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 1g50_1_A DATA FIRST_RESID 304 DATA SEQUENCE NSLALSLTAD QMVSALLDAE PPILYSEYDP TRPFSEASMM GLLTNLADRE DATA SEQUENCE LVHMINWAKR VPGFVDLTLH DQVHLLECAW LEILMIGLVW RSMEHPGKLL DATA SEQUENCE FAPNLLLDRN QGKCVEGMVE IFDMLLATSS RFRMMNLQGE EFVCLKSIIL DATA SEQUENCE LNSGVYTFLS STLKSLEEKD HIHRVLDKIT DTLIHLMAKA GLTLQQQHQR DATA SEQUENCE LAQLLLILSH IRHMSNKGME HLYSMKCKNV VPLYDLLLEM LDAHRLH 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 304 N HA 0.000 nan 4.740 nan 0.000 0.220 304 N C 0.000 175.528 175.510 0.030 0.000 1.280 304 N CA 0.000 53.078 53.050 0.047 0.000 0.885 304 N CB 0.000 38.507 38.487 0.033 0.000 1.341 305 S N 1.242 116.978 115.700 0.060 0.000 3.565 305 S HA 0.516 4.986 4.470 0.000 0.000 0.242 305 S C 1.077 175.708 174.600 0.052 0.000 1.023 305 S CA -0.716 57.508 58.200 0.041 0.000 1.300 305 S CB 0.623 63.840 63.200 0.028 0.000 1.198 305 S HN 0.235 nan 8.310 nan 0.000 0.697 306 L N 1.304 122.555 121.223 0.046 0.000 1.910 306 L HA 0.009 4.349 4.340 0.000 0.000 0.221 306 L C 3.012 179.905 176.870 0.039 0.000 1.084 306 L CA 1.950 56.811 54.840 0.035 0.000 0.779 306 L CB -1.295 40.779 42.059 0.026 0.000 0.888 306 L HN 0.920 nan 8.230 nan 0.000 0.432 307 A N 0.181 123.026 122.820 0.042 0.000 1.865 307 A HA -0.368 3.952 4.320 0.000 0.000 0.244 307 A C 2.010 179.606 177.584 0.020 0.000 1.984 307 A CA 2.819 54.870 52.037 0.023 0.000 0.785 307 A CB -1.657 17.353 19.000 0.016 0.000 0.849 307 A HN 0.592 nan 8.150 nan 0.000 0.501 308 L N 0.143 121.388 121.223 0.037 0.000 2.574 308 L HA -0.258 4.082 4.340 0.000 0.000 0.230 308 L C 2.534 179.420 176.870 0.027 0.000 1.160 308 L CA 1.350 56.210 54.840 0.033 0.000 0.807 308 L CB -0.520 41.575 42.059 0.060 0.000 0.931 308 L HN 0.800 nan 8.230 nan 0.000 0.450 309 S N -1.584 114.130 115.700 0.024 0.000 2.811 309 S HA 0.141 4.611 4.470 0.000 0.000 0.237 309 S C 0.757 175.365 174.600 0.014 0.000 1.038 309 S CA -0.514 57.698 58.200 0.019 0.000 0.881 309 S CB -0.367 62.844 63.200 0.019 0.000 0.815 309 S HN 0.131 nan 8.310 nan 0.000 0.582 310 L N 3.772 125.001 121.223 0.010 0.000 2.954 310 L HA -0.049 4.291 4.340 0.000 0.000 0.316 310 L C 1.195 178.066 176.870 0.002 0.000 1.192 310 L CA 0.470 55.311 54.840 0.003 0.000 0.863 310 L CB -0.549 41.507 42.059 -0.004 0.000 1.198 310 L HN 0.586 nan 8.230 nan 0.000 0.519 311 T N 1.110 115.665 114.554 0.001 0.000 2.802 311 T HA 0.349 4.699 4.350 0.000 0.000 0.305 311 T C 1.326 176.013 174.700 -0.021 0.000 1.053 311 T CA -0.162 61.941 62.100 0.005 0.000 1.058 311 T CB 1.402 70.274 68.868 0.006 0.000 0.988 311 T HN 0.669 nan 8.240 nan 0.000 0.539 312 A N 2.631 125.436 122.820 -0.025 0.000 1.859 312 A HA -0.229 4.091 4.320 0.000 0.000 0.218 312 A C 2.092 179.589 177.584 -0.145 0.000 1.242 312 A CA 2.411 54.387 52.037 -0.102 0.000 0.661 312 A CB -1.501 17.353 19.000 -0.242 0.000 0.842 312 A HN 1.021 nan 8.150 nan 0.000 0.455 313 D N -0.690 119.591 120.400 -0.199 0.000 2.157 313 D HA -0.268 4.372 4.640 0.000 0.000 0.191 313 D C 2.053 178.307 176.300 -0.077 0.000 1.004 313 D CA 1.885 55.800 54.000 -0.141 0.000 0.854 313 D CB -0.574 40.158 40.800 -0.113 0.000 0.936 313 D HN 0.688 nan 8.370 nan 0.000 0.446 314 Q N -0.161 119.607 119.800 -0.054 0.000 2.014 314 Q HA -0.225 4.115 4.340 0.000 0.000 0.207 314 Q C 2.296 178.276 176.000 -0.033 0.000 0.993 314 Q CA 1.733 57.517 55.803 -0.032 0.000 0.850 314 Q CB -0.236 28.490 28.738 -0.019 0.000 0.916 314 Q HN 0.213 nan 8.270 nan 0.000 0.417 315 M N 0.293 119.870 119.600 -0.038 0.000 2.110 315 M HA -0.216 4.264 4.480 0.000 0.000 0.257 315 M C 1.975 178.250 176.300 -0.041 0.000 1.071 315 M CA 1.756 57.034 55.300 -0.037 0.000 1.096 315 M CB -0.631 31.945 32.600 -0.040 0.000 1.300 315 M HN 0.060 nan 8.290 nan 0.000 0.411 316 V N 0.373 120.254 119.914 -0.055 0.000 2.219 316 V HA -0.337 3.783 4.120 0.000 0.000 0.248 316 V C 2.593 178.669 176.094 -0.029 0.000 1.053 316 V CA 2.488 64.757 62.300 -0.051 0.000 1.009 316 V CB -1.772 30.009 31.823 -0.071 0.000 0.636 316 V HN 0.831 nan 8.190 nan 0.000 0.445 317 S N 1.364 117.047 115.700 -0.028 0.000 2.381 317 S HA -0.323 4.147 4.470 0.000 0.000 0.230 317 S C 2.081 176.681 174.600 -0.000 0.000 1.052 317 S CA 2.242 60.436 58.200 -0.010 0.000 1.068 317 S CB -0.917 62.276 63.200 -0.011 0.000 0.918 317 S HN 0.736 nan 8.310 nan 0.000 0.448 318 A N 2.293 125.109 122.820 -0.007 0.000 1.859 318 A HA -0.063 4.257 4.320 0.000 0.000 0.218 318 A C 2.451 180.040 177.584 0.008 0.000 1.209 318 A CA 1.932 53.967 52.037 -0.004 0.000 0.639 318 A CB -1.342 17.648 19.000 -0.017 0.000 0.835 318 A HN 0.574 nan 8.150 nan 0.000 0.450 319 L N -1.454 119.770 121.223 0.002 0.000 2.081 319 L HA -0.237 4.103 4.340 0.000 0.000 0.212 319 L C 2.580 179.490 176.870 0.066 0.000 1.080 319 L CA 1.288 56.147 54.840 0.031 0.000 0.754 319 L CB -0.369 41.691 42.059 0.002 0.000 0.893 319 L HN 0.428 nan 8.230 nan 0.000 0.433 320 L N -0.254 120.991 121.223 0.036 0.000 1.973 320 L HA -0.263 4.077 4.340 0.000 0.000 0.208 320 L C 2.137 179.047 176.870 0.066 0.000 1.073 320 L CA 2.015 56.882 54.840 0.045 0.000 0.746 320 L CB -0.693 41.381 42.059 0.025 0.000 0.891 320 L HN 0.208 nan 8.230 nan 0.000 0.433 321 D N -1.045 119.386 120.400 0.052 0.000 2.265 321 D HA -0.150 4.490 4.640 0.000 0.000 0.208 321 D C 1.947 178.297 176.300 0.083 0.000 0.977 321 D CA 1.055 55.089 54.000 0.057 0.000 0.871 321 D CB 0.095 40.918 40.800 0.038 0.000 0.925 321 D HN 0.385 nan 8.370 nan 0.000 0.485 322 A N 0.052 122.934 122.820 0.104 0.000 2.206 322 A HA -0.032 4.288 4.320 0.000 0.000 0.211 322 A C 1.037 178.809 177.584 0.313 0.000 1.158 322 A CA 0.226 52.355 52.037 0.154 0.000 0.761 322 A CB -0.154 18.896 19.000 0.085 0.000 0.801 322 A HN 0.085 nan 8.150 nan 0.000 0.473 323 E N 0.999 121.342 120.200 0.239 0.000 2.458 323 E HA 0.110 4.460 4.350 0.000 0.000 0.264 323 E C -2.131 174.551 176.600 0.137 0.000 1.097 323 E CA -0.718 55.783 56.400 0.168 0.000 0.973 323 E CB 0.244 29.994 29.700 0.084 0.000 0.963 323 E HN 0.364 nan 8.360 nan 0.000 0.451 324 P HA 0.362 nan 4.420 nan 0.000 0.283 324 P C -2.516 174.767 177.300 -0.029 0.000 1.278 324 P CA -1.486 61.640 63.100 0.043 0.000 0.834 324 P CB 0.441 32.154 31.700 0.022 0.000 1.150 325 P HA 0.339 nan 4.420 nan 0.000 0.282 325 P C -0.512 176.715 177.300 -0.122 0.000 1.249 325 P CA -0.390 62.650 63.100 -0.101 0.000 0.806 325 P CB 0.578 32.203 31.700 -0.124 0.000 0.984 326 I N 2.656 123.206 120.570 -0.033 0.000 2.347 326 I HA 0.030 4.200 4.170 0.000 0.000 0.294 326 I C 0.918 177.066 176.117 0.051 0.000 1.090 326 I CA -0.006 61.287 61.300 -0.013 0.000 1.314 326 I CB -0.684 37.320 38.000 0.007 0.000 1.423 326 I HN 0.192 nan 8.210 nan 0.000 0.503 327 L N 6.790 128.020 121.223 0.012 0.000 2.456 327 L HA 0.163 4.503 4.340 0.000 0.000 0.246 327 L C -0.006 176.992 176.870 0.215 0.000 1.238 327 L CA 0.603 55.507 54.840 0.107 0.000 0.826 327 L CB -0.139 41.950 42.059 0.051 0.000 1.150 327 L HN 0.340 nan 8.230 nan 0.000 0.514 328 Y N -1.636 118.674 120.300 0.016 0.000 2.833 328 Y HA 0.648 5.198 4.550 0.000 0.000 0.319 328 Y C -0.079 175.858 175.900 0.060 0.000 1.254 328 Y CA -0.995 57.129 58.100 0.039 0.000 1.138 328 Y CB 1.754 40.241 38.460 0.044 0.000 1.352 328 Y HN 0.458 nan 8.280 nan 0.000 0.546 329 S N -0.281 115.561 115.700 0.236 0.000 2.548 329 S HA 0.264 4.734 4.470 0.000 0.000 0.276 329 S C -0.891 173.849 174.600 0.234 0.000 1.129 329 S CA -0.795 57.521 58.200 0.193 0.000 0.931 329 S CB 0.658 63.945 63.200 0.144 0.000 1.068 329 S HN 0.646 nan 8.310 nan 0.000 0.480 330 E N 3.359 123.673 120.200 0.190 0.000 2.506 330 E HA -0.025 4.325 4.350 0.000 0.000 0.210 330 E C -0.249 176.458 176.600 0.179 0.000 1.325 330 E CA -0.400 56.097 56.400 0.162 0.000 1.273 330 E CB -0.560 29.210 29.700 0.115 0.000 1.276 330 E HN 0.573 nan 8.360 nan 0.000 0.442 331 Y N 2.347 122.698 120.300 0.085 0.000 3.032 331 Y HA -0.173 4.377 4.550 0.000 0.000 0.344 331 Y C -0.298 175.626 175.900 0.040 0.000 1.273 331 Y CA 0.101 58.248 58.100 0.077 0.000 1.588 331 Y CB 0.308 38.824 38.460 0.093 0.000 1.209 331 Y HN 0.089 nan 8.280 nan 0.000 0.597 332 D N 9.101 129.324 120.400 -0.295 0.000 2.458 332 D HA 0.195 4.835 4.640 0.000 0.000 0.258 332 D C -1.948 173.924 176.300 -0.714 0.000 1.134 332 D CA -1.372 52.369 54.000 -0.432 0.000 0.915 332 D CB 1.154 41.833 40.800 -0.202 0.000 1.028 332 D HN 0.448 nan 8.370 nan 0.000 0.508 333 P HA -0.064 nan 4.420 nan 0.000 0.245 333 P C 1.234 178.311 177.300 -0.371 0.000 1.212 333 P CA 0.482 63.154 63.100 -0.713 0.000 0.774 333 P CB 0.217 31.551 31.700 -0.610 0.000 0.999 334 T N -1.843 112.513 114.554 -0.331 0.000 2.812 334 T HA -0.070 4.280 4.350 0.000 0.000 0.264 334 T C 1.170 175.750 174.700 -0.200 0.000 1.042 334 T CA 0.384 62.359 62.100 -0.208 0.000 1.140 334 T CB -0.338 68.431 68.868 -0.166 0.000 0.870 334 T HN 0.144 nan 8.240 nan 0.000 0.445 335 R N 2.047 122.391 120.500 -0.260 0.000 2.711 335 R HA 0.546 4.886 4.340 0.000 0.000 0.284 335 R C -3.182 172.893 176.300 -0.374 0.000 0.968 335 R CA -2.547 53.411 56.100 -0.236 0.000 0.924 335 R CB 0.225 30.421 30.300 -0.174 0.000 1.162 335 R HN 0.117 nan 8.270 nan 0.000 0.465 336 P HA 0.112 nan 4.420 nan 0.000 0.269 336 P C -0.851 176.313 177.300 -0.227 0.000 1.209 336 P CA -0.099 62.857 63.100 -0.239 0.000 0.776 336 P CB 0.223 31.901 31.700 -0.037 0.000 0.876 337 F N 0.563 120.530 119.950 0.028 0.000 2.412 337 F HA 0.351 4.878 4.527 0.000 0.000 0.348 337 F C 1.469 177.274 175.800 0.008 0.000 1.102 337 F CA -0.384 57.632 58.000 0.027 0.000 1.196 337 F CB 0.277 39.297 39.000 0.033 0.000 1.144 337 F HN 0.276 nan 8.300 nan 0.000 0.541 338 S N 0.314 116.120 115.700 0.177 0.000 2.726 338 S HA 0.295 4.765 4.470 0.000 0.000 0.308 338 S C 0.445 175.096 174.600 0.085 0.000 1.115 338 S CA -0.918 57.342 58.200 0.100 0.000 0.965 338 S CB 1.358 64.592 63.200 0.057 0.000 1.145 338 S HN 0.769 nan 8.310 nan 0.000 0.532 339 E N -0.257 119.972 120.200 0.047 0.000 2.445 339 E HA 0.035 4.385 4.350 0.000 0.000 0.204 339 E C 0.822 177.450 176.600 0.047 0.000 1.194 339 E CA 0.575 56.995 56.400 0.034 0.000 0.950 339 E CB -0.630 29.078 29.700 0.013 0.000 0.976 339 E HN 0.699 nan 8.360 nan 0.000 0.519 340 A N -0.700 122.158 122.820 0.063 0.000 1.857 340 A HA 0.047 4.367 4.320 0.000 0.000 0.198 340 A C 1.839 179.476 177.584 0.089 0.000 1.775 340 A CA 0.425 52.502 52.037 0.066 0.000 1.281 340 A CB -0.168 18.860 19.000 0.046 0.000 1.355 340 A HN 0.244 nan 8.150 nan 0.000 0.417 341 S N 0.040 115.801 115.700 0.101 0.000 2.351 341 S HA -0.241 4.229 4.470 0.000 0.000 0.220 341 S C 2.149 176.855 174.600 0.176 0.000 1.035 341 S CA 2.148 60.422 58.200 0.122 0.000 1.031 341 S CB -0.449 62.822 63.200 0.117 0.000 0.928 341 S HN 0.526 nan 8.310 nan 0.000 0.433 342 M N 0.222 119.955 119.600 0.221 0.000 2.067 342 M HA -0.097 4.383 4.480 0.000 0.000 0.260 342 M C 2.182 178.542 176.300 0.100 0.000 1.069 342 M CA 1.750 57.159 55.300 0.182 0.000 1.117 342 M CB -0.270 32.370 32.600 0.067 0.000 1.334 342 M HN 0.315 nan 8.290 nan 0.000 0.407 343 M N 0.552 120.209 119.600 0.094 0.000 2.124 343 M HA -0.205 4.275 4.480 0.000 0.000 0.253 343 M C 2.162 178.535 176.300 0.121 0.000 1.077 343 M CA 2.130 57.494 55.300 0.107 0.000 1.085 343 M CB -2.176 30.493 32.600 0.115 0.000 1.320 343 M HN 0.541 nan 8.290 nan 0.000 0.404 344 G N 0.429 109.308 108.800 0.133 0.000 2.587 344 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 344 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 344 G C 1.471 176.455 174.900 0.141 0.000 1.240 344 G CA 0.754 45.950 45.100 0.161 0.000 0.794 344 G HN 0.360 nan 8.290 nan 0.000 0.580 345 L N 0.401 121.704 121.223 0.134 0.000 2.054 345 L HA -0.180 4.160 4.340 0.000 0.000 0.220 345 L C 3.053 179.962 176.870 0.064 0.000 1.081 345 L CA 1.583 56.492 54.840 0.114 0.000 0.780 345 L CB -1.350 40.792 42.059 0.139 0.000 0.893 345 L HN 0.274 nan 8.230 nan 0.000 0.438 346 L N -0.717 120.529 121.223 0.037 0.000 1.961 346 L HA -0.228 4.112 4.340 0.000 0.000 0.210 346 L C 2.751 179.670 176.870 0.082 0.000 1.072 346 L CA 2.090 56.956 54.840 0.044 0.000 0.749 346 L CB -1.225 40.845 42.059 0.019 0.000 0.889 346 L HN 0.415 nan 8.230 nan 0.000 0.432 347 T N -2.308 112.297 114.554 0.085 0.000 2.759 347 T HA -0.253 4.097 4.350 0.000 0.000 0.269 347 T C 1.798 176.403 174.700 -0.160 0.000 1.042 347 T CA 1.726 63.859 62.100 0.055 0.000 1.140 347 T CB -0.615 68.340 68.868 0.145 0.000 0.864 347 T HN 0.345 nan 8.240 nan 0.000 0.455 348 N N 1.002 119.601 118.700 -0.169 0.000 2.084 348 N HA -0.101 4.639 4.740 0.000 0.000 0.190 348 N C 2.037 177.412 175.510 -0.225 0.000 1.030 348 N CA 1.592 54.407 53.050 -0.391 0.000 0.849 348 N CB -0.468 37.992 38.487 -0.045 0.000 1.012 348 N HN 0.400 nan 8.380 nan 0.000 0.423 349 L N 1.644 122.841 121.223 -0.044 0.000 1.989 349 L HA -0.109 4.231 4.340 0.000 0.000 0.211 349 L C 2.494 179.371 176.870 0.011 0.000 1.071 349 L CA 2.154 57.007 54.840 0.023 0.000 0.749 349 L CB -1.216 40.903 42.059 0.099 0.000 0.890 349 L HN 0.248 nan 8.230 nan 0.000 0.431 350 A N -0.502 122.335 122.820 0.029 0.000 1.859 350 A HA -0.399 3.921 4.320 0.000 0.000 0.218 350 A C 2.114 179.697 177.584 -0.002 0.000 1.209 350 A CA 2.444 54.522 52.037 0.070 0.000 0.639 350 A CB -1.474 17.609 19.000 0.138 0.000 0.835 350 A HN 0.642 nan 8.150 nan 0.000 0.450 351 D N -1.344 118.973 120.400 -0.139 0.000 2.126 351 D HA -0.249 4.391 4.640 0.000 0.000 0.190 351 D C 2.172 178.425 176.300 -0.079 0.000 1.001 351 D CA 2.027 55.919 54.000 -0.180 0.000 0.841 351 D CB -0.120 40.401 40.800 -0.465 0.000 0.949 351 D HN 0.459 nan 8.370 nan 0.000 0.446 352 R N -0.018 120.443 120.500 -0.065 0.000 2.115 352 R HA -0.099 4.241 4.340 0.000 0.000 0.230 352 R C 2.190 178.581 176.300 0.152 0.000 1.111 352 R CA 1.401 57.528 56.100 0.045 0.000 0.976 352 R CB -0.006 30.332 30.300 0.063 0.000 0.870 352 R HN 0.335 nan 8.270 nan 0.000 0.445 353 E N 0.101 120.378 120.200 0.127 0.000 2.072 353 E HA -0.194 4.156 4.350 0.000 0.000 0.191 353 E C 1.858 178.569 176.600 0.186 0.000 0.985 353 E CA 0.985 57.492 56.400 0.177 0.000 0.801 353 E CB -0.053 29.702 29.700 0.090 0.000 0.750 353 E HN 0.173 nan 8.360 nan 0.000 0.452 354 L N 0.635 121.920 121.223 0.104 0.000 2.189 354 L HA -0.211 4.129 4.340 0.000 0.000 0.214 354 L C 2.257 179.157 176.870 0.050 0.000 1.097 354 L CA 1.185 56.067 54.840 0.070 0.000 0.764 354 L CB -0.580 41.466 42.059 -0.021 0.000 0.900 354 L HN 0.032 nan 8.230 nan 0.000 0.436 355 V N -1.320 118.602 119.914 0.013 0.000 2.343 355 V HA -0.313 3.807 4.120 0.000 0.000 0.247 355 V C 2.339 178.358 176.094 -0.125 0.000 1.051 355 V CA 1.884 64.127 62.300 -0.096 0.000 1.036 355 V CB -0.778 30.918 31.823 -0.212 0.000 0.654 355 V HN 0.501 nan 8.190 nan 0.000 0.451 356 H N -1.115 117.993 119.070 0.063 0.000 2.333 356 H HA -0.046 4.510 4.556 0.000 0.000 0.302 356 H C 2.161 177.571 175.328 0.138 0.000 1.075 356 H CA 1.663 57.763 56.048 0.086 0.000 1.348 356 H CB -0.294 29.509 29.762 0.068 0.000 1.393 356 H HN 0.206 nan 8.280 nan 0.000 0.509 357 M N 0.483 120.231 119.600 0.247 0.000 2.192 357 M HA -0.202 4.278 4.480 0.000 0.000 0.259 357 M C 1.555 178.041 176.300 0.310 0.000 1.071 357 M CA 1.728 57.190 55.300 0.270 0.000 1.082 357 M CB -0.184 32.526 32.600 0.183 0.000 1.373 357 M HN 0.304 nan 8.290 nan 0.000 0.408 358 I N -0.017 120.655 120.570 0.171 0.000 2.353 358 I HA -0.290 3.880 4.170 0.000 0.000 0.248 358 I C 1.565 177.732 176.117 0.083 0.000 1.119 358 I CA 1.330 62.696 61.300 0.109 0.000 1.417 358 I CB -0.634 37.403 38.000 0.061 0.000 1.078 358 I HN 0.377 nan 8.210 nan 0.000 0.421 359 N N 0.260 119.019 118.700 0.100 0.000 2.171 359 N HA -0.222 4.518 4.740 0.000 0.000 0.184 359 N C 1.523 177.086 175.510 0.087 0.000 1.021 359 N CA 1.121 54.217 53.050 0.077 0.000 0.854 359 N CB -0.334 38.198 38.487 0.076 0.000 0.994 359 N HN 0.424 nan 8.380 nan 0.000 0.426 360 W N 2.352 123.644 121.300 -0.014 0.000 2.318 360 W HA -0.203 4.457 4.660 -0.000 0.000 0.313 360 W C 2.208 178.652 176.519 -0.126 0.000 1.221 360 W CA 2.056 59.375 57.345 -0.043 0.000 1.266 360 W CB -0.751 28.688 29.460 -0.034 0.000 1.150 360 W HN 0.069 nan 8.180 nan 0.000 0.496 361 A N 1.164 123.758 122.820 -0.377 0.000 1.863 361 A HA -0.358 3.962 4.320 0.000 0.000 0.218 361 A C 1.928 179.038 177.584 -0.792 0.000 1.233 361 A CA 2.942 54.419 52.037 -0.933 0.000 0.655 361 A CB -1.310 17.343 19.000 -0.579 0.000 0.839 361 A HN 0.243 nan 8.150 nan 0.000 0.454 362 K N -0.465 119.778 120.400 -0.262 0.000 2.189 362 K HA -0.155 4.165 4.320 0.000 0.000 0.207 362 K C 2.003 178.538 176.600 -0.108 0.000 1.046 362 K CA 1.816 58.096 56.287 -0.011 0.000 0.928 362 K CB -0.334 32.188 32.500 0.036 0.000 0.720 362 K HN 0.545 nan 8.250 nan 0.000 0.458 363 R N -0.114 120.241 120.500 -0.241 0.000 2.237 363 R HA 0.016 4.356 4.340 0.000 0.000 0.219 363 R C 0.064 176.198 176.300 -0.277 0.000 1.080 363 R CA 0.114 56.088 56.100 -0.210 0.000 0.995 363 R CB 0.021 30.224 30.300 -0.161 0.000 0.875 363 R HN -0.061 nan 8.270 nan 0.000 0.462 364 V N 2.410 122.047 119.914 -0.461 0.000 2.811 364 V HA 0.083 4.203 4.120 0.000 0.000 0.302 364 V C -2.026 173.993 176.094 -0.124 0.000 1.063 364 V CA -1.501 60.571 62.300 -0.381 0.000 1.088 364 V CB 1.078 32.547 31.823 -0.591 0.000 0.982 364 V HN 0.006 nan 8.190 nan 0.000 0.485 365 P HA 0.309 nan 4.420 nan 0.000 0.275 365 P C 0.889 178.217 177.300 0.047 0.000 1.228 365 P CA 0.928 64.025 63.100 -0.005 0.000 0.786 365 P CB 0.901 32.589 31.700 -0.020 0.000 0.927 366 G N 1.595 110.458 108.800 0.106 0.000 2.270 366 G HA2 -0.385 3.575 3.960 0.000 0.000 0.268 366 G HA3 -0.385 3.575 3.960 0.000 0.000 0.268 366 G C 0.907 175.942 174.900 0.225 0.000 0.982 366 G CA 0.442 45.681 45.100 0.231 0.000 0.628 366 G HN 0.513 nan 8.290 nan 0.000 0.544 367 F N 1.628 121.576 119.950 -0.003 0.000 2.259 367 F HA 0.107 4.634 4.527 -0.000 0.000 0.298 367 F C 2.613 178.404 175.800 -0.014 0.000 1.088 367 F CA 2.255 60.238 58.000 -0.029 0.000 1.358 367 F CB -0.027 38.895 39.000 -0.129 0.000 1.040 367 F HN 0.413 nan 8.300 nan 0.000 0.505 368 V N -2.830 117.115 119.914 0.053 0.000 3.041 368 V HA -0.088 4.032 4.120 0.000 0.000 0.260 368 V C 1.392 177.433 176.094 -0.088 0.000 1.105 368 V CA 1.746 64.025 62.300 -0.035 0.000 1.125 368 V CB -0.736 31.097 31.823 0.016 0.000 0.730 368 V HN 0.188 nan 8.190 nan 0.000 0.479 369 D N 0.769 121.136 120.400 -0.055 0.000 2.347 369 D HA 0.168 4.808 4.640 0.000 0.000 0.215 369 D C 0.986 177.186 176.300 -0.166 0.000 0.976 369 D CA 0.411 54.342 54.000 -0.114 0.000 0.884 369 D CB 0.286 41.010 40.800 -0.127 0.000 0.915 369 D HN 0.445 nan 8.370 nan 0.000 0.526 370 L N 1.047 122.173 121.223 -0.161 0.000 2.468 370 L HA 0.127 4.467 4.340 0.000 0.000 0.254 370 L C 1.234 177.982 176.870 -0.202 0.000 1.171 370 L CA -0.542 54.196 54.840 -0.170 0.000 0.809 370 L CB 0.558 42.486 42.059 -0.218 0.000 1.155 370 L HN -0.043 nan 8.230 nan 0.000 0.473 371 T N -1.758 112.679 114.554 -0.195 0.000 2.802 371 T HA 0.148 4.498 4.350 0.000 0.000 0.305 371 T C 1.319 175.909 174.700 -0.184 0.000 1.053 371 T CA -0.574 61.427 62.100 -0.166 0.000 1.058 371 T CB 0.604 69.380 68.868 -0.152 0.000 0.988 371 T HN 0.420 nan 8.240 nan 0.000 0.539 372 L N 0.101 121.236 121.223 -0.148 0.000 2.056 372 L HA -0.076 4.264 4.340 0.000 0.000 0.207 372 L C 2.787 179.545 176.870 -0.187 0.000 1.078 372 L CA 1.608 56.341 54.840 -0.178 0.000 0.749 372 L CB -0.824 41.127 42.059 -0.182 0.000 0.901 372 L HN 0.799 nan 8.230 nan 0.000 0.433 373 H N -0.263 118.737 119.070 -0.117 0.000 2.387 373 H HA -0.162 4.394 4.556 0.000 0.000 0.299 373 H C 1.959 177.222 175.328 -0.108 0.000 1.090 373 H CA 1.568 57.559 56.048 -0.094 0.000 1.332 373 H CB 0.068 29.767 29.762 -0.105 0.000 1.386 373 H HN 0.254 nan 8.280 nan 0.000 0.516 374 D N 0.270 120.602 120.400 -0.113 0.000 2.144 374 D HA -0.143 4.497 4.640 0.000 0.000 0.199 374 D C 2.042 178.317 176.300 -0.043 0.000 0.984 374 D CA 1.037 54.897 54.000 -0.233 0.000 0.834 374 D CB -0.175 40.261 40.800 -0.607 0.000 0.955 374 D HN 0.512 nan 8.370 nan 0.000 0.465 375 Q N 0.075 119.772 119.800 -0.172 0.000 2.050 375 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 375 Q C 2.403 178.473 176.000 0.117 0.000 0.980 375 Q CA 1.008 56.679 55.803 -0.219 0.000 0.840 375 Q CB -0.035 28.427 28.738 -0.461 0.000 0.898 375 Q HN 0.158 nan 8.270 nan 0.000 0.424 376 V N 0.383 120.341 119.914 0.073 0.000 2.392 376 V HA -0.302 3.818 4.120 0.000 0.000 0.249 376 V C 2.103 178.295 176.094 0.163 0.000 1.059 376 V CA 2.258 64.629 62.300 0.117 0.000 1.051 376 V CB -0.772 31.092 31.823 0.068 0.000 0.658 376 V HN 0.426 nan 8.190 nan 0.000 0.455 377 H N 0.219 119.353 119.070 0.107 0.000 2.270 377 H HA -0.145 4.411 4.556 0.000 0.000 0.299 377 H C 1.975 177.427 175.328 0.206 0.000 1.077 377 H CA 2.119 58.253 56.048 0.142 0.000 1.294 377 H CB -0.335 29.503 29.762 0.126 0.000 1.371 377 H HN 0.276 nan 8.280 nan 0.000 0.491 378 L N -0.126 121.161 121.223 0.107 0.000 2.012 378 L HA -0.167 4.173 4.340 0.000 0.000 0.210 378 L C 2.816 179.781 176.870 0.159 0.000 1.073 378 L CA 1.415 56.331 54.840 0.126 0.000 0.748 378 L CB -0.715 41.539 42.059 0.326 0.000 0.891 378 L HN 0.322 nan 8.230 nan 0.000 0.431 379 L N -0.134 121.244 121.223 0.258 0.000 2.042 379 L HA -0.249 4.091 4.340 0.000 0.000 0.210 379 L C 2.531 179.544 176.870 0.238 0.000 1.076 379 L CA 1.833 56.821 54.840 0.246 0.000 0.749 379 L CB -0.296 41.917 42.059 0.256 0.000 0.893 379 L HN 0.517 nan 8.230 nan 0.000 0.432 380 E N -1.919 118.388 120.200 0.179 0.000 2.502 380 E HA -0.160 4.190 4.350 0.000 0.000 0.194 380 E C 1.994 178.787 176.600 0.323 0.000 1.062 380 E CA 0.615 57.160 56.400 0.242 0.000 0.867 380 E CB -0.290 29.492 29.700 0.136 0.000 0.888 380 E HN 0.465 nan 8.360 nan 0.000 0.510 381 C N -0.026 119.348 119.300 0.123 0.000 2.551 381 C HA 0.451 4.911 4.460 0.000 0.000 0.277 381 C C 2.286 177.390 174.990 0.191 0.000 1.349 381 C CA 0.743 59.790 59.018 0.048 0.000 1.750 381 C CB -0.296 27.319 27.740 -0.209 0.000 2.058 381 C HN 0.583 nan 8.230 nan 0.000 0.518 382 A N 0.549 123.483 122.820 0.190 0.000 2.343 382 A HA 0.195 4.515 4.320 0.000 0.000 0.223 382 A C 1.798 179.440 177.584 0.096 0.000 1.214 382 A CA 0.371 52.475 52.037 0.113 0.000 0.900 382 A CB -0.754 18.298 19.000 0.087 0.000 0.942 382 A HN 0.852 nan 8.150 nan 0.000 0.507 383 W N 0.269 121.620 121.300 0.085 0.000 2.289 383 W HA -0.331 4.329 4.660 0.000 0.000 0.331 383 W C 1.198 177.725 176.519 0.014 0.000 1.283 383 W CA 1.666 59.046 57.345 0.058 0.000 1.252 383 W CB -1.574 27.931 29.460 0.074 0.000 1.153 383 W HN 0.289 nan 8.180 nan 0.000 0.467 384 L N 2.396 122.817 121.223 -1.336 0.000 2.137 384 L HA -0.231 4.109 4.340 0.000 0.000 0.213 384 L C 2.617 179.182 176.870 -0.509 0.000 1.085 384 L CA 2.356 56.471 54.840 -1.208 0.000 0.760 384 L CB -0.950 40.191 42.059 -1.531 0.000 0.893 384 L HN 0.161 nan 8.230 nan 0.000 0.434 385 E N -0.609 119.378 120.200 -0.354 0.000 2.047 385 E HA -0.204 4.146 4.350 0.000 0.000 0.191 385 E C 2.297 178.814 176.600 -0.139 0.000 0.987 385 E CA 1.524 57.805 56.400 -0.198 0.000 0.799 385 E CB -0.216 29.413 29.700 -0.119 0.000 0.752 385 E HN 0.548 nan 8.360 nan 0.000 0.449 386 I N 1.366 121.880 120.570 -0.093 0.000 2.264 386 I HA -0.299 3.872 4.170 0.000 0.000 0.248 386 I C 2.427 178.490 176.117 -0.091 0.000 1.111 386 I CA 1.035 62.282 61.300 -0.089 0.000 1.382 386 I CB -0.295 37.681 38.000 -0.041 0.000 1.060 386 I HN 0.133 nan 8.210 nan 0.000 0.418 387 L N -0.306 120.877 121.223 -0.066 0.000 1.994 387 L HA -0.238 4.102 4.340 0.000 0.000 0.208 387 L C 2.680 179.467 176.870 -0.139 0.000 1.071 387 L CA 1.573 56.373 54.840 -0.067 0.000 0.745 387 L CB -0.426 41.626 42.059 -0.013 0.000 0.892 387 L HN 0.229 nan 8.230 nan 0.000 0.431 388 M N -0.614 118.880 119.600 -0.177 0.000 2.117 388 M HA -0.249 4.231 4.480 0.000 0.000 0.262 388 M C 2.329 178.541 176.300 -0.147 0.000 1.065 388 M CA 1.782 56.954 55.300 -0.213 0.000 1.114 388 M CB -0.316 32.144 32.600 -0.234 0.000 1.361 388 M HN 0.223 nan 8.290 nan 0.000 0.408 389 I N -0.014 120.521 120.570 -0.059 0.000 2.493 389 I HA -0.165 4.005 4.170 0.000 0.000 0.254 389 I C 2.086 178.357 176.117 0.256 0.000 1.160 389 I CA 1.338 62.702 61.300 0.106 0.000 1.445 389 I CB -0.330 37.745 38.000 0.124 0.000 1.086 389 I HN 0.287 nan 8.210 nan 0.000 0.433 390 G N 1.084 109.960 108.800 0.126 0.000 2.434 390 G HA2 -0.294 3.666 3.960 0.000 0.000 0.214 390 G HA3 -0.294 3.666 3.960 0.000 0.000 0.214 390 G C 1.522 176.396 174.900 -0.042 0.000 1.202 390 G CA 0.853 46.026 45.100 0.120 0.000 0.788 390 G HN 0.387 nan 8.290 nan 0.000 0.539 391 L N 0.717 121.827 121.223 -0.188 0.000 1.997 391 L HA -0.148 4.192 4.340 0.000 0.000 0.216 391 L C 2.967 179.657 176.870 -0.300 0.000 1.074 391 L CA 1.749 56.373 54.840 -0.360 0.000 0.763 391 L CB -0.633 41.075 42.059 -0.585 0.000 0.890 391 L HN 0.095 nan 8.230 nan 0.000 0.434 392 V N -0.721 119.058 119.914 -0.225 0.000 2.287 392 V HA -0.357 3.763 4.120 0.000 0.000 0.248 392 V C 2.146 178.207 176.094 -0.054 0.000 1.053 392 V CA 2.363 64.539 62.300 -0.205 0.000 1.027 392 V CB -0.894 30.748 31.823 -0.302 0.000 0.646 392 V HN 0.781 nan 8.190 nan 0.000 0.447 393 W N 1.029 122.221 121.300 -0.180 0.000 2.354 393 W HA -0.212 4.448 4.660 -0.000 0.000 0.315 393 W C 2.672 178.984 176.519 -0.345 0.000 1.206 393 W CA 1.796 58.968 57.345 -0.289 0.000 1.290 393 W CB -0.349 28.626 29.460 -0.809 0.000 1.152 393 W HN 0.156 nan 8.180 nan 0.000 0.489 394 R N 0.211 120.533 120.500 -0.297 0.000 2.113 394 R HA -0.179 4.161 4.340 0.000 0.000 0.244 394 R C 2.115 178.112 176.300 -0.505 0.000 1.142 394 R CA 2.245 58.099 56.100 -0.409 0.000 0.953 394 R CB -0.887 29.246 30.300 -0.278 0.000 0.860 394 R HN 0.094 nan 8.270 nan 0.000 0.438 395 S N 0.351 115.791 115.700 -0.433 0.000 2.593 395 S HA 0.063 4.533 4.470 0.000 0.000 0.217 395 S C 1.574 175.889 174.600 -0.475 0.000 0.966 395 S CA -0.011 57.913 58.200 -0.459 0.000 0.914 395 S CB 0.120 63.123 63.200 -0.328 0.000 0.776 395 S HN 0.196 nan 8.310 nan 0.000 0.523 396 M N 1.957 121.277 119.600 -0.465 0.000 2.539 396 M HA -0.244 4.236 4.480 0.000 0.000 0.265 396 M C 2.178 178.261 176.300 -0.361 0.000 1.064 396 M CA 1.878 56.964 55.300 -0.358 0.000 1.077 396 M CB -0.950 31.356 32.600 -0.491 0.000 1.246 396 M HN 0.364 nan 8.290 nan 0.000 0.470 397 E N -0.657 119.254 120.200 -0.482 0.000 2.114 397 E HA -0.212 4.138 4.350 0.000 0.000 0.199 397 E C 0.221 176.800 176.600 -0.035 0.000 1.008 397 E CA 1.188 57.429 56.400 -0.264 0.000 0.810 397 E CB -0.132 29.470 29.700 -0.164 0.000 0.739 397 E HN 0.540 nan 8.360 nan 0.000 0.456 398 H N 0.357 119.345 119.070 -0.138 0.000 2.788 398 H HA 0.230 4.786 4.556 0.000 0.000 0.254 398 H C -2.236 173.038 175.328 -0.089 0.000 1.541 398 H CA -3.266 52.720 56.048 -0.103 0.000 1.295 398 H CB -0.795 28.905 29.762 -0.104 0.000 1.592 398 H HN 0.152 nan 8.280 nan 0.000 0.545 399 P HA -0.033 nan 4.420 nan 0.000 0.267 399 P C 1.092 178.388 177.300 -0.006 0.000 1.201 399 P CA 0.947 64.035 63.100 -0.020 0.000 0.775 399 P CB 0.825 32.517 31.700 -0.013 0.000 0.854 400 G N 0.481 109.271 108.800 -0.016 0.000 2.175 400 G HA2 -0.267 3.693 3.960 0.000 0.000 0.265 400 G HA3 -0.267 3.693 3.960 0.000 0.000 0.265 400 G C 0.037 174.939 174.900 0.004 0.000 0.979 400 G CA 0.895 45.994 45.100 -0.002 0.000 0.663 400 G HN 0.662 nan 8.290 nan 0.000 0.533 401 K N -1.130 119.265 120.400 -0.009 0.000 2.482 401 K HA 0.803 5.123 4.320 0.000 0.000 0.257 401 K C -0.372 176.196 176.600 -0.055 0.000 0.969 401 K CA -0.634 55.652 56.287 -0.002 0.000 0.842 401 K CB 1.739 34.261 32.500 0.037 0.000 1.359 401 K HN 0.060 nan 8.250 nan 0.000 0.441 402 L N 2.946 124.144 121.223 -0.042 0.000 2.408 402 L HA 0.403 4.743 4.340 0.000 0.000 0.257 402 L C -0.396 176.456 176.870 -0.031 0.000 1.053 402 L CA -0.507 54.270 54.840 -0.106 0.000 0.922 402 L CB 0.938 42.931 42.059 -0.111 0.000 1.261 402 L HN 0.440 nan 8.230 nan 0.000 0.458 403 L N 2.421 123.576 121.223 -0.114 0.000 2.546 403 L HA -0.039 4.301 4.340 0.000 0.000 0.272 403 L C 0.955 177.746 176.870 -0.132 0.000 1.327 403 L CA 0.232 55.024 54.840 -0.079 0.000 1.199 403 L CB -0.174 41.820 42.059 -0.107 0.000 1.401 403 L HN 0.471 nan 8.230 nan 0.000 0.440 404 F N 2.465 122.297 119.950 -0.196 0.000 2.025 404 F HA -0.143 4.384 4.527 0.000 0.000 0.297 404 F C 1.611 177.311 175.800 -0.166 0.000 1.132 404 F CA 1.651 59.542 58.000 -0.181 0.000 1.191 404 F CB -0.252 38.644 39.000 -0.172 0.000 0.963 404 F HN 0.497 nan 8.300 nan 0.000 0.481 405 A N -1.789 121.033 122.820 0.004 0.000 2.469 405 A HA 0.543 4.863 4.320 0.000 0.000 0.299 405 A C -2.053 175.389 177.584 -0.236 0.000 1.098 405 A CA -1.282 50.672 52.037 -0.138 0.000 0.737 405 A CB 0.697 19.625 19.000 -0.119 0.000 1.312 405 A HN -0.043 nan 8.150 nan 0.000 0.414 406 P HA -0.163 nan 4.420 nan 0.000 0.227 406 P C 0.541 177.639 177.300 -0.336 0.000 1.145 406 P CA 1.999 64.864 63.100 -0.392 0.000 0.769 406 P CB 0.068 31.415 31.700 -0.588 0.000 0.769 407 N N -2.261 116.238 118.700 -0.334 0.000 2.460 407 N HA 0.041 4.781 4.740 0.000 0.000 0.193 407 N C 0.152 175.546 175.510 -0.193 0.000 1.080 407 N CA -0.052 52.921 53.050 -0.127 0.000 0.869 407 N CB -0.633 37.862 38.487 0.014 0.000 1.201 407 N HN -0.071 nan 8.380 nan 0.000 0.457 408 L N 1.958 123.027 121.223 -0.257 0.000 2.287 408 L HA 0.476 4.816 4.340 0.000 0.000 0.280 408 L C -1.164 175.580 176.870 -0.211 0.000 1.055 408 L CA -0.587 54.011 54.840 -0.402 0.000 0.863 408 L CB 0.546 42.433 42.059 -0.286 0.000 1.245 408 L HN 0.194 nan 8.230 nan 0.000 0.432 409 L N 6.483 127.578 121.223 -0.214 0.000 2.318 409 L HA 0.507 4.847 4.340 0.000 0.000 0.277 409 L C -0.736 176.076 176.870 -0.097 0.000 1.008 409 L CA -0.165 54.622 54.840 -0.088 0.000 0.846 409 L CB 1.129 43.153 42.059 -0.058 0.000 1.220 409 L HN 0.549 nan 8.230 nan 0.000 0.423 410 L N 3.180 124.367 121.223 -0.059 0.000 2.335 410 L HA 0.617 4.957 4.340 0.000 0.000 0.268 410 L C -0.366 176.513 176.870 0.014 0.000 1.016 410 L CA -0.873 53.927 54.840 -0.066 0.000 0.805 410 L CB 1.943 43.938 42.059 -0.106 0.000 1.311 410 L HN 0.522 nan 8.230 nan 0.000 0.456 411 D N -1.484 118.931 120.400 0.026 0.000 2.533 411 D HA 0.229 4.869 4.640 0.000 0.000 0.247 411 D C 0.503 176.869 176.300 0.108 0.000 1.056 411 D CA -0.886 53.146 54.000 0.054 0.000 1.054 411 D CB 1.153 41.962 40.800 0.015 0.000 1.400 411 D HN 0.331 nan 8.370 nan 0.000 0.533 412 R N -0.249 120.312 120.500 0.102 0.000 2.185 412 R HA -0.186 4.154 4.340 0.000 0.000 0.247 412 R C 0.965 177.254 176.300 -0.017 0.000 1.159 412 R CA 1.338 57.495 56.100 0.095 0.000 0.988 412 R CB -0.254 30.080 30.300 0.057 0.000 0.871 412 R HN 0.426 nan 8.270 nan 0.000 0.458 413 N N 0.987 119.669 118.700 -0.031 0.000 2.006 413 N HA -0.189 4.551 4.740 0.000 0.000 0.196 413 N C 1.701 177.129 175.510 -0.137 0.000 1.057 413 N CA 1.546 54.555 53.050 -0.069 0.000 0.853 413 N CB -0.680 37.780 38.487 -0.044 0.000 1.051 413 N HN 0.194 nan 8.380 nan 0.000 0.423 414 Q N 0.235 119.934 119.800 -0.168 0.000 2.268 414 Q HA -0.067 4.273 4.340 0.000 0.000 0.210 414 Q C 2.015 177.801 176.000 -0.357 0.000 0.988 414 Q CA 1.486 57.119 55.803 -0.284 0.000 0.883 414 Q CB -0.891 27.587 28.738 -0.434 0.000 0.911 414 Q HN 0.523 nan 8.270 nan 0.000 0.430 415 G N 0.868 109.409 108.800 -0.433 0.000 2.469 415 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 415 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 415 G C 1.098 175.654 174.900 -0.574 0.000 1.136 415 G CA 0.979 45.505 45.100 -0.956 0.000 0.759 415 G HN 0.349 nan 8.290 nan 0.000 0.562 416 K N -0.463 119.750 120.400 -0.311 0.000 2.296 416 K HA 0.055 4.375 4.320 0.000 0.000 0.200 416 K C 2.445 178.957 176.600 -0.146 0.000 1.048 416 K CA 0.432 56.605 56.287 -0.190 0.000 0.966 416 K CB -0.237 32.193 32.500 -0.116 0.000 0.754 416 K HN 0.290 nan 8.250 nan 0.000 0.466 417 C N 1.158 120.363 119.300 -0.159 0.000 2.385 417 C HA -0.090 4.370 4.460 0.000 0.000 0.275 417 C C 1.415 176.363 174.990 -0.070 0.000 1.207 417 C CA 0.316 59.282 59.018 -0.087 0.000 1.760 417 C CB -0.396 27.297 27.740 -0.078 0.000 2.051 417 C HN 0.123 nan 8.230 nan 0.000 0.467 418 V N 1.030 120.876 119.914 -0.113 0.000 2.644 418 V HA 0.228 4.348 4.120 0.000 0.000 0.295 418 V C 0.093 176.164 176.094 -0.039 0.000 1.053 418 V CA -0.460 61.810 62.300 -0.051 0.000 0.987 418 V CB 1.379 33.188 31.823 -0.024 0.000 1.006 418 V HN 0.414 nan 8.190 nan 0.000 0.472 419 E N 2.326 122.528 120.200 0.003 0.000 2.373 419 E HA 0.374 4.724 4.350 0.000 0.000 0.267 419 E C 1.286 177.923 176.600 0.061 0.000 1.032 419 E CA 0.646 57.047 56.400 0.002 0.000 0.889 419 E CB 0.740 30.426 29.700 -0.024 0.000 0.984 419 E HN 0.986 nan 8.360 nan 0.000 0.425 420 G N 3.920 112.747 108.800 0.046 0.000 2.284 420 G HA2 -0.404 3.556 3.960 0.000 0.000 0.268 420 G HA3 -0.404 3.556 3.960 0.000 0.000 0.268 420 G C 0.783 175.786 174.900 0.171 0.000 0.980 420 G CA 0.967 46.132 45.100 0.107 0.000 0.631 420 G HN 0.629 nan 8.290 nan 0.000 0.548 421 M N 0.885 120.554 119.600 0.116 0.000 2.117 421 M HA 0.066 4.546 4.480 0.000 0.000 0.262 421 M C 2.670 178.847 176.300 -0.205 0.000 1.065 421 M CA 2.466 57.707 55.300 -0.099 0.000 1.114 421 M CB -0.531 31.922 32.600 -0.245 0.000 1.361 421 M HN 0.435 nan 8.290 nan 0.000 0.408 422 V N 0.619 120.409 119.914 -0.206 0.000 2.218 422 V HA -0.406 3.714 4.120 0.000 0.000 0.251 422 V C 2.013 178.108 176.094 0.002 0.000 1.057 422 V CA 2.553 64.761 62.300 -0.154 0.000 1.022 422 V CB -1.791 29.977 31.823 -0.090 0.000 0.645 422 V HN 0.564 nan 8.190 nan 0.000 0.451 423 E N 0.484 120.699 120.200 0.024 0.000 2.094 423 E HA -0.310 4.040 4.350 0.000 0.000 0.232 423 E C 2.046 178.698 176.600 0.088 0.000 1.055 423 E CA 2.387 58.821 56.400 0.057 0.000 0.923 423 E CB -0.589 29.143 29.700 0.054 0.000 0.815 423 E HN 0.595 nan 8.360 nan 0.000 0.502 424 I N 0.342 120.961 120.570 0.082 0.000 2.103 424 I HA -0.357 3.813 4.170 0.000 0.000 0.241 424 I C 2.444 178.643 176.117 0.137 0.000 1.036 424 I CA 1.539 62.885 61.300 0.076 0.000 1.300 424 I CB -0.570 37.460 38.000 0.050 0.000 1.010 424 I HN 0.059 nan 8.210 nan 0.000 0.406 425 F N 1.212 121.125 119.950 -0.061 0.000 2.063 425 F HA -0.345 4.182 4.527 0.000 0.000 0.298 425 F C 2.466 178.238 175.800 -0.047 0.000 1.105 425 F CA 2.027 60.002 58.000 -0.043 0.000 1.215 425 F CB -0.893 38.086 39.000 -0.035 0.000 0.972 425 F HN 0.207 nan 8.300 nan 0.000 0.483 426 D N -0.505 119.996 120.400 0.169 0.000 2.144 426 D HA -0.184 4.456 4.640 0.000 0.000 0.199 426 D C 2.456 178.777 176.300 0.035 0.000 0.984 426 D CA 1.268 55.316 54.000 0.080 0.000 0.834 426 D CB -0.293 40.551 40.800 0.074 0.000 0.955 426 D HN 0.293 nan 8.370 nan 0.000 0.465 427 M N 0.117 119.741 119.600 0.041 0.000 2.108 427 M HA -0.147 4.333 4.480 0.000 0.000 0.261 427 M C 2.397 178.604 176.300 -0.156 0.000 1.066 427 M CA 1.077 56.389 55.300 0.020 0.000 1.107 427 M CB -0.331 32.297 32.600 0.046 0.000 1.356 427 M HN 0.025 nan 8.290 nan 0.000 0.406 428 L N -0.124 120.993 121.223 -0.176 0.000 2.109 428 L HA -0.169 4.171 4.340 0.000 0.000 0.207 428 L C 2.391 179.117 176.870 -0.240 0.000 1.086 428 L CA 0.755 55.432 54.840 -0.272 0.000 0.760 428 L CB -0.496 41.379 42.059 -0.306 0.000 0.910 428 L HN 0.287 nan 8.230 nan 0.000 0.437 429 L N -0.302 120.829 121.223 -0.153 0.000 1.970 429 L HA -0.269 4.071 4.340 0.000 0.000 0.212 429 L C 2.906 179.711 176.870 -0.110 0.000 1.071 429 L CA 1.531 56.301 54.840 -0.116 0.000 0.751 429 L CB -0.757 41.275 42.059 -0.044 0.000 0.889 429 L HN 0.265 nan 8.230 nan 0.000 0.432 430 A N -0.623 122.157 122.820 -0.066 0.000 1.883 430 A HA -0.241 4.079 4.320 0.000 0.000 0.217 430 A C 2.336 179.865 177.584 -0.091 0.000 1.186 430 A CA 2.547 54.564 52.037 -0.034 0.000 0.624 430 A CB -1.075 17.952 19.000 0.045 0.000 0.822 430 A HN 0.456 nan 8.150 nan 0.000 0.444 431 T N -0.470 113.969 114.554 -0.192 0.000 2.684 431 T HA -0.161 4.189 4.350 0.000 0.000 0.267 431 T C 2.232 176.653 174.700 -0.465 0.000 1.036 431 T CA 1.764 63.650 62.100 -0.356 0.000 1.148 431 T CB -0.455 68.092 68.868 -0.534 0.000 0.863 431 T HN 0.565 nan 8.240 nan 0.000 0.436 432 S N 0.610 116.089 115.700 -0.368 0.000 2.402 432 S HA -0.157 4.313 4.470 0.000 0.000 0.233 432 S C 2.220 176.740 174.600 -0.133 0.000 1.030 432 S CA 1.766 59.798 58.200 -0.280 0.000 1.003 432 S CB -0.408 62.654 63.200 -0.229 0.000 0.813 432 S HN 0.469 nan 8.310 nan 0.000 0.477 433 S N 0.927 116.568 115.700 -0.098 0.000 2.341 433 S HA 0.077 4.547 4.470 0.000 0.000 0.216 433 S C 1.826 176.449 174.600 0.039 0.000 1.034 433 S CA 0.934 59.120 58.200 -0.023 0.000 0.964 433 S CB -0.505 62.684 63.200 -0.019 0.000 0.882 433 S HN 0.548 nan 8.310 nan 0.000 0.469 434 R N 1.311 121.829 120.500 0.030 0.000 2.174 434 R HA -0.084 4.256 4.340 0.000 0.000 0.253 434 R C 1.706 178.160 176.300 0.256 0.000 1.165 434 R CA 1.626 57.789 56.100 0.105 0.000 0.984 434 R CB -0.853 29.498 30.300 0.084 0.000 0.873 434 R HN 0.517 nan 8.270 nan 0.000 0.456 435 F N -0.865 119.101 119.950 0.025 0.000 2.128 435 F HA -0.102 4.425 4.527 0.000 0.000 0.295 435 F C 2.651 178.472 175.800 0.035 0.000 1.100 435 F CA 0.813 58.843 58.000 0.051 0.000 1.260 435 F CB -0.175 38.868 39.000 0.072 0.000 1.009 435 F HN 0.081 nan 8.300 nan 0.000 0.476 436 R N 0.595 121.220 120.500 0.209 0.000 2.080 436 R HA -0.240 4.100 4.340 0.000 0.000 0.236 436 R C 2.266 178.607 176.300 0.068 0.000 1.137 436 R CA 1.713 57.861 56.100 0.081 0.000 0.943 436 R CB -0.428 29.885 30.300 0.021 0.000 0.846 436 R HN 0.216 nan 8.270 nan 0.000 0.431 437 M N -0.297 119.347 119.600 0.073 0.000 2.530 437 M HA -0.165 4.315 4.480 0.000 0.000 0.261 437 M C 1.293 177.630 176.300 0.062 0.000 1.067 437 M CA 1.519 56.852 55.300 0.056 0.000 1.071 437 M CB 0.220 32.852 32.600 0.054 0.000 1.405 437 M HN 0.251 nan 8.290 nan 0.000 0.478 438 M N -1.157 118.493 119.600 0.084 0.000 2.382 438 M HA 0.084 4.564 4.480 0.000 0.000 0.247 438 M C 0.385 176.712 176.300 0.044 0.000 1.104 438 M CA 0.124 55.464 55.300 0.066 0.000 1.030 438 M CB 0.232 32.883 32.600 0.085 0.000 1.424 438 M HN 0.372 nan 8.290 nan 0.000 0.486 439 N N 2.224 120.953 118.700 0.049 0.000 2.708 439 N HA -0.168 4.572 4.740 0.000 0.000 0.255 439 N C -0.581 174.954 175.510 0.042 0.000 1.046 439 N CA -0.263 52.810 53.050 0.038 0.000 0.715 439 N CB -0.418 38.084 38.487 0.025 0.000 0.895 439 N HN 0.169 nan 8.380 nan 0.000 0.545 440 L N 1.095 122.348 121.223 0.050 0.000 2.453 440 L HA 0.065 4.405 4.340 0.000 0.000 0.274 440 L C 0.456 177.401 176.870 0.125 0.000 1.270 440 L CA 1.194 56.041 54.840 0.012 0.000 0.822 440 L CB 0.444 42.456 42.059 -0.079 0.000 1.091 440 L HN 0.297 nan 8.230 nan 0.000 0.546 441 Q N 0.452 120.293 119.800 0.068 0.000 2.271 441 Q HA 0.250 4.590 4.340 0.000 0.000 0.268 441 Q C 0.792 176.773 176.000 -0.031 0.000 1.021 441 Q CA 0.160 56.028 55.803 0.107 0.000 0.802 441 Q CB 1.645 30.405 28.738 0.036 0.000 1.282 441 Q HN 0.910 nan 8.270 nan 0.000 0.431 442 G N 2.448 111.308 108.800 0.100 0.000 2.661 442 G HA2 -0.365 3.595 3.960 0.000 0.000 0.224 442 G HA3 -0.365 3.595 3.960 0.000 0.000 0.224 442 G C 0.980 175.794 174.900 -0.143 0.000 1.114 442 G CA 1.508 46.522 45.100 -0.144 0.000 0.751 442 G HN 0.484 nan 8.290 nan 0.000 0.609 443 E N 0.448 120.606 120.200 -0.070 0.000 2.047 443 E HA 0.016 4.366 4.350 0.000 0.000 0.191 443 E C 2.539 179.072 176.600 -0.112 0.000 0.987 443 E CA 1.158 57.515 56.400 -0.071 0.000 0.799 443 E CB -0.304 29.369 29.700 -0.044 0.000 0.752 443 E HN 0.661 nan 8.360 nan 0.000 0.449 444 E N -0.141 119.986 120.200 -0.121 0.000 2.051 444 E HA -0.191 4.159 4.350 0.000 0.000 0.192 444 E C 1.818 178.292 176.600 -0.210 0.000 0.991 444 E CA 0.874 57.189 56.400 -0.142 0.000 0.799 444 E CB -0.302 29.319 29.700 -0.132 0.000 0.748 444 E HN 0.169 nan 8.360 nan 0.000 0.449 445 F N 2.260 121.920 119.950 -0.484 0.000 2.008 445 F HA -0.322 4.205 4.527 -0.000 0.000 0.297 445 F C 2.399 177.965 175.800 -0.389 0.000 1.156 445 F CA 2.009 59.642 58.000 -0.611 0.000 1.191 445 F CB -1.021 37.276 39.000 -1.171 0.000 0.955 445 F HN -0.060 nan 8.300 nan 0.000 0.497 446 V N -0.830 118.746 119.914 -0.564 0.000 2.511 446 V HA -0.378 3.742 4.120 0.000 0.000 0.257 446 V C 2.391 178.297 176.094 -0.313 0.000 1.088 446 V CA 1.843 63.855 62.300 -0.480 0.000 1.098 446 V CB -2.312 29.414 31.823 -0.162 0.000 0.674 446 V HN 0.640 nan 8.190 nan 0.000 0.470 447 C N 0.122 119.272 119.300 -0.249 0.000 2.473 447 C HA 0.034 4.494 4.460 0.000 0.000 0.279 447 C C 2.730 177.616 174.990 -0.172 0.000 1.250 447 C CA 1.258 60.181 59.018 -0.158 0.000 1.713 447 C CB -1.085 26.584 27.740 -0.117 0.000 2.066 447 C HN 0.632 nan 8.230 nan 0.000 0.474 448 L N 0.863 121.953 121.223 -0.222 0.000 1.990 448 L HA -0.248 4.092 4.340 0.000 0.000 0.213 448 L C 2.575 179.320 176.870 -0.207 0.000 1.072 448 L CA 1.915 56.648 54.840 -0.178 0.000 0.755 448 L CB -0.934 41.030 42.059 -0.158 0.000 0.889 448 L HN 0.405 nan 8.230 nan 0.000 0.432 449 K N 0.412 120.557 120.400 -0.426 0.000 2.015 449 K HA -0.305 4.015 4.320 0.000 0.000 0.220 449 K C 2.368 178.950 176.600 -0.030 0.000 1.055 449 K CA 2.646 58.688 56.287 -0.409 0.000 0.951 449 K CB -0.237 31.781 32.500 -0.803 0.000 0.725 449 K HN 0.421 nan 8.250 nan 0.000 0.449 450 S N 0.381 116.120 115.700 0.065 0.000 2.382 450 S HA -0.162 4.308 4.470 0.000 0.000 0.228 450 S C 2.090 176.703 174.600 0.021 0.000 1.027 450 S CA 1.403 59.676 58.200 0.122 0.000 0.991 450 S CB -0.611 62.603 63.200 0.024 0.000 0.823 450 S HN 0.380 nan 8.310 nan 0.000 0.469 451 I N 1.502 122.059 120.570 -0.022 0.000 2.208 451 I HA -0.196 3.974 4.170 0.000 0.000 0.245 451 I C 2.453 178.563 176.117 -0.012 0.000 1.097 451 I CA 1.584 62.870 61.300 -0.023 0.000 1.363 451 I CB -0.389 37.592 38.000 -0.031 0.000 1.051 451 I HN 0.340 nan 8.210 nan 0.000 0.413 452 I N -0.062 120.504 120.570 -0.007 0.000 2.127 452 I HA -0.339 3.831 4.170 0.000 0.000 0.241 452 I C 2.557 178.690 176.117 0.026 0.000 1.075 452 I CA 1.264 62.566 61.300 0.004 0.000 1.334 452 I CB -0.449 37.549 38.000 -0.003 0.000 1.040 452 I HN 0.258 nan 8.210 nan 0.000 0.405 453 L N 0.857 122.123 121.223 0.072 0.000 2.051 453 L HA -0.239 4.101 4.340 0.000 0.000 0.214 453 L C 2.271 179.184 176.870 0.071 0.000 1.076 453 L CA 1.963 56.857 54.840 0.090 0.000 0.758 453 L CB -0.580 41.511 42.059 0.053 0.000 0.890 453 L HN 0.164 nan 8.230 nan 0.000 0.433 454 L N -1.206 120.035 121.223 0.029 0.000 2.131 454 L HA -0.125 4.215 4.340 0.000 0.000 0.206 454 L C 2.196 178.999 176.870 -0.113 0.000 1.087 454 L CA 1.051 55.887 54.840 -0.006 0.000 0.767 454 L CB -0.477 41.568 42.059 -0.024 0.000 0.917 454 L HN 0.393 nan 8.230 nan 0.000 0.441 455 N N 0.010 118.643 118.700 -0.113 0.000 2.220 455 N HA -0.069 4.671 4.740 0.000 0.000 0.193 455 N C 0.430 175.807 175.510 -0.221 0.000 1.052 455 N CA 0.610 53.536 53.050 -0.207 0.000 0.898 455 N CB -0.102 38.325 38.487 -0.101 0.000 1.080 455 N HN -0.070 nan 8.380 nan 0.000 0.467 456 S N 0.002 115.641 115.700 -0.102 0.000 4.080 456 S HA 0.194 4.664 4.470 0.000 0.000 0.487 456 S C 1.044 175.590 174.600 -0.089 0.000 0.925 456 S CA 0.843 59.008 58.200 -0.059 0.000 1.594 456 S CB -1.244 61.953 63.200 -0.004 0.000 0.960 456 S HN 0.761 nan 8.310 nan 0.000 0.565 457 G N 1.317 110.046 108.800 -0.118 0.000 2.218 457 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 457 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 457 G C 0.808 175.598 174.900 -0.182 0.000 0.994 457 G CA 0.158 45.206 45.100 -0.086 0.000 0.637 457 G HN 0.821 nan 8.290 nan 0.000 0.505 458 V N 0.591 120.209 119.914 -0.493 0.000 2.255 458 V HA -0.176 3.944 4.120 0.000 0.000 0.247 458 V C 2.259 177.906 176.094 -0.746 0.000 1.051 458 V CA 2.900 64.674 62.300 -0.877 0.000 1.018 458 V CB -0.607 30.663 31.823 -0.921 0.000 0.641 458 V HN 0.613 nan 8.190 nan 0.000 0.445 459 Y N 1.325 121.486 120.300 -0.232 0.000 2.165 459 Y HA -0.122 4.428 4.550 -0.000 0.000 0.286 459 Y C 1.959 177.828 175.900 -0.052 0.000 1.155 459 Y CA 1.202 59.235 58.100 -0.112 0.000 1.164 459 Y CB -0.736 37.708 38.460 -0.026 0.000 0.978 459 Y HN 0.463 nan 8.280 nan 0.000 0.513 460 T N -1.043 113.597 114.554 0.142 0.000 3.579 460 T HA 0.235 4.585 4.350 0.000 0.000 0.328 460 T C -0.217 174.627 174.700 0.240 0.000 1.481 460 T CA -0.401 61.806 62.100 0.178 0.000 1.144 460 T CB -1.043 67.942 68.868 0.195 0.000 1.205 460 T HN 0.170 nan 8.240 nan 0.000 0.812 461 F N 1.647 121.587 119.950 -0.016 0.000 2.537 461 F HA 0.430 4.957 4.527 0.000 0.000 0.232 461 F C 1.486 177.009 175.800 -0.461 0.000 1.007 461 F CA -1.326 56.564 58.000 -0.183 0.000 1.042 461 F CB 0.766 39.726 39.000 -0.066 0.000 2.119 461 F HN 0.366 nan 8.300 nan 0.000 0.625 462 L N -1.541 119.554 121.223 -0.214 0.000 2.781 462 L HA 0.433 4.773 4.340 0.000 0.000 0.245 462 L C -0.088 176.699 176.870 -0.138 0.000 1.118 462 L CA 0.286 54.970 54.840 -0.261 0.000 0.918 462 L CB 0.101 41.969 42.059 -0.319 0.000 1.246 462 L HN 0.109 nan 8.230 nan 0.000 0.526 463 S N -0.962 114.689 115.700 -0.081 0.000 2.776 463 S HA 0.736 5.206 4.470 0.000 0.000 0.306 463 S C 0.387 175.003 174.600 0.026 0.000 1.114 463 S CA -0.158 58.017 58.200 -0.042 0.000 0.973 463 S CB 1.648 64.807 63.200 -0.069 0.000 1.250 463 S HN 0.141 nan 8.310 nan 0.000 0.549 464 S N 0.424 116.136 115.700 0.019 0.000 2.865 464 S HA 0.182 4.652 4.470 0.000 0.000 0.229 464 S C -0.043 174.571 174.600 0.024 0.000 0.759 464 S CA -0.352 57.870 58.200 0.035 0.000 1.142 464 S CB 0.071 63.287 63.200 0.026 0.000 1.380 464 S HN 0.836 nan 8.310 nan 0.000 0.525 465 T N -0.032 114.532 114.554 0.017 0.000 2.855 465 T HA 0.595 4.945 4.350 0.000 0.000 0.275 465 T C 1.470 176.181 174.700 0.019 0.000 1.022 465 T CA -0.688 61.417 62.100 0.010 0.000 0.977 465 T CB -0.089 68.775 68.868 -0.007 0.000 1.559 465 T HN -0.025 nan 8.240 nan 0.000 0.600 466 L N -0.290 120.940 121.223 0.011 0.000 2.027 466 L HA 0.302 4.642 4.340 0.000 0.000 0.206 466 L C 2.390 179.271 176.870 0.018 0.000 1.074 466 L CA 1.454 56.303 54.840 0.015 0.000 0.745 466 L CB -1.701 40.362 42.059 0.007 0.000 0.898 466 L HN 0.705 nan 8.230 nan 0.000 0.433 467 K N -0.225 120.176 120.400 0.002 0.000 2.283 467 K HA -0.101 4.220 4.320 0.000 0.000 0.202 467 K C 2.323 178.932 176.600 0.013 0.000 1.048 467 K CA 0.882 57.166 56.287 -0.006 0.000 0.948 467 K CB -0.037 32.443 32.500 -0.032 0.000 0.742 467 K HN 0.403 nan 8.250 nan 0.000 0.458 468 S N 0.443 116.160 115.700 0.029 0.000 2.338 468 S HA -0.044 4.426 4.470 0.000 0.000 0.218 468 S C 1.611 176.295 174.600 0.140 0.000 1.032 468 S CA 0.682 58.932 58.200 0.085 0.000 0.999 468 S CB -0.146 63.102 63.200 0.080 0.000 0.905 468 S HN 0.312 nan 8.310 nan 0.000 0.439 469 L N 1.390 122.674 121.223 0.101 0.000 2.642 469 L HA 0.066 4.406 4.340 0.000 0.000 0.236 469 L C 2.063 178.995 176.870 0.103 0.000 1.169 469 L CA 1.351 56.253 54.840 0.105 0.000 0.851 469 L CB -1.089 41.017 42.059 0.077 0.000 0.968 469 L HN 0.492 nan 8.230 nan 0.000 0.453 470 E N -0.781 119.474 120.200 0.092 0.000 2.079 470 E HA -0.092 4.258 4.350 0.000 0.000 0.191 470 E C 1.920 178.592 176.600 0.119 0.000 0.961 470 E CA 0.182 56.631 56.400 0.081 0.000 0.823 470 E CB 0.365 30.088 29.700 0.038 0.000 0.789 470 E HN 0.287 nan 8.360 nan 0.000 0.459 471 E N 1.044 121.326 120.200 0.136 0.000 2.049 471 E HA -0.265 4.085 4.350 0.000 0.000 0.198 471 E C 1.998 178.742 176.600 0.240 0.000 1.007 471 E CA 1.060 57.589 56.400 0.215 0.000 0.809 471 E CB -0.223 29.635 29.700 0.263 0.000 0.749 471 E HN 0.129 nan 8.360 nan 0.000 0.450 472 K N 0.646 121.173 120.400 0.211 0.000 2.113 472 K HA -0.210 4.110 4.320 0.000 0.000 0.208 472 K C 1.823 178.436 176.600 0.021 0.000 1.047 472 K CA 1.631 57.916 56.287 -0.005 0.000 0.928 472 K CB -0.009 32.530 32.500 0.065 0.000 0.716 472 K HN -0.058 nan 8.250 nan 0.000 0.446 473 D N -0.458 120.031 120.400 0.147 0.000 2.234 473 D HA -0.135 4.505 4.640 0.000 0.000 0.205 473 D C 1.706 178.114 176.300 0.181 0.000 0.962 473 D CA 0.795 54.908 54.000 0.189 0.000 0.855 473 D CB 0.060 40.951 40.800 0.152 0.000 0.951 473 D HN 0.367 nan 8.370 nan 0.000 0.500 474 H N 0.204 119.307 119.070 0.055 0.000 2.268 474 H HA -0.017 4.539 4.556 0.000 0.000 0.304 474 H C 2.386 177.729 175.328 0.024 0.000 1.064 474 H CA 1.019 57.090 56.048 0.039 0.000 1.316 474 H CB -0.045 29.733 29.762 0.026 0.000 1.386 474 H HN 0.047 nan 8.280 nan 0.000 0.496 475 I N 0.524 121.078 120.570 -0.028 0.000 2.181 475 I HA -0.389 3.781 4.170 0.000 0.000 0.247 475 I C 2.340 178.372 176.117 -0.142 0.000 1.081 475 I CA 1.831 63.038 61.300 -0.154 0.000 1.340 475 I CB -0.564 37.311 38.000 -0.208 0.000 1.036 475 I HN 0.438 nan 8.210 nan 0.000 0.417 476 H N -0.451 118.590 119.070 -0.048 0.000 2.357 476 H HA -0.119 4.437 4.556 0.000 0.000 0.301 476 H C 2.535 177.835 175.328 -0.047 0.000 1.082 476 H CA 1.124 57.153 56.048 -0.031 0.000 1.342 476 H CB 0.024 29.792 29.762 0.011 0.000 1.389 476 H HN 0.162 nan 8.280 nan 0.000 0.511 477 R N 0.390 120.934 120.500 0.073 0.000 2.091 477 R HA -0.139 4.201 4.340 0.000 0.000 0.238 477 R C 2.204 178.469 176.300 -0.059 0.000 1.136 477 R CA 1.315 57.421 56.100 0.010 0.000 0.959 477 R CB -0.239 30.075 30.300 0.022 0.000 0.856 477 R HN 0.130 nan 8.270 nan 0.000 0.437 478 V N 1.379 121.190 119.914 -0.172 0.000 2.233 478 V HA -0.295 3.825 4.120 0.000 0.000 0.247 478 V C 2.403 178.453 176.094 -0.073 0.000 1.050 478 V CA 1.898 64.098 62.300 -0.166 0.000 1.010 478 V CB -0.495 31.180 31.823 -0.247 0.000 0.637 478 V HN 0.346 nan 8.190 nan 0.000 0.444 479 L N -0.016 121.178 121.223 -0.048 0.000 2.011 479 L HA -0.336 4.004 4.340 0.000 0.000 0.225 479 L C 2.486 179.358 176.870 0.003 0.000 1.084 479 L CA 2.222 57.057 54.840 -0.008 0.000 0.791 479 L CB -0.893 41.188 42.059 0.037 0.000 0.898 479 L HN 0.422 nan 8.230 nan 0.000 0.440 480 D N -0.460 119.949 120.400 0.015 0.000 2.133 480 D HA -0.234 4.406 4.640 0.000 0.000 0.195 480 D C 2.110 178.413 176.300 0.006 0.000 0.997 480 D CA 1.363 55.370 54.000 0.013 0.000 0.840 480 D CB -0.117 40.691 40.800 0.014 0.000 0.947 480 D HN 0.157 nan 8.370 nan 0.000 0.452 481 K N 0.981 121.380 120.400 -0.003 0.000 2.074 481 K HA -0.096 4.224 4.320 0.000 0.000 0.209 481 K C 2.139 178.738 176.600 -0.003 0.000 1.048 481 K CA 0.761 57.046 56.287 -0.003 0.000 0.926 481 K CB -0.442 32.049 32.500 -0.016 0.000 0.713 481 K HN 0.155 nan 8.250 nan 0.000 0.444 482 I N -0.018 120.543 120.570 -0.013 0.000 2.361 482 I HA -0.286 3.884 4.170 0.000 0.000 0.251 482 I C 1.883 177.996 176.117 -0.006 0.000 1.133 482 I CA 1.433 62.722 61.300 -0.018 0.000 1.413 482 I CB -0.446 37.538 38.000 -0.027 0.000 1.073 482 I HN 0.228 nan 8.210 nan 0.000 0.424 483 T N 0.025 114.581 114.554 0.005 0.000 2.770 483 T HA -0.141 4.209 4.350 0.000 0.000 0.263 483 T C 1.510 176.227 174.700 0.029 0.000 1.039 483 T CA 1.336 63.445 62.100 0.015 0.000 1.142 483 T CB -0.235 68.644 68.868 0.018 0.000 0.868 483 T HN 0.296 nan 8.240 nan 0.000 0.435 484 D N 1.011 121.430 120.400 0.032 0.000 2.158 484 D HA -0.084 4.556 4.640 0.000 0.000 0.197 484 D C 2.237 178.588 176.300 0.084 0.000 0.995 484 D CA 1.249 55.280 54.000 0.052 0.000 0.846 484 D CB -0.531 40.297 40.800 0.047 0.000 0.941 484 D HN 0.359 nan 8.370 nan 0.000 0.456 485 T N 1.436 116.022 114.554 0.053 0.000 2.614 485 T HA -0.088 4.262 4.350 0.000 0.000 0.263 485 T C 2.285 177.016 174.700 0.051 0.000 1.055 485 T CA 0.488 62.610 62.100 0.037 0.000 1.162 485 T CB -0.568 68.290 68.868 -0.016 0.000 0.863 485 T HN 0.092 nan 8.240 nan 0.000 0.414 486 L N 0.659 121.894 121.223 0.019 0.000 1.976 486 L HA -0.175 4.165 4.340 0.000 0.000 0.223 486 L C 2.612 179.509 176.870 0.045 0.000 1.081 486 L CA 1.346 56.194 54.840 0.014 0.000 0.784 486 L CB -0.697 41.362 42.059 -0.000 0.000 0.896 486 L HN 0.253 nan 8.230 nan 0.000 0.438 487 I N -0.753 119.849 120.570 0.054 0.000 2.399 487 I HA -0.341 3.829 4.170 0.000 0.000 0.254 487 I C 2.504 178.667 176.117 0.076 0.000 1.146 487 I CA 1.556 62.888 61.300 0.054 0.000 1.412 487 I CB -1.334 36.695 38.000 0.049 0.000 1.076 487 I HN 0.435 nan 8.210 nan 0.000 0.432 488 H N 1.053 120.120 119.070 -0.006 0.000 2.307 488 H HA -0.017 4.539 4.556 0.000 0.000 0.303 488 H C 2.213 177.535 175.328 -0.010 0.000 1.073 488 H CA 1.244 57.288 56.048 -0.007 0.000 1.338 488 H CB -0.290 29.468 29.762 -0.006 0.000 1.389 488 H HN 0.230 nan 8.280 nan 0.000 0.503 489 L N 0.056 121.389 121.223 0.183 0.000 2.447 489 L HA -0.172 4.168 4.340 0.000 0.000 0.225 489 L C 2.468 179.382 176.870 0.074 0.000 1.148 489 L CA 0.804 55.696 54.840 0.087 0.000 0.808 489 L CB -0.208 41.857 42.059 0.011 0.000 0.928 489 L HN 0.300 nan 8.230 nan 0.000 0.448 490 M N -2.124 117.516 119.600 0.068 0.000 2.545 490 M HA 0.041 4.521 4.480 0.000 0.000 0.264 490 M C 2.378 178.689 176.300 0.018 0.000 1.155 490 M CA 0.872 56.190 55.300 0.029 0.000 1.162 490 M CB -0.072 32.534 32.600 0.011 0.000 1.330 490 M HN 0.248 nan 8.290 nan 0.000 0.479 491 A N 0.979 123.810 122.820 0.019 0.000 1.897 491 A HA -0.131 4.189 4.320 0.000 0.000 0.215 491 A C 2.106 179.698 177.584 0.012 0.000 1.181 491 A CA 1.412 53.436 52.037 -0.021 0.000 0.620 491 A CB -0.534 18.409 19.000 -0.095 0.000 0.821 491 A HN 0.342 nan 8.150 nan 0.000 0.443 492 K N 0.734 121.181 120.400 0.078 0.000 2.585 492 K HA 0.038 4.358 4.320 0.000 0.000 0.194 492 K C 1.104 177.733 176.600 0.049 0.000 1.037 492 K CA 1.349 57.692 56.287 0.093 0.000 0.964 492 K CB -0.400 32.199 32.500 0.166 0.000 0.787 492 K HN 0.368 nan 8.250 nan 0.000 0.488 493 A N -0.239 122.601 122.820 0.033 0.000 2.382 493 A HA 0.380 4.700 4.320 0.000 0.000 0.228 493 A C 1.050 178.638 177.584 0.008 0.000 1.217 493 A CA 0.497 52.545 52.037 0.019 0.000 0.923 493 A CB 0.286 19.296 19.000 0.017 0.000 0.979 493 A HN 0.433 nan 8.150 nan 0.000 0.515 494 G N -0.036 108.765 108.800 0.002 0.000 2.203 494 G HA2 -0.156 3.804 3.960 0.000 0.000 0.231 494 G HA3 -0.156 3.804 3.960 0.000 0.000 0.231 494 G C -0.127 174.763 174.900 -0.017 0.000 1.058 494 G CA 0.189 45.284 45.100 -0.008 0.000 0.781 494 G HN 0.410 nan 8.290 nan 0.000 0.496 495 L N 0.702 121.911 121.223 -0.023 0.000 2.399 495 L HA 0.623 4.963 4.340 0.000 0.000 0.265 495 L C 1.762 178.599 176.870 -0.055 0.000 1.089 495 L CA -0.329 54.489 54.840 -0.035 0.000 0.802 495 L CB 1.070 43.108 42.059 -0.036 0.000 1.180 495 L HN 0.473 nan 8.230 nan 0.000 0.454 496 T N -1.241 113.273 114.554 -0.067 0.000 2.715 496 T HA 0.178 4.528 4.350 0.000 0.000 0.320 496 T C 1.250 175.862 174.700 -0.146 0.000 1.046 496 T CA -0.277 61.770 62.100 -0.087 0.000 0.983 496 T CB 0.415 69.235 68.868 -0.080 0.000 1.183 496 T HN 0.454 nan 8.240 nan 0.000 0.522 497 L N -0.108 121.002 121.223 -0.188 0.000 2.007 497 L HA 0.001 4.341 4.340 0.000 0.000 0.205 497 L C 3.326 179.789 176.870 -0.678 0.000 1.073 497 L CA 1.310 55.949 54.840 -0.335 0.000 0.744 497 L CB -0.861 41.064 42.059 -0.224 0.000 0.898 497 L HN 0.782 nan 8.230 nan 0.000 0.435 498 Q N 0.191 119.722 119.800 -0.448 0.000 2.096 498 Q HA -0.310 4.030 4.340 0.000 0.000 0.208 498 Q C 2.278 178.150 176.000 -0.213 0.000 0.993 498 Q CA 2.175 57.796 55.803 -0.303 0.000 0.862 498 Q CB -0.054 28.640 28.738 -0.074 0.000 0.915 498 Q HN 0.545 nan 8.270 nan 0.000 0.416 499 Q N -0.292 119.417 119.800 -0.153 0.000 2.084 499 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 499 Q C 2.163 178.115 176.000 -0.080 0.000 0.978 499 Q CA 1.612 57.367 55.803 -0.080 0.000 0.844 499 Q CB -0.101 28.602 28.738 -0.059 0.000 0.898 499 Q HN 0.488 nan 8.270 nan 0.000 0.426 500 Q N -0.312 119.402 119.800 -0.144 0.000 2.096 500 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 500 Q C 1.741 177.741 176.000 0.000 0.000 0.982 500 Q CA 1.636 57.387 55.803 -0.085 0.000 0.850 500 Q CB -0.173 28.500 28.738 -0.109 0.000 0.901 500 Q HN 0.610 nan 8.270 nan 0.000 0.422 501 H N 0.346 119.417 119.070 0.002 0.000 2.312 501 H HA -0.127 4.429 4.556 0.000 0.000 0.299 501 H C 2.272 177.604 175.328 0.006 0.000 1.051 501 H CA 1.110 57.160 56.048 0.003 0.000 1.227 501 H CB -0.148 29.615 29.762 0.002 0.000 1.389 501 H HN 0.230 nan 8.280 nan 0.000 0.524 502 Q N 0.297 120.191 119.800 0.158 0.000 2.250 502 Q HA -0.307 4.033 4.340 0.000 0.000 0.215 502 Q C 2.380 178.414 176.000 0.058 0.000 1.002 502 Q CA 1.903 57.757 55.803 0.084 0.000 0.910 502 Q CB -0.270 28.501 28.738 0.055 0.000 0.939 502 Q HN 0.325 nan 8.270 nan 0.000 0.416 503 R N 0.435 120.961 120.500 0.045 0.000 2.075 503 R HA -0.079 4.261 4.340 0.000 0.000 0.226 503 R C 2.112 178.434 176.300 0.037 0.000 1.114 503 R CA 0.537 56.657 56.100 0.033 0.000 0.972 503 R CB -0.345 29.964 30.300 0.016 0.000 0.869 503 R HN 0.207 nan 8.270 nan 0.000 0.437 504 L N 0.614 121.864 121.223 0.045 0.000 2.012 504 L HA -0.089 4.251 4.340 0.000 0.000 0.210 504 L C 2.066 178.962 176.870 0.045 0.000 1.073 504 L CA 2.225 57.090 54.840 0.042 0.000 0.748 504 L CB -0.974 41.118 42.059 0.055 0.000 0.891 504 L HN 0.316 nan 8.230 nan 0.000 0.431 505 A N -1.133 121.718 122.820 0.052 0.000 1.829 505 A HA -0.331 3.989 4.320 0.000 0.000 0.216 505 A C 2.141 179.757 177.584 0.053 0.000 1.207 505 A CA 2.007 54.073 52.037 0.048 0.000 0.622 505 A CB -1.000 18.028 19.000 0.047 0.000 0.846 505 A HN 0.580 nan 8.150 nan 0.000 0.447 506 Q N -0.736 119.097 119.800 0.055 0.000 2.188 506 Q HA -0.286 4.054 4.340 0.000 0.000 0.217 506 Q C 2.055 178.108 176.000 0.087 0.000 1.018 506 Q CA 2.314 58.157 55.803 0.067 0.000 0.910 506 Q CB -0.567 28.208 28.738 0.061 0.000 0.979 506 Q HN 0.698 nan 8.270 nan 0.000 0.413 507 L N -0.379 120.886 121.223 0.070 0.000 1.961 507 L HA -0.231 4.109 4.340 0.000 0.000 0.209 507 L C 2.318 179.244 176.870 0.092 0.000 1.075 507 L CA 1.207 56.092 54.840 0.075 0.000 0.749 507 L CB -0.598 41.472 42.059 0.018 0.000 0.890 507 L HN 0.256 nan 8.230 nan 0.000 0.433 508 L N -0.482 120.779 121.223 0.063 0.000 2.010 508 L HA -0.327 4.013 4.340 0.000 0.000 0.219 508 L C 2.613 179.530 176.870 0.077 0.000 1.077 508 L CA 1.506 56.384 54.840 0.062 0.000 0.773 508 L CB -0.756 41.332 42.059 0.049 0.000 0.892 508 L HN 0.309 nan 8.230 nan 0.000 0.436 509 L N -0.467 120.800 121.223 0.074 0.000 2.021 509 L HA -0.302 4.038 4.340 0.000 0.000 0.215 509 L C 2.577 179.506 176.870 0.098 0.000 1.074 509 L CA 1.583 56.467 54.840 0.073 0.000 0.760 509 L CB -0.532 41.563 42.059 0.061 0.000 0.889 509 L HN 0.289 nan 8.230 nan 0.000 0.433 510 I N -0.123 120.525 120.570 0.130 0.000 2.151 510 I HA -0.367 3.803 4.170 0.000 0.000 0.243 510 I C 2.473 178.677 176.117 0.146 0.000 1.080 510 I CA 1.399 62.797 61.300 0.164 0.000 1.339 510 I CB -0.360 37.782 38.000 0.236 0.000 1.039 510 I HN 0.297 nan 8.210 nan 0.000 0.409 511 L N 0.487 121.784 121.223 0.125 0.000 2.197 511 L HA -0.278 4.062 4.340 0.000 0.000 0.215 511 L C 2.768 179.695 176.870 0.094 0.000 1.095 511 L CA 1.929 56.825 54.840 0.094 0.000 0.764 511 L CB -1.109 40.995 42.059 0.074 0.000 0.897 511 L HN 0.451 nan 8.230 nan 0.000 0.436 512 S N -1.166 114.597 115.700 0.106 0.000 2.368 512 S HA -0.264 4.206 4.470 0.000 0.000 0.224 512 S C 1.972 176.673 174.600 0.168 0.000 1.029 512 S CA 1.205 59.469 58.200 0.106 0.000 0.988 512 S CB -0.591 62.652 63.200 0.072 0.000 0.838 512 S HN 0.618 nan 8.310 nan 0.000 0.462 513 H N 0.516 119.615 119.070 0.048 0.000 2.387 513 H HA 0.026 4.582 4.556 0.000 0.000 0.299 513 H C 1.996 177.363 175.328 0.065 0.000 1.090 513 H CA 1.523 57.611 56.048 0.067 0.000 1.332 513 H CB -0.128 29.650 29.762 0.026 0.000 1.386 513 H HN 0.452 nan 8.280 nan 0.000 0.516 514 I N 0.240 120.859 120.570 0.082 0.000 2.142 514 I HA -0.266 3.904 4.170 0.000 0.000 0.240 514 I C 2.770 178.884 176.117 -0.005 0.000 1.078 514 I CA 0.722 61.992 61.300 -0.049 0.000 1.343 514 I CB -0.296 37.680 38.000 -0.040 0.000 1.046 514 I HN 0.201 nan 8.210 nan 0.000 0.405 515 R N 0.497 121.030 120.500 0.054 0.000 2.119 515 R HA -0.269 4.071 4.340 0.000 0.000 0.246 515 R C 2.287 178.641 176.300 0.090 0.000 1.146 515 R CA 1.961 58.097 56.100 0.060 0.000 0.962 515 R CB -1.083 29.273 30.300 0.092 0.000 0.863 515 R HN 0.468 nan 8.270 nan 0.000 0.442 516 H N -0.178 118.923 119.070 0.052 0.000 2.299 516 H HA 0.041 4.597 4.556 0.000 0.000 0.302 516 H C 2.123 177.476 175.328 0.043 0.000 1.078 516 H CA 2.366 58.456 56.048 0.070 0.000 1.323 516 H CB -0.246 29.596 29.762 0.134 0.000 1.381 516 H HN 0.081 nan 8.280 nan 0.000 0.498 517 M N -0.825 118.736 119.600 -0.066 0.000 2.080 517 M HA -0.214 4.266 4.480 0.000 0.000 0.260 517 M C 2.638 178.812 176.300 -0.210 0.000 1.068 517 M CA 1.850 57.029 55.300 -0.202 0.000 1.109 517 M CB -0.376 32.096 32.600 -0.214 0.000 1.342 517 M HN 0.279 nan 8.290 nan 0.000 0.405 518 S N 0.456 116.048 115.700 -0.181 0.000 2.370 518 S HA -0.166 4.304 4.470 0.000 0.000 0.226 518 S C 1.659 176.133 174.600 -0.210 0.000 1.033 518 S CA 1.478 59.539 58.200 -0.231 0.000 1.011 518 S CB -0.329 62.741 63.200 -0.216 0.000 0.852 518 S HN 0.434 nan 8.310 nan 0.000 0.457 519 N N 1.234 119.853 118.700 -0.136 0.000 2.025 519 N HA -0.077 4.663 4.740 0.000 0.000 0.194 519 N C 1.789 177.232 175.510 -0.111 0.000 1.044 519 N CA 1.166 54.164 53.050 -0.087 0.000 0.851 519 N CB -0.337 38.145 38.487 -0.008 0.000 1.036 519 N HN 0.411 nan 8.380 nan 0.000 0.422 520 K N 0.500 120.795 120.400 -0.175 0.000 2.009 520 K HA -0.069 4.251 4.320 0.000 0.000 0.210 520 K C 2.110 178.673 176.600 -0.062 0.000 1.049 520 K CA 1.173 57.380 56.287 -0.133 0.000 0.929 520 K CB -0.917 31.445 32.500 -0.229 0.000 0.714 520 K HN 0.249 nan 8.250 nan 0.000 0.440 521 G N 1.783 110.519 108.800 -0.106 0.000 2.491 521 G HA2 -0.334 3.626 3.960 0.000 0.000 0.218 521 G HA3 -0.334 3.626 3.960 0.000 0.000 0.218 521 G C 1.636 176.531 174.900 -0.008 0.000 1.180 521 G CA 1.430 46.485 45.100 -0.075 0.000 0.774 521 G HN 0.217 nan 8.290 nan 0.000 0.562 522 M N 0.343 119.889 119.600 -0.090 0.000 2.089 522 M HA -0.102 4.378 4.480 0.000 0.000 0.257 522 M C 2.392 178.734 176.300 0.069 0.000 1.071 522 M CA 1.641 56.911 55.300 -0.050 0.000 1.096 522 M CB -0.204 32.283 32.600 -0.188 0.000 1.330 522 M HN 0.167 nan 8.290 nan 0.000 0.403 523 E N -0.843 119.386 120.200 0.048 0.000 2.085 523 E HA -0.258 4.092 4.350 0.000 0.000 0.194 523 E C 2.077 178.772 176.600 0.158 0.000 0.994 523 E CA 1.442 57.889 56.400 0.080 0.000 0.801 523 E CB -0.869 28.859 29.700 0.046 0.000 0.743 523 E HN 0.685 nan 8.360 nan 0.000 0.453 524 H N 1.016 120.119 119.070 0.054 0.000 2.253 524 H HA -0.151 4.405 4.556 0.000 0.000 0.296 524 H C 2.295 177.681 175.328 0.095 0.000 1.074 524 H CA 1.653 57.739 56.048 0.064 0.000 1.263 524 H CB -0.468 29.320 29.762 0.043 0.000 1.363 524 H HN 0.107 nan 8.280 nan 0.000 0.489 525 L N 0.720 122.183 121.223 0.399 0.000 2.021 525 L HA -0.262 4.078 4.340 0.000 0.000 0.215 525 L C 2.575 179.570 176.870 0.208 0.000 1.074 525 L CA 2.192 57.221 54.840 0.314 0.000 0.760 525 L CB -1.425 40.804 42.059 0.283 0.000 0.889 525 L HN 0.385 nan 8.230 nan 0.000 0.433 526 Y N -0.524 119.823 120.300 0.079 0.000 2.403 526 Y HA -0.204 4.346 4.550 0.000 0.000 0.291 526 Y C 2.615 178.511 175.900 -0.005 0.000 1.143 526 Y CA 1.457 59.581 58.100 0.039 0.000 1.257 526 Y CB -0.160 38.318 38.460 0.030 0.000 0.984 526 Y HN 0.476 nan 8.280 nan 0.000 0.550 527 S N -1.187 114.574 115.700 0.100 0.000 2.439 527 S HA -0.080 4.390 4.470 0.000 0.000 0.224 527 S C 1.812 176.352 174.600 -0.100 0.000 1.029 527 S CA 0.668 58.861 58.200 -0.013 0.000 0.946 527 S CB -0.332 62.846 63.200 -0.037 0.000 0.797 527 S HN 0.363 nan 8.310 nan 0.000 0.504 528 M N 1.537 121.071 119.600 -0.109 0.000 2.319 528 M HA 0.116 4.596 4.480 0.000 0.000 0.265 528 M C 2.268 178.536 176.300 -0.052 0.000 1.068 528 M CA 1.149 56.399 55.300 -0.084 0.000 1.118 528 M CB -0.816 31.770 32.600 -0.022 0.000 1.395 528 M HN 0.472 nan 8.290 nan 0.000 0.435 529 K N -0.049 120.307 120.400 -0.073 0.000 2.076 529 K HA -0.064 4.256 4.320 0.000 0.000 0.204 529 K C 1.439 177.944 176.600 -0.159 0.000 1.051 529 K CA 0.929 57.154 56.287 -0.104 0.000 0.949 529 K CB 0.101 32.516 32.500 -0.142 0.000 0.726 529 K HN 0.267 nan 8.250 nan 0.000 0.443 530 C N 1.903 121.067 119.300 -0.226 0.000 2.511 530 C HA 0.132 4.592 4.460 0.000 0.000 0.300 530 C C 1.034 175.961 174.990 -0.106 0.000 1.393 530 C CA 0.387 59.289 59.018 -0.194 0.000 1.637 530 C CB -1.189 26.423 27.740 -0.213 0.000 1.637 530 C HN 0.339 nan 8.230 nan 0.000 0.595 531 K N 0.595 120.944 120.400 -0.085 0.000 2.483 531 K HA 0.103 4.423 4.320 0.000 0.000 0.206 531 K C -0.119 176.456 176.600 -0.040 0.000 1.086 531 K CA -0.132 56.122 56.287 -0.055 0.000 1.052 531 K CB 0.192 32.660 32.500 -0.053 0.000 0.904 531 K HN 0.357 nan 8.250 nan 0.000 0.557 532 N N 0.994 119.667 118.700 -0.045 0.000 2.688 532 N HA -0.155 4.585 4.740 0.000 0.000 0.258 532 N C 0.276 175.777 175.510 -0.014 0.000 1.016 532 N CA 0.776 53.808 53.050 -0.030 0.000 0.747 532 N CB -1.570 36.900 38.487 -0.028 0.000 0.895 532 N HN 0.037 nan 8.380 nan 0.000 0.543 533 V N -1.745 118.166 119.914 -0.004 0.000 3.350 533 V HA 0.055 4.175 4.120 0.000 0.000 0.246 533 V C 1.076 177.195 176.094 0.042 0.000 1.363 533 V CA 0.576 62.886 62.300 0.016 0.000 1.162 533 V CB 0.859 32.691 31.823 0.015 0.000 0.947 533 V HN 0.404 nan 8.190 nan 0.000 0.454 534 V N 1.172 121.113 119.914 0.046 0.000 2.470 534 V HA 0.470 4.590 4.120 0.000 0.000 0.276 534 V C -2.278 173.863 176.094 0.077 0.000 1.040 534 V CA -1.702 60.652 62.300 0.089 0.000 1.008 534 V CB 0.338 32.218 31.823 0.096 0.000 0.990 534 V HN 0.210 nan 8.190 nan 0.000 0.477 535 P HA 0.214 nan 4.420 nan 0.000 0.267 535 P C -0.595 176.661 177.300 -0.074 0.000 1.200 535 P CA -0.249 62.843 63.100 -0.013 0.000 0.772 535 P CB 0.293 32.004 31.700 0.018 0.000 0.855 536 L N 3.239 124.342 121.223 -0.200 0.000 2.415 536 L HA 0.116 4.457 4.340 0.000 0.000 0.269 536 L C -0.172 176.557 176.870 -0.236 0.000 1.244 536 L CA 0.557 55.309 54.840 -0.146 0.000 1.113 536 L CB -1.608 40.378 42.059 -0.121 0.000 1.352 536 L HN 0.320 nan 8.230 nan 0.000 0.433 537 Y N 1.013 121.320 120.300 0.012 0.000 2.518 537 Y HA 0.096 4.646 4.550 0.000 0.000 0.344 537 Y C 1.403 177.298 175.900 -0.009 0.000 0.982 537 Y CA -0.422 57.682 58.100 0.007 0.000 1.234 537 Y CB 0.725 39.195 38.460 0.017 0.000 1.114 537 Y HN 0.566 nan 8.280 nan 0.000 0.515 538 D N 2.040 122.510 120.400 0.116 0.000 2.633 538 D HA -0.344 4.296 4.640 0.000 0.000 0.206 538 D C 2.083 178.410 176.300 0.045 0.000 1.055 538 D CA 2.194 56.231 54.000 0.062 0.000 0.903 538 D CB -0.035 40.794 40.800 0.049 0.000 1.115 538 D HN 0.587 nan 8.370 nan 0.000 0.479 539 L N -0.369 120.877 121.223 0.039 0.000 1.978 539 L HA -0.231 4.109 4.340 0.000 0.000 0.218 539 L C 2.469 179.274 176.870 -0.110 0.000 1.075 539 L CA 1.101 55.920 54.840 -0.035 0.000 0.767 539 L CB -0.413 41.622 42.059 -0.040 0.000 0.890 539 L HN 0.222 nan 8.230 nan 0.000 0.434 540 L N -0.625 120.548 121.223 -0.083 0.000 2.013 540 L HA -0.288 4.052 4.340 0.000 0.000 0.212 540 L C 2.358 179.162 176.870 -0.110 0.000 1.073 540 L CA 1.694 56.434 54.840 -0.166 0.000 0.753 540 L CB -0.595 41.452 42.059 -0.020 0.000 0.890 540 L HN 0.164 nan 8.230 nan 0.000 0.432 541 L N -0.093 121.135 121.223 0.009 0.000 2.043 541 L HA -0.273 4.067 4.340 0.000 0.000 0.212 541 L C 2.597 179.479 176.870 0.019 0.000 1.075 541 L CA 2.169 57.032 54.840 0.039 0.000 0.752 541 L CB -1.391 40.698 42.059 0.049 0.000 0.891 541 L HN 0.589 nan 8.230 nan 0.000 0.432 542 E N -0.938 119.247 120.200 -0.025 0.000 2.085 542 E HA -0.243 4.107 4.350 0.000 0.000 0.194 542 E C 2.182 178.757 176.600 -0.042 0.000 0.994 542 E CA 1.223 57.611 56.400 -0.022 0.000 0.801 542 E CB 0.137 29.813 29.700 -0.040 0.000 0.743 542 E HN 0.301 nan 8.360 nan 0.000 0.453 543 M N 0.204 119.677 119.600 -0.211 0.000 2.200 543 M HA -0.072 4.408 4.480 0.000 0.000 0.265 543 M C 2.448 178.823 176.300 0.126 0.000 1.066 543 M CA 0.733 55.834 55.300 -0.332 0.000 1.127 543 M CB -0.849 30.915 32.600 -1.395 0.000 1.379 543 M HN 0.242 nan 8.290 nan 0.000 0.420 544 L N 0.919 122.230 121.223 0.148 0.000 2.093 544 L HA -0.138 4.202 4.340 0.000 0.000 0.208 544 L C 1.601 178.679 176.870 0.347 0.000 1.085 544 L CA 1.939 56.994 54.840 0.358 0.000 0.755 544 L CB -0.711 41.529 42.059 0.302 0.000 0.904 544 L HN 0.147 nan 8.230 nan 0.000 0.435 545 D N -0.445 120.102 120.400 0.245 0.000 2.178 545 D HA -0.092 4.548 4.640 0.000 0.000 0.202 545 D C 2.225 178.663 176.300 0.230 0.000 0.974 545 D CA 1.153 55.288 54.000 0.226 0.000 0.841 545 D CB -0.017 40.874 40.800 0.153 0.000 0.953 545 D HN 0.475 nan 8.370 nan 0.000 0.478 546 A N -0.366 122.601 122.820 0.246 0.000 2.024 546 A HA -0.210 4.110 4.320 0.000 0.000 0.220 546 A C 1.563 179.231 177.584 0.139 0.000 1.164 546 A CA 1.489 53.639 52.037 0.189 0.000 0.643 546 A CB -0.676 18.433 19.000 0.181 0.000 0.806 546 A HN 0.309 nan 8.150 nan 0.000 0.451 547 H N -1.360 117.824 119.070 0.190 0.000 2.482 547 H HA 0.151 4.707 4.556 0.000 0.000 0.286 547 H C 0.578 175.978 175.328 0.121 0.000 1.017 547 H CA 1.019 57.161 56.048 0.157 0.000 1.322 547 H CB 0.116 29.974 29.762 0.160 0.000 1.426 547 H HN 0.514 nan 8.280 nan 0.000 0.546 548 R N -0.162 120.482 120.500 0.240 0.000 3.651 548 R HA -0.139 4.201 4.340 0.000 0.000 0.292 548 R C -0.274 176.151 176.300 0.208 0.000 1.161 548 R CA 0.583 56.805 56.100 0.204 0.000 0.787 548 R CB -2.753 27.646 30.300 0.164 0.000 1.249 548 R HN 0.411 nan 8.270 nan 0.000 0.476 549 L N -1.644 119.633 121.223 0.090 0.000 2.454 549 L HA 0.674 5.014 4.340 0.000 0.000 0.256 549 L C 0.187 176.953 176.870 -0.174 0.000 1.136 549 L CA -0.463 54.375 54.840 -0.002 0.000 0.804 549 L CB 0.947 42.948 42.059 -0.098 0.000 1.181 549 L HN 0.026 nan 8.230 nan 0.000 0.469 550 H N 0.000 118.896 119.070 -0.291 0.000 2.539 550 H HA 0.000 4.556 4.556 0.000 0.000 0.296 550 H CA 0.000 55.909 56.048 -0.232 0.000 1.023 550 H CB 0.000 29.723 29.762 -0.065 0.000 1.292 550 H HN 0.000 nan 8.280 nan 0.000 0.496