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 1zzu_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP 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 MGTEIGVRNY 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 0.000 176.546 176.300 0.409 0.000 0.893 299 R CA 0.000 56.283 56.100 0.305 0.000 0.921 299 R CB 0.000 30.532 30.300 0.387 0.000 0.687 300 F N 3.388 123.398 119.950 0.100 0.000 2.404 300 F HA 0.456 4.925 4.527 -0.098 0.000 0.359 300 F C 0.021 175.870 175.800 0.081 0.000 1.134 300 F CA -0.503 57.567 58.000 0.117 0.000 1.160 300 F CB 0.603 39.638 39.000 0.058 0.000 1.186 300 F HN 0.035 nan 8.300 nan 0.000 0.526 301 L N 4.176 125.504 121.223 0.175 0.000 2.360 301 L HA 0.511 4.792 4.340 -0.098 0.000 0.271 301 L C -0.089 176.829 176.870 0.080 0.000 1.057 301 L CA -0.808 54.056 54.840 0.040 0.000 0.803 301 L CB 1.366 43.316 42.059 -0.181 0.000 1.207 301 L HN 0.460 nan 8.230 nan 0.000 0.445 302 K N 1.625 122.056 120.400 0.052 0.000 2.316 302 K HA 0.644 4.905 4.320 -0.098 0.000 0.251 302 K C -1.237 175.369 176.600 0.010 0.000 0.934 302 K CA -0.754 55.555 56.287 0.035 0.000 0.802 302 K CB 2.695 35.206 32.500 0.019 0.000 1.171 302 K HN 0.404 nan 8.250 nan 0.000 0.426 303 V N -0.685 119.208 119.914 -0.035 0.000 2.555 303 V HA 0.573 4.634 4.120 -0.098 0.000 0.302 303 V C -0.665 175.375 176.094 -0.090 0.000 1.038 303 V CA -0.889 61.391 62.300 -0.033 0.000 0.887 303 V CB 1.507 33.311 31.823 -0.033 0.000 0.991 303 V HN 0.752 nan 8.190 nan 0.000 0.434 304 K N 3.465 123.832 120.400 -0.056 0.000 2.207 304 K HA 0.443 4.704 4.320 -0.098 0.000 0.255 304 K C -0.779 175.756 176.600 -0.109 0.000 0.941 304 K CA -0.701 55.480 56.287 -0.178 0.000 0.825 304 K CB 1.743 34.012 32.500 -0.385 0.000 1.119 304 K HN 0.902 nan 8.250 nan 0.000 0.430 305 N N 3.992 122.612 118.700 -0.133 0.000 2.437 305 N HA 0.088 4.769 4.740 -0.098 0.000 0.259 305 N C -0.298 175.185 175.510 -0.044 0.000 0.983 305 N CA -0.336 52.733 53.050 0.031 0.000 0.937 305 N CB 0.472 38.984 38.487 0.041 0.000 1.122 305 N HN 0.669 nan 8.380 nan 0.000 0.499 306 W N 2.103 123.478 121.300 0.125 0.000 2.825 306 W HA 0.099 4.699 4.660 -0.099 0.000 0.243 306 W C 2.017 178.592 176.519 0.093 0.000 1.293 306 W CA -0.077 57.337 57.345 0.116 0.000 1.403 306 W CB 0.272 29.823 29.460 0.151 0.000 1.134 306 W HN 0.669 nan 8.180 nan 0.000 0.666 307 E N -0.177 120.153 120.200 0.216 0.000 2.166 307 E HA -0.116 4.175 4.350 -0.098 0.000 0.192 307 E C 1.965 178.578 176.600 0.021 0.000 0.967 307 E CA 1.714 58.147 56.400 0.055 0.000 0.840 307 E CB 0.077 29.742 29.700 -0.057 0.000 0.795 307 E HN 0.212 nan 8.360 nan 0.000 0.470 308 T N -2.992 111.572 114.554 0.016 0.000 2.990 308 T HA 0.120 4.411 4.350 -0.098 0.000 0.250 308 T C 0.582 175.249 174.700 -0.055 0.000 1.041 308 T CA 0.463 62.553 62.100 -0.016 0.000 1.010 308 T CB 0.396 69.259 68.868 -0.008 0.000 1.003 308 T HN 0.071 nan 8.240 nan 0.000 0.499 309 D N -0.076 120.263 120.400 -0.102 0.000 2.911 309 D HA -0.123 4.458 4.640 -0.098 0.000 0.199 309 D C -0.100 176.102 176.300 -0.163 0.000 1.041 309 D CA 0.550 54.444 54.000 -0.175 0.000 1.013 309 D CB -1.721 38.999 40.800 -0.133 0.000 1.093 309 D HN 0.438 nan 8.370 nan 0.000 0.431 310 V N 1.515 121.359 119.914 -0.118 0.000 2.540 310 V HA 0.113 4.174 4.120 -0.098 0.000 0.297 310 V C 0.884 176.893 176.094 -0.142 0.000 1.024 310 V CA 0.224 62.459 62.300 -0.108 0.000 1.105 310 V CB 1.490 33.265 31.823 -0.080 0.000 0.938 310 V HN -0.044 nan 8.190 nan 0.000 0.482 311 V N 7.122 126.955 119.914 -0.135 0.000 2.459 311 V HA 0.524 4.585 4.120 -0.098 0.000 0.295 311 V C -0.106 175.901 176.094 -0.144 0.000 1.029 311 V CA -0.528 61.685 62.300 -0.145 0.000 0.874 311 V CB 1.726 33.475 31.823 -0.123 0.000 0.985 311 V HN 0.627 nan 8.190 nan 0.000 0.438 312 L N 3.287 124.385 121.223 -0.209 0.000 2.342 312 L HA 0.657 4.938 4.340 -0.098 0.000 0.271 312 L C -0.020 176.782 176.870 -0.114 0.000 1.008 312 L CA -0.446 54.238 54.840 -0.260 0.000 0.818 312 L CB 2.435 44.060 42.059 -0.724 0.000 1.296 312 L HN 0.519 nan 8.230 nan 0.000 0.427 313 T N 0.322 114.919 114.554 0.073 0.000 2.794 313 T HA 0.214 4.505 4.350 -0.098 0.000 0.280 313 T C -0.781 174.127 174.700 0.347 0.000 0.987 313 T CA -0.398 61.813 62.100 0.185 0.000 0.993 313 T CB 1.322 70.297 68.868 0.178 0.000 0.939 313 T HN 0.431 nan 8.240 nan 0.000 0.449 314 D N 2.006 122.595 120.400 0.316 0.000 2.303 314 D HA 0.273 4.854 4.640 -0.098 0.000 0.236 314 D C 0.747 177.106 176.300 0.098 0.000 1.068 314 D CA -0.374 53.781 54.000 0.258 0.000 0.830 314 D CB 1.615 42.604 40.800 0.316 0.000 1.109 314 D HN 0.638 nan 8.370 nan 0.000 0.496 315 T N 0.918 115.408 114.554 -0.107 0.000 2.958 315 T HA -0.028 4.263 4.350 -0.098 0.000 0.256 315 T C 1.827 176.270 174.700 -0.428 0.000 0.983 315 T CA -0.237 61.621 62.100 -0.404 0.000 0.924 315 T CB 0.098 68.637 68.868 -0.549 0.000 1.136 315 T HN 0.234 nan 8.240 nan 0.000 0.506 316 L N 3.325 124.391 121.223 -0.261 0.000 2.127 316 L HA -0.120 4.161 4.340 -0.098 0.000 0.211 316 L C 2.613 179.247 176.870 -0.393 0.000 1.089 316 L CA 1.991 56.687 54.840 -0.240 0.000 0.757 316 L CB -0.909 41.089 42.059 -0.103 0.000 0.899 316 L HN 0.591 nan 8.230 nan 0.000 0.434 317 H N -1.161 117.479 119.070 -0.716 0.000 2.457 317 H HA -0.165 4.331 4.556 -0.099 0.000 0.297 317 H C 2.021 177.017 175.328 -0.553 0.000 1.092 317 H CA 1.612 56.941 56.048 -1.198 0.000 1.309 317 H CB -0.874 28.152 29.762 -1.227 0.000 1.382 317 H HN 0.438 nan 8.280 nan 0.000 0.535 318 L N 0.589 121.173 121.223 -1.065 0.000 2.187 318 L HA -0.131 4.149 4.340 -0.098 0.000 0.213 318 L C 2.277 178.938 176.870 -0.348 0.000 1.100 318 L CA 1.348 55.782 54.840 -0.675 0.000 0.765 318 L CB -0.267 41.419 42.059 -0.622 0.000 0.904 318 L HN 0.219 nan 8.230 nan 0.000 0.437 319 K N -0.562 119.661 120.400 -0.296 0.000 2.444 319 K HA 0.038 4.299 4.320 -0.098 0.000 0.193 319 K C 0.990 177.535 176.600 -0.092 0.000 1.024 319 K CA -0.123 56.070 56.287 -0.158 0.000 1.077 319 K CB 0.220 32.646 32.500 -0.122 0.000 0.833 319 K HN 0.083 nan 8.250 nan 0.000 0.517 320 S N 0.494 116.126 115.700 -0.113 0.000 2.558 320 S HA -0.062 4.349 4.470 -0.098 0.000 0.293 320 S C 1.062 175.658 174.600 -0.006 0.000 1.292 320 S CA 0.325 58.520 58.200 -0.010 0.000 1.063 320 S CB 0.906 64.105 63.200 -0.002 0.000 0.831 320 S HN 0.270 nan 8.310 nan 0.000 0.499 321 T N 4.359 118.927 114.554 0.022 0.000 3.098 321 T HA 0.320 4.611 4.350 -0.098 0.000 0.246 321 T C 0.597 175.309 174.700 0.020 0.000 0.983 321 T CA -0.079 62.029 62.100 0.014 0.000 1.094 321 T CB -0.318 68.558 68.868 0.014 0.000 1.035 321 T HN 0.571 nan 8.240 nan 0.000 0.456 322 L N 2.098 123.338 121.223 0.028 0.000 2.475 322 L HA 0.456 4.737 4.340 -0.098 0.000 0.253 322 L C 0.445 177.334 176.870 0.033 0.000 1.198 322 L CA -0.590 54.265 54.840 0.024 0.000 0.814 322 L CB 0.372 42.441 42.059 0.016 0.000 1.134 322 L HN 0.298 nan 8.230 nan 0.000 0.478 323 E N -0.637 119.579 120.200 0.028 0.000 2.314 323 E HA 0.133 4.424 4.350 -0.098 0.000 0.262 323 E C 0.341 176.961 176.600 0.034 0.000 1.093 323 E CA 0.030 56.449 56.400 0.032 0.000 0.908 323 E CB 1.267 30.983 29.700 0.027 0.000 1.091 323 E HN 0.721 nan 8.360 nan 0.000 0.425 324 T N -2.112 112.466 114.554 0.040 0.000 3.015 324 T HA 0.254 4.545 4.350 -0.098 0.000 0.250 324 T C 1.348 176.069 174.700 0.035 0.000 1.057 324 T CA 0.424 62.548 62.100 0.039 0.000 1.066 324 T CB 0.336 69.235 68.868 0.052 0.000 0.959 324 T HN 0.756 nan 8.240 nan 0.000 0.488 325 G N 0.392 109.213 108.800 0.035 0.000 2.232 325 G HA2 -0.220 3.681 3.960 -0.098 0.000 0.226 325 G HA3 -0.220 3.681 3.960 -0.098 0.000 0.226 325 G C 0.309 175.232 174.900 0.039 0.000 0.996 325 G CA -0.205 44.917 45.100 0.037 0.000 0.626 325 G HN 0.742 nan 8.290 nan 0.000 0.509 326 C N 1.310 120.632 119.300 0.037 0.000 2.347 326 C HA 0.942 5.343 4.460 -0.098 0.000 0.366 326 C C 0.983 175.992 174.990 0.032 0.000 1.241 326 C CA 0.601 59.640 59.018 0.035 0.000 2.360 326 C CB 1.033 28.792 27.740 0.031 0.000 2.290 326 C HN 1.077 nan 8.230 nan 0.000 0.587 327 T N -1.866 112.706 114.554 0.029 0.000 2.778 327 T HA 0.387 4.678 4.350 -0.098 0.000 0.293 327 T C 0.070 174.757 174.700 -0.021 0.000 1.144 327 T CA -0.491 61.621 62.100 0.020 0.000 1.010 327 T CB 1.078 69.982 68.868 0.060 0.000 1.325 327 T HN 0.483 nan 8.240 nan 0.000 0.515 328 E N -0.198 119.944 120.200 -0.097 0.000 2.338 328 E HA -0.018 4.273 4.350 -0.098 0.000 0.197 328 E C 1.415 177.853 176.600 -0.270 0.000 1.007 328 E CA 1.106 57.384 56.400 -0.204 0.000 0.849 328 E CB -0.252 29.264 29.700 -0.306 0.000 0.774 328 E HN 0.599 nan 8.360 nan 0.000 0.506 329 H N -1.051 118.024 119.070 0.009 0.000 2.654 329 H HA 0.394 4.890 4.556 -0.099 0.000 0.264 329 H C 0.226 175.558 175.328 0.007 0.000 0.954 329 H CA 0.200 56.252 56.048 0.007 0.000 1.199 329 H CB 1.145 30.912 29.762 0.008 0.000 1.446 329 H HN 0.105 nan 8.280 nan 0.000 0.516 330 I N 0.526 121.159 120.570 0.105 0.000 2.680 330 I HA 0.163 4.274 4.170 -0.098 0.000 0.291 330 I C -1.172 174.970 176.117 0.042 0.000 1.244 330 I CA -0.703 60.637 61.300 0.068 0.000 1.042 330 I CB 2.032 40.073 38.000 0.069 0.000 1.277 330 I HN 0.008 nan 8.210 nan 0.000 0.423 331 C N 7.753 127.071 119.300 0.030 0.000 2.307 331 C HA 0.543 4.944 4.460 -0.098 0.000 0.340 331 C C 0.740 175.749 174.990 0.032 0.000 1.275 331 C CA -0.447 58.585 59.018 0.024 0.000 1.811 331 C CB 0.359 28.104 27.740 0.008 0.000 2.372 331 C HN 0.850 nan 8.230 nan 0.000 0.531 332 M N 5.067 124.690 119.600 0.039 0.000 2.771 332 M HA 0.203 4.624 4.480 -0.098 0.000 0.341 332 M C 1.769 178.105 176.300 0.060 0.000 1.226 332 M CA -0.008 55.321 55.300 0.048 0.000 0.955 332 M CB 0.196 32.826 32.600 0.049 0.000 1.318 332 M HN 1.002 nan 8.290 nan 0.000 0.514 333 G N 1.054 109.887 108.800 0.056 0.000 2.499 333 G HA2 -0.208 3.692 3.960 -0.098 0.000 0.221 333 G HA3 -0.208 3.692 3.960 -0.098 0.000 0.221 333 G C 1.385 176.354 174.900 0.115 0.000 1.109 333 G CA 1.453 46.598 45.100 0.075 0.000 0.749 333 G HN 0.587 nan 8.290 nan 0.000 0.568 334 S N -0.449 115.315 115.700 0.106 0.000 2.557 334 S HA 0.380 4.791 4.470 -0.098 0.000 0.223 334 S C 0.524 175.209 174.600 0.142 0.000 0.969 334 S CA -0.641 57.640 58.200 0.136 0.000 0.927 334 S CB 0.196 63.458 63.200 0.102 0.000 0.806 334 S HN -0.003 nan 8.310 nan 0.000 0.489 335 I N 2.626 123.270 120.570 0.124 0.000 2.416 335 I HA 0.194 4.305 4.170 -0.098 0.000 0.288 335 I C 1.604 177.816 176.117 0.159 0.000 1.051 335 I CA -0.395 60.976 61.300 0.118 0.000 1.375 335 I CB 0.794 38.846 38.000 0.086 0.000 1.407 335 I HN 0.008 nan 8.210 nan 0.000 0.516 336 V N 7.283 127.306 119.914 0.182 0.000 2.307 336 V HA -0.135 3.926 4.120 -0.098 0.000 0.245 336 V C 1.120 177.335 176.094 0.201 0.000 1.045 336 V CA 1.458 63.906 62.300 0.245 0.000 1.024 336 V CB -0.290 31.673 31.823 0.233 0.000 0.651 336 V HN 0.545 nan 8.190 nan 0.000 0.449 337 L N 1.036 122.336 121.223 0.128 0.000 2.502 337 L HA 0.414 4.695 4.340 -0.098 0.000 0.247 337 L C -2.093 174.831 176.870 0.090 0.000 1.180 337 L CA -1.344 53.567 54.840 0.120 0.000 0.956 337 L CB 0.356 42.434 42.059 0.031 0.000 1.282 337 L HN 0.201 nan 8.230 nan 0.000 0.470 351 K N 0.841 121.272 120.400 0.052 0.000 2.103 351 K HA -0.147 4.114 4.320 -0.098 0.000 0.207 351 K C 1.052 177.705 176.600 0.088 0.000 1.048 351 K CA 1.720 58.049 56.287 0.069 0.000 0.930 351 K CB -0.015 32.512 32.500 0.045 0.000 0.716 351 K HN 0.488 nan 8.250 nan 0.000 0.444 352 D N 0.898 121.338 120.400 0.068 0.000 2.178 352 D HA -0.142 4.439 4.640 -0.098 0.000 0.201 352 D C 1.889 178.243 176.300 0.089 0.000 0.980 352 D CA 1.195 55.241 54.000 0.076 0.000 0.842 352 D CB -0.108 40.723 40.800 0.051 0.000 0.948 352 D HN 0.329 nan 8.370 nan 0.000 0.472 353 Q N -0.409 119.435 119.800 0.073 0.000 2.137 353 Q HA 0.011 4.292 4.340 -0.098 0.000 0.198 353 Q C 2.029 178.075 176.000 0.077 0.000 0.960 353 Q CA 0.224 56.065 55.803 0.063 0.000 0.847 353 Q CB 0.011 28.777 28.738 0.046 0.000 0.915 353 Q HN 0.148 nan 8.270 nan 0.000 0.448 354 L N 0.257 121.542 121.223 0.103 0.000 1.994 354 L HA -0.144 4.137 4.340 -0.098 0.000 0.208 354 L C 2.058 179.017 176.870 0.149 0.000 1.071 354 L CA 1.661 56.582 54.840 0.136 0.000 0.745 354 L CB -0.722 41.438 42.059 0.168 0.000 0.892 354 L HN 0.153 nan 8.230 nan 0.000 0.431 355 F N 0.934 120.900 119.950 0.027 0.000 2.154 355 F HA -0.132 4.336 4.527 -0.099 0.000 0.301 355 F C -0.600 175.204 175.800 0.006 0.000 1.087 355 F CA 1.463 59.456 58.000 -0.012 0.000 1.274 355 F CB -1.711 37.273 39.000 -0.026 0.000 1.009 355 F HN 0.184 nan 8.300 nan 0.000 0.485 356 P HA -0.167 nan 4.420 nan 0.000 0.216 356 P C 2.073 179.277 177.300 -0.161 0.000 1.153 356 P CA 1.747 64.737 63.100 -0.183 0.000 0.848 356 P CB -0.100 31.583 31.700 -0.028 0.000 0.787 357 L N -1.082 120.105 121.223 -0.060 0.000 2.046 357 L HA -0.164 4.117 4.340 -0.098 0.000 0.208 357 L C 2.506 179.395 176.870 0.033 0.000 1.077 357 L CA 1.637 56.480 54.840 0.005 0.000 0.747 357 L CB -1.274 40.811 42.059 0.043 0.000 0.896 357 L HN -0.059 nan 8.230 nan 0.000 0.432 358 A N 0.055 122.861 122.820 -0.023 0.000 1.902 358 A HA -0.247 4.014 4.320 -0.098 0.000 0.217 358 A C 2.416 179.958 177.584 -0.069 0.000 1.181 358 A CA 1.942 53.978 52.037 -0.001 0.000 0.623 358 A CB -0.440 18.402 19.000 -0.264 0.000 0.818 358 A HN 0.337 nan 8.150 nan 0.000 0.443 359 K N -0.200 119.990 120.400 -0.350 0.000 2.026 359 K HA -0.208 4.053 4.320 -0.098 0.000 0.208 359 K C 2.104 178.667 176.600 -0.062 0.000 1.048 359 K CA 1.631 57.738 56.287 -0.300 0.000 0.929 359 K CB -0.212 31.961 32.500 -0.546 0.000 0.713 359 K HN 0.618 nan 8.250 nan 0.000 0.439 360 E N -0.223 119.957 120.200 -0.032 0.000 2.070 360 E HA -0.244 4.047 4.350 -0.098 0.000 0.197 360 E C 1.912 178.587 176.600 0.124 0.000 1.004 360 E CA 1.498 57.929 56.400 0.051 0.000 0.805 360 E CB -0.245 29.486 29.700 0.051 0.000 0.744 360 E HN 0.362 nan 8.360 nan 0.000 0.451 361 F N 1.356 121.323 119.950 0.029 0.000 2.075 361 F HA -0.149 4.320 4.527 -0.097 0.000 0.297 361 F C 2.042 177.901 175.800 0.098 0.000 1.113 361 F CA 1.439 59.485 58.000 0.077 0.000 1.218 361 F CB -0.459 38.598 39.000 0.095 0.000 0.984 361 F HN -0.002 nan 8.300 nan 0.000 0.472 362 L N 0.035 121.204 121.223 -0.091 0.000 2.079 362 L HA -0.236 4.045 4.340 -0.098 0.000 0.210 362 L C 2.177 179.025 176.870 -0.037 0.000 1.081 362 L CA 1.454 56.234 54.840 -0.101 0.000 0.752 362 L CB -0.895 41.235 42.059 0.120 0.000 0.896 362 L HN 0.120 nan 8.230 nan 0.000 0.433 363 D N -0.145 120.284 120.400 0.048 0.000 2.117 363 D HA -0.225 4.356 4.640 -0.098 0.000 0.197 363 D C 2.267 178.627 176.300 0.100 0.000 0.987 363 D CA 1.501 55.607 54.000 0.178 0.000 0.829 363 D CB -0.182 40.829 40.800 0.352 0.000 0.961 363 D HN 0.544 nan 8.370 nan 0.000 0.460 364 Q N -0.539 119.243 119.800 -0.030 0.000 2.167 364 Q HA -0.206 4.075 4.340 -0.098 0.000 0.202 364 Q C 2.174 178.005 176.000 -0.283 0.000 0.970 364 Q CA 0.950 56.699 55.803 -0.090 0.000 0.855 364 Q CB -0.608 28.121 28.738 -0.014 0.000 0.911 364 Q HN 0.371 nan 8.270 nan 0.000 0.438 365 Y N 0.648 120.539 120.300 -0.682 0.000 2.133 365 Y HA -0.209 4.282 4.550 -0.097 0.000 0.287 365 Y C 1.527 176.967 175.900 -0.766 0.000 1.134 365 Y CA 1.463 58.890 58.100 -1.121 0.000 1.133 365 Y CB -0.504 37.175 38.460 -1.303 0.000 0.987 365 Y HN 0.076 nan 8.280 nan 0.000 0.502 366 Y N -0.706 119.195 120.300 -0.666 0.000 2.352 366 Y HA -0.181 4.310 4.550 -0.098 0.000 0.292 366 Y C 3.034 178.708 175.900 -0.377 0.000 1.136 366 Y CA 1.691 59.403 58.100 -0.646 0.000 1.227 366 Y CB -0.579 37.387 38.460 -0.823 0.000 0.991 366 Y HN 0.215 nan 8.280 nan 0.000 0.545 367 S N -0.646 114.999 115.700 -0.092 0.000 2.387 367 S HA -0.171 4.240 4.470 -0.098 0.000 0.226 367 S C 2.305 176.808 174.600 -0.163 0.000 1.026 367 S CA 1.298 59.474 58.200 -0.040 0.000 0.972 367 S CB -0.550 62.580 63.200 -0.117 0.000 0.814 367 S HN 0.586 nan 8.310 nan 0.000 0.477 368 S N 1.916 117.449 115.700 -0.278 0.000 2.423 368 S HA -0.026 4.385 4.470 -0.098 0.000 0.231 368 S C 1.564 176.009 174.600 -0.257 0.000 1.014 368 S CA 0.989 59.060 58.200 -0.215 0.000 0.965 368 S CB -0.911 62.182 63.200 -0.179 0.000 0.785 368 S HN 0.800 nan 8.310 nan 0.000 0.495 369 I N -2.352 117.960 120.570 -0.431 0.000 3.891 369 I HA 0.426 4.537 4.170 -0.098 0.000 0.331 369 I C -0.113 175.890 176.117 -0.190 0.000 1.406 369 I CA -0.673 60.415 61.300 -0.353 0.000 1.139 369 I CB -0.584 37.071 38.000 -0.574 0.000 1.056 369 I HN -0.013 nan 8.210 nan 0.000 0.399 370 K N 1.899 122.224 120.400 -0.124 0.000 3.077 370 K HA -0.176 4.085 4.320 -0.098 0.000 0.264 370 K C 0.246 176.847 176.600 0.002 0.000 1.008 370 K CA 0.615 56.877 56.287 -0.042 0.000 0.740 370 K CB -1.294 31.185 32.500 -0.035 0.000 1.273 370 K HN 0.600 nan 8.250 nan 0.000 0.477 371 R N 0.204 120.722 120.500 0.030 0.000 2.637 371 R HA 0.140 4.421 4.340 -0.098 0.000 0.446 371 R C -0.530 175.871 176.300 0.169 0.000 1.024 371 R CA -0.453 55.707 56.100 0.101 0.000 1.080 371 R CB 0.332 30.710 30.300 0.131 0.000 1.421 371 R HN 0.113 nan 8.270 nan 0.000 0.593 372 F N 0.811 120.782 119.950 0.036 0.000 2.538 372 F HA 0.235 4.702 4.527 -0.099 0.000 0.371 372 F C 1.437 177.341 175.800 0.174 0.000 1.087 372 F CA 1.645 59.714 58.000 0.116 0.000 1.250 372 F CB 0.955 39.977 39.000 0.038 0.000 1.110 372 F HN 0.449 nan 8.300 nan 0.000 0.570 373 G N 3.188 111.850 108.800 -0.230 0.000 2.155 373 G HA2 -0.289 3.612 3.960 -0.098 0.000 0.257 373 G HA3 -0.289 3.612 3.960 -0.098 0.000 0.257 373 G C 0.284 175.094 174.900 -0.151 0.000 0.983 373 G CA 0.412 45.340 45.100 -0.287 0.000 0.676 373 G HN 1.120 nan 8.290 nan 0.000 0.528 374 S N -1.000 114.655 115.700 -0.074 0.000 2.661 374 S HA 0.554 4.965 4.470 -0.098 0.000 0.265 374 S C 1.398 175.927 174.600 -0.118 0.000 1.225 374 S CA 0.465 58.632 58.200 -0.055 0.000 0.986 374 S CB 1.671 64.877 63.200 0.010 0.000 1.008 374 S HN 0.431 nan 8.310 nan 0.000 0.565 375 K N 0.015 120.366 120.400 -0.082 0.000 2.103 375 K HA 0.018 4.279 4.320 -0.098 0.000 0.204 375 K C 2.230 178.767 176.600 -0.105 0.000 1.052 375 K CA 0.977 57.207 56.287 -0.095 0.000 0.945 375 K CB -0.838 31.628 32.500 -0.057 0.000 0.722 375 K HN 0.724 nan 8.250 nan 0.000 0.443 376 A N 0.731 123.513 122.820 -0.064 0.000 1.902 376 A HA -0.238 4.023 4.320 -0.098 0.000 0.217 376 A C 2.014 179.451 177.584 -0.246 0.000 1.181 376 A CA 1.799 53.813 52.037 -0.038 0.000 0.623 376 A CB -0.965 18.098 19.000 0.105 0.000 0.818 376 A HN 0.633 nan 8.150 nan 0.000 0.443 377 H N -1.350 117.335 119.070 -0.642 0.000 2.293 377 H HA -0.127 4.370 4.556 -0.098 0.000 0.300 377 H C 2.065 177.005 175.328 -0.647 0.000 1.082 377 H CA 1.542 56.856 56.048 -1.224 0.000 1.308 377 H CB -0.078 29.130 29.762 -0.923 0.000 1.375 377 H HN 0.324 nan 8.280 nan 0.000 0.495 378 M N 0.901 120.244 119.600 -0.428 0.000 2.117 378 M HA -0.146 4.275 4.480 -0.098 0.000 0.262 378 M C 1.684 177.864 176.300 -0.201 0.000 1.065 378 M CA 1.107 56.191 55.300 -0.360 0.000 1.114 378 M CB -0.757 31.667 32.600 -0.292 0.000 1.361 378 M HN 0.347 nan 8.290 nan 0.000 0.408 379 D N -0.020 120.289 120.400 -0.153 0.000 2.087 379 D HA -0.173 4.408 4.640 -0.098 0.000 0.192 379 D C 2.060 178.329 176.300 -0.051 0.000 0.993 379 D CA 1.327 55.278 54.000 -0.081 0.000 0.828 379 D CB -0.345 40.426 40.800 -0.049 0.000 0.968 379 D HN 0.127 nan 8.370 nan 0.000 0.448 380 R N 0.615 121.088 120.500 -0.046 0.000 2.103 380 R HA -0.119 4.162 4.340 -0.098 0.000 0.242 380 R C 2.138 178.455 176.300 0.029 0.000 1.142 380 R CA 0.885 57.004 56.100 0.032 0.000 0.960 380 R CB -1.068 29.305 30.300 0.122 0.000 0.858 380 R HN 0.162 nan 8.270 nan 0.000 0.439 381 L N 0.760 121.977 121.223 -0.009 0.000 2.042 381 L HA -0.133 4.148 4.340 -0.098 0.000 0.210 381 L C 2.166 179.081 176.870 0.075 0.000 1.076 381 L CA 2.335 57.203 54.840 0.047 0.000 0.749 381 L CB -0.818 41.224 42.059 -0.029 0.000 0.893 381 L HN 0.345 nan 8.230 nan 0.000 0.432 382 E N -0.335 119.860 120.200 -0.008 0.000 2.107 382 E HA -0.249 4.042 4.350 -0.098 0.000 0.191 382 E C 2.129 178.707 176.600 -0.038 0.000 0.982 382 E CA 1.541 57.916 56.400 -0.042 0.000 0.809 382 E CB -0.244 29.418 29.700 -0.063 0.000 0.756 382 E HN 0.592 nan 8.360 nan 0.000 0.459 383 E N -0.333 119.861 120.200 -0.011 0.000 2.058 383 E HA -0.173 4.118 4.350 -0.098 0.000 0.194 383 E C 1.947 178.553 176.600 0.009 0.000 0.997 383 E CA 1.732 58.134 56.400 0.004 0.000 0.801 383 E CB 0.008 29.725 29.700 0.029 0.000 0.746 383 E HN 0.221 nan 8.360 nan 0.000 0.450 384 V N 2.051 121.973 119.914 0.013 0.000 2.427 384 V HA -0.235 3.826 4.120 -0.098 0.000 0.248 384 V C 2.471 178.547 176.094 -0.031 0.000 1.051 384 V CA 1.802 64.082 62.300 -0.032 0.000 1.048 384 V CB -0.801 30.920 31.823 -0.170 0.000 0.666 384 V HN 0.406 nan 8.190 nan 0.000 0.456 385 N N 0.825 119.501 118.700 -0.040 0.000 2.084 385 N HA -0.200 4.481 4.740 -0.098 0.000 0.190 385 N C 1.878 177.261 175.510 -0.212 0.000 1.030 385 N CA 1.746 54.612 53.050 -0.307 0.000 0.849 385 N CB -0.115 37.988 38.487 -0.640 0.000 1.012 385 N HN 0.486 nan 8.380 nan 0.000 0.423 386 K N 0.575 120.895 120.400 -0.133 0.000 2.057 386 K HA -0.157 4.104 4.320 -0.098 0.000 0.207 386 K C 1.968 178.543 176.600 -0.041 0.000 1.049 386 K CA 1.204 57.438 56.287 -0.087 0.000 0.931 386 K CB -0.150 32.315 32.500 -0.058 0.000 0.714 386 K HN 0.376 nan 8.250 nan 0.000 0.440 387 E N 1.107 121.303 120.200 -0.006 0.000 2.106 387 E HA -0.166 4.125 4.350 -0.098 0.000 0.192 387 E C 1.950 178.583 176.600 0.056 0.000 0.984 387 E CA 0.844 57.268 56.400 0.040 0.000 0.806 387 E CB 0.041 29.795 29.700 0.089 0.000 0.750 387 E HN 0.242 nan 8.360 nan 0.000 0.458 388 I N 1.007 121.609 120.570 0.053 0.000 2.163 388 I HA -0.214 3.897 4.170 -0.098 0.000 0.240 388 I C 2.672 178.806 176.117 0.028 0.000 1.081 388 I CA 0.912 62.259 61.300 0.079 0.000 1.353 388 I CB -0.313 37.745 38.000 0.097 0.000 1.054 388 I HN 0.146 nan 8.210 nan 0.000 0.407 389 E N 0.554 120.739 120.200 -0.026 0.000 2.118 389 E HA -0.231 4.060 4.350 -0.098 0.000 0.195 389 E C 2.259 178.850 176.600 -0.016 0.000 0.992 389 E CA 1.631 58.009 56.400 -0.036 0.000 0.804 389 E CB -0.080 29.573 29.700 -0.078 0.000 0.741 389 E HN 0.329 nan 8.360 nan 0.000 0.458 390 S N -0.852 114.842 115.700 -0.009 0.000 2.371 390 S HA -0.064 4.347 4.470 -0.098 0.000 0.221 390 S C 1.864 176.471 174.600 0.011 0.000 1.036 390 S CA 1.742 59.942 58.200 -0.001 0.000 0.965 390 S CB -0.120 63.079 63.200 -0.000 0.000 0.845 390 S HN 0.407 nan 8.310 nan 0.000 0.475 391 T N -1.287 113.282 114.554 0.025 0.000 3.054 391 T HA 0.269 4.560 4.350 -0.098 0.000 0.255 391 T C 0.925 175.644 174.700 0.032 0.000 1.035 391 T CA 1.020 63.136 62.100 0.028 0.000 0.941 391 T CB -0.118 68.773 68.868 0.037 0.000 1.026 391 T HN 1.052 nan 8.240 nan 0.000 0.533 392 S N -1.209 114.514 115.700 0.039 0.000 3.127 392 S HA -0.212 4.199 4.470 -0.098 0.000 0.281 392 S C 0.299 174.940 174.600 0.068 0.000 1.293 392 S CA 1.471 59.698 58.200 0.045 0.000 1.156 392 S CB -2.716 60.499 63.200 0.025 0.000 1.389 392 S HN 1.141 nan 8.310 nan 0.000 0.672 393 T N -0.433 114.179 114.554 0.096 0.000 2.649 393 T HA 0.643 4.934 4.350 -0.098 0.000 0.305 393 T C -1.853 172.990 174.700 0.239 0.000 1.409 393 T CA -0.021 62.157 62.100 0.132 0.000 1.021 393 T CB 1.125 70.001 68.868 0.013 0.000 1.726 393 T HN 1.560 nan 8.240 nan 0.000 0.475 394 Y N -0.534 119.775 120.300 0.015 0.000 2.713 394 Y HA 0.786 5.278 4.550 -0.096 0.000 0.335 394 Y C -1.683 174.234 175.900 0.028 0.000 1.222 394 Y CA -1.203 56.917 58.100 0.033 0.000 1.061 394 Y CB 0.994 39.494 38.460 0.067 0.000 1.314 394 Y HN 0.402 nan 8.280 nan 0.000 0.453 395 Q N 2.565 122.426 119.800 0.102 0.000 2.316 395 Q HA 0.486 4.767 4.340 -0.098 0.000 0.264 395 Q C -0.947 175.120 176.000 0.112 0.000 0.987 395 Q CA -0.774 55.032 55.803 0.006 0.000 0.852 395 Q CB 2.808 31.574 28.738 0.046 0.000 1.287 395 Q HN 0.806 nan 8.270 nan 0.000 0.448 396 L N 2.133 123.380 121.223 0.039 0.000 2.397 396 L HA 0.241 4.522 4.340 -0.098 0.000 0.271 396 L C 0.790 177.708 176.870 0.079 0.000 1.148 396 L CA -0.454 54.456 54.840 0.117 0.000 0.825 396 L CB 0.321 42.427 42.059 0.079 0.000 1.117 396 L HN 0.193 nan 8.230 nan 0.000 0.456 397 K N 1.492 121.933 120.400 0.068 0.000 2.168 397 K HA 0.056 4.317 4.320 -0.098 0.000 0.258 397 K C 0.473 177.067 176.600 -0.011 0.000 1.010 397 K CA -0.374 55.928 56.287 0.024 0.000 0.929 397 K CB 0.727 33.230 32.500 0.005 0.000 0.998 397 K HN 0.451 nan 8.250 nan 0.000 0.479 398 D N 0.743 121.137 120.400 -0.009 0.000 2.133 398 D HA -0.166 4.415 4.640 -0.098 0.000 0.195 398 D C 1.682 177.965 176.300 -0.028 0.000 0.997 398 D CA 2.135 56.122 54.000 -0.021 0.000 0.840 398 D CB -0.301 40.492 40.800 -0.012 0.000 0.947 398 D HN 0.738 nan 8.370 nan 0.000 0.452 399 T N -0.913 113.621 114.554 -0.034 0.000 2.759 399 T HA -0.166 4.125 4.350 -0.098 0.000 0.269 399 T C 1.802 176.430 174.700 -0.120 0.000 1.042 399 T CA 1.278 63.360 62.100 -0.030 0.000 1.140 399 T CB -0.397 68.472 68.868 0.002 0.000 0.864 399 T HN 0.239 nan 8.240 nan 0.000 0.455 400 E N 0.815 120.859 120.200 -0.259 0.000 2.072 400 E HA 0.040 4.331 4.350 -0.098 0.000 0.191 400 E C 2.111 178.776 176.600 0.107 0.000 0.985 400 E CA 0.843 57.100 56.400 -0.239 0.000 0.801 400 E CB -0.289 29.335 29.700 -0.127 0.000 0.750 400 E HN 0.335 nan 8.360 nan 0.000 0.452 401 L N 1.130 122.362 121.223 0.015 0.000 2.017 401 L HA -0.166 4.115 4.340 -0.098 0.000 0.208 401 L C 2.068 178.925 176.870 -0.023 0.000 1.073 401 L CA 1.557 56.366 54.840 -0.052 0.000 0.745 401 L CB -0.174 41.813 42.059 -0.120 0.000 0.894 401 L HN 0.107 nan 8.230 nan 0.000 0.432 402 I N -1.640 118.941 120.570 0.018 0.000 2.179 402 I HA -0.340 3.771 4.170 -0.098 0.000 0.242 402 I C 2.403 178.619 176.117 0.165 0.000 1.088 402 I CA 1.764 63.093 61.300 0.048 0.000 1.357 402 I CB -0.522 37.503 38.000 0.043 0.000 1.051 402 I HN 0.367 nan 8.210 nan 0.000 0.409 403 Y N 1.710 122.084 120.300 0.123 0.000 2.181 403 Y HA -0.176 4.315 4.550 -0.099 0.000 0.288 403 Y C 2.392 178.481 175.900 0.315 0.000 1.146 403 Y CA 1.663 59.915 58.100 0.254 0.000 1.164 403 Y CB -0.691 37.904 38.460 0.225 0.000 0.982 403 Y HN 0.073 nan 8.280 nan 0.000 0.515 404 G N -0.097 108.916 108.800 0.356 0.000 2.418 404 G HA2 -0.259 3.642 3.960 -0.098 0.000 0.217 404 G HA3 -0.259 3.642 3.960 -0.098 0.000 0.217 404 G C 1.795 176.683 174.900 -0.020 0.000 1.158 404 G CA 0.960 46.164 45.100 0.173 0.000 0.771 404 G HN 0.607 nan 8.290 nan 0.000 0.545 405 A N 0.873 123.670 122.820 -0.039 0.000 1.877 405 A HA 0.014 4.275 4.320 -0.098 0.000 0.216 405 A C 2.302 179.930 177.584 0.072 0.000 1.186 405 A CA 1.916 53.916 52.037 -0.063 0.000 0.620 405 A CB -0.356 18.611 19.000 -0.055 0.000 0.822 405 A HN 0.364 nan 8.150 nan 0.000 0.443 406 K N -1.344 119.146 120.400 0.150 0.000 2.097 406 K HA -0.170 4.091 4.320 -0.098 0.000 0.206 406 K C 1.891 178.583 176.600 0.155 0.000 1.049 406 K CA 1.710 58.164 56.287 0.279 0.000 0.933 406 K CB -0.290 32.398 32.500 0.313 0.000 0.717 406 K HN 0.637 nan 8.250 nan 0.000 0.442 407 H N -0.155 118.859 119.070 -0.094 0.000 2.470 407 H HA 0.077 4.574 4.556 -0.099 0.000 0.289 407 H C 1.852 177.065 175.328 -0.191 0.000 1.033 407 H CA 1.023 56.910 56.048 -0.268 0.000 1.331 407 H CB 0.004 29.509 29.762 -0.428 0.000 1.414 407 H HN 0.237 nan 8.280 nan 0.000 0.545 408 A N 0.283 123.040 122.820 -0.106 0.000 1.933 408 A HA -0.194 4.067 4.320 -0.098 0.000 0.218 408 A C 2.003 179.604 177.584 0.028 0.000 1.175 408 A CA 1.391 53.264 52.037 -0.274 0.000 0.628 408 A CB -0.815 17.660 19.000 -0.876 0.000 0.814 408 A HN 0.592 nan 8.150 nan 0.000 0.444 409 W N 0.846 122.141 121.300 -0.009 0.000 2.407 409 W HA -0.060 4.543 4.660 -0.095 0.000 0.305 409 W C 2.288 178.750 176.519 -0.096 0.000 1.196 409 W CA 1.293 58.665 57.345 0.045 0.000 1.311 409 W CB -0.712 28.767 29.460 0.032 0.000 1.135 409 W HN 0.352 nan 8.180 nan 0.000 0.514 410 R N 0.382 120.777 120.500 -0.175 0.000 2.139 410 R HA -0.196 4.085 4.340 -0.098 0.000 0.243 410 R C 1.389 177.484 176.300 -0.341 0.000 1.145 410 R CA 1.871 57.609 56.100 -0.603 0.000 0.976 410 R CB -0.474 29.045 30.300 -1.302 0.000 0.866 410 R HN 0.091 nan 8.270 nan 0.000 0.449 411 N N 0.037 118.618 118.700 -0.199 0.000 2.336 411 N HA 0.041 4.722 4.740 -0.098 0.000 0.189 411 N C -0.508 174.955 175.510 -0.079 0.000 1.113 411 N CA 0.539 53.505 53.050 -0.141 0.000 0.858 411 N CB 0.720 39.139 38.487 -0.113 0.000 0.970 411 N HN 0.147 nan 8.380 nan 0.000 0.471 412 A N 1.110 123.935 122.820 0.008 0.000 2.545 412 A HA 0.166 4.427 4.320 -0.098 0.000 0.297 412 A C 1.453 179.022 177.584 -0.025 0.000 1.340 412 A CA -0.192 51.855 52.037 0.018 0.000 1.016 412 A CB -0.215 18.852 19.000 0.111 0.000 1.122 412 A HN 0.274 nan 8.150 nan 0.000 0.537 413 S N 2.732 118.376 115.700 -0.093 0.000 2.442 413 S HA -0.174 4.237 4.470 -0.098 0.000 0.236 413 S C 1.464 176.018 174.600 -0.076 0.000 1.007 413 S CA 1.251 59.397 58.200 -0.090 0.000 0.965 413 S CB -0.214 62.898 63.200 -0.146 0.000 0.773 413 S HN 0.757 nan 8.310 nan 0.000 0.504 414 R N -0.447 119.977 120.500 -0.126 0.000 2.317 414 R HA 0.275 4.556 4.340 -0.098 0.000 0.208 414 R C 0.153 176.458 176.300 0.007 0.000 0.914 414 R CA 0.010 56.056 56.100 -0.089 0.000 1.060 414 R CB -0.064 30.008 30.300 -0.380 0.000 1.015 414 R HN 0.433 nan 8.270 nan 0.000 0.498 415 C N 0.533 119.826 119.300 -0.012 0.000 2.265 415 C HA 0.222 4.623 4.460 -0.098 0.000 0.332 415 C C 1.917 176.865 174.990 -0.069 0.000 1.248 415 C CA -0.678 58.356 59.018 0.025 0.000 1.727 415 C CB 0.593 28.415 27.740 0.136 0.000 2.348 415 C HN 0.277 nan 8.230 nan 0.000 0.519 416 V N 5.929 125.755 119.914 -0.148 0.000 3.306 416 V HA 0.185 4.246 4.120 -0.098 0.000 0.264 416 V C 1.803 177.927 176.094 0.050 0.000 1.149 416 V CA 2.183 64.304 62.300 -0.298 0.000 1.143 416 V CB -0.144 31.529 31.823 -0.249 0.000 0.767 416 V HN 1.074 nan 8.190 nan 0.000 0.476 417 G N -0.695 108.158 108.800 0.088 0.000 3.448 417 G HA2 0.055 3.956 3.960 -0.098 0.000 0.261 417 G HA3 0.055 3.956 3.960 -0.098 0.000 0.261 417 G C 1.200 176.131 174.900 0.051 0.000 1.173 417 G CA -0.353 44.807 45.100 0.100 0.000 0.835 417 G HN 0.430 nan 8.290 nan 0.000 0.534 418 R N -0.175 120.305 120.500 -0.033 0.000 2.328 418 R HA 0.113 4.394 4.340 -0.098 0.000 0.207 418 R C 1.995 177.775 176.300 -0.866 0.000 1.056 418 R CA 0.153 55.954 56.100 -0.498 0.000 1.016 418 R CB -0.145 29.960 30.300 -0.324 0.000 0.872 418 R HN 0.466 nan 8.270 nan 0.000 0.471 419 I N 0.925 121.111 120.570 -0.640 0.000 2.700 419 I HA -0.243 3.868 4.170 -0.098 0.000 0.261 419 I C 1.218 177.147 176.117 -0.312 0.000 1.219 419 I CA 1.251 62.281 61.300 -0.449 0.000 1.463 419 I CB 0.173 38.121 38.000 -0.087 0.000 1.092 419 I HN 0.198 nan 8.210 nan 0.000 0.452 420 Q N 0.515 120.088 119.800 -0.379 0.000 2.403 420 Q HA -0.105 4.176 4.340 -0.098 0.000 0.203 420 Q C 1.657 177.158 176.000 -0.832 0.000 0.932 420 Q CA 0.477 56.057 55.803 -0.372 0.000 0.945 420 Q CB -0.273 28.422 28.738 -0.071 0.000 1.045 420 Q HN 0.790 nan 8.270 nan 0.000 0.511 421 W N 1.589 122.072 121.300 -1.362 0.000 2.290 421 W HA -0.264 4.336 4.660 -0.100 0.000 0.311 421 W C 1.352 177.503 176.519 -0.613 0.000 1.238 421 W CA 1.720 58.137 57.345 -1.546 0.000 1.255 421 W CB -1.327 27.420 29.460 -1.188 0.000 1.145 421 W HN 0.187 nan 8.180 nan 0.000 0.506 422 S N 0.693 115.431 115.700 -1.603 0.000 2.561 422 S HA -0.010 4.401 4.470 -0.098 0.000 0.225 422 S C 1.380 175.661 174.600 -0.533 0.000 0.977 422 S CA 0.765 58.175 58.200 -1.315 0.000 0.926 422 S CB -0.431 61.852 63.200 -1.529 0.000 0.769 422 S HN 0.395 nan 8.310 nan 0.000 0.533 423 K N 0.646 120.845 120.400 -0.335 0.000 2.410 423 K HA 0.316 4.577 4.320 -0.098 0.000 0.200 423 K C -0.190 176.437 176.600 0.044 0.000 1.023 423 K CA -0.381 55.842 56.287 -0.107 0.000 1.149 423 K CB 0.046 32.516 32.500 -0.050 0.000 0.859 423 K HN 0.298 nan 8.250 nan 0.000 0.514 424 L N 2.177 123.475 121.223 0.124 0.000 2.513 424 L HA -0.023 4.258 4.340 -0.098 0.000 0.272 424 L C -0.055 176.806 176.870 -0.016 0.000 1.187 424 L CA 0.368 55.307 54.840 0.165 0.000 0.895 424 L CB 0.438 42.668 42.059 0.285 0.000 1.147 424 L HN 0.037 nan 8.230 nan 0.000 0.483 425 Q N 3.945 123.686 119.800 -0.098 0.000 2.294 425 Q HA 0.422 4.702 4.340 -0.098 0.000 0.257 425 Q C -1.421 174.259 176.000 -0.532 0.000 0.955 425 Q CA -0.257 55.346 55.803 -0.333 0.000 0.936 425 Q CB 1.090 29.584 28.738 -0.406 0.000 1.188 425 Q HN 0.523 nan 8.270 nan 0.000 0.420 426 V N 5.964 125.582 119.914 -0.492 0.000 2.370 426 V HA 0.409 4.470 4.120 -0.098 0.000 0.279 426 V C -0.674 175.108 176.094 -0.521 0.000 1.029 426 V CA -0.547 61.504 62.300 -0.415 0.000 0.870 426 V CB 0.365 32.060 31.823 -0.212 0.000 0.984 426 V HN 0.639 nan 8.190 nan 0.000 0.451 427 F N 2.692 122.528 119.950 -0.189 0.000 2.385 427 F HA 0.369 4.841 4.527 -0.091 0.000 0.360 427 F C 0.471 176.117 175.800 -0.257 0.000 1.122 427 F CA -1.200 56.683 58.000 -0.195 0.000 1.090 427 F CB 1.042 39.938 39.000 -0.172 0.000 1.150 427 F HN 0.446 nan 8.300 nan 0.000 0.472 428 D N 3.248 123.621 120.400 -0.044 0.000 2.352 428 D HA 0.344 4.925 4.640 -0.098 0.000 0.245 428 D C 0.218 176.357 176.300 -0.268 0.000 1.224 428 D CA 0.084 53.987 54.000 -0.161 0.000 0.879 428 D CB 1.067 41.812 40.800 -0.091 0.000 1.057 428 D HN 0.598 nan 8.370 nan 0.000 0.491 429 A N 4.646 127.136 122.820 -0.550 0.000 2.610 429 A HA 0.157 4.418 4.320 -0.098 0.000 0.286 429 A C 1.640 178.956 177.584 -0.445 0.000 1.306 429 A CA -0.393 51.096 52.037 -0.914 0.000 0.942 429 A CB -0.040 17.919 19.000 -1.735 0.000 1.112 429 A HN 0.557 nan 8.150 nan 0.000 0.527 430 R N 0.503 120.858 120.500 -0.241 0.000 2.285 430 R HA -0.091 4.190 4.340 -0.098 0.000 0.213 430 R C 0.714 176.973 176.300 -0.067 0.000 1.068 430 R CA 1.236 57.261 56.100 -0.126 0.000 1.004 430 R CB 0.043 30.315 30.300 -0.047 0.000 0.873 430 R HN 0.681 nan 8.270 nan 0.000 0.467 431 D N -0.802 119.586 120.400 -0.020 0.000 2.339 431 D HA -0.055 4.526 4.640 -0.098 0.000 0.217 431 D C 0.292 176.665 176.300 0.123 0.000 1.050 431 D CA -0.272 53.765 54.000 0.062 0.000 0.856 431 D CB -0.472 40.386 40.800 0.096 0.000 0.922 431 D HN -0.020 nan 8.370 nan 0.000 0.518 432 C N 1.335 120.701 119.300 0.110 0.000 2.644 432 C HA 0.444 4.845 4.460 -0.098 0.000 0.417 432 C C 1.876 177.005 174.990 0.232 0.000 1.304 432 C CA 0.790 59.950 59.018 0.236 0.000 2.035 432 C CB -0.008 27.910 27.740 0.297 0.000 2.673 432 C HN 0.575 nan 8.230 nan 0.000 0.602 433 T N 0.421 115.162 114.554 0.311 0.000 2.966 433 T HA 0.246 4.537 4.350 -0.098 0.000 0.254 433 T C 0.410 175.306 174.700 0.327 0.000 0.961 433 T CA 0.634 62.948 62.100 0.357 0.000 0.915 433 T CB -0.136 68.868 68.868 0.226 0.000 1.186 433 T HN 0.842 nan 8.240 nan 0.000 0.505 434 T N -1.475 113.243 114.554 0.273 0.000 2.907 434 T HA 0.823 5.114 4.350 -0.098 0.000 0.290 434 T C 1.435 176.238 174.700 0.172 0.000 1.066 434 T CA -0.250 61.965 62.100 0.192 0.000 1.012 434 T CB 1.492 70.473 68.868 0.188 0.000 1.184 434 T HN 0.101 nan 8.240 nan 0.000 0.522 435 A N -0.255 122.644 122.820 0.131 0.000 1.969 435 A HA 0.001 4.262 4.320 -0.098 0.000 0.218 435 A C 1.996 179.542 177.584 -0.063 0.000 1.169 435 A CA 1.524 53.606 52.037 0.075 0.000 0.635 435 A CB -1.369 17.740 19.000 0.181 0.000 0.810 435 A HN 0.998 nan 8.150 nan 0.000 0.445 436 H N -0.791 118.335 119.070 0.092 0.000 2.389 436 H HA 0.021 5.178 4.556 1.001 0.000 0.299 436 H C 2.342 177.659 175.328 -0.020 0.000 1.081 436 H CA 1.438 57.477 56.048 -0.014 0.000 1.345 436 H CB -0.140 29.729 29.762 0.179 0.000 1.393 436 H HN 0.481 nan 8.280 nan 0.000 0.520 437 G N -0.068 108.840 108.800 0.180 0.000 2.422 437 G HA2 -0.247 3.654 3.960 -0.098 0.000 0.218 437 G HA3 -0.247 3.654 3.960 -0.098 0.000 0.218 437 G C 1.591 176.634 174.900 0.238 0.000 1.146 437 G CA 0.843 46.057 45.100 0.190 0.000 0.769 437 G HN 0.291 nan 8.290 nan 0.000 0.547 438 M N -0.522 119.156 119.600 0.131 0.000 2.117 438 M HA 0.052 4.473 4.480 -0.098 0.000 0.262 438 M C 2.312 178.644 176.300 0.054 0.000 1.065 438 M CA 1.224 56.549 55.300 0.041 0.000 1.114 438 M CB -0.411 31.997 32.600 -0.320 0.000 1.361 438 M HN 0.300 nan 8.290 nan 0.000 0.408 439 F N 1.397 121.127 119.950 -0.368 0.000 2.126 439 F HA -0.302 4.275 4.527 0.084 0.000 0.299 439 F C 2.149 177.845 175.800 -0.173 0.000 1.096 439 F CA 1.947 59.677 58.000 -0.449 0.000 1.255 439 F CB -0.231 38.136 39.000 -1.055 0.000 0.997 439 F HN 0.182 nan 8.300 nan 0.000 0.479 440 N N -0.402 118.144 118.700 -0.256 0.000 2.120 440 N HA -0.256 4.425 4.740 -0.098 0.000 0.188 440 N C 1.784 177.132 175.510 -0.269 0.000 1.024 440 N CA 1.976 54.833 53.050 -0.322 0.000 0.852 440 N CB -0.747 37.623 38.487 -0.194 0.000 1.003 440 N HN 0.489 nan 8.380 nan 0.000 0.424 441 Y N 0.306 120.555 120.300 -0.086 0.000 2.224 441 Y HA -0.046 4.441 4.550 -0.104 0.000 0.289 441 Y C 2.155 178.004 175.900 -0.084 0.000 1.146 441 Y CA 1.067 59.132 58.100 -0.058 0.000 1.182 441 Y CB -0.040 38.489 38.460 0.115 0.000 0.983 441 Y HN 0.122 nan 8.280 nan 0.000 0.524 442 I N -1.639 118.995 120.570 0.108 0.000 2.252 442 I HA -0.334 3.777 4.170 -0.098 0.000 0.245 442 I C 2.266 178.319 176.117 -0.106 0.000 1.102 442 I CA 0.757 62.066 61.300 0.014 0.000 1.385 442 I CB -0.469 37.539 38.000 0.013 0.000 1.064 442 I HN 0.310 nan 8.210 nan 0.000 0.414 443 C N 0.879 119.999 119.300 -0.300 0.000 2.413 443 C HA -0.150 4.251 4.460 -0.098 0.000 0.276 443 C C 2.610 177.505 174.990 -0.158 0.000 1.248 443 C CA 0.927 59.766 59.018 -0.299 0.000 1.742 443 C CB -1.410 26.030 27.740 -0.499 0.000 2.017 443 C HN 0.552 nan 8.230 nan 0.000 0.481 444 N N -0.204 118.387 118.700 -0.181 0.000 2.188 444 N HA -0.129 4.552 4.740 -0.098 0.000 0.184 444 N C 1.435 176.866 175.510 -0.132 0.000 1.018 444 N CA 1.384 54.323 53.050 -0.185 0.000 0.858 444 N CB -0.780 37.526 38.487 -0.303 0.000 0.989 444 N HN 0.766 nan 8.380 nan 0.000 0.426 445 H N 0.276 119.225 119.070 -0.202 0.000 2.293 445 H HA -0.001 4.496 4.556 -0.098 0.000 0.300 445 H C 1.835 177.213 175.328 0.084 0.000 1.082 445 H CA 1.571 57.589 56.048 -0.051 0.000 1.308 445 H CB 0.079 29.851 29.762 0.018 0.000 1.375 445 H HN -0.106 nan 8.280 nan 0.000 0.495 446 V N 1.044 121.120 119.914 0.269 0.000 2.332 446 V HA -0.275 3.786 4.120 -0.098 0.000 0.248 446 V C 2.486 178.660 176.094 0.134 0.000 1.055 446 V CA 2.305 64.716 62.300 0.186 0.000 1.038 446 V CB -0.550 31.306 31.823 0.056 0.000 0.651 446 V HN 0.427 nan 8.190 nan 0.000 0.450 447 K N -1.067 119.382 120.400 0.082 0.000 2.057 447 K HA -0.221 4.040 4.320 -0.098 0.000 0.206 447 K C 2.255 178.904 176.600 0.082 0.000 1.050 447 K CA 1.762 58.083 56.287 0.057 0.000 0.935 447 K CB -0.300 32.212 32.500 0.020 0.000 0.715 447 K HN 0.535 nan 8.250 nan 0.000 0.439 448 Y N 0.695 121.007 120.300 0.020 0.000 2.163 448 Y HA -0.173 4.316 4.550 -0.100 0.000 0.288 448 Y C 1.986 177.939 175.900 0.088 0.000 1.136 448 Y CA 1.753 59.890 58.100 0.062 0.000 1.147 448 Y CB -0.422 38.108 38.460 0.115 0.000 0.987 448 Y HN 0.133 nan 8.280 nan 0.000 0.509 449 A N -0.774 122.145 122.820 0.165 0.000 1.898 449 A HA -0.151 4.110 4.320 -0.098 0.000 0.216 449 A C 2.201 179.814 177.584 0.049 0.000 1.181 449 A CA 2.180 54.281 52.037 0.106 0.000 0.620 449 A CB -1.291 17.851 19.000 0.236 0.000 0.819 449 A HN 0.514 nan 8.150 nan 0.000 0.442 450 T N -0.169 114.425 114.554 0.066 0.000 2.777 450 T HA -0.113 4.177 4.350 -0.098 0.000 0.266 450 T C 1.096 175.791 174.700 -0.009 0.000 1.040 450 T CA 1.262 63.395 62.100 0.054 0.000 1.141 450 T CB -0.424 68.480 68.868 0.060 0.000 0.868 450 T HN 0.632 nan 8.240 nan 0.000 0.444 451 N N 1.201 119.866 118.700 -0.058 0.000 2.707 451 N HA -0.233 4.448 4.740 -0.098 0.000 0.253 451 N C -0.202 175.273 175.510 -0.057 0.000 0.998 451 N CA 0.773 53.766 53.050 -0.096 0.000 0.751 451 N CB -1.463 36.922 38.487 -0.170 0.000 0.920 451 N HN 0.594 nan 8.380 nan 0.000 0.539 452 K N -2.787 117.593 120.400 -0.032 0.000 3.130 452 K HA -0.235 4.026 4.320 -0.098 0.000 0.282 452 K C 1.035 177.614 176.600 -0.033 0.000 1.145 452 K CA 1.048 57.318 56.287 -0.029 0.000 0.831 452 K CB -1.699 30.781 32.500 -0.033 0.000 1.226 452 K HN 0.907 nan 8.250 nan 0.000 0.478 453 G N 0.530 109.315 108.800 -0.025 0.000 2.278 453 G HA2 -0.295 3.606 3.960 -0.098 0.000 0.210 453 G HA3 -0.295 3.606 3.960 -0.098 0.000 0.210 453 G C -0.142 174.736 174.900 -0.037 0.000 1.000 453 G CA 0.069 45.153 45.100 -0.026 0.000 0.635 453 G HN 0.417 nan 8.290 nan 0.000 0.495 454 N N 1.684 120.348 118.700 -0.059 0.000 3.083 454 N HA 0.452 5.133 4.740 -0.098 0.000 0.260 454 N C 0.722 176.183 175.510 -0.082 0.000 1.163 454 N CA -0.524 52.471 53.050 -0.093 0.000 1.060 454 N CB -0.163 38.268 38.487 -0.095 0.000 1.345 454 N HN 0.331 nan 8.380 nan 0.000 0.515 455 L N 1.923 123.121 121.223 -0.040 0.000 2.514 455 L HA 0.118 4.399 4.340 -0.098 0.000 0.280 455 L C 0.540 177.485 176.870 0.125 0.000 1.223 455 L CA 0.427 55.310 54.840 0.072 0.000 0.864 455 L CB 0.141 42.341 42.059 0.235 0.000 1.118 455 L HN 0.374 nan 8.230 nan 0.000 0.494 456 R N 1.461 122.048 120.500 0.146 0.000 2.621 456 R HA 0.380 4.661 4.340 -0.098 0.000 0.292 456 R C -0.747 175.701 176.300 0.246 0.000 0.969 456 R CA -0.682 55.531 56.100 0.189 0.000 0.887 456 R CB 2.087 32.361 30.300 -0.042 0.000 1.180 456 R HN 0.566 nan 8.270 nan 0.000 0.450 457 S N 1.299 117.160 115.700 0.269 0.000 2.562 457 S HA 0.516 4.927 4.470 -0.098 0.000 0.281 457 S C -0.246 174.393 174.600 0.064 0.000 1.333 457 S CA -0.254 58.001 58.200 0.092 0.000 1.052 457 S CB 1.263 64.475 63.200 0.019 0.000 0.884 457 S HN 0.707 nan 8.310 nan 0.000 0.506 458 A N 2.323 125.135 122.820 -0.014 0.000 2.610 458 A HA 0.833 5.094 4.320 -0.098 0.000 0.291 458 A C -1.375 176.214 177.584 0.008 0.000 1.086 458 A CA -0.666 51.304 52.037 -0.110 0.000 0.677 458 A CB 1.159 20.030 19.000 -0.214 0.000 1.278 458 A HN 0.803 nan 8.150 nan 0.000 0.414 459 I N 0.249 120.822 120.570 0.005 0.000 2.692 459 I HA 0.621 4.732 4.170 -0.098 0.000 0.293 459 I C -1.226 174.994 176.117 0.171 0.000 1.200 459 I CA -0.070 61.354 61.300 0.207 0.000 1.036 459 I CB 2.403 40.474 38.000 0.118 0.000 1.258 459 I HN 0.602 nan 8.210 nan 0.000 0.421 460 T N 7.883 122.568 114.554 0.218 0.000 2.786 460 T HA 0.570 4.861 4.350 -0.098 0.000 0.283 460 T C -0.383 174.119 174.700 -0.330 0.000 0.992 460 T CA -0.233 61.848 62.100 -0.033 0.000 0.954 460 T CB 0.868 69.720 68.868 -0.027 0.000 0.934 460 T HN 0.296 nan 8.240 nan 0.000 0.440 461 I N 4.158 124.459 120.570 -0.449 0.000 2.328 461 I HA 0.405 4.516 4.170 -0.098 0.000 0.287 461 I C -0.407 175.385 176.117 -0.542 0.000 1.012 461 I CA -0.674 60.367 61.300 -0.431 0.000 1.195 461 I CB 0.625 38.355 38.000 -0.449 0.000 1.350 461 I HN 0.449 nan 8.210 nan 0.000 0.464 462 F N 6.608 126.469 119.950 -0.148 0.000 2.362 462 F HA 0.428 4.901 4.527 -0.090 0.000 0.311 462 F C -1.838 173.836 175.800 -0.211 0.000 1.161 462 F CA -2.313 55.520 58.000 -0.277 0.000 1.085 462 F CB -0.220 38.630 39.000 -0.251 0.000 1.311 462 F HN 0.227 nan 8.300 nan 0.000 0.524 463 P HA -0.030 nan 4.420 nan 0.000 0.263 463 P C -1.017 176.263 177.300 -0.033 0.000 1.175 463 P CA -0.015 62.943 63.100 -0.237 0.000 0.761 463 P CB 0.172 31.539 31.700 -0.555 0.000 0.794 464 Q N 3.127 122.857 119.800 -0.117 0.000 2.417 464 Q HA 0.158 4.439 4.340 -0.098 0.000 0.241 464 Q C 0.131 176.014 176.000 -0.194 0.000 1.008 464 Q CA -0.663 54.864 55.803 -0.460 0.000 0.901 464 Q CB 0.790 28.950 28.738 -0.964 0.000 1.259 464 Q HN 0.318 nan 8.270 nan 0.000 0.489 465 R N 0.695 121.076 120.500 -0.199 0.000 2.570 465 R HA 0.001 4.282 4.340 -0.098 0.000 0.277 465 R C 0.242 176.498 176.300 -0.073 0.000 1.039 465 R CA 1.015 57.076 56.100 -0.064 0.000 1.065 465 R CB 0.539 30.800 30.300 -0.065 0.000 0.964 465 R HN 0.974 nan 8.270 nan 0.000 0.428 466 T N -0.500 114.051 114.554 -0.006 0.000 3.480 466 T HA 0.001 4.292 4.350 -0.098 0.000 0.229 466 T C 0.858 175.554 174.700 -0.007 0.000 0.944 466 T CA 0.362 62.447 62.100 -0.025 0.000 1.388 466 T CB -0.127 68.717 68.868 -0.040 0.000 1.180 466 T HN 0.734 nan 8.240 nan 0.000 0.414 467 D N 0.499 120.917 120.400 0.030 0.000 2.431 467 D HA 0.311 4.892 4.640 -0.098 0.000 0.213 467 D C 1.565 177.911 176.300 0.076 0.000 1.130 467 D CA 0.526 54.556 54.000 0.050 0.000 0.834 467 D CB -0.108 40.726 40.800 0.057 0.000 0.985 467 D HN 0.858 nan 8.370 nan 0.000 0.504 468 G N 1.143 109.993 108.800 0.083 0.000 2.225 468 G HA2 -0.346 3.555 3.960 -0.098 0.000 0.254 468 G HA3 -0.346 3.555 3.960 -0.098 0.000 0.254 468 G C 1.017 175.961 174.900 0.074 0.000 0.988 468 G CA 0.386 45.525 45.100 0.064 0.000 0.625 468 G HN 0.430 nan 8.290 nan 0.000 0.527 469 K N -0.223 120.257 120.400 0.134 0.000 2.358 469 K HA 0.250 4.511 4.320 -0.098 0.000 0.197 469 K C 0.323 176.821 176.600 -0.171 0.000 1.025 469 K CA 0.170 56.471 56.287 0.022 0.000 1.104 469 K CB 0.308 32.819 32.500 0.018 0.000 0.855 469 K HN 0.539 nan 8.250 nan 0.000 0.531 470 H N -0.086 118.984 119.070 0.000 0.000 2.676 470 H HA 0.190 4.686 4.556 -0.099 0.000 0.238 470 H C -1.199 174.119 175.328 -0.017 0.000 1.276 470 H CA -0.832 55.200 56.048 -0.026 0.000 0.983 470 H CB 0.214 29.979 29.762 0.004 0.000 2.000 470 H HN -0.036 nan 8.280 nan 0.000 0.584 471 D N 0.418 120.855 120.400 0.062 0.000 2.350 471 D HA 0.089 4.670 4.640 -0.098 0.000 0.249 471 D C -0.034 176.288 176.300 0.037 0.000 1.119 471 D CA 0.098 54.157 54.000 0.098 0.000 0.886 471 D CB 0.637 41.477 40.800 0.067 0.000 1.195 471 D HN 0.109 nan 8.370 nan 0.000 0.437 472 F N 2.346 122.320 119.950 0.041 0.000 2.404 472 F HA 0.392 4.855 4.527 -0.107 0.000 0.345 472 F C 0.980 176.796 175.800 0.026 0.000 1.110 472 F CA -0.180 57.827 58.000 0.011 0.000 1.130 472 F CB 0.811 39.821 39.000 0.016 0.000 1.129 472 F HN -0.136 nan 8.300 nan 0.000 0.500 473 R N 1.929 122.519 120.500 0.151 0.000 2.626 473 R HA 0.497 4.778 4.340 -0.098 0.000 0.274 473 R C -1.759 174.658 176.300 0.194 0.000 1.031 473 R CA -0.934 55.261 56.100 0.159 0.000 0.898 473 R CB 2.023 32.402 30.300 0.132 0.000 1.222 473 R HN 0.352 nan 8.270 nan 0.000 0.455 474 V N 3.160 123.174 119.914 0.167 0.000 2.333 474 V HA 0.148 4.209 4.120 -0.098 0.000 0.274 474 V C 0.445 176.695 176.094 0.259 0.000 1.028 474 V CA -0.456 61.946 62.300 0.170 0.000 0.851 474 V CB 1.140 33.012 31.823 0.081 0.000 1.000 474 V HN 0.733 nan 8.190 nan 0.000 0.456 475 W N 2.523 123.860 121.300 0.063 0.000 2.374 475 W HA -0.045 4.571 4.660 -0.073 0.000 0.288 475 W C 1.148 177.694 176.519 0.045 0.000 1.218 475 W CA 0.019 57.477 57.345 0.189 0.000 1.245 475 W CB -0.675 29.048 29.460 0.438 0.000 1.126 475 W HN 0.540 nan 8.180 nan 0.000 0.545 476 N N -0.025 118.697 118.700 0.037 0.000 2.416 476 N HA -0.014 4.667 4.740 -0.098 0.000 0.246 476 N C 1.349 176.661 175.510 -0.330 0.000 1.260 476 N CA 0.987 53.719 53.050 -0.530 0.000 0.897 476 N CB 0.474 38.780 38.487 -0.301 0.000 1.110 476 N HN -0.080 nan 8.380 nan 0.000 0.439 477 S N 0.095 115.570 115.700 -0.375 0.000 2.425 477 S HA 0.022 4.433 4.470 -0.098 0.000 0.225 477 S C 0.265 174.749 174.600 -0.194 0.000 1.024 477 S CA 0.494 58.569 58.200 -0.210 0.000 0.951 477 S CB 0.110 63.229 63.200 -0.135 0.000 0.796 477 S HN 0.648 nan 8.310 nan 0.000 0.498 478 Q N -0.555 119.115 119.800 -0.217 0.000 2.379 478 Q HA 0.501 4.781 4.340 -0.098 0.000 0.278 478 Q C 0.180 176.035 176.000 -0.242 0.000 1.068 478 Q CA -0.502 55.171 55.803 -0.217 0.000 0.816 478 Q CB 2.090 30.739 28.738 -0.148 0.000 1.387 478 Q HN 0.105 nan 8.270 nan 0.000 0.413 479 L N 0.842 121.922 121.223 -0.239 0.000 2.043 479 L HA -0.084 4.197 4.340 -0.098 0.000 0.212 479 L C 0.534 177.256 176.870 -0.246 0.000 1.075 479 L CA 1.489 56.206 54.840 -0.206 0.000 0.752 479 L CB -0.141 41.797 42.059 -0.202 0.000 0.891 479 L HN 0.511 nan 8.230 nan 0.000 0.432 480 I N -0.314 120.028 120.570 -0.379 0.000 2.418 480 I HA 0.357 4.468 4.170 -0.098 0.000 0.287 480 I C -0.300 175.245 176.117 -0.953 0.000 1.008 480 I CA -0.328 60.603 61.300 -0.615 0.000 1.104 480 I CB 1.516 39.097 38.000 -0.698 0.000 1.264 480 I HN 0.070 nan 8.210 nan 0.000 0.438 481 R N 4.304 124.376 120.500 -0.712 0.000 2.734 481 R HA 0.500 4.781 4.340 -0.098 0.000 0.271 481 R C -1.696 174.380 176.300 -0.373 0.000 1.021 481 R CA -1.063 54.704 56.100 -0.554 0.000 0.893 481 R CB 2.370 32.552 30.300 -0.197 0.000 1.244 481 R HN 0.389 nan 8.270 nan 0.000 0.464 482 Y N 0.200 120.530 120.300 0.050 0.000 2.334 482 Y HA 0.488 4.979 4.550 -0.098 0.000 0.328 482 Y C 0.802 176.762 175.900 0.100 0.000 1.130 482 Y CA -0.846 57.333 58.100 0.131 0.000 1.163 482 Y CB 1.687 40.308 38.460 0.269 0.000 1.207 482 Y HN 0.640 nan 8.280 nan 0.000 0.471 483 A N 1.686 124.657 122.820 0.251 0.000 2.346 483 A HA 0.608 4.869 4.320 -0.098 0.000 0.252 483 A C 0.359 177.833 177.584 -0.183 0.000 1.089 483 A CA 0.245 52.277 52.037 -0.009 0.000 0.797 483 A CB -0.119 18.878 19.000 -0.005 0.000 1.047 483 A HN 0.883 nan 8.150 nan 0.000 0.494 484 G N -0.429 108.136 108.800 -0.391 0.000 2.643 484 G HA2 0.588 4.489 3.960 -0.098 0.000 0.305 484 G HA3 0.588 4.489 3.960 -0.098 0.000 0.305 484 G C -1.423 173.206 174.900 -0.451 0.000 1.387 484 G CA -0.288 44.626 45.100 -0.311 0.000 0.982 484 G HN 0.538 nan 8.290 nan 0.000 0.501 485 Y N 0.740 121.059 120.300 0.031 0.000 2.391 485 Y HA 0.464 4.953 4.550 -0.101 0.000 0.341 485 Y C 0.451 176.349 175.900 -0.004 0.000 0.965 485 Y CA -1.085 57.027 58.100 0.019 0.000 1.067 485 Y CB 2.363 40.832 38.460 0.016 0.000 1.199 485 Y HN 0.267 nan 8.280 nan 0.000 0.450 486 K N 3.631 124.117 120.400 0.143 0.000 2.312 486 K HA 0.261 4.522 4.320 -0.098 0.000 0.287 486 K C -0.484 176.156 176.600 0.067 0.000 1.062 486 K CA -0.396 55.936 56.287 0.075 0.000 0.934 486 K CB 0.799 33.327 32.500 0.046 0.000 1.027 486 K HN 0.683 nan 8.250 nan 0.000 0.478 487 Q N 2.569 122.394 119.800 0.041 0.000 2.193 487 Q HA 0.146 4.427 4.340 -0.098 0.000 0.246 487 Q C -1.723 174.281 176.000 0.006 0.000 0.959 487 Q CA -2.071 53.742 55.803 0.017 0.000 0.904 487 Q CB 0.725 29.467 28.738 0.007 0.000 1.238 487 Q HN 0.290 nan 8.270 nan 0.000 0.469 488 P HA -0.200 nan 4.420 nan 0.000 0.216 488 P C 0.654 177.951 177.300 -0.004 0.000 1.150 488 P CA 1.264 64.361 63.100 -0.006 0.000 0.837 488 P CB 0.165 31.857 31.700 -0.013 0.000 0.786 489 D N -1.125 119.272 120.400 -0.005 0.000 2.357 489 D HA -0.136 4.445 4.640 -0.098 0.000 0.216 489 D C 1.593 177.892 176.300 -0.001 0.000 0.973 489 D CA 1.715 55.712 54.000 -0.004 0.000 0.912 489 D CB -0.802 39.995 40.800 -0.006 0.000 0.900 489 D HN 0.216 nan 8.370 nan 0.000 0.501 490 G N -0.720 108.081 108.800 0.002 0.000 2.225 490 G HA2 -0.300 3.601 3.960 -0.098 0.000 0.254 490 G HA3 -0.300 3.601 3.960 -0.098 0.000 0.254 490 G C 0.531 175.435 174.900 0.006 0.000 0.988 490 G CA 0.874 45.977 45.100 0.005 0.000 0.625 490 G HN 0.742 nan 8.290 nan 0.000 0.527 491 S N -0.485 115.218 115.700 0.004 0.000 2.641 491 S HA 0.703 5.114 4.470 -0.098 0.000 0.261 491 S C 0.048 174.651 174.600 0.005 0.000 1.257 491 S CA 0.624 58.825 58.200 0.001 0.000 0.983 491 S CB 1.772 64.971 63.200 -0.003 0.000 0.990 491 S HN 0.632 nan 8.310 nan 0.000 0.572 492 T N 1.256 115.807 114.554 -0.006 0.000 2.824 492 T HA 0.532 4.823 4.350 -0.098 0.000 0.282 492 T C -0.992 173.695 174.700 -0.022 0.000 0.993 492 T CA -0.499 61.599 62.100 -0.005 0.000 0.967 492 T CB 1.117 69.971 68.868 -0.024 0.000 0.960 492 T HN 0.578 nan 8.240 nan 0.000 0.441 493 L N 3.583 124.825 121.223 0.031 0.000 2.282 493 L HA 0.756 5.037 4.340 -0.098 0.000 0.288 493 L C 0.627 177.512 176.870 0.026 0.000 1.033 493 L CA 1.069 55.932 54.840 0.038 0.000 0.807 493 L CB 0.111 42.239 42.059 0.116 0.000 1.209 493 L HN 0.968 nan 8.230 nan 0.000 0.423 494 G N 3.824 112.540 108.800 -0.140 0.000 2.484 494 G HA2 -0.214 3.687 3.960 -0.098 0.000 0.225 494 G HA3 -0.214 3.687 3.960 -0.098 0.000 0.225 494 G C -0.827 173.801 174.900 -0.453 0.000 1.250 494 G CA -0.059 44.911 45.100 -0.215 0.000 0.926 494 G HN 0.798 nan 8.290 nan 0.000 0.581 495 D N 1.580 121.886 120.400 -0.157 0.000 2.380 495 D HA 0.516 5.097 4.640 -0.098 0.000 0.230 495 D C -0.972 175.317 176.300 -0.019 0.000 1.154 495 D CA -1.815 52.158 54.000 -0.045 0.000 0.859 495 D CB 1.365 42.409 40.800 0.406 0.000 1.045 495 D HN -0.018 nan 8.370 nan 0.000 0.495 496 P HA -0.124 nan 4.420 nan 0.000 0.217 496 P C 0.949 178.276 177.300 0.046 0.000 1.148 496 P CA 1.035 64.128 63.100 -0.011 0.000 0.828 496 P CB 0.264 31.955 31.700 -0.014 0.000 0.783 497 A N -0.552 122.325 122.820 0.095 0.000 2.070 497 A HA -0.150 4.111 4.320 -0.098 0.000 0.220 497 A C 1.645 179.300 177.584 0.118 0.000 1.159 497 A CA 1.460 53.569 52.037 0.120 0.000 0.656 497 A CB -0.876 18.224 19.000 0.167 0.000 0.800 497 A HN 0.181 nan 8.150 nan 0.000 0.453 498 N N -0.492 118.272 118.700 0.107 0.000 2.234 498 N HA 0.140 4.821 4.740 -0.098 0.000 0.227 498 N C 1.079 176.618 175.510 0.048 0.000 1.151 498 N CA 0.213 53.326 53.050 0.106 0.000 0.865 498 N CB 0.715 39.278 38.487 0.126 0.000 1.066 498 N HN 0.207 nan 8.380 nan 0.000 0.515 499 V N 1.110 121.033 119.914 0.014 0.000 2.287 499 V HA -0.272 3.789 4.120 -0.098 0.000 0.248 499 V C 2.639 178.709 176.094 -0.040 0.000 1.053 499 V CA 1.851 64.134 62.300 -0.028 0.000 1.027 499 V CB -0.370 31.448 31.823 -0.009 0.000 0.646 499 V HN 0.369 nan 8.190 nan 0.000 0.447 500 Q N -0.800 118.981 119.800 -0.031 0.000 2.046 500 Q HA -0.240 4.041 4.340 -0.098 0.000 0.200 500 Q C 2.189 178.028 176.000 -0.267 0.000 0.975 500 Q CA 2.192 57.919 55.803 -0.127 0.000 0.836 500 Q CB -0.264 28.418 28.738 -0.093 0.000 0.896 500 Q HN 0.587 nan 8.270 nan 0.000 0.428 501 F N 1.086 120.806 119.950 -0.384 0.000 2.126 501 F HA -0.197 4.267 4.527 -0.106 0.000 0.299 501 F C 2.122 177.788 175.800 -0.223 0.000 1.096 501 F CA 2.000 59.743 58.000 -0.428 0.000 1.255 501 F CB -0.626 38.256 39.000 -0.196 0.000 0.997 501 F HN 0.047 nan 8.300 nan 0.000 0.479 502 T N 0.258 114.727 114.554 -0.142 0.000 2.720 502 T HA -0.237 4.054 4.350 -0.098 0.000 0.268 502 T C 1.729 176.354 174.700 -0.125 0.000 1.037 502 T CA 1.957 63.961 62.100 -0.160 0.000 1.144 502 T CB -0.382 68.407 68.868 -0.131 0.000 0.864 502 T HN 0.426 nan 8.240 nan 0.000 0.444 503 E N 0.413 120.539 120.200 -0.123 0.000 2.150 503 E HA -0.026 4.265 4.350 -0.098 0.000 0.193 503 E C 2.158 178.678 176.600 -0.134 0.000 0.985 503 E CA 0.743 57.095 56.400 -0.079 0.000 0.814 503 E CB -0.244 29.411 29.700 -0.075 0.000 0.752 503 E HN 0.502 nan 8.360 nan 0.000 0.466 504 I N 0.621 121.037 120.570 -0.257 0.000 2.394 504 I HA -0.272 3.839 4.170 -0.098 0.000 0.251 504 I C 2.267 178.255 176.117 -0.215 0.000 1.136 504 I CA 0.519 61.683 61.300 -0.227 0.000 1.425 504 I CB -0.212 37.616 38.000 -0.286 0.000 1.079 504 I HN 0.246 nan 8.210 nan 0.000 0.425 505 C N 0.742 119.840 119.300 -0.337 0.000 2.446 505 C HA -0.089 4.312 4.460 -0.098 0.000 0.277 505 C C 2.713 177.717 174.990 0.024 0.000 1.275 505 C CA 0.425 59.299 59.018 -0.239 0.000 1.727 505 C CB -0.694 26.814 27.740 -0.386 0.000 2.010 505 C HN 0.418 nan 8.230 nan 0.000 0.486 506 I N 0.644 121.271 120.570 0.096 0.000 2.179 506 I HA -0.277 3.834 4.170 -0.098 0.000 0.242 506 I C 2.780 178.908 176.117 0.019 0.000 1.088 506 I CA 1.643 63.012 61.300 0.115 0.000 1.357 506 I CB -0.786 37.276 38.000 0.104 0.000 1.051 506 I HN 0.458 nan 8.210 nan 0.000 0.409 507 Q N 0.586 120.370 119.800 -0.028 0.000 2.234 507 Q HA -0.250 4.031 4.340 -0.098 0.000 0.206 507 Q C 1.923 177.884 176.000 -0.065 0.000 0.980 507 Q CA 1.336 57.100 55.803 -0.064 0.000 0.869 507 Q CB 0.154 28.834 28.738 -0.097 0.000 0.912 507 Q HN 0.490 nan 8.270 nan 0.000 0.436 508 Q N -1.845 117.930 119.800 -0.041 0.000 2.408 508 Q HA 0.125 4.406 4.340 -0.098 0.000 0.205 508 Q C 1.142 177.128 176.000 -0.024 0.000 0.919 508 Q CA 1.036 56.819 55.803 -0.033 0.000 0.932 508 Q CB 1.477 30.186 28.738 -0.047 0.000 1.058 508 Q HN 0.567 nan 8.270 nan 0.000 0.517 509 G N -0.595 108.210 108.800 0.007 0.000 2.624 509 G HA2 -0.196 3.705 3.960 -0.098 0.000 0.190 509 G HA3 -0.196 3.705 3.960 -0.098 0.000 0.190 509 G C -0.362 174.581 174.900 0.071 0.000 1.008 509 G CA -0.333 44.775 45.100 0.012 0.000 0.731 509 G HN 0.224 nan 8.290 nan 0.000 0.478 510 W N 3.505 124.752 121.300 -0.090 0.000 2.377 510 W HA 0.448 5.044 4.660 -0.107 0.000 0.341 510 W C 0.410 176.908 176.519 -0.034 0.000 1.240 510 W CA 0.413 57.719 57.345 -0.065 0.000 1.311 510 W CB 0.490 29.912 29.460 -0.063 0.000 1.175 510 W HN 0.071 nan 8.180 nan 0.000 0.571 511 K N 6.214 126.265 120.400 -0.582 0.000 2.290 511 K HA 0.472 4.733 4.320 -0.098 0.000 0.250 511 K C 0.090 176.011 176.600 -1.132 0.000 1.092 511 K CA -0.496 55.426 56.287 -0.609 0.000 1.006 511 K CB 0.159 32.450 32.500 -0.348 0.000 1.549 511 K HN 0.479 nan 8.250 nan 0.000 0.436 512 A N 3.301 125.411 122.820 -1.184 0.000 2.546 512 A HA 0.126 4.387 4.320 -0.098 0.000 0.243 512 A C -1.593 175.622 177.584 -0.616 0.000 1.063 512 A CA -0.835 50.454 52.037 -1.246 0.000 0.757 512 A CB 0.012 18.771 19.000 -0.401 0.000 0.991 512 A HN 0.456 nan 8.150 nan 0.000 0.503 513 P HA 0.052 nan 4.420 nan 0.000 0.241 513 P C 0.083 177.257 177.300 -0.210 0.000 1.191 513 P CA -0.112 62.866 63.100 -0.203 0.000 0.771 513 P CB 0.125 31.802 31.700 -0.038 0.000 0.929 514 R N -0.654 119.619 120.500 -0.377 0.000 3.251 514 R HA -0.127 4.154 4.340 -0.098 0.000 0.249 514 R C 0.545 176.706 176.300 -0.231 0.000 0.949 514 R CA 0.490 56.190 56.100 -0.666 0.000 0.645 514 R CB -2.008 27.927 30.300 -0.610 0.000 1.065 514 R HN 0.331 nan 8.270 nan 0.000 0.452 515 G N -0.946 107.875 108.800 0.035 0.000 2.735 515 G HA2 0.389 4.290 3.960 -0.098 0.000 0.301 515 G HA3 0.389 4.290 3.960 -0.098 0.000 0.301 515 G C 0.288 175.274 174.900 0.144 0.000 1.279 515 G CA -0.595 44.560 45.100 0.091 0.000 1.019 515 G HN 0.228 nan 8.290 nan 0.000 0.497 516 R N -1.354 119.171 120.500 0.041 0.000 2.153 516 R HA 0.152 4.433 4.340 -0.098 0.000 0.218 516 R C -0.077 175.933 176.300 -0.484 0.000 1.072 516 R CA 0.728 56.713 56.100 -0.192 0.000 0.990 516 R CB -0.070 30.073 30.300 -0.261 0.000 0.889 516 R HN 0.372 nan 8.270 nan 0.000 0.452 517 F N 1.229 121.185 119.950 0.011 0.000 2.564 517 F HA 0.267 4.734 4.527 -0.101 0.000 0.329 517 F C -1.074 174.750 175.800 0.041 0.000 1.458 517 F CA -1.114 56.687 58.000 -0.332 0.000 1.117 517 F CB 0.910 39.527 39.000 -0.639 0.000 1.383 517 F HN -0.230 nan 8.300 nan 0.000 0.571 518 D N 1.656 122.301 120.400 0.408 0.000 2.295 518 D HA 0.174 4.755 4.640 -0.098 0.000 0.248 518 D C 0.196 176.829 176.300 0.556 0.000 1.154 518 D CA 0.026 54.328 54.000 0.503 0.000 0.857 518 D CB 2.206 43.370 40.800 0.607 0.000 1.117 518 D HN -0.031 nan 8.370 nan 0.000 0.468 519 V N 3.862 124.050 119.914 0.457 0.000 2.485 519 V HA -0.017 4.044 4.120 -0.098 0.000 0.287 519 V C 1.022 177.174 176.094 0.097 0.000 1.022 519 V CA -0.234 62.206 62.300 0.233 0.000 1.067 519 V CB 0.041 31.951 31.823 0.145 0.000 0.967 519 V HN 0.349 nan 8.190 nan 0.000 0.479 520 L N 8.593 129.772 121.223 -0.073 0.000 2.473 520 L HA 0.297 4.578 4.340 -0.098 0.000 0.268 520 L C -1.636 175.047 176.870 -0.313 0.000 1.215 520 L CA -1.122 53.519 54.840 -0.332 0.000 0.823 520 L CB 0.514 42.485 42.059 -0.147 0.000 1.099 520 L HN 0.489 nan 8.230 nan 0.000 0.483 521 P HA 0.272 nan 4.420 nan 0.000 0.281 521 P C -1.172 176.073 177.300 -0.092 0.000 1.264 521 P CA -0.622 62.293 63.100 -0.308 0.000 0.824 521 P CB 1.121 32.502 31.700 -0.531 0.000 1.092 522 L N 1.029 122.269 121.223 0.027 0.000 2.326 522 L HA 0.381 4.662 4.340 -0.098 0.000 0.278 522 L C 0.600 177.546 176.870 0.126 0.000 1.092 522 L CA -0.605 54.313 54.840 0.129 0.000 0.810 522 L CB 0.496 42.669 42.059 0.190 0.000 1.153 522 L HN 0.240 nan 8.230 nan 0.000 0.439 523 L N 5.175 126.510 121.223 0.187 0.000 2.324 523 L HA 0.476 4.757 4.340 -0.098 0.000 0.274 523 L C -0.857 176.017 176.870 0.006 0.000 1.012 523 L CA -0.368 54.495 54.840 0.038 0.000 0.859 523 L CB 0.898 43.024 42.059 0.111 0.000 1.224 523 L HN 0.512 nan 8.230 nan 0.000 0.429 524 L N 4.188 125.398 121.223 -0.021 0.000 2.307 524 L HA 0.501 4.782 4.340 -0.098 0.000 0.284 524 L C -0.267 176.503 176.870 -0.167 0.000 1.023 524 L CA -0.410 54.409 54.840 -0.035 0.000 0.810 524 L CB 1.790 43.863 42.059 0.024 0.000 1.231 524 L HN 0.551 nan 8.230 nan 0.000 0.423 525 Q N 2.687 122.396 119.800 -0.152 0.000 2.331 525 Q HA 0.738 5.019 4.340 -0.098 0.000 0.267 525 Q C -1.447 174.389 176.000 -0.273 0.000 1.006 525 Q CA -0.609 55.060 55.803 -0.224 0.000 0.818 525 Q CB 2.169 30.836 28.738 -0.118 0.000 1.276 525 Q HN 0.786 nan 8.270 nan 0.000 0.450 526 A N 3.992 126.577 122.820 -0.392 0.000 2.355 526 A HA 0.389 4.650 4.320 -0.098 0.000 0.317 526 A C -0.001 177.079 177.584 -0.839 0.000 1.094 526 A CA -0.422 51.133 52.037 -0.804 0.000 0.764 526 A CB 0.839 19.625 19.000 -0.357 0.000 1.230 526 A HN 1.148 nan 8.150 nan 0.000 0.448 527 N N 0.843 118.684 118.700 -1.431 0.000 2.708 527 N HA -0.259 4.422 4.740 -0.098 0.000 0.249 527 N C 1.014 176.348 175.510 -0.293 0.000 1.097 527 N CA 1.298 54.013 53.050 -0.557 0.000 0.710 527 N CB -0.548 37.820 38.487 -0.198 0.000 1.032 527 N HN 2.234 nan 8.380 nan 0.000 0.551 528 G N -1.460 107.145 108.800 -0.325 0.000 2.184 528 G HA2 -0.323 3.578 3.960 -0.098 0.000 0.264 528 G HA3 -0.323 3.578 3.960 -0.098 0.000 0.264 528 G C 0.161 174.970 174.900 -0.152 0.000 0.975 528 G CA 0.505 45.480 45.100 -0.207 0.000 0.642 528 G HN 0.565 nan 8.290 nan 0.000 0.536 529 N N 0.975 119.560 118.700 -0.191 0.000 2.347 529 N HA 0.309 4.990 4.740 -0.098 0.000 0.253 529 N C -0.048 175.368 175.510 -0.156 0.000 1.274 529 N CA -0.273 52.702 53.050 -0.125 0.000 0.941 529 N CB 0.269 38.681 38.487 -0.124 0.000 1.200 529 N HN 0.157 nan 8.380 nan 0.000 0.514 530 D N 1.140 121.472 120.400 -0.112 0.000 2.443 530 D HA 0.116 4.697 4.640 -0.098 0.000 0.239 530 D C -1.833 174.213 176.300 -0.423 0.000 1.136 530 D CA -0.482 53.366 54.000 -0.253 0.000 0.879 530 D CB 0.120 40.871 40.800 -0.081 0.000 1.195 530 D HN 0.281 nan 8.370 nan 0.000 0.443 531 P HA 0.144 nan 4.420 nan 0.000 0.274 531 P C -0.705 176.315 177.300 -0.466 0.000 1.231 531 P CA -0.244 62.419 63.100 -0.729 0.000 0.790 531 P CB 1.187 31.992 31.700 -1.491 0.000 0.951 532 E N 0.776 120.781 120.200 -0.324 0.000 2.277 532 E HA 0.475 4.766 4.350 -0.098 0.000 0.266 532 E C -0.550 175.808 176.600 -0.403 0.000 0.901 532 E CA -1.032 55.162 56.400 -0.344 0.000 0.782 532 E CB 1.749 31.236 29.700 -0.355 0.000 1.228 532 E HN 0.369 nan 8.360 nan 0.000 0.424 533 L N 2.117 123.017 121.223 -0.540 0.000 2.357 533 L HA 0.518 4.799 4.340 -0.098 0.000 0.273 533 L C -0.909 175.442 176.870 -0.865 0.000 1.080 533 L CA -0.282 54.279 54.840 -0.464 0.000 0.803 533 L CB 0.385 42.267 42.059 -0.294 0.000 1.174 533 L HN 0.454 nan 8.230 nan 0.000 0.443 534 F N 0.375 120.134 119.950 -0.318 0.000 2.615 534 F HA 0.295 4.050 4.527 -1.286 0.000 0.312 534 F C -0.243 175.351 175.800 -0.342 0.000 1.119 534 F CA -0.633 57.042 58.000 -0.541 0.000 0.979 534 F CB 1.845 40.248 39.000 -0.995 0.000 1.266 534 F HN 0.334 nan 8.300 nan 0.000 0.444 535 Q N 3.610 123.349 119.800 -0.102 0.000 2.278 535 Q HA 0.556 4.837 4.340 -0.098 0.000 0.257 535 Q C -0.752 175.397 176.000 0.247 0.000 0.928 535 Q CA -0.579 55.267 55.803 0.072 0.000 0.932 535 Q CB 1.117 29.921 28.738 0.110 0.000 1.221 535 Q HN 0.691 nan 8.270 nan 0.000 0.434 536 I N 6.600 127.346 120.570 0.294 0.000 2.618 536 I HA 0.062 4.173 4.170 -0.098 0.000 0.284 536 I C -1.917 174.347 176.117 0.245 0.000 1.146 536 I CA -1.797 59.707 61.300 0.341 0.000 1.425 536 I CB 0.497 38.593 38.000 0.160 0.000 1.383 536 I HN 0.517 nan 8.210 nan 0.000 0.562 537 P HA -0.037 nan 4.420 nan 0.000 0.256 537 P C -1.975 175.395 177.300 0.116 0.000 1.173 537 P CA -0.589 62.610 63.100 0.165 0.000 0.768 537 P CB 0.065 31.834 31.700 0.115 0.000 0.758 538 P HA -0.245 nan 4.420 nan 0.000 0.217 538 P C 1.297 178.643 177.300 0.076 0.000 1.151 538 P CA 1.465 64.624 63.100 0.099 0.000 0.849 538 P CB -0.197 31.563 31.700 0.100 0.000 0.787 539 E N -0.337 119.903 120.200 0.066 0.000 2.478 539 E HA -0.085 4.206 4.350 -0.098 0.000 0.198 539 E C 1.435 178.059 176.600 0.040 0.000 1.046 539 E CA 0.760 57.189 56.400 0.049 0.000 0.870 539 E CB -0.820 28.905 29.700 0.042 0.000 0.818 539 E HN 0.337 nan 8.360 nan 0.000 0.527 540 L N 0.839 122.088 121.223 0.043 0.000 2.616 540 L HA 0.176 4.457 4.340 -0.098 0.000 0.229 540 L C 0.354 177.246 176.870 0.037 0.000 1.110 540 L CA -0.121 54.738 54.840 0.032 0.000 0.884 540 L CB 0.827 42.898 42.059 0.020 0.000 1.115 540 L HN -0.116 nan 8.230 nan 0.000 0.481 541 V N 2.208 122.149 119.914 0.044 0.000 2.304 541 V HA 0.149 4.209 4.120 -0.098 0.000 0.262 541 V C 0.034 176.161 176.094 0.055 0.000 1.061 541 V CA -0.495 61.831 62.300 0.044 0.000 0.872 541 V CB 1.243 33.091 31.823 0.041 0.000 1.077 541 V HN 0.057 nan 8.190 nan 0.000 0.480 542 L N 5.689 126.947 121.223 0.057 0.000 2.360 542 L HA 0.469 4.750 4.340 -0.098 0.000 0.276 542 L C 0.120 177.022 176.870 0.052 0.000 1.121 542 L CA 0.762 55.625 54.840 0.040 0.000 0.845 542 L CB 0.438 42.513 42.059 0.026 0.000 1.143 542 L HN 0.662 nan 8.230 nan 0.000 0.452 543 E N 3.270 123.481 120.200 0.018 0.000 2.336 543 E HA 0.627 4.918 4.350 -0.098 0.000 0.267 543 E C -1.479 175.067 176.600 -0.091 0.000 0.906 543 E CA -1.027 55.382 56.400 0.015 0.000 0.781 543 E CB 2.506 32.247 29.700 0.069 0.000 1.261 543 E HN 0.389 nan 8.360 nan 0.000 0.436 544 V N 3.165 122.997 119.914 -0.137 0.000 2.443 544 V HA 0.311 4.372 4.120 -0.098 0.000 0.293 544 V C -2.326 173.731 176.094 -0.062 0.000 1.021 544 V CA -1.848 60.320 62.300 -0.220 0.000 0.848 544 V CB 1.430 32.874 31.823 -0.632 0.000 0.998 544 V HN 0.548 nan 8.190 nan 0.000 0.424 545 P HA 0.263 nan 4.420 nan 0.000 0.276 545 P C -0.778 176.569 177.300 0.078 0.000 1.235 545 P CA -0.127 62.979 63.100 0.009 0.000 0.772 545 P CB 1.097 32.799 31.700 0.005 0.000 0.871 546 I N 4.972 125.636 120.570 0.156 0.000 2.325 546 I HA 0.314 4.425 4.170 -0.098 0.000 0.291 546 I C 1.201 177.508 176.117 0.318 0.000 1.019 546 I CA -0.250 61.203 61.300 0.255 0.000 1.302 546 I CB 0.235 38.472 38.000 0.395 0.000 1.401 546 I HN 0.446 nan 8.210 nan 0.000 0.485 547 R N 5.269 125.906 120.500 0.228 0.000 2.808 547 R HA 0.502 4.783 4.340 -0.098 0.000 0.272 547 R C -1.192 175.101 176.300 -0.012 0.000 0.995 547 R CA -0.697 55.534 56.100 0.219 0.000 0.917 547 R CB 2.092 32.504 30.300 0.186 0.000 1.217 547 R HN 0.580 nan 8.270 nan 0.000 0.471 548 H N 2.175 121.071 119.070 -0.289 0.000 2.479 548 H HA 0.316 4.813 4.556 -0.099 0.000 0.335 548 H C -1.697 173.270 175.328 -0.603 0.000 1.142 548 H CA -2.030 53.660 56.048 -0.598 0.000 1.234 548 H CB 2.386 31.667 29.762 -0.802 0.000 1.503 548 H HN 0.374 nan 8.280 nan 0.000 0.510 549 P HA 0.007 nan 4.420 nan 0.000 0.233 549 P C 0.266 177.317 177.300 -0.415 0.000 1.167 549 P CA 0.960 63.443 63.100 -1.029 0.000 0.770 549 P CB 0.747 31.589 31.700 -1.430 0.000 0.837 550 K N -1.712 118.594 120.400 -0.158 0.000 2.504 550 K HA 0.213 4.474 4.320 -0.098 0.000 0.203 550 K C 0.468 177.108 176.600 0.067 0.000 1.350 550 K CA 0.001 56.228 56.287 -0.100 0.000 0.953 550 K CB 0.498 32.889 32.500 -0.182 0.000 1.243 550 K HN 0.073 nan 8.250 nan 0.000 0.534 551 F N 2.806 122.605 119.950 -0.252 0.000 2.334 551 F HA 0.164 4.632 4.527 -0.099 0.000 0.365 551 F C 0.724 176.197 175.800 -0.545 0.000 1.124 551 F CA -0.892 56.749 58.000 -0.598 0.000 1.166 551 F CB 0.764 39.000 39.000 -1.274 0.000 1.355 551 F HN -0.037 nan 8.300 nan 0.000 0.532 552 D N 3.376 123.742 120.400 -0.057 0.000 2.221 552 D HA -0.184 4.397 4.640 -0.098 0.000 0.204 552 D C 2.015 178.342 176.300 0.044 0.000 0.982 552 D CA 1.225 55.235 54.000 0.017 0.000 0.857 552 D CB 0.001 40.857 40.800 0.094 0.000 0.934 552 D HN 0.718 nan 8.370 nan 0.000 0.475 553 W N 0.174 121.574 121.300 0.167 0.000 2.525 553 W HA -0.062 4.539 4.660 -0.099 0.000 0.259 553 W C 1.683 178.283 176.519 0.134 0.000 1.253 553 W CA -0.317 57.093 57.345 0.109 0.000 1.262 553 W CB -1.318 28.165 29.460 0.039 0.000 1.122 553 W HN -0.158 nan 8.180 nan 0.000 0.607 554 F N 3.786 123.461 119.950 -0.457 0.000 2.091 554 F HA -0.277 4.191 4.527 -0.099 0.000 0.299 554 F C 2.707 178.516 175.800 0.015 0.000 1.103 554 F CA 3.365 61.193 58.000 -0.287 0.000 1.228 554 F CB -0.266 38.489 39.000 -0.409 0.000 0.984 554 F HN -0.125 nan 8.300 nan 0.000 0.477 555 K N -0.633 119.891 120.400 0.207 0.000 2.281 555 K HA -0.191 4.070 4.320 -0.098 0.000 0.203 555 K C 1.244 177.905 176.600 0.102 0.000 1.046 555 K CA 1.811 58.197 56.287 0.165 0.000 0.938 555 K CB -0.566 32.016 32.500 0.137 0.000 0.737 555 K HN 0.249 nan 8.250 nan 0.000 0.458 556 D N 1.335 121.801 120.400 0.111 0.000 2.312 556 D HA -0.042 4.539 4.640 -0.098 0.000 0.211 556 D C 1.781 178.115 176.300 0.057 0.000 0.964 556 D CA 0.692 54.751 54.000 0.099 0.000 0.877 556 D CB 0.019 40.904 40.800 0.142 0.000 0.924 556 D HN 0.279 nan 8.370 nan 0.000 0.515 557 L N 0.148 121.367 121.223 -0.006 0.000 2.362 557 L HA -0.001 4.280 4.340 -0.098 0.000 0.219 557 L C 1.495 178.370 176.870 0.009 0.000 1.134 557 L CA 0.598 55.401 54.840 -0.061 0.000 0.807 557 L CB -0.501 41.386 42.059 -0.285 0.000 0.927 557 L HN 0.071 nan 8.230 nan 0.000 0.447 558 G N 0.858 109.680 108.800 0.036 0.000 2.273 558 G HA2 -0.282 3.619 3.960 -0.098 0.000 0.280 558 G HA3 -0.282 3.619 3.960 -0.098 0.000 0.280 558 G C 0.031 174.985 174.900 0.089 0.000 1.047 558 G CA 0.010 45.157 45.100 0.079 0.000 0.869 558 G HN 0.258 nan 8.290 nan 0.000 0.502 559 L N -0.621 120.618 121.223 0.027 0.000 2.343 559 L HA 0.807 5.088 4.340 -0.098 0.000 0.275 559 L C 0.619 177.429 176.870 -0.101 0.000 1.056 559 L CA -0.663 54.157 54.840 -0.033 0.000 0.804 559 L CB 1.666 43.673 42.059 -0.086 0.000 1.203 559 L HN 0.492 nan 8.230 nan 0.000 0.440 560 K N 0.903 121.116 120.400 -0.312 0.000 2.579 560 K HA 0.505 4.766 4.320 -0.098 0.000 0.284 560 K C -2.050 174.605 176.600 0.092 0.000 0.990 560 K CA -1.044 55.159 56.287 -0.140 0.000 0.880 560 K CB 2.372 34.688 32.500 -0.307 0.000 1.488 560 K HN 0.580 nan 8.250 nan 0.000 0.425 561 W N 2.145 123.469 121.300 0.040 0.000 3.118 561 W HA 0.353 4.957 4.660 -0.093 0.000 0.328 561 W C -1.244 175.362 176.519 0.144 0.000 1.239 561 W CA -0.838 56.578 57.345 0.119 0.000 1.176 561 W CB 1.743 31.161 29.460 -0.071 0.000 1.433 561 W HN 0.713 nan 8.180 nan 0.000 0.562 562 Y N 0.345 120.517 120.300 -0.213 0.000 2.301 562 Y HA 0.552 5.047 4.550 -0.092 0.000 0.328 562 Y C 1.005 177.116 175.900 0.351 0.000 1.242 562 Y CA 0.068 58.156 58.100 -0.021 0.000 1.323 562 Y CB 0.234 38.551 38.460 -0.237 0.000 1.266 562 Y HN 0.431 nan 8.280 nan 0.000 0.527 563 G N 1.198 110.236 108.800 0.397 0.000 2.683 563 G HA2 0.055 3.956 3.960 -0.098 0.000 0.213 563 G HA3 0.055 3.956 3.960 -0.098 0.000 0.213 563 G C -0.406 174.822 174.900 0.547 0.000 1.142 563 G CA -0.021 45.380 45.100 0.503 0.000 0.793 563 G HN 0.527 nan 8.290 nan 0.000 0.534 564 L N 2.548 124.054 121.223 0.472 0.000 2.277 564 L HA 0.484 4.765 4.340 -0.098 0.000 0.284 564 L C -2.344 174.671 176.870 0.241 0.000 1.028 564 L CA -2.603 52.415 54.840 0.297 0.000 0.835 564 L CB 1.755 43.929 42.059 0.191 0.000 1.215 564 L HN -0.187 nan 8.230 nan 0.000 0.425 565 P HA 0.334 nan 4.420 nan 0.000 0.287 565 P C -1.310 175.911 177.300 -0.132 0.000 1.294 565 P CA -0.348 62.630 63.100 -0.202 0.000 0.776 565 P CB 1.488 32.684 31.700 -0.839 0.000 0.889 566 A N 4.412 127.152 122.820 -0.133 0.000 2.815 566 A HA 0.329 4.590 4.320 -0.098 0.000 0.318 566 A C -0.212 177.140 177.584 -0.387 0.000 1.186 566 A CA -0.617 51.274 52.037 -0.243 0.000 0.754 566 A CB 0.441 19.322 19.000 -0.199 0.000 1.151 566 A HN 0.296 nan 8.150 nan 0.000 0.452 567 V N 2.584 122.139 119.914 -0.598 0.000 2.509 567 V HA 0.080 4.141 4.120 -0.098 0.000 0.297 567 V C 1.321 176.968 176.094 -0.744 0.000 1.014 567 V CA 1.636 63.518 62.300 -0.696 0.000 1.127 567 V CB 0.769 32.014 31.823 -0.964 0.000 0.925 567 V HN 1.049 nan 8.190 nan 0.000 0.480 568 S N 1.888 117.343 115.700 -0.408 0.000 2.701 568 S HA 0.081 4.492 4.470 -0.098 0.000 0.242 568 S C 0.777 175.290 174.600 -0.145 0.000 1.025 568 S CA -0.054 57.986 58.200 -0.267 0.000 1.016 568 S CB -0.071 63.017 63.200 -0.186 0.000 0.977 568 S HN 0.838 nan 8.310 nan 0.000 0.546 569 N N 1.007 119.620 118.700 -0.145 0.000 2.204 569 N HA 0.298 4.979 4.740 -0.098 0.000 0.219 569 N C -0.016 175.495 175.510 0.001 0.000 1.151 569 N CA -0.334 52.670 53.050 -0.077 0.000 0.867 569 N CB -0.237 38.180 38.487 -0.117 0.000 1.043 569 N HN 0.366 nan 8.380 nan 0.000 0.516 570 M N 0.428 120.058 119.600 0.050 0.000 2.371 570 M HA 0.354 4.775 4.480 -0.098 0.000 0.301 570 M C -0.407 176.022 176.300 0.215 0.000 1.173 570 M CA -0.849 54.554 55.300 0.172 0.000 1.020 570 M CB 1.900 34.652 32.600 0.253 0.000 1.490 570 M HN 0.033 nan 8.290 nan 0.000 0.485 571 L N 2.373 123.728 121.223 0.220 0.000 2.313 571 L HA 0.508 4.789 4.340 -0.098 0.000 0.283 571 L C -1.437 175.551 176.870 0.197 0.000 1.013 571 L CA -0.989 53.964 54.840 0.189 0.000 0.816 571 L CB 1.264 43.386 42.059 0.106 0.000 1.236 571 L HN 0.554 nan 8.230 nan 0.000 0.419 572 L N 5.164 126.504 121.223 0.194 0.000 2.257 572 L HA 0.421 4.702 4.340 -0.098 0.000 0.290 572 L C -0.384 176.519 176.870 0.055 0.000 1.044 572 L CA 0.300 55.146 54.840 0.010 0.000 0.810 572 L CB 1.172 43.228 42.059 -0.006 0.000 1.193 572 L HN 0.702 nan 8.230 nan 0.000 0.425 573 E N 5.910 126.063 120.200 -0.079 0.000 2.133 573 E HA 0.509 4.800 4.350 -0.098 0.000 0.274 573 E C -1.426 175.100 176.600 -0.122 0.000 0.930 573 E CA -0.493 55.874 56.400 -0.056 0.000 0.770 573 E CB 0.977 30.637 29.700 -0.067 0.000 1.104 573 E HN 0.715 nan 8.360 nan 0.000 0.403 574 I N 3.429 123.931 120.570 -0.113 0.000 2.512 574 I HA 0.294 4.405 4.170 -0.098 0.000 0.287 574 I C 0.669 176.538 176.117 -0.412 0.000 1.069 574 I CA -0.716 60.378 61.300 -0.343 0.000 1.056 574 I CB 2.044 39.835 38.000 -0.348 0.000 1.229 574 I HN 0.878 nan 8.210 nan 0.000 0.429 575 G N 4.209 112.700 108.800 -0.516 0.000 2.379 575 G HA2 -0.133 3.768 3.960 -0.098 0.000 0.297 575 G HA3 -0.133 3.768 3.960 -0.098 0.000 0.297 575 G C 1.050 175.990 174.900 0.067 0.000 1.004 575 G CA 0.869 45.891 45.100 -0.129 0.000 0.921 575 G HN 1.563 nan 8.290 nan 0.000 0.511 576 G N -1.946 106.848 108.800 -0.010 0.000 2.253 576 G HA2 -0.260 3.641 3.960 -0.098 0.000 0.251 576 G HA3 -0.260 3.641 3.960 -0.098 0.000 0.251 576 G C 0.569 175.433 174.900 -0.060 0.000 0.998 576 G CA 0.509 45.616 45.100 0.012 0.000 0.621 576 G HN 1.303 nan 8.290 nan 0.000 0.524 577 L N 0.984 122.117 121.223 -0.150 0.000 2.397 577 L HA 0.522 4.803 4.340 -0.098 0.000 0.271 577 L C 0.357 177.033 176.870 -0.323 0.000 1.148 577 L CA -0.239 54.408 54.840 -0.323 0.000 0.825 577 L CB 0.863 42.619 42.059 -0.504 0.000 1.117 577 L HN 0.215 nan 8.230 nan 0.000 0.456 578 E N 2.831 122.783 120.200 -0.412 0.000 2.165 578 E HA 0.369 4.660 4.350 -0.098 0.000 0.266 578 E C -1.477 174.880 176.600 -0.404 0.000 0.889 578 E CA -0.389 55.849 56.400 -0.270 0.000 0.756 578 E CB 1.547 31.167 29.700 -0.135 0.000 1.131 578 E HN 0.271 nan 8.360 nan 0.000 0.411 579 F N 1.862 121.791 119.950 -0.036 0.000 2.311 579 F HA 0.107 4.574 4.527 -0.101 0.000 0.371 579 F C 1.420 177.255 175.800 0.058 0.000 1.083 579 F CA -0.547 57.454 58.000 0.002 0.000 1.113 579 F CB 1.225 40.209 39.000 -0.026 0.000 1.349 579 F HN 0.418 nan 8.300 nan 0.000 0.470 580 S N 1.138 116.953 115.700 0.191 0.000 2.515 580 S HA 0.225 4.636 4.470 -0.098 0.000 0.231 580 S C 0.816 175.536 174.600 0.200 0.000 0.987 580 S CA 0.297 58.595 58.200 0.164 0.000 0.936 580 S CB 0.055 63.324 63.200 0.115 0.000 0.766 580 S HN 0.496 nan 8.310 nan 0.000 0.528 581 A N 1.048 124.036 122.820 0.281 0.000 2.409 581 A HA 0.585 4.846 4.320 -0.098 0.000 0.300 581 A C -0.111 177.694 177.584 0.368 0.000 1.273 581 A CA -0.687 51.543 52.037 0.322 0.000 0.774 581 A CB 0.204 19.425 19.000 0.369 0.000 1.144 581 A HN 0.949 nan 8.150 nan 0.000 0.472 582 C N 0.893 120.352 119.300 0.265 0.000 3.421 582 C HA 0.482 4.883 4.460 -0.098 0.000 0.194 582 C C -2.656 172.434 174.990 0.168 0.000 1.418 582 C CA -1.876 57.267 59.018 0.208 0.000 1.226 582 C CB -0.256 27.645 27.740 0.269 0.000 1.875 582 C HN 0.576 nan 8.230 nan 0.000 0.561 583 P HA 0.264 nan 4.420 nan 0.000 0.265 583 P C -0.581 176.694 177.300 -0.042 0.000 1.193 583 P CA 1.049 64.069 63.100 -0.133 0.000 0.765 583 P CB 0.440 32.043 31.700 -0.163 0.000 0.823 584 F N 0.011 119.884 119.950 -0.128 0.000 2.603 584 F HA 0.806 5.276 4.527 -0.096 0.000 0.317 584 F C -0.698 175.023 175.800 -0.132 0.000 1.066 584 F CA -1.319 56.623 58.000 -0.097 0.000 0.941 584 F CB 1.529 40.346 39.000 -0.305 0.000 1.291 584 F HN 0.426 nan 8.300 nan 0.000 0.472 585 S N -0.228 115.609 115.700 0.229 0.000 2.550 585 S HA 0.900 5.311 4.470 -0.098 0.000 0.270 585 S C -0.766 173.809 174.600 -0.042 0.000 1.145 585 S CA -0.182 58.070 58.200 0.087 0.000 0.852 585 S CB 1.399 64.707 63.200 0.180 0.000 1.119 585 S HN 1.500 nan 8.310 nan 0.000 0.465 586 G N 0.063 108.787 108.800 -0.126 0.000 3.190 586 G HA2 0.747 4.648 3.960 -0.098 0.000 0.191 586 G HA3 0.747 4.648 3.960 -0.098 0.000 0.191 586 G C -1.347 173.568 174.900 0.026 0.000 1.523 586 G CA -0.147 44.797 45.100 -0.260 0.000 0.842 586 G HN 1.229 nan 8.290 nan 0.000 0.782 587 W N -1.716 119.576 121.300 -0.013 0.000 3.074 587 W HA 0.772 5.372 4.660 -0.100 0.000 0.332 587 W C -1.615 174.891 176.519 -0.023 0.000 1.253 587 W CA -2.143 55.205 57.345 0.006 0.000 1.180 587 W CB 0.390 29.898 29.460 0.080 0.000 1.445 587 W HN 0.426 nan 8.180 nan 0.000 0.573 588 Y N 2.470 122.950 120.300 0.301 0.000 2.336 588 Y HA 0.308 4.798 4.550 -0.099 0.000 0.331 588 Y C 0.902 176.850 175.900 0.080 0.000 1.211 588 Y CA -0.618 57.535 58.100 0.089 0.000 1.346 588 Y CB 1.245 39.652 38.460 -0.089 0.000 1.271 588 Y HN 0.409 nan 8.280 nan 0.000 0.538 589 M N 2.304 122.041 119.600 0.228 0.000 2.300 589 M HA 0.337 4.758 4.480 -0.098 0.000 0.348 589 M C 1.113 177.402 176.300 -0.018 0.000 1.151 589 M CA -0.009 55.356 55.300 0.108 0.000 1.046 589 M CB 1.307 33.945 32.600 0.063 0.000 1.647 589 M HN 0.874 nan 8.290 nan 0.000 0.451 590 G N 1.417 110.177 108.800 -0.066 0.000 2.513 590 G HA2 -0.316 3.585 3.960 -0.098 0.000 0.219 590 G HA3 -0.316 3.585 3.960 -0.098 0.000 0.219 590 G C 1.160 175.915 174.900 -0.241 0.000 1.160 590 G CA 1.807 46.796 45.100 -0.185 0.000 0.767 590 G HN 0.896 nan 8.290 nan 0.000 0.571 591 T N -0.793 113.653 114.554 -0.179 0.000 2.849 591 T HA -0.073 4.218 4.350 -0.098 0.000 0.270 591 T C 1.922 176.453 174.700 -0.282 0.000 1.066 591 T CA 1.703 63.650 62.100 -0.256 0.000 1.130 591 T CB -0.322 68.356 68.868 -0.316 0.000 0.864 591 T HN 0.544 nan 8.240 nan 0.000 0.481 592 E N 0.871 120.918 120.200 -0.254 0.000 2.085 592 E HA -0.076 4.215 4.350 -0.098 0.000 0.194 592 E C 2.074 178.376 176.600 -0.497 0.000 0.994 592 E CA 1.550 57.798 56.400 -0.254 0.000 0.801 592 E CB -0.303 29.378 29.700 -0.031 0.000 0.743 592 E HN 0.624 nan 8.360 nan 0.000 0.453 593 I N -0.014 120.100 120.570 -0.761 0.000 2.385 593 I HA -0.040 4.071 4.170 -0.098 0.000 0.244 593 I C 2.588 178.143 176.117 -0.937 0.000 1.089 593 I CA 0.887 61.470 61.300 -1.194 0.000 1.410 593 I CB -0.454 36.673 38.000 -1.456 0.000 1.117 593 I HN 0.085 nan 8.210 nan 0.000 0.429 594 G N 0.548 109.018 108.800 -0.549 0.000 2.422 594 G HA2 -0.108 3.793 3.960 -0.098 0.000 0.218 594 G HA3 -0.108 3.793 3.960 -0.098 0.000 0.218 594 G C 1.596 176.431 174.900 -0.109 0.000 1.140 594 G CA 0.880 45.859 45.100 -0.202 0.000 0.775 594 G HN 0.210 nan 8.290 nan 0.000 0.545 595 V N 0.185 119.982 119.914 -0.194 0.000 2.403 595 V HA 0.067 4.128 4.120 -0.098 0.000 0.239 595 V C 2.799 178.816 176.094 -0.128 0.000 1.041 595 V CA 0.960 63.176 62.300 -0.141 0.000 1.051 595 V CB -0.261 31.449 31.823 -0.188 0.000 0.704 595 V HN 0.116 nan 8.190 nan 0.000 0.472 596 R N 1.000 121.387 120.500 -0.188 0.000 2.051 596 R HA 0.013 4.294 4.340 -0.098 0.000 0.225 596 R C 2.066 178.295 176.300 -0.119 0.000 1.155 596 R CA 1.302 57.313 56.100 -0.147 0.000 0.945 596 R CB -1.415 28.786 30.300 -0.165 0.000 0.840 596 R HN 0.471 nan 8.270 nan 0.000 0.432 597 N N 0.597 119.132 118.700 -0.274 0.000 2.104 597 N HA -0.162 4.519 4.740 -0.098 0.000 0.190 597 N C 1.949 177.469 175.510 0.016 0.000 1.024 597 N CA 1.368 54.252 53.050 -0.277 0.000 0.853 597 N CB -0.395 37.505 38.487 -0.979 0.000 1.008 597 N HN 0.443 nan 8.380 nan 0.000 0.424 598 Y N -0.820 119.394 120.300 -0.143 0.000 2.397 598 Y HA 0.064 4.555 4.550 -0.099 0.000 0.292 598 Y C 1.859 177.807 175.900 0.080 0.000 1.115 598 Y CA 0.068 58.174 58.100 0.010 0.000 1.208 598 Y CB 0.370 38.812 38.460 -0.029 0.000 1.046 598 Y HN 0.068 nan 8.280 nan 0.000 0.552 599 C N -0.802 118.607 119.300 0.181 0.000 3.065 599 C HA 0.154 4.555 4.460 -0.098 0.000 0.285 599 C C 0.245 175.281 174.990 0.077 0.000 1.257 599 C CA -0.647 58.443 59.018 0.120 0.000 1.691 599 C CB -0.705 27.079 27.740 0.075 0.000 2.089 599 C HN 0.234 nan 8.230 nan 0.000 0.630 600 D N 1.990 122.429 120.400 0.064 0.000 2.488 600 D HA 0.014 4.595 4.640 -0.098 0.000 0.238 600 D C 1.088 177.429 176.300 0.068 0.000 1.138 600 D CA 0.447 54.473 54.000 0.044 0.000 0.873 600 D CB 0.479 41.304 40.800 0.041 0.000 1.183 600 D HN 0.227 nan 8.370 nan 0.000 0.458 601 N N 0.479 119.208 118.700 0.048 0.000 2.289 601 N HA -0.140 4.541 4.740 -0.098 0.000 0.184 601 N C 1.214 176.756 175.510 0.052 0.000 1.016 601 N CA 0.711 53.792 53.050 0.053 0.000 0.872 601 N CB -0.024 38.487 38.487 0.040 0.000 0.973 601 N HN 0.374 nan 8.380 nan 0.000 0.433 602 S N -0.390 115.341 115.700 0.051 0.000 2.634 602 S HA 0.254 4.665 4.470 -0.098 0.000 0.221 602 S C 1.017 175.657 174.600 0.065 0.000 0.952 602 S CA -0.355 57.875 58.200 0.049 0.000 0.930 602 S CB 0.629 63.856 63.200 0.046 0.000 0.780 602 S HN 0.010 nan 8.310 nan 0.000 0.498 603 R N 0.140 120.698 120.500 0.096 0.000 3.006 603 R HA 0.401 4.682 4.340 -0.098 0.000 0.150 603 R C 0.629 177.011 176.300 0.137 0.000 1.285 603 R CA -0.622 55.572 56.100 0.158 0.000 0.813 603 R CB -1.064 29.380 30.300 0.239 0.000 1.582 603 R HN 0.261 nan 8.270 nan 0.000 0.441 604 Y N 1.835 122.250 120.300 0.192 0.000 2.497 604 Y HA -0.042 4.448 4.550 -0.100 0.000 0.292 604 Y C 0.665 176.638 175.900 0.122 0.000 1.137 604 Y CA 1.093 59.302 58.100 0.182 0.000 1.285 604 Y CB -0.497 38.140 38.460 0.296 0.000 0.991 604 Y HN 0.560 nan 8.280 nan 0.000 0.556 605 N N 1.132 119.970 118.700 0.229 0.000 2.666 605 N HA -0.227 4.454 4.740 -0.098 0.000 0.274 605 N C 0.468 176.066 175.510 0.147 0.000 1.043 605 N CA 0.361 53.502 53.050 0.152 0.000 0.782 605 N CB -0.902 37.643 38.487 0.097 0.000 0.912 605 N HN 0.646 nan 8.380 nan 0.000 0.556 606 I N -1.725 118.944 120.570 0.165 0.000 3.928 606 I HA 0.086 4.197 4.170 -0.098 0.000 0.335 606 I C 1.592 177.794 176.117 0.142 0.000 1.325 606 I CA -0.506 60.871 61.300 0.128 0.000 1.107 606 I CB -0.000 38.045 38.000 0.076 0.000 1.014 606 I HN 0.254 nan 8.210 nan 0.000 0.400 607 L N 1.258 122.580 121.223 0.166 0.000 2.013 607 L HA -0.201 4.080 4.340 -0.098 0.000 0.212 607 L C 2.649 179.694 176.870 0.292 0.000 1.073 607 L CA 1.957 56.924 54.840 0.212 0.000 0.753 607 L CB -0.455 41.700 42.059 0.161 0.000 0.890 607 L HN 0.383 nan 8.230 nan 0.000 0.432 608 E N -0.201 120.160 120.200 0.268 0.000 2.038 608 E HA -0.264 4.026 4.350 -0.098 0.000 0.195 608 E C 2.030 178.676 176.600 0.076 0.000 1.000 608 E CA 1.613 58.135 56.400 0.203 0.000 0.803 608 E CB -0.083 29.693 29.700 0.125 0.000 0.750 608 E HN 0.550 nan 8.360 nan 0.000 0.448 609 E N 0.254 120.488 120.200 0.057 0.000 2.070 609 E HA -0.202 4.089 4.350 -0.098 0.000 0.197 609 E C 2.216 178.807 176.600 -0.015 0.000 1.004 609 E CA 1.523 57.922 56.400 -0.001 0.000 0.805 609 E CB -0.092 29.613 29.700 0.007 0.000 0.744 609 E HN 0.091 nan 8.360 nan 0.000 0.451 610 V N 1.333 121.295 119.914 0.080 0.000 2.358 610 V HA -0.246 3.815 4.120 -0.098 0.000 0.246 610 V C 2.339 178.496 176.094 0.104 0.000 1.047 610 V CA 1.705 64.103 62.300 0.162 0.000 1.035 610 V CB -0.772 31.243 31.823 0.320 0.000 0.658 610 V HN 0.332 nan 8.190 nan 0.000 0.452 611 A N -0.076 122.830 122.820 0.143 0.000 1.908 611 A HA -0.256 4.005 4.320 -0.098 0.000 0.218 611 A C 2.308 179.832 177.584 -0.100 0.000 1.181 611 A CA 2.083 54.190 52.037 0.117 0.000 0.627 611 A CB -0.457 18.684 19.000 0.235 0.000 0.818 611 A HN 0.538 nan 8.150 nan 0.000 0.445 612 K N -0.346 119.956 120.400 -0.164 0.000 2.032 612 K HA -0.146 4.115 4.320 -0.098 0.000 0.209 612 K C 1.973 178.364 176.600 -0.350 0.000 1.048 612 K CA 1.482 57.625 56.287 -0.240 0.000 0.927 612 K CB -0.149 32.228 32.500 -0.205 0.000 0.712 612 K HN 0.209 nan 8.250 nan 0.000 0.441 613 K N 0.472 120.572 120.400 -0.500 0.000 2.209 613 K HA -0.080 4.181 4.320 -0.098 0.000 0.204 613 K C 1.867 177.852 176.600 -1.024 0.000 1.048 613 K CA 1.315 57.017 56.287 -0.974 0.000 0.940 613 K CB -0.091 31.405 32.500 -1.673 0.000 0.729 613 K HN 0.302 nan 8.250 nan 0.000 0.451 614 M N -0.005 119.245 119.600 -0.584 0.000 2.541 614 M HA -0.046 4.375 4.480 -0.098 0.000 0.252 614 M C -0.223 175.926 176.300 -0.252 0.000 1.125 614 M CA 0.283 55.376 55.300 -0.344 0.000 1.091 614 M CB -0.185 32.377 32.600 -0.063 0.000 1.420 614 M HN 0.023 nan 8.290 nan 0.000 0.486 615 D N 1.622 121.866 120.400 -0.259 0.000 2.716 615 D HA -0.147 4.434 4.640 -0.098 0.000 0.239 615 D C -0.977 175.245 176.300 -0.129 0.000 1.125 615 D CA 0.411 54.294 54.000 -0.195 0.000 0.681 615 D CB -0.984 39.706 40.800 -0.183 0.000 1.070 615 D HN 0.291 nan 8.370 nan 0.000 0.432 616 L N 0.052 121.209 121.223 -0.110 0.000 2.421 616 L HA 0.375 4.656 4.340 -0.098 0.000 0.263 616 L C 0.911 177.708 176.870 -0.122 0.000 1.122 616 L CA -0.822 53.989 54.840 -0.048 0.000 0.804 616 L CB 0.709 42.808 42.059 0.067 0.000 1.150 616 L HN 0.066 nan 8.230 nan 0.000 0.457 617 D N 2.058 122.416 120.400 -0.070 0.000 2.359 617 D HA 0.143 4.724 4.640 -0.098 0.000 0.250 617 D C 0.312 176.476 176.300 -0.228 0.000 1.264 617 D CA 0.195 54.127 54.000 -0.114 0.000 0.911 617 D CB 0.821 41.602 40.800 -0.033 0.000 1.056 617 D HN 0.350 nan 8.370 nan 0.000 0.499 618 M N 2.846 122.153 119.600 -0.490 0.000 2.453 618 M HA 0.181 4.602 4.480 -0.098 0.000 0.239 618 M C 1.688 177.733 176.300 -0.424 0.000 1.151 618 M CA -0.160 54.538 55.300 -1.004 0.000 0.989 618 M CB 0.465 32.260 32.600 -1.341 0.000 1.548 618 M HN 0.222 nan 8.290 nan 0.000 0.479 619 R N 1.722 122.111 120.500 -0.185 0.000 2.062 619 R HA -0.028 4.253 4.340 -0.098 0.000 0.229 619 R C 0.282 176.603 176.300 0.036 0.000 1.128 619 R CA 0.998 57.059 56.100 -0.065 0.000 0.960 619 R CB -0.040 30.231 30.300 -0.047 0.000 0.855 619 R HN 0.361 nan 8.270 nan 0.000 0.432 620 K N 0.225 120.681 120.400 0.092 0.000 2.221 620 K HA 0.242 4.503 4.320 -0.098 0.000 0.258 620 K C 0.554 177.306 176.600 0.254 0.000 0.944 620 K CA -0.324 56.047 56.287 0.141 0.000 0.823 620 K CB 1.875 34.430 32.500 0.091 0.000 1.113 620 K HN -0.119 nan 8.250 nan 0.000 0.431 621 T N -1.598 113.083 114.554 0.213 0.000 2.833 621 T HA -0.213 4.078 4.350 -0.098 0.000 0.269 621 T C 1.746 176.500 174.700 0.090 0.000 1.054 621 T CA 1.596 63.792 62.100 0.160 0.000 1.135 621 T CB -0.554 68.354 68.868 0.066 0.000 0.869 621 T HN 0.640 nan 8.240 nan 0.000 0.466 622 S N 2.005 117.758 115.700 0.089 0.000 2.547 622 S HA -0.055 4.356 4.470 -0.098 0.000 0.235 622 S C 2.091 176.738 174.600 0.078 0.000 0.980 622 S CA 0.760 58.997 58.200 0.062 0.000 0.941 622 S CB -0.816 62.414 63.200 0.050 0.000 0.763 622 S HN 0.795 nan 8.310 nan 0.000 0.532 623 S N 1.670 117.451 115.700 0.135 0.000 2.527 623 S HA 0.228 4.638 4.470 -0.098 0.000 0.222 623 S C 0.939 175.620 174.600 0.134 0.000 0.985 623 S CA 0.116 58.401 58.200 0.142 0.000 0.921 623 S CB -0.934 62.380 63.200 0.191 0.000 0.772 623 S HN 0.588 nan 8.310 nan 0.000 0.529 624 L N 0.860 122.134 121.223 0.086 0.000 3.717 624 L HA -0.173 4.108 4.340 -0.098 0.000 0.411 624 L C 1.622 178.505 176.870 0.022 0.000 1.233 624 L CA 0.696 55.531 54.840 -0.008 0.000 0.917 624 L CB -2.517 39.546 42.059 0.007 0.000 1.902 624 L HN 0.746 nan 8.230 nan 0.000 0.894 625 W N 0.100 121.416 121.300 0.027 0.000 2.363 625 W HA -0.151 4.450 4.660 -0.099 0.000 0.296 625 W C 1.734 178.279 176.519 0.044 0.000 1.212 625 W CA 1.352 58.716 57.345 0.032 0.000 1.260 625 W CB -0.723 28.748 29.460 0.018 0.000 1.131 625 W HN 0.257 nan 8.180 nan 0.000 0.530 626 K N 1.000 120.910 120.400 -0.816 0.000 2.057 626 K HA -0.174 4.087 4.320 -0.098 0.000 0.207 626 K C 1.516 177.976 176.600 -0.234 0.000 1.049 626 K CA 2.392 58.252 56.287 -0.710 0.000 0.931 626 K CB -0.324 31.607 32.500 -0.949 0.000 0.714 626 K HN 0.066 nan 8.250 nan 0.000 0.440 627 D N 0.500 120.792 120.400 -0.180 0.000 2.117 627 D HA -0.137 4.444 4.640 -0.098 0.000 0.198 627 D C 1.974 178.286 176.300 0.019 0.000 0.982 627 D CA 1.007 54.967 54.000 -0.068 0.000 0.828 627 D CB 0.015 40.781 40.800 -0.057 0.000 0.967 627 D HN 0.199 nan 8.370 nan 0.000 0.464 628 Q N 0.197 120.036 119.800 0.066 0.000 2.046 628 Q HA -0.058 4.223 4.340 -0.098 0.000 0.200 628 Q C 2.323 178.429 176.000 0.177 0.000 0.975 628 Q CA 1.266 57.146 55.803 0.129 0.000 0.836 628 Q CB -0.184 28.650 28.738 0.159 0.000 0.896 628 Q HN 0.298 nan 8.270 nan 0.000 0.428 629 A N 1.034 123.975 122.820 0.202 0.000 1.933 629 A HA -0.183 4.078 4.320 -0.098 0.000 0.218 629 A C 2.070 179.781 177.584 0.213 0.000 1.175 629 A CA 1.098 53.291 52.037 0.260 0.000 0.628 629 A CB -0.619 18.558 19.000 0.295 0.000 0.814 629 A HN 0.333 nan 8.150 nan 0.000 0.444 630 L N 0.117 121.414 121.223 0.123 0.000 2.012 630 L HA -0.151 4.130 4.340 -0.098 0.000 0.210 630 L C 2.404 179.330 176.870 0.093 0.000 1.073 630 L CA 2.181 57.072 54.840 0.084 0.000 0.748 630 L CB -0.591 41.474 42.059 0.010 0.000 0.891 630 L HN 0.171 nan 8.230 nan 0.000 0.431 631 V N -0.113 119.857 119.914 0.093 0.000 2.343 631 V HA -0.242 3.819 4.120 -0.098 0.000 0.247 631 V C 2.642 178.801 176.094 0.109 0.000 1.051 631 V CA 1.816 64.171 62.300 0.091 0.000 1.036 631 V CB -0.827 31.052 31.823 0.093 0.000 0.654 631 V HN 0.473 nan 8.190 nan 0.000 0.451 632 E N 0.116 120.421 120.200 0.175 0.000 2.077 632 E HA -0.146 4.145 4.350 -0.098 0.000 0.193 632 E C 2.176 178.869 176.600 0.155 0.000 0.989 632 E CA 1.298 57.830 56.400 0.220 0.000 0.800 632 E CB -0.337 29.577 29.700 0.356 0.000 0.746 632 E HN 0.581 nan 8.360 nan 0.000 0.452 633 I N 1.657 122.358 120.570 0.218 0.000 2.286 633 I HA -0.251 3.860 4.170 -0.098 0.000 0.248 633 I C 2.053 178.225 176.117 0.091 0.000 1.115 633 I CA 0.868 62.310 61.300 0.237 0.000 1.392 633 I CB -0.291 37.906 38.000 0.327 0.000 1.065 633 I HN 0.070 nan 8.210 nan 0.000 0.418 634 N N 0.737 119.467 118.700 0.051 0.000 2.300 634 N HA -0.015 4.666 4.740 -0.098 0.000 0.179 634 N C 1.978 177.461 175.510 -0.045 0.000 1.016 634 N CA 1.071 54.117 53.050 -0.006 0.000 0.876 634 N CB 0.154 38.640 38.487 -0.002 0.000 0.979 634 N HN 0.357 nan 8.380 nan 0.000 0.432 635 I N 1.288 121.812 120.570 -0.077 0.000 2.315 635 I HA -0.196 3.915 4.170 -0.098 0.000 0.248 635 I C 2.391 178.345 176.117 -0.271 0.000 1.117 635 I CA 0.633 61.830 61.300 -0.172 0.000 1.404 635 I CB -0.152 37.694 38.000 -0.257 0.000 1.071 635 I HN 0.040 nan 8.210 nan 0.000 0.419 636 A N 0.222 122.824 122.820 -0.362 0.000 1.933 636 A HA -0.139 4.122 4.320 -0.098 0.000 0.218 636 A C 2.415 179.934 177.584 -0.108 0.000 1.175 636 A CA 1.525 53.311 52.037 -0.419 0.000 0.628 636 A CB -0.858 17.621 19.000 -0.869 0.000 0.814 636 A HN 0.230 nan 8.150 nan 0.000 0.444 637 V N 0.088 119.976 119.914 -0.043 0.000 2.261 637 V HA -0.257 3.804 4.120 -0.098 0.000 0.246 637 V C 2.588 178.699 176.094 0.029 0.000 1.047 637 V CA 2.022 64.339 62.300 0.028 0.000 1.015 637 V CB -0.742 31.018 31.823 -0.105 0.000 0.642 637 V HN 0.576 nan 8.190 nan 0.000 0.446 638 L N -1.319 119.884 121.223 -0.035 0.000 2.046 638 L HA -0.229 4.052 4.340 -0.098 0.000 0.208 638 L C 2.494 179.397 176.870 0.056 0.000 1.077 638 L CA 2.128 56.961 54.840 -0.012 0.000 0.747 638 L CB -0.736 41.309 42.059 -0.023 0.000 0.896 638 L HN 0.425 nan 8.230 nan 0.000 0.432 639 Y N 0.564 120.808 120.300 -0.093 0.000 2.145 639 Y HA -0.283 4.208 4.550 -0.098 0.000 0.286 639 Y C 2.770 178.649 175.900 -0.035 0.000 1.145 639 Y CA 1.823 59.860 58.100 -0.106 0.000 1.148 639 Y CB -0.241 38.082 38.460 -0.228 0.000 0.981 639 Y HN 0.073 nan 8.280 nan 0.000 0.507 640 S N 0.105 115.808 115.700 0.005 0.000 2.368 640 S HA -0.169 4.242 4.470 -0.098 0.000 0.225 640 S C 1.761 176.338 174.600 -0.039 0.000 1.030 640 S CA 1.526 59.707 58.200 -0.032 0.000 0.999 640 S CB -0.713 62.565 63.200 0.129 0.000 0.844 640 S HN 0.433 nan 8.310 nan 0.000 0.459 641 F N 1.879 121.769 119.950 -0.101 0.000 2.113 641 F HA -0.058 4.409 4.527 -0.099 0.000 0.297 641 F C 2.681 178.413 175.800 -0.113 0.000 1.103 641 F CA 1.047 59.004 58.000 -0.072 0.000 1.248 641 F CB -0.675 38.308 39.000 -0.029 0.000 0.999 641 F HN 0.192 nan 8.300 nan 0.000 0.475 642 Q N -0.706 119.115 119.800 0.035 0.000 2.124 642 Q HA -0.154 4.127 4.340 -0.098 0.000 0.202 642 Q C 2.329 178.231 176.000 -0.163 0.000 0.977 642 Q CA 1.737 57.501 55.803 -0.065 0.000 0.850 642 Q CB -0.347 28.345 28.738 -0.076 0.000 0.901 642 Q HN 0.246 nan 8.270 nan 0.000 0.429 643 S N 0.969 116.488 115.700 -0.301 0.000 2.419 643 S HA -0.110 4.301 4.470 -0.098 0.000 0.233 643 S C 0.760 175.236 174.600 -0.207 0.000 1.016 643 S CA 1.161 59.158 58.200 -0.337 0.000 0.974 643 S CB -0.030 62.829 63.200 -0.568 0.000 0.786 643 S HN 0.322 nan 8.310 nan 0.000 0.492 644 D N 0.655 120.945 120.400 -0.184 0.000 2.340 644 D HA 0.139 4.720 4.640 -0.098 0.000 0.217 644 D C -0.006 176.220 176.300 -0.123 0.000 1.081 644 D CA 0.111 54.020 54.000 -0.152 0.000 0.842 644 D CB 0.144 40.831 40.800 -0.187 0.000 0.934 644 D HN -0.019 nan 8.370 nan 0.000 0.511 645 K N -0.254 120.082 120.400 -0.105 0.000 3.096 645 K HA -0.124 4.137 4.320 -0.098 0.000 0.266 645 K C -0.731 175.829 176.600 -0.067 0.000 1.043 645 K CA 0.222 56.461 56.287 -0.080 0.000 0.758 645 K CB -2.330 30.125 32.500 -0.075 0.000 1.260 645 K HN 0.089 nan 8.250 nan 0.000 0.481 646 V N 1.089 120.974 119.914 -0.048 0.000 2.417 646 V HA 0.197 4.258 4.120 -0.098 0.000 0.291 646 V C 0.869 177.035 176.094 0.120 0.000 1.024 646 V CA -0.752 61.549 62.300 0.002 0.000 0.861 646 V CB 1.950 33.699 31.823 -0.123 0.000 0.985 646 V HN 0.289 nan 8.190 nan 0.000 0.436 647 T N 6.390 120.976 114.554 0.053 0.000 2.934 647 T HA 0.410 4.701 4.350 -0.098 0.000 0.306 647 T C -0.223 174.545 174.700 0.113 0.000 1.042 647 T CA 0.834 62.901 62.100 -0.055 0.000 1.145 647 T CB 0.156 68.842 68.868 -0.303 0.000 0.982 647 T HN 0.595 nan 8.240 nan 0.000 0.544 648 I N 2.002 122.579 120.570 0.011 0.000 2.842 648 I HA 0.535 4.646 4.170 -0.098 0.000 0.296 648 I C -1.666 174.482 176.117 0.051 0.000 1.538 648 I CA -0.900 60.450 61.300 0.083 0.000 0.994 648 I CB 1.816 39.806 38.000 -0.017 0.000 1.372 648 I HN 0.458 nan 8.210 nan 0.000 0.478 649 V N 5.336 125.335 119.914 0.141 0.000 2.656 649 V HA 0.487 4.548 4.120 -0.098 0.000 0.307 649 V C -1.079 175.063 176.094 0.080 0.000 1.051 649 V CA -0.258 62.120 62.300 0.131 0.000 0.893 649 V CB 2.213 34.197 31.823 0.269 0.000 0.999 649 V HN 0.862 nan 8.190 nan 0.000 0.426 650 D N 3.973 124.397 120.400 0.040 0.000 2.358 650 D HA 0.183 4.763 4.640 -0.098 0.000 0.244 650 D C 1.264 177.556 176.300 -0.014 0.000 1.163 650 D CA 0.095 54.097 54.000 0.005 0.000 0.945 650 D CB 0.486 41.255 40.800 -0.052 0.000 1.152 650 D HN 0.731 nan 8.370 nan 0.000 0.451 651 H N 0.057 119.053 119.070 -0.124 0.000 2.489 651 H HA -0.139 4.358 4.556 -0.099 0.000 0.293 651 H C 0.957 176.170 175.328 -0.192 0.000 1.066 651 H CA 1.259 57.195 56.048 -0.186 0.000 1.305 651 H CB -0.558 29.037 29.762 -0.279 0.000 1.386 651 H HN 0.527 nan 8.280 nan 0.000 0.551 652 H N 0.653 119.565 119.070 -0.263 0.000 2.333 652 H HA -0.054 4.443 4.556 -0.098 0.000 0.302 652 H C 2.453 177.767 175.328 -0.023 0.000 1.075 652 H CA 1.364 57.334 56.048 -0.130 0.000 1.348 652 H CB -0.146 29.502 29.762 -0.189 0.000 1.393 652 H HN 0.375 nan 8.280 nan 0.000 0.509 653 S N 0.472 116.227 115.700 0.090 0.000 2.356 653 S HA -0.118 4.293 4.470 -0.098 0.000 0.223 653 S C 2.425 177.093 174.600 0.113 0.000 1.032 653 S CA 1.147 59.402 58.200 0.091 0.000 1.005 653 S CB -0.294 62.950 63.200 0.073 0.000 0.867 653 S HN 0.473 nan 8.310 nan 0.000 0.449 654 A N 0.856 123.743 122.820 0.111 0.000 1.902 654 A HA -0.102 4.159 4.320 -0.098 0.000 0.217 654 A C 2.469 180.145 177.584 0.154 0.000 1.181 654 A CA 2.488 54.608 52.037 0.138 0.000 0.623 654 A CB -1.643 17.427 19.000 0.116 0.000 0.818 654 A HN 0.781 nan 8.150 nan 0.000 0.443 655 T N -2.057 112.573 114.554 0.127 0.000 2.857 655 T HA -0.125 4.166 4.350 -0.098 0.000 0.266 655 T C 1.745 176.568 174.700 0.206 0.000 1.048 655 T CA 1.411 63.608 62.100 0.162 0.000 1.139 655 T CB -0.322 68.610 68.868 0.106 0.000 0.874 655 T HN 0.646 nan 8.240 nan 0.000 0.455 656 E N 1.255 121.552 120.200 0.162 0.000 2.077 656 E HA -0.139 4.152 4.350 -0.098 0.000 0.193 656 E C 2.216 178.904 176.600 0.147 0.000 0.989 656 E CA 1.328 57.814 56.400 0.143 0.000 0.800 656 E CB -0.260 29.507 29.700 0.111 0.000 0.746 656 E HN 0.539 nan 8.360 nan 0.000 0.452 657 S N 0.069 115.865 115.700 0.160 0.000 2.402 657 S HA -0.109 4.302 4.470 -0.098 0.000 0.229 657 S C 1.423 176.141 174.600 0.196 0.000 1.021 657 S CA 0.849 59.143 58.200 0.156 0.000 0.974 657 S CB -0.363 62.931 63.200 0.156 0.000 0.800 657 S HN 0.374 nan 8.310 nan 0.000 0.484 658 F N 2.304 122.319 119.950 0.108 0.000 2.186 658 F HA -0.034 4.434 4.527 -0.098 0.000 0.299 658 F C 1.800 177.693 175.800 0.155 0.000 1.090 658 F CA 0.853 58.937 58.000 0.140 0.000 1.307 658 F CB -0.212 38.850 39.000 0.103 0.000 1.019 658 F HN 0.083 nan 8.300 nan 0.000 0.489 659 I N 0.701 121.335 120.570 0.106 0.000 2.226 659 I HA -0.289 3.822 4.170 -0.098 0.000 0.245 659 I C 2.429 178.521 176.117 -0.042 0.000 1.100 659 I CA 1.439 62.750 61.300 0.019 0.000 1.374 659 I CB -1.307 36.756 38.000 0.106 0.000 1.057 659 I HN 0.206 nan 8.210 nan 0.000 0.413 660 K N 0.054 120.462 120.400 0.014 0.000 2.057 660 K HA -0.273 3.988 4.320 -0.098 0.000 0.207 660 K C 2.348 178.942 176.600 -0.010 0.000 1.049 660 K CA 1.682 57.978 56.287 0.014 0.000 0.931 660 K CB -0.228 32.301 32.500 0.048 0.000 0.714 660 K HN 0.279 nan 8.250 nan 0.000 0.440 661 H N 0.466 119.459 119.070 -0.128 0.000 2.321 661 H HA -0.070 4.427 4.556 -0.098 0.000 0.300 661 H C 2.019 177.210 175.328 -0.228 0.000 1.087 661 H CA 2.272 58.220 56.048 -0.167 0.000 1.319 661 H CB -0.107 29.533 29.762 -0.203 0.000 1.379 661 H HN 0.143 nan 8.280 nan 0.000 0.501 662 M N 0.108 119.415 119.600 -0.487 0.000 2.080 662 M HA -0.196 4.225 4.480 -0.098 0.000 0.260 662 M C 2.173 178.410 176.300 -0.105 0.000 1.068 662 M CA 2.233 57.305 55.300 -0.379 0.000 1.109 662 M CB -0.138 32.283 32.600 -0.297 0.000 1.342 662 M HN 0.471 nan 8.290 nan 0.000 0.405 663 E N -0.066 120.080 120.200 -0.090 0.000 2.058 663 E HA -0.210 4.081 4.350 -0.098 0.000 0.194 663 E C 1.714 178.303 176.600 -0.018 0.000 0.997 663 E CA 1.248 57.632 56.400 -0.027 0.000 0.801 663 E CB -0.333 29.346 29.700 -0.035 0.000 0.746 663 E HN 0.511 nan 8.360 nan 0.000 0.450 664 N N 0.983 119.641 118.700 -0.070 0.000 2.069 664 N HA -0.174 4.507 4.740 -0.098 0.000 0.191 664 N C 1.696 177.150 175.510 -0.095 0.000 1.031 664 N CA 1.040 54.055 53.050 -0.058 0.000 0.852 664 N CB -0.232 38.235 38.487 -0.034 0.000 1.018 664 N HN 0.195 nan 8.380 nan 0.000 0.423 665 E N 0.088 120.152 120.200 -0.227 0.000 2.077 665 E HA -0.140 4.151 4.350 -0.098 0.000 0.193 665 E C 1.947 178.422 176.600 -0.208 0.000 0.989 665 E CA 0.778 57.010 56.400 -0.281 0.000 0.800 665 E CB -0.400 29.000 29.700 -0.501 0.000 0.746 665 E HN 0.507 nan 8.360 nan 0.000 0.452 666 Y N 0.901 121.111 120.300 -0.151 0.000 2.242 666 Y HA -0.119 4.372 4.550 -0.098 0.000 0.291 666 Y C 2.672 178.533 175.900 -0.065 0.000 1.137 666 Y CA 1.447 59.494 58.100 -0.087 0.000 1.181 666 Y CB -0.104 38.315 38.460 -0.068 0.000 0.989 666 Y HN -0.047 nan 8.280 nan 0.000 0.527 667 R N -0.937 119.607 120.500 0.075 0.000 2.092 667 R HA -0.127 4.154 4.340 -0.098 0.000 0.231 667 R C 1.375 177.675 176.300 -0.000 0.000 1.119 667 R CA 1.773 57.894 56.100 0.034 0.000 0.970 667 R CB -0.431 29.882 30.300 0.022 0.000 0.864 667 R HN 0.349 nan 8.270 nan 0.000 0.440 668 C N -1.276 118.009 119.300 -0.025 0.000 3.065 668 C HA 0.358 4.759 4.460 -0.098 0.000 0.285 668 C C 1.965 176.924 174.990 -0.051 0.000 1.257 668 C CA -0.426 58.576 59.018 -0.026 0.000 1.691 668 C CB -0.224 27.514 27.740 -0.004 0.000 2.089 668 C HN 0.474 nan 8.230 nan 0.000 0.630 669 R N -0.048 120.393 120.500 -0.097 0.000 2.544 669 R HA 0.262 4.543 4.340 -0.098 0.000 0.303 669 R C 1.362 177.565 176.300 -0.162 0.000 0.939 669 R CA 0.895 56.919 56.100 -0.127 0.000 1.102 669 R CB 0.502 30.701 30.300 -0.168 0.000 1.440 669 R HN 0.382 nan 8.270 nan 0.000 0.532 670 G N 0.064 108.762 108.800 -0.169 0.000 2.143 670 G HA2 -0.165 3.736 3.960 -0.098 0.000 0.249 670 G HA3 -0.165 3.736 3.960 -0.098 0.000 0.249 670 G C 0.143 174.821 174.900 -0.371 0.000 0.981 670 G CA 0.120 45.112 45.100 -0.181 0.000 0.665 670 G HN 0.803 nan 8.290 nan 0.000 0.528 671 G N -2.410 105.994 108.800 -0.660 0.000 2.337 671 G HA2 0.534 4.435 3.960 -0.098 0.000 0.298 671 G HA3 0.534 4.435 3.960 -0.098 0.000 0.298 671 G C -0.893 173.563 174.900 -0.740 0.000 1.335 671 G CA 0.403 44.821 45.100 -1.137 0.000 0.875 671 G HN 1.886 nan 8.290 nan 0.000 0.579 672 C N 2.185 121.156 119.300 -0.549 0.000 2.887 672 C HA 0.667 5.068 4.460 -0.098 0.000 0.379 672 C C -2.535 172.338 174.990 -0.196 0.000 1.064 672 C CA -1.100 57.748 59.018 -0.282 0.000 1.282 672 C CB 0.994 28.588 27.740 -0.243 0.000 1.749 672 C HN 0.710 nan 8.230 nan 0.000 0.489 673 P HA 0.406 nan 4.420 nan 0.000 0.267 673 P C -0.646 176.533 177.300 -0.202 0.000 1.205 673 P CA 0.562 63.239 63.100 -0.705 0.000 0.765 673 P CB 1.131 32.237 31.700 -0.990 0.000 0.828 674 A N 2.395 125.172 122.820 -0.071 0.000 2.488 674 A HA 0.415 4.676 4.320 -0.098 0.000 0.298 674 A C -1.173 176.466 177.584 0.091 0.000 1.044 674 A CA -0.541 51.556 52.037 0.099 0.000 0.693 674 A CB 1.316 20.509 19.000 0.323 0.000 1.272 674 A HN 0.442 nan 8.150 nan 0.000 0.402 675 D N 1.925 122.369 120.400 0.074 0.000 2.467 675 D HA 0.164 4.745 4.640 -0.098 0.000 0.220 675 D C 0.772 177.201 176.300 0.214 0.000 1.103 675 D CA -0.510 53.565 54.000 0.125 0.000 0.886 675 D CB 0.318 41.147 40.800 0.048 0.000 1.025 675 D HN 0.585 nan 8.370 nan 0.000 0.514 676 W N 3.847 125.179 121.300 0.055 0.000 2.321 676 W HA -0.267 4.334 4.660 -0.098 0.000 0.306 676 W C 1.670 178.216 176.519 0.045 0.000 1.217 676 W CA 1.205 58.570 57.345 0.033 0.000 1.257 676 W CB 0.062 29.519 29.460 -0.004 0.000 1.145 676 W HN 0.304 nan 8.180 nan 0.000 0.509 677 V N -0.550 119.655 119.914 0.484 0.000 2.392 677 V HA -0.317 3.744 4.120 -0.098 0.000 0.249 677 V C 1.533 177.733 176.094 0.177 0.000 1.059 677 V CA 2.107 64.632 62.300 0.374 0.000 1.051 677 V CB -0.898 31.152 31.823 0.378 0.000 0.658 677 V HN 0.310 nan 8.190 nan 0.000 0.455 678 W N -1.500 119.789 121.300 -0.019 0.000 2.683 678 W HA 0.240 4.840 4.660 -0.100 0.000 0.267 678 W C 2.168 178.583 176.519 -0.174 0.000 1.243 678 W CA -0.062 57.238 57.345 -0.076 0.000 1.380 678 W CB -0.071 29.361 29.460 -0.047 0.000 1.063 678 W HN 0.071 nan 8.180 nan 0.000 0.599 679 I N -0.084 120.458 120.570 -0.046 0.000 2.353 679 I HA -0.083 4.028 4.170 -0.098 0.000 0.248 679 I C 0.616 176.533 176.117 -0.333 0.000 1.119 679 I CA 0.832 61.976 61.300 -0.259 0.000 1.417 679 I CB -1.464 36.309 38.000 -0.379 0.000 1.078 679 I HN -0.417 nan 8.210 nan 0.000 0.421 680 V N 4.013 123.642 119.914 -0.475 0.000 2.479 680 V HA 0.066 4.127 4.120 -0.098 0.000 0.281 680 V C -1.873 174.027 176.094 -0.322 0.000 1.031 680 V CA -1.039 60.954 62.300 -0.512 0.000 1.038 680 V CB 0.064 31.322 31.823 -0.941 0.000 0.981 680 V HN 0.130 nan 8.190 nan 0.000 0.478 681 P HA 0.082 nan 4.420 nan 0.000 0.268 681 P C -1.838 175.315 177.300 -0.244 0.000 1.208 681 P CA -0.956 62.002 63.100 -0.237 0.000 0.777 681 P CB 0.036 31.599 31.700 -0.229 0.000 0.875 682 P HA -0.010 nan 4.420 nan 0.000 0.247 682 P C -0.066 177.112 177.300 -0.203 0.000 1.225 682 P CA 1.108 64.078 63.100 -0.218 0.000 0.768 682 P CB -0.057 31.509 31.700 -0.223 0.000 1.020 683 M N -5.069 114.379 119.600 -0.254 0.000 2.569 683 M HA 0.496 4.917 4.480 -0.098 0.000 0.279 683 M C -0.366 175.813 176.300 -0.201 0.000 1.253 683 M CA -0.652 54.516 55.300 -0.220 0.000 0.867 683 M CB 1.833 34.282 32.600 -0.252 0.000 1.727 683 M HN -0.367 nan 8.290 nan 0.000 0.467 684 S N 0.498 116.135 115.700 -0.105 0.000 3.521 684 S HA -0.189 4.221 4.470 -0.098 0.000 0.362 684 S C 1.141 175.705 174.600 -0.060 0.000 1.044 684 S CA 0.900 59.077 58.200 -0.039 0.000 1.091 684 S CB -1.993 61.253 63.200 0.077 0.000 0.908 684 S HN 1.225 nan 8.310 nan 0.000 0.473 685 G N 2.321 111.062 108.800 -0.099 0.000 2.681 685 G HA2 -0.363 3.538 3.960 -0.098 0.000 0.220 685 G HA3 -0.363 3.538 3.960 -0.098 0.000 0.220 685 G C 1.448 176.228 174.900 -0.200 0.000 1.210 685 G CA 1.642 46.693 45.100 -0.082 0.000 0.783 685 G HN 1.320 nan 8.290 nan 0.000 0.609 686 S N 0.668 116.001 115.700 -0.612 0.000 2.561 686 S HA 0.076 4.487 4.470 -0.098 0.000 0.225 686 S C 2.060 176.618 174.600 -0.070 0.000 0.977 686 S CA 0.869 58.581 58.200 -0.814 0.000 0.926 686 S CB -0.392 62.072 63.200 -1.227 0.000 0.769 686 S HN 0.757 nan 8.310 nan 0.000 0.533 687 I N 0.605 121.178 120.570 0.005 0.000 3.812 687 I HA 0.244 4.355 4.170 -0.098 0.000 0.320 687 I C 0.402 176.647 176.117 0.214 0.000 1.276 687 I CA -0.287 61.091 61.300 0.131 0.000 1.164 687 I CB -0.619 37.458 38.000 0.129 0.000 1.009 687 I HN 0.219 nan 8.210 nan 0.000 0.431 688 T N -1.610 113.059 114.554 0.192 0.000 2.895 688 T HA 0.456 4.747 4.350 -0.098 0.000 0.283 688 T C -1.561 173.303 174.700 0.274 0.000 1.014 688 T CA -1.921 60.303 62.100 0.207 0.000 1.037 688 T CB 1.887 70.821 68.868 0.110 0.000 1.006 688 T HN -0.095 nan 8.240 nan 0.000 0.468 689 P HA -0.079 nan 4.420 nan 0.000 0.220 689 P C 1.767 179.265 177.300 0.329 0.000 1.148 689 P CA 0.934 64.226 63.100 0.321 0.000 0.803 689 P CB -0.315 31.518 31.700 0.221 0.000 0.782 690 V N -3.678 116.371 119.914 0.225 0.000 2.594 690 V HA -0.189 3.872 4.120 -0.098 0.000 0.253 690 V C 2.378 178.539 176.094 0.111 0.000 1.069 690 V CA 1.180 63.577 62.300 0.161 0.000 1.082 690 V CB -2.265 29.580 31.823 0.037 0.000 0.680 690 V HN -0.099 nan 8.190 nan 0.000 0.469 691 F N 1.665 121.576 119.950 -0.064 0.000 2.161 691 F HA -0.155 4.313 4.527 -0.099 0.000 0.300 691 F C 2.419 178.315 175.800 0.159 0.000 1.089 691 F CA 2.124 60.090 58.000 -0.055 0.000 1.282 691 F CB -0.217 38.639 39.000 -0.241 0.000 1.010 691 F HN 0.268 nan 8.300 nan 0.000 0.485 692 H N -0.878 118.521 119.070 0.549 0.000 2.533 692 H HA 0.107 4.604 4.556 -0.098 0.000 0.271 692 H C 0.203 175.768 175.328 0.395 0.000 1.000 692 H CA 0.179 56.504 56.048 0.462 0.000 1.149 692 H CB -0.144 29.869 29.762 0.417 0.000 1.375 692 H HN 0.259 nan 8.280 nan 0.000 0.582 693 Q N 1.921 121.988 119.800 0.444 0.000 2.340 693 Q HA 0.158 4.439 4.340 -0.098 0.000 0.259 693 Q C -0.577 175.648 176.000 0.374 0.000 0.964 693 Q CA -0.404 55.615 55.803 0.360 0.000 0.900 693 Q CB 0.767 29.684 28.738 0.299 0.000 1.228 693 Q HN 0.218 nan 8.270 nan 0.000 0.449 694 E N 3.489 123.861 120.200 0.285 0.000 2.392 694 E HA 0.230 4.521 4.350 -0.098 0.000 0.264 694 E C -0.498 176.230 176.600 0.213 0.000 1.024 694 E CA 0.375 56.901 56.400 0.210 0.000 0.903 694 E CB 0.759 30.570 29.700 0.185 0.000 0.963 694 E HN 0.607 nan 8.360 nan 0.000 0.432 695 M N 2.361 122.091 119.600 0.216 0.000 2.593 695 M HA 0.425 4.846 4.480 -0.098 0.000 0.290 695 M C -1.108 175.305 176.300 0.188 0.000 1.244 695 M CA -0.710 54.735 55.300 0.242 0.000 0.857 695 M CB 1.780 34.573 32.600 0.322 0.000 1.738 695 M HN 0.229 nan 8.290 nan 0.000 0.461 696 L N 1.531 122.880 121.223 0.211 0.000 2.333 696 L HA 0.512 4.793 4.340 -0.098 0.000 0.280 696 L C -0.621 176.341 176.870 0.155 0.000 1.004 696 L CA -0.434 54.533 54.840 0.211 0.000 0.820 696 L CB 1.718 43.956 42.059 0.298 0.000 1.247 696 L HN 0.709 nan 8.230 nan 0.000 0.416 697 N N 2.961 121.740 118.700 0.132 0.000 2.408 697 N HA 0.557 5.238 4.740 -0.098 0.000 0.280 697 N C -1.704 173.883 175.510 0.128 0.000 1.002 697 N CA -0.396 52.666 53.050 0.019 0.000 0.907 697 N CB 1.232 39.742 38.487 0.037 0.000 1.161 697 N HN 0.488 nan 8.380 nan 0.000 0.488 698 Y N 0.038 120.349 120.300 0.019 0.000 2.656 698 Y HA 0.475 4.966 4.550 -0.098 0.000 0.334 698 Y C -1.334 174.561 175.900 -0.008 0.000 1.179 698 Y CA -1.366 56.741 58.100 0.012 0.000 1.050 698 Y CB 0.773 39.254 38.460 0.036 0.000 1.308 698 Y HN 0.193 nan 8.280 nan 0.000 0.456 699 R N 2.428 123.030 120.500 0.170 0.000 2.294 699 R HA 0.689 4.970 4.340 -0.098 0.000 0.319 699 R C -1.357 175.004 176.300 0.102 0.000 0.984 699 R CA -0.708 55.431 56.100 0.065 0.000 0.861 699 R CB 1.581 31.897 30.300 0.026 0.000 1.104 699 R HN 0.697 nan 8.270 nan 0.000 0.451 700 L N 1.570 122.823 121.223 0.049 0.000 2.333 700 L HA 0.556 4.837 4.340 -0.098 0.000 0.269 700 L C 0.355 177.227 176.870 0.003 0.000 1.010 700 L CA -0.938 53.930 54.840 0.048 0.000 0.818 700 L CB 2.366 44.454 42.059 0.048 0.000 1.306 700 L HN 0.677 nan 8.230 nan 0.000 0.430 701 T N -1.308 113.256 114.554 0.017 0.000 2.912 701 T HA 0.603 4.894 4.350 -0.098 0.000 0.288 701 T C -2.694 172.037 174.700 0.051 0.000 1.030 701 T CA -2.254 59.847 62.100 0.002 0.000 1.020 701 T CB 1.681 70.554 68.868 0.009 0.000 1.056 701 T HN 0.188 nan 8.240 nan 0.000 0.480 702 P HA 0.308 nan 4.420 nan 0.000 0.268 702 P C -0.496 176.712 177.300 -0.153 0.000 1.208 702 P CA -0.112 62.935 63.100 -0.088 0.000 0.777 702 P CB 0.462 32.098 31.700 -0.107 0.000 0.875 703 S N 0.286 115.845 115.700 -0.234 0.000 2.625 703 S HA 0.644 5.055 4.470 -0.098 0.000 0.271 703 S C -1.425 172.951 174.600 -0.373 0.000 1.161 703 S CA -0.835 57.213 58.200 -0.253 0.000 0.820 703 S CB 0.779 63.906 63.200 -0.122 0.000 1.137 703 S HN 0.134 nan 8.310 nan 0.000 0.470 704 F N 1.335 121.231 119.950 -0.090 0.000 2.411 704 F HA 0.573 5.040 4.527 -0.100 0.000 0.352 704 F C 0.724 176.449 175.800 -0.126 0.000 1.123 704 F CA -0.321 57.633 58.000 -0.077 0.000 1.044 704 F CB 1.424 40.365 39.000 -0.098 0.000 1.135 704 F HN 0.492 nan 8.300 nan 0.000 0.461 705 E N 2.615 122.868 120.200 0.089 0.000 2.263 705 E HA 0.289 4.580 4.350 -0.098 0.000 0.264 705 E C -1.053 175.582 176.600 0.059 0.000 0.923 705 E CA -0.823 55.570 56.400 -0.011 0.000 0.802 705 E CB 2.035 31.741 29.700 0.010 0.000 1.228 705 E HN 0.533 nan 8.360 nan 0.000 0.417 706 Y N 0.840 121.147 120.300 0.011 0.000 2.300 706 Y HA 0.133 4.623 4.550 -0.100 0.000 0.328 706 Y C 0.977 176.863 175.900 -0.025 0.000 1.270 706 Y CA -0.309 57.784 58.100 -0.013 0.000 1.352 706 Y CB 1.103 39.543 38.460 -0.033 0.000 1.286 706 Y HN 0.317 nan 8.280 nan 0.000 0.536 707 Q N 1.515 121.386 119.800 0.118 0.000 2.391 707 Q HA 0.508 4.789 4.340 -0.098 0.000 0.279 707 Q C -3.146 172.795 176.000 -0.097 0.000 1.028 707 Q CA -2.420 53.387 55.803 0.006 0.000 0.836 707 Q CB 1.748 30.486 28.738 -0.000 0.000 1.414 707 Q HN 0.306 nan 8.270 nan 0.000 0.397 708 P HA 0.048 nan 4.420 nan 0.000 0.266 708 P C -0.883 176.188 177.300 -0.382 0.000 1.195 708 P CA 0.104 63.067 63.100 -0.228 0.000 0.768 708 P CB 0.403 31.994 31.700 -0.181 0.000 0.838 709 D N 3.992 124.043 120.400 -0.582 0.000 2.472 709 D HA -0.037 4.544 4.640 -0.098 0.000 0.237 709 D C -1.052 174.649 176.300 -0.997 0.000 1.141 709 D CA -0.790 52.597 54.000 -1.022 0.000 0.875 709 D CB 0.362 40.062 40.800 -1.833 0.000 1.192 709 D HN 0.287 nan 8.370 nan 0.000 0.450 710 P HA -0.135 nan 4.420 nan 0.000 0.218 710 P C 1.357 178.143 177.300 -0.857 0.000 1.149 710 P CA 1.138 63.660 63.100 -0.965 0.000 0.817 710 P CB -0.142 30.707 31.700 -1.418 0.000 0.785 711 W N 0.650 121.433 121.300 -0.862 0.000 2.721 711 W HA 0.108 4.706 4.660 -0.104 0.000 0.245 711 W C 0.829 177.343 176.519 -0.009 0.000 1.276 711 W CA 0.250 57.398 57.345 -0.328 0.000 1.342 711 W CB -1.902 27.521 29.460 -0.061 0.000 1.135 711 W HN -0.148 nan 8.180 nan 0.000 0.654 712 N N 0.083 118.690 118.700 -0.154 0.000 2.238 712 N HA 0.095 4.776 4.740 -0.098 0.000 0.222 712 N C 0.296 175.788 175.510 -0.030 0.000 1.133 712 N CA 0.766 53.805 53.050 -0.018 0.000 0.854 712 N CB 0.742 39.155 38.487 -0.124 0.000 1.041 712 N HN 0.197 nan 8.380 nan 0.000 0.510 713 T N -2.053 112.483 114.554 -0.029 0.000 3.123 713 T HA -0.008 4.283 4.350 -0.098 0.000 0.266 713 T C -0.077 174.661 174.700 0.063 0.000 0.873 713 T CA -0.298 61.797 62.100 -0.008 0.000 0.854 713 T CB 0.568 69.389 68.868 -0.077 0.000 1.254 713 T HN 0.193 nan 8.240 nan 0.000 0.570 714 H N 3.297 122.359 119.070 -0.013 0.000 2.803 714 H HA 0.408 4.907 4.556 -0.095 0.000 0.330 714 H C 0.002 175.369 175.328 0.065 0.000 1.057 714 H CA -0.289 55.751 56.048 -0.013 0.000 1.458 714 H CB 0.624 30.369 29.762 -0.029 0.000 1.470 714 H HN 0.081 nan 8.280 nan 0.000 0.560 715 V N 3.997 123.611 119.914 -0.500 0.000 2.288 715 V HA 0.259 4.320 4.120 -0.098 0.000 0.266 715 V C -0.153 175.607 176.094 -0.556 0.000 1.048 715 V CA -1.124 60.992 62.300 -0.308 0.000 0.842 715 V CB -0.949 30.787 31.823 -0.145 0.000 1.064 715 V HN 0.594 nan 8.190 nan 0.000 0.472 716 W N 0.000 121.039 121.300 -0.435 0.000 2.388 716 W HA 0.000 4.598 4.660 -0.103 0.000 0.303 716 W CA 0.000 57.207 57.345 -0.229 0.000 1.226 716 W CB 0.000 29.448 29.460 -0.020 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535