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 3hf9_1_n DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.728 174.700 0.046 0.000 1.109 302 T CA 0.000 62.128 62.100 0.047 0.000 1.349 302 T CB 0.000 68.906 68.868 0.063 0.000 0.612 303 I N 2.388 122.989 120.570 0.050 0.000 2.530 303 I HA 0.770 4.940 4.170 0.000 0.000 0.297 303 I C -0.256 175.903 176.117 0.069 0.000 1.011 303 I CA -1.031 60.303 61.300 0.057 0.000 1.107 303 I CB 1.780 39.813 38.000 0.056 0.000 1.285 303 I HN 0.409 nan 8.210 nan 0.000 0.436 304 V N 3.787 123.747 119.914 0.077 0.000 2.876 304 V HA 0.895 5.015 4.120 0.000 0.000 0.312 304 V C -0.581 175.574 176.094 0.101 0.000 1.085 304 V CA -0.488 61.865 62.300 0.087 0.000 0.945 304 V CB 2.245 34.116 31.823 0.080 0.000 1.017 304 V HN 0.954 nan 8.190 nan 0.000 0.428 305 A N 5.151 128.040 122.820 0.114 0.000 2.459 305 A HA 0.936 5.256 4.320 0.000 0.000 0.296 305 A C -1.551 176.119 177.584 0.143 0.000 1.039 305 A CA -0.443 51.672 52.037 0.129 0.000 0.698 305 A CB 1.614 20.690 19.000 0.126 0.000 1.261 305 A HN 1.376 nan 8.150 nan 0.000 0.405 306 L N -1.029 120.297 121.223 0.171 0.000 2.424 306 L HA 0.790 5.130 4.340 0.000 0.000 0.258 306 L C -0.722 176.293 176.870 0.242 0.000 0.995 306 L CA -0.826 54.132 54.840 0.196 0.000 0.821 306 L CB 1.566 43.759 42.059 0.223 0.000 1.383 306 L HN 0.472 nan 8.230 nan 0.000 0.410 307 K N 1.503 122.047 120.400 0.241 0.000 2.201 307 K HA 0.564 4.884 4.320 0.000 0.000 0.278 307 K C -1.348 175.441 176.600 0.315 0.000 1.027 307 K CA -0.459 55.939 56.287 0.186 0.000 0.909 307 K CB 1.142 33.712 32.500 0.116 0.000 1.062 307 K HN 0.711 nan 8.250 nan 0.000 0.465 308 Y N 0.116 120.522 120.300 0.176 0.000 2.659 308 Y HA 0.582 5.132 4.550 0.000 0.000 0.333 308 Y C -2.814 173.143 175.900 0.095 0.000 1.064 308 Y CA -3.759 54.416 58.100 0.125 0.000 1.141 308 Y CB 0.191 38.710 38.460 0.097 0.000 1.316 308 Y HN 0.376 nan 8.280 nan 0.000 0.509 309 P HA 0.244 nan 4.420 nan 0.000 0.269 309 P C 0.523 177.883 177.300 0.100 0.000 1.263 309 P CA 1.517 64.682 63.100 0.107 0.000 0.813 309 P CB 0.520 32.298 31.700 0.131 0.000 0.868 310 G N 2.093 110.863 108.800 -0.050 0.000 2.184 310 G HA2 0.058 4.018 3.960 0.000 0.000 0.206 310 G HA3 0.058 4.018 3.960 0.000 0.000 0.206 310 G C 0.264 175.119 174.900 -0.074 0.000 0.995 310 G CA -0.304 44.816 45.100 0.033 0.000 0.651 310 G HN 0.913 nan 8.290 nan 0.000 0.511 311 G N -1.860 106.558 108.800 -0.636 0.000 2.490 311 G HA2 0.795 4.755 3.960 0.000 0.000 0.308 311 G HA3 0.795 4.755 3.960 0.000 0.000 0.308 311 G C -0.980 173.552 174.900 -0.613 0.000 1.286 311 G CA 0.629 45.391 45.100 -0.563 0.000 0.825 311 G HN 1.668 nan 8.290 nan 0.000 0.479 312 V N -2.572 117.244 119.914 -0.165 0.000 3.007 312 V HA 0.901 5.021 4.120 0.000 0.000 0.311 312 V C -0.649 175.616 176.094 0.285 0.000 1.120 312 V CA -1.056 61.285 62.300 0.068 0.000 0.980 312 V CB 1.185 33.071 31.823 0.106 0.000 1.033 312 V HN 1.538 nan 8.190 nan 0.000 0.429 313 V N 4.156 124.260 119.914 0.316 0.000 2.769 313 V HA 0.852 4.972 4.120 0.000 0.000 0.312 313 V C -0.670 175.534 176.094 0.183 0.000 1.061 313 V CA -0.605 61.849 62.300 0.257 0.000 0.931 313 V CB 1.852 33.818 31.823 0.239 0.000 1.010 313 V HN 1.225 nan 8.190 nan 0.000 0.433 314 M N 6.266 125.953 119.600 0.146 0.000 2.386 314 M HA 0.886 5.366 4.480 0.000 0.000 0.293 314 M C -1.349 175.007 176.300 0.094 0.000 1.120 314 M CA -0.364 55.010 55.300 0.123 0.000 0.909 314 M CB 1.947 34.624 32.600 0.128 0.000 1.661 314 M HN 1.005 nan 8.290 nan 0.000 0.452 315 A N 2.723 125.592 122.820 0.082 0.000 2.515 315 A HA 0.972 5.292 4.320 0.000 0.000 0.298 315 A C -0.921 176.697 177.584 0.056 0.000 1.059 315 A CA -0.390 51.686 52.037 0.064 0.000 0.698 315 A CB 1.983 21.025 19.000 0.070 0.000 1.289 315 A HN 1.046 nan 8.150 nan 0.000 0.404 316 G N 1.129 109.952 108.800 0.039 0.000 2.719 316 G HA2 0.549 4.509 3.960 0.000 0.000 0.298 316 G HA3 0.549 4.509 3.960 0.000 0.000 0.298 316 G C -0.893 174.024 174.900 0.028 0.000 1.411 316 G CA -0.251 44.868 45.100 0.032 0.000 0.991 316 G HN 0.941 nan 8.290 nan 0.000 0.509 317 D N 0.480 120.898 120.400 0.029 0.000 2.352 317 D HA 0.080 4.720 4.640 0.000 0.000 0.238 317 D C 0.331 176.636 176.300 0.009 0.000 1.286 317 D CA -0.324 53.689 54.000 0.022 0.000 0.923 317 D CB 1.219 42.028 40.800 0.014 0.000 1.146 317 D HN 0.268 nan 8.370 nan 0.000 0.471 318 R N -0.543 119.957 120.500 0.001 0.000 2.437 318 R HA 0.131 4.471 4.340 0.000 0.000 0.257 318 R C 0.737 177.033 176.300 -0.006 0.000 0.927 318 R CA -0.462 55.636 56.100 -0.003 0.000 1.078 318 R CB -0.156 30.141 30.300 -0.004 0.000 1.161 318 R HN 0.454 nan 8.270 nan 0.000 0.529 319 R N 1.721 122.215 120.500 -0.010 0.000 2.637 319 R HA 0.208 4.548 4.340 0.000 0.000 0.269 319 R C -0.475 175.824 176.300 -0.002 0.000 1.089 319 R CA 0.182 56.275 56.100 -0.011 0.000 1.177 319 R CB 0.726 31.015 30.300 -0.019 0.000 1.091 319 R HN 0.088 nan 8.270 nan 0.000 0.540 320 S N 0.163 115.862 115.700 -0.001 0.000 2.543 320 S HA 0.449 4.919 4.470 0.000 0.000 0.273 320 S C -1.069 173.531 174.600 0.000 0.000 1.152 320 S CA -0.732 57.470 58.200 0.003 0.000 0.910 320 S CB 1.505 64.711 63.200 0.010 0.000 1.105 320 S HN 0.747 nan 8.310 nan 0.000 0.465 321 T N -0.279 114.275 114.554 0.000 0.000 2.912 321 T HA 0.665 5.015 4.350 0.000 0.000 0.288 321 T C -0.596 174.104 174.700 0.001 0.000 1.030 321 T CA -0.695 61.405 62.100 -0.001 0.000 1.020 321 T CB 1.744 70.609 68.868 -0.003 0.000 1.056 321 T HN 0.732 nan 8.240 nan 0.000 0.480 322 Q N 0.861 120.661 119.800 -0.000 0.000 2.644 322 Q HA 0.502 4.842 4.340 0.000 0.000 0.245 322 Q C 0.867 176.867 176.000 -0.001 0.000 1.064 322 Q CA 0.519 56.323 55.803 0.000 0.000 0.860 322 Q CB -0.273 28.465 28.738 0.001 0.000 1.145 322 Q HN 1.283 nan 8.270 nan 0.000 0.515 323 G N 2.765 111.565 108.800 -0.000 0.000 2.559 323 G HA2 -0.376 3.584 3.960 0.000 0.000 0.282 323 G HA3 -0.376 3.584 3.960 0.000 0.000 0.282 323 G C 0.591 175.489 174.900 -0.002 0.000 1.177 323 G CA 0.268 45.367 45.100 -0.001 0.000 0.960 323 G HN 0.550 nan 8.290 nan 0.000 0.540 324 N N 0.563 119.261 118.700 -0.004 0.000 2.405 324 N HA 0.205 4.945 4.740 0.000 0.000 0.175 324 N C 1.282 176.787 175.510 -0.008 0.000 1.051 324 N CA 0.448 53.494 53.050 -0.006 0.000 0.899 324 N CB -0.074 38.410 38.487 -0.006 0.000 1.000 324 N HN 0.552 nan 8.380 nan 0.000 0.451 325 M N 0.894 120.490 119.600 -0.006 0.000 2.239 325 M HA 0.135 4.615 4.480 0.000 0.000 0.348 325 M C 0.035 176.330 176.300 -0.007 0.000 1.239 325 M CA 0.279 55.575 55.300 -0.007 0.000 1.114 325 M CB 1.092 33.690 32.600 -0.005 0.000 1.641 325 M HN -0.115 nan 8.290 nan 0.000 0.453 326 I N 2.529 123.093 120.570 -0.010 0.000 2.337 326 I HA 0.034 4.204 4.170 0.000 0.000 0.291 326 I C 0.877 176.990 176.117 -0.007 0.000 1.046 326 I CA 0.089 61.383 61.300 -0.011 0.000 1.324 326 I CB 0.926 38.917 38.000 -0.016 0.000 1.409 326 I HN 0.844 nan 8.210 nan 0.000 0.494 327 S N 3.452 119.149 115.700 -0.004 0.000 2.523 327 S HA 0.353 4.823 4.470 0.000 0.000 0.217 327 S C 0.554 175.156 174.600 0.002 0.000 0.996 327 S CA -0.161 58.039 58.200 0.000 0.000 0.921 327 S CB 0.666 63.868 63.200 0.003 0.000 0.829 327 S HN 0.696 nan 8.310 nan 0.000 0.495 328 G N 0.470 109.270 108.800 0.000 0.000 2.759 328 G HA2 0.564 4.524 3.960 0.000 0.000 0.297 328 G HA3 0.564 4.524 3.960 0.000 0.000 0.297 328 G C -0.312 174.585 174.900 -0.005 0.000 1.434 328 G CA -0.963 44.139 45.100 0.002 0.000 0.980 328 G HN 0.106 nan 8.290 nan 0.000 0.531 329 R N 0.277 120.774 120.500 -0.006 0.000 2.509 329 R HA 0.166 4.506 4.340 0.000 0.000 0.297 329 R C 0.167 176.460 176.300 -0.011 0.000 0.951 329 R CA 0.253 56.343 56.100 -0.016 0.000 1.103 329 R CB 1.062 31.347 30.300 -0.024 0.000 1.283 329 R HN 0.633 nan 8.270 nan 0.000 0.534 330 D N 0.220 120.622 120.400 0.003 0.000 2.474 330 D HA 0.034 4.674 4.640 0.000 0.000 0.213 330 D C 0.429 176.740 176.300 0.018 0.000 1.120 330 D CA -0.136 53.872 54.000 0.012 0.000 0.836 330 D CB 0.329 41.141 40.800 0.019 0.000 1.019 330 D HN -0.203 nan 8.370 nan 0.000 0.507 331 V N 2.295 122.219 119.914 0.017 0.000 2.509 331 V HA -0.045 4.075 4.120 0.000 0.000 0.297 331 V C 0.866 176.963 176.094 0.005 0.000 1.014 331 V CA 0.318 62.633 62.300 0.025 0.000 1.127 331 V CB -0.093 31.745 31.823 0.024 0.000 0.925 331 V HN 0.044 nan 8.190 nan 0.000 0.480 332 R N 4.928 125.427 120.500 -0.001 0.000 2.234 332 R HA 0.303 4.643 4.340 0.000 0.000 0.324 332 R C 0.450 176.655 176.300 -0.158 0.000 1.054 332 R CA -0.344 55.681 56.100 -0.126 0.000 0.912 332 R CB 1.106 31.265 30.300 -0.235 0.000 1.030 332 R HN 0.630 nan 8.270 nan 0.000 0.455 333 K N 0.946 121.249 120.400 -0.161 0.000 2.391 333 K HA 0.159 4.479 4.320 0.000 0.000 0.197 333 K C -0.037 176.505 176.600 -0.096 0.000 1.087 333 K CA 0.199 56.450 56.287 -0.060 0.000 1.012 333 K CB 1.158 33.657 32.500 -0.002 0.000 0.925 333 K HN 0.206 nan 8.250 nan 0.000 0.547 334 V N 1.963 121.736 119.914 -0.235 0.000 2.370 334 V HA 0.335 4.455 4.120 0.000 0.000 0.283 334 V C -1.096 174.813 176.094 -0.308 0.000 1.023 334 V CA -0.686 61.531 62.300 -0.139 0.000 0.857 334 V CB 0.685 32.476 31.823 -0.053 0.000 0.985 334 V HN 0.057 nan 8.190 nan 0.000 0.443 335 Y N 3.596 123.957 120.300 0.102 0.000 2.499 335 Y HA 0.584 5.134 4.550 0.000 0.000 0.347 335 Y C 0.238 176.202 175.900 0.106 0.000 0.987 335 Y CA -0.922 57.235 58.100 0.095 0.000 1.044 335 Y CB 1.989 40.507 38.460 0.096 0.000 1.245 335 Y HN 0.414 nan 8.280 nan 0.000 0.461 336 I N 2.087 122.815 120.570 0.263 0.000 2.441 336 I HA 0.085 4.255 4.170 0.000 0.000 0.287 336 I C 0.848 177.068 176.117 0.170 0.000 1.049 336 I CA 0.118 61.527 61.300 0.182 0.000 1.381 336 I CB 1.450 39.522 38.000 0.119 0.000 1.409 336 I HN 0.860 nan 8.210 nan 0.000 0.523 337 T N 0.027 114.682 114.554 0.168 0.000 3.015 337 T HA 0.123 4.473 4.350 0.000 0.000 0.250 337 T C 0.103 174.828 174.700 0.042 0.000 1.057 337 T CA 0.001 62.175 62.100 0.123 0.000 1.066 337 T CB 0.073 69.076 68.868 0.225 0.000 0.959 337 T HN 0.743 nan 8.240 nan 0.000 0.488 338 D N 0.003 120.442 120.400 0.065 0.000 2.713 338 D HA 0.189 4.829 4.640 0.000 0.000 0.306 338 D C -0.629 175.686 176.300 0.024 0.000 1.299 338 D CA -0.554 53.469 54.000 0.039 0.000 0.823 338 D CB 0.490 41.319 40.800 0.049 0.000 1.353 338 D HN -0.128 nan 8.370 nan 0.000 0.447 339 D N -0.799 119.583 120.400 -0.030 0.000 2.149 339 D HA -0.111 4.529 4.640 0.000 0.000 0.198 339 D C 0.704 176.794 176.300 -0.350 0.000 0.990 339 D CA 1.638 55.503 54.000 -0.226 0.000 0.839 339 D CB -0.361 40.229 40.800 -0.350 0.000 0.948 339 D HN 0.416 nan 8.370 nan 0.000 0.460 340 Y N -0.202 120.163 120.300 0.109 0.000 2.507 340 Y HA 0.273 4.823 4.550 0.000 0.000 0.254 340 Y C 0.440 176.468 175.900 0.213 0.000 1.171 340 Y CA -0.215 57.978 58.100 0.156 0.000 1.238 340 Y CB 0.405 38.983 38.460 0.197 0.000 1.148 340 Y HN -0.109 nan 8.280 nan 0.000 0.525 341 T N -1.846 112.880 114.554 0.287 0.000 2.883 341 T HA 0.910 5.260 4.350 0.000 0.000 0.301 341 T C -0.780 174.071 174.700 0.252 0.000 1.158 341 T CA -0.830 61.456 62.100 0.311 0.000 1.007 341 T CB 2.236 71.321 68.868 0.361 0.000 1.186 341 T HN 0.042 nan 8.240 nan 0.000 0.499 342 A N 1.177 124.159 122.820 0.270 0.000 2.594 342 A HA 0.914 5.234 4.320 0.000 0.000 0.295 342 A C -0.211 177.524 177.584 0.251 0.000 1.071 342 A CA -0.606 51.578 52.037 0.244 0.000 0.685 342 A CB 1.519 20.635 19.000 0.193 0.000 1.285 342 A HN 1.674 nan 8.150 nan 0.000 0.405 343 T N -0.988 113.719 114.554 0.255 0.000 2.876 343 T HA 0.788 5.138 4.350 0.000 0.000 0.289 343 T C -0.027 174.799 174.700 0.209 0.000 1.014 343 T CA -0.027 62.213 62.100 0.234 0.000 0.986 343 T CB 1.724 70.756 68.868 0.273 0.000 1.021 343 T HN 1.822 nan 8.240 nan 0.000 0.458 344 G N 1.906 110.799 108.800 0.155 0.000 2.513 344 G HA2 0.662 4.622 3.960 0.000 0.000 0.317 344 G HA3 0.662 4.622 3.960 0.000 0.000 0.317 344 G C -1.375 173.565 174.900 0.067 0.000 1.277 344 G CA -0.848 44.319 45.100 0.111 0.000 0.955 344 G HN 0.748 nan 8.290 nan 0.000 0.484 345 I N 1.119 121.717 120.570 0.047 0.000 2.465 345 I HA 0.478 4.648 4.170 0.000 0.000 0.291 345 I C 0.667 176.782 176.117 -0.003 0.000 1.014 345 I CA -0.838 60.445 61.300 -0.028 0.000 1.093 345 I CB 2.359 40.306 38.000 -0.089 0.000 1.267 345 I HN 0.569 nan 8.210 nan 0.000 0.431 346 A N 4.788 127.599 122.820 -0.016 0.000 3.077 346 A HA 0.717 5.037 4.320 0.000 0.000 0.255 346 A C 0.558 178.138 177.584 -0.006 0.000 1.728 346 A CA 0.304 52.341 52.037 0.000 0.000 1.383 346 A CB -1.240 17.763 19.000 0.005 0.000 1.097 346 A HN 0.876 nan 8.150 nan 0.000 0.634 347 G N -0.624 108.176 108.800 0.000 0.000 3.021 347 G HA2 0.570 4.530 3.960 0.000 0.000 0.290 347 G HA3 0.570 4.530 3.960 0.000 0.000 0.290 347 G C 0.138 175.048 174.900 0.017 0.000 1.291 347 G CA 0.226 45.325 45.100 -0.002 0.000 0.834 347 G HN 0.688 nan 8.290 nan 0.000 0.564 348 T N -1.782 112.782 114.554 0.018 0.000 2.795 348 T HA 0.412 4.762 4.350 0.000 0.000 0.314 348 T C 1.882 176.613 174.700 0.052 0.000 1.069 348 T CA 0.966 63.083 62.100 0.028 0.000 1.071 348 T CB 1.055 69.937 68.868 0.023 0.000 0.988 348 T HN 1.395 nan 8.240 nan 0.000 0.543 349 A N 2.216 125.071 122.820 0.058 0.000 1.892 349 A HA 0.039 4.359 4.320 0.000 0.000 0.218 349 A C 2.740 180.388 177.584 0.107 0.000 1.188 349 A CA 2.429 54.520 52.037 0.090 0.000 0.631 349 A CB -1.647 17.399 19.000 0.077 0.000 0.822 349 A HN 1.377 nan 8.150 nan 0.000 0.447 350 A N -0.821 122.041 122.820 0.070 0.000 1.902 350 A HA 0.021 4.341 4.320 0.000 0.000 0.217 350 A C 2.252 179.874 177.584 0.063 0.000 1.181 350 A CA 1.806 53.876 52.037 0.056 0.000 0.623 350 A CB -0.964 18.058 19.000 0.037 0.000 0.818 350 A HN 0.438 nan 8.150 nan 0.000 0.443 351 V N -0.052 119.898 119.914 0.060 0.000 2.295 351 V HA -0.256 3.864 4.120 0.000 0.000 0.246 351 V C 3.064 179.221 176.094 0.106 0.000 1.049 351 V CA 1.960 64.296 62.300 0.060 0.000 1.024 351 V CB -1.310 30.523 31.823 0.017 0.000 0.648 351 V HN 0.614 nan 8.190 nan 0.000 0.447 352 A N 0.171 123.070 122.820 0.131 0.000 1.940 352 A HA -0.152 4.168 4.320 0.000 0.000 0.219 352 A C 2.322 180.068 177.584 0.269 0.000 1.176 352 A CA 2.346 54.519 52.037 0.227 0.000 0.631 352 A CB -0.624 18.535 19.000 0.265 0.000 0.814 352 A HN 0.434 nan 8.150 nan 0.000 0.446 353 V N -0.835 119.160 119.914 0.134 0.000 2.273 353 V HA -0.136 3.984 4.120 0.000 0.000 0.242 353 V C 2.285 178.314 176.094 -0.109 0.000 1.035 353 V CA 1.603 63.775 62.300 -0.213 0.000 1.013 353 V CB -1.127 30.574 31.823 -0.204 0.000 0.652 353 V HN 0.406 nan 8.190 nan 0.000 0.452 354 E N -0.060 120.136 120.200 -0.006 0.000 2.171 354 E HA -0.217 4.133 4.350 0.000 0.000 0.197 354 E C 1.894 178.524 176.600 0.050 0.000 0.997 354 E CA 1.622 58.026 56.400 0.008 0.000 0.810 354 E CB -0.370 29.350 29.700 0.032 0.000 0.738 354 E HN 0.706 nan 8.360 nan 0.000 0.467 355 F N 0.964 120.892 119.950 -0.037 0.000 2.098 355 F HA -0.079 4.448 4.527 0.000 0.000 0.294 355 F C 2.322 178.125 175.800 0.005 0.000 1.107 355 F CA 1.401 59.386 58.000 -0.025 0.000 1.234 355 F CB -0.260 38.718 39.000 -0.036 0.000 1.002 355 F HN -0.008 nan 8.300 nan 0.000 0.472 356 A N 0.721 123.612 122.820 0.118 0.000 1.883 356 A HA -0.265 4.055 4.320 0.000 0.000 0.217 356 A C 2.289 179.842 177.584 -0.052 0.000 1.186 356 A CA 2.005 54.075 52.037 0.055 0.000 0.624 356 A CB -1.030 18.043 19.000 0.122 0.000 0.822 356 A HN 0.493 nan 8.150 nan 0.000 0.444 357 R N -1.008 119.422 120.500 -0.116 0.000 2.094 357 R HA -0.200 4.140 4.340 0.000 0.000 0.239 357 R C 2.080 178.320 176.300 -0.100 0.000 1.137 357 R CA 1.974 58.006 56.100 -0.113 0.000 0.943 357 R CB -0.508 29.721 30.300 -0.118 0.000 0.850 357 R HN 0.438 nan 8.270 nan 0.000 0.433 358 L N -0.024 121.125 121.223 -0.123 0.000 1.989 358 L HA -0.220 4.120 4.340 0.000 0.000 0.211 358 L C 2.051 178.843 176.870 -0.131 0.000 1.071 358 L CA 1.881 56.639 54.840 -0.136 0.000 0.749 358 L CB -1.147 40.812 42.059 -0.166 0.000 0.890 358 L HN 0.272 nan 8.230 nan 0.000 0.431 359 Y N 0.326 120.411 120.300 -0.359 0.000 2.128 359 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 359 Y C 2.415 178.218 175.900 -0.161 0.000 1.154 359 Y CA 1.764 59.675 58.100 -0.315 0.000 1.149 359 Y CB -0.812 37.403 38.460 -0.409 0.000 0.976 359 Y HN 0.277 nan 8.280 nan 0.000 0.505 360 A N -0.874 121.865 122.820 -0.135 0.000 1.902 360 A HA -0.147 4.173 4.320 0.000 0.000 0.217 360 A C 2.429 179.928 177.584 -0.142 0.000 1.181 360 A CA 1.939 53.880 52.037 -0.160 0.000 0.623 360 A CB -1.317 17.647 19.000 -0.061 0.000 0.818 360 A HN 0.318 nan 8.150 nan 0.000 0.443 361 V N 0.113 119.963 119.914 -0.107 0.000 2.287 361 V HA -0.277 3.843 4.120 0.000 0.000 0.248 361 V C 2.519 178.577 176.094 -0.060 0.000 1.053 361 V CA 2.275 64.532 62.300 -0.071 0.000 1.027 361 V CB -0.743 31.035 31.823 -0.076 0.000 0.646 361 V HN 0.600 nan 8.190 nan 0.000 0.447 362 E N -0.155 119.976 120.200 -0.114 0.000 2.038 362 E HA -0.226 4.124 4.350 0.000 0.000 0.195 362 E C 2.265 178.837 176.600 -0.046 0.000 1.000 362 E CA 1.600 57.951 56.400 -0.082 0.000 0.803 362 E CB -0.228 29.407 29.700 -0.108 0.000 0.750 362 E HN 0.517 nan 8.360 nan 0.000 0.448 363 L N 0.461 121.557 121.223 -0.212 0.000 2.012 363 L HA -0.234 4.106 4.340 0.000 0.000 0.210 363 L C 2.735 179.601 176.870 -0.007 0.000 1.073 363 L CA 1.691 56.420 54.840 -0.184 0.000 0.748 363 L CB -0.530 41.319 42.059 -0.350 0.000 0.891 363 L HN 0.204 nan 8.230 nan 0.000 0.431 364 E N -0.600 119.594 120.200 -0.011 0.000 2.047 364 E HA -0.288 4.062 4.350 0.000 0.000 0.191 364 E C 2.265 178.909 176.600 0.074 0.000 0.987 364 E CA 1.081 57.500 56.400 0.032 0.000 0.799 364 E CB -0.238 29.468 29.700 0.010 0.000 0.752 364 E HN 0.438 nan 8.360 nan 0.000 0.449 365 H N -0.609 118.457 119.070 -0.008 0.000 2.325 365 H HA -0.267 4.289 4.556 0.000 0.000 0.293 365 H C 1.992 177.337 175.328 0.029 0.000 1.106 365 H CA 2.251 58.299 56.048 0.001 0.000 1.247 365 H CB -0.380 29.380 29.762 -0.004 0.000 1.359 365 H HN 0.432 nan 8.280 nan 0.000 0.488 366 Y N 1.280 121.581 120.300 0.002 0.000 2.200 366 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 366 Y C 2.818 178.669 175.900 -0.082 0.000 1.137 366 Y CA 1.938 60.005 58.100 -0.055 0.000 1.163 366 Y CB -0.261 38.188 38.460 -0.018 0.000 0.988 366 Y HN 0.315 nan 8.280 nan 0.000 0.518 367 E N 0.329 120.605 120.200 0.128 0.000 2.077 367 E HA -0.227 4.123 4.350 0.000 0.000 0.193 367 E C 1.996 178.537 176.600 -0.098 0.000 0.989 367 E CA 1.409 57.831 56.400 0.035 0.000 0.800 367 E CB -0.041 29.711 29.700 0.087 0.000 0.746 367 E HN 0.506 nan 8.360 nan 0.000 0.452 368 K N 0.121 120.453 120.400 -0.114 0.000 2.097 368 K HA -0.090 4.230 4.320 0.000 0.000 0.205 368 K C 2.268 178.747 176.600 -0.202 0.000 1.050 368 K CA 0.944 57.151 56.287 -0.133 0.000 0.938 368 K CB -0.033 32.398 32.500 -0.115 0.000 0.718 368 K HN 0.223 nan 8.250 nan 0.000 0.442 369 L N 0.809 121.844 121.223 -0.313 0.000 2.109 369 L HA -0.129 4.211 4.340 0.000 0.000 0.207 369 L C 1.682 178.365 176.870 -0.312 0.000 1.086 369 L CA 1.042 55.684 54.840 -0.329 0.000 0.760 369 L CB -0.056 41.756 42.059 -0.412 0.000 0.910 369 L HN 0.143 nan 8.230 nan 0.000 0.437 370 E N -0.869 119.079 120.200 -0.419 0.000 2.498 370 E HA 0.151 4.501 4.350 0.000 0.000 0.203 370 E C 1.475 177.950 176.600 -0.209 0.000 1.013 370 E CA 0.723 56.894 56.400 -0.382 0.000 0.927 370 E CB 1.073 30.354 29.700 -0.698 0.000 1.012 370 E HN 0.418 nan 8.360 nan 0.000 0.482 371 G N 1.265 109.972 108.800 -0.154 0.000 2.320 371 G HA2 -0.322 3.638 3.960 0.000 0.000 0.242 371 G HA3 -0.322 3.638 3.960 0.000 0.000 0.242 371 G C 0.569 175.458 174.900 -0.018 0.000 1.033 371 G CA 0.616 45.674 45.100 -0.070 0.000 0.620 371 G HN 0.333 nan 8.290 nan 0.000 0.517 372 V N -2.714 117.201 119.914 0.001 0.000 3.001 372 V HA 0.904 5.024 4.120 0.000 0.000 0.314 372 V C -2.665 173.551 176.094 0.202 0.000 1.099 372 V CA -2.621 59.735 62.300 0.094 0.000 0.989 372 V CB 1.988 33.875 31.823 0.107 0.000 1.040 372 V HN 0.081 nan 8.190 nan 0.000 0.434 373 P HA 0.387 nan 4.420 nan 0.000 0.274 373 P C -0.244 177.163 177.300 0.179 0.000 1.231 373 P CA -0.412 62.821 63.100 0.221 0.000 0.790 373 P CB 0.454 32.262 31.700 0.179 0.000 0.951 374 L N 0.911 122.112 121.223 -0.037 0.000 2.483 374 L HA 0.096 4.436 4.340 0.000 0.000 0.275 374 L C 1.444 178.263 176.870 -0.084 0.000 1.220 374 L CA 0.110 54.796 54.840 -0.257 0.000 0.833 374 L CB -0.199 41.581 42.059 -0.464 0.000 1.102 374 L HN 0.501 nan 8.230 nan 0.000 0.490 375 T N -1.509 112.981 114.554 -0.107 0.000 2.766 375 T HA 0.004 4.354 4.350 0.000 0.000 0.295 375 T C 0.908 175.608 174.700 0.000 0.000 1.024 375 T CA -0.257 61.813 62.100 -0.050 0.000 1.018 375 T CB 0.457 69.266 68.868 -0.099 0.000 1.002 375 T HN 0.429 nan 8.240 nan 0.000 0.532 376 F N 1.584 121.508 119.950 -0.042 0.000 2.095 376 F HA 0.010 4.537 4.527 0.000 0.000 0.298 376 F C 2.705 178.457 175.800 -0.080 0.000 1.104 376 F CA 1.859 59.839 58.000 -0.032 0.000 1.232 376 F CB -1.121 37.869 39.000 -0.018 0.000 0.987 376 F HN 0.772 nan 8.300 nan 0.000 0.475 377 A N 0.214 123.002 122.820 -0.053 0.000 1.927 377 A HA -0.207 4.113 4.320 0.000 0.000 0.220 377 A C 2.506 179.916 177.584 -0.290 0.000 1.185 377 A CA 2.058 53.978 52.037 -0.194 0.000 0.639 377 A CB -1.853 17.085 19.000 -0.104 0.000 0.820 377 A HN 0.529 nan 8.150 nan 0.000 0.451 378 G N -0.691 107.966 108.800 -0.238 0.000 2.402 378 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 378 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 378 G C 1.655 176.386 174.900 -0.282 0.000 1.162 378 G CA 1.047 45.992 45.100 -0.260 0.000 0.777 378 G HN 0.597 nan 8.290 nan 0.000 0.539 379 K N 0.032 120.246 120.400 -0.310 0.000 2.009 379 K HA -0.038 4.282 4.320 0.000 0.000 0.210 379 K C 2.421 178.896 176.600 -0.210 0.000 1.049 379 K CA 1.237 57.372 56.287 -0.255 0.000 0.929 379 K CB -0.317 31.993 32.500 -0.317 0.000 0.714 379 K HN 0.318 nan 8.250 nan 0.000 0.440 380 I N 1.394 121.697 120.570 -0.445 0.000 2.208 380 I HA -0.322 3.848 4.170 0.000 0.000 0.245 380 I C 2.308 178.226 176.117 -0.332 0.000 1.097 380 I CA 1.092 62.146 61.300 -0.409 0.000 1.363 380 I CB -0.447 37.166 38.000 -0.645 0.000 1.051 380 I HN 0.241 nan 8.210 nan 0.000 0.413 381 N N 1.143 119.630 118.700 -0.355 0.000 2.025 381 N HA -0.198 4.542 4.740 0.000 0.000 0.194 381 N C 1.926 177.372 175.510 -0.107 0.000 1.044 381 N CA 1.553 54.450 53.050 -0.254 0.000 0.851 381 N CB -0.072 38.290 38.487 -0.208 0.000 1.036 381 N HN 0.063 nan 8.380 nan 0.000 0.422 382 R N 0.624 121.079 120.500 -0.074 0.000 2.105 382 R HA -0.087 4.253 4.340 0.000 0.000 0.239 382 R C 2.178 178.522 176.300 0.073 0.000 1.135 382 R CA 0.481 56.584 56.100 0.006 0.000 0.967 382 R CB -1.342 28.958 30.300 0.001 0.000 0.861 382 R HN 0.405 nan 8.270 nan 0.000 0.442 383 L N 0.274 121.555 121.223 0.096 0.000 2.017 383 L HA -0.146 4.194 4.340 0.000 0.000 0.208 383 L C 2.230 179.089 176.870 -0.018 0.000 1.073 383 L CA 1.708 56.511 54.840 -0.062 0.000 0.745 383 L CB -0.507 41.440 42.059 -0.187 0.000 0.894 383 L HN 0.188 nan 8.230 nan 0.000 0.432 384 A N 0.136 123.028 122.820 0.120 0.000 1.902 384 A HA -0.224 4.096 4.320 0.000 0.000 0.217 384 A C 2.084 179.752 177.584 0.140 0.000 1.181 384 A CA 1.663 53.868 52.037 0.280 0.000 0.623 384 A CB -0.707 18.483 19.000 0.317 0.000 0.818 384 A HN 0.471 nan 8.150 nan 0.000 0.443 385 I N -0.813 119.804 120.570 0.077 0.000 2.163 385 I HA -0.341 3.829 4.170 0.000 0.000 0.243 385 I C 2.740 178.882 176.117 0.042 0.000 1.085 385 I CA 2.119 63.453 61.300 0.056 0.000 1.347 385 I CB -0.265 37.754 38.000 0.032 0.000 1.044 385 I HN 0.537 nan 8.210 nan 0.000 0.408 386 M N 0.336 119.952 119.600 0.026 0.000 2.117 386 M HA -0.186 4.294 4.480 0.000 0.000 0.262 386 M C 2.270 178.607 176.300 0.062 0.000 1.065 386 M CA 1.819 57.133 55.300 0.022 0.000 1.114 386 M CB -0.024 32.557 32.600 -0.031 0.000 1.361 386 M HN 0.016 nan 8.290 nan 0.000 0.408 387 V N 0.867 120.794 119.914 0.021 0.000 2.261 387 V HA -0.280 3.840 4.120 0.000 0.000 0.246 387 V C 2.388 178.483 176.094 0.001 0.000 1.047 387 V CA 2.176 64.447 62.300 -0.048 0.000 1.015 387 V CB -0.823 30.806 31.823 -0.323 0.000 0.642 387 V HN 0.517 nan 8.190 nan 0.000 0.446 388 R N 0.027 120.555 120.500 0.047 0.000 2.120 388 R HA -0.112 4.228 4.340 0.000 0.000 0.234 388 R C 2.425 178.749 176.300 0.040 0.000 1.123 388 R CA 1.304 57.439 56.100 0.059 0.000 0.975 388 R CB -0.791 29.559 30.300 0.085 0.000 0.866 388 R HN 0.616 nan 8.270 nan 0.000 0.446 389 G N 1.159 109.982 108.800 0.038 0.000 2.440 389 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 389 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 389 G C 1.168 176.085 174.900 0.028 0.000 1.154 389 G CA 0.752 45.870 45.100 0.031 0.000 0.767 389 G HN 0.268 nan 8.290 nan 0.000 0.552 390 N N 0.149 118.868 118.700 0.032 0.000 2.446 390 N HA 0.085 4.825 4.740 0.000 0.000 0.179 390 N C 1.773 177.287 175.510 0.008 0.000 1.054 390 N CA 0.134 53.199 53.050 0.026 0.000 0.905 390 N CB 0.000 38.513 38.487 0.043 0.000 0.973 390 N HN 0.265 nan 8.380 nan 0.000 0.448 391 L N 0.391 121.617 121.223 0.006 0.000 2.675 391 L HA 0.155 4.495 4.340 0.000 0.000 0.239 391 L C 1.659 178.534 176.870 0.009 0.000 1.151 391 L CA -0.108 54.734 54.840 0.003 0.000 0.905 391 L CB -0.183 41.881 42.059 0.007 0.000 1.057 391 L HN 0.084 nan 8.230 nan 0.000 0.435 392 A N -0.249 122.577 122.820 0.011 0.000 2.081 392 A HA 0.385 4.705 4.320 0.000 0.000 0.214 392 A C 1.352 178.940 177.584 0.007 0.000 1.158 392 A CA 0.720 52.762 52.037 0.010 0.000 0.724 392 A CB -0.006 19.001 19.000 0.012 0.000 0.826 392 A HN 0.324 nan 8.150 nan 0.000 0.463 400 A N 1.616 124.371 122.820 -0.108 0.000 2.506 400 A HA 0.672 4.992 4.320 0.000 0.000 0.320 400 A C -0.412 177.030 177.584 -0.238 0.000 1.424 400 A CA -0.164 51.777 52.037 -0.159 0.000 1.044 400 A CB 0.161 19.047 19.000 -0.190 0.000 1.140 400 A HN 0.234 nan 8.150 nan 0.000 0.538 401 L N 4.636 125.764 121.223 -0.158 0.000 2.257 401 L HA 0.440 4.780 4.340 0.000 0.000 0.290 401 L C -2.220 174.575 176.870 -0.124 0.000 1.044 401 L CA -2.100 52.659 54.840 -0.135 0.000 0.810 401 L CB 0.681 42.735 42.059 -0.010 0.000 1.193 401 L HN 0.378 nan 8.230 nan 0.000 0.425 402 P HA 0.335 nan 4.420 nan 0.000 0.276 402 P C -0.780 176.593 177.300 0.122 0.000 1.244 402 P CA -0.556 62.459 63.100 -0.142 0.000 0.801 402 P CB 1.254 32.758 31.700 -0.327 0.000 1.006 403 L N 2.432 123.732 121.223 0.129 0.000 2.372 403 L HA 0.466 4.806 4.340 0.000 0.000 0.274 403 L C -1.108 175.878 176.870 0.194 0.000 0.988 403 L CA -1.063 53.884 54.840 0.178 0.000 0.833 403 L CB 1.478 43.613 42.059 0.127 0.000 1.236 403 L HN 0.278 nan 8.230 nan 0.000 0.410 404 L N 4.973 126.340 121.223 0.239 0.000 2.307 404 L HA 0.802 5.142 4.340 0.000 0.000 0.284 404 L C -0.428 176.595 176.870 0.255 0.000 1.023 404 L CA 0.083 55.069 54.840 0.243 0.000 0.810 404 L CB 1.608 43.819 42.059 0.253 0.000 1.231 404 L HN 0.646 nan 8.230 nan 0.000 0.423 405 A N 3.376 126.348 122.820 0.253 0.000 2.342 405 A HA 0.948 5.268 4.320 0.000 0.000 0.323 405 A C -0.266 177.497 177.584 0.298 0.000 1.125 405 A CA 0.099 52.280 52.037 0.241 0.000 0.785 405 A CB 1.336 20.452 19.000 0.194 0.000 1.221 405 A HN 0.985 nan 8.150 nan 0.000 0.463 406 G N -0.626 108.339 108.800 0.275 0.000 2.684 406 G HA2 0.535 4.495 3.960 0.000 0.000 0.290 406 G HA3 0.535 4.495 3.960 0.000 0.000 0.290 406 G C -2.101 172.871 174.900 0.120 0.000 1.425 406 G CA -0.402 44.894 45.100 0.326 0.000 0.822 406 G HN 0.878 nan 8.290 nan 0.000 0.482 407 Y N 0.742 121.067 120.300 0.041 0.000 2.361 407 Y HA 0.540 5.090 4.550 0.000 0.000 0.337 407 Y C -1.091 174.695 175.900 -0.190 0.000 0.965 407 Y CA -0.855 57.200 58.100 -0.076 0.000 1.091 407 Y CB 2.387 40.904 38.460 0.095 0.000 1.182 407 Y HN 0.464 nan 8.280 nan 0.000 0.450 408 D N 6.495 126.543 120.400 -0.587 0.000 2.428 408 D HA 0.152 4.792 4.640 0.000 0.000 0.221 408 D C 1.145 177.224 176.300 -0.367 0.000 1.123 408 D CA -0.212 53.553 54.000 -0.393 0.000 0.869 408 D CB 0.400 40.946 40.800 -0.424 0.000 1.032 408 D HN 0.673 nan 8.370 nan 0.000 0.506 409 I N 0.974 121.374 120.570 -0.283 0.000 2.361 409 I HA -0.194 3.976 4.170 0.000 0.000 0.251 409 I C 1.004 176.949 176.117 -0.286 0.000 1.133 409 I CA 1.041 62.158 61.300 -0.305 0.000 1.413 409 I CB -0.499 37.187 38.000 -0.524 0.000 1.073 409 I HN 0.287 nan 8.210 nan 0.000 0.424 410 H N 1.660 120.661 119.070 -0.114 0.000 2.556 410 H HA 0.419 4.975 4.556 0.000 0.000 0.268 410 H C 1.154 176.430 175.328 -0.086 0.000 0.996 410 H CA 0.263 56.268 56.048 -0.073 0.000 1.157 410 H CB -0.153 29.584 29.762 -0.042 0.000 1.355 410 H HN 0.459 nan 8.280 nan 0.000 0.597 411 A N 0.608 123.390 122.820 -0.062 0.000 2.425 411 A HA 0.168 4.488 4.320 0.000 0.000 0.249 411 A C 1.572 179.111 177.584 -0.075 0.000 1.084 411 A CA 0.160 52.139 52.037 -0.098 0.000 0.781 411 A CB 0.317 19.189 19.000 -0.213 0.000 1.019 411 A HN 0.493 nan 8.150 nan 0.000 0.490 412 S N 1.229 116.899 115.700 -0.050 0.000 2.356 412 S HA -0.121 4.349 4.470 0.000 0.000 0.223 412 S C 0.588 175.163 174.600 -0.041 0.000 1.032 412 S CA 1.357 59.537 58.200 -0.033 0.000 1.005 412 S CB -0.320 62.867 63.200 -0.023 0.000 0.867 412 S HN 0.799 nan 8.310 nan 0.000 0.449 413 D N 2.379 122.744 120.400 -0.059 0.000 2.373 413 D HA 0.420 5.060 4.640 0.000 0.000 0.227 413 D C -2.236 174.016 176.300 -0.081 0.000 1.091 413 D CA -2.694 51.274 54.000 -0.054 0.000 0.840 413 D CB 1.649 42.422 40.800 -0.046 0.000 1.060 413 D HN -0.047 nan 8.370 nan 0.000 0.502 414 P HA -0.065 nan 4.420 nan 0.000 0.226 414 P C 1.200 178.502 177.300 0.003 0.000 1.153 414 P CA 0.583 63.678 63.100 -0.008 0.000 0.777 414 P CB 0.413 32.157 31.700 0.074 0.000 0.794 415 Q N -0.258 119.535 119.800 -0.012 0.000 2.083 415 Q HA -0.027 4.313 4.340 0.000 0.000 0.198 415 Q C 1.239 177.209 176.000 -0.050 0.000 0.969 415 Q CA 1.594 57.395 55.803 -0.004 0.000 0.838 415 Q CB -0.569 28.171 28.738 0.003 0.000 0.900 415 Q HN 0.323 nan 8.270 nan 0.000 0.436 416 S N -1.069 114.578 115.700 -0.088 0.000 2.449 416 S HA 0.572 5.043 4.470 0.000 0.000 0.237 416 S C 0.721 175.190 174.600 -0.218 0.000 1.214 416 S CA 0.024 58.153 58.200 -0.118 0.000 1.226 416 S CB 0.852 64.007 63.200 -0.076 0.000 0.904 416 S HN 0.228 nan 8.310 nan 0.000 0.490 417 A N 0.860 123.470 122.820 -0.350 0.000 2.275 417 A HA 0.599 4.919 4.320 0.000 0.000 0.212 417 A C 1.266 178.451 177.584 -0.666 0.000 1.201 417 A CA 0.086 51.742 52.037 -0.635 0.000 0.843 417 A CB -0.537 17.793 19.000 -1.116 0.000 0.873 417 A HN 0.715 nan 8.150 nan 0.000 0.492 418 G N 0.152 108.725 108.800 -0.379 0.000 2.491 418 G HA2 0.467 4.427 3.960 0.000 0.000 0.242 418 G HA3 0.467 4.427 3.960 0.000 0.000 0.242 418 G C -0.169 174.588 174.900 -0.239 0.000 1.266 418 G CA -0.364 44.599 45.100 -0.228 0.000 0.844 418 G HN 0.256 nan 8.290 nan 0.000 0.571 419 R N 0.883 121.260 120.500 -0.205 0.000 2.621 419 R HA 0.460 4.800 4.340 0.000 0.000 0.284 419 R C -1.067 175.250 176.300 0.028 0.000 0.998 419 R CA -0.699 55.294 56.100 -0.178 0.000 0.895 419 R CB 2.276 32.245 30.300 -0.552 0.000 1.195 419 R HN 0.463 nan 8.270 nan 0.000 0.450 420 I N 2.208 122.824 120.570 0.076 0.000 2.499 420 I HA 0.413 4.583 4.170 0.000 0.000 0.288 420 I C -0.619 175.586 176.117 0.146 0.000 1.048 420 I CA -1.091 60.283 61.300 0.124 0.000 1.062 420 I CB 2.472 40.518 38.000 0.076 0.000 1.238 420 I HN 0.102 nan 8.210 nan 0.000 0.426 421 V N 4.778 124.803 119.914 0.185 0.000 2.588 421 V HA 0.542 4.662 4.120 0.000 0.000 0.304 421 V C -0.099 176.065 176.094 0.116 0.000 1.042 421 V CA -0.428 61.959 62.300 0.145 0.000 0.877 421 V CB 2.086 34.016 31.823 0.178 0.000 0.996 421 V HN 0.893 nan 8.190 nan 0.000 0.425 422 S N 3.593 119.297 115.700 0.006 0.000 2.677 422 S HA 0.891 5.361 4.470 0.000 0.000 0.304 422 S C -1.197 173.332 174.600 -0.117 0.000 1.108 422 S CA -0.686 57.559 58.200 0.075 0.000 0.944 422 S CB 2.047 65.281 63.200 0.056 0.000 1.127 422 S HN 0.283 nan 8.310 nan 0.000 0.511 423 F N 1.294 121.270 119.950 0.042 0.000 2.520 423 F HA 0.460 4.987 4.527 0.000 0.000 0.322 423 F C 0.250 176.050 175.800 0.001 0.000 1.103 423 F CA -0.821 57.201 58.000 0.038 0.000 0.926 423 F CB 1.615 40.634 39.000 0.031 0.000 1.154 423 F HN 0.771 nan 8.300 nan 0.000 0.453 424 D N 1.252 121.724 120.400 0.120 0.000 2.451 424 D HA 0.391 5.031 4.640 0.000 0.000 0.259 424 D C 1.159 177.499 176.300 0.066 0.000 1.201 424 D CA -0.330 53.701 54.000 0.051 0.000 1.028 424 D CB 0.430 41.223 40.800 -0.012 0.000 1.095 424 D HN 0.539 nan 8.370 nan 0.000 0.539 425 A N 0.076 122.913 122.820 0.028 0.000 1.958 425 A HA -0.050 4.270 4.320 0.000 0.000 0.221 425 A C 2.002 179.604 177.584 0.028 0.000 1.178 425 A CA 2.447 54.496 52.037 0.020 0.000 0.642 425 A CB -1.240 17.762 19.000 0.004 0.000 0.816 425 A HN 0.764 nan 8.150 nan 0.000 0.453 426 A N -2.065 120.776 122.820 0.034 0.000 2.379 426 A HA 0.459 4.779 4.320 0.000 0.000 0.236 426 A C 1.566 179.196 177.584 0.077 0.000 1.272 426 A CA 0.975 53.035 52.037 0.039 0.000 0.886 426 A CB -0.965 18.048 19.000 0.021 0.000 0.962 426 A HN 1.964 nan 8.150 nan 0.000 0.504 427 G N -1.355 107.521 108.800 0.128 0.000 2.143 427 G HA2 -0.047 3.913 3.960 0.000 0.000 0.248 427 G HA3 -0.047 3.913 3.960 0.000 0.000 0.248 427 G C 0.567 175.666 174.900 0.332 0.000 0.991 427 G CA 0.144 45.379 45.100 0.225 0.000 0.689 427 G HN 1.411 nan 8.290 nan 0.000 0.522 428 G N 0.230 109.149 108.800 0.198 0.000 2.338 428 G HA2 0.552 4.512 3.960 0.000 0.000 0.298 428 G HA3 0.552 4.512 3.960 0.000 0.000 0.298 428 G C 0.730 175.591 174.900 -0.065 0.000 1.140 428 G CA -0.192 44.955 45.100 0.078 0.000 0.860 428 G HN 0.839 nan 8.290 nan 0.000 0.470 429 W N 1.576 122.693 121.300 -0.306 0.000 2.129 429 W HA 0.529 5.189 4.660 -0.000 0.000 0.349 429 W C -0.569 175.702 176.519 -0.413 0.000 1.279 429 W CA -1.175 55.708 57.345 -0.770 0.000 1.306 429 W CB 0.380 29.397 29.460 -0.739 0.000 1.140 429 W HN 0.484 nan 8.180 nan 0.000 0.613 430 N N 1.009 119.558 118.700 -0.252 0.000 2.493 430 N HA 0.324 5.064 4.740 0.000 0.000 0.279 430 N C -1.646 173.851 175.510 -0.021 0.000 1.082 430 N CA -0.613 52.295 53.050 -0.237 0.000 0.963 430 N CB 1.867 40.218 38.487 -0.227 0.000 1.627 430 N HN 0.329 nan 8.380 nan 0.000 0.499 431 I N 2.101 122.688 120.570 0.029 0.000 2.396 431 I HA 0.215 4.385 4.170 0.000 0.000 0.292 431 I C -0.116 176.002 176.117 0.002 0.000 0.999 431 I CA -0.557 60.799 61.300 0.093 0.000 1.310 431 I CB 1.367 39.472 38.000 0.175 0.000 1.404 431 I HN 0.396 nan 8.210 nan 0.000 0.496 432 E N 5.951 126.150 120.200 -0.003 0.000 2.130 432 E HA 0.182 4.532 4.350 0.000 0.000 0.284 432 E C -0.097 176.464 176.600 -0.065 0.000 1.018 432 E CA -0.022 56.343 56.400 -0.058 0.000 0.817 432 E CB 1.154 30.813 29.700 -0.067 0.000 1.078 432 E HN 0.520 nan 8.360 nan 0.000 0.396 433 E N 1.527 121.676 120.200 -0.085 0.000 2.498 433 E HA 0.038 4.388 4.350 0.000 0.000 0.203 433 E C 0.694 177.235 176.600 -0.098 0.000 1.013 433 E CA 0.023 56.381 56.400 -0.069 0.000 0.927 433 E CB 0.523 30.192 29.700 -0.051 0.000 1.012 433 E HN 0.402 nan 8.360 nan 0.000 0.482 434 E N -0.097 119.993 120.200 -0.184 0.000 2.481 434 E HA -0.001 4.349 4.350 0.000 0.000 0.195 434 E C 1.146 177.532 176.600 -0.356 0.000 1.047 434 E CA 0.512 56.742 56.400 -0.285 0.000 0.867 434 E CB 0.430 29.857 29.700 -0.455 0.000 0.858 434 E HN 0.384 nan 8.360 nan 0.000 0.513 435 G N 0.799 109.447 108.800 -0.253 0.000 2.258 435 G HA2 -0.280 3.680 3.960 0.000 0.000 0.233 435 G HA3 -0.280 3.680 3.960 0.000 0.000 0.233 435 G C -0.008 174.740 174.900 -0.254 0.000 1.006 435 G CA 0.504 45.502 45.100 -0.170 0.000 0.620 435 G HN 0.335 nan 8.290 nan 0.000 0.511 436 Y N -1.502 118.607 120.300 -0.318 0.000 2.644 436 Y HA 0.897 5.447 4.550 0.000 0.000 0.338 436 Y C -0.506 175.325 175.900 -0.116 0.000 1.119 436 Y CA -1.186 56.775 58.100 -0.233 0.000 1.060 436 Y CB 1.318 39.576 38.460 -0.337 0.000 1.294 436 Y HN 0.450 nan 8.280 nan 0.000 0.472 437 Q N 1.120 121.019 119.800 0.164 0.000 2.594 437 Q HA 0.799 5.139 4.340 0.000 0.000 0.278 437 Q C -2.179 173.893 176.000 0.119 0.000 0.961 437 Q CA -0.170 55.694 55.803 0.101 0.000 0.844 437 Q CB 2.319 31.076 28.738 0.033 0.000 1.475 437 Q HN 1.372 nan 8.270 nan 0.000 0.389 438 A N 1.149 124.025 122.820 0.093 0.000 2.547 438 A HA 0.842 5.162 4.320 0.000 0.000 0.297 438 A C -1.340 176.278 177.584 0.056 0.000 1.056 438 A CA 0.009 52.093 52.037 0.079 0.000 0.688 438 A CB 1.248 20.296 19.000 0.080 0.000 1.282 438 A HN 1.362 nan 8.150 nan 0.000 0.400 439 V N -0.858 119.088 119.914 0.053 0.000 3.040 439 V HA 1.043 5.163 4.120 0.000 0.000 0.312 439 V C 0.283 176.396 176.094 0.033 0.000 1.115 439 V CA 0.042 62.364 62.300 0.038 0.000 0.998 439 V CB 1.015 32.863 31.823 0.041 0.000 1.042 439 V HN 2.935 nan 8.190 nan 0.000 0.433 440 G N 1.989 110.802 108.800 0.021 0.000 2.525 440 G HA2 0.106 4.066 3.960 0.000 0.000 0.685 440 G HA3 0.106 4.066 3.960 0.000 0.000 0.685 440 G C 0.529 175.445 174.900 0.026 0.000 1.290 440 G CA 0.372 45.485 45.100 0.022 0.000 0.915 440 G HN 2.275 nan 8.290 nan 0.000 0.548 441 S N -1.105 114.616 115.700 0.036 0.000 2.382 441 S HA 0.087 4.557 4.470 0.000 0.000 0.228 441 S C 2.306 176.970 174.600 0.106 0.000 1.027 441 S CA 2.126 60.358 58.200 0.053 0.000 0.991 441 S CB -0.323 62.911 63.200 0.057 0.000 0.823 441 S HN 2.192 nan 8.310 nan 0.000 0.469 442 G N 1.284 110.168 108.800 0.141 0.000 3.181 442 G HA2 0.177 4.137 3.960 0.000 0.000 0.219 442 G HA3 0.177 4.137 3.960 0.000 0.000 0.219 442 G C 1.340 176.345 174.900 0.175 0.000 1.182 442 G CA 0.438 45.702 45.100 0.274 0.000 0.791 442 G HN 0.689 nan 8.290 nan 0.000 0.537 443 S N 0.198 115.930 115.700 0.054 0.000 2.399 443 S HA -0.037 4.433 4.470 0.000 0.000 0.231 443 S C 2.178 176.760 174.600 -0.030 0.000 1.022 443 S CA 0.432 58.646 58.200 0.023 0.000 0.983 443 S CB -0.261 62.943 63.200 0.007 0.000 0.803 443 S HN 0.235 nan 8.310 nan 0.000 0.480 444 L N -0.412 120.703 121.223 -0.180 0.000 2.027 444 L HA -0.011 4.329 4.340 0.000 0.000 0.206 444 L C 2.519 179.246 176.870 -0.239 0.000 1.074 444 L CA 1.673 56.337 54.840 -0.293 0.000 0.745 444 L CB -0.804 40.929 42.059 -0.543 0.000 0.898 444 L HN 0.328 nan 8.230 nan 0.000 0.433 445 F N 0.048 120.003 119.950 0.008 0.000 2.146 445 F HA -0.116 4.411 4.527 0.000 0.000 0.298 445 F C 2.667 178.467 175.800 0.002 0.000 1.096 445 F CA 0.974 58.976 58.000 0.003 0.000 1.275 445 F CB -1.127 37.869 39.000 -0.006 0.000 1.008 445 F HN 0.017 nan 8.300 nan 0.000 0.480 446 A N 0.311 123.243 122.820 0.188 0.000 1.877 446 A HA -0.212 4.108 4.320 0.000 0.000 0.216 446 A C 2.264 179.868 177.584 0.033 0.000 1.186 446 A CA 1.781 53.879 52.037 0.102 0.000 0.620 446 A CB -0.727 18.328 19.000 0.092 0.000 0.822 446 A HN 0.314 nan 8.150 nan 0.000 0.443 447 K N -0.326 120.100 120.400 0.043 0.000 2.057 447 K HA -0.083 4.237 4.320 0.000 0.000 0.207 447 K C 2.309 178.911 176.600 0.003 0.000 1.049 447 K CA 1.509 57.830 56.287 0.056 0.000 0.931 447 K CB -0.174 32.405 32.500 0.131 0.000 0.714 447 K HN 0.424 nan 8.250 nan 0.000 0.440 448 S N 0.129 115.843 115.700 0.024 0.000 2.428 448 S HA -0.098 4.372 4.470 0.000 0.000 0.230 448 S C 1.911 176.516 174.600 0.008 0.000 1.014 448 S CA 1.105 59.322 58.200 0.029 0.000 0.957 448 S CB -0.031 63.196 63.200 0.045 0.000 0.784 448 S HN 0.330 nan 8.310 nan 0.000 0.499 449 S N 1.478 117.182 115.700 0.007 0.000 2.357 449 S HA 0.013 4.483 4.470 0.000 0.000 0.221 449 S C 1.936 176.485 174.600 -0.085 0.000 1.031 449 S CA 0.886 59.085 58.200 -0.003 0.000 0.982 449 S CB -0.325 62.896 63.200 0.036 0.000 0.853 449 S HN 0.427 nan 8.310 nan 0.000 0.458 450 M N 1.119 120.591 119.600 -0.212 0.000 2.149 450 M HA -0.147 4.333 4.480 0.000 0.000 0.261 450 M C 2.343 178.373 176.300 -0.451 0.000 1.064 450 M CA 1.747 56.789 55.300 -0.430 0.000 1.102 450 M CB -0.433 31.665 32.600 -0.837 0.000 1.369 450 M HN 0.357 nan 8.290 nan 0.000 0.408 451 K N 0.527 120.708 120.400 -0.365 0.000 2.089 451 K HA -0.205 4.115 4.320 0.000 0.000 0.210 451 K C 1.818 178.435 176.600 0.028 0.000 1.048 451 K CA 1.411 57.666 56.287 -0.053 0.000 0.926 451 K CB 0.117 32.660 32.500 0.071 0.000 0.714 451 K HN 0.180 nan 8.250 nan 0.000 0.448 452 K N 0.058 120.459 120.400 0.003 0.000 2.243 452 K HA 0.011 4.331 4.320 0.000 0.000 0.201 452 K C 1.905 178.526 176.600 0.035 0.000 1.051 452 K CA 0.706 57.011 56.287 0.031 0.000 0.970 452 K CB 0.246 32.761 32.500 0.025 0.000 0.755 452 K HN 0.269 nan 8.250 nan 0.000 0.465 453 L N -0.607 120.629 121.223 0.022 0.000 2.554 453 L HA 0.060 4.400 4.340 0.000 0.000 0.225 453 L C 2.040 178.961 176.870 0.085 0.000 1.104 453 L CA 0.022 54.884 54.840 0.036 0.000 0.866 453 L CB -0.214 41.856 42.059 0.019 0.000 1.047 453 L HN -0.014 nan 8.230 nan 0.000 0.468 454 Y N 1.798 122.070 120.300 -0.046 0.000 2.224 454 Y HA -0.286 4.264 4.550 0.000 0.000 0.289 454 Y C 2.859 178.786 175.900 0.045 0.000 1.146 454 Y CA 1.158 59.262 58.100 0.006 0.000 1.182 454 Y CB -0.351 38.142 38.460 0.057 0.000 0.983 454 Y HN 0.288 nan 8.280 nan 0.000 0.524 455 S N -0.255 115.453 115.700 0.013 0.000 2.413 455 S HA -0.355 4.115 4.470 0.000 0.000 0.237 455 S C 1.621 176.165 174.600 -0.093 0.000 1.044 455 S CA 1.897 60.063 58.200 -0.058 0.000 1.024 455 S CB -0.792 62.411 63.200 0.006 0.000 0.829 455 S HN 0.714 nan 8.310 nan 0.000 0.475 456 Q N 0.513 120.277 119.800 -0.060 0.000 2.444 456 Q HA 0.259 4.599 4.340 0.000 0.000 0.206 456 Q C -0.393 175.565 176.000 -0.069 0.000 0.948 456 Q CA 0.037 55.810 55.803 -0.050 0.000 0.946 456 Q CB 0.111 28.836 28.738 -0.021 0.000 1.027 456 Q HN 0.397 nan 8.270 nan 0.000 0.513 457 V N 1.694 121.529 119.914 -0.132 0.000 2.408 457 V HA 0.040 4.160 4.120 0.000 0.000 0.267 457 V C 1.010 177.050 176.094 -0.089 0.000 1.047 457 V CA 0.707 62.945 62.300 -0.104 0.000 0.937 457 V CB 1.066 32.828 31.823 -0.101 0.000 0.999 457 V HN 0.389 nan 8.190 nan 0.000 0.472 458 T N -0.523 114.009 114.554 -0.036 0.000 2.966 458 T HA 0.222 4.572 4.350 0.000 0.000 0.254 458 T C 0.155 174.872 174.700 0.029 0.000 0.961 458 T CA 0.149 62.243 62.100 -0.010 0.000 0.915 458 T CB 0.464 69.319 68.868 -0.021 0.000 1.186 458 T HN 0.656 nan 8.240 nan 0.000 0.505 459 D N -0.190 120.199 120.400 -0.018 0.000 2.744 459 D HA 0.435 5.075 4.640 0.000 0.000 0.304 459 D C 1.341 177.395 176.300 -0.409 0.000 1.179 459 D CA -0.256 53.702 54.000 -0.070 0.000 1.024 459 D CB 0.731 41.488 40.800 -0.073 0.000 1.453 459 D HN 0.034 nan 8.370 nan 0.000 0.529 460 G N -0.697 107.655 108.800 -0.746 0.000 2.443 460 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 460 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 460 G C 0.965 175.553 174.900 -0.519 0.000 1.131 460 G CA 0.764 45.118 45.100 -1.243 0.000 0.775 460 G HN 0.544 nan 8.290 nan 0.000 0.547 461 D N 0.774 120.999 120.400 -0.290 0.000 2.103 461 D HA -0.110 4.530 4.640 0.000 0.000 0.199 461 D C 2.935 179.158 176.300 -0.128 0.000 0.978 461 D CA 1.438 55.339 54.000 -0.166 0.000 0.829 461 D CB 0.002 40.735 40.800 -0.111 0.000 0.981 461 D HN 0.395 nan 8.370 nan 0.000 0.464 462 S N -0.152 115.477 115.700 -0.118 0.000 2.383 462 S HA -0.071 4.399 4.470 0.000 0.000 0.227 462 S C 2.284 176.856 174.600 -0.046 0.000 1.026 462 S CA 1.352 59.510 58.200 -0.070 0.000 0.981 462 S CB -0.948 62.219 63.200 -0.054 0.000 0.818 462 S HN 0.238 nan 8.310 nan 0.000 0.472 463 G N 2.110 110.863 108.800 -0.079 0.000 2.469 463 G HA2 -0.135 3.825 3.960 0.000 0.000 0.219 463 G HA3 -0.135 3.825 3.960 0.000 0.000 0.219 463 G C 1.388 176.302 174.900 0.024 0.000 1.150 463 G CA 0.915 46.024 45.100 0.016 0.000 0.763 463 G HN 0.445 nan 8.290 nan 0.000 0.561 464 L N 0.048 121.244 121.223 -0.045 0.000 2.083 464 L HA -0.018 4.322 4.340 0.000 0.000 0.209 464 L C 2.932 179.805 176.870 0.004 0.000 1.083 464 L CA 1.542 56.375 54.840 -0.011 0.000 0.752 464 L CB -0.352 41.680 42.059 -0.045 0.000 0.899 464 L HN 0.290 nan 8.230 nan 0.000 0.433 465 R N -0.750 119.743 120.500 -0.012 0.000 2.066 465 R HA -0.138 4.202 4.340 0.000 0.000 0.232 465 R C 2.181 178.490 176.300 0.015 0.000 1.131 465 R CA 1.594 57.690 56.100 -0.007 0.000 0.955 465 R CB -0.183 30.104 30.300 -0.023 0.000 0.851 465 R HN 0.196 nan 8.270 nan 0.000 0.432 466 V N 1.429 121.359 119.914 0.027 0.000 2.287 466 V HA -0.292 3.828 4.120 0.000 0.000 0.248 466 V C 2.549 178.675 176.094 0.054 0.000 1.053 466 V CA 2.013 64.340 62.300 0.045 0.000 1.027 466 V CB -0.869 31.002 31.823 0.080 0.000 0.646 466 V HN 0.566 nan 8.190 nan 0.000 0.447 467 A N -0.361 122.501 122.820 0.070 0.000 1.884 467 A HA -0.232 4.088 4.320 0.000 0.000 0.219 467 A C 2.405 180.032 177.584 0.072 0.000 1.197 467 A CA 2.536 54.618 52.037 0.075 0.000 0.637 467 A CB -0.876 18.176 19.000 0.087 0.000 0.827 467 A HN 0.349 nan 8.150 nan 0.000 0.450 468 V N -0.344 119.610 119.914 0.066 0.000 2.358 468 V HA -0.246 3.874 4.120 0.000 0.000 0.246 468 V C 2.515 178.671 176.094 0.103 0.000 1.047 468 V CA 2.341 64.690 62.300 0.082 0.000 1.035 468 V CB -0.654 31.209 31.823 0.066 0.000 0.658 468 V HN 0.780 nan 8.190 nan 0.000 0.452 469 E N 0.143 120.386 120.200 0.072 0.000 2.077 469 E HA -0.227 4.123 4.350 0.000 0.000 0.193 469 E C 2.242 178.921 176.600 0.131 0.000 0.989 469 E CA 1.366 57.818 56.400 0.086 0.000 0.800 469 E CB -0.275 29.445 29.700 0.033 0.000 0.746 469 E HN 0.571 nan 8.360 nan 0.000 0.452 470 A N 0.856 123.728 122.820 0.086 0.000 1.908 470 A HA -0.185 4.135 4.320 0.000 0.000 0.218 470 A C 2.184 179.827 177.584 0.098 0.000 1.181 470 A CA 1.272 53.354 52.037 0.075 0.000 0.627 470 A CB -0.686 18.336 19.000 0.037 0.000 0.818 470 A HN 0.342 nan 8.150 nan 0.000 0.445 471 L N -2.282 119.005 121.223 0.106 0.000 2.217 471 L HA -0.140 4.200 4.340 0.000 0.000 0.211 471 L C 2.509 179.439 176.870 0.099 0.000 1.107 471 L CA 1.316 56.213 54.840 0.096 0.000 0.783 471 L CB -0.439 41.676 42.059 0.093 0.000 0.919 471 L HN 0.641 nan 8.230 nan 0.000 0.442 472 Y N 0.893 121.204 120.300 0.019 0.000 2.184 472 Y HA -0.246 4.304 4.550 0.000 0.000 0.290 472 Y C 2.305 178.198 175.900 -0.012 0.000 1.129 472 Y CA 1.592 59.695 58.100 0.005 0.000 1.144 472 Y CB -0.009 38.458 38.460 0.011 0.000 0.995 472 Y HN 0.162 nan 8.280 nan 0.000 0.513 473 D N 0.040 120.510 120.400 0.118 0.000 2.218 473 D HA -0.142 4.498 4.640 0.000 0.000 0.204 473 D C 2.146 178.400 176.300 -0.076 0.000 0.976 473 D CA 1.231 55.245 54.000 0.023 0.000 0.853 473 D CB -0.259 40.599 40.800 0.096 0.000 0.939 473 D HN 0.510 nan 8.370 nan 0.000 0.481 474 A N 0.872 123.684 122.820 -0.014 0.000 1.897 474 A HA 0.061 4.381 4.320 0.000 0.000 0.215 474 A C 2.265 179.774 177.584 -0.125 0.000 1.181 474 A CA 1.650 53.698 52.037 0.018 0.000 0.620 474 A CB -0.444 18.616 19.000 0.099 0.000 0.821 474 A HN 0.208 nan 8.150 nan 0.000 0.443 475 A N -0.547 122.178 122.820 -0.160 0.000 2.066 475 A HA -0.085 4.235 4.320 0.000 0.000 0.218 475 A C 1.755 179.162 177.584 -0.294 0.000 1.157 475 A CA 1.780 53.695 52.037 -0.203 0.000 0.670 475 A CB -0.432 18.447 19.000 -0.203 0.000 0.804 475 A HN 0.449 nan 8.150 nan 0.000 0.453 476 D N -0.195 119.980 120.400 -0.375 0.000 2.183 476 D HA -0.078 4.562 4.640 0.000 0.000 0.203 476 D C 0.851 176.939 176.300 -0.354 0.000 0.969 476 D CA 1.164 54.937 54.000 -0.377 0.000 0.842 476 D CB 0.023 40.603 40.800 -0.365 0.000 0.957 476 D HN 0.400 nan 8.370 nan 0.000 0.484 477 D N -0.772 119.320 120.400 -0.514 0.000 2.449 477 D HA 0.059 4.699 4.640 0.000 0.000 0.210 477 D C -0.380 175.534 176.300 -0.644 0.000 1.094 477 D CA 0.030 53.590 54.000 -0.734 0.000 0.846 477 D CB 0.834 40.787 40.800 -1.411 0.000 1.003 477 D HN 0.188 nan 8.370 nan 0.000 0.504 478 D N -0.278 119.872 120.400 -0.416 0.000 2.629 478 D HA 0.120 4.760 4.640 0.000 0.000 0.250 478 D C 1.048 177.290 176.300 -0.097 0.000 1.126 478 D CA -0.439 53.478 54.000 -0.140 0.000 0.852 478 D CB 1.582 42.410 40.800 0.047 0.000 1.335 478 D HN -0.204 nan 8.370 nan 0.000 0.518 479 S N 2.256 117.921 115.700 -0.059 0.000 2.527 479 S HA 0.050 4.520 4.470 0.000 0.000 0.222 479 S C 1.704 176.284 174.600 -0.034 0.000 0.985 479 S CA 0.438 58.605 58.200 -0.055 0.000 0.921 479 S CB 0.173 63.348 63.200 -0.042 0.000 0.772 479 S HN 0.433 nan 8.310 nan 0.000 0.529 480 A N 0.966 123.778 122.820 -0.013 0.000 2.178 480 A HA 0.319 4.639 4.320 0.000 0.000 0.211 480 A C 1.024 178.603 177.584 -0.007 0.000 1.157 480 A CA 0.344 52.379 52.037 -0.004 0.000 0.780 480 A CB -0.324 18.683 19.000 0.012 0.000 0.828 480 A HN 0.444 nan 8.150 nan 0.000 0.476 481 T N 0.615 115.160 114.554 -0.015 0.000 2.795 481 T HA 0.516 4.866 4.350 0.000 0.000 0.282 481 T C 0.356 175.027 174.700 -0.047 0.000 0.980 481 T CA 0.061 62.150 62.100 -0.019 0.000 1.012 481 T CB 1.493 70.358 68.868 -0.005 0.000 0.936 481 T HN 0.320 nan 8.240 nan 0.000 0.457 482 G N 1.531 110.307 108.800 -0.041 0.000 2.372 482 G HA2 0.558 4.518 3.960 0.000 0.000 0.283 482 G HA3 0.558 4.518 3.960 0.000 0.000 0.283 482 G C 0.419 175.279 174.900 -0.067 0.000 1.177 482 G CA -0.611 44.454 45.100 -0.058 0.000 0.842 482 G HN 0.860 nan 8.290 nan 0.000 0.503 483 G N 0.982 109.724 108.800 -0.097 0.000 2.543 483 G HA2 0.570 4.530 3.960 0.000 0.000 0.290 483 G HA3 0.570 4.530 3.960 0.000 0.000 0.290 483 G C -2.532 172.324 174.900 -0.073 0.000 1.310 483 G CA -1.100 43.947 45.100 -0.089 0.000 1.025 483 G HN 0.512 nan 8.290 nan 0.000 0.502 484 P HA 0.168 nan 4.420 nan 0.000 0.276 484 P C -0.937 176.195 177.300 -0.280 0.000 1.264 484 P CA -0.144 62.836 63.100 -0.200 0.000 0.769 484 P CB 0.946 32.640 31.700 -0.009 0.000 0.840 485 D N 3.570 123.726 120.400 -0.407 0.000 2.422 485 D HA 0.072 4.712 4.640 0.000 0.000 0.227 485 D C 1.039 177.134 176.300 -0.340 0.000 1.190 485 D CA -0.023 53.806 54.000 -0.285 0.000 0.905 485 D CB 0.397 41.071 40.800 -0.211 0.000 1.034 485 D HN 0.231 nan 8.370 nan 0.000 0.507 486 L N 2.954 124.063 121.223 -0.190 0.000 2.217 486 L HA -0.097 4.243 4.340 0.000 0.000 0.211 486 L C 2.282 179.135 176.870 -0.027 0.000 1.107 486 L CA 0.301 55.097 54.840 -0.073 0.000 0.783 486 L CB -0.157 41.913 42.059 0.019 0.000 0.919 486 L HN 0.304 nan 8.230 nan 0.000 0.442 487 V N 0.065 119.954 119.914 -0.041 0.000 2.295 487 V HA -0.272 3.848 4.120 0.000 0.000 0.246 487 V C 2.419 178.503 176.094 -0.016 0.000 1.049 487 V CA 1.845 64.134 62.300 -0.020 0.000 1.024 487 V CB -0.541 31.267 31.823 -0.025 0.000 0.648 487 V HN 0.421 nan 8.190 nan 0.000 0.447 488 R N -0.645 119.829 120.500 -0.043 0.000 2.312 488 R HA 0.242 4.582 4.340 0.000 0.000 0.205 488 R C 1.394 177.689 176.300 -0.009 0.000 0.904 488 R CA 0.592 56.676 56.100 -0.028 0.000 1.052 488 R CB 0.387 30.660 30.300 -0.044 0.000 1.014 488 R HN 0.599 nan 8.270 nan 0.000 0.503 489 G N 2.081 110.870 108.800 -0.019 0.000 2.314 489 G HA2 -0.255 3.705 3.960 0.000 0.000 0.292 489 G HA3 -0.255 3.705 3.960 0.000 0.000 0.292 489 G C -0.103 174.864 174.900 0.111 0.000 1.059 489 G CA 0.108 45.285 45.100 0.128 0.000 0.982 489 G HN 0.244 nan 8.290 nan 0.000 0.505 490 I N -0.477 119.957 120.570 -0.227 0.000 2.406 490 I HA 0.678 4.848 4.170 0.000 0.000 0.290 490 I C -0.101 175.774 176.117 -0.403 0.000 0.999 490 I CA -0.943 60.283 61.300 -0.124 0.000 1.124 490 I CB 1.193 39.134 38.000 -0.098 0.000 1.289 490 I HN -0.026 nan 8.210 nan 0.000 0.441 491 F N 5.421 125.378 119.950 0.012 0.000 2.631 491 F HA 0.623 5.150 4.527 0.000 0.000 0.328 491 F C -2.301 173.506 175.800 0.012 0.000 1.067 491 F CA -2.654 55.356 58.000 0.017 0.000 0.969 491 F CB 0.666 39.676 39.000 0.016 0.000 1.332 491 F HN 0.188 nan 8.300 nan 0.000 0.490 492 P HA 0.143 nan 4.420 nan 0.000 0.270 492 P C -0.519 176.839 177.300 0.097 0.000 1.223 492 P CA -0.285 62.882 63.100 0.113 0.000 0.785 492 P CB 0.322 32.086 31.700 0.107 0.000 0.923 493 T N -1.196 113.386 114.554 0.046 0.000 2.909 493 T HA 0.742 5.092 4.350 0.000 0.000 0.286 493 T C -0.331 174.382 174.700 0.022 0.000 1.002 493 T CA -0.660 61.451 62.100 0.019 0.000 1.074 493 T CB 1.007 69.855 68.868 -0.035 0.000 0.984 493 T HN 0.474 nan 8.240 nan 0.000 0.495 494 A N 1.728 124.561 122.820 0.022 0.000 2.515 494 A HA 0.807 5.127 4.320 0.000 0.000 0.296 494 A C -1.097 176.508 177.584 0.035 0.000 1.094 494 A CA -0.852 51.206 52.037 0.035 0.000 0.718 494 A CB 1.966 20.991 19.000 0.041 0.000 1.307 494 A HN 0.895 nan 8.150 nan 0.000 0.408 495 V N 1.910 121.859 119.914 0.058 0.000 2.686 495 V HA 0.467 4.587 4.120 0.000 0.000 0.306 495 V C -0.776 175.377 176.094 0.099 0.000 1.065 495 V CA -0.314 62.028 62.300 0.069 0.000 0.894 495 V CB 1.760 33.632 31.823 0.081 0.000 1.004 495 V HN 0.760 nan 8.190 nan 0.000 0.424 496 I N 5.233 125.860 120.570 0.095 0.000 2.493 496 I HA 0.567 4.737 4.170 0.000 0.000 0.298 496 I C -0.820 175.372 176.117 0.125 0.000 0.998 496 I CA -0.628 60.758 61.300 0.142 0.000 1.137 496 I CB 2.146 40.224 38.000 0.131 0.000 1.310 496 I HN 0.431 nan 8.210 nan 0.000 0.445 497 I N 5.192 125.858 120.570 0.160 0.000 2.498 497 I HA 0.354 4.524 4.170 0.000 0.000 0.290 497 I C -0.952 175.195 176.117 0.050 0.000 1.032 497 I CA -0.487 60.879 61.300 0.110 0.000 1.073 497 I CB 2.029 40.137 38.000 0.179 0.000 1.251 497 I HN 0.582 nan 8.210 nan 0.000 0.426 498 D N 4.818 125.140 120.400 -0.130 0.000 2.744 498 D HA 0.357 4.997 4.640 0.000 0.000 0.304 498 D C 0.559 176.393 176.300 -0.776 0.000 1.179 498 D CA -0.591 53.169 54.000 -0.401 0.000 1.024 498 D CB 1.430 42.167 40.800 -0.105 0.000 1.453 498 D HN 0.402 nan 8.370 nan 0.000 0.529 499 A N 0.065 122.382 122.820 -0.838 0.000 1.940 499 A HA -0.204 4.116 4.320 0.000 0.000 0.219 499 A C 1.442 179.001 177.584 -0.042 0.000 1.176 499 A CA 2.211 53.956 52.037 -0.487 0.000 0.631 499 A CB -0.843 18.063 19.000 -0.158 0.000 0.814 499 A HN 0.553 nan 8.150 nan 0.000 0.446 500 D N -1.031 119.317 120.400 -0.087 0.000 2.144 500 D HA 0.312 4.952 4.640 0.000 0.000 0.199 500 D C 1.208 177.431 176.300 -0.128 0.000 0.984 500 D CA 1.690 55.660 54.000 -0.050 0.000 0.834 500 D CB -0.171 40.598 40.800 -0.051 0.000 0.955 500 D HN 0.702 nan 8.370 nan 0.000 0.465 501 G N -1.340 107.335 108.800 -0.209 0.000 2.369 501 G HA2 0.416 4.376 3.960 0.000 0.000 0.293 501 G HA3 0.416 4.376 3.960 0.000 0.000 0.293 501 G C -1.505 173.260 174.900 -0.224 0.000 1.301 501 G CA -0.386 44.460 45.100 -0.423 0.000 0.913 501 G HN 0.298 nan 8.290 nan 0.000 0.540 502 A N -0.814 121.881 122.820 -0.209 0.000 2.366 502 A HA 0.753 5.073 4.320 0.000 0.000 0.272 502 A C 0.051 177.611 177.584 -0.039 0.000 1.135 502 A CA -0.095 51.907 52.037 -0.058 0.000 0.804 502 A CB 0.762 19.754 19.000 -0.013 0.000 1.064 502 A HN 1.814 nan 8.150 nan 0.000 0.499 503 V N 2.727 122.641 119.914 0.001 0.000 2.760 503 V HA 0.270 4.390 4.120 0.000 0.000 0.309 503 V C -0.691 175.416 176.094 0.021 0.000 1.077 503 V CA -1.062 61.239 62.300 0.002 0.000 0.910 503 V CB 2.103 33.924 31.823 -0.004 0.000 1.008 503 V HN 0.912 nan 8.190 nan 0.000 0.424 504 D N 2.160 122.571 120.400 0.019 0.000 2.390 504 D HA 0.267 4.907 4.640 0.000 0.000 0.249 504 D C -0.198 176.109 176.300 0.012 0.000 1.144 504 D CA 0.138 54.150 54.000 0.021 0.000 0.880 504 D CB 2.150 42.962 40.800 0.021 0.000 1.182 504 D HN 0.288 nan 8.370 nan 0.000 0.451 505 V N 5.031 124.952 119.914 0.013 0.000 2.508 505 V HA 0.140 4.260 4.120 0.000 0.000 0.281 505 V C -1.832 174.258 176.094 -0.008 0.000 1.041 505 V CA -1.273 61.028 62.300 0.001 0.000 1.016 505 V CB 0.746 32.571 31.823 0.004 0.000 0.984 505 V HN 0.421 nan 8.190 nan 0.000 0.478 506 P HA 0.164 nan 4.420 nan 0.000 0.271 506 P C 0.803 178.076 177.300 -0.045 0.000 1.218 506 P CA -0.285 62.799 63.100 -0.026 0.000 0.780 506 P CB 0.870 32.551 31.700 -0.031 0.000 0.901 507 E N 1.222 121.396 120.200 -0.045 0.000 2.085 507 E HA -0.193 4.157 4.350 0.000 0.000 0.194 507 E C 1.489 177.984 176.600 -0.175 0.000 0.994 507 E CA 1.647 57.998 56.400 -0.081 0.000 0.801 507 E CB -0.154 29.523 29.700 -0.039 0.000 0.743 507 E HN 0.405 nan 8.360 nan 0.000 0.453 508 S N 0.631 116.251 115.700 -0.132 0.000 2.393 508 S HA -0.333 4.137 4.470 0.000 0.000 0.235 508 S C 1.928 176.429 174.600 -0.165 0.000 1.061 508 S CA 1.917 60.030 58.200 -0.145 0.000 1.129 508 S CB -0.515 62.633 63.200 -0.088 0.000 1.011 508 S HN 0.292 nan 8.310 nan 0.000 0.436 509 R N 0.643 121.070 120.500 -0.121 0.000 2.075 509 R HA 0.105 4.445 4.340 0.000 0.000 0.232 509 R C 2.314 178.535 176.300 -0.132 0.000 1.126 509 R CA 1.066 57.101 56.100 -0.109 0.000 0.963 509 R CB -0.357 29.899 30.300 -0.074 0.000 0.858 509 R HN 0.427 nan 8.270 nan 0.000 0.435 510 I N 0.488 120.975 120.570 -0.138 0.000 2.163 510 I HA -0.296 3.874 4.170 0.000 0.000 0.243 510 I C 2.481 178.451 176.117 -0.245 0.000 1.085 510 I CA 1.452 62.680 61.300 -0.119 0.000 1.347 510 I CB -0.389 37.580 38.000 -0.052 0.000 1.044 510 I HN 0.290 nan 8.210 nan 0.000 0.408 511 A N 0.494 122.960 122.820 -0.590 0.000 1.873 511 A HA -0.293 4.027 4.320 0.000 0.000 0.218 511 A C 2.188 179.541 177.584 -0.386 0.000 1.193 511 A CA 2.145 53.553 52.037 -1.048 0.000 0.629 511 A CB -0.851 17.366 19.000 -1.305 0.000 0.826 511 A HN 0.483 nan 8.150 nan 0.000 0.447 512 E N -0.272 119.775 120.200 -0.254 0.000 2.114 512 E HA -0.234 4.116 4.350 0.000 0.000 0.199 512 E C 1.981 178.527 176.600 -0.089 0.000 1.008 512 E CA 1.553 57.873 56.400 -0.133 0.000 0.810 512 E CB -0.372 29.264 29.700 -0.107 0.000 0.739 512 E HN 0.670 nan 8.360 nan 0.000 0.456 513 L N 0.198 121.371 121.223 -0.084 0.000 2.049 513 L HA -0.088 4.252 4.340 0.000 0.000 0.203 513 L C 2.692 179.541 176.870 -0.035 0.000 1.074 513 L CA 0.716 55.525 54.840 -0.053 0.000 0.749 513 L CB -0.730 41.305 42.059 -0.040 0.000 0.907 513 L HN 0.139 nan 8.230 nan 0.000 0.439 514 A N 0.652 123.480 122.820 0.014 0.000 1.894 514 A HA -0.323 3.997 4.320 0.000 0.000 0.220 514 A C 2.406 180.009 177.584 0.032 0.000 1.237 514 A CA 2.432 54.527 52.037 0.096 0.000 0.660 514 A CB -0.776 18.447 19.000 0.371 0.000 0.835 514 A HN 0.346 nan 8.150 nan 0.000 0.461 515 R N -1.132 119.396 120.500 0.047 0.000 2.073 515 R HA -0.067 4.273 4.340 0.000 0.000 0.234 515 R C 2.576 178.857 176.300 -0.032 0.000 1.134 515 R CA 1.225 57.340 56.100 0.025 0.000 0.952 515 R CB -0.552 29.767 30.300 0.031 0.000 0.850 515 R HN 0.558 nan 8.270 nan 0.000 0.433 516 A N 1.071 123.864 122.820 -0.045 0.000 1.958 516 A HA -0.212 4.108 4.320 0.000 0.000 0.221 516 A C 2.108 179.635 177.584 -0.095 0.000 1.178 516 A CA 1.508 53.509 52.037 -0.060 0.000 0.642 516 A CB -0.533 18.433 19.000 -0.056 0.000 0.816 516 A HN 0.233 nan 8.150 nan 0.000 0.453 517 I N -0.755 119.730 120.570 -0.142 0.000 2.193 517 I HA -0.214 3.956 4.170 0.000 0.000 0.240 517 I C 2.312 178.238 176.117 -0.319 0.000 1.084 517 I CA 1.260 62.405 61.300 -0.258 0.000 1.365 517 I CB -0.243 37.526 38.000 -0.386 0.000 1.064 517 I HN 0.293 nan 8.210 nan 0.000 0.410 518 I N 0.538 120.931 120.570 -0.294 0.000 2.208 518 I HA -0.318 3.852 4.170 0.000 0.000 0.245 518 I C 2.277 178.340 176.117 -0.091 0.000 1.097 518 I CA 1.697 62.882 61.300 -0.190 0.000 1.363 518 I CB -0.347 37.627 38.000 -0.043 0.000 1.051 518 I HN 0.275 nan 8.210 nan 0.000 0.413 519 E N -0.204 119.954 120.200 -0.070 0.000 2.216 519 E HA -0.144 4.206 4.350 0.000 0.000 0.192 519 E C 2.186 178.761 176.600 -0.042 0.000 0.988 519 E CA 1.158 57.535 56.400 -0.038 0.000 0.834 519 E CB -0.082 29.603 29.700 -0.025 0.000 0.772 519 E HN 0.418 nan 8.360 nan 0.000 0.479 520 S N 1.051 116.713 115.700 -0.064 0.000 2.447 520 S HA -0.094 4.376 4.470 0.000 0.000 0.233 520 S C 1.721 176.294 174.600 -0.045 0.000 1.006 520 S CA 0.685 58.852 58.200 -0.055 0.000 0.957 520 S CB 0.001 63.160 63.200 -0.068 0.000 0.773 520 S HN 0.135 nan 8.310 nan 0.000 0.507 521 R N 0.891 121.359 120.500 -0.053 0.000 2.393 521 R HA 0.327 4.667 4.340 0.000 0.000 0.244 521 R C 0.073 176.374 176.300 0.002 0.000 0.920 521 R CA 0.003 56.091 56.100 -0.020 0.000 1.076 521 R CB 0.554 30.847 30.300 -0.011 0.000 1.119 521 R HN 0.348 nan 8.270 nan 0.000 0.524 522 S N 0.000 115.698 115.700 -0.003 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.204 58.200 0.006 0.000 1.107 522 S CB 0.000 63.204 63.200 0.007 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517