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 3kor_1_D DATA FIRST_RESID 0 DATA SEQUENCE SXQIEKLRGA ALDELFDAIL TLENREECYQ FFDDLCTVNE IQSLSQRLQV DATA SEQUENCE AKXIKQGYTY ATIEQESGAS TATISRVKRS LQWGNDAYTX ILDRXNIETN 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 0.000 174.617 174.600 0.028 0.000 1.055 0 S CA 0.000 58.213 58.200 0.022 0.000 1.107 0 S CB 0.000 63.211 63.200 0.018 0.000 0.593 3 I N 2.521 123.121 120.570 0.050 0.000 2.700 3 I HA -0.206 3.964 4.170 -0.000 0.000 0.261 3 I C 1.585 177.737 176.117 0.058 0.000 1.219 3 I CA 1.149 62.489 61.300 0.067 0.000 1.463 3 I CB 0.338 38.399 38.000 0.102 0.000 1.092 3 I HN 0.154 nan 8.210 nan 0.000 0.452 4 E N 1.006 121.234 120.200 0.046 0.000 2.171 4 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 4 E C 1.956 178.573 176.600 0.028 0.000 0.997 4 E CA 1.062 57.484 56.400 0.037 0.000 0.810 4 E CB -0.199 29.518 29.700 0.030 0.000 0.738 4 E HN 0.570 nan 8.360 nan 0.000 0.467 5 K N 0.167 120.582 120.400 0.025 0.000 2.113 5 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 5 K C 2.027 178.635 176.600 0.013 0.000 1.047 5 K CA 1.000 57.297 56.287 0.017 0.000 0.928 5 K CB -0.068 32.441 32.500 0.016 0.000 0.716 5 K HN 0.141 nan 8.250 nan 0.000 0.446 6 L N -0.147 121.086 121.223 0.017 0.000 2.616 6 L HA 0.123 4.463 4.340 -0.000 0.000 0.229 6 L C 0.892 177.762 176.870 -0.000 0.000 1.110 6 L CA -0.402 54.440 54.840 0.004 0.000 0.884 6 L CB 0.103 42.162 42.059 -0.000 0.000 1.115 6 L HN 0.062 nan 8.230 nan 0.000 0.481 7 R N 1.384 121.896 120.500 0.019 0.000 2.537 7 R HA 0.320 4.660 4.340 -0.000 0.000 0.281 7 R C 0.031 176.334 176.300 0.006 0.000 0.988 7 R CA 1.055 57.170 56.100 0.025 0.000 1.077 7 R CB 0.256 30.581 30.300 0.041 0.000 0.932 7 R HN 0.218 nan 8.270 nan 0.000 0.409 8 G N 1.114 109.911 108.800 -0.004 0.000 2.327 8 G HA2 0.255 4.215 3.960 -0.000 0.000 0.291 8 G HA3 0.255 4.215 3.960 -0.000 0.000 0.291 8 G C -0.128 174.758 174.900 -0.023 0.000 1.290 8 G CA -0.195 44.899 45.100 -0.010 0.000 0.857 8 G HN 0.621 nan 8.290 nan 0.000 0.520 9 A N -0.468 122.340 122.820 -0.021 0.000 1.917 9 A HA 0.230 4.550 4.320 -0.000 0.000 0.219 9 A C 2.814 180.371 177.584 -0.045 0.000 1.182 9 A CA 3.349 55.371 52.037 -0.024 0.000 0.633 9 A CB -1.029 17.960 19.000 -0.018 0.000 0.819 9 A HN 2.135 nan 8.150 nan 0.000 0.448 10 A N -0.887 121.899 122.820 -0.056 0.000 1.898 10 A HA 0.018 4.337 4.320 -0.000 0.000 0.216 10 A C 2.129 179.631 177.584 -0.136 0.000 1.181 10 A CA 1.718 53.709 52.037 -0.076 0.000 0.620 10 A CB -0.559 18.402 19.000 -0.065 0.000 0.819 10 A HN 0.644 nan 8.150 nan 0.000 0.442 11 L N 0.093 121.211 121.223 -0.174 0.000 2.072 11 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 11 L C 1.556 178.178 176.870 -0.413 0.000 1.079 11 L CA 2.265 56.893 54.840 -0.354 0.000 0.752 11 L CB -0.765 41.118 42.059 -0.293 0.000 0.906 11 L HN 0.318 nan 8.230 nan 0.000 0.436 12 D N -0.267 120.040 120.400 -0.156 0.000 2.133 12 D HA -0.262 4.378 4.640 -0.000 0.000 0.195 12 D C 2.064 178.342 176.300 -0.037 0.000 0.997 12 D CA 1.549 55.531 54.000 -0.030 0.000 0.840 12 D CB 0.026 40.833 40.800 0.012 0.000 0.947 12 D HN 0.532 nan 8.370 nan 0.000 0.452 13 E N -0.222 119.937 120.200 -0.070 0.000 2.077 13 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 13 E C 2.089 178.657 176.600 -0.053 0.000 0.989 13 E CA 0.359 56.731 56.400 -0.046 0.000 0.800 13 E CB -0.090 29.585 29.700 -0.043 0.000 0.746 13 E HN 0.088 nan 8.360 nan 0.000 0.452 14 L N 0.090 121.233 121.223 -0.133 0.000 2.012 14 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 14 L C 1.857 178.746 176.870 0.030 0.000 1.073 14 L CA 1.748 56.523 54.840 -0.108 0.000 0.748 14 L CB -0.540 41.365 42.059 -0.257 0.000 0.891 14 L HN 0.136 nan 8.230 nan 0.000 0.431 15 F N 0.134 120.100 119.950 0.027 0.000 2.146 15 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 15 F C 2.356 178.150 175.800 -0.011 0.000 1.096 15 F CA 0.984 58.995 58.000 0.019 0.000 1.275 15 F CB -1.365 37.646 39.000 0.018 0.000 1.008 15 F HN 0.175 nan 8.300 nan 0.000 0.480 16 D N 0.263 120.756 120.400 0.155 0.000 2.149 16 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 16 D C 2.363 178.662 176.300 -0.001 0.000 0.990 16 D CA 1.476 55.511 54.000 0.059 0.000 0.839 16 D CB -0.585 40.233 40.800 0.030 0.000 0.948 16 D HN 0.210 nan 8.370 nan 0.000 0.460 17 A N 0.578 123.380 122.820 -0.029 0.000 1.877 17 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 17 A C 2.381 179.815 177.584 -0.249 0.000 1.186 17 A CA 0.974 52.919 52.037 -0.153 0.000 0.620 17 A CB -0.751 18.158 19.000 -0.151 0.000 0.822 17 A HN 0.210 nan 8.150 nan 0.000 0.443 18 I N -0.316 120.188 120.570 -0.110 0.000 2.286 18 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 18 I C 2.190 178.283 176.117 -0.041 0.000 1.115 18 I CA 0.993 62.254 61.300 -0.066 0.000 1.392 18 I CB -0.233 37.880 38.000 0.189 0.000 1.065 18 I HN 0.287 nan 8.210 nan 0.000 0.418 19 L N 0.234 121.451 121.223 -0.011 0.000 2.275 19 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 19 L C 2.648 179.493 176.870 -0.042 0.000 1.119 19 L CA 1.639 56.471 54.840 -0.013 0.000 0.790 19 L CB -0.860 41.201 42.059 0.004 0.000 0.919 19 L HN 0.433 nan 8.230 nan 0.000 0.443 20 T N -2.336 112.170 114.554 -0.081 0.000 3.072 20 T HA 0.021 4.371 4.350 -0.000 0.000 0.266 20 T C 0.819 175.460 174.700 -0.098 0.000 1.127 20 T CA -0.033 62.013 62.100 -0.090 0.000 1.107 20 T CB -0.458 68.345 68.868 -0.109 0.000 0.910 20 T HN 0.080 nan 8.240 nan 0.000 0.513 21 L N 1.832 122.985 121.223 -0.117 0.000 2.490 21 L HA 0.214 4.554 4.340 -0.000 0.000 0.274 21 L C 1.430 178.288 176.870 -0.020 0.000 1.201 21 L CA -0.141 54.653 54.840 -0.078 0.000 0.869 21 L CB 0.522 42.551 42.059 -0.050 0.000 1.123 21 L HN 0.145 nan 8.230 nan 0.000 0.484 22 E N 1.587 121.786 120.200 -0.002 0.000 2.485 22 E HA 0.089 4.438 4.350 -0.000 0.000 0.213 22 E C -0.486 176.131 176.600 0.028 0.000 0.923 22 E CA 0.151 56.556 56.400 0.009 0.000 1.054 22 E CB 0.633 30.334 29.700 0.003 0.000 1.077 22 E HN 0.825 nan 8.360 nan 0.000 0.509 23 N N -1.224 117.505 118.700 0.047 0.000 2.853 23 N HA 0.177 4.916 4.740 -0.000 0.000 0.258 23 N C 0.279 175.850 175.510 0.103 0.000 1.444 23 N CA -0.710 52.379 53.050 0.064 0.000 0.837 23 N CB 1.234 39.753 38.487 0.053 0.000 1.489 23 N HN -0.281 nan 8.380 nan 0.000 0.529 24 R N -0.663 119.908 120.500 0.118 0.000 2.092 24 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 24 R C 0.962 177.430 176.300 0.280 0.000 1.119 24 R CA 1.471 57.682 56.100 0.185 0.000 0.970 24 R CB -0.113 30.295 30.300 0.180 0.000 0.864 24 R HN 0.738 nan 8.270 nan 0.000 0.440 25 E N 0.850 121.170 120.200 0.200 0.000 2.106 25 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 25 E C 1.493 178.228 176.600 0.224 0.000 0.984 25 E CA 1.453 57.975 56.400 0.204 0.000 0.806 25 E CB 0.085 29.834 29.700 0.081 0.000 0.750 25 E HN 0.378 nan 8.360 nan 0.000 0.458 26 E N -0.702 119.597 120.200 0.166 0.000 2.118 26 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 26 E C 2.158 178.891 176.600 0.222 0.000 0.992 26 E CA 1.211 57.702 56.400 0.151 0.000 0.804 26 E CB -0.189 29.560 29.700 0.082 0.000 0.741 26 E HN 0.365 nan 8.360 nan 0.000 0.458 27 C N 0.126 119.585 119.300 0.265 0.000 2.429 27 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 27 C C 2.372 177.592 174.990 0.383 0.000 1.262 27 C CA 0.383 59.630 59.018 0.383 0.000 1.733 27 C CB -1.018 26.902 27.740 0.300 0.000 2.010 27 C HN 0.454 nan 8.230 nan 0.000 0.483 28 Y N 1.298 121.734 120.300 0.227 0.000 2.114 28 Y HA -0.289 4.261 4.550 0.001 0.000 0.282 28 Y C 2.727 178.723 175.900 0.160 0.000 1.165 28 Y CA 2.113 60.316 58.100 0.172 0.000 1.148 28 Y CB -0.548 37.974 38.460 0.104 0.000 0.972 28 Y HN 0.441 nan 8.280 nan 0.000 0.504 29 Q N -1.495 118.485 119.800 0.299 0.000 2.079 29 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 29 Q C 2.079 178.173 176.000 0.157 0.000 0.974 29 Q CA 1.710 57.629 55.803 0.193 0.000 0.840 29 Q CB -0.420 28.412 28.738 0.157 0.000 0.898 29 Q HN 0.484 nan 8.270 nan 0.000 0.430 30 F N 0.014 119.967 119.950 0.004 0.000 2.113 30 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 30 F C 1.479 177.141 175.800 -0.229 0.000 1.103 30 F CA 1.199 59.104 58.000 -0.158 0.000 1.248 30 F CB -0.107 38.720 39.000 -0.288 0.000 0.999 30 F HN -0.051 nan 8.300 nan 0.000 0.475 31 F N 0.456 120.384 119.950 -0.037 0.000 2.407 31 F HA -0.061 4.465 4.527 -0.001 0.000 0.299 31 F C 2.213 177.925 175.800 -0.147 0.000 1.097 31 F CA 1.391 59.294 58.000 -0.162 0.000 1.422 31 F CB -0.861 38.103 39.000 -0.061 0.000 1.067 31 F HN 0.037 nan 8.300 nan 0.000 0.539 32 D N 0.131 120.571 120.400 0.067 0.000 2.144 32 D HA -0.177 4.463 4.640 -0.000 0.000 0.199 32 D C 1.738 178.014 176.300 -0.040 0.000 0.984 32 D CA 1.488 55.511 54.000 0.038 0.000 0.834 32 D CB -0.058 40.793 40.800 0.085 0.000 0.955 32 D HN 0.031 nan 8.370 nan 0.000 0.465 33 D N -0.494 119.839 120.400 -0.112 0.000 2.097 33 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 33 D C 1.981 178.146 176.300 -0.224 0.000 0.984 33 D CA 0.484 54.391 54.000 -0.156 0.000 0.826 33 D CB -0.351 40.346 40.800 -0.172 0.000 0.973 33 D HN 0.209 nan 8.370 nan 0.000 0.460 34 L N -0.163 120.820 121.223 -0.401 0.000 2.056 34 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 34 L C 0.501 177.272 176.870 -0.164 0.000 1.078 34 L CA 1.144 55.749 54.840 -0.391 0.000 0.749 34 L CB 0.244 41.874 42.059 -0.715 0.000 0.901 34 L HN 0.034 nan 8.230 nan 0.000 0.433 35 C N -1.439 117.812 119.300 -0.081 0.000 2.719 35 C HA 0.622 5.082 4.460 -0.000 0.000 0.327 35 C C 0.554 175.540 174.990 -0.007 0.000 1.238 35 C CA -0.575 58.439 59.018 -0.008 0.000 1.727 35 C CB 1.386 29.164 27.740 0.063 0.000 2.256 35 C HN 0.518 nan 8.230 nan 0.000 0.489 36 T N -0.843 113.711 114.554 -0.001 0.000 2.849 36 T HA 0.327 4.677 4.350 -0.000 0.000 0.284 36 T C 1.121 175.825 174.700 0.006 0.000 1.004 36 T CA -0.449 61.651 62.100 0.000 0.000 1.021 36 T CB 0.568 69.435 68.868 -0.001 0.000 1.013 36 T HN 0.391 nan 8.240 nan 0.000 0.527 37 V N 1.917 121.836 119.914 0.008 0.000 2.282 37 V HA -0.228 3.891 4.120 -0.000 0.000 0.249 37 V C 2.709 178.803 176.094 0.001 0.000 1.057 37 V CA 2.162 64.468 62.300 0.009 0.000 1.032 37 V CB -1.083 30.748 31.823 0.013 0.000 0.645 37 V HN 0.807 nan 8.190 nan 0.000 0.447 38 N N 0.047 118.747 118.700 -0.000 0.000 2.120 38 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 38 N C 1.845 177.351 175.510 -0.007 0.000 1.024 38 N CA 1.565 54.612 53.050 -0.004 0.000 0.852 38 N CB -0.312 38.174 38.487 -0.002 0.000 1.003 38 N HN 0.621 nan 8.380 nan 0.000 0.424 39 E N 0.398 120.596 120.200 -0.003 0.000 2.051 39 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 39 E C 2.018 178.608 176.600 -0.017 0.000 0.991 39 E CA 0.811 57.209 56.400 -0.003 0.000 0.799 39 E CB -0.135 29.570 29.700 0.008 0.000 0.748 39 E HN 0.335 nan 8.360 nan 0.000 0.449 40 I N 1.035 121.592 120.570 -0.022 0.000 2.226 40 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 40 I C 2.783 178.862 176.117 -0.062 0.000 1.100 40 I CA 1.199 62.465 61.300 -0.057 0.000 1.374 40 I CB -0.238 37.731 38.000 -0.052 0.000 1.057 40 I HN 0.150 nan 8.210 nan 0.000 0.413 41 Q N 0.293 120.071 119.800 -0.038 0.000 2.084 41 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 41 Q C 2.348 178.326 176.000 -0.036 0.000 0.978 41 Q CA 2.115 57.897 55.803 -0.034 0.000 0.844 41 Q CB -0.064 28.662 28.738 -0.020 0.000 0.898 41 Q HN 0.398 nan 8.270 nan 0.000 0.426 42 S N -0.157 115.525 115.700 -0.029 0.000 2.368 42 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 42 S C 1.895 176.479 174.600 -0.027 0.000 1.030 42 S CA 1.004 59.190 58.200 -0.024 0.000 0.999 42 S CB -0.224 62.968 63.200 -0.013 0.000 0.844 42 S HN 0.449 nan 8.310 nan 0.000 0.459 43 L N 0.725 121.925 121.223 -0.038 0.000 2.056 43 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 43 L C 2.825 179.665 176.870 -0.049 0.000 1.078 43 L CA 1.407 56.221 54.840 -0.043 0.000 0.749 43 L CB -0.816 41.192 42.059 -0.085 0.000 0.901 43 L HN 0.364 nan 8.230 nan 0.000 0.433 44 S N -0.454 115.203 115.700 -0.071 0.000 2.370 44 S HA -0.294 4.176 4.470 -0.000 0.000 0.226 44 S C 2.029 176.598 174.600 -0.051 0.000 1.033 44 S CA 1.756 59.916 58.200 -0.068 0.000 1.011 44 S CB -0.141 63.015 63.200 -0.073 0.000 0.852 44 S HN 0.449 nan 8.310 nan 0.000 0.457 45 Q N 0.087 119.858 119.800 -0.049 0.000 2.084 45 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 45 Q C 2.365 178.326 176.000 -0.065 0.000 0.978 45 Q CA 1.275 57.043 55.803 -0.058 0.000 0.844 45 Q CB -0.082 28.625 28.738 -0.052 0.000 0.898 45 Q HN 0.544 nan 8.270 nan 0.000 0.426 46 R N -0.080 120.396 120.500 -0.039 0.000 2.081 46 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 46 R C 2.374 178.631 176.300 -0.071 0.000 1.131 46 R CA 1.318 57.398 56.100 -0.033 0.000 0.960 46 R CB -0.388 29.942 30.300 0.051 0.000 0.856 46 R HN 0.254 nan 8.270 nan 0.000 0.436 47 L N 0.979 122.201 121.223 -0.000 0.000 2.093 47 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 47 L C 2.051 178.861 176.870 -0.100 0.000 1.085 47 L CA 1.750 56.594 54.840 0.006 0.000 0.755 47 L CB -0.340 41.762 42.059 0.071 0.000 0.904 47 L HN 0.077 nan 8.230 nan 0.000 0.435 48 Q N -0.506 119.240 119.800 -0.089 0.000 2.084 48 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 48 Q C 2.366 178.280 176.000 -0.144 0.000 0.978 48 Q CA 1.895 57.636 55.803 -0.104 0.000 0.844 48 Q CB -0.783 27.898 28.738 -0.095 0.000 0.898 48 Q HN 0.480 nan 8.270 nan 0.000 0.426 49 V N 1.323 121.137 119.914 -0.166 0.000 2.287 49 V HA -0.288 3.831 4.120 -0.000 0.000 0.248 49 V C 2.434 178.388 176.094 -0.233 0.000 1.053 49 V CA 1.862 64.045 62.300 -0.196 0.000 1.027 49 V CB -1.238 30.463 31.823 -0.203 0.000 0.646 49 V HN 0.345 nan 8.190 nan 0.000 0.447 50 A N -0.142 122.458 122.820 -0.367 0.000 1.892 50 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 50 A C 1.694 179.124 177.584 -0.257 0.000 1.188 50 A CA 1.813 53.547 52.037 -0.505 0.000 0.631 50 A CB -0.402 17.870 19.000 -1.214 0.000 0.822 50 A HN 0.575 nan 8.150 nan 0.000 0.447 54 K N 1.433 121.838 120.400 0.009 0.000 2.283 54 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 54 K C 1.452 178.060 176.600 0.013 0.000 1.048 54 K CA 1.141 57.430 56.287 0.003 0.000 0.948 54 K CB 0.005 32.500 32.500 -0.009 0.000 0.742 54 K HN 0.410 nan 8.250 nan 0.000 0.458 55 Q N -0.748 119.080 119.800 0.048 0.000 2.425 55 Q HA 0.048 4.388 4.340 -0.000 0.000 0.204 55 Q C 0.731 176.668 176.000 -0.106 0.000 0.933 55 Q CA 0.500 56.308 55.803 0.009 0.000 0.939 55 Q CB 0.811 29.616 28.738 0.113 0.000 1.044 55 Q HN 0.489 nan 8.270 nan 0.000 0.513 56 G N -0.033 108.739 108.800 -0.047 0.000 2.144 56 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 56 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 56 G C -0.379 174.455 174.900 -0.110 0.000 0.988 56 G CA -0.489 44.558 45.100 -0.087 0.000 0.659 56 G HN 0.250 nan 8.290 nan 0.000 0.522 57 Y N 1.977 122.284 120.300 0.012 0.000 2.457 57 Y HA 0.408 4.958 4.550 -0.000 0.000 0.341 57 Y C 1.770 177.706 175.900 0.060 0.000 1.240 57 Y CA 0.808 58.922 58.100 0.023 0.000 1.437 57 Y CB 0.563 39.030 38.460 0.011 0.000 1.328 57 Y HN 0.282 nan 8.280 nan 0.000 0.588 58 T N -1.224 113.468 114.554 0.230 0.000 2.874 58 T HA 0.132 4.482 4.350 -0.000 0.000 0.281 58 T C 0.646 175.516 174.700 0.283 0.000 0.994 58 T CA -0.641 61.579 62.100 0.200 0.000 1.015 58 T CB 0.543 69.475 68.868 0.108 0.000 1.028 58 T HN 0.485 nan 8.240 nan 0.000 0.523 59 Y N 0.773 121.093 120.300 0.033 0.000 2.193 59 Y HA -0.065 4.485 4.550 -0.000 0.000 0.285 59 Y C 2.946 178.853 175.900 0.011 0.000 1.166 59 Y CA 1.037 59.147 58.100 0.016 0.000 1.181 59 Y CB -1.506 36.959 38.460 0.009 0.000 0.976 59 Y HN 0.863 nan 8.280 nan 0.000 0.520 60 A N -0.638 122.287 122.820 0.175 0.000 1.902 60 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 60 A C 2.359 179.980 177.584 0.061 0.000 1.181 60 A CA 2.314 54.408 52.037 0.094 0.000 0.623 60 A CB -1.157 17.887 19.000 0.072 0.000 0.818 60 A HN 0.433 nan 8.150 nan 0.000 0.443 61 T N 0.350 114.952 114.554 0.079 0.000 2.821 61 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 61 T C 1.784 176.459 174.700 -0.040 0.000 1.046 61 T CA 1.433 63.560 62.100 0.045 0.000 1.139 61 T CB -0.406 68.548 68.868 0.142 0.000 0.871 61 T HN 0.440 nan 8.240 nan 0.000 0.454 62 I N 1.038 121.591 120.570 -0.029 0.000 2.179 62 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 62 I C 2.634 178.693 176.117 -0.097 0.000 1.088 62 I CA 1.412 62.648 61.300 -0.105 0.000 1.357 62 I CB -0.431 37.505 38.000 -0.106 0.000 1.051 62 I HN 0.302 nan 8.210 nan 0.000 0.409 63 E N 0.431 120.597 120.200 -0.057 0.000 2.058 63 E HA -0.321 4.029 4.350 -0.000 0.000 0.194 63 E C 2.181 178.755 176.600 -0.044 0.000 0.997 63 E CA 1.426 57.797 56.400 -0.047 0.000 0.801 63 E CB -0.176 29.516 29.700 -0.014 0.000 0.746 63 E HN 0.495 nan 8.360 nan 0.000 0.450 64 Q N 0.423 120.202 119.800 -0.035 0.000 2.084 64 Q HA -0.206 4.133 4.340 -0.000 0.000 0.202 64 Q C 1.696 177.664 176.000 -0.054 0.000 0.978 64 Q CA 1.237 57.019 55.803 -0.034 0.000 0.844 64 Q CB 0.230 28.956 28.738 -0.019 0.000 0.898 64 Q HN 0.167 nan 8.270 nan 0.000 0.426 65 E N -0.292 119.856 120.200 -0.086 0.000 2.250 65 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 65 E C 1.828 178.369 176.600 -0.099 0.000 0.986 65 E CA 1.080 57.417 56.400 -0.106 0.000 0.849 65 E CB 0.541 30.136 29.700 -0.175 0.000 0.797 65 E HN 0.420 nan 8.360 nan 0.000 0.482 66 S N -1.476 114.164 115.700 -0.101 0.000 2.505 66 S HA 0.292 4.762 4.470 -0.000 0.000 0.216 66 S C 1.637 176.196 174.600 -0.069 0.000 1.018 66 S CA 0.660 58.805 58.200 -0.092 0.000 0.911 66 S CB 0.891 64.023 63.200 -0.113 0.000 0.818 66 S HN 0.232 nan 8.310 nan 0.000 0.497 67 G N 1.319 110.082 108.800 -0.061 0.000 2.199 67 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.254 67 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.254 67 G C 0.339 175.210 174.900 -0.049 0.000 0.982 67 G CA -0.020 45.052 45.100 -0.046 0.000 0.632 67 G HN 1.367 nan 8.290 nan 0.000 0.529 68 A N 0.659 123.439 122.820 -0.066 0.000 2.477 68 A HA 0.659 4.979 4.320 -0.000 0.000 0.246 68 A C 1.112 178.658 177.584 -0.064 0.000 1.078 68 A CA 1.034 53.028 52.037 -0.072 0.000 0.770 68 A CB 0.262 19.200 19.000 -0.104 0.000 1.011 68 A HN 2.013 nan 8.150 nan 0.000 0.494 69 S N 1.908 117.577 115.700 -0.051 0.000 2.600 69 S HA 0.176 4.646 4.470 -0.000 0.000 0.265 69 S C 1.119 175.688 174.600 -0.052 0.000 1.325 69 S CA 0.281 58.459 58.200 -0.037 0.000 1.002 69 S CB 0.466 63.652 63.200 -0.022 0.000 0.921 69 S HN 0.689 nan 8.310 nan 0.000 0.554 70 T N 1.860 116.401 114.554 -0.021 0.000 2.759 70 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 70 T C 2.124 176.815 174.700 -0.015 0.000 1.042 70 T CA 1.528 63.625 62.100 -0.005 0.000 1.140 70 T CB -0.865 68.045 68.868 0.069 0.000 0.864 70 T HN 0.816 nan 8.240 nan 0.000 0.455 71 A N 1.474 124.291 122.820 -0.005 0.000 1.877 71 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 71 A C 2.594 180.166 177.584 -0.019 0.000 1.186 71 A CA 2.069 54.107 52.037 0.002 0.000 0.620 71 A CB -1.342 17.662 19.000 0.006 0.000 0.822 71 A HN 0.448 nan 8.150 nan 0.000 0.443 72 T N 0.577 115.108 114.554 -0.039 0.000 2.684 72 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 72 T C 1.799 176.441 174.700 -0.096 0.000 1.036 72 T CA 1.713 63.782 62.100 -0.053 0.000 1.148 72 T CB -0.507 68.327 68.868 -0.057 0.000 0.863 72 T HN 0.434 nan 8.240 nan 0.000 0.436 73 I N 1.043 121.512 120.570 -0.169 0.000 2.163 73 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 73 I C 2.734 178.699 176.117 -0.254 0.000 1.085 73 I CA 1.013 62.122 61.300 -0.319 0.000 1.347 73 I CB -0.497 37.146 38.000 -0.595 0.000 1.044 73 I HN 0.182 nan 8.210 nan 0.000 0.408 74 S N 0.460 116.089 115.700 -0.118 0.000 2.359 74 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 74 S C 2.083 176.707 174.600 0.040 0.000 1.035 74 S CA 1.387 59.608 58.200 0.034 0.000 1.018 74 S CB -0.316 62.935 63.200 0.084 0.000 0.876 74 S HN 0.380 nan 8.310 nan 0.000 0.448 75 R N 0.326 120.837 120.500 0.018 0.000 2.081 75 R HA -0.033 4.306 4.340 -0.000 0.000 0.235 75 R C 2.261 178.590 176.300 0.047 0.000 1.131 75 R CA 1.213 57.339 56.100 0.042 0.000 0.960 75 R CB -0.603 29.717 30.300 0.034 0.000 0.856 75 R HN 0.256 nan 8.270 nan 0.000 0.436 76 V N 1.467 121.379 119.914 -0.003 0.000 2.295 76 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 76 V C 2.277 178.366 176.094 -0.010 0.000 1.049 76 V CA 1.895 64.182 62.300 -0.023 0.000 1.024 76 V CB -0.440 31.299 31.823 -0.141 0.000 0.648 76 V HN 0.214 nan 8.190 nan 0.000 0.447 77 K N 0.630 121.022 120.400 -0.012 0.000 2.074 77 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 77 K C 2.319 178.967 176.600 0.079 0.000 1.048 77 K CA 1.725 58.037 56.287 0.042 0.000 0.926 77 K CB -0.429 32.148 32.500 0.129 0.000 0.713 77 K HN 0.283 nan 8.250 nan 0.000 0.444 78 R N 0.170 120.743 120.500 0.122 0.000 2.091 78 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 78 R C 2.221 178.640 176.300 0.199 0.000 1.136 78 R CA 2.047 58.266 56.100 0.198 0.000 0.959 78 R CB -0.471 29.949 30.300 0.200 0.000 0.856 78 R HN 0.476 nan 8.270 nan 0.000 0.437 79 S N 0.251 116.048 115.700 0.161 0.000 2.423 79 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 79 S C 2.122 176.815 174.600 0.155 0.000 1.014 79 S CA 0.783 59.090 58.200 0.179 0.000 0.965 79 S CB -0.362 62.967 63.200 0.214 0.000 0.785 79 S HN 0.351 nan 8.310 nan 0.000 0.495 80 L N 0.626 121.912 121.223 0.105 0.000 2.141 80 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 80 L C 3.110 179.943 176.870 -0.063 0.000 1.094 80 L CA 1.573 56.443 54.840 0.049 0.000 0.763 80 L CB -0.455 41.602 42.059 -0.003 0.000 0.908 80 L HN 0.453 nan 8.230 nan 0.000 0.437 81 Q N -0.972 118.736 119.800 -0.154 0.000 2.204 81 Q HA -0.124 4.216 4.340 -0.000 0.000 0.198 81 Q C 1.276 176.878 176.000 -0.663 0.000 0.946 81 Q CA 1.177 56.676 55.803 -0.505 0.000 0.859 81 Q CB 0.217 28.536 28.738 -0.698 0.000 0.946 81 Q HN 0.540 nan 8.270 nan 0.000 0.474 82 W N -0.852 120.474 121.300 0.043 0.000 2.702 82 W HA 0.387 5.047 4.660 -0.000 0.000 0.369 82 W C 0.750 177.288 176.519 0.032 0.000 0.987 82 W CA -0.461 56.904 57.345 0.034 0.000 1.702 82 W CB 0.683 30.162 29.460 0.031 0.000 1.138 82 W HN 0.103 nan 8.180 nan 0.000 0.552 83 G N 0.618 109.528 108.800 0.183 0.000 2.829 83 G HA2 0.028 3.988 3.960 -0.000 0.000 0.173 83 G HA3 0.028 3.988 3.960 -0.000 0.000 0.173 83 G C 0.670 175.615 174.900 0.076 0.000 1.476 83 G CA -0.286 44.889 45.100 0.124 0.000 1.072 83 G HN -0.052 nan 8.290 nan 0.000 0.577 84 N N 0.193 118.911 118.700 0.030 0.000 2.235 84 N HA 0.078 4.818 4.740 -0.000 0.000 0.209 84 N C 0.035 175.539 175.510 -0.010 0.000 1.122 84 N CA 0.359 53.411 53.050 0.004 0.000 0.845 84 N CB 0.734 39.206 38.487 -0.025 0.000 1.004 84 N HN 0.516 nan 8.380 nan 0.000 0.499 85 D N -0.118 120.286 120.400 0.007 0.000 2.911 85 D HA -0.212 4.427 4.640 -0.000 0.000 0.227 85 D C 0.921 177.217 176.300 -0.006 0.000 1.164 85 D CA 0.745 54.753 54.000 0.013 0.000 0.782 85 D CB -0.897 39.903 40.800 0.001 0.000 1.094 85 D HN 0.400 nan 8.370 nan 0.000 0.425 86 A N -1.181 121.601 122.820 -0.062 0.000 2.016 86 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 86 A C 1.698 179.215 177.584 -0.112 0.000 1.162 86 A CA 1.012 52.974 52.037 -0.126 0.000 0.662 86 A CB -0.384 18.487 19.000 -0.214 0.000 0.812 86 A HN 0.440 nan 8.150 nan 0.000 0.450 87 Y N 1.241 121.525 120.300 -0.026 0.000 2.200 87 Y HA -0.084 4.466 4.550 -0.000 0.000 0.290 87 Y C 1.942 177.828 175.900 -0.023 0.000 1.137 87 Y CA 1.079 59.163 58.100 -0.026 0.000 1.163 87 Y CB -1.242 37.204 38.460 -0.023 0.000 0.988 87 Y HN 0.119 nan 8.280 nan 0.000 0.518 91 L N 1.492 122.741 121.223 0.044 0.000 2.093 91 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 91 L C 2.249 179.133 176.870 0.024 0.000 1.085 91 L CA 2.239 57.103 54.840 0.039 0.000 0.755 91 L CB -0.544 41.544 42.059 0.048 0.000 0.904 91 L HN 0.424 nan 8.230 nan 0.000 0.435 92 D N -0.013 120.399 120.400 0.019 0.000 2.123 92 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 92 D C 1.378 177.683 176.300 0.008 0.000 0.992 92 D CA 0.933 54.939 54.000 0.011 0.000 0.833 92 D CB 0.235 41.039 40.800 0.007 0.000 0.954 92 D HN 0.112 nan 8.370 nan 0.000 0.455 96 I N 1.312 121.891 120.570 0.016 0.000 2.342 96 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 96 I C 0.623 176.750 176.117 0.017 0.000 1.010 96 I CA -0.262 61.049 61.300 0.019 0.000 1.308 96 I CB 0.697 38.711 38.000 0.023 0.000 1.400 96 I HN 0.123 nan 8.210 nan 0.000 0.488 97 E N 5.084 125.294 120.200 0.016 0.000 2.316 97 E HA 0.296 4.646 4.350 -0.000 0.000 0.275 97 E C 0.134 176.740 176.600 0.010 0.000 1.029 97 E CA 0.006 56.412 56.400 0.009 0.000 0.871 97 E CB 1.095 30.798 29.700 0.005 0.000 1.022 97 E HN 0.673 nan 8.360 nan 0.000 0.418 98 T N 0.334 114.889 114.554 0.003 0.000 2.896 98 T HA 0.449 4.799 4.350 -0.000 0.000 0.297 98 T C 0.268 174.961 174.700 -0.011 0.000 1.108 98 T CA -1.064 61.035 62.100 -0.000 0.000 1.004 98 T CB 1.378 70.249 68.868 0.005 0.000 1.159 98 T HN 0.080 nan 8.240 nan 0.000 0.499 99 N N 0.000 118.689 118.700 -0.018 0.000 1.763 99 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 99 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 99 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667