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 3krd_1_X DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES RS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.733 174.700 0.056 0.000 1.109 301 T CA 0.000 62.124 62.100 0.039 0.000 1.349 301 T CB 0.000 68.889 68.868 0.036 0.000 0.612 302 T N 2.695 117.284 114.554 0.059 0.000 3.032 302 T HA 0.668 5.027 4.350 0.015 0.000 0.312 302 T C -0.983 173.762 174.700 0.074 0.000 1.078 302 T CA -0.537 61.607 62.100 0.074 0.000 1.028 302 T CB 0.857 69.778 68.868 0.088 0.000 1.091 302 T HN 0.498 nan 8.240 nan 0.000 0.457 303 I N 3.159 123.779 120.570 0.084 0.000 2.498 303 I HA 0.681 4.860 4.170 0.015 0.000 0.290 303 I C -0.339 175.841 176.117 0.105 0.000 1.032 303 I CA -1.281 60.073 61.300 0.091 0.000 1.073 303 I CB 2.057 40.114 38.000 0.095 0.000 1.251 303 I HN 0.458 nan 8.210 nan 0.000 0.426 304 V N 2.500 122.480 119.914 0.111 0.000 3.001 304 V HA 1.034 5.163 4.120 0.015 0.000 0.314 304 V C -0.601 175.576 176.094 0.138 0.000 1.099 304 V CA -0.568 61.807 62.300 0.126 0.000 0.989 304 V CB 1.825 33.720 31.823 0.120 0.000 1.040 304 V HN 0.848 nan 8.190 nan 0.000 0.434 305 A N 3.663 126.577 122.820 0.156 0.000 2.488 305 A HA 0.967 5.296 4.320 0.015 0.000 0.298 305 A C -1.170 176.526 177.584 0.186 0.000 1.044 305 A CA -0.538 51.599 52.037 0.166 0.000 0.693 305 A CB 1.667 20.763 19.000 0.159 0.000 1.272 305 A HN 2.241 nan 8.150 nan 0.000 0.402 306 L N -1.205 120.144 121.223 0.210 0.000 2.465 306 L HA 0.762 5.111 4.340 0.015 0.000 0.257 306 L C -0.753 176.283 176.870 0.277 0.000 0.988 306 L CA -0.834 54.158 54.840 0.253 0.000 0.827 306 L CB 1.467 43.723 42.059 0.328 0.000 1.397 306 L HN 0.510 nan 8.230 nan 0.000 0.410 307 K N 1.371 121.941 120.400 0.284 0.000 2.143 307 K HA 0.621 4.950 4.320 0.015 0.000 0.272 307 K C -1.414 175.385 176.600 0.333 0.000 1.001 307 K CA -0.495 55.925 56.287 0.222 0.000 0.915 307 K CB 1.314 33.898 32.500 0.140 0.000 1.047 307 K HN 0.745 nan 8.250 nan 0.000 0.458 308 Y N -0.454 119.947 120.300 0.168 0.000 2.605 308 Y HA 0.548 5.106 4.550 0.014 0.000 0.343 308 Y C -2.952 173.002 175.900 0.089 0.000 1.036 308 Y CA -3.704 54.460 58.100 0.108 0.000 1.065 308 Y CB 0.442 38.952 38.460 0.082 0.000 1.288 308 Y HN 0.386 nan 8.280 nan 0.000 0.481 309 P HA 0.206 nan 4.420 nan 0.000 0.266 309 P C 0.623 177.931 177.300 0.012 0.000 1.215 309 P CA 1.942 65.087 63.100 0.075 0.000 0.763 309 P CB 0.727 32.498 31.700 0.119 0.000 0.806 310 G N 2.064 110.830 108.800 -0.057 0.000 2.162 310 G HA2 -0.029 3.940 3.960 0.015 0.000 0.260 310 G HA3 -0.029 3.940 3.960 0.015 0.000 0.260 310 G C 0.392 175.216 174.900 -0.127 0.000 0.976 310 G CA -0.159 44.941 45.100 -0.000 0.000 0.655 310 G HN 0.962 nan 8.290 nan 0.000 0.533 311 G N -2.295 106.120 108.800 -0.642 0.000 2.548 311 G HA2 0.822 4.791 3.960 0.015 0.000 0.301 311 G HA3 0.822 4.791 3.960 0.015 0.000 0.301 311 G C -0.901 173.606 174.900 -0.656 0.000 1.349 311 G CA 0.543 45.220 45.100 -0.705 0.000 0.792 311 G HN 1.632 nan 8.290 nan 0.000 0.481 312 V N -2.589 117.254 119.914 -0.117 0.000 2.962 312 V HA 0.905 5.034 4.120 0.015 0.000 0.313 312 V C -0.687 175.594 176.094 0.311 0.000 1.099 312 V CA -1.149 61.222 62.300 0.118 0.000 0.971 312 V CB 1.238 33.134 31.823 0.122 0.000 1.028 312 V HN 1.413 nan 8.190 nan 0.000 0.430 313 V N 4.003 124.103 119.914 0.309 0.000 2.789 313 V HA 0.812 4.941 4.120 0.015 0.000 0.311 313 V C -0.787 175.421 176.094 0.189 0.000 1.073 313 V CA -0.608 61.840 62.300 0.246 0.000 0.921 313 V CB 1.944 33.897 31.823 0.217 0.000 1.009 313 V HN 1.139 nan 8.190 nan 0.000 0.426 314 M N 6.089 125.782 119.600 0.155 0.000 2.393 314 M HA 0.887 5.376 4.480 0.015 0.000 0.299 314 M C -1.098 175.268 176.300 0.110 0.000 1.103 314 M CA -0.371 55.013 55.300 0.139 0.000 0.910 314 M CB 1.888 34.575 32.600 0.145 0.000 1.659 314 M HN 0.956 nan 8.290 nan 0.000 0.445 315 A N 2.839 125.720 122.820 0.102 0.000 2.515 315 A HA 0.970 5.299 4.320 0.015 0.000 0.298 315 A C -0.908 176.723 177.584 0.078 0.000 1.059 315 A CA -0.438 51.648 52.037 0.083 0.000 0.698 315 A CB 1.910 20.960 19.000 0.084 0.000 1.289 315 A HN 0.970 nan 8.150 nan 0.000 0.404 316 G N 0.513 109.349 108.800 0.060 0.000 2.619 316 G HA2 0.594 4.563 3.960 0.015 0.000 0.296 316 G HA3 0.594 4.563 3.960 0.015 0.000 0.296 316 G C -1.001 173.927 174.900 0.047 0.000 1.334 316 G CA -0.231 44.901 45.100 0.054 0.000 0.934 316 G HN 0.894 nan 8.290 nan 0.000 0.476 317 D N -0.759 119.667 120.400 0.043 0.000 2.447 317 D HA 0.240 4.889 4.640 0.015 0.000 0.265 317 D C 0.197 176.506 176.300 0.014 0.000 1.250 317 D CA -0.522 53.498 54.000 0.033 0.000 1.046 317 D CB 1.207 42.023 40.800 0.027 0.000 1.095 317 D HN 0.245 nan 8.370 nan 0.000 0.555 318 R N -0.891 119.610 120.500 0.002 0.000 2.535 318 R HA 0.166 4.515 4.340 0.015 0.000 0.323 318 R C 0.660 176.951 176.300 -0.014 0.000 0.979 318 R CA -0.462 55.633 56.100 -0.010 0.000 1.120 318 R CB -0.043 30.246 30.300 -0.019 0.000 1.306 318 R HN 0.470 nan 8.270 nan 0.000 0.540 319 R N 1.108 121.601 120.500 -0.011 0.000 2.531 319 R HA 0.287 4.636 4.340 0.015 0.000 0.273 319 R C -0.572 175.725 176.300 -0.006 0.000 1.070 319 R CA 0.092 56.184 56.100 -0.013 0.000 1.112 319 R CB 0.936 31.226 30.300 -0.016 0.000 1.049 319 R HN -0.025 nan 8.270 nan 0.000 0.508 320 S N 1.534 117.229 115.700 -0.008 0.000 2.571 320 S HA 0.479 4.958 4.470 0.015 0.000 0.284 320 S C -1.228 173.368 174.600 -0.006 0.000 1.128 320 S CA -0.558 57.639 58.200 -0.004 0.000 0.970 320 S CB 1.543 64.742 63.200 -0.003 0.000 1.039 320 S HN 0.743 nan 8.310 nan 0.000 0.485 321 T N 1.512 116.063 114.554 -0.005 0.000 2.907 321 T HA 0.685 5.043 4.350 0.015 0.000 0.292 321 T C -0.969 173.727 174.700 -0.006 0.000 1.043 321 T CA -0.757 61.340 62.100 -0.006 0.000 1.003 321 T CB 1.792 70.658 68.868 -0.004 0.000 1.084 321 T HN 0.484 nan 8.240 nan 0.000 0.483 322 Q N 0.704 120.500 119.800 -0.006 0.000 2.771 322 Q HA 0.547 4.896 4.340 0.015 0.000 0.247 322 Q C 0.620 176.617 176.000 -0.006 0.000 0.986 322 Q CA 0.717 56.516 55.803 -0.006 0.000 0.713 322 Q CB 0.213 28.947 28.738 -0.007 0.000 1.241 322 Q HN 1.454 nan 8.270 nan 0.000 0.488 323 G N 3.140 111.937 108.800 -0.004 0.000 2.536 323 G HA2 -0.423 3.546 3.960 0.015 0.000 0.280 323 G HA3 -0.423 3.546 3.960 0.015 0.000 0.280 323 G C 0.709 175.607 174.900 -0.003 0.000 1.152 323 G CA 0.344 45.442 45.100 -0.003 0.000 0.970 323 G HN 0.619 nan 8.290 nan 0.000 0.549 324 N N 0.456 119.153 118.700 -0.004 0.000 2.424 324 N HA 0.212 4.961 4.740 0.015 0.000 0.178 324 N C 1.027 176.532 175.510 -0.008 0.000 1.060 324 N CA -0.004 53.043 53.050 -0.006 0.000 0.901 324 N CB -0.030 38.453 38.487 -0.006 0.000 0.979 324 N HN 0.453 nan 8.380 nan 0.000 0.451 325 M N 1.238 120.833 119.600 -0.008 0.000 2.217 325 M HA 0.194 4.683 4.480 0.015 0.000 0.354 325 M C -0.325 175.968 176.300 -0.011 0.000 1.225 325 M CA -0.132 55.163 55.300 -0.010 0.000 1.137 325 M CB 1.413 34.008 32.600 -0.008 0.000 1.576 325 M HN -0.072 nan 8.290 nan 0.000 0.461 326 I N 2.159 122.721 120.570 -0.013 0.000 2.396 326 I HA -0.004 4.175 4.170 0.015 0.000 0.289 326 I C 1.026 177.135 176.117 -0.013 0.000 1.056 326 I CA 0.342 61.633 61.300 -0.015 0.000 1.365 326 I CB 1.035 39.023 38.000 -0.020 0.000 1.407 326 I HN 0.830 nan 8.210 nan 0.000 0.509 327 S N 3.222 118.915 115.700 -0.011 0.000 2.526 327 S HA 0.414 4.893 4.470 0.015 0.000 0.220 327 S C 0.513 175.108 174.600 -0.009 0.000 1.017 327 S CA -0.053 58.141 58.200 -0.009 0.000 0.930 327 S CB 0.586 63.782 63.200 -0.007 0.000 0.856 327 S HN 0.696 nan 8.310 nan 0.000 0.497 328 G N 0.249 109.042 108.800 -0.011 0.000 2.718 328 G HA2 0.617 4.586 3.960 0.015 0.000 0.295 328 G HA3 0.617 4.586 3.960 0.015 0.000 0.295 328 G C -0.415 174.475 174.900 -0.018 0.000 1.421 328 G CA -0.949 44.144 45.100 -0.011 0.000 0.902 328 G HN 0.115 nan 8.290 nan 0.000 0.501 329 R N -0.204 120.283 120.500 -0.021 0.000 2.544 329 R HA 0.212 4.560 4.340 0.015 0.000 0.303 329 R C -0.161 176.120 176.300 -0.032 0.000 0.939 329 R CA -0.020 56.060 56.100 -0.032 0.000 1.102 329 R CB 1.403 31.679 30.300 -0.039 0.000 1.440 329 R HN 0.479 nan 8.270 nan 0.000 0.532 330 D N 0.316 120.703 120.400 -0.021 0.000 2.469 330 D HA 0.084 4.733 4.640 0.015 0.000 0.215 330 D C -0.368 175.924 176.300 -0.013 0.000 1.154 330 D CA 0.016 54.007 54.000 -0.016 0.000 0.832 330 D CB 1.126 41.920 40.800 -0.010 0.000 1.008 330 D HN -0.165 nan 8.370 nan 0.000 0.506 331 V N 1.779 121.686 119.914 -0.012 0.000 2.599 331 V HA 0.050 4.179 4.120 0.015 0.000 0.300 331 V C 0.729 176.803 176.094 -0.034 0.000 1.034 331 V CA 0.195 62.488 62.300 -0.012 0.000 1.115 331 V CB 0.502 32.323 31.823 -0.002 0.000 0.934 331 V HN 0.093 nan 8.190 nan 0.000 0.485 332 R N 4.220 124.680 120.500 -0.066 0.000 2.229 332 R HA 0.374 4.723 4.340 0.015 0.000 0.332 332 R C 0.282 176.438 176.300 -0.241 0.000 0.989 332 R CA -0.491 55.522 56.100 -0.146 0.000 0.842 332 R CB 1.318 31.515 30.300 -0.171 0.000 1.119 332 R HN 0.678 nan 8.270 nan 0.000 0.456 333 K N 0.935 121.220 120.400 -0.191 0.000 2.355 333 K HA 0.157 4.486 4.320 0.015 0.000 0.198 333 K C 0.095 176.592 176.600 -0.171 0.000 1.039 333 K CA 0.164 56.366 56.287 -0.141 0.000 1.075 333 K CB 1.056 33.552 32.500 -0.006 0.000 0.870 333 K HN 0.176 nan 8.250 nan 0.000 0.540 334 V N 2.263 122.026 119.914 -0.253 0.000 2.370 334 V HA 0.290 4.419 4.120 0.015 0.000 0.283 334 V C -0.972 174.993 176.094 -0.215 0.000 1.023 334 V CA -0.812 61.425 62.300 -0.106 0.000 0.857 334 V CB 0.288 32.104 31.823 -0.010 0.000 0.985 334 V HN 0.060 nan 8.190 nan 0.000 0.443 335 Y N 3.766 124.117 120.300 0.085 0.000 2.446 335 Y HA 0.587 5.146 4.550 0.015 0.000 0.338 335 Y C 0.335 176.289 175.900 0.089 0.000 1.055 335 Y CA -0.943 57.205 58.100 0.081 0.000 1.101 335 Y CB 1.765 40.278 38.460 0.087 0.000 1.221 335 Y HN 0.437 nan 8.280 nan 0.000 0.460 336 I N 2.913 123.622 120.570 0.231 0.000 2.308 336 I HA 0.044 4.223 4.170 0.015 0.000 0.293 336 I C 0.554 176.764 176.117 0.155 0.000 1.078 336 I CA 0.221 61.615 61.300 0.156 0.000 1.292 336 I CB 0.957 39.013 38.000 0.094 0.000 1.423 336 I HN 0.861 nan 8.210 nan 0.000 0.493 337 T N 3.893 118.539 114.554 0.153 0.000 2.851 337 T HA -0.036 4.323 4.350 0.015 0.000 0.262 337 T C 0.252 174.967 174.700 0.025 0.000 1.043 337 T CA 0.855 63.011 62.100 0.092 0.000 1.140 337 T CB -0.121 68.819 68.868 0.119 0.000 0.872 337 T HN 0.809 nan 8.240 nan 0.000 0.446 338 D N -0.745 119.684 120.400 0.049 0.000 2.759 338 D HA 0.200 4.849 4.640 0.015 0.000 0.321 338 D C -0.237 176.075 176.300 0.020 0.000 1.267 338 D CA -0.691 53.329 54.000 0.033 0.000 0.933 338 D CB 0.065 40.890 40.800 0.041 0.000 1.431 338 D HN -0.274 nan 8.370 nan 0.000 0.504 339 D N -1.264 119.121 120.400 -0.024 0.000 2.265 339 D HA -0.137 4.512 4.640 0.015 0.000 0.208 339 D C 0.184 176.211 176.300 -0.456 0.000 0.977 339 D CA 1.438 55.298 54.000 -0.235 0.000 0.871 339 D CB 0.090 40.711 40.800 -0.300 0.000 0.925 339 D HN 0.369 nan 8.370 nan 0.000 0.485 340 Y N -0.555 119.811 120.300 0.110 0.000 2.719 340 Y HA 0.223 4.782 4.550 0.015 0.000 0.251 340 Y C -0.023 175.991 175.900 0.190 0.000 1.159 340 Y CA -0.262 57.927 58.100 0.147 0.000 1.166 340 Y CB 0.934 39.504 38.460 0.184 0.000 1.219 340 Y HN -0.300 nan 8.280 nan 0.000 0.551 341 T N 0.337 115.046 114.554 0.258 0.000 2.916 341 T HA 0.849 5.207 4.350 0.015 0.000 0.305 341 T C -0.858 173.978 174.700 0.226 0.000 1.119 341 T CA -0.788 61.482 62.100 0.283 0.000 1.008 341 T CB 2.025 71.070 68.868 0.293 0.000 1.129 341 T HN 0.080 nan 8.240 nan 0.000 0.480 342 A N 1.573 124.542 122.820 0.248 0.000 2.475 342 A HA 0.897 5.226 4.320 0.015 0.000 0.301 342 A C -0.563 177.172 177.584 0.252 0.000 1.059 342 A CA -0.797 51.376 52.037 0.227 0.000 0.710 342 A CB 1.734 20.846 19.000 0.187 0.000 1.288 342 A HN 0.695 nan 8.150 nan 0.000 0.408 343 T N 0.587 115.298 114.554 0.263 0.000 2.861 343 T HA 0.704 5.063 4.350 0.015 0.000 0.287 343 T C -0.057 174.797 174.700 0.257 0.000 1.003 343 T CA -0.130 62.114 62.100 0.240 0.000 0.977 343 T CB 1.867 70.869 68.868 0.224 0.000 0.996 343 T HN 1.261 nan 8.240 nan 0.000 0.448 344 G N 2.160 111.077 108.800 0.195 0.000 2.609 344 G HA2 0.725 4.694 3.960 0.015 0.000 0.308 344 G HA3 0.725 4.694 3.960 0.015 0.000 0.308 344 G C -1.020 173.971 174.900 0.153 0.000 1.369 344 G CA -0.611 44.595 45.100 0.176 0.000 0.958 344 G HN 0.732 nan 8.290 nan 0.000 0.499 345 I N 1.349 122.017 120.570 0.162 0.000 2.545 345 I HA 0.682 4.861 4.170 0.015 0.000 0.292 345 I C 0.282 176.449 176.117 0.084 0.000 1.040 345 I CA -1.030 60.340 61.300 0.117 0.000 1.068 345 I CB 2.283 40.355 38.000 0.121 0.000 1.251 345 I HN 0.578 nan 8.210 nan 0.000 0.424 346 A N 3.613 126.468 122.820 0.058 0.000 2.350 346 A HA 1.016 5.344 4.320 0.015 0.000 0.318 346 A C 0.196 177.783 177.584 0.007 0.000 1.132 346 A CA 0.041 52.101 52.037 0.039 0.000 0.811 346 A CB 1.426 20.455 19.000 0.048 0.000 1.313 346 A HN 1.211 nan 8.150 nan 0.000 0.454 347 G N -0.815 107.984 108.800 -0.001 0.000 2.418 347 G HA2 0.071 4.040 3.960 0.015 0.000 0.206 347 G HA3 0.071 4.040 3.960 0.015 0.000 0.206 347 G C -0.081 174.795 174.900 -0.040 0.000 1.202 347 G CA -0.174 44.911 45.100 -0.024 0.000 1.061 347 G HN 1.395 nan 8.290 nan 0.000 0.563 348 T N 2.145 116.657 114.554 -0.070 0.000 2.761 348 T HA 0.464 4.823 4.350 0.015 0.000 0.287 348 T C 1.812 176.461 174.700 -0.084 0.000 0.931 348 T CA 1.136 63.191 62.100 -0.074 0.000 1.164 348 T CB 0.986 69.800 68.868 -0.090 0.000 0.876 348 T HN 1.674 nan 8.240 nan 0.000 0.534 349 A N 4.433 127.225 122.820 -0.047 0.000 1.884 349 A HA -0.133 4.196 4.320 0.015 0.000 0.219 349 A C 2.592 180.151 177.584 -0.043 0.000 1.197 349 A CA 2.106 54.126 52.037 -0.028 0.000 0.637 349 A CB -1.177 17.819 19.000 -0.007 0.000 0.827 349 A HN 0.937 nan 8.150 nan 0.000 0.450 350 A N -0.820 121.968 122.820 -0.052 0.000 1.892 350 A HA -0.076 4.252 4.320 0.015 0.000 0.218 350 A C 2.272 179.794 177.584 -0.103 0.000 1.188 350 A CA 2.213 54.216 52.037 -0.056 0.000 0.631 350 A CB -1.084 17.886 19.000 -0.050 0.000 0.822 350 A HN 0.546 nan 8.150 nan 0.000 0.447 351 V N -0.292 119.514 119.914 -0.180 0.000 2.358 351 V HA -0.186 3.942 4.120 0.015 0.000 0.246 351 V C 3.043 178.865 176.094 -0.452 0.000 1.047 351 V CA 1.780 63.865 62.300 -0.358 0.000 1.035 351 V CB -1.407 30.134 31.823 -0.470 0.000 0.658 351 V HN 0.630 nan 8.190 nan 0.000 0.452 352 A N 0.130 122.774 122.820 -0.294 0.000 1.892 352 A HA -0.192 4.137 4.320 0.015 0.000 0.218 352 A C 2.411 179.975 177.584 -0.033 0.000 1.188 352 A CA 2.366 54.308 52.037 -0.157 0.000 0.631 352 A CB -0.797 18.181 19.000 -0.038 0.000 0.822 352 A HN 0.341 nan 8.150 nan 0.000 0.447 353 V N -0.018 119.888 119.914 -0.014 0.000 2.295 353 V HA -0.271 3.858 4.120 0.015 0.000 0.246 353 V C 2.542 178.610 176.094 -0.045 0.000 1.049 353 V CA 2.302 64.602 62.300 0.000 0.000 1.024 353 V CB -0.768 31.082 31.823 0.045 0.000 0.648 353 V HN 0.800 nan 8.190 nan 0.000 0.447 354 E N -0.234 119.958 120.200 -0.013 0.000 2.058 354 E HA -0.248 4.111 4.350 0.015 0.000 0.194 354 E C 2.198 178.895 176.600 0.161 0.000 0.997 354 E CA 1.627 58.054 56.400 0.045 0.000 0.801 354 E CB -0.167 29.561 29.700 0.045 0.000 0.746 354 E HN 0.465 nan 8.360 nan 0.000 0.450 355 F N 0.980 120.878 119.950 -0.088 0.000 2.069 355 F HA -0.165 4.371 4.527 0.015 0.000 0.298 355 F C 2.548 178.285 175.800 -0.104 0.000 1.113 355 F CA 1.176 59.115 58.000 -0.100 0.000 1.214 355 F CB -1.374 37.551 39.000 -0.125 0.000 0.978 355 F HN 0.146 nan 8.300 nan 0.000 0.474 356 A N -0.420 122.417 122.820 0.027 0.000 1.908 356 A HA -0.231 4.098 4.320 0.015 0.000 0.218 356 A C 2.394 179.876 177.584 -0.170 0.000 1.181 356 A CA 1.914 53.849 52.037 -0.171 0.000 0.627 356 A CB -0.794 17.774 19.000 -0.719 0.000 0.818 356 A HN 0.328 nan 8.150 nan 0.000 0.445 357 R N -1.144 119.246 120.500 -0.183 0.000 2.062 357 R HA -0.088 4.261 4.340 0.015 0.000 0.231 357 R C 2.074 178.350 176.300 -0.040 0.000 1.136 357 R CA 1.555 57.586 56.100 -0.115 0.000 0.948 357 R CB -0.428 29.821 30.300 -0.086 0.000 0.845 357 R HN 0.414 nan 8.270 nan 0.000 0.430 358 L N 0.012 121.234 121.223 -0.002 0.000 2.017 358 L HA -0.196 4.153 4.340 0.015 0.000 0.208 358 L C 2.005 178.884 176.870 0.014 0.000 1.073 358 L CA 1.792 56.632 54.840 0.001 0.000 0.745 358 L CB -1.007 41.060 42.059 0.013 0.000 0.894 358 L HN 0.240 nan 8.230 nan 0.000 0.432 359 Y N 0.372 120.598 120.300 -0.123 0.000 2.114 359 Y HA -0.330 4.229 4.550 0.015 0.000 0.282 359 Y C 2.406 178.257 175.900 -0.081 0.000 1.165 359 Y CA 1.901 59.921 58.100 -0.133 0.000 1.148 359 Y CB -0.887 37.477 38.460 -0.160 0.000 0.972 359 Y HN 0.272 nan 8.280 nan 0.000 0.504 360 A N -0.944 121.807 122.820 -0.115 0.000 1.902 360 A HA -0.144 4.185 4.320 0.015 0.000 0.217 360 A C 2.443 179.954 177.584 -0.122 0.000 1.181 360 A CA 1.972 53.909 52.037 -0.167 0.000 0.623 360 A CB -1.308 17.653 19.000 -0.065 0.000 0.818 360 A HN 0.335 nan 8.150 nan 0.000 0.443 361 V N 0.087 119.958 119.914 -0.073 0.000 2.295 361 V HA -0.287 3.842 4.120 0.015 0.000 0.246 361 V C 2.564 178.642 176.094 -0.027 0.000 1.049 361 V CA 2.385 64.660 62.300 -0.041 0.000 1.024 361 V CB -0.711 31.085 31.823 -0.045 0.000 0.648 361 V HN 0.832 nan 8.190 nan 0.000 0.447 362 E N -0.274 119.888 120.200 -0.062 0.000 2.118 362 E HA -0.264 4.095 4.350 0.015 0.000 0.195 362 E C 2.127 178.726 176.600 -0.003 0.000 0.992 362 E CA 1.406 57.791 56.400 -0.024 0.000 0.804 362 E CB -0.103 29.571 29.700 -0.043 0.000 0.741 362 E HN 0.392 nan 8.360 nan 0.000 0.458 363 L N 1.243 122.376 121.223 -0.151 0.000 2.027 363 L HA -0.131 4.218 4.340 0.015 0.000 0.206 363 L C 2.409 179.283 176.870 0.006 0.000 1.074 363 L CA 2.099 56.852 54.840 -0.145 0.000 0.745 363 L CB -0.669 41.198 42.059 -0.320 0.000 0.898 363 L HN 0.252 nan 8.230 nan 0.000 0.433 364 E N -1.961 118.245 120.200 0.009 0.000 2.274 364 E HA -0.257 4.102 4.350 0.015 0.000 0.194 364 E C 2.128 178.782 176.600 0.089 0.000 0.996 364 E CA 0.645 57.073 56.400 0.046 0.000 0.840 364 E CB 0.006 29.722 29.700 0.026 0.000 0.772 364 E HN 0.571 nan 8.360 nan 0.000 0.491 365 H N -0.899 118.176 119.070 0.008 0.000 2.357 365 H HA -0.167 4.398 4.556 0.015 0.000 0.301 365 H C 1.648 176.991 175.328 0.025 0.000 1.082 365 H CA 2.071 58.125 56.048 0.010 0.000 1.342 365 H CB -0.284 29.483 29.762 0.009 0.000 1.389 365 H HN 0.298 nan 8.280 nan 0.000 0.511 366 Y N 1.024 121.312 120.300 -0.019 0.000 2.163 366 Y HA -0.155 4.404 4.550 0.015 0.000 0.288 366 Y C 2.663 178.512 175.900 -0.086 0.000 1.136 366 Y CA 2.025 60.080 58.100 -0.074 0.000 1.147 366 Y CB -0.161 38.277 38.460 -0.037 0.000 0.987 366 Y HN 0.362 nan 8.280 nan 0.000 0.509 367 E N 0.133 120.398 120.200 0.109 0.000 2.038 367 E HA -0.283 4.075 4.350 0.015 0.000 0.195 367 E C 2.072 178.632 176.600 -0.066 0.000 1.000 367 E CA 1.769 58.198 56.400 0.049 0.000 0.803 367 E CB -0.059 29.686 29.700 0.076 0.000 0.750 367 E HN 0.428 nan 8.360 nan 0.000 0.448 368 K N -0.109 120.241 120.400 -0.084 0.000 2.057 368 K HA -0.152 4.177 4.320 0.015 0.000 0.207 368 K C 2.096 178.592 176.600 -0.173 0.000 1.049 368 K CA 0.885 57.109 56.287 -0.105 0.000 0.931 368 K CB -0.103 32.346 32.500 -0.085 0.000 0.714 368 K HN 0.076 nan 8.250 nan 0.000 0.440 369 L N 1.196 122.250 121.223 -0.281 0.000 2.056 369 L HA -0.137 4.212 4.340 0.015 0.000 0.207 369 L C 1.618 178.305 176.870 -0.305 0.000 1.078 369 L CA 1.867 56.513 54.840 -0.324 0.000 0.749 369 L CB -0.236 41.550 42.059 -0.456 0.000 0.901 369 L HN 0.138 nan 8.230 nan 0.000 0.433 370 E N -1.247 118.715 120.200 -0.398 0.000 2.481 370 E HA 0.220 4.579 4.350 0.015 0.000 0.198 370 E C 1.567 178.061 176.600 -0.177 0.000 1.027 370 E CA 0.677 56.869 56.400 -0.346 0.000 0.900 370 E CB 0.190 29.524 29.700 -0.611 0.000 0.993 370 E HN 0.417 nan 8.360 nan 0.000 0.482 371 G N 1.138 109.860 108.800 -0.129 0.000 2.189 371 G HA2 -0.285 3.684 3.960 0.015 0.000 0.267 371 G HA3 -0.285 3.684 3.960 0.015 0.000 0.267 371 G C 0.285 175.179 174.900 -0.009 0.000 0.975 371 G CA 0.749 45.815 45.100 -0.056 0.000 0.644 371 G HN 0.319 nan 8.290 nan 0.000 0.537 372 V N 0.364 120.283 119.914 0.008 0.000 2.971 372 V HA 0.782 4.911 4.120 0.015 0.000 0.309 372 V C -2.401 173.783 176.094 0.150 0.000 1.130 372 V CA -1.825 60.520 62.300 0.074 0.000 0.964 372 V CB 2.424 34.290 31.823 0.071 0.000 1.029 372 V HN 0.030 nan 8.190 nan 0.000 0.427 373 P HA 0.270 nan 4.420 nan 0.000 0.272 373 P C -0.866 176.508 177.300 0.122 0.000 1.230 373 P CA -0.348 62.848 63.100 0.160 0.000 0.788 373 P CB 0.396 32.183 31.700 0.146 0.000 0.949 374 L N 1.863 123.091 121.223 0.009 0.000 2.461 374 L HA 0.172 4.521 4.340 0.015 0.000 0.272 374 L C 0.917 177.706 176.870 -0.135 0.000 1.197 374 L CA 0.569 55.261 54.840 -0.247 0.000 0.836 374 L CB -0.306 41.491 42.059 -0.437 0.000 1.105 374 L HN 0.509 nan 8.230 nan 0.000 0.477 375 T N 0.286 114.740 114.554 -0.166 0.000 2.802 375 T HA 0.022 4.381 4.350 0.015 0.000 0.305 375 T C 1.161 175.823 174.700 -0.063 0.000 1.053 375 T CA -0.067 61.964 62.100 -0.114 0.000 1.058 375 T CB 0.099 68.891 68.868 -0.126 0.000 0.988 375 T HN 0.422 nan 8.240 nan 0.000 0.539 376 F N 1.720 121.611 119.950 -0.098 0.000 2.161 376 F HA 0.014 4.550 4.527 0.015 0.000 0.300 376 F C 2.568 178.295 175.800 -0.121 0.000 1.089 376 F CA 1.582 59.538 58.000 -0.073 0.000 1.282 376 F CB -1.027 37.942 39.000 -0.051 0.000 1.010 376 F HN 0.781 nan 8.300 nan 0.000 0.485 377 A N 0.017 122.744 122.820 -0.154 0.000 1.902 377 A HA -0.053 4.276 4.320 0.015 0.000 0.217 377 A C 2.527 179.897 177.584 -0.357 0.000 1.181 377 A CA 1.625 53.492 52.037 -0.284 0.000 0.623 377 A CB -1.752 17.156 19.000 -0.153 0.000 0.818 377 A HN 0.475 nan 8.150 nan 0.000 0.443 378 G N -0.306 108.326 108.800 -0.279 0.000 2.422 378 G HA2 -0.225 3.744 3.960 0.015 0.000 0.218 378 G HA3 -0.225 3.744 3.960 0.015 0.000 0.218 378 G C 1.660 176.380 174.900 -0.300 0.000 1.146 378 G CA 1.088 46.018 45.100 -0.284 0.000 0.769 378 G HN 0.586 nan 8.290 nan 0.000 0.547 379 K N -0.092 120.109 120.400 -0.332 0.000 2.057 379 K HA 0.032 4.361 4.320 0.015 0.000 0.207 379 K C 2.410 178.876 176.600 -0.224 0.000 1.049 379 K CA 0.919 57.055 56.287 -0.252 0.000 0.931 379 K CB -0.233 32.091 32.500 -0.292 0.000 0.714 379 K HN 0.327 nan 8.250 nan 0.000 0.440 380 I N 1.370 121.654 120.570 -0.476 0.000 2.179 380 I HA -0.312 3.867 4.170 0.015 0.000 0.242 380 I C 2.283 178.181 176.117 -0.365 0.000 1.088 380 I CA 1.169 62.197 61.300 -0.453 0.000 1.357 380 I CB -0.389 37.119 38.000 -0.820 0.000 1.051 380 I HN 0.212 nan 8.210 nan 0.000 0.409 381 N N 0.950 119.402 118.700 -0.413 0.000 2.104 381 N HA -0.193 4.556 4.740 0.015 0.000 0.190 381 N C 1.966 177.396 175.510 -0.133 0.000 1.024 381 N CA 1.412 54.305 53.050 -0.262 0.000 0.853 381 N CB -0.016 38.347 38.487 -0.206 0.000 1.008 381 N HN 0.065 nan 8.380 nan 0.000 0.424 382 R N -0.021 120.410 120.500 -0.114 0.000 2.081 382 R HA -0.089 4.260 4.340 0.015 0.000 0.235 382 R C 1.930 178.174 176.300 -0.092 0.000 1.131 382 R CA 0.630 56.699 56.100 -0.050 0.000 0.960 382 R CB -1.130 29.177 30.300 0.013 0.000 0.856 382 R HN 0.327 nan 8.270 nan 0.000 0.436 383 L N 0.718 121.832 121.223 -0.182 0.000 2.056 383 L HA -0.001 4.348 4.340 0.015 0.000 0.207 383 L C 2.203 178.814 176.870 -0.431 0.000 1.078 383 L CA 1.896 56.390 54.840 -0.576 0.000 0.749 383 L CB -0.870 40.615 42.059 -0.955 0.000 0.901 383 L HN 0.123 nan 8.230 nan 0.000 0.433 384 A N -0.291 122.475 122.820 -0.091 0.000 1.902 384 A HA -0.202 4.127 4.320 0.015 0.000 0.217 384 A C 2.296 179.891 177.584 0.020 0.000 1.181 384 A CA 2.102 54.228 52.037 0.148 0.000 0.623 384 A CB -0.861 18.355 19.000 0.360 0.000 0.818 384 A HN 0.496 nan 8.150 nan 0.000 0.443 385 I N -1.138 119.411 120.570 -0.036 0.000 2.226 385 I HA -0.302 3.877 4.170 0.015 0.000 0.245 385 I C 2.737 178.790 176.117 -0.106 0.000 1.100 385 I CA 1.835 63.110 61.300 -0.043 0.000 1.374 385 I CB -0.233 37.742 38.000 -0.043 0.000 1.057 385 I HN 0.447 nan 8.210 nan 0.000 0.413 386 M N 0.217 119.681 119.600 -0.227 0.000 2.117 386 M HA -0.201 4.288 4.480 0.015 0.000 0.262 386 M C 2.300 178.374 176.300 -0.377 0.000 1.065 386 M CA 1.767 56.836 55.300 -0.385 0.000 1.114 386 M CB 0.031 32.248 32.600 -0.639 0.000 1.361 386 M HN 0.041 nan 8.290 nan 0.000 0.408 387 V N 0.242 119.968 119.914 -0.314 0.000 2.343 387 V HA -0.271 3.858 4.120 0.015 0.000 0.247 387 V C 2.369 178.492 176.094 0.050 0.000 1.051 387 V CA 2.145 64.412 62.300 -0.055 0.000 1.036 387 V CB -0.903 30.914 31.823 -0.010 0.000 0.654 387 V HN 0.513 nan 8.190 nan 0.000 0.451 388 R N 1.501 122.018 120.500 0.028 0.000 2.083 388 R HA -0.127 4.221 4.340 0.015 0.000 0.237 388 R C 2.203 178.528 176.300 0.042 0.000 1.137 388 R CA 2.098 58.227 56.100 0.048 0.000 0.951 388 R CB -1.344 28.983 30.300 0.046 0.000 0.851 388 R HN 0.436 nan 8.270 nan 0.000 0.434 389 G N -0.596 108.215 108.800 0.020 0.000 2.479 389 G HA2 -0.305 3.664 3.960 0.015 0.000 0.220 389 G HA3 -0.305 3.664 3.960 0.015 0.000 0.220 389 G C 1.282 176.223 174.900 0.069 0.000 1.115 389 G CA 0.964 46.082 45.100 0.029 0.000 0.757 389 G HN 0.477 nan 8.290 nan 0.000 0.560 390 N N -0.502 118.271 118.700 0.120 0.000 2.280 390 N HA 0.087 4.836 4.740 0.015 0.000 0.192 390 N C 1.812 177.377 175.510 0.092 0.000 1.109 390 N CA -0.234 52.907 53.050 0.152 0.000 0.855 390 N CB -0.035 38.643 38.487 0.319 0.000 0.974 390 N HN 0.140 nan 8.380 nan 0.000 0.482 391 L N 0.849 122.116 121.223 0.074 0.000 1.997 391 L HA -0.152 4.197 4.340 0.015 0.000 0.216 391 L C 2.049 178.941 176.870 0.036 0.000 1.074 391 L CA 2.175 57.047 54.840 0.053 0.000 0.763 391 L CB -1.210 40.876 42.059 0.045 0.000 0.890 391 L HN 0.215 nan 8.230 nan 0.000 0.434 392 A N -0.736 122.102 122.820 0.031 0.000 1.883 392 A HA -0.184 4.145 4.320 0.015 0.000 0.217 392 A C 2.447 180.041 177.584 0.016 0.000 1.186 392 A CA 2.384 54.434 52.037 0.021 0.000 0.624 392 A CB -1.320 17.692 19.000 0.019 0.000 0.822 392 A HN 0.621 nan 8.150 nan 0.000 0.444 393 A N -0.338 122.494 122.820 0.019 0.000 1.933 393 A HA 0.158 4.487 4.320 0.015 0.000 0.218 393 A C 2.490 180.073 177.584 -0.002 0.000 1.175 393 A CA 2.093 54.134 52.037 0.008 0.000 0.628 393 A CB -0.994 18.011 19.000 0.009 0.000 0.814 393 A HN 1.136 nan 8.150 nan 0.000 0.444 394 A N -0.354 122.470 122.820 0.006 0.000 1.940 394 A HA -0.153 4.176 4.320 0.015 0.000 0.219 394 A C 2.200 179.784 177.584 -0.001 0.000 1.176 394 A CA 1.815 53.851 52.037 -0.001 0.000 0.631 394 A CB -0.570 18.440 19.000 0.016 0.000 0.814 394 A HN 0.550 nan 8.150 nan 0.000 0.446 395 M N -1.037 118.567 119.600 0.005 0.000 2.374 395 M HA -0.128 4.361 4.480 0.015 0.000 0.264 395 M C 1.643 177.943 176.300 -0.000 0.000 1.067 395 M CA 1.035 56.337 55.300 0.004 0.000 1.103 395 M CB -0.204 32.401 32.600 0.007 0.000 1.402 395 M HN 0.452 nan 8.290 nan 0.000 0.444 396 Q N -0.197 119.602 119.800 -0.003 0.000 2.280 396 Q HA 0.160 4.509 4.340 0.015 0.000 0.202 396 Q C 0.818 176.812 176.000 -0.010 0.000 0.903 396 Q CA 0.291 56.091 55.803 -0.005 0.000 0.948 396 Q CB 0.657 29.393 28.738 -0.004 0.000 1.058 396 Q HN 0.709 nan 8.270 nan 0.000 0.493 397 G N 0.683 109.475 108.800 -0.013 0.000 2.148 397 G HA2 -0.216 3.753 3.960 0.015 0.000 0.203 397 G HA3 -0.216 3.753 3.960 0.015 0.000 0.203 397 G C 0.253 175.134 174.900 -0.032 0.000 0.993 397 G CA -0.340 44.749 45.100 -0.019 0.000 0.661 397 G HN 0.335 nan 8.290 nan 0.000 0.518 398 L N 0.490 121.690 121.223 -0.038 0.000 3.062 398 L HA 0.457 4.806 4.340 0.015 0.000 0.255 398 L C 0.905 177.720 176.870 -0.091 0.000 1.274 398 L CA -0.680 54.120 54.840 -0.066 0.000 1.047 398 L CB 0.452 42.472 42.059 -0.064 0.000 1.402 398 L HN 0.257 nan 8.230 nan 0.000 0.550 399 L N 1.892 123.076 121.223 -0.064 0.000 2.455 399 L HA 0.423 4.772 4.340 0.015 0.000 0.272 399 L C 0.254 177.061 176.870 -0.103 0.000 1.174 399 L CA 0.412 55.215 54.840 -0.061 0.000 0.869 399 L CB 0.695 42.741 42.059 -0.022 0.000 1.130 399 L HN 0.174 nan 8.230 nan 0.000 0.474 400 A N 6.891 129.633 122.820 -0.130 0.000 2.385 400 A HA 0.630 4.959 4.320 0.015 0.000 0.290 400 A C -1.194 176.390 177.584 -0.001 0.000 1.094 400 A CA -0.541 51.400 52.037 -0.161 0.000 0.729 400 A CB 0.668 19.369 19.000 -0.498 0.000 1.194 400 A HN 0.678 nan 8.150 nan 0.000 0.442 401 L N 5.032 126.275 121.223 0.034 0.000 2.287 401 L HA 0.515 4.864 4.340 0.015 0.000 0.287 401 L C -2.142 174.778 176.870 0.082 0.000 1.022 401 L CA -1.849 53.041 54.840 0.085 0.000 0.814 401 L CB 2.393 44.507 42.059 0.092 0.000 1.217 401 L HN 0.530 nan 8.230 nan 0.000 0.420 402 P HA 0.395 nan 4.420 nan 0.000 0.283 402 P C -1.451 175.926 177.300 0.127 0.000 1.278 402 P CA -0.714 62.388 63.100 0.003 0.000 0.834 402 P CB 2.589 34.148 31.700 -0.235 0.000 1.150 403 L N 1.335 122.648 121.223 0.151 0.000 2.409 403 L HA 0.554 4.903 4.340 0.015 0.000 0.272 403 L C -1.488 175.522 176.870 0.233 0.000 0.980 403 L CA -0.917 54.068 54.840 0.242 0.000 0.826 403 L CB 1.480 43.651 42.059 0.185 0.000 1.268 403 L HN 0.176 nan 8.230 nan 0.000 0.407 404 L N 4.819 126.238 121.223 0.328 0.000 2.329 404 L HA 0.977 5.326 4.340 0.015 0.000 0.279 404 L C -0.808 176.249 176.870 0.312 0.000 1.014 404 L CA -0.087 54.940 54.840 0.312 0.000 0.814 404 L CB 1.673 43.960 42.059 0.379 0.000 1.257 404 L HN 0.803 nan 8.230 nan 0.000 0.424 405 A N 2.911 125.910 122.820 0.299 0.000 2.422 405 A HA 0.966 5.295 4.320 0.015 0.000 0.302 405 A C -0.504 177.254 177.584 0.290 0.000 1.041 405 A CA 0.144 52.338 52.037 0.261 0.000 0.708 405 A CB 1.530 20.654 19.000 0.206 0.000 1.257 405 A HN 1.064 nan 8.150 nan 0.000 0.414 406 G N -0.612 108.313 108.800 0.209 0.000 2.608 406 G HA2 0.520 4.489 3.960 0.015 0.000 0.291 406 G HA3 0.520 4.489 3.960 0.015 0.000 0.291 406 G C -2.174 172.745 174.900 0.032 0.000 1.425 406 G CA -0.443 44.774 45.100 0.195 0.000 0.787 406 G HN 1.083 nan 8.290 nan 0.000 0.484 407 Y N 0.958 121.254 120.300 -0.007 0.000 2.328 407 Y HA 0.535 5.094 4.550 0.014 0.000 0.336 407 Y C -0.805 174.988 175.900 -0.179 0.000 0.960 407 Y CA -0.873 57.181 58.100 -0.077 0.000 1.134 407 Y CB 2.090 40.605 38.460 0.093 0.000 1.166 407 Y HN 0.432 nan 8.280 nan 0.000 0.464 408 D N 6.994 127.045 120.400 -0.583 0.000 2.422 408 D HA 0.074 4.723 4.640 0.015 0.000 0.227 408 D C 1.359 177.435 176.300 -0.374 0.000 1.190 408 D CA -0.122 53.643 54.000 -0.392 0.000 0.905 408 D CB 0.270 40.831 40.800 -0.399 0.000 1.034 408 D HN 0.731 nan 8.370 nan 0.000 0.507 409 I N 0.948 121.371 120.570 -0.246 0.000 2.423 409 I HA -0.203 3.976 4.170 0.015 0.000 0.254 409 I C 0.525 176.459 176.117 -0.306 0.000 1.151 409 I CA 1.136 62.275 61.300 -0.267 0.000 1.421 409 I CB -0.434 37.293 38.000 -0.456 0.000 1.079 409 I HN 0.226 nan 8.210 nan 0.000 0.431 410 H N 1.632 120.619 119.070 -0.138 0.000 2.538 410 H HA 0.552 5.117 4.556 0.015 0.000 0.286 410 H C 0.845 176.111 175.328 -0.104 0.000 1.035 410 H CA 0.156 56.150 56.048 -0.091 0.000 1.169 410 H CB -0.153 29.576 29.762 -0.054 0.000 1.417 410 H HN 0.461 nan 8.280 nan 0.000 0.567 411 A N 0.441 123.205 122.820 -0.093 0.000 2.322 411 A HA 0.313 4.642 4.320 0.015 0.000 0.269 411 A C 1.561 179.089 177.584 -0.093 0.000 1.094 411 A CA 0.043 52.010 52.037 -0.117 0.000 0.807 411 A CB 0.492 19.356 19.000 -0.227 0.000 1.047 411 A HN 0.470 nan 8.150 nan 0.000 0.487 412 S N 1.142 116.802 115.700 -0.066 0.000 2.363 412 S HA -0.169 4.309 4.470 0.015 0.000 0.218 412 S C 0.635 175.202 174.600 -0.055 0.000 1.035 412 S CA 1.552 59.723 58.200 -0.047 0.000 1.043 412 S CB -0.612 62.568 63.200 -0.034 0.000 0.986 412 S HN 0.846 nan 8.310 nan 0.000 0.423 413 D N 2.741 123.102 120.400 -0.065 0.000 2.317 413 D HA 0.421 5.070 4.640 0.015 0.000 0.234 413 D C -2.040 174.211 176.300 -0.083 0.000 1.112 413 D CA -2.552 51.414 54.000 -0.056 0.000 0.840 413 D CB 1.565 42.339 40.800 -0.043 0.000 1.078 413 D HN -0.038 nan 8.370 nan 0.000 0.486 414 P HA -0.153 nan 4.420 nan 0.000 0.218 414 P C 1.198 178.508 177.300 0.017 0.000 1.148 414 P CA 0.832 63.930 63.100 -0.003 0.000 0.822 414 P CB 0.246 31.989 31.700 0.071 0.000 0.784 415 Q N -0.551 119.252 119.800 0.004 0.000 2.226 415 Q HA -0.066 4.283 4.340 0.015 0.000 0.204 415 Q C 1.561 177.541 176.000 -0.034 0.000 0.975 415 Q CA 1.698 57.506 55.803 0.008 0.000 0.866 415 Q CB -0.540 28.204 28.738 0.010 0.000 0.915 415 Q HN 0.335 nan 8.270 nan 0.000 0.440 416 S N -1.902 113.752 115.700 -0.077 0.000 2.664 416 S HA 0.425 4.904 4.470 0.015 0.000 0.245 416 S C 1.098 175.574 174.600 -0.207 0.000 1.019 416 S CA 0.131 58.267 58.200 -0.107 0.000 0.996 416 S CB 0.718 63.876 63.200 -0.071 0.000 0.878 416 S HN 0.190 nan 8.310 nan 0.000 0.493 417 A N 0.989 123.602 122.820 -0.345 0.000 2.235 417 A HA 0.536 4.865 4.320 0.015 0.000 0.208 417 A C 1.239 178.434 177.584 -0.647 0.000 1.172 417 A CA 0.218 51.881 52.037 -0.623 0.000 0.786 417 A CB -0.888 17.440 19.000 -1.120 0.000 0.804 417 A HN 0.702 nan 8.150 nan 0.000 0.479 418 G N -0.064 108.520 108.800 -0.360 0.000 2.467 418 G HA2 0.495 4.463 3.960 0.015 0.000 0.257 418 G HA3 0.495 4.463 3.960 0.015 0.000 0.257 418 G C -0.163 174.598 174.900 -0.232 0.000 1.227 418 G CA -0.474 44.493 45.100 -0.221 0.000 0.835 418 G HN 0.247 nan 8.290 nan 0.000 0.556 419 R N 0.910 121.276 120.500 -0.224 0.000 2.673 419 R HA 0.481 4.830 4.340 0.015 0.000 0.281 419 R C -1.108 175.195 176.300 0.006 0.000 0.991 419 R CA -0.723 55.252 56.100 -0.208 0.000 0.896 419 R CB 2.288 32.197 30.300 -0.652 0.000 1.201 419 R HN 0.472 nan 8.270 nan 0.000 0.457 420 I N 2.253 122.866 120.570 0.071 0.000 2.478 420 I HA 0.369 4.548 4.170 0.015 0.000 0.287 420 I C -0.693 175.510 176.117 0.143 0.000 1.042 420 I CA -1.013 60.362 61.300 0.126 0.000 1.067 420 I CB 2.426 40.471 38.000 0.076 0.000 1.233 420 I HN 0.105 nan 8.210 nan 0.000 0.431 421 V N 4.651 124.683 119.914 0.195 0.000 2.531 421 V HA 0.463 4.592 4.120 0.015 0.000 0.301 421 V C 0.087 176.226 176.094 0.075 0.000 1.034 421 V CA -0.579 61.782 62.300 0.102 0.000 0.865 421 V CB 1.823 33.696 31.823 0.084 0.000 0.995 421 V HN 0.845 nan 8.190 nan 0.000 0.424 422 S N 3.842 119.509 115.700 -0.055 0.000 2.690 422 S HA 0.890 5.369 4.470 0.015 0.000 0.291 422 S C -0.994 173.486 174.600 -0.199 0.000 1.138 422 S CA -0.575 57.648 58.200 0.039 0.000 1.013 422 S CB 1.567 64.791 63.200 0.039 0.000 1.053 422 S HN 0.379 nan 8.310 nan 0.000 0.539 423 F N 0.404 120.404 119.950 0.083 0.000 2.578 423 F HA 0.438 4.974 4.527 0.014 0.000 0.311 423 F C -0.231 175.603 175.800 0.056 0.000 1.094 423 F CA -0.880 57.172 58.000 0.086 0.000 0.923 423 F CB 1.913 40.958 39.000 0.075 0.000 1.230 423 F HN 0.752 nan 8.300 nan 0.000 0.450 424 D N 1.054 121.575 120.400 0.201 0.000 2.440 424 D HA 0.488 5.137 4.640 0.015 0.000 0.258 424 D C 0.808 177.191 176.300 0.138 0.000 1.092 424 D CA -0.625 53.448 54.000 0.123 0.000 1.016 424 D CB 1.042 41.872 40.800 0.051 0.000 1.141 424 D HN 0.535 nan 8.370 nan 0.000 0.552 425 A N -0.137 122.738 122.820 0.093 0.000 2.076 425 A HA 0.104 4.433 4.320 0.015 0.000 0.220 425 A C 1.918 179.553 177.584 0.085 0.000 1.160 425 A CA 1.717 53.805 52.037 0.086 0.000 0.653 425 A CB -1.065 17.968 19.000 0.056 0.000 0.801 425 A HN 0.682 nan 8.150 nan 0.000 0.455 426 A N -2.130 120.736 122.820 0.076 0.000 2.275 426 A HA 0.444 4.773 4.320 0.015 0.000 0.212 426 A C 1.684 179.324 177.584 0.094 0.000 1.201 426 A CA 1.072 53.149 52.037 0.066 0.000 0.843 426 A CB -0.671 18.351 19.000 0.038 0.000 0.873 426 A HN 1.786 nan 8.150 nan 0.000 0.492 427 G N -1.597 107.291 108.800 0.146 0.000 2.175 427 G HA2 -0.051 3.917 3.960 0.015 0.000 0.244 427 G HA3 -0.051 3.917 3.960 0.015 0.000 0.244 427 G C 0.699 175.763 174.900 0.274 0.000 0.982 427 G CA 0.096 45.331 45.100 0.224 0.000 0.641 427 G HN 1.418 nan 8.290 nan 0.000 0.527 428 G N 0.780 109.660 108.800 0.133 0.000 2.365 428 G HA2 0.451 4.420 3.960 0.015 0.000 0.249 428 G HA3 0.451 4.420 3.960 0.015 0.000 0.249 428 G C 0.614 175.498 174.900 -0.026 0.000 1.288 428 G CA 0.349 45.439 45.100 -0.017 0.000 0.887 428 G HN 0.941 nan 8.290 nan 0.000 0.524 429 W N 1.831 123.009 121.300 -0.203 0.000 2.647 429 W HA 0.688 5.357 4.660 0.014 0.000 0.353 429 W C -0.944 175.373 176.519 -0.337 0.000 1.080 429 W CA -1.710 55.326 57.345 -0.516 0.000 1.208 429 W CB 1.429 30.446 29.460 -0.737 0.000 1.396 429 W HN 0.448 nan 8.180 nan 0.000 0.573 430 N N 1.070 119.696 118.700 -0.123 0.000 2.478 430 N HA 0.331 5.080 4.740 0.015 0.000 0.291 430 N C -1.800 173.736 175.510 0.043 0.000 1.090 430 N CA -0.483 52.512 53.050 -0.091 0.000 0.911 430 N CB 1.657 40.055 38.487 -0.148 0.000 1.546 430 N HN 0.455 nan 8.380 nan 0.000 0.500 431 I N 2.002 122.662 120.570 0.150 0.000 2.421 431 I HA 0.099 4.278 4.170 0.015 0.000 0.291 431 I C 0.510 176.647 176.117 0.034 0.000 1.089 431 I CA -0.345 61.035 61.300 0.134 0.000 1.354 431 I CB 0.454 38.571 38.000 0.195 0.000 1.413 431 I HN 0.555 nan 8.210 nan 0.000 0.513 432 E N 6.299 126.501 120.200 0.003 0.000 2.417 432 E HA -0.031 4.328 4.350 0.015 0.000 0.261 432 E C 0.402 176.963 176.600 -0.064 0.000 1.000 432 E CA 0.521 56.886 56.400 -0.058 0.000 0.919 432 E CB 0.624 30.274 29.700 -0.083 0.000 0.955 432 E HN 0.354 nan 8.360 nan 0.000 0.455 433 E N 3.516 123.664 120.200 -0.087 0.000 2.473 433 E HA 0.029 4.388 4.350 0.015 0.000 0.204 433 E C 0.155 176.696 176.600 -0.098 0.000 0.994 433 E CA 0.216 56.574 56.400 -0.070 0.000 0.945 433 E CB 0.412 30.082 29.700 -0.050 0.000 0.990 433 E HN 0.625 nan 8.360 nan 0.000 0.493 434 E N 0.068 120.157 120.200 -0.186 0.000 2.437 434 E HA 0.143 4.502 4.350 0.015 0.000 0.189 434 E C 0.819 177.191 176.600 -0.380 0.000 1.054 434 E CA 0.312 56.562 56.400 -0.250 0.000 0.874 434 E CB 0.418 29.921 29.700 -0.329 0.000 1.011 434 E HN 0.306 nan 8.360 nan 0.000 0.474 435 G N 1.123 109.750 108.800 -0.287 0.000 2.284 435 G HA2 -0.298 3.671 3.960 0.015 0.000 0.230 435 G HA3 -0.298 3.671 3.960 0.015 0.000 0.230 435 G C -0.070 174.661 174.900 -0.283 0.000 1.021 435 G CA 0.508 45.434 45.100 -0.290 0.000 0.619 435 G HN 0.352 nan 8.290 nan 0.000 0.510 436 Y N -1.604 118.502 120.300 -0.324 0.000 2.670 436 Y HA 0.882 5.442 4.550 0.017 0.000 0.334 436 Y C -0.631 175.215 175.900 -0.089 0.000 1.185 436 Y CA -1.095 56.893 58.100 -0.187 0.000 1.053 436 Y CB 1.102 39.412 38.460 -0.250 0.000 1.298 436 Y HN 0.497 nan 8.280 nan 0.000 0.459 437 Q N 1.262 121.154 119.800 0.154 0.000 2.633 437 Q HA 0.859 5.208 4.340 0.015 0.000 0.289 437 Q C -2.083 174.008 176.000 0.152 0.000 0.940 437 Q CA -0.105 55.756 55.803 0.097 0.000 0.785 437 Q CB 2.405 31.160 28.738 0.029 0.000 1.467 437 Q HN 1.424 nan 8.270 nan 0.000 0.401 438 A N 0.536 123.429 122.820 0.122 0.000 2.606 438 A HA 0.879 5.208 4.320 0.015 0.000 0.293 438 A C -1.702 175.938 177.584 0.093 0.000 1.082 438 A CA -0.177 51.929 52.037 0.115 0.000 0.685 438 A CB 1.821 20.892 19.000 0.117 0.000 1.284 438 A HN 0.853 nan 8.150 nan 0.000 0.408 439 V N 0.021 119.990 119.914 0.092 0.000 3.049 439 V HA 0.905 5.034 4.120 0.015 0.000 0.309 439 V C 0.178 176.314 176.094 0.070 0.000 1.148 439 V CA 1.103 63.452 62.300 0.081 0.000 0.990 439 V CB 1.902 33.787 31.823 0.102 0.000 1.039 439 V HN 2.879 nan 8.190 nan 0.000 0.430 440 G N 3.151 111.983 108.800 0.055 0.000 2.423 440 G HA2 0.029 3.998 3.960 0.015 0.000 0.684 440 G HA3 0.029 3.998 3.960 0.015 0.000 0.684 440 G C 0.513 175.436 174.900 0.039 0.000 1.309 440 G CA 0.328 45.457 45.100 0.048 0.000 0.950 440 G HN 1.986 nan 8.290 nan 0.000 0.587 441 S N -1.254 114.472 115.700 0.043 0.000 2.500 441 S HA 0.187 4.666 4.470 0.015 0.000 0.239 441 S C 1.897 176.546 174.600 0.081 0.000 0.989 441 S CA 1.868 60.096 58.200 0.047 0.000 0.951 441 S CB 0.136 63.368 63.200 0.054 0.000 0.759 441 S HN 2.126 nan 8.310 nan 0.000 0.523 442 G N 0.961 109.826 108.800 0.108 0.000 3.519 442 G HA2 0.262 4.231 3.960 0.015 0.000 0.269 442 G HA3 0.262 4.231 3.960 0.015 0.000 0.269 442 G C 1.150 176.125 174.900 0.125 0.000 1.028 442 G CA 0.290 45.520 45.100 0.217 0.000 0.809 442 G HN 0.593 nan 8.290 nan 0.000 0.521 443 S N 0.380 116.103 115.700 0.039 0.000 2.399 443 S HA -0.130 4.349 4.470 0.015 0.000 0.231 443 S C 2.224 176.811 174.600 -0.022 0.000 1.022 443 S CA 1.041 59.260 58.200 0.031 0.000 0.983 443 S CB -0.285 62.934 63.200 0.030 0.000 0.803 443 S HN 0.305 nan 8.310 nan 0.000 0.480 444 L N 0.085 121.208 121.223 -0.167 0.000 1.989 444 L HA -0.049 4.300 4.340 0.015 0.000 0.211 444 L C 2.274 179.032 176.870 -0.187 0.000 1.071 444 L CA 1.858 56.548 54.840 -0.250 0.000 0.749 444 L CB -0.485 41.291 42.059 -0.472 0.000 0.890 444 L HN 0.250 nan 8.230 nan 0.000 0.431 445 F N 0.285 120.253 119.950 0.029 0.000 2.134 445 F HA -0.171 4.362 4.527 0.011 0.000 0.299 445 F C 2.615 178.431 175.800 0.028 0.000 1.097 445 F CA 1.105 59.120 58.000 0.024 0.000 1.264 445 F CB -1.399 37.609 39.000 0.013 0.000 1.001 445 F HN 0.176 nan 8.300 nan 0.000 0.479 446 A N -0.113 122.827 122.820 0.199 0.000 1.930 446 A HA -0.154 4.175 4.320 0.015 0.000 0.217 446 A C 2.251 179.881 177.584 0.076 0.000 1.175 446 A CA 1.403 53.517 52.037 0.128 0.000 0.627 446 A CB -0.579 18.491 19.000 0.118 0.000 0.815 446 A HN 0.316 nan 8.150 nan 0.000 0.443 447 K N -0.189 120.266 120.400 0.092 0.000 2.057 447 K HA -0.052 4.277 4.320 0.015 0.000 0.206 447 K C 2.262 178.911 176.600 0.081 0.000 1.050 447 K CA 1.425 57.791 56.287 0.131 0.000 0.935 447 K CB -0.143 32.462 32.500 0.175 0.000 0.715 447 K HN 0.414 nan 8.250 nan 0.000 0.439 448 S N 0.367 116.112 115.700 0.075 0.000 2.423 448 S HA -0.119 4.360 4.470 0.015 0.000 0.231 448 S C 1.945 176.570 174.600 0.041 0.000 1.014 448 S CA 1.192 59.433 58.200 0.068 0.000 0.965 448 S CB -0.082 63.167 63.200 0.083 0.000 0.785 448 S HN 0.305 nan 8.310 nan 0.000 0.495 449 S N 1.478 117.200 115.700 0.038 0.000 2.345 449 S HA 0.027 4.506 4.470 0.015 0.000 0.219 449 S C 1.923 176.485 174.600 -0.063 0.000 1.031 449 S CA 0.921 59.133 58.200 0.020 0.000 0.984 449 S CB -0.324 62.908 63.200 0.055 0.000 0.874 449 S HN 0.434 nan 8.310 nan 0.000 0.451 450 M N 1.085 120.579 119.600 -0.177 0.000 2.202 450 M HA -0.113 4.376 4.480 0.015 0.000 0.262 450 M C 2.316 178.325 176.300 -0.485 0.000 1.063 450 M CA 1.459 56.514 55.300 -0.408 0.000 1.097 450 M CB -0.402 31.733 32.600 -0.775 0.000 1.382 450 M HN 0.346 nan 8.290 nan 0.000 0.413 451 K N 0.657 120.854 120.400 -0.338 0.000 2.074 451 K HA -0.180 4.149 4.320 0.015 0.000 0.209 451 K C 1.762 178.378 176.600 0.027 0.000 1.048 451 K CA 1.273 57.532 56.287 -0.047 0.000 0.926 451 K CB 0.157 32.714 32.500 0.095 0.000 0.713 451 K HN 0.121 nan 8.250 nan 0.000 0.444 452 K N 0.189 120.592 120.400 0.005 0.000 2.361 452 K HA 0.036 4.365 4.320 0.015 0.000 0.196 452 K C 1.766 178.382 176.600 0.027 0.000 1.039 452 K CA 0.588 56.892 56.287 0.030 0.000 1.001 452 K CB 0.353 32.869 32.500 0.027 0.000 0.795 452 K HN 0.268 nan 8.250 nan 0.000 0.495 453 L N -1.083 120.146 121.223 0.010 0.000 2.609 453 L HA 0.088 4.437 4.340 0.015 0.000 0.230 453 L C 1.910 178.811 176.870 0.052 0.000 1.087 453 L CA -0.034 54.817 54.840 0.019 0.000 0.874 453 L CB -0.188 41.874 42.059 0.004 0.000 1.114 453 L HN -0.045 nan 8.230 nan 0.000 0.488 454 Y N 1.806 122.059 120.300 -0.079 0.000 2.241 454 Y HA -0.326 4.231 4.550 0.012 0.000 0.286 454 Y C 2.830 178.749 175.900 0.032 0.000 1.166 454 Y CA 1.423 59.510 58.100 -0.022 0.000 1.203 454 Y CB -0.243 38.230 38.460 0.022 0.000 0.977 454 Y HN 0.290 nan 8.280 nan 0.000 0.529 455 S N -0.813 114.871 115.700 -0.027 0.000 2.469 455 S HA -0.216 4.263 4.470 0.015 0.000 0.238 455 S C 1.530 176.060 174.600 -0.117 0.000 0.998 455 S CA 1.255 59.401 58.200 -0.090 0.000 0.957 455 S CB -0.496 62.701 63.200 -0.006 0.000 0.764 455 S HN 0.697 nan 8.310 nan 0.000 0.514 456 Q N 0.614 120.357 119.800 -0.095 0.000 2.432 456 Q HA 0.222 4.571 4.340 0.015 0.000 0.205 456 Q C -0.215 175.723 176.000 -0.103 0.000 0.945 456 Q CA 0.132 55.888 55.803 -0.077 0.000 0.924 456 Q CB 0.085 28.796 28.738 -0.044 0.000 1.016 456 Q HN 0.408 nan 8.270 nan 0.000 0.503 457 V N 2.275 122.083 119.914 -0.177 0.000 2.415 457 V HA 0.001 4.130 4.120 0.015 0.000 0.267 457 V C 1.115 177.133 176.094 -0.127 0.000 1.042 457 V CA 0.978 63.190 62.300 -0.147 0.000 1.000 457 V CB 0.743 32.447 31.823 -0.198 0.000 1.015 457 V HN 0.386 nan 8.190 nan 0.000 0.478 458 T N -0.688 113.830 114.554 -0.060 0.000 3.004 458 T HA 0.272 4.631 4.350 0.015 0.000 0.266 458 T C 0.074 174.785 174.700 0.018 0.000 0.986 458 T CA 0.308 62.392 62.100 -0.027 0.000 0.902 458 T CB 0.293 69.143 68.868 -0.030 0.000 1.118 458 T HN 0.712 nan 8.240 nan 0.000 0.522 459 D N -1.040 119.360 120.400 0.000 0.000 2.792 459 D HA 0.364 5.013 4.640 0.015 0.000 0.335 459 D C 1.283 177.406 176.300 -0.295 0.000 1.353 459 D CA -0.176 53.812 54.000 -0.020 0.000 0.839 459 D CB 0.515 41.294 40.800 -0.036 0.000 1.396 459 D HN -0.028 nan 8.370 nan 0.000 0.479 460 G N -0.463 107.971 108.800 -0.610 0.000 2.418 460 G HA2 -0.268 3.701 3.960 0.015 0.000 0.217 460 G HA3 -0.268 3.701 3.960 0.015 0.000 0.217 460 G C 1.028 175.651 174.900 -0.462 0.000 1.158 460 G CA 1.377 45.851 45.100 -1.043 0.000 0.771 460 G HN 0.595 nan 8.290 nan 0.000 0.545 461 D N 0.446 120.692 120.400 -0.257 0.000 2.117 461 D HA -0.115 4.534 4.640 0.015 0.000 0.198 461 D C 2.881 179.107 176.300 -0.125 0.000 0.982 461 D CA 1.592 55.499 54.000 -0.155 0.000 0.828 461 D CB 0.010 40.746 40.800 -0.107 0.000 0.967 461 D HN 0.384 nan 8.370 nan 0.000 0.464 462 S N -0.993 114.636 115.700 -0.119 0.000 2.387 462 S HA -0.025 4.454 4.470 0.015 0.000 0.226 462 S C 2.258 176.824 174.600 -0.056 0.000 1.026 462 S CA 0.886 59.039 58.200 -0.077 0.000 0.972 462 S CB -0.865 62.296 63.200 -0.065 0.000 0.814 462 S HN 0.294 nan 8.310 nan 0.000 0.477 463 G N 2.258 111.012 108.800 -0.077 0.000 2.421 463 G HA2 -0.119 3.850 3.960 0.015 0.000 0.216 463 G HA3 -0.119 3.850 3.960 0.015 0.000 0.216 463 G C 1.375 176.287 174.900 0.020 0.000 1.171 463 G CA 0.970 46.080 45.100 0.017 0.000 0.775 463 G HN 0.456 nan 8.290 nan 0.000 0.543 464 L N 0.761 121.956 121.223 -0.047 0.000 2.079 464 L HA 0.034 4.383 4.340 0.015 0.000 0.210 464 L C 2.650 179.518 176.870 -0.003 0.000 1.081 464 L CA 2.255 57.086 54.840 -0.016 0.000 0.752 464 L CB -0.566 41.462 42.059 -0.052 0.000 0.896 464 L HN 0.266 nan 8.230 nan 0.000 0.433 465 R N -1.048 119.438 120.500 -0.023 0.000 2.075 465 R HA -0.100 4.249 4.340 0.015 0.000 0.232 465 R C 2.034 178.336 176.300 0.004 0.000 1.126 465 R CA 1.716 57.805 56.100 -0.019 0.000 0.963 465 R CB -0.250 30.028 30.300 -0.037 0.000 0.858 465 R HN 0.365 nan 8.270 nan 0.000 0.435 466 V N 1.326 121.250 119.914 0.017 0.000 2.343 466 V HA -0.211 3.918 4.120 0.015 0.000 0.247 466 V C 2.551 178.677 176.094 0.053 0.000 1.051 466 V CA 1.802 64.124 62.300 0.035 0.000 1.036 466 V CB -0.740 31.119 31.823 0.060 0.000 0.654 466 V HN 0.528 nan 8.190 nan 0.000 0.451 467 A N 0.094 122.955 122.820 0.069 0.000 1.865 467 A HA -0.200 4.129 4.320 0.015 0.000 0.217 467 A C 2.396 180.029 177.584 0.081 0.000 1.191 467 A CA 2.377 54.464 52.037 0.083 0.000 0.623 467 A CB -0.863 18.192 19.000 0.092 0.000 0.826 467 A HN 0.336 nan 8.150 nan 0.000 0.444 468 V N -0.031 119.925 119.914 0.070 0.000 2.407 468 V HA -0.270 3.859 4.120 0.015 0.000 0.248 468 V C 2.505 178.667 176.094 0.112 0.000 1.055 468 V CA 2.369 64.722 62.300 0.088 0.000 1.049 468 V CB -0.758 31.102 31.823 0.061 0.000 0.662 468 V HN 0.777 nan 8.190 nan 0.000 0.455 469 E N 0.105 120.351 120.200 0.076 0.000 2.106 469 E HA -0.173 4.186 4.350 0.015 0.000 0.192 469 E C 2.243 178.927 176.600 0.140 0.000 0.984 469 E CA 1.113 57.568 56.400 0.090 0.000 0.806 469 E CB -0.204 29.513 29.700 0.029 0.000 0.750 469 E HN 0.578 nan 8.360 nan 0.000 0.458 470 A N 0.984 123.864 122.820 0.099 0.000 1.902 470 A HA -0.159 4.170 4.320 0.015 0.000 0.217 470 A C 2.167 179.822 177.584 0.119 0.000 1.181 470 A CA 1.101 53.194 52.037 0.093 0.000 0.623 470 A CB -0.665 18.372 19.000 0.060 0.000 0.818 470 A HN 0.306 nan 8.150 nan 0.000 0.443 471 L N -2.244 119.054 121.223 0.125 0.000 2.083 471 L HA -0.206 4.143 4.340 0.015 0.000 0.209 471 L C 2.594 179.533 176.870 0.115 0.000 1.083 471 L CA 1.822 56.731 54.840 0.115 0.000 0.752 471 L CB -0.634 41.494 42.059 0.114 0.000 0.899 471 L HN 0.600 nan 8.230 nan 0.000 0.433 472 Y N 0.951 121.274 120.300 0.039 0.000 2.181 472 Y HA -0.298 4.257 4.550 0.009 0.000 0.288 472 Y C 2.388 178.293 175.900 0.007 0.000 1.146 472 Y CA 1.763 59.878 58.100 0.025 0.000 1.164 472 Y CB -0.108 38.368 38.460 0.027 0.000 0.982 472 Y HN 0.208 nan 8.280 nan 0.000 0.515 473 D N -0.173 120.309 120.400 0.138 0.000 2.144 473 D HA -0.149 4.500 4.640 0.015 0.000 0.200 473 D C 2.235 178.507 176.300 -0.047 0.000 0.978 473 D CA 1.238 55.266 54.000 0.047 0.000 0.833 473 D CB -0.316 40.549 40.800 0.109 0.000 0.961 473 D HN 0.491 nan 8.370 nan 0.000 0.470 474 A N 1.274 124.109 122.820 0.026 0.000 1.858 474 A HA -0.085 4.243 4.320 0.015 0.000 0.216 474 A C 2.348 179.886 177.584 -0.076 0.000 1.190 474 A CA 2.257 54.333 52.037 0.065 0.000 0.617 474 A CB -0.732 18.342 19.000 0.123 0.000 0.827 474 A HN 0.234 nan 8.150 nan 0.000 0.443 475 A N -0.484 122.263 122.820 -0.122 0.000 1.972 475 A HA -0.183 4.146 4.320 0.015 0.000 0.219 475 A C 1.827 179.252 177.584 -0.265 0.000 1.169 475 A CA 2.069 54.000 52.037 -0.178 0.000 0.635 475 A CB -0.637 18.244 19.000 -0.200 0.000 0.810 475 A HN 0.484 nan 8.150 nan 0.000 0.446 476 D N -0.263 119.929 120.400 -0.347 0.000 2.144 476 D HA -0.120 4.529 4.640 0.015 0.000 0.199 476 D C 1.254 177.357 176.300 -0.329 0.000 0.984 476 D CA 1.405 55.204 54.000 -0.336 0.000 0.834 476 D CB -0.075 40.545 40.800 -0.299 0.000 0.955 476 D HN 0.481 nan 8.370 nan 0.000 0.465 477 D N -1.007 119.103 120.400 -0.484 0.000 2.423 477 D HA -0.014 4.635 4.640 0.015 0.000 0.212 477 D C -0.291 175.690 176.300 -0.533 0.000 1.060 477 D CA 0.098 53.664 54.000 -0.723 0.000 0.872 477 D CB 0.575 40.380 40.800 -1.659 0.000 1.012 477 D HN 0.159 nan 8.370 nan 0.000 0.503 478 D N 0.221 120.444 120.400 -0.296 0.000 2.441 478 D HA 0.044 4.693 4.640 0.015 0.000 0.231 478 D C 1.281 177.558 176.300 -0.039 0.000 1.073 478 D CA -0.365 53.620 54.000 -0.024 0.000 0.850 478 D CB 1.310 42.215 40.800 0.174 0.000 1.062 478 D HN -0.192 nan 8.370 nan 0.000 0.524 479 S N 2.579 118.259 115.700 -0.033 0.000 2.465 479 S HA -0.169 4.310 4.470 0.015 0.000 0.241 479 S C 1.748 176.337 174.600 -0.019 0.000 1.000 479 S CA 0.725 58.903 58.200 -0.036 0.000 0.964 479 S CB -0.161 63.022 63.200 -0.028 0.000 0.763 479 S HN 0.440 nan 8.310 nan 0.000 0.512 480 A N 0.538 123.360 122.820 0.004 0.000 2.251 480 A HA 0.347 4.676 4.320 0.015 0.000 0.209 480 A C 0.882 178.471 177.584 0.008 0.000 1.187 480 A CA 0.222 52.264 52.037 0.009 0.000 0.823 480 A CB -0.219 18.794 19.000 0.022 0.000 0.846 480 A HN 0.444 nan 8.150 nan 0.000 0.486 481 T N 0.334 114.889 114.554 0.002 0.000 2.797 481 T HA 0.528 4.887 4.350 0.015 0.000 0.279 481 T C 0.277 174.958 174.700 -0.031 0.000 0.991 481 T CA -0.025 62.075 62.100 0.000 0.000 0.979 481 T CB 1.558 70.438 68.868 0.020 0.000 0.943 481 T HN 0.307 nan 8.240 nan 0.000 0.444 482 G N 1.568 110.352 108.800 -0.027 0.000 2.338 482 G HA2 0.552 4.521 3.960 0.015 0.000 0.298 482 G HA3 0.552 4.521 3.960 0.015 0.000 0.298 482 G C 0.451 175.320 174.900 -0.053 0.000 1.140 482 G CA -0.583 44.489 45.100 -0.047 0.000 0.860 482 G HN 0.861 nan 8.290 nan 0.000 0.470 483 G N 1.696 110.445 108.800 -0.085 0.000 2.563 483 G HA2 0.561 4.530 3.960 0.015 0.000 0.283 483 G HA3 0.561 4.530 3.960 0.015 0.000 0.283 483 G C -2.419 172.459 174.900 -0.037 0.000 1.309 483 G CA -1.054 43.998 45.100 -0.081 0.000 1.022 483 G HN 0.527 nan 8.290 nan 0.000 0.501 484 P HA 0.137 nan 4.420 nan 0.000 0.267 484 P C -0.852 176.336 177.300 -0.188 0.000 1.205 484 P CA -0.028 63.040 63.100 -0.053 0.000 0.765 484 P CB 0.838 32.667 31.700 0.215 0.000 0.828 485 D N 3.433 123.591 120.400 -0.403 0.000 2.467 485 D HA 0.091 4.740 4.640 0.015 0.000 0.220 485 D C 0.653 176.740 176.300 -0.355 0.000 1.103 485 D CA -0.328 53.498 54.000 -0.291 0.000 0.886 485 D CB 0.547 41.206 40.800 -0.235 0.000 1.025 485 D HN -0.015 nan 8.370 nan 0.000 0.514 486 L N 3.890 125.012 121.223 -0.168 0.000 2.156 486 L HA -0.077 4.272 4.340 0.015 0.000 0.208 486 L C 2.424 179.274 176.870 -0.032 0.000 1.095 486 L CA 0.826 55.635 54.840 -0.051 0.000 0.770 486 L CB -0.545 41.541 42.059 0.046 0.000 0.914 486 L HN 0.343 nan 8.230 nan 0.000 0.439 487 V N -0.491 119.395 119.914 -0.047 0.000 2.343 487 V HA -0.250 3.879 4.120 0.015 0.000 0.247 487 V C 2.391 178.463 176.094 -0.036 0.000 1.051 487 V CA 1.681 63.963 62.300 -0.029 0.000 1.036 487 V CB -0.469 31.336 31.823 -0.030 0.000 0.654 487 V HN 0.419 nan 8.190 nan 0.000 0.451 488 R N -0.363 120.093 120.500 -0.073 0.000 2.312 488 R HA 0.269 4.618 4.340 0.015 0.000 0.205 488 R C 1.485 177.743 176.300 -0.071 0.000 0.904 488 R CA 0.627 56.688 56.100 -0.065 0.000 1.052 488 R CB 0.309 30.564 30.300 -0.076 0.000 1.014 488 R HN 0.563 nan 8.270 nan 0.000 0.503 489 G N 2.056 110.787 108.800 -0.115 0.000 2.198 489 G HA2 -0.263 3.706 3.960 0.015 0.000 0.257 489 G HA3 -0.263 3.706 3.960 0.015 0.000 0.257 489 G C -0.019 174.780 174.900 -0.167 0.000 1.042 489 G CA -0.028 45.047 45.100 -0.042 0.000 0.791 489 G HN 0.240 nan 8.290 nan 0.000 0.502 490 I N -0.265 120.027 120.570 -0.464 0.000 2.354 490 I HA 0.684 4.863 4.170 0.015 0.000 0.292 490 I C 0.062 175.775 176.117 -0.673 0.000 0.989 490 I CA -0.890 60.205 61.300 -0.342 0.000 1.188 490 I CB 0.994 38.878 38.000 -0.193 0.000 1.342 490 I HN -0.011 nan 8.210 nan 0.000 0.457 491 F N 5.511 125.468 119.950 0.011 0.000 2.611 491 F HA 0.578 5.113 4.527 0.013 0.000 0.324 491 F C -2.269 173.540 175.800 0.015 0.000 1.061 491 F CA -2.486 55.525 58.000 0.019 0.000 0.954 491 F CB 0.909 39.919 39.000 0.018 0.000 1.301 491 F HN 0.191 nan 8.300 nan 0.000 0.482 492 P HA 0.113 nan 4.420 nan 0.000 0.269 492 P C -0.504 176.863 177.300 0.113 0.000 1.217 492 P CA -0.078 63.098 63.100 0.126 0.000 0.783 492 P CB 0.426 32.204 31.700 0.129 0.000 0.898 493 T N -1.301 113.290 114.554 0.063 0.000 2.944 493 T HA 0.833 5.192 4.350 0.015 0.000 0.284 493 T C -0.640 174.084 174.700 0.040 0.000 1.010 493 T CA -0.798 61.327 62.100 0.042 0.000 1.025 493 T CB 1.535 70.404 68.868 0.001 0.000 1.079 493 T HN 0.462 nan 8.240 nan 0.000 0.516 494 A N 0.767 123.608 122.820 0.034 0.000 2.604 494 A HA 0.702 5.031 4.320 0.015 0.000 0.295 494 A C -1.278 176.333 177.584 0.045 0.000 1.067 494 A CA -0.798 51.266 52.037 0.046 0.000 0.683 494 A CB 1.672 20.702 19.000 0.050 0.000 1.281 494 A HN 0.916 nan 8.150 nan 0.000 0.407 495 V N 2.145 122.098 119.914 0.066 0.000 2.604 495 V HA 0.571 4.700 4.120 0.015 0.000 0.305 495 V C -0.544 175.610 176.094 0.100 0.000 1.043 495 V CA -0.364 61.980 62.300 0.073 0.000 0.888 495 V CB 1.791 33.664 31.823 0.084 0.000 0.995 495 V HN 0.756 nan 8.190 nan 0.000 0.429 496 I N 5.070 125.697 120.570 0.095 0.000 2.465 496 I HA 0.552 4.731 4.170 0.015 0.000 0.291 496 I C -1.010 175.183 176.117 0.127 0.000 1.014 496 I CA -0.508 60.877 61.300 0.141 0.000 1.093 496 I CB 1.996 40.065 38.000 0.115 0.000 1.267 496 I HN 0.455 nan 8.210 nan 0.000 0.431 497 I N 5.626 126.296 120.570 0.166 0.000 2.466 497 I HA 0.403 4.582 4.170 0.015 0.000 0.289 497 I C -1.098 175.068 176.117 0.081 0.000 1.026 497 I CA -0.527 60.844 61.300 0.117 0.000 1.078 497 I CB 1.851 39.955 38.000 0.173 0.000 1.249 497 I HN 0.531 nan 8.210 nan 0.000 0.429 498 D N 4.542 124.893 120.400 -0.081 0.000 2.867 498 D HA 0.436 5.085 4.640 0.015 0.000 0.308 498 D C 0.767 176.574 176.300 -0.821 0.000 1.202 498 D CA -0.531 53.246 54.000 -0.371 0.000 1.035 498 D CB 0.856 41.586 40.800 -0.117 0.000 1.427 498 D HN 0.371 nan 8.370 nan 0.000 0.570 499 A N -0.581 121.648 122.820 -0.986 0.000 2.084 499 A HA -0.151 4.178 4.320 0.015 0.000 0.221 499 A C 1.189 178.706 177.584 -0.112 0.000 1.161 499 A CA 1.708 53.343 52.037 -0.670 0.000 0.653 499 A CB -0.747 18.092 19.000 -0.268 0.000 0.802 499 A HN 0.517 nan 8.150 nan 0.000 0.457 500 D N -0.893 119.441 120.400 -0.110 0.000 2.340 500 D HA 0.360 5.009 4.640 0.015 0.000 0.220 500 D C 1.045 177.274 176.300 -0.119 0.000 1.039 500 D CA 1.255 55.228 54.000 -0.045 0.000 0.866 500 D CB 0.202 40.973 40.800 -0.049 0.000 0.913 500 D HN 0.618 nan 8.370 nan 0.000 0.523 501 G N 0.371 109.052 108.800 -0.199 0.000 2.525 501 G HA2 0.138 4.107 3.960 0.015 0.000 0.685 501 G HA3 0.138 4.107 3.960 0.015 0.000 0.685 501 G C -0.738 174.019 174.900 -0.238 0.000 1.290 501 G CA -0.513 44.284 45.100 -0.505 0.000 0.915 501 G HN 0.311 nan 8.290 nan 0.000 0.548 502 A N -0.754 121.932 122.820 -0.225 0.000 2.328 502 A HA 0.784 5.113 4.320 0.015 0.000 0.284 502 A C 0.282 177.837 177.584 -0.047 0.000 1.160 502 A CA 0.221 52.219 52.037 -0.065 0.000 0.818 502 A CB 0.914 19.904 19.000 -0.017 0.000 1.087 502 A HN 1.971 nan 8.150 nan 0.000 0.504 503 V N 2.390 122.300 119.914 -0.007 0.000 2.876 503 V HA 0.315 4.444 4.120 0.015 0.000 0.312 503 V C -0.639 175.464 176.094 0.015 0.000 1.085 503 V CA -1.071 61.226 62.300 -0.004 0.000 0.945 503 V CB 2.119 33.937 31.823 -0.008 0.000 1.017 503 V HN 0.885 nan 8.190 nan 0.000 0.428 504 D N 1.791 122.197 120.400 0.011 0.000 2.350 504 D HA 0.316 4.965 4.640 0.015 0.000 0.249 504 D C -0.241 176.065 176.300 0.010 0.000 1.119 504 D CA 0.086 54.094 54.000 0.015 0.000 0.886 504 D CB 2.144 42.951 40.800 0.011 0.000 1.195 504 D HN 0.262 nan 8.370 nan 0.000 0.437 505 V N 4.639 124.561 119.914 0.012 0.000 2.555 505 V HA 0.141 4.270 4.120 0.015 0.000 0.286 505 V C -1.846 174.246 176.094 -0.004 0.000 1.044 505 V CA -1.289 61.012 62.300 0.002 0.000 1.026 505 V CB 0.837 32.662 31.823 0.004 0.000 0.981 505 V HN 0.419 nan 8.190 nan 0.000 0.480 506 P HA 0.071 nan 4.420 nan 0.000 0.268 506 P C 0.862 178.145 177.300 -0.029 0.000 1.204 506 P CA -0.047 63.041 63.100 -0.019 0.000 0.768 506 P CB 0.606 32.290 31.700 -0.027 0.000 0.842 507 E N 2.102 122.292 120.200 -0.017 0.000 2.160 507 E HA -0.223 4.136 4.350 0.015 0.000 0.195 507 E C 1.540 178.070 176.600 -0.116 0.000 0.991 507 E CA 1.728 58.114 56.400 -0.024 0.000 0.810 507 E CB -0.018 29.704 29.700 0.037 0.000 0.742 507 E HN 0.538 nan 8.360 nan 0.000 0.466 508 S N 0.445 116.087 115.700 -0.098 0.000 2.356 508 S HA -0.216 4.263 4.470 0.015 0.000 0.223 508 S C 2.057 176.558 174.600 -0.166 0.000 1.032 508 S CA 1.158 59.277 58.200 -0.135 0.000 1.005 508 S CB -0.380 62.771 63.200 -0.081 0.000 0.867 508 S HN 0.130 nan 8.310 nan 0.000 0.449 509 R N 1.561 121.989 120.500 -0.120 0.000 2.081 509 R HA 0.152 4.501 4.340 0.015 0.000 0.235 509 R C 2.104 178.315 176.300 -0.148 0.000 1.131 509 R CA 1.756 57.788 56.100 -0.114 0.000 0.960 509 R CB -1.154 29.099 30.300 -0.078 0.000 0.856 509 R HN 0.616 nan 8.270 nan 0.000 0.436 510 I N 0.201 120.678 120.570 -0.155 0.000 2.286 510 I HA -0.221 3.958 4.170 0.015 0.000 0.248 510 I C 2.275 178.179 176.117 -0.355 0.000 1.115 510 I CA 1.317 62.520 61.300 -0.163 0.000 1.392 510 I CB -0.363 37.596 38.000 -0.070 0.000 1.065 510 I HN 0.277 nan 8.210 nan 0.000 0.418 511 A N 0.605 123.042 122.820 -0.637 0.000 1.902 511 A HA -0.229 4.100 4.320 0.015 0.000 0.217 511 A C 2.194 179.476 177.584 -0.504 0.000 1.181 511 A CA 1.769 53.130 52.037 -1.127 0.000 0.623 511 A CB -0.586 17.739 19.000 -1.126 0.000 0.818 511 A HN 0.458 nan 8.150 nan 0.000 0.443 512 E N -0.441 119.579 120.200 -0.300 0.000 2.051 512 E HA -0.181 4.178 4.350 0.015 0.000 0.192 512 E C 1.841 178.357 176.600 -0.139 0.000 0.991 512 E CA 1.130 57.425 56.400 -0.174 0.000 0.799 512 E CB -0.278 29.345 29.700 -0.128 0.000 0.748 512 E HN 0.378 nan 8.360 nan 0.000 0.449 513 L N 0.871 122.012 121.223 -0.137 0.000 2.042 513 L HA -0.166 4.183 4.340 0.015 0.000 0.210 513 L C 2.364 179.183 176.870 -0.086 0.000 1.076 513 L CA 1.915 56.697 54.840 -0.097 0.000 0.749 513 L CB -1.319 40.693 42.059 -0.078 0.000 0.893 513 L HN 0.110 nan 8.230 nan 0.000 0.432 514 A N -0.742 122.029 122.820 -0.081 0.000 1.902 514 A HA -0.212 4.117 4.320 0.015 0.000 0.217 514 A C 2.439 180.017 177.584 -0.011 0.000 1.181 514 A CA 1.483 53.526 52.037 0.009 0.000 0.623 514 A CB -0.421 18.694 19.000 0.190 0.000 0.818 514 A HN 0.376 nan 8.150 nan 0.000 0.443 515 R N -0.620 119.867 120.500 -0.021 0.000 2.092 515 R HA -0.053 4.296 4.340 0.015 0.000 0.231 515 R C 2.461 178.730 176.300 -0.053 0.000 1.119 515 R CA 1.132 57.227 56.100 -0.009 0.000 0.970 515 R CB -0.446 29.847 30.300 -0.013 0.000 0.864 515 R HN 0.522 nan 8.270 nan 0.000 0.440 516 A N 1.359 124.135 122.820 -0.073 0.000 1.898 516 A HA -0.114 4.215 4.320 0.015 0.000 0.216 516 A C 2.157 179.674 177.584 -0.112 0.000 1.181 516 A CA 1.061 53.051 52.037 -0.079 0.000 0.620 516 A CB -0.410 18.546 19.000 -0.074 0.000 0.819 516 A HN 0.144 nan 8.150 nan 0.000 0.442 517 I N -0.217 120.260 120.570 -0.155 0.000 2.208 517 I HA -0.283 3.896 4.170 0.015 0.000 0.245 517 I C 2.302 178.221 176.117 -0.329 0.000 1.097 517 I CA 1.368 62.517 61.300 -0.251 0.000 1.363 517 I CB -0.296 37.501 38.000 -0.338 0.000 1.051 517 I HN 0.319 nan 8.210 nan 0.000 0.413 518 I N 0.314 120.701 120.570 -0.305 0.000 2.179 518 I HA -0.294 3.885 4.170 0.015 0.000 0.242 518 I C 2.504 178.561 176.117 -0.100 0.000 1.088 518 I CA 1.442 62.613 61.300 -0.214 0.000 1.357 518 I CB -0.339 37.623 38.000 -0.062 0.000 1.051 518 I HN 0.179 nan 8.210 nan 0.000 0.409 519 E N 0.470 120.627 120.200 -0.071 0.000 2.033 519 E HA -0.277 4.082 4.350 0.015 0.000 0.199 519 E C 2.307 178.878 176.600 -0.048 0.000 1.011 519 E CA 1.994 58.368 56.400 -0.043 0.000 0.815 519 E CB -0.258 29.419 29.700 -0.038 0.000 0.755 519 E HN 0.282 nan 8.360 nan 0.000 0.451 520 S N -0.314 115.346 115.700 -0.067 0.000 2.392 520 S HA -0.231 4.248 4.470 0.015 0.000 0.232 520 S C 1.834 176.404 174.600 -0.051 0.000 1.041 520 S CA 1.268 59.432 58.200 -0.061 0.000 1.026 520 S CB -0.139 63.015 63.200 -0.077 0.000 0.845 520 S HN 0.135 nan 8.310 nan 0.000 0.465 521 R N 1.066 121.526 120.500 -0.066 0.000 2.193 521 R HA 0.235 4.584 4.340 0.015 0.000 0.213 521 R C 1.287 177.587 176.300 -0.000 0.000 1.055 521 R CA 0.246 56.331 56.100 -0.025 0.000 0.995 521 R CB -0.881 29.413 30.300 -0.010 0.000 0.893 521 R HN 0.365 nan 8.270 nan 0.000 0.459 522 S N 0.000 115.696 115.700 -0.007 0.000 2.498 522 S HA 0.000 4.479 4.470 0.015 0.000 0.327 522 S CA 0.000 58.203 58.200 0.005 0.000 1.107 522 S CB 0.000 63.202 63.200 0.002 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517