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 1cz7_1_A DATA FIRST_RESID 320 DATA SEQUENCE ELETCKEQLF QSNMERKELH NTVMDLRGNI RVFCRIRPPL ESEENRMCCT DATA SEQUENCE WTYHDESTVE LQSIDAQAKS KMGQQIFSFD QVFHPLSSQS DIFEMVSPLI DATA SEQUENCE QSALDGYNIC IFAYGQTGSG KTYTMDGVPE SVGVIPRTVD LLFDSIRGYR DATA SEQUENCE NLGWEYEIKA TFLEIYNEVL YDLLSNEQKD MEIRMAKNNK NDIYVSNITE DATA SEQUENCE ETVLDPNHLR HLMHTAKMNR ATASTAGNER SSRSHAVTKL ELIGRHAEKQ DATA SEQUENCE EISVGSINLV DLAGSESPXX XXXXXXXXXI NRSLSELTNV ILALLQKQDH DATA SEQUENCE IPYRNSKLTH LLMPSLGGNS KTLMFINVSP FQDCFQESVK SLRFAASVNS DATA SEQUENCE CKM 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 320 E HA 0.000 nan 4.350 nan 0.000 0.291 320 E C 0.000 176.611 176.600 0.018 0.000 1.382 320 E CA 0.000 56.408 56.400 0.013 0.000 0.976 320 E CB 0.000 29.707 29.700 0.012 0.000 0.812 321 L N 2.096 123.330 121.223 0.018 0.000 2.456 321 L HA -0.004 4.336 4.340 0.000 0.000 0.224 321 L C 1.630 178.518 176.870 0.029 0.000 1.148 321 L CA 1.335 56.189 54.840 0.024 0.000 0.825 321 L CB 0.098 42.171 42.059 0.022 0.000 0.937 321 L HN -0.022 nan 8.230 nan 0.000 0.450 322 E N 0.029 120.243 120.200 0.023 0.000 2.153 322 E HA -0.161 4.189 4.350 0.000 0.000 0.194 322 E C 2.001 178.623 176.600 0.038 0.000 0.988 322 E CA 1.708 58.123 56.400 0.025 0.000 0.811 322 E CB -0.308 29.398 29.700 0.010 0.000 0.746 322 E HN 0.572 nan 8.360 nan 0.000 0.466 323 T N 0.381 114.956 114.554 0.035 0.000 2.962 323 T HA -0.119 4.231 4.350 0.000 0.000 0.270 323 T C 1.979 176.710 174.700 0.052 0.000 1.088 323 T CA 0.916 63.041 62.100 0.042 0.000 1.127 323 T CB -0.299 68.588 68.868 0.032 0.000 0.883 323 T HN 0.264 nan 8.240 nan 0.000 0.493 324 C N 1.443 120.774 119.300 0.051 0.000 2.631 324 C HA 0.143 4.603 4.460 0.000 0.000 0.283 324 C C 2.574 177.612 174.990 0.079 0.000 1.295 324 C CA 0.474 59.526 59.018 0.056 0.000 1.697 324 C CB -0.763 27.005 27.740 0.046 0.000 2.128 324 C HN 0.454 nan 8.230 nan 0.000 0.503 325 K N 0.324 120.774 120.400 0.083 0.000 2.103 325 K HA -0.205 4.115 4.320 0.000 0.000 0.207 325 K C 1.988 178.686 176.600 0.163 0.000 1.048 325 K CA 2.109 58.465 56.287 0.115 0.000 0.930 325 K CB -0.212 32.346 32.500 0.096 0.000 0.716 325 K HN 0.568 nan 8.250 nan 0.000 0.444 326 E N 0.963 121.240 120.200 0.128 0.000 2.072 326 E HA -0.147 4.203 4.350 0.000 0.000 0.190 326 E C 1.769 178.488 176.600 0.198 0.000 0.982 326 E CA 1.370 57.862 56.400 0.154 0.000 0.803 326 E CB 0.114 29.865 29.700 0.085 0.000 0.755 326 E HN 0.198 nan 8.360 nan 0.000 0.453 327 Q N -0.704 119.177 119.800 0.136 0.000 2.378 327 Q HA -0.009 4.331 4.340 0.000 0.000 0.205 327 Q C 1.616 177.687 176.000 0.118 0.000 0.954 327 Q CA 0.298 56.172 55.803 0.119 0.000 0.901 327 Q CB 0.090 28.874 28.738 0.078 0.000 0.981 327 Q HN 0.272 nan 8.270 nan 0.000 0.483 328 L N -0.153 121.148 121.223 0.131 0.000 2.156 328 L HA -0.078 4.262 4.340 0.000 0.000 0.208 328 L C 1.648 178.604 176.870 0.144 0.000 1.095 328 L CA 1.508 56.414 54.840 0.110 0.000 0.770 328 L CB -0.845 41.279 42.059 0.108 0.000 0.914 328 L HN 0.194 nan 8.230 nan 0.000 0.439 329 F N -0.145 119.865 119.950 0.099 0.000 2.325 329 F HA -0.169 4.358 4.527 0.000 0.000 0.299 329 F C 2.424 178.305 175.800 0.134 0.000 1.090 329 F CA 1.270 59.355 58.000 0.141 0.000 1.392 329 F CB 0.107 39.195 39.000 0.147 0.000 1.053 329 F HN 0.199 nan 8.300 nan 0.000 0.521 330 Q N -0.760 119.144 119.800 0.173 0.000 2.250 330 Q HA -0.032 4.308 4.340 0.000 0.000 0.200 330 Q C 2.428 178.441 176.000 0.022 0.000 0.941 330 Q CA 1.260 57.126 55.803 0.106 0.000 0.872 330 Q CB -0.151 28.677 28.738 0.150 0.000 0.965 330 Q HN 0.276 nan 8.270 nan 0.000 0.480 331 S N 0.024 115.735 115.700 0.018 0.000 2.406 331 S HA -0.126 4.344 4.470 0.000 0.000 0.228 331 S C 1.678 176.256 174.600 -0.036 0.000 1.020 331 S CA 1.347 59.546 58.200 -0.001 0.000 0.965 331 S CB -0.280 62.922 63.200 0.004 0.000 0.798 331 S HN 0.551 nan 8.310 nan 0.000 0.488 332 N N 1.019 119.675 118.700 -0.072 0.000 2.244 332 N HA -0.020 4.720 4.740 0.000 0.000 0.183 332 N C 1.794 177.231 175.510 -0.122 0.000 1.016 332 N CA 1.445 54.430 53.050 -0.108 0.000 0.866 332 N CB -0.356 38.054 38.487 -0.128 0.000 0.980 332 N HN 0.478 nan 8.380 nan 0.000 0.430 333 M N -0.023 119.484 119.600 -0.155 0.000 2.175 333 M HA -0.125 4.355 4.480 0.000 0.000 0.264 333 M C 2.029 178.309 176.300 -0.035 0.000 1.063 333 M CA 1.582 56.814 55.300 -0.113 0.000 1.119 333 M CB -0.105 32.437 32.600 -0.097 0.000 1.377 333 M HN 0.307 nan 8.290 nan 0.000 0.415 334 E N -0.017 120.172 120.200 -0.019 0.000 2.072 334 E HA -0.222 4.128 4.350 0.000 0.000 0.190 334 E C 2.190 178.791 176.600 0.002 0.000 0.982 334 E CA 0.759 57.161 56.400 0.003 0.000 0.803 334 E CB -0.206 29.500 29.700 0.009 0.000 0.755 334 E HN 0.401 nan 8.360 nan 0.000 0.453 335 R N 1.130 121.623 120.500 -0.012 0.000 2.127 335 R HA -0.181 4.159 4.340 0.000 0.000 0.238 335 R C 2.237 178.546 176.300 0.015 0.000 1.134 335 R CA 1.530 57.629 56.100 -0.002 0.000 0.975 335 R CB -0.153 30.132 30.300 -0.025 0.000 0.865 335 R HN 0.103 nan 8.270 nan 0.000 0.447 336 K N 0.619 121.013 120.400 -0.010 0.000 2.026 336 K HA -0.169 4.151 4.320 0.000 0.000 0.208 336 K C 1.762 178.386 176.600 0.041 0.000 1.048 336 K CA 1.910 58.191 56.287 -0.009 0.000 0.929 336 K CB 0.038 32.522 32.500 -0.026 0.000 0.713 336 K HN 0.323 nan 8.250 nan 0.000 0.439 337 E N 0.691 120.917 120.200 0.043 0.000 2.072 337 E HA -0.165 4.185 4.350 0.000 0.000 0.191 337 E C 2.193 178.820 176.600 0.045 0.000 0.985 337 E CA 0.950 57.381 56.400 0.052 0.000 0.801 337 E CB -0.131 29.595 29.700 0.043 0.000 0.750 337 E HN 0.230 nan 8.360 nan 0.000 0.452 338 L N 0.465 121.711 121.223 0.039 0.000 2.042 338 L HA -0.259 4.081 4.340 0.000 0.000 0.210 338 L C 2.667 179.555 176.870 0.029 0.000 1.076 338 L CA 1.770 56.624 54.840 0.023 0.000 0.749 338 L CB -0.502 41.565 42.059 0.013 0.000 0.893 338 L HN 0.266 nan 8.230 nan 0.000 0.432 339 H N -0.394 118.644 119.070 -0.054 0.000 2.321 339 H HA -0.196 4.360 4.556 0.000 0.000 0.300 339 H C 2.191 177.450 175.328 -0.115 0.000 1.087 339 H CA 1.955 57.956 56.048 -0.079 0.000 1.319 339 H CB 0.209 29.922 29.762 -0.081 0.000 1.379 339 H HN 0.216 nan 8.280 nan 0.000 0.501 340 N N -0.868 117.888 118.700 0.094 0.000 2.223 340 N HA -0.121 4.620 4.740 0.000 0.000 0.185 340 N C 1.633 177.115 175.510 -0.046 0.000 1.016 340 N CA 1.707 54.721 53.050 -0.060 0.000 0.863 340 N CB -0.075 38.341 38.487 -0.119 0.000 0.983 340 N HN 0.300 nan 8.380 nan 0.000 0.429 341 T N -0.780 113.765 114.554 -0.015 0.000 2.777 341 T HA -0.067 4.283 4.350 0.000 0.000 0.266 341 T C 1.939 176.609 174.700 -0.049 0.000 1.040 341 T CA 1.041 63.127 62.100 -0.023 0.000 1.141 341 T CB -0.364 68.497 68.868 -0.012 0.000 0.868 341 T HN -0.008 nan 8.240 nan 0.000 0.444 342 V N 1.901 121.770 119.914 -0.076 0.000 2.255 342 V HA -0.206 3.914 4.120 0.000 0.000 0.247 342 V C 2.648 178.676 176.094 -0.110 0.000 1.051 342 V CA 1.468 63.703 62.300 -0.109 0.000 1.018 342 V CB -0.560 31.154 31.823 -0.181 0.000 0.641 342 V HN 0.421 nan 8.190 nan 0.000 0.445 343 M N -0.545 118.979 119.600 -0.126 0.000 2.089 343 M HA -0.241 4.239 4.480 0.000 0.000 0.257 343 M C 2.131 178.383 176.300 -0.080 0.000 1.071 343 M CA 1.945 57.182 55.300 -0.105 0.000 1.096 343 M CB -1.493 31.052 32.600 -0.091 0.000 1.330 343 M HN 0.440 nan 8.290 nan 0.000 0.403 344 D N 0.226 120.583 120.400 -0.071 0.000 2.097 344 D HA -0.120 4.520 4.640 0.000 0.000 0.195 344 D C 2.223 178.498 176.300 -0.042 0.000 0.989 344 D CA 1.139 55.110 54.000 -0.049 0.000 0.827 344 D CB 0.070 40.849 40.800 -0.034 0.000 0.966 344 D HN 0.324 nan 8.370 nan 0.000 0.456 345 L N 0.421 121.618 121.223 -0.042 0.000 2.017 345 L HA -0.130 4.210 4.340 0.000 0.000 0.208 345 L C 2.785 179.632 176.870 -0.038 0.000 1.073 345 L CA 0.801 55.620 54.840 -0.037 0.000 0.745 345 L CB -0.496 41.541 42.059 -0.036 0.000 0.894 345 L HN -0.044 nan 8.230 nan 0.000 0.432 346 R N -0.151 120.322 120.500 -0.046 0.000 2.105 346 R HA -0.103 4.237 4.340 0.000 0.000 0.239 346 R C 1.419 177.697 176.300 -0.037 0.000 1.135 346 R CA 1.441 57.518 56.100 -0.038 0.000 0.967 346 R CB -0.313 29.960 30.300 -0.045 0.000 0.861 346 R HN 0.601 nan 8.270 nan 0.000 0.442 347 G N -2.277 106.495 108.800 -0.047 0.000 2.467 347 G HA2 -0.149 3.811 3.960 0.000 0.000 0.103 347 G HA3 -0.149 3.811 3.960 0.000 0.000 0.103 347 G C 0.167 175.033 174.900 -0.057 0.000 1.456 347 G CA 0.249 45.316 45.100 -0.055 0.000 1.071 347 G HN 0.152 nan 8.290 nan 0.000 0.307 348 N N -1.239 117.423 118.700 -0.064 0.000 2.993 348 N HA -0.130 4.610 4.740 0.000 0.000 0.171 348 N C -0.042 175.437 175.510 -0.051 0.000 1.446 348 N CA 1.514 54.534 53.050 -0.050 0.000 1.542 348 N CB -0.873 37.596 38.487 -0.031 0.000 1.042 348 N HN 0.546 nan 8.380 nan 0.000 0.638 349 I N 1.628 122.153 120.570 -0.075 0.000 2.714 349 I HA 0.269 4.440 4.170 0.000 0.000 0.276 349 I C -0.431 175.586 176.117 -0.166 0.000 1.196 349 I CA -0.382 60.861 61.300 -0.094 0.000 1.068 349 I CB 1.085 39.044 38.000 -0.068 0.000 1.291 349 I HN -0.008 nan 8.210 nan 0.000 0.530 350 R N 2.695 123.037 120.500 -0.264 0.000 2.486 350 R HA 0.724 5.064 4.340 0.000 0.000 0.286 350 R C -0.791 175.157 176.300 -0.587 0.000 0.999 350 R CA -0.448 55.398 56.100 -0.423 0.000 0.993 350 R CB 2.302 32.276 30.300 -0.543 0.000 1.084 350 R HN 0.181 nan 8.270 nan 0.000 0.487 351 V N 3.782 123.401 119.914 -0.492 0.000 2.604 351 V HA 0.515 4.635 4.120 0.000 0.000 0.305 351 V C -0.721 175.260 176.094 -0.189 0.000 1.043 351 V CA -0.563 61.527 62.300 -0.349 0.000 0.888 351 V CB 1.404 33.179 31.823 -0.080 0.000 0.995 351 V HN 0.583 nan 8.190 nan 0.000 0.429 352 F N 2.224 122.115 119.950 -0.098 0.000 2.618 352 F HA 0.714 5.241 4.527 0.000 0.000 0.332 352 F C 0.064 175.732 175.800 -0.221 0.000 1.061 352 F CA -0.899 57.028 58.000 -0.122 0.000 0.974 352 F CB 1.974 40.846 39.000 -0.215 0.000 1.310 352 F HN 0.530 nan 8.300 nan 0.000 0.491 353 C N 1.989 121.215 119.300 -0.124 0.000 2.547 353 C HA 0.696 5.157 4.460 0.000 0.000 0.313 353 C C -0.917 174.074 174.990 0.001 0.000 1.191 353 C CA -0.546 58.248 59.018 -0.373 0.000 1.474 353 C CB 1.440 28.464 27.740 -1.194 0.000 2.081 353 C HN 0.935 nan 8.230 nan 0.000 0.476 354 R N 5.369 125.872 120.500 0.006 0.000 2.502 354 R HA 0.714 5.055 4.340 0.000 0.000 0.300 354 R C -1.618 174.610 176.300 -0.120 0.000 0.984 354 R CA -0.508 55.597 56.100 0.009 0.000 0.882 354 R CB 1.043 31.351 30.300 0.013 0.000 1.180 354 R HN 0.834 nan 8.270 nan 0.000 0.444 355 I N 5.053 125.511 120.570 -0.187 0.000 2.377 355 I HA 0.398 4.568 4.170 0.000 0.000 0.293 355 I C -0.053 175.921 176.117 -0.239 0.000 0.987 355 I CA -0.981 60.134 61.300 -0.309 0.000 1.185 355 I CB 1.730 39.435 38.000 -0.492 0.000 1.341 355 I HN 0.562 nan 8.210 nan 0.000 0.455 356 R N 7.107 127.449 120.500 -0.263 0.000 2.393 356 R HA 0.572 4.912 4.340 0.000 0.000 0.310 356 R C -2.815 173.347 176.300 -0.230 0.000 0.968 356 R CA -1.905 54.057 56.100 -0.230 0.000 0.867 356 R CB 0.801 30.961 30.300 -0.233 0.000 1.124 356 R HN 0.216 nan 8.270 nan 0.000 0.450 357 P HA 0.094 nan 4.420 nan 0.000 0.268 357 P C -2.388 174.882 177.300 -0.050 0.000 1.204 357 P CA -1.065 61.988 63.100 -0.079 0.000 0.768 357 P CB 0.223 31.896 31.700 -0.045 0.000 0.842 358 P HA 0.210 nan 4.420 nan 0.000 0.272 358 P C -0.157 177.270 177.300 0.213 0.000 1.230 358 P CA 0.032 63.334 63.100 0.337 0.000 0.788 358 P CB 0.445 32.500 31.700 0.592 0.000 0.949 359 L N 1.123 122.480 121.223 0.223 0.000 2.365 359 L HA 0.278 4.618 4.340 0.000 0.000 0.267 359 L C 1.595 178.503 176.870 0.063 0.000 1.033 359 L CA -0.578 54.322 54.840 0.098 0.000 0.802 359 L CB 0.501 42.603 42.059 0.072 0.000 1.267 359 L HN 0.263 nan 8.230 nan 0.000 0.457 360 E N -0.113 120.109 120.200 0.037 0.000 2.273 360 E HA -0.150 4.201 4.350 0.000 0.000 0.198 360 E C 1.275 177.880 176.600 0.008 0.000 1.002 360 E CA 1.341 57.754 56.400 0.021 0.000 0.828 360 E CB -0.089 29.621 29.700 0.016 0.000 0.747 360 E HN 0.575 nan 8.360 nan 0.000 0.491 361 S N -0.309 115.395 115.700 0.008 0.000 2.622 361 S HA 0.206 4.676 4.470 0.000 0.000 0.236 361 S C 0.450 175.024 174.600 -0.044 0.000 0.956 361 S CA -0.230 57.964 58.200 -0.010 0.000 0.971 361 S CB 0.074 63.273 63.200 -0.000 0.000 0.782 361 S HN 0.200 nan 8.310 nan 0.000 0.468 362 E N 0.391 120.556 120.200 -0.058 0.000 2.794 362 E HA 0.102 4.453 4.350 0.000 0.000 0.203 362 E C 0.484 176.991 176.600 -0.156 0.000 0.953 362 E CA -0.114 56.177 56.400 -0.182 0.000 1.284 362 E CB 0.233 29.776 29.700 -0.262 0.000 1.077 362 E HN 0.379 nan 8.360 nan 0.000 0.508 363 E N 1.039 121.206 120.200 -0.056 0.000 2.331 363 E HA -0.112 4.238 4.350 0.000 0.000 0.199 363 E C 0.477 177.054 176.600 -0.038 0.000 1.008 363 E CA 0.810 57.198 56.400 -0.020 0.000 0.843 363 E CB -0.157 29.543 29.700 -0.001 0.000 0.761 363 E HN 0.322 nan 8.360 nan 0.000 0.507 364 N N 0.768 119.424 118.700 -0.073 0.000 2.389 364 N HA 0.102 4.842 4.740 0.000 0.000 0.260 364 N C -0.149 175.296 175.510 -0.108 0.000 1.191 364 N CA -0.265 52.745 53.050 -0.066 0.000 0.885 364 N CB 0.588 39.044 38.487 -0.052 0.000 1.162 364 N HN -0.142 nan 8.380 nan 0.000 0.512 365 R N 1.103 121.495 120.500 -0.179 0.000 2.474 365 R HA 0.353 4.694 4.340 0.000 0.000 0.295 365 R C -0.447 175.774 176.300 -0.131 0.000 0.980 365 R CA -0.375 55.553 56.100 -0.286 0.000 0.934 365 R CB 0.626 30.466 30.300 -0.766 0.000 1.101 365 R HN -0.062 nan 8.270 nan 0.000 0.469 366 M N 3.309 122.879 119.600 -0.050 0.000 2.162 366 M HA 0.202 4.682 4.480 0.000 0.000 0.356 366 M C -0.037 176.390 176.300 0.211 0.000 1.303 366 M CA -0.259 55.077 55.300 0.060 0.000 1.116 366 M CB 0.582 33.201 32.600 0.031 0.000 1.632 366 M HN 0.704 nan 8.290 nan 0.000 0.469 367 C N 2.070 121.513 119.300 0.238 0.000 2.097 367 C HA 0.649 5.109 4.460 0.000 0.000 0.316 367 C C 0.879 175.961 174.990 0.152 0.000 2.863 367 C CA -0.282 58.932 59.018 0.326 0.000 1.809 367 C CB 1.504 29.433 27.740 0.315 0.000 2.092 367 C HN 0.938 nan 8.230 nan 0.000 0.382 368 C N -0.637 118.681 119.300 0.031 0.000 3.307 368 C HA 0.649 5.109 4.460 0.000 0.000 0.350 368 C C -0.568 174.177 174.990 -0.409 0.000 1.549 368 C CA -0.342 58.529 59.018 -0.246 0.000 1.396 368 C CB 1.609 29.098 27.740 -0.418 0.000 1.970 368 C HN 0.811 nan 8.230 nan 0.000 0.441 369 T N 1.161 115.422 114.554 -0.489 0.000 2.770 369 T HA 0.315 4.665 4.350 0.000 0.000 0.297 369 T C -1.108 173.296 174.700 -0.493 0.000 0.997 369 T CA 0.100 61.984 62.100 -0.359 0.000 0.949 369 T CB 0.086 68.836 68.868 -0.197 0.000 0.941 369 T HN 0.552 nan 8.240 nan 0.000 0.457 370 W N 3.006 124.270 121.300 -0.060 0.000 2.357 370 W HA 0.373 5.034 4.660 0.000 0.000 0.317 370 W C 0.203 176.494 176.519 -0.381 0.000 1.101 370 W CA -0.790 56.489 57.345 -0.109 0.000 1.380 370 W CB 0.409 29.843 29.460 -0.043 0.000 1.266 370 W HN 0.429 nan 8.180 nan 0.000 0.419 371 T N 3.025 117.523 114.554 -0.093 0.000 2.749 371 T HA 0.265 4.615 4.350 0.000 0.000 0.287 371 T C -0.621 173.975 174.700 -0.172 0.000 0.970 371 T CA -0.482 61.454 62.100 -0.274 0.000 0.980 371 T CB 0.433 69.119 68.868 -0.304 0.000 0.924 371 T HN 0.235 nan 8.240 nan 0.000 0.456 372 Y N 3.035 123.253 120.300 -0.135 0.000 2.907 372 Y HA 0.164 4.714 4.550 0.000 0.000 0.332 372 Y C 0.845 176.710 175.900 -0.059 0.000 1.211 372 Y CA -1.305 56.758 58.100 -0.061 0.000 1.387 372 Y CB -0.019 38.452 38.460 0.019 0.000 1.396 372 Y HN 0.624 nan 8.280 nan 0.000 0.519 373 H N 2.714 121.927 119.070 0.238 0.000 3.289 373 H HA 0.033 4.589 4.556 0.000 0.000 0.248 373 H C 0.166 175.571 175.328 0.129 0.000 1.175 373 H CA 0.231 56.364 56.048 0.142 0.000 1.496 373 H CB -0.357 29.467 29.762 0.103 0.000 1.571 373 H HN 0.755 nan 8.280 nan 0.000 0.495 374 D N 1.824 122.346 120.400 0.203 0.000 10.770 374 D HA -0.191 4.450 4.640 0.000 0.000 0.340 374 D C 0.892 177.255 176.300 0.106 0.000 3.132 374 D CA 0.715 54.794 54.000 0.132 0.000 2.696 374 D CB 0.056 40.926 40.800 0.116 0.000 1.209 374 D HN 0.713 nan 8.370 nan 0.000 0.941 375 E N 0.957 121.189 120.200 0.054 0.000 2.526 375 E HA -0.089 4.261 4.350 0.000 0.000 0.206 375 E C 0.747 177.328 176.600 -0.032 0.000 1.139 375 E CA 0.976 57.376 56.400 -0.000 0.000 0.913 375 E CB -0.365 29.320 29.700 -0.026 0.000 0.868 375 E HN 0.515 nan 8.360 nan 0.000 0.564 376 S N -1.309 114.416 115.700 0.042 0.000 2.904 376 S HA 0.121 4.591 4.470 0.000 0.000 0.260 376 S C -0.029 174.692 174.600 0.202 0.000 1.000 376 S CA -0.555 57.697 58.200 0.086 0.000 1.274 376 S CB 0.790 64.034 63.200 0.073 0.000 1.196 376 S HN 0.074 nan 8.310 nan 0.000 0.678 377 T N 1.906 116.583 114.554 0.205 0.000 2.907 377 T HA 0.784 5.134 4.350 0.000 0.000 0.292 377 T C -1.351 173.550 174.700 0.335 0.000 1.043 377 T CA -0.497 61.772 62.100 0.281 0.000 1.003 377 T CB 1.856 70.872 68.868 0.246 0.000 1.084 377 T HN 0.849 nan 8.240 nan 0.000 0.483 378 V N 1.410 121.582 119.914 0.430 0.000 2.852 378 V HA 0.688 4.808 4.120 0.000 0.000 0.300 378 V C -1.649 174.739 176.094 0.490 0.000 1.205 378 V CA -0.649 61.932 62.300 0.468 0.000 0.940 378 V CB 1.983 34.122 31.823 0.526 0.000 1.047 378 V HN 0.984 nan 8.190 nan 0.000 0.429 379 E N 5.493 125.896 120.200 0.338 0.000 2.212 379 E HA 0.733 5.083 4.350 0.000 0.000 0.268 379 E C -1.445 175.287 176.600 0.219 0.000 0.902 379 E CA -0.952 55.610 56.400 0.271 0.000 0.779 379 E CB 2.074 31.921 29.700 0.245 0.000 1.172 379 E HN 0.963 nan 8.360 nan 0.000 0.409 380 L N 1.454 122.781 121.223 0.174 0.000 2.386 380 L HA 0.614 4.954 4.340 0.000 0.000 0.271 380 L C -1.466 175.411 176.870 0.011 0.000 0.993 380 L CA -0.631 54.143 54.840 -0.110 0.000 0.819 380 L CB 1.907 43.829 42.059 -0.229 0.000 1.294 380 L HN 0.527 nan 8.230 nan 0.000 0.414 381 Q N 2.150 121.881 119.800 -0.115 0.000 2.347 381 Q HA 0.366 4.706 4.340 0.000 0.000 0.271 381 Q C -0.841 175.036 176.000 -0.206 0.000 1.064 381 Q CA -0.695 55.081 55.803 -0.046 0.000 0.800 381 Q CB 2.406 31.098 28.738 -0.076 0.000 1.304 381 Q HN 0.766 nan 8.270 nan 0.000 0.438 382 S N 2.262 117.706 115.700 -0.427 0.000 2.481 382 S HA 0.109 4.580 4.470 0.000 0.000 0.282 382 S C 1.043 175.423 174.600 -0.367 0.000 1.243 382 S CA -0.188 57.561 58.200 -0.752 0.000 1.078 382 S CB 0.044 62.615 63.200 -1.048 0.000 0.916 382 S HN 0.694 nan 8.310 nan 0.000 0.495 383 I N 2.979 123.385 120.570 -0.273 0.000 2.908 383 I HA -0.137 4.034 4.170 0.000 0.000 0.271 383 I C 0.847 176.879 176.117 -0.141 0.000 1.275 383 I CA 0.659 61.862 61.300 -0.162 0.000 1.446 383 I CB -0.177 37.761 38.000 -0.105 0.000 1.092 383 I HN 0.602 nan 8.210 nan 0.000 0.482 384 D N 0.841 121.132 120.400 -0.182 0.000 2.338 384 D HA 0.155 4.795 4.640 0.000 0.000 0.255 384 D C 1.052 177.284 176.300 -0.114 0.000 1.237 384 D CA 0.188 54.108 54.000 -0.134 0.000 0.883 384 D CB 1.337 42.048 40.800 -0.150 0.000 1.087 384 D HN 0.178 nan 8.370 nan 0.000 0.485 385 A N 3.830 126.603 122.820 -0.079 0.000 2.121 385 A HA -0.171 4.149 4.320 0.000 0.000 0.218 385 A C 1.841 179.395 177.584 -0.051 0.000 1.154 385 A CA 1.215 53.215 52.037 -0.061 0.000 0.679 385 A CB -0.270 18.702 19.000 -0.046 0.000 0.795 385 A HN 0.592 nan 8.150 nan 0.000 0.458 386 Q N -0.143 119.627 119.800 -0.050 0.000 2.013 386 Q HA 0.188 4.529 4.340 0.000 0.000 0.195 386 Q C 2.096 178.075 176.000 -0.036 0.000 0.974 386 Q CA 1.958 57.739 55.803 -0.037 0.000 0.826 386 Q CB -0.689 28.030 28.738 -0.031 0.000 0.895 386 Q HN 0.433 nan 8.270 nan 0.000 0.448 387 A N 0.628 123.419 122.820 -0.048 0.000 2.024 387 A HA -0.208 4.112 4.320 0.000 0.000 0.220 387 A C 1.978 179.539 177.584 -0.038 0.000 1.164 387 A CA 1.897 53.910 52.037 -0.039 0.000 0.643 387 A CB -0.683 18.283 19.000 -0.057 0.000 0.806 387 A HN 0.399 nan 8.150 nan 0.000 0.451 388 K N 1.092 121.455 120.400 -0.061 0.000 2.228 388 K HA -0.198 4.122 4.320 0.000 0.000 0.205 388 K C 2.008 178.596 176.600 -0.020 0.000 1.045 388 K CA 2.140 58.396 56.287 -0.051 0.000 0.931 388 K CB -0.341 32.121 32.500 -0.062 0.000 0.727 388 K HN 0.626 nan 8.250 nan 0.000 0.458 389 S N -0.084 115.606 115.700 -0.016 0.000 2.362 389 S HA -0.061 4.409 4.470 0.000 0.000 0.221 389 S C 1.721 176.323 174.600 0.003 0.000 1.032 389 S CA 0.841 59.037 58.200 -0.007 0.000 0.973 389 S CB -0.231 62.964 63.200 -0.008 0.000 0.849 389 S HN 0.303 nan 8.310 nan 0.000 0.465 390 K N 1.494 121.900 120.400 0.009 0.000 2.366 390 K HA 0.173 4.493 4.320 0.000 0.000 0.198 390 K C 2.177 178.796 176.600 0.033 0.000 1.044 390 K CA 0.972 57.270 56.287 0.019 0.000 0.973 390 K CB -0.333 32.179 32.500 0.020 0.000 0.767 390 K HN 0.655 nan 8.250 nan 0.000 0.475 391 M N -1.500 118.125 119.600 0.042 0.000 2.419 391 M HA 0.174 4.654 4.480 0.000 0.000 0.264 391 M C 1.265 177.599 176.300 0.056 0.000 1.082 391 M CA 1.127 56.471 55.300 0.072 0.000 1.119 391 M CB -0.321 32.349 32.600 0.117 0.000 1.398 391 M HN 0.105 nan 8.290 nan 0.000 0.453 392 G N 1.333 110.151 108.800 0.031 0.000 2.543 392 G HA2 -0.270 3.690 3.960 0.000 0.000 0.286 392 G HA3 -0.270 3.690 3.960 0.000 0.000 0.286 392 G C -0.568 174.339 174.900 0.012 0.000 1.153 392 G CA 0.333 45.441 45.100 0.015 0.000 0.968 392 G HN 0.610 nan 8.290 nan 0.000 0.544 393 Q N 0.152 119.949 119.800 -0.006 0.000 2.348 393 Q HA 0.663 5.004 4.340 0.000 0.000 0.271 393 Q C -0.748 175.215 176.000 -0.063 0.000 1.067 393 Q CA -0.678 55.108 55.803 -0.029 0.000 0.839 393 Q CB 1.898 30.601 28.738 -0.059 0.000 1.354 393 Q HN 0.444 nan 8.270 nan 0.000 0.447 394 Q N 1.946 121.692 119.800 -0.090 0.000 3.300 394 Q HA 0.396 4.736 4.340 0.000 0.000 0.271 394 Q C -1.271 174.481 176.000 -0.413 0.000 0.926 394 Q CA -0.017 55.669 55.803 -0.193 0.000 0.788 394 Q CB 1.131 29.933 28.738 0.107 0.000 1.385 394 Q HN 0.629 nan 8.270 nan 0.000 0.424 395 I N 0.966 121.120 120.570 -0.695 0.000 2.406 395 I HA 0.620 4.790 4.170 0.000 0.000 0.290 395 I C -1.632 174.038 176.117 -0.745 0.000 0.999 395 I CA -0.941 60.075 61.300 -0.472 0.000 1.124 395 I CB 0.907 38.827 38.000 -0.133 0.000 1.289 395 I HN 0.094 nan 8.210 nan 0.000 0.441 396 F N 4.794 124.807 119.950 0.104 0.000 2.578 396 F HA 0.556 5.083 4.527 0.000 0.000 0.311 396 F C -0.035 175.688 175.800 -0.129 0.000 1.094 396 F CA -0.691 57.269 58.000 -0.067 0.000 0.923 396 F CB 2.067 41.006 39.000 -0.101 0.000 1.230 396 F HN 0.381 nan 8.300 nan 0.000 0.450 397 S N 0.880 116.473 115.700 -0.179 0.000 2.648 397 S HA 0.923 5.394 4.470 0.000 0.000 0.305 397 S C -1.244 173.000 174.600 -0.592 0.000 1.094 397 S CA -0.624 57.481 58.200 -0.159 0.000 0.983 397 S CB 2.037 65.209 63.200 -0.045 0.000 1.101 397 S HN 0.439 nan 8.310 nan 0.000 0.514 398 F N -0.768 119.223 119.950 0.069 0.000 2.789 398 F HA 0.386 4.914 4.527 0.000 0.000 0.319 398 F C 0.223 176.068 175.800 0.076 0.000 1.168 398 F CA -1.245 56.791 58.000 0.060 0.000 0.934 398 F CB 0.626 39.688 39.000 0.104 0.000 1.375 398 F HN 0.497 nan 8.300 nan 0.000 0.480 399 D N -0.413 120.203 120.400 0.359 0.000 2.378 399 D HA 0.104 4.745 4.640 0.000 0.000 0.227 399 D C -0.179 176.287 176.300 0.276 0.000 1.012 399 D CA 0.974 55.154 54.000 0.300 0.000 0.905 399 D CB 0.303 41.295 40.800 0.322 0.000 0.895 399 D HN 0.383 nan 8.370 nan 0.000 0.532 400 Q N -1.033 118.914 119.800 0.245 0.000 2.939 400 Q HA 0.263 4.603 4.340 0.000 0.000 0.274 400 Q C -2.416 173.422 176.000 -0.269 0.000 0.941 400 Q CA -0.560 55.148 55.803 -0.158 0.000 0.824 400 Q CB 0.849 29.259 28.738 -0.548 0.000 1.779 400 Q HN -0.093 nan 8.270 nan 0.000 0.470 401 V N 2.276 121.869 119.914 -0.536 0.000 2.760 401 V HA 0.697 4.817 4.120 0.000 0.000 0.309 401 V C -1.098 174.481 176.094 -0.859 0.000 1.077 401 V CA -0.585 61.395 62.300 -0.534 0.000 0.910 401 V CB 1.669 33.317 31.823 -0.292 0.000 1.008 401 V HN 0.676 nan 8.190 nan 0.000 0.424 402 F N 3.021 122.732 119.950 -0.400 0.000 2.458 402 F HA 0.706 5.233 4.527 0.000 0.000 0.336 402 F C 0.368 175.872 175.800 -0.494 0.000 1.114 402 F CA -0.490 57.202 58.000 -0.513 0.000 0.987 402 F CB 1.401 40.213 39.000 -0.314 0.000 1.130 402 F HN 0.731 nan 8.300 nan 0.000 0.458 403 H N 0.466 119.465 119.070 -0.117 0.000 2.616 403 H HA 0.444 5.000 4.556 0.000 0.000 0.353 403 H C -2.460 172.821 175.328 -0.079 0.000 1.170 403 H CA -3.054 52.888 56.048 -0.176 0.000 1.212 403 H CB 0.191 29.803 29.762 -0.250 0.000 1.653 403 H HN 0.226 nan 8.280 nan 0.000 0.537 404 P HA -0.212 nan 4.420 nan 0.000 0.221 404 P C 0.230 177.569 177.300 0.064 0.000 1.142 404 P CA 1.249 64.360 63.100 0.019 0.000 0.804 404 P CB 0.119 31.817 31.700 -0.003 0.000 0.756 405 L N -2.672 118.652 121.223 0.169 0.000 2.728 405 L HA 0.169 4.509 4.340 0.000 0.000 0.238 405 L C 0.539 177.486 176.870 0.128 0.000 1.143 405 L CA 0.363 55.289 54.840 0.142 0.000 0.937 405 L CB -0.794 41.359 42.059 0.157 0.000 1.225 405 L HN -0.280 nan 8.230 nan 0.000 0.507 406 S N 0.440 116.192 115.700 0.086 0.000 2.448 406 S HA 0.310 4.781 4.470 0.000 0.000 0.279 406 S C 0.814 175.426 174.600 0.020 0.000 1.195 406 S CA -0.380 57.847 58.200 0.044 0.000 1.051 406 S CB 0.723 63.942 63.200 0.032 0.000 0.948 406 S HN 0.435 nan 8.310 nan 0.000 0.493 407 S N 3.872 119.589 115.700 0.028 0.000 2.608 407 S HA 0.169 4.639 4.470 0.000 0.000 0.261 407 S C 1.129 175.713 174.600 -0.026 0.000 1.314 407 S CA -0.523 57.687 58.200 0.016 0.000 0.992 407 S CB 0.433 63.648 63.200 0.025 0.000 0.935 407 S HN 0.603 nan 8.310 nan 0.000 0.564 408 Q N 0.930 120.715 119.800 -0.025 0.000 2.079 408 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 408 Q C 2.439 178.406 176.000 -0.055 0.000 0.974 408 Q CA 1.795 57.549 55.803 -0.082 0.000 0.840 408 Q CB -1.159 27.508 28.738 -0.117 0.000 0.898 408 Q HN 0.844 nan 8.270 nan 0.000 0.430 409 S N 0.676 116.367 115.700 -0.014 0.000 2.440 409 S HA -0.148 4.322 4.470 0.000 0.000 0.238 409 S C 1.198 175.843 174.600 0.074 0.000 1.010 409 S CA 1.115 59.344 58.200 0.049 0.000 0.972 409 S CB 0.007 63.231 63.200 0.040 0.000 0.774 409 S HN 0.243 nan 8.310 nan 0.000 0.501 410 D N 1.289 121.704 120.400 0.025 0.000 2.077 410 D HA -0.051 4.589 4.640 0.000 0.000 0.197 410 D C 1.878 178.167 176.300 -0.019 0.000 0.983 410 D CA 1.256 55.285 54.000 0.050 0.000 0.841 410 D CB -0.603 40.249 40.800 0.087 0.000 0.992 410 D HN 0.381 nan 8.370 nan 0.000 0.450 411 I N 0.718 121.127 120.570 -0.268 0.000 2.300 411 I HA -0.270 3.901 4.170 0.000 0.000 0.252 411 I C 2.131 178.240 176.117 -0.014 0.000 1.119 411 I CA 0.745 61.806 61.300 -0.398 0.000 1.384 411 I CB -0.375 37.303 38.000 -0.536 0.000 1.062 411 I HN -0.052 nan 8.210 nan 0.000 0.426 412 F N 1.332 121.215 119.950 -0.111 0.000 2.365 412 F HA -0.118 4.409 4.527 0.000 0.000 0.300 412 F C 2.292 178.099 175.800 0.012 0.000 1.090 412 F CA 1.212 59.188 58.000 -0.039 0.000 1.408 412 F CB -0.367 38.605 39.000 -0.046 0.000 1.060 412 F HN 0.187 nan 8.300 nan 0.000 0.534 413 E N -0.792 119.407 120.200 -0.002 0.000 2.072 413 E HA -0.256 4.094 4.350 0.000 0.000 0.191 413 E C 1.980 178.530 176.600 -0.083 0.000 0.985 413 E CA 1.314 57.673 56.400 -0.067 0.000 0.801 413 E CB -0.298 29.409 29.700 0.011 0.000 0.750 413 E HN 0.266 nan 8.360 nan 0.000 0.452 414 M N 0.135 119.740 119.600 0.009 0.000 2.629 414 M HA -0.090 4.391 4.480 0.000 0.000 0.257 414 M C 1.479 177.828 176.300 0.082 0.000 1.071 414 M CA 0.892 56.245 55.300 0.088 0.000 1.077 414 M CB 0.436 33.126 32.600 0.151 0.000 1.423 414 M HN -0.053 nan 8.290 nan 0.000 0.508 415 V N -2.391 117.469 119.914 -0.089 0.000 3.219 415 V HA -0.016 4.104 4.120 0.000 0.000 0.240 415 V C 2.037 177.929 176.094 -0.337 0.000 1.222 415 V CA 0.941 63.160 62.300 -0.135 0.000 1.181 415 V CB -0.195 31.608 31.823 -0.034 0.000 0.941 415 V HN 0.540 nan 8.190 nan 0.000 0.471 416 S N 1.753 117.040 115.700 -0.688 0.000 2.400 416 S HA -0.208 4.262 4.470 0.000 0.000 0.234 416 S C -0.116 174.365 174.600 -0.199 0.000 1.049 416 S CA 2.139 60.007 58.200 -0.554 0.000 1.039 416 S CB -1.819 61.070 63.200 -0.519 0.000 0.856 416 S HN 0.481 nan 8.310 nan 0.000 0.465 417 P HA -0.031 nan 4.420 nan 0.000 0.213 417 P C 1.744 179.082 177.300 0.064 0.000 1.170 417 P CA 1.025 64.152 63.100 0.046 0.000 0.898 417 P CB -0.264 31.430 31.700 -0.010 0.000 0.787 418 L N -1.297 119.929 121.223 0.006 0.000 2.089 418 L HA -0.218 4.123 4.340 0.000 0.000 0.213 418 L C 2.239 179.081 176.870 -0.047 0.000 1.079 418 L CA 1.274 56.105 54.840 -0.015 0.000 0.758 418 L CB -1.076 40.973 42.059 -0.016 0.000 0.891 418 L HN -0.006 nan 8.230 nan 0.000 0.433 419 I N -0.013 120.519 120.570 -0.063 0.000 2.163 419 I HA -0.299 3.871 4.170 0.000 0.000 0.243 419 I C 2.624 178.681 176.117 -0.101 0.000 1.085 419 I CA 1.545 62.804 61.300 -0.068 0.000 1.347 419 I CB -1.175 36.797 38.000 -0.048 0.000 1.044 419 I HN 0.347 nan 8.210 nan 0.000 0.408 420 Q N 0.766 120.499 119.800 -0.113 0.000 2.226 420 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 420 Q C 2.234 178.069 176.000 -0.275 0.000 0.975 420 Q CA 1.772 57.463 55.803 -0.186 0.000 0.866 420 Q CB -0.206 28.410 28.738 -0.203 0.000 0.915 420 Q HN 0.376 nan 8.270 nan 0.000 0.440 421 S N -0.207 115.343 115.700 -0.250 0.000 2.383 421 S HA -0.067 4.403 4.470 0.000 0.000 0.227 421 S C 1.844 176.430 174.600 -0.023 0.000 1.026 421 S CA 0.872 58.947 58.200 -0.209 0.000 0.981 421 S CB -0.458 62.628 63.200 -0.190 0.000 0.818 421 S HN 0.623 nan 8.310 nan 0.000 0.472 422 A N 1.389 124.179 122.820 -0.050 0.000 1.898 422 A HA 0.027 4.348 4.320 0.000 0.000 0.216 422 A C 2.053 179.586 177.584 -0.085 0.000 1.181 422 A CA 1.087 53.103 52.037 -0.035 0.000 0.620 422 A CB -0.713 18.249 19.000 -0.063 0.000 0.819 422 A HN 0.448 nan 8.150 nan 0.000 0.442 423 L N -0.374 120.746 121.223 -0.173 0.000 2.191 423 L HA -0.166 4.175 4.340 0.000 0.000 0.212 423 L C 1.326 178.065 176.870 -0.218 0.000 1.103 423 L CA 1.134 55.792 54.840 -0.303 0.000 0.769 423 L CB -0.413 41.383 42.059 -0.439 0.000 0.908 423 L HN 0.247 nan 8.230 nan 0.000 0.438 424 D N -0.161 120.161 120.400 -0.131 0.000 2.349 424 D HA 0.063 4.704 4.640 0.000 0.000 0.224 424 D C 1.542 177.826 176.300 -0.028 0.000 1.029 424 D CA 1.034 54.986 54.000 -0.080 0.000 0.879 424 D CB 0.476 41.268 40.800 -0.013 0.000 0.906 424 D HN 0.367 nan 8.370 nan 0.000 0.528 425 G N -0.319 108.463 108.800 -0.030 0.000 2.138 425 G HA2 -0.232 3.728 3.960 0.000 0.000 0.193 425 G HA3 -0.232 3.728 3.960 0.000 0.000 0.193 425 G C -0.286 174.491 174.900 -0.204 0.000 0.998 425 G CA -0.501 44.524 45.100 -0.125 0.000 0.668 425 G HN 0.226 nan 8.290 nan 0.000 0.516 426 Y N 0.352 120.608 120.300 -0.073 0.000 2.528 426 Y HA 0.660 5.210 4.550 0.000 0.000 0.335 426 Y C 0.436 176.304 175.900 -0.053 0.000 1.093 426 Y CA -1.465 56.603 58.100 -0.053 0.000 1.134 426 Y CB 1.100 39.532 38.460 -0.046 0.000 1.253 426 Y HN 0.023 nan 8.280 nan 0.000 0.478 427 N N 1.811 120.584 118.700 0.122 0.000 2.479 427 N HA 0.353 5.093 4.740 0.000 0.000 0.285 427 N C -0.937 174.601 175.510 0.046 0.000 1.075 427 N CA -0.199 52.879 53.050 0.047 0.000 0.967 427 N CB 1.107 39.604 38.487 0.015 0.000 1.137 427 N HN 0.366 nan 8.380 nan 0.000 0.472 428 I N 0.670 121.241 120.570 0.002 0.000 2.863 428 I HA 0.429 4.599 4.170 0.000 0.000 0.311 428 I C -0.072 176.008 176.117 -0.062 0.000 1.026 428 I CA -0.888 60.401 61.300 -0.018 0.000 1.077 428 I CB 1.445 39.427 38.000 -0.029 0.000 1.262 428 I HN 0.375 nan 8.210 nan 0.000 0.461 429 C N 5.185 124.434 119.300 -0.084 0.000 2.789 429 C HA 0.438 4.898 4.460 0.000 0.000 0.367 429 C C -0.581 174.248 174.990 -0.268 0.000 1.062 429 C CA -0.590 58.278 59.018 -0.250 0.000 1.297 429 C CB 0.487 28.088 27.740 -0.231 0.000 1.794 429 C HN 0.339 nan 8.230 nan 0.000 0.474 430 I N 4.066 124.469 120.570 -0.278 0.000 2.307 430 I HA 0.439 4.609 4.170 0.000 0.000 0.289 430 I C -0.303 175.746 176.117 -0.112 0.000 1.021 430 I CA -0.727 60.541 61.300 -0.054 0.000 1.224 430 I CB -0.131 37.914 38.000 0.075 0.000 1.376 430 I HN 0.388 nan 8.210 nan 0.000 0.470 431 F N 4.286 124.347 119.950 0.185 0.000 2.436 431 F HA 0.696 5.223 4.527 0.000 0.000 0.340 431 F C 0.677 176.650 175.800 0.289 0.000 1.113 431 F CA -0.794 57.319 58.000 0.189 0.000 1.022 431 F CB 1.617 40.711 39.000 0.156 0.000 1.128 431 F HN 0.502 nan 8.300 nan 0.000 0.466 432 A N 4.173 127.239 122.820 0.411 0.000 2.290 432 A HA 0.629 4.949 4.320 0.000 0.000 0.310 432 A C -1.671 176.128 177.584 0.359 0.000 1.202 432 A CA -0.493 51.736 52.037 0.320 0.000 0.837 432 A CB 0.333 19.426 19.000 0.155 0.000 1.139 432 A HN 0.847 nan 8.150 nan 0.000 0.509 433 Y N 1.372 121.783 120.300 0.186 0.000 2.534 433 Y HA 0.622 5.172 4.550 0.000 0.000 0.345 433 Y C 0.129 176.080 175.900 0.084 0.000 1.031 433 Y CA 0.353 58.523 58.100 0.116 0.000 1.022 433 Y CB 1.905 40.414 38.460 0.083 0.000 1.292 433 Y HN 1.388 nan 8.280 nan 0.000 0.459 434 G N 3.474 112.131 108.800 -0.238 0.000 2.341 434 G HA2 0.225 4.186 3.960 0.000 0.000 0.293 434 G HA3 0.225 4.186 3.960 0.000 0.000 0.293 434 G C -2.064 172.730 174.900 -0.177 0.000 1.298 434 G CA -0.792 44.272 45.100 -0.060 0.000 0.868 434 G HN 0.879 nan 8.290 nan 0.000 0.540 435 Q N -0.585 119.178 119.800 -0.062 0.000 2.317 435 Q HA 0.644 4.985 4.340 0.000 0.000 0.229 435 Q C 0.020 176.000 176.000 -0.033 0.000 0.984 435 Q CA -0.267 55.502 55.803 -0.057 0.000 0.911 435 Q CB 0.582 29.318 28.738 -0.004 0.000 1.217 435 Q HN 0.413 nan 8.270 nan 0.000 0.501 436 T N 1.013 115.550 114.554 -0.028 0.000 2.934 436 T HA 0.314 4.664 4.350 0.000 0.000 0.306 436 T C 1.128 175.841 174.700 0.021 0.000 1.042 436 T CA 0.888 62.984 62.100 -0.007 0.000 1.145 436 T CB 0.234 69.099 68.868 -0.005 0.000 0.982 436 T HN 0.989 nan 8.240 nan 0.000 0.544 437 G N 2.119 110.935 108.800 0.027 0.000 2.258 437 G HA2 -0.349 3.612 3.960 0.000 0.000 0.233 437 G HA3 -0.349 3.612 3.960 0.000 0.000 0.233 437 G C 1.392 176.307 174.900 0.025 0.000 1.006 437 G CA 0.581 45.708 45.100 0.045 0.000 0.620 437 G HN 0.796 nan 8.290 nan 0.000 0.511 438 S N 0.040 115.748 115.700 0.013 0.000 2.353 438 S HA 0.295 4.765 4.470 0.000 0.000 0.222 438 S C 2.151 176.739 174.600 -0.020 0.000 1.035 438 S CA 2.138 60.333 58.200 -0.008 0.000 1.025 438 S CB -0.282 62.923 63.200 0.008 0.000 0.902 438 S HN 2.324 nan 8.310 nan 0.000 0.440 439 G N 0.262 109.067 108.800 0.010 0.000 2.789 439 G HA2 -0.052 3.908 3.960 0.000 0.000 0.218 439 G HA3 -0.052 3.908 3.960 0.000 0.000 0.218 439 G C 0.564 175.501 174.900 0.062 0.000 0.980 439 G CA 0.092 45.209 45.100 0.027 0.000 0.848 439 G HN 0.396 nan 8.290 nan 0.000 0.591 440 K N 0.391 120.820 120.400 0.049 0.000 1.978 440 K HA -0.047 4.273 4.320 0.000 0.000 0.214 440 K C 2.484 179.102 176.600 0.031 0.000 1.049 440 K CA 2.076 58.390 56.287 0.046 0.000 0.939 440 K CB -0.605 31.932 32.500 0.061 0.000 0.721 440 K HN 0.164 nan 8.250 nan 0.000 0.441 441 T N 0.646 115.225 114.554 0.041 0.000 2.721 441 T HA -0.244 4.107 4.350 0.000 0.000 0.268 441 T C 1.661 176.369 174.700 0.012 0.000 1.038 441 T CA 1.679 63.794 62.100 0.025 0.000 1.145 441 T CB -0.464 68.425 68.868 0.035 0.000 0.858 441 T HN 0.287 nan 8.240 nan 0.000 0.459 442 Y N 1.910 122.179 120.300 -0.051 0.000 2.242 442 Y HA -0.154 4.396 4.550 0.000 0.000 0.291 442 Y C 2.523 178.361 175.900 -0.104 0.000 1.137 442 Y CA 1.403 59.462 58.100 -0.067 0.000 1.181 442 Y CB -0.492 37.929 38.460 -0.065 0.000 0.989 442 Y HN 0.159 nan 8.280 nan 0.000 0.527 443 T N 0.457 114.987 114.554 -0.040 0.000 2.732 443 T HA -0.141 4.209 4.350 0.000 0.000 0.261 443 T C 1.911 176.467 174.700 -0.239 0.000 1.040 443 T CA 1.474 63.464 62.100 -0.183 0.000 1.145 443 T CB -0.201 68.524 68.868 -0.238 0.000 0.866 443 T HN 0.193 nan 8.240 nan 0.000 0.427 444 M N 1.732 121.239 119.600 -0.156 0.000 2.059 444 M HA -0.052 4.428 4.480 0.000 0.000 0.259 444 M C 1.839 178.065 176.300 -0.124 0.000 1.072 444 M CA 1.660 56.891 55.300 -0.115 0.000 1.117 444 M CB -1.000 31.573 32.600 -0.046 0.000 1.320 444 M HN 0.208 nan 8.290 nan 0.000 0.408 445 D N -1.116 119.211 120.400 -0.121 0.000 2.320 445 D HA 0.224 4.864 4.640 0.000 0.000 0.228 445 D C 1.434 177.608 176.300 -0.211 0.000 0.978 445 D CA 1.351 55.278 54.000 -0.122 0.000 0.905 445 D CB 0.085 40.840 40.800 -0.074 0.000 1.051 445 D HN 0.404 nan 8.370 nan 0.000 0.471 446 G N 0.271 108.885 108.800 -0.309 0.000 2.484 446 G HA2 -0.091 3.869 3.960 0.000 0.000 0.225 446 G HA3 -0.091 3.869 3.960 0.000 0.000 0.225 446 G C -0.474 174.228 174.900 -0.330 0.000 1.250 446 G CA 0.012 44.792 45.100 -0.532 0.000 0.926 446 G HN 0.811 nan 8.290 nan 0.000 0.581 447 V N -4.401 115.351 119.914 -0.271 0.000 3.120 447 V HA 0.750 4.870 4.120 0.000 0.000 0.303 447 V C -1.851 174.195 176.094 -0.081 0.000 1.238 447 V CA -0.803 61.433 62.300 -0.107 0.000 1.008 447 V CB 1.571 33.385 31.823 -0.014 0.000 1.064 447 V HN 0.601 nan 8.190 nan 0.000 0.434 448 P HA -0.170 nan 4.420 nan 0.000 0.218 448 P C 0.992 178.274 177.300 -0.030 0.000 1.147 448 P CA 2.048 65.130 63.100 -0.030 0.000 0.827 448 P CB 0.293 31.986 31.700 -0.010 0.000 0.778 449 E N -1.373 118.816 120.200 -0.018 0.000 2.033 449 E HA 0.016 4.367 4.350 0.000 0.000 0.189 449 E C 0.500 177.087 176.600 -0.023 0.000 0.979 449 E CA 0.970 57.365 56.400 -0.007 0.000 0.802 449 E CB -0.531 29.180 29.700 0.019 0.000 0.763 449 E HN 0.006 nan 8.360 nan 0.000 0.449 450 S N 1.442 117.120 115.700 -0.037 0.000 2.406 450 S HA 0.305 4.775 4.470 0.000 0.000 0.224 450 S C -0.286 174.202 174.600 -0.188 0.000 1.426 450 S CA -0.683 57.473 58.200 -0.073 0.000 1.179 450 S CB 0.710 63.915 63.200 0.009 0.000 1.042 450 S HN 0.222 nan 8.310 nan 0.000 0.479 451 V N 1.702 121.514 119.914 -0.169 0.000 2.999 451 V HA 0.644 4.765 4.120 0.000 0.000 0.307 451 V C 1.025 176.954 176.094 -0.275 0.000 1.084 451 V CA -0.169 62.005 62.300 -0.210 0.000 1.155 451 V CB -0.184 31.538 31.823 -0.169 0.000 0.975 451 V HN 0.631 nan 8.190 nan 0.000 0.490 452 G N 1.715 110.343 108.800 -0.287 0.000 2.509 452 G HA2 0.379 4.339 3.960 0.000 0.000 0.269 452 G HA3 0.379 4.339 3.960 0.000 0.000 0.269 452 G C 0.778 175.525 174.900 -0.255 0.000 1.416 452 G CA -0.102 44.822 45.100 -0.293 0.000 1.052 452 G HN 0.790 nan 8.290 nan 0.000 0.542 453 V N 0.200 119.997 119.914 -0.195 0.000 2.307 453 V HA -0.129 3.991 4.120 0.000 0.000 0.245 453 V C 2.851 178.885 176.094 -0.100 0.000 1.045 453 V CA 1.474 63.710 62.300 -0.106 0.000 1.024 453 V CB -0.664 31.152 31.823 -0.011 0.000 0.651 453 V HN 0.531 nan 8.190 nan 0.000 0.449 454 I N 0.140 120.660 120.570 -0.082 0.000 2.127 454 I HA -0.183 3.988 4.170 0.000 0.000 0.241 454 I C -0.107 175.967 176.117 -0.071 0.000 1.075 454 I CA 1.780 63.049 61.300 -0.052 0.000 1.334 454 I CB -1.857 36.124 38.000 -0.032 0.000 1.040 454 I HN 0.354 nan 8.210 nan 0.000 0.405 455 P HA -0.145 nan 4.420 nan 0.000 0.216 455 P C 1.518 178.720 177.300 -0.163 0.000 1.150 455 P CA 1.611 64.649 63.100 -0.104 0.000 0.837 455 P CB -0.053 31.574 31.700 -0.121 0.000 0.786 456 R N -1.475 118.824 120.500 -0.335 0.000 2.090 456 R HA -0.009 4.331 4.340 0.000 0.000 0.228 456 R C 2.275 178.354 176.300 -0.368 0.000 1.110 456 R CA 1.534 57.285 56.100 -0.581 0.000 0.973 456 R CB -1.309 28.130 30.300 -1.434 0.000 0.869 456 R HN 0.140 nan 8.270 nan 0.000 0.440 457 T N 0.689 115.149 114.554 -0.157 0.000 2.720 457 T HA -0.134 4.216 4.350 0.000 0.000 0.268 457 T C 1.936 176.680 174.700 0.072 0.000 1.037 457 T CA 1.462 63.644 62.100 0.135 0.000 1.144 457 T CB -0.188 68.757 68.868 0.128 0.000 0.864 457 T HN -0.019 nan 8.240 nan 0.000 0.444 458 V N 2.008 121.946 119.914 0.040 0.000 2.255 458 V HA -0.205 3.915 4.120 0.000 0.000 0.247 458 V C 2.427 178.626 176.094 0.175 0.000 1.051 458 V CA 1.802 64.167 62.300 0.109 0.000 1.018 458 V CB -0.547 31.362 31.823 0.144 0.000 0.641 458 V HN 0.506 nan 8.190 nan 0.000 0.445 459 D N -0.207 120.257 120.400 0.108 0.000 2.123 459 D HA -0.179 4.462 4.640 0.000 0.000 0.196 459 D C 2.050 178.428 176.300 0.130 0.000 0.992 459 D CA 1.531 55.603 54.000 0.120 0.000 0.833 459 D CB -0.116 40.702 40.800 0.029 0.000 0.954 459 D HN 0.346 nan 8.370 nan 0.000 0.455 460 L N 0.909 122.199 121.223 0.112 0.000 2.093 460 L HA -0.125 4.215 4.340 0.000 0.000 0.208 460 L C 2.084 178.987 176.870 0.055 0.000 1.085 460 L CA 1.141 56.057 54.840 0.127 0.000 0.755 460 L CB -0.596 41.614 42.059 0.251 0.000 0.904 460 L HN -0.042 nan 8.230 nan 0.000 0.435 461 L N -0.988 120.238 121.223 0.005 0.000 2.017 461 L HA -0.185 4.155 4.340 0.000 0.000 0.208 461 L C 2.368 179.091 176.870 -0.245 0.000 1.073 461 L CA 1.934 56.678 54.840 -0.160 0.000 0.745 461 L CB -1.165 40.748 42.059 -0.244 0.000 0.894 461 L HN 0.254 nan 8.230 nan 0.000 0.432 462 F N -0.260 119.694 119.950 0.006 0.000 2.234 462 F HA -0.176 4.351 4.527 0.000 0.000 0.299 462 F C 2.192 178.009 175.800 0.028 0.000 1.087 462 F CA 1.120 59.132 58.000 0.020 0.000 1.340 462 F CB -0.282 38.733 39.000 0.025 0.000 1.031 462 F HN 0.179 nan 8.300 nan 0.000 0.500 463 D N -0.421 120.074 120.400 0.158 0.000 2.084 463 D HA -0.146 4.494 4.640 0.000 0.000 0.194 463 D C 2.375 178.714 176.300 0.066 0.000 0.990 463 D CA 1.693 55.757 54.000 0.107 0.000 0.826 463 D CB -0.344 40.504 40.800 0.080 0.000 0.971 463 D HN 0.008 nan 8.370 nan 0.000 0.453 464 S N 0.109 115.824 115.700 0.026 0.000 2.359 464 S HA -0.174 4.296 4.470 0.000 0.000 0.223 464 S C 2.179 176.838 174.600 0.097 0.000 1.039 464 S CA 0.716 58.925 58.200 0.014 0.000 1.042 464 S CB -0.416 62.773 63.200 -0.019 0.000 0.915 464 S HN 0.259 nan 8.310 nan 0.000 0.439 465 I N 1.162 121.748 120.570 0.027 0.000 2.194 465 I HA -0.297 3.873 4.170 0.000 0.000 0.246 465 I C 2.759 179.000 176.117 0.206 0.000 1.093 465 I CA 1.493 62.838 61.300 0.076 0.000 1.355 465 I CB -0.295 37.673 38.000 -0.053 0.000 1.046 465 I HN 0.219 nan 8.210 nan 0.000 0.413 466 R N 0.942 121.542 120.500 0.166 0.000 2.096 466 R HA -0.176 4.164 4.340 0.000 0.000 0.240 466 R C 2.281 178.668 176.300 0.145 0.000 1.139 466 R CA 1.949 58.146 56.100 0.161 0.000 0.952 466 R CB -0.721 29.660 30.300 0.136 0.000 0.854 466 R HN 0.438 nan 8.270 nan 0.000 0.436 467 G N -1.106 107.757 108.800 0.104 0.000 2.402 467 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 467 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 467 G C 0.984 175.939 174.900 0.092 0.000 1.162 467 G CA 0.695 45.823 45.100 0.048 0.000 0.777 467 G HN 0.370 nan 8.290 nan 0.000 0.539 468 Y N 0.748 121.107 120.300 0.099 0.000 2.365 468 Y HA -0.154 4.396 4.550 0.000 0.000 0.287 468 Y C 2.866 178.907 175.900 0.234 0.000 1.162 468 Y CA 1.459 59.668 58.100 0.181 0.000 1.260 468 Y CB -0.189 38.422 38.460 0.251 0.000 0.976 468 Y HN 0.141 nan 8.280 nan 0.000 0.548 469 R N 0.907 121.610 120.500 0.337 0.000 2.094 469 R HA -0.193 4.147 4.340 0.000 0.000 0.239 469 R C 1.434 177.854 176.300 0.201 0.000 1.137 469 R CA 2.207 58.457 56.100 0.251 0.000 0.943 469 R CB -0.684 29.727 30.300 0.185 0.000 0.850 469 R HN 0.451 nan 8.270 nan 0.000 0.433 470 N N -0.327 118.470 118.700 0.162 0.000 2.635 470 N HA -0.110 4.630 4.740 0.000 0.000 0.191 470 N C 0.906 176.501 175.510 0.142 0.000 1.155 470 N CA 0.334 53.458 53.050 0.124 0.000 0.927 470 N CB 0.054 38.593 38.487 0.086 0.000 0.976 470 N HN 0.254 nan 8.380 nan 0.000 0.448 471 L N -1.532 119.813 121.223 0.205 0.000 2.817 471 L HA 0.282 4.622 4.340 0.000 0.000 0.248 471 L C 1.200 178.154 176.870 0.140 0.000 1.133 471 L CA 0.061 55.044 54.840 0.239 0.000 0.935 471 L CB 0.619 42.892 42.059 0.356 0.000 1.266 471 L HN 0.214 nan 8.230 nan 0.000 0.535 472 G N -0.978 107.889 108.800 0.113 0.000 2.238 472 G HA2 -0.270 3.691 3.960 0.000 0.000 0.217 472 G HA3 -0.270 3.691 3.960 0.000 0.000 0.217 472 G C -0.290 174.565 174.900 -0.075 0.000 0.996 472 G CA -0.323 44.783 45.100 0.010 0.000 0.632 472 G HN 0.173 nan 8.290 nan 0.000 0.503 473 W N 2.170 123.473 121.300 0.004 0.000 2.311 473 W HA 0.665 5.326 4.660 0.000 0.000 0.310 473 W C 0.232 176.746 176.519 -0.010 0.000 1.274 473 W CA -0.426 56.894 57.345 -0.043 0.000 1.215 473 W CB 0.792 30.197 29.460 -0.091 0.000 1.227 473 W HN -0.093 nan 8.180 nan 0.000 0.523 474 E N 3.396 123.662 120.200 0.109 0.000 2.114 474 E HA 0.185 4.535 4.350 0.000 0.000 0.266 474 E C -1.285 175.291 176.600 -0.040 0.000 0.896 474 E CA -0.986 55.466 56.400 0.086 0.000 0.750 474 E CB 1.214 30.949 29.700 0.059 0.000 1.121 474 E HN 0.365 nan 8.360 nan 0.000 0.413 475 Y N 1.063 121.410 120.300 0.079 0.000 2.352 475 Y HA 0.278 4.828 4.550 0.000 0.000 0.326 475 Y C 0.654 176.561 175.900 0.013 0.000 1.166 475 Y CA -0.376 57.727 58.100 0.006 0.000 1.182 475 Y CB 1.489 39.897 38.460 -0.087 0.000 1.216 475 Y HN 0.407 nan 8.280 nan 0.000 0.474 476 E N 2.708 122.995 120.200 0.144 0.000 2.256 476 E HA 0.515 4.865 4.350 0.000 0.000 0.268 476 E C -1.680 174.963 176.600 0.072 0.000 0.877 476 E CA -0.410 56.049 56.400 0.098 0.000 0.757 476 E CB 1.070 30.808 29.700 0.063 0.000 1.183 476 E HN 0.537 nan 8.360 nan 0.000 0.418 477 I N 3.847 124.446 120.570 0.049 0.000 2.392 477 I HA 0.377 4.548 4.170 0.000 0.000 0.295 477 I C -0.208 175.925 176.117 0.027 0.000 0.985 477 I CA -0.830 60.472 61.300 0.003 0.000 1.221 477 I CB 1.540 39.508 38.000 -0.053 0.000 1.366 477 I HN 0.337 nan 8.210 nan 0.000 0.467 478 K N 5.548 125.953 120.400 0.008 0.000 2.616 478 K HA 0.597 4.918 4.320 0.000 0.000 0.241 478 K C -0.976 175.624 176.600 0.000 0.000 0.961 478 K CA -0.458 55.842 56.287 0.021 0.000 0.942 478 K CB 2.142 34.657 32.500 0.026 0.000 1.153 478 K HN 0.704 nan 8.250 nan 0.000 0.452 479 A N 1.862 124.696 122.820 0.023 0.000 2.303 479 A HA 0.658 4.978 4.320 0.000 0.000 0.317 479 A C 0.046 177.663 177.584 0.055 0.000 1.149 479 A CA -0.396 51.631 52.037 -0.018 0.000 0.822 479 A CB 0.840 19.869 19.000 0.048 0.000 1.131 479 A HN 0.634 nan 8.150 nan 0.000 0.493 480 T N -0.948 113.557 114.554 -0.081 0.000 2.933 480 T HA 0.711 5.061 4.350 0.000 0.000 0.305 480 T C -1.257 173.428 174.700 -0.024 0.000 1.092 480 T CA -0.459 61.693 62.100 0.086 0.000 1.008 480 T CB 0.728 69.619 68.868 0.037 0.000 1.102 480 T HN 0.381 nan 8.240 nan 0.000 0.469 481 F N 3.381 123.339 119.950 0.015 0.000 2.518 481 F HA 0.794 5.321 4.527 0.000 0.000 0.323 481 F C -0.460 175.357 175.800 0.027 0.000 1.129 481 F CA -1.225 56.784 58.000 0.016 0.000 0.920 481 F CB 1.824 40.833 39.000 0.013 0.000 1.160 481 F HN 0.838 nan 8.300 nan 0.000 0.440 482 L N -0.410 120.928 121.223 0.192 0.000 2.397 482 L HA 0.866 5.206 4.340 0.000 0.000 0.251 482 L C -1.110 175.856 176.870 0.161 0.000 1.064 482 L CA -1.014 53.921 54.840 0.158 0.000 0.859 482 L CB 1.995 44.113 42.059 0.099 0.000 1.468 482 L HN 0.560 nan 8.230 nan 0.000 0.411 483 E N 0.008 120.324 120.200 0.194 0.000 2.369 483 E HA 0.749 5.099 4.350 0.000 0.000 0.270 483 E C -1.753 175.002 176.600 0.257 0.000 0.909 483 E CA -0.834 55.705 56.400 0.231 0.000 0.775 483 E CB 2.368 32.226 29.700 0.262 0.000 1.270 483 E HN 0.705 nan 8.360 nan 0.000 0.445 484 I N 4.170 124.890 120.570 0.251 0.000 2.468 484 I HA 0.205 4.375 4.170 0.000 0.000 0.285 484 I C -0.791 175.467 176.117 0.235 0.000 1.039 484 I CA -0.485 60.942 61.300 0.211 0.000 1.074 484 I CB 1.496 39.632 38.000 0.225 0.000 1.228 484 I HN 0.732 nan 8.210 nan 0.000 0.436 485 Y N 5.763 126.177 120.300 0.190 0.000 2.559 485 Y HA 0.286 4.836 4.550 0.000 0.000 0.279 485 Y C 0.975 176.923 175.900 0.079 0.000 1.117 485 Y CA 0.445 58.634 58.100 0.149 0.000 1.263 485 Y CB 0.886 39.506 38.460 0.267 0.000 1.230 485 Y HN 0.499 nan 8.280 nan 0.000 0.528 486 N N 1.047 119.910 118.700 0.272 0.000 2.620 486 N HA 0.058 4.799 4.740 0.000 0.000 0.277 486 N C -1.262 174.307 175.510 0.099 0.000 1.726 486 N CA 0.351 53.482 53.050 0.135 0.000 0.840 486 N CB 0.534 39.177 38.487 0.260 0.000 1.379 486 N HN 0.229 nan 8.380 nan 0.000 0.506 487 E N -0.743 119.503 120.200 0.076 0.000 2.596 487 E HA -0.111 4.240 4.350 0.000 0.000 0.272 487 E C -1.076 175.534 176.600 0.017 0.000 1.039 487 E CA 0.425 56.857 56.400 0.054 0.000 0.804 487 E CB -1.680 28.049 29.700 0.048 0.000 1.373 487 E HN 0.208 nan 8.360 nan 0.000 0.404 488 V N 0.860 120.767 119.914 -0.010 0.000 2.623 488 V HA 0.431 4.551 4.120 0.000 0.000 0.304 488 V C 0.172 176.040 176.094 -0.378 0.000 1.054 488 V CA -0.831 61.367 62.300 -0.170 0.000 0.882 488 V CB 1.849 33.599 31.823 -0.120 0.000 1.002 488 V HN 0.103 nan 8.190 nan 0.000 0.424 489 L N 5.153 126.126 121.223 -0.416 0.000 2.334 489 L HA 0.560 4.900 4.340 0.000 0.000 0.277 489 L C -0.921 175.589 176.870 -0.599 0.000 1.075 489 L CA 0.024 54.640 54.840 -0.373 0.000 0.804 489 L CB 0.788 42.742 42.059 -0.175 0.000 1.174 489 L HN 0.512 nan 8.230 nan 0.000 0.438 490 Y N 0.675 120.999 120.300 0.040 0.000 2.338 490 Y HA 0.282 4.833 4.550 0.000 0.000 0.333 490 Y C -0.158 175.762 175.900 0.034 0.000 0.968 490 Y CA -1.155 56.962 58.100 0.029 0.000 1.123 490 Y CB 1.623 40.100 38.460 0.028 0.000 1.165 490 Y HN 0.483 nan 8.280 nan 0.000 0.452 491 D N 3.571 124.063 120.400 0.154 0.000 2.390 491 D HA 0.100 4.740 4.640 0.000 0.000 0.249 491 D C 0.145 176.517 176.300 0.121 0.000 1.144 491 D CA 0.280 54.349 54.000 0.114 0.000 0.880 491 D CB 1.207 42.053 40.800 0.077 0.000 1.182 491 D HN 0.685 nan 8.370 nan 0.000 0.451 492 L N 3.972 125.265 121.223 0.117 0.000 2.685 492 L HA 0.165 4.505 4.340 0.000 0.000 0.233 492 L C 1.592 178.457 176.870 -0.008 0.000 1.173 492 L CA -0.138 54.738 54.840 0.059 0.000 0.961 492 L CB 0.212 42.309 42.059 0.063 0.000 1.217 492 L HN 0.365 nan 8.230 nan 0.000 0.478 493 L N -1.038 120.195 121.223 0.017 0.000 2.664 493 L HA 0.213 4.553 4.340 0.000 0.000 0.233 493 L C 0.751 177.621 176.870 -0.001 0.000 1.113 493 L CA 0.188 55.014 54.840 -0.024 0.000 0.896 493 L CB 0.649 42.714 42.059 0.010 0.000 1.163 493 L HN 0.326 nan 8.230 nan 0.000 0.497 494 S N -2.249 113.462 115.700 0.018 0.000 2.549 494 S HA 0.331 4.801 4.470 0.000 0.000 0.280 494 S C -0.176 174.435 174.600 0.017 0.000 1.109 494 S CA -0.715 57.497 58.200 0.019 0.000 0.905 494 S CB 1.695 64.913 63.200 0.031 0.000 1.081 494 S HN 0.111 nan 8.310 nan 0.000 0.477 495 N N 1.152 119.857 118.700 0.009 0.000 2.236 495 N HA 0.131 4.871 4.740 0.000 0.000 0.196 495 N C 0.516 176.033 175.510 0.012 0.000 1.114 495 N CA -0.159 52.893 53.050 0.003 0.000 0.859 495 N CB 0.194 38.675 38.487 -0.010 0.000 0.982 495 N HN 0.854 nan 8.380 nan 0.000 0.493 496 E N 1.751 121.962 120.200 0.018 0.000 2.780 496 E HA -0.122 4.228 4.350 0.000 0.000 0.234 496 E C -0.312 176.304 176.600 0.027 0.000 1.425 496 E CA -0.254 56.157 56.400 0.019 0.000 1.481 496 E CB -0.346 29.366 29.700 0.020 0.000 1.357 496 E HN 0.075 nan 8.360 nan 0.000 0.431 497 Q N 1.533 121.353 119.800 0.033 0.000 3.646 497 Q HA -0.233 4.107 4.340 0.000 0.000 0.319 497 Q C -1.200 174.824 176.000 0.041 0.000 1.351 497 Q CA 1.201 57.034 55.803 0.049 0.000 0.985 497 Q CB -0.129 28.635 28.738 0.044 0.000 1.010 497 Q HN 0.320 nan 8.270 nan 0.000 0.470 498 K N 2.363 122.786 120.400 0.039 0.000 2.209 498 K HA 0.554 4.874 4.320 0.000 0.000 0.252 498 K C -0.903 175.700 176.600 0.006 0.000 1.062 498 K CA -0.967 55.332 56.287 0.020 0.000 1.003 498 K CB 0.791 33.299 32.500 0.013 0.000 1.495 498 K HN 0.290 nan 8.250 nan 0.000 0.641 499 D N 1.318 121.712 120.400 -0.011 0.000 2.469 499 D HA 0.308 4.948 4.640 0.000 0.000 0.251 499 D C -0.843 175.426 176.300 -0.051 0.000 1.173 499 D CA -0.184 53.796 54.000 -0.032 0.000 0.882 499 D CB 1.092 41.879 40.800 -0.021 0.000 1.129 499 D HN 0.300 nan 8.370 nan 0.000 0.549 500 M N 0.754 120.306 119.600 -0.079 0.000 2.444 500 M HA 0.502 4.982 4.480 0.000 0.000 0.319 500 M C 0.139 176.368 176.300 -0.118 0.000 1.183 500 M CA -0.510 54.728 55.300 -0.104 0.000 1.032 500 M CB 1.959 34.492 32.600 -0.111 0.000 1.569 500 M HN 0.006 nan 8.290 nan 0.000 0.468 501 E N 1.287 121.394 120.200 -0.156 0.000 2.331 501 E HA 0.493 4.843 4.350 0.000 0.000 0.275 501 E C -1.549 174.917 176.600 -0.223 0.000 0.895 501 E CA -0.598 55.715 56.400 -0.146 0.000 0.753 501 E CB 2.797 32.439 29.700 -0.096 0.000 1.216 501 E HN 0.567 nan 8.360 nan 0.000 0.434 502 I N 3.846 124.293 120.570 -0.205 0.000 2.337 502 I HA 0.313 4.483 4.170 0.000 0.000 0.291 502 I C -0.017 175.965 176.117 -0.224 0.000 1.046 502 I CA 0.031 61.142 61.300 -0.314 0.000 1.324 502 I CB 0.318 38.010 38.000 -0.515 0.000 1.409 502 I HN 0.273 nan 8.210 nan 0.000 0.494 503 R N 5.027 125.451 120.500 -0.128 0.000 2.836 503 R HA 0.637 4.977 4.340 0.000 0.000 0.269 503 R C -1.055 175.352 176.300 0.179 0.000 1.010 503 R CA -1.165 54.980 56.100 0.075 0.000 0.930 503 R CB 1.447 31.850 30.300 0.171 0.000 1.218 503 R HN 0.376 nan 8.270 nan 0.000 0.473 504 M N 1.639 121.335 119.600 0.160 0.000 2.248 504 M HA 0.166 4.646 4.480 0.000 0.000 0.345 504 M C 0.367 176.724 176.300 0.096 0.000 1.243 504 M CA 0.098 55.468 55.300 0.117 0.000 1.090 504 M CB 0.791 33.437 32.600 0.077 0.000 1.683 504 M HN 0.747 nan 8.290 nan 0.000 0.450 505 A N 3.544 126.393 122.820 0.050 0.000 2.425 505 A HA 0.126 4.446 4.320 0.000 0.000 0.249 505 A C 1.223 178.749 177.584 -0.098 0.000 1.084 505 A CA -0.439 51.569 52.037 -0.048 0.000 0.781 505 A CB 0.249 19.239 19.000 -0.017 0.000 1.019 505 A HN 1.025 nan 8.150 nan 0.000 0.490 506 K N 1.493 121.778 120.400 -0.191 0.000 2.152 506 K HA -0.159 4.161 4.320 0.000 0.000 0.206 506 K C 0.378 176.929 176.600 -0.081 0.000 1.048 506 K CA 2.193 58.398 56.287 -0.138 0.000 0.933 506 K CB -0.196 32.200 32.500 -0.173 0.000 0.721 506 K HN 0.726 nan 8.250 nan 0.000 0.447 507 N N 0.649 119.306 118.700 -0.072 0.000 2.389 507 N HA 0.081 4.821 4.740 0.000 0.000 0.260 507 N C -1.115 174.375 175.510 -0.033 0.000 1.191 507 N CA -0.304 52.718 53.050 -0.046 0.000 0.885 507 N CB 0.475 38.936 38.487 -0.044 0.000 1.162 507 N HN 0.125 nan 8.380 nan 0.000 0.512 508 N N 1.064 119.746 118.700 -0.029 0.000 3.507 508 N HA -0.028 4.713 4.740 0.000 0.000 0.212 508 N C 0.224 175.731 175.510 -0.005 0.000 1.340 508 N CA -0.183 52.857 53.050 -0.017 0.000 0.844 508 N CB 0.723 39.199 38.487 -0.019 0.000 1.647 508 N HN 0.095 nan 8.380 nan 0.000 0.694 509 K N 0.738 121.139 120.400 0.002 0.000 2.360 509 K HA 0.009 4.330 4.320 0.000 0.000 0.201 509 K C 0.539 177.152 176.600 0.022 0.000 1.046 509 K CA 1.008 57.305 56.287 0.016 0.000 0.945 509 K CB 0.188 32.700 32.500 0.019 0.000 0.750 509 K HN 0.197 nan 8.250 nan 0.000 0.464 510 N N 0.774 119.480 118.700 0.009 0.000 2.415 510 N HA -0.036 4.704 4.740 0.000 0.000 0.176 510 N C -0.248 175.256 175.510 -0.010 0.000 1.042 510 N CA 0.479 53.529 53.050 0.001 0.000 0.902 510 N CB -0.017 38.466 38.487 -0.007 0.000 0.986 510 N HN 0.286 nan 8.380 nan 0.000 0.447 511 D N 0.065 120.462 120.400 -0.004 0.000 2.312 511 D HA 0.323 4.963 4.640 0.000 0.000 0.248 511 D C -0.472 175.840 176.300 0.020 0.000 1.086 511 D CA -0.336 53.661 54.000 -0.004 0.000 0.948 511 D CB 1.054 41.850 40.800 -0.006 0.000 1.162 511 D HN -0.215 nan 8.370 nan 0.000 0.446 512 I N 1.801 122.380 120.570 0.016 0.000 2.750 512 I HA 0.440 4.610 4.170 0.000 0.000 0.308 512 I C -1.071 175.100 176.117 0.090 0.000 1.016 512 I CA -0.795 60.518 61.300 0.021 0.000 1.098 512 I CB 1.504 39.467 38.000 -0.061 0.000 1.279 512 I HN 0.348 nan 8.210 nan 0.000 0.454 513 Y N 4.411 124.662 120.300 -0.081 0.000 2.479 513 Y HA 0.742 5.292 4.550 0.000 0.000 0.338 513 Y C -1.889 173.968 175.900 -0.070 0.000 1.055 513 Y CA -1.017 57.047 58.100 -0.061 0.000 1.023 513 Y CB 1.251 39.688 38.460 -0.039 0.000 1.287 513 Y HN 0.219 nan 8.280 nan 0.000 0.447 514 V N 5.197 124.842 119.914 -0.448 0.000 2.394 514 V HA 0.404 4.525 4.120 0.000 0.000 0.282 514 V C -0.136 175.540 176.094 -0.695 0.000 1.031 514 V CA -0.379 61.612 62.300 -0.516 0.000 0.881 514 V CB 1.410 33.088 31.823 -0.242 0.000 0.982 514 V HN 0.895 nan 8.190 nan 0.000 0.451 515 S N 4.618 119.900 115.700 -0.695 0.000 2.545 515 S HA 0.327 4.798 4.470 0.000 0.000 0.275 515 S C 0.596 175.091 174.600 -0.175 0.000 1.299 515 S CA -0.364 57.578 58.200 -0.430 0.000 1.048 515 S CB 0.490 63.528 63.200 -0.271 0.000 0.938 515 S HN 0.843 nan 8.310 nan 0.000 0.496 516 N N -0.660 117.999 118.700 -0.069 0.000 2.925 516 N HA -0.133 4.607 4.740 0.000 0.000 0.244 516 N C -0.614 174.889 175.510 -0.011 0.000 1.000 516 N CA 1.136 54.173 53.050 -0.022 0.000 0.895 516 N CB -1.756 36.717 38.487 -0.024 0.000 1.119 516 N HN 0.756 nan 8.380 nan 0.000 0.569 517 I N 0.003 120.561 120.570 -0.019 0.000 2.612 517 I HA 0.320 4.490 4.170 0.000 0.000 0.295 517 I C 1.066 177.209 176.117 0.044 0.000 1.011 517 I CA -0.612 60.694 61.300 0.011 0.000 1.326 517 I CB 0.388 38.390 38.000 0.003 0.000 1.427 517 I HN -0.132 nan 8.210 nan 0.000 0.537 518 T N 3.928 118.521 114.554 0.065 0.000 2.814 518 T HA 0.223 4.573 4.350 0.000 0.000 0.297 518 T C 0.113 174.875 174.700 0.103 0.000 0.956 518 T CA -0.206 61.943 62.100 0.081 0.000 1.123 518 T CB 0.062 68.981 68.868 0.086 0.000 0.902 518 T HN 0.731 nan 8.240 nan 0.000 0.528 519 E N 3.287 123.546 120.200 0.099 0.000 2.873 519 E HA 0.118 4.468 4.350 0.000 0.000 0.232 519 E C -0.449 176.216 176.600 0.110 0.000 1.123 519 E CA -0.549 55.913 56.400 0.102 0.000 0.809 519 E CB 0.424 30.172 29.700 0.080 0.000 1.366 519 E HN 0.481 nan 8.360 nan 0.000 0.400 520 E N 1.283 121.567 120.200 0.140 0.000 2.390 520 E HA 0.046 4.397 4.350 0.000 0.000 0.261 520 E C 0.064 176.729 176.600 0.109 0.000 1.076 520 E CA 0.129 56.618 56.400 0.148 0.000 0.905 520 E CB 1.353 31.173 29.700 0.200 0.000 0.984 520 E HN 0.471 nan 8.360 nan 0.000 0.427 521 T N -1.486 113.135 114.554 0.112 0.000 2.929 521 T HA 0.299 4.649 4.350 0.000 0.000 0.331 521 T C 0.189 174.913 174.700 0.041 0.000 1.120 521 T CA -0.863 61.286 62.100 0.082 0.000 0.973 521 T CB -0.135 68.792 68.868 0.098 0.000 1.036 521 T HN 0.127 nan 8.240 nan 0.000 0.502 522 V N 5.081 124.960 119.914 -0.059 0.000 2.780 522 V HA -0.067 4.053 4.120 0.000 0.000 0.301 522 V C 1.240 177.393 176.094 0.099 0.000 1.168 522 V CA 0.296 62.500 62.300 -0.160 0.000 1.305 522 V CB -0.309 31.568 31.823 0.090 0.000 0.858 522 V HN 0.805 nan 8.190 nan 0.000 0.502 523 L N 3.453 124.744 121.223 0.113 0.000 2.556 523 L HA 0.344 4.684 4.340 0.000 0.000 0.226 523 L C 0.564 177.394 176.870 -0.067 0.000 1.089 523 L CA 0.847 55.806 54.840 0.199 0.000 0.864 523 L CB -0.374 41.872 42.059 0.312 0.000 1.067 523 L HN 1.104 nan 8.230 nan 0.000 0.477 524 D N -4.827 115.359 120.400 -0.357 0.000 3.064 524 D HA -0.030 4.610 4.640 0.000 0.000 0.288 524 D C -2.626 173.276 176.300 -0.664 0.000 1.140 524 D CA -0.766 52.584 54.000 -1.085 0.000 0.725 524 D CB 0.431 40.898 40.800 -0.555 0.000 1.295 524 D HN -0.324 nan 8.370 nan 0.000 0.448 525 P HA -0.220 nan 4.420 nan 0.000 0.219 525 P C 1.165 178.430 177.300 -0.059 0.000 1.153 525 P CA 1.678 64.679 63.100 -0.164 0.000 0.865 525 P CB 0.141 31.776 31.700 -0.108 0.000 0.788 526 N N -1.417 117.237 118.700 -0.077 0.000 2.030 526 N HA -0.191 4.549 4.740 0.000 0.000 0.194 526 N C 1.751 177.323 175.510 0.104 0.000 1.074 526 N CA 1.363 54.415 53.050 0.002 0.000 0.860 526 N CB -1.462 37.010 38.487 -0.026 0.000 1.055 526 N HN 0.288 nan 8.380 nan 0.000 0.429 527 H N -0.221 118.833 119.070 -0.027 0.000 2.414 527 H HA -0.196 4.360 4.556 0.000 0.000 0.290 527 H C 1.972 177.371 175.328 0.118 0.000 1.125 527 H CA 1.522 57.585 56.048 0.025 0.000 1.207 527 H CB 0.062 29.827 29.762 0.004 0.000 1.356 527 H HN 0.086 nan 8.280 nan 0.000 0.494 528 L N 0.997 122.317 121.223 0.162 0.000 2.209 528 L HA -0.006 4.334 4.340 0.000 0.000 0.207 528 L C 2.609 179.585 176.870 0.177 0.000 1.094 528 L CA 1.376 56.303 54.840 0.145 0.000 0.790 528 L CB -0.758 41.395 42.059 0.156 0.000 0.932 528 L HN 0.168 nan 8.230 nan 0.000 0.447 529 R N -1.645 118.942 120.500 0.144 0.000 2.081 529 R HA -0.234 4.106 4.340 0.000 0.000 0.235 529 R C 2.324 178.701 176.300 0.127 0.000 1.131 529 R CA 1.605 57.774 56.100 0.115 0.000 0.960 529 R CB -0.288 30.056 30.300 0.074 0.000 0.856 529 R HN 0.549 nan 8.270 nan 0.000 0.436 530 H N 0.460 119.572 119.070 0.069 0.000 2.280 530 H HA -0.156 4.400 4.556 0.000 0.000 0.294 530 H C 1.970 177.328 175.328 0.050 0.000 1.064 530 H CA 2.440 58.524 56.048 0.059 0.000 1.208 530 H CB -0.570 29.228 29.762 0.059 0.000 1.365 530 H HN 0.127 nan 8.280 nan 0.000 0.511 531 L N -0.481 120.775 121.223 0.055 0.000 2.085 531 L HA -0.337 4.003 4.340 0.000 0.000 0.218 531 L C 2.850 179.438 176.870 -0.470 0.000 1.080 531 L CA 2.129 56.872 54.840 -0.163 0.000 0.776 531 L CB -0.438 41.626 42.059 0.009 0.000 0.891 531 L HN 0.499 nan 8.230 nan 0.000 0.437 532 M N -2.119 117.356 119.600 -0.209 0.000 2.159 532 M HA -0.230 4.251 4.480 0.000 0.000 0.263 532 M C 2.342 178.550 176.300 -0.154 0.000 1.063 532 M CA 1.459 56.680 55.300 -0.133 0.000 1.110 532 M CB -0.625 32.056 32.600 0.134 0.000 1.374 532 M HN 0.345 nan 8.290 nan 0.000 0.411 533 H N 0.116 119.066 119.070 -0.201 0.000 2.293 533 H HA -0.122 4.434 4.556 0.000 0.000 0.300 533 H C 1.691 176.874 175.328 -0.242 0.000 1.082 533 H CA 2.182 58.117 56.048 -0.187 0.000 1.308 533 H CB -0.099 29.555 29.762 -0.180 0.000 1.375 533 H HN 0.250 nan 8.280 nan 0.000 0.495 534 T N 1.303 115.696 114.554 -0.268 0.000 2.597 534 T HA -0.242 4.108 4.350 0.000 0.000 0.267 534 T C 2.222 176.748 174.700 -0.289 0.000 1.053 534 T CA 1.993 63.921 62.100 -0.287 0.000 1.165 534 T CB -0.883 67.787 68.868 -0.331 0.000 0.863 534 T HN 0.534 nan 8.240 nan 0.000 0.427 535 A N 1.299 123.896 122.820 -0.373 0.000 1.948 535 A HA -0.205 4.115 4.320 0.000 0.000 0.220 535 A C 2.224 179.700 177.584 -0.180 0.000 1.177 535 A CA 2.228 54.086 52.037 -0.298 0.000 0.636 535 A CB -0.558 18.175 19.000 -0.445 0.000 0.815 535 A HN 0.359 nan 8.150 nan 0.000 0.449 536 K N -0.776 119.494 120.400 -0.216 0.000 2.057 536 K HA -0.031 4.289 4.320 0.000 0.000 0.206 536 K C 2.066 178.545 176.600 -0.203 0.000 1.050 536 K CA 1.580 57.755 56.287 -0.187 0.000 0.935 536 K CB -0.315 32.050 32.500 -0.225 0.000 0.715 536 K HN 0.430 nan 8.250 nan 0.000 0.439 537 M N 0.634 120.065 119.600 -0.282 0.000 2.059 537 M HA -0.124 4.357 4.480 0.000 0.000 0.259 537 M C 1.556 177.775 176.300 -0.136 0.000 1.072 537 M CA 1.590 56.762 55.300 -0.213 0.000 1.117 537 M CB -1.363 31.108 32.600 -0.216 0.000 1.320 537 M HN 0.081 nan 8.290 nan 0.000 0.408 538 N N 0.416 119.040 118.700 -0.127 0.000 2.503 538 N HA -0.161 4.579 4.740 0.000 0.000 0.189 538 N C 1.536 176.995 175.510 -0.085 0.000 1.048 538 N CA 0.761 53.756 53.050 -0.092 0.000 0.905 538 N CB -0.588 37.850 38.487 -0.081 0.000 0.951 538 N HN 0.322 nan 8.380 nan 0.000 0.446 539 R N 0.690 121.136 120.500 -0.090 0.000 2.307 539 R HA 0.127 4.467 4.340 0.000 0.000 0.199 539 R C 0.558 176.807 176.300 -0.085 0.000 1.000 539 R CA 0.558 56.615 56.100 -0.072 0.000 1.023 539 R CB -0.073 30.194 30.300 -0.054 0.000 0.908 539 R HN 0.103 nan 8.270 nan 0.000 0.473 540 A N 0.647 123.414 122.820 -0.089 0.000 2.714 540 A HA -0.210 4.110 4.320 0.000 0.000 0.305 540 A C 0.373 177.913 177.584 -0.073 0.000 1.520 540 A CA 1.279 53.267 52.037 -0.081 0.000 0.879 540 A CB -2.404 16.544 19.000 -0.086 0.000 0.976 540 A HN 0.504 nan 8.150 nan 0.000 0.487 541 T N -0.487 114.027 114.554 -0.067 0.000 2.446 541 T HA 0.126 4.476 4.350 0.000 0.000 0.210 541 T C 0.918 175.594 174.700 -0.040 0.000 1.219 541 T CA 0.651 62.722 62.100 -0.049 0.000 3.698 541 T CB -0.705 68.136 68.868 -0.044 0.000 0.711 541 T HN 1.716 nan 8.240 nan 0.000 0.244 542 A N 2.668 125.463 122.820 -0.042 0.000 2.810 542 A HA 0.299 4.619 4.320 0.000 0.000 0.247 542 A C 1.884 179.457 177.584 -0.019 0.000 1.576 542 A CA -0.429 51.587 52.037 -0.035 0.000 1.294 542 A CB -0.457 18.517 19.000 -0.044 0.000 0.976 542 A HN 0.633 nan 8.150 nan 0.000 0.631 543 S N 0.042 115.733 115.700 -0.014 0.000 2.547 543 S HA -0.105 4.365 4.470 0.000 0.000 0.235 543 S C 1.979 176.577 174.600 -0.004 0.000 0.980 543 S CA 1.191 59.389 58.200 -0.004 0.000 0.941 543 S CB -0.414 62.784 63.200 -0.003 0.000 0.763 543 S HN 0.937 nan 8.310 nan 0.000 0.532 544 T N 1.894 116.442 114.554 -0.010 0.000 4.399 544 T HA 0.279 4.629 4.350 0.000 0.000 0.207 544 T C 1.053 175.749 174.700 -0.006 0.000 0.948 544 T CA 0.287 62.382 62.100 -0.009 0.000 2.140 544 T CB -0.740 68.120 68.868 -0.013 0.000 1.283 544 T HN 0.273 nan 8.240 nan 0.000 0.301 545 A N 0.759 123.573 122.820 -0.009 0.000 2.448 545 A HA 0.499 4.819 4.320 0.000 0.000 0.239 545 A C 1.466 179.047 177.584 -0.004 0.000 1.080 545 A CA -0.074 51.959 52.037 -0.007 0.000 0.779 545 A CB -1.290 17.704 19.000 -0.010 0.000 1.026 545 A HN 1.840 nan 8.150 nan 0.000 0.499 546 G N 0.934 109.734 108.800 0.000 0.000 2.019 546 G HA2 -0.292 3.668 3.960 0.000 0.000 0.240 546 G HA3 -0.292 3.668 3.960 0.000 0.000 0.240 546 G C 0.540 175.447 174.900 0.011 0.000 0.699 546 G CA 1.124 46.228 45.100 0.007 0.000 1.045 546 G HN 1.189 nan 8.290 nan 0.000 0.365 547 N N 0.519 119.226 118.700 0.012 0.000 2.609 547 N HA -0.090 4.650 4.740 0.000 0.000 0.190 547 N C 1.778 177.309 175.510 0.034 0.000 1.157 547 N CA 1.034 54.094 53.050 0.017 0.000 0.918 547 N CB -0.078 38.415 38.487 0.011 0.000 0.978 547 N HN 0.550 nan 8.380 nan 0.000 0.448 548 E N 0.181 120.405 120.200 0.039 0.000 2.474 548 E HA -0.258 4.092 4.350 0.000 0.000 0.207 548 E C 1.529 178.191 176.600 0.104 0.000 1.087 548 E CA 0.875 57.305 56.400 0.050 0.000 0.894 548 E CB -0.126 29.607 29.700 0.055 0.000 0.827 548 E HN 0.516 nan 8.360 nan 0.000 0.575 549 R N -1.041 119.549 120.500 0.149 0.000 2.023 549 R HA 0.143 4.483 4.340 0.000 0.000 0.217 549 R C 2.364 178.759 176.300 0.158 0.000 1.255 549 R CA 1.336 57.619 56.100 0.304 0.000 0.981 549 R CB -1.108 29.288 30.300 0.159 0.000 0.853 549 R HN 0.088 nan 8.270 nan 0.000 0.463 550 S N -0.049 115.699 115.700 0.080 0.000 2.368 550 S HA -0.201 4.269 4.470 0.000 0.000 0.226 550 S C 1.880 176.482 174.600 0.004 0.000 1.044 550 S CA 2.124 60.348 58.200 0.039 0.000 1.062 550 S CB -0.606 62.605 63.200 0.018 0.000 0.931 550 S HN 0.638 nan 8.310 nan 0.000 0.440 551 S N -0.240 115.456 115.700 -0.006 0.000 2.547 551 S HA 0.129 4.599 4.470 0.000 0.000 0.235 551 S C 1.380 175.934 174.600 -0.077 0.000 0.980 551 S CA 0.350 58.532 58.200 -0.030 0.000 0.941 551 S CB -0.143 63.045 63.200 -0.019 0.000 0.763 551 S HN 0.280 nan 8.310 nan 0.000 0.532 552 R N 1.690 122.127 120.500 -0.104 0.000 2.700 552 R HA 0.335 4.675 4.340 0.000 0.000 0.399 552 R C -0.553 175.530 176.300 -0.361 0.000 1.115 552 R CA 0.177 56.147 56.100 -0.217 0.000 1.058 552 R CB 0.428 30.598 30.300 -0.217 0.000 1.389 552 R HN 0.615 nan 8.270 nan 0.000 0.582 553 S N -1.055 114.481 115.700 -0.273 0.000 2.541 553 S HA 0.483 4.953 4.470 0.000 0.000 0.271 553 S C -0.700 173.759 174.600 -0.234 0.000 1.133 553 S CA -0.922 57.102 58.200 -0.294 0.000 0.876 553 S CB 1.901 65.100 63.200 -0.002 0.000 1.105 553 S HN 0.154 nan 8.310 nan 0.000 0.470 554 H N 1.049 120.146 119.070 0.044 0.000 2.562 554 H HA 0.669 5.225 4.556 0.000 0.000 0.352 554 H C 0.048 175.426 175.328 0.083 0.000 1.125 554 H CA -0.065 56.021 56.048 0.063 0.000 1.379 554 H CB 1.404 31.209 29.762 0.072 0.000 1.464 554 H HN 0.952 nan 8.280 nan 0.000 0.563 555 A N 3.499 126.440 122.820 0.202 0.000 2.363 555 A HA 0.422 4.743 4.320 0.000 0.000 0.296 555 A C -0.547 177.100 177.584 0.105 0.000 1.237 555 A CA -0.641 51.481 52.037 0.142 0.000 0.773 555 A CB 0.435 19.501 19.000 0.109 0.000 1.153 555 A HN 0.414 nan 8.150 nan 0.000 0.473 556 V N 2.826 122.792 119.914 0.087 0.000 2.364 556 V HA 0.408 4.528 4.120 0.000 0.000 0.272 556 V C 0.300 176.372 176.094 -0.037 0.000 1.036 556 V CA -0.011 62.300 62.300 0.018 0.000 0.880 556 V CB 1.316 33.147 31.823 0.014 0.000 0.991 556 V HN 0.840 nan 8.190 nan 0.000 0.460 557 T N 6.236 120.724 114.554 -0.112 0.000 2.758 557 T HA 0.417 4.767 4.350 0.000 0.000 0.285 557 T C -0.306 174.223 174.700 -0.285 0.000 0.981 557 T CA -0.473 61.456 62.100 -0.285 0.000 0.965 557 T CB 0.752 69.451 68.868 -0.282 0.000 0.927 557 T HN 0.716 nan 8.240 nan 0.000 0.448 558 K N 4.562 124.762 120.400 -0.332 0.000 2.345 558 K HA 0.610 4.930 4.320 0.000 0.000 0.255 558 K C -1.432 175.026 176.600 -0.235 0.000 0.934 558 K CA -0.771 55.378 56.287 -0.229 0.000 0.801 558 K CB 0.928 33.337 32.500 -0.152 0.000 1.137 558 K HN 0.463 nan 8.250 nan 0.000 0.424 559 L N 3.788 124.906 121.223 -0.174 0.000 2.319 559 L HA 0.407 4.747 4.340 0.000 0.000 0.281 559 L C -0.500 176.315 176.870 -0.093 0.000 1.005 559 L CA -0.713 54.046 54.840 -0.136 0.000 0.828 559 L CB 1.737 43.719 42.059 -0.128 0.000 1.227 559 L HN 0.731 nan 8.230 nan 0.000 0.415 560 E N 4.582 124.744 120.200 -0.065 0.000 2.156 560 E HA 0.506 4.856 4.350 0.000 0.000 0.279 560 E C -1.325 175.260 176.600 -0.025 0.000 0.965 560 E CA -0.637 55.739 56.400 -0.041 0.000 0.789 560 E CB 1.206 30.890 29.700 -0.025 0.000 1.098 560 E HN 0.517 nan 8.360 nan 0.000 0.397 561 L N 6.291 127.504 121.223 -0.017 0.000 2.272 561 L HA 0.479 4.820 4.340 0.000 0.000 0.289 561 L C -0.376 176.541 176.870 0.078 0.000 1.032 561 L CA -0.766 54.092 54.840 0.030 0.000 0.810 561 L CB 0.971 43.025 42.059 -0.008 0.000 1.205 561 L HN 0.562 nan 8.230 nan 0.000 0.422 562 I N 2.668 123.292 120.570 0.091 0.000 2.382 562 I HA 0.458 4.628 4.170 0.000 0.000 0.286 562 I C 0.498 176.539 176.117 -0.125 0.000 1.002 562 I CA -0.258 61.049 61.300 0.011 0.000 1.135 562 I CB 1.877 39.878 38.000 0.002 0.000 1.288 562 I HN 0.612 nan 8.210 nan 0.000 0.448 563 G N 5.755 114.374 108.800 -0.301 0.000 2.379 563 G HA2 0.733 4.693 3.960 0.000 0.000 0.327 563 G HA3 0.733 4.693 3.960 0.000 0.000 0.327 563 G C -0.709 174.152 174.900 -0.065 0.000 1.145 563 G CA -0.620 44.036 45.100 -0.740 0.000 0.905 563 G HN 0.521 nan 8.290 nan 0.000 0.466 564 R N 0.556 121.059 120.500 0.005 0.000 2.532 564 R HA 0.271 4.611 4.340 0.000 0.000 0.297 564 R C -1.318 174.921 176.300 -0.101 0.000 0.984 564 R CA -0.784 55.334 56.100 0.030 0.000 0.884 564 R CB 2.272 32.556 30.300 -0.027 0.000 1.182 564 R HN 0.745 nan 8.270 nan 0.000 0.442 565 H N 2.063 120.821 119.070 -0.520 0.000 2.638 565 H HA 0.445 5.001 4.556 0.000 0.000 0.303 565 H C -0.667 174.414 175.328 -0.412 0.000 1.034 565 H CA -0.497 55.109 56.048 -0.737 0.000 1.225 565 H CB 1.126 30.077 29.762 -1.352 0.000 1.394 565 H HN 0.770 nan 8.280 nan 0.000 0.477 566 A N 3.395 126.042 122.820 -0.288 0.000 2.280 566 A HA 0.147 4.467 4.320 0.000 0.000 0.268 566 A C 0.640 177.929 177.584 -0.493 0.000 1.111 566 A CA -0.068 51.791 52.037 -0.298 0.000 0.814 566 A CB 0.189 19.085 19.000 -0.172 0.000 1.093 566 A HN 1.009 nan 8.150 nan 0.000 0.498 567 E N -1.355 118.630 120.200 -0.360 0.000 2.389 567 E HA -0.279 4.071 4.350 0.000 0.000 0.243 567 E C 0.112 176.380 176.600 -0.554 0.000 1.154 567 E CA 1.316 57.495 56.400 -0.370 0.000 0.723 567 E CB -0.761 28.749 29.700 -0.318 0.000 1.261 567 E HN 0.746 nan 8.360 nan 0.000 0.390 568 K N -0.896 119.197 120.400 -0.513 0.000 1.480 568 K HA -0.022 4.298 4.320 0.000 0.000 0.089 568 K C -0.018 176.386 176.600 -0.327 0.000 2.329 568 K CA 0.912 56.882 56.287 -0.530 0.000 1.050 568 K CB -0.136 31.790 32.500 -0.956 0.000 2.578 568 K HN 0.237 nan 8.250 nan 0.000 0.366 569 Q N 0.474 120.093 119.800 -0.302 0.000 0.850 569 Q HA -0.229 4.111 4.340 0.000 0.000 0.309 569 Q C -1.173 174.772 176.000 -0.092 0.000 1.059 569 Q CA 2.169 57.873 55.803 -0.165 0.000 0.524 569 Q CB -1.578 27.093 28.738 -0.110 0.000 5.020 569 Q HN 0.595 nan 8.270 nan 0.000 0.398 570 E N -0.338 119.854 120.200 -0.013 0.000 7.519 570 E HA -0.144 4.206 4.350 0.000 0.000 0.462 570 E C -0.537 176.154 176.600 0.151 0.000 0.413 570 E CA 1.052 57.501 56.400 0.083 0.000 0.763 570 E CB -1.311 28.483 29.700 0.156 0.000 0.955 570 E HN 0.642 nan 8.360 nan 0.000 0.355 571 I N -1.819 118.863 120.570 0.187 0.000 3.108 571 I HA 0.771 4.941 4.170 0.000 0.000 0.312 571 I C -0.515 175.730 176.117 0.214 0.000 1.095 571 I CA -1.248 60.197 61.300 0.241 0.000 1.000 571 I CB 2.400 40.457 38.000 0.095 0.000 1.229 571 I HN 0.398 nan 8.210 nan 0.000 0.454 572 S N 1.810 117.585 115.700 0.125 0.000 2.519 572 S HA 0.727 5.198 4.470 0.000 0.000 0.309 572 S C -1.002 173.574 174.600 -0.040 0.000 1.100 572 S CA -0.446 57.727 58.200 -0.046 0.000 1.059 572 S CB 1.424 64.466 63.200 -0.263 0.000 1.008 572 S HN 0.454 nan 8.310 nan 0.000 0.478 573 V N 4.093 123.979 119.914 -0.046 0.000 2.447 573 V HA 0.785 4.905 4.120 0.000 0.000 0.292 573 V C 0.427 176.493 176.094 -0.047 0.000 1.021 573 V CA -0.422 61.858 62.300 -0.034 0.000 0.850 573 V CB 1.274 33.078 31.823 -0.031 0.000 1.005 573 V HN 0.924 nan 8.190 nan 0.000 0.426 574 G N 2.601 111.384 108.800 -0.028 0.000 2.620 574 G HA2 0.746 4.706 3.960 0.000 0.000 0.301 574 G HA3 0.746 4.706 3.960 0.000 0.000 0.301 574 G C -0.785 174.097 174.900 -0.030 0.000 1.347 574 G CA -0.421 44.662 45.100 -0.028 0.000 0.971 574 G HN 0.831 nan 8.290 nan 0.000 0.488 575 S N 0.353 116.034 115.700 -0.031 0.000 2.526 575 S HA 0.773 5.243 4.470 0.000 0.000 0.293 575 S C -0.607 173.960 174.600 -0.055 0.000 1.092 575 S CA -0.794 57.378 58.200 -0.046 0.000 0.980 575 S CB 1.682 64.855 63.200 -0.046 0.000 1.048 575 S HN 0.567 nan 8.310 nan 0.000 0.483 576 I N 2.544 123.069 120.570 -0.075 0.000 2.377 576 I HA 0.407 4.577 4.170 0.000 0.000 0.293 576 I C -0.575 175.475 176.117 -0.112 0.000 0.987 576 I CA -0.827 60.423 61.300 -0.084 0.000 1.185 576 I CB 1.481 39.434 38.000 -0.078 0.000 1.341 576 I HN 0.610 nan 8.210 nan 0.000 0.455 577 N N 7.758 126.377 118.700 -0.136 0.000 2.626 577 N HA 0.357 5.097 4.740 0.000 0.000 0.249 577 N C -0.911 174.466 175.510 -0.221 0.000 1.021 577 N CA -0.375 52.571 53.050 -0.174 0.000 0.886 577 N CB 1.843 40.218 38.487 -0.186 0.000 1.149 577 N HN 0.464 nan 8.380 nan 0.000 0.517 578 L N 2.034 123.155 121.223 -0.170 0.000 2.356 578 L HA 0.323 4.663 4.340 0.000 0.000 0.282 578 L C 0.018 176.820 176.870 -0.113 0.000 1.132 578 L CA -0.620 54.139 54.840 -0.136 0.000 0.923 578 L CB 0.296 42.300 42.059 -0.092 0.000 1.278 578 L HN 0.019 nan 8.230 nan 0.000 0.436 579 V N 1.645 121.470 119.914 -0.149 0.000 2.368 579 V HA 0.080 4.201 4.120 0.000 0.000 0.266 579 V C 0.283 176.429 176.094 0.087 0.000 1.045 579 V CA -0.380 61.901 62.300 -0.032 0.000 0.899 579 V CB 1.334 33.125 31.823 -0.054 0.000 1.006 579 V HN 0.554 nan 8.190 nan 0.000 0.470 580 D N 5.830 126.290 120.400 0.100 0.000 2.524 580 D HA 0.240 4.880 4.640 0.000 0.000 0.222 580 D C 0.308 176.703 176.300 0.158 0.000 1.142 580 D CA -0.242 53.824 54.000 0.110 0.000 0.973 580 D CB 0.251 41.093 40.800 0.070 0.000 1.025 580 D HN 0.416 nan 8.370 nan 0.000 0.519 581 L N 1.363 122.716 121.223 0.217 0.000 2.489 581 L HA 0.085 4.425 4.340 0.000 0.000 0.285 581 L C 1.303 178.273 176.870 0.166 0.000 1.259 581 L CA -0.226 54.782 54.840 0.279 0.000 0.828 581 L CB 0.240 42.445 42.059 0.243 0.000 1.094 581 L HN 0.328 nan 8.230 nan 0.000 0.524 582 A N 1.296 124.224 122.820 0.180 0.000 2.327 582 A HA 0.477 4.797 4.320 0.000 0.000 0.255 582 A C 0.494 178.009 177.584 -0.115 0.000 1.099 582 A CA 0.071 52.065 52.037 -0.072 0.000 0.801 582 A CB 0.040 18.863 19.000 -0.295 0.000 1.062 582 A HN 0.793 nan 8.150 nan 0.000 0.496 583 G N -0.315 108.407 108.800 -0.129 0.000 2.398 583 G HA2 0.365 4.325 3.960 0.000 0.000 0.246 583 G HA3 0.365 4.325 3.960 0.000 0.000 0.246 583 G C 0.908 175.691 174.900 -0.196 0.000 1.289 583 G CA 0.403 45.414 45.100 -0.148 0.000 0.869 583 G HN 1.348 nan 8.290 nan 0.000 0.543 584 S N 0.912 116.446 115.700 -0.275 0.000 2.603 584 S HA 0.027 4.497 4.470 0.000 0.000 0.220 584 S C 0.982 175.508 174.600 -0.122 0.000 0.967 584 S CA 0.063 58.099 58.200 -0.273 0.000 0.920 584 S CB -0.206 62.715 63.200 -0.465 0.000 0.773 584 S HN 0.776 nan 8.310 nan 0.000 0.529 585 E N 1.664 121.813 120.200 -0.085 0.000 2.718 585 E HA 0.348 4.698 4.350 0.000 0.000 0.263 585 E C -0.245 176.337 176.600 -0.030 0.000 1.434 585 E CA -0.244 56.133 56.400 -0.038 0.000 1.106 585 E CB 0.059 29.746 29.700 -0.021 0.000 1.029 585 E HN 0.155 nan 8.360 nan 0.000 0.631 586 S N -0.175 115.519 115.700 -0.011 0.000 2.740 586 S HA 0.497 4.967 4.470 0.000 0.000 0.300 586 S C -2.066 172.533 174.600 -0.002 0.000 1.147 586 S CA -1.021 57.174 58.200 -0.007 0.000 0.871 586 S CB 0.921 64.123 63.200 0.004 0.000 1.173 586 S HN 0.614 nan 8.310 nan 0.000 0.510 600 N N 0.444 119.122 118.700 -0.036 0.000 2.571 600 N HA -0.082 4.658 4.740 0.000 0.000 0.189 600 N C 1.513 177.031 175.510 0.014 0.000 1.154 600 N CA 0.494 53.538 53.050 -0.011 0.000 0.907 600 N CB -0.271 38.204 38.487 -0.021 0.000 0.977 600 N HN 0.290 nan 8.380 nan 0.000 0.449 601 R N 0.659 121.170 120.500 0.017 0.000 2.096 601 R HA -0.031 4.309 4.340 0.000 0.000 0.240 601 R C 2.120 178.444 176.300 0.039 0.000 1.139 601 R CA 1.763 57.878 56.100 0.024 0.000 0.952 601 R CB -0.482 29.834 30.300 0.027 0.000 0.854 601 R HN -0.013 nan 8.270 nan 0.000 0.436 602 S N -0.077 115.671 115.700 0.080 0.000 2.325 602 S HA -0.041 4.429 4.470 0.000 0.000 0.213 602 S C 1.590 176.217 174.600 0.045 0.000 1.031 602 S CA 0.836 59.087 58.200 0.086 0.000 0.984 602 S CB -0.545 62.766 63.200 0.185 0.000 0.939 602 S HN 0.246 nan 8.310 nan 0.000 0.438 603 L N 2.009 123.295 121.223 0.105 0.000 2.054 603 L HA -0.193 4.147 4.340 0.000 0.000 0.220 603 L C 2.519 179.374 176.870 -0.024 0.000 1.081 603 L CA 2.287 57.152 54.840 0.042 0.000 0.780 603 L CB -1.395 40.696 42.059 0.054 0.000 0.893 603 L HN 0.390 nan 8.230 nan 0.000 0.438 604 S N -1.624 114.066 115.700 -0.016 0.000 2.345 604 S HA -0.166 4.304 4.470 0.000 0.000 0.220 604 S C 1.900 176.475 174.600 -0.042 0.000 1.031 604 S CA 1.057 59.238 58.200 -0.033 0.000 0.996 604 S CB -0.282 62.910 63.200 -0.014 0.000 0.882 604 S HN 0.508 nan 8.310 nan 0.000 0.445 605 E N 1.444 121.630 120.200 -0.023 0.000 2.097 605 E HA -0.125 4.225 4.350 0.000 0.000 0.196 605 E C 2.093 178.669 176.600 -0.039 0.000 1.000 605 E CA 0.973 57.360 56.400 -0.022 0.000 0.804 605 E CB -0.757 28.943 29.700 -0.000 0.000 0.740 605 E HN 0.469 nan 8.360 nan 0.000 0.454 606 L N 1.077 122.264 121.223 -0.060 0.000 2.043 606 L HA -0.202 4.138 4.340 0.000 0.000 0.212 606 L C 2.053 178.846 176.870 -0.127 0.000 1.075 606 L CA 1.991 56.772 54.840 -0.098 0.000 0.752 606 L CB -1.113 40.849 42.059 -0.161 0.000 0.891 606 L HN 0.143 nan 8.230 nan 0.000 0.432 607 T N 0.772 115.230 114.554 -0.160 0.000 2.674 607 T HA -0.151 4.199 4.350 0.000 0.000 0.265 607 T C 1.696 176.402 174.700 0.009 0.000 1.039 607 T CA 1.584 63.594 62.100 -0.151 0.000 1.150 607 T CB -0.127 68.591 68.868 -0.250 0.000 0.864 607 T HN 0.449 nan 8.240 nan 0.000 0.427 608 N N 0.975 119.665 118.700 -0.017 0.000 2.018 608 N HA -0.106 4.634 4.740 0.000 0.000 0.196 608 N C 2.033 177.523 175.510 -0.033 0.000 1.043 608 N CA 1.073 54.117 53.050 -0.011 0.000 0.856 608 N CB -0.971 37.499 38.487 -0.027 0.000 1.042 608 N HN 0.181 nan 8.380 nan 0.000 0.423 609 V N 2.884 122.761 119.914 -0.062 0.000 2.278 609 V HA -0.249 3.871 4.120 0.000 0.000 0.251 609 V C 2.453 178.511 176.094 -0.060 0.000 1.062 609 V CA 1.389 63.625 62.300 -0.107 0.000 1.038 609 V CB -0.486 31.283 31.823 -0.089 0.000 0.646 609 V HN 0.262 nan 8.190 nan 0.000 0.447 610 I N -0.513 120.051 120.570 -0.011 0.000 2.127 610 I HA -0.284 3.886 4.170 0.000 0.000 0.241 610 I C 2.420 178.536 176.117 -0.001 0.000 1.075 610 I CA 1.981 63.290 61.300 0.015 0.000 1.334 610 I CB -0.860 37.182 38.000 0.071 0.000 1.040 610 I HN 0.303 nan 8.210 nan 0.000 0.405 611 L N 0.875 122.109 121.223 0.018 0.000 2.046 611 L HA -0.175 4.165 4.340 0.000 0.000 0.208 611 L C 2.889 179.738 176.870 -0.036 0.000 1.077 611 L CA 1.292 56.121 54.840 -0.020 0.000 0.747 611 L CB -0.818 41.244 42.059 0.005 0.000 0.896 611 L HN 0.226 nan 8.230 nan 0.000 0.432 612 A N 0.094 122.888 122.820 -0.042 0.000 2.032 612 A HA -0.169 4.151 4.320 0.000 0.000 0.221 612 A C 2.257 179.805 177.584 -0.061 0.000 1.165 612 A CA 1.506 53.507 52.037 -0.060 0.000 0.645 612 A CB -0.555 18.390 19.000 -0.092 0.000 0.807 612 A HN 0.386 nan 8.150 nan 0.000 0.453 613 L N -1.120 120.073 121.223 -0.051 0.000 2.034 613 L HA -0.068 4.272 4.340 0.000 0.000 0.203 613 L C 2.397 179.250 176.870 -0.028 0.000 1.074 613 L CA 0.830 55.653 54.840 -0.029 0.000 0.748 613 L CB -0.629 41.432 42.059 0.004 0.000 0.905 613 L HN 0.318 nan 8.230 nan 0.000 0.439 614 L N -0.150 121.050 121.223 -0.037 0.000 2.197 614 L HA -0.275 4.065 4.340 0.000 0.000 0.215 614 L C 1.910 178.753 176.870 -0.044 0.000 1.095 614 L CA 1.305 56.117 54.840 -0.047 0.000 0.764 614 L CB -0.498 41.519 42.059 -0.070 0.000 0.897 614 L HN 0.452 nan 8.230 nan 0.000 0.436 615 Q N -0.503 119.272 119.800 -0.042 0.000 2.222 615 Q HA 0.042 4.382 4.340 0.000 0.000 0.206 615 Q C 0.122 176.101 176.000 -0.035 0.000 0.877 615 Q CA -0.319 55.461 55.803 -0.039 0.000 0.958 615 Q CB 0.453 29.169 28.738 -0.038 0.000 1.075 615 Q HN 0.153 nan 8.270 nan 0.000 0.483 616 K N 0.475 120.856 120.400 -0.032 0.000 3.013 616 K HA -0.265 4.055 4.320 0.000 0.000 0.275 616 K C 0.059 176.635 176.600 -0.041 0.000 1.086 616 K CA 0.852 57.120 56.287 -0.030 0.000 0.814 616 K CB -1.805 30.679 32.500 -0.027 0.000 1.212 616 K HN 0.583 nan 8.250 nan 0.000 0.468 617 Q N 0.631 120.404 119.800 -0.045 0.000 2.342 617 Q HA -0.132 4.208 4.340 0.000 0.000 0.330 617 Q C 0.690 176.644 176.000 -0.076 0.000 1.117 617 Q CA 0.843 56.614 55.803 -0.052 0.000 1.010 617 Q CB 0.545 29.254 28.738 -0.048 0.000 1.204 617 Q HN 0.096 nan 8.270 nan 0.000 0.400 618 D N 1.019 121.359 120.400 -0.100 0.000 2.097 618 D HA -0.103 4.538 4.640 0.000 0.000 0.195 618 D C -0.221 175.878 176.300 -0.335 0.000 0.989 618 D CA 1.447 55.322 54.000 -0.208 0.000 0.827 618 D CB 0.180 40.848 40.800 -0.221 0.000 0.966 618 D HN 0.398 nan 8.370 nan 0.000 0.456 619 H N -0.289 118.759 119.070 -0.037 0.000 2.547 619 H HA 0.280 4.836 4.556 0.000 0.000 0.342 619 H C -0.359 174.907 175.328 -0.104 0.000 1.048 619 H CA -0.703 55.315 56.048 -0.051 0.000 1.204 619 H CB 1.050 30.790 29.762 -0.037 0.000 1.493 619 H HN -0.095 nan 8.280 nan 0.000 0.511 620 I N 5.549 126.108 120.570 -0.019 0.000 2.336 620 I HA 0.170 4.340 4.170 0.000 0.000 0.292 620 I C -1.803 174.152 176.117 -0.270 0.000 0.991 620 I CA -2.874 58.261 61.300 -0.274 0.000 1.227 620 I CB 1.298 38.904 38.000 -0.656 0.000 1.366 620 I HN 0.343 nan 8.210 nan 0.000 0.466 621 P HA 0.137 nan 4.420 nan 0.000 0.218 621 P C 0.608 177.854 177.300 -0.090 0.000 1.793 621 P CA -0.112 62.915 63.100 -0.122 0.000 0.941 621 P CB -0.228 31.423 31.700 -0.082 0.000 1.919 622 Y N 1.139 121.428 120.300 -0.019 0.000 2.207 622 Y HA -0.136 4.414 4.550 0.000 0.000 0.287 622 Y C 2.267 178.126 175.900 -0.069 0.000 1.156 622 Y CA 0.869 58.958 58.100 -0.018 0.000 1.182 622 Y CB -0.140 38.318 38.460 -0.003 0.000 0.979 622 Y HN 0.075 nan 8.280 nan 0.000 0.521 623 R N 0.412 120.914 120.500 0.004 0.000 2.363 623 R HA -0.006 4.334 4.340 0.000 0.000 0.236 623 R C 0.593 176.864 176.300 -0.048 0.000 0.966 623 R CA 0.063 56.070 56.100 -0.156 0.000 1.100 623 R CB -0.284 29.836 30.300 -0.300 0.000 1.125 623 R HN 0.344 nan 8.270 nan 0.000 0.514 624 N N 0.080 118.779 118.700 -0.002 0.000 2.412 624 N HA -0.043 4.697 4.740 0.000 0.000 0.184 624 N C -0.506 175.020 175.510 0.026 0.000 1.101 624 N CA 0.206 53.258 53.050 0.002 0.000 0.881 624 N CB 0.642 39.123 38.487 -0.009 0.000 0.969 624 N HN 0.110 nan 8.380 nan 0.000 0.459 625 S N -1.887 113.845 115.700 0.054 0.000 2.533 625 S HA 0.397 4.867 4.470 0.000 0.000 0.271 625 S C 0.274 174.938 174.600 0.107 0.000 1.143 625 S CA -0.838 57.404 58.200 0.069 0.000 0.891 625 S CB 1.777 65.010 63.200 0.055 0.000 1.105 625 S HN -0.246 nan 8.310 nan 0.000 0.468 626 K N 0.766 121.227 120.400 0.100 0.000 2.127 626 K HA -0.016 4.304 4.320 0.000 0.000 0.208 626 K C 1.699 178.361 176.600 0.103 0.000 1.047 626 K CA 1.762 58.112 56.287 0.105 0.000 0.927 626 K CB -0.598 31.944 32.500 0.070 0.000 0.716 626 K HN 0.607 nan 8.250 nan 0.000 0.450 627 L N 0.248 121.522 121.223 0.085 0.000 2.156 627 L HA -0.088 4.252 4.340 0.000 0.000 0.208 627 L C 1.826 178.757 176.870 0.102 0.000 1.095 627 L CA 1.975 56.850 54.840 0.057 0.000 0.770 627 L CB -0.732 41.294 42.059 -0.055 0.000 0.914 627 L HN 0.410 nan 8.230 nan 0.000 0.439 628 T N -4.966 109.669 114.554 0.134 0.000 3.014 628 T HA -0.145 4.205 4.350 0.000 0.000 0.263 628 T C 1.889 176.748 174.700 0.265 0.000 1.078 628 T CA 1.166 63.393 62.100 0.212 0.000 1.135 628 T CB -0.695 68.298 68.868 0.208 0.000 0.895 628 T HN 0.559 nan 8.240 nan 0.000 0.480 629 H N 0.323 119.450 119.070 0.096 0.000 2.326 629 H HA 0.074 4.630 4.556 0.000 0.000 0.301 629 H C 2.233 177.562 175.328 0.001 0.000 1.081 629 H CA 0.935 57.016 56.048 0.055 0.000 1.334 629 H CB -0.088 29.699 29.762 0.041 0.000 1.385 629 H HN 0.224 nan 8.280 nan 0.000 0.504 630 L N 0.846 122.121 121.223 0.087 0.000 2.081 630 L HA -0.164 4.176 4.340 0.000 0.000 0.212 630 L C 1.688 178.551 176.870 -0.012 0.000 1.080 630 L CA 1.559 56.379 54.840 -0.034 0.000 0.754 630 L CB -0.257 41.788 42.059 -0.023 0.000 0.893 630 L HN 0.344 nan 8.230 nan 0.000 0.433 631 L N -1.556 119.690 121.223 0.038 0.000 2.607 631 L HA 0.066 4.406 4.340 0.000 0.000 0.228 631 L C 2.182 179.031 176.870 -0.035 0.000 1.123 631 L CA 0.076 54.932 54.840 0.027 0.000 0.890 631 L CB -0.238 41.887 42.059 0.111 0.000 1.103 631 L HN 0.358 nan 8.230 nan 0.000 0.468 632 M N 1.933 121.460 119.600 -0.121 0.000 2.147 632 M HA -0.212 4.268 4.480 0.000 0.000 0.253 632 M C -0.774 175.260 176.300 -0.445 0.000 1.075 632 M CA 2.424 57.386 55.300 -0.565 0.000 1.085 632 M CB -0.812 31.475 32.600 -0.523 0.000 1.305 632 M HN 0.010 nan 8.290 nan 0.000 0.409 633 P HA 0.027 nan 4.420 nan 0.000 0.239 633 P C 0.003 177.264 177.300 -0.064 0.000 1.184 633 P CA 1.028 64.052 63.100 -0.126 0.000 0.760 633 P CB 0.088 31.741 31.700 -0.077 0.000 0.884 634 S N -0.952 114.722 115.700 -0.042 0.000 2.846 634 S HA 0.321 4.791 4.470 0.000 0.000 0.249 634 S C 0.941 175.583 174.600 0.069 0.000 1.028 634 S CA -0.264 57.943 58.200 0.011 0.000 1.043 634 S CB 0.055 63.253 63.200 -0.004 0.000 0.990 634 S HN 0.095 nan 8.310 nan 0.000 0.564 635 L N 0.353 121.629 121.223 0.089 0.000 3.086 635 L HA 0.358 4.698 4.340 0.000 0.000 0.274 635 L C 1.695 178.679 176.870 0.189 0.000 1.184 635 L CA -0.217 54.735 54.840 0.186 0.000 1.002 635 L CB -0.081 42.171 42.059 0.321 0.000 1.383 635 L HN 0.364 nan 8.230 nan 0.000 0.582 636 G N 0.395 109.261 108.800 0.110 0.000 2.199 636 G HA2 0.066 4.027 3.960 0.000 0.000 0.364 636 G HA3 0.066 4.027 3.960 0.000 0.000 0.364 636 G C 1.070 176.034 174.900 0.107 0.000 1.465 636 G CA 0.491 45.655 45.100 0.107 0.000 1.049 636 G HN 0.260 nan 8.290 nan 0.000 0.522 637 G N -0.246 108.603 108.800 0.082 0.000 2.607 637 G HA2 -0.124 3.836 3.960 0.000 0.000 0.215 637 G HA3 -0.124 3.836 3.960 0.000 0.000 0.215 637 G C 1.417 176.369 174.900 0.087 0.000 1.275 637 G CA 0.717 45.862 45.100 0.075 0.000 0.842 637 G HN 0.482 nan 8.290 nan 0.000 0.555 638 N N 1.339 120.106 118.700 0.112 0.000 2.550 638 N HA 0.007 4.747 4.740 0.000 0.000 0.186 638 N C 0.804 176.444 175.510 0.218 0.000 1.110 638 N CA 0.225 53.393 53.050 0.197 0.000 0.912 638 N CB -0.036 38.642 38.487 0.318 0.000 0.968 638 N HN 0.150 nan 8.380 nan 0.000 0.448 639 S N 0.921 116.708 115.700 0.145 0.000 2.573 639 S HA 0.162 4.633 4.470 0.000 0.000 0.277 639 S C 0.431 175.078 174.600 0.078 0.000 1.346 639 S CA 0.074 58.347 58.200 0.121 0.000 1.034 639 S CB 0.821 64.075 63.200 0.089 0.000 0.879 639 S HN 0.124 nan 8.310 nan 0.000 0.528 640 K N 1.280 121.710 120.400 0.051 0.000 2.345 640 K HA 0.531 4.851 4.320 0.000 0.000 0.255 640 K C -0.940 175.673 176.600 0.021 0.000 0.934 640 K CA -0.350 55.944 56.287 0.011 0.000 0.801 640 K CB 2.006 34.490 32.500 -0.027 0.000 1.137 640 K HN 0.426 nan 8.250 nan 0.000 0.424 641 T N 2.952 117.517 114.554 0.020 0.000 2.841 641 T HA 0.427 4.777 4.350 0.000 0.000 0.285 641 T C -1.004 173.687 174.700 -0.014 0.000 0.991 641 T CA -0.653 61.481 62.100 0.058 0.000 0.966 641 T CB 0.786 69.738 68.868 0.141 0.000 0.962 641 T HN 0.138 nan 8.240 nan 0.000 0.438 642 L N 3.223 124.445 121.223 -0.001 0.000 2.375 642 L HA 0.843 5.183 4.340 0.000 0.000 0.268 642 L C -0.358 176.501 176.870 -0.018 0.000 1.058 642 L CA -0.628 54.125 54.840 -0.146 0.000 0.803 642 L CB 1.559 43.572 42.059 -0.076 0.000 1.212 642 L HN 0.689 nan 8.230 nan 0.000 0.451 643 M N 2.990 122.436 119.600 -0.256 0.000 2.265 643 M HA 0.464 4.944 4.480 0.000 0.000 0.251 643 M C -2.186 174.053 176.300 -0.103 0.000 1.005 643 M CA -0.184 55.118 55.300 0.004 0.000 0.998 643 M CB 1.072 33.659 32.600 -0.021 0.000 2.070 643 M HN 0.181 nan 8.290 nan 0.000 0.476 644 F N 5.569 125.635 119.950 0.194 0.000 2.415 644 F HA 0.654 5.181 4.527 0.000 0.000 0.348 644 F C -0.067 175.840 175.800 0.179 0.000 1.119 644 F CA -0.683 57.432 58.000 0.191 0.000 1.069 644 F CB 1.223 40.322 39.000 0.164 0.000 1.124 644 F HN 0.381 nan 8.300 nan 0.000 0.472 645 I N 3.659 124.408 120.570 0.298 0.000 2.328 645 I HA 0.246 4.416 4.170 0.000 0.000 0.287 645 I C -0.676 175.542 176.117 0.169 0.000 1.012 645 I CA -0.731 60.717 61.300 0.247 0.000 1.195 645 I CB 0.725 38.821 38.000 0.161 0.000 1.350 645 I HN 0.548 nan 8.210 nan 0.000 0.464 646 N N 5.335 124.140 118.700 0.174 0.000 2.487 646 N HA 0.687 5.427 4.740 0.000 0.000 0.292 646 N C -0.559 174.970 175.510 0.031 0.000 1.108 646 N CA -0.493 52.598 53.050 0.068 0.000 0.956 646 N CB 2.192 40.710 38.487 0.052 0.000 1.176 646 N HN 0.426 nan 8.380 nan 0.000 0.484 647 V N -2.073 117.812 119.914 -0.049 0.000 2.971 647 V HA 0.650 4.770 4.120 0.000 0.000 0.309 647 V C -0.443 175.568 176.094 -0.138 0.000 1.130 647 V CA -0.968 61.300 62.300 -0.053 0.000 0.964 647 V CB 1.887 33.690 31.823 -0.033 0.000 1.029 647 V HN 0.551 nan 8.190 nan 0.000 0.427 648 S N 3.669 119.315 115.700 -0.090 0.000 2.499 648 S HA 0.525 4.995 4.470 0.000 0.000 0.279 648 S C -2.196 172.274 174.600 -0.217 0.000 1.219 648 S CA -0.932 57.125 58.200 -0.238 0.000 1.062 648 S CB 1.467 64.596 63.200 -0.118 0.000 0.978 648 S HN 0.852 nan 8.310 nan 0.000 0.489 649 P HA 0.204 nan 4.420 nan 0.000 0.237 649 P C -1.013 176.309 177.300 0.037 0.000 1.723 649 P CA 0.130 63.225 63.100 -0.008 0.000 0.882 649 P CB -0.752 30.847 31.700 -0.168 0.000 1.810 650 F N -0.466 119.697 119.950 0.355 0.000 2.529 650 F HA 0.287 4.814 4.527 0.000 0.000 0.320 650 F C 1.887 177.827 175.800 0.232 0.000 1.118 650 F CA -1.145 56.999 58.000 0.240 0.000 0.915 650 F CB 2.017 41.113 39.000 0.160 0.000 1.161 650 F HN -0.158 nan 8.300 nan 0.000 0.445 651 Q N 2.175 122.204 119.800 0.382 0.000 2.062 651 Q HA -0.262 4.078 4.340 0.000 0.000 0.209 651 Q C 1.868 178.024 176.000 0.260 0.000 0.996 651 Q CA 2.739 58.685 55.803 0.238 0.000 0.859 651 Q CB -0.254 28.544 28.738 0.101 0.000 0.920 651 Q HN 0.744 nan 8.270 nan 0.000 0.415 652 D N -0.953 119.576 120.400 0.216 0.000 2.182 652 D HA -0.182 4.458 4.640 0.000 0.000 0.201 652 D C 1.787 178.222 176.300 0.225 0.000 0.986 652 D CA 1.461 55.569 54.000 0.180 0.000 0.847 652 D CB -0.920 39.951 40.800 0.119 0.000 0.942 652 D HN 0.401 nan 8.370 nan 0.000 0.467 653 C N 0.020 119.487 119.300 0.279 0.000 2.508 653 C HA -0.031 4.430 4.460 0.000 0.000 0.280 653 C C 2.214 177.349 174.990 0.242 0.000 1.262 653 C CA 0.269 59.430 59.018 0.239 0.000 1.706 653 C CB -1.512 26.381 27.740 0.255 0.000 2.078 653 C HN 0.356 nan 8.230 nan 0.000 0.480 654 F N 1.709 121.756 119.950 0.162 0.000 2.282 654 F HA -0.492 4.035 4.527 0.000 0.000 0.265 654 F C 2.357 178.227 175.800 0.116 0.000 1.139 654 F CA 2.761 60.839 58.000 0.129 0.000 1.505 654 F CB -1.022 38.026 39.000 0.080 0.000 0.829 654 F HN 0.368 nan 8.300 nan 0.000 0.496 655 Q N -0.816 119.058 119.800 0.123 0.000 2.268 655 Q HA -0.252 4.088 4.340 0.000 0.000 0.210 655 Q C 2.029 177.989 176.000 -0.066 0.000 0.988 655 Q CA 1.835 57.643 55.803 0.008 0.000 0.883 655 Q CB -0.276 28.569 28.738 0.178 0.000 0.911 655 Q HN 0.630 nan 8.270 nan 0.000 0.430 656 E N -0.386 119.805 120.200 -0.016 0.000 2.065 656 E HA -0.006 4.344 4.350 0.000 0.000 0.191 656 E C 2.124 178.710 176.600 -0.022 0.000 0.960 656 E CA 0.346 56.747 56.400 0.002 0.000 0.824 656 E CB -0.270 29.453 29.700 0.039 0.000 0.793 656 E HN 0.076 nan 8.360 nan 0.000 0.459 657 S N 1.032 116.730 115.700 -0.004 0.000 2.399 657 S HA -0.220 4.250 4.470 0.000 0.000 0.235 657 S C 2.224 176.796 174.600 -0.046 0.000 1.063 657 S CA 1.887 60.106 58.200 0.031 0.000 1.070 657 S CB -0.486 62.797 63.200 0.138 0.000 0.904 657 S HN 0.307 nan 8.310 nan 0.000 0.456 658 V N -0.097 119.696 119.914 -0.202 0.000 2.307 658 V HA -0.139 3.981 4.120 0.000 0.000 0.245 658 V C 1.920 177.961 176.094 -0.088 0.000 1.045 658 V CA 1.786 63.986 62.300 -0.166 0.000 1.024 658 V CB -0.869 30.792 31.823 -0.269 0.000 0.651 658 V HN 0.381 nan 8.190 nan 0.000 0.449 659 K N 1.326 121.700 120.400 -0.044 0.000 2.044 659 K HA -0.146 4.174 4.320 0.000 0.000 0.210 659 K C 2.435 179.070 176.600 0.057 0.000 1.049 659 K CA 2.056 58.356 56.287 0.021 0.000 0.927 659 K CB -0.580 31.940 32.500 0.035 0.000 0.713 659 K HN 0.574 nan 8.250 nan 0.000 0.443 660 S N 1.526 117.273 115.700 0.078 0.000 2.383 660 S HA -0.120 4.350 4.470 0.000 0.000 0.229 660 S C 1.977 176.627 174.600 0.085 0.000 1.030 660 S CA 1.197 59.507 58.200 0.184 0.000 1.002 660 S CB -0.264 63.053 63.200 0.196 0.000 0.829 660 S HN 0.194 nan 8.310 nan 0.000 0.467 661 L N 0.695 121.844 121.223 -0.123 0.000 2.131 661 L HA 0.044 4.384 4.340 0.000 0.000 0.206 661 L C 2.664 179.260 176.870 -0.456 0.000 1.087 661 L CA 0.794 55.389 54.840 -0.409 0.000 0.767 661 L CB -0.430 40.996 42.059 -1.054 0.000 0.917 661 L HN 0.162 nan 8.230 nan 0.000 0.441 662 R N -0.262 120.079 120.500 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0.628 665 A CB -0.825 18.319 19.000 0.240 0.000 0.816 665 A HN 0.926 nan 8.150 nan 0.000 0.444 666 S N -0.568 115.052 115.700 -0.134 0.000 2.447 666 S HA -0.060 4.410 4.470 0.000 0.000 0.233 666 S C 1.688 176.161 174.600 -0.212 0.000 1.006 666 S CA 1.151 59.276 58.200 -0.125 0.000 0.957 666 S CB -0.627 62.536 63.200 -0.062 0.000 0.773 666 S HN 0.191 nan 8.310 nan 0.000 0.507 667 V N 4.414 124.106 119.914 -0.370 0.000 2.221 667 V HA -0.212 3.908 4.120 0.000 0.000 0.240 667 V C 2.509 178.458 176.094 -0.241 0.000 1.041 667 V CA 2.215 64.284 62.300 -0.386 0.000 0.991 667 V CB -1.276 30.199 31.823 -0.581 0.000 0.634 667 V HN 0.782 nan 8.190 nan 0.000 0.450 668 N N 1.234 119.795 118.700 -0.231 0.000 2.503 668 N HA -0.187 4.554 4.740 0.000 0.000 0.189 668 N C 1.509 176.945 175.510 -0.123 0.000 1.048 668 N CA 1.496 54.447 53.050 -0.165 0.000 0.905 668 N CB -0.586 37.801 38.487 -0.167 0.000 0.951 668 N HN 0.533 nan 8.380 nan 0.000 0.446 669 S N -1.411 114.218 115.700 -0.118 0.000 2.489 669 S HA 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