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 3h6i_1_V DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AXXXXXXXAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR SGADTFG 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 0.000 174.732 174.700 0.054 0.000 1.109 302 T CA 0.000 62.133 62.100 0.055 0.000 1.349 302 T CB 0.000 68.911 68.868 0.072 0.000 0.612 303 I N 3.011 123.616 120.570 0.058 0.000 2.545 303 I HA 0.738 4.908 4.170 0.000 0.000 0.292 303 I C 0.074 176.237 176.117 0.077 0.000 1.040 303 I CA -1.103 60.235 61.300 0.063 0.000 1.068 303 I CB 1.629 39.665 38.000 0.060 0.000 1.251 303 I HN 0.631 nan 8.210 nan 0.000 0.424 304 V N 1.930 121.896 119.914 0.085 0.000 2.914 304 V HA 1.059 5.179 4.120 0.000 0.000 0.314 304 V C -0.487 175.674 176.094 0.111 0.000 1.084 304 V CA -0.674 61.686 62.300 0.100 0.000 0.963 304 V CB 1.860 33.742 31.823 0.097 0.000 1.025 304 V HN 0.966 nan 8.190 nan 0.000 0.432 305 A N 4.016 126.912 122.820 0.127 0.000 2.486 305 A HA 0.988 5.308 4.320 0.000 0.000 0.300 305 A C -1.165 176.517 177.584 0.162 0.000 1.048 305 A CA -0.566 51.553 52.037 0.138 0.000 0.696 305 A CB 1.754 20.830 19.000 0.127 0.000 1.278 305 A HN 2.289 nan 8.150 nan 0.000 0.405 306 L N -1.259 120.077 121.223 0.189 0.000 2.505 306 L HA 0.733 5.073 4.340 0.000 0.000 0.259 306 L C -0.816 176.211 176.870 0.261 0.000 0.952 306 L CA -0.761 54.221 54.840 0.237 0.000 0.840 306 L CB 1.517 43.756 42.059 0.300 0.000 1.358 306 L HN 0.509 nan 8.230 nan 0.000 0.409 307 K N 1.910 122.463 120.400 0.254 0.000 2.174 307 K HA 0.626 4.946 4.320 0.000 0.000 0.275 307 K C -1.375 175.416 176.600 0.318 0.000 1.015 307 K CA -0.445 55.951 56.287 0.182 0.000 0.933 307 K CB 1.146 33.716 32.500 0.117 0.000 1.025 307 K HN 0.739 nan 8.250 nan 0.000 0.463 308 Y N -0.515 119.888 120.300 0.171 0.000 2.581 308 Y HA 0.501 5.051 4.550 -0.000 0.000 0.345 308 Y C -2.971 172.981 175.900 0.087 0.000 1.036 308 Y CA -3.782 54.383 58.100 0.108 0.000 1.042 308 Y CB 0.498 39.006 38.460 0.080 0.000 1.289 308 Y HN 0.397 nan 8.280 nan 0.000 0.471 309 P HA 0.223 nan 4.420 nan 0.000 0.260 309 P C 0.678 178.092 177.300 0.189 0.000 1.207 309 P CA 2.185 65.377 63.100 0.153 0.000 0.780 309 P CB 0.429 32.208 31.700 0.132 0.000 0.789 310 G N 2.226 111.062 108.800 0.060 0.000 2.238 310 G HA2 0.006 3.966 3.960 0.000 0.000 0.217 310 G HA3 0.006 3.966 3.960 0.000 0.000 0.217 310 G C 0.363 175.243 174.900 -0.033 0.000 0.996 310 G CA -0.189 44.970 45.100 0.098 0.000 0.632 310 G HN 0.913 nan 8.290 nan 0.000 0.503 311 G N -1.934 106.523 108.800 -0.572 0.000 2.474 311 G HA2 0.651 4.611 3.960 0.000 0.000 0.234 311 G HA3 0.651 4.611 3.960 0.000 0.000 0.234 311 G C -1.477 172.980 174.900 -0.738 0.000 1.204 311 G CA 0.554 45.312 45.100 -0.570 0.000 0.939 311 G HN 1.609 nan 8.290 nan 0.000 0.491 312 V N -1.018 118.666 119.914 -0.383 0.000 3.120 312 V HA 0.780 4.900 4.120 0.000 0.000 0.303 312 V C -1.402 174.830 176.094 0.230 0.000 1.238 312 V CA -0.454 61.824 62.300 -0.035 0.000 1.008 312 V CB 1.867 33.715 31.823 0.042 0.000 1.064 312 V HN 1.512 nan 8.190 nan 0.000 0.434 313 V N 7.098 127.183 119.914 0.284 0.000 2.789 313 V HA 0.788 4.909 4.120 0.000 0.000 0.311 313 V C -0.766 175.433 176.094 0.176 0.000 1.073 313 V CA -0.504 61.943 62.300 0.244 0.000 0.921 313 V CB 1.894 33.865 31.823 0.247 0.000 1.009 313 V HN 1.048 nan 8.190 nan 0.000 0.426 314 M N 6.270 125.954 119.600 0.139 0.000 2.327 314 M HA 0.886 5.366 4.480 0.000 0.000 0.298 314 M C -1.057 175.298 176.300 0.092 0.000 1.065 314 M CA -0.340 55.031 55.300 0.118 0.000 0.916 314 M CB 1.809 34.482 32.600 0.121 0.000 1.630 314 M HN 0.938 nan 8.290 nan 0.000 0.442 315 A N 2.960 125.830 122.820 0.084 0.000 2.498 315 A HA 0.984 5.304 4.320 0.000 0.000 0.298 315 A C -0.837 176.783 177.584 0.061 0.000 1.075 315 A CA -0.499 51.578 52.037 0.066 0.000 0.714 315 A CB 1.924 20.967 19.000 0.071 0.000 1.299 315 A HN 0.969 nan 8.150 nan 0.000 0.407 316 G N 0.830 109.658 108.800 0.046 0.000 2.667 316 G HA2 0.556 4.516 3.960 0.000 0.000 0.298 316 G HA3 0.556 4.516 3.960 0.000 0.000 0.298 316 G C -0.875 174.048 174.900 0.039 0.000 1.377 316 G CA -0.268 44.857 45.100 0.041 0.000 0.964 316 G HN 0.901 nan 8.290 nan 0.000 0.493 317 D N 0.011 120.434 120.400 0.039 0.000 2.380 317 D HA 0.157 4.797 4.640 0.000 0.000 0.254 317 D C 0.172 176.483 176.300 0.018 0.000 1.288 317 D CA -0.401 53.617 54.000 0.031 0.000 1.008 317 D CB 1.115 41.929 40.800 0.025 0.000 1.099 317 D HN 0.270 nan 8.370 nan 0.000 0.537 318 R N -0.698 119.806 120.500 0.007 0.000 2.565 318 R HA 0.181 4.521 4.340 0.000 0.000 0.347 318 R C 0.587 176.884 176.300 -0.004 0.000 1.010 318 R CA -0.459 55.641 56.100 -0.000 0.000 1.126 318 R CB -0.012 30.281 30.300 -0.011 0.000 1.331 318 R HN 0.457 nan 8.270 nan 0.000 0.552 319 R N 1.575 122.072 120.500 -0.004 0.000 2.500 319 R HA 0.340 4.680 4.340 0.000 0.000 0.277 319 R C -0.519 175.782 176.300 0.003 0.000 1.026 319 R CA -0.012 56.084 56.100 -0.007 0.000 1.058 319 R CB 0.968 31.260 30.300 -0.013 0.000 1.078 319 R HN 0.109 nan 8.270 nan 0.000 0.509 320 S N 0.616 116.317 115.700 0.001 0.000 2.546 320 S HA 0.554 5.024 4.470 0.000 0.000 0.274 320 S C -1.077 173.524 174.600 0.001 0.000 1.121 320 S CA -0.764 57.440 58.200 0.006 0.000 0.887 320 S CB 1.998 65.205 63.200 0.012 0.000 1.094 320 S HN 0.705 nan 8.310 nan 0.000 0.474 321 T N -0.015 114.540 114.554 0.002 0.000 2.900 321 T HA 0.608 4.958 4.350 0.000 0.000 0.295 321 T C -1.303 173.398 174.700 0.002 0.000 1.044 321 T CA -0.707 61.393 62.100 0.000 0.000 0.995 321 T CB 1.876 70.744 68.868 -0.001 0.000 1.072 321 T HN 0.549 nan 8.240 nan 0.000 0.473 322 Q N 1.501 121.301 119.800 0.001 0.000 2.413 322 Q HA 0.512 4.852 4.340 0.000 0.000 0.258 322 Q C 0.946 176.946 176.000 0.000 0.000 1.037 322 Q CA 0.834 56.638 55.803 0.001 0.000 0.764 322 Q CB 0.687 29.426 28.738 0.001 0.000 1.217 322 Q HN 1.321 nan 8.270 nan 0.000 0.490 323 G N 4.827 113.628 108.800 0.001 0.000 2.611 323 G HA2 -0.414 3.546 3.960 0.000 0.000 0.301 323 G HA3 -0.414 3.546 3.960 0.000 0.000 0.301 323 G C 0.862 175.762 174.900 -0.001 0.000 1.233 323 G CA 0.403 45.503 45.100 0.001 0.000 0.993 323 G HN 0.624 nan 8.290 nan 0.000 0.553 324 N N 0.498 119.197 118.700 -0.002 0.000 2.270 324 N HA 0.025 4.765 4.740 0.000 0.000 0.181 324 N C 1.482 176.988 175.510 -0.007 0.000 1.016 324 N CA 0.963 54.010 53.050 -0.005 0.000 0.870 324 N CB -0.248 38.236 38.487 -0.005 0.000 0.979 324 N HN 0.589 nan 8.380 nan 0.000 0.431 325 M N 0.969 120.565 119.600 -0.006 0.000 2.239 325 M HA 0.098 4.578 4.480 0.000 0.000 0.348 325 M C 0.056 176.352 176.300 -0.008 0.000 1.239 325 M CA 0.219 55.515 55.300 -0.007 0.000 1.114 325 M CB 0.835 33.432 32.600 -0.005 0.000 1.641 325 M HN -0.122 nan 8.290 nan 0.000 0.453 326 I N 2.367 122.930 120.570 -0.011 0.000 2.396 326 I HA 0.009 4.179 4.170 0.000 0.000 0.289 326 I C 1.045 177.157 176.117 -0.009 0.000 1.056 326 I CA 0.180 61.473 61.300 -0.012 0.000 1.365 326 I CB 0.958 38.947 38.000 -0.018 0.000 1.407 326 I HN 0.851 nan 8.210 nan 0.000 0.509 327 S N 3.357 119.054 115.700 -0.005 0.000 2.505 327 S HA 0.329 4.799 4.470 0.000 0.000 0.216 327 S C 0.633 175.232 174.600 -0.001 0.000 1.018 327 S CA -0.037 58.161 58.200 -0.002 0.000 0.911 327 S CB 0.573 63.774 63.200 0.001 0.000 0.818 327 S HN 0.678 nan 8.310 nan 0.000 0.497 328 G N 0.139 108.937 108.800 -0.002 0.000 2.682 328 G HA2 0.613 4.573 3.960 0.000 0.000 0.300 328 G HA3 0.613 4.573 3.960 0.000 0.000 0.300 328 G C -0.290 174.604 174.900 -0.009 0.000 1.391 328 G CA -0.905 44.194 45.100 -0.001 0.000 0.990 328 G HN 0.127 nan 8.290 nan 0.000 0.501 329 R N -0.252 120.240 120.500 -0.013 0.000 2.469 329 R HA 0.165 4.506 4.340 0.000 0.000 0.250 329 R C -0.170 176.114 176.300 -0.026 0.000 0.909 329 R CA 0.532 56.617 56.100 -0.026 0.000 1.050 329 R CB 0.946 31.224 30.300 -0.036 0.000 1.256 329 R HN 0.627 nan 8.270 nan 0.000 0.550 330 D N -0.273 120.121 120.400 -0.010 0.000 2.819 330 D HA 0.097 4.737 4.640 0.000 0.000 0.326 330 D C -0.376 175.931 176.300 0.012 0.000 1.408 330 D CA -0.364 53.633 54.000 -0.004 0.000 0.811 330 D CB 0.581 41.380 40.800 -0.002 0.000 1.148 330 D HN -0.255 nan 8.370 nan 0.000 0.457 331 V N 0.918 120.842 119.914 0.015 0.000 2.585 331 V HA 0.134 4.254 4.120 0.000 0.000 0.296 331 V C 0.743 176.852 176.094 0.025 0.000 1.035 331 V CA -0.074 62.245 62.300 0.032 0.000 1.084 331 V CB 0.447 32.290 31.823 0.033 0.000 0.953 331 V HN 0.225 nan 8.190 nan 0.000 0.483 332 R N 3.997 124.521 120.500 0.040 0.000 2.294 332 R HA 0.439 4.779 4.340 0.000 0.000 0.319 332 R C 0.368 176.663 176.300 -0.009 0.000 0.984 332 R CA -0.463 55.611 56.100 -0.043 0.000 0.861 332 R CB 1.351 31.579 30.300 -0.121 0.000 1.104 332 R HN 0.635 nan 8.270 nan 0.000 0.451 333 K N 1.042 121.406 120.400 -0.060 0.000 2.412 333 K HA 0.177 4.497 4.320 0.000 0.000 0.202 333 K C -0.276 176.336 176.600 0.021 0.000 1.102 333 K CA 0.118 56.434 56.287 0.048 0.000 1.027 333 K CB 1.305 33.833 32.500 0.047 0.000 0.931 333 K HN 0.196 nan 8.250 nan 0.000 0.557 334 V N 1.921 121.724 119.914 -0.185 0.000 2.409 334 V HA 0.364 4.484 4.120 0.000 0.000 0.291 334 V C -1.173 174.722 176.094 -0.331 0.000 1.020 334 V CA -0.798 61.434 62.300 -0.114 0.000 0.848 334 V CB 0.659 32.456 31.823 -0.043 0.000 0.990 334 V HN 0.056 nan 8.190 nan 0.000 0.430 335 Y N 3.480 123.842 120.300 0.103 0.000 2.442 335 Y HA 0.579 5.129 4.550 0.000 0.000 0.344 335 Y C 0.224 176.192 175.900 0.114 0.000 0.976 335 Y CA -0.803 57.358 58.100 0.101 0.000 1.040 335 Y CB 1.924 40.448 38.460 0.107 0.000 1.228 335 Y HN 0.472 nan 8.280 nan 0.000 0.451 336 I N 2.520 123.231 120.570 0.234 0.000 2.556 336 I HA 0.016 4.186 4.170 0.000 0.000 0.284 336 I C 0.933 177.158 176.117 0.180 0.000 1.114 336 I CA 0.555 61.956 61.300 0.168 0.000 1.418 336 I CB 1.030 39.090 38.000 0.101 0.000 1.394 336 I HN 0.868 nan 8.210 nan 0.000 0.552 337 T N -0.151 114.505 114.554 0.170 0.000 2.971 337 T HA 0.179 4.529 4.350 0.000 0.000 0.252 337 T C 0.009 174.728 174.700 0.032 0.000 1.022 337 T CA -0.121 62.057 62.100 0.130 0.000 0.980 337 T CB 0.103 69.121 68.868 0.250 0.000 1.044 337 T HN 0.744 nan 8.240 nan 0.000 0.501 338 D N -0.430 119.999 120.400 0.048 0.000 2.792 338 D HA 0.155 4.796 4.640 0.000 0.000 0.335 338 D C -0.588 175.709 176.300 -0.004 0.000 1.353 338 D CA -0.514 53.496 54.000 0.018 0.000 0.839 338 D CB 0.243 41.050 40.800 0.012 0.000 1.396 338 D HN -0.235 nan 8.370 nan 0.000 0.479 339 D N -1.103 119.263 120.400 -0.056 0.000 2.221 339 D HA -0.082 4.558 4.640 0.000 0.000 0.204 339 D C 0.359 176.339 176.300 -0.533 0.000 0.982 339 D CA 1.414 55.241 54.000 -0.289 0.000 0.857 339 D CB -0.048 40.553 40.800 -0.331 0.000 0.934 339 D HN 0.388 nan 8.370 nan 0.000 0.475 340 Y N -0.938 119.420 120.300 0.095 0.000 2.675 340 Y HA 0.178 4.728 4.550 0.000 0.000 0.248 340 Y C 0.366 176.380 175.900 0.189 0.000 1.161 340 Y CA -0.369 57.812 58.100 0.135 0.000 1.203 340 Y CB 0.845 39.400 38.460 0.157 0.000 1.262 340 Y HN -0.192 nan 8.280 nan 0.000 0.544 341 T N -1.705 113.000 114.554 0.253 0.000 2.883 341 T HA 0.916 5.266 4.350 0.000 0.000 0.301 341 T C -0.767 174.078 174.700 0.241 0.000 1.158 341 T CA -0.843 61.434 62.100 0.295 0.000 1.007 341 T CB 2.257 71.343 68.868 0.364 0.000 1.186 341 T HN 0.054 nan 8.240 nan 0.000 0.499 342 A N 1.318 124.296 122.820 0.264 0.000 2.539 342 A HA 0.944 5.264 4.320 0.000 0.000 0.296 342 A C -0.144 177.599 177.584 0.265 0.000 1.073 342 A CA -0.784 51.397 52.037 0.240 0.000 0.700 342 A CB 1.631 20.738 19.000 0.178 0.000 1.296 342 A HN 1.576 nan 8.150 nan 0.000 0.405 343 T N -1.130 113.587 114.554 0.272 0.000 2.876 343 T HA 0.804 5.154 4.350 0.000 0.000 0.289 343 T C -0.108 174.719 174.700 0.212 0.000 1.014 343 T CA -0.150 62.098 62.100 0.247 0.000 0.986 343 T CB 1.826 70.874 68.868 0.299 0.000 1.021 343 T HN 1.746 nan 8.240 nan 0.000 0.458 344 G N 1.751 110.638 108.800 0.145 0.000 2.617 344 G HA2 0.684 4.644 3.960 0.000 0.000 0.306 344 G HA3 0.684 4.644 3.960 0.000 0.000 0.306 344 G C -1.183 173.745 174.900 0.046 0.000 1.360 344 G CA -0.909 44.256 45.100 0.108 0.000 0.983 344 G HN 0.894 nan 8.290 nan 0.000 0.496 345 I N 1.420 122.010 120.570 0.033 0.000 2.498 345 I HA 0.416 4.586 4.170 0.000 0.000 0.290 345 I C 0.424 176.537 176.117 -0.005 0.000 1.032 345 I CA -1.124 60.151 61.300 -0.042 0.000 1.073 345 I CB 2.447 40.381 38.000 -0.111 0.000 1.251 345 I HN 0.579 nan 8.210 nan 0.000 0.426 346 A N 5.193 128.004 122.820 -0.016 0.000 3.091 346 A HA 0.681 5.001 4.320 0.000 0.000 0.264 346 A C 0.403 177.984 177.584 -0.005 0.000 1.673 346 A CA -0.026 52.013 52.037 0.003 0.000 1.362 346 A CB -0.708 18.298 19.000 0.010 0.000 1.137 346 A HN 0.948 nan 8.150 nan 0.000 0.617 347 G N -0.426 108.375 108.800 0.001 0.000 2.911 347 G HA2 0.588 4.548 3.960 0.000 0.000 0.299 347 G HA3 0.588 4.548 3.960 0.000 0.000 0.299 347 G C 0.051 174.963 174.900 0.020 0.000 1.283 347 G CA 0.221 45.322 45.100 0.001 0.000 0.805 347 G HN 0.690 nan 8.290 nan 0.000 0.548 348 T N -1.663 112.904 114.554 0.021 0.000 2.802 348 T HA 0.431 4.781 4.350 0.000 0.000 0.305 348 T C 1.832 176.565 174.700 0.054 0.000 1.053 348 T CA 0.817 62.936 62.100 0.032 0.000 1.058 348 T CB 1.179 70.062 68.868 0.025 0.000 0.988 348 T HN 1.359 nan 8.240 nan 0.000 0.539 349 A N 1.398 124.255 122.820 0.062 0.000 1.940 349 A HA 0.110 4.430 4.320 0.000 0.000 0.219 349 A C 2.655 180.293 177.584 0.091 0.000 1.176 349 A CA 1.979 54.072 52.037 0.094 0.000 0.631 349 A CB -1.540 17.508 19.000 0.081 0.000 0.814 349 A HN 1.240 nan 8.150 nan 0.000 0.446 350 A N -0.750 122.103 122.820 0.056 0.000 1.873 350 A HA 0.043 4.363 4.320 0.000 0.000 0.215 350 A C 2.227 179.837 177.584 0.044 0.000 1.186 350 A CA 1.654 53.714 52.037 0.039 0.000 0.616 350 A CB -0.932 18.085 19.000 0.028 0.000 0.823 350 A HN 0.383 nan 8.150 nan 0.000 0.442 351 V N -0.065 119.878 119.914 0.048 0.000 2.343 351 V HA -0.248 3.872 4.120 0.000 0.000 0.247 351 V C 3.037 179.182 176.094 0.085 0.000 1.051 351 V CA 1.974 64.306 62.300 0.055 0.000 1.036 351 V CB -1.127 30.708 31.823 0.020 0.000 0.654 351 V HN 0.615 nan 8.190 nan 0.000 0.451 352 A N -0.777 122.101 122.820 0.096 0.000 1.898 352 A HA -0.150 4.170 4.320 0.000 0.000 0.216 352 A C 2.433 180.098 177.584 0.135 0.000 1.181 352 A CA 1.974 54.108 52.037 0.162 0.000 0.620 352 A CB -0.643 18.493 19.000 0.226 0.000 0.819 352 A HN 0.325 nan 8.150 nan 0.000 0.442 353 V N -0.176 119.743 119.914 0.009 0.000 2.379 353 V HA -0.124 3.996 4.120 0.000 0.000 0.245 353 V C 2.376 178.355 176.094 -0.192 0.000 1.044 353 V CA 2.246 64.339 62.300 -0.345 0.000 1.036 353 V CB -0.478 31.167 31.823 -0.295 0.000 0.664 353 V HN 0.524 nan 8.190 nan 0.000 0.453 354 E N -0.405 119.770 120.200 -0.042 0.000 2.110 354 E HA -0.210 4.140 4.350 0.000 0.000 0.193 354 E C 1.931 178.545 176.600 0.023 0.000 0.988 354 E CA 1.616 58.009 56.400 -0.012 0.000 0.804 354 E CB -0.415 29.296 29.700 0.017 0.000 0.745 354 E HN 0.710 nan 8.360 nan 0.000 0.458 355 F N 1.274 121.191 119.950 -0.055 0.000 2.113 355 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 355 F C 2.280 178.083 175.800 0.004 0.000 1.103 355 F CA 1.444 59.424 58.000 -0.034 0.000 1.248 355 F CB -0.188 38.786 39.000 -0.043 0.000 0.999 355 F HN -0.005 nan 8.300 nan 0.000 0.475 356 A N 0.376 123.311 122.820 0.191 0.000 1.902 356 A HA -0.231 4.089 4.320 0.000 0.000 0.217 356 A C 2.294 179.889 177.584 0.018 0.000 1.181 356 A CA 1.846 53.972 52.037 0.148 0.000 0.623 356 A CB -0.880 18.173 19.000 0.088 0.000 0.818 356 A HN 0.461 nan 8.150 nan 0.000 0.443 357 R N -0.994 119.458 120.500 -0.081 0.000 2.073 357 R HA -0.135 4.205 4.340 0.000 0.000 0.234 357 R C 2.039 178.290 176.300 -0.082 0.000 1.134 357 R CA 1.757 57.804 56.100 -0.089 0.000 0.952 357 R CB -0.423 29.814 30.300 -0.105 0.000 0.850 357 R HN 0.415 nan 8.270 nan 0.000 0.433 358 L N -0.007 121.148 121.223 -0.112 0.000 2.093 358 L HA -0.160 4.180 4.340 0.000 0.000 0.208 358 L C 1.966 178.764 176.870 -0.120 0.000 1.085 358 L CA 1.684 56.440 54.840 -0.140 0.000 0.755 358 L CB -0.791 41.151 42.059 -0.195 0.000 0.904 358 L HN 0.248 nan 8.230 nan 0.000 0.435 359 Y N 0.044 120.165 120.300 -0.299 0.000 2.200 359 Y HA -0.103 4.447 4.550 -0.000 0.000 0.290 359 Y C 2.376 178.213 175.900 -0.105 0.000 1.137 359 Y CA 1.290 59.246 58.100 -0.241 0.000 1.163 359 Y CB -0.638 37.663 38.460 -0.264 0.000 0.988 359 Y HN 0.225 nan 8.280 nan 0.000 0.518 360 A N -0.797 121.947 122.820 -0.126 0.000 1.933 360 A HA -0.133 4.187 4.320 0.000 0.000 0.218 360 A C 2.378 179.886 177.584 -0.127 0.000 1.175 360 A CA 1.910 53.858 52.037 -0.149 0.000 0.628 360 A CB -1.275 17.698 19.000 -0.044 0.000 0.814 360 A HN 0.301 nan 8.150 nan 0.000 0.444 361 V N -0.077 119.780 119.914 -0.096 0.000 2.343 361 V HA -0.261 3.859 4.120 0.000 0.000 0.247 361 V C 2.528 178.589 176.094 -0.055 0.000 1.051 361 V CA 2.407 64.668 62.300 -0.065 0.000 1.036 361 V CB -0.614 31.164 31.823 -0.076 0.000 0.654 361 V HN 0.810 nan 8.190 nan 0.000 0.451 362 E N 0.052 120.188 120.200 -0.106 0.000 2.106 362 E HA -0.162 4.188 4.350 0.000 0.000 0.192 362 E C 2.150 178.729 176.600 -0.035 0.000 0.984 362 E CA 1.112 57.471 56.400 -0.067 0.000 0.806 362 E CB -0.144 29.507 29.700 -0.081 0.000 0.750 362 E HN 0.572 nan 8.360 nan 0.000 0.458 363 L N 0.407 121.520 121.223 -0.184 0.000 2.093 363 L HA -0.111 4.229 4.340 0.000 0.000 0.208 363 L C 2.606 179.480 176.870 0.007 0.000 1.085 363 L CA 1.440 56.189 54.840 -0.151 0.000 0.755 363 L CB -0.325 41.551 42.059 -0.306 0.000 0.904 363 L HN 0.245 nan 8.230 nan 0.000 0.435 364 E N -0.820 119.384 120.200 0.007 0.000 2.216 364 E HA -0.230 4.120 4.350 0.000 0.000 0.192 364 E C 2.036 178.687 176.600 0.085 0.000 0.988 364 E CA 0.478 56.904 56.400 0.043 0.000 0.834 364 E CB 0.167 29.879 29.700 0.019 0.000 0.772 364 E HN 0.454 nan 8.360 nan 0.000 0.479 365 H N -0.950 118.124 119.070 0.006 0.000 2.357 365 H HA -0.164 4.392 4.556 0.000 0.000 0.301 365 H C 1.754 177.101 175.328 0.032 0.000 1.082 365 H CA 2.074 58.127 56.048 0.008 0.000 1.342 365 H CB -0.237 29.527 29.762 0.003 0.000 1.389 365 H HN 0.251 nan 8.280 nan 0.000 0.511 366 Y N 1.160 121.473 120.300 0.021 0.000 2.145 366 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 366 Y C 2.687 178.550 175.900 -0.061 0.000 1.145 366 Y CA 2.085 60.161 58.100 -0.039 0.000 1.148 366 Y CB -0.196 38.260 38.460 -0.006 0.000 0.981 366 Y HN 0.381 nan 8.280 nan 0.000 0.507 367 E N 0.246 120.533 120.200 0.144 0.000 2.118 367 E HA -0.257 4.093 4.350 0.000 0.000 0.195 367 E C 1.961 178.526 176.600 -0.057 0.000 0.992 367 E CA 1.591 58.032 56.400 0.069 0.000 0.804 367 E CB -0.061 29.699 29.700 0.100 0.000 0.741 367 E HN 0.515 nan 8.360 nan 0.000 0.458 368 K N -0.064 120.285 120.400 -0.085 0.000 2.155 368 K HA -0.049 4.271 4.320 0.000 0.000 0.203 368 K C 2.257 178.750 176.600 -0.178 0.000 1.052 368 K CA 0.672 56.892 56.287 -0.111 0.000 0.948 368 K CB 0.063 32.507 32.500 -0.094 0.000 0.728 368 K HN 0.205 nan 8.250 nan 0.000 0.448 369 L N 0.800 121.856 121.223 -0.279 0.000 2.068 369 L HA -0.110 4.230 4.340 0.000 0.000 0.204 369 L C 1.843 178.532 176.870 -0.301 0.000 1.076 369 L CA 0.996 55.649 54.840 -0.313 0.000 0.753 369 L CB -0.021 41.792 42.059 -0.411 0.000 0.910 369 L HN 0.106 nan 8.230 nan 0.000 0.439 370 E N -0.561 119.391 120.200 -0.414 0.000 2.472 370 E HA 0.100 4.451 4.350 0.000 0.000 0.196 370 E C 1.556 178.040 176.600 -0.193 0.000 1.033 370 E CA 0.772 56.948 56.400 -0.373 0.000 0.886 370 E CB 0.663 29.951 29.700 -0.687 0.000 0.944 370 E HN 0.446 nan 8.360 nan 0.000 0.492 371 G N 0.936 109.652 108.800 -0.141 0.000 2.234 371 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 371 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 371 G C 0.262 175.161 174.900 -0.002 0.000 0.987 371 G CA 0.555 45.620 45.100 -0.058 0.000 0.625 371 G HN 0.288 nan 8.290 nan 0.000 0.532 372 V N 0.985 120.915 119.914 0.027 0.000 2.925 372 V HA 0.758 4.878 4.120 0.000 0.000 0.311 372 V C -2.335 173.889 176.094 0.217 0.000 1.104 372 V CA -1.870 60.495 62.300 0.109 0.000 0.954 372 V CB 2.444 34.326 31.823 0.099 0.000 1.022 372 V HN 0.038 nan 8.190 nan 0.000 0.427 373 P HA 0.321 nan 4.420 nan 0.000 0.274 373 P C -0.528 176.882 177.300 0.183 0.000 1.237 373 P CA -0.178 63.056 63.100 0.223 0.000 0.793 373 P CB 0.481 32.288 31.700 0.178 0.000 0.977 374 L N 0.721 121.927 121.223 -0.030 0.000 2.482 374 L HA 0.100 4.440 4.340 0.000 0.000 0.273 374 L C 1.470 178.306 176.870 -0.058 0.000 1.228 374 L CA 0.174 54.844 54.840 -0.283 0.000 0.827 374 L CB -0.146 41.629 42.059 -0.474 0.000 1.099 374 L HN 0.504 nan 8.230 nan 0.000 0.494 375 T N -1.566 112.956 114.554 -0.054 0.000 2.726 375 T HA -0.005 4.345 4.350 0.000 0.000 0.294 375 T C 0.891 175.608 174.700 0.030 0.000 1.013 375 T CA -0.172 61.959 62.100 0.052 0.000 0.996 375 T CB 0.333 69.216 68.868 0.024 0.000 1.016 375 T HN 0.425 nan 8.240 nan 0.000 0.529 376 F N 1.260 121.206 119.950 -0.007 0.000 2.134 376 F HA 0.076 4.603 4.527 0.000 0.000 0.299 376 F C 2.643 178.398 175.800 -0.075 0.000 1.097 376 F CA 1.540 59.523 58.000 -0.027 0.000 1.264 376 F CB -1.080 37.901 39.000 -0.031 0.000 1.001 376 F HN 0.737 nan 8.300 nan 0.000 0.479 377 A N 0.080 122.814 122.820 -0.143 0.000 1.933 377 A HA -0.070 4.250 4.320 0.000 0.000 0.218 377 A C 2.503 179.896 177.584 -0.319 0.000 1.175 377 A CA 1.675 53.563 52.037 -0.248 0.000 0.628 377 A CB -1.771 17.167 19.000 -0.104 0.000 0.814 377 A HN 0.487 nan 8.150 nan 0.000 0.444 378 G N -0.355 108.299 108.800 -0.243 0.000 2.408 378 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 378 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 378 G C 1.657 176.389 174.900 -0.279 0.000 1.150 378 G CA 1.041 45.988 45.100 -0.255 0.000 0.776 378 G HN 0.591 nan 8.290 nan 0.000 0.542 379 K N -0.141 120.073 120.400 -0.310 0.000 2.097 379 K HA 0.104 4.425 4.320 0.000 0.000 0.205 379 K C 2.357 178.836 176.600 -0.202 0.000 1.050 379 K CA 0.688 56.843 56.287 -0.221 0.000 0.938 379 K CB -0.154 32.209 32.500 -0.229 0.000 0.718 379 K HN 0.330 nan 8.250 nan 0.000 0.442 380 I N 1.274 121.562 120.570 -0.470 0.000 2.252 380 I HA -0.246 3.924 4.170 0.000 0.000 0.245 380 I C 2.211 178.105 176.117 -0.371 0.000 1.102 380 I CA 0.857 61.878 61.300 -0.466 0.000 1.385 380 I CB -0.297 37.242 38.000 -0.768 0.000 1.064 380 I HN 0.175 nan 8.210 nan 0.000 0.414 381 N N 1.159 119.631 118.700 -0.381 0.000 2.120 381 N HA -0.175 4.565 4.740 0.000 0.000 0.188 381 N C 1.981 177.429 175.510 -0.103 0.000 1.024 381 N CA 1.421 54.320 53.050 -0.252 0.000 0.852 381 N CB 0.006 38.368 38.487 -0.208 0.000 1.003 381 N HN 0.073 nan 8.380 nan 0.000 0.424 382 R N -0.060 120.398 120.500 -0.070 0.000 2.096 382 R HA -0.080 4.260 4.340 0.000 0.000 0.235 382 R C 1.946 178.278 176.300 0.053 0.000 1.127 382 R CA 0.589 56.698 56.100 0.016 0.000 0.968 382 R CB -1.000 29.326 30.300 0.043 0.000 0.861 382 R HN 0.317 nan 8.270 nan 0.000 0.440 383 L N 0.813 122.059 121.223 0.038 0.000 2.056 383 L HA -0.020 4.320 4.340 0.000 0.000 0.207 383 L C 2.261 179.084 176.870 -0.078 0.000 1.078 383 L CA 1.876 56.621 54.840 -0.158 0.000 0.749 383 L CB -0.768 41.117 42.059 -0.290 0.000 0.901 383 L HN 0.115 nan 8.230 nan 0.000 0.433 384 A N -0.328 122.554 122.820 0.104 0.000 1.902 384 A HA -0.201 4.119 4.320 0.000 0.000 0.217 384 A C 2.282 179.931 177.584 0.107 0.000 1.181 384 A CA 2.140 54.330 52.037 0.254 0.000 0.623 384 A CB -0.892 18.315 19.000 0.345 0.000 0.818 384 A HN 0.498 nan 8.150 nan 0.000 0.443 385 I N -1.062 119.540 120.570 0.054 0.000 2.286 385 I HA -0.272 3.898 4.170 0.000 0.000 0.248 385 I C 2.701 178.822 176.117 0.006 0.000 1.115 385 I CA 1.760 63.081 61.300 0.034 0.000 1.392 385 I CB -0.181 37.831 38.000 0.020 0.000 1.065 385 I HN 0.464 nan 8.210 nan 0.000 0.418 386 M N 0.098 119.680 119.600 -0.029 0.000 2.175 386 M HA -0.149 4.331 4.480 0.000 0.000 0.264 386 M C 2.163 178.460 176.300 -0.005 0.000 1.063 386 M CA 1.550 56.812 55.300 -0.064 0.000 1.119 386 M CB 0.143 32.636 32.600 -0.179 0.000 1.377 386 M HN 0.028 nan 8.290 nan 0.000 0.415 387 V N 0.420 120.316 119.914 -0.030 0.000 2.379 387 V HA -0.206 3.914 4.120 0.000 0.000 0.245 387 V C 2.268 178.354 176.094 -0.014 0.000 1.044 387 V CA 1.705 63.968 62.300 -0.063 0.000 1.036 387 V CB -0.750 30.833 31.823 -0.399 0.000 0.664 387 V HN 0.478 nan 8.190 nan 0.000 0.453 388 R N 0.193 120.705 120.500 0.020 0.000 2.115 388 R HA -0.064 4.276 4.340 0.000 0.000 0.230 388 R C 2.338 178.656 176.300 0.030 0.000 1.111 388 R CA 1.262 57.388 56.100 0.045 0.000 0.976 388 R CB -0.593 29.752 30.300 0.075 0.000 0.870 388 R HN 0.581 nan 8.270 nan 0.000 0.445 389 G N 0.097 108.910 108.800 0.022 0.000 2.572 389 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 389 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 389 G C 1.039 175.949 174.900 0.016 0.000 1.133 389 G CA 0.320 45.429 45.100 0.015 0.000 0.791 389 G HN 0.250 nan 8.290 nan 0.000 0.538 390 N N -0.235 118.480 118.700 0.025 0.000 2.405 390 N HA 0.163 4.903 4.740 0.000 0.000 0.175 390 N C 1.696 177.218 175.510 0.019 0.000 1.051 390 N CA 0.073 53.142 53.050 0.032 0.000 0.899 390 N CB 0.083 38.613 38.487 0.071 0.000 1.000 390 N HN 0.179 nan 8.380 nan 0.000 0.451 391 L N -0.114 121.118 121.223 0.014 0.000 2.645 391 L HA 0.329 4.669 4.340 0.000 0.000 0.235 391 L C 0.523 177.400 176.870 0.012 0.000 1.150 391 L CA -0.298 54.548 54.840 0.010 0.000 0.911 391 L CB -0.321 41.745 42.059 0.011 0.000 1.077 391 L HN 0.096 nan 8.230 nan 0.000 0.438 401 L N 1.927 123.064 121.223 -0.144 0.000 2.275 401 L HA 0.521 4.861 4.340 0.000 0.000 0.288 401 L C -2.127 174.647 176.870 -0.160 0.000 1.046 401 L CA -1.673 53.082 54.840 -0.142 0.000 0.805 401 L CB 1.338 43.397 42.059 0.001 0.000 1.193 401 L HN 0.533 nan 8.230 nan 0.000 0.426 402 P HA 0.269 nan 4.420 nan 0.000 0.279 402 P C -1.257 176.113 177.300 0.117 0.000 1.252 402 P CA -0.635 62.357 63.100 -0.180 0.000 0.811 402 P CB 2.139 33.581 31.700 -0.432 0.000 1.035 403 L N 2.306 123.591 121.223 0.105 0.000 2.333 403 L HA 0.489 4.829 4.340 0.000 0.000 0.280 403 L C -0.957 176.020 176.870 0.179 0.000 1.004 403 L CA -0.880 54.056 54.840 0.160 0.000 0.820 403 L CB 1.075 43.203 42.059 0.115 0.000 1.247 403 L HN 0.222 nan 8.230 nan 0.000 0.416 404 L N 5.131 126.488 121.223 0.223 0.000 2.317 404 L HA 0.934 5.274 4.340 0.000 0.000 0.281 404 L C -0.681 176.337 176.870 0.247 0.000 1.024 404 L CA -0.035 54.951 54.840 0.245 0.000 0.810 404 L CB 1.596 43.817 42.059 0.271 0.000 1.240 404 L HN 0.759 nan 8.230 nan 0.000 0.427 405 A N 3.198 126.170 122.820 0.253 0.000 2.356 405 A HA 0.938 5.258 4.320 0.000 0.000 0.310 405 A C -0.366 177.379 177.584 0.269 0.000 1.075 405 A CA 0.157 52.327 52.037 0.223 0.000 0.746 405 A CB 1.318 20.425 19.000 0.178 0.000 1.221 405 A HN 1.017 nan 8.150 nan 0.000 0.443 406 G N -0.504 108.428 108.800 0.219 0.000 2.687 406 G HA2 0.556 4.516 3.960 0.000 0.000 0.291 406 G HA3 0.556 4.516 3.960 0.000 0.000 0.291 406 G C -2.138 172.795 174.900 0.055 0.000 1.420 406 G CA -0.444 44.796 45.100 0.233 0.000 0.796 406 G HN 1.008 nan 8.290 nan 0.000 0.485 407 Y N 0.673 120.939 120.300 -0.057 0.000 2.346 407 Y HA 0.504 5.054 4.550 -0.000 0.000 0.332 407 Y C -1.150 174.589 175.900 -0.269 0.000 0.985 407 Y CA -0.944 57.070 58.100 -0.143 0.000 1.112 407 Y CB 2.287 40.781 38.460 0.057 0.000 1.170 407 Y HN 0.464 nan 8.280 nan 0.000 0.447 408 D N 5.812 125.759 120.400 -0.754 0.000 2.393 408 D HA 0.053 4.693 4.640 0.000 0.000 0.232 408 D C 0.792 176.749 176.300 -0.571 0.000 1.192 408 D CA 0.142 53.814 54.000 -0.547 0.000 0.882 408 D CB 0.797 41.310 40.800 -0.477 0.000 1.038 408 D HN 0.762 nan 8.370 nan 0.000 0.499 409 I N 3.597 123.851 120.570 -0.527 0.000 2.700 409 I HA -0.180 3.990 4.170 0.000 0.000 0.261 409 I C 1.046 176.880 176.117 -0.471 0.000 1.219 409 I CA 1.461 62.447 61.300 -0.524 0.000 1.463 409 I CB -0.141 37.379 38.000 -0.800 0.000 1.092 409 I HN 0.469 nan 8.210 nan 0.000 0.452 410 H N -0.332 118.648 119.070 -0.150 0.000 2.622 410 H HA 0.492 5.048 4.556 0.000 0.000 0.269 410 H C 1.102 176.371 175.328 -0.099 0.000 0.977 410 H CA 0.159 56.151 56.048 -0.093 0.000 1.179 410 H CB 0.016 29.745 29.762 -0.055 0.000 1.458 410 H HN 0.297 nan 8.280 nan 0.000 0.531 411 A N 0.960 123.726 122.820 -0.090 0.000 2.445 411 A HA 0.121 4.441 4.320 0.000 0.000 0.242 411 A C 1.586 179.123 177.584 -0.078 0.000 1.075 411 A CA 0.268 52.241 52.037 -0.107 0.000 0.777 411 A CB 0.259 19.129 19.000 -0.217 0.000 1.013 411 A HN 0.498 nan 8.150 nan 0.000 0.493 412 S N 0.507 116.177 115.700 -0.050 0.000 2.406 412 S HA -0.066 4.404 4.470 0.000 0.000 0.228 412 S C 0.489 175.069 174.600 -0.034 0.000 1.020 412 S CA 1.108 59.290 58.200 -0.030 0.000 0.965 412 S CB -0.150 63.040 63.200 -0.016 0.000 0.798 412 S HN 0.759 nan 8.310 nan 0.000 0.488 413 D N 2.494 122.862 120.400 -0.052 0.000 2.454 413 D HA 0.415 5.055 4.640 0.000 0.000 0.225 413 D C -2.128 174.133 176.300 -0.066 0.000 1.081 413 D CA -2.635 51.340 54.000 -0.042 0.000 0.864 413 D CB 1.586 42.365 40.800 -0.036 0.000 1.040 413 D HN -0.014 nan 8.370 nan 0.000 0.517 414 P HA -0.121 nan 4.420 nan 0.000 0.219 414 P C 1.245 178.571 177.300 0.042 0.000 1.146 414 P CA 0.749 63.856 63.100 0.011 0.000 0.808 414 P CB 0.394 32.145 31.700 0.085 0.000 0.779 415 Q N -0.472 119.341 119.800 0.022 0.000 2.224 415 Q HA -0.042 4.299 4.340 0.000 0.000 0.203 415 Q C 1.620 177.616 176.000 -0.007 0.000 0.970 415 Q CA 1.687 57.509 55.803 0.032 0.000 0.865 415 Q CB -0.570 28.187 28.738 0.032 0.000 0.922 415 Q HN 0.367 nan 8.270 nan 0.000 0.445 416 S N -1.821 113.846 115.700 -0.055 0.000 2.663 416 S HA 0.435 4.906 4.470 0.000 0.000 0.243 416 S C 1.237 175.725 174.600 -0.187 0.000 1.009 416 S CA 0.151 58.300 58.200 -0.085 0.000 0.988 416 S CB 0.689 63.857 63.200 -0.053 0.000 0.896 416 S HN 0.201 nan 8.310 nan 0.000 0.502 417 A N 1.185 123.816 122.820 -0.315 0.000 2.235 417 A HA 0.520 4.840 4.320 0.000 0.000 0.208 417 A C 1.274 178.445 177.584 -0.689 0.000 1.172 417 A CA 0.259 51.935 52.037 -0.602 0.000 0.786 417 A CB -0.907 17.522 19.000 -0.951 0.000 0.804 417 A HN 0.667 nan 8.150 nan 0.000 0.479 418 G N 0.011 108.591 108.800 -0.367 0.000 2.442 418 G HA2 0.478 4.438 3.960 0.000 0.000 0.249 418 G HA3 0.478 4.438 3.960 0.000 0.000 0.249 418 G C -0.134 174.625 174.900 -0.235 0.000 1.263 418 G CA -0.464 44.514 45.100 -0.205 0.000 0.846 418 G HN 0.272 nan 8.290 nan 0.000 0.555 419 R N 1.026 121.390 120.500 -0.225 0.000 2.686 419 R HA 0.468 4.808 4.340 0.000 0.000 0.283 419 R C -1.096 175.203 176.300 -0.002 0.000 0.978 419 R CA -0.737 55.244 56.100 -0.199 0.000 0.897 419 R CB 2.283 32.238 30.300 -0.575 0.000 1.192 419 R HN 0.466 nan 8.270 nan 0.000 0.457 420 I N 1.993 122.596 120.570 0.054 0.000 2.466 420 I HA 0.390 4.560 4.170 0.000 0.000 0.289 420 I C -0.597 175.595 176.117 0.124 0.000 1.026 420 I CA -1.018 60.343 61.300 0.101 0.000 1.078 420 I CB 2.392 40.428 38.000 0.059 0.000 1.249 420 I HN 0.089 nan 8.210 nan 0.000 0.429 421 V N 4.890 124.899 119.914 0.158 0.000 2.531 421 V HA 0.530 4.650 4.120 0.000 0.000 0.301 421 V C -0.070 176.055 176.094 0.052 0.000 1.034 421 V CA -0.471 61.893 62.300 0.106 0.000 0.865 421 V CB 1.911 33.810 31.823 0.127 0.000 0.995 421 V HN 0.862 nan 8.190 nan 0.000 0.424 422 S N 3.777 119.441 115.700 -0.060 0.000 2.689 422 S HA 0.889 5.359 4.470 0.000 0.000 0.306 422 S C -1.127 173.308 174.600 -0.274 0.000 1.104 422 S CA -0.667 57.518 58.200 -0.024 0.000 0.973 422 S CB 1.973 65.176 63.200 0.005 0.000 1.121 422 S HN 0.307 nan 8.310 nan 0.000 0.523 423 F N 1.044 121.018 119.950 0.040 0.000 2.529 423 F HA 0.420 4.948 4.527 0.000 0.000 0.320 423 F C 0.005 175.806 175.800 0.001 0.000 1.118 423 F CA -0.743 57.279 58.000 0.037 0.000 0.915 423 F CB 1.766 40.781 39.000 0.025 0.000 1.161 423 F HN 0.762 nan 8.300 nan 0.000 0.445 424 D N 1.328 121.812 120.400 0.141 0.000 2.423 424 D HA 0.432 5.072 4.640 0.000 0.000 0.255 424 D C 1.103 177.452 176.300 0.081 0.000 1.174 424 D CA -0.406 53.634 54.000 0.068 0.000 1.008 424 D CB 0.685 41.488 40.800 0.005 0.000 1.101 424 D HN 0.533 nan 8.370 nan 0.000 0.516 425 A N 0.337 123.181 122.820 0.039 0.000 1.958 425 A HA -0.087 4.233 4.320 0.000 0.000 0.221 425 A C 2.087 179.691 177.584 0.034 0.000 1.178 425 A CA 2.320 54.374 52.037 0.028 0.000 0.642 425 A CB -1.358 17.648 19.000 0.010 0.000 0.816 425 A HN 0.737 nan 8.150 nan 0.000 0.453 426 A N -2.038 120.804 122.820 0.038 0.000 2.238 426 A HA 0.409 4.729 4.320 0.000 0.000 0.208 426 A C 1.765 179.394 177.584 0.075 0.000 1.177 426 A CA 1.187 53.248 52.037 0.041 0.000 0.804 426 A CB -0.947 18.066 19.000 0.022 0.000 0.823 426 A HN 1.988 nan 8.150 nan 0.000 0.482 427 G N -1.801 107.072 108.800 0.121 0.000 2.132 427 G HA2 -0.013 3.947 3.960 0.000 0.000 0.228 427 G HA3 -0.013 3.947 3.960 0.000 0.000 0.228 427 G C 0.536 175.641 174.900 0.343 0.000 1.000 427 G CA 0.146 45.370 45.100 0.207 0.000 0.693 427 G HN 1.376 nan 8.290 nan 0.000 0.515 428 G N 0.223 109.158 108.800 0.226 0.000 2.356 428 G HA2 0.549 4.509 3.960 0.000 0.000 0.298 428 G HA3 0.549 4.509 3.960 0.000 0.000 0.298 428 G C 0.696 175.592 174.900 -0.007 0.000 1.145 428 G CA -0.209 44.963 45.100 0.119 0.000 0.850 428 G HN 0.890 nan 8.290 nan 0.000 0.487 429 W N 1.977 123.120 121.300 -0.262 0.000 2.215 429 W HA 0.563 5.223 4.660 -0.000 0.000 0.342 429 W C -0.831 175.452 176.519 -0.394 0.000 1.237 429 W CA -1.056 55.863 57.345 -0.711 0.000 1.283 429 W CB 0.686 29.742 29.460 -0.673 0.000 1.131 429 W HN 0.310 nan 8.180 nan 0.000 0.606 430 N N 2.484 121.064 118.700 -0.200 0.000 2.549 430 N HA 0.270 5.010 4.740 0.000 0.000 0.290 430 N C -1.374 174.150 175.510 0.023 0.000 1.122 430 N CA -0.517 52.427 53.050 -0.177 0.000 0.885 430 N CB 1.447 39.817 38.487 -0.196 0.000 1.455 430 N HN 0.423 nan 8.380 nan 0.000 0.521 431 I N 1.728 122.377 120.570 0.132 0.000 2.452 431 I HA 0.018 4.188 4.170 0.000 0.000 0.287 431 I C 0.788 176.920 176.117 0.024 0.000 1.079 431 I CA -0.183 61.207 61.300 0.150 0.000 1.387 431 I CB 0.559 38.694 38.000 0.224 0.000 1.404 431 I HN 0.338 nan 8.210 nan 0.000 0.522 432 E N 6.091 126.292 120.200 0.002 0.000 2.290 432 E HA 0.071 4.421 4.350 0.000 0.000 0.277 432 E C 0.052 176.612 176.600 -0.067 0.000 1.035 432 E CA 0.367 56.731 56.400 -0.060 0.000 0.873 432 E CB 0.668 30.322 29.700 -0.077 0.000 1.029 432 E HN 0.492 nan 8.360 nan 0.000 0.419 433 E N 3.147 123.291 120.200 -0.092 0.000 2.526 433 E HA 0.065 4.415 4.350 0.000 0.000 0.208 433 E C 0.096 176.631 176.600 -0.108 0.000 0.997 433 E CA 0.083 56.436 56.400 -0.078 0.000 0.961 433 E CB 0.534 30.200 29.700 -0.057 0.000 1.030 433 E HN 0.552 nan 8.360 nan 0.000 0.483 434 E N -0.227 119.853 120.200 -0.199 0.000 2.481 434 E HA 0.120 4.470 4.350 0.000 0.000 0.198 434 E C 1.023 177.383 176.600 -0.399 0.000 1.027 434 E CA 0.285 56.520 56.400 -0.275 0.000 0.900 434 E CB 0.922 30.407 29.700 -0.358 0.000 0.993 434 E HN 0.329 nan 8.360 nan 0.000 0.482 435 G N 0.909 109.522 108.800 -0.310 0.000 2.279 435 G HA2 -0.269 3.691 3.960 0.000 0.000 0.223 435 G HA3 -0.269 3.691 3.960 0.000 0.000 0.223 435 G C -0.136 174.599 174.900 -0.275 0.000 1.015 435 G CA 0.271 45.197 45.100 -0.290 0.000 0.621 435 G HN 0.307 nan 8.290 nan 0.000 0.506 436 Y N -1.354 118.741 120.300 -0.342 0.000 2.638 436 Y HA 0.886 5.436 4.550 -0.000 0.000 0.335 436 Y C -0.639 175.194 175.900 -0.110 0.000 1.155 436 Y CA -1.176 56.801 58.100 -0.205 0.000 1.046 436 Y CB 1.184 39.486 38.460 -0.262 0.000 1.303 436 Y HN 0.448 nan 8.280 nan 0.000 0.460 437 Q N 1.298 121.178 119.800 0.133 0.000 2.578 437 Q HA 0.854 5.194 4.340 0.000 0.000 0.284 437 Q C -2.110 173.963 176.000 0.121 0.000 0.960 437 Q CA -0.236 55.613 55.803 0.077 0.000 0.809 437 Q CB 2.540 31.284 28.738 0.008 0.000 1.462 437 Q HN 1.336 nan 8.270 nan 0.000 0.392 438 A N 0.968 123.845 122.820 0.095 0.000 2.549 438 A HA 0.863 5.183 4.320 0.000 0.000 0.297 438 A C -1.366 176.254 177.584 0.061 0.000 1.061 438 A CA -0.038 52.051 52.037 0.087 0.000 0.690 438 A CB 1.415 20.473 19.000 0.096 0.000 1.287 438 A HN 1.254 nan 8.150 nan 0.000 0.402 439 V N -1.097 118.851 119.914 0.057 0.000 2.876 439 V HA 1.036 5.156 4.120 0.000 0.000 0.312 439 V C 0.241 176.358 176.094 0.037 0.000 1.085 439 V CA 0.088 62.413 62.300 0.041 0.000 0.945 439 V CB 0.897 32.745 31.823 0.040 0.000 1.017 439 V HN 2.873 nan 8.190 nan 0.000 0.428 440 G N 2.560 111.376 108.800 0.026 0.000 2.384 440 G HA2 0.139 4.099 3.960 0.000 0.000 0.668 440 G HA3 0.139 4.099 3.960 0.000 0.000 0.668 440 G C 0.501 175.420 174.900 0.032 0.000 1.280 440 G CA 0.326 45.442 45.100 0.027 0.000 0.992 440 G HN 2.202 nan 8.290 nan 0.000 0.512 441 S N -1.217 114.508 115.700 0.041 0.000 2.474 441 S HA 0.206 4.676 4.470 0.000 0.000 0.235 441 S C 1.999 176.664 174.600 0.109 0.000 0.997 441 S CA 1.892 60.125 58.200 0.056 0.000 0.949 441 S CB 0.092 63.326 63.200 0.056 0.000 0.766 441 S HN 2.122 nan 8.310 nan 0.000 0.517 442 G N 1.088 109.968 108.800 0.133 0.000 3.277 442 G HA2 0.236 4.196 3.960 0.000 0.000 0.243 442 G HA3 0.236 4.196 3.960 0.000 0.000 0.243 442 G C 1.239 176.253 174.900 0.191 0.000 1.107 442 G CA 0.339 45.594 45.100 0.259 0.000 0.771 442 G HN 0.618 nan 8.290 nan 0.000 0.544 443 S N 0.642 116.390 115.700 0.080 0.000 2.383 443 S HA -0.119 4.351 4.470 0.000 0.000 0.229 443 S C 2.160 176.766 174.600 0.011 0.000 1.030 443 S CA 0.879 59.108 58.200 0.049 0.000 1.002 443 S CB -0.236 62.980 63.200 0.027 0.000 0.829 443 S HN 0.072 nan 8.310 nan 0.000 0.467 444 L N 0.391 121.550 121.223 -0.108 0.000 2.109 444 L HA 0.248 4.588 4.340 0.000 0.000 0.207 444 L C 2.277 179.062 176.870 -0.140 0.000 1.086 444 L CA 1.184 55.909 54.840 -0.191 0.000 0.760 444 L CB -1.577 40.263 42.059 -0.365 0.000 0.910 444 L HN 0.280 nan 8.230 nan 0.000 0.437 445 F N -0.357 119.605 119.950 0.019 0.000 2.234 445 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 445 F C 2.433 178.244 175.800 0.018 0.000 1.087 445 F CA 0.927 58.936 58.000 0.015 0.000 1.340 445 F CB -1.122 37.881 39.000 0.004 0.000 1.031 445 F HN 0.053 nan 8.300 nan 0.000 0.500 446 A N -0.094 122.856 122.820 0.217 0.000 1.929 446 A HA -0.127 4.193 4.320 0.000 0.000 0.216 446 A C 2.226 179.853 177.584 0.072 0.000 1.176 446 A CA 1.247 53.361 52.037 0.128 0.000 0.628 446 A CB -0.467 18.602 19.000 0.115 0.000 0.816 446 A HN 0.284 nan 8.150 nan 0.000 0.444 447 K N -0.216 120.236 120.400 0.087 0.000 2.167 447 K HA 0.004 4.324 4.320 0.000 0.000 0.203 447 K C 2.161 178.805 176.600 0.074 0.000 1.052 447 K CA 1.227 57.584 56.287 0.117 0.000 0.956 447 K CB -0.057 32.547 32.500 0.173 0.000 0.735 447 K HN 0.401 nan 8.250 nan 0.000 0.451 448 S N 0.433 116.174 115.700 0.069 0.000 2.406 448 S HA -0.101 4.369 4.470 0.000 0.000 0.228 448 S C 1.956 176.582 174.600 0.043 0.000 1.020 448 S CA 1.100 59.339 58.200 0.065 0.000 0.965 448 S CB -0.020 63.225 63.200 0.075 0.000 0.798 448 S HN 0.303 nan 8.310 nan 0.000 0.488 449 S N 1.643 117.368 115.700 0.043 0.000 2.345 449 S HA 0.006 4.476 4.470 0.000 0.000 0.219 449 S C 1.928 176.498 174.600 -0.050 0.000 1.031 449 S CA 0.979 59.194 58.200 0.026 0.000 0.984 449 S CB -0.346 62.889 63.200 0.058 0.000 0.874 449 S HN 0.427 nan 8.310 nan 0.000 0.451 450 M N 1.027 120.529 119.600 -0.163 0.000 2.213 450 M HA -0.090 4.390 4.480 0.000 0.000 0.263 450 M C 2.339 178.386 176.300 -0.421 0.000 1.062 450 M CA 1.411 56.487 55.300 -0.374 0.000 1.105 450 M CB -0.326 31.806 32.600 -0.780 0.000 1.385 450 M HN 0.349 nan 8.290 nan 0.000 0.417 451 K N 0.527 120.763 120.400 -0.274 0.000 2.103 451 K HA -0.167 4.153 4.320 0.000 0.000 0.207 451 K C 1.760 178.387 176.600 0.046 0.000 1.048 451 K CA 1.188 57.466 56.287 -0.014 0.000 0.930 451 K CB 0.178 32.740 32.500 0.103 0.000 0.716 451 K HN 0.146 nan 8.250 nan 0.000 0.444 452 K N 0.209 120.622 120.400 0.020 0.000 2.314 452 K HA 0.040 4.360 4.320 0.000 0.000 0.198 452 K C 1.792 178.414 176.600 0.036 0.000 1.045 452 K CA 0.548 56.858 56.287 0.039 0.000 0.988 452 K CB 0.347 32.869 32.500 0.036 0.000 0.783 452 K HN 0.247 nan 8.250 nan 0.000 0.484 453 L N -0.784 120.452 121.223 0.022 0.000 2.590 453 L HA 0.080 4.420 4.340 0.000 0.000 0.227 453 L C 1.912 178.816 176.870 0.056 0.000 1.099 453 L CA -0.011 54.845 54.840 0.026 0.000 0.872 453 L CB -0.186 41.879 42.059 0.011 0.000 1.088 453 L HN -0.021 nan 8.230 nan 0.000 0.479 454 Y N 1.626 121.887 120.300 -0.066 0.000 2.333 454 Y HA -0.269 4.281 4.550 0.000 0.000 0.290 454 Y C 2.800 178.720 175.900 0.033 0.000 1.144 454 Y CA 1.291 59.380 58.100 -0.020 0.000 1.228 454 Y CB -0.126 38.338 38.460 0.005 0.000 0.985 454 Y HN 0.274 nan 8.280 nan 0.000 0.542 455 S N -0.692 114.985 115.700 -0.038 0.000 2.442 455 S HA -0.240 4.230 4.470 0.000 0.000 0.236 455 S C 1.561 176.088 174.600 -0.121 0.000 1.007 455 S CA 1.339 59.485 58.200 -0.091 0.000 0.965 455 S CB -0.540 62.656 63.200 -0.007 0.000 0.773 455 S HN 0.675 nan 8.310 nan 0.000 0.504 456 Q N 0.693 120.436 119.800 -0.095 0.000 2.472 456 Q HA 0.198 4.538 4.340 0.000 0.000 0.208 456 Q C -0.325 175.612 176.000 -0.105 0.000 0.958 456 Q CA 0.153 55.909 55.803 -0.078 0.000 0.932 456 Q CB 0.010 28.722 28.738 -0.043 0.000 1.007 456 Q HN 0.398 nan 8.270 nan 0.000 0.508 457 V N 2.191 121.994 119.914 -0.186 0.000 2.387 457 V HA 0.020 4.140 4.120 0.000 0.000 0.260 457 V C 1.076 177.089 176.094 -0.135 0.000 1.054 457 V CA 0.718 62.921 62.300 -0.161 0.000 0.967 457 V CB 0.672 32.376 31.823 -0.199 0.000 1.036 457 V HN 0.358 nan 8.190 nan 0.000 0.481 458 T N -0.766 113.744 114.554 -0.073 0.000 2.975 458 T HA 0.240 4.590 4.350 0.000 0.000 0.257 458 T C 0.193 174.890 174.700 -0.005 0.000 1.003 458 T CA 0.288 62.364 62.100 -0.040 0.000 0.932 458 T CB 0.341 69.184 68.868 -0.042 0.000 1.087 458 T HN 0.701 nan 8.240 nan 0.000 0.512 459 D N -0.774 119.599 120.400 -0.045 0.000 2.865 459 D HA 0.258 4.898 4.640 0.000 0.000 0.343 459 D C 1.318 177.352 176.300 -0.444 0.000 1.372 459 D CA -0.081 53.858 54.000 -0.101 0.000 0.862 459 D CB 0.668 41.417 40.800 -0.084 0.000 1.425 459 D HN -0.005 nan 8.370 nan 0.000 0.501 460 G N -0.272 108.113 108.800 -0.691 0.000 2.440 460 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 460 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 460 G C 1.060 175.667 174.900 -0.488 0.000 1.154 460 G CA 1.573 46.066 45.100 -1.012 0.000 0.767 460 G HN 0.612 nan 8.290 nan 0.000 0.552 461 D N 0.161 120.395 120.400 -0.277 0.000 2.162 461 D HA -0.078 4.562 4.640 0.000 0.000 0.203 461 D C 2.791 179.011 176.300 -0.133 0.000 0.967 461 D CA 1.360 55.259 54.000 -0.168 0.000 0.840 461 D CB 0.066 40.795 40.800 -0.118 0.000 0.972 461 D HN 0.362 nan 8.370 nan 0.000 0.482 462 S N -0.921 114.700 115.700 -0.133 0.000 2.406 462 S HA -0.017 4.453 4.470 0.000 0.000 0.228 462 S C 2.242 176.803 174.600 -0.065 0.000 1.020 462 S CA 0.791 58.938 58.200 -0.087 0.000 0.965 462 S CB -0.752 62.401 63.200 -0.078 0.000 0.798 462 S HN 0.290 nan 8.310 nan 0.000 0.488 463 G N 2.093 110.836 108.800 -0.096 0.000 2.418 463 G HA2 -0.101 3.859 3.960 0.000 0.000 0.217 463 G HA3 -0.101 3.859 3.960 0.000 0.000 0.217 463 G C 1.373 176.285 174.900 0.019 0.000 1.158 463 G CA 0.948 46.047 45.100 -0.001 0.000 0.771 463 G HN 0.480 nan 8.290 nan 0.000 0.545 464 L N 0.406 121.603 121.223 -0.042 0.000 2.093 464 L HA 0.161 4.501 4.340 0.000 0.000 0.208 464 L C 2.566 179.434 176.870 -0.004 0.000 1.085 464 L CA 1.684 56.518 54.840 -0.011 0.000 0.755 464 L CB -0.390 41.644 42.059 -0.042 0.000 0.904 464 L HN 0.092 nan 8.230 nan 0.000 0.435 465 R N -0.398 120.087 120.500 -0.025 0.000 2.096 465 R HA -0.086 4.254 4.340 0.000 0.000 0.235 465 R C 2.038 178.337 176.300 -0.002 0.000 1.127 465 R CA 1.858 57.943 56.100 -0.024 0.000 0.968 465 R CB -0.580 29.695 30.300 -0.042 0.000 0.861 465 R HN 0.405 nan 8.270 nan 0.000 0.440 466 V N 1.136 121.058 119.914 0.013 0.000 2.453 466 V HA -0.154 3.966 4.120 0.000 0.000 0.247 466 V C 2.568 178.690 176.094 0.048 0.000 1.048 466 V CA 1.571 63.890 62.300 0.031 0.000 1.049 466 V CB -0.649 31.205 31.823 0.051 0.000 0.672 466 V HN 0.426 nan 8.190 nan 0.000 0.457 467 A N -0.009 122.848 122.820 0.062 0.000 1.902 467 A HA -0.160 4.160 4.320 0.000 0.000 0.217 467 A C 2.354 179.982 177.584 0.073 0.000 1.181 467 A CA 2.129 54.211 52.037 0.074 0.000 0.623 467 A CB -0.641 18.410 19.000 0.086 0.000 0.818 467 A HN 0.350 nan 8.150 nan 0.000 0.443 468 V N -0.124 119.827 119.914 0.062 0.000 2.427 468 V HA -0.244 3.876 4.120 0.000 0.000 0.248 468 V C 2.466 178.620 176.094 0.100 0.000 1.051 468 V CA 2.244 64.590 62.300 0.076 0.000 1.048 468 V CB -0.744 31.107 31.823 0.047 0.000 0.666 468 V HN 0.760 nan 8.190 nan 0.000 0.456 469 E N 0.378 120.618 120.200 0.067 0.000 2.072 469 E HA -0.182 4.168 4.350 0.000 0.000 0.191 469 E C 2.260 178.939 176.600 0.133 0.000 0.985 469 E CA 1.212 57.662 56.400 0.083 0.000 0.801 469 E CB -0.243 29.473 29.700 0.025 0.000 0.750 469 E HN 0.554 nan 8.360 nan 0.000 0.452 470 A N 0.935 123.810 122.820 0.091 0.000 1.933 470 A HA -0.156 4.164 4.320 0.000 0.000 0.218 470 A C 2.170 179.818 177.584 0.106 0.000 1.175 470 A CA 1.055 53.143 52.037 0.084 0.000 0.628 470 A CB -0.621 18.409 19.000 0.049 0.000 0.814 470 A HN 0.323 nan 8.150 nan 0.000 0.444 471 L N -2.240 119.050 121.223 0.112 0.000 2.141 471 L HA -0.163 4.177 4.340 0.000 0.000 0.209 471 L C 2.542 179.477 176.870 0.108 0.000 1.094 471 L CA 1.554 56.456 54.840 0.104 0.000 0.763 471 L CB -0.456 41.664 42.059 0.101 0.000 0.908 471 L HN 0.651 nan 8.230 nan 0.000 0.437 472 Y N 0.563 120.879 120.300 0.027 0.000 2.314 472 Y HA -0.222 4.328 4.550 0.000 0.000 0.293 472 Y C 2.257 178.152 175.900 -0.008 0.000 1.129 472 Y CA 1.420 59.528 58.100 0.013 0.000 1.201 472 Y CB 0.030 38.501 38.460 0.018 0.000 0.999 472 Y HN 0.182 nan 8.280 nan 0.000 0.541 473 D N 0.028 120.491 120.400 0.103 0.000 2.183 473 D HA -0.101 4.539 4.640 0.000 0.000 0.203 473 D C 2.213 178.462 176.300 -0.085 0.000 0.969 473 D CA 1.167 55.174 54.000 0.012 0.000 0.842 473 D CB -0.196 40.660 40.800 0.094 0.000 0.957 473 D HN 0.492 nan 8.370 nan 0.000 0.484 474 A N 1.174 123.990 122.820 -0.007 0.000 1.898 474 A HA -0.040 4.280 4.320 0.000 0.000 0.216 474 A C 2.305 179.818 177.584 -0.119 0.000 1.181 474 A CA 1.993 54.041 52.037 0.019 0.000 0.620 474 A CB -0.532 18.525 19.000 0.095 0.000 0.819 474 A HN 0.227 nan 8.150 nan 0.000 0.442 475 A N -0.489 122.240 122.820 -0.152 0.000 1.968 475 A HA -0.117 4.203 4.320 0.000 0.000 0.217 475 A C 1.814 179.223 177.584 -0.291 0.000 1.169 475 A CA 1.910 53.827 52.037 -0.199 0.000 0.638 475 A CB -0.527 18.354 19.000 -0.198 0.000 0.812 475 A HN 0.468 nan 8.150 nan 0.000 0.446 476 D N -0.284 119.885 120.400 -0.385 0.000 2.219 476 D HA -0.098 4.542 4.640 0.000 0.000 0.205 476 D C 0.869 176.953 176.300 -0.360 0.000 0.970 476 D CA 1.280 55.054 54.000 -0.377 0.000 0.851 476 D CB -0.003 40.573 40.800 -0.372 0.000 0.943 476 D HN 0.400 nan 8.370 nan 0.000 0.488 477 D N -0.943 119.144 120.400 -0.521 0.000 2.449 477 D HA 0.040 4.680 4.640 0.000 0.000 0.210 477 D C -0.396 175.520 176.300 -0.641 0.000 1.094 477 D CA 0.061 53.601 54.000 -0.768 0.000 0.846 477 D CB 0.608 40.496 40.800 -1.521 0.000 1.003 477 D HN 0.176 nan 8.370 nan 0.000 0.504 478 D N 0.113 120.283 120.400 -0.382 0.000 2.462 478 D HA 0.060 4.700 4.640 0.000 0.000 0.245 478 D C 1.184 177.439 176.300 -0.076 0.000 1.122 478 D CA -0.418 53.522 54.000 -0.100 0.000 0.864 478 D CB 1.372 42.224 40.800 0.088 0.000 1.098 478 D HN -0.197 nan 8.370 nan 0.000 0.541 479 S N 2.477 118.143 115.700 -0.056 0.000 2.500 479 S HA -0.134 4.336 4.470 0.000 0.000 0.239 479 S C 1.736 176.319 174.600 -0.029 0.000 0.989 479 S CA 0.721 58.891 58.200 -0.050 0.000 0.951 479 S CB -0.114 63.063 63.200 -0.037 0.000 0.759 479 S HN 0.442 nan 8.310 nan 0.000 0.523 480 A N 0.638 123.453 122.820 -0.007 0.000 2.178 480 A HA 0.317 4.637 4.320 0.000 0.000 0.211 480 A C 1.039 178.623 177.584 0.001 0.000 1.157 480 A CA 0.340 52.378 52.037 0.003 0.000 0.780 480 A CB -0.245 18.766 19.000 0.019 0.000 0.828 480 A HN 0.457 nan 8.150 nan 0.000 0.476 481 T N 0.581 115.130 114.554 -0.007 0.000 2.795 481 T HA 0.513 4.863 4.350 0.000 0.000 0.282 481 T C 0.341 175.019 174.700 -0.036 0.000 0.980 481 T CA 0.041 62.136 62.100 -0.009 0.000 1.012 481 T CB 1.512 70.384 68.868 0.006 0.000 0.936 481 T HN 0.312 nan 8.240 nan 0.000 0.457 482 G N 1.618 110.401 108.800 -0.028 0.000 2.353 482 G HA2 0.540 4.501 3.960 0.000 0.000 0.284 482 G HA3 0.540 4.501 3.960 0.000 0.000 0.284 482 G C 0.466 175.338 174.900 -0.047 0.000 1.172 482 G CA -0.613 44.460 45.100 -0.044 0.000 0.854 482 G HN 0.866 nan 8.290 nan 0.000 0.485 483 G N 1.690 110.446 108.800 -0.074 0.000 2.588 483 G HA2 0.533 4.493 3.960 0.000 0.000 0.281 483 G HA3 0.533 4.493 3.960 0.000 0.000 0.281 483 G C -2.425 172.462 174.900 -0.022 0.000 1.236 483 G CA -1.035 44.030 45.100 -0.059 0.000 0.969 483 G HN 0.511 nan 8.290 nan 0.000 0.504 484 P HA 0.129 nan 4.420 nan 0.000 0.267 484 P C -0.852 176.349 177.300 -0.165 0.000 1.205 484 P CA 0.072 63.162 63.100 -0.017 0.000 0.765 484 P CB 0.832 32.685 31.700 0.255 0.000 0.828 485 D N 3.314 123.473 120.400 -0.401 0.000 2.443 485 D HA 0.117 4.757 4.640 0.000 0.000 0.221 485 D C 0.895 176.975 176.300 -0.366 0.000 1.097 485 D CA -0.204 53.620 54.000 -0.293 0.000 0.865 485 D CB 0.528 41.181 40.800 -0.244 0.000 1.034 485 D HN 0.206 nan 8.370 nan 0.000 0.511 486 L N 2.758 123.887 121.223 -0.158 0.000 2.313 486 L HA -0.053 4.287 4.340 0.000 0.000 0.214 486 L C 2.221 179.074 176.870 -0.028 0.000 1.119 486 L CA 0.245 55.065 54.840 -0.034 0.000 0.809 486 L CB -0.052 42.044 42.059 0.062 0.000 0.933 486 L HN 0.293 nan 8.230 nan 0.000 0.449 487 V N 0.136 120.019 119.914 -0.051 0.000 2.307 487 V HA -0.214 3.906 4.120 0.000 0.000 0.245 487 V C 2.416 178.484 176.094 -0.043 0.000 1.045 487 V CA 1.752 64.032 62.300 -0.034 0.000 1.024 487 V CB -0.460 31.342 31.823 -0.034 0.000 0.651 487 V HN 0.422 nan 8.190 nan 0.000 0.449 488 R N -0.268 120.183 120.500 -0.081 0.000 2.280 488 R HA 0.232 4.572 4.340 0.000 0.000 0.195 488 R C 1.471 177.722 176.300 -0.081 0.000 0.935 488 R CA 0.650 56.705 56.100 -0.075 0.000 1.033 488 R CB 0.197 30.446 30.300 -0.085 0.000 0.964 488 R HN 0.590 nan 8.270 nan 0.000 0.489 489 G N 1.943 110.663 108.800 -0.134 0.000 2.225 489 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 489 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 489 G C -0.055 174.703 174.900 -0.236 0.000 1.060 489 G CA -0.098 44.960 45.100 -0.070 0.000 0.833 489 G HN 0.226 nan 8.290 nan 0.000 0.498 490 I N -0.309 119.924 120.570 -0.560 0.000 2.354 490 I HA 0.714 4.884 4.170 0.000 0.000 0.292 490 I C 0.041 175.689 176.117 -0.780 0.000 0.989 490 I CA -0.925 60.118 61.300 -0.428 0.000 1.188 490 I CB 1.065 38.937 38.000 -0.214 0.000 1.342 490 I HN 0.003 nan 8.210 nan 0.000 0.457 491 F N 5.280 125.236 119.950 0.009 0.000 2.620 491 F HA 0.558 5.085 4.527 0.000 0.000 0.320 491 F C -2.329 173.477 175.800 0.010 0.000 1.069 491 F CA -2.478 55.531 58.000 0.014 0.000 0.953 491 F CB 1.049 40.056 39.000 0.011 0.000 1.322 491 F HN 0.175 nan 8.300 nan 0.000 0.479 492 P HA 0.088 nan 4.420 nan 0.000 0.267 492 P C -0.491 176.869 177.300 0.101 0.000 1.200 492 P CA 0.035 63.208 63.100 0.120 0.000 0.772 492 P CB 0.433 32.206 31.700 0.122 0.000 0.855 493 T N -0.507 114.077 114.554 0.050 0.000 2.927 493 T HA 0.817 5.167 4.350 0.000 0.000 0.281 493 T C -0.475 174.236 174.700 0.019 0.000 0.998 493 T CA -0.760 61.352 62.100 0.021 0.000 1.019 493 T CB 1.490 70.340 68.868 -0.031 0.000 1.061 493 T HN 0.450 nan 8.240 nan 0.000 0.518 494 A N 0.673 123.500 122.820 0.012 0.000 2.604 494 A HA 0.700 5.020 4.320 0.000 0.000 0.295 494 A C -1.287 176.311 177.584 0.024 0.000 1.067 494 A CA -0.807 51.246 52.037 0.026 0.000 0.683 494 A CB 1.609 20.631 19.000 0.038 0.000 1.281 494 A HN 0.899 nan 8.150 nan 0.000 0.407 495 V N 2.323 122.265 119.914 0.046 0.000 2.735 495 V HA 0.586 4.706 4.120 0.000 0.000 0.310 495 V C -0.742 175.404 176.094 0.086 0.000 1.061 495 V CA -0.519 61.814 62.300 0.056 0.000 0.913 495 V CB 1.874 33.736 31.823 0.065 0.000 1.005 495 V HN 0.749 nan 8.190 nan 0.000 0.428 496 I N 5.067 125.687 120.570 0.084 0.000 2.498 496 I HA 0.567 4.737 4.170 0.000 0.000 0.290 496 I C -0.843 175.337 176.117 0.104 0.000 1.032 496 I CA -0.349 61.028 61.300 0.128 0.000 1.073 496 I CB 2.049 40.112 38.000 0.105 0.000 1.251 496 I HN 0.500 nan 8.210 nan 0.000 0.426 497 I N 5.415 126.062 120.570 0.129 0.000 2.499 497 I HA 0.391 4.561 4.170 0.000 0.000 0.288 497 I C -0.963 175.138 176.117 -0.026 0.000 1.048 497 I CA -0.538 60.798 61.300 0.060 0.000 1.062 497 I CB 2.111 40.186 38.000 0.125 0.000 1.238 497 I HN 0.500 nan 8.210 nan 0.000 0.426 498 D N 4.512 124.785 120.400 -0.211 0.000 2.904 498 D HA 0.461 5.101 4.640 0.000 0.000 0.290 498 D C 0.840 176.575 176.300 -0.941 0.000 1.180 498 D CA -0.471 53.179 54.000 -0.582 0.000 1.065 498 D CB 0.715 41.400 40.800 -0.193 0.000 1.386 498 D HN 0.372 nan 8.370 nan 0.000 0.599 499 A N -0.658 121.632 122.820 -0.885 0.000 2.076 499 A HA -0.126 4.194 4.320 0.000 0.000 0.220 499 A C 1.134 178.707 177.584 -0.019 0.000 1.160 499 A CA 1.650 53.434 52.037 -0.422 0.000 0.653 499 A CB -0.725 18.202 19.000 -0.122 0.000 0.801 499 A HN 0.500 nan 8.150 nan 0.000 0.455 500 D N -1.037 119.323 120.400 -0.068 0.000 2.339 500 D HA 0.363 5.003 4.640 0.000 0.000 0.217 500 D C 1.062 177.296 176.300 -0.110 0.000 1.050 500 D CA 1.252 55.237 54.000 -0.025 0.000 0.856 500 D CB 0.342 41.120 40.800 -0.038 0.000 0.922 500 D HN 0.601 nan 8.370 nan 0.000 0.518 501 G N 0.367 109.048 108.800 -0.198 0.000 2.434 501 G HA2 0.188 4.148 3.960 0.000 0.000 0.671 501 G HA3 0.188 4.148 3.960 0.000 0.000 0.671 501 G C -0.989 173.759 174.900 -0.254 0.000 1.280 501 G CA -0.491 44.313 45.100 -0.493 0.000 0.975 501 G HN 0.309 nan 8.290 nan 0.000 0.510 502 A N -0.681 121.996 122.820 -0.239 0.000 2.301 502 A HA 0.907 5.227 4.320 0.000 0.000 0.298 502 A C 0.503 178.053 177.584 -0.057 0.000 1.185 502 A CA 0.300 52.286 52.037 -0.084 0.000 0.830 502 A CB 0.702 19.681 19.000 -0.035 0.000 1.112 502 A HN 2.350 nan 8.150 nan 0.000 0.508 503 V N -0.039 119.864 119.914 -0.018 0.000 2.925 503 V HA 0.512 4.632 4.120 0.000 0.000 0.311 503 V C -0.885 175.214 176.094 0.008 0.000 1.104 503 V CA -1.215 61.079 62.300 -0.011 0.000 0.954 503 V CB 1.955 33.767 31.823 -0.019 0.000 1.022 503 V HN 0.729 nan 8.190 nan 0.000 0.427 504 D N 2.218 122.622 120.400 0.006 0.000 2.390 504 D HA 0.330 4.970 4.640 0.000 0.000 0.249 504 D C 0.027 176.329 176.300 0.002 0.000 1.144 504 D CA 0.182 54.186 54.000 0.006 0.000 0.880 504 D CB 2.097 42.899 40.800 0.004 0.000 1.182 504 D HN 0.505 nan 8.370 nan 0.000 0.451 505 V N 4.863 124.779 119.914 0.004 0.000 2.555 505 V HA 0.117 4.237 4.120 0.000 0.000 0.286 505 V C -1.784 174.304 176.094 -0.009 0.000 1.044 505 V CA -1.223 61.075 62.300 -0.004 0.000 1.026 505 V CB 0.771 32.594 31.823 -0.001 0.000 0.981 505 V HN 0.408 nan 8.190 nan 0.000 0.480 506 P HA 0.080 nan 4.420 nan 0.000 0.268 506 P C 0.885 178.168 177.300 -0.028 0.000 1.205 506 P CA -0.097 62.991 63.100 -0.019 0.000 0.771 506 P CB 0.647 32.331 31.700 -0.026 0.000 0.858 507 E N 1.725 121.915 120.200 -0.016 0.000 2.118 507 E HA -0.216 4.134 4.350 0.000 0.000 0.195 507 E C 1.607 178.148 176.600 -0.098 0.000 0.992 507 E CA 1.709 58.098 56.400 -0.018 0.000 0.804 507 E CB -0.038 29.685 29.700 0.038 0.000 0.741 507 E HN 0.544 nan 8.360 nan 0.000 0.458 508 S N 0.514 116.163 115.700 -0.085 0.000 2.359 508 S HA -0.230 4.241 4.470 0.000 0.000 0.224 508 S C 2.052 176.559 174.600 -0.154 0.000 1.035 508 S CA 1.263 59.392 58.200 -0.119 0.000 1.018 508 S CB -0.375 62.782 63.200 -0.072 0.000 0.876 508 S HN 0.114 nan 8.310 nan 0.000 0.448 509 R N 1.579 122.008 120.500 -0.118 0.000 2.075 509 R HA 0.207 4.547 4.340 0.000 0.000 0.232 509 R C 2.136 178.343 176.300 -0.154 0.000 1.126 509 R CA 1.643 57.673 56.100 -0.117 0.000 0.963 509 R CB -1.143 29.107 30.300 -0.083 0.000 0.858 509 R HN 0.640 nan 8.270 nan 0.000 0.435 510 I N 0.148 120.622 120.570 -0.159 0.000 2.226 510 I HA -0.245 3.925 4.170 0.000 0.000 0.245 510 I C 2.270 178.155 176.117 -0.388 0.000 1.100 510 I CA 1.383 62.581 61.300 -0.171 0.000 1.374 510 I CB -0.455 37.502 38.000 -0.071 0.000 1.057 510 I HN 0.245 nan 8.210 nan 0.000 0.413 511 A N 0.485 122.898 122.820 -0.679 0.000 1.902 511 A HA -0.230 4.090 4.320 0.000 0.000 0.217 511 A C 2.212 179.433 177.584 -0.605 0.000 1.181 511 A CA 1.748 53.015 52.037 -1.284 0.000 0.623 511 A CB -0.570 17.753 19.000 -1.130 0.000 0.818 511 A HN 0.438 nan 8.150 nan 0.000 0.443 512 E N -0.161 119.833 120.200 -0.344 0.000 2.031 512 E HA -0.154 4.196 4.350 0.000 0.000 0.193 512 E C 1.997 178.501 176.600 -0.161 0.000 0.994 512 E CA 1.262 57.542 56.400 -0.199 0.000 0.800 512 E CB -0.325 29.288 29.700 -0.144 0.000 0.752 512 E HN 0.608 nan 8.360 nan 0.000 0.447 513 L N 0.594 121.724 121.223 -0.154 0.000 2.042 513 L HA -0.242 4.098 4.340 0.000 0.000 0.210 513 L C 2.588 179.396 176.870 -0.103 0.000 1.076 513 L CA 1.158 55.931 54.840 -0.112 0.000 0.749 513 L CB -0.525 41.480 42.059 -0.090 0.000 0.893 513 L HN 0.178 nan 8.230 nan 0.000 0.432 514 A N -0.161 122.596 122.820 -0.105 0.000 1.898 514 A HA -0.193 4.127 4.320 0.000 0.000 0.216 514 A C 2.391 179.961 177.584 -0.024 0.000 1.181 514 A CA 1.415 53.443 52.037 -0.015 0.000 0.620 514 A CB -0.441 18.658 19.000 0.164 0.000 0.819 514 A HN 0.293 nan 8.150 nan 0.000 0.442 515 R N -0.649 119.828 120.500 -0.038 0.000 2.075 515 R HA -0.057 4.283 4.340 0.000 0.000 0.232 515 R C 2.464 178.726 176.300 -0.063 0.000 1.126 515 R CA 1.156 57.244 56.100 -0.020 0.000 0.963 515 R CB -0.397 29.887 30.300 -0.028 0.000 0.858 515 R HN 0.513 nan 8.270 nan 0.000 0.435 516 A N 0.867 123.638 122.820 -0.083 0.000 1.933 516 A HA -0.157 4.163 4.320 0.000 0.000 0.218 516 A C 2.086 179.603 177.584 -0.113 0.000 1.175 516 A CA 1.258 53.244 52.037 -0.084 0.000 0.628 516 A CB -0.428 18.524 19.000 -0.079 0.000 0.814 516 A HN 0.211 nan 8.150 nan 0.000 0.444 517 I N -0.358 120.116 120.570 -0.159 0.000 2.252 517 I HA -0.235 3.935 4.170 0.000 0.000 0.245 517 I C 2.266 178.191 176.117 -0.320 0.000 1.102 517 I CA 1.120 62.266 61.300 -0.256 0.000 1.385 517 I CB -0.187 37.600 38.000 -0.356 0.000 1.064 517 I HN 0.321 nan 8.210 nan 0.000 0.414 518 I N 0.323 120.731 120.570 -0.270 0.000 2.202 518 I HA -0.270 3.900 4.170 0.000 0.000 0.242 518 I C 2.403 178.459 176.117 -0.101 0.000 1.091 518 I CA 1.485 62.682 61.300 -0.172 0.000 1.368 518 I CB -0.418 37.554 38.000 -0.047 0.000 1.058 518 I HN 0.247 nan 8.210 nan 0.000 0.410 519 E N 0.574 120.723 120.200 -0.086 0.000 2.077 519 E HA -0.173 4.177 4.350 0.000 0.000 0.193 519 E C 2.333 178.882 176.600 -0.085 0.000 0.989 519 E CA 1.639 57.995 56.400 -0.072 0.000 0.800 519 E CB -0.052 29.613 29.700 -0.057 0.000 0.746 519 E HN 0.392 nan 8.360 nan 0.000 0.452 520 S N 0.749 116.396 115.700 -0.087 0.000 2.356 520 S HA -0.123 4.347 4.470 0.000 0.000 0.223 520 S C 1.835 176.390 174.600 -0.075 0.000 1.032 520 S CA 0.830 58.988 58.200 -0.070 0.000 1.005 520 S CB -0.142 63.022 63.200 -0.060 0.000 0.867 520 S HN 0.184 nan 8.310 nan 0.000 0.449 521 R N 1.242 121.690 120.500 -0.087 0.000 2.081 521 R HA 0.022 4.362 4.340 0.000 0.000 0.235 521 R C 2.664 178.927 176.300 -0.062 0.000 1.131 521 R CA 1.171 57.239 56.100 -0.052 0.000 0.960 521 R CB -1.330 28.953 30.300 -0.028 0.000 0.856 521 R HN 0.430 nan 8.270 nan 0.000 0.436 522 S N -0.015 115.638 115.700 -0.079 0.000 2.382 522 S HA -0.091 4.379 4.470 0.000 0.000 0.228 522 S C 2.003 176.491 174.600 -0.186 0.000 1.027 522 S CA 1.472 59.614 58.200 -0.097 0.000 0.991 522 S CB -0.330 62.822 63.200 -0.080 0.000 0.823 522 S HN 0.534 nan 8.310 nan 0.000 0.469 523 G N 0.661 109.317 108.800 -0.241 0.000 2.404 523 G HA2 0.011 3.971 3.960 0.000 0.000 0.215 523 G HA3 0.011 3.971 3.960 0.000 0.000 0.215 523 G C 1.690 176.188 174.900 -0.670 0.000 1.174 523 G CA 0.825 45.625 45.100 -0.500 0.000 0.780 523 G HN 0.662 nan 8.290 nan 0.000 0.537 524 A N 0.939 123.603 122.820 -0.259 0.000 1.940 524 A HA -0.113 4.207 4.320 0.000 0.000 0.219 524 A C 2.008 179.573 177.584 -0.033 0.000 1.176 524 A CA 2.307 54.325 52.037 -0.032 0.000 0.631 524 A CB -0.572 18.454 19.000 0.043 0.000 0.814 524 A HN 0.461 nan 8.150 nan 0.000 0.446 525 D N -1.398 118.951 120.400 -0.084 0.000 2.097 525 D HA -0.107 4.533 4.640 0.000 0.000 0.197 525 D C 1.883 178.149 176.300 -0.058 0.000 0.984 525 D CA 1.872 55.845 54.000 -0.045 0.000 0.826 525 D CB -0.106 40.669 40.800 -0.042 0.000 0.973 525 D HN 0.321 nan 8.370 nan 0.000 0.460 526 T N -0.489 113.971 114.554 -0.155 0.000 2.788 526 T HA -0.112 4.238 4.350 0.000 0.000 0.268 526 T C 1.378 176.066 174.700 -0.020 0.000 1.044 526 T CA 0.848 62.865 62.100 -0.139 0.000 1.139 526 T CB -0.368 68.355 68.868 -0.242 0.000 0.867 526 T HN 0.147 nan 8.240 nan 0.000 0.454 527 F N 1.586 121.538 119.950 0.002 0.000 2.186 527 F HA 0.238 4.765 4.527 0.000 0.000 0.299 527 F C 2.027 177.829 175.800 0.003 0.000 1.090 527 F CA -0.497 57.504 58.000 0.002 0.000 1.307 527 F CB -1.312 37.688 39.000 0.001 0.000 1.019 527 F HN 0.123 nan 8.300 nan 0.000 0.489 528 G N 0.000 108.915 108.800 0.192 0.000 5.446 528 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 528 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 528 G CA 0.000 45.166 45.100 0.110 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925