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 1u3q_1_D DATA FIRST_RESID 263 DATA SEQUENCE LSPEQLVLTL LEAEPPHVLI SRPSAPFTEA SMMMSLTKLA DKELVHMISW DATA SEQUENCE AKKIPGFVEL SLFDQVRLLE SCWMEVLMMG LMWRSIDHPG KLIFAPDLVL DATA SEQUENCE DRDEGKCVEG ILEIFDMLLA TTSRFRELKL QHKEYLCVKA MILLNSSMYX DATA SEQUENCE XXXXXXXXDS SRKLAHLLNA VTDALVWVIA KSGISSQQQS MRLANLLMLL DATA SEQUENCE SHVRHASNKG MEHLLNMKCK NVVPVYDLLL EMLNA 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 263 L HA 0.000 nan 4.340 nan 0.000 0.249 263 L C 0.000 176.814 176.870 -0.093 0.000 1.165 263 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 263 L CB 0.000 42.020 42.059 -0.066 0.000 0.961 264 S N 3.606 119.230 115.700 -0.125 0.000 2.681 264 S HA 0.686 5.158 4.470 0.004 0.000 0.270 264 S C -2.104 172.338 174.600 -0.262 0.000 1.209 264 S CA -0.836 57.259 58.200 -0.174 0.000 0.988 264 S CB 1.063 64.152 63.200 -0.186 0.000 1.006 264 S HN 0.565 nan 8.310 nan 0.000 0.558 265 P HA -0.104 nan 4.420 nan 0.000 0.215 265 P C 1.481 178.360 177.300 -0.701 0.000 1.157 265 P CA 1.349 64.180 63.100 -0.448 0.000 0.868 265 P CB 0.017 31.444 31.700 -0.454 0.000 0.788 266 E N -0.484 119.047 120.200 -1.115 0.000 2.077 266 E HA -0.246 4.107 4.350 0.004 0.000 0.193 266 E C 2.012 178.328 176.600 -0.473 0.000 0.989 266 E CA 1.047 56.772 56.400 -1.124 0.000 0.800 266 E CB -0.257 28.858 29.700 -0.975 0.000 0.746 266 E HN 0.141 nan 8.360 nan 0.000 0.452 267 Q N 0.168 119.765 119.800 -0.337 0.000 2.170 267 Q HA -0.170 4.172 4.340 0.004 0.000 0.203 267 Q C 2.264 178.170 176.000 -0.158 0.000 0.976 267 Q CA 0.779 56.467 55.803 -0.191 0.000 0.858 267 Q CB -0.326 28.323 28.738 -0.149 0.000 0.907 267 Q HN 0.312 nan 8.270 nan 0.000 0.433 268 L N 0.072 121.184 121.223 -0.185 0.000 2.072 268 L HA -0.079 4.263 4.340 0.004 0.000 0.205 268 L C 2.182 178.986 176.870 -0.111 0.000 1.079 268 L CA 1.143 55.901 54.840 -0.135 0.000 0.752 268 L CB -0.573 41.403 42.059 -0.139 0.000 0.906 268 L HN -0.084 nan 8.230 nan 0.000 0.436 269 V N -0.285 119.549 119.914 -0.132 0.000 2.343 269 V HA -0.307 3.815 4.120 0.004 0.000 0.247 269 V C 2.578 178.646 176.094 -0.044 0.000 1.051 269 V CA 1.970 64.229 62.300 -0.068 0.000 1.036 269 V CB -0.544 31.272 31.823 -0.011 0.000 0.654 269 V HN 0.414 nan 8.190 nan 0.000 0.451 270 L N -0.493 120.698 121.223 -0.053 0.000 2.083 270 L HA -0.177 4.166 4.340 0.004 0.000 0.209 270 L C 2.604 179.465 176.870 -0.015 0.000 1.083 270 L CA 1.869 56.697 54.840 -0.019 0.000 0.752 270 L CB -0.978 41.065 42.059 -0.026 0.000 0.899 270 L HN 0.354 nan 8.230 nan 0.000 0.433 271 T N 0.269 114.802 114.554 -0.035 0.000 2.746 271 T HA -0.124 4.229 4.350 0.004 0.000 0.267 271 T C 1.973 176.668 174.700 -0.009 0.000 1.039 271 T CA 1.116 63.200 62.100 -0.026 0.000 1.142 271 T CB -0.155 68.685 68.868 -0.046 0.000 0.866 271 T HN 0.204 nan 8.240 nan 0.000 0.444 272 L N 0.429 121.642 121.223 -0.017 0.000 2.141 272 L HA -0.022 4.320 4.340 0.004 0.000 0.209 272 L C 2.421 179.308 176.870 0.028 0.000 1.094 272 L CA 0.605 55.453 54.840 0.014 0.000 0.763 272 L CB -0.559 41.489 42.059 -0.018 0.000 0.908 272 L HN 0.236 nan 8.230 nan 0.000 0.437 273 L N 0.258 121.484 121.223 0.006 0.000 2.017 273 L HA -0.207 4.135 4.340 0.004 0.000 0.208 273 L C 2.388 179.300 176.870 0.070 0.000 1.073 273 L CA 1.834 56.696 54.840 0.035 0.000 0.745 273 L CB -0.516 41.576 42.059 0.055 0.000 0.894 273 L HN 0.213 nan 8.230 nan 0.000 0.432 274 E N -0.432 119.801 120.200 0.056 0.000 2.268 274 E HA -0.137 4.215 4.350 0.004 0.000 0.195 274 E C 2.018 178.661 176.600 0.073 0.000 0.995 274 E CA 0.835 57.270 56.400 0.059 0.000 0.836 274 E CB -0.245 29.479 29.700 0.039 0.000 0.763 274 E HN 0.660 nan 8.360 nan 0.000 0.491 275 A N 1.360 124.233 122.820 0.089 0.000 2.067 275 A HA -0.075 4.247 4.320 0.004 0.000 0.217 275 A C 0.968 178.679 177.584 0.213 0.000 1.156 275 A CA 0.244 52.372 52.037 0.152 0.000 0.683 275 A CB 0.059 19.158 19.000 0.165 0.000 0.808 275 A HN -0.008 nan 8.150 nan 0.000 0.455 276 E N 1.761 122.035 120.200 0.125 0.000 2.694 276 E HA 0.056 4.408 4.350 0.004 0.000 0.250 276 E C -2.058 174.553 176.600 0.019 0.000 0.963 276 E CA -1.136 55.288 56.400 0.039 0.000 0.949 276 E CB 0.230 29.970 29.700 0.066 0.000 0.911 276 E HN 0.426 nan 8.360 nan 0.000 0.500 277 P HA 0.199 nan 4.420 nan 0.000 0.272 277 P C -2.363 174.869 177.300 -0.113 0.000 1.230 277 P CA -1.081 61.968 63.100 -0.085 0.000 0.788 277 P CB -0.007 31.633 31.700 -0.100 0.000 0.949 278 P HA 0.184 nan 4.420 nan 0.000 0.276 278 P C -0.501 176.795 177.300 -0.007 0.000 1.244 278 P CA -0.209 62.883 63.100 -0.013 0.000 0.801 278 P CB 0.295 31.958 31.700 -0.061 0.000 1.006 279 H N -0.922 118.106 119.070 -0.069 0.000 2.815 279 H HA 0.178 4.736 4.556 0.003 0.000 0.350 279 H C 0.128 175.453 175.328 -0.005 0.000 1.080 279 H CA -0.299 55.733 56.048 -0.027 0.000 1.433 279 H CB -0.287 29.468 29.762 -0.012 0.000 1.432 279 H HN 0.007 nan 8.280 nan 0.000 0.592 280 V N 4.578 124.590 119.914 0.163 0.000 2.432 280 V HA 0.067 4.189 4.120 0.004 0.000 0.275 280 V C -0.227 175.951 176.094 0.139 0.000 1.043 280 V CA -0.650 61.750 62.300 0.167 0.000 0.925 280 V CB 0.917 32.853 31.823 0.188 0.000 0.985 280 V HN 0.439 nan 8.190 nan 0.000 0.466 281 L N 6.734 128.024 121.223 0.112 0.000 2.276 281 L HA 0.559 4.901 4.340 0.004 0.000 0.286 281 L C -0.233 176.685 176.870 0.079 0.000 1.024 281 L CA 0.096 54.986 54.840 0.083 0.000 0.826 281 L CB 0.967 43.056 42.059 0.051 0.000 1.211 281 L HN 0.578 nan 8.230 nan 0.000 0.422 282 I N 1.989 122.610 120.570 0.085 0.000 2.433 282 I HA 0.455 4.627 4.170 0.004 0.000 0.292 282 I C -0.102 176.059 176.117 0.073 0.000 1.001 282 I CA -0.025 61.324 61.300 0.082 0.000 1.119 282 I CB 1.820 39.878 38.000 0.097 0.000 1.289 282 I HN 0.489 nan 8.210 nan 0.000 0.438 283 S N 6.746 122.481 115.700 0.059 0.000 2.585 283 S HA 0.426 4.899 4.470 0.004 0.000 0.277 283 S C -0.181 174.448 174.600 0.049 0.000 1.241 283 S CA -0.685 57.541 58.200 0.043 0.000 1.041 283 S CB 1.207 64.419 63.200 0.020 0.000 0.987 283 S HN 0.608 nan 8.310 nan 0.000 0.512 284 R N 3.157 123.676 120.500 0.030 0.000 2.347 284 R HA 0.207 4.550 4.340 0.004 0.000 0.304 284 R C -2.313 173.922 176.300 -0.107 0.000 1.072 284 R CA -1.470 54.625 56.100 -0.009 0.000 0.980 284 R CB 0.213 30.506 30.300 -0.013 0.000 0.986 284 R HN 0.402 nan 8.270 nan 0.000 0.448 285 P HA -0.046 nan 4.420 nan 0.000 0.268 285 P C -0.500 176.673 177.300 -0.212 0.000 1.204 285 P CA 0.022 63.011 63.100 -0.185 0.000 0.768 285 P CB 1.094 32.668 31.700 -0.210 0.000 0.842 286 S N 1.355 116.978 115.700 -0.127 0.000 3.864 286 S HA 0.458 4.930 4.470 0.004 0.000 0.202 286 S C -0.018 174.517 174.600 -0.108 0.000 1.402 286 S CA -0.029 58.108 58.200 -0.106 0.000 1.072 286 S CB -1.671 61.490 63.200 -0.065 0.000 1.383 286 S HN 0.735 nan 8.310 nan 0.000 0.458 287 A N 2.694 125.419 122.820 -0.159 0.000 2.567 287 A HA 0.660 4.982 4.320 0.004 0.000 0.291 287 A C -3.158 174.313 177.584 -0.188 0.000 1.048 287 A CA -1.316 50.642 52.037 -0.131 0.000 0.661 287 A CB 0.173 19.116 19.000 -0.094 0.000 1.288 287 A HN 0.417 nan 8.150 nan 0.000 0.424 288 P HA 0.413 nan 4.420 nan 0.000 0.268 288 P C -0.699 176.568 177.300 -0.055 0.000 1.205 288 P CA 0.181 63.236 63.100 -0.076 0.000 0.771 288 P CB 0.060 31.754 31.700 -0.010 0.000 0.858 289 F N 1.571 121.527 119.950 0.009 0.000 2.459 289 F HA 0.274 4.800 4.527 -0.002 0.000 0.346 289 F C 1.358 177.161 175.800 0.004 0.000 1.128 289 F CA 0.320 58.324 58.000 0.007 0.000 1.268 289 F CB 0.274 39.281 39.000 0.011 0.000 1.161 289 F HN 0.231 nan 8.300 nan 0.000 0.583 290 T N -0.951 113.767 114.554 0.274 0.000 2.924 290 T HA 0.276 4.629 4.350 0.004 0.000 0.291 290 T C 0.819 175.573 174.700 0.090 0.000 1.045 290 T CA -0.795 61.384 62.100 0.132 0.000 1.015 290 T CB 1.619 70.542 68.868 0.091 0.000 1.103 290 T HN 0.705 nan 8.240 nan 0.000 0.496 291 E N 0.701 120.923 120.200 0.037 0.000 2.147 291 E HA -0.250 4.102 4.350 0.004 0.000 0.199 291 E C 2.052 178.653 176.600 0.002 0.000 1.005 291 E CA 1.648 58.047 56.400 -0.002 0.000 0.810 291 E CB -0.428 29.267 29.700 -0.007 0.000 0.736 291 E HN 0.769 nan 8.360 nan 0.000 0.460 292 A N 0.714 123.552 122.820 0.029 0.000 1.854 292 A HA -0.171 4.151 4.320 0.004 0.000 0.214 292 A C 2.363 179.983 177.584 0.061 0.000 1.192 292 A CA 1.945 54.002 52.037 0.034 0.000 0.611 292 A CB -0.840 18.181 19.000 0.036 0.000 0.832 292 A HN 0.454 nan 8.150 nan 0.000 0.442 293 S N -0.525 115.246 115.700 0.118 0.000 2.382 293 S HA -0.210 4.262 4.470 0.004 0.000 0.228 293 S C 2.079 176.810 174.600 0.217 0.000 1.027 293 S CA 1.746 60.059 58.200 0.189 0.000 0.991 293 S CB -0.561 62.786 63.200 0.246 0.000 0.823 293 S HN 0.529 nan 8.310 nan 0.000 0.469 294 M N 0.336 119.984 119.600 0.080 0.000 2.099 294 M HA 0.014 4.496 4.480 0.004 0.000 0.262 294 M C 2.204 178.399 176.300 -0.174 0.000 1.067 294 M CA 1.466 56.567 55.300 -0.331 0.000 1.124 294 M CB -0.218 31.946 32.600 -0.727 0.000 1.353 294 M HN 0.235 nan 8.290 nan 0.000 0.410 295 M N -0.154 119.389 119.600 -0.096 0.000 2.149 295 M HA -0.246 4.236 4.480 0.004 0.000 0.261 295 M C 2.229 178.525 176.300 -0.006 0.000 1.064 295 M CA 1.567 56.840 55.300 -0.046 0.000 1.102 295 M CB -1.101 31.487 32.600 -0.021 0.000 1.369 295 M HN 0.446 nan 8.290 nan 0.000 0.408 296 M N -0.440 119.174 119.600 0.023 0.000 2.175 296 M HA -0.110 4.373 4.480 0.004 0.000 0.264 296 M C 2.076 178.414 176.300 0.063 0.000 1.063 296 M CA 1.469 56.803 55.300 0.057 0.000 1.119 296 M CB -0.574 32.072 32.600 0.078 0.000 1.377 296 M HN 0.162 nan 8.290 nan 0.000 0.415 297 S N 0.979 116.715 115.700 0.059 0.000 2.368 297 S HA -0.069 4.403 4.470 0.004 0.000 0.224 297 S C 1.928 176.536 174.600 0.014 0.000 1.029 297 S CA 1.040 59.279 58.200 0.065 0.000 0.988 297 S CB -0.262 63.004 63.200 0.110 0.000 0.838 297 S HN 0.488 nan 8.310 nan 0.000 0.462 298 L N 1.291 122.483 121.223 -0.051 0.000 2.056 298 L HA -0.108 4.235 4.340 0.004 0.000 0.207 298 L C 2.997 179.900 176.870 0.056 0.000 1.078 298 L CA 1.608 56.418 54.840 -0.050 0.000 0.749 298 L CB -1.337 40.652 42.059 -0.118 0.000 0.901 298 L HN 0.470 nan 8.230 nan 0.000 0.433 299 T N -2.621 111.970 114.554 0.063 0.000 2.821 299 T HA -0.237 4.115 4.350 0.004 0.000 0.267 299 T C 1.893 176.653 174.700 0.099 0.000 1.046 299 T CA 1.150 63.305 62.100 0.091 0.000 1.139 299 T CB -0.207 68.703 68.868 0.070 0.000 0.871 299 T HN 0.166 nan 8.240 nan 0.000 0.454 300 K N 0.279 120.735 120.400 0.093 0.000 2.063 300 K HA -0.039 4.283 4.320 0.004 0.000 0.208 300 K C 2.231 178.888 176.600 0.095 0.000 1.048 300 K CA 1.362 57.706 56.287 0.094 0.000 0.928 300 K CB -0.354 32.198 32.500 0.087 0.000 0.713 300 K HN 0.338 nan 8.250 nan 0.000 0.442 301 L N 0.545 121.831 121.223 0.105 0.000 2.027 301 L HA -0.054 4.289 4.340 0.004 0.000 0.206 301 L C 2.121 179.078 176.870 0.146 0.000 1.074 301 L CA 2.065 56.982 54.840 0.128 0.000 0.745 301 L CB -0.754 41.391 42.059 0.144 0.000 0.898 301 L HN 0.142 nan 8.230 nan 0.000 0.433 302 A N -0.593 122.324 122.820 0.160 0.000 1.883 302 A HA -0.314 4.008 4.320 0.004 0.000 0.217 302 A C 2.099 179.762 177.584 0.132 0.000 1.186 302 A CA 2.084 54.236 52.037 0.193 0.000 0.624 302 A CB -1.220 17.931 19.000 0.252 0.000 0.822 302 A HN 0.640 nan 8.150 nan 0.000 0.444 303 D N -0.763 119.690 120.400 0.089 0.000 2.097 303 D HA -0.154 4.489 4.640 0.004 0.000 0.195 303 D C 2.007 178.318 176.300 0.019 0.000 0.989 303 D CA 1.661 55.684 54.000 0.038 0.000 0.827 303 D CB -0.025 40.803 40.800 0.047 0.000 0.966 303 D HN 0.466 nan 8.370 nan 0.000 0.456 304 K N 0.190 120.612 120.400 0.037 0.000 2.057 304 K HA -0.139 4.184 4.320 0.004 0.000 0.207 304 K C 2.216 178.816 176.600 0.001 0.000 1.049 304 K CA 1.141 57.426 56.287 -0.003 0.000 0.931 304 K CB -0.144 32.391 32.500 0.059 0.000 0.714 304 K HN 0.345 nan 8.250 nan 0.000 0.440 305 E N 1.119 121.392 120.200 0.123 0.000 2.077 305 E HA -0.161 4.191 4.350 0.004 0.000 0.193 305 E C 2.192 178.877 176.600 0.142 0.000 0.989 305 E CA 0.827 57.341 56.400 0.190 0.000 0.800 305 E CB -0.178 29.628 29.700 0.177 0.000 0.746 305 E HN 0.217 nan 8.360 nan 0.000 0.452 306 L N 0.705 121.987 121.223 0.099 0.000 2.013 306 L HA -0.237 4.106 4.340 0.004 0.000 0.212 306 L C 2.535 179.428 176.870 0.039 0.000 1.073 306 L CA 0.956 55.841 54.840 0.076 0.000 0.753 306 L CB -0.477 41.578 42.059 -0.007 0.000 0.890 306 L HN 0.050 nan 8.230 nan 0.000 0.432 307 V N -0.868 119.021 119.914 -0.041 0.000 2.324 307 V HA -0.339 3.784 4.120 0.004 0.000 0.250 307 V C 2.473 178.533 176.094 -0.057 0.000 1.060 307 V CA 1.791 64.031 62.300 -0.100 0.000 1.042 307 V CB -0.828 30.866 31.823 -0.216 0.000 0.650 307 V HN 0.481 nan 8.190 nan 0.000 0.450 308 H N -1.325 117.789 119.070 0.072 0.000 2.395 308 H HA -0.013 4.545 4.556 0.004 0.000 0.299 308 H C 2.201 177.609 175.328 0.134 0.000 1.070 308 H CA 1.663 57.764 56.048 0.087 0.000 1.356 308 H CB -0.276 29.528 29.762 0.070 0.000 1.401 308 H HN 0.367 nan 8.280 nan 0.000 0.524 309 M N 0.584 120.342 119.600 0.263 0.000 2.144 309 M HA -0.163 4.320 4.480 0.004 0.000 0.260 309 M C 1.909 178.400 176.300 0.319 0.000 1.067 309 M CA 1.534 57.029 55.300 0.325 0.000 1.095 309 M CB -0.140 32.623 32.600 0.273 0.000 1.365 309 M HN 0.119 nan 8.290 nan 0.000 0.406 310 I N -0.584 120.087 120.570 0.168 0.000 2.315 310 I HA -0.257 3.916 4.170 0.004 0.000 0.248 310 I C 2.218 178.357 176.117 0.037 0.000 1.117 310 I CA 1.172 62.515 61.300 0.072 0.000 1.404 310 I CB -0.410 37.624 38.000 0.057 0.000 1.071 310 I HN 0.267 nan 8.210 nan 0.000 0.419 311 S N 0.037 115.797 115.700 0.100 0.000 2.387 311 S HA -0.198 4.274 4.470 0.004 0.000 0.226 311 S C 1.515 176.156 174.600 0.068 0.000 1.026 311 S CA 1.022 59.273 58.200 0.083 0.000 0.972 311 S CB -0.476 62.803 63.200 0.131 0.000 0.814 311 S HN 0.624 nan 8.310 nan 0.000 0.477 312 W N 3.039 124.311 121.300 -0.047 0.000 2.332 312 W HA -0.161 4.502 4.660 0.004 0.000 0.321 312 W C 2.449 178.852 176.519 -0.193 0.000 1.219 312 W CA 1.349 58.639 57.345 -0.092 0.000 1.277 312 W CB -1.037 28.376 29.460 -0.079 0.000 1.161 312 W HN 0.220 nan 8.180 nan 0.000 0.476 313 A N 0.942 123.310 122.820 -0.755 0.000 1.948 313 A HA -0.276 4.047 4.320 0.004 0.000 0.220 313 A C 1.987 178.913 177.584 -1.096 0.000 1.177 313 A CA 2.346 53.547 52.037 -1.395 0.000 0.636 313 A CB -0.873 17.301 19.000 -1.378 0.000 0.815 313 A HN 0.481 nan 8.150 nan 0.000 0.449 314 K N -0.307 119.796 120.400 -0.495 0.000 2.280 314 K HA -0.100 4.222 4.320 0.004 0.000 0.202 314 K C 1.532 178.069 176.600 -0.104 0.000 1.047 314 K CA 1.327 57.549 56.287 -0.108 0.000 0.942 314 K CB -0.113 32.393 32.500 0.011 0.000 0.739 314 K HN 0.471 nan 8.250 nan 0.000 0.457 315 K N 0.615 120.895 120.400 -0.200 0.000 2.426 315 K HA 0.117 4.440 4.320 0.004 0.000 0.193 315 K C 0.458 176.955 176.600 -0.171 0.000 1.028 315 K CA 0.130 56.340 56.287 -0.128 0.000 1.047 315 K CB 0.198 32.654 32.500 -0.073 0.000 0.821 315 K HN 0.094 nan 8.250 nan 0.000 0.513 316 I N 3.533 123.917 120.570 -0.309 0.000 2.517 316 I HA 0.034 4.207 4.170 0.004 0.000 0.285 316 I C -2.243 173.816 176.117 -0.096 0.000 1.106 316 I CA -2.183 58.958 61.300 -0.264 0.000 1.402 316 I CB 0.330 38.071 38.000 -0.432 0.000 1.399 316 I HN -0.260 nan 8.210 nan 0.000 0.535 317 P HA -0.070 nan 4.420 nan 0.000 0.255 317 P C 0.807 178.101 177.300 -0.009 0.000 1.161 317 P CA 0.975 64.053 63.100 -0.038 0.000 0.768 317 P CB 0.326 31.992 31.700 -0.057 0.000 0.746 318 G N 2.718 111.527 108.800 0.015 0.000 2.176 318 G HA2 -0.362 3.600 3.960 0.004 0.000 0.253 318 G HA3 -0.362 3.600 3.960 0.004 0.000 0.253 318 G C 0.702 175.621 174.900 0.033 0.000 0.979 318 G CA 0.145 45.258 45.100 0.022 0.000 0.641 318 G HN 0.509 nan 8.290 nan 0.000 0.530 319 F N 1.729 121.625 119.950 -0.090 0.000 2.163 319 F HA 0.094 4.623 4.527 0.004 0.000 0.297 319 F C 2.567 178.325 175.800 -0.070 0.000 1.094 319 F CA 2.385 60.325 58.000 -0.099 0.000 1.290 319 F CB -0.080 38.821 39.000 -0.164 0.000 1.017 319 F HN 0.392 nan 8.300 nan 0.000 0.483 320 V N -2.147 117.789 119.914 0.037 0.000 3.141 320 V HA -0.076 4.046 4.120 0.004 0.000 0.265 320 V C 1.452 177.487 176.094 -0.097 0.000 1.126 320 V CA 1.462 63.740 62.300 -0.038 0.000 1.141 320 V CB -0.838 31.010 31.823 0.041 0.000 0.743 320 V HN 0.172 nan 8.190 nan 0.000 0.492 321 E N 0.540 120.686 120.200 -0.089 0.000 2.489 321 E HA 0.321 4.674 4.350 0.004 0.000 0.193 321 E C 0.612 177.150 176.600 -0.103 0.000 1.057 321 E CA 0.042 56.399 56.400 -0.071 0.000 0.866 321 E CB -0.093 29.587 29.700 -0.032 0.000 0.916 321 E HN 0.650 nan 8.360 nan 0.000 0.500 322 L N 0.592 121.697 121.223 -0.197 0.000 2.439 322 L HA 0.248 4.590 4.340 0.004 0.000 0.259 322 L C 0.775 177.547 176.870 -0.163 0.000 1.129 322 L CA -0.783 53.940 54.840 -0.196 0.000 0.803 322 L CB 0.881 42.742 42.059 -0.329 0.000 1.161 322 L HN 0.017 nan 8.230 nan 0.000 0.462 323 S N 0.778 116.426 115.700 -0.087 0.000 2.579 323 S HA 0.140 4.612 4.470 0.004 0.000 0.275 323 S C 1.133 175.707 174.600 -0.043 0.000 1.345 323 S CA -0.606 57.581 58.200 -0.021 0.000 1.031 323 S CB 0.594 63.823 63.200 0.049 0.000 0.892 323 S HN 0.551 nan 8.310 nan 0.000 0.529 324 L N 1.013 122.229 121.223 -0.013 0.000 2.127 324 L HA -0.084 4.259 4.340 0.004 0.000 0.211 324 L C 2.056 178.836 176.870 -0.150 0.000 1.089 324 L CA 1.463 56.239 54.840 -0.107 0.000 0.757 324 L CB -0.703 41.272 42.059 -0.141 0.000 0.899 324 L HN 0.652 nan 8.230 nan 0.000 0.434 325 F N 0.112 120.036 119.950 -0.043 0.000 2.325 325 F HA -0.150 4.379 4.527 0.004 0.000 0.299 325 F C 2.332 178.119 175.800 -0.022 0.000 1.090 325 F CA 1.044 59.032 58.000 -0.021 0.000 1.392 325 F CB -0.309 38.684 39.000 -0.011 0.000 1.053 325 F HN 0.108 nan 8.300 nan 0.000 0.521 326 D N -0.196 120.261 120.400 0.094 0.000 2.103 326 D HA -0.138 4.505 4.640 0.004 0.000 0.199 326 D C 2.161 178.438 176.300 -0.037 0.000 0.978 326 D CA 0.996 55.012 54.000 0.026 0.000 0.829 326 D CB -0.422 40.364 40.800 -0.024 0.000 0.981 326 D HN 0.341 nan 8.370 nan 0.000 0.464 327 Q N 0.382 120.079 119.800 -0.171 0.000 2.112 327 Q HA -0.131 4.212 4.340 0.004 0.000 0.206 327 Q C 2.365 178.418 176.000 0.089 0.000 0.987 327 Q CA 1.081 56.757 55.803 -0.211 0.000 0.858 327 Q CB 0.021 28.537 28.738 -0.370 0.000 0.905 327 Q HN 0.143 nan 8.270 nan 0.000 0.420 328 V N 0.408 120.327 119.914 0.009 0.000 2.453 328 V HA -0.183 3.940 4.120 0.004 0.000 0.247 328 V C 2.246 178.387 176.094 0.078 0.000 1.048 328 V CA 1.341 63.657 62.300 0.026 0.000 1.049 328 V CB -0.484 31.287 31.823 -0.088 0.000 0.672 328 V HN 0.282 nan 8.190 nan 0.000 0.457 329 R N -0.244 120.308 120.500 0.087 0.000 2.075 329 R HA -0.085 4.258 4.340 0.004 0.000 0.232 329 R C 2.276 178.657 176.300 0.135 0.000 1.126 329 R CA 1.403 57.572 56.100 0.115 0.000 0.963 329 R CB -0.316 30.055 30.300 0.119 0.000 0.858 329 R HN 0.434 nan 8.270 nan 0.000 0.435 330 L N 0.517 121.827 121.223 0.145 0.000 1.994 330 L HA -0.224 4.118 4.340 0.004 0.000 0.208 330 L C 2.507 179.499 176.870 0.204 0.000 1.071 330 L CA 1.301 56.245 54.840 0.174 0.000 0.745 330 L CB -0.504 41.691 42.059 0.226 0.000 0.892 330 L HN 0.203 nan 8.230 nan 0.000 0.431 331 L N -0.468 120.890 121.223 0.226 0.000 1.994 331 L HA -0.222 4.121 4.340 0.004 0.000 0.208 331 L C 2.561 179.602 176.870 0.284 0.000 1.071 331 L CA 1.432 56.413 54.840 0.235 0.000 0.745 331 L CB -0.588 41.588 42.059 0.195 0.000 0.892 331 L HN 0.271 nan 8.230 nan 0.000 0.431 332 E N -0.745 119.588 120.200 0.222 0.000 2.267 332 E HA -0.220 4.132 4.350 0.004 0.000 0.197 332 E C 2.232 179.071 176.600 0.399 0.000 0.998 332 E CA 1.375 57.930 56.400 0.258 0.000 0.830 332 E CB -0.092 29.692 29.700 0.141 0.000 0.751 332 E HN 0.387 nan 8.360 nan 0.000 0.491 333 S N 0.136 116.004 115.700 0.280 0.000 2.478 333 S HA -0.050 4.422 4.470 0.004 0.000 0.222 333 S C 1.863 176.551 174.600 0.148 0.000 1.008 333 S CA 0.701 59.024 58.200 0.205 0.000 0.928 333 S CB 0.125 63.410 63.200 0.141 0.000 0.781 333 S HN 0.504 nan 8.310 nan 0.000 0.518 334 C N 1.279 120.685 119.300 0.176 0.000 3.386 334 C HA 0.527 4.990 4.460 0.004 0.000 0.279 334 C C 2.213 177.246 174.990 0.071 0.000 1.508 334 C CA -0.528 58.535 59.018 0.076 0.000 1.801 334 C CB -1.667 26.134 27.740 0.102 0.000 2.798 334 C HN 0.780 nan 8.230 nan 0.000 0.605 335 W N 1.593 122.948 121.300 0.092 0.000 2.317 335 W HA -0.220 4.441 4.660 0.002 0.000 0.318 335 W C 1.955 178.520 176.519 0.077 0.000 1.227 335 W CA 1.602 59.002 57.345 0.091 0.000 1.269 335 W CB -1.527 27.985 29.460 0.086 0.000 1.155 335 W HN 0.370 nan 8.180 nan 0.000 0.484 336 M N 2.023 121.054 119.600 -0.948 0.000 2.117 336 M HA -0.161 4.322 4.480 0.004 0.000 0.262 336 M C 2.113 178.239 176.300 -0.291 0.000 1.065 336 M CA 2.148 56.986 55.300 -0.770 0.000 1.114 336 M CB -0.758 31.164 32.600 -1.130 0.000 1.361 336 M HN 0.115 nan 8.290 nan 0.000 0.408 337 E N -1.056 119.010 120.200 -0.225 0.000 2.058 337 E HA -0.192 4.161 4.350 0.004 0.000 0.194 337 E C 1.949 178.522 176.600 -0.044 0.000 0.997 337 E CA 1.732 58.080 56.400 -0.087 0.000 0.801 337 E CB -0.405 29.270 29.700 -0.042 0.000 0.746 337 E HN 0.384 nan 8.360 nan 0.000 0.450 338 V N 1.658 121.559 119.914 -0.021 0.000 2.392 338 V HA -0.262 3.860 4.120 0.004 0.000 0.249 338 V C 2.306 178.372 176.094 -0.047 0.000 1.059 338 V CA 1.454 63.735 62.300 -0.031 0.000 1.051 338 V CB -0.449 31.395 31.823 0.034 0.000 0.658 338 V HN 0.270 nan 8.190 nan 0.000 0.455 339 L N -1.224 119.999 121.223 -0.000 0.000 2.027 339 L HA -0.208 4.135 4.340 0.004 0.000 0.206 339 L C 2.548 179.415 176.870 -0.005 0.000 1.074 339 L CA 1.852 56.707 54.840 0.026 0.000 0.745 339 L CB -0.453 41.663 42.059 0.095 0.000 0.898 339 L HN 0.305 nan 8.230 nan 0.000 0.433 340 M N -1.394 118.193 119.600 -0.022 0.000 2.213 340 M HA -0.238 4.244 4.480 0.004 0.000 0.263 340 M C 2.298 178.584 176.300 -0.025 0.000 1.062 340 M CA 1.546 56.826 55.300 -0.032 0.000 1.105 340 M CB -0.297 32.292 32.600 -0.019 0.000 1.385 340 M HN 0.237 nan 8.290 nan 0.000 0.417 341 M N 0.754 120.348 119.600 -0.010 0.000 2.159 341 M HA -0.024 4.459 4.480 0.004 0.000 0.263 341 M C 2.014 178.354 176.300 0.068 0.000 1.063 341 M CA 1.804 57.102 55.300 -0.004 0.000 1.110 341 M CB -0.990 31.589 32.600 -0.034 0.000 1.374 341 M HN 0.228 nan 8.290 nan 0.000 0.411 342 G N 0.093 108.927 108.800 0.057 0.000 2.418 342 G HA2 -0.214 3.748 3.960 0.004 0.000 0.217 342 G HA3 -0.214 3.748 3.960 0.004 0.000 0.217 342 G C 1.419 176.321 174.900 0.003 0.000 1.158 342 G CA 1.118 46.278 45.100 0.100 0.000 0.771 342 G HN 0.509 nan 8.290 nan 0.000 0.545 343 L N 0.457 121.633 121.223 -0.079 0.000 2.012 343 L HA -0.001 4.341 4.340 0.004 0.000 0.210 343 L C 2.818 179.569 176.870 -0.198 0.000 1.073 343 L CA 1.940 56.654 54.840 -0.209 0.000 0.748 343 L CB -0.492 41.371 42.059 -0.328 0.000 0.891 343 L HN 0.277 nan 8.230 nan 0.000 0.431 344 M N -1.822 117.707 119.600 -0.118 0.000 2.086 344 M HA -0.261 4.221 4.480 0.004 0.000 0.261 344 M C 2.229 178.478 176.300 -0.086 0.000 1.067 344 M CA 2.390 57.642 55.300 -0.080 0.000 1.116 344 M CB -0.882 31.713 32.600 -0.008 0.000 1.348 344 M HN 0.598 nan 8.290 nan 0.000 0.407 345 W N 1.928 123.038 121.300 -0.317 0.000 2.318 345 W HA -0.250 4.413 4.660 0.004 0.000 0.313 345 W C 1.955 178.279 176.519 -0.326 0.000 1.221 345 W CA 1.576 58.653 57.345 -0.446 0.000 1.266 345 W CB -0.301 28.592 29.460 -0.945 0.000 1.150 345 W HN 0.176 nan 8.180 nan 0.000 0.496 346 R N -0.013 120.239 120.500 -0.413 0.000 2.148 346 R HA -0.076 4.266 4.340 0.004 0.000 0.227 346 R C 2.156 178.256 176.300 -0.333 0.000 1.103 346 R CA 1.567 57.398 56.100 -0.448 0.000 0.983 346 R CB -0.413 29.726 30.300 -0.268 0.000 0.874 346 R HN 0.034 nan 8.270 nan 0.000 0.451 347 S N 0.638 116.183 115.700 -0.259 0.000 2.535 347 S HA 0.088 4.560 4.470 0.004 0.000 0.214 347 S C 1.610 176.148 174.600 -0.103 0.000 0.980 347 S CA -0.185 57.922 58.200 -0.155 0.000 0.907 347 S CB 0.133 63.226 63.200 -0.179 0.000 0.790 347 S HN 0.249 nan 8.310 nan 0.000 0.510 348 I N 2.141 122.597 120.570 -0.190 0.000 2.236 348 I HA -0.264 3.909 4.170 0.004 0.000 0.249 348 I C 0.951 176.972 176.117 -0.161 0.000 1.102 348 I CA 1.558 62.764 61.300 -0.156 0.000 1.365 348 I CB 0.073 37.943 38.000 -0.217 0.000 1.051 348 I HN 0.152 nan 8.210 nan 0.000 0.420 349 D N -0.877 119.392 120.400 -0.218 0.000 2.339 349 D HA 0.027 4.669 4.640 0.004 0.000 0.217 349 D C -0.070 175.926 176.300 -0.506 0.000 1.050 349 D CA 0.493 54.291 54.000 -0.337 0.000 0.856 349 D CB 0.008 40.544 40.800 -0.441 0.000 0.922 349 D HN 0.505 nan 8.370 nan 0.000 0.518 350 H N 0.541 119.525 119.070 -0.143 0.000 2.317 350 H HA 0.215 4.773 4.556 0.004 0.000 0.231 350 H C -2.235 173.038 175.328 -0.091 0.000 1.442 350 H CA -1.749 54.234 56.048 -0.110 0.000 1.336 350 H CB 0.459 30.152 29.762 -0.114 0.000 1.533 350 H HN -0.042 nan 8.280 nan 0.000 0.522 351 P HA -0.048 nan 4.420 nan 0.000 0.261 351 P C 1.168 178.463 177.300 -0.009 0.000 1.173 351 P CA 1.562 64.647 63.100 -0.025 0.000 0.760 351 P CB 0.952 32.628 31.700 -0.039 0.000 0.783 352 G N 2.469 111.261 108.800 -0.014 0.000 2.217 352 G HA2 -0.221 3.741 3.960 0.004 0.000 0.246 352 G HA3 -0.221 3.741 3.960 0.004 0.000 0.246 352 G C -0.003 174.888 174.900 -0.015 0.000 0.990 352 G CA 0.102 45.198 45.100 -0.008 0.000 0.627 352 G HN 0.610 nan 8.290 nan 0.000 0.522 353 K N -0.210 120.176 120.400 -0.023 0.000 2.318 353 K HA 0.732 5.055 4.320 0.004 0.000 0.249 353 K C -0.435 176.094 176.600 -0.119 0.000 0.942 353 K CA -0.875 55.382 56.287 -0.050 0.000 0.808 353 K CB 2.125 34.613 32.500 -0.020 0.000 1.189 353 K HN 0.090 nan 8.250 nan 0.000 0.428 354 L N 3.671 124.784 121.223 -0.183 0.000 2.265 354 L HA 0.347 4.689 4.340 0.004 0.000 0.289 354 L C -0.138 176.567 176.870 -0.276 0.000 1.033 354 L CA -0.727 53.910 54.840 -0.338 0.000 0.814 354 L CB 0.845 42.594 42.059 -0.517 0.000 1.203 354 L HN 0.475 nan 8.230 nan 0.000 0.423 355 I N 4.003 124.380 120.570 -0.323 0.000 2.204 355 I HA 0.010 4.182 4.170 0.004 0.000 0.285 355 I C 0.987 176.980 176.117 -0.207 0.000 1.112 355 I CA 0.120 61.280 61.300 -0.234 0.000 1.502 355 I CB -0.614 37.215 38.000 -0.286 0.000 1.499 355 I HN 0.609 nan 8.210 nan 0.000 0.661 356 F N 2.364 122.249 119.950 -0.109 0.000 2.120 356 F HA -0.123 4.407 4.527 0.006 0.000 0.300 356 F C 1.456 177.240 175.800 -0.026 0.000 1.095 356 F CA 1.178 59.143 58.000 -0.058 0.000 1.249 356 F CB -0.000 38.977 39.000 -0.039 0.000 0.995 356 F HN 0.451 nan 8.300 nan 0.000 0.480 357 A N -2.189 120.722 122.820 0.153 0.000 2.606 357 A HA 0.511 4.833 4.320 0.004 0.000 0.293 357 A C -2.073 175.532 177.584 0.035 0.000 1.082 357 A CA -1.181 50.913 52.037 0.094 0.000 0.685 357 A CB 0.431 19.504 19.000 0.121 0.000 1.284 357 A HN -0.166 nan 8.150 nan 0.000 0.408 358 P HA -0.172 nan 4.420 nan 0.000 0.215 358 P C 0.430 177.719 177.300 -0.020 0.000 1.163 358 P CA 2.005 65.087 63.100 -0.030 0.000 0.894 358 P CB 0.243 31.928 31.700 -0.026 0.000 0.791 359 D N -1.651 118.756 120.400 0.011 0.000 2.460 359 D HA 0.097 4.739 4.640 0.004 0.000 0.229 359 D C -0.360 175.972 176.300 0.054 0.000 1.170 359 D CA -0.016 53.995 54.000 0.019 0.000 0.827 359 D CB -0.660 40.148 40.800 0.013 0.000 0.973 359 D HN -0.104 nan 8.370 nan 0.000 0.496 360 L N 0.892 122.161 121.223 0.076 0.000 2.574 360 L HA 0.339 4.681 4.340 0.004 0.000 0.258 360 L C -1.431 175.527 176.870 0.146 0.000 1.520 360 L CA -0.596 54.324 54.840 0.133 0.000 0.775 360 L CB 1.085 43.235 42.059 0.151 0.000 1.028 360 L HN -0.251 nan 8.230 nan 0.000 0.516 361 V N 3.417 123.387 119.914 0.095 0.000 2.368 361 V HA 0.353 4.475 4.120 0.004 0.000 0.266 361 V C 0.272 176.424 176.094 0.096 0.000 1.045 361 V CA -0.215 62.119 62.300 0.057 0.000 0.899 361 V CB 0.998 32.816 31.823 -0.009 0.000 1.006 361 V HN 0.353 nan 8.190 nan 0.000 0.470 362 L N 4.271 125.558 121.223 0.107 0.000 2.317 362 L HA 0.620 4.962 4.340 0.004 0.000 0.281 362 L C -0.370 176.507 176.870 0.012 0.000 1.024 362 L CA -0.667 54.222 54.840 0.081 0.000 0.810 362 L CB 1.734 43.821 42.059 0.046 0.000 1.240 362 L HN 0.447 nan 8.230 nan 0.000 0.427 363 D N 0.666 121.108 120.400 0.069 0.000 2.277 363 D HA 0.216 4.859 4.640 0.004 0.000 0.250 363 D C 0.945 177.316 176.300 0.118 0.000 1.032 363 D CA -0.539 53.497 54.000 0.060 0.000 0.947 363 D CB 1.381 42.223 40.800 0.070 0.000 1.159 363 D HN 0.297 nan 8.370 nan 0.000 0.460 364 R N 0.796 121.354 120.500 0.097 0.000 2.276 364 R HA -0.167 4.176 4.340 0.004 0.000 0.243 364 R C 0.028 176.438 176.300 0.184 0.000 1.161 364 R CA 1.371 57.562 56.100 0.153 0.000 1.007 364 R CB 0.110 30.462 30.300 0.086 0.000 0.867 364 R HN 0.510 nan 8.270 nan 0.000 0.472 365 D N -0.686 119.804 120.400 0.150 0.000 2.394 365 D HA -0.047 4.595 4.640 0.004 0.000 0.226 365 D C 1.443 177.824 176.300 0.136 0.000 0.990 365 D CA 0.094 54.165 54.000 0.117 0.000 0.902 365 D CB 0.060 40.909 40.800 0.082 0.000 1.038 365 D HN 0.151 nan 8.370 nan 0.000 0.499 366 E N 1.060 121.371 120.200 0.185 0.000 2.253 366 E HA -0.163 4.189 4.350 0.004 0.000 0.202 366 E C 1.795 178.477 176.600 0.137 0.000 1.014 366 E CA 0.904 57.420 56.400 0.192 0.000 0.823 366 E CB -0.413 29.426 29.700 0.231 0.000 0.736 366 E HN 0.256 nan 8.360 nan 0.000 0.478 367 G N 1.721 110.617 108.800 0.160 0.000 3.061 367 G HA2 -0.161 3.801 3.960 0.004 0.000 0.208 367 G HA3 -0.161 3.801 3.960 0.004 0.000 0.208 367 G C 1.364 176.135 174.900 -0.214 0.000 1.175 367 G CA 0.331 45.255 45.100 -0.294 0.000 0.812 367 G HN 0.334 nan 8.290 nan 0.000 0.523 368 K N -0.888 119.472 120.400 -0.067 0.000 2.296 368 K HA 0.044 4.366 4.320 0.004 0.000 0.200 368 K C 1.802 178.375 176.600 -0.045 0.000 1.048 368 K CA 0.775 57.035 56.287 -0.046 0.000 0.966 368 K CB -0.432 32.070 32.500 0.003 0.000 0.754 368 K HN 0.173 nan 8.250 nan 0.000 0.466 369 C N 1.456 120.729 119.300 -0.044 0.000 2.500 369 C HA 0.157 4.619 4.460 0.004 0.000 0.273 369 C C 0.691 175.646 174.990 -0.058 0.000 1.428 369 C CA -0.489 58.514 59.018 -0.025 0.000 1.766 369 C CB -0.544 27.205 27.740 0.015 0.000 1.817 369 C HN 0.183 nan 8.230 nan 0.000 0.543 370 V N 1.272 121.118 119.914 -0.113 0.000 2.444 370 V HA 0.248 4.371 4.120 0.004 0.000 0.294 370 V C -0.092 175.961 176.094 -0.069 0.000 1.022 370 V CA -0.657 61.587 62.300 -0.094 0.000 0.850 370 V CB 1.483 33.223 31.823 -0.139 0.000 0.992 370 V HN 0.334 nan 8.190 nan 0.000 0.426 371 E N 3.366 123.563 120.200 -0.005 0.000 2.493 371 E HA 0.284 4.636 4.350 0.004 0.000 0.255 371 E C 1.346 178.017 176.600 0.118 0.000 0.999 371 E CA 1.090 57.502 56.400 0.020 0.000 0.934 371 E CB 0.292 29.998 29.700 0.010 0.000 0.940 371 E HN 1.118 nan 8.360 nan 0.000 0.473 372 G N 4.511 113.325 108.800 0.025 0.000 2.189 372 G HA2 -0.315 3.647 3.960 0.004 0.000 0.267 372 G HA3 -0.315 3.647 3.960 0.004 0.000 0.267 372 G C 0.731 175.493 174.900 -0.230 0.000 0.975 372 G CA 0.394 45.501 45.100 0.012 0.000 0.644 372 G HN 0.669 nan 8.290 nan 0.000 0.537 373 I N -0.167 120.160 120.570 -0.405 0.000 3.059 373 I HA 0.099 4.272 4.170 0.004 0.000 0.270 373 I C 2.452 178.158 176.117 -0.685 0.000 1.238 373 I CA 0.802 61.645 61.300 -0.761 0.000 1.478 373 I CB -0.020 37.494 38.000 -0.811 0.000 1.097 373 I HN 0.287 nan 8.210 nan 0.000 0.455 374 L N 1.204 122.153 121.223 -0.456 0.000 2.042 374 L HA -0.264 4.079 4.340 0.004 0.000 0.210 374 L C 2.321 179.113 176.870 -0.129 0.000 1.076 374 L CA 2.064 56.730 54.840 -0.290 0.000 0.749 374 L CB -0.769 41.199 42.059 -0.151 0.000 0.893 374 L HN 0.292 nan 8.230 nan 0.000 0.432 375 E N -0.422 119.702 120.200 -0.125 0.000 2.085 375 E HA -0.246 4.106 4.350 0.004 0.000 0.194 375 E C 2.217 178.789 176.600 -0.046 0.000 0.994 375 E CA 1.867 58.228 56.400 -0.066 0.000 0.801 375 E CB -0.218 29.442 29.700 -0.066 0.000 0.743 375 E HN 0.650 nan 8.360 nan 0.000 0.453 376 I N 0.262 120.780 120.570 -0.087 0.000 2.315 376 I HA -0.216 3.957 4.170 0.004 0.000 0.248 376 I C 2.072 178.293 176.117 0.174 0.000 1.117 376 I CA 0.526 61.819 61.300 -0.012 0.000 1.404 376 I CB -0.344 37.614 38.000 -0.069 0.000 1.071 376 I HN 0.126 nan 8.210 nan 0.000 0.419 377 F N 1.690 121.612 119.950 -0.047 0.000 2.102 377 F HA -0.221 4.311 4.527 0.009 0.000 0.298 377 F C 2.399 178.189 175.800 -0.016 0.000 1.105 377 F CA 1.212 59.211 58.000 -0.002 0.000 1.239 377 F CB -1.025 37.980 39.000 0.009 0.000 0.991 377 F HN 0.147 nan 8.300 nan 0.000 0.474 378 D N -0.378 120.131 120.400 0.182 0.000 2.149 378 D HA -0.209 4.433 4.640 0.004 0.000 0.198 378 D C 2.495 178.818 176.300 0.038 0.000 0.990 378 D CA 1.134 55.183 54.000 0.081 0.000 0.839 378 D CB -0.368 40.460 40.800 0.047 0.000 0.948 378 D HN 0.262 nan 8.370 nan 0.000 0.460 379 M N 0.031 119.648 119.600 0.028 0.000 2.067 379 M HA -0.134 4.349 4.480 0.004 0.000 0.260 379 M C 2.365 178.670 176.300 0.008 0.000 1.069 379 M CA 1.130 56.426 55.300 -0.006 0.000 1.117 379 M CB -0.232 32.338 32.600 -0.050 0.000 1.334 379 M HN -0.008 nan 8.290 nan 0.000 0.407 380 L N -0.127 121.111 121.223 0.024 0.000 2.079 380 L HA -0.245 4.097 4.340 0.004 0.000 0.210 380 L C 2.329 179.189 176.870 -0.016 0.000 1.081 380 L CA 1.143 55.984 54.840 0.001 0.000 0.752 380 L CB -0.667 41.374 42.059 -0.030 0.000 0.896 380 L HN 0.346 nan 8.230 nan 0.000 0.433 381 L N -0.612 120.600 121.223 -0.019 0.000 2.056 381 L HA -0.173 4.170 4.340 0.004 0.000 0.207 381 L C 2.884 179.746 176.870 -0.013 0.000 1.078 381 L CA 1.087 55.911 54.840 -0.026 0.000 0.749 381 L CB -0.649 41.398 42.059 -0.019 0.000 0.901 381 L HN 0.239 nan 8.230 nan 0.000 0.433 382 A N -0.263 122.547 122.820 -0.017 0.000 1.902 382 A HA -0.201 4.122 4.320 0.004 0.000 0.217 382 A C 2.334 179.886 177.584 -0.053 0.000 1.181 382 A CA 2.347 54.360 52.037 -0.040 0.000 0.623 382 A CB -0.929 18.038 19.000 -0.055 0.000 0.818 382 A HN 0.420 nan 8.150 nan 0.000 0.443 383 T N -0.544 113.995 114.554 -0.025 0.000 2.867 383 T HA -0.094 4.258 4.350 0.004 0.000 0.268 383 T C 1.938 176.703 174.700 0.108 0.000 1.057 383 T CA 1.782 63.880 62.100 -0.004 0.000 1.136 383 T CB -0.492 68.434 68.868 0.096 0.000 0.874 383 T HN 0.513 nan 8.240 nan 0.000 0.466 384 T N 1.583 116.211 114.554 0.123 0.000 2.701 384 T HA -0.088 4.265 4.350 0.004 0.000 0.263 384 T C 2.325 177.092 174.700 0.110 0.000 1.040 384 T CA 1.427 63.624 62.100 0.161 0.000 1.147 384 T CB -0.524 68.366 68.868 0.037 0.000 0.865 384 T HN 0.396 nan 8.240 nan 0.000 0.426 385 S N 0.540 116.258 115.700 0.030 0.000 2.402 385 S HA -0.176 4.296 4.470 0.004 0.000 0.233 385 S C 2.192 176.788 174.600 -0.007 0.000 1.030 385 S CA 1.298 59.500 58.200 0.003 0.000 1.003 385 S CB -0.200 62.987 63.200 -0.021 0.000 0.813 385 S HN 0.199 nan 8.310 nan 0.000 0.477 386 R N 0.046 120.518 120.500 -0.047 0.000 2.075 386 R HA 0.118 4.461 4.340 0.004 0.000 0.232 386 R C 1.723 177.946 176.300 -0.130 0.000 1.126 386 R CA 1.718 57.733 56.100 -0.142 0.000 0.963 386 R CB -0.959 29.176 30.300 -0.276 0.000 0.858 386 R HN 0.505 nan 8.270 nan 0.000 0.435 387 F N 0.020 119.982 119.950 0.020 0.000 2.325 387 F HA 0.097 4.626 4.527 0.003 0.000 0.299 387 F C 2.374 178.201 175.800 0.045 0.000 1.090 387 F CA 1.109 59.139 58.000 0.051 0.000 1.392 387 F CB -0.301 38.750 39.000 0.085 0.000 1.053 387 F HN 0.033 nan 8.300 nan 0.000 0.521 388 R N 1.266 121.880 120.500 0.189 0.000 2.070 388 R HA -0.196 4.147 4.340 0.004 0.000 0.233 388 R C 2.176 178.513 176.300 0.061 0.000 1.137 388 R CA 2.187 58.343 56.100 0.094 0.000 0.945 388 R CB -0.423 29.899 30.300 0.036 0.000 0.845 388 R HN 0.459 nan 8.270 nan 0.000 0.430 389 E N 0.468 120.688 120.200 0.033 0.000 2.110 389 E HA -0.205 4.147 4.350 0.004 0.000 0.193 389 E C 2.087 178.704 176.600 0.028 0.000 0.988 389 E CA 1.066 57.474 56.400 0.014 0.000 0.804 389 E CB -0.428 29.266 29.700 -0.009 0.000 0.745 389 E HN 0.399 nan 8.360 nan 0.000 0.458 390 L N 0.670 121.920 121.223 0.046 0.000 2.456 390 L HA -0.021 4.322 4.340 0.004 0.000 0.224 390 L C 0.444 177.368 176.870 0.090 0.000 1.148 390 L CA 0.644 55.520 54.840 0.060 0.000 0.825 390 L CB -0.412 41.694 42.059 0.077 0.000 0.937 390 L HN 0.099 nan 8.230 nan 0.000 0.450 391 K N 0.417 120.879 120.400 0.104 0.000 3.239 391 K HA -0.195 4.127 4.320 0.004 0.000 0.270 391 K C -0.093 176.605 176.600 0.163 0.000 1.049 391 K CA 0.033 56.385 56.287 0.109 0.000 0.769 391 K CB -1.738 30.804 32.500 0.069 0.000 1.305 391 K HN 0.080 nan 8.250 nan 0.000 0.469 392 L N 1.678 123.043 121.223 0.237 0.000 2.593 392 L HA -0.117 4.225 4.340 0.004 0.000 0.287 392 L C 0.544 177.588 176.870 0.290 0.000 1.243 392 L CA 1.282 56.283 54.840 0.269 0.000 0.890 392 L CB 0.433 42.690 42.059 0.329 0.000 1.134 392 L HN 0.113 nan 8.230 nan 0.000 0.502 393 Q N 3.716 123.621 119.800 0.175 0.000 2.226 393 Q HA 0.101 4.443 4.340 0.004 0.000 0.256 393 Q C 0.875 176.862 176.000 -0.021 0.000 0.962 393 Q CA -0.349 55.552 55.803 0.163 0.000 0.887 393 Q CB 1.148 29.946 28.738 0.101 0.000 1.282 393 Q HN 0.771 nan 8.270 nan 0.000 0.449 394 H N 2.080 121.069 119.070 -0.135 0.000 2.390 394 H HA -0.122 4.436 4.556 0.004 0.000 0.298 394 H C 0.649 175.826 175.328 -0.251 0.000 1.106 394 H CA 1.827 57.584 56.048 -0.485 0.000 1.297 394 H CB 0.695 30.420 29.762 -0.061 0.000 1.375 394 H HN 0.429 nan 8.280 nan 0.000 0.509 395 K N 0.058 120.364 120.400 -0.157 0.000 2.366 395 K HA -0.047 4.275 4.320 0.004 0.000 0.198 395 K C 2.015 178.536 176.600 -0.131 0.000 1.044 395 K CA 0.744 56.938 56.287 -0.156 0.000 0.973 395 K CB 0.242 32.746 32.500 0.008 0.000 0.767 395 K HN 0.495 nan 8.250 nan 0.000 0.475 396 E N -0.041 120.098 120.200 -0.102 0.000 2.112 396 E HA -0.169 4.183 4.350 0.004 0.000 0.190 396 E C 1.683 178.202 176.600 -0.134 0.000 0.979 396 E CA 0.695 57.057 56.400 -0.063 0.000 0.814 396 E CB -0.100 29.601 29.700 0.001 0.000 0.762 396 E HN 0.283 nan 8.360 nan 0.000 0.460 397 Y N 1.950 122.017 120.300 -0.388 0.000 2.128 397 Y HA -0.243 4.309 4.550 0.004 0.000 0.284 397 Y C 1.867 177.499 175.900 -0.446 0.000 1.154 397 Y CA 1.428 59.211 58.100 -0.529 0.000 1.149 397 Y CB -0.347 37.502 38.460 -1.018 0.000 0.976 397 Y HN -0.060 nan 8.280 nan 0.000 0.505 398 L N -0.992 119.841 121.223 -0.649 0.000 2.012 398 L HA -0.314 4.028 4.340 0.004 0.000 0.210 398 L C 2.637 179.307 176.870 -0.333 0.000 1.073 398 L CA 1.648 56.139 54.840 -0.581 0.000 0.748 398 L CB -0.923 40.899 42.059 -0.396 0.000 0.891 398 L HN 0.385 nan 8.230 nan 0.000 0.431 399 C N -1.282 117.888 119.300 -0.217 0.000 2.446 399 C HA -0.097 4.366 4.460 0.004 0.000 0.277 399 C C 2.811 177.737 174.990 -0.106 0.000 1.275 399 C CA 0.204 59.154 59.018 -0.113 0.000 1.727 399 C CB -0.465 27.242 27.740 -0.054 0.000 2.010 399 C HN 0.337 nan 8.230 nan 0.000 0.486 400 V N 1.191 121.021 119.914 -0.141 0.000 2.343 400 V HA -0.232 3.890 4.120 0.004 0.000 0.247 400 V C 2.617 178.639 176.094 -0.120 0.000 1.051 400 V CA 1.900 64.142 62.300 -0.097 0.000 1.036 400 V CB -0.669 31.106 31.823 -0.080 0.000 0.654 400 V HN 0.550 nan 8.190 nan 0.000 0.451 401 K N 0.106 120.346 120.400 -0.267 0.000 2.032 401 K HA -0.203 4.120 4.320 0.004 0.000 0.209 401 K C 2.212 178.859 176.600 0.079 0.000 1.048 401 K CA 1.709 57.850 56.287 -0.244 0.000 0.927 401 K CB -0.303 31.823 32.500 -0.623 0.000 0.712 401 K HN 0.444 nan 8.250 nan 0.000 0.441 402 A N 1.018 123.916 122.820 0.131 0.000 1.930 402 A HA -0.152 4.171 4.320 0.004 0.000 0.217 402 A C 2.120 179.738 177.584 0.055 0.000 1.175 402 A CA 1.552 53.686 52.037 0.162 0.000 0.627 402 A CB -0.406 18.619 19.000 0.042 0.000 0.815 402 A HN 0.317 nan 8.150 nan 0.000 0.443 403 M N -0.521 119.092 119.600 0.020 0.000 2.117 403 M HA -0.093 4.389 4.480 0.004 0.000 0.262 403 M C 2.013 178.334 176.300 0.034 0.000 1.065 403 M CA 1.450 56.758 55.300 0.014 0.000 1.114 403 M CB -0.545 32.058 32.600 0.004 0.000 1.361 403 M HN 0.383 nan 8.290 nan 0.000 0.408 404 I N 0.100 120.698 120.570 0.047 0.000 2.208 404 I HA -0.303 3.869 4.170 0.004 0.000 0.245 404 I C 2.460 178.626 176.117 0.082 0.000 1.097 404 I CA 1.048 62.382 61.300 0.057 0.000 1.363 404 I CB -0.494 37.538 38.000 0.053 0.000 1.051 404 I HN 0.300 nan 8.210 nan 0.000 0.413 405 L N 0.972 122.267 121.223 0.119 0.000 1.994 405 L HA -0.156 4.186 4.340 0.004 0.000 0.208 405 L C 2.194 179.114 176.870 0.083 0.000 1.071 405 L CA 1.895 56.805 54.840 0.117 0.000 0.745 405 L CB -0.519 41.585 42.059 0.074 0.000 0.892 405 L HN 0.125 nan 8.230 nan 0.000 0.431 406 L N -0.314 120.940 121.223 0.052 0.000 2.465 406 L HA -0.083 4.259 4.340 0.004 0.000 0.224 406 L C 1.853 178.742 176.870 0.031 0.000 1.145 406 L CA 0.940 55.809 54.840 0.049 0.000 0.834 406 L CB -0.592 41.481 42.059 0.023 0.000 0.944 406 L HN 0.506 nan 8.230 nan 0.000 0.451 407 N N -0.361 118.355 118.700 0.027 0.000 2.203 407 N HA -0.035 4.707 4.740 0.004 0.000 0.207 407 N C 1.383 176.901 175.510 0.015 0.000 1.130 407 N CA 0.349 53.403 53.050 0.007 0.000 0.861 407 N CB 0.462 38.951 38.487 0.003 0.000 1.005 407 N HN 0.210 nan 8.380 nan 0.000 0.507 408 S N -0.680 115.044 115.700 0.040 0.000 2.561 408 S HA 0.004 4.476 4.470 0.004 0.000 0.225 408 S C 0.660 175.287 174.600 0.045 0.000 0.977 408 S CA -0.319 57.910 58.200 0.048 0.000 0.926 408 S CB 0.068 63.314 63.200 0.077 0.000 0.769 408 S HN 0.201 nan 8.310 nan 0.000 0.533 409 S N 0.339 116.057 115.700 0.031 0.000 2.707 409 S HA 0.510 4.982 4.470 0.004 0.000 0.303 409 S C 0.624 175.206 174.600 -0.029 0.000 1.132 409 S CA -0.813 57.404 58.200 0.028 0.000 1.046 409 S CB 1.003 64.236 63.200 0.056 0.000 1.004 409 S HN 0.233 nan 8.310 nan 0.000 0.483 410 M N 3.260 122.826 119.600 -0.058 0.000 2.082 410 M HA -0.037 4.445 4.480 0.004 0.000 0.258 410 M C -0.259 175.773 176.300 -0.447 0.000 1.069 410 M CA 1.883 57.040 55.300 -0.240 0.000 1.102 410 M CB -0.147 32.342 32.600 -0.185 0.000 1.336 410 M HN 0.771 nan 8.290 nan 0.000 0.404 422 S N -0.572 115.133 115.700 0.008 0.000 2.442 422 S HA -0.041 4.432 4.470 0.004 0.000 0.236 422 S C 1.654 176.270 174.600 0.027 0.000 1.007 422 S CA 2.047 60.251 58.200 0.008 0.000 0.965 422 S CB -0.289 62.913 63.200 0.003 0.000 0.773 422 S HN 0.299 nan 8.310 nan 0.000 0.504 423 S N 0.676 116.409 115.700 0.056 0.000 2.436 423 S HA 0.131 4.603 4.470 0.004 0.000 0.228 423 S C 1.830 176.485 174.600 0.091 0.000 1.014 423 S CA 0.438 58.698 58.200 0.100 0.000 0.950 423 S CB -0.088 63.231 63.200 0.199 0.000 0.784 423 S HN 0.488 nan 8.310 nan 0.000 0.504 424 R N 1.554 122.096 120.500 0.070 0.000 2.115 424 R HA 0.109 4.451 4.340 0.004 0.000 0.230 424 R C 2.168 178.509 176.300 0.069 0.000 1.111 424 R CA 0.854 56.990 56.100 0.060 0.000 0.976 424 R CB -0.055 30.261 30.300 0.025 0.000 0.870 424 R HN 0.160 nan 8.270 nan 0.000 0.445 425 K N 0.379 120.812 120.400 0.055 0.000 2.057 425 K HA -0.106 4.217 4.320 0.004 0.000 0.206 425 K C 1.969 178.615 176.600 0.077 0.000 1.050 425 K CA 0.835 57.167 56.287 0.074 0.000 0.935 425 K CB -0.365 32.154 32.500 0.031 0.000 0.715 425 K HN 0.114 nan 8.250 nan 0.000 0.439 426 L N 1.348 122.598 121.223 0.045 0.000 2.017 426 L HA -0.126 4.217 4.340 0.004 0.000 0.208 426 L C 2.247 179.136 176.870 0.031 0.000 1.073 426 L CA 1.980 56.837 54.840 0.028 0.000 0.745 426 L CB -0.784 41.287 42.059 0.020 0.000 0.894 426 L HN 0.134 nan 8.230 nan 0.000 0.432 427 A N -1.413 121.432 122.820 0.043 0.000 1.873 427 A HA -0.291 4.031 4.320 0.004 0.000 0.215 427 A C 2.313 179.937 177.584 0.067 0.000 1.186 427 A CA 1.669 53.726 52.037 0.035 0.000 0.616 427 A CB -1.123 17.899 19.000 0.037 0.000 0.823 427 A HN 0.727 nan 8.150 nan 0.000 0.442 428 H N -0.540 118.527 119.070 -0.004 0.000 2.456 428 H HA 0.018 4.576 4.556 0.004 0.000 0.296 428 H C 1.662 176.985 175.328 -0.009 0.000 1.079 428 H CA 1.692 57.737 56.048 -0.006 0.000 1.322 428 H CB -0.182 29.577 29.762 -0.005 0.000 1.388 428 H HN 0.382 nan 8.280 nan 0.000 0.538 429 L N -0.878 120.321 121.223 -0.041 0.000 2.034 429 L HA -0.080 4.262 4.340 0.004 0.000 0.203 429 L C 2.213 179.032 176.870 -0.085 0.000 1.074 429 L CA 0.967 55.751 54.840 -0.094 0.000 0.748 429 L CB -0.327 41.724 42.059 -0.014 0.000 0.905 429 L HN 0.353 nan 8.230 nan 0.000 0.439 430 L N 0.266 121.465 121.223 -0.039 0.000 2.129 430 L HA -0.286 4.056 4.340 0.004 0.000 0.212 430 L C 2.149 178.992 176.870 -0.046 0.000 1.087 430 L CA 1.816 56.637 54.840 -0.032 0.000 0.757 430 L CB -1.161 40.886 42.059 -0.019 0.000 0.896 430 L HN 0.346 nan 8.230 nan 0.000 0.434 431 N N -0.270 118.396 118.700 -0.057 0.000 2.188 431 N HA -0.129 4.613 4.740 0.004 0.000 0.184 431 N C 1.740 177.196 175.510 -0.090 0.000 1.018 431 N CA 1.290 54.306 53.050 -0.057 0.000 0.858 431 N CB 0.101 38.566 38.487 -0.035 0.000 0.989 431 N HN 0.532 nan 8.380 nan 0.000 0.426 432 A N 0.513 123.238 122.820 -0.159 0.000 1.930 432 A HA -0.048 4.274 4.320 0.004 0.000 0.217 432 A C 2.456 179.979 177.584 -0.101 0.000 1.175 432 A CA 1.190 53.128 52.037 -0.165 0.000 0.627 432 A CB -0.576 18.284 19.000 -0.234 0.000 0.815 432 A HN 0.163 nan 8.150 nan 0.000 0.443 433 V N -0.531 119.333 119.914 -0.083 0.000 2.379 433 V HA -0.178 3.945 4.120 0.004 0.000 0.245 433 V C 2.668 178.745 176.094 -0.030 0.000 1.044 433 V CA 2.305 64.571 62.300 -0.057 0.000 1.036 433 V CB -1.285 30.508 31.823 -0.051 0.000 0.664 433 V HN 0.562 nan 8.190 nan 0.000 0.453 434 T N -0.488 114.051 114.554 -0.025 0.000 2.746 434 T HA -0.228 4.125 4.350 0.004 0.000 0.267 434 T C 1.823 176.531 174.700 0.013 0.000 1.039 434 T CA 1.736 63.834 62.100 -0.003 0.000 1.142 434 T CB -0.383 68.483 68.868 -0.004 0.000 0.866 434 T HN 0.478 nan 8.240 nan 0.000 0.444 435 D N 0.778 121.180 120.400 0.003 0.000 2.219 435 D HA -0.005 4.637 4.640 0.004 0.000 0.205 435 D C 2.207 178.544 176.300 0.061 0.000 0.970 435 D CA 0.909 54.924 54.000 0.026 0.000 0.851 435 D CB -0.007 40.792 40.800 -0.001 0.000 0.943 435 D HN 0.394 nan 8.370 nan 0.000 0.488 436 A N 0.694 123.532 122.820 0.030 0.000 1.897 436 A HA -0.109 4.213 4.320 0.004 0.000 0.215 436 A C 2.151 179.833 177.584 0.164 0.000 1.181 436 A CA 0.794 52.867 52.037 0.061 0.000 0.620 436 A CB -0.632 18.357 19.000 -0.018 0.000 0.821 436 A HN 0.322 nan 8.150 nan 0.000 0.443 437 L N 0.171 121.448 121.223 0.091 0.000 2.046 437 L HA -0.108 4.234 4.340 0.004 0.000 0.208 437 L C 2.287 179.215 176.870 0.097 0.000 1.077 437 L CA 1.978 56.866 54.840 0.081 0.000 0.747 437 L CB -0.671 41.410 42.059 0.037 0.000 0.896 437 L HN 0.136 nan 8.230 nan 0.000 0.432 438 V N -1.190 118.784 119.914 0.099 0.000 2.343 438 V HA -0.294 3.829 4.120 0.004 0.000 0.247 438 V C 2.177 178.340 176.094 0.114 0.000 1.051 438 V CA 1.985 64.336 62.300 0.085 0.000 1.036 438 V CB -1.027 30.843 31.823 0.078 0.000 0.654 438 V HN 0.784 nan 8.190 nan 0.000 0.451 439 W N 0.595 121.889 121.300 -0.010 0.000 2.355 439 W HA -0.204 4.459 4.660 0.004 0.000 0.309 439 W C 2.284 178.799 176.519 -0.006 0.000 1.206 439 W CA 2.189 59.529 57.345 -0.008 0.000 1.284 439 W CB -0.433 29.020 29.460 -0.012 0.000 1.145 439 W HN 0.046 nan 8.180 nan 0.000 0.502 440 V N 1.381 121.371 119.914 0.127 0.000 2.343 440 V HA -0.340 3.782 4.120 0.004 0.000 0.247 440 V C 2.249 178.243 176.094 -0.166 0.000 1.051 440 V CA 2.152 64.394 62.300 -0.097 0.000 1.036 440 V CB -0.902 30.983 31.823 0.103 0.000 0.654 440 V HN 0.247 nan 8.190 nan 0.000 0.451 441 I N 0.338 120.864 120.570 -0.072 0.000 2.286 441 I HA -0.241 3.932 4.170 0.004 0.000 0.248 441 I C 2.658 178.705 176.117 -0.116 0.000 1.115 441 I CA 1.439 62.700 61.300 -0.065 0.000 1.392 441 I CB -0.585 37.405 38.000 -0.017 0.000 1.065 441 I HN 0.306 nan 8.210 nan 0.000 0.418 442 A N 0.766 123.493 122.820 -0.156 0.000 1.902 442 A HA -0.184 4.139 4.320 0.004 0.000 0.217 442 A C 2.144 179.574 177.584 -0.257 0.000 1.181 442 A CA 1.368 53.299 52.037 -0.177 0.000 0.623 442 A CB -0.329 18.571 19.000 -0.167 0.000 0.818 442 A HN 0.191 nan 8.150 nan 0.000 0.443 443 K N 1.060 121.193 120.400 -0.445 0.000 2.442 443 K HA -0.094 4.229 4.320 0.004 0.000 0.199 443 K C 1.987 178.436 176.600 -0.251 0.000 1.044 443 K CA 1.308 57.322 56.287 -0.456 0.000 0.941 443 K CB -0.741 31.299 32.500 -0.765 0.000 0.759 443 K HN 0.693 nan 8.250 nan 0.000 0.472 444 S N -0.772 114.818 115.700 -0.183 0.000 2.522 444 S HA 0.033 4.505 4.470 0.004 0.000 0.227 444 S C 1.653 176.205 174.600 -0.081 0.000 0.986 444 S CA 0.967 59.104 58.200 -0.104 0.000 0.929 444 S CB -0.121 63.038 63.200 -0.069 0.000 0.769 444 S HN 0.426 nan 8.310 nan 0.000 0.529 445 G N 2.007 110.751 108.800 -0.094 0.000 2.347 445 G HA2 -0.346 3.616 3.960 0.004 0.000 0.247 445 G HA3 -0.346 3.616 3.960 0.004 0.000 0.247 445 G C 0.369 175.241 174.900 -0.048 0.000 1.037 445 G CA 0.150 45.210 45.100 -0.067 0.000 0.622 445 G HN 1.163 nan 8.290 nan 0.000 0.521 446 I N 0.403 120.948 120.570 -0.041 0.000 3.392 446 I HA 0.392 4.564 4.170 0.004 0.000 0.286 446 I C 1.162 177.264 176.117 -0.025 0.000 1.286 446 I CA 0.245 61.528 61.300 -0.028 0.000 1.359 446 I CB -0.021 37.966 38.000 -0.022 0.000 1.335 446 I HN 0.354 nan 8.210 nan 0.000 0.602 447 S N 1.899 117.589 115.700 -0.017 0.000 2.559 447 S HA -0.061 4.411 4.470 0.004 0.000 0.282 447 S C 1.359 175.951 174.600 -0.014 0.000 1.336 447 S CA 0.292 58.483 58.200 -0.014 0.000 1.037 447 S CB 0.775 63.969 63.200 -0.009 0.000 0.853 447 S HN 0.839 nan 8.310 nan 0.000 0.523 448 S N 1.832 117.525 115.700 -0.011 0.000 2.402 448 S HA -0.130 4.342 4.470 0.004 0.000 0.229 448 S C 1.795 176.392 174.600 -0.005 0.000 1.021 448 S CA 1.642 59.837 58.200 -0.009 0.000 0.974 448 S CB -0.473 62.724 63.200 -0.006 0.000 0.800 448 S HN 0.784 nan 8.310 nan 0.000 0.484 449 Q N 0.837 120.635 119.800 -0.004 0.000 2.297 449 Q HA 0.117 4.459 4.340 0.004 0.000 0.204 449 Q C 2.011 178.010 176.000 -0.002 0.000 0.962 449 Q CA 1.399 57.201 55.803 -0.002 0.000 0.879 449 Q CB -0.272 28.465 28.738 -0.002 0.000 0.947 449 Q HN 0.680 nan 8.270 nan 0.000 0.462 450 Q N -1.011 118.786 119.800 -0.004 0.000 2.269 450 Q HA -0.051 4.291 4.340 0.004 0.000 0.201 450 Q C 1.940 177.938 176.000 -0.002 0.000 0.946 450 Q CA 0.722 56.523 55.803 -0.003 0.000 0.877 450 Q CB 0.204 28.938 28.738 -0.005 0.000 0.963 450 Q HN 0.492 nan 8.270 nan 0.000 0.472 451 Q N -0.077 119.719 119.800 -0.005 0.000 2.050 451 Q HA -0.116 4.227 4.340 0.004 0.000 0.202 451 Q C 2.170 178.172 176.000 0.003 0.000 0.980 451 Q CA 1.531 57.331 55.803 -0.005 0.000 0.840 451 Q CB 0.060 28.791 28.738 -0.012 0.000 0.898 451 Q HN 0.183 nan 8.270 nan 0.000 0.424 452 S N 0.479 116.181 115.700 0.004 0.000 2.383 452 S HA -0.151 4.321 4.470 0.004 0.000 0.227 452 S C 1.783 176.388 174.600 0.008 0.000 1.026 452 S CA 1.101 59.306 58.200 0.007 0.000 0.981 452 S CB -0.146 63.057 63.200 0.006 0.000 0.818 452 S HN 0.249 nan 8.310 nan 0.000 0.472 453 M N 1.786 121.389 119.600 0.006 0.000 2.132 453 M HA 0.028 4.510 4.480 0.004 0.000 0.263 453 M C 1.939 178.245 176.300 0.009 0.000 1.065 453 M CA 1.426 56.729 55.300 0.006 0.000 1.122 453 M CB -0.427 32.174 32.600 0.003 0.000 1.365 453 M HN 0.106 nan 8.290 nan 0.000 0.411 454 R N -0.619 119.888 120.500 0.013 0.000 2.062 454 R HA -0.147 4.196 4.340 0.004 0.000 0.231 454 R C 2.150 178.469 176.300 0.031 0.000 1.136 454 R CA 1.731 57.844 56.100 0.022 0.000 0.948 454 R CB -0.681 29.632 30.300 0.022 0.000 0.845 454 R HN 0.421 nan 8.270 nan 0.000 0.430 455 L N 0.839 122.078 121.223 0.027 0.000 2.013 455 L HA -0.157 4.186 4.340 0.004 0.000 0.212 455 L C 2.249 179.137 176.870 0.031 0.000 1.073 455 L CA 2.333 57.192 54.840 0.032 0.000 0.753 455 L CB -0.730 41.344 42.059 0.025 0.000 0.890 455 L HN 0.258 nan 8.230 nan 0.000 0.432 456 A N -0.637 122.196 122.820 0.022 0.000 1.902 456 A HA -0.223 4.100 4.320 0.004 0.000 0.217 456 A C 2.158 179.753 177.584 0.017 0.000 1.181 456 A CA 1.948 53.996 52.037 0.017 0.000 0.623 456 A CB -0.777 18.230 19.000 0.011 0.000 0.818 456 A HN 0.651 nan 8.150 nan 0.000 0.443 457 N N -0.089 118.620 118.700 0.014 0.000 2.171 457 N HA -0.026 4.716 4.740 0.004 0.000 0.184 457 N C 1.767 177.281 175.510 0.006 0.000 1.021 457 N CA 1.148 54.198 53.050 0.001 0.000 0.854 457 N CB -0.348 38.133 38.487 -0.011 0.000 0.994 457 N HN 0.487 nan 8.380 nan 0.000 0.426 458 L N 0.989 122.241 121.223 0.047 0.000 2.012 458 L HA -0.148 4.194 4.340 0.004 0.000 0.210 458 L C 2.278 179.215 176.870 0.112 0.000 1.073 458 L CA 1.038 55.947 54.840 0.116 0.000 0.748 458 L CB -0.539 41.608 42.059 0.147 0.000 0.891 458 L HN 0.114 nan 8.230 nan 0.000 0.431 459 L N -1.207 120.060 121.223 0.073 0.000 2.083 459 L HA -0.211 4.131 4.340 0.004 0.000 0.209 459 L C 2.532 179.430 176.870 0.046 0.000 1.083 459 L CA 1.200 56.076 54.840 0.060 0.000 0.752 459 L CB -0.374 41.707 42.059 0.038 0.000 0.899 459 L HN 0.316 nan 8.230 nan 0.000 0.433 460 M N -0.752 118.867 119.600 0.032 0.000 2.557 460 M HA -0.106 4.376 4.480 0.004 0.000 0.259 460 M C 2.005 178.336 176.300 0.052 0.000 1.086 460 M CA 1.111 56.426 55.300 0.025 0.000 1.096 460 M CB 0.011 32.624 32.600 0.022 0.000 1.424 460 M HN 0.277 nan 8.290 nan 0.000 0.488 461 L N -0.235 121.017 121.223 0.048 0.000 2.240 461 L HA -0.118 4.225 4.340 0.004 0.000 0.211 461 L C 2.022 178.975 176.870 0.138 0.000 1.106 461 L CA 0.584 55.454 54.840 0.051 0.000 0.793 461 L CB -0.308 41.597 42.059 -0.256 0.000 0.927 461 L HN 0.341 nan 8.230 nan 0.000 0.446 462 L N -1.236 120.065 121.223 0.130 0.000 2.353 462 L HA -0.167 4.176 4.340 0.004 0.000 0.220 462 L C 2.481 179.383 176.870 0.055 0.000 1.133 462 L CA 0.597 55.510 54.840 0.123 0.000 0.798 462 L CB -0.478 41.636 42.059 0.092 0.000 0.922 462 L HN 0.185 nan 8.230 nan 0.000 0.445 463 S N -1.250 114.440 115.700 -0.018 0.000 2.406 463 S HA -0.132 4.340 4.470 0.004 0.000 0.228 463 S C 1.736 176.238 174.600 -0.163 0.000 1.020 463 S CA 0.872 58.995 58.200 -0.128 0.000 0.965 463 S CB -0.161 62.898 63.200 -0.236 0.000 0.798 463 S HN 0.543 nan 8.310 nan 0.000 0.488 464 H N -0.124 118.987 119.070 0.068 0.000 2.415 464 H HA 0.132 4.690 4.556 0.003 0.000 0.297 464 H C 2.039 177.433 175.328 0.110 0.000 1.048 464 H CA 1.050 57.159 56.048 0.103 0.000 1.365 464 H CB -0.025 29.767 29.762 0.051 0.000 1.421 464 H HN 0.120 nan 8.280 nan 0.000 0.533 465 V N 0.930 120.963 119.914 0.199 0.000 2.343 465 V HA -0.262 3.860 4.120 0.004 0.000 0.247 465 V C 2.477 178.626 176.094 0.092 0.000 1.051 465 V CA 2.016 64.409 62.300 0.155 0.000 1.036 465 V CB -0.353 31.574 31.823 0.173 0.000 0.654 465 V HN 0.287 nan 8.190 nan 0.000 0.451 466 R N 0.011 120.557 120.500 0.076 0.000 2.081 466 R HA -0.199 4.143 4.340 0.004 0.000 0.235 466 R C 2.322 178.680 176.300 0.096 0.000 1.131 466 R CA 2.196 58.325 56.100 0.048 0.000 0.960 466 R CB -1.029 29.285 30.300 0.022 0.000 0.856 466 R HN 0.721 nan 8.270 nan 0.000 0.436 467 H N -0.871 118.195 119.070 -0.007 0.000 2.352 467 H HA -0.085 4.474 4.556 0.005 0.000 0.299 467 H C 1.588 176.929 175.328 0.022 0.000 1.097 467 H CA 1.245 57.297 56.048 0.006 0.000 1.311 467 H CB 0.059 29.833 29.762 0.020 0.000 1.377 467 H HN 0.407 nan 8.280 nan 0.000 0.504 468 A N -0.213 122.623 122.820 0.027 0.000 1.972 468 A HA -0.162 4.161 4.320 0.004 0.000 0.219 468 A C 2.555 180.121 177.584 -0.031 0.000 1.169 468 A CA 1.604 53.610 52.037 -0.051 0.000 0.635 468 A CB -0.723 18.276 19.000 -0.001 0.000 0.810 468 A HN 0.487 nan 8.150 nan 0.000 0.446 469 S N -0.191 115.496 115.700 -0.022 0.000 2.371 469 S HA -0.151 4.321 4.470 0.004 0.000 0.224 469 S C 1.819 176.378 174.600 -0.068 0.000 1.029 469 S CA 1.461 59.610 58.200 -0.084 0.000 0.978 469 S CB -0.605 62.520 63.200 -0.125 0.000 0.833 469 S HN 0.747 nan 8.310 nan 0.000 0.466 470 N N 0.224 118.923 118.700 -0.002 0.000 2.166 470 N HA -0.056 4.686 4.740 0.004 0.000 0.186 470 N C 1.700 177.236 175.510 0.043 0.000 1.019 470 N CA 0.950 54.019 53.050 0.032 0.000 0.856 470 N CB 0.029 38.569 38.487 0.089 0.000 0.993 470 N HN 0.252 nan 8.380 nan 0.000 0.426 471 K N 0.466 120.884 120.400 0.031 0.000 2.103 471 K HA 0.014 4.336 4.320 0.004 0.000 0.204 471 K C 2.074 178.699 176.600 0.041 0.000 1.052 471 K CA 0.706 57.007 56.287 0.023 0.000 0.945 471 K CB -0.593 31.876 32.500 -0.052 0.000 0.722 471 K HN 0.205 nan 8.250 nan 0.000 0.443 472 G N 1.223 110.032 108.800 0.015 0.000 2.402 472 G HA2 -0.221 3.741 3.960 0.004 0.000 0.216 472 G HA3 -0.221 3.741 3.960 0.004 0.000 0.216 472 G C 1.616 176.564 174.900 0.079 0.000 1.162 472 G CA 0.561 45.686 45.100 0.042 0.000 0.777 472 G HN 0.167 nan 8.290 nan 0.000 0.539 473 M N -0.175 119.442 119.600 0.028 0.000 2.254 473 M HA 0.068 4.550 4.480 0.004 0.000 0.265 473 M C 2.379 178.741 176.300 0.104 0.000 1.066 473 M CA 1.109 56.454 55.300 0.074 0.000 1.123 473 M CB -0.135 32.486 32.600 0.035 0.000 1.388 473 M HN 0.262 nan 8.290 nan 0.000 0.425 474 E N -0.130 120.124 120.200 0.088 0.000 2.077 474 E HA -0.232 4.120 4.350 0.004 0.000 0.193 474 E C 2.054 178.704 176.600 0.084 0.000 0.989 474 E CA 1.116 57.564 56.400 0.080 0.000 0.800 474 E CB -0.021 29.724 29.700 0.075 0.000 0.746 474 E HN 0.467 nan 8.360 nan 0.000 0.452 475 H N -0.024 119.057 119.070 0.018 0.000 2.326 475 H HA -0.130 4.427 4.556 0.000 0.000 0.301 475 H C 2.268 177.605 175.328 0.015 0.000 1.081 475 H CA 1.527 57.578 56.048 0.006 0.000 1.334 475 H CB -0.063 29.693 29.762 -0.009 0.000 1.385 475 H HN 0.227 nan 8.280 nan 0.000 0.504 476 L N 1.238 122.525 121.223 0.106 0.000 2.012 476 L HA -0.182 4.160 4.340 0.004 0.000 0.210 476 L C 2.641 179.510 176.870 -0.001 0.000 1.073 476 L CA 1.359 56.239 54.840 0.067 0.000 0.748 476 L CB -0.953 41.206 42.059 0.166 0.000 0.891 476 L HN 0.262 nan 8.230 nan 0.000 0.431 477 L N -0.344 120.897 121.223 0.031 0.000 2.043 477 L HA -0.295 4.047 4.340 0.004 0.000 0.212 477 L C 2.475 179.322 176.870 -0.039 0.000 1.075 477 L CA 1.953 56.801 54.840 0.013 0.000 0.752 477 L CB -0.810 41.272 42.059 0.039 0.000 0.891 477 L HN 0.554 nan 8.230 nan 0.000 0.432 478 N N -0.342 118.311 118.700 -0.079 0.000 2.270 478 N HA -0.158 4.585 4.740 0.004 0.000 0.181 478 N C 1.940 177.361 175.510 -0.148 0.000 1.016 478 N CA 0.862 53.845 53.050 -0.112 0.000 0.870 478 N CB 0.185 38.588 38.487 -0.140 0.000 0.979 478 N HN 0.246 nan 8.380 nan 0.000 0.431 479 M N 1.280 120.759 119.600 -0.201 0.000 2.156 479 M HA -0.105 4.377 4.480 0.004 0.000 0.264 479 M C 2.204 178.445 176.300 -0.097 0.000 1.067 479 M CA 1.097 56.294 55.300 -0.171 0.000 1.131 479 M CB -0.935 31.557 32.600 -0.180 0.000 1.368 479 M HN 0.153 nan 8.290 nan 0.000 0.416 480 K N -0.061 120.293 120.400 -0.076 0.000 2.057 480 K HA -0.134 4.188 4.320 0.004 0.000 0.206 480 K C 1.711 178.276 176.600 -0.058 0.000 1.050 480 K CA 1.486 57.734 56.287 -0.063 0.000 0.935 480 K CB -0.025 32.446 32.500 -0.048 0.000 0.715 480 K HN 0.332 nan 8.250 nan 0.000 0.439 481 C N 1.431 120.700 119.300 -0.052 0.000 2.539 481 C HA 0.138 4.601 4.460 0.004 0.000 0.271 481 C C 1.476 176.441 174.990 -0.043 0.000 1.412 481 C CA 0.233 59.226 59.018 -0.042 0.000 1.729 481 C CB -0.733 26.988 27.740 -0.032 0.000 1.739 481 C HN 0.380 nan 8.230 nan 0.000 0.570 482 K N 0.528 120.896 120.400 -0.053 0.000 2.413 482 K HA 0.108 4.431 4.320 0.004 0.000 0.204 482 K C -0.111 176.464 176.600 -0.042 0.000 1.041 482 K CA -0.098 56.161 56.287 -0.047 0.000 1.082 482 K CB 0.172 32.638 32.500 -0.056 0.000 0.871 482 K HN 0.271 nan 8.250 nan 0.000 0.535 483 N N 0.767 119.439 118.700 -0.045 0.000 2.758 483 N HA -0.151 4.592 4.740 0.004 0.000 0.248 483 N C 0.557 176.045 175.510 -0.037 0.000 1.076 483 N CA 0.513 53.539 53.050 -0.041 0.000 0.696 483 N CB -1.672 36.797 38.487 -0.030 0.000 0.979 483 N HN 0.012 nan 8.380 nan 0.000 0.550 484 V N -1.204 118.683 119.914 -0.045 0.000 2.685 484 V HA 0.143 4.265 4.120 0.004 0.000 0.244 484 V C 1.049 177.125 176.094 -0.030 0.000 1.054 484 V CA 1.139 63.417 62.300 -0.036 0.000 1.076 484 V CB 0.672 32.465 31.823 -0.049 0.000 0.725 484 V HN 0.268 nan 8.190 nan 0.000 0.467 485 V N 1.586 121.474 119.914 -0.043 0.000 2.888 485 V HA 0.594 4.716 4.120 0.004 0.000 0.309 485 V C -2.792 173.251 176.094 -0.084 0.000 1.114 485 V CA -1.854 60.422 62.300 -0.040 0.000 0.940 485 V CB 2.842 34.650 31.823 -0.025 0.000 1.021 485 V HN 0.235 nan 8.190 nan 0.000 0.426 486 P HA 0.479 nan 4.420 nan 0.000 0.292 486 P C -1.141 175.917 177.300 -0.403 0.000 1.283 486 P CA -0.304 62.624 63.100 -0.288 0.000 0.835 486 P CB 1.867 33.369 31.700 -0.331 0.000 1.017 487 V N 2.174 121.822 119.914 -0.444 0.000 2.555 487 V HA 0.451 4.574 4.120 0.004 0.000 0.302 487 V C -0.433 175.380 176.094 -0.467 0.000 1.038 487 V CA -0.398 61.707 62.300 -0.325 0.000 0.887 487 V CB 1.269 33.011 31.823 -0.136 0.000 0.991 487 V HN 0.475 nan 8.190 nan 0.000 0.434 488 Y N 2.454 122.742 120.300 -0.021 0.000 2.781 488 Y HA 0.308 4.860 4.550 0.004 0.000 0.182 488 Y C 1.950 177.827 175.900 -0.039 0.000 0.949 488 Y CA 0.924 59.008 58.100 -0.025 0.000 1.525 488 Y CB -0.268 38.181 38.460 -0.019 0.000 1.138 488 Y HN 0.671 nan 8.280 nan 0.000 0.454 489 D N 0.448 120.948 120.400 0.166 0.000 1.989 489 D HA -0.122 4.520 4.640 0.004 0.000 0.259 489 D C 1.874 178.164 176.300 -0.018 0.000 0.992 489 D CA 0.738 54.768 54.000 0.050 0.000 0.912 489 D CB -0.781 40.036 40.800 0.028 0.000 1.083 489 D HN 0.131 nan 8.370 nan 0.000 0.441 490 L N 0.227 121.425 121.223 -0.042 0.000 2.046 490 L HA -0.092 4.250 4.340 0.004 0.000 0.208 490 L C 2.432 179.193 176.870 -0.180 0.000 1.077 490 L CA 1.142 55.922 54.840 -0.099 0.000 0.747 490 L CB -0.906 41.100 42.059 -0.088 0.000 0.896 490 L HN 0.132 nan 8.230 nan 0.000 0.432 491 L N -1.168 119.961 121.223 -0.157 0.000 2.083 491 L HA -0.164 4.178 4.340 0.004 0.000 0.209 491 L C 2.230 178.964 176.870 -0.227 0.000 1.083 491 L CA 1.646 56.339 54.840 -0.245 0.000 0.752 491 L CB -0.787 41.208 42.059 -0.105 0.000 0.899 491 L HN 0.348 nan 8.230 nan 0.000 0.433 492 L N -0.706 120.442 121.223 -0.126 0.000 2.093 492 L HA -0.107 4.236 4.340 0.004 0.000 0.208 492 L C 2.398 179.205 176.870 -0.105 0.000 1.085 492 L CA 1.559 56.341 54.840 -0.097 0.000 0.755 492 L CB -0.766 41.256 42.059 -0.062 0.000 0.904 492 L HN 0.304 nan 8.230 nan 0.000 0.435 493 E N -0.523 119.604 120.200 -0.122 0.000 2.038 493 E HA -0.225 4.128 4.350 0.004 0.000 0.195 493 E C 2.126 178.636 176.600 -0.150 0.000 1.000 493 E CA 1.693 58.026 56.400 -0.111 0.000 0.803 493 E CB -0.279 29.355 29.700 -0.109 0.000 0.750 493 E HN 0.451 nan 8.360 nan 0.000 0.448 494 M N 0.426 119.844 119.600 -0.304 0.000 2.108 494 M HA -0.145 4.337 4.480 0.004 0.000 0.261 494 M C 2.559 178.758 176.300 -0.169 0.000 1.066 494 M CA 1.192 56.217 55.300 -0.458 0.000 1.107 494 M CB -1.162 30.650 32.600 -1.315 0.000 1.356 494 M HN 0.115 nan 8.290 nan 0.000 0.406 495 L N 0.227 121.374 121.223 -0.127 0.000 2.046 495 L HA -0.243 4.099 4.340 0.004 0.000 0.208 495 L C 2.070 178.991 176.870 0.085 0.000 1.077 495 L CA 1.125 56.023 54.840 0.096 0.000 0.747 495 L CB -0.629 41.467 42.059 0.063 0.000 0.896 495 L HN 0.388 nan 8.230 nan 0.000 0.432 496 N N -0.023 118.691 118.700 0.023 0.000 2.457 496 N HA 0.023 4.765 4.740 0.004 0.000 0.180 496 N C 0.794 176.331 175.510 0.045 0.000 1.050 496 N CA 0.634 53.702 53.050 0.030 0.000 0.906 496 N CB -0.088 38.403 38.487 0.006 0.000 0.968 496 N HN 0.221 nan 8.380 nan 0.000 0.445 497 A N 0.000 122.848 122.820 0.047 0.000 2.254 497 A HA 0.000 4.322 4.320 0.004 0.000 0.244 497 A CA 0.000 52.077 52.037 0.067 0.000 0.836 497 A CB 0.000 19.034 19.000 0.056 0.000 0.831 497 A HN 0.000 nan 8.150 nan 0.000 0.486