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 3e84_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKEIKLILTD IDGVWTDGGM FYDQTGNEWK KFNTSDSAGI FWAHNKGIPV DATA SEQUENCE GILTGEKTEI VRRRAEKLKV DYLFQGVVDK LSAAEELCNE LGINLEQVAY DATA SEQUENCE IGDDLNDAKL LKRVGIAGVP ASAPFYIRRL STIFLEKRGG EGVFREFVEK DATA SEQUENCE VLGINLEDFI AVIQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 K N 1.143 121.535 120.400 -0.013 0.000 2.469 2 K HA 0.044 4.363 4.320 -0.002 0.000 0.274 2 K C 0.241 176.836 176.600 -0.009 0.000 0.983 2 K CA 0.092 56.376 56.287 -0.004 0.000 0.974 2 K CB 0.550 33.054 32.500 0.007 0.000 0.913 2 K HN 0.510 nan 8.250 nan 0.000 0.493 3 E N 2.859 123.058 120.200 -0.002 0.000 2.415 3 E HA -0.037 4.312 4.350 -0.002 0.000 0.260 3 E C -0.642 175.962 176.600 0.007 0.000 1.016 3 E CA -0.166 56.234 56.400 -0.000 0.000 0.924 3 E CB 0.432 30.135 29.700 0.005 0.000 0.961 3 E HN 0.236 nan 8.360 nan 0.000 0.459 4 I N 5.366 125.939 120.570 0.005 0.000 2.404 4 I HA 0.150 4.318 4.170 -0.002 0.000 0.293 4 I C 0.771 176.909 176.117 0.035 0.000 0.992 4 I CA -0.462 60.849 61.300 0.018 0.000 1.149 4 I CB 1.543 39.542 38.000 -0.002 0.000 1.315 4 I HN 0.525 nan 8.210 nan 0.000 0.446 5 K N 4.371 124.802 120.400 0.051 0.000 2.355 5 K HA 0.340 4.658 4.320 -0.002 0.000 0.198 5 K C -0.452 176.205 176.600 0.095 0.000 1.039 5 K CA 0.014 56.338 56.287 0.063 0.000 1.075 5 K CB 0.906 33.436 32.500 0.051 0.000 0.870 5 K HN 0.453 nan 8.250 nan 0.000 0.540 6 L N 0.407 121.697 121.223 0.111 0.000 2.611 6 L HA 0.442 4.781 4.340 -0.002 0.000 0.260 6 L C -1.816 175.168 176.870 0.191 0.000 0.924 6 L CA -0.442 54.492 54.840 0.157 0.000 0.901 6 L CB 1.577 43.711 42.059 0.124 0.000 1.369 6 L HN -0.083 nan 8.230 nan 0.000 0.415 7 I N 5.501 126.224 120.570 0.255 0.000 2.378 7 I HA 0.512 4.681 4.170 -0.002 0.000 0.291 7 I C -0.725 175.646 176.117 0.425 0.000 0.992 7 I CA -0.384 61.119 61.300 0.337 0.000 1.154 7 I CB 1.510 39.705 38.000 0.325 0.000 1.315 7 I HN 0.458 nan 8.210 nan 0.000 0.448 8 L N 5.072 126.585 121.223 0.483 0.000 2.333 8 L HA 0.725 5.064 4.340 -0.002 0.000 0.269 8 L C -0.210 177.010 176.870 0.583 0.000 1.010 8 L CA -0.520 54.625 54.840 0.507 0.000 0.818 8 L CB 2.303 44.626 42.059 0.441 0.000 1.306 8 L HN 0.487 nan 8.230 nan 0.000 0.430 9 T N -0.318 114.502 114.554 0.443 0.000 2.956 9 T HA 0.240 4.589 4.350 -0.002 0.000 0.312 9 T C -1.131 173.622 174.700 0.089 0.000 1.151 9 T CA -0.597 61.622 62.100 0.199 0.000 1.024 9 T CB 1.710 70.793 68.868 0.358 0.000 1.140 9 T HN 0.661 nan 8.240 nan 0.000 0.473 10 D N 2.503 122.879 120.400 -0.040 0.000 2.371 10 D HA 0.290 4.929 4.640 -0.002 0.000 0.242 10 D C 1.031 177.204 176.300 -0.213 0.000 1.218 10 D CA -0.366 53.612 54.000 -0.037 0.000 0.945 10 D CB 0.518 41.307 40.800 -0.018 0.000 1.137 10 D HN 0.343 nan 8.370 nan 0.000 0.464 11 I N -0.044 120.411 120.570 -0.191 0.000 3.578 11 I HA 0.027 4.195 4.170 -0.002 0.000 0.238 11 I C 0.202 176.327 176.117 0.014 0.000 1.080 11 I CA 0.293 61.460 61.300 -0.222 0.000 1.538 11 I CB -0.921 36.965 38.000 -0.190 0.000 1.477 11 I HN 0.392 nan 8.210 nan 0.000 0.464 12 D N 1.918 122.329 120.400 0.018 0.000 2.450 12 D HA 0.266 4.905 4.640 -0.002 0.000 0.247 12 D C 1.128 177.454 176.300 0.042 0.000 1.162 12 D CA 1.172 55.196 54.000 0.039 0.000 0.879 12 D CB 0.977 41.794 40.800 0.028 0.000 1.163 12 D HN 0.600 nan 8.370 nan 0.000 0.472 13 G N 1.235 110.067 108.800 0.053 0.000 2.176 13 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.253 13 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.253 13 G C 0.831 175.769 174.900 0.062 0.000 0.979 13 G CA 0.360 45.485 45.100 0.041 0.000 0.641 13 G HN 0.470 nan 8.290 nan 0.000 0.530 14 V N -2.051 117.938 119.914 0.125 0.000 3.001 14 V HA 0.282 4.401 4.120 -0.002 0.000 0.228 14 V C 1.951 178.258 176.094 0.354 0.000 1.204 14 V CA 1.471 63.893 62.300 0.203 0.000 1.247 14 V CB -0.539 31.413 31.823 0.215 0.000 1.093 14 V HN 0.315 nan 8.190 nan 0.000 0.504 15 W N 2.099 123.445 121.300 0.077 0.000 2.905 15 W HA 0.263 4.921 4.660 -0.003 0.000 0.251 15 W C 1.171 177.768 176.519 0.130 0.000 1.305 15 W CA 0.887 58.320 57.345 0.146 0.000 1.465 15 W CB -0.437 29.152 29.460 0.215 0.000 1.122 15 W HN 0.435 nan 8.180 nan 0.000 0.659 16 T N -3.127 111.582 114.554 0.259 0.000 2.865 16 T HA 0.234 4.582 4.350 -0.002 0.000 0.294 16 T C 0.261 175.010 174.700 0.081 0.000 1.119 16 T CA -0.442 61.723 62.100 0.109 0.000 1.007 16 T CB 2.144 71.018 68.868 0.009 0.000 1.225 16 T HN -0.047 nan 8.240 nan 0.000 0.515 17 D N -0.807 119.624 120.400 0.051 0.000 2.323 17 D HA 0.258 4.897 4.640 -0.002 0.000 0.239 17 D C 1.566 177.867 176.300 0.001 0.000 1.129 17 D CA 0.478 54.494 54.000 0.027 0.000 0.865 17 D CB -0.727 40.087 40.800 0.022 0.000 0.913 17 D HN 1.354 nan 8.370 nan 0.000 0.517 18 G N -0.886 107.916 108.800 0.004 0.000 2.195 18 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.246 18 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.246 18 G C 0.712 175.581 174.900 -0.052 0.000 0.984 18 G CA -0.070 45.021 45.100 -0.015 0.000 0.633 18 G HN 0.807 nan 8.290 nan 0.000 0.525 19 G N 0.149 108.901 108.800 -0.081 0.000 2.305 19 G HA2 0.451 4.410 3.960 -0.002 0.000 0.243 19 G HA3 0.451 4.410 3.960 -0.002 0.000 0.243 19 G C 0.057 174.862 174.900 -0.158 0.000 1.288 19 G CA 0.305 45.271 45.100 -0.224 0.000 0.901 19 G HN 0.496 nan 8.290 nan 0.000 0.516 20 M N 2.458 121.929 119.600 -0.216 0.000 2.067 20 M HA 0.297 4.776 4.480 -0.002 0.000 0.286 20 M C -1.271 175.091 176.300 0.103 0.000 0.922 20 M CA -0.308 55.037 55.300 0.075 0.000 0.937 20 M CB 1.879 34.602 32.600 0.205 0.000 1.550 20 M HN 0.363 nan 8.290 nan 0.000 0.433 21 F N 2.744 122.889 119.950 0.325 0.000 2.411 21 F HA 0.465 4.990 4.527 -0.003 0.000 0.350 21 F C -0.502 175.635 175.800 0.561 0.000 1.114 21 F CA -0.249 57.944 58.000 0.320 0.000 1.135 21 F CB 0.594 39.684 39.000 0.151 0.000 1.120 21 F HN 0.328 nan 8.300 nan 0.000 0.495 22 Y N 2.249 122.719 120.300 0.283 0.000 2.409 22 Y HA 0.301 4.850 4.550 -0.002 0.000 0.343 22 Y C 0.136 176.170 175.900 0.223 0.000 0.973 22 Y CA -1.835 56.434 58.100 0.281 0.000 1.064 22 Y CB 1.238 39.788 38.460 0.149 0.000 1.207 22 Y HN 0.583 nan 8.280 nan 0.000 0.452 23 D N 0.202 120.863 120.400 0.434 0.000 2.567 23 D HA 0.128 4.766 4.640 -0.002 0.000 0.275 23 D C 0.348 176.774 176.300 0.210 0.000 1.195 23 D CA -0.359 53.798 54.000 0.262 0.000 1.087 23 D CB 0.756 41.740 40.800 0.306 0.000 1.165 23 D HN 0.373 nan 8.370 nan 0.000 0.609 24 Q N -1.079 118.811 119.800 0.149 0.000 2.425 24 Q HA 0.022 4.361 4.340 -0.002 0.000 0.204 24 Q C 1.372 177.434 176.000 0.103 0.000 0.933 24 Q CA 0.954 56.824 55.803 0.112 0.000 0.939 24 Q CB 0.176 28.962 28.738 0.079 0.000 1.044 24 Q HN 0.763 nan 8.270 nan 0.000 0.513 25 T N -4.581 110.044 114.554 0.119 0.000 3.054 25 T HA 0.361 4.709 4.350 -0.002 0.000 0.255 25 T C 1.241 175.976 174.700 0.058 0.000 1.035 25 T CA 0.617 62.767 62.100 0.083 0.000 0.941 25 T CB 0.686 69.603 68.868 0.082 0.000 1.026 25 T HN 0.304 nan 8.240 nan 0.000 0.533 26 G N 1.314 110.153 108.800 0.064 0.000 2.176 26 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.232 26 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.232 26 G C -0.029 174.837 174.900 -0.056 0.000 0.986 26 G CA -0.097 45.007 45.100 0.006 0.000 0.643 26 G HN 0.732 nan 8.290 nan 0.000 0.522 27 N N 0.843 119.527 118.700 -0.027 0.000 2.445 27 N HA 0.576 5.314 4.740 -0.002 0.000 0.264 27 N C -0.132 175.272 175.510 -0.177 0.000 1.227 27 N CA 0.266 53.203 53.050 -0.189 0.000 0.963 27 N CB 1.143 39.480 38.487 -0.251 0.000 1.188 27 N HN 0.568 nan 8.380 nan 0.000 0.491 28 E N 0.378 120.303 120.200 -0.459 0.000 2.366 28 E HA 0.328 4.677 4.350 -0.002 0.000 0.278 28 E C -1.374 175.103 176.600 -0.206 0.000 0.923 28 E CA -0.681 55.640 56.400 -0.132 0.000 0.761 28 E CB 1.258 30.812 29.700 -0.243 0.000 1.231 28 E HN 0.462 nan 8.360 nan 0.000 0.443 29 W N 2.298 123.652 121.300 0.090 0.000 2.882 29 W HA 0.508 5.168 4.660 -0.000 0.000 0.345 29 W C -0.414 176.204 176.519 0.166 0.000 1.125 29 W CA -0.889 56.501 57.345 0.075 0.000 1.167 29 W CB 2.343 31.758 29.460 -0.074 0.000 1.431 29 W HN 0.361 nan 8.180 nan 0.000 0.543 30 K N 1.273 121.809 120.400 0.228 0.000 2.385 30 K HA 0.362 4.680 4.320 -0.002 0.000 0.248 30 K C -0.744 175.781 176.600 -0.125 0.000 0.955 30 K CA -1.091 55.221 56.287 0.042 0.000 0.816 30 K CB 3.142 35.441 32.500 -0.337 0.000 1.250 30 K HN 0.160 nan 8.250 nan 0.000 0.434 31 K N 3.015 123.361 120.400 -0.090 0.000 2.316 31 K HA 0.282 4.601 4.320 -0.002 0.000 0.267 31 K C -1.205 175.280 176.600 -0.192 0.000 1.025 31 K CA -0.358 55.882 56.287 -0.079 0.000 0.896 31 K CB 0.398 32.962 32.500 0.107 0.000 1.124 31 K HN 0.360 nan 8.250 nan 0.000 0.451 32 F N 1.564 121.601 119.950 0.146 0.000 2.380 32 F HA 0.290 4.816 4.527 -0.001 0.000 0.319 32 F C 0.997 176.842 175.800 0.075 0.000 1.113 32 F CA -0.764 57.318 58.000 0.136 0.000 1.056 32 F CB 0.764 39.852 39.000 0.147 0.000 1.289 32 F HN 0.446 nan 8.300 nan 0.000 0.515 33 N N 0.138 118.985 118.700 0.245 0.000 2.407 33 N HA 0.083 4.822 4.740 -0.002 0.000 0.277 33 N C 0.525 176.071 175.510 0.059 0.000 0.995 33 N CA -0.014 53.104 53.050 0.113 0.000 0.903 33 N CB 1.772 40.303 38.487 0.072 0.000 1.218 33 N HN 0.675 nan 8.380 nan 0.000 0.487 34 T N 1.436 116.017 114.554 0.044 0.000 2.849 34 T HA -0.148 4.201 4.350 -0.002 0.000 0.270 34 T C 1.749 176.436 174.700 -0.021 0.000 1.066 34 T CA 2.070 64.173 62.100 0.005 0.000 1.130 34 T CB -0.009 68.862 68.868 0.005 0.000 0.864 34 T HN 0.544 nan 8.240 nan 0.000 0.481 35 S N 0.452 116.148 115.700 -0.007 0.000 2.400 35 S HA -0.148 4.321 4.470 -0.002 0.000 0.232 35 S C 1.639 176.229 174.600 -0.017 0.000 1.025 35 S CA 1.614 59.810 58.200 -0.007 0.000 0.993 35 S CB -0.553 62.653 63.200 0.009 0.000 0.808 35 S HN 0.574 nan 8.310 nan 0.000 0.478 36 D N 0.643 121.005 120.400 -0.065 0.000 2.310 36 D HA 0.027 4.665 4.640 -0.002 0.000 0.212 36 D C 1.970 178.207 176.300 -0.105 0.000 0.965 36 D CA 0.438 54.372 54.000 -0.110 0.000 0.879 36 D CB -0.295 40.269 40.800 -0.393 0.000 0.921 36 D HN 0.357 nan 8.370 nan 0.000 0.510 37 S N 0.597 116.231 115.700 -0.110 0.000 2.383 37 S HA -0.171 4.297 4.470 -0.002 0.000 0.229 37 S C 2.100 176.701 174.600 0.001 0.000 1.030 37 S CA 1.042 59.197 58.200 -0.075 0.000 1.002 37 S CB -0.041 63.116 63.200 -0.072 0.000 0.829 37 S HN 0.387 nan 8.310 nan 0.000 0.467 38 A N 1.212 124.036 122.820 0.007 0.000 2.019 38 A HA 0.085 4.404 4.320 -0.002 0.000 0.219 38 A C 2.251 179.936 177.584 0.167 0.000 1.164 38 A CA 1.599 53.655 52.037 0.032 0.000 0.644 38 A CB -1.224 17.802 19.000 0.042 0.000 0.805 38 A HN 0.521 nan 8.150 nan 0.000 0.449 39 G N 0.501 109.405 108.800 0.173 0.000 2.446 39 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.217 39 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.217 39 G C 1.371 176.394 174.900 0.204 0.000 1.168 39 G CA 1.217 46.395 45.100 0.130 0.000 0.771 39 G HN 0.381 nan 8.290 nan 0.000 0.551 40 I N 0.378 121.085 120.570 0.227 0.000 2.226 40 I HA -0.072 4.097 4.170 -0.002 0.000 0.245 40 I C 2.448 178.481 176.117 -0.140 0.000 1.100 40 I CA 0.665 61.963 61.300 -0.004 0.000 1.374 40 I CB -1.430 36.516 38.000 -0.090 0.000 1.057 40 I HN 0.224 nan 8.210 nan 0.000 0.413 41 F N 0.839 120.688 119.950 -0.167 0.000 2.065 41 F HA -0.270 4.256 4.527 -0.002 0.000 0.298 41 F C 2.441 178.150 175.800 -0.152 0.000 1.112 41 F CA 1.837 59.703 58.000 -0.223 0.000 1.212 41 F CB -0.507 38.255 39.000 -0.396 0.000 0.975 41 F HN -0.028 nan 8.300 nan 0.000 0.476 42 W N 0.049 121.329 121.300 -0.033 0.000 2.388 42 W HA -0.056 4.603 4.660 -0.003 0.000 0.294 42 W C 2.608 179.048 176.519 -0.131 0.000 1.212 42 W CA 0.957 58.228 57.345 -0.123 0.000 1.271 42 W CB -0.716 28.749 29.460 0.008 0.000 1.126 42 W HN 0.110 nan 8.180 nan 0.000 0.535 43 A N -0.121 122.783 122.820 0.140 0.000 1.877 43 A HA -0.245 4.074 4.320 -0.002 0.000 0.216 43 A C 1.535 179.219 177.584 0.166 0.000 1.186 43 A CA 1.869 53.981 52.037 0.125 0.000 0.620 43 A CB -1.341 17.740 19.000 0.135 0.000 0.822 43 A HN 0.472 nan 8.150 nan 0.000 0.443 44 H N -0.975 118.085 119.070 -0.017 0.000 2.423 44 H HA -0.102 4.453 4.556 -0.002 0.000 0.297 44 H C 2.201 177.448 175.328 -0.134 0.000 1.075 44 H CA 0.754 56.763 56.048 -0.065 0.000 1.342 44 H CB 0.047 29.765 29.762 -0.073 0.000 1.395 44 H HN 0.587 nan 8.280 nan 0.000 0.530 45 N N 1.180 119.802 118.700 -0.130 0.000 2.223 45 N HA -0.138 4.601 4.740 -0.002 0.000 0.185 45 N C 1.041 176.543 175.510 -0.014 0.000 1.016 45 N CA 0.910 53.855 53.050 -0.176 0.000 0.863 45 N CB 0.185 38.473 38.487 -0.332 0.000 0.983 45 N HN 0.231 nan 8.380 nan 0.000 0.429 46 K N 0.098 120.522 120.400 0.040 0.000 2.444 46 K HA 0.104 4.423 4.320 -0.002 0.000 0.193 46 K C 0.809 177.434 176.600 0.041 0.000 1.024 46 K CA 0.511 56.825 56.287 0.046 0.000 1.077 46 K CB -0.162 32.368 32.500 0.050 0.000 0.833 46 K HN 0.362 nan 8.250 nan 0.000 0.517 47 G N 1.940 110.766 108.800 0.043 0.000 2.160 47 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.244 47 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.244 47 G C -0.101 174.841 174.900 0.069 0.000 1.022 47 G CA -0.227 44.895 45.100 0.035 0.000 0.741 47 G HN 0.169 nan 8.290 nan 0.000 0.508 48 I N 1.253 121.895 120.570 0.120 0.000 2.362 48 I HA 0.400 4.569 4.170 -0.002 0.000 0.289 48 I C -1.911 174.353 176.117 0.245 0.000 0.994 48 I CA -3.252 58.140 61.300 0.152 0.000 1.158 48 I CB 1.182 39.260 38.000 0.129 0.000 1.315 48 I HN -0.098 nan 8.210 nan 0.000 0.451 49 P HA 0.343 nan 4.420 nan 0.000 0.276 49 P C -0.618 176.903 177.300 0.368 0.000 1.244 49 P CA -0.343 62.948 63.100 0.319 0.000 0.801 49 P CB 1.571 33.478 31.700 0.345 0.000 1.006 50 V N 0.940 121.097 119.914 0.405 0.000 2.604 50 V HA 0.741 4.860 4.120 -0.002 0.000 0.305 50 V C 0.630 176.983 176.094 0.431 0.000 1.043 50 V CA -0.410 62.139 62.300 0.414 0.000 0.888 50 V CB 1.844 33.915 31.823 0.413 0.000 0.995 50 V HN 0.828 nan 8.190 nan 0.000 0.429 51 G N 3.367 112.424 108.800 0.427 0.000 2.495 51 G HA2 0.760 4.719 3.960 -0.002 0.000 0.318 51 G HA3 0.760 4.719 3.960 -0.002 0.000 0.318 51 G C -1.206 173.862 174.900 0.281 0.000 1.257 51 G CA -0.645 44.704 45.100 0.415 0.000 0.962 51 G HN 0.591 nan 8.290 nan 0.000 0.483 52 I N 1.180 121.858 120.570 0.180 0.000 2.353 52 I HA 0.347 4.516 4.170 -0.002 0.000 0.293 52 I C -0.372 175.839 176.117 0.156 0.000 0.992 52 I CA -0.472 60.849 61.300 0.035 0.000 1.268 52 I CB 1.627 39.513 38.000 -0.190 0.000 1.387 52 I HN 0.073 nan 8.210 nan 0.000 0.478 53 L N 5.996 127.303 121.223 0.139 0.000 2.319 53 L HA 0.543 4.881 4.340 -0.002 0.000 0.281 53 L C -0.249 176.669 176.870 0.080 0.000 1.005 53 L CA -0.254 54.664 54.840 0.130 0.000 0.828 53 L CB 1.779 43.879 42.059 0.069 0.000 1.227 53 L HN 0.513 nan 8.230 nan 0.000 0.415 54 T N 0.917 115.506 114.554 0.057 0.000 2.912 54 T HA 0.450 4.799 4.350 -0.002 0.000 0.299 54 T C 0.897 175.618 174.700 0.035 0.000 1.052 54 T CA -0.004 62.113 62.100 0.029 0.000 0.996 54 T CB 1.852 70.710 68.868 -0.016 0.000 1.070 54 T HN 0.680 nan 8.240 nan 0.000 0.465 55 G N 2.333 111.152 108.800 0.032 0.000 2.511 55 G HA2 0.081 4.039 3.960 -0.002 0.000 0.217 55 G HA3 0.081 4.039 3.960 -0.002 0.000 0.217 55 G C 0.534 175.450 174.900 0.027 0.000 1.133 55 G CA 0.266 45.383 45.100 0.029 0.000 0.792 55 G HN 0.627 nan 8.290 nan 0.000 0.539 56 E N -0.149 120.067 120.200 0.025 0.000 2.369 56 E HA 0.387 4.735 4.350 -0.002 0.000 0.255 56 E C -0.461 176.150 176.600 0.017 0.000 1.172 56 E CA -0.127 56.287 56.400 0.024 0.000 0.932 56 E CB 1.295 31.012 29.700 0.027 0.000 1.040 56 E HN 0.191 nan 8.360 nan 0.000 0.454 57 K N 0.683 121.090 120.400 0.011 0.000 2.687 57 K HA 0.246 4.564 4.320 -0.002 0.000 0.249 57 K C -1.517 175.078 176.600 -0.008 0.000 0.994 57 K CA -0.232 56.057 56.287 0.003 0.000 0.913 57 K CB 0.744 33.247 32.500 0.005 0.000 1.202 57 K HN 0.597 nan 8.250 nan 0.000 0.460 58 T N -0.344 114.204 114.554 -0.009 0.000 2.896 58 T HA 0.216 4.565 4.350 -0.002 0.000 0.297 58 T C 0.688 175.374 174.700 -0.023 0.000 1.108 58 T CA -0.754 61.334 62.100 -0.020 0.000 1.004 58 T CB 1.671 70.534 68.868 -0.009 0.000 1.159 58 T HN 0.472 nan 8.240 nan 0.000 0.499 59 E N 0.820 120.995 120.200 -0.041 0.000 2.150 59 E HA -0.028 4.321 4.350 -0.002 0.000 0.193 59 E C 1.596 178.183 176.600 -0.022 0.000 0.985 59 E CA 1.234 57.609 56.400 -0.042 0.000 0.814 59 E CB -0.707 28.956 29.700 -0.063 0.000 0.752 59 E HN 0.724 nan 8.360 nan 0.000 0.466 60 I N -0.367 120.199 120.570 -0.008 0.000 2.113 60 I HA -0.321 3.848 4.170 -0.002 0.000 0.242 60 I C 2.194 178.393 176.117 0.137 0.000 1.064 60 I CA 1.238 62.582 61.300 0.073 0.000 1.320 60 I CB -0.370 37.689 38.000 0.098 0.000 1.028 60 I HN 0.058 nan 8.210 nan 0.000 0.406 61 V N 0.342 120.321 119.914 0.108 0.000 2.591 61 V HA -0.166 3.953 4.120 -0.002 0.000 0.249 61 V C 2.517 178.588 176.094 -0.039 0.000 1.053 61 V CA 1.435 63.776 62.300 0.068 0.000 1.068 61 V CB -0.681 31.166 31.823 0.041 0.000 0.689 61 V HN 0.328 nan 8.190 nan 0.000 0.462 62 R N 0.035 120.515 120.500 -0.034 0.000 2.096 62 R HA -0.185 4.153 4.340 -0.002 0.000 0.240 62 R C 2.534 178.800 176.300 -0.058 0.000 1.139 62 R CA 1.789 57.857 56.100 -0.053 0.000 0.952 62 R CB -0.353 29.919 30.300 -0.047 0.000 0.854 62 R HN 0.484 nan 8.270 nan 0.000 0.436 63 R N -0.226 120.247 120.500 -0.044 0.000 2.075 63 R HA -0.113 4.226 4.340 -0.002 0.000 0.232 63 R C 2.368 178.620 176.300 -0.080 0.000 1.126 63 R CA 1.303 57.376 56.100 -0.046 0.000 0.963 63 R CB -0.252 30.035 30.300 -0.023 0.000 0.858 63 R HN 0.004 nan 8.270 nan 0.000 0.435 64 R N 1.108 121.525 120.500 -0.139 0.000 2.075 64 R HA -0.035 4.304 4.340 -0.002 0.000 0.232 64 R C 2.040 178.247 176.300 -0.156 0.000 1.126 64 R CA 1.743 57.675 56.100 -0.280 0.000 0.963 64 R CB -0.612 29.212 30.300 -0.793 0.000 0.858 64 R HN 0.238 nan 8.270 nan 0.000 0.435 65 A N 0.408 123.149 122.820 -0.131 0.000 1.933 65 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 65 A C 2.123 179.682 177.584 -0.043 0.000 1.175 65 A CA 1.756 53.747 52.037 -0.076 0.000 0.628 65 A CB -0.633 18.303 19.000 -0.107 0.000 0.814 65 A HN 0.603 nan 8.150 nan 0.000 0.444 66 E N -0.209 119.959 120.200 -0.054 0.000 2.028 66 E HA -0.264 4.085 4.350 -0.002 0.000 0.191 66 E C 2.049 178.633 176.600 -0.027 0.000 0.988 66 E CA 1.583 57.960 56.400 -0.039 0.000 0.799 66 E CB -0.133 29.542 29.700 -0.042 0.000 0.755 66 E HN 0.453 nan 8.360 nan 0.000 0.447 67 K N 0.253 120.631 120.400 -0.037 0.000 2.074 67 K HA -0.157 4.162 4.320 -0.002 0.000 0.209 67 K C 1.723 178.314 176.600 -0.015 0.000 1.048 67 K CA 1.209 57.478 56.287 -0.030 0.000 0.926 67 K CB -0.210 32.261 32.500 -0.047 0.000 0.713 67 K HN 0.137 nan 8.250 nan 0.000 0.444 68 L N 1.331 122.548 121.223 -0.009 0.000 2.591 68 L HA 0.169 4.507 4.340 -0.002 0.000 0.228 68 L C -0.097 176.804 176.870 0.051 0.000 1.133 68 L CA 0.871 55.719 54.840 0.015 0.000 0.880 68 L CB -0.510 41.566 42.059 0.028 0.000 1.033 68 L HN 0.220 nan 8.230 nan 0.000 0.450 69 K N -1.179 119.252 120.400 0.052 0.000 3.096 69 K HA -0.158 4.161 4.320 -0.002 0.000 0.266 69 K C -0.029 176.655 176.600 0.139 0.000 1.043 69 K CA 0.013 56.352 56.287 0.086 0.000 0.758 69 K CB -2.270 30.308 32.500 0.131 0.000 1.260 69 K HN 0.072 nan 8.250 nan 0.000 0.481 70 V N 1.624 121.592 119.914 0.090 0.000 2.655 70 V HA -0.076 4.042 4.120 -0.002 0.000 0.300 70 V C 1.780 177.899 176.094 0.042 0.000 1.044 70 V CA 0.325 62.691 62.300 0.110 0.000 1.095 70 V CB 1.019 32.893 31.823 0.085 0.000 0.952 70 V HN 0.300 nan 8.190 nan 0.000 0.485 71 D N 2.307 122.735 120.400 0.046 0.000 2.123 71 D HA -0.049 4.590 4.640 -0.002 0.000 0.200 71 D C -0.177 175.791 176.300 -0.554 0.000 0.976 71 D CA 1.778 55.632 54.000 -0.243 0.000 0.831 71 D CB 0.236 40.893 40.800 -0.239 0.000 0.974 71 D HN 0.603 nan 8.370 nan 0.000 0.469 72 Y N -0.447 119.881 120.300 0.047 0.000 2.477 72 Y HA 0.465 5.013 4.550 -0.002 0.000 0.347 72 Y C -0.580 175.262 175.900 -0.097 0.000 0.981 72 Y CA -1.206 56.868 58.100 -0.043 0.000 1.033 72 Y CB 2.178 40.714 38.460 0.127 0.000 1.245 72 Y HN -0.248 nan 8.280 nan 0.000 0.455 73 L N 3.978 125.102 121.223 -0.165 0.000 2.446 73 L HA 0.627 4.966 4.340 -0.002 0.000 0.268 73 L C -2.261 174.396 176.870 -0.355 0.000 0.975 73 L CA -0.710 54.033 54.840 -0.162 0.000 0.848 73 L CB 0.524 42.496 42.059 -0.144 0.000 1.225 73 L HN 0.456 nan 8.230 nan 0.000 0.410 74 F N 3.721 123.684 119.950 0.021 0.000 2.445 74 F HA 0.603 5.128 4.527 -0.003 0.000 0.348 74 F C 0.340 176.132 175.800 -0.013 0.000 1.125 74 F CA -0.318 57.686 58.000 0.007 0.000 0.983 74 F CB 1.702 40.704 39.000 0.003 0.000 1.198 74 F HN 0.461 nan 8.300 nan 0.000 0.436 75 Q N 0.679 120.548 119.800 0.116 0.000 2.333 75 Q HA 0.587 4.925 4.340 -0.002 0.000 0.266 75 Q C 0.763 176.804 176.000 0.068 0.000 1.053 75 Q CA -0.750 55.093 55.803 0.066 0.000 0.890 75 Q CB 1.882 30.631 28.738 0.018 0.000 1.337 75 Q HN 0.904 nan 8.270 nan 0.000 0.474 76 G N -0.007 108.818 108.800 0.043 0.000 2.258 76 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.274 76 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.274 76 G C -0.044 174.878 174.900 0.038 0.000 1.021 76 G CA 0.199 45.320 45.100 0.035 0.000 0.798 76 G HN 0.313 nan 8.290 nan 0.000 0.507 77 V N 0.814 120.753 119.914 0.042 0.000 2.470 77 V HA 0.236 4.354 4.120 -0.002 0.000 0.276 77 V C 1.862 177.957 176.094 0.002 0.000 1.040 77 V CA 0.269 62.581 62.300 0.021 0.000 1.008 77 V CB 1.250 33.079 31.823 0.010 0.000 0.990 77 V HN 0.674 nan 8.190 nan 0.000 0.477 78 V N 0.540 120.449 119.914 -0.008 0.000 2.878 78 V HA 0.240 4.359 4.120 -0.002 0.000 0.250 78 V C 0.654 176.734 176.094 -0.024 0.000 1.075 78 V CA 0.841 63.134 62.300 -0.010 0.000 1.096 78 V CB 0.028 31.846 31.823 -0.008 0.000 0.724 78 V HN 0.801 nan 8.190 nan 0.000 0.467 79 D N 0.112 120.485 120.400 -0.044 0.000 2.358 79 D HA 0.295 4.934 4.640 -0.002 0.000 0.253 79 D C 0.674 176.915 176.300 -0.098 0.000 1.288 79 D CA -0.305 53.659 54.000 -0.061 0.000 0.950 79 D CB 1.720 42.485 40.800 -0.059 0.000 1.197 79 D HN 0.131 nan 8.370 nan 0.000 0.550 80 K N 1.809 122.146 120.400 -0.106 0.000 2.155 80 K HA -0.088 4.231 4.320 -0.002 0.000 0.203 80 K C 1.810 178.277 176.600 -0.222 0.000 1.052 80 K CA 0.455 56.639 56.287 -0.171 0.000 0.948 80 K CB 0.352 32.744 32.500 -0.179 0.000 0.728 80 K HN 0.260 nan 8.250 nan 0.000 0.448 81 L N 1.297 122.417 121.223 -0.173 0.000 1.994 81 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 81 L C 1.979 178.757 176.870 -0.154 0.000 1.071 81 L CA 1.858 56.601 54.840 -0.162 0.000 0.745 81 L CB -0.652 41.342 42.059 -0.109 0.000 0.892 81 L HN -0.025 nan 8.230 nan 0.000 0.431 82 S N 0.063 115.684 115.700 -0.132 0.000 2.359 82 S HA -0.200 4.268 4.470 -0.002 0.000 0.224 82 S C 2.106 176.598 174.600 -0.179 0.000 1.035 82 S CA 1.252 59.376 58.200 -0.128 0.000 1.018 82 S CB -0.804 62.337 63.200 -0.100 0.000 0.876 82 S HN 0.699 nan 8.310 nan 0.000 0.448 83 A N 1.633 124.315 122.820 -0.230 0.000 1.908 83 A HA 0.051 4.370 4.320 -0.002 0.000 0.218 83 A C 2.376 179.722 177.584 -0.397 0.000 1.181 83 A CA 1.846 53.662 52.037 -0.367 0.000 0.627 83 A CB -1.159 17.577 19.000 -0.439 0.000 0.818 83 A HN 0.531 nan 8.150 nan 0.000 0.445 84 A N -0.313 122.318 122.820 -0.315 0.000 1.877 84 A HA -0.171 4.147 4.320 -0.002 0.000 0.216 84 A C 1.921 179.384 177.584 -0.200 0.000 1.186 84 A CA 1.651 53.529 52.037 -0.266 0.000 0.620 84 A CB -0.601 18.249 19.000 -0.251 0.000 0.822 84 A HN 0.626 nan 8.150 nan 0.000 0.443 85 E N -0.331 119.770 120.200 -0.166 0.000 2.085 85 E HA -0.224 4.124 4.350 -0.002 0.000 0.194 85 E C 2.026 178.554 176.600 -0.121 0.000 0.994 85 E CA 1.460 57.788 56.400 -0.120 0.000 0.801 85 E CB -0.176 29.466 29.700 -0.096 0.000 0.743 85 E HN 0.733 nan 8.360 nan 0.000 0.453 86 E N 0.359 120.468 120.200 -0.151 0.000 2.072 86 E HA -0.185 4.164 4.350 -0.002 0.000 0.191 86 E C 2.126 178.645 176.600 -0.135 0.000 0.985 86 E CA 0.612 56.934 56.400 -0.131 0.000 0.801 86 E CB -0.033 29.583 29.700 -0.140 0.000 0.750 86 E HN 0.101 nan 8.360 nan 0.000 0.452 87 L N 0.652 121.752 121.223 -0.206 0.000 2.093 87 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 87 L C 2.156 178.939 176.870 -0.145 0.000 1.085 87 L CA 1.508 56.228 54.840 -0.201 0.000 0.755 87 L CB -0.433 41.439 42.059 -0.312 0.000 0.904 87 L HN 0.167 nan 8.230 nan 0.000 0.435 88 C N -0.104 119.123 119.300 -0.122 0.000 2.413 88 C HA -0.176 4.283 4.460 -0.002 0.000 0.276 88 C C 2.659 177.619 174.990 -0.050 0.000 1.236 88 C CA 1.320 60.294 59.018 -0.073 0.000 1.735 88 C CB -1.463 26.241 27.740 -0.061 0.000 2.031 88 C HN 0.783 nan 8.230 nan 0.000 0.474 89 N N 0.900 119.568 118.700 -0.053 0.000 2.104 89 N HA -0.198 4.541 4.740 -0.002 0.000 0.190 89 N C 1.773 177.270 175.510 -0.022 0.000 1.024 89 N CA 2.006 55.036 53.050 -0.034 0.000 0.853 89 N CB -0.414 38.052 38.487 -0.036 0.000 1.008 89 N HN 0.671 nan 8.380 nan 0.000 0.424 90 E N -0.229 119.955 120.200 -0.026 0.000 2.110 90 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 90 E C 1.616 178.221 176.600 0.009 0.000 0.988 90 E CA 0.894 57.292 56.400 -0.003 0.000 0.804 90 E CB -0.115 29.589 29.700 0.006 0.000 0.745 90 E HN 0.470 nan 8.360 nan 0.000 0.458 91 L N -0.584 120.635 121.223 -0.006 0.000 2.509 91 L HA 0.183 4.522 4.340 -0.002 0.000 0.222 91 L C 1.359 178.239 176.870 0.017 0.000 1.123 91 L CA 0.438 55.288 54.840 0.016 0.000 0.856 91 L CB 0.213 42.276 42.059 0.005 0.000 0.985 91 L HN 0.467 nan 8.230 nan 0.000 0.456 92 G N 1.569 110.373 108.800 0.005 0.000 2.160 92 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.244 92 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.244 92 G C 0.172 175.076 174.900 0.007 0.000 1.022 92 G CA 0.611 45.715 45.100 0.007 0.000 0.741 92 G HN 0.465 nan 8.290 nan 0.000 0.508 93 I N -2.778 117.793 120.570 0.002 0.000 3.264 93 I HA 0.901 5.070 4.170 -0.002 0.000 0.309 93 I C -0.171 175.944 176.117 -0.003 0.000 1.099 93 I CA -1.296 60.007 61.300 0.005 0.000 0.989 93 I CB 1.947 39.955 38.000 0.014 0.000 1.250 93 I HN 0.152 nan 8.210 nan 0.000 0.478 94 N N 1.083 119.783 118.700 0.001 0.000 2.457 94 N HA 0.427 5.165 4.740 -0.002 0.000 0.290 94 N C 0.111 175.622 175.510 0.001 0.000 1.232 94 N CA -1.027 52.021 53.050 -0.004 0.000 0.852 94 N CB 1.392 39.878 38.487 -0.002 0.000 1.313 94 N HN 0.775 nan 8.380 nan 0.000 0.522 95 L N -1.165 120.056 121.223 -0.005 0.000 2.191 95 L HA -0.069 4.269 4.340 -0.002 0.000 0.212 95 L C 1.943 178.827 176.870 0.023 0.000 1.103 95 L CA 1.256 56.098 54.840 0.002 0.000 0.769 95 L CB -0.392 41.661 42.059 -0.010 0.000 0.908 95 L HN 0.729 nan 8.230 nan 0.000 0.438 96 E N 0.546 120.758 120.200 0.020 0.000 2.338 96 E HA -0.210 4.138 4.350 -0.002 0.000 0.197 96 E C 1.635 178.256 176.600 0.034 0.000 1.007 96 E CA 1.083 57.500 56.400 0.028 0.000 0.849 96 E CB 0.062 29.773 29.700 0.019 0.000 0.774 96 E HN 0.482 nan 8.360 nan 0.000 0.506 97 Q N -0.582 119.238 119.800 0.033 0.000 2.220 97 Q HA 0.221 4.559 4.340 -0.002 0.000 0.205 97 Q C -0.837 175.196 176.000 0.055 0.000 0.865 97 Q CA -0.275 55.550 55.803 0.037 0.000 0.960 97 Q CB 1.461 30.217 28.738 0.029 0.000 1.097 97 Q HN 0.022 nan 8.270 nan 0.000 0.493 98 V N 0.709 120.665 119.914 0.070 0.000 2.547 98 V HA 0.660 4.778 4.120 -0.002 0.000 0.299 98 V C -0.363 175.825 176.094 0.157 0.000 1.040 98 V CA -0.878 61.487 62.300 0.109 0.000 0.913 98 V CB 1.662 33.542 31.823 0.095 0.000 0.992 98 V HN 0.150 nan 8.190 nan 0.000 0.449 99 A N 4.411 127.361 122.820 0.216 0.000 2.287 99 A HA 0.752 5.070 4.320 -0.002 0.000 0.317 99 A C -1.324 176.590 177.584 0.551 0.000 1.220 99 A CA -0.441 51.796 52.037 0.333 0.000 0.835 99 A CB 0.549 19.626 19.000 0.128 0.000 1.180 99 A HN 0.883 nan 8.150 nan 0.000 0.500 100 Y N 2.338 122.868 120.300 0.382 0.000 2.425 100 Y HA 0.680 5.229 4.550 -0.002 0.000 0.344 100 Y C -0.854 175.010 175.900 -0.060 0.000 0.969 100 Y CA -0.969 57.258 58.100 0.211 0.000 1.052 100 Y CB 1.508 40.032 38.460 0.106 0.000 1.215 100 Y HN 0.711 nan 8.280 nan 0.000 0.451 101 I N 5.825 125.827 120.570 -0.947 0.000 2.433 101 I HA 0.862 5.030 4.170 -0.002 0.000 0.292 101 I C -0.654 174.841 176.117 -1.036 0.000 1.001 101 I CA -0.211 60.446 61.300 -1.071 0.000 1.119 101 I CB 1.188 38.466 38.000 -1.203 0.000 1.289 101 I HN 0.785 nan 8.210 nan 0.000 0.438 102 G N 4.494 112.903 108.800 -0.652 0.000 2.682 102 G HA2 0.343 4.301 3.960 -0.002 0.000 0.290 102 G HA3 0.343 4.301 3.960 -0.002 0.000 0.290 102 G C -1.031 173.776 174.900 -0.155 0.000 1.425 102 G CA -0.104 44.782 45.100 -0.358 0.000 0.807 102 G HN 0.609 nan 8.290 nan 0.000 0.482 103 D N -1.424 118.942 120.400 -0.058 0.000 2.525 103 D HA 0.193 4.832 4.640 -0.002 0.000 0.231 103 D C -0.463 175.835 176.300 -0.002 0.000 1.216 103 D CA 0.138 54.115 54.000 -0.038 0.000 0.813 103 D CB 1.171 41.952 40.800 -0.031 0.000 1.108 103 D HN 0.234 nan 8.370 nan 0.000 0.524 104 D N -0.293 120.128 120.400 0.036 0.000 2.744 104 D HA 0.309 4.948 4.640 -0.002 0.000 0.304 104 D C 1.626 177.986 176.300 0.101 0.000 1.179 104 D CA -0.643 53.398 54.000 0.068 0.000 1.024 104 D CB 1.585 42.420 40.800 0.058 0.000 1.453 104 D HN -0.179 nan 8.370 nan 0.000 0.529 105 L N 0.737 122.033 121.223 0.123 0.000 2.051 105 L HA -0.241 4.098 4.340 -0.002 0.000 0.214 105 L C 1.826 178.737 176.870 0.068 0.000 1.076 105 L CA 1.635 56.538 54.840 0.105 0.000 0.758 105 L CB -0.730 41.381 42.059 0.085 0.000 0.890 105 L HN 0.435 nan 8.230 nan 0.000 0.433 106 N N -1.418 117.320 118.700 0.063 0.000 2.550 106 N HA -0.165 4.574 4.740 -0.002 0.000 0.186 106 N C 0.947 176.495 175.510 0.063 0.000 1.110 106 N CA 1.074 54.153 53.050 0.048 0.000 0.912 106 N CB -0.413 38.098 38.487 0.041 0.000 0.968 106 N HN 0.370 nan 8.380 nan 0.000 0.448 107 D N 0.050 120.513 120.400 0.104 0.000 2.366 107 D HA 0.183 4.821 4.640 -0.002 0.000 0.205 107 D C 1.646 178.030 176.300 0.140 0.000 1.022 107 D CA 0.464 54.574 54.000 0.183 0.000 0.868 107 D CB 0.219 41.165 40.800 0.243 0.000 0.953 107 D HN 0.370 nan 8.370 nan 0.000 0.514 108 A N 1.793 124.666 122.820 0.087 0.000 1.877 108 A HA -0.211 4.107 4.320 -0.002 0.000 0.216 108 A C 2.096 179.704 177.584 0.040 0.000 1.186 108 A CA 1.298 53.375 52.037 0.068 0.000 0.620 108 A CB -0.313 18.720 19.000 0.055 0.000 0.822 108 A HN 0.072 nan 8.150 nan 0.000 0.443 109 K N -1.016 119.392 120.400 0.013 0.000 2.057 109 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 109 K C 1.927 178.514 176.600 -0.020 0.000 1.049 109 K CA 1.415 57.696 56.287 -0.009 0.000 0.931 109 K CB -0.344 32.140 32.500 -0.027 0.000 0.714 109 K HN 0.404 nan 8.250 nan 0.000 0.440 110 L N 1.365 122.561 121.223 -0.045 0.000 2.056 110 L HA -0.092 4.247 4.340 -0.002 0.000 0.207 110 L C 1.839 178.714 176.870 0.008 0.000 1.078 110 L CA 1.404 56.182 54.840 -0.103 0.000 0.749 110 L CB -0.340 41.519 42.059 -0.335 0.000 0.901 110 L HN 0.107 nan 8.230 nan 0.000 0.433 111 L N -0.472 120.821 121.223 0.117 0.000 2.127 111 L HA -0.241 4.098 4.340 -0.002 0.000 0.211 111 L C 2.376 179.303 176.870 0.095 0.000 1.089 111 L CA 1.406 56.349 54.840 0.172 0.000 0.757 111 L CB -0.542 41.608 42.059 0.151 0.000 0.899 111 L HN 0.261 nan 8.230 nan 0.000 0.434 112 K N -0.709 119.724 120.400 0.055 0.000 2.432 112 K HA -0.017 4.302 4.320 -0.002 0.000 0.196 112 K C 1.713 178.331 176.600 0.029 0.000 1.038 112 K CA 0.390 56.699 56.287 0.036 0.000 0.986 112 K CB 0.205 32.717 32.500 0.019 0.000 0.782 112 K HN 0.179 nan 8.250 nan 0.000 0.485 113 R N 0.396 120.912 120.500 0.026 0.000 2.344 113 R HA 0.081 4.420 4.340 -0.002 0.000 0.209 113 R C 0.737 177.053 176.300 0.027 0.000 0.886 113 R CA 0.188 56.296 56.100 0.013 0.000 1.040 113 R CB 0.243 30.536 30.300 -0.012 0.000 1.114 113 R HN 0.043 nan 8.270 nan 0.000 0.547 114 V N -2.068 117.880 119.914 0.056 0.000 2.953 114 V HA 0.493 4.611 4.120 -0.002 0.000 0.304 114 V C 1.562 177.707 176.094 0.085 0.000 1.073 114 V CA -0.028 62.321 62.300 0.081 0.000 1.064 114 V CB 1.053 32.964 31.823 0.147 0.000 1.047 114 V HN 0.159 nan 8.190 nan 0.000 0.478 115 G N 2.022 110.871 108.800 0.083 0.000 2.422 115 G HA2 0.057 4.015 3.960 -0.002 0.000 0.218 115 G HA3 0.057 4.015 3.960 -0.002 0.000 0.218 115 G C 0.513 175.465 174.900 0.087 0.000 1.146 115 G CA 0.651 45.793 45.100 0.070 0.000 0.769 115 G HN 0.675 nan 8.290 nan 0.000 0.547 116 I N 0.368 121.016 120.570 0.130 0.000 2.478 116 I HA 0.530 4.698 4.170 -0.002 0.000 0.287 116 I C -0.537 175.744 176.117 0.272 0.000 1.042 116 I CA -0.883 60.515 61.300 0.164 0.000 1.067 116 I CB 2.386 40.456 38.000 0.117 0.000 1.233 116 I HN 0.062 nan 8.210 nan 0.000 0.431 117 A N 4.610 127.565 122.820 0.224 0.000 2.288 117 A HA 0.862 5.181 4.320 -0.002 0.000 0.320 117 A C -0.004 177.672 177.584 0.153 0.000 1.217 117 A CA -0.466 51.684 52.037 0.188 0.000 0.840 117 A CB 1.100 20.173 19.000 0.123 0.000 1.179 117 A HN 0.814 nan 8.150 nan 0.000 0.504 118 G N 0.280 109.038 108.800 -0.070 0.000 2.452 118 G HA2 0.587 4.546 3.960 -0.002 0.000 0.324 118 G HA3 0.587 4.546 3.960 -0.002 0.000 0.324 118 G C -1.290 173.413 174.900 -0.328 0.000 1.214 118 G CA -0.499 44.452 45.100 -0.249 0.000 0.947 118 G HN 0.918 nan 8.290 nan 0.000 0.478 119 V N 2.926 122.723 119.914 -0.195 0.000 2.733 119 V HA 0.395 4.514 4.120 -0.002 0.000 0.306 119 V C -2.307 173.706 176.094 -0.136 0.000 1.084 119 V CA -1.469 60.734 62.300 -0.163 0.000 0.905 119 V CB 2.626 34.392 31.823 -0.095 0.000 1.010 119 V HN 0.619 nan 8.190 nan 0.000 0.424 120 P HA 0.185 nan 4.420 nan 0.000 0.270 120 P C 0.614 177.868 177.300 -0.078 0.000 1.223 120 P CA -0.043 63.001 63.100 -0.094 0.000 0.785 120 P CB 0.779 32.447 31.700 -0.054 0.000 0.923 121 A N 1.471 124.243 122.820 -0.080 0.000 2.070 121 A HA -0.131 4.187 4.320 -0.002 0.000 0.220 121 A C 1.793 179.368 177.584 -0.016 0.000 1.159 121 A CA 1.886 53.898 52.037 -0.043 0.000 0.656 121 A CB -1.460 17.513 19.000 -0.045 0.000 0.800 121 A HN 0.587 nan 8.150 nan 0.000 0.453 122 S N -0.674 115.012 115.700 -0.023 0.000 2.603 122 S HA 0.525 4.994 4.470 -0.002 0.000 0.220 122 S C 0.860 175.444 174.600 -0.027 0.000 0.967 122 S CA 0.187 58.377 58.200 -0.017 0.000 0.920 122 S CB -0.509 62.684 63.200 -0.012 0.000 0.773 122 S HN 0.754 nan 8.310 nan 0.000 0.529 123 A N 2.530 125.327 122.820 -0.039 0.000 2.304 123 A HA 0.636 4.955 4.320 -0.002 0.000 0.271 123 A C -2.533 174.997 177.584 -0.091 0.000 1.091 123 A CA -1.803 50.198 52.037 -0.061 0.000 0.812 123 A CB -0.384 18.575 19.000 -0.068 0.000 1.056 123 A HN 0.227 nan 8.150 nan 0.000 0.489 124 P HA 0.007 nan 4.420 nan 0.000 0.265 124 P C 0.570 177.676 177.300 -0.325 0.000 1.187 124 P CA 0.011 62.921 63.100 -0.317 0.000 0.766 124 P CB 0.187 31.538 31.700 -0.581 0.000 0.820 125 F N 4.329 124.049 119.950 -0.383 0.000 2.120 125 F HA -0.284 4.242 4.527 -0.002 0.000 0.300 125 F C 1.685 177.393 175.800 -0.153 0.000 1.095 125 F CA 1.607 59.480 58.000 -0.212 0.000 1.249 125 F CB -0.931 37.996 39.000 -0.121 0.000 0.995 125 F HN 0.381 nan 8.300 nan 0.000 0.480 126 Y N -1.218 118.892 120.300 -0.317 0.000 2.571 126 Y HA 0.075 4.624 4.550 -0.002 0.000 0.294 126 Y C 1.791 177.539 175.900 -0.254 0.000 1.141 126 Y CA 0.029 57.873 58.100 -0.428 0.000 1.308 126 Y CB -1.232 37.149 38.460 -0.131 0.000 1.002 126 Y HN 0.090 nan 8.280 nan 0.000 0.551 127 I N 0.473 120.969 120.570 -0.122 0.000 2.628 127 I HA 0.010 4.179 4.170 -0.002 0.000 0.255 127 I C 2.466 178.527 176.117 -0.094 0.000 1.119 127 I CA 0.648 61.928 61.300 -0.034 0.000 1.448 127 I CB -0.976 37.015 38.000 -0.016 0.000 1.133 127 I HN 0.179 nan 8.210 nan 0.000 0.438 128 R N 2.562 122.978 120.500 -0.140 0.000 2.103 128 R HA -0.189 4.149 4.340 -0.002 0.000 0.242 128 R C 2.387 178.635 176.300 -0.086 0.000 1.142 128 R CA 1.770 57.817 56.100 -0.089 0.000 0.960 128 R CB -0.504 29.770 30.300 -0.043 0.000 0.858 128 R HN 0.445 nan 8.270 nan 0.000 0.439 129 R N 0.413 120.797 120.500 -0.193 0.000 2.285 129 R HA -0.057 4.281 4.340 -0.002 0.000 0.213 129 R C 1.633 177.892 176.300 -0.069 0.000 1.068 129 R CA 1.375 57.384 56.100 -0.151 0.000 1.004 129 R CB -0.487 29.629 30.300 -0.307 0.000 0.873 129 R HN 0.318 nan 8.270 nan 0.000 0.467 130 L N 0.827 122.018 121.223 -0.054 0.000 2.395 130 L HA 0.075 4.414 4.340 -0.002 0.000 0.218 130 L C 1.162 178.042 176.870 0.017 0.000 1.130 130 L CA -0.046 54.790 54.840 -0.008 0.000 0.826 130 L CB -0.207 41.857 42.059 0.007 0.000 0.941 130 L HN 0.084 nan 8.230 nan 0.000 0.451 131 S N 0.004 115.712 115.700 0.013 0.000 2.552 131 S HA -0.007 4.461 4.470 -0.002 0.000 0.289 131 S C 1.391 176.031 174.600 0.066 0.000 1.304 131 S CA 0.313 58.536 58.200 0.038 0.000 1.063 131 S CB 0.701 63.920 63.200 0.032 0.000 0.848 131 S HN 0.449 nan 8.310 nan 0.000 0.499 132 T N 2.041 116.649 114.554 0.090 0.000 3.022 132 T HA 0.269 4.618 4.350 -0.002 0.000 0.250 132 T C 0.632 175.394 174.700 0.103 0.000 1.060 132 T CA -0.031 62.123 62.100 0.089 0.000 1.013 132 T CB -0.536 68.384 68.868 0.087 0.000 0.982 132 T HN 0.654 nan 8.240 nan 0.000 0.508 133 I N -2.107 118.541 120.570 0.129 0.000 2.785 133 I HA 0.771 4.939 4.170 -0.002 0.000 0.302 133 I C -0.831 175.394 176.117 0.180 0.000 1.069 133 I CA -1.913 59.474 61.300 0.145 0.000 1.045 133 I CB 1.693 39.771 38.000 0.130 0.000 1.236 133 I HN -0.086 nan 8.210 nan 0.000 0.429 134 F N 5.567 125.545 119.950 0.046 0.000 2.456 134 F HA 0.584 5.109 4.527 -0.003 0.000 0.358 134 F C -1.079 174.751 175.800 0.050 0.000 1.095 134 F CA -0.337 57.687 58.000 0.040 0.000 1.216 134 F CB 0.638 39.654 39.000 0.026 0.000 1.125 134 F HN 0.341 nan 8.300 nan 0.000 0.549 135 L N 6.903 127.691 121.223 -0.725 0.000 2.333 135 L HA 0.302 4.641 4.340 -0.002 0.000 0.280 135 L C 0.982 177.236 176.870 -1.026 0.000 1.004 135 L CA -0.437 54.009 54.840 -0.655 0.000 0.820 135 L CB 1.887 43.787 42.059 -0.264 0.000 1.247 135 L HN 0.726 nan 8.230 nan 0.000 0.416 136 E N 2.747 122.494 120.200 -0.754 0.000 2.170 136 E HA 0.013 4.361 4.350 -0.002 0.000 0.191 136 E C 0.168 176.655 176.600 -0.189 0.000 0.981 136 E CA 0.534 56.670 56.400 -0.439 0.000 0.830 136 E CB 0.530 30.168 29.700 -0.103 0.000 0.775 136 E HN 0.493 nan 8.360 nan 0.000 0.470 137 K N 0.898 121.208 120.400 -0.150 0.000 2.154 137 K HA 0.266 4.585 4.320 -0.002 0.000 0.264 137 K C -0.088 176.478 176.600 -0.056 0.000 1.008 137 K CA -0.415 55.832 56.287 -0.068 0.000 0.937 137 K CB 1.153 33.630 32.500 -0.037 0.000 1.002 137 K HN -0.001 nan 8.250 nan 0.000 0.469 138 R N -0.009 120.477 120.500 -0.023 0.000 2.546 138 R HA 0.221 4.559 4.340 -0.002 0.000 0.266 138 R C 0.443 176.748 176.300 0.009 0.000 1.086 138 R CA -0.707 55.386 56.100 -0.012 0.000 1.160 138 R CB 0.448 30.747 30.300 -0.002 0.000 1.138 138 R HN 0.727 nan 8.270 nan 0.000 0.567 139 G N -0.562 108.248 108.800 0.017 0.000 2.321 139 G HA2 0.272 4.231 3.960 -0.002 0.000 0.237 139 G HA3 0.272 4.231 3.960 -0.002 0.000 0.237 139 G C 0.898 175.834 174.900 0.060 0.000 1.282 139 G CA 0.350 45.480 45.100 0.049 0.000 0.886 139 G HN 0.784 nan 8.290 nan 0.000 0.528 140 G N 1.350 110.205 108.800 0.092 0.000 2.184 140 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.264 140 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.264 140 G C 0.685 175.625 174.900 0.066 0.000 0.975 140 G CA 0.576 45.731 45.100 0.091 0.000 0.642 140 G HN 0.673 nan 8.290 nan 0.000 0.536 141 E N 0.104 120.334 120.200 0.049 0.000 2.496 141 E HA 0.408 4.756 4.350 -0.002 0.000 0.202 141 E C 1.435 178.052 176.600 0.028 0.000 1.021 141 E CA 0.402 56.822 56.400 0.034 0.000 1.015 141 E CB 0.106 29.819 29.700 0.022 0.000 1.102 141 E HN 1.526 nan 8.360 nan 0.000 0.452 142 G N 1.030 109.851 108.800 0.035 0.000 2.142 142 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.225 142 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.225 142 G C 0.869 175.791 174.900 0.037 0.000 1.015 142 G CA 0.334 45.451 45.100 0.029 0.000 0.716 142 G HN 0.327 nan 8.290 nan 0.000 0.508 143 V N -0.392 119.553 119.914 0.051 0.000 2.667 143 V HA 0.142 4.260 4.120 -0.002 0.000 0.252 143 V C 2.180 178.340 176.094 0.109 0.000 1.065 143 V CA 2.411 64.741 62.300 0.049 0.000 1.083 143 V CB -0.399 31.438 31.823 0.023 0.000 0.692 143 V HN 0.588 nan 8.190 nan 0.000 0.468 144 F N 1.634 121.579 119.950 -0.008 0.000 2.075 144 F HA -0.137 4.388 4.527 -0.003 0.000 0.297 144 F C 2.526 178.374 175.800 0.078 0.000 1.113 144 F CA 2.402 60.422 58.000 0.033 0.000 1.218 144 F CB -0.502 38.377 39.000 -0.201 0.000 0.984 144 F HN 0.076 nan 8.300 nan 0.000 0.472 145 R N 0.573 121.059 120.500 -0.023 0.000 2.096 145 R HA -0.257 4.082 4.340 -0.002 0.000 0.240 145 R C 2.399 178.664 176.300 -0.059 0.000 1.139 145 R CA 2.133 58.202 56.100 -0.053 0.000 0.952 145 R CB -0.747 29.581 30.300 0.047 0.000 0.854 145 R HN 0.544 nan 8.270 nan 0.000 0.436 146 E N -0.539 119.651 120.200 -0.017 0.000 2.085 146 E HA -0.245 4.104 4.350 -0.002 0.000 0.194 146 E C 1.804 178.395 176.600 -0.016 0.000 0.994 146 E CA 1.466 57.854 56.400 -0.020 0.000 0.801 146 E CB -0.273 29.417 29.700 -0.015 0.000 0.743 146 E HN 0.383 nan 8.360 nan 0.000 0.453 147 F N 1.069 120.916 119.950 -0.172 0.000 2.069 147 F HA -0.214 4.311 4.527 -0.002 0.000 0.298 147 F C 2.111 177.785 175.800 -0.210 0.000 1.113 147 F CA 1.445 59.340 58.000 -0.176 0.000 1.214 147 F CB -0.572 38.330 39.000 -0.164 0.000 0.978 147 F HN -0.112 nan 8.300 nan 0.000 0.474 148 V N 0.499 120.191 119.914 -0.370 0.000 2.295 148 V HA -0.296 3.823 4.120 -0.002 0.000 0.246 148 V C 2.311 178.224 176.094 -0.301 0.000 1.049 148 V CA 2.301 64.348 62.300 -0.422 0.000 1.024 148 V CB -0.762 30.840 31.823 -0.369 0.000 0.648 148 V HN 0.347 nan 8.190 nan 0.000 0.447 149 E N -0.169 119.894 120.200 -0.228 0.000 2.118 149 E HA -0.243 4.106 4.350 -0.002 0.000 0.195 149 E C 2.304 178.756 176.600 -0.248 0.000 0.992 149 E CA 1.255 57.496 56.400 -0.265 0.000 0.804 149 E CB -0.104 29.466 29.700 -0.216 0.000 0.741 149 E HN 0.585 nan 8.360 nan 0.000 0.458 150 K N 0.213 120.482 120.400 -0.218 0.000 2.044 150 K HA -0.046 4.273 4.320 -0.002 0.000 0.204 150 K C 2.191 178.659 176.600 -0.220 0.000 1.049 150 K CA 0.687 56.866 56.287 -0.180 0.000 0.945 150 K CB -0.038 32.391 32.500 -0.118 0.000 0.724 150 K HN -0.049 nan 8.250 nan 0.000 0.440 151 V N 1.903 121.609 119.914 -0.347 0.000 2.392 151 V HA -0.205 3.913 4.120 -0.002 0.000 0.249 151 V C 1.876 177.834 176.094 -0.226 0.000 1.059 151 V CA 1.607 63.697 62.300 -0.351 0.000 1.051 151 V CB -0.274 31.184 31.823 -0.608 0.000 0.658 151 V HN 0.294 nan 8.190 nan 0.000 0.455 152 L N -0.132 120.958 121.223 -0.223 0.000 2.607 152 L HA 0.335 4.673 4.340 -0.002 0.000 0.228 152 L C 1.583 178.354 176.870 -0.165 0.000 1.123 152 L CA 0.641 55.383 54.840 -0.163 0.000 0.890 152 L CB -0.464 41.511 42.059 -0.140 0.000 1.103 152 L HN 0.506 nan 8.230 nan 0.000 0.468 153 G N 1.460 110.155 108.800 -0.175 0.000 2.283 153 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.280 153 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.280 153 G C 0.266 175.040 174.900 -0.210 0.000 1.029 153 G CA -0.268 44.737 45.100 -0.158 0.000 0.840 153 G HN 0.191 nan 8.290 nan 0.000 0.505 154 I N 1.311 121.688 120.570 -0.321 0.000 2.662 154 I HA 0.120 4.289 4.170 -0.002 0.000 0.285 154 I C 0.769 176.676 176.117 -0.350 0.000 1.161 154 I CA -0.040 60.961 61.300 -0.499 0.000 1.415 154 I CB -0.735 36.710 38.000 -0.925 0.000 1.385 154 I HN 0.596 nan 8.210 nan 0.000 0.552 155 N N 5.299 123.844 118.700 -0.257 0.000 2.966 155 N HA 0.299 5.038 4.740 -0.002 0.000 0.314 155 N C 0.509 175.990 175.510 -0.048 0.000 1.397 155 N CA -0.885 52.085 53.050 -0.134 0.000 0.776 155 N CB 0.491 38.927 38.487 -0.085 0.000 1.576 155 N HN 0.217 nan 8.380 nan 0.000 0.592 156 L N -0.074 121.153 121.223 0.006 0.000 2.042 156 L HA -0.070 4.268 4.340 -0.002 0.000 0.210 156 L C 1.559 178.529 176.870 0.167 0.000 1.076 156 L CA 2.042 56.944 54.840 0.104 0.000 0.749 156 L CB -0.973 41.128 42.059 0.071 0.000 0.893 156 L HN 0.663 nan 8.230 nan 0.000 0.432 157 E N -0.166 120.084 120.200 0.084 0.000 2.110 157 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 157 E C 1.957 178.612 176.600 0.093 0.000 0.988 157 E CA 1.348 57.794 56.400 0.075 0.000 0.804 157 E CB -0.365 29.357 29.700 0.035 0.000 0.745 157 E HN 0.561 nan 8.360 nan 0.000 0.458 158 D N -0.364 120.080 120.400 0.074 0.000 2.117 158 D HA -0.149 4.490 4.640 -0.002 0.000 0.198 158 D C 1.806 178.306 176.300 0.333 0.000 0.982 158 D CA 0.700 54.770 54.000 0.117 0.000 0.828 158 D CB -0.289 40.435 40.800 -0.127 0.000 0.967 158 D HN 0.196 nan 8.370 nan 0.000 0.464 159 F N 1.879 121.943 119.950 0.191 0.000 2.051 159 F HA -0.218 4.308 4.527 -0.002 0.000 0.296 159 F C 2.218 178.144 175.800 0.210 0.000 1.122 159 F CA 1.195 59.379 58.000 0.306 0.000 1.201 159 F CB -0.108 39.006 39.000 0.190 0.000 0.978 159 F HN -0.199 nan 8.300 nan 0.000 0.472 160 I N 1.301 121.843 120.570 -0.048 0.000 2.194 160 I HA -0.332 3.837 4.170 -0.002 0.000 0.246 160 I C 2.771 178.813 176.117 -0.125 0.000 1.093 160 I CA 1.586 62.783 61.300 -0.171 0.000 1.355 160 I CB -2.141 35.869 38.000 0.017 0.000 1.046 160 I HN 0.354 nan 8.210 nan 0.000 0.413 161 A N 0.716 123.533 122.820 -0.005 0.000 1.933 161 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 161 A C 2.353 179.950 177.584 0.022 0.000 1.175 161 A CA 2.058 54.111 52.037 0.026 0.000 0.628 161 A CB -0.834 18.212 19.000 0.077 0.000 0.814 161 A HN 0.387 nan 8.150 nan 0.000 0.444 162 V N -1.410 118.532 119.914 0.046 0.000 2.788 162 V HA 0.039 4.157 4.120 -0.002 0.000 0.251 162 V C 1.915 177.967 176.094 -0.071 0.000 1.068 162 V CA 1.310 63.644 62.300 0.056 0.000 1.090 162 V CB -0.784 31.157 31.823 0.197 0.000 0.710 162 V HN 0.645 nan 8.190 nan 0.000 0.467 163 I N -2.015 118.425 120.570 -0.216 0.000 3.875 163 I HA 0.295 4.463 4.170 -0.002 0.000 0.329 163 I C 1.178 177.198 176.117 -0.161 0.000 1.295 163 I CA -0.274 60.882 61.300 -0.240 0.000 1.129 163 I CB -0.404 37.334 38.000 -0.437 0.000 1.008 163 I HN 0.273 nan 8.210 nan 0.000 0.413 164 Q N 0.000 119.729 119.800 -0.119 0.000 2.315 164 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 164 Q CA 0.000 55.758 55.803 -0.074 0.000 1.022 164 Q CB 0.000 28.710 28.738 -0.046 0.000 1.108 164 Q HN 0.000 nan 8.270 nan 0.000 0.481