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 1jbg_1_A DATA FIRST_RESID 2 DATA SEQUENCE KYQVKQVAEI SGVSIRTLHH YDNIELLNPS ALTDAGYRLY SDADLERLQQ DATA SEQUENCE ILFFKEIGFR LDEIKEMLDH PNFDRKAALQ SQKEILMKKK QRMDEMIQTI DATA SEQUENCE DRTLLS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.359 176.600 -0.402 0.000 0.988 2 K CA 0.000 56.081 56.287 -0.343 0.000 0.838 2 K CB 0.000 32.142 32.500 -0.597 0.000 1.064 3 Y N 2.310 122.681 120.300 0.118 0.000 2.335 3 Y HA 0.433 4.983 4.550 -0.001 0.000 0.338 3 Y C 0.266 176.282 175.900 0.193 0.000 0.977 3 Y CA -0.743 57.435 58.100 0.131 0.000 1.114 3 Y CB 1.687 40.220 38.460 0.121 0.000 1.182 3 Y HN -0.010 nan 8.280 nan 0.000 0.463 4 Q N 1.111 121.074 119.800 0.271 0.000 2.368 4 Q HA 0.206 4.545 4.340 -0.001 0.000 0.237 4 Q C 0.911 177.061 176.000 0.250 0.000 0.987 4 Q CA -0.198 55.739 55.803 0.225 0.000 0.896 4 Q CB 1.280 30.083 28.738 0.109 0.000 1.241 4 Q HN 0.760 nan 8.270 nan 0.000 0.485 5 V N 2.766 122.837 119.914 0.261 0.000 2.277 5 V HA -0.369 3.750 4.120 -0.001 0.000 0.253 5 V C 2.100 178.237 176.094 0.072 0.000 1.067 5 V CA 2.513 64.942 62.300 0.214 0.000 1.047 5 V CB -0.658 31.276 31.823 0.186 0.000 0.649 5 V HN 0.849 nan 8.190 nan 0.000 0.447 6 K N -0.699 119.725 120.400 0.039 0.000 2.147 6 K HA -0.266 4.053 4.320 -0.001 0.000 0.205 6 K C 2.273 178.882 176.600 0.015 0.000 1.049 6 K CA 1.764 58.054 56.287 0.005 0.000 0.936 6 K CB -0.060 32.429 32.500 -0.019 0.000 0.722 6 K HN 0.525 nan 8.250 nan 0.000 0.446 7 Q N -0.004 119.829 119.800 0.055 0.000 2.020 7 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 7 Q C 2.106 178.109 176.000 0.004 0.000 0.982 7 Q CA 1.908 57.751 55.803 0.066 0.000 0.838 7 Q CB -0.202 28.640 28.738 0.174 0.000 0.899 7 Q HN 0.336 nan 8.270 nan 0.000 0.423 8 V N -0.460 119.437 119.914 -0.027 0.000 2.343 8 V HA -0.183 3.936 4.120 -0.001 0.000 0.247 8 V C 1.986 178.010 176.094 -0.117 0.000 1.051 8 V CA 1.996 64.212 62.300 -0.139 0.000 1.036 8 V CB -0.973 30.694 31.823 -0.259 0.000 0.654 8 V HN 0.344 nan 8.190 nan 0.000 0.451 9 A N -0.265 122.502 122.820 -0.089 0.000 2.032 9 A HA -0.254 4.065 4.320 -0.001 0.000 0.221 9 A C 2.087 179.638 177.584 -0.055 0.000 1.165 9 A CA 2.282 54.275 52.037 -0.073 0.000 0.645 9 A CB -0.637 18.330 19.000 -0.055 0.000 0.807 9 A HN 0.761 nan 8.150 nan 0.000 0.453 10 E N 0.101 120.274 120.200 -0.046 0.000 2.021 10 E HA -0.026 4.323 4.350 -0.001 0.000 0.189 10 E C 1.773 178.348 176.600 -0.043 0.000 0.980 10 E CA 1.104 57.484 56.400 -0.034 0.000 0.803 10 E CB -0.353 29.337 29.700 -0.017 0.000 0.766 10 E HN 0.572 nan 8.360 nan 0.000 0.449 11 I N 0.790 121.324 120.570 -0.061 0.000 2.151 11 I HA -0.332 3.837 4.170 -0.001 0.000 0.243 11 I C 2.467 178.540 176.117 -0.073 0.000 1.080 11 I CA 1.763 63.017 61.300 -0.078 0.000 1.339 11 I CB -0.485 37.430 38.000 -0.142 0.000 1.039 11 I HN 0.209 nan 8.210 nan 0.000 0.409 12 S N 0.071 115.721 115.700 -0.082 0.000 2.395 12 S HA 0.078 4.547 4.470 -0.001 0.000 0.225 12 S C 1.821 176.399 174.600 -0.037 0.000 1.027 12 S CA 0.747 58.910 58.200 -0.060 0.000 0.965 12 S CB 0.153 63.313 63.200 -0.067 0.000 0.812 12 S HN 0.640 nan 8.310 nan 0.000 0.482 13 G N 0.199 108.975 108.800 -0.040 0.000 2.157 13 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.239 13 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.239 13 G C 0.006 174.889 174.900 -0.029 0.000 0.982 13 G CA 0.017 45.100 45.100 -0.029 0.000 0.650 13 G HN 0.720 nan 8.290 nan 0.000 0.527 14 V N 1.414 121.305 119.914 -0.039 0.000 2.546 14 V HA 0.643 4.762 4.120 -0.001 0.000 0.284 14 V C 1.309 177.362 176.094 -0.069 0.000 1.050 14 V CA 0.285 62.557 62.300 -0.047 0.000 0.981 14 V CB 1.610 33.406 31.823 -0.045 0.000 0.990 14 V HN 0.718 nan 8.190 nan 0.000 0.474 15 S N 4.068 119.723 115.700 -0.074 0.000 2.579 15 S HA 0.221 4.691 4.470 -0.001 0.000 0.275 15 S C 1.193 175.742 174.600 -0.086 0.000 1.345 15 S CA -0.330 57.827 58.200 -0.071 0.000 1.031 15 S CB 0.323 63.484 63.200 -0.064 0.000 0.892 15 S HN 0.510 nan 8.310 nan 0.000 0.529 16 I N 2.791 123.325 120.570 -0.060 0.000 2.163 16 I HA -0.123 4.046 4.170 -0.001 0.000 0.240 16 I C 2.823 178.926 176.117 -0.024 0.000 1.081 16 I CA 1.274 62.549 61.300 -0.041 0.000 1.353 16 I CB -0.476 37.500 38.000 -0.040 0.000 1.054 16 I HN 0.776 nan 8.210 nan 0.000 0.407 17 R N 0.775 121.256 120.500 -0.032 0.000 2.112 17 R HA -0.212 4.127 4.340 -0.001 0.000 0.242 17 R C 2.315 178.614 176.300 -0.002 0.000 1.137 17 R CA 2.721 58.819 56.100 -0.004 0.000 0.944 17 R CB -0.391 29.892 30.300 -0.028 0.000 0.857 17 R HN 0.356 nan 8.270 nan 0.000 0.435 18 T N 1.311 115.806 114.554 -0.099 0.000 2.674 18 T HA -0.155 4.194 4.350 -0.001 0.000 0.265 18 T C 1.915 176.343 174.700 -0.454 0.000 1.039 18 T CA 1.591 63.544 62.100 -0.245 0.000 1.150 18 T CB -0.368 68.315 68.868 -0.307 0.000 0.864 18 T HN 0.183 nan 8.240 nan 0.000 0.427 19 L N 0.218 121.231 121.223 -0.350 0.000 2.081 19 L HA -0.200 4.139 4.340 -0.001 0.000 0.212 19 L C 2.681 179.555 176.870 0.006 0.000 1.080 19 L CA 1.629 56.315 54.840 -0.256 0.000 0.754 19 L CB -0.640 41.353 42.059 -0.111 0.000 0.893 19 L HN 0.344 nan 8.230 nan 0.000 0.433 20 H N -0.870 118.186 119.070 -0.024 0.000 2.293 20 H HA -0.239 4.316 4.556 -0.002 0.000 0.300 20 H C 2.341 177.739 175.328 0.117 0.000 1.082 20 H CA 2.165 58.256 56.048 0.070 0.000 1.308 20 H CB -0.124 29.671 29.762 0.054 0.000 1.375 20 H HN 0.317 nan 8.280 nan 0.000 0.495 21 H N -0.300 118.765 119.070 -0.009 0.000 2.353 21 H HA -0.210 4.345 4.556 -0.001 0.000 0.298 21 H C 1.971 177.376 175.328 0.128 0.000 1.103 21 H CA 2.330 58.375 56.048 -0.004 0.000 1.293 21 H CB -0.730 29.034 29.762 0.003 0.000 1.372 21 H HN 0.577 nan 8.280 nan 0.000 0.501 22 Y N -0.519 119.733 120.300 -0.079 0.000 2.114 22 Y HA -0.256 4.293 4.550 -0.002 0.000 0.284 22 Y C 2.690 178.537 175.900 -0.089 0.000 1.143 22 Y CA 0.504 58.531 58.100 -0.120 0.000 1.135 22 Y CB -0.162 38.291 38.460 -0.011 0.000 0.980 22 Y HN 0.326 nan 8.280 nan 0.000 0.499 23 D N 0.514 121.006 120.400 0.154 0.000 2.133 23 D HA -0.200 4.439 4.640 -0.001 0.000 0.195 23 D C 1.386 177.668 176.300 -0.030 0.000 0.997 23 D CA 1.599 55.643 54.000 0.074 0.000 0.840 23 D CB -0.508 40.340 40.800 0.080 0.000 0.947 23 D HN 0.367 nan 8.370 nan 0.000 0.452 24 N N -0.512 118.124 118.700 -0.106 0.000 2.289 24 N HA -0.092 4.648 4.740 -0.001 0.000 0.184 24 N C 1.442 176.907 175.510 -0.075 0.000 1.016 24 N CA 0.948 53.931 53.050 -0.112 0.000 0.872 24 N CB -0.023 38.393 38.487 -0.119 0.000 0.973 24 N HN 0.446 nan 8.380 nan 0.000 0.433 25 I N -2.237 118.270 120.570 -0.105 0.000 3.889 25 I HA 0.329 4.498 4.170 -0.001 0.000 0.332 25 I C -0.243 175.826 176.117 -0.080 0.000 1.493 25 I CA -0.093 61.145 61.300 -0.103 0.000 1.158 25 I CB 0.556 38.448 38.000 -0.180 0.000 1.117 25 I HN -0.184 nan 8.210 nan 0.000 0.411 26 E N 0.143 120.310 120.200 -0.054 0.000 3.253 26 E HA -0.255 4.094 4.350 -0.001 0.000 0.284 26 E C 1.051 177.619 176.600 -0.053 0.000 0.958 26 E CA 0.856 57.232 56.400 -0.040 0.000 0.917 26 E CB -1.337 28.338 29.700 -0.041 0.000 1.466 26 E HN 0.685 nan 8.360 nan 0.000 0.455 27 L N -0.486 120.690 121.223 -0.079 0.000 2.056 27 L HA 0.182 4.521 4.340 -0.001 0.000 0.207 27 L C 0.620 177.436 176.870 -0.091 0.000 1.078 27 L CA 1.941 56.700 54.840 -0.136 0.000 0.749 27 L CB 0.181 42.080 42.059 -0.267 0.000 0.901 27 L HN 0.278 nan 8.230 nan 0.000 0.433 28 L N 0.215 121.440 121.223 0.003 0.000 2.541 28 L HA 0.443 4.782 4.340 -0.001 0.000 0.266 28 L C -1.400 175.579 176.870 0.182 0.000 0.966 28 L CA -0.254 54.645 54.840 0.098 0.000 0.871 28 L CB 1.311 43.461 42.059 0.151 0.000 1.232 28 L HN 0.164 nan 8.230 nan 0.000 0.408 29 N N 5.440 124.223 118.700 0.139 0.000 2.362 29 N HA 0.639 5.378 4.740 -0.001 0.000 0.298 29 N C -2.669 172.862 175.510 0.036 0.000 1.048 29 N CA -1.603 51.502 53.050 0.093 0.000 0.858 29 N CB 1.582 40.084 38.487 0.025 0.000 1.218 29 N HN 0.388 nan 8.380 nan 0.000 0.488 30 P HA 0.050 nan 4.420 nan 0.000 0.265 30 P C -0.052 177.105 177.300 -0.237 0.000 1.193 30 P CA 0.143 62.888 63.100 -0.591 0.000 0.765 30 P CB 0.826 32.143 31.700 -0.640 0.000 0.823 31 S N 1.331 116.930 115.700 -0.168 0.000 2.335 31 S HA 0.061 4.530 4.470 -0.001 0.000 0.217 31 S C 1.015 175.573 174.600 -0.069 0.000 1.032 31 S CA 1.244 59.408 58.200 -0.060 0.000 0.985 31 S CB -0.249 62.953 63.200 0.002 0.000 0.896 31 S HN 0.644 nan 8.310 nan 0.000 0.445 32 A N 0.162 122.935 122.820 -0.078 0.000 2.869 32 A HA 0.821 5.141 4.320 -0.001 0.000 0.244 32 A C -1.143 176.401 177.584 -0.067 0.000 1.374 32 A CA -0.358 51.645 52.037 -0.057 0.000 0.913 32 A CB 0.389 19.370 19.000 -0.032 0.000 1.589 32 A HN 0.288 nan 8.150 nan 0.000 0.485 33 L N -1.720 119.480 121.223 -0.039 0.000 2.549 33 L HA 0.451 4.791 4.340 -0.001 0.000 0.259 33 L C 0.311 177.171 176.870 -0.017 0.000 0.934 33 L CA 0.156 54.981 54.840 -0.026 0.000 0.865 33 L CB 1.962 44.001 42.059 -0.033 0.000 1.352 33 L HN 0.905 nan 8.230 nan 0.000 0.410 34 T N 0.162 114.718 114.554 0.004 0.000 2.667 34 T HA 0.090 4.439 4.350 -0.001 0.000 0.305 34 T C 0.617 175.269 174.700 -0.081 0.000 1.022 34 T CA 0.467 62.561 62.100 -0.010 0.000 0.995 34 T CB 0.471 69.371 68.868 0.054 0.000 1.026 34 T HN 0.738 nan 8.240 nan 0.000 0.527 35 D N 0.485 120.832 120.400 -0.089 0.000 2.317 35 D HA 0.176 4.816 4.640 -0.001 0.000 0.211 35 D C 1.616 177.813 176.300 -0.172 0.000 0.966 35 D CA 0.786 54.725 54.000 -0.101 0.000 0.876 35 D CB -0.052 40.708 40.800 -0.067 0.000 0.927 35 D HN 0.474 nan 8.370 nan 0.000 0.519 36 A N -0.249 122.380 122.820 -0.318 0.000 2.308 36 A HA 0.543 4.862 4.320 -0.001 0.000 0.217 36 A C 1.766 179.032 177.584 -0.530 0.000 1.216 36 A CA 0.562 52.311 52.037 -0.480 0.000 0.864 36 A CB -0.053 18.493 19.000 -0.757 0.000 0.902 36 A HN 0.218 nan 8.150 nan 0.000 0.499 37 G N -1.942 106.629 108.800 -0.382 0.000 2.148 37 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.203 37 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.203 37 G C -0.237 174.626 174.900 -0.061 0.000 0.993 37 G CA -0.019 44.963 45.100 -0.197 0.000 0.661 37 G HN 0.327 nan 8.290 nan 0.000 0.518 38 Y N 0.910 121.213 120.300 0.005 0.000 2.309 38 Y HA 0.628 5.178 4.550 -0.001 0.000 0.327 38 Y C 1.375 177.275 175.900 0.000 0.000 1.172 38 Y CA -1.233 56.875 58.100 0.014 0.000 1.280 38 Y CB 0.523 38.997 38.460 0.023 0.000 1.234 38 Y HN 0.140 nan 8.280 nan 0.000 0.512 39 R N 2.748 123.348 120.500 0.166 0.000 2.491 39 R HA 0.438 4.777 4.340 -0.001 0.000 0.283 39 R C -0.927 175.362 176.300 -0.018 0.000 1.072 39 R CA -0.221 55.886 56.100 0.011 0.000 1.048 39 R CB 0.339 30.622 30.300 -0.029 0.000 0.983 39 R HN 0.576 nan 8.270 nan 0.000 0.450 40 L N 3.238 124.378 121.223 -0.140 0.000 2.362 40 L HA 0.483 4.822 4.340 -0.001 0.000 0.271 40 L C -1.032 175.714 176.870 -0.207 0.000 1.002 40 L CA -1.005 53.801 54.840 -0.057 0.000 0.818 40 L CB 1.403 43.461 42.059 -0.002 0.000 1.298 40 L HN 0.517 nan 8.230 nan 0.000 0.420 41 Y N 0.158 120.548 120.300 0.150 0.000 2.393 41 Y HA 0.348 4.898 4.550 -0.001 0.000 0.341 41 Y C 0.709 176.754 175.900 0.243 0.000 0.988 41 Y CA -0.460 57.748 58.100 0.180 0.000 1.078 41 Y CB 2.331 40.905 38.460 0.190 0.000 1.203 41 Y HN 0.646 nan 8.280 nan 0.000 0.453 42 S N 0.092 115.987 115.700 0.326 0.000 2.632 42 S HA 0.188 4.657 4.470 -0.001 0.000 0.267 42 S C 0.142 174.946 174.600 0.340 0.000 1.193 42 S CA -0.135 58.224 58.200 0.265 0.000 1.003 42 S CB 0.744 64.036 63.200 0.152 0.000 1.073 42 S HN 0.648 nan 8.310 nan 0.000 0.553 43 D N 0.171 120.730 120.400 0.265 0.000 2.301 43 D HA 0.316 4.955 4.640 -0.001 0.000 0.206 43 D C 1.927 178.295 176.300 0.114 0.000 0.979 43 D CA 0.915 55.043 54.000 0.214 0.000 0.874 43 D CB -0.337 40.584 40.800 0.202 0.000 0.968 43 D HN 0.583 nan 8.370 nan 0.000 0.510 44 A N 0.605 123.490 122.820 0.109 0.000 2.014 44 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 44 A C 1.627 179.260 177.584 0.082 0.000 1.163 44 A CA 1.209 53.291 52.037 0.075 0.000 0.652 44 A CB -0.182 18.858 19.000 0.065 0.000 0.808 44 A HN -0.009 nan 8.150 nan 0.000 0.449 45 D N 0.058 120.534 120.400 0.127 0.000 2.123 45 D HA -0.067 4.572 4.640 -0.001 0.000 0.200 45 D C 1.961 178.319 176.300 0.096 0.000 0.976 45 D CA 0.857 54.955 54.000 0.163 0.000 0.831 45 D CB -0.174 40.813 40.800 0.311 0.000 0.974 45 D HN 0.409 nan 8.370 nan 0.000 0.469 46 L N 0.725 121.980 121.223 0.053 0.000 2.093 46 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 46 L C 2.296 179.157 176.870 -0.015 0.000 1.085 46 L CA 0.841 55.660 54.840 -0.034 0.000 0.755 46 L CB -0.372 41.619 42.059 -0.114 0.000 0.904 46 L HN 0.021 nan 8.230 nan 0.000 0.435 47 E N 0.275 120.480 120.200 0.008 0.000 2.209 47 E HA -0.244 4.105 4.350 -0.001 0.000 0.196 47 E C 2.222 178.823 176.600 0.002 0.000 0.993 47 E CA 1.091 57.492 56.400 0.002 0.000 0.819 47 E CB 0.059 29.768 29.700 0.015 0.000 0.745 47 E HN 0.398 nan 8.360 nan 0.000 0.477 48 R N 0.125 120.637 120.500 0.019 0.000 2.075 48 R HA -0.061 4.278 4.340 -0.001 0.000 0.220 48 R C 2.498 178.807 176.300 0.016 0.000 1.118 48 R CA 0.390 56.502 56.100 0.020 0.000 0.986 48 R CB -0.259 30.062 30.300 0.034 0.000 0.884 48 R HN 0.076 nan 8.270 nan 0.000 0.439 49 L N 1.889 123.122 121.223 0.017 0.000 2.129 49 L HA -0.246 4.093 4.340 -0.001 0.000 0.212 49 L C 2.267 179.153 176.870 0.027 0.000 1.087 49 L CA 1.890 56.744 54.840 0.024 0.000 0.757 49 L CB -0.643 41.415 42.059 -0.001 0.000 0.896 49 L HN 0.316 nan 8.230 nan 0.000 0.434 50 Q N -1.049 118.755 119.800 0.006 0.000 2.050 50 Q HA -0.261 4.078 4.340 -0.001 0.000 0.202 50 Q C 2.193 178.197 176.000 0.006 0.000 0.980 50 Q CA 2.067 57.873 55.803 0.005 0.000 0.840 50 Q CB -0.103 28.621 28.738 -0.023 0.000 0.898 50 Q HN 0.703 nan 8.270 nan 0.000 0.424 51 Q N 0.284 120.068 119.800 -0.027 0.000 2.061 51 Q HA -0.193 4.146 4.340 -0.001 0.000 0.204 51 Q C 2.196 178.222 176.000 0.043 0.000 0.984 51 Q CA 1.877 57.629 55.803 -0.084 0.000 0.846 51 Q CB -0.252 28.487 28.738 0.002 0.000 0.902 51 Q HN 0.451 nan 8.270 nan 0.000 0.421 52 I N 0.314 120.950 120.570 0.109 0.000 2.087 52 I HA -0.314 3.855 4.170 -0.001 0.000 0.240 52 I C 1.981 178.191 176.117 0.155 0.000 1.054 52 I CA 0.932 62.309 61.300 0.128 0.000 1.311 52 I CB -0.362 37.616 38.000 -0.038 0.000 1.024 52 I HN 0.236 nan 8.210 nan 0.000 0.402 53 L N -0.182 121.115 121.223 0.123 0.000 2.187 53 L HA -0.226 4.113 4.340 -0.001 0.000 0.213 53 L C 2.234 179.177 176.870 0.122 0.000 1.100 53 L CA 1.801 56.715 54.840 0.124 0.000 0.765 53 L CB -1.302 40.816 42.059 0.098 0.000 0.904 53 L HN 0.247 nan 8.230 nan 0.000 0.437 54 F N -0.865 119.062 119.950 -0.039 0.000 2.149 54 F HA -0.133 4.393 4.527 -0.001 0.000 0.294 54 F C 2.313 178.111 175.800 -0.004 0.000 1.095 54 F CA 1.043 58.990 58.000 -0.090 0.000 1.276 54 F CB -0.513 38.343 39.000 -0.239 0.000 1.023 54 F HN -0.023 nan 8.300 nan 0.000 0.480 55 F N 0.775 120.962 119.950 0.395 0.000 2.161 55 F HA -0.193 4.333 4.527 -0.002 0.000 0.300 55 F C 2.412 178.376 175.800 0.273 0.000 1.089 55 F CA 1.371 59.606 58.000 0.392 0.000 1.282 55 F CB -0.436 38.696 39.000 0.219 0.000 1.010 55 F HN -0.058 nan 8.300 nan 0.000 0.485 56 K N 0.905 121.499 120.400 0.323 0.000 2.057 56 K HA -0.236 4.083 4.320 -0.001 0.000 0.207 56 K C 1.841 178.481 176.600 0.066 0.000 1.049 56 K CA 1.649 58.051 56.287 0.191 0.000 0.931 56 K CB -0.289 32.304 32.500 0.155 0.000 0.714 56 K HN 0.149 nan 8.250 nan 0.000 0.440 57 E N -0.054 120.127 120.200 -0.031 0.000 2.110 57 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 57 E C 1.608 178.101 176.600 -0.180 0.000 0.988 57 E CA 1.141 57.467 56.400 -0.124 0.000 0.804 57 E CB -0.120 29.457 29.700 -0.206 0.000 0.745 57 E HN 0.242 nan 8.360 nan 0.000 0.458 58 I N -0.454 119.973 120.570 -0.237 0.000 2.614 58 I HA 0.023 4.192 4.170 -0.001 0.000 0.258 58 I C 1.772 177.742 176.117 -0.245 0.000 1.189 58 I CA 1.630 62.790 61.300 -0.235 0.000 1.462 58 I CB -0.679 37.242 38.000 -0.131 0.000 1.092 58 I HN 0.463 nan 8.210 nan 0.000 0.442 59 G N -0.687 107.997 108.800 -0.193 0.000 2.273 59 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.162 59 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.162 59 G C 0.142 174.889 174.900 -0.254 0.000 1.006 59 G CA -0.646 44.309 45.100 -0.243 0.000 0.704 59 G HN 0.114 nan 8.290 nan 0.000 0.487 60 F N 2.113 122.093 119.950 0.049 0.000 2.429 60 F HA 0.631 5.157 4.527 -0.001 0.000 0.348 60 F C 1.422 177.236 175.800 0.023 0.000 1.109 60 F CA -0.280 57.741 58.000 0.034 0.000 1.232 60 F CB 0.639 39.660 39.000 0.036 0.000 1.157 60 F HN -0.066 nan 8.300 nan 0.000 0.564 61 R N 2.374 122.992 120.500 0.198 0.000 2.531 61 R HA 0.200 4.539 4.340 -0.001 0.000 0.273 61 R C 0.898 177.254 176.300 0.094 0.000 1.070 61 R CA -0.913 55.257 56.100 0.117 0.000 1.112 61 R CB 0.540 30.888 30.300 0.081 0.000 1.049 61 R HN 0.534 nan 8.270 nan 0.000 0.508 62 L N 2.374 123.645 121.223 0.080 0.000 2.064 62 L HA -0.277 4.062 4.340 -0.001 0.000 0.216 62 L C 1.568 178.418 176.870 -0.033 0.000 1.077 62 L CA 2.165 57.021 54.840 0.027 0.000 0.766 62 L CB -1.387 40.719 42.059 0.079 0.000 0.890 62 L HN 0.762 nan 8.230 nan 0.000 0.435 63 D N -0.417 119.978 120.400 -0.009 0.000 2.097 63 D HA -0.230 4.409 4.640 -0.001 0.000 0.197 63 D C 1.735 177.988 176.300 -0.079 0.000 0.984 63 D CA 1.139 55.115 54.000 -0.041 0.000 0.826 63 D CB -0.523 40.270 40.800 -0.012 0.000 0.973 63 D HN 0.586 nan 8.370 nan 0.000 0.460 64 E N 0.852 121.020 120.200 -0.054 0.000 2.338 64 E HA -0.125 4.224 4.350 -0.001 0.000 0.197 64 E C 2.089 178.514 176.600 -0.291 0.000 1.007 64 E CA 0.552 56.884 56.400 -0.114 0.000 0.849 64 E CB -0.351 29.349 29.700 0.000 0.000 0.774 64 E HN 0.433 nan 8.360 nan 0.000 0.506 65 I N 1.254 121.665 120.570 -0.264 0.000 2.333 65 I HA -0.174 3.995 4.170 -0.001 0.000 0.246 65 I C 2.683 178.591 176.117 -0.347 0.000 1.106 65 I CA 0.806 61.868 61.300 -0.397 0.000 1.411 65 I CB -0.196 37.694 38.000 -0.183 0.000 1.082 65 I HN 0.061 nan 8.210 nan 0.000 0.420 66 K N 1.326 121.583 120.400 -0.237 0.000 2.074 66 K HA -0.268 4.051 4.320 -0.001 0.000 0.209 66 K C 2.176 178.641 176.600 -0.225 0.000 1.048 66 K CA 2.179 58.345 56.287 -0.201 0.000 0.926 66 K CB -0.091 32.320 32.500 -0.148 0.000 0.713 66 K HN 0.395 nan 8.250 nan 0.000 0.444 67 E N 1.125 121.177 120.200 -0.247 0.000 1.993 67 E HA -0.226 4.123 4.350 -0.001 0.000 0.198 67 E C 1.785 178.154 176.600 -0.384 0.000 0.999 67 E CA 1.809 58.055 56.400 -0.256 0.000 0.850 67 E CB -0.967 28.598 29.700 -0.225 0.000 0.796 67 E HN 0.440 nan 8.360 nan 0.000 0.482 68 M N 0.083 119.326 119.600 -0.595 0.000 2.294 68 M HA -0.306 4.173 4.480 -0.001 0.000 0.249 68 M C 2.671 178.469 176.300 -0.836 0.000 1.068 68 M CA 2.393 57.068 55.300 -1.041 0.000 1.063 68 M CB -1.018 30.696 32.600 -1.478 0.000 1.315 68 M HN 0.354 nan 8.290 nan 0.000 0.417 69 L N 0.093 121.001 121.223 -0.525 0.000 2.021 69 L HA -0.282 4.057 4.340 -0.001 0.000 0.215 69 L C 2.269 179.031 176.870 -0.179 0.000 1.074 69 L CA 2.100 56.779 54.840 -0.269 0.000 0.760 69 L CB -1.106 40.851 42.059 -0.170 0.000 0.889 69 L HN 0.531 nan 8.230 nan 0.000 0.433 70 D N -1.871 118.425 120.400 -0.172 0.000 2.216 70 D HA -0.057 4.582 4.640 -0.001 0.000 0.208 70 D C 1.266 177.514 176.300 -0.087 0.000 0.960 70 D CA 0.625 54.563 54.000 -0.103 0.000 0.861 70 D CB -0.906 39.842 40.800 -0.087 0.000 0.985 70 D HN 0.425 nan 8.370 nan 0.000 0.493 71 H N 1.019 120.015 119.070 -0.124 0.000 3.193 71 H HA 0.180 4.735 4.556 -0.001 0.000 0.306 71 H C -1.640 173.693 175.328 0.008 0.000 0.960 71 H CA -0.059 55.951 56.048 -0.063 0.000 1.375 71 H CB -1.260 28.453 29.762 -0.082 0.000 1.321 71 H HN 0.117 nan 8.280 nan 0.000 0.578 72 P HA -0.096 nan 4.420 nan 0.000 0.212 72 P C 1.227 178.576 177.300 0.081 0.000 1.027 72 P CA 1.583 64.709 63.100 0.042 0.000 0.913 72 P CB -0.220 31.496 31.700 0.028 0.000 0.573 73 N N -0.127 118.614 118.700 0.068 0.000 3.027 73 N HA 0.052 4.791 4.740 -0.001 0.000 0.309 73 N C -0.250 175.322 175.510 0.103 0.000 1.222 73 N CA -0.356 52.732 53.050 0.065 0.000 1.187 73 N CB -1.772 36.733 38.487 0.030 0.000 1.458 73 N HN 0.136 nan 8.380 nan 0.000 0.535 74 F N 0.948 120.888 119.950 -0.016 0.000 2.471 74 F HA 0.336 4.862 4.527 -0.001 0.000 0.353 74 F C 0.158 175.955 175.800 -0.005 0.000 1.113 74 F CA -0.907 57.080 58.000 -0.021 0.000 1.262 74 F CB 1.320 40.302 39.000 -0.031 0.000 1.146 74 F HN 0.298 nan 8.300 nan 0.000 0.578 75 D N 6.319 126.238 120.400 -0.801 0.000 2.485 75 D HA 0.197 4.837 4.640 -0.001 0.000 0.221 75 D C 1.179 176.898 176.300 -0.969 0.000 1.112 75 D CA -0.100 53.496 54.000 -0.674 0.000 0.911 75 D CB 0.437 41.050 40.800 -0.312 0.000 1.019 75 D HN 0.574 nan 8.370 nan 0.000 0.516 76 R N 2.486 122.495 120.500 -0.818 0.000 2.082 76 R HA -0.190 4.150 4.340 -0.001 0.000 0.234 76 R C 1.778 177.982 176.300 -0.160 0.000 1.136 76 R CA 1.265 57.115 56.100 -0.416 0.000 0.935 76 R CB -0.179 30.043 30.300 -0.130 0.000 0.842 76 R HN 0.334 nan 8.270 nan 0.000 0.430 77 K N 0.449 120.773 120.400 -0.125 0.000 2.089 77 K HA -0.206 4.113 4.320 -0.001 0.000 0.210 77 K C 1.990 178.574 176.600 -0.027 0.000 1.048 77 K CA 1.936 58.195 56.287 -0.047 0.000 0.926 77 K CB -0.264 32.206 32.500 -0.050 0.000 0.714 77 K HN 0.215 nan 8.250 nan 0.000 0.448 78 A N 0.647 123.417 122.820 -0.082 0.000 1.858 78 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 78 A C 2.412 180.013 177.584 0.028 0.000 1.190 78 A CA 2.136 54.148 52.037 -0.042 0.000 0.617 78 A CB -1.263 17.686 19.000 -0.084 0.000 0.827 78 A HN 0.514 nan 8.150 nan 0.000 0.443 79 A N -0.173 122.663 122.820 0.026 0.000 1.865 79 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 79 A C 2.203 179.978 177.584 0.317 0.000 1.191 79 A CA 1.671 53.834 52.037 0.209 0.000 0.623 79 A CB -0.792 18.383 19.000 0.292 0.000 0.826 79 A HN 0.489 nan 8.150 nan 0.000 0.444 80 L N -1.399 120.001 121.223 0.295 0.000 2.042 80 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 80 L C 2.871 179.847 176.870 0.176 0.000 1.076 80 L CA 1.922 56.939 54.840 0.295 0.000 0.749 80 L CB -0.577 41.637 42.059 0.259 0.000 0.893 80 L HN 0.497 nan 8.230 nan 0.000 0.432 81 Q N -1.066 118.806 119.800 0.119 0.000 2.297 81 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 81 Q C 2.412 178.456 176.000 0.073 0.000 0.962 81 Q CA 1.266 57.115 55.803 0.076 0.000 0.879 81 Q CB 0.161 28.928 28.738 0.048 0.000 0.947 81 Q HN 0.311 nan 8.270 nan 0.000 0.462 82 S N -0.904 114.857 115.700 0.102 0.000 2.377 82 S HA -0.107 4.362 4.470 -0.001 0.000 0.223 82 S C 1.797 176.446 174.600 0.081 0.000 1.030 82 S CA 0.597 58.853 58.200 0.094 0.000 0.970 82 S CB 0.004 63.279 63.200 0.126 0.000 0.830 82 S HN 0.295 nan 8.310 nan 0.000 0.473 83 Q N 1.548 121.414 119.800 0.110 0.000 2.050 83 Q HA -0.093 4.246 4.340 -0.001 0.000 0.202 83 Q C 2.116 178.104 176.000 -0.020 0.000 0.980 83 Q CA 1.532 57.336 55.803 0.002 0.000 0.840 83 Q CB -0.526 28.202 28.738 -0.017 0.000 0.898 83 Q HN 0.629 nan 8.270 nan 0.000 0.424 84 K N 0.514 120.927 120.400 0.022 0.000 2.211 84 K HA -0.177 4.143 4.320 -0.001 0.000 0.204 84 K C 1.680 178.279 176.600 -0.001 0.000 1.047 84 K CA 1.414 57.706 56.287 0.008 0.000 0.935 84 K CB 0.070 32.588 32.500 0.029 0.000 0.728 84 K HN 0.195 nan 8.250 nan 0.000 0.452 85 E N 0.205 120.410 120.200 0.009 0.000 2.076 85 E HA -0.089 4.261 4.350 -0.001 0.000 0.190 85 E C 2.011 178.607 176.600 -0.006 0.000 0.979 85 E CA 0.567 56.970 56.400 0.005 0.000 0.807 85 E CB 0.112 29.821 29.700 0.014 0.000 0.761 85 E HN 0.275 nan 8.360 nan 0.000 0.454 86 I N 1.092 121.655 120.570 -0.012 0.000 2.163 86 I HA -0.266 3.903 4.170 -0.001 0.000 0.243 86 I C 2.311 178.405 176.117 -0.038 0.000 1.085 86 I CA 1.042 62.326 61.300 -0.026 0.000 1.347 86 I CB -0.673 37.300 38.000 -0.045 0.000 1.044 86 I HN 0.211 nan 8.210 nan 0.000 0.408 87 L N -0.112 121.081 121.223 -0.051 0.000 2.017 87 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 87 L C 2.600 179.450 176.870 -0.033 0.000 1.073 87 L CA 1.769 56.577 54.840 -0.053 0.000 0.745 87 L CB -1.025 40.996 42.059 -0.062 0.000 0.894 87 L HN 0.194 nan 8.230 nan 0.000 0.432 88 M N -1.067 118.520 119.600 -0.023 0.000 2.149 88 M HA -0.258 4.222 4.480 -0.001 0.000 0.261 88 M C 2.239 178.531 176.300 -0.014 0.000 1.064 88 M CA 1.613 56.904 55.300 -0.015 0.000 1.102 88 M CB -0.173 32.422 32.600 -0.008 0.000 1.369 88 M HN 0.147 nan 8.290 nan 0.000 0.408 89 K N 0.715 121.107 120.400 -0.014 0.000 2.076 89 K HA -0.134 4.185 4.320 -0.001 0.000 0.204 89 K C 2.256 178.848 176.600 -0.014 0.000 1.051 89 K CA 1.652 57.932 56.287 -0.011 0.000 0.949 89 K CB -0.039 32.456 32.500 -0.008 0.000 0.726 89 K HN 0.198 nan 8.250 nan 0.000 0.443 90 K N 2.047 122.435 120.400 -0.020 0.000 2.103 90 K HA -0.198 4.121 4.320 -0.001 0.000 0.207 90 K C 1.908 178.497 176.600 -0.020 0.000 1.048 90 K CA 1.968 58.242 56.287 -0.022 0.000 0.930 90 K CB -0.550 31.930 32.500 -0.032 0.000 0.716 90 K HN 0.345 nan 8.250 nan 0.000 0.444 91 K N -0.411 119.977 120.400 -0.020 0.000 2.001 91 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 91 K C 2.511 179.104 176.600 -0.013 0.000 1.048 91 K CA 1.189 57.465 56.287 -0.017 0.000 0.932 91 K CB -0.026 32.463 32.500 -0.018 0.000 0.715 91 K HN 0.324 nan 8.250 nan 0.000 0.437 92 Q N 0.939 120.732 119.800 -0.011 0.000 2.181 92 Q HA -0.203 4.136 4.340 -0.001 0.000 0.205 92 Q C 2.059 178.055 176.000 -0.008 0.000 0.980 92 Q CA 1.466 57.264 55.803 -0.008 0.000 0.862 92 Q CB -0.132 28.602 28.738 -0.007 0.000 0.905 92 Q HN 0.317 nan 8.270 nan 0.000 0.429 93 R N -0.618 119.877 120.500 -0.009 0.000 2.081 93 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 93 R C 2.224 178.519 176.300 -0.008 0.000 1.131 93 R CA 1.307 57.402 56.100 -0.008 0.000 0.960 93 R CB -0.005 30.290 30.300 -0.009 0.000 0.856 93 R HN 0.195 nan 8.270 nan 0.000 0.436 94 M N 0.557 120.152 119.600 -0.010 0.000 2.086 94 M HA -0.169 4.310 4.480 -0.001 0.000 0.261 94 M C 1.762 178.058 176.300 -0.008 0.000 1.067 94 M CA 1.545 56.839 55.300 -0.009 0.000 1.116 94 M CB -1.030 31.563 32.600 -0.011 0.000 1.348 94 M HN 0.108 nan 8.290 nan 0.000 0.407 95 D N 0.412 120.807 120.400 -0.008 0.000 2.133 95 D HA -0.191 4.448 4.640 -0.001 0.000 0.195 95 D C 1.897 178.194 176.300 -0.005 0.000 0.997 95 D CA 1.450 55.446 54.000 -0.006 0.000 0.840 95 D CB 0.070 40.866 40.800 -0.006 0.000 0.947 95 D HN 0.254 nan 8.370 nan 0.000 0.452 96 E N -0.612 119.585 120.200 -0.005 0.000 2.031 96 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 96 E C 2.275 178.873 176.600 -0.004 0.000 0.994 96 E CA 0.878 57.276 56.400 -0.004 0.000 0.800 96 E CB -0.154 29.544 29.700 -0.004 0.000 0.752 96 E HN 0.336 nan 8.360 nan 0.000 0.447 97 M N -0.380 119.217 119.600 -0.005 0.000 2.106 97 M HA -0.205 4.274 4.480 -0.001 0.000 0.259 97 M C 2.150 178.447 176.300 -0.004 0.000 1.068 97 M CA 1.393 56.691 55.300 -0.004 0.000 1.100 97 M CB -0.365 32.232 32.600 -0.005 0.000 1.351 97 M HN 0.160 nan 8.290 nan 0.000 0.404 98 I N -0.185 120.382 120.570 -0.005 0.000 2.179 98 I HA -0.322 3.847 4.170 -0.001 0.000 0.242 98 I C 2.518 178.632 176.117 -0.004 0.000 1.088 98 I CA 1.447 62.745 61.300 -0.005 0.000 1.357 98 I CB -0.409 37.588 38.000 -0.005 0.000 1.051 98 I HN 0.373 nan 8.210 nan 0.000 0.409 99 Q N 0.077 119.875 119.800 -0.004 0.000 2.002 99 Q HA -0.221 4.118 4.340 -0.001 0.000 0.204 99 Q C 2.221 178.219 176.000 -0.003 0.000 0.988 99 Q CA 2.340 58.142 55.803 -0.003 0.000 0.843 99 Q CB -0.542 28.194 28.738 -0.003 0.000 0.908 99 Q HN 0.453 nan 8.270 nan 0.000 0.420 100 T N 1.411 115.963 114.554 -0.003 0.000 2.721 100 T HA -0.189 4.160 4.350 -0.001 0.000 0.268 100 T C 1.814 176.513 174.700 -0.003 0.000 1.038 100 T CA 1.269 63.368 62.100 -0.003 0.000 1.145 100 T CB -0.238 68.628 68.868 -0.003 0.000 0.858 100 T HN 0.220 nan 8.240 nan 0.000 0.459 101 I N 0.662 121.230 120.570 -0.003 0.000 2.286 101 I HA -0.121 4.048 4.170 -0.001 0.000 0.245 101 I C 2.353 178.469 176.117 -0.003 0.000 1.104 101 I CA 1.043 62.341 61.300 -0.003 0.000 1.397 101 I CB -0.264 37.734 38.000 -0.003 0.000 1.072 101 I HN 0.118 nan 8.210 nan 0.000 0.417 102 D N 0.616 121.014 120.400 -0.003 0.000 2.117 102 D HA -0.192 4.447 4.640 -0.001 0.000 0.197 102 D C 2.206 178.505 176.300 -0.002 0.000 0.987 102 D CA 0.991 54.989 54.000 -0.002 0.000 0.829 102 D CB -0.262 40.536 40.800 -0.003 0.000 0.961 102 D HN 0.210 nan 8.370 nan 0.000 0.460 103 R N 0.456 120.955 120.500 -0.002 0.000 2.081 103 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 103 R C 2.169 178.468 176.300 -0.002 0.000 1.131 103 R CA 1.927 58.026 56.100 -0.002 0.000 0.960 103 R CB -0.284 30.015 30.300 -0.002 0.000 0.856 103 R HN 0.283 nan 8.270 nan 0.000 0.436 104 T N -0.865 113.688 114.554 -0.002 0.000 2.821 104 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 104 T C 1.491 176.190 174.700 -0.002 0.000 1.046 104 T CA 0.505 62.603 62.100 -0.002 0.000 1.139 104 T CB -0.171 68.696 68.868 -0.002 0.000 0.871 104 T HN 0.081 nan 8.240 nan 0.000 0.454 105 L N 1.298 122.520 121.223 -0.002 0.000 2.873 105 L HA 0.398 4.737 4.340 -0.001 0.000 0.252 105 L C 0.581 177.450 176.870 -0.002 0.000 1.266 105 L CA 0.544 55.383 54.840 -0.002 0.000 1.111 105 L CB -0.893 41.165 42.059 -0.002 0.000 1.440 105 L HN 0.373 nan 8.230 nan 0.000 0.427 106 L N -1.836 119.386 121.223 -0.002 0.000 3.209 106 L HA 0.353 4.692 4.340 -0.001 0.000 0.279 106 L C 0.024 176.893 176.870 -0.001 0.000 1.301 106 L CA 0.036 54.875 54.840 -0.001 0.000 1.004 106 L CB -0.048 42.010 42.059 -0.001 0.000 1.402 106 L HN 0.200 nan 8.230 nan 0.000 0.577 107 S N 0.000 115.699 115.700 -0.001 0.000 2.498 107 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 107 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 107 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517