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 2bg1_1_A DATA FIRST_RESID 108 DATA SEQUENCE ITYXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXD YLYFTTLAEA QERMYDYLAQ DATA SEQUENCE RDNVSAKELK NEATQKFYRD LAAKEIENGG YKITTTIDQK IHSAMQSAVA DATA SEQUENCE DYGYLLDDGT GRVEVGNVLM DNQTGAILGF VGGRNYQENQ NNHAFDTKRS DATA SEQUENCE PASTTKPLLA YGIAIDQGLM GSETILSNYP TNFANGNPIM YANSKGTGMM DATA SEQUENCE TLGEALNYSW NIPAYWTYRM LRENGVDVKG YMEKMGYEIP EYGIESLPMG DATA SEQUENCE GGIEVTVAQH TNGYQTLANN GVYHQKHVIS KIEAADGRVV YEYQDKPVQV DATA SEQUENCE YSKATATIMQ GLLREVLSSR VTTTFKSNLT SLNPTLANAD WIGKTGTTNQ DATA SEQUENCE DENMWLMLST PRLTLGGWIG HDDNHSLSQQ AGYSNNSNYM AHLVNAIQQA DATA SEQUENCE SPSIWGNERF ALDPSVVKSE VLKSTGQKPG KVSVEGKEVE VTGSTVTSYW DATA SEQUENCE ANKSGAPATS YRFAIGGSDA DYQNAWSSIV GS 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 108 I HA 0.000 nan 4.170 nan 0.000 0.288 108 I C 0.000 176.029 176.117 -0.146 0.000 1.063 108 I CA 0.000 61.222 61.300 -0.130 0.000 1.566 108 I CB 0.000 37.890 38.000 -0.184 0.000 1.214 109 T N 4.077 118.555 114.554 -0.127 0.000 2.759 109 T HA 0.521 4.871 4.350 0.000 0.000 0.181 109 T C -0.768 173.833 174.700 -0.164 0.000 0.682 109 T CA 0.449 62.502 62.100 -0.078 0.000 2.176 109 T CB 0.570 69.444 68.868 0.009 0.000 2.720 109 T HN 0.441 nan 8.240 nan 0.000 0.380 338 Y N 1.938 122.261 120.300 0.038 0.000 2.114 338 Y HA -0.158 4.392 4.550 0.000 0.000 0.282 338 Y C 2.500 178.640 175.900 0.399 0.000 1.165 338 Y CA 1.184 59.511 58.100 0.379 0.000 1.148 338 Y CB -0.458 38.346 38.460 0.572 0.000 0.972 338 Y HN 0.052 nan 8.280 nan 0.000 0.504 339 L N -0.735 120.756 121.223 0.446 0.000 2.013 339 L HA -0.274 4.066 4.340 0.000 0.000 0.212 339 L C 2.276 179.196 176.870 0.084 0.000 1.073 339 L CA 1.892 56.886 54.840 0.258 0.000 0.753 339 L CB -1.241 40.825 42.059 0.011 0.000 0.890 339 L HN 0.346 nan 8.230 nan 0.000 0.432 340 Y N -0.774 119.438 120.300 -0.147 0.000 2.114 340 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 340 Y C 2.174 177.878 175.900 -0.326 0.000 1.143 340 Y CA 2.117 60.019 58.100 -0.331 0.000 1.135 340 Y CB -0.537 37.590 38.460 -0.555 0.000 0.980 340 Y HN 0.212 nan 8.280 nan 0.000 0.499 341 F N -0.255 119.762 119.950 0.111 0.000 2.234 341 F HA -0.158 4.370 4.527 0.000 0.000 0.299 341 F C 2.488 178.240 175.800 -0.080 0.000 1.087 341 F CA 1.767 59.785 58.000 0.031 0.000 1.340 341 F CB -1.168 37.931 39.000 0.164 0.000 1.031 341 F HN -0.021 nan 8.300 nan 0.000 0.500 342 T N -1.154 113.448 114.554 0.081 0.000 2.737 342 T HA -0.139 4.211 4.350 0.000 0.000 0.265 342 T C 2.059 176.585 174.700 -0.289 0.000 1.038 342 T CA 1.961 63.944 62.100 -0.195 0.000 1.144 342 T CB -0.526 68.079 68.868 -0.439 0.000 0.866 342 T HN 0.214 nan 8.240 nan 0.000 0.434 343 T N 2.513 116.917 114.554 -0.250 0.000 2.708 343 T HA -0.031 4.319 4.350 0.000 0.000 0.266 343 T C 1.909 176.443 174.700 -0.276 0.000 1.037 343 T CA 0.855 62.798 62.100 -0.263 0.000 1.146 343 T CB -0.480 68.234 68.868 -0.257 0.000 0.865 343 T HN 0.105 nan 8.240 nan 0.000 0.435 344 L N 1.518 122.527 121.223 -0.357 0.000 2.012 344 L HA 0.025 4.365 4.340 0.000 0.000 0.210 344 L C 2.604 179.359 176.870 -0.193 0.000 1.073 344 L CA 1.973 56.608 54.840 -0.341 0.000 0.748 344 L CB -1.054 40.706 42.059 -0.498 0.000 0.891 344 L HN 0.225 nan 8.230 nan 0.000 0.431 345 A N -0.868 121.868 122.820 -0.140 0.000 1.902 345 A HA -0.281 4.039 4.320 0.000 0.000 0.217 345 A C 2.343 179.849 177.584 -0.130 0.000 1.181 345 A CA 1.882 53.860 52.037 -0.099 0.000 0.623 345 A CB -0.749 18.210 19.000 -0.069 0.000 0.818 345 A HN 0.633 nan 8.150 nan 0.000 0.443 346 E N -0.318 119.782 120.200 -0.167 0.000 2.106 346 E HA -0.051 4.299 4.350 0.000 0.000 0.192 346 E C 2.093 178.591 176.600 -0.169 0.000 0.984 346 E CA 0.918 57.221 56.400 -0.162 0.000 0.806 346 E CB -0.253 29.344 29.700 -0.172 0.000 0.750 346 E HN 0.526 nan 8.360 nan 0.000 0.458 347 A N 0.727 123.444 122.820 -0.170 0.000 1.933 347 A HA -0.232 4.088 4.320 0.000 0.000 0.218 347 A C 2.057 179.549 177.584 -0.154 0.000 1.175 347 A CA 1.540 53.475 52.037 -0.170 0.000 0.628 347 A CB -0.489 18.411 19.000 -0.167 0.000 0.814 347 A HN 0.325 nan 8.150 nan 0.000 0.444 348 Q N -0.575 119.149 119.800 -0.127 0.000 2.124 348 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 348 Q C 1.932 177.905 176.000 -0.046 0.000 0.977 348 Q CA 1.591 57.346 55.803 -0.081 0.000 0.850 348 Q CB -0.148 28.551 28.738 -0.065 0.000 0.901 348 Q HN 0.772 nan 8.270 nan 0.000 0.429 349 E N -0.008 120.140 120.200 -0.086 0.000 2.106 349 E HA -0.126 4.224 4.350 0.000 0.000 0.192 349 E C 2.062 178.638 176.600 -0.040 0.000 0.984 349 E CA 0.476 56.830 56.400 -0.078 0.000 0.806 349 E CB 0.148 29.778 29.700 -0.118 0.000 0.750 349 E HN 0.161 nan 8.360 nan 0.000 0.458 350 R N 0.271 120.682 120.500 -0.147 0.000 2.092 350 R HA -0.052 4.288 4.340 0.000 0.000 0.231 350 R C 2.178 178.446 176.300 -0.053 0.000 1.119 350 R CA 0.841 56.808 56.100 -0.223 0.000 0.970 350 R CB -0.543 29.446 30.300 -0.518 0.000 0.864 350 R HN 0.218 nan 8.270 nan 0.000 0.440 351 M N -0.103 119.469 119.600 -0.047 0.000 2.175 351 M HA -0.158 4.322 4.480 0.000 0.000 0.264 351 M C 1.970 178.346 176.300 0.126 0.000 1.063 351 M CA 1.417 56.718 55.300 0.003 0.000 1.119 351 M CB -0.626 31.914 32.600 -0.101 0.000 1.377 351 M HN 0.139 nan 8.290 nan 0.000 0.415 352 Y N 0.808 121.102 120.300 -0.010 0.000 2.128 352 Y HA -0.269 4.281 4.550 0.000 0.000 0.284 352 Y C 1.743 177.641 175.900 -0.002 0.000 1.154 352 Y CA 2.376 60.485 58.100 0.015 0.000 1.149 352 Y CB -0.538 37.919 38.460 -0.004 0.000 0.976 352 Y HN 0.317 nan 8.280 nan 0.000 0.505 353 D N -0.785 119.722 120.400 0.179 0.000 2.117 353 D HA -0.245 4.395 4.640 0.000 0.000 0.197 353 D C 1.970 178.266 176.300 -0.005 0.000 0.987 353 D CA 1.817 55.855 54.000 0.062 0.000 0.829 353 D CB -0.904 39.966 40.800 0.117 0.000 0.961 353 D HN 0.579 nan 8.370 nan 0.000 0.460 354 Y N 1.489 121.764 120.300 -0.041 0.000 2.145 354 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 354 Y C 2.233 178.099 175.900 -0.057 0.000 1.145 354 Y CA 1.355 59.438 58.100 -0.028 0.000 1.148 354 Y CB -0.346 38.113 38.460 -0.003 0.000 0.981 354 Y HN -0.117 nan 8.280 nan 0.000 0.507 355 L N 0.060 121.155 121.223 -0.214 0.000 2.046 355 L HA -0.203 4.137 4.340 0.000 0.000 0.208 355 L C 2.858 179.526 176.870 -0.336 0.000 1.077 355 L CA 1.099 55.785 54.840 -0.256 0.000 0.747 355 L CB -0.996 41.089 42.059 0.043 0.000 0.896 355 L HN 0.388 nan 8.230 nan 0.000 0.432 356 A N -0.482 122.018 122.820 -0.533 0.000 1.902 356 A HA -0.280 4.040 4.320 0.000 0.000 0.217 356 A C 2.282 179.604 177.584 -0.436 0.000 1.181 356 A CA 1.879 53.458 52.037 -0.764 0.000 0.623 356 A CB -0.546 17.961 19.000 -0.821 0.000 0.818 356 A HN 0.496 nan 8.150 nan 0.000 0.443 357 Q N -0.632 118.976 119.800 -0.321 0.000 2.079 357 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 357 Q C 2.358 178.222 176.000 -0.226 0.000 0.974 357 Q CA 1.392 57.065 55.803 -0.218 0.000 0.840 357 Q CB -0.173 28.481 28.738 -0.140 0.000 0.898 357 Q HN 0.668 nan 8.270 nan 0.000 0.430 358 R N 0.228 120.522 120.500 -0.343 0.000 2.083 358 R HA -0.162 4.178 4.340 0.000 0.000 0.237 358 R C 0.789 176.990 176.300 -0.164 0.000 1.137 358 R CA 1.959 57.872 56.100 -0.312 0.000 0.951 358 R CB -0.113 29.874 30.300 -0.523 0.000 0.851 358 R HN 0.277 nan 8.270 nan 0.000 0.434 359 D N 0.643 120.958 120.400 -0.141 0.000 2.378 359 D HA -0.028 4.612 4.640 0.000 0.000 0.227 359 D C -0.082 176.182 176.300 -0.060 0.000 1.012 359 D CA 0.374 54.349 54.000 -0.042 0.000 0.905 359 D CB -0.142 40.710 40.800 0.086 0.000 0.895 359 D HN 0.300 nan 8.370 nan 0.000 0.532 360 N N -0.656 117.982 118.700 -0.102 0.000 2.741 360 N HA -0.171 4.569 4.740 0.000 0.000 0.251 360 N C -0.539 174.917 175.510 -0.089 0.000 1.112 360 N CA 0.226 53.226 53.050 -0.083 0.000 0.750 360 N CB -1.583 36.876 38.487 -0.047 0.000 1.119 360 N HN 0.112 nan 8.380 nan 0.000 0.561 361 V N 1.857 121.684 119.914 -0.146 0.000 2.493 361 V HA 0.014 4.134 4.120 0.000 0.000 0.292 361 V C 1.384 177.406 176.094 -0.119 0.000 1.016 361 V CA 0.120 62.331 62.300 -0.150 0.000 1.097 361 V CB 0.857 32.489 31.823 -0.317 0.000 0.947 361 V HN 0.445 nan 8.190 nan 0.000 0.479 362 S N 4.679 120.338 115.700 -0.068 0.000 2.584 362 S HA 0.358 4.828 4.470 0.000 0.000 0.270 362 S C 1.401 175.974 174.600 -0.046 0.000 1.346 362 S CA -0.088 58.084 58.200 -0.048 0.000 1.018 362 S CB 1.306 64.490 63.200 -0.026 0.000 0.899 362 S HN 1.050 nan 8.310 nan 0.000 0.542 363 A N 1.441 124.242 122.820 -0.032 0.000 1.972 363 A HA -0.110 4.210 4.320 0.000 0.000 0.219 363 A C 2.173 179.754 177.584 -0.005 0.000 1.169 363 A CA 1.756 53.782 52.037 -0.018 0.000 0.635 363 A CB -0.744 18.250 19.000 -0.010 0.000 0.810 363 A HN 0.942 nan 8.150 nan 0.000 0.446 364 K N -0.189 120.208 120.400 -0.004 0.000 2.044 364 K HA -0.091 4.230 4.320 0.000 0.000 0.204 364 K C 1.682 178.288 176.600 0.011 0.000 1.049 364 K CA 1.312 57.603 56.287 0.005 0.000 0.945 364 K CB -0.171 32.331 32.500 0.004 0.000 0.724 364 K HN 0.544 nan 8.250 nan 0.000 0.440 365 E N 0.456 120.659 120.200 0.005 0.000 2.409 365 E HA -0.151 4.199 4.350 0.000 0.000 0.198 365 E C 1.395 178.012 176.600 0.029 0.000 1.024 365 E CA 0.293 56.703 56.400 0.017 0.000 0.861 365 E CB 0.128 29.835 29.700 0.011 0.000 0.788 365 E HN 0.166 nan 8.360 nan 0.000 0.521 366 L N 0.462 121.693 121.223 0.013 0.000 2.567 366 L HA 0.040 4.380 4.340 0.000 0.000 0.225 366 L C 1.289 178.201 176.870 0.071 0.000 1.119 366 L CA 1.043 55.899 54.840 0.028 0.000 0.871 366 L CB 0.246 42.291 42.059 -0.024 0.000 1.036 366 L HN -0.176 nan 8.230 nan 0.000 0.459 367 K N -0.656 119.775 120.400 0.052 0.000 2.400 367 K HA 0.020 4.341 4.320 0.000 0.000 0.194 367 K C 0.470 177.105 176.600 0.059 0.000 1.033 367 K CA -0.091 56.228 56.287 0.053 0.000 1.021 367 K CB -0.080 32.441 32.500 0.035 0.000 0.808 367 K HN 0.222 nan 8.250 nan 0.000 0.505 368 N N 2.033 120.773 118.700 0.066 0.000 2.475 368 N HA -0.055 4.686 4.740 0.000 0.000 0.267 368 N C 0.455 176.019 175.510 0.090 0.000 1.169 368 N CA 0.195 53.286 53.050 0.068 0.000 0.947 368 N CB 0.757 39.284 38.487 0.067 0.000 1.061 368 N HN 0.048 nan 8.380 nan 0.000 0.466 369 E N 2.436 122.680 120.200 0.073 0.000 2.077 369 E HA -0.241 4.109 4.350 0.000 0.000 0.193 369 E C 1.576 178.237 176.600 0.100 0.000 0.989 369 E CA 1.456 57.903 56.400 0.078 0.000 0.800 369 E CB -0.135 29.598 29.700 0.054 0.000 0.746 369 E HN 0.761 nan 8.360 nan 0.000 0.452 370 A N 1.028 123.901 122.820 0.089 0.000 1.877 370 A HA -0.195 4.126 4.320 0.000 0.000 0.216 370 A C 2.416 180.094 177.584 0.157 0.000 1.186 370 A CA 2.010 54.105 52.037 0.097 0.000 0.620 370 A CB -0.971 18.065 19.000 0.060 0.000 0.822 370 A HN 0.186 nan 8.150 nan 0.000 0.443 371 T N 0.134 114.790 114.554 0.170 0.000 2.746 371 T HA -0.179 4.171 4.350 0.000 0.000 0.267 371 T C 2.055 176.990 174.700 0.392 0.000 1.039 371 T CA 1.746 64.010 62.100 0.274 0.000 1.142 371 T CB -0.285 68.719 68.868 0.227 0.000 0.866 371 T HN 0.629 nan 8.240 nan 0.000 0.444 372 Q N 0.604 120.587 119.800 0.305 0.000 2.084 372 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 372 Q C 2.407 178.612 176.000 0.342 0.000 0.978 372 Q CA 1.238 57.263 55.803 0.371 0.000 0.844 372 Q CB -0.176 28.704 28.738 0.236 0.000 0.898 372 Q HN 0.445 nan 8.270 nan 0.000 0.426 373 K N 0.355 120.892 120.400 0.228 0.000 2.057 373 K HA -0.199 4.121 4.320 0.000 0.000 0.207 373 K C 1.926 178.636 176.600 0.183 0.000 1.049 373 K CA 1.204 57.593 56.287 0.169 0.000 0.931 373 K CB -0.189 32.388 32.500 0.128 0.000 0.714 373 K HN 0.107 nan 8.250 nan 0.000 0.440 374 F N 0.713 120.703 119.950 0.066 0.000 2.102 374 F HA -0.211 4.316 4.527 0.000 0.000 0.298 374 F C 1.655 177.399 175.800 -0.094 0.000 1.105 374 F CA 1.525 59.496 58.000 -0.047 0.000 1.239 374 F CB -0.562 38.359 39.000 -0.132 0.000 0.991 374 F HN 0.046 nan 8.300 nan 0.000 0.474 375 Y N 0.447 120.724 120.300 -0.038 0.000 2.352 375 Y HA -0.084 4.466 4.550 0.000 0.000 0.292 375 Y C 2.600 178.534 175.900 0.057 0.000 1.136 375 Y CA 1.438 59.442 58.100 -0.160 0.000 1.227 375 Y CB -0.451 37.887 38.460 -0.205 0.000 0.991 375 Y HN -0.002 nan 8.280 nan 0.000 0.545 376 R N -0.361 120.331 120.500 0.320 0.000 2.073 376 R HA -0.162 4.178 4.340 0.000 0.000 0.229 376 R C 1.735 178.059 176.300 0.040 0.000 1.120 376 R CA 1.726 57.957 56.100 0.217 0.000 0.967 376 R CB -0.410 29.940 30.300 0.084 0.000 0.862 376 R HN 0.355 nan 8.270 nan 0.000 0.436 377 D N 0.440 120.812 120.400 -0.046 0.000 2.144 377 D HA -0.151 4.489 4.640 0.000 0.000 0.200 377 D C 1.852 178.051 176.300 -0.168 0.000 0.978 377 D CA 0.508 54.454 54.000 -0.090 0.000 0.833 377 D CB 0.129 40.882 40.800 -0.079 0.000 0.961 377 D HN -0.001 nan 8.370 nan 0.000 0.470 378 L N 0.475 121.485 121.223 -0.355 0.000 2.046 378 L HA -0.009 4.331 4.340 0.000 0.000 0.208 378 L C 2.175 178.959 176.870 -0.142 0.000 1.077 378 L CA 2.057 56.672 54.840 -0.376 0.000 0.747 378 L CB -0.905 40.734 42.059 -0.699 0.000 0.896 378 L HN 0.107 nan 8.230 nan 0.000 0.432 379 A N -0.567 122.216 122.820 -0.062 0.000 1.902 379 A HA -0.123 4.197 4.320 0.000 0.000 0.217 379 A C 2.448 180.019 177.584 -0.021 0.000 1.181 379 A CA 1.855 53.893 52.037 0.002 0.000 0.623 379 A CB -1.163 17.891 19.000 0.091 0.000 0.818 379 A HN 0.584 nan 8.150 nan 0.000 0.443 380 A N -0.358 122.450 122.820 -0.020 0.000 1.877 380 A HA -0.143 4.177 4.320 0.000 0.000 0.216 380 A C 2.057 179.639 177.584 -0.004 0.000 1.186 380 A CA 2.183 54.212 52.037 -0.013 0.000 0.620 380 A CB -0.415 18.583 19.000 -0.003 0.000 0.822 380 A HN 0.377 nan 8.150 nan 0.000 0.443 381 K N 0.052 120.445 120.400 -0.012 0.000 2.097 381 K HA -0.071 4.249 4.320 0.000 0.000 0.206 381 K C 1.979 178.604 176.600 0.041 0.000 1.049 381 K CA 1.242 57.533 56.287 0.008 0.000 0.933 381 K CB -0.156 32.337 32.500 -0.012 0.000 0.717 381 K HN 0.440 nan 8.250 nan 0.000 0.442 382 E N 0.272 120.498 120.200 0.044 0.000 2.085 382 E HA -0.148 4.202 4.350 0.000 0.000 0.194 382 E C 2.025 178.740 176.600 0.192 0.000 0.994 382 E CA 1.129 57.610 56.400 0.136 0.000 0.801 382 E CB -0.121 29.636 29.700 0.096 0.000 0.743 382 E HN 0.344 nan 8.360 nan 0.000 0.453 383 I N 0.763 121.371 120.570 0.063 0.000 2.286 383 I HA -0.203 3.967 4.170 0.000 0.000 0.245 383 I C 2.197 178.367 176.117 0.087 0.000 1.104 383 I CA 0.753 62.095 61.300 0.070 0.000 1.397 383 I CB -0.304 37.671 38.000 -0.041 0.000 1.072 383 I HN 0.059 nan 8.210 nan 0.000 0.417 384 E N 1.430 121.665 120.200 0.058 0.000 2.147 384 E HA -0.263 4.087 4.350 0.000 0.000 0.199 384 E C 0.390 177.026 176.600 0.061 0.000 1.005 384 E CA 1.789 58.222 56.400 0.056 0.000 0.810 384 E CB -0.243 29.485 29.700 0.048 0.000 0.736 384 E HN 0.673 nan 8.360 nan 0.000 0.460 385 N N -2.331 116.412 118.700 0.072 0.000 2.527 385 N HA 0.114 4.854 4.740 0.000 0.000 0.279 385 N C 0.338 175.881 175.510 0.054 0.000 1.571 385 N CA 0.206 53.288 53.050 0.054 0.000 0.858 385 N CB 0.541 39.050 38.487 0.037 0.000 1.422 385 N HN 0.031 nan 8.380 nan 0.000 0.491 386 G N -0.738 108.125 108.800 0.106 0.000 3.020 386 G HA2 0.402 4.363 3.960 0.000 0.000 0.217 386 G HA3 0.402 4.363 3.960 0.000 0.000 0.217 386 G C 1.047 175.831 174.900 -0.194 0.000 1.144 386 G CA -0.069 45.048 45.100 0.029 0.000 0.760 386 G HN 0.813 nan 8.290 nan 0.000 0.548 387 G N -0.627 108.139 108.800 -0.057 0.000 2.198 387 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 387 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 387 G C 0.171 174.994 174.900 -0.129 0.000 1.025 387 G CA 0.184 45.229 45.100 -0.092 0.000 0.769 387 G HN 0.431 nan 8.290 nan 0.000 0.507 388 Y N -0.248 120.038 120.300 -0.023 0.000 2.379 388 Y HA 0.393 4.943 4.550 0.000 0.000 0.337 388 Y C 1.111 176.990 175.900 -0.035 0.000 1.238 388 Y CA 0.342 58.422 58.100 -0.034 0.000 1.405 388 Y CB 0.764 39.198 38.460 -0.043 0.000 1.310 388 Y HN 0.112 nan 8.280 nan 0.000 0.569 389 K N 4.117 124.599 120.400 0.136 0.000 2.334 389 K HA 0.431 4.751 4.320 0.000 0.000 0.265 389 K C -1.456 175.179 176.600 0.058 0.000 1.039 389 K CA -0.199 56.126 56.287 0.063 0.000 0.920 389 K CB 0.024 32.545 32.500 0.035 0.000 1.160 389 K HN 0.634 nan 8.250 nan 0.000 0.451 390 I N 4.179 124.764 120.570 0.025 0.000 2.307 390 I HA 0.122 4.292 4.170 0.000 0.000 0.289 390 I C -0.176 175.935 176.117 -0.011 0.000 1.021 390 I CA -0.531 60.769 61.300 -0.000 0.000 1.224 390 I CB 1.702 39.674 38.000 -0.046 0.000 1.376 390 I HN 0.486 nan 8.210 nan 0.000 0.470 391 T N 4.398 118.962 114.554 0.017 0.000 2.744 391 T HA 0.350 4.700 4.350 0.000 0.000 0.291 391 T C 0.409 175.125 174.700 0.027 0.000 0.957 391 T CA -0.574 61.539 62.100 0.021 0.000 1.002 391 T CB 1.013 69.904 68.868 0.039 0.000 0.919 391 T HN 0.714 nan 8.240 nan 0.000 0.468 392 T N -1.004 113.554 114.554 0.007 0.000 2.937 392 T HA 0.435 4.785 4.350 0.000 0.000 0.283 392 T C 1.434 176.159 174.700 0.040 0.000 1.012 392 T CA -0.488 61.618 62.100 0.010 0.000 0.997 392 T CB 1.255 70.098 68.868 -0.043 0.000 1.136 392 T HN 0.487 nan 8.240 nan 0.000 0.551 393 T N -1.163 113.404 114.554 0.021 0.000 3.107 393 T HA 0.256 4.606 4.350 0.000 0.000 0.249 393 T C 0.895 175.618 174.700 0.037 0.000 1.096 393 T CA -0.421 61.675 62.100 -0.006 0.000 1.012 393 T CB -0.323 68.463 68.868 -0.135 0.000 0.977 393 T HN 0.534 nan 8.240 nan 0.000 0.527 394 I N 3.423 124.053 120.570 0.102 0.000 2.683 394 I HA 0.126 4.296 4.170 0.000 0.000 0.286 394 I C 0.360 176.594 176.117 0.196 0.000 1.175 394 I CA -0.191 61.215 61.300 0.177 0.000 1.429 394 I CB 0.046 38.178 38.000 0.220 0.000 1.371 394 I HN 0.302 nan 8.210 nan 0.000 0.569 395 D N 7.230 127.674 120.400 0.073 0.000 2.380 395 D HA 0.001 4.641 4.640 0.000 0.000 0.230 395 D C 0.982 177.177 176.300 -0.174 0.000 1.154 395 D CA -0.347 53.620 54.000 -0.055 0.000 0.859 395 D CB 1.138 41.907 40.800 -0.053 0.000 1.045 395 D HN 0.484 nan 8.370 nan 0.000 0.495 396 Q N 4.630 124.068 119.800 -0.604 0.000 2.029 396 Q HA -0.254 4.086 4.340 0.000 0.000 0.209 396 Q C 1.025 176.838 176.000 -0.312 0.000 0.999 396 Q CA 1.776 57.029 55.803 -0.917 0.000 0.857 396 Q CB 0.140 28.050 28.738 -1.379 0.000 0.926 396 Q HN 0.537 nan 8.270 nan 0.000 0.415 397 K N -0.171 120.095 120.400 -0.224 0.000 2.057 397 K HA -0.088 4.232 4.320 0.000 0.000 0.207 397 K C 2.347 178.915 176.600 -0.054 0.000 1.049 397 K CA 1.457 57.679 56.287 -0.107 0.000 0.931 397 K CB -0.139 32.309 32.500 -0.086 0.000 0.714 397 K HN 0.287 nan 8.250 nan 0.000 0.440 398 I N 0.226 120.767 120.570 -0.048 0.000 2.163 398 I HA -0.282 3.888 4.170 0.000 0.000 0.240 398 I C 2.684 178.814 176.117 0.021 0.000 1.081 398 I CA 1.167 62.459 61.300 -0.014 0.000 1.353 398 I CB -0.425 37.555 38.000 -0.032 0.000 1.054 398 I HN 0.329 nan 8.210 nan 0.000 0.407 399 H N 0.235 119.282 119.070 -0.038 0.000 2.352 399 H HA -0.196 4.360 4.556 0.000 0.000 0.299 399 H C 2.466 177.782 175.328 -0.021 0.000 1.097 399 H CA 2.034 58.066 56.048 -0.025 0.000 1.311 399 H CB 0.207 29.976 29.762 0.011 0.000 1.377 399 H HN 0.232 nan 8.280 nan 0.000 0.504 400 S N -0.107 115.601 115.700 0.013 0.000 2.368 400 S HA -0.124 4.346 4.470 0.000 0.000 0.225 400 S C 2.415 176.991 174.600 -0.041 0.000 1.030 400 S CA 1.209 59.400 58.200 -0.015 0.000 0.999 400 S CB -0.443 62.765 63.200 0.013 0.000 0.844 400 S HN 0.580 nan 8.310 nan 0.000 0.459 401 A N 1.185 123.992 122.820 -0.022 0.000 1.933 401 A HA 0.003 4.323 4.320 0.000 0.000 0.218 401 A C 2.229 179.817 177.584 0.008 0.000 1.175 401 A CA 1.590 53.633 52.037 0.009 0.000 0.628 401 A CB -0.609 18.408 19.000 0.029 0.000 0.814 401 A HN 0.644 nan 8.150 nan 0.000 0.444 402 M N -0.876 118.697 119.600 -0.044 0.000 2.229 402 M HA -0.154 4.326 4.480 0.000 0.000 0.264 402 M C 2.223 178.491 176.300 -0.054 0.000 1.063 402 M CA 1.020 56.294 55.300 -0.043 0.000 1.114 402 M CB -0.234 32.310 32.600 -0.094 0.000 1.387 402 M HN 0.331 nan 8.290 nan 0.000 0.420 403 Q N -0.173 119.546 119.800 -0.135 0.000 2.079 403 Q HA -0.040 4.301 4.340 0.000 0.000 0.200 403 Q C 2.190 178.198 176.000 0.014 0.000 0.974 403 Q CA 1.460 57.221 55.803 -0.071 0.000 0.840 403 Q CB -0.680 28.001 28.738 -0.095 0.000 0.898 403 Q HN 0.427 nan 8.270 nan 0.000 0.430 404 S N 1.242 116.949 115.700 0.012 0.000 2.402 404 S HA -0.054 4.416 4.470 0.000 0.000 0.229 404 S C 1.991 176.620 174.600 0.050 0.000 1.021 404 S CA 0.883 59.096 58.200 0.023 0.000 0.974 404 S CB -0.183 63.030 63.200 0.021 0.000 0.800 404 S HN 0.499 nan 8.310 nan 0.000 0.484 405 A N 0.866 123.753 122.820 0.111 0.000 1.877 405 A HA -0.038 4.282 4.320 0.000 0.000 0.216 405 A C 2.312 180.061 177.584 0.275 0.000 1.186 405 A CA 1.573 53.752 52.037 0.237 0.000 0.620 405 A CB -1.012 18.113 19.000 0.207 0.000 0.822 405 A HN 0.364 nan 8.150 nan 0.000 0.443 406 V N -0.376 119.685 119.914 0.245 0.000 2.667 406 V HA -0.053 4.067 4.120 0.000 0.000 0.252 406 V C 2.660 178.849 176.094 0.157 0.000 1.065 406 V CA 1.948 64.421 62.300 0.288 0.000 1.083 406 V CB -0.571 31.396 31.823 0.240 0.000 0.692 406 V HN 0.591 nan 8.190 nan 0.000 0.468 407 A N -0.304 122.573 122.820 0.096 0.000 1.873 407 A HA -0.175 4.146 4.320 0.000 0.000 0.215 407 A C 1.952 179.533 177.584 -0.006 0.000 1.186 407 A CA 1.908 53.973 52.037 0.046 0.000 0.616 407 A CB -0.562 18.453 19.000 0.024 0.000 0.823 407 A HN 0.604 nan 8.150 nan 0.000 0.442 408 D N -1.973 118.364 120.400 -0.105 0.000 2.213 408 D HA -0.002 4.638 4.640 0.000 0.000 0.205 408 D C 0.741 176.841 176.300 -0.333 0.000 0.961 408 D CA 1.071 54.881 54.000 -0.317 0.000 0.853 408 D CB -0.116 40.312 40.800 -0.619 0.000 0.967 408 D HN 0.598 nan 8.370 nan 0.000 0.496 409 Y N -0.147 120.226 120.300 0.121 0.000 2.481 409 Y HA 0.339 4.889 4.550 0.000 0.000 0.247 409 Y C 2.214 178.126 175.900 0.019 0.000 1.151 409 Y CA -0.413 57.702 58.100 0.024 0.000 1.238 409 Y CB 0.196 38.581 38.460 -0.126 0.000 1.179 409 Y HN -0.105 nan 8.280 nan 0.000 0.524 410 G N 0.363 109.271 108.800 0.179 0.000 2.432 410 G HA2 -0.351 3.609 3.960 0.000 0.000 0.219 410 G HA3 -0.351 3.609 3.960 0.000 0.000 0.219 410 G C 1.477 176.340 174.900 -0.062 0.000 1.135 410 G CA 1.290 46.378 45.100 -0.019 0.000 0.767 410 G HN 0.635 nan 8.290 nan 0.000 0.550 411 Y N 0.475 120.756 120.300 -0.033 0.000 2.403 411 Y HA 0.145 4.695 4.550 0.000 0.000 0.291 411 Y C 2.064 177.946 175.900 -0.030 0.000 1.143 411 Y CA 0.368 58.446 58.100 -0.037 0.000 1.257 411 Y CB -0.435 38.009 38.460 -0.027 0.000 0.984 411 Y HN 0.114 nan 8.280 nan 0.000 0.550 412 L N 0.237 121.015 121.223 -0.742 0.000 2.456 412 L HA -0.119 4.221 4.340 0.000 0.000 0.224 412 L C 2.002 178.711 176.870 -0.268 0.000 1.148 412 L CA 0.704 55.200 54.840 -0.574 0.000 0.825 412 L CB -0.357 41.440 42.059 -0.438 0.000 0.937 412 L HN 0.379 nan 8.230 nan 0.000 0.450 413 L N -1.265 119.807 121.223 -0.251 0.000 2.341 413 L HA 0.002 4.342 4.340 0.000 0.000 0.214 413 L C 0.255 177.017 176.870 -0.180 0.000 1.115 413 L CA 0.097 54.789 54.840 -0.247 0.000 0.820 413 L CB -0.207 41.624 42.059 -0.380 0.000 0.944 413 L HN 0.145 nan 8.230 nan 0.000 0.452 414 D N 1.736 122.067 120.400 -0.116 0.000 2.363 414 D HA -0.014 4.626 4.640 0.000 0.000 0.263 414 D C 0.370 176.652 176.300 -0.031 0.000 1.258 414 D CA 0.307 54.279 54.000 -0.045 0.000 0.907 414 D CB 1.002 41.813 40.800 0.019 0.000 1.107 414 D HN 0.265 nan 8.370 nan 0.000 0.495 415 D N 1.004 121.388 120.400 -0.025 0.000 2.402 415 D HA 0.151 4.791 4.640 0.000 0.000 0.216 415 D C 1.280 177.589 176.300 0.015 0.000 1.128 415 D CA -0.400 53.591 54.000 -0.014 0.000 0.833 415 D CB 0.298 41.076 40.800 -0.037 0.000 0.971 415 D HN 0.516 nan 8.370 nan 0.000 0.503 416 G N 0.487 109.307 108.800 0.033 0.000 2.159 416 G HA2 -0.271 3.689 3.960 0.000 0.000 0.227 416 G HA3 -0.271 3.689 3.960 0.000 0.000 0.227 416 G C 0.780 175.712 174.900 0.053 0.000 0.986 416 G CA 0.448 45.569 45.100 0.036 0.000 0.651 416 G HN 0.655 nan 8.290 nan 0.000 0.523 417 T N -1.723 112.889 114.554 0.098 0.000 3.248 417 T HA 0.624 4.974 4.350 0.000 0.000 0.271 417 T C 1.395 176.201 174.700 0.177 0.000 1.005 417 T CA 1.024 63.213 62.100 0.148 0.000 0.902 417 T CB 0.819 69.824 68.868 0.229 0.000 1.102 417 T HN 2.320 nan 8.240 nan 0.000 0.548 418 G N 1.893 110.770 108.800 0.128 0.000 2.631 418 G HA2 -0.099 3.861 3.960 0.000 0.000 0.504 418 G HA3 -0.099 3.861 3.960 0.000 0.000 0.504 418 G C -0.582 174.435 174.900 0.197 0.000 1.306 418 G CA -0.832 44.341 45.100 0.122 0.000 0.897 418 G HN 0.693 nan 8.290 nan 0.000 0.520 419 R N -0.399 120.197 120.500 0.159 0.000 2.446 419 R HA 0.418 4.759 4.340 0.000 0.000 0.325 419 R C 0.304 176.685 176.300 0.136 0.000 0.997 419 R CA 0.128 56.299 56.100 0.119 0.000 1.010 419 R CB 0.056 30.412 30.300 0.094 0.000 0.946 419 R HN 0.722 nan 8.270 nan 0.000 0.422 420 V N 5.518 125.410 119.914 -0.037 0.000 2.461 420 V HA 0.171 4.291 4.120 0.000 0.000 0.275 420 V C 0.511 176.409 176.094 -0.326 0.000 1.047 420 V CA -0.398 61.718 62.300 -0.305 0.000 0.955 420 V CB 1.163 32.759 31.823 -0.379 0.000 0.988 420 V HN 0.758 nan 8.190 nan 0.000 0.471 421 E N 2.458 122.418 120.200 -0.399 0.000 2.314 421 E HA 0.621 4.972 4.350 0.000 0.000 0.262 421 E C -0.653 175.634 176.600 -0.523 0.000 1.093 421 E CA -0.187 55.977 56.400 -0.393 0.000 0.908 421 E CB 2.212 31.686 29.700 -0.377 0.000 1.091 421 E HN 0.432 nan 8.360 nan 0.000 0.425 422 V N -0.569 119.123 119.914 -0.369 0.000 3.120 422 V HA 0.809 4.929 4.120 0.000 0.000 0.303 422 V C -1.105 175.041 176.094 0.087 0.000 1.238 422 V CA -0.171 62.003 62.300 -0.210 0.000 1.008 422 V CB 2.288 33.908 31.823 -0.337 0.000 1.064 422 V HN 0.648 nan 8.190 nan 0.000 0.434 423 G N 3.531 112.473 108.800 0.237 0.000 2.740 423 G HA2 0.670 4.630 3.960 0.000 0.000 0.296 423 G HA3 0.670 4.630 3.960 0.000 0.000 0.296 423 G C -1.718 173.295 174.900 0.188 0.000 1.439 423 G CA -0.605 44.633 45.100 0.231 0.000 1.066 423 G HN 0.710 nan 8.290 nan 0.000 0.527 424 N N 0.001 118.820 118.700 0.199 0.000 2.277 424 N HA 0.624 5.364 4.740 0.000 0.000 0.286 424 N C -1.521 174.109 175.510 0.200 0.000 1.140 424 N CA -0.443 52.726 53.050 0.198 0.000 0.799 424 N CB 3.015 41.636 38.487 0.222 0.000 1.596 424 N HN 0.285 nan 8.380 nan 0.000 0.473 425 V N 1.863 121.872 119.914 0.158 0.000 2.612 425 V HA 0.337 4.457 4.120 0.000 0.000 0.301 425 V C -0.836 175.341 176.094 0.139 0.000 1.059 425 V CA -0.703 61.673 62.300 0.127 0.000 0.886 425 V CB 2.209 34.010 31.823 -0.037 0.000 1.007 425 V HN 0.488 nan 8.190 nan 0.000 0.426 426 L N 5.941 127.256 121.223 0.152 0.000 2.272 426 L HA 0.734 5.074 4.340 0.000 0.000 0.289 426 L C -0.426 176.472 176.870 0.046 0.000 1.032 426 L CA 0.194 55.093 54.840 0.098 0.000 0.810 426 L CB 1.128 43.223 42.059 0.059 0.000 1.205 426 L HN 0.802 nan 8.230 nan 0.000 0.422 427 M N 4.102 123.718 119.600 0.027 0.000 2.464 427 M HA 0.350 4.830 4.480 0.000 0.000 0.308 427 M C -1.184 175.099 176.300 -0.028 0.000 1.127 427 M CA -0.690 54.605 55.300 -0.007 0.000 0.913 427 M CB 1.706 34.317 32.600 0.019 0.000 1.689 427 M HN 0.622 nan 8.290 nan 0.000 0.445 428 D N 2.641 123.001 120.400 -0.066 0.000 2.343 428 D HA 0.080 4.720 4.640 0.000 0.000 0.255 428 D C 0.176 176.460 176.300 -0.027 0.000 1.187 428 D CA 0.134 54.093 54.000 -0.069 0.000 0.875 428 D CB 0.863 41.604 40.800 -0.098 0.000 1.136 428 D HN 0.637 nan 8.370 nan 0.000 0.469 429 N N 2.758 121.464 118.700 0.010 0.000 2.309 429 N HA -0.142 4.598 4.740 0.000 0.000 0.182 429 N C 1.114 176.663 175.510 0.065 0.000 1.018 429 N CA 0.912 54.003 53.050 0.070 0.000 0.876 429 N CB 0.140 38.693 38.487 0.110 0.000 0.972 429 N HN 0.506 nan 8.380 nan 0.000 0.434 430 Q N -1.086 118.699 119.800 -0.024 0.000 2.424 430 Q HA 0.094 4.434 4.340 0.000 0.000 0.204 430 Q C 1.558 177.289 176.000 -0.448 0.000 0.933 430 Q CA 0.829 56.563 55.803 -0.116 0.000 0.929 430 Q CB 0.295 28.984 28.738 -0.082 0.000 1.037 430 Q HN 0.562 nan 8.270 nan 0.000 0.511 431 T N -7.119 107.258 114.554 -0.295 0.000 2.992 431 T HA 0.380 4.730 4.350 0.000 0.000 0.255 431 T C 1.422 176.108 174.700 -0.024 0.000 0.938 431 T CA 0.406 62.341 62.100 -0.275 0.000 0.895 431 T CB 0.622 69.431 68.868 -0.099 0.000 1.221 431 T HN 0.206 nan 8.240 nan 0.000 0.512 432 G N 1.836 110.618 108.800 -0.030 0.000 2.176 432 G HA2 -0.006 3.954 3.960 0.000 0.000 0.253 432 G HA3 -0.006 3.954 3.960 0.000 0.000 0.253 432 G C 0.370 175.124 174.900 -0.243 0.000 0.979 432 G CA -0.034 45.056 45.100 -0.016 0.000 0.641 432 G HN 1.331 nan 8.290 nan 0.000 0.530 433 A N 0.142 122.735 122.820 -0.378 0.000 2.477 433 A HA 0.621 4.941 4.320 0.000 0.000 0.246 433 A C 0.545 177.939 177.584 -0.317 0.000 1.078 433 A CA 0.193 51.834 52.037 -0.659 0.000 0.770 433 A CB 0.195 18.958 19.000 -0.396 0.000 1.011 433 A HN 0.786 nan 8.150 nan 0.000 0.494 434 I N 3.706 124.119 120.570 -0.263 0.000 2.297 434 I HA 0.084 4.254 4.170 0.000 0.000 0.291 434 I C 0.723 176.856 176.117 0.026 0.000 1.033 434 I CA -0.082 61.192 61.300 -0.044 0.000 1.253 434 I CB 1.022 39.065 38.000 0.073 0.000 1.396 434 I HN 0.697 nan 8.210 nan 0.000 0.476 435 L N 5.909 127.150 121.223 0.031 0.000 2.240 435 L HA 0.263 4.603 4.340 0.000 0.000 0.211 435 L C 1.077 178.036 176.870 0.148 0.000 1.106 435 L CA 0.189 55.056 54.840 0.043 0.000 0.793 435 L CB -0.392 41.647 42.059 -0.034 0.000 0.927 435 L HN 0.758 nan 8.230 nan 0.000 0.446 436 G N -0.521 108.429 108.800 0.250 0.000 2.523 436 G HA2 0.480 4.440 3.960 0.000 0.000 0.291 436 G HA3 0.480 4.440 3.960 0.000 0.000 0.291 436 G C -1.814 173.403 174.900 0.528 0.000 1.450 436 G CA -0.406 44.950 45.100 0.426 0.000 0.790 436 G HN -0.018 nan 8.290 nan 0.000 0.496 437 F N -2.018 118.204 119.950 0.454 0.000 2.773 437 F HA 0.786 5.313 4.527 0.000 0.000 0.314 437 F C -1.709 174.215 175.800 0.207 0.000 1.160 437 F CA -1.419 56.748 58.000 0.278 0.000 0.920 437 F CB 1.422 40.614 39.000 0.321 0.000 1.323 437 F HN 0.503 nan 8.300 nan 0.000 0.457 438 V N 1.627 121.741 119.914 0.334 0.000 2.444 438 V HA 0.550 4.670 4.120 0.000 0.000 0.294 438 V C 0.568 176.801 176.094 0.231 0.000 1.022 438 V CA 0.102 62.503 62.300 0.168 0.000 0.850 438 V CB 1.156 33.087 31.823 0.180 0.000 0.992 438 V HN 1.182 nan 8.190 nan 0.000 0.426 439 G N 2.789 111.545 108.800 -0.074 0.000 2.603 439 G HA2 0.541 4.501 3.960 0.000 0.000 0.214 439 G HA3 0.541 4.501 3.960 0.000 0.000 0.214 439 G C 0.522 175.209 174.900 -0.355 0.000 1.140 439 G CA 0.673 45.461 45.100 -0.520 0.000 0.800 439 G HN 1.174 nan 8.290 nan 0.000 0.533 440 G N -1.490 107.245 108.800 -0.108 0.000 2.320 440 G HA2 0.285 4.245 3.960 0.000 0.000 0.296 440 G HA3 0.285 4.245 3.960 0.000 0.000 0.296 440 G C 0.186 175.227 174.900 0.234 0.000 1.306 440 G CA -0.601 44.634 45.100 0.224 0.000 0.836 440 G HN -0.100 nan 8.290 nan 0.000 0.517 441 R N -0.081 120.517 120.500 0.163 0.000 2.092 441 R HA 0.032 4.372 4.340 0.000 0.000 0.231 441 R C 0.450 176.866 176.300 0.193 0.000 1.119 441 R CA 1.223 57.394 56.100 0.118 0.000 0.970 441 R CB -0.241 30.086 30.300 0.046 0.000 0.864 441 R HN 0.557 nan 8.270 nan 0.000 0.440 442 N N -1.095 117.764 118.700 0.265 0.000 2.905 442 N HA -0.085 4.655 4.740 0.000 0.000 0.255 442 N C -0.189 175.453 175.510 0.220 0.000 1.199 442 N CA -0.161 53.029 53.050 0.233 0.000 0.911 442 N CB 0.315 38.882 38.487 0.133 0.000 1.550 442 N HN -0.109 nan 8.380 nan 0.000 0.599 443 Y N 3.346 123.666 120.300 0.033 0.000 2.151 443 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 443 Y C 1.918 177.763 175.900 -0.091 0.000 1.166 443 Y CA 2.248 60.202 58.100 -0.244 0.000 1.163 443 Y CB 0.305 38.400 38.460 -0.608 0.000 0.974 443 Y HN 0.653 nan 8.280 nan 0.000 0.511 444 Q N -0.573 119.303 119.800 0.126 0.000 2.291 444 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 444 Q C 1.608 177.599 176.000 -0.014 0.000 0.976 444 Q CA 1.370 57.215 55.803 0.070 0.000 0.875 444 Q CB 0.012 28.805 28.738 0.091 0.000 0.927 444 Q HN 0.539 nan 8.270 nan 0.000 0.450 445 E N -0.290 119.907 120.200 -0.006 0.000 2.389 445 E HA 0.084 4.434 4.350 0.000 0.000 0.199 445 E C 0.169 176.757 176.600 -0.020 0.000 0.978 445 E CA 0.246 56.645 56.400 -0.002 0.000 0.912 445 E CB 0.504 30.225 29.700 0.034 0.000 0.907 445 E HN 0.085 nan 8.360 nan 0.000 0.494 446 N N 0.697 119.373 118.700 -0.041 0.000 2.616 446 N HA 0.056 4.796 4.740 0.000 0.000 0.281 446 N C -0.351 175.085 175.510 -0.124 0.000 1.145 446 N CA 0.081 53.117 53.050 -0.023 0.000 0.919 446 N CB 1.363 39.924 38.487 0.124 0.000 1.509 446 N HN -0.309 nan 8.380 nan 0.000 0.537 447 Q N 0.844 120.453 119.800 -0.319 0.000 2.451 447 Q HA 0.251 4.591 4.340 0.000 0.000 0.206 447 Q C -0.240 175.718 176.000 -0.070 0.000 0.947 447 Q CA 0.339 55.809 55.803 -0.556 0.000 0.937 447 Q CB -0.180 28.120 28.738 -0.730 0.000 1.025 447 Q HN 0.571 nan 8.270 nan 0.000 0.511 448 N N 2.094 120.778 118.700 -0.026 0.000 2.359 448 N HA -0.073 4.667 4.740 0.000 0.000 0.261 448 N C -0.413 175.044 175.510 -0.089 0.000 1.267 448 N CA -0.127 52.852 53.050 -0.118 0.000 0.864 448 N CB 0.259 38.585 38.487 -0.269 0.000 1.063 448 N HN 0.118 nan 8.380 nan 0.000 0.474 449 N N 1.972 120.657 118.700 -0.025 0.000 2.469 449 N HA 0.043 4.783 4.740 0.000 0.000 0.239 449 N C -0.273 175.141 175.510 -0.161 0.000 1.053 449 N CA -0.128 52.950 53.050 0.047 0.000 0.937 449 N CB 0.304 38.922 38.487 0.217 0.000 1.163 449 N HN 0.520 nan 8.380 nan 0.000 0.509 450 H N 1.581 120.633 119.070 -0.029 0.000 2.556 450 H HA 0.168 4.724 4.556 0.000 0.000 0.268 450 H C 1.285 176.535 175.328 -0.130 0.000 0.996 450 H CA 0.748 56.721 56.048 -0.125 0.000 1.157 450 H CB 0.641 30.378 29.762 -0.042 0.000 1.355 450 H HN 0.642 nan 8.280 nan 0.000 0.597 451 A N -0.638 122.193 122.820 0.018 0.000 1.993 451 A HA 0.152 4.472 4.320 0.000 0.000 0.207 451 A C 1.186 178.559 177.584 -0.351 0.000 1.224 451 A CA 0.351 52.320 52.037 -0.113 0.000 0.749 451 A CB 0.067 19.052 19.000 -0.027 0.000 0.884 451 A HN 0.297 nan 8.150 nan 0.000 0.467 452 F N -0.468 119.388 119.950 -0.157 0.000 2.680 452 F HA 0.168 4.695 4.527 0.000 0.000 0.290 452 F C 1.411 177.147 175.800 -0.106 0.000 1.114 452 F CA 0.363 58.273 58.000 -0.150 0.000 1.333 452 F CB 0.612 39.485 39.000 -0.212 0.000 1.091 452 F HN 0.099 nan 8.300 nan 0.000 0.606 453 D N -0.755 119.681 120.400 0.061 0.000 2.490 453 D HA 0.032 4.672 4.640 0.000 0.000 0.244 453 D C 0.943 177.198 176.300 -0.075 0.000 0.979 453 D CA 0.970 54.967 54.000 -0.005 0.000 0.924 453 D CB -0.767 40.027 40.800 -0.010 0.000 1.075 453 D HN 0.079 nan 8.370 nan 0.000 0.488 454 T N 0.143 114.606 114.554 -0.152 0.000 2.888 454 T HA 0.311 4.661 4.350 0.000 0.000 0.301 454 T C 0.124 174.706 174.700 -0.196 0.000 1.001 454 T CA -0.354 61.622 62.100 -0.206 0.000 1.147 454 T CB 1.136 69.805 68.868 -0.332 0.000 0.931 454 T HN -0.178 nan 8.240 nan 0.000 0.541 455 K N 3.034 123.350 120.400 -0.140 0.000 2.274 455 K HA 0.529 4.849 4.320 0.000 0.000 0.262 455 K C -0.007 176.541 176.600 -0.087 0.000 0.961 455 K CA -0.990 55.245 56.287 -0.087 0.000 0.833 455 K CB 1.230 33.708 32.500 -0.037 0.000 1.102 455 K HN 0.442 nan 8.250 nan 0.000 0.436 456 R N 0.587 121.063 120.500 -0.040 0.000 2.837 456 R HA 0.276 4.616 4.340 0.000 0.000 0.271 456 R C -0.583 175.833 176.300 0.193 0.000 0.993 456 R CA -0.874 55.257 56.100 0.051 0.000 0.931 456 R CB 2.050 32.304 30.300 -0.077 0.000 1.206 456 R HN 0.617 nan 8.270 nan 0.000 0.474 457 S N 1.501 117.319 115.700 0.197 0.000 2.537 457 S HA 0.117 4.587 4.470 0.000 0.000 0.286 457 S C -1.608 173.093 174.600 0.168 0.000 1.299 457 S CA -0.945 57.325 58.200 0.117 0.000 1.067 457 S CB 0.518 63.776 63.200 0.096 0.000 0.864 457 S HN 0.259 nan 8.310 nan 0.000 0.494 458 P HA 0.190 nan 4.420 nan 0.000 0.236 458 P C 0.878 177.844 177.300 -0.556 0.000 1.177 458 P CA 0.998 63.549 63.100 -0.915 0.000 0.773 458 P CB -0.279 30.770 31.700 -1.085 0.000 0.878 459 A N 0.193 122.915 122.820 -0.163 0.000 5.700 459 A HA -0.293 4.027 4.320 0.000 0.000 0.288 459 A C 1.849 179.398 177.584 -0.058 0.000 2.009 459 A CA 2.069 54.087 52.037 -0.031 0.000 0.716 459 A CB -2.316 16.753 19.000 0.115 0.000 1.208 459 A HN 0.351 nan 8.150 nan 0.000 0.371 460 S N -0.501 115.207 115.700 0.014 0.000 2.547 460 S HA 0.025 4.495 4.470 0.000 0.000 0.235 460 S C 1.363 175.994 174.600 0.050 0.000 0.980 460 S CA 1.966 60.192 58.200 0.043 0.000 0.941 460 S CB -1.196 62.061 63.200 0.095 0.000 0.763 460 S HN 2.220 nan 8.310 nan 0.000 0.532 461 T N -2.032 112.529 114.554 0.011 0.000 3.160 461 T HA 0.035 4.385 4.350 0.000 0.000 0.257 461 T C 1.435 176.247 174.700 0.187 0.000 1.147 461 T CA 0.983 63.154 62.100 0.118 0.000 1.064 461 T CB -0.779 68.132 68.868 0.072 0.000 0.949 461 T HN 0.378 nan 8.240 nan 0.000 0.526 462 T N 1.915 116.478 114.554 0.015 0.000 2.904 462 T HA 0.036 4.386 4.350 0.000 0.000 0.267 462 T C 1.836 176.488 174.700 -0.080 0.000 1.059 462 T CA 0.809 62.872 62.100 -0.062 0.000 1.137 462 T CB -0.110 68.648 68.868 -0.182 0.000 0.879 462 T HN 0.506 nan 8.240 nan 0.000 0.467 463 K N 1.104 121.472 120.400 -0.053 0.000 2.034 463 K HA -0.137 4.183 4.320 0.000 0.000 0.214 463 K C -0.649 175.898 176.600 -0.089 0.000 1.051 463 K CA 1.696 57.908 56.287 -0.125 0.000 0.931 463 K CB -1.187 31.309 32.500 -0.006 0.000 0.715 463 K HN 0.290 nan 8.250 nan 0.000 0.446 464 P HA -0.152 nan 4.420 nan 0.000 0.216 464 P C 1.148 178.371 177.300 -0.129 0.000 1.150 464 P CA 1.243 64.357 63.100 0.023 0.000 0.837 464 P CB 0.074 31.765 31.700 -0.014 0.000 0.786 465 L N -2.053 119.076 121.223 -0.156 0.000 2.102 465 L HA -0.020 4.320 4.340 0.000 0.000 0.202 465 L C 2.372 179.220 176.870 -0.037 0.000 1.076 465 L CA 0.941 55.718 54.840 -0.106 0.000 0.761 465 L CB -0.768 41.218 42.059 -0.122 0.000 0.921 465 L HN -0.069 nan 8.230 nan 0.000 0.444 466 L N -1.163 119.986 121.223 -0.124 0.000 2.307 466 L HA 0.124 4.464 4.340 0.000 0.000 0.211 466 L C 2.022 178.826 176.870 -0.110 0.000 1.099 466 L CA 0.955 55.718 54.840 -0.129 0.000 0.816 466 L CB 0.074 41.998 42.059 -0.225 0.000 0.952 466 L HN 0.157 nan 8.230 nan 0.000 0.455 467 A N -1.483 121.224 122.820 -0.188 0.000 2.182 467 A HA 0.070 4.390 4.320 0.000 0.000 0.222 467 A C 1.709 179.193 177.584 -0.167 0.000 1.904 467 A CA 0.340 52.243 52.037 -0.224 0.000 0.808 467 A CB -0.952 17.752 19.000 -0.493 0.000 1.404 467 A HN 0.263 nan 8.150 nan 0.000 0.587 468 Y N 1.030 121.319 120.300 -0.018 0.000 2.181 468 Y HA -0.064 4.486 4.550 0.000 0.000 0.288 468 Y C 2.773 178.622 175.900 -0.085 0.000 1.146 468 Y CA 0.760 58.832 58.100 -0.046 0.000 1.164 468 Y CB -1.367 37.065 38.460 -0.046 0.000 0.982 468 Y HN 0.335 nan 8.280 nan 0.000 0.515 469 G N 0.196 109.010 108.800 0.023 0.000 2.421 469 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 469 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 469 G C 1.741 176.656 174.900 0.026 0.000 1.171 469 G CA 1.287 46.335 45.100 -0.088 0.000 0.775 469 G HN 0.418 nan 8.290 nan 0.000 0.543 470 I N 1.264 121.817 120.570 -0.029 0.000 2.315 470 I HA -0.111 4.059 4.170 0.000 0.000 0.248 470 I C 3.273 179.337 176.117 -0.088 0.000 1.117 470 I CA 0.817 61.974 61.300 -0.237 0.000 1.404 470 I CB -0.221 37.503 38.000 -0.461 0.000 1.071 470 I HN 0.246 nan 8.210 nan 0.000 0.419 471 A N 1.201 124.008 122.820 -0.022 0.000 1.902 471 A HA -0.164 4.156 4.320 0.000 0.000 0.217 471 A C 2.295 179.885 177.584 0.011 0.000 1.181 471 A CA 1.453 53.500 52.037 0.016 0.000 0.623 471 A CB -0.739 18.290 19.000 0.049 0.000 0.818 471 A HN 0.366 nan 8.150 nan 0.000 0.443 472 I N -0.607 119.959 120.570 -0.007 0.000 2.252 472 I HA -0.221 3.949 4.170 0.000 0.000 0.245 472 I C 2.193 178.339 176.117 0.048 0.000 1.102 472 I CA 1.810 63.084 61.300 -0.042 0.000 1.385 472 I CB -0.370 37.593 38.000 -0.063 0.000 1.064 472 I HN 0.314 nan 8.210 nan 0.000 0.414 473 D N 0.249 120.709 120.400 0.099 0.000 2.178 473 D HA -0.184 4.457 4.640 0.000 0.000 0.201 473 D C 2.065 178.470 176.300 0.176 0.000 0.980 473 D CA 1.013 55.121 54.000 0.180 0.000 0.842 473 D CB 0.160 41.136 40.800 0.294 0.000 0.948 473 D HN 0.179 nan 8.370 nan 0.000 0.472 474 Q N -0.753 119.131 119.800 0.140 0.000 2.403 474 Q HA 0.165 4.505 4.340 0.000 0.000 0.203 474 Q C 1.242 177.333 176.000 0.152 0.000 0.932 474 Q CA 0.742 56.630 55.803 0.142 0.000 0.945 474 Q CB 0.738 29.544 28.738 0.113 0.000 1.045 474 Q HN 0.383 nan 8.270 nan 0.000 0.511 475 G N 1.222 110.126 108.800 0.173 0.000 2.176 475 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 475 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 475 G C 0.575 175.673 174.900 0.330 0.000 1.024 475 G CA 0.389 45.659 45.100 0.282 0.000 0.755 475 G HN 0.402 nan 8.290 nan 0.000 0.507 476 L N -0.935 120.397 121.223 0.181 0.000 2.567 476 L HA 0.511 4.851 4.340 0.000 0.000 0.225 476 L C 1.341 178.262 176.870 0.085 0.000 1.119 476 L CA 0.986 55.926 54.840 0.168 0.000 0.871 476 L CB -0.140 41.978 42.059 0.099 0.000 1.036 476 L HN 0.670 nan 8.230 nan 0.000 0.459 477 M N -2.865 116.610 119.600 -0.208 0.000 2.790 477 M HA 0.686 5.166 4.480 0.000 0.000 0.272 477 M C -0.927 174.572 176.300 -1.334 0.000 1.168 477 M CA -0.668 54.266 55.300 -0.609 0.000 0.829 477 M CB 1.557 34.016 32.600 -0.236 0.000 1.675 477 M HN -0.173 nan 8.290 nan 0.000 0.505 478 G N 0.043 107.923 108.800 -1.534 0.000 2.788 478 G HA2 0.541 4.502 3.960 0.000 0.000 0.293 478 G HA3 0.541 4.502 3.960 0.000 0.000 0.293 478 G C 0.390 174.949 174.900 -0.569 0.000 1.305 478 G CA -0.256 43.952 45.100 -1.487 0.000 1.005 478 G HN 1.106 nan 8.290 nan 0.000 0.496 479 S N -0.931 114.570 115.700 -0.332 0.000 2.419 479 S HA -0.072 4.398 4.470 0.000 0.000 0.235 479 S C 0.994 175.503 174.600 -0.152 0.000 1.019 479 S CA 1.632 59.734 58.200 -0.162 0.000 0.982 479 S CB 0.010 63.197 63.200 -0.022 0.000 0.789 479 S HN 0.438 nan 8.310 nan 0.000 0.490 480 E N 1.340 121.459 120.200 -0.134 0.000 2.558 480 E HA 0.259 4.609 4.350 0.000 0.000 0.205 480 E C -0.264 176.317 176.600 -0.031 0.000 1.006 480 E CA -0.051 56.302 56.400 -0.079 0.000 0.961 480 E CB 0.422 30.081 29.700 -0.067 0.000 1.044 480 E HN 0.419 nan 8.360 nan 0.000 0.465 481 T N 1.879 116.398 114.554 -0.058 0.000 2.903 481 T HA 0.110 4.460 4.350 0.000 0.000 0.314 481 T C 0.688 175.391 174.700 0.006 0.000 1.078 481 T CA 0.105 62.211 62.100 0.009 0.000 1.114 481 T CB 0.725 69.557 68.868 -0.061 0.000 0.987 481 T HN -0.035 nan 8.240 nan 0.000 0.548 482 I N 3.249 123.861 120.570 0.070 0.000 2.385 482 I HA 0.416 4.586 4.170 0.000 0.000 0.294 482 I C -0.173 175.947 176.117 0.005 0.000 0.988 482 I CA -0.555 60.777 61.300 0.053 0.000 1.265 482 I CB 1.033 39.138 38.000 0.176 0.000 1.388 482 I HN 0.434 nan 8.210 nan 0.000 0.480 483 L N 3.698 124.900 121.223 -0.035 0.000 2.354 483 L HA 0.428 4.768 4.340 0.000 0.000 0.264 483 L C 0.257 177.075 176.870 -0.088 0.000 1.008 483 L CA -0.497 54.321 54.840 -0.037 0.000 0.819 483 L CB 1.715 43.806 42.059 0.053 0.000 1.339 483 L HN 0.525 nan 8.230 nan 0.000 0.420 484 S N 0.631 116.265 115.700 -0.110 0.000 2.513 484 S HA 0.246 4.716 4.470 0.000 0.000 0.276 484 S C 0.332 174.967 174.600 0.057 0.000 1.254 484 S CA -0.321 57.830 58.200 -0.082 0.000 1.053 484 S CB 0.130 63.177 63.200 -0.255 0.000 0.958 484 S HN 0.765 nan 8.310 nan 0.000 0.491 485 N N 3.668 122.299 118.700 -0.114 0.000 2.235 485 N HA 0.092 4.832 4.740 0.000 0.000 0.231 485 N C -1.037 174.336 175.510 -0.228 0.000 1.177 485 N CA -0.258 52.657 53.050 -0.226 0.000 0.874 485 N CB 0.195 38.297 38.487 -0.641 0.000 1.097 485 N HN 0.607 nan 8.380 nan 0.000 0.518 486 Y N 1.761 121.980 120.300 -0.136 0.000 2.480 486 Y HA 0.150 4.700 4.550 0.000 0.000 0.338 486 Y C -1.797 174.085 175.900 -0.030 0.000 1.220 486 Y CA -1.061 56.971 58.100 -0.113 0.000 1.430 486 Y CB 0.149 38.538 38.460 -0.119 0.000 1.311 486 Y HN 0.162 nan 8.280 nan 0.000 0.575 487 P HA -0.005 nan 4.420 nan 0.000 0.265 487 P C -0.432 176.917 177.300 0.082 0.000 1.187 487 P CA 0.447 63.580 63.100 0.054 0.000 0.766 487 P CB 0.647 32.370 31.700 0.038 0.000 0.820 488 T N 1.906 116.451 114.554 -0.016 0.000 2.830 488 T HA 0.366 4.716 4.350 0.000 0.000 0.322 488 T C -1.479 173.067 174.700 -0.257 0.000 1.501 488 T CA -0.767 61.303 62.100 -0.050 0.000 1.036 488 T CB 0.613 69.513 68.868 0.053 0.000 1.379 488 T HN 0.176 nan 8.240 nan 0.000 0.493 489 N N 1.085 119.640 118.700 -0.242 0.000 2.362 489 N HA 0.576 5.316 4.740 0.000 0.000 0.299 489 N C -0.694 174.586 175.510 -0.385 0.000 1.170 489 N CA -0.509 52.361 53.050 -0.300 0.000 0.825 489 N CB 0.828 39.257 38.487 -0.098 0.000 1.299 489 N HN 0.396 nan 8.380 nan 0.000 0.502 490 F N 0.909 120.729 119.950 -0.217 0.000 2.426 490 F HA 0.195 4.722 4.527 0.000 0.000 0.309 490 F C 1.923 177.678 175.800 -0.076 0.000 1.246 490 F CA -0.345 57.538 58.000 -0.194 0.000 1.229 490 F CB 0.080 38.998 39.000 -0.138 0.000 1.255 490 F HN 0.615 nan 8.300 nan 0.000 0.558 491 A N 0.874 123.822 122.820 0.213 0.000 2.024 491 A HA -0.228 4.092 4.320 0.000 0.000 0.220 491 A C 1.629 179.271 177.584 0.096 0.000 1.164 491 A CA 1.806 53.920 52.037 0.129 0.000 0.643 491 A CB -1.129 17.941 19.000 0.117 0.000 0.806 491 A HN 0.753 nan 8.150 nan 0.000 0.451 492 N N -1.343 117.418 118.700 0.103 0.000 2.383 492 N HA 0.264 5.004 4.740 0.000 0.000 0.192 492 N C 1.003 176.554 175.510 0.068 0.000 1.141 492 N CA 1.133 54.224 53.050 0.069 0.000 0.851 492 N CB -0.246 38.268 38.487 0.046 0.000 0.976 492 N HN 0.724 nan 8.380 nan 0.000 0.465 493 G N -0.382 108.463 108.800 0.075 0.000 2.217 493 G HA2 -0.301 3.659 3.960 0.000 0.000 0.246 493 G HA3 -0.301 3.659 3.960 0.000 0.000 0.246 493 G C -0.343 174.587 174.900 0.051 0.000 0.990 493 G CA -0.081 45.050 45.100 0.051 0.000 0.627 493 G HN 0.547 nan 8.290 nan 0.000 0.522 494 N N 3.033 121.791 118.700 0.097 0.000 2.497 494 N HA 0.401 5.141 4.740 0.000 0.000 0.268 494 N C -2.296 173.250 175.510 0.059 0.000 1.171 494 N CA -0.923 52.193 53.050 0.110 0.000 0.948 494 N CB 1.276 39.867 38.487 0.173 0.000 1.069 494 N HN 0.217 nan 8.380 nan 0.000 0.460 495 P HA 0.070 nan 4.420 nan 0.000 0.271 495 P C -0.481 176.700 177.300 -0.198 0.000 1.218 495 P CA 0.150 63.182 63.100 -0.114 0.000 0.780 495 P CB 0.972 32.645 31.700 -0.045 0.000 0.901 496 I N 3.698 123.998 120.570 -0.450 0.000 2.379 496 I HA 0.144 4.314 4.170 0.000 0.000 0.290 496 I C 0.990 177.028 176.117 -0.131 0.000 1.063 496 I CA -0.035 60.953 61.300 -0.520 0.000 1.351 496 I CB 0.151 37.644 38.000 -0.845 0.000 1.410 496 I HN 0.146 nan 8.210 nan 0.000 0.505 497 M N 6.543 126.154 119.600 0.019 0.000 2.573 497 M HA 0.320 4.800 4.480 0.000 0.000 0.309 497 M C -0.826 175.600 176.300 0.209 0.000 1.202 497 M CA -0.702 54.665 55.300 0.111 0.000 0.975 497 M CB 1.512 34.165 32.600 0.088 0.000 1.600 497 M HN 0.416 nan 8.290 nan 0.000 0.479 498 Y N 0.995 121.354 120.300 0.097 0.000 2.475 498 Y HA 0.517 5.067 4.550 0.000 0.000 0.343 498 Y C 0.173 176.079 175.900 0.009 0.000 1.068 498 Y CA 0.364 58.499 58.100 0.059 0.000 1.307 498 Y CB 0.363 38.898 38.460 0.125 0.000 1.097 498 Y HN 1.036 nan 8.280 nan 0.000 0.530 499 A N 3.503 126.178 122.820 -0.241 0.000 5.369 499 A HA -0.354 3.966 4.320 0.000 0.000 0.298 499 A C 0.683 178.245 177.584 -0.036 0.000 2.000 499 A CA 1.537 53.453 52.037 -0.201 0.000 0.716 499 A CB -1.469 17.347 19.000 -0.307 0.000 1.248 499 A HN 0.730 nan 8.150 nan 0.000 0.365 500 N N 0.522 119.221 118.700 -0.001 0.000 2.268 500 N HA 0.217 4.957 4.740 0.000 0.000 0.204 500 N C 0.094 175.661 175.510 0.093 0.000 1.124 500 N CA 0.966 54.039 53.050 0.039 0.000 0.838 500 N CB 0.467 38.968 38.487 0.023 0.000 0.994 500 N HN 0.724 nan 8.380 nan 0.000 0.489 501 S N 0.284 116.087 115.700 0.171 0.000 2.480 501 S HA 0.268 4.738 4.470 0.000 0.000 0.286 501 S C 0.948 175.685 174.600 0.227 0.000 1.180 501 S CA -0.507 57.839 58.200 0.243 0.000 1.075 501 S CB 1.264 64.730 63.200 0.444 0.000 0.996 501 S HN 0.037 nan 8.310 nan 0.000 0.487 502 K N 2.872 123.353 120.400 0.135 0.000 2.404 502 K HA 0.315 4.635 4.320 0.000 0.000 0.194 502 K C 0.855 177.483 176.600 0.046 0.000 1.023 502 K CA 0.342 56.676 56.287 0.078 0.000 1.094 502 K CB 0.184 32.706 32.500 0.036 0.000 0.841 502 K HN 0.883 nan 8.250 nan 0.000 0.523 503 G N 0.162 108.988 108.800 0.044 0.000 2.371 503 G HA2 -0.157 3.803 3.960 0.000 0.000 0.663 503 G HA3 -0.157 3.803 3.960 0.000 0.000 0.663 503 G C 0.030 174.735 174.900 -0.326 0.000 1.311 503 G CA -0.362 44.633 45.100 -0.175 0.000 0.985 503 G HN 0.061 nan 8.290 nan 0.000 0.566 504 T N -2.975 111.233 114.554 -0.577 0.000 2.639 504 T HA 0.842 5.192 4.350 0.000 0.000 0.156 504 T C 1.186 175.423 174.700 -0.771 0.000 0.817 504 T CA 1.084 62.838 62.100 -0.578 0.000 0.914 504 T CB 0.837 69.303 68.868 -0.669 0.000 2.461 504 T HN 2.335 nan 8.240 nan 0.000 0.367 505 G N 0.944 109.205 108.800 -0.898 0.000 3.039 505 G HA2 0.563 4.524 3.960 0.000 0.000 0.202 505 G HA3 0.563 4.524 3.960 0.000 0.000 0.202 505 G C -0.938 173.481 174.900 -0.802 0.000 1.151 505 G CA -0.865 43.419 45.100 -1.360 0.000 0.836 505 G HN 0.480 nan 8.290 nan 0.000 0.598 506 M N 1.289 120.600 119.600 -0.483 0.000 2.243 506 M HA 0.514 4.994 4.480 0.000 0.000 0.341 506 M C 0.182 176.336 176.300 -0.244 0.000 1.130 506 M CA 0.290 55.456 55.300 -0.222 0.000 1.162 506 M CB 0.341 32.904 32.600 -0.061 0.000 1.497 506 M HN 0.722 nan 8.290 nan 0.000 0.456 507 M N -0.064 119.423 119.600 -0.187 0.000 2.603 507 M HA 0.551 5.031 4.480 0.000 0.000 0.275 507 M C -0.387 175.852 176.300 -0.103 0.000 1.226 507 M CA -0.959 54.237 55.300 -0.172 0.000 0.870 507 M CB 1.829 34.277 32.600 -0.253 0.000 1.716 507 M HN 0.635 nan 8.290 nan 0.000 0.482 508 T N -0.554 113.950 114.554 -0.084 0.000 2.828 508 T HA 0.292 4.642 4.350 0.000 0.000 0.290 508 T C 0.802 175.449 174.700 -0.088 0.000 1.019 508 T CA -0.662 61.397 62.100 -0.069 0.000 1.031 508 T CB 1.083 69.916 68.868 -0.059 0.000 1.001 508 T HN 0.754 nan 8.240 nan 0.000 0.531 509 L N 1.999 123.148 121.223 -0.123 0.000 2.083 509 L HA 0.157 4.498 4.340 0.000 0.000 0.209 509 L C 2.481 179.242 176.870 -0.182 0.000 1.083 509 L CA 2.411 57.118 54.840 -0.222 0.000 0.752 509 L CB -1.473 40.424 42.059 -0.270 0.000 0.899 509 L HN 0.968 nan 8.230 nan 0.000 0.433 510 G N -1.053 107.686 108.800 -0.102 0.000 2.446 510 G HA2 -0.342 3.618 3.960 0.000 0.000 0.217 510 G HA3 -0.342 3.618 3.960 0.000 0.000 0.217 510 G C 1.519 176.433 174.900 0.024 0.000 1.168 510 G CA 0.817 45.892 45.100 -0.042 0.000 0.771 510 G HN 0.551 nan 8.290 nan 0.000 0.551 511 E N 0.353 120.577 120.200 0.041 0.000 2.072 511 E HA -0.014 4.336 4.350 0.000 0.000 0.191 511 E C 2.817 179.551 176.600 0.224 0.000 0.985 511 E CA 0.868 57.350 56.400 0.138 0.000 0.801 511 E CB -0.226 29.493 29.700 0.032 0.000 0.750 511 E HN 0.341 nan 8.360 nan 0.000 0.452 512 A N 0.900 123.788 122.820 0.114 0.000 1.908 512 A HA -0.172 4.148 4.320 0.000 0.000 0.218 512 A C 2.159 179.854 177.584 0.184 0.000 1.181 512 A CA 1.152 53.302 52.037 0.188 0.000 0.627 512 A CB -0.585 18.441 19.000 0.043 0.000 0.818 512 A HN 0.314 nan 8.150 nan 0.000 0.445 513 L N -0.799 120.450 121.223 0.045 0.000 2.095 513 L HA -0.151 4.189 4.340 0.000 0.000 0.204 513 L C 2.359 179.294 176.870 0.109 0.000 1.080 513 L CA 1.310 56.188 54.840 0.063 0.000 0.759 513 L CB -0.522 41.513 42.059 -0.040 0.000 0.914 513 L HN 0.507 nan 8.230 nan 0.000 0.439 514 N N -1.026 117.749 118.700 0.125 0.000 2.104 514 N HA -0.231 4.509 4.740 0.000 0.000 0.190 514 N C 1.582 177.111 175.510 0.030 0.000 1.024 514 N CA 1.338 54.442 53.050 0.090 0.000 0.853 514 N CB -0.067 38.498 38.487 0.130 0.000 1.008 514 N HN 0.240 nan 8.380 nan 0.000 0.424 515 Y N 0.115 120.411 120.300 -0.007 0.000 2.490 515 Y HA 0.147 4.697 4.550 0.000 0.000 0.285 515 Y C 1.234 177.045 175.900 -0.149 0.000 1.117 515 Y CA 0.090 58.093 58.100 -0.161 0.000 1.262 515 Y CB 0.229 38.406 38.460 -0.473 0.000 1.043 515 Y HN -0.149 nan 8.280 nan 0.000 0.553 516 S N -0.717 115.061 115.700 0.130 0.000 3.812 516 S HA -0.206 4.265 4.470 0.000 0.000 0.341 516 S C -0.298 174.415 174.600 0.189 0.000 1.057 516 S CA -0.196 58.117 58.200 0.188 0.000 1.015 516 S CB -1.678 61.632 63.200 0.183 0.000 0.893 516 S HN 0.470 nan 8.310 nan 0.000 0.476 517 W N 1.821 123.142 121.300 0.035 0.000 2.170 517 W HA 0.264 4.924 4.660 0.000 0.000 0.342 517 W C 1.506 178.082 176.519 0.095 0.000 1.294 517 W CA -0.204 57.050 57.345 -0.151 0.000 1.246 517 W CB 0.253 29.573 29.460 -0.234 0.000 1.156 517 W HN 0.304 nan 8.180 nan 0.000 0.572 518 N N 1.631 120.575 118.700 0.407 0.000 2.305 518 N HA -0.058 4.682 4.740 0.000 0.000 0.179 518 N C 1.729 177.376 175.510 0.227 0.000 1.019 518 N CA 0.942 54.167 53.050 0.292 0.000 0.869 518 N CB -0.148 38.493 38.487 0.257 0.000 1.000 518 N HN 0.449 nan 8.380 nan 0.000 0.431 519 I N 1.779 122.463 120.570 0.189 0.000 2.208 519 I HA -0.196 3.974 4.170 0.000 0.000 0.245 519 I C -0.764 175.529 176.117 0.293 0.000 1.097 519 I CA 1.402 62.777 61.300 0.126 0.000 1.363 519 I CB -1.259 36.800 38.000 0.099 0.000 1.051 519 I HN 0.054 nan 8.210 nan 0.000 0.413 520 P HA -0.141 nan 4.420 nan 0.000 0.218 520 P C 1.412 178.947 177.300 0.391 0.000 1.149 520 P CA 1.626 64.961 63.100 0.392 0.000 0.817 520 P CB 0.016 31.901 31.700 0.309 0.000 0.785 521 A N -1.218 121.786 122.820 0.307 0.000 1.897 521 A HA -0.212 4.108 4.320 0.000 0.000 0.215 521 A C 2.257 179.906 177.584 0.108 0.000 1.181 521 A CA 1.315 53.404 52.037 0.088 0.000 0.620 521 A CB -1.881 17.145 19.000 0.043 0.000 0.821 521 A HN 0.177 nan 8.150 nan 0.000 0.443 522 Y N -0.868 119.444 120.300 0.020 0.000 2.097 522 Y HA -0.280 4.270 4.550 0.000 0.000 0.282 522 Y C 2.116 178.007 175.900 -0.015 0.000 1.152 522 Y CA 1.891 59.960 58.100 -0.052 0.000 1.136 522 Y CB -0.670 37.636 38.460 -0.258 0.000 0.975 522 Y HN 0.435 nan 8.280 nan 0.000 0.498 523 W N 0.319 121.577 121.300 -0.070 0.000 2.363 523 W HA -0.172 4.488 4.660 0.000 0.000 0.296 523 W C 2.527 178.979 176.519 -0.112 0.000 1.212 523 W CA 1.582 58.819 57.345 -0.181 0.000 1.260 523 W CB -0.597 28.867 29.460 0.006 0.000 1.131 523 W HN -0.041 nan 8.180 nan 0.000 0.530 524 T N -0.568 114.114 114.554 0.214 0.000 2.746 524 T HA -0.303 4.047 4.350 0.000 0.000 0.267 524 T C 1.345 176.093 174.700 0.079 0.000 1.039 524 T CA 1.567 63.748 62.100 0.136 0.000 1.142 524 T CB -0.719 68.209 68.868 0.100 0.000 0.866 524 T HN 0.131 nan 8.240 nan 0.000 0.444 525 Y N 2.174 122.423 120.300 -0.086 0.000 2.242 525 Y HA 0.007 4.557 4.550 0.000 0.000 0.291 525 Y C 2.622 178.473 175.900 -0.082 0.000 1.137 525 Y CA 0.911 58.958 58.100 -0.088 0.000 1.181 525 Y CB -0.297 38.110 38.460 -0.089 0.000 0.989 525 Y HN -0.028 nan 8.280 nan 0.000 0.527 526 R N 0.280 120.668 120.500 -0.188 0.000 2.081 526 R HA -0.229 4.111 4.340 0.000 0.000 0.235 526 R C 2.398 178.615 176.300 -0.138 0.000 1.131 526 R CA 1.928 57.885 56.100 -0.237 0.000 0.960 526 R CB -0.532 29.611 30.300 -0.262 0.000 0.856 526 R HN 0.523 nan 8.270 nan 0.000 0.436 527 M N 0.677 120.249 119.600 -0.046 0.000 2.117 527 M HA -0.163 4.317 4.480 0.000 0.000 0.262 527 M C 1.964 178.230 176.300 -0.056 0.000 1.065 527 M CA 1.556 56.848 55.300 -0.013 0.000 1.114 527 M CB -0.042 32.581 32.600 0.037 0.000 1.361 527 M HN 0.214 nan 8.290 nan 0.000 0.408 528 L N -0.275 120.889 121.223 -0.098 0.000 2.046 528 L HA -0.220 4.120 4.340 0.000 0.000 0.208 528 L C 2.646 179.419 176.870 -0.161 0.000 1.077 528 L CA 1.466 56.241 54.840 -0.107 0.000 0.747 528 L CB -0.759 41.241 42.059 -0.098 0.000 0.896 528 L HN 0.339 nan 8.230 nan 0.000 0.432 529 R N -0.027 120.297 120.500 -0.293 0.000 2.092 529 R HA -0.136 4.205 4.340 0.000 0.000 0.231 529 R C 2.160 178.386 176.300 -0.123 0.000 1.119 529 R CA 1.138 57.091 56.100 -0.244 0.000 0.970 529 R CB -0.194 29.901 30.300 -0.343 0.000 0.864 529 R HN 0.471 nan 8.270 nan 0.000 0.440 530 E N 0.445 120.588 120.200 -0.096 0.000 2.110 530 E HA -0.153 4.197 4.350 0.000 0.000 0.193 530 E C 1.110 177.693 176.600 -0.027 0.000 0.988 530 E CA 1.096 57.471 56.400 -0.043 0.000 0.804 530 E CB -0.080 29.609 29.700 -0.019 0.000 0.745 530 E HN 0.350 nan 8.360 nan 0.000 0.458 531 N N -0.519 118.164 118.700 -0.028 0.000 2.398 531 N HA 0.049 4.789 4.740 0.000 0.000 0.188 531 N C 0.514 176.018 175.510 -0.010 0.000 1.122 531 N CA 0.649 53.694 53.050 -0.007 0.000 0.866 531 N CB 0.909 39.402 38.487 0.009 0.000 0.970 531 N HN 0.206 nan 8.380 nan 0.000 0.462 532 G N 0.079 108.862 108.800 -0.029 0.000 2.249 532 G HA2 -0.271 3.689 3.960 0.000 0.000 0.273 532 G HA3 -0.271 3.689 3.960 0.000 0.000 0.273 532 G C -0.050 174.842 174.900 -0.014 0.000 1.036 532 G CA 0.107 45.191 45.100 -0.027 0.000 0.824 532 G HN 0.180 nan 8.290 nan 0.000 0.504 533 V N 0.342 120.250 119.914 -0.010 0.000 2.655 533 V HA 0.208 4.328 4.120 0.000 0.000 0.300 533 V C 1.021 177.133 176.094 0.030 0.000 1.044 533 V CA 0.368 62.687 62.300 0.031 0.000 1.095 533 V CB 1.535 33.386 31.823 0.046 0.000 0.952 533 V HN 0.418 nan 8.190 nan 0.000 0.485 534 D N 4.049 124.483 120.400 0.057 0.000 2.608 534 D HA 0.108 4.748 4.640 0.000 0.000 0.224 534 D C 0.979 177.335 176.300 0.093 0.000 1.123 534 D CA 0.075 54.084 54.000 0.014 0.000 1.030 534 D CB 0.495 41.278 40.800 -0.028 0.000 1.093 534 D HN 0.266 nan 8.370 nan 0.000 0.497 535 V N 2.922 122.876 119.914 0.067 0.000 2.332 535 V HA -0.245 3.875 4.120 0.000 0.000 0.248 535 V C 2.518 178.631 176.094 0.031 0.000 1.055 535 V CA 1.712 64.092 62.300 0.132 0.000 1.038 535 V CB -0.487 31.471 31.823 0.226 0.000 0.651 535 V HN 0.505 nan 8.190 nan 0.000 0.450 536 K N 0.342 120.528 120.400 -0.356 0.000 2.103 536 K HA -0.182 4.138 4.320 0.000 0.000 0.207 536 K C 2.151 178.677 176.600 -0.123 0.000 1.048 536 K CA 1.720 57.698 56.287 -0.515 0.000 0.930 536 K CB -0.613 31.427 32.500 -0.765 0.000 0.716 536 K HN 0.501 nan 8.250 nan 0.000 0.444 537 G N -0.015 108.726 108.800 -0.098 0.000 2.446 537 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 537 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 537 G C 1.164 175.999 174.900 -0.109 0.000 1.168 537 G CA 1.036 46.068 45.100 -0.113 0.000 0.771 537 G HN 0.330 nan 8.290 nan 0.000 0.551 538 Y N 0.253 120.480 120.300 -0.121 0.000 2.114 538 Y HA -0.122 4.428 4.550 0.000 0.000 0.284 538 Y C 3.195 179.037 175.900 -0.096 0.000 1.143 538 Y CA 1.522 59.520 58.100 -0.170 0.000 1.135 538 Y CB -0.152 38.192 38.460 -0.192 0.000 0.980 538 Y HN 0.044 nan 8.280 nan 0.000 0.499 539 M N -0.206 119.507 119.600 0.189 0.000 2.117 539 M HA -0.201 4.279 4.480 0.000 0.000 0.262 539 M C 1.881 178.316 176.300 0.225 0.000 1.065 539 M CA 1.548 56.984 55.300 0.227 0.000 1.114 539 M CB -1.195 31.546 32.600 0.235 0.000 1.361 539 M HN 0.362 nan 8.290 nan 0.000 0.408 540 E N 0.293 120.563 120.200 0.117 0.000 2.204 540 E HA -0.149 4.201 4.350 0.000 0.000 0.194 540 E C 1.911 178.468 176.600 -0.070 0.000 0.989 540 E CA 0.753 57.183 56.400 0.049 0.000 0.824 540 E CB -0.050 29.662 29.700 0.020 0.000 0.756 540 E HN 0.522 nan 8.360 nan 0.000 0.477 541 K N -0.056 120.265 120.400 -0.132 0.000 2.283 541 K HA -0.016 4.305 4.320 0.000 0.000 0.202 541 K C 1.608 177.838 176.600 -0.617 0.000 1.048 541 K CA 0.781 56.902 56.287 -0.276 0.000 0.948 541 K CB 0.104 32.454 32.500 -0.249 0.000 0.742 541 K HN 0.136 nan 8.250 nan 0.000 0.458 542 M N -0.805 118.529 119.600 -0.443 0.000 2.371 542 M HA 0.126 4.606 4.480 0.000 0.000 0.246 542 M C 0.614 176.688 176.300 -0.378 0.000 1.103 542 M CA 0.225 55.141 55.300 -0.640 0.000 1.010 542 M CB 1.185 33.810 32.600 0.041 0.000 1.457 542 M HN 0.346 nan 8.290 nan 0.000 0.486 543 G N 0.272 108.934 108.800 -0.230 0.000 2.157 543 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 543 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 543 G C -0.293 174.555 174.900 -0.087 0.000 0.979 543 G CA -0.391 44.653 45.100 -0.095 0.000 0.650 543 G HN 0.463 nan 8.290 nan 0.000 0.529 544 Y N 1.025 121.350 120.300 0.042 0.000 2.359 544 Y HA 0.474 5.024 4.550 0.000 0.000 0.330 544 Y C 1.013 176.947 175.900 0.057 0.000 1.143 544 Y CA 0.011 58.145 58.100 0.056 0.000 1.318 544 Y CB 0.802 39.300 38.460 0.063 0.000 1.234 544 Y HN 0.195 nan 8.280 nan 0.000 0.522 545 E N 4.686 125.004 120.200 0.197 0.000 2.183 545 E HA 0.382 4.732 4.350 0.000 0.000 0.250 545 E C -1.147 175.504 176.600 0.085 0.000 0.901 545 E CA -0.206 56.270 56.400 0.128 0.000 0.741 545 E CB 0.914 30.660 29.700 0.078 0.000 1.182 545 E HN 0.493 nan 8.360 nan 0.000 0.425 546 I N 4.681 125.294 120.570 0.071 0.000 2.382 546 I HA 0.214 4.384 4.170 0.000 0.000 0.286 546 I C -1.240 174.863 176.117 -0.024 0.000 1.002 546 I CA -1.866 59.372 61.300 -0.104 0.000 1.135 546 I CB 1.696 39.418 38.000 -0.464 0.000 1.288 546 I HN 0.368 nan 8.210 nan 0.000 0.448 547 P HA -0.058 nan 4.420 nan 0.000 0.222 547 P C 0.158 177.490 177.300 0.054 0.000 1.153 547 P CA 1.142 64.260 63.100 0.029 0.000 0.798 547 P CB 0.550 32.254 31.700 0.007 0.000 0.796 548 E N -1.335 118.853 120.200 -0.021 0.000 2.281 548 E HA 0.235 4.585 4.350 0.000 0.000 0.266 548 E C -0.749 175.830 176.600 -0.034 0.000 0.893 548 E CA -0.651 55.772 56.400 0.038 0.000 0.798 548 E CB 0.544 30.253 29.700 0.014 0.000 1.245 548 E HN -0.154 nan 8.360 nan 0.000 0.410 549 Y N 1.926 122.261 120.300 0.057 0.000 2.500 549 Y HA 0.305 4.855 4.550 0.000 0.000 0.270 549 Y C 1.662 177.666 175.900 0.174 0.000 1.134 549 Y CA 0.576 58.744 58.100 0.113 0.000 1.293 549 Y CB 1.039 39.585 38.460 0.144 0.000 1.063 549 Y HN 0.635 nan 8.280 nan 0.000 0.534 550 G N 1.313 110.247 108.800 0.224 0.000 3.343 550 G HA2 0.406 4.366 3.960 0.000 0.000 0.264 550 G HA3 0.406 4.366 3.960 0.000 0.000 0.264 550 G C -0.305 174.670 174.900 0.125 0.000 0.884 550 G CA -0.031 45.169 45.100 0.167 0.000 1.916 550 G HN 0.172 nan 8.290 nan 0.000 0.618 551 I N -0.048 120.615 120.570 0.155 0.000 2.534 551 I HA 0.185 4.355 4.170 0.000 0.000 0.288 551 I C 0.737 176.940 176.117 0.144 0.000 1.077 551 I CA -0.645 60.701 61.300 0.078 0.000 1.051 551 I CB 2.504 40.492 38.000 -0.019 0.000 1.234 551 I HN 0.276 nan 8.210 nan 0.000 0.425 552 E N 2.232 122.516 120.200 0.139 0.000 2.118 552 E HA -0.185 4.165 4.350 0.000 0.000 0.195 552 E C 1.496 178.279 176.600 0.305 0.000 0.992 552 E CA 1.760 58.334 56.400 0.291 0.000 0.804 552 E CB 0.102 30.009 29.700 0.345 0.000 0.741 552 E HN 0.717 nan 8.360 nan 0.000 0.458 553 S N 0.145 115.894 115.700 0.082 0.000 2.634 553 S HA 0.073 4.543 4.470 0.000 0.000 0.221 553 S C 1.586 176.157 174.600 -0.048 0.000 0.952 553 S CA -0.296 57.939 58.200 0.059 0.000 0.930 553 S CB 0.151 63.306 63.200 -0.075 0.000 0.780 553 S HN 0.061 nan 8.310 nan 0.000 0.498 554 L N 2.587 123.733 121.223 -0.127 0.000 2.043 554 L HA 0.049 4.389 4.340 0.000 0.000 0.212 554 L C -1.141 175.520 176.870 -0.348 0.000 1.075 554 L CA 1.846 56.501 54.840 -0.308 0.000 0.752 554 L CB -1.196 40.548 42.059 -0.525 0.000 0.891 554 L HN 0.197 nan 8.230 nan 0.000 0.432 555 P HA -0.116 nan 4.420 nan 0.000 0.222 555 P C 1.174 178.392 177.300 -0.136 0.000 1.147 555 P CA 1.371 64.314 63.100 -0.261 0.000 0.790 555 P CB -0.018 31.580 31.700 -0.169 0.000 0.780 556 M N -2.084 117.476 119.600 -0.068 0.000 2.453 556 M HA 0.359 4.839 4.480 0.000 0.000 0.239 556 M C 1.161 177.429 176.300 -0.053 0.000 1.151 556 M CA 0.403 55.694 55.300 -0.014 0.000 0.989 556 M CB -0.698 31.938 32.600 0.061 0.000 1.548 556 M HN -0.018 nan 8.290 nan 0.000 0.479 557 G N -0.603 108.124 108.800 -0.122 0.000 2.157 557 G HA2 -0.178 3.782 3.960 0.000 0.000 0.248 557 G HA3 -0.178 3.782 3.960 0.000 0.000 0.248 557 G C 0.460 175.289 174.900 -0.119 0.000 0.979 557 G CA -0.283 44.732 45.100 -0.142 0.000 0.650 557 G HN 0.725 nan 8.290 nan 0.000 0.529 558 G N -0.788 107.945 108.800 -0.111 0.000 2.361 558 G HA2 0.558 4.518 3.960 0.000 0.000 0.260 558 G HA3 0.558 4.518 3.960 0.000 0.000 0.260 558 G C 1.391 176.212 174.900 -0.131 0.000 1.261 558 G CA 1.340 46.378 45.100 -0.103 0.000 0.897 558 G HN 1.858 nan 8.290 nan 0.000 0.499 559 G N 1.185 109.920 108.800 -0.109 0.000 2.143 559 G HA2 -0.246 3.714 3.960 0.000 0.000 0.249 559 G HA3 -0.246 3.714 3.960 0.000 0.000 0.249 559 G C 0.213 175.029 174.900 -0.139 0.000 0.981 559 G CA 0.417 45.447 45.100 -0.118 0.000 0.665 559 G HN 0.823 nan 8.290 nan 0.000 0.528 560 I N 0.754 121.243 120.570 -0.136 0.000 2.509 560 I HA 0.565 4.736 4.170 0.000 0.000 0.293 560 I C -0.253 175.812 176.117 -0.085 0.000 1.020 560 I CA -0.923 60.294 61.300 -0.139 0.000 1.088 560 I CB 2.032 39.908 38.000 -0.206 0.000 1.267 560 I HN 0.346 nan 8.210 nan 0.000 0.430 561 E N 6.078 126.247 120.200 -0.051 0.000 2.274 561 E HA 0.659 5.009 4.350 0.000 0.000 0.269 561 E C -1.411 175.192 176.600 0.005 0.000 0.891 561 E CA -0.794 55.596 56.400 -0.016 0.000 0.784 561 E CB 2.392 32.085 29.700 -0.011 0.000 1.225 561 E HN 0.395 nan 8.360 nan 0.000 0.412 562 V N -0.673 119.255 119.914 0.024 0.000 3.078 562 V HA 0.714 4.834 4.120 0.000 0.000 0.311 562 V C 0.144 176.296 176.094 0.098 0.000 1.138 562 V CA -0.596 61.739 62.300 0.060 0.000 1.007 562 V CB 1.381 33.251 31.823 0.078 0.000 1.045 562 V HN 0.842 nan 8.190 nan 0.000 0.432 563 T N -0.583 114.015 114.554 0.073 0.000 2.849 563 T HA 0.469 4.819 4.350 0.000 0.000 0.284 563 T C 1.071 175.868 174.700 0.162 0.000 1.004 563 T CA 0.130 62.253 62.100 0.039 0.000 1.021 563 T CB 1.458 70.313 68.868 -0.022 0.000 1.013 563 T HN 0.755 nan 8.240 nan 0.000 0.527 564 V N 1.644 121.620 119.914 0.104 0.000 2.427 564 V HA -0.097 4.023 4.120 0.000 0.000 0.248 564 V C 3.070 179.231 176.094 0.110 0.000 1.051 564 V CA 2.143 64.586 62.300 0.238 0.000 1.048 564 V CB -1.653 30.221 31.823 0.085 0.000 0.666 564 V HN 1.085 nan 8.190 nan 0.000 0.456 565 A N 0.018 122.759 122.820 -0.131 0.000 1.883 565 A HA -0.328 3.992 4.320 0.000 0.000 0.217 565 A C 2.211 179.772 177.584 -0.038 0.000 1.186 565 A CA 2.388 54.293 52.037 -0.220 0.000 0.624 565 A CB -0.597 18.096 19.000 -0.513 0.000 0.822 565 A HN 0.553 nan 8.150 nan 0.000 0.444 566 Q N -0.640 119.159 119.800 -0.002 0.000 2.079 566 Q HA -0.203 4.138 4.340 0.000 0.000 0.200 566 Q C 1.910 177.941 176.000 0.051 0.000 0.974 566 Q CA 2.343 58.139 55.803 -0.013 0.000 0.840 566 Q CB -0.702 28.001 28.738 -0.059 0.000 0.898 566 Q HN 0.841 nan 8.270 nan 0.000 0.430 567 H N -1.253 117.866 119.070 0.082 0.000 2.423 567 H HA -0.050 4.506 4.556 0.000 0.000 0.297 567 H C 1.201 176.696 175.328 0.278 0.000 1.075 567 H CA 1.428 57.604 56.048 0.214 0.000 1.342 567 H CB 0.468 30.310 29.762 0.133 0.000 1.395 567 H HN 0.361 nan 8.280 nan 0.000 0.530 568 T N 0.615 115.302 114.554 0.221 0.000 2.833 568 T HA -0.152 4.198 4.350 0.000 0.000 0.269 568 T C 1.869 176.675 174.700 0.176 0.000 1.054 568 T CA 1.087 63.289 62.100 0.169 0.000 1.135 568 T CB -0.238 68.706 68.868 0.127 0.000 0.869 568 T HN 0.375 nan 8.240 nan 0.000 0.466 569 N N 1.057 119.845 118.700 0.146 0.000 2.244 569 N HA -0.041 4.699 4.740 0.000 0.000 0.183 569 N C 2.093 177.750 175.510 0.245 0.000 1.016 569 N CA 1.289 54.435 53.050 0.161 0.000 0.866 569 N CB -0.599 37.974 38.487 0.144 0.000 0.980 569 N HN 0.477 nan 8.380 nan 0.000 0.430 570 G N -1.028 107.929 108.800 0.261 0.000 2.404 570 G HA2 -0.227 3.733 3.960 0.000 0.000 0.215 570 G HA3 -0.227 3.733 3.960 0.000 0.000 0.215 570 G C 1.247 176.214 174.900 0.112 0.000 1.174 570 G CA 0.489 45.784 45.100 0.325 0.000 0.780 570 G HN 0.337 nan 8.290 nan 0.000 0.537 571 Y N 0.625 120.954 120.300 0.049 0.000 2.373 571 Y HA -0.049 4.501 4.550 0.000 0.000 0.293 571 Y C 2.960 178.912 175.900 0.087 0.000 1.129 571 Y CA 1.207 59.321 58.100 0.023 0.000 1.226 571 Y CB -0.036 38.404 38.460 -0.033 0.000 1.000 571 Y HN 0.219 nan 8.280 nan 0.000 0.549 572 Q N 0.258 120.192 119.800 0.224 0.000 2.124 572 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 572 Q C 1.659 177.775 176.000 0.194 0.000 0.977 572 Q CA 2.168 58.089 55.803 0.196 0.000 0.850 572 Q CB -0.376 28.459 28.738 0.161 0.000 0.901 572 Q HN 0.402 nan 8.270 nan 0.000 0.429 573 T N 2.006 116.689 114.554 0.215 0.000 2.746 573 T HA -0.075 4.275 4.350 0.000 0.000 0.267 573 T C 2.029 176.831 174.700 0.170 0.000 1.039 573 T CA 1.349 63.599 62.100 0.250 0.000 1.142 573 T CB -0.194 68.894 68.868 0.367 0.000 0.866 573 T HN 0.240 nan 8.240 nan 0.000 0.444 574 L N 0.590 121.837 121.223 0.040 0.000 2.093 574 L HA -0.032 4.309 4.340 0.000 0.000 0.208 574 L C 3.020 179.883 176.870 -0.011 0.000 1.085 574 L CA 1.102 55.887 54.840 -0.092 0.000 0.755 574 L CB -0.613 41.277 42.059 -0.282 0.000 0.904 574 L HN 0.246 nan 8.230 nan 0.000 0.435 575 A N -0.123 122.744 122.820 0.078 0.000 1.930 575 A HA -0.199 4.121 4.320 0.000 0.000 0.217 575 A C 1.686 179.456 177.584 0.309 0.000 1.175 575 A CA 1.522 53.689 52.037 0.217 0.000 0.627 575 A CB -0.573 18.615 19.000 0.313 0.000 0.815 575 A HN 0.409 nan 8.150 nan 0.000 0.443 576 N N 1.131 119.966 118.700 0.225 0.000 2.623 576 N HA 0.010 4.750 4.740 0.000 0.000 0.263 576 N C -0.373 175.247 175.510 0.183 0.000 1.218 576 N CA 0.048 53.224 53.050 0.211 0.000 0.949 576 N CB -0.908 37.713 38.487 0.224 0.000 1.270 576 N HN 0.305 nan 8.380 nan 0.000 0.507 577 N N 0.171 118.977 118.700 0.176 0.000 2.721 577 N HA -0.219 4.521 4.740 0.000 0.000 0.249 577 N C 0.811 176.405 175.510 0.140 0.000 1.072 577 N CA 1.286 54.419 53.050 0.139 0.000 0.710 577 N CB -1.368 37.197 38.487 0.130 0.000 0.993 577 N HN 0.647 nan 8.380 nan 0.000 0.547 578 G N -2.767 106.132 108.800 0.165 0.000 2.195 578 G HA2 -0.314 3.646 3.960 0.000 0.000 0.246 578 G HA3 -0.314 3.646 3.960 0.000 0.000 0.246 578 G C -0.016 175.017 174.900 0.222 0.000 0.984 578 G CA 0.215 45.461 45.100 0.242 0.000 0.633 578 G HN 0.438 nan 8.290 nan 0.000 0.525 579 V N 1.637 121.651 119.914 0.166 0.000 2.364 579 V HA 0.516 4.636 4.120 0.000 0.000 0.272 579 V C 0.247 176.397 176.094 0.093 0.000 1.036 579 V CA -0.862 61.497 62.300 0.099 0.000 0.880 579 V CB 0.984 32.836 31.823 0.048 0.000 0.991 579 V HN 0.373 nan 8.190 nan 0.000 0.460 580 Y N 5.356 125.623 120.300 -0.055 0.000 2.309 580 Y HA 0.415 4.966 4.550 0.000 0.000 0.327 580 Y C 0.093 175.876 175.900 -0.195 0.000 1.172 580 Y CA -0.070 58.013 58.100 -0.028 0.000 1.280 580 Y CB 0.517 38.990 38.460 0.022 0.000 1.234 580 Y HN 0.618 nan 8.280 nan 0.000 0.512 581 H N 5.798 124.561 119.070 -0.511 0.000 2.744 581 H HA 0.145 4.701 4.556 0.000 0.000 0.339 581 H C -1.021 173.894 175.328 -0.688 0.000 1.004 581 H CA -0.759 55.063 56.048 -0.377 0.000 1.257 581 H CB 1.776 31.494 29.762 -0.072 0.000 1.552 581 H HN 0.765 nan 8.280 nan 0.000 0.522 582 Q N 3.512 123.079 119.800 -0.388 0.000 2.300 582 Q HA 0.033 4.373 4.340 0.000 0.000 0.280 582 Q C -0.118 175.975 176.000 0.155 0.000 1.033 582 Q CA -0.238 55.482 55.803 -0.138 0.000 0.903 582 Q CB 0.665 29.538 28.738 0.225 0.000 1.195 582 Q HN 0.568 nan 8.270 nan 0.000 0.386 583 K N 3.910 124.367 120.400 0.096 0.000 2.380 583 K HA 0.061 4.381 4.320 0.000 0.000 0.267 583 K C -0.559 176.162 176.600 0.202 0.000 0.990 583 K CA -0.007 56.337 56.287 0.096 0.000 0.946 583 K CB 0.459 32.990 32.500 0.052 0.000 0.937 583 K HN 0.761 nan 8.250 nan 0.000 0.491 584 H N -1.172 117.858 119.070 -0.067 0.000 3.094 584 H HA 0.154 4.710 4.556 0.000 0.000 0.335 584 H C -1.264 174.041 175.328 -0.038 0.000 1.254 584 H CA -0.949 55.058 56.048 -0.068 0.000 1.240 584 H CB 1.135 30.731 29.762 -0.277 0.000 1.936 584 H HN 0.404 nan 8.280 nan 0.000 0.536 585 V N 1.599 121.540 119.914 0.047 0.000 3.572 585 V HA 0.230 4.350 4.120 0.000 0.000 0.260 585 V C -0.119 175.991 176.094 0.026 0.000 1.324 585 V CA 0.160 62.459 62.300 -0.003 0.000 1.068 585 V CB 0.230 32.045 31.823 -0.013 0.000 0.837 585 V HN 0.542 nan 8.190 nan 0.000 0.450 586 I N 1.873 122.501 120.570 0.096 0.000 2.339 586 I HA 0.362 4.532 4.170 0.000 0.000 0.290 586 I C 1.372 177.655 176.117 0.277 0.000 0.994 586 I CA 0.559 61.937 61.300 0.131 0.000 1.191 586 I CB 1.197 39.245 38.000 0.081 0.000 1.343 586 I HN 0.336 nan 8.210 nan 0.000 0.458 587 S N 5.009 120.839 115.700 0.217 0.000 2.483 587 S HA 0.199 4.669 4.470 0.000 0.000 0.221 587 S C 0.593 175.282 174.600 0.149 0.000 1.030 587 S CA 0.015 58.339 58.200 0.205 0.000 0.925 587 S CB 0.742 64.027 63.200 0.141 0.000 0.795 587 S HN 0.684 nan 8.310 nan 0.000 0.511 588 K N -0.192 120.299 120.400 0.153 0.000 2.610 588 K HA 0.565 4.885 4.320 0.000 0.000 0.278 588 K C -2.350 174.323 176.600 0.122 0.000 0.964 588 K CA -0.694 55.653 56.287 0.099 0.000 0.859 588 K CB 1.441 33.954 32.500 0.021 0.000 1.434 588 K HN 0.234 nan 8.250 nan 0.000 0.410 589 I N 2.718 123.358 120.570 0.116 0.000 2.499 589 I HA 0.333 4.503 4.170 0.000 0.000 0.288 589 I C -1.027 175.116 176.117 0.043 0.000 1.048 589 I CA -0.647 60.693 61.300 0.068 0.000 1.062 589 I CB 2.206 40.220 38.000 0.023 0.000 1.238 589 I HN 0.571 nan 8.210 nan 0.000 0.426 590 E N 4.150 124.398 120.200 0.079 0.000 2.266 590 E HA 0.709 5.059 4.350 0.000 0.000 0.268 590 E C -0.708 175.983 176.600 0.151 0.000 0.879 590 E CA -0.879 55.565 56.400 0.073 0.000 0.762 590 E CB 2.492 32.212 29.700 0.033 0.000 1.199 590 E HN 0.664 nan 8.360 nan 0.000 0.422 591 A N 1.355 124.233 122.820 0.095 0.000 2.346 591 A HA 0.457 4.777 4.320 0.000 0.000 0.252 591 A C 1.261 178.774 177.584 -0.120 0.000 1.089 591 A CA 0.452 52.443 52.037 -0.077 0.000 0.797 591 A CB 0.245 19.200 19.000 -0.076 0.000 1.047 591 A HN 0.817 nan 8.150 nan 0.000 0.494 592 A N 0.227 122.913 122.820 -0.223 0.000 2.024 592 A HA -0.160 4.160 4.320 0.000 0.000 0.220 592 A C 1.309 178.847 177.584 -0.077 0.000 1.164 592 A CA 2.181 54.138 52.037 -0.134 0.000 0.643 592 A CB -0.665 18.243 19.000 -0.153 0.000 0.806 592 A HN 0.900 nan 8.150 nan 0.000 0.451 593 D N -3.033 117.324 120.400 -0.071 0.000 2.328 593 D HA 0.328 4.968 4.640 0.000 0.000 0.221 593 D C 1.109 177.396 176.300 -0.022 0.000 1.072 593 D CA 0.926 54.903 54.000 -0.039 0.000 0.850 593 D CB -0.297 40.485 40.800 -0.031 0.000 0.922 593 D HN 0.721 nan 8.370 nan 0.000 0.516 594 G N 0.278 109.066 108.800 -0.020 0.000 2.232 594 G HA2 -0.289 3.671 3.960 0.000 0.000 0.226 594 G HA3 -0.289 3.671 3.960 0.000 0.000 0.226 594 G C 0.316 175.215 174.900 -0.001 0.000 0.996 594 G CA -0.312 44.783 45.100 -0.008 0.000 0.626 594 G HN 0.403 nan 8.290 nan 0.000 0.509 595 R N 0.520 121.022 120.500 0.003 0.000 2.502 595 R HA 0.350 4.690 4.340 0.000 0.000 0.292 595 R C 0.345 176.644 176.300 -0.002 0.000 0.998 595 R CA 0.067 56.175 56.100 0.013 0.000 1.056 595 R CB 0.896 31.217 30.300 0.036 0.000 0.939 595 R HN 0.101 nan 8.270 nan 0.000 0.411 596 V N 5.463 125.372 119.914 -0.009 0.000 2.387 596 V HA -0.025 4.095 4.120 0.000 0.000 0.260 596 V C 1.322 177.370 176.094 -0.076 0.000 1.054 596 V CA 0.037 62.319 62.300 -0.031 0.000 0.967 596 V CB 1.183 32.988 31.823 -0.030 0.000 1.036 596 V HN 0.704 nan 8.190 nan 0.000 0.481 597 V N 5.023 124.841 119.914 -0.160 0.000 2.488 597 V HA -0.002 4.119 4.120 0.000 0.000 0.246 597 V C 0.309 176.353 176.094 -0.084 0.000 1.046 597 V CA 1.372 63.418 62.300 -0.422 0.000 1.053 597 V CB -0.410 31.063 31.823 -0.583 0.000 0.679 597 V HN 0.851 nan 8.190 nan 0.000 0.458 598 Y N -0.582 119.645 120.300 -0.121 0.000 2.565 598 Y HA 0.601 5.151 4.550 0.000 0.000 0.330 598 Y C -1.099 174.792 175.900 -0.014 0.000 1.150 598 Y CA -1.166 56.909 58.100 -0.041 0.000 1.055 598 Y CB 1.520 39.962 38.460 -0.031 0.000 1.337 598 Y HN 0.107 nan 8.280 nan 0.000 0.457 599 E N 4.540 124.086 120.200 -1.090 0.000 2.311 599 E HA 0.212 4.563 4.350 0.000 0.000 0.281 599 E C -2.123 173.934 176.600 -0.904 0.000 0.905 599 E CA -0.865 55.071 56.400 -0.773 0.000 0.778 599 E CB 1.219 30.728 29.700 -0.318 0.000 1.240 599 E HN 0.646 nan 8.360 nan 0.000 0.410 600 Y N 3.402 123.297 120.300 -0.675 0.000 2.717 600 Y HA 0.006 4.556 4.550 0.000 0.000 0.330 600 Y C -0.369 175.363 175.900 -0.280 0.000 1.217 600 Y CA 0.813 58.685 58.100 -0.381 0.000 1.506 600 Y CB 0.710 38.980 38.460 -0.318 0.000 1.268 600 Y HN 0.543 nan 8.280 nan 0.000 0.561 601 Q N 5.455 124.728 119.800 -0.878 0.000 2.341 601 Q HA 0.201 4.541 4.340 0.000 0.000 0.268 601 Q C -1.502 173.977 176.000 -0.869 0.000 1.013 601 Q CA -1.032 54.390 55.803 -0.635 0.000 0.798 601 Q CB 0.991 29.518 28.738 -0.352 0.000 1.253 601 Q HN 0.799 nan 8.270 nan 0.000 0.457 602 D N 3.134 123.222 120.400 -0.521 0.000 2.390 602 D HA 0.069 4.709 4.640 0.000 0.000 0.249 602 D C -0.885 175.350 176.300 -0.109 0.000 1.144 602 D CA 0.423 54.288 54.000 -0.226 0.000 0.880 602 D CB 0.657 41.506 40.800 0.082 0.000 1.182 602 D HN 0.374 nan 8.370 nan 0.000 0.451 603 K N 4.770 125.149 120.400 -0.035 0.000 2.920 603 K HA 0.257 4.577 4.320 0.000 0.000 0.175 603 K C -2.340 174.279 176.600 0.031 0.000 1.099 603 K CA -1.396 54.889 56.287 -0.003 0.000 0.939 603 K CB 1.535 34.031 32.500 -0.007 0.000 1.148 603 K HN 0.426 nan 8.250 nan 0.000 0.613 604 P HA 0.051 nan 4.420 nan 0.000 0.268 604 P C -0.430 176.849 177.300 -0.035 0.000 1.205 604 P CA -0.175 62.831 63.100 -0.156 0.000 0.771 604 P CB 1.237 32.841 31.700 -0.161 0.000 0.858 605 V N 3.034 122.948 119.914 -0.000 0.000 2.668 605 V HA 0.152 4.272 4.120 0.000 0.000 0.304 605 V C 0.039 176.151 176.094 0.029 0.000 1.071 605 V CA -0.612 61.705 62.300 0.028 0.000 0.894 605 V CB 1.782 33.633 31.823 0.046 0.000 1.008 605 V HN 0.465 nan 8.190 nan 0.000 0.425 606 Q N 3.093 122.898 119.800 0.008 0.000 2.431 606 Q HA 0.279 4.619 4.340 0.000 0.000 0.234 606 Q C 0.458 176.453 176.000 -0.007 0.000 1.203 606 Q CA 0.213 56.034 55.803 0.030 0.000 0.902 606 Q CB 0.931 29.686 28.738 0.028 0.000 1.455 606 Q HN 0.639 nan 8.270 nan 0.000 0.515 607 V N 3.891 123.811 119.914 0.010 0.000 2.323 607 V HA -0.105 4.016 4.120 0.000 0.000 0.244 607 V C 0.154 176.126 176.094 -0.204 0.000 1.041 607 V CA 1.309 63.522 62.300 -0.145 0.000 1.025 607 V CB -0.433 31.315 31.823 -0.126 0.000 0.656 607 V HN 0.614 nan 8.190 nan 0.000 0.451 608 Y N -0.315 120.071 120.300 0.142 0.000 2.549 608 Y HA 0.530 5.080 4.550 0.000 0.000 0.339 608 Y C 0.725 176.689 175.900 0.107 0.000 1.053 608 Y CA -0.890 57.312 58.100 0.169 0.000 1.105 608 Y CB 1.228 39.764 38.460 0.128 0.000 1.258 608 Y HN 0.047 nan 8.280 nan 0.000 0.478 609 S N 0.534 116.392 115.700 0.264 0.000 2.593 609 S HA 0.160 4.630 4.470 0.000 0.000 0.269 609 S C 0.714 175.405 174.600 0.151 0.000 1.334 609 S CA -0.681 57.618 58.200 0.166 0.000 1.015 609 S CB 0.997 64.282 63.200 0.141 0.000 0.912 609 S HN 0.784 nan 8.310 nan 0.000 0.541 610 K N 1.166 121.633 120.400 0.111 0.000 2.147 610 K HA -0.102 4.218 4.320 0.000 0.000 0.205 610 K C 2.373 179.016 176.600 0.072 0.000 1.049 610 K CA 1.258 57.599 56.287 0.092 0.000 0.936 610 K CB -0.642 31.903 32.500 0.076 0.000 0.722 610 K HN 0.734 nan 8.250 nan 0.000 0.446 611 A N 1.073 123.939 122.820 0.076 0.000 1.877 611 A HA -0.165 4.155 4.320 0.000 0.000 0.216 611 A C 2.264 179.879 177.584 0.051 0.000 1.186 611 A CA 2.051 54.126 52.037 0.063 0.000 0.620 611 A CB -0.988 18.064 19.000 0.088 0.000 0.822 611 A HN 0.226 nan 8.150 nan 0.000 0.443 612 T N 0.281 114.881 114.554 0.077 0.000 2.708 612 T HA -0.022 4.328 4.350 0.000 0.000 0.266 612 T C 2.252 176.936 174.700 -0.028 0.000 1.037 612 T CA 1.720 63.849 62.100 0.048 0.000 1.146 612 T CB -0.519 68.426 68.868 0.129 0.000 0.865 612 T HN 0.600 nan 8.240 nan 0.000 0.435 613 A N 1.790 124.606 122.820 -0.007 0.000 1.883 613 A HA -0.154 4.166 4.320 0.000 0.000 0.217 613 A C 2.628 180.167 177.584 -0.075 0.000 1.186 613 A CA 2.427 54.422 52.037 -0.071 0.000 0.624 613 A CB -1.323 17.687 19.000 0.017 0.000 0.822 613 A HN 0.645 nan 8.150 nan 0.000 0.444 614 T N -1.961 112.577 114.554 -0.027 0.000 2.951 614 T HA 0.017 4.367 4.350 0.000 0.000 0.268 614 T C 1.789 176.444 174.700 -0.075 0.000 1.073 614 T CA 1.289 63.367 62.100 -0.036 0.000 1.134 614 T CB -0.487 68.378 68.868 -0.005 0.000 0.884 614 T HN 0.348 nan 8.240 nan 0.000 0.479 615 I N 0.197 120.728 120.570 -0.065 0.000 2.286 615 I HA -0.042 4.129 4.170 0.000 0.000 0.245 615 I C 2.622 178.704 176.117 -0.057 0.000 1.104 615 I CA 1.240 62.513 61.300 -0.046 0.000 1.397 615 I CB -0.341 37.657 38.000 -0.003 0.000 1.072 615 I HN 0.237 nan 8.210 nan 0.000 0.417 616 M N 0.775 120.314 119.600 -0.101 0.000 2.159 616 M HA -0.223 4.257 4.480 0.000 0.000 0.263 616 M C 2.163 178.373 176.300 -0.150 0.000 1.063 616 M CA 1.875 57.097 55.300 -0.130 0.000 1.110 616 M CB -0.509 31.973 32.600 -0.197 0.000 1.374 616 M HN 0.118 nan 8.290 nan 0.000 0.411 617 Q N -0.768 118.909 119.800 -0.205 0.000 2.096 617 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 617 Q C 2.030 177.913 176.000 -0.194 0.000 0.982 617 Q CA 1.630 57.233 55.803 -0.334 0.000 0.850 617 Q CB -0.756 27.693 28.738 -0.481 0.000 0.901 617 Q HN 0.737 nan 8.270 nan 0.000 0.422 618 G N 0.442 109.186 108.800 -0.093 0.000 2.408 618 G HA2 -0.199 3.762 3.960 0.000 0.000 0.217 618 G HA3 -0.199 3.762 3.960 0.000 0.000 0.217 618 G C 1.346 176.249 174.900 0.005 0.000 1.150 618 G CA 0.482 45.575 45.100 -0.012 0.000 0.776 618 G HN 0.174 nan 8.290 nan 0.000 0.542 619 L N -0.140 121.073 121.223 -0.017 0.000 2.072 619 L HA 0.107 4.447 4.340 0.000 0.000 0.205 619 L C 2.743 179.607 176.870 -0.011 0.000 1.079 619 L CA 0.434 55.265 54.840 -0.015 0.000 0.752 619 L CB -0.265 41.767 42.059 -0.046 0.000 0.906 619 L HN 0.157 nan 8.230 nan 0.000 0.436 620 L N -0.581 120.624 121.223 -0.031 0.000 2.291 620 L HA -0.133 4.207 4.340 0.000 0.000 0.214 620 L C 2.715 179.593 176.870 0.013 0.000 1.120 620 L CA 0.657 55.493 54.840 -0.006 0.000 0.799 620 L CB -0.480 41.568 42.059 -0.018 0.000 0.925 620 L HN 0.283 nan 8.230 nan 0.000 0.446 621 R N 0.451 120.956 120.500 0.007 0.000 2.075 621 R HA -0.149 4.192 4.340 0.000 0.000 0.232 621 R C 2.006 178.347 176.300 0.069 0.000 1.126 621 R CA 1.228 57.364 56.100 0.061 0.000 0.963 621 R CB 0.109 30.452 30.300 0.071 0.000 0.858 621 R HN 0.268 nan 8.270 nan 0.000 0.435 622 E N 0.251 120.481 120.200 0.049 0.000 2.208 622 E HA -0.096 4.254 4.350 0.000 0.000 0.193 622 E C 2.071 178.696 176.600 0.041 0.000 0.988 622 E CA 0.713 57.142 56.400 0.047 0.000 0.828 622 E CB -0.092 29.633 29.700 0.042 0.000 0.763 622 E HN 0.201 nan 8.360 nan 0.000 0.478 623 V N 1.607 121.543 119.914 0.038 0.000 2.332 623 V HA -0.250 3.870 4.120 0.000 0.000 0.248 623 V C 2.414 178.525 176.094 0.029 0.000 1.055 623 V CA 1.470 63.789 62.300 0.032 0.000 1.038 623 V CB -0.471 31.374 31.823 0.038 0.000 0.651 623 V HN 0.220 nan 8.190 nan 0.000 0.450 624 L N -0.803 120.449 121.223 0.048 0.000 2.095 624 L HA -0.070 4.270 4.340 0.000 0.000 0.204 624 L C 2.607 179.509 176.870 0.054 0.000 1.080 624 L CA 1.355 56.233 54.840 0.064 0.000 0.759 624 L CB -0.667 41.463 42.059 0.118 0.000 0.914 624 L HN 0.267 nan 8.230 nan 0.000 0.439 625 S N 0.139 115.873 115.700 0.057 0.000 2.382 625 S HA -0.163 4.307 4.470 0.000 0.000 0.228 625 S C 2.175 176.787 174.600 0.019 0.000 1.027 625 S CA 1.573 59.797 58.200 0.040 0.000 0.991 625 S CB -0.226 63.004 63.200 0.051 0.000 0.823 625 S HN 0.604 nan 8.310 nan 0.000 0.469 626 S N 1.114 116.825 115.700 0.018 0.000 2.447 626 S HA -0.036 4.434 4.470 0.000 0.000 0.233 626 S C 0.869 175.460 174.600 -0.016 0.000 1.006 626 S CA 0.632 58.834 58.200 0.003 0.000 0.957 626 S CB -0.436 62.763 63.200 -0.001 0.000 0.773 626 S HN 0.483 nan 8.310 nan 0.000 0.507 627 R N -0.652 119.841 120.500 -0.011 0.000 3.863 627 R HA -0.142 4.198 4.340 0.000 0.000 0.313 627 R C 0.732 177.046 176.300 0.023 0.000 1.202 627 R CA 0.596 56.693 56.100 -0.005 0.000 0.852 627 R CB -2.471 27.820 30.300 -0.016 0.000 1.292 627 R HN 0.429 nan 8.270 nan 0.000 0.519 628 V N -0.380 119.495 119.914 -0.066 0.000 2.323 628 V HA -0.184 3.936 4.120 0.000 0.000 0.244 628 V C 2.227 178.280 176.094 -0.069 0.000 1.041 628 V CA 2.422 64.605 62.300 -0.196 0.000 1.025 628 V CB -0.173 31.306 31.823 -0.574 0.000 0.656 628 V HN 0.670 nan 8.190 nan 0.000 0.451 629 T N -4.294 110.261 114.554 0.002 0.000 3.092 629 T HA 0.230 4.581 4.350 0.000 0.000 0.258 629 T C 0.429 175.264 174.700 0.225 0.000 1.031 629 T CA 0.486 62.650 62.100 0.107 0.000 0.925 629 T CB 0.405 69.287 68.868 0.024 0.000 1.036 629 T HN 0.398 nan 8.240 nan 0.000 0.544 630 T N 0.893 115.526 114.554 0.132 0.000 3.097 630 T HA 0.401 4.752 4.350 0.000 0.000 0.332 630 T C 0.535 175.110 174.700 -0.209 0.000 1.269 630 T CA 0.081 62.138 62.100 -0.073 0.000 1.076 630 T CB 1.659 70.510 68.868 -0.030 0.000 1.209 630 T HN 0.150 nan 8.240 nan 0.000 0.474 631 T N 2.195 116.494 114.554 -0.423 0.000 3.107 631 T HA 0.141 4.491 4.350 0.000 0.000 0.249 631 T C 1.641 176.202 174.700 -0.232 0.000 1.096 631 T CA 0.077 61.957 62.100 -0.366 0.000 1.012 631 T CB -0.628 67.944 68.868 -0.494 0.000 0.977 631 T HN 0.581 nan 8.240 nan 0.000 0.527 632 F N 2.832 122.604 119.950 -0.297 0.000 2.063 632 F HA -0.239 4.288 4.527 0.000 0.000 0.298 632 F C 2.204 177.803 175.800 -0.335 0.000 1.105 632 F CA 1.631 59.442 58.000 -0.316 0.000 1.215 632 F CB -0.133 38.681 39.000 -0.310 0.000 0.972 632 F HN 0.001 nan 8.300 nan 0.000 0.483 633 K N 0.406 120.595 120.400 -0.352 0.000 2.103 633 K HA -0.120 4.201 4.320 0.000 0.000 0.207 633 K C 2.308 178.658 176.600 -0.416 0.000 1.048 633 K CA 1.492 57.520 56.287 -0.431 0.000 0.930 633 K CB -0.770 31.639 32.500 -0.153 0.000 0.716 633 K HN 0.319 nan 8.250 nan 0.000 0.444 634 S N 1.451 116.962 115.700 -0.316 0.000 2.355 634 S HA -0.070 4.400 4.470 0.000 0.000 0.222 634 S C 1.619 176.020 174.600 -0.331 0.000 1.031 634 S CA 0.931 58.973 58.200 -0.264 0.000 0.993 634 S CB -0.198 62.882 63.200 -0.200 0.000 0.859 634 S HN 0.331 nan 8.310 nan 0.000 0.453 635 N N 1.595 120.053 118.700 -0.404 0.000 2.069 635 N HA -0.085 4.655 4.740 0.000 0.000 0.191 635 N C 1.706 176.895 175.510 -0.535 0.000 1.031 635 N CA 0.948 53.738 53.050 -0.434 0.000 0.852 635 N CB -0.639 37.586 38.487 -0.437 0.000 1.018 635 N HN 0.229 nan 8.380 nan 0.000 0.423 636 L N 1.576 122.349 121.223 -0.749 0.000 2.093 636 L HA -0.044 4.296 4.340 0.000 0.000 0.208 636 L C 2.060 178.643 176.870 -0.478 0.000 1.085 636 L CA 1.590 55.984 54.840 -0.743 0.000 0.755 636 L CB -1.061 40.306 42.059 -1.153 0.000 0.904 636 L HN 0.077 nan 8.230 nan 0.000 0.435 637 T N -1.042 113.268 114.554 -0.406 0.000 2.720 637 T HA -0.164 4.186 4.350 0.000 0.000 0.268 637 T C 1.956 176.530 174.700 -0.211 0.000 1.037 637 T CA 1.732 63.678 62.100 -0.256 0.000 1.144 637 T CB -0.263 68.483 68.868 -0.203 0.000 0.864 637 T HN 0.405 nan 8.240 nan 0.000 0.444 638 S N 0.998 116.560 115.700 -0.229 0.000 2.387 638 S HA 0.131 4.601 4.470 0.000 0.000 0.226 638 S C 1.989 176.478 174.600 -0.185 0.000 1.026 638 S CA 0.666 58.757 58.200 -0.181 0.000 0.972 638 S CB -0.277 62.818 63.200 -0.175 0.000 0.814 638 S HN 0.364 nan 8.310 nan 0.000 0.477 639 L N 0.484 121.553 121.223 -0.257 0.000 2.179 639 L HA 0.137 4.477 4.340 0.000 0.000 0.208 639 L C 0.880 177.643 176.870 -0.177 0.000 1.096 639 L CA 0.750 55.442 54.840 -0.247 0.000 0.779 639 L CB -0.134 41.693 42.059 -0.387 0.000 0.922 639 L HN 0.292 nan 8.230 nan 0.000 0.443 640 N N -0.886 117.705 118.700 -0.182 0.000 2.976 640 N HA 0.082 4.822 4.740 0.000 0.000 0.220 640 N C -2.171 173.273 175.510 -0.110 0.000 1.428 640 N CA -0.634 52.345 53.050 -0.117 0.000 0.748 640 N CB 1.213 39.637 38.487 -0.105 0.000 1.484 640 N HN -0.233 nan 8.380 nan 0.000 0.578 641 P HA -0.171 nan 4.420 nan 0.000 0.216 641 P C 1.075 178.353 177.300 -0.037 0.000 1.150 641 P CA 1.453 64.508 63.100 -0.075 0.000 0.843 641 P CB 0.282 31.945 31.700 -0.061 0.000 0.787 642 T N 0.288 114.830 114.554 -0.019 0.000 2.821 642 T HA -0.089 4.261 4.350 0.000 0.000 0.267 642 T C 1.795 176.514 174.700 0.031 0.000 1.046 642 T CA 0.839 62.943 62.100 0.006 0.000 1.139 642 T CB -0.700 68.173 68.868 0.009 0.000 0.871 642 T HN 0.009 nan 8.240 nan 0.000 0.454 643 L N 1.431 122.675 121.223 0.035 0.000 2.156 643 L HA 0.279 4.619 4.340 0.000 0.000 0.208 643 L C 2.473 179.469 176.870 0.211 0.000 1.095 643 L CA 1.343 56.241 54.840 0.097 0.000 0.770 643 L CB -0.891 41.208 42.059 0.067 0.000 0.914 643 L HN 0.192 nan 8.230 nan 0.000 0.439 644 A N -0.656 122.204 122.820 0.066 0.000 2.067 644 A HA -0.140 4.180 4.320 0.000 0.000 0.219 644 A C 1.844 179.528 177.584 0.167 0.000 1.158 644 A CA 1.398 53.459 52.037 0.039 0.000 0.661 644 A CB -0.674 18.233 19.000 -0.155 0.000 0.801 644 A HN 0.588 nan 8.150 nan 0.000 0.452 645 N N 0.353 119.119 118.700 0.110 0.000 2.467 645 N HA 0.128 4.868 4.740 0.000 0.000 0.184 645 N C 0.809 176.367 175.510 0.081 0.000 1.106 645 N CA 0.760 53.860 53.050 0.083 0.000 0.892 645 N CB -0.340 38.169 38.487 0.037 0.000 0.969 645 N HN 0.499 nan 8.380 nan 0.000 0.454 646 A N 0.630 123.499 122.820 0.082 0.000 2.366 646 A HA 0.024 4.344 4.320 0.000 0.000 0.250 646 A C 0.286 177.798 177.584 -0.120 0.000 1.099 646 A CA -0.154 51.820 52.037 -0.104 0.000 0.794 646 A CB 0.130 18.946 19.000 -0.308 0.000 1.056 646 A HN 0.027 nan 8.150 nan 0.000 0.499 647 D N 0.715 121.001 120.400 -0.191 0.000 2.551 647 D HA 0.227 4.867 4.640 0.000 0.000 0.223 647 D C -0.951 175.377 176.300 0.047 0.000 1.144 647 D CA 0.008 53.995 54.000 -0.022 0.000 1.025 647 D CB -0.472 40.328 40.800 0.001 0.000 1.085 647 D HN 0.354 nan 8.370 nan 0.000 0.506 648 W N 3.562 124.956 121.300 0.156 0.000 2.238 648 W HA 0.323 4.983 4.660 0.000 0.000 0.321 648 W C 0.789 177.400 176.519 0.153 0.000 1.293 648 W CA -0.723 56.720 57.345 0.163 0.000 1.204 648 W CB 0.417 29.960 29.460 0.139 0.000 1.167 648 W HN 0.178 nan 8.180 nan 0.000 0.553 649 I N 1.146 121.941 120.570 0.374 0.000 2.969 649 I HA 1.068 5.238 4.170 0.000 0.000 0.307 649 I C 0.043 176.240 176.117 0.132 0.000 1.149 649 I CA -0.992 60.403 61.300 0.158 0.000 1.008 649 I CB 2.378 40.331 38.000 -0.079 0.000 1.232 649 I HN 0.551 nan 8.210 nan 0.000 0.435 650 G N 2.329 111.167 108.800 0.064 0.000 2.430 650 G HA2 0.547 4.507 3.960 0.000 0.000 0.300 650 G HA3 0.547 4.507 3.960 0.000 0.000 0.300 650 G C -2.262 172.646 174.900 0.014 0.000 1.330 650 G CA -0.822 44.285 45.100 0.012 0.000 0.813 650 G HN 0.820 nan 8.290 nan 0.000 0.487 651 K N -0.124 120.242 120.400 -0.057 0.000 2.543 651 K HA 0.694 5.014 4.320 0.000 0.000 0.255 651 K C -0.010 176.563 176.600 -0.046 0.000 0.934 651 K CA -0.114 56.171 56.287 -0.003 0.000 0.810 651 K CB 1.611 34.183 32.500 0.119 0.000 1.315 651 K HN 1.005 nan 8.250 nan 0.000 0.433 652 T N -0.398 114.165 114.554 0.014 0.000 2.902 652 T HA 0.813 5.163 4.350 0.000 0.000 0.280 652 T C 0.297 175.049 174.700 0.087 0.000 0.992 652 T CA -0.674 61.451 62.100 0.043 0.000 1.015 652 T CB 1.574 70.468 68.868 0.044 0.000 1.044 652 T HN 0.599 nan 8.240 nan 0.000 0.520 653 G N -0.345 108.546 108.800 0.151 0.000 2.687 653 G HA2 0.593 4.553 3.960 0.000 0.000 0.301 653 G HA3 0.593 4.553 3.960 0.000 0.000 0.301 653 G C -1.027 173.989 174.900 0.193 0.000 1.416 653 G CA -0.616 44.584 45.100 0.166 0.000 1.005 653 G HN 0.932 nan 8.290 nan 0.000 0.509 654 T N -0.467 114.161 114.554 0.123 0.000 2.749 654 T HA 0.790 5.140 4.350 0.000 0.000 0.310 654 T C -0.490 174.244 174.700 0.057 0.000 1.496 654 T CA 0.297 62.449 62.100 0.086 0.000 1.006 654 T CB 1.728 70.606 68.868 0.017 0.000 1.457 654 T HN 1.398 nan 8.240 nan 0.000 0.497 655 T N -0.060 114.515 114.554 0.035 0.000 2.812 655 T HA 0.466 4.816 4.350 0.000 0.000 0.294 655 T C 0.627 175.322 174.700 -0.009 0.000 1.159 655 T CA -0.821 61.294 62.100 0.026 0.000 1.008 655 T CB 1.222 70.117 68.868 0.046 0.000 1.289 655 T HN 0.463 nan 8.240 nan 0.000 0.514 656 N N 0.295 118.992 118.700 -0.004 0.000 2.443 656 N HA -0.096 4.645 4.740 0.000 0.000 0.184 656 N C 1.602 177.107 175.510 -0.008 0.000 1.037 656 N CA 0.997 54.036 53.050 -0.020 0.000 0.896 656 N CB -0.139 38.354 38.487 0.010 0.000 0.959 656 N HN 0.637 nan 8.380 nan 0.000 0.442 657 Q N 0.324 120.130 119.800 0.010 0.000 2.311 657 Q HA -0.030 4.310 4.340 0.000 0.000 0.203 657 Q C -0.357 175.651 176.000 0.014 0.000 0.954 657 Q CA 0.208 56.021 55.803 0.018 0.000 0.885 657 Q CB 0.220 28.977 28.738 0.032 0.000 0.963 657 Q HN 0.188 nan 8.270 nan 0.000 0.471 658 D N 0.093 120.495 120.400 0.003 0.000 2.837 658 D HA -0.200 4.440 4.640 0.000 0.000 0.230 658 D C 0.001 176.295 176.300 -0.009 0.000 1.152 658 D CA 1.128 55.121 54.000 -0.013 0.000 0.736 658 D CB -0.892 39.894 40.800 -0.023 0.000 1.084 658 D HN 0.559 nan 8.370 nan 0.000 0.429 659 E N -0.574 119.640 120.200 0.023 0.000 2.415 659 E HA 0.073 4.423 4.350 0.000 0.000 0.197 659 E C 0.381 177.001 176.600 0.033 0.000 1.007 659 E CA 0.225 56.645 56.400 0.035 0.000 0.890 659 E CB 0.424 30.172 29.700 0.080 0.000 0.891 659 E HN 0.229 nan 8.360 nan 0.000 0.496 660 N N 0.812 119.547 118.700 0.059 0.000 2.397 660 N HA 0.271 5.011 4.740 0.000 0.000 0.291 660 N C -1.138 174.376 175.510 0.007 0.000 1.065 660 N CA -0.296 52.797 53.050 0.072 0.000 0.884 660 N CB 1.826 40.578 38.487 0.441 0.000 1.551 660 N HN -0.084 nan 8.380 nan 0.000 0.487 661 M N 1.575 121.005 119.600 -0.284 0.000 2.321 661 M HA 0.457 4.937 4.480 0.000 0.000 0.315 661 M C -1.133 175.052 176.300 -0.192 0.000 1.052 661 M CA -0.260 54.952 55.300 -0.147 0.000 0.936 661 M CB 1.353 33.812 32.600 -0.236 0.000 1.639 661 M HN 0.452 nan 8.290 nan 0.000 0.433 662 W N 3.305 124.577 121.300 -0.047 0.000 2.882 662 W HA 0.745 5.405 4.660 0.000 0.000 0.345 662 W C -1.209 175.281 176.519 -0.048 0.000 1.125 662 W CA -0.652 56.696 57.345 0.006 0.000 1.167 662 W CB 1.428 30.946 29.460 0.097 0.000 1.431 662 W HN 0.456 nan 8.180 nan 0.000 0.543 663 L N 3.791 125.130 121.223 0.195 0.000 2.541 663 L HA 0.540 4.880 4.340 0.000 0.000 0.266 663 L C -1.515 175.325 176.870 -0.050 0.000 0.966 663 L CA -0.918 53.923 54.840 0.002 0.000 0.871 663 L CB 1.050 43.056 42.059 -0.090 0.000 1.232 663 L HN 0.248 nan 8.230 nan 0.000 0.408 664 M N 6.305 125.791 119.600 -0.189 0.000 2.205 664 M HA 0.566 5.046 4.480 0.000 0.000 0.344 664 M C -0.953 175.211 176.300 -0.227 0.000 1.085 664 M CA -0.325 54.791 55.300 -0.306 0.000 1.001 664 M CB 1.350 33.389 32.600 -0.935 0.000 1.626 664 M HN 0.471 nan 8.290 nan 0.000 0.442 665 L N 1.500 122.673 121.223 -0.083 0.000 2.381 665 L HA 0.780 5.120 4.340 0.000 0.000 0.268 665 L C -0.175 176.857 176.870 0.269 0.000 0.997 665 L CA -0.394 54.470 54.840 0.040 0.000 0.818 665 L CB 2.381 44.386 42.059 -0.091 0.000 1.310 665 L HN 0.679 nan 8.230 nan 0.000 0.416 666 S N -0.156 115.756 115.700 0.353 0.000 2.541 666 S HA 0.724 5.195 4.470 0.000 0.000 0.271 666 S C -0.595 174.209 174.600 0.341 0.000 1.133 666 S CA -0.769 57.655 58.200 0.373 0.000 0.876 666 S CB 2.344 65.757 63.200 0.355 0.000 1.105 666 S HN 0.746 nan 8.310 nan 0.000 0.470 667 T N -0.932 113.737 114.554 0.192 0.000 2.910 667 T HA 0.600 4.950 4.350 0.000 0.000 0.287 667 T C -2.557 172.050 174.700 -0.155 0.000 1.050 667 T CA -2.225 59.809 62.100 -0.109 0.000 1.011 667 T CB 1.162 69.811 68.868 -0.364 0.000 1.195 667 T HN 0.155 nan 8.240 nan 0.000 0.540 668 P HA -0.038 nan 4.420 nan 0.000 0.216 668 P C 1.469 178.666 177.300 -0.173 0.000 1.150 668 P CA 1.113 63.816 63.100 -0.661 0.000 0.843 668 P CB 0.116 31.378 31.700 -0.730 0.000 0.787 669 R N -1.658 118.762 120.500 -0.132 0.000 2.100 669 R HA 0.151 4.491 4.340 0.000 0.000 0.220 669 R C 0.761 177.046 176.300 -0.025 0.000 1.091 669 R CA 0.694 56.753 56.100 -0.069 0.000 0.986 669 R CB -0.197 30.049 30.300 -0.090 0.000 0.888 669 R HN 0.219 nan 8.270 nan 0.000 0.444 670 L N -0.742 120.500 121.223 0.032 0.000 2.327 670 L HA 0.461 4.801 4.340 0.000 0.000 0.258 670 L C -0.627 176.380 176.870 0.227 0.000 1.024 670 L CA -0.875 53.996 54.840 0.051 0.000 0.825 670 L CB 2.518 44.469 42.059 -0.180 0.000 1.386 670 L HN -0.183 nan 8.230 nan 0.000 0.417 671 T N 2.118 116.795 114.554 0.205 0.000 2.881 671 T HA 0.584 4.934 4.350 0.000 0.000 0.290 671 T C -1.308 173.545 174.700 0.256 0.000 1.000 671 T CA -0.333 61.927 62.100 0.268 0.000 0.978 671 T CB 1.971 70.972 68.868 0.223 0.000 0.997 671 T HN 0.297 nan 8.240 nan 0.000 0.443 672 L N 3.323 124.734 121.223 0.312 0.000 2.343 672 L HA 0.800 5.140 4.340 0.000 0.000 0.278 672 L C 0.128 177.099 176.870 0.168 0.000 0.996 672 L CA -0.047 54.956 54.840 0.272 0.000 0.831 672 L CB 0.996 43.305 42.059 0.417 0.000 1.232 672 L HN 0.738 nan 8.230 nan 0.000 0.413 673 G N 2.562 111.457 108.800 0.157 0.000 2.389 673 G HA2 0.654 4.614 3.960 0.000 0.000 0.317 673 G HA3 0.654 4.614 3.960 0.000 0.000 0.317 673 G C -0.610 174.404 174.900 0.189 0.000 1.137 673 G CA -0.245 44.956 45.100 0.170 0.000 0.870 673 G HN 0.968 nan 8.290 nan 0.000 0.496 674 G N -0.531 108.397 108.800 0.213 0.000 2.731 674 G HA2 0.518 4.478 3.960 0.000 0.000 0.298 674 G HA3 0.518 4.478 3.960 0.000 0.000 0.298 674 G C -1.978 172.951 174.900 0.048 0.000 1.424 674 G CA -0.722 44.465 45.100 0.143 0.000 1.029 674 G HN 0.791 nan 8.290 nan 0.000 0.518 675 W N 4.000 125.077 121.300 -0.371 0.000 2.936 675 W HA 0.784 5.444 4.660 0.000 0.000 0.338 675 W C -0.993 175.226 176.519 -0.501 0.000 1.121 675 W CA -1.174 55.696 57.345 -0.792 0.000 1.209 675 W CB 1.527 30.211 29.460 -1.294 0.000 1.420 675 W HN 0.672 nan 8.180 nan 0.000 0.516 676 I N 3.531 123.080 120.570 -1.702 0.000 2.894 676 I HA 1.058 5.228 4.170 0.000 0.000 0.302 676 I C -0.056 174.710 176.117 -2.251 0.000 1.188 676 I CA -0.869 59.391 61.300 -1.734 0.000 1.014 676 I CB 2.007 39.471 38.000 -0.892 0.000 1.242 676 I HN 0.852 nan 8.210 nan 0.000 0.430 677 G N 2.003 109.701 108.800 -1.836 0.000 2.323 677 G HA2 0.355 4.315 3.960 0.000 0.000 0.291 677 G HA3 0.355 4.315 3.960 0.000 0.000 0.291 677 G C -2.189 172.265 174.900 -0.744 0.000 1.278 677 G CA -0.933 43.514 45.100 -1.088 0.000 0.860 677 G HN 0.875 nan 8.290 nan 0.000 0.504 678 H N -0.106 118.875 119.070 -0.147 0.000 2.492 678 H HA 0.430 4.986 4.556 0.000 0.000 0.345 678 H C 0.265 175.679 175.328 0.143 0.000 1.136 678 H CA -0.638 55.367 56.048 -0.071 0.000 1.202 678 H CB 2.092 31.632 29.762 -0.369 0.000 1.524 678 H HN 0.358 nan 8.280 nan 0.000 0.506 679 D N 0.964 121.553 120.400 0.315 0.000 2.149 679 D HA -0.164 4.476 4.640 0.000 0.000 0.198 679 D C 1.196 177.617 176.300 0.201 0.000 0.990 679 D CA 1.446 55.609 54.000 0.272 0.000 0.839 679 D CB -0.063 40.886 40.800 0.247 0.000 0.948 679 D HN 0.715 nan 8.370 nan 0.000 0.460 680 D N -1.054 119.474 120.400 0.213 0.000 2.325 680 D HA -0.031 4.609 4.640 0.000 0.000 0.225 680 D C -0.191 176.213 176.300 0.172 0.000 1.096 680 D CA -0.178 53.923 54.000 0.169 0.000 0.844 680 D CB -0.603 40.291 40.800 0.158 0.000 0.925 680 D HN -0.017 nan 8.370 nan 0.000 0.513 681 N N -0.756 118.053 118.700 0.183 0.000 2.753 681 N HA -0.239 4.501 4.740 0.000 0.000 0.251 681 N C -0.505 175.088 175.510 0.137 0.000 1.097 681 N CA 1.208 54.348 53.050 0.150 0.000 0.786 681 N CB -2.359 36.201 38.487 0.123 0.000 1.137 681 N HN 0.806 nan 8.380 nan 0.000 0.566 682 H N -1.984 117.144 119.070 0.097 0.000 2.607 682 H HA 0.642 5.198 4.556 0.000 0.000 0.367 682 H C 0.185 175.579 175.328 0.110 0.000 1.181 682 H CA -0.301 55.768 56.048 0.036 0.000 1.402 682 H CB 0.747 30.466 29.762 -0.072 0.000 1.474 682 H HN 0.018 nan 8.280 nan 0.000 0.596 683 S N 1.416 117.190 115.700 0.123 0.000 2.560 683 S HA 0.139 4.609 4.470 0.000 0.000 0.284 683 S C 0.274 174.916 174.600 0.070 0.000 1.327 683 S CA -0.605 57.636 58.200 0.068 0.000 1.055 683 S CB 0.132 63.372 63.200 0.066 0.000 0.868 683 S HN 0.410 nan 8.310 nan 0.000 0.506 684 L N 1.814 123.046 121.223 0.014 0.000 2.448 684 L HA 0.410 4.750 4.340 0.000 0.000 0.258 684 L C 0.922 177.790 176.870 -0.005 0.000 1.104 684 L CA -0.748 54.088 54.840 -0.006 0.000 0.800 684 L CB 0.786 42.752 42.059 -0.154 0.000 1.241 684 L HN 0.737 nan 8.230 nan 0.000 0.472 685 S N -0.733 114.961 115.700 -0.012 0.000 2.593 685 S HA 0.002 4.472 4.470 0.000 0.000 0.269 685 S C 0.662 175.240 174.600 -0.036 0.000 1.334 685 S CA -0.379 57.812 58.200 -0.014 0.000 1.015 685 S CB 1.150 64.344 63.200 -0.010 0.000 0.912 685 S HN 0.735 nan 8.310 nan 0.000 0.541 686 Q N 0.390 120.166 119.800 -0.039 0.000 2.152 686 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 686 Q C 1.063 177.029 176.000 -0.057 0.000 0.985 686 Q CA 1.492 57.258 55.803 -0.061 0.000 0.863 686 Q CB -0.095 28.598 28.738 -0.076 0.000 0.904 686 Q HN 0.757 nan 8.270 nan 0.000 0.422 687 Q N -1.252 118.532 119.800 -0.027 0.000 2.246 687 Q HA 0.182 4.522 4.340 0.000 0.000 0.202 687 Q C 1.316 177.339 176.000 0.038 0.000 0.883 687 Q CA 0.565 56.389 55.803 0.035 0.000 0.952 687 Q CB 0.720 29.504 28.738 0.077 0.000 1.078 687 Q HN 0.407 nan 8.270 nan 0.000 0.493 688 A N 0.690 123.492 122.820 -0.029 0.000 1.940 688 A HA -0.091 4.229 4.320 0.000 0.000 0.219 688 A C 2.139 179.674 177.584 -0.081 0.000 1.176 688 A CA 1.876 53.866 52.037 -0.078 0.000 0.631 688 A CB -0.673 18.243 19.000 -0.139 0.000 0.814 688 A HN 0.434 nan 8.150 nan 0.000 0.446 689 G N -2.112 106.657 108.800 -0.052 0.000 2.396 689 G HA2 -0.128 3.832 3.960 0.000 0.000 0.214 689 G HA3 -0.128 3.832 3.960 0.000 0.000 0.214 689 G C 1.530 176.439 174.900 0.015 0.000 1.166 689 G CA 1.025 46.101 45.100 -0.039 0.000 0.793 689 G HN 0.549 nan 8.290 nan 0.000 0.533 690 Y N 1.507 121.762 120.300 -0.076 0.000 2.128 690 Y HA -0.112 4.438 4.550 0.000 0.000 0.284 690 Y C 2.937 178.802 175.900 -0.057 0.000 1.154 690 Y CA 2.210 60.270 58.100 -0.067 0.000 1.149 690 Y CB -0.217 38.197 38.460 -0.076 0.000 0.976 690 Y HN 0.240 nan 8.280 nan 0.000 0.505 691 S N -1.053 114.582 115.700 -0.109 0.000 2.694 691 S HA 0.019 4.489 4.470 0.000 0.000 0.225 691 S C 1.595 176.121 174.600 -0.123 0.000 1.012 691 S CA 0.641 58.715 58.200 -0.209 0.000 0.896 691 S CB -0.553 62.601 63.200 -0.076 0.000 0.838 691 S HN 0.576 nan 8.310 nan 0.000 0.604 692 N N 2.545 121.198 118.700 -0.077 0.000 2.018 692 N HA -0.121 4.619 4.740 0.000 0.000 0.196 692 N C 1.585 177.065 175.510 -0.050 0.000 1.043 692 N CA 1.844 54.846 53.050 -0.079 0.000 0.856 692 N CB -0.579 37.846 38.487 -0.104 0.000 1.042 692 N HN 0.452 nan 8.380 nan 0.000 0.423 693 N N 0.011 118.671 118.700 -0.066 0.000 2.223 693 N HA -0.021 4.719 4.740 0.000 0.000 0.185 693 N C 1.250 176.785 175.510 0.042 0.000 1.016 693 N CA 1.018 54.063 53.050 -0.009 0.000 0.863 693 N CB -0.103 38.334 38.487 -0.084 0.000 0.983 693 N HN 0.096 nan 8.380 nan 0.000 0.429 694 S N -0.098 115.588 115.700 -0.023 0.000 2.368 694 S HA -0.115 4.356 4.470 0.000 0.000 0.224 694 S C 1.675 176.275 174.600 0.000 0.000 1.029 694 S CA 1.145 59.343 58.200 -0.004 0.000 0.988 694 S CB -0.557 62.592 63.200 -0.085 0.000 0.838 694 S HN 0.525 nan 8.310 nan 0.000 0.462 695 N N 0.741 119.413 118.700 -0.047 0.000 2.142 695 N HA -0.144 4.596 4.740 0.000 0.000 0.186 695 N C 1.616 177.158 175.510 0.053 0.000 1.023 695 N CA 1.404 54.419 53.050 -0.059 0.000 0.852 695 N CB -0.512 37.949 38.487 -0.044 0.000 0.998 695 N HN 0.483 nan 8.380 nan 0.000 0.424 696 Y N 0.738 121.029 120.300 -0.015 0.000 2.128 696 Y HA -0.104 4.446 4.550 0.000 0.000 0.284 696 Y C 2.112 178.031 175.900 0.032 0.000 1.154 696 Y CA 1.858 59.964 58.100 0.010 0.000 1.149 696 Y CB -0.403 38.024 38.460 -0.055 0.000 0.976 696 Y HN 0.099 nan 8.280 nan 0.000 0.505 697 M N -0.195 119.269 119.600 -0.227 0.000 2.296 697 M HA -0.139 4.341 4.480 0.000 0.000 0.265 697 M C 2.396 178.612 176.300 -0.140 0.000 1.064 697 M CA 1.357 56.487 55.300 -0.284 0.000 1.109 697 M CB -0.414 32.119 32.600 -0.112 0.000 1.396 697 M HN 0.493 nan 8.290 nan 0.000 0.430 698 A N -0.355 122.399 122.820 -0.111 0.000 1.898 698 A HA -0.176 4.144 4.320 0.000 0.000 0.216 698 A C 1.840 179.193 177.584 -0.386 0.000 1.181 698 A CA 1.363 53.213 52.037 -0.311 0.000 0.620 698 A CB -0.963 17.700 19.000 -0.562 0.000 0.819 698 A HN 0.454 nan 8.150 nan 0.000 0.442 699 H N -1.242 117.615 119.070 -0.354 0.000 2.389 699 H HA -0.090 4.466 4.556 0.000 0.000 0.299 699 H C 2.102 177.267 175.328 -0.270 0.000 1.081 699 H CA 1.757 57.557 56.048 -0.413 0.000 1.345 699 H CB -0.264 29.103 29.762 -0.658 0.000 1.393 699 H HN 0.422 nan 8.280 nan 0.000 0.520 700 L N 0.589 121.691 121.223 -0.202 0.000 2.017 700 L HA -0.118 4.222 4.340 0.000 0.000 0.208 700 L C 2.447 179.344 176.870 0.044 0.000 1.073 700 L CA 1.099 55.857 54.840 -0.136 0.000 0.745 700 L CB -0.715 41.140 42.059 -0.340 0.000 0.894 700 L HN -0.061 nan 8.230 nan 0.000 0.432 701 V N 0.227 120.164 119.914 0.038 0.000 2.407 701 V HA -0.295 3.825 4.120 0.000 0.000 0.248 701 V C 2.435 178.647 176.094 0.196 0.000 1.055 701 V CA 1.898 64.311 62.300 0.188 0.000 1.049 701 V CB -0.901 30.850 31.823 -0.119 0.000 0.662 701 V HN 0.618 nan 8.190 nan 0.000 0.455 702 N N 0.590 119.297 118.700 0.012 0.000 2.142 702 N HA -0.126 4.615 4.740 0.000 0.000 0.186 702 N C 1.746 177.321 175.510 0.108 0.000 1.023 702 N CA 1.709 54.769 53.050 0.018 0.000 0.852 702 N CB -0.326 38.097 38.487 -0.106 0.000 0.998 702 N HN 0.396 nan 8.380 nan 0.000 0.424 703 A N 0.465 123.351 122.820 0.110 0.000 1.902 703 A HA -0.063 4.257 4.320 0.000 0.000 0.217 703 A C 2.337 180.008 177.584 0.145 0.000 1.181 703 A CA 1.140 53.254 52.037 0.129 0.000 0.623 703 A CB -0.770 18.310 19.000 0.134 0.000 0.818 703 A HN 0.402 nan 8.150 nan 0.000 0.443 704 I N -0.794 119.902 120.570 0.209 0.000 2.179 704 I HA -0.274 3.896 4.170 0.000 0.000 0.242 704 I C 2.837 179.077 176.117 0.205 0.000 1.088 704 I CA 1.623 63.045 61.300 0.202 0.000 1.357 704 I CB -0.280 37.902 38.000 0.304 0.000 1.051 704 I HN 0.422 nan 8.210 nan 0.000 0.409 705 Q N 0.587 120.617 119.800 0.382 0.000 2.119 705 Q HA -0.224 4.116 4.340 0.000 0.000 0.201 705 Q C 2.165 178.266 176.000 0.168 0.000 0.972 705 Q CA 1.491 57.497 55.803 0.340 0.000 0.847 705 Q CB -0.046 28.951 28.738 0.432 0.000 0.903 705 Q HN 0.501 nan 8.270 nan 0.000 0.433 706 Q N -0.445 119.436 119.800 0.135 0.000 2.170 706 Q HA -0.064 4.276 4.340 0.000 0.000 0.203 706 Q C 1.827 177.863 176.000 0.061 0.000 0.976 706 Q CA 1.389 57.243 55.803 0.085 0.000 0.858 706 Q CB -0.270 28.514 28.738 0.078 0.000 0.907 706 Q HN 0.427 nan 8.270 nan 0.000 0.433 707 A N -0.192 122.662 122.820 0.058 0.000 1.970 707 A HA 0.019 4.339 4.320 0.000 0.000 0.216 707 A C 1.321 178.908 177.584 0.005 0.000 1.170 707 A CA 0.933 52.985 52.037 0.025 0.000 0.645 707 A CB 0.220 19.231 19.000 0.018 0.000 0.816 707 A HN 0.144 nan 8.150 nan 0.000 0.447 708 S N -0.959 114.747 115.700 0.009 0.000 2.356 708 S HA 0.457 4.927 4.470 0.000 0.000 0.171 708 S C -2.283 172.323 174.600 0.010 0.000 1.399 708 S CA -1.074 57.115 58.200 -0.017 0.000 1.225 708 S CB 0.724 63.885 63.200 -0.065 0.000 1.271 708 S HN 0.020 nan 8.310 nan 0.000 0.427 709 P HA -0.122 nan 4.420 nan 0.000 0.220 709 P C 0.861 178.200 177.300 0.064 0.000 1.155 709 P CA 1.389 64.524 63.100 0.058 0.000 0.880 709 P CB 0.195 31.917 31.700 0.037 0.000 0.790 710 S N -2.332 113.381 115.700 0.023 0.000 2.540 710 S HA 0.106 4.576 4.470 0.000 0.000 0.218 710 S C 1.505 176.094 174.600 -0.018 0.000 0.977 710 S CA -0.341 57.868 58.200 0.014 0.000 0.918 710 S CB -0.626 62.570 63.200 -0.006 0.000 0.806 710 S HN 0.020 nan 8.310 nan 0.000 0.496 711 I N 1.097 121.625 120.570 -0.069 0.000 2.264 711 I HA -0.123 4.047 4.170 0.000 0.000 0.248 711 I C 1.492 177.466 176.117 -0.237 0.000 1.111 711 I CA 1.475 62.656 61.300 -0.198 0.000 1.382 711 I CB -0.140 37.666 38.000 -0.323 0.000 1.060 711 I HN 0.414 nan 8.210 nan 0.000 0.418 712 W N 0.982 122.252 121.300 -0.050 0.000 2.436 712 W HA 0.289 4.949 4.660 0.000 0.000 0.284 712 W C 1.506 177.917 176.519 -0.180 0.000 1.225 712 W CA 0.911 58.183 57.345 -0.121 0.000 1.271 712 W CB -0.688 28.701 29.460 -0.119 0.000 1.114 712 W HN 0.324 nan 8.180 nan 0.000 0.559 713 G N 0.574 109.416 108.800 0.070 0.000 2.758 713 G HA2 -0.256 3.704 3.960 0.000 0.000 0.686 713 G HA3 -0.256 3.704 3.960 0.000 0.000 0.686 713 G C -0.076 174.794 174.900 -0.051 0.000 1.389 713 G CA -0.225 44.862 45.100 -0.021 0.000 0.845 713 G HN 0.166 nan 8.290 nan 0.000 0.572 714 N N 0.279 118.940 118.700 -0.065 0.000 2.200 714 N HA 0.150 4.890 4.740 0.000 0.000 0.224 714 N C 0.332 175.782 175.510 -0.100 0.000 1.179 714 N CA 0.178 53.184 53.050 -0.073 0.000 0.877 714 N CB 0.671 39.136 38.487 -0.038 0.000 1.072 714 N HN 0.634 nan 8.380 nan 0.000 0.519 715 E N 0.810 120.928 120.200 -0.137 0.000 2.408 715 E HA 0.171 4.521 4.350 0.000 0.000 0.259 715 E C 0.363 176.834 176.600 -0.214 0.000 1.110 715 E CA 0.226 56.529 56.400 -0.161 0.000 0.929 715 E CB 0.970 30.558 29.700 -0.187 0.000 0.971 715 E HN -0.077 nan 8.360 nan 0.000 0.438 716 R N 1.184 121.580 120.500 -0.172 0.000 2.589 716 R HA 0.368 4.708 4.340 0.000 0.000 0.293 716 R C -0.622 175.596 176.300 -0.137 0.000 0.963 716 R CA -0.784 55.236 56.100 -0.134 0.000 0.905 716 R CB 0.742 31.021 30.300 -0.034 0.000 1.144 716 R HN 0.389 nan 8.270 nan 0.000 0.459 717 F N 0.930 120.870 119.950 -0.016 0.000 2.429 717 F HA 0.404 4.931 4.527 0.000 0.000 0.348 717 F C 0.802 176.594 175.800 -0.014 0.000 1.109 717 F CA 0.255 58.249 58.000 -0.010 0.000 1.232 717 F CB 1.050 40.048 39.000 -0.002 0.000 1.157 717 F HN 0.502 nan 8.300 nan 0.000 0.564 718 A N 3.042 125.969 122.820 0.178 0.000 2.515 718 A HA 0.664 4.984 4.320 0.000 0.000 0.298 718 A C -1.507 176.094 177.584 0.029 0.000 1.059 718 A CA -0.844 51.237 52.037 0.073 0.000 0.698 718 A CB 1.010 20.032 19.000 0.038 0.000 1.289 718 A HN 0.522 nan 8.150 nan 0.000 0.404 719 L N 1.664 122.862 121.223 -0.042 0.000 2.499 719 L HA 0.126 4.466 4.340 0.000 0.000 0.273 719 L C 0.481 177.323 176.870 -0.047 0.000 1.195 719 L CA 0.692 55.470 54.840 -0.102 0.000 0.882 719 L CB -0.021 41.894 42.059 -0.241 0.000 1.133 719 L HN 0.815 nan 8.230 nan 0.000 0.483 720 D N 5.601 125.986 120.400 -0.025 0.000 2.399 720 D HA 0.106 4.746 4.640 0.000 0.000 0.241 720 D C -1.388 174.912 176.300 0.000 0.000 1.133 720 D CA -0.873 53.131 54.000 0.006 0.000 0.890 720 D CB 1.051 41.866 40.800 0.026 0.000 1.201 720 D HN 0.389 nan 8.370 nan 0.000 0.432 721 P HA -0.135 nan 4.420 nan 0.000 0.225 721 P C 0.770 178.087 177.300 0.030 0.000 1.148 721 P CA 0.750 63.861 63.100 0.018 0.000 0.779 721 P CB 0.003 31.715 31.700 0.021 0.000 0.780 722 S N -1.264 114.458 115.700 0.036 0.000 2.561 722 S HA 0.023 4.493 4.470 0.000 0.000 0.225 722 S C 0.965 175.604 174.600 0.065 0.000 0.977 722 S CA -0.189 58.041 58.200 0.051 0.000 0.926 722 S CB -1.199 62.034 63.200 0.055 0.000 0.769 722 S HN -0.101 nan 8.310 nan 0.000 0.533 723 V N 2.658 122.603 119.914 0.053 0.000 2.585 723 V HA 0.160 4.280 4.120 0.000 0.000 0.296 723 V C 0.272 176.437 176.094 0.118 0.000 1.035 723 V CA -0.249 62.097 62.300 0.076 0.000 1.084 723 V CB 1.016 32.838 31.823 -0.001 0.000 0.953 723 V HN 0.332 nan 8.190 nan 0.000 0.483 724 V N 6.360 126.384 119.914 0.183 0.000 2.407 724 V HA 0.335 4.455 4.120 0.000 0.000 0.278 724 V C 0.225 176.483 176.094 0.272 0.000 1.037 724 V CA -0.756 61.657 62.300 0.188 0.000 0.900 724 V CB 1.403 33.326 31.823 0.167 0.000 0.983 724 V HN 0.818 nan 8.190 nan 0.000 0.459 725 K N 3.129 123.663 120.400 0.223 0.000 2.235 725 K HA 0.657 4.977 4.320 0.000 0.000 0.266 725 K C -0.610 176.071 176.600 0.135 0.000 0.980 725 K CA -0.276 56.165 56.287 0.258 0.000 0.849 725 K CB 1.672 34.326 32.500 0.256 0.000 1.098 725 K HN 0.653 nan 8.250 nan 0.000 0.445 726 S N 1.776 117.547 115.700 0.119 0.000 2.513 726 S HA 0.195 4.665 4.470 0.000 0.000 0.299 726 S C -0.961 173.651 174.600 0.021 0.000 1.087 726 S CA -0.763 57.451 58.200 0.023 0.000 1.012 726 S CB 1.747 64.896 63.200 -0.086 0.000 1.044 726 S HN 0.524 nan 8.310 nan 0.000 0.485 727 E N 2.330 122.528 120.200 -0.003 0.000 2.089 727 E HA 0.466 4.816 4.350 0.000 0.000 0.284 727 E C -0.519 176.075 176.600 -0.010 0.000 1.023 727 E CA -0.533 55.863 56.400 -0.006 0.000 0.819 727 E CB 0.493 30.189 29.700 -0.007 0.000 1.076 727 E HN 0.476 nan 8.360 nan 0.000 0.396 728 V N 1.917 121.829 119.914 -0.003 0.000 3.074 728 V HA 0.572 4.693 4.120 0.000 0.000 0.314 728 V C -0.290 175.792 176.094 -0.019 0.000 1.117 728 V CA -1.204 61.096 62.300 0.000 0.000 1.014 728 V CB 1.458 33.307 31.823 0.044 0.000 1.057 728 V HN 0.568 nan 8.190 nan 0.000 0.438 729 L N 1.883 123.086 121.223 -0.034 0.000 2.426 729 L HA 0.382 4.722 4.340 0.000 0.000 0.271 729 L C 1.564 178.389 176.870 -0.075 0.000 1.169 729 L CA -0.238 54.565 54.840 -0.063 0.000 0.836 729 L CB 0.717 42.720 42.059 -0.093 0.000 1.112 729 L HN 0.810 nan 8.230 nan 0.000 0.465 730 K N 0.855 121.209 120.400 -0.077 0.000 2.148 730 K HA -0.125 4.195 4.320 0.000 0.000 0.204 730 K C 2.058 178.590 176.600 -0.113 0.000 1.050 730 K CA 1.474 57.715 56.287 -0.077 0.000 0.942 730 K CB -0.003 32.457 32.500 -0.067 0.000 0.724 730 K HN 0.793 nan 8.250 nan 0.000 0.446 731 S N 0.311 115.911 115.700 -0.166 0.000 2.406 731 S HA -0.110 4.360 4.470 0.000 0.000 0.228 731 S C 2.016 176.363 174.600 -0.422 0.000 1.020 731 S CA 1.497 59.540 58.200 -0.261 0.000 0.965 731 S CB -0.326 62.696 63.200 -0.297 0.000 0.798 731 S HN 0.395 nan 8.310 nan 0.000 0.488 732 T N -4.052 110.246 114.554 -0.427 0.000 2.959 732 T HA 0.518 4.868 4.350 0.000 0.000 0.254 732 T C 1.567 176.242 174.700 -0.042 0.000 1.003 732 T CA 0.679 62.446 62.100 -0.555 0.000 0.950 732 T CB -0.039 68.406 68.868 -0.705 0.000 1.090 732 T HN 1.192 nan 8.240 nan 0.000 0.503 733 G N 1.258 110.044 108.800 -0.023 0.000 2.155 733 G HA2 -0.231 3.729 3.960 0.000 0.000 0.257 733 G HA3 -0.231 3.729 3.960 0.000 0.000 0.257 733 G C -0.240 174.744 174.900 0.140 0.000 0.983 733 G CA 0.501 45.647 45.100 0.076 0.000 0.676 733 G HN 0.739 nan 8.290 nan 0.000 0.528 734 Q N -0.899 118.946 119.800 0.074 0.000 2.451 734 Q HA 0.500 4.840 4.340 0.000 0.000 0.281 734 Q C -0.091 175.920 176.000 0.017 0.000 1.099 734 Q CA -1.088 54.761 55.803 0.077 0.000 0.806 734 Q CB 1.701 30.506 28.738 0.113 0.000 1.419 734 Q HN 0.274 nan 8.270 nan 0.000 0.427 735 K N 2.332 122.729 120.400 -0.005 0.000 2.527 735 K HA 0.058 4.378 4.320 0.000 0.000 0.278 735 K C -2.189 174.407 176.600 -0.006 0.000 0.981 735 K CA -0.828 55.448 56.287 -0.019 0.000 1.009 735 K CB -0.133 32.343 32.500 -0.040 0.000 0.895 735 K HN 0.329 nan 8.250 nan 0.000 0.493 736 P HA 0.052 nan 4.420 nan 0.000 0.269 736 P C -0.129 177.175 177.300 0.007 0.000 1.209 736 P CA 0.019 63.118 63.100 -0.001 0.000 0.776 736 P CB 1.130 32.826 31.700 -0.007 0.000 0.876 737 G N 1.356 110.167 108.800 0.018 0.000 2.321 737 G HA2 0.353 4.314 3.960 0.000 0.000 0.296 737 G HA3 0.353 4.314 3.960 0.000 0.000 0.296 737 G C -1.571 173.340 174.900 0.019 0.000 1.287 737 G CA -0.889 44.220 45.100 0.015 0.000 0.846 737 G HN 0.662 nan 8.290 nan 0.000 0.508 738 K N -0.794 119.610 120.400 0.005 0.000 2.174 738 K HA 0.776 5.097 4.320 0.000 0.000 0.275 738 K C -0.853 175.735 176.600 -0.020 0.000 1.015 738 K CA -0.683 55.599 56.287 -0.010 0.000 0.933 738 K CB 2.170 34.658 32.500 -0.019 0.000 1.025 738 K HN 0.396 nan 8.250 nan 0.000 0.463 739 V N 1.070 120.947 119.914 -0.062 0.000 2.888 739 V HA 0.225 4.345 4.120 0.000 0.000 0.309 739 V C -0.814 175.174 176.094 -0.178 0.000 1.114 739 V CA -1.052 61.177 62.300 -0.118 0.000 0.940 739 V CB 2.031 33.728 31.823 -0.209 0.000 1.021 739 V HN 0.925 nan 8.190 nan 0.000 0.426 740 S N 2.578 118.180 115.700 -0.162 0.000 2.411 740 S HA 0.481 4.951 4.470 0.000 0.000 0.294 740 S C -0.515 173.939 174.600 -0.242 0.000 1.115 740 S CA -0.382 57.711 58.200 -0.179 0.000 1.071 740 S CB 0.470 63.576 63.200 -0.156 0.000 0.967 740 S HN 0.529 nan 8.310 nan 0.000 0.488 741 V N 7.302 127.074 119.914 -0.236 0.000 2.259 741 V HA 0.250 4.370 4.120 0.000 0.000 0.267 741 V C 0.487 176.494 176.094 -0.144 0.000 1.051 741 V CA -0.492 61.683 62.300 -0.209 0.000 0.830 741 V CB -0.052 31.640 31.823 -0.218 0.000 1.080 741 V HN 1.077 nan 8.190 nan 0.000 0.467 742 E N 2.855 122.935 120.200 -0.200 0.000 2.202 742 E HA -0.183 4.167 4.350 0.000 0.000 0.214 742 E C 0.393 176.933 176.600 -0.100 0.000 1.303 742 E CA 0.627 56.939 56.400 -0.147 0.000 0.714 742 E CB -1.663 27.986 29.700 -0.085 0.000 1.130 742 E HN 1.466 nan 8.360 nan 0.000 0.356 743 G N 0.378 109.112 108.800 -0.110 0.000 2.742 743 G HA2 0.099 4.059 3.960 0.000 0.000 0.686 743 G HA3 0.099 4.059 3.960 0.000 0.000 0.686 743 G C -0.471 174.385 174.900 -0.073 0.000 1.220 743 G CA -0.145 44.908 45.100 -0.079 0.000 0.783 743 G HN 0.825 nan 8.290 nan 0.000 0.646 744 K N -0.452 119.911 120.400 -0.062 0.000 7.329 744 K HA -0.166 4.154 4.320 0.000 0.000 0.591 744 K C 0.006 176.566 176.600 -0.067 0.000 2.583 744 K CA 1.123 57.378 56.287 -0.053 0.000 2.016 744 K CB -0.109 32.366 32.500 -0.041 0.000 2.225 744 K HN 1.091 nan 8.250 nan 0.000 0.215 745 E N 3.982 124.148 120.200 -0.056 0.000 1.936 745 E HA 0.222 4.572 4.350 0.000 0.000 0.267 745 E C -0.604 175.964 176.600 -0.053 0.000 1.076 745 E CA -0.720 55.644 56.400 -0.061 0.000 0.870 745 E CB 0.676 30.348 29.700 -0.047 0.000 1.093 745 E HN 0.343 nan 8.360 nan 0.000 0.411 746 V N 3.845 123.717 119.914 -0.070 0.000 2.555 746 V HA 0.023 4.144 4.120 0.000 0.000 0.286 746 V C 0.388 176.464 176.094 -0.031 0.000 1.044 746 V CA -0.225 62.047 62.300 -0.047 0.000 1.026 746 V CB 1.198 32.986 31.823 -0.058 0.000 0.981 746 V HN 0.636 nan 8.190 nan 0.000 0.480 747 E N 4.533 124.730 120.200 -0.006 0.000 1.963 747 E HA 0.253 4.603 4.350 0.000 0.000 0.274 747 E C -0.675 175.943 176.600 0.029 0.000 1.061 747 E CA -0.316 56.087 56.400 0.006 0.000 0.847 747 E CB 0.688 30.390 29.700 0.003 0.000 1.083 747 E HN 0.459 nan 8.360 nan 0.000 0.402 748 V N 5.753 125.698 119.914 0.051 0.000 2.421 748 V HA 0.244 4.364 4.120 0.000 0.000 0.271 748 V C 0.698 176.817 176.094 0.041 0.000 1.031 748 V CA 0.566 62.920 62.300 0.090 0.000 1.032 748 V CB -0.129 31.799 31.823 0.176 0.000 1.009 748 V HN 0.856 nan 8.190 nan 0.000 0.477 749 T N 1.726 116.294 114.554 0.024 0.000 2.716 749 T HA 0.983 5.333 4.350 0.000 0.000 0.286 749 T C -0.025 174.668 174.700 -0.011 0.000 1.052 749 T CA -0.196 61.905 62.100 0.003 0.000 1.024 749 T CB 2.209 71.079 68.868 0.003 0.000 1.349 749 T HN 1.553 nan 8.240 nan 0.000 0.525 750 G N 0.521 109.310 108.800 -0.017 0.000 2.334 750 G HA2 0.391 4.351 3.960 0.000 0.000 0.315 750 G HA3 0.391 4.351 3.960 0.000 0.000 0.315 750 G C -0.352 174.531 174.900 -0.029 0.000 1.284 750 G CA -0.243 44.842 45.100 -0.025 0.000 0.985 750 G HN 1.851 nan 8.290 nan 0.000 0.504 751 S N -0.653 115.027 115.700 -0.032 0.000 2.558 751 S HA 0.505 4.975 4.470 0.000 0.000 0.291 751 S C 0.695 175.274 174.600 -0.036 0.000 1.306 751 S CA 1.201 59.383 58.200 -0.031 0.000 1.056 751 S CB 0.833 64.014 63.200 -0.032 0.000 0.836 751 S HN 2.130 nan 8.310 nan 0.000 0.504 752 T N -1.027 113.510 114.554 -0.029 0.000 2.926 752 T HA 0.813 5.163 4.350 0.000 0.000 0.289 752 T C -0.400 174.282 174.700 -0.030 0.000 1.054 752 T CA -0.745 61.337 62.100 -0.030 0.000 1.015 752 T CB 1.471 70.325 68.868 -0.022 0.000 1.167 752 T HN 1.260 nan 8.240 nan 0.000 0.526 753 V N -0.250 119.644 119.914 -0.034 0.000 3.178 753 V HA 0.589 4.709 4.120 0.000 0.000 0.302 753 V C -0.856 175.203 176.094 -0.058 0.000 1.262 753 V CA -0.635 61.638 62.300 -0.046 0.000 1.030 753 V CB 2.467 34.257 31.823 -0.056 0.000 1.074 753 V HN 1.230 nan 8.190 nan 0.000 0.438 754 T N 3.625 118.124 114.554 -0.091 0.000 2.832 754 T HA 0.440 4.790 4.350 0.000 0.000 0.296 754 T C -0.227 174.308 174.700 -0.274 0.000 0.968 754 T CA 0.276 62.297 62.100 -0.131 0.000 1.107 754 T CB 1.023 69.821 68.868 -0.116 0.000 0.916 754 T HN 0.775 nan 8.240 nan 0.000 0.517 755 S N 2.292 117.898 115.700 -0.157 0.000 2.502 755 S HA 0.571 5.041 4.470 0.000 0.000 0.304 755 S C -1.348 173.278 174.600 0.044 0.000 1.097 755 S CA -0.786 57.342 58.200 -0.120 0.000 1.045 755 S CB 0.301 63.606 63.200 0.175 0.000 1.019 755 S HN 0.481 nan 8.310 nan 0.000 0.481 756 Y N 2.834 123.226 120.300 0.153 0.000 2.313 756 Y HA 0.549 5.100 4.550 0.000 0.000 0.332 756 Y C -0.237 175.719 175.900 0.094 0.000 1.071 756 Y CA -0.960 57.235 58.100 0.157 0.000 1.169 756 Y CB 0.514 39.008 38.460 0.056 0.000 1.192 756 Y HN 0.617 nan 8.280 nan 0.000 0.487 757 W N 0.149 121.561 121.300 0.187 0.000 2.799 757 W HA 0.693 5.353 4.660 0.000 0.000 0.349 757 W C -0.030 176.552 176.519 0.104 0.000 1.100 757 W CA -1.133 56.283 57.345 0.119 0.000 1.174 757 W CB 1.852 31.364 29.460 0.088 0.000 1.427 757 W HN 0.504 nan 8.180 nan 0.000 0.547 758 A N 1.823 124.817 122.820 0.290 0.000 2.574 758 A HA 0.225 4.545 4.320 0.000 0.000 0.283 758 A C 0.234 177.947 177.584 0.214 0.000 1.270 758 A CA -0.201 51.957 52.037 0.202 0.000 0.945 758 A CB -1.183 17.900 19.000 0.138 0.000 1.127 758 A HN 0.550 nan 8.150 nan 0.000 0.522 759 N N -0.221 118.644 118.700 0.275 0.000 2.909 759 N HA 0.284 5.024 4.740 0.000 0.000 0.326 759 N C 0.841 176.437 175.510 0.143 0.000 1.368 759 N CA -0.100 53.075 53.050 0.207 0.000 0.797 759 N CB 0.213 38.846 38.487 0.243 0.000 1.150 759 N HN -0.022 nan 8.380 nan 0.000 0.550 760 K N -0.997 119.460 120.400 0.094 0.000 2.286 760 K HA 0.127 4.447 4.320 0.000 0.000 0.203 760 K C 1.593 178.206 176.600 0.022 0.000 1.078 760 K CA 1.338 57.659 56.287 0.057 0.000 0.957 760 K CB -0.827 31.698 32.500 0.043 0.000 1.018 760 K HN 0.547 nan 8.250 nan 0.000 0.484 761 S N 0.224 115.916 115.700 -0.013 0.000 2.496 761 S HA 0.265 4.735 4.470 0.000 0.000 0.224 761 S C 1.194 175.701 174.600 -0.155 0.000 0.996 761 S CA 0.415 58.573 58.200 -0.070 0.000 0.927 761 S CB -0.486 62.665 63.200 -0.081 0.000 0.774 761 S HN 0.766 nan 8.310 nan 0.000 0.524 762 G N 1.440 110.118 108.800 -0.203 0.000 2.527 762 G HA2 0.175 4.135 3.960 0.000 0.000 0.227 762 G HA3 0.175 4.135 3.960 0.000 0.000 0.227 762 G C -0.036 174.156 174.900 -1.180 0.000 1.291 762 G CA -0.376 44.439 45.100 -0.474 0.000 0.904 762 G HN 1.384 nan 8.290 nan 0.000 0.577 763 A N 2.209 124.162 122.820 -1.445 0.000 2.440 763 A HA 0.677 4.997 4.320 0.000 0.000 0.251 763 A C -0.912 176.311 177.584 -0.602 0.000 1.089 763 A CA 0.155 51.380 52.037 -1.354 0.000 0.779 763 A CB 0.047 18.710 19.000 -0.561 0.000 1.022 763 A HN 0.840 nan 8.150 nan 0.000 0.492 764 P HA 0.398 nan 4.420 nan 0.000 0.278 764 P C -0.158 177.091 177.300 -0.085 0.000 1.266 764 P CA -0.213 62.776 63.100 -0.186 0.000 0.807 764 P CB 0.961 32.602 31.700 -0.099 0.000 1.094 765 A N 1.228 124.021 122.820 -0.045 0.000 2.425 765 A HA 0.256 4.576 4.320 0.000 0.000 0.242 765 A C 0.468 178.077 177.584 0.041 0.000 1.077 765 A CA 0.118 52.150 52.037 -0.007 0.000 0.781 765 A CB -0.952 18.045 19.000 -0.005 0.000 1.020 765 A HN 0.535 nan 8.150 nan 0.000 0.494 766 T N 2.229 116.821 114.554 0.063 0.000 2.908 766 T HA 0.361 4.712 4.350 0.000 0.000 0.301 766 T C 0.803 175.604 174.700 0.167 0.000 1.019 766 T CA 0.867 63.043 62.100 0.128 0.000 1.152 766 T CB -0.100 68.841 68.868 0.122 0.000 0.966 766 T HN 1.015 nan 8.240 nan 0.000 0.540 767 S N 2.472 118.317 115.700 0.243 0.000 2.715 767 S HA 0.432 4.902 4.470 0.000 0.000 0.307 767 S C 0.697 175.527 174.600 0.382 0.000 1.119 767 S CA -1.014 57.323 58.200 0.227 0.000 0.937 767 S CB 0.846 64.140 63.200 0.157 0.000 1.150 767 S HN 0.663 nan 8.310 nan 0.000 0.521 768 Y N 1.497 121.889 120.300 0.155 0.000 2.145 768 Y HA 0.080 4.630 4.550 0.000 0.000 0.286 768 Y C 1.439 177.465 175.900 0.210 0.000 1.145 768 Y CA 1.386 59.598 58.100 0.186 0.000 1.148 768 Y CB 0.069 38.458 38.460 -0.119 0.000 0.981 768 Y HN 0.564 nan 8.280 nan 0.000 0.507 769 R N 1.508 121.951 120.500 -0.095 0.000 3.657 769 R HA 0.100 4.440 4.340 0.000 0.000 0.220 769 R C 0.376 176.592 176.300 -0.139 0.000 1.548 769 R CA -0.076 55.671 56.100 -0.589 0.000 1.465 769 R CB -0.684 29.369 30.300 -0.410 0.000 1.330 769 R HN 0.466 nan 8.270 nan 0.000 0.707 770 F N -0.953 119.039 119.950 0.069 0.000 2.558 770 F HA 0.252 4.779 4.527 0.000 0.000 0.298 770 F C 0.802 176.666 175.800 0.106 0.000 1.119 770 F CA -0.696 57.365 58.000 0.102 0.000 1.451 770 F CB 0.087 39.124 39.000 0.062 0.000 1.091 770 F HN 0.074 nan 8.300 nan 0.000 0.563 771 A N 1.077 123.684 122.820 -0.354 0.000 2.269 771 A HA 0.626 4.946 4.320 0.000 0.000 0.327 771 A C -0.193 177.318 177.584 -0.120 0.000 1.112 771 A CA -0.781 51.125 52.037 -0.219 0.000 0.865 771 A CB 0.478 19.188 19.000 -0.484 0.000 1.227 771 A HN 0.133 nan 8.150 nan 0.000 0.498 772 I N 1.866 122.382 120.570 -0.091 0.000 2.363 772 I HA 0.441 4.611 4.170 0.000 0.000 0.292 772 I C 1.112 177.086 176.117 -0.239 0.000 1.075 772 I CA 1.308 62.570 61.300 -0.063 0.000 1.333 772 I CB -0.933 37.100 38.000 0.054 0.000 1.415 772 I HN 1.130 nan 8.210 nan 0.000 0.502 773 G N 4.385 112.927 108.800 -0.429 0.000 2.796 773 G HA2 0.364 4.324 3.960 0.000 0.000 0.571 773 G HA3 0.364 4.324 3.960 0.000 0.000 0.571 773 G C -0.155 174.082 174.900 -1.105 0.000 1.370 773 G CA -0.210 44.138 45.100 -1.254 0.000 0.856 773 G HN 1.608 nan 8.290 nan 0.000 0.538 774 G N -1.904 106.045 108.800 -1.419 0.000 2.841 774 G HA2 0.566 4.527 3.960 0.000 0.000 0.684 774 G HA3 0.566 4.527 3.960 0.000 0.000 0.684 774 G C 0.040 174.688 174.900 -0.420 0.000 1.273 774 G CA 0.665 45.291 45.100 -0.790 0.000 0.811 774 G HN 2.640 nan 8.290 nan 0.000 0.631 775 S N 0.441 115.978 115.700 -0.272 0.000 2.681 775 S HA 0.599 5.069 4.470 0.000 0.000 0.270 775 S C 0.972 175.580 174.600 0.014 0.000 1.209 775 S CA 0.255 58.413 58.200 -0.070 0.000 0.988 775 S CB 1.638 64.823 63.200 -0.026 0.000 1.006 775 S HN 0.545 nan 8.310 nan 0.000 0.558 776 D N 1.056 121.500 120.400 0.072 0.000 2.144 776 D HA -0.082 4.558 4.640 0.000 0.000 0.199 776 D C 2.172 178.531 176.300 0.099 0.000 0.984 776 D CA 1.704 55.784 54.000 0.132 0.000 0.834 776 D CB -0.725 40.123 40.800 0.080 0.000 0.955 776 D HN 0.682 nan 8.370 nan 0.000 0.465 777 A N 1.611 124.437 122.820 0.009 0.000 1.902 777 A HA -0.187 4.133 4.320 0.000 0.000 0.217 777 A C 1.850 179.345 177.584 -0.147 0.000 1.181 777 A CA 1.596 53.616 52.037 -0.028 0.000 0.623 777 A CB -0.335 18.647 19.000 -0.031 0.000 0.818 777 A HN 0.022 nan 8.150 nan 0.000 0.443 778 D N -1.079 119.103 120.400 -0.364 0.000 2.104 778 D HA -0.182 4.458 4.640 0.000 0.000 0.194 778 D C 1.649 177.528 176.300 -0.702 0.000 0.994 778 D CA 1.517 54.949 54.000 -0.947 0.000 0.830 778 D CB -0.470 39.511 40.800 -1.364 0.000 0.959 778 D HN 0.586 nan 8.370 nan 0.000 0.452 779 Y N 1.069 121.178 120.300 -0.318 0.000 2.293 779 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 779 Y C 2.635 178.599 175.900 0.108 0.000 1.137 779 Y CA 0.955 58.975 58.100 -0.134 0.000 1.202 779 Y CB -0.307 38.128 38.460 -0.042 0.000 0.990 779 Y HN 0.024 nan 8.280 nan 0.000 0.537 780 Q N 0.297 120.248 119.800 0.251 0.000 2.084 780 Q HA -0.227 4.114 4.340 0.000 0.000 0.202 780 Q C 2.280 178.388 176.000 0.181 0.000 0.978 780 Q CA 1.605 57.559 55.803 0.253 0.000 0.844 780 Q CB -0.271 28.561 28.738 0.157 0.000 0.898 780 Q HN 0.439 nan 8.270 nan 0.000 0.426 781 N N -0.036 118.708 118.700 0.074 0.000 2.142 781 N HA -0.157 4.583 4.740 0.000 0.000 0.186 781 N C 1.651 177.224 175.510 0.106 0.000 1.023 781 N CA 1.392 54.490 53.050 0.081 0.000 0.852 781 N CB -0.111 38.419 38.487 0.072 0.000 0.998 781 N HN 0.323 nan 8.380 nan 0.000 0.424 782 A N 0.460 123.319 122.820 0.063 0.000 1.845 782 A HA -0.130 4.191 4.320 0.000 0.000 0.215 782 A C 2.085 179.682 177.584 0.022 0.000 1.195 782 A CA 1.267 53.325 52.037 0.035 0.000 0.616 782 A CB -1.493 17.467 19.000 -0.068 0.000 0.832 782 A HN 0.541 nan 8.150 nan 0.000 0.443 783 W N -0.033 121.342 121.300 0.125 0.000 2.392 783 W HA -0.107 4.553 4.660 0.000 0.000 0.279 783 W C 2.946 179.504 176.519 0.064 0.000 1.225 783 W CA 1.267 58.666 57.345 0.089 0.000 1.233 783 W CB -0.084 29.433 29.460 0.096 0.000 1.122 783 W HN 0.378 nan 8.180 nan 0.000 0.561 784 S N -0.708 115.156 115.700 0.273 0.000 2.368 784 S HA -0.217 4.254 4.470 0.000 0.000 0.225 784 S C 2.100 176.772 174.600 0.119 0.000 1.030 784 S CA 1.884 60.189 58.200 0.175 0.000 0.999 784 S CB -0.641 62.638 63.200 0.130 0.000 0.844 784 S HN 0.185 nan 8.310 nan 0.000 0.459 785 S N 0.352 116.102 115.700 0.084 0.000 2.377 785 S HA 0.080 4.550 4.470 0.000 0.000 0.223 785 S C 1.806 176.416 174.600 0.017 0.000 1.030 785 S CA 0.981 59.202 58.200 0.034 0.000 0.970 785 S CB -0.510 62.693 63.200 0.004 0.000 0.830 785 S HN 0.594 nan 8.310 nan 0.000 0.473 786 I N 1.228 121.798 120.570 0.000 0.000 2.127 786 I HA -0.156 4.014 4.170 0.000 0.000 0.241 786 I C 2.296 178.452 176.117 0.066 0.000 1.075 786 I CA 1.246 62.525 61.300 -0.035 0.000 1.334 786 I CB -0.555 37.337 38.000 -0.179 0.000 1.040 786 I HN 0.197 nan 8.210 nan 0.000 0.405 787 V N 1.079 121.091 119.914 0.163 0.000 2.343 787 V HA -0.203 3.917 4.120 0.000 0.000 0.247 787 V C 2.569 178.710 176.094 0.078 0.000 1.051 787 V CA 2.136 64.520 62.300 0.141 0.000 1.036 787 V CB -1.475 30.446 31.823 0.163 0.000 0.654 787 V HN 0.586 nan 8.190 nan 0.000 0.451 788 G N -1.113 107.728 108.800 0.069 0.000 2.453 788 G HA2 0.186 4.146 3.960 0.000 0.000 0.215 788 G HA3 0.186 4.146 3.960 0.000 0.000 0.215 788 G C 0.585 175.500 174.900 0.025 0.000 1.201 788 G CA 1.395 46.521 45.100 0.043 0.000 0.784 788 G HN 0.929 nan 8.290 nan 0.000 0.545 789 S N 0.000 115.709 115.700 0.014 0.000 2.498 789 S HA 0.000 4.470 4.470 0.000 0.000 0.327 789 S CA 0.000 nan 58.200 nan 0.000 1.107 789 S CB 0.000 nan 63.200 nan 0.000 0.593 789 S HN 0.000 nan 8.310 nan 0.000 0.517