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 1qkm_1_A DATA FIRST_RESID 260 DATA SEQUENCE LDALSPEQLV LTLLEAEPPH VLISRPXXXX XXASMMMSLT KLADKELVHM DATA SEQUENCE ISWAKKIPGF VELSLFDQVR LLESCWMEVL MMGLMWRSID HPGKLIFAPD DATA SEQUENCE LVLDRDEGKC VEGILEIFDM LLATTSRFRE LKLQHKEYLC VKAMILLNSS DATA SEQUENCE MYPLVXXXXX ADSSRKLAHL LNAVTDALVW VIAKSGISSQ QQSMRLANLL DATA SEQUENCE MLLSHVRHAS NKGMEHLLNM KCKNVVPVYD LLLEMLNAHV L 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 260 L HA 0.000 nan 4.340 nan 0.000 0.249 260 L C 0.000 176.860 176.870 -0.017 0.000 1.165 260 L CA 0.000 54.846 54.840 0.011 0.000 0.813 260 L CB 0.000 42.069 42.059 0.016 0.000 0.961 261 D N -0.057 120.327 120.400 -0.026 0.000 2.347 261 D HA 0.436 5.076 4.640 0.000 0.000 0.213 261 D C 2.015 178.283 176.300 -0.054 0.000 0.985 261 D CA 1.803 55.775 54.000 -0.046 0.000 0.879 261 D CB 0.080 40.855 40.800 -0.041 0.000 0.919 261 D HN 1.493 nan 8.370 nan 0.000 0.526 262 A N -0.112 122.684 122.820 -0.039 0.000 2.014 262 A HA 0.267 4.587 4.320 0.000 0.000 0.218 262 A C 2.064 179.615 177.584 -0.055 0.000 1.163 262 A CA 0.692 52.704 52.037 -0.041 0.000 0.652 262 A CB -0.152 18.833 19.000 -0.025 0.000 0.808 262 A HN 0.497 nan 8.150 nan 0.000 0.449 263 L N -0.507 120.681 121.223 -0.058 0.000 2.607 263 L HA 0.134 4.474 4.340 0.000 0.000 0.228 263 L C 1.062 177.865 176.870 -0.111 0.000 1.123 263 L CA -0.222 54.573 54.840 -0.076 0.000 0.890 263 L CB 0.136 42.157 42.059 -0.063 0.000 1.103 263 L HN 0.280 nan 8.230 nan 0.000 0.468 264 S N 0.530 116.155 115.700 -0.126 0.000 2.549 264 S HA 0.088 4.558 4.470 0.000 0.000 0.286 264 S C -1.271 173.166 174.600 -0.271 0.000 1.314 264 S CA -1.163 56.925 58.200 -0.185 0.000 1.062 264 S CB 1.023 64.121 63.200 -0.168 0.000 0.865 264 S HN -0.046 nan 8.310 nan 0.000 0.498 265 P HA -0.150 nan 4.420 nan 0.000 0.213 265 P C 1.042 177.924 177.300 -0.696 0.000 1.176 265 P CA 1.493 64.249 63.100 -0.572 0.000 0.919 265 P CB 0.043 31.208 31.700 -0.891 0.000 0.791 266 E N -0.642 118.971 120.200 -0.979 0.000 2.051 266 E HA -0.227 4.123 4.350 0.000 0.000 0.192 266 E C 2.214 178.681 176.600 -0.221 0.000 0.991 266 E CA 1.303 57.363 56.400 -0.568 0.000 0.799 266 E CB -0.968 28.523 29.700 -0.348 0.000 0.748 266 E HN 0.294 nan 8.360 nan 0.000 0.449 267 Q N 0.160 119.833 119.800 -0.211 0.000 2.084 267 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 267 Q C 2.002 177.947 176.000 -0.092 0.000 0.978 267 Q CA 1.011 56.744 55.803 -0.116 0.000 0.844 267 Q CB -0.220 28.455 28.738 -0.104 0.000 0.898 267 Q HN 0.311 nan 8.270 nan 0.000 0.426 268 L N -0.504 120.646 121.223 -0.121 0.000 2.046 268 L HA -0.100 4.240 4.340 0.000 0.000 0.208 268 L C 2.052 178.899 176.870 -0.039 0.000 1.077 268 L CA 1.512 56.305 54.840 -0.079 0.000 0.747 268 L CB -0.773 41.232 42.059 -0.091 0.000 0.896 268 L HN 0.178 nan 8.230 nan 0.000 0.432 269 V N -0.294 119.608 119.914 -0.021 0.000 2.287 269 V HA -0.318 3.802 4.120 0.000 0.000 0.248 269 V C 2.628 178.748 176.094 0.043 0.000 1.053 269 V CA 2.122 64.449 62.300 0.045 0.000 1.027 269 V CB -0.559 31.348 31.823 0.140 0.000 0.646 269 V HN 0.443 nan 8.190 nan 0.000 0.447 270 L N -0.502 120.738 121.223 0.029 0.000 2.131 270 L HA -0.167 4.173 4.340 0.000 0.000 0.210 270 L C 2.583 179.467 176.870 0.023 0.000 1.092 270 L CA 1.768 56.628 54.840 0.032 0.000 0.759 270 L CB -0.746 41.326 42.059 0.021 0.000 0.903 270 L HN 0.378 nan 8.230 nan 0.000 0.435 271 T N 0.031 114.588 114.554 0.004 0.000 2.777 271 T HA -0.118 4.232 4.350 0.000 0.000 0.266 271 T C 1.948 176.658 174.700 0.017 0.000 1.040 271 T CA 1.031 63.132 62.100 0.002 0.000 1.141 271 T CB -0.134 68.722 68.868 -0.022 0.000 0.868 271 T HN 0.194 nan 8.240 nan 0.000 0.444 272 L N 0.513 121.747 121.223 0.019 0.000 2.083 272 L HA -0.048 4.292 4.340 0.000 0.000 0.209 272 L C 2.436 179.364 176.870 0.096 0.000 1.083 272 L CA 0.716 55.589 54.840 0.055 0.000 0.752 272 L CB -0.586 41.499 42.059 0.043 0.000 0.899 272 L HN 0.229 nan 8.230 nan 0.000 0.433 273 L N -0.046 121.223 121.223 0.077 0.000 2.012 273 L HA -0.220 4.120 4.340 0.000 0.000 0.210 273 L C 2.497 179.423 176.870 0.093 0.000 1.073 273 L CA 1.865 56.760 54.840 0.092 0.000 0.748 273 L CB -0.523 41.585 42.059 0.082 0.000 0.891 273 L HN 0.202 nan 8.230 nan 0.000 0.431 274 E N -0.227 120.018 120.200 0.075 0.000 2.347 274 E HA -0.018 4.332 4.350 0.000 0.000 0.196 274 E C 1.929 178.584 176.600 0.092 0.000 1.008 274 E CA 0.888 57.331 56.400 0.072 0.000 0.852 274 E CB -0.178 29.553 29.700 0.052 0.000 0.783 274 E HN 0.643 nan 8.360 nan 0.000 0.505 275 A N 1.158 124.050 122.820 0.121 0.000 2.238 275 A HA -0.026 4.294 4.320 0.000 0.000 0.208 275 A C 0.832 178.591 177.584 0.293 0.000 1.177 275 A CA -0.031 52.117 52.037 0.185 0.000 0.804 275 A CB 0.018 19.116 19.000 0.162 0.000 0.823 275 A HN -0.055 nan 8.150 nan 0.000 0.482 276 E N 1.696 122.011 120.200 0.191 0.000 2.452 276 E HA 0.115 4.465 4.350 0.000 0.000 0.261 276 E C -2.167 174.462 176.600 0.047 0.000 0.987 276 E CA -1.094 55.364 56.400 0.097 0.000 0.926 276 E CB 0.221 29.964 29.700 0.071 0.000 0.934 276 E HN 0.297 nan 8.360 nan 0.000 0.452 277 P HA 0.162 nan 4.420 nan 0.000 0.272 277 P C -2.249 174.973 177.300 -0.131 0.000 1.230 277 P CA -0.981 62.084 63.100 -0.059 0.000 0.788 277 P CB -0.385 31.263 31.700 -0.087 0.000 0.949 278 P HA 0.131 nan 4.420 nan 0.000 0.277 278 P C -0.143 177.036 177.300 -0.203 0.000 1.271 278 P CA -0.169 62.815 63.100 -0.192 0.000 0.795 278 P CB 0.445 31.996 31.700 -0.248 0.000 1.101 279 H N -0.979 118.026 119.070 -0.109 0.000 2.732 279 H HA 0.204 4.760 4.556 0.000 0.000 0.351 279 H C -0.280 174.994 175.328 -0.090 0.000 1.090 279 H CA 0.137 56.141 56.048 -0.073 0.000 1.431 279 H CB 0.756 30.493 29.762 -0.041 0.000 1.447 279 H HN 0.052 nan 8.280 nan 0.000 0.582 280 V N 5.897 125.850 119.914 0.065 0.000 2.495 280 V HA 0.268 4.388 4.120 0.000 0.000 0.298 280 V C 0.213 176.360 176.094 0.089 0.000 1.031 280 V CA -0.677 61.663 62.300 0.067 0.000 0.871 280 V CB 1.878 33.753 31.823 0.087 0.000 0.988 280 V HN 0.471 nan 8.190 nan 0.000 0.432 281 L N 4.087 125.357 121.223 0.078 0.000 2.334 281 L HA 0.508 4.848 4.340 0.000 0.000 0.273 281 L C 0.973 177.878 176.870 0.058 0.000 1.013 281 L CA -0.539 54.337 54.840 0.061 0.000 0.816 281 L CB 1.918 44.001 42.059 0.041 0.000 1.278 281 L HN 0.566 nan 8.230 nan 0.000 0.431 282 I N 0.737 121.336 120.570 0.047 0.000 2.500 282 I HA -0.072 4.098 4.170 0.000 0.000 0.252 282 I C 1.255 177.390 176.117 0.029 0.000 1.142 282 I CA 0.962 62.285 61.300 0.038 0.000 1.451 282 I CB 0.156 38.173 38.000 0.029 0.000 1.093 282 I HN 0.786 nan 8.210 nan 0.000 0.430 283 S N 0.982 116.697 115.700 0.025 0.000 3.550 283 S HA -0.236 4.235 4.470 0.000 0.000 0.372 283 S C 0.564 175.173 174.600 0.014 0.000 0.966 283 S CA 0.611 58.822 58.200 0.019 0.000 1.229 283 S CB -2.113 61.100 63.200 0.022 0.000 0.917 283 S HN 0.824 nan 8.310 nan 0.000 0.496 284 R N 0.772 121.279 120.500 0.012 0.000 2.537 284 R HA 0.539 4.879 4.340 0.000 0.000 0.280 284 R C -0.837 175.467 176.300 0.007 0.000 1.058 284 R CA -0.570 55.535 56.100 0.008 0.000 1.057 284 R CB -1.232 29.072 30.300 0.006 0.000 0.973 284 R HN 0.393 nan 8.270 nan 0.000 0.438 293 S N -0.637 115.064 115.700 0.001 0.000 2.387 293 S HA 0.032 4.502 4.470 0.000 0.000 0.221 293 S C 2.033 176.629 174.600 -0.007 0.000 1.041 293 S CA 1.378 59.577 58.200 -0.001 0.000 0.959 293 S CB -0.315 62.885 63.200 0.000 0.000 0.843 293 S HN 0.515 nan 8.310 nan 0.000 0.488 294 M N 0.751 120.347 119.600 -0.008 0.000 2.080 294 M HA -0.110 4.370 4.480 0.000 0.000 0.260 294 M C 1.719 178.001 176.300 -0.031 0.000 1.068 294 M CA 1.555 56.843 55.300 -0.021 0.000 1.109 294 M CB -0.200 32.394 32.600 -0.011 0.000 1.342 294 M HN 0.295 nan 8.290 nan 0.000 0.405 295 M N -0.538 119.058 119.600 -0.007 0.000 2.229 295 M HA -0.163 4.317 4.480 0.000 0.000 0.264 295 M C 2.164 178.469 176.300 0.008 0.000 1.063 295 M CA 1.486 56.793 55.300 0.011 0.000 1.114 295 M CB -1.376 31.250 32.600 0.043 0.000 1.387 295 M HN 0.443 nan 8.290 nan 0.000 0.420 296 M N 0.257 119.859 119.600 0.003 0.000 2.132 296 M HA -0.052 4.428 4.480 0.000 0.000 0.263 296 M C 2.197 178.494 176.300 -0.004 0.000 1.065 296 M CA 1.640 56.943 55.300 0.005 0.000 1.122 296 M CB -0.367 32.235 32.600 0.004 0.000 1.365 296 M HN 0.115 nan 8.290 nan 0.000 0.411 297 S N 0.351 116.040 115.700 -0.019 0.000 2.356 297 S HA -0.064 4.406 4.470 0.000 0.000 0.223 297 S C 1.833 176.402 174.600 -0.052 0.000 1.032 297 S CA 1.473 59.654 58.200 -0.031 0.000 1.005 297 S CB -0.562 62.611 63.200 -0.045 0.000 0.867 297 S HN 0.527 nan 8.310 nan 0.000 0.449 298 L N 1.303 122.471 121.223 -0.091 0.000 2.046 298 L HA -0.121 4.219 4.340 0.000 0.000 0.208 298 L C 2.928 179.801 176.870 0.006 0.000 1.077 298 L CA 1.619 56.390 54.840 -0.114 0.000 0.747 298 L CB -1.265 40.690 42.059 -0.173 0.000 0.896 298 L HN 0.487 nan 8.230 nan 0.000 0.432 299 T N -3.631 110.941 114.554 0.030 0.000 2.904 299 T HA -0.167 4.183 4.350 0.000 0.000 0.267 299 T C 2.006 176.729 174.700 0.038 0.000 1.059 299 T CA 1.246 63.383 62.100 0.061 0.000 1.137 299 T CB -0.156 68.751 68.868 0.065 0.000 0.879 299 T HN 0.094 nan 8.240 nan 0.000 0.467 300 K N 0.802 121.216 120.400 0.023 0.000 2.057 300 K HA 0.087 4.407 4.320 0.000 0.000 0.206 300 K C 2.334 178.953 176.600 0.032 0.000 1.050 300 K CA 1.053 57.351 56.287 0.019 0.000 0.935 300 K CB -1.130 31.378 32.500 0.014 0.000 0.715 300 K HN 0.480 nan 8.250 nan 0.000 0.439 301 L N 0.875 122.122 121.223 0.041 0.000 2.017 301 L HA 0.107 4.447 4.340 0.000 0.000 0.208 301 L C 2.499 179.423 176.870 0.091 0.000 1.073 301 L CA 2.518 57.399 54.840 0.068 0.000 0.745 301 L CB -1.196 40.907 42.059 0.074 0.000 0.894 301 L HN 0.346 nan 8.230 nan 0.000 0.432 302 A N -0.656 122.227 122.820 0.105 0.000 1.883 302 A HA -0.318 4.002 4.320 0.000 0.000 0.217 302 A C 2.101 179.714 177.584 0.048 0.000 1.186 302 A CA 2.053 54.169 52.037 0.133 0.000 0.624 302 A CB -1.184 17.945 19.000 0.215 0.000 0.822 302 A HN 0.634 nan 8.150 nan 0.000 0.444 303 D N -0.651 119.747 120.400 -0.002 0.000 2.144 303 D HA -0.156 4.484 4.640 0.000 0.000 0.199 303 D C 1.922 178.209 176.300 -0.022 0.000 0.984 303 D CA 1.710 55.678 54.000 -0.053 0.000 0.834 303 D CB -0.099 40.672 40.800 -0.049 0.000 0.955 303 D HN 0.497 nan 8.370 nan 0.000 0.465 304 K N 0.006 120.419 120.400 0.023 0.000 2.057 304 K HA -0.110 4.210 4.320 0.000 0.000 0.206 304 K C 2.220 178.876 176.600 0.093 0.000 1.050 304 K CA 1.155 57.470 56.287 0.048 0.000 0.935 304 K CB -0.097 32.456 32.500 0.089 0.000 0.715 304 K HN 0.317 nan 8.250 nan 0.000 0.439 305 E N 0.965 121.239 120.200 0.124 0.000 2.150 305 E HA -0.128 4.222 4.350 0.000 0.000 0.193 305 E C 2.013 178.678 176.600 0.109 0.000 0.985 305 E CA 0.650 57.150 56.400 0.167 0.000 0.814 305 E CB -0.063 29.718 29.700 0.136 0.000 0.752 305 E HN 0.248 nan 8.360 nan 0.000 0.466 306 L N 0.573 121.820 121.223 0.040 0.000 2.131 306 L HA -0.187 4.153 4.340 0.000 0.000 0.210 306 L C 2.411 179.259 176.870 -0.037 0.000 1.092 306 L CA 0.624 55.464 54.840 -0.001 0.000 0.759 306 L CB -0.444 41.561 42.059 -0.091 0.000 0.903 306 L HN 0.065 nan 8.230 nan 0.000 0.435 307 V N -0.713 119.142 119.914 -0.098 0.000 2.287 307 V HA -0.317 3.803 4.120 0.000 0.000 0.248 307 V C 2.449 178.436 176.094 -0.180 0.000 1.053 307 V CA 1.772 63.967 62.300 -0.176 0.000 1.027 307 V CB -0.827 30.811 31.823 -0.309 0.000 0.646 307 V HN 0.491 nan 8.190 nan 0.000 0.447 308 H N -1.425 117.672 119.070 0.046 0.000 2.462 308 H HA 0.014 4.570 4.556 0.000 0.000 0.292 308 H C 2.236 177.616 175.328 0.087 0.000 1.049 308 H CA 1.380 57.464 56.048 0.061 0.000 1.334 308 H CB -0.142 29.646 29.762 0.042 0.000 1.404 308 H HN 0.303 nan 8.280 nan 0.000 0.544 309 M N 1.059 120.756 119.600 0.161 0.000 2.132 309 M HA -0.107 4.373 4.480 0.000 0.000 0.263 309 M C 2.098 178.536 176.300 0.230 0.000 1.065 309 M CA 1.149 56.563 55.300 0.191 0.000 1.122 309 M CB -0.512 32.165 32.600 0.128 0.000 1.365 309 M HN 0.154 nan 8.290 nan 0.000 0.411 310 I N -0.666 119.941 120.570 0.061 0.000 2.179 310 I HA -0.294 3.876 4.170 0.000 0.000 0.242 310 I C 2.617 178.714 176.117 -0.033 0.000 1.088 310 I CA 1.431 62.690 61.300 -0.067 0.000 1.357 310 I CB -0.604 37.235 38.000 -0.269 0.000 1.051 310 I HN 0.322 nan 8.210 nan 0.000 0.409 311 S N 0.037 115.772 115.700 0.058 0.000 2.368 311 S HA -0.264 4.206 4.470 0.000 0.000 0.225 311 S C 1.810 176.480 174.600 0.116 0.000 1.030 311 S CA 1.536 59.797 58.200 0.103 0.000 0.999 311 S CB -0.481 62.815 63.200 0.159 0.000 0.844 311 S HN 0.587 nan 8.310 nan 0.000 0.459 312 W N 2.251 123.523 121.300 -0.046 0.000 2.355 312 W HA -0.054 4.606 4.660 0.000 0.000 0.309 312 W C 2.315 178.731 176.519 -0.171 0.000 1.206 312 W CA 1.605 58.904 57.345 -0.078 0.000 1.284 312 W CB -1.005 28.413 29.460 -0.069 0.000 1.145 312 W HN 0.298 nan 8.180 nan 0.000 0.502 313 A N 0.845 123.418 122.820 -0.413 0.000 1.908 313 A HA -0.257 4.063 4.320 0.000 0.000 0.218 313 A C 1.957 179.025 177.584 -0.861 0.000 1.181 313 A CA 2.180 53.560 52.037 -1.096 0.000 0.627 313 A CB -0.841 17.468 19.000 -1.152 0.000 0.818 313 A HN 0.428 nan 8.150 nan 0.000 0.445 314 K N -0.449 119.736 120.400 -0.358 0.000 2.360 314 K HA -0.081 4.239 4.320 0.000 0.000 0.201 314 K C 1.505 178.065 176.600 -0.068 0.000 1.046 314 K CA 1.290 57.546 56.287 -0.052 0.000 0.945 314 K CB -0.065 32.462 32.500 0.044 0.000 0.750 314 K HN 0.451 nan 8.250 nan 0.000 0.464 315 K N 0.370 120.668 120.400 -0.170 0.000 2.393 315 K HA 0.140 4.460 4.320 0.000 0.000 0.193 315 K C 0.200 176.687 176.600 -0.189 0.000 1.026 315 K CA 0.034 56.245 56.287 -0.126 0.000 1.064 315 K CB 0.353 32.810 32.500 -0.070 0.000 0.833 315 K HN 0.058 nan 8.250 nan 0.000 0.521 316 I N 3.558 123.931 120.570 -0.329 0.000 2.517 316 I HA 0.042 4.212 4.170 0.000 0.000 0.285 316 I C -2.220 173.833 176.117 -0.107 0.000 1.106 316 I CA -2.264 58.864 61.300 -0.287 0.000 1.402 316 I CB 0.387 38.117 38.000 -0.451 0.000 1.399 316 I HN -0.229 nan 8.210 nan 0.000 0.535 317 P HA -0.038 nan 4.420 nan 0.000 0.260 317 P C 0.873 178.175 177.300 0.002 0.000 1.172 317 P CA 0.893 63.976 63.100 -0.029 0.000 0.760 317 P CB 0.476 32.154 31.700 -0.036 0.000 0.773 318 G N 2.890 111.703 108.800 0.022 0.000 2.284 318 G HA2 -0.396 3.564 3.960 0.000 0.000 0.247 318 G HA3 -0.396 3.564 3.960 0.000 0.000 0.247 318 G C 0.899 175.823 174.900 0.040 0.000 1.012 318 G CA 0.255 45.372 45.100 0.029 0.000 0.618 318 G HN 0.499 nan 8.290 nan 0.000 0.521 319 F N 2.247 122.146 119.950 -0.085 0.000 2.095 319 F HA -0.071 4.456 4.527 0.000 0.000 0.298 319 F C 2.691 178.456 175.800 -0.059 0.000 1.104 319 F CA 3.155 61.100 58.000 -0.091 0.000 1.232 319 F CB -0.220 38.686 39.000 -0.157 0.000 0.987 319 F HN 0.517 nan 8.300 nan 0.000 0.475 320 V N -2.502 117.437 119.914 0.043 0.000 3.305 320 V HA -0.059 4.061 4.120 0.000 0.000 0.269 320 V C 1.476 177.520 176.094 -0.084 0.000 1.157 320 V CA 1.559 63.837 62.300 -0.037 0.000 1.157 320 V CB -0.961 30.897 31.823 0.059 0.000 0.772 320 V HN 0.276 nan 8.190 nan 0.000 0.498 321 E N 0.121 120.273 120.200 -0.080 0.000 2.442 321 E HA 0.361 4.711 4.350 0.000 0.000 0.195 321 E C 0.954 177.499 176.600 -0.092 0.000 1.030 321 E CA -0.084 56.279 56.400 -0.063 0.000 0.869 321 E CB -0.063 29.618 29.700 -0.032 0.000 0.857 321 E HN 0.780 nan 8.360 nan 0.000 0.505 322 L N 1.561 122.682 121.223 -0.171 0.000 2.472 322 L HA 0.227 4.567 4.340 0.000 0.000 0.260 322 L C 1.105 177.892 176.870 -0.139 0.000 1.209 322 L CA -0.338 54.395 54.840 -0.177 0.000 0.817 322 L CB 0.599 42.462 42.059 -0.327 0.000 1.106 322 L HN 0.218 nan 8.230 nan 0.000 0.479 323 S N 0.921 116.581 115.700 -0.067 0.000 2.579 323 S HA 0.053 4.523 4.470 0.000 0.000 0.275 323 S C 1.152 175.734 174.600 -0.029 0.000 1.345 323 S CA -0.723 57.469 58.200 -0.013 0.000 1.031 323 S CB 0.785 64.025 63.200 0.068 0.000 0.892 323 S HN 0.507 nan 8.310 nan 0.000 0.529 324 L N 1.280 122.507 121.223 0.007 0.000 2.079 324 L HA -0.050 4.290 4.340 0.000 0.000 0.210 324 L C 2.090 178.988 176.870 0.046 0.000 1.081 324 L CA 1.840 56.685 54.840 0.008 0.000 0.752 324 L CB -1.597 40.484 42.059 0.036 0.000 0.896 324 L HN 0.948 nan 8.230 nan 0.000 0.433 325 F N 1.220 121.149 119.950 -0.035 0.000 2.102 325 F HA -0.243 4.284 4.527 0.000 0.000 0.298 325 F C 2.205 177.997 175.800 -0.013 0.000 1.105 325 F CA 1.794 59.786 58.000 -0.014 0.000 1.239 325 F CB -0.151 38.843 39.000 -0.009 0.000 0.991 325 F HN 0.145 nan 8.300 nan 0.000 0.474 326 D N 0.067 120.441 120.400 -0.043 0.000 2.117 326 D HA -0.159 4.481 4.640 0.000 0.000 0.198 326 D C 2.251 178.431 176.300 -0.201 0.000 0.982 326 D CA 1.306 55.204 54.000 -0.170 0.000 0.828 326 D CB -0.510 40.271 40.800 -0.032 0.000 0.967 326 D HN 0.496 nan 8.370 nan 0.000 0.464 327 Q N 0.302 119.955 119.800 -0.245 0.000 2.061 327 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 327 Q C 2.399 178.407 176.000 0.013 0.000 0.984 327 Q CA 1.050 56.696 55.803 -0.262 0.000 0.846 327 Q CB -0.092 28.427 28.738 -0.366 0.000 0.902 327 Q HN 0.146 nan 8.270 nan 0.000 0.421 328 V N 0.411 120.298 119.914 -0.044 0.000 2.358 328 V HA -0.264 3.856 4.120 0.000 0.000 0.246 328 V C 2.429 178.495 176.094 -0.047 0.000 1.047 328 V CA 1.813 64.101 62.300 -0.021 0.000 1.035 328 V CB -0.497 31.306 31.823 -0.034 0.000 0.658 328 V HN 0.186 nan 8.190 nan 0.000 0.452 329 R N -0.655 119.736 120.500 -0.181 0.000 2.096 329 R HA 0.010 4.350 4.340 0.000 0.000 0.235 329 R C 2.218 178.515 176.300 -0.006 0.000 1.127 329 R CA 1.355 57.358 56.100 -0.162 0.000 0.968 329 R CB -0.910 29.159 30.300 -0.385 0.000 0.861 329 R HN 0.609 nan 8.270 nan 0.000 0.440 330 L N -0.025 121.212 121.223 0.024 0.000 2.027 330 L HA -0.056 4.284 4.340 0.000 0.000 0.206 330 L C 2.509 179.474 176.870 0.158 0.000 1.074 330 L CA 1.467 56.375 54.840 0.113 0.000 0.745 330 L CB -0.522 41.647 42.059 0.185 0.000 0.898 330 L HN 0.199 nan 8.230 nan 0.000 0.433 331 L N -0.515 120.815 121.223 0.178 0.000 2.046 331 L HA -0.204 4.136 4.340 0.000 0.000 0.208 331 L C 2.759 179.761 176.870 0.220 0.000 1.077 331 L CA 1.159 56.107 54.840 0.179 0.000 0.747 331 L CB -0.565 41.574 42.059 0.134 0.000 0.896 331 L HN 0.322 nan 8.230 nan 0.000 0.432 332 E N -0.353 119.958 120.200 0.185 0.000 2.150 332 E HA -0.221 4.129 4.350 0.000 0.000 0.193 332 E C 2.253 179.086 176.600 0.388 0.000 0.985 332 E CA 1.434 58.002 56.400 0.281 0.000 0.814 332 E CB 0.151 29.964 29.700 0.188 0.000 0.752 332 E HN 0.333 nan 8.360 nan 0.000 0.466 333 S N -0.346 115.497 115.700 0.239 0.000 2.425 333 S HA -0.086 4.384 4.470 0.000 0.000 0.225 333 S C 2.248 176.905 174.600 0.094 0.000 1.024 333 S CA 1.033 59.331 58.200 0.164 0.000 0.951 333 S CB -0.331 62.939 63.200 0.116 0.000 0.796 333 S HN 0.561 nan 8.310 nan 0.000 0.498 334 C N 2.338 121.720 119.300 0.138 0.000 2.696 334 C HA 0.340 4.800 4.460 0.000 0.000 0.264 334 C C 2.552 177.588 174.990 0.077 0.000 1.288 334 C CA -0.250 58.820 59.018 0.087 0.000 1.717 334 C CB -1.914 25.908 27.740 0.138 0.000 1.893 334 C HN 0.860 nan 8.230 nan 0.000 0.577 335 W N 1.752 123.107 121.300 0.093 0.000 2.333 335 W HA -0.213 4.447 4.660 0.000 0.000 0.316 335 W C 2.266 178.830 176.519 0.075 0.000 1.215 335 W CA 1.392 58.786 57.345 0.081 0.000 1.278 335 W CB -1.383 28.127 29.460 0.084 0.000 1.154 335 W HN 0.379 nan 8.180 nan 0.000 0.486 336 M N 1.307 120.442 119.600 -0.775 0.000 2.229 336 M HA -0.155 4.325 4.480 0.000 0.000 0.264 336 M C 2.428 178.606 176.300 -0.202 0.000 1.063 336 M CA 2.084 57.041 55.300 -0.572 0.000 1.114 336 M CB -0.355 31.702 32.600 -0.905 0.000 1.387 336 M HN 0.071 nan 8.290 nan 0.000 0.420 337 E N -0.666 119.430 120.200 -0.173 0.000 2.077 337 E HA -0.182 4.168 4.350 0.000 0.000 0.193 337 E C 1.786 178.377 176.600 -0.015 0.000 0.989 337 E CA 1.634 57.998 56.400 -0.060 0.000 0.800 337 E CB 0.042 29.722 29.700 -0.034 0.000 0.746 337 E HN 0.405 nan 8.360 nan 0.000 0.452 338 V N 1.262 121.176 119.914 0.000 0.000 2.427 338 V HA -0.245 3.875 4.120 0.000 0.000 0.248 338 V C 2.353 178.425 176.094 -0.036 0.000 1.051 338 V CA 1.231 63.511 62.300 -0.032 0.000 1.048 338 V CB -0.359 31.455 31.823 -0.015 0.000 0.666 338 V HN 0.332 nan 8.190 nan 0.000 0.456 339 L N -1.133 120.113 121.223 0.039 0.000 2.017 339 L HA -0.236 4.104 4.340 0.000 0.000 0.208 339 L C 2.529 179.424 176.870 0.041 0.000 1.073 339 L CA 1.876 56.759 54.840 0.071 0.000 0.745 339 L CB -0.453 41.718 42.059 0.187 0.000 0.894 339 L HN 0.322 nan 8.230 nan 0.000 0.432 340 M N -1.438 118.181 119.600 0.032 0.000 2.175 340 M HA -0.220 4.260 4.480 0.000 0.000 0.264 340 M C 2.285 178.593 176.300 0.014 0.000 1.063 340 M CA 1.493 56.805 55.300 0.020 0.000 1.119 340 M CB -0.221 32.397 32.600 0.030 0.000 1.377 340 M HN 0.233 nan 8.290 nan 0.000 0.415 341 M N 0.530 120.142 119.600 0.021 0.000 2.213 341 M HA -0.022 4.458 4.480 0.000 0.000 0.263 341 M C 1.902 178.246 176.300 0.073 0.000 1.062 341 M CA 1.736 57.057 55.300 0.034 0.000 1.105 341 M CB -0.815 31.785 32.600 -0.000 0.000 1.385 341 M HN 0.203 nan 8.290 nan 0.000 0.417 342 G N -0.088 108.739 108.800 0.044 0.000 2.394 342 G HA2 -0.163 3.797 3.960 0.000 0.000 0.215 342 G HA3 -0.163 3.797 3.960 0.000 0.000 0.215 342 G C 1.406 176.306 174.900 0.001 0.000 1.165 342 G CA 0.924 46.069 45.100 0.075 0.000 0.784 342 G HN 0.504 nan 8.290 nan 0.000 0.535 343 L N 0.476 121.663 121.223 -0.060 0.000 2.012 343 L HA -0.006 4.334 4.340 0.000 0.000 0.210 343 L C 2.800 179.565 176.870 -0.176 0.000 1.073 343 L CA 1.898 56.629 54.840 -0.182 0.000 0.748 343 L CB -0.359 41.523 42.059 -0.295 0.000 0.891 343 L HN 0.249 nan 8.230 nan 0.000 0.431 344 M N -2.046 117.501 119.600 -0.089 0.000 2.159 344 M HA -0.246 4.234 4.480 0.000 0.000 0.263 344 M C 2.214 178.475 176.300 -0.065 0.000 1.063 344 M CA 2.135 57.404 55.300 -0.052 0.000 1.110 344 M CB -0.733 31.902 32.600 0.058 0.000 1.374 344 M HN 0.573 nan 8.290 nan 0.000 0.411 345 W N 1.602 122.705 121.300 -0.328 0.000 2.381 345 W HA -0.161 4.499 4.660 0.000 0.000 0.301 345 W C 1.994 178.281 176.519 -0.386 0.000 1.205 345 W CA 1.255 58.294 57.345 -0.510 0.000 1.285 345 W CB -0.201 28.661 29.460 -0.997 0.000 1.133 345 W HN 0.141 nan 8.180 nan 0.000 0.521 346 R N 0.015 120.336 120.500 -0.299 0.000 2.152 346 R HA -0.100 4.240 4.340 0.000 0.000 0.232 346 R C 2.005 178.130 176.300 -0.292 0.000 1.117 346 R CA 1.680 57.578 56.100 -0.337 0.000 0.981 346 R CB -0.377 29.801 30.300 -0.204 0.000 0.870 346 R HN -0.009 nan 8.270 nan 0.000 0.451 347 S N 0.279 115.832 115.700 -0.245 0.000 2.540 347 S HA 0.121 4.591 4.470 0.000 0.000 0.218 347 S C 1.446 175.962 174.600 -0.140 0.000 0.977 347 S CA -0.273 57.827 58.200 -0.167 0.000 0.918 347 S CB 0.220 63.305 63.200 -0.191 0.000 0.806 347 S HN 0.243 nan 8.310 nan 0.000 0.496 348 I N 1.983 122.412 120.570 -0.235 0.000 2.248 348 I HA -0.229 3.941 4.170 0.000 0.000 0.248 348 I C 0.793 176.788 176.117 -0.203 0.000 1.107 348 I CA 1.444 62.620 61.300 -0.207 0.000 1.373 348 I CB 0.136 37.956 38.000 -0.300 0.000 1.055 348 I HN 0.140 nan 8.210 nan 0.000 0.418 349 D N -0.786 119.457 120.400 -0.262 0.000 2.342 349 D HA 0.075 4.715 4.640 0.000 0.000 0.221 349 D C -0.295 175.654 176.300 -0.586 0.000 1.101 349 D CA 0.389 54.165 54.000 -0.374 0.000 0.837 349 D CB 0.006 40.558 40.800 -0.413 0.000 0.938 349 D HN 0.458 nan 8.370 nan 0.000 0.508 350 H N 0.179 119.171 119.070 -0.131 0.000 2.541 350 H HA 0.262 4.818 4.556 0.000 0.000 0.246 350 H C -2.386 172.889 175.328 -0.088 0.000 1.341 350 H CA -1.602 54.384 56.048 -0.103 0.000 1.469 350 H CB 0.923 30.618 29.762 -0.112 0.000 1.472 350 H HN -0.144 nan 8.280 nan 0.000 0.503 351 P HA -0.010 nan 4.420 nan 0.000 0.263 351 P C 1.184 178.487 177.300 0.005 0.000 1.175 351 P CA 1.239 64.329 63.100 -0.017 0.000 0.761 351 P CB 0.689 32.372 31.700 -0.029 0.000 0.794 352 G N 0.826 109.623 108.800 -0.005 0.000 2.189 352 G HA2 -0.222 3.738 3.960 0.000 0.000 0.267 352 G HA3 -0.222 3.738 3.960 0.000 0.000 0.267 352 G C 0.021 174.914 174.900 -0.012 0.000 0.975 352 G CA 0.154 45.254 45.100 0.000 0.000 0.644 352 G HN 0.535 nan 8.290 nan 0.000 0.537 353 K N -0.386 119.995 120.400 -0.031 0.000 2.375 353 K HA 0.746 5.066 4.320 0.000 0.000 0.249 353 K C -0.346 176.167 176.600 -0.144 0.000 0.942 353 K CA -0.800 55.447 56.287 -0.066 0.000 0.806 353 K CB 2.091 34.556 32.500 -0.058 0.000 1.227 353 K HN 0.159 nan 8.250 nan 0.000 0.430 354 L N 3.343 124.442 121.223 -0.206 0.000 2.316 354 L HA 0.487 4.827 4.340 0.000 0.000 0.280 354 L C -0.036 176.657 176.870 -0.296 0.000 1.006 354 L CA -0.571 54.044 54.840 -0.376 0.000 0.836 354 L CB 1.025 42.701 42.059 -0.638 0.000 1.221 354 L HN 0.448 nan 8.230 nan 0.000 0.418 355 I N 3.619 124.014 120.570 -0.292 0.000 2.227 355 I HA 0.027 4.197 4.170 0.000 0.000 0.297 355 I C 0.682 176.696 176.117 -0.171 0.000 1.173 355 I CA -0.040 61.154 61.300 -0.177 0.000 1.356 355 I CB 0.111 38.006 38.000 -0.174 0.000 1.485 355 I HN 0.604 nan 8.210 nan 0.000 0.604 356 F N 3.746 123.646 119.950 -0.083 0.000 2.171 356 F HA -0.008 4.519 4.527 0.000 0.000 0.300 356 F C 1.438 177.226 175.800 -0.021 0.000 1.090 356 F CA 0.974 58.945 58.000 -0.048 0.000 1.293 356 F CB 0.061 39.042 39.000 -0.031 0.000 1.013 356 F HN 0.507 nan 8.300 nan 0.000 0.486 357 A N -1.977 120.933 122.820 0.150 0.000 2.544 357 A HA 0.526 4.846 4.320 0.000 0.000 0.291 357 A C -2.839 174.787 177.584 0.070 0.000 1.055 357 A CA -1.292 50.807 52.037 0.102 0.000 0.651 357 A CB 0.013 19.082 19.000 0.114 0.000 1.296 357 A HN -0.236 nan 8.150 nan 0.000 0.431 358 P HA 0.541 nan 4.420 nan 0.000 0.271 358 P C -0.913 176.399 177.300 0.020 0.000 1.220 358 P CA 0.769 63.885 63.100 0.026 0.000 0.768 358 P CB 0.643 32.343 31.700 -0.000 0.000 0.848 359 D N 1.535 121.939 120.400 0.007 0.000 0.000 359 D HA 0.481 5.121 4.640 0.000 0.000 0.000 359 D C -1.875 nan 176.300 nan 0.000 0.000 359 D CA -0.285 53.721 54.000 0.009 0.000 0.000 359 D CB 0.502 41.305 40.800 0.005 0.000 0.000 359 D HN 0.134 nan 8.370 nan 0.000 0.000 360 L N 1.252 122.500 121.223 0.042 0.000 0.000 360 L HA 0.342 4.683 4.340 0.000 0.000 0.000 360 L C -2.015 174.918 176.870 0.104 0.000 0.000 360 L CA -0.103 54.776 54.840 0.065 0.000 0.000 360 L CB 0.609 42.711 42.059 0.073 0.000 0.000 360 L HN 0.235 nan 8.230 nan 0.000 0.000 361 V N 4.233 124.181 119.914 0.057 0.000 2.357 361 V HA 0.562 4.682 4.120 0.000 0.000 0.284 361 V C 0.111 176.236 176.094 0.052 0.000 1.018 361 V CA -0.383 61.938 62.300 0.035 0.000 0.841 361 V CB 1.673 33.475 31.823 -0.034 0.000 0.991 361 V HN 0.445 nan 8.190 nan 0.000 0.437 362 L N 4.097 125.371 121.223 0.085 0.000 2.334 362 L HA 0.617 4.957 4.340 0.000 0.000 0.276 362 L C -0.117 176.772 176.870 0.032 0.000 1.014 362 L CA -0.673 54.219 54.840 0.086 0.000 0.815 362 L CB 1.844 44.000 42.059 0.161 0.000 1.268 362 L HN 0.513 nan 8.230 nan 0.000 0.428 363 D N 1.651 122.091 120.400 0.066 0.000 2.312 363 D HA 0.099 4.739 4.640 0.000 0.000 0.248 363 D C 0.804 177.177 176.300 0.120 0.000 1.086 363 D CA -0.466 53.568 54.000 0.057 0.000 0.948 363 D CB 1.827 42.660 40.800 0.055 0.000 1.162 363 D HN 0.462 nan 8.370 nan 0.000 0.446 364 R N 1.376 121.940 120.500 0.106 0.000 2.096 364 R HA -0.188 4.152 4.340 0.000 0.000 0.240 364 R C 0.668 177.108 176.300 0.233 0.000 1.139 364 R CA 1.671 57.887 56.100 0.193 0.000 0.952 364 R CB -0.331 30.037 30.300 0.114 0.000 0.854 364 R HN 0.445 nan 8.270 nan 0.000 0.436 365 D N 0.696 121.178 120.400 0.136 0.000 2.265 365 D HA -0.136 4.504 4.640 0.000 0.000 0.208 365 D C 1.533 177.894 176.300 0.102 0.000 0.977 365 D CA 0.943 55.002 54.000 0.098 0.000 0.871 365 D CB -0.170 40.668 40.800 0.062 0.000 0.925 365 D HN 0.504 nan 8.370 nan 0.000 0.485 366 E N -0.057 120.232 120.200 0.148 0.000 2.409 366 E HA -0.035 4.315 4.350 0.000 0.000 0.198 366 E C 2.011 178.672 176.600 0.100 0.000 1.024 366 E CA 0.492 56.972 56.400 0.134 0.000 0.861 366 E CB -0.068 29.731 29.700 0.166 0.000 0.788 366 E HN 0.257 nan 8.360 nan 0.000 0.521 367 G N 1.244 110.096 108.800 0.086 0.000 2.484 367 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 367 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 367 G C 1.373 176.156 174.900 -0.195 0.000 1.130 367 G CA 0.144 45.055 45.100 -0.315 0.000 0.784 367 G HN 0.115 nan 8.290 nan 0.000 0.543 368 K N -0.261 120.101 120.400 -0.064 0.000 2.209 368 K HA -0.062 4.258 4.320 0.000 0.000 0.204 368 K C 2.301 178.876 176.600 -0.042 0.000 1.048 368 K CA 1.023 57.284 56.287 -0.042 0.000 0.940 368 K CB -0.226 32.270 32.500 -0.006 0.000 0.729 368 K HN 0.363 nan 8.250 nan 0.000 0.451 369 C N 0.396 119.673 119.300 -0.039 0.000 2.448 369 C HA 0.054 4.514 4.460 0.000 0.000 0.280 369 C C 0.938 175.908 174.990 -0.033 0.000 1.398 369 C CA -0.354 58.648 59.018 -0.026 0.000 1.774 369 C CB -0.344 27.388 27.740 -0.012 0.000 1.888 369 C HN 0.011 nan 8.230 nan 0.000 0.519 370 V N 1.669 121.546 119.914 -0.062 0.000 2.448 370 V HA 0.318 4.438 4.120 0.000 0.000 0.295 370 V C -0.267 175.816 176.094 -0.017 0.000 1.025 370 V CA -0.397 61.881 62.300 -0.036 0.000 0.859 370 V CB 1.449 33.244 31.823 -0.046 0.000 0.988 370 V HN 0.120 nan 8.190 nan 0.000 0.431 371 E N 2.633 122.847 120.200 0.023 0.000 2.414 371 E HA 0.401 4.751 4.350 0.000 0.000 0.263 371 E C 1.228 177.917 176.600 0.147 0.000 1.000 371 E CA 1.331 57.754 56.400 0.040 0.000 0.914 371 E CB 0.841 30.550 29.700 0.016 0.000 0.948 371 E HN 0.976 nan 8.360 nan 0.000 0.444 372 G N 4.392 113.248 108.800 0.094 0.000 2.284 372 G HA2 -0.289 3.671 3.960 0.000 0.000 0.247 372 G HA3 -0.289 3.671 3.960 0.000 0.000 0.247 372 G C 1.073 175.936 174.900 -0.062 0.000 1.012 372 G CA 0.258 45.448 45.100 0.150 0.000 0.618 372 G HN 0.512 nan 8.290 nan 0.000 0.521 373 I N 0.399 120.834 120.570 -0.226 0.000 2.439 373 I HA 0.003 4.173 4.170 0.000 0.000 0.251 373 I C 2.682 178.503 176.117 -0.493 0.000 1.139 373 I CA 1.508 62.486 61.300 -0.537 0.000 1.438 373 I CB -0.760 36.854 38.000 -0.643 0.000 1.085 373 I HN 0.319 nan 8.210 nan 0.000 0.427 374 L N 1.371 122.408 121.223 -0.311 0.000 2.042 374 L HA -0.239 4.101 4.340 0.000 0.000 0.210 374 L C 2.519 179.362 176.870 -0.045 0.000 1.076 374 L CA 1.965 56.701 54.840 -0.173 0.000 0.749 374 L CB -0.779 41.233 42.059 -0.077 0.000 0.893 374 L HN 0.295 nan 8.230 nan 0.000 0.432 375 E N -0.514 119.661 120.200 -0.041 0.000 2.058 375 E HA -0.259 4.091 4.350 0.000 0.000 0.194 375 E C 2.233 178.858 176.600 0.041 0.000 0.997 375 E CA 1.951 58.358 56.400 0.012 0.000 0.801 375 E CB -0.254 29.452 29.700 0.009 0.000 0.746 375 E HN 0.626 nan 8.360 nan 0.000 0.450 376 I N 0.141 120.714 120.570 0.006 0.000 2.252 376 I HA -0.215 3.955 4.170 0.000 0.000 0.245 376 I C 2.028 178.296 176.117 0.251 0.000 1.102 376 I CA 0.551 61.899 61.300 0.079 0.000 1.385 376 I CB -0.270 37.736 38.000 0.009 0.000 1.064 376 I HN 0.139 nan 8.210 nan 0.000 0.414 377 F N 1.324 121.283 119.950 0.015 0.000 2.126 377 F HA -0.241 4.286 4.527 0.000 0.000 0.299 377 F C 2.376 178.192 175.800 0.027 0.000 1.096 377 F CA 1.201 59.226 58.000 0.041 0.000 1.255 377 F CB -1.083 37.948 39.000 0.052 0.000 0.997 377 F HN 0.164 nan 8.300 nan 0.000 0.479 378 D N -0.379 120.151 120.400 0.216 0.000 2.144 378 D HA -0.161 4.479 4.640 0.000 0.000 0.200 378 D C 2.408 178.764 176.300 0.093 0.000 0.978 378 D CA 1.072 55.145 54.000 0.122 0.000 0.833 378 D CB -0.319 40.534 40.800 0.087 0.000 0.961 378 D HN 0.275 nan 8.370 nan 0.000 0.470 379 M N -0.062 119.603 119.600 0.108 0.000 2.175 379 M HA -0.072 4.408 4.480 0.000 0.000 0.264 379 M C 2.279 178.630 176.300 0.084 0.000 1.063 379 M CA 0.873 56.234 55.300 0.102 0.000 1.119 379 M CB -0.129 32.552 32.600 0.135 0.000 1.377 379 M HN -0.033 nan 8.290 nan 0.000 0.415 380 L N -0.003 121.273 121.223 0.089 0.000 2.017 380 L HA -0.205 4.135 4.340 0.000 0.000 0.208 380 L C 2.332 179.210 176.870 0.014 0.000 1.073 380 L CA 1.204 56.072 54.840 0.046 0.000 0.745 380 L CB -0.629 41.435 42.059 0.009 0.000 0.894 380 L HN 0.303 nan 8.230 nan 0.000 0.432 381 L N -0.633 120.594 121.223 0.007 0.000 2.141 381 L HA -0.160 4.180 4.340 0.000 0.000 0.209 381 L C 2.743 179.610 176.870 -0.004 0.000 1.094 381 L CA 0.962 55.795 54.840 -0.012 0.000 0.763 381 L CB -0.593 41.465 42.059 -0.000 0.000 0.908 381 L HN 0.245 nan 8.230 nan 0.000 0.437 382 A N -0.749 122.071 122.820 -0.001 0.000 1.930 382 A HA -0.117 4.203 4.320 0.000 0.000 0.215 382 A C 2.332 179.880 177.584 -0.061 0.000 1.176 382 A CA 1.781 53.798 52.037 -0.033 0.000 0.632 382 A CB -0.634 18.342 19.000 -0.040 0.000 0.819 382 A HN 0.328 nan 8.150 nan 0.000 0.445 383 T N -0.135 114.401 114.554 -0.031 0.000 2.821 383 T HA -0.102 4.248 4.350 0.000 0.000 0.267 383 T C 1.988 176.715 174.700 0.046 0.000 1.046 383 T CA 1.884 63.956 62.100 -0.047 0.000 1.139 383 T CB -0.476 68.426 68.868 0.057 0.000 0.871 383 T HN 0.509 nan 8.240 nan 0.000 0.454 384 T N 1.974 116.594 114.554 0.109 0.000 2.746 384 T HA -0.095 4.255 4.350 0.000 0.000 0.267 384 T C 2.403 177.164 174.700 0.102 0.000 1.039 384 T CA 1.390 63.588 62.100 0.162 0.000 1.142 384 T CB -0.413 68.481 68.868 0.044 0.000 0.866 384 T HN 0.311 nan 8.240 nan 0.000 0.444 385 S N 0.886 116.596 115.700 0.017 0.000 2.383 385 S HA -0.069 4.401 4.470 0.000 0.000 0.229 385 S C 2.212 176.796 174.600 -0.026 0.000 1.030 385 S CA 0.754 58.946 58.200 -0.012 0.000 1.002 385 S CB -0.169 63.011 63.200 -0.033 0.000 0.829 385 S HN 0.298 nan 8.310 nan 0.000 0.467 386 R N 0.365 120.814 120.500 -0.085 0.000 2.081 386 R HA 0.039 4.379 4.340 0.000 0.000 0.235 386 R C 1.866 178.097 176.300 -0.114 0.000 1.131 386 R CA 1.148 57.151 56.100 -0.160 0.000 0.960 386 R CB -0.944 29.165 30.300 -0.319 0.000 0.856 386 R HN 0.423 nan 8.270 nan 0.000 0.436 387 F N 0.662 120.613 119.950 0.000 0.000 2.234 387 F HA -0.076 4.451 4.527 0.000 0.000 0.299 387 F C 2.609 178.422 175.800 0.021 0.000 1.087 387 F CA 1.116 59.136 58.000 0.033 0.000 1.340 387 F CB -0.400 38.643 39.000 0.071 0.000 1.031 387 F HN 0.008 nan 8.300 nan 0.000 0.500 388 R N 0.415 121.014 120.500 0.165 0.000 2.075 388 R HA -0.154 4.186 4.340 0.000 0.000 0.232 388 R C 1.980 178.302 176.300 0.036 0.000 1.126 388 R CA 1.504 57.642 56.100 0.062 0.000 0.963 388 R CB -0.086 30.215 30.300 0.002 0.000 0.858 388 R HN 0.031 nan 8.270 nan 0.000 0.435 389 E N 0.729 120.939 120.200 0.018 0.000 2.110 389 E HA -0.134 4.216 4.350 0.000 0.000 0.193 389 E C 1.799 178.407 176.600 0.013 0.000 0.988 389 E CA 0.932 57.332 56.400 -0.001 0.000 0.804 389 E CB -0.134 29.551 29.700 -0.026 0.000 0.745 389 E HN 0.389 nan 8.360 nan 0.000 0.458 390 L N 0.129 121.374 121.223 0.036 0.000 2.552 390 L HA 0.048 4.388 4.340 0.000 0.000 0.227 390 L C 0.078 176.995 176.870 0.078 0.000 1.146 390 L CA 0.165 55.036 54.840 0.052 0.000 0.858 390 L CB -0.241 41.861 42.059 0.072 0.000 0.969 390 L HN 0.065 nan 8.230 nan 0.000 0.451 391 K N 0.814 121.265 120.400 0.084 0.000 3.393 391 K HA -0.197 4.123 4.320 0.000 0.000 0.272 391 K C -0.147 176.533 176.600 0.132 0.000 1.004 391 K CA 0.060 56.398 56.287 0.085 0.000 0.764 391 K CB -1.514 31.017 32.500 0.052 0.000 1.373 391 K HN 0.072 nan 8.250 nan 0.000 0.458 392 L N 1.830 123.174 121.223 0.201 0.000 2.601 392 L HA -0.081 4.259 4.340 0.000 0.000 0.277 392 L C 0.690 177.700 176.870 0.232 0.000 1.219 392 L CA 1.048 56.026 54.840 0.230 0.000 0.915 392 L CB 0.460 42.697 42.059 0.297 0.000 1.160 392 L HN 0.128 nan 8.230 nan 0.000 0.494 393 Q N 4.032 123.926 119.800 0.156 0.000 2.256 393 Q HA 0.127 4.467 4.340 0.000 0.000 0.232 393 Q C 1.091 177.168 176.000 0.128 0.000 0.965 393 Q CA -0.411 55.504 55.803 0.187 0.000 0.908 393 Q CB 0.667 29.482 28.738 0.127 0.000 1.209 393 Q HN 0.694 nan 8.270 nan 0.000 0.489 394 H N 0.947 120.112 119.070 0.159 0.000 2.352 394 H HA -0.097 4.459 4.556 0.000 0.000 0.299 394 H C 1.448 176.748 175.328 -0.047 0.000 1.097 394 H CA 1.523 57.602 56.048 0.052 0.000 1.311 394 H CB 0.520 30.396 29.762 0.189 0.000 1.377 394 H HN 0.443 nan 8.280 nan 0.000 0.504 395 K N 0.725 121.221 120.400 0.160 0.000 2.097 395 K HA -0.132 4.188 4.320 0.000 0.000 0.206 395 K C 2.097 178.710 176.600 0.021 0.000 1.049 395 K CA 1.122 57.464 56.287 0.092 0.000 0.933 395 K CB 0.025 32.586 32.500 0.103 0.000 0.717 395 K HN 0.445 nan 8.250 nan 0.000 0.442 396 E N -0.033 120.168 120.200 0.001 0.000 2.072 396 E HA -0.197 4.153 4.350 0.000 0.000 0.190 396 E C 1.854 178.385 176.600 -0.115 0.000 0.982 396 E CA 0.937 57.322 56.400 -0.024 0.000 0.803 396 E CB -0.173 29.535 29.700 0.014 0.000 0.755 396 E HN 0.308 nan 8.360 nan 0.000 0.453 397 Y N 1.674 121.731 120.300 -0.406 0.000 2.165 397 Y HA -0.222 4.328 4.550 0.000 0.000 0.286 397 Y C 1.801 177.438 175.900 -0.438 0.000 1.155 397 Y CA 1.395 59.111 58.100 -0.640 0.000 1.164 397 Y CB -0.272 37.304 38.460 -1.474 0.000 0.978 397 Y HN -0.055 nan 8.280 nan 0.000 0.513 398 L N -1.131 119.796 121.223 -0.493 0.000 2.046 398 L HA -0.276 4.064 4.340 0.000 0.000 0.208 398 L C 2.629 179.347 176.870 -0.253 0.000 1.077 398 L CA 1.346 55.936 54.840 -0.417 0.000 0.747 398 L CB -0.924 41.062 42.059 -0.121 0.000 0.896 398 L HN 0.349 nan 8.230 nan 0.000 0.432 399 C N -1.145 118.063 119.300 -0.154 0.000 2.453 399 C HA -0.103 4.357 4.460 0.000 0.000 0.277 399 C C 2.829 177.762 174.990 -0.096 0.000 1.262 399 C CA 0.278 59.249 59.018 -0.078 0.000 1.718 399 C CB -0.463 27.267 27.740 -0.017 0.000 2.031 399 C HN 0.327 nan 8.230 nan 0.000 0.480 400 V N 1.300 121.130 119.914 -0.139 0.000 2.287 400 V HA -0.279 3.841 4.120 0.000 0.000 0.248 400 V C 2.534 178.550 176.094 -0.129 0.000 1.053 400 V CA 2.308 64.546 62.300 -0.104 0.000 1.027 400 V CB -0.707 31.062 31.823 -0.091 0.000 0.646 400 V HN 0.580 nan 8.190 nan 0.000 0.447 401 K N 0.110 120.331 120.400 -0.299 0.000 2.063 401 K HA -0.196 4.124 4.320 0.000 0.000 0.208 401 K C 2.162 178.806 176.600 0.073 0.000 1.048 401 K CA 1.643 57.791 56.287 -0.232 0.000 0.928 401 K CB -0.364 31.787 32.500 -0.582 0.000 0.713 401 K HN 0.438 nan 8.250 nan 0.000 0.442 402 A N 0.839 123.730 122.820 0.118 0.000 1.972 402 A HA -0.149 4.171 4.320 0.000 0.000 0.219 402 A C 2.059 179.673 177.584 0.050 0.000 1.169 402 A CA 1.617 53.732 52.037 0.130 0.000 0.635 402 A CB -0.437 18.565 19.000 0.004 0.000 0.810 402 A HN 0.355 nan 8.150 nan 0.000 0.446 403 M N -0.732 118.882 119.600 0.023 0.000 2.175 403 M HA -0.052 4.428 4.480 0.000 0.000 0.264 403 M C 1.981 178.306 176.300 0.042 0.000 1.063 403 M CA 1.301 56.614 55.300 0.023 0.000 1.119 403 M CB -0.483 32.126 32.600 0.014 0.000 1.377 403 M HN 0.376 nan 8.290 nan 0.000 0.415 404 I N 0.210 120.811 120.570 0.052 0.000 2.163 404 I HA -0.297 3.873 4.170 0.000 0.000 0.243 404 I C 2.450 178.619 176.117 0.087 0.000 1.085 404 I CA 1.050 62.386 61.300 0.061 0.000 1.347 404 I CB -0.411 37.619 38.000 0.049 0.000 1.044 404 I HN 0.287 nan 8.210 nan 0.000 0.408 405 L N 0.874 122.180 121.223 0.138 0.000 2.017 405 L HA -0.169 4.171 4.340 0.000 0.000 0.208 405 L C 2.211 179.138 176.870 0.096 0.000 1.073 405 L CA 1.896 56.819 54.840 0.138 0.000 0.745 405 L CB -0.472 41.663 42.059 0.127 0.000 0.894 405 L HN 0.126 nan 8.230 nan 0.000 0.432 406 L N -0.305 120.960 121.223 0.070 0.000 2.291 406 L HA -0.103 4.237 4.340 0.000 0.000 0.214 406 L C 1.992 178.893 176.870 0.051 0.000 1.120 406 L CA 1.216 56.097 54.840 0.068 0.000 0.799 406 L CB -0.668 41.420 42.059 0.048 0.000 0.925 406 L HN 0.507 nan 8.230 nan 0.000 0.446 407 N N -0.169 118.556 118.700 0.042 0.000 2.235 407 N HA -0.058 4.682 4.740 0.000 0.000 0.209 407 N C 1.746 177.267 175.510 0.018 0.000 1.122 407 N CA 0.517 53.582 53.050 0.024 0.000 0.845 407 N CB 0.408 38.907 38.487 0.020 0.000 1.004 407 N HN 0.254 nan 8.380 nan 0.000 0.499 408 S N -0.944 114.778 115.700 0.036 0.000 2.406 408 S HA -0.022 4.448 4.470 0.000 0.000 0.228 408 S C 0.835 175.443 174.600 0.015 0.000 1.020 408 S CA 0.254 58.473 58.200 0.032 0.000 0.965 408 S CB 0.024 63.260 63.200 0.059 0.000 0.798 408 S HN 0.130 nan 8.310 nan 0.000 0.488 409 S N -0.617 115.091 115.700 0.014 0.000 2.561 409 S HA 0.584 5.054 4.470 0.000 0.000 0.303 409 S C 0.197 174.756 174.600 -0.068 0.000 1.110 409 S CA -0.765 57.430 58.200 -0.009 0.000 1.034 409 S CB 1.415 64.657 63.200 0.069 0.000 1.010 409 S HN 0.379 nan 8.310 nan 0.000 0.482 410 M N 4.261 123.730 119.600 -0.219 0.000 2.254 410 M HA 0.077 4.557 4.480 0.000 0.000 0.265 410 M C 0.720 176.932 176.300 -0.147 0.000 1.066 410 M CA 1.432 56.605 55.300 -0.212 0.000 1.123 410 M CB -0.237 32.160 32.600 -0.339 0.000 1.388 410 M HN 0.908 nan 8.290 nan 0.000 0.425 411 Y N 0.089 120.423 120.300 0.057 0.000 2.062 411 Y HA -0.233 4.317 4.550 0.000 0.000 0.276 411 Y C -0.548 175.425 175.900 0.122 0.000 1.189 411 Y CA 1.767 59.921 58.100 0.091 0.000 1.130 411 Y CB -2.747 35.781 38.460 0.113 0.000 0.959 411 Y HN 0.263 nan 8.280 nan 0.000 0.499 412 P HA -0.156 nan 4.420 nan 0.000 0.222 412 P C 1.354 178.743 177.300 0.147 0.000 1.142 412 P CA 1.497 64.727 63.100 0.217 0.000 0.788 412 P CB -0.046 31.720 31.700 0.111 0.000 0.767 413 L N -2.551 118.734 121.223 0.103 0.000 2.470 413 L HA 0.110 4.450 4.340 0.000 0.000 0.219 413 L C 0.969 177.879 176.870 0.067 0.000 1.071 413 L CA 0.329 55.209 54.840 0.068 0.000 0.850 413 L CB 0.171 42.251 42.059 0.036 0.000 1.040 413 L HN -0.190 nan 8.230 nan 0.000 0.475 421 D N 0.707 121.101 120.400 -0.011 0.000 2.084 421 D HA -0.151 4.489 4.640 0.000 0.000 0.194 421 D C 1.900 178.194 176.300 -0.010 0.000 0.990 421 D CA 2.007 55.998 54.000 -0.016 0.000 0.826 421 D CB 0.147 40.935 40.800 -0.021 0.000 0.971 421 D HN 0.345 nan 8.370 nan 0.000 0.453 422 S N -0.515 115.185 115.700 0.001 0.000 2.402 422 S HA -0.130 4.340 4.470 0.000 0.000 0.229 422 S C 2.067 176.683 174.600 0.026 0.000 1.021 422 S CA 1.526 59.732 58.200 0.010 0.000 0.974 422 S CB -0.350 62.868 63.200 0.030 0.000 0.800 422 S HN 0.318 nan 8.310 nan 0.000 0.484 423 S N 1.021 116.742 115.700 0.036 0.000 2.355 423 S HA -0.043 4.427 4.470 0.000 0.000 0.222 423 S C 2.131 176.751 174.600 0.034 0.000 1.031 423 S CA 0.710 58.938 58.200 0.046 0.000 0.993 423 S CB -0.347 62.883 63.200 0.049 0.000 0.859 423 S HN 0.486 nan 8.310 nan 0.000 0.453 424 R N 1.079 121.590 120.500 0.018 0.000 2.096 424 R HA -0.079 4.261 4.340 0.000 0.000 0.240 424 R C 2.369 178.686 176.300 0.028 0.000 1.139 424 R CA 1.532 57.639 56.100 0.011 0.000 0.952 424 R CB -0.593 29.695 30.300 -0.020 0.000 0.854 424 R HN 0.496 nan 8.270 nan 0.000 0.436 425 K N 0.426 120.836 120.400 0.016 0.000 2.057 425 K HA -0.150 4.170 4.320 0.000 0.000 0.207 425 K C 2.106 178.748 176.600 0.069 0.000 1.049 425 K CA 1.025 57.333 56.287 0.035 0.000 0.931 425 K CB -0.294 32.206 32.500 0.001 0.000 0.714 425 K HN -0.002 nan 8.250 nan 0.000 0.440 426 L N 1.083 122.334 121.223 0.046 0.000 2.056 426 L HA -0.096 4.244 4.340 0.000 0.000 0.207 426 L C 2.169 179.073 176.870 0.057 0.000 1.078 426 L CA 1.745 56.612 54.840 0.044 0.000 0.749 426 L CB -0.733 41.348 42.059 0.036 0.000 0.901 426 L HN 0.124 nan 8.230 nan 0.000 0.433 427 A N -1.390 121.469 122.820 0.065 0.000 1.902 427 A HA -0.309 4.011 4.320 0.000 0.000 0.217 427 A C 2.295 179.929 177.584 0.083 0.000 1.181 427 A CA 1.873 53.949 52.037 0.064 0.000 0.623 427 A CB -1.052 17.985 19.000 0.063 0.000 0.818 427 A HN 0.684 nan 8.150 nan 0.000 0.443 428 H N -0.457 118.614 119.070 0.001 0.000 2.353 428 H HA 0.021 4.577 4.556 0.000 0.000 0.300 428 H C 1.823 177.149 175.328 -0.004 0.000 1.090 428 H CA 1.829 57.875 56.048 -0.003 0.000 1.327 428 H CB -0.196 29.561 29.762 -0.007 0.000 1.383 428 H HN 0.360 nan 8.280 nan 0.000 0.508 429 L N -0.778 120.481 121.223 0.060 0.000 2.056 429 L HA -0.145 4.195 4.340 0.000 0.000 0.207 429 L C 2.221 179.071 176.870 -0.032 0.000 1.078 429 L CA 0.839 55.677 54.840 -0.003 0.000 0.749 429 L CB -0.266 41.814 42.059 0.035 0.000 0.901 429 L HN 0.310 nan 8.230 nan 0.000 0.433 430 L N -0.048 121.172 121.223 -0.006 0.000 2.083 430 L HA -0.210 4.130 4.340 0.000 0.000 0.209 430 L C 1.958 178.809 176.870 -0.031 0.000 1.083 430 L CA 1.834 56.668 54.840 -0.009 0.000 0.752 430 L CB -0.780 41.285 42.059 0.009 0.000 0.899 430 L HN 0.260 nan 8.230 nan 0.000 0.433 431 N N -0.949 117.719 118.700 -0.053 0.000 2.188 431 N HA -0.149 4.591 4.740 0.000 0.000 0.184 431 N C 1.788 177.233 175.510 -0.109 0.000 1.018 431 N CA 0.929 53.935 53.050 -0.073 0.000 0.858 431 N CB -0.121 38.319 38.487 -0.079 0.000 0.989 431 N HN 0.478 nan 8.380 nan 0.000 0.426 432 A N 0.800 123.519 122.820 -0.168 0.000 1.898 432 A HA -0.062 4.258 4.320 0.000 0.000 0.216 432 A C 2.377 179.911 177.584 -0.084 0.000 1.181 432 A CA 1.001 52.945 52.037 -0.156 0.000 0.620 432 A CB -0.594 18.290 19.000 -0.194 0.000 0.819 432 A HN 0.079 nan 8.150 nan 0.000 0.442 433 V N -0.221 119.655 119.914 -0.062 0.000 2.358 433 V HA -0.212 3.908 4.120 0.000 0.000 0.246 433 V C 2.708 178.797 176.094 -0.009 0.000 1.047 433 V CA 2.399 64.679 62.300 -0.033 0.000 1.035 433 V CB -1.371 30.434 31.823 -0.030 0.000 0.658 433 V HN 0.586 nan 8.190 nan 0.000 0.452 434 T N -0.390 114.157 114.554 -0.012 0.000 2.684 434 T HA -0.229 4.121 4.350 0.000 0.000 0.267 434 T C 1.718 176.432 174.700 0.022 0.000 1.036 434 T CA 1.792 63.896 62.100 0.007 0.000 1.148 434 T CB -0.423 68.447 68.868 0.002 0.000 0.863 434 T HN 0.423 nan 8.240 nan 0.000 0.436 435 D N 0.983 121.386 120.400 0.005 0.000 2.149 435 D HA -0.029 4.611 4.640 0.000 0.000 0.198 435 D C 2.297 178.646 176.300 0.081 0.000 0.990 435 D CA 1.155 55.172 54.000 0.027 0.000 0.839 435 D CB -0.382 40.407 40.800 -0.018 0.000 0.948 435 D HN 0.408 nan 8.370 nan 0.000 0.460 436 A N 0.515 123.372 122.820 0.061 0.000 1.902 436 A HA -0.148 4.172 4.320 0.000 0.000 0.217 436 A C 2.149 179.872 177.584 0.231 0.000 1.181 436 A CA 0.992 53.108 52.037 0.132 0.000 0.623 436 A CB -0.697 18.329 19.000 0.044 0.000 0.818 436 A HN 0.268 nan 8.150 nan 0.000 0.443 437 L N -0.012 121.288 121.223 0.128 0.000 2.046 437 L HA -0.108 4.232 4.340 0.000 0.000 0.208 437 L C 2.380 179.310 176.870 0.100 0.000 1.077 437 L CA 1.882 56.782 54.840 0.100 0.000 0.747 437 L CB -0.566 41.526 42.059 0.054 0.000 0.896 437 L HN 0.151 nan 8.230 nan 0.000 0.432 438 V N -1.268 118.709 119.914 0.105 0.000 2.407 438 V HA -0.302 3.818 4.120 0.000 0.000 0.248 438 V C 2.145 178.312 176.094 0.121 0.000 1.055 438 V CA 2.006 64.360 62.300 0.090 0.000 1.049 438 V CB -0.952 30.918 31.823 0.079 0.000 0.662 438 V HN 0.791 nan 8.190 nan 0.000 0.455 439 W N 0.467 121.765 121.300 -0.004 0.000 2.381 439 W HA -0.167 4.493 4.660 0.000 0.000 0.301 439 W C 2.231 178.752 176.519 0.004 0.000 1.205 439 W CA 1.914 59.259 57.345 -0.001 0.000 1.285 439 W CB -0.425 29.032 29.460 -0.005 0.000 1.133 439 W HN 0.040 nan 8.180 nan 0.000 0.521 440 V N 1.506 121.376 119.914 -0.073 0.000 2.287 440 V HA -0.350 3.770 4.120 0.000 0.000 0.248 440 V C 2.266 178.200 176.094 -0.267 0.000 1.053 440 V CA 2.281 64.392 62.300 -0.316 0.000 1.027 440 V CB -0.931 30.874 31.823 -0.030 0.000 0.646 440 V HN 0.236 nan 8.190 nan 0.000 0.447 441 I N 0.284 120.780 120.570 -0.123 0.000 2.286 441 I HA -0.222 3.948 4.170 0.000 0.000 0.248 441 I C 2.596 178.641 176.117 -0.121 0.000 1.115 441 I CA 1.407 62.655 61.300 -0.087 0.000 1.392 441 I CB -0.514 37.469 38.000 -0.028 0.000 1.065 441 I HN 0.290 nan 8.210 nan 0.000 0.418 442 A N 0.349 123.082 122.820 -0.145 0.000 1.969 442 A HA -0.195 4.125 4.320 0.000 0.000 0.218 442 A C 2.273 179.739 177.584 -0.197 0.000 1.169 442 A CA 1.359 53.315 52.037 -0.135 0.000 0.635 442 A CB -0.390 18.556 19.000 -0.090 0.000 0.810 442 A HN 0.289 nan 8.150 nan 0.000 0.445 443 K N 0.485 120.675 120.400 -0.351 0.000 2.362 443 K HA -0.093 4.227 4.320 0.000 0.000 0.200 443 K C 2.079 178.558 176.600 -0.203 0.000 1.046 443 K CA 1.169 57.250 56.287 -0.343 0.000 0.952 443 K CB -0.123 32.027 32.500 -0.584 0.000 0.753 443 K HN 0.682 nan 8.250 nan 0.000 0.466 444 S N -0.558 115.045 115.700 -0.162 0.000 2.507 444 S HA -0.044 4.426 4.470 0.000 0.000 0.235 444 S C 1.523 176.082 174.600 -0.069 0.000 0.988 444 S CA 0.916 59.058 58.200 -0.097 0.000 0.944 444 S CB -0.187 62.970 63.200 -0.071 0.000 0.762 444 S HN 0.449 nan 8.310 nan 0.000 0.526 445 G N 1.524 110.281 108.800 -0.072 0.000 2.179 445 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 445 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 445 G C 0.200 175.079 174.900 -0.035 0.000 0.977 445 G CA 0.244 45.314 45.100 -0.049 0.000 0.641 445 G HN 1.067 nan 8.290 nan 0.000 0.533 446 I N 0.287 120.837 120.570 -0.034 0.000 3.004 446 I HA 0.621 4.791 4.170 0.000 0.000 0.287 446 I C 1.117 177.222 176.117 -0.019 0.000 1.144 446 I CA -0.216 61.070 61.300 -0.023 0.000 1.353 446 I CB 0.663 38.651 38.000 -0.020 0.000 1.417 446 I HN 0.427 nan 8.210 nan 0.000 0.602 447 S N 2.801 118.493 115.700 -0.013 0.000 2.580 447 S HA 0.063 4.533 4.470 0.000 0.000 0.266 447 S C 1.030 175.625 174.600 -0.008 0.000 1.354 447 S CA -0.043 58.152 58.200 -0.009 0.000 1.008 447 S CB 1.127 64.323 63.200 -0.007 0.000 0.898 447 S HN 0.747 nan 8.310 nan 0.000 0.555 448 S N 1.041 116.739 115.700 -0.005 0.000 2.370 448 S HA -0.216 4.254 4.470 0.000 0.000 0.226 448 S C 2.060 176.660 174.600 -0.001 0.000 1.033 448 S CA 1.691 59.890 58.200 -0.002 0.000 1.011 448 S CB -0.679 62.522 63.200 0.001 0.000 0.852 448 S HN 0.919 nan 8.310 nan 0.000 0.457 449 Q N 1.504 121.303 119.800 -0.001 0.000 2.084 449 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 449 Q C 1.968 177.967 176.000 -0.002 0.000 0.978 449 Q CA 1.698 57.501 55.803 -0.001 0.000 0.844 449 Q CB -0.449 28.288 28.738 -0.002 0.000 0.898 449 Q HN 0.534 nan 8.270 nan 0.000 0.426 450 Q N -0.188 119.610 119.800 -0.004 0.000 2.119 450 Q HA -0.169 4.171 4.340 0.000 0.000 0.201 450 Q C 2.282 178.280 176.000 -0.004 0.000 0.972 450 Q CA 1.548 57.348 55.803 -0.004 0.000 0.847 450 Q CB -0.017 28.718 28.738 -0.006 0.000 0.903 450 Q HN 0.611 nan 8.270 nan 0.000 0.433 451 Q N -0.076 119.721 119.800 -0.005 0.000 2.050 451 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 451 Q C 2.286 178.287 176.000 0.002 0.000 0.980 451 Q CA 1.448 57.249 55.803 -0.005 0.000 0.840 451 Q CB -0.050 28.684 28.738 -0.007 0.000 0.898 451 Q HN 0.189 nan 8.270 nan 0.000 0.424 452 S N 0.532 116.234 115.700 0.003 0.000 2.368 452 S HA -0.176 4.294 4.470 0.000 0.000 0.225 452 S C 1.817 176.421 174.600 0.006 0.000 1.030 452 S CA 1.303 59.507 58.200 0.006 0.000 0.999 452 S CB -0.161 63.041 63.200 0.005 0.000 0.844 452 S HN 0.251 nan 8.310 nan 0.000 0.459 453 M N 1.488 121.090 119.600 0.003 0.000 2.175 453 M HA 0.022 4.502 4.480 0.000 0.000 0.264 453 M C 1.914 178.218 176.300 0.006 0.000 1.063 453 M CA 1.419 56.721 55.300 0.003 0.000 1.119 453 M CB -0.312 32.287 32.600 -0.001 0.000 1.377 453 M HN 0.119 nan 8.290 nan 0.000 0.415 454 R N -0.598 119.907 120.500 0.007 0.000 2.075 454 R HA -0.131 4.209 4.340 0.000 0.000 0.232 454 R C 2.067 178.380 176.300 0.023 0.000 1.126 454 R CA 1.441 57.550 56.100 0.014 0.000 0.963 454 R CB -0.520 29.788 30.300 0.013 0.000 0.858 454 R HN 0.419 nan 8.270 nan 0.000 0.435 455 L N 0.698 121.934 121.223 0.020 0.000 2.042 455 L HA -0.108 4.232 4.340 0.000 0.000 0.210 455 L C 2.207 179.092 176.870 0.025 0.000 1.076 455 L CA 2.239 57.094 54.840 0.026 0.000 0.749 455 L CB -0.653 41.419 42.059 0.022 0.000 0.893 455 L HN 0.248 nan 8.230 nan 0.000 0.432 456 A N -0.558 122.271 122.820 0.016 0.000 1.898 456 A HA -0.192 4.128 4.320 0.000 0.000 0.216 456 A C 2.070 179.661 177.584 0.012 0.000 1.181 456 A CA 1.734 53.778 52.037 0.012 0.000 0.620 456 A CB -0.752 18.252 19.000 0.006 0.000 0.819 456 A HN 0.610 nan 8.150 nan 0.000 0.442 457 N N 0.249 118.954 118.700 0.009 0.000 2.120 457 N HA -0.084 4.656 4.740 0.000 0.000 0.188 457 N C 1.669 177.180 175.510 0.001 0.000 1.024 457 N CA 1.325 54.373 53.050 -0.003 0.000 0.852 457 N CB -0.482 38.000 38.487 -0.008 0.000 1.003 457 N HN 0.508 nan 8.380 nan 0.000 0.424 458 L N 0.569 121.814 121.223 0.037 0.000 2.056 458 L HA -0.035 4.305 4.340 0.000 0.000 0.207 458 L C 2.217 179.139 176.870 0.087 0.000 1.078 458 L CA 0.721 55.614 54.840 0.089 0.000 0.749 458 L CB -0.372 41.761 42.059 0.124 0.000 0.901 458 L HN 0.107 nan 8.230 nan 0.000 0.433 459 L N -1.056 120.202 121.223 0.058 0.000 2.141 459 L HA -0.186 4.154 4.340 0.000 0.000 0.209 459 L C 2.599 179.490 176.870 0.035 0.000 1.094 459 L CA 1.079 55.949 54.840 0.050 0.000 0.763 459 L CB -0.338 41.741 42.059 0.034 0.000 0.908 459 L HN 0.346 nan 8.230 nan 0.000 0.437 460 M N -0.508 119.105 119.600 0.022 0.000 2.213 460 M HA -0.213 4.267 4.480 0.000 0.000 0.263 460 M C 2.182 178.510 176.300 0.047 0.000 1.062 460 M CA 1.569 56.878 55.300 0.015 0.000 1.105 460 M CB -0.176 32.435 32.600 0.017 0.000 1.385 460 M HN 0.262 nan 8.290 nan 0.000 0.417 461 L N -0.080 121.166 121.223 0.037 0.000 2.275 461 L HA -0.184 4.156 4.340 0.000 0.000 0.215 461 L C 2.138 179.070 176.870 0.103 0.000 1.119 461 L CA 0.617 55.476 54.840 0.032 0.000 0.790 461 L CB -0.408 41.480 42.059 -0.286 0.000 0.919 461 L HN 0.359 nan 8.230 nan 0.000 0.443 462 L N -0.621 120.663 121.223 0.102 0.000 2.127 462 L HA -0.221 4.119 4.340 0.000 0.000 0.211 462 L C 2.772 179.670 176.870 0.046 0.000 1.089 462 L CA 1.566 56.467 54.840 0.101 0.000 0.757 462 L CB -0.676 41.423 42.059 0.067 0.000 0.899 462 L HN 0.410 nan 8.230 nan 0.000 0.434 463 S N -1.941 113.740 115.700 -0.031 0.000 2.402 463 S HA -0.164 4.306 4.470 0.000 0.000 0.229 463 S C 1.836 176.345 174.600 -0.152 0.000 1.021 463 S CA 0.665 58.792 58.200 -0.121 0.000 0.974 463 S CB -0.529 62.531 63.200 -0.234 0.000 0.800 463 S HN 0.468 nan 8.310 nan 0.000 0.484 464 H N 0.800 119.877 119.070 0.012 0.000 2.436 464 H HA 0.172 4.728 4.556 0.000 0.000 0.294 464 H C 2.290 177.673 175.328 0.093 0.000 1.048 464 H CA 1.344 57.410 56.048 0.030 0.000 1.353 464 H CB -0.188 29.555 29.762 -0.032 0.000 1.414 464 H HN 0.327 nan 8.280 nan 0.000 0.536 465 V N 1.093 121.122 119.914 0.192 0.000 2.427 465 V HA -0.197 3.923 4.120 0.000 0.000 0.248 465 V C 2.656 178.810 176.094 0.100 0.000 1.051 465 V CA 1.521 63.917 62.300 0.162 0.000 1.048 465 V CB -0.369 31.560 31.823 0.177 0.000 0.666 465 V HN 0.175 nan 8.190 nan 0.000 0.456 466 R N -0.202 120.344 120.500 0.076 0.000 2.081 466 R HA -0.164 4.176 4.340 0.000 0.000 0.235 466 R C 2.397 178.733 176.300 0.060 0.000 1.131 466 R CA 1.778 57.903 56.100 0.041 0.000 0.960 466 R CB -0.912 29.402 30.300 0.023 0.000 0.856 466 R HN 0.665 nan 8.270 nan 0.000 0.436 467 H N -0.552 118.510 119.070 -0.012 0.000 2.319 467 H HA -0.106 4.450 4.556 0.000 0.000 0.299 467 H C 1.550 176.889 175.328 0.019 0.000 1.092 467 H CA 1.817 57.863 56.048 -0.002 0.000 1.302 467 H CB 0.071 29.834 29.762 0.002 0.000 1.373 467 H HN 0.355 nan 8.280 nan 0.000 0.497 468 A N 0.574 123.448 122.820 0.090 0.000 1.902 468 A HA -0.201 4.119 4.320 0.000 0.000 0.217 468 A C 2.762 180.330 177.584 -0.027 0.000 1.181 468 A CA 2.154 54.209 52.037 0.030 0.000 0.623 468 A CB -0.822 18.230 19.000 0.087 0.000 0.818 468 A HN 0.666 nan 8.150 nan 0.000 0.443 469 S N 0.505 116.185 115.700 -0.034 0.000 2.368 469 S HA -0.197 4.273 4.470 0.000 0.000 0.225 469 S C 1.739 176.267 174.600 -0.120 0.000 1.030 469 S CA 1.385 59.527 58.200 -0.097 0.000 0.999 469 S CB -0.678 62.450 63.200 -0.120 0.000 0.844 469 S HN 0.563 nan 8.310 nan 0.000 0.459 470 N N 1.991 120.627 118.700 -0.107 0.000 2.120 470 N HA 0.008 4.748 4.740 0.000 0.000 0.188 470 N C 1.654 177.098 175.510 -0.109 0.000 1.024 470 N CA 1.152 54.137 53.050 -0.109 0.000 0.852 470 N CB -0.310 38.114 38.487 -0.106 0.000 1.003 470 N HN 0.377 nan 8.380 nan 0.000 0.424 471 K N 0.546 120.857 120.400 -0.148 0.000 2.097 471 K HA 0.010 4.330 4.320 0.000 0.000 0.206 471 K C 2.041 178.629 176.600 -0.021 0.000 1.049 471 K CA 0.929 57.152 56.287 -0.105 0.000 0.933 471 K CB -0.881 31.529 32.500 -0.150 0.000 0.717 471 K HN 0.252 nan 8.250 nan 0.000 0.442 472 G N 1.076 109.861 108.800 -0.024 0.000 2.418 472 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 472 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 472 G C 1.637 176.562 174.900 0.042 0.000 1.158 472 G CA 0.662 45.774 45.100 0.020 0.000 0.771 472 G HN 0.180 nan 8.290 nan 0.000 0.545 473 M N -0.048 119.534 119.600 -0.030 0.000 2.175 473 M HA 0.005 4.485 4.480 0.000 0.000 0.264 473 M C 2.438 178.750 176.300 0.021 0.000 1.063 473 M CA 1.273 56.562 55.300 -0.019 0.000 1.119 473 M CB -0.214 32.331 32.600 -0.091 0.000 1.377 473 M HN 0.374 nan 8.290 nan 0.000 0.415 474 E N -0.210 119.996 120.200 0.009 0.000 2.077 474 E HA -0.263 4.087 4.350 0.000 0.000 0.193 474 E C 2.064 178.687 176.600 0.038 0.000 0.989 474 E CA 1.120 57.526 56.400 0.010 0.000 0.800 474 E CB -0.131 29.567 29.700 -0.003 0.000 0.746 474 E HN 0.510 nan 8.360 nan 0.000 0.452 475 H N 0.510 119.571 119.070 -0.015 0.000 2.353 475 H HA -0.151 4.405 4.556 0.000 0.000 0.300 475 H C 2.299 177.633 175.328 0.011 0.000 1.090 475 H CA 1.574 57.619 56.048 -0.006 0.000 1.327 475 H CB -0.025 29.734 29.762 -0.005 0.000 1.383 475 H HN 0.254 nan 8.280 nan 0.000 0.508 476 L N 1.214 122.537 121.223 0.167 0.000 2.046 476 L HA -0.131 4.209 4.340 0.000 0.000 0.208 476 L C 2.471 179.368 176.870 0.044 0.000 1.077 476 L CA 1.288 56.208 54.840 0.134 0.000 0.747 476 L CB -0.915 41.260 42.059 0.193 0.000 0.896 476 L HN 0.261 nan 8.230 nan 0.000 0.432 477 L N -0.373 120.866 121.223 0.027 0.000 2.275 477 L HA -0.149 4.191 4.340 0.000 0.000 0.215 477 L C 1.596 178.444 176.870 -0.036 0.000 1.119 477 L CA 0.692 55.531 54.840 -0.003 0.000 0.790 477 L CB -0.652 41.399 42.059 -0.014 0.000 0.919 477 L HN 0.382 nan 8.230 nan 0.000 0.443 478 N N -0.926 117.727 118.700 -0.079 0.000 2.398 478 N HA 0.070 4.810 4.740 0.000 0.000 0.188 478 N C 0.589 176.017 175.510 -0.137 0.000 1.122 478 N CA 0.392 53.375 53.050 -0.113 0.000 0.866 478 N CB 0.241 38.636 38.487 -0.153 0.000 0.970 478 N HN 0.175 nan 8.380 nan 0.000 0.462 479 M N 1.346 120.872 119.600 -0.123 0.000 2.241 479 M HA 0.143 4.623 4.480 0.000 0.000 0.335 479 M C 0.822 177.095 176.300 -0.045 0.000 1.122 479 M CA -0.256 54.987 55.300 -0.096 0.000 1.164 479 M CB 0.180 32.752 32.600 -0.046 0.000 1.459 479 M HN -0.069 nan 8.290 nan 0.000 0.461 480 K N 0.731 121.110 120.400 -0.036 0.000 2.349 480 K HA 0.105 4.425 4.320 0.000 0.000 0.288 480 K C 1.122 177.719 176.600 -0.005 0.000 1.058 480 K CA -0.104 56.172 56.287 -0.019 0.000 0.953 480 K CB -0.566 31.923 32.500 -0.018 0.000 0.997 480 K HN 1.020 nan 8.250 nan 0.000 0.477 481 C N 2.663 121.964 119.300 0.001 0.000 2.391 481 C HA -0.243 4.217 4.460 0.000 0.000 0.276 481 C C 2.880 177.876 174.990 0.010 0.000 1.191 481 C CA 2.806 61.830 59.018 0.009 0.000 1.808 481 C CB -0.818 26.927 27.740 0.010 0.000 2.095 481 C HN 0.964 nan 8.230 nan 0.000 0.478 482 K N -0.366 120.037 120.400 0.005 0.000 2.211 482 K HA -0.021 4.299 4.320 0.000 0.000 0.203 482 K C 1.338 177.942 176.600 0.006 0.000 1.050 482 K CA 1.753 58.043 56.287 0.005 0.000 0.945 482 K CB -0.691 31.810 32.500 0.002 0.000 0.732 482 K HN 0.785 nan 8.250 nan 0.000 0.451 483 N N 0.137 118.841 118.700 0.007 0.000 2.295 483 N HA 0.198 4.938 4.740 0.000 0.000 0.221 483 N C -1.111 174.409 175.510 0.017 0.000 1.129 483 N CA 0.126 53.181 53.050 0.009 0.000 0.836 483 N CB 0.959 39.450 38.487 0.007 0.000 1.040 483 N HN 0.209 nan 8.380 nan 0.000 0.494 484 V N 0.033 119.959 119.914 0.020 0.000 3.120 484 V HA 0.285 4.405 4.120 0.000 0.000 0.303 484 V C -0.779 175.331 176.094 0.027 0.000 1.238 484 V CA -0.795 61.522 62.300 0.030 0.000 1.008 484 V CB 2.974 34.822 31.823 0.041 0.000 1.064 484 V HN -0.258 nan 8.190 nan 0.000 0.434 485 V N 6.271 126.202 119.914 0.028 0.000 2.583 485 V HA 0.338 4.458 4.120 0.000 0.000 0.287 485 V C -1.918 174.191 176.094 0.025 0.000 1.051 485 V CA -1.254 61.057 62.300 0.018 0.000 1.010 485 V CB 1.840 33.669 31.823 0.011 0.000 0.988 485 V HN 0.830 nan 8.190 nan 0.000 0.478 486 P HA 0.131 nan 4.420 nan 0.000 0.237 486 P C 0.982 178.282 177.300 0.001 0.000 1.788 486 P CA 0.022 63.140 63.100 0.030 0.000 1.061 486 P CB 0.381 32.096 31.700 0.027 0.000 1.967 487 V N 0.965 120.874 119.914 -0.009 0.000 2.252 487 V HA -0.315 3.805 4.120 0.000 0.000 0.249 487 V C 2.151 178.102 176.094 -0.239 0.000 1.056 487 V CA 1.996 64.213 62.300 -0.139 0.000 1.022 487 V CB -1.665 30.054 31.823 -0.174 0.000 0.641 487 V HN 0.276 nan 8.190 nan 0.000 0.445 488 Y N 1.447 121.608 120.300 -0.231 0.000 2.165 488 Y HA -0.250 4.300 4.550 0.000 0.000 0.286 488 Y C 2.414 178.228 175.900 -0.142 0.000 1.155 488 Y CA 2.119 60.091 58.100 -0.214 0.000 1.164 488 Y CB -0.334 38.145 38.460 0.032 0.000 0.978 488 Y HN 0.331 nan 8.280 nan 0.000 0.513 489 D N 0.110 120.501 120.400 -0.015 0.000 2.144 489 D HA -0.164 4.476 4.640 0.000 0.000 0.200 489 D C 2.257 178.465 176.300 -0.154 0.000 0.978 489 D CA 1.365 55.318 54.000 -0.078 0.000 0.833 489 D CB -0.386 40.428 40.800 0.023 0.000 0.961 489 D HN 0.414 nan 8.370 nan 0.000 0.470 490 L N 0.253 121.387 121.223 -0.148 0.000 2.131 490 L HA -0.142 4.198 4.340 0.000 0.000 0.210 490 L C 2.347 179.094 176.870 -0.205 0.000 1.092 490 L CA 0.391 55.143 54.840 -0.147 0.000 0.759 490 L CB -0.250 41.736 42.059 -0.121 0.000 0.903 490 L HN 0.073 nan 8.230 nan 0.000 0.435 491 L N -0.312 120.714 121.223 -0.328 0.000 2.056 491 L HA -0.163 4.177 4.340 0.000 0.000 0.207 491 L C 2.267 178.953 176.870 -0.307 0.000 1.078 491 L CA 1.647 56.266 54.840 -0.369 0.000 0.749 491 L CB -0.372 41.326 42.059 -0.602 0.000 0.901 491 L HN 0.091 nan 8.230 nan 0.000 0.433 492 L N -0.592 120.399 121.223 -0.386 0.000 2.083 492 L HA -0.209 4.131 4.340 0.000 0.000 0.209 492 L C 2.537 179.322 176.870 -0.142 0.000 1.083 492 L CA 1.571 56.245 54.840 -0.277 0.000 0.752 492 L CB -0.697 41.178 42.059 -0.306 0.000 0.899 492 L HN 0.391 nan 8.230 nan 0.000 0.433 493 E N -0.131 119.995 120.200 -0.124 0.000 2.077 493 E HA -0.234 4.117 4.350 0.000 0.000 0.193 493 E C 2.292 178.871 176.600 -0.035 0.000 0.989 493 E CA 1.257 57.618 56.400 -0.065 0.000 0.800 493 E CB -0.133 29.532 29.700 -0.058 0.000 0.746 493 E HN 0.488 nan 8.360 nan 0.000 0.452 494 M N 0.441 120.013 119.600 -0.046 0.000 2.117 494 M HA -0.170 4.310 4.480 0.000 0.000 0.262 494 M C 2.299 178.657 176.300 0.098 0.000 1.065 494 M CA 1.377 56.696 55.300 0.031 0.000 1.114 494 M CB -0.236 32.351 32.600 -0.022 0.000 1.361 494 M HN 0.115 nan 8.290 nan 0.000 0.408 495 L N -0.155 121.065 121.223 -0.005 0.000 2.083 495 L HA -0.219 4.121 4.340 0.000 0.000 0.209 495 L C 2.178 179.081 176.870 0.054 0.000 1.083 495 L CA 0.833 55.680 54.840 0.012 0.000 0.752 495 L CB -0.915 41.120 42.059 -0.039 0.000 0.899 495 L HN 0.365 nan 8.230 nan 0.000 0.433 496 N N 0.534 119.247 118.700 0.022 0.000 2.142 496 N HA -0.120 4.620 4.740 0.000 0.000 0.186 496 N C 1.921 177.453 175.510 0.037 0.000 1.023 496 N CA 1.501 54.565 53.050 0.024 0.000 0.852 496 N CB -0.269 38.220 38.487 0.002 0.000 0.998 496 N HN 0.284 nan 8.380 nan 0.000 0.424 497 A N 0.299 123.144 122.820 0.041 0.000 2.019 497 A HA -0.150 4.170 4.320 0.000 0.000 0.219 497 A C 1.457 179.025 177.584 -0.026 0.000 1.164 497 A CA 1.403 53.444 52.037 0.007 0.000 0.644 497 A CB -0.621 18.379 19.000 -0.001 0.000 0.805 497 A HN 0.353 nan 8.150 nan 0.000 0.449 498 H N -2.313 116.753 119.070 -0.007 0.000 2.539 498 H HA 0.257 4.813 4.556 0.000 0.000 0.269 498 H C 1.647 176.981 175.328 0.011 0.000 0.980 498 H CA 0.761 56.812 56.048 0.006 0.000 1.152 498 H CB 0.528 30.301 29.762 0.017 0.000 1.407 498 H HN 0.258 nan 8.280 nan 0.000 0.564 499 V N -0.094 119.883 119.914 0.105 0.000 2.492 499 V HA 0.018 4.138 4.120 0.000 0.000 0.241 499 V C 1.219 177.333 176.094 0.033 0.000 1.041 499 V CA 0.530 62.870 62.300 0.067 0.000 1.057 499 V CB 0.057 31.913 31.823 0.055 0.000 0.711 499 V HN 0.172 nan 8.190 nan 0.000 0.468 500 L N 0.000 121.233 121.223 0.017 0.000 2.949 500 L HA 0.000 4.340 4.340 0.000 0.000 0.249 500 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 500 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 500 L HN 0.000 nan 8.230 nan 0.000 0.502