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_j 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 0.000 174.727 174.700 0.044 0.000 1.109 302 T CA 0.000 62.127 62.100 0.046 0.000 1.349 302 T CB 0.000 68.905 68.868 0.061 0.000 0.612 303 I N 2.210 122.809 120.570 0.048 0.000 2.603 303 I HA 0.795 4.965 4.170 0.000 0.000 0.300 303 I C -0.284 175.874 176.117 0.068 0.000 1.017 303 I CA -1.075 60.258 61.300 0.055 0.000 1.098 303 I CB 1.817 39.849 38.000 0.054 0.000 1.279 303 I HN 0.449 nan 8.210 nan 0.000 0.437 304 V N 3.504 123.463 119.914 0.076 0.000 2.925 304 V HA 0.910 5.030 4.120 0.000 0.000 0.311 304 V C -0.687 175.468 176.094 0.101 0.000 1.104 304 V CA -0.478 61.874 62.300 0.086 0.000 0.954 304 V CB 2.314 34.185 31.823 0.080 0.000 1.022 304 V HN 0.967 nan 8.190 nan 0.000 0.427 305 A N 4.882 127.771 122.820 0.115 0.000 2.517 305 A HA 0.941 5.261 4.320 0.000 0.000 0.297 305 A C -1.655 176.016 177.584 0.146 0.000 1.050 305 A CA -0.452 51.662 52.037 0.130 0.000 0.694 305 A CB 1.674 20.749 19.000 0.124 0.000 1.277 305 A HN 1.497 nan 8.150 nan 0.000 0.400 306 L N -1.082 120.246 121.223 0.175 0.000 2.466 306 L HA 0.748 5.088 4.340 0.000 0.000 0.258 306 L C -0.753 176.266 176.870 0.249 0.000 0.973 306 L CA -0.816 54.147 54.840 0.205 0.000 0.826 306 L CB 1.558 43.765 42.059 0.246 0.000 1.372 306 L HN 0.490 nan 8.230 nan 0.000 0.409 307 K N 1.858 122.400 120.400 0.238 0.000 2.249 307 K HA 0.539 4.860 4.320 0.000 0.000 0.280 307 K C -1.228 175.563 176.600 0.319 0.000 1.033 307 K CA -0.348 56.050 56.287 0.185 0.000 0.946 307 K CB 0.847 33.413 32.500 0.111 0.000 1.005 307 K HN 0.709 nan 8.250 nan 0.000 0.469 308 Y N -0.055 120.347 120.300 0.171 0.000 2.659 308 Y HA 0.574 5.124 4.550 0.000 0.000 0.333 308 Y C -2.832 173.122 175.900 0.090 0.000 1.064 308 Y CA -3.760 54.410 58.100 0.117 0.000 1.141 308 Y CB 0.098 38.613 38.460 0.091 0.000 1.316 308 Y HN 0.367 nan 8.280 nan 0.000 0.509 309 P HA 0.248 nan 4.420 nan 0.000 0.269 309 P C 0.523 177.885 177.300 0.104 0.000 1.252 309 P CA 1.466 64.633 63.100 0.111 0.000 0.780 309 P CB 0.611 32.391 31.700 0.134 0.000 0.829 310 G N 2.106 110.882 108.800 -0.039 0.000 2.179 310 G HA2 0.042 4.002 3.960 0.000 0.000 0.220 310 G HA3 0.042 4.002 3.960 0.000 0.000 0.220 310 G C 0.283 175.160 174.900 -0.038 0.000 0.990 310 G CA -0.297 44.831 45.100 0.047 0.000 0.646 310 G HN 0.927 nan 8.290 nan 0.000 0.517 311 G N -1.954 106.482 108.800 -0.606 0.000 2.490 311 G HA2 0.807 4.767 3.960 0.000 0.000 0.308 311 G HA3 0.807 4.767 3.960 0.000 0.000 0.308 311 G C -0.926 173.593 174.900 -0.636 0.000 1.286 311 G CA 0.607 45.381 45.100 -0.544 0.000 0.825 311 G HN 1.682 nan 8.290 nan 0.000 0.479 312 V N -2.697 117.109 119.914 -0.179 0.000 3.078 312 V HA 0.910 5.030 4.120 0.000 0.000 0.311 312 V C -0.717 175.543 176.094 0.276 0.000 1.138 312 V CA -1.059 61.275 62.300 0.056 0.000 1.007 312 V CB 1.206 33.087 31.823 0.098 0.000 1.045 312 V HN 1.519 nan 8.190 nan 0.000 0.432 313 V N 3.674 123.771 119.914 0.306 0.000 2.823 313 V HA 0.849 4.969 4.120 0.000 0.000 0.312 313 V C -0.709 175.494 176.094 0.183 0.000 1.072 313 V CA -0.613 61.840 62.300 0.255 0.000 0.937 313 V CB 1.945 33.915 31.823 0.245 0.000 1.013 313 V HN 1.204 nan 8.190 nan 0.000 0.430 314 M N 5.861 125.548 119.600 0.145 0.000 2.446 314 M HA 0.893 5.373 4.480 0.000 0.000 0.294 314 M C -1.289 175.067 176.300 0.093 0.000 1.158 314 M CA -0.336 55.036 55.300 0.121 0.000 0.899 314 M CB 2.022 34.697 32.600 0.124 0.000 1.687 314 M HN 1.019 nan 8.290 nan 0.000 0.455 315 A N 2.490 125.359 122.820 0.082 0.000 2.572 315 A HA 0.964 5.284 4.320 0.000 0.000 0.295 315 A C -1.027 176.590 177.584 0.056 0.000 1.072 315 A CA -0.333 51.742 52.037 0.064 0.000 0.691 315 A CB 1.963 21.005 19.000 0.071 0.000 1.291 315 A HN 1.067 nan 8.150 nan 0.000 0.404 316 G N 1.152 109.976 108.800 0.040 0.000 2.753 316 G HA2 0.541 4.501 3.960 0.000 0.000 0.297 316 G HA3 0.541 4.501 3.960 0.000 0.000 0.297 316 G C -0.978 173.938 174.900 0.026 0.000 1.430 316 G CA -0.152 44.966 45.100 0.031 0.000 1.040 316 G HN 0.971 nan 8.290 nan 0.000 0.530 317 D N 0.666 121.082 120.400 0.027 0.000 2.349 317 D HA 0.117 4.757 4.640 0.000 0.000 0.239 317 D C 0.323 176.627 176.300 0.007 0.000 1.315 317 D CA -0.369 53.642 54.000 0.019 0.000 0.937 317 D CB 1.243 42.050 40.800 0.011 0.000 1.133 317 D HN 0.262 nan 8.370 nan 0.000 0.489 318 R N -0.806 119.692 120.500 -0.002 0.000 2.437 318 R HA 0.140 4.480 4.340 0.000 0.000 0.257 318 R C 0.662 176.957 176.300 -0.008 0.000 0.927 318 R CA -0.447 55.650 56.100 -0.005 0.000 1.078 318 R CB -0.144 30.151 30.300 -0.008 0.000 1.161 318 R HN 0.460 nan 8.270 nan 0.000 0.529 319 R N 1.592 122.085 120.500 -0.012 0.000 2.528 319 R HA 0.262 4.602 4.340 0.000 0.000 0.271 319 R C -0.537 175.761 176.300 -0.003 0.000 1.056 319 R CA 0.068 56.160 56.100 -0.013 0.000 1.117 319 R CB 0.848 31.135 30.300 -0.022 0.000 1.085 319 R HN 0.068 nan 8.270 nan 0.000 0.530 320 S N 0.473 116.171 115.700 -0.003 0.000 2.543 320 S HA 0.474 4.944 4.470 0.000 0.000 0.271 320 S C -1.032 173.568 174.600 -0.001 0.000 1.148 320 S CA -0.730 57.472 58.200 0.002 0.000 0.914 320 S CB 1.578 64.784 63.200 0.010 0.000 1.096 320 S HN 0.749 nan 8.310 nan 0.000 0.471 321 T N -0.227 114.327 114.554 -0.001 0.000 2.932 321 T HA 0.671 5.021 4.350 0.000 0.000 0.289 321 T C -0.650 174.049 174.700 -0.000 0.000 1.039 321 T CA -0.701 61.398 62.100 -0.003 0.000 1.024 321 T CB 1.764 70.629 68.868 -0.004 0.000 1.090 321 T HN 0.727 nan 8.240 nan 0.000 0.496 322 Q N 0.782 120.581 119.800 -0.001 0.000 2.607 322 Q HA 0.505 4.845 4.340 0.000 0.000 0.247 322 Q C 0.828 176.827 176.000 -0.002 0.000 1.033 322 Q CA 0.514 56.317 55.803 -0.001 0.000 0.769 322 Q CB -0.177 28.561 28.738 0.000 0.000 1.169 322 Q HN 1.301 nan 8.270 nan 0.000 0.508 323 G N 2.890 111.689 108.800 -0.001 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 0.590 175.489 174.900 -0.003 0.000 1.177 323 G CA 0.284 45.383 45.100 -0.002 0.000 0.960 323 G HN 0.553 nan 8.290 nan 0.000 0.540 324 N N 0.575 119.273 118.700 -0.004 0.000 2.405 324 N HA 0.203 4.943 4.740 0.000 0.000 0.175 324 N C 1.285 176.790 175.510 -0.009 0.000 1.051 324 N CA 0.469 53.515 53.050 -0.007 0.000 0.899 324 N CB -0.065 38.417 38.487 -0.007 0.000 1.000 324 N HN 0.550 nan 8.380 nan 0.000 0.451 325 M N 0.867 120.463 119.600 -0.007 0.000 2.238 325 M HA 0.167 4.647 4.480 0.000 0.000 0.347 325 M C 0.022 176.317 176.300 -0.008 0.000 1.173 325 M CA 0.180 55.475 55.300 -0.008 0.000 1.147 325 M CB 1.195 33.792 32.600 -0.005 0.000 1.547 325 M HN -0.129 nan 8.290 nan 0.000 0.455 326 I N 2.314 122.878 120.570 -0.011 0.000 2.337 326 I HA 0.041 4.211 4.170 0.000 0.000 0.291 326 I C 0.851 176.964 176.117 -0.008 0.000 1.046 326 I CA 0.076 61.370 61.300 -0.012 0.000 1.324 326 I CB 0.911 38.900 38.000 -0.017 0.000 1.409 326 I HN 0.831 nan 8.210 nan 0.000 0.494 327 S N 3.405 119.103 115.700 -0.004 0.000 2.523 327 S HA 0.381 4.851 4.470 0.000 0.000 0.217 327 S C 0.526 175.127 174.600 0.001 0.000 0.996 327 S CA -0.177 58.023 58.200 -0.001 0.000 0.921 327 S CB 0.610 63.811 63.200 0.002 0.000 0.829 327 S HN 0.723 nan 8.310 nan 0.000 0.495 328 G N 0.422 109.221 108.800 -0.001 0.000 2.755 328 G HA2 0.556 4.516 3.960 0.000 0.000 0.297 328 G HA3 0.556 4.516 3.960 0.000 0.000 0.297 328 G C -0.325 174.572 174.900 -0.006 0.000 1.441 328 G CA -0.950 44.151 45.100 0.001 0.000 0.964 328 G HN 0.091 nan 8.290 nan 0.000 0.540 329 R N 0.196 120.692 120.500 -0.006 0.000 2.487 329 R HA 0.158 4.498 4.340 0.000 0.000 0.272 329 R C 0.256 176.549 176.300 -0.012 0.000 0.928 329 R CA 0.310 56.400 56.100 -0.017 0.000 1.077 329 R CB 1.091 31.377 30.300 -0.024 0.000 1.265 329 R HN 0.641 nan 8.270 nan 0.000 0.537 330 D N 0.355 120.756 120.400 0.002 0.000 2.441 330 D HA 0.032 4.672 4.640 0.000 0.000 0.210 330 D C 0.454 176.765 176.300 0.018 0.000 1.102 330 D CA -0.103 53.904 54.000 0.011 0.000 0.840 330 D CB 0.327 41.138 40.800 0.018 0.000 0.990 330 D HN -0.206 nan 8.370 nan 0.000 0.505 331 V N 2.292 122.216 119.914 0.017 0.000 2.506 331 V HA -0.060 4.060 4.120 0.000 0.000 0.296 331 V C 0.881 176.979 176.094 0.008 0.000 1.004 331 V CA 0.359 62.675 62.300 0.027 0.000 1.150 331 V CB -0.219 31.619 31.823 0.026 0.000 0.911 331 V HN 0.051 nan 8.190 nan 0.000 0.476 332 R N 4.836 125.338 120.500 0.005 0.000 2.234 332 R HA 0.321 4.661 4.340 0.000 0.000 0.324 332 R C 0.439 176.660 176.300 -0.132 0.000 1.054 332 R CA -0.379 55.648 56.100 -0.121 0.000 0.912 332 R CB 1.168 31.326 30.300 -0.237 0.000 1.030 332 R HN 0.633 nan 8.270 nan 0.000 0.455 333 K N 0.912 121.222 120.400 -0.149 0.000 2.380 333 K HA 0.160 4.480 4.320 0.000 0.000 0.198 333 K C -0.068 176.484 176.600 -0.081 0.000 1.070 333 K CA 0.169 56.432 56.287 -0.041 0.000 1.040 333 K CB 1.188 33.693 32.500 0.008 0.000 0.903 333 K HN 0.202 nan 8.250 nan 0.000 0.549 334 V N 2.090 121.857 119.914 -0.245 0.000 2.370 334 V HA 0.326 4.446 4.120 0.000 0.000 0.283 334 V C -1.094 174.792 176.094 -0.347 0.000 1.023 334 V CA -0.680 61.529 62.300 -0.153 0.000 0.857 334 V CB 0.553 32.343 31.823 -0.055 0.000 0.985 334 V HN 0.061 nan 8.190 nan 0.000 0.443 335 Y N 3.687 124.045 120.300 0.098 0.000 2.499 335 Y HA 0.585 5.135 4.550 0.000 0.000 0.347 335 Y C 0.310 176.270 175.900 0.101 0.000 0.987 335 Y CA -0.924 57.230 58.100 0.091 0.000 1.044 335 Y CB 1.894 40.410 38.460 0.092 0.000 1.245 335 Y HN 0.418 nan 8.280 nan 0.000 0.461 336 I N 2.015 122.734 120.570 0.248 0.000 2.474 336 I HA 0.091 4.261 4.170 0.000 0.000 0.287 336 I C 0.740 176.956 176.117 0.165 0.000 1.048 336 I CA 0.220 61.623 61.300 0.173 0.000 1.383 336 I CB 1.348 39.414 38.000 0.109 0.000 1.412 336 I HN 0.863 nan 8.210 nan 0.000 0.531 337 T N -0.474 114.173 114.554 0.156 0.000 2.971 337 T HA 0.170 4.520 4.350 0.000 0.000 0.252 337 T C 0.021 174.738 174.700 0.028 0.000 1.022 337 T CA -0.164 62.007 62.100 0.119 0.000 0.980 337 T CB 0.181 69.195 68.868 0.243 0.000 1.044 337 T HN 0.759 nan 8.240 nan 0.000 0.501 338 D N -0.353 120.077 120.400 0.051 0.000 2.792 338 D HA 0.124 4.764 4.640 0.000 0.000 0.335 338 D C -0.565 175.744 176.300 0.015 0.000 1.353 338 D CA -0.493 53.520 54.000 0.021 0.000 0.839 338 D CB 0.133 40.937 40.800 0.006 0.000 1.396 338 D HN -0.216 nan 8.370 nan 0.000 0.479 339 D N -1.041 119.345 120.400 -0.023 0.000 2.265 339 D HA -0.123 4.517 4.640 0.000 0.000 0.208 339 D C 0.294 176.323 176.300 -0.450 0.000 0.977 339 D CA 1.493 55.354 54.000 -0.231 0.000 0.871 339 D CB 0.054 40.709 40.800 -0.243 0.000 0.925 339 D HN 0.380 nan 8.370 nan 0.000 0.485 340 Y N -0.910 119.451 120.300 0.102 0.000 2.738 340 Y HA 0.150 4.700 4.550 0.000 0.000 0.249 340 Y C 0.396 176.419 175.900 0.205 0.000 1.153 340 Y CA -0.440 57.747 58.100 0.146 0.000 1.165 340 Y CB 0.913 39.478 38.460 0.175 0.000 1.235 340 Y HN -0.193 nan 8.280 nan 0.000 0.559 341 T N -1.711 113.011 114.554 0.280 0.000 2.883 341 T HA 0.923 5.273 4.350 0.000 0.000 0.301 341 T C -0.885 173.958 174.700 0.239 0.000 1.158 341 T CA -0.779 61.503 62.100 0.303 0.000 1.007 341 T CB 2.226 71.302 68.868 0.347 0.000 1.186 341 T HN 0.096 nan 8.240 nan 0.000 0.499 342 A N 1.336 124.306 122.820 0.250 0.000 2.549 342 A HA 0.901 5.221 4.320 0.000 0.000 0.297 342 A C -0.092 177.633 177.584 0.236 0.000 1.061 342 A CA -0.614 51.559 52.037 0.226 0.000 0.690 342 A CB 1.597 20.705 19.000 0.179 0.000 1.287 342 A HN 1.643 nan 8.150 nan 0.000 0.402 343 T N -0.785 113.917 114.554 0.248 0.000 2.856 343 T HA 0.783 5.133 4.350 0.000 0.000 0.283 343 T C 0.033 174.857 174.700 0.207 0.000 1.008 343 T CA -0.048 62.190 62.100 0.230 0.000 0.997 343 T CB 1.699 70.732 68.868 0.274 0.000 0.992 343 T HN 1.704 nan 8.240 nan 0.000 0.454 344 G N 1.889 110.779 108.800 0.151 0.000 2.513 344 G HA2 0.661 4.621 3.960 0.000 0.000 0.317 344 G HA3 0.661 4.621 3.960 0.000 0.000 0.317 344 G C -1.393 173.545 174.900 0.064 0.000 1.277 344 G CA -0.863 44.303 45.100 0.109 0.000 0.955 344 G HN 0.741 nan 8.290 nan 0.000 0.484 345 I N 1.086 121.683 120.570 0.044 0.000 2.498 345 I HA 0.476 4.646 4.170 0.000 0.000 0.290 345 I C 0.635 176.749 176.117 -0.005 0.000 1.032 345 I CA -0.846 60.436 61.300 -0.031 0.000 1.073 345 I CB 2.333 40.278 38.000 -0.091 0.000 1.251 345 I HN 0.574 nan 8.210 nan 0.000 0.426 346 A N 4.839 127.648 122.820 -0.017 0.000 3.063 346 A HA 0.721 5.041 4.320 0.000 0.000 0.263 346 A C 0.556 178.135 177.584 -0.008 0.000 1.736 346 A CA 0.345 52.381 52.037 -0.001 0.000 1.408 346 A CB -1.218 17.784 19.000 0.004 0.000 1.108 346 A HN 0.884 nan 8.150 nan 0.000 0.621 347 G N -0.536 108.264 108.800 -0.001 0.000 3.021 347 G HA2 0.573 4.533 3.960 0.000 0.000 0.290 347 G HA3 0.573 4.533 3.960 0.000 0.000 0.290 347 G C 0.120 175.030 174.900 0.017 0.000 1.291 347 G CA 0.237 45.336 45.100 -0.002 0.000 0.834 347 G HN 0.729 nan 8.290 nan 0.000 0.564 348 T N -1.702 112.862 114.554 0.017 0.000 2.795 348 T HA 0.416 4.766 4.350 0.000 0.000 0.314 348 T C 1.863 176.593 174.700 0.051 0.000 1.069 348 T CA 0.989 63.106 62.100 0.027 0.000 1.071 348 T CB 1.090 69.971 68.868 0.021 0.000 0.988 348 T HN 1.411 nan 8.240 nan 0.000 0.543 349 A N 2.092 124.946 122.820 0.057 0.000 1.917 349 A HA 0.091 4.411 4.320 0.000 0.000 0.219 349 A C 2.704 180.350 177.584 0.103 0.000 1.182 349 A CA 2.191 54.281 52.037 0.089 0.000 0.633 349 A CB -1.570 17.476 19.000 0.076 0.000 0.819 349 A HN 1.323 nan 8.150 nan 0.000 0.448 350 A N -0.738 122.122 122.820 0.066 0.000 1.873 350 A HA 0.055 4.375 4.320 0.000 0.000 0.215 350 A C 2.224 179.843 177.584 0.057 0.000 1.186 350 A CA 1.652 53.719 52.037 0.051 0.000 0.616 350 A CB -0.924 18.096 19.000 0.033 0.000 0.823 350 A HN 0.409 nan 8.150 nan 0.000 0.442 351 V N 0.059 120.006 119.914 0.056 0.000 2.343 351 V HA -0.267 3.853 4.120 0.000 0.000 0.247 351 V C 3.047 179.201 176.094 0.100 0.000 1.051 351 V CA 1.979 64.313 62.300 0.057 0.000 1.036 351 V CB -1.296 30.537 31.823 0.017 0.000 0.654 351 V HN 0.607 nan 8.190 nan 0.000 0.451 352 A N 0.110 123.005 122.820 0.125 0.000 1.902 352 A HA -0.135 4.185 4.320 0.000 0.000 0.217 352 A C 2.325 180.053 177.584 0.239 0.000 1.181 352 A CA 2.226 54.393 52.037 0.217 0.000 0.623 352 A CB -0.581 18.582 19.000 0.271 0.000 0.818 352 A HN 0.420 nan 8.150 nan 0.000 0.443 353 V N -0.612 119.361 119.914 0.098 0.000 2.273 353 V HA -0.140 3.980 4.120 0.000 0.000 0.242 353 V C 2.305 178.325 176.094 -0.123 0.000 1.035 353 V CA 1.623 63.773 62.300 -0.250 0.000 1.013 353 V CB -1.094 30.586 31.823 -0.237 0.000 0.652 353 V HN 0.409 nan 8.190 nan 0.000 0.452 354 E N -0.037 120.153 120.200 -0.018 0.000 2.171 354 E HA -0.228 4.122 4.350 0.000 0.000 0.197 354 E C 1.910 178.535 176.600 0.041 0.000 0.997 354 E CA 1.659 58.060 56.400 0.001 0.000 0.810 354 E CB -0.382 29.334 29.700 0.027 0.000 0.738 354 E HN 0.701 nan 8.360 nan 0.000 0.467 355 F N 0.967 120.891 119.950 -0.044 0.000 2.098 355 F HA -0.077 4.450 4.527 0.000 0.000 0.294 355 F C 2.317 178.118 175.800 0.001 0.000 1.107 355 F CA 1.368 59.350 58.000 -0.030 0.000 1.234 355 F CB -0.256 38.721 39.000 -0.040 0.000 1.002 355 F HN -0.008 nan 8.300 nan 0.000 0.472 356 A N 0.759 123.647 122.820 0.112 0.000 1.892 356 A HA -0.281 4.039 4.320 0.000 0.000 0.218 356 A C 2.295 179.845 177.584 -0.056 0.000 1.188 356 A CA 2.080 54.149 52.037 0.053 0.000 0.631 356 A CB -1.043 18.028 19.000 0.118 0.000 0.822 356 A HN 0.494 nan 8.150 nan 0.000 0.447 357 R N -1.011 119.418 120.500 -0.119 0.000 2.094 357 R HA -0.185 4.155 4.340 0.000 0.000 0.239 357 R C 2.071 178.307 176.300 -0.107 0.000 1.137 357 R CA 1.930 57.960 56.100 -0.116 0.000 0.943 357 R CB -0.466 29.762 30.300 -0.121 0.000 0.850 357 R HN 0.444 nan 8.270 nan 0.000 0.433 358 L N -0.066 121.077 121.223 -0.133 0.000 2.046 358 L HA -0.181 4.159 4.340 0.000 0.000 0.208 358 L C 1.996 178.781 176.870 -0.143 0.000 1.077 358 L CA 1.780 56.533 54.840 -0.146 0.000 0.747 358 L CB -0.988 40.965 42.059 -0.177 0.000 0.896 358 L HN 0.259 nan 8.230 nan 0.000 0.432 359 Y N 0.321 120.405 120.300 -0.360 0.000 2.145 359 Y HA -0.163 4.387 4.550 0.000 0.000 0.286 359 Y C 2.418 178.218 175.900 -0.167 0.000 1.145 359 Y CA 1.589 59.496 58.100 -0.321 0.000 1.148 359 Y CB -0.795 37.421 38.460 -0.407 0.000 0.981 359 Y HN 0.246 nan 8.280 nan 0.000 0.507 360 A N -0.628 122.094 122.820 -0.162 0.000 1.908 360 A HA -0.172 4.148 4.320 0.000 0.000 0.218 360 A C 2.424 179.911 177.584 -0.162 0.000 1.181 360 A CA 2.140 54.064 52.037 -0.188 0.000 0.627 360 A CB -1.374 17.582 19.000 -0.073 0.000 0.818 360 A HN 0.325 nan 8.150 nan 0.000 0.445 361 V N 0.068 119.912 119.914 -0.117 0.000 2.287 361 V HA -0.276 3.844 4.120 0.000 0.000 0.248 361 V C 2.536 178.590 176.094 -0.066 0.000 1.053 361 V CA 2.266 64.520 62.300 -0.077 0.000 1.027 361 V CB -0.754 31.021 31.823 -0.080 0.000 0.646 361 V HN 0.598 nan 8.190 nan 0.000 0.447 362 E N -0.129 119.998 120.200 -0.121 0.000 2.049 362 E HA -0.247 4.103 4.350 0.000 0.000 0.198 362 E C 2.260 178.820 176.600 -0.066 0.000 1.007 362 E CA 1.757 58.102 56.400 -0.091 0.000 0.809 362 E CB -0.269 29.363 29.700 -0.114 0.000 0.749 362 E HN 0.516 nan 8.360 nan 0.000 0.450 363 L N 0.387 121.463 121.223 -0.244 0.000 2.012 363 L HA -0.244 4.096 4.340 0.000 0.000 0.210 363 L C 2.727 179.585 176.870 -0.021 0.000 1.073 363 L CA 1.761 56.475 54.840 -0.209 0.000 0.748 363 L CB -0.521 41.311 42.059 -0.380 0.000 0.891 363 L HN 0.220 nan 8.230 nan 0.000 0.431 364 E N -0.759 119.428 120.200 -0.022 0.000 2.072 364 E HA -0.270 4.080 4.350 0.000 0.000 0.190 364 E C 2.251 178.888 176.600 0.060 0.000 0.982 364 E CA 0.913 57.325 56.400 0.020 0.000 0.803 364 E CB -0.184 29.516 29.700 0.001 0.000 0.755 364 E HN 0.446 nan 8.360 nan 0.000 0.453 365 H N -0.502 118.559 119.070 -0.016 0.000 2.289 365 H HA -0.262 4.294 4.556 0.000 0.000 0.294 365 H C 2.005 177.343 175.328 0.015 0.000 1.095 365 H CA 2.258 58.301 56.048 -0.007 0.000 1.256 365 H CB -0.422 29.334 29.762 -0.010 0.000 1.359 365 H HN 0.405 nan 8.280 nan 0.000 0.487 366 Y N 1.370 121.660 120.300 -0.017 0.000 2.145 366 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 366 Y C 2.848 178.693 175.900 -0.092 0.000 1.145 366 Y CA 2.132 60.193 58.100 -0.065 0.000 1.148 366 Y CB -0.347 38.097 38.460 -0.027 0.000 0.981 366 Y HN 0.336 nan 8.280 nan 0.000 0.507 367 E N 0.284 120.547 120.200 0.105 0.000 2.085 367 E HA -0.244 4.106 4.350 0.000 0.000 0.194 367 E C 2.048 178.583 176.600 -0.108 0.000 0.994 367 E CA 1.570 57.983 56.400 0.022 0.000 0.801 367 E CB -0.079 29.666 29.700 0.075 0.000 0.743 367 E HN 0.514 nan 8.360 nan 0.000 0.453 368 K N 0.110 120.438 120.400 -0.120 0.000 2.097 368 K HA -0.104 4.216 4.320 0.000 0.000 0.205 368 K C 2.286 178.763 176.600 -0.205 0.000 1.050 368 K CA 0.946 57.149 56.287 -0.139 0.000 0.938 368 K CB -0.050 32.377 32.500 -0.123 0.000 0.718 368 K HN 0.227 nan 8.250 nan 0.000 0.442 369 L N 0.808 121.843 121.223 -0.315 0.000 2.056 369 L HA -0.143 4.197 4.340 0.000 0.000 0.207 369 L C 1.820 178.504 176.870 -0.311 0.000 1.078 369 L CA 1.105 55.746 54.840 -0.331 0.000 0.749 369 L CB -0.075 41.734 42.059 -0.417 0.000 0.901 369 L HN 0.145 nan 8.230 nan 0.000 0.433 370 E N -0.969 118.978 120.200 -0.422 0.000 2.498 370 E HA 0.138 4.488 4.350 0.000 0.000 0.203 370 E C 1.484 177.960 176.600 -0.207 0.000 1.013 370 E CA 0.756 56.927 56.400 -0.381 0.000 0.927 370 E CB 1.084 30.367 29.700 -0.694 0.000 1.012 370 E HN 0.442 nan 8.360 nan 0.000 0.482 371 G N 1.229 109.935 108.800 -0.157 0.000 2.299 371 G HA2 -0.311 3.649 3.960 0.000 0.000 0.237 371 G HA3 -0.311 3.649 3.960 0.000 0.000 0.237 371 G C 0.554 175.443 174.900 -0.018 0.000 1.027 371 G CA 0.524 45.581 45.100 -0.071 0.000 0.619 371 G HN 0.323 nan 8.290 nan 0.000 0.513 372 V N -2.655 117.260 119.914 0.003 0.000 3.074 372 V HA 0.924 5.044 4.120 0.000 0.000 0.314 372 V C -2.682 173.524 176.094 0.187 0.000 1.117 372 V CA -2.593 59.761 62.300 0.090 0.000 1.014 372 V CB 1.987 33.878 31.823 0.113 0.000 1.057 372 V HN 0.079 nan 8.190 nan 0.000 0.438 373 P HA 0.407 nan 4.420 nan 0.000 0.276 373 P C -0.357 177.009 177.300 0.110 0.000 1.244 373 P CA -0.449 62.749 63.100 0.164 0.000 0.801 373 P CB 0.470 32.223 31.700 0.088 0.000 1.006 374 L N 0.965 122.125 121.223 -0.104 0.000 2.483 374 L HA 0.117 4.457 4.340 0.000 0.000 0.276 374 L C 1.445 178.205 176.870 -0.183 0.000 1.213 374 L CA -0.022 54.627 54.840 -0.318 0.000 0.843 374 L CB -0.116 41.634 42.059 -0.515 0.000 1.107 374 L HN 0.505 nan 8.230 nan 0.000 0.487 375 T N -1.159 113.297 114.554 -0.164 0.000 2.734 375 T HA -0.076 4.274 4.350 0.000 0.000 0.314 375 T C 0.944 175.580 174.700 -0.107 0.000 1.057 375 T CA -0.103 61.909 62.100 -0.147 0.000 1.047 375 T CB 0.354 69.178 68.868 -0.073 0.000 0.991 375 T HN 0.435 nan 8.240 nan 0.000 0.540 376 F N 1.706 121.548 119.950 -0.181 0.000 2.126 376 F HA 0.029 4.556 4.527 0.000 0.000 0.299 376 F C 2.663 178.381 175.800 -0.137 0.000 1.096 376 F CA 1.731 59.651 58.000 -0.132 0.000 1.255 376 F CB -1.113 37.819 39.000 -0.112 0.000 0.997 376 F HN 0.785 nan 8.300 nan 0.000 0.479 377 A N 0.230 122.993 122.820 -0.095 0.000 1.917 377 A HA -0.159 4.161 4.320 0.000 0.000 0.219 377 A C 2.537 179.938 177.584 -0.305 0.000 1.182 377 A CA 1.956 53.862 52.037 -0.217 0.000 0.633 377 A CB -1.832 17.100 19.000 -0.114 0.000 0.819 377 A HN 0.509 nan 8.150 nan 0.000 0.448 378 G N -0.362 108.289 108.800 -0.248 0.000 2.446 378 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 378 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 378 G C 1.657 176.379 174.900 -0.297 0.000 1.168 378 G CA 1.151 46.089 45.100 -0.269 0.000 0.771 378 G HN 0.609 nan 8.290 nan 0.000 0.551 379 K N -0.031 120.171 120.400 -0.330 0.000 2.063 379 K HA -0.024 4.296 4.320 0.000 0.000 0.208 379 K C 2.425 178.885 176.600 -0.233 0.000 1.048 379 K CA 1.152 57.279 56.287 -0.266 0.000 0.928 379 K CB -0.273 32.032 32.500 -0.325 0.000 0.713 379 K HN 0.341 nan 8.250 nan 0.000 0.442 380 I N 1.259 121.549 120.570 -0.467 0.000 2.252 380 I HA -0.269 3.901 4.170 0.000 0.000 0.245 380 I C 2.277 178.178 176.117 -0.361 0.000 1.102 380 I CA 0.867 61.898 61.300 -0.449 0.000 1.385 380 I CB -0.345 37.243 38.000 -0.686 0.000 1.064 380 I HN 0.212 nan 8.210 nan 0.000 0.414 381 N N 1.203 119.680 118.700 -0.371 0.000 2.025 381 N HA -0.199 4.541 4.740 0.000 0.000 0.194 381 N C 1.950 177.394 175.510 -0.109 0.000 1.044 381 N CA 1.567 54.463 53.050 -0.257 0.000 0.851 381 N CB -0.054 38.309 38.487 -0.206 0.000 1.036 381 N HN 0.035 nan 8.380 nan 0.000 0.422 382 R N 0.719 121.171 120.500 -0.079 0.000 2.103 382 R HA -0.110 4.230 4.340 0.000 0.000 0.242 382 R C 2.217 178.549 176.300 0.053 0.000 1.142 382 R CA 0.599 56.699 56.100 0.001 0.000 0.960 382 R CB -1.454 28.849 30.300 0.006 0.000 0.858 382 R HN 0.399 nan 8.270 nan 0.000 0.439 383 L N 0.335 121.595 121.223 0.061 0.000 1.989 383 L HA -0.200 4.140 4.340 0.000 0.000 0.211 383 L C 2.296 179.152 176.870 -0.024 0.000 1.071 383 L CA 1.892 56.667 54.840 -0.108 0.000 0.749 383 L CB -0.590 41.338 42.059 -0.218 0.000 0.890 383 L HN 0.213 nan 8.230 nan 0.000 0.431 384 A N 0.014 122.908 122.820 0.123 0.000 1.908 384 A HA -0.249 4.071 4.320 0.000 0.000 0.218 384 A C 2.096 179.765 177.584 0.142 0.000 1.181 384 A CA 1.853 54.065 52.037 0.292 0.000 0.627 384 A CB -0.737 18.438 19.000 0.290 0.000 0.818 384 A HN 0.482 nan 8.150 nan 0.000 0.445 385 I N -0.970 119.645 120.570 0.075 0.000 2.163 385 I HA -0.319 3.851 4.170 0.000 0.000 0.243 385 I C 2.733 178.874 176.117 0.040 0.000 1.085 385 I CA 2.024 63.357 61.300 0.055 0.000 1.347 385 I CB -0.219 37.799 38.000 0.030 0.000 1.044 385 I HN 0.533 nan 8.210 nan 0.000 0.408 386 M N 0.239 119.852 119.600 0.021 0.000 2.117 386 M HA -0.196 4.284 4.480 0.000 0.000 0.262 386 M C 2.235 178.569 176.300 0.057 0.000 1.065 386 M CA 1.809 57.118 55.300 0.015 0.000 1.114 386 M CB -0.015 32.558 32.600 -0.044 0.000 1.361 386 M HN 0.019 nan 8.290 nan 0.000 0.408 387 V N 0.746 120.671 119.914 0.019 0.000 2.261 387 V HA -0.277 3.843 4.120 0.000 0.000 0.246 387 V C 2.384 178.479 176.094 0.001 0.000 1.047 387 V CA 2.133 64.404 62.300 -0.048 0.000 1.015 387 V CB -0.818 30.804 31.823 -0.335 0.000 0.642 387 V HN 0.510 nan 8.190 nan 0.000 0.446 388 R N 0.014 120.542 120.500 0.046 0.000 2.120 388 R HA -0.115 4.225 4.340 0.000 0.000 0.234 388 R C 2.420 178.744 176.300 0.039 0.000 1.123 388 R CA 1.316 57.451 56.100 0.058 0.000 0.975 388 R CB -0.779 29.572 30.300 0.085 0.000 0.866 388 R HN 0.616 nan 8.270 nan 0.000 0.446 389 G N 0.987 109.809 108.800 0.037 0.000 2.422 389 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 389 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 389 G C 1.177 176.092 174.900 0.026 0.000 1.146 389 G CA 0.707 45.825 45.100 0.029 0.000 0.769 389 G HN 0.267 nan 8.290 nan 0.000 0.547 390 N N 0.009 118.727 118.700 0.031 0.000 2.424 390 N HA 0.109 4.849 4.740 0.000 0.000 0.178 390 N C 1.917 177.431 175.510 0.007 0.000 1.060 390 N CA 0.154 53.219 53.050 0.025 0.000 0.901 390 N CB 0.068 38.582 38.487 0.044 0.000 0.979 390 N HN 0.269 nan 8.380 nan 0.000 0.451 391 L N 0.191 121.417 121.223 0.005 0.000 2.599 391 L HA 0.171 4.511 4.340 0.000 0.000 0.230 391 L C 1.870 178.745 176.870 0.009 0.000 1.141 391 L CA 0.046 54.888 54.840 0.002 0.000 0.877 391 L CB -0.125 41.938 42.059 0.006 0.000 1.009 391 L HN 0.067 nan 8.230 nan 0.000 0.447 392 A N 0.002 122.830 122.820 0.012 0.000 2.067 392 A HA 0.349 4.669 4.320 0.000 0.000 0.217 392 A C 1.273 178.862 177.584 0.008 0.000 1.156 392 A CA 0.967 53.011 52.037 0.012 0.000 0.683 392 A CB -0.108 18.901 19.000 0.015 0.000 0.808 392 A HN 0.322 nan 8.150 nan 0.000 0.455 400 A N 1.637 124.391 122.820 -0.110 0.000 2.506 400 A HA 0.672 4.992 4.320 0.000 0.000 0.320 400 A C -0.400 177.039 177.584 -0.243 0.000 1.424 400 A CA -0.170 51.769 52.037 -0.162 0.000 1.044 400 A CB 0.142 19.027 19.000 -0.192 0.000 1.140 400 A HN 0.236 nan 8.150 nan 0.000 0.538 401 L N 4.531 125.657 121.223 -0.161 0.000 2.257 401 L HA 0.439 4.779 4.340 0.000 0.000 0.290 401 L C -2.186 174.604 176.870 -0.133 0.000 1.044 401 L CA -2.118 52.637 54.840 -0.142 0.000 0.810 401 L CB 0.669 42.721 42.059 -0.012 0.000 1.193 401 L HN 0.375 nan 8.230 nan 0.000 0.425 402 P HA 0.318 nan 4.420 nan 0.000 0.276 402 P C -0.767 176.599 177.300 0.110 0.000 1.244 402 P CA -0.553 62.454 63.100 -0.155 0.000 0.801 402 P CB 1.236 32.725 31.700 -0.352 0.000 1.006 403 L N 2.148 123.441 121.223 0.118 0.000 2.376 403 L HA 0.465 4.805 4.340 0.000 0.000 0.275 403 L C -1.109 175.871 176.870 0.184 0.000 0.987 403 L CA -1.093 53.848 54.840 0.168 0.000 0.828 403 L CB 1.560 43.691 42.059 0.121 0.000 1.249 403 L HN 0.265 nan 8.230 nan 0.000 0.409 404 L N 4.887 126.245 121.223 0.225 0.000 2.307 404 L HA 0.776 5.116 4.340 0.000 0.000 0.284 404 L C -0.370 176.644 176.870 0.239 0.000 1.023 404 L CA 0.065 55.041 54.840 0.227 0.000 0.810 404 L CB 1.597 43.794 42.059 0.231 0.000 1.231 404 L HN 0.647 nan 8.230 nan 0.000 0.423 405 A N 3.407 126.370 122.820 0.239 0.000 2.342 405 A HA 0.944 5.264 4.320 0.000 0.000 0.323 405 A C -0.218 177.540 177.584 0.290 0.000 1.125 405 A CA 0.125 52.301 52.037 0.232 0.000 0.785 405 A CB 1.260 20.372 19.000 0.186 0.000 1.221 405 A HN 0.959 nan 8.150 nan 0.000 0.463 406 G N -0.613 108.352 108.800 0.275 0.000 2.684 406 G HA2 0.534 4.494 3.960 0.000 0.000 0.290 406 G HA3 0.534 4.494 3.960 0.000 0.000 0.290 406 G C -2.078 172.884 174.900 0.104 0.000 1.425 406 G CA -0.405 44.888 45.100 0.322 0.000 0.822 406 G HN 0.846 nan 8.290 nan 0.000 0.482 407 Y N 0.719 121.035 120.300 0.027 0.000 2.361 407 Y HA 0.535 5.085 4.550 0.000 0.000 0.337 407 Y C -1.081 174.678 175.900 -0.235 0.000 0.965 407 Y CA -0.844 57.199 58.100 -0.095 0.000 1.091 407 Y CB 2.350 40.870 38.460 0.102 0.000 1.182 407 Y HN 0.464 nan 8.280 nan 0.000 0.450 408 D N 6.756 126.804 120.400 -0.586 0.000 2.428 408 D HA 0.145 4.785 4.640 0.000 0.000 0.221 408 D C 1.227 177.342 176.300 -0.308 0.000 1.123 408 D CA -0.253 53.496 54.000 -0.418 0.000 0.869 408 D CB 0.480 40.994 40.800 -0.476 0.000 1.032 408 D HN 0.657 nan 8.370 nan 0.000 0.506 409 I N 1.316 121.786 120.570 -0.166 0.000 2.361 409 I HA -0.192 3.978 4.170 0.000 0.000 0.251 409 I C 0.954 177.139 176.117 0.112 0.000 1.133 409 I CA 0.867 62.158 61.300 -0.014 0.000 1.413 409 I CB -0.600 37.343 38.000 -0.096 0.000 1.073 409 I HN 0.270 nan 8.210 nan 0.000 0.424 410 H N 2.056 121.066 119.070 -0.099 0.000 2.567 410 H HA 0.348 4.904 4.556 0.000 0.000 0.276 410 H C 1.106 176.386 175.328 -0.081 0.000 1.016 410 H CA -0.160 55.849 56.048 -0.065 0.000 1.186 410 H CB -0.658 29.082 29.762 -0.037 0.000 1.351 410 H HN 0.459 nan 8.280 nan 0.000 0.605 411 A N 0.524 123.333 122.820 -0.019 0.000 2.440 411 A HA 0.244 4.564 4.320 0.000 0.000 0.251 411 A C 1.617 179.164 177.584 -0.062 0.000 1.089 411 A CA 0.257 52.245 52.037 -0.082 0.000 0.779 411 A CB 0.357 19.237 19.000 -0.199 0.000 1.022 411 A HN 0.459 nan 8.150 nan 0.000 0.492 412 S N 1.415 117.085 115.700 -0.049 0.000 2.359 412 S HA -0.145 4.325 4.470 0.000 0.000 0.224 412 S C 0.629 175.205 174.600 -0.039 0.000 1.035 412 S CA 1.430 59.608 58.200 -0.036 0.000 1.018 412 S CB -0.372 62.811 63.200 -0.029 0.000 0.876 412 S HN 0.806 nan 8.310 nan 0.000 0.448 413 D N 2.484 122.851 120.400 -0.056 0.000 2.373 413 D HA 0.411 5.051 4.640 0.000 0.000 0.227 413 D C -2.198 174.057 176.300 -0.075 0.000 1.091 413 D CA -2.705 51.265 54.000 -0.050 0.000 0.840 413 D CB 1.605 42.377 40.800 -0.045 0.000 1.060 413 D HN -0.036 nan 8.370 nan 0.000 0.502 414 P HA -0.073 nan 4.420 nan 0.000 0.226 414 P C 1.205 178.510 177.300 0.009 0.000 1.153 414 P CA 0.593 63.696 63.100 0.005 0.000 0.777 414 P CB 0.402 32.155 31.700 0.089 0.000 0.794 415 Q N -0.202 119.592 119.800 -0.009 0.000 2.079 415 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 415 Q C 1.264 177.230 176.000 -0.057 0.000 0.974 415 Q CA 1.650 57.450 55.803 -0.005 0.000 0.840 415 Q CB -0.638 28.102 28.738 0.003 0.000 0.898 415 Q HN 0.329 nan 8.270 nan 0.000 0.430 416 S N -1.023 114.620 115.700 -0.095 0.000 2.449 416 S HA 0.573 5.043 4.470 0.000 0.000 0.237 416 S C 0.744 175.206 174.600 -0.231 0.000 1.214 416 S CA 0.041 58.164 58.200 -0.128 0.000 1.226 416 S CB 0.838 63.989 63.200 -0.082 0.000 0.904 416 S HN 0.238 nan 8.310 nan 0.000 0.490 417 A N 0.908 123.504 122.820 -0.373 0.000 2.275 417 A HA 0.591 4.911 4.320 0.000 0.000 0.212 417 A C 1.291 178.450 177.584 -0.709 0.000 1.201 417 A CA 0.091 51.728 52.037 -0.666 0.000 0.843 417 A CB -0.578 17.727 19.000 -1.158 0.000 0.873 417 A HN 0.711 nan 8.150 nan 0.000 0.492 418 G N 0.139 108.689 108.800 -0.417 0.000 2.491 418 G HA2 0.448 4.408 3.960 0.000 0.000 0.238 418 G HA3 0.448 4.408 3.960 0.000 0.000 0.238 418 G C -0.147 174.598 174.900 -0.259 0.000 1.277 418 G CA -0.313 44.635 45.100 -0.255 0.000 0.851 418 G HN 0.261 nan 8.290 nan 0.000 0.573 419 R N 0.902 121.274 120.500 -0.214 0.000 2.604 419 R HA 0.428 4.768 4.340 0.000 0.000 0.281 419 R C -1.081 175.234 176.300 0.025 0.000 1.020 419 R CA -0.675 55.313 56.100 -0.187 0.000 0.899 419 R CB 2.230 32.178 30.300 -0.587 0.000 1.205 419 R HN 0.468 nan 8.270 nan 0.000 0.450 420 I N 2.364 122.977 120.570 0.071 0.000 2.466 420 I HA 0.431 4.601 4.170 0.000 0.000 0.289 420 I C -0.602 175.597 176.117 0.136 0.000 1.026 420 I CA -1.093 60.277 61.300 0.116 0.000 1.078 420 I CB 2.460 40.502 38.000 0.071 0.000 1.249 420 I HN 0.105 nan 8.210 nan 0.000 0.429 421 V N 4.849 124.864 119.914 0.169 0.000 2.577 421 V HA 0.532 4.652 4.120 0.000 0.000 0.303 421 V C -0.146 176.010 176.094 0.104 0.000 1.042 421 V CA -0.426 61.951 62.300 0.129 0.000 0.872 421 V CB 2.047 33.960 31.823 0.150 0.000 0.998 421 V HN 0.893 nan 8.190 nan 0.000 0.423 422 S N 3.660 119.361 115.700 0.000 0.000 2.671 422 S HA 0.898 5.368 4.470 0.000 0.000 0.299 422 S C -1.213 173.321 174.600 -0.110 0.000 1.116 422 S CA -0.698 57.546 58.200 0.075 0.000 0.912 422 S CB 2.102 65.336 63.200 0.057 0.000 1.130 422 S HN 0.275 nan 8.310 nan 0.000 0.501 423 F N 1.308 121.280 119.950 0.036 0.000 2.520 423 F HA 0.471 4.998 4.527 0.000 0.000 0.322 423 F C 0.290 176.088 175.800 -0.003 0.000 1.103 423 F CA -0.876 57.144 58.000 0.033 0.000 0.926 423 F CB 1.551 40.566 39.000 0.025 0.000 1.154 423 F HN 0.773 nan 8.300 nan 0.000 0.453 424 D N 1.151 121.619 120.400 0.113 0.000 2.433 424 D HA 0.385 5.025 4.640 0.000 0.000 0.255 424 D C 1.160 177.499 176.300 0.064 0.000 1.226 424 D CA -0.315 53.713 54.000 0.047 0.000 1.015 424 D CB 0.350 41.140 40.800 -0.015 0.000 1.091 424 D HN 0.536 nan 8.370 nan 0.000 0.527 425 A N -0.097 122.739 122.820 0.026 0.000 1.948 425 A HA -0.022 4.298 4.320 0.000 0.000 0.220 425 A C 1.997 179.597 177.584 0.026 0.000 1.177 425 A CA 2.344 54.392 52.037 0.018 0.000 0.636 425 A CB -1.202 17.799 19.000 0.002 0.000 0.815 425 A HN 0.745 nan 8.150 nan 0.000 0.449 426 A N -2.055 120.784 122.820 0.032 0.000 2.379 426 A HA 0.462 4.782 4.320 0.000 0.000 0.236 426 A C 1.546 179.174 177.584 0.073 0.000 1.272 426 A CA 0.962 53.020 52.037 0.036 0.000 0.886 426 A CB -0.923 18.088 19.000 0.018 0.000 0.962 426 A HN 1.936 nan 8.150 nan 0.000 0.504 427 G N -1.296 107.579 108.800 0.124 0.000 2.147 427 G HA2 -0.041 3.919 3.960 0.000 0.000 0.244 427 G HA3 -0.041 3.919 3.960 0.000 0.000 0.244 427 G C 0.553 175.651 174.900 0.330 0.000 1.005 427 G CA 0.135 45.370 45.100 0.225 0.000 0.713 427 G HN 1.411 nan 8.290 nan 0.000 0.515 428 G N 0.268 109.181 108.800 0.189 0.000 2.338 428 G HA2 0.556 4.516 3.960 0.000 0.000 0.298 428 G HA3 0.556 4.516 3.960 0.000 0.000 0.298 428 G C 0.729 175.569 174.900 -0.100 0.000 1.140 428 G CA -0.209 44.922 45.100 0.051 0.000 0.860 428 G HN 0.822 nan 8.290 nan 0.000 0.470 429 W N 1.635 122.755 121.300 -0.300 0.000 2.086 429 W HA 0.542 5.202 4.660 0.000 0.000 0.355 429 W C -0.538 175.733 176.519 -0.413 0.000 1.313 429 W CA -1.175 55.722 57.345 -0.747 0.000 1.358 429 W CB 0.399 29.420 29.460 -0.732 0.000 1.166 429 W HN 0.484 nan 8.180 nan 0.000 0.630 430 N N 0.743 119.304 118.700 -0.231 0.000 2.493 430 N HA 0.342 5.082 4.740 0.000 0.000 0.279 430 N C -1.783 173.722 175.510 -0.010 0.000 1.082 430 N CA -0.640 52.274 53.050 -0.227 0.000 0.963 430 N CB 1.911 40.264 38.487 -0.223 0.000 1.627 430 N HN 0.362 nan 8.380 nan 0.000 0.499 431 I N 2.069 122.664 120.570 0.041 0.000 2.396 431 I HA 0.198 4.368 4.170 0.000 0.000 0.292 431 I C -0.095 176.025 176.117 0.005 0.000 0.999 431 I CA -0.524 60.836 61.300 0.101 0.000 1.310 431 I CB 1.234 39.336 38.000 0.171 0.000 1.404 431 I HN 0.373 nan 8.210 nan 0.000 0.496 432 E N 6.129 126.329 120.200 -0.001 0.000 2.130 432 E HA 0.161 4.511 4.350 0.000 0.000 0.284 432 E C -0.040 176.521 176.600 -0.066 0.000 1.018 432 E CA 0.018 56.383 56.400 -0.057 0.000 0.817 432 E CB 1.096 30.756 29.700 -0.066 0.000 1.078 432 E HN 0.524 nan 8.360 nan 0.000 0.396 433 E N 1.619 121.767 120.200 -0.086 0.000 2.476 433 E HA 0.020 4.370 4.350 0.000 0.000 0.199 433 E C 0.668 177.205 176.600 -0.104 0.000 1.021 433 E CA 0.041 56.397 56.400 -0.072 0.000 0.907 433 E CB 0.499 30.165 29.700 -0.055 0.000 0.974 433 E HN 0.419 nan 8.360 nan 0.000 0.489 434 E N -0.044 120.042 120.200 -0.191 0.000 2.481 434 E HA -0.020 4.330 4.350 0.000 0.000 0.195 434 E C 1.160 177.529 176.600 -0.386 0.000 1.047 434 E CA 0.502 56.722 56.400 -0.300 0.000 0.867 434 E CB 0.427 29.847 29.700 -0.466 0.000 0.858 434 E HN 0.386 nan 8.360 nan 0.000 0.513 435 G N 0.767 109.405 108.800 -0.270 0.000 2.258 435 G HA2 -0.285 3.675 3.960 0.000 0.000 0.233 435 G HA3 -0.285 3.675 3.960 0.000 0.000 0.233 435 G C 0.021 174.768 174.900 -0.254 0.000 1.006 435 G CA 0.550 45.542 45.100 -0.180 0.000 0.620 435 G HN 0.341 nan 8.290 nan 0.000 0.511 436 Y N -1.513 118.593 120.300 -0.323 0.000 2.677 436 Y HA 0.903 5.453 4.550 0.000 0.000 0.334 436 Y C -0.439 175.392 175.900 -0.116 0.000 1.154 436 Y CA -1.128 56.835 58.100 -0.228 0.000 1.070 436 Y CB 1.275 39.544 38.460 -0.319 0.000 1.294 436 Y HN 0.474 nan 8.280 nan 0.000 0.475 437 Q N 1.049 120.960 119.800 0.185 0.000 2.721 437 Q HA 0.797 5.137 4.340 0.000 0.000 0.282 437 Q C -2.184 173.890 176.000 0.124 0.000 0.932 437 Q CA -0.143 55.727 55.803 0.111 0.000 0.816 437 Q CB 2.236 30.995 28.738 0.035 0.000 1.506 437 Q HN 1.402 nan 8.270 nan 0.000 0.399 438 A N 0.907 123.782 122.820 0.092 0.000 2.574 438 A HA 0.829 5.149 4.320 0.000 0.000 0.297 438 A C -1.378 176.238 177.584 0.054 0.000 1.062 438 A CA -0.002 52.081 52.037 0.077 0.000 0.686 438 A CB 1.233 20.279 19.000 0.077 0.000 1.285 438 A HN 1.405 nan 8.150 nan 0.000 0.403 439 V N -0.900 119.044 119.914 0.050 0.000 3.040 439 V HA 1.042 5.162 4.120 0.000 0.000 0.312 439 V C 0.285 176.397 176.094 0.030 0.000 1.115 439 V CA 0.122 62.443 62.300 0.035 0.000 0.998 439 V CB 0.997 32.844 31.823 0.039 0.000 1.042 439 V HN 2.940 nan 8.190 nan 0.000 0.433 440 G N 2.268 111.079 108.800 0.019 0.000 2.434 440 G HA2 0.109 4.069 3.960 0.000 0.000 0.671 440 G HA3 0.109 4.069 3.960 0.000 0.000 0.671 440 G C 0.517 175.431 174.900 0.023 0.000 1.280 440 G CA 0.381 45.492 45.100 0.020 0.000 0.975 440 G HN 2.225 nan 8.290 nan 0.000 0.510 441 S N -1.120 114.601 115.700 0.035 0.000 2.383 441 S HA 0.125 4.595 4.470 0.000 0.000 0.227 441 S C 2.285 176.944 174.600 0.099 0.000 1.026 441 S CA 2.060 60.291 58.200 0.050 0.000 0.981 441 S CB -0.264 62.969 63.200 0.055 0.000 0.818 441 S HN 2.157 nan 8.310 nan 0.000 0.472 442 G N 1.362 110.241 108.800 0.133 0.000 3.181 442 G HA2 0.166 4.126 3.960 0.000 0.000 0.219 442 G HA3 0.166 4.126 3.960 0.000 0.000 0.219 442 G C 1.325 176.320 174.900 0.159 0.000 1.182 442 G CA 0.429 45.686 45.100 0.262 0.000 0.791 442 G HN 0.679 nan 8.290 nan 0.000 0.537 443 S N 0.097 115.820 115.700 0.038 0.000 2.399 443 S HA -0.006 4.464 4.470 0.000 0.000 0.231 443 S C 2.171 176.745 174.600 -0.044 0.000 1.022 443 S CA 0.342 58.549 58.200 0.012 0.000 0.983 443 S CB -0.229 62.971 63.200 0.001 0.000 0.803 443 S HN 0.232 nan 8.310 nan 0.000 0.480 444 L N -0.385 120.720 121.223 -0.196 0.000 2.027 444 L HA -0.008 4.332 4.340 0.000 0.000 0.206 444 L C 2.505 179.213 176.870 -0.270 0.000 1.074 444 L CA 1.650 56.302 54.840 -0.313 0.000 0.745 444 L CB -0.837 40.888 42.059 -0.557 0.000 0.898 444 L HN 0.325 nan 8.230 nan 0.000 0.433 445 F N 0.163 120.118 119.950 0.007 0.000 2.102 445 F HA -0.140 4.387 4.527 0.000 0.000 0.298 445 F C 2.700 178.500 175.800 0.001 0.000 1.105 445 F CA 1.058 59.059 58.000 0.003 0.000 1.239 445 F CB -1.252 37.746 39.000 -0.004 0.000 0.991 445 F HN 0.019 nan 8.300 nan 0.000 0.474 446 A N 0.223 123.152 122.820 0.183 0.000 1.883 446 A HA -0.218 4.102 4.320 0.000 0.000 0.217 446 A C 2.262 179.860 177.584 0.024 0.000 1.186 446 A CA 1.842 53.938 52.037 0.097 0.000 0.624 446 A CB -0.770 18.283 19.000 0.089 0.000 0.822 446 A HN 0.327 nan 8.150 nan 0.000 0.444 447 K N -0.273 120.145 120.400 0.030 0.000 2.097 447 K HA -0.085 4.235 4.320 0.000 0.000 0.206 447 K C 2.296 178.887 176.600 -0.015 0.000 1.049 447 K CA 1.491 57.800 56.287 0.036 0.000 0.933 447 K CB -0.168 32.408 32.500 0.126 0.000 0.717 447 K HN 0.436 nan 8.250 nan 0.000 0.442 448 S N 0.122 115.831 115.700 0.014 0.000 2.428 448 S HA -0.103 4.367 4.470 0.000 0.000 0.230 448 S C 1.911 176.512 174.600 0.001 0.000 1.014 448 S CA 1.152 59.365 58.200 0.022 0.000 0.957 448 S CB -0.031 63.194 63.200 0.043 0.000 0.784 448 S HN 0.327 nan 8.310 nan 0.000 0.499 449 S N 1.413 117.112 115.700 -0.002 0.000 2.362 449 S HA 0.042 4.512 4.470 0.000 0.000 0.221 449 S C 1.929 176.478 174.600 -0.086 0.000 1.032 449 S CA 0.780 58.976 58.200 -0.006 0.000 0.973 449 S CB -0.314 62.907 63.200 0.035 0.000 0.849 449 S HN 0.421 nan 8.310 nan 0.000 0.465 450 M N 1.119 120.594 119.600 -0.210 0.000 2.149 450 M HA -0.139 4.341 4.480 0.000 0.000 0.261 450 M C 2.339 178.371 176.300 -0.447 0.000 1.064 450 M CA 1.677 56.726 55.300 -0.417 0.000 1.102 450 M CB -0.446 31.672 32.600 -0.804 0.000 1.369 450 M HN 0.348 nan 8.290 nan 0.000 0.408 451 K N 0.550 120.731 120.400 -0.365 0.000 2.089 451 K HA -0.203 4.117 4.320 0.000 0.000 0.210 451 K C 1.880 178.496 176.600 0.027 0.000 1.048 451 K CA 1.399 57.649 56.287 -0.062 0.000 0.926 451 K CB 0.128 32.664 32.500 0.060 0.000 0.714 451 K HN 0.165 nan 8.250 nan 0.000 0.448 452 K N 0.125 120.526 120.400 0.001 0.000 2.186 452 K HA -0.002 4.318 4.320 0.000 0.000 0.202 452 K C 1.966 178.588 176.600 0.037 0.000 1.052 452 K CA 0.797 57.102 56.287 0.030 0.000 0.965 452 K CB 0.158 32.672 32.500 0.024 0.000 0.746 452 K HN 0.265 nan 8.250 nan 0.000 0.457 453 L N -0.503 120.735 121.223 0.025 0.000 2.529 453 L HA 0.036 4.376 4.340 0.000 0.000 0.223 453 L C 2.086 179.011 176.870 0.091 0.000 1.113 453 L CA 0.079 54.943 54.840 0.040 0.000 0.861 453 L CB -0.252 41.820 42.059 0.022 0.000 1.012 453 L HN -0.000 nan 8.230 nan 0.000 0.461 454 Y N 1.733 122.011 120.300 -0.036 0.000 2.242 454 Y HA -0.273 4.277 4.550 0.000 0.000 0.291 454 Y C 2.853 178.783 175.900 0.049 0.000 1.137 454 Y CA 1.101 59.210 58.100 0.015 0.000 1.181 454 Y CB -0.331 38.172 38.460 0.073 0.000 0.989 454 Y HN 0.279 nan 8.280 nan 0.000 0.527 455 S N -0.311 115.409 115.700 0.033 0.000 2.413 455 S HA -0.338 4.132 4.470 0.000 0.000 0.237 455 S C 1.611 176.160 174.600 -0.086 0.000 1.044 455 S CA 1.824 59.997 58.200 -0.045 0.000 1.024 455 S CB -0.739 62.469 63.200 0.013 0.000 0.829 455 S HN 0.700 nan 8.310 nan 0.000 0.475 456 Q N 0.506 120.272 119.800 -0.057 0.000 2.444 456 Q HA 0.247 4.587 4.340 0.000 0.000 0.206 456 Q C -0.429 175.528 176.000 -0.071 0.000 0.948 456 Q CA 0.050 55.823 55.803 -0.050 0.000 0.946 456 Q CB 0.116 28.842 28.738 -0.021 0.000 1.027 456 Q HN 0.394 nan 8.270 nan 0.000 0.513 457 V N 1.603 121.437 119.914 -0.134 0.000 2.408 457 V HA 0.052 4.172 4.120 0.000 0.000 0.267 457 V C 1.001 177.037 176.094 -0.098 0.000 1.047 457 V CA 0.574 62.809 62.300 -0.109 0.000 0.937 457 V CB 1.136 32.890 31.823 -0.116 0.000 0.999 457 V HN 0.374 nan 8.190 nan 0.000 0.472 458 T N -0.464 114.064 114.554 -0.043 0.000 2.980 458 T HA 0.217 4.567 4.350 0.000 0.000 0.252 458 T C 0.184 174.899 174.700 0.026 0.000 0.962 458 T CA 0.167 62.258 62.100 -0.014 0.000 0.932 458 T CB 0.460 69.314 68.868 -0.023 0.000 1.188 458 T HN 0.651 nan 8.240 nan 0.000 0.500 459 D N -0.152 120.233 120.400 -0.025 0.000 2.744 459 D HA 0.451 5.091 4.640 0.000 0.000 0.304 459 D C 1.383 177.422 176.300 -0.434 0.000 1.179 459 D CA -0.264 53.689 54.000 -0.078 0.000 1.024 459 D CB 0.708 41.461 40.800 -0.079 0.000 1.453 459 D HN 0.042 nan 8.370 nan 0.000 0.529 460 G N -0.667 107.666 108.800 -0.779 0.000 2.448 460 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 460 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 460 G C 0.964 175.539 174.900 -0.541 0.000 1.127 460 G CA 0.724 45.049 45.100 -1.293 0.000 0.766 460 G HN 0.567 nan 8.290 nan 0.000 0.552 461 D N 0.684 120.904 120.400 -0.301 0.000 2.097 461 D HA -0.122 4.518 4.640 0.000 0.000 0.197 461 D C 2.915 179.136 176.300 -0.133 0.000 0.984 461 D CA 1.579 55.477 54.000 -0.170 0.000 0.826 461 D CB 0.082 40.814 40.800 -0.113 0.000 0.973 461 D HN 0.438 nan 8.370 nan 0.000 0.460 462 S N -0.089 115.536 115.700 -0.125 0.000 2.387 462 S HA -0.048 4.422 4.470 0.000 0.000 0.226 462 S C 2.293 176.862 174.600 -0.051 0.000 1.026 462 S CA 1.236 59.392 58.200 -0.074 0.000 0.972 462 S CB -0.825 62.340 63.200 -0.058 0.000 0.814 462 S HN 0.228 nan 8.310 nan 0.000 0.477 463 G N 2.270 111.020 108.800 -0.083 0.000 2.513 463 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 463 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 463 G C 1.398 176.312 174.900 0.025 0.000 1.160 463 G CA 1.013 46.121 45.100 0.013 0.000 0.767 463 G HN 0.448 nan 8.290 nan 0.000 0.571 464 L N -0.030 121.166 121.223 -0.044 0.000 2.083 464 L HA -0.009 4.331 4.340 0.000 0.000 0.209 464 L C 2.960 179.832 176.870 0.004 0.000 1.083 464 L CA 1.519 56.353 54.840 -0.010 0.000 0.752 464 L CB -0.363 41.670 42.059 -0.044 0.000 0.899 464 L HN 0.287 nan 8.230 nan 0.000 0.433 465 R N -0.699 119.793 120.500 -0.014 0.000 2.070 465 R HA -0.152 4.188 4.340 0.000 0.000 0.233 465 R C 2.170 178.479 176.300 0.015 0.000 1.137 465 R CA 1.728 57.824 56.100 -0.008 0.000 0.945 465 R CB -0.211 30.074 30.300 -0.025 0.000 0.845 465 R HN 0.206 nan 8.270 nan 0.000 0.430 466 V N 1.265 121.196 119.914 0.027 0.000 2.287 466 V HA -0.286 3.834 4.120 0.000 0.000 0.248 466 V C 2.525 178.652 176.094 0.054 0.000 1.053 466 V CA 2.012 64.339 62.300 0.045 0.000 1.027 466 V CB -0.822 31.048 31.823 0.079 0.000 0.646 466 V HN 0.561 nan 8.190 nan 0.000 0.447 467 A N -0.374 122.488 122.820 0.070 0.000 1.883 467 A HA -0.201 4.120 4.320 0.000 0.000 0.217 467 A C 2.395 180.023 177.584 0.074 0.000 1.186 467 A CA 2.324 54.407 52.037 0.076 0.000 0.624 467 A CB -0.808 18.247 19.000 0.091 0.000 0.822 467 A HN 0.342 nan 8.150 nan 0.000 0.444 468 V N -0.180 119.775 119.914 0.069 0.000 2.407 468 V HA -0.252 3.868 4.120 0.000 0.000 0.248 468 V C 2.501 178.659 176.094 0.108 0.000 1.055 468 V CA 2.330 64.683 62.300 0.087 0.000 1.049 468 V CB -0.644 31.222 31.823 0.072 0.000 0.662 468 V HN 0.774 nan 8.190 nan 0.000 0.455 469 E N 0.123 120.367 120.200 0.074 0.000 2.077 469 E HA -0.202 4.148 4.350 0.000 0.000 0.193 469 E C 2.262 178.942 176.600 0.132 0.000 0.989 469 E CA 1.264 57.715 56.400 0.084 0.000 0.800 469 E CB -0.253 29.463 29.700 0.028 0.000 0.746 469 E HN 0.569 nan 8.360 nan 0.000 0.452 470 A N 0.948 123.821 122.820 0.088 0.000 1.908 470 A HA -0.178 4.142 4.320 0.000 0.000 0.218 470 A C 2.181 179.825 177.584 0.101 0.000 1.181 470 A CA 1.206 53.289 52.037 0.077 0.000 0.627 470 A CB -0.695 18.328 19.000 0.037 0.000 0.818 470 A HN 0.334 nan 8.150 nan 0.000 0.445 471 L N -2.218 119.069 121.223 0.107 0.000 2.201 471 L HA -0.155 4.185 4.340 0.000 0.000 0.212 471 L C 2.513 179.445 176.870 0.104 0.000 1.105 471 L CA 1.383 56.282 54.840 0.098 0.000 0.775 471 L CB -0.463 41.653 42.059 0.095 0.000 0.913 471 L HN 0.643 nan 8.230 nan 0.000 0.440 472 Y N 0.937 121.251 120.300 0.024 0.000 2.184 472 Y HA -0.253 4.297 4.550 0.000 0.000 0.290 472 Y C 2.335 178.230 175.900 -0.008 0.000 1.129 472 Y CA 1.637 59.742 58.100 0.009 0.000 1.144 472 Y CB -0.007 38.463 38.460 0.017 0.000 0.995 472 Y HN 0.169 nan 8.280 nan 0.000 0.513 473 D N 0.132 120.618 120.400 0.143 0.000 2.144 473 D HA -0.171 4.469 4.640 0.000 0.000 0.199 473 D C 2.217 178.485 176.300 -0.052 0.000 0.984 473 D CA 1.330 55.358 54.000 0.048 0.000 0.834 473 D CB -0.404 40.461 40.800 0.108 0.000 0.955 473 D HN 0.503 nan 8.370 nan 0.000 0.465 474 A N 1.053 123.881 122.820 0.013 0.000 1.902 474 A HA -0.038 4.282 4.320 0.000 0.000 0.217 474 A C 2.303 179.828 177.584 -0.100 0.000 1.181 474 A CA 2.054 54.117 52.037 0.042 0.000 0.623 474 A CB -0.608 18.454 19.000 0.103 0.000 0.818 474 A HN 0.231 nan 8.150 nan 0.000 0.443 475 A N -0.657 122.079 122.820 -0.140 0.000 2.067 475 A HA -0.111 4.209 4.320 0.000 0.000 0.219 475 A C 1.793 179.208 177.584 -0.282 0.000 1.158 475 A CA 1.871 53.792 52.037 -0.192 0.000 0.661 475 A CB -0.468 18.411 19.000 -0.202 0.000 0.801 475 A HN 0.466 nan 8.150 nan 0.000 0.452 476 D N -0.214 119.974 120.400 -0.354 0.000 2.183 476 D HA -0.078 4.562 4.640 0.000 0.000 0.203 476 D C 0.824 176.919 176.300 -0.341 0.000 0.969 476 D CA 1.156 54.943 54.000 -0.356 0.000 0.842 476 D CB -0.000 40.601 40.800 -0.331 0.000 0.957 476 D HN 0.406 nan 8.370 nan 0.000 0.484 477 D N -0.720 119.381 120.400 -0.498 0.000 2.441 477 D HA 0.062 4.702 4.640 0.000 0.000 0.210 477 D C -0.376 175.540 176.300 -0.640 0.000 1.102 477 D CA 0.025 53.588 54.000 -0.728 0.000 0.840 477 D CB 0.835 40.806 40.800 -1.382 0.000 0.990 477 D HN 0.196 nan 8.370 nan 0.000 0.505 478 D N -0.372 119.791 120.400 -0.394 0.000 2.649 478 D HA 0.129 4.769 4.640 0.000 0.000 0.249 478 D C 1.002 177.246 176.300 -0.093 0.000 1.112 478 D CA -0.472 53.450 54.000 -0.129 0.000 0.850 478 D CB 1.621 42.455 40.800 0.057 0.000 1.399 478 D HN -0.206 nan 8.370 nan 0.000 0.503 479 S N 2.123 117.789 115.700 -0.056 0.000 2.528 479 S HA 0.085 4.555 4.470 0.000 0.000 0.219 479 S C 1.683 176.262 174.600 -0.034 0.000 0.985 479 S CA 0.377 58.544 58.200 -0.054 0.000 0.914 479 S CB 0.231 63.405 63.200 -0.043 0.000 0.776 479 S HN 0.433 nan 8.310 nan 0.000 0.526 480 A N 0.997 123.810 122.820 -0.013 0.000 2.218 480 A HA 0.335 4.655 4.320 0.000 0.000 0.209 480 A C 0.928 178.508 177.584 -0.007 0.000 1.168 480 A CA 0.281 52.316 52.037 -0.004 0.000 0.804 480 A CB -0.271 18.736 19.000 0.011 0.000 0.834 480 A HN 0.432 nan 8.150 nan 0.000 0.482 481 T N 0.490 115.035 114.554 -0.015 0.000 2.794 481 T HA 0.529 4.879 4.350 0.000 0.000 0.280 481 T C 0.293 174.964 174.700 -0.049 0.000 0.987 481 T CA 0.009 62.098 62.100 -0.018 0.000 0.993 481 T CB 1.535 70.401 68.868 -0.003 0.000 0.939 481 T HN 0.314 nan 8.240 nan 0.000 0.449 482 G N 1.460 110.234 108.800 -0.044 0.000 2.356 482 G HA2 0.573 4.533 3.960 0.000 0.000 0.298 482 G HA3 0.573 4.533 3.960 0.000 0.000 0.298 482 G C 0.373 175.226 174.900 -0.078 0.000 1.145 482 G CA -0.619 44.443 45.100 -0.064 0.000 0.850 482 G HN 0.862 nan 8.290 nan 0.000 0.487 483 G N 0.906 109.639 108.800 -0.112 0.000 2.543 483 G HA2 0.579 4.539 3.960 0.000 0.000 0.290 483 G HA3 0.579 4.539 3.960 0.000 0.000 0.290 483 G C -2.534 172.298 174.900 -0.113 0.000 1.310 483 G CA -1.138 43.891 45.100 -0.118 0.000 1.025 483 G HN 0.509 nan 8.290 nan 0.000 0.502 484 P HA 0.152 nan 4.420 nan 0.000 0.270 484 P C -0.892 176.181 177.300 -0.379 0.000 1.242 484 P CA -0.125 62.778 63.100 -0.327 0.000 0.768 484 P CB 0.873 32.496 31.700 -0.127 0.000 0.820 485 D N 3.538 123.655 120.400 -0.471 0.000 2.393 485 D HA 0.073 4.713 4.640 0.000 0.000 0.232 485 D C 1.015 177.115 176.300 -0.334 0.000 1.192 485 D CA -0.036 53.784 54.000 -0.300 0.000 0.882 485 D CB 0.487 41.164 40.800 -0.205 0.000 1.038 485 D HN 0.225 nan 8.370 nan 0.000 0.499 486 L N 3.148 124.262 121.223 -0.181 0.000 2.179 486 L HA -0.091 4.249 4.340 0.000 0.000 0.208 486 L C 2.286 179.150 176.870 -0.010 0.000 1.096 486 L CA 0.298 55.108 54.840 -0.051 0.000 0.779 486 L CB -0.145 41.935 42.059 0.035 0.000 0.922 486 L HN 0.316 nan 8.230 nan 0.000 0.443 487 V N 0.075 119.971 119.914 -0.030 0.000 2.287 487 V HA -0.278 3.842 4.120 0.000 0.000 0.248 487 V C 2.437 178.525 176.094 -0.009 0.000 1.053 487 V CA 1.851 64.144 62.300 -0.013 0.000 1.027 487 V CB -0.572 31.239 31.823 -0.020 0.000 0.646 487 V HN 0.416 nan 8.190 nan 0.000 0.447 488 R N -0.575 119.907 120.500 -0.031 0.000 2.280 488 R HA 0.238 4.578 4.340 0.000 0.000 0.195 488 R C 1.421 177.724 176.300 0.005 0.000 0.935 488 R CA 0.624 56.714 56.100 -0.017 0.000 1.033 488 R CB 0.350 30.630 30.300 -0.033 0.000 0.964 488 R HN 0.616 nan 8.270 nan 0.000 0.489 489 G N 1.870 110.673 108.800 0.005 0.000 2.256 489 G HA2 -0.246 3.714 3.960 0.000 0.000 0.272 489 G HA3 -0.246 3.714 3.960 0.000 0.000 0.272 489 G C -0.118 174.861 174.900 0.132 0.000 1.076 489 G CA -0.036 45.143 45.100 0.133 0.000 0.882 489 G HN 0.227 nan 8.290 nan 0.000 0.497 490 I N -0.610 119.893 120.570 -0.113 0.000 2.406 490 I HA 0.734 4.904 4.170 0.000 0.000 0.290 490 I C -0.138 175.791 176.117 -0.313 0.000 0.999 490 I CA -0.992 60.267 61.300 -0.069 0.000 1.124 490 I CB 1.280 39.235 38.000 -0.076 0.000 1.289 490 I HN -0.031 nan 8.210 nan 0.000 0.441 491 F N 5.039 124.997 119.950 0.012 0.000 2.603 491 F HA 0.571 5.098 4.527 -0.000 0.000 0.317 491 F C -2.337 173.470 175.800 0.012 0.000 1.066 491 F CA -2.496 55.514 58.000 0.017 0.000 0.941 491 F CB 1.233 40.243 39.000 0.017 0.000 1.291 491 F HN 0.187 nan 8.300 nan 0.000 0.472 492 P HA 0.103 nan 4.420 nan 0.000 0.267 492 P C -0.493 176.864 177.300 0.096 0.000 1.200 492 P CA -0.141 63.027 63.100 0.113 0.000 0.772 492 P CB 0.332 32.099 31.700 0.113 0.000 0.855 493 T N -0.512 114.068 114.554 0.044 0.000 2.909 493 T HA 0.744 5.094 4.350 0.000 0.000 0.286 493 T C -0.277 174.435 174.700 0.019 0.000 1.002 493 T CA -0.663 61.447 62.100 0.017 0.000 1.074 493 T CB 1.151 69.996 68.868 -0.040 0.000 0.984 493 T HN 0.448 nan 8.240 nan 0.000 0.495 494 A N 1.625 124.457 122.820 0.019 0.000 2.532 494 A HA 0.833 5.153 4.320 0.000 0.000 0.290 494 A C -1.132 176.472 177.584 0.033 0.000 1.143 494 A CA -0.867 51.190 52.037 0.033 0.000 0.728 494 A CB 1.898 20.924 19.000 0.043 0.000 1.317 494 A HN 0.915 nan 8.150 nan 0.000 0.414 495 V N 1.386 121.334 119.914 0.056 0.000 2.808 495 V HA 0.460 4.580 4.120 0.000 0.000 0.308 495 V C -0.895 175.258 176.094 0.098 0.000 1.099 495 V CA -0.275 62.065 62.300 0.067 0.000 0.920 495 V CB 1.793 33.661 31.823 0.075 0.000 1.014 495 V HN 0.753 nan 8.190 nan 0.000 0.425 496 I N 5.144 125.772 120.570 0.097 0.000 2.530 496 I HA 0.576 4.746 4.170 0.000 0.000 0.297 496 I C -0.861 175.333 176.117 0.128 0.000 1.011 496 I CA -0.640 60.748 61.300 0.147 0.000 1.107 496 I CB 2.179 40.266 38.000 0.144 0.000 1.285 496 I HN 0.439 nan 8.210 nan 0.000 0.436 497 I N 5.005 125.674 120.570 0.166 0.000 2.498 497 I HA 0.379 4.549 4.170 0.000 0.000 0.290 497 I C -1.015 175.148 176.117 0.077 0.000 1.032 497 I CA -0.465 60.907 61.300 0.119 0.000 1.073 497 I CB 2.035 40.148 38.000 0.190 0.000 1.251 497 I HN 0.570 nan 8.210 nan 0.000 0.426 498 D N 4.633 124.969 120.400 -0.107 0.000 2.752 498 D HA 0.381 5.021 4.640 0.000 0.000 0.313 498 D C 0.473 176.303 176.300 -0.784 0.000 1.225 498 D CA -0.579 53.203 54.000 -0.363 0.000 0.976 498 D CB 1.262 42.020 40.800 -0.070 0.000 1.443 498 D HN 0.403 nan 8.370 nan 0.000 0.515 499 A N 0.001 122.316 122.820 -0.842 0.000 1.978 499 A HA -0.184 4.136 4.320 0.000 0.000 0.220 499 A C 1.508 179.059 177.584 -0.055 0.000 1.170 499 A CA 1.978 53.711 52.037 -0.507 0.000 0.636 499 A CB -0.781 18.139 19.000 -0.134 0.000 0.810 499 A HN 0.556 nan 8.150 nan 0.000 0.448 500 D N -0.875 119.481 120.400 -0.073 0.000 2.144 500 D HA 0.238 4.878 4.640 0.000 0.000 0.199 500 D C 1.184 177.438 176.300 -0.077 0.000 0.984 500 D CA 1.721 55.706 54.000 -0.025 0.000 0.834 500 D CB -0.048 40.733 40.800 -0.032 0.000 0.955 500 D HN 0.619 nan 8.370 nan 0.000 0.465 501 G N -1.308 107.390 108.800 -0.169 0.000 2.359 501 G HA2 0.403 4.363 3.960 0.000 0.000 0.293 501 G HA3 0.403 4.363 3.960 0.000 0.000 0.293 501 G C -1.652 173.090 174.900 -0.263 0.000 1.300 501 G CA -0.226 44.614 45.100 -0.434 0.000 0.888 501 G HN 0.259 nan 8.290 nan 0.000 0.541 502 A N -0.603 122.055 122.820 -0.269 0.000 2.274 502 A HA 0.800 5.120 4.320 0.000 0.000 0.309 502 A C -0.063 177.489 177.584 -0.054 0.000 1.226 502 A CA -0.341 51.642 52.037 -0.090 0.000 0.853 502 A CB 0.932 19.906 19.000 -0.045 0.000 1.146 502 A HN 1.738 nan 8.150 nan 0.000 0.518 503 V N 2.024 121.933 119.914 -0.008 0.000 2.962 503 V HA 0.369 4.489 4.120 0.000 0.000 0.313 503 V C -0.886 175.220 176.094 0.020 0.000 1.099 503 V CA -0.980 61.319 62.300 -0.001 0.000 0.971 503 V CB 2.241 34.061 31.823 -0.005 0.000 1.028 503 V HN 0.836 nan 8.190 nan 0.000 0.430 504 D N 1.799 122.209 120.400 0.017 0.000 2.280 504 D HA 0.400 5.040 4.640 0.000 0.000 0.243 504 D C -0.150 176.157 176.300 0.012 0.000 1.129 504 D CA -0.006 54.006 54.000 0.019 0.000 0.848 504 D CB 1.861 42.672 40.800 0.019 0.000 1.107 504 D HN 0.271 nan 8.370 nan 0.000 0.471 505 V N 5.015 124.938 119.914 0.014 0.000 2.655 505 V HA 0.113 4.233 4.120 0.000 0.000 0.300 505 V C -1.793 174.298 176.094 -0.004 0.000 1.044 505 V CA -1.010 61.292 62.300 0.003 0.000 1.095 505 V CB 0.400 32.226 31.823 0.005 0.000 0.952 505 V HN 0.463 nan 8.190 nan 0.000 0.485 506 P HA 0.162 nan 4.420 nan 0.000 0.275 506 P C 0.601 177.881 177.300 -0.033 0.000 1.227 506 P CA -0.288 62.800 63.100 -0.019 0.000 0.781 506 P CB 0.654 32.339 31.700 -0.026 0.000 0.906 507 E N 1.334 121.518 120.200 -0.026 0.000 2.418 507 E HA -0.128 4.222 4.350 0.000 0.000 0.197 507 E C 1.091 177.623 176.600 -0.113 0.000 1.026 507 E CA 0.980 57.358 56.400 -0.037 0.000 0.862 507 E CB 0.110 29.819 29.700 0.015 0.000 0.799 507 E HN 0.483 nan 8.360 nan 0.000 0.518 508 S N 0.203 115.845 115.700 -0.098 0.000 2.395 508 S HA -0.135 4.335 4.470 0.000 0.000 0.225 508 S C 1.975 176.481 174.600 -0.157 0.000 1.027 508 S CA 0.699 58.822 58.200 -0.130 0.000 0.965 508 S CB -0.184 62.969 63.200 -0.079 0.000 0.812 508 S HN 0.179 nan 8.310 nan 0.000 0.482 509 R N 1.375 121.804 120.500 -0.118 0.000 2.066 509 R HA 0.119 4.459 4.340 0.000 0.000 0.232 509 R C 2.180 178.395 176.300 -0.142 0.000 1.131 509 R CA 1.497 57.532 56.100 -0.107 0.000 0.955 509 R CB -0.578 29.679 30.300 -0.071 0.000 0.851 509 R HN 0.448 nan 8.270 nan 0.000 0.432 510 I N 0.804 121.284 120.570 -0.150 0.000 2.286 510 I HA -0.233 3.937 4.170 0.000 0.000 0.248 510 I C 2.431 178.332 176.117 -0.359 0.000 1.115 510 I CA 1.298 62.503 61.300 -0.160 0.000 1.392 510 I CB -0.302 37.658 38.000 -0.067 0.000 1.065 510 I HN 0.347 nan 8.210 nan 0.000 0.418 511 A N -0.004 122.395 122.820 -0.702 0.000 1.972 511 A HA -0.252 4.068 4.320 0.000 0.000 0.219 511 A C 2.275 179.568 177.584 -0.485 0.000 1.169 511 A CA 1.779 53.084 52.037 -1.220 0.000 0.635 511 A CB -0.561 17.709 19.000 -1.217 0.000 0.810 511 A HN 0.475 nan 8.150 nan 0.000 0.446 512 E N -0.209 119.814 120.200 -0.295 0.000 2.051 512 E HA -0.182 4.168 4.350 0.000 0.000 0.192 512 E C 1.895 178.422 176.600 -0.121 0.000 0.991 512 E CA 1.329 57.632 56.400 -0.162 0.000 0.799 512 E CB -0.209 29.417 29.700 -0.123 0.000 0.748 512 E HN 0.630 nan 8.360 nan 0.000 0.449 513 L N 0.378 121.530 121.223 -0.118 0.000 1.976 513 L HA -0.181 4.159 4.340 0.000 0.000 0.209 513 L C 2.652 179.496 176.870 -0.043 0.000 1.071 513 L CA 1.263 56.061 54.840 -0.071 0.000 0.746 513 L CB -0.633 41.395 42.059 -0.051 0.000 0.890 513 L HN 0.198 nan 8.230 nan 0.000 0.432 514 A N 0.107 122.927 122.820 -0.001 0.000 1.881 514 A HA -0.319 4.001 4.320 0.000 0.000 0.219 514 A C 2.378 180.008 177.584 0.076 0.000 1.215 514 A CA 2.358 54.483 52.037 0.147 0.000 0.648 514 A CB -0.806 18.546 19.000 0.588 0.000 0.832 514 A HN 0.338 nan 8.150 nan 0.000 0.455 515 R N -0.918 119.618 120.500 0.059 0.000 2.115 515 R HA -0.229 4.111 4.340 0.000 0.000 0.239 515 R C 2.560 178.845 176.300 -0.026 0.000 1.133 515 R CA 1.661 57.778 56.100 0.028 0.000 0.935 515 R CB -0.755 29.547 30.300 0.004 0.000 0.853 515 R HN 0.578 nan 8.270 nan 0.000 0.433 516 A N 1.389 124.181 122.820 -0.047 0.000 1.863 516 A HA -0.264 4.056 4.320 0.000 0.000 0.218 516 A C 2.172 179.702 177.584 -0.090 0.000 1.233 516 A CA 2.068 54.069 52.037 -0.060 0.000 0.655 516 A CB -0.980 17.985 19.000 -0.060 0.000 0.839 516 A HN 0.312 nan 8.150 nan 0.000 0.454 517 I N -0.471 120.024 120.570 -0.125 0.000 2.132 517 I HA -0.392 3.778 4.170 0.000 0.000 0.238 517 I C 2.391 178.332 176.117 -0.294 0.000 1.012 517 I CA 2.311 63.477 61.300 -0.224 0.000 1.288 517 I CB -0.538 37.282 38.000 -0.301 0.000 0.997 517 I HN 0.394 nan 8.210 nan 0.000 0.402 518 I N 0.112 120.509 120.570 -0.288 0.000 2.335 518 I HA -0.289 3.881 4.170 0.000 0.000 0.251 518 I C 2.364 178.428 176.117 -0.089 0.000 1.129 518 I CA 1.561 62.739 61.300 -0.202 0.000 1.402 518 I CB -0.407 37.570 38.000 -0.038 0.000 1.069 518 I HN 0.312 nan 8.210 nan 0.000 0.424 519 E N -0.267 119.891 120.200 -0.070 0.000 2.170 519 E HA -0.128 4.222 4.350 0.000 0.000 0.191 519 E C 2.148 178.722 176.600 -0.044 0.000 0.981 519 E CA 1.075 57.452 56.400 -0.038 0.000 0.830 519 E CB -0.072 29.612 29.700 -0.027 0.000 0.775 519 E HN 0.365 nan 8.360 nan 0.000 0.470 520 S N 0.775 116.435 115.700 -0.067 0.000 2.537 520 S HA -0.080 4.390 4.470 0.000 0.000 0.240 520 S C 1.510 176.081 174.600 -0.049 0.000 0.981 520 S CA 0.695 58.860 58.200 -0.059 0.000 0.948 520 S CB 0.011 63.166 63.200 -0.075 0.000 0.759 520 S HN 0.157 nan 8.310 nan 0.000 0.531 521 R N 0.259 120.729 120.500 -0.050 0.000 2.531 521 R HA 0.336 4.676 4.340 0.000 0.000 0.316 521 R C 0.322 176.623 176.300 0.002 0.000 0.955 521 R CA -0.137 55.951 56.100 -0.021 0.000 1.120 521 R CB 0.528 30.815 30.300 -0.022 0.000 1.361 521 R HN 0.200 nan 8.270 nan 0.000 0.534 522 S N 0.000 115.696 115.700 -0.006 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.203 58.200 0.004 0.000 1.107 522 S CB 0.000 63.200 63.200 0.000 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517