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 2pog_1_B DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEXXXXX XXXXXSMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLESAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KSVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFXXST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSM 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.890 176.870 0.033 0.000 1.165 306 L CA 0.000 54.859 54.840 0.032 0.000 0.813 306 L CB 0.000 42.091 42.059 0.053 0.000 0.961 307 A N 0.204 123.054 122.820 0.051 0.000 2.014 307 A HA 0.022 4.342 4.320 -0.001 0.000 0.218 307 A C 1.673 179.263 177.584 0.011 0.000 1.163 307 A CA 1.178 53.231 52.037 0.026 0.000 0.652 307 A CB -0.292 18.725 19.000 0.028 0.000 0.808 307 A HN 0.578 nan 8.150 nan 0.000 0.449 308 L N 0.549 121.786 121.223 0.024 0.000 2.456 308 L HA -0.115 4.224 4.340 -0.001 0.000 0.224 308 L C 2.343 179.214 176.870 0.003 0.000 1.148 308 L CA 1.290 56.136 54.840 0.009 0.000 0.825 308 L CB -0.366 41.709 42.059 0.027 0.000 0.937 308 L HN 0.589 nan 8.230 nan 0.000 0.450 309 S N -1.480 114.222 115.700 0.004 0.000 2.511 309 S HA 0.208 4.677 4.470 -0.001 0.000 0.214 309 S C 0.771 175.363 174.600 -0.012 0.000 0.997 309 S CA -0.482 57.716 58.200 -0.003 0.000 0.908 309 S CB -0.117 63.083 63.200 0.001 0.000 0.803 309 S HN 0.173 nan 8.310 nan 0.000 0.504 310 L N 2.991 124.205 121.223 -0.014 0.000 2.482 310 L HA 0.253 4.592 4.340 -0.001 0.000 0.273 310 L C 1.134 177.981 176.870 -0.038 0.000 1.228 310 L CA -0.092 54.735 54.840 -0.022 0.000 0.827 310 L CB 0.217 42.264 42.059 -0.020 0.000 1.099 310 L HN 0.322 nan 8.230 nan 0.000 0.494 311 T N -1.639 112.885 114.554 -0.050 0.000 2.912 311 T HA 0.479 4.828 4.350 -0.001 0.000 0.280 311 T C 1.019 175.650 174.700 -0.115 0.000 0.989 311 T CA -0.276 61.773 62.100 -0.085 0.000 0.995 311 T CB 1.644 70.461 68.868 -0.085 0.000 1.077 311 T HN 0.616 nan 8.240 nan 0.000 0.531 312 A N 0.930 123.623 122.820 -0.213 0.000 1.892 312 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 312 A C 2.019 179.524 177.584 -0.132 0.000 1.188 312 A CA 1.942 53.829 52.037 -0.249 0.000 0.631 312 A CB -1.120 17.478 19.000 -0.671 0.000 0.822 312 A HN 0.932 nan 8.150 nan 0.000 0.447 313 D N -0.741 119.579 120.400 -0.132 0.000 2.178 313 D HA -0.122 4.518 4.640 -0.001 0.000 0.202 313 D C 2.167 178.463 176.300 -0.005 0.000 0.974 313 D CA 1.266 55.263 54.000 -0.006 0.000 0.841 313 D CB -0.292 40.521 40.800 0.021 0.000 0.953 313 D HN 0.655 nan 8.370 nan 0.000 0.478 314 Q N -0.210 119.574 119.800 -0.027 0.000 2.123 314 Q HA -0.107 4.232 4.340 -0.001 0.000 0.199 314 Q C 2.090 178.083 176.000 -0.011 0.000 0.966 314 Q CA 0.806 56.600 55.803 -0.014 0.000 0.845 314 Q CB -0.071 28.655 28.738 -0.020 0.000 0.907 314 Q HN 0.148 nan 8.270 nan 0.000 0.439 315 M N 0.461 120.049 119.600 -0.020 0.000 2.065 315 M HA -0.155 4.324 4.480 -0.001 0.000 0.259 315 M C 2.004 178.301 176.300 -0.004 0.000 1.071 315 M CA 1.578 56.868 55.300 -0.016 0.000 1.109 315 M CB -0.471 32.115 32.600 -0.024 0.000 1.313 315 M HN 0.000 nan 8.290 nan 0.000 0.408 316 V N -0.460 119.458 119.914 0.007 0.000 2.324 316 V HA -0.292 3.828 4.120 -0.001 0.000 0.250 316 V C 2.578 178.684 176.094 0.019 0.000 1.060 316 V CA 2.161 64.471 62.300 0.016 0.000 1.042 316 V CB -1.438 30.408 31.823 0.038 0.000 0.650 316 V HN 0.722 nan 8.190 nan 0.000 0.450 317 S N -0.237 115.475 115.700 0.019 0.000 2.356 317 S HA -0.199 4.270 4.470 -0.001 0.000 0.223 317 S C 2.146 176.760 174.600 0.023 0.000 1.032 317 S CA 1.703 59.917 58.200 0.022 0.000 1.005 317 S CB -0.379 62.833 63.200 0.019 0.000 0.867 317 S HN 0.629 nan 8.310 nan 0.000 0.449 318 A N 1.327 124.155 122.820 0.014 0.000 1.902 318 A HA 0.047 4.366 4.320 -0.001 0.000 0.217 318 A C 2.244 179.840 177.584 0.021 0.000 1.181 318 A CA 1.469 53.513 52.037 0.011 0.000 0.623 318 A CB -0.763 18.235 19.000 -0.004 0.000 0.818 318 A HN 0.585 nan 8.150 nan 0.000 0.443 319 L N -0.801 120.435 121.223 0.022 0.000 2.027 319 L HA -0.145 4.195 4.340 -0.001 0.000 0.206 319 L C 2.567 179.486 176.870 0.081 0.000 1.074 319 L CA 1.022 55.891 54.840 0.049 0.000 0.745 319 L CB -0.592 41.482 42.059 0.024 0.000 0.898 319 L HN 0.356 nan 8.230 nan 0.000 0.433 320 L N -0.257 120.997 121.223 0.053 0.000 2.079 320 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 320 L C 2.005 178.921 176.870 0.077 0.000 1.081 320 L CA 1.380 56.255 54.840 0.059 0.000 0.752 320 L CB -0.592 41.493 42.059 0.044 0.000 0.896 320 L HN 0.289 nan 8.230 nan 0.000 0.433 321 D N -0.012 120.429 120.400 0.069 0.000 2.144 321 D HA -0.113 4.527 4.640 -0.001 0.000 0.200 321 D C 2.138 178.499 176.300 0.102 0.000 0.978 321 D CA 1.176 55.219 54.000 0.072 0.000 0.833 321 D CB -0.024 40.808 40.800 0.053 0.000 0.961 321 D HN 0.289 nan 8.370 nan 0.000 0.470 322 A N 0.591 123.488 122.820 0.128 0.000 2.168 322 A HA -0.070 4.249 4.320 -0.001 0.000 0.215 322 A C 0.771 178.560 177.584 0.342 0.000 1.152 322 A CA 0.374 52.531 52.037 0.199 0.000 0.716 322 A CB -0.147 18.933 19.000 0.134 0.000 0.794 322 A HN -0.010 nan 8.150 nan 0.000 0.465 323 E N 1.702 122.044 120.200 0.236 0.000 2.652 323 E HA 0.040 4.389 4.350 -0.001 0.000 0.255 323 E C -1.978 174.690 176.600 0.114 0.000 0.952 323 E CA -0.807 55.682 56.400 0.148 0.000 0.947 323 E CB 0.286 30.044 29.700 0.097 0.000 0.912 323 E HN 0.440 nan 8.360 nan 0.000 0.489 324 P HA 0.246 nan 4.420 nan 0.000 0.274 324 P C -2.372 174.913 177.300 -0.026 0.000 1.256 324 P CA -1.107 62.017 63.100 0.040 0.000 0.795 324 P CB -0.087 31.621 31.700 0.013 0.000 1.038 325 P HA 0.369 nan 4.420 nan 0.000 0.279 325 P C -0.322 176.911 177.300 -0.113 0.000 1.252 325 P CA -0.384 62.646 63.100 -0.116 0.000 0.811 325 P CB 0.923 32.512 31.700 -0.186 0.000 1.035 326 I N 2.230 122.769 120.570 -0.051 0.000 2.322 326 I HA 0.159 4.329 4.170 -0.001 0.000 0.292 326 I C 0.802 176.896 176.117 -0.039 0.000 1.060 326 I CA -0.490 60.777 61.300 -0.055 0.000 1.309 326 I CB 0.194 38.157 38.000 -0.061 0.000 1.415 326 I HN 0.109 nan 8.210 nan 0.000 0.492 327 L N 6.334 127.534 121.223 -0.039 0.000 2.439 327 L HA 0.351 4.690 4.340 -0.001 0.000 0.259 327 L C -0.665 176.210 176.870 0.009 0.000 1.129 327 L CA -0.618 54.249 54.840 0.046 0.000 0.803 327 L CB 0.458 42.550 42.059 0.054 0.000 1.161 327 L HN 0.364 nan 8.230 nan 0.000 0.462 328 Y N -0.339 119.970 120.300 0.015 0.000 2.457 328 Y HA 0.226 4.775 4.550 -0.001 0.000 0.333 328 Y C 0.596 176.514 175.900 0.030 0.000 1.119 328 Y CA -0.261 57.852 58.100 0.020 0.000 1.143 328 Y CB 1.990 40.458 38.460 0.014 0.000 1.230 328 Y HN 0.472 nan 8.280 nan 0.000 0.469 329 S N 1.556 117.347 115.700 0.151 0.000 2.564 329 S HA 0.158 4.627 4.470 -0.001 0.000 0.278 329 S C -0.101 174.567 174.600 0.114 0.000 1.333 329 S CA -0.521 57.741 58.200 0.104 0.000 1.048 329 S CB 0.225 63.465 63.200 0.066 0.000 0.900 329 S HN 0.722 nan 8.310 nan 0.000 0.505 342 M N 1.477 121.064 119.600 -0.023 0.000 2.099 342 M HA 0.040 4.520 4.480 -0.001 0.000 0.262 342 M C 1.887 178.161 176.300 -0.043 0.000 1.067 342 M CA 1.566 56.841 55.300 -0.041 0.000 1.124 342 M CB -0.155 32.414 32.600 -0.051 0.000 1.353 342 M HN 0.377 nan 8.290 nan 0.000 0.410 343 M N 0.008 119.601 119.600 -0.012 0.000 2.108 343 M HA -0.109 4.370 4.480 -0.001 0.000 0.261 343 M C 2.273 178.578 176.300 0.008 0.000 1.066 343 M CA 1.824 57.133 55.300 0.014 0.000 1.107 343 M CB -2.044 30.579 32.600 0.038 0.000 1.356 343 M HN 0.464 nan 8.290 nan 0.000 0.406 344 G N 0.157 108.958 108.800 0.003 0.000 2.446 344 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.217 344 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.217 344 G C 1.671 176.572 174.900 0.003 0.000 1.168 344 G CA 0.704 45.808 45.100 0.006 0.000 0.771 344 G HN 0.430 nan 8.290 nan 0.000 0.551 345 L N -0.114 121.101 121.223 -0.013 0.000 2.093 345 L HA 0.036 4.375 4.340 -0.001 0.000 0.208 345 L C 2.913 179.765 176.870 -0.029 0.000 1.085 345 L CA 0.436 55.265 54.840 -0.017 0.000 0.755 345 L CB -0.359 41.682 42.059 -0.031 0.000 0.904 345 L HN 0.190 nan 8.230 nan 0.000 0.435 346 L N -0.533 120.650 121.223 -0.067 0.000 2.056 346 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 346 L C 2.874 179.762 176.870 0.030 0.000 1.078 346 L CA 1.861 56.653 54.840 -0.079 0.000 0.749 346 L CB -1.070 40.897 42.059 -0.152 0.000 0.901 346 L HN 0.454 nan 8.230 nan 0.000 0.433 347 T N -3.072 111.510 114.554 0.047 0.000 2.812 347 T HA -0.195 4.154 4.350 -0.001 0.000 0.264 347 T C 1.764 176.502 174.700 0.063 0.000 1.042 347 T CA 1.309 63.456 62.100 0.079 0.000 1.140 347 T CB -0.559 68.352 68.868 0.072 0.000 0.870 347 T HN 0.321 nan 8.240 nan 0.000 0.445 348 N N 1.237 119.963 118.700 0.044 0.000 2.084 348 N HA -0.126 4.613 4.740 -0.001 0.000 0.190 348 N C 2.062 177.608 175.510 0.059 0.000 1.030 348 N CA 1.600 54.675 53.050 0.043 0.000 0.849 348 N CB -0.403 38.105 38.487 0.035 0.000 1.012 348 N HN 0.383 nan 8.380 nan 0.000 0.423 349 L N 1.566 122.828 121.223 0.065 0.000 2.012 349 L HA -0.067 4.272 4.340 -0.001 0.000 0.210 349 L C 2.514 179.448 176.870 0.107 0.000 1.073 349 L CA 2.183 57.074 54.840 0.085 0.000 0.748 349 L CB -1.154 40.955 42.059 0.084 0.000 0.891 349 L HN 0.248 nan 8.230 nan 0.000 0.431 350 A N -0.782 122.112 122.820 0.122 0.000 1.908 350 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 350 A C 2.026 179.677 177.584 0.111 0.000 1.181 350 A CA 1.947 54.080 52.037 0.161 0.000 0.627 350 A CB -0.944 18.192 19.000 0.226 0.000 0.818 350 A HN 0.587 nan 8.150 nan 0.000 0.445 351 D N -0.547 119.892 120.400 0.065 0.000 2.123 351 D HA -0.149 4.491 4.640 -0.001 0.000 0.196 351 D C 2.173 178.497 176.300 0.040 0.000 0.992 351 D CA 1.304 55.315 54.000 0.018 0.000 0.833 351 D CB -0.313 40.492 40.800 0.009 0.000 0.954 351 D HN 0.465 nan 8.370 nan 0.000 0.455 352 R N 0.493 121.039 120.500 0.076 0.000 2.115 352 R HA -0.017 4.322 4.340 -0.001 0.000 0.226 352 R C 2.201 178.610 176.300 0.182 0.000 1.100 352 R CA 0.631 56.797 56.100 0.111 0.000 0.980 352 R CB 0.005 30.381 30.300 0.127 0.000 0.875 352 R HN 0.288 nan 8.270 nan 0.000 0.445 353 E N 0.685 120.986 120.200 0.168 0.000 2.150 353 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 353 E C 1.977 178.684 176.600 0.179 0.000 0.985 353 E CA 0.731 57.247 56.400 0.193 0.000 0.814 353 E CB 0.006 29.791 29.700 0.141 0.000 0.752 353 E HN 0.283 nan 8.360 nan 0.000 0.466 354 L N 0.462 121.758 121.223 0.121 0.000 2.042 354 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 354 L C 2.452 179.362 176.870 0.066 0.000 1.076 354 L CA 0.853 55.742 54.840 0.082 0.000 0.749 354 L CB -0.490 41.558 42.059 -0.018 0.000 0.893 354 L HN 0.075 nan 8.230 nan 0.000 0.432 355 V N -0.813 119.115 119.914 0.023 0.000 2.287 355 V HA -0.336 3.783 4.120 -0.001 0.000 0.248 355 V C 2.458 178.508 176.094 -0.073 0.000 1.053 355 V CA 1.797 64.063 62.300 -0.058 0.000 1.027 355 V CB -0.832 30.904 31.823 -0.145 0.000 0.646 355 V HN 0.485 nan 8.190 nan 0.000 0.447 356 H N -1.331 117.787 119.070 0.080 0.000 2.462 356 H HA -0.030 4.525 4.556 -0.001 0.000 0.292 356 H C 2.207 177.627 175.328 0.154 0.000 1.049 356 H CA 1.721 57.830 56.048 0.101 0.000 1.334 356 H CB -0.032 29.779 29.762 0.082 0.000 1.404 356 H HN 0.392 nan 8.280 nan 0.000 0.544 357 M N 0.533 120.283 119.600 0.250 0.000 2.132 357 M HA -0.128 4.351 4.480 -0.001 0.000 0.263 357 M C 2.042 178.541 176.300 0.332 0.000 1.065 357 M CA 1.353 56.836 55.300 0.304 0.000 1.122 357 M CB -0.045 32.693 32.600 0.231 0.000 1.365 357 M HN 0.104 nan 8.290 nan 0.000 0.411 358 I N 0.663 121.342 120.570 0.182 0.000 2.208 358 I HA -0.362 3.807 4.170 -0.001 0.000 0.245 358 I C 1.942 178.114 176.117 0.091 0.000 1.097 358 I CA 1.194 62.562 61.300 0.114 0.000 1.363 358 I CB -0.869 37.176 38.000 0.076 0.000 1.051 358 I HN 0.398 nan 8.210 nan 0.000 0.413 359 N N 0.106 118.873 118.700 0.112 0.000 2.188 359 N HA -0.228 4.512 4.740 -0.001 0.000 0.184 359 N C 1.532 177.108 175.510 0.110 0.000 1.018 359 N CA 1.374 54.483 53.050 0.097 0.000 0.858 359 N CB -0.455 38.095 38.487 0.106 0.000 0.989 359 N HN 0.533 nan 8.380 nan 0.000 0.426 360 W N 2.347 123.650 121.300 0.006 0.000 2.355 360 W HA -0.059 4.600 4.660 -0.001 0.000 0.309 360 W C 2.328 178.790 176.519 -0.096 0.000 1.206 360 W CA 2.088 59.419 57.345 -0.022 0.000 1.284 360 W CB -0.561 28.891 29.460 -0.013 0.000 1.145 360 W HN 0.056 nan 8.180 nan 0.000 0.502 361 A N 1.171 123.683 122.820 -0.514 0.000 1.873 361 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 361 A C 1.984 179.133 177.584 -0.725 0.000 1.193 361 A CA 2.456 53.836 52.037 -1.095 0.000 0.629 361 A CB -1.036 17.404 19.000 -0.934 0.000 0.826 361 A HN 0.413 nan 8.150 nan 0.000 0.447 362 K N -0.929 119.334 120.400 -0.230 0.000 2.286 362 K HA -0.128 4.191 4.320 -0.001 0.000 0.203 362 K C 1.824 178.388 176.600 -0.060 0.000 1.045 362 K CA 1.125 57.431 56.287 0.031 0.000 0.935 362 K CB -0.111 32.428 32.500 0.064 0.000 0.737 362 K HN 0.296 nan 8.250 nan 0.000 0.460 363 R N 0.453 120.836 120.500 -0.195 0.000 2.297 363 R HA 0.075 4.414 4.340 -0.001 0.000 0.197 363 R C 0.192 176.357 176.300 -0.226 0.000 0.943 363 R CA 0.206 56.211 56.100 -0.159 0.000 1.038 363 R CB 0.026 30.258 30.300 -0.114 0.000 0.957 363 R HN -0.041 nan 8.270 nan 0.000 0.484 364 V N 4.522 124.199 119.914 -0.395 0.000 2.439 364 V HA 0.100 4.220 4.120 -0.001 0.000 0.271 364 V C -2.078 173.944 176.094 -0.119 0.000 1.040 364 V CA -1.544 60.544 62.300 -0.354 0.000 1.002 364 V CB 0.746 32.207 31.823 -0.602 0.000 1.000 364 V HN -0.021 nan 8.190 nan 0.000 0.477 365 P HA 0.098 nan 4.420 nan 0.000 0.255 365 P C 1.034 178.355 177.300 0.034 0.000 1.161 365 P CA 1.716 64.809 63.100 -0.011 0.000 0.768 365 P CB 0.175 31.862 31.700 -0.022 0.000 0.746 366 G N 2.836 111.695 108.800 0.098 0.000 2.258 366 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.233 366 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.233 366 G C 0.863 175.921 174.900 0.263 0.000 1.006 366 G CA 0.126 45.362 45.100 0.226 0.000 0.620 366 G HN 0.468 nan 8.290 nan 0.000 0.511 367 F N 2.470 122.427 119.950 0.010 0.000 2.069 367 F HA -0.056 4.471 4.527 -0.001 0.000 0.298 367 F C 2.810 178.606 175.800 -0.007 0.000 1.113 367 F CA 3.112 61.104 58.000 -0.014 0.000 1.214 367 F CB -0.432 38.500 39.000 -0.113 0.000 0.978 367 F HN 0.493 nan 8.300 nan 0.000 0.474 368 V N -2.251 117.686 119.914 0.038 0.000 3.186 368 V HA -0.175 3.944 4.120 -0.001 0.000 0.270 368 V C 1.262 177.280 176.094 -0.126 0.000 1.149 368 V CA 1.892 64.153 62.300 -0.065 0.000 1.160 368 V CB -1.038 30.790 31.823 0.009 0.000 0.758 368 V HN 0.288 nan 8.190 nan 0.000 0.516 369 D N 0.497 120.820 120.400 -0.128 0.000 2.355 369 D HA 0.232 4.871 4.640 -0.001 0.000 0.218 369 D C 0.816 176.945 176.300 -0.285 0.000 1.004 369 D CA 0.352 54.218 54.000 -0.222 0.000 0.880 369 D CB 0.342 40.937 40.800 -0.341 0.000 0.911 369 D HN 0.462 nan 8.370 nan 0.000 0.528 370 L N 0.104 121.168 121.223 -0.264 0.000 2.416 370 L HA 0.191 4.530 4.340 -0.001 0.000 0.262 370 L C 1.111 177.837 176.870 -0.240 0.000 1.093 370 L CA -0.473 54.213 54.840 -0.256 0.000 0.801 370 L CB 1.043 42.940 42.059 -0.271 0.000 1.191 370 L HN -0.218 nan 8.230 nan 0.000 0.459 371 T N -0.075 114.354 114.554 -0.209 0.000 2.856 371 T HA 0.149 4.499 4.350 -0.001 0.000 0.306 371 T C 1.335 175.956 174.700 -0.131 0.000 1.062 371 T CA -0.254 61.753 62.100 -0.155 0.000 1.083 371 T CB 0.398 69.179 68.868 -0.146 0.000 0.984 371 T HN 0.443 nan 8.240 nan 0.000 0.542 372 L N 2.326 123.502 121.223 -0.077 0.000 2.012 372 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 372 L C 2.683 179.551 176.870 -0.003 0.000 1.073 372 L CA 1.754 56.565 54.840 -0.048 0.000 0.748 372 L CB -0.836 41.213 42.059 -0.017 0.000 0.891 372 L HN 0.808 nan 8.230 nan 0.000 0.431 373 H N 0.710 119.735 119.070 -0.076 0.000 2.319 373 H HA -0.220 4.335 4.556 -0.001 0.000 0.297 373 H C 1.657 176.967 175.328 -0.029 0.000 1.097 373 H CA 2.210 58.230 56.048 -0.046 0.000 1.285 373 H CB 0.010 29.726 29.762 -0.077 0.000 1.368 373 H HN 0.359 nan 8.280 nan 0.000 0.495 374 D N 0.337 120.795 120.400 0.096 0.000 2.183 374 D HA -0.094 4.546 4.640 -0.001 0.000 0.203 374 D C 2.407 178.756 176.300 0.082 0.000 0.969 374 D CA 0.559 54.572 54.000 0.022 0.000 0.842 374 D CB -0.139 40.475 40.800 -0.309 0.000 0.957 374 D HN 0.556 nan 8.370 nan 0.000 0.484 375 Q N 0.205 119.953 119.800 -0.087 0.000 2.084 375 Q HA -0.085 4.254 4.340 -0.001 0.000 0.202 375 Q C 2.360 178.468 176.000 0.181 0.000 0.978 375 Q CA 0.822 56.527 55.803 -0.162 0.000 0.844 375 Q CB 0.130 28.665 28.738 -0.338 0.000 0.898 375 Q HN 0.129 nan 8.270 nan 0.000 0.426 376 V N 0.513 120.489 119.914 0.103 0.000 2.407 376 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 376 V C 2.270 178.444 176.094 0.133 0.000 1.055 376 V CA 1.928 64.287 62.300 0.100 0.000 1.049 376 V CB -0.771 31.052 31.823 -0.001 0.000 0.662 376 V HN 0.523 nan 8.190 nan 0.000 0.455 377 H N 0.033 119.144 119.070 0.068 0.000 2.321 377 H HA -0.101 4.455 4.556 -0.001 0.000 0.300 377 H C 2.262 177.723 175.328 0.221 0.000 1.087 377 H CA 1.895 58.030 56.048 0.144 0.000 1.319 377 H CB 0.027 29.934 29.762 0.243 0.000 1.379 377 H HN 0.338 nan 8.280 nan 0.000 0.501 378 L N 0.365 121.773 121.223 0.308 0.000 2.046 378 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 378 L C 2.966 179.952 176.870 0.194 0.000 1.077 378 L CA 0.802 55.793 54.840 0.251 0.000 0.747 378 L CB -0.416 41.899 42.059 0.427 0.000 0.896 378 L HN 0.255 nan 8.230 nan 0.000 0.432 379 L N -0.303 121.075 121.223 0.259 0.000 2.056 379 L HA -0.222 4.117 4.340 -0.001 0.000 0.207 379 L C 2.633 179.656 176.870 0.255 0.000 1.078 379 L CA 1.373 56.357 54.840 0.240 0.000 0.749 379 L CB -0.423 41.776 42.059 0.233 0.000 0.901 379 L HN 0.352 nan 8.230 nan 0.000 0.433 380 E N -0.626 119.679 120.200 0.174 0.000 2.153 380 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 380 E C 2.233 178.988 176.600 0.259 0.000 0.988 380 E CA 1.337 57.865 56.400 0.213 0.000 0.811 380 E CB 0.085 29.837 29.700 0.087 0.000 0.746 380 E HN 0.298 nan 8.360 nan 0.000 0.466 381 S N -1.027 114.706 115.700 0.056 0.000 2.425 381 S HA 0.109 4.579 4.470 -0.001 0.000 0.225 381 S C 1.668 176.268 174.600 -0.000 0.000 1.024 381 S CA 0.739 58.928 58.200 -0.018 0.000 0.951 381 S CB 0.139 63.239 63.200 -0.167 0.000 0.796 381 S HN 0.385 nan 8.310 nan 0.000 0.498 382 A N 1.135 123.995 122.820 0.066 0.000 2.343 382 A HA 0.256 4.576 4.320 -0.001 0.000 0.223 382 A C 1.735 179.331 177.584 0.020 0.000 1.214 382 A CA 0.145 52.196 52.037 0.023 0.000 0.900 382 A CB -0.693 18.349 19.000 0.070 0.000 0.942 382 A HN 0.863 nan 8.150 nan 0.000 0.507 383 W N -0.243 121.078 121.300 0.035 0.000 2.318 383 W HA -0.244 4.415 4.660 -0.001 0.000 0.313 383 W C 1.154 177.686 176.519 0.021 0.000 1.221 383 W CA 1.444 58.812 57.345 0.039 0.000 1.266 383 W CB -1.189 28.300 29.460 0.049 0.000 1.150 383 W HN 0.291 nan 8.180 nan 0.000 0.496 384 L N 1.907 122.454 121.223 -1.126 0.000 2.093 384 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 384 L C 2.588 179.217 176.870 -0.402 0.000 1.085 384 L CA 2.104 56.371 54.840 -0.955 0.000 0.755 384 L CB -1.024 40.266 42.059 -1.282 0.000 0.904 384 L HN 0.013 nan 8.230 nan 0.000 0.435 385 E N -0.515 119.496 120.200 -0.316 0.000 2.110 385 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 385 E C 2.250 178.793 176.600 -0.094 0.000 0.988 385 E CA 1.614 57.915 56.400 -0.166 0.000 0.804 385 E CB -0.185 29.447 29.700 -0.113 0.000 0.745 385 E HN 0.546 nan 8.360 nan 0.000 0.458 386 I N 0.820 121.344 120.570 -0.077 0.000 2.252 386 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 386 I C 2.269 178.351 176.117 -0.058 0.000 1.102 386 I CA 0.873 62.128 61.300 -0.075 0.000 1.385 386 I CB -0.103 37.863 38.000 -0.057 0.000 1.064 386 I HN 0.104 nan 8.210 nan 0.000 0.414 387 L N -0.380 120.834 121.223 -0.015 0.000 2.056 387 L HA -0.214 4.126 4.340 -0.001 0.000 0.207 387 L C 2.623 179.497 176.870 0.006 0.000 1.078 387 L CA 1.448 56.305 54.840 0.028 0.000 0.749 387 L CB -0.394 41.726 42.059 0.101 0.000 0.901 387 L HN 0.264 nan 8.230 nan 0.000 0.433 388 M N -0.736 118.842 119.600 -0.036 0.000 2.132 388 M HA -0.235 4.244 4.480 -0.001 0.000 0.263 388 M C 2.357 178.667 176.300 0.017 0.000 1.065 388 M CA 1.757 57.030 55.300 -0.045 0.000 1.122 388 M CB -0.251 32.291 32.600 -0.096 0.000 1.365 388 M HN 0.233 nan 8.290 nan 0.000 0.411 389 I N 0.074 120.688 120.570 0.073 0.000 2.493 389 I HA -0.149 4.020 4.170 -0.001 0.000 0.254 389 I C 2.147 178.488 176.117 0.374 0.000 1.160 389 I CA 1.198 62.641 61.300 0.238 0.000 1.445 389 I CB -0.262 37.877 38.000 0.232 0.000 1.086 389 I HN 0.263 nan 8.210 nan 0.000 0.433 390 G N 0.988 109.937 108.800 0.249 0.000 2.404 390 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.215 390 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.215 390 G C 1.535 176.505 174.900 0.118 0.000 1.174 390 G CA 0.799 46.058 45.100 0.264 0.000 0.780 390 G HN 0.387 nan 8.290 nan 0.000 0.537 391 L N 0.993 122.223 121.223 0.012 0.000 2.012 391 L HA -0.053 4.286 4.340 -0.001 0.000 0.210 391 L C 2.866 179.654 176.870 -0.137 0.000 1.073 391 L CA 1.641 56.398 54.840 -0.140 0.000 0.748 391 L CB -0.678 41.227 42.059 -0.258 0.000 0.891 391 L HN 0.078 nan 8.230 nan 0.000 0.431 392 V N -0.627 119.268 119.914 -0.033 0.000 2.407 392 V HA -0.313 3.806 4.120 -0.001 0.000 0.248 392 V C 2.203 178.365 176.094 0.114 0.000 1.055 392 V CA 2.126 64.435 62.300 0.014 0.000 1.049 392 V CB -1.001 30.864 31.823 0.070 0.000 0.662 392 V HN 0.778 nan 8.190 nan 0.000 0.455 393 W N 2.610 123.884 121.300 -0.044 0.000 2.381 393 W HA -0.198 4.461 4.660 -0.001 0.000 0.301 393 W C 2.478 178.840 176.519 -0.262 0.000 1.205 393 W CA 1.887 59.074 57.345 -0.264 0.000 1.285 393 W CB -0.088 28.822 29.460 -0.917 0.000 1.133 393 W HN 0.311 nan 8.180 nan 0.000 0.521 394 R N 0.090 120.376 120.500 -0.357 0.000 2.299 394 R HA 0.091 4.430 4.340 -0.001 0.000 0.197 394 R C 1.469 177.618 176.300 -0.252 0.000 0.971 394 R CA 1.166 57.020 56.100 -0.410 0.000 1.030 394 R CB -0.561 29.607 30.300 -0.220 0.000 0.932 394 R HN -0.103 nan 8.270 nan 0.000 0.477 395 S N 0.668 116.239 115.700 -0.215 0.000 2.556 395 S HA 0.169 4.638 4.470 -0.001 0.000 0.216 395 S C 1.532 176.064 174.600 -0.114 0.000 0.970 395 S CA -0.143 57.983 58.200 -0.123 0.000 0.912 395 S CB 0.078 63.160 63.200 -0.197 0.000 0.790 395 S HN 0.227 nan 8.310 nan 0.000 0.504 396 M N 1.446 120.909 119.600 -0.228 0.000 2.073 396 M HA -0.170 4.309 4.480 -0.001 0.000 0.258 396 M C 1.387 177.535 176.300 -0.253 0.000 1.070 396 M CA 1.645 56.807 55.300 -0.231 0.000 1.103 396 M CB -0.388 31.993 32.600 -0.365 0.000 1.321 396 M HN 0.262 nan 8.290 nan 0.000 0.405 397 E N -0.910 119.057 120.200 -0.389 0.000 2.485 397 E HA -0.054 4.296 4.350 -0.001 0.000 0.194 397 E C -0.270 175.932 176.600 -0.664 0.000 1.098 397 E CA 0.182 56.283 56.400 -0.499 0.000 0.878 397 E CB -0.027 29.320 29.700 -0.589 0.000 0.939 397 E HN 0.499 nan 8.360 nan 0.000 0.503 398 H N 0.864 119.845 119.070 -0.149 0.000 2.336 398 H HA 0.170 4.726 4.556 -0.001 0.000 0.230 398 H C -2.403 172.866 175.328 -0.098 0.000 1.426 398 H CA -2.245 53.733 56.048 -0.117 0.000 1.359 398 H CB 0.135 29.819 29.762 -0.131 0.000 1.555 398 H HN 0.101 nan 8.280 nan 0.000 0.512 399 P HA -0.046 nan 4.420 nan 0.000 0.261 399 P C 1.200 178.499 177.300 -0.001 0.000 1.173 399 P CA 1.326 64.413 63.100 -0.023 0.000 0.760 399 P CB 0.836 32.516 31.700 -0.034 0.000 0.783 400 G N 2.234 111.030 108.800 -0.006 0.000 2.205 400 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.261 400 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.261 400 G C -0.005 174.903 174.900 0.014 0.000 0.980 400 G CA 0.301 45.406 45.100 0.009 0.000 0.632 400 G HN 0.616 nan 8.290 nan 0.000 0.533 401 K N -0.728 119.668 120.400 -0.007 0.000 2.443 401 K HA 0.765 5.084 4.320 -0.001 0.000 0.251 401 K C -0.673 175.849 176.600 -0.131 0.000 0.972 401 K CA -0.943 55.325 56.287 -0.032 0.000 0.833 401 K CB 2.113 34.600 32.500 -0.020 0.000 1.317 401 K HN 0.069 nan 8.250 nan 0.000 0.441 402 L N 2.619 123.710 121.223 -0.219 0.000 2.298 402 L HA 0.343 4.682 4.340 -0.001 0.000 0.284 402 L C -0.721 175.887 176.870 -0.438 0.000 1.013 402 L CA -0.949 53.611 54.840 -0.467 0.000 0.824 402 L CB 1.203 42.742 42.059 -0.867 0.000 1.221 402 L HN 0.343 nan 8.230 nan 0.000 0.418 403 L N 3.744 124.720 121.223 -0.411 0.000 2.399 403 L HA 0.209 4.548 4.340 -0.001 0.000 0.257 403 L C 0.604 177.291 176.870 -0.304 0.000 1.236 403 L CA 0.537 55.181 54.840 -0.326 0.000 1.144 403 L CB -0.412 41.447 42.059 -0.333 0.000 1.379 403 L HN 0.407 nan 8.230 nan 0.000 0.414 404 F N 2.074 121.928 119.950 -0.159 0.000 2.171 404 F HA 0.053 4.579 4.527 -0.001 0.000 0.300 404 F C 1.453 177.178 175.800 -0.125 0.000 1.090 404 F CA 1.082 59.011 58.000 -0.119 0.000 1.293 404 F CB -0.190 38.762 39.000 -0.080 0.000 1.013 404 F HN 0.533 nan 8.300 nan 0.000 0.486 405 A N -1.894 120.931 122.820 0.007 0.000 2.604 405 A HA 0.510 4.829 4.320 -0.001 0.000 0.295 405 A C -2.117 175.315 177.584 -0.254 0.000 1.067 405 A CA -1.110 50.837 52.037 -0.150 0.000 0.683 405 A CB 0.487 19.429 19.000 -0.097 0.000 1.281 405 A HN -0.156 nan 8.150 nan 0.000 0.407 406 P HA -0.150 nan 4.420 nan 0.000 0.218 406 P C 0.765 177.951 177.300 -0.191 0.000 1.146 406 P CA 1.844 64.715 63.100 -0.383 0.000 0.813 406 P CB 0.115 31.464 31.700 -0.585 0.000 0.778 407 N N -1.112 117.504 118.700 -0.140 0.000 2.235 407 N HA 0.071 4.810 4.740 -0.001 0.000 0.209 407 N C -0.153 175.369 175.510 0.020 0.000 1.122 407 N CA 0.040 53.114 53.050 0.041 0.000 0.845 407 N CB -0.124 38.491 38.487 0.214 0.000 1.004 407 N HN 0.085 nan 8.380 nan 0.000 0.499 408 L N 0.953 122.168 121.223 -0.013 0.000 2.470 408 L HA 0.457 4.797 4.340 -0.001 0.000 0.256 408 L C -1.546 175.361 176.870 0.063 0.000 1.357 408 L CA -0.512 54.352 54.840 0.039 0.000 0.902 408 L CB 0.983 43.079 42.059 0.063 0.000 1.121 408 L HN 0.163 nan 8.230 nan 0.000 0.507 409 L N 3.837 125.067 121.223 0.012 0.000 2.276 409 L HA 0.669 5.009 4.340 -0.001 0.000 0.286 409 L C -1.512 175.393 176.870 0.058 0.000 1.024 409 L CA -0.314 54.511 54.840 -0.025 0.000 0.826 409 L CB 0.748 42.720 42.059 -0.145 0.000 1.211 409 L HN 0.421 nan 8.230 nan 0.000 0.422 410 L N 3.797 125.111 121.223 0.152 0.000 2.334 410 L HA 0.576 4.915 4.340 -0.001 0.000 0.273 410 L C -0.605 176.398 176.870 0.222 0.000 1.013 410 L CA -0.967 54.012 54.840 0.232 0.000 0.816 410 L CB 1.850 44.167 42.059 0.430 0.000 1.278 410 L HN 0.630 nan 8.230 nan 0.000 0.431 411 D N -0.075 120.455 120.400 0.217 0.000 2.487 411 D HA 0.254 4.893 4.640 -0.001 0.000 0.262 411 D C 0.871 177.345 176.300 0.290 0.000 1.130 411 D CA -0.844 53.271 54.000 0.191 0.000 1.038 411 D CB 0.937 41.799 40.800 0.103 0.000 1.142 411 D HN 0.411 nan 8.370 nan 0.000 0.575 412 R N -0.188 120.446 120.500 0.223 0.000 2.094 412 R HA -0.215 4.124 4.340 -0.001 0.000 0.239 412 R C 1.402 177.727 176.300 0.043 0.000 1.137 412 R CA 1.792 58.006 56.100 0.191 0.000 0.943 412 R CB -0.374 29.994 30.300 0.114 0.000 0.850 412 R HN 0.464 nan 8.270 nan 0.000 0.433 413 N N 0.724 119.443 118.700 0.031 0.000 2.149 413 N HA -0.209 4.531 4.740 -0.001 0.000 0.188 413 N C 1.732 177.213 175.510 -0.048 0.000 1.019 413 N CA 1.596 54.639 53.050 -0.013 0.000 0.857 413 N CB -0.295 38.194 38.487 0.004 0.000 0.997 413 N HN 0.491 nan 8.380 nan 0.000 0.426 414 Q N -0.182 119.609 119.800 -0.014 0.000 2.291 414 Q HA -0.011 4.328 4.340 -0.001 0.000 0.206 414 Q C 2.062 177.950 176.000 -0.188 0.000 0.976 414 Q CA 1.089 56.871 55.803 -0.034 0.000 0.875 414 Q CB -0.164 28.612 28.738 0.063 0.000 0.927 414 Q HN 0.424 nan 8.270 nan 0.000 0.450 415 G N 1.121 109.680 108.800 -0.401 0.000 2.430 415 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.216 415 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.216 415 G C 1.176 175.765 174.900 -0.518 0.000 1.146 415 G CA 0.179 44.680 45.100 -0.998 0.000 0.793 415 G HN 0.197 nan 8.290 nan 0.000 0.537 416 K N 0.882 121.112 120.400 -0.284 0.000 2.281 416 K HA -0.077 4.242 4.320 -0.001 0.000 0.203 416 K C 2.669 179.190 176.600 -0.130 0.000 1.046 416 K CA 0.924 57.113 56.287 -0.164 0.000 0.938 416 K CB -0.149 32.293 32.500 -0.096 0.000 0.737 416 K HN 0.289 nan 8.250 nan 0.000 0.458 417 S N 0.804 116.420 115.700 -0.140 0.000 2.380 417 S HA -0.150 4.319 4.470 -0.001 0.000 0.229 417 S C 0.910 175.465 174.600 -0.074 0.000 1.050 417 S CA 1.145 59.289 58.200 -0.094 0.000 1.100 417 S CB -0.075 63.069 63.200 -0.094 0.000 0.984 417 S HN 0.064 nan 8.310 nan 0.000 0.434 418 V N 1.700 121.560 119.914 -0.090 0.000 2.644 418 V HA 0.399 4.518 4.120 -0.001 0.000 0.295 418 V C 0.180 176.276 176.094 0.004 0.000 1.053 418 V CA -0.675 61.611 62.300 -0.023 0.000 0.987 418 V CB 1.471 33.306 31.823 0.021 0.000 1.006 418 V HN 0.454 nan 8.190 nan 0.000 0.472 419 E N 1.910 122.139 120.200 0.048 0.000 2.338 419 E HA 0.447 4.796 4.350 -0.001 0.000 0.272 419 E C 1.109 177.813 176.600 0.173 0.000 1.029 419 E CA 0.866 57.302 56.400 0.060 0.000 0.872 419 E CB 0.801 30.519 29.700 0.029 0.000 1.015 419 E HN 0.977 nan 8.360 nan 0.000 0.417 420 G N 3.774 112.646 108.800 0.120 0.000 2.179 420 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.260 420 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.260 420 G C 0.723 175.622 174.900 -0.000 0.000 0.977 420 G CA 0.662 45.869 45.100 0.178 0.000 0.641 420 G HN 0.620 nan 8.290 nan 0.000 0.533 421 M N -0.013 119.532 119.600 -0.092 0.000 2.357 421 M HA 0.303 4.782 4.480 -0.001 0.000 0.266 421 M C 2.370 178.543 176.300 -0.211 0.000 1.095 421 M CA 1.866 56.989 55.300 -0.295 0.000 1.156 421 M CB 0.008 32.445 32.600 -0.271 0.000 1.365 421 M HN 0.279 nan 8.290 nan 0.000 0.447 422 V N 1.717 121.508 119.914 -0.204 0.000 2.490 422 V HA -0.221 3.899 4.120 -0.001 0.000 0.250 422 V C 2.134 178.240 176.094 0.020 0.000 1.061 422 V CA 2.132 64.349 62.300 -0.139 0.000 1.064 422 V CB -0.577 31.172 31.823 -0.122 0.000 0.670 422 V HN 0.595 nan 8.190 nan 0.000 0.461 423 E N 0.218 120.420 120.200 0.005 0.000 2.110 423 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 423 E C 2.097 178.729 176.600 0.054 0.000 0.988 423 E CA 1.878 58.298 56.400 0.033 0.000 0.804 423 E CB -0.548 29.165 29.700 0.020 0.000 0.745 423 E HN 0.658 nan 8.360 nan 0.000 0.458 424 I N 0.029 120.623 120.570 0.041 0.000 2.353 424 I HA -0.172 3.998 4.170 -0.001 0.000 0.248 424 I C 2.217 178.421 176.117 0.145 0.000 1.119 424 I CA 0.614 61.940 61.300 0.044 0.000 1.417 424 I CB -0.260 37.724 38.000 -0.026 0.000 1.078 424 I HN -0.129 nan 8.210 nan 0.000 0.421 425 F N 1.670 121.602 119.950 -0.031 0.000 2.126 425 F HA -0.264 4.262 4.527 -0.001 0.000 0.299 425 F C 2.296 178.093 175.800 -0.005 0.000 1.096 425 F CA 1.582 59.585 58.000 0.005 0.000 1.255 425 F CB -0.578 38.437 39.000 0.025 0.000 0.997 425 F HN 0.134 nan 8.300 nan 0.000 0.479 426 D N -0.482 120.036 120.400 0.196 0.000 2.144 426 D HA -0.183 4.457 4.640 -0.001 0.000 0.199 426 D C 2.415 178.762 176.300 0.078 0.000 0.984 426 D CA 1.303 55.368 54.000 0.109 0.000 0.834 426 D CB -0.339 40.513 40.800 0.087 0.000 0.955 426 D HN 0.286 nan 8.370 nan 0.000 0.465 427 M N -0.021 119.634 119.600 0.091 0.000 2.132 427 M HA -0.080 4.399 4.480 -0.001 0.000 0.263 427 M C 2.346 178.697 176.300 0.085 0.000 1.065 427 M CA 0.914 56.299 55.300 0.141 0.000 1.122 427 M CB -0.180 32.486 32.600 0.110 0.000 1.365 427 M HN -0.021 nan 8.290 nan 0.000 0.411 428 L N 0.051 121.263 121.223 -0.019 0.000 2.046 428 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 428 L C 2.374 179.179 176.870 -0.108 0.000 1.077 428 L CA 1.078 55.856 54.840 -0.104 0.000 0.747 428 L CB -0.609 41.331 42.059 -0.199 0.000 0.896 428 L HN 0.309 nan 8.230 nan 0.000 0.432 429 L N -0.448 120.725 121.223 -0.082 0.000 2.046 429 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 429 L C 2.885 179.721 176.870 -0.058 0.000 1.077 429 L CA 1.246 56.043 54.840 -0.072 0.000 0.747 429 L CB -0.731 41.313 42.059 -0.026 0.000 0.896 429 L HN 0.255 nan 8.230 nan 0.000 0.432 430 A N -0.456 122.345 122.820 -0.031 0.000 1.902 430 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 430 A C 2.349 179.875 177.584 -0.097 0.000 1.181 430 A CA 2.348 54.355 52.037 -0.049 0.000 0.623 430 A CB -0.899 18.079 19.000 -0.035 0.000 0.818 430 A HN 0.416 nan 8.150 nan 0.000 0.443 431 T N -0.717 113.779 114.554 -0.097 0.000 2.777 431 T HA -0.121 4.228 4.350 -0.001 0.000 0.266 431 T C 2.250 176.742 174.700 -0.347 0.000 1.040 431 T CA 1.600 63.558 62.100 -0.236 0.000 1.141 431 T CB -0.362 68.385 68.868 -0.202 0.000 0.868 431 T HN 0.482 nan 8.240 nan 0.000 0.444 432 S N 0.771 116.354 115.700 -0.195 0.000 2.370 432 S HA -0.130 4.339 4.470 -0.001 0.000 0.226 432 S C 2.376 176.948 174.600 -0.047 0.000 1.033 432 S CA 1.513 59.654 58.200 -0.098 0.000 1.011 432 S CB -0.499 62.647 63.200 -0.089 0.000 0.852 432 S HN 0.449 nan 8.310 nan 0.000 0.457 433 S N 0.946 116.606 115.700 -0.067 0.000 2.368 433 S HA -0.072 4.397 4.470 -0.001 0.000 0.225 433 S C 1.904 176.494 174.600 -0.016 0.000 1.030 433 S CA 1.351 59.528 58.200 -0.038 0.000 0.999 433 S CB -0.410 62.764 63.200 -0.044 0.000 0.844 433 S HN 0.464 nan 8.310 nan 0.000 0.459 434 R N 1.046 121.511 120.500 -0.057 0.000 2.081 434 R HA -0.013 4.326 4.340 -0.001 0.000 0.235 434 R C 1.711 178.092 176.300 0.136 0.000 1.131 434 R CA 1.501 57.590 56.100 -0.019 0.000 0.960 434 R CB -0.898 29.338 30.300 -0.107 0.000 0.856 434 R HN 0.306 nan 8.270 nan 0.000 0.436 435 F N 0.641 120.610 119.950 0.031 0.000 2.134 435 F HA -0.035 4.492 4.527 -0.001 0.000 0.299 435 F C 2.407 178.225 175.800 0.029 0.000 1.097 435 F CA 1.398 59.434 58.000 0.060 0.000 1.264 435 F CB -0.844 38.217 39.000 0.100 0.000 1.001 435 F HN 0.126 nan 8.300 nan 0.000 0.479 436 R N 0.104 120.714 120.500 0.183 0.000 2.073 436 R HA -0.199 4.141 4.340 -0.001 0.000 0.234 436 R C 2.347 178.678 176.300 0.051 0.000 1.134 436 R CA 1.574 57.710 56.100 0.060 0.000 0.952 436 R CB -0.452 29.848 30.300 -0.001 0.000 0.850 436 R HN 0.251 nan 8.270 nan 0.000 0.433 437 M N -0.029 119.604 119.600 0.054 0.000 2.149 437 M HA -0.180 4.300 4.480 -0.001 0.000 0.261 437 M C 1.767 178.099 176.300 0.053 0.000 1.064 437 M CA 1.716 57.039 55.300 0.038 0.000 1.102 437 M CB 0.122 32.738 32.600 0.027 0.000 1.369 437 M HN 0.245 nan 8.290 nan 0.000 0.408 438 M N -0.601 119.055 119.600 0.094 0.000 2.558 438 M HA -0.003 4.476 4.480 -0.001 0.000 0.255 438 M C 0.421 176.764 176.300 0.073 0.000 1.113 438 M CA 0.194 55.550 55.300 0.093 0.000 1.097 438 M CB -0.203 32.485 32.600 0.147 0.000 1.426 438 M HN 0.351 nan 8.290 nan 0.000 0.488 439 N N 1.805 120.547 118.700 0.071 0.000 2.738 439 N HA -0.165 4.574 4.740 -0.001 0.000 0.249 439 N C -0.794 174.754 175.510 0.063 0.000 1.047 439 N CA 0.114 53.194 53.050 0.049 0.000 0.707 439 N CB -1.212 37.290 38.487 0.026 0.000 0.937 439 N HN 0.272 nan 8.380 nan 0.000 0.545 440 L N 0.626 121.899 121.223 0.083 0.000 2.578 440 L HA 0.080 4.419 4.340 -0.001 0.000 0.279 440 L C 0.496 177.460 176.870 0.156 0.000 1.227 440 L CA 0.843 55.713 54.840 0.049 0.000 0.900 440 L CB 0.475 42.461 42.059 -0.122 0.000 1.144 440 L HN 0.207 nan 8.230 nan 0.000 0.496 441 Q N 3.521 123.362 119.800 0.068 0.000 2.227 441 Q HA 0.289 4.628 4.340 -0.001 0.000 0.245 441 Q C 1.063 177.042 176.000 -0.034 0.000 0.926 441 Q CA 0.362 56.218 55.803 0.089 0.000 0.895 441 Q CB 1.286 30.041 28.738 0.029 0.000 1.230 441 Q HN 0.887 nan 8.270 nan 0.000 0.450 442 G N 1.473 110.281 108.800 0.015 0.000 2.450 442 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.220 442 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.220 442 G C 0.979 175.780 174.900 -0.165 0.000 1.130 442 G CA 0.782 45.739 45.100 -0.238 0.000 0.760 442 G HN 0.522 nan 8.290 nan 0.000 0.557 443 E N 0.655 120.813 120.200 -0.070 0.000 2.072 443 E HA -0.023 4.326 4.350 -0.001 0.000 0.191 443 E C 2.447 178.996 176.600 -0.085 0.000 0.985 443 E CA 1.114 57.483 56.400 -0.053 0.000 0.801 443 E CB -0.152 29.538 29.700 -0.016 0.000 0.750 443 E HN 0.603 nan 8.360 nan 0.000 0.452 444 E N -0.279 119.864 120.200 -0.096 0.000 2.072 444 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 444 E C 1.829 178.323 176.600 -0.177 0.000 0.985 444 E CA 0.731 57.066 56.400 -0.107 0.000 0.801 444 E CB -0.244 29.404 29.700 -0.087 0.000 0.750 444 E HN 0.212 nan 8.360 nan 0.000 0.452 445 F N 2.219 121.902 119.950 -0.445 0.000 2.065 445 F HA -0.276 4.250 4.527 -0.001 0.000 0.298 445 F C 2.277 177.841 175.800 -0.393 0.000 1.112 445 F CA 1.846 59.492 58.000 -0.590 0.000 1.212 445 F CB -0.650 37.622 39.000 -1.214 0.000 0.975 445 F HN -0.079 nan 8.300 nan 0.000 0.476 446 V N -1.454 118.133 119.914 -0.545 0.000 2.407 446 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 446 V C 2.449 178.368 176.094 -0.291 0.000 1.055 446 V CA 1.737 63.752 62.300 -0.475 0.000 1.049 446 V CB -2.015 29.708 31.823 -0.168 0.000 0.662 446 V HN 0.559 nan 8.190 nan 0.000 0.455 447 C N 0.329 119.507 119.300 -0.204 0.000 2.436 447 C HA -0.044 4.415 4.460 -0.001 0.000 0.277 447 C C 2.789 177.701 174.990 -0.130 0.000 1.241 447 C CA 1.405 60.352 59.018 -0.118 0.000 1.721 447 C CB -1.259 26.435 27.740 -0.076 0.000 2.043 447 C HN 0.614 nan 8.230 nan 0.000 0.472 448 L N 0.504 121.618 121.223 -0.183 0.000 2.042 448 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 448 L C 2.708 179.486 176.870 -0.154 0.000 1.076 448 L CA 1.586 56.344 54.840 -0.136 0.000 0.749 448 L CB -0.739 41.250 42.059 -0.116 0.000 0.893 448 L HN 0.414 nan 8.230 nan 0.000 0.432 449 K N -0.275 119.931 120.400 -0.323 0.000 2.097 449 K HA -0.135 4.184 4.320 -0.001 0.000 0.206 449 K C 2.254 178.882 176.600 0.046 0.000 1.049 449 K CA 1.512 57.646 56.287 -0.255 0.000 0.933 449 K CB 0.081 32.231 32.500 -0.583 0.000 0.717 449 K HN 0.187 nan 8.250 nan 0.000 0.442 450 S N 1.080 116.821 115.700 0.069 0.000 2.383 450 S HA -0.068 4.401 4.470 -0.001 0.000 0.227 450 S C 1.861 176.480 174.600 0.032 0.000 1.026 450 S CA 0.885 59.140 58.200 0.093 0.000 0.981 450 S CB -0.124 63.084 63.200 0.013 0.000 0.818 450 S HN 0.250 nan 8.310 nan 0.000 0.472 451 I N 1.306 121.880 120.570 0.007 0.000 2.226 451 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 451 I C 2.031 178.164 176.117 0.025 0.000 1.100 451 I CA 1.184 62.490 61.300 0.011 0.000 1.374 451 I CB -0.369 37.638 38.000 0.011 0.000 1.057 451 I HN 0.255 nan 8.210 nan 0.000 0.413 452 I N 0.191 120.780 120.570 0.032 0.000 2.163 452 I HA -0.325 3.844 4.170 -0.001 0.000 0.243 452 I C 2.554 178.705 176.117 0.056 0.000 1.085 452 I CA 1.283 62.606 61.300 0.039 0.000 1.347 452 I CB -0.322 37.694 38.000 0.026 0.000 1.044 452 I HN 0.252 nan 8.210 nan 0.000 0.408 453 L N 0.769 122.050 121.223 0.097 0.000 2.012 453 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 453 L C 2.234 179.155 176.870 0.084 0.000 1.073 453 L CA 1.968 56.869 54.840 0.101 0.000 0.748 453 L CB -0.457 41.635 42.059 0.055 0.000 0.891 453 L HN 0.143 nan 8.230 nan 0.000 0.431 454 L N -0.819 120.435 121.223 0.051 0.000 2.179 454 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 454 L C 2.390 179.219 176.870 -0.067 0.000 1.096 454 L CA 1.322 56.181 54.840 0.031 0.000 0.779 454 L CB -0.681 41.380 42.059 0.002 0.000 0.922 454 L HN 0.485 nan 8.230 nan 0.000 0.443 455 N N -0.376 118.287 118.700 -0.063 0.000 2.290 455 N HA -0.118 4.621 4.740 -0.001 0.000 0.179 455 N C 1.873 177.298 175.510 -0.141 0.000 1.016 455 N CA 0.903 53.876 53.050 -0.128 0.000 0.871 455 N CB 0.286 38.774 38.487 0.003 0.000 0.987 455 N HN 0.136 nan 8.380 nan 0.000 0.431 456 S N -0.111 115.569 115.700 -0.034 0.000 2.368 456 S HA -0.144 4.325 4.470 -0.001 0.000 0.226 456 S C 1.669 176.249 174.600 -0.034 0.000 1.044 456 S CA 1.665 59.865 58.200 -0.000 0.000 1.062 456 S CB -0.601 62.602 63.200 0.005 0.000 0.931 456 S HN 0.605 nan 8.310 nan 0.000 0.440 457 G N -0.240 108.507 108.800 -0.089 0.000 3.189 457 G HA2 0.189 4.148 3.960 -0.001 0.000 0.225 457 G HA3 0.189 4.148 3.960 -0.001 0.000 0.225 457 G C 1.045 175.745 174.900 -0.333 0.000 1.159 457 G CA 0.004 45.058 45.100 -0.078 0.000 0.763 457 G HN 0.372 nan 8.290 nan 0.000 0.549 458 V N 0.095 119.650 119.914 -0.598 0.000 2.548 458 V HA -0.050 4.069 4.120 -0.001 0.000 0.249 458 V C 1.811 177.480 176.094 -0.709 0.000 1.055 458 V CA 1.148 62.850 62.300 -0.996 0.000 1.065 458 V CB -0.408 30.925 31.823 -0.817 0.000 0.681 458 V HN 0.492 nan 8.190 nan 0.000 0.462 459 Y N -0.142 120.047 120.300 -0.185 0.000 2.477 459 Y HA 0.232 4.781 4.550 -0.001 0.000 0.303 459 Y C 1.681 177.564 175.900 -0.029 0.000 1.202 459 Y CA 0.861 58.923 58.100 -0.064 0.000 1.282 459 Y CB -0.176 38.277 38.460 -0.011 0.000 1.071 459 Y HN 0.259 nan 8.280 nan 0.000 0.510 460 T N -0.519 114.059 114.554 0.039 0.000 3.714 460 T HA 0.244 4.593 4.350 -0.001 0.000 0.309 460 T C -0.088 174.657 174.700 0.074 0.000 0.958 460 T CA -0.312 61.867 62.100 0.132 0.000 1.010 460 T CB -0.775 68.231 68.868 0.230 0.000 1.202 460 T HN -0.153 nan 8.240 nan 0.000 0.476 465 T N 0.050 114.602 114.554 -0.004 0.000 2.847 465 T HA 0.600 4.949 4.350 -0.001 0.000 0.279 465 T C 1.604 176.292 174.700 -0.020 0.000 0.984 465 T CA -0.769 61.317 62.100 -0.023 0.000 0.988 465 T CB 0.632 69.468 68.868 -0.054 0.000 1.040 465 T HN 0.168 nan 8.240 nan 0.000 0.528 466 L N -0.042 121.165 121.223 -0.026 0.000 2.056 466 L HA 0.004 4.343 4.340 -0.001 0.000 0.207 466 L C 2.812 179.661 176.870 -0.035 0.000 1.078 466 L CA 1.254 56.081 54.840 -0.022 0.000 0.749 466 L CB -0.660 41.385 42.059 -0.023 0.000 0.901 466 L HN 0.656 nan 8.230 nan 0.000 0.433 467 K N 0.934 121.298 120.400 -0.061 0.000 2.103 467 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 467 K C 2.310 178.852 176.600 -0.097 0.000 1.048 467 K CA 1.899 58.133 56.287 -0.089 0.000 0.930 467 K CB -0.405 32.021 32.500 -0.123 0.000 0.716 467 K HN 0.364 nan 8.250 nan 0.000 0.444 468 S N 0.277 115.926 115.700 -0.086 0.000 2.382 468 S HA -0.140 4.329 4.470 -0.001 0.000 0.228 468 S C 2.065 176.678 174.600 0.021 0.000 1.027 468 S CA 1.215 59.380 58.200 -0.059 0.000 0.991 468 S CB -0.685 62.513 63.200 -0.004 0.000 0.823 468 S HN 0.323 nan 8.310 nan 0.000 0.469 469 L N 1.222 122.460 121.223 0.025 0.000 1.990 469 L HA -0.137 4.202 4.340 -0.001 0.000 0.213 469 L C 3.182 180.084 176.870 0.053 0.000 1.072 469 L CA 1.810 56.680 54.840 0.051 0.000 0.755 469 L CB -0.699 41.381 42.059 0.035 0.000 0.889 469 L HN 0.342 nan 8.230 nan 0.000 0.432 470 E N -0.071 120.140 120.200 0.018 0.000 2.051 470 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 470 E C 2.094 178.716 176.600 0.036 0.000 0.991 470 E CA 0.973 57.384 56.400 0.018 0.000 0.799 470 E CB -0.220 29.467 29.700 -0.021 0.000 0.748 470 E HN 0.465 nan 8.360 nan 0.000 0.449 471 E N 1.147 121.346 120.200 -0.002 0.000 2.038 471 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 471 E C 2.059 178.731 176.600 0.121 0.000 1.000 471 E CA 1.017 57.423 56.400 0.010 0.000 0.803 471 E CB -0.256 29.354 29.700 -0.150 0.000 0.750 471 E HN 0.280 nan 8.360 nan 0.000 0.448 472 K N 0.568 121.055 120.400 0.144 0.000 2.103 472 K HA -0.190 4.130 4.320 -0.001 0.000 0.207 472 K C 1.993 178.622 176.600 0.048 0.000 1.048 472 K CA 1.499 57.841 56.287 0.091 0.000 0.930 472 K CB -0.198 32.400 32.500 0.163 0.000 0.716 472 K HN 0.063 nan 8.250 nan 0.000 0.444 473 D N 0.242 120.720 120.400 0.130 0.000 2.117 473 D HA -0.197 4.442 4.640 -0.001 0.000 0.197 473 D C 1.920 178.289 176.300 0.115 0.000 0.987 473 D CA 1.301 55.390 54.000 0.148 0.000 0.829 473 D CB 0.045 40.914 40.800 0.115 0.000 0.961 473 D HN 0.251 nan 8.370 nan 0.000 0.460 474 H N 0.052 119.131 119.070 0.014 0.000 2.293 474 H HA -0.050 4.505 4.556 -0.001 0.000 0.300 474 H C 2.113 177.431 175.328 -0.016 0.000 1.082 474 H CA 2.006 58.053 56.048 -0.002 0.000 1.308 474 H CB -0.487 29.263 29.762 -0.020 0.000 1.375 474 H HN 0.197 nan 8.280 nan 0.000 0.495 475 I N 0.099 120.587 120.570 -0.137 0.000 2.151 475 I HA -0.375 3.795 4.170 -0.001 0.000 0.243 475 I C 2.341 178.310 176.117 -0.247 0.000 1.080 475 I CA 1.670 62.826 61.300 -0.240 0.000 1.339 475 I CB -0.460 37.401 38.000 -0.233 0.000 1.039 475 I HN 0.475 nan 8.210 nan 0.000 0.409 476 H N 0.829 119.866 119.070 -0.055 0.000 2.387 476 H HA -0.060 4.495 4.556 -0.001 0.000 0.299 476 H C 2.418 177.712 175.328 -0.057 0.000 1.090 476 H CA 1.154 57.176 56.048 -0.043 0.000 1.332 476 H CB -0.237 29.520 29.762 -0.009 0.000 1.386 476 H HN 0.354 nan 8.280 nan 0.000 0.516 477 R N 0.111 120.625 120.500 0.024 0.000 2.075 477 R HA -0.069 4.271 4.340 -0.001 0.000 0.232 477 R C 2.457 178.716 176.300 -0.069 0.000 1.126 477 R CA 1.129 57.218 56.100 -0.017 0.000 0.963 477 R CB -0.343 29.941 30.300 -0.026 0.000 0.858 477 R HN 0.091 nan 8.270 nan 0.000 0.435 478 V N 1.828 121.641 119.914 -0.169 0.000 2.295 478 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 478 V C 2.419 178.468 176.094 -0.075 0.000 1.049 478 V CA 1.643 63.848 62.300 -0.157 0.000 1.024 478 V CB -0.482 31.190 31.823 -0.253 0.000 0.648 478 V HN 0.270 nan 8.190 nan 0.000 0.447 479 L N -0.149 121.043 121.223 -0.051 0.000 2.042 479 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 479 L C 2.410 179.286 176.870 0.011 0.000 1.076 479 L CA 1.715 56.553 54.840 -0.004 0.000 0.749 479 L CB -0.757 41.327 42.059 0.041 0.000 0.893 479 L HN 0.350 nan 8.230 nan 0.000 0.432 480 D N -0.191 120.219 120.400 0.017 0.000 2.149 480 D HA -0.202 4.437 4.640 -0.001 0.000 0.198 480 D C 2.148 178.450 176.300 0.004 0.000 0.990 480 D CA 1.140 55.150 54.000 0.016 0.000 0.839 480 D CB 0.016 40.827 40.800 0.017 0.000 0.948 480 D HN 0.117 nan 8.370 nan 0.000 0.460 481 K N 0.416 120.809 120.400 -0.011 0.000 2.057 481 K HA 0.002 4.321 4.320 -0.001 0.000 0.206 481 K C 2.099 178.691 176.600 -0.013 0.000 1.050 481 K CA 0.612 56.889 56.287 -0.017 0.000 0.935 481 K CB -0.180 32.302 32.500 -0.030 0.000 0.715 481 K HN 0.103 nan 8.250 nan 0.000 0.439 482 I N 0.146 120.708 120.570 -0.013 0.000 2.394 482 I HA -0.260 3.909 4.170 -0.001 0.000 0.251 482 I C 1.822 177.943 176.117 0.006 0.000 1.136 482 I CA 1.252 62.547 61.300 -0.008 0.000 1.425 482 I CB -0.399 37.593 38.000 -0.014 0.000 1.079 482 I HN 0.207 nan 8.210 nan 0.000 0.425 483 T N 0.246 114.808 114.554 0.013 0.000 2.708 483 T HA -0.161 4.188 4.350 -0.001 0.000 0.266 483 T C 1.489 176.207 174.700 0.031 0.000 1.037 483 T CA 1.515 63.630 62.100 0.024 0.000 1.146 483 T CB -0.294 68.591 68.868 0.028 0.000 0.865 483 T HN 0.333 nan 8.240 nan 0.000 0.435 484 D N 1.049 121.463 120.400 0.024 0.000 2.149 484 D HA -0.074 4.565 4.640 -0.001 0.000 0.198 484 D C 2.247 178.579 176.300 0.053 0.000 0.990 484 D CA 1.202 55.221 54.000 0.032 0.000 0.839 484 D CB -0.611 40.194 40.800 0.009 0.000 0.948 484 D HN 0.342 nan 8.370 nan 0.000 0.460 485 T N 1.301 115.876 114.554 0.036 0.000 2.777 485 T HA -0.059 4.290 4.350 -0.001 0.000 0.266 485 T C 2.268 177.025 174.700 0.095 0.000 1.040 485 T CA 0.434 62.571 62.100 0.061 0.000 1.141 485 T CB -0.274 68.608 68.868 0.022 0.000 0.868 485 T HN 0.111 nan 8.240 nan 0.000 0.444 486 L N 0.484 121.738 121.223 0.051 0.000 2.017 486 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 486 L C 2.485 179.382 176.870 0.045 0.000 1.073 486 L CA 0.949 55.811 54.840 0.036 0.000 0.745 486 L CB -0.468 41.604 42.059 0.022 0.000 0.894 486 L HN 0.240 nan 8.230 nan 0.000 0.432 487 I N -0.698 119.907 120.570 0.059 0.000 2.226 487 I HA -0.347 3.823 4.170 -0.001 0.000 0.245 487 I C 2.525 178.682 176.117 0.067 0.000 1.100 487 I CA 1.601 62.935 61.300 0.056 0.000 1.374 487 I CB -1.420 36.618 38.000 0.062 0.000 1.057 487 I HN 0.465 nan 8.210 nan 0.000 0.413 488 H N 1.412 120.482 119.070 0.002 0.000 2.319 488 H HA -0.161 4.394 4.556 -0.001 0.000 0.299 488 H C 2.377 177.704 175.328 -0.002 0.000 1.092 488 H CA 1.646 57.694 56.048 -0.000 0.000 1.302 488 H CB 0.036 29.797 29.762 -0.001 0.000 1.373 488 H HN 0.235 nan 8.280 nan 0.000 0.497 489 L N 0.141 121.324 121.223 -0.067 0.000 2.042 489 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 489 L C 3.014 179.817 176.870 -0.112 0.000 1.076 489 L CA 1.290 56.058 54.840 -0.119 0.000 0.749 489 L CB -0.330 41.717 42.059 -0.021 0.000 0.893 489 L HN 0.327 nan 8.230 nan 0.000 0.432 490 M N -0.983 118.579 119.600 -0.063 0.000 2.229 490 M HA -0.144 4.335 4.480 -0.001 0.000 0.264 490 M C 2.465 178.725 176.300 -0.068 0.000 1.063 490 M CA 1.592 56.862 55.300 -0.050 0.000 1.114 490 M CB -0.406 32.181 32.600 -0.023 0.000 1.387 490 M HN 0.316 nan 8.290 nan 0.000 0.420 491 A N 0.640 123.409 122.820 -0.086 0.000 1.855 491 A HA -0.145 4.174 4.320 -0.001 0.000 0.215 491 A C 2.097 179.616 177.584 -0.108 0.000 1.191 491 A CA 1.530 53.518 52.037 -0.082 0.000 0.613 491 A CB -0.501 18.462 19.000 -0.063 0.000 0.829 491 A HN 0.373 nan 8.150 nan 0.000 0.442 492 K N -0.279 120.009 120.400 -0.187 0.000 2.280 492 K HA -0.032 4.287 4.320 -0.001 0.000 0.202 492 K C 1.898 178.438 176.600 -0.100 0.000 1.047 492 K CA 0.851 57.039 56.287 -0.165 0.000 0.942 492 K CB -0.236 32.112 32.500 -0.253 0.000 0.739 492 K HN 0.460 nan 8.250 nan 0.000 0.457 493 A N 0.280 123.047 122.820 -0.089 0.000 2.167 493 A HA 0.106 4.425 4.320 -0.001 0.000 0.214 493 A C 1.411 178.969 177.584 -0.044 0.000 1.151 493 A CA 1.058 53.062 52.037 -0.056 0.000 0.735 493 A CB -0.204 18.767 19.000 -0.047 0.000 0.802 493 A HN 0.408 nan 8.150 nan 0.000 0.467 494 G N -1.490 107.282 108.800 -0.048 0.000 2.144 494 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.218 494 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.218 494 G C 0.008 174.887 174.900 -0.036 0.000 0.988 494 G CA 0.079 45.156 45.100 -0.037 0.000 0.659 494 G HN 0.401 nan 8.290 nan 0.000 0.522 495 L N 1.978 123.176 121.223 -0.041 0.000 2.371 495 L HA 0.491 4.830 4.340 -0.001 0.000 0.272 495 L C 1.634 178.474 176.870 -0.050 0.000 1.124 495 L CA -0.071 54.742 54.840 -0.044 0.000 0.816 495 L CB 0.816 42.848 42.059 -0.045 0.000 1.129 495 L HN 0.407 nan 8.230 nan 0.000 0.448 496 T N -0.780 113.740 114.554 -0.058 0.000 2.813 496 T HA 0.192 4.541 4.350 -0.001 0.000 0.297 496 T C 1.377 176.022 174.700 -0.091 0.000 1.036 496 T CA -0.619 61.444 62.100 -0.063 0.000 1.044 496 T CB 0.868 69.699 68.868 -0.062 0.000 0.993 496 T HN 0.483 nan 8.240 nan 0.000 0.535 497 L N 0.466 121.640 121.223 -0.082 0.000 2.043 497 L HA -0.184 4.156 4.340 -0.001 0.000 0.212 497 L C 3.247 179.960 176.870 -0.261 0.000 1.075 497 L CA 1.996 56.779 54.840 -0.096 0.000 0.752 497 L CB -0.620 41.418 42.059 -0.036 0.000 0.891 497 L HN 0.872 nan 8.230 nan 0.000 0.432 498 Q N -0.256 119.355 119.800 -0.314 0.000 2.084 498 Q HA -0.260 4.079 4.340 -0.001 0.000 0.202 498 Q C 2.211 177.831 176.000 -0.634 0.000 0.978 498 Q CA 1.646 57.061 55.803 -0.646 0.000 0.844 498 Q CB 0.011 28.599 28.738 -0.248 0.000 0.898 498 Q HN 0.556 nan 8.270 nan 0.000 0.426 499 Q N -0.173 119.457 119.800 -0.284 0.000 2.124 499 Q HA -0.211 4.129 4.340 -0.001 0.000 0.202 499 Q C 2.180 178.095 176.000 -0.142 0.000 0.977 499 Q CA 1.535 57.240 55.803 -0.163 0.000 0.850 499 Q CB -0.020 28.663 28.738 -0.091 0.000 0.901 499 Q HN 0.507 nan 8.270 nan 0.000 0.429 500 Q N -0.015 119.694 119.800 -0.152 0.000 2.030 500 Q HA -0.219 4.120 4.340 -0.001 0.000 0.204 500 Q C 2.140 178.142 176.000 0.003 0.000 0.986 500 Q CA 1.842 57.606 55.803 -0.065 0.000 0.843 500 Q CB -0.379 28.332 28.738 -0.045 0.000 0.904 500 Q HN 0.738 nan 8.270 nan 0.000 0.420 501 H N -0.662 118.415 119.070 0.011 0.000 2.462 501 H HA -0.008 4.547 4.556 -0.001 0.000 0.292 501 H C 1.663 176.999 175.328 0.014 0.000 1.049 501 H CA 0.672 56.728 56.048 0.013 0.000 1.334 501 H CB 0.050 29.819 29.762 0.011 0.000 1.404 501 H HN 0.301 nan 8.280 nan 0.000 0.544 502 Q N 0.778 120.744 119.800 0.275 0.000 2.083 502 Q HA -0.072 4.268 4.340 -0.001 0.000 0.198 502 Q C 2.529 178.594 176.000 0.107 0.000 0.969 502 Q CA 0.895 56.829 55.803 0.219 0.000 0.838 502 Q CB 0.057 28.861 28.738 0.110 0.000 0.900 502 Q HN 0.438 nan 8.270 nan 0.000 0.436 503 R N 0.542 121.081 120.500 0.064 0.000 2.073 503 R HA -0.136 4.203 4.340 -0.001 0.000 0.229 503 R C 2.252 178.591 176.300 0.065 0.000 1.120 503 R CA 0.720 56.852 56.100 0.053 0.000 0.967 503 R CB -0.175 30.142 30.300 0.029 0.000 0.862 503 R HN 0.187 nan 8.270 nan 0.000 0.436 504 L N 0.802 122.067 121.223 0.071 0.000 2.012 504 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 504 L C 2.215 179.127 176.870 0.071 0.000 1.073 504 L CA 2.288 57.169 54.840 0.068 0.000 0.748 504 L CB -0.714 41.390 42.059 0.075 0.000 0.891 504 L HN 0.240 nan 8.230 nan 0.000 0.431 505 A N -1.244 121.623 122.820 0.078 0.000 1.898 505 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 505 A C 2.177 179.800 177.584 0.064 0.000 1.181 505 A CA 1.662 53.736 52.037 0.062 0.000 0.620 505 A CB -0.588 18.445 19.000 0.054 0.000 0.819 505 A HN 0.654 nan 8.150 nan 0.000 0.442 506 Q N -0.317 119.526 119.800 0.071 0.000 2.061 506 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 506 Q C 2.077 178.137 176.000 0.101 0.000 0.984 506 Q CA 1.691 57.539 55.803 0.075 0.000 0.846 506 Q CB -0.382 28.401 28.738 0.075 0.000 0.902 506 Q HN 0.686 nan 8.270 nan 0.000 0.421 507 L N 0.079 121.367 121.223 0.109 0.000 2.056 507 L HA -0.181 4.159 4.340 -0.001 0.000 0.207 507 L C 2.266 179.214 176.870 0.130 0.000 1.078 507 L CA 0.889 55.814 54.840 0.141 0.000 0.749 507 L CB -0.400 41.717 42.059 0.097 0.000 0.901 507 L HN 0.266 nan 8.230 nan 0.000 0.433 508 L N -0.581 120.697 121.223 0.092 0.000 2.141 508 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 508 L C 2.456 179.375 176.870 0.081 0.000 1.094 508 L CA 0.899 55.788 54.840 0.082 0.000 0.763 508 L CB -0.398 41.700 42.059 0.065 0.000 0.908 508 L HN 0.295 nan 8.230 nan 0.000 0.437 509 L N -0.313 120.953 121.223 0.072 0.000 2.201 509 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 509 L C 2.406 179.319 176.870 0.071 0.000 1.105 509 L CA 1.096 55.970 54.840 0.057 0.000 0.775 509 L CB -0.271 41.810 42.059 0.037 0.000 0.913 509 L HN 0.266 nan 8.230 nan 0.000 0.440 510 I N -0.346 120.283 120.570 0.099 0.000 2.493 510 I HA -0.276 3.894 4.170 -0.001 0.000 0.254 510 I C 2.275 178.468 176.117 0.126 0.000 1.160 510 I CA 0.926 62.291 61.300 0.108 0.000 1.445 510 I CB -0.113 37.976 38.000 0.150 0.000 1.086 510 I HN 0.252 nan 8.210 nan 0.000 0.433 511 L N -0.271 121.025 121.223 0.122 0.000 2.191 511 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 511 L C 2.560 179.479 176.870 0.081 0.000 1.103 511 L CA 0.972 55.872 54.840 0.101 0.000 0.769 511 L CB -0.569 41.545 42.059 0.091 0.000 0.908 511 L HN 0.196 nan 8.230 nan 0.000 0.438 512 S N -1.706 114.044 115.700 0.084 0.000 2.383 512 S HA -0.191 4.278 4.470 -0.001 0.000 0.227 512 S C 1.925 176.589 174.600 0.107 0.000 1.026 512 S CA 0.743 58.988 58.200 0.075 0.000 0.981 512 S CB -0.313 62.919 63.200 0.054 0.000 0.818 512 S HN 0.509 nan 8.310 nan 0.000 0.472 513 H N 0.441 119.520 119.070 0.013 0.000 2.428 513 H HA 0.107 4.662 4.556 -0.001 0.000 0.296 513 H C 1.945 177.299 175.328 0.043 0.000 1.062 513 H CA 1.034 57.096 56.048 0.023 0.000 1.350 513 H CB -0.023 29.725 29.762 -0.025 0.000 1.403 513 H HN 0.348 nan 8.280 nan 0.000 0.533 514 I N 0.500 121.053 120.570 -0.027 0.000 2.252 514 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 514 I C 2.796 178.854 176.117 -0.098 0.000 1.102 514 I CA 0.868 62.112 61.300 -0.092 0.000 1.385 514 I CB -0.155 37.839 38.000 -0.011 0.000 1.064 514 I HN 0.113 nan 8.210 nan 0.000 0.414 515 R N 0.720 121.200 120.500 -0.034 0.000 2.091 515 R HA -0.263 4.077 4.340 -0.001 0.000 0.238 515 R C 2.325 178.596 176.300 -0.048 0.000 1.136 515 R CA 1.957 58.036 56.100 -0.034 0.000 0.959 515 R CB -0.895 29.415 30.300 0.016 0.000 0.856 515 R HN 0.404 nan 8.270 nan 0.000 0.437 516 H N -0.175 118.820 119.070 -0.124 0.000 2.319 516 H HA -0.049 4.506 4.556 -0.001 0.000 0.299 516 H C 1.844 177.062 175.328 -0.185 0.000 1.092 516 H CA 2.677 58.646 56.048 -0.131 0.000 1.302 516 H CB -0.166 29.532 29.762 -0.106 0.000 1.373 516 H HN 0.204 nan 8.280 nan 0.000 0.497 517 M N -0.937 118.474 119.600 -0.315 0.000 2.159 517 M HA -0.187 4.292 4.480 -0.001 0.000 0.263 517 M C 2.640 178.769 176.300 -0.284 0.000 1.063 517 M CA 1.703 56.797 55.300 -0.343 0.000 1.110 517 M CB -0.307 32.098 32.600 -0.324 0.000 1.374 517 M HN 0.317 nan 8.290 nan 0.000 0.411 518 S N 0.717 116.266 115.700 -0.253 0.000 2.368 518 S HA -0.146 4.324 4.470 -0.001 0.000 0.225 518 S C 1.659 176.096 174.600 -0.273 0.000 1.030 518 S CA 1.500 59.535 58.200 -0.275 0.000 0.999 518 S CB -0.286 62.751 63.200 -0.272 0.000 0.844 518 S HN 0.440 nan 8.310 nan 0.000 0.459 519 N N 1.491 120.045 118.700 -0.243 0.000 2.069 519 N HA -0.055 4.684 4.740 -0.001 0.000 0.191 519 N C 1.708 177.078 175.510 -0.234 0.000 1.031 519 N CA 1.085 54.004 53.050 -0.219 0.000 0.852 519 N CB -0.338 38.049 38.487 -0.167 0.000 1.018 519 N HN 0.387 nan 8.380 nan 0.000 0.423 520 K N 0.467 120.694 120.400 -0.288 0.000 2.097 520 K HA 0.013 4.332 4.320 -0.001 0.000 0.205 520 K C 2.034 178.552 176.600 -0.137 0.000 1.050 520 K CA 0.840 56.993 56.287 -0.224 0.000 0.938 520 K CB -0.755 31.571 32.500 -0.290 0.000 0.718 520 K HN 0.256 nan 8.250 nan 0.000 0.442 521 G N 1.217 109.917 108.800 -0.167 0.000 2.422 521 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 521 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 521 G C 1.532 176.379 174.900 -0.088 0.000 1.146 521 G CA 0.501 45.538 45.100 -0.105 0.000 0.769 521 G HN 0.111 nan 8.290 nan 0.000 0.547 522 M N 0.491 119.957 119.600 -0.223 0.000 2.132 522 M HA 0.032 4.511 4.480 -0.001 0.000 0.263 522 M C 2.340 178.435 176.300 -0.342 0.000 1.065 522 M CA 0.957 56.014 55.300 -0.406 0.000 1.122 522 M CB -1.105 31.163 32.600 -0.554 0.000 1.365 522 M HN 0.353 nan 8.290 nan 0.000 0.411 523 E N -0.765 119.328 120.200 -0.178 0.000 2.118 523 E HA -0.238 4.112 4.350 -0.001 0.000 0.195 523 E C 2.094 178.719 176.600 0.040 0.000 0.992 523 E CA 1.030 57.397 56.400 -0.054 0.000 0.804 523 E CB -0.306 29.373 29.700 -0.034 0.000 0.741 523 E HN 0.556 nan 8.360 nan 0.000 0.458 524 H N 0.428 119.476 119.070 -0.036 0.000 2.395 524 H HA -0.074 4.481 4.556 -0.001 0.000 0.299 524 H C 2.204 177.566 175.328 0.057 0.000 1.070 524 H CA 0.894 56.948 56.048 0.009 0.000 1.356 524 H CB 0.202 29.965 29.762 0.001 0.000 1.401 524 H HN 0.126 nan 8.280 nan 0.000 0.524 525 L N 0.474 121.781 121.223 0.141 0.000 2.044 525 L HA -0.148 4.191 4.340 -0.001 0.000 0.205 525 L C 1.838 178.877 176.870 0.282 0.000 1.075 525 L CA 1.381 56.338 54.840 0.194 0.000 0.747 525 L CB -0.972 41.249 42.059 0.270 0.000 0.903 525 L HN 0.173 nan 8.230 nan 0.000 0.435 526 Y N -1.360 118.962 120.300 0.037 0.000 2.571 526 Y HA 0.055 4.604 4.550 -0.001 0.000 0.294 526 Y C 2.732 178.628 175.900 -0.008 0.000 1.141 526 Y CA 0.639 58.754 58.100 0.025 0.000 1.308 526 Y CB -1.031 37.453 38.460 0.040 0.000 1.002 526 Y HN 0.255 nan 8.280 nan 0.000 0.551 527 S N 0.136 115.905 115.700 0.114 0.000 2.650 527 S HA 0.181 4.651 4.470 -0.001 0.000 0.219 527 S C 0.438 175.024 174.600 -0.024 0.000 0.960 527 S CA -0.146 58.068 58.200 0.024 0.000 0.925 527 S CB -0.556 62.629 63.200 -0.025 0.000 0.775 527 S HN 0.404 nan 8.310 nan 0.000 0.525 528 M N 0.000 119.593 119.600 -0.012 0.000 2.572 528 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 528 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 528 M CB 0.000 32.554 32.600 -0.077 0.000 1.302 528 M HN 0.000 nan 8.290 nan 0.000 0.411