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 3ahs_1_B DATA FIRST_RESID 1 DATA SEQUENCE cDIPQSTNcG GNVYSNDDIN TAIQGALDDV ADGDRPDNYP HQYYDEASED DATA SEQUENCE ITLccGSGPW SEFPLVYNGP YYSSRDNYVS PGPDRVIYQT NTGEFcATVT DATA SEQUENCE HTGAASYDGF TQcS 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.199 174.090 0.182 0.000 1.270 1 c CA 0.000 56.417 56.329 0.146 0.000 1.963 1 c CB 0.000 42.591 42.510 0.135 0.000 2.134 2 D N 1.042 121.494 120.400 0.087 0.000 2.443 2 D HA 0.361 5.004 4.640 0.005 0.000 0.239 2 D C 0.387 176.631 176.300 -0.094 0.000 1.136 2 D CA 0.433 54.440 54.000 0.012 0.000 0.879 2 D CB 0.500 41.290 40.800 -0.017 0.000 1.195 2 D HN 0.597 nan 8.370 nan 0.000 0.443 3 I N 4.166 124.590 120.570 -0.243 0.000 2.683 3 I HA 0.006 4.179 4.170 0.005 0.000 0.286 3 I C -1.542 174.333 176.117 -0.404 0.000 1.175 3 I CA -1.203 59.732 61.300 -0.608 0.000 1.429 3 I CB 0.213 37.936 38.000 -0.462 0.000 1.371 3 I HN 0.140 nan 8.210 nan 0.000 0.569 4 P HA 0.028 nan 4.420 nan 0.000 0.272 4 P C -0.102 177.101 177.300 -0.163 0.000 1.240 4 P CA -0.370 62.601 63.100 -0.215 0.000 0.791 4 P CB 0.720 32.324 31.700 -0.159 0.000 0.978 5 Q N -0.267 119.477 119.800 -0.093 0.000 2.170 5 Q HA -0.032 4.311 4.340 0.005 0.000 0.203 5 Q C 1.007 176.979 176.000 -0.048 0.000 0.976 5 Q CA 1.414 57.178 55.803 -0.064 0.000 0.858 5 Q CB -0.289 28.424 28.738 -0.041 0.000 0.907 5 Q HN 0.726 nan 8.270 nan 0.000 0.433 6 S N -2.358 113.318 115.700 -0.041 0.000 2.643 6 S HA 0.581 5.054 4.470 0.005 0.000 0.270 6 S C -0.771 173.829 174.600 -0.000 0.000 1.166 6 S CA -0.731 57.464 58.200 -0.008 0.000 0.815 6 S CB 2.531 65.737 63.200 0.009 0.000 1.139 6 S HN -0.026 nan 8.310 nan 0.000 0.472 7 T N 0.903 115.484 114.554 0.045 0.000 2.916 7 T HA 0.594 4.947 4.350 0.005 0.000 0.305 7 T C -2.014 172.737 174.700 0.084 0.000 1.119 7 T CA -0.555 61.583 62.100 0.063 0.000 1.008 7 T CB 1.466 70.382 68.868 0.080 0.000 1.129 7 T HN 0.697 nan 8.240 nan 0.000 0.480 8 N N 3.073 121.810 118.700 0.060 0.000 2.564 8 N HA 0.321 5.064 4.740 0.005 0.000 0.248 8 N C -1.098 174.446 175.510 0.058 0.000 0.986 8 N CA -0.406 52.672 53.050 0.046 0.000 0.921 8 N CB 0.410 38.910 38.487 0.022 0.000 1.136 8 N HN 0.556 nan 8.380 nan 0.000 0.509 9 c N 2.694 121.348 118.600 0.090 0.000 2.138 9 c HA 0.494 5.067 4.570 0.005 0.000 0.398 9 c C 1.421 175.552 174.090 0.069 0.000 1.029 9 c CA -0.353 56.030 56.329 0.091 0.000 1.426 9 c CB -1.000 41.609 42.510 0.164 0.000 1.652 9 c HN 0.864 nan 8.230 nan 0.000 0.486 10 G N 2.005 110.833 108.800 0.048 0.000 2.283 10 G HA2 0.055 4.018 3.960 0.005 0.000 0.280 10 G HA3 0.055 4.018 3.960 0.005 0.000 0.280 10 G C 1.029 175.950 174.900 0.035 0.000 1.029 10 G CA 0.795 45.921 45.100 0.043 0.000 0.840 10 G HN 1.906 nan 8.290 nan 0.000 0.505 11 G N -1.505 107.308 108.800 0.023 0.000 2.238 11 G HA2 -0.245 3.718 3.960 0.005 0.000 0.217 11 G HA3 -0.245 3.718 3.960 0.005 0.000 0.217 11 G C 0.121 175.015 174.900 -0.010 0.000 0.996 11 G CA 0.278 45.383 45.100 0.008 0.000 0.632 11 G HN 0.953 nan 8.290 nan 0.000 0.503 12 N N 1.208 119.897 118.700 -0.017 0.000 2.406 12 N HA 0.470 5.213 4.740 0.005 0.000 0.251 12 N C -0.042 175.314 175.510 -0.256 0.000 1.069 12 N CA 0.077 53.050 53.050 -0.127 0.000 0.947 12 N CB 1.787 40.192 38.487 -0.137 0.000 1.111 12 N HN 0.176 nan 8.380 nan 0.000 0.497 13 V N 3.989 123.775 119.914 -0.213 0.000 2.432 13 V HA 0.303 4.426 4.120 0.005 0.000 0.275 13 V C -0.472 175.485 176.094 -0.228 0.000 1.043 13 V CA -0.430 61.785 62.300 -0.141 0.000 0.925 13 V CB -0.157 31.637 31.823 -0.048 0.000 0.985 13 V HN 0.431 nan 8.190 nan 0.000 0.466 14 Y N 2.035 122.371 120.300 0.060 0.000 2.468 14 Y HA 0.559 5.113 4.550 0.005 0.000 0.342 14 Y C 0.764 176.673 175.900 0.015 0.000 1.021 14 Y CA -0.680 57.440 58.100 0.034 0.000 1.079 14 Y CB 2.028 40.429 38.460 -0.097 0.000 1.226 14 Y HN 0.701 nan 8.280 nan 0.000 0.460 15 S N -0.166 115.643 115.700 0.183 0.000 2.669 15 S HA 0.149 4.622 4.470 0.005 0.000 0.270 15 S C 0.948 175.562 174.600 0.023 0.000 1.225 15 S CA -0.253 57.994 58.200 0.078 0.000 0.991 15 S CB 0.954 64.194 63.200 0.067 0.000 0.987 15 S HN 0.845 nan 8.310 nan 0.000 0.552 16 N N 0.803 119.485 118.700 -0.030 0.000 2.094 16 N HA -0.250 4.493 4.740 0.005 0.000 0.191 16 N C 1.371 176.844 175.510 -0.062 0.000 1.023 16 N CA 2.106 55.105 53.050 -0.085 0.000 0.857 16 N CB -0.459 37.978 38.487 -0.083 0.000 1.013 16 N HN 0.817 nan 8.380 nan 0.000 0.426 17 D N -0.305 120.082 120.400 -0.022 0.000 2.117 17 D HA -0.161 4.482 4.640 0.005 0.000 0.197 17 D C 1.229 177.530 176.300 0.001 0.000 0.987 17 D CA 1.317 55.311 54.000 -0.010 0.000 0.829 17 D CB -0.184 40.622 40.800 0.010 0.000 0.961 17 D HN 0.275 nan 8.370 nan 0.000 0.460 18 D N -0.195 120.226 120.400 0.035 0.000 2.117 18 D HA -0.132 4.511 4.640 0.005 0.000 0.197 18 D C 2.268 178.543 176.300 -0.042 0.000 0.987 18 D CA 0.726 54.748 54.000 0.035 0.000 0.829 18 D CB -0.189 40.685 40.800 0.123 0.000 0.961 18 D HN 0.405 nan 8.370 nan 0.000 0.460 19 I N 0.812 121.343 120.570 -0.064 0.000 2.202 19 I HA -0.253 3.920 4.170 0.005 0.000 0.242 19 I C 2.224 178.296 176.117 -0.075 0.000 1.091 19 I CA 0.843 62.090 61.300 -0.089 0.000 1.368 19 I CB -0.278 37.634 38.000 -0.147 0.000 1.058 19 I HN -0.070 nan 8.210 nan 0.000 0.410 20 N N 0.591 119.239 118.700 -0.086 0.000 2.104 20 N HA -0.181 4.562 4.740 0.005 0.000 0.190 20 N C 1.742 177.201 175.510 -0.085 0.000 1.024 20 N CA 2.046 55.044 53.050 -0.086 0.000 0.853 20 N CB -0.119 38.321 38.487 -0.078 0.000 1.008 20 N HN 0.157 nan 8.380 nan 0.000 0.424 21 T N -0.247 114.273 114.554 -0.056 0.000 2.720 21 T HA -0.110 4.243 4.350 0.005 0.000 0.268 21 T C 1.800 176.468 174.700 -0.053 0.000 1.037 21 T CA 1.370 63.445 62.100 -0.041 0.000 1.144 21 T CB -0.624 68.245 68.868 0.002 0.000 0.864 21 T HN 0.451 nan 8.240 nan 0.000 0.444 22 A N 1.157 123.959 122.820 -0.030 0.000 1.877 22 A HA -0.039 4.284 4.320 0.005 0.000 0.216 22 A C 2.287 179.729 177.584 -0.236 0.000 1.186 22 A CA 1.339 53.391 52.037 0.025 0.000 0.620 22 A CB -0.779 18.277 19.000 0.093 0.000 0.822 22 A HN 0.530 nan 8.150 nan 0.000 0.443 23 I N -0.567 119.864 120.570 -0.232 0.000 2.226 23 I HA -0.257 3.916 4.170 0.005 0.000 0.245 23 I C 2.637 178.457 176.117 -0.493 0.000 1.100 23 I CA 1.140 62.170 61.300 -0.451 0.000 1.374 23 I CB -0.380 37.414 38.000 -0.343 0.000 1.057 23 I HN 0.319 nan 8.210 nan 0.000 0.413 24 Q N 0.638 120.253 119.800 -0.309 0.000 2.119 24 Q HA -0.103 4.240 4.340 0.005 0.000 0.201 24 Q C 2.347 178.182 176.000 -0.275 0.000 0.972 24 Q CA 1.681 57.334 55.803 -0.249 0.000 0.847 24 Q CB -0.819 27.829 28.738 -0.150 0.000 0.903 24 Q HN 0.595 nan 8.270 nan 0.000 0.433 25 G N 0.789 109.396 108.800 -0.322 0.000 2.418 25 G HA2 -0.168 3.795 3.960 0.005 0.000 0.217 25 G HA3 -0.168 3.795 3.960 0.005 0.000 0.217 25 G C 1.571 176.115 174.900 -0.593 0.000 1.158 25 G CA 1.131 46.030 45.100 -0.336 0.000 0.771 25 G HN 0.457 nan 8.290 nan 0.000 0.545 26 A N 0.496 122.669 122.820 -1.078 0.000 1.933 26 A HA 0.124 4.447 4.320 0.005 0.000 0.218 26 A C 2.299 179.701 177.584 -0.302 0.000 1.175 26 A CA 1.114 52.631 52.037 -0.867 0.000 0.628 26 A CB -0.322 18.254 19.000 -0.707 0.000 0.814 26 A HN 0.358 nan 8.150 nan 0.000 0.444 27 L N -0.334 120.695 121.223 -0.324 0.000 2.554 27 L HA 0.029 4.372 4.340 0.005 0.000 0.226 27 L C 0.422 177.232 176.870 -0.099 0.000 1.137 27 L CA 0.035 54.771 54.840 -0.173 0.000 0.863 27 L CB -0.182 41.747 42.059 -0.216 0.000 0.985 27 L HN 0.211 nan 8.230 nan 0.000 0.451 28 D N 1.332 121.669 120.400 -0.105 0.000 2.498 28 D HA -0.028 4.615 4.640 0.005 0.000 0.229 28 D C 0.412 176.708 176.300 -0.006 0.000 1.188 28 D CA -0.029 53.939 54.000 -0.053 0.000 1.028 28 D CB 0.329 41.097 40.800 -0.053 0.000 1.087 28 D HN 0.232 nan 8.370 nan 0.000 0.510 29 D N 1.449 121.851 120.400 0.003 0.000 2.402 29 D HA -0.007 4.636 4.640 0.005 0.000 0.216 29 D C 0.596 176.909 176.300 0.021 0.000 1.128 29 D CA -0.385 53.632 54.000 0.027 0.000 0.833 29 D CB -0.340 40.482 40.800 0.036 0.000 0.971 29 D HN 0.151 nan 8.370 nan 0.000 0.503 30 V N -2.310 117.609 119.914 0.008 0.000 2.837 30 V HA 0.829 4.952 4.120 0.005 0.000 0.310 30 V C 0.657 176.755 176.094 0.005 0.000 1.059 30 V CA -1.248 61.056 62.300 0.005 0.000 1.004 30 V CB 0.980 32.802 31.823 -0.003 0.000 1.045 30 V HN 0.201 nan 8.190 nan 0.000 0.465 31 A N 2.523 125.346 122.820 0.005 0.000 2.520 31 A HA 0.442 4.765 4.320 0.005 0.000 0.235 31 A C 0.445 178.026 177.584 -0.005 0.000 1.065 31 A CA 0.601 52.640 52.037 0.003 0.000 0.764 31 A CB -0.260 18.743 19.000 0.004 0.000 1.002 31 A HN 1.212 nan 8.150 nan 0.000 0.502 32 D N 1.153 121.547 120.400 -0.010 0.000 3.066 32 D HA 0.388 5.031 4.640 0.005 0.000 0.225 32 D C 1.085 177.376 176.300 -0.015 0.000 1.397 32 D CA 0.492 54.481 54.000 -0.018 0.000 1.344 32 D CB -0.907 39.874 40.800 -0.032 0.000 0.934 32 D HN 0.746 nan 8.370 nan 0.000 0.202 33 G N -0.388 108.371 108.800 -0.069 0.000 2.667 33 G HA2 0.322 4.285 3.960 0.005 0.000 0.250 33 G HA3 0.322 4.285 3.960 0.005 0.000 0.250 33 G C -0.345 174.516 174.900 -0.065 0.000 1.212 33 G CA -0.300 44.728 45.100 -0.119 0.000 0.874 33 G HN 0.198 nan 8.290 nan 0.000 0.561 34 D N -0.305 120.048 120.400 -0.077 0.000 2.312 34 D HA 0.271 4.914 4.640 0.005 0.000 0.248 34 D C 0.816 177.233 176.300 0.195 0.000 1.086 34 D CA -0.023 54.026 54.000 0.081 0.000 0.948 34 D CB 1.072 41.977 40.800 0.176 0.000 1.162 34 D HN 0.206 nan 8.370 nan 0.000 0.446 35 R N 0.991 121.630 120.500 0.233 0.000 2.615 35 R HA 0.293 4.636 4.340 0.005 0.000 0.270 35 R C -2.054 174.492 176.300 0.410 0.000 1.081 35 R CA -1.265 55.026 56.100 0.319 0.000 1.154 35 R CB 0.027 30.481 30.300 0.256 0.000 1.063 35 R HN 0.207 nan 8.270 nan 0.000 0.519 36 P HA 0.007 nan 4.420 nan 0.000 0.272 36 P C -0.988 176.407 177.300 0.158 0.000 1.223 36 P CA -0.113 63.061 63.100 0.124 0.000 0.784 36 P CB 0.403 32.221 31.700 0.196 0.000 0.923 37 D N 2.010 122.428 120.400 0.030 0.000 2.455 37 D HA -0.002 4.641 4.640 0.005 0.000 0.241 37 D C 0.966 177.377 176.300 0.186 0.000 1.138 37 D CA 0.780 54.843 54.000 0.105 0.000 0.877 37 D CB -0.274 40.569 40.800 0.073 0.000 1.187 37 D HN 0.324 nan 8.370 nan 0.000 0.451 38 N N 0.234 118.985 118.700 0.084 0.000 2.900 38 N HA -0.255 4.488 4.740 0.005 0.000 0.240 38 N C -1.086 174.244 175.510 -0.301 0.000 0.953 38 N CA 1.179 54.162 53.050 -0.112 0.000 0.950 38 N CB -1.074 37.291 38.487 -0.204 0.000 1.102 38 N HN 0.463 nan 8.380 nan 0.000 0.593 39 Y N -0.635 119.815 120.300 0.250 0.000 2.562 39 Y HA 0.473 5.026 4.550 0.005 0.000 0.345 39 Y C -2.134 174.017 175.900 0.417 0.000 1.045 39 Y CA -1.778 56.491 58.100 0.281 0.000 1.028 39 Y CB 1.769 40.266 38.460 0.061 0.000 1.297 39 Y HN -0.210 nan 8.280 nan 0.000 0.463 40 P HA 0.090 nan 4.420 nan 0.000 0.269 40 P C -1.102 176.376 177.300 0.297 0.000 1.215 40 P CA 0.350 63.789 63.100 0.565 0.000 0.780 40 P CB 0.924 32.931 31.700 0.511 0.000 0.898 41 H N -1.736 117.444 119.070 0.184 0.000 2.894 41 H HA 0.480 5.039 4.556 0.005 0.000 0.368 41 H C -0.320 175.027 175.328 0.032 0.000 1.181 41 H CA -1.285 54.793 56.048 0.050 0.000 1.146 41 H CB 0.591 30.321 29.762 -0.052 0.000 1.839 41 H HN 0.353 nan 8.280 nan 0.000 0.557 42 Q N 0.846 120.750 119.800 0.173 0.000 2.361 42 Q HA 0.076 4.420 4.340 0.005 0.000 0.276 42 Q C -1.289 174.737 176.000 0.043 0.000 1.022 42 Q CA -0.336 55.442 55.803 -0.041 0.000 0.898 42 Q CB 0.354 28.927 28.738 -0.275 0.000 1.246 42 Q HN 0.716 nan 8.270 nan 0.000 0.410 43 Y N 4.240 124.466 120.300 -0.124 0.000 2.328 43 Y HA 0.343 4.895 4.550 0.005 0.000 0.337 43 Y C -1.751 174.139 175.900 -0.017 0.000 1.008 43 Y CA -0.676 57.432 58.100 0.014 0.000 1.129 43 Y CB 0.624 39.097 38.460 0.021 0.000 1.185 43 Y HN 0.539 nan 8.280 nan 0.000 0.476 44 Y N 3.555 123.596 120.300 -0.431 0.000 2.409 44 Y HA 0.233 4.786 4.550 0.005 0.000 0.339 44 Y C -0.084 175.403 175.900 -0.688 0.000 1.033 44 Y CA -1.193 56.709 58.100 -0.331 0.000 1.094 44 Y CB 0.994 39.377 38.460 -0.128 0.000 1.210 44 Y HN 0.562 nan 8.280 nan 0.000 0.456 45 D N 3.095 123.432 120.400 -0.106 0.000 2.342 45 D HA -0.009 4.634 4.640 0.005 0.000 0.260 45 D C -0.493 175.799 176.300 -0.013 0.000 1.278 45 D CA 0.090 54.045 54.000 -0.076 0.000 0.910 45 D CB 0.405 41.260 40.800 0.092 0.000 1.079 45 D HN 0.384 nan 8.370 nan 0.000 0.496 46 E N 2.431 122.618 120.200 -0.021 0.000 2.316 46 E HA 0.188 4.541 4.350 0.005 0.000 0.275 46 E C 0.721 177.335 176.600 0.023 0.000 1.029 46 E CA -0.257 56.148 56.400 0.008 0.000 0.871 46 E CB 1.565 31.280 29.700 0.024 0.000 1.022 46 E HN 0.524 nan 8.360 nan 0.000 0.418 47 A N 3.197 126.025 122.820 0.013 0.000 1.940 47 A HA -0.218 4.105 4.320 0.005 0.000 0.219 47 A C 2.025 179.620 177.584 0.018 0.000 1.176 47 A CA 2.170 54.216 52.037 0.016 0.000 0.631 47 A CB -0.393 18.611 19.000 0.007 0.000 0.814 47 A HN 0.588 nan 8.150 nan 0.000 0.446 48 S N -0.623 115.087 115.700 0.017 0.000 2.515 48 S HA 0.042 4.515 4.470 0.005 0.000 0.231 48 S C 0.574 175.194 174.600 0.032 0.000 0.987 48 S CA 0.431 58.643 58.200 0.020 0.000 0.936 48 S CB -0.132 63.077 63.200 0.015 0.000 0.766 48 S HN 0.668 nan 8.310 nan 0.000 0.528 49 E N 0.503 120.730 120.200 0.045 0.000 2.259 49 E HA 0.467 4.820 4.350 0.005 0.000 0.257 49 E C -1.225 175.405 176.600 0.050 0.000 0.998 49 E CA -0.620 55.818 56.400 0.063 0.000 0.866 49 E CB 0.736 30.502 29.700 0.111 0.000 1.220 49 E HN 0.034 nan 8.360 nan 0.000 0.415 50 D N 1.147 121.575 120.400 0.047 0.000 2.879 50 D HA 0.193 4.836 4.640 0.005 0.000 0.351 50 D C -1.176 175.128 176.300 0.007 0.000 1.239 50 D CA -0.262 53.752 54.000 0.023 0.000 0.771 50 D CB 0.055 40.865 40.800 0.016 0.000 1.176 50 D HN 0.184 nan 8.370 nan 0.000 0.496 51 I N 1.496 122.072 120.570 0.010 0.000 2.352 51 I HA 0.197 4.370 4.170 0.005 0.000 0.290 51 I C 0.592 176.650 176.117 -0.097 0.000 1.036 51 I CA -0.061 61.213 61.300 -0.044 0.000 1.336 51 I CB 0.762 38.748 38.000 -0.023 0.000 1.407 51 I HN -0.020 nan 8.210 nan 0.000 0.497 52 T N 7.864 122.348 114.554 -0.117 0.000 2.738 52 T HA 0.475 4.828 4.350 0.005 0.000 0.298 52 T C 0.427 175.008 174.700 -0.198 0.000 0.962 52 T CA -0.457 61.568 62.100 -0.126 0.000 0.972 52 T CB 0.518 69.340 68.868 -0.077 0.000 0.928 52 T HN 0.249 nan 8.240 nan 0.000 0.474 53 L N 2.852 123.918 121.223 -0.261 0.000 2.371 53 L HA 0.316 4.659 4.340 0.005 0.000 0.272 53 L C 1.555 178.302 176.870 -0.205 0.000 1.124 53 L CA -0.799 53.837 54.840 -0.340 0.000 0.816 53 L CB 0.728 42.474 42.059 -0.521 0.000 1.129 53 L HN 0.863 nan 8.230 nan 0.000 0.448 54 c N -1.102 117.379 118.600 -0.198 0.000 2.884 54 c HA 0.324 4.897 4.570 0.005 0.000 0.287 54 c C 1.107 175.174 174.090 -0.039 0.000 1.310 54 c CA -1.220 55.061 56.329 -0.080 0.000 1.725 54 c CB -1.645 40.853 42.510 -0.019 0.000 2.060 54 c HN 0.853 nan 8.230 nan 0.000 0.618 55 c N 0.326 118.888 118.600 -0.063 0.000 2.484 55 c HA 0.940 5.513 4.570 0.005 0.000 0.409 55 c C 1.365 175.513 174.090 0.097 0.000 1.434 55 c CA 0.369 56.717 56.329 0.032 0.000 1.913 55 c CB 0.474 43.017 42.510 0.055 0.000 2.028 55 c HN 0.616 nan 8.230 nan 0.000 0.516 56 G N 0.692 109.583 108.800 0.152 0.000 2.783 56 G HA2 0.503 4.466 3.960 0.005 0.000 0.182 56 G HA3 0.503 4.466 3.960 0.005 0.000 0.182 56 G C 0.213 175.309 174.900 0.327 0.000 1.516 56 G CA 0.371 45.577 45.100 0.176 0.000 1.079 56 G HN 1.438 nan 8.290 nan 0.000 0.573 57 S N -0.857 114.956 115.700 0.188 0.000 2.589 57 S HA 0.506 4.979 4.470 0.005 0.000 0.265 57 S C 0.796 175.248 174.600 -0.247 0.000 1.342 57 S CA -0.033 58.228 58.200 0.102 0.000 1.005 57 S CB 0.872 64.069 63.200 -0.005 0.000 0.909 57 S HN 0.967 nan 8.310 nan 0.000 0.555 58 G N 0.776 109.013 108.800 -0.939 0.000 2.611 58 G HA2 0.499 4.462 3.960 0.005 0.000 0.273 58 G HA3 0.499 4.462 3.960 0.005 0.000 0.273 58 G C -2.296 172.172 174.900 -0.721 0.000 1.305 58 G CA -1.345 42.756 45.100 -1.666 0.000 1.010 58 G HN 0.722 nan 8.290 nan 0.000 0.509 59 P HA 0.180 nan 4.420 nan 0.000 0.272 59 P C -0.810 176.107 177.300 -0.638 0.000 1.230 59 P CA -0.034 62.680 63.100 -0.644 0.000 0.788 59 P CB 0.849 32.355 31.700 -0.324 0.000 0.949 60 W N -0.207 121.025 121.300 -0.114 0.000 2.706 60 W HA 0.415 5.078 4.660 0.005 0.000 0.346 60 W C -0.240 176.127 176.519 -0.254 0.000 1.071 60 W CA -0.429 56.813 57.345 -0.172 0.000 1.206 60 W CB 1.666 31.102 29.460 -0.040 0.000 1.413 60 W HN 0.210 nan 8.180 nan 0.000 0.542 61 S N 0.641 116.161 115.700 -0.301 0.000 2.566 61 S HA 0.431 4.904 4.470 0.005 0.000 0.298 61 S C -0.965 173.381 174.600 -0.424 0.000 1.083 61 S CA -0.768 57.169 58.200 -0.438 0.000 0.978 61 S CB 2.874 65.625 63.200 -0.749 0.000 1.073 61 S HN 0.420 nan 8.310 nan 0.000 0.491 62 E N 0.925 121.005 120.200 -0.201 0.000 2.222 62 E HA 0.627 4.981 4.350 0.005 0.000 0.267 62 E C -1.888 174.781 176.600 0.116 0.000 0.884 62 E CA -0.522 55.806 56.400 -0.119 0.000 0.764 62 E CB 1.168 30.752 29.700 -0.194 0.000 1.169 62 E HN 0.468 nan 8.360 nan 0.000 0.413 63 F N 4.066 123.999 119.950 -0.028 0.000 2.601 63 F HA 0.502 5.032 4.527 0.004 0.000 0.309 63 F C -2.584 173.050 175.800 -0.277 0.000 1.089 63 F CA -2.218 55.761 58.000 -0.034 0.000 0.940 63 F CB 2.186 41.252 39.000 0.110 0.000 1.273 63 F HN 0.329 nan 8.300 nan 0.000 0.450 64 P HA 0.176 nan 4.420 nan 0.000 0.271 64 P C -1.283 175.743 177.300 -0.457 0.000 1.216 64 P CA -0.102 62.485 63.100 -0.854 0.000 0.771 64 P CB 0.734 31.557 31.700 -1.463 0.000 0.864 65 L N 6.137 127.096 121.223 -0.439 0.000 2.262 65 L HA 0.494 4.837 4.340 0.005 0.000 0.288 65 L C -0.543 175.949 176.870 -0.630 0.000 1.035 65 L CA -0.328 54.189 54.840 -0.538 0.000 0.820 65 L CB 0.316 41.946 42.059 -0.715 0.000 1.204 65 L HN 0.214 nan 8.230 nan 0.000 0.424 66 V N 1.970 121.641 119.914 -0.405 0.000 3.078 66 V HA 0.587 4.710 4.120 0.005 0.000 0.311 66 V C -0.788 175.260 176.094 -0.076 0.000 1.138 66 V CA -1.026 61.162 62.300 -0.186 0.000 1.007 66 V CB 1.446 33.260 31.823 -0.015 0.000 1.045 66 V HN 0.516 nan 8.190 nan 0.000 0.432 67 Y N 1.997 122.453 120.300 0.260 0.000 2.397 67 Y HA 0.372 4.925 4.550 0.005 0.000 0.335 67 Y C 1.431 177.401 175.900 0.118 0.000 1.213 67 Y CA 0.515 58.732 58.100 0.194 0.000 1.391 67 Y CB 0.093 38.633 38.460 0.133 0.000 1.293 67 Y HN 0.900 nan 8.280 nan 0.000 0.557 68 N N 0.015 118.871 118.700 0.260 0.000 2.725 68 N HA -0.158 4.585 4.740 0.005 0.000 0.251 68 N C 0.174 175.759 175.510 0.124 0.000 1.031 68 N CA 0.784 53.928 53.050 0.156 0.000 0.720 68 N CB -1.068 37.498 38.487 0.132 0.000 0.930 68 N HN 0.949 nan 8.380 nan 0.000 0.543 69 G N 0.470 109.341 108.800 0.119 0.000 2.611 69 G HA2 0.446 4.409 3.960 0.005 0.000 0.273 69 G HA3 0.446 4.409 3.960 0.005 0.000 0.273 69 G C -1.741 173.219 174.900 0.101 0.000 1.305 69 G CA -0.489 44.682 45.100 0.119 0.000 1.010 69 G HN 0.142 nan 8.290 nan 0.000 0.509 70 P HA 0.167 nan 4.420 nan 0.000 0.279 70 P C -0.885 176.583 177.300 0.281 0.000 1.252 70 P CA -0.573 62.669 63.100 0.237 0.000 0.811 70 P CB 0.740 32.578 31.700 0.231 0.000 1.035 71 Y N 2.384 122.791 120.300 0.179 0.000 2.811 71 Y HA 0.062 4.615 4.550 0.005 0.000 0.334 71 Y C -0.690 175.308 175.900 0.163 0.000 1.247 71 Y CA 0.629 58.736 58.100 0.012 0.000 1.526 71 Y CB -0.009 38.241 38.460 -0.351 0.000 1.284 71 Y HN 0.374 nan 8.280 nan 0.000 0.586 72 Y N 4.060 123.953 120.300 -0.678 0.000 2.553 72 Y HA 0.598 5.151 4.550 0.004 0.000 0.347 72 Y C -1.164 174.169 175.900 -0.945 0.000 1.019 72 Y CA -0.653 57.077 58.100 -0.616 0.000 1.032 72 Y CB 1.901 40.233 38.460 -0.214 0.000 1.284 72 Y HN 0.701 nan 8.280 nan 0.000 0.466 73 S N 2.216 116.907 115.700 -1.681 0.000 2.565 73 S HA 0.752 5.225 4.470 0.005 0.000 0.274 73 S C -1.715 172.342 174.600 -0.906 0.000 1.144 73 S CA -0.068 57.505 58.200 -1.046 0.000 0.849 73 S CB 0.739 63.562 63.200 -0.629 0.000 1.103 73 S HN 1.293 nan 8.310 nan 0.000 0.455 74 S N 2.084 117.567 115.700 -0.361 0.000 2.685 74 S HA 0.517 4.990 4.470 0.005 0.000 0.282 74 S C 0.837 175.489 174.600 0.087 0.000 1.159 74 S CA -0.510 57.641 58.200 -0.082 0.000 0.833 74 S CB 1.320 64.539 63.200 0.031 0.000 1.151 74 S HN 1.056 nan 8.310 nan 0.000 0.485 75 R N 0.252 120.810 120.500 0.096 0.000 2.120 75 R HA -0.046 4.297 4.340 0.005 0.000 0.234 75 R C 0.479 176.835 176.300 0.094 0.000 1.123 75 R CA 1.793 57.952 56.100 0.097 0.000 0.975 75 R CB -0.739 29.592 30.300 0.052 0.000 0.866 75 R HN 0.614 nan 8.270 nan 0.000 0.446 76 D N 0.500 120.953 120.400 0.088 0.000 2.234 76 D HA -0.006 4.637 4.640 0.005 0.000 0.205 76 D C -0.061 176.298 176.300 0.099 0.000 0.962 76 D CA 0.804 54.853 54.000 0.083 0.000 0.855 76 D CB 0.090 40.935 40.800 0.076 0.000 0.951 76 D HN 0.268 nan 8.370 nan 0.000 0.500 77 N N 0.367 119.135 118.700 0.114 0.000 2.727 77 N HA 0.022 4.765 4.740 0.005 0.000 0.252 77 N C -1.276 174.286 175.510 0.086 0.000 1.283 77 N CA -0.368 52.748 53.050 0.109 0.000 0.782 77 N CB 1.044 39.605 38.487 0.122 0.000 1.199 77 N HN 0.090 nan 8.380 nan 0.000 0.520 78 Y N 1.356 121.657 120.300 0.002 0.000 2.304 78 Y HA 0.436 4.989 4.550 0.004 0.000 0.328 78 Y C -0.505 175.399 175.900 0.007 0.000 1.123 78 Y CA -0.203 57.892 58.100 -0.008 0.000 1.218 78 Y CB 0.907 39.380 38.460 0.021 0.000 1.207 78 Y HN 0.048 nan 8.280 nan 0.000 0.495 79 V N 5.543 124.938 119.914 -0.865 0.000 2.686 79 V HA 0.228 4.351 4.120 0.005 0.000 0.306 79 V C -0.353 175.265 176.094 -0.793 0.000 1.065 79 V CA -1.129 60.804 62.300 -0.612 0.000 0.894 79 V CB 1.737 33.389 31.823 -0.286 0.000 1.004 79 V HN 0.862 nan 8.190 nan 0.000 0.424 80 S N 6.159 121.590 115.700 -0.449 0.000 2.549 80 S HA 0.177 4.650 4.470 0.005 0.000 0.286 80 S C -0.805 173.781 174.600 -0.023 0.000 1.314 80 S CA -0.516 57.614 58.200 -0.117 0.000 1.062 80 S CB 0.919 64.177 63.200 0.096 0.000 0.865 80 S HN 0.719 nan 8.310 nan 0.000 0.498 81 P HA 0.155 nan 4.420 nan 0.000 0.233 81 P C 1.015 178.121 177.300 -0.323 0.000 1.167 81 P CA 0.995 63.742 63.100 -0.588 0.000 0.770 81 P CB -0.809 30.446 31.700 -0.741 0.000 0.837 82 G N 1.618 110.363 108.800 -0.092 0.000 2.752 82 G HA2 -0.199 3.764 3.960 0.005 0.000 0.234 82 G HA3 -0.199 3.764 3.960 0.005 0.000 0.234 82 G C -1.878 173.032 174.900 0.016 0.000 1.367 82 G CA 0.081 45.171 45.100 -0.018 0.000 0.879 82 G HN 0.117 nan 8.290 nan 0.000 0.563 83 P HA 0.205 nan 4.420 nan 0.000 0.245 83 P C -0.241 177.090 177.300 0.052 0.000 1.203 83 P CA 0.755 63.939 63.100 0.140 0.000 0.792 83 P CB 0.320 32.096 31.700 0.127 0.000 0.997 84 D N 0.871 121.239 120.400 -0.053 0.000 2.185 84 D HA 0.368 5.011 4.640 0.005 0.000 0.247 84 D C 0.432 176.567 176.300 -0.273 0.000 1.027 84 D CA -0.191 53.724 54.000 -0.142 0.000 0.861 84 D CB 1.870 42.610 40.800 -0.100 0.000 1.202 84 D HN -0.106 nan 8.370 nan 0.000 0.453 85 R N 0.396 120.710 120.500 -0.311 0.000 2.771 85 R HA 0.542 4.885 4.340 0.005 0.000 0.274 85 R C -1.070 175.053 176.300 -0.295 0.000 0.987 85 R CA -0.997 54.908 56.100 -0.325 0.000 0.908 85 R CB 2.191 32.278 30.300 -0.355 0.000 1.213 85 R HN 0.279 nan 8.270 nan 0.000 0.468 86 V N 3.400 123.205 119.914 -0.181 0.000 2.532 86 V HA 0.468 4.592 4.120 0.005 0.000 0.295 86 V C -0.582 175.429 176.094 -0.139 0.000 1.041 86 V CA -0.777 61.465 62.300 -0.097 0.000 0.926 86 V CB 1.413 33.277 31.823 0.067 0.000 0.992 86 V HN 0.456 nan 8.190 nan 0.000 0.457 87 I N 7.820 128.213 120.570 -0.295 0.000 2.404 87 I HA 0.512 4.685 4.170 0.005 0.000 0.293 87 I C -0.388 175.581 176.117 -0.247 0.000 0.992 87 I CA -0.474 60.581 61.300 -0.409 0.000 1.149 87 I CB 1.051 38.579 38.000 -0.787 0.000 1.315 87 I HN 0.796 nan 8.210 nan 0.000 0.446 88 Y N 2.703 122.910 120.300 -0.155 0.000 2.609 88 Y HA 0.610 5.162 4.550 0.004 0.000 0.342 88 Y C -0.351 175.590 175.900 0.069 0.000 1.058 88 Y CA -1.351 56.709 58.100 -0.067 0.000 1.055 88 Y CB 1.058 39.508 38.460 -0.017 0.000 1.292 88 Y HN 0.574 nan 8.280 nan 0.000 0.476 89 Q N 1.299 121.236 119.800 0.227 0.000 2.307 89 Q HA 0.224 4.567 4.340 0.005 0.000 0.259 89 Q C 0.143 176.232 176.000 0.148 0.000 0.998 89 Q CA 0.125 56.037 55.803 0.182 0.000 0.923 89 Q CB 1.340 30.185 28.738 0.179 0.000 1.196 89 Q HN 1.030 nan 8.270 nan 0.000 0.416 90 T N 3.252 117.798 114.554 -0.013 0.000 2.665 90 T HA -0.188 4.165 4.350 0.005 0.000 0.268 90 T C 1.228 175.992 174.700 0.107 0.000 1.035 90 T CA 1.894 64.009 62.100 0.026 0.000 1.151 90 T CB -0.103 68.718 68.868 -0.079 0.000 0.862 90 T HN 0.582 nan 8.240 nan 0.000 0.438 91 N N 0.420 119.144 118.700 0.039 0.000 2.412 91 N HA -0.017 4.726 4.740 0.005 0.000 0.184 91 N C 1.604 177.141 175.510 0.047 0.000 1.101 91 N CA 1.129 54.198 53.050 0.032 0.000 0.881 91 N CB 0.145 38.628 38.487 -0.007 0.000 0.969 91 N HN 0.589 nan 8.380 nan 0.000 0.459 92 T N -6.105 108.494 114.554 0.075 0.000 2.966 92 T HA 0.311 4.664 4.350 0.005 0.000 0.254 92 T C 1.363 176.105 174.700 0.071 0.000 0.961 92 T CA 0.464 62.601 62.100 0.062 0.000 0.915 92 T CB 0.250 69.154 68.868 0.059 0.000 1.186 92 T HN 0.045 nan 8.240 nan 0.000 0.505 93 G N 1.529 110.407 108.800 0.130 0.000 2.184 93 G HA2 -0.271 3.692 3.960 0.005 0.000 0.264 93 G HA3 -0.271 3.692 3.960 0.005 0.000 0.264 93 G C -0.099 174.863 174.900 0.104 0.000 0.975 93 G CA 0.349 45.489 45.100 0.065 0.000 0.642 93 G HN 0.874 nan 8.290 nan 0.000 0.536 94 E N 0.005 120.291 120.200 0.143 0.000 2.376 94 E HA 0.453 4.806 4.350 0.005 0.000 0.266 94 E C 0.396 177.110 176.600 0.190 0.000 1.009 94 E CA -0.815 55.670 56.400 0.142 0.000 0.902 94 E CB -0.028 29.741 29.700 0.116 0.000 0.972 94 E HN 0.351 nan 8.360 nan 0.000 0.439 95 F N 4.556 124.532 119.950 0.042 0.000 2.529 95 F HA 0.090 4.620 4.527 0.005 0.000 0.365 95 F C 0.364 176.165 175.800 0.001 0.000 1.102 95 F CA -0.200 57.814 58.000 0.023 0.000 1.271 95 F CB 0.435 39.424 39.000 -0.018 0.000 1.120 95 F HN 0.573 nan 8.300 nan 0.000 0.579 96 c N 3.961 122.018 118.600 -0.905 0.000 2.553 96 c HA 0.803 5.376 4.570 0.005 0.000 0.447 96 c C 0.554 173.997 174.090 -1.079 0.000 1.351 96 c CA 0.336 56.198 56.329 -0.780 0.000 2.354 96 c CB -0.576 41.600 42.510 -0.557 0.000 2.905 96 c HN 1.015 nan 8.230 nan 0.000 0.554 97 A N 0.183 122.181 122.820 -1.371 0.000 2.567 97 A HA 0.600 4.923 4.320 0.005 0.000 0.291 97 A C -0.842 176.437 177.584 -0.507 0.000 1.048 97 A CA 0.100 51.654 52.037 -0.804 0.000 0.661 97 A CB 0.013 18.667 19.000 -0.577 0.000 1.288 97 A HN 0.370 nan 8.150 nan 0.000 0.424 98 T N -0.901 113.553 114.554 -0.166 0.000 2.829 98 T HA 0.803 5.156 4.350 0.005 0.000 0.280 98 T C -0.049 174.496 174.700 -0.257 0.000 0.999 98 T CA -0.089 61.920 62.100 -0.152 0.000 0.983 98 T CB 0.937 69.808 68.868 0.005 0.000 0.968 98 T HN 2.139 nan 8.240 nan 0.000 0.446 99 V N -1.065 118.618 119.914 -0.386 0.000 3.130 99 V HA 0.985 5.108 4.120 0.005 0.000 0.310 99 V C -0.502 175.374 176.094 -0.363 0.000 1.158 99 V CA -0.720 61.303 62.300 -0.462 0.000 1.029 99 V CB 1.673 32.946 31.823 -0.915 0.000 1.057 99 V HN 1.182 nan 8.190 nan 0.000 0.436 100 T N -0.681 113.778 114.554 -0.158 0.000 2.923 100 T HA 0.481 4.834 4.350 0.005 0.000 0.311 100 T C 0.118 174.911 174.700 0.156 0.000 1.183 100 T CA -0.376 61.716 62.100 -0.013 0.000 1.020 100 T CB 1.511 70.392 68.868 0.021 0.000 1.165 100 T HN 0.880 nan 8.240 nan 0.000 0.482 101 H N 1.837 121.047 119.070 0.233 0.000 2.524 101 H HA 0.109 4.668 4.556 0.005 0.000 0.282 101 H C 0.823 176.175 175.328 0.039 0.000 1.016 101 H CA 0.618 56.712 56.048 0.077 0.000 1.270 101 H CB -0.042 29.674 29.762 -0.076 0.000 1.394 101 H HN 0.467 nan 8.280 nan 0.000 0.568 102 T N 0.463 115.108 114.554 0.152 0.000 2.829 102 T HA 0.246 4.599 4.350 0.005 0.000 0.293 102 T C 1.245 175.996 174.700 0.085 0.000 0.970 102 T CA 0.801 62.962 62.100 0.101 0.000 1.168 102 T CB 0.491 69.409 68.868 0.084 0.000 0.911 102 T HN 0.616 nan 8.240 nan 0.000 0.535 103 G N 2.280 111.123 108.800 0.071 0.000 2.162 103 G HA2 -0.124 3.840 3.960 0.005 0.000 0.260 103 G HA3 -0.124 3.840 3.960 0.005 0.000 0.260 103 G C 0.349 175.287 174.900 0.063 0.000 0.976 103 G CA 0.022 45.158 45.100 0.060 0.000 0.655 103 G HN 1.145 nan 8.290 nan 0.000 0.533 104 A N -0.245 122.623 122.820 0.079 0.000 2.296 104 A HA 0.834 5.157 4.320 0.005 0.000 0.264 104 A C 1.738 179.356 177.584 0.055 0.000 1.097 104 A CA 0.829 52.914 52.037 0.079 0.000 0.811 104 A CB 0.409 19.473 19.000 0.107 0.000 1.072 104 A HN 1.677 nan 8.150 nan 0.000 0.495 105 A N -0.242 122.607 122.820 0.048 0.000 2.206 105 A HA 0.418 4.741 4.320 0.005 0.000 0.211 105 A C 0.972 178.575 177.584 0.031 0.000 1.158 105 A CA 1.292 53.351 52.037 0.036 0.000 0.761 105 A CB -0.751 18.268 19.000 0.032 0.000 0.801 105 A HN 1.886 nan 8.150 nan 0.000 0.473 106 S N -4.016 111.701 115.700 0.029 0.000 2.611 106 S HA 0.374 4.847 4.470 0.005 0.000 0.268 106 S C 0.232 174.844 174.600 0.021 0.000 1.156 106 S CA -0.049 58.171 58.200 0.033 0.000 0.817 106 S CB 0.049 63.261 63.200 0.020 0.000 1.122 106 S HN 0.370 nan 8.310 nan 0.000 0.466 107 Y N 2.059 122.314 120.300 -0.076 0.000 2.151 107 Y HA -0.137 4.416 4.550 0.005 0.000 0.284 107 Y C 1.437 177.175 175.900 -0.270 0.000 1.166 107 Y CA 2.854 60.874 58.100 -0.133 0.000 1.163 107 Y CB -0.200 38.189 38.460 -0.118 0.000 0.974 107 Y HN 0.862 nan 8.280 nan 0.000 0.511 108 D N -0.942 119.282 120.400 -0.293 0.000 2.395 108 D HA 0.219 4.862 4.640 0.005 0.000 0.213 108 D C 0.883 177.023 176.300 -0.268 0.000 1.110 108 D CA 0.353 54.090 54.000 -0.438 0.000 0.835 108 D CB -0.548 40.148 40.800 -0.174 0.000 0.965 108 D HN 0.286 nan 8.370 nan 0.000 0.505 109 G N -0.338 108.371 108.800 -0.152 0.000 2.572 109 G HA2 0.452 4.415 3.960 0.005 0.000 0.261 109 G HA3 0.452 4.415 3.960 0.005 0.000 0.261 109 G C -0.937 173.894 174.900 -0.116 0.000 1.197 109 G CA -0.453 44.567 45.100 -0.133 0.000 0.870 109 G HN 0.024 nan 8.290 nan 0.000 0.548 110 F N -1.306 118.698 119.950 0.091 0.000 2.546 110 F HA 0.611 5.141 4.527 0.005 0.000 0.320 110 F C 0.633 176.438 175.800 0.009 0.000 1.076 110 F CA -0.823 57.181 58.000 0.007 0.000 0.928 110 F CB 2.602 41.593 39.000 -0.015 0.000 1.189 110 F HN 0.469 nan 8.300 nan 0.000 0.465 111 T N 0.947 115.631 114.554 0.217 0.000 2.942 111 T HA 0.346 4.699 4.350 0.005 0.000 0.289 111 T C -1.037 173.679 174.700 0.027 0.000 1.044 111 T CA -0.522 61.639 62.100 0.102 0.000 1.023 111 T CB 1.414 70.326 68.868 0.073 0.000 1.123 111 T HN 0.649 nan 8.240 nan 0.000 0.512 112 Q N 1.685 121.479 119.800 -0.009 0.000 2.267 112 Q HA 0.413 4.756 4.340 0.005 0.000 0.255 112 Q C -0.656 175.321 176.000 -0.039 0.000 0.923 112 Q CA -0.671 55.094 55.803 -0.063 0.000 0.925 112 Q CB 0.335 29.035 28.738 -0.064 0.000 1.195 112 Q HN 0.774 nan 8.270 nan 0.000 0.417 113 c N 2.814 121.382 118.600 -0.054 0.000 2.656 113 c HA 0.395 4.968 4.570 0.005 0.000 0.391 113 c C 0.908 175.000 174.090 0.003 0.000 1.300 113 c CA -0.605 55.718 56.329 -0.010 0.000 2.302 113 c CB 0.136 42.647 42.510 0.002 0.000 2.655 113 c HN 0.970 nan 8.230 nan 0.000 0.656 114 S N 0.000 115.711 115.700 0.018 0.000 2.498 114 S HA 0.000 4.473 4.470 0.005 0.000 0.327 114 S CA 0.000 58.211 58.200 0.018 0.000 1.107 114 S CB 0.000 63.208 63.200 0.014 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517