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 3jwu_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW 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 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.237 176.300 -0.105 0.000 0.893 299 R CA 0.000 56.024 56.100 -0.126 0.000 0.921 299 R CB 0.000 30.096 30.300 -0.341 0.000 0.687 300 F N 3.205 123.212 119.950 0.095 0.000 2.424 300 F HA 0.469 3.199 4.527 -2.994 0.000 0.356 300 F C -0.084 175.772 175.800 0.093 0.000 1.110 300 F CA -0.306 57.760 58.000 0.110 0.000 1.161 300 F CB 0.886 39.918 39.000 0.052 0.000 1.115 300 F HN -0.011 nan 8.300 nan 0.000 0.507 301 L N 4.276 125.646 121.223 0.246 0.000 2.329 301 L HA 0.490 3.033 4.340 -2.994 0.000 0.279 301 L C -0.320 176.623 176.870 0.122 0.000 1.014 301 L CA -0.911 53.983 54.840 0.091 0.000 0.814 301 L CB 1.883 43.868 42.059 -0.124 0.000 1.257 301 L HN 0.536 nan 8.230 nan 0.000 0.424 302 K N 2.267 122.713 120.400 0.076 0.000 2.159 302 K HA 0.609 3.133 4.320 -2.994 0.000 0.266 302 K C -0.924 175.690 176.600 0.023 0.000 0.975 302 K CA -0.626 55.688 56.287 0.045 0.000 0.865 302 K CB 2.193 34.702 32.500 0.014 0.000 1.087 302 K HN 0.399 nan 8.250 nan 0.000 0.446 303 V N -0.445 119.454 119.914 -0.024 0.000 2.555 303 V HA 0.565 2.889 4.120 -2.994 0.000 0.302 303 V C -0.683 175.349 176.094 -0.104 0.000 1.038 303 V CA -0.952 61.328 62.300 -0.034 0.000 0.887 303 V CB 1.549 33.353 31.823 -0.032 0.000 0.991 303 V HN 0.722 nan 8.190 nan 0.000 0.434 304 K N 3.148 123.496 120.400 -0.086 0.000 2.259 304 K HA 0.439 2.963 4.320 -2.994 0.000 0.252 304 K C -0.861 175.637 176.600 -0.170 0.000 0.936 304 K CA -0.699 55.444 56.287 -0.240 0.000 0.810 304 K CB 1.774 33.977 32.500 -0.496 0.000 1.143 304 K HN 0.899 nan 8.250 nan 0.000 0.427 305 N N 3.912 122.504 118.700 -0.180 0.000 2.437 305 N HA 0.089 3.033 4.740 -2.994 0.000 0.259 305 N C -0.262 175.193 175.510 -0.091 0.000 0.983 305 N CA -0.294 52.750 53.050 -0.009 0.000 0.937 305 N CB 0.478 38.981 38.487 0.027 0.000 1.122 305 N HN 0.664 nan 8.380 nan 0.000 0.499 306 W N 2.062 123.435 121.300 0.121 0.000 2.937 306 W HA 0.130 2.993 4.660 -2.994 0.000 0.245 306 W C 2.025 178.587 176.519 0.073 0.000 1.306 306 W CA -0.125 57.284 57.345 0.106 0.000 1.470 306 W CB 0.371 29.919 29.460 0.146 0.000 1.132 306 W HN 0.644 nan 8.180 nan 0.000 0.675 307 E N -0.289 120.030 120.200 0.199 0.000 2.127 307 E HA -0.111 2.442 4.350 -2.994 0.000 0.191 307 E C 1.912 178.520 176.600 0.014 0.000 0.964 307 E CA 1.679 58.097 56.400 0.031 0.000 0.832 307 E CB 0.144 29.790 29.700 -0.091 0.000 0.790 307 E HN 0.226 nan 8.360 nan 0.000 0.465 308 T N -2.711 111.849 114.554 0.009 0.000 3.001 308 T HA 0.091 2.645 4.350 -2.994 0.000 0.251 308 T C 0.538 175.204 174.700 -0.057 0.000 1.040 308 T CA 0.344 62.432 62.100 -0.019 0.000 0.985 308 T CB 0.337 69.198 68.868 -0.012 0.000 1.011 308 T HN 0.048 nan 8.240 nan 0.000 0.509 309 D N 0.249 120.586 120.400 -0.104 0.000 2.978 309 D HA -0.132 2.712 4.640 -2.994 0.000 0.205 309 D C -0.139 176.060 176.300 -0.167 0.000 1.093 309 D CA 0.521 54.415 54.000 -0.177 0.000 1.006 309 D CB -1.670 39.050 40.800 -0.133 0.000 1.116 309 D HN 0.410 nan 8.370 nan 0.000 0.419 310 V N 1.490 121.328 119.914 -0.127 0.000 2.540 310 V HA 0.077 2.400 4.120 -2.994 0.000 0.297 310 V C 0.834 176.832 176.094 -0.159 0.000 1.024 310 V CA 0.200 62.429 62.300 -0.119 0.000 1.105 310 V CB 1.491 33.262 31.823 -0.087 0.000 0.938 310 V HN -0.063 nan 8.190 nan 0.000 0.482 311 V N 7.324 127.146 119.914 -0.153 0.000 2.448 311 V HA 0.508 2.832 4.120 -2.994 0.000 0.295 311 V C -0.081 175.918 176.094 -0.157 0.000 1.025 311 V CA -0.508 61.693 62.300 -0.165 0.000 0.859 311 V CB 1.604 33.338 31.823 -0.149 0.000 0.988 311 V HN 0.627 nan 8.190 nan 0.000 0.431 312 L N 3.381 124.471 121.223 -0.221 0.000 2.330 312 L HA 0.700 3.244 4.340 -2.994 0.000 0.271 312 L C 0.064 176.878 176.870 -0.094 0.000 1.013 312 L CA -0.444 54.236 54.840 -0.266 0.000 0.816 312 L CB 2.284 43.877 42.059 -0.777 0.000 1.287 312 L HN 0.513 nan 8.230 nan 0.000 0.435 313 T N 0.079 114.700 114.554 0.112 0.000 2.779 313 T HA 0.204 2.758 4.350 -2.994 0.000 0.280 313 T C -0.832 174.126 174.700 0.430 0.000 0.987 313 T CA -0.432 61.804 62.100 0.226 0.000 0.966 313 T CB 1.270 70.234 68.868 0.161 0.000 0.933 313 T HN 0.433 nan 8.240 nan 0.000 0.442 314 D N 2.390 123.044 120.400 0.423 0.000 2.329 314 D HA 0.222 3.066 4.640 -2.994 0.000 0.232 314 D C 0.841 177.314 176.300 0.289 0.000 1.088 314 D CA -0.315 53.911 54.000 0.378 0.000 0.835 314 D CB 1.481 42.519 40.800 0.396 0.000 1.078 314 D HN 0.626 nan 8.370 nan 0.000 0.495 315 T N 1.020 115.641 114.554 0.112 0.000 2.985 315 T HA -0.019 2.535 4.350 -2.994 0.000 0.254 315 T C 1.772 176.310 174.700 -0.269 0.000 1.021 315 T CA -0.260 61.788 62.100 -0.087 0.000 0.957 315 T CB 0.200 69.037 68.868 -0.051 0.000 1.047 315 T HN 0.245 nan 8.240 nan 0.000 0.511 316 L N 2.962 124.085 121.223 -0.167 0.000 2.201 316 L HA -0.020 2.524 4.340 -2.994 0.000 0.212 316 L C 2.587 179.241 176.870 -0.360 0.000 1.105 316 L CA 1.658 56.386 54.840 -0.186 0.000 0.775 316 L CB -0.824 41.197 42.059 -0.063 0.000 0.913 316 L HN 0.543 nan 8.230 nan 0.000 0.440 317 H N -0.887 117.769 119.070 -0.689 0.000 2.457 317 H HA -0.165 2.595 4.556 -2.994 0.000 0.297 317 H C 1.881 176.904 175.328 -0.509 0.000 1.092 317 H CA 1.640 57.015 56.048 -1.122 0.000 1.309 317 H CB -0.816 28.255 29.762 -1.152 0.000 1.382 317 H HN 0.439 nan 8.280 nan 0.000 0.535 318 L N 0.424 121.079 121.223 -0.946 0.000 2.362 318 L HA -0.083 2.461 4.340 -2.994 0.000 0.219 318 L C 1.945 178.623 176.870 -0.320 0.000 1.134 318 L CA 1.135 55.611 54.840 -0.605 0.000 0.807 318 L CB -0.200 41.494 42.059 -0.608 0.000 0.927 318 L HN 0.171 nan 8.230 nan 0.000 0.447 319 K N -0.486 119.755 120.400 -0.266 0.000 2.417 319 K HA 0.069 2.593 4.320 -2.994 0.000 0.196 319 K C 0.808 177.367 176.600 -0.069 0.000 1.023 319 K CA -0.168 56.035 56.287 -0.140 0.000 1.122 319 K CB 0.408 32.843 32.500 -0.108 0.000 0.850 319 K HN 0.090 nan 8.250 nan 0.000 0.521 320 S N 0.329 115.984 115.700 -0.075 0.000 2.565 320 S HA 0.082 2.755 4.470 -2.994 0.000 0.276 320 S C 0.889 175.493 174.600 0.008 0.000 1.326 320 S CA -0.378 57.834 58.200 0.020 0.000 1.045 320 S CB 1.054 64.299 63.200 0.076 0.000 0.918 320 S HN 0.226 nan 8.310 nan 0.000 0.505 321 T N 4.252 118.823 114.554 0.029 0.000 3.085 321 T HA 0.276 2.830 4.350 -2.994 0.000 0.241 321 T C 0.709 175.424 174.700 0.026 0.000 0.988 321 T CA -0.203 61.908 62.100 0.018 0.000 1.117 321 T CB -0.397 68.481 68.868 0.016 0.000 0.978 321 T HN 0.531 nan 8.240 nan 0.000 0.454 322 L N 2.044 123.288 121.223 0.035 0.000 2.467 322 L HA 0.287 2.830 4.340 -2.994 0.000 0.270 322 L C 0.429 177.324 176.870 0.042 0.000 1.205 322 L CA -0.241 54.619 54.840 0.033 0.000 0.828 322 L CB 0.324 42.399 42.059 0.027 0.000 1.101 322 L HN 0.237 nan 8.230 nan 0.000 0.479 323 E N -0.246 119.975 120.200 0.036 0.000 2.283 323 E HA 0.139 2.693 4.350 -2.994 0.000 0.271 323 E C 0.447 177.074 176.600 0.044 0.000 1.031 323 E CA -0.038 56.386 56.400 0.039 0.000 0.868 323 E CB 1.275 30.994 29.700 0.032 0.000 1.094 323 E HN 0.710 nan 8.360 nan 0.000 0.401 324 T N -1.528 113.056 114.554 0.049 0.000 3.051 324 T HA 0.225 2.778 4.350 -2.994 0.000 0.255 324 T C 1.385 176.113 174.700 0.047 0.000 1.085 324 T CA 0.404 62.535 62.100 0.052 0.000 1.109 324 T CB 0.232 69.137 68.868 0.062 0.000 0.921 324 T HN 0.770 nan 8.240 nan 0.000 0.488 325 G N 0.537 109.363 108.800 0.043 0.000 2.308 325 G HA2 -0.252 1.912 3.960 -2.994 0.000 0.221 325 G HA3 -0.252 1.912 3.960 -2.994 0.000 0.221 325 G C 0.413 175.338 174.900 0.042 0.000 1.032 325 G CA -0.239 44.887 45.100 0.043 0.000 0.623 325 G HN 0.747 nan 8.290 nan 0.000 0.506 326 C N 1.944 121.268 119.300 0.041 0.000 2.649 326 C HA 0.765 3.429 4.460 -2.994 0.000 0.377 326 C C 1.174 176.180 174.990 0.028 0.000 1.321 326 C CA 0.791 59.830 59.018 0.035 0.000 2.368 326 C CB 0.711 28.470 27.740 0.032 0.000 2.597 326 C HN 1.120 nan 8.230 nan 0.000 0.678 327 T N -1.671 112.896 114.554 0.022 0.000 2.804 327 T HA 0.381 2.935 4.350 -2.994 0.000 0.290 327 T C 0.289 174.963 174.700 -0.044 0.000 1.099 327 T CA -0.494 61.609 62.100 0.004 0.000 1.011 327 T CB 1.019 69.910 68.868 0.039 0.000 1.291 327 T HN 0.497 nan 8.240 nan 0.000 0.523 328 E N -0.187 119.933 120.200 -0.133 0.000 2.265 328 E HA -0.061 2.493 4.350 -2.994 0.000 0.196 328 E C 1.495 177.913 176.600 -0.303 0.000 0.996 328 E CA 1.262 57.510 56.400 -0.255 0.000 0.832 328 E CB -0.190 29.282 29.700 -0.379 0.000 0.756 328 E HN 0.574 nan 8.360 nan 0.000 0.491 329 H N -1.468 117.607 119.070 0.008 0.000 2.654 329 H HA 0.386 3.145 4.556 -2.994 0.000 0.264 329 H C 0.186 175.518 175.328 0.006 0.000 0.954 329 H CA 0.159 56.211 56.048 0.006 0.000 1.199 329 H CB 1.000 30.766 29.762 0.007 0.000 1.446 329 H HN 0.099 nan 8.280 nan 0.000 0.516 330 I N 0.314 120.942 120.570 0.096 0.000 2.692 330 I HA 0.197 2.571 4.170 -2.994 0.000 0.293 330 I C -1.234 174.907 176.117 0.039 0.000 1.200 330 I CA -0.729 60.609 61.300 0.064 0.000 1.036 330 I CB 2.255 40.295 38.000 0.066 0.000 1.258 330 I HN 0.004 nan 8.210 nan 0.000 0.421 331 C N 7.601 126.919 119.300 0.030 0.000 2.303 331 C HA 0.552 3.216 4.460 -2.994 0.000 0.326 331 C C 0.722 175.734 174.990 0.036 0.000 1.285 331 C CA -0.492 58.542 59.018 0.027 0.000 1.675 331 C CB 0.579 28.328 27.740 0.013 0.000 2.289 331 C HN 0.860 nan 8.230 nan 0.000 0.512 332 M N 4.654 124.280 119.600 0.045 0.000 2.560 332 M HA 0.187 2.871 4.480 -2.994 0.000 0.297 332 M C 1.863 178.205 176.300 0.071 0.000 1.201 332 M CA 0.097 55.429 55.300 0.054 0.000 0.973 332 M CB 0.149 32.780 32.600 0.053 0.000 1.401 332 M HN 1.025 nan 8.290 nan 0.000 0.497 333 G N 1.179 110.021 108.800 0.070 0.000 2.499 333 G HA2 -0.229 1.935 3.960 -2.994 0.000 0.221 333 G HA3 -0.229 1.935 3.960 -2.994 0.000 0.221 333 G C 1.362 176.348 174.900 0.143 0.000 1.109 333 G CA 1.556 46.714 45.100 0.097 0.000 0.749 333 G HN 0.584 nan 8.290 nan 0.000 0.568 334 S N -0.379 115.396 115.700 0.125 0.000 2.554 334 S HA 0.385 3.059 4.470 -2.994 0.000 0.226 334 S C 0.571 175.261 174.600 0.150 0.000 0.980 334 S CA -0.696 57.596 58.200 0.154 0.000 0.939 334 S CB 0.203 63.468 63.200 0.109 0.000 0.832 334 S HN 0.037 nan 8.310 nan 0.000 0.486 335 I N 2.794 123.441 120.570 0.129 0.000 2.533 335 I HA 0.172 2.546 4.170 -2.994 0.000 0.284 335 I C 1.724 177.937 176.117 0.160 0.000 1.109 335 I CA -0.007 61.362 61.300 0.115 0.000 1.412 335 I CB -0.042 38.006 38.000 0.080 0.000 1.396 335 I HN 0.284 nan 8.210 nan 0.000 0.543 336 M N 5.720 125.417 119.600 0.162 0.000 2.117 336 M HA -0.059 2.624 4.480 -2.994 0.000 0.262 336 M C 0.448 176.804 176.300 0.093 0.000 1.065 336 M CA 1.745 57.170 55.300 0.208 0.000 1.114 336 M CB -0.140 32.559 32.600 0.165 0.000 1.361 336 M HN 0.398 nan 8.290 nan 0.000 0.408 337 L N 1.502 122.750 121.223 0.042 0.000 2.433 337 L HA 0.372 2.916 4.340 -2.994 0.000 0.256 337 L C -2.228 174.672 176.870 0.051 0.000 1.063 337 L CA -1.511 53.345 54.840 0.027 0.000 0.922 337 L CB 0.331 42.366 42.059 -0.040 0.000 1.238 337 L HN 0.042 nan 8.230 nan 0.000 0.466 351 K N 0.267 120.689 120.400 0.036 0.000 2.097 351 K HA -0.118 2.405 4.320 -2.994 0.000 0.206 351 K C 1.094 177.732 176.600 0.064 0.000 1.049 351 K CA 1.881 58.192 56.287 0.039 0.000 0.933 351 K CB -0.205 32.301 32.500 0.009 0.000 0.717 351 K HN 0.457 nan 8.250 nan 0.000 0.442 352 D N 0.849 121.283 120.400 0.056 0.000 2.144 352 D HA -0.121 2.723 4.640 -2.994 0.000 0.200 352 D C 1.940 178.292 176.300 0.086 0.000 0.978 352 D CA 1.104 55.147 54.000 0.072 0.000 0.833 352 D CB -0.053 40.775 40.800 0.047 0.000 0.961 352 D HN 0.240 nan 8.370 nan 0.000 0.470 353 Q N -0.498 119.343 119.800 0.069 0.000 2.172 353 Q HA -0.027 2.517 4.340 -2.994 0.000 0.200 353 Q C 1.852 177.902 176.000 0.083 0.000 0.964 353 Q CA 0.426 56.267 55.803 0.063 0.000 0.855 353 Q CB 0.060 28.825 28.738 0.045 0.000 0.918 353 Q HN 0.193 nan 8.270 nan 0.000 0.444 354 L N -0.271 121.019 121.223 0.111 0.000 2.179 354 L HA -0.040 2.503 4.340 -2.994 0.000 0.208 354 L C 1.845 178.828 176.870 0.188 0.000 1.096 354 L CA 1.270 56.199 54.840 0.148 0.000 0.779 354 L CB -0.416 41.743 42.059 0.166 0.000 0.922 354 L HN 0.092 nan 8.230 nan 0.000 0.443 355 F N 1.930 121.883 119.950 0.005 0.000 2.113 355 F HA -0.008 2.722 4.527 -2.994 0.000 0.297 355 F C -0.546 175.249 175.800 -0.008 0.000 1.103 355 F CA 0.909 58.892 58.000 -0.028 0.000 1.248 355 F CB -1.713 37.265 39.000 -0.037 0.000 0.999 355 F HN 0.151 nan 8.300 nan 0.000 0.475 356 P HA -0.172 nan 4.420 nan 0.000 0.217 356 P C 2.238 179.471 177.300 -0.111 0.000 1.150 356 P CA 1.633 64.618 63.100 -0.192 0.000 0.832 356 P CB -0.197 31.465 31.700 -0.063 0.000 0.787 357 L N -0.410 120.804 121.223 -0.015 0.000 2.012 357 L HA -0.170 2.374 4.340 -2.994 0.000 0.210 357 L C 2.799 179.724 176.870 0.091 0.000 1.073 357 L CA 1.790 56.659 54.840 0.048 0.000 0.748 357 L CB -1.271 40.832 42.059 0.074 0.000 0.891 357 L HN -0.047 nan 8.230 nan 0.000 0.431 358 A N 0.006 122.861 122.820 0.059 0.000 1.902 358 A HA -0.255 2.269 4.320 -2.994 0.000 0.217 358 A C 2.401 180.009 177.584 0.040 0.000 1.181 358 A CA 2.003 54.084 52.037 0.072 0.000 0.623 358 A CB -0.456 18.436 19.000 -0.180 0.000 0.818 358 A HN 0.344 nan 8.150 nan 0.000 0.443 359 K N -0.231 120.055 120.400 -0.191 0.000 2.026 359 K HA -0.207 2.317 4.320 -2.994 0.000 0.208 359 K C 2.121 178.705 176.600 -0.027 0.000 1.048 359 K CA 1.618 57.776 56.287 -0.215 0.000 0.929 359 K CB -0.235 31.959 32.500 -0.511 0.000 0.713 359 K HN 0.581 nan 8.250 nan 0.000 0.439 360 E N -0.144 120.053 120.200 -0.005 0.000 2.097 360 E HA -0.240 2.313 4.350 -2.994 0.000 0.196 360 E C 1.899 178.579 176.600 0.133 0.000 1.000 360 E CA 1.480 57.917 56.400 0.061 0.000 0.804 360 E CB -0.220 29.514 29.700 0.056 0.000 0.740 360 E HN 0.408 nan 8.360 nan 0.000 0.454 361 F N 1.110 121.096 119.950 0.059 0.000 2.146 361 F HA -0.100 2.632 4.527 -2.992 0.000 0.298 361 F C 2.014 177.891 175.800 0.129 0.000 1.096 361 F CA 1.143 59.206 58.000 0.105 0.000 1.275 361 F CB -0.238 38.838 39.000 0.127 0.000 1.008 361 F HN -0.029 nan 8.300 nan 0.000 0.480 362 L N 0.071 121.301 121.223 0.012 0.000 2.056 362 L HA -0.201 2.343 4.340 -2.994 0.000 0.207 362 L C 2.212 179.096 176.870 0.024 0.000 1.078 362 L CA 1.322 56.176 54.840 0.025 0.000 0.749 362 L CB -0.885 41.328 42.059 0.256 0.000 0.901 362 L HN 0.079 nan 8.230 nan 0.000 0.433 363 D N 0.051 120.514 120.400 0.104 0.000 2.116 363 D HA -0.255 2.588 4.640 -2.994 0.000 0.193 363 D C 2.217 178.547 176.300 0.050 0.000 0.998 363 D CA 1.740 55.828 54.000 0.147 0.000 0.836 363 D CB -0.275 40.712 40.800 0.313 0.000 0.951 363 D HN 0.556 nan 8.370 nan 0.000 0.449 364 Q N -0.464 119.306 119.800 -0.050 0.000 2.119 364 Q HA -0.211 2.332 4.340 -2.994 0.000 0.201 364 Q C 2.273 178.086 176.000 -0.310 0.000 0.972 364 Q CA 0.969 56.708 55.803 -0.107 0.000 0.847 364 Q CB -0.715 28.004 28.738 -0.032 0.000 0.903 364 Q HN 0.349 nan 8.270 nan 0.000 0.433 365 Y N 0.817 120.676 120.300 -0.734 0.000 2.070 365 Y HA -0.280 2.475 4.550 -2.993 0.000 0.280 365 Y C 1.689 177.112 175.900 -0.795 0.000 1.148 365 Y CA 1.743 59.139 58.100 -1.173 0.000 1.125 365 Y CB -0.654 37.003 38.460 -1.339 0.000 0.975 365 Y HN 0.113 nan 8.280 nan 0.000 0.492 366 Y N -0.760 119.109 120.300 -0.719 0.000 2.333 366 Y HA -0.197 2.557 4.550 -2.994 0.000 0.290 366 Y C 3.061 178.692 175.900 -0.448 0.000 1.144 366 Y CA 1.716 59.385 58.100 -0.718 0.000 1.228 366 Y CB -0.648 37.246 38.460 -0.944 0.000 0.985 366 Y HN 0.214 nan 8.280 nan 0.000 0.542 367 S N -0.614 114.994 115.700 -0.153 0.000 2.383 367 S HA -0.186 2.487 4.470 -2.994 0.000 0.227 367 S C 2.330 176.825 174.600 -0.175 0.000 1.026 367 S CA 1.372 59.530 58.200 -0.069 0.000 0.981 367 S CB -0.560 62.596 63.200 -0.074 0.000 0.818 367 S HN 0.603 nan 8.310 nan 0.000 0.472 368 S N 2.044 117.568 115.700 -0.293 0.000 2.402 368 S HA -0.046 2.628 4.470 -2.994 0.000 0.229 368 S C 1.714 176.168 174.600 -0.243 0.000 1.021 368 S CA 1.066 59.138 58.200 -0.214 0.000 0.974 368 S CB -0.925 62.172 63.200 -0.171 0.000 0.800 368 S HN 0.804 nan 8.310 nan 0.000 0.484 369 I N -2.112 118.197 120.570 -0.435 0.000 3.810 369 I HA 0.389 2.763 4.170 -2.994 0.000 0.322 369 I C -0.054 175.946 176.117 -0.195 0.000 1.288 369 I CA -0.451 60.644 61.300 -0.342 0.000 1.143 369 I CB -0.532 37.148 38.000 -0.532 0.000 1.012 369 I HN 0.042 nan 8.210 nan 0.000 0.423 370 K N 1.545 121.859 120.400 -0.142 0.000 3.117 370 K HA -0.178 2.346 4.320 -2.994 0.000 0.269 370 K C 0.288 176.882 176.600 -0.011 0.000 1.098 370 K CA 0.618 56.872 56.287 -0.055 0.000 0.785 370 K CB -1.640 30.836 32.500 -0.041 0.000 1.242 370 K HN 0.563 nan 8.250 nan 0.000 0.491 371 R N 0.218 120.720 120.500 0.003 0.000 2.659 371 R HA 0.179 2.723 4.340 -2.994 0.000 0.418 371 R C -0.346 176.026 176.300 0.119 0.000 1.076 371 R CA -0.464 55.684 56.100 0.080 0.000 1.093 371 R CB 0.333 30.713 30.300 0.133 0.000 1.400 371 R HN 0.166 nan 8.270 nan 0.000 0.583 372 F N 0.825 120.758 119.950 -0.029 0.000 2.578 372 F HA 0.183 2.913 4.527 -2.994 0.000 0.381 372 F C 1.430 177.302 175.800 0.121 0.000 1.069 372 F CA 1.700 59.710 58.000 0.017 0.000 1.231 372 F CB 0.762 39.742 39.000 -0.034 0.000 1.086 372 F HN 0.427 nan 8.300 nan 0.000 0.564 373 G N 3.374 112.026 108.800 -0.246 0.000 2.148 373 G HA2 -0.295 1.868 3.960 -2.994 0.000 0.254 373 G HA3 -0.295 1.868 3.960 -2.994 0.000 0.254 373 G C 0.284 175.118 174.900 -0.111 0.000 0.981 373 G CA 0.410 45.367 45.100 -0.238 0.000 0.670 373 G HN 1.131 nan 8.290 nan 0.000 0.528 374 S N -1.153 114.511 115.700 -0.059 0.000 2.686 374 S HA 0.611 3.284 4.470 -2.994 0.000 0.270 374 S C 1.364 175.895 174.600 -0.114 0.000 1.194 374 S CA 0.412 58.581 58.200 -0.051 0.000 0.990 374 S CB 1.739 64.942 63.200 0.005 0.000 1.029 374 S HN 0.326 nan 8.310 nan 0.000 0.560 375 K N 0.052 120.403 120.400 -0.082 0.000 2.031 375 K HA 0.016 2.540 4.320 -2.994 0.000 0.205 375 K C 2.402 178.929 176.600 -0.121 0.000 1.049 375 K CA 1.039 57.267 56.287 -0.098 0.000 0.939 375 K CB -0.920 31.547 32.500 -0.056 0.000 0.717 375 K HN 0.733 nan 8.250 nan 0.000 0.438 376 A N 0.901 123.679 122.820 -0.070 0.000 1.958 376 A HA -0.274 2.249 4.320 -2.994 0.000 0.221 376 A C 2.013 179.400 177.584 -0.328 0.000 1.178 376 A CA 1.958 53.969 52.037 -0.044 0.000 0.642 376 A CB -1.025 18.060 19.000 0.142 0.000 0.816 376 A HN 0.607 nan 8.150 nan 0.000 0.453 377 H N -1.432 117.156 119.070 -0.804 0.000 2.270 377 H HA -0.124 2.635 4.556 -2.994 0.000 0.299 377 H C 2.107 177.019 175.328 -0.695 0.000 1.077 377 H CA 1.547 56.752 56.048 -1.405 0.000 1.294 377 H CB -0.106 29.049 29.762 -1.011 0.000 1.371 377 H HN 0.336 nan 8.280 nan 0.000 0.491 378 M N 1.054 120.322 119.600 -0.553 0.000 2.108 378 M HA -0.170 2.514 4.480 -2.994 0.000 0.261 378 M C 1.750 177.892 176.300 -0.262 0.000 1.066 378 M CA 1.194 56.220 55.300 -0.456 0.000 1.107 378 M CB -0.917 31.486 32.600 -0.327 0.000 1.356 378 M HN 0.356 nan 8.290 nan 0.000 0.406 379 D N -0.155 120.127 120.400 -0.197 0.000 2.104 379 D HA -0.183 2.661 4.640 -2.994 0.000 0.194 379 D C 2.062 178.324 176.300 -0.064 0.000 0.994 379 D CA 1.427 55.364 54.000 -0.105 0.000 0.830 379 D CB -0.339 40.420 40.800 -0.067 0.000 0.959 379 D HN 0.291 nan 8.370 nan 0.000 0.452 380 R N 0.397 120.860 120.500 -0.062 0.000 2.081 380 R HA -0.103 2.441 4.340 -2.994 0.000 0.235 380 R C 2.203 178.521 176.300 0.030 0.000 1.131 380 R CA 0.876 56.999 56.100 0.039 0.000 0.960 380 R CB -0.796 29.602 30.300 0.163 0.000 0.856 380 R HN 0.102 nan 8.270 nan 0.000 0.436 381 L N 0.947 122.152 121.223 -0.030 0.000 2.012 381 L HA -0.143 2.400 4.340 -2.994 0.000 0.210 381 L C 2.321 179.221 176.870 0.050 0.000 1.073 381 L CA 2.319 57.166 54.840 0.011 0.000 0.748 381 L CB -0.649 41.350 42.059 -0.101 0.000 0.891 381 L HN 0.372 nan 8.230 nan 0.000 0.431 382 E N -0.462 119.726 120.200 -0.020 0.000 2.077 382 E HA -0.284 2.270 4.350 -2.994 0.000 0.193 382 E C 2.147 178.724 176.600 -0.038 0.000 0.989 382 E CA 1.660 58.039 56.400 -0.035 0.000 0.800 382 E CB -0.198 29.469 29.700 -0.055 0.000 0.746 382 E HN 0.569 nan 8.360 nan 0.000 0.452 383 E N -0.546 119.645 120.200 -0.015 0.000 2.077 383 E HA -0.160 2.394 4.350 -2.994 0.000 0.193 383 E C 1.991 178.590 176.600 -0.001 0.000 0.989 383 E CA 1.423 57.823 56.400 -0.001 0.000 0.800 383 E CB 0.084 29.800 29.700 0.027 0.000 0.746 383 E HN 0.220 nan 8.360 nan 0.000 0.452 384 V N 2.238 122.151 119.914 -0.001 0.000 2.307 384 V HA -0.278 2.045 4.120 -2.994 0.000 0.245 384 V C 2.508 178.543 176.094 -0.100 0.000 1.045 384 V CA 1.949 64.214 62.300 -0.057 0.000 1.024 384 V CB -0.864 30.862 31.823 -0.161 0.000 0.651 384 V HN 0.457 nan 8.190 nan 0.000 0.449 385 N N 0.593 119.220 118.700 -0.121 0.000 2.094 385 N HA -0.251 2.692 4.740 -2.994 0.000 0.191 385 N C 1.872 177.206 175.510 -0.294 0.000 1.023 385 N CA 1.845 54.641 53.050 -0.423 0.000 0.857 385 N CB -0.054 38.127 38.487 -0.509 0.000 1.013 385 N HN 0.520 nan 8.380 nan 0.000 0.426 386 K N 0.398 120.702 120.400 -0.159 0.000 2.103 386 K HA -0.092 2.432 4.320 -2.994 0.000 0.204 386 K C 1.974 178.534 176.600 -0.067 0.000 1.052 386 K CA 0.869 57.092 56.287 -0.107 0.000 0.945 386 K CB -0.052 32.407 32.500 -0.068 0.000 0.722 386 K HN 0.311 nan 8.250 nan 0.000 0.443 387 E N 1.096 121.275 120.200 -0.035 0.000 2.107 387 E HA -0.125 2.428 4.350 -2.994 0.000 0.191 387 E C 1.890 178.501 176.600 0.018 0.000 0.982 387 E CA 0.695 57.105 56.400 0.015 0.000 0.809 387 E CB 0.088 29.833 29.700 0.075 0.000 0.756 387 E HN 0.201 nan 8.360 nan 0.000 0.459 388 I N 0.872 121.436 120.570 -0.011 0.000 2.226 388 I HA -0.232 2.142 4.170 -2.994 0.000 0.245 388 I C 2.496 178.585 176.117 -0.046 0.000 1.100 388 I CA 1.351 62.648 61.300 -0.006 0.000 1.374 388 I CB -0.153 37.820 38.000 -0.045 0.000 1.057 388 I HN 0.171 nan 8.210 nan 0.000 0.413 389 E N 0.079 120.219 120.200 -0.101 0.000 2.204 389 E HA -0.206 2.348 4.350 -2.994 0.000 0.194 389 E C 2.170 178.739 176.600 -0.052 0.000 0.989 389 E CA 1.298 57.642 56.400 -0.093 0.000 0.824 389 E CB 0.105 29.727 29.700 -0.130 0.000 0.756 389 E HN 0.342 nan 8.360 nan 0.000 0.477 390 S N -1.251 114.427 115.700 -0.037 0.000 2.384 390 S HA -0.063 2.610 4.470 -2.994 0.000 0.217 390 S C 2.030 176.626 174.600 -0.007 0.000 1.041 390 S CA 1.309 59.497 58.200 -0.020 0.000 0.948 390 S CB -0.291 62.900 63.200 -0.016 0.000 0.872 390 S HN 0.450 nan 8.310 nan 0.000 0.512 391 T N -1.080 113.478 114.554 0.006 0.000 3.044 391 T HA 0.223 2.777 4.350 -2.994 0.000 0.250 391 T C 1.226 175.934 174.700 0.014 0.000 1.081 391 T CA 1.233 63.340 62.100 0.012 0.000 1.040 391 T CB -0.029 68.853 68.868 0.022 0.000 0.962 391 T HN 1.245 nan 8.240 nan 0.000 0.506 392 S N -1.021 114.691 115.700 0.019 0.000 2.691 392 S HA -0.209 2.465 4.470 -2.994 0.000 0.262 392 S C 0.295 174.928 174.600 0.055 0.000 1.284 392 S CA 1.485 59.701 58.200 0.026 0.000 1.372 392 S CB -2.567 60.641 63.200 0.013 0.000 1.693 392 S HN 1.076 nan 8.310 nan 0.000 0.647 393 T N -0.148 114.450 114.554 0.073 0.000 2.618 393 T HA 0.764 3.317 4.350 -2.994 0.000 0.286 393 T C -1.245 173.591 174.700 0.227 0.000 1.027 393 T CA 0.046 62.217 62.100 0.119 0.000 1.063 393 T CB 1.464 70.337 68.868 0.009 0.000 1.440 393 T HN 1.432 nan 8.240 nan 0.000 0.505 394 Y N -0.840 119.460 120.300 0.000 0.000 2.725 394 Y HA 0.796 3.551 4.550 -2.992 0.000 0.333 394 Y C -1.607 174.302 175.900 0.016 0.000 1.242 394 Y CA -1.269 56.842 58.100 0.018 0.000 1.059 394 Y CB 1.019 39.507 38.460 0.046 0.000 1.306 394 Y HN 0.376 nan 8.280 nan 0.000 0.454 395 Q N 2.159 121.983 119.800 0.041 0.000 2.333 395 Q HA 0.475 3.019 4.340 -2.994 0.000 0.267 395 Q C -1.041 174.981 176.000 0.038 0.000 1.012 395 Q CA -0.788 54.989 55.803 -0.043 0.000 0.824 395 Q CB 2.929 31.682 28.738 0.024 0.000 1.290 395 Q HN 0.785 nan 8.270 nan 0.000 0.449 396 L N 2.148 123.350 121.223 -0.034 0.000 2.397 396 L HA 0.218 2.762 4.340 -2.994 0.000 0.271 396 L C 0.846 177.742 176.870 0.043 0.000 1.148 396 L CA -0.413 54.452 54.840 0.041 0.000 0.825 396 L CB 0.332 42.380 42.059 -0.018 0.000 1.117 396 L HN 0.208 nan 8.230 nan 0.000 0.456 397 K N 1.622 122.055 120.400 0.055 0.000 2.276 397 K HA 0.011 2.535 4.320 -2.994 0.000 0.259 397 K C 0.442 177.029 176.600 -0.022 0.000 1.001 397 K CA -0.291 56.007 56.287 0.019 0.000 0.927 397 K CB 0.634 33.141 32.500 0.013 0.000 0.969 397 K HN 0.467 nan 8.250 nan 0.000 0.490 398 D N 0.801 121.189 120.400 -0.020 0.000 2.104 398 D HA -0.162 2.681 4.640 -2.994 0.000 0.194 398 D C 1.763 178.039 176.300 -0.039 0.000 0.994 398 D CA 2.191 56.170 54.000 -0.035 0.000 0.830 398 D CB -0.299 40.488 40.800 -0.022 0.000 0.959 398 D HN 0.749 nan 8.370 nan 0.000 0.452 399 T N -0.908 113.624 114.554 -0.037 0.000 2.720 399 T HA -0.178 2.376 4.350 -2.994 0.000 0.268 399 T C 1.767 176.397 174.700 -0.118 0.000 1.037 399 T CA 1.344 63.424 62.100 -0.034 0.000 1.144 399 T CB -0.438 68.432 68.868 0.004 0.000 0.864 399 T HN 0.244 nan 8.240 nan 0.000 0.444 400 E N 0.838 120.893 120.200 -0.241 0.000 2.107 400 E HA 0.058 2.612 4.350 -2.994 0.000 0.191 400 E C 2.098 178.752 176.600 0.090 0.000 0.982 400 E CA 0.759 57.057 56.400 -0.170 0.000 0.809 400 E CB -0.278 29.398 29.700 -0.040 0.000 0.756 400 E HN 0.338 nan 8.360 nan 0.000 0.459 401 L N 0.958 122.165 121.223 -0.026 0.000 2.027 401 L HA -0.132 2.412 4.340 -2.994 0.000 0.206 401 L C 2.025 178.858 176.870 -0.062 0.000 1.074 401 L CA 1.519 56.294 54.840 -0.107 0.000 0.745 401 L CB -0.119 41.836 42.059 -0.173 0.000 0.898 401 L HN 0.079 nan 8.230 nan 0.000 0.433 402 I N -1.740 118.825 120.570 -0.008 0.000 2.252 402 I HA -0.315 2.059 4.170 -2.994 0.000 0.245 402 I C 2.346 178.553 176.117 0.151 0.000 1.102 402 I CA 1.547 62.865 61.300 0.030 0.000 1.385 402 I CB -0.510 37.504 38.000 0.024 0.000 1.064 402 I HN 0.332 nan 8.210 nan 0.000 0.414 403 Y N 1.692 122.057 120.300 0.109 0.000 2.128 403 Y HA -0.211 2.542 4.550 -2.994 0.000 0.284 403 Y C 2.413 178.484 175.900 0.285 0.000 1.154 403 Y CA 1.734 59.977 58.100 0.237 0.000 1.149 403 Y CB -0.769 37.812 38.460 0.202 0.000 0.976 403 Y HN 0.089 nan 8.280 nan 0.000 0.505 404 G N -0.226 108.753 108.800 0.298 0.000 2.418 404 G HA2 -0.260 1.904 3.960 -2.994 0.000 0.217 404 G HA3 -0.260 1.904 3.960 -2.994 0.000 0.217 404 G C 1.798 176.669 174.900 -0.048 0.000 1.158 404 G CA 0.985 46.172 45.100 0.144 0.000 0.771 404 G HN 0.616 nan 8.290 nan 0.000 0.545 405 A N 0.722 123.505 122.820 -0.061 0.000 1.902 405 A HA 0.024 2.548 4.320 -2.994 0.000 0.217 405 A C 2.301 179.923 177.584 0.063 0.000 1.181 405 A CA 1.931 53.923 52.037 -0.074 0.000 0.623 405 A CB -0.334 18.629 19.000 -0.061 0.000 0.818 405 A HN 0.368 nan 8.150 nan 0.000 0.443 406 K N -1.462 119.025 120.400 0.144 0.000 2.097 406 K HA -0.136 2.388 4.320 -2.994 0.000 0.205 406 K C 1.906 178.599 176.600 0.155 0.000 1.050 406 K CA 1.589 58.048 56.287 0.287 0.000 0.938 406 K CB -0.247 32.455 32.500 0.338 0.000 0.718 406 K HN 0.639 nan 8.250 nan 0.000 0.442 407 H N -0.231 118.766 119.070 -0.121 0.000 2.436 407 H HA 0.063 2.822 4.556 -2.994 0.000 0.294 407 H C 1.844 177.034 175.328 -0.230 0.000 1.048 407 H CA 1.135 57.001 56.048 -0.305 0.000 1.353 407 H CB 0.003 29.466 29.762 -0.497 0.000 1.414 407 H HN 0.227 nan 8.280 nan 0.000 0.536 408 A N 0.318 123.045 122.820 -0.156 0.000 1.933 408 A HA -0.199 2.325 4.320 -2.994 0.000 0.218 408 A C 2.017 179.579 177.584 -0.036 0.000 1.175 408 A CA 1.431 53.250 52.037 -0.362 0.000 0.628 408 A CB -0.876 17.494 19.000 -1.050 0.000 0.814 408 A HN 0.598 nan 8.150 nan 0.000 0.444 409 W N 0.822 122.112 121.300 -0.017 0.000 2.379 409 W HA -0.084 2.782 4.660 -2.990 0.000 0.307 409 W C 2.318 178.801 176.519 -0.060 0.000 1.200 409 W CA 1.393 58.792 57.345 0.090 0.000 1.297 409 W CB -0.727 28.782 29.460 0.082 0.000 1.140 409 W HN 0.339 nan 8.180 nan 0.000 0.507 410 R N 0.260 120.664 120.500 -0.160 0.000 2.117 410 R HA -0.204 2.339 4.340 -2.994 0.000 0.243 410 R C 1.434 177.538 176.300 -0.326 0.000 1.143 410 R CA 1.861 57.618 56.100 -0.570 0.000 0.968 410 R CB -0.515 29.034 30.300 -1.252 0.000 0.863 410 R HN 0.121 nan 8.270 nan 0.000 0.444 411 N N 0.006 118.589 118.700 -0.195 0.000 2.398 411 N HA 0.033 2.977 4.740 -2.994 0.000 0.188 411 N C -0.478 174.990 175.510 -0.069 0.000 1.122 411 N CA 0.507 53.476 53.050 -0.135 0.000 0.866 411 N CB 0.649 39.069 38.487 -0.112 0.000 0.970 411 N HN 0.142 nan 8.380 nan 0.000 0.462 412 A N 1.067 123.899 122.820 0.022 0.000 2.545 412 A HA 0.167 2.691 4.320 -2.994 0.000 0.297 412 A C 1.409 178.994 177.584 0.003 0.000 1.340 412 A CA -0.215 51.850 52.037 0.047 0.000 1.016 412 A CB -0.214 18.884 19.000 0.163 0.000 1.122 412 A HN 0.269 nan 8.150 nan 0.000 0.537 413 S N 2.623 118.283 115.700 -0.065 0.000 2.474 413 S HA -0.128 2.546 4.470 -2.994 0.000 0.235 413 S C 1.436 176.008 174.600 -0.047 0.000 0.997 413 S CA 0.941 59.103 58.200 -0.062 0.000 0.949 413 S CB -0.186 62.941 63.200 -0.122 0.000 0.766 413 S HN 0.752 nan 8.310 nan 0.000 0.517 414 R N -0.323 120.122 120.500 -0.092 0.000 2.317 414 R HA 0.262 2.806 4.340 -2.994 0.000 0.208 414 R C 0.145 176.460 176.300 0.025 0.000 0.914 414 R CA 0.036 56.096 56.100 -0.066 0.000 1.060 414 R CB -0.084 30.006 30.300 -0.351 0.000 1.015 414 R HN 0.438 nan 8.270 nan 0.000 0.498 415 C N 0.481 119.789 119.300 0.013 0.000 2.255 415 C HA 0.234 2.898 4.460 -2.994 0.000 0.326 415 C C 1.908 176.870 174.990 -0.047 0.000 1.258 415 C CA -0.718 58.332 59.018 0.053 0.000 1.676 415 C CB 0.523 28.373 27.740 0.184 0.000 2.314 415 C HN 0.273 nan 8.230 nan 0.000 0.509 416 V N 5.936 125.771 119.914 -0.132 0.000 3.041 416 V HA 0.147 2.471 4.120 -2.994 0.000 0.260 416 V C 1.887 178.014 176.094 0.056 0.000 1.105 416 V CA 2.341 64.470 62.300 -0.285 0.000 1.125 416 V CB -0.191 31.493 31.823 -0.233 0.000 0.730 416 V HN 1.078 nan 8.190 nan 0.000 0.479 417 G N -0.823 108.042 108.800 0.109 0.000 3.314 417 G HA2 0.014 2.178 3.960 -2.994 0.000 0.238 417 G HA3 0.014 2.178 3.960 -2.994 0.000 0.238 417 G C 1.313 176.257 174.900 0.073 0.000 1.184 417 G CA -0.291 44.887 45.100 0.130 0.000 0.806 417 G HN 0.442 nan 8.290 nan 0.000 0.536 418 R N -0.219 120.256 120.500 -0.041 0.000 2.280 418 R HA 0.159 2.703 4.340 -2.994 0.000 0.207 418 R C 2.070 177.865 176.300 -0.842 0.000 1.043 418 R CA 0.042 55.828 56.100 -0.523 0.000 1.006 418 R CB -0.181 29.901 30.300 -0.363 0.000 0.885 418 R HN 0.427 nan 8.270 nan 0.000 0.467 419 I N 1.088 121.272 120.570 -0.644 0.000 2.399 419 I HA -0.305 2.068 4.170 -2.994 0.000 0.254 419 I C 1.317 177.259 176.117 -0.292 0.000 1.146 419 I CA 1.424 62.466 61.300 -0.430 0.000 1.412 419 I CB 0.152 38.113 38.000 -0.066 0.000 1.076 419 I HN 0.226 nan 8.210 nan 0.000 0.432 420 Q N 0.383 119.963 119.800 -0.367 0.000 2.403 420 Q HA -0.092 2.452 4.340 -2.994 0.000 0.203 420 Q C 1.582 177.131 176.000 -0.751 0.000 0.932 420 Q CA 0.374 55.973 55.803 -0.341 0.000 0.945 420 Q CB -0.133 28.580 28.738 -0.042 0.000 1.045 420 Q HN 0.792 nan 8.270 nan 0.000 0.511 421 W N 0.904 121.542 121.300 -1.104 0.000 2.350 421 W HA -0.166 2.697 4.660 -2.995 0.000 0.289 421 W C 1.256 177.470 176.519 -0.507 0.000 1.215 421 W CA 1.462 57.996 57.345 -1.352 0.000 1.236 421 W CB -1.188 27.640 29.460 -1.055 0.000 1.130 421 W HN 0.149 nan 8.180 nan 0.000 0.541 422 S N 0.574 115.417 115.700 -1.429 0.000 2.562 422 S HA 0.066 2.740 4.470 -2.994 0.000 0.221 422 S C 0.688 175.016 174.600 -0.453 0.000 0.975 422 S CA 0.108 57.607 58.200 -1.168 0.000 0.918 422 S CB -0.429 61.870 63.200 -1.503 0.000 0.772 422 S HN 0.241 nan 8.310 nan 0.000 0.531 423 K N 1.378 121.616 120.400 -0.271 0.000 2.385 423 K HA 0.463 2.987 4.320 -2.994 0.000 0.229 423 K C -1.444 175.245 176.600 0.148 0.000 1.089 423 K CA -0.382 55.877 56.287 -0.047 0.000 1.060 423 K CB 0.820 33.315 32.500 -0.008 0.000 1.698 423 K HN 0.215 nan 8.250 nan 0.000 0.469 424 L N 1.692 122.990 121.223 0.124 0.000 2.409 424 L HA 0.299 2.843 4.340 -2.994 0.000 0.272 424 L C -1.104 175.758 176.870 -0.013 0.000 0.980 424 L CA -0.549 54.389 54.840 0.163 0.000 0.826 424 L CB 1.930 44.159 42.059 0.283 0.000 1.268 424 L HN 0.274 nan 8.230 nan 0.000 0.407 425 Q N 3.225 122.964 119.800 -0.102 0.000 2.294 425 Q HA 0.547 3.091 4.340 -2.994 0.000 0.257 425 Q C -1.589 174.074 176.000 -0.561 0.000 0.955 425 Q CA -0.167 55.413 55.803 -0.372 0.000 0.936 425 Q CB 1.313 29.754 28.738 -0.494 0.000 1.188 425 Q HN 0.538 nan 8.270 nan 0.000 0.420 426 V N 6.026 125.617 119.914 -0.538 0.000 2.347 426 V HA 0.409 2.733 4.120 -2.994 0.000 0.280 426 V C -0.773 174.989 176.094 -0.553 0.000 1.021 426 V CA -0.559 61.486 62.300 -0.424 0.000 0.847 426 V CB 0.459 32.147 31.823 -0.225 0.000 0.990 426 V HN 0.647 nan 8.190 nan 0.000 0.444 427 F N 2.732 122.545 119.950 -0.227 0.000 2.361 427 F HA 0.369 3.104 4.527 -2.986 0.000 0.364 427 F C 0.495 176.117 175.800 -0.297 0.000 1.120 427 F CA -1.090 56.770 58.000 -0.233 0.000 1.102 427 F CB 0.988 39.858 39.000 -0.217 0.000 1.183 427 F HN 0.433 nan 8.300 nan 0.000 0.476 428 D N 3.241 123.591 120.400 -0.083 0.000 2.352 428 D HA 0.349 3.193 4.640 -2.994 0.000 0.245 428 D C 0.184 176.288 176.300 -0.326 0.000 1.224 428 D CA 0.119 53.996 54.000 -0.205 0.000 0.879 428 D CB 1.126 41.852 40.800 -0.124 0.000 1.057 428 D HN 0.603 nan 8.370 nan 0.000 0.491 429 A N 4.664 127.102 122.820 -0.638 0.000 2.630 429 A HA 0.164 2.688 4.320 -2.994 0.000 0.290 429 A C 1.616 178.886 177.584 -0.524 0.000 1.267 429 A CA -0.399 50.999 52.037 -1.065 0.000 0.950 429 A CB 0.001 17.827 19.000 -1.956 0.000 1.144 429 A HN 0.559 nan 8.150 nan 0.000 0.527 430 R N 0.567 120.890 120.500 -0.294 0.000 2.280 430 R HA -0.088 2.456 4.340 -2.994 0.000 0.207 430 R C 0.837 177.084 176.300 -0.088 0.000 1.043 430 R CA 1.224 57.225 56.100 -0.165 0.000 1.006 430 R CB 0.050 30.298 30.300 -0.085 0.000 0.885 430 R HN 0.681 nan 8.270 nan 0.000 0.467 431 D N -0.516 119.865 120.400 -0.031 0.000 2.340 431 D HA -0.068 2.776 4.640 -2.994 0.000 0.220 431 D C 0.345 176.729 176.300 0.139 0.000 1.039 431 D CA -0.183 53.856 54.000 0.064 0.000 0.866 431 D CB -0.517 40.341 40.800 0.098 0.000 0.913 431 D HN -0.008 nan 8.370 nan 0.000 0.523 432 C N 1.520 120.907 119.300 0.145 0.000 2.662 432 C HA 0.390 3.054 4.460 -2.994 0.000 0.420 432 C C 1.889 177.064 174.990 0.309 0.000 1.314 432 C CA 0.792 59.986 59.018 0.294 0.000 1.963 432 C CB -0.073 27.901 27.740 0.390 0.000 2.686 432 C HN 0.554 nan 8.230 nan 0.000 0.609 433 T N 0.405 115.175 114.554 0.361 0.000 2.969 433 T HA 0.269 2.823 4.350 -2.994 0.000 0.258 433 T C 0.336 175.221 174.700 0.309 0.000 0.962 433 T CA 0.591 62.918 62.100 0.379 0.000 0.903 433 T CB -0.089 68.921 68.868 0.237 0.000 1.177 433 T HN 0.879 nan 8.240 nan 0.000 0.511 434 T N -1.897 112.825 114.554 0.281 0.000 2.865 434 T HA 0.806 3.360 4.350 -2.994 0.000 0.294 434 T C 1.312 176.123 174.700 0.186 0.000 1.119 434 T CA -0.251 61.963 62.100 0.191 0.000 1.007 434 T CB 1.429 70.411 68.868 0.189 0.000 1.225 434 T HN 0.047 nan 8.240 nan 0.000 0.515 435 A N -0.125 122.795 122.820 0.166 0.000 1.930 435 A HA 0.015 2.539 4.320 -2.994 0.000 0.217 435 A C 1.963 179.580 177.584 0.056 0.000 1.175 435 A CA 1.601 53.724 52.037 0.142 0.000 0.627 435 A CB -1.404 17.732 19.000 0.226 0.000 0.815 435 A HN 0.992 nan 8.150 nan 0.000 0.443 436 H N -0.586 118.565 119.070 0.136 0.000 2.387 436 H HA -0.025 5.357 4.556 1.376 0.000 0.299 436 H C 2.357 177.697 175.328 0.019 0.000 1.090 436 H CA 1.613 57.680 56.048 0.033 0.000 1.332 436 H CB -0.252 29.611 29.762 0.168 0.000 1.386 436 H HN 0.482 nan 8.280 nan 0.000 0.516 437 G N -0.025 108.901 108.800 0.211 0.000 2.418 437 G HA2 -0.259 1.905 3.960 -2.994 0.000 0.217 437 G HA3 -0.259 1.905 3.960 -2.994 0.000 0.217 437 G C 1.601 176.658 174.900 0.262 0.000 1.158 437 G CA 1.006 46.231 45.100 0.208 0.000 0.771 437 G HN 0.294 nan 8.290 nan 0.000 0.545 438 M N -0.490 119.217 119.600 0.180 0.000 2.117 438 M HA 0.066 2.750 4.480 -2.994 0.000 0.262 438 M C 2.296 178.629 176.300 0.055 0.000 1.065 438 M CA 1.181 56.531 55.300 0.082 0.000 1.114 438 M CB -0.425 32.008 32.600 -0.278 0.000 1.361 438 M HN 0.292 nan 8.290 nan 0.000 0.408 439 F N 1.463 121.213 119.950 -0.333 0.000 2.095 439 F HA -0.319 2.465 4.527 -2.905 0.000 0.298 439 F C 2.163 177.843 175.800 -0.199 0.000 1.104 439 F CA 2.040 59.750 58.000 -0.483 0.000 1.232 439 F CB -0.293 37.998 39.000 -1.181 0.000 0.987 439 F HN 0.164 nan 8.300 nan 0.000 0.475 440 N N -0.232 118.288 118.700 -0.300 0.000 2.036 440 N HA -0.287 2.657 4.740 -2.994 0.000 0.195 440 N C 1.826 177.174 175.510 -0.270 0.000 1.037 440 N CA 2.323 55.175 53.050 -0.330 0.000 0.855 440 N CB -0.913 37.459 38.487 -0.191 0.000 1.033 440 N HN 0.505 nan 8.380 nan 0.000 0.423 441 Y N 0.286 120.542 120.300 -0.073 0.000 2.151 441 Y HA -0.124 2.626 4.550 -3.000 0.000 0.284 441 Y C 2.238 178.096 175.900 -0.070 0.000 1.166 441 Y CA 1.166 59.238 58.100 -0.047 0.000 1.163 441 Y CB -0.122 38.413 38.460 0.126 0.000 0.974 441 Y HN 0.148 nan 8.280 nan 0.000 0.511 442 I N -1.639 119.001 120.570 0.118 0.000 2.252 442 I HA -0.327 2.047 4.170 -2.994 0.000 0.245 442 I C 2.311 178.351 176.117 -0.130 0.000 1.102 442 I CA 0.782 62.091 61.300 0.014 0.000 1.385 442 I CB -0.462 37.541 38.000 0.004 0.000 1.064 442 I HN 0.298 nan 8.210 nan 0.000 0.414 443 C N 0.847 119.939 119.300 -0.346 0.000 2.413 443 C HA -0.160 2.504 4.460 -2.994 0.000 0.276 443 C C 2.634 177.513 174.990 -0.184 0.000 1.248 443 C CA 0.948 59.762 59.018 -0.340 0.000 1.742 443 C CB -1.450 25.953 27.740 -0.562 0.000 2.017 443 C HN 0.551 nan 8.230 nan 0.000 0.481 444 N N -0.068 118.508 118.700 -0.206 0.000 2.104 444 N HA -0.153 2.791 4.740 -2.994 0.000 0.190 444 N C 1.436 176.846 175.510 -0.167 0.000 1.024 444 N CA 1.613 54.539 53.050 -0.207 0.000 0.853 444 N CB -0.891 37.409 38.487 -0.313 0.000 1.008 444 N HN 0.766 nan 8.380 nan 0.000 0.424 445 H N 0.350 119.269 119.070 -0.251 0.000 2.290 445 H HA -0.046 2.713 4.556 -2.994 0.000 0.298 445 H C 1.864 177.220 175.328 0.048 0.000 1.087 445 H CA 1.776 57.760 56.048 -0.107 0.000 1.291 445 H CB 0.033 29.785 29.762 -0.017 0.000 1.369 445 H HN -0.085 nan 8.280 nan 0.000 0.492 446 V N 0.994 121.046 119.914 0.229 0.000 2.282 446 V HA -0.300 2.024 4.120 -2.994 0.000 0.249 446 V C 2.506 178.678 176.094 0.130 0.000 1.057 446 V CA 2.374 64.764 62.300 0.151 0.000 1.032 446 V CB -0.579 31.256 31.823 0.020 0.000 0.645 446 V HN 0.437 nan 8.190 nan 0.000 0.447 447 K N -1.073 119.374 120.400 0.077 0.000 2.057 447 K HA -0.223 2.300 4.320 -2.994 0.000 0.206 447 K C 2.272 178.926 176.600 0.090 0.000 1.050 447 K CA 1.770 58.092 56.287 0.057 0.000 0.935 447 K CB -0.356 32.155 32.500 0.019 0.000 0.715 447 K HN 0.515 nan 8.250 nan 0.000 0.439 448 Y N 0.787 121.103 120.300 0.027 0.000 2.128 448 Y HA -0.237 2.516 4.550 -2.995 0.000 0.284 448 Y C 1.966 177.934 175.900 0.113 0.000 1.154 448 Y CA 1.924 60.071 58.100 0.078 0.000 1.149 448 Y CB -0.424 38.119 38.460 0.138 0.000 0.976 448 Y HN 0.159 nan 8.280 nan 0.000 0.505 449 A N -1.010 121.939 122.820 0.216 0.000 1.929 449 A HA -0.114 2.410 4.320 -2.994 0.000 0.216 449 A C 2.193 179.822 177.584 0.076 0.000 1.176 449 A CA 1.993 54.127 52.037 0.162 0.000 0.628 449 A CB -1.185 18.005 19.000 0.316 0.000 0.816 449 A HN 0.512 nan 8.150 nan 0.000 0.444 450 T N -0.217 114.383 114.554 0.077 0.000 2.737 450 T HA -0.097 2.457 4.350 -2.994 0.000 0.265 450 T C 1.076 175.776 174.700 0.000 0.000 1.038 450 T CA 1.297 63.433 62.100 0.059 0.000 1.144 450 T CB -0.386 68.519 68.868 0.061 0.000 0.866 450 T HN 0.638 nan 8.240 nan 0.000 0.434 451 N N 1.160 119.832 118.700 -0.046 0.000 2.725 451 N HA -0.223 2.721 4.740 -2.994 0.000 0.251 451 N C -0.396 175.085 175.510 -0.048 0.000 1.031 451 N CA 0.754 53.753 53.050 -0.085 0.000 0.720 451 N CB -1.595 36.799 38.487 -0.155 0.000 0.930 451 N HN 0.599 nan 8.380 nan 0.000 0.543 452 K N -2.402 117.983 120.400 -0.026 0.000 3.016 452 K HA -0.220 2.304 4.320 -2.994 0.000 0.262 452 K C 1.031 177.616 176.600 -0.026 0.000 1.043 452 K CA 1.020 57.294 56.287 -0.022 0.000 0.761 452 K CB -1.796 30.689 32.500 -0.025 0.000 1.230 452 K HN 0.964 nan 8.250 nan 0.000 0.485 453 G N 0.443 109.234 108.800 -0.016 0.000 2.213 453 G HA2 -0.332 1.831 3.960 -2.994 0.000 0.226 453 G HA3 -0.332 1.831 3.960 -2.994 0.000 0.226 453 G C -0.163 174.723 174.900 -0.023 0.000 0.992 453 G CA 0.125 45.216 45.100 -0.015 0.000 0.632 453 G HN 0.510 nan 8.290 nan 0.000 0.511 454 N N 1.246 119.920 118.700 -0.043 0.000 3.083 454 N HA 0.457 3.401 4.740 -2.994 0.000 0.260 454 N C 0.609 176.084 175.510 -0.059 0.000 1.163 454 N CA -0.528 52.478 53.050 -0.074 0.000 1.060 454 N CB -0.111 38.328 38.487 -0.080 0.000 1.345 454 N HN 0.335 nan 8.380 nan 0.000 0.515 455 L N 2.335 123.548 121.223 -0.017 0.000 2.485 455 L HA 0.208 2.752 4.340 -2.994 0.000 0.275 455 L C 0.563 177.538 176.870 0.176 0.000 1.207 455 L CA 0.172 55.080 54.840 0.113 0.000 0.855 455 L CB 0.384 42.612 42.059 0.282 0.000 1.114 455 L HN 0.357 nan 8.230 nan 0.000 0.485 456 R N 1.563 122.167 120.500 0.174 0.000 2.621 456 R HA 0.391 2.935 4.340 -2.994 0.000 0.292 456 R C -0.775 175.687 176.300 0.271 0.000 0.969 456 R CA -0.690 55.540 56.100 0.217 0.000 0.887 456 R CB 2.081 32.371 30.300 -0.017 0.000 1.180 456 R HN 0.548 nan 8.270 nan 0.000 0.450 457 S N 1.275 117.146 115.700 0.285 0.000 2.564 457 S HA 0.516 3.190 4.470 -2.994 0.000 0.278 457 S C -0.329 174.330 174.600 0.098 0.000 1.333 457 S CA -0.254 58.011 58.200 0.109 0.000 1.048 457 S CB 1.248 64.467 63.200 0.032 0.000 0.900 457 S HN 0.691 nan 8.310 nan 0.000 0.505 458 A N 2.540 125.370 122.820 0.017 0.000 2.606 458 A HA 0.814 3.338 4.320 -2.994 0.000 0.293 458 A C -1.294 176.275 177.584 -0.025 0.000 1.082 458 A CA -0.654 51.325 52.037 -0.096 0.000 0.685 458 A CB 1.152 20.045 19.000 -0.178 0.000 1.284 458 A HN 0.802 nan 8.150 nan 0.000 0.408 459 I N 0.444 120.990 120.570 -0.039 0.000 2.686 459 I HA 0.654 3.028 4.170 -2.994 0.000 0.295 459 I C -1.019 175.177 176.117 0.132 0.000 1.114 459 I CA -0.127 61.276 61.300 0.171 0.000 1.038 459 I CB 2.405 40.476 38.000 0.119 0.000 1.238 459 I HN 0.604 nan 8.210 nan 0.000 0.420 460 T N 7.783 122.474 114.554 0.227 0.000 2.797 460 T HA 0.576 3.130 4.350 -2.994 0.000 0.279 460 T C -0.381 174.136 174.700 -0.305 0.000 0.991 460 T CA -0.242 61.839 62.100 -0.032 0.000 0.979 460 T CB 0.995 69.863 68.868 -0.000 0.000 0.943 460 T HN 0.308 nan 8.240 nan 0.000 0.444 461 I N 4.098 124.379 120.570 -0.482 0.000 2.382 461 I HA 0.396 2.770 4.170 -2.994 0.000 0.285 461 I C -0.523 175.250 176.117 -0.575 0.000 1.007 461 I CA -0.659 60.376 61.300 -0.441 0.000 1.142 461 I CB 0.689 38.415 38.000 -0.457 0.000 1.289 461 I HN 0.478 nan 8.210 nan 0.000 0.453 462 F N 6.609 126.469 119.950 -0.149 0.000 2.362 462 F HA 0.441 3.178 4.527 -2.983 0.000 0.311 462 F C -1.859 173.798 175.800 -0.239 0.000 1.161 462 F CA -2.286 55.543 58.000 -0.286 0.000 1.085 462 F CB -0.220 38.631 39.000 -0.248 0.000 1.311 462 F HN 0.213 nan 8.300 nan 0.000 0.524 463 P HA -0.003 nan 4.420 nan 0.000 0.266 463 P C -1.035 176.238 177.300 -0.045 0.000 1.195 463 P CA -0.189 62.765 63.100 -0.244 0.000 0.768 463 P CB 0.237 31.631 31.700 -0.509 0.000 0.838 464 Q N 2.790 122.538 119.800 -0.086 0.000 2.417 464 Q HA 0.158 2.701 4.340 -2.994 0.000 0.241 464 Q C 0.170 176.070 176.000 -0.168 0.000 1.008 464 Q CA -0.607 54.951 55.803 -0.409 0.000 0.901 464 Q CB 0.755 28.952 28.738 -0.902 0.000 1.259 464 Q HN 0.318 nan 8.270 nan 0.000 0.489 465 R N 0.557 120.956 120.500 -0.167 0.000 2.697 465 R HA -0.030 2.514 4.340 -2.994 0.000 0.265 465 R C 0.128 176.395 176.300 -0.056 0.000 1.009 465 R CA 1.227 57.300 56.100 -0.046 0.000 1.099 465 R CB 0.468 30.734 30.300 -0.057 0.000 0.965 465 R HN 0.989 nan 8.270 nan 0.000 0.428 466 T N -0.780 113.780 114.554 0.010 0.000 3.066 466 T HA 0.008 2.562 4.350 -2.994 0.000 0.176 466 T C 0.998 175.698 174.700 0.001 0.000 0.826 466 T CA 0.160 62.253 62.100 -0.012 0.000 1.280 466 T CB -0.419 68.437 68.868 -0.021 0.000 2.214 466 T HN 0.702 nan 8.240 nan 0.000 0.399 467 D N 1.150 121.563 120.400 0.021 0.000 2.347 467 D HA 0.224 3.067 4.640 -2.994 0.000 0.213 467 D C 1.696 178.036 176.300 0.066 0.000 0.985 467 D CA 1.033 55.057 54.000 0.040 0.000 0.879 467 D CB -0.600 40.230 40.800 0.049 0.000 0.919 467 D HN 1.048 nan 8.370 nan 0.000 0.526 468 G N 0.642 109.491 108.800 0.081 0.000 2.195 468 G HA2 -0.335 1.829 3.960 -2.994 0.000 0.246 468 G HA3 -0.335 1.829 3.960 -2.994 0.000 0.246 468 G C 0.967 175.911 174.900 0.073 0.000 0.984 468 G CA 0.372 45.510 45.100 0.063 0.000 0.633 468 G HN 0.458 nan 8.290 nan 0.000 0.525 469 K N -0.327 120.151 120.400 0.131 0.000 2.373 469 K HA 0.364 2.888 4.320 -2.994 0.000 0.202 469 K C 0.459 177.008 176.600 -0.085 0.000 1.025 469 K CA 0.061 56.382 56.287 0.056 0.000 1.115 469 K CB 0.346 32.883 32.500 0.061 0.000 0.858 469 K HN 0.494 nan 8.250 nan 0.000 0.525 470 H N -0.008 119.069 119.070 0.012 0.000 2.676 470 H HA 0.205 2.965 4.556 -2.994 0.000 0.238 470 H C -1.310 174.026 175.328 0.012 0.000 1.276 470 H CA -0.838 55.208 56.048 -0.002 0.000 0.983 470 H CB 0.252 30.032 29.762 0.030 0.000 2.000 470 H HN 0.014 nan 8.280 nan 0.000 0.584 471 D N 0.044 120.479 120.400 0.059 0.000 2.225 471 D HA 0.182 3.025 4.640 -2.994 0.000 0.249 471 D C -0.160 176.156 176.300 0.027 0.000 1.052 471 D CA -0.225 53.844 54.000 0.115 0.000 0.909 471 D CB 0.896 41.745 40.800 0.082 0.000 1.186 471 D HN 0.063 nan 8.370 nan 0.000 0.431 472 F N 1.673 121.652 119.950 0.050 0.000 2.396 472 F HA 0.446 3.172 4.527 -3.002 0.000 0.343 472 F C 0.873 176.692 175.800 0.032 0.000 1.104 472 F CA -0.242 57.771 58.000 0.021 0.000 1.161 472 F CB 0.769 39.789 39.000 0.033 0.000 1.146 472 F HN -0.146 nan 8.300 nan 0.000 0.522 473 R N 1.885 122.473 120.500 0.146 0.000 2.584 473 R HA 0.454 2.998 4.340 -2.994 0.000 0.276 473 R C -1.739 174.679 176.300 0.196 0.000 1.046 473 R CA -0.900 55.298 56.100 0.164 0.000 0.906 473 R CB 1.816 32.209 30.300 0.155 0.000 1.215 473 R HN 0.363 nan 8.270 nan 0.000 0.449 474 V N 2.986 122.995 119.914 0.159 0.000 2.406 474 V HA 0.138 2.462 4.120 -2.994 0.000 0.272 474 V C 0.435 176.690 176.094 0.268 0.000 1.043 474 V CA -0.327 62.078 62.300 0.174 0.000 0.915 474 V CB 1.058 32.925 31.823 0.074 0.000 0.988 474 V HN 0.735 nan 8.190 nan 0.000 0.466 475 W N 2.320 123.663 121.300 0.072 0.000 2.584 475 W HA 0.074 2.954 4.660 -2.968 0.000 0.264 475 W C 1.059 177.606 176.519 0.046 0.000 1.264 475 W CA -0.437 57.032 57.345 0.206 0.000 1.306 475 W CB -0.594 29.134 29.460 0.447 0.000 1.110 475 W HN 0.520 nan 8.180 nan 0.000 0.606 476 N N -0.042 118.668 118.700 0.017 0.000 2.416 476 N HA -0.015 2.929 4.740 -2.994 0.000 0.246 476 N C 1.372 176.690 175.510 -0.319 0.000 1.260 476 N CA 0.969 53.701 53.050 -0.530 0.000 0.897 476 N CB 0.702 39.006 38.487 -0.306 0.000 1.110 476 N HN -0.106 nan 8.380 nan 0.000 0.439 477 S N 0.491 115.975 115.700 -0.360 0.000 2.425 477 S HA 0.001 2.675 4.470 -2.994 0.000 0.225 477 S C 0.338 174.828 174.600 -0.184 0.000 1.024 477 S CA 0.554 58.641 58.200 -0.189 0.000 0.951 477 S CB 0.106 63.242 63.200 -0.107 0.000 0.796 477 S HN 0.627 nan 8.310 nan 0.000 0.498 478 Q N -0.568 119.105 119.800 -0.211 0.000 2.423 478 Q HA 0.523 3.067 4.340 -2.994 0.000 0.278 478 Q C 0.288 176.140 176.000 -0.248 0.000 1.097 478 Q CA -0.542 55.132 55.803 -0.215 0.000 0.809 478 Q CB 2.040 30.695 28.738 -0.139 0.000 1.391 478 Q HN 0.112 nan 8.270 nan 0.000 0.428 479 L N 0.594 121.667 121.223 -0.250 0.000 2.083 479 L HA -0.025 2.519 4.340 -2.994 0.000 0.209 479 L C 0.506 177.218 176.870 -0.262 0.000 1.083 479 L CA 1.348 56.055 54.840 -0.222 0.000 0.752 479 L CB -0.011 41.913 42.059 -0.226 0.000 0.899 479 L HN 0.496 nan 8.230 nan 0.000 0.433 480 I N -0.213 120.115 120.570 -0.403 0.000 2.418 480 I HA 0.353 2.727 4.170 -2.994 0.000 0.287 480 I C -0.275 175.260 176.117 -0.969 0.000 1.008 480 I CA -0.287 60.622 61.300 -0.651 0.000 1.104 480 I CB 1.503 39.041 38.000 -0.770 0.000 1.264 480 I HN 0.058 nan 8.210 nan 0.000 0.438 481 R N 4.347 124.415 120.500 -0.721 0.000 2.710 481 R HA 0.473 3.017 4.340 -2.994 0.000 0.270 481 R C -1.687 174.395 176.300 -0.363 0.000 1.021 481 R CA -1.033 54.739 56.100 -0.547 0.000 0.889 481 R CB 2.504 32.682 30.300 -0.203 0.000 1.243 481 R HN 0.404 nan 8.270 nan 0.000 0.464 482 Y N 0.327 120.650 120.300 0.038 0.000 2.320 482 Y HA 0.440 3.194 4.550 -2.993 0.000 0.324 482 Y C 0.892 176.861 175.900 0.115 0.000 1.190 482 Y CA -0.774 57.407 58.100 0.136 0.000 1.215 482 Y CB 1.433 40.064 38.460 0.284 0.000 1.221 482 Y HN 0.617 nan 8.280 nan 0.000 0.486 483 A N 1.717 124.702 122.820 0.276 0.000 2.425 483 A HA 0.529 3.052 4.320 -2.994 0.000 0.242 483 A C 0.442 177.922 177.584 -0.175 0.000 1.077 483 A CA 0.318 52.357 52.037 0.004 0.000 0.781 483 A CB -0.231 18.780 19.000 0.019 0.000 1.020 483 A HN 0.891 nan 8.150 nan 0.000 0.494 484 G N 0.066 108.644 108.800 -0.370 0.000 2.590 484 G HA2 0.584 2.748 3.960 -2.994 0.000 0.310 484 G HA3 0.584 2.748 3.960 -2.994 0.000 0.310 484 G C -1.330 173.299 174.900 -0.452 0.000 1.347 484 G CA -0.311 44.604 45.100 -0.308 0.000 0.963 484 G HN 0.551 nan 8.290 nan 0.000 0.494 485 Y N 1.095 121.417 120.300 0.036 0.000 2.391 485 Y HA 0.433 3.186 4.550 -2.996 0.000 0.341 485 Y C 0.648 176.549 175.900 0.002 0.000 0.965 485 Y CA -1.082 57.033 58.100 0.025 0.000 1.067 485 Y CB 2.154 40.627 38.460 0.022 0.000 1.199 485 Y HN 0.244 nan 8.280 nan 0.000 0.450 486 K N 3.393 123.875 120.400 0.136 0.000 2.350 486 K HA 0.215 2.739 4.320 -2.994 0.000 0.279 486 K C -0.363 176.279 176.600 0.071 0.000 1.027 486 K CA -0.441 55.891 56.287 0.076 0.000 0.969 486 K CB 0.681 33.209 32.500 0.047 0.000 0.954 486 K HN 0.641 nan 8.250 nan 0.000 0.474 487 Q N 1.952 121.778 119.800 0.042 0.000 2.297 487 Q HA 0.196 2.740 4.340 -2.994 0.000 0.268 487 Q C -1.779 174.226 176.000 0.009 0.000 1.045 487 Q CA -1.932 53.885 55.803 0.023 0.000 0.861 487 Q CB 1.283 30.031 28.738 0.017 0.000 1.344 487 Q HN 0.305 nan 8.270 nan 0.000 0.452 488 P HA -0.199 nan 4.420 nan 0.000 0.216 488 P C 0.697 177.995 177.300 -0.004 0.000 1.150 488 P CA 1.447 64.543 63.100 -0.006 0.000 0.843 488 P CB 0.300 31.991 31.700 -0.014 0.000 0.787 489 D N -1.914 118.483 120.400 -0.004 0.000 2.182 489 D HA -0.099 2.744 4.640 -2.994 0.000 0.201 489 D C 1.606 177.906 176.300 0.000 0.000 0.986 489 D CA 2.043 56.041 54.000 -0.003 0.000 0.847 489 D CB -0.510 40.288 40.800 -0.004 0.000 0.942 489 D HN 0.202 nan 8.370 nan 0.000 0.467 490 G N -1.153 107.649 108.800 0.004 0.000 2.278 490 G HA2 -0.255 1.908 3.960 -2.994 0.000 0.210 490 G HA3 -0.255 1.908 3.960 -2.994 0.000 0.210 490 G C 0.613 175.518 174.900 0.009 0.000 1.000 490 G CA 0.560 45.664 45.100 0.007 0.000 0.635 490 G HN 0.652 nan 8.290 nan 0.000 0.495 491 S N -0.302 115.403 115.700 0.008 0.000 2.596 491 S HA 0.720 3.393 4.470 -2.994 0.000 0.262 491 S C 0.054 174.661 174.600 0.012 0.000 1.218 491 S CA 0.751 58.955 58.200 0.007 0.000 0.998 491 S CB 1.490 64.693 63.200 0.005 0.000 1.060 491 S HN 0.713 nan 8.310 nan 0.000 0.552 492 T N 1.130 115.687 114.554 0.005 0.000 2.879 492 T HA 0.514 3.068 4.350 -2.994 0.000 0.290 492 T C -1.067 173.634 174.700 0.002 0.000 0.993 492 T CA -0.491 61.613 62.100 0.007 0.000 0.975 492 T CB 1.179 70.035 68.868 -0.020 0.000 0.981 492 T HN 0.593 nan 8.240 nan 0.000 0.439 493 L N 3.766 125.022 121.223 0.055 0.000 2.292 493 L HA 0.736 3.280 4.340 -2.994 0.000 0.284 493 L C 0.780 177.687 176.870 0.061 0.000 1.065 493 L CA 1.243 56.123 54.840 0.066 0.000 0.806 493 L CB -0.008 42.118 42.059 0.111 0.000 1.175 493 L HN 0.980 nan 8.230 nan 0.000 0.431 494 G N 3.888 112.657 108.800 -0.052 0.000 2.512 494 G HA2 -0.256 1.908 3.960 -2.994 0.000 0.240 494 G HA3 -0.256 1.908 3.960 -2.994 0.000 0.240 494 G C -0.629 173.973 174.900 -0.497 0.000 1.246 494 G CA 0.056 45.083 45.100 -0.121 0.000 0.919 494 G HN 0.861 nan 8.290 nan 0.000 0.577 495 D N 1.769 122.001 120.400 -0.280 0.000 2.365 495 D HA 0.512 3.355 4.640 -2.994 0.000 0.237 495 D C -0.919 175.301 176.300 -0.134 0.000 1.190 495 D CA -1.850 51.973 54.000 -0.295 0.000 0.867 495 D CB 1.279 42.215 40.800 0.227 0.000 1.050 495 D HN 0.003 nan 8.370 nan 0.000 0.491 496 P HA -0.065 nan 4.420 nan 0.000 0.222 496 P C 0.955 178.260 177.300 0.008 0.000 1.147 496 P CA 0.720 63.785 63.100 -0.058 0.000 0.790 496 P CB 0.241 31.909 31.700 -0.052 0.000 0.780 497 A N -0.200 122.648 122.820 0.047 0.000 2.070 497 A HA -0.151 2.373 4.320 -2.994 0.000 0.220 497 A C 1.681 179.324 177.584 0.098 0.000 1.159 497 A CA 1.494 53.584 52.037 0.089 0.000 0.656 497 A CB -0.908 18.172 19.000 0.134 0.000 0.800 497 A HN 0.159 nan 8.150 nan 0.000 0.453 498 N N -0.576 118.174 118.700 0.084 0.000 2.234 498 N HA 0.160 3.104 4.740 -2.994 0.000 0.227 498 N C 1.066 176.605 175.510 0.048 0.000 1.151 498 N CA 0.147 53.258 53.050 0.102 0.000 0.865 498 N CB 0.695 39.253 38.487 0.120 0.000 1.066 498 N HN 0.188 nan 8.380 nan 0.000 0.515 499 V N 1.039 120.960 119.914 0.011 0.000 2.255 499 V HA -0.276 2.048 4.120 -2.994 0.000 0.247 499 V C 2.592 178.668 176.094 -0.030 0.000 1.051 499 V CA 1.892 64.176 62.300 -0.027 0.000 1.018 499 V CB -0.327 31.491 31.823 -0.008 0.000 0.641 499 V HN 0.374 nan 8.190 nan 0.000 0.445 500 Q N -1.118 118.672 119.800 -0.016 0.000 2.046 500 Q HA -0.233 2.311 4.340 -2.994 0.000 0.200 500 Q C 2.167 178.047 176.000 -0.199 0.000 0.975 500 Q CA 2.145 57.889 55.803 -0.098 0.000 0.836 500 Q CB -0.221 28.468 28.738 -0.082 0.000 0.896 500 Q HN 0.610 nan 8.270 nan 0.000 0.428 501 F N 0.938 120.726 119.950 -0.270 0.000 2.102 501 F HA -0.203 2.523 4.527 -3.001 0.000 0.298 501 F C 2.150 177.841 175.800 -0.181 0.000 1.105 501 F CA 1.981 59.808 58.000 -0.287 0.000 1.239 501 F CB -0.596 38.337 39.000 -0.111 0.000 0.991 501 F HN 0.032 nan 8.300 nan 0.000 0.474 502 T N 0.064 114.554 114.554 -0.107 0.000 2.699 502 T HA -0.255 2.298 4.350 -2.994 0.000 0.268 502 T C 1.744 176.383 174.700 -0.102 0.000 1.036 502 T CA 1.965 63.982 62.100 -0.139 0.000 1.147 502 T CB -0.403 68.374 68.868 -0.151 0.000 0.862 502 T HN 0.399 nan 8.240 nan 0.000 0.446 503 E N 0.406 120.540 120.200 -0.110 0.000 2.051 503 E HA -0.067 2.486 4.350 -2.994 0.000 0.192 503 E C 2.206 178.728 176.600 -0.130 0.000 0.991 503 E CA 0.978 57.334 56.400 -0.075 0.000 0.799 503 E CB -0.307 29.346 29.700 -0.079 0.000 0.748 503 E HN 0.473 nan 8.360 nan 0.000 0.449 504 I N 0.729 121.151 120.570 -0.247 0.000 2.163 504 I HA -0.377 1.997 4.170 -2.994 0.000 0.243 504 I C 2.458 178.426 176.117 -0.248 0.000 1.085 504 I CA 0.847 61.999 61.300 -0.246 0.000 1.347 504 I CB -0.351 37.466 38.000 -0.305 0.000 1.044 504 I HN 0.279 nan 8.210 nan 0.000 0.408 505 C N 0.719 119.786 119.300 -0.387 0.000 2.413 505 C HA -0.171 2.492 4.460 -2.994 0.000 0.276 505 C C 2.736 177.747 174.990 0.034 0.000 1.236 505 C CA 0.722 59.573 59.018 -0.279 0.000 1.735 505 C CB -0.911 26.547 27.740 -0.470 0.000 2.031 505 C HN 0.440 nan 8.230 nan 0.000 0.474 506 I N 0.439 121.080 120.570 0.119 0.000 2.226 506 I HA -0.278 2.095 4.170 -2.994 0.000 0.245 506 I C 2.758 178.883 176.117 0.014 0.000 1.100 506 I CA 1.735 63.110 61.300 0.125 0.000 1.374 506 I CB -0.686 37.384 38.000 0.117 0.000 1.057 506 I HN 0.461 nan 8.210 nan 0.000 0.413 507 Q N 0.477 120.253 119.800 -0.040 0.000 2.234 507 Q HA -0.244 2.299 4.340 -2.994 0.000 0.206 507 Q C 1.957 177.900 176.000 -0.096 0.000 0.980 507 Q CA 1.271 57.025 55.803 -0.081 0.000 0.869 507 Q CB 0.144 28.817 28.738 -0.109 0.000 0.912 507 Q HN 0.459 nan 8.270 nan 0.000 0.436 508 Q N -1.491 118.259 119.800 -0.083 0.000 2.425 508 Q HA 0.107 2.651 4.340 -2.994 0.000 0.204 508 Q C 0.958 176.923 176.000 -0.058 0.000 0.933 508 Q CA 0.995 56.744 55.803 -0.089 0.000 0.939 508 Q CB 1.332 29.999 28.738 -0.118 0.000 1.044 508 Q HN 0.583 nan 8.270 nan 0.000 0.513 509 G N -0.195 108.596 108.800 -0.015 0.000 2.205 509 G HA2 -0.194 1.970 3.960 -2.994 0.000 0.180 509 G HA3 -0.194 1.970 3.960 -2.994 0.000 0.180 509 G C -0.541 174.390 174.900 0.050 0.000 1.004 509 G CA -0.305 44.791 45.100 -0.007 0.000 0.670 509 G HN 0.261 nan 8.290 nan 0.000 0.496 510 W N 3.613 124.852 121.300 -0.102 0.000 2.308 510 W HA 0.582 3.442 4.660 -2.999 0.000 0.324 510 W C 0.427 176.920 176.519 -0.042 0.000 1.387 510 W CA -0.303 56.995 57.345 -0.078 0.000 1.250 510 W CB 0.482 29.892 29.460 -0.082 0.000 1.257 510 W HN 0.076 nan 8.180 nan 0.000 0.554 511 K N 6.319 126.432 120.400 -0.478 0.000 2.292 511 K HA 0.439 2.962 4.320 -2.994 0.000 0.290 511 K C 0.054 176.020 176.600 -1.057 0.000 1.083 511 K CA -0.352 55.607 56.287 -0.548 0.000 0.918 511 K CB 0.418 32.729 32.500 -0.316 0.000 1.089 511 K HN 0.479 nan 8.250 nan 0.000 0.473 512 A N 4.825 127.059 122.820 -0.976 0.000 2.354 512 A HA 0.258 2.782 4.320 -2.994 0.000 0.281 512 A C -1.586 175.666 177.584 -0.554 0.000 1.174 512 A CA -1.347 50.033 52.037 -1.094 0.000 0.828 512 A CB 0.210 18.923 19.000 -0.478 0.000 1.099 512 A HN 0.506 nan 8.150 nan 0.000 0.516 513 P HA -0.101 nan 4.420 nan 0.000 0.222 513 P C 0.172 177.341 177.300 -0.219 0.000 1.147 513 P CA 0.411 63.395 63.100 -0.193 0.000 0.790 513 P CB 0.034 31.712 31.700 -0.037 0.000 0.780 514 R N -1.630 118.656 120.500 -0.356 0.000 3.336 514 R HA -0.112 2.432 4.340 -2.994 0.000 0.260 514 R C 0.653 176.781 176.300 -0.288 0.000 1.032 514 R CA 0.405 56.075 56.100 -0.717 0.000 0.693 514 R CB -2.263 27.646 30.300 -0.653 0.000 1.134 514 R HN 0.365 nan 8.270 nan 0.000 0.433 515 G N -0.847 107.950 108.800 -0.005 0.000 2.820 515 G HA2 0.401 2.565 3.960 -2.994 0.000 0.291 515 G HA3 0.401 2.565 3.960 -2.994 0.000 0.291 515 G C 0.337 175.326 174.900 0.148 0.000 1.323 515 G CA -0.488 44.655 45.100 0.072 0.000 1.055 515 G HN 0.196 nan 8.290 nan 0.000 0.520 516 R N -1.534 118.987 120.500 0.034 0.000 2.153 516 R HA 0.161 2.705 4.340 -2.994 0.000 0.218 516 R C 0.012 176.019 176.300 -0.490 0.000 1.072 516 R CA 0.779 56.765 56.100 -0.190 0.000 0.990 516 R CB -0.079 30.050 30.300 -0.284 0.000 0.889 516 R HN 0.365 nan 8.270 nan 0.000 0.452 517 F N 1.048 121.005 119.950 0.013 0.000 2.577 517 F HA 0.269 2.999 4.527 -2.996 0.000 0.342 517 F C -1.059 174.748 175.800 0.011 0.000 1.479 517 F CA -1.082 56.702 58.000 -0.361 0.000 1.110 517 F CB 0.948 39.532 39.000 -0.695 0.000 1.306 517 F HN -0.228 nan 8.300 nan 0.000 0.554 518 D N 1.798 122.433 120.400 0.392 0.000 2.339 518 D HA 0.163 3.007 4.640 -2.994 0.000 0.241 518 D C 0.220 176.856 176.300 0.560 0.000 1.183 518 D CA 0.144 54.435 54.000 0.484 0.000 0.859 518 D CB 1.885 43.019 40.800 0.556 0.000 1.067 518 D HN -0.030 nan 8.370 nan 0.000 0.484 519 V N 3.903 124.103 119.914 0.477 0.000 2.540 519 V HA -0.064 2.260 4.120 -2.994 0.000 0.297 519 V C 1.085 177.278 176.094 0.165 0.000 1.024 519 V CA -0.089 62.364 62.300 0.256 0.000 1.105 519 V CB 0.003 31.915 31.823 0.149 0.000 0.938 519 V HN 0.355 nan 8.190 nan 0.000 0.482 520 L N 8.488 129.704 121.223 -0.013 0.000 2.452 520 L HA 0.302 2.846 4.340 -2.994 0.000 0.267 520 L C -1.626 175.087 176.870 -0.261 0.000 1.188 520 L CA -1.353 53.346 54.840 -0.235 0.000 0.821 520 L CB 0.724 42.713 42.059 -0.116 0.000 1.102 520 L HN 0.486 nan 8.230 nan 0.000 0.470 521 P HA 0.153 nan 4.420 nan 0.000 0.274 521 P C -0.954 176.282 177.300 -0.107 0.000 1.246 521 P CA -0.411 62.492 63.100 -0.329 0.000 0.795 521 P CB 0.761 32.091 31.700 -0.617 0.000 1.006 522 L N 0.953 122.192 121.223 0.026 0.000 2.350 522 L HA 0.396 2.939 4.340 -2.994 0.000 0.275 522 L C 0.568 177.514 176.870 0.128 0.000 1.099 522 L CA -0.526 54.393 54.840 0.132 0.000 0.808 522 L CB 0.454 42.638 42.059 0.208 0.000 1.149 522 L HN 0.243 nan 8.230 nan 0.000 0.442 523 L N 5.028 126.355 121.223 0.173 0.000 2.388 523 L HA 0.503 3.046 4.340 -2.994 0.000 0.267 523 L C -1.150 175.717 176.870 -0.005 0.000 0.995 523 L CA -0.331 54.527 54.840 0.029 0.000 0.864 523 L CB 1.147 43.243 42.059 0.062 0.000 1.216 523 L HN 0.526 nan 8.230 nan 0.000 0.430 524 L N 4.186 125.392 121.223 -0.028 0.000 2.341 524 L HA 0.497 3.040 4.340 -2.994 0.000 0.278 524 L C -0.377 176.410 176.870 -0.138 0.000 1.005 524 L CA -0.420 54.414 54.840 -0.010 0.000 0.818 524 L CB 2.104 44.217 42.059 0.090 0.000 1.259 524 L HN 0.545 nan 8.230 nan 0.000 0.418 525 Q N 2.915 122.633 119.800 -0.136 0.000 2.348 525 Q HA 0.674 3.217 4.340 -2.994 0.000 0.265 525 Q C -1.213 174.651 176.000 -0.225 0.000 0.998 525 Q CA -0.612 55.071 55.803 -0.199 0.000 0.831 525 Q CB 1.989 30.671 28.738 -0.093 0.000 1.251 525 Q HN 0.765 nan 8.270 nan 0.000 0.456 526 A N 4.326 126.960 122.820 -0.311 0.000 2.271 526 A HA 0.347 2.871 4.320 -2.994 0.000 0.317 526 A C 0.091 177.226 177.584 -0.748 0.000 1.245 526 A CA -0.350 51.326 52.037 -0.603 0.000 0.857 526 A CB 0.244 19.094 19.000 -0.250 0.000 1.175 526 A HN 1.163 nan 8.150 nan 0.000 0.512 527 N N 1.096 118.964 118.700 -1.386 0.000 2.721 527 N HA -0.225 2.719 4.740 -2.994 0.000 0.249 527 N C 0.979 176.277 175.510 -0.354 0.000 1.072 527 N CA 1.720 54.333 53.050 -0.728 0.000 0.710 527 N CB -0.749 37.516 38.487 -0.370 0.000 0.993 527 N HN 2.102 nan 8.380 nan 0.000 0.547 528 G N -2.105 106.508 108.800 -0.312 0.000 2.199 528 G HA2 -0.330 1.833 3.960 -2.994 0.000 0.254 528 G HA3 -0.330 1.833 3.960 -2.994 0.000 0.254 528 G C 0.209 175.050 174.900 -0.099 0.000 0.982 528 G CA 0.284 45.270 45.100 -0.189 0.000 0.632 528 G HN 0.516 nan 8.290 nan 0.000 0.529 529 N N 1.402 120.006 118.700 -0.160 0.000 2.317 529 N HA 0.278 3.222 4.740 -2.994 0.000 0.245 529 N C -0.102 175.327 175.510 -0.135 0.000 1.294 529 N CA -0.103 52.893 53.050 -0.091 0.000 0.924 529 N CB 0.266 38.693 38.487 -0.100 0.000 1.186 529 N HN 0.210 nan 8.380 nan 0.000 0.495 530 D N 1.000 121.370 120.400 -0.050 0.000 2.423 530 D HA 0.151 2.994 4.640 -2.994 0.000 0.238 530 D C -1.843 174.274 176.300 -0.305 0.000 1.142 530 D CA -0.424 53.493 54.000 -0.137 0.000 0.884 530 D CB 0.134 41.022 40.800 0.147 0.000 1.199 530 D HN 0.284 nan 8.370 nan 0.000 0.438 531 P HA 0.269 nan 4.420 nan 0.000 0.278 531 P C -0.772 176.318 177.300 -0.350 0.000 1.258 531 P CA -0.435 62.325 63.100 -0.567 0.000 0.811 531 P CB 1.191 32.190 31.700 -1.169 0.000 1.063 532 E N 0.152 120.181 120.200 -0.285 0.000 2.238 532 E HA 0.455 3.009 4.350 -2.994 0.000 0.267 532 E C -0.651 175.641 176.600 -0.513 0.000 0.887 532 E CA -0.912 55.266 56.400 -0.370 0.000 0.769 532 E CB 1.650 31.122 29.700 -0.380 0.000 1.187 532 E HN 0.324 nan 8.360 nan 0.000 0.416 533 L N 2.846 123.701 121.223 -0.613 0.000 2.326 533 L HA 0.442 2.985 4.340 -2.994 0.000 0.278 533 L C -0.906 175.419 176.870 -0.909 0.000 1.092 533 L CA -0.137 54.383 54.840 -0.534 0.000 0.810 533 L CB 0.259 42.128 42.059 -0.317 0.000 1.153 533 L HN 0.445 nan 8.230 nan 0.000 0.439 534 F N 0.849 120.626 119.950 -0.289 0.000 2.574 534 F HA 0.299 2.147 4.527 -4.465 0.000 0.313 534 F C -0.102 175.540 175.800 -0.263 0.000 1.130 534 F CA -0.826 56.901 58.000 -0.456 0.000 0.936 534 F CB 1.801 40.275 39.000 -0.877 0.000 1.219 534 F HN 0.290 nan 8.300 nan 0.000 0.445 535 Q N 3.085 122.873 119.800 -0.021 0.000 2.295 535 Q HA 0.467 3.011 4.340 -2.994 0.000 0.259 535 Q C -0.518 175.606 176.000 0.207 0.000 0.976 535 Q CA -0.057 55.805 55.803 0.099 0.000 0.923 535 Q CB 0.690 29.509 28.738 0.134 0.000 1.185 535 Q HN 0.538 nan 8.270 nan 0.000 0.410 536 I N 6.746 127.469 120.570 0.254 0.000 2.683 536 I HA 0.067 2.441 4.170 -2.994 0.000 0.286 536 I C -1.780 174.463 176.117 0.210 0.000 1.175 536 I CA -1.690 59.787 61.300 0.295 0.000 1.429 536 I CB 0.361 38.453 38.000 0.154 0.000 1.371 536 I HN 0.506 nan 8.210 nan 0.000 0.569 537 P HA 0.001 nan 4.420 nan 0.000 0.260 537 P C -2.000 175.362 177.300 0.104 0.000 1.185 537 P CA -0.712 62.476 63.100 0.146 0.000 0.763 537 P CB 0.079 31.851 31.700 0.121 0.000 0.776 538 P HA -0.217 nan 4.420 nan 0.000 0.216 538 P C 1.375 178.716 177.300 0.069 0.000 1.150 538 P CA 1.377 64.531 63.100 0.089 0.000 0.843 538 P CB -0.166 31.588 31.700 0.090 0.000 0.787 539 E N -0.040 120.196 120.200 0.060 0.000 2.409 539 E HA -0.118 2.436 4.350 -2.994 0.000 0.198 539 E C 1.564 178.186 176.600 0.038 0.000 1.024 539 E CA 0.900 57.327 56.400 0.044 0.000 0.861 539 E CB -0.949 28.774 29.700 0.039 0.000 0.788 539 E HN 0.319 nan 8.360 nan 0.000 0.521 540 L N 0.870 122.118 121.223 0.041 0.000 2.446 540 L HA 0.121 2.665 4.340 -2.994 0.000 0.219 540 L C 0.663 177.553 176.870 0.034 0.000 1.116 540 L CA 0.038 54.897 54.840 0.031 0.000 0.844 540 L CB 0.490 42.560 42.059 0.019 0.000 0.970 540 L HN -0.097 nan 8.230 nan 0.000 0.457 541 V N 2.397 122.336 119.914 0.041 0.000 2.304 541 V HA 0.131 2.454 4.120 -2.994 0.000 0.262 541 V C 0.045 176.173 176.094 0.056 0.000 1.061 541 V CA -0.500 61.825 62.300 0.041 0.000 0.872 541 V CB 1.163 33.008 31.823 0.036 0.000 1.077 541 V HN 0.054 nan 8.190 nan 0.000 0.480 542 L N 6.004 127.263 121.223 0.059 0.000 2.360 542 L HA 0.440 2.983 4.340 -2.994 0.000 0.276 542 L C 0.154 177.059 176.870 0.058 0.000 1.121 542 L CA 0.663 55.529 54.840 0.043 0.000 0.845 542 L CB 0.334 42.410 42.059 0.028 0.000 1.143 542 L HN 0.656 nan 8.230 nan 0.000 0.452 543 E N 3.459 123.676 120.200 0.029 0.000 2.277 543 E HA 0.601 3.155 4.350 -2.994 0.000 0.266 543 E C -1.402 175.150 176.600 -0.079 0.000 0.901 543 E CA -1.048 55.370 56.400 0.031 0.000 0.782 543 E CB 2.451 32.210 29.700 0.098 0.000 1.228 543 E HN 0.381 nan 8.360 nan 0.000 0.424 544 V N 3.093 122.930 119.914 -0.128 0.000 2.378 544 V HA 0.310 2.633 4.120 -2.994 0.000 0.288 544 V C -2.299 173.774 176.094 -0.035 0.000 1.016 544 V CA -2.040 60.140 62.300 -0.199 0.000 0.840 544 V CB 1.199 32.673 31.823 -0.582 0.000 0.994 544 V HN 0.548 nan 8.190 nan 0.000 0.431 545 P HA 0.250 nan 4.420 nan 0.000 0.271 545 P C -0.763 176.594 177.300 0.095 0.000 1.216 545 P CA -0.108 63.008 63.100 0.027 0.000 0.776 545 P CB 0.842 32.556 31.700 0.023 0.000 0.881 546 I N 4.434 125.102 120.570 0.164 0.000 2.307 546 I HA 0.289 2.662 4.170 -2.994 0.000 0.289 546 I C 1.120 177.454 176.117 0.361 0.000 1.021 546 I CA -0.406 61.063 61.300 0.282 0.000 1.224 546 I CB 0.260 38.503 38.000 0.404 0.000 1.376 546 I HN 0.404 nan 8.210 nan 0.000 0.470 547 R N 5.224 125.894 120.500 0.283 0.000 2.912 547 R HA 0.548 3.092 4.340 -2.994 0.000 0.262 547 R C -1.096 175.265 176.300 0.102 0.000 1.057 547 R CA -0.687 55.588 56.100 0.290 0.000 0.981 547 R CB 2.097 32.543 30.300 0.243 0.000 1.201 547 R HN 0.526 nan 8.270 nan 0.000 0.484 548 H N 1.412 120.395 119.070 -0.145 0.000 2.495 548 H HA 0.299 3.059 4.556 -2.994 0.000 0.348 548 H C -1.788 173.228 175.328 -0.520 0.000 1.113 548 H CA -2.054 53.730 56.048 -0.440 0.000 1.195 548 H CB 2.514 31.930 29.762 -0.576 0.000 1.521 548 H HN 0.327 nan 8.280 nan 0.000 0.509 549 P HA -0.072 nan 4.420 nan 0.000 0.222 549 P C 0.857 177.864 177.300 -0.489 0.000 1.147 549 P CA 1.099 63.536 63.100 -1.105 0.000 0.790 549 P CB 0.824 31.762 31.700 -1.271 0.000 0.780 550 K N -1.502 118.739 120.400 -0.264 0.000 2.306 550 K HA 0.157 2.680 4.320 -2.994 0.000 0.200 550 K C 0.500 176.866 176.600 -0.390 0.000 1.083 550 K CA 0.114 56.171 56.287 -0.383 0.000 0.959 550 K CB 0.257 32.358 32.500 -0.665 0.000 0.994 550 K HN 0.075 nan 8.250 nan 0.000 0.492 551 F N 1.781 121.596 119.950 -0.226 0.000 2.390 551 F HA 0.054 2.785 4.527 -2.994 0.000 0.361 551 F C 1.100 176.625 175.800 -0.458 0.000 1.124 551 F CA -0.722 56.935 58.000 -0.571 0.000 1.149 551 F CB 1.082 39.326 39.000 -1.260 0.000 1.160 551 F HN 0.005 nan 8.300 nan 0.000 0.501 552 D N 4.476 124.835 120.400 -0.067 0.000 2.219 552 D HA -0.168 2.675 4.640 -2.994 0.000 0.205 552 D C 1.976 178.330 176.300 0.090 0.000 0.970 552 D CA 1.121 55.140 54.000 0.032 0.000 0.851 552 D CB 0.046 40.901 40.800 0.093 0.000 0.943 552 D HN 0.670 nan 8.370 nan 0.000 0.488 553 W N -0.468 120.936 121.300 0.173 0.000 2.519 553 W HA -0.071 2.793 4.660 -2.994 0.000 0.266 553 W C 1.594 178.190 176.519 0.128 0.000 1.253 553 W CA -0.329 57.080 57.345 0.106 0.000 1.274 553 W CB -1.452 28.027 29.460 0.031 0.000 1.114 553 W HN -0.107 nan 8.180 nan 0.000 0.596 554 F N 3.809 123.583 119.950 -0.294 0.000 2.120 554 F HA -0.304 2.426 4.527 -2.994 0.000 0.300 554 F C 2.811 178.662 175.800 0.084 0.000 1.095 554 F CA 3.429 61.331 58.000 -0.164 0.000 1.249 554 F CB -0.293 38.542 39.000 -0.275 0.000 0.995 554 F HN -0.130 nan 8.300 nan 0.000 0.480 555 K N -0.427 120.135 120.400 0.269 0.000 2.211 555 K HA -0.219 2.305 4.320 -2.994 0.000 0.204 555 K C 1.219 177.891 176.600 0.121 0.000 1.047 555 K CA 1.955 58.361 56.287 0.199 0.000 0.935 555 K CB -0.573 32.026 32.500 0.165 0.000 0.728 555 K HN 0.214 nan 8.250 nan 0.000 0.452 556 D N 1.229 121.706 120.400 0.127 0.000 2.348 556 D HA -0.029 2.815 4.640 -2.994 0.000 0.216 556 D C 1.737 178.068 176.300 0.051 0.000 0.970 556 D CA 0.576 54.635 54.000 0.098 0.000 0.889 556 D CB -0.001 40.875 40.800 0.127 0.000 0.912 556 D HN 0.272 nan 8.370 nan 0.000 0.524 557 L N -0.214 121.008 121.223 -0.000 0.000 2.456 557 L HA 0.014 2.558 4.340 -2.994 0.000 0.224 557 L C 1.603 178.476 176.870 0.005 0.000 1.148 557 L CA 0.678 55.485 54.840 -0.055 0.000 0.825 557 L CB -0.364 41.559 42.059 -0.227 0.000 0.937 557 L HN 0.118 nan 8.230 nan 0.000 0.450 558 G N 0.303 109.125 108.800 0.037 0.000 2.160 558 G HA2 -0.281 1.882 3.960 -2.994 0.000 0.251 558 G HA3 -0.281 1.882 3.960 -2.994 0.000 0.251 558 G C 0.130 175.077 174.900 0.079 0.000 1.008 558 G CA -0.108 45.043 45.100 0.085 0.000 0.724 558 G HN 0.245 nan 8.290 nan 0.000 0.514 559 L N -0.076 121.141 121.223 -0.010 0.000 2.350 559 L HA 0.694 3.237 4.340 -2.994 0.000 0.275 559 L C 0.723 177.464 176.870 -0.215 0.000 1.099 559 L CA -0.308 54.447 54.840 -0.141 0.000 0.808 559 L CB 1.277 43.252 42.059 -0.141 0.000 1.149 559 L HN 0.479 nan 8.230 nan 0.000 0.442 560 K N 1.401 121.482 120.400 -0.532 0.000 2.522 560 K HA 0.565 3.088 4.320 -2.994 0.000 0.275 560 K C -1.788 174.857 176.600 0.075 0.000 1.006 560 K CA -1.074 55.088 56.287 -0.209 0.000 0.890 560 K CB 2.390 34.725 32.500 -0.275 0.000 1.475 560 K HN 0.540 nan 8.250 nan 0.000 0.441 561 W N 1.380 122.699 121.300 0.032 0.000 3.025 561 W HA 0.363 3.230 4.660 -2.989 0.000 0.343 561 W C -1.382 175.247 176.519 0.183 0.000 1.246 561 W CA -0.849 56.589 57.345 0.155 0.000 1.178 561 W CB 1.767 31.196 29.460 -0.052 0.000 1.463 561 W HN 0.705 nan 8.180 nan 0.000 0.578 562 Y N 0.095 120.379 120.300 -0.027 0.000 2.335 562 Y HA 0.588 3.346 4.550 -2.988 0.000 0.323 562 Y C 0.983 177.104 175.900 0.368 0.000 1.224 562 Y CA -0.158 57.968 58.100 0.044 0.000 1.241 562 Y CB 0.459 38.801 38.460 -0.197 0.000 1.235 562 Y HN 0.436 nan 8.280 nan 0.000 0.492 563 G N 1.463 110.496 108.800 0.388 0.000 2.511 563 G HA2 -0.027 2.137 3.960 -2.994 0.000 0.217 563 G HA3 -0.027 2.137 3.960 -2.994 0.000 0.217 563 G C -0.272 174.954 174.900 0.543 0.000 1.133 563 G CA 0.120 45.493 45.100 0.455 0.000 0.792 563 G HN 0.534 nan 8.290 nan 0.000 0.539 564 L N 2.395 123.907 121.223 0.481 0.000 2.277 564 L HA 0.479 3.023 4.340 -2.994 0.000 0.284 564 L C -2.347 174.665 176.870 0.237 0.000 1.028 564 L CA -2.621 52.395 54.840 0.293 0.000 0.835 564 L CB 1.809 43.977 42.059 0.181 0.000 1.215 564 L HN -0.185 nan 8.230 nan 0.000 0.425 565 P HA 0.348 nan 4.420 nan 0.000 0.287 565 P C -1.348 175.852 177.300 -0.167 0.000 1.307 565 P CA -0.326 62.639 63.100 -0.224 0.000 0.777 565 P CB 1.446 32.636 31.700 -0.849 0.000 0.883 566 A N 4.353 127.077 122.820 -0.161 0.000 2.702 566 A HA 0.380 2.903 4.320 -2.994 0.000 0.305 566 A C -0.345 176.994 177.584 -0.407 0.000 1.213 566 A CA -0.625 51.247 52.037 -0.275 0.000 0.745 566 A CB 0.596 19.452 19.000 -0.241 0.000 1.161 566 A HN 0.291 nan 8.150 nan 0.000 0.445 567 V N 2.805 122.320 119.914 -0.664 0.000 2.479 567 V HA 0.210 2.534 4.120 -2.994 0.000 0.281 567 V C 1.279 176.886 176.094 -0.811 0.000 1.031 567 V CA 1.279 63.115 62.300 -0.772 0.000 1.038 567 V CB 0.893 32.103 31.823 -1.021 0.000 0.981 567 V HN 1.063 nan 8.190 nan 0.000 0.478 568 S N 1.992 117.434 115.700 -0.430 0.000 2.666 568 S HA 0.049 2.723 4.470 -2.994 0.000 0.239 568 S C 0.824 175.341 174.600 -0.138 0.000 1.031 568 S CA 0.081 58.121 58.200 -0.268 0.000 1.015 568 S CB -0.355 62.732 63.200 -0.188 0.000 0.981 568 S HN 0.907 nan 8.310 nan 0.000 0.547 569 N N 0.354 118.971 118.700 -0.138 0.000 2.203 569 N HA 0.297 3.241 4.740 -2.994 0.000 0.207 569 N C 0.260 175.773 175.510 0.004 0.000 1.130 569 N CA -0.475 52.538 53.050 -0.063 0.000 0.861 569 N CB 0.106 38.542 38.487 -0.085 0.000 1.005 569 N HN 0.276 nan 8.380 nan 0.000 0.507 570 M N 1.088 120.710 119.600 0.037 0.000 2.371 570 M HA 0.339 3.023 4.480 -2.994 0.000 0.301 570 M C -0.658 175.760 176.300 0.197 0.000 1.173 570 M CA -0.832 54.548 55.300 0.134 0.000 1.020 570 M CB 1.933 34.645 32.600 0.187 0.000 1.490 570 M HN 0.092 nan 8.290 nan 0.000 0.485 571 L N 2.049 123.390 121.223 0.197 0.000 2.313 571 L HA 0.538 3.082 4.340 -2.994 0.000 0.283 571 L C -1.469 175.531 176.870 0.217 0.000 1.013 571 L CA -0.904 54.047 54.840 0.187 0.000 0.816 571 L CB 1.375 43.492 42.059 0.097 0.000 1.236 571 L HN 0.563 nan 8.230 nan 0.000 0.419 572 L N 4.964 126.326 121.223 0.233 0.000 2.257 572 L HA 0.448 2.992 4.340 -2.994 0.000 0.290 572 L C -0.451 176.474 176.870 0.092 0.000 1.044 572 L CA 0.277 55.163 54.840 0.078 0.000 0.810 572 L CB 1.186 43.290 42.059 0.074 0.000 1.193 572 L HN 0.704 nan 8.230 nan 0.000 0.425 573 E N 6.096 126.265 120.200 -0.052 0.000 2.113 573 E HA 0.435 2.989 4.350 -2.994 0.000 0.273 573 E C -1.406 175.144 176.600 -0.084 0.000 0.924 573 E CA -0.450 55.926 56.400 -0.040 0.000 0.764 573 E CB 0.857 30.524 29.700 -0.055 0.000 1.104 573 E HN 0.712 nan 8.360 nan 0.000 0.406 574 I N 3.339 123.871 120.570 -0.063 0.000 2.439 574 I HA 0.291 2.664 4.170 -2.994 0.000 0.285 574 I C 0.738 176.665 176.117 -0.316 0.000 1.021 574 I CA -0.641 60.512 61.300 -0.245 0.000 1.091 574 I CB 1.951 39.766 38.000 -0.308 0.000 1.242 574 I HN 0.842 nan 8.210 nan 0.000 0.439 575 G N 4.304 112.931 108.800 -0.289 0.000 2.356 575 G HA2 -0.124 2.040 3.960 -2.994 0.000 0.296 575 G HA3 -0.124 2.040 3.960 -2.994 0.000 0.296 575 G C 1.036 175.984 174.900 0.080 0.000 1.022 575 G CA 0.776 45.849 45.100 -0.046 0.000 0.961 575 G HN 1.529 nan 8.290 nan 0.000 0.510 576 G N -2.036 106.774 108.800 0.017 0.000 2.234 576 G HA2 -0.252 1.912 3.960 -2.994 0.000 0.260 576 G HA3 -0.252 1.912 3.960 -2.994 0.000 0.260 576 G C 0.509 175.378 174.900 -0.051 0.000 0.987 576 G CA 0.559 45.673 45.100 0.023 0.000 0.625 576 G HN 1.331 nan 8.290 nan 0.000 0.532 577 L N 0.790 121.925 121.223 -0.146 0.000 2.350 577 L HA 0.564 3.108 4.340 -2.994 0.000 0.275 577 L C 0.299 176.929 176.870 -0.400 0.000 1.099 577 L CA -0.425 54.210 54.840 -0.342 0.000 0.808 577 L CB 1.132 42.878 42.059 -0.522 0.000 1.149 577 L HN 0.157 nan 8.230 nan 0.000 0.442 578 E N 2.983 122.886 120.200 -0.495 0.000 2.155 578 E HA 0.357 2.911 4.350 -2.994 0.000 0.264 578 E C -1.476 174.841 176.600 -0.471 0.000 0.886 578 E CA -0.400 55.803 56.400 -0.328 0.000 0.752 578 E CB 1.577 31.182 29.700 -0.159 0.000 1.133 578 E HN 0.285 nan 8.360 nan 0.000 0.414 579 F N 1.872 121.806 119.950 -0.027 0.000 2.308 579 F HA 0.104 2.833 4.527 -2.997 0.000 0.370 579 F C 1.428 177.270 175.800 0.071 0.000 1.100 579 F CA -0.483 57.522 58.000 0.009 0.000 1.108 579 F CB 1.217 40.206 39.000 -0.019 0.000 1.293 579 F HN 0.403 nan 8.300 nan 0.000 0.478 580 S N 1.250 117.071 115.700 0.202 0.000 2.528 580 S HA 0.383 3.057 4.470 -2.994 0.000 0.219 580 S C 0.697 175.422 174.600 0.207 0.000 0.985 580 S CA 0.134 58.434 58.200 0.168 0.000 0.914 580 S CB 0.195 63.464 63.200 0.115 0.000 0.776 580 S HN 0.482 nan 8.310 nan 0.000 0.526 581 A N 1.126 124.121 122.820 0.293 0.000 2.363 581 A HA 0.595 3.119 4.320 -2.994 0.000 0.296 581 A C -0.089 177.742 177.584 0.412 0.000 1.237 581 A CA -0.690 51.551 52.037 0.340 0.000 0.773 581 A CB 0.165 19.383 19.000 0.363 0.000 1.153 581 A HN 0.984 nan 8.150 nan 0.000 0.473 582 C N 0.659 120.146 119.300 0.313 0.000 3.327 582 C HA 0.463 3.127 4.460 -2.994 0.000 0.192 582 C C -2.788 172.344 174.990 0.237 0.000 1.603 582 C CA -1.901 57.278 59.018 0.267 0.000 1.222 582 C CB -0.350 27.583 27.740 0.322 0.000 1.981 582 C HN 0.552 nan 8.230 nan 0.000 0.563 583 P HA 0.254 nan 4.420 nan 0.000 0.264 583 P C -0.551 176.762 177.300 0.021 0.000 1.193 583 P CA 1.061 64.116 63.100 -0.075 0.000 0.763 583 P CB 0.281 31.916 31.700 -0.109 0.000 0.810 584 F N 0.063 119.946 119.950 -0.111 0.000 2.603 584 F HA 0.804 3.536 4.527 -2.992 0.000 0.317 584 F C -0.525 175.177 175.800 -0.162 0.000 1.066 584 F CA -1.268 56.671 58.000 -0.101 0.000 0.941 584 F CB 1.608 40.416 39.000 -0.319 0.000 1.291 584 F HN 0.378 nan 8.300 nan 0.000 0.472 585 S N 0.042 115.817 115.700 0.125 0.000 2.556 585 S HA 0.921 3.595 4.470 -2.994 0.000 0.271 585 S C -0.725 173.823 174.600 -0.088 0.000 1.135 585 S CA -0.178 58.028 58.200 0.009 0.000 0.858 585 S CB 1.445 64.733 63.200 0.146 0.000 1.114 585 S HN 1.430 nan 8.310 nan 0.000 0.468 586 G N 0.193 108.889 108.800 -0.173 0.000 3.359 586 G HA2 0.751 2.914 3.960 -2.994 0.000 0.187 586 G HA3 0.751 2.914 3.960 -2.994 0.000 0.187 586 G C -1.405 173.481 174.900 -0.024 0.000 1.294 586 G CA -0.334 44.596 45.100 -0.284 0.000 0.769 586 G HN 1.121 nan 8.290 nan 0.000 0.733 587 W N -1.544 119.754 121.300 -0.004 0.000 3.062 587 W HA 0.792 3.655 4.660 -2.995 0.000 0.336 587 W C -1.551 174.963 176.519 -0.009 0.000 1.224 587 W CA -2.185 55.172 57.345 0.020 0.000 1.159 587 W CB 0.453 29.972 29.460 0.099 0.000 1.454 587 W HN 0.432 nan 8.180 nan 0.000 0.569 588 Y N 2.536 123.027 120.300 0.318 0.000 2.397 588 Y HA 0.229 2.982 4.550 -2.994 0.000 0.335 588 Y C 1.066 177.039 175.900 0.121 0.000 1.213 588 Y CA -0.509 57.659 58.100 0.113 0.000 1.391 588 Y CB 1.140 39.573 38.460 -0.045 0.000 1.293 588 Y HN 0.385 nan 8.280 nan 0.000 0.557 589 M N 2.539 122.289 119.600 0.250 0.000 2.216 589 M HA 0.241 2.925 4.480 -2.994 0.000 0.356 589 M C 1.257 177.562 176.300 0.009 0.000 1.205 589 M CA 0.241 55.621 55.300 0.134 0.000 1.122 589 M CB 1.016 33.671 32.600 0.093 0.000 1.571 589 M HN 0.926 nan 8.290 nan 0.000 0.464 590 G N 1.309 110.072 108.800 -0.062 0.000 2.469 590 G HA2 -0.290 1.874 3.960 -2.994 0.000 0.219 590 G HA3 -0.290 1.874 3.960 -2.994 0.000 0.219 590 G C 1.204 175.960 174.900 -0.240 0.000 1.150 590 G CA 1.624 46.603 45.100 -0.202 0.000 0.763 590 G HN 0.885 nan 8.290 nan 0.000 0.561 591 T N -0.632 113.829 114.554 -0.154 0.000 2.849 591 T HA -0.070 2.484 4.350 -2.994 0.000 0.270 591 T C 1.939 176.490 174.700 -0.249 0.000 1.066 591 T CA 1.681 63.650 62.100 -0.219 0.000 1.130 591 T CB -0.326 68.382 68.868 -0.267 0.000 0.864 591 T HN 0.545 nan 8.240 nan 0.000 0.481 592 E N 1.030 121.104 120.200 -0.210 0.000 2.085 592 E HA -0.068 2.486 4.350 -2.994 0.000 0.194 592 E C 2.105 178.434 176.600 -0.451 0.000 0.994 592 E CA 1.534 57.818 56.400 -0.193 0.000 0.801 592 E CB -0.375 29.361 29.700 0.059 0.000 0.743 592 E HN 0.605 nan 8.360 nan 0.000 0.453 593 I N 0.372 120.484 120.570 -0.764 0.000 2.270 593 I HA -0.070 2.304 4.170 -2.994 0.000 0.239 593 I C 2.617 178.155 176.117 -0.966 0.000 1.080 593 I CA 1.070 61.626 61.300 -1.241 0.000 1.383 593 I CB -0.534 36.547 38.000 -1.533 0.000 1.097 593 I HN 0.104 nan 8.210 nan 0.000 0.420 594 G N 0.403 108.846 108.800 -0.596 0.000 2.422 594 G HA2 -0.099 2.065 3.960 -2.994 0.000 0.218 594 G HA3 -0.099 2.065 3.960 -2.994 0.000 0.218 594 G C 1.592 176.424 174.900 -0.114 0.000 1.140 594 G CA 0.905 45.852 45.100 -0.255 0.000 0.775 594 G HN 0.227 nan 8.290 nan 0.000 0.545 595 V N 0.087 119.892 119.914 -0.182 0.000 2.490 595 V HA 0.089 2.413 4.120 -2.994 0.000 0.238 595 V C 2.773 178.804 176.094 -0.105 0.000 1.056 595 V CA 0.875 63.102 62.300 -0.122 0.000 1.075 595 V CB -0.230 31.495 31.823 -0.164 0.000 0.746 595 V HN 0.100 nan 8.190 nan 0.000 0.479 596 R N 0.586 120.992 120.500 -0.157 0.000 2.052 596 R HA -0.014 2.530 4.340 -2.994 0.000 0.226 596 R C 1.969 178.222 176.300 -0.078 0.000 1.145 596 R CA 1.404 57.437 56.100 -0.111 0.000 0.952 596 R CB -1.039 29.189 30.300 -0.119 0.000 0.847 596 R HN 0.457 nan 8.270 nan 0.000 0.431 597 D N 0.046 120.312 120.400 -0.224 0.000 2.117 597 D HA -0.130 2.714 4.640 -2.994 0.000 0.197 597 D C 1.989 178.344 176.300 0.092 0.000 0.987 597 D CA 1.237 55.114 54.000 -0.205 0.000 0.829 597 D CB -0.165 40.093 40.800 -0.904 0.000 0.961 597 D HN 0.359 nan 8.370 nan 0.000 0.460 598 Y N -0.599 119.634 120.300 -0.112 0.000 2.397 598 Y HA -0.007 2.746 4.550 -2.994 0.000 0.292 598 Y C 2.175 178.130 175.900 0.092 0.000 1.115 598 Y CA 0.168 58.284 58.100 0.027 0.000 1.208 598 Y CB 0.460 38.901 38.460 -0.031 0.000 1.046 598 Y HN 0.019 nan 8.280 nan 0.000 0.552 599 C N -0.897 118.518 119.300 0.191 0.000 3.230 599 C HA 0.170 2.833 4.460 -2.994 0.000 0.300 599 C C 0.146 175.181 174.990 0.075 0.000 1.292 599 C CA -0.739 58.353 59.018 0.124 0.000 1.707 599 C CB -0.651 27.140 27.740 0.084 0.000 2.181 599 C HN 0.225 nan 8.230 nan 0.000 0.655 600 D N 2.010 122.448 120.400 0.064 0.000 2.525 600 D HA -0.055 2.789 4.640 -2.994 0.000 0.235 600 D C 1.252 177.588 176.300 0.060 0.000 1.137 600 D CA 0.419 54.443 54.000 0.041 0.000 0.868 600 D CB 0.335 41.158 40.800 0.037 0.000 1.180 600 D HN 0.320 nan 8.370 nan 0.000 0.465 601 N N 1.147 119.870 118.700 0.039 0.000 2.149 601 N HA -0.202 2.742 4.740 -2.994 0.000 0.188 601 N C 0.909 176.444 175.510 0.041 0.000 1.019 601 N CA 1.290 54.365 53.050 0.043 0.000 0.857 601 N CB 0.148 38.653 38.487 0.030 0.000 0.997 601 N HN 0.320 nan 8.380 nan 0.000 0.426 602 S N -0.577 115.144 115.700 0.036 0.000 2.660 602 S HA 0.275 2.949 4.470 -2.994 0.000 0.227 602 S C 0.905 175.527 174.600 0.036 0.000 0.948 602 S CA -0.625 57.593 58.200 0.031 0.000 0.948 602 S CB 0.407 63.624 63.200 0.029 0.000 0.779 602 S HN 0.134 nan 8.310 nan 0.000 0.487 603 R N 0.196 120.732 120.500 0.060 0.000 2.769 603 R HA 0.397 2.941 4.340 -2.994 0.000 0.117 603 R C 0.713 177.044 176.300 0.051 0.000 1.152 603 R CA -0.512 55.639 56.100 0.085 0.000 0.887 603 R CB -1.045 29.365 30.300 0.183 0.000 1.099 603 R HN 0.299 nan 8.270 nan 0.000 0.398 604 Y N 1.649 122.063 120.300 0.189 0.000 2.439 604 Y HA -0.025 2.728 4.550 -2.995 0.000 0.292 604 Y C 0.772 176.741 175.900 0.114 0.000 1.130 604 Y CA 1.323 59.530 58.100 0.179 0.000 1.254 604 Y CB -0.144 38.492 38.460 0.293 0.000 1.000 604 Y HN 0.551 nan 8.280 nan 0.000 0.554 605 N N 0.921 119.759 118.700 0.229 0.000 2.714 605 N HA -0.221 2.723 4.740 -2.994 0.000 0.253 605 N C 0.439 176.033 175.510 0.140 0.000 1.024 605 N CA 0.373 53.511 53.050 0.147 0.000 0.726 605 N CB -1.067 37.477 38.487 0.095 0.000 0.908 605 N HN 0.623 nan 8.380 nan 0.000 0.542 606 I N -2.836 117.825 120.570 0.151 0.000 3.793 606 I HA 0.063 2.437 4.170 -2.994 0.000 0.315 606 I C 1.771 177.958 176.117 0.116 0.000 1.275 606 I CA -0.349 61.013 61.300 0.103 0.000 1.214 606 I CB -0.046 37.975 38.000 0.034 0.000 1.018 606 I HN 0.182 nan 8.210 nan 0.000 0.439 607 L N 1.135 122.452 121.223 0.156 0.000 1.989 607 L HA -0.186 2.358 4.340 -2.994 0.000 0.211 607 L C 2.719 179.765 176.870 0.293 0.000 1.071 607 L CA 1.828 56.798 54.840 0.218 0.000 0.749 607 L CB -0.553 41.620 42.059 0.189 0.000 0.890 607 L HN 0.356 nan 8.230 nan 0.000 0.431 608 E N -0.091 120.265 120.200 0.260 0.000 2.049 608 E HA -0.290 2.263 4.350 -2.994 0.000 0.198 608 E C 2.064 178.671 176.600 0.011 0.000 1.007 608 E CA 1.739 58.219 56.400 0.134 0.000 0.809 608 E CB -0.145 29.599 29.700 0.073 0.000 0.749 608 E HN 0.522 nan 8.360 nan 0.000 0.450 609 E N 0.163 120.369 120.200 0.009 0.000 2.070 609 E HA -0.204 2.350 4.350 -2.994 0.000 0.197 609 E C 2.203 178.755 176.600 -0.080 0.000 1.004 609 E CA 1.522 57.892 56.400 -0.050 0.000 0.805 609 E CB -0.018 29.660 29.700 -0.037 0.000 0.744 609 E HN 0.056 nan 8.360 nan 0.000 0.451 610 V N 0.956 120.871 119.914 0.001 0.000 2.307 610 V HA -0.248 2.076 4.120 -2.994 0.000 0.245 610 V C 2.253 178.353 176.094 0.010 0.000 1.045 610 V CA 1.806 64.135 62.300 0.048 0.000 1.024 610 V CB -0.688 31.244 31.823 0.183 0.000 0.651 610 V HN 0.350 nan 8.190 nan 0.000 0.449 611 A N -0.713 122.151 122.820 0.073 0.000 2.019 611 A HA -0.214 2.310 4.320 -2.994 0.000 0.219 611 A C 2.293 179.795 177.584 -0.137 0.000 1.164 611 A CA 1.740 53.810 52.037 0.056 0.000 0.644 611 A CB -0.407 18.740 19.000 0.245 0.000 0.805 611 A HN 0.527 nan 8.150 nan 0.000 0.449 612 K N -0.307 119.974 120.400 -0.198 0.000 2.026 612 K HA -0.111 2.412 4.320 -2.994 0.000 0.208 612 K C 1.901 178.287 176.600 -0.358 0.000 1.048 612 K CA 1.338 57.468 56.287 -0.263 0.000 0.929 612 K CB -0.122 32.239 32.500 -0.232 0.000 0.713 612 K HN 0.207 nan 8.250 nan 0.000 0.439 613 K N 0.431 120.524 120.400 -0.512 0.000 2.211 613 K HA -0.042 2.482 4.320 -2.994 0.000 0.203 613 K C 1.855 177.870 176.600 -0.975 0.000 1.050 613 K CA 1.089 56.805 56.287 -0.952 0.000 0.945 613 K CB -0.027 31.530 32.500 -1.572 0.000 0.732 613 K HN 0.247 nan 8.250 nan 0.000 0.451 614 M N 0.276 119.539 119.600 -0.561 0.000 2.619 614 M HA -0.079 2.604 4.480 -2.994 0.000 0.251 614 M C -0.273 175.911 176.300 -0.193 0.000 1.106 614 M CA 0.395 55.522 55.300 -0.288 0.000 1.086 614 M CB -0.102 32.438 32.600 -0.101 0.000 1.465 614 M HN 0.015 nan 8.290 nan 0.000 0.506 615 D N 1.568 121.829 120.400 -0.231 0.000 2.699 615 D HA -0.156 2.688 4.640 -2.994 0.000 0.239 615 D C -0.752 175.486 176.300 -0.103 0.000 1.136 615 D CA 0.495 54.397 54.000 -0.164 0.000 0.668 615 D CB -0.949 39.769 40.800 -0.136 0.000 1.060 615 D HN 0.287 nan 8.370 nan 0.000 0.429 616 L N -0.177 120.988 121.223 -0.097 0.000 2.456 616 L HA 0.306 2.850 4.340 -2.994 0.000 0.257 616 L C 1.000 177.813 176.870 -0.096 0.000 1.162 616 L CA -0.607 54.211 54.840 -0.038 0.000 0.808 616 L CB 0.469 42.562 42.059 0.056 0.000 1.136 616 L HN -0.001 nan 8.230 nan 0.000 0.466 617 D N 1.198 121.577 120.400 -0.035 0.000 2.374 617 D HA 0.172 3.016 4.640 -2.994 0.000 0.240 617 D C 0.462 176.670 176.300 -0.152 0.000 1.229 617 D CA 0.193 54.152 54.000 -0.068 0.000 0.895 617 D CB 0.712 41.513 40.800 0.003 0.000 1.046 617 D HN 0.338 nan 8.370 nan 0.000 0.498 618 M N 2.441 121.805 119.600 -0.392 0.000 2.494 618 M HA 0.143 2.827 4.480 -2.994 0.000 0.232 618 M C 1.762 177.843 176.300 -0.365 0.000 1.137 618 M CA -0.087 54.704 55.300 -0.848 0.000 1.012 618 M CB 0.384 32.335 32.600 -1.082 0.000 1.567 618 M HN 0.288 nan 8.290 nan 0.000 0.486 619 R N 1.667 122.081 120.500 -0.144 0.000 2.081 619 R HA -0.071 2.473 4.340 -2.994 0.000 0.235 619 R C 0.043 176.377 176.300 0.057 0.000 1.131 619 R CA 1.098 57.173 56.100 -0.040 0.000 0.960 619 R CB 0.061 30.345 30.300 -0.026 0.000 0.856 619 R HN 0.362 nan 8.270 nan 0.000 0.436 620 K N -0.847 119.631 120.400 0.130 0.000 2.378 620 K HA 0.226 2.750 4.320 -2.994 0.000 0.252 620 K C 0.475 177.239 176.600 0.274 0.000 0.931 620 K CA -0.383 56.002 56.287 0.164 0.000 0.794 620 K CB 1.874 34.435 32.500 0.103 0.000 1.181 620 K HN -0.154 nan 8.250 nan 0.000 0.425 621 T N -2.133 112.544 114.554 0.204 0.000 2.881 621 T HA -0.199 2.355 4.350 -2.994 0.000 0.270 621 T C 1.737 176.466 174.700 0.048 0.000 1.068 621 T CA 1.566 63.735 62.100 0.115 0.000 1.131 621 T CB -0.468 68.417 68.868 0.029 0.000 0.871 621 T HN 0.616 nan 8.240 nan 0.000 0.479 622 S N 1.957 117.701 115.700 0.073 0.000 2.555 622 S HA -0.046 2.628 4.470 -2.994 0.000 0.230 622 S C 2.100 176.740 174.600 0.066 0.000 0.978 622 S CA 0.728 58.957 58.200 0.048 0.000 0.934 622 S CB -0.806 62.419 63.200 0.043 0.000 0.766 622 S HN 0.764 nan 8.310 nan 0.000 0.533 623 S N 1.907 117.680 115.700 0.123 0.000 2.561 623 S HA 0.180 2.854 4.470 -2.994 0.000 0.225 623 S C 0.983 175.653 174.600 0.117 0.000 0.977 623 S CA 0.230 58.511 58.200 0.135 0.000 0.926 623 S CB -1.057 62.258 63.200 0.193 0.000 0.769 623 S HN 0.644 nan 8.310 nan 0.000 0.533 624 L N 0.607 121.857 121.223 0.046 0.000 3.737 624 L HA -0.192 2.352 4.340 -2.994 0.000 0.418 624 L C 1.712 178.576 176.870 -0.010 0.000 1.216 624 L CA 0.773 55.587 54.840 -0.044 0.000 0.915 624 L CB -2.684 39.364 42.059 -0.017 0.000 1.834 624 L HN 0.752 nan 8.230 nan 0.000 0.943 625 W N 0.290 121.602 121.300 0.021 0.000 2.342 625 W HA -0.187 2.676 4.660 -2.994 0.000 0.297 625 W C 1.739 178.276 176.519 0.030 0.000 1.213 625 W CA 1.444 58.802 57.345 0.022 0.000 1.251 625 W CB -0.709 28.756 29.460 0.008 0.000 1.136 625 W HN 0.282 nan 8.180 nan 0.000 0.526 626 K N 0.965 120.947 120.400 -0.696 0.000 2.057 626 K HA -0.153 2.370 4.320 -2.994 0.000 0.206 626 K C 1.538 178.015 176.600 -0.204 0.000 1.050 626 K CA 2.307 58.232 56.287 -0.603 0.000 0.935 626 K CB -0.332 31.648 32.500 -0.867 0.000 0.715 626 K HN 0.065 nan 8.250 nan 0.000 0.439 627 D N 0.633 120.929 120.400 -0.173 0.000 2.117 627 D HA -0.135 2.709 4.640 -2.994 0.000 0.198 627 D C 1.985 178.295 176.300 0.017 0.000 0.982 627 D CA 0.968 54.927 54.000 -0.068 0.000 0.828 627 D CB 0.009 40.772 40.800 -0.063 0.000 0.967 627 D HN 0.181 nan 8.370 nan 0.000 0.464 628 Q N 0.248 120.082 119.800 0.057 0.000 2.050 628 Q HA -0.119 2.425 4.340 -2.994 0.000 0.202 628 Q C 2.330 178.425 176.000 0.158 0.000 0.980 628 Q CA 1.399 57.272 55.803 0.118 0.000 0.840 628 Q CB -0.215 28.611 28.738 0.146 0.000 0.898 628 Q HN 0.312 nan 8.270 nan 0.000 0.424 629 A N 0.929 123.854 122.820 0.176 0.000 1.902 629 A HA -0.183 2.341 4.320 -2.994 0.000 0.217 629 A C 2.073 179.774 177.584 0.195 0.000 1.181 629 A CA 1.116 53.284 52.037 0.219 0.000 0.623 629 A CB -0.702 18.450 19.000 0.253 0.000 0.818 629 A HN 0.331 nan 8.150 nan 0.000 0.443 630 L N 0.107 121.402 121.223 0.120 0.000 1.990 630 L HA -0.188 2.356 4.340 -2.994 0.000 0.213 630 L C 2.456 179.390 176.870 0.108 0.000 1.072 630 L CA 2.242 57.136 54.840 0.090 0.000 0.755 630 L CB -0.615 41.454 42.059 0.016 0.000 0.889 630 L HN 0.188 nan 8.230 nan 0.000 0.432 631 V N -0.239 119.740 119.914 0.108 0.000 2.255 631 V HA -0.267 2.057 4.120 -2.994 0.000 0.247 631 V C 2.642 178.830 176.094 0.158 0.000 1.051 631 V CA 1.910 64.280 62.300 0.118 0.000 1.018 631 V CB -0.787 31.104 31.823 0.114 0.000 0.641 631 V HN 0.469 nan 8.190 nan 0.000 0.445 632 E N 0.065 120.402 120.200 0.228 0.000 2.058 632 E HA -0.212 2.342 4.350 -2.994 0.000 0.194 632 E C 2.142 178.898 176.600 0.261 0.000 0.997 632 E CA 1.522 58.122 56.400 0.334 0.000 0.801 632 E CB -0.483 29.471 29.700 0.424 0.000 0.746 632 E HN 0.590 nan 8.360 nan 0.000 0.450 633 I N 1.634 122.373 120.570 0.282 0.000 2.194 633 I HA -0.295 2.078 4.170 -2.994 0.000 0.246 633 I C 2.125 178.330 176.117 0.146 0.000 1.093 633 I CA 1.075 62.556 61.300 0.302 0.000 1.355 633 I CB -0.307 37.908 38.000 0.358 0.000 1.046 633 I HN 0.102 nan 8.210 nan 0.000 0.413 634 N N 0.620 119.378 118.700 0.097 0.000 2.300 634 N HA -0.034 2.910 4.740 -2.994 0.000 0.179 634 N C 1.987 177.496 175.510 -0.001 0.000 1.016 634 N CA 1.070 54.139 53.050 0.031 0.000 0.876 634 N CB 0.083 38.587 38.487 0.027 0.000 0.979 634 N HN 0.348 nan 8.380 nan 0.000 0.432 635 I N 1.497 122.059 120.570 -0.014 0.000 2.208 635 I HA -0.255 2.119 4.170 -2.994 0.000 0.245 635 I C 2.472 178.471 176.117 -0.197 0.000 1.097 635 I CA 0.938 62.171 61.300 -0.111 0.000 1.363 635 I CB -0.251 37.645 38.000 -0.174 0.000 1.051 635 I HN 0.058 nan 8.210 nan 0.000 0.413 636 A N 0.253 122.917 122.820 -0.261 0.000 1.902 636 A HA -0.150 2.374 4.320 -2.994 0.000 0.217 636 A C 2.440 180.005 177.584 -0.032 0.000 1.181 636 A CA 1.733 53.582 52.037 -0.314 0.000 0.623 636 A CB -0.943 17.631 19.000 -0.709 0.000 0.818 636 A HN 0.234 nan 8.150 nan 0.000 0.443 637 V N 0.115 120.035 119.914 0.010 0.000 2.261 637 V HA -0.267 2.057 4.120 -2.994 0.000 0.246 637 V C 2.604 178.711 176.094 0.022 0.000 1.047 637 V CA 2.072 64.395 62.300 0.039 0.000 1.015 637 V CB -0.797 30.960 31.823 -0.110 0.000 0.642 637 V HN 0.577 nan 8.190 nan 0.000 0.446 638 L N -1.228 119.974 121.223 -0.035 0.000 2.012 638 L HA -0.240 2.303 4.340 -2.994 0.000 0.210 638 L C 2.517 179.428 176.870 0.069 0.000 1.073 638 L CA 2.221 57.054 54.840 -0.010 0.000 0.748 638 L CB -0.813 41.238 42.059 -0.014 0.000 0.891 638 L HN 0.432 nan 8.230 nan 0.000 0.431 639 Y N 0.535 120.793 120.300 -0.070 0.000 2.165 639 Y HA -0.289 2.465 4.550 -2.993 0.000 0.286 639 Y C 2.738 178.634 175.900 -0.007 0.000 1.155 639 Y CA 1.780 59.832 58.100 -0.081 0.000 1.164 639 Y CB -0.274 38.069 38.460 -0.194 0.000 0.978 639 Y HN 0.072 nan 8.280 nan 0.000 0.513 640 S N 0.080 115.771 115.700 -0.015 0.000 2.348 640 S HA -0.154 2.519 4.470 -2.994 0.000 0.221 640 S C 1.764 176.356 174.600 -0.013 0.000 1.033 640 S CA 1.481 59.652 58.200 -0.048 0.000 1.010 640 S CB -0.739 62.548 63.200 0.145 0.000 0.891 640 S HN 0.444 nan 8.310 nan 0.000 0.442 641 F N 2.045 121.941 119.950 -0.091 0.000 2.134 641 F HA -0.118 2.613 4.527 -2.994 0.000 0.299 641 F C 2.644 178.387 175.800 -0.095 0.000 1.097 641 F CA 1.128 59.094 58.000 -0.057 0.000 1.264 641 F CB -0.709 38.284 39.000 -0.011 0.000 1.001 641 F HN 0.238 nan 8.300 nan 0.000 0.479 642 Q N -0.822 119.016 119.800 0.062 0.000 2.079 642 Q HA -0.147 2.397 4.340 -2.994 0.000 0.200 642 Q C 2.376 178.298 176.000 -0.129 0.000 0.974 642 Q CA 1.743 57.524 55.803 -0.037 0.000 0.840 642 Q CB -0.390 28.323 28.738 -0.042 0.000 0.898 642 Q HN 0.243 nan 8.270 nan 0.000 0.430 643 S N 1.039 116.581 115.700 -0.264 0.000 2.399 643 S HA -0.117 2.557 4.470 -2.994 0.000 0.231 643 S C 0.915 175.400 174.600 -0.191 0.000 1.022 643 S CA 1.217 59.229 58.200 -0.313 0.000 0.983 643 S CB -0.092 62.756 63.200 -0.587 0.000 0.803 643 S HN 0.318 nan 8.310 nan 0.000 0.480 644 D N 0.520 120.820 120.400 -0.167 0.000 2.328 644 D HA 0.160 3.004 4.640 -2.994 0.000 0.226 644 D C 0.045 176.282 176.300 -0.106 0.000 1.066 644 D CA 0.163 54.082 54.000 -0.135 0.000 0.861 644 D CB -0.076 40.623 40.800 -0.169 0.000 0.912 644 D HN 0.094 nan 8.370 nan 0.000 0.521 645 K N -0.670 119.677 120.400 -0.087 0.000 3.077 645 K HA -0.136 2.387 4.320 -2.994 0.000 0.264 645 K C -0.909 175.659 176.600 -0.053 0.000 1.008 645 K CA 0.232 56.480 56.287 -0.064 0.000 0.740 645 K CB -1.705 30.758 32.500 -0.062 0.000 1.273 645 K HN 0.021 nan 8.250 nan 0.000 0.477 646 V N 1.028 120.921 119.914 -0.035 0.000 2.370 646 V HA 0.198 2.521 4.120 -2.994 0.000 0.283 646 V C 0.705 176.875 176.094 0.127 0.000 1.023 646 V CA -0.844 61.461 62.300 0.010 0.000 0.857 646 V CB 1.817 33.570 31.823 -0.116 0.000 0.985 646 V HN 0.346 nan 8.190 nan 0.000 0.443 647 T N 6.638 121.222 114.554 0.050 0.000 2.891 647 T HA 0.273 2.827 4.350 -2.994 0.000 0.296 647 T C -0.234 174.548 174.700 0.138 0.000 1.025 647 T CA 1.036 63.104 62.100 -0.054 0.000 1.149 647 T CB -0.032 68.654 68.868 -0.304 0.000 1.007 647 T HN 0.586 nan 8.240 nan 0.000 0.528 648 I N 2.547 123.148 120.570 0.052 0.000 2.908 648 I HA 0.620 2.993 4.170 -2.994 0.000 0.300 648 I C -1.447 174.714 176.117 0.074 0.000 1.385 648 I CA -0.994 60.375 61.300 0.115 0.000 1.004 648 I CB 1.951 39.941 38.000 -0.017 0.000 1.309 648 I HN 0.451 nan 8.210 nan 0.000 0.449 649 V N 5.163 125.178 119.914 0.168 0.000 2.680 649 V HA 0.506 2.830 4.120 -2.994 0.000 0.309 649 V C -1.078 175.065 176.094 0.083 0.000 1.052 649 V CA -0.267 62.118 62.300 0.141 0.000 0.908 649 V CB 2.210 34.190 31.823 0.262 0.000 1.001 649 V HN 0.882 nan 8.190 nan 0.000 0.431 650 D N 3.660 124.085 120.400 0.041 0.000 2.354 650 D HA 0.197 3.040 4.640 -2.994 0.000 0.247 650 D C 1.182 177.462 176.300 -0.032 0.000 1.138 650 D CA 0.073 54.071 54.000 -0.004 0.000 0.958 650 D CB 0.470 41.237 40.800 -0.054 0.000 1.144 650 D HN 0.730 nan 8.370 nan 0.000 0.458 651 H N -0.311 118.684 119.070 -0.124 0.000 2.495 651 H HA -0.095 2.664 4.556 -2.994 0.000 0.287 651 H C 0.901 176.133 175.328 -0.161 0.000 1.033 651 H CA 1.046 56.994 56.048 -0.167 0.000 1.307 651 H CB -0.471 29.143 29.762 -0.248 0.000 1.401 651 H HN 0.509 nan 8.280 nan 0.000 0.555 652 H N 0.841 119.721 119.070 -0.317 0.000 2.307 652 H HA -0.068 2.692 4.556 -2.994 0.000 0.303 652 H C 2.440 177.752 175.328 -0.027 0.000 1.073 652 H CA 1.425 57.384 56.048 -0.147 0.000 1.338 652 H CB -0.192 29.453 29.762 -0.194 0.000 1.389 652 H HN 0.387 nan 8.280 nan 0.000 0.503 653 S N 0.585 116.340 115.700 0.092 0.000 2.368 653 S HA -0.116 2.558 4.470 -2.994 0.000 0.225 653 S C 2.407 177.079 174.600 0.120 0.000 1.030 653 S CA 1.156 59.413 58.200 0.094 0.000 0.999 653 S CB -0.281 62.964 63.200 0.075 0.000 0.844 653 S HN 0.463 nan 8.310 nan 0.000 0.459 654 A N 0.883 123.775 122.820 0.120 0.000 1.898 654 A HA -0.059 2.464 4.320 -2.994 0.000 0.216 654 A C 2.499 180.188 177.584 0.175 0.000 1.181 654 A CA 2.339 54.468 52.037 0.153 0.000 0.620 654 A CB -1.622 17.459 19.000 0.135 0.000 0.819 654 A HN 0.788 nan 8.150 nan 0.000 0.442 655 T N -2.064 112.578 114.554 0.147 0.000 2.812 655 T HA -0.147 2.406 4.350 -2.994 0.000 0.264 655 T C 1.772 176.605 174.700 0.222 0.000 1.042 655 T CA 1.434 63.644 62.100 0.184 0.000 1.140 655 T CB -0.402 68.544 68.868 0.131 0.000 0.870 655 T HN 0.604 nan 8.240 nan 0.000 0.445 656 E N 1.196 121.500 120.200 0.173 0.000 2.070 656 E HA -0.184 2.370 4.350 -2.994 0.000 0.197 656 E C 2.355 179.046 176.600 0.152 0.000 1.004 656 E CA 1.587 58.076 56.400 0.149 0.000 0.805 656 E CB -0.333 29.436 29.700 0.114 0.000 0.744 656 E HN 0.553 nan 8.360 nan 0.000 0.451 657 S N 0.065 115.863 115.700 0.163 0.000 2.368 657 S HA -0.157 2.517 4.470 -2.994 0.000 0.225 657 S C 1.501 176.221 174.600 0.199 0.000 1.030 657 S CA 1.151 59.448 58.200 0.162 0.000 0.999 657 S CB -0.469 62.831 63.200 0.165 0.000 0.844 657 S HN 0.388 nan 8.310 nan 0.000 0.459 658 F N 2.308 122.331 119.950 0.121 0.000 2.171 658 F HA -0.102 2.629 4.527 -2.994 0.000 0.300 658 F C 1.822 177.722 175.800 0.167 0.000 1.090 658 F CA 0.967 59.059 58.000 0.153 0.000 1.293 658 F CB -0.223 38.849 39.000 0.119 0.000 1.013 658 F HN 0.100 nan 8.300 nan 0.000 0.486 659 I N 0.633 121.271 120.570 0.113 0.000 2.226 659 I HA -0.295 2.078 4.170 -2.994 0.000 0.245 659 I C 2.447 178.540 176.117 -0.040 0.000 1.100 659 I CA 1.457 62.770 61.300 0.023 0.000 1.374 659 I CB -1.344 36.721 38.000 0.107 0.000 1.057 659 I HN 0.213 nan 8.210 nan 0.000 0.413 660 K N 0.052 120.462 120.400 0.017 0.000 2.057 660 K HA -0.271 2.252 4.320 -2.994 0.000 0.207 660 K C 2.326 178.927 176.600 0.002 0.000 1.049 660 K CA 1.684 57.982 56.287 0.019 0.000 0.931 660 K CB -0.215 32.317 32.500 0.052 0.000 0.714 660 K HN 0.287 nan 8.250 nan 0.000 0.440 661 H N 0.642 119.639 119.070 -0.121 0.000 2.293 661 H HA -0.075 2.685 4.556 -2.993 0.000 0.300 661 H C 2.047 177.248 175.328 -0.211 0.000 1.082 661 H CA 2.392 58.345 56.048 -0.158 0.000 1.308 661 H CB -0.183 29.463 29.762 -0.194 0.000 1.375 661 H HN 0.121 nan 8.280 nan 0.000 0.495 662 M N 0.143 119.442 119.600 -0.502 0.000 2.089 662 M HA -0.229 2.454 4.480 -2.994 0.000 0.257 662 M C 2.237 178.497 176.300 -0.066 0.000 1.071 662 M CA 2.239 57.338 55.300 -0.336 0.000 1.096 662 M CB -0.257 32.182 32.600 -0.267 0.000 1.330 662 M HN 0.475 nan 8.290 nan 0.000 0.403 663 E N -0.009 120.142 120.200 -0.082 0.000 2.058 663 E HA -0.205 2.348 4.350 -2.994 0.000 0.194 663 E C 1.744 178.342 176.600 -0.002 0.000 0.997 663 E CA 1.303 57.690 56.400 -0.022 0.000 0.801 663 E CB -0.249 29.432 29.700 -0.032 0.000 0.746 663 E HN 0.495 nan 8.360 nan 0.000 0.450 664 N N 0.939 119.611 118.700 -0.047 0.000 2.069 664 N HA -0.175 2.768 4.740 -2.994 0.000 0.191 664 N C 1.666 177.135 175.510 -0.068 0.000 1.031 664 N CA 1.043 54.072 53.050 -0.035 0.000 0.852 664 N CB -0.269 38.215 38.487 -0.005 0.000 1.018 664 N HN 0.189 nan 8.380 nan 0.000 0.423 665 E N 0.070 120.154 120.200 -0.192 0.000 2.110 665 E HA -0.148 2.405 4.350 -2.994 0.000 0.193 665 E C 1.962 178.452 176.600 -0.183 0.000 0.988 665 E CA 0.787 57.037 56.400 -0.249 0.000 0.804 665 E CB -0.416 29.005 29.700 -0.465 0.000 0.745 665 E HN 0.507 nan 8.360 nan 0.000 0.458 666 Y N 1.435 121.659 120.300 -0.127 0.000 2.181 666 Y HA -0.191 2.562 4.550 -2.994 0.000 0.288 666 Y C 2.628 178.504 175.900 -0.039 0.000 1.146 666 Y CA 2.017 60.081 58.100 -0.061 0.000 1.164 666 Y CB -0.117 38.315 38.460 -0.047 0.000 0.982 666 Y HN 0.106 nan 8.280 nan 0.000 0.515 667 R N -1.879 118.676 120.500 0.092 0.000 2.119 667 R HA -0.021 2.523 4.340 -2.994 0.000 0.222 667 R C 1.841 178.147 176.300 0.010 0.000 1.088 667 R CA 1.573 57.701 56.100 0.046 0.000 0.984 667 R CB -1.146 29.175 30.300 0.034 0.000 0.884 667 R HN 0.224 nan 8.270 nan 0.000 0.447 668 C N -0.182 119.113 119.300 -0.010 0.000 2.527 668 C HA 0.296 2.960 4.460 -2.994 0.000 0.280 668 C C 2.335 177.306 174.990 -0.032 0.000 1.353 668 C CA 0.041 59.052 59.018 -0.011 0.000 1.749 668 C CB -0.443 27.303 27.740 0.010 0.000 2.088 668 C HN 0.531 nan 8.230 nan 0.000 0.508 669 R N -0.475 119.980 120.500 -0.075 0.000 2.469 669 R HA 0.243 2.787 4.340 -2.994 0.000 0.250 669 R C 1.329 177.552 176.300 -0.128 0.000 0.909 669 R CA 0.883 56.922 56.100 -0.101 0.000 1.050 669 R CB 0.488 30.702 30.300 -0.144 0.000 1.256 669 R HN 0.443 nan 8.270 nan 0.000 0.550 670 G N -0.013 108.703 108.800 -0.141 0.000 2.141 670 G HA2 -0.174 1.989 3.960 -2.994 0.000 0.242 670 G HA3 -0.174 1.989 3.960 -2.994 0.000 0.242 670 G C 0.135 174.831 174.900 -0.339 0.000 0.982 670 G CA 0.109 45.125 45.100 -0.140 0.000 0.662 670 G HN 0.794 nan 8.290 nan 0.000 0.527 671 G N -2.376 106.033 108.800 -0.651 0.000 2.320 671 G HA2 0.544 2.708 3.960 -2.994 0.000 0.297 671 G HA3 0.544 2.708 3.960 -2.994 0.000 0.297 671 G C -0.942 173.524 174.900 -0.723 0.000 1.344 671 G CA 0.401 44.809 45.100 -1.153 0.000 0.851 671 G HN 1.877 nan 8.290 nan 0.000 0.567 672 C N 2.025 121.041 119.300 -0.473 0.000 2.833 672 C HA 0.689 3.353 4.460 -2.994 0.000 0.383 672 C C -2.594 172.326 174.990 -0.117 0.000 1.058 672 C CA -1.163 57.730 59.018 -0.208 0.000 1.259 672 C CB 1.094 28.730 27.740 -0.173 0.000 1.726 672 C HN 0.685 nan 8.230 nan 0.000 0.484 673 P HA 0.418 nan 4.420 nan 0.000 0.271 673 P C -0.664 176.532 177.300 -0.172 0.000 1.226 673 P CA 0.563 63.267 63.100 -0.660 0.000 0.765 673 P CB 1.114 32.246 31.700 -0.946 0.000 0.835 674 A N 2.543 125.339 122.820 -0.040 0.000 2.459 674 A HA 0.421 2.945 4.320 -2.994 0.000 0.296 674 A C -1.151 176.503 177.584 0.118 0.000 1.039 674 A CA -0.527 51.587 52.037 0.129 0.000 0.698 674 A CB 1.265 20.479 19.000 0.356 0.000 1.261 674 A HN 0.433 nan 8.150 nan 0.000 0.405 675 D N 2.071 122.532 120.400 0.101 0.000 2.473 675 D HA 0.153 2.997 4.640 -2.994 0.000 0.226 675 D C 0.779 177.231 176.300 0.253 0.000 1.089 675 D CA -0.522 53.572 54.000 0.156 0.000 0.883 675 D CB 0.322 41.166 40.800 0.073 0.000 1.029 675 D HN 0.603 nan 8.370 nan 0.000 0.517 676 W N 3.917 125.269 121.300 0.087 0.000 2.321 676 W HA -0.269 2.595 4.660 -2.993 0.000 0.306 676 W C 1.655 178.217 176.519 0.073 0.000 1.217 676 W CA 1.202 58.583 57.345 0.061 0.000 1.257 676 W CB 0.049 29.522 29.460 0.020 0.000 1.145 676 W HN 0.293 nan 8.180 nan 0.000 0.509 677 V N -0.300 119.933 119.914 0.532 0.000 2.453 677 V HA -0.330 1.994 4.120 -2.994 0.000 0.252 677 V C 1.545 177.723 176.094 0.139 0.000 1.068 677 V CA 2.197 64.732 62.300 0.391 0.000 1.070 677 V CB -0.928 31.137 31.823 0.404 0.000 0.664 677 V HN 0.332 nan 8.190 nan 0.000 0.461 678 W N -1.550 119.747 121.300 -0.006 0.000 2.588 678 W HA 0.227 3.090 4.660 -2.995 0.000 0.277 678 W C 2.192 178.616 176.519 -0.157 0.000 1.221 678 W CA -0.053 57.257 57.345 -0.058 0.000 1.355 678 W CB -0.198 29.252 29.460 -0.017 0.000 1.083 678 W HN 0.063 nan 8.180 nan 0.000 0.581 679 I N 0.077 120.630 120.570 -0.028 0.000 2.315 679 I HA -0.093 2.280 4.170 -2.994 0.000 0.248 679 I C 0.673 176.602 176.117 -0.313 0.000 1.117 679 I CA 0.850 62.005 61.300 -0.242 0.000 1.404 679 I CB -1.593 36.187 38.000 -0.367 0.000 1.071 679 I HN -0.394 nan 8.210 nan 0.000 0.419 680 V N 4.009 123.645 119.914 -0.463 0.000 2.479 680 V HA 0.073 2.397 4.120 -2.994 0.000 0.281 680 V C -1.853 174.060 176.094 -0.303 0.000 1.031 680 V CA -1.053 60.950 62.300 -0.495 0.000 1.038 680 V CB 0.051 31.312 31.823 -0.935 0.000 0.981 680 V HN 0.125 nan 8.190 nan 0.000 0.478 681 P HA 0.102 nan 4.420 nan 0.000 0.268 681 P C -1.895 175.270 177.300 -0.225 0.000 1.208 681 P CA -0.998 61.975 63.100 -0.211 0.000 0.777 681 P CB 0.047 31.615 31.700 -0.220 0.000 0.875 682 P HA 0.037 nan 4.420 nan 0.000 0.245 682 P C -0.045 177.138 177.300 -0.196 0.000 1.212 682 P CA 0.969 63.949 63.100 -0.200 0.000 0.774 682 P CB 0.057 31.639 31.700 -0.197 0.000 0.999 683 M N -4.556 114.885 119.600 -0.265 0.000 2.572 683 M HA 0.563 3.247 4.480 -2.994 0.000 0.299 683 M C -0.197 175.973 176.300 -0.217 0.000 1.205 683 M CA -0.660 54.501 55.300 -0.233 0.000 0.876 683 M CB 2.014 34.457 32.600 -0.262 0.000 1.728 683 M HN -0.376 nan 8.290 nan 0.000 0.458 684 S N 0.572 116.205 115.700 -0.112 0.000 3.587 684 S HA -0.174 2.500 4.470 -2.994 0.000 0.337 684 S C 1.110 175.679 174.600 -0.053 0.000 1.119 684 S CA 0.817 58.993 58.200 -0.040 0.000 0.976 684 S CB -1.917 61.325 63.200 0.071 0.000 0.922 684 S HN 1.212 nan 8.310 nan 0.000 0.503 685 G N 2.175 110.918 108.800 -0.095 0.000 2.599 685 G HA2 -0.340 1.824 3.960 -2.994 0.000 0.219 685 G HA3 -0.340 1.824 3.960 -2.994 0.000 0.219 685 G C 1.450 176.254 174.900 -0.159 0.000 1.193 685 G CA 1.630 46.693 45.100 -0.061 0.000 0.778 685 G HN 1.291 nan 8.290 nan 0.000 0.589 686 S N 0.640 115.996 115.700 -0.573 0.000 2.561 686 S HA 0.063 2.737 4.470 -2.994 0.000 0.225 686 S C 2.136 176.685 174.600 -0.085 0.000 0.977 686 S CA 0.848 58.526 58.200 -0.870 0.000 0.926 686 S CB -0.353 62.068 63.200 -1.298 0.000 0.769 686 S HN 0.743 nan 8.310 nan 0.000 0.533 687 I N 0.909 121.482 120.570 0.005 0.000 3.684 687 I HA 0.215 2.588 4.170 -2.994 0.000 0.304 687 I C 0.540 176.796 176.117 0.231 0.000 1.278 687 I CA -0.148 61.237 61.300 0.141 0.000 1.272 687 I CB -0.699 37.378 38.000 0.129 0.000 1.029 687 I HN 0.219 nan 8.210 nan 0.000 0.458 688 T N -1.730 112.957 114.554 0.222 0.000 2.902 688 T HA 0.462 3.015 4.350 -2.994 0.000 0.283 688 T C -1.620 173.265 174.700 0.309 0.000 1.009 688 T CA -1.939 60.307 62.100 0.244 0.000 1.051 688 T CB 1.675 70.641 68.868 0.162 0.000 0.999 688 T HN -0.106 nan 8.240 nan 0.000 0.474 689 P HA -0.058 nan 4.420 nan 0.000 0.221 689 P C 1.834 179.344 177.300 0.349 0.000 1.150 689 P CA 0.854 64.150 63.100 0.327 0.000 0.800 689 P CB -0.362 31.472 31.700 0.223 0.000 0.787 690 V N -3.622 116.444 119.914 0.253 0.000 2.594 690 V HA -0.199 2.125 4.120 -2.994 0.000 0.253 690 V C 2.319 178.502 176.094 0.150 0.000 1.069 690 V CA 1.200 63.612 62.300 0.187 0.000 1.082 690 V CB -2.229 29.632 31.823 0.063 0.000 0.680 690 V HN -0.111 nan 8.190 nan 0.000 0.469 691 F N 1.829 121.778 119.950 -0.001 0.000 2.161 691 F HA -0.172 2.558 4.527 -2.994 0.000 0.300 691 F C 2.437 178.377 175.800 0.233 0.000 1.089 691 F CA 2.295 60.299 58.000 0.007 0.000 1.282 691 F CB -0.244 38.635 39.000 -0.202 0.000 1.010 691 F HN 0.292 nan 8.300 nan 0.000 0.485 692 H N -1.125 118.263 119.070 0.530 0.000 2.539 692 H HA 0.106 2.866 4.556 -2.994 0.000 0.269 692 H C 0.263 175.832 175.328 0.402 0.000 0.980 692 H CA 0.116 56.436 56.048 0.454 0.000 1.152 692 H CB -0.096 29.921 29.762 0.425 0.000 1.407 692 H HN 0.238 nan 8.280 nan 0.000 0.564 693 Q N 2.132 122.210 119.800 0.463 0.000 2.331 693 Q HA 0.133 2.677 4.340 -2.994 0.000 0.257 693 Q C -0.567 175.665 176.000 0.387 0.000 0.957 693 Q CA -0.346 55.678 55.803 0.368 0.000 0.923 693 Q CB 0.631 29.558 28.738 0.315 0.000 1.212 693 Q HN 0.245 nan 8.270 nan 0.000 0.443 694 E N 3.586 123.960 120.200 0.291 0.000 2.392 694 E HA 0.194 2.748 4.350 -2.994 0.000 0.264 694 E C -0.529 176.204 176.600 0.221 0.000 1.024 694 E CA 0.391 56.921 56.400 0.217 0.000 0.903 694 E CB 0.739 30.550 29.700 0.185 0.000 0.963 694 E HN 0.592 nan 8.360 nan 0.000 0.432 695 M N 2.682 122.422 119.600 0.234 0.000 2.457 695 M HA 0.375 3.058 4.480 -2.994 0.000 0.300 695 M C -1.046 175.380 176.300 0.209 0.000 1.141 695 M CA -0.647 54.809 55.300 0.260 0.000 0.901 695 M CB 1.759 34.563 32.600 0.341 0.000 1.687 695 M HN 0.234 nan 8.290 nan 0.000 0.449 696 L N 2.126 123.492 121.223 0.239 0.000 2.296 696 L HA 0.483 3.027 4.340 -2.994 0.000 0.286 696 L C -0.304 176.679 176.870 0.189 0.000 1.023 696 L CA -0.372 54.614 54.840 0.242 0.000 0.812 696 L CB 1.315 43.568 42.059 0.324 0.000 1.223 696 L HN 0.706 nan 8.230 nan 0.000 0.421 697 N N 3.180 121.974 118.700 0.156 0.000 2.419 697 N HA 0.514 3.457 4.740 -2.994 0.000 0.277 697 N C -1.659 173.936 175.510 0.142 0.000 1.006 697 N CA -0.396 52.676 53.050 0.038 0.000 0.923 697 N CB 1.181 39.701 38.487 0.056 0.000 1.140 697 N HN 0.482 nan 8.380 nan 0.000 0.488 698 Y N 0.113 120.439 120.300 0.042 0.000 2.656 698 Y HA 0.475 3.229 4.550 -2.993 0.000 0.334 698 Y C -1.312 174.596 175.900 0.014 0.000 1.179 698 Y CA -1.353 56.766 58.100 0.032 0.000 1.050 698 Y CB 0.819 39.310 38.460 0.052 0.000 1.308 698 Y HN 0.186 nan 8.280 nan 0.000 0.456 699 R N 2.579 123.184 120.500 0.175 0.000 2.246 699 R HA 0.588 3.132 4.340 -2.994 0.000 0.332 699 R C -1.363 174.998 176.300 0.101 0.000 0.974 699 R CA -0.587 55.554 56.100 0.069 0.000 0.837 699 R CB 1.301 31.625 30.300 0.041 0.000 1.145 699 R HN 0.684 nan 8.270 nan 0.000 0.467 700 L N 1.078 122.336 121.223 0.058 0.000 2.334 700 L HA 0.515 3.059 4.340 -2.994 0.000 0.272 700 L C 0.575 177.453 176.870 0.013 0.000 1.020 700 L CA -0.719 54.156 54.840 0.059 0.000 0.812 700 L CB 2.025 44.120 42.059 0.060 0.000 1.264 700 L HN 0.432 nan 8.230 nan 0.000 0.439 701 T N 1.294 115.866 114.554 0.029 0.000 2.885 701 T HA 0.538 3.092 4.350 -2.994 0.000 0.285 701 T C -2.586 172.154 174.700 0.066 0.000 1.019 701 T CA -1.796 60.316 62.100 0.020 0.000 1.010 701 T CB 1.848 70.733 68.868 0.028 0.000 1.022 701 T HN 0.229 nan 8.240 nan 0.000 0.466 702 P HA 0.272 nan 4.420 nan 0.000 0.268 702 P C -1.154 176.053 177.300 -0.154 0.000 1.208 702 P CA -0.160 62.907 63.100 -0.056 0.000 0.777 702 P CB 0.501 32.158 31.700 -0.071 0.000 0.875 703 S N 0.152 115.710 115.700 -0.237 0.000 2.607 703 S HA 0.678 3.352 4.470 -2.994 0.000 0.273 703 S C -1.236 173.112 174.600 -0.420 0.000 1.148 703 S CA -0.832 57.205 58.200 -0.272 0.000 0.833 703 S CB 0.811 63.935 63.200 -0.127 0.000 1.130 703 S HN 0.137 nan 8.310 nan 0.000 0.470 704 F N 1.196 121.068 119.950 -0.130 0.000 2.420 704 F HA 0.613 3.343 4.527 -2.995 0.000 0.342 704 F C 0.842 176.524 175.800 -0.197 0.000 1.113 704 F CA -0.359 57.555 58.000 -0.143 0.000 1.059 704 F CB 1.328 40.208 39.000 -0.199 0.000 1.128 704 F HN 0.472 nan 8.300 nan 0.000 0.475 705 E N 1.976 122.182 120.200 0.010 0.000 2.336 705 E HA 0.283 2.837 4.350 -2.994 0.000 0.267 705 E C -1.203 175.313 176.600 -0.141 0.000 0.906 705 E CA -0.922 55.404 56.400 -0.124 0.000 0.781 705 E CB 1.988 31.668 29.700 -0.034 0.000 1.261 705 E HN 0.470 nan 8.360 nan 0.000 0.436 706 Y N 0.846 121.161 120.300 0.024 0.000 2.330 706 Y HA 0.130 2.883 4.550 -2.995 0.000 0.341 706 Y C 1.117 177.009 175.900 -0.014 0.000 1.278 706 Y CA 0.005 58.105 58.100 0.001 0.000 1.453 706 Y CB 0.748 39.197 38.460 -0.019 0.000 1.342 706 Y HN 0.297 nan 8.280 nan 0.000 0.590 707 Q N 0.118 120.002 119.800 0.141 0.000 2.462 707 Q HA 0.573 3.116 4.340 -2.994 0.000 0.285 707 Q C -3.106 172.857 176.000 -0.062 0.000 1.035 707 Q CA -2.498 53.319 55.803 0.024 0.000 0.799 707 Q CB 1.476 30.214 28.738 -0.001 0.000 1.452 707 Q HN 0.282 nan 8.270 nan 0.000 0.404 708 P HA 0.089 nan 4.420 nan 0.000 0.268 708 P C -0.965 176.113 177.300 -0.370 0.000 1.205 708 P CA -0.060 62.915 63.100 -0.208 0.000 0.771 708 P CB 0.325 31.915 31.700 -0.182 0.000 0.858 709 D N 4.230 124.303 120.400 -0.545 0.000 2.531 709 D HA -0.053 2.791 4.640 -2.994 0.000 0.239 709 D C -1.092 174.545 176.300 -1.104 0.000 1.144 709 D CA -0.751 52.627 54.000 -1.038 0.000 0.869 709 D CB 0.283 40.148 40.800 -1.558 0.000 1.160 709 D HN 0.250 nan 8.370 nan 0.000 0.484 710 P HA -0.156 nan 4.420 nan 0.000 0.219 710 P C 1.398 178.187 177.300 -0.851 0.000 1.146 710 P CA 1.150 63.659 63.100 -0.986 0.000 0.808 710 P CB -0.142 30.651 31.700 -1.512 0.000 0.779 711 W N 0.727 121.566 121.300 -0.770 0.000 2.465 711 W HA 0.037 2.897 4.660 -3.000 0.000 0.268 711 W C 1.264 177.763 176.519 -0.034 0.000 1.242 711 W CA 0.493 57.660 57.345 -0.296 0.000 1.248 711 W CB -2.151 27.292 29.460 -0.028 0.000 1.118 711 W HN -0.142 nan 8.180 nan 0.000 0.587 712 N N 0.229 118.830 118.700 -0.165 0.000 2.463 712 N HA -0.022 2.922 4.740 -2.994 0.000 0.181 712 N C 1.153 176.638 175.510 -0.042 0.000 1.078 712 N CA 1.577 54.605 53.050 -0.037 0.000 0.902 712 N CB -0.216 38.204 38.487 -0.112 0.000 0.970 712 N HN 0.258 nan 8.380 nan 0.000 0.451 713 T N -0.798 113.694 114.554 -0.103 0.000 3.087 713 T HA -0.026 2.527 4.350 -2.994 0.000 0.237 713 T C 0.364 175.056 174.700 -0.014 0.000 0.990 713 T CA -0.076 61.982 62.100 -0.070 0.000 1.160 713 T CB -0.115 68.680 68.868 -0.122 0.000 0.923 713 T HN 0.212 nan 8.240 nan 0.000 0.442 714 H N 2.900 121.889 119.070 -0.135 0.000 3.064 714 H HA 0.196 2.958 4.556 -2.990 0.000 0.329 714 H C -0.429 174.819 175.328 -0.134 0.000 1.020 714 H CA -0.287 55.669 56.048 -0.154 0.000 1.402 714 H CB 0.234 29.887 29.762 -0.182 0.000 1.379 714 H HN 0.027 nan 8.280 nan 0.000 0.594 715 V N 4.200 123.725 119.914 -0.648 0.000 2.333 715 V HA 0.238 2.561 4.120 -2.994 0.000 0.274 715 V C 0.030 175.665 176.094 -0.764 0.000 1.028 715 V CA -1.181 60.833 62.300 -0.477 0.000 0.851 715 V CB -0.277 31.427 31.823 -0.198 0.000 1.000 715 V HN 0.649 nan 8.190 nan 0.000 0.456 716 W N 0.000 121.068 121.300 -0.387 0.000 2.388 716 W HA 0.000 2.858 4.660 -3.003 0.000 0.303 716 W CA 0.000 57.231 57.345 -0.190 0.000 1.226 716 W CB 0.000 29.454 29.460 -0.009 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535