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 3nqo_1_A DATA FIRST_RESID 2 DATA SEQUENCE DYSNELKELF LXNQTYATLF TLTNKIQIEG DKYFGILTSR QYXTILSILH DATA SEQUENCE LPEEETTLNN IARKXGTSKQ NINRLVANLE KNGYVDVIPS PHDKRAINVK DATA SEQUENCE VTDLGKKVXV TCSRTGINFX ADVFHEFTKD ELETLWSLLK KXYRFNGEEQ DATA SEQUENCE DGFEEDANXX XXXEIDKIKS EALEEFAKRR NRVNKND 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.050 176.300 -0.417 0.000 2.045 2 D CA 0.000 53.856 54.000 -0.239 0.000 0.868 2 D CB 0.000 40.654 40.800 -0.243 0.000 0.688 3 Y N 1.350 121.650 120.300 0.001 0.000 2.681 3 Y HA 0.375 4.925 4.550 -0.000 0.000 0.267 3 Y C 2.533 178.435 175.900 0.003 0.000 1.166 3 Y CA 0.481 58.583 58.100 0.004 0.000 1.209 3 Y CB 0.849 39.312 38.460 0.005 0.000 1.161 3 Y HN 0.384 nan 8.280 nan 0.000 0.534 4 S N -0.108 115.639 115.700 0.078 0.000 2.356 4 S HA -0.271 4.199 4.470 -0.000 0.000 0.223 4 S C 1.982 176.613 174.600 0.052 0.000 1.032 4 S CA 1.670 59.901 58.200 0.051 0.000 1.005 4 S CB -0.538 62.670 63.200 0.014 0.000 0.867 4 S HN 0.649 nan 8.310 nan 0.000 0.449 5 N N 1.378 120.104 118.700 0.044 0.000 2.149 5 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 5 N C 1.611 177.165 175.510 0.073 0.000 1.019 5 N CA 1.702 54.780 53.050 0.047 0.000 0.857 5 N CB -0.197 38.310 38.487 0.033 0.000 0.997 5 N HN 0.477 nan 8.380 nan 0.000 0.426 6 E N 0.789 121.052 120.200 0.104 0.000 2.072 6 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 6 E C 2.139 178.797 176.600 0.096 0.000 0.985 6 E CA 0.589 57.057 56.400 0.113 0.000 0.801 6 E CB -0.221 29.580 29.700 0.168 0.000 0.750 6 E HN 0.344 nan 8.360 nan 0.000 0.452 7 L N 0.638 121.920 121.223 0.099 0.000 2.042 7 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 7 L C 2.222 179.153 176.870 0.103 0.000 1.076 7 L CA 1.355 56.245 54.840 0.084 0.000 0.749 7 L CB -0.325 41.771 42.059 0.063 0.000 0.893 7 L HN 0.092 nan 8.230 nan 0.000 0.432 8 K N -0.134 120.316 120.400 0.084 0.000 2.026 8 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 8 K C 2.013 178.716 176.600 0.170 0.000 1.048 8 K CA 1.526 57.875 56.287 0.102 0.000 0.929 8 K CB -0.134 32.401 32.500 0.059 0.000 0.713 8 K HN 0.379 nan 8.250 nan 0.000 0.439 9 E N 0.750 121.021 120.200 0.119 0.000 2.072 9 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 9 E C 2.010 178.670 176.600 0.100 0.000 0.985 9 E CA 0.751 57.212 56.400 0.102 0.000 0.801 9 E CB -0.066 29.677 29.700 0.072 0.000 0.750 9 E HN 0.080 nan 8.360 nan 0.000 0.452 10 L N 0.781 122.064 121.223 0.099 0.000 2.012 10 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 10 L C 2.129 179.064 176.870 0.108 0.000 1.073 10 L CA 1.639 56.525 54.840 0.076 0.000 0.748 10 L CB -0.699 41.398 42.059 0.062 0.000 0.891 10 L HN 0.127 nan 8.230 nan 0.000 0.431 11 F N -0.284 119.673 119.950 0.013 0.000 2.126 11 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 11 F C 1.313 177.129 175.800 0.026 0.000 1.096 11 F CA 0.877 58.888 58.000 0.018 0.000 1.255 11 F CB -0.297 38.714 39.000 0.018 0.000 0.997 11 F HN 0.170 nan 8.300 nan 0.000 0.479 15 Q N 0.835 120.489 119.800 -0.243 0.000 2.119 15 Q HA 0.106 4.446 4.340 -0.000 0.000 0.201 15 Q C 1.298 177.249 176.000 -0.081 0.000 0.972 15 Q CA 1.644 57.310 55.803 -0.228 0.000 0.847 15 Q CB -0.700 27.776 28.738 -0.438 0.000 0.903 15 Q HN 0.421 nan 8.270 nan 0.000 0.433 16 T N 0.675 115.201 114.554 -0.048 0.000 2.737 16 T HA -0.161 4.189 4.350 -0.000 0.000 0.265 16 T C 1.648 176.378 174.700 0.050 0.000 1.038 16 T CA 1.326 63.427 62.100 0.002 0.000 1.144 16 T CB -0.499 68.376 68.868 0.013 0.000 0.866 16 T HN 0.336 nan 8.240 nan 0.000 0.434 17 Y N 2.215 122.504 120.300 -0.019 0.000 2.097 17 Y HA -0.090 4.460 4.550 -0.000 0.000 0.282 17 Y C 2.577 178.539 175.900 0.103 0.000 1.152 17 Y CA 1.181 59.309 58.100 0.047 0.000 1.136 17 Y CB -0.776 37.705 38.460 0.035 0.000 0.975 17 Y HN 0.177 nan 8.280 nan 0.000 0.498 18 A N -0.459 122.467 122.820 0.178 0.000 1.892 18 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 18 A C 2.226 179.810 177.584 0.000 0.000 1.188 18 A CA 2.683 54.768 52.037 0.081 0.000 0.631 18 A CB -1.470 17.572 19.000 0.071 0.000 0.822 18 A HN 0.547 nan 8.150 nan 0.000 0.447 19 T N -0.208 114.336 114.554 -0.017 0.000 2.821 19 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 19 T C 1.813 176.476 174.700 -0.061 0.000 1.046 19 T CA 1.312 63.395 62.100 -0.028 0.000 1.139 19 T CB -0.335 68.520 68.868 -0.023 0.000 0.871 19 T HN 0.330 nan 8.240 nan 0.000 0.454 20 L N 0.344 121.499 121.223 -0.113 0.000 2.012 20 L HA 0.029 4.369 4.340 -0.000 0.000 0.210 20 L C 1.940 178.624 176.870 -0.311 0.000 1.073 20 L CA 1.778 56.487 54.840 -0.217 0.000 0.748 20 L CB -0.724 41.157 42.059 -0.296 0.000 0.891 20 L HN 0.196 nan 8.230 nan 0.000 0.431 21 F N -0.477 119.314 119.950 -0.265 0.000 2.206 21 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 21 F C 2.579 178.307 175.800 -0.119 0.000 1.090 21 F CA 1.671 59.533 58.000 -0.229 0.000 1.323 21 F CB -0.621 38.171 39.000 -0.347 0.000 1.028 21 F HN 0.273 nan 8.300 nan 0.000 0.492 22 T N -1.485 113.106 114.554 0.062 0.000 2.904 22 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 22 T C 1.921 176.626 174.700 0.008 0.000 1.059 22 T CA 1.043 63.167 62.100 0.040 0.000 1.137 22 T CB -0.727 68.158 68.868 0.028 0.000 0.879 22 T HN 0.191 nan 8.240 nan 0.000 0.467 23 L N 2.821 124.028 121.223 -0.026 0.000 2.017 23 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 23 L C 2.720 179.563 176.870 -0.046 0.000 1.073 23 L CA 2.611 57.427 54.840 -0.040 0.000 0.745 23 L CB -1.311 40.714 42.059 -0.057 0.000 0.894 23 L HN 0.569 nan 8.230 nan 0.000 0.432 24 T N -3.600 110.910 114.554 -0.073 0.000 2.904 24 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 24 T C 1.818 176.520 174.700 0.004 0.000 1.059 24 T CA 0.961 63.025 62.100 -0.060 0.000 1.137 24 T CB -0.657 68.130 68.868 -0.135 0.000 0.879 24 T HN 0.323 nan 8.240 nan 0.000 0.467 25 N N 1.981 120.700 118.700 0.032 0.000 2.094 25 N HA -0.102 4.638 4.740 -0.000 0.000 0.191 25 N C 1.740 177.272 175.510 0.038 0.000 1.023 25 N CA 1.661 54.742 53.050 0.052 0.000 0.857 25 N CB -0.347 38.178 38.487 0.064 0.000 1.013 25 N HN 0.653 nan 8.380 nan 0.000 0.426 26 K N 0.521 120.936 120.400 0.025 0.000 2.062 26 K HA 0.021 4.341 4.320 -0.000 0.000 0.205 26 K C 1.781 178.403 176.600 0.036 0.000 1.051 26 K CA 0.688 56.990 56.287 0.025 0.000 0.941 26 K CB 0.042 32.551 32.500 0.014 0.000 0.719 26 K HN -0.039 nan 8.250 nan 0.000 0.440 27 I N 1.910 122.497 120.570 0.028 0.000 2.315 27 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 27 I C 2.620 178.802 176.117 0.109 0.000 1.117 27 I CA 1.351 62.691 61.300 0.067 0.000 1.404 27 I CB -1.207 36.790 38.000 -0.005 0.000 1.071 27 I HN 0.508 nan 8.210 nan 0.000 0.419 28 Q N 0.944 120.787 119.800 0.071 0.000 2.020 28 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 28 Q C 2.317 178.342 176.000 0.041 0.000 0.982 28 Q CA 1.598 57.443 55.803 0.071 0.000 0.838 28 Q CB 0.089 28.868 28.738 0.069 0.000 0.899 28 Q HN 0.305 nan 8.270 nan 0.000 0.423 29 I N 1.549 122.140 120.570 0.034 0.000 2.208 29 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 29 I C 2.297 178.409 176.117 -0.008 0.000 1.097 29 I CA 1.376 62.686 61.300 0.018 0.000 1.363 29 I CB -1.223 36.791 38.000 0.023 0.000 1.051 29 I HN 0.294 nan 8.210 nan 0.000 0.413 30 E N 0.671 120.874 120.200 0.006 0.000 2.106 30 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 30 E C 2.282 178.717 176.600 -0.274 0.000 0.984 30 E CA 1.289 57.687 56.400 -0.002 0.000 0.806 30 E CB -0.431 29.345 29.700 0.125 0.000 0.750 30 E HN 0.527 nan 8.360 nan 0.000 0.458 31 G N 1.745 110.288 108.800 -0.429 0.000 2.418 31 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 31 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 31 G C 1.170 175.773 174.900 -0.496 0.000 1.158 31 G CA 0.905 45.445 45.100 -0.933 0.000 0.771 31 G HN 0.155 nan 8.290 nan 0.000 0.545 32 D N 0.906 121.229 120.400 -0.127 0.000 2.116 32 D HA -0.099 4.541 4.640 -0.000 0.000 0.193 32 D C 2.455 178.720 176.300 -0.058 0.000 0.998 32 D CA 1.037 55.034 54.000 -0.005 0.000 0.836 32 D CB -0.171 40.642 40.800 0.022 0.000 0.951 32 D HN 0.325 nan 8.370 nan 0.000 0.449 33 K N -0.514 119.824 120.400 -0.104 0.000 2.057 33 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 33 K C 2.294 178.780 176.600 -0.190 0.000 1.049 33 K CA 0.825 57.043 56.287 -0.115 0.000 0.931 33 K CB -0.252 32.187 32.500 -0.102 0.000 0.714 33 K HN 0.201 nan 8.250 nan 0.000 0.440 34 Y N 0.216 120.224 120.300 -0.487 0.000 2.089 34 Y HA -0.212 4.337 4.550 -0.000 0.000 0.282 34 Y C 2.183 177.829 175.900 -0.423 0.000 1.139 34 Y CA 1.486 59.249 58.100 -0.561 0.000 1.123 34 Y CB -0.517 37.344 38.460 -0.999 0.000 0.980 34 Y HN -0.064 nan 8.280 nan 0.000 0.493 35 F N -1.039 118.818 119.950 -0.155 0.000 2.134 35 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 35 F C 2.459 178.200 175.800 -0.098 0.000 1.097 35 F CA 1.445 59.352 58.000 -0.155 0.000 1.264 35 F CB -1.112 37.764 39.000 -0.206 0.000 1.001 35 F HN 0.231 nan 8.300 nan 0.000 0.479 36 G N 0.908 109.766 108.800 0.097 0.000 2.990 36 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.225 36 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.225 36 G C 1.220 176.153 174.900 0.055 0.000 1.304 36 G CA 0.622 45.745 45.100 0.038 0.000 0.816 36 G HN 0.557 nan 8.290 nan 0.000 0.528 37 I N -0.808 119.802 120.570 0.066 0.000 3.968 37 I HA 0.651 4.821 4.170 -0.000 0.000 0.328 37 I C 0.625 176.768 176.117 0.043 0.000 1.290 37 I CA -0.133 61.200 61.300 0.054 0.000 1.163 37 I CB 0.120 38.145 38.000 0.041 0.000 1.024 37 I HN 0.214 nan 8.210 nan 0.000 0.413 38 L N 0.989 122.229 121.223 0.029 0.000 2.327 38 L HA 0.511 4.851 4.340 -0.000 0.000 0.258 38 L C 0.283 177.195 176.870 0.070 0.000 1.024 38 L CA -0.885 53.959 54.840 0.006 0.000 0.825 38 L CB 2.284 44.272 42.059 -0.118 0.000 1.386 38 L HN 0.142 nan 8.230 nan 0.000 0.417 39 T N -2.879 111.721 114.554 0.077 0.000 2.816 39 T HA 0.185 4.535 4.350 -0.000 0.000 0.282 39 T C 1.013 175.791 174.700 0.129 0.000 0.993 39 T CA -0.431 61.737 62.100 0.113 0.000 0.994 39 T CB 1.369 70.293 68.868 0.094 0.000 1.025 39 T HN 0.526 nan 8.240 nan 0.000 0.529 40 S N 0.311 116.132 115.700 0.202 0.000 2.368 40 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 40 S C 2.257 176.955 174.600 0.163 0.000 1.030 40 S CA 0.797 59.143 58.200 0.244 0.000 0.999 40 S CB -0.366 62.984 63.200 0.250 0.000 0.844 40 S HN 0.619 nan 8.310 nan 0.000 0.459 41 R N 1.090 121.663 120.500 0.122 0.000 2.091 41 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 41 R C 2.562 178.906 176.300 0.072 0.000 1.136 41 R CA 1.371 57.529 56.100 0.096 0.000 0.959 41 R CB -0.458 29.893 30.300 0.086 0.000 0.856 41 R HN 0.545 nan 8.270 nan 0.000 0.437 42 Q N -0.380 119.459 119.800 0.065 0.000 2.050 42 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 42 Q C 0.759 176.745 176.000 -0.023 0.000 0.980 42 Q CA 1.198 57.024 55.803 0.038 0.000 0.840 42 Q CB -0.306 28.464 28.738 0.053 0.000 0.898 42 Q HN 0.234 nan 8.270 nan 0.000 0.424 46 I N 1.621 122.135 120.570 -0.092 0.000 2.226 46 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 46 I C 2.247 178.294 176.117 -0.117 0.000 1.100 46 I CA 1.159 62.392 61.300 -0.111 0.000 1.374 46 I CB -0.155 37.739 38.000 -0.177 0.000 1.057 46 I HN 0.142 nan 8.210 nan 0.000 0.413 47 L N 0.319 121.414 121.223 -0.213 0.000 2.083 47 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 47 L C 2.628 179.590 176.870 0.154 0.000 1.083 47 L CA 1.783 56.561 54.840 -0.103 0.000 0.752 47 L CB -0.524 41.348 42.059 -0.312 0.000 0.899 47 L HN 0.102 nan 8.230 nan 0.000 0.433 48 S N -0.418 115.369 115.700 0.144 0.000 2.368 48 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 48 S C 1.967 176.639 174.600 0.120 0.000 1.030 48 S CA 1.724 60.039 58.200 0.191 0.000 0.999 48 S CB -0.463 62.828 63.200 0.152 0.000 0.844 48 S HN 0.424 nan 8.310 nan 0.000 0.459 49 I N 1.518 122.134 120.570 0.076 0.000 2.163 49 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 49 I C 1.941 178.095 176.117 0.062 0.000 1.085 49 I CA 1.205 62.536 61.300 0.053 0.000 1.347 49 I CB -0.377 37.640 38.000 0.029 0.000 1.044 49 I HN 0.218 nan 8.210 nan 0.000 0.408 50 L N -0.572 120.697 121.223 0.076 0.000 2.362 50 L HA -0.193 4.147 4.340 -0.000 0.000 0.219 50 L C 2.020 178.916 176.870 0.043 0.000 1.134 50 L CA 0.940 55.809 54.840 0.049 0.000 0.807 50 L CB -0.699 41.373 42.059 0.022 0.000 0.927 50 L HN 0.326 nan 8.230 nan 0.000 0.447 51 H N -1.066 118.013 119.070 0.015 0.000 2.551 51 H HA 0.225 4.781 4.556 -0.000 0.000 0.266 51 H C 0.379 175.686 175.328 -0.036 0.000 0.964 51 H CA 0.037 56.084 56.048 -0.001 0.000 1.180 51 H CB 0.125 29.888 29.762 0.001 0.000 1.408 51 H HN 0.128 nan 8.280 nan 0.000 0.563 52 L N 1.472 122.737 121.223 0.069 0.000 2.357 52 L HA 0.320 4.659 4.340 -0.000 0.000 0.273 52 L C -1.926 174.950 176.870 0.011 0.000 1.080 52 L CA -2.275 52.579 54.840 0.023 0.000 0.803 52 L CB 0.862 42.932 42.059 0.019 0.000 1.174 52 L HN -0.046 nan 8.230 nan 0.000 0.443 53 P HA 0.099 nan 4.420 nan 0.000 0.268 53 P C 0.647 177.958 177.300 0.018 0.000 1.205 53 P CA 0.082 63.187 63.100 0.007 0.000 0.771 53 P CB 0.631 32.336 31.700 0.008 0.000 0.858 54 E N 1.351 121.561 120.200 0.017 0.000 2.086 54 E HA -0.289 4.061 4.350 -0.000 0.000 0.200 54 E C 1.830 178.449 176.600 0.032 0.000 1.012 54 E CA 2.254 58.665 56.400 0.019 0.000 0.812 54 E CB -1.431 28.277 29.700 0.013 0.000 0.743 54 E HN 0.480 nan 8.360 nan 0.000 0.453 55 E N -0.111 120.124 120.200 0.059 0.000 2.274 55 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 55 E C 1.247 177.917 176.600 0.117 0.000 0.996 55 E CA 0.912 57.376 56.400 0.107 0.000 0.840 55 E CB 0.036 29.887 29.700 0.253 0.000 0.772 55 E HN 0.847 nan 8.360 nan 0.000 0.491 56 E N 0.153 120.397 120.200 0.073 0.000 2.499 56 E HA 0.056 4.406 4.350 -0.000 0.000 0.207 56 E C 0.231 176.852 176.600 0.035 0.000 1.034 56 E CA 0.113 56.546 56.400 0.055 0.000 1.098 56 E CB 0.559 30.277 29.700 0.031 0.000 1.148 56 E HN 0.285 nan 8.360 nan 0.000 0.447 57 T N -0.974 113.600 114.554 0.033 0.000 3.285 57 T HA 0.061 4.411 4.350 -0.000 0.000 0.232 57 T C 0.664 175.379 174.700 0.025 0.000 0.973 57 T CA -0.659 61.456 62.100 0.026 0.000 1.023 57 T CB -0.493 68.389 68.868 0.022 0.000 1.158 57 T HN 0.057 nan 8.240 nan 0.000 0.590 58 T N -0.581 113.989 114.554 0.027 0.000 2.868 58 T HA 0.409 4.759 4.350 -0.000 0.000 0.292 58 T C 1.581 176.296 174.700 0.024 0.000 1.028 58 T CA -0.956 61.159 62.100 0.025 0.000 1.059 58 T CB 0.764 69.649 68.868 0.028 0.000 0.991 58 T HN 0.221 nan 8.240 nan 0.000 0.531 59 L N 1.022 122.259 121.223 0.023 0.000 2.013 59 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 59 L C 2.943 179.829 176.870 0.027 0.000 1.073 59 L CA 1.985 56.840 54.840 0.026 0.000 0.753 59 L CB -0.823 41.250 42.059 0.024 0.000 0.890 59 L HN 0.774 nan 8.230 nan 0.000 0.432 60 N N 0.262 118.977 118.700 0.025 0.000 2.069 60 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 60 N C 1.620 177.144 175.510 0.022 0.000 1.031 60 N CA 1.641 54.705 53.050 0.024 0.000 0.852 60 N CB -0.103 38.397 38.487 0.020 0.000 1.018 60 N HN 0.184 nan 8.380 nan 0.000 0.423 61 N N 0.154 118.865 118.700 0.018 0.000 2.166 61 N HA -0.060 4.680 4.740 -0.000 0.000 0.186 61 N C 1.733 177.249 175.510 0.010 0.000 1.019 61 N CA 0.887 53.944 53.050 0.010 0.000 0.856 61 N CB -0.253 38.239 38.487 0.008 0.000 0.993 61 N HN 0.408 nan 8.380 nan 0.000 0.426 62 I N 0.921 121.503 120.570 0.020 0.000 2.202 62 I HA -0.206 3.963 4.170 -0.000 0.000 0.242 62 I C 2.328 178.469 176.117 0.040 0.000 1.091 62 I CA 0.896 62.212 61.300 0.028 0.000 1.368 62 I CB -0.376 37.645 38.000 0.035 0.000 1.058 62 I HN 0.033 nan 8.210 nan 0.000 0.410 63 A N 0.719 123.565 122.820 0.043 0.000 1.884 63 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 63 A C 2.551 180.173 177.584 0.065 0.000 1.197 63 A CA 2.556 54.627 52.037 0.055 0.000 0.637 63 A CB -0.938 18.091 19.000 0.048 0.000 0.827 63 A HN 0.309 nan 8.150 nan 0.000 0.450 64 R N -0.158 120.371 120.500 0.048 0.000 2.083 64 R HA -0.051 4.289 4.340 -0.000 0.000 0.237 64 R C 1.474 177.799 176.300 0.043 0.000 1.137 64 R CA 1.990 58.120 56.100 0.051 0.000 0.951 64 R CB -1.046 29.268 30.300 0.025 0.000 0.851 64 R HN 0.682 nan 8.270 nan 0.000 0.434 68 T N -0.084 114.539 114.554 0.115 0.000 2.645 68 T HA 0.738 5.088 4.350 -0.000 0.000 0.273 68 T C 0.307 175.051 174.700 0.073 0.000 0.960 68 T CA 0.522 62.678 62.100 0.093 0.000 1.051 68 T CB 1.376 70.300 68.868 0.094 0.000 1.366 68 T HN 0.750 nan 8.240 nan 0.000 0.536 69 S N 0.379 116.117 115.700 0.064 0.000 2.646 69 S HA 0.443 4.913 4.470 -0.000 0.000 0.276 69 S C 1.081 175.709 174.600 0.046 0.000 1.222 69 S CA -0.681 57.549 58.200 0.051 0.000 1.014 69 S CB 1.212 64.440 63.200 0.046 0.000 0.991 69 S HN 0.767 nan 8.310 nan 0.000 0.533 70 K N 0.554 120.977 120.400 0.038 0.000 2.089 70 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 70 K C 2.612 179.231 176.600 0.033 0.000 1.048 70 K CA 1.834 58.142 56.287 0.034 0.000 0.926 70 K CB -0.439 32.078 32.500 0.027 0.000 0.714 70 K HN 0.579 nan 8.250 nan 0.000 0.448 71 Q N 0.722 120.541 119.800 0.032 0.000 2.084 71 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 71 Q C 1.797 177.818 176.000 0.034 0.000 0.978 71 Q CA 1.705 57.526 55.803 0.030 0.000 0.844 71 Q CB -0.321 28.434 28.738 0.028 0.000 0.898 71 Q HN 0.456 nan 8.270 nan 0.000 0.426 72 N N 0.258 118.982 118.700 0.041 0.000 2.120 72 N HA -0.052 4.688 4.740 -0.000 0.000 0.188 72 N C 1.612 177.150 175.510 0.047 0.000 1.024 72 N CA 1.529 54.607 53.050 0.047 0.000 0.852 72 N CB -0.341 38.180 38.487 0.056 0.000 1.003 72 N HN 0.352 nan 8.380 nan 0.000 0.424 73 I N 1.336 121.934 120.570 0.047 0.000 2.315 73 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 73 I C 1.993 178.133 176.117 0.038 0.000 1.117 73 I CA 0.895 62.222 61.300 0.045 0.000 1.404 73 I CB -1.267 36.760 38.000 0.045 0.000 1.071 73 I HN 0.151 nan 8.210 nan 0.000 0.419 74 N N 1.574 120.294 118.700 0.033 0.000 2.104 74 N HA -0.235 4.505 4.740 -0.000 0.000 0.190 74 N C 2.092 177.618 175.510 0.027 0.000 1.024 74 N CA 2.558 55.625 53.050 0.027 0.000 0.853 74 N CB -0.143 38.358 38.487 0.023 0.000 1.008 74 N HN 0.337 nan 8.380 nan 0.000 0.424 75 R N 0.697 121.215 120.500 0.030 0.000 2.066 75 R HA 0.075 4.415 4.340 -0.000 0.000 0.232 75 R C 2.649 178.970 176.300 0.035 0.000 1.131 75 R CA 1.501 57.619 56.100 0.030 0.000 0.955 75 R CB -1.610 28.709 30.300 0.031 0.000 0.851 75 R HN 0.370 nan 8.270 nan 0.000 0.432 76 L N 0.364 121.613 121.223 0.042 0.000 2.012 76 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 76 L C 2.643 179.542 176.870 0.049 0.000 1.073 76 L CA 1.441 56.311 54.840 0.050 0.000 0.748 76 L CB -0.489 41.603 42.059 0.055 0.000 0.891 76 L HN 0.227 nan 8.230 nan 0.000 0.431 77 V N -0.172 119.767 119.914 0.042 0.000 2.490 77 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 77 V C 2.642 178.754 176.094 0.029 0.000 1.061 77 V CA 1.656 63.979 62.300 0.039 0.000 1.064 77 V CB -0.782 31.060 31.823 0.033 0.000 0.670 77 V HN 0.487 nan 8.190 nan 0.000 0.461 78 A N 0.327 123.161 122.820 0.023 0.000 1.898 78 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 78 A C 2.231 179.819 177.584 0.006 0.000 1.181 78 A CA 1.808 53.852 52.037 0.012 0.000 0.620 78 A CB -0.735 18.271 19.000 0.011 0.000 0.819 78 A HN 0.613 nan 8.150 nan 0.000 0.442 79 N N 0.387 119.098 118.700 0.017 0.000 2.120 79 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 79 N C 1.721 177.236 175.510 0.007 0.000 1.024 79 N CA 1.515 54.574 53.050 0.015 0.000 0.852 79 N CB -0.209 38.300 38.487 0.037 0.000 1.003 79 N HN 0.508 nan 8.380 nan 0.000 0.424 80 L N 0.658 121.910 121.223 0.048 0.000 2.141 80 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 80 L C 2.585 179.443 176.870 -0.019 0.000 1.094 80 L CA 0.971 55.862 54.840 0.086 0.000 0.763 80 L CB -0.424 41.724 42.059 0.148 0.000 0.908 80 L HN 0.311 nan 8.230 nan 0.000 0.437 81 E N 0.422 120.610 120.200 -0.019 0.000 2.046 81 E HA -0.230 4.120 4.350 -0.000 0.000 0.190 81 E C 2.438 178.989 176.600 -0.081 0.000 0.982 81 E CA 1.230 57.608 56.400 -0.036 0.000 0.800 81 E CB 0.184 29.875 29.700 -0.015 0.000 0.756 81 E HN 0.132 nan 8.360 nan 0.000 0.449 82 K N 0.884 121.237 120.400 -0.079 0.000 2.074 82 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 82 K C 1.673 178.174 176.600 -0.166 0.000 1.048 82 K CA 1.794 58.025 56.287 -0.094 0.000 0.926 82 K CB -0.821 31.640 32.500 -0.067 0.000 0.713 82 K HN 0.337 nan 8.250 nan 0.000 0.444 83 N N -0.308 118.226 118.700 -0.277 0.000 2.520 83 N HA -0.030 4.710 4.740 -0.000 0.000 0.185 83 N C 1.311 176.452 175.510 -0.615 0.000 1.068 83 N CA 1.227 53.953 53.050 -0.541 0.000 0.911 83 N CB 0.061 37.978 38.487 -0.950 0.000 0.961 83 N HN 0.672 nan 8.380 nan 0.000 0.446 84 G N 0.134 108.721 108.800 -0.354 0.000 2.143 84 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.249 84 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.249 84 G C 0.419 175.281 174.900 -0.064 0.000 0.981 84 G CA 0.279 45.269 45.100 -0.185 0.000 0.665 84 G HN 0.341 nan 8.290 nan 0.000 0.528 85 Y N -0.290 120.010 120.300 -0.002 0.000 2.475 85 Y HA 0.403 4.953 4.550 0.000 0.000 0.289 85 Y C 1.680 177.575 175.900 -0.007 0.000 1.121 85 Y CA 0.268 58.365 58.100 -0.005 0.000 1.257 85 Y CB -0.094 38.361 38.460 -0.007 0.000 1.026 85 Y HN 0.775 nan 8.280 nan 0.000 0.555 86 V N -3.061 116.924 119.914 0.120 0.000 3.007 86 V HA 0.591 4.711 4.120 -0.000 0.000 0.311 86 V C -1.199 174.914 176.094 0.032 0.000 1.120 86 V CA -1.213 61.128 62.300 0.068 0.000 0.980 86 V CB 2.683 34.544 31.823 0.063 0.000 1.033 86 V HN -0.218 nan 8.190 nan 0.000 0.429 87 D N 1.969 122.383 120.400 0.023 0.000 2.163 87 D HA 0.659 5.299 4.640 -0.000 0.000 0.248 87 D C -0.610 175.695 176.300 0.008 0.000 1.035 87 D CA -0.103 53.903 54.000 0.010 0.000 0.872 87 D CB 2.194 42.998 40.800 0.006 0.000 1.183 87 D HN 0.564 nan 8.370 nan 0.000 0.445 88 V N 3.720 123.636 119.914 0.003 0.000 2.417 88 V HA 0.501 4.621 4.120 -0.000 0.000 0.291 88 V C 0.350 176.442 176.094 -0.003 0.000 1.024 88 V CA -0.688 61.614 62.300 0.002 0.000 0.861 88 V CB 1.255 33.080 31.823 0.004 0.000 0.985 88 V HN 0.416 nan 8.190 nan 0.000 0.436 89 I N 2.608 123.174 120.570 -0.007 0.000 3.074 89 I HA 0.748 4.918 4.170 -0.000 0.000 0.310 89 I C -2.918 173.188 176.117 -0.018 0.000 1.153 89 I CA -2.964 58.328 61.300 -0.013 0.000 0.993 89 I CB 2.586 40.576 38.000 -0.016 0.000 1.237 89 I HN 0.320 nan 8.210 nan 0.000 0.443 90 P HA 0.043 nan 4.420 nan 0.000 0.268 90 P C -0.319 176.952 177.300 -0.049 0.000 1.205 90 P CA 0.096 63.179 63.100 -0.030 0.000 0.771 90 P CB 0.633 32.315 31.700 -0.030 0.000 0.858 91 S N 3.801 119.472 115.700 -0.048 0.000 2.531 91 S HA 0.162 4.632 4.470 -0.000 0.000 0.279 91 S C -1.164 173.351 174.600 -0.142 0.000 1.305 91 S CA -1.071 57.080 58.200 -0.082 0.000 1.058 91 S CB -0.182 62.997 63.200 -0.034 0.000 0.899 91 S HN 0.310 nan 8.310 nan 0.000 0.493 92 P HA -0.007 nan 4.420 nan 0.000 0.229 92 P C 0.452 177.558 177.300 -0.323 0.000 1.160 92 P CA 0.922 63.816 63.100 -0.343 0.000 0.777 92 P CB 0.003 31.426 31.700 -0.462 0.000 0.814 93 H N -1.246 117.824 119.070 -0.000 0.000 2.654 93 H HA 0.237 4.793 4.556 -0.000 0.000 0.264 93 H C -0.038 175.290 175.328 -0.000 0.000 0.954 93 H CA 0.292 56.340 56.048 -0.001 0.000 1.199 93 H CB 0.513 30.274 29.762 -0.001 0.000 1.446 93 H HN 0.212 nan 8.280 nan 0.000 0.516 94 D N -0.281 120.161 120.400 0.070 0.000 2.890 94 D HA 0.261 4.901 4.640 -0.000 0.000 0.233 94 D C 1.003 177.311 176.300 0.014 0.000 1.306 94 D CA -0.102 53.925 54.000 0.044 0.000 0.929 94 D CB 1.192 42.022 40.800 0.050 0.000 1.512 94 D HN 0.053 nan 8.370 nan 0.000 0.568 95 K N 2.331 122.737 120.400 0.009 0.000 2.147 95 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 95 K C 2.093 178.694 176.600 0.002 0.000 1.049 95 K CA 2.249 58.536 56.287 0.001 0.000 0.936 95 K CB -0.968 31.533 32.500 0.002 0.000 0.722 95 K HN 0.542 nan 8.250 nan 0.000 0.446 96 R N 0.447 120.951 120.500 0.007 0.000 2.090 96 R HA 0.538 4.878 4.340 -0.000 0.000 0.228 96 R C 1.997 178.302 176.300 0.008 0.000 1.110 96 R CA 1.110 57.215 56.100 0.008 0.000 0.973 96 R CB -1.212 29.094 30.300 0.010 0.000 0.869 96 R HN 0.874 nan 8.270 nan 0.000 0.440 97 A N 0.604 123.431 122.820 0.011 0.000 2.313 97 A HA 0.639 4.959 4.320 -0.000 0.000 0.261 97 A C 0.608 178.194 177.584 0.004 0.000 1.090 97 A CA -0.058 51.987 52.037 0.012 0.000 0.807 97 A CB 0.039 19.053 19.000 0.022 0.000 1.055 97 A HN 0.901 nan 8.150 nan 0.000 0.492 98 I N -1.618 118.955 120.570 0.006 0.000 2.982 98 I HA 0.573 4.743 4.170 -0.000 0.000 0.312 98 I C -0.351 175.767 176.117 0.001 0.000 1.041 98 I CA -0.948 60.352 61.300 0.000 0.000 1.053 98 I CB 1.924 39.926 38.000 0.004 0.000 1.248 98 I HN 0.665 nan 8.210 nan 0.000 0.471 99 N N 1.181 119.877 118.700 -0.006 0.000 2.362 99 N HA 0.686 5.426 4.740 -0.000 0.000 0.299 99 N C -1.550 173.963 175.510 0.004 0.000 1.170 99 N CA -0.890 52.159 53.050 -0.001 0.000 0.825 99 N CB 2.798 41.278 38.487 -0.012 0.000 1.299 99 N HN 0.350 nan 8.380 nan 0.000 0.502 100 V N 0.762 120.682 119.914 0.010 0.000 2.483 100 V HA 0.590 4.710 4.120 -0.000 0.000 0.297 100 V C -0.039 176.063 176.094 0.013 0.000 1.027 100 V CA -0.835 61.473 62.300 0.014 0.000 0.855 100 V CB 0.946 32.781 31.823 0.020 0.000 0.995 100 V HN 0.738 nan 8.190 nan 0.000 0.424 101 K N 3.257 123.664 120.400 0.012 0.000 2.206 101 K HA 0.804 5.124 4.320 -0.000 0.000 0.264 101 K C -0.634 175.977 176.600 0.019 0.000 0.967 101 K CA -0.559 55.735 56.287 0.012 0.000 0.844 101 K CB 1.751 34.255 32.500 0.007 0.000 1.099 101 K HN 0.550 nan 8.250 nan 0.000 0.441 102 V N 3.277 123.201 119.914 0.017 0.000 2.530 102 V HA 0.293 4.413 4.120 -0.000 0.000 0.282 102 V C 1.267 177.377 176.094 0.026 0.000 1.048 102 V CA -0.172 62.142 62.300 0.023 0.000 0.997 102 V CB 0.869 32.695 31.823 0.005 0.000 0.987 102 V HN 1.059 nan 8.190 nan 0.000 0.477 103 T N 0.467 115.048 114.554 0.045 0.000 2.788 103 T HA 0.074 4.424 4.350 -0.000 0.000 0.280 103 T C 0.958 175.680 174.700 0.038 0.000 0.984 103 T CA 0.056 62.181 62.100 0.041 0.000 0.972 103 T CB 0.998 69.899 68.868 0.055 0.000 1.039 103 T HN 0.531 nan 8.240 nan 0.000 0.530 104 D N -0.008 120.411 120.400 0.032 0.000 2.144 104 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 104 D C 2.060 178.384 176.300 0.040 0.000 0.984 104 D CA 1.101 55.118 54.000 0.027 0.000 0.834 104 D CB -0.407 40.406 40.800 0.021 0.000 0.955 104 D HN 0.556 nan 8.370 nan 0.000 0.465 105 L N 0.883 122.144 121.223 0.063 0.000 2.141 105 L HA 0.127 4.467 4.340 -0.000 0.000 0.209 105 L C 2.451 179.392 176.870 0.118 0.000 1.094 105 L CA 2.094 56.993 54.840 0.098 0.000 0.763 105 L CB -1.062 41.072 42.059 0.125 0.000 0.908 105 L HN 0.159 nan 8.230 nan 0.000 0.437 106 G N -0.696 108.177 108.800 0.121 0.000 2.402 106 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 106 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 106 G C 1.671 176.547 174.900 -0.039 0.000 1.162 106 G CA 0.709 45.836 45.100 0.046 0.000 0.777 106 G HN 0.412 nan 8.290 nan 0.000 0.539 107 K N 0.391 120.785 120.400 -0.010 0.000 2.097 107 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 107 K C 2.548 179.137 176.600 -0.019 0.000 1.049 107 K CA 1.174 57.449 56.287 -0.021 0.000 0.933 107 K CB -0.094 32.401 32.500 -0.008 0.000 0.717 107 K HN 0.209 nan 8.250 nan 0.000 0.442 108 K N 0.659 121.057 120.400 -0.004 0.000 2.025 108 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 108 K C 1.160 177.753 176.600 -0.010 0.000 1.049 108 K CA 0.659 56.948 56.287 0.003 0.000 0.933 108 K CB -0.159 32.352 32.500 0.018 0.000 0.714 108 K HN -0.100 nan 8.250 nan 0.000 0.438 112 T N 0.176 114.755 114.554 0.043 0.000 2.708 112 T HA -0.211 4.139 4.350 -0.000 0.000 0.266 112 T C 1.743 176.493 174.700 0.083 0.000 1.037 112 T CA 2.343 64.474 62.100 0.051 0.000 1.146 112 T CB -0.353 68.535 68.868 0.034 0.000 0.865 112 T HN 0.570 nan 8.240 nan 0.000 0.435 113 C N 1.271 120.623 119.300 0.086 0.000 2.440 113 C HA 0.007 4.467 4.460 -0.000 0.000 0.278 113 C C 3.229 178.317 174.990 0.164 0.000 1.295 113 C CA 0.470 59.552 59.018 0.107 0.000 1.738 113 C CB -1.226 26.462 27.740 -0.086 0.000 1.987 113 C HN 0.510 nan 8.230 nan 0.000 0.492 114 S N 0.487 116.318 115.700 0.219 0.000 2.382 114 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 114 S C 2.016 176.714 174.600 0.162 0.000 1.027 114 S CA 1.592 59.933 58.200 0.235 0.000 0.991 114 S CB -0.317 62.996 63.200 0.189 0.000 0.823 114 S HN 0.596 nan 8.310 nan 0.000 0.469 115 R N 1.507 122.082 120.500 0.125 0.000 2.073 115 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 115 R C 2.195 178.566 176.300 0.119 0.000 1.134 115 R CA 2.280 58.441 56.100 0.101 0.000 0.952 115 R CB -1.388 28.958 30.300 0.076 0.000 0.850 115 R HN 0.292 nan 8.270 nan 0.000 0.433 116 T N -0.303 114.329 114.554 0.131 0.000 2.720 116 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 116 T C 1.755 176.536 174.700 0.134 0.000 1.037 116 T CA 1.470 63.647 62.100 0.129 0.000 1.144 116 T CB -0.892 68.051 68.868 0.126 0.000 0.864 116 T HN 0.585 nan 8.240 nan 0.000 0.444 117 G N 1.602 110.519 108.800 0.195 0.000 2.505 117 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 117 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 117 G C 1.502 176.500 174.900 0.163 0.000 1.145 117 G CA 0.848 46.070 45.100 0.204 0.000 0.761 117 G HN 0.525 nan 8.290 nan 0.000 0.571 118 I N 0.886 121.545 120.570 0.148 0.000 2.286 118 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 118 I C 2.423 178.690 176.117 0.251 0.000 1.115 118 I CA 0.935 62.326 61.300 0.152 0.000 1.392 118 I CB -0.240 37.818 38.000 0.096 0.000 1.065 118 I HN 0.088 nan 8.210 nan 0.000 0.418 119 N N 0.564 119.392 118.700 0.215 0.000 2.216 119 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 119 N C 0.818 176.452 175.510 0.207 0.000 1.017 119 N CA 0.565 53.748 53.050 0.221 0.000 0.861 119 N CB -0.372 38.243 38.487 0.214 0.000 0.986 119 N HN 0.115 nan 8.380 nan 0.000 0.428 123 D N 0.548 120.924 120.400 -0.040 0.000 2.103 123 D HA -0.011 4.629 4.640 -0.000 0.000 0.199 123 D C 1.953 178.237 176.300 -0.025 0.000 0.978 123 D CA 1.845 55.846 54.000 0.001 0.000 0.829 123 D CB -0.151 40.684 40.800 0.060 0.000 0.981 123 D HN 0.199 nan 8.370 nan 0.000 0.464 124 V N 0.183 119.871 119.914 -0.377 0.000 2.407 124 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 124 V C 1.346 177.035 176.094 -0.674 0.000 1.055 124 V CA 1.260 63.150 62.300 -0.684 0.000 1.049 124 V CB -0.377 30.672 31.823 -1.290 0.000 0.662 124 V HN 0.112 nan 8.190 nan 0.000 0.455 125 F N -0.169 119.658 119.950 -0.206 0.000 2.639 125 F HA 0.205 4.732 4.527 -0.000 0.000 0.302 125 F C 2.100 177.897 175.800 -0.005 0.000 1.097 125 F CA -0.366 57.514 58.000 -0.201 0.000 1.294 125 F CB -0.687 38.125 39.000 -0.315 0.000 1.027 125 F HN 0.345 nan 8.300 nan 0.000 0.550 126 H N -0.260 118.865 119.070 0.092 0.000 2.456 126 H HA -0.071 4.485 4.556 -0.000 0.000 0.296 126 H C 0.961 176.350 175.328 0.101 0.000 1.079 126 H CA 1.743 57.821 56.048 0.050 0.000 1.322 126 H CB -0.234 29.518 29.762 -0.017 0.000 1.388 126 H HN 0.377 nan 8.280 nan 0.000 0.538 127 E N -0.017 119.949 120.200 -0.389 0.000 2.481 127 E HA 0.055 4.404 4.350 -0.000 0.000 0.195 127 E C -0.455 176.113 176.600 -0.054 0.000 1.047 127 E CA -0.244 56.017 56.400 -0.232 0.000 0.867 127 E CB 0.134 29.629 29.700 -0.342 0.000 0.858 127 E HN 0.248 nan 8.360 nan 0.000 0.513 128 F N 1.525 121.439 119.950 -0.060 0.000 2.396 128 F HA 0.074 4.601 4.527 -0.000 0.000 0.343 128 F C 1.228 177.022 175.800 -0.011 0.000 1.104 128 F CA -0.715 57.281 58.000 -0.006 0.000 1.161 128 F CB 0.937 39.971 39.000 0.057 0.000 1.146 128 F HN -0.216 nan 8.300 nan 0.000 0.522 129 T N -0.432 114.186 114.554 0.106 0.000 2.828 129 T HA 0.152 4.502 4.350 -0.000 0.000 0.290 129 T C 1.315 176.078 174.700 0.106 0.000 1.019 129 T CA -0.756 61.392 62.100 0.079 0.000 1.031 129 T CB 0.997 69.884 68.868 0.032 0.000 1.001 129 T HN 0.753 nan 8.240 nan 0.000 0.531 130 K N 0.300 120.741 120.400 0.067 0.000 2.103 130 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 130 K C 1.793 178.431 176.600 0.063 0.000 1.048 130 K CA 2.074 58.391 56.287 0.051 0.000 0.930 130 K CB -0.419 32.104 32.500 0.040 0.000 0.716 130 K HN 0.804 nan 8.250 nan 0.000 0.444 131 D N 0.168 120.605 120.400 0.062 0.000 2.144 131 D HA -0.136 4.503 4.640 -0.000 0.000 0.200 131 D C 1.473 177.824 176.300 0.085 0.000 0.978 131 D CA 1.300 55.337 54.000 0.062 0.000 0.833 131 D CB 0.209 41.034 40.800 0.041 0.000 0.961 131 D HN 0.322 nan 8.370 nan 0.000 0.470 132 E N -0.332 119.930 120.200 0.103 0.000 2.077 132 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 132 E C 2.287 179.049 176.600 0.271 0.000 0.989 132 E CA 0.565 57.058 56.400 0.155 0.000 0.800 132 E CB -0.032 29.718 29.700 0.083 0.000 0.746 132 E HN 0.364 nan 8.360 nan 0.000 0.452 133 L N 0.959 122.325 121.223 0.238 0.000 2.017 133 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 133 L C 2.354 179.289 176.870 0.109 0.000 1.073 133 L CA 1.324 56.202 54.840 0.064 0.000 0.745 133 L CB -0.338 41.635 42.059 -0.144 0.000 0.894 133 L HN 0.130 nan 8.230 nan 0.000 0.432 134 E N -0.668 119.613 120.200 0.135 0.000 2.110 134 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 134 E C 2.082 178.783 176.600 0.168 0.000 0.988 134 E CA 1.737 58.254 56.400 0.195 0.000 0.804 134 E CB -0.077 29.706 29.700 0.137 0.000 0.745 134 E HN 0.486 nan 8.360 nan 0.000 0.458 135 T N 1.493 116.127 114.554 0.133 0.000 2.770 135 T HA -0.123 4.227 4.350 -0.000 0.000 0.263 135 T C 1.838 176.619 174.700 0.135 0.000 1.039 135 T CA 0.747 62.911 62.100 0.107 0.000 1.142 135 T CB -0.215 68.706 68.868 0.088 0.000 0.868 135 T HN 0.044 nan 8.240 nan 0.000 0.435 136 L N 0.280 121.612 121.223 0.182 0.000 1.994 136 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 136 L C 2.140 179.141 176.870 0.218 0.000 1.071 136 L CA 1.689 56.645 54.840 0.194 0.000 0.745 136 L CB -0.970 41.233 42.059 0.239 0.000 0.892 136 L HN 0.369 nan 8.230 nan 0.000 0.431 137 W N 0.201 121.496 121.300 -0.008 0.000 2.318 137 W HA -0.291 4.369 4.660 -0.000 0.000 0.313 137 W C 3.009 179.531 176.519 0.004 0.000 1.221 137 W CA 2.278 59.610 57.345 -0.022 0.000 1.266 137 W CB -1.236 28.191 29.460 -0.055 0.000 1.150 137 W HN 0.404 nan 8.180 nan 0.000 0.496 138 S N -0.204 115.513 115.700 0.028 0.000 2.370 138 S HA -0.204 4.266 4.470 -0.000 0.000 0.226 138 S C 2.118 176.698 174.600 -0.034 0.000 1.033 138 S CA 1.848 59.975 58.200 -0.121 0.000 1.011 138 S CB -0.534 62.623 63.200 -0.072 0.000 0.852 138 S HN 0.289 nan 8.310 nan 0.000 0.457 139 L N 0.778 122.026 121.223 0.042 0.000 2.156 139 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 139 L C 2.400 179.319 176.870 0.081 0.000 1.095 139 L CA 0.738 55.613 54.840 0.058 0.000 0.770 139 L CB -0.446 41.655 42.059 0.070 0.000 0.914 139 L HN 0.332 nan 8.230 nan 0.000 0.439 140 L N -0.390 120.899 121.223 0.111 0.000 2.093 140 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 140 L C 2.596 179.561 176.870 0.158 0.000 1.085 140 L CA 1.309 56.236 54.840 0.145 0.000 0.755 140 L CB -0.453 41.719 42.059 0.189 0.000 0.904 140 L HN 0.205 nan 8.230 nan 0.000 0.435 141 K N 0.077 120.522 120.400 0.075 0.000 2.097 141 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 141 K C 1.276 177.930 176.600 0.089 0.000 1.049 141 K CA 0.750 57.053 56.287 0.026 0.000 0.933 141 K CB -0.027 32.367 32.500 -0.178 0.000 0.717 141 K HN 0.165 nan 8.250 nan 0.000 0.442 145 R N 1.908 122.589 120.500 0.302 0.000 2.391 145 R HA 0.124 4.464 4.340 -0.000 0.000 0.249 145 R C 1.289 177.614 176.300 0.042 0.000 0.957 145 R CA 0.553 56.742 56.100 0.149 0.000 1.093 145 R CB -1.165 29.209 30.300 0.123 0.000 1.156 145 R HN 0.433 nan 8.270 nan 0.000 0.526 146 F N 2.137 122.106 119.950 0.032 0.000 2.192 146 F HA -0.197 4.330 4.527 -0.000 0.000 0.301 146 F C 1.285 177.090 175.800 0.009 0.000 1.079 146 F CA 1.321 59.332 58.000 0.018 0.000 1.303 146 F CB -0.478 38.530 39.000 0.013 0.000 1.024 146 F HN 0.139 nan 8.300 nan 0.000 0.494 147 N N 0.030 118.081 118.700 -1.082 0.000 2.276 147 N HA 0.204 4.944 4.740 -0.000 0.000 0.212 147 N C 1.433 176.751 175.510 -0.320 0.000 1.127 147 N CA 0.504 53.105 53.050 -0.749 0.000 0.834 147 N CB 0.072 37.967 38.487 -0.987 0.000 1.014 147 N HN 0.596 nan 8.380 nan 0.000 0.491 148 G N -1.091 107.591 108.800 -0.198 0.000 2.199 148 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 148 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 148 G C -0.560 174.303 174.900 -0.061 0.000 0.982 148 G CA 0.232 45.276 45.100 -0.094 0.000 0.632 148 G HN 0.388 nan 8.290 nan 0.000 0.529 149 E N 1.176 121.333 120.200 -0.071 0.000 2.081 149 E HA 0.512 4.862 4.350 -0.000 0.000 0.276 149 E C 0.193 176.862 176.600 0.115 0.000 0.950 149 E CA -0.433 55.970 56.400 0.004 0.000 0.776 149 E CB 1.468 31.161 29.700 -0.010 0.000 1.094 149 E HN 0.652 nan 8.360 nan 0.000 0.402 150 E N 1.351 121.608 120.200 0.096 0.000 2.371 150 E HA 0.126 4.476 4.350 -0.000 0.000 0.257 150 E C 0.307 176.941 176.600 0.057 0.000 1.134 150 E CA -0.459 56.003 56.400 0.103 0.000 0.919 150 E CB 0.788 30.492 29.700 0.008 0.000 1.025 150 E HN 0.416 nan 8.360 nan 0.000 0.438 151 Q N 1.455 121.126 119.800 -0.214 0.000 2.364 151 Q HA -0.064 4.276 4.340 -0.000 0.000 0.267 151 Q C -0.870 174.964 176.000 -0.277 0.000 0.999 151 Q CA 0.130 55.547 55.803 -0.643 0.000 0.886 151 Q CB 0.651 28.879 28.738 -0.851 0.000 1.243 151 Q HN 0.330 nan 8.270 nan 0.000 0.415 152 D N 3.247 123.504 120.400 -0.238 0.000 2.493 152 D HA 0.347 4.987 4.640 -0.000 0.000 0.235 152 D C -0.382 175.755 176.300 -0.271 0.000 1.117 152 D CA -0.129 53.763 54.000 -0.180 0.000 0.930 152 D CB 0.180 40.905 40.800 -0.125 0.000 1.010 152 D HN 0.645 nan 8.370 nan 0.000 0.514 153 G N 0.697 109.368 108.800 -0.215 0.000 2.583 153 G HA2 0.326 4.286 3.960 -0.000 0.000 0.280 153 G HA3 0.326 4.286 3.960 -0.000 0.000 0.280 153 G C -0.038 174.678 174.900 -0.306 0.000 1.376 153 G CA -0.553 44.448 45.100 -0.165 0.000 1.043 153 G HN 0.339 nan 8.290 nan 0.000 0.538 154 F N -0.261 119.674 119.950 -0.025 0.000 2.837 154 F HA 0.317 4.844 4.527 -0.000 0.000 0.298 154 F C 1.744 177.582 175.800 0.063 0.000 1.161 154 F CA -0.248 57.720 58.000 -0.053 0.000 1.353 154 F CB 0.687 39.548 39.000 -0.232 0.000 0.951 154 F HN 0.439 nan 8.300 nan 0.000 0.508 155 E N 0.346 120.668 120.200 0.204 0.000 2.371 155 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 155 E C 2.143 178.828 176.600 0.142 0.000 1.012 155 E CA 0.756 57.277 56.400 0.201 0.000 0.860 155 E CB 0.056 29.888 29.700 0.220 0.000 0.811 155 E HN 0.631 nan 8.360 nan 0.000 0.502 156 E N 1.783 122.056 120.200 0.122 0.000 2.463 156 E HA -0.195 4.155 4.350 -0.000 0.000 0.201 156 E C 1.244 177.899 176.600 0.092 0.000 1.045 156 E CA 1.162 57.615 56.400 0.089 0.000 0.872 156 E CB -0.690 29.050 29.700 0.065 0.000 0.797 156 E HN 0.162 nan 8.360 nan 0.000 0.538 157 D N 0.045 120.533 120.400 0.147 0.000 2.221 157 D HA -0.083 4.557 4.640 -0.000 0.000 0.204 157 D C 2.178 178.509 176.300 0.052 0.000 0.982 157 D CA 1.323 55.388 54.000 0.109 0.000 0.857 157 D CB -0.249 40.641 40.800 0.150 0.000 0.934 157 D HN 0.554 nan 8.370 nan 0.000 0.475 158 A N 0.783 123.636 122.820 0.055 0.000 1.841 158 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 158 A C 1.699 179.297 177.584 0.023 0.000 1.195 158 A CA 1.643 53.701 52.037 0.035 0.000 0.611 158 A CB -1.260 17.772 19.000 0.053 0.000 0.835 158 A HN 0.381 nan 8.150 nan 0.000 0.443 166 I N 5.235 125.802 120.570 -0.006 0.000 2.276 166 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 166 I C 0.355 176.471 176.117 -0.001 0.000 1.109 166 I CA -0.657 60.640 61.300 -0.005 0.000 1.229 166 I CB -0.078 37.919 38.000 -0.005 0.000 1.452 166 I HN 0.489 nan 8.210 nan 0.000 0.497 167 D N 5.013 125.413 120.400 0.000 0.000 2.414 167 D HA 0.015 4.655 4.640 -0.000 0.000 0.259 167 D C 1.152 177.455 176.300 0.005 0.000 1.269 167 D CA -0.443 53.558 54.000 0.003 0.000 1.028 167 D CB 0.900 41.701 40.800 0.003 0.000 1.093 167 D HN 0.087 nan 8.370 nan 0.000 0.545 168 K N -0.361 120.043 120.400 0.007 0.000 2.009 168 K HA -0.098 4.222 4.320 -0.000 0.000 0.210 168 K C 1.999 178.606 176.600 0.012 0.000 1.049 168 K CA 1.232 57.525 56.287 0.010 0.000 0.929 168 K CB -0.867 31.639 32.500 0.009 0.000 0.714 168 K HN 0.483 nan 8.250 nan 0.000 0.440 169 I N 0.901 121.478 120.570 0.011 0.000 2.118 169 I HA -0.364 3.806 4.170 -0.000 0.000 0.241 169 I C 2.353 178.479 176.117 0.015 0.000 1.070 169 I CA 1.586 62.894 61.300 0.014 0.000 1.327 169 I CB -0.372 37.636 38.000 0.013 0.000 1.034 169 I HN 0.008 nan 8.210 nan 0.000 0.405 170 K N 0.040 120.446 120.400 0.009 0.000 2.097 170 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 170 K C 2.431 179.035 176.600 0.008 0.000 1.049 170 K CA 1.337 57.627 56.287 0.005 0.000 0.933 170 K CB -0.955 31.543 32.500 -0.004 0.000 0.717 170 K HN 0.735 nan 8.250 nan 0.000 0.442 171 S N 0.968 116.675 115.700 0.011 0.000 2.382 171 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 171 S C 1.833 176.451 174.600 0.029 0.000 1.027 171 S CA 1.283 59.494 58.200 0.017 0.000 0.991 171 S CB -0.324 62.886 63.200 0.016 0.000 0.823 171 S HN 0.405 nan 8.310 nan 0.000 0.469 172 E N 2.116 122.333 120.200 0.028 0.000 2.072 172 E HA 0.125 4.475 4.350 -0.000 0.000 0.191 172 E C 2.492 179.121 176.600 0.049 0.000 0.985 172 E CA 1.210 57.631 56.400 0.036 0.000 0.801 172 E CB -1.109 28.609 29.700 0.029 0.000 0.750 172 E HN 0.666 nan 8.360 nan 0.000 0.452 173 A N 1.153 124.000 122.820 0.045 0.000 1.908 173 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 173 A C 2.369 180.005 177.584 0.087 0.000 1.181 173 A CA 1.280 53.353 52.037 0.060 0.000 0.627 173 A CB -0.732 18.291 19.000 0.038 0.000 0.818 173 A HN 0.211 nan 8.150 nan 0.000 0.445 174 L N -1.048 120.211 121.223 0.059 0.000 2.156 174 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 174 L C 2.533 179.501 176.870 0.163 0.000 1.095 174 L CA 1.288 56.179 54.840 0.084 0.000 0.770 174 L CB -0.498 41.572 42.059 0.018 0.000 0.914 174 L HN 0.454 nan 8.230 nan 0.000 0.439 175 E N 0.096 120.360 120.200 0.107 0.000 2.051 175 E HA -0.282 4.068 4.350 -0.000 0.000 0.192 175 E C 2.044 178.705 176.600 0.101 0.000 0.991 175 E CA 1.382 57.838 56.400 0.094 0.000 0.799 175 E CB -0.007 29.728 29.700 0.058 0.000 0.748 175 E HN 0.453 nan 8.360 nan 0.000 0.449 176 E N 0.493 120.756 120.200 0.104 0.000 2.077 176 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 176 E C 1.887 178.560 176.600 0.122 0.000 0.989 176 E CA 0.973 57.428 56.400 0.092 0.000 0.800 176 E CB -0.223 29.527 29.700 0.084 0.000 0.746 176 E HN 0.230 nan 8.360 nan 0.000 0.452 177 F N 1.324 121.288 119.950 0.024 0.000 2.063 177 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 177 F C 2.103 177.918 175.800 0.025 0.000 1.109 177 F CA 2.179 60.194 58.000 0.026 0.000 1.212 177 F CB -0.655 38.358 39.000 0.022 0.000 0.973 177 F HN 0.134 nan 8.300 nan 0.000 0.480 178 A N 0.151 123.005 122.820 0.056 0.000 1.930 178 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 178 A C 2.242 179.766 177.584 -0.101 0.000 1.175 178 A CA 1.709 53.709 52.037 -0.061 0.000 0.627 178 A CB -0.615 18.435 19.000 0.085 0.000 0.815 178 A HN 0.493 nan 8.150 nan 0.000 0.443 179 K N -0.586 119.787 120.400 -0.045 0.000 2.103 179 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 179 K C 2.295 178.849 176.600 -0.077 0.000 1.052 179 K CA 1.143 57.403 56.287 -0.044 0.000 0.945 179 K CB -0.165 32.327 32.500 -0.013 0.000 0.722 179 K HN 0.390 nan 8.250 nan 0.000 0.443 180 R N 0.819 121.261 120.500 -0.096 0.000 2.070 180 R HA -0.121 4.219 4.340 -0.000 0.000 0.233 180 R C 2.486 178.692 176.300 -0.157 0.000 1.137 180 R CA 1.516 57.550 56.100 -0.110 0.000 0.945 180 R CB -0.316 29.939 30.300 -0.076 0.000 0.845 180 R HN 0.135 nan 8.270 nan 0.000 0.430 181 R N 0.966 121.309 120.500 -0.262 0.000 2.103 181 R HA -0.128 4.212 4.340 -0.000 0.000 0.242 181 R C 1.197 177.444 176.300 -0.089 0.000 1.142 181 R CA 1.864 57.824 56.100 -0.234 0.000 0.960 181 R CB -0.155 29.848 30.300 -0.496 0.000 0.858 181 R HN 0.239 nan 8.270 nan 0.000 0.439 182 N N 0.683 119.325 118.700 -0.096 0.000 2.383 182 N HA 0.001 4.741 4.740 -0.000 0.000 0.192 182 N C -0.403 175.087 175.510 -0.033 0.000 1.141 182 N CA 0.123 53.150 53.050 -0.040 0.000 0.851 182 N CB 0.411 38.876 38.487 -0.036 0.000 0.976 182 N HN 0.125 nan 8.380 nan 0.000 0.465 183 R N 0.520 120.982 120.500 -0.064 0.000 3.267 183 R HA -0.102 4.238 4.340 -0.000 0.000 0.254 183 R C 1.145 177.416 176.300 -0.049 0.000 0.993 183 R CA 0.274 56.327 56.100 -0.078 0.000 0.670 183 R CB -2.511 27.742 30.300 -0.077 0.000 1.125 183 R HN 0.228 nan 8.270 nan 0.000 0.434 184 V N -1.455 118.433 119.914 -0.043 0.000 2.970 184 V HA -0.086 4.034 4.120 -0.000 0.000 0.260 184 V C 1.403 177.480 176.094 -0.029 0.000 1.100 184 V CA 1.259 63.542 62.300 -0.029 0.000 1.122 184 V CB -0.356 31.453 31.823 -0.023 0.000 0.721 184 V HN 0.487 nan 8.190 nan 0.000 0.483 185 N N 0.589 119.266 118.700 -0.038 0.000 2.538 185 N HA 0.403 5.143 4.740 -0.000 0.000 0.292 185 N C 0.479 175.965 175.510 -0.040 0.000 1.262 185 N CA 0.498 53.526 53.050 -0.036 0.000 0.976 185 N CB 1.247 39.711 38.487 -0.038 0.000 1.161 185 N HN 0.764 nan 8.380 nan 0.000 0.598 186 K N -1.597 118.782 120.400 -0.035 0.000 3.299 186 K HA -0.164 4.156 4.320 -0.000 0.000 0.284 186 K C 0.397 176.985 176.600 -0.019 0.000 1.235 186 K CA 1.015 57.286 56.287 -0.027 0.000 0.833 186 K CB -3.089 29.395 32.500 -0.028 0.000 1.330 186 K HN 0.776 nan 8.250 nan 0.000 0.510 187 N N 0.975 119.664 118.700 -0.019 0.000 2.244 187 N HA 0.063 4.803 4.740 -0.000 0.000 0.189 187 N C 0.325 175.828 175.510 -0.012 0.000 1.047 187 N CA 1.694 54.735 53.050 -0.014 0.000 0.870 187 N CB 0.257 38.736 38.487 -0.014 0.000 1.041 187 N HN 0.974 nan 8.380 nan 0.000 0.448 188 D N 0.000 120.393 120.400 -0.012 0.000 6.856 188 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 188 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 188 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 188 D HN 0.000 nan 8.370 nan 0.000 0.683