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 1ca9_1_A DATA FIRST_RESID 311 DATA SEQUENCE QDKIEALSSK VQQLERSIGL KDLAMADLEQ KVLEMEASTY DGVFIWKISD DATA SEQUENCE FARKRQEAVA GRIPAIFSPA FYTSRYGYKM CLRIYLNGDG TGRGTHLSLF DATA SEQUENCE FVVMKGPNDA LLRWPFNQKV TLMLLDQNNR EHVIDAFRPD VTSSSFQRPV DATA SEQUENCE NDMNIASGCP LFCPVSKMEA KNSYVRDDAI FIKAIVDLTG 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 311 Q HA 0.000 nan 4.340 nan 0.000 0.214 311 Q C 0.000 176.000 176.000 0.000 0.000 1.003 311 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 311 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 312 D N 0.542 120.942 120.400 0.000 0.000 2.213 312 D HA 0.195 4.838 4.640 0.005 0.000 0.205 312 D C 2.253 178.553 176.300 0.000 0.000 0.961 312 D CA 2.979 56.979 54.000 0.000 0.000 0.853 312 D CB -0.697 40.103 40.800 0.000 0.000 0.967 312 D HN 1.014 nan 8.370 nan 0.000 0.496 313 K N 0.091 120.491 120.400 0.000 0.000 2.189 313 K HA 0.030 4.354 4.320 0.005 0.000 0.207 313 K C 2.569 179.169 176.600 0.000 0.000 1.046 313 K CA 2.409 58.696 56.287 0.000 0.000 0.928 313 K CB -1.869 30.631 32.500 0.000 0.000 0.720 313 K HN 1.226 nan 8.250 nan 0.000 0.458 314 I N 0.724 121.294 120.570 0.000 0.000 2.315 314 I HA -0.071 4.102 4.170 0.005 0.000 0.248 314 I C 2.351 178.468 176.117 0.000 0.000 1.117 314 I CA 2.429 63.729 61.300 0.000 0.000 1.404 314 I CB -0.837 37.164 38.000 0.000 0.000 1.071 314 I HN 0.682 nan 8.210 nan 0.000 0.419 315 E N 0.403 120.603 120.200 0.000 0.000 2.112 315 E HA -0.017 4.336 4.350 0.005 0.000 0.190 315 E C 2.376 178.977 176.600 0.000 0.000 0.979 315 E CA 0.966 57.367 56.400 0.000 0.000 0.814 315 E CB -0.152 29.548 29.700 0.000 0.000 0.762 315 E HN 0.720 nan 8.360 nan 0.000 0.460 316 A N 0.455 123.276 122.820 0.000 0.000 2.194 316 A HA -0.147 4.176 4.320 0.005 0.000 0.220 316 A C 1.824 179.408 177.584 0.001 0.000 1.162 316 A CA 1.009 53.047 52.037 0.000 0.000 0.674 316 A CB -0.232 18.768 19.000 0.000 0.000 0.789 316 A HN 0.231 nan 8.150 nan 0.000 0.470 317 L N -2.940 118.284 121.223 0.001 0.000 2.515 317 L HA 0.058 4.401 4.340 0.005 0.000 0.202 317 L C 2.599 179.470 176.870 0.001 0.000 1.056 317 L CA 0.855 55.695 54.840 0.001 0.000 0.847 317 L CB -0.503 41.556 42.059 0.001 0.000 1.131 317 L HN 0.353 nan 8.230 nan 0.000 0.484 318 S N 0.284 115.984 115.700 0.001 0.000 2.402 318 S HA -0.209 4.265 4.470 0.005 0.000 0.233 318 S C 2.172 176.773 174.600 0.001 0.000 1.030 318 S CA 2.008 60.208 58.200 0.001 0.000 1.003 318 S CB -0.152 63.048 63.200 0.001 0.000 0.813 318 S HN 0.590 nan 8.310 nan 0.000 0.477 319 S N 1.329 117.030 115.700 0.001 0.000 2.338 319 S HA -0.015 4.458 4.470 0.005 0.000 0.218 319 S C 2.208 176.808 174.600 0.001 0.000 1.032 319 S CA 1.474 59.674 58.200 0.000 0.000 0.999 319 S CB -1.253 61.947 63.200 0.000 0.000 0.905 319 S HN 0.708 nan 8.310 nan 0.000 0.439 320 K N 1.587 121.987 120.400 0.001 0.000 2.032 320 K HA 0.094 4.417 4.320 0.005 0.000 0.209 320 K C 2.370 178.971 176.600 0.001 0.000 1.048 320 K CA 1.717 58.005 56.287 0.001 0.000 0.927 320 K CB -1.819 30.681 32.500 0.001 0.000 0.712 320 K HN 0.384 nan 8.250 nan 0.000 0.441 321 V N 1.036 120.951 119.914 0.001 0.000 2.688 321 V HA -0.262 3.861 4.120 0.005 0.000 0.256 321 V C 3.158 179.253 176.094 0.001 0.000 1.084 321 V CA 2.480 64.781 62.300 0.001 0.000 1.103 321 V CB -1.019 30.805 31.823 0.001 0.000 0.688 321 V HN 0.852 nan 8.190 nan 0.000 0.480 322 Q N -0.795 119.006 119.800 0.001 0.000 2.269 322 Q HA -0.072 4.271 4.340 0.005 0.000 0.201 322 Q C 2.137 178.137 176.000 0.001 0.000 0.946 322 Q CA 1.635 57.438 55.803 0.001 0.000 0.877 322 Q CB -0.746 27.992 28.738 0.001 0.000 0.963 322 Q HN 0.772 nan 8.270 nan 0.000 0.472 323 Q N -0.204 119.596 119.800 0.001 0.000 2.049 323 Q HA 0.245 4.588 4.340 0.005 0.000 0.198 323 Q C 2.698 178.699 176.000 0.001 0.000 0.971 323 Q CA 2.672 58.476 55.803 0.001 0.000 0.833 323 Q CB -1.600 27.138 28.738 0.001 0.000 0.896 323 Q HN 1.320 nan 8.270 nan 0.000 0.434 324 L N 0.646 121.870 121.223 0.001 0.000 1.990 324 L HA -0.026 4.318 4.340 0.005 0.000 0.213 324 L C 2.733 179.604 176.870 0.002 0.000 1.072 324 L CA 3.705 58.546 54.840 0.002 0.000 0.755 324 L CB -2.215 39.845 42.059 0.002 0.000 0.889 324 L HN 0.803 nan 8.230 nan 0.000 0.432 325 E N -0.072 120.129 120.200 0.002 0.000 2.110 325 E HA -0.199 4.154 4.350 0.005 0.000 0.193 325 E C 2.517 179.117 176.600 0.002 0.000 0.988 325 E CA 3.204 59.605 56.400 0.002 0.000 0.804 325 E CB -1.120 28.581 29.700 0.002 0.000 0.745 325 E HN 0.970 nan 8.360 nan 0.000 0.458 326 R N 0.202 120.703 120.500 0.001 0.000 2.075 326 R HA 0.128 4.471 4.340 0.005 0.000 0.232 326 R C 2.978 179.279 176.300 0.001 0.000 1.126 326 R CA 2.401 58.501 56.100 0.001 0.000 0.963 326 R CB -1.612 28.688 30.300 0.001 0.000 0.858 326 R HN 0.821 nan 8.270 nan 0.000 0.435 327 S N 0.862 116.563 115.700 0.001 0.000 2.343 327 S HA 0.134 4.607 4.470 0.005 0.000 0.219 327 S C 2.609 177.210 174.600 0.002 0.000 1.033 327 S CA 2.761 60.962 58.200 0.002 0.000 1.014 327 S CB -0.900 62.301 63.200 0.002 0.000 0.915 327 S HN 1.216 nan 8.310 nan 0.000 0.435 328 I N 1.398 121.969 120.570 0.002 0.000 2.399 328 I HA 0.099 4.272 4.170 0.005 0.000 0.254 328 I C 2.670 178.788 176.117 0.003 0.000 1.146 328 I CA 2.287 63.589 61.300 0.003 0.000 1.412 328 I CB -1.921 36.080 38.000 0.003 0.000 1.076 328 I HN 0.477 nan 8.210 nan 0.000 0.432 329 G N -0.779 108.022 108.800 0.002 0.000 2.395 329 G HA2 -0.079 3.884 3.960 0.005 0.000 0.214 329 G HA3 -0.079 3.884 3.960 0.005 0.000 0.214 329 G C 1.731 176.632 174.900 0.002 0.000 1.177 329 G CA 0.847 45.949 45.100 0.002 0.000 0.794 329 G HN 0.602 nan 8.290 nan 0.000 0.532 330 L N 0.761 121.985 121.223 0.002 0.000 2.265 330 L HA 0.024 4.367 4.340 0.005 0.000 0.215 330 L C 3.393 180.265 176.870 0.002 0.000 1.117 330 L CA 1.649 56.489 54.840 0.001 0.000 0.782 330 L CB -0.229 41.830 42.059 0.001 0.000 0.914 330 L HN 0.375 nan 8.230 nan 0.000 0.441 331 K N -0.459 119.942 120.400 0.003 0.000 1.973 331 K HA -0.231 4.092 4.320 0.005 0.000 0.210 331 K C 1.678 178.281 176.600 0.004 0.000 1.045 331 K CA 1.803 58.093 56.287 0.003 0.000 0.937 331 K CB -1.263 31.239 32.500 0.004 0.000 0.721 331 K HN 0.373 nan 8.250 nan 0.000 0.438 332 D N 0.758 121.161 120.400 0.004 0.000 2.239 332 D HA -0.152 4.491 4.640 0.005 0.000 0.202 332 D C 1.879 178.182 176.300 0.005 0.000 0.993 332 D CA 1.280 55.284 54.000 0.005 0.000 0.874 332 D CB -0.109 40.694 40.800 0.005 0.000 0.922 332 D HN 0.443 nan 8.370 nan 0.000 0.464 333 L N 0.568 121.793 121.223 0.004 0.000 2.027 333 L HA -0.133 4.210 4.340 0.005 0.000 0.206 333 L C 2.699 179.571 176.870 0.003 0.000 1.074 333 L CA 1.079 55.921 54.840 0.003 0.000 0.745 333 L CB -0.516 41.544 42.059 0.001 0.000 0.898 333 L HN -0.018 nan 8.230 nan 0.000 0.433 334 A N -0.112 122.710 122.820 0.003 0.000 1.883 334 A HA -0.312 4.011 4.320 0.005 0.000 0.217 334 A C 2.256 179.844 177.584 0.006 0.000 1.186 334 A CA 2.216 54.255 52.037 0.004 0.000 0.624 334 A CB -0.598 18.404 19.000 0.004 0.000 0.822 334 A HN 0.389 nan 8.150 nan 0.000 0.444 335 M N 0.371 119.975 119.600 0.006 0.000 2.144 335 M HA -0.137 4.346 4.480 0.005 0.000 0.260 335 M C 2.065 178.370 176.300 0.009 0.000 1.067 335 M CA 1.766 57.071 55.300 0.008 0.000 1.095 335 M CB -0.662 31.943 32.600 0.008 0.000 1.365 335 M HN 0.409 nan 8.290 nan 0.000 0.406 336 A N -0.058 122.767 122.820 0.008 0.000 1.858 336 A HA -0.101 4.222 4.320 0.005 0.000 0.216 336 A C 2.080 179.669 177.584 0.009 0.000 1.190 336 A CA 2.566 54.608 52.037 0.009 0.000 0.617 336 A CB -1.952 17.052 19.000 0.007 0.000 0.827 336 A HN 0.647 nan 8.150 nan 0.000 0.443 337 D N -0.600 119.804 120.400 0.006 0.000 2.218 337 D HA -0.002 4.641 4.640 0.005 0.000 0.204 337 D C 1.899 178.204 176.300 0.009 0.000 0.976 337 D CA 1.563 55.566 54.000 0.005 0.000 0.853 337 D CB -0.385 40.416 40.800 0.002 0.000 0.939 337 D HN 0.328 nan 8.370 nan 0.000 0.481 338 L N 0.345 121.574 121.223 0.010 0.000 2.072 338 L HA 0.033 4.376 4.340 0.005 0.000 0.205 338 L C 2.286 179.166 176.870 0.017 0.000 1.079 338 L CA 1.910 56.758 54.840 0.013 0.000 0.752 338 L CB -0.370 41.697 42.059 0.012 0.000 0.906 338 L HN 0.348 nan 8.230 nan 0.000 0.436 339 E N -0.982 119.228 120.200 0.017 0.000 2.204 339 E HA -0.243 4.110 4.350 0.005 0.000 0.194 339 E C 2.179 178.794 176.600 0.024 0.000 0.989 339 E CA 1.160 57.572 56.400 0.021 0.000 0.824 339 E CB -0.141 29.570 29.700 0.020 0.000 0.756 339 E HN 0.759 nan 8.360 nan 0.000 0.477 340 Q N 1.535 121.347 119.800 0.019 0.000 2.123 340 Q HA -0.125 4.218 4.340 0.005 0.000 0.199 340 Q C 1.913 177.925 176.000 0.021 0.000 0.966 340 Q CA 1.776 57.590 55.803 0.019 0.000 0.845 340 Q CB -0.439 28.305 28.738 0.010 0.000 0.907 340 Q HN 0.011 nan 8.270 nan 0.000 0.439 341 K N 0.075 120.487 120.400 0.020 0.000 2.026 341 K HA -0.056 4.268 4.320 0.005 0.000 0.208 341 K C 1.966 178.587 176.600 0.035 0.000 1.048 341 K CA 1.608 57.909 56.287 0.025 0.000 0.929 341 K CB -0.651 31.862 32.500 0.022 0.000 0.713 341 K HN 0.305 nan 8.250 nan 0.000 0.439 342 V N 0.837 120.772 119.914 0.034 0.000 2.392 342 V HA -0.225 3.898 4.120 0.005 0.000 0.249 342 V C 2.143 178.267 176.094 0.049 0.000 1.059 342 V CA 1.429 63.754 62.300 0.040 0.000 1.051 342 V CB -0.471 31.373 31.823 0.034 0.000 0.658 342 V HN 0.215 nan 8.190 nan 0.000 0.455 343 L N 0.587 121.838 121.223 0.047 0.000 2.093 343 L HA -0.083 4.260 4.340 0.005 0.000 0.208 343 L C 2.855 179.764 176.870 0.065 0.000 1.085 343 L CA 2.348 57.222 54.840 0.055 0.000 0.755 343 L CB -1.412 40.678 42.059 0.050 0.000 0.904 343 L HN 0.520 nan 8.230 nan 0.000 0.435 344 E N -0.722 119.511 120.200 0.055 0.000 2.077 344 E HA -0.223 4.131 4.350 0.005 0.000 0.193 344 E C 2.098 178.749 176.600 0.085 0.000 0.989 344 E CA 1.801 58.234 56.400 0.056 0.000 0.800 344 E CB -0.725 28.996 29.700 0.035 0.000 0.746 344 E HN 0.535 nan 8.360 nan 0.000 0.452 345 M N -0.260 119.391 119.600 0.085 0.000 2.159 345 M HA -0.078 4.406 4.480 0.005 0.000 0.263 345 M C 2.486 178.857 176.300 0.118 0.000 1.063 345 M CA 1.884 57.248 55.300 0.107 0.000 1.110 345 M CB -0.087 32.565 32.600 0.087 0.000 1.374 345 M HN 0.495 nan 8.290 nan 0.000 0.411 346 E N 0.506 120.766 120.200 0.099 0.000 2.204 346 E HA -0.179 4.174 4.350 0.005 0.000 0.195 346 E C 1.689 178.362 176.600 0.122 0.000 0.990 346 E CA 1.313 57.772 56.400 0.099 0.000 0.821 346 E CB 0.123 29.871 29.700 0.080 0.000 0.750 346 E HN 0.505 nan 8.360 nan 0.000 0.477 347 A N 0.668 123.575 122.820 0.144 0.000 2.115 347 A HA 0.092 4.415 4.320 0.005 0.000 0.211 347 A C 1.178 178.933 177.584 0.285 0.000 1.169 347 A CA 0.343 52.503 52.037 0.204 0.000 0.787 347 A CB 0.002 19.137 19.000 0.224 0.000 0.858 347 A HN 0.304 nan 8.150 nan 0.000 0.474 348 S N 0.565 116.387 115.700 0.204 0.000 2.579 348 S HA 0.442 4.915 4.470 0.005 0.000 0.275 348 S C 0.255 174.944 174.600 0.148 0.000 1.345 348 S CA 0.360 58.655 58.200 0.159 0.000 1.031 348 S CB 0.562 63.806 63.200 0.075 0.000 0.892 348 S HN 0.804 nan 8.310 nan 0.000 0.529 349 T N -1.389 113.227 114.554 0.103 0.000 2.887 349 T HA 0.624 4.977 4.350 0.005 0.000 0.292 349 T C -1.122 173.564 174.700 -0.024 0.000 1.087 349 T CA -0.748 61.451 62.100 0.165 0.000 1.009 349 T CB 0.935 69.960 68.868 0.262 0.000 1.203 349 T HN 0.619 nan 8.240 nan 0.000 0.518 350 Y N 0.214 120.649 120.300 0.224 0.000 2.712 350 Y HA 0.300 4.858 4.550 0.013 0.000 0.250 350 Y C 0.429 176.432 175.900 0.171 0.000 1.101 350 Y CA -0.981 57.233 58.100 0.191 0.000 1.118 350 Y CB 0.508 38.986 38.460 0.030 0.000 1.203 350 Y HN 0.819 nan 8.280 nan 0.000 0.587 351 D N -1.958 118.622 120.400 0.301 0.000 2.582 351 D HA 0.226 4.870 4.640 0.005 0.000 0.246 351 D C 1.557 177.998 176.300 0.236 0.000 1.334 351 D CA 0.236 54.374 54.000 0.230 0.000 0.805 351 D CB 0.196 41.101 40.800 0.174 0.000 1.087 351 D HN 0.262 nan 8.370 nan 0.000 0.499 352 G N -0.085 108.908 108.800 0.322 0.000 2.175 352 G HA2 -0.252 3.712 3.960 0.005 0.000 0.265 352 G HA3 -0.252 3.712 3.960 0.005 0.000 0.265 352 G C 0.048 175.147 174.900 0.331 0.000 0.979 352 G CA 0.598 45.925 45.100 0.379 0.000 0.663 352 G HN 0.448 nan 8.290 nan 0.000 0.533 353 V N 0.258 120.306 119.914 0.224 0.000 2.417 353 V HA 0.785 4.909 4.120 0.005 0.000 0.291 353 V C -0.461 175.645 176.094 0.021 0.000 1.024 353 V CA -0.801 61.558 62.300 0.098 0.000 0.861 353 V CB 1.688 33.556 31.823 0.074 0.000 0.985 353 V HN 0.383 nan 8.190 nan 0.000 0.436 354 F N 5.603 125.331 119.950 -0.370 0.000 2.569 354 F HA 0.724 5.253 4.527 0.003 0.000 0.312 354 F C -0.878 174.780 175.800 -0.236 0.000 1.109 354 F CA -0.860 56.833 58.000 -0.511 0.000 0.919 354 F CB 1.636 39.774 39.000 -1.438 0.000 1.211 354 F HN 0.339 nan 8.300 nan 0.000 0.446 355 I N 5.193 125.307 120.570 -0.759 0.000 2.410 355 I HA 0.159 4.332 4.170 0.005 0.000 0.286 355 I C -1.672 174.106 176.117 -0.565 0.000 1.009 355 I CA -0.621 60.417 61.300 -0.437 0.000 1.111 355 I CB 1.315 39.210 38.000 -0.175 0.000 1.262 355 I HN 0.585 nan 8.210 nan 0.000 0.443 356 W N 8.583 129.580 121.300 -0.505 0.000 2.314 356 W HA 0.370 5.033 4.660 0.006 0.000 0.310 356 W C -0.423 175.998 176.519 -0.162 0.000 1.075 356 W CA -1.446 55.710 57.345 -0.314 0.000 1.253 356 W CB 0.921 30.363 29.460 -0.032 0.000 1.238 356 W HN 0.324 nan 8.180 nan 0.000 0.440 357 K N 7.453 127.862 120.400 0.015 0.000 2.264 357 K HA 0.385 4.708 4.320 0.005 0.000 0.277 357 K C -0.739 175.625 176.600 -0.393 0.000 1.067 357 K CA -0.394 55.646 56.287 -0.413 0.000 0.900 357 K CB 0.339 32.603 32.500 -0.393 0.000 1.124 357 K HN 0.543 nan 8.250 nan 0.000 0.469 358 I N 3.938 124.159 120.570 -0.581 0.000 2.307 358 I HA 0.108 4.281 4.170 0.005 0.000 0.287 358 I C -0.116 175.852 176.117 -0.249 0.000 1.054 358 I CA -0.376 60.670 61.300 -0.423 0.000 1.218 358 I CB 1.494 39.159 38.000 -0.558 0.000 1.398 358 I HN 0.558 nan 8.210 nan 0.000 0.475 359 S N 3.698 119.310 115.700 -0.147 0.000 2.669 359 S HA 0.213 4.686 4.470 0.005 0.000 0.270 359 S C 0.001 174.599 174.600 -0.003 0.000 1.225 359 S CA -0.447 57.705 58.200 -0.079 0.000 0.991 359 S CB 0.680 63.843 63.200 -0.061 0.000 0.987 359 S HN 0.706 nan 8.310 nan 0.000 0.552 360 D N 0.023 120.436 120.400 0.022 0.000 2.699 360 D HA -0.165 4.478 4.640 0.005 0.000 0.239 360 D C 0.021 176.350 176.300 0.048 0.000 1.136 360 D CA 0.310 54.328 54.000 0.030 0.000 0.668 360 D CB -1.398 39.407 40.800 0.009 0.000 1.060 360 D HN 0.456 nan 8.370 nan 0.000 0.429 361 F N 0.792 120.699 119.950 -0.073 0.000 2.102 361 F HA -0.136 4.395 4.527 0.005 0.000 0.298 361 F C 2.222 177.995 175.800 -0.045 0.000 1.105 361 F CA 2.059 60.014 58.000 -0.075 0.000 1.239 361 F CB -0.397 38.557 39.000 -0.077 0.000 0.991 361 F HN 0.186 nan 8.300 nan 0.000 0.474 362 A N 0.697 123.479 122.820 -0.063 0.000 1.851 362 A HA -0.260 4.063 4.320 0.005 0.000 0.216 362 A C 2.439 179.921 177.584 -0.170 0.000 1.195 362 A CA 2.036 53.988 52.037 -0.142 0.000 0.622 362 A CB -1.062 17.930 19.000 -0.013 0.000 0.831 362 A HN 0.469 nan 8.150 nan 0.000 0.444 363 R N -0.050 120.392 120.500 -0.097 0.000 2.083 363 R HA -0.173 4.170 4.340 0.005 0.000 0.237 363 R C 2.051 178.283 176.300 -0.113 0.000 1.137 363 R CA 2.033 58.084 56.100 -0.081 0.000 0.951 363 R CB -0.265 30.009 30.300 -0.042 0.000 0.851 363 R HN 0.545 nan 8.270 nan 0.000 0.434 364 K N -0.384 119.933 120.400 -0.139 0.000 2.288 364 K HA -0.067 4.256 4.320 0.005 0.000 0.201 364 K C 2.230 178.697 176.600 -0.221 0.000 1.048 364 K CA 0.485 56.686 56.287 -0.144 0.000 0.956 364 K CB -0.040 32.393 32.500 -0.112 0.000 0.746 364 K HN 0.036 nan 8.250 nan 0.000 0.461 365 R N 1.144 121.422 120.500 -0.370 0.000 2.090 365 R HA -0.042 4.301 4.340 0.005 0.000 0.228 365 R C 1.993 178.163 176.300 -0.217 0.000 1.110 365 R CA 1.317 57.163 56.100 -0.423 0.000 0.973 365 R CB -0.004 29.874 30.300 -0.703 0.000 0.869 365 R HN 0.232 nan 8.270 nan 0.000 0.440 366 Q N 0.635 120.334 119.800 -0.169 0.000 2.046 366 Q HA -0.118 4.225 4.340 0.005 0.000 0.200 366 Q C 1.842 177.798 176.000 -0.072 0.000 0.975 366 Q CA 1.366 57.110 55.803 -0.099 0.000 0.836 366 Q CB -0.096 28.596 28.738 -0.077 0.000 0.896 366 Q HN 0.485 nan 8.270 nan 0.000 0.428 367 E N 0.451 120.607 120.200 -0.074 0.000 2.265 367 E HA -0.136 4.217 4.350 0.005 0.000 0.196 367 E C 1.733 178.307 176.600 -0.044 0.000 0.996 367 E CA 0.834 57.204 56.400 -0.051 0.000 0.832 367 E CB -0.013 29.657 29.700 -0.049 0.000 0.756 367 E HN 0.297 nan 8.360 nan 0.000 0.491 368 A N 0.684 123.470 122.820 -0.056 0.000 1.874 368 A HA -0.059 4.264 4.320 0.005 0.000 0.214 368 A C 2.455 180.033 177.584 -0.010 0.000 1.189 368 A CA 0.642 52.662 52.037 -0.029 0.000 0.615 368 A CB -0.376 18.602 19.000 -0.037 0.000 0.830 368 A HN 0.101 nan 8.150 nan 0.000 0.443 369 V N 0.112 120.011 119.914 -0.026 0.000 2.307 369 V HA -0.187 3.936 4.120 0.005 0.000 0.245 369 V C 2.840 178.928 176.094 -0.009 0.000 1.045 369 V CA 1.790 64.082 62.300 -0.013 0.000 1.024 369 V CB -1.150 30.658 31.823 -0.024 0.000 0.651 369 V HN 0.554 nan 8.190 nan 0.000 0.449 370 A N -0.223 122.586 122.820 -0.017 0.000 2.248 370 A HA 0.262 4.585 4.320 0.005 0.000 0.210 370 A C 2.074 179.653 177.584 -0.007 0.000 1.174 370 A CA 1.059 53.088 52.037 -0.013 0.000 0.750 370 A CB -1.121 17.868 19.000 -0.018 0.000 0.780 370 A HN 1.230 nan 8.150 nan 0.000 0.478 371 G N -0.466 108.332 108.800 -0.003 0.000 2.186 371 G HA2 -0.379 3.584 3.960 0.005 0.000 0.266 371 G HA3 -0.379 3.584 3.960 0.005 0.000 0.266 371 G C 1.139 176.038 174.900 -0.002 0.000 0.982 371 G CA 0.937 46.039 45.100 0.004 0.000 0.670 371 G HN 0.647 nan 8.290 nan 0.000 0.533 372 R N -0.459 120.035 120.500 -0.010 0.000 2.073 372 R HA 0.182 4.525 4.340 0.005 0.000 0.229 372 R C 1.118 177.409 176.300 -0.016 0.000 1.120 372 R CA 1.260 57.353 56.100 -0.012 0.000 0.967 372 R CB 0.151 30.442 30.300 -0.015 0.000 0.862 372 R HN 0.498 nan 8.270 nan 0.000 0.436 373 I N 2.398 122.954 120.570 -0.024 0.000 2.698 373 I HA 0.145 4.318 4.170 0.005 0.000 0.276 373 I C -1.724 174.363 176.117 -0.051 0.000 1.166 373 I CA -1.650 59.627 61.300 -0.038 0.000 1.101 373 I CB 2.186 40.163 38.000 -0.038 0.000 1.305 373 I HN -0.088 nan 8.210 nan 0.000 0.526 374 P HA -0.069 nan 4.420 nan 0.000 0.218 374 P C 0.446 177.636 177.300 -0.184 0.000 1.149 374 P CA 0.997 64.084 63.100 -0.022 0.000 0.817 374 P CB 0.752 32.483 31.700 0.051 0.000 0.785 375 A N -0.829 121.783 122.820 -0.347 0.000 2.556 375 A HA 0.738 5.062 4.320 0.005 0.000 0.294 375 A C -1.066 176.287 177.584 -0.385 0.000 1.091 375 A CA -0.705 50.967 52.037 -0.608 0.000 0.704 375 A CB 1.255 19.537 19.000 -1.197 0.000 1.300 375 A HN -0.038 nan 8.150 nan 0.000 0.406 376 I N 0.632 121.025 120.570 -0.296 0.000 2.582 376 I HA 0.454 4.627 4.170 0.005 0.000 0.292 376 I C -1.197 174.883 176.117 -0.062 0.000 1.066 376 I CA -0.339 60.907 61.300 -0.089 0.000 1.053 376 I CB 1.994 40.073 38.000 0.132 0.000 1.241 376 I HN 0.580 nan 8.210 nan 0.000 0.421 377 F N 2.641 122.625 119.950 0.057 0.000 2.378 377 F HA 0.466 4.997 4.527 0.005 0.000 0.325 377 F C 0.974 176.651 175.800 -0.204 0.000 1.097 377 F CA -0.186 57.774 58.000 -0.066 0.000 1.079 377 F CB 1.593 40.522 39.000 -0.119 0.000 1.240 377 F HN 0.464 nan 8.300 nan 0.000 0.519 378 S N 0.837 116.318 115.700 -0.365 0.000 2.718 378 S HA 0.738 5.212 4.470 0.005 0.000 0.300 378 S C -2.839 171.515 174.600 -0.411 0.000 1.117 378 S CA -1.572 56.079 58.200 -0.915 0.000 1.002 378 S CB 1.665 63.833 63.200 -1.721 0.000 1.092 378 S HN 0.228 nan 8.310 nan 0.000 0.542 379 P HA 0.403 nan 4.420 nan 0.000 0.273 379 P C -0.988 176.118 177.300 -0.323 0.000 1.250 379 P CA -0.366 62.642 63.100 -0.153 0.000 0.793 379 P CB 0.233 31.965 31.700 0.054 0.000 1.011 380 A N 0.991 123.640 122.820 -0.285 0.000 2.304 380 A HA 0.705 5.028 4.320 0.005 0.000 0.301 380 A C -0.541 176.808 177.584 -0.392 0.000 1.132 380 A CA -0.163 51.615 52.037 -0.431 0.000 0.819 380 A CB -0.312 18.424 19.000 -0.441 0.000 1.094 380 A HN 0.517 nan 8.150 nan 0.000 0.492 381 F N -0.790 118.696 119.950 -0.772 0.000 2.706 381 F HA 0.895 5.424 4.527 0.003 0.000 0.328 381 F C -1.440 173.948 175.800 -0.686 0.000 1.123 381 F CA -1.704 55.956 58.000 -0.567 0.000 0.978 381 F CB 0.821 39.548 39.000 -0.456 0.000 1.404 381 F HN 0.456 nan 8.300 nan 0.000 0.497 382 Y N -1.088 119.099 120.300 -0.188 0.000 2.605 382 Y HA 0.447 5.002 4.550 0.008 0.000 0.343 382 Y C 1.272 177.224 175.900 0.086 0.000 1.036 382 Y CA -0.576 57.442 58.100 -0.137 0.000 1.065 382 Y CB 1.903 40.278 38.460 -0.143 0.000 1.288 382 Y HN 0.762 nan 8.280 nan 0.000 0.481 383 T N -3.066 111.673 114.554 0.309 0.000 3.043 383 T HA 0.213 4.566 4.350 0.005 0.000 0.263 383 T C 0.387 175.258 174.700 0.285 0.000 1.094 383 T CA 0.910 63.200 62.100 0.317 0.000 1.127 383 T CB -0.230 68.878 68.868 0.399 0.000 0.905 383 T HN 0.612 nan 8.240 nan 0.000 0.490 384 S N -0.814 115.065 115.700 0.299 0.000 2.661 384 S HA 0.577 5.050 4.470 0.005 0.000 0.268 384 S C 0.280 175.024 174.600 0.240 0.000 1.162 384 S CA -0.959 57.383 58.200 0.237 0.000 0.817 384 S CB 1.838 65.140 63.200 0.171 0.000 1.141 384 S HN 0.006 nan 8.310 nan 0.000 0.477 385 R N -0.148 120.380 120.500 0.047 0.000 2.139 385 R HA 0.037 4.380 4.340 0.005 0.000 0.243 385 R C 0.041 176.037 176.300 -0.507 0.000 1.145 385 R CA 1.898 57.806 56.100 -0.320 0.000 0.976 385 R CB -0.681 29.266 30.300 -0.588 0.000 0.866 385 R HN 0.745 nan 8.270 nan 0.000 0.449 386 Y N -1.689 118.646 120.300 0.058 0.000 2.696 386 Y HA 0.457 5.004 4.550 -0.005 0.000 0.255 386 Y C 0.819 176.749 175.900 0.050 0.000 1.103 386 Y CA -0.212 57.908 58.100 0.032 0.000 1.126 386 Y CB 0.605 39.060 38.460 -0.007 0.000 1.197 386 Y HN 0.069 nan 8.280 nan 0.000 0.574 387 G N -0.870 108.058 108.800 0.212 0.000 2.630 387 G HA2 0.232 4.195 3.960 0.005 0.000 0.223 387 G HA3 0.232 4.195 3.960 0.005 0.000 0.223 387 G C -0.917 174.079 174.900 0.160 0.000 1.434 387 G CA -0.476 44.706 45.100 0.137 0.000 1.057 387 G HN 0.105 nan 8.290 nan 0.000 0.570 388 Y N -0.124 120.274 120.300 0.164 0.000 2.379 388 Y HA 0.334 4.888 4.550 0.006 0.000 0.337 388 Y C 0.946 176.801 175.900 -0.076 0.000 1.238 388 Y CA 0.118 58.270 58.100 0.087 0.000 1.405 388 Y CB 0.782 39.281 38.460 0.065 0.000 1.310 388 Y HN 0.229 nan 8.280 nan 0.000 0.569 389 K N 3.312 123.677 120.400 -0.059 0.000 2.159 389 K HA 0.676 5.000 4.320 0.005 0.000 0.266 389 K C -1.287 174.929 176.600 -0.640 0.000 0.975 389 K CA -0.402 55.526 56.287 -0.599 0.000 0.865 389 K CB 0.600 32.849 32.500 -0.419 0.000 1.087 389 K HN 0.785 nan 8.250 nan 0.000 0.446 390 M N 2.862 121.882 119.600 -0.967 0.000 2.578 390 M HA 0.390 4.873 4.480 0.005 0.000 0.276 390 M C -1.049 174.652 176.300 -0.998 0.000 1.245 390 M CA -0.938 53.752 55.300 -1.018 0.000 0.871 390 M CB 1.999 33.911 32.600 -1.147 0.000 1.722 390 M HN 0.888 nan 8.290 nan 0.000 0.473 391 C N -0.371 118.509 119.300 -0.701 0.000 3.340 391 C HA 0.909 5.372 4.460 0.005 0.000 0.333 391 C C -1.470 173.411 174.990 -0.182 0.000 1.464 391 C CA -1.032 57.748 59.018 -0.397 0.000 1.337 391 C CB 1.037 28.561 27.740 -0.361 0.000 1.740 391 C HN 0.952 nan 8.230 nan 0.000 0.450 392 L N 0.987 122.158 121.223 -0.087 0.000 2.319 392 L HA 0.749 5.093 4.340 0.005 0.000 0.267 392 L C -0.134 176.802 176.870 0.110 0.000 1.011 392 L CA -0.604 54.291 54.840 0.091 0.000 0.818 392 L CB 1.644 43.831 42.059 0.213 0.000 1.316 392 L HN 0.851 nan 8.230 nan 0.000 0.432 393 R N 1.945 122.589 120.500 0.240 0.000 2.532 393 R HA 0.652 4.995 4.340 0.005 0.000 0.297 393 R C -1.705 174.779 176.300 0.307 0.000 0.984 393 R CA -0.469 55.715 56.100 0.140 0.000 0.884 393 R CB 2.185 32.461 30.300 -0.041 0.000 1.182 393 R HN 0.667 nan 8.270 nan 0.000 0.442 394 I N 3.255 123.974 120.570 0.247 0.000 2.646 394 I HA 0.421 4.594 4.170 0.005 0.000 0.299 394 I C -1.583 174.583 176.117 0.082 0.000 1.036 394 I CA -1.031 60.432 61.300 0.271 0.000 1.074 394 I CB 1.692 39.835 38.000 0.238 0.000 1.258 394 I HN 0.681 nan 8.210 nan 0.000 0.430 395 Y N 6.965 127.365 120.300 0.168 0.000 2.464 395 Y HA 0.344 4.897 4.550 0.005 0.000 0.326 395 Y C 0.813 176.771 175.900 0.096 0.000 0.969 395 Y CA -0.653 57.516 58.100 0.115 0.000 1.270 395 Y CB 1.363 39.913 38.460 0.150 0.000 1.103 395 Y HN 0.484 nan 8.280 nan 0.000 0.491 396 L N 1.514 122.824 121.223 0.145 0.000 2.261 396 L HA -0.220 4.123 4.340 0.005 0.000 0.216 396 L C 1.244 178.173 176.870 0.099 0.000 1.114 396 L CA 1.490 56.386 54.840 0.093 0.000 0.777 396 L CB -0.055 41.981 42.059 -0.038 0.000 0.910 396 L HN 0.584 nan 8.230 nan 0.000 0.440 397 N N -0.192 118.583 118.700 0.125 0.000 2.291 397 N HA 0.260 5.003 4.740 0.005 0.000 0.244 397 N C 0.062 175.650 175.510 0.129 0.000 1.216 397 N CA 0.591 53.702 53.050 0.102 0.000 0.879 397 N CB 0.730 39.251 38.487 0.056 0.000 1.167 397 N HN 0.240 nan 8.380 nan 0.000 0.515 398 G N 0.642 109.554 108.800 0.186 0.000 2.730 398 G HA2 -0.086 3.877 3.960 0.005 0.000 0.686 398 G HA3 -0.086 3.877 3.960 0.005 0.000 0.686 398 G C -1.306 173.597 174.900 0.006 0.000 1.343 398 G CA -0.309 44.869 45.100 0.130 0.000 0.826 398 G HN 0.474 nan 8.290 nan 0.000 0.582 399 D N -0.814 119.512 120.400 -0.124 0.000 2.661 399 D HA 0.730 5.373 4.640 0.005 0.000 0.228 399 D C 1.080 177.295 176.300 -0.141 0.000 1.210 399 D CA 1.599 55.402 54.000 -0.328 0.000 0.826 399 D CB 1.294 41.513 40.800 -0.968 0.000 1.542 399 D HN 2.017 nan 8.370 nan 0.000 0.447 400 G N 1.221 109.940 108.800 -0.136 0.000 2.652 400 G HA2 -0.391 3.572 3.960 0.005 0.000 0.318 400 G HA3 -0.391 3.572 3.960 0.005 0.000 0.318 400 G C 1.252 176.122 174.900 -0.051 0.000 1.295 400 G CA 1.607 46.664 45.100 -0.072 0.000 0.999 400 G HN 1.225 nan 8.290 nan 0.000 0.548 401 T N -1.334 113.199 114.554 -0.034 0.000 3.093 401 T HA 0.221 4.575 4.350 0.005 0.000 0.270 401 T C 1.904 176.542 174.700 -0.104 0.000 1.170 401 T CA 1.733 63.800 62.100 -0.054 0.000 1.072 401 T CB -0.283 68.564 68.868 -0.035 0.000 0.863 401 T HN 1.822 nan 8.240 nan 0.000 0.562 402 G N -0.044 108.707 108.800 -0.083 0.000 3.228 402 G HA2 0.439 4.402 3.960 0.005 0.000 0.245 402 G HA3 0.439 4.402 3.960 0.005 0.000 0.245 402 G C 0.657 175.527 174.900 -0.051 0.000 1.051 402 G CA -0.234 44.797 45.100 -0.115 0.000 0.809 402 G HN 0.856 nan 8.290 nan 0.000 0.531 403 R N 0.613 121.086 120.500 -0.045 0.000 2.537 403 R HA 0.433 4.776 4.340 0.005 0.000 0.281 403 R C 1.694 177.992 176.300 -0.004 0.000 0.988 403 R CA 0.812 56.901 56.100 -0.018 0.000 1.077 403 R CB -1.083 29.199 30.300 -0.029 0.000 0.932 403 R HN 1.592 nan 8.270 nan 0.000 0.409 404 G N 0.719 109.535 108.800 0.026 0.000 2.302 404 G HA2 -0.375 3.589 3.960 0.005 0.000 0.263 404 G HA3 -0.375 3.589 3.960 0.005 0.000 0.263 404 G C 1.316 176.244 174.900 0.047 0.000 0.995 404 G CA 1.791 46.909 45.100 0.030 0.000 0.622 404 G HN 1.982 nan 8.290 nan 0.000 0.538 405 T N -3.936 110.651 114.554 0.054 0.000 3.026 405 T HA 0.373 4.726 4.350 0.005 0.000 0.245 405 T C 0.772 175.675 174.700 0.339 0.000 1.004 405 T CA 0.895 63.072 62.100 0.128 0.000 1.069 405 T CB 0.315 69.204 68.868 0.035 0.000 1.005 405 T HN 0.651 nan 8.240 nan 0.000 0.472 406 H N 0.003 119.087 119.070 0.024 0.000 2.679 406 H HA 0.561 5.120 4.556 0.005 0.000 0.367 406 H C -1.115 174.257 175.328 0.073 0.000 1.162 406 H CA -1.258 54.810 56.048 0.032 0.000 1.181 406 H CB 2.660 32.437 29.762 0.024 0.000 1.693 406 H HN 0.118 nan 8.280 nan 0.000 0.538 407 L N 2.123 123.468 121.223 0.203 0.000 2.369 407 L HA 0.219 4.562 4.340 0.005 0.000 0.279 407 L C -0.587 176.443 176.870 0.267 0.000 1.108 407 L CA -0.079 54.892 54.840 0.218 0.000 0.852 407 L CB 0.309 42.486 42.059 0.196 0.000 1.169 407 L HN 0.463 nan 8.230 nan 0.000 0.452 408 S N 6.739 122.596 115.700 0.262 0.000 2.462 408 S HA 0.528 5.001 4.470 0.005 0.000 0.294 408 S C -0.529 174.147 174.600 0.127 0.000 1.144 408 S CA -0.549 57.755 58.200 0.172 0.000 1.088 408 S CB 1.467 64.798 63.200 0.219 0.000 1.009 408 S HN 0.638 nan 8.310 nan 0.000 0.484 409 L N 4.375 125.460 121.223 -0.231 0.000 2.376 409 L HA 0.655 4.998 4.340 0.005 0.000 0.275 409 L C -1.874 174.725 176.870 -0.451 0.000 0.987 409 L CA -0.639 54.064 54.840 -0.227 0.000 0.828 409 L CB 0.616 42.392 42.059 -0.472 0.000 1.249 409 L HN 0.561 nan 8.230 nan 0.000 0.409 410 F N 3.699 123.763 119.950 0.191 0.000 2.579 410 F HA 0.475 5.005 4.527 0.005 0.000 0.324 410 F C -0.418 175.550 175.800 0.281 0.000 1.058 410 F CA -0.649 57.474 58.000 0.206 0.000 0.944 410 F CB 1.702 40.798 39.000 0.160 0.000 1.245 410 F HN 0.256 nan 8.300 nan 0.000 0.477 411 F N 1.753 121.899 119.950 0.327 0.000 2.443 411 F HA 0.772 5.301 4.527 0.004 0.000 0.335 411 F C -1.145 174.717 175.800 0.103 0.000 1.104 411 F CA -1.084 57.066 58.000 0.249 0.000 1.013 411 F CB 1.141 40.401 39.000 0.434 0.000 1.136 411 F HN 0.129 nan 8.300 nan 0.000 0.470 412 V N 6.317 125.826 119.914 -0.674 0.000 2.588 412 V HA 0.398 4.521 4.120 0.005 0.000 0.304 412 V C -0.840 174.695 176.094 -0.932 0.000 1.042 412 V CA -0.960 60.974 62.300 -0.609 0.000 0.877 412 V CB 1.662 33.322 31.823 -0.272 0.000 0.996 412 V HN 0.596 nan 8.190 nan 0.000 0.425 413 V N 6.306 125.799 119.914 -0.701 0.000 2.383 413 V HA 0.447 4.571 4.120 0.005 0.000 0.275 413 V C 0.197 176.075 176.094 -0.361 0.000 1.036 413 V CA -0.100 61.861 62.300 -0.566 0.000 0.889 413 V CB 1.200 32.813 31.823 -0.350 0.000 0.985 413 V HN 0.812 nan 8.190 nan 0.000 0.459 414 M N 3.759 123.155 119.600 -0.340 0.000 2.573 414 M HA 0.470 4.953 4.480 0.005 0.000 0.309 414 M C 0.094 176.315 176.300 -0.132 0.000 1.202 414 M CA -0.686 54.457 55.300 -0.261 0.000 0.975 414 M CB 1.457 33.861 32.600 -0.327 0.000 1.600 414 M HN 0.433 nan 8.290 nan 0.000 0.479 415 K N 1.190 121.518 120.400 -0.120 0.000 2.363 415 K HA 0.277 4.600 4.320 0.005 0.000 0.289 415 K C -0.199 176.400 176.600 -0.001 0.000 1.063 415 K CA -0.132 56.122 56.287 -0.055 0.000 0.967 415 K CB 0.181 32.633 32.500 -0.079 0.000 0.987 415 K HN 0.815 nan 8.250 nan 0.000 0.473 416 G N 4.172 113.024 108.800 0.088 0.000 2.477 416 G HA2 0.272 4.236 3.960 0.005 0.000 0.304 416 G HA3 0.272 4.236 3.960 0.005 0.000 0.304 416 G C -1.964 173.017 174.900 0.135 0.000 1.175 416 G CA -1.529 43.655 45.100 0.141 0.000 0.907 416 G HN 0.499 nan 8.290 nan 0.000 0.509 417 P HA -0.016 nan 4.420 nan 0.000 0.221 417 P C 0.960 178.329 177.300 0.115 0.000 1.150 417 P CA 0.794 63.966 63.100 0.119 0.000 0.800 417 P CB 0.360 32.139 31.700 0.131 0.000 0.787 418 N N -1.069 117.717 118.700 0.144 0.000 2.204 418 N HA 0.022 4.765 4.740 0.005 0.000 0.219 418 N C 0.356 175.941 175.510 0.124 0.000 1.151 418 N CA 0.041 53.159 53.050 0.114 0.000 0.867 418 N CB 0.064 38.628 38.487 0.129 0.000 1.043 418 N HN 0.041 nan 8.380 nan 0.000 0.516 419 D N 1.987 122.502 120.400 0.191 0.000 2.203 419 D HA -0.157 4.486 4.640 0.005 0.000 0.199 419 D C 1.811 178.325 176.300 0.357 0.000 0.997 419 D CA 0.898 55.114 54.000 0.361 0.000 0.863 419 D CB -0.014 40.993 40.800 0.346 0.000 0.928 419 D HN 0.297 nan 8.370 nan 0.000 0.458 420 A N 0.002 122.934 122.820 0.187 0.000 2.070 420 A HA -0.071 4.252 4.320 0.005 0.000 0.220 420 A C 2.099 179.757 177.584 0.124 0.000 1.159 420 A CA 0.728 52.853 52.037 0.147 0.000 0.656 420 A CB -0.410 18.634 19.000 0.074 0.000 0.800 420 A HN 0.281 nan 8.150 nan 0.000 0.453 421 L N -1.006 120.266 121.223 0.082 0.000 2.607 421 L HA 0.214 4.557 4.340 0.005 0.000 0.228 421 L C -0.435 176.416 176.870 -0.032 0.000 1.123 421 L CA -0.403 54.448 54.840 0.018 0.000 0.890 421 L CB -0.078 41.970 42.059 -0.019 0.000 1.103 421 L HN 0.169 nan 8.230 nan 0.000 0.468 422 L N 0.116 121.307 121.223 -0.053 0.000 2.352 422 L HA 0.553 4.897 4.340 0.005 0.000 0.269 422 L C 0.780 177.457 176.870 -0.320 0.000 1.034 422 L CA -0.062 54.590 54.840 -0.313 0.000 0.806 422 L CB 0.690 42.305 42.059 -0.740 0.000 1.244 422 L HN -0.012 nan 8.230 nan 0.000 0.447 423 R N 0.528 120.815 120.500 -0.356 0.000 2.357 423 R HA 0.550 4.893 4.340 0.005 0.000 0.296 423 R C -1.413 174.666 176.300 -0.368 0.000 1.052 423 R CA -0.357 55.626 56.100 -0.196 0.000 0.988 423 R CB -0.085 30.172 30.300 -0.071 0.000 1.025 423 R HN 0.632 nan 8.270 nan 0.000 0.469 424 W N 2.107 123.513 121.300 0.176 0.000 2.781 424 W HA 0.585 5.250 4.660 0.008 0.000 0.345 424 W C -1.540 175.066 176.519 0.144 0.000 1.085 424 W CA -1.779 55.689 57.345 0.206 0.000 1.198 424 W CB 1.573 31.142 29.460 0.183 0.000 1.423 424 W HN 0.661 nan 8.180 nan 0.000 0.532 425 P HA 0.161 nan 4.420 nan 0.000 0.274 425 P C -0.965 176.556 177.300 0.368 0.000 1.246 425 P CA -0.367 63.043 63.100 0.517 0.000 0.795 425 P CB 0.842 32.771 31.700 0.382 0.000 1.006 426 F N 2.061 122.218 119.950 0.345 0.000 2.557 426 F HA 0.090 4.619 4.527 0.004 0.000 0.384 426 F C 0.708 176.503 175.800 -0.008 0.000 1.057 426 F CA 0.102 58.116 58.000 0.023 0.000 1.169 426 F CB -0.189 38.910 39.000 0.164 0.000 1.070 426 F HN 0.286 nan 8.300 nan 0.000 0.554 427 N N 4.286 122.576 118.700 -0.683 0.000 2.599 427 N HA 0.131 4.874 4.740 0.005 0.000 0.309 427 N C -1.418 173.713 175.510 -0.633 0.000 1.743 427 N CA -0.351 52.391 53.050 -0.514 0.000 0.918 427 N CB 0.078 38.411 38.487 -0.256 0.000 1.339 427 N HN 0.480 nan 8.380 nan 0.000 0.493 428 Q N 0.323 119.514 119.800 -1.016 0.000 2.306 428 Q HA 0.233 4.576 4.340 0.005 0.000 0.265 428 Q C -0.519 175.267 176.000 -0.356 0.000 1.022 428 Q CA -0.549 54.874 55.803 -0.634 0.000 0.853 428 Q CB 2.007 30.340 28.738 -0.675 0.000 1.327 428 Q HN 0.267 nan 8.270 nan 0.000 0.449 429 K N 1.155 121.396 120.400 -0.265 0.000 2.368 429 K HA 0.291 4.614 4.320 0.005 0.000 0.282 429 K C -0.884 175.506 176.600 -0.350 0.000 1.035 429 K CA -0.143 55.983 56.287 -0.269 0.000 0.973 429 K CB 0.521 32.908 32.500 -0.188 0.000 0.957 429 K HN 0.308 nan 8.250 nan 0.000 0.474 430 V N 3.644 123.172 119.914 -0.644 0.000 2.555 430 V HA 0.297 4.420 4.120 0.005 0.000 0.302 430 V C -0.386 175.341 176.094 -0.613 0.000 1.038 430 V CA -0.784 61.085 62.300 -0.718 0.000 0.887 430 V CB 1.978 33.100 31.823 -1.167 0.000 0.991 430 V HN 0.867 nan 8.190 nan 0.000 0.434 431 T N 6.103 120.478 114.554 -0.298 0.000 2.829 431 T HA 0.728 5.082 4.350 0.005 0.000 0.280 431 T C -0.583 174.084 174.700 -0.054 0.000 0.999 431 T CA -0.329 61.682 62.100 -0.148 0.000 0.983 431 T CB 1.061 69.891 68.868 -0.064 0.000 0.968 431 T HN 0.369 nan 8.240 nan 0.000 0.446 432 L N 3.550 124.784 121.223 0.019 0.000 2.362 432 L HA 0.737 5.080 4.340 0.005 0.000 0.271 432 L C -0.498 176.499 176.870 0.211 0.000 1.002 432 L CA -0.850 54.016 54.840 0.042 0.000 0.818 432 L CB 1.864 43.852 42.059 -0.118 0.000 1.298 432 L HN 0.448 nan 8.230 nan 0.000 0.420 433 M N 3.595 123.325 119.600 0.216 0.000 2.531 433 M HA 0.464 4.947 4.480 0.005 0.000 0.286 433 M C -1.627 174.901 176.300 0.381 0.000 1.232 433 M CA -0.656 54.847 55.300 0.340 0.000 0.877 433 M CB 3.175 35.857 32.600 0.136 0.000 1.726 433 M HN 0.306 nan 8.290 nan 0.000 0.463 434 L N 3.293 124.766 121.223 0.417 0.000 2.316 434 L HA 0.582 4.926 4.340 0.005 0.000 0.280 434 L C -1.547 175.515 176.870 0.321 0.000 1.006 434 L CA -0.276 54.770 54.840 0.344 0.000 0.836 434 L CB 0.988 43.212 42.059 0.277 0.000 1.221 434 L HN 0.648 nan 8.230 nan 0.000 0.418 435 L N 4.007 125.346 121.223 0.194 0.000 2.367 435 L HA 0.243 4.586 4.340 0.005 0.000 0.275 435 L C 0.056 177.026 176.870 0.167 0.000 1.129 435 L CA -0.302 54.581 54.840 0.071 0.000 0.839 435 L CB 0.561 42.538 42.059 -0.137 0.000 1.133 435 L HN 0.617 nan 8.230 nan 0.000 0.453 436 D N 3.210 123.791 120.400 0.301 0.000 2.325 436 D HA 0.020 4.663 4.640 0.005 0.000 0.251 436 D C 0.492 176.739 176.300 -0.088 0.000 1.196 436 D CA 0.046 53.917 54.000 -0.214 0.000 0.866 436 D CB 1.005 41.604 40.800 -0.334 0.000 1.101 436 D HN 0.444 nan 8.370 nan 0.000 0.476 437 Q N 2.854 122.561 119.800 -0.154 0.000 2.452 437 Q HA 0.008 4.351 4.340 0.005 0.000 0.214 437 Q C 0.173 176.104 176.000 -0.116 0.000 0.966 437 Q CA 0.189 55.924 55.803 -0.114 0.000 0.964 437 Q CB 0.077 28.775 28.738 -0.068 0.000 0.992 437 Q HN 0.389 nan 8.270 nan 0.000 0.517 438 N N -0.322 118.294 118.700 -0.140 0.000 2.143 438 N HA 0.038 4.782 4.740 0.005 0.000 0.222 438 N C -0.395 175.035 175.510 -0.133 0.000 1.264 438 N CA -0.068 52.904 53.050 -0.131 0.000 0.897 438 N CB 0.612 39.006 38.487 -0.155 0.000 1.092 438 N HN 0.062 nan 8.380 nan 0.000 0.516 439 N N -1.102 117.523 118.700 -0.125 0.000 2.681 439 N HA -0.304 4.439 4.740 0.005 0.000 0.250 439 N C 1.096 176.419 175.510 -0.311 0.000 1.133 439 N CA 1.245 54.194 53.050 -0.168 0.000 0.732 439 N CB -0.665 37.787 38.487 -0.058 0.000 1.107 439 N HN 0.444 nan 8.380 nan 0.000 0.559 440 R N -0.624 119.698 120.500 -0.297 0.000 2.052 440 R HA 0.502 4.845 4.340 0.005 0.000 0.224 440 R C 1.234 177.363 176.300 -0.284 0.000 1.149 440 R CA 1.852 57.810 56.100 -0.238 0.000 0.962 440 R CB -0.916 29.283 30.300 -0.168 0.000 0.856 440 R HN 0.640 nan 8.270 nan 0.000 0.433 441 E N 2.073 122.095 120.200 -0.298 0.000 2.409 441 E HA 0.503 4.856 4.350 0.005 0.000 0.259 441 E C -1.376 175.168 176.600 -0.094 0.000 0.932 441 E CA -0.785 55.500 56.400 -0.192 0.000 0.809 441 E CB 0.144 29.809 29.700 -0.058 0.000 1.341 441 E HN 0.611 nan 8.360 nan 0.000 0.405 442 H N 0.262 119.362 119.070 0.050 0.000 2.562 442 H HA 0.423 4.982 4.556 0.006 0.000 0.352 442 H C 0.320 175.730 175.328 0.137 0.000 1.125 442 H CA -0.812 55.310 56.048 0.123 0.000 1.379 442 H CB 1.680 31.489 29.762 0.078 0.000 1.464 442 H HN 0.358 nan 8.280 nan 0.000 0.563 443 V N 5.029 125.121 119.914 0.297 0.000 2.461 443 V HA 0.178 4.301 4.120 0.005 0.000 0.275 443 V C 0.672 176.811 176.094 0.075 0.000 1.047 443 V CA -0.143 62.170 62.300 0.022 0.000 0.955 443 V CB 0.608 32.265 31.823 -0.277 0.000 0.988 443 V HN 0.574 nan 8.190 nan 0.000 0.471 444 I N 3.955 124.559 120.570 0.057 0.000 2.769 444 I HA 0.752 4.926 4.170 0.005 0.000 0.298 444 I C -1.705 174.500 176.117 0.147 0.000 1.128 444 I CA -0.309 61.087 61.300 0.159 0.000 1.031 444 I CB 2.450 40.531 38.000 0.136 0.000 1.235 444 I HN 0.683 nan 8.210 nan 0.000 0.423 445 D N 4.616 125.168 120.400 0.253 0.000 2.654 445 D HA 0.787 5.430 4.640 0.005 0.000 0.231 445 D C -1.826 174.576 176.300 0.170 0.000 1.239 445 D CA -0.084 54.048 54.000 0.221 0.000 0.790 445 D CB 2.450 43.452 40.800 0.337 0.000 1.480 445 D HN 0.866 nan 8.370 nan 0.000 0.442 446 A N 0.795 123.681 122.820 0.111 0.000 2.569 446 A HA 0.916 5.239 4.320 0.005 0.000 0.290 446 A C -1.650 175.974 177.584 0.066 0.000 1.136 446 A CA -0.686 51.340 52.037 -0.019 0.000 0.710 446 A CB 1.207 20.161 19.000 -0.076 0.000 1.303 446 A HN 0.720 nan 8.150 nan 0.000 0.413 447 F N -1.688 118.269 119.950 0.011 0.000 2.713 447 F HA 0.812 5.343 4.527 0.006 0.000 0.311 447 F C -0.883 174.893 175.800 -0.039 0.000 1.141 447 F CA -1.045 56.959 58.000 0.006 0.000 0.939 447 F CB 1.170 40.197 39.000 0.044 0.000 1.325 447 F HN 0.581 nan 8.300 nan 0.000 0.453 448 R N 1.372 122.035 120.500 0.273 0.000 2.514 448 R HA 0.573 4.916 4.340 0.005 0.000 0.301 448 R C -2.776 173.604 176.300 0.133 0.000 0.962 448 R CA -1.803 54.356 56.100 0.099 0.000 0.882 448 R CB 1.802 32.100 30.300 -0.003 0.000 1.143 448 R HN 0.394 nan 8.270 nan 0.000 0.452 449 P HA -0.047 nan 4.420 nan 0.000 0.268 449 P C -0.844 176.198 177.300 -0.430 0.000 1.204 449 P CA -0.069 62.654 63.100 -0.627 0.000 0.768 449 P CB 0.488 31.592 31.700 -0.994 0.000 0.842 450 D N 2.857 123.052 120.400 -0.341 0.000 2.435 450 D HA 0.004 4.647 4.640 0.005 0.000 0.230 450 D C 1.025 177.316 176.300 -0.016 0.000 1.215 450 D CA -0.062 53.895 54.000 -0.072 0.000 0.947 450 D CB -0.086 40.751 40.800 0.061 0.000 1.048 450 D HN -0.048 nan 8.370 nan 0.000 0.512 451 V N 3.072 122.960 119.914 -0.042 0.000 2.708 451 V HA -0.312 3.811 4.120 0.005 0.000 0.264 451 V C 2.260 178.423 176.094 0.116 0.000 1.124 451 V CA 2.397 64.720 62.300 0.040 0.000 1.138 451 V CB -1.258 30.576 31.823 0.020 0.000 0.706 451 V HN 0.801 nan 8.190 nan 0.000 0.493 452 T N -4.533 110.086 114.554 0.108 0.000 3.060 452 T HA 0.133 4.486 4.350 0.005 0.000 0.249 452 T C 0.907 175.694 174.700 0.146 0.000 1.079 452 T CA 0.627 62.795 62.100 0.113 0.000 1.013 452 T CB 0.293 69.207 68.868 0.077 0.000 0.975 452 T HN 0.350 nan 8.240 nan 0.000 0.518 453 S N 1.501 117.335 115.700 0.224 0.000 2.617 453 S HA 0.354 4.827 4.470 0.005 0.000 0.269 453 S C 1.502 176.235 174.600 0.222 0.000 1.292 453 S CA -0.078 58.265 58.200 0.239 0.000 1.010 453 S CB 1.048 64.463 63.200 0.358 0.000 0.944 453 S HN 0.509 nan 8.310 nan 0.000 0.536 454 S N 2.188 117.952 115.700 0.107 0.000 2.603 454 S HA 0.049 4.523 4.470 0.005 0.000 0.220 454 S C 1.495 176.080 174.600 -0.026 0.000 0.967 454 S CA 0.510 58.740 58.200 0.049 0.000 0.920 454 S CB -0.217 62.985 63.200 0.004 0.000 0.773 454 S HN 0.534 nan 8.310 nan 0.000 0.529 455 S N 0.958 116.588 115.700 -0.117 0.000 2.453 455 S HA 0.214 4.687 4.470 0.005 0.000 0.231 455 S C 0.245 174.490 174.600 -0.590 0.000 1.005 455 S CA 0.617 58.544 58.200 -0.455 0.000 0.949 455 S CB -0.339 62.405 63.200 -0.759 0.000 0.774 455 S HN 0.723 nan 8.310 nan 0.000 0.510 456 F N 1.146 121.207 119.950 0.185 0.000 2.708 456 F HA 0.399 4.928 4.527 0.004 0.000 0.300 456 F C 0.754 176.787 175.800 0.390 0.000 1.118 456 F CA -0.610 57.584 58.000 0.323 0.000 1.307 456 F CB 0.153 39.383 39.000 0.385 0.000 0.986 456 F HN -0.061 nan 8.300 nan 0.000 0.522 457 Q N 0.706 120.694 119.800 0.312 0.000 2.199 457 Q HA 0.295 4.638 4.340 0.005 0.000 0.232 457 Q C 0.247 176.180 176.000 -0.112 0.000 0.969 457 Q CA -0.862 55.069 55.803 0.213 0.000 0.925 457 Q CB 1.078 29.859 28.738 0.071 0.000 1.198 457 Q HN 0.271 nan 8.270 nan 0.000 0.494 458 R N 1.611 121.755 120.500 -0.593 0.000 2.458 458 R HA 0.108 4.452 4.340 0.005 0.000 0.303 458 R C -2.102 173.750 176.300 -0.747 0.000 1.013 458 R CA -1.081 54.071 56.100 -1.579 0.000 1.026 458 R CB -0.135 29.169 30.300 -1.659 0.000 0.948 458 R HN 0.215 nan 8.270 nan 0.000 0.417 459 P HA -0.091 nan 4.420 nan 0.000 0.261 459 P C -0.172 176.978 177.300 -0.251 0.000 1.183 459 P CA 0.043 62.954 63.100 -0.314 0.000 0.761 459 P CB 0.910 32.476 31.700 -0.224 0.000 0.785 460 V N 2.828 122.630 119.914 -0.188 0.000 3.263 460 V HA 0.043 4.166 4.120 0.005 0.000 0.248 460 V C 0.929 176.953 176.094 -0.116 0.000 1.145 460 V CA 1.134 63.348 62.300 -0.143 0.000 1.107 460 V CB -0.477 31.275 31.823 -0.118 0.000 0.797 460 V HN 0.515 nan 8.190 nan 0.000 0.467 461 N N 0.044 118.671 118.700 -0.121 0.000 2.671 461 N HA 0.160 4.903 4.740 0.005 0.000 0.303 461 N C 0.459 175.894 175.510 -0.126 0.000 1.277 461 N CA -0.406 52.578 53.050 -0.110 0.000 0.933 461 N CB 0.868 39.293 38.487 -0.103 0.000 1.190 461 N HN -0.061 nan 8.380 nan 0.000 0.600 462 D N -0.032 120.291 120.400 -0.129 0.000 2.219 462 D HA 0.007 4.650 4.640 0.005 0.000 0.205 462 D C -0.343 175.840 176.300 -0.196 0.000 0.970 462 D CA 1.552 55.460 54.000 -0.154 0.000 0.851 462 D CB 0.344 41.047 40.800 -0.162 0.000 0.943 462 D HN 0.335 nan 8.370 nan 0.000 0.488 463 M N -0.102 119.381 119.600 -0.194 0.000 2.421 463 M HA 0.264 4.747 4.480 0.005 0.000 0.287 463 M C -0.777 175.417 176.300 -0.176 0.000 1.183 463 M CA -0.918 54.251 55.300 -0.218 0.000 0.916 463 M CB 2.327 34.771 32.600 -0.261 0.000 1.701 463 M HN -0.321 nan 8.290 nan 0.000 0.470 464 N N 1.369 119.953 118.700 -0.194 0.000 2.405 464 N HA 0.473 5.216 4.740 0.005 0.000 0.269 464 N C -0.447 174.965 175.510 -0.164 0.000 1.249 464 N CA -0.401 52.543 53.050 -0.177 0.000 0.974 464 N CB 0.789 39.154 38.487 -0.204 0.000 1.204 464 N HN 0.541 nan 8.380 nan 0.000 0.565 465 I N 1.155 121.633 120.570 -0.153 0.000 2.618 465 I HA 0.011 4.184 4.170 0.005 0.000 0.284 465 I C 1.089 177.103 176.117 -0.172 0.000 1.146 465 I CA -0.305 60.913 61.300 -0.135 0.000 1.425 465 I CB -0.552 37.377 38.000 -0.119 0.000 1.383 465 I HN 0.427 nan 8.210 nan 0.000 0.562 466 A N 5.620 128.359 122.820 -0.135 0.000 2.406 466 A HA 0.415 4.739 4.320 0.005 0.000 0.243 466 A C 0.371 177.919 177.584 -0.059 0.000 1.082 466 A CA -0.053 51.928 52.037 -0.093 0.000 0.786 466 A CB 0.554 19.529 19.000 -0.041 0.000 1.029 466 A HN 0.749 nan 8.150 nan 0.000 0.495 467 S N -0.212 115.556 115.700 0.113 0.000 2.543 467 S HA 0.735 5.208 4.470 0.005 0.000 0.271 467 S C -0.057 174.692 174.600 0.248 0.000 1.148 467 S CA 0.494 58.807 58.200 0.188 0.000 0.914 467 S CB 1.169 64.382 63.200 0.021 0.000 1.096 467 S HN 2.281 nan 8.310 nan 0.000 0.471 468 G N 1.773 110.675 108.800 0.171 0.000 2.649 468 G HA2 0.248 4.211 3.960 0.005 0.000 0.078 468 G HA3 0.248 4.211 3.960 0.005 0.000 0.078 468 G C -1.343 173.441 174.900 -0.194 0.000 1.110 468 G CA 0.320 45.319 45.100 -0.169 0.000 1.269 468 G HN 1.050 nan 8.290 nan 0.000 0.581 469 C N 3.162 122.253 119.300 -0.347 0.000 2.409 469 C HA 0.501 4.965 4.460 0.005 0.000 0.297 469 C C -0.813 173.968 174.990 -0.347 0.000 1.083 469 C CA -0.707 58.202 59.018 -0.181 0.000 1.515 469 C CB 1.372 29.176 27.740 0.106 0.000 1.869 469 C HN 0.547 nan 8.230 nan 0.000 0.413 470 P HA -0.105 nan 4.420 nan 0.000 0.218 470 P C 0.501 177.836 177.300 0.058 0.000 1.149 470 P CA 1.326 64.398 63.100 -0.048 0.000 0.817 470 P CB 0.423 32.203 31.700 0.133 0.000 0.785 471 L N -1.287 120.006 121.223 0.116 0.000 3.073 471 L HA 0.233 4.577 4.340 0.005 0.000 0.242 471 L C 1.695 178.727 176.870 0.270 0.000 1.317 471 L CA -0.604 54.416 54.840 0.300 0.000 1.081 471 L CB -0.604 41.597 42.059 0.237 0.000 1.456 471 L HN -0.200 nan 8.230 nan 0.000 0.525 472 F N 0.827 120.800 119.950 0.038 0.000 2.091 472 F HA -0.181 4.349 4.527 0.006 0.000 0.299 472 F C 0.897 176.661 175.800 -0.060 0.000 1.103 472 F CA 0.658 58.652 58.000 -0.010 0.000 1.228 472 F CB 0.165 39.148 39.000 -0.028 0.000 0.984 472 F HN 0.284 nan 8.300 nan 0.000 0.477 473 C N 0.728 119.873 119.300 -0.257 0.000 2.931 473 C HA 0.451 4.915 4.460 0.005 0.000 0.370 473 C C -2.739 171.968 174.990 -0.471 0.000 1.071 473 C CA -1.618 57.102 59.018 -0.495 0.000 1.266 473 C CB 1.013 28.412 27.740 -0.569 0.000 1.691 473 C HN 0.079 nan 8.230 nan 0.000 0.511 474 P HA 0.102 nan 4.420 nan 0.000 0.268 474 P C 0.690 177.869 177.300 -0.201 0.000 1.204 474 P CA 0.162 62.942 63.100 -0.534 0.000 0.768 474 P CB 0.768 32.221 31.700 -0.412 0.000 0.842 475 V N 2.926 122.812 119.914 -0.046 0.000 2.295 475 V HA -0.270 3.853 4.120 0.005 0.000 0.246 475 V C 2.307 178.404 176.094 0.005 0.000 1.049 475 V CA 2.765 65.074 62.300 0.016 0.000 1.024 475 V CB -1.452 30.408 31.823 0.062 0.000 0.648 475 V HN 0.703 nan 8.190 nan 0.000 0.447 476 S N 0.162 115.861 115.700 -0.002 0.000 2.420 476 S HA -0.316 4.158 4.470 0.005 0.000 0.237 476 S C 1.862 176.455 174.600 -0.013 0.000 1.023 476 S CA 1.839 60.041 58.200 0.002 0.000 0.991 476 S CB -0.648 62.553 63.200 0.001 0.000 0.792 476 S HN 0.629 nan 8.310 nan 0.000 0.488 477 K N 1.053 121.415 120.400 -0.064 0.000 2.633 477 K HA 0.043 4.366 4.320 0.005 0.000 0.193 477 K C 1.444 178.008 176.600 -0.060 0.000 1.033 477 K CA 1.177 57.405 56.287 -0.098 0.000 0.980 477 K CB -0.277 32.085 32.500 -0.231 0.000 0.800 477 K HN 0.835 nan 8.250 nan 0.000 0.493 478 M N -4.279 115.325 119.600 0.006 0.000 1.899 478 M HA 0.187 4.671 4.480 0.005 0.000 0.358 478 M C 0.455 176.827 176.300 0.120 0.000 0.844 478 M CA -0.332 55.011 55.300 0.072 0.000 1.164 478 M CB 0.337 32.975 32.600 0.063 0.000 2.268 478 M HN -0.197 nan 8.290 nan 0.000 0.789 479 E N 2.232 122.491 120.200 0.099 0.000 2.516 479 E HA 0.277 4.630 4.350 0.005 0.000 0.199 479 E C 0.775 177.416 176.600 0.068 0.000 1.069 479 E CA 0.600 57.056 56.400 0.093 0.000 0.876 479 E CB 0.241 29.978 29.700 0.062 0.000 0.843 479 E HN 0.624 nan 8.360 nan 0.000 0.530 480 A N 0.736 123.594 122.820 0.063 0.000 3.837 480 A HA 0.412 4.735 4.320 0.005 0.000 0.159 480 A C -0.094 177.522 177.584 0.054 0.000 1.157 480 A CA -0.520 51.546 52.037 0.049 0.000 0.890 480 A CB 0.626 19.648 19.000 0.037 0.000 1.553 480 A HN -0.008 nan 8.150 nan 0.000 0.642 481 K N 1.334 121.760 120.400 0.043 0.000 2.183 481 K HA 0.218 4.541 4.320 0.005 0.000 0.272 481 K C -0.469 176.159 176.600 0.047 0.000 1.113 481 K CA 0.009 56.319 56.287 0.038 0.000 0.949 481 K CB -0.542 31.973 32.500 0.025 0.000 1.365 481 K HN 0.771 nan 8.250 nan 0.000 0.420 482 N N -0.198 118.539 118.700 0.062 0.000 2.761 482 N HA 0.220 4.963 4.740 0.005 0.000 0.283 482 N C -0.242 175.284 175.510 0.026 0.000 1.377 482 N CA -1.005 52.098 53.050 0.088 0.000 0.791 482 N CB 1.533 40.151 38.487 0.218 0.000 1.540 482 N HN 0.157 nan 8.380 nan 0.000 0.539 483 S N -1.771 113.896 115.700 -0.056 0.000 2.593 483 S HA 0.185 4.659 4.470 0.005 0.000 0.236 483 S C 0.045 174.479 174.600 -0.277 0.000 0.991 483 S CA -0.552 57.543 58.200 -0.176 0.000 0.963 483 S CB -0.690 62.368 63.200 -0.237 0.000 0.865 483 S HN 0.592 nan 8.310 nan 0.000 0.488 484 Y N 1.183 121.457 120.300 -0.044 0.000 2.476 484 Y HA 0.372 4.925 4.550 0.005 0.000 0.283 484 Y C 0.790 176.608 175.900 -0.137 0.000 1.109 484 Y CA -0.151 57.911 58.100 -0.064 0.000 1.246 484 Y CB 0.300 38.710 38.460 -0.083 0.000 1.068 484 Y HN 0.151 nan 8.280 nan 0.000 0.552 485 V N 1.759 121.661 119.914 -0.020 0.000 2.398 485 V HA 0.500 4.623 4.120 0.005 0.000 0.286 485 V C -0.337 175.731 176.094 -0.042 0.000 1.026 485 V CA -0.886 61.331 62.300 -0.140 0.000 0.868 485 V CB 1.604 33.334 31.823 -0.155 0.000 0.982 485 V HN 0.100 nan 8.190 nan 0.000 0.443 486 R N 2.822 123.306 120.500 -0.027 0.000 2.604 486 R HA 0.341 4.685 4.340 0.005 0.000 0.270 486 R C -0.853 175.461 176.300 0.023 0.000 1.052 486 R CA -0.478 55.629 56.100 0.012 0.000 0.902 486 R CB 1.572 31.888 30.300 0.027 0.000 1.233 486 R HN 0.794 nan 8.270 nan 0.000 0.455 487 D N 2.259 122.674 120.400 0.026 0.000 2.955 487 D HA -0.233 4.410 4.640 0.005 0.000 0.226 487 D C -0.463 175.851 176.300 0.023 0.000 1.178 487 D CA 1.998 56.015 54.000 0.028 0.000 0.808 487 D CB -0.702 40.120 40.800 0.037 0.000 1.099 487 D HN 0.920 nan 8.370 nan 0.000 0.421 488 D N -1.645 118.774 120.400 0.031 0.000 2.746 488 D HA -0.157 4.486 4.640 0.005 0.000 0.236 488 D C -0.618 175.701 176.300 0.032 0.000 1.129 488 D CA 1.386 55.424 54.000 0.064 0.000 0.691 488 D CB -0.980 39.859 40.800 0.065 0.000 1.077 488 D HN 0.739 nan 8.370 nan 0.000 0.432 489 A N -0.170 122.611 122.820 -0.065 0.000 2.589 489 A HA 0.735 5.058 4.320 0.005 0.000 0.296 489 A C -0.361 177.026 177.584 -0.329 0.000 1.062 489 A CA -0.462 51.454 52.037 -0.201 0.000 0.686 489 A CB 1.199 20.049 19.000 -0.251 0.000 1.282 489 A HN 0.704 nan 8.150 nan 0.000 0.404 490 I N -2.332 117.952 120.570 -0.476 0.000 3.002 490 I HA 0.946 5.119 4.170 0.005 0.000 0.310 490 I C -1.526 174.295 176.117 -0.492 0.000 1.087 490 I CA -1.134 59.938 61.300 -0.380 0.000 1.017 490 I CB 2.153 39.875 38.000 -0.463 0.000 1.226 490 I HN 0.408 nan 8.210 nan 0.000 0.443 491 F N 3.762 123.628 119.950 -0.140 0.000 2.518 491 F HA 0.608 5.137 4.527 0.005 0.000 0.323 491 F C -0.331 175.428 175.800 -0.069 0.000 1.129 491 F CA -0.735 57.196 58.000 -0.115 0.000 0.920 491 F CB 1.825 40.768 39.000 -0.095 0.000 1.160 491 F HN 0.158 nan 8.300 nan 0.000 0.440 492 I N 2.787 123.420 120.570 0.104 0.000 2.460 492 I HA 0.413 4.586 4.170 0.005 0.000 0.298 492 I C -0.379 175.826 176.117 0.145 0.000 0.989 492 I CA -0.901 60.485 61.300 0.143 0.000 1.173 492 I CB 1.894 40.007 38.000 0.189 0.000 1.338 492 I HN 0.576 nan 8.210 nan 0.000 0.456 493 K N 3.845 124.310 120.400 0.108 0.000 2.324 493 K HA 0.820 5.143 4.320 0.005 0.000 0.253 493 K C -1.346 175.301 176.600 0.079 0.000 0.932 493 K CA -0.522 55.796 56.287 0.051 0.000 0.799 493 K CB 2.322 34.815 32.500 -0.011 0.000 1.154 493 K HN 0.776 nan 8.250 nan 0.000 0.425 494 A N 4.837 127.697 122.820 0.066 0.000 2.356 494 A HA 0.673 4.996 4.320 0.005 0.000 0.310 494 A C -1.066 176.558 177.584 0.068 0.000 1.075 494 A CA -0.801 51.294 52.037 0.097 0.000 0.746 494 A CB 0.594 19.711 19.000 0.195 0.000 1.221 494 A HN 0.708 nan 8.150 nan 0.000 0.443 495 I N 3.014 123.622 120.570 0.065 0.000 2.468 495 I HA 0.276 4.449 4.170 0.005 0.000 0.284 495 I C -0.880 175.262 176.117 0.042 0.000 1.038 495 I CA -0.756 60.581 61.300 0.061 0.000 1.083 495 I CB 1.978 39.992 38.000 0.023 0.000 1.223 495 I HN 0.297 nan 8.210 nan 0.000 0.443 496 V N 5.009 124.992 119.914 0.116 0.000 2.364 496 V HA 0.131 4.254 4.120 0.005 0.000 0.272 496 V C 0.397 176.518 176.094 0.045 0.000 1.036 496 V CA -0.492 61.851 62.300 0.071 0.000 0.880 496 V CB 1.410 33.351 31.823 0.198 0.000 0.991 496 V HN 0.687 nan 8.190 nan 0.000 0.460 497 D N 4.306 124.688 120.400 -0.031 0.000 2.458 497 D HA 0.043 4.686 4.640 0.005 0.000 0.243 497 D C 0.567 176.856 176.300 -0.018 0.000 1.146 497 D CA 0.099 54.079 54.000 -0.033 0.000 0.877 497 D CB 1.168 41.921 40.800 -0.077 0.000 1.176 497 D HN 0.500 nan 8.370 nan 0.000 0.461 498 L N 3.208 124.438 121.223 0.011 0.000 2.653 498 L HA 0.073 4.416 4.340 0.005 0.000 0.231 498 L C 0.870 177.742 176.870 0.004 0.000 1.153 498 L CA -0.176 54.681 54.840 0.029 0.000 0.933 498 L CB 0.009 42.108 42.059 0.066 0.000 1.175 498 L HN 0.273 nan 8.230 nan 0.000 0.473 499 T N 0.952 115.492 114.554 -0.023 0.000 2.871 499 T HA 0.222 4.575 4.350 0.005 0.000 0.296 499 T C 1.286 175.965 174.700 -0.035 0.000 0.998 499 T CA 1.158 63.241 62.100 -0.028 0.000 1.162 499 T CB 0.871 69.714 68.868 -0.042 0.000 0.947 499 T HN 0.640 nan 8.240 nan 0.000 0.536 500 G N 2.426 111.214 108.800 -0.020 0.000 2.217 500 G HA2 -0.200 3.764 3.960 0.005 0.000 0.246 500 G HA3 -0.200 3.764 3.960 0.005 0.000 0.246 500 G C 0.081 174.978 174.900 -0.005 0.000 0.990 500 G CA -0.079 45.009 45.100 -0.021 0.000 0.627 500 G HN 0.636 nan 8.290 nan 0.000 0.522 501 L N 0.000 121.231 121.223 0.013 0.000 2.949 501 L HA 0.000 4.343 4.340 0.005 0.000 0.249 501 L CA 0.000 54.862 54.840 0.036 0.000 0.813 501 L CB 0.000 42.106 42.059 0.078 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502