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 3mi0_1_G 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 0.000 174.736 174.700 0.060 0.000 1.109 301 T CA 0.000 62.127 62.100 0.045 0.000 1.349 301 T CB 0.000 68.896 68.868 0.047 0.000 0.612 302 T N 2.530 117.121 114.554 0.062 0.000 3.071 302 T HA 0.653 5.002 4.350 -0.001 0.000 0.311 302 T C -0.931 173.816 174.700 0.078 0.000 1.042 302 T CA -0.502 61.644 62.100 0.077 0.000 1.028 302 T CB 0.838 69.757 68.868 0.086 0.000 1.068 302 T HN 0.492 nan 8.240 nan 0.000 0.451 303 I N 3.297 123.919 120.570 0.088 0.000 2.465 303 I HA 0.662 4.831 4.170 -0.001 0.000 0.291 303 I C -0.212 175.969 176.117 0.105 0.000 1.014 303 I CA -1.190 60.167 61.300 0.095 0.000 1.093 303 I CB 1.935 39.996 38.000 0.102 0.000 1.267 303 I HN 0.447 nan 8.210 nan 0.000 0.431 304 V N 2.771 122.750 119.914 0.108 0.000 2.864 304 V HA 1.033 5.152 4.120 -0.001 0.000 0.314 304 V C -0.532 175.642 176.094 0.133 0.000 1.073 304 V CA -0.556 61.816 62.300 0.120 0.000 0.956 304 V CB 1.773 33.660 31.823 0.108 0.000 1.023 304 V HN 0.832 nan 8.190 nan 0.000 0.435 305 A N 3.950 126.860 122.820 0.151 0.000 2.488 305 A HA 0.958 5.277 4.320 -0.001 0.000 0.298 305 A C -1.177 176.518 177.584 0.186 0.000 1.044 305 A CA -0.537 51.598 52.037 0.162 0.000 0.693 305 A CB 1.662 20.756 19.000 0.157 0.000 1.272 305 A HN 2.247 nan 8.150 nan 0.000 0.402 306 L N -1.156 120.193 121.223 0.210 0.000 2.465 306 L HA 0.766 5.106 4.340 -0.001 0.000 0.257 306 L C -0.790 176.254 176.870 0.290 0.000 0.988 306 L CA -0.841 54.153 54.840 0.257 0.000 0.827 306 L CB 1.457 43.705 42.059 0.315 0.000 1.397 306 L HN 0.511 nan 8.230 nan 0.000 0.410 307 K N 1.527 122.103 120.400 0.294 0.000 2.143 307 K HA 0.647 4.967 4.320 -0.001 0.000 0.272 307 K C -1.404 175.396 176.600 0.333 0.000 1.001 307 K CA -0.489 55.930 56.287 0.221 0.000 0.915 307 K CB 1.355 33.935 32.500 0.133 0.000 1.047 307 K HN 0.748 nan 8.250 nan 0.000 0.458 308 Y N -0.681 119.717 120.300 0.163 0.000 2.634 308 Y HA 0.520 5.069 4.550 -0.001 0.000 0.340 308 Y C -2.923 173.027 175.900 0.083 0.000 1.058 308 Y CA -3.684 54.479 58.100 0.105 0.000 1.081 308 Y CB 0.323 38.830 38.460 0.079 0.000 1.295 308 Y HN 0.387 nan 8.280 nan 0.000 0.487 309 P HA 0.184 nan 4.420 nan 0.000 0.260 309 P C 0.640 177.952 177.300 0.020 0.000 1.207 309 P CA 2.308 65.453 63.100 0.075 0.000 0.780 309 P CB 0.350 32.122 31.700 0.120 0.000 0.789 310 G N 2.187 110.936 108.800 -0.086 0.000 2.176 310 G HA2 0.002 3.961 3.960 -0.001 0.000 0.232 310 G HA3 0.002 3.961 3.960 -0.001 0.000 0.232 310 G C 0.363 175.162 174.900 -0.168 0.000 0.986 310 G CA -0.279 44.804 45.100 -0.028 0.000 0.643 310 G HN 0.939 nan 8.290 nan 0.000 0.522 311 G N -2.249 106.124 108.800 -0.711 0.000 2.435 311 G HA2 0.673 4.632 3.960 -0.001 0.000 0.296 311 G HA3 0.673 4.632 3.960 -0.001 0.000 0.296 311 G C -1.524 172.994 174.900 -0.636 0.000 1.240 311 G CA 0.427 45.163 45.100 -0.607 0.000 0.872 311 G HN 1.557 nan 8.290 nan 0.000 0.480 312 V N -1.087 118.746 119.914 -0.135 0.000 3.087 312 V HA 0.800 4.919 4.120 -0.001 0.000 0.306 312 V C -1.295 174.993 176.094 0.323 0.000 1.187 312 V CA -0.524 61.849 62.300 0.120 0.000 0.999 312 V CB 1.919 33.802 31.823 0.099 0.000 1.049 312 V HN 1.545 nan 8.190 nan 0.000 0.431 313 V N 7.084 127.190 119.914 0.321 0.000 2.735 313 V HA 0.781 4.900 4.120 -0.001 0.000 0.310 313 V C -0.777 175.428 176.094 0.186 0.000 1.061 313 V CA -0.514 61.933 62.300 0.245 0.000 0.913 313 V CB 1.844 33.796 31.823 0.214 0.000 1.005 313 V HN 1.033 nan 8.190 nan 0.000 0.428 314 M N 6.332 126.022 119.600 0.151 0.000 2.327 314 M HA 0.882 5.361 4.480 -0.001 0.000 0.298 314 M C -1.039 175.324 176.300 0.106 0.000 1.065 314 M CA -0.373 55.008 55.300 0.135 0.000 0.916 314 M CB 1.804 34.489 32.600 0.142 0.000 1.630 314 M HN 0.949 nan 8.290 nan 0.000 0.442 315 A N 3.009 125.888 122.820 0.099 0.000 2.475 315 A HA 0.968 5.287 4.320 -0.001 0.000 0.301 315 A C -0.816 176.814 177.584 0.076 0.000 1.059 315 A CA -0.495 51.590 52.037 0.080 0.000 0.710 315 A CB 1.878 20.925 19.000 0.079 0.000 1.288 315 A HN 0.956 nan 8.150 nan 0.000 0.408 316 G N 0.771 109.607 108.800 0.059 0.000 2.612 316 G HA2 0.580 4.540 3.960 -0.001 0.000 0.298 316 G HA3 0.580 4.540 3.960 -0.001 0.000 0.298 316 G C -0.951 173.977 174.900 0.047 0.000 1.336 316 G CA -0.341 44.791 45.100 0.054 0.000 0.953 316 G HN 0.882 nan 8.290 nan 0.000 0.482 317 D N -0.342 120.085 120.400 0.045 0.000 2.414 317 D HA 0.187 4.826 4.640 -0.001 0.000 0.251 317 D C 0.138 176.449 176.300 0.018 0.000 1.252 317 D CA -0.517 53.503 54.000 0.034 0.000 0.999 317 D CB 1.276 42.092 40.800 0.027 0.000 1.093 317 D HN 0.244 nan 8.370 nan 0.000 0.515 318 R N -0.378 120.125 120.500 0.005 0.000 2.509 318 R HA 0.151 4.490 4.340 -0.001 0.000 0.300 318 R C 0.536 176.830 176.300 -0.010 0.000 0.985 318 R CA -0.435 55.662 56.100 -0.005 0.000 1.092 318 R CB -0.181 30.112 30.300 -0.012 0.000 1.237 318 R HN 0.467 nan 8.270 nan 0.000 0.546 319 R N 1.742 122.238 120.500 -0.008 0.000 2.404 319 R HA 0.250 4.589 4.340 -0.001 0.000 0.291 319 R C -0.484 175.815 176.300 -0.002 0.000 1.025 319 R CA 0.007 56.101 56.100 -0.010 0.000 0.991 319 R CB 0.883 31.174 30.300 -0.015 0.000 1.053 319 R HN 0.074 nan 8.270 nan 0.000 0.479 320 S N 1.690 117.388 115.700 -0.004 0.000 2.526 320 S HA 0.614 5.083 4.470 -0.001 0.000 0.293 320 S C -0.618 173.980 174.600 -0.004 0.000 1.092 320 S CA -0.615 57.585 58.200 0.000 0.000 0.980 320 S CB 2.040 65.241 63.200 0.002 0.000 1.048 320 S HN 0.745 nan 8.310 nan 0.000 0.483 321 T N -0.413 114.140 114.554 -0.002 0.000 2.887 321 T HA 0.672 5.021 4.350 -0.001 0.000 0.292 321 T C -1.360 173.338 174.700 -0.003 0.000 1.087 321 T CA -0.869 61.229 62.100 -0.004 0.000 1.009 321 T CB 1.662 70.528 68.868 -0.003 0.000 1.203 321 T HN 0.694 nan 8.240 nan 0.000 0.518 322 Q N 0.825 120.622 119.800 -0.004 0.000 2.589 322 Q HA 0.500 4.839 4.340 -0.001 0.000 0.245 322 Q C 0.562 176.559 176.000 -0.004 0.000 0.931 322 Q CA -0.506 55.295 55.803 -0.004 0.000 0.730 322 Q CB 1.385 30.120 28.738 -0.005 0.000 1.315 322 Q HN 1.384 nan 8.270 nan 0.000 0.469 323 G N 3.101 111.900 108.800 -0.002 0.000 2.556 323 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.283 323 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.283 323 G C 0.531 175.430 174.900 -0.002 0.000 1.177 323 G CA 0.342 45.441 45.100 -0.001 0.000 0.978 323 G HN 0.589 nan 8.290 nan 0.000 0.554 324 N N 0.776 119.474 118.700 -0.004 0.000 2.457 324 N HA 0.083 4.823 4.740 -0.001 0.000 0.180 324 N C 1.231 176.736 175.510 -0.008 0.000 1.050 324 N CA 0.651 53.697 53.050 -0.006 0.000 0.906 324 N CB -0.121 38.363 38.487 -0.006 0.000 0.968 324 N HN 0.544 nan 8.380 nan 0.000 0.445 325 M N 0.956 120.551 119.600 -0.008 0.000 2.217 325 M HA 0.215 4.694 4.480 -0.001 0.000 0.354 325 M C 0.107 176.401 176.300 -0.011 0.000 1.225 325 M CA -0.012 55.282 55.300 -0.010 0.000 1.137 325 M CB 1.299 33.894 32.600 -0.008 0.000 1.576 325 M HN -0.193 nan 8.290 nan 0.000 0.461 326 I N 2.575 123.137 120.570 -0.014 0.000 2.363 326 I HA 0.009 4.179 4.170 -0.001 0.000 0.292 326 I C 1.016 177.125 176.117 -0.013 0.000 1.075 326 I CA 0.071 61.362 61.300 -0.015 0.000 1.333 326 I CB 0.815 38.803 38.000 -0.021 0.000 1.415 326 I HN 0.840 nan 8.210 nan 0.000 0.502 327 S N 3.428 119.122 115.700 -0.011 0.000 2.511 327 S HA 0.328 4.797 4.470 -0.001 0.000 0.214 327 S C 0.606 175.201 174.600 -0.009 0.000 0.997 327 S CA -0.147 58.048 58.200 -0.009 0.000 0.908 327 S CB 0.667 63.863 63.200 -0.006 0.000 0.803 327 S HN 0.684 nan 8.310 nan 0.000 0.504 328 G N 0.329 109.123 108.800 -0.010 0.000 2.733 328 G HA2 0.597 4.557 3.960 -0.001 0.000 0.297 328 G HA3 0.597 4.557 3.960 -0.001 0.000 0.297 328 G C -0.389 174.502 174.900 -0.016 0.000 1.422 328 G CA -0.986 44.108 45.100 -0.010 0.000 0.942 328 G HN 0.128 nan 8.290 nan 0.000 0.510 329 R N -0.244 120.245 120.500 -0.019 0.000 2.531 329 R HA 0.194 4.533 4.340 -0.001 0.000 0.316 329 R C -0.139 176.145 176.300 -0.028 0.000 0.955 329 R CA 0.395 56.477 56.100 -0.029 0.000 1.120 329 R CB 0.991 31.268 30.300 -0.038 0.000 1.361 329 R HN 0.588 nan 8.270 nan 0.000 0.534 330 D N -0.804 119.585 120.400 -0.018 0.000 2.636 330 D HA 0.071 4.710 4.640 -0.001 0.000 0.270 330 D C -0.091 176.202 176.300 -0.011 0.000 1.430 330 D CA -0.350 53.642 54.000 -0.014 0.000 0.796 330 D CB 0.341 41.135 40.800 -0.010 0.000 1.117 330 D HN -0.248 nan 8.370 nan 0.000 0.480 331 V N 0.948 120.856 119.914 -0.010 0.000 2.763 331 V HA 0.118 4.238 4.120 -0.001 0.000 0.306 331 V C 0.800 176.877 176.094 -0.029 0.000 1.059 331 V CA -0.021 62.273 62.300 -0.008 0.000 1.138 331 V CB 0.541 32.365 31.823 0.002 0.000 0.940 331 V HN 0.192 nan 8.190 nan 0.000 0.489 332 R N 3.613 124.077 120.500 -0.061 0.000 2.295 332 R HA 0.426 4.765 4.340 -0.001 0.000 0.324 332 R C 0.183 176.350 176.300 -0.221 0.000 0.968 332 R CA -0.538 55.476 56.100 -0.144 0.000 0.837 332 R CB 1.423 31.607 30.300 -0.194 0.000 1.133 332 R HN 0.646 nan 8.270 nan 0.000 0.450 333 K N 1.060 121.354 120.400 -0.177 0.000 2.374 333 K HA 0.183 4.502 4.320 -0.001 0.000 0.202 333 K C -0.230 176.315 176.600 -0.092 0.000 1.040 333 K CA 0.109 56.344 56.287 -0.085 0.000 1.085 333 K CB 1.291 33.804 32.500 0.021 0.000 0.873 333 K HN 0.188 nan 8.250 nan 0.000 0.539 334 V N 2.031 121.801 119.914 -0.240 0.000 2.409 334 V HA 0.340 4.459 4.120 -0.001 0.000 0.291 334 V C -1.120 174.839 176.094 -0.224 0.000 1.020 334 V CA -0.856 61.392 62.300 -0.086 0.000 0.848 334 V CB 0.584 32.401 31.823 -0.009 0.000 0.990 334 V HN 0.072 nan 8.190 nan 0.000 0.430 335 Y N 3.775 124.122 120.300 0.079 0.000 2.429 335 Y HA 0.600 5.149 4.550 -0.001 0.000 0.342 335 Y C 0.285 176.234 175.900 0.081 0.000 1.004 335 Y CA -0.936 57.208 58.100 0.074 0.000 1.075 335 Y CB 1.831 40.339 38.460 0.080 0.000 1.214 335 Y HN 0.440 nan 8.280 nan 0.000 0.455 336 I N 2.732 123.434 120.570 0.219 0.000 2.379 336 I HA 0.034 4.203 4.170 -0.001 0.000 0.290 336 I C 0.801 177.009 176.117 0.151 0.000 1.063 336 I CA 0.191 61.579 61.300 0.147 0.000 1.351 336 I CB 1.016 39.066 38.000 0.084 0.000 1.410 336 I HN 0.859 nan 8.210 nan 0.000 0.505 337 T N 0.444 115.083 114.554 0.143 0.000 3.037 337 T HA 0.112 4.461 4.350 -0.001 0.000 0.252 337 T C 0.159 174.870 174.700 0.019 0.000 1.073 337 T CA 0.005 62.160 62.100 0.092 0.000 1.091 337 T CB -0.049 68.908 68.868 0.148 0.000 0.935 337 T HN 0.722 nan 8.240 nan 0.000 0.488 338 D N -0.521 119.902 120.400 0.038 0.000 2.779 338 D HA 0.152 4.791 4.640 -0.001 0.000 0.331 338 D C -0.431 175.868 176.300 -0.001 0.000 1.331 338 D CA -0.641 53.369 54.000 0.017 0.000 0.866 338 D CB 0.174 40.985 40.800 0.017 0.000 1.409 338 D HN -0.228 nan 8.370 nan 0.000 0.486 339 D N -1.150 119.223 120.400 -0.045 0.000 2.265 339 D HA -0.119 4.520 4.640 -0.001 0.000 0.208 339 D C 0.267 176.254 176.300 -0.521 0.000 0.977 339 D CA 1.406 55.250 54.000 -0.260 0.000 0.871 339 D CB 0.082 40.697 40.800 -0.308 0.000 0.925 339 D HN 0.355 nan 8.370 nan 0.000 0.485 340 Y N -0.697 119.651 120.300 0.080 0.000 2.707 340 Y HA 0.161 4.710 4.550 -0.001 0.000 0.249 340 Y C 0.403 176.402 175.900 0.166 0.000 1.166 340 Y CA -0.409 57.759 58.100 0.114 0.000 1.184 340 Y CB 0.752 39.288 38.460 0.126 0.000 1.240 340 Y HN -0.201 nan 8.280 nan 0.000 0.547 341 T N -1.795 112.898 114.554 0.232 0.000 2.894 341 T HA 0.910 5.259 4.350 -0.001 0.000 0.309 341 T C -0.869 173.957 174.700 0.210 0.000 1.208 341 T CA -0.790 61.471 62.100 0.268 0.000 1.016 341 T CB 2.127 71.183 68.868 0.312 0.000 1.192 341 T HN 0.078 nan 8.240 nan 0.000 0.491 342 A N 1.390 124.349 122.820 0.231 0.000 2.435 342 A HA 0.855 5.174 4.320 -0.001 0.000 0.304 342 A C -0.331 177.393 177.584 0.234 0.000 1.064 342 A CA -0.894 51.271 52.037 0.213 0.000 0.727 342 A CB 1.823 20.929 19.000 0.175 0.000 1.284 342 A HN 0.939 nan 8.150 nan 0.000 0.415 343 T N 0.830 115.532 114.554 0.246 0.000 2.824 343 T HA 0.684 5.033 4.350 -0.001 0.000 0.282 343 T C 0.049 174.903 174.700 0.255 0.000 0.993 343 T CA -0.128 62.102 62.100 0.217 0.000 0.967 343 T CB 1.777 70.750 68.868 0.174 0.000 0.960 343 T HN 1.178 nan 8.240 nan 0.000 0.441 344 G N 2.297 111.216 108.800 0.199 0.000 2.530 344 G HA2 0.741 4.700 3.960 -0.001 0.000 0.316 344 G HA3 0.741 4.700 3.960 -0.001 0.000 0.316 344 G C -0.928 174.076 174.900 0.173 0.000 1.298 344 G CA -0.656 44.559 45.100 0.191 0.000 0.948 344 G HN 0.731 nan 8.290 nan 0.000 0.486 345 I N 0.988 121.670 120.570 0.186 0.000 2.608 345 I HA 0.707 4.876 4.170 -0.001 0.000 0.295 345 I C 0.153 176.340 176.117 0.117 0.000 1.049 345 I CA -1.097 60.295 61.300 0.152 0.000 1.063 345 I CB 2.280 40.379 38.000 0.164 0.000 1.248 345 I HN 0.596 nan 8.210 nan 0.000 0.424 346 A N 3.247 126.125 122.820 0.097 0.000 2.386 346 A HA 1.016 5.335 4.320 -0.001 0.000 0.308 346 A C 0.062 177.675 177.584 0.048 0.000 1.128 346 A CA -0.018 52.062 52.037 0.071 0.000 0.789 346 A CB 1.622 20.667 19.000 0.075 0.000 1.325 346 A HN 1.270 nan 8.150 nan 0.000 0.437 347 G N -0.762 108.056 108.800 0.031 0.000 2.416 347 G HA2 0.126 4.085 3.960 -0.001 0.000 0.203 347 G HA3 0.126 4.085 3.960 -0.001 0.000 0.203 347 G C -0.103 174.789 174.900 -0.013 0.000 1.227 347 G CA -0.208 44.898 45.100 0.009 0.000 1.041 347 G HN 1.446 nan 8.290 nan 0.000 0.546 348 T N 2.009 116.539 114.554 -0.041 0.000 2.765 348 T HA 0.444 4.794 4.350 -0.001 0.000 0.284 348 T C 1.825 176.484 174.700 -0.069 0.000 0.946 348 T CA 1.144 63.210 62.100 -0.056 0.000 1.185 348 T CB 1.006 69.826 68.868 -0.079 0.000 0.887 348 T HN 1.708 nan 8.240 nan 0.000 0.532 349 A N 4.234 127.031 122.820 -0.039 0.000 1.917 349 A HA -0.092 4.227 4.320 -0.001 0.000 0.219 349 A C 2.567 180.120 177.584 -0.052 0.000 1.182 349 A CA 1.958 53.979 52.037 -0.027 0.000 0.633 349 A CB -1.055 17.942 19.000 -0.005 0.000 0.819 349 A HN 0.931 nan 8.150 nan 0.000 0.448 350 A N -0.689 122.091 122.820 -0.067 0.000 1.883 350 A HA -0.025 4.294 4.320 -0.001 0.000 0.217 350 A C 2.253 179.750 177.584 -0.146 0.000 1.186 350 A CA 1.994 53.983 52.037 -0.080 0.000 0.624 350 A CB -0.998 17.960 19.000 -0.069 0.000 0.822 350 A HN 0.493 nan 8.150 nan 0.000 0.444 351 V N -0.162 119.619 119.914 -0.223 0.000 2.358 351 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 351 V C 3.040 178.797 176.094 -0.561 0.000 1.047 351 V CA 1.821 63.858 62.300 -0.437 0.000 1.035 351 V CB -1.433 30.088 31.823 -0.503 0.000 0.658 351 V HN 0.612 nan 8.190 nan 0.000 0.452 352 A N 0.027 122.647 122.820 -0.334 0.000 1.883 352 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 352 A C 2.416 179.950 177.584 -0.082 0.000 1.186 352 A CA 2.293 54.225 52.037 -0.174 0.000 0.624 352 A CB -0.796 18.186 19.000 -0.029 0.000 0.822 352 A HN 0.332 nan 8.150 nan 0.000 0.444 353 V N -0.268 119.608 119.914 -0.064 0.000 2.358 353 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 353 V C 2.486 178.521 176.094 -0.099 0.000 1.047 353 V CA 2.277 64.546 62.300 -0.052 0.000 1.035 353 V CB -0.667 31.165 31.823 0.014 0.000 0.658 353 V HN 0.724 nan 8.190 nan 0.000 0.452 354 E N -0.516 119.628 120.200 -0.093 0.000 2.077 354 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 354 E C 2.194 178.838 176.600 0.074 0.000 0.989 354 E CA 1.256 57.631 56.400 -0.042 0.000 0.800 354 E CB -0.082 29.578 29.700 -0.067 0.000 0.746 354 E HN 0.487 nan 8.360 nan 0.000 0.452 355 F N 0.805 120.694 119.950 -0.101 0.000 2.069 355 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 355 F C 2.434 178.159 175.800 -0.125 0.000 1.113 355 F CA 1.191 59.121 58.000 -0.117 0.000 1.214 355 F CB -1.352 37.561 39.000 -0.146 0.000 0.978 355 F HN 0.095 nan 8.300 nan 0.000 0.474 356 A N -0.437 122.384 122.820 0.002 0.000 1.902 356 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 356 A C 2.428 179.903 177.584 -0.182 0.000 1.181 356 A CA 1.784 53.693 52.037 -0.213 0.000 0.623 356 A CB -0.752 17.762 19.000 -0.809 0.000 0.818 356 A HN 0.316 nan 8.150 nan 0.000 0.443 357 R N -1.175 119.220 120.500 -0.175 0.000 2.062 357 R HA -0.066 4.273 4.340 -0.001 0.000 0.229 357 R C 2.066 178.352 176.300 -0.023 0.000 1.128 357 R CA 1.432 57.474 56.100 -0.097 0.000 0.960 357 R CB -0.368 29.885 30.300 -0.079 0.000 0.855 357 R HN 0.426 nan 8.270 nan 0.000 0.432 358 L N 0.094 121.328 121.223 0.018 0.000 2.046 358 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 358 L C 1.922 178.821 176.870 0.048 0.000 1.077 358 L CA 1.724 56.583 54.840 0.032 0.000 0.747 358 L CB -0.857 41.240 42.059 0.063 0.000 0.896 358 L HN 0.217 nan 8.230 nan 0.000 0.432 359 Y N 0.107 120.361 120.300 -0.078 0.000 2.181 359 Y HA -0.166 4.383 4.550 -0.001 0.000 0.288 359 Y C 2.370 178.233 175.900 -0.063 0.000 1.146 359 Y CA 1.514 59.554 58.100 -0.100 0.000 1.164 359 Y CB -0.581 37.792 38.460 -0.145 0.000 0.982 359 Y HN 0.240 nan 8.280 nan 0.000 0.515 360 A N -0.955 121.813 122.820 -0.086 0.000 1.930 360 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 360 A C 2.379 179.902 177.584 -0.100 0.000 1.175 360 A CA 1.773 53.732 52.037 -0.130 0.000 0.627 360 A CB -1.240 17.735 19.000 -0.042 0.000 0.815 360 A HN 0.301 nan 8.150 nan 0.000 0.443 361 V N 0.031 119.910 119.914 -0.058 0.000 2.295 361 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 361 V C 2.537 178.616 176.094 -0.024 0.000 1.049 361 V CA 2.355 64.636 62.300 -0.031 0.000 1.024 361 V CB -0.665 31.137 31.823 -0.034 0.000 0.648 361 V HN 0.781 nan 8.190 nan 0.000 0.447 362 E N -0.334 119.828 120.200 -0.063 0.000 2.085 362 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 362 E C 2.172 178.769 176.600 -0.005 0.000 0.994 362 E CA 1.288 57.670 56.400 -0.031 0.000 0.801 362 E CB -0.057 29.618 29.700 -0.043 0.000 0.743 362 E HN 0.366 nan 8.360 nan 0.000 0.453 363 L N 1.310 122.436 121.223 -0.161 0.000 2.017 363 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 363 L C 2.363 179.244 176.870 0.018 0.000 1.073 363 L CA 1.944 56.700 54.840 -0.140 0.000 0.745 363 L CB -0.797 41.085 42.059 -0.294 0.000 0.894 363 L HN 0.223 nan 8.230 nan 0.000 0.432 364 E N -1.851 118.358 120.200 0.016 0.000 2.208 364 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 364 E C 2.160 178.818 176.600 0.098 0.000 0.988 364 E CA 0.742 57.174 56.400 0.053 0.000 0.828 364 E CB 0.038 29.758 29.700 0.032 0.000 0.763 364 E HN 0.571 nan 8.360 nan 0.000 0.478 365 H N -0.811 118.268 119.070 0.016 0.000 2.321 365 H HA -0.196 4.360 4.556 -0.001 0.000 0.300 365 H C 1.772 177.119 175.328 0.031 0.000 1.087 365 H CA 2.228 58.286 56.048 0.017 0.000 1.319 365 H CB -0.378 29.395 29.762 0.018 0.000 1.379 365 H HN 0.272 nan 8.280 nan 0.000 0.501 366 Y N 1.175 121.487 120.300 0.021 0.000 2.145 366 Y HA -0.216 4.333 4.550 -0.001 0.000 0.286 366 Y C 2.702 178.564 175.900 -0.063 0.000 1.145 366 Y CA 2.170 60.245 58.100 -0.041 0.000 1.148 366 Y CB -0.245 38.211 38.460 -0.008 0.000 0.981 366 Y HN 0.389 nan 8.280 nan 0.000 0.507 367 E N 0.084 120.370 120.200 0.143 0.000 2.085 367 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 367 E C 2.026 178.595 176.600 -0.053 0.000 0.994 367 E CA 1.643 58.086 56.400 0.072 0.000 0.801 367 E CB -0.050 29.706 29.700 0.094 0.000 0.743 367 E HN 0.506 nan 8.360 nan 0.000 0.453 368 K N -0.042 120.308 120.400 -0.083 0.000 2.103 368 K HA -0.061 4.259 4.320 -0.001 0.000 0.204 368 K C 2.280 178.774 176.600 -0.177 0.000 1.052 368 K CA 0.707 56.930 56.287 -0.106 0.000 0.945 368 K CB 0.014 32.462 32.500 -0.087 0.000 0.722 368 K HN 0.181 nan 8.250 nan 0.000 0.443 369 L N 0.932 121.983 121.223 -0.287 0.000 2.044 369 L HA -0.141 4.198 4.340 -0.001 0.000 0.205 369 L C 1.872 178.562 176.870 -0.301 0.000 1.075 369 L CA 1.071 55.719 54.840 -0.319 0.000 0.747 369 L CB -0.065 41.735 42.059 -0.431 0.000 0.903 369 L HN 0.123 nan 8.230 nan 0.000 0.435 370 E N -0.559 119.398 120.200 -0.405 0.000 2.472 370 E HA 0.094 4.443 4.350 -0.001 0.000 0.196 370 E C 1.544 178.042 176.600 -0.170 0.000 1.033 370 E CA 0.749 56.939 56.400 -0.351 0.000 0.886 370 E CB 0.633 29.950 29.700 -0.639 0.000 0.944 370 E HN 0.453 nan 8.360 nan 0.000 0.492 371 G N 0.980 109.707 108.800 -0.121 0.000 2.205 371 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.261 371 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.261 371 G C 0.247 175.150 174.900 0.004 0.000 0.980 371 G CA 0.595 45.666 45.100 -0.048 0.000 0.632 371 G HN 0.315 nan 8.290 nan 0.000 0.533 372 V N 1.392 121.327 119.914 0.035 0.000 3.087 372 V HA 0.802 4.921 4.120 -0.001 0.000 0.306 372 V C -2.271 173.944 176.094 0.200 0.000 1.187 372 V CA -1.432 60.932 62.300 0.108 0.000 0.999 372 V CB 2.644 34.531 31.823 0.107 0.000 1.049 372 V HN 0.100 nan 8.190 nan 0.000 0.431 373 P HA 0.288 nan 4.420 nan 0.000 0.274 373 P C -0.339 177.068 177.300 0.178 0.000 1.246 373 P CA -0.309 62.914 63.100 0.205 0.000 0.795 373 P CB 0.871 32.665 31.700 0.155 0.000 1.006 374 L N 0.828 122.057 121.223 0.011 0.000 2.467 374 L HA 0.104 4.444 4.340 -0.001 0.000 0.270 374 L C 1.580 178.429 176.870 -0.034 0.000 1.205 374 L CA -0.018 54.694 54.840 -0.214 0.000 0.828 374 L CB -0.066 41.742 42.059 -0.417 0.000 1.101 374 L HN 0.513 nan 8.230 nan 0.000 0.479 375 T N -1.565 112.971 114.554 -0.031 0.000 2.802 375 T HA -0.015 4.334 4.350 -0.001 0.000 0.305 375 T C 0.867 175.591 174.700 0.040 0.000 1.053 375 T CA -0.294 61.854 62.100 0.080 0.000 1.058 375 T CB 0.447 69.339 68.868 0.040 0.000 0.988 375 T HN 0.430 nan 8.240 nan 0.000 0.539 376 F N 1.478 121.419 119.950 -0.014 0.000 2.171 376 F HA 0.043 4.569 4.527 -0.001 0.000 0.300 376 F C 2.573 178.317 175.800 -0.093 0.000 1.090 376 F CA 1.459 59.433 58.000 -0.044 0.000 1.293 376 F CB -1.004 37.967 39.000 -0.048 0.000 1.013 376 F HN 0.763 nan 8.300 nan 0.000 0.486 377 A N 0.029 122.789 122.820 -0.100 0.000 1.933 377 A HA -0.057 4.263 4.320 -0.001 0.000 0.218 377 A C 2.517 179.909 177.584 -0.320 0.000 1.175 377 A CA 1.624 53.517 52.037 -0.240 0.000 0.628 377 A CB -1.746 17.183 19.000 -0.118 0.000 0.814 377 A HN 0.472 nan 8.150 nan 0.000 0.444 378 G N -0.300 108.356 108.800 -0.240 0.000 2.422 378 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.218 378 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.218 378 G C 1.657 176.389 174.900 -0.281 0.000 1.146 378 G CA 1.058 46.005 45.100 -0.256 0.000 0.769 378 G HN 0.587 nan 8.290 nan 0.000 0.547 379 K N -0.099 120.113 120.400 -0.313 0.000 2.057 379 K HA 0.045 4.364 4.320 -0.001 0.000 0.207 379 K C 2.395 178.856 176.600 -0.233 0.000 1.049 379 K CA 0.891 57.026 56.287 -0.255 0.000 0.931 379 K CB -0.225 32.086 32.500 -0.315 0.000 0.714 379 K HN 0.315 nan 8.250 nan 0.000 0.440 380 I N 1.462 121.751 120.570 -0.468 0.000 2.226 380 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 380 I C 2.291 178.197 176.117 -0.351 0.000 1.100 380 I CA 0.983 62.027 61.300 -0.426 0.000 1.374 380 I CB -0.313 37.233 38.000 -0.757 0.000 1.057 380 I HN 0.212 nan 8.210 nan 0.000 0.413 381 N N 0.986 119.449 118.700 -0.394 0.000 2.120 381 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 381 N C 1.926 177.359 175.510 -0.130 0.000 1.024 381 N CA 1.385 54.279 53.050 -0.261 0.000 0.852 381 N CB 0.004 38.368 38.487 -0.204 0.000 1.003 381 N HN 0.046 nan 8.380 nan 0.000 0.424 382 R N 0.269 120.704 120.500 -0.108 0.000 2.096 382 R HA -0.055 4.284 4.340 -0.001 0.000 0.235 382 R C 1.957 178.204 176.300 -0.088 0.000 1.127 382 R CA 0.468 56.543 56.100 -0.042 0.000 0.968 382 R CB -1.421 28.888 30.300 0.014 0.000 0.861 382 R HN 0.319 nan 8.270 nan 0.000 0.440 383 L N 0.828 121.933 121.223 -0.197 0.000 2.046 383 L HA -0.006 4.333 4.340 -0.001 0.000 0.208 383 L C 2.109 178.655 176.870 -0.541 0.000 1.077 383 L CA 1.965 56.405 54.840 -0.667 0.000 0.747 383 L CB -0.961 40.440 42.059 -1.097 0.000 0.896 383 L HN 0.166 nan 8.230 nan 0.000 0.432 384 A N -0.318 122.409 122.820 -0.154 0.000 1.902 384 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 384 A C 2.293 179.870 177.584 -0.012 0.000 1.181 384 A CA 2.144 54.246 52.037 0.107 0.000 0.623 384 A CB -0.862 18.345 19.000 0.344 0.000 0.818 384 A HN 0.498 nan 8.150 nan 0.000 0.443 385 I N -1.081 119.461 120.570 -0.047 0.000 2.226 385 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 385 I C 2.716 178.773 176.117 -0.100 0.000 1.100 385 I CA 1.709 62.985 61.300 -0.040 0.000 1.374 385 I CB -0.218 37.766 38.000 -0.028 0.000 1.057 385 I HN 0.455 nan 8.210 nan 0.000 0.413 386 M N 0.303 119.777 119.600 -0.209 0.000 2.086 386 M HA -0.203 4.276 4.480 -0.001 0.000 0.261 386 M C 2.314 178.387 176.300 -0.377 0.000 1.067 386 M CA 1.811 56.928 55.300 -0.305 0.000 1.116 386 M CB 0.020 32.331 32.600 -0.482 0.000 1.348 386 M HN 0.039 nan 8.290 nan 0.000 0.407 387 V N 0.353 119.986 119.914 -0.467 0.000 2.295 387 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 387 V C 2.420 178.507 176.094 -0.013 0.000 1.049 387 V CA 2.102 64.243 62.300 -0.266 0.000 1.024 387 V CB -0.926 30.778 31.823 -0.199 0.000 0.648 387 V HN 0.504 nan 8.190 nan 0.000 0.447 388 R N 1.519 122.013 120.500 -0.010 0.000 2.091 388 R HA -0.118 4.222 4.340 -0.001 0.000 0.238 388 R C 2.177 178.500 176.300 0.039 0.000 1.136 388 R CA 1.919 58.039 56.100 0.034 0.000 0.959 388 R CB -1.388 28.935 30.300 0.038 0.000 0.856 388 R HN 0.454 nan 8.270 nan 0.000 0.437 389 G N -0.683 108.132 108.800 0.025 0.000 2.501 389 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.220 389 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.220 389 G C 1.248 176.195 174.900 0.079 0.000 1.114 389 G CA 0.896 46.022 45.100 0.043 0.000 0.757 389 G HN 0.468 nan 8.290 nan 0.000 0.559 390 N N -0.501 118.274 118.700 0.126 0.000 2.270 390 N HA 0.111 4.851 4.740 -0.001 0.000 0.198 390 N C 1.738 177.305 175.510 0.096 0.000 1.117 390 N CA -0.259 52.879 53.050 0.147 0.000 0.845 390 N CB 0.016 38.681 38.487 0.297 0.000 0.980 390 N HN 0.147 nan 8.380 nan 0.000 0.486 391 L N 0.515 121.784 121.223 0.077 0.000 2.012 391 L HA 0.002 4.341 4.340 -0.001 0.000 0.210 391 L C 2.024 178.918 176.870 0.039 0.000 1.073 391 L CA 1.943 56.817 54.840 0.057 0.000 0.748 391 L CB -1.056 41.032 42.059 0.047 0.000 0.891 391 L HN 0.193 nan 8.230 nan 0.000 0.431 392 A N -0.430 122.410 122.820 0.033 0.000 1.865 392 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 392 A C 2.479 180.074 177.584 0.018 0.000 1.191 392 A CA 2.257 54.308 52.037 0.023 0.000 0.623 392 A CB -1.387 17.625 19.000 0.020 0.000 0.826 392 A HN 0.590 nan 8.150 nan 0.000 0.444 393 A N -0.217 122.614 122.820 0.019 0.000 1.917 393 A HA 0.066 4.386 4.320 -0.001 0.000 0.219 393 A C 2.521 180.108 177.584 0.005 0.000 1.182 393 A CA 2.474 54.516 52.037 0.007 0.000 0.633 393 A CB -1.116 17.884 19.000 0.001 0.000 0.819 393 A HN 1.193 nan 8.150 nan 0.000 0.448 394 A N -0.626 122.205 122.820 0.018 0.000 1.908 394 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 394 A C 2.220 179.813 177.584 0.014 0.000 1.181 394 A CA 1.862 53.910 52.037 0.018 0.000 0.627 394 A CB -0.563 18.462 19.000 0.041 0.000 0.818 394 A HN 0.543 nan 8.150 nan 0.000 0.445 395 M N -1.065 118.545 119.600 0.016 0.000 2.446 395 M HA -0.161 4.319 4.480 -0.001 0.000 0.263 395 M C 1.551 177.855 176.300 0.007 0.000 1.066 395 M CA 1.148 56.456 55.300 0.012 0.000 1.087 395 M CB -0.179 32.428 32.600 0.013 0.000 1.406 395 M HN 0.468 nan 8.290 nan 0.000 0.459 396 Q N -0.558 119.245 119.800 0.004 0.000 2.246 396 Q HA 0.193 4.533 4.340 -0.001 0.000 0.202 396 Q C 0.931 176.929 176.000 -0.004 0.000 0.883 396 Q CA 0.298 56.101 55.803 0.000 0.000 0.952 396 Q CB 0.660 29.398 28.738 -0.001 0.000 1.078 396 Q HN 0.648 nan 8.270 nan 0.000 0.493 397 G N 0.504 109.302 108.800 -0.003 0.000 2.141 397 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.231 397 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.231 397 G C 0.286 175.176 174.900 -0.016 0.000 0.984 397 G CA -0.238 44.858 45.100 -0.007 0.000 0.660 397 G HN 0.361 nan 8.290 nan 0.000 0.525 398 L N 0.514 121.724 121.223 -0.021 0.000 2.912 398 L HA 0.448 4.787 4.340 -0.001 0.000 0.240 398 L C 0.986 177.823 176.870 -0.055 0.000 1.262 398 L CA -0.660 54.153 54.840 -0.044 0.000 1.058 398 L CB 0.262 42.290 42.059 -0.052 0.000 1.383 398 L HN 0.279 nan 8.230 nan 0.000 0.512 399 L N 1.655 122.863 121.223 -0.027 0.000 2.455 399 L HA 0.471 4.810 4.340 -0.001 0.000 0.272 399 L C 0.210 177.065 176.870 -0.025 0.000 1.174 399 L CA 0.369 55.204 54.840 -0.008 0.000 0.869 399 L CB 0.705 42.774 42.059 0.017 0.000 1.130 399 L HN 0.149 nan 8.230 nan 0.000 0.474 400 A N 6.575 129.389 122.820 -0.011 0.000 2.374 400 A HA 0.752 5.071 4.320 -0.001 0.000 0.305 400 A C -1.360 176.323 177.584 0.164 0.000 1.053 400 A CA -0.581 51.456 52.037 -0.000 0.000 0.726 400 A CB 1.038 19.892 19.000 -0.243 0.000 1.229 400 A HN 0.688 nan 8.150 nan 0.000 0.431 401 L N 4.243 125.552 121.223 0.143 0.000 2.376 401 L HA 0.526 4.865 4.340 -0.001 0.000 0.275 401 L C -2.393 174.564 176.870 0.145 0.000 0.987 401 L CA -1.840 53.097 54.840 0.161 0.000 0.828 401 L CB 2.862 45.002 42.059 0.135 0.000 1.249 401 L HN 0.545 nan 8.230 nan 0.000 0.409 402 P HA 0.363 nan 4.420 nan 0.000 0.285 402 P C -1.431 175.966 177.300 0.162 0.000 1.269 402 P CA -0.693 62.430 63.100 0.038 0.000 0.844 402 P CB 2.652 34.212 31.700 -0.233 0.000 1.094 403 L N 2.488 123.814 121.223 0.171 0.000 2.356 403 L HA 0.548 4.887 4.340 -0.001 0.000 0.277 403 L C -1.338 175.671 176.870 0.231 0.000 0.996 403 L CA -0.920 54.066 54.840 0.243 0.000 0.822 403 L CB 1.373 43.544 42.059 0.186 0.000 1.256 403 L HN 0.188 nan 8.230 nan 0.000 0.413 404 L N 5.108 126.524 121.223 0.322 0.000 2.322 404 L HA 0.946 5.285 4.340 -0.001 0.000 0.281 404 L C -0.709 176.342 176.870 0.302 0.000 1.014 404 L CA -0.066 54.955 54.840 0.300 0.000 0.815 404 L CB 1.520 43.801 42.059 0.370 0.000 1.247 404 L HN 0.792 nan 8.230 nan 0.000 0.421 405 A N 3.128 126.118 122.820 0.283 0.000 2.386 405 A HA 0.979 5.298 4.320 -0.001 0.000 0.311 405 A C -0.358 177.398 177.584 0.287 0.000 1.068 405 A CA 0.132 52.319 52.037 0.251 0.000 0.743 405 A CB 1.481 20.601 19.000 0.199 0.000 1.258 405 A HN 1.024 nan 8.150 nan 0.000 0.429 406 G N -0.745 108.179 108.800 0.207 0.000 2.645 406 G HA2 0.526 4.485 3.960 -0.001 0.000 0.292 406 G HA3 0.526 4.485 3.960 -0.001 0.000 0.292 406 G C -2.163 172.746 174.900 0.014 0.000 1.415 406 G CA -0.419 44.799 45.100 0.197 0.000 0.785 406 G HN 1.059 nan 8.290 nan 0.000 0.483 407 Y N 0.849 121.119 120.300 -0.051 0.000 2.338 407 Y HA 0.542 5.092 4.550 -0.001 0.000 0.333 407 Y C -1.022 174.724 175.900 -0.256 0.000 0.968 407 Y CA -0.921 57.102 58.100 -0.129 0.000 1.123 407 Y CB 2.197 40.691 38.460 0.057 0.000 1.165 407 Y HN 0.453 nan 8.280 nan 0.000 0.452 408 D N 6.783 126.765 120.400 -0.697 0.000 2.380 408 D HA 0.096 4.735 4.640 -0.001 0.000 0.230 408 D C 1.302 177.274 176.300 -0.546 0.000 1.154 408 D CA -0.164 53.513 54.000 -0.539 0.000 0.859 408 D CB 0.515 41.017 40.800 -0.497 0.000 1.045 408 D HN 0.728 nan 8.370 nan 0.000 0.495 409 I N 1.577 121.838 120.570 -0.515 0.000 2.454 409 I HA -0.177 3.993 4.170 -0.001 0.000 0.254 409 I C 0.818 176.717 176.117 -0.364 0.000 1.156 409 I CA 0.946 61.965 61.300 -0.468 0.000 1.433 409 I CB -0.283 37.314 38.000 -0.673 0.000 1.082 409 I HN 0.287 nan 8.210 nan 0.000 0.432 410 H N 1.880 120.867 119.070 -0.138 0.000 2.539 410 H HA 0.471 5.026 4.556 -0.001 0.000 0.267 410 H C 1.161 176.425 175.328 -0.107 0.000 0.982 410 H CA 0.112 56.105 56.048 -0.093 0.000 1.146 410 H CB -0.388 29.341 29.762 -0.056 0.000 1.382 410 H HN 0.435 nan 8.280 nan 0.000 0.577 411 A N 1.166 123.925 122.820 -0.102 0.000 2.445 411 A HA 0.188 4.508 4.320 -0.001 0.000 0.242 411 A C 1.593 179.128 177.584 -0.081 0.000 1.075 411 A CA 0.302 52.267 52.037 -0.120 0.000 0.777 411 A CB 0.466 19.321 19.000 -0.241 0.000 1.013 411 A HN 0.415 nan 8.150 nan 0.000 0.493 412 S N 0.950 116.616 115.700 -0.058 0.000 2.343 412 S HA -0.126 4.343 4.470 -0.001 0.000 0.219 412 S C 0.631 175.204 174.600 -0.045 0.000 1.033 412 S CA 1.353 59.530 58.200 -0.038 0.000 1.014 412 S CB -0.449 62.734 63.200 -0.028 0.000 0.915 412 S HN 0.839 nan 8.310 nan 0.000 0.435 413 D N 2.735 123.097 120.400 -0.062 0.000 2.396 413 D HA 0.415 5.054 4.640 -0.001 0.000 0.225 413 D C -2.024 174.227 176.300 -0.083 0.000 1.121 413 D CA -2.652 51.315 54.000 -0.055 0.000 0.853 413 D CB 1.461 42.235 40.800 -0.043 0.000 1.043 413 D HN -0.074 nan 8.370 nan 0.000 0.500 414 P HA -0.188 nan 4.420 nan 0.000 0.216 414 P C 1.238 178.541 177.300 0.004 0.000 1.150 414 P CA 1.001 64.094 63.100 -0.012 0.000 0.843 414 P CB 0.258 31.998 31.700 0.066 0.000 0.787 415 Q N -0.689 119.111 119.800 -0.001 0.000 2.226 415 Q HA -0.071 4.268 4.340 -0.001 0.000 0.204 415 Q C 1.684 177.658 176.000 -0.045 0.000 0.975 415 Q CA 1.785 57.589 55.803 0.001 0.000 0.866 415 Q CB -0.591 28.152 28.738 0.008 0.000 0.915 415 Q HN 0.370 nan 8.270 nan 0.000 0.440 416 S N -1.904 113.746 115.700 -0.083 0.000 2.593 416 S HA 0.396 4.865 4.470 -0.001 0.000 0.236 416 S C 1.423 175.899 174.600 -0.207 0.000 0.991 416 S CA 0.209 58.342 58.200 -0.111 0.000 0.963 416 S CB 0.637 63.792 63.200 -0.074 0.000 0.865 416 S HN 0.216 nan 8.310 nan 0.000 0.488 417 A N 1.391 124.010 122.820 -0.335 0.000 2.216 417 A HA 0.424 4.743 4.320 -0.001 0.000 0.214 417 A C 1.369 178.568 177.584 -0.641 0.000 1.160 417 A CA 0.485 52.158 52.037 -0.606 0.000 0.725 417 A CB -1.126 17.231 19.000 -1.071 0.000 0.784 417 A HN 0.696 nan 8.150 nan 0.000 0.472 418 G N -0.140 108.434 108.800 -0.377 0.000 2.491 418 G HA2 0.444 4.403 3.960 -0.001 0.000 0.242 418 G HA3 0.444 4.403 3.960 -0.001 0.000 0.242 418 G C -0.078 174.673 174.900 -0.249 0.000 1.266 418 G CA -0.409 44.550 45.100 -0.234 0.000 0.844 418 G HN 0.280 nan 8.290 nan 0.000 0.571 419 R N 0.849 121.206 120.500 -0.238 0.000 2.673 419 R HA 0.494 4.833 4.340 -0.001 0.000 0.281 419 R C -1.029 175.271 176.300 0.001 0.000 0.991 419 R CA -0.730 55.240 56.100 -0.216 0.000 0.896 419 R CB 2.217 32.123 30.300 -0.656 0.000 1.201 419 R HN 0.478 nan 8.270 nan 0.000 0.457 420 I N 2.067 122.676 120.570 0.065 0.000 2.499 420 I HA 0.405 4.574 4.170 -0.001 0.000 0.288 420 I C -0.693 175.503 176.117 0.132 0.000 1.048 420 I CA -1.028 60.344 61.300 0.121 0.000 1.062 420 I CB 2.487 40.533 38.000 0.076 0.000 1.238 420 I HN 0.097 nan 8.210 nan 0.000 0.426 421 V N 4.463 124.484 119.914 0.177 0.000 2.588 421 V HA 0.511 4.631 4.120 -0.001 0.000 0.304 421 V C -0.041 176.071 176.094 0.030 0.000 1.042 421 V CA -0.572 61.775 62.300 0.078 0.000 0.877 421 V CB 1.966 33.829 31.823 0.067 0.000 0.996 421 V HN 0.848 nan 8.190 nan 0.000 0.425 422 S N 3.487 119.119 115.700 -0.114 0.000 2.681 422 S HA 0.906 5.375 4.470 -0.001 0.000 0.299 422 S C -1.044 173.373 174.600 -0.306 0.000 1.113 422 S CA -0.621 57.562 58.200 -0.029 0.000 1.013 422 S CB 1.747 64.959 63.200 0.019 0.000 1.076 422 S HN 0.373 nan 8.310 nan 0.000 0.534 423 F N 0.386 120.378 119.950 0.069 0.000 2.588 423 F HA 0.476 5.003 4.527 -0.001 0.000 0.310 423 F C -0.279 175.547 175.800 0.043 0.000 1.082 423 F CA -0.818 57.223 58.000 0.067 0.000 0.929 423 F CB 1.948 40.969 39.000 0.035 0.000 1.254 423 F HN 0.765 nan 8.300 nan 0.000 0.455 424 D N 0.806 121.319 120.400 0.189 0.000 2.442 424 D HA 0.535 5.174 4.640 -0.001 0.000 0.254 424 D C 0.758 177.137 176.300 0.131 0.000 1.069 424 D CA -0.639 53.432 54.000 0.118 0.000 1.017 424 D CB 1.067 41.896 40.800 0.048 0.000 1.172 424 D HN 0.532 nan 8.370 nan 0.000 0.561 425 A N -0.079 122.797 122.820 0.094 0.000 2.024 425 A HA 0.076 4.396 4.320 -0.001 0.000 0.220 425 A C 1.944 179.577 177.584 0.083 0.000 1.164 425 A CA 1.826 53.918 52.037 0.091 0.000 0.643 425 A CB -1.130 17.911 19.000 0.067 0.000 0.806 425 A HN 0.695 nan 8.150 nan 0.000 0.451 426 A N -2.151 120.710 122.820 0.069 0.000 2.275 426 A HA 0.446 4.765 4.320 -0.001 0.000 0.212 426 A C 1.646 179.276 177.584 0.078 0.000 1.201 426 A CA 1.065 53.137 52.037 0.058 0.000 0.843 426 A CB -0.715 18.305 19.000 0.033 0.000 0.873 426 A HN 1.814 nan 8.150 nan 0.000 0.492 427 G N -1.702 107.170 108.800 0.121 0.000 2.176 427 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.232 427 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.232 427 G C 0.671 175.714 174.900 0.238 0.000 0.986 427 G CA 0.069 45.279 45.100 0.183 0.000 0.643 427 G HN 1.383 nan 8.290 nan 0.000 0.522 428 G N 0.459 109.326 108.800 0.112 0.000 2.406 428 G HA2 0.492 4.451 3.960 -0.001 0.000 0.251 428 G HA3 0.492 4.451 3.960 -0.001 0.000 0.251 428 G C 0.521 175.400 174.900 -0.035 0.000 1.271 428 G CA 0.247 45.322 45.100 -0.041 0.000 0.859 428 G HN 0.950 nan 8.290 nan 0.000 0.540 429 W N 1.288 122.467 121.300 -0.201 0.000 2.820 429 W HA 0.691 5.351 4.660 -0.000 0.000 0.350 429 W C -1.092 175.230 176.519 -0.329 0.000 1.116 429 W CA -1.666 55.386 57.345 -0.488 0.000 1.146 429 W CB 1.559 30.598 29.460 -0.701 0.000 1.433 429 W HN 0.481 nan 8.180 nan 0.000 0.561 430 N N 0.828 119.460 118.700 -0.113 0.000 2.478 430 N HA 0.341 5.081 4.740 -0.001 0.000 0.291 430 N C -1.816 173.720 175.510 0.043 0.000 1.090 430 N CA -0.463 52.535 53.050 -0.087 0.000 0.911 430 N CB 1.650 40.044 38.487 -0.155 0.000 1.546 430 N HN 0.447 nan 8.380 nan 0.000 0.500 431 I N 1.925 122.588 120.570 0.156 0.000 2.421 431 I HA 0.119 4.288 4.170 -0.001 0.000 0.291 431 I C 0.591 176.729 176.117 0.034 0.000 1.089 431 I CA -0.349 61.030 61.300 0.133 0.000 1.354 431 I CB 0.474 38.590 38.000 0.193 0.000 1.413 431 I HN 0.565 nan 8.210 nan 0.000 0.513 432 E N 6.319 126.521 120.200 0.003 0.000 2.384 432 E HA 0.018 4.367 4.350 -0.001 0.000 0.266 432 E C 0.235 176.798 176.600 -0.061 0.000 1.012 432 E CA 0.472 56.840 56.400 -0.053 0.000 0.901 432 E CB 0.678 30.334 29.700 -0.072 0.000 0.967 432 E HN 0.395 nan 8.360 nan 0.000 0.435 433 E N 3.318 123.465 120.200 -0.088 0.000 2.562 433 E HA -0.001 4.349 4.350 -0.001 0.000 0.214 433 E C 0.376 176.913 176.600 -0.104 0.000 0.979 433 E CA 0.057 56.412 56.400 -0.074 0.000 1.002 433 E CB 0.585 30.256 29.700 -0.049 0.000 1.048 433 E HN 0.564 nan 8.360 nan 0.000 0.488 434 E N 0.303 120.387 120.200 -0.194 0.000 2.481 434 E HA 0.036 4.385 4.350 -0.001 0.000 0.195 434 E C 1.166 177.517 176.600 -0.416 0.000 1.047 434 E CA 0.848 57.074 56.400 -0.290 0.000 0.867 434 E CB 0.118 29.566 29.700 -0.420 0.000 0.858 434 E HN 0.338 nan 8.360 nan 0.000 0.513 435 G N -0.915 107.691 108.800 -0.323 0.000 2.254 435 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.225 435 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.225 435 G C -0.141 174.586 174.900 -0.288 0.000 1.003 435 G CA 0.201 45.122 45.100 -0.300 0.000 0.622 435 G HN 0.315 nan 8.290 nan 0.000 0.507 436 Y N -1.660 118.459 120.300 -0.302 0.000 2.689 436 Y HA 0.876 5.425 4.550 -0.001 0.000 0.333 436 Y C -0.726 175.119 175.900 -0.091 0.000 1.208 436 Y CA -1.171 56.821 58.100 -0.180 0.000 1.055 436 Y CB 0.991 39.301 38.460 -0.250 0.000 1.304 436 Y HN 0.470 nan 8.280 nan 0.000 0.455 437 Q N 1.295 121.199 119.800 0.174 0.000 2.633 437 Q HA 0.879 5.218 4.340 -0.001 0.000 0.289 437 Q C -2.061 174.035 176.000 0.159 0.000 0.940 437 Q CA -0.130 55.742 55.803 0.114 0.000 0.785 437 Q CB 2.509 31.272 28.738 0.043 0.000 1.467 437 Q HN 1.436 nan 8.270 nan 0.000 0.401 438 A N 0.486 123.382 122.820 0.126 0.000 2.594 438 A HA 0.841 5.161 4.320 -0.001 0.000 0.295 438 A C -1.398 176.243 177.584 0.096 0.000 1.071 438 A CA 0.010 52.117 52.037 0.116 0.000 0.685 438 A CB 1.174 20.243 19.000 0.115 0.000 1.285 438 A HN 1.236 nan 8.150 nan 0.000 0.405 439 V N -1.403 118.569 119.914 0.097 0.000 3.040 439 V HA 1.040 5.160 4.120 -0.001 0.000 0.312 439 V C 0.334 176.476 176.094 0.079 0.000 1.115 439 V CA -0.117 62.235 62.300 0.087 0.000 0.998 439 V CB 0.897 32.783 31.823 0.104 0.000 1.042 439 V HN 2.913 nan 8.190 nan 0.000 0.433 440 G N 1.821 110.661 108.800 0.067 0.000 2.479 440 G HA2 0.118 4.077 3.960 -0.001 0.000 0.686 440 G HA3 0.118 4.077 3.960 -0.001 0.000 0.686 440 G C 0.444 175.378 174.900 0.057 0.000 1.295 440 G CA 0.310 45.447 45.100 0.063 0.000 0.922 440 G HN 2.234 nan 8.290 nan 0.000 0.582 441 S N -1.195 114.542 115.700 0.060 0.000 2.469 441 S HA 0.148 4.617 4.470 -0.001 0.000 0.238 441 S C 2.048 176.716 174.600 0.115 0.000 0.998 441 S CA 1.908 60.150 58.200 0.069 0.000 0.957 441 S CB 0.080 63.323 63.200 0.071 0.000 0.764 441 S HN 2.121 nan 8.310 nan 0.000 0.514 442 G N 1.104 109.985 108.800 0.134 0.000 3.233 442 G HA2 0.227 4.186 3.960 -0.001 0.000 0.234 442 G HA3 0.227 4.186 3.960 -0.001 0.000 0.234 442 G C 1.257 176.260 174.900 0.171 0.000 1.137 442 G CA 0.312 45.557 45.100 0.241 0.000 0.763 442 G HN 0.631 nan 8.290 nan 0.000 0.549 443 S N 0.485 116.230 115.700 0.076 0.000 2.399 443 S HA -0.070 4.399 4.470 -0.001 0.000 0.231 443 S C 2.151 176.752 174.600 0.001 0.000 1.022 443 S CA 0.647 58.879 58.200 0.052 0.000 0.983 443 S CB -0.203 63.025 63.200 0.046 0.000 0.803 443 S HN 0.073 nan 8.310 nan 0.000 0.480 444 L N 0.596 121.743 121.223 -0.127 0.000 2.056 444 L HA 0.198 4.537 4.340 -0.001 0.000 0.207 444 L C 2.262 179.018 176.870 -0.190 0.000 1.078 444 L CA 1.250 55.961 54.840 -0.216 0.000 0.749 444 L CB -1.556 40.272 42.059 -0.385 0.000 0.901 444 L HN 0.265 nan 8.230 nan 0.000 0.433 445 F N -0.373 119.593 119.950 0.027 0.000 2.134 445 F HA -0.140 4.386 4.527 -0.001 0.000 0.299 445 F C 2.478 178.290 175.800 0.021 0.000 1.097 445 F CA 1.023 59.035 58.000 0.020 0.000 1.264 445 F CB -1.336 37.670 39.000 0.011 0.000 1.001 445 F HN 0.063 nan 8.300 nan 0.000 0.479 446 A N 0.089 123.025 122.820 0.192 0.000 1.877 446 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 446 A C 2.266 179.880 177.584 0.049 0.000 1.186 446 A CA 1.644 53.750 52.037 0.114 0.000 0.620 446 A CB -0.650 18.414 19.000 0.106 0.000 0.822 446 A HN 0.311 nan 8.150 nan 0.000 0.443 447 K N -0.158 120.283 120.400 0.067 0.000 2.097 447 K HA -0.066 4.253 4.320 -0.001 0.000 0.206 447 K C 2.283 178.909 176.600 0.044 0.000 1.049 447 K CA 1.432 57.773 56.287 0.090 0.000 0.933 447 K CB -0.167 32.435 32.500 0.170 0.000 0.717 447 K HN 0.428 nan 8.250 nan 0.000 0.442 448 S N 0.384 116.115 115.700 0.052 0.000 2.423 448 S HA -0.118 4.351 4.470 -0.001 0.000 0.231 448 S C 1.966 176.583 174.600 0.030 0.000 1.014 448 S CA 1.216 59.448 58.200 0.054 0.000 0.965 448 S CB -0.071 63.172 63.200 0.070 0.000 0.785 448 S HN 0.306 nan 8.310 nan 0.000 0.495 449 S N 1.306 117.020 115.700 0.023 0.000 2.362 449 S HA 0.063 4.532 4.470 -0.001 0.000 0.221 449 S C 1.898 176.455 174.600 -0.072 0.000 1.032 449 S CA 0.811 59.017 58.200 0.010 0.000 0.973 449 S CB -0.293 62.934 63.200 0.045 0.000 0.849 449 S HN 0.430 nan 8.310 nan 0.000 0.465 450 M N 1.084 120.562 119.600 -0.204 0.000 2.213 450 M HA -0.076 4.403 4.480 -0.001 0.000 0.263 450 M C 2.279 178.309 176.300 -0.449 0.000 1.062 450 M CA 1.337 56.379 55.300 -0.429 0.000 1.105 450 M CB -0.336 31.739 32.600 -0.875 0.000 1.385 450 M HN 0.317 nan 8.290 nan 0.000 0.417 451 K N 0.586 120.809 120.400 -0.295 0.000 2.103 451 K HA -0.181 4.138 4.320 -0.001 0.000 0.207 451 K C 1.773 178.406 176.600 0.055 0.000 1.048 451 K CA 1.244 57.535 56.287 0.007 0.000 0.930 451 K CB 0.184 32.752 32.500 0.113 0.000 0.716 451 K HN 0.131 nan 8.250 nan 0.000 0.444 452 K N 0.163 120.575 120.400 0.021 0.000 2.262 452 K HA 0.044 4.363 4.320 -0.001 0.000 0.200 452 K C 1.885 178.508 176.600 0.039 0.000 1.049 452 K CA 0.619 56.930 56.287 0.040 0.000 0.979 452 K CB 0.286 32.806 32.500 0.033 0.000 0.773 452 K HN 0.249 nan 8.250 nan 0.000 0.474 453 L N -0.692 120.545 121.223 0.023 0.000 2.513 453 L HA 0.063 4.403 4.340 -0.001 0.000 0.222 453 L C 2.026 178.939 176.870 0.072 0.000 1.096 453 L CA 0.049 54.907 54.840 0.031 0.000 0.857 453 L CB -0.280 41.786 42.059 0.011 0.000 1.026 453 L HN -0.025 nan 8.230 nan 0.000 0.469 454 Y N 1.857 122.126 120.300 -0.053 0.000 2.256 454 Y HA -0.314 4.236 4.550 -0.001 0.000 0.288 454 Y C 2.835 178.763 175.900 0.047 0.000 1.155 454 Y CA 1.354 59.456 58.100 0.004 0.000 1.203 454 Y CB -0.255 38.248 38.460 0.072 0.000 0.980 454 Y HN 0.287 nan 8.280 nan 0.000 0.530 455 S N -0.825 114.873 115.700 -0.003 0.000 2.500 455 S HA -0.213 4.256 4.470 -0.001 0.000 0.239 455 S C 1.518 176.053 174.600 -0.109 0.000 0.989 455 S CA 1.226 59.379 58.200 -0.080 0.000 0.951 455 S CB -0.491 62.710 63.200 0.002 0.000 0.759 455 S HN 0.681 nan 8.310 nan 0.000 0.523 456 Q N 0.596 120.345 119.800 -0.085 0.000 2.444 456 Q HA 0.222 4.561 4.340 -0.001 0.000 0.206 456 Q C -0.387 175.555 176.000 -0.097 0.000 0.948 456 Q CA 0.059 55.820 55.803 -0.070 0.000 0.946 456 Q CB 0.204 28.919 28.738 -0.038 0.000 1.027 456 Q HN 0.408 nan 8.270 nan 0.000 0.513 457 V N 1.955 121.763 119.914 -0.177 0.000 2.405 457 V HA 0.028 4.147 4.120 -0.001 0.000 0.264 457 V C 1.066 177.088 176.094 -0.120 0.000 1.048 457 V CA 0.718 62.928 62.300 -0.150 0.000 0.966 457 V CB 0.879 32.585 31.823 -0.195 0.000 1.015 457 V HN 0.356 nan 8.190 nan 0.000 0.477 458 T N -0.409 114.113 114.554 -0.054 0.000 2.975 458 T HA 0.302 4.651 4.350 -0.001 0.000 0.261 458 T C 0.073 174.790 174.700 0.029 0.000 0.984 458 T CA 0.353 62.442 62.100 -0.018 0.000 0.911 458 T CB 0.257 69.110 68.868 -0.026 0.000 1.127 458 T HN 0.723 nan 8.240 nan 0.000 0.514 459 D N -1.161 119.240 120.400 0.002 0.000 2.865 459 D HA 0.437 5.077 4.640 -0.001 0.000 0.343 459 D C 1.317 177.390 176.300 -0.379 0.000 1.372 459 D CA -0.257 53.730 54.000 -0.022 0.000 0.862 459 D CB 0.218 40.994 40.800 -0.041 0.000 1.425 459 D HN -0.055 nan 8.370 nan 0.000 0.501 460 G N -0.636 107.725 108.800 -0.732 0.000 2.440 460 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 460 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 460 G C 1.039 175.634 174.900 -0.508 0.000 1.154 460 G CA 1.413 45.822 45.100 -1.152 0.000 0.767 460 G HN 0.609 nan 8.290 nan 0.000 0.552 461 D N 0.272 120.501 120.400 -0.284 0.000 2.149 461 D HA -0.099 4.541 4.640 -0.001 0.000 0.201 461 D C 2.829 179.047 176.300 -0.137 0.000 0.972 461 D CA 1.499 55.395 54.000 -0.174 0.000 0.835 461 D CB 0.008 40.737 40.800 -0.117 0.000 0.966 461 D HN 0.375 nan 8.370 nan 0.000 0.476 462 S N -1.081 114.542 115.700 -0.128 0.000 2.428 462 S HA 0.004 4.473 4.470 -0.001 0.000 0.230 462 S C 2.235 176.794 174.600 -0.069 0.000 1.014 462 S CA 0.783 58.933 58.200 -0.084 0.000 0.957 462 S CB -0.634 62.525 63.200 -0.068 0.000 0.784 462 S HN 0.275 nan 8.310 nan 0.000 0.499 463 G N 1.992 110.728 108.800 -0.108 0.000 2.402 463 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.216 463 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.216 463 G C 1.355 176.253 174.900 -0.003 0.000 1.162 463 G CA 0.932 46.020 45.100 -0.020 0.000 0.777 463 G HN 0.473 nan 8.290 nan 0.000 0.539 464 L N 0.396 121.576 121.223 -0.072 0.000 2.093 464 L HA 0.169 4.509 4.340 -0.001 0.000 0.208 464 L C 2.680 179.540 176.870 -0.016 0.000 1.085 464 L CA 1.835 56.655 54.840 -0.033 0.000 0.755 464 L CB -0.456 41.563 42.059 -0.067 0.000 0.904 464 L HN 0.208 nan 8.230 nan 0.000 0.435 465 R N -0.984 119.496 120.500 -0.034 0.000 2.070 465 R HA -0.130 4.210 4.340 -0.001 0.000 0.233 465 R C 2.098 178.397 176.300 -0.002 0.000 1.137 465 R CA 1.946 58.030 56.100 -0.027 0.000 0.945 465 R CB -0.375 29.900 30.300 -0.042 0.000 0.845 465 R HN 0.334 nan 8.270 nan 0.000 0.430 466 V N 1.136 121.056 119.914 0.010 0.000 2.392 466 V HA -0.241 3.878 4.120 -0.001 0.000 0.249 466 V C 2.445 178.566 176.094 0.045 0.000 1.059 466 V CA 1.895 64.213 62.300 0.030 0.000 1.051 466 V CB -0.646 31.210 31.823 0.055 0.000 0.658 466 V HN 0.547 nan 8.190 nan 0.000 0.455 467 A N -0.373 122.483 122.820 0.059 0.000 1.898 467 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 467 A C 2.364 179.992 177.584 0.073 0.000 1.181 467 A CA 1.947 54.028 52.037 0.073 0.000 0.620 467 A CB -0.558 18.493 19.000 0.086 0.000 0.819 467 A HN 0.346 nan 8.150 nan 0.000 0.442 468 V N -0.136 119.815 119.914 0.062 0.000 2.427 468 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 468 V C 2.463 178.621 176.094 0.107 0.000 1.051 468 V CA 2.186 64.535 62.300 0.081 0.000 1.048 468 V CB -0.624 31.231 31.823 0.053 0.000 0.666 468 V HN 0.765 nan 8.190 nan 0.000 0.456 469 E N 0.257 120.499 120.200 0.070 0.000 2.106 469 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 469 E C 2.229 178.909 176.600 0.133 0.000 0.984 469 E CA 1.166 57.617 56.400 0.085 0.000 0.806 469 E CB -0.196 29.517 29.700 0.023 0.000 0.750 469 E HN 0.570 nan 8.360 nan 0.000 0.458 470 A N 0.890 123.764 122.820 0.090 0.000 1.902 470 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 470 A C 2.155 179.804 177.584 0.109 0.000 1.181 470 A CA 1.060 53.145 52.037 0.081 0.000 0.623 470 A CB -0.628 18.397 19.000 0.041 0.000 0.818 470 A HN 0.305 nan 8.150 nan 0.000 0.443 471 L N -2.248 119.044 121.223 0.116 0.000 2.083 471 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 471 L C 2.567 179.505 176.870 0.112 0.000 1.083 471 L CA 1.652 56.557 54.840 0.109 0.000 0.752 471 L CB -0.579 41.545 42.059 0.107 0.000 0.899 471 L HN 0.599 nan 8.230 nan 0.000 0.433 472 Y N 0.940 121.261 120.300 0.034 0.000 2.200 472 Y HA -0.274 4.275 4.550 -0.001 0.000 0.290 472 Y C 2.368 178.271 175.900 0.004 0.000 1.137 472 Y CA 1.683 59.796 58.100 0.022 0.000 1.163 472 Y CB -0.064 38.411 38.460 0.025 0.000 0.988 472 Y HN 0.202 nan 8.280 nan 0.000 0.518 473 D N -0.112 120.379 120.400 0.151 0.000 2.144 473 D HA -0.149 4.490 4.640 -0.001 0.000 0.200 473 D C 2.230 178.509 176.300 -0.035 0.000 0.978 473 D CA 1.258 55.293 54.000 0.059 0.000 0.833 473 D CB -0.333 40.536 40.800 0.115 0.000 0.961 473 D HN 0.489 nan 8.370 nan 0.000 0.470 474 A N 1.255 124.092 122.820 0.028 0.000 1.877 474 A HA -0.061 4.259 4.320 -0.001 0.000 0.216 474 A C 2.335 179.869 177.584 -0.083 0.000 1.186 474 A CA 2.126 54.195 52.037 0.053 0.000 0.620 474 A CB -0.636 18.429 19.000 0.110 0.000 0.822 474 A HN 0.233 nan 8.150 nan 0.000 0.443 475 A N -0.486 122.258 122.820 -0.128 0.000 1.969 475 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 475 A C 1.813 179.234 177.584 -0.273 0.000 1.169 475 A CA 1.982 53.906 52.037 -0.187 0.000 0.635 475 A CB -0.581 18.295 19.000 -0.206 0.000 0.810 475 A HN 0.475 nan 8.150 nan 0.000 0.445 476 D N -0.233 119.958 120.400 -0.349 0.000 2.178 476 D HA -0.108 4.531 4.640 -0.001 0.000 0.201 476 D C 0.875 176.983 176.300 -0.320 0.000 0.980 476 D CA 1.364 55.164 54.000 -0.334 0.000 0.842 476 D CB -0.013 40.608 40.800 -0.297 0.000 0.948 476 D HN 0.419 nan 8.370 nan 0.000 0.472 477 D N -0.990 119.136 120.400 -0.457 0.000 2.454 477 D HA 0.036 4.675 4.640 -0.001 0.000 0.214 477 D C -0.327 175.615 176.300 -0.596 0.000 1.088 477 D CA 0.058 53.636 54.000 -0.702 0.000 0.855 477 D CB 0.517 40.470 40.800 -1.413 0.000 1.025 477 D HN 0.168 nan 8.370 nan 0.000 0.502 478 D N 0.150 120.344 120.400 -0.345 0.000 2.471 478 D HA 0.072 4.711 4.640 -0.001 0.000 0.245 478 D C 1.180 177.440 176.300 -0.066 0.000 1.116 478 D CA -0.408 53.539 54.000 -0.087 0.000 0.853 478 D CB 1.381 42.242 40.800 0.103 0.000 1.123 478 D HN -0.190 nan 8.370 nan 0.000 0.540 479 S N 2.493 118.163 115.700 -0.050 0.000 2.469 479 S HA -0.118 4.351 4.470 -0.001 0.000 0.238 479 S C 1.701 176.286 174.600 -0.025 0.000 0.998 479 S CA 0.669 58.841 58.200 -0.046 0.000 0.957 479 S CB -0.102 63.077 63.200 -0.035 0.000 0.764 479 S HN 0.436 nan 8.310 nan 0.000 0.514 480 A N 0.579 123.397 122.820 -0.003 0.000 2.251 480 A HA 0.345 4.665 4.320 -0.001 0.000 0.209 480 A C 0.914 178.501 177.584 0.005 0.000 1.187 480 A CA 0.195 52.235 52.037 0.006 0.000 0.823 480 A CB -0.187 18.828 19.000 0.023 0.000 0.846 480 A HN 0.441 nan 8.150 nan 0.000 0.486 481 T N 0.473 115.025 114.554 -0.004 0.000 2.794 481 T HA 0.518 4.867 4.350 -0.001 0.000 0.280 481 T C 0.339 175.017 174.700 -0.036 0.000 0.987 481 T CA -0.006 62.091 62.100 -0.005 0.000 0.993 481 T CB 1.530 70.406 68.868 0.012 0.000 0.939 481 T HN 0.310 nan 8.240 nan 0.000 0.449 482 G N 1.663 110.445 108.800 -0.029 0.000 2.339 482 G HA2 0.533 4.492 3.960 -0.001 0.000 0.287 482 G HA3 0.533 4.492 3.960 -0.001 0.000 0.287 482 G C 0.484 175.348 174.900 -0.059 0.000 1.163 482 G CA -0.573 44.498 45.100 -0.049 0.000 0.872 482 G HN 0.860 nan 8.290 nan 0.000 0.464 483 G N 1.858 110.601 108.800 -0.095 0.000 2.588 483 G HA2 0.553 4.512 3.960 -0.001 0.000 0.281 483 G HA3 0.553 4.512 3.960 -0.001 0.000 0.281 483 G C -2.420 172.444 174.900 -0.060 0.000 1.236 483 G CA -1.061 43.978 45.100 -0.102 0.000 0.969 483 G HN 0.519 nan 8.290 nan 0.000 0.504 484 P HA 0.135 nan 4.420 nan 0.000 0.268 484 P C -0.864 176.296 177.300 -0.232 0.000 1.204 484 P CA 0.064 63.108 63.100 -0.093 0.000 0.768 484 P CB 0.831 32.636 31.700 0.175 0.000 0.842 485 D N 3.353 123.483 120.400 -0.450 0.000 2.472 485 D HA 0.104 4.744 4.640 -0.001 0.000 0.234 485 D C 0.632 176.713 176.300 -0.366 0.000 1.088 485 D CA -0.359 53.457 54.000 -0.307 0.000 0.882 485 D CB 0.512 41.173 40.800 -0.231 0.000 1.037 485 D HN -0.028 nan 8.370 nan 0.000 0.520 486 L N 3.643 124.746 121.223 -0.201 0.000 2.201 486 L HA -0.072 4.267 4.340 -0.001 0.000 0.212 486 L C 2.348 179.189 176.870 -0.049 0.000 1.105 486 L CA 0.849 55.639 54.840 -0.084 0.000 0.775 486 L CB -0.452 41.616 42.059 0.016 0.000 0.913 486 L HN 0.350 nan 8.230 nan 0.000 0.440 487 V N -0.679 119.199 119.914 -0.060 0.000 2.379 487 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 487 V C 2.368 178.439 176.094 -0.039 0.000 1.044 487 V CA 1.565 63.843 62.300 -0.036 0.000 1.036 487 V CB -0.424 31.378 31.823 -0.035 0.000 0.664 487 V HN 0.406 nan 8.190 nan 0.000 0.453 488 R N -0.244 120.213 120.500 -0.071 0.000 2.300 488 R HA 0.267 4.606 4.340 -0.001 0.000 0.199 488 R C 1.471 177.737 176.300 -0.057 0.000 0.920 488 R CA 0.630 56.695 56.100 -0.059 0.000 1.046 488 R CB 0.283 30.543 30.300 -0.068 0.000 0.984 488 R HN 0.554 nan 8.270 nan 0.000 0.493 489 G N 2.066 110.808 108.800 -0.096 0.000 2.246 489 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.273 489 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.273 489 G C -0.019 174.833 174.900 -0.081 0.000 1.055 489 G CA -0.031 45.059 45.100 -0.018 0.000 0.851 489 G HN 0.236 nan 8.290 nan 0.000 0.500 490 I N -0.451 119.903 120.570 -0.359 0.000 2.377 490 I HA 0.714 4.883 4.170 -0.001 0.000 0.293 490 I C 0.087 175.877 176.117 -0.545 0.000 0.987 490 I CA -0.881 60.269 61.300 -0.250 0.000 1.185 490 I CB 1.119 39.029 38.000 -0.150 0.000 1.341 490 I HN -0.005 nan 8.210 nan 0.000 0.455 491 F N 5.018 124.974 119.950 0.010 0.000 2.620 491 F HA 0.545 5.072 4.527 -0.001 0.000 0.320 491 F C -2.324 173.483 175.800 0.013 0.000 1.069 491 F CA -2.450 55.561 58.000 0.017 0.000 0.953 491 F CB 1.058 40.069 39.000 0.018 0.000 1.322 491 F HN 0.188 nan 8.300 nan 0.000 0.479 492 P HA 0.091 nan 4.420 nan 0.000 0.267 492 P C -0.493 176.869 177.300 0.104 0.000 1.201 492 P CA -0.053 63.121 63.100 0.124 0.000 0.775 492 P CB 0.397 32.172 31.700 0.125 0.000 0.854 493 T N -0.834 113.754 114.554 0.057 0.000 2.934 493 T HA 0.803 5.152 4.350 -0.001 0.000 0.283 493 T C -0.485 174.235 174.700 0.034 0.000 1.005 493 T CA -0.763 61.357 62.100 0.034 0.000 1.041 493 T CB 1.431 70.296 68.868 -0.006 0.000 1.042 493 T HN 0.459 nan 8.240 nan 0.000 0.505 494 A N 0.850 123.687 122.820 0.028 0.000 2.594 494 A HA 0.710 5.030 4.320 -0.001 0.000 0.295 494 A C -1.260 176.346 177.584 0.037 0.000 1.071 494 A CA -0.811 51.250 52.037 0.039 0.000 0.685 494 A CB 1.763 20.787 19.000 0.041 0.000 1.285 494 A HN 0.889 nan 8.150 nan 0.000 0.405 495 V N 2.229 122.177 119.914 0.058 0.000 2.588 495 V HA 0.525 4.645 4.120 -0.001 0.000 0.304 495 V C -0.592 175.556 176.094 0.090 0.000 1.042 495 V CA -0.285 62.053 62.300 0.064 0.000 0.877 495 V CB 1.685 33.554 31.823 0.076 0.000 0.996 495 V HN 0.745 nan 8.190 nan 0.000 0.425 496 I N 5.418 126.038 120.570 0.083 0.000 2.474 496 I HA 0.567 4.736 4.170 -0.001 0.000 0.294 496 I C -0.870 175.317 176.117 0.116 0.000 1.005 496 I CA -0.563 60.815 61.300 0.129 0.000 1.113 496 I CB 1.986 40.047 38.000 0.102 0.000 1.289 496 I HN 0.426 nan 8.210 nan 0.000 0.436 497 I N 5.210 125.874 120.570 0.158 0.000 2.499 497 I HA 0.377 4.547 4.170 -0.001 0.000 0.288 497 I C -1.145 175.007 176.117 0.059 0.000 1.048 497 I CA -0.538 60.821 61.300 0.099 0.000 1.062 497 I CB 1.836 39.927 38.000 0.152 0.000 1.238 497 I HN 0.562 nan 8.210 nan 0.000 0.426 498 D N 4.647 124.979 120.400 -0.113 0.000 2.904 498 D HA 0.451 5.090 4.640 -0.001 0.000 0.290 498 D C 0.870 176.644 176.300 -0.876 0.000 1.180 498 D CA -0.487 53.266 54.000 -0.412 0.000 1.065 498 D CB 0.753 41.478 40.800 -0.124 0.000 1.386 498 D HN 0.361 nan 8.370 nan 0.000 0.599 499 A N -0.586 121.656 122.820 -0.964 0.000 2.032 499 A HA -0.152 4.168 4.320 -0.001 0.000 0.221 499 A C 1.185 178.695 177.584 -0.125 0.000 1.165 499 A CA 1.734 53.389 52.037 -0.636 0.000 0.645 499 A CB -0.783 18.080 19.000 -0.228 0.000 0.807 499 A HN 0.515 nan 8.150 nan 0.000 0.453 500 D N -0.794 119.535 120.400 -0.117 0.000 2.340 500 D HA 0.358 4.997 4.640 -0.001 0.000 0.220 500 D C 1.080 177.308 176.300 -0.120 0.000 1.039 500 D CA 1.239 55.210 54.000 -0.049 0.000 0.866 500 D CB 0.078 40.848 40.800 -0.050 0.000 0.913 500 D HN 0.633 nan 8.370 nan 0.000 0.523 501 G N 0.401 109.080 108.800 -0.201 0.000 2.592 501 G HA2 0.114 4.073 3.960 -0.001 0.000 0.684 501 G HA3 0.114 4.073 3.960 -0.001 0.000 0.684 501 G C -0.657 174.091 174.900 -0.253 0.000 1.291 501 G CA -0.522 44.270 45.100 -0.515 0.000 0.891 501 G HN 0.341 nan 8.290 nan 0.000 0.544 502 A N -0.679 121.996 122.820 -0.241 0.000 2.328 502 A HA 0.870 5.189 4.320 -0.001 0.000 0.284 502 A C 0.624 178.173 177.584 -0.059 0.000 1.160 502 A CA 0.398 52.386 52.037 -0.081 0.000 0.818 502 A CB 0.659 19.640 19.000 -0.030 0.000 1.087 502 A HN 2.390 nan 8.150 nan 0.000 0.504 503 V N 0.299 120.201 119.914 -0.020 0.000 2.789 503 V HA 0.526 4.645 4.120 -0.001 0.000 0.311 503 V C -0.759 175.338 176.094 0.005 0.000 1.073 503 V CA -1.159 61.133 62.300 -0.015 0.000 0.921 503 V CB 1.906 33.717 31.823 -0.019 0.000 1.009 503 V HN 0.748 nan 8.190 nan 0.000 0.426 504 D N 2.366 122.767 120.400 0.003 0.000 2.382 504 D HA 0.309 4.948 4.640 -0.001 0.000 0.245 504 D C -0.044 176.257 176.300 0.002 0.000 1.120 504 D CA 0.218 54.221 54.000 0.006 0.000 0.890 504 D CB 2.094 42.895 40.800 0.003 0.000 1.201 504 D HN 0.531 nan 8.370 nan 0.000 0.433 505 V N 5.080 124.996 119.914 0.003 0.000 2.488 505 V HA 0.139 4.258 4.120 -0.001 0.000 0.277 505 V C -1.679 174.407 176.094 -0.013 0.000 1.046 505 V CA -1.274 61.022 62.300 -0.007 0.000 0.986 505 V CB 0.947 32.767 31.823 -0.006 0.000 0.989 505 V HN 0.453 nan 8.190 nan 0.000 0.475 506 P HA 0.019 nan 4.420 nan 0.000 0.265 506 P C 0.725 178.004 177.300 -0.035 0.000 1.193 506 P CA 0.080 63.166 63.100 -0.024 0.000 0.765 506 P CB 0.869 32.552 31.700 -0.029 0.000 0.823 507 E N 2.444 122.631 120.200 -0.022 0.000 2.171 507 E HA -0.231 4.119 4.350 -0.001 0.000 0.197 507 E C 1.645 178.180 176.600 -0.109 0.000 0.997 507 E CA 1.868 58.252 56.400 -0.027 0.000 0.810 507 E CB -0.046 29.672 29.700 0.030 0.000 0.738 507 E HN 0.552 nan 8.360 nan 0.000 0.467 508 S N 0.188 115.832 115.700 -0.093 0.000 2.402 508 S HA -0.190 4.279 4.470 -0.001 0.000 0.229 508 S C 2.084 176.587 174.600 -0.162 0.000 1.021 508 S CA 1.054 59.176 58.200 -0.129 0.000 0.974 508 S CB -0.288 62.866 63.200 -0.076 0.000 0.800 508 S HN 0.268 nan 8.310 nan 0.000 0.484 509 R N 0.796 121.222 120.500 -0.123 0.000 2.075 509 R HA 0.117 4.456 4.340 -0.001 0.000 0.232 509 R C 2.248 178.454 176.300 -0.158 0.000 1.126 509 R CA 1.534 57.563 56.100 -0.118 0.000 0.963 509 R CB -0.436 29.815 30.300 -0.082 0.000 0.858 509 R HN 0.513 nan 8.270 nan 0.000 0.435 510 I N 0.816 121.285 120.570 -0.168 0.000 2.226 510 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 510 I C 2.540 178.423 176.117 -0.390 0.000 1.100 510 I CA 1.280 62.470 61.300 -0.183 0.000 1.374 510 I CB -0.320 37.630 38.000 -0.085 0.000 1.057 510 I HN 0.278 nan 8.210 nan 0.000 0.413 511 A N 0.664 123.054 122.820 -0.716 0.000 1.908 511 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 511 A C 2.196 179.468 177.584 -0.521 0.000 1.181 511 A CA 1.903 53.194 52.037 -1.244 0.000 0.627 511 A CB -0.634 17.655 19.000 -1.186 0.000 0.818 511 A HN 0.496 nan 8.150 nan 0.000 0.445 512 E N 0.011 120.027 120.200 -0.308 0.000 2.051 512 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 512 E C 1.953 178.470 176.600 -0.138 0.000 0.991 512 E CA 1.259 57.555 56.400 -0.172 0.000 0.799 512 E CB -0.376 29.247 29.700 -0.127 0.000 0.748 512 E HN 0.628 nan 8.360 nan 0.000 0.449 513 L N 0.770 121.909 121.223 -0.141 0.000 2.046 513 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 513 L C 2.645 179.463 176.870 -0.086 0.000 1.077 513 L CA 1.075 55.855 54.840 -0.099 0.000 0.747 513 L CB -0.538 41.472 42.059 -0.081 0.000 0.896 513 L HN 0.167 nan 8.230 nan 0.000 0.432 514 A N 0.165 122.939 122.820 -0.076 0.000 1.877 514 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 514 A C 2.375 179.958 177.584 -0.002 0.000 1.186 514 A CA 1.527 53.576 52.037 0.019 0.000 0.620 514 A CB -0.484 18.662 19.000 0.244 0.000 0.822 514 A HN 0.308 nan 8.150 nan 0.000 0.443 515 R N -0.535 119.960 120.500 -0.008 0.000 2.096 515 R HA -0.060 4.279 4.340 -0.001 0.000 0.235 515 R C 2.421 178.694 176.300 -0.045 0.000 1.127 515 R CA 1.118 57.220 56.100 0.003 0.000 0.968 515 R CB -0.425 29.875 30.300 0.000 0.000 0.861 515 R HN 0.527 nan 8.270 nan 0.000 0.440 516 A N 1.068 123.847 122.820 -0.068 0.000 1.898 516 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 516 A C 2.113 179.633 177.584 -0.107 0.000 1.181 516 A CA 1.177 53.169 52.037 -0.076 0.000 0.620 516 A CB -0.398 18.558 19.000 -0.073 0.000 0.819 516 A HN 0.170 nan 8.150 nan 0.000 0.442 517 I N -0.341 120.137 120.570 -0.153 0.000 2.226 517 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 517 I C 2.298 178.231 176.117 -0.307 0.000 1.100 517 I CA 1.269 62.418 61.300 -0.253 0.000 1.374 517 I CB -0.279 37.497 38.000 -0.374 0.000 1.057 517 I HN 0.305 nan 8.210 nan 0.000 0.413 518 I N 0.474 120.879 120.570 -0.275 0.000 2.179 518 I HA -0.301 3.869 4.170 -0.001 0.000 0.242 518 I C 2.464 178.531 176.117 -0.083 0.000 1.088 518 I CA 1.574 62.769 61.300 -0.175 0.000 1.357 518 I CB -0.357 37.622 38.000 -0.036 0.000 1.051 518 I HN 0.212 nan 8.210 nan 0.000 0.409 519 E N 0.245 120.408 120.200 -0.063 0.000 2.058 519 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 519 E C 2.278 178.852 176.600 -0.044 0.000 0.997 519 E CA 1.819 58.196 56.400 -0.039 0.000 0.801 519 E CB -0.173 29.507 29.700 -0.034 0.000 0.746 519 E HN 0.349 nan 8.360 nan 0.000 0.450 520 S N 0.356 116.017 115.700 -0.064 0.000 2.374 520 S HA -0.206 4.264 4.470 -0.001 0.000 0.227 520 S C 1.809 176.380 174.600 -0.048 0.000 1.037 520 S CA 1.237 59.403 58.200 -0.058 0.000 1.024 520 S CB -0.112 63.043 63.200 -0.074 0.000 0.861 520 S HN 0.167 nan 8.310 nan 0.000 0.456 521 R N 0.843 121.306 120.500 -0.063 0.000 2.240 521 R HA 0.211 4.550 4.340 -0.001 0.000 0.203 521 R C 0.949 177.248 176.300 -0.002 0.000 1.011 521 R CA 0.288 56.371 56.100 -0.027 0.000 1.007 521 R CB -0.182 30.107 30.300 -0.018 0.000 0.911 521 R HN 0.340 nan 8.270 nan 0.000 0.468 522 S N 0.000 115.696 115.700 -0.006 0.000 2.498 522 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 522 S CA 0.000 58.203 58.200 0.006 0.000 1.107 522 S CB 0.000 63.204 63.200 0.006 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517