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 2qgw_1_B DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTXXXS TLKSLEEKDH 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 0.000 174.624 174.600 0.040 0.000 1.055 305 S CA 0.000 58.229 58.200 0.048 0.000 1.107 305 S CB 0.000 63.276 63.200 0.127 0.000 0.593 306 L N 1.071 122.307 121.223 0.023 0.000 2.197 306 L HA -0.023 4.309 4.340 -0.013 0.000 0.215 306 L C 2.221 179.098 176.870 0.012 0.000 1.095 306 L CA 2.252 57.100 54.840 0.013 0.000 0.764 306 L CB -1.459 40.604 42.059 0.006 0.000 0.897 306 L HN 0.659 nan 8.230 nan 0.000 0.436 307 A N 0.029 122.863 122.820 0.023 0.000 2.015 307 A HA 0.029 4.342 4.320 -0.013 0.000 0.219 307 A C 2.300 179.882 177.584 -0.003 0.000 1.163 307 A CA 1.419 53.462 52.037 0.010 0.000 0.646 307 A CB -0.777 18.235 19.000 0.021 0.000 0.806 307 A HN 0.496 nan 8.150 nan 0.000 0.448 308 L N -0.199 121.030 121.223 0.010 0.000 2.465 308 L HA -0.031 4.301 4.340 -0.013 0.000 0.224 308 L C 1.487 178.354 176.870 -0.006 0.000 1.145 308 L CA 0.799 55.637 54.840 -0.002 0.000 0.834 308 L CB 0.003 42.071 42.059 0.016 0.000 0.944 308 L HN 0.273 nan 8.230 nan 0.000 0.451 309 S N -0.491 115.206 115.700 -0.004 0.000 2.557 309 S HA 0.272 4.735 4.470 -0.013 0.000 0.223 309 S C 0.589 175.178 174.600 -0.017 0.000 0.969 309 S CA -0.323 57.872 58.200 -0.009 0.000 0.927 309 S CB 0.133 63.331 63.200 -0.003 0.000 0.806 309 S HN 0.147 nan 8.310 nan 0.000 0.489 310 L N 3.012 124.222 121.223 -0.023 0.000 2.397 310 L HA 0.231 4.563 4.340 -0.013 0.000 0.271 310 L C 1.244 178.084 176.870 -0.049 0.000 1.148 310 L CA -0.474 54.346 54.840 -0.033 0.000 0.825 310 L CB 0.575 42.613 42.059 -0.034 0.000 1.117 310 L HN 0.216 nan 8.230 nan 0.000 0.456 311 T N -0.429 114.088 114.554 -0.062 0.000 2.726 311 T HA 0.269 4.612 4.350 -0.013 0.000 0.294 311 T C 1.218 175.836 174.700 -0.136 0.000 1.013 311 T CA -0.141 61.900 62.100 -0.099 0.000 0.996 311 T CB 1.197 70.003 68.868 -0.104 0.000 1.016 311 T HN 0.644 nan 8.240 nan 0.000 0.529 312 A N 0.781 123.459 122.820 -0.237 0.000 1.883 312 A HA -0.101 4.211 4.320 -0.013 0.000 0.217 312 A C 2.085 179.528 177.584 -0.234 0.000 1.186 312 A CA 1.774 53.632 52.037 -0.297 0.000 0.624 312 A CB -1.129 17.497 19.000 -0.623 0.000 0.822 312 A HN 0.910 nan 8.150 nan 0.000 0.444 313 D N -0.484 119.756 120.400 -0.267 0.000 2.144 313 D HA -0.157 4.475 4.640 -0.013 0.000 0.199 313 D C 2.146 178.417 176.300 -0.050 0.000 0.984 313 D CA 1.498 55.441 54.000 -0.095 0.000 0.834 313 D CB -0.401 40.369 40.800 -0.050 0.000 0.955 313 D HN 0.646 nan 8.370 nan 0.000 0.465 314 Q N -0.488 119.276 119.800 -0.060 0.000 2.167 314 Q HA -0.097 4.236 4.340 -0.013 0.000 0.202 314 Q C 2.056 178.036 176.000 -0.033 0.000 0.970 314 Q CA 0.789 56.570 55.803 -0.037 0.000 0.855 314 Q CB -0.056 28.660 28.738 -0.036 0.000 0.911 314 Q HN 0.177 nan 8.270 nan 0.000 0.438 315 M N 0.045 119.617 119.600 -0.047 0.000 2.077 315 M HA -0.142 4.331 4.480 -0.013 0.000 0.261 315 M C 1.897 178.182 176.300 -0.025 0.000 1.070 315 M CA 1.478 56.755 55.300 -0.039 0.000 1.125 315 M CB -0.277 32.294 32.600 -0.048 0.000 1.339 315 M HN -0.006 nan 8.290 nan 0.000 0.409 316 V N -0.599 119.304 119.914 -0.019 0.000 2.231 316 V HA -0.301 3.811 4.120 -0.013 0.000 0.248 316 V C 2.500 178.597 176.094 0.006 0.000 1.054 316 V CA 2.263 64.563 62.300 -0.000 0.000 1.015 316 V CB -1.493 30.343 31.823 0.022 0.000 0.638 316 V HN 0.691 nan 8.190 nan 0.000 0.444 317 S N -0.514 115.190 115.700 0.007 0.000 2.374 317 S HA -0.246 4.217 4.470 -0.013 0.000 0.227 317 S C 2.097 176.706 174.600 0.015 0.000 1.037 317 S CA 1.833 60.041 58.200 0.014 0.000 1.024 317 S CB -0.423 62.783 63.200 0.011 0.000 0.861 317 S HN 0.643 nan 8.310 nan 0.000 0.456 318 A N 1.338 124.160 122.820 0.005 0.000 1.877 318 A HA 0.051 4.363 4.320 -0.013 0.000 0.216 318 A C 2.210 179.803 177.584 0.016 0.000 1.186 318 A CA 1.419 53.458 52.037 0.004 0.000 0.620 318 A CB -0.800 18.192 19.000 -0.013 0.000 0.822 318 A HN 0.568 nan 8.150 nan 0.000 0.443 319 L N -0.631 120.600 121.223 0.014 0.000 2.046 319 L HA -0.200 4.132 4.340 -0.013 0.000 0.208 319 L C 2.595 179.510 176.870 0.075 0.000 1.077 319 L CA 1.181 56.049 54.840 0.046 0.000 0.747 319 L CB -0.664 41.406 42.059 0.018 0.000 0.896 319 L HN 0.376 nan 8.230 nan 0.000 0.432 320 L N -0.393 120.858 121.223 0.045 0.000 2.046 320 L HA -0.240 4.093 4.340 -0.013 0.000 0.208 320 L C 1.983 178.896 176.870 0.071 0.000 1.077 320 L CA 1.381 56.252 54.840 0.052 0.000 0.747 320 L CB -0.575 41.508 42.059 0.040 0.000 0.896 320 L HN 0.253 nan 8.230 nan 0.000 0.432 321 D N -0.053 120.386 120.400 0.065 0.000 2.219 321 D HA -0.114 4.519 4.640 -0.013 0.000 0.205 321 D C 2.109 178.467 176.300 0.097 0.000 0.970 321 D CA 1.087 55.129 54.000 0.069 0.000 0.851 321 D CB 0.041 40.871 40.800 0.050 0.000 0.943 321 D HN 0.302 nan 8.370 nan 0.000 0.488 322 A N 0.440 123.336 122.820 0.126 0.000 2.119 322 A HA -0.054 4.258 4.320 -0.013 0.000 0.216 322 A C 0.865 178.642 177.584 0.321 0.000 1.152 322 A CA 0.328 52.489 52.037 0.207 0.000 0.708 322 A CB -0.040 19.070 19.000 0.185 0.000 0.805 322 A HN -0.016 nan 8.150 nan 0.000 0.460 323 E N 1.677 122.002 120.200 0.209 0.000 2.652 323 E HA 0.048 4.391 4.350 -0.013 0.000 0.255 323 E C -2.062 174.601 176.600 0.106 0.000 0.952 323 E CA -0.895 55.575 56.400 0.117 0.000 0.947 323 E CB 0.193 29.943 29.700 0.084 0.000 0.912 323 E HN 0.403 nan 8.360 nan 0.000 0.489 324 P HA 0.204 nan 4.420 nan 0.000 0.274 324 P C -2.309 175.001 177.300 0.017 0.000 1.246 324 P CA -1.085 62.053 63.100 0.064 0.000 0.795 324 P CB -0.227 31.482 31.700 0.016 0.000 1.006 325 P HA 0.267 nan 4.420 nan 0.000 0.274 325 P C -0.150 177.108 177.300 -0.070 0.000 1.246 325 P CA -0.184 62.887 63.100 -0.047 0.000 0.795 325 P CB 0.727 32.370 31.700 -0.094 0.000 1.006 326 I N 1.644 122.202 120.570 -0.021 0.000 2.322 326 I HA 0.155 4.317 4.170 -0.013 0.000 0.292 326 I C 0.745 176.850 176.117 -0.020 0.000 1.060 326 I CA -0.416 60.865 61.300 -0.032 0.000 1.309 326 I CB 0.058 38.041 38.000 -0.028 0.000 1.415 326 I HN 0.109 nan 8.210 nan 0.000 0.492 327 L N 6.431 127.629 121.223 -0.041 0.000 2.399 327 L HA 0.318 4.650 4.340 -0.013 0.000 0.266 327 L C -0.461 176.425 176.870 0.027 0.000 1.114 327 L CA -0.626 54.230 54.840 0.028 0.000 0.804 327 L CB 0.626 42.686 42.059 0.002 0.000 1.146 327 L HN 0.379 nan 8.230 nan 0.000 0.451 328 Y N 0.310 120.622 120.300 0.020 0.000 2.299 328 Y HA 0.134 4.677 4.550 -0.012 0.000 0.326 328 Y C 0.951 176.888 175.900 0.063 0.000 1.164 328 Y CA -0.280 57.845 58.100 0.042 0.000 1.234 328 Y CB 1.526 40.011 38.460 0.042 0.000 1.219 328 Y HN 0.607 nan 8.280 nan 0.000 0.497 329 S N 0.978 116.775 115.700 0.161 0.000 2.624 329 S HA 0.134 4.596 4.470 -0.013 0.000 0.263 329 S C 0.261 174.984 174.600 0.205 0.000 1.287 329 S CA -0.717 57.582 58.200 0.165 0.000 0.990 329 S CB 0.712 63.998 63.200 0.144 0.000 0.950 329 S HN 0.747 nan 8.310 nan 0.000 0.561 330 E N 0.038 120.338 120.200 0.166 0.000 2.304 330 E HA 0.084 4.426 4.350 -0.013 0.000 0.212 330 E C -0.723 175.962 176.600 0.141 0.000 1.185 330 E CA -0.598 55.882 56.400 0.133 0.000 1.326 330 E CB -0.476 29.276 29.700 0.087 0.000 1.283 330 E HN 0.714 nan 8.360 nan 0.000 0.440 331 Y N 2.160 122.500 120.300 0.066 0.000 2.605 331 Y HA 0.035 4.578 4.550 -0.012 0.000 0.336 331 Y C -0.288 175.611 175.900 -0.003 0.000 1.111 331 Y CA -0.540 57.584 58.100 0.040 0.000 1.422 331 Y CB 0.539 39.041 38.460 0.070 0.000 1.193 331 Y HN 0.048 nan 8.280 nan 0.000 0.526 332 D N 9.326 129.360 120.400 -0.610 0.000 2.347 332 D HA 0.202 4.835 4.640 -0.013 0.000 0.235 332 D C -1.844 173.824 176.300 -1.053 0.000 1.149 332 D CA -2.452 51.184 54.000 -0.607 0.000 0.850 332 D CB 1.324 41.932 40.800 -0.321 0.000 1.061 332 D HN 0.370 nan 8.370 nan 0.000 0.487 333 P HA -0.029 nan 4.420 nan 0.000 0.242 333 P C 0.444 177.540 177.300 -0.339 0.000 1.197 333 P CA 0.594 63.269 63.100 -0.708 0.000 0.765 333 P CB 0.033 31.634 31.700 -0.165 0.000 0.936 334 T N -3.198 111.174 114.554 -0.304 0.000 3.269 334 T HA 0.361 4.703 4.350 -0.013 0.000 0.269 334 T C 0.397 174.989 174.700 -0.181 0.000 0.993 334 T CA -0.578 61.412 62.100 -0.182 0.000 0.909 334 T CB -0.111 68.681 68.868 -0.127 0.000 1.115 334 T HN -0.064 nan 8.240 nan 0.000 0.543 335 R N 1.617 121.968 120.500 -0.248 0.000 2.744 335 R HA 0.570 4.902 4.340 -0.013 0.000 0.279 335 R C -2.819 173.355 176.300 -0.209 0.000 0.977 335 R CA -1.992 53.992 56.100 -0.193 0.000 0.906 335 R CB 1.602 31.791 30.300 -0.185 0.000 1.197 335 R HN 0.221 nan 8.270 nan 0.000 0.463 336 P HA 0.126 nan 4.420 nan 0.000 0.275 336 P C -0.664 176.607 177.300 -0.048 0.000 1.227 336 P CA -0.066 62.988 63.100 -0.076 0.000 0.781 336 P CB 0.439 32.132 31.700 -0.011 0.000 0.906 337 F N 1.147 121.133 119.950 0.061 0.000 2.518 337 F HA 0.130 4.649 4.527 -0.013 0.000 0.359 337 F C 1.662 177.475 175.800 0.021 0.000 1.118 337 F CA 0.577 58.609 58.000 0.054 0.000 1.287 337 F CB 0.693 39.720 39.000 0.045 0.000 1.132 337 F HN 0.374 nan 8.300 nan 0.000 0.587 338 S N 1.227 117.080 115.700 0.254 0.000 2.745 338 S HA 0.274 4.737 4.470 -0.013 0.000 0.306 338 S C 0.706 175.357 174.600 0.086 0.000 1.137 338 S CA -0.737 57.540 58.200 0.128 0.000 0.900 338 S CB 1.603 64.850 63.200 0.078 0.000 1.176 338 S HN 0.755 nan 8.310 nan 0.000 0.520 339 E N 0.459 120.678 120.200 0.031 0.000 2.077 339 E HA -0.142 4.201 4.350 -0.013 0.000 0.193 339 E C 1.986 178.592 176.600 0.010 0.000 0.989 339 E CA 1.358 57.756 56.400 -0.002 0.000 0.800 339 E CB -0.570 29.125 29.700 -0.010 0.000 0.746 339 E HN 0.743 nan 8.360 nan 0.000 0.452 340 A N 0.970 123.804 122.820 0.024 0.000 1.873 340 A HA -0.181 4.131 4.320 -0.013 0.000 0.215 340 A C 2.390 180.005 177.584 0.051 0.000 1.186 340 A CA 2.043 54.096 52.037 0.026 0.000 0.616 340 A CB -0.809 18.203 19.000 0.021 0.000 0.823 340 A HN 0.471 nan 8.150 nan 0.000 0.442 341 S N -0.659 115.094 115.700 0.088 0.000 2.383 341 S HA -0.171 4.292 4.470 -0.013 0.000 0.227 341 S C 2.078 176.780 174.600 0.171 0.000 1.026 341 S CA 1.613 59.893 58.200 0.133 0.000 0.981 341 S CB -0.524 62.775 63.200 0.164 0.000 0.818 341 S HN 0.553 nan 8.310 nan 0.000 0.472 342 M N 0.286 119.971 119.600 0.141 0.000 2.156 342 M HA 0.032 4.504 4.480 -0.013 0.000 0.264 342 M C 2.063 178.342 176.300 -0.036 0.000 1.067 342 M CA 1.384 56.694 55.300 0.017 0.000 1.131 342 M CB -0.205 32.264 32.600 -0.219 0.000 1.368 342 M HN 0.235 nan 8.290 nan 0.000 0.416 343 M N 0.107 119.699 119.600 -0.014 0.000 2.159 343 M HA -0.089 4.383 4.480 -0.013 0.000 0.263 343 M C 2.259 178.572 176.300 0.022 0.000 1.063 343 M CA 1.731 57.034 55.300 0.005 0.000 1.110 343 M CB -1.969 30.643 32.600 0.020 0.000 1.374 343 M HN 0.479 nan 8.290 nan 0.000 0.411 344 G N 0.351 109.173 108.800 0.037 0.000 2.446 344 G HA2 -0.186 3.767 3.960 -0.013 0.000 0.217 344 G HA3 -0.186 3.767 3.960 -0.013 0.000 0.217 344 G C 1.689 176.622 174.900 0.055 0.000 1.168 344 G CA 0.553 45.681 45.100 0.047 0.000 0.771 344 G HN 0.394 nan 8.290 nan 0.000 0.551 345 L N 0.005 121.270 121.223 0.069 0.000 2.012 345 L HA -0.090 4.243 4.340 -0.013 0.000 0.210 345 L C 2.978 179.859 176.870 0.020 0.000 1.073 345 L CA 0.884 55.768 54.840 0.072 0.000 0.748 345 L CB -0.468 41.662 42.059 0.118 0.000 0.891 345 L HN 0.209 nan 8.230 nan 0.000 0.431 346 L N -0.641 120.556 121.223 -0.043 0.000 2.093 346 L HA -0.170 4.163 4.340 -0.013 0.000 0.208 346 L C 2.789 179.695 176.870 0.060 0.000 1.085 346 L CA 1.873 56.679 54.840 -0.056 0.000 0.755 346 L CB -1.040 40.941 42.059 -0.129 0.000 0.904 346 L HN 0.495 nan 8.230 nan 0.000 0.435 347 T N -3.420 111.173 114.554 0.065 0.000 2.937 347 T HA -0.124 4.218 4.350 -0.013 0.000 0.260 347 T C 1.605 176.350 174.700 0.074 0.000 1.051 347 T CA 1.041 63.194 62.100 0.087 0.000 1.141 347 T CB -0.482 68.429 68.868 0.073 0.000 0.879 347 T HN 0.254 nan 8.240 nan 0.000 0.459 348 N N 1.314 120.052 118.700 0.064 0.000 2.069 348 N HA -0.119 4.613 4.740 -0.013 0.000 0.191 348 N C 1.824 177.383 175.510 0.082 0.000 1.031 348 N CA 1.469 54.559 53.050 0.066 0.000 0.852 348 N CB -0.681 37.845 38.487 0.066 0.000 1.018 348 N HN 0.323 nan 8.380 nan 0.000 0.423 349 L N 0.436 121.714 121.223 0.092 0.000 1.994 349 L HA 0.091 4.423 4.340 -0.013 0.000 0.208 349 L C 2.301 179.245 176.870 0.123 0.000 1.071 349 L CA 2.060 56.965 54.840 0.108 0.000 0.745 349 L CB -1.327 40.802 42.059 0.116 0.000 0.892 349 L HN 0.298 nan 8.230 nan 0.000 0.431 350 A N -0.716 122.190 122.820 0.143 0.000 1.917 350 A HA -0.338 3.975 4.320 -0.013 0.000 0.219 350 A C 2.085 179.744 177.584 0.126 0.000 1.182 350 A CA 2.171 54.314 52.037 0.177 0.000 0.633 350 A CB -1.151 17.997 19.000 0.247 0.000 0.819 350 A HN 0.654 nan 8.150 nan 0.000 0.448 351 D N -1.229 119.220 120.400 0.082 0.000 2.144 351 D HA -0.127 4.505 4.640 -0.013 0.000 0.200 351 D C 2.158 178.498 176.300 0.068 0.000 0.978 351 D CA 1.292 55.316 54.000 0.040 0.000 0.833 351 D CB -0.085 40.730 40.800 0.025 0.000 0.961 351 D HN 0.431 nan 8.370 nan 0.000 0.470 352 R N -0.119 120.441 120.500 0.100 0.000 2.093 352 R HA 0.025 4.358 4.340 -0.013 0.000 0.224 352 R C 2.250 178.678 176.300 0.214 0.000 1.101 352 R CA 0.986 57.172 56.100 0.144 0.000 0.979 352 R CB -0.049 30.334 30.300 0.139 0.000 0.877 352 R HN 0.342 nan 8.270 nan 0.000 0.441 353 E N 0.678 120.977 120.200 0.166 0.000 2.153 353 E HA -0.171 4.172 4.350 -0.013 0.000 0.194 353 E C 1.957 178.666 176.600 0.183 0.000 0.988 353 E CA 0.781 57.281 56.400 0.167 0.000 0.811 353 E CB -0.010 29.762 29.700 0.121 0.000 0.746 353 E HN 0.286 nan 8.360 nan 0.000 0.466 354 L N 0.392 121.701 121.223 0.143 0.000 2.046 354 L HA -0.205 4.127 4.340 -0.013 0.000 0.208 354 L C 2.423 179.352 176.870 0.098 0.000 1.077 354 L CA 0.842 55.748 54.840 0.110 0.000 0.747 354 L CB -0.335 41.738 42.059 0.024 0.000 0.896 354 L HN 0.060 nan 8.230 nan 0.000 0.432 355 V N -0.979 118.982 119.914 0.079 0.000 2.343 355 V HA -0.320 3.792 4.120 -0.013 0.000 0.247 355 V C 2.374 178.454 176.094 -0.022 0.000 1.051 355 V CA 1.703 64.007 62.300 0.006 0.000 1.036 355 V CB -0.882 30.914 31.823 -0.045 0.000 0.654 355 V HN 0.493 nan 8.190 nan 0.000 0.451 356 H N -1.093 118.023 119.070 0.077 0.000 2.491 356 H HA -0.027 4.521 4.556 -0.014 0.000 0.290 356 H C 2.178 177.589 175.328 0.137 0.000 1.050 356 H CA 1.671 57.775 56.048 0.094 0.000 1.309 356 H CB 0.097 29.905 29.762 0.077 0.000 1.392 356 H HN 0.407 nan 8.280 nan 0.000 0.554 357 M N 0.446 120.187 119.600 0.236 0.000 2.236 357 M HA -0.107 4.365 4.480 -0.013 0.000 0.266 357 M C 1.592 178.065 176.300 0.288 0.000 1.070 357 M CA 0.881 56.349 55.300 0.281 0.000 1.137 357 M CB 0.179 32.905 32.600 0.211 0.000 1.378 357 M HN 0.031 nan 8.290 nan 0.000 0.426 358 I N 1.431 122.095 120.570 0.157 0.000 2.208 358 I HA -0.303 3.860 4.170 -0.013 0.000 0.245 358 I C 1.992 178.143 176.117 0.056 0.000 1.097 358 I CA 1.463 62.815 61.300 0.087 0.000 1.363 358 I CB -2.033 36.003 38.000 0.060 0.000 1.051 358 I HN 0.430 nan 8.210 nan 0.000 0.413 359 N N -0.542 118.204 118.700 0.076 0.000 2.270 359 N HA -0.209 4.523 4.740 -0.013 0.000 0.181 359 N C 1.828 177.388 175.510 0.083 0.000 1.016 359 N CA 0.998 54.083 53.050 0.059 0.000 0.870 359 N CB -0.247 38.264 38.487 0.040 0.000 0.979 359 N HN 0.524 nan 8.380 nan 0.000 0.431 360 W N 2.586 123.868 121.300 -0.030 0.000 2.335 360 W HA -0.106 4.533 4.660 -0.034 0.000 0.311 360 W C 2.354 178.786 176.519 -0.146 0.000 1.213 360 W CA 2.041 59.352 57.345 -0.057 0.000 1.274 360 W CB -0.396 29.040 29.460 -0.039 0.000 1.148 360 W HN 0.014 nan 8.180 nan 0.000 0.498 361 A N 0.953 123.455 122.820 -0.529 0.000 1.902 361 A HA -0.221 4.092 4.320 -0.013 0.000 0.217 361 A C 1.976 179.026 177.584 -0.890 0.000 1.181 361 A CA 2.044 53.358 52.037 -1.205 0.000 0.623 361 A CB -0.834 17.467 19.000 -1.166 0.000 0.818 361 A HN 0.405 nan 8.150 nan 0.000 0.443 362 K N -0.561 119.635 120.400 -0.340 0.000 2.160 362 K HA -0.171 4.141 4.320 -0.013 0.000 0.206 362 K C 1.918 178.461 176.600 -0.094 0.000 1.047 362 K CA 1.580 57.847 56.287 -0.033 0.000 0.930 362 K CB -0.189 32.325 32.500 0.023 0.000 0.720 362 K HN 0.424 nan 8.250 nan 0.000 0.450 363 R N 0.569 120.937 120.500 -0.220 0.000 2.297 363 R HA 0.078 4.410 4.340 -0.013 0.000 0.197 363 R C 0.067 176.224 176.300 -0.238 0.000 0.943 363 R CA -0.017 55.980 56.100 -0.171 0.000 1.038 363 R CB 0.375 30.610 30.300 -0.108 0.000 0.957 363 R HN -0.083 nan 8.270 nan 0.000 0.484 364 V N 4.006 123.669 119.914 -0.419 0.000 2.439 364 V HA 0.104 4.217 4.120 -0.013 0.000 0.271 364 V C -2.076 173.930 176.094 -0.147 0.000 1.040 364 V CA -1.694 60.377 62.300 -0.382 0.000 1.002 364 V CB 0.853 32.284 31.823 -0.653 0.000 1.000 364 V HN -0.023 nan 8.190 nan 0.000 0.477 365 P HA 0.147 nan 4.420 nan 0.000 0.261 365 P C 1.041 178.344 177.300 0.006 0.000 1.173 365 P CA 1.595 64.676 63.100 -0.032 0.000 0.760 365 P CB 0.481 32.157 31.700 -0.040 0.000 0.783 366 G N 2.496 111.340 108.800 0.073 0.000 2.268 366 G HA2 -0.380 3.573 3.960 -0.013 0.000 0.240 366 G HA3 -0.380 3.573 3.960 -0.013 0.000 0.240 366 G C 0.889 175.931 174.900 0.237 0.000 1.010 366 G CA 0.228 45.437 45.100 0.181 0.000 0.618 366 G HN 0.502 nan 8.290 nan 0.000 0.516 367 F N 2.331 122.271 119.950 -0.017 0.000 2.146 367 F HA 0.030 4.551 4.527 -0.011 0.000 0.298 367 F C 2.720 178.502 175.800 -0.030 0.000 1.096 367 F CA 2.832 60.803 58.000 -0.048 0.000 1.275 367 F CB -0.168 38.740 39.000 -0.153 0.000 1.008 367 F HN 0.444 nan 8.300 nan 0.000 0.480 368 V N -2.449 117.508 119.914 0.073 0.000 2.913 368 V HA -0.158 3.955 4.120 -0.013 0.000 0.260 368 V C 1.558 177.594 176.094 -0.098 0.000 1.098 368 V CA 1.820 64.107 62.300 -0.022 0.000 1.121 368 V CB -0.940 30.904 31.823 0.034 0.000 0.714 368 V HN 0.229 nan 8.190 nan 0.000 0.487 369 D N 0.979 121.321 120.400 -0.098 0.000 2.269 369 D HA 0.099 4.732 4.640 -0.013 0.000 0.208 369 D C 1.020 177.164 176.300 -0.260 0.000 0.963 369 D CA 0.604 54.486 54.000 -0.198 0.000 0.864 369 D CB -0.027 40.573 40.800 -0.333 0.000 0.936 369 D HN 0.457 nan 8.370 nan 0.000 0.505 370 L N 1.091 122.160 121.223 -0.257 0.000 2.466 370 L HA 0.125 4.457 4.340 -0.013 0.000 0.257 370 L C 1.366 178.108 176.870 -0.213 0.000 1.189 370 L CA -0.512 54.179 54.840 -0.248 0.000 0.813 370 L CB 0.385 42.260 42.059 -0.306 0.000 1.118 370 L HN -0.045 nan 8.230 nan 0.000 0.471 371 T N -1.574 112.892 114.554 -0.146 0.000 2.766 371 T HA 0.072 4.414 4.350 -0.013 0.000 0.295 371 T C 0.932 175.582 174.700 -0.083 0.000 1.024 371 T CA -0.648 61.399 62.100 -0.088 0.000 1.018 371 T CB 0.790 69.634 68.868 -0.040 0.000 1.002 371 T HN 0.417 nan 8.240 nan 0.000 0.532 372 L N 0.448 121.659 121.223 -0.020 0.000 2.083 372 L HA 0.029 4.361 4.340 -0.013 0.000 0.209 372 L C 2.443 179.323 176.870 0.016 0.000 1.083 372 L CA 1.891 56.729 54.840 -0.003 0.000 0.752 372 L CB -1.542 40.540 42.059 0.039 0.000 0.899 372 L HN 0.856 nan 8.230 nan 0.000 0.433 373 H N -0.848 118.202 119.070 -0.033 0.000 2.457 373 H HA -0.086 4.463 4.556 -0.013 0.000 0.294 373 H C 1.715 177.049 175.328 0.010 0.000 1.064 373 H CA 1.529 57.573 56.048 -0.007 0.000 1.330 373 H CB 0.102 29.855 29.762 -0.014 0.000 1.395 373 H HN 0.371 nan 8.280 nan 0.000 0.541 374 D N -0.317 120.123 120.400 0.067 0.000 2.183 374 D HA -0.083 4.549 4.640 -0.013 0.000 0.205 374 D C 1.990 178.279 176.300 -0.018 0.000 0.962 374 D CA 0.641 54.662 54.000 0.034 0.000 0.849 374 D CB -0.094 40.691 40.800 -0.025 0.000 0.978 374 D HN 0.457 nan 8.370 nan 0.000 0.488 375 Q N 0.358 120.069 119.800 -0.147 0.000 2.061 375 Q HA -0.108 4.224 4.340 -0.013 0.000 0.204 375 Q C 2.338 178.410 176.000 0.120 0.000 0.984 375 Q CA 0.939 56.641 55.803 -0.168 0.000 0.846 375 Q CB -0.072 28.488 28.738 -0.296 0.000 0.902 375 Q HN 0.112 nan 8.270 nan 0.000 0.421 376 V N 0.458 120.402 119.914 0.050 0.000 2.252 376 V HA -0.326 3.786 4.120 -0.013 0.000 0.249 376 V C 2.222 178.375 176.094 0.098 0.000 1.056 376 V CA 2.427 64.754 62.300 0.045 0.000 1.022 376 V CB -0.683 31.088 31.823 -0.087 0.000 0.641 376 V HN 0.465 nan 8.190 nan 0.000 0.445 377 H N -0.350 118.729 119.070 0.016 0.000 2.352 377 H HA -0.130 4.419 4.556 -0.011 0.000 0.299 377 H C 2.049 177.425 175.328 0.080 0.000 1.097 377 H CA 1.989 58.059 56.048 0.036 0.000 1.311 377 H CB -0.294 29.481 29.762 0.022 0.000 1.377 377 H HN 0.314 nan 8.280 nan 0.000 0.504 378 L N -0.416 120.786 121.223 -0.035 0.000 1.994 378 L HA -0.191 4.141 4.340 -0.013 0.000 0.208 378 L C 2.597 179.499 176.870 0.054 0.000 1.071 378 L CA 1.409 56.233 54.840 -0.027 0.000 0.745 378 L CB -0.503 41.660 42.059 0.173 0.000 0.892 378 L HN 0.330 nan 8.230 nan 0.000 0.431 379 L N -0.629 120.693 121.223 0.165 0.000 2.056 379 L HA -0.206 4.126 4.340 -0.013 0.000 0.207 379 L C 2.526 179.552 176.870 0.260 0.000 1.078 379 L CA 1.165 56.128 54.840 0.205 0.000 0.749 379 L CB -0.386 41.797 42.059 0.207 0.000 0.901 379 L HN 0.272 nan 8.230 nan 0.000 0.433 380 E N -0.901 119.415 120.200 0.193 0.000 2.085 380 E HA -0.303 4.039 4.350 -0.013 0.000 0.194 380 E C 2.314 179.156 176.600 0.403 0.000 0.994 380 E CA 1.643 58.212 56.400 0.282 0.000 0.801 380 E CB -0.234 29.555 29.700 0.149 0.000 0.743 380 E HN 0.557 nan 8.360 nan 0.000 0.453 381 C N 0.068 119.417 119.300 0.082 0.000 2.429 381 C HA -0.014 4.438 4.460 -0.013 0.000 0.277 381 C C 2.547 177.653 174.990 0.194 0.000 1.262 381 C CA 1.360 60.400 59.018 0.036 0.000 1.733 381 C CB -0.643 26.952 27.740 -0.242 0.000 2.010 381 C HN 0.451 nan 8.230 nan 0.000 0.483 382 A N 0.120 123.029 122.820 0.148 0.000 2.343 382 A HA 0.186 4.498 4.320 -0.013 0.000 0.223 382 A C 1.871 179.492 177.584 0.061 0.000 1.214 382 A CA 0.393 52.475 52.037 0.075 0.000 0.900 382 A CB -0.791 18.256 19.000 0.079 0.000 0.942 382 A HN 0.909 nan 8.150 nan 0.000 0.507 383 W N -0.387 120.963 121.300 0.084 0.000 2.321 383 W HA -0.232 4.420 4.660 -0.013 0.000 0.306 383 W C 1.117 177.657 176.519 0.035 0.000 1.217 383 W CA 1.421 58.806 57.345 0.065 0.000 1.257 383 W CB -1.067 28.437 29.460 0.074 0.000 1.145 383 W HN 0.294 nan 8.180 nan 0.000 0.509 384 L N 1.740 122.405 121.223 -0.930 0.000 2.179 384 L HA -0.026 4.306 4.340 -0.013 0.000 0.208 384 L C 2.614 179.261 176.870 -0.371 0.000 1.096 384 L CA 1.844 56.163 54.840 -0.868 0.000 0.779 384 L CB -0.834 40.437 42.059 -1.314 0.000 0.922 384 L HN -0.032 nan 8.230 nan 0.000 0.443 385 E N -0.296 119.740 120.200 -0.274 0.000 2.058 385 E HA -0.250 4.092 4.350 -0.013 0.000 0.194 385 E C 2.228 178.787 176.600 -0.068 0.000 0.997 385 E CA 1.833 58.158 56.400 -0.124 0.000 0.801 385 E CB -0.225 29.436 29.700 -0.065 0.000 0.746 385 E HN 0.530 nan 8.360 nan 0.000 0.450 386 I N 1.117 121.658 120.570 -0.049 0.000 2.142 386 I HA -0.305 3.858 4.170 -0.013 0.000 0.240 386 I C 2.474 178.560 176.117 -0.052 0.000 1.078 386 I CA 1.050 62.318 61.300 -0.054 0.000 1.343 386 I CB -0.305 37.678 38.000 -0.029 0.000 1.046 386 I HN 0.110 nan 8.210 nan 0.000 0.405 387 L N -0.269 120.944 121.223 -0.017 0.000 2.013 387 L HA -0.280 4.053 4.340 -0.013 0.000 0.212 387 L C 2.697 179.546 176.870 -0.035 0.000 1.073 387 L CA 1.667 56.511 54.840 0.007 0.000 0.753 387 L CB -0.478 41.630 42.059 0.081 0.000 0.890 387 L HN 0.309 nan 8.230 nan 0.000 0.432 388 M N -0.908 118.651 119.600 -0.069 0.000 2.132 388 M HA -0.231 4.241 4.480 -0.013 0.000 0.263 388 M C 2.376 178.630 176.300 -0.076 0.000 1.065 388 M CA 1.699 56.937 55.300 -0.103 0.000 1.122 388 M CB -0.248 32.284 32.600 -0.113 0.000 1.365 388 M HN 0.247 nan 8.290 nan 0.000 0.411 389 I N 0.125 120.702 120.570 0.012 0.000 2.315 389 I HA -0.182 3.980 4.170 -0.013 0.000 0.248 389 I C 2.225 178.510 176.117 0.279 0.000 1.117 389 I CA 1.395 62.787 61.300 0.153 0.000 1.404 389 I CB -0.403 37.737 38.000 0.234 0.000 1.071 389 I HN 0.292 nan 8.210 nan 0.000 0.419 390 G N 1.204 110.133 108.800 0.215 0.000 2.446 390 G HA2 -0.337 3.615 3.960 -0.013 0.000 0.217 390 G HA3 -0.337 3.615 3.960 -0.013 0.000 0.217 390 G C 1.584 176.497 174.900 0.020 0.000 1.168 390 G CA 1.099 46.320 45.100 0.202 0.000 0.771 390 G HN 0.435 nan 8.290 nan 0.000 0.551 391 L N 0.704 121.863 121.223 -0.108 0.000 2.042 391 L HA -0.022 4.310 4.340 -0.013 0.000 0.210 391 L C 2.800 179.477 176.870 -0.322 0.000 1.076 391 L CA 1.595 56.261 54.840 -0.290 0.000 0.749 391 L CB -0.428 41.357 42.059 -0.457 0.000 0.893 391 L HN 0.076 nan 8.230 nan 0.000 0.432 392 V N -0.827 118.914 119.914 -0.289 0.000 2.453 392 V HA -0.265 3.847 4.120 -0.013 0.000 0.247 392 V C 2.164 178.072 176.094 -0.310 0.000 1.048 392 V CA 1.901 63.952 62.300 -0.415 0.000 1.049 392 V CB -0.918 30.523 31.823 -0.636 0.000 0.672 392 V HN 0.756 nan 8.190 nan 0.000 0.457 393 W N 1.453 122.590 121.300 -0.273 0.000 2.333 393 W HA -0.212 4.470 4.660 0.036 0.000 0.316 393 W C 2.556 178.910 176.519 -0.274 0.000 1.215 393 W CA 1.764 58.947 57.345 -0.270 0.000 1.278 393 W CB -0.286 28.613 29.460 -0.935 0.000 1.154 393 W HN 0.153 nan 8.180 nan 0.000 0.486 394 R N 0.116 120.418 120.500 -0.329 0.000 2.127 394 R HA -0.114 4.218 4.340 -0.013 0.000 0.238 394 R C 2.174 178.300 176.300 -0.290 0.000 1.134 394 R CA 1.740 57.634 56.100 -0.344 0.000 0.975 394 R CB -0.524 29.650 30.300 -0.211 0.000 0.865 394 R HN 0.042 nan 8.270 nan 0.000 0.447 395 S N 0.404 115.932 115.700 -0.287 0.000 2.593 395 S HA 0.088 4.550 4.470 -0.013 0.000 0.217 395 S C 1.589 176.074 174.600 -0.191 0.000 0.966 395 S CA 0.075 58.155 58.200 -0.201 0.000 0.914 395 S CB 0.136 63.161 63.200 -0.293 0.000 0.776 395 S HN 0.236 nan 8.310 nan 0.000 0.523 396 M N 1.652 121.068 119.600 -0.306 0.000 2.089 396 M HA -0.209 4.263 4.480 -0.013 0.000 0.257 396 M C 1.976 178.105 176.300 -0.285 0.000 1.071 396 M CA 1.690 56.812 55.300 -0.295 0.000 1.096 396 M CB -0.412 31.916 32.600 -0.452 0.000 1.330 396 M HN 0.443 nan 8.290 nan 0.000 0.403 397 E N -1.083 118.885 120.200 -0.387 0.000 2.403 397 E HA -0.027 4.315 4.350 -0.013 0.000 0.188 397 E C -0.600 175.591 176.600 -0.681 0.000 1.056 397 E CA 0.113 56.210 56.400 -0.504 0.000 0.892 397 E CB -0.243 29.116 29.700 -0.569 0.000 1.049 397 E HN 0.573 nan 8.360 nan 0.000 0.465 398 H N 0.861 119.827 119.070 -0.173 0.000 2.448 398 H HA 0.303 4.851 4.556 -0.014 0.000 0.237 398 H C -2.632 172.618 175.328 -0.130 0.000 1.391 398 H CA -2.224 53.739 56.048 -0.141 0.000 1.477 398 H CB 0.852 30.523 29.762 -0.151 0.000 1.520 398 H HN 0.134 nan 8.280 nan 0.000 0.502 399 P HA 0.048 nan 4.420 nan 0.000 0.262 399 P C 1.122 178.401 177.300 -0.034 0.000 1.199 399 P CA 1.122 64.191 63.100 -0.052 0.000 0.763 399 P CB 0.701 32.368 31.700 -0.055 0.000 0.790 400 G N 2.002 110.773 108.800 -0.047 0.000 2.159 400 G HA2 -0.224 3.728 3.960 -0.013 0.000 0.256 400 G HA3 -0.224 3.728 3.960 -0.013 0.000 0.256 400 G C -0.081 174.794 174.900 -0.042 0.000 0.977 400 G CA -0.134 44.944 45.100 -0.037 0.000 0.652 400 G HN 0.558 nan 8.290 nan 0.000 0.531 401 K N -0.451 119.909 120.400 -0.067 0.000 2.435 401 K HA 0.724 5.037 4.320 -0.013 0.000 0.251 401 K C -0.706 175.778 176.600 -0.194 0.000 0.954 401 K CA -0.997 55.231 56.287 -0.098 0.000 0.820 401 K CB 2.326 34.782 32.500 -0.074 0.000 1.292 401 K HN 0.092 nan 8.250 nan 0.000 0.436 402 L N 2.639 123.700 121.223 -0.270 0.000 2.294 402 L HA 0.380 4.713 4.340 -0.013 0.000 0.283 402 L C -0.181 176.480 176.870 -0.348 0.000 1.015 402 L CA -0.747 53.835 54.840 -0.430 0.000 0.831 402 L CB 1.165 42.796 42.059 -0.714 0.000 1.217 402 L HN 0.428 nan 8.230 nan 0.000 0.420 403 L N 3.472 124.467 121.223 -0.379 0.000 2.387 403 L HA 0.166 4.499 4.340 -0.013 0.000 0.267 403 L C 0.724 177.415 176.870 -0.299 0.000 1.197 403 L CA 0.007 54.651 54.840 -0.326 0.000 1.070 403 L CB -0.079 41.741 42.059 -0.399 0.000 1.349 403 L HN 0.532 nan 8.230 nan 0.000 0.422 404 F N 2.692 122.505 119.950 -0.228 0.000 2.126 404 F HA -0.071 4.451 4.527 -0.008 0.000 0.299 404 F C 1.481 177.184 175.800 -0.161 0.000 1.096 404 F CA 1.287 59.186 58.000 -0.169 0.000 1.255 404 F CB -0.087 38.834 39.000 -0.132 0.000 0.997 404 F HN 0.532 nan 8.300 nan 0.000 0.479 405 A N -1.890 120.915 122.820 -0.026 0.000 2.609 405 A HA 0.509 4.821 4.320 -0.013 0.000 0.291 405 A C -2.107 175.309 177.584 -0.280 0.000 1.096 405 A CA -1.090 50.843 52.037 -0.174 0.000 0.684 405 A CB 0.413 19.330 19.000 -0.139 0.000 1.282 405 A HN -0.169 nan 8.150 nan 0.000 0.412 406 P HA -0.127 nan 4.420 nan 0.000 0.218 406 P C 0.730 177.888 177.300 -0.238 0.000 1.148 406 P CA 1.777 64.640 63.100 -0.395 0.000 0.822 406 P CB 0.055 31.436 31.700 -0.531 0.000 0.784 407 N N -1.098 117.475 118.700 -0.213 0.000 2.270 407 N HA 0.060 4.792 4.740 -0.013 0.000 0.198 407 N C -0.087 175.403 175.510 -0.033 0.000 1.117 407 N CA 0.088 53.155 53.050 0.029 0.000 0.845 407 N CB -0.223 38.420 38.487 0.260 0.000 0.980 407 N HN 0.089 nan 8.380 nan 0.000 0.486 408 L N 0.902 122.062 121.223 -0.105 0.000 2.470 408 L HA 0.456 4.788 4.340 -0.013 0.000 0.256 408 L C -1.661 175.167 176.870 -0.070 0.000 1.357 408 L CA -0.711 54.056 54.840 -0.121 0.000 0.902 408 L CB 1.047 43.078 42.059 -0.048 0.000 1.121 408 L HN 0.033 nan 8.230 nan 0.000 0.507 409 L N 3.942 125.098 121.223 -0.112 0.000 2.277 409 L HA 0.618 4.951 4.340 -0.013 0.000 0.284 409 L C -1.306 175.529 176.870 -0.059 0.000 1.028 409 L CA -0.057 54.712 54.840 -0.119 0.000 0.835 409 L CB 1.052 42.998 42.059 -0.190 0.000 1.215 409 L HN 0.367 nan 8.230 nan 0.000 0.425 410 L N 4.007 125.227 121.223 -0.005 0.000 2.329 410 L HA 0.553 4.885 4.340 -0.013 0.000 0.279 410 L C -0.546 176.363 176.870 0.066 0.000 1.014 410 L CA -0.976 53.899 54.840 0.059 0.000 0.814 410 L CB 1.882 44.046 42.059 0.175 0.000 1.257 410 L HN 0.600 nan 8.230 nan 0.000 0.424 411 D N 0.438 120.899 120.400 0.102 0.000 2.437 411 D HA 0.216 4.849 4.640 -0.013 0.000 0.259 411 D C 0.936 177.375 176.300 0.232 0.000 1.118 411 D CA -0.899 53.164 54.000 0.106 0.000 1.017 411 D CB 0.742 41.573 40.800 0.051 0.000 1.120 411 D HN 0.522 nan 8.370 nan 0.000 0.541 412 R N 0.156 120.773 120.500 0.194 0.000 2.152 412 R HA -0.107 4.225 4.340 -0.013 0.000 0.232 412 R C 0.655 176.977 176.300 0.036 0.000 1.117 412 R CA 0.833 57.061 56.100 0.214 0.000 0.981 412 R CB -0.527 29.848 30.300 0.126 0.000 0.870 412 R HN 0.276 nan 8.270 nan 0.000 0.451 413 N N 1.093 119.806 118.700 0.022 0.000 2.331 413 N HA -0.111 4.622 4.740 -0.013 0.000 0.180 413 N C 1.501 176.973 175.510 -0.063 0.000 1.019 413 N CA 1.156 54.192 53.050 -0.023 0.000 0.881 413 N CB -0.008 38.478 38.487 -0.001 0.000 0.972 413 N HN 0.508 nan 8.380 nan 0.000 0.435 414 Q N -0.298 119.470 119.800 -0.052 0.000 2.187 414 Q HA 0.061 4.393 4.340 -0.013 0.000 0.199 414 Q C 2.076 177.881 176.000 -0.324 0.000 0.957 414 Q CA 1.007 56.724 55.803 -0.142 0.000 0.857 414 Q CB -0.132 28.543 28.738 -0.105 0.000 0.929 414 Q HN 0.333 nan 8.270 nan 0.000 0.453 415 G N 1.553 110.063 108.800 -0.483 0.000 2.450 415 G HA2 -0.264 3.688 3.960 -0.013 0.000 0.220 415 G HA3 -0.264 3.688 3.960 -0.013 0.000 0.220 415 G C 1.217 175.740 174.900 -0.628 0.000 1.130 415 G CA 0.560 44.967 45.100 -1.155 0.000 0.760 415 G HN 0.216 nan 8.290 nan 0.000 0.557 416 K N -0.365 119.817 120.400 -0.362 0.000 2.281 416 K HA -0.092 4.220 4.320 -0.013 0.000 0.203 416 K C 2.358 178.854 176.600 -0.173 0.000 1.046 416 K CA 0.720 56.878 56.287 -0.216 0.000 0.938 416 K CB -0.410 32.011 32.500 -0.131 0.000 0.737 416 K HN 0.366 nan 8.250 nan 0.000 0.458 417 C N 1.202 120.382 119.300 -0.199 0.000 2.410 417 C HA -0.047 4.405 4.460 -0.013 0.000 0.281 417 C C 0.996 175.910 174.990 -0.127 0.000 1.318 417 C CA 0.254 59.185 59.018 -0.146 0.000 1.776 417 C CB -0.354 27.279 27.740 -0.179 0.000 1.942 417 C HN 0.031 nan 8.230 nan 0.000 0.508 418 V N 2.583 122.393 119.914 -0.174 0.000 2.398 418 V HA 0.257 4.370 4.120 -0.013 0.000 0.286 418 V C -0.001 176.060 176.094 -0.055 0.000 1.026 418 V CA -0.476 61.768 62.300 -0.094 0.000 0.868 418 V CB 1.438 33.209 31.823 -0.087 0.000 0.982 418 V HN 0.530 nan 8.190 nan 0.000 0.443 419 E N 3.955 124.160 120.200 0.008 0.000 2.384 419 E HA 0.414 4.756 4.350 -0.013 0.000 0.266 419 E C 1.059 177.731 176.600 0.120 0.000 1.012 419 E CA 0.377 56.791 56.400 0.024 0.000 0.901 419 E CB 0.705 30.413 29.700 0.014 0.000 0.967 419 E HN 1.037 nan 8.360 nan 0.000 0.435 420 G N 3.477 112.307 108.800 0.050 0.000 2.205 420 G HA2 -0.393 3.560 3.960 -0.013 0.000 0.261 420 G HA3 -0.393 3.560 3.960 -0.013 0.000 0.261 420 G C 0.626 175.447 174.900 -0.132 0.000 0.980 420 G CA 0.615 45.754 45.100 0.065 0.000 0.632 420 G HN 0.608 nan 8.290 nan 0.000 0.533 421 M N 0.638 120.094 119.600 -0.240 0.000 2.156 421 M HA 0.336 4.808 4.480 -0.013 0.000 0.264 421 M C 2.394 178.485 176.300 -0.348 0.000 1.067 421 M CA 2.312 57.340 55.300 -0.453 0.000 1.131 421 M CB -0.491 31.812 32.600 -0.494 0.000 1.368 421 M HN 0.495 nan 8.290 nan 0.000 0.416 422 V N 0.340 120.070 119.914 -0.308 0.000 2.469 422 V HA -0.286 3.826 4.120 -0.013 0.000 0.251 422 V C 1.827 177.893 176.094 -0.046 0.000 1.064 422 V CA 2.343 64.516 62.300 -0.213 0.000 1.066 422 V CB -0.461 31.269 31.823 -0.156 0.000 0.667 422 V HN 0.572 nan 8.190 nan 0.000 0.461 423 E N 0.154 120.325 120.200 -0.048 0.000 2.077 423 E HA -0.173 4.169 4.350 -0.013 0.000 0.193 423 E C 1.947 178.564 176.600 0.027 0.000 0.989 423 E CA 2.048 58.447 56.400 -0.002 0.000 0.800 423 E CB -0.268 29.430 29.700 -0.004 0.000 0.746 423 E HN 0.698 nan 8.360 nan 0.000 0.452 424 I N -0.381 120.196 120.570 0.012 0.000 2.286 424 I HA -0.186 3.976 4.170 -0.013 0.000 0.245 424 I C 1.633 177.844 176.117 0.155 0.000 1.104 424 I CA 0.437 61.765 61.300 0.047 0.000 1.397 424 I CB -0.178 37.811 38.000 -0.019 0.000 1.072 424 I HN 0.048 nan 8.210 nan 0.000 0.417 425 F N 1.838 121.747 119.950 -0.068 0.000 2.063 425 F HA -0.313 4.208 4.527 -0.010 0.000 0.298 425 F C 2.369 178.134 175.800 -0.057 0.000 1.109 425 F CA 1.622 59.594 58.000 -0.048 0.000 1.212 425 F CB -0.961 38.015 39.000 -0.040 0.000 0.973 425 F HN 0.159 nan 8.300 nan 0.000 0.480 426 D N -0.331 120.160 120.400 0.152 0.000 2.104 426 D HA -0.219 4.413 4.640 -0.013 0.000 0.194 426 D C 2.451 178.762 176.300 0.017 0.000 0.994 426 D CA 1.482 55.518 54.000 0.060 0.000 0.830 426 D CB -0.480 40.348 40.800 0.047 0.000 0.959 426 D HN 0.278 nan 8.370 nan 0.000 0.452 427 M N -0.045 119.572 119.600 0.029 0.000 2.080 427 M HA -0.143 4.329 4.480 -0.013 0.000 0.260 427 M C 2.396 178.670 176.300 -0.043 0.000 1.068 427 M CA 1.132 56.442 55.300 0.018 0.000 1.109 427 M CB -0.319 32.320 32.600 0.065 0.000 1.342 427 M HN -0.009 nan 8.290 nan 0.000 0.405 428 L N -0.051 121.126 121.223 -0.076 0.000 2.046 428 L HA -0.206 4.127 4.340 -0.013 0.000 0.208 428 L C 2.374 179.115 176.870 -0.215 0.000 1.077 428 L CA 1.123 55.857 54.840 -0.177 0.000 0.747 428 L CB -0.641 41.269 42.059 -0.248 0.000 0.896 428 L HN 0.301 nan 8.230 nan 0.000 0.432 429 L N -0.546 120.576 121.223 -0.168 0.000 2.046 429 L HA -0.206 4.126 4.340 -0.013 0.000 0.208 429 L C 2.814 179.605 176.870 -0.132 0.000 1.077 429 L CA 1.183 55.931 54.840 -0.155 0.000 0.747 429 L CB -0.664 41.338 42.059 -0.095 0.000 0.896 429 L HN 0.265 nan 8.230 nan 0.000 0.432 430 A N -0.697 122.062 122.820 -0.101 0.000 1.969 430 A HA -0.153 4.159 4.320 -0.013 0.000 0.218 430 A C 2.331 179.841 177.584 -0.123 0.000 1.169 430 A CA 2.022 54.005 52.037 -0.090 0.000 0.635 430 A CB -0.728 18.234 19.000 -0.064 0.000 0.810 430 A HN 0.382 nan 8.150 nan 0.000 0.445 431 T N -0.619 113.835 114.554 -0.165 0.000 2.737 431 T HA -0.128 4.214 4.350 -0.013 0.000 0.265 431 T C 2.247 176.746 174.700 -0.335 0.000 1.038 431 T CA 1.617 63.580 62.100 -0.229 0.000 1.144 431 T CB -0.399 68.311 68.868 -0.264 0.000 0.866 431 T HN 0.455 nan 8.240 nan 0.000 0.434 432 S N 0.779 116.254 115.700 -0.376 0.000 2.374 432 S HA -0.158 4.304 4.470 -0.013 0.000 0.227 432 S C 2.397 176.917 174.600 -0.132 0.000 1.037 432 S CA 1.577 59.574 58.200 -0.339 0.000 1.024 432 S CB -0.544 62.483 63.200 -0.289 0.000 0.861 432 S HN 0.453 nan 8.310 nan 0.000 0.456 433 S N 0.842 116.479 115.700 -0.105 0.000 2.368 433 S HA -0.104 4.358 4.470 -0.013 0.000 0.225 433 S C 1.892 176.492 174.600 0.001 0.000 1.030 433 S CA 1.436 59.606 58.200 -0.051 0.000 0.999 433 S CB -0.430 62.737 63.200 -0.056 0.000 0.844 433 S HN 0.473 nan 8.310 nan 0.000 0.459 434 R N 1.261 121.769 120.500 0.013 0.000 2.080 434 R HA -0.063 4.269 4.340 -0.013 0.000 0.236 434 R C 1.693 178.117 176.300 0.206 0.000 1.137 434 R CA 1.641 57.789 56.100 0.079 0.000 0.943 434 R CB -1.235 29.101 30.300 0.061 0.000 0.846 434 R HN 0.314 nan 8.270 nan 0.000 0.431 435 F N 0.720 120.655 119.950 -0.025 0.000 2.087 435 F HA -0.165 4.373 4.527 0.018 0.000 0.299 435 F C 2.528 178.318 175.800 -0.017 0.000 1.100 435 F CA 1.866 59.871 58.000 0.008 0.000 1.226 435 F CB -0.819 38.191 39.000 0.017 0.000 0.983 435 F HN 0.120 nan 8.300 nan 0.000 0.479 436 R N -0.450 120.137 120.500 0.145 0.000 2.075 436 R HA -0.164 4.168 4.340 -0.013 0.000 0.232 436 R C 2.370 178.680 176.300 0.015 0.000 1.126 436 R CA 1.342 57.460 56.100 0.030 0.000 0.963 436 R CB -0.272 30.015 30.300 -0.022 0.000 0.858 436 R HN 0.235 nan 8.270 nan 0.000 0.435 437 M N -0.302 119.312 119.600 0.023 0.000 2.080 437 M HA -0.233 4.240 4.480 -0.013 0.000 0.260 437 M C 2.224 178.531 176.300 0.010 0.000 1.068 437 M CA 1.806 57.112 55.300 0.010 0.000 1.109 437 M CB -0.104 32.502 32.600 0.010 0.000 1.342 437 M HN 0.260 nan 8.290 nan 0.000 0.405 438 M N -0.735 118.879 119.600 0.023 0.000 2.394 438 M HA -0.096 4.376 4.480 -0.013 0.000 0.264 438 M C 0.434 176.732 176.300 -0.003 0.000 1.073 438 M CA 0.483 55.786 55.300 0.005 0.000 1.111 438 M CB -0.443 32.155 32.600 -0.004 0.000 1.401 438 M HN 0.316 nan 8.290 nan 0.000 0.448 439 N N 1.690 120.394 118.700 0.006 0.000 2.746 439 N HA -0.164 4.569 4.740 -0.013 0.000 0.250 439 N C -0.837 174.684 175.510 0.019 0.000 1.055 439 N CA 0.146 53.200 53.050 0.007 0.000 0.699 439 N CB -1.325 37.160 38.487 -0.003 0.000 0.919 439 N HN 0.277 nan 8.380 nan 0.000 0.548 440 L N 0.765 121.997 121.223 0.015 0.000 2.540 440 L HA 0.113 4.446 4.340 -0.013 0.000 0.276 440 L C 0.472 177.458 176.870 0.193 0.000 1.212 440 L CA 0.777 55.621 54.840 0.007 0.000 0.893 440 L CB 0.501 42.439 42.059 -0.201 0.000 1.138 440 L HN 0.193 nan 8.230 nan 0.000 0.491 441 Q N 3.492 123.364 119.800 0.120 0.000 2.214 441 Q HA 0.304 4.636 4.340 -0.013 0.000 0.251 441 Q C 1.012 177.032 176.000 0.034 0.000 0.936 441 Q CA 0.285 56.182 55.803 0.157 0.000 0.894 441 Q CB 1.490 30.266 28.738 0.063 0.000 1.252 441 Q HN 0.885 nan 8.270 nan 0.000 0.448 442 G N 1.752 110.576 108.800 0.040 0.000 2.469 442 G HA2 -0.307 3.645 3.960 -0.013 0.000 0.219 442 G HA3 -0.307 3.645 3.960 -0.013 0.000 0.219 442 G C 0.979 175.778 174.900 -0.168 0.000 1.150 442 G CA 0.936 45.852 45.100 -0.307 0.000 0.763 442 G HN 0.563 nan 8.290 nan 0.000 0.561 443 E N 0.621 120.785 120.200 -0.060 0.000 2.118 443 E HA -0.066 4.276 4.350 -0.013 0.000 0.195 443 E C 2.434 178.987 176.600 -0.078 0.000 0.992 443 E CA 1.319 57.691 56.400 -0.047 0.000 0.804 443 E CB -0.152 29.546 29.700 -0.004 0.000 0.741 443 E HN 0.625 nan 8.360 nan 0.000 0.458 444 E N -0.422 119.731 120.200 -0.079 0.000 2.107 444 E HA -0.134 4.208 4.350 -0.013 0.000 0.191 444 E C 1.774 178.290 176.600 -0.140 0.000 0.982 444 E CA 0.641 56.986 56.400 -0.091 0.000 0.809 444 E CB -0.185 29.469 29.700 -0.076 0.000 0.756 444 E HN 0.252 nan 8.360 nan 0.000 0.459 445 F N 1.907 121.635 119.950 -0.369 0.000 2.102 445 F HA -0.218 4.292 4.527 -0.027 0.000 0.298 445 F C 2.166 177.776 175.800 -0.318 0.000 1.105 445 F CA 1.531 59.258 58.000 -0.455 0.000 1.239 445 F CB -0.453 37.964 39.000 -0.973 0.000 0.991 445 F HN -0.085 nan 8.300 nan 0.000 0.474 446 V N -1.620 117.948 119.914 -0.576 0.000 2.626 446 V HA -0.212 3.901 4.120 -0.013 0.000 0.252 446 V C 2.323 178.248 176.094 -0.282 0.000 1.067 446 V CA 1.593 63.580 62.300 -0.522 0.000 1.081 446 V CB -1.867 29.819 31.823 -0.228 0.000 0.686 446 V HN 0.533 nan 8.190 nan 0.000 0.468 447 C N 0.261 119.442 119.300 -0.199 0.000 2.453 447 C HA 0.034 4.486 4.460 -0.013 0.000 0.277 447 C C 2.761 177.684 174.990 -0.111 0.000 1.262 447 C CA 1.120 60.071 59.018 -0.112 0.000 1.718 447 C CB -1.143 26.552 27.740 -0.074 0.000 2.031 447 C HN 0.590 nan 8.230 nan 0.000 0.480 448 L N 0.833 121.968 121.223 -0.146 0.000 2.012 448 L HA -0.223 4.110 4.340 -0.013 0.000 0.210 448 L C 2.660 179.462 176.870 -0.113 0.000 1.073 448 L CA 1.803 56.581 54.840 -0.103 0.000 0.748 448 L CB -0.765 41.245 42.059 -0.081 0.000 0.891 448 L HN 0.426 nan 8.230 nan 0.000 0.431 449 K N -0.379 119.861 120.400 -0.267 0.000 2.097 449 K HA -0.145 4.168 4.320 -0.013 0.000 0.206 449 K C 2.232 178.869 176.600 0.062 0.000 1.049 449 K CA 1.462 57.614 56.287 -0.225 0.000 0.933 449 K CB 0.080 32.217 32.500 -0.605 0.000 0.717 449 K HN 0.098 nan 8.250 nan 0.000 0.442 450 S N 0.640 116.390 115.700 0.084 0.000 2.387 450 S HA -0.010 4.452 4.470 -0.013 0.000 0.226 450 S C 1.753 176.373 174.600 0.033 0.000 1.026 450 S CA 0.862 59.130 58.200 0.114 0.000 0.972 450 S CB -0.108 63.107 63.200 0.024 0.000 0.814 450 S HN 0.258 nan 8.310 nan 0.000 0.477 451 I N 1.203 121.776 120.570 0.005 0.000 2.252 451 I HA -0.175 3.987 4.170 -0.013 0.000 0.245 451 I C 1.914 178.038 176.117 0.012 0.000 1.102 451 I CA 1.080 62.380 61.300 -0.001 0.000 1.385 451 I CB -0.344 37.656 38.000 -0.000 0.000 1.064 451 I HN 0.258 nan 8.210 nan 0.000 0.414 452 I N 0.148 120.735 120.570 0.029 0.000 2.163 452 I HA -0.319 3.843 4.170 -0.013 0.000 0.243 452 I C 2.541 178.688 176.117 0.049 0.000 1.085 452 I CA 1.250 62.573 61.300 0.037 0.000 1.347 452 I CB -0.360 37.663 38.000 0.039 0.000 1.044 452 I HN 0.233 nan 8.210 nan 0.000 0.408 453 L N 0.747 122.028 121.223 0.096 0.000 2.013 453 L HA -0.225 4.107 4.340 -0.013 0.000 0.212 453 L C 2.253 179.155 176.870 0.052 0.000 1.073 453 L CA 2.013 56.910 54.840 0.096 0.000 0.753 453 L CB -0.450 41.653 42.059 0.073 0.000 0.890 453 L HN 0.148 nan 8.230 nan 0.000 0.432 454 L N -0.946 120.287 121.223 0.017 0.000 2.179 454 L HA -0.078 4.254 4.340 -0.013 0.000 0.208 454 L C 2.208 179.023 176.870 -0.091 0.000 1.096 454 L CA 1.275 56.105 54.840 -0.017 0.000 0.779 454 L CB -0.510 41.522 42.059 -0.046 0.000 0.922 454 L HN 0.426 nan 8.230 nan 0.000 0.443 455 N N -0.739 117.912 118.700 -0.083 0.000 2.305 455 N HA -0.102 4.630 4.740 -0.013 0.000 0.179 455 N C 1.898 177.326 175.510 -0.137 0.000 1.019 455 N CA 1.023 53.992 53.050 -0.135 0.000 0.869 455 N CB 0.172 38.627 38.487 -0.055 0.000 1.000 455 N HN -0.042 nan 8.380 nan 0.000 0.431 456 S N -0.967 114.697 115.700 -0.059 0.000 2.365 456 S HA -0.077 4.386 4.470 -0.013 0.000 0.225 456 S C 1.618 176.190 174.600 -0.047 0.000 1.039 456 S CA 1.454 59.638 58.200 -0.028 0.000 1.033 456 S CB -0.742 62.458 63.200 -0.000 0.000 0.887 456 S HN 0.623 nan 8.310 nan 0.000 0.447 457 G N -0.164 108.579 108.800 -0.095 0.000 3.189 457 G HA2 0.150 4.102 3.960 -0.013 0.000 0.225 457 G HA3 0.150 4.102 3.960 -0.013 0.000 0.225 457 G C 1.048 175.956 174.900 0.013 0.000 1.159 457 G CA -0.067 44.962 45.100 -0.119 0.000 0.763 457 G HN 0.371 nan 8.290 nan 0.000 0.549 458 V N -0.052 119.763 119.914 -0.166 0.000 2.626 458 V HA -0.068 4.044 4.120 -0.013 0.000 0.252 458 V C 1.930 177.889 176.094 -0.226 0.000 1.067 458 V CA 1.331 63.466 62.300 -0.275 0.000 1.081 458 V CB -0.374 31.119 31.823 -0.548 0.000 0.686 458 V HN 0.496 nan 8.190 nan 0.000 0.468 459 Y N 0.386 120.752 120.300 0.109 0.000 2.500 459 Y HA 0.210 4.753 4.550 -0.012 0.000 0.270 459 Y C 1.600 177.553 175.900 0.088 0.000 1.134 459 Y CA -0.116 58.042 58.100 0.096 0.000 1.293 459 Y CB -1.032 37.480 38.460 0.087 0.000 1.063 459 Y HN 0.259 nan 8.280 nan 0.000 0.534 465 T N 0.037 114.592 114.554 0.001 0.000 0.563 465 T HA -0.316 4.026 4.350 -0.013 0.000 0.774 465 T C 1.016 175.719 174.700 0.005 0.000 0.992 465 T CA 0.788 62.890 62.100 0.003 0.000 4.077 465 T CB -1.556 67.311 68.868 -0.001 0.000 2.303 465 T HN 1.054 nan 8.240 nan 0.000 0.398 466 L N 1.778 123.003 121.223 0.003 0.000 2.095 466 L HA -0.255 4.078 4.340 -0.013 0.000 0.229 466 L C 2.806 179.677 176.870 0.001 0.000 1.097 466 L CA 3.279 58.121 54.840 0.004 0.000 0.813 466 L CB -1.043 41.014 42.059 -0.002 0.000 0.907 466 L HN 0.808 nan 8.230 nan 0.000 0.445 467 K N -1.054 119.342 120.400 -0.007 0.000 2.000 467 K HA -0.208 4.104 4.320 -0.013 0.000 0.218 467 K C 1.980 178.575 176.600 -0.008 0.000 1.053 467 K CA 2.412 58.691 56.287 -0.014 0.000 0.946 467 K CB -0.563 31.925 32.500 -0.021 0.000 0.723 467 K HN 0.432 nan 8.250 nan 0.000 0.446 468 S N 0.673 116.372 115.700 -0.001 0.000 2.368 468 S HA -0.077 4.386 4.470 -0.013 0.000 0.224 468 S C 1.869 176.487 174.600 0.030 0.000 1.029 468 S CA 0.903 59.109 58.200 0.010 0.000 0.988 468 S CB -0.256 62.950 63.200 0.011 0.000 0.838 468 S HN 0.045 nan 8.310 nan 0.000 0.462 469 L N 1.946 123.189 121.223 0.034 0.000 2.012 469 L HA -0.079 4.253 4.340 -0.013 0.000 0.210 469 L C 2.377 179.283 176.870 0.060 0.000 1.073 469 L CA 1.674 56.545 54.840 0.053 0.000 0.748 469 L CB -0.987 41.097 42.059 0.042 0.000 0.891 469 L HN 0.164 nan 8.230 nan 0.000 0.431 470 E N -0.663 119.561 120.200 0.040 0.000 2.358 470 E HA -0.099 4.243 4.350 -0.013 0.000 0.195 470 E C 2.099 178.730 176.600 0.053 0.000 1.010 470 E CA 0.296 56.723 56.400 0.044 0.000 0.856 470 E CB -0.099 29.612 29.700 0.019 0.000 0.795 470 E HN 0.497 nan 8.360 nan 0.000 0.504 471 E N 0.699 120.918 120.200 0.032 0.000 2.072 471 E HA -0.112 4.230 4.350 -0.013 0.000 0.190 471 E C 1.883 178.521 176.600 0.063 0.000 0.982 471 E CA 0.732 57.151 56.400 0.032 0.000 0.803 471 E CB 0.009 29.708 29.700 -0.002 0.000 0.755 471 E HN 0.156 nan 8.360 nan 0.000 0.453 472 K N 0.835 121.271 120.400 0.061 0.000 2.025 472 K HA -0.140 4.172 4.320 -0.013 0.000 0.207 472 K C 1.877 178.552 176.600 0.125 0.000 1.049 472 K CA 1.484 57.810 56.287 0.065 0.000 0.933 472 K CB -0.076 32.509 32.500 0.141 0.000 0.714 472 K HN -0.049 nan 8.250 nan 0.000 0.438 473 D N -0.568 119.927 120.400 0.158 0.000 2.116 473 D HA -0.218 4.414 4.640 -0.013 0.000 0.193 473 D C 1.807 178.188 176.300 0.135 0.000 0.998 473 D CA 1.244 55.343 54.000 0.165 0.000 0.836 473 D CB -0.044 40.827 40.800 0.117 0.000 0.951 473 D HN 0.285 nan 8.370 nan 0.000 0.449 474 H N 0.264 119.348 119.070 0.024 0.000 2.319 474 H HA -0.120 4.431 4.556 -0.009 0.000 0.299 474 H C 2.296 177.613 175.328 -0.019 0.000 1.092 474 H CA 1.359 57.406 56.048 -0.002 0.000 1.302 474 H CB -0.289 29.458 29.762 -0.025 0.000 1.373 474 H HN 0.204 nan 8.280 nan 0.000 0.497 475 I N 0.188 120.683 120.570 -0.125 0.000 2.208 475 I HA -0.303 3.859 4.170 -0.013 0.000 0.245 475 I C 2.365 178.343 176.117 -0.232 0.000 1.097 475 I CA 1.603 62.764 61.300 -0.233 0.000 1.363 475 I CB -0.451 37.407 38.000 -0.237 0.000 1.051 475 I HN 0.361 nan 8.210 nan 0.000 0.413 476 H N -0.355 118.680 119.070 -0.060 0.000 2.423 476 H HA -0.111 4.436 4.556 -0.015 0.000 0.297 476 H C 2.355 177.650 175.328 -0.055 0.000 1.075 476 H CA 0.941 56.968 56.048 -0.035 0.000 1.342 476 H CB 0.091 29.860 29.762 0.013 0.000 1.395 476 H HN 0.070 nan 8.280 nan 0.000 0.530 477 R N -0.029 120.484 120.500 0.022 0.000 2.096 477 R HA -0.092 4.241 4.340 -0.013 0.000 0.235 477 R C 2.205 178.453 176.300 -0.086 0.000 1.127 477 R CA 0.846 56.927 56.100 -0.031 0.000 0.968 477 R CB -0.345 29.927 30.300 -0.046 0.000 0.861 477 R HN 0.149 nan 8.270 nan 0.000 0.440 478 V N 0.503 120.310 119.914 -0.180 0.000 2.358 478 V HA -0.193 3.919 4.120 -0.013 0.000 0.246 478 V C 2.176 178.218 176.094 -0.087 0.000 1.047 478 V CA 1.553 63.753 62.300 -0.166 0.000 1.035 478 V CB -0.422 31.252 31.823 -0.248 0.000 0.658 478 V HN 0.262 nan 8.190 nan 0.000 0.452 479 L N -0.131 121.053 121.223 -0.066 0.000 2.042 479 L HA -0.212 4.121 4.340 -0.013 0.000 0.210 479 L C 2.374 179.249 176.870 0.008 0.000 1.076 479 L CA 1.602 56.431 54.840 -0.018 0.000 0.749 479 L CB -0.658 41.412 42.059 0.018 0.000 0.893 479 L HN 0.347 nan 8.230 nan 0.000 0.432 480 D N -0.072 120.339 120.400 0.018 0.000 2.144 480 D HA -0.157 4.475 4.640 -0.013 0.000 0.199 480 D C 2.199 178.500 176.300 0.001 0.000 0.984 480 D CA 1.029 55.040 54.000 0.018 0.000 0.834 480 D CB -0.009 40.804 40.800 0.021 0.000 0.955 480 D HN 0.259 nan 8.370 nan 0.000 0.465 481 K N 0.237 120.627 120.400 -0.016 0.000 2.097 481 K HA -0.048 4.264 4.320 -0.013 0.000 0.206 481 K C 2.266 178.854 176.600 -0.021 0.000 1.049 481 K CA 0.609 56.881 56.287 -0.024 0.000 0.933 481 K CB -0.051 32.425 32.500 -0.040 0.000 0.717 481 K HN 0.221 nan 8.250 nan 0.000 0.442 482 I N 0.857 121.414 120.570 -0.022 0.000 2.394 482 I HA -0.223 3.939 4.170 -0.013 0.000 0.251 482 I C 2.134 178.250 176.117 -0.003 0.000 1.136 482 I CA 1.081 62.370 61.300 -0.018 0.000 1.425 482 I CB -0.433 37.552 38.000 -0.025 0.000 1.079 482 I HN 0.139 nan 8.210 nan 0.000 0.425 483 T N 0.218 114.775 114.554 0.006 0.000 2.708 483 T HA -0.164 4.178 4.350 -0.013 0.000 0.266 483 T C 1.482 176.197 174.700 0.025 0.000 1.037 483 T CA 1.549 63.660 62.100 0.018 0.000 1.146 483 T CB -0.309 68.574 68.868 0.024 0.000 0.865 483 T HN 0.305 nan 8.240 nan 0.000 0.435 484 D N 0.938 121.350 120.400 0.021 0.000 2.149 484 D HA -0.074 4.558 4.640 -0.013 0.000 0.198 484 D C 2.238 178.568 176.300 0.050 0.000 0.990 484 D CA 1.189 55.207 54.000 0.030 0.000 0.839 484 D CB -0.589 40.217 40.800 0.011 0.000 0.948 484 D HN 0.335 nan 8.370 nan 0.000 0.460 485 T N 0.771 115.342 114.554 0.030 0.000 2.812 485 T HA 0.004 4.347 4.350 -0.013 0.000 0.264 485 T C 2.233 176.984 174.700 0.085 0.000 1.042 485 T CA 0.309 62.436 62.100 0.044 0.000 1.140 485 T CB -0.169 68.699 68.868 -0.000 0.000 0.870 485 T HN 0.095 nan 8.240 nan 0.000 0.445 486 L N 0.620 121.870 121.223 0.044 0.000 2.012 486 L HA -0.094 4.239 4.340 -0.013 0.000 0.210 486 L C 2.466 179.360 176.870 0.041 0.000 1.073 486 L CA 0.946 55.805 54.840 0.032 0.000 0.748 486 L CB -0.514 41.553 42.059 0.012 0.000 0.891 486 L HN 0.234 nan 8.230 nan 0.000 0.431 487 I N -0.545 120.056 120.570 0.051 0.000 2.179 487 I HA -0.326 3.836 4.170 -0.013 0.000 0.242 487 I C 2.523 178.669 176.117 0.048 0.000 1.088 487 I CA 1.719 63.046 61.300 0.045 0.000 1.357 487 I CB -1.322 36.709 38.000 0.051 0.000 1.051 487 I HN 0.387 nan 8.210 nan 0.000 0.409 488 H N 1.359 120.428 119.070 -0.002 0.000 2.289 488 H HA -0.203 4.323 4.556 -0.049 0.000 0.294 488 H C 2.262 177.587 175.328 -0.005 0.000 1.095 488 H CA 2.089 58.136 56.048 -0.003 0.000 1.256 488 H CB -0.329 29.431 29.762 -0.004 0.000 1.359 488 H HN 0.222 nan 8.280 nan 0.000 0.487 489 L N -0.608 120.607 121.223 -0.013 0.000 2.042 489 L HA -0.232 4.100 4.340 -0.013 0.000 0.210 489 L C 2.749 179.561 176.870 -0.098 0.000 1.076 489 L CA 1.810 56.612 54.840 -0.063 0.000 0.749 489 L CB -0.368 41.702 42.059 0.018 0.000 0.893 489 L HN 0.432 nan 8.230 nan 0.000 0.432 490 M N -1.044 118.518 119.600 -0.064 0.000 2.132 490 M HA -0.143 4.329 4.480 -0.013 0.000 0.263 490 M C 2.536 178.789 176.300 -0.079 0.000 1.065 490 M CA 1.664 56.929 55.300 -0.058 0.000 1.122 490 M CB -0.515 32.063 32.600 -0.038 0.000 1.365 490 M HN 0.300 nan 8.290 nan 0.000 0.411 491 A N 0.517 123.279 122.820 -0.097 0.000 1.883 491 A HA -0.212 4.100 4.320 -0.013 0.000 0.217 491 A C 2.133 179.636 177.584 -0.134 0.000 1.186 491 A CA 2.017 53.993 52.037 -0.103 0.000 0.624 491 A CB -0.577 18.366 19.000 -0.095 0.000 0.822 491 A HN 0.274 nan 8.150 nan 0.000 0.444 492 K N -0.038 120.228 120.400 -0.223 0.000 2.147 492 K HA 0.017 4.330 4.320 -0.013 0.000 0.205 492 K C 1.755 178.290 176.600 -0.108 0.000 1.049 492 K CA 1.363 57.531 56.287 -0.199 0.000 0.936 492 K CB -0.469 31.857 32.500 -0.290 0.000 0.722 492 K HN 0.395 nan 8.250 nan 0.000 0.446 493 A N -0.932 121.833 122.820 -0.092 0.000 2.235 493 A HA 0.245 4.557 4.320 -0.013 0.000 0.208 493 A C 1.330 178.886 177.584 -0.048 0.000 1.172 493 A CA 0.923 52.927 52.037 -0.056 0.000 0.786 493 A CB -0.521 18.452 19.000 -0.045 0.000 0.804 493 A HN 0.444 nan 8.150 nan 0.000 0.479 494 G N -1.844 106.923 108.800 -0.055 0.000 2.141 494 G HA2 -0.170 3.782 3.960 -0.013 0.000 0.242 494 G HA3 -0.170 3.782 3.960 -0.013 0.000 0.242 494 G C -0.092 174.783 174.900 -0.042 0.000 0.982 494 G CA 0.111 45.185 45.100 -0.044 0.000 0.662 494 G HN 0.339 nan 8.290 nan 0.000 0.527 495 L N 2.147 123.342 121.223 -0.047 0.000 2.456 495 L HA 0.476 4.809 4.340 -0.013 0.000 0.272 495 L C 1.777 178.616 176.870 -0.051 0.000 1.189 495 L CA 0.888 55.698 54.840 -0.049 0.000 0.846 495 L CB 0.501 42.528 42.059 -0.054 0.000 1.111 495 L HN 0.465 nan 8.230 nan 0.000 0.475 496 T N -0.195 114.327 114.554 -0.054 0.000 2.748 496 T HA 0.099 4.442 4.350 -0.013 0.000 0.304 496 T C 1.166 175.827 174.700 -0.064 0.000 1.041 496 T CA -0.508 61.560 62.100 -0.052 0.000 1.033 496 T CB 0.393 69.230 68.868 -0.052 0.000 0.995 496 T HN 0.468 nan 8.240 nan 0.000 0.536 497 L N 1.035 122.231 121.223 -0.045 0.000 2.079 497 L HA -0.084 4.249 4.340 -0.013 0.000 0.210 497 L C 2.838 179.649 176.870 -0.099 0.000 1.081 497 L CA 1.722 56.544 54.840 -0.030 0.000 0.752 497 L CB -1.127 40.939 42.059 0.012 0.000 0.896 497 L HN 0.802 nan 8.230 nan 0.000 0.433 498 Q N -1.361 118.341 119.800 -0.163 0.000 2.083 498 Q HA -0.215 4.117 4.340 -0.013 0.000 0.198 498 Q C 2.157 177.807 176.000 -0.583 0.000 0.969 498 Q CA 1.518 57.065 55.803 -0.427 0.000 0.838 498 Q CB -0.361 28.269 28.738 -0.181 0.000 0.900 498 Q HN 0.627 nan 8.270 nan 0.000 0.436 499 Q N 0.903 120.539 119.800 -0.274 0.000 2.170 499 Q HA -0.200 4.132 4.340 -0.013 0.000 0.203 499 Q C 2.096 177.991 176.000 -0.175 0.000 0.976 499 Q CA 1.245 56.932 55.803 -0.194 0.000 0.858 499 Q CB -0.004 28.669 28.738 -0.108 0.000 0.907 499 Q HN 0.434 nan 8.270 nan 0.000 0.433 500 Q N -0.397 119.308 119.800 -0.158 0.000 2.020 500 Q HA -0.207 4.126 4.340 -0.013 0.000 0.202 500 Q C 2.167 178.145 176.000 -0.036 0.000 0.982 500 Q CA 1.725 57.483 55.803 -0.075 0.000 0.838 500 Q CB -0.250 28.468 28.738 -0.033 0.000 0.899 500 Q HN 0.716 nan 8.270 nan 0.000 0.423 501 H N -0.496 118.575 119.070 0.002 0.000 2.428 501 H HA -0.029 4.518 4.556 -0.014 0.000 0.296 501 H C 1.649 176.980 175.328 0.006 0.000 1.062 501 H CA 0.954 57.005 56.048 0.005 0.000 1.350 501 H CB -0.029 29.736 29.762 0.006 0.000 1.403 501 H HN 0.302 nan 8.280 nan 0.000 0.533 502 Q N 0.775 120.544 119.800 -0.051 0.000 2.084 502 Q HA -0.110 4.222 4.340 -0.013 0.000 0.202 502 Q C 2.605 178.619 176.000 0.024 0.000 0.978 502 Q CA 1.349 57.171 55.803 0.033 0.000 0.844 502 Q CB -0.016 28.681 28.738 -0.068 0.000 0.898 502 Q HN 0.430 nan 8.270 nan 0.000 0.426 503 R N 0.465 120.958 120.500 -0.013 0.000 2.075 503 R HA -0.144 4.188 4.340 -0.013 0.000 0.232 503 R C 2.285 178.593 176.300 0.014 0.000 1.126 503 R CA 0.802 56.899 56.100 -0.005 0.000 0.963 503 R CB -0.244 30.042 30.300 -0.024 0.000 0.858 503 R HN 0.201 nan 8.270 nan 0.000 0.435 504 L N 0.926 122.166 121.223 0.027 0.000 2.013 504 L HA -0.192 4.141 4.340 -0.013 0.000 0.212 504 L C 2.244 179.142 176.870 0.047 0.000 1.073 504 L CA 2.336 57.198 54.840 0.038 0.000 0.753 504 L CB -0.798 41.294 42.059 0.055 0.000 0.890 504 L HN 0.265 nan 8.230 nan 0.000 0.432 505 A N -1.021 121.838 122.820 0.065 0.000 1.851 505 A HA -0.325 3.987 4.320 -0.013 0.000 0.216 505 A C 2.173 179.793 177.584 0.060 0.000 1.195 505 A CA 2.162 54.238 52.037 0.066 0.000 0.622 505 A CB -0.854 18.195 19.000 0.082 0.000 0.831 505 A HN 0.672 nan 8.150 nan 0.000 0.444 506 Q N -0.444 119.387 119.800 0.053 0.000 2.112 506 Q HA -0.162 4.170 4.340 -0.013 0.000 0.206 506 Q C 2.117 178.148 176.000 0.053 0.000 0.987 506 Q CA 1.708 57.541 55.803 0.050 0.000 0.858 506 Q CB -0.412 28.345 28.738 0.031 0.000 0.905 506 Q HN 0.699 nan 8.270 nan 0.000 0.420 507 L N -0.024 121.218 121.223 0.031 0.000 2.056 507 L HA -0.188 4.144 4.340 -0.013 0.000 0.207 507 L C 2.222 179.124 176.870 0.053 0.000 1.078 507 L CA 0.951 55.802 54.840 0.019 0.000 0.749 507 L CB -0.351 41.699 42.059 -0.015 0.000 0.901 507 L HN 0.271 nan 8.230 nan 0.000 0.433 508 L N -0.679 120.577 121.223 0.056 0.000 2.217 508 L HA -0.162 4.170 4.340 -0.013 0.000 0.211 508 L C 2.384 179.308 176.870 0.090 0.000 1.107 508 L CA 0.686 55.565 54.840 0.066 0.000 0.783 508 L CB -0.312 41.780 42.059 0.056 0.000 0.919 508 L HN 0.282 nan 8.230 nan 0.000 0.442 509 L N -0.457 120.828 121.223 0.103 0.000 2.201 509 L HA -0.179 4.153 4.340 -0.013 0.000 0.212 509 L C 2.437 179.450 176.870 0.239 0.000 1.105 509 L CA 0.473 55.394 54.840 0.135 0.000 0.775 509 L CB -0.346 41.794 42.059 0.135 0.000 0.913 509 L HN 0.252 nan 8.230 nan 0.000 0.440 510 I N 0.168 120.879 120.570 0.235 0.000 2.335 510 I HA -0.276 3.886 4.170 -0.013 0.000 0.251 510 I C 2.449 178.722 176.117 0.260 0.000 1.129 510 I CA 1.518 62.996 61.300 0.297 0.000 1.402 510 I CB -0.982 37.187 38.000 0.282 0.000 1.069 510 I HN 0.297 nan 8.210 nan 0.000 0.424 511 L N 0.053 121.380 121.223 0.174 0.000 2.131 511 L HA -0.196 4.136 4.340 -0.013 0.000 0.210 511 L C 2.707 179.633 176.870 0.093 0.000 1.092 511 L CA 1.409 56.324 54.840 0.124 0.000 0.759 511 L CB -0.749 41.363 42.059 0.089 0.000 0.903 511 L HN 0.275 nan 8.230 nan 0.000 0.435 512 S N -0.765 114.972 115.700 0.061 0.000 2.368 512 S HA -0.203 4.260 4.470 -0.013 0.000 0.225 512 S C 2.015 176.570 174.600 -0.076 0.000 1.030 512 S CA 1.016 59.194 58.200 -0.037 0.000 0.999 512 S CB -0.291 62.831 63.200 -0.129 0.000 0.844 512 S HN 0.476 nan 8.310 nan 0.000 0.459 513 H N 0.558 119.669 119.070 0.067 0.000 2.389 513 H HA 0.072 4.619 4.556 -0.015 0.000 0.299 513 H C 2.220 177.600 175.328 0.087 0.000 1.081 513 H CA 1.574 57.665 56.048 0.073 0.000 1.345 513 H CB -0.254 29.539 29.762 0.051 0.000 1.393 513 H HN 0.451 nan 8.280 nan 0.000 0.520 514 I N 0.555 121.232 120.570 0.178 0.000 2.252 514 I HA -0.224 3.939 4.170 -0.013 0.000 0.245 514 I C 2.829 178.977 176.117 0.050 0.000 1.102 514 I CA 0.789 62.145 61.300 0.093 0.000 1.385 514 I CB -0.116 37.940 38.000 0.092 0.000 1.064 514 I HN 0.045 nan 8.210 nan 0.000 0.414 515 R N 0.739 121.274 120.500 0.058 0.000 2.094 515 R HA -0.288 4.044 4.340 -0.013 0.000 0.239 515 R C 2.397 178.723 176.300 0.043 0.000 1.137 515 R CA 2.105 58.227 56.100 0.038 0.000 0.943 515 R CB -0.838 29.492 30.300 0.050 0.000 0.850 515 R HN 0.380 nan 8.270 nan 0.000 0.433 516 H N -0.457 118.603 119.070 -0.017 0.000 2.319 516 H HA -0.100 4.448 4.556 -0.014 0.000 0.297 516 H C 1.894 177.213 175.328 -0.014 0.000 1.097 516 H CA 2.675 58.714 56.048 -0.015 0.000 1.285 516 H CB -0.134 29.617 29.762 -0.017 0.000 1.368 516 H HN 0.220 nan 8.280 nan 0.000 0.495 517 M N -1.024 118.584 119.600 0.013 0.000 2.159 517 M HA -0.175 4.297 4.480 -0.013 0.000 0.263 517 M C 2.653 178.880 176.300 -0.122 0.000 1.063 517 M CA 1.653 56.919 55.300 -0.057 0.000 1.110 517 M CB -0.204 32.392 32.600 -0.006 0.000 1.374 517 M HN 0.347 nan 8.290 nan 0.000 0.411 518 S N 0.845 116.469 115.700 -0.127 0.000 2.356 518 S HA -0.152 4.311 4.470 -0.013 0.000 0.223 518 S C 1.645 176.121 174.600 -0.207 0.000 1.032 518 S CA 1.564 59.643 58.200 -0.202 0.000 1.005 518 S CB -0.326 62.743 63.200 -0.219 0.000 0.867 518 S HN 0.435 nan 8.310 nan 0.000 0.449 519 N N 1.915 120.517 118.700 -0.163 0.000 2.036 519 N HA -0.092 4.640 4.740 -0.013 0.000 0.195 519 N C 1.731 177.151 175.510 -0.151 0.000 1.037 519 N CA 1.333 54.299 53.050 -0.140 0.000 0.855 519 N CB -0.446 37.972 38.487 -0.115 0.000 1.033 519 N HN 0.414 nan 8.380 nan 0.000 0.423 520 K N 0.459 120.730 120.400 -0.215 0.000 2.057 520 K HA -0.026 4.286 4.320 -0.013 0.000 0.207 520 K C 2.095 178.665 176.600 -0.051 0.000 1.049 520 K CA 1.171 57.367 56.287 -0.152 0.000 0.931 520 K CB -0.940 31.435 32.500 -0.208 0.000 0.714 520 K HN 0.312 nan 8.250 nan 0.000 0.440 521 G N 0.831 109.588 108.800 -0.072 0.000 2.422 521 G HA2 -0.243 3.710 3.960 -0.013 0.000 0.218 521 G HA3 -0.243 3.710 3.960 -0.013 0.000 0.218 521 G C 1.600 176.513 174.900 0.021 0.000 1.140 521 G CA 0.695 45.787 45.100 -0.013 0.000 0.775 521 G HN 0.170 nan 8.290 nan 0.000 0.545 522 M N 0.650 120.210 119.600 -0.066 0.000 2.099 522 M HA 0.100 4.572 4.480 -0.013 0.000 0.262 522 M C 2.368 178.711 176.300 0.072 0.000 1.067 522 M CA 1.403 56.679 55.300 -0.039 0.000 1.124 522 M CB -0.341 32.149 32.600 -0.184 0.000 1.353 522 M HN 0.341 nan 8.290 nan 0.000 0.410 523 E N -1.181 119.046 120.200 0.045 0.000 2.049 523 E HA -0.296 4.046 4.350 -0.013 0.000 0.198 523 E C 2.141 178.833 176.600 0.154 0.000 1.007 523 E CA 1.634 58.086 56.400 0.087 0.000 0.809 523 E CB -0.604 29.123 29.700 0.045 0.000 0.749 523 E HN 0.619 nan 8.360 nan 0.000 0.450 524 H N 0.592 119.694 119.070 0.053 0.000 2.353 524 H HA -0.122 4.427 4.556 -0.012 0.000 0.300 524 H C 2.245 177.617 175.328 0.074 0.000 1.090 524 H CA 1.251 57.330 56.048 0.052 0.000 1.327 524 H CB 0.032 29.809 29.762 0.025 0.000 1.383 524 H HN 0.129 nan 8.280 nan 0.000 0.508 525 L N 0.613 121.911 121.223 0.126 0.000 2.056 525 L HA -0.169 4.164 4.340 -0.013 0.000 0.207 525 L C 2.418 179.326 176.870 0.063 0.000 1.078 525 L CA 1.706 56.605 54.840 0.098 0.000 0.749 525 L CB -1.417 40.761 42.059 0.198 0.000 0.901 525 L HN 0.246 nan 8.230 nan 0.000 0.433 526 Y N -0.656 119.651 120.300 0.012 0.000 2.151 526 Y HA -0.336 4.206 4.550 -0.013 0.000 0.284 526 Y C 2.922 178.801 175.900 -0.034 0.000 1.166 526 Y CA 2.204 60.309 58.100 0.009 0.000 1.163 526 Y CB -0.302 38.174 38.460 0.027 0.000 0.974 526 Y HN 0.345 nan 8.280 nan 0.000 0.511 527 S N -0.689 115.005 115.700 -0.010 0.000 2.368 527 S HA -0.157 4.306 4.470 -0.013 0.000 0.224 527 S C 1.938 176.421 174.600 -0.195 0.000 1.029 527 S CA 1.392 59.529 58.200 -0.106 0.000 0.988 527 S CB -0.252 62.900 63.200 -0.080 0.000 0.838 527 S HN 0.452 nan 8.310 nan 0.000 0.462 528 M N 1.509 120.965 119.600 -0.240 0.000 2.117 528 M HA -0.015 4.457 4.480 -0.013 0.000 0.262 528 M C 2.231 178.444 176.300 -0.145 0.000 1.065 528 M CA 1.354 56.538 55.300 -0.193 0.000 1.114 528 M CB -1.251 31.238 32.600 -0.185 0.000 1.361 528 M HN 0.300 nan 8.290 nan 0.000 0.408 529 K N 0.198 120.503 120.400 -0.159 0.000 2.026 529 K HA -0.134 4.178 4.320 -0.013 0.000 0.208 529 K C 1.944 178.419 176.600 -0.209 0.000 1.048 529 K CA 1.602 57.791 56.287 -0.165 0.000 0.929 529 K CB -0.212 32.180 32.500 -0.180 0.000 0.713 529 K HN 0.384 nan 8.250 nan 0.000 0.439 530 C N 0.929 120.039 119.300 -0.315 0.000 2.456 530 C HA 0.044 4.497 4.460 -0.013 0.000 0.279 530 C C 1.964 176.862 174.990 -0.152 0.000 1.427 530 C CA 0.420 59.271 59.018 -0.278 0.000 1.778 530 C CB -0.550 26.964 27.740 -0.376 0.000 1.842 530 C HN 0.393 nan 8.230 nan 0.000 0.531 531 K N 0.773 121.094 120.400 -0.131 0.000 2.387 531 K HA 0.110 4.422 4.320 -0.013 0.000 0.198 531 K C 0.182 176.740 176.600 -0.070 0.000 1.022 531 K CA -0.055 56.180 56.287 -0.086 0.000 1.128 531 K CB -0.193 32.259 32.500 -0.079 0.000 0.853 531 K HN 0.443 nan 8.250 nan 0.000 0.523 532 N N 0.723 119.378 118.700 -0.076 0.000 2.740 532 N HA -0.181 4.551 4.740 -0.013 0.000 0.248 532 N C 0.536 176.020 175.510 -0.043 0.000 1.062 532 N CA 0.242 53.259 53.050 -0.055 0.000 0.704 532 N CB -1.030 37.432 38.487 -0.042 0.000 0.968 532 N HN 0.003 nan 8.380 nan 0.000 0.547 533 V N -0.670 119.213 119.914 -0.051 0.000 2.488 533 V HA 0.030 4.142 4.120 -0.013 0.000 0.246 533 V C 0.939 177.020 176.094 -0.022 0.000 1.046 533 V CA 1.328 63.605 62.300 -0.037 0.000 1.053 533 V CB 0.618 32.412 31.823 -0.049 0.000 0.679 533 V HN 0.310 nan 8.190 nan 0.000 0.458 534 V N 1.364 121.263 119.914 -0.025 0.000 2.817 534 V HA 0.493 4.605 4.120 -0.013 0.000 0.303 534 V C -2.786 173.300 176.094 -0.012 0.000 1.151 534 V CA -1.664 60.630 62.300 -0.009 0.000 0.929 534 V CB 2.688 34.512 31.823 0.001 0.000 1.030 534 V HN 0.249 nan 8.190 nan 0.000 0.427 535 P HA 0.375 nan 4.420 nan 0.000 0.282 535 P C -0.968 176.331 177.300 -0.001 0.000 1.262 535 P CA -0.150 62.946 63.100 -0.007 0.000 0.773 535 P CB 0.867 32.565 31.700 -0.003 0.000 0.879 536 L N 2.334 123.554 121.223 -0.006 0.000 2.307 536 L HA 0.290 4.622 4.340 -0.013 0.000 0.282 536 L C 1.380 178.243 176.870 -0.011 0.000 1.051 536 L CA -0.765 54.073 54.840 -0.003 0.000 0.804 536 L CB 1.244 43.301 42.059 -0.002 0.000 1.197 536 L HN 0.468 nan 8.230 nan 0.000 0.431 537 S N 0.363 116.055 115.700 -0.013 0.000 2.572 537 S HA -0.016 4.446 4.470 -0.013 0.000 0.267 537 S C 0.638 175.219 174.600 -0.032 0.000 1.361 537 S CA -0.490 57.699 58.200 -0.019 0.000 1.009 537 S CB 0.812 64.000 63.200 -0.020 0.000 0.888 537 S HN 0.613 nan 8.310 nan 0.000 0.553 538 D N 0.499 120.883 120.400 -0.028 0.000 2.144 538 D HA -0.076 4.556 4.640 -0.013 0.000 0.199 538 D C 1.751 178.021 176.300 -0.050 0.000 0.984 538 D CA 0.857 54.839 54.000 -0.030 0.000 0.834 538 D CB -0.453 40.335 40.800 -0.020 0.000 0.955 538 D HN 0.458 nan 8.370 nan 0.000 0.465 539 L N 0.604 121.788 121.223 -0.065 0.000 1.989 539 L HA -0.147 4.185 4.340 -0.013 0.000 0.211 539 L C 2.126 178.893 176.870 -0.173 0.000 1.071 539 L CA 1.414 56.192 54.840 -0.103 0.000 0.749 539 L CB -0.822 41.179 42.059 -0.096 0.000 0.890 539 L HN 0.002 nan 8.230 nan 0.000 0.431 540 L N -1.204 119.914 121.223 -0.176 0.000 2.046 540 L HA -0.173 4.159 4.340 -0.013 0.000 0.208 540 L C 2.324 179.097 176.870 -0.162 0.000 1.077 540 L CA 1.513 56.202 54.840 -0.252 0.000 0.747 540 L CB -0.830 41.140 42.059 -0.148 0.000 0.896 540 L HN 0.239 nan 8.230 nan 0.000 0.432 541 L N -0.291 120.888 121.223 -0.074 0.000 2.043 541 L HA -0.239 4.093 4.340 -0.013 0.000 0.212 541 L C 2.566 179.431 176.870 -0.008 0.000 1.075 541 L CA 1.720 56.549 54.840 -0.018 0.000 0.752 541 L CB -1.206 40.848 42.059 -0.009 0.000 0.891 541 L HN 0.444 nan 8.230 nan 0.000 0.432 542 E N -1.592 118.581 120.200 -0.045 0.000 2.047 542 E HA -0.213 4.130 4.350 -0.013 0.000 0.191 542 E C 2.197 178.780 176.600 -0.027 0.000 0.987 542 E CA 0.953 57.337 56.400 -0.027 0.000 0.799 542 E CB -0.081 29.594 29.700 -0.042 0.000 0.752 542 E HN 0.313 nan 8.360 nan 0.000 0.449 543 M N 0.522 120.028 119.600 -0.157 0.000 2.080 543 M HA -0.157 4.315 4.480 -0.013 0.000 0.260 543 M C 2.535 178.915 176.300 0.132 0.000 1.068 543 M CA 1.170 56.322 55.300 -0.246 0.000 1.109 543 M CB -1.069 30.893 32.600 -1.065 0.000 1.342 543 M HN 0.169 nan 8.290 nan 0.000 0.405 544 L N 1.000 122.296 121.223 0.122 0.000 2.027 544 L HA -0.154 4.179 4.340 -0.013 0.000 0.206 544 L C 1.563 178.618 176.870 0.309 0.000 1.074 544 L CA 2.044 57.076 54.840 0.320 0.000 0.745 544 L CB -0.980 41.230 42.059 0.251 0.000 0.898 544 L HN 0.181 nan 8.230 nan 0.000 0.433 545 D N 0.115 120.641 120.400 0.209 0.000 2.309 545 D HA -0.095 4.537 4.640 -0.013 0.000 0.212 545 D C 2.200 178.605 176.300 0.175 0.000 0.968 545 D CA 1.151 55.261 54.000 0.183 0.000 0.882 545 D CB -0.181 40.691 40.800 0.120 0.000 0.918 545 D HN 0.536 nan 8.370 nan 0.000 0.503 546 A N -0.050 122.896 122.820 0.210 0.000 2.070 546 A HA -0.181 4.131 4.320 -0.013 0.000 0.220 546 A C 1.584 179.219 177.584 0.084 0.000 1.159 546 A CA 1.071 53.201 52.037 0.155 0.000 0.656 546 A CB -0.552 18.555 19.000 0.179 0.000 0.800 546 A HN 0.394 nan 8.150 nan 0.000 0.453 547 H N -1.874 117.279 119.070 0.139 0.000 2.539 547 H HA 0.181 4.729 4.556 -0.014 0.000 0.269 547 H C 0.841 176.191 175.328 0.036 0.000 0.980 547 H CA 0.143 56.250 56.048 0.099 0.000 1.152 547 H CB 0.415 30.245 29.762 0.113 0.000 1.407 547 H HN 0.259 nan 8.280 nan 0.000 0.564 548 R N 0.672 121.241 120.500 0.115 0.000 2.546 548 R HA 0.208 4.540 4.340 -0.013 0.000 0.320 548 R C -0.784 175.539 176.300 0.038 0.000 1.021 548 R CA -0.131 55.990 56.100 0.036 0.000 1.088 548 R CB 0.329 30.642 30.300 0.022 0.000 1.278 548 R HN 0.125 nan 8.270 nan 0.000 0.557 549 L N 0.000 121.247 121.223 0.041 0.000 2.949 549 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 549 L CA 0.000 54.859 54.840 0.033 0.000 0.813 549 L CB 0.000 42.084 42.059 0.042 0.000 0.961 549 L HN 0.000 nan 8.230 nan 0.000 0.502