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_C 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 0.000 176.810 176.870 -0.099 0.000 1.165 263 L CA 0.000 54.806 54.840 -0.058 0.000 0.813 263 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 264 S N 3.355 118.972 115.700 -0.138 0.000 2.596 264 S HA 0.513 4.986 4.470 0.003 0.000 0.260 264 S C -1.894 172.514 174.600 -0.320 0.000 1.336 264 S CA -0.502 57.567 58.200 -0.218 0.000 0.993 264 S CB 0.588 63.643 63.200 -0.241 0.000 0.923 264 S HN 0.560 nan 8.310 nan 0.000 0.567 265 P HA -0.016 nan 4.420 nan 0.000 0.223 265 P C 1.310 178.124 177.300 -0.810 0.000 1.151 265 P CA 1.048 63.816 63.100 -0.554 0.000 0.787 265 P CB 0.060 31.396 31.700 -0.607 0.000 0.788 266 E N -0.239 119.333 120.200 -1.046 0.000 2.072 266 E HA -0.193 4.159 4.350 0.003 0.000 0.190 266 E C 1.931 178.334 176.600 -0.329 0.000 0.982 266 E CA 0.992 56.859 56.400 -0.888 0.000 0.803 266 E CB -0.335 29.006 29.700 -0.599 0.000 0.755 266 E HN 0.105 nan 8.360 nan 0.000 0.453 267 Q N 0.248 119.897 119.800 -0.252 0.000 2.119 267 Q HA -0.140 4.202 4.340 0.003 0.000 0.201 267 Q C 2.321 178.257 176.000 -0.107 0.000 0.972 267 Q CA 0.795 56.520 55.803 -0.130 0.000 0.847 267 Q CB -0.384 28.289 28.738 -0.108 0.000 0.903 267 Q HN 0.327 nan 8.270 nan 0.000 0.433 268 L N 0.525 121.662 121.223 -0.143 0.000 2.083 268 L HA -0.108 4.234 4.340 0.003 0.000 0.209 268 L C 2.121 178.951 176.870 -0.067 0.000 1.083 268 L CA 1.371 56.149 54.840 -0.104 0.000 0.752 268 L CB -0.664 41.321 42.059 -0.124 0.000 0.899 268 L HN -0.068 nan 8.230 nan 0.000 0.433 269 V N -0.554 119.324 119.914 -0.060 0.000 2.453 269 V HA -0.241 3.881 4.120 0.003 0.000 0.247 269 V C 2.571 178.686 176.094 0.034 0.000 1.048 269 V CA 1.563 63.873 62.300 0.016 0.000 1.049 269 V CB -0.433 31.462 31.823 0.120 0.000 0.672 269 V HN 0.407 nan 8.190 nan 0.000 0.457 270 L N 0.677 121.914 121.223 0.023 0.000 1.989 270 L HA -0.216 4.126 4.340 0.003 0.000 0.211 270 L C 2.894 179.782 176.870 0.030 0.000 1.071 270 L CA 2.332 57.196 54.840 0.038 0.000 0.749 270 L CB -1.422 40.649 42.059 0.020 0.000 0.890 270 L HN 0.578 nan 8.230 nan 0.000 0.431 271 T N -1.669 112.888 114.554 0.004 0.000 2.759 271 T HA -0.181 4.171 4.350 0.003 0.000 0.269 271 T C 1.876 176.589 174.700 0.021 0.000 1.042 271 T CA 1.142 63.245 62.100 0.005 0.000 1.140 271 T CB -0.617 68.240 68.868 -0.020 0.000 0.864 271 T HN 0.227 nan 8.240 nan 0.000 0.455 272 L N -0.064 121.169 121.223 0.018 0.000 2.046 272 L HA 0.027 4.369 4.340 0.003 0.000 0.208 272 L C 2.681 179.598 176.870 0.078 0.000 1.077 272 L CA 0.961 55.831 54.840 0.050 0.000 0.747 272 L CB -0.681 41.389 42.059 0.017 0.000 0.896 272 L HN 0.262 nan 8.230 nan 0.000 0.432 273 L N 0.108 121.371 121.223 0.067 0.000 2.046 273 L HA -0.210 4.132 4.340 0.003 0.000 0.208 273 L C 2.373 179.300 176.870 0.096 0.000 1.077 273 L CA 1.781 56.684 54.840 0.105 0.000 0.747 273 L CB -0.473 41.666 42.059 0.134 0.000 0.896 273 L HN 0.228 nan 8.230 nan 0.000 0.432 274 E N -0.336 119.910 120.200 0.076 0.000 2.047 274 E HA -0.162 4.190 4.350 0.003 0.000 0.191 274 E C 2.082 178.729 176.600 0.078 0.000 0.987 274 E CA 1.102 57.541 56.400 0.066 0.000 0.799 274 E CB -0.385 29.344 29.700 0.049 0.000 0.752 274 E HN 0.616 nan 8.360 nan 0.000 0.449 275 A N 1.466 124.349 122.820 0.106 0.000 2.172 275 A HA -0.100 4.222 4.320 0.003 0.000 0.216 275 A C 0.885 178.603 177.584 0.224 0.000 1.154 275 A CA 0.314 52.456 52.037 0.176 0.000 0.701 275 A CB -0.151 18.966 19.000 0.195 0.000 0.789 275 A HN 0.010 nan 8.150 nan 0.000 0.465 276 E N 1.456 121.725 120.200 0.115 0.000 2.820 276 E HA 0.002 4.354 4.350 0.003 0.000 0.251 276 E C -2.189 174.367 176.600 -0.073 0.000 0.944 276 E CA -1.462 54.927 56.400 -0.018 0.000 0.955 276 E CB 0.302 30.005 29.700 0.006 0.000 0.904 276 E HN 0.370 nan 8.360 nan 0.000 0.513 277 P HA 0.171 nan 4.420 nan 0.000 0.276 277 P C -2.381 174.759 177.300 -0.266 0.000 1.230 277 P CA -1.137 61.865 63.100 -0.164 0.000 0.776 277 P CB 0.215 31.812 31.700 -0.171 0.000 0.888 278 P HA 0.105 nan 4.420 nan 0.000 0.272 278 P C -0.519 176.557 177.300 -0.373 0.000 1.240 278 P CA -0.040 62.856 63.100 -0.341 0.000 0.791 278 P CB 0.228 31.796 31.700 -0.220 0.000 0.978 279 H N -1.228 117.788 119.070 -0.090 0.000 2.722 279 H HA 0.278 4.836 4.556 0.003 0.000 0.328 279 H C 0.171 175.465 175.328 -0.057 0.000 1.067 279 H CA -0.610 55.408 56.048 -0.050 0.000 1.447 279 H CB -0.171 29.582 29.762 -0.016 0.000 1.469 279 H HN 0.005 nan 8.280 nan 0.000 0.544 280 V N 4.645 124.612 119.914 0.089 0.000 2.607 280 V HA 0.076 4.198 4.120 0.003 0.000 0.289 280 V C -0.063 176.090 176.094 0.099 0.000 1.053 280 V CA -0.628 61.728 62.300 0.094 0.000 0.996 280 V CB 1.005 32.913 31.823 0.141 0.000 0.995 280 V HN 0.517 nan 8.190 nan 0.000 0.476 281 L N 6.022 127.291 121.223 0.077 0.000 2.317 281 L HA 0.648 4.990 4.340 0.003 0.000 0.281 281 L C -0.334 176.569 176.870 0.055 0.000 1.024 281 L CA -0.111 54.764 54.840 0.058 0.000 0.810 281 L CB 1.219 43.300 42.059 0.035 0.000 1.240 281 L HN 0.584 nan 8.230 nan 0.000 0.427 282 I N 1.298 121.902 120.570 0.056 0.000 2.680 282 I HA 0.363 4.535 4.170 0.003 0.000 0.291 282 I C -0.470 175.679 176.117 0.053 0.000 1.244 282 I CA 0.213 61.546 61.300 0.054 0.000 1.042 282 I CB 2.075 40.118 38.000 0.071 0.000 1.277 282 I HN 0.597 nan 8.210 nan 0.000 0.423 283 S N 5.512 121.234 115.700 0.036 0.000 2.722 283 S HA 0.586 5.058 4.470 0.003 0.000 0.292 283 S C -0.294 174.324 174.600 0.031 0.000 1.135 283 S CA -0.799 57.417 58.200 0.028 0.000 1.003 283 S CB 1.414 64.615 63.200 0.002 0.000 1.067 283 S HN 0.542 nan 8.310 nan 0.000 0.546 284 R N 2.006 122.512 120.500 0.010 0.000 2.491 284 R HA 0.253 4.595 4.340 0.003 0.000 0.283 284 R C -2.052 174.148 176.300 -0.168 0.000 1.072 284 R CA -1.191 54.870 56.100 -0.066 0.000 1.048 284 R CB -0.127 30.115 30.300 -0.096 0.000 0.983 284 R HN 0.454 nan 8.270 nan 0.000 0.450 285 P HA -0.013 nan 4.420 nan 0.000 0.270 285 P C -0.721 176.446 177.300 -0.221 0.000 1.223 285 P CA -0.150 62.819 63.100 -0.218 0.000 0.785 285 P CB 0.611 32.172 31.700 -0.232 0.000 0.923 286 S N 0.287 115.905 115.700 -0.136 0.000 4.139 286 S HA 0.505 4.977 4.470 0.003 0.000 0.215 286 S C 0.227 174.761 174.600 -0.110 0.000 1.390 286 S CA 0.168 58.303 58.200 -0.109 0.000 0.885 286 S CB -1.311 61.848 63.200 -0.068 0.000 1.560 286 S HN 0.820 nan 8.310 nan 0.000 0.449 287 A N 2.834 125.563 122.820 -0.152 0.000 2.567 287 A HA 0.479 4.801 4.320 0.003 0.000 0.301 287 A C -3.281 174.202 177.584 -0.168 0.000 0.940 287 A CA -1.422 50.542 52.037 -0.122 0.000 0.637 287 A CB -0.435 18.515 19.000 -0.084 0.000 1.332 287 A HN 0.334 nan 8.150 nan 0.000 0.427 288 P HA 0.374 nan 4.420 nan 0.000 0.264 288 P C -0.490 176.799 177.300 -0.018 0.000 1.183 288 P CA 0.305 63.377 63.100 -0.046 0.000 0.763 288 P CB -0.021 31.683 31.700 0.005 0.000 0.807 289 F N 2.393 122.351 119.950 0.013 0.000 2.590 289 F HA 0.079 4.608 4.527 0.004 0.000 0.389 289 F C 1.464 177.273 175.800 0.014 0.000 1.049 289 F CA 0.579 58.588 58.000 0.015 0.000 1.199 289 F CB -0.396 38.617 39.000 0.020 0.000 1.058 289 F HN 0.197 nan 8.300 nan 0.000 0.556 290 T N -0.021 114.691 114.554 0.264 0.000 2.940 290 T HA 0.254 4.606 4.350 0.003 0.000 0.288 290 T C 1.064 175.847 174.700 0.138 0.000 1.033 290 T CA -0.828 61.360 62.100 0.147 0.000 1.033 290 T CB 1.579 70.503 68.868 0.092 0.000 1.079 290 T HN 0.695 nan 8.240 nan 0.000 0.496 291 E N 0.775 121.021 120.200 0.076 0.000 2.208 291 E HA -0.290 4.062 4.350 0.003 0.000 0.202 291 E C 2.050 178.687 176.600 0.062 0.000 1.014 291 E CA 1.649 58.077 56.400 0.047 0.000 0.819 291 E CB -0.423 29.294 29.700 0.028 0.000 0.735 291 E HN 0.797 nan 8.360 nan 0.000 0.469 292 A N 0.729 123.594 122.820 0.074 0.000 1.841 292 A HA -0.189 4.133 4.320 0.003 0.000 0.214 292 A C 2.354 180.008 177.584 0.117 0.000 1.195 292 A CA 2.115 54.198 52.037 0.076 0.000 0.611 292 A CB -0.895 18.142 19.000 0.061 0.000 0.835 292 A HN 0.457 nan 8.150 nan 0.000 0.443 293 S N -0.507 115.291 115.700 0.163 0.000 2.383 293 S HA -0.258 4.214 4.470 0.003 0.000 0.229 293 S C 2.039 176.849 174.600 0.351 0.000 1.030 293 S CA 1.929 60.268 58.200 0.231 0.000 1.002 293 S CB -0.600 62.722 63.200 0.203 0.000 0.829 293 S HN 0.508 nan 8.310 nan 0.000 0.467 294 M N 0.718 120.499 119.600 0.301 0.000 2.059 294 M HA 0.023 4.505 4.480 0.003 0.000 0.259 294 M C 2.282 178.592 176.300 0.017 0.000 1.072 294 M CA 1.594 56.893 55.300 -0.002 0.000 1.117 294 M CB -0.311 32.139 32.600 -0.249 0.000 1.320 294 M HN 0.176 nan 8.290 nan 0.000 0.408 295 M N -0.089 119.538 119.600 0.045 0.000 2.195 295 M HA -0.246 4.236 4.480 0.003 0.000 0.260 295 M C 2.239 178.599 176.300 0.099 0.000 1.066 295 M CA 1.665 57.003 55.300 0.062 0.000 1.089 295 M CB -1.195 31.438 32.600 0.055 0.000 1.377 295 M HN 0.520 nan 8.290 nan 0.000 0.411 296 M N -0.526 119.154 119.600 0.132 0.000 2.123 296 M HA -0.109 4.373 4.480 0.003 0.000 0.263 296 M C 2.074 178.488 176.300 0.190 0.000 1.069 296 M CA 1.673 57.091 55.300 0.197 0.000 1.133 296 M CB -0.617 32.090 32.600 0.178 0.000 1.356 296 M HN 0.152 nan 8.290 nan 0.000 0.415 297 S N 1.590 117.383 115.700 0.155 0.000 2.359 297 S HA -0.147 4.325 4.470 0.003 0.000 0.224 297 S C 1.984 176.627 174.600 0.072 0.000 1.035 297 S CA 1.561 59.837 58.200 0.126 0.000 1.018 297 S CB -0.536 62.780 63.200 0.194 0.000 0.876 297 S HN 0.543 nan 8.310 nan 0.000 0.448 298 L N 1.205 122.441 121.223 0.023 0.000 2.027 298 L HA -0.102 4.240 4.340 0.003 0.000 0.206 298 L C 3.000 179.951 176.870 0.135 0.000 1.074 298 L CA 1.599 56.441 54.840 0.003 0.000 0.745 298 L CB -1.536 40.488 42.059 -0.060 0.000 0.898 298 L HN 0.466 nan 8.230 nan 0.000 0.433 299 T N -2.176 112.489 114.554 0.186 0.000 2.777 299 T HA -0.242 4.110 4.350 0.003 0.000 0.266 299 T C 1.875 176.822 174.700 0.411 0.000 1.040 299 T CA 1.245 63.509 62.100 0.272 0.000 1.141 299 T CB -0.248 68.742 68.868 0.204 0.000 0.868 299 T HN 0.218 nan 8.240 nan 0.000 0.444 300 K N 0.620 121.237 120.400 0.361 0.000 2.026 300 K HA -0.086 4.236 4.320 0.003 0.000 0.208 300 K C 2.366 178.994 176.600 0.047 0.000 1.048 300 K CA 1.414 57.709 56.287 0.013 0.000 0.929 300 K CB -0.405 32.016 32.500 -0.132 0.000 0.713 300 K HN 0.331 nan 8.250 nan 0.000 0.439 301 L N 1.261 122.542 121.223 0.097 0.000 1.989 301 L HA -0.142 4.200 4.340 0.003 0.000 0.211 301 L C 2.276 179.232 176.870 0.143 0.000 1.071 301 L CA 2.336 57.245 54.840 0.115 0.000 0.749 301 L CB -0.963 41.178 42.059 0.136 0.000 0.890 301 L HN 0.231 nan 8.230 nan 0.000 0.431 302 A N -0.683 122.243 122.820 0.176 0.000 1.883 302 A HA -0.313 4.009 4.320 0.003 0.000 0.217 302 A C 2.101 179.747 177.584 0.104 0.000 1.186 302 A CA 2.018 54.169 52.037 0.190 0.000 0.624 302 A CB -1.250 17.900 19.000 0.249 0.000 0.822 302 A HN 0.655 nan 8.150 nan 0.000 0.444 303 D N -0.581 119.878 120.400 0.099 0.000 2.104 303 D HA -0.181 4.461 4.640 0.003 0.000 0.194 303 D C 1.930 178.226 176.300 -0.006 0.000 0.994 303 D CA 1.863 55.892 54.000 0.049 0.000 0.830 303 D CB -0.080 40.816 40.800 0.160 0.000 0.959 303 D HN 0.515 nan 8.370 nan 0.000 0.452 304 K N -0.060 120.344 120.400 0.006 0.000 2.148 304 K HA -0.110 4.212 4.320 0.003 0.000 0.204 304 K C 2.238 178.839 176.600 0.002 0.000 1.050 304 K CA 0.981 57.258 56.287 -0.016 0.000 0.942 304 K CB -0.066 32.460 32.500 0.043 0.000 0.724 304 K HN 0.275 nan 8.250 nan 0.000 0.446 305 E N 1.044 121.307 120.200 0.104 0.000 2.106 305 E HA -0.092 4.260 4.350 0.003 0.000 0.192 305 E C 1.923 178.575 176.600 0.087 0.000 0.984 305 E CA 0.585 57.091 56.400 0.175 0.000 0.806 305 E CB 0.012 29.815 29.700 0.171 0.000 0.750 305 E HN 0.196 nan 8.360 nan 0.000 0.458 306 L N 0.374 121.615 121.223 0.029 0.000 2.189 306 L HA -0.213 4.129 4.340 0.003 0.000 0.214 306 L C 2.282 179.129 176.870 -0.038 0.000 1.097 306 L CA 0.630 55.468 54.840 -0.002 0.000 0.764 306 L CB -0.315 41.684 42.059 -0.099 0.000 0.900 306 L HN 0.108 nan 8.230 nan 0.000 0.436 307 V N -1.135 118.695 119.914 -0.139 0.000 2.379 307 V HA -0.259 3.863 4.120 0.003 0.000 0.245 307 V C 2.450 178.451 176.094 -0.155 0.000 1.044 307 V CA 1.527 63.709 62.300 -0.196 0.000 1.036 307 V CB -0.762 30.862 31.823 -0.331 0.000 0.664 307 V HN 0.459 nan 8.190 nan 0.000 0.453 308 H N -0.858 118.237 119.070 0.042 0.000 2.423 308 H HA -0.082 4.476 4.556 0.004 0.000 0.297 308 H C 2.185 177.569 175.328 0.094 0.000 1.075 308 H CA 1.810 57.888 56.048 0.049 0.000 1.342 308 H CB -0.286 29.487 29.762 0.018 0.000 1.395 308 H HN 0.378 nan 8.280 nan 0.000 0.530 309 M N 0.642 120.360 119.600 0.196 0.000 2.086 309 M HA -0.146 4.336 4.480 0.003 0.000 0.261 309 M C 2.109 178.574 176.300 0.275 0.000 1.067 309 M CA 1.540 56.997 55.300 0.262 0.000 1.116 309 M CB -0.142 32.588 32.600 0.217 0.000 1.348 309 M HN 0.097 nan 8.290 nan 0.000 0.407 310 I N -0.078 120.577 120.570 0.141 0.000 2.194 310 I HA -0.315 3.857 4.170 0.003 0.000 0.246 310 I C 2.209 178.363 176.117 0.061 0.000 1.093 310 I CA 1.551 62.896 61.300 0.075 0.000 1.355 310 I CB -0.552 37.480 38.000 0.053 0.000 1.046 310 I HN 0.347 nan 8.210 nan 0.000 0.413 311 S N -0.166 115.597 115.700 0.104 0.000 2.402 311 S HA -0.212 4.260 4.470 0.003 0.000 0.229 311 S C 1.510 176.178 174.600 0.114 0.000 1.021 311 S CA 1.114 59.375 58.200 0.101 0.000 0.974 311 S CB -0.492 62.787 63.200 0.131 0.000 0.800 311 S HN 0.644 nan 8.310 nan 0.000 0.484 312 W N 2.851 124.120 121.300 -0.052 0.000 2.379 312 W HA 0.023 4.684 4.660 0.002 0.000 0.307 312 W C 2.420 178.830 176.519 -0.182 0.000 1.200 312 W CA 0.930 58.219 57.345 -0.093 0.000 1.297 312 W CB -0.829 28.578 29.460 -0.088 0.000 1.140 312 W HN 0.227 nan 8.180 nan 0.000 0.507 313 A N 1.042 123.585 122.820 -0.461 0.000 1.865 313 A HA -0.265 4.057 4.320 0.003 0.000 0.217 313 A C 1.961 179.057 177.584 -0.812 0.000 1.191 313 A CA 2.355 53.739 52.037 -1.089 0.000 0.623 313 A CB -0.903 17.364 19.000 -1.222 0.000 0.826 313 A HN 0.402 nan 8.150 nan 0.000 0.444 314 K N -0.343 119.876 120.400 -0.302 0.000 2.280 314 K HA -0.085 4.237 4.320 0.003 0.000 0.202 314 K C 1.726 178.305 176.600 -0.035 0.000 1.047 314 K CA 1.312 57.609 56.287 0.017 0.000 0.942 314 K CB -0.084 32.467 32.500 0.085 0.000 0.739 314 K HN 0.427 nan 8.250 nan 0.000 0.457 315 K N 0.543 120.869 120.400 -0.123 0.000 2.418 315 K HA 0.086 4.408 4.320 0.003 0.000 0.195 315 K C 0.288 176.805 176.600 -0.137 0.000 1.035 315 K CA 0.220 56.455 56.287 -0.086 0.000 1.003 315 K CB 0.207 32.681 32.500 -0.044 0.000 0.793 315 K HN 0.106 nan 8.250 nan 0.000 0.494 316 I N 3.539 123.953 120.570 -0.260 0.000 2.421 316 I HA 0.048 4.220 4.170 0.003 0.000 0.291 316 I C -2.271 173.795 176.117 -0.085 0.000 1.089 316 I CA -2.199 58.951 61.300 -0.250 0.000 1.354 316 I CB 0.373 38.107 38.000 -0.444 0.000 1.413 316 I HN -0.258 nan 8.210 nan 0.000 0.513 317 P HA -0.080 nan 4.420 nan 0.000 0.253 317 P C 0.875 178.186 177.300 0.018 0.000 1.159 317 P CA 1.018 64.109 63.100 -0.014 0.000 0.779 317 P CB 0.289 31.974 31.700 -0.025 0.000 0.745 318 G N 2.822 111.646 108.800 0.039 0.000 2.234 318 G HA2 -0.368 3.594 3.960 0.003 0.000 0.235 318 G HA3 -0.368 3.594 3.960 0.003 0.000 0.235 318 G C 0.800 175.732 174.900 0.053 0.000 0.997 318 G CA 0.121 45.249 45.100 0.046 0.000 0.623 318 G HN 0.479 nan 8.290 nan 0.000 0.514 319 F N 2.410 122.316 119.950 -0.074 0.000 2.051 319 F HA -0.043 4.486 4.527 0.002 0.000 0.296 319 F C 2.840 178.609 175.800 -0.051 0.000 1.122 319 F CA 3.385 61.337 58.000 -0.081 0.000 1.201 319 F CB -0.527 38.391 39.000 -0.137 0.000 0.978 319 F HN 0.516 nan 8.300 nan 0.000 0.472 320 V N -1.463 118.486 119.914 0.059 0.000 2.688 320 V HA -0.254 3.868 4.120 0.003 0.000 0.256 320 V C 1.687 177.724 176.094 -0.094 0.000 1.084 320 V CA 2.218 64.500 62.300 -0.030 0.000 1.103 320 V CB -1.173 30.678 31.823 0.047 0.000 0.688 320 V HN 0.452 nan 8.190 nan 0.000 0.480 321 E N 0.289 120.443 120.200 -0.077 0.000 2.482 321 E HA 0.240 4.593 4.350 0.003 0.000 0.196 321 E C 0.720 177.262 176.600 -0.097 0.000 1.047 321 E CA -0.097 56.263 56.400 -0.067 0.000 0.869 321 E CB -0.065 29.612 29.700 -0.037 0.000 0.836 321 E HN 0.661 nan 8.360 nan 0.000 0.520 322 L N 0.991 122.109 121.223 -0.175 0.000 2.466 322 L HA 0.101 4.443 4.340 0.003 0.000 0.257 322 L C 0.894 177.678 176.870 -0.143 0.000 1.189 322 L CA -0.634 54.099 54.840 -0.177 0.000 0.813 322 L CB 0.443 42.324 42.059 -0.296 0.000 1.118 322 L HN 0.046 nan 8.230 nan 0.000 0.471 323 S N 0.396 116.048 115.700 -0.080 0.000 2.569 323 S HA -0.003 4.469 4.470 0.003 0.000 0.274 323 S C 0.870 175.461 174.600 -0.015 0.000 1.353 323 S CA -0.502 57.691 58.200 -0.013 0.000 1.023 323 S CB 0.628 63.847 63.200 0.032 0.000 0.876 323 S HN 0.515 nan 8.310 nan 0.000 0.540 324 L N 1.095 122.360 121.223 0.069 0.000 2.046 324 L HA 0.112 4.454 4.340 0.003 0.000 0.208 324 L C 1.973 178.845 176.870 0.003 0.000 1.077 324 L CA 1.725 56.575 54.840 0.016 0.000 0.747 324 L CB -0.963 41.120 42.059 0.041 0.000 0.896 324 L HN 0.823 nan 8.230 nan 0.000 0.432 325 F N -0.575 119.351 119.950 -0.040 0.000 2.502 325 F HA -0.122 4.406 4.527 0.002 0.000 0.298 325 F C 2.210 178.003 175.800 -0.012 0.000 1.111 325 F CA 0.767 58.758 58.000 -0.014 0.000 1.445 325 F CB -0.552 38.446 39.000 -0.005 0.000 1.081 325 F HN 0.179 nan 8.300 nan 0.000 0.558 326 D N -0.476 119.994 120.400 0.117 0.000 2.183 326 D HA -0.091 4.552 4.640 0.003 0.000 0.205 326 D C 2.125 178.413 176.300 -0.020 0.000 0.962 326 D CA 0.711 54.739 54.000 0.046 0.000 0.849 326 D CB -0.333 40.466 40.800 -0.002 0.000 0.978 326 D HN 0.330 nan 8.370 nan 0.000 0.488 327 Q N 0.383 120.090 119.800 -0.154 0.000 2.096 327 Q HA -0.104 4.238 4.340 0.003 0.000 0.204 327 Q C 2.223 178.301 176.000 0.130 0.000 0.982 327 Q CA 0.983 56.634 55.803 -0.253 0.000 0.850 327 Q CB 0.133 28.608 28.738 -0.439 0.000 0.901 327 Q HN 0.136 nan 8.270 nan 0.000 0.422 328 V N 0.176 120.126 119.914 0.060 0.000 2.788 328 V HA -0.138 3.985 4.120 0.003 0.000 0.251 328 V C 2.069 178.234 176.094 0.118 0.000 1.068 328 V CA 1.242 63.590 62.300 0.080 0.000 1.090 328 V CB -0.279 31.528 31.823 -0.028 0.000 0.710 328 V HN 0.170 nan 8.190 nan 0.000 0.467 329 R N 0.525 121.097 120.500 0.119 0.000 2.090 329 R HA 0.004 4.346 4.340 0.003 0.000 0.228 329 R C 1.998 178.390 176.300 0.153 0.000 1.110 329 R CA 1.584 57.769 56.100 0.142 0.000 0.973 329 R CB -0.541 29.846 30.300 0.144 0.000 0.869 329 R HN 0.449 nan 8.270 nan 0.000 0.440 330 L N -0.364 120.960 121.223 0.168 0.000 2.109 330 L HA -0.062 4.280 4.340 0.003 0.000 0.207 330 L C 2.154 179.154 176.870 0.216 0.000 1.086 330 L CA 0.881 55.836 54.840 0.191 0.000 0.760 330 L CB -0.306 41.908 42.059 0.258 0.000 0.910 330 L HN 0.184 nan 8.230 nan 0.000 0.437 331 L N -0.646 120.727 121.223 0.250 0.000 2.044 331 L HA -0.140 4.202 4.340 0.003 0.000 0.205 331 L C 2.516 179.569 176.870 0.304 0.000 1.075 331 L CA 1.127 56.119 54.840 0.252 0.000 0.747 331 L CB -0.347 41.851 42.059 0.231 0.000 0.903 331 L HN 0.218 nan 8.230 nan 0.000 0.435 332 E N -0.788 119.572 120.200 0.265 0.000 2.204 332 E HA -0.220 4.132 4.350 0.003 0.000 0.195 332 E C 2.256 179.073 176.600 0.363 0.000 0.990 332 E CA 1.373 57.973 56.400 0.334 0.000 0.821 332 E CB -0.032 29.797 29.700 0.214 0.000 0.750 332 E HN 0.318 nan 8.360 nan 0.000 0.477 333 S N 0.226 116.062 115.700 0.226 0.000 2.425 333 S HA -0.085 4.387 4.470 0.003 0.000 0.225 333 S C 2.148 176.780 174.600 0.053 0.000 1.024 333 S CA 1.054 59.329 58.200 0.125 0.000 0.951 333 S CB -0.025 63.230 63.200 0.092 0.000 0.796 333 S HN 0.544 nan 8.310 nan 0.000 0.498 334 C N 1.566 120.929 119.300 0.105 0.000 3.070 334 C HA 0.436 4.898 4.460 0.003 0.000 0.280 334 C C 2.511 177.527 174.990 0.044 0.000 1.264 334 C CA -0.252 58.796 59.018 0.050 0.000 1.690 334 C CB -1.717 26.086 27.740 0.104 0.000 2.049 334 C HN 0.838 nan 8.230 nan 0.000 0.636 335 W N 2.019 123.372 121.300 0.089 0.000 2.304 335 W HA -0.281 4.378 4.660 -0.002 0.000 0.315 335 W C 2.004 178.568 176.519 0.076 0.000 1.233 335 W CA 1.692 59.089 57.345 0.085 0.000 1.261 335 W CB -1.454 28.055 29.460 0.082 0.000 1.150 335 W HN 0.342 nan 8.180 nan 0.000 0.494 336 M N 1.696 120.773 119.600 -0.872 0.000 2.117 336 M HA -0.144 4.338 4.480 0.003 0.000 0.262 336 M C 2.248 178.408 176.300 -0.234 0.000 1.065 336 M CA 2.167 57.049 55.300 -0.697 0.000 1.114 336 M CB -0.781 31.217 32.600 -1.003 0.000 1.361 336 M HN 0.092 nan 8.290 nan 0.000 0.408 337 E N -1.045 119.038 120.200 -0.195 0.000 2.051 337 E HA -0.184 4.168 4.350 0.003 0.000 0.192 337 E C 1.878 178.472 176.600 -0.010 0.000 0.991 337 E CA 1.774 58.135 56.400 -0.066 0.000 0.799 337 E CB -0.183 29.494 29.700 -0.039 0.000 0.748 337 E HN 0.372 nan 8.360 nan 0.000 0.449 338 V N 1.427 121.349 119.914 0.013 0.000 2.407 338 V HA -0.257 3.865 4.120 0.003 0.000 0.248 338 V C 2.298 178.388 176.094 -0.005 0.000 1.055 338 V CA 1.352 63.655 62.300 0.004 0.000 1.049 338 V CB -0.396 31.458 31.823 0.051 0.000 0.662 338 V HN 0.279 nan 8.190 nan 0.000 0.455 339 L N -1.208 120.051 121.223 0.059 0.000 2.027 339 L HA -0.165 4.178 4.340 0.003 0.000 0.206 339 L C 2.513 179.418 176.870 0.058 0.000 1.074 339 L CA 1.675 56.569 54.840 0.090 0.000 0.745 339 L CB -0.436 41.742 42.059 0.199 0.000 0.898 339 L HN 0.286 nan 8.230 nan 0.000 0.433 340 M N -1.232 118.392 119.600 0.040 0.000 2.279 340 M HA -0.220 4.262 4.480 0.003 0.000 0.264 340 M C 2.209 178.530 176.300 0.035 0.000 1.062 340 M CA 1.496 56.811 55.300 0.024 0.000 1.099 340 M CB -0.211 32.403 32.600 0.023 0.000 1.394 340 M HN 0.260 nan 8.290 nan 0.000 0.426 341 M N 0.320 119.949 119.600 0.048 0.000 2.236 341 M HA 0.070 4.552 4.480 0.003 0.000 0.266 341 M C 1.947 178.328 176.300 0.135 0.000 1.070 341 M CA 1.617 56.959 55.300 0.070 0.000 1.137 341 M CB -0.692 31.926 32.600 0.030 0.000 1.378 341 M HN 0.167 nan 8.290 nan 0.000 0.426 342 G N 0.163 109.029 108.800 0.110 0.000 2.402 342 G HA2 -0.169 3.793 3.960 0.003 0.000 0.216 342 G HA3 -0.169 3.793 3.960 0.003 0.000 0.216 342 G C 1.410 176.358 174.900 0.080 0.000 1.162 342 G CA 0.973 46.167 45.100 0.157 0.000 0.777 342 G HN 0.489 nan 8.290 nan 0.000 0.539 343 L N 0.409 121.635 121.223 0.004 0.000 2.012 343 L HA -0.003 4.339 4.340 0.003 0.000 0.210 343 L C 2.821 179.622 176.870 -0.114 0.000 1.073 343 L CA 1.882 56.654 54.840 -0.115 0.000 0.748 343 L CB -0.353 41.578 42.059 -0.213 0.000 0.891 343 L HN 0.249 nan 8.230 nan 0.000 0.431 344 M N -1.932 117.644 119.600 -0.040 0.000 2.086 344 M HA -0.255 4.227 4.480 0.003 0.000 0.261 344 M C 2.200 178.485 176.300 -0.024 0.000 1.067 344 M CA 2.269 57.564 55.300 -0.009 0.000 1.116 344 M CB -0.790 31.863 32.600 0.090 0.000 1.348 344 M HN 0.591 nan 8.290 nan 0.000 0.407 345 W N 1.915 123.059 121.300 -0.260 0.000 2.335 345 W HA -0.229 4.432 4.660 0.003 0.000 0.311 345 W C 2.055 178.418 176.519 -0.260 0.000 1.213 345 W CA 1.610 58.710 57.345 -0.409 0.000 1.274 345 W CB -0.312 28.602 29.460 -0.911 0.000 1.148 345 W HN 0.181 nan 8.180 nan 0.000 0.498 346 R N 0.150 120.520 120.500 -0.217 0.000 2.081 346 R HA -0.125 4.217 4.340 0.003 0.000 0.235 346 R C 2.163 178.367 176.300 -0.161 0.000 1.131 346 R CA 1.979 57.947 56.100 -0.221 0.000 0.960 346 R CB -0.889 29.360 30.300 -0.085 0.000 0.856 346 R HN 0.046 nan 8.270 nan 0.000 0.436 347 S N 0.902 116.524 115.700 -0.130 0.000 2.603 347 S HA 0.032 4.504 4.470 0.003 0.000 0.220 347 S C 1.667 176.217 174.600 -0.084 0.000 0.967 347 S CA 0.057 58.232 58.200 -0.040 0.000 0.920 347 S CB -0.095 63.035 63.200 -0.118 0.000 0.773 347 S HN 0.254 nan 8.310 nan 0.000 0.529 348 I N 2.258 122.695 120.570 -0.221 0.000 2.151 348 I HA -0.237 3.935 4.170 0.003 0.000 0.243 348 I C 0.695 176.623 176.117 -0.314 0.000 1.080 348 I CA 1.510 62.662 61.300 -0.248 0.000 1.339 348 I CB 0.051 37.836 38.000 -0.358 0.000 1.039 348 I HN 0.171 nan 8.210 nan 0.000 0.409 349 D N -0.349 119.722 120.400 -0.549 0.000 2.370 349 D HA 0.070 4.712 4.640 0.003 0.000 0.230 349 D C -0.420 175.326 176.300 -0.925 0.000 1.143 349 D CA 0.299 53.885 54.000 -0.691 0.000 0.834 349 D CB -0.158 40.211 40.800 -0.719 0.000 0.944 349 D HN 0.560 nan 8.370 nan 0.000 0.504 350 H N 0.196 119.189 119.070 -0.129 0.000 2.488 350 H HA 0.206 4.764 4.556 0.003 0.000 0.237 350 H C -2.415 172.862 175.328 -0.085 0.000 1.395 350 H CA -1.556 54.431 56.048 -0.101 0.000 1.491 350 H CB 0.706 30.403 29.762 -0.108 0.000 1.567 350 H HN -0.080 nan 8.280 nan 0.000 0.508 351 P HA -0.029 nan 4.420 nan 0.000 0.263 351 P C 1.204 178.503 177.300 -0.002 0.000 1.175 351 P CA 1.501 64.588 63.100 -0.020 0.000 0.761 351 P CB 0.886 32.568 31.700 -0.031 0.000 0.794 352 G N 2.008 110.803 108.800 -0.008 0.000 2.179 352 G HA2 -0.251 3.711 3.960 0.003 0.000 0.260 352 G HA3 -0.251 3.711 3.960 0.003 0.000 0.260 352 G C 0.025 174.921 174.900 -0.007 0.000 0.977 352 G CA 0.369 45.468 45.100 -0.002 0.000 0.641 352 G HN 0.605 nan 8.290 nan 0.000 0.533 353 K N -0.723 119.666 120.400 -0.018 0.000 2.340 353 K HA 0.814 5.136 4.320 0.003 0.000 0.244 353 K C -0.458 176.077 176.600 -0.108 0.000 0.973 353 K CA -0.888 55.372 56.287 -0.044 0.000 0.828 353 K CB 2.022 34.505 32.500 -0.028 0.000 1.226 353 K HN 0.068 nan 8.250 nan 0.000 0.437 354 L N 3.147 124.269 121.223 -0.168 0.000 2.342 354 L HA 0.386 4.728 4.340 0.003 0.000 0.276 354 L C -0.755 175.935 176.870 -0.300 0.000 0.997 354 L CA -0.812 53.822 54.840 -0.342 0.000 0.838 354 L CB 1.233 42.950 42.059 -0.570 0.000 1.224 354 L HN 0.475 nan 8.230 nan 0.000 0.416 355 I N 3.586 123.984 120.570 -0.287 0.000 2.213 355 I HA 0.030 4.202 4.170 0.003 0.000 0.295 355 I C 0.941 176.954 176.117 -0.174 0.000 1.172 355 I CA 0.179 61.371 61.300 -0.180 0.000 1.443 355 I CB -0.592 37.306 38.000 -0.170 0.000 1.491 355 I HN 0.567 nan 8.210 nan 0.000 0.652 356 F N 2.781 122.687 119.950 -0.074 0.000 2.171 356 F HA 0.007 4.536 4.527 0.003 0.000 0.300 356 F C 1.445 177.247 175.800 0.004 0.000 1.090 356 F CA 0.930 58.911 58.000 -0.032 0.000 1.293 356 F CB 0.088 39.071 39.000 -0.029 0.000 1.013 356 F HN 0.482 nan 8.300 nan 0.000 0.486 357 A N -1.728 121.199 122.820 0.179 0.000 2.587 357 A HA 0.520 4.842 4.320 0.003 0.000 0.293 357 A C -2.064 175.544 177.584 0.040 0.000 1.087 357 A CA -1.187 50.914 52.037 0.107 0.000 0.692 357 A CB 0.534 19.605 19.000 0.119 0.000 1.291 357 A HN -0.157 nan 8.150 nan 0.000 0.407 358 P HA -0.143 nan 4.420 nan 0.000 0.217 358 P C 0.393 177.673 177.300 -0.033 0.000 1.148 358 P CA 1.584 64.657 63.100 -0.046 0.000 0.828 358 P CB 0.359 32.019 31.700 -0.067 0.000 0.783 359 D N -1.745 118.656 120.400 0.002 0.000 2.395 359 D HA 0.101 4.743 4.640 0.003 0.000 0.213 359 D C -0.243 176.085 176.300 0.046 0.000 1.110 359 D CA -0.022 53.985 54.000 0.011 0.000 0.835 359 D CB 0.318 41.124 40.800 0.009 0.000 0.965 359 D HN 0.045 nan 8.370 nan 0.000 0.505 360 L N 1.579 122.845 121.223 0.072 0.000 2.457 360 L HA 0.294 4.636 4.340 0.003 0.000 0.252 360 L C -1.344 175.611 176.870 0.142 0.000 1.132 360 L CA -0.463 54.453 54.840 0.127 0.000 0.938 360 L CB 1.329 43.479 42.059 0.151 0.000 1.246 360 L HN -0.344 nan 8.230 nan 0.000 0.476 361 V N 5.389 125.358 119.914 0.091 0.000 2.257 361 V HA 0.346 4.468 4.120 0.003 0.000 0.269 361 V C 0.358 176.495 176.094 0.073 0.000 1.040 361 V CA -0.511 61.820 62.300 0.051 0.000 0.813 361 V CB 0.904 32.707 31.823 -0.033 0.000 1.065 361 V HN 0.468 nan 8.190 nan 0.000 0.457 362 L N 3.079 124.368 121.223 0.110 0.000 2.395 362 L HA 0.456 4.798 4.340 0.003 0.000 0.269 362 L C 0.083 176.977 176.870 0.039 0.000 1.133 362 L CA -0.337 54.549 54.840 0.076 0.000 0.812 362 L CB 0.822 42.912 42.059 0.051 0.000 1.125 362 L HN 0.488 nan 8.230 nan 0.000 0.452 363 D N 0.692 121.129 120.400 0.063 0.000 2.312 363 D HA 0.169 4.811 4.640 0.003 0.000 0.248 363 D C 0.897 177.255 176.300 0.097 0.000 1.086 363 D CA -0.634 53.399 54.000 0.056 0.000 0.948 363 D CB 1.134 41.970 40.800 0.060 0.000 1.162 363 D HN 0.321 nan 8.370 nan 0.000 0.446 364 R N 1.426 121.979 120.500 0.088 0.000 2.171 364 R HA -0.205 4.137 4.340 0.003 0.000 0.232 364 R C 0.823 177.235 176.300 0.187 0.000 1.116 364 R CA 1.841 58.030 56.100 0.148 0.000 0.901 364 R CB -0.729 29.626 30.300 0.092 0.000 0.850 364 R HN 0.585 nan 8.270 nan 0.000 0.431 365 D N 0.722 121.187 120.400 0.109 0.000 2.280 365 D HA -0.189 4.454 4.640 0.003 0.000 0.206 365 D C 1.637 177.989 176.300 0.085 0.000 0.988 365 D CA 0.952 55.000 54.000 0.080 0.000 0.886 365 D CB -0.204 40.630 40.800 0.055 0.000 0.914 365 D HN 0.529 nan 8.370 nan 0.000 0.473 366 E N 0.104 120.375 120.200 0.119 0.000 2.401 366 E HA -0.088 4.264 4.350 0.003 0.000 0.199 366 E C 2.069 178.724 176.600 0.092 0.000 1.023 366 E CA 0.436 56.900 56.400 0.107 0.000 0.859 366 E CB -0.121 29.647 29.700 0.114 0.000 0.780 366 E HN 0.294 nan 8.360 nan 0.000 0.523 367 G N 1.059 109.939 108.800 0.132 0.000 2.484 367 G HA2 -0.225 3.737 3.960 0.003 0.000 0.218 367 G HA3 -0.225 3.737 3.960 0.003 0.000 0.218 367 G C 1.261 176.045 174.900 -0.194 0.000 1.130 367 G CA 0.113 45.118 45.100 -0.159 0.000 0.784 367 G HN 0.152 nan 8.290 nan 0.000 0.543 368 K N -0.278 120.076 120.400 -0.076 0.000 2.589 368 K HA -0.026 4.296 4.320 0.003 0.000 0.195 368 K C 1.805 178.377 176.600 -0.048 0.000 1.040 368 K CA 0.193 56.444 56.287 -0.060 0.000 0.950 368 K CB -0.259 32.230 32.500 -0.017 0.000 0.781 368 K HN 0.301 nan 8.250 nan 0.000 0.486 369 C N 0.433 119.700 119.300 -0.055 0.000 2.514 369 C HA 0.071 4.533 4.460 0.003 0.000 0.271 369 C C 0.801 175.767 174.990 -0.040 0.000 1.399 369 C CA -0.147 58.855 59.018 -0.026 0.000 1.765 369 C CB -0.099 27.637 27.740 -0.007 0.000 1.893 369 C HN 0.035 nan 8.230 nan 0.000 0.531 370 V N 1.145 121.005 119.914 -0.090 0.000 2.487 370 V HA 0.240 4.362 4.120 0.003 0.000 0.298 370 V C -0.145 175.920 176.094 -0.048 0.000 1.028 370 V CA -0.699 61.567 62.300 -0.056 0.000 0.860 370 V CB 1.636 33.416 31.823 -0.072 0.000 0.991 370 V HN 0.326 nan 8.190 nan 0.000 0.427 371 E N 3.352 123.557 120.200 0.008 0.000 2.480 371 E HA 0.304 4.657 4.350 0.003 0.000 0.258 371 E C 1.314 177.950 176.600 0.060 0.000 0.984 371 E CA 1.107 57.515 56.400 0.013 0.000 0.930 371 E CB 0.314 30.022 29.700 0.013 0.000 0.936 371 E HN 1.086 nan 8.360 nan 0.000 0.466 372 G N 4.479 113.276 108.800 -0.006 0.000 2.245 372 G HA2 -0.338 3.624 3.960 0.003 0.000 0.264 372 G HA3 -0.338 3.624 3.960 0.003 0.000 0.264 372 G C 0.764 175.562 174.900 -0.169 0.000 0.985 372 G CA 0.364 45.460 45.100 -0.007 0.000 0.625 372 G HN 0.672 nan 8.290 nan 0.000 0.536 373 I N 0.174 120.527 120.570 -0.361 0.000 3.111 373 I HA 0.168 4.340 4.170 0.003 0.000 0.272 373 I C 2.355 178.041 176.117 -0.718 0.000 1.268 373 I CA 0.946 61.805 61.300 -0.735 0.000 1.467 373 I CB -0.012 37.441 38.000 -0.911 0.000 1.087 373 I HN 0.283 nan 8.210 nan 0.000 0.467 374 L N 0.871 121.821 121.223 -0.455 0.000 2.083 374 L HA -0.215 4.127 4.340 0.003 0.000 0.209 374 L C 2.246 179.039 176.870 -0.128 0.000 1.083 374 L CA 1.912 56.577 54.840 -0.293 0.000 0.752 374 L CB -0.574 41.396 42.059 -0.148 0.000 0.899 374 L HN 0.279 nan 8.230 nan 0.000 0.433 375 E N -0.783 119.346 120.200 -0.118 0.000 2.208 375 E HA -0.164 4.188 4.350 0.003 0.000 0.193 375 E C 2.174 178.759 176.600 -0.024 0.000 0.988 375 E CA 0.826 57.199 56.400 -0.045 0.000 0.828 375 E CB -0.039 29.639 29.700 -0.037 0.000 0.763 375 E HN 0.613 nan 8.360 nan 0.000 0.478 376 I N 0.100 120.630 120.570 -0.068 0.000 2.584 376 I HA -0.154 4.018 4.170 0.003 0.000 0.255 376 I C 1.504 177.758 176.117 0.229 0.000 1.145 376 I CA 0.203 61.513 61.300 0.017 0.000 1.462 376 I CB -0.056 37.911 38.000 -0.056 0.000 1.102 376 I HN 0.128 nan 8.210 nan 0.000 0.433 377 F N 1.376 121.307 119.950 -0.031 0.000 2.146 377 F HA -0.168 4.362 4.527 0.005 0.000 0.298 377 F C 2.330 178.125 175.800 -0.008 0.000 1.096 377 F CA 0.914 58.915 58.000 0.002 0.000 1.275 377 F CB -1.020 37.990 39.000 0.015 0.000 1.008 377 F HN 0.125 nan 8.300 nan 0.000 0.480 378 D N -0.091 120.422 120.400 0.188 0.000 2.104 378 D HA -0.213 4.429 4.640 0.003 0.000 0.194 378 D C 2.471 178.810 176.300 0.064 0.000 0.994 378 D CA 1.248 55.305 54.000 0.094 0.000 0.830 378 D CB -0.448 40.388 40.800 0.061 0.000 0.959 378 D HN 0.230 nan 8.370 nan 0.000 0.452 379 M N 0.239 119.876 119.600 0.063 0.000 2.115 379 M HA -0.190 4.292 4.480 0.003 0.000 0.258 379 M C 2.464 178.789 176.300 0.040 0.000 1.071 379 M CA 1.388 56.716 55.300 0.046 0.000 1.100 379 M CB -0.428 32.187 32.600 0.024 0.000 1.292 379 M HN -0.013 nan 8.290 nan 0.000 0.415 380 L N -0.100 121.152 121.223 0.049 0.000 2.081 380 L HA -0.260 4.082 4.340 0.003 0.000 0.212 380 L C 2.345 179.215 176.870 -0.001 0.000 1.080 380 L CA 1.203 56.056 54.840 0.021 0.000 0.754 380 L CB -0.745 41.304 42.059 -0.016 0.000 0.893 380 L HN 0.372 nan 8.230 nan 0.000 0.433 381 L N -0.656 120.566 121.223 -0.003 0.000 2.027 381 L HA -0.173 4.169 4.340 0.003 0.000 0.206 381 L C 2.898 179.761 176.870 -0.012 0.000 1.074 381 L CA 1.174 56.005 54.840 -0.015 0.000 0.745 381 L CB -0.750 41.308 42.059 -0.002 0.000 0.898 381 L HN 0.229 nan 8.230 nan 0.000 0.433 382 A N -0.397 122.415 122.820 -0.012 0.000 1.877 382 A HA -0.191 4.131 4.320 0.003 0.000 0.216 382 A C 2.374 179.913 177.584 -0.074 0.000 1.186 382 A CA 2.330 54.343 52.037 -0.041 0.000 0.620 382 A CB -0.946 18.030 19.000 -0.041 0.000 0.822 382 A HN 0.382 nan 8.150 nan 0.000 0.443 383 T N -0.232 114.289 114.554 -0.056 0.000 2.746 383 T HA -0.114 4.239 4.350 0.003 0.000 0.267 383 T C 2.008 176.716 174.700 0.012 0.000 1.039 383 T CA 1.919 63.971 62.100 -0.081 0.000 1.142 383 T CB -0.543 68.336 68.868 0.020 0.000 0.866 383 T HN 0.550 nan 8.240 nan 0.000 0.444 384 T N 1.459 116.067 114.554 0.090 0.000 2.746 384 T HA -0.115 4.237 4.350 0.003 0.000 0.267 384 T C 2.303 177.054 174.700 0.085 0.000 1.039 384 T CA 1.456 63.647 62.100 0.152 0.000 1.142 384 T CB -0.497 68.399 68.868 0.047 0.000 0.866 384 T HN 0.369 nan 8.240 nan 0.000 0.444 385 S N 0.579 116.283 115.700 0.007 0.000 2.383 385 S HA -0.171 4.301 4.470 0.003 0.000 0.229 385 S C 2.200 176.779 174.600 -0.034 0.000 1.030 385 S CA 1.335 59.522 58.200 -0.021 0.000 1.002 385 S CB -0.204 62.974 63.200 -0.038 0.000 0.829 385 S HN 0.239 nan 8.310 nan 0.000 0.467 386 R N 0.103 120.548 120.500 -0.090 0.000 2.092 386 R HA 0.095 4.437 4.340 0.003 0.000 0.231 386 R C 1.740 177.958 176.300 -0.137 0.000 1.119 386 R CA 1.621 57.619 56.100 -0.170 0.000 0.970 386 R CB -1.080 29.027 30.300 -0.321 0.000 0.864 386 R HN 0.484 nan 8.270 nan 0.000 0.440 387 F N 0.341 120.289 119.950 -0.003 0.000 2.186 387 F HA 0.034 4.562 4.527 0.003 0.000 0.299 387 F C 2.449 178.260 175.800 0.019 0.000 1.090 387 F CA 1.487 59.507 58.000 0.033 0.000 1.307 387 F CB -0.481 38.563 39.000 0.074 0.000 1.019 387 F HN 0.052 nan 8.300 nan 0.000 0.489 388 R N 0.639 121.238 120.500 0.163 0.000 2.082 388 R HA -0.187 4.155 4.340 0.003 0.000 0.234 388 R C 2.123 178.444 176.300 0.035 0.000 1.136 388 R CA 1.896 58.029 56.100 0.054 0.000 0.935 388 R CB -0.310 29.985 30.300 -0.008 0.000 0.842 388 R HN 0.087 nan 8.270 nan 0.000 0.430 389 E N 0.828 121.036 120.200 0.013 0.000 2.160 389 E HA -0.206 4.146 4.350 0.003 0.000 0.195 389 E C 1.962 178.574 176.600 0.019 0.000 0.991 389 E CA 0.860 57.260 56.400 -0.000 0.000 0.810 389 E CB -0.247 29.440 29.700 -0.022 0.000 0.742 389 E HN 0.447 nan 8.360 nan 0.000 0.466 390 L N 0.285 121.536 121.223 0.046 0.000 2.465 390 L HA -0.050 4.292 4.340 0.003 0.000 0.224 390 L C 0.310 177.237 176.870 0.095 0.000 1.145 390 L CA 0.554 55.436 54.840 0.071 0.000 0.834 390 L CB -0.061 42.062 42.059 0.107 0.000 0.944 390 L HN 0.125 nan 8.230 nan 0.000 0.451 391 K N 0.451 120.909 120.400 0.095 0.000 3.125 391 K HA -0.204 4.118 4.320 0.003 0.000 0.268 391 K C 0.012 176.700 176.600 0.147 0.000 1.078 391 K CA 0.126 56.466 56.287 0.090 0.000 0.775 391 K CB -1.752 30.781 32.500 0.055 0.000 1.253 391 K HN 0.109 nan 8.250 nan 0.000 0.486 392 L N 1.826 123.182 121.223 0.221 0.000 2.640 392 L HA -0.121 4.222 4.340 0.003 0.000 0.280 392 L C 0.561 177.623 176.870 0.320 0.000 1.229 392 L CA 1.312 56.318 54.840 0.276 0.000 0.919 392 L CB 0.404 42.664 42.059 0.334 0.000 1.168 392 L HN 0.080 nan 8.230 nan 0.000 0.496 393 Q N 3.911 123.837 119.800 0.209 0.000 2.260 393 Q HA 0.066 4.408 4.340 0.003 0.000 0.238 393 Q C 0.989 177.042 176.000 0.089 0.000 0.948 393 Q CA -0.248 55.680 55.803 0.208 0.000 0.895 393 Q CB 0.902 29.710 28.738 0.117 0.000 1.218 393 Q HN 0.757 nan 8.270 nan 0.000 0.470 394 H N 2.270 121.366 119.070 0.042 0.000 2.387 394 H HA -0.060 4.498 4.556 0.004 0.000 0.299 394 H C 0.733 175.956 175.328 -0.175 0.000 1.090 394 H CA 1.669 57.551 56.048 -0.277 0.000 1.332 394 H CB 0.671 30.467 29.762 0.056 0.000 1.386 394 H HN 0.446 nan 8.280 nan 0.000 0.516 395 K N 0.271 120.644 120.400 -0.045 0.000 2.217 395 K HA -0.079 4.243 4.320 0.003 0.000 0.202 395 K C 2.064 178.604 176.600 -0.099 0.000 1.051 395 K CA 1.032 57.282 56.287 -0.060 0.000 0.952 395 K CB 0.172 32.712 32.500 0.067 0.000 0.736 395 K HN 0.519 nan 8.250 nan 0.000 0.453 396 E N -0.014 120.137 120.200 -0.082 0.000 2.112 396 E HA -0.174 4.178 4.350 0.003 0.000 0.190 396 E C 1.793 178.311 176.600 -0.136 0.000 0.979 396 E CA 0.739 57.105 56.400 -0.058 0.000 0.814 396 E CB -0.153 29.552 29.700 0.007 0.000 0.762 396 E HN 0.308 nan 8.360 nan 0.000 0.460 397 Y N 1.863 121.916 120.300 -0.412 0.000 2.165 397 Y HA -0.211 4.341 4.550 0.003 0.000 0.286 397 Y C 1.831 177.446 175.900 -0.475 0.000 1.155 397 Y CA 1.383 59.144 58.100 -0.565 0.000 1.164 397 Y CB -0.285 37.530 38.460 -1.076 0.000 0.978 397 Y HN -0.071 nan 8.280 nan 0.000 0.513 398 L N -0.947 119.853 121.223 -0.705 0.000 2.083 398 L HA -0.277 4.065 4.340 0.003 0.000 0.209 398 L C 2.597 179.272 176.870 -0.325 0.000 1.083 398 L CA 1.376 55.845 54.840 -0.618 0.000 0.752 398 L CB -0.880 40.943 42.059 -0.393 0.000 0.899 398 L HN 0.390 nan 8.230 nan 0.000 0.433 399 C N -1.305 117.866 119.300 -0.215 0.000 2.476 399 C HA -0.077 4.385 4.460 0.003 0.000 0.278 399 C C 2.821 177.750 174.990 -0.102 0.000 1.274 399 C CA 0.129 59.083 59.018 -0.106 0.000 1.713 399 C CB -0.307 27.406 27.740 -0.044 0.000 2.039 399 C HN 0.311 nan 8.230 nan 0.000 0.484 400 V N 1.126 120.960 119.914 -0.132 0.000 2.332 400 V HA -0.248 3.874 4.120 0.003 0.000 0.248 400 V C 2.614 178.646 176.094 -0.104 0.000 1.055 400 V CA 1.844 64.093 62.300 -0.085 0.000 1.038 400 V CB -0.622 31.163 31.823 -0.064 0.000 0.651 400 V HN 0.536 nan 8.190 nan 0.000 0.450 401 K N -0.213 120.041 120.400 -0.244 0.000 2.026 401 K HA -0.170 4.152 4.320 0.003 0.000 0.208 401 K C 2.206 178.884 176.600 0.129 0.000 1.048 401 K CA 1.582 57.754 56.287 -0.192 0.000 0.929 401 K CB -0.331 31.837 32.500 -0.555 0.000 0.713 401 K HN 0.470 nan 8.250 nan 0.000 0.439 402 A N 0.675 123.584 122.820 0.148 0.000 2.015 402 A HA -0.130 4.192 4.320 0.003 0.000 0.219 402 A C 2.001 179.590 177.584 0.009 0.000 1.163 402 A CA 1.260 53.357 52.037 0.101 0.000 0.646 402 A CB -0.296 18.695 19.000 -0.015 0.000 0.806 402 A HN 0.269 nan 8.150 nan 0.000 0.448 403 M N -0.865 118.743 119.600 0.012 0.000 2.236 403 M HA 0.038 4.520 4.480 0.003 0.000 0.266 403 M C 1.914 178.231 176.300 0.029 0.000 1.070 403 M CA 1.107 56.412 55.300 0.008 0.000 1.137 403 M CB -0.310 32.294 32.600 0.006 0.000 1.378 403 M HN 0.381 nan 8.290 nan 0.000 0.426 404 I N 0.141 120.740 120.570 0.048 0.000 2.264 404 I HA -0.311 3.862 4.170 0.003 0.000 0.248 404 I C 2.376 178.536 176.117 0.070 0.000 1.111 404 I CA 0.951 62.285 61.300 0.057 0.000 1.382 404 I CB -0.418 37.619 38.000 0.062 0.000 1.060 404 I HN 0.291 nan 8.210 nan 0.000 0.418 405 L N 1.009 122.288 121.223 0.094 0.000 1.988 405 L HA -0.159 4.184 4.340 0.003 0.000 0.207 405 L C 2.273 179.179 176.870 0.060 0.000 1.071 405 L CA 1.893 56.778 54.840 0.077 0.000 0.744 405 L CB -0.601 41.443 42.059 -0.024 0.000 0.893 405 L HN 0.103 nan 8.230 nan 0.000 0.433 406 L N -0.259 120.983 121.223 0.031 0.000 2.265 406 L HA -0.160 4.182 4.340 0.003 0.000 0.215 406 L C 1.968 178.861 176.870 0.039 0.000 1.117 406 L CA 1.331 56.199 54.840 0.047 0.000 0.782 406 L CB -0.636 41.433 42.059 0.018 0.000 0.914 406 L HN 0.529 nan 8.230 nan 0.000 0.441 407 N N -0.437 118.280 118.700 0.029 0.000 2.205 407 N HA -0.048 4.694 4.740 0.003 0.000 0.201 407 N C 1.793 177.309 175.510 0.009 0.000 1.128 407 N CA 0.620 53.679 53.050 0.015 0.000 0.867 407 N CB 0.465 38.958 38.487 0.010 0.000 0.996 407 N HN 0.245 nan 8.380 nan 0.000 0.503 408 S N -0.611 115.104 115.700 0.025 0.000 2.382 408 S HA -0.049 4.423 4.470 0.003 0.000 0.228 408 S C 1.036 175.630 174.600 -0.010 0.000 1.027 408 S CA 0.395 58.605 58.200 0.016 0.000 0.991 408 S CB -0.189 63.038 63.200 0.045 0.000 0.823 408 S HN 0.141 nan 8.310 nan 0.000 0.469 409 S N 1.112 116.810 115.700 -0.003 0.000 2.457 409 S HA 0.476 4.948 4.470 0.003 0.000 0.289 409 S C 1.212 175.741 174.600 -0.118 0.000 1.163 409 S CA -0.904 57.269 58.200 -0.045 0.000 1.078 409 S CB 0.408 63.623 63.200 0.024 0.000 0.987 409 S HN 0.333 nan 8.310 nan 0.000 0.482 410 M N 3.927 123.350 119.600 -0.295 0.000 2.218 410 M HA -0.012 4.470 4.480 0.003 0.000 0.262 410 M C 0.582 176.729 176.300 -0.256 0.000 1.081 410 M CA 1.427 56.495 55.300 -0.387 0.000 1.100 410 M CB -1.710 30.423 32.600 -0.779 0.000 1.258 410 M HN 0.640 nan 8.290 nan 0.000 0.438 422 S N -1.044 114.647 115.700 -0.016 0.000 2.427 422 S HA 0.056 4.529 4.470 0.003 0.000 0.224 422 S C 1.843 176.439 174.600 -0.007 0.000 1.047 422 S CA 1.566 59.755 58.200 -0.019 0.000 0.953 422 S CB -0.204 62.983 63.200 -0.022 0.000 0.824 422 S HN 0.189 nan 8.310 nan 0.000 0.502 423 S N 1.015 116.716 115.700 0.002 0.000 2.382 423 S HA -0.066 4.406 4.470 0.003 0.000 0.228 423 S C 2.028 176.639 174.600 0.018 0.000 1.027 423 S CA 1.251 59.459 58.200 0.014 0.000 0.991 423 S CB -0.316 62.895 63.200 0.018 0.000 0.823 423 S HN 0.531 nan 8.310 nan 0.000 0.469 424 R N 0.627 121.135 120.500 0.012 0.000 2.073 424 R HA 0.002 4.344 4.340 0.003 0.000 0.234 424 R C 2.513 178.835 176.300 0.038 0.000 1.134 424 R CA 1.521 57.632 56.100 0.018 0.000 0.952 424 R CB -0.128 30.173 30.300 0.001 0.000 0.850 424 R HN 0.256 nan 8.270 nan 0.000 0.433 425 K N 0.642 121.056 120.400 0.022 0.000 2.063 425 K HA -0.181 4.141 4.320 0.003 0.000 0.208 425 K C 2.049 178.696 176.600 0.078 0.000 1.048 425 K CA 0.999 57.313 56.287 0.045 0.000 0.928 425 K CB -0.631 31.872 32.500 0.005 0.000 0.713 425 K HN 0.121 nan 8.250 nan 0.000 0.442 426 L N 1.322 122.569 121.223 0.040 0.000 1.989 426 L HA -0.173 4.169 4.340 0.003 0.000 0.211 426 L C 2.293 179.189 176.870 0.044 0.000 1.071 426 L CA 2.215 57.077 54.840 0.037 0.000 0.749 426 L CB -0.988 41.086 42.059 0.025 0.000 0.890 426 L HN 0.201 nan 8.230 nan 0.000 0.431 427 A N -1.292 121.556 122.820 0.048 0.000 1.892 427 A HA -0.369 3.953 4.320 0.003 0.000 0.218 427 A C 2.322 179.938 177.584 0.054 0.000 1.188 427 A CA 2.172 54.236 52.037 0.044 0.000 0.631 427 A CB -1.230 17.797 19.000 0.046 0.000 0.822 427 A HN 0.779 nan 8.150 nan 0.000 0.447 428 H N -0.748 118.317 119.070 -0.008 0.000 2.387 428 H HA 0.038 4.596 4.556 0.003 0.000 0.299 428 H C 1.769 177.089 175.328 -0.013 0.000 1.090 428 H CA 1.746 57.787 56.048 -0.011 0.000 1.332 428 H CB -0.208 29.545 29.762 -0.015 0.000 1.386 428 H HN 0.374 nan 8.280 nan 0.000 0.516 429 L N -0.740 120.470 121.223 -0.021 0.000 2.056 429 L HA -0.113 4.229 4.340 0.003 0.000 0.207 429 L C 2.061 178.876 176.870 -0.092 0.000 1.078 429 L CA 0.660 55.457 54.840 -0.072 0.000 0.749 429 L CB -0.168 41.899 42.059 0.013 0.000 0.901 429 L HN 0.321 nan 8.230 nan 0.000 0.433 430 L N -0.027 121.165 121.223 -0.052 0.000 2.141 430 L HA -0.206 4.136 4.340 0.003 0.000 0.209 430 L C 2.217 179.049 176.870 -0.064 0.000 1.094 430 L CA 1.533 56.347 54.840 -0.043 0.000 0.763 430 L CB -1.055 40.995 42.059 -0.016 0.000 0.908 430 L HN 0.315 nan 8.230 nan 0.000 0.437 431 N N -0.113 118.533 118.700 -0.090 0.000 2.084 431 N HA -0.184 4.558 4.740 0.003 0.000 0.190 431 N C 1.738 177.167 175.510 -0.134 0.000 1.030 431 N CA 1.567 54.557 53.050 -0.101 0.000 0.849 431 N CB 0.140 38.559 38.487 -0.113 0.000 1.012 431 N HN 0.426 nan 8.380 nan 0.000 0.423 432 A N 0.609 123.296 122.820 -0.221 0.000 1.930 432 A HA -0.040 4.282 4.320 0.003 0.000 0.217 432 A C 2.507 180.017 177.584 -0.123 0.000 1.175 432 A CA 1.244 53.157 52.037 -0.206 0.000 0.627 432 A CB -0.575 18.256 19.000 -0.282 0.000 0.815 432 A HN 0.201 nan 8.150 nan 0.000 0.443 433 V N -0.478 119.376 119.914 -0.101 0.000 2.453 433 V HA -0.173 3.949 4.120 0.003 0.000 0.247 433 V C 2.678 178.752 176.094 -0.034 0.000 1.048 433 V CA 2.289 64.550 62.300 -0.065 0.000 1.049 433 V CB -1.234 30.553 31.823 -0.061 0.000 0.672 433 V HN 0.576 nan 8.190 nan 0.000 0.457 434 T N -0.436 114.099 114.554 -0.032 0.000 2.746 434 T HA -0.208 4.144 4.350 0.003 0.000 0.267 434 T C 1.704 176.410 174.700 0.010 0.000 1.039 434 T CA 1.653 63.749 62.100 -0.007 0.000 1.142 434 T CB -0.373 68.490 68.868 -0.009 0.000 0.866 434 T HN 0.433 nan 8.240 nan 0.000 0.444 435 D N 1.034 121.429 120.400 -0.008 0.000 2.178 435 D HA -0.010 4.632 4.640 0.003 0.000 0.201 435 D C 2.268 178.600 176.300 0.054 0.000 0.980 435 D CA 1.024 55.031 54.000 0.012 0.000 0.842 435 D CB -0.148 40.634 40.800 -0.031 0.000 0.948 435 D HN 0.420 nan 8.370 nan 0.000 0.472 436 A N 0.565 123.400 122.820 0.025 0.000 1.929 436 A HA -0.094 4.228 4.320 0.003 0.000 0.216 436 A C 2.092 179.781 177.584 0.174 0.000 1.176 436 A CA 0.596 52.677 52.037 0.073 0.000 0.628 436 A CB -0.404 18.595 19.000 -0.001 0.000 0.816 436 A HN 0.217 nan 8.150 nan 0.000 0.444 437 L N 0.078 121.360 121.223 0.098 0.000 2.005 437 L HA -0.078 4.265 4.340 0.003 0.000 0.207 437 L C 2.359 179.294 176.870 0.109 0.000 1.072 437 L CA 1.906 56.799 54.840 0.088 0.000 0.744 437 L CB -0.810 41.276 42.059 0.047 0.000 0.895 437 L HN 0.146 nan 8.230 nan 0.000 0.433 438 V N -0.735 119.242 119.914 0.106 0.000 2.231 438 V HA -0.370 3.752 4.120 0.003 0.000 0.250 438 V C 2.214 178.392 176.094 0.139 0.000 1.058 438 V CA 2.509 64.869 62.300 0.101 0.000 1.022 438 V CB -1.253 30.626 31.823 0.094 0.000 0.640 438 V HN 0.795 nan 8.190 nan 0.000 0.445 439 W N 0.474 121.772 121.300 -0.005 0.000 2.302 439 W HA -0.263 4.399 4.660 0.003 0.000 0.320 439 W C 2.392 178.913 176.519 0.002 0.000 1.241 439 W CA 2.676 60.020 57.345 -0.002 0.000 1.264 439 W CB -0.696 28.761 29.460 -0.006 0.000 1.154 439 W HN 0.051 nan 8.180 nan 0.000 0.483 440 V N 1.230 121.227 119.914 0.138 0.000 2.287 440 V HA -0.362 3.760 4.120 0.003 0.000 0.248 440 V C 2.278 178.285 176.094 -0.146 0.000 1.053 440 V CA 2.223 64.465 62.300 -0.096 0.000 1.027 440 V CB -0.970 30.903 31.823 0.083 0.000 0.646 440 V HN 0.274 nan 8.190 nan 0.000 0.447 441 I N 0.253 120.794 120.570 -0.048 0.000 2.163 441 I HA -0.277 3.895 4.170 0.003 0.000 0.243 441 I C 2.665 178.729 176.117 -0.088 0.000 1.085 441 I CA 1.595 62.869 61.300 -0.043 0.000 1.347 441 I CB -0.601 37.400 38.000 0.002 0.000 1.044 441 I HN 0.318 nan 8.210 nan 0.000 0.408 442 A N 0.510 123.262 122.820 -0.113 0.000 1.933 442 A HA -0.202 4.120 4.320 0.003 0.000 0.218 442 A C 2.166 179.625 177.584 -0.209 0.000 1.175 442 A CA 1.407 53.364 52.037 -0.133 0.000 0.628 442 A CB -0.365 18.569 19.000 -0.111 0.000 0.814 442 A HN 0.214 nan 8.150 nan 0.000 0.444 443 K N 0.944 121.125 120.400 -0.364 0.000 2.360 443 K HA -0.116 4.206 4.320 0.003 0.000 0.201 443 K C 2.078 178.550 176.600 -0.213 0.000 1.046 443 K CA 1.396 57.449 56.287 -0.389 0.000 0.940 443 K CB -0.638 31.491 32.500 -0.617 0.000 0.748 443 K HN 0.727 nan 8.250 nan 0.000 0.465 444 S N -0.624 114.986 115.700 -0.151 0.000 2.481 444 S HA 0.017 4.489 4.470 0.003 0.000 0.231 444 S C 1.463 176.023 174.600 -0.067 0.000 0.996 444 S CA 0.822 58.970 58.200 -0.087 0.000 0.942 444 S CB -0.188 62.979 63.200 -0.054 0.000 0.768 444 S HN 0.392 nan 8.310 nan 0.000 0.520 445 G N 1.625 110.381 108.800 -0.075 0.000 2.136 445 G HA2 -0.251 3.711 3.960 0.003 0.000 0.242 445 G HA3 -0.251 3.711 3.960 0.003 0.000 0.242 445 G C 0.074 174.953 174.900 -0.035 0.000 0.989 445 G CA 0.255 45.323 45.100 -0.053 0.000 0.682 445 G HN 1.020 nan 8.290 nan 0.000 0.522 446 I N -1.356 119.195 120.570 -0.033 0.000 2.970 446 I HA 0.772 4.944 4.170 0.003 0.000 0.310 446 I C 1.100 177.207 176.117 -0.016 0.000 1.010 446 I CA -0.299 60.989 61.300 -0.020 0.000 1.228 446 I CB 1.163 39.154 38.000 -0.014 0.000 1.433 446 I HN 0.268 nan 8.210 nan 0.000 0.573 447 S N 2.110 117.804 115.700 -0.010 0.000 2.542 447 S HA -0.122 4.350 4.470 0.003 0.000 0.287 447 S C 1.306 175.903 174.600 -0.005 0.000 1.315 447 S CA 0.556 58.752 58.200 -0.006 0.000 1.037 447 S CB 0.540 63.738 63.200 -0.003 0.000 0.822 447 S HN 0.845 nan 8.310 nan 0.000 0.513 448 S N 1.462 117.161 115.700 -0.002 0.000 2.387 448 S HA -0.119 4.353 4.470 0.003 0.000 0.226 448 S C 1.869 176.471 174.600 0.003 0.000 1.026 448 S CA 1.511 59.711 58.200 0.001 0.000 0.972 448 S CB -0.575 62.627 63.200 0.003 0.000 0.814 448 S HN 0.852 nan 8.310 nan 0.000 0.477 449 Q N 0.917 120.719 119.800 0.003 0.000 2.230 449 Q HA 0.062 4.404 4.340 0.003 0.000 0.202 449 Q C 1.969 177.972 176.000 0.004 0.000 0.963 449 Q CA 1.547 57.352 55.803 0.004 0.000 0.866 449 Q CB -0.428 28.312 28.738 0.003 0.000 0.931 449 Q HN 0.599 nan 8.270 nan 0.000 0.452 450 Q N -0.571 119.231 119.800 0.003 0.000 2.245 450 Q HA -0.068 4.274 4.340 0.003 0.000 0.201 450 Q C 2.027 178.031 176.000 0.006 0.000 0.955 450 Q CA 0.907 56.712 55.803 0.004 0.000 0.870 450 Q CB 0.153 28.892 28.738 0.001 0.000 0.945 450 Q HN 0.595 nan 8.270 nan 0.000 0.461 451 Q N -0.181 119.621 119.800 0.004 0.000 2.084 451 Q HA -0.124 4.218 4.340 0.003 0.000 0.202 451 Q C 2.098 178.106 176.000 0.014 0.000 0.978 451 Q CA 1.464 57.271 55.803 0.007 0.000 0.844 451 Q CB 0.093 28.834 28.738 0.004 0.000 0.898 451 Q HN 0.212 nan 8.270 nan 0.000 0.426 452 S N 0.368 116.075 115.700 0.013 0.000 2.387 452 S HA -0.113 4.359 4.470 0.003 0.000 0.226 452 S C 1.751 176.360 174.600 0.016 0.000 1.026 452 S CA 0.889 59.098 58.200 0.015 0.000 0.972 452 S CB -0.089 63.118 63.200 0.012 0.000 0.814 452 S HN 0.234 nan 8.310 nan 0.000 0.477 453 M N 1.749 121.357 119.600 0.013 0.000 2.132 453 M HA 0.074 4.556 4.480 0.003 0.000 0.263 453 M C 1.980 178.291 176.300 0.019 0.000 1.065 453 M CA 1.359 56.667 55.300 0.014 0.000 1.122 453 M CB -0.306 32.300 32.600 0.010 0.000 1.365 453 M HN 0.089 nan 8.290 nan 0.000 0.411 454 R N -0.557 119.957 120.500 0.022 0.000 2.075 454 R HA -0.141 4.201 4.340 0.003 0.000 0.232 454 R C 2.069 178.394 176.300 0.041 0.000 1.126 454 R CA 1.479 57.598 56.100 0.032 0.000 0.963 454 R CB -0.530 29.789 30.300 0.032 0.000 0.858 454 R HN 0.399 nan 8.270 nan 0.000 0.435 455 L N 0.771 122.015 121.223 0.035 0.000 2.012 455 L HA -0.105 4.238 4.340 0.003 0.000 0.210 455 L C 2.239 179.133 176.870 0.040 0.000 1.073 455 L CA 2.217 57.081 54.840 0.040 0.000 0.748 455 L CB -0.748 41.331 42.059 0.033 0.000 0.891 455 L HN 0.228 nan 8.230 nan 0.000 0.431 456 A N -0.479 122.359 122.820 0.030 0.000 1.908 456 A HA -0.230 4.092 4.320 0.003 0.000 0.218 456 A C 2.112 179.714 177.584 0.030 0.000 1.181 456 A CA 1.922 53.974 52.037 0.026 0.000 0.627 456 A CB -0.796 18.215 19.000 0.018 0.000 0.818 456 A HN 0.628 nan 8.150 nan 0.000 0.445 457 N N 0.169 118.888 118.700 0.031 0.000 2.120 457 N HA -0.089 4.653 4.740 0.003 0.000 0.188 457 N C 1.731 177.267 175.510 0.044 0.000 1.024 457 N CA 1.439 54.505 53.050 0.027 0.000 0.852 457 N CB -0.505 37.994 38.487 0.021 0.000 1.003 457 N HN 0.514 nan 8.380 nan 0.000 0.424 458 L N 0.874 122.147 121.223 0.084 0.000 2.017 458 L HA -0.111 4.231 4.340 0.003 0.000 0.208 458 L C 2.272 179.227 176.870 0.141 0.000 1.073 458 L CA 0.905 55.839 54.840 0.156 0.000 0.745 458 L CB -0.487 41.669 42.059 0.161 0.000 0.894 458 L HN 0.122 nan 8.230 nan 0.000 0.432 459 L N -1.171 120.106 121.223 0.090 0.000 2.141 459 L HA -0.184 4.158 4.340 0.003 0.000 0.209 459 L C 2.525 179.429 176.870 0.056 0.000 1.094 459 L CA 1.121 56.004 54.840 0.072 0.000 0.763 459 L CB -0.369 41.718 42.059 0.046 0.000 0.908 459 L HN 0.354 nan 8.230 nan 0.000 0.437 460 M N -0.532 119.095 119.600 0.045 0.000 2.476 460 M HA -0.119 4.363 4.480 0.003 0.000 0.262 460 M C 1.915 178.258 176.300 0.071 0.000 1.079 460 M CA 1.167 56.486 55.300 0.031 0.000 1.104 460 M CB 0.045 32.663 32.600 0.030 0.000 1.409 460 M HN 0.267 nan 8.290 nan 0.000 0.467 461 L N -0.494 120.781 121.223 0.086 0.000 2.492 461 L HA -0.075 4.267 4.340 0.003 0.000 0.223 461 L C 1.954 178.919 176.870 0.158 0.000 1.132 461 L CA 0.222 55.125 54.840 0.105 0.000 0.850 461 L CB -0.249 41.670 42.059 -0.232 0.000 0.966 461 L HN 0.341 nan 8.230 nan 0.000 0.454 462 L N -1.053 120.247 121.223 0.128 0.000 2.201 462 L HA -0.155 4.187 4.340 0.003 0.000 0.212 462 L C 2.550 179.456 176.870 0.060 0.000 1.105 462 L CA 0.832 55.742 54.840 0.116 0.000 0.775 462 L CB -0.277 41.830 42.059 0.080 0.000 0.913 462 L HN 0.222 nan 8.230 nan 0.000 0.440 463 S N -1.597 114.093 115.700 -0.017 0.000 2.383 463 S HA -0.132 4.340 4.470 0.003 0.000 0.227 463 S C 1.833 176.376 174.600 -0.095 0.000 1.026 463 S CA 0.658 58.796 58.200 -0.103 0.000 0.981 463 S CB -0.287 62.776 63.200 -0.229 0.000 0.818 463 S HN 0.466 nan 8.310 nan 0.000 0.472 464 H N 0.655 119.753 119.070 0.047 0.000 2.333 464 H HA 0.062 4.620 4.556 0.003 0.000 0.302 464 H C 2.353 177.739 175.328 0.096 0.000 1.075 464 H CA 1.342 57.434 56.048 0.073 0.000 1.348 464 H CB -0.586 29.181 29.762 0.008 0.000 1.393 464 H HN 0.217 nan 8.280 nan 0.000 0.509 465 V N 1.356 121.399 119.914 0.215 0.000 2.343 465 V HA -0.255 3.867 4.120 0.003 0.000 0.247 465 V C 2.688 178.840 176.094 0.098 0.000 1.051 465 V CA 1.992 64.392 62.300 0.168 0.000 1.036 465 V CB -0.467 31.474 31.823 0.197 0.000 0.654 465 V HN 0.218 nan 8.190 nan 0.000 0.451 466 R N -0.161 120.389 120.500 0.083 0.000 2.096 466 R HA -0.175 4.168 4.340 0.003 0.000 0.235 466 R C 2.353 178.699 176.300 0.076 0.000 1.127 466 R CA 1.918 58.047 56.100 0.048 0.000 0.968 466 R CB -0.925 29.393 30.300 0.030 0.000 0.861 466 R HN 0.721 nan 8.270 nan 0.000 0.440 467 H N -0.799 118.270 119.070 -0.001 0.000 2.389 467 H HA -0.013 4.544 4.556 0.003 0.000 0.299 467 H C 1.477 176.817 175.328 0.020 0.000 1.081 467 H CA 1.229 57.278 56.048 0.003 0.000 1.345 467 H CB 0.195 29.960 29.762 0.007 0.000 1.393 467 H HN 0.373 nan 8.280 nan 0.000 0.520 468 A N 0.056 122.835 122.820 -0.069 0.000 1.930 468 A HA -0.155 4.167 4.320 0.003 0.000 0.217 468 A C 2.638 180.164 177.584 -0.097 0.000 1.175 468 A CA 1.558 53.526 52.037 -0.115 0.000 0.627 468 A CB -0.800 18.196 19.000 -0.006 0.000 0.815 468 A HN 0.485 nan 8.150 nan 0.000 0.443 469 S N 0.056 115.714 115.700 -0.069 0.000 2.383 469 S HA -0.193 4.279 4.470 0.003 0.000 0.227 469 S C 1.775 176.303 174.600 -0.119 0.000 1.026 469 S CA 1.683 59.815 58.200 -0.113 0.000 0.981 469 S CB -0.682 62.442 63.200 -0.128 0.000 0.818 469 S HN 0.742 nan 8.310 nan 0.000 0.472 470 N N 0.462 119.116 118.700 -0.077 0.000 2.084 470 N HA -0.055 4.687 4.740 0.003 0.000 0.190 470 N C 1.881 177.363 175.510 -0.046 0.000 1.030 470 N CA 1.099 54.124 53.050 -0.042 0.000 0.849 470 N CB -0.048 38.453 38.487 0.024 0.000 1.012 470 N HN 0.223 nan 8.380 nan 0.000 0.423 471 K N 0.716 121.056 120.400 -0.100 0.000 2.057 471 K HA -0.037 4.285 4.320 0.003 0.000 0.207 471 K C 2.167 178.758 176.600 -0.015 0.000 1.049 471 K CA 1.061 57.298 56.287 -0.083 0.000 0.931 471 K CB -0.834 31.550 32.500 -0.194 0.000 0.714 471 K HN 0.251 nan 8.250 nan 0.000 0.440 472 G N 1.399 110.183 108.800 -0.026 0.000 2.421 472 G HA2 -0.238 3.724 3.960 0.003 0.000 0.216 472 G HA3 -0.238 3.724 3.960 0.003 0.000 0.216 472 G C 1.593 176.542 174.900 0.082 0.000 1.171 472 G CA 0.663 45.783 45.100 0.035 0.000 0.775 472 G HN 0.136 nan 8.290 nan 0.000 0.543 473 M N 0.065 119.669 119.600 0.007 0.000 2.159 473 M HA -0.045 4.437 4.480 0.003 0.000 0.263 473 M C 2.389 178.733 176.300 0.072 0.000 1.063 473 M CA 1.260 56.580 55.300 0.034 0.000 1.110 473 M CB -0.582 31.996 32.600 -0.037 0.000 1.374 473 M HN 0.223 nan 8.290 nan 0.000 0.411 474 E N -0.131 120.103 120.200 0.057 0.000 2.031 474 E HA -0.208 4.144 4.350 0.003 0.000 0.193 474 E C 2.020 178.658 176.600 0.064 0.000 0.994 474 E CA 1.349 57.782 56.400 0.055 0.000 0.800 474 E CB -0.368 29.361 29.700 0.048 0.000 0.752 474 E HN 0.444 nan 8.360 nan 0.000 0.447 475 H N -0.052 119.021 119.070 0.005 0.000 2.290 475 H HA -0.159 4.403 4.556 0.009 0.000 0.298 475 H C 2.209 177.548 175.328 0.018 0.000 1.087 475 H CA 1.799 57.848 56.048 0.002 0.000 1.291 475 H CB -0.377 29.379 29.762 -0.010 0.000 1.369 475 H HN 0.223 nan 8.280 nan 0.000 0.492 476 L N 1.133 122.425 121.223 0.116 0.000 2.012 476 L HA -0.173 4.169 4.340 0.003 0.000 0.210 476 L C 2.779 179.650 176.870 0.002 0.000 1.073 476 L CA 1.325 56.213 54.840 0.080 0.000 0.748 476 L CB -0.993 41.190 42.059 0.207 0.000 0.891 476 L HN 0.288 nan 8.230 nan 0.000 0.431 477 L N -0.378 120.865 121.223 0.032 0.000 1.989 477 L HA -0.303 4.039 4.340 0.003 0.000 0.211 477 L C 2.502 179.351 176.870 -0.035 0.000 1.071 477 L CA 2.091 56.941 54.840 0.017 0.000 0.749 477 L CB -0.833 41.248 42.059 0.037 0.000 0.890 477 L HN 0.577 nan 8.230 nan 0.000 0.431 478 N N -0.078 118.581 118.700 -0.068 0.000 2.104 478 N HA -0.235 4.507 4.740 0.003 0.000 0.190 478 N C 2.002 177.438 175.510 -0.124 0.000 1.024 478 N CA 1.319 54.314 53.050 -0.091 0.000 0.853 478 N CB 0.055 38.476 38.487 -0.109 0.000 1.008 478 N HN 0.195 nan 8.380 nan 0.000 0.424 479 M N 1.497 120.970 119.600 -0.211 0.000 2.106 479 M HA -0.183 4.299 4.480 0.003 0.000 0.259 479 M C 2.212 178.455 176.300 -0.095 0.000 1.068 479 M CA 1.398 56.594 55.300 -0.173 0.000 1.100 479 M CB -1.086 31.397 32.600 -0.194 0.000 1.351 479 M HN 0.272 nan 8.290 nan 0.000 0.404 480 K N -0.154 120.200 120.400 -0.075 0.000 2.057 480 K HA -0.144 4.178 4.320 0.003 0.000 0.207 480 K C 2.053 178.624 176.600 -0.047 0.000 1.049 480 K CA 1.741 57.994 56.287 -0.058 0.000 0.931 480 K CB 0.012 32.487 32.500 -0.042 0.000 0.714 480 K HN 0.367 nan 8.250 nan 0.000 0.440 481 C N 1.046 120.321 119.300 -0.043 0.000 2.446 481 C HA -0.011 4.451 4.460 0.003 0.000 0.277 481 C C 2.381 177.350 174.990 -0.034 0.000 1.275 481 C CA 0.581 59.579 59.018 -0.032 0.000 1.727 481 C CB -0.604 27.119 27.740 -0.027 0.000 2.010 481 C HN 0.520 nan 8.230 nan 0.000 0.486 482 K N 1.839 122.213 120.400 -0.045 0.000 2.574 482 K HA -0.096 4.226 4.320 0.003 0.000 0.193 482 K C 0.644 177.222 176.600 -0.036 0.000 1.035 482 K CA 0.884 57.147 56.287 -0.040 0.000 0.982 482 K CB -0.710 31.758 32.500 -0.053 0.000 0.795 482 K HN 0.775 nan 8.250 nan 0.000 0.491 483 N N -1.923 116.755 118.700 -0.038 0.000 2.677 483 N HA -0.202 4.540 4.740 0.003 0.000 0.249 483 N C 0.143 175.634 175.510 -0.032 0.000 1.073 483 N CA 0.868 53.897 53.050 -0.036 0.000 0.737 483 N CB -1.955 36.516 38.487 -0.026 0.000 0.999 483 N HN -0.003 nan 8.380 nan 0.000 0.543 484 V N -1.764 118.128 119.914 -0.036 0.000 3.380 484 V HA 0.048 4.170 4.120 0.003 0.000 0.268 484 V C 0.831 176.913 176.094 -0.020 0.000 1.168 484 V CA 0.825 63.111 62.300 -0.024 0.000 1.156 484 V CB -0.175 31.632 31.823 -0.027 0.000 0.785 484 V HN 0.428 nan 8.190 nan 0.000 0.487 485 V N 1.610 121.501 119.914 -0.040 0.000 2.668 485 V HA 0.390 4.512 4.120 0.003 0.000 0.304 485 V C -2.428 173.604 176.094 -0.103 0.000 1.071 485 V CA -1.475 60.794 62.300 -0.052 0.000 0.894 485 V CB 2.306 34.097 31.823 -0.053 0.000 1.008 485 V HN 0.154 nan 8.190 nan 0.000 0.425 486 P HA 0.325 nan 4.420 nan 0.000 0.272 486 P C -0.549 176.526 177.300 -0.375 0.000 1.230 486 P CA -0.024 62.992 63.100 -0.141 0.000 0.788 486 P CB 1.405 33.084 31.700 -0.035 0.000 0.949 487 V N 0.033 119.750 119.914 -0.328 0.000 2.837 487 V HA 0.448 4.570 4.120 0.003 0.000 0.310 487 V C -0.229 175.633 176.094 -0.387 0.000 1.059 487 V CA -0.693 61.335 62.300 -0.453 0.000 1.004 487 V CB 0.297 31.992 31.823 -0.214 0.000 1.045 487 V HN 0.388 nan 8.190 nan 0.000 0.465 488 Y N 0.665 120.946 120.300 -0.031 0.000 2.596 488 Y HA 0.466 5.021 4.550 0.008 0.000 0.326 488 Y C 1.344 177.216 175.900 -0.047 0.000 1.167 488 Y CA -1.190 56.889 58.100 -0.035 0.000 1.246 488 Y CB 0.201 38.640 38.460 -0.035 0.000 1.347 488 Y HN 0.743 nan 8.280 nan 0.000 0.515 489 D N 0.353 120.837 120.400 0.139 0.000 2.380 489 D HA -0.283 4.360 4.640 0.003 0.000 0.198 489 D C 1.761 178.062 176.300 0.002 0.000 1.027 489 D CA 1.939 55.965 54.000 0.044 0.000 0.880 489 D CB -0.822 39.991 40.800 0.022 0.000 1.064 489 D HN 0.434 nan 8.370 nan 0.000 0.465 490 L N -0.743 120.472 121.223 -0.014 0.000 2.095 490 L HA 0.118 4.460 4.340 0.003 0.000 0.204 490 L C 2.176 178.969 176.870 -0.128 0.000 1.080 490 L CA 1.109 55.908 54.840 -0.067 0.000 0.759 490 L CB -0.828 41.184 42.059 -0.079 0.000 0.914 490 L HN 0.181 nan 8.230 nan 0.000 0.439 491 L N -0.781 120.366 121.223 -0.127 0.000 2.127 491 L HA -0.176 4.167 4.340 0.003 0.000 0.211 491 L C 2.253 178.996 176.870 -0.210 0.000 1.089 491 L CA 1.608 56.301 54.840 -0.245 0.000 0.757 491 L CB -0.709 41.250 42.059 -0.167 0.000 0.899 491 L HN 0.395 nan 8.230 nan 0.000 0.434 492 L N -0.553 120.593 121.223 -0.129 0.000 2.131 492 L HA -0.176 4.166 4.340 0.003 0.000 0.210 492 L C 2.347 179.172 176.870 -0.075 0.000 1.092 492 L CA 1.821 56.603 54.840 -0.097 0.000 0.759 492 L CB -0.679 41.337 42.059 -0.073 0.000 0.903 492 L HN 0.377 nan 8.230 nan 0.000 0.435 493 E N -1.128 119.021 120.200 -0.085 0.000 2.107 493 E HA -0.155 4.197 4.350 0.003 0.000 0.191 493 E C 2.023 178.588 176.600 -0.059 0.000 0.982 493 E CA 1.256 57.620 56.400 -0.060 0.000 0.809 493 E CB -0.050 29.614 29.700 -0.061 0.000 0.756 493 E HN 0.374 nan 8.360 nan 0.000 0.459 494 M N -0.253 119.258 119.600 -0.149 0.000 2.123 494 M HA -0.056 4.426 4.480 0.003 0.000 0.263 494 M C 2.368 178.720 176.300 0.087 0.000 1.069 494 M CA 1.141 56.347 55.300 -0.156 0.000 1.133 494 M CB -1.074 31.080 32.600 -0.742 0.000 1.356 494 M HN 0.174 nan 8.290 nan 0.000 0.415 495 L N 0.630 121.883 121.223 0.050 0.000 1.989 495 L HA -0.284 4.058 4.340 0.003 0.000 0.211 495 L C 2.438 179.396 176.870 0.145 0.000 1.071 495 L CA 1.267 56.227 54.840 0.199 0.000 0.749 495 L CB -0.749 41.381 42.059 0.118 0.000 0.890 495 L HN 0.361 nan 8.230 nan 0.000 0.431 496 N N 0.377 119.121 118.700 0.074 0.000 2.036 496 N HA -0.130 4.612 4.740 0.003 0.000 0.195 496 N C 1.113 176.672 175.510 0.083 0.000 1.037 496 N CA 1.011 54.098 53.050 0.062 0.000 0.855 496 N CB -0.699 37.807 38.487 0.032 0.000 1.033 496 N HN 0.357 nan 8.380 nan 0.000 0.423 497 A N 0.000 122.874 122.820 0.091 0.000 2.254 497 A HA 0.000 4.322 4.320 0.003 0.000 0.244 497 A CA 0.000 52.100 52.037 0.105 0.000 0.836 497 A CB 0.000 19.086 19.000 0.144 0.000 0.831 497 A HN 0.000 nan 8.150 nan 0.000 0.486