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 1jv5_1_B DATA FIRST_RESID 301 DATA SEQUENCE QVQLQQPGAE LVKPGTSVKL ScKASGYNFT SYWINWVKLR PGQGLEWIGD DATA SEQUENCE IYPGSGITNY NEKFKSKATL TVDTSSSTAY MQLSSLASED SALYYcAGQY DATA SEQUENCE GNLWFAYWGQ GTLVTVS 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 301 Q HA 0.000 nan 4.340 nan 0.000 0.214 301 Q C 0.000 175.895 176.000 -0.174 0.000 1.003 301 Q CA 0.000 55.731 55.803 -0.120 0.000 1.022 301 Q CB 0.000 28.651 28.738 -0.146 0.000 1.108 302 V N 2.652 122.365 119.914 -0.335 0.000 2.599 302 V HA 0.355 4.475 4.120 0.000 0.000 0.300 302 V C -0.367 175.486 176.094 -0.402 0.000 1.034 302 V CA 1.410 63.424 62.300 -0.477 0.000 1.115 302 V CB 0.160 31.303 31.823 -1.133 0.000 0.934 302 V HN 0.609 nan 8.190 nan 0.000 0.485 303 Q N 5.173 124.848 119.800 -0.208 0.000 2.503 303 Q HA 0.595 4.936 4.340 0.000 0.000 0.268 303 Q C -2.265 173.720 176.000 -0.024 0.000 0.982 303 Q CA -0.940 54.797 55.803 -0.110 0.000 0.907 303 Q CB 1.557 30.254 28.738 -0.067 0.000 1.467 303 Q HN 0.531 nan 8.270 nan 0.000 0.394 304 L N 2.138 123.363 121.223 0.004 0.000 2.322 304 L HA 0.533 4.874 4.340 0.000 0.000 0.281 304 L C -0.704 176.178 176.870 0.020 0.000 1.014 304 L CA -0.668 54.182 54.840 0.016 0.000 0.815 304 L CB 1.949 44.015 42.059 0.013 0.000 1.247 304 L HN 0.673 nan 8.230 nan 0.000 0.421 305 Q N 3.502 123.301 119.800 -0.000 0.000 2.325 305 Q HA 0.491 4.831 4.340 0.000 0.000 0.270 305 Q C -1.334 174.675 176.000 0.014 0.000 1.020 305 Q CA -0.592 55.216 55.803 0.010 0.000 0.785 305 Q CB 2.512 31.247 28.738 -0.005 0.000 1.259 305 Q HN 0.508 nan 8.270 nan 0.000 0.452 306 Q N 1.942 121.765 119.800 0.038 0.000 2.387 306 Q HA 0.594 4.935 4.340 0.000 0.000 0.273 306 Q C -2.410 173.623 176.000 0.056 0.000 1.089 306 Q CA -2.343 53.496 55.803 0.061 0.000 0.824 306 Q CB 1.515 30.306 28.738 0.090 0.000 1.367 306 Q HN 0.378 nan 8.270 nan 0.000 0.443 307 P HA 0.018 nan 4.420 nan 0.000 0.271 307 P C 0.178 177.506 177.300 0.047 0.000 1.218 307 P CA -0.070 63.060 63.100 0.050 0.000 0.780 307 P CB 0.814 32.547 31.700 0.055 0.000 0.901 308 G N 1.041 109.863 108.800 0.035 0.000 2.484 308 G HA2 0.238 4.198 3.960 0.000 0.000 0.218 308 G HA3 0.238 4.198 3.960 0.000 0.000 0.218 308 G C 0.420 175.338 174.900 0.030 0.000 1.130 308 G CA 0.775 45.891 45.100 0.027 0.000 0.784 308 G HN 0.888 nan 8.290 nan 0.000 0.543 309 A N -1.039 121.803 122.820 0.037 0.000 2.612 309 A HA 0.742 5.063 4.320 0.000 0.000 0.293 309 A C -1.748 175.862 177.584 0.043 0.000 1.075 309 A CA -0.564 51.498 52.037 0.042 0.000 0.680 309 A CB 1.809 20.829 19.000 0.034 0.000 1.279 309 A HN 0.004 nan 8.150 nan 0.000 0.411 310 E N 0.290 120.517 120.200 0.046 0.000 2.287 310 E HA 0.540 4.890 4.350 0.000 0.000 0.274 310 E C -1.975 174.646 176.600 0.035 0.000 0.896 310 E CA -0.129 56.293 56.400 0.036 0.000 0.788 310 E CB 1.556 31.274 29.700 0.031 0.000 1.244 310 E HN 0.557 nan 8.360 nan 0.000 0.408 311 L N 5.063 126.302 121.223 0.027 0.000 2.255 311 L HA 0.540 4.881 4.340 0.000 0.000 0.289 311 L C -0.526 176.356 176.870 0.019 0.000 1.046 311 L CA -0.859 53.996 54.840 0.025 0.000 0.816 311 L CB 0.742 42.814 42.059 0.021 0.000 1.197 311 L HN 0.437 nan 8.230 nan 0.000 0.427 312 V N 0.983 120.909 119.914 0.021 0.000 2.919 312 V HA 0.570 4.690 4.120 0.000 0.000 0.316 312 V C -0.386 175.717 176.094 0.015 0.000 1.077 312 V CA -1.138 61.170 62.300 0.014 0.000 0.977 312 V CB 1.922 33.751 31.823 0.009 0.000 1.039 312 V HN 0.532 nan 8.190 nan 0.000 0.441 313 K N 2.735 123.140 120.400 0.009 0.000 2.130 313 K HA 0.517 4.837 4.320 0.000 0.000 0.268 313 K C -2.650 173.955 176.600 0.010 0.000 0.983 313 K CA -1.835 54.458 56.287 0.010 0.000 0.893 313 K CB 1.789 34.292 32.500 0.006 0.000 1.066 313 K HN 0.563 nan 8.250 nan 0.000 0.450 314 P HA -0.071 nan 4.420 nan 0.000 0.267 314 P C 0.664 177.968 177.300 0.006 0.000 1.200 314 P CA 0.618 63.725 63.100 0.012 0.000 0.772 314 P CB 0.600 32.309 31.700 0.014 0.000 0.855 315 G N 0.873 109.676 108.800 0.005 0.000 2.284 315 G HA2 -0.252 3.708 3.960 0.000 0.000 0.247 315 G HA3 -0.252 3.708 3.960 0.000 0.000 0.247 315 G C 0.507 175.404 174.900 -0.005 0.000 1.012 315 G CA 0.684 45.784 45.100 -0.000 0.000 0.618 315 G HN 0.910 nan 8.290 nan 0.000 0.521 316 T N -1.638 112.913 114.554 -0.005 0.000 2.833 316 T HA 0.695 5.045 4.350 0.000 0.000 0.292 316 T C 0.503 175.193 174.700 -0.017 0.000 1.031 316 T CA 0.762 62.855 62.100 -0.011 0.000 0.937 316 T CB 1.762 70.624 68.868 -0.010 0.000 1.256 316 T HN 1.445 nan 8.240 nan 0.000 0.551 317 S N -1.373 114.312 115.700 -0.025 0.000 2.638 317 S HA 0.733 5.203 4.470 0.000 0.000 0.302 317 S C -1.282 173.292 174.600 -0.044 0.000 1.096 317 S CA -0.645 57.532 58.200 -0.037 0.000 0.953 317 S CB 1.592 64.767 63.200 -0.042 0.000 1.107 317 S HN 1.108 nan 8.310 nan 0.000 0.503 318 V N 2.234 122.110 119.914 -0.064 0.000 2.969 318 V HA 0.633 4.753 4.120 0.000 0.000 0.304 318 V C -1.564 174.473 176.094 -0.095 0.000 1.192 318 V CA -0.690 61.568 62.300 -0.069 0.000 0.962 318 V CB 2.157 33.939 31.823 -0.068 0.000 1.045 318 V HN 0.995 nan 8.190 nan 0.000 0.428 319 K N 6.192 126.551 120.400 -0.069 0.000 2.425 319 K HA 0.587 4.907 4.320 0.000 0.000 0.259 319 K C -1.284 175.320 176.600 0.007 0.000 0.978 319 K CA -0.598 55.656 56.287 -0.056 0.000 0.883 319 K CB 1.214 33.681 32.500 -0.055 0.000 1.110 319 K HN 0.702 nan 8.250 nan 0.000 0.436 320 L N 2.825 124.017 121.223 -0.051 0.000 2.350 320 L HA 0.277 4.617 4.340 0.000 0.000 0.275 320 L C 0.548 177.542 176.870 0.206 0.000 1.099 320 L CA -0.448 54.410 54.840 0.031 0.000 0.808 320 L CB 1.471 43.479 42.059 -0.084 0.000 1.149 320 L HN 0.658 nan 8.230 nan 0.000 0.442 321 S N 1.620 117.467 115.700 0.246 0.000 2.578 321 S HA 0.601 5.071 4.470 0.000 0.000 0.301 321 S C -0.754 173.957 174.600 0.185 0.000 1.091 321 S CA -0.751 57.545 58.200 0.160 0.000 1.032 321 S CB 1.955 65.214 63.200 0.097 0.000 1.064 321 S HN 0.743 nan 8.310 nan 0.000 0.508 322 c N 4.044 122.668 118.600 0.040 0.000 2.781 322 c HA 0.566 5.136 4.570 0.000 0.000 0.348 322 c C -0.927 173.095 174.090 -0.113 0.000 1.051 322 c CA -0.625 55.693 56.329 -0.017 0.000 1.347 322 c CB 0.142 42.583 42.510 -0.115 0.000 1.846 322 c HN 0.932 nan 8.230 nan 0.000 0.473 323 K N 3.906 124.236 120.400 -0.116 0.000 2.253 323 K HA 0.599 4.919 4.320 0.000 0.000 0.277 323 K C 0.231 176.749 176.600 -0.137 0.000 1.053 323 K CA 0.124 56.302 56.287 -0.180 0.000 0.892 323 K CB 1.605 34.021 32.500 -0.141 0.000 1.102 323 K HN 0.884 nan 8.250 nan 0.000 0.469 324 A N 2.873 125.566 122.820 -0.211 0.000 2.354 324 A HA 0.301 4.621 4.320 0.000 0.000 0.269 324 A C 0.829 178.359 177.584 -0.091 0.000 1.109 324 A CA -0.123 51.895 52.037 -0.032 0.000 0.800 324 A CB 0.938 19.992 19.000 0.090 0.000 1.045 324 A HN 0.785 nan 8.150 nan 0.000 0.489 325 S N 1.289 117.009 115.700 0.033 0.000 2.967 325 S HA 0.352 4.822 4.470 0.000 0.000 0.167 325 S C 1.477 176.077 174.600 -0.000 0.000 0.696 325 S CA 0.573 58.760 58.200 -0.021 0.000 0.874 325 S CB -0.244 62.940 63.200 -0.026 0.000 0.718 325 S HN 1.144 nan 8.310 nan 0.000 0.634 326 G N 1.731 110.555 108.800 0.039 0.000 3.353 326 G HA2 0.431 4.391 3.960 0.000 0.000 0.247 326 G HA3 0.431 4.391 3.960 0.000 0.000 0.247 326 G C -0.423 174.560 174.900 0.137 0.000 1.025 326 G CA 0.180 45.300 45.100 0.034 0.000 1.863 326 G HN 0.578 nan 8.290 nan 0.000 0.635 327 Y N -2.861 117.406 120.300 -0.054 0.000 2.779 327 Y HA 0.482 5.032 4.550 0.000 0.000 0.340 327 Y C -0.911 175.070 175.900 0.135 0.000 1.252 327 Y CA -1.814 56.303 58.100 0.029 0.000 1.072 327 Y CB 0.720 39.148 38.460 -0.053 0.000 1.343 327 Y HN -0.103 nan 8.280 nan 0.000 0.450 328 N N 2.155 120.926 118.700 0.119 0.000 2.466 328 N HA 0.014 4.754 4.740 0.000 0.000 0.263 328 N C 0.309 175.759 175.510 -0.100 0.000 1.178 328 N CA -0.141 52.919 53.050 0.016 0.000 0.983 328 N CB -0.366 38.203 38.487 0.137 0.000 1.331 328 N HN 0.753 nan 8.380 nan 0.000 0.500 329 F N 2.971 122.583 119.950 -0.564 0.000 2.115 329 F HA -0.242 4.285 4.527 0.000 0.000 0.300 329 F C 1.996 177.671 175.800 -0.208 0.000 1.092 329 F CA 1.609 59.327 58.000 -0.471 0.000 1.245 329 F CB -0.560 38.214 39.000 -0.376 0.000 0.995 329 F HN 0.369 nan 8.300 nan 0.000 0.481 330 T N -0.916 113.498 114.554 -0.234 0.000 2.929 330 T HA -0.129 4.222 4.350 0.000 0.000 0.271 330 T C 2.005 176.404 174.700 -0.503 0.000 1.085 330 T CA 1.510 63.363 62.100 -0.412 0.000 1.125 330 T CB -0.285 68.446 68.868 -0.228 0.000 0.874 330 T HN 0.239 nan 8.240 nan 0.000 0.494 331 S N -0.266 115.259 115.700 -0.292 0.000 2.558 331 S HA 0.220 4.690 4.470 0.000 0.000 0.217 331 S C -0.348 173.946 174.600 -0.510 0.000 0.975 331 S CA 0.014 57.978 58.200 -0.394 0.000 0.912 331 S CB 0.121 63.012 63.200 -0.514 0.000 0.776 331 S HN 0.490 nan 8.310 nan 0.000 0.526 332 Y N -1.300 119.048 120.300 0.080 0.000 2.581 332 Y HA 0.416 4.966 4.550 0.000 0.000 0.345 332 Y C -0.265 175.703 175.900 0.113 0.000 1.036 332 Y CA -1.751 56.463 58.100 0.191 0.000 1.042 332 Y CB 0.512 39.121 38.460 0.248 0.000 1.289 332 Y HN 0.102 nan 8.280 nan 0.000 0.471 333 W N 3.168 124.616 121.300 0.248 0.000 2.202 333 W HA 0.337 4.997 4.660 0.000 0.000 0.332 333 W C -0.795 175.779 176.519 0.090 0.000 1.263 333 W CA -0.097 57.369 57.345 0.202 0.000 1.223 333 W CB 0.897 30.523 29.460 0.277 0.000 1.128 333 W HN 0.241 nan 8.180 nan 0.000 0.573 334 I N 4.312 125.083 120.570 0.336 0.000 2.433 334 I HA 0.200 4.370 4.170 0.000 0.000 0.292 334 I C 0.006 176.210 176.117 0.144 0.000 1.001 334 I CA -0.811 60.566 61.300 0.128 0.000 1.119 334 I CB 1.265 39.306 38.000 0.068 0.000 1.289 334 I HN 0.261 nan 8.210 nan 0.000 0.438 335 N N 5.070 123.725 118.700 -0.075 0.000 2.417 335 N HA 0.421 5.161 4.740 0.000 0.000 0.300 335 N C -1.551 173.877 175.510 -0.137 0.000 1.102 335 N CA -0.350 52.691 53.050 -0.013 0.000 0.886 335 N CB 2.286 40.624 38.487 -0.249 0.000 1.203 335 N HN 0.428 nan 8.380 nan 0.000 0.496 336 W N 1.294 122.640 121.300 0.077 0.000 2.619 336 W HA 0.444 5.104 4.660 0.000 0.000 0.327 336 W C -0.144 176.423 176.519 0.081 0.000 1.027 336 W CA -0.726 56.661 57.345 0.070 0.000 1.233 336 W CB 1.333 30.791 29.460 -0.003 0.000 1.370 336 W HN 0.126 nan 8.180 nan 0.000 0.453 337 V N 0.909 121.077 119.914 0.422 0.000 2.914 337 V HA 0.686 4.806 4.120 0.000 0.000 0.314 337 V C -0.872 175.403 176.094 0.301 0.000 1.084 337 V CA -1.448 61.059 62.300 0.344 0.000 0.963 337 V CB 1.927 34.003 31.823 0.423 0.000 1.025 337 V HN 0.493 nan 8.190 nan 0.000 0.432 338 K N 3.075 123.537 120.400 0.104 0.000 2.292 338 K HA 0.697 5.017 4.320 0.000 0.000 0.257 338 K C -1.973 174.613 176.600 -0.024 0.000 0.940 338 K CA -0.836 55.373 56.287 -0.131 0.000 0.811 338 K CB 1.945 34.304 32.500 -0.234 0.000 1.120 338 K HN 0.781 nan 8.250 nan 0.000 0.428 339 L N 5.116 126.301 121.223 -0.063 0.000 2.345 339 L HA 0.434 4.774 4.340 0.000 0.000 0.274 339 L C -1.141 175.716 176.870 -0.021 0.000 0.999 339 L CA -0.362 54.496 54.840 0.030 0.000 0.849 339 L CB 1.065 43.217 42.059 0.156 0.000 1.220 339 L HN 0.593 nan 8.230 nan 0.000 0.422 340 R N 5.774 126.273 120.500 -0.001 0.000 2.229 340 R HA 0.432 4.772 4.340 0.000 0.000 0.332 340 R C -2.462 173.851 176.300 0.022 0.000 0.989 340 R CA -1.968 54.136 56.100 0.007 0.000 0.842 340 R CB 1.102 31.418 30.300 0.026 0.000 1.119 340 R HN 0.430 nan 8.270 nan 0.000 0.456 341 P HA -0.003 nan 4.420 nan 0.000 0.262 341 P C 0.779 178.091 177.300 0.019 0.000 1.199 341 P CA 0.772 63.885 63.100 0.021 0.000 0.763 341 P CB 0.550 32.262 31.700 0.021 0.000 0.790 342 G N 2.914 111.724 108.800 0.017 0.000 2.176 342 G HA2 -0.238 3.723 3.960 0.000 0.000 0.253 342 G HA3 -0.238 3.723 3.960 0.000 0.000 0.253 342 G C 0.437 175.349 174.900 0.020 0.000 0.979 342 G CA -0.144 44.965 45.100 0.015 0.000 0.641 342 G HN 0.589 nan 8.290 nan 0.000 0.530 343 Q N 0.149 119.965 119.800 0.026 0.000 2.115 343 Q HA 0.471 4.811 4.340 0.000 0.000 0.249 343 Q C 1.045 177.072 176.000 0.045 0.000 0.830 343 Q CA 0.156 55.980 55.803 0.035 0.000 1.104 343 Q CB 0.929 29.691 28.738 0.040 0.000 1.207 343 Q HN 1.827 nan 8.270 nan 0.000 0.464 344 G N 1.681 110.503 108.800 0.036 0.000 2.916 344 G HA2 -0.274 3.686 3.960 0.000 0.000 0.533 344 G HA3 -0.274 3.686 3.960 0.000 0.000 0.533 344 G C -0.719 174.216 174.900 0.059 0.000 1.516 344 G CA -0.685 44.440 45.100 0.041 0.000 0.944 344 G HN 0.344 nan 8.290 nan 0.000 0.555 345 L N 0.670 121.927 121.223 0.057 0.000 2.326 345 L HA 0.561 4.901 4.340 0.000 0.000 0.278 345 L C 0.584 177.531 176.870 0.128 0.000 1.092 345 L CA -0.228 54.662 54.840 0.083 0.000 0.810 345 L CB 1.015 43.103 42.059 0.048 0.000 1.153 345 L HN 0.705 nan 8.230 nan 0.000 0.439 346 E N 2.940 123.239 120.200 0.166 0.000 2.246 346 E HA 0.108 4.458 4.350 0.000 0.000 0.266 346 E C -1.683 175.060 176.600 0.238 0.000 0.880 346 E CA -0.711 55.829 56.400 0.233 0.000 0.762 346 E CB 1.896 31.782 29.700 0.310 0.000 1.180 346 E HN 0.426 nan 8.360 nan 0.000 0.416 347 W N 5.408 126.785 121.300 0.128 0.000 2.304 347 W HA 0.217 4.877 4.660 0.000 0.000 0.313 347 W C -0.206 176.362 176.519 0.082 0.000 1.323 347 W CA 0.063 57.494 57.345 0.143 0.000 1.223 347 W CB 0.342 29.908 29.460 0.178 0.000 1.237 347 W HN 0.657 nan 8.180 nan 0.000 0.535 348 I N 4.509 124.722 120.570 -0.595 0.000 2.556 348 I HA 0.366 4.536 4.170 0.000 0.000 0.251 348 I C 1.488 177.015 176.117 -0.984 0.000 1.105 348 I CA 1.129 61.985 61.300 -0.740 0.000 1.436 348 I CB -0.396 37.264 38.000 -0.565 0.000 1.139 348 I HN 0.579 nan 8.210 nan 0.000 0.438 349 G N -0.805 107.232 108.800 -1.273 0.000 2.320 349 G HA2 0.330 4.291 3.960 0.000 0.000 0.296 349 G HA3 0.330 4.291 3.960 0.000 0.000 0.296 349 G C -2.250 172.507 174.900 -0.239 0.000 1.306 349 G CA -0.595 43.843 45.100 -1.104 0.000 0.836 349 G HN -0.100 nan 8.290 nan 0.000 0.517 350 D N -0.966 119.477 120.400 0.071 0.000 2.493 350 D HA 0.808 5.448 4.640 0.000 0.000 0.239 350 D C -0.784 175.738 176.300 0.370 0.000 1.049 350 D CA -0.232 54.008 54.000 0.401 0.000 1.008 350 D CB 2.559 43.654 40.800 0.493 0.000 1.398 350 D HN 0.616 nan 8.370 nan 0.000 0.513 351 I N 0.684 121.579 120.570 0.542 0.000 2.715 351 I HA 0.218 4.388 4.170 0.000 0.000 0.288 351 I C -2.076 173.978 176.117 -0.104 0.000 1.371 351 I CA -0.759 60.683 61.300 0.237 0.000 1.056 351 I CB 1.499 39.579 38.000 0.134 0.000 1.339 351 I HN 0.231 nan 8.210 nan 0.000 0.425 352 Y N 10.058 129.993 120.300 -0.608 0.000 2.454 352 Y HA 0.537 5.088 4.550 0.000 0.000 0.345 352 Y C -2.106 173.472 175.900 -0.537 0.000 0.970 352 Y CA -2.358 55.122 58.100 -1.034 0.000 1.204 352 Y CB 1.071 38.659 38.460 -1.453 0.000 1.122 352 Y HN 0.430 nan 8.280 nan 0.000 0.514 353 P HA -0.111 nan 4.420 nan 0.000 0.219 353 P C 1.348 178.245 177.300 -0.671 0.000 1.146 353 P CA 1.894 64.558 63.100 -0.727 0.000 0.808 353 P CB 0.289 31.335 31.700 -1.090 0.000 0.779 354 G N -0.875 107.278 108.800 -1.079 0.000 2.650 354 G HA2 -0.094 3.866 3.960 0.000 0.000 0.214 354 G HA3 -0.094 3.866 3.960 0.000 0.000 0.214 354 G C 1.388 176.121 174.900 -0.277 0.000 1.136 354 G CA 0.976 45.688 45.100 -0.646 0.000 0.789 354 G HN 0.457 nan 8.290 nan 0.000 0.536 355 S N -2.455 113.130 115.700 -0.191 0.000 2.663 355 S HA 0.395 4.865 4.470 0.000 0.000 0.247 355 S C 1.782 176.375 174.600 -0.013 0.000 1.074 355 S CA 1.055 59.258 58.200 0.004 0.000 0.955 355 S CB 0.360 63.651 63.200 0.151 0.000 0.901 355 S HN 1.420 nan 8.310 nan 0.000 0.505 356 G N 2.082 110.846 108.800 -0.060 0.000 2.195 356 G HA2 -0.251 3.710 3.960 0.000 0.000 0.246 356 G HA3 -0.251 3.710 3.960 0.000 0.000 0.246 356 G C 0.155 175.081 174.900 0.043 0.000 0.984 356 G CA 0.088 45.179 45.100 -0.016 0.000 0.633 356 G HN 1.321 nan 8.290 nan 0.000 0.525 357 I N 1.209 121.823 120.570 0.074 0.000 2.752 357 I HA 0.618 4.789 4.170 0.000 0.000 0.287 357 I C 0.545 176.771 176.117 0.181 0.000 1.188 357 I CA 0.438 61.820 61.300 0.137 0.000 1.427 357 I CB 0.891 38.994 38.000 0.173 0.000 1.365 357 I HN 0.355 nan 8.210 nan 0.000 0.585 358 T N 1.992 116.656 114.554 0.182 0.000 2.916 358 T HA 0.529 4.879 4.350 0.000 0.000 0.292 358 T C -0.592 174.184 174.700 0.126 0.000 1.055 358 T CA -1.056 61.119 62.100 0.125 0.000 1.009 358 T CB 1.440 70.264 68.868 -0.074 0.000 1.118 358 T HN 0.796 nan 8.240 nan 0.000 0.497 359 N N 0.253 118.978 118.700 0.041 0.000 2.295 359 N HA 0.478 5.218 4.740 0.000 0.000 0.293 359 N C -1.826 173.609 175.510 -0.124 0.000 1.040 359 N CA -0.630 52.492 53.050 0.120 0.000 0.840 359 N CB 2.050 40.700 38.487 0.271 0.000 1.468 359 N HN 0.548 nan 8.380 nan 0.000 0.478 360 Y N 0.416 120.762 120.300 0.076 0.000 2.485 360 Y HA 0.270 4.820 4.550 0.000 0.000 0.345 360 Y C 0.241 176.120 175.900 -0.034 0.000 0.998 360 Y CA -0.997 57.053 58.100 -0.083 0.000 1.059 360 Y CB 1.305 39.764 38.460 -0.001 0.000 1.234 360 Y HN 0.454 nan 8.280 nan 0.000 0.461 361 N N 2.545 121.263 118.700 0.030 0.000 2.411 361 N HA -0.031 4.709 4.740 0.000 0.000 0.259 361 N C 0.831 176.490 175.510 0.247 0.000 1.103 361 N CA 0.029 53.221 53.050 0.236 0.000 0.954 361 N CB 0.770 39.451 38.487 0.323 0.000 1.085 361 N HN 0.910 nan 8.380 nan 0.000 0.485 362 E N 2.803 123.120 120.200 0.195 0.000 2.448 362 E HA -0.239 4.111 4.350 0.000 0.000 0.203 362 E C 0.950 177.573 176.600 0.037 0.000 1.046 362 E CA 1.103 57.566 56.400 0.106 0.000 0.871 362 E CB 0.070 29.820 29.700 0.083 0.000 0.790 362 E HN 0.574 nan 8.360 nan 0.000 0.545 363 K N -0.068 120.353 120.400 0.035 0.000 2.365 363 K HA -0.013 4.307 4.320 0.000 0.000 0.197 363 K C 0.190 176.544 176.600 -0.409 0.000 1.042 363 K CA 0.525 56.703 56.287 -0.181 0.000 0.987 363 K CB 0.169 32.539 32.500 -0.217 0.000 0.779 363 K HN 0.169 nan 8.250 nan 0.000 0.484 364 F N 0.033 119.998 119.950 0.025 0.000 2.764 364 F HA 0.298 4.825 4.527 0.000 0.000 0.310 364 F C 1.267 177.036 175.800 -0.052 0.000 1.124 364 F CA -0.529 57.479 58.000 0.012 0.000 1.252 364 F CB 0.738 39.764 39.000 0.042 0.000 1.010 364 F HN -0.178 nan 8.300 nan 0.000 0.518 365 K N 0.568 120.969 120.400 0.001 0.000 2.026 365 K HA -0.080 4.240 4.320 0.000 0.000 0.208 365 K C 1.756 178.224 176.600 -0.219 0.000 1.048 365 K CA 1.670 57.827 56.287 -0.218 0.000 0.929 365 K CB -0.070 32.331 32.500 -0.166 0.000 0.713 365 K HN 0.101 nan 8.250 nan 0.000 0.439 366 S N -0.117 115.514 115.700 -0.115 0.000 2.631 366 S HA 0.073 4.543 4.470 0.000 0.000 0.217 366 S C 1.315 175.883 174.600 -0.053 0.000 0.958 366 S CA 0.242 58.388 58.200 -0.091 0.000 0.920 366 S CB 0.359 63.517 63.200 -0.070 0.000 0.776 366 S HN 0.193 nan 8.310 nan 0.000 0.517 367 K N 1.461 121.852 120.400 -0.015 0.000 2.325 367 K HA 0.460 4.780 4.320 0.000 0.000 0.203 367 K C 0.366 176.985 176.600 0.033 0.000 1.128 367 K CA 0.510 56.818 56.287 0.036 0.000 0.931 367 K CB 0.342 32.916 32.500 0.123 0.000 1.125 367 K HN 0.225 nan 8.250 nan 0.000 0.487 368 A N 0.485 123.341 122.820 0.061 0.000 2.324 368 A HA 0.587 4.907 4.320 0.000 0.000 0.330 368 A C -1.071 176.546 177.584 0.055 0.000 1.165 368 A CA -0.541 51.513 52.037 0.029 0.000 0.813 368 A CB 1.445 20.470 19.000 0.041 0.000 1.197 368 A HN 0.177 nan 8.150 nan 0.000 0.484 369 T N 3.212 117.780 114.554 0.023 0.000 2.864 369 T HA 0.447 4.798 4.350 0.000 0.000 0.299 369 T C -0.775 173.965 174.700 0.067 0.000 1.011 369 T CA -0.305 61.850 62.100 0.092 0.000 0.975 369 T CB 0.451 69.329 68.868 0.016 0.000 0.962 369 T HN 0.343 nan 8.240 nan 0.000 0.448 370 L N 4.358 125.679 121.223 0.163 0.000 2.305 370 L HA 0.699 5.040 4.340 0.000 0.000 0.281 370 L C 0.959 177.900 176.870 0.119 0.000 1.085 370 L CA 0.116 54.986 54.840 0.048 0.000 0.813 370 L CB 0.820 42.871 42.059 -0.012 0.000 1.157 370 L HN 0.903 nan 8.230 nan 0.000 0.436 371 T N 0.593 115.242 114.554 0.159 0.000 2.816 371 T HA 0.892 5.242 4.350 0.000 0.000 0.299 371 T C -0.609 174.270 174.700 0.298 0.000 1.230 371 T CA -0.532 61.682 62.100 0.190 0.000 1.007 371 T CB 1.721 70.677 68.868 0.147 0.000 1.289 371 T HN 0.553 nan 8.240 nan 0.000 0.508 372 V N -1.623 118.460 119.914 0.281 0.000 3.159 372 V HA 0.869 4.989 4.120 0.000 0.000 0.308 372 V C -1.872 174.420 176.094 0.330 0.000 1.190 372 V CA -0.948 61.556 62.300 0.339 0.000 1.037 372 V CB 2.058 34.032 31.823 0.251 0.000 1.060 372 V HN 1.072 nan 8.190 nan 0.000 0.437 373 D N 1.004 121.606 120.400 0.336 0.000 2.438 373 D HA 0.392 5.032 4.640 0.000 0.000 0.257 373 D C 0.919 177.325 176.300 0.176 0.000 1.148 373 D CA 0.170 54.316 54.000 0.244 0.000 0.902 373 D CB 1.673 42.650 40.800 0.295 0.000 1.062 373 D HN 0.687 nan 8.370 nan 0.000 0.518 374 T N 0.961 115.617 114.554 0.170 0.000 2.778 374 T HA -0.159 4.191 4.350 0.000 0.000 0.269 374 T C 1.728 176.469 174.700 0.068 0.000 1.050 374 T CA 2.092 64.286 62.100 0.158 0.000 1.137 374 T CB 0.148 69.060 68.868 0.074 0.000 0.860 374 T HN 0.497 nan 8.240 nan 0.000 0.468 375 S N 1.130 116.851 115.700 0.036 0.000 2.371 375 S HA -0.061 4.409 4.470 0.000 0.000 0.224 375 S C 2.148 176.724 174.600 -0.040 0.000 1.029 375 S CA 1.143 59.343 58.200 0.000 0.000 0.978 375 S CB -0.316 62.889 63.200 0.008 0.000 0.833 375 S HN 0.619 nan 8.310 nan 0.000 0.466 376 S N 0.128 115.796 115.700 -0.053 0.000 2.540 376 S HA 0.355 4.825 4.470 0.000 0.000 0.218 376 S C 0.538 174.975 174.600 -0.273 0.000 0.977 376 S CA 0.132 58.265 58.200 -0.111 0.000 0.918 376 S CB -0.244 62.928 63.200 -0.048 0.000 0.806 376 S HN 0.260 nan 8.310 nan 0.000 0.496 377 S N 1.037 116.493 115.700 -0.406 0.000 3.682 377 S HA -0.123 4.347 4.470 0.000 0.000 0.354 377 S C -0.065 173.757 174.600 -1.297 0.000 1.034 377 S CA 0.966 58.500 58.200 -1.110 0.000 1.084 377 S CB -1.953 60.754 63.200 -0.822 0.000 0.903 377 S HN 0.798 nan 8.310 nan 0.000 0.470 378 T N 1.582 115.707 114.554 -0.714 0.000 2.829 378 T HA 0.712 5.062 4.350 0.000 0.000 0.280 378 T C 0.065 174.590 174.700 -0.291 0.000 0.999 378 T CA 0.113 61.901 62.100 -0.519 0.000 0.983 378 T CB 1.818 70.397 68.868 -0.482 0.000 0.968 378 T HN 0.509 nan 8.240 nan 0.000 0.446 379 A N 2.858 125.603 122.820 -0.126 0.000 2.312 379 A HA 0.802 5.122 4.320 0.000 0.000 0.326 379 A C -1.454 176.132 177.584 0.004 0.000 1.172 379 A CA -0.530 51.608 52.037 0.167 0.000 0.821 379 A CB 0.433 19.657 19.000 0.372 0.000 1.166 379 A HN 0.794 nan 8.150 nan 0.000 0.493 380 Y N 0.210 120.718 120.300 0.347 0.000 2.499 380 Y HA 0.671 5.221 4.550 0.000 0.000 0.347 380 Y C 0.010 175.819 175.900 -0.151 0.000 0.987 380 Y CA -0.692 57.495 58.100 0.145 0.000 1.044 380 Y CB 2.415 40.905 38.460 0.051 0.000 1.245 380 Y HN 0.694 nan 8.280 nan 0.000 0.461 381 M N 3.147 122.553 119.600 -0.322 0.000 2.165 381 M HA 0.340 4.820 4.480 0.000 0.000 0.283 381 M C -1.752 174.323 176.300 -0.374 0.000 0.978 381 M CA -0.411 54.496 55.300 -0.656 0.000 0.948 381 M CB 1.530 33.200 32.600 -1.548 0.000 1.599 381 M HN 0.728 nan 8.290 nan 0.000 0.450 382 Q N 4.873 124.537 119.800 -0.227 0.000 2.290 382 Q HA 0.529 4.870 4.340 0.000 0.000 0.259 382 Q C -1.834 174.070 176.000 -0.160 0.000 0.941 382 Q CA -0.512 55.193 55.803 -0.163 0.000 0.912 382 Q CB 1.444 30.121 28.738 -0.102 0.000 1.244 382 Q HN 0.798 nan 8.270 nan 0.000 0.441 383 L N 2.839 123.964 121.223 -0.163 0.000 2.272 383 L HA 0.409 4.749 4.340 0.000 0.000 0.289 383 L C -0.306 176.522 176.870 -0.069 0.000 1.032 383 L CA -0.410 54.357 54.840 -0.121 0.000 0.810 383 L CB 1.787 43.746 42.059 -0.167 0.000 1.205 383 L HN 0.615 nan 8.230 nan 0.000 0.422 384 S N 0.687 116.362 115.700 -0.040 0.000 2.690 384 S HA 0.306 4.777 4.470 0.000 0.000 0.291 384 S C 0.412 175.004 174.600 -0.014 0.000 1.138 384 S CA -0.745 57.437 58.200 -0.030 0.000 1.013 384 S CB 1.597 64.778 63.200 -0.031 0.000 1.053 384 S HN 0.620 nan 8.310 nan 0.000 0.539 385 S N 1.099 116.791 115.700 -0.013 0.000 3.447 385 S HA -0.116 4.354 4.470 0.000 0.000 0.371 385 S C 0.006 174.609 174.600 0.006 0.000 0.951 385 S CA -0.104 58.093 58.200 -0.005 0.000 1.269 385 S CB -1.332 61.865 63.200 -0.006 0.000 0.919 385 S HN 0.504 nan 8.310 nan 0.000 0.516 386 L N 1.028 122.255 121.223 0.006 0.000 2.601 386 L HA 0.338 4.678 4.340 0.000 0.000 0.277 386 L C 0.842 177.729 176.870 0.027 0.000 1.219 386 L CA 1.040 55.893 54.840 0.021 0.000 0.915 386 L CB -0.721 41.347 42.059 0.015 0.000 1.160 386 L HN 0.576 nan 8.230 nan 0.000 0.494 387 A N 2.610 125.455 122.820 0.041 0.000 2.386 387 A HA 0.575 4.896 4.320 0.000 0.000 0.308 387 A C 0.909 178.525 177.584 0.052 0.000 1.128 387 A CA 0.178 52.238 52.037 0.038 0.000 0.789 387 A CB 1.149 20.169 19.000 0.034 0.000 1.325 387 A HN 0.764 nan 8.150 nan 0.000 0.437 388 S N -0.288 115.438 115.700 0.044 0.000 2.419 388 S HA -0.177 4.293 4.470 0.000 0.000 0.235 388 S C 0.993 175.630 174.600 0.062 0.000 1.019 388 S CA 2.096 60.326 58.200 0.049 0.000 0.982 388 S CB -0.393 62.829 63.200 0.037 0.000 0.789 388 S HN 0.709 nan 8.310 nan 0.000 0.490 389 E N 1.216 121.453 120.200 0.062 0.000 2.409 389 E HA -0.009 4.341 4.350 0.000 0.000 0.198 389 E C 1.210 177.878 176.600 0.113 0.000 1.024 389 E CA 0.894 57.337 56.400 0.072 0.000 0.861 389 E CB -0.127 29.607 29.700 0.057 0.000 0.788 389 E HN 0.580 nan 8.360 nan 0.000 0.521 390 D N -0.144 120.335 120.400 0.132 0.000 2.347 390 D HA 0.009 4.649 4.640 0.000 0.000 0.213 390 D C -0.069 176.376 176.300 0.242 0.000 0.985 390 D CA 0.352 54.479 54.000 0.211 0.000 0.879 390 D CB 0.121 41.028 40.800 0.177 0.000 0.919 390 D HN -0.062 nan 8.370 nan 0.000 0.526 391 S N 0.671 116.464 115.700 0.155 0.000 2.466 391 S HA 0.435 4.905 4.470 0.000 0.000 0.286 391 S C 0.234 174.894 174.600 0.101 0.000 1.221 391 S CA -0.285 57.998 58.200 0.139 0.000 1.091 391 S CB 0.710 63.963 63.200 0.088 0.000 0.956 391 S HN 0.311 nan 8.310 nan 0.000 0.501 392 A N 3.129 126.006 122.820 0.094 0.000 2.467 392 A HA 0.702 5.022 4.320 0.000 0.000 0.301 392 A C -1.848 175.664 177.584 -0.120 0.000 1.126 392 A CA -0.769 51.217 52.037 -0.085 0.000 0.632 392 A CB 0.551 19.384 19.000 -0.279 0.000 1.331 392 A HN 0.564 nan 8.150 nan 0.000 0.482 393 L N 0.490 121.601 121.223 -0.188 0.000 2.289 393 L HA 0.712 5.052 4.340 0.000 0.000 0.285 393 L C -1.636 175.103 176.870 -0.217 0.000 1.049 393 L CA -0.111 54.659 54.840 -0.117 0.000 0.804 393 L CB 0.641 42.663 42.059 -0.062 0.000 1.195 393 L HN 0.532 nan 8.230 nan 0.000 0.428 394 Y N 4.674 124.988 120.300 0.023 0.000 2.328 394 Y HA 0.517 5.067 4.550 0.000 0.000 0.336 394 Y C -0.907 175.088 175.900 0.158 0.000 0.960 394 Y CA -0.338 57.867 58.100 0.175 0.000 1.134 394 Y CB 1.189 39.782 38.460 0.222 0.000 1.166 394 Y HN 0.445 nan 8.280 nan 0.000 0.464 395 Y N 1.699 122.246 120.300 0.413 0.000 2.487 395 Y HA 0.616 5.166 4.550 0.000 0.000 0.337 395 Y C 0.150 176.078 175.900 0.047 0.000 1.076 395 Y CA -1.324 56.951 58.100 0.292 0.000 1.115 395 Y CB 1.480 40.225 38.460 0.475 0.000 1.235 395 Y HN 0.684 nan 8.280 nan 0.000 0.468 396 c N 0.527 119.050 118.600 -0.128 0.000 2.456 396 c HA 1.020 5.590 4.570 0.000 0.000 0.325 396 c C -0.294 173.553 174.090 -0.405 0.000 1.217 396 c CA -0.856 55.045 56.329 -0.712 0.000 1.687 396 c CB 0.320 42.050 42.510 -1.300 0.000 2.270 396 c HN 1.012 nan 8.230 nan 0.000 0.499 397 A N 1.825 124.337 122.820 -0.514 0.000 2.475 397 A HA 0.963 5.283 4.320 0.000 0.000 0.301 397 A C -0.198 177.152 177.584 -0.390 0.000 1.059 397 A CA 0.158 51.834 52.037 -0.603 0.000 0.710 397 A CB 1.294 19.547 19.000 -1.245 0.000 1.288 397 A HN 1.963 nan 8.150 nan 0.000 0.408 398 G N -0.038 108.613 108.800 -0.248 0.000 2.454 398 G HA2 0.545 4.505 3.960 0.000 0.000 0.329 398 G HA3 0.545 4.505 3.960 0.000 0.000 0.329 398 G C -0.539 174.290 174.900 -0.120 0.000 1.177 398 G CA -0.427 44.600 45.100 -0.121 0.000 0.951 398 G HN 0.852 nan 8.290 nan 0.000 0.485 399 Q N -0.254 119.513 119.800 -0.055 0.000 2.259 399 Q HA 0.549 4.890 4.340 0.000 0.000 0.246 399 Q C -1.864 174.113 176.000 -0.038 0.000 0.920 399 Q CA -0.575 55.153 55.803 -0.126 0.000 0.895 399 Q CB 1.355 29.922 28.738 -0.285 0.000 1.220 399 Q HN 0.568 nan 8.270 nan 0.000 0.439 400 Y N 0.375 120.531 120.300 -0.239 0.000 2.457 400 Y HA 0.329 4.879 4.550 0.000 0.000 0.322 400 Y C 0.120 175.945 175.900 -0.124 0.000 1.218 400 Y CA 0.375 58.328 58.100 -0.245 0.000 1.116 400 Y CB 1.497 39.871 38.460 -0.143 0.000 1.335 400 Y HN 0.847 nan 8.280 nan 0.000 0.452 401 G N 4.799 113.337 108.800 -0.437 0.000 2.221 401 G HA2 -0.374 3.586 3.960 0.000 0.000 0.265 401 G HA3 -0.374 3.586 3.960 0.000 0.000 0.265 401 G C 0.423 175.240 174.900 -0.139 0.000 1.041 401 G CA 0.780 45.745 45.100 -0.224 0.000 0.807 401 G HN 1.310 nan 8.290 nan 0.000 0.502 402 N N -3.007 115.592 118.700 -0.169 0.000 2.948 402 N HA -0.178 4.563 4.740 0.000 0.000 0.239 402 N C -0.334 175.070 175.510 -0.177 0.000 0.954 402 N CA 1.140 54.091 53.050 -0.165 0.000 0.941 402 N CB -0.536 37.898 38.487 -0.088 0.000 1.101 402 N HN 0.426 nan 8.380 nan 0.000 0.579 403 L N 0.443 121.557 121.223 -0.182 0.000 2.333 403 L HA 0.321 4.661 4.340 0.000 0.000 0.280 403 L C 0.842 177.607 176.870 -0.176 0.000 1.004 403 L CA -0.322 54.461 54.840 -0.095 0.000 0.820 403 L CB 0.565 42.610 42.059 -0.024 0.000 1.247 403 L HN 0.115 nan 8.230 nan 0.000 0.416 404 W N 2.035 123.296 121.300 -0.064 0.000 2.402 404 W HA -0.065 4.596 4.660 0.000 0.000 0.286 404 W C 0.740 176.998 176.519 -0.436 0.000 1.221 404 W CA 0.649 57.855 57.345 -0.232 0.000 1.257 404 W CB -0.122 29.152 29.460 -0.310 0.000 1.120 404 W HN 0.312 nan 8.180 nan 0.000 0.551 405 F N -0.687 119.313 119.950 0.084 0.000 2.530 405 F HA 0.454 4.981 4.527 0.001 0.000 0.318 405 F C 1.132 176.917 175.800 -0.024 0.000 1.356 405 F CA -0.479 57.486 58.000 -0.060 0.000 1.135 405 F CB -0.294 38.761 39.000 0.091 0.000 1.315 405 F HN -0.157 nan 8.300 nan 0.000 0.549 406 A N -0.014 122.759 122.820 -0.078 0.000 1.935 406 A HA 0.091 4.411 4.320 0.000 0.000 0.214 406 A C -0.041 177.171 177.584 -0.620 0.000 1.178 406 A CA 1.130 52.972 52.037 -0.324 0.000 0.640 406 A CB -0.178 18.573 19.000 -0.413 0.000 0.825 406 A HN 0.420 nan 8.150 nan 0.000 0.447 407 Y N -2.733 117.555 120.300 -0.020 0.000 2.425 407 Y HA 0.501 5.052 4.550 0.000 0.000 0.344 407 Y C -0.890 174.997 175.900 -0.022 0.000 0.969 407 Y CA -0.969 57.135 58.100 0.007 0.000 1.052 407 Y CB 1.359 39.713 38.460 -0.178 0.000 1.215 407 Y HN 0.290 nan 8.280 nan 0.000 0.451 408 W N 0.825 122.189 121.300 0.107 0.000 2.781 408 W HA 0.707 5.367 4.660 0.000 0.000 0.345 408 W C 0.320 176.913 176.519 0.122 0.000 1.085 408 W CA -1.030 56.370 57.345 0.092 0.000 1.198 408 W CB 1.500 30.973 29.460 0.022 0.000 1.423 408 W HN 0.665 nan 8.180 nan 0.000 0.532 409 G N 0.289 109.323 108.800 0.389 0.000 2.557 409 G HA2 0.187 4.147 3.960 0.000 0.000 0.292 409 G HA3 0.187 4.147 3.960 0.000 0.000 0.292 409 G C 0.174 175.324 174.900 0.416 0.000 1.237 409 G CA -0.398 44.871 45.100 0.282 0.000 0.978 409 G HN 0.499 nan 8.290 nan 0.000 0.498 410 Q N -0.451 119.499 119.800 0.250 0.000 2.425 410 Q HA 0.208 4.549 4.340 0.000 0.000 0.204 410 Q C 1.126 177.156 176.000 0.051 0.000 0.933 410 Q CA 0.706 56.644 55.803 0.225 0.000 0.939 410 Q CB 0.505 29.315 28.738 0.121 0.000 1.044 410 Q HN 1.025 nan 8.270 nan 0.000 0.513 411 G N 0.847 109.593 108.800 -0.090 0.000 2.705 411 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 411 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 411 G C -0.618 174.190 174.900 -0.154 0.000 1.285 411 G CA -0.559 44.263 45.100 -0.464 0.000 0.800 411 G HN 0.060 nan 8.290 nan 0.000 0.611 412 T N 1.762 116.285 114.554 -0.052 0.000 2.833 412 T HA 0.490 4.840 4.350 0.000 0.000 0.297 412 T C 0.163 174.922 174.700 0.098 0.000 1.015 412 T CA -0.382 61.753 62.100 0.058 0.000 0.963 412 T CB 1.420 70.369 68.868 0.135 0.000 0.955 412 T HN 1.096 nan 8.240 nan 0.000 0.449 413 L N 5.573 126.830 121.223 0.057 0.000 2.361 413 L HA 0.507 4.848 4.340 0.000 0.000 0.278 413 L C -0.628 176.314 176.870 0.121 0.000 1.113 413 L CA 0.050 54.938 54.840 0.080 0.000 0.849 413 L CB 0.397 42.480 42.059 0.040 0.000 1.155 413 L HN 0.388 nan 8.230 nan 0.000 0.452 414 V N 4.906 124.937 119.914 0.195 0.000 2.350 414 V HA 0.423 4.543 4.120 0.000 0.000 0.276 414 V C 0.117 176.293 176.094 0.136 0.000 1.028 414 V CA -0.351 62.053 62.300 0.172 0.000 0.860 414 V CB 1.379 33.347 31.823 0.243 0.000 0.990 414 V HN 0.871 nan 8.190 nan 0.000 0.453 415 T N 4.633 119.239 114.554 0.086 0.000 2.791 415 T HA 0.388 4.738 4.350 0.000 0.000 0.288 415 T C -0.391 174.342 174.700 0.056 0.000 0.999 415 T CA -0.295 61.846 62.100 0.069 0.000 0.952 415 T CB 1.468 70.367 68.868 0.051 0.000 0.938 415 T HN 0.572 nan 8.240 nan 0.000 0.444 416 V N 4.263 124.212 119.914 0.058 0.000 2.370 416 V HA 0.649 4.770 4.120 0.000 0.000 0.279 416 V C 0.555 176.671 176.094 0.035 0.000 1.029 416 V CA -0.537 61.789 62.300 0.044 0.000 0.870 416 V CB 0.647 32.499 31.823 0.048 0.000 0.984 416 V HN 0.991 nan 8.190 nan 0.000 0.451 417 S N 0.000 115.716 115.700 0.027 0.000 2.498 417 S HA 0.000 4.470 4.470 0.000 0.000 0.327 417 S CA 0.000 58.214 58.200 0.023 0.000 1.107 417 S CB 0.000 63.211 63.200 0.018 0.000 0.593 417 S HN 0.000 nan 8.310 nan 0.000 0.517