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 3fqs_1_A DATA FIRST_RESID 363 DATA SEQUENCE VYLDRKLLTL EDKELGSGNF GTVKKGYYQM KKVVKTVAVK ILKXXXXXPA DATA SEQUENCE LKDELLAEAN VMQQLDNPYI VRMIGICEAE SWMLVMEMAE LGPLNKYLQQ DATA SEQUENCE NRHVKDKNII ELVHQVSMGM KYLEESNFVH RDLAARNVLL VTQHYAKISD DATA SEQUENCE FGLSKALRAD ENYYKAXXXX KWPVKWYAPE CINYYKFSSK SDVWSFGVLM DATA SEQUENCE WEAFSYGQKP YRGMKGSEVT AMLEKGERMG CPAGCPREMY DLMNLCWTYD DATA SEQUENCE VENRPGFAAV ELRLRNYYYD VVNEGHH 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 363 V HA 0.000 nan 4.120 nan 0.000 0.244 363 V C 0.000 175.966 176.094 -0.214 0.000 1.182 363 V CA 0.000 62.232 62.300 -0.113 0.000 1.235 363 V CB 0.000 31.734 31.823 -0.148 0.000 1.184 364 Y N 2.043 122.351 120.300 0.013 0.000 2.327 364 Y HA 0.706 5.189 4.550 -0.111 0.000 0.336 364 Y C 0.252 176.159 175.900 0.012 0.000 1.035 364 Y CA -0.213 57.900 58.100 0.021 0.000 1.165 364 Y CB 1.270 39.753 38.460 0.038 0.000 1.181 364 Y HN 0.178 nan 8.280 nan 0.000 0.494 365 L N 2.638 123.928 121.223 0.113 0.000 2.334 365 L HA 0.374 4.648 4.340 -0.110 0.000 0.270 365 L C -0.344 176.633 176.870 0.178 0.000 1.018 365 L CA -1.109 53.783 54.840 0.087 0.000 0.811 365 L CB 1.179 43.133 42.059 -0.175 0.000 1.271 365 L HN 0.484 nan 8.230 nan 0.000 0.443 366 D N 0.820 121.390 120.400 0.283 0.000 2.365 366 D HA 0.075 4.649 4.640 -0.110 0.000 0.237 366 D C 0.928 177.352 176.300 0.207 0.000 1.190 366 D CA -0.212 53.908 54.000 0.200 0.000 0.867 366 D CB 1.115 42.006 40.800 0.153 0.000 1.050 366 D HN 0.328 nan 8.370 nan 0.000 0.491 367 R N 4.159 124.733 120.500 0.122 0.000 2.139 367 R HA -0.202 4.072 4.340 -0.110 0.000 0.243 367 R C 1.806 178.155 176.300 0.082 0.000 1.145 367 R CA 1.977 58.135 56.100 0.096 0.000 0.976 367 R CB -0.116 30.206 30.300 0.036 0.000 0.866 367 R HN 0.483 nan 8.270 nan 0.000 0.449 368 K N -0.318 120.114 120.400 0.053 0.000 2.217 368 K HA -0.063 4.190 4.320 -0.110 0.000 0.202 368 K C 1.644 178.243 176.600 -0.001 0.000 1.051 368 K CA 1.183 57.483 56.287 0.023 0.000 0.952 368 K CB -0.209 32.295 32.500 0.006 0.000 0.736 368 K HN 0.254 nan 8.250 nan 0.000 0.453 369 L N 1.171 122.382 121.223 -0.020 0.000 2.610 369 L HA 0.112 4.386 4.340 -0.110 0.000 0.232 369 L C 0.442 177.209 176.870 -0.171 0.000 1.149 369 L CA -0.181 54.542 54.840 -0.195 0.000 0.872 369 L CB -0.031 41.763 42.059 -0.441 0.000 0.992 369 L HN 0.201 nan 8.230 nan 0.000 0.447 370 L N -0.206 121.080 121.223 0.104 0.000 2.313 370 L HA 0.392 4.666 4.340 -0.110 0.000 0.283 370 L C -0.333 176.622 176.870 0.142 0.000 1.013 370 L CA 0.184 55.166 54.840 0.238 0.000 0.816 370 L CB 1.741 43.991 42.059 0.319 0.000 1.236 370 L HN -0.196 nan 8.230 nan 0.000 0.419 371 T N 6.161 120.813 114.554 0.163 0.000 2.779 371 T HA 0.573 4.857 4.350 -0.110 0.000 0.280 371 T C -0.297 174.481 174.700 0.129 0.000 0.987 371 T CA -0.368 61.826 62.100 0.157 0.000 0.966 371 T CB 0.881 69.883 68.868 0.223 0.000 0.933 371 T HN 0.414 nan 8.240 nan 0.000 0.442 372 L N 2.991 124.265 121.223 0.085 0.000 2.307 372 L HA 0.499 4.772 4.340 -0.110 0.000 0.284 372 L C 0.524 177.420 176.870 0.043 0.000 1.023 372 L CA -0.897 53.967 54.840 0.040 0.000 0.810 372 L CB 1.497 43.575 42.059 0.032 0.000 1.231 372 L HN 0.582 nan 8.230 nan 0.000 0.423 373 E N 0.757 120.962 120.200 0.008 0.000 2.283 373 E HA 0.071 4.355 4.350 -0.110 0.000 0.267 373 E C -0.344 176.263 176.600 0.012 0.000 1.045 373 E CA -0.514 55.898 56.400 0.022 0.000 0.884 373 E CB 1.202 30.901 29.700 -0.000 0.000 1.106 373 E HN 0.615 nan 8.360 nan 0.000 0.408 374 D N 0.807 121.218 120.400 0.019 0.000 2.349 374 D HA -0.048 4.526 4.640 -0.110 0.000 0.224 374 D C -0.281 176.024 176.300 0.009 0.000 1.029 374 D CA 0.209 54.217 54.000 0.013 0.000 0.879 374 D CB 0.038 40.848 40.800 0.016 0.000 0.906 374 D HN 0.053 nan 8.370 nan 0.000 0.528 375 K N 0.956 121.360 120.400 0.007 0.000 2.349 375 K HA 0.151 4.405 4.320 -0.110 0.000 0.289 375 K C 0.005 176.605 176.600 -0.000 0.000 1.064 375 K CA -0.174 56.116 56.287 0.004 0.000 0.947 375 K CB 1.004 33.507 32.500 0.005 0.000 1.007 375 K HN 0.157 nan 8.250 nan 0.000 0.478 376 E N 3.082 123.284 120.200 0.004 0.000 2.313 376 E HA 0.099 4.383 4.350 -0.110 0.000 0.272 376 E C 0.265 176.872 176.600 0.012 0.000 1.038 376 E CA -0.224 56.181 56.400 0.007 0.000 0.863 376 E CB 0.757 30.460 29.700 0.005 0.000 1.060 376 E HN 0.495 nan 8.360 nan 0.000 0.402 377 L N 2.138 123.374 121.223 0.020 0.000 2.515 377 L HA 0.413 4.686 4.340 -0.110 0.000 0.223 377 L C 0.878 177.773 176.870 0.041 0.000 1.079 377 L CA 0.225 55.080 54.840 0.025 0.000 0.857 377 L CB 0.636 42.706 42.059 0.019 0.000 1.050 377 L HN 0.612 nan 8.230 nan 0.000 0.476 378 G N -1.520 107.314 108.800 0.057 0.000 2.451 378 G HA2 0.511 4.405 3.960 -0.110 0.000 0.292 378 G HA3 0.511 4.405 3.960 -0.110 0.000 0.292 378 G C -1.620 173.315 174.900 0.059 0.000 1.427 378 G CA -0.266 44.880 45.100 0.076 0.000 0.792 378 G HN -0.189 nan 8.290 nan 0.000 0.498 379 S N -1.897 113.820 115.700 0.028 0.000 2.618 379 S HA 0.987 5.391 4.470 -0.110 0.000 0.277 379 S C 0.066 174.571 174.600 -0.158 0.000 1.138 379 S CA 0.057 58.184 58.200 -0.121 0.000 0.844 379 S CB 2.026 65.166 63.200 -0.099 0.000 1.127 379 S HN 2.000 nan 8.310 nan 0.000 0.474 380 G N 0.824 109.354 108.800 -0.450 0.000 2.428 380 G HA2 0.323 4.217 3.960 -0.110 0.000 0.304 380 G HA3 0.323 4.217 3.960 -0.110 0.000 0.304 380 G C -0.359 174.308 174.900 -0.387 0.000 1.303 380 G CA -0.670 44.245 45.100 -0.309 0.000 0.825 380 G HN 0.533 nan 8.290 nan 0.000 0.484 381 N N -0.886 117.735 118.700 -0.132 0.000 2.309 381 N HA -0.006 4.668 4.740 -0.110 0.000 0.182 381 N C 2.052 177.515 175.510 -0.079 0.000 1.018 381 N CA 1.932 54.935 53.050 -0.078 0.000 0.876 381 N CB -0.283 38.214 38.487 0.017 0.000 0.972 381 N HN 0.517 nan 8.380 nan 0.000 0.434 382 F N -1.275 118.681 119.950 0.009 0.000 2.216 382 F HA 0.204 4.737 4.527 0.010 0.000 0.300 382 F C 1.263 177.075 175.800 0.020 0.000 1.085 382 F CA 0.660 58.666 58.000 0.012 0.000 1.326 382 F CB -0.503 38.500 39.000 0.005 0.000 1.027 382 F HN -0.001 nan 8.300 nan 0.000 0.497 383 G N -0.159 108.151 108.800 -0.816 0.000 2.233 383 G HA2 0.289 4.183 3.960 -0.110 0.000 0.162 383 G HA3 0.289 4.183 3.960 -0.110 0.000 0.162 383 G C -0.853 173.587 174.900 -0.767 0.000 1.327 383 G CA -0.307 44.491 45.100 -0.503 0.000 1.187 383 G HN 0.641 nan 8.290 nan 0.000 0.479 384 T N -2.092 112.319 114.554 -0.238 0.000 2.916 384 T HA 0.724 5.008 4.350 -0.110 0.000 0.292 384 T C -0.795 174.030 174.700 0.209 0.000 1.055 384 T CA -0.537 61.526 62.100 -0.063 0.000 1.009 384 T CB 2.158 71.003 68.868 -0.039 0.000 1.118 384 T HN 1.242 nan 8.240 nan 0.000 0.497 385 V N 2.187 122.225 119.914 0.206 0.000 2.384 385 V HA 0.535 4.588 4.120 -0.110 0.000 0.287 385 V C -0.052 176.083 176.094 0.069 0.000 1.020 385 V CA -0.720 61.673 62.300 0.155 0.000 0.850 385 V CB 1.094 33.004 31.823 0.145 0.000 0.987 385 V HN 0.844 nan 8.190 nan 0.000 0.436 386 K N 2.890 123.314 120.400 0.039 0.000 2.340 386 K HA 0.570 4.824 4.320 -0.110 0.000 0.244 386 K C -0.655 175.927 176.600 -0.029 0.000 0.973 386 K CA -1.056 55.234 56.287 0.005 0.000 0.828 386 K CB 2.733 35.236 32.500 0.005 0.000 1.226 386 K HN 0.554 nan 8.250 nan 0.000 0.437 387 K N 0.344 120.708 120.400 -0.059 0.000 2.185 387 K HA 0.436 4.690 4.320 -0.110 0.000 0.271 387 K C -0.303 176.179 176.600 -0.197 0.000 1.013 387 K CA -0.168 56.043 56.287 -0.127 0.000 0.943 387 K CB 0.918 33.338 32.500 -0.133 0.000 0.998 387 K HN 0.773 nan 8.250 nan 0.000 0.468 388 G N 1.581 110.194 108.800 -0.312 0.000 2.619 388 G HA2 0.421 4.315 3.960 -0.110 0.000 0.305 388 G HA3 0.421 4.315 3.960 -0.110 0.000 0.305 388 G C -2.060 172.496 174.900 -0.575 0.000 1.330 388 G CA -0.756 44.110 45.100 -0.391 0.000 0.789 388 G HN 0.505 nan 8.290 nan 0.000 0.487 389 Y N -1.102 119.240 120.300 0.070 0.000 2.442 389 Y HA 0.639 5.126 4.550 -0.105 0.000 0.344 389 Y C -1.227 174.755 175.900 0.137 0.000 0.976 389 Y CA -0.859 57.288 58.100 0.078 0.000 1.040 389 Y CB 2.674 41.157 38.460 0.038 0.000 1.228 389 Y HN 0.609 nan 8.280 nan 0.000 0.451 390 Y N 2.039 122.428 120.300 0.148 0.000 2.350 390 Y HA 0.388 4.872 4.550 -0.111 0.000 0.338 390 Y C -0.467 175.475 175.900 0.071 0.000 0.961 390 Y CA -1.375 56.776 58.100 0.085 0.000 1.100 390 Y CB 1.710 40.197 38.460 0.044 0.000 1.179 390 Y HN 0.613 nan 8.280 nan 0.000 0.454 391 Q N 5.922 125.425 119.800 -0.495 0.000 2.300 391 Q HA 0.213 4.487 4.340 -0.110 0.000 0.262 391 Q C -0.625 175.199 176.000 -0.294 0.000 1.109 391 Q CA 0.160 55.761 55.803 -0.337 0.000 0.905 391 Q CB 0.154 28.695 28.738 -0.327 0.000 1.280 391 Q HN 0.652 nan 8.270 nan 0.000 0.426 392 M N 2.799 122.371 119.600 -0.047 0.000 1.898 392 M HA 0.150 4.564 4.480 -0.110 0.000 0.191 392 M C 1.073 177.373 176.300 0.000 0.000 1.181 392 M CA 0.006 55.332 55.300 0.044 0.000 0.990 392 M CB -0.326 32.322 32.600 0.081 0.000 1.143 392 M HN 0.448 nan 8.290 nan 0.000 0.540 393 K N 0.170 120.583 120.400 0.022 0.000 2.147 393 K HA -0.124 4.130 4.320 -0.110 0.000 0.205 393 K C 1.686 178.283 176.600 -0.005 0.000 1.049 393 K CA 1.535 57.828 56.287 0.009 0.000 0.936 393 K CB 0.103 32.613 32.500 0.016 0.000 0.722 393 K HN 0.468 nan 8.250 nan 0.000 0.446 394 K N -0.604 119.793 120.400 -0.005 0.000 2.705 394 K HA 0.056 4.310 4.320 -0.110 0.000 0.197 394 K C -0.193 176.399 176.600 -0.013 0.000 1.624 394 K CA 0.130 56.411 56.287 -0.011 0.000 1.197 394 K CB 0.967 33.464 32.500 -0.005 0.000 1.603 394 K HN 0.030 nan 8.250 nan 0.000 0.597 395 V N 0.146 120.058 119.914 -0.002 0.000 3.109 395 V HA 0.591 4.645 4.120 -0.110 0.000 0.317 395 V C -0.025 176.070 176.094 0.003 0.000 1.074 395 V CA -0.749 61.552 62.300 0.002 0.000 1.033 395 V CB 1.789 33.621 31.823 0.015 0.000 1.111 395 V HN -0.166 nan 8.190 nan 0.000 0.458 396 V N 2.127 122.047 119.914 0.009 0.000 2.398 396 V HA 0.474 4.528 4.120 -0.110 0.000 0.286 396 V C 0.075 176.225 176.094 0.092 0.000 1.026 396 V CA -0.489 61.830 62.300 0.031 0.000 0.868 396 V CB 1.337 33.152 31.823 -0.014 0.000 0.982 396 V HN 1.012 nan 8.190 nan 0.000 0.443 397 K N 2.875 123.359 120.400 0.140 0.000 2.235 397 K HA 0.487 4.741 4.320 -0.110 0.000 0.266 397 K C -0.212 176.503 176.600 0.192 0.000 0.980 397 K CA -0.419 55.956 56.287 0.148 0.000 0.849 397 K CB 1.201 33.777 32.500 0.127 0.000 1.098 397 K HN 0.732 nan 8.250 nan 0.000 0.445 398 T N 3.128 117.779 114.554 0.162 0.000 2.870 398 T HA 0.244 4.528 4.350 -0.110 0.000 0.300 398 T C -0.226 174.472 174.700 -0.003 0.000 0.989 398 T CA -0.623 61.526 62.100 0.082 0.000 1.139 398 T CB 0.524 69.435 68.868 0.072 0.000 0.920 398 T HN 0.424 nan 8.240 nan 0.000 0.537 399 V N -0.225 119.646 119.914 -0.073 0.000 2.962 399 V HA 0.976 5.030 4.120 -0.110 0.000 0.313 399 V C -0.388 175.655 176.094 -0.086 0.000 1.099 399 V CA -1.670 60.596 62.300 -0.057 0.000 0.971 399 V CB 1.712 33.522 31.823 -0.021 0.000 1.028 399 V HN 1.001 nan 8.190 nan 0.000 0.430 400 A N 2.519 125.301 122.820 -0.063 0.000 2.292 400 A HA 0.840 5.094 4.320 -0.110 0.000 0.319 400 A C -0.556 177.005 177.584 -0.039 0.000 1.206 400 A CA -0.624 51.382 52.037 -0.052 0.000 0.835 400 A CB 1.231 20.205 19.000 -0.043 0.000 1.164 400 A HN 1.371 nan 8.150 nan 0.000 0.505 401 V N 3.438 123.340 119.914 -0.021 0.000 2.376 401 V HA 0.291 4.345 4.120 -0.110 0.000 0.287 401 V C 0.179 176.295 176.094 0.036 0.000 1.015 401 V CA -0.696 61.602 62.300 -0.002 0.000 0.834 401 V CB 1.428 33.251 31.823 0.001 0.000 1.001 401 V HN 0.918 nan 8.190 nan 0.000 0.428 402 K N 5.401 125.824 120.400 0.038 0.000 2.316 402 K HA 0.542 4.796 4.320 -0.110 0.000 0.289 402 K C -0.972 175.711 176.600 0.139 0.000 1.070 402 K CA -0.253 56.091 56.287 0.095 0.000 0.928 402 K CB 0.434 32.930 32.500 -0.007 0.000 1.039 402 K HN 0.629 nan 8.250 nan 0.000 0.480 403 I N 6.307 126.995 120.570 0.196 0.000 2.382 403 I HA 0.198 4.302 4.170 -0.110 0.000 0.286 403 I C -0.061 176.174 176.117 0.197 0.000 1.002 403 I CA -0.741 60.656 61.300 0.162 0.000 1.135 403 I CB 1.408 39.467 38.000 0.099 0.000 1.288 403 I HN 0.437 nan 8.210 nan 0.000 0.448 404 L N 5.889 127.240 121.223 0.213 0.000 2.461 404 L HA 0.183 4.457 4.340 -0.110 0.000 0.272 404 L C 0.902 177.844 176.870 0.120 0.000 1.197 404 L CA -0.002 54.964 54.840 0.210 0.000 0.836 404 L CB 0.468 42.668 42.059 0.235 0.000 1.105 404 L HN 0.648 nan 8.230 nan 0.000 0.477 412 A N 0.896 123.709 122.820 -0.012 0.000 1.883 412 A HA -0.106 4.147 4.320 -0.110 0.000 0.217 412 A C 2.128 179.695 177.584 -0.027 0.000 1.186 412 A CA 1.988 54.014 52.037 -0.018 0.000 0.624 412 A CB -0.867 18.131 19.000 -0.003 0.000 0.822 412 A HN 0.113 nan 8.150 nan 0.000 0.444 413 L N 0.113 121.332 121.223 -0.006 0.000 2.042 413 L HA -0.195 4.079 4.340 -0.110 0.000 0.210 413 L C 2.467 179.305 176.870 -0.053 0.000 1.076 413 L CA 2.381 57.225 54.840 0.007 0.000 0.749 413 L CB -0.648 41.446 42.059 0.060 0.000 0.893 413 L HN 0.539 nan 8.230 nan 0.000 0.432 414 K N -0.435 119.897 120.400 -0.112 0.000 2.026 414 K HA -0.186 4.068 4.320 -0.110 0.000 0.208 414 K C 1.538 177.941 176.600 -0.327 0.000 1.048 414 K CA 1.738 57.838 56.287 -0.311 0.000 0.929 414 K CB -0.073 32.183 32.500 -0.406 0.000 0.713 414 K HN 0.310 nan 8.250 nan 0.000 0.439 415 D N 0.797 121.072 120.400 -0.209 0.000 2.183 415 D HA -0.111 4.463 4.640 -0.110 0.000 0.203 415 D C 1.694 177.914 176.300 -0.135 0.000 0.969 415 D CA 0.916 54.814 54.000 -0.171 0.000 0.842 415 D CB -0.029 40.706 40.800 -0.109 0.000 0.957 415 D HN 0.414 nan 8.370 nan 0.000 0.484 416 E N 0.333 120.469 120.200 -0.108 0.000 2.051 416 E HA -0.153 4.131 4.350 -0.110 0.000 0.192 416 E C 2.063 178.595 176.600 -0.114 0.000 0.991 416 E CA 0.376 56.722 56.400 -0.089 0.000 0.799 416 E CB -0.061 29.603 29.700 -0.060 0.000 0.748 416 E HN 0.080 nan 8.360 nan 0.000 0.449 417 L N 0.962 122.104 121.223 -0.136 0.000 2.017 417 L HA -0.186 4.088 4.340 -0.110 0.000 0.208 417 L C 2.096 178.866 176.870 -0.165 0.000 1.073 417 L CA 1.570 56.326 54.840 -0.141 0.000 0.745 417 L CB -0.266 41.714 42.059 -0.132 0.000 0.894 417 L HN 0.134 nan 8.230 nan 0.000 0.432 418 L N -1.124 119.964 121.223 -0.224 0.000 2.093 418 L HA -0.159 4.115 4.340 -0.110 0.000 0.208 418 L C 2.623 179.412 176.870 -0.136 0.000 1.085 418 L CA 1.020 55.735 54.840 -0.207 0.000 0.755 418 L CB -0.948 40.957 42.059 -0.258 0.000 0.904 418 L HN 0.364 nan 8.230 nan 0.000 0.435 419 A N -0.039 122.711 122.820 -0.117 0.000 1.898 419 A HA -0.248 4.006 4.320 -0.110 0.000 0.216 419 A C 2.267 179.804 177.584 -0.079 0.000 1.181 419 A CA 1.754 53.742 52.037 -0.082 0.000 0.620 419 A CB -0.476 18.480 19.000 -0.074 0.000 0.819 419 A HN 0.449 nan 8.150 nan 0.000 0.442 420 E N -0.112 120.034 120.200 -0.090 0.000 2.058 420 E HA -0.157 4.127 4.350 -0.110 0.000 0.194 420 E C 2.165 178.700 176.600 -0.109 0.000 0.997 420 E CA 1.151 57.501 56.400 -0.084 0.000 0.801 420 E CB -0.277 29.371 29.700 -0.088 0.000 0.746 420 E HN 0.526 nan 8.360 nan 0.000 0.450 421 A N 1.057 123.805 122.820 -0.120 0.000 1.908 421 A HA -0.261 3.993 4.320 -0.110 0.000 0.218 421 A C 1.979 179.481 177.584 -0.136 0.000 1.181 421 A CA 1.942 53.897 52.037 -0.136 0.000 0.627 421 A CB -0.875 18.039 19.000 -0.143 0.000 0.818 421 A HN 0.372 nan 8.150 nan 0.000 0.445 422 N N -0.423 118.212 118.700 -0.107 0.000 2.244 422 N HA -0.099 4.575 4.740 -0.110 0.000 0.183 422 N C 1.385 176.850 175.510 -0.076 0.000 1.016 422 N CA 1.463 54.467 53.050 -0.076 0.000 0.866 422 N CB -0.208 38.254 38.487 -0.042 0.000 0.980 422 N HN 0.169 nan 8.380 nan 0.000 0.430 423 V N 0.583 120.435 119.914 -0.104 0.000 2.307 423 V HA -0.177 3.877 4.120 -0.110 0.000 0.245 423 V C 2.189 178.032 176.094 -0.418 0.000 1.045 423 V CA 1.606 63.792 62.300 -0.189 0.000 1.024 423 V CB -0.398 31.334 31.823 -0.152 0.000 0.651 423 V HN 0.398 nan 8.190 nan 0.000 0.449 424 M N -0.707 118.660 119.600 -0.388 0.000 2.296 424 M HA -0.202 4.212 4.480 -0.110 0.000 0.265 424 M C 2.269 178.385 176.300 -0.307 0.000 1.064 424 M CA 1.483 56.514 55.300 -0.449 0.000 1.109 424 M CB -0.394 31.995 32.600 -0.351 0.000 1.396 424 M HN 0.367 nan 8.290 nan 0.000 0.430 425 Q N 0.784 120.454 119.800 -0.218 0.000 2.226 425 Q HA -0.203 4.071 4.340 -0.110 0.000 0.204 425 Q C 1.625 177.549 176.000 -0.126 0.000 0.975 425 Q CA 1.376 57.090 55.803 -0.148 0.000 0.866 425 Q CB 0.140 28.815 28.738 -0.106 0.000 0.915 425 Q HN 0.591 nan 8.270 nan 0.000 0.440 426 Q N -0.490 119.214 119.800 -0.160 0.000 2.424 426 Q HA 0.149 4.422 4.340 -0.110 0.000 0.204 426 Q C -0.184 175.744 176.000 -0.121 0.000 0.933 426 Q CA 0.068 55.812 55.803 -0.099 0.000 0.929 426 Q CB 0.553 29.284 28.738 -0.012 0.000 1.037 426 Q HN 0.313 nan 8.270 nan 0.000 0.511 427 L N 0.756 121.847 121.223 -0.220 0.000 2.325 427 L HA 0.446 4.720 4.340 -0.110 0.000 0.278 427 L C -0.726 176.056 176.870 -0.145 0.000 1.023 427 L CA -0.727 54.030 54.840 -0.138 0.000 0.811 427 L CB 1.356 43.220 42.059 -0.325 0.000 1.249 427 L HN -0.153 nan 8.230 nan 0.000 0.431 428 D N 2.634 122.933 120.400 -0.169 0.000 2.328 428 D HA 0.279 4.853 4.640 -0.110 0.000 0.243 428 D C -1.373 174.598 176.300 -0.549 0.000 1.324 428 D CA -0.221 53.627 54.000 -0.254 0.000 0.966 428 D CB 0.768 41.508 40.800 -0.099 0.000 1.324 428 D HN 0.497 nan 8.370 nan 0.000 0.549 429 N N 3.466 121.847 118.700 -0.530 0.000 2.446 429 N HA 0.215 4.889 4.740 -0.110 0.000 0.272 429 N C -2.319 172.978 175.510 -0.355 0.000 1.127 429 N CA -1.436 51.266 53.050 -0.581 0.000 0.896 429 N CB 2.453 40.387 38.487 -0.922 0.000 1.658 429 N HN -0.031 nan 8.380 nan 0.000 0.483 430 P HA -0.032 nan 4.420 nan 0.000 0.219 430 P C -0.040 176.993 177.300 -0.445 0.000 1.146 430 P CA 1.395 64.204 63.100 -0.485 0.000 0.808 430 P CB 0.010 31.205 31.700 -0.842 0.000 0.779 431 Y N -1.334 118.967 120.300 0.002 0.000 2.708 431 Y HA 0.379 4.862 4.550 -0.111 0.000 0.287 431 Y C 0.702 176.589 175.900 -0.020 0.000 1.145 431 Y CA -0.479 57.635 58.100 0.023 0.000 1.249 431 Y CB -0.166 38.285 38.460 -0.015 0.000 1.152 431 Y HN -0.117 nan 8.280 nan 0.000 0.532 432 I N 0.020 120.608 120.570 0.031 0.000 2.534 432 I HA 0.229 4.333 4.170 -0.110 0.000 0.288 432 I C -0.561 175.555 176.117 -0.002 0.000 1.077 432 I CA -1.183 60.156 61.300 0.066 0.000 1.051 432 I CB 2.179 40.202 38.000 0.039 0.000 1.234 432 I HN -0.332 nan 8.210 nan 0.000 0.425 433 V N 6.543 126.485 119.914 0.048 0.000 2.681 433 V HA -0.026 4.028 4.120 -0.110 0.000 0.306 433 V C 0.644 176.703 176.094 -0.058 0.000 1.077 433 V CA 0.076 62.369 62.300 -0.012 0.000 1.224 433 V CB -0.252 31.584 31.823 0.022 0.000 0.879 433 V HN 0.587 nan 8.190 nan 0.000 0.494 434 R N 4.719 125.167 120.500 -0.087 0.000 2.410 434 R HA 0.430 4.704 4.340 -0.110 0.000 0.288 434 R C -0.099 176.137 176.300 -0.107 0.000 1.051 434 R CA -0.582 55.452 56.100 -0.111 0.000 1.021 434 R CB 0.791 31.032 30.300 -0.099 0.000 1.032 434 R HN 0.741 nan 8.270 nan 0.000 0.481 435 M N 3.638 123.159 119.600 -0.131 0.000 2.233 435 M HA 0.130 4.544 4.480 -0.110 0.000 0.355 435 M C 0.505 176.730 176.300 -0.125 0.000 1.191 435 M CA -0.346 54.877 55.300 -0.129 0.000 1.101 435 M CB 0.757 33.267 32.600 -0.150 0.000 1.592 435 M HN 0.428 nan 8.290 nan 0.000 0.461 436 I N 2.648 123.137 120.570 -0.135 0.000 2.585 436 I HA 0.303 4.407 4.170 -0.110 0.000 0.254 436 I C 1.226 177.226 176.117 -0.195 0.000 1.129 436 I CA 1.070 62.276 61.300 -0.157 0.000 1.455 436 I CB -1.077 36.809 38.000 -0.190 0.000 1.111 436 I HN 0.866 nan 8.210 nan 0.000 0.433 437 G N 1.199 109.874 108.800 -0.208 0.000 2.345 437 G HA2 0.335 4.229 3.960 -0.110 0.000 0.285 437 G HA3 0.335 4.229 3.960 -0.110 0.000 0.285 437 G C -1.214 173.559 174.900 -0.211 0.000 1.297 437 G CA -0.283 44.689 45.100 -0.214 0.000 0.875 437 G HN 0.173 nan 8.290 nan 0.000 0.506 438 I N -3.057 117.368 120.570 -0.242 0.000 3.170 438 I HA 0.909 5.013 4.170 -0.110 0.000 0.312 438 I C -0.612 175.450 176.117 -0.091 0.000 1.085 438 I CA -1.318 59.884 61.300 -0.164 0.000 0.999 438 I CB 2.231 40.129 38.000 -0.170 0.000 1.233 438 I HN 0.925 nan 8.210 nan 0.000 0.467 439 C N 2.263 121.586 119.300 0.037 0.000 2.947 439 C HA 0.358 4.752 4.460 -0.110 0.000 0.401 439 C C -0.884 174.051 174.990 -0.092 0.000 1.019 439 C CA -0.257 58.777 59.018 0.027 0.000 1.230 439 C CB 0.998 28.740 27.740 0.003 0.000 1.644 439 C HN 0.989 nan 8.230 nan 0.000 0.523 440 E N 3.590 123.613 120.200 -0.294 0.000 2.134 440 E HA 0.700 4.984 4.350 -0.110 0.000 0.278 440 E C 0.095 176.482 176.600 -0.355 0.000 0.959 440 E CA 0.260 56.251 56.400 -0.682 0.000 0.783 440 E CB 1.410 30.373 29.700 -1.229 0.000 1.095 440 E HN 0.907 nan 8.360 nan 0.000 0.399 441 A N 4.087 126.736 122.820 -0.285 0.000 2.686 441 A HA 0.178 4.431 4.320 -0.110 0.000 0.178 441 A C 0.848 178.355 177.584 -0.129 0.000 1.076 441 A CA -0.141 51.803 52.037 -0.157 0.000 1.681 441 A CB -0.103 18.848 19.000 -0.081 0.000 2.250 441 A HN 0.565 nan 8.150 nan 0.000 0.846 442 E N 0.801 120.958 120.200 -0.070 0.000 2.110 442 E HA 0.052 4.336 4.350 -0.110 0.000 0.193 442 E C 0.342 176.920 176.600 -0.037 0.000 0.988 442 E CA 1.666 58.041 56.400 -0.042 0.000 0.804 442 E CB -0.084 29.606 29.700 -0.016 0.000 0.745 442 E HN 0.434 nan 8.360 nan 0.000 0.458 443 S N -1.708 113.969 115.700 -0.038 0.000 2.685 443 S HA 0.436 4.840 4.470 -0.110 0.000 0.282 443 S C -1.265 173.318 174.600 -0.029 0.000 1.159 443 S CA -1.055 57.149 58.200 0.007 0.000 0.833 443 S CB 0.395 63.641 63.200 0.077 0.000 1.151 443 S HN 0.163 nan 8.310 nan 0.000 0.485 444 W N 1.418 122.743 121.300 0.042 0.000 2.253 444 W HA 0.568 5.155 4.660 -0.121 0.000 0.322 444 W C 0.065 176.603 176.519 0.032 0.000 1.342 444 W CA 0.072 57.441 57.345 0.040 0.000 1.218 444 W CB 0.358 29.841 29.460 0.040 0.000 1.205 444 W HN 0.259 nan 8.180 nan 0.000 0.551 445 M N 4.391 124.153 119.600 0.271 0.000 2.395 445 M HA 0.338 4.752 4.480 -0.110 0.000 0.307 445 M C -1.339 175.025 176.300 0.106 0.000 1.091 445 M CA -1.216 54.171 55.300 0.145 0.000 0.919 445 M CB 1.798 34.438 32.600 0.067 0.000 1.662 445 M HN 0.157 nan 8.290 nan 0.000 0.440 446 L N 4.635 125.889 121.223 0.052 0.000 2.316 446 L HA 0.603 4.877 4.340 -0.110 0.000 0.280 446 L C -1.420 175.425 176.870 -0.042 0.000 1.006 446 L CA -0.460 54.372 54.840 -0.013 0.000 0.836 446 L CB 1.457 43.497 42.059 -0.033 0.000 1.221 446 L HN 0.469 nan 8.230 nan 0.000 0.418 447 V N 6.952 126.816 119.914 -0.083 0.000 2.350 447 V HA 0.509 4.562 4.120 -0.110 0.000 0.276 447 V C 0.282 176.310 176.094 -0.110 0.000 1.028 447 V CA -0.155 62.083 62.300 -0.103 0.000 0.860 447 V CB 1.126 32.848 31.823 -0.169 0.000 0.990 447 V HN 0.843 nan 8.190 nan 0.000 0.453 448 M N 3.410 122.960 119.600 -0.082 0.000 2.716 448 M HA 0.485 4.899 4.480 -0.110 0.000 0.307 448 M C 0.002 176.263 176.300 -0.064 0.000 1.223 448 M CA -0.697 54.557 55.300 -0.077 0.000 0.871 448 M CB 2.332 34.893 32.600 -0.064 0.000 1.739 448 M HN 0.763 nan 8.290 nan 0.000 0.475 449 E N 1.133 121.297 120.200 -0.062 0.000 2.392 449 E HA 0.252 4.536 4.350 -0.110 0.000 0.264 449 E C -0.813 175.753 176.600 -0.056 0.000 1.024 449 E CA -0.460 55.910 56.400 -0.051 0.000 0.903 449 E CB 0.759 30.428 29.700 -0.052 0.000 0.963 449 E HN 0.506 nan 8.360 nan 0.000 0.432 450 M N 3.112 122.682 119.600 -0.050 0.000 2.120 450 M HA 0.297 4.711 4.480 -0.110 0.000 0.354 450 M C -1.012 175.248 176.300 -0.068 0.000 1.287 450 M CA -0.206 55.060 55.300 -0.056 0.000 1.103 450 M CB 1.017 33.584 32.600 -0.054 0.000 1.623 450 M HN 0.597 nan 8.290 nan 0.000 0.471 451 A N 5.372 128.144 122.820 -0.080 0.000 2.391 451 A HA 0.358 4.612 4.320 -0.110 0.000 0.316 451 A C 0.777 178.316 177.584 -0.074 0.000 1.381 451 A CA -0.551 51.424 52.037 -0.104 0.000 0.998 451 A CB -0.172 18.754 19.000 -0.124 0.000 1.147 451 A HN 0.913 nan 8.150 nan 0.000 0.545 452 E N 1.892 122.055 120.200 -0.061 0.000 2.153 452 E HA -0.145 4.139 4.350 -0.110 0.000 0.194 452 E C 0.889 177.480 176.600 -0.016 0.000 0.988 452 E CA 0.999 57.382 56.400 -0.028 0.000 0.811 452 E CB -0.010 29.686 29.700 -0.008 0.000 0.746 452 E HN 0.659 nan 8.360 nan 0.000 0.466 453 L N -0.488 120.709 121.223 -0.043 0.000 2.558 453 L HA 0.150 4.424 4.340 -0.110 0.000 0.225 453 L C 1.209 178.086 176.870 0.010 0.000 1.128 453 L CA 0.932 55.762 54.840 -0.017 0.000 0.868 453 L CB -0.585 41.391 42.059 -0.138 0.000 1.006 453 L HN 0.135 nan 8.230 nan 0.000 0.454 454 G N -0.467 108.319 108.800 -0.024 0.000 2.693 454 G HA2 -0.198 3.696 3.960 -0.110 0.000 0.226 454 G HA3 -0.198 3.696 3.960 -0.110 0.000 0.226 454 G C -2.610 172.281 174.900 -0.016 0.000 1.354 454 G CA -0.721 44.377 45.100 -0.004 0.000 0.873 454 G HN 0.058 nan 8.290 nan 0.000 0.562 455 P HA 0.333 nan 4.420 nan 0.000 0.271 455 P C 1.150 178.466 177.300 0.028 0.000 1.216 455 P CA -0.551 62.549 63.100 -0.000 0.000 0.776 455 P CB 0.895 32.600 31.700 0.008 0.000 0.881 456 L N 3.914 125.134 121.223 -0.005 0.000 2.042 456 L HA -0.240 4.034 4.340 -0.110 0.000 0.210 456 L C 1.926 178.830 176.870 0.057 0.000 1.076 456 L CA 2.166 57.008 54.840 0.003 0.000 0.749 456 L CB -1.168 40.864 42.059 -0.045 0.000 0.893 456 L HN 0.394 nan 8.230 nan 0.000 0.432 457 N N -0.635 118.097 118.700 0.052 0.000 2.058 457 N HA -0.230 4.444 4.740 -0.110 0.000 0.191 457 N C 1.506 177.065 175.510 0.082 0.000 1.037 457 N CA 1.690 54.782 53.050 0.071 0.000 0.848 457 N CB -0.711 37.834 38.487 0.096 0.000 1.021 457 N HN 0.330 nan 8.380 nan 0.000 0.422 458 K N 0.137 120.586 120.400 0.082 0.000 2.097 458 K HA -0.154 4.100 4.320 -0.110 0.000 0.206 458 K C 2.037 178.683 176.600 0.077 0.000 1.049 458 K CA 0.754 57.083 56.287 0.071 0.000 0.933 458 K CB -0.782 31.757 32.500 0.064 0.000 0.717 458 K HN 0.326 nan 8.250 nan 0.000 0.442 459 Y N 1.893 122.190 120.300 -0.006 0.000 2.097 459 Y HA -0.188 4.295 4.550 -0.112 0.000 0.282 459 Y C 2.170 178.072 175.900 0.004 0.000 1.152 459 Y CA 1.509 59.603 58.100 -0.011 0.000 1.136 459 Y CB -0.342 38.100 38.460 -0.030 0.000 0.975 459 Y HN -0.102 nan 8.280 nan 0.000 0.498 460 L N -0.256 121.045 121.223 0.129 0.000 2.141 460 L HA -0.236 4.038 4.340 -0.110 0.000 0.209 460 L C 2.421 179.349 176.870 0.095 0.000 1.094 460 L CA 1.301 56.206 54.840 0.109 0.000 0.763 460 L CB -0.596 41.488 42.059 0.040 0.000 0.908 460 L HN 0.303 nan 8.230 nan 0.000 0.437 461 Q N -0.213 119.615 119.800 0.046 0.000 2.096 461 Q HA -0.265 4.008 4.340 -0.110 0.000 0.204 461 Q C 2.069 178.033 176.000 -0.060 0.000 0.982 461 Q CA 1.588 57.398 55.803 0.012 0.000 0.850 461 Q CB -0.112 28.638 28.738 0.021 0.000 0.901 461 Q HN 0.562 nan 8.270 nan 0.000 0.422 462 Q N -0.189 119.548 119.800 -0.104 0.000 2.424 462 Q HA 0.065 4.339 4.340 -0.110 0.000 0.204 462 Q C -0.189 175.673 176.000 -0.231 0.000 0.933 462 Q CA 0.255 55.965 55.803 -0.155 0.000 0.929 462 Q CB 0.601 29.250 28.738 -0.149 0.000 1.037 462 Q HN 0.261 nan 8.270 nan 0.000 0.511 463 N N 0.412 118.948 118.700 -0.272 0.000 2.790 463 N HA 0.188 4.862 4.740 -0.110 0.000 0.256 463 N C -0.416 174.999 175.510 -0.158 0.000 1.409 463 N CA -0.076 52.817 53.050 -0.262 0.000 0.799 463 N CB 0.930 39.150 38.487 -0.444 0.000 1.170 463 N HN 0.054 nan 8.380 nan 0.000 0.507 464 R N -0.124 120.175 120.500 -0.335 0.000 2.323 464 R HA 0.035 4.309 4.340 -0.110 0.000 0.198 464 R C 0.401 176.364 176.300 -0.561 0.000 0.988 464 R CA 0.646 56.428 56.100 -0.529 0.000 1.041 464 R CB 0.107 30.026 30.300 -0.634 0.000 0.926 464 R HN 0.410 nan 8.270 nan 0.000 0.476 465 H N -0.671 118.355 119.070 -0.073 0.000 2.549 465 H HA 0.149 4.639 4.556 -0.110 0.000 0.279 465 H C 0.229 175.605 175.328 0.080 0.000 1.018 465 H CA -0.222 55.814 56.048 -0.021 0.000 1.175 465 H CB 0.259 30.006 29.762 -0.025 0.000 1.485 465 H HN -0.139 nan 8.280 nan 0.000 0.543 466 V N 2.909 122.967 119.914 0.239 0.000 2.617 466 V HA -0.079 3.975 4.120 -0.110 0.000 0.304 466 V C 0.991 177.246 176.094 0.268 0.000 1.040 466 V CA 0.306 62.755 62.300 0.249 0.000 1.149 466 V CB 0.615 32.582 31.823 0.241 0.000 0.914 466 V HN 0.138 nan 8.190 nan 0.000 0.487 467 K N 3.166 123.686 120.400 0.199 0.000 2.102 467 K HA 0.146 4.400 4.320 -0.110 0.000 0.244 467 K C 0.895 177.602 176.600 0.178 0.000 1.021 467 K CA -0.339 56.060 56.287 0.187 0.000 0.913 467 K CB 0.742 33.336 32.500 0.155 0.000 1.062 467 K HN 0.692 nan 8.250 nan 0.000 0.485 468 D N 1.087 121.602 120.400 0.192 0.000 2.097 468 D HA -0.130 4.444 4.640 -0.110 0.000 0.197 468 D C 1.661 178.096 176.300 0.227 0.000 0.984 468 D CA 1.495 55.633 54.000 0.229 0.000 0.826 468 D CB 0.246 41.188 40.800 0.237 0.000 0.973 468 D HN 0.450 nan 8.370 nan 0.000 0.460 469 K N 0.089 120.607 120.400 0.196 0.000 2.160 469 K HA -0.199 4.054 4.320 -0.110 0.000 0.206 469 K C 1.890 178.661 176.600 0.286 0.000 1.047 469 K CA 1.340 57.769 56.287 0.237 0.000 0.930 469 K CB -0.150 32.444 32.500 0.157 0.000 0.720 469 K HN 0.190 nan 8.250 nan 0.000 0.450 470 N N -0.068 118.756 118.700 0.205 0.000 2.250 470 N HA -0.068 4.606 4.740 -0.110 0.000 0.181 470 N C 1.821 177.355 175.510 0.040 0.000 1.017 470 N CA 0.531 53.690 53.050 0.181 0.000 0.866 470 N CB 0.088 38.686 38.487 0.184 0.000 0.985 470 N HN 0.119 nan 8.380 nan 0.000 0.429 471 I N 0.958 121.499 120.570 -0.050 0.000 2.252 471 I HA -0.238 3.866 4.170 -0.110 0.000 0.245 471 I C 1.988 177.985 176.117 -0.200 0.000 1.102 471 I CA 0.857 61.992 61.300 -0.275 0.000 1.385 471 I CB -0.190 37.428 38.000 -0.636 0.000 1.064 471 I HN 0.183 nan 8.210 nan 0.000 0.414 472 I N 0.644 121.235 120.570 0.036 0.000 2.163 472 I HA -0.334 3.770 4.170 -0.110 0.000 0.243 472 I C 2.657 178.741 176.117 -0.054 0.000 1.085 472 I CA 1.631 63.035 61.300 0.174 0.000 1.347 472 I CB -0.534 37.691 38.000 0.374 0.000 1.044 472 I HN 0.321 nan 8.210 nan 0.000 0.408 473 E N 1.411 121.488 120.200 -0.205 0.000 2.097 473 E HA -0.242 4.042 4.350 -0.110 0.000 0.196 473 E C 2.331 178.797 176.600 -0.223 0.000 1.000 473 E CA 1.464 57.560 56.400 -0.507 0.000 0.804 473 E CB -0.040 29.512 29.700 -0.247 0.000 0.740 473 E HN 0.479 nan 8.360 nan 0.000 0.454 474 L N 0.471 121.624 121.223 -0.118 0.000 2.044 474 L HA -0.131 4.143 4.340 -0.110 0.000 0.205 474 L C 2.804 179.628 176.870 -0.078 0.000 1.075 474 L CA 1.120 55.903 54.840 -0.094 0.000 0.747 474 L CB -0.631 41.364 42.059 -0.106 0.000 0.903 474 L HN 0.194 nan 8.230 nan 0.000 0.435 475 V N -3.221 116.662 119.914 -0.051 0.000 2.515 475 V HA -0.294 3.760 4.120 -0.110 0.000 0.250 475 V C 2.398 178.621 176.094 0.215 0.000 1.058 475 V CA 1.884 64.228 62.300 0.073 0.000 1.064 475 V CB -1.125 30.703 31.823 0.008 0.000 0.675 475 V HN 0.553 nan 8.190 nan 0.000 0.461 476 H N 0.444 119.506 119.070 -0.013 0.000 2.389 476 H HA -0.145 4.345 4.556 -0.110 0.000 0.299 476 H C 2.307 177.501 175.328 -0.224 0.000 1.081 476 H CA 2.110 58.106 56.048 -0.087 0.000 1.345 476 H CB 0.093 29.724 29.762 -0.219 0.000 1.393 476 H HN 0.543 nan 8.280 nan 0.000 0.520 477 Q N 0.125 119.634 119.800 -0.485 0.000 2.170 477 Q HA -0.097 4.176 4.340 -0.110 0.000 0.203 477 Q C 2.600 178.246 176.000 -0.590 0.000 0.976 477 Q CA 1.485 56.813 55.803 -0.792 0.000 0.858 477 Q CB 0.246 28.688 28.738 -0.493 0.000 0.907 477 Q HN 0.309 nan 8.270 nan 0.000 0.433 478 V N 0.757 120.531 119.914 -0.234 0.000 2.427 478 V HA -0.239 3.815 4.120 -0.110 0.000 0.248 478 V C 2.369 178.292 176.094 -0.285 0.000 1.051 478 V CA 1.863 64.100 62.300 -0.104 0.000 1.048 478 V CB -0.669 31.253 31.823 0.165 0.000 0.666 478 V HN 0.467 nan 8.190 nan 0.000 0.456 479 S N -0.290 115.204 115.700 -0.344 0.000 2.402 479 S HA -0.177 4.227 4.470 -0.110 0.000 0.229 479 S C 1.942 176.292 174.600 -0.416 0.000 1.021 479 S CA 1.509 59.380 58.200 -0.547 0.000 0.974 479 S CB -0.432 62.589 63.200 -0.299 0.000 0.800 479 S HN 0.521 nan 8.310 nan 0.000 0.484 480 M N 1.356 120.694 119.600 -0.436 0.000 2.156 480 M HA 0.064 4.478 4.480 -0.110 0.000 0.264 480 M C 2.648 178.878 176.300 -0.118 0.000 1.067 480 M CA 1.435 56.553 55.300 -0.305 0.000 1.131 480 M CB -1.150 31.147 32.600 -0.506 0.000 1.368 480 M HN 0.563 nan 8.290 nan 0.000 0.416 481 G N 0.465 109.193 108.800 -0.119 0.000 2.440 481 G HA2 -0.205 3.689 3.960 -0.110 0.000 0.218 481 G HA3 -0.205 3.689 3.960 -0.110 0.000 0.218 481 G C 1.472 176.340 174.900 -0.053 0.000 1.154 481 G CA 0.720 45.841 45.100 0.034 0.000 0.767 481 G HN 0.236 nan 8.290 nan 0.000 0.552 482 M N 0.356 119.739 119.600 -0.363 0.000 2.200 482 M HA 0.100 4.514 4.480 -0.110 0.000 0.265 482 M C 2.278 178.260 176.300 -0.530 0.000 1.066 482 M CA 0.941 55.817 55.300 -0.706 0.000 1.127 482 M CB -0.841 30.711 32.600 -1.747 0.000 1.379 482 M HN 0.298 nan 8.290 nan 0.000 0.420 483 K N -0.347 119.863 120.400 -0.318 0.000 2.063 483 K HA -0.245 4.009 4.320 -0.110 0.000 0.208 483 K C 2.134 178.764 176.600 0.050 0.000 1.048 483 K CA 1.611 57.887 56.287 -0.018 0.000 0.928 483 K CB -0.369 32.148 32.500 0.028 0.000 0.713 483 K HN 0.266 nan 8.250 nan 0.000 0.442 484 Y N 0.866 121.146 120.300 -0.033 0.000 2.181 484 Y HA -0.228 4.255 4.550 -0.111 0.000 0.288 484 Y C 1.857 177.780 175.900 0.039 0.000 1.146 484 Y CA 1.422 59.529 58.100 0.013 0.000 1.164 484 Y CB -0.183 38.286 38.460 0.015 0.000 0.982 484 Y HN 0.084 nan 8.280 nan 0.000 0.515 485 L N 0.709 121.948 121.223 0.027 0.000 2.109 485 L HA -0.109 4.165 4.340 -0.110 0.000 0.207 485 L C 2.461 179.362 176.870 0.051 0.000 1.086 485 L CA 1.972 56.831 54.840 0.032 0.000 0.760 485 L CB -0.766 41.397 42.059 0.172 0.000 0.910 485 L HN 0.391 nan 8.230 nan 0.000 0.437 486 E N -0.502 119.736 120.200 0.064 0.000 2.077 486 E HA -0.260 4.024 4.350 -0.110 0.000 0.193 486 E C 1.942 178.564 176.600 0.038 0.000 0.989 486 E CA 1.450 57.920 56.400 0.117 0.000 0.800 486 E CB -0.015 29.811 29.700 0.209 0.000 0.746 486 E HN 0.576 nan 8.360 nan 0.000 0.452 487 E N -0.140 120.045 120.200 -0.026 0.000 2.110 487 E HA -0.115 4.168 4.350 -0.110 0.000 0.193 487 E C 1.911 178.446 176.600 -0.109 0.000 0.988 487 E CA 1.214 57.575 56.400 -0.064 0.000 0.804 487 E CB 0.081 29.733 29.700 -0.080 0.000 0.745 487 E HN 0.103 nan 8.360 nan 0.000 0.458 488 S N 0.255 115.843 115.700 -0.185 0.000 2.603 488 S HA -0.002 4.402 4.470 -0.110 0.000 0.220 488 S C 0.058 174.684 174.600 0.043 0.000 0.967 488 S CA 0.109 58.257 58.200 -0.087 0.000 0.920 488 S CB -0.135 62.968 63.200 -0.163 0.000 0.773 488 S HN 0.341 nan 8.310 nan 0.000 0.529 489 N N 0.094 118.796 118.700 0.003 0.000 2.740 489 N HA -0.164 4.510 4.740 -0.110 0.000 0.248 489 N C -1.213 174.185 175.510 -0.185 0.000 1.062 489 N CA 0.311 53.322 53.050 -0.065 0.000 0.704 489 N CB -1.300 37.112 38.487 -0.124 0.000 0.968 489 N HN 0.298 nan 8.380 nan 0.000 0.547 490 F N -0.275 119.672 119.950 -0.004 0.000 2.480 490 F HA 0.561 5.022 4.527 -0.110 0.000 0.329 490 F C 0.588 176.440 175.800 0.088 0.000 1.091 490 F CA -0.909 57.108 58.000 0.028 0.000 0.972 490 F CB 1.309 40.326 39.000 0.029 0.000 1.150 490 F HN -0.268 nan 8.300 nan 0.000 0.467 491 V N 3.361 123.425 119.914 0.250 0.000 2.435 491 V HA 0.147 4.200 4.120 -0.110 0.000 0.290 491 V C 0.903 177.134 176.094 0.228 0.000 1.030 491 V CA -0.565 61.877 62.300 0.237 0.000 0.881 491 V CB 1.193 33.132 31.823 0.193 0.000 0.983 491 V HN 0.858 nan 8.190 nan 0.000 0.445 492 H N 4.808 123.979 119.070 0.169 0.000 2.307 492 H HA 0.015 4.505 4.556 -0.111 0.000 0.303 492 H C 1.378 176.716 175.328 0.017 0.000 1.073 492 H CA 1.967 58.060 56.048 0.076 0.000 1.338 492 H CB 0.361 30.128 29.762 0.008 0.000 1.389 492 H HN 0.718 nan 8.280 nan 0.000 0.503 493 R N -0.555 120.097 120.500 0.254 0.000 3.954 493 R HA -0.173 4.101 4.340 -0.110 0.000 0.422 493 R C -0.497 175.973 176.300 0.284 0.000 1.091 493 R CA 1.084 57.286 56.100 0.170 0.000 1.168 493 R CB -1.457 28.746 30.300 -0.162 0.000 1.752 493 R HN 0.338 nan 8.270 nan 0.000 0.547 494 D N -0.107 120.531 120.400 0.398 0.000 2.881 494 D HA 0.109 4.683 4.640 -0.110 0.000 0.325 494 D C -1.142 175.252 176.300 0.155 0.000 1.621 494 D CA -0.385 53.750 54.000 0.225 0.000 0.785 494 D CB 0.394 41.220 40.800 0.044 0.000 1.233 494 D HN 0.049 nan 8.370 nan 0.000 0.447 495 L N 1.732 123.034 121.223 0.132 0.000 2.407 495 L HA 0.667 4.941 4.340 -0.110 0.000 0.282 495 L C -0.484 176.363 176.870 -0.038 0.000 1.110 495 L CA 0.198 54.957 54.840 -0.135 0.000 0.863 495 L CB 0.113 42.160 42.059 -0.020 0.000 1.207 495 L HN 0.152 nan 8.230 nan 0.000 0.454 496 A N 3.883 126.593 122.820 -0.184 0.000 2.609 496 A HA 0.755 5.009 4.320 -0.110 0.000 0.291 496 A C 0.656 178.187 177.584 -0.088 0.000 1.096 496 A CA -0.146 51.736 52.037 -0.258 0.000 0.684 496 A CB 0.842 19.244 19.000 -0.995 0.000 1.282 496 A HN 0.872 nan 8.150 nan 0.000 0.412 497 A N 0.640 123.500 122.820 0.067 0.000 1.978 497 A HA -0.159 4.095 4.320 -0.110 0.000 0.220 497 A C 1.986 179.561 177.584 -0.015 0.000 1.170 497 A CA 2.002 54.068 52.037 0.048 0.000 0.636 497 A CB -0.637 18.432 19.000 0.116 0.000 0.810 497 A HN 1.035 nan 8.150 nan 0.000 0.448 498 R N -0.669 119.799 120.500 -0.053 0.000 2.200 498 R HA -0.084 4.190 4.340 -0.110 0.000 0.234 498 R C 0.319 176.568 176.300 -0.084 0.000 1.127 498 R CA 1.669 57.730 56.100 -0.065 0.000 0.989 498 R CB -0.491 29.750 30.300 -0.097 0.000 0.869 498 R HN 0.368 nan 8.270 nan 0.000 0.459 499 N N 0.690 119.319 118.700 -0.118 0.000 2.235 499 N HA 0.117 4.791 4.740 -0.110 0.000 0.209 499 N C -0.922 174.521 175.510 -0.112 0.000 1.122 499 N CA 0.064 53.044 53.050 -0.117 0.000 0.845 499 N CB 1.269 39.675 38.487 -0.134 0.000 1.004 499 N HN -0.020 nan 8.380 nan 0.000 0.499 500 V N 2.278 122.139 119.914 -0.087 0.000 2.350 500 V HA 0.377 4.431 4.120 -0.110 0.000 0.276 500 V C 0.136 176.182 176.094 -0.079 0.000 1.028 500 V CA -0.615 61.638 62.300 -0.078 0.000 0.860 500 V CB 1.500 33.288 31.823 -0.060 0.000 0.990 500 V HN 0.014 nan 8.190 nan 0.000 0.453 501 L N 5.759 126.927 121.223 -0.091 0.000 2.325 501 L HA 0.611 4.884 4.340 -0.110 0.000 0.278 501 L C -0.488 176.288 176.870 -0.157 0.000 1.023 501 L CA -0.626 54.150 54.840 -0.106 0.000 0.811 501 L CB 1.742 43.745 42.059 -0.094 0.000 1.249 501 L HN 0.385 nan 8.230 nan 0.000 0.431 502 L N 2.754 123.868 121.223 -0.182 0.000 2.289 502 L HA 0.321 4.594 4.340 -0.110 0.000 0.285 502 L C 0.847 177.578 176.870 -0.231 0.000 1.049 502 L CA -0.486 54.207 54.840 -0.245 0.000 0.804 502 L CB 1.933 43.769 42.059 -0.372 0.000 1.195 502 L HN 0.468 nan 8.230 nan 0.000 0.428 503 V N 0.798 120.544 119.914 -0.280 0.000 2.500 503 V HA -0.006 4.048 4.120 -0.110 0.000 0.243 503 V C 1.043 177.077 176.094 -0.099 0.000 1.039 503 V CA 1.500 63.658 62.300 -0.237 0.000 1.053 503 V CB 0.318 31.861 31.823 -0.466 0.000 0.695 503 V HN 0.971 nan 8.190 nan 0.000 0.463 504 T N -4.115 110.403 114.554 -0.060 0.000 2.838 504 T HA 0.250 4.534 4.350 -0.110 0.000 0.292 504 T C 0.484 175.084 174.700 -0.167 0.000 1.113 504 T CA -0.316 61.763 62.100 -0.035 0.000 1.008 504 T CB 2.033 70.964 68.868 0.104 0.000 1.259 504 T HN 0.030 nan 8.240 nan 0.000 0.520 505 Q N -0.569 119.084 119.800 -0.246 0.000 2.368 505 Q HA -0.164 4.110 4.340 -0.110 0.000 0.210 505 Q C 0.492 176.198 176.000 -0.491 0.000 0.982 505 Q CA 1.382 56.922 55.803 -0.438 0.000 0.884 505 Q CB -0.118 28.410 28.738 -0.350 0.000 0.933 505 Q HN 0.711 nan 8.270 nan 0.000 0.460 506 H N -1.951 117.137 119.070 0.029 0.000 2.512 506 H HA 0.138 4.629 4.556 -0.109 0.000 0.276 506 H C -1.164 174.258 175.328 0.156 0.000 1.126 506 H CA -0.073 56.018 56.048 0.072 0.000 1.060 506 H CB 0.167 29.980 29.762 0.085 0.000 1.646 506 H HN 0.218 nan 8.280 nan 0.000 0.571 507 Y N 0.955 121.271 120.300 0.027 0.000 2.301 507 Y HA 0.516 5.002 4.550 -0.107 0.000 0.325 507 Y C -1.473 174.428 175.900 0.002 0.000 1.103 507 Y CA -0.980 57.150 58.100 0.050 0.000 1.182 507 Y CB 0.831 39.325 38.460 0.056 0.000 1.139 507 Y HN 0.115 nan 8.280 nan 0.000 0.443 508 A N 6.111 129.052 122.820 0.202 0.000 2.325 508 A HA 0.801 5.055 4.320 -0.110 0.000 0.333 508 A C -1.297 176.302 177.584 0.025 0.000 1.155 508 A CA -0.764 51.270 52.037 -0.006 0.000 0.814 508 A CB 1.408 20.399 19.000 -0.014 0.000 1.206 508 A HN 0.763 nan 8.150 nan 0.000 0.482 509 K N 1.197 121.545 120.400 -0.086 0.000 2.426 509 K HA 0.552 4.806 4.320 -0.110 0.000 0.251 509 K C -1.349 175.238 176.600 -0.022 0.000 0.941 509 K CA -0.448 55.818 56.287 -0.035 0.000 0.808 509 K CB 2.353 34.769 32.500 -0.140 0.000 1.265 509 K HN 0.653 nan 8.250 nan 0.000 0.432 510 I N 2.156 122.744 120.570 0.030 0.000 2.441 510 I HA 0.097 4.201 4.170 -0.110 0.000 0.287 510 I C 0.591 176.742 176.117 0.056 0.000 1.049 510 I CA 0.331 61.626 61.300 -0.009 0.000 1.381 510 I CB 1.203 39.196 38.000 -0.012 0.000 1.409 510 I HN 0.707 nan 8.210 nan 0.000 0.523 511 S N 3.185 118.854 115.700 -0.052 0.000 2.900 511 S HA 0.495 4.899 4.470 -0.110 0.000 0.320 511 S C -0.494 173.993 174.600 -0.188 0.000 1.130 511 S CA -0.749 57.441 58.200 -0.016 0.000 0.863 511 S CB 1.424 64.616 63.200 -0.014 0.000 1.295 511 S HN 0.691 nan 8.310 nan 0.000 0.596 512 D N -0.244 120.088 120.400 -0.113 0.000 3.508 512 D HA -0.158 4.416 4.640 -0.110 0.000 0.232 512 D C -0.833 175.221 176.300 -0.410 0.000 1.131 512 D CA 0.382 54.274 54.000 -0.181 0.000 1.040 512 D CB -1.392 39.316 40.800 -0.154 0.000 0.879 512 D HN 0.515 nan 8.370 nan 0.000 0.407 513 F N 0.049 119.869 119.950 -0.216 0.000 2.660 513 F HA 0.327 4.786 4.527 -0.112 0.000 0.297 513 F C 2.257 177.901 175.800 -0.260 0.000 1.132 513 F CA 0.156 57.967 58.000 -0.314 0.000 1.372 513 F CB 0.595 39.453 39.000 -0.237 0.000 1.003 513 F HN 0.357 nan 8.300 nan 0.000 0.524 514 G N -0.035 108.689 108.800 -0.128 0.000 2.443 514 G HA2 -0.158 3.736 3.960 -0.110 0.000 0.219 514 G HA3 -0.158 3.736 3.960 -0.110 0.000 0.219 514 G C 1.442 176.268 174.900 -0.123 0.000 1.131 514 G CA 0.578 45.605 45.100 -0.122 0.000 0.775 514 G HN 0.409 nan 8.290 nan 0.000 0.547 515 L N 0.910 122.034 121.223 -0.166 0.000 2.640 515 L HA 0.239 4.513 4.340 -0.110 0.000 0.230 515 L C 0.723 177.461 176.870 -0.220 0.000 1.123 515 L CA -0.328 54.412 54.840 -0.167 0.000 0.900 515 L CB 0.421 42.400 42.059 -0.133 0.000 1.146 515 L HN 0.001 nan 8.230 nan 0.000 0.484 516 S N 0.543 116.132 115.700 -0.184 0.000 2.585 516 S HA 0.331 4.735 4.470 -0.110 0.000 0.273 516 S C -0.031 174.511 174.600 -0.097 0.000 1.339 516 S CA -0.291 57.849 58.200 -0.101 0.000 1.028 516 S CB 0.853 64.098 63.200 0.074 0.000 0.906 516 S HN 0.036 nan 8.310 nan 0.000 0.528 517 K N 1.065 121.422 120.400 -0.073 0.000 2.468 517 K HA 0.536 4.790 4.320 -0.110 0.000 0.252 517 K C -0.801 175.763 176.600 -0.061 0.000 0.932 517 K CA -0.654 55.533 56.287 -0.167 0.000 0.794 517 K CB 2.021 34.202 32.500 -0.531 0.000 1.241 517 K HN 0.636 nan 8.250 nan 0.000 0.428 518 A N 3.908 126.621 122.820 -0.178 0.000 2.409 518 A HA 0.368 4.622 4.320 -0.110 0.000 0.267 518 A C 0.139 177.523 177.584 -0.333 0.000 1.127 518 A CA -0.394 51.282 52.037 -0.601 0.000 0.795 518 A CB -0.154 18.507 19.000 -0.564 0.000 1.061 518 A HN 0.654 nan 8.150 nan 0.000 0.502 519 L N 3.055 124.079 121.223 -0.332 0.000 2.426 519 L HA 0.208 4.481 4.340 -0.110 0.000 0.271 519 L C 1.071 177.844 176.870 -0.160 0.000 1.169 519 L CA -0.250 54.493 54.840 -0.161 0.000 0.836 519 L CB 0.459 42.450 42.059 -0.114 0.000 1.112 519 L HN 0.770 nan 8.230 nan 0.000 0.465 520 R N 1.510 121.943 120.500 -0.111 0.000 2.698 520 R HA 0.014 4.288 4.340 -0.110 0.000 0.266 520 R C 1.118 177.354 176.300 -0.107 0.000 1.026 520 R CA 0.303 56.341 56.100 -0.104 0.000 1.102 520 R CB 0.395 30.635 30.300 -0.101 0.000 0.978 520 R HN 0.834 nan 8.270 nan 0.000 0.436 521 A N 2.122 124.889 122.820 -0.088 0.000 2.070 521 A HA -0.173 4.081 4.320 -0.110 0.000 0.220 521 A C 1.167 178.711 177.584 -0.066 0.000 1.159 521 A CA 1.789 53.782 52.037 -0.074 0.000 0.656 521 A CB -0.254 18.711 19.000 -0.058 0.000 0.800 521 A HN 0.863 nan 8.150 nan 0.000 0.453 522 D N -1.309 119.046 120.400 -0.074 0.000 2.379 522 D HA 0.081 4.655 4.640 -0.110 0.000 0.208 522 D C -0.001 176.243 176.300 -0.093 0.000 1.065 522 D CA 0.139 54.098 54.000 -0.068 0.000 0.848 522 D CB 0.081 40.846 40.800 -0.058 0.000 0.949 522 D HN 0.248 nan 8.370 nan 0.000 0.509 523 E N 0.760 120.878 120.200 -0.137 0.000 2.266 523 E HA 0.178 4.462 4.350 -0.110 0.000 0.268 523 E C 0.131 176.636 176.600 -0.160 0.000 0.879 523 E CA -0.432 55.835 56.400 -0.221 0.000 0.762 523 E CB 1.690 31.124 29.700 -0.444 0.000 1.199 523 E HN 0.112 nan 8.360 nan 0.000 0.422 524 N N 1.346 119.996 118.700 -0.084 0.000 2.268 524 N HA -0.029 4.645 4.740 -0.110 0.000 0.204 524 N C -0.290 175.301 175.510 0.135 0.000 1.124 524 N CA -0.024 53.045 53.050 0.030 0.000 0.838 524 N CB -0.107 38.425 38.487 0.076 0.000 0.994 524 N HN 0.412 nan 8.380 nan 0.000 0.489 525 Y N -2.576 117.755 120.300 0.051 0.000 2.588 525 Y HA 0.589 5.073 4.550 -0.111 0.000 0.343 525 Y C -1.549 174.445 175.900 0.156 0.000 1.065 525 Y CA -2.087 56.071 58.100 0.096 0.000 1.038 525 Y CB 0.585 39.074 38.460 0.049 0.000 1.297 525 Y HN -0.069 nan 8.280 nan 0.000 0.467 526 Y N 2.433 122.896 120.300 0.273 0.000 2.342 526 Y HA 0.595 5.080 4.550 -0.109 0.000 0.334 526 Y C -0.805 175.351 175.900 0.427 0.000 1.067 526 Y CA -1.051 57.179 58.100 0.217 0.000 1.128 526 Y CB 1.493 40.036 38.460 0.138 0.000 1.200 526 Y HN 0.740 nan 8.280 nan 0.000 0.464 527 K N 5.279 125.415 120.400 -0.441 0.000 2.334 527 K HA 0.650 4.903 4.320 -0.110 0.000 0.265 527 K C -0.673 175.621 176.600 -0.509 0.000 1.039 527 K CA -0.276 55.896 56.287 -0.191 0.000 0.920 527 K CB 0.518 33.037 32.500 0.032 0.000 1.160 527 K HN 0.776 nan 8.250 nan 0.000 0.451 534 W N 4.041 125.395 121.300 0.090 0.000 2.478 534 W HA 0.314 4.906 4.660 -0.114 0.000 0.318 534 W C -1.952 174.537 176.519 -0.050 0.000 1.062 534 W CA -2.411 54.991 57.345 0.095 0.000 1.210 534 W CB 0.762 30.396 29.460 0.291 0.000 1.325 534 W HN 0.297 nan 8.180 nan 0.000 0.496 535 P HA 0.006 nan 4.420 nan 0.000 0.235 535 P C 0.974 178.161 177.300 -0.188 0.000 1.765 535 P CA 0.167 63.219 63.100 -0.081 0.000 1.034 535 P CB -0.129 31.454 31.700 -0.196 0.000 1.984 536 V N 2.076 121.976 119.914 -0.023 0.000 2.317 536 V HA -0.294 3.760 4.120 -0.110 0.000 0.251 536 V C 2.389 178.476 176.094 -0.012 0.000 1.065 536 V CA 1.992 64.302 62.300 0.017 0.000 1.049 536 V CB -0.906 30.966 31.823 0.083 0.000 0.651 536 V HN 0.376 nan 8.190 nan 0.000 0.450 537 K N -1.452 118.948 120.400 -0.000 0.000 2.360 537 K HA -0.147 4.107 4.320 -0.110 0.000 0.201 537 K C 1.610 178.090 176.600 -0.200 0.000 1.046 537 K CA 1.180 57.329 56.287 -0.230 0.000 0.945 537 K CB -0.093 32.166 32.500 -0.402 0.000 0.750 537 K HN 0.591 nan 8.250 nan 0.000 0.464 538 W N -0.261 121.088 121.300 0.082 0.000 3.127 538 W HA 0.149 4.746 4.660 -0.105 0.000 0.344 538 W C -0.140 176.642 176.519 0.438 0.000 1.151 538 W CA -0.337 57.161 57.345 0.255 0.000 1.765 538 W CB 0.312 29.873 29.460 0.167 0.000 1.085 538 W HN -0.037 nan 8.180 nan 0.000 0.596 539 Y N 0.665 121.102 120.300 0.227 0.000 2.342 539 Y HA 0.479 4.964 4.550 -0.110 0.000 0.334 539 Y C 0.774 176.335 175.900 -0.565 0.000 1.067 539 Y CA -1.133 56.934 58.100 -0.055 0.000 1.128 539 Y CB 1.315 39.722 38.460 -0.088 0.000 1.200 539 Y HN -0.332 nan 8.280 nan 0.000 0.464 540 A N 4.910 127.339 122.820 -0.652 0.000 2.386 540 A HA 0.196 4.449 4.320 -0.110 0.000 0.248 540 A C -1.849 175.154 177.584 -0.969 0.000 1.082 540 A CA -1.318 49.936 52.037 -1.304 0.000 0.789 540 A CB 0.089 18.665 19.000 -0.706 0.000 1.025 540 A HN 0.574 nan 8.150 nan 0.000 0.490 541 P HA -0.243 nan 4.420 nan 0.000 0.215 541 P C 1.398 178.364 177.300 -0.556 0.000 1.157 541 P CA 1.807 64.442 63.100 -0.774 0.000 0.874 541 P CB 0.046 31.067 31.700 -1.133 0.000 0.790 542 E N -0.407 119.486 120.200 -0.511 0.000 2.160 542 E HA -0.191 4.093 4.350 -0.110 0.000 0.195 542 E C 1.717 178.068 176.600 -0.415 0.000 0.991 542 E CA 1.563 57.789 56.400 -0.290 0.000 0.810 542 E CB -1.572 27.964 29.700 -0.274 0.000 0.742 542 E HN 0.259 nan 8.360 nan 0.000 0.466 543 C N 1.294 120.204 119.300 -0.650 0.000 2.446 543 C HA -0.007 4.387 4.460 -0.110 0.000 0.277 543 C C 2.760 177.446 174.990 -0.506 0.000 1.275 543 C CA 0.170 58.611 59.018 -0.962 0.000 1.727 543 C CB -0.744 26.125 27.740 -1.452 0.000 2.010 543 C HN 0.377 nan 8.230 nan 0.000 0.486 544 I N 2.114 122.478 120.570 -0.344 0.000 2.353 544 I HA -0.090 4.014 4.170 -0.110 0.000 0.248 544 I C 1.908 177.819 176.117 -0.345 0.000 1.119 544 I CA 1.598 62.822 61.300 -0.126 0.000 1.417 544 I CB -1.270 36.659 38.000 -0.118 0.000 1.078 544 I HN 0.422 nan 8.210 nan 0.000 0.421 545 N N -0.229 118.160 118.700 -0.519 0.000 2.387 545 N HA -0.045 4.629 4.740 -0.110 0.000 0.176 545 N C 1.214 176.070 175.510 -1.089 0.000 1.022 545 N CA 0.943 53.527 53.050 -0.777 0.000 0.883 545 N CB 0.066 38.045 38.487 -0.847 0.000 1.019 545 N HN 0.396 nan 8.380 nan 0.000 0.435 546 Y N -1.465 118.495 120.300 -0.566 0.000 2.563 546 Y HA 0.203 4.687 4.550 -0.110 0.000 0.250 546 Y C -0.442 175.253 175.900 -0.341 0.000 1.126 546 Y CA -0.648 57.177 58.100 -0.459 0.000 1.231 546 Y CB 0.078 38.345 38.460 -0.321 0.000 1.288 546 Y HN -0.157 nan 8.280 nan 0.000 0.537 547 Y N -0.426 119.889 120.300 0.024 0.000 3.589 547 Y HA -0.305 4.179 4.550 -0.110 0.000 0.218 547 Y C -0.226 175.671 175.900 -0.005 0.000 1.234 547 Y CA -0.275 57.907 58.100 0.137 0.000 1.576 547 Y CB -2.452 36.214 38.460 0.344 0.000 1.487 547 Y HN 0.126 nan 8.280 nan 0.000 0.616 548 K N 0.400 120.649 120.400 -0.250 0.000 2.307 548 K HA 0.629 4.883 4.320 -0.110 0.000 0.263 548 K C -0.827 175.522 176.600 -0.419 0.000 0.973 548 K CA -0.626 55.541 56.287 -0.200 0.000 0.846 548 K CB 0.987 33.263 32.500 -0.373 0.000 1.100 548 K HN 0.026 nan 8.250 nan 0.000 0.438 549 F N 1.697 121.690 119.950 0.072 0.000 2.403 549 F HA 0.260 4.722 4.527 -0.108 0.000 0.355 549 F C 0.599 176.485 175.800 0.142 0.000 1.119 549 F CA -0.591 57.431 58.000 0.036 0.000 1.007 549 F CB 1.666 40.693 39.000 0.046 0.000 1.194 549 F HN 0.468 nan 8.300 nan 0.000 0.443 550 S N 0.579 116.408 115.700 0.214 0.000 2.806 550 S HA 0.451 4.855 4.470 -0.110 0.000 0.315 550 S C 0.726 175.446 174.600 0.200 0.000 1.127 550 S CA -0.586 57.739 58.200 0.208 0.000 0.918 550 S CB 1.506 64.799 63.200 0.154 0.000 1.240 550 S HN 0.335 nan 8.310 nan 0.000 0.552 551 S N 0.923 116.737 115.700 0.191 0.000 2.382 551 S HA -0.061 4.343 4.470 -0.110 0.000 0.228 551 S C 1.808 176.506 174.600 0.162 0.000 1.027 551 S CA 0.940 59.281 58.200 0.235 0.000 0.991 551 S CB -0.407 62.932 63.200 0.232 0.000 0.823 551 S HN 0.578 nan 8.310 nan 0.000 0.469 552 K N 1.745 122.194 120.400 0.082 0.000 2.103 552 K HA -0.058 4.196 4.320 -0.110 0.000 0.207 552 K C 2.420 179.073 176.600 0.088 0.000 1.048 552 K CA 1.557 57.860 56.287 0.027 0.000 0.930 552 K CB -0.899 31.612 32.500 0.019 0.000 0.716 552 K HN 0.577 nan 8.250 nan 0.000 0.444 553 S N 1.082 116.840 115.700 0.097 0.000 2.447 553 S HA -0.109 4.295 4.470 -0.110 0.000 0.233 553 S C 1.497 176.258 174.600 0.267 0.000 1.006 553 S CA 1.014 59.278 58.200 0.107 0.000 0.957 553 S CB -0.066 63.087 63.200 -0.078 0.000 0.773 553 S HN 0.128 nan 8.310 nan 0.000 0.507 554 D N 1.646 122.229 120.400 0.306 0.000 2.144 554 D HA 0.012 4.586 4.640 -0.110 0.000 0.200 554 D C 2.084 178.672 176.300 0.480 0.000 0.978 554 D CA 0.708 54.976 54.000 0.445 0.000 0.833 554 D CB -0.467 40.657 40.800 0.540 0.000 0.961 554 D HN 0.279 nan 8.370 nan 0.000 0.470 555 V N 0.986 120.983 119.914 0.139 0.000 2.282 555 V HA -0.236 3.818 4.120 -0.110 0.000 0.249 555 V C 2.214 178.458 176.094 0.249 0.000 1.057 555 V CA 1.484 63.695 62.300 -0.149 0.000 1.032 555 V CB -0.475 31.093 31.823 -0.425 0.000 0.645 555 V HN 0.413 nan 8.190 nan 0.000 0.447 556 W N 1.162 122.558 121.300 0.160 0.000 2.318 556 W HA -0.234 4.359 4.660 -0.112 0.000 0.313 556 W C 2.598 179.368 176.519 0.418 0.000 1.221 556 W CA 2.350 59.867 57.345 0.287 0.000 1.266 556 W CB -0.624 28.965 29.460 0.214 0.000 1.150 556 W HN 0.379 nan 8.180 nan 0.000 0.496 557 S N 0.678 116.824 115.700 0.744 0.000 2.383 557 S HA -0.250 4.154 4.470 -0.110 0.000 0.229 557 S C 1.571 176.526 174.600 0.592 0.000 1.030 557 S CA 1.558 60.186 58.200 0.712 0.000 1.002 557 S CB -1.201 62.387 63.200 0.647 0.000 0.829 557 S HN 0.299 nan 8.310 nan 0.000 0.467 558 F N 2.830 123.016 119.950 0.394 0.000 2.161 558 F HA -0.056 4.404 4.527 -0.111 0.000 0.300 558 F C 2.250 178.177 175.800 0.212 0.000 1.089 558 F CA 1.086 59.275 58.000 0.315 0.000 1.282 558 F CB -0.983 38.265 39.000 0.413 0.000 1.010 558 F HN 0.214 nan 8.300 nan 0.000 0.485 559 G N -0.225 108.620 108.800 0.076 0.000 2.421 559 G HA2 -0.198 3.696 3.960 -0.110 0.000 0.216 559 G HA3 -0.198 3.696 3.960 -0.110 0.000 0.216 559 G C 1.767 176.791 174.900 0.206 0.000 1.171 559 G CA 1.179 46.139 45.100 -0.233 0.000 0.775 559 G HN 0.324 nan 8.290 nan 0.000 0.543 560 V N 1.049 121.289 119.914 0.544 0.000 2.295 560 V HA -0.168 3.886 4.120 -0.110 0.000 0.246 560 V C 2.699 179.025 176.094 0.387 0.000 1.049 560 V CA 1.706 64.260 62.300 0.423 0.000 1.024 560 V CB -0.648 31.244 31.823 0.114 0.000 0.648 560 V HN 0.397 nan 8.190 nan 0.000 0.447 561 L N -0.850 120.597 121.223 0.373 0.000 2.021 561 L HA -0.283 3.991 4.340 -0.110 0.000 0.215 561 L C 2.542 179.439 176.870 0.045 0.000 1.074 561 L CA 2.050 57.033 54.840 0.239 0.000 0.760 561 L CB -0.222 41.925 42.059 0.146 0.000 0.889 561 L HN 0.285 nan 8.230 nan 0.000 0.433 562 M N -1.742 117.772 119.600 -0.144 0.000 2.080 562 M HA -0.302 4.112 4.480 -0.110 0.000 0.260 562 M C 2.153 178.573 176.300 0.201 0.000 1.068 562 M CA 2.404 57.650 55.300 -0.089 0.000 1.109 562 M CB -0.931 31.536 32.600 -0.221 0.000 1.342 562 M HN 0.534 nan 8.290 nan 0.000 0.405 563 W N 1.879 123.242 121.300 0.104 0.000 2.317 563 W HA -0.233 4.360 4.660 -0.112 0.000 0.318 563 W C 2.106 178.701 176.519 0.128 0.000 1.227 563 W CA 1.993 59.448 57.345 0.183 0.000 1.269 563 W CB -0.244 29.377 29.460 0.268 0.000 1.155 563 W HN 0.248 nan 8.180 nan 0.000 0.484 564 E N -0.237 120.230 120.200 0.446 0.000 2.097 564 E HA -0.277 4.007 4.350 -0.110 0.000 0.196 564 E C 2.260 178.832 176.600 -0.047 0.000 1.000 564 E CA 1.499 58.051 56.400 0.254 0.000 0.804 564 E CB -0.581 29.329 29.700 0.349 0.000 0.740 564 E HN 0.389 nan 8.360 nan 0.000 0.454 565 A N 0.409 123.158 122.820 -0.118 0.000 1.929 565 A HA -0.099 4.155 4.320 -0.110 0.000 0.216 565 A C 1.709 178.920 177.584 -0.621 0.000 1.176 565 A CA 0.875 52.695 52.037 -0.362 0.000 0.628 565 A CB -0.486 18.255 19.000 -0.432 0.000 0.816 565 A HN 0.168 nan 8.150 nan 0.000 0.444 566 F N 0.407 120.154 119.950 -0.337 0.000 2.748 566 F HA 0.058 4.520 4.527 -0.109 0.000 0.299 566 F C 1.818 177.382 175.800 -0.393 0.000 1.154 566 F CA 0.947 58.722 58.000 -0.375 0.000 1.446 566 F CB 0.195 39.041 39.000 -0.257 0.000 1.112 566 F HN 0.071 nan 8.300 nan 0.000 0.584 567 S N -1.665 113.814 115.700 -0.368 0.000 2.572 567 S HA 0.079 4.483 4.470 -0.110 0.000 0.228 567 S C -0.366 174.205 174.600 -0.048 0.000 0.963 567 S CA -0.330 57.644 58.200 -0.376 0.000 0.939 567 S CB -0.707 61.905 63.200 -0.980 0.000 0.804 567 S HN 0.407 nan 8.310 nan 0.000 0.480 568 Y N 0.972 121.168 120.300 -0.174 0.000 3.168 568 Y HA -0.255 4.228 4.550 -0.111 0.000 0.207 568 Y C 1.233 177.092 175.900 -0.069 0.000 1.280 568 Y CA 0.589 58.620 58.100 -0.114 0.000 1.235 568 Y CB -2.017 36.377 38.460 -0.110 0.000 1.370 568 Y HN 0.464 nan 8.280 nan 0.000 0.537 569 G N -0.783 108.026 108.800 0.015 0.000 2.136 569 G HA2 -0.271 3.623 3.960 -0.110 0.000 0.242 569 G HA3 -0.271 3.623 3.960 -0.110 0.000 0.242 569 G C 0.020 174.994 174.900 0.124 0.000 0.989 569 G CA 0.011 45.156 45.100 0.075 0.000 0.682 569 G HN 0.389 nan 8.290 nan 0.000 0.522 570 Q N 0.414 120.285 119.800 0.118 0.000 2.314 570 Q HA 0.294 4.568 4.340 -0.110 0.000 0.258 570 Q C 0.709 176.920 176.000 0.351 0.000 0.954 570 Q CA 0.085 56.006 55.803 0.195 0.000 0.890 570 Q CB 0.878 29.714 28.738 0.163 0.000 1.210 570 Q HN 0.506 nan 8.270 nan 0.000 0.410 571 K N 3.494 124.067 120.400 0.289 0.000 2.489 571 K HA 0.059 4.313 4.320 -0.110 0.000 0.278 571 K C -2.038 174.684 176.600 0.203 0.000 1.000 571 K CA -0.757 55.694 56.287 0.273 0.000 1.012 571 K CB -0.189 32.432 32.500 0.201 0.000 0.903 571 K HN 0.357 nan 8.250 nan 0.000 0.485 572 P HA -0.003 nan 4.420 nan 0.000 0.276 572 P C -0.904 176.135 177.300 -0.434 0.000 1.252 572 P CA -0.306 62.419 63.100 -0.625 0.000 0.802 572 P CB 0.213 31.419 31.700 -0.824 0.000 1.035 573 Y N -2.687 117.283 120.300 -0.550 0.000 3.001 573 Y HA -0.257 4.226 4.550 -0.111 0.000 0.207 573 Y C 1.174 176.965 175.900 -0.181 0.000 1.231 573 Y CA 0.342 58.235 58.100 -0.345 0.000 1.024 573 Y CB -2.026 36.237 38.460 -0.328 0.000 1.267 573 Y HN 0.372 nan 8.280 nan 0.000 0.501 574 R N 1.359 121.835 120.500 -0.039 0.000 2.537 574 R HA 0.249 4.523 4.340 -0.110 0.000 0.281 574 R C 1.453 177.772 176.300 0.032 0.000 0.988 574 R CA 1.326 57.443 56.100 0.028 0.000 1.077 574 R CB -0.095 30.241 30.300 0.059 0.000 0.932 574 R HN 0.894 nan 8.270 nan 0.000 0.409 575 G N 3.356 112.179 108.800 0.038 0.000 2.179 575 G HA2 -0.303 3.591 3.960 -0.110 0.000 0.260 575 G HA3 -0.303 3.591 3.960 -0.110 0.000 0.260 575 G C 0.009 174.922 174.900 0.022 0.000 0.977 575 G CA 0.491 45.609 45.100 0.031 0.000 0.641 575 G HN 0.534 nan 8.290 nan 0.000 0.533 576 M N 0.790 120.403 119.600 0.021 0.000 2.404 576 M HA 0.446 4.860 4.480 -0.110 0.000 0.338 576 M C 0.601 176.896 176.300 -0.008 0.000 1.150 576 M CA -0.804 54.498 55.300 0.002 0.000 1.016 576 M CB 1.702 34.301 32.600 -0.002 0.000 1.672 576 M HN 0.280 nan 8.290 nan 0.000 0.448 577 K N 0.859 121.249 120.400 -0.017 0.000 2.098 577 K HA 0.481 4.735 4.320 -0.110 0.000 0.257 577 K C 0.979 177.551 176.600 -0.047 0.000 0.999 577 K CA -0.504 55.773 56.287 -0.016 0.000 0.924 577 K CB 0.539 33.035 32.500 -0.007 0.000 1.028 577 K HN 0.794 nan 8.250 nan 0.000 0.466 578 G N 0.941 109.721 108.800 -0.033 0.000 2.505 578 G HA2 -0.380 3.514 3.960 -0.110 0.000 0.220 578 G HA3 -0.380 3.514 3.960 -0.110 0.000 0.220 578 G C 1.567 176.423 174.900 -0.073 0.000 1.145 578 G CA 1.421 46.489 45.100 -0.052 0.000 0.761 578 G HN 0.781 nan 8.290 nan 0.000 0.571 579 S N 0.299 115.972 115.700 -0.046 0.000 2.406 579 S HA -0.009 4.395 4.470 -0.110 0.000 0.228 579 S C 1.968 176.528 174.600 -0.067 0.000 1.020 579 S CA 1.490 59.661 58.200 -0.048 0.000 0.965 579 S CB -0.255 62.929 63.200 -0.028 0.000 0.798 579 S HN 0.587 nan 8.310 nan 0.000 0.488 580 E N 0.971 121.131 120.200 -0.068 0.000 2.106 580 E HA -0.064 4.220 4.350 -0.110 0.000 0.192 580 E C 2.113 178.643 176.600 -0.117 0.000 0.984 580 E CA 1.227 57.584 56.400 -0.071 0.000 0.806 580 E CB -0.370 29.299 29.700 -0.051 0.000 0.750 580 E HN 0.408 nan 8.360 nan 0.000 0.458 581 V N 1.098 120.895 119.914 -0.195 0.000 2.295 581 V HA -0.275 3.779 4.120 -0.110 0.000 0.246 581 V C 2.317 178.244 176.094 -0.277 0.000 1.049 581 V CA 2.182 64.260 62.300 -0.370 0.000 1.024 581 V CB -0.806 30.633 31.823 -0.641 0.000 0.648 581 V HN 0.329 nan 8.190 nan 0.000 0.447 582 T N 0.467 114.904 114.554 -0.194 0.000 2.684 582 T HA -0.206 4.078 4.350 -0.110 0.000 0.267 582 T C 2.070 176.722 174.700 -0.080 0.000 1.036 582 T CA 1.803 63.825 62.100 -0.131 0.000 1.148 582 T CB -0.493 68.316 68.868 -0.098 0.000 0.863 582 T HN 0.584 nan 8.240 nan 0.000 0.436 583 A N 1.368 124.145 122.820 -0.072 0.000 1.908 583 A HA -0.077 4.177 4.320 -0.110 0.000 0.218 583 A C 2.312 179.874 177.584 -0.037 0.000 1.181 583 A CA 1.849 53.858 52.037 -0.047 0.000 0.627 583 A CB -0.732 18.242 19.000 -0.043 0.000 0.818 583 A HN 0.531 nan 8.150 nan 0.000 0.445 584 M N -0.585 118.983 119.600 -0.052 0.000 2.086 584 M HA -0.120 4.294 4.480 -0.110 0.000 0.261 584 M C 1.933 178.233 176.300 0.001 0.000 1.067 584 M CA 1.745 57.027 55.300 -0.030 0.000 1.116 584 M CB -0.275 32.300 32.600 -0.041 0.000 1.348 584 M HN 0.427 nan 8.290 nan 0.000 0.407 585 L N -0.234 120.992 121.223 0.005 0.000 2.056 585 L HA -0.194 4.080 4.340 -0.110 0.000 0.207 585 L C 2.394 179.354 176.870 0.150 0.000 1.078 585 L CA 1.518 56.421 54.840 0.105 0.000 0.749 585 L CB -0.825 41.308 42.059 0.124 0.000 0.901 585 L HN 0.397 nan 8.230 nan 0.000 0.433 586 E N 0.759 121.021 120.200 0.103 0.000 2.130 586 E HA -0.248 4.036 4.350 -0.110 0.000 0.196 586 E C 1.636 178.214 176.600 -0.037 0.000 0.998 586 E CA 1.292 57.723 56.400 0.052 0.000 0.806 586 E CB 0.141 29.852 29.700 0.018 0.000 0.738 586 E HN 0.342 nan 8.360 nan 0.000 0.459 587 K N -1.025 119.368 120.400 -0.012 0.000 2.522 587 K HA 0.066 4.320 4.320 -0.110 0.000 0.194 587 K C 0.847 177.441 176.600 -0.010 0.000 1.026 587 K CA 0.442 56.716 56.287 -0.022 0.000 1.119 587 K CB 0.462 32.953 32.500 -0.013 0.000 0.856 587 K HN 0.326 nan 8.250 nan 0.000 0.513 588 G N 1.886 110.691 108.800 0.009 0.000 2.162 588 G HA2 -0.288 3.606 3.960 -0.110 0.000 0.260 588 G HA3 -0.288 3.606 3.960 -0.110 0.000 0.260 588 G C -0.352 174.582 174.900 0.057 0.000 0.976 588 G CA 0.060 45.181 45.100 0.036 0.000 0.655 588 G HN 0.430 nan 8.290 nan 0.000 0.533 589 E N 0.422 120.652 120.200 0.050 0.000 2.283 589 E HA 0.616 4.900 4.350 -0.110 0.000 0.278 589 E C 0.415 177.037 176.600 0.038 0.000 1.027 589 E CA -0.528 55.898 56.400 0.043 0.000 0.843 589 E CB 0.817 30.534 29.700 0.027 0.000 1.062 589 E HN 0.152 nan 8.360 nan 0.000 0.401 590 R N 1.858 122.375 120.500 0.029 0.000 2.837 590 R HA 0.420 4.694 4.340 -0.110 0.000 0.271 590 R C -0.100 176.161 176.300 -0.065 0.000 0.993 590 R CA -1.032 55.036 56.100 -0.054 0.000 0.931 590 R CB 1.040 31.382 30.300 0.069 0.000 1.206 590 R HN 0.546 nan 8.270 nan 0.000 0.474 591 M N 0.886 120.305 119.600 -0.302 0.000 2.249 591 M HA 0.118 4.532 4.480 -0.110 0.000 0.340 591 M C 1.204 177.618 176.300 0.191 0.000 1.166 591 M CA 0.507 55.645 55.300 -0.270 0.000 1.115 591 M CB 0.415 32.480 32.600 -0.892 0.000 1.606 591 M HN 0.686 nan 8.290 nan 0.000 0.448 592 G N 1.075 109.980 108.800 0.175 0.000 2.634 592 G HA2 0.141 4.035 3.960 -0.110 0.000 0.255 592 G HA3 0.141 4.035 3.960 -0.110 0.000 0.255 592 G C -0.697 174.206 174.900 0.005 0.000 1.205 592 G CA -0.685 44.491 45.100 0.127 0.000 0.884 592 G HN 0.884 nan 8.290 nan 0.000 0.549 593 C N 2.020 120.937 119.300 -0.637 0.000 2.651 593 C HA 0.346 4.740 4.460 -0.110 0.000 0.410 593 C C -1.516 173.294 174.990 -0.301 0.000 1.372 593 C CA -1.581 56.903 59.018 -0.890 0.000 1.707 593 C CB -0.633 26.494 27.740 -1.022 0.000 2.501 593 C HN 0.526 nan 8.230 nan 0.000 0.598 594 P HA 0.227 nan 4.420 nan 0.000 0.269 594 P C -0.595 176.620 177.300 -0.141 0.000 1.209 594 P CA 0.186 63.152 63.100 -0.224 0.000 0.776 594 P CB 0.417 31.887 31.700 -0.383 0.000 0.876 595 A N 2.589 125.358 122.820 -0.084 0.000 2.561 595 A HA 0.366 4.620 4.320 -0.110 0.000 0.251 595 A C 1.552 179.136 177.584 0.000 0.000 1.062 595 A CA 0.788 52.799 52.037 -0.042 0.000 0.761 595 A CB -1.585 17.397 19.000 -0.029 0.000 0.986 595 A HN 0.931 nan 8.150 nan 0.000 0.510 596 G N 0.818 109.613 108.800 -0.007 0.000 2.179 596 G HA2 -0.255 3.639 3.960 -0.110 0.000 0.260 596 G HA3 -0.255 3.639 3.960 -0.110 0.000 0.260 596 G C 0.612 175.533 174.900 0.034 0.000 0.977 596 G CA 0.348 45.469 45.100 0.035 0.000 0.641 596 G HN 1.750 nan 8.290 nan 0.000 0.533 597 C N 2.686 121.956 119.300 -0.051 0.000 2.576 597 C HA 0.592 4.986 4.460 -0.110 0.000 0.401 597 C C -1.135 173.740 174.990 -0.193 0.000 1.314 597 C CA -1.712 57.188 59.018 -0.198 0.000 1.855 597 C CB -0.058 27.485 27.740 -0.327 0.000 2.537 597 C HN 0.398 nan 8.230 nan 0.000 0.578 598 P HA 0.158 nan 4.420 nan 0.000 0.268 598 P C 0.530 177.731 177.300 -0.166 0.000 1.204 598 P CA 0.072 63.112 63.100 -0.100 0.000 0.768 598 P CB 0.438 32.149 31.700 0.018 0.000 0.842 599 R N 3.117 123.561 120.500 -0.093 0.000 2.105 599 R HA -0.197 4.077 4.340 -0.110 0.000 0.239 599 R C 1.347 177.567 176.300 -0.133 0.000 1.135 599 R CA 1.881 57.945 56.100 -0.059 0.000 0.967 599 R CB -0.929 29.357 30.300 -0.023 0.000 0.861 599 R HN 0.450 nan 8.270 nan 0.000 0.442 600 E N -0.803 119.242 120.200 -0.257 0.000 2.153 600 E HA -0.141 4.143 4.350 -0.110 0.000 0.194 600 E C 1.721 178.032 176.600 -0.481 0.000 0.988 600 E CA 1.397 57.540 56.400 -0.429 0.000 0.811 600 E CB -0.106 29.128 29.700 -0.776 0.000 0.746 600 E HN 0.258 nan 8.360 nan 0.000 0.466 601 M N -1.046 118.263 119.600 -0.486 0.000 2.334 601 M HA -0.013 4.401 4.480 -0.110 0.000 0.266 601 M C 1.889 177.983 176.300 -0.344 0.000 1.082 601 M CA 0.938 55.972 55.300 -0.443 0.000 1.141 601 M CB -0.516 31.709 32.600 -0.626 0.000 1.380 601 M HN 0.178 nan 8.290 nan 0.000 0.440 602 Y N 2.116 122.180 120.300 -0.393 0.000 2.242 602 Y HA -0.190 4.294 4.550 -0.111 0.000 0.291 602 Y C 1.748 177.489 175.900 -0.264 0.000 1.137 602 Y CA 1.469 59.394 58.100 -0.292 0.000 1.181 602 Y CB -0.307 38.037 38.460 -0.194 0.000 0.989 602 Y HN 0.239 nan 8.280 nan 0.000 0.527 603 D N 0.091 120.298 120.400 -0.322 0.000 2.123 603 D HA -0.191 4.383 4.640 -0.110 0.000 0.196 603 D C 2.154 178.226 176.300 -0.380 0.000 0.992 603 D CA 1.357 55.152 54.000 -0.342 0.000 0.833 603 D CB -0.506 40.166 40.800 -0.214 0.000 0.954 603 D HN 0.376 nan 8.370 nan 0.000 0.455 604 L N 0.314 121.327 121.223 -0.350 0.000 2.093 604 L HA -0.038 4.236 4.340 -0.110 0.000 0.208 604 L C 2.199 178.791 176.870 -0.463 0.000 1.085 604 L CA 1.297 55.950 54.840 -0.311 0.000 0.755 604 L CB -0.492 41.443 42.059 -0.206 0.000 0.904 604 L HN -0.015 nan 8.230 nan 0.000 0.435 605 M N -0.763 118.452 119.600 -0.641 0.000 2.082 605 M HA -0.255 4.159 4.480 -0.110 0.000 0.258 605 M C 2.014 177.420 176.300 -1.491 0.000 1.069 605 M CA 1.886 56.497 55.300 -1.148 0.000 1.102 605 M CB -0.670 31.238 32.600 -1.153 0.000 1.336 605 M HN 0.340 nan 8.290 nan 0.000 0.404 606 N N 0.594 118.706 118.700 -0.980 0.000 2.142 606 N HA -0.125 4.549 4.740 -0.110 0.000 0.186 606 N C 1.692 176.989 175.510 -0.356 0.000 1.023 606 N CA 1.150 53.877 53.050 -0.539 0.000 0.852 606 N CB -0.317 37.912 38.487 -0.430 0.000 0.998 606 N HN 0.203 nan 8.380 nan 0.000 0.424 607 L N 1.211 122.223 121.223 -0.353 0.000 2.083 607 L HA -0.113 4.161 4.340 -0.110 0.000 0.209 607 L C 2.286 179.025 176.870 -0.218 0.000 1.083 607 L CA 1.458 56.165 54.840 -0.220 0.000 0.752 607 L CB -0.717 41.229 42.059 -0.188 0.000 0.899 607 L HN 0.144 nan 8.230 nan 0.000 0.433 608 C N -1.270 117.811 119.300 -0.365 0.000 2.422 608 C HA -0.145 4.249 4.460 -0.110 0.000 0.279 608 C C 1.608 176.416 174.990 -0.304 0.000 1.305 608 C CA 0.023 58.844 59.018 -0.328 0.000 1.757 608 C CB -1.383 26.093 27.740 -0.441 0.000 1.962 608 C HN 0.696 nan 8.230 nan 0.000 0.499 609 W N 1.395 122.395 121.300 -0.499 0.000 3.387 609 W HA 0.243 4.836 4.660 -0.111 0.000 0.403 609 W C 0.410 176.748 176.519 -0.303 0.000 1.073 609 W CA -0.503 56.270 57.345 -0.954 0.000 1.866 609 W CB -1.738 27.168 29.460 -0.923 0.000 0.981 609 W HN 0.173 nan 8.180 nan 0.000 0.802 610 T N 1.112 115.763 114.554 0.161 0.000 2.799 610 T HA -0.093 4.191 4.350 -0.110 0.000 0.296 610 T C 0.988 175.966 174.700 0.464 0.000 0.947 610 T CA 0.030 62.285 62.100 0.258 0.000 1.141 610 T CB 1.079 70.031 68.868 0.139 0.000 0.891 610 T HN 0.143 nan 8.240 nan 0.000 0.533 611 Y N 2.974 123.472 120.300 0.329 0.000 2.097 611 Y HA -0.141 4.343 4.550 -0.110 0.000 0.282 611 Y C 1.408 177.392 175.900 0.139 0.000 1.152 611 Y CA 1.406 59.669 58.100 0.271 0.000 1.136 611 Y CB 0.166 38.720 38.460 0.156 0.000 0.975 611 Y HN 0.510 nan 8.280 nan 0.000 0.498 612 D N -0.189 120.389 120.400 0.296 0.000 2.338 612 D HA 0.066 4.640 4.640 -0.110 0.000 0.255 612 D C 1.237 177.581 176.300 0.073 0.000 1.237 612 D CA 0.200 54.297 54.000 0.161 0.000 0.883 612 D CB 1.262 42.150 40.800 0.146 0.000 1.087 612 D HN 0.125 nan 8.370 nan 0.000 0.485 613 V N 3.680 123.593 119.914 -0.002 0.000 2.313 613 V HA -0.288 3.766 4.120 -0.110 0.000 0.253 613 V C 2.170 178.266 176.094 0.002 0.000 1.070 613 V CA 1.961 64.250 62.300 -0.017 0.000 1.057 613 V CB -0.652 31.124 31.823 -0.078 0.000 0.653 613 V HN 0.537 nan 8.190 nan 0.000 0.450 614 E N 0.467 120.667 120.200 -0.000 0.000 2.208 614 E HA -0.115 4.169 4.350 -0.110 0.000 0.193 614 E C 1.959 178.567 176.600 0.013 0.000 0.988 614 E CA 0.975 57.376 56.400 0.002 0.000 0.828 614 E CB -0.190 29.507 29.700 -0.005 0.000 0.763 614 E HN 0.627 nan 8.360 nan 0.000 0.478 615 N N 0.045 118.762 118.700 0.029 0.000 2.392 615 N HA -0.025 4.649 4.740 -0.110 0.000 0.177 615 N C 0.265 175.792 175.510 0.027 0.000 1.066 615 N CA 0.029 53.097 53.050 0.030 0.000 0.895 615 N CB 0.133 38.646 38.487 0.043 0.000 0.988 615 N HN 0.040 nan 8.380 nan 0.000 0.457 616 R N 2.613 123.135 120.500 0.038 0.000 2.537 616 R HA 0.103 4.377 4.340 -0.110 0.000 0.280 616 R C -2.277 174.014 176.300 -0.015 0.000 1.058 616 R CA -1.058 55.058 56.100 0.028 0.000 1.057 616 R CB 0.517 30.859 30.300 0.071 0.000 0.973 616 R HN -0.023 nan 8.270 nan 0.000 0.438 617 P HA 0.068 nan 4.420 nan 0.000 0.272 617 P C -0.370 176.857 177.300 -0.122 0.000 1.223 617 P CA -0.190 62.869 63.100 -0.069 0.000 0.784 617 P CB 0.843 32.497 31.700 -0.078 0.000 0.923 618 G N 0.311 109.051 108.800 -0.100 0.000 2.547 618 G HA2 0.270 4.164 3.960 -0.110 0.000 0.291 618 G HA3 0.270 4.164 3.960 -0.110 0.000 0.291 618 G C 0.385 175.183 174.900 -0.170 0.000 1.211 618 G CA -0.717 44.303 45.100 -0.135 0.000 0.950 618 G HN 0.327 nan 8.290 nan 0.000 0.504 619 F N 0.611 120.549 119.950 -0.021 0.000 2.269 619 F HA -0.072 4.389 4.527 -0.110 0.000 0.301 619 F C 2.953 178.723 175.800 -0.050 0.000 1.082 619 F CA 1.219 59.174 58.000 -0.075 0.000 1.360 619 F CB 0.044 38.982 39.000 -0.103 0.000 1.041 619 F HN 0.430 nan 8.300 nan 0.000 0.512 620 A N 0.409 123.316 122.820 0.144 0.000 1.859 620 A HA -0.241 4.013 4.320 -0.110 0.000 0.217 620 A C 2.426 180.052 177.584 0.070 0.000 1.198 620 A CA 2.216 54.310 52.037 0.096 0.000 0.629 620 A CB -1.396 17.648 19.000 0.073 0.000 0.830 620 A HN 0.328 nan 8.150 nan 0.000 0.446 621 A N -1.001 121.842 122.820 0.038 0.000 1.898 621 A HA 0.052 4.306 4.320 -0.110 0.000 0.216 621 A C 2.265 179.863 177.584 0.023 0.000 1.181 621 A CA 1.735 53.786 52.037 0.022 0.000 0.620 621 A CB -0.946 18.053 19.000 -0.001 0.000 0.819 621 A HN 0.402 nan 8.150 nan 0.000 0.442 622 V N 0.368 120.288 119.914 0.011 0.000 2.261 622 V HA -0.251 3.803 4.120 -0.110 0.000 0.246 622 V C 2.718 178.867 176.094 0.092 0.000 1.047 622 V CA 2.284 64.603 62.300 0.031 0.000 1.015 622 V CB -0.639 31.168 31.823 -0.027 0.000 0.642 622 V HN 0.700 nan 8.190 nan 0.000 0.446 623 E N 0.145 120.409 120.200 0.106 0.000 2.085 623 E HA -0.255 4.028 4.350 -0.110 0.000 0.194 623 E C 2.183 178.871 176.600 0.147 0.000 0.994 623 E CA 1.758 58.244 56.400 0.142 0.000 0.801 623 E CB -0.271 29.485 29.700 0.094 0.000 0.743 623 E HN 0.473 nan 8.360 nan 0.000 0.453 624 L N 1.310 122.591 121.223 0.097 0.000 2.046 624 L HA -0.126 4.148 4.340 -0.110 0.000 0.208 624 L C 2.522 179.416 176.870 0.041 0.000 1.077 624 L CA 1.585 56.467 54.840 0.070 0.000 0.747 624 L CB -0.408 41.689 42.059 0.064 0.000 0.896 624 L HN -0.038 nan 8.230 nan 0.000 0.432 625 R N -0.444 120.081 120.500 0.043 0.000 2.091 625 R HA -0.119 4.155 4.340 -0.110 0.000 0.238 625 R C 2.313 178.640 176.300 0.044 0.000 1.136 625 R CA 1.801 57.920 56.100 0.032 0.000 0.959 625 R CB -0.853 29.454 30.300 0.011 0.000 0.856 625 R HN 0.428 nan 8.270 nan 0.000 0.437 626 L N -0.065 121.193 121.223 0.058 0.000 2.072 626 L HA -0.109 4.165 4.340 -0.110 0.000 0.205 626 L C 2.876 179.611 176.870 -0.226 0.000 1.079 626 L CA 1.018 55.887 54.840 0.048 0.000 0.752 626 L CB -0.342 41.831 42.059 0.190 0.000 0.906 626 L HN 0.151 nan 8.230 nan 0.000 0.436 627 R N 0.229 120.491 120.500 -0.396 0.000 2.080 627 R HA -0.197 4.077 4.340 -0.110 0.000 0.236 627 R C 2.113 178.097 176.300 -0.527 0.000 1.137 627 R CA 2.011 57.679 56.100 -0.720 0.000 0.943 627 R CB -0.196 29.936 30.300 -0.280 0.000 0.846 627 R HN 0.378 nan 8.270 nan 0.000 0.431 628 N N -0.095 118.514 118.700 -0.152 0.000 2.104 628 N HA -0.225 4.449 4.740 -0.110 0.000 0.190 628 N C 1.529 177.059 175.510 0.034 0.000 1.024 628 N CA 1.379 54.432 53.050 0.005 0.000 0.853 628 N CB -0.626 37.902 38.487 0.068 0.000 1.008 628 N HN 0.325 nan 8.380 nan 0.000 0.424 629 Y N 0.193 120.448 120.300 -0.075 0.000 2.263 629 Y HA -0.178 4.306 4.550 -0.111 0.000 0.292 629 Y C 2.342 178.241 175.900 -0.002 0.000 1.130 629 Y CA 1.007 59.094 58.100 -0.023 0.000 1.179 629 Y CB -0.615 37.840 38.460 -0.008 0.000 0.998 629 Y HN 0.073 nan 8.280 nan 0.000 0.532 630 Y N -0.447 119.705 120.300 -0.247 0.000 2.181 630 Y HA -0.309 4.176 4.550 -0.109 0.000 0.288 630 Y C 1.772 177.567 175.900 -0.175 0.000 1.146 630 Y CA 1.875 59.801 58.100 -0.291 0.000 1.164 630 Y CB -0.930 37.294 38.460 -0.393 0.000 0.982 630 Y HN 0.170 nan 8.280 nan 0.000 0.515 631 Y N 0.244 120.426 120.300 -0.196 0.000 2.373 631 Y HA -0.150 4.334 4.550 -0.110 0.000 0.293 631 Y C 2.312 178.090 175.900 -0.205 0.000 1.129 631 Y CA 0.753 58.717 58.100 -0.226 0.000 1.226 631 Y CB -0.867 37.543 38.460 -0.085 0.000 1.000 631 Y HN 0.205 nan 8.280 nan 0.000 0.549 632 D N -0.413 119.945 120.400 -0.071 0.000 2.097 632 D HA -0.129 4.445 4.640 -0.110 0.000 0.197 632 D C 2.307 178.487 176.300 -0.201 0.000 0.984 632 D CA 1.387 55.314 54.000 -0.122 0.000 0.826 632 D CB -0.109 40.596 40.800 -0.159 0.000 0.973 632 D HN 0.184 nan 8.370 nan 0.000 0.460 633 V N 0.863 120.561 119.914 -0.360 0.000 2.453 633 V HA -0.153 3.901 4.120 -0.110 0.000 0.247 633 V C 2.654 178.598 176.094 -0.251 0.000 1.048 633 V CA 0.754 62.870 62.300 -0.308 0.000 1.049 633 V CB -0.281 31.341 31.823 -0.335 0.000 0.672 633 V HN 0.027 nan 8.190 nan 0.000 0.457 634 V N 1.003 120.717 119.914 -0.333 0.000 2.358 634 V HA -0.254 3.800 4.120 -0.110 0.000 0.246 634 V C 2.399 178.396 176.094 -0.161 0.000 1.047 634 V CA 2.431 64.544 62.300 -0.311 0.000 1.035 634 V CB -0.886 30.717 31.823 -0.367 0.000 0.658 634 V HN 0.690 nan 8.190 nan 0.000 0.452 635 N N 0.355 119.020 118.700 -0.058 0.000 2.058 635 N HA -0.193 4.481 4.740 -0.110 0.000 0.191 635 N C 1.834 177.406 175.510 0.103 0.000 1.037 635 N CA 1.637 54.721 53.050 0.057 0.000 0.848 635 N CB -0.207 38.331 38.487 0.085 0.000 1.021 635 N HN 0.352 nan 8.380 nan 0.000 0.422 636 E N -0.177 120.063 120.200 0.067 0.000 2.097 636 E HA -0.128 4.156 4.350 -0.110 0.000 0.196 636 E C 1.950 178.575 176.600 0.042 0.000 1.000 636 E CA 1.240 57.696 56.400 0.093 0.000 0.804 636 E CB -0.924 28.781 29.700 0.009 0.000 0.740 636 E HN 0.583 nan 8.360 nan 0.000 0.454 637 G N 0.946 109.700 108.800 -0.076 0.000 2.442 637 G HA2 -0.270 3.624 3.960 -0.110 0.000 0.219 637 G HA3 -0.270 3.624 3.960 -0.110 0.000 0.219 637 G C 1.414 176.220 174.900 -0.156 0.000 1.141 637 G CA 0.854 45.868 45.100 -0.143 0.000 0.763 637 G HN 0.317 nan 8.290 nan 0.000 0.554 638 H N -0.220 118.794 119.070 -0.094 0.000 2.462 638 H HA 0.071 4.561 4.556 -0.110 0.000 0.292 638 H C 0.975 176.186 175.328 -0.197 0.000 1.049 638 H CA 0.596 56.543 56.048 -0.168 0.000 1.334 638 H CB -0.015 29.593 29.762 -0.256 0.000 1.404 638 H HN 0.350 nan 8.280 nan 0.000 0.544 639 H N 0.000 119.118 119.070 0.081 0.000 2.539 639 H HA 0.000 4.490 4.556 -0.110 0.000 0.296 639 H CA 0.000 56.072 56.048 0.040 0.000 1.023 639 H CB 0.000 29.775 29.762 0.022 0.000 1.292 639 H HN 0.000 nan 8.280 nan 0.000 0.496