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_E DATA FIRST_RESID 316 DATA SEQUENCE ALSSKVQQLE RSIGLKDLAM ADLEQKVLEM EASTYDGVFI WKISDFARKR DATA SEQUENCE QEAVAGRIPA IFSPAFYTSR YGYKMCLRIY LNGDGTGRGT HLSLFFVVMK DATA SEQUENCE GPNDALLRWP FNQKVTLMLL DQNNREHVID AFRPDVTSSS FQRPVNDMNI DATA SEQUENCE ASGCPLFCPV SKMEAKNSYV RDDAIFIKAI VDLTGL 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 316 A HA 0.000 nan 4.320 nan 0.000 0.244 316 A C 0.000 177.584 177.584 0.000 0.000 1.274 316 A CA 0.000 52.037 52.037 0.000 0.000 0.836 316 A CB 0.000 19.000 19.000 0.000 0.000 0.831 317 L N 0.178 121.401 121.223 0.000 0.000 1.971 317 L HA 0.174 4.513 4.340 -0.001 0.000 0.215 317 L C 3.098 179.968 176.870 0.000 0.000 1.072 317 L CA 3.903 58.744 54.840 0.001 0.000 0.758 317 L CB -2.328 39.731 42.059 0.001 0.000 0.889 317 L HN 1.434 nan 8.230 nan 0.000 0.433 318 S N -0.430 115.270 115.700 0.000 0.000 2.377 318 S HA -0.196 4.274 4.470 -0.001 0.000 0.224 318 S C 2.635 177.235 174.600 0.000 0.000 1.042 318 S CA 3.814 62.014 58.200 0.000 0.000 1.086 318 S CB -1.224 61.976 63.200 0.000 0.000 0.995 318 S HN 1.465 nan 8.310 nan 0.000 0.428 319 S N 1.203 116.903 115.700 0.000 0.000 2.368 319 S HA -0.091 4.379 4.470 -0.001 0.000 0.226 319 S C 2.315 176.915 174.600 0.000 0.000 1.044 319 S CA 3.621 61.821 58.200 0.000 0.000 1.062 319 S CB -1.224 61.976 63.200 -0.000 0.000 0.931 319 S HN 1.042 nan 8.310 nan 0.000 0.440 320 K N 0.558 120.958 120.400 0.000 0.000 1.991 320 K HA 0.236 4.556 4.320 -0.001 0.000 0.212 320 K C 2.669 179.269 176.600 0.001 0.000 1.049 320 K CA 2.316 58.603 56.287 0.000 0.000 0.932 320 K CB -1.985 30.515 32.500 0.001 0.000 0.717 320 K HN 1.175 nan 8.250 nan 0.000 0.441 321 V N 0.670 120.585 119.914 0.001 0.000 2.324 321 V HA -0.264 3.855 4.120 -0.001 0.000 0.250 321 V C 2.841 178.936 176.094 0.001 0.000 1.060 321 V CA 4.191 66.491 62.300 0.001 0.000 1.042 321 V CB -1.802 30.022 31.823 0.001 0.000 0.650 321 V HN 0.750 nan 8.190 nan 0.000 0.450 322 Q N -0.942 118.858 119.800 0.000 0.000 2.045 322 Q HA -0.312 4.027 4.340 -0.001 0.000 0.206 322 Q C 2.320 178.320 176.000 0.000 0.000 0.991 322 Q CA 4.316 60.120 55.803 0.000 0.000 0.851 322 Q CB -1.437 27.301 28.738 0.000 0.000 0.911 322 Q HN 1.281 nan 8.270 nan 0.000 0.418 323 Q N -0.490 119.310 119.800 0.000 0.000 2.061 323 Q HA 0.125 4.464 4.340 -0.001 0.000 0.204 323 Q C 2.706 178.706 176.000 0.001 0.000 0.984 323 Q CA 3.513 59.316 55.803 0.000 0.000 0.846 323 Q CB -1.686 27.053 28.738 0.000 0.000 0.902 323 Q HN 1.527 nan 8.270 nan 0.000 0.421 324 L N 0.222 121.445 121.223 0.001 0.000 2.127 324 L HA 0.103 4.443 4.340 -0.001 0.000 0.211 324 L C 2.631 179.502 176.870 0.001 0.000 1.089 324 L CA 3.139 57.980 54.840 0.001 0.000 0.757 324 L CB -2.179 39.881 42.059 0.001 0.000 0.899 324 L HN 0.829 nan 8.230 nan 0.000 0.434 325 E N -0.383 119.817 120.200 0.001 0.000 2.072 325 E HA -0.219 4.130 4.350 -0.001 0.000 0.191 325 E C 2.365 178.965 176.600 0.001 0.000 0.985 325 E CA 1.072 57.472 56.400 0.001 0.000 0.801 325 E CB -0.588 29.113 29.700 0.001 0.000 0.750 325 E HN 0.798 nan 8.360 nan 0.000 0.452 326 R N -0.002 120.498 120.500 0.001 0.000 2.189 326 R HA 0.008 4.347 4.340 -0.001 0.000 0.218 326 R C 2.674 178.974 176.300 0.001 0.000 1.074 326 R CA 1.205 57.305 56.100 0.000 0.000 0.991 326 R CB -0.036 30.264 30.300 -0.000 0.000 0.883 326 R HN 0.379 nan 8.270 nan 0.000 0.457 327 S N 0.896 116.597 115.700 0.001 0.000 2.357 327 S HA -0.026 4.444 4.470 -0.001 0.000 0.221 327 S C 1.890 176.491 174.600 0.002 0.000 1.031 327 S CA 0.838 59.039 58.200 0.001 0.000 0.982 327 S CB -0.032 63.169 63.200 0.001 0.000 0.853 327 S HN 0.222 nan 8.310 nan 0.000 0.458 328 I N 1.657 122.228 120.570 0.002 0.000 2.361 328 I HA -0.119 4.051 4.170 -0.001 0.000 0.251 328 I C 2.583 178.702 176.117 0.002 0.000 1.133 328 I CA 1.030 62.331 61.300 0.002 0.000 1.413 328 I CB -0.819 37.183 38.000 0.003 0.000 1.073 328 I HN 0.351 nan 8.210 nan 0.000 0.424 329 G N 1.297 110.098 108.800 0.002 0.000 2.404 329 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.215 329 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.215 329 G C 1.700 176.601 174.900 0.001 0.000 1.174 329 G CA 0.343 45.444 45.100 0.002 0.000 0.780 329 G HN 0.238 nan 8.290 nan 0.000 0.537 330 L N 0.952 122.175 121.223 0.001 0.000 2.046 330 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 330 L C 3.534 180.405 176.870 0.002 0.000 1.077 330 L CA 1.833 56.673 54.840 0.001 0.000 0.747 330 L CB -0.705 41.355 42.059 0.000 0.000 0.896 330 L HN 0.390 nan 8.230 nan 0.000 0.432 331 K N 0.494 120.895 120.400 0.002 0.000 1.987 331 K HA -0.279 4.040 4.320 -0.001 0.000 0.216 331 K C 1.934 178.536 176.600 0.004 0.000 1.051 331 K CA 2.421 58.710 56.287 0.003 0.000 0.942 331 K CB -2.161 30.341 32.500 0.003 0.000 0.722 331 K HN 0.534 nan 8.250 nan 0.000 0.444 332 D N -0.013 120.390 120.400 0.004 0.000 2.203 332 D HA 0.104 4.744 4.640 -0.001 0.000 0.199 332 D C 2.396 178.699 176.300 0.004 0.000 0.997 332 D CA 3.124 57.127 54.000 0.005 0.000 0.863 332 D CB -1.001 39.802 40.800 0.005 0.000 0.928 332 D HN 0.785 nan 8.370 nan 0.000 0.458 333 L N -0.083 121.142 121.223 0.003 0.000 2.044 333 L HA 0.522 4.862 4.340 -0.001 0.000 0.205 333 L C 3.209 180.080 176.870 0.003 0.000 1.075 333 L CA 2.299 57.141 54.840 0.002 0.000 0.747 333 L CB -1.553 40.506 42.059 0.000 0.000 0.903 333 L HN 0.689 nan 8.230 nan 0.000 0.435 334 A N -1.268 121.554 122.820 0.003 0.000 1.933 334 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 334 A C 2.465 180.052 177.584 0.005 0.000 1.175 334 A CA 2.077 54.116 52.037 0.003 0.000 0.628 334 A CB -0.478 18.524 19.000 0.003 0.000 0.814 334 A HN 0.743 nan 8.150 nan 0.000 0.444 335 M N -0.803 118.801 119.600 0.006 0.000 2.288 335 M HA -0.003 4.477 4.480 -0.001 0.000 0.266 335 M C 2.250 178.556 176.300 0.010 0.000 1.072 335 M CA 1.200 56.505 55.300 0.009 0.000 1.132 335 M CB -0.180 32.425 32.600 0.009 0.000 1.386 335 M HN 0.438 nan 8.290 nan 0.000 0.432 336 A N 0.263 123.088 122.820 0.009 0.000 1.877 336 A HA -0.244 4.076 4.320 -0.001 0.000 0.216 336 A C 1.933 179.523 177.584 0.009 0.000 1.186 336 A CA 2.148 54.191 52.037 0.010 0.000 0.620 336 A CB -1.110 17.894 19.000 0.007 0.000 0.822 336 A HN 0.626 nan 8.150 nan 0.000 0.443 337 D N -0.286 120.117 120.400 0.006 0.000 2.117 337 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 337 D C 1.945 178.250 176.300 0.008 0.000 0.987 337 D CA 1.241 55.243 54.000 0.005 0.000 0.829 337 D CB -0.122 40.679 40.800 0.001 0.000 0.961 337 D HN 0.409 nan 8.370 nan 0.000 0.460 338 L N 0.787 122.016 121.223 0.009 0.000 2.046 338 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 338 L C 2.443 179.323 176.870 0.017 0.000 1.077 338 L CA 1.354 56.201 54.840 0.012 0.000 0.747 338 L CB -0.311 41.756 42.059 0.012 0.000 0.896 338 L HN 0.067 nan 8.230 nan 0.000 0.432 339 E N -0.609 119.602 120.200 0.017 0.000 2.118 339 E HA -0.308 4.042 4.350 -0.001 0.000 0.195 339 E C 2.217 178.833 176.600 0.026 0.000 0.992 339 E CA 1.789 58.203 56.400 0.022 0.000 0.804 339 E CB 0.060 29.772 29.700 0.021 0.000 0.741 339 E HN 0.668 nan 8.360 nan 0.000 0.458 340 Q N 1.066 120.879 119.800 0.022 0.000 2.119 340 Q HA -0.163 4.176 4.340 -0.001 0.000 0.201 340 Q C 1.865 177.879 176.000 0.023 0.000 0.972 340 Q CA 1.918 57.734 55.803 0.023 0.000 0.847 340 Q CB -0.572 28.175 28.738 0.015 0.000 0.903 340 Q HN 0.105 nan 8.270 nan 0.000 0.433 341 K N 0.124 120.536 120.400 0.019 0.000 2.063 341 K HA -0.066 4.254 4.320 -0.001 0.000 0.208 341 K C 1.842 178.461 176.600 0.032 0.000 1.048 341 K CA 1.762 58.061 56.287 0.021 0.000 0.928 341 K CB -0.616 31.894 32.500 0.017 0.000 0.713 341 K HN 0.326 nan 8.250 nan 0.000 0.442 342 V N 0.777 120.711 119.914 0.034 0.000 2.809 342 V HA -0.138 3.982 4.120 -0.001 0.000 0.256 342 V C 1.898 178.023 176.094 0.052 0.000 1.080 342 V CA 1.027 63.352 62.300 0.041 0.000 1.102 342 V CB -0.388 31.457 31.823 0.037 0.000 0.705 342 V HN 0.182 nan 8.190 nan 0.000 0.475 343 L N -0.268 120.986 121.223 0.051 0.000 2.179 343 L HA -0.018 4.321 4.340 -0.001 0.000 0.208 343 L C 2.367 179.281 176.870 0.073 0.000 1.096 343 L CA 1.496 56.375 54.840 0.065 0.000 0.779 343 L CB -0.769 41.328 42.059 0.063 0.000 0.922 343 L HN 0.371 nan 8.230 nan 0.000 0.443 344 E N -0.757 119.477 120.200 0.056 0.000 2.015 344 E HA -0.232 4.118 4.350 -0.001 0.000 0.191 344 E C 2.225 178.870 176.600 0.076 0.000 0.991 344 E CA 1.324 57.754 56.400 0.050 0.000 0.802 344 E CB -0.286 29.427 29.700 0.022 0.000 0.759 344 E HN 0.394 nan 8.360 nan 0.000 0.447 345 M N 0.831 120.478 119.600 0.079 0.000 2.106 345 M HA -0.228 4.252 4.480 -0.001 0.000 0.259 345 M C 2.422 178.792 176.300 0.117 0.000 1.068 345 M CA 1.451 56.811 55.300 0.101 0.000 1.100 345 M CB -0.256 32.395 32.600 0.084 0.000 1.351 345 M HN 0.113 nan 8.290 nan 0.000 0.404 346 E N 0.100 120.362 120.200 0.103 0.000 2.265 346 E HA -0.162 4.188 4.350 -0.001 0.000 0.196 346 E C 1.625 178.307 176.600 0.136 0.000 0.996 346 E CA 1.182 57.647 56.400 0.108 0.000 0.832 346 E CB 0.137 29.891 29.700 0.089 0.000 0.756 346 E HN 0.516 nan 8.360 nan 0.000 0.491 347 A N 0.657 123.576 122.820 0.164 0.000 2.115 347 A HA 0.092 4.412 4.320 -0.001 0.000 0.211 347 A C 1.158 178.940 177.584 0.330 0.000 1.169 347 A CA 0.332 52.519 52.037 0.250 0.000 0.787 347 A CB 0.004 19.182 19.000 0.296 0.000 0.858 347 A HN 0.295 nan 8.150 nan 0.000 0.474 348 S N 0.773 116.595 115.700 0.202 0.000 2.568 348 S HA 0.403 4.873 4.470 -0.001 0.000 0.282 348 S C 0.268 174.930 174.600 0.103 0.000 1.338 348 S CA 0.412 58.686 58.200 0.123 0.000 1.045 348 S CB 0.345 63.580 63.200 0.059 0.000 0.873 348 S HN 0.845 nan 8.310 nan 0.000 0.516 349 T N -1.094 113.479 114.554 0.032 0.000 2.901 349 T HA 0.614 4.964 4.350 -0.001 0.000 0.293 349 T C -1.057 173.551 174.700 -0.154 0.000 1.084 349 T CA -0.776 61.367 62.100 0.071 0.000 1.008 349 T CB 0.940 69.925 68.868 0.196 0.000 1.170 349 T HN 0.622 nan 8.240 nan 0.000 0.509 350 Y N 0.300 120.730 120.300 0.217 0.000 2.696 350 Y HA 0.300 4.850 4.550 -0.001 0.000 0.255 350 Y C 0.367 176.368 175.900 0.169 0.000 1.103 350 Y CA -0.947 57.271 58.100 0.196 0.000 1.126 350 Y CB 0.517 39.004 38.460 0.045 0.000 1.197 350 Y HN 0.811 nan 8.280 nan 0.000 0.574 351 D N -2.091 118.471 120.400 0.271 0.000 2.620 351 D HA 0.244 4.884 4.640 -0.001 0.000 0.260 351 D C 1.546 177.965 176.300 0.198 0.000 1.367 351 D CA 0.230 54.353 54.000 0.206 0.000 0.805 351 D CB 0.219 41.108 40.800 0.150 0.000 1.096 351 D HN 0.270 nan 8.370 nan 0.000 0.488 352 G N -0.250 108.713 108.800 0.273 0.000 2.189 352 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.267 352 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.267 352 G C 0.064 175.065 174.900 0.168 0.000 0.975 352 G CA 0.539 45.817 45.100 0.297 0.000 0.644 352 G HN 0.445 nan 8.290 nan 0.000 0.537 353 V N 0.269 120.228 119.914 0.074 0.000 2.513 353 V HA 0.822 4.941 4.120 -0.001 0.000 0.299 353 V C -0.500 175.527 176.094 -0.112 0.000 1.035 353 V CA -0.695 61.589 62.300 -0.027 0.000 0.889 353 V CB 1.821 33.647 31.823 0.005 0.000 0.988 353 V HN 0.491 nan 8.190 nan 0.000 0.440 354 F N 5.357 125.037 119.950 -0.450 0.000 2.588 354 F HA 0.651 5.178 4.527 -0.001 0.000 0.318 354 F C -1.009 174.662 175.800 -0.216 0.000 1.155 354 F CA -0.744 56.952 58.000 -0.506 0.000 0.967 354 F CB 1.446 39.654 39.000 -1.319 0.000 1.236 354 F HN 0.349 nan 8.300 nan 0.000 0.455 355 I N 5.767 125.895 120.570 -0.737 0.000 2.390 355 I HA 0.138 4.308 4.170 -0.001 0.000 0.283 355 I C -1.472 174.315 176.117 -0.549 0.000 1.016 355 I CA -0.573 60.460 61.300 -0.445 0.000 1.151 355 I CB 0.851 38.749 38.000 -0.171 0.000 1.293 355 I HN 0.581 nan 8.210 nan 0.000 0.458 356 W N 8.726 129.676 121.300 -0.583 0.000 2.316 356 W HA 0.329 4.989 4.660 -0.001 0.000 0.308 356 W C -0.234 176.193 176.519 -0.153 0.000 1.106 356 W CA -1.343 55.797 57.345 -0.340 0.000 1.262 356 W CB 0.777 30.238 29.460 0.002 0.000 1.233 356 W HN 0.315 nan 8.180 nan 0.000 0.447 357 K N 7.412 127.775 120.400 -0.062 0.000 2.234 357 K HA 0.389 4.709 4.320 -0.001 0.000 0.277 357 K C -0.726 175.612 176.600 -0.437 0.000 1.038 357 K CA -0.441 55.578 56.287 -0.446 0.000 0.888 357 K CB 0.434 32.663 32.500 -0.451 0.000 1.091 357 K HN 0.532 nan 8.250 nan 0.000 0.467 358 I N 3.797 124.035 120.570 -0.553 0.000 2.306 358 I HA 0.115 4.285 4.170 -0.001 0.000 0.288 358 I C -0.099 175.886 176.117 -0.219 0.000 1.036 358 I CA -0.417 60.651 61.300 -0.387 0.000 1.221 358 I CB 1.566 39.332 38.000 -0.390 0.000 1.385 358 I HN 0.548 nan 8.210 nan 0.000 0.472 359 S N 3.763 119.384 115.700 -0.131 0.000 2.693 359 S HA 0.227 4.697 4.470 -0.001 0.000 0.276 359 S C 0.052 174.648 174.600 -0.006 0.000 1.192 359 S CA -0.438 57.721 58.200 -0.070 0.000 0.994 359 S CB 0.795 63.963 63.200 -0.053 0.000 1.012 359 S HN 0.728 nan 8.310 nan 0.000 0.550 360 D N -0.027 120.384 120.400 0.019 0.000 2.772 360 D HA -0.172 4.468 4.640 -0.001 0.000 0.233 360 D C 0.156 176.478 176.300 0.037 0.000 1.143 360 D CA 0.355 54.370 54.000 0.025 0.000 0.700 360 D CB -1.520 39.282 40.800 0.002 0.000 1.076 360 D HN 0.460 nan 8.370 nan 0.000 0.430 361 F N 0.871 120.780 119.950 -0.068 0.000 2.087 361 F HA -0.264 4.262 4.527 -0.000 0.000 0.299 361 F C 2.233 178.009 175.800 -0.039 0.000 1.100 361 F CA 2.502 60.461 58.000 -0.068 0.000 1.226 361 F CB -0.518 38.443 39.000 -0.064 0.000 0.983 361 F HN 0.184 nan 8.300 nan 0.000 0.479 362 A N 0.636 123.425 122.820 -0.051 0.000 1.849 362 A HA -0.287 4.032 4.320 -0.001 0.000 0.217 362 A C 2.427 179.904 177.584 -0.179 0.000 1.202 362 A CA 2.201 54.158 52.037 -0.132 0.000 0.629 362 A CB -1.201 17.800 19.000 0.002 0.000 0.834 362 A HN 0.495 nan 8.150 nan 0.000 0.447 363 R N -0.001 120.439 120.500 -0.100 0.000 2.112 363 R HA -0.217 4.122 4.340 -0.001 0.000 0.242 363 R C 2.093 178.319 176.300 -0.123 0.000 1.137 363 R CA 2.229 58.278 56.100 -0.085 0.000 0.944 363 R CB -0.322 29.950 30.300 -0.047 0.000 0.857 363 R HN 0.572 nan 8.270 nan 0.000 0.435 364 K N -0.383 119.923 120.400 -0.155 0.000 2.283 364 K HA -0.094 4.225 4.320 -0.001 0.000 0.202 364 K C 2.245 178.693 176.600 -0.254 0.000 1.048 364 K CA 0.521 56.707 56.287 -0.167 0.000 0.948 364 K CB -0.080 32.336 32.500 -0.140 0.000 0.742 364 K HN 0.076 nan 8.250 nan 0.000 0.458 365 R N 1.285 121.538 120.500 -0.412 0.000 2.073 365 R HA -0.055 4.284 4.340 -0.001 0.000 0.229 365 R C 2.048 178.213 176.300 -0.225 0.000 1.120 365 R CA 1.380 57.202 56.100 -0.465 0.000 0.967 365 R CB -0.080 29.798 30.300 -0.704 0.000 0.862 365 R HN 0.230 nan 8.270 nan 0.000 0.436 366 Q N 0.811 120.508 119.800 -0.171 0.000 2.020 366 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 366 Q C 1.901 177.858 176.000 -0.072 0.000 0.982 366 Q CA 1.508 57.253 55.803 -0.096 0.000 0.838 366 Q CB -0.241 28.453 28.738 -0.073 0.000 0.899 366 Q HN 0.497 nan 8.270 nan 0.000 0.423 367 E N 0.552 120.708 120.200 -0.075 0.000 2.273 367 E HA -0.193 4.156 4.350 -0.001 0.000 0.198 367 E C 1.745 178.318 176.600 -0.046 0.000 1.002 367 E CA 0.973 57.341 56.400 -0.052 0.000 0.828 367 E CB -0.085 29.584 29.700 -0.052 0.000 0.747 367 E HN 0.319 nan 8.360 nan 0.000 0.491 368 A N 0.788 123.572 122.820 -0.061 0.000 1.855 368 A HA -0.061 4.259 4.320 -0.001 0.000 0.213 368 A C 2.494 180.070 177.584 -0.013 0.000 1.195 368 A CA 0.708 52.724 52.037 -0.035 0.000 0.610 368 A CB -0.460 18.513 19.000 -0.045 0.000 0.837 368 A HN 0.110 nan 8.150 nan 0.000 0.444 369 V N 0.133 120.032 119.914 -0.026 0.000 2.407 369 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 369 V C 2.738 178.827 176.094 -0.007 0.000 1.055 369 V CA 1.794 64.087 62.300 -0.011 0.000 1.049 369 V CB -1.076 30.736 31.823 -0.019 0.000 0.662 369 V HN 0.566 nan 8.190 nan 0.000 0.455 370 A N -0.414 122.397 122.820 -0.015 0.000 2.252 370 A HA 0.371 4.691 4.320 -0.001 0.000 0.207 370 A C 2.070 179.651 177.584 -0.005 0.000 1.194 370 A CA 0.930 52.961 52.037 -0.010 0.000 0.809 370 A CB -0.851 18.140 19.000 -0.015 0.000 0.814 370 A HN 1.115 nan 8.150 nan 0.000 0.482 371 G N -0.017 108.783 108.800 -0.000 0.000 2.205 371 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.269 371 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.269 371 G C 1.169 176.069 174.900 0.001 0.000 0.977 371 G CA 0.915 46.019 45.100 0.006 0.000 0.652 371 G HN 0.639 nan 8.290 nan 0.000 0.539 372 R N -0.449 120.047 120.500 -0.007 0.000 2.115 372 R HA 0.211 4.551 4.340 -0.001 0.000 0.230 372 R C 1.011 177.304 176.300 -0.011 0.000 1.111 372 R CA 1.242 57.337 56.100 -0.008 0.000 0.976 372 R CB 0.223 30.516 30.300 -0.012 0.000 0.870 372 R HN 0.508 nan 8.270 nan 0.000 0.445 373 I N 0.672 121.231 120.570 -0.018 0.000 2.642 373 I HA 0.142 4.311 4.170 -0.001 0.000 0.273 373 I C -2.180 173.909 176.117 -0.047 0.000 1.208 373 I CA -1.641 59.641 61.300 -0.029 0.000 1.037 373 I CB 2.497 40.481 38.000 -0.027 0.000 1.253 373 I HN -0.211 nan 8.210 nan 0.000 0.504 374 P HA -0.075 nan 4.420 nan 0.000 0.214 374 P C 0.391 177.569 177.300 -0.203 0.000 1.163 374 P CA 1.008 64.090 63.100 -0.031 0.000 0.883 374 P CB 0.413 32.144 31.700 0.051 0.000 0.788 375 A N -1.153 121.415 122.820 -0.420 0.000 2.350 375 A HA 0.731 5.050 4.320 -0.001 0.000 0.318 375 A C -0.824 176.557 177.584 -0.340 0.000 1.132 375 A CA -0.635 50.984 52.037 -0.697 0.000 0.811 375 A CB 0.936 19.082 19.000 -1.424 0.000 1.313 375 A HN -0.055 nan 8.150 nan 0.000 0.454 376 I N 0.394 120.807 120.570 -0.262 0.000 2.569 376 I HA 0.384 4.554 4.170 -0.001 0.000 0.290 376 I C -1.279 174.867 176.117 0.048 0.000 1.088 376 I CA -0.184 61.120 61.300 0.007 0.000 1.047 376 I CB 1.971 40.072 38.000 0.168 0.000 1.237 376 I HN 0.576 nan 8.210 nan 0.000 0.421 377 F N 2.815 122.817 119.950 0.087 0.000 2.380 377 F HA 0.495 5.022 4.527 -0.001 0.000 0.321 377 F C 0.977 176.650 175.800 -0.212 0.000 1.103 377 F CA -0.147 57.824 58.000 -0.049 0.000 1.067 377 F CB 1.630 40.552 39.000 -0.129 0.000 1.265 377 F HN 0.465 nan 8.300 nan 0.000 0.517 378 S N 0.662 116.058 115.700 -0.505 0.000 2.704 378 S HA 0.735 5.205 4.470 -0.001 0.000 0.305 378 S C -2.815 171.457 174.600 -0.547 0.000 1.107 378 S CA -1.557 55.909 58.200 -1.223 0.000 0.993 378 S CB 1.739 63.672 63.200 -2.111 0.000 1.110 378 S HN 0.223 nan 8.310 nan 0.000 0.534 379 P HA 0.393 nan 4.420 nan 0.000 0.274 379 P C -0.969 176.073 177.300 -0.430 0.000 1.264 379 P CA -0.361 62.590 63.100 -0.249 0.000 0.795 379 P CB 0.165 31.846 31.700 -0.033 0.000 1.064 380 A N 0.439 123.038 122.820 -0.369 0.000 2.295 380 A HA 0.741 5.060 4.320 -0.001 0.000 0.318 380 A C -0.722 176.547 177.584 -0.525 0.000 1.134 380 A CA -0.265 51.443 52.037 -0.548 0.000 0.827 380 A CB -0.140 18.561 19.000 -0.497 0.000 1.136 380 A HN 0.513 nan 8.150 nan 0.000 0.493 381 F N -0.857 118.623 119.950 -0.783 0.000 2.626 381 F HA 0.842 5.368 4.527 -0.001 0.000 0.311 381 F C -1.529 173.907 175.800 -0.607 0.000 1.088 381 F CA -1.374 56.278 58.000 -0.579 0.000 0.949 381 F CB 0.944 39.638 39.000 -0.511 0.000 1.322 381 F HN 0.472 nan 8.300 nan 0.000 0.461 382 Y N -0.483 119.759 120.300 -0.096 0.000 2.621 382 Y HA 0.488 5.038 4.550 -0.001 0.000 0.334 382 Y C 1.508 177.537 175.900 0.216 0.000 1.074 382 Y CA -0.548 57.553 58.100 0.002 0.000 1.149 382 Y CB 1.695 40.154 38.460 -0.002 0.000 1.302 382 Y HN 0.784 nan 8.280 nan 0.000 0.501 383 T N -3.044 111.762 114.554 0.420 0.000 2.937 383 T HA 0.153 4.502 4.350 -0.001 0.000 0.260 383 T C 0.475 175.364 174.700 0.316 0.000 1.051 383 T CA 0.918 63.250 62.100 0.386 0.000 1.141 383 T CB -0.274 68.868 68.868 0.456 0.000 0.879 383 T HN 0.577 nan 8.240 nan 0.000 0.459 384 S N -0.721 115.168 115.700 0.315 0.000 2.656 384 S HA 0.620 5.090 4.470 -0.001 0.000 0.273 384 S C 0.365 175.103 174.600 0.230 0.000 1.168 384 S CA -0.963 57.378 58.200 0.235 0.000 0.817 384 S CB 2.063 65.355 63.200 0.154 0.000 1.146 384 S HN 0.030 nan 8.310 nan 0.000 0.475 385 R N -0.196 120.311 120.500 0.011 0.000 2.170 385 R HA -0.002 4.338 4.340 -0.001 0.000 0.242 385 R C 0.032 175.999 176.300 -0.555 0.000 1.145 385 R CA 1.917 57.774 56.100 -0.406 0.000 0.984 385 R CB -0.738 29.185 30.300 -0.628 0.000 0.869 385 R HN 0.768 nan 8.270 nan 0.000 0.455 386 Y N -2.033 118.272 120.300 0.009 0.000 2.721 386 Y HA 0.443 4.992 4.550 -0.001 0.000 0.251 386 Y C 0.913 176.829 175.900 0.026 0.000 1.136 386 Y CA -0.176 57.923 58.100 -0.002 0.000 1.142 386 Y CB 0.482 38.922 38.460 -0.033 0.000 1.212 386 Y HN 0.065 nan 8.280 nan 0.000 0.565 387 G N -0.695 108.219 108.800 0.190 0.000 2.582 387 G HA2 0.184 4.144 3.960 -0.001 0.000 0.232 387 G HA3 0.184 4.144 3.960 -0.001 0.000 0.232 387 G C -0.754 174.223 174.900 0.128 0.000 1.458 387 G CA -0.422 44.723 45.100 0.076 0.000 1.062 387 G HN 0.124 nan 8.290 nan 0.000 0.566 388 Y N -0.336 120.093 120.300 0.216 0.000 2.379 388 Y HA 0.327 4.876 4.550 -0.001 0.000 0.337 388 Y C 0.915 176.839 175.900 0.041 0.000 1.238 388 Y CA 0.175 58.369 58.100 0.157 0.000 1.405 388 Y CB 0.731 39.266 38.460 0.125 0.000 1.310 388 Y HN 0.246 nan 8.280 nan 0.000 0.569 389 K N 3.152 123.578 120.400 0.043 0.000 2.206 389 K HA 0.654 4.974 4.320 -0.001 0.000 0.264 389 K C -1.337 174.919 176.600 -0.574 0.000 0.967 389 K CA -0.397 55.581 56.287 -0.515 0.000 0.844 389 K CB 0.619 32.917 32.500 -0.338 0.000 1.099 389 K HN 0.769 nan 8.250 nan 0.000 0.441 390 M N 2.897 121.934 119.600 -0.938 0.000 2.618 390 M HA 0.458 4.938 4.480 -0.001 0.000 0.281 390 M C -1.133 174.476 176.300 -1.152 0.000 1.267 390 M CA -0.951 53.723 55.300 -1.045 0.000 0.845 390 M CB 2.120 34.025 32.600 -1.158 0.000 1.732 390 M HN 0.889 nan 8.290 nan 0.000 0.461 391 C N -0.170 118.608 119.300 -0.870 0.000 3.288 391 C HA 0.874 5.334 4.460 -0.001 0.000 0.318 391 C C -1.542 173.266 174.990 -0.303 0.000 1.356 391 C CA -1.052 57.627 59.018 -0.565 0.000 1.359 391 C CB 0.832 28.339 27.740 -0.389 0.000 1.688 391 C HN 0.956 nan 8.230 nan 0.000 0.467 392 L N 1.298 122.444 121.223 -0.129 0.000 2.322 392 L HA 0.770 5.109 4.340 -0.001 0.000 0.269 392 L C -0.041 176.850 176.870 0.035 0.000 1.012 392 L CA -0.653 54.228 54.840 0.069 0.000 0.815 392 L CB 1.563 43.788 42.059 0.276 0.000 1.295 392 L HN 0.881 nan 8.230 nan 0.000 0.438 393 R N 1.907 122.482 120.500 0.125 0.000 2.532 393 R HA 0.660 5.000 4.340 -0.001 0.000 0.297 393 R C -1.767 174.682 176.300 0.248 0.000 0.984 393 R CA -0.461 55.614 56.100 -0.043 0.000 0.884 393 R CB 2.014 32.111 30.300 -0.340 0.000 1.182 393 R HN 0.693 nan 8.270 nan 0.000 0.442 394 I N 4.049 124.733 120.570 0.190 0.000 2.498 394 I HA 0.385 4.554 4.170 -0.001 0.000 0.290 394 I C -1.590 174.599 176.117 0.119 0.000 1.032 394 I CA -1.029 60.431 61.300 0.266 0.000 1.073 394 I CB 1.487 39.612 38.000 0.209 0.000 1.251 394 I HN 0.716 nan 8.210 nan 0.000 0.426 395 Y N 7.270 127.653 120.300 0.139 0.000 2.491 395 Y HA 0.319 4.868 4.550 -0.001 0.000 0.334 395 Y C 0.936 176.888 175.900 0.088 0.000 0.969 395 Y CA -0.731 57.424 58.100 0.092 0.000 1.241 395 Y CB 1.130 39.659 38.460 0.114 0.000 1.105 395 Y HN 0.508 nan 8.280 nan 0.000 0.503 396 L N 1.822 123.129 121.223 0.141 0.000 2.651 396 L HA -0.201 4.138 4.340 -0.001 0.000 0.236 396 L C 1.068 177.998 176.870 0.099 0.000 1.173 396 L CA 1.319 56.217 54.840 0.096 0.000 0.843 396 L CB -0.142 41.891 42.059 -0.044 0.000 0.964 396 L HN 0.618 nan 8.230 nan 0.000 0.454 397 N N -0.200 118.582 118.700 0.135 0.000 2.307 397 N HA 0.249 4.989 4.740 -0.001 0.000 0.248 397 N C 0.064 175.653 175.510 0.131 0.000 1.322 397 N CA 0.593 53.709 53.050 0.109 0.000 0.861 397 N CB 0.849 39.375 38.487 0.065 0.000 1.303 397 N HN 0.184 nan 8.380 nan 0.000 0.498 398 G N 0.604 109.513 108.800 0.182 0.000 2.746 398 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.685 398 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.685 398 G C -1.310 173.617 174.900 0.044 0.000 1.350 398 G CA -0.245 44.934 45.100 0.131 0.000 0.837 398 G HN 0.496 nan 8.290 nan 0.000 0.564 399 D N -1.358 118.994 120.400 -0.080 0.000 2.615 399 D HA 0.726 5.366 4.640 -0.001 0.000 0.267 399 D C 1.200 177.427 176.300 -0.122 0.000 1.236 399 D CA 1.533 55.373 54.000 -0.267 0.000 0.839 399 D CB 1.035 41.344 40.800 -0.819 0.000 1.380 399 D HN 2.028 nan 8.370 nan 0.000 0.433 400 G N 0.255 108.981 108.800 -0.123 0.000 2.629 400 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.335 400 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.335 400 G C 1.153 176.021 174.900 -0.054 0.000 1.347 400 G CA 1.738 46.801 45.100 -0.061 0.000 0.979 400 G HN 1.270 nan 8.290 nan 0.000 0.534 401 T N -1.520 113.010 114.554 -0.040 0.000 3.309 401 T HA 0.321 4.670 4.350 -0.001 0.000 0.265 401 T C 1.544 176.167 174.700 -0.128 0.000 1.194 401 T CA 1.417 63.479 62.100 -0.065 0.000 1.037 401 T CB -0.321 68.522 68.868 -0.042 0.000 0.917 401 T HN 1.859 nan 8.240 nan 0.000 0.558 402 G N -0.497 108.233 108.800 -0.116 0.000 3.815 402 G HA2 0.462 4.421 3.960 -0.001 0.000 0.265 402 G HA3 0.462 4.421 3.960 -0.001 0.000 0.265 402 G C 0.476 175.318 174.900 -0.096 0.000 1.026 402 G CA -0.323 44.669 45.100 -0.182 0.000 0.868 402 G HN 0.815 nan 8.290 nan 0.000 0.476 403 R N 0.633 121.092 120.500 -0.069 0.000 2.504 403 R HA 0.466 4.806 4.340 -0.001 0.000 0.291 403 R C 1.689 177.979 176.300 -0.017 0.000 0.974 403 R CA 0.729 56.812 56.100 -0.028 0.000 1.077 403 R CB -0.906 29.376 30.300 -0.029 0.000 0.926 403 R HN 1.657 nan 8.270 nan 0.000 0.407 404 G N 0.907 109.719 108.800 0.020 0.000 2.270 404 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.268 404 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.268 404 G C 1.267 176.191 174.900 0.039 0.000 0.982 404 G CA 1.995 47.112 45.100 0.027 0.000 0.628 404 G HN 1.842 nan 8.290 nan 0.000 0.544 405 T N -3.879 110.693 114.554 0.030 0.000 3.018 405 T HA 0.386 4.736 4.350 -0.001 0.000 0.246 405 T C 0.906 175.800 174.700 0.324 0.000 1.026 405 T CA 0.938 63.095 62.100 0.094 0.000 1.081 405 T CB 0.334 69.186 68.868 -0.028 0.000 0.970 405 T HN 0.679 nan 8.240 nan 0.000 0.475 406 H N -0.475 118.614 119.070 0.032 0.000 2.869 406 H HA 0.667 5.223 4.556 -0.001 0.000 0.342 406 H C -1.352 174.026 175.328 0.084 0.000 1.250 406 H CA -1.347 54.726 56.048 0.043 0.000 1.217 406 H CB 2.348 32.131 29.762 0.034 0.000 1.917 406 H HN 0.035 nan 8.280 nan 0.000 0.586 407 L N 1.581 122.956 121.223 0.253 0.000 2.276 407 L HA 0.358 4.697 4.340 -0.001 0.000 0.286 407 L C -0.828 176.211 176.870 0.281 0.000 1.024 407 L CA -0.321 54.668 54.840 0.248 0.000 0.826 407 L CB 0.719 42.921 42.059 0.238 0.000 1.211 407 L HN 0.455 nan 8.230 nan 0.000 0.422 408 S N 6.248 122.104 115.700 0.260 0.000 2.537 408 S HA 0.553 5.022 4.470 -0.001 0.000 0.275 408 S C -0.532 174.180 174.600 0.187 0.000 1.272 408 S CA -0.473 57.843 58.200 0.192 0.000 1.050 408 S CB 1.402 64.749 63.200 0.244 0.000 0.961 408 S HN 0.631 nan 8.310 nan 0.000 0.496 409 L N 3.892 125.033 121.223 -0.136 0.000 2.438 409 L HA 0.665 5.005 4.340 -0.001 0.000 0.270 409 L C -1.915 174.779 176.870 -0.294 0.000 0.972 409 L CA -0.611 54.161 54.840 -0.113 0.000 0.831 409 L CB 0.845 42.644 42.059 -0.433 0.000 1.273 409 L HN 0.573 nan 8.230 nan 0.000 0.405 410 F N 3.528 123.568 119.950 0.150 0.000 2.618 410 F HA 0.529 5.055 4.527 -0.001 0.000 0.332 410 F C -0.673 175.293 175.800 0.275 0.000 1.061 410 F CA -0.664 57.449 58.000 0.189 0.000 0.974 410 F CB 1.720 40.794 39.000 0.123 0.000 1.310 410 F HN 0.252 nan 8.300 nan 0.000 0.491 411 F N 1.607 121.775 119.950 0.363 0.000 2.482 411 F HA 0.768 5.294 4.527 -0.001 0.000 0.331 411 F C -1.333 174.551 175.800 0.140 0.000 1.115 411 F CA -1.089 57.076 58.000 0.275 0.000 0.955 411 F CB 1.174 40.448 39.000 0.458 0.000 1.136 411 F HN 0.125 nan 8.300 nan 0.000 0.452 412 V N 6.582 126.107 119.914 -0.648 0.000 2.487 412 V HA 0.424 4.543 4.120 -0.001 0.000 0.298 412 V C -0.623 174.968 176.094 -0.838 0.000 1.028 412 V CA -0.993 60.972 62.300 -0.559 0.000 0.860 412 V CB 1.498 33.169 31.823 -0.254 0.000 0.991 412 V HN 0.586 nan 8.190 nan 0.000 0.427 413 V N 6.303 125.856 119.914 -0.602 0.000 2.465 413 V HA 0.450 4.570 4.120 -0.001 0.000 0.279 413 V C 0.228 176.142 176.094 -0.299 0.000 1.045 413 V CA -0.045 61.972 62.300 -0.471 0.000 0.938 413 V CB 1.288 32.970 31.823 -0.235 0.000 0.986 413 V HN 0.811 nan 8.190 nan 0.000 0.467 414 M N 3.718 123.159 119.600 -0.265 0.000 2.705 414 M HA 0.490 4.969 4.480 -0.001 0.000 0.311 414 M C -0.095 176.156 176.300 -0.082 0.000 1.214 414 M CA -0.797 54.383 55.300 -0.201 0.000 0.920 414 M CB 1.793 34.231 32.600 -0.270 0.000 1.687 414 M HN 0.410 nan 8.290 nan 0.000 0.481 415 K N 1.280 121.629 120.400 -0.086 0.000 2.315 415 K HA 0.318 4.637 4.320 -0.001 0.000 0.291 415 K C -0.224 176.394 176.600 0.030 0.000 1.074 415 K CA -0.130 56.137 56.287 -0.033 0.000 0.936 415 K CB 0.238 32.697 32.500 -0.069 0.000 1.049 415 K HN 0.831 nan 8.250 nan 0.000 0.471 416 G N 3.713 112.592 108.800 0.133 0.000 2.477 416 G HA2 0.206 4.166 3.960 -0.001 0.000 0.304 416 G HA3 0.206 4.166 3.960 -0.001 0.000 0.304 416 G C -1.472 173.528 174.900 0.167 0.000 1.175 416 G CA -1.254 43.955 45.100 0.182 0.000 0.907 416 G HN 0.511 nan 8.290 nan 0.000 0.509 417 P HA -0.068 nan 4.420 nan 0.000 0.221 417 P C 0.522 177.897 177.300 0.125 0.000 1.150 417 P CA 0.834 64.012 63.100 0.129 0.000 0.800 417 P CB 0.441 32.220 31.700 0.132 0.000 0.787 418 N N -0.169 118.626 118.700 0.159 0.000 2.238 418 N HA 0.010 4.750 4.740 -0.001 0.000 0.222 418 N C 0.532 176.135 175.510 0.156 0.000 1.133 418 N CA -0.057 53.069 53.050 0.126 0.000 0.854 418 N CB 0.024 38.587 38.487 0.127 0.000 1.041 418 N HN -0.003 nan 8.380 nan 0.000 0.510 419 D N 1.883 122.427 120.400 0.240 0.000 2.203 419 D HA -0.143 4.496 4.640 -0.001 0.000 0.199 419 D C 1.742 178.297 176.300 0.426 0.000 0.997 419 D CA 0.931 55.195 54.000 0.440 0.000 0.863 419 D CB -0.031 41.008 40.800 0.398 0.000 0.928 419 D HN 0.290 nan 8.370 nan 0.000 0.458 420 A N -0.400 122.555 122.820 0.225 0.000 2.216 420 A HA 0.014 4.334 4.320 -0.001 0.000 0.214 420 A C 1.881 179.547 177.584 0.137 0.000 1.160 420 A CA 0.552 52.693 52.037 0.174 0.000 0.725 420 A CB -0.322 18.733 19.000 0.093 0.000 0.784 420 A HN 0.265 nan 8.150 nan 0.000 0.472 421 L N -1.241 120.045 121.223 0.106 0.000 2.638 421 L HA 0.228 4.568 4.340 -0.001 0.000 0.232 421 L C -0.297 176.568 176.870 -0.008 0.000 1.099 421 L CA -0.381 54.479 54.840 0.034 0.000 0.883 421 L CB 0.026 42.079 42.059 -0.009 0.000 1.136 421 L HN 0.170 nan 8.230 nan 0.000 0.492 422 L N 0.464 121.677 121.223 -0.016 0.000 2.416 422 L HA 0.502 4.841 4.340 -0.001 0.000 0.262 422 L C 0.819 177.550 176.870 -0.231 0.000 1.093 422 L CA 0.116 54.805 54.840 -0.252 0.000 0.801 422 L CB 0.419 42.117 42.059 -0.602 0.000 1.191 422 L HN 0.011 nan 8.230 nan 0.000 0.459 423 R N 0.492 120.814 120.500 -0.296 0.000 2.297 423 R HA 0.587 4.927 4.340 -0.001 0.000 0.308 423 R C -1.426 174.703 176.300 -0.286 0.000 1.029 423 R CA -0.472 55.541 56.100 -0.143 0.000 0.929 423 R CB 0.045 30.318 30.300 -0.045 0.000 1.046 423 R HN 0.624 nan 8.270 nan 0.000 0.461 424 W N 2.118 123.533 121.300 0.193 0.000 2.799 424 W HA 0.624 5.284 4.660 -0.001 0.000 0.349 424 W C -1.531 175.075 176.519 0.145 0.000 1.100 424 W CA -1.770 55.700 57.345 0.210 0.000 1.174 424 W CB 1.450 31.028 29.460 0.197 0.000 1.427 424 W HN 0.646 nan 8.180 nan 0.000 0.547 425 P HA 0.198 nan 4.420 nan 0.000 0.276 425 P C -0.953 176.577 177.300 0.383 0.000 1.261 425 P CA -0.375 63.042 63.100 0.529 0.000 0.800 425 P CB 0.822 32.763 31.700 0.401 0.000 1.066 426 F N 1.862 122.021 119.950 0.347 0.000 2.608 426 F HA 0.079 4.606 4.527 -0.001 0.000 0.380 426 F C 0.700 176.453 175.800 -0.079 0.000 1.083 426 F CA 0.460 58.466 58.000 0.010 0.000 1.266 426 F CB -0.076 39.041 39.000 0.194 0.000 1.076 426 F HN 0.326 nan 8.300 nan 0.000 0.574 427 N N 4.070 122.289 118.700 -0.803 0.000 2.646 427 N HA 0.127 4.866 4.740 -0.001 0.000 0.296 427 N C -1.747 173.334 175.510 -0.715 0.000 1.886 427 N CA -0.342 52.346 53.050 -0.603 0.000 0.855 427 N CB 0.126 38.437 38.487 -0.293 0.000 1.336 427 N HN 0.468 nan 8.380 nan 0.000 0.496 428 Q N 0.395 119.520 119.800 -1.125 0.000 2.337 428 Q HA 0.272 4.612 4.340 -0.001 0.000 0.266 428 Q C -0.557 175.184 176.000 -0.431 0.000 1.023 428 Q CA -0.547 54.832 55.803 -0.706 0.000 0.829 428 Q CB 2.292 30.579 28.738 -0.751 0.000 1.306 428 Q HN 0.269 nan 8.270 nan 0.000 0.449 429 K N 1.185 121.406 120.400 -0.298 0.000 2.382 429 K HA 0.294 4.613 4.320 -0.001 0.000 0.275 429 K C -0.809 175.571 176.600 -0.367 0.000 1.009 429 K CA -0.134 55.975 56.287 -0.297 0.000 0.970 429 K CB 0.589 32.968 32.500 -0.202 0.000 0.934 429 K HN 0.316 nan 8.250 nan 0.000 0.479 430 V N 3.179 122.709 119.914 -0.640 0.000 2.540 430 V HA 0.287 4.407 4.120 -0.001 0.000 0.302 430 V C -0.516 175.247 176.094 -0.553 0.000 1.035 430 V CA -0.785 61.083 62.300 -0.720 0.000 0.873 430 V CB 1.985 33.037 31.823 -1.285 0.000 0.992 430 V HN 0.840 nan 8.190 nan 0.000 0.428 431 T N 6.273 120.667 114.554 -0.266 0.000 2.812 431 T HA 0.695 5.045 4.350 -0.001 0.000 0.282 431 T C -0.587 174.102 174.700 -0.018 0.000 0.990 431 T CA -0.295 61.736 62.100 -0.116 0.000 0.960 431 T CB 0.902 69.737 68.868 -0.055 0.000 0.948 431 T HN 0.370 nan 8.240 nan 0.000 0.438 432 L N 4.215 125.472 121.223 0.057 0.000 2.346 432 L HA 0.738 5.077 4.340 -0.001 0.000 0.276 432 L C -0.296 176.720 176.870 0.243 0.000 1.006 432 L CA -0.812 54.087 54.840 0.098 0.000 0.817 432 L CB 1.666 43.733 42.059 0.014 0.000 1.272 432 L HN 0.460 nan 8.230 nan 0.000 0.421 433 M N 3.581 123.318 119.600 0.229 0.000 2.631 433 M HA 0.531 5.010 4.480 -0.001 0.000 0.288 433 M C -1.526 175.016 176.300 0.403 0.000 1.260 433 M CA -0.789 54.726 55.300 0.358 0.000 0.842 433 M CB 2.958 35.644 32.600 0.143 0.000 1.743 433 M HN 0.301 nan 8.290 nan 0.000 0.461 434 L N 2.632 124.124 121.223 0.449 0.000 2.388 434 L HA 0.541 4.881 4.340 -0.001 0.000 0.267 434 L C -1.386 175.656 176.870 0.286 0.000 0.995 434 L CA -0.313 54.766 54.840 0.398 0.000 0.864 434 L CB 0.928 43.282 42.059 0.492 0.000 1.216 434 L HN 0.637 nan 8.230 nan 0.000 0.430 435 L N 3.507 124.790 121.223 0.101 0.000 2.490 435 L HA 0.165 4.505 4.340 -0.001 0.000 0.274 435 L C 0.338 177.221 176.870 0.021 0.000 1.201 435 L CA 0.076 54.855 54.840 -0.103 0.000 0.869 435 L CB 0.206 42.120 42.059 -0.241 0.000 1.123 435 L HN 0.598 nan 8.230 nan 0.000 0.484 436 D N 3.155 123.677 120.400 0.204 0.000 2.316 436 D HA 0.043 4.683 4.640 -0.001 0.000 0.245 436 D C 0.314 176.553 176.300 -0.102 0.000 1.171 436 D CA -0.091 53.789 54.000 -0.199 0.000 0.856 436 D CB 1.136 41.787 40.800 -0.248 0.000 1.090 436 D HN 0.483 nan 8.370 nan 0.000 0.476 437 Q N 2.860 122.567 119.800 -0.155 0.000 2.344 437 Q HA 0.043 4.383 4.340 -0.001 0.000 0.212 437 Q C 0.442 176.377 176.000 -0.108 0.000 0.943 437 Q CA 0.157 55.891 55.803 -0.115 0.000 0.955 437 Q CB -0.011 28.699 28.738 -0.047 0.000 1.000 437 Q HN 0.476 nan 8.270 nan 0.000 0.488 438 N N 0.014 118.637 118.700 -0.128 0.000 2.143 438 N HA 0.009 4.748 4.740 -0.001 0.000 0.229 438 N C 0.031 175.464 175.510 -0.127 0.000 1.294 438 N CA -0.119 52.860 53.050 -0.118 0.000 0.883 438 N CB 0.479 38.888 38.487 -0.130 0.000 1.148 438 N HN 0.041 nan 8.380 nan 0.000 0.511 439 N N 0.337 118.969 118.700 -0.113 0.000 2.653 439 N HA -0.299 4.440 4.740 -0.001 0.000 0.248 439 N C 1.035 176.364 175.510 -0.301 0.000 1.154 439 N CA 1.377 54.342 53.050 -0.141 0.000 0.780 439 N CB -0.741 37.701 38.487 -0.075 0.000 1.155 439 N HN 0.567 nan 8.380 nan 0.000 0.570 440 R N -0.262 120.072 120.500 -0.277 0.000 2.052 440 R HA 0.277 4.616 4.340 -0.001 0.000 0.224 440 R C 1.368 177.481 176.300 -0.311 0.000 1.165 440 R CA 2.094 58.049 56.100 -0.242 0.000 0.939 440 R CB -1.109 29.091 30.300 -0.167 0.000 0.834 440 R HN 0.659 nan 8.270 nan 0.000 0.435 441 E N 1.933 121.948 120.200 -0.308 0.000 2.255 441 E HA 0.537 4.886 4.350 -0.001 0.000 0.256 441 E C -1.390 175.107 176.600 -0.170 0.000 0.887 441 E CA -0.801 55.459 56.400 -0.233 0.000 0.782 441 E CB 0.458 30.103 29.700 -0.091 0.000 1.214 441 E HN 0.630 nan 8.360 nan 0.000 0.417 442 H N 0.481 119.539 119.070 -0.021 0.000 2.487 442 H HA 0.425 4.980 4.556 -0.001 0.000 0.333 442 H C 0.138 175.517 175.328 0.085 0.000 1.114 442 H CA -1.024 55.043 56.048 0.032 0.000 1.310 442 H CB 1.729 31.506 29.762 0.025 0.000 1.462 442 H HN 0.356 nan 8.280 nan 0.000 0.516 443 V N 5.406 125.490 119.914 0.283 0.000 2.405 443 V HA 0.116 4.236 4.120 -0.001 0.000 0.264 443 V C 0.746 176.878 176.094 0.064 0.000 1.048 443 V CA 0.015 62.344 62.300 0.049 0.000 0.966 443 V CB -0.014 31.703 31.823 -0.178 0.000 1.015 443 V HN 0.560 nan 8.190 nan 0.000 0.477 444 I N 4.128 124.729 120.570 0.052 0.000 2.846 444 I HA 0.793 4.963 4.170 -0.001 0.000 0.307 444 I C -1.358 174.829 176.117 0.117 0.000 1.053 444 I CA -0.345 61.037 61.300 0.138 0.000 1.050 444 I CB 2.423 40.496 38.000 0.122 0.000 1.239 444 I HN 0.664 nan 8.210 nan 0.000 0.439 445 D N 4.117 124.638 120.400 0.203 0.000 2.722 445 D HA 0.708 5.348 4.640 -0.001 0.000 0.231 445 D C -1.867 174.533 176.300 0.166 0.000 1.218 445 D CA -0.046 54.063 54.000 0.183 0.000 0.753 445 D CB 2.170 43.119 40.800 0.249 0.000 1.471 445 D HN 0.865 nan 8.370 nan 0.000 0.455 446 A N 0.962 123.853 122.820 0.118 0.000 2.569 446 A HA 0.945 5.264 4.320 -0.001 0.000 0.290 446 A C -1.536 176.120 177.584 0.120 0.000 1.136 446 A CA -0.656 51.396 52.037 0.025 0.000 0.710 446 A CB 1.154 20.123 19.000 -0.052 0.000 1.303 446 A HN 0.762 nan 8.150 nan 0.000 0.413 447 F N -1.637 118.314 119.950 0.003 0.000 2.779 447 F HA 0.859 5.386 4.527 -0.001 0.000 0.316 447 F C -0.918 174.852 175.800 -0.050 0.000 1.164 447 F CA -1.128 56.871 58.000 -0.002 0.000 0.924 447 F CB 1.122 40.144 39.000 0.037 0.000 1.348 447 F HN 0.575 nan 8.300 nan 0.000 0.467 448 R N 0.713 121.425 120.500 0.353 0.000 2.621 448 R HA 0.525 4.865 4.340 -0.001 0.000 0.292 448 R C -2.922 173.475 176.300 0.161 0.000 0.969 448 R CA -1.885 54.289 56.100 0.123 0.000 0.887 448 R CB 2.052 32.353 30.300 0.002 0.000 1.180 448 R HN 0.374 nan 8.270 nan 0.000 0.450 449 P HA -0.099 nan 4.420 nan 0.000 0.262 449 P C -0.786 176.302 177.300 -0.353 0.000 1.199 449 P CA 0.131 62.787 63.100 -0.740 0.000 0.763 449 P CB 0.398 31.325 31.700 -1.288 0.000 0.790 450 D N 3.832 124.208 120.400 -0.039 0.000 2.348 450 D HA -0.036 4.604 4.640 -0.001 0.000 0.259 450 D C 1.161 177.569 176.300 0.181 0.000 1.296 450 D CA 0.104 54.178 54.000 0.124 0.000 0.931 450 D CB 0.549 41.479 40.800 0.216 0.000 1.067 450 D HN 0.002 nan 8.370 nan 0.000 0.503 451 V N 3.524 123.487 119.914 0.081 0.000 2.764 451 V HA -0.275 3.844 4.120 -0.001 0.000 0.261 451 V C 2.352 178.548 176.094 0.170 0.000 1.108 451 V CA 2.333 64.704 62.300 0.118 0.000 1.129 451 V CB -1.082 30.778 31.823 0.062 0.000 0.701 451 V HN 0.717 nan 8.190 nan 0.000 0.495 452 T N -4.360 110.289 114.554 0.159 0.000 3.037 452 T HA 0.068 4.418 4.350 -0.001 0.000 0.252 452 T C 1.204 175.995 174.700 0.151 0.000 1.073 452 T CA 0.707 62.888 62.100 0.135 0.000 1.091 452 T CB 0.107 69.031 68.868 0.094 0.000 0.935 452 T HN 0.363 nan 8.240 nan 0.000 0.488 453 S N 1.750 117.576 115.700 0.210 0.000 2.572 453 S HA 0.118 4.587 4.470 -0.001 0.000 0.262 453 S C 1.573 176.248 174.600 0.125 0.000 1.375 453 S CA 0.215 58.518 58.200 0.171 0.000 0.996 453 S CB 0.461 63.809 63.200 0.246 0.000 0.892 453 S HN 0.651 nan 8.310 nan 0.000 0.562 454 S N 0.871 116.587 115.700 0.027 0.000 2.535 454 S HA 0.107 4.576 4.470 -0.001 0.000 0.214 454 S C 1.682 176.234 174.600 -0.081 0.000 0.980 454 S CA 0.437 58.634 58.200 -0.005 0.000 0.907 454 S CB -0.146 63.037 63.200 -0.028 0.000 0.790 454 S HN 0.526 nan 8.310 nan 0.000 0.510 455 S N 1.463 117.036 115.700 -0.212 0.000 2.399 455 S HA 0.127 4.596 4.470 -0.001 0.000 0.231 455 S C 0.486 174.789 174.600 -0.496 0.000 1.022 455 S CA 1.020 58.937 58.200 -0.471 0.000 0.983 455 S CB -0.410 62.298 63.200 -0.819 0.000 0.803 455 S HN 0.697 nan 8.310 nan 0.000 0.480 456 F N 1.243 121.304 119.950 0.185 0.000 2.647 456 F HA 0.375 4.902 4.527 -0.001 0.000 0.300 456 F C 0.819 176.830 175.800 0.352 0.000 1.106 456 F CA -0.491 57.696 58.000 0.312 0.000 1.313 456 F CB -0.040 39.193 39.000 0.389 0.000 1.007 456 F HN -0.042 nan 8.300 nan 0.000 0.536 457 Q N 0.799 120.765 119.800 0.276 0.000 2.221 457 Q HA 0.235 4.574 4.340 -0.001 0.000 0.242 457 Q C 0.346 176.284 176.000 -0.102 0.000 0.940 457 Q CA -0.784 55.129 55.803 0.183 0.000 0.896 457 Q CB 1.029 29.806 28.738 0.065 0.000 1.226 457 Q HN 0.263 nan 8.270 nan 0.000 0.463 458 R N 1.945 122.174 120.500 -0.452 0.000 2.486 458 R HA 0.039 4.378 4.340 -0.001 0.000 0.303 458 R C -2.088 173.788 176.300 -0.707 0.000 0.958 458 R CA -0.864 54.424 56.100 -1.353 0.000 1.077 458 R CB -0.190 29.301 30.300 -1.348 0.000 0.921 458 R HN 0.242 nan 8.270 nan 0.000 0.406 459 P HA -0.112 nan 4.420 nan 0.000 0.265 459 P C -0.276 176.872 177.300 -0.254 0.000 1.187 459 P CA -0.017 62.886 63.100 -0.328 0.000 0.766 459 P CB 0.851 32.403 31.700 -0.247 0.000 0.820 460 V N 1.655 121.463 119.914 -0.177 0.000 3.484 460 V HA 0.110 4.230 4.120 -0.001 0.000 0.252 460 V C 0.781 176.810 176.094 -0.108 0.000 1.282 460 V CA 0.859 63.080 62.300 -0.133 0.000 1.104 460 V CB -0.369 31.388 31.823 -0.110 0.000 0.868 460 V HN 0.493 nan 8.190 nan 0.000 0.457 461 N N 0.313 118.945 118.700 -0.113 0.000 2.671 461 N HA 0.179 4.918 4.740 -0.001 0.000 0.303 461 N C 0.399 175.841 175.510 -0.113 0.000 1.277 461 N CA -0.398 52.591 53.050 -0.101 0.000 0.933 461 N CB 1.092 39.521 38.487 -0.097 0.000 1.190 461 N HN -0.041 nan 8.380 nan 0.000 0.600 462 D N 0.007 120.338 120.400 -0.115 0.000 2.144 462 D HA -0.005 4.635 4.640 -0.001 0.000 0.199 462 D C -0.225 175.982 176.300 -0.155 0.000 0.984 462 D CA 1.616 55.537 54.000 -0.131 0.000 0.834 462 D CB 0.346 41.058 40.800 -0.146 0.000 0.955 462 D HN 0.331 nan 8.370 nan 0.000 0.465 463 M N -0.048 119.460 119.600 -0.153 0.000 2.457 463 M HA 0.302 4.781 4.480 -0.001 0.000 0.300 463 M C -0.663 175.553 176.300 -0.138 0.000 1.141 463 M CA -0.924 54.281 55.300 -0.158 0.000 0.901 463 M CB 2.363 34.874 32.600 -0.149 0.000 1.687 463 M HN -0.284 nan 8.290 nan 0.000 0.449 464 N N 1.303 119.910 118.700 -0.155 0.000 2.447 464 N HA 0.538 5.277 4.740 -0.001 0.000 0.271 464 N C -0.595 174.826 175.510 -0.148 0.000 1.226 464 N CA -0.464 52.495 53.050 -0.151 0.000 0.980 464 N CB 0.991 39.376 38.487 -0.170 0.000 1.206 464 N HN 0.600 nan 8.380 nan 0.000 0.558 465 I N 1.257 121.740 120.570 -0.145 0.000 2.668 465 I HA -0.020 4.150 4.170 -0.001 0.000 0.285 465 I C 0.992 177.009 176.117 -0.167 0.000 1.168 465 I CA -0.156 61.062 61.300 -0.138 0.000 1.424 465 I CB 0.110 38.037 38.000 -0.122 0.000 1.377 465 I HN 0.401 nan 8.210 nan 0.000 0.560 466 A N 5.915 128.651 122.820 -0.139 0.000 2.407 466 A HA 0.496 4.815 4.320 -0.001 0.000 0.248 466 A C 0.270 177.845 177.584 -0.015 0.000 1.082 466 A CA -0.164 51.815 52.037 -0.095 0.000 0.785 466 A CB 0.333 19.264 19.000 -0.115 0.000 1.020 466 A HN 0.808 nan 8.150 nan 0.000 0.489 467 S N 0.717 116.513 115.700 0.161 0.000 2.595 467 S HA 0.951 5.421 4.470 -0.001 0.000 0.281 467 S C 0.022 174.845 174.600 0.371 0.000 1.117 467 S CA 0.049 58.395 58.200 0.244 0.000 0.873 467 S CB 1.787 64.987 63.200 0.000 0.000 1.108 467 S HN 2.310 nan 8.310 nan 0.000 0.477 468 G N -0.312 108.564 108.800 0.128 0.000 2.593 468 G HA2 0.322 4.281 3.960 -0.001 0.000 0.103 468 G HA3 0.322 4.281 3.960 -0.001 0.000 0.103 468 G C -1.581 173.148 174.900 -0.285 0.000 1.103 468 G CA 0.129 45.158 45.100 -0.118 0.000 1.109 468 G HN 1.235 nan 8.290 nan 0.000 0.516 469 C N 2.930 121.957 119.300 -0.455 0.000 2.409 469 C HA 0.502 4.962 4.460 -0.001 0.000 0.297 469 C C -0.923 173.846 174.990 -0.367 0.000 1.083 469 C CA -0.776 58.105 59.018 -0.229 0.000 1.515 469 C CB 1.331 29.127 27.740 0.094 0.000 1.869 469 C HN 0.566 nan 8.230 nan 0.000 0.413 470 P HA -0.075 nan 4.420 nan 0.000 0.225 470 P C 0.485 177.809 177.300 0.041 0.000 1.148 470 P CA 1.256 64.290 63.100 -0.110 0.000 0.779 470 P CB 0.411 32.129 31.700 0.031 0.000 0.780 471 L N -2.227 119.066 121.223 0.117 0.000 3.202 471 L HA 0.246 4.585 4.340 -0.001 0.000 0.278 471 L C 1.693 178.701 176.870 0.230 0.000 1.268 471 L CA -0.581 54.469 54.840 0.351 0.000 1.034 471 L CB -0.455 41.812 42.059 0.346 0.000 1.407 471 L HN -0.224 nan 8.230 nan 0.000 0.581 472 F N 1.273 121.233 119.950 0.016 0.000 2.048 472 F HA -0.298 4.229 4.527 -0.001 0.000 0.296 472 F C 1.013 176.772 175.800 -0.067 0.000 1.109 472 F CA 1.312 59.300 58.000 -0.019 0.000 1.214 472 F CB 0.043 39.035 39.000 -0.012 0.000 0.963 472 F HN 0.284 nan 8.300 nan 0.000 0.491 473 C N 0.296 119.500 119.300 -0.160 0.000 2.880 473 C HA 0.516 4.975 4.460 -0.001 0.000 0.320 473 C C -2.672 172.116 174.990 -0.337 0.000 1.176 473 C CA -1.775 57.018 59.018 -0.374 0.000 1.390 473 C CB 1.164 28.670 27.740 -0.391 0.000 1.846 473 C HN 0.113 nan 8.230 nan 0.000 0.478 474 P HA 0.099 nan 4.420 nan 0.000 0.268 474 P C 0.610 177.829 177.300 -0.136 0.000 1.204 474 P CA 0.145 63.029 63.100 -0.361 0.000 0.768 474 P CB 0.705 32.227 31.700 -0.297 0.000 0.842 475 V N 2.647 122.562 119.914 0.000 0.000 2.427 475 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 475 V C 2.176 178.279 176.094 0.014 0.000 1.051 475 V CA 2.638 64.962 62.300 0.041 0.000 1.048 475 V CB -1.363 30.511 31.823 0.086 0.000 0.666 475 V HN 0.676 nan 8.190 nan 0.000 0.456 476 S N 0.049 115.750 115.700 0.001 0.000 2.469 476 S HA -0.229 4.241 4.470 -0.001 0.000 0.238 476 S C 1.745 176.325 174.600 -0.032 0.000 0.998 476 S CA 1.322 59.520 58.200 -0.003 0.000 0.957 476 S CB -0.556 62.644 63.200 -0.001 0.000 0.764 476 S HN 0.637 nan 8.310 nan 0.000 0.514 477 K N 1.282 121.628 120.400 -0.090 0.000 2.632 477 K HA 0.137 4.457 4.320 -0.001 0.000 0.196 477 K C 1.264 177.764 176.600 -0.167 0.000 1.023 477 K CA 0.775 56.967 56.287 -0.158 0.000 1.098 477 K CB -0.285 32.042 32.500 -0.288 0.000 0.862 477 K HN 0.806 nan 8.250 nan 0.000 0.504 478 M N -4.142 115.424 119.600 -0.058 0.000 1.851 478 M HA 0.157 4.637 4.480 -0.001 0.000 0.395 478 M C -0.030 176.316 176.300 0.076 0.000 0.809 478 M CA -0.247 55.051 55.300 -0.004 0.000 1.182 478 M CB 0.243 32.806 32.600 -0.061 0.000 2.382 478 M HN -0.169 nan 8.290 nan 0.000 0.840 479 E N 2.422 122.669 120.200 0.078 0.000 2.382 479 E HA 0.452 4.802 4.350 -0.001 0.000 0.190 479 E C 0.493 177.130 176.600 0.062 0.000 1.125 479 E CA 0.421 56.876 56.400 0.091 0.000 0.929 479 E CB 0.405 30.148 29.700 0.072 0.000 1.053 479 E HN 0.616 nan 8.360 nan 0.000 0.475 480 A N 0.366 123.218 122.820 0.054 0.000 4.015 480 A HA 0.447 4.767 4.320 -0.001 0.000 0.233 480 A C -0.613 176.999 177.584 0.047 0.000 0.909 480 A CA -0.593 51.469 52.037 0.042 0.000 0.683 480 A CB 0.847 19.865 19.000 0.030 0.000 1.540 480 A HN 0.018 nan 8.150 nan 0.000 0.809 481 K N 1.248 121.672 120.400 0.040 0.000 2.267 481 K HA 0.354 4.674 4.320 -0.001 0.000 0.282 481 K C -0.428 176.204 176.600 0.054 0.000 1.078 481 K CA 0.031 56.342 56.287 0.040 0.000 0.903 481 K CB -0.168 32.349 32.500 0.029 0.000 1.111 481 K HN 0.831 nan 8.250 nan 0.000 0.475 482 N N 0.238 118.980 118.700 0.070 0.000 3.278 482 N HA 0.199 4.939 4.740 -0.001 0.000 0.307 482 N C -0.204 175.348 175.510 0.070 0.000 1.551 482 N CA -0.910 52.209 53.050 0.115 0.000 0.794 482 N CB 1.314 39.944 38.487 0.237 0.000 1.770 482 N HN 0.280 nan 8.380 nan 0.000 0.612 483 S N -2.078 113.647 115.700 0.042 0.000 2.578 483 S HA 0.148 4.618 4.470 -0.001 0.000 0.228 483 S C 0.672 175.186 174.600 -0.144 0.000 1.022 483 S CA -0.489 57.656 58.200 -0.091 0.000 0.967 483 S CB -0.590 62.499 63.200 -0.185 0.000 0.914 483 S HN 0.562 nan 8.310 nan 0.000 0.515 484 Y N 2.277 122.554 120.300 -0.040 0.000 2.263 484 Y HA 0.236 4.785 4.550 -0.001 0.000 0.292 484 Y C 1.047 176.874 175.900 -0.121 0.000 1.130 484 Y CA 0.176 58.241 58.100 -0.059 0.000 1.179 484 Y CB -0.272 38.136 38.460 -0.086 0.000 0.998 484 Y HN 0.116 nan 8.280 nan 0.000 0.532 485 V N 1.596 121.509 119.914 -0.003 0.000 2.370 485 V HA 0.492 4.612 4.120 -0.001 0.000 0.279 485 V C -0.444 175.632 176.094 -0.029 0.000 1.029 485 V CA -0.722 61.502 62.300 -0.128 0.000 0.870 485 V CB 1.229 32.936 31.823 -0.195 0.000 0.984 485 V HN 0.084 nan 8.190 nan 0.000 0.451 486 R N 3.255 123.748 120.500 -0.011 0.000 2.564 486 R HA 0.452 4.792 4.340 -0.001 0.000 0.284 486 R C -0.424 175.894 176.300 0.029 0.000 1.031 486 R CA -0.251 55.863 56.100 0.024 0.000 0.904 486 R CB 1.156 31.485 30.300 0.047 0.000 1.199 486 R HN 0.715 nan 8.270 nan 0.000 0.443 487 D N 2.813 123.231 120.400 0.030 0.000 2.983 487 D HA -0.240 4.400 4.640 -0.001 0.000 0.225 487 D C -0.726 175.589 176.300 0.025 0.000 1.174 487 D CA 1.896 55.914 54.000 0.029 0.000 0.831 487 D CB -0.743 40.078 40.800 0.035 0.000 1.104 487 D HN 0.932 nan 8.370 nan 0.000 0.421 488 D N -1.348 119.073 120.400 0.035 0.000 2.718 488 D HA -0.120 4.520 4.640 -0.001 0.000 0.242 488 D C -0.625 175.702 176.300 0.045 0.000 1.123 488 D CA 1.398 55.440 54.000 0.070 0.000 0.690 488 D CB -0.927 39.915 40.800 0.070 0.000 1.059 488 D HN 0.736 nan 8.370 nan 0.000 0.429 489 A N 0.117 122.917 122.820 -0.033 0.000 2.605 489 A HA 0.734 5.053 4.320 -0.001 0.000 0.294 489 A C -0.561 176.869 177.584 -0.257 0.000 1.062 489 A CA -0.438 51.512 52.037 -0.146 0.000 0.682 489 A CB 1.160 20.040 19.000 -0.201 0.000 1.278 489 A HN 0.787 nan 8.150 nan 0.000 0.410 490 I N -2.381 117.959 120.570 -0.383 0.000 3.074 490 I HA 0.929 5.099 4.170 -0.001 0.000 0.310 490 I C -1.631 174.224 176.117 -0.437 0.000 1.153 490 I CA -1.104 60.014 61.300 -0.303 0.000 0.993 490 I CB 2.194 39.994 38.000 -0.334 0.000 1.237 490 I HN 0.416 nan 8.210 nan 0.000 0.443 491 F N 3.892 123.771 119.950 -0.118 0.000 2.507 491 F HA 0.643 5.170 4.527 -0.000 0.000 0.325 491 F C -0.211 175.549 175.800 -0.068 0.000 1.116 491 F CA -0.766 57.169 58.000 -0.109 0.000 0.930 491 F CB 1.820 40.759 39.000 -0.101 0.000 1.146 491 F HN 0.162 nan 8.300 nan 0.000 0.447 492 I N 2.487 123.118 120.570 0.102 0.000 2.562 492 I HA 0.454 4.624 4.170 -0.001 0.000 0.301 492 I C -0.517 175.677 176.117 0.128 0.000 1.003 492 I CA -0.936 60.438 61.300 0.124 0.000 1.127 492 I CB 2.038 40.129 38.000 0.152 0.000 1.304 492 I HN 0.579 nan 8.210 nan 0.000 0.446 493 K N 3.328 123.789 120.400 0.102 0.000 2.468 493 K HA 0.814 5.133 4.320 -0.001 0.000 0.252 493 K C -1.594 175.050 176.600 0.074 0.000 0.932 493 K CA -0.485 55.830 56.287 0.046 0.000 0.794 493 K CB 2.519 35.005 32.500 -0.024 0.000 1.241 493 K HN 0.776 nan 8.250 nan 0.000 0.428 494 A N 4.551 127.406 122.820 0.057 0.000 2.414 494 A HA 0.730 5.050 4.320 -0.001 0.000 0.306 494 A C -1.164 176.429 177.584 0.014 0.000 1.054 494 A CA -0.802 51.282 52.037 0.079 0.000 0.724 494 A CB 0.759 19.887 19.000 0.214 0.000 1.267 494 A HN 0.682 nan 8.150 nan 0.000 0.418 495 I N 2.599 123.185 120.570 0.026 0.000 2.468 495 I HA 0.282 4.452 4.170 -0.001 0.000 0.284 495 I C -0.921 175.210 176.117 0.024 0.000 1.038 495 I CA -0.755 60.558 61.300 0.022 0.000 1.083 495 I CB 2.031 40.031 38.000 0.000 0.000 1.223 495 I HN 0.306 nan 8.210 nan 0.000 0.443 496 V N 5.091 125.066 119.914 0.102 0.000 2.364 496 V HA 0.118 4.238 4.120 -0.001 0.000 0.272 496 V C 0.422 176.551 176.094 0.059 0.000 1.036 496 V CA -0.517 61.840 62.300 0.096 0.000 0.880 496 V CB 1.303 33.298 31.823 0.285 0.000 0.991 496 V HN 0.712 nan 8.190 nan 0.000 0.460 497 D N 4.442 124.828 120.400 -0.023 0.000 2.458 497 D HA 0.036 4.675 4.640 -0.001 0.000 0.243 497 D C 0.647 176.941 176.300 -0.010 0.000 1.146 497 D CA -0.013 53.970 54.000 -0.028 0.000 0.877 497 D CB 1.178 41.934 40.800 -0.075 0.000 1.176 497 D HN 0.518 nan 8.370 nan 0.000 0.461 498 L N 3.061 124.296 121.223 0.019 0.000 2.628 498 L HA 0.067 4.407 4.340 -0.001 0.000 0.229 498 L C 1.023 177.898 176.870 0.009 0.000 1.137 498 L CA -0.158 54.706 54.840 0.040 0.000 0.909 498 L CB -0.161 41.941 42.059 0.071 0.000 1.137 498 L HN 0.292 nan 8.230 nan 0.000 0.470 499 T N 1.279 115.821 114.554 -0.020 0.000 2.866 499 T HA 0.203 4.553 4.350 -0.001 0.000 0.293 499 T C 1.270 175.948 174.700 -0.037 0.000 1.005 499 T CA 1.232 63.315 62.100 -0.028 0.000 1.162 499 T CB 0.707 69.549 68.868 -0.043 0.000 0.968 499 T HN 0.650 nan 8.240 nan 0.000 0.530 500 G N 2.500 111.287 108.800 -0.022 0.000 2.175 500 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.244 500 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.244 500 G C 0.029 174.924 174.900 -0.008 0.000 0.982 500 G CA -0.055 45.031 45.100 -0.023 0.000 0.641 500 G HN 0.637 nan 8.290 nan 0.000 0.527 501 L N 0.000 121.228 121.223 0.009 0.000 2.949 501 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 501 L CA 0.000 54.857 54.840 0.028 0.000 0.813 501 L CB 0.000 42.101 42.059 0.070 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502