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 2qa8_1_B DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLEXAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYXXXXX XXXXXEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLSDLLLEML DAHRL 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.626 174.600 0.043 0.000 1.055 305 S CA 0.000 58.224 58.200 0.040 0.000 1.107 305 S CB 0.000 63.227 63.200 0.045 0.000 0.593 306 L N 0.976 122.215 121.223 0.026 0.000 2.554 306 L HA 0.330 4.554 4.340 -0.192 0.000 0.226 306 L C 2.374 179.251 176.870 0.011 0.000 1.137 306 L CA 1.215 56.062 54.840 0.013 0.000 0.863 306 L CB -1.576 40.486 42.059 0.004 0.000 0.985 306 L HN 0.587 nan 8.230 nan 0.000 0.451 307 A N -0.464 122.370 122.820 0.024 0.000 2.067 307 A HA -0.069 4.136 4.320 -0.192 0.000 0.219 307 A C 2.032 179.611 177.584 -0.008 0.000 1.158 307 A CA 0.759 52.800 52.037 0.006 0.000 0.661 307 A CB -0.359 18.650 19.000 0.015 0.000 0.801 307 A HN 0.390 nan 8.150 nan 0.000 0.452 308 L N -0.144 121.083 121.223 0.006 0.000 2.627 308 L HA 0.044 4.269 4.340 -0.192 0.000 0.233 308 L C 1.367 178.231 176.870 -0.010 0.000 1.144 308 L CA 0.395 55.232 54.840 -0.005 0.000 0.892 308 L CB 0.006 42.073 42.059 0.013 0.000 1.039 308 L HN 0.300 nan 8.230 nan 0.000 0.442 309 S N -1.070 114.624 115.700 -0.011 0.000 2.520 309 S HA 0.247 4.601 4.470 -0.192 0.000 0.219 309 S C 0.733 175.319 174.600 -0.024 0.000 1.028 309 S CA -0.415 57.777 58.200 -0.014 0.000 0.921 309 S CB 0.413 63.608 63.200 -0.008 0.000 0.844 309 S HN 0.141 nan 8.310 nan 0.000 0.495 310 L N 3.574 124.780 121.223 -0.030 0.000 2.490 310 L HA 0.126 4.351 4.340 -0.192 0.000 0.274 310 L C 1.266 178.101 176.870 -0.058 0.000 1.201 310 L CA -0.278 54.538 54.840 -0.041 0.000 0.869 310 L CB 0.154 42.186 42.059 -0.044 0.000 1.123 310 L HN 0.256 nan 8.230 nan 0.000 0.484 311 T N -0.144 114.370 114.554 -0.067 0.000 2.701 311 T HA 0.211 4.446 4.350 -0.192 0.000 0.303 311 T C 1.262 175.866 174.700 -0.159 0.000 1.030 311 T CA -0.176 61.862 62.100 -0.103 0.000 1.010 311 T CB 1.062 69.874 68.868 -0.094 0.000 1.007 311 T HN 0.654 nan 8.240 nan 0.000 0.532 312 A N 0.550 123.201 122.820 -0.283 0.000 1.940 312 A HA -0.087 4.118 4.320 -0.192 0.000 0.219 312 A C 2.086 179.476 177.584 -0.324 0.000 1.176 312 A CA 1.708 53.498 52.037 -0.411 0.000 0.631 312 A CB -0.975 17.476 19.000 -0.915 0.000 0.814 312 A HN 0.896 nan 8.150 nan 0.000 0.446 313 D N -0.639 119.593 120.400 -0.280 0.000 2.149 313 D HA -0.100 4.425 4.640 -0.192 0.000 0.201 313 D C 2.216 178.486 176.300 -0.051 0.000 0.972 313 D CA 1.208 55.154 54.000 -0.089 0.000 0.835 313 D CB -0.333 40.460 40.800 -0.011 0.000 0.966 313 D HN 0.618 nan 8.370 nan 0.000 0.476 314 Q N -0.212 119.550 119.800 -0.062 0.000 2.084 314 Q HA -0.150 4.075 4.340 -0.192 0.000 0.202 314 Q C 2.102 178.077 176.000 -0.042 0.000 0.978 314 Q CA 1.099 56.877 55.803 -0.040 0.000 0.844 314 Q CB -0.113 28.602 28.738 -0.040 0.000 0.898 314 Q HN 0.178 nan 8.270 nan 0.000 0.426 315 M N 0.214 119.777 119.600 -0.061 0.000 2.065 315 M HA -0.175 4.190 4.480 -0.192 0.000 0.259 315 M C 1.944 178.219 176.300 -0.041 0.000 1.069 315 M CA 1.563 56.829 55.300 -0.057 0.000 1.110 315 M CB -0.292 32.266 32.600 -0.072 0.000 1.328 315 M HN 0.021 nan 8.290 nan 0.000 0.405 316 V N -0.789 119.106 119.914 -0.033 0.000 2.287 316 V HA -0.267 3.738 4.120 -0.192 0.000 0.248 316 V C 2.493 178.588 176.094 0.003 0.000 1.053 316 V CA 2.124 64.418 62.300 -0.009 0.000 1.027 316 V CB -1.289 30.545 31.823 0.018 0.000 0.646 316 V HN 0.624 nan 8.190 nan 0.000 0.447 317 S N -0.547 115.155 115.700 0.004 0.000 2.359 317 S HA -0.221 4.134 4.470 -0.192 0.000 0.224 317 S C 2.177 176.784 174.600 0.011 0.000 1.035 317 S CA 1.626 59.834 58.200 0.013 0.000 1.018 317 S CB -0.415 62.790 63.200 0.008 0.000 0.876 317 S HN 0.648 nan 8.310 nan 0.000 0.448 318 A N 1.085 123.903 122.820 -0.004 0.000 1.877 318 A HA -0.019 4.185 4.320 -0.192 0.000 0.216 318 A C 2.130 179.713 177.584 -0.003 0.000 1.186 318 A CA 1.405 53.437 52.037 -0.010 0.000 0.620 318 A CB -0.729 18.253 19.000 -0.030 0.000 0.822 318 A HN 0.542 nan 8.150 nan 0.000 0.443 319 L N -0.769 120.451 121.223 -0.005 0.000 2.093 319 L HA -0.116 4.109 4.340 -0.192 0.000 0.208 319 L C 2.537 179.451 176.870 0.074 0.000 1.085 319 L CA 0.759 55.612 54.840 0.023 0.000 0.755 319 L CB -0.508 41.550 42.059 -0.001 0.000 0.904 319 L HN 0.351 nan 8.230 nan 0.000 0.435 320 L N -0.576 120.678 121.223 0.052 0.000 2.046 320 L HA -0.232 3.993 4.340 -0.192 0.000 0.208 320 L C 2.276 179.197 176.870 0.086 0.000 1.077 320 L CA 1.234 56.115 54.840 0.070 0.000 0.747 320 L CB -0.570 41.523 42.059 0.056 0.000 0.896 320 L HN 0.342 nan 8.230 nan 0.000 0.432 321 D N 0.122 120.563 120.400 0.069 0.000 2.144 321 D HA -0.156 4.369 4.640 -0.192 0.000 0.199 321 D C 1.987 178.348 176.300 0.102 0.000 0.984 321 D CA 1.489 55.533 54.000 0.073 0.000 0.834 321 D CB 0.294 41.123 40.800 0.050 0.000 0.955 321 D HN 0.330 nan 8.370 nan 0.000 0.465 322 A N 0.792 123.687 122.820 0.125 0.000 2.206 322 A HA -0.054 4.151 4.320 -0.192 0.000 0.211 322 A C 0.818 178.602 177.584 0.333 0.000 1.158 322 A CA 0.225 52.381 52.037 0.198 0.000 0.761 322 A CB 0.066 19.142 19.000 0.127 0.000 0.801 322 A HN 0.000 nan 8.150 nan 0.000 0.473 323 E N 1.459 121.804 120.200 0.242 0.000 2.652 323 E HA 0.086 4.321 4.350 -0.192 0.000 0.255 323 E C -2.207 174.475 176.600 0.136 0.000 0.952 323 E CA -0.814 55.690 56.400 0.173 0.000 0.947 323 E CB 0.107 29.891 29.700 0.140 0.000 0.912 323 E HN 0.310 nan 8.360 nan 0.000 0.489 324 P HA 0.222 nan 4.420 nan 0.000 0.276 324 P C -2.276 175.026 177.300 0.003 0.000 1.252 324 P CA -1.091 62.044 63.100 0.057 0.000 0.802 324 P CB -0.122 31.573 31.700 -0.009 0.000 1.035 325 P HA 0.293 nan 4.420 nan 0.000 0.276 325 P C -0.454 176.790 177.300 -0.094 0.000 1.261 325 P CA -0.271 62.794 63.100 -0.059 0.000 0.800 325 P CB 0.724 32.382 31.700 -0.071 0.000 1.066 326 I N 0.702 121.238 120.570 -0.056 0.000 2.416 326 I HA 0.167 4.222 4.170 -0.192 0.000 0.288 326 I C 0.691 176.745 176.117 -0.105 0.000 1.051 326 I CA -0.425 60.820 61.300 -0.092 0.000 1.375 326 I CB 0.191 38.125 38.000 -0.109 0.000 1.407 326 I HN 0.081 nan 8.210 nan 0.000 0.516 327 L N 6.005 127.160 121.223 -0.113 0.000 2.387 327 L HA 0.437 4.662 4.340 -0.192 0.000 0.266 327 L C -0.801 176.005 176.870 -0.108 0.000 1.059 327 L CA -0.847 53.971 54.840 -0.037 0.000 0.801 327 L CB 0.779 42.829 42.059 -0.015 0.000 1.223 327 L HN 0.365 nan 8.230 nan 0.000 0.456 328 Y N -0.182 120.126 120.300 0.014 0.000 2.334 328 Y HA 0.263 4.699 4.550 -0.190 0.000 0.328 328 Y C 0.735 176.668 175.900 0.055 0.000 1.130 328 Y CA -0.240 57.880 58.100 0.033 0.000 1.163 328 Y CB 1.930 40.410 38.460 0.033 0.000 1.207 328 Y HN 0.585 nan 8.280 nan 0.000 0.471 329 S N 0.950 116.758 115.700 0.179 0.000 2.652 329 S HA 0.202 4.557 4.470 -0.192 0.000 0.270 329 S C 0.263 174.982 174.600 0.198 0.000 1.243 329 S CA -0.718 57.582 58.200 0.167 0.000 0.999 329 S CB 0.971 64.262 63.200 0.152 0.000 0.973 329 S HN 0.777 nan 8.310 nan 0.000 0.544 330 E N 0.414 120.709 120.200 0.159 0.000 2.335 330 E HA 0.072 4.307 4.350 -0.192 0.000 0.191 330 E C -0.488 176.189 176.600 0.127 0.000 1.077 330 E CA -0.682 55.793 56.400 0.125 0.000 1.010 330 E CB -0.481 29.265 29.700 0.077 0.000 1.141 330 E HN 0.706 nan 8.360 nan 0.000 0.452 331 Y N 2.833 123.177 120.300 0.074 0.000 2.944 331 Y HA -0.166 4.268 4.550 -0.193 0.000 0.340 331 Y C -0.178 175.738 175.900 0.027 0.000 1.275 331 Y CA 0.555 58.696 58.100 0.068 0.000 1.590 331 Y CB 0.459 38.979 38.460 0.100 0.000 1.218 331 Y HN 0.101 nan 8.280 nan 0.000 0.576 332 D N 8.689 128.653 120.400 -0.726 0.000 2.471 332 D HA 0.254 4.779 4.640 -0.192 0.000 0.245 332 D C -2.258 173.476 176.300 -0.943 0.000 1.116 332 D CA -2.261 51.356 54.000 -0.639 0.000 0.853 332 D CB 2.167 42.786 40.800 -0.301 0.000 1.123 332 D HN 0.305 nan 8.370 nan 0.000 0.540 333 P HA -0.111 nan 4.420 nan 0.000 0.213 333 P C 0.889 177.994 177.300 -0.324 0.000 1.170 333 P CA 1.373 64.177 63.100 -0.492 0.000 0.898 333 P CB -0.174 31.446 31.700 -0.132 0.000 0.787 334 T N 0.354 114.769 114.554 -0.231 0.000 4.657 334 T HA -0.036 4.199 4.350 -0.192 0.000 0.215 334 T C 0.272 174.863 174.700 -0.182 0.000 0.756 334 T CA 0.049 62.051 62.100 -0.163 0.000 1.395 334 T CB -1.693 67.104 68.868 -0.117 0.000 1.396 334 T HN 0.016 nan 8.240 nan 0.000 0.898 335 R N 2.201 122.569 120.500 -0.220 0.000 2.648 335 R HA 0.170 4.395 4.340 -0.192 0.000 0.214 335 R C -2.929 173.236 176.300 -0.225 0.000 1.269 335 R CA -0.929 55.053 56.100 -0.197 0.000 0.808 335 R CB 0.548 30.723 30.300 -0.209 0.000 1.444 335 R HN 0.294 nan 8.270 nan 0.000 0.350 336 P HA -0.147 nan 4.420 nan 0.000 0.267 336 P C -0.422 176.832 177.300 -0.076 0.000 1.175 336 P CA 0.667 63.688 63.100 -0.132 0.000 0.763 336 P CB 0.320 31.995 31.700 -0.041 0.000 0.795 337 F N 1.227 121.214 119.950 0.062 0.000 2.506 337 F HA 0.021 4.436 4.527 -0.187 0.000 0.369 337 F C 1.736 177.550 175.800 0.023 0.000 1.114 337 F CA -0.086 57.947 58.000 0.056 0.000 1.121 337 F CB 0.015 39.051 39.000 0.061 0.000 1.104 337 F HN 0.261 nan 8.300 nan 0.000 0.564 338 S N 2.025 117.849 115.700 0.205 0.000 2.738 338 S HA 0.203 4.558 4.470 -0.192 0.000 0.284 338 S C 1.096 175.750 174.600 0.091 0.000 1.146 338 S CA -0.788 57.480 58.200 0.112 0.000 0.997 338 S CB 1.544 64.783 63.200 0.065 0.000 1.081 338 S HN 0.720 nan 8.310 nan 0.000 0.553 339 E N 0.266 120.492 120.200 0.045 0.000 2.072 339 E HA -0.126 4.108 4.350 -0.192 0.000 0.191 339 E C 2.079 178.694 176.600 0.026 0.000 0.985 339 E CA 1.166 57.578 56.400 0.020 0.000 0.801 339 E CB -0.496 29.208 29.700 0.006 0.000 0.750 339 E HN 0.766 nan 8.360 nan 0.000 0.452 340 A N 1.061 123.899 122.820 0.030 0.000 1.873 340 A HA -0.180 4.025 4.320 -0.192 0.000 0.215 340 A C 2.373 179.983 177.584 0.045 0.000 1.186 340 A CA 2.097 54.150 52.037 0.027 0.000 0.616 340 A CB -0.796 18.214 19.000 0.018 0.000 0.823 340 A HN 0.449 nan 8.150 nan 0.000 0.442 341 S N -0.605 115.138 115.700 0.070 0.000 2.368 341 S HA -0.205 4.150 4.470 -0.192 0.000 0.225 341 S C 2.115 176.800 174.600 0.141 0.000 1.030 341 S CA 1.793 60.055 58.200 0.103 0.000 0.999 341 S CB -0.524 62.751 63.200 0.126 0.000 0.844 341 S HN 0.528 nan 8.310 nan 0.000 0.459 342 M N -0.261 119.421 119.600 0.136 0.000 2.156 342 M HA 0.097 4.462 4.480 -0.192 0.000 0.264 342 M C 2.264 178.558 176.300 -0.011 0.000 1.067 342 M CA 1.445 56.776 55.300 0.050 0.000 1.131 342 M CB -0.189 32.359 32.600 -0.087 0.000 1.368 342 M HN 0.383 nan 8.290 nan 0.000 0.416 343 M N 0.476 120.079 119.600 0.005 0.000 2.149 343 M HA -0.083 4.282 4.480 -0.192 0.000 0.261 343 M C 1.934 178.251 176.300 0.027 0.000 1.064 343 M CA 2.007 57.318 55.300 0.018 0.000 1.102 343 M CB -1.236 31.382 32.600 0.030 0.000 1.369 343 M HN 0.377 nan 8.290 nan 0.000 0.408 344 G N -0.439 108.382 108.800 0.036 0.000 2.421 344 G HA2 -0.187 3.658 3.960 -0.192 0.000 0.216 344 G HA3 -0.187 3.658 3.960 -0.192 0.000 0.216 344 G C 1.537 176.466 174.900 0.048 0.000 1.171 344 G CA 1.037 46.162 45.100 0.041 0.000 0.775 344 G HN 0.483 nan 8.290 nan 0.000 0.543 345 L N 0.039 121.298 121.223 0.060 0.000 1.989 345 L HA -0.061 4.164 4.340 -0.192 0.000 0.211 345 L C 2.980 179.862 176.870 0.020 0.000 1.071 345 L CA 0.770 55.650 54.840 0.066 0.000 0.749 345 L CB -0.463 41.663 42.059 0.111 0.000 0.890 345 L HN 0.183 nan 8.230 nan 0.000 0.431 346 L N -0.523 120.677 121.223 -0.040 0.000 2.046 346 L HA -0.191 4.033 4.340 -0.192 0.000 0.208 346 L C 2.851 179.755 176.870 0.057 0.000 1.077 346 L CA 2.063 56.872 54.840 -0.052 0.000 0.747 346 L CB -1.217 40.771 42.059 -0.117 0.000 0.896 346 L HN 0.504 nan 8.230 nan 0.000 0.432 347 T N -3.109 111.482 114.554 0.062 0.000 2.857 347 T HA -0.155 4.080 4.350 -0.192 0.000 0.266 347 T C 1.600 176.341 174.700 0.068 0.000 1.048 347 T CA 1.240 63.390 62.100 0.083 0.000 1.139 347 T CB -0.519 68.391 68.868 0.071 0.000 0.874 347 T HN 0.268 nan 8.240 nan 0.000 0.455 348 N N 1.355 120.090 118.700 0.058 0.000 2.069 348 N HA -0.106 4.518 4.740 -0.192 0.000 0.191 348 N C 1.826 177.379 175.510 0.071 0.000 1.031 348 N CA 1.446 54.530 53.050 0.057 0.000 0.852 348 N CB -0.721 37.801 38.487 0.058 0.000 1.018 348 N HN 0.338 nan 8.380 nan 0.000 0.423 349 L N 0.308 121.581 121.223 0.083 0.000 2.046 349 L HA 0.079 4.304 4.340 -0.192 0.000 0.208 349 L C 2.255 179.190 176.870 0.107 0.000 1.077 349 L CA 1.990 56.888 54.840 0.096 0.000 0.747 349 L CB -1.204 40.919 42.059 0.107 0.000 0.896 349 L HN 0.302 nan 8.230 nan 0.000 0.432 350 A N -0.984 121.912 122.820 0.127 0.000 1.883 350 A HA -0.264 3.940 4.320 -0.192 0.000 0.217 350 A C 2.142 179.779 177.584 0.089 0.000 1.186 350 A CA 1.915 54.045 52.037 0.156 0.000 0.624 350 A CB -0.984 18.157 19.000 0.236 0.000 0.822 350 A HN 0.555 nan 8.150 nan 0.000 0.444 351 D N -0.673 119.755 120.400 0.046 0.000 2.126 351 D HA -0.189 4.336 4.640 -0.192 0.000 0.190 351 D C 2.209 178.533 176.300 0.038 0.000 1.001 351 D CA 1.504 55.509 54.000 0.007 0.000 0.841 351 D CB -0.200 40.607 40.800 0.011 0.000 0.949 351 D HN 0.427 nan 8.370 nan 0.000 0.446 352 R N 0.320 120.864 120.500 0.073 0.000 2.092 352 R HA -0.065 4.160 4.340 -0.192 0.000 0.231 352 R C 2.276 178.678 176.300 0.170 0.000 1.119 352 R CA 0.827 56.994 56.100 0.113 0.000 0.970 352 R CB -0.007 30.363 30.300 0.117 0.000 0.864 352 R HN 0.320 nan 8.270 nan 0.000 0.440 353 E N 0.537 120.817 120.200 0.132 0.000 2.150 353 E HA -0.140 4.095 4.350 -0.192 0.000 0.193 353 E C 1.991 178.679 176.600 0.146 0.000 0.985 353 E CA 0.595 57.077 56.400 0.137 0.000 0.814 353 E CB 0.013 29.768 29.700 0.090 0.000 0.752 353 E HN 0.291 nan 8.360 nan 0.000 0.466 354 L N 0.607 121.891 121.223 0.101 0.000 2.013 354 L HA -0.232 3.993 4.340 -0.192 0.000 0.212 354 L C 2.417 179.328 176.870 0.069 0.000 1.073 354 L CA 1.040 55.917 54.840 0.061 0.000 0.753 354 L CB -0.404 41.629 42.059 -0.043 0.000 0.890 354 L HN 0.096 nan 8.230 nan 0.000 0.432 355 V N -1.238 118.711 119.914 0.059 0.000 2.407 355 V HA -0.313 3.692 4.120 -0.192 0.000 0.248 355 V C 2.380 178.472 176.094 -0.003 0.000 1.055 355 V CA 1.659 63.964 62.300 0.009 0.000 1.049 355 V CB -0.929 30.870 31.823 -0.040 0.000 0.662 355 V HN 0.486 nan 8.190 nan 0.000 0.455 356 H N -1.013 118.094 119.070 0.062 0.000 2.423 356 H HA -0.052 4.387 4.556 -0.194 0.000 0.297 356 H C 2.265 177.662 175.328 0.116 0.000 1.075 356 H CA 1.892 57.987 56.048 0.079 0.000 1.342 356 H CB 0.039 29.835 29.762 0.057 0.000 1.395 356 H HN 0.385 nan 8.280 nan 0.000 0.530 357 M N 0.560 120.283 119.600 0.205 0.000 2.086 357 M HA -0.140 4.225 4.480 -0.192 0.000 0.261 357 M C 2.164 178.641 176.300 0.294 0.000 1.067 357 M CA 1.393 56.823 55.300 0.216 0.000 1.116 357 M CB -0.080 32.608 32.600 0.148 0.000 1.348 357 M HN 0.110 nan 8.290 nan 0.000 0.407 358 I N 0.673 121.349 120.570 0.176 0.000 2.208 358 I HA -0.379 3.676 4.170 -0.192 0.000 0.245 358 I C 2.007 178.195 176.117 0.118 0.000 1.097 358 I CA 1.360 62.740 61.300 0.134 0.000 1.363 358 I CB -0.667 37.385 38.000 0.087 0.000 1.051 358 I HN 0.439 nan 8.210 nan 0.000 0.413 359 N N -0.250 118.521 118.700 0.118 0.000 2.216 359 N HA -0.215 4.409 4.740 -0.192 0.000 0.183 359 N C 1.633 177.223 175.510 0.133 0.000 1.017 359 N CA 1.361 54.470 53.050 0.098 0.000 0.861 359 N CB -0.284 38.238 38.487 0.059 0.000 0.986 359 N HN 0.518 nan 8.380 nan 0.000 0.428 360 W N 2.572 123.863 121.300 -0.015 0.000 2.358 360 W HA -0.095 4.450 4.660 -0.192 0.000 0.303 360 W C 2.365 178.812 176.519 -0.120 0.000 1.208 360 W CA 1.965 59.287 57.345 -0.039 0.000 1.274 360 W CB -0.357 29.090 29.460 -0.023 0.000 1.138 360 W HN 0.020 nan 8.180 nan 0.000 0.515 361 A N 1.179 123.819 122.820 -0.300 0.000 1.873 361 A HA -0.299 3.905 4.320 -0.192 0.000 0.218 361 A C 1.945 179.123 177.584 -0.677 0.000 1.193 361 A CA 2.398 53.857 52.037 -0.965 0.000 0.629 361 A CB -1.036 17.434 19.000 -0.882 0.000 0.826 361 A HN 0.416 nan 8.150 nan 0.000 0.447 362 K N -0.896 119.379 120.400 -0.209 0.000 2.286 362 K HA -0.141 4.064 4.320 -0.192 0.000 0.203 362 K C 1.795 178.360 176.600 -0.060 0.000 1.045 362 K CA 1.445 57.750 56.287 0.030 0.000 0.935 362 K CB -0.142 32.395 32.500 0.061 0.000 0.737 362 K HN 0.429 nan 8.250 nan 0.000 0.460 363 R N 0.211 120.583 120.500 -0.212 0.000 2.362 363 R HA 0.108 4.333 4.340 -0.192 0.000 0.227 363 R C -0.299 175.820 176.300 -0.301 0.000 0.905 363 R CA -0.124 55.858 56.100 -0.196 0.000 1.067 363 R CB 0.729 30.951 30.300 -0.129 0.000 1.078 363 R HN -0.099 nan 8.270 nan 0.000 0.516 364 V N 4.045 123.666 119.914 -0.488 0.000 2.439 364 V HA 0.109 4.113 4.120 -0.192 0.000 0.271 364 V C -2.094 173.896 176.094 -0.174 0.000 1.040 364 V CA -1.694 60.344 62.300 -0.437 0.000 1.002 364 V CB 0.692 32.120 31.823 -0.659 0.000 1.000 364 V HN -0.030 nan 8.190 nan 0.000 0.477 365 P HA 0.157 nan 4.420 nan 0.000 0.261 365 P C 1.031 178.329 177.300 -0.003 0.000 1.183 365 P CA 1.550 64.622 63.100 -0.047 0.000 0.761 365 P CB 0.438 32.106 31.700 -0.053 0.000 0.785 366 G N 2.569 111.406 108.800 0.061 0.000 2.234 366 G HA2 -0.364 3.481 3.960 -0.192 0.000 0.235 366 G HA3 -0.364 3.481 3.960 -0.192 0.000 0.235 366 G C 0.820 175.845 174.900 0.207 0.000 0.997 366 G CA 0.126 45.315 45.100 0.147 0.000 0.623 366 G HN 0.491 nan 8.290 nan 0.000 0.514 367 F N 2.182 122.118 119.950 -0.024 0.000 2.146 367 F HA 0.062 4.472 4.527 -0.194 0.000 0.298 367 F C 2.661 178.455 175.800 -0.011 0.000 1.096 367 F CA 2.670 60.649 58.000 -0.035 0.000 1.275 367 F CB -0.053 38.872 39.000 -0.124 0.000 1.008 367 F HN 0.423 nan 8.300 nan 0.000 0.480 368 V N -2.862 117.090 119.914 0.064 0.000 3.217 368 V HA -0.108 3.897 4.120 -0.192 0.000 0.264 368 V C 1.471 177.510 176.094 -0.091 0.000 1.135 368 V CA 1.645 63.926 62.300 -0.033 0.000 1.142 368 V CB -0.862 30.978 31.823 0.029 0.000 0.754 368 V HN 0.168 nan 8.190 nan 0.000 0.484 369 D N 1.089 121.442 120.400 -0.079 0.000 2.348 369 D HA 0.115 4.640 4.640 -0.192 0.000 0.216 369 D C 0.907 177.065 176.300 -0.237 0.000 0.970 369 D CA 0.630 54.528 54.000 -0.171 0.000 0.889 369 D CB -0.000 40.647 40.800 -0.255 0.000 0.912 369 D HN 0.468 nan 8.370 nan 0.000 0.524 370 L N 0.772 121.870 121.223 -0.208 0.000 2.421 370 L HA 0.192 4.417 4.340 -0.192 0.000 0.263 370 L C 1.214 177.978 176.870 -0.178 0.000 1.122 370 L CA -0.703 54.016 54.840 -0.201 0.000 0.804 370 L CB 0.730 42.645 42.059 -0.240 0.000 1.150 370 L HN -0.107 nan 8.230 nan 0.000 0.457 371 T N -1.467 113.013 114.554 -0.122 0.000 2.898 371 T HA 0.089 4.324 4.350 -0.192 0.000 0.301 371 T C 1.043 175.709 174.700 -0.057 0.000 1.049 371 T CA -0.658 61.398 62.100 -0.074 0.000 1.095 371 T CB 0.910 69.754 68.868 -0.041 0.000 0.976 371 T HN 0.434 nan 8.240 nan 0.000 0.539 372 L N 1.105 122.313 121.223 -0.025 0.000 2.081 372 L HA -0.149 4.075 4.340 -0.192 0.000 0.212 372 L C 2.615 179.507 176.870 0.036 0.000 1.080 372 L CA 1.961 56.796 54.840 -0.010 0.000 0.754 372 L CB -1.335 40.728 42.059 0.007 0.000 0.893 372 L HN 0.967 nan 8.230 nan 0.000 0.433 373 H N -0.649 118.404 119.070 -0.028 0.000 2.387 373 H HA -0.131 4.310 4.556 -0.191 0.000 0.299 373 H C 1.627 176.967 175.328 0.020 0.000 1.090 373 H CA 1.899 57.947 56.048 -0.000 0.000 1.332 373 H CB 0.108 29.864 29.762 -0.010 0.000 1.386 373 H HN 0.382 nan 8.280 nan 0.000 0.516 374 D N 0.402 120.950 120.400 0.247 0.000 2.123 374 D HA -0.101 4.424 4.640 -0.192 0.000 0.200 374 D C 2.419 178.764 176.300 0.075 0.000 0.976 374 D CA 0.656 54.762 54.000 0.177 0.000 0.831 374 D CB -0.194 40.623 40.800 0.028 0.000 0.974 374 D HN 0.505 nan 8.370 nan 0.000 0.469 375 Q N 0.349 120.085 119.800 -0.106 0.000 2.061 375 Q HA -0.121 4.104 4.340 -0.192 0.000 0.204 375 Q C 2.377 178.447 176.000 0.116 0.000 0.984 375 Q CA 1.009 56.677 55.803 -0.225 0.000 0.846 375 Q CB -0.115 28.406 28.738 -0.362 0.000 0.902 375 Q HN 0.119 nan 8.270 nan 0.000 0.421 376 V N 0.350 120.315 119.914 0.084 0.000 2.287 376 V HA -0.318 3.686 4.120 -0.192 0.000 0.248 376 V C 2.211 178.385 176.094 0.134 0.000 1.053 376 V CA 2.405 64.760 62.300 0.090 0.000 1.027 376 V CB -0.675 31.141 31.823 -0.012 0.000 0.646 376 V HN 0.479 nan 8.190 nan 0.000 0.447 377 H N -0.292 118.809 119.070 0.051 0.000 2.352 377 H HA -0.143 4.301 4.556 -0.186 0.000 0.299 377 H C 2.002 177.419 175.328 0.149 0.000 1.097 377 H CA 2.028 58.130 56.048 0.091 0.000 1.311 377 H CB -0.236 29.603 29.762 0.127 0.000 1.377 377 H HN 0.358 nan 8.280 nan 0.000 0.504 378 L N -0.458 120.802 121.223 0.061 0.000 2.056 378 L HA -0.126 4.099 4.340 -0.192 0.000 0.207 378 L C 2.516 179.474 176.870 0.147 0.000 1.078 378 L CA 0.935 55.818 54.840 0.071 0.000 0.749 378 L CB -0.309 41.909 42.059 0.264 0.000 0.901 378 L HN 0.313 nan 8.230 nan 0.000 0.433 379 L N -0.688 120.679 121.223 0.239 0.000 2.109 379 L HA -0.104 4.121 4.340 -0.192 0.000 0.207 379 L C 1.412 178.465 176.870 0.305 0.000 1.086 379 L CA 0.535 55.533 54.840 0.263 0.000 0.760 379 L CB -0.229 41.986 42.059 0.259 0.000 0.910 379 L HN 0.248 nan 8.230 nan 0.000 0.437 383 W N 0.437 121.789 121.300 0.086 0.000 2.318 383 W HA -0.180 4.451 4.660 -0.048 0.000 0.313 383 W C 1.166 177.697 176.519 0.020 0.000 1.221 383 W CA 1.710 59.087 57.345 0.053 0.000 1.266 383 W CB -1.082 28.411 29.460 0.056 0.000 1.150 383 W HN 0.334 nan 8.180 nan 0.000 0.496 384 L N 1.943 122.634 121.223 -0.887 0.000 2.156 384 L HA -0.056 4.168 4.340 -0.192 0.000 0.208 384 L C 2.612 179.293 176.870 -0.314 0.000 1.095 384 L CA 1.901 56.287 54.840 -0.756 0.000 0.770 384 L CB -0.862 40.510 42.059 -1.145 0.000 0.914 384 L HN -0.005 nan 8.230 nan 0.000 0.439 385 E N -0.286 119.775 120.200 -0.232 0.000 2.058 385 E HA -0.262 3.973 4.350 -0.192 0.000 0.194 385 E C 2.227 178.797 176.600 -0.050 0.000 0.997 385 E CA 1.855 58.193 56.400 -0.102 0.000 0.801 385 E CB -0.260 29.413 29.700 -0.045 0.000 0.746 385 E HN 0.546 nan 8.360 nan 0.000 0.450 386 I N 1.087 121.636 120.570 -0.035 0.000 2.142 386 I HA -0.289 3.766 4.170 -0.192 0.000 0.240 386 I C 2.461 178.553 176.117 -0.041 0.000 1.078 386 I CA 1.003 62.274 61.300 -0.048 0.000 1.343 386 I CB -0.266 37.701 38.000 -0.055 0.000 1.046 386 I HN 0.096 nan 8.210 nan 0.000 0.405 387 L N -0.310 120.911 121.223 -0.003 0.000 2.042 387 L HA -0.277 3.948 4.340 -0.192 0.000 0.210 387 L C 2.669 179.527 176.870 -0.020 0.000 1.076 387 L CA 1.642 56.492 54.840 0.017 0.000 0.749 387 L CB -0.480 41.636 42.059 0.094 0.000 0.893 387 L HN 0.315 nan 8.230 nan 0.000 0.432 388 M N -0.834 118.736 119.600 -0.051 0.000 2.132 388 M HA -0.226 4.139 4.480 -0.192 0.000 0.263 388 M C 2.356 178.630 176.300 -0.044 0.000 1.065 388 M CA 1.705 56.956 55.300 -0.081 0.000 1.122 388 M CB -0.206 32.332 32.600 -0.103 0.000 1.365 388 M HN 0.228 nan 8.290 nan 0.000 0.411 389 I N 0.004 120.599 120.570 0.041 0.000 2.394 389 I HA -0.166 3.888 4.170 -0.192 0.000 0.251 389 I C 2.166 178.467 176.117 0.306 0.000 1.136 389 I CA 1.306 62.718 61.300 0.187 0.000 1.425 389 I CB -0.369 37.790 38.000 0.265 0.000 1.079 389 I HN 0.286 nan 8.210 nan 0.000 0.425 390 G N 1.424 110.356 108.800 0.221 0.000 2.459 390 G HA2 -0.285 3.560 3.960 -0.192 0.000 0.217 390 G HA3 -0.285 3.560 3.960 -0.192 0.000 0.217 390 G C 1.622 176.548 174.900 0.043 0.000 1.183 390 G CA 0.769 45.992 45.100 0.206 0.000 0.776 390 G HN 0.403 nan 8.290 nan 0.000 0.552 391 L N 0.811 121.983 121.223 -0.085 0.000 2.042 391 L HA -0.071 4.154 4.340 -0.192 0.000 0.210 391 L C 2.906 179.615 176.870 -0.269 0.000 1.076 391 L CA 1.663 56.344 54.840 -0.264 0.000 0.749 391 L CB -0.649 41.150 42.059 -0.432 0.000 0.893 391 L HN 0.173 nan 8.230 nan 0.000 0.432 392 V N -0.369 119.422 119.914 -0.204 0.000 2.295 392 V HA -0.333 3.672 4.120 -0.192 0.000 0.246 392 V C 2.278 178.279 176.094 -0.155 0.000 1.049 392 V CA 2.188 64.322 62.300 -0.276 0.000 1.024 392 V CB -0.761 30.805 31.823 -0.428 0.000 0.648 392 V HN 0.689 nan 8.190 nan 0.000 0.447 393 W N 1.471 122.657 121.300 -0.190 0.000 2.332 393 W HA -0.225 4.316 4.660 -0.198 0.000 0.321 393 W C 2.614 178.987 176.519 -0.244 0.000 1.219 393 W CA 1.840 59.051 57.345 -0.223 0.000 1.277 393 W CB -0.359 28.614 29.460 -0.812 0.000 1.161 393 W HN 0.157 nan 8.180 nan 0.000 0.476 394 R N 0.274 120.537 120.500 -0.395 0.000 2.170 394 R HA -0.142 4.083 4.340 -0.192 0.000 0.242 394 R C 2.116 178.228 176.300 -0.313 0.000 1.145 394 R CA 1.830 57.682 56.100 -0.414 0.000 0.984 394 R CB -0.681 29.464 30.300 -0.258 0.000 0.869 394 R HN 0.084 nan 8.270 nan 0.000 0.455 395 S N 0.451 115.986 115.700 -0.274 0.000 2.593 395 S HA 0.094 4.449 4.470 -0.192 0.000 0.217 395 S C 1.613 176.133 174.600 -0.132 0.000 0.966 395 S CA 0.189 58.280 58.200 -0.182 0.000 0.914 395 S CB 0.114 63.154 63.200 -0.267 0.000 0.776 395 S HN 0.235 nan 8.310 nan 0.000 0.523 396 M N 1.540 121.000 119.600 -0.234 0.000 2.108 396 M HA -0.185 4.180 4.480 -0.192 0.000 0.261 396 M C 1.961 178.124 176.300 -0.227 0.000 1.066 396 M CA 1.535 56.706 55.300 -0.215 0.000 1.107 396 M CB -0.375 32.047 32.600 -0.298 0.000 1.356 396 M HN 0.407 nan 8.290 nan 0.000 0.406 397 E N -1.142 118.859 120.200 -0.331 0.000 2.489 397 E HA -0.061 4.174 4.350 -0.192 0.000 0.193 397 E C -0.388 175.838 176.600 -0.623 0.000 1.057 397 E CA 0.368 56.496 56.400 -0.454 0.000 0.866 397 E CB -0.282 29.112 29.700 -0.509 0.000 0.916 397 E HN 0.578 nan 8.360 nan 0.000 0.500 398 H N 1.146 120.120 119.070 -0.160 0.000 2.340 398 H HA 0.300 4.741 4.556 -0.192 0.000 0.233 398 H C -2.534 172.722 175.328 -0.120 0.000 1.435 398 H CA -2.506 53.463 56.048 -0.133 0.000 1.389 398 H CB 0.420 30.095 29.762 -0.145 0.000 1.491 398 H HN 0.080 nan 8.280 nan 0.000 0.518 399 P HA -0.028 nan 4.420 nan 0.000 0.258 399 P C 1.179 178.463 177.300 -0.026 0.000 1.172 399 P CA 1.424 64.499 63.100 -0.043 0.000 0.762 399 P CB 0.554 32.226 31.700 -0.047 0.000 0.764 400 G N 1.946 110.725 108.800 -0.036 0.000 2.179 400 G HA2 -0.260 3.584 3.960 -0.192 0.000 0.260 400 G HA3 -0.260 3.584 3.960 -0.192 0.000 0.260 400 G C 0.009 174.886 174.900 -0.037 0.000 0.977 400 G CA 0.048 45.131 45.100 -0.028 0.000 0.641 400 G HN 0.559 nan 8.290 nan 0.000 0.533 401 K N -0.835 119.530 120.400 -0.058 0.000 2.477 401 K HA 0.745 4.949 4.320 -0.192 0.000 0.255 401 K C -0.660 175.831 176.600 -0.181 0.000 0.952 401 K CA -0.888 55.342 56.287 -0.095 0.000 0.826 401 K CB 2.122 34.582 32.500 -0.066 0.000 1.331 401 K HN 0.061 nan 8.250 nan 0.000 0.437 402 L N 2.975 124.041 121.223 -0.262 0.000 2.305 402 L HA 0.422 4.646 4.340 -0.192 0.000 0.284 402 L C -0.613 176.036 176.870 -0.367 0.000 1.013 402 L CA -0.642 53.942 54.840 -0.427 0.000 0.819 402 L CB 1.252 42.900 42.059 -0.686 0.000 1.227 402 L HN 0.433 nan 8.230 nan 0.000 0.417 403 L N 3.555 124.528 121.223 -0.416 0.000 2.397 403 L HA 0.230 4.454 4.340 -0.192 0.000 0.263 403 L C 0.558 177.232 176.870 -0.326 0.000 1.136 403 L CA -0.043 54.582 54.840 -0.359 0.000 1.019 403 L CB -0.047 41.745 42.059 -0.444 0.000 1.352 403 L HN 0.554 nan 8.230 nan 0.000 0.420 404 F N 2.558 122.359 119.950 -0.247 0.000 2.126 404 F HA -0.050 4.352 4.527 -0.209 0.000 0.299 404 F C 1.491 177.186 175.800 -0.176 0.000 1.096 404 F CA 1.326 59.214 58.000 -0.188 0.000 1.255 404 F CB -0.079 38.827 39.000 -0.156 0.000 0.997 404 F HN 0.524 nan 8.300 nan 0.000 0.479 405 A N -1.863 120.940 122.820 -0.029 0.000 2.593 405 A HA 0.513 4.718 4.320 -0.192 0.000 0.290 405 A C -2.068 175.363 177.584 -0.256 0.000 1.126 405 A CA -1.104 50.829 52.037 -0.173 0.000 0.695 405 A CB 0.353 19.270 19.000 -0.138 0.000 1.290 405 A HN -0.162 nan 8.150 nan 0.000 0.414 406 P HA -0.138 nan 4.420 nan 0.000 0.218 406 P C 0.630 177.839 177.300 -0.151 0.000 1.146 406 P CA 1.870 64.778 63.100 -0.320 0.000 0.813 406 P CB 0.073 31.497 31.700 -0.460 0.000 0.778 407 N N -1.399 117.246 118.700 -0.092 0.000 2.214 407 N HA 0.093 4.718 4.740 -0.192 0.000 0.214 407 N C -0.210 175.268 175.510 -0.055 0.000 1.132 407 N CA -0.055 53.018 53.050 0.038 0.000 0.856 407 N CB -0.147 38.478 38.487 0.231 0.000 1.020 407 N HN 0.068 nan 8.380 nan 0.000 0.509 408 L N 0.989 122.153 121.223 -0.098 0.000 2.480 408 L HA 0.459 4.684 4.340 -0.192 0.000 0.253 408 L C -1.601 175.216 176.870 -0.089 0.000 1.324 408 L CA -0.750 54.018 54.840 -0.121 0.000 0.916 408 L CB 1.045 43.083 42.059 -0.035 0.000 1.160 408 L HN 0.075 nan 8.230 nan 0.000 0.503 409 L N 3.961 125.104 121.223 -0.133 0.000 2.264 409 L HA 0.599 4.824 4.340 -0.192 0.000 0.287 409 L C -1.232 175.584 176.870 -0.090 0.000 1.039 409 L CA 0.039 54.794 54.840 -0.141 0.000 0.829 409 L CB 0.784 42.726 42.059 -0.195 0.000 1.211 409 L HN 0.380 nan 8.230 nan 0.000 0.427 410 L N 4.036 125.226 121.223 -0.054 0.000 2.331 410 L HA 0.604 4.828 4.340 -0.192 0.000 0.275 410 L C -0.466 176.383 176.870 -0.035 0.000 1.022 410 L CA -0.930 53.886 54.840 -0.040 0.000 0.812 410 L CB 1.799 43.844 42.059 -0.025 0.000 1.257 410 L HN 0.630 nan 8.230 nan 0.000 0.435 411 D N -0.371 120.044 120.400 0.025 0.000 2.592 411 D HA 0.271 4.796 4.640 -0.192 0.000 0.259 411 D C 0.811 177.215 176.300 0.173 0.000 1.144 411 D CA -0.922 53.107 54.000 0.048 0.000 1.080 411 D CB 0.631 41.449 40.800 0.029 0.000 1.225 411 D HN 0.496 nan 8.370 nan 0.000 0.619 412 R N -0.324 120.267 120.500 0.151 0.000 2.193 412 R HA -0.078 4.146 4.340 -0.192 0.000 0.229 412 R C 0.786 177.155 176.300 0.116 0.000 1.110 412 R CA 0.833 57.057 56.100 0.206 0.000 0.988 412 R CB -0.680 29.691 30.300 0.119 0.000 0.871 412 R HN 0.241 nan 8.270 nan 0.000 0.458 413 N N 1.642 120.386 118.700 0.074 0.000 2.223 413 N HA -0.159 4.466 4.740 -0.192 0.000 0.185 413 N C 1.510 177.019 175.510 -0.002 0.000 1.016 413 N CA 1.661 54.730 53.050 0.031 0.000 0.863 413 N CB -0.092 38.417 38.487 0.035 0.000 0.983 413 N HN 0.630 nan 8.380 nan 0.000 0.429 414 Q N -0.602 119.200 119.800 0.003 0.000 2.392 414 Q HA 0.180 4.405 4.340 -0.192 0.000 0.203 414 Q C 1.730 177.593 176.000 -0.228 0.000 0.917 414 Q CA 0.555 56.300 55.803 -0.096 0.000 0.939 414 Q CB -0.165 28.457 28.738 -0.194 0.000 1.063 414 Q HN 0.155 nan 8.270 nan 0.000 0.516 415 G N 2.715 111.319 108.800 -0.326 0.000 2.448 415 G HA2 -0.241 3.604 3.960 -0.192 0.000 0.219 415 G HA3 -0.241 3.604 3.960 -0.192 0.000 0.219 415 G C 1.413 176.019 174.900 -0.491 0.000 1.127 415 G CA 0.477 44.999 45.100 -0.963 0.000 0.766 415 G HN 0.313 nan 8.290 nan 0.000 0.552 416 K N -0.172 120.075 120.400 -0.255 0.000 2.209 416 K HA -0.049 4.155 4.320 -0.192 0.000 0.204 416 K C 2.356 178.885 176.600 -0.119 0.000 1.048 416 K CA 0.856 57.054 56.287 -0.148 0.000 0.940 416 K CB -0.397 32.057 32.500 -0.077 0.000 0.729 416 K HN 0.307 nan 8.250 nan 0.000 0.451 417 C N 1.071 120.291 119.300 -0.132 0.000 2.403 417 C HA -0.047 4.297 4.460 -0.192 0.000 0.282 417 C C 1.143 176.087 174.990 -0.076 0.000 1.297 417 C CA 0.162 59.133 59.018 -0.078 0.000 1.785 417 C CB -0.597 27.095 27.740 -0.079 0.000 1.963 417 C HN 0.099 nan 8.230 nan 0.000 0.507 418 V N 1.780 121.617 119.914 -0.128 0.000 2.487 418 V HA 0.222 4.227 4.120 -0.192 0.000 0.298 418 V C -0.007 176.064 176.094 -0.039 0.000 1.028 418 V CA -0.747 61.513 62.300 -0.068 0.000 0.860 418 V CB 1.422 33.206 31.823 -0.065 0.000 0.991 418 V HN 0.436 nan 8.190 nan 0.000 0.427 419 E N 3.333 123.543 120.200 0.016 0.000 2.465 419 E HA 0.291 4.526 4.350 -0.192 0.000 0.260 419 E C 1.110 177.783 176.600 0.123 0.000 0.980 419 E CA 0.500 56.918 56.400 0.030 0.000 0.927 419 E CB 0.313 30.022 29.700 0.014 0.000 0.934 419 E HN 1.163 nan 8.360 nan 0.000 0.459 420 G N 3.428 112.258 108.800 0.050 0.000 2.212 420 G HA2 -0.420 3.425 3.960 -0.192 0.000 0.266 420 G HA3 -0.420 3.425 3.960 -0.192 0.000 0.266 420 G C 0.651 175.493 174.900 -0.096 0.000 0.978 420 G CA 0.671 45.810 45.100 0.064 0.000 0.632 420 G HN 0.618 nan 8.290 nan 0.000 0.537 421 M N 0.420 119.879 119.600 -0.235 0.000 2.254 421 M HA 0.352 4.717 4.480 -0.192 0.000 0.265 421 M C 2.330 178.352 176.300 -0.463 0.000 1.066 421 M CA 2.186 57.171 55.300 -0.525 0.000 1.123 421 M CB -0.186 32.036 32.600 -0.630 0.000 1.388 421 M HN 0.403 nan 8.290 nan 0.000 0.425 422 V N 0.442 120.159 119.914 -0.328 0.000 2.343 422 V HA -0.282 3.723 4.120 -0.192 0.000 0.247 422 V C 1.759 177.815 176.094 -0.062 0.000 1.051 422 V CA 2.413 64.584 62.300 -0.215 0.000 1.036 422 V CB -0.415 31.331 31.823 -0.129 0.000 0.654 422 V HN 0.586 nan 8.190 nan 0.000 0.451 423 E N 0.056 120.225 120.200 -0.050 0.000 2.160 423 E HA -0.193 4.041 4.350 -0.192 0.000 0.195 423 E C 1.922 178.538 176.600 0.026 0.000 0.991 423 E CA 1.842 58.245 56.400 0.004 0.000 0.810 423 E CB -0.267 29.437 29.700 0.008 0.000 0.742 423 E HN 0.678 nan 8.360 nan 0.000 0.466 424 I N -0.254 120.312 120.570 -0.007 0.000 2.233 424 I HA -0.208 3.847 4.170 -0.192 0.000 0.243 424 I C 1.622 177.854 176.117 0.192 0.000 1.093 424 I CA 0.610 61.935 61.300 0.042 0.000 1.380 424 I CB -0.123 37.863 38.000 -0.023 0.000 1.067 424 I HN 0.054 nan 8.210 nan 0.000 0.413 425 F N 1.438 121.358 119.950 -0.050 0.000 2.091 425 F HA -0.275 4.126 4.527 -0.209 0.000 0.299 425 F C 2.366 178.151 175.800 -0.025 0.000 1.103 425 F CA 1.328 59.314 58.000 -0.024 0.000 1.228 425 F CB -1.063 37.927 39.000 -0.017 0.000 0.984 425 F HN 0.158 nan 8.300 nan 0.000 0.477 426 D N -0.278 120.230 120.400 0.180 0.000 2.123 426 D HA -0.210 4.315 4.640 -0.192 0.000 0.196 426 D C 2.445 178.800 176.300 0.091 0.000 0.992 426 D CA 1.367 55.427 54.000 0.100 0.000 0.833 426 D CB -0.417 40.431 40.800 0.080 0.000 0.954 426 D HN 0.265 nan 8.370 nan 0.000 0.455 427 M N -0.030 119.640 119.600 0.117 0.000 2.086 427 M HA -0.120 4.245 4.480 -0.192 0.000 0.261 427 M C 2.415 178.787 176.300 0.120 0.000 1.067 427 M CA 1.053 56.466 55.300 0.188 0.000 1.116 427 M CB -0.306 32.373 32.600 0.132 0.000 1.348 427 M HN -0.013 nan 8.290 nan 0.000 0.407 428 L N 0.089 121.320 121.223 0.013 0.000 2.042 428 L HA -0.231 3.993 4.340 -0.192 0.000 0.210 428 L C 2.412 179.207 176.870 -0.125 0.000 1.076 428 L CA 1.228 56.011 54.840 -0.095 0.000 0.749 428 L CB -0.679 41.275 42.059 -0.175 0.000 0.893 428 L HN 0.335 nan 8.230 nan 0.000 0.432 429 L N -0.609 120.562 121.223 -0.086 0.000 2.046 429 L HA -0.191 4.033 4.340 -0.192 0.000 0.208 429 L C 2.867 179.695 176.870 -0.070 0.000 1.077 429 L CA 1.101 55.887 54.840 -0.092 0.000 0.747 429 L CB -0.696 41.335 42.059 -0.048 0.000 0.896 429 L HN 0.254 nan 8.230 nan 0.000 0.432 430 A N -0.343 122.461 122.820 -0.027 0.000 1.933 430 A HA -0.188 4.017 4.320 -0.192 0.000 0.218 430 A C 2.338 179.885 177.584 -0.063 0.000 1.175 430 A CA 2.282 54.300 52.037 -0.033 0.000 0.628 430 A CB -0.835 18.156 19.000 -0.015 0.000 0.814 430 A HN 0.407 nan 8.150 nan 0.000 0.444 431 T N -0.799 113.717 114.554 -0.064 0.000 2.821 431 T HA -0.094 4.140 4.350 -0.192 0.000 0.267 431 T C 2.209 176.709 174.700 -0.332 0.000 1.046 431 T CA 1.448 63.460 62.100 -0.147 0.000 1.139 431 T CB -0.307 68.480 68.868 -0.134 0.000 0.871 431 T HN 0.444 nan 8.240 nan 0.000 0.454 432 S N 1.010 116.528 115.700 -0.303 0.000 2.370 432 S HA -0.129 4.226 4.470 -0.192 0.000 0.226 432 S C 2.350 176.894 174.600 -0.094 0.000 1.033 432 S CA 1.454 59.495 58.200 -0.266 0.000 1.011 432 S CB -0.462 62.609 63.200 -0.216 0.000 0.852 432 S HN 0.487 nan 8.310 nan 0.000 0.457 433 S N 1.011 116.671 115.700 -0.066 0.000 2.383 433 S HA -0.053 4.302 4.470 -0.192 0.000 0.227 433 S C 1.870 176.490 174.600 0.034 0.000 1.026 433 S CA 1.173 59.363 58.200 -0.017 0.000 0.981 433 S CB -0.379 62.806 63.200 -0.026 0.000 0.818 433 S HN 0.429 nan 8.310 nan 0.000 0.472 434 R N 1.421 121.949 120.500 0.048 0.000 2.070 434 R HA -0.008 4.217 4.340 -0.192 0.000 0.233 434 R C 1.680 178.138 176.300 0.263 0.000 1.137 434 R CA 1.513 57.686 56.100 0.122 0.000 0.945 434 R CB -1.235 29.133 30.300 0.113 0.000 0.845 434 R HN 0.292 nan 8.270 nan 0.000 0.430 435 F N 0.891 120.864 119.950 0.038 0.000 2.087 435 F HA -0.184 4.230 4.527 -0.189 0.000 0.299 435 F C 2.509 178.336 175.800 0.044 0.000 1.100 435 F CA 1.849 59.892 58.000 0.071 0.000 1.226 435 F CB -0.927 38.135 39.000 0.103 0.000 0.983 435 F HN 0.129 nan 8.300 nan 0.000 0.479 436 R N -0.170 120.460 120.500 0.217 0.000 2.070 436 R HA -0.185 4.039 4.340 -0.192 0.000 0.233 436 R C 2.355 178.691 176.300 0.060 0.000 1.137 436 R CA 1.714 57.865 56.100 0.086 0.000 0.945 436 R CB -0.257 30.055 30.300 0.021 0.000 0.845 436 R HN 0.216 nan 8.270 nan 0.000 0.430 437 M N -0.293 119.342 119.600 0.059 0.000 2.088 437 M HA -0.283 4.081 4.480 -0.192 0.000 0.256 437 M C 2.260 178.584 176.300 0.040 0.000 1.071 437 M CA 1.956 57.279 55.300 0.039 0.000 1.097 437 M CB -0.348 32.275 32.600 0.038 0.000 1.315 437 M HN 0.248 nan 8.290 nan 0.000 0.406 438 M N -0.460 119.175 119.600 0.059 0.000 2.619 438 M HA -0.015 4.349 4.480 -0.192 0.000 0.251 438 M C 0.247 176.565 176.300 0.030 0.000 1.106 438 M CA 0.192 55.516 55.300 0.040 0.000 1.086 438 M CB -0.467 32.158 32.600 0.041 0.000 1.465 438 M HN 0.328 nan 8.290 nan 0.000 0.506 439 N N 1.850 120.577 118.700 0.044 0.000 2.714 439 N HA -0.175 4.449 4.740 -0.192 0.000 0.253 439 N C -0.783 174.756 175.510 0.049 0.000 1.024 439 N CA 0.127 53.202 53.050 0.042 0.000 0.726 439 N CB -1.143 37.357 38.487 0.023 0.000 0.908 439 N HN 0.293 nan 8.380 nan 0.000 0.542 440 L N 0.679 121.932 121.223 0.050 0.000 2.601 440 L HA 0.033 4.258 4.340 -0.192 0.000 0.277 440 L C 0.501 177.466 176.870 0.159 0.000 1.219 440 L CA 0.896 55.743 54.840 0.011 0.000 0.915 440 L CB 0.441 42.394 42.059 -0.176 0.000 1.160 440 L HN 0.224 nan 8.230 nan 0.000 0.494 441 Q N 3.575 123.416 119.800 0.067 0.000 2.205 441 Q HA 0.302 4.527 4.340 -0.192 0.000 0.249 441 Q C 1.057 177.046 176.000 -0.018 0.000 0.948 441 Q CA 0.282 56.149 55.803 0.108 0.000 0.895 441 Q CB 1.299 30.068 28.738 0.051 0.000 1.249 441 Q HN 0.862 nan 8.270 nan 0.000 0.458 442 G N 1.365 110.197 108.800 0.053 0.000 2.442 442 G HA2 -0.298 3.547 3.960 -0.192 0.000 0.219 442 G HA3 -0.298 3.547 3.960 -0.192 0.000 0.219 442 G C 0.995 175.830 174.900 -0.109 0.000 1.141 442 G CA 0.904 45.926 45.100 -0.131 0.000 0.763 442 G HN 0.556 nan 8.290 nan 0.000 0.554 443 E N 0.575 120.752 120.200 -0.038 0.000 2.110 443 E HA -0.032 4.203 4.350 -0.192 0.000 0.193 443 E C 2.470 179.022 176.600 -0.079 0.000 0.988 443 E CA 1.176 57.554 56.400 -0.036 0.000 0.804 443 E CB -0.114 29.587 29.700 0.002 0.000 0.745 443 E HN 0.619 nan 8.360 nan 0.000 0.458 444 E N -0.199 119.946 120.200 -0.092 0.000 2.047 444 E HA -0.169 4.066 4.350 -0.192 0.000 0.191 444 E C 1.884 178.376 176.600 -0.180 0.000 0.987 444 E CA 0.884 57.215 56.400 -0.115 0.000 0.799 444 E CB -0.256 29.379 29.700 -0.108 0.000 0.752 444 E HN 0.257 nan 8.360 nan 0.000 0.449 445 F N 2.195 121.891 119.950 -0.424 0.000 2.095 445 F HA -0.235 4.173 4.527 -0.198 0.000 0.298 445 F C 2.244 177.835 175.800 -0.348 0.000 1.104 445 F CA 1.639 59.312 58.000 -0.544 0.000 1.232 445 F CB -0.537 37.766 39.000 -1.161 0.000 0.987 445 F HN -0.076 nan 8.300 nan 0.000 0.475 446 V N -1.248 118.307 119.914 -0.598 0.000 2.515 446 V HA -0.226 3.779 4.120 -0.192 0.000 0.250 446 V C 2.311 178.231 176.094 -0.290 0.000 1.058 446 V CA 1.728 63.714 62.300 -0.524 0.000 1.064 446 V CB -1.821 29.874 31.823 -0.213 0.000 0.675 446 V HN 0.533 nan 8.190 nan 0.000 0.461 447 C N 0.328 119.503 119.300 -0.209 0.000 2.429 447 C HA 0.020 4.364 4.460 -0.192 0.000 0.277 447 C C 2.733 177.647 174.990 -0.127 0.000 1.262 447 C CA 1.225 60.166 59.018 -0.127 0.000 1.733 447 C CB -1.267 26.421 27.740 -0.087 0.000 2.010 447 C HN 0.613 nan 8.230 nan 0.000 0.483 448 L N 0.614 121.732 121.223 -0.174 0.000 2.046 448 L HA -0.171 4.053 4.340 -0.192 0.000 0.208 448 L C 2.638 179.434 176.870 -0.123 0.000 1.077 448 L CA 1.551 56.318 54.840 -0.123 0.000 0.747 448 L CB -0.656 41.338 42.059 -0.107 0.000 0.896 448 L HN 0.358 nan 8.230 nan 0.000 0.432 449 K N -0.149 120.092 120.400 -0.264 0.000 2.057 449 K HA -0.146 4.058 4.320 -0.192 0.000 0.207 449 K C 2.211 178.867 176.600 0.093 0.000 1.049 449 K CA 1.618 57.801 56.287 -0.173 0.000 0.931 449 K CB 0.066 32.296 32.500 -0.450 0.000 0.714 449 K HN 0.153 nan 8.250 nan 0.000 0.440 450 S N 0.736 116.477 115.700 0.068 0.000 2.383 450 S HA -0.065 4.289 4.470 -0.192 0.000 0.227 450 S C 1.829 176.430 174.600 0.003 0.000 1.026 450 S CA 1.033 59.253 58.200 0.033 0.000 0.981 450 S CB -0.191 62.973 63.200 -0.061 0.000 0.818 450 S HN 0.252 nan 8.310 nan 0.000 0.472 451 I N 1.408 121.973 120.570 -0.008 0.000 2.226 451 I HA -0.180 3.875 4.170 -0.192 0.000 0.245 451 I C 2.064 178.195 176.117 0.024 0.000 1.100 451 I CA 1.180 62.480 61.300 -0.001 0.000 1.374 451 I CB -0.418 37.580 38.000 -0.003 0.000 1.057 451 I HN 0.239 nan 8.210 nan 0.000 0.413 452 I N 0.285 120.878 120.570 0.038 0.000 2.163 452 I HA -0.325 3.730 4.170 -0.192 0.000 0.243 452 I C 2.557 178.718 176.117 0.073 0.000 1.085 452 I CA 1.324 62.657 61.300 0.055 0.000 1.347 452 I CB -0.311 37.720 38.000 0.051 0.000 1.044 452 I HN 0.263 nan 8.210 nan 0.000 0.408 453 L N 0.724 122.009 121.223 0.102 0.000 2.017 453 L HA -0.185 4.040 4.340 -0.192 0.000 0.208 453 L C 2.187 179.113 176.870 0.094 0.000 1.073 453 L CA 1.974 56.882 54.840 0.114 0.000 0.745 453 L CB -0.443 41.666 42.059 0.083 0.000 0.894 453 L HN 0.136 nan 8.230 nan 0.000 0.432 454 L N -0.688 120.567 121.223 0.053 0.000 2.341 454 L HA -0.030 4.195 4.340 -0.192 0.000 0.214 454 L C 2.135 178.991 176.870 -0.023 0.000 1.115 454 L CA 0.837 55.695 54.840 0.030 0.000 0.820 454 L CB -0.558 41.490 42.059 -0.019 0.000 0.944 454 L HN 0.393 nan 8.230 nan 0.000 0.452 455 N N -0.055 118.644 118.700 -0.002 0.000 2.220 455 N HA -0.112 4.513 4.740 -0.192 0.000 0.182 455 N C 1.684 177.204 175.510 0.017 0.000 1.023 455 N CA 1.092 54.138 53.050 -0.008 0.000 0.856 455 N CB 0.101 38.605 38.487 0.029 0.000 0.997 455 N HN -0.033 nan 8.380 nan 0.000 0.429 456 S N -1.387 114.339 115.700 0.044 0.000 2.595 456 S HA 0.152 4.507 4.470 -0.192 0.000 0.235 456 S C 1.045 175.685 174.600 0.066 0.000 0.974 456 S CA 0.764 59.001 58.200 0.062 0.000 0.942 456 S CB -0.107 63.127 63.200 0.056 0.000 0.766 456 S HN 0.593 nan 8.310 nan 0.000 0.536 457 G N -0.207 108.631 108.800 0.062 0.000 4.818 457 G HA2 0.091 3.936 3.960 -0.192 0.000 0.253 457 G HA3 0.091 3.936 3.960 -0.192 0.000 0.253 457 G C 0.180 175.192 174.900 0.188 0.000 0.986 457 G CA -0.345 44.845 45.100 0.151 0.000 0.785 457 G HN 0.259 nan 8.290 nan 0.000 0.325 458 V N 1.562 121.418 119.914 -0.096 0.000 2.667 458 V HA 0.162 4.166 4.120 -0.192 0.000 0.284 458 V C -0.299 175.417 176.094 -0.631 0.000 1.425 458 V CA 0.958 63.048 62.300 -0.349 0.000 1.463 458 V CB -1.862 29.653 31.823 -0.514 0.000 1.144 458 V HN 0.324 nan 8.190 nan 0.000 0.422 471 E N 0.839 121.049 120.200 0.017 0.000 2.051 471 E HA -0.129 4.105 4.350 -0.192 0.000 0.192 471 E C 1.380 178.002 176.600 0.037 0.000 0.991 471 E CA 1.308 57.715 56.400 0.012 0.000 0.799 471 E CB 0.059 29.742 29.700 -0.028 0.000 0.748 471 E HN 0.172 nan 8.360 nan 0.000 0.449 472 K N 0.417 120.825 120.400 0.014 0.000 2.374 472 K HA 0.015 4.220 4.320 -0.192 0.000 0.196 472 K C 1.423 178.042 176.600 0.032 0.000 1.023 472 K CA 0.099 56.363 56.287 -0.039 0.000 1.103 472 K CB 0.433 32.896 32.500 -0.061 0.000 0.848 472 K HN 0.075 nan 8.250 nan 0.000 0.528 473 D N 1.289 121.743 120.400 0.089 0.000 2.216 473 D HA -0.154 4.370 4.640 -0.192 0.000 0.208 473 D C 1.755 178.107 176.300 0.088 0.000 0.960 473 D CA 0.731 54.804 54.000 0.121 0.000 0.861 473 D CB 0.182 41.035 40.800 0.088 0.000 0.985 473 D HN 0.286 nan 8.370 nan 0.000 0.493 474 H N 1.489 120.555 119.070 -0.007 0.000 2.352 474 H HA -0.123 4.318 4.556 -0.193 0.000 0.299 474 H C 2.324 177.627 175.328 -0.041 0.000 1.097 474 H CA 1.372 57.406 56.048 -0.023 0.000 1.311 474 H CB -0.191 29.548 29.762 -0.038 0.000 1.377 474 H HN 0.204 nan 8.280 nan 0.000 0.504 475 I N 0.162 120.613 120.570 -0.198 0.000 2.286 475 I HA -0.258 3.796 4.170 -0.192 0.000 0.248 475 I C 2.253 178.196 176.117 -0.291 0.000 1.115 475 I CA 1.406 62.528 61.300 -0.296 0.000 1.392 475 I CB -0.471 37.366 38.000 -0.271 0.000 1.065 475 I HN 0.326 nan 8.210 nan 0.000 0.418 476 H N 0.251 119.255 119.070 -0.109 0.000 2.428 476 H HA 0.011 4.452 4.556 -0.192 0.000 0.296 476 H C 2.362 177.637 175.328 -0.090 0.000 1.062 476 H CA 0.740 56.737 56.048 -0.085 0.000 1.350 476 H CB 0.157 29.883 29.762 -0.059 0.000 1.403 476 H HN 0.189 nan 8.280 nan 0.000 0.533 477 R N 0.011 120.505 120.500 -0.010 0.000 2.081 477 R HA -0.099 4.126 4.340 -0.192 0.000 0.235 477 R C 2.179 178.420 176.300 -0.099 0.000 1.131 477 R CA 1.415 57.485 56.100 -0.049 0.000 0.960 477 R CB -0.354 29.912 30.300 -0.056 0.000 0.856 477 R HN 0.140 nan 8.270 nan 0.000 0.436 478 V N 1.671 121.465 119.914 -0.201 0.000 2.358 478 V HA -0.205 3.800 4.120 -0.192 0.000 0.246 478 V C 2.360 178.390 176.094 -0.106 0.000 1.047 478 V CA 1.574 63.763 62.300 -0.186 0.000 1.035 478 V CB -0.501 31.157 31.823 -0.276 0.000 0.658 478 V HN 0.262 nan 8.190 nan 0.000 0.452 479 L N -0.131 121.040 121.223 -0.086 0.000 2.042 479 L HA -0.217 4.008 4.340 -0.192 0.000 0.210 479 L C 2.435 179.298 176.870 -0.011 0.000 1.076 479 L CA 1.668 56.488 54.840 -0.033 0.000 0.749 479 L CB -0.728 41.337 42.059 0.010 0.000 0.893 479 L HN 0.350 nan 8.230 nan 0.000 0.432 480 D N 0.037 120.435 120.400 -0.004 0.000 2.117 480 D HA -0.168 4.356 4.640 -0.192 0.000 0.197 480 D C 2.192 178.483 176.300 -0.014 0.000 0.987 480 D CA 1.066 55.065 54.000 -0.002 0.000 0.829 480 D CB -0.057 40.743 40.800 -0.000 0.000 0.961 480 D HN 0.249 nan 8.370 nan 0.000 0.460 481 K N 0.249 120.630 120.400 -0.032 0.000 2.103 481 K HA -0.084 4.120 4.320 -0.192 0.000 0.207 481 K C 2.237 178.814 176.600 -0.038 0.000 1.048 481 K CA 0.664 56.928 56.287 -0.039 0.000 0.930 481 K CB -0.043 32.425 32.500 -0.054 0.000 0.716 481 K HN 0.260 nan 8.250 nan 0.000 0.444 482 I N 0.549 121.097 120.570 -0.037 0.000 2.406 482 I HA -0.184 3.870 4.170 -0.192 0.000 0.249 482 I C 2.071 178.178 176.117 -0.017 0.000 1.122 482 I CA 0.942 62.221 61.300 -0.035 0.000 1.431 482 I CB -0.493 37.482 38.000 -0.042 0.000 1.087 482 I HN 0.111 nan 8.210 nan 0.000 0.424 483 T N 0.373 114.923 114.554 -0.006 0.000 2.674 483 T HA -0.183 4.052 4.350 -0.192 0.000 0.265 483 T C 1.489 176.202 174.700 0.020 0.000 1.039 483 T CA 1.646 63.752 62.100 0.010 0.000 1.150 483 T CB -0.382 68.496 68.868 0.017 0.000 0.864 483 T HN 0.279 nan 8.240 nan 0.000 0.427 484 D N 1.114 121.523 120.400 0.015 0.000 2.133 484 D HA -0.107 4.418 4.640 -0.192 0.000 0.192 484 D C 2.322 178.645 176.300 0.038 0.000 1.001 484 D CA 1.501 55.515 54.000 0.024 0.000 0.844 484 D CB -0.797 40.005 40.800 0.002 0.000 0.944 484 D HN 0.351 nan 8.370 nan 0.000 0.447 485 T N 0.874 115.433 114.554 0.009 0.000 2.746 485 T HA -0.083 4.151 4.350 -0.192 0.000 0.267 485 T C 2.218 176.961 174.700 0.072 0.000 1.039 485 T CA 0.510 62.620 62.100 0.018 0.000 1.142 485 T CB -0.280 68.571 68.868 -0.027 0.000 0.866 485 T HN 0.133 nan 8.240 nan 0.000 0.444 486 L N 0.304 121.548 121.223 0.036 0.000 2.056 486 L HA -0.059 4.166 4.340 -0.192 0.000 0.207 486 L C 2.452 179.344 176.870 0.037 0.000 1.078 486 L CA 0.802 55.657 54.840 0.025 0.000 0.749 486 L CB -0.409 41.653 42.059 0.005 0.000 0.901 486 L HN 0.237 nan 8.230 nan 0.000 0.433 487 I N -0.498 120.103 120.570 0.051 0.000 2.226 487 I HA -0.320 3.735 4.170 -0.192 0.000 0.245 487 I C 2.494 178.639 176.117 0.047 0.000 1.100 487 I CA 1.669 62.995 61.300 0.043 0.000 1.374 487 I CB -1.202 36.833 38.000 0.059 0.000 1.057 487 I HN 0.393 nan 8.210 nan 0.000 0.413 488 H N 1.316 120.378 119.070 -0.013 0.000 2.319 488 H HA -0.161 4.280 4.556 -0.193 0.000 0.299 488 H C 2.252 177.569 175.328 -0.018 0.000 1.092 488 H CA 1.869 57.908 56.048 -0.015 0.000 1.302 488 H CB -0.228 29.527 29.762 -0.012 0.000 1.373 488 H HN 0.217 nan 8.280 nan 0.000 0.497 489 L N -0.432 120.798 121.223 0.011 0.000 2.042 489 L HA -0.213 4.012 4.340 -0.192 0.000 0.210 489 L C 2.620 179.438 176.870 -0.088 0.000 1.076 489 L CA 1.693 56.503 54.840 -0.050 0.000 0.749 489 L CB -0.356 41.716 42.059 0.022 0.000 0.893 489 L HN 0.451 nan 8.230 nan 0.000 0.432 490 M N -1.009 118.554 119.600 -0.062 0.000 2.236 490 M HA -0.069 4.296 4.480 -0.192 0.000 0.266 490 M C 2.545 178.793 176.300 -0.087 0.000 1.070 490 M CA 1.462 56.724 55.300 -0.063 0.000 1.137 490 M CB -0.521 32.051 32.600 -0.047 0.000 1.378 490 M HN 0.251 nan 8.290 nan 0.000 0.426 491 A N 0.862 123.620 122.820 -0.104 0.000 1.908 491 A HA -0.199 4.006 4.320 -0.192 0.000 0.218 491 A C 2.201 179.705 177.584 -0.133 0.000 1.181 491 A CA 1.938 53.908 52.037 -0.111 0.000 0.627 491 A CB -0.643 18.295 19.000 -0.102 0.000 0.818 491 A HN 0.441 nan 8.150 nan 0.000 0.445 492 K N -0.417 119.863 120.400 -0.200 0.000 2.057 492 K HA -0.051 4.154 4.320 -0.192 0.000 0.207 492 K C 1.907 178.442 176.600 -0.107 0.000 1.049 492 K CA 1.074 57.249 56.287 -0.188 0.000 0.931 492 K CB -0.280 32.061 32.500 -0.265 0.000 0.714 492 K HN 0.392 nan 8.250 nan 0.000 0.440 493 A N 0.059 122.825 122.820 -0.090 0.000 2.248 493 A HA 0.083 4.288 4.320 -0.192 0.000 0.210 493 A C 1.258 178.812 177.584 -0.050 0.000 1.174 493 A CA 1.117 53.120 52.037 -0.057 0.000 0.750 493 A CB -0.574 18.398 19.000 -0.046 0.000 0.780 493 A HN 0.569 nan 8.150 nan 0.000 0.478 494 G N -2.073 106.692 108.800 -0.059 0.000 2.132 494 G HA2 -0.166 3.678 3.960 -0.192 0.000 0.234 494 G HA3 -0.166 3.678 3.960 -0.192 0.000 0.234 494 G C -0.143 174.729 174.900 -0.048 0.000 0.989 494 G CA 0.131 45.202 45.100 -0.049 0.000 0.676 494 G HN 0.357 nan 8.290 nan 0.000 0.522 495 L N 1.974 123.163 121.223 -0.056 0.000 2.380 495 L HA 0.531 4.756 4.340 -0.192 0.000 0.273 495 L C 1.671 178.501 176.870 -0.068 0.000 1.138 495 L CA 0.645 55.451 54.840 -0.057 0.000 0.832 495 L CB 0.891 42.915 42.059 -0.060 0.000 1.124 495 L HN 0.441 nan 8.230 nan 0.000 0.454 496 T N 0.227 114.744 114.554 -0.061 0.000 2.906 496 T HA 0.034 4.268 4.350 -0.192 0.000 0.320 496 T C 1.274 175.906 174.700 -0.113 0.000 1.088 496 T CA -0.413 61.646 62.100 -0.068 0.000 1.120 496 T CB 0.410 69.249 68.868 -0.048 0.000 1.000 496 T HN 0.514 nan 8.240 nan 0.000 0.550 497 L N 1.525 122.670 121.223 -0.130 0.000 1.978 497 L HA -0.168 4.056 4.340 -0.192 0.000 0.218 497 L C 2.943 179.629 176.870 -0.307 0.000 1.075 497 L CA 2.564 57.259 54.840 -0.242 0.000 0.767 497 L CB -1.300 40.667 42.059 -0.152 0.000 0.890 497 L HN 1.024 nan 8.230 nan 0.000 0.434 498 Q N -1.059 118.666 119.800 -0.124 0.000 2.096 498 Q HA -0.319 3.906 4.340 -0.192 0.000 0.208 498 Q C 2.214 178.183 176.000 -0.050 0.000 0.993 498 Q CA 2.529 58.310 55.803 -0.036 0.000 0.862 498 Q CB -0.229 28.511 28.738 0.004 0.000 0.915 498 Q HN 0.721 nan 8.270 nan 0.000 0.416 499 Q N -0.431 119.329 119.800 -0.067 0.000 2.167 499 Q HA -0.179 4.046 4.340 -0.192 0.000 0.202 499 Q C 2.132 178.096 176.000 -0.060 0.000 0.970 499 Q CA 1.333 57.109 55.803 -0.046 0.000 0.855 499 Q CB 0.069 28.782 28.738 -0.042 0.000 0.911 499 Q HN 0.510 nan 8.270 nan 0.000 0.438 500 Q N -0.440 119.281 119.800 -0.132 0.000 2.050 500 Q HA -0.188 4.036 4.340 -0.192 0.000 0.202 500 Q C 1.673 177.637 176.000 -0.060 0.000 0.980 500 Q CA 1.462 57.182 55.803 -0.138 0.000 0.840 500 Q CB -0.092 28.502 28.738 -0.240 0.000 0.898 500 Q HN 0.617 nan 8.270 nan 0.000 0.424 501 H N -0.061 119.008 119.070 -0.002 0.000 2.357 501 H HA -0.092 4.348 4.556 -0.193 0.000 0.301 501 H C 2.213 177.541 175.328 0.001 0.000 1.082 501 H CA 0.989 57.037 56.048 0.000 0.000 1.342 501 H CB 0.208 29.970 29.762 0.001 0.000 1.389 501 H HN 0.266 nan 8.280 nan 0.000 0.511 502 Q N 0.463 120.331 119.800 0.114 0.000 2.050 502 Q HA -0.161 4.063 4.340 -0.192 0.000 0.202 502 Q C 2.398 178.423 176.000 0.043 0.000 0.980 502 Q CA 1.124 56.965 55.803 0.064 0.000 0.840 502 Q CB -0.044 28.717 28.738 0.039 0.000 0.898 502 Q HN 0.358 nan 8.270 nan 0.000 0.424 503 R N 0.530 121.046 120.500 0.027 0.000 2.096 503 R HA -0.160 4.064 4.340 -0.192 0.000 0.235 503 R C 2.267 178.580 176.300 0.021 0.000 1.127 503 R CA 0.885 56.994 56.100 0.015 0.000 0.968 503 R CB -0.208 30.090 30.300 -0.003 0.000 0.861 503 R HN 0.212 nan 8.270 nan 0.000 0.440 504 L N 0.616 121.861 121.223 0.037 0.000 2.017 504 L HA -0.080 4.145 4.340 -0.192 0.000 0.208 504 L C 2.219 179.113 176.870 0.040 0.000 1.073 504 L CA 2.250 57.115 54.840 0.041 0.000 0.745 504 L CB -0.689 41.412 42.059 0.071 0.000 0.894 504 L HN 0.219 nan 8.230 nan 0.000 0.432 505 A N -1.144 121.704 122.820 0.048 0.000 1.933 505 A HA -0.244 3.961 4.320 -0.192 0.000 0.218 505 A C 2.186 179.793 177.584 0.038 0.000 1.175 505 A CA 1.739 53.800 52.037 0.040 0.000 0.628 505 A CB -0.582 18.441 19.000 0.038 0.000 0.814 505 A HN 0.657 nan 8.150 nan 0.000 0.444 506 Q N -0.291 119.531 119.800 0.035 0.000 2.084 506 Q HA -0.094 4.131 4.340 -0.192 0.000 0.202 506 Q C 2.057 178.084 176.000 0.046 0.000 0.978 506 Q CA 1.552 57.378 55.803 0.037 0.000 0.844 506 Q CB -0.353 28.404 28.738 0.031 0.000 0.898 506 Q HN 0.683 nan 8.270 nan 0.000 0.426 507 L N 0.059 121.301 121.223 0.031 0.000 2.017 507 L HA -0.195 4.030 4.340 -0.192 0.000 0.208 507 L C 2.216 179.117 176.870 0.050 0.000 1.073 507 L CA 1.045 55.900 54.840 0.024 0.000 0.745 507 L CB -0.447 41.605 42.059 -0.013 0.000 0.894 507 L HN 0.284 nan 8.230 nan 0.000 0.432 508 L N -0.629 120.620 121.223 0.044 0.000 2.217 508 L HA -0.166 4.059 4.340 -0.192 0.000 0.211 508 L C 2.389 179.299 176.870 0.067 0.000 1.107 508 L CA 0.712 55.583 54.840 0.052 0.000 0.783 508 L CB -0.350 41.734 42.059 0.042 0.000 0.919 508 L HN 0.297 nan 8.230 nan 0.000 0.442 509 L N -0.568 120.694 121.223 0.065 0.000 2.291 509 L HA -0.155 4.070 4.340 -0.192 0.000 0.214 509 L C 2.405 179.335 176.870 0.099 0.000 1.120 509 L CA 0.340 55.221 54.840 0.069 0.000 0.799 509 L CB -0.242 41.847 42.059 0.051 0.000 0.925 509 L HN 0.229 nan 8.230 nan 0.000 0.446 510 I N 0.073 120.718 120.570 0.126 0.000 2.286 510 I HA -0.260 3.794 4.170 -0.192 0.000 0.248 510 I C 2.412 178.645 176.117 0.193 0.000 1.115 510 I CA 1.434 62.848 61.300 0.190 0.000 1.392 510 I CB -0.969 37.201 38.000 0.284 0.000 1.065 510 I HN 0.241 nan 8.210 nan 0.000 0.418 511 L N -0.148 121.165 121.223 0.149 0.000 2.187 511 L HA -0.208 4.016 4.340 -0.192 0.000 0.213 511 L C 2.627 179.567 176.870 0.117 0.000 1.100 511 L CA 1.368 56.283 54.840 0.125 0.000 0.765 511 L CB -0.670 41.444 42.059 0.093 0.000 0.904 511 L HN 0.284 nan 8.230 nan 0.000 0.437 512 S N -0.705 115.068 115.700 0.122 0.000 2.371 512 S HA -0.238 4.116 4.470 -0.192 0.000 0.224 512 S C 2.042 176.734 174.600 0.153 0.000 1.029 512 S CA 1.117 59.386 58.200 0.116 0.000 0.978 512 S CB -0.210 63.046 63.200 0.094 0.000 0.833 512 S HN 0.547 nan 8.310 nan 0.000 0.466 513 H N 0.935 120.046 119.070 0.068 0.000 2.387 513 H HA 0.101 4.554 4.556 -0.172 0.000 0.299 513 H C 1.797 177.185 175.328 0.099 0.000 1.090 513 H CA 2.055 58.150 56.048 0.079 0.000 1.332 513 H CB -0.416 29.377 29.762 0.051 0.000 1.386 513 H HN 0.454 nan 8.280 nan 0.000 0.516 514 I N -0.414 120.199 120.570 0.073 0.000 2.315 514 I HA -0.221 3.833 4.170 -0.192 0.000 0.248 514 I C 2.589 178.692 176.117 -0.024 0.000 1.117 514 I CA 1.135 62.434 61.300 -0.002 0.000 1.404 514 I CB -0.169 37.866 38.000 0.059 0.000 1.071 514 I HN 0.139 nan 8.210 nan 0.000 0.419 515 R N 0.420 120.936 120.500 0.027 0.000 2.091 515 R HA -0.259 3.966 4.340 -0.192 0.000 0.238 515 R C 2.373 178.684 176.300 0.017 0.000 1.136 515 R CA 1.853 57.970 56.100 0.029 0.000 0.959 515 R CB -0.661 29.679 30.300 0.066 0.000 0.856 515 R HN 0.389 nan 8.270 nan 0.000 0.437 516 H N -0.419 118.602 119.070 -0.080 0.000 2.319 516 H HA -0.050 4.413 4.556 -0.156 0.000 0.299 516 H C 1.829 177.069 175.328 -0.147 0.000 1.092 516 H CA 2.570 58.556 56.048 -0.103 0.000 1.302 516 H CB -0.084 29.605 29.762 -0.121 0.000 1.373 516 H HN 0.188 nan 8.280 nan 0.000 0.497 517 M N -1.116 118.344 119.600 -0.232 0.000 2.099 517 M HA -0.179 4.186 4.480 -0.192 0.000 0.262 517 M C 2.648 178.822 176.300 -0.210 0.000 1.067 517 M CA 1.619 56.764 55.300 -0.257 0.000 1.124 517 M CB -0.315 32.142 32.600 -0.238 0.000 1.353 517 M HN 0.284 nan 8.290 nan 0.000 0.410 518 S N 0.881 116.474 115.700 -0.180 0.000 2.365 518 S HA -0.178 4.177 4.470 -0.192 0.000 0.225 518 S C 1.637 176.123 174.600 -0.190 0.000 1.039 518 S CA 1.769 59.847 58.200 -0.203 0.000 1.033 518 S CB -0.366 62.725 63.200 -0.181 0.000 0.887 518 S HN 0.452 nan 8.310 nan 0.000 0.447 519 N N 1.370 119.986 118.700 -0.141 0.000 2.084 519 N HA -0.069 4.556 4.740 -0.192 0.000 0.190 519 N C 1.702 177.132 175.510 -0.134 0.000 1.030 519 N CA 1.077 54.066 53.050 -0.102 0.000 0.849 519 N CB -0.439 38.006 38.487 -0.070 0.000 1.012 519 N HN 0.351 nan 8.380 nan 0.000 0.423 520 K N 0.759 121.024 120.400 -0.224 0.000 2.032 520 K HA -0.053 4.152 4.320 -0.192 0.000 0.209 520 K C 2.104 178.660 176.600 -0.074 0.000 1.048 520 K CA 1.219 57.401 56.287 -0.175 0.000 0.927 520 K CB -1.062 31.283 32.500 -0.259 0.000 0.712 520 K HN 0.313 nan 8.250 nan 0.000 0.441 521 G N 0.698 109.438 108.800 -0.101 0.000 2.408 521 G HA2 -0.247 3.598 3.960 -0.192 0.000 0.217 521 G HA3 -0.247 3.598 3.960 -0.192 0.000 0.217 521 G C 1.617 176.509 174.900 -0.013 0.000 1.150 521 G CA 0.789 45.858 45.100 -0.051 0.000 0.776 521 G HN 0.183 nan 8.290 nan 0.000 0.542 522 M N 1.380 120.925 119.600 -0.091 0.000 2.175 522 M HA -0.001 4.364 4.480 -0.192 0.000 0.264 522 M C 2.524 178.857 176.300 0.055 0.000 1.063 522 M CA 1.743 57.001 55.300 -0.071 0.000 1.119 522 M CB -0.278 32.206 32.600 -0.192 0.000 1.377 522 M HN 0.560 nan 8.290 nan 0.000 0.415 523 E N -2.513 117.716 120.200 0.049 0.000 2.216 523 E HA -0.206 4.029 4.350 -0.192 0.000 0.192 523 E C 2.041 178.719 176.600 0.129 0.000 0.988 523 E CA 0.989 57.440 56.400 0.085 0.000 0.834 523 E CB -0.824 28.896 29.700 0.033 0.000 0.772 523 E HN 0.607 nan 8.360 nan 0.000 0.479 524 H N 1.256 120.344 119.070 0.029 0.000 2.299 524 H HA -0.088 4.332 4.556 -0.226 0.000 0.302 524 H C 2.191 177.550 175.328 0.051 0.000 1.078 524 H CA 1.482 57.546 56.048 0.026 0.000 1.323 524 H CB 0.032 29.791 29.762 -0.004 0.000 1.381 524 H HN 0.232 nan 8.280 nan 0.000 0.498 525 L N 0.824 122.159 121.223 0.187 0.000 2.013 525 L HA -0.254 3.971 4.340 -0.192 0.000 0.212 525 L C 2.445 179.372 176.870 0.094 0.000 1.073 525 L CA 2.007 56.935 54.840 0.145 0.000 0.753 525 L CB -1.405 40.762 42.059 0.180 0.000 0.890 525 L HN 0.305 nan 8.230 nan 0.000 0.432 526 Y N -0.733 119.578 120.300 0.018 0.000 2.181 526 Y HA -0.250 4.170 4.550 -0.217 0.000 0.288 526 Y C 2.943 178.825 175.900 -0.030 0.000 1.146 526 Y CA 1.968 60.075 58.100 0.011 0.000 1.164 526 Y CB -0.388 38.087 38.460 0.026 0.000 0.982 526 Y HN 0.381 nan 8.280 nan 0.000 0.515 527 S N -0.295 115.438 115.700 0.054 0.000 2.370 527 S HA -0.206 4.149 4.470 -0.192 0.000 0.226 527 S C 1.993 176.487 174.600 -0.177 0.000 1.033 527 S CA 1.677 59.835 58.200 -0.069 0.000 1.011 527 S CB -0.337 62.798 63.200 -0.109 0.000 0.852 527 S HN 0.478 nan 8.310 nan 0.000 0.457 528 M N 1.475 120.949 119.600 -0.209 0.000 2.279 528 M HA 0.024 4.389 4.480 -0.192 0.000 0.264 528 M C 2.176 178.397 176.300 -0.131 0.000 1.062 528 M CA 1.291 56.490 55.300 -0.169 0.000 1.099 528 M CB -1.165 31.364 32.600 -0.118 0.000 1.394 528 M HN 0.399 nan 8.290 nan 0.000 0.426 529 K N -0.301 119.999 120.400 -0.167 0.000 2.167 529 K HA -0.066 4.139 4.320 -0.192 0.000 0.203 529 K C 1.851 178.327 176.600 -0.206 0.000 1.052 529 K CA 0.999 57.178 56.287 -0.179 0.000 0.956 529 K CB 0.036 32.406 32.500 -0.217 0.000 0.735 529 K HN 0.351 nan 8.250 nan 0.000 0.451 530 C N 1.021 120.163 119.300 -0.263 0.000 2.448 530 C HA 0.081 4.425 4.460 -0.192 0.000 0.280 530 C C 2.120 177.042 174.990 -0.114 0.000 1.398 530 C CA 0.430 59.332 59.018 -0.195 0.000 1.774 530 C CB -0.467 27.161 27.740 -0.187 0.000 1.888 530 C HN 0.400 nan 8.230 nan 0.000 0.519 531 K N 0.453 120.788 120.400 -0.108 0.000 2.444 531 K HA 0.070 4.275 4.320 -0.192 0.000 0.193 531 K C 0.355 176.916 176.600 -0.064 0.000 1.024 531 K CA 0.052 56.294 56.287 -0.076 0.000 1.077 531 K CB -0.255 32.198 32.500 -0.079 0.000 0.833 531 K HN 0.495 nan 8.250 nan 0.000 0.517 532 N N -0.052 118.604 118.700 -0.072 0.000 2.721 532 N HA -0.194 4.431 4.740 -0.192 0.000 0.249 532 N C 0.495 175.981 175.510 -0.041 0.000 1.072 532 N CA 0.033 53.050 53.050 -0.055 0.000 0.710 532 N CB -0.806 37.655 38.487 -0.044 0.000 0.993 532 N HN -0.054 nan 8.380 nan 0.000 0.547 533 V N -1.081 118.806 119.914 -0.045 0.000 2.490 533 V HA -0.042 3.962 4.120 -0.192 0.000 0.250 533 V C 0.972 177.056 176.094 -0.016 0.000 1.061 533 V CA 1.837 64.120 62.300 -0.029 0.000 1.064 533 V CB 0.180 31.983 31.823 -0.033 0.000 0.670 533 V HN 0.363 nan 8.190 nan 0.000 0.461 534 V N -0.601 119.302 119.914 -0.018 0.000 3.023 534 V HA 0.465 4.469 4.120 -0.192 0.000 0.294 534 V C -2.879 173.207 176.094 -0.013 0.000 1.324 534 V CA -1.758 60.537 62.300 -0.008 0.000 0.979 534 V CB 2.511 34.338 31.823 0.006 0.000 1.093 534 V HN 0.190 nan 8.190 nan 0.000 0.434 535 P HA 0.438 nan 4.420 nan 0.000 0.271 535 P C -1.064 176.232 177.300 -0.006 0.000 1.216 535 P CA 0.076 63.169 63.100 -0.012 0.000 0.771 535 P CB 0.395 32.090 31.700 -0.009 0.000 0.864 536 L N 1.251 122.468 121.223 -0.010 0.000 2.331 536 L HA 0.415 4.639 4.340 -0.192 0.000 0.275 536 L C 0.977 177.838 176.870 -0.014 0.000 1.022 536 L CA -0.951 53.886 54.840 -0.006 0.000 0.812 536 L CB 1.525 43.583 42.059 -0.002 0.000 1.257 536 L HN 0.348 nan 8.230 nan 0.000 0.435 537 S N 0.249 115.938 115.700 -0.019 0.000 2.549 537 S HA -0.085 4.269 4.470 -0.192 0.000 0.278 537 S C 0.774 175.353 174.600 -0.035 0.000 1.344 537 S CA -0.257 57.926 58.200 -0.028 0.000 1.025 537 S CB 0.404 63.579 63.200 -0.042 0.000 0.851 537 S HN 0.679 nan 8.310 nan 0.000 0.530 538 D N 1.660 122.041 120.400 -0.032 0.000 2.144 538 D HA -0.066 4.458 4.640 -0.192 0.000 0.200 538 D C 1.740 178.010 176.300 -0.050 0.000 0.978 538 D CA 0.684 54.665 54.000 -0.031 0.000 0.833 538 D CB -0.298 40.489 40.800 -0.022 0.000 0.961 538 D HN 0.400 nan 8.370 nan 0.000 0.470 539 L N 0.374 121.555 121.223 -0.070 0.000 2.012 539 L HA -0.128 4.097 4.340 -0.192 0.000 0.210 539 L C 1.992 178.756 176.870 -0.177 0.000 1.073 539 L CA 1.374 56.146 54.840 -0.113 0.000 0.748 539 L CB -0.682 41.304 42.059 -0.121 0.000 0.891 539 L HN 0.007 nan 8.230 nan 0.000 0.431 540 L N -1.322 119.796 121.223 -0.174 0.000 2.093 540 L HA -0.143 4.082 4.340 -0.192 0.000 0.208 540 L C 2.283 179.095 176.870 -0.097 0.000 1.085 540 L CA 1.344 56.056 54.840 -0.213 0.000 0.755 540 L CB -0.869 41.114 42.059 -0.127 0.000 0.904 540 L HN 0.211 nan 8.230 nan 0.000 0.435 541 L N -0.548 120.648 121.223 -0.046 0.000 2.083 541 L HA -0.190 4.035 4.340 -0.192 0.000 0.209 541 L C 2.522 179.404 176.870 0.020 0.000 1.083 541 L CA 1.519 56.361 54.840 0.002 0.000 0.752 541 L CB -1.049 41.009 42.059 -0.002 0.000 0.899 541 L HN 0.399 nan 8.230 nan 0.000 0.433 542 E N -1.310 118.880 120.200 -0.015 0.000 2.046 542 E HA -0.186 4.049 4.350 -0.192 0.000 0.190 542 E C 2.168 178.786 176.600 0.029 0.000 0.982 542 E CA 0.953 57.355 56.400 0.004 0.000 0.800 542 E CB -0.135 29.552 29.700 -0.022 0.000 0.756 542 E HN 0.359 nan 8.360 nan 0.000 0.449 543 M N 0.507 120.078 119.600 -0.049 0.000 2.149 543 M HA -0.139 4.226 4.480 -0.192 0.000 0.261 543 M C 2.466 178.933 176.300 0.278 0.000 1.064 543 M CA 1.009 56.318 55.300 0.014 0.000 1.102 543 M CB -0.900 31.374 32.600 -0.542 0.000 1.369 543 M HN 0.126 nan 8.290 nan 0.000 0.408 544 L N 0.942 122.295 121.223 0.217 0.000 2.056 544 L HA -0.145 4.079 4.340 -0.192 0.000 0.207 544 L C 1.344 178.378 176.870 0.274 0.000 1.078 544 L CA 1.962 56.970 54.840 0.280 0.000 0.749 544 L CB -0.772 41.429 42.059 0.237 0.000 0.901 544 L HN 0.196 nan 8.230 nan 0.000 0.433 545 D N -0.863 119.661 120.400 0.206 0.000 2.347 545 D HA 0.029 4.554 4.640 -0.192 0.000 0.215 545 D C 2.060 178.461 176.300 0.167 0.000 0.976 545 D CA 0.920 55.028 54.000 0.180 0.000 0.884 545 D CB 0.065 40.943 40.800 0.130 0.000 0.915 545 D HN 0.427 nan 8.370 nan 0.000 0.526 546 A N -0.496 122.449 122.820 0.208 0.000 2.067 546 A HA -0.093 4.111 4.320 -0.192 0.000 0.217 546 A C 1.504 179.212 177.584 0.207 0.000 1.156 546 A CA 0.697 52.855 52.037 0.202 0.000 0.683 546 A CB -0.395 18.742 19.000 0.227 0.000 0.808 546 A HN 0.343 nan 8.150 nan 0.000 0.455 547 H N -1.173 117.977 119.070 0.133 0.000 2.536 547 H HA 0.235 4.729 4.556 -0.105 0.000 0.276 547 H C 0.023 175.371 175.328 0.033 0.000 1.019 547 H CA 0.246 56.349 56.048 0.091 0.000 1.159 547 H CB 0.262 30.084 29.762 0.099 0.000 1.373 547 H HN 0.341 nan 8.280 nan 0.000 0.584 548 R N 0.677 121.247 120.500 0.117 0.000 2.583 548 R HA 0.272 4.496 4.340 -0.192 0.000 0.329 548 R C -1.448 174.876 176.300 0.041 0.000 1.166 548 R CA -0.091 56.027 56.100 0.031 0.000 1.264 548 R CB 0.662 30.936 30.300 -0.043 0.000 1.324 548 R HN 0.045 nan 8.270 nan 0.000 0.684 549 L N 0.000 121.251 121.223 0.047 0.000 2.949 549 L HA 0.000 4.225 4.340 -0.192 0.000 0.249 549 L CA 0.000 54.866 54.840 0.044 0.000 0.813 549 L CB 0.000 42.089 42.059 0.050 0.000 0.961 549 L HN 0.000 nan 8.230 nan 0.000 0.502