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 1p6j_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWK 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 0.000 176.231 176.300 -0.114 0.000 0.893 299 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 299 R CB 0.000 30.335 30.300 0.059 0.000 0.687 300 F N 3.822 123.825 119.950 0.088 0.000 2.480 300 F HA 0.577 5.106 4.527 0.004 0.000 0.329 300 F C -0.043 175.789 175.800 0.053 0.000 1.091 300 F CA -0.703 57.355 58.000 0.096 0.000 0.972 300 F CB 1.667 40.697 39.000 0.051 0.000 1.150 300 F HN 0.130 nan 8.300 nan 0.000 0.467 301 L N 4.011 125.346 121.223 0.187 0.000 2.376 301 L HA 0.455 4.797 4.340 0.004 0.000 0.275 301 L C -0.540 176.393 176.870 0.106 0.000 0.987 301 L CA -1.016 53.854 54.840 0.050 0.000 0.828 301 L CB 1.643 43.592 42.059 -0.183 0.000 1.249 301 L HN 0.428 nan 8.230 nan 0.000 0.409 302 K N 2.890 123.338 120.400 0.080 0.000 2.205 302 K HA 0.547 4.869 4.320 0.004 0.000 0.279 302 K C -0.752 175.876 176.600 0.047 0.000 1.027 302 K CA -0.525 55.799 56.287 0.061 0.000 0.932 302 K CB 2.562 35.075 32.500 0.022 0.000 1.032 302 K HN 0.218 nan 8.250 nan 0.000 0.466 303 V N 3.186 123.112 119.914 0.020 0.000 2.487 303 V HA 0.313 4.435 4.120 0.004 0.000 0.298 303 V C -0.252 175.793 176.094 -0.081 0.000 1.028 303 V CA -0.815 61.485 62.300 -0.000 0.000 0.860 303 V CB 1.968 33.793 31.823 0.003 0.000 0.991 303 V HN 0.644 nan 8.190 nan 0.000 0.427 304 K N 4.125 124.483 120.400 -0.070 0.000 2.259 304 K HA 0.456 4.779 4.320 0.004 0.000 0.249 304 K C -0.711 175.803 176.600 -0.143 0.000 0.942 304 K CA -0.737 55.429 56.287 -0.202 0.000 0.816 304 K CB 1.541 33.786 32.500 -0.426 0.000 1.155 304 K HN 0.659 nan 8.250 nan 0.000 0.428 305 N N 3.965 122.570 118.700 -0.158 0.000 2.469 305 N HA 0.103 4.845 4.740 0.004 0.000 0.253 305 N C -0.373 175.113 175.510 -0.039 0.000 0.970 305 N CA -0.355 52.707 53.050 0.019 0.000 0.940 305 N CB 0.461 38.968 38.487 0.034 0.000 1.128 305 N HN 0.646 nan 8.380 nan 0.000 0.503 306 W N 2.049 123.419 121.300 0.117 0.000 2.961 306 W HA 0.095 4.757 4.660 0.003 0.000 0.240 306 W C 1.905 178.467 176.519 0.072 0.000 1.305 306 W CA -0.118 57.288 57.345 0.102 0.000 1.465 306 W CB 0.259 29.800 29.460 0.136 0.000 1.135 306 W HN 0.657 nan 8.180 nan 0.000 0.688 307 E N -0.392 119.927 120.200 0.198 0.000 2.244 307 E HA -0.089 4.263 4.350 0.004 0.000 0.196 307 E C 1.948 178.556 176.600 0.013 0.000 0.939 307 E CA 1.568 57.987 56.400 0.031 0.000 0.884 307 E CB 0.189 29.831 29.700 -0.096 0.000 0.850 307 E HN 0.182 nan 8.360 nan 0.000 0.481 308 T N -2.905 111.657 114.554 0.013 0.000 2.985 308 T HA 0.134 4.486 4.350 0.004 0.000 0.254 308 T C 0.455 175.124 174.700 -0.052 0.000 1.021 308 T CA 0.323 62.413 62.100 -0.017 0.000 0.957 308 T CB 0.344 69.205 68.868 -0.012 0.000 1.047 308 T HN 0.073 nan 8.240 nan 0.000 0.511 309 D N 0.260 120.605 120.400 -0.092 0.000 3.046 309 D HA -0.125 4.518 4.640 0.004 0.000 0.210 309 D C -0.254 175.952 176.300 -0.158 0.000 1.124 309 D CA 0.493 54.395 54.000 -0.163 0.000 0.986 309 D CB -1.657 39.072 40.800 -0.119 0.000 1.118 309 D HN 0.410 nan 8.370 nan 0.000 0.416 310 V N 1.746 121.587 119.914 -0.122 0.000 2.479 310 V HA 0.124 4.246 4.120 0.004 0.000 0.281 310 V C 0.869 176.874 176.094 -0.148 0.000 1.031 310 V CA -0.013 62.218 62.300 -0.114 0.000 1.038 310 V CB 1.523 33.293 31.823 -0.089 0.000 0.981 310 V HN -0.076 nan 8.190 nan 0.000 0.478 311 V N 7.302 127.132 119.914 -0.141 0.000 2.472 311 V HA 0.514 4.636 4.120 0.004 0.000 0.290 311 V C 0.007 176.025 176.094 -0.127 0.000 1.037 311 V CA -0.493 61.721 62.300 -0.144 0.000 0.908 311 V CB 1.619 33.366 31.823 -0.127 0.000 0.985 311 V HN 0.622 nan 8.190 nan 0.000 0.454 312 L N 3.253 124.383 121.223 -0.156 0.000 2.341 312 L HA 0.672 5.015 4.340 0.004 0.000 0.267 312 L C -0.113 176.776 176.870 0.031 0.000 1.009 312 L CA -0.447 54.300 54.840 -0.155 0.000 0.819 312 L CB 2.556 44.273 42.059 -0.569 0.000 1.323 312 L HN 0.541 nan 8.230 nan 0.000 0.425 313 T N 0.122 114.794 114.554 0.197 0.000 2.779 313 T HA 0.242 4.595 4.350 0.004 0.000 0.280 313 T C -0.908 174.023 174.700 0.385 0.000 0.987 313 T CA -0.458 61.806 62.100 0.274 0.000 0.966 313 T CB 1.493 70.501 68.868 0.233 0.000 0.933 313 T HN 0.435 nan 8.240 nan 0.000 0.442 314 D N 2.009 122.602 120.400 0.321 0.000 2.256 314 D HA 0.292 4.934 4.640 0.004 0.000 0.240 314 D C 0.686 177.086 176.300 0.168 0.000 1.062 314 D CA -0.421 53.686 54.000 0.178 0.000 0.832 314 D CB 1.716 42.612 40.800 0.160 0.000 1.135 314 D HN 0.630 nan 8.370 nan 0.000 0.484 315 T N 0.892 115.476 114.554 0.049 0.000 2.958 315 T HA 0.060 4.412 4.350 0.004 0.000 0.256 315 T C 2.017 176.592 174.700 -0.209 0.000 0.983 315 T CA -0.284 61.749 62.100 -0.112 0.000 0.924 315 T CB 0.041 68.782 68.868 -0.212 0.000 1.136 315 T HN 0.342 nan 8.240 nan 0.000 0.506 316 L N 2.415 123.567 121.223 -0.119 0.000 2.127 316 L HA -0.164 4.178 4.340 0.004 0.000 0.211 316 L C 3.005 179.697 176.870 -0.296 0.000 1.089 316 L CA 2.034 56.791 54.840 -0.139 0.000 0.757 316 L CB -0.486 41.561 42.059 -0.020 0.000 0.899 316 L HN 0.567 nan 8.230 nan 0.000 0.434 317 H N -0.502 118.187 119.070 -0.636 0.000 2.518 317 H HA -0.185 4.373 4.556 0.004 0.000 0.292 317 H C 1.943 176.956 175.328 -0.525 0.000 1.068 317 H CA 1.021 56.413 56.048 -1.094 0.000 1.275 317 H CB -0.807 28.316 29.762 -1.066 0.000 1.375 317 H HN 0.416 nan 8.280 nan 0.000 0.563 318 L N 0.325 120.995 121.223 -0.923 0.000 2.362 318 L HA -0.070 4.272 4.340 0.004 0.000 0.219 318 L C 1.837 178.499 176.870 -0.348 0.000 1.134 318 L CA 1.102 55.551 54.840 -0.651 0.000 0.807 318 L CB -0.164 41.548 42.059 -0.579 0.000 0.927 318 L HN 0.171 nan 8.230 nan 0.000 0.447 319 K N -0.753 119.479 120.400 -0.281 0.000 2.397 319 K HA 0.103 4.425 4.320 0.004 0.000 0.202 319 K C 0.612 177.158 176.600 -0.091 0.000 1.022 319 K CA -0.176 56.020 56.287 -0.152 0.000 1.141 319 K CB 0.610 33.045 32.500 -0.110 0.000 0.857 319 K HN -0.009 nan 8.250 nan 0.000 0.514 320 S N 0.221 115.848 115.700 -0.122 0.000 2.523 320 S HA 0.085 4.558 4.470 0.004 0.000 0.275 320 S C 0.868 175.456 174.600 -0.020 0.000 1.281 320 S CA -0.144 58.042 58.200 -0.023 0.000 1.050 320 S CB 1.230 64.416 63.200 -0.023 0.000 0.937 320 S HN 0.233 nan 8.310 nan 0.000 0.492 321 T N 4.584 119.144 114.554 0.011 0.000 3.058 321 T HA 0.329 4.681 4.350 0.004 0.000 0.247 321 T C 0.495 175.205 174.700 0.016 0.000 0.987 321 T CA -0.097 62.006 62.100 0.004 0.000 1.062 321 T CB -0.337 68.534 68.868 0.004 0.000 1.048 321 T HN 0.587 nan 8.240 nan 0.000 0.468 322 L N 2.673 123.912 121.223 0.027 0.000 2.467 322 L HA 0.332 4.674 4.340 0.004 0.000 0.270 322 L C 0.541 177.432 176.870 0.035 0.000 1.205 322 L CA -0.210 54.646 54.840 0.026 0.000 0.828 322 L CB 0.306 42.378 42.059 0.023 0.000 1.101 322 L HN 0.346 nan 8.230 nan 0.000 0.479 323 E N -0.083 120.135 120.200 0.031 0.000 2.371 323 E HA 0.071 4.423 4.350 0.004 0.000 0.257 323 E C 0.549 177.174 176.600 0.042 0.000 1.134 323 E CA 0.231 56.652 56.400 0.035 0.000 0.919 323 E CB 1.034 30.751 29.700 0.029 0.000 1.025 323 E HN 0.737 nan 8.360 nan 0.000 0.438 324 T N -2.106 112.477 114.554 0.047 0.000 3.000 324 T HA 0.282 4.635 4.350 0.004 0.000 0.248 324 T C 1.315 176.044 174.700 0.047 0.000 1.034 324 T CA 0.418 62.549 62.100 0.052 0.000 1.060 324 T CB 0.447 69.354 68.868 0.065 0.000 0.983 324 T HN 0.732 nan 8.240 nan 0.000 0.482 325 G N 0.434 109.260 108.800 0.043 0.000 2.278 325 G HA2 -0.194 3.769 3.960 0.004 0.000 0.210 325 G HA3 -0.194 3.769 3.960 0.004 0.000 0.210 325 G C 0.291 175.217 174.900 0.042 0.000 1.000 325 G CA -0.262 44.864 45.100 0.043 0.000 0.635 325 G HN 0.738 nan 8.290 nan 0.000 0.495 326 C N 1.937 121.262 119.300 0.043 0.000 2.500 326 C HA 0.849 5.312 4.460 0.004 0.000 0.367 326 C C 1.166 176.175 174.990 0.032 0.000 1.283 326 C CA 0.652 59.694 59.018 0.039 0.000 2.456 326 C CB 0.862 28.625 27.740 0.038 0.000 2.457 326 C HN 0.970 nan 8.230 nan 0.000 0.632 327 T N -1.899 112.672 114.554 0.028 0.000 2.693 327 T HA 0.379 4.731 4.350 0.004 0.000 0.278 327 T C 0.309 174.994 174.700 -0.025 0.000 0.994 327 T CA -0.566 61.542 62.100 0.014 0.000 1.033 327 T CB 0.997 69.891 68.868 0.045 0.000 1.342 327 T HN 0.656 nan 8.240 nan 0.000 0.538 328 E N -0.413 119.727 120.200 -0.100 0.000 2.482 328 E HA -0.020 4.333 4.350 0.004 0.000 0.196 328 E C 0.853 177.272 176.600 -0.302 0.000 1.047 328 E CA 0.427 56.699 56.400 -0.213 0.000 0.869 328 E CB -0.041 29.479 29.700 -0.300 0.000 0.836 328 E HN 0.517 nan 8.360 nan 0.000 0.520 329 H N -0.755 118.323 119.070 0.012 0.000 2.755 329 H HA 0.371 4.929 4.556 0.004 0.000 0.273 329 H C 0.124 175.458 175.328 0.010 0.000 1.055 329 H CA 0.137 56.191 56.048 0.010 0.000 1.191 329 H CB 1.377 31.145 29.762 0.010 0.000 1.536 329 H HN 0.069 nan 8.280 nan 0.000 0.529 330 I N 0.355 120.986 120.570 0.102 0.000 2.787 330 I HA 0.189 4.361 4.170 0.004 0.000 0.294 330 I C -1.306 174.837 176.117 0.045 0.000 1.365 330 I CA -0.708 60.633 61.300 0.069 0.000 1.029 330 I CB 2.183 40.225 38.000 0.070 0.000 1.313 330 I HN 0.007 nan 8.210 nan 0.000 0.431 331 C N 7.765 127.086 119.300 0.035 0.000 2.303 331 C HA 0.569 5.032 4.460 0.004 0.000 0.326 331 C C 0.705 175.718 174.990 0.038 0.000 1.285 331 C CA -0.499 58.538 59.018 0.031 0.000 1.675 331 C CB 0.623 28.374 27.740 0.018 0.000 2.289 331 C HN 0.814 nan 8.230 nan 0.000 0.512 332 M N 4.925 124.553 119.600 0.046 0.000 2.673 332 M HA 0.198 4.680 4.480 0.004 0.000 0.334 332 M C 1.746 178.087 176.300 0.069 0.000 1.211 332 M CA 0.021 55.354 55.300 0.054 0.000 0.962 332 M CB 0.022 32.654 32.600 0.053 0.000 1.343 332 M HN 0.993 nan 8.290 nan 0.000 0.511 333 G N 1.333 110.174 108.800 0.068 0.000 2.479 333 G HA2 -0.210 3.753 3.960 0.004 0.000 0.220 333 G HA3 -0.210 3.753 3.960 0.004 0.000 0.220 333 G C 1.403 176.382 174.900 0.131 0.000 1.115 333 G CA 1.470 46.625 45.100 0.092 0.000 0.757 333 G HN 0.585 nan 8.290 nan 0.000 0.560 334 S N -0.354 115.417 115.700 0.118 0.000 2.557 334 S HA 0.369 4.842 4.470 0.004 0.000 0.223 334 S C 0.562 175.249 174.600 0.144 0.000 0.969 334 S CA -0.646 57.642 58.200 0.145 0.000 0.927 334 S CB 0.110 63.376 63.200 0.109 0.000 0.806 334 S HN 0.002 nan 8.310 nan 0.000 0.489 335 I N 2.586 123.231 120.570 0.125 0.000 2.416 335 I HA 0.239 4.411 4.170 0.004 0.000 0.288 335 I C 1.430 177.633 176.117 0.144 0.000 1.051 335 I CA -0.226 61.140 61.300 0.110 0.000 1.375 335 I CB 0.551 38.598 38.000 0.080 0.000 1.407 335 I HN 0.292 nan 8.210 nan 0.000 0.516 336 M N 7.174 126.862 119.600 0.146 0.000 2.065 336 M HA -0.075 4.408 4.480 0.004 0.000 0.259 336 M C 0.443 176.796 176.300 0.090 0.000 1.071 336 M CA 2.152 57.558 55.300 0.177 0.000 1.109 336 M CB 0.045 32.720 32.600 0.125 0.000 1.313 336 M HN 0.449 nan 8.290 nan 0.000 0.408 337 L N 1.703 122.944 121.223 0.031 0.000 2.387 337 L HA 0.391 4.734 4.340 0.004 0.000 0.259 337 L C -1.905 174.994 176.870 0.049 0.000 1.050 337 L CA -1.779 53.067 54.840 0.011 0.000 0.922 337 L CB 0.081 42.094 42.059 -0.077 0.000 1.280 337 L HN 0.245 nan 8.230 nan 0.000 0.449 349 R N 2.906 123.406 120.500 -0.001 0.000 2.615 349 R HA 0.589 4.931 4.340 0.004 0.000 0.270 349 R C 0.149 176.461 176.300 0.019 0.000 1.081 349 R CA -0.012 56.094 56.100 0.009 0.000 1.154 349 R CB 1.263 31.570 30.300 0.011 0.000 1.063 349 R HN 0.733 nan 8.270 nan 0.000 0.519 350 T N 1.726 116.295 114.554 0.025 0.000 2.934 350 T HA 0.145 4.498 4.350 0.004 0.000 0.283 350 T C 1.174 175.900 174.700 0.043 0.000 1.005 350 T CA -0.702 61.416 62.100 0.029 0.000 1.041 350 T CB 1.395 70.278 68.868 0.025 0.000 1.042 350 T HN 0.420 nan 8.240 nan 0.000 0.505 351 K N 0.904 121.330 120.400 0.044 0.000 2.113 351 K HA -0.210 4.112 4.320 0.004 0.000 0.208 351 K C 1.731 178.372 176.600 0.068 0.000 1.047 351 K CA 1.742 58.064 56.287 0.058 0.000 0.928 351 K CB -0.102 32.421 32.500 0.038 0.000 0.716 351 K HN 0.612 nan 8.250 nan 0.000 0.446 352 D N 1.506 121.937 120.400 0.051 0.000 2.120 352 D HA -0.203 4.440 4.640 0.004 0.000 0.191 352 D C 1.673 178.015 176.300 0.069 0.000 0.994 352 D CA 1.601 55.633 54.000 0.053 0.000 0.838 352 D CB -0.063 40.758 40.800 0.036 0.000 0.976 352 D HN 0.159 nan 8.370 nan 0.000 0.447 353 Q N 0.014 119.847 119.800 0.055 0.000 2.344 353 Q HA -0.015 4.327 4.340 0.004 0.000 0.212 353 Q C 1.379 177.416 176.000 0.062 0.000 0.943 353 Q CA 0.179 56.013 55.803 0.052 0.000 0.955 353 Q CB 0.276 29.035 28.738 0.035 0.000 1.000 353 Q HN 0.416 nan 8.270 nan 0.000 0.488 354 L N -0.729 120.548 121.223 0.090 0.000 2.347 354 L HA 0.203 4.546 4.340 0.004 0.000 0.196 354 L C 1.856 178.792 176.870 0.110 0.000 1.072 354 L CA 0.850 55.755 54.840 0.108 0.000 0.817 354 L CB -0.677 41.461 42.059 0.133 0.000 1.029 354 L HN 0.110 nan 8.230 nan 0.000 0.478 355 F N 2.519 122.469 119.950 -0.000 0.000 2.126 355 F HA -0.062 4.467 4.527 0.004 0.000 0.299 355 F C -0.663 175.131 175.800 -0.011 0.000 1.096 355 F CA 1.772 59.749 58.000 -0.038 0.000 1.255 355 F CB -1.403 37.569 39.000 -0.047 0.000 0.997 355 F HN 0.173 nan 8.300 nan 0.000 0.479 356 P HA -0.192 nan 4.420 nan 0.000 0.217 356 P C 2.118 179.350 177.300 -0.114 0.000 1.150 356 P CA 1.695 64.744 63.100 -0.085 0.000 0.832 356 P CB -0.222 31.494 31.700 0.027 0.000 0.787 357 L N -0.631 120.562 121.223 -0.050 0.000 2.093 357 L HA -0.114 4.229 4.340 0.004 0.000 0.208 357 L C 2.816 179.685 176.870 -0.002 0.000 1.085 357 L CA 1.514 56.352 54.840 -0.005 0.000 0.755 357 L CB -1.103 40.973 42.059 0.028 0.000 0.904 357 L HN -0.043 nan 8.230 nan 0.000 0.435 358 A N 0.068 122.830 122.820 -0.097 0.000 1.898 358 A HA -0.234 4.089 4.320 0.004 0.000 0.216 358 A C 2.389 179.859 177.584 -0.191 0.000 1.181 358 A CA 1.775 53.738 52.037 -0.123 0.000 0.620 358 A CB -0.382 18.358 19.000 -0.432 0.000 0.819 358 A HN 0.297 nan 8.150 nan 0.000 0.442 359 K N -0.114 119.999 120.400 -0.479 0.000 2.026 359 K HA -0.196 4.126 4.320 0.004 0.000 0.208 359 K C 1.938 178.489 176.600 -0.081 0.000 1.048 359 K CA 1.699 57.753 56.287 -0.387 0.000 0.929 359 K CB -0.204 31.977 32.500 -0.532 0.000 0.713 359 K HN 0.619 nan 8.250 nan 0.000 0.439 360 E N -0.245 119.934 120.200 -0.035 0.000 2.038 360 E HA -0.232 4.121 4.350 0.004 0.000 0.195 360 E C 1.891 178.553 176.600 0.105 0.000 1.000 360 E CA 1.624 58.052 56.400 0.045 0.000 0.803 360 E CB -0.274 29.457 29.700 0.050 0.000 0.750 360 E HN 0.309 nan 8.360 nan 0.000 0.448 361 F N 1.533 121.490 119.950 0.012 0.000 2.069 361 F HA -0.197 4.332 4.527 0.004 0.000 0.298 361 F C 2.005 177.853 175.800 0.080 0.000 1.113 361 F CA 1.397 59.432 58.000 0.058 0.000 1.214 361 F CB -0.305 38.740 39.000 0.075 0.000 0.978 361 F HN -0.081 nan 8.300 nan 0.000 0.474 362 L N -0.088 121.124 121.223 -0.019 0.000 2.083 362 L HA -0.227 4.115 4.340 0.004 0.000 0.209 362 L C 2.135 179.002 176.870 -0.004 0.000 1.083 362 L CA 1.418 56.245 54.840 -0.023 0.000 0.752 362 L CB -0.860 41.302 42.059 0.172 0.000 0.899 362 L HN 0.105 nan 8.230 nan 0.000 0.433 363 D N -0.324 120.116 120.400 0.067 0.000 2.117 363 D HA -0.185 4.458 4.640 0.004 0.000 0.197 363 D C 2.306 178.617 176.300 0.018 0.000 0.987 363 D CA 1.035 55.138 54.000 0.170 0.000 0.829 363 D CB -0.097 40.894 40.800 0.319 0.000 0.961 363 D HN 0.375 nan 8.370 nan 0.000 0.460 364 Q N -0.816 118.926 119.800 -0.096 0.000 2.084 364 Q HA -0.187 4.155 4.340 0.004 0.000 0.202 364 Q C 2.042 177.815 176.000 -0.379 0.000 0.978 364 Q CA 1.058 56.761 55.803 -0.166 0.000 0.844 364 Q CB -0.189 28.493 28.738 -0.093 0.000 0.898 364 Q HN 0.384 nan 8.270 nan 0.000 0.426 365 Y N -0.156 119.667 120.300 -0.794 0.000 2.114 365 Y HA -0.275 4.277 4.550 0.004 0.000 0.284 365 Y C 1.660 177.058 175.900 -0.835 0.000 1.143 365 Y CA 1.555 58.925 58.100 -1.217 0.000 1.135 365 Y CB -0.460 37.209 38.460 -1.319 0.000 0.980 365 Y HN 0.084 nan 8.280 nan 0.000 0.499 366 Y N -0.733 119.144 120.300 -0.706 0.000 2.352 366 Y HA -0.181 4.371 4.550 0.004 0.000 0.292 366 Y C 3.029 178.673 175.900 -0.426 0.000 1.136 366 Y CA 1.675 59.364 58.100 -0.685 0.000 1.227 366 Y CB -0.554 37.392 38.460 -0.857 0.000 0.991 366 Y HN 0.237 nan 8.280 nan 0.000 0.545 367 S N -0.694 114.903 115.700 -0.173 0.000 2.406 367 S HA -0.168 4.304 4.470 0.004 0.000 0.228 367 S C 2.312 176.798 174.600 -0.189 0.000 1.020 367 S CA 1.244 59.384 58.200 -0.099 0.000 0.965 367 S CB -0.565 62.556 63.200 -0.133 0.000 0.798 367 S HN 0.562 nan 8.310 nan 0.000 0.488 368 S N 2.114 117.624 115.700 -0.318 0.000 2.402 368 S HA -0.031 4.442 4.470 0.004 0.000 0.229 368 S C 1.694 176.142 174.600 -0.254 0.000 1.021 368 S CA 0.977 59.034 58.200 -0.239 0.000 0.974 368 S CB -0.946 62.109 63.200 -0.241 0.000 0.800 368 S HN 0.808 nan 8.310 nan 0.000 0.484 369 I N -2.510 117.801 120.570 -0.432 0.000 3.810 369 I HA 0.369 4.542 4.170 0.004 0.000 0.322 369 I C -0.404 175.600 176.117 -0.188 0.000 1.288 369 I CA -0.482 60.618 61.300 -0.335 0.000 1.143 369 I CB -0.252 37.441 38.000 -0.512 0.000 1.012 369 I HN -0.106 nan 8.210 nan 0.000 0.423 370 K N 1.956 122.275 120.400 -0.135 0.000 3.150 370 K HA -0.154 4.168 4.320 0.004 0.000 0.267 370 K C -0.090 176.505 176.600 -0.008 0.000 1.028 370 K CA 0.454 56.711 56.287 -0.050 0.000 0.753 370 K CB -1.694 30.783 32.500 -0.038 0.000 1.288 370 K HN 0.581 nan 8.250 nan 0.000 0.473 371 R N -0.227 120.282 120.500 0.016 0.000 2.642 371 R HA 0.180 4.522 4.340 0.004 0.000 0.435 371 R C 0.005 176.393 176.300 0.145 0.000 1.046 371 R CA -0.498 55.656 56.100 0.090 0.000 1.103 371 R CB -0.035 30.349 30.300 0.140 0.000 1.425 371 R HN 0.171 nan 8.270 nan 0.000 0.586 372 F N 1.269 121.225 119.950 0.010 0.000 2.538 372 F HA 0.286 4.816 4.527 0.004 0.000 0.371 372 F C 1.447 177.340 175.800 0.155 0.000 1.087 372 F CA 1.785 59.837 58.000 0.087 0.000 1.250 372 F CB 0.731 39.744 39.000 0.021 0.000 1.110 372 F HN 0.534 nan 8.300 nan 0.000 0.570 373 G N 3.068 111.669 108.800 -0.331 0.000 2.205 373 G HA2 -0.306 3.657 3.960 0.004 0.000 0.261 373 G HA3 -0.306 3.657 3.960 0.004 0.000 0.261 373 G C 0.384 175.175 174.900 -0.181 0.000 0.980 373 G CA 0.344 45.233 45.100 -0.352 0.000 0.632 373 G HN 1.201 nan 8.290 nan 0.000 0.533 374 S N -0.329 115.318 115.700 -0.087 0.000 2.596 374 S HA 0.415 4.887 4.470 0.004 0.000 0.260 374 S C 1.391 175.916 174.600 -0.124 0.000 1.336 374 S CA 0.744 58.905 58.200 -0.065 0.000 0.993 374 S CB 1.536 64.734 63.200 -0.004 0.000 0.923 374 S HN 0.494 nan 8.310 nan 0.000 0.567 375 K N 0.552 120.899 120.400 -0.088 0.000 2.097 375 K HA -0.081 4.241 4.320 0.004 0.000 0.205 375 K C 2.275 178.807 176.600 -0.114 0.000 1.050 375 K CA 1.150 57.377 56.287 -0.100 0.000 0.938 375 K CB -0.855 31.609 32.500 -0.060 0.000 0.718 375 K HN 0.760 nan 8.250 nan 0.000 0.442 376 A N 0.867 123.639 122.820 -0.080 0.000 1.908 376 A HA -0.236 4.086 4.320 0.004 0.000 0.218 376 A C 2.016 179.430 177.584 -0.284 0.000 1.181 376 A CA 1.957 53.956 52.037 -0.063 0.000 0.627 376 A CB -0.958 18.092 19.000 0.084 0.000 0.818 376 A HN 0.538 nan 8.150 nan 0.000 0.445 377 H N -0.353 118.293 119.070 -0.707 0.000 2.353 377 H HA -0.071 4.487 4.556 0.004 0.000 0.300 377 H C 1.896 176.846 175.328 -0.631 0.000 1.090 377 H CA 2.165 57.467 56.048 -1.243 0.000 1.327 377 H CB -0.259 28.914 29.762 -0.980 0.000 1.383 377 H HN 0.307 nan 8.280 nan 0.000 0.508 378 M N 0.313 119.641 119.600 -0.454 0.000 2.132 378 M HA -0.107 4.376 4.480 0.004 0.000 0.263 378 M C 1.663 177.834 176.300 -0.215 0.000 1.065 378 M CA 1.180 56.249 55.300 -0.384 0.000 1.122 378 M CB -0.664 31.755 32.600 -0.302 0.000 1.365 378 M HN 0.267 nan 8.290 nan 0.000 0.411 379 D N -0.093 120.212 120.400 -0.158 0.000 2.117 379 D HA -0.156 4.486 4.640 0.004 0.000 0.197 379 D C 2.078 178.351 176.300 -0.045 0.000 0.987 379 D CA 1.131 55.082 54.000 -0.082 0.000 0.829 379 D CB -0.326 40.444 40.800 -0.050 0.000 0.961 379 D HN 0.142 nan 8.370 nan 0.000 0.460 380 R N 0.982 121.456 120.500 -0.043 0.000 2.091 380 R HA -0.053 4.289 4.340 0.004 0.000 0.238 380 R C 2.369 178.699 176.300 0.050 0.000 1.136 380 R CA 0.954 57.081 56.100 0.045 0.000 0.959 380 R CB -0.883 29.496 30.300 0.131 0.000 0.856 380 R HN 0.192 nan 8.270 nan 0.000 0.437 381 L N 0.086 121.314 121.223 0.009 0.000 2.042 381 L HA -0.180 4.163 4.340 0.004 0.000 0.210 381 L C 2.561 179.503 176.870 0.120 0.000 1.076 381 L CA 2.058 56.947 54.840 0.083 0.000 0.749 381 L CB -0.560 41.509 42.059 0.016 0.000 0.893 381 L HN 0.437 nan 8.230 nan 0.000 0.432 382 E N 0.217 120.424 120.200 0.013 0.000 2.072 382 E HA -0.278 4.074 4.350 0.004 0.000 0.191 382 E C 2.078 178.671 176.600 -0.011 0.000 0.985 382 E CA 1.268 57.652 56.400 -0.027 0.000 0.801 382 E CB 0.051 29.719 29.700 -0.053 0.000 0.750 382 E HN 0.408 nan 8.360 nan 0.000 0.452 383 E N -0.106 120.102 120.200 0.013 0.000 2.038 383 E HA -0.206 4.147 4.350 0.004 0.000 0.195 383 E C 2.104 178.730 176.600 0.043 0.000 1.000 383 E CA 1.692 58.109 56.400 0.029 0.000 0.803 383 E CB 0.082 29.811 29.700 0.050 0.000 0.750 383 E HN 0.176 nan 8.360 nan 0.000 0.448 384 V N 1.428 121.378 119.914 0.059 0.000 2.343 384 V HA -0.262 3.860 4.120 0.004 0.000 0.247 384 V C 2.290 178.415 176.094 0.050 0.000 1.051 384 V CA 2.025 64.338 62.300 0.021 0.000 1.036 384 V CB -0.870 30.885 31.823 -0.113 0.000 0.654 384 V HN 0.368 nan 8.190 nan 0.000 0.451 385 N N 0.562 119.310 118.700 0.080 0.000 2.043 385 N HA -0.213 4.529 4.740 0.004 0.000 0.193 385 N C 1.798 177.221 175.510 -0.146 0.000 1.037 385 N CA 1.822 54.744 53.050 -0.214 0.000 0.851 385 N CB -0.215 37.922 38.487 -0.583 0.000 1.027 385 N HN 0.436 nan 8.380 nan 0.000 0.422 386 K N 0.164 120.509 120.400 -0.091 0.000 2.063 386 K HA -0.171 4.151 4.320 0.004 0.000 0.208 386 K C 2.025 178.616 176.600 -0.015 0.000 1.048 386 K CA 1.324 57.576 56.287 -0.058 0.000 0.928 386 K CB -0.203 32.275 32.500 -0.038 0.000 0.713 386 K HN 0.379 nan 8.250 nan 0.000 0.442 387 E N 0.935 121.148 120.200 0.021 0.000 2.058 387 E HA -0.197 4.155 4.350 0.004 0.000 0.194 387 E C 2.031 178.674 176.600 0.072 0.000 0.997 387 E CA 1.139 57.576 56.400 0.063 0.000 0.801 387 E CB -0.015 29.756 29.700 0.119 0.000 0.746 387 E HN 0.238 nan 8.360 nan 0.000 0.450 388 I N 0.650 121.266 120.570 0.076 0.000 2.142 388 I HA -0.279 3.893 4.170 0.004 0.000 0.240 388 I C 2.640 178.781 176.117 0.039 0.000 1.078 388 I CA 1.479 62.833 61.300 0.089 0.000 1.343 388 I CB -0.347 37.718 38.000 0.108 0.000 1.046 388 I HN 0.203 nan 8.210 nan 0.000 0.405 389 E N 0.361 120.557 120.200 -0.008 0.000 2.153 389 E HA -0.248 4.104 4.350 0.004 0.000 0.194 389 E C 2.218 178.813 176.600 -0.008 0.000 0.988 389 E CA 1.507 57.892 56.400 -0.024 0.000 0.811 389 E CB 0.033 29.695 29.700 -0.064 0.000 0.746 389 E HN 0.331 nan 8.360 nan 0.000 0.466 390 S N -1.161 114.538 115.700 -0.001 0.000 2.425 390 S HA -0.062 4.411 4.470 0.004 0.000 0.225 390 S C 1.828 176.437 174.600 0.015 0.000 1.024 390 S CA 1.488 59.691 58.200 0.005 0.000 0.951 390 S CB 0.015 63.219 63.200 0.006 0.000 0.796 390 S HN 0.473 nan 8.310 nan 0.000 0.498 391 T N -3.582 110.989 114.554 0.029 0.000 3.058 391 T HA 0.403 4.755 4.350 0.004 0.000 0.278 391 T C 0.630 175.351 174.700 0.034 0.000 0.974 391 T CA 0.726 62.844 62.100 0.030 0.000 0.893 391 T CB 0.123 69.013 68.868 0.036 0.000 1.138 391 T HN 0.210 nan 8.240 nan 0.000 0.529 392 S N -0.509 115.217 115.700 0.044 0.000 2.857 392 S HA -0.145 4.327 4.470 0.004 0.000 0.268 392 S C 0.286 174.931 174.600 0.075 0.000 1.297 392 S CA 1.508 59.737 58.200 0.049 0.000 1.280 392 S CB -1.837 61.380 63.200 0.028 0.000 1.562 392 S HN 1.028 nan 8.310 nan 0.000 0.661 393 T N -1.013 113.603 114.554 0.103 0.000 2.630 393 T HA 0.683 5.035 4.350 0.004 0.000 0.300 393 T C -2.088 172.771 174.700 0.264 0.000 1.261 393 T CA 0.049 62.238 62.100 0.149 0.000 1.060 393 T CB 1.379 70.261 68.868 0.024 0.000 1.670 393 T HN 0.778 nan 8.240 nan 0.000 0.473 394 Y N -0.605 119.700 120.300 0.009 0.000 2.713 394 Y HA 0.775 5.327 4.550 0.004 0.000 0.335 394 Y C -1.681 174.230 175.900 0.019 0.000 1.222 394 Y CA -1.243 56.874 58.100 0.028 0.000 1.061 394 Y CB 0.951 39.447 38.460 0.061 0.000 1.314 394 Y HN 0.370 nan 8.280 nan 0.000 0.453 395 Q N 2.527 122.358 119.800 0.052 0.000 2.316 395 Q HA 0.482 4.824 4.340 0.004 0.000 0.264 395 Q C -0.867 175.158 176.000 0.041 0.000 0.987 395 Q CA -0.757 55.022 55.803 -0.040 0.000 0.852 395 Q CB 2.764 31.516 28.738 0.023 0.000 1.287 395 Q HN 0.802 nan 8.270 nan 0.000 0.448 396 L N 2.101 123.306 121.223 -0.031 0.000 2.417 396 L HA 0.243 4.585 4.340 0.004 0.000 0.268 396 L C 0.881 177.777 176.870 0.043 0.000 1.158 396 L CA -0.308 54.565 54.840 0.055 0.000 0.819 396 L CB 0.427 42.496 42.059 0.017 0.000 1.112 396 L HN 0.250 nan 8.230 nan 0.000 0.458 397 K N 1.340 121.763 120.400 0.039 0.000 2.138 397 K HA 0.079 4.401 4.320 0.004 0.000 0.251 397 K C 0.249 176.831 176.600 -0.031 0.000 1.015 397 K CA -0.606 55.686 56.287 0.008 0.000 0.917 397 K CB 0.753 33.253 32.500 -0.000 0.000 1.021 397 K HN 0.454 nan 8.250 nan 0.000 0.485 398 D N 0.893 121.278 120.400 -0.026 0.000 2.116 398 D HA -0.176 4.467 4.640 0.004 0.000 0.193 398 D C 1.845 178.116 176.300 -0.048 0.000 0.998 398 D CA 2.268 56.245 54.000 -0.039 0.000 0.836 398 D CB -0.384 40.402 40.800 -0.023 0.000 0.951 398 D HN 0.761 nan 8.370 nan 0.000 0.449 399 T N -0.994 113.533 114.554 -0.046 0.000 2.720 399 T HA -0.176 4.177 4.350 0.004 0.000 0.268 399 T C 1.740 176.359 174.700 -0.135 0.000 1.037 399 T CA 1.329 63.407 62.100 -0.037 0.000 1.144 399 T CB -0.454 68.423 68.868 0.015 0.000 0.864 399 T HN 0.255 nan 8.240 nan 0.000 0.444 400 E N 0.823 120.834 120.200 -0.314 0.000 2.106 400 E HA 0.019 4.371 4.350 0.004 0.000 0.192 400 E C 2.119 178.744 176.600 0.042 0.000 0.984 400 E CA 0.796 56.977 56.400 -0.364 0.000 0.806 400 E CB -0.284 29.257 29.700 -0.265 0.000 0.750 400 E HN 0.314 nan 8.360 nan 0.000 0.458 401 L N 1.142 122.346 121.223 -0.031 0.000 2.027 401 L HA -0.132 4.210 4.340 0.004 0.000 0.206 401 L C 2.054 178.893 176.870 -0.052 0.000 1.074 401 L CA 1.500 56.286 54.840 -0.090 0.000 0.745 401 L CB -0.198 41.763 42.059 -0.164 0.000 0.898 401 L HN 0.095 nan 8.230 nan 0.000 0.433 402 I N -1.700 118.865 120.570 -0.009 0.000 2.226 402 I HA -0.341 3.832 4.170 0.004 0.000 0.245 402 I C 2.386 178.588 176.117 0.142 0.000 1.100 402 I CA 1.662 62.976 61.300 0.024 0.000 1.374 402 I CB -0.472 37.542 38.000 0.022 0.000 1.057 402 I HN 0.356 nan 8.210 nan 0.000 0.413 403 Y N 1.643 122.006 120.300 0.106 0.000 2.181 403 Y HA -0.166 4.387 4.550 0.004 0.000 0.288 403 Y C 2.387 178.466 175.900 0.298 0.000 1.146 403 Y CA 1.645 59.890 58.100 0.242 0.000 1.164 403 Y CB -0.728 37.867 38.460 0.225 0.000 0.982 403 Y HN 0.071 nan 8.280 nan 0.000 0.515 404 G N -0.067 108.929 108.800 0.327 0.000 2.418 404 G HA2 -0.260 3.702 3.960 0.004 0.000 0.217 404 G HA3 -0.260 3.702 3.960 0.004 0.000 0.217 404 G C 1.800 176.672 174.900 -0.046 0.000 1.158 404 G CA 0.967 46.172 45.100 0.175 0.000 0.771 404 G HN 0.611 nan 8.290 nan 0.000 0.545 405 A N 0.851 123.630 122.820 -0.068 0.000 1.902 405 A HA 0.011 4.334 4.320 0.004 0.000 0.217 405 A C 2.309 179.914 177.584 0.035 0.000 1.181 405 A CA 1.921 53.902 52.037 -0.093 0.000 0.623 405 A CB -0.340 18.610 19.000 -0.083 0.000 0.818 405 A HN 0.371 nan 8.150 nan 0.000 0.443 406 K N -1.079 119.387 120.400 0.110 0.000 2.097 406 K HA -0.131 4.191 4.320 0.004 0.000 0.206 406 K C 1.902 178.553 176.600 0.084 0.000 1.049 406 K CA 1.410 57.835 56.287 0.230 0.000 0.933 406 K CB -0.327 32.341 32.500 0.279 0.000 0.717 406 K HN 0.641 nan 8.250 nan 0.000 0.442 407 H N -0.242 118.738 119.070 -0.150 0.000 2.462 407 H HA 0.051 4.610 4.556 0.004 0.000 0.292 407 H C 2.040 177.232 175.328 -0.226 0.000 1.049 407 H CA 0.906 56.764 56.048 -0.317 0.000 1.334 407 H CB 0.250 29.723 29.762 -0.481 0.000 1.404 407 H HN 0.237 nan 8.280 nan 0.000 0.544 408 A N 1.136 123.874 122.820 -0.136 0.000 1.933 408 A HA -0.186 4.136 4.320 0.004 0.000 0.218 408 A C 2.176 179.748 177.584 -0.019 0.000 1.175 408 A CA 1.157 53.007 52.037 -0.311 0.000 0.628 408 A CB -0.772 17.692 19.000 -0.894 0.000 0.814 408 A HN 0.497 nan 8.150 nan 0.000 0.444 409 W N 0.891 122.153 121.300 -0.064 0.000 2.379 409 W HA -0.073 4.589 4.660 0.004 0.000 0.307 409 W C 2.309 178.769 176.519 -0.099 0.000 1.200 409 W CA 1.370 58.726 57.345 0.018 0.000 1.297 409 W CB -0.687 28.784 29.460 0.018 0.000 1.140 409 W HN 0.351 nan 8.180 nan 0.000 0.507 410 R N 0.337 120.722 120.500 -0.192 0.000 2.127 410 R HA -0.182 4.160 4.340 0.004 0.000 0.238 410 R C 1.424 177.537 176.300 -0.312 0.000 1.134 410 R CA 1.777 57.533 56.100 -0.574 0.000 0.975 410 R CB -0.469 29.081 30.300 -1.250 0.000 0.865 410 R HN 0.100 nan 8.270 nan 0.000 0.447 411 N N 0.111 118.698 118.700 -0.187 0.000 2.398 411 N HA 0.028 4.770 4.740 0.004 0.000 0.188 411 N C -0.418 175.053 175.510 -0.066 0.000 1.122 411 N CA 0.511 53.484 53.050 -0.128 0.000 0.866 411 N CB 0.657 39.080 38.487 -0.106 0.000 0.970 411 N HN 0.132 nan 8.380 nan 0.000 0.462 412 A N 1.196 124.027 122.820 0.018 0.000 2.655 412 A HA 0.160 4.482 4.320 0.004 0.000 0.297 412 A C 1.461 179.043 177.584 -0.003 0.000 1.461 412 A CA -0.192 51.866 52.037 0.036 0.000 1.146 412 A CB -0.266 18.814 19.000 0.133 0.000 1.108 412 A HN 0.275 nan 8.150 nan 0.000 0.550 413 S N 2.674 118.335 115.700 -0.065 0.000 2.440 413 S HA -0.193 4.280 4.470 0.004 0.000 0.238 413 S C 1.439 176.007 174.600 -0.054 0.000 1.010 413 S CA 1.343 59.506 58.200 -0.061 0.000 0.972 413 S CB -0.228 62.906 63.200 -0.111 0.000 0.774 413 S HN 0.759 nan 8.310 nan 0.000 0.501 414 R N -0.452 119.984 120.500 -0.108 0.000 2.334 414 R HA 0.283 4.626 4.340 0.004 0.000 0.216 414 R C 0.059 176.371 176.300 0.019 0.000 0.905 414 R CA -0.019 56.032 56.100 -0.081 0.000 1.064 414 R CB -0.033 30.031 30.300 -0.394 0.000 1.046 414 R HN 0.430 nan 8.270 nan 0.000 0.508 415 C N 0.572 119.870 119.300 -0.004 0.000 2.265 415 C HA 0.240 4.702 4.460 0.004 0.000 0.332 415 C C 1.847 176.790 174.990 -0.078 0.000 1.248 415 C CA -0.671 58.362 59.018 0.027 0.000 1.727 415 C CB 0.637 28.459 27.740 0.136 0.000 2.348 415 C HN 0.279 nan 8.230 nan 0.000 0.519 416 V N 5.999 125.817 119.914 -0.161 0.000 3.461 416 V HA 0.197 4.320 4.120 0.004 0.000 0.267 416 V C 1.802 177.888 176.094 -0.012 0.000 1.186 416 V CA 2.103 64.196 62.300 -0.344 0.000 1.154 416 V CB -0.138 31.509 31.823 -0.294 0.000 0.802 416 V HN 1.079 nan 8.190 nan 0.000 0.474 417 G N -0.669 108.169 108.800 0.063 0.000 3.314 417 G HA2 0.020 3.983 3.960 0.004 0.000 0.238 417 G HA3 0.020 3.983 3.960 0.004 0.000 0.238 417 G C 1.289 176.237 174.900 0.079 0.000 1.184 417 G CA -0.297 44.859 45.100 0.093 0.000 0.806 417 G HN 0.436 nan 8.290 nan 0.000 0.536 418 R N -0.177 120.326 120.500 0.004 0.000 2.293 418 R HA 0.081 4.423 4.340 0.004 0.000 0.219 418 R C 2.060 177.903 176.300 -0.761 0.000 1.091 418 R CA 0.261 56.109 56.100 -0.420 0.000 1.004 418 R CB -0.199 29.939 30.300 -0.270 0.000 0.865 418 R HN 0.445 nan 8.270 nan 0.000 0.469 419 I N 1.075 121.304 120.570 -0.569 0.000 2.530 419 I HA -0.271 3.902 4.170 0.004 0.000 0.257 419 I C 1.237 177.179 176.117 -0.292 0.000 1.179 419 I CA 1.363 62.418 61.300 -0.409 0.000 1.440 419 I CB 0.129 38.091 38.000 -0.064 0.000 1.087 419 I HN 0.229 nan 8.210 nan 0.000 0.440 420 Q N 0.523 120.117 119.800 -0.344 0.000 2.403 420 Q HA -0.108 4.234 4.340 0.004 0.000 0.203 420 Q C 1.629 177.146 176.000 -0.806 0.000 0.932 420 Q CA 0.406 55.997 55.803 -0.354 0.000 0.945 420 Q CB -0.208 28.491 28.738 -0.065 0.000 1.045 420 Q HN 0.783 nan 8.270 nan 0.000 0.511 421 W N 1.414 121.951 121.300 -1.272 0.000 2.321 421 W HA -0.235 4.428 4.660 0.004 0.000 0.306 421 W C 1.383 177.543 176.519 -0.599 0.000 1.217 421 W CA 1.624 58.089 57.345 -1.467 0.000 1.257 421 W CB -1.298 27.470 29.460 -1.153 0.000 1.145 421 W HN 0.167 nan 8.180 nan 0.000 0.509 422 S N 0.957 115.668 115.700 -1.648 0.000 2.555 422 S HA -0.062 4.411 4.470 0.004 0.000 0.230 422 S C 1.231 175.502 174.600 -0.548 0.000 0.978 422 S CA 0.961 58.340 58.200 -1.369 0.000 0.934 422 S CB -0.352 61.948 63.200 -1.500 0.000 0.766 422 S HN 0.121 nan 8.310 nan 0.000 0.533 423 K N 0.940 121.127 120.400 -0.354 0.000 2.469 423 K HA 0.413 4.735 4.320 0.004 0.000 0.201 423 K C -0.181 176.450 176.600 0.053 0.000 1.028 423 K CA -0.288 55.936 56.287 -0.104 0.000 1.170 423 K CB -0.071 32.412 32.500 -0.029 0.000 0.874 423 K HN 0.377 nan 8.250 nan 0.000 0.507 424 L N 1.574 122.863 121.223 0.109 0.000 2.410 424 L HA 0.134 4.476 4.340 0.004 0.000 0.273 424 L C -0.284 176.581 176.870 -0.009 0.000 1.152 424 L CA 0.020 54.964 54.840 0.173 0.000 0.855 424 L CB 0.690 42.927 42.059 0.296 0.000 1.129 424 L HN 0.074 nan 8.230 nan 0.000 0.463 425 Q N 3.958 123.704 119.800 -0.090 0.000 2.322 425 Q HA 0.457 4.799 4.340 0.004 0.000 0.256 425 Q C -1.499 174.178 176.000 -0.539 0.000 0.960 425 Q CA -0.305 55.294 55.803 -0.342 0.000 0.934 425 Q CB 1.137 29.634 28.738 -0.401 0.000 1.200 425 Q HN 0.554 nan 8.270 nan 0.000 0.435 426 V N 5.871 125.480 119.914 -0.508 0.000 2.394 426 V HA 0.436 4.559 4.120 0.004 0.000 0.282 426 V C -0.669 175.082 176.094 -0.573 0.000 1.031 426 V CA -0.525 61.513 62.300 -0.437 0.000 0.881 426 V CB 0.499 32.183 31.823 -0.230 0.000 0.982 426 V HN 0.654 nan 8.190 nan 0.000 0.451 427 F N 2.502 122.313 119.950 -0.231 0.000 2.411 427 F HA 0.389 4.918 4.527 0.004 0.000 0.352 427 F C 0.434 176.069 175.800 -0.276 0.000 1.123 427 F CA -1.098 56.764 58.000 -0.230 0.000 1.044 427 F CB 1.206 40.074 39.000 -0.221 0.000 1.135 427 F HN 0.418 nan 8.300 nan 0.000 0.461 428 D N 3.118 123.490 120.400 -0.046 0.000 2.365 428 D HA 0.381 5.023 4.640 0.004 0.000 0.237 428 D C 0.136 176.259 176.300 -0.294 0.000 1.190 428 D CA 0.124 54.023 54.000 -0.168 0.000 0.867 428 D CB 1.158 41.901 40.800 -0.095 0.000 1.050 428 D HN 0.620 nan 8.370 nan 0.000 0.491 429 A N 4.512 126.981 122.820 -0.585 0.000 2.630 429 A HA 0.149 4.472 4.320 0.004 0.000 0.290 429 A C 1.600 178.894 177.584 -0.483 0.000 1.267 429 A CA -0.365 51.066 52.037 -1.010 0.000 0.950 429 A CB 0.021 17.952 19.000 -1.782 0.000 1.144 429 A HN 0.523 nan 8.150 nan 0.000 0.527 430 R N 0.616 120.955 120.500 -0.268 0.000 2.328 430 R HA -0.082 4.260 4.340 0.004 0.000 0.207 430 R C 0.698 176.950 176.300 -0.080 0.000 1.056 430 R CA 1.194 57.206 56.100 -0.146 0.000 1.016 430 R CB 0.047 30.304 30.300 -0.072 0.000 0.872 430 R HN 0.673 nan 8.270 nan 0.000 0.471 431 D N -0.710 119.675 120.400 -0.024 0.000 2.339 431 D HA -0.060 4.582 4.640 0.004 0.000 0.217 431 D C 0.403 176.785 176.300 0.136 0.000 1.050 431 D CA -0.240 53.799 54.000 0.065 0.000 0.856 431 D CB -0.532 40.330 40.800 0.104 0.000 0.922 431 D HN -0.011 nan 8.370 nan 0.000 0.518 432 C N 1.808 121.198 119.300 0.149 0.000 2.642 432 C HA 0.334 4.796 4.460 0.004 0.000 0.420 432 C C 1.916 177.090 174.990 0.307 0.000 1.349 432 C CA 0.981 60.176 59.018 0.295 0.000 1.821 432 C CB -0.264 27.711 27.740 0.392 0.000 2.637 432 C HN 0.570 nan 8.230 nan 0.000 0.605 433 T N 0.564 115.328 114.554 0.350 0.000 2.969 433 T HA 0.255 4.607 4.350 0.004 0.000 0.258 433 T C 0.364 175.239 174.700 0.291 0.000 0.962 433 T CA 0.602 62.923 62.100 0.368 0.000 0.903 433 T CB -0.089 68.917 68.868 0.230 0.000 1.177 433 T HN 0.865 nan 8.240 nan 0.000 0.511 434 T N -1.665 113.041 114.554 0.254 0.000 2.887 434 T HA 0.812 5.164 4.350 0.004 0.000 0.292 434 T C 1.427 176.223 174.700 0.160 0.000 1.087 434 T CA -0.240 61.963 62.100 0.172 0.000 1.009 434 T CB 1.517 70.493 68.868 0.180 0.000 1.203 434 T HN 0.079 nan 8.240 nan 0.000 0.518 435 A N 0.075 122.975 122.820 0.134 0.000 1.933 435 A HA -0.047 4.275 4.320 0.004 0.000 0.218 435 A C 1.984 179.557 177.584 -0.018 0.000 1.175 435 A CA 1.767 53.860 52.037 0.093 0.000 0.628 435 A CB -1.420 17.707 19.000 0.211 0.000 0.814 435 A HN 0.991 nan 8.150 nan 0.000 0.444 436 H N -0.667 118.464 119.070 0.102 0.000 2.389 436 H HA 0.012 4.571 4.556 0.004 0.000 0.299 436 H C 2.360 177.688 175.328 0.001 0.000 1.081 436 H CA 1.387 57.435 56.048 0.001 0.000 1.345 436 H CB -0.352 29.507 29.762 0.162 0.000 1.393 436 H HN 0.474 nan 8.280 nan 0.000 0.520 437 G N 0.101 109.020 108.800 0.198 0.000 2.421 437 G HA2 -0.270 3.692 3.960 0.004 0.000 0.216 437 G HA3 -0.270 3.692 3.960 0.004 0.000 0.216 437 G C 1.623 176.675 174.900 0.253 0.000 1.171 437 G CA 1.039 46.267 45.100 0.213 0.000 0.775 437 G HN 0.294 nan 8.290 nan 0.000 0.543 438 M N -0.496 119.195 119.600 0.153 0.000 2.117 438 M HA 0.037 4.519 4.480 0.004 0.000 0.262 438 M C 2.313 178.659 176.300 0.077 0.000 1.065 438 M CA 1.288 56.626 55.300 0.063 0.000 1.114 438 M CB -0.449 31.957 32.600 -0.324 0.000 1.361 438 M HN 0.292 nan 8.290 nan 0.000 0.408 439 F N 1.378 121.121 119.950 -0.346 0.000 2.095 439 F HA -0.318 4.212 4.527 0.004 0.000 0.298 439 F C 2.128 177.818 175.800 -0.183 0.000 1.104 439 F CA 2.087 59.815 58.000 -0.452 0.000 1.232 439 F CB -0.271 38.086 39.000 -1.072 0.000 0.987 439 F HN 0.173 nan 8.300 nan 0.000 0.475 440 N N -0.582 117.999 118.700 -0.199 0.000 2.120 440 N HA -0.258 4.485 4.740 0.004 0.000 0.188 440 N C 1.794 177.156 175.510 -0.247 0.000 1.024 440 N CA 1.978 54.859 53.050 -0.282 0.000 0.852 440 N CB -0.666 37.716 38.487 -0.175 0.000 1.003 440 N HN 0.492 nan 8.380 nan 0.000 0.424 441 Y N 0.240 120.507 120.300 -0.054 0.000 2.224 441 Y HA -0.055 4.497 4.550 0.004 0.000 0.289 441 Y C 2.094 177.956 175.900 -0.063 0.000 1.146 441 Y CA 1.014 59.097 58.100 -0.029 0.000 1.182 441 Y CB -0.037 38.517 38.460 0.157 0.000 0.983 441 Y HN 0.128 nan 8.280 nan 0.000 0.524 442 I N -1.687 118.958 120.570 0.126 0.000 2.252 442 I HA -0.331 3.841 4.170 0.004 0.000 0.245 442 I C 2.310 178.343 176.117 -0.140 0.000 1.102 442 I CA 0.737 62.041 61.300 0.007 0.000 1.385 442 I CB -0.502 37.495 38.000 -0.005 0.000 1.064 442 I HN 0.305 nan 8.210 nan 0.000 0.414 443 C N 0.956 120.054 119.300 -0.336 0.000 2.413 443 C HA -0.158 4.304 4.460 0.004 0.000 0.276 443 C C 2.637 177.519 174.990 -0.180 0.000 1.236 443 C CA 1.011 59.821 59.018 -0.348 0.000 1.735 443 C CB -1.390 26.007 27.740 -0.571 0.000 2.031 443 C HN 0.550 nan 8.230 nan 0.000 0.474 444 N N -0.285 118.301 118.700 -0.191 0.000 2.223 444 N HA -0.143 4.600 4.740 0.004 0.000 0.185 444 N C 1.436 176.870 175.510 -0.126 0.000 1.016 444 N CA 1.396 54.338 53.050 -0.180 0.000 0.863 444 N CB -0.805 37.510 38.487 -0.287 0.000 0.983 444 N HN 0.780 nan 8.380 nan 0.000 0.429 445 H N 0.112 119.054 119.070 -0.212 0.000 2.326 445 H HA 0.015 4.574 4.556 0.004 0.000 0.301 445 H C 1.807 177.170 175.328 0.059 0.000 1.081 445 H CA 1.270 57.266 56.048 -0.088 0.000 1.334 445 H CB 0.149 29.900 29.762 -0.018 0.000 1.385 445 H HN -0.106 nan 8.280 nan 0.000 0.504 446 V N 1.144 121.182 119.914 0.207 0.000 2.332 446 V HA -0.261 3.861 4.120 0.004 0.000 0.248 446 V C 2.493 178.662 176.094 0.126 0.000 1.055 446 V CA 2.260 64.639 62.300 0.133 0.000 1.038 446 V CB -0.518 31.301 31.823 -0.006 0.000 0.651 446 V HN 0.413 nan 8.190 nan 0.000 0.450 447 K N -1.068 119.379 120.400 0.079 0.000 2.057 447 K HA -0.215 4.108 4.320 0.004 0.000 0.206 447 K C 2.248 178.905 176.600 0.096 0.000 1.050 447 K CA 1.688 58.011 56.287 0.059 0.000 0.935 447 K CB -0.303 32.208 32.500 0.020 0.000 0.715 447 K HN 0.529 nan 8.250 nan 0.000 0.439 448 Y N 0.773 121.099 120.300 0.044 0.000 2.114 448 Y HA -0.217 4.335 4.550 0.004 0.000 0.284 448 Y C 1.981 177.958 175.900 0.128 0.000 1.143 448 Y CA 1.850 60.006 58.100 0.093 0.000 1.135 448 Y CB -0.456 38.094 38.460 0.151 0.000 0.980 448 Y HN 0.132 nan 8.280 nan 0.000 0.499 449 A N -0.798 122.162 122.820 0.233 0.000 1.930 449 A HA -0.149 4.174 4.320 0.004 0.000 0.217 449 A C 2.198 179.828 177.584 0.076 0.000 1.175 449 A CA 2.148 54.286 52.037 0.170 0.000 0.627 449 A CB -1.279 17.923 19.000 0.336 0.000 0.815 449 A HN 0.529 nan 8.150 nan 0.000 0.443 450 T N -0.387 114.215 114.554 0.080 0.000 2.701 450 T HA -0.124 4.229 4.350 0.004 0.000 0.263 450 T C 1.019 175.717 174.700 -0.003 0.000 1.040 450 T CA 1.071 63.207 62.100 0.059 0.000 1.147 450 T CB -0.521 68.382 68.868 0.058 0.000 0.865 450 T HN 0.740 nan 8.240 nan 0.000 0.426 451 N N 1.015 119.686 118.700 -0.050 0.000 2.714 451 N HA -0.252 4.490 4.740 0.004 0.000 0.252 451 N C -0.639 174.841 175.510 -0.050 0.000 1.014 451 N CA 0.374 53.372 53.050 -0.086 0.000 0.735 451 N CB -0.697 37.697 38.487 -0.154 0.000 0.924 451 N HN 0.470 nan 8.380 nan 0.000 0.540 452 K N -2.031 118.353 120.400 -0.027 0.000 3.020 452 K HA -0.280 4.043 4.320 0.004 0.000 0.266 452 K C 0.993 177.576 176.600 -0.027 0.000 1.067 452 K CA 0.985 57.258 56.287 -0.023 0.000 0.780 452 K CB -1.698 30.786 32.500 -0.027 0.000 1.220 452 K HN 0.874 nan 8.250 nan 0.000 0.483 453 G N 0.463 109.252 108.800 -0.018 0.000 2.253 453 G HA2 -0.297 3.665 3.960 0.004 0.000 0.209 453 G HA3 -0.297 3.665 3.960 0.004 0.000 0.209 453 G C -0.153 174.728 174.900 -0.032 0.000 0.997 453 G CA 0.071 45.160 45.100 -0.019 0.000 0.640 453 G HN 0.457 nan 8.290 nan 0.000 0.496 454 N N 1.547 120.215 118.700 -0.053 0.000 3.083 454 N HA 0.445 5.187 4.740 0.004 0.000 0.260 454 N C 0.662 176.126 175.510 -0.076 0.000 1.163 454 N CA -0.587 52.410 53.050 -0.088 0.000 1.060 454 N CB -0.143 38.291 38.487 -0.089 0.000 1.345 454 N HN 0.279 nan 8.380 nan 0.000 0.515 455 L N 2.078 123.278 121.223 -0.039 0.000 2.559 455 L HA 0.053 4.396 4.340 0.004 0.000 0.282 455 L C 0.586 177.543 176.870 0.144 0.000 1.232 455 L CA 0.673 55.563 54.840 0.084 0.000 0.885 455 L CB 0.085 42.289 42.059 0.242 0.000 1.131 455 L HN 0.400 nan 8.230 nan 0.000 0.498 456 R N 1.798 122.397 120.500 0.165 0.000 2.561 456 R HA 0.349 4.691 4.340 0.004 0.000 0.297 456 R C -0.586 175.887 176.300 0.287 0.000 0.969 456 R CA -0.639 55.585 56.100 0.207 0.000 0.879 456 R CB 2.117 32.391 30.300 -0.044 0.000 1.178 456 R HN 0.564 nan 8.270 nan 0.000 0.445 457 S N 1.406 117.292 115.700 0.310 0.000 2.549 457 S HA 0.468 4.940 4.470 0.004 0.000 0.283 457 S C -0.293 174.380 174.600 0.122 0.000 1.320 457 S CA -0.143 58.145 58.200 0.146 0.000 1.058 457 S CB 1.168 64.429 63.200 0.102 0.000 0.882 457 S HN 0.697 nan 8.310 nan 0.000 0.498 458 A N 2.583 125.423 122.820 0.033 0.000 2.612 458 A HA 0.814 5.136 4.320 0.004 0.000 0.293 458 A C -1.349 176.197 177.584 -0.063 0.000 1.075 458 A CA -0.657 51.322 52.037 -0.095 0.000 0.680 458 A CB 1.143 20.057 19.000 -0.143 0.000 1.279 458 A HN 0.800 nan 8.150 nan 0.000 0.411 459 I N 0.332 120.846 120.570 -0.093 0.000 2.722 459 I HA 0.655 4.827 4.170 0.004 0.000 0.295 459 I C -1.180 174.976 176.117 0.064 0.000 1.161 459 I CA -0.079 61.285 61.300 0.107 0.000 1.032 459 I CB 2.404 40.456 38.000 0.087 0.000 1.244 459 I HN 0.604 nan 8.210 nan 0.000 0.421 460 T N 7.836 122.485 114.554 0.158 0.000 2.792 460 T HA 0.587 4.940 4.350 0.004 0.000 0.280 460 T C -0.454 174.066 174.700 -0.300 0.000 0.990 460 T CA -0.243 61.828 62.100 -0.049 0.000 0.960 460 T CB 1.002 69.879 68.868 0.016 0.000 0.939 460 T HN 0.308 nan 8.240 nan 0.000 0.439 461 I N 4.035 124.336 120.570 -0.448 0.000 2.382 461 I HA 0.413 4.585 4.170 0.004 0.000 0.285 461 I C -0.504 175.302 176.117 -0.519 0.000 1.007 461 I CA -0.692 60.358 61.300 -0.417 0.000 1.142 461 I CB 0.779 38.518 38.000 -0.435 0.000 1.289 461 I HN 0.460 nan 8.210 nan 0.000 0.453 462 F N 6.494 126.374 119.950 -0.116 0.000 2.362 462 F HA 0.427 4.956 4.527 0.004 0.000 0.311 462 F C -1.848 173.824 175.800 -0.214 0.000 1.161 462 F CA -2.279 55.575 58.000 -0.243 0.000 1.085 462 F CB -0.206 38.679 39.000 -0.192 0.000 1.311 462 F HN 0.221 nan 8.300 nan 0.000 0.524 463 P HA -0.025 nan 4.420 nan 0.000 0.264 463 P C -0.938 176.287 177.300 -0.124 0.000 1.183 463 P CA -0.050 62.872 63.100 -0.297 0.000 0.763 463 P CB 0.193 31.518 31.700 -0.624 0.000 0.807 464 Q N 3.218 122.910 119.800 -0.180 0.000 2.492 464 Q HA 0.127 4.469 4.340 0.004 0.000 0.238 464 Q C 0.147 176.017 176.000 -0.217 0.000 1.045 464 Q CA -0.561 54.951 55.803 -0.485 0.000 0.934 464 Q CB 0.709 28.861 28.738 -0.977 0.000 1.276 464 Q HN 0.334 nan 8.270 nan 0.000 0.521 465 R N 0.473 120.846 120.500 -0.211 0.000 2.537 465 R HA 0.033 4.376 4.340 0.004 0.000 0.280 465 R C 0.255 176.508 176.300 -0.078 0.000 1.058 465 R CA 0.885 56.943 56.100 -0.069 0.000 1.057 465 R CB 0.591 30.851 30.300 -0.066 0.000 0.973 465 R HN 0.958 nan 8.270 nan 0.000 0.438 466 T N -0.469 114.081 114.554 -0.006 0.000 3.610 466 T HA -0.011 4.342 4.350 0.004 0.000 0.209 466 T C 1.008 175.710 174.700 0.003 0.000 0.889 466 T CA 0.352 62.440 62.100 -0.021 0.000 1.469 466 T CB -0.253 68.597 68.868 -0.030 0.000 1.557 466 T HN 0.725 nan 8.240 nan 0.000 0.431 467 D N 0.785 121.212 120.400 0.045 0.000 2.369 467 D HA 0.270 4.912 4.640 0.004 0.000 0.211 467 D C 1.609 177.953 176.300 0.073 0.000 1.077 467 D CA 0.778 54.813 54.000 0.059 0.000 0.842 467 D CB -0.131 40.715 40.800 0.076 0.000 0.947 467 D HN 0.924 nan 8.370 nan 0.000 0.509 468 G N 1.060 109.910 108.800 0.083 0.000 2.195 468 G HA2 -0.310 3.652 3.960 0.004 0.000 0.246 468 G HA3 -0.310 3.652 3.960 0.004 0.000 0.246 468 G C 1.010 175.943 174.900 0.056 0.000 0.984 468 G CA 0.337 45.470 45.100 0.056 0.000 0.633 468 G HN 0.442 nan 8.290 nan 0.000 0.525 469 K N -0.488 119.974 120.400 0.103 0.000 2.358 469 K HA 0.289 4.612 4.320 0.004 0.000 0.200 469 K C 0.635 177.110 176.600 -0.208 0.000 1.030 469 K CA 0.239 56.507 56.287 -0.031 0.000 1.097 469 K CB 0.368 32.834 32.500 -0.057 0.000 0.862 469 K HN 0.489 nan 8.250 nan 0.000 0.534 470 H N 0.156 119.238 119.070 0.021 0.000 2.510 470 H HA 0.183 4.741 4.556 0.004 0.000 0.266 470 H C -0.952 174.397 175.328 0.035 0.000 1.146 470 H CA -0.851 55.206 56.048 0.015 0.000 0.993 470 H CB 0.121 29.911 29.762 0.046 0.000 1.727 470 H HN -0.009 nan 8.280 nan 0.000 0.590 471 D N 0.355 120.822 120.400 0.111 0.000 2.449 471 D HA -0.018 4.625 4.640 0.004 0.000 0.236 471 D C -0.160 176.193 176.300 0.089 0.000 1.149 471 D CA 0.656 54.740 54.000 0.141 0.000 0.878 471 D CB 0.472 41.320 40.800 0.081 0.000 1.198 471 D HN 0.105 nan 8.370 nan 0.000 0.446 472 F N 2.016 121.999 119.950 0.055 0.000 2.420 472 F HA 0.443 4.972 4.527 0.004 0.000 0.342 472 F C 0.766 176.592 175.800 0.043 0.000 1.113 472 F CA -0.376 57.643 58.000 0.031 0.000 1.059 472 F CB 0.979 40.002 39.000 0.038 0.000 1.128 472 F HN -0.118 nan 8.300 nan 0.000 0.475 473 R N 1.913 122.506 120.500 0.154 0.000 2.668 473 R HA 0.548 4.891 4.340 0.004 0.000 0.272 473 R C -1.756 174.676 176.300 0.220 0.000 1.019 473 R CA -0.968 55.234 56.100 0.169 0.000 0.894 473 R CB 2.078 32.455 30.300 0.127 0.000 1.228 473 R HN 0.352 nan 8.270 nan 0.000 0.460 474 V N 2.964 122.993 119.914 0.190 0.000 2.328 474 V HA 0.166 4.288 4.120 0.004 0.000 0.278 474 V C 0.314 176.575 176.094 0.278 0.000 1.021 474 V CA -0.489 61.928 62.300 0.194 0.000 0.838 474 V CB 1.190 33.071 31.823 0.095 0.000 0.999 474 V HN 0.731 nan 8.190 nan 0.000 0.447 475 W N 2.348 123.683 121.300 0.059 0.000 2.425 475 W HA -0.008 4.655 4.660 0.004 0.000 0.277 475 W C 1.045 177.572 176.519 0.014 0.000 1.231 475 W CA -0.205 57.247 57.345 0.178 0.000 1.248 475 W CB -0.677 29.030 29.460 0.413 0.000 1.117 475 W HN 0.517 nan 8.180 nan 0.000 0.568 476 N N -0.021 118.676 118.700 -0.005 0.000 2.479 476 N HA 0.015 4.758 4.740 0.004 0.000 0.257 476 N C 1.340 176.674 175.510 -0.294 0.000 1.232 476 N CA 0.857 53.592 53.050 -0.525 0.000 0.920 476 N CB 0.751 39.037 38.487 -0.335 0.000 1.105 476 N HN -0.096 nan 8.380 nan 0.000 0.444 477 S N 0.736 116.239 115.700 -0.328 0.000 2.414 477 S HA -0.007 4.465 4.470 0.004 0.000 0.227 477 S C 0.306 174.801 174.600 -0.175 0.000 1.022 477 S CA 0.574 58.673 58.200 -0.169 0.000 0.958 477 S CB 0.098 63.243 63.200 -0.091 0.000 0.797 477 S HN 0.647 nan 8.310 nan 0.000 0.493 478 Q N -0.490 119.184 119.800 -0.211 0.000 2.389 478 Q HA 0.497 4.839 4.340 0.004 0.000 0.277 478 Q C 0.214 176.062 176.000 -0.253 0.000 1.082 478 Q CA -0.490 55.183 55.803 -0.217 0.000 0.810 478 Q CB 2.115 30.762 28.738 -0.151 0.000 1.374 478 Q HN 0.132 nan 8.270 nan 0.000 0.422 479 L N 0.999 122.069 121.223 -0.254 0.000 2.079 479 L HA -0.058 4.284 4.340 0.004 0.000 0.210 479 L C 0.571 177.274 176.870 -0.278 0.000 1.081 479 L CA 1.433 56.135 54.840 -0.231 0.000 0.752 479 L CB -0.134 41.784 42.059 -0.235 0.000 0.896 479 L HN 0.510 nan 8.230 nan 0.000 0.433 480 I N -0.227 120.092 120.570 -0.418 0.000 2.410 480 I HA 0.369 4.541 4.170 0.004 0.000 0.286 480 I C -0.278 175.249 176.117 -0.984 0.000 1.009 480 I CA -0.326 60.575 61.300 -0.666 0.000 1.111 480 I CB 1.571 39.096 38.000 -0.792 0.000 1.262 480 I HN 0.068 nan 8.210 nan 0.000 0.443 481 R N 4.246 124.315 120.500 -0.719 0.000 2.710 481 R HA 0.480 4.822 4.340 0.004 0.000 0.270 481 R C -1.666 174.416 176.300 -0.363 0.000 1.021 481 R CA -1.015 54.764 56.100 -0.535 0.000 0.889 481 R CB 2.615 32.794 30.300 -0.202 0.000 1.243 481 R HN 0.406 nan 8.270 nan 0.000 0.464 482 Y N 0.419 120.738 120.300 0.032 0.000 2.310 482 Y HA 0.418 4.970 4.550 0.004 0.000 0.326 482 Y C 0.907 176.853 175.900 0.077 0.000 1.151 482 Y CA -0.671 57.495 58.100 0.110 0.000 1.195 482 Y CB 1.433 40.039 38.460 0.244 0.000 1.210 482 Y HN 0.616 nan 8.280 nan 0.000 0.483 483 A N 1.881 124.842 122.820 0.235 0.000 2.406 483 A HA 0.583 4.906 4.320 0.004 0.000 0.243 483 A C 0.419 177.893 177.584 -0.184 0.000 1.082 483 A CA 0.304 52.332 52.037 -0.014 0.000 0.786 483 A CB -0.146 18.864 19.000 0.018 0.000 1.029 483 A HN 0.879 nan 8.150 nan 0.000 0.495 484 G N -0.545 108.017 108.800 -0.397 0.000 2.617 484 G HA2 0.600 4.562 3.960 0.004 0.000 0.306 484 G HA3 0.600 4.562 3.960 0.004 0.000 0.306 484 G C -1.508 173.108 174.900 -0.474 0.000 1.360 484 G CA -0.339 44.573 45.100 -0.313 0.000 0.983 484 G HN 0.557 nan 8.290 nan 0.000 0.496 485 Y N 0.460 120.776 120.300 0.026 0.000 2.373 485 Y HA 0.522 5.074 4.550 0.004 0.000 0.336 485 Y C 0.187 176.084 175.900 -0.005 0.000 0.979 485 Y CA -1.233 56.877 58.100 0.017 0.000 1.080 485 Y CB 2.638 41.107 38.460 0.014 0.000 1.190 485 Y HN 0.485 nan 8.280 nan 0.000 0.446 486 K N 3.047 123.527 120.400 0.134 0.000 2.258 486 K HA 0.271 4.593 4.320 0.004 0.000 0.284 486 K C -0.530 176.107 176.600 0.062 0.000 1.051 486 K CA -0.294 56.035 56.287 0.070 0.000 0.923 486 K CB 0.640 33.163 32.500 0.040 0.000 1.046 486 K HN 0.509 nan 8.250 nan 0.000 0.474 487 Q N 4.952 124.776 119.800 0.040 0.000 2.260 487 Q HA 0.192 4.534 4.340 0.004 0.000 0.242 487 Q C -1.697 174.309 176.000 0.009 0.000 0.932 487 Q CA -2.009 53.805 55.803 0.018 0.000 0.891 487 Q CB 0.903 29.646 28.738 0.008 0.000 1.222 487 Q HN 0.543 nan 8.270 nan 0.000 0.453 488 P HA -0.159 nan 4.420 nan 0.000 0.222 488 P C 0.324 177.623 177.300 -0.001 0.000 1.147 488 P CA 1.183 64.282 63.100 -0.002 0.000 0.790 488 P CB 0.267 31.963 31.700 -0.008 0.000 0.780 489 D N -1.219 119.180 120.400 -0.002 0.000 2.349 489 D HA 0.078 4.720 4.640 0.004 0.000 0.224 489 D C 1.495 177.796 176.300 0.002 0.000 1.029 489 D CA 0.619 54.618 54.000 -0.002 0.000 0.879 489 D CB -0.826 39.972 40.800 -0.004 0.000 0.906 489 D HN 0.265 nan 8.370 nan 0.000 0.528 490 G N -0.119 108.684 108.800 0.005 0.000 2.195 490 G HA2 -0.284 3.678 3.960 0.004 0.000 0.246 490 G HA3 -0.284 3.678 3.960 0.004 0.000 0.246 490 G C 0.474 175.379 174.900 0.009 0.000 0.984 490 G CA 0.402 45.507 45.100 0.007 0.000 0.633 490 G HN 0.818 nan 8.290 nan 0.000 0.525 491 S N -0.452 115.253 115.700 0.008 0.000 2.645 491 S HA 0.753 5.226 4.470 0.004 0.000 0.266 491 S C -0.048 174.560 174.600 0.013 0.000 1.258 491 S CA 0.503 58.708 58.200 0.008 0.000 0.990 491 S CB 2.060 65.263 63.200 0.005 0.000 0.967 491 S HN 0.616 nan 8.310 nan 0.000 0.556 492 T N 1.496 116.055 114.554 0.007 0.000 2.861 492 T HA 0.532 4.884 4.350 0.004 0.000 0.287 492 T C -1.078 173.629 174.700 0.012 0.000 1.003 492 T CA -0.524 61.584 62.100 0.013 0.000 0.977 492 T CB 1.199 70.058 68.868 -0.015 0.000 0.996 492 T HN 0.599 nan 8.240 nan 0.000 0.448 493 L N 3.382 124.649 121.223 0.072 0.000 2.295 493 L HA 0.773 5.115 4.340 0.004 0.000 0.285 493 L C 0.612 177.553 176.870 0.118 0.000 1.035 493 L CA 1.068 55.964 54.840 0.092 0.000 0.806 493 L CB 0.111 42.246 42.059 0.126 0.000 1.214 493 L HN 0.987 nan 8.230 nan 0.000 0.426 494 G N 3.915 112.703 108.800 -0.020 0.000 2.527 494 G HA2 -0.217 3.745 3.960 0.004 0.000 0.227 494 G HA3 -0.217 3.745 3.960 0.004 0.000 0.227 494 G C -0.807 173.871 174.900 -0.371 0.000 1.291 494 G CA -0.048 44.995 45.100 -0.096 0.000 0.904 494 G HN 0.851 nan 8.290 nan 0.000 0.577 495 D N 1.456 121.726 120.400 -0.216 0.000 2.339 495 D HA 0.511 5.153 4.640 0.004 0.000 0.241 495 D C -0.811 175.419 176.300 -0.117 0.000 1.183 495 D CA -1.867 51.983 54.000 -0.250 0.000 0.859 495 D CB 1.274 42.210 40.800 0.226 0.000 1.067 495 D HN -0.008 nan 8.370 nan 0.000 0.484 496 P HA -0.154 nan 4.420 nan 0.000 0.216 496 P C 0.901 178.202 177.300 0.001 0.000 1.150 496 P CA 1.292 64.357 63.100 -0.059 0.000 0.843 496 P CB 0.240 31.906 31.700 -0.056 0.000 0.787 497 A N -0.872 121.972 122.820 0.040 0.000 2.121 497 A HA -0.123 4.199 4.320 0.004 0.000 0.218 497 A C 1.626 179.260 177.584 0.083 0.000 1.154 497 A CA 1.332 53.416 52.037 0.078 0.000 0.679 497 A CB -0.850 18.223 19.000 0.121 0.000 0.795 497 A HN 0.174 nan 8.150 nan 0.000 0.458 498 N N -0.456 118.286 118.700 0.070 0.000 2.204 498 N HA 0.123 4.865 4.740 0.004 0.000 0.219 498 N C 1.143 176.671 175.510 0.031 0.000 1.151 498 N CA 0.272 53.370 53.050 0.081 0.000 0.867 498 N CB 0.667 39.216 38.487 0.102 0.000 1.043 498 N HN 0.211 nan 8.380 nan 0.000 0.516 499 V N 1.143 121.053 119.914 -0.006 0.000 2.287 499 V HA -0.279 3.843 4.120 0.004 0.000 0.248 499 V C 2.634 178.698 176.094 -0.051 0.000 1.053 499 V CA 1.823 64.098 62.300 -0.041 0.000 1.027 499 V CB -0.452 31.359 31.823 -0.020 0.000 0.646 499 V HN 0.359 nan 8.190 nan 0.000 0.447 500 Q N -0.835 118.938 119.800 -0.045 0.000 2.050 500 Q HA -0.257 4.086 4.340 0.004 0.000 0.202 500 Q C 2.190 178.056 176.000 -0.223 0.000 0.980 500 Q CA 2.329 58.055 55.803 -0.129 0.000 0.840 500 Q CB -0.248 28.412 28.738 -0.131 0.000 0.898 500 Q HN 0.610 nan 8.270 nan 0.000 0.424 501 F N 0.928 120.691 119.950 -0.312 0.000 2.134 501 F HA -0.177 4.352 4.527 0.004 0.000 0.299 501 F C 2.137 177.827 175.800 -0.183 0.000 1.097 501 F CA 1.922 59.731 58.000 -0.319 0.000 1.264 501 F CB -0.570 38.325 39.000 -0.175 0.000 1.001 501 F HN 0.027 nan 8.300 nan 0.000 0.479 502 T N 0.282 114.730 114.554 -0.176 0.000 2.759 502 T HA -0.220 4.132 4.350 0.004 0.000 0.269 502 T C 1.703 176.316 174.700 -0.145 0.000 1.042 502 T CA 1.882 63.869 62.100 -0.189 0.000 1.140 502 T CB -0.358 68.414 68.868 -0.160 0.000 0.864 502 T HN 0.429 nan 8.240 nan 0.000 0.455 503 E N 0.536 120.651 120.200 -0.142 0.000 2.110 503 E HA -0.044 4.308 4.350 0.004 0.000 0.193 503 E C 2.177 178.689 176.600 -0.146 0.000 0.988 503 E CA 0.853 57.195 56.400 -0.098 0.000 0.804 503 E CB -0.267 29.377 29.700 -0.093 0.000 0.745 503 E HN 0.484 nan 8.360 nan 0.000 0.458 504 I N 0.766 121.178 120.570 -0.262 0.000 2.226 504 I HA -0.305 3.867 4.170 0.004 0.000 0.245 504 I C 2.429 178.395 176.117 -0.252 0.000 1.100 504 I CA 0.650 61.804 61.300 -0.245 0.000 1.374 504 I CB -0.294 37.538 38.000 -0.280 0.000 1.057 504 I HN 0.254 nan 8.210 nan 0.000 0.413 505 C N 0.849 119.907 119.300 -0.403 0.000 2.413 505 C HA -0.164 4.298 4.460 0.004 0.000 0.276 505 C C 2.741 177.745 174.990 0.024 0.000 1.236 505 C CA 0.692 59.538 59.018 -0.285 0.000 1.735 505 C CB -0.812 26.655 27.740 -0.454 0.000 2.031 505 C HN 0.423 nan 8.230 nan 0.000 0.474 506 I N 0.412 121.049 120.570 0.111 0.000 2.163 506 I HA -0.291 3.881 4.170 0.004 0.000 0.243 506 I C 2.781 178.909 176.117 0.017 0.000 1.085 506 I CA 1.807 63.183 61.300 0.127 0.000 1.347 506 I CB -0.714 37.347 38.000 0.101 0.000 1.044 506 I HN 0.482 nan 8.210 nan 0.000 0.408 507 Q N 0.547 120.325 119.800 -0.035 0.000 2.181 507 Q HA -0.241 4.101 4.340 0.004 0.000 0.205 507 Q C 1.845 177.798 176.000 -0.079 0.000 0.980 507 Q CA 1.243 57.004 55.803 -0.070 0.000 0.862 507 Q CB 0.115 28.793 28.738 -0.101 0.000 0.905 507 Q HN 0.458 nan 8.270 nan 0.000 0.429 508 Q N -1.133 118.624 119.800 -0.072 0.000 2.444 508 Q HA 0.077 4.420 4.340 0.004 0.000 0.206 508 Q C 0.930 176.900 176.000 -0.049 0.000 0.948 508 Q CA 0.947 56.705 55.803 -0.075 0.000 0.946 508 Q CB 0.941 29.621 28.738 -0.097 0.000 1.027 508 Q HN 0.617 nan 8.270 nan 0.000 0.513 509 G N -0.169 108.622 108.800 -0.015 0.000 2.184 509 G HA2 -0.213 3.749 3.960 0.004 0.000 0.206 509 G HA3 -0.213 3.749 3.960 0.004 0.000 0.206 509 G C -0.454 174.481 174.900 0.058 0.000 0.995 509 G CA -0.232 44.865 45.100 -0.005 0.000 0.651 509 G HN 0.312 nan 8.290 nan 0.000 0.511 510 W N 3.260 124.499 121.300 -0.102 0.000 2.251 510 W HA 0.590 5.252 4.660 0.004 0.000 0.327 510 W C 0.382 176.875 176.519 -0.042 0.000 1.361 510 W CA -0.419 56.879 57.345 -0.077 0.000 1.234 510 W CB 0.517 29.928 29.460 -0.081 0.000 1.212 510 W HN 0.054 nan 8.180 nan 0.000 0.557 511 K N 6.382 126.468 120.400 -0.523 0.000 2.231 511 K HA 0.464 4.786 4.320 0.004 0.000 0.275 511 K C 0.019 175.985 176.600 -1.057 0.000 1.105 511 K CA -0.438 55.510 56.287 -0.565 0.000 0.931 511 K CB 0.388 32.703 32.500 -0.309 0.000 1.296 511 K HN 0.483 nan 8.250 nan 0.000 0.446 512 A N 4.420 126.593 122.820 -1.079 0.000 2.409 512 A HA 0.192 4.514 4.320 0.004 0.000 0.267 512 A C -1.211 176.050 177.584 -0.537 0.000 1.127 512 A CA -1.078 50.269 52.037 -1.149 0.000 0.795 512 A CB 0.032 18.699 19.000 -0.555 0.000 1.061 512 A HN 0.539 nan 8.150 nan 0.000 0.502 513 P HA -0.024 nan 4.420 nan 0.000 0.245 513 P C -0.195 176.992 177.300 -0.188 0.000 1.212 513 P CA -0.134 62.862 63.100 -0.173 0.000 0.774 513 P CB -0.027 31.654 31.700 -0.031 0.000 0.999 514 R N -0.241 120.054 120.500 -0.341 0.000 3.158 514 R HA -0.123 4.219 4.340 0.004 0.000 0.244 514 R C 0.791 176.905 176.300 -0.311 0.000 0.900 514 R CA 0.369 56.019 56.100 -0.750 0.000 0.618 514 R CB -2.243 27.634 30.300 -0.706 0.000 1.061 514 R HN 0.376 nan 8.270 nan 0.000 0.471 515 G N -0.582 108.223 108.800 0.009 0.000 2.887 515 G HA2 0.385 4.347 3.960 0.004 0.000 0.277 515 G HA3 0.385 4.347 3.960 0.004 0.000 0.277 515 G C 0.200 175.186 174.900 0.144 0.000 1.346 515 G CA -0.649 44.498 45.100 0.079 0.000 1.058 515 G HN 0.245 nan 8.290 nan 0.000 0.535 516 R N -1.580 118.955 120.500 0.058 0.000 2.210 516 R HA 0.195 4.537 4.340 0.004 0.000 0.203 516 R C -0.150 175.837 176.300 -0.522 0.000 1.010 516 R CA 0.587 56.591 56.100 -0.160 0.000 1.008 516 R CB -0.033 30.164 30.300 -0.173 0.000 0.923 516 R HN 0.346 nan 8.270 nan 0.000 0.469 517 F N 1.134 121.095 119.950 0.019 0.000 2.566 517 F HA 0.275 4.804 4.527 0.004 0.000 0.347 517 F C -1.134 174.694 175.800 0.046 0.000 1.515 517 F CA -1.079 56.730 58.000 -0.317 0.000 1.103 517 F CB 0.947 39.573 39.000 -0.623 0.000 1.385 517 F HN -0.225 nan 8.300 nan 0.000 0.560 518 D N 1.840 122.482 120.400 0.405 0.000 2.313 518 D HA 0.205 4.848 4.640 0.004 0.000 0.239 518 D C 0.201 176.821 176.300 0.535 0.000 1.142 518 D CA -0.041 54.251 54.000 0.487 0.000 0.847 518 D CB 2.489 43.618 40.800 0.549 0.000 1.082 518 D HN -0.034 nan 8.370 nan 0.000 0.480 519 V N 3.622 123.799 119.914 0.438 0.000 2.529 519 V HA -0.023 4.099 4.120 0.004 0.000 0.292 519 V C 1.075 177.216 176.094 0.079 0.000 1.028 519 V CA -0.217 62.199 62.300 0.194 0.000 1.074 519 V CB 0.129 32.013 31.823 0.101 0.000 0.958 519 V HN 0.354 nan 8.190 nan 0.000 0.481 520 L N 8.368 129.539 121.223 -0.086 0.000 2.467 520 L HA 0.296 4.639 4.340 0.004 0.000 0.270 520 L C -1.613 175.054 176.870 -0.338 0.000 1.205 520 L CA -1.195 53.444 54.840 -0.336 0.000 0.828 520 L CB 0.672 42.639 42.059 -0.153 0.000 1.101 520 L HN 0.498 nan 8.230 nan 0.000 0.479 521 P HA 0.214 nan 4.420 nan 0.000 0.278 521 P C -1.082 176.151 177.300 -0.111 0.000 1.258 521 P CA -0.557 62.335 63.100 -0.347 0.000 0.811 521 P CB 0.965 32.317 31.700 -0.580 0.000 1.063 522 L N 1.238 122.475 121.223 0.024 0.000 2.326 522 L HA 0.344 4.686 4.340 0.004 0.000 0.278 522 L C 0.624 177.577 176.870 0.138 0.000 1.092 522 L CA -0.543 54.372 54.840 0.126 0.000 0.810 522 L CB 0.387 42.564 42.059 0.197 0.000 1.153 522 L HN 0.246 nan 8.230 nan 0.000 0.439 523 L N 5.454 126.793 121.223 0.192 0.000 2.295 523 L HA 0.492 4.834 4.340 0.004 0.000 0.281 523 L C -0.898 175.984 176.870 0.020 0.000 1.018 523 L CA -0.398 54.476 54.840 0.056 0.000 0.841 523 L CB 0.967 43.106 42.059 0.133 0.000 1.218 523 L HN 0.520 nan 8.230 nan 0.000 0.424 524 L N 4.422 125.639 121.223 -0.010 0.000 2.322 524 L HA 0.495 4.837 4.340 0.004 0.000 0.281 524 L C -0.335 176.449 176.870 -0.143 0.000 1.014 524 L CA -0.437 54.393 54.840 -0.017 0.000 0.815 524 L CB 1.934 44.020 42.059 0.045 0.000 1.247 524 L HN 0.542 nan 8.230 nan 0.000 0.421 525 Q N 2.785 122.505 119.800 -0.132 0.000 2.333 525 Q HA 0.726 5.069 4.340 0.004 0.000 0.265 525 Q C -1.308 174.526 176.000 -0.278 0.000 0.989 525 Q CA -0.583 55.105 55.803 -0.190 0.000 0.842 525 Q CB 2.001 30.731 28.738 -0.013 0.000 1.262 525 Q HN 0.782 nan 8.270 nan 0.000 0.451 526 A N 4.241 126.824 122.820 -0.395 0.000 2.343 526 A HA 0.377 4.699 4.320 0.004 0.000 0.316 526 A C 0.066 177.135 177.584 -0.858 0.000 1.104 526 A CA -0.405 51.133 52.037 -0.833 0.000 0.768 526 A CB 0.759 19.529 19.000 -0.383 0.000 1.213 526 A HN 1.136 nan 8.150 nan 0.000 0.456 527 N N 1.121 118.925 118.700 -1.494 0.000 2.725 527 N HA -0.246 4.496 4.740 0.004 0.000 0.249 527 N C 0.989 176.367 175.510 -0.219 0.000 1.103 527 N CA 1.280 54.025 53.050 -0.507 0.000 0.707 527 N CB -0.623 37.775 38.487 -0.148 0.000 1.043 527 N HN 2.282 nan 8.380 nan 0.000 0.553 528 G N -1.314 107.334 108.800 -0.255 0.000 2.168 528 G HA2 -0.322 3.640 3.960 0.004 0.000 0.263 528 G HA3 -0.322 3.640 3.960 0.004 0.000 0.263 528 G C 0.138 174.995 174.900 -0.072 0.000 0.977 528 G CA 0.599 45.619 45.100 -0.134 0.000 0.659 528 G HN 0.587 nan 8.290 nan 0.000 0.533 529 N N 0.852 119.481 118.700 -0.118 0.000 2.379 529 N HA 0.333 5.076 4.740 0.004 0.000 0.260 529 N C -0.096 175.363 175.510 -0.084 0.000 1.254 529 N CA -0.453 52.560 53.050 -0.062 0.000 0.958 529 N CB 0.330 38.772 38.487 -0.075 0.000 1.208 529 N HN 0.127 nan 8.380 nan 0.000 0.532 530 D N 1.370 121.740 120.400 -0.050 0.000 2.443 530 D HA 0.103 4.745 4.640 0.004 0.000 0.239 530 D C -1.812 174.294 176.300 -0.323 0.000 1.136 530 D CA -0.453 53.440 54.000 -0.178 0.000 0.879 530 D CB 0.113 40.947 40.800 0.056 0.000 1.195 530 D HN 0.278 nan 8.370 nan 0.000 0.443 531 P HA 0.113 nan 4.420 nan 0.000 0.272 531 P C -0.628 176.455 177.300 -0.362 0.000 1.223 531 P CA -0.155 62.575 63.100 -0.617 0.000 0.784 531 P CB 1.150 32.061 31.700 -1.316 0.000 0.923 532 E N 0.697 120.736 120.200 -0.268 0.000 2.256 532 E HA 0.465 4.817 4.350 0.004 0.000 0.267 532 E C -0.606 175.743 176.600 -0.420 0.000 0.892 532 E CA -0.991 55.219 56.400 -0.318 0.000 0.775 532 E CB 1.709 31.228 29.700 -0.302 0.000 1.207 532 E HN 0.361 nan 8.360 nan 0.000 0.420 533 L N 2.649 123.531 121.223 -0.568 0.000 2.312 533 L HA 0.474 4.816 4.340 0.004 0.000 0.281 533 L C -0.947 175.406 176.870 -0.862 0.000 1.070 533 L CA -0.245 54.300 54.840 -0.491 0.000 0.805 533 L CB 0.281 42.159 42.059 -0.301 0.000 1.174 533 L HN 0.435 nan 8.230 nan 0.000 0.434 534 F N 0.974 120.754 119.950 -0.285 0.000 2.581 534 F HA 0.319 4.849 4.527 0.004 0.000 0.311 534 F C -0.084 175.566 175.800 -0.250 0.000 1.113 534 F CA -0.653 57.073 58.000 -0.455 0.000 0.935 534 F CB 1.807 40.291 39.000 -0.860 0.000 1.232 534 F HN 0.365 nan 8.300 nan 0.000 0.445 535 Q N 3.936 123.724 119.800 -0.021 0.000 2.256 535 Q HA 0.514 4.856 4.340 0.004 0.000 0.254 535 Q C -0.850 175.300 176.000 0.249 0.000 0.916 535 Q CA -0.484 55.378 55.803 0.098 0.000 0.932 535 Q CB 1.104 29.913 28.738 0.118 0.000 1.207 535 Q HN 0.713 nan 8.270 nan 0.000 0.426 536 I N 6.574 127.297 120.570 0.254 0.000 2.471 536 I HA 0.154 4.326 4.170 0.004 0.000 0.286 536 I C -1.941 174.294 176.117 0.197 0.000 1.079 536 I CA -2.112 59.356 61.300 0.281 0.000 1.398 536 I CB 0.776 38.850 38.000 0.124 0.000 1.403 536 I HN 0.499 nan 8.210 nan 0.000 0.530 537 P HA -0.040 nan 4.420 nan 0.000 0.255 537 P C -1.994 175.364 177.300 0.096 0.000 1.161 537 P CA -0.570 62.614 63.100 0.140 0.000 0.768 537 P CB 0.031 31.797 31.700 0.110 0.000 0.746 538 P HA -0.249 nan 4.420 nan 0.000 0.216 538 P C 1.431 178.769 177.300 0.064 0.000 1.154 538 P CA 1.444 64.595 63.100 0.085 0.000 0.865 538 P CB -0.228 31.526 31.700 0.090 0.000 0.789 539 E N -0.650 119.584 120.200 0.057 0.000 2.333 539 E HA -0.155 4.198 4.350 0.004 0.000 0.198 539 E C 1.334 177.954 176.600 0.033 0.000 1.007 539 E CA 1.128 57.553 56.400 0.041 0.000 0.845 539 E CB -0.908 28.814 29.700 0.037 0.000 0.766 539 E HN 0.241 nan 8.360 nan 0.000 0.507 540 L N 0.808 122.052 121.223 0.034 0.000 2.529 540 L HA 0.103 4.446 4.340 0.004 0.000 0.223 540 L C 0.538 177.423 176.870 0.025 0.000 1.113 540 L CA 0.295 55.148 54.840 0.022 0.000 0.861 540 L CB 0.577 42.639 42.059 0.006 0.000 1.012 540 L HN -0.120 nan 8.230 nan 0.000 0.461 541 V N 1.571 121.505 119.914 0.033 0.000 2.320 541 V HA 0.198 4.320 4.120 0.004 0.000 0.265 541 V C -0.020 176.105 176.094 0.051 0.000 1.048 541 V CA -0.744 61.577 62.300 0.035 0.000 0.865 541 V CB 1.133 32.975 31.823 0.032 0.000 1.043 541 V HN -0.017 nan 8.190 nan 0.000 0.474 542 L N 5.949 127.206 121.223 0.057 0.000 2.360 542 L HA 0.427 4.770 4.340 0.004 0.000 0.276 542 L C 0.188 177.095 176.870 0.062 0.000 1.121 542 L CA 0.786 55.653 54.840 0.044 0.000 0.845 542 L CB 0.375 42.455 42.059 0.036 0.000 1.143 542 L HN 0.658 nan 8.230 nan 0.000 0.452 543 E N 3.485 123.702 120.200 0.028 0.000 2.288 543 E HA 0.587 4.940 4.350 0.004 0.000 0.268 543 E C -1.456 175.098 176.600 -0.077 0.000 0.885 543 E CA -0.971 55.448 56.400 0.030 0.000 0.767 543 E CB 2.549 32.302 29.700 0.088 0.000 1.220 543 E HN 0.348 nan 8.360 nan 0.000 0.427 544 V N 3.053 122.890 119.914 -0.127 0.000 2.407 544 V HA 0.297 4.420 4.120 0.004 0.000 0.291 544 V C -2.450 173.598 176.094 -0.077 0.000 1.018 544 V CA -2.132 60.035 62.300 -0.221 0.000 0.842 544 V CB 1.380 32.824 31.823 -0.632 0.000 0.996 544 V HN 0.539 nan 8.190 nan 0.000 0.426 545 P HA 0.230 nan 4.420 nan 0.000 0.271 545 P C -0.570 176.762 177.300 0.053 0.000 1.220 545 P CA -0.091 63.004 63.100 -0.008 0.000 0.768 545 P CB 0.382 32.077 31.700 -0.009 0.000 0.848 546 I N 4.990 125.634 120.570 0.124 0.000 2.342 546 I HA 0.334 4.506 4.170 0.004 0.000 0.291 546 I C 1.039 177.332 176.117 0.292 0.000 1.010 546 I CA -0.184 61.253 61.300 0.228 0.000 1.308 546 I CB 0.214 38.429 38.000 0.359 0.000 1.400 546 I HN 0.459 nan 8.210 nan 0.000 0.488 547 R N 5.220 125.852 120.500 0.220 0.000 2.855 547 R HA 0.518 4.861 4.340 0.004 0.000 0.266 547 R C -1.316 174.992 176.300 0.014 0.000 1.034 547 R CA -0.709 55.527 56.100 0.226 0.000 0.944 547 R CB 2.181 32.596 30.300 0.192 0.000 1.219 547 R HN 0.577 nan 8.270 nan 0.000 0.474 548 H N 1.315 120.262 119.070 -0.205 0.000 2.529 548 H HA 0.340 4.898 4.556 0.004 0.000 0.348 548 H C -1.759 173.261 175.328 -0.513 0.000 1.152 548 H CA -2.076 53.688 56.048 -0.474 0.000 1.202 548 H CB 2.508 31.901 29.762 -0.615 0.000 1.562 548 H HN 0.354 nan 8.280 nan 0.000 0.515 549 P HA -0.043 nan 4.420 nan 0.000 0.223 549 P C 0.302 177.385 177.300 -0.362 0.000 1.151 549 P CA 1.190 63.718 63.100 -0.953 0.000 0.787 549 P CB 0.808 31.738 31.700 -1.283 0.000 0.788 550 K N -1.997 118.332 120.400 -0.117 0.000 2.474 550 K HA 0.209 4.532 4.320 0.004 0.000 0.202 550 K C 0.502 177.042 176.600 -0.100 0.000 1.248 550 K CA -0.048 56.127 56.287 -0.186 0.000 0.946 550 K CB 0.471 32.776 32.500 -0.324 0.000 1.102 550 K HN 0.087 nan 8.250 nan 0.000 0.541 551 F N 2.731 122.518 119.950 -0.271 0.000 2.335 551 F HA 0.089 4.618 4.527 0.004 0.000 0.365 551 F C 1.274 176.789 175.800 -0.474 0.000 1.122 551 F CA -0.761 56.903 58.000 -0.560 0.000 1.151 551 F CB 0.778 39.080 39.000 -1.165 0.000 1.282 551 F HN 0.062 nan 8.300 nan 0.000 0.513 552 D N 4.985 125.363 120.400 -0.037 0.000 2.264 552 D HA -0.168 4.474 4.640 0.004 0.000 0.208 552 D C 1.741 178.076 176.300 0.058 0.000 0.966 552 D CA 1.100 55.118 54.000 0.031 0.000 0.864 552 D CB 0.123 40.982 40.800 0.099 0.000 0.933 552 D HN 0.736 nan 8.370 nan 0.000 0.499 553 W N -0.400 120.989 121.300 0.149 0.000 2.678 553 W HA -0.022 4.641 4.660 0.004 0.000 0.256 553 W C 1.620 178.202 176.519 0.105 0.000 1.280 553 W CA -0.501 56.893 57.345 0.083 0.000 1.345 553 W CB -1.460 28.002 29.460 0.003 0.000 1.118 553 W HN -0.159 nan 8.180 nan 0.000 0.629 554 F N 3.821 123.489 119.950 -0.469 0.000 2.095 554 F HA -0.276 4.253 4.527 0.004 0.000 0.298 554 F C 2.790 178.585 175.800 -0.007 0.000 1.104 554 F CA 3.417 61.234 58.000 -0.305 0.000 1.232 554 F CB -0.269 38.510 39.000 -0.368 0.000 0.987 554 F HN -0.139 nan 8.300 nan 0.000 0.475 555 K N -0.406 120.121 120.400 0.211 0.000 2.211 555 K HA -0.209 4.113 4.320 0.004 0.000 0.204 555 K C 1.205 177.858 176.600 0.089 0.000 1.047 555 K CA 1.978 58.361 56.287 0.161 0.000 0.935 555 K CB -0.656 31.924 32.500 0.133 0.000 0.728 555 K HN 0.253 nan 8.250 nan 0.000 0.452 556 D N 1.135 121.593 120.400 0.097 0.000 2.378 556 D HA -0.026 4.616 4.640 0.004 0.000 0.227 556 D C 1.647 177.974 176.300 0.044 0.000 1.012 556 D CA 0.556 54.605 54.000 0.082 0.000 0.905 556 D CB 0.100 40.969 40.800 0.116 0.000 0.895 556 D HN 0.312 nan 8.370 nan 0.000 0.532 557 L N -0.012 121.202 121.223 -0.016 0.000 2.465 557 L HA 0.032 4.374 4.340 0.004 0.000 0.224 557 L C 1.516 178.373 176.870 -0.022 0.000 1.145 557 L CA 0.436 55.231 54.840 -0.075 0.000 0.834 557 L CB -0.354 41.529 42.059 -0.293 0.000 0.944 557 L HN 0.068 nan 8.230 nan 0.000 0.451 558 G N 0.852 109.654 108.800 0.003 0.000 2.221 558 G HA2 -0.280 3.683 3.960 0.004 0.000 0.265 558 G HA3 -0.280 3.683 3.960 0.004 0.000 0.265 558 G C 0.076 174.972 174.900 -0.007 0.000 1.041 558 G CA -0.032 45.088 45.100 0.033 0.000 0.807 558 G HN 0.250 nan 8.290 nan 0.000 0.502 559 L N -0.489 120.689 121.223 -0.076 0.000 2.357 559 L HA 0.780 5.123 4.340 0.004 0.000 0.273 559 L C 0.645 177.393 176.870 -0.203 0.000 1.080 559 L CA -0.504 54.227 54.840 -0.181 0.000 0.803 559 L CB 1.599 43.534 42.059 -0.206 0.000 1.174 559 L HN 0.509 nan 8.230 nan 0.000 0.443 560 K N 1.359 121.532 120.400 -0.379 0.000 2.607 560 K HA 0.485 4.808 4.320 0.004 0.000 0.287 560 K C -2.087 174.590 176.600 0.128 0.000 0.996 560 K CA -1.059 55.138 56.287 -0.150 0.000 0.876 560 K CB 2.252 34.575 32.500 -0.294 0.000 1.496 560 K HN 0.595 nan 8.250 nan 0.000 0.415 561 W N 2.173 123.500 121.300 0.045 0.000 3.137 561 W HA 0.350 5.013 4.660 0.004 0.000 0.324 561 W C -1.312 175.288 176.519 0.137 0.000 1.253 561 W CA -0.831 56.601 57.345 0.146 0.000 1.183 561 W CB 1.659 31.092 29.460 -0.046 0.000 1.424 561 W HN 0.707 nan 8.180 nan 0.000 0.566 562 Y N 0.404 120.616 120.300 -0.146 0.000 2.301 562 Y HA 0.556 5.108 4.550 0.004 0.000 0.328 562 Y C 0.992 177.101 175.900 0.348 0.000 1.242 562 Y CA 0.111 58.208 58.100 -0.005 0.000 1.323 562 Y CB 0.277 38.602 38.460 -0.226 0.000 1.266 562 Y HN 0.422 nan 8.280 nan 0.000 0.527 563 G N 1.339 110.387 108.800 0.413 0.000 2.683 563 G HA2 0.040 4.002 3.960 0.004 0.000 0.213 563 G HA3 0.040 4.002 3.960 0.004 0.000 0.213 563 G C -0.349 174.906 174.900 0.590 0.000 1.142 563 G CA -0.041 45.392 45.100 0.555 0.000 0.793 563 G HN 0.522 nan 8.290 nan 0.000 0.534 564 L N 2.807 124.323 121.223 0.489 0.000 2.264 564 L HA 0.476 4.818 4.340 0.004 0.000 0.287 564 L C -2.294 174.721 176.870 0.243 0.000 1.039 564 L CA -2.823 52.200 54.840 0.306 0.000 0.829 564 L CB 1.427 43.595 42.059 0.182 0.000 1.211 564 L HN -0.173 nan 8.230 nan 0.000 0.427 565 P HA 0.324 nan 4.420 nan 0.000 0.287 565 P C -1.321 175.886 177.300 -0.155 0.000 1.294 565 P CA -0.384 62.592 63.100 -0.206 0.000 0.776 565 P CB 1.500 32.690 31.700 -0.849 0.000 0.889 566 A N 4.435 127.156 122.820 -0.164 0.000 2.815 566 A HA 0.360 4.682 4.320 0.004 0.000 0.318 566 A C -0.192 177.147 177.584 -0.409 0.000 1.186 566 A CA -0.630 51.239 52.037 -0.280 0.000 0.754 566 A CB 0.402 19.251 19.000 -0.251 0.000 1.151 566 A HN 0.305 nan 8.150 nan 0.000 0.452 567 V N 2.414 121.944 119.914 -0.641 0.000 2.599 567 V HA 0.169 4.291 4.120 0.004 0.000 0.300 567 V C 1.273 176.945 176.094 -0.703 0.000 1.034 567 V CA 1.527 63.405 62.300 -0.703 0.000 1.115 567 V CB 1.031 32.272 31.823 -0.970 0.000 0.934 567 V HN 1.101 nan 8.190 nan 0.000 0.485 568 S N 1.397 116.869 115.700 -0.380 0.000 2.900 568 S HA 0.100 4.572 4.470 0.004 0.000 0.253 568 S C 0.604 175.138 174.600 -0.111 0.000 1.029 568 S CA -0.101 57.960 58.200 -0.231 0.000 1.096 568 S CB -0.115 62.986 63.200 -0.165 0.000 1.067 568 S HN 0.833 nan 8.310 nan 0.000 0.610 569 N N 0.931 119.565 118.700 -0.109 0.000 2.200 569 N HA 0.319 5.061 4.740 0.004 0.000 0.224 569 N C -0.060 175.459 175.510 0.016 0.000 1.179 569 N CA -0.369 52.654 53.050 -0.046 0.000 0.877 569 N CB -0.190 38.257 38.487 -0.066 0.000 1.072 569 N HN 0.374 nan 8.380 nan 0.000 0.519 570 M N 0.359 119.986 119.600 0.046 0.000 2.368 570 M HA 0.334 4.816 4.480 0.004 0.000 0.311 570 M C -0.757 175.656 176.300 0.189 0.000 1.168 570 M CA -1.047 54.329 55.300 0.127 0.000 1.044 570 M CB 1.621 34.313 32.600 0.153 0.000 1.506 570 M HN -0.000 nan 8.290 nan 0.000 0.475 571 L N 2.740 124.072 121.223 0.181 0.000 2.296 571 L HA 0.500 4.843 4.340 0.004 0.000 0.286 571 L C -1.309 175.675 176.870 0.191 0.000 1.023 571 L CA -0.600 54.341 54.840 0.168 0.000 0.812 571 L CB 1.221 43.331 42.059 0.086 0.000 1.223 571 L HN 0.582 nan 8.230 nan 0.000 0.421 572 L N 5.077 126.421 121.223 0.200 0.000 2.260 572 L HA 0.460 4.802 4.340 0.004 0.000 0.289 572 L C -0.319 176.576 176.870 0.041 0.000 1.057 572 L CA 0.317 55.167 54.840 0.015 0.000 0.811 572 L CB 0.831 42.886 42.059 -0.006 0.000 1.184 572 L HN 0.774 nan 8.230 nan 0.000 0.429 573 E N 6.156 126.301 120.200 -0.091 0.000 2.113 573 E HA 0.439 4.791 4.350 0.004 0.000 0.273 573 E C -1.394 175.127 176.600 -0.132 0.000 0.924 573 E CA -0.461 55.899 56.400 -0.066 0.000 0.764 573 E CB 0.867 30.523 29.700 -0.073 0.000 1.104 573 E HN 0.714 nan 8.360 nan 0.000 0.406 574 I N 3.331 123.828 120.570 -0.122 0.000 2.447 574 I HA 0.288 4.460 4.170 0.004 0.000 0.287 574 I C 0.750 176.606 176.117 -0.436 0.000 1.023 574 I CA -0.682 60.404 61.300 -0.357 0.000 1.083 574 I CB 1.981 39.745 38.000 -0.394 0.000 1.245 574 I HN 0.854 nan 8.210 nan 0.000 0.434 575 G N 4.293 112.793 108.800 -0.500 0.000 2.379 575 G HA2 -0.135 3.827 3.960 0.004 0.000 0.297 575 G HA3 -0.135 3.827 3.960 0.004 0.000 0.297 575 G C 1.035 175.951 174.900 0.027 0.000 1.004 575 G CA 0.835 45.837 45.100 -0.164 0.000 0.921 575 G HN 1.538 nan 8.290 nan 0.000 0.511 576 G N -2.098 106.686 108.800 -0.027 0.000 2.199 576 G HA2 -0.244 3.718 3.960 0.004 0.000 0.254 576 G HA3 -0.244 3.718 3.960 0.004 0.000 0.254 576 G C 0.473 175.336 174.900 -0.062 0.000 0.982 576 G CA 0.524 45.625 45.100 0.003 0.000 0.632 576 G HN 1.303 nan 8.290 nan 0.000 0.529 577 L N 0.797 121.929 121.223 -0.152 0.000 2.334 577 L HA 0.566 4.909 4.340 0.004 0.000 0.277 577 L C 0.221 176.888 176.870 -0.338 0.000 1.075 577 L CA -0.553 54.093 54.840 -0.323 0.000 0.804 577 L CB 1.221 42.978 42.059 -0.504 0.000 1.174 577 L HN 0.163 nan 8.230 nan 0.000 0.438 578 E N 3.043 122.990 120.200 -0.422 0.000 2.129 578 E HA 0.343 4.695 4.350 0.004 0.000 0.268 578 E C -1.448 174.904 176.600 -0.414 0.000 0.900 578 E CA -0.362 55.868 56.400 -0.283 0.000 0.755 578 E CB 1.353 30.966 29.700 -0.145 0.000 1.117 578 E HN 0.281 nan 8.360 nan 0.000 0.410 579 F N 1.948 121.870 119.950 -0.047 0.000 2.293 579 F HA 0.097 4.626 4.527 0.004 0.000 0.370 579 F C 1.502 177.333 175.800 0.053 0.000 1.090 579 F CA -0.548 57.447 58.000 -0.009 0.000 1.133 579 F CB 1.071 40.049 39.000 -0.037 0.000 1.360 579 F HN 0.407 nan 8.300 nan 0.000 0.489 580 S N 1.142 116.948 115.700 0.177 0.000 2.515 580 S HA 0.210 4.683 4.470 0.004 0.000 0.231 580 S C 0.817 175.537 174.600 0.201 0.000 0.987 580 S CA 0.292 58.586 58.200 0.156 0.000 0.936 580 S CB 0.017 63.282 63.200 0.109 0.000 0.766 580 S HN 0.490 nan 8.310 nan 0.000 0.528 581 A N 1.021 124.013 122.820 0.287 0.000 2.409 581 A HA 0.585 4.907 4.320 0.004 0.000 0.300 581 A C -0.113 177.701 177.584 0.383 0.000 1.273 581 A CA -0.665 51.577 52.037 0.342 0.000 0.774 581 A CB 0.204 19.452 19.000 0.413 0.000 1.144 581 A HN 0.972 nan 8.150 nan 0.000 0.472 582 C N 0.934 120.406 119.300 0.286 0.000 3.421 582 C HA 0.494 4.956 4.460 0.004 0.000 0.194 582 C C -2.698 172.423 174.990 0.219 0.000 1.418 582 C CA -1.927 57.233 59.018 0.236 0.000 1.226 582 C CB -0.225 27.684 27.740 0.283 0.000 1.875 582 C HN 0.570 nan 8.230 nan 0.000 0.561 583 P HA 0.274 nan 4.420 nan 0.000 0.265 583 P C -0.605 176.753 177.300 0.096 0.000 1.193 583 P CA 1.013 64.093 63.100 -0.035 0.000 0.765 583 P CB 0.419 32.076 31.700 -0.072 0.000 0.823 584 F N -0.158 119.753 119.950 -0.064 0.000 2.599 584 F HA 0.777 5.307 4.527 0.004 0.000 0.311 584 F C -0.733 175.001 175.800 -0.109 0.000 1.076 584 F CA -1.238 56.729 58.000 -0.055 0.000 0.937 584 F CB 1.601 40.433 39.000 -0.280 0.000 1.282 584 F HN 0.399 nan 8.300 nan 0.000 0.460 585 S N 0.139 115.958 115.700 0.199 0.000 2.556 585 S HA 0.925 5.397 4.470 0.004 0.000 0.271 585 S C -0.710 173.881 174.600 -0.015 0.000 1.135 585 S CA -0.173 58.065 58.200 0.063 0.000 0.858 585 S CB 1.475 64.765 63.200 0.150 0.000 1.114 585 S HN 1.458 nan 8.310 nan 0.000 0.468 586 G N 0.115 108.856 108.800 -0.098 0.000 3.088 586 G HA2 0.736 4.699 3.960 0.004 0.000 0.197 586 G HA3 0.736 4.699 3.960 0.004 0.000 0.197 586 G C -1.333 173.614 174.900 0.077 0.000 1.611 586 G CA -0.150 44.833 45.100 -0.197 0.000 0.771 586 G HN 1.235 nan 8.290 nan 0.000 0.789 587 W N -1.605 119.686 121.300 -0.014 0.000 3.066 587 W HA 0.769 5.431 4.660 0.004 0.000 0.330 587 W C -1.704 174.800 176.519 -0.025 0.000 1.253 587 W CA -2.209 55.142 57.345 0.010 0.000 1.187 587 W CB 0.313 29.825 29.460 0.086 0.000 1.434 587 W HN 0.431 nan 8.180 nan 0.000 0.572 588 Y N 2.590 123.075 120.300 0.309 0.000 2.326 588 Y HA 0.329 4.881 4.550 0.004 0.000 0.333 588 Y C 0.916 176.872 175.900 0.092 0.000 1.240 588 Y CA -0.573 57.588 58.100 0.101 0.000 1.365 588 Y CB 1.238 39.655 38.460 -0.071 0.000 1.289 588 Y HN 0.428 nan 8.280 nan 0.000 0.548 589 M N 2.135 121.878 119.600 0.238 0.000 2.238 589 M HA 0.339 4.821 4.480 0.004 0.000 0.350 589 M C 1.101 177.400 176.300 -0.002 0.000 1.138 589 M CA -0.091 55.281 55.300 0.118 0.000 1.040 589 M CB 1.341 33.987 32.600 0.077 0.000 1.639 589 M HN 0.885 nan 8.290 nan 0.000 0.451 590 G N 1.540 110.300 108.800 -0.067 0.000 2.556 590 G HA2 -0.321 3.641 3.960 0.004 0.000 0.220 590 G HA3 -0.321 3.641 3.960 0.004 0.000 0.220 590 G C 1.130 175.890 174.900 -0.234 0.000 1.156 590 G CA 1.871 46.858 45.100 -0.189 0.000 0.766 590 G HN 0.886 nan 8.290 nan 0.000 0.583 591 T N -0.658 113.789 114.554 -0.178 0.000 2.881 591 T HA -0.050 4.302 4.350 0.004 0.000 0.270 591 T C 1.927 176.475 174.700 -0.254 0.000 1.068 591 T CA 1.633 63.588 62.100 -0.242 0.000 1.131 591 T CB -0.302 68.387 68.868 -0.298 0.000 0.871 591 T HN 0.560 nan 8.240 nan 0.000 0.479 592 E N 1.030 121.102 120.200 -0.214 0.000 2.085 592 E HA -0.074 4.278 4.350 0.004 0.000 0.194 592 E C 2.101 178.448 176.600 -0.422 0.000 0.994 592 E CA 1.481 57.766 56.400 -0.192 0.000 0.801 592 E CB -0.345 29.384 29.700 0.049 0.000 0.743 592 E HN 0.597 nan 8.360 nan 0.000 0.453 593 I N 0.371 120.523 120.570 -0.696 0.000 2.296 593 I HA -0.062 4.110 4.170 0.004 0.000 0.242 593 I C 2.625 178.203 176.117 -0.897 0.000 1.087 593 I CA 0.950 61.565 61.300 -1.142 0.000 1.393 593 I CB -0.527 36.623 38.000 -1.415 0.000 1.093 593 I HN 0.102 nan 8.210 nan 0.000 0.421 594 G N 0.623 109.112 108.800 -0.519 0.000 2.418 594 G HA2 -0.138 3.825 3.960 0.004 0.000 0.217 594 G HA3 -0.138 3.825 3.960 0.004 0.000 0.217 594 G C 1.643 176.484 174.900 -0.099 0.000 1.158 594 G CA 0.988 45.975 45.100 -0.188 0.000 0.771 594 G HN 0.212 nan 8.290 nan 0.000 0.545 595 V N 0.376 120.187 119.914 -0.171 0.000 2.341 595 V HA 0.033 4.155 4.120 0.004 0.000 0.240 595 V C 2.875 178.902 176.094 -0.113 0.000 1.035 595 V CA 1.194 63.420 62.300 -0.123 0.000 1.033 595 V CB -0.284 31.439 31.823 -0.166 0.000 0.678 595 V HN 0.146 nan 8.190 nan 0.000 0.464 596 R N 0.490 120.889 120.500 -0.169 0.000 2.052 596 R HA -0.021 4.321 4.340 0.004 0.000 0.226 596 R C 1.949 178.188 176.300 -0.101 0.000 1.145 596 R CA 1.406 57.429 56.100 -0.128 0.000 0.952 596 R CB -1.101 29.117 30.300 -0.137 0.000 0.847 596 R HN 0.477 nan 8.270 nan 0.000 0.431 597 D N 0.036 120.282 120.400 -0.257 0.000 2.144 597 D HA -0.123 4.519 4.640 0.004 0.000 0.200 597 D C 1.957 178.274 176.300 0.029 0.000 0.978 597 D CA 1.217 55.069 54.000 -0.247 0.000 0.833 597 D CB -0.077 40.147 40.800 -0.961 0.000 0.961 597 D HN 0.368 nan 8.370 nan 0.000 0.470 598 Y N -0.444 119.788 120.300 -0.114 0.000 2.389 598 Y HA 0.006 4.559 4.550 0.004 0.000 0.292 598 Y C 2.347 178.300 175.900 0.089 0.000 1.117 598 Y CA 0.088 58.203 58.100 0.026 0.000 1.195 598 Y CB 0.397 38.837 38.460 -0.032 0.000 1.076 598 Y HN -0.007 nan 8.280 nan 0.000 0.548 599 C N -0.599 118.816 119.300 0.192 0.000 2.912 599 C HA 0.144 4.607 4.460 0.004 0.000 0.274 599 C C 0.248 175.285 174.990 0.078 0.000 1.248 599 C CA -0.665 58.427 59.018 0.124 0.000 1.694 599 C CB -0.878 26.907 27.740 0.075 0.000 2.024 599 C HN 0.246 nan 8.230 nan 0.000 0.605 600 D N 1.902 122.342 120.400 0.068 0.000 2.455 600 D HA 0.030 4.672 4.640 0.004 0.000 0.241 600 D C 1.108 177.445 176.300 0.063 0.000 1.138 600 D CA 0.398 54.423 54.000 0.042 0.000 0.877 600 D CB 0.486 41.308 40.800 0.035 0.000 1.187 600 D HN 0.170 nan 8.370 nan 0.000 0.451 601 N N 0.530 119.255 118.700 0.042 0.000 2.205 601 N HA -0.122 4.620 4.740 0.004 0.000 0.186 601 N C 0.801 176.338 175.510 0.045 0.000 1.015 601 N CA 0.760 53.838 53.050 0.046 0.000 0.862 601 N CB 0.059 38.566 38.487 0.033 0.000 0.986 601 N HN 0.185 nan 8.380 nan 0.000 0.429 602 S N 0.281 116.005 115.700 0.040 0.000 2.634 602 S HA 0.210 4.683 4.470 0.004 0.000 0.221 602 S C 0.920 175.543 174.600 0.039 0.000 0.952 602 S CA -0.091 58.130 58.200 0.034 0.000 0.930 602 S CB 0.749 63.968 63.200 0.031 0.000 0.780 602 S HN 0.176 nan 8.310 nan 0.000 0.498 603 R N -0.195 120.343 120.500 0.063 0.000 2.845 603 R HA 0.382 4.724 4.340 0.004 0.000 0.112 603 R C 0.726 177.055 176.300 0.049 0.000 1.012 603 R CA -0.529 55.624 56.100 0.087 0.000 0.744 603 R CB -0.962 29.455 30.300 0.194 0.000 0.926 603 R HN 0.165 nan 8.270 nan 0.000 0.376 604 Y N 1.530 121.943 120.300 0.188 0.000 2.421 604 Y HA -0.087 4.465 4.550 0.004 0.000 0.292 604 Y C 0.630 176.604 175.900 0.124 0.000 1.136 604 Y CA 1.058 59.266 58.100 0.181 0.000 1.255 604 Y CB -0.310 38.327 38.460 0.294 0.000 0.991 604 Y HN 0.495 nan 8.280 nan 0.000 0.552 605 N N 0.641 119.484 118.700 0.238 0.000 2.669 605 N HA -0.224 4.518 4.740 0.004 0.000 0.266 605 N C 0.227 175.830 175.510 0.156 0.000 1.024 605 N CA 0.794 53.940 53.050 0.160 0.000 0.766 605 N CB -1.235 37.315 38.487 0.105 0.000 0.898 605 N HN 0.648 nan 8.380 nan 0.000 0.548 606 I N -2.654 118.015 120.570 0.166 0.000 3.883 606 I HA 0.127 4.299 4.170 0.004 0.000 0.326 606 I C 1.600 177.796 176.117 0.132 0.000 1.283 606 I CA -0.468 60.903 61.300 0.119 0.000 1.161 606 I CB -0.093 37.935 38.000 0.048 0.000 1.012 606 I HN 0.191 nan 8.210 nan 0.000 0.421 607 L N 1.319 122.640 121.223 0.163 0.000 1.997 607 L HA -0.250 4.092 4.340 0.004 0.000 0.216 607 L C 2.677 179.728 176.870 0.302 0.000 1.074 607 L CA 2.151 57.120 54.840 0.214 0.000 0.763 607 L CB -0.524 41.637 42.059 0.170 0.000 0.890 607 L HN 0.427 nan 8.230 nan 0.000 0.434 608 E N -0.076 120.293 120.200 0.281 0.000 2.023 608 E HA -0.320 4.033 4.350 0.004 0.000 0.196 608 E C 2.082 178.719 176.600 0.062 0.000 1.003 608 E CA 1.778 58.297 56.400 0.199 0.000 0.809 608 E CB -0.080 29.690 29.700 0.118 0.000 0.755 608 E HN 0.411 nan 8.360 nan 0.000 0.449 609 E N -0.118 120.105 120.200 0.039 0.000 2.114 609 E HA -0.229 4.123 4.350 0.004 0.000 0.199 609 E C 1.986 178.564 176.600 -0.036 0.000 1.008 609 E CA 1.694 58.081 56.400 -0.022 0.000 0.810 609 E CB 0.060 29.753 29.700 -0.011 0.000 0.739 609 E HN 0.156 nan 8.360 nan 0.000 0.456 610 V N 0.892 120.843 119.914 0.062 0.000 2.453 610 V HA -0.172 3.950 4.120 0.004 0.000 0.247 610 V C 2.429 178.587 176.094 0.107 0.000 1.048 610 V CA 1.577 63.966 62.300 0.149 0.000 1.049 610 V CB -0.566 31.421 31.823 0.275 0.000 0.672 610 V HN 0.458 nan 8.190 nan 0.000 0.457 611 A N -0.125 122.774 122.820 0.131 0.000 1.969 611 A HA -0.171 4.151 4.320 0.004 0.000 0.218 611 A C 2.289 179.809 177.584 -0.107 0.000 1.169 611 A CA 1.580 53.685 52.037 0.114 0.000 0.635 611 A CB -0.314 18.858 19.000 0.287 0.000 0.810 611 A HN 0.540 nan 8.150 nan 0.000 0.445 612 K N -0.036 120.256 120.400 -0.180 0.000 2.001 612 K HA -0.104 4.218 4.320 0.004 0.000 0.208 612 K C 1.861 178.248 176.600 -0.355 0.000 1.048 612 K CA 1.339 57.473 56.287 -0.255 0.000 0.932 612 K CB -0.172 32.192 32.500 -0.226 0.000 0.715 612 K HN 0.190 nan 8.250 nan 0.000 0.437 613 K N 0.670 120.763 120.400 -0.512 0.000 2.211 613 K HA -0.103 4.220 4.320 0.004 0.000 0.204 613 K C 1.873 177.890 176.600 -0.973 0.000 1.047 613 K CA 1.385 57.092 56.287 -0.967 0.000 0.935 613 K CB -0.160 31.329 32.500 -1.684 0.000 0.728 613 K HN 0.297 nan 8.250 nan 0.000 0.452 614 M N 0.164 119.428 119.600 -0.559 0.000 2.556 614 M HA -0.042 4.440 4.480 0.004 0.000 0.245 614 M C -0.336 175.831 176.300 -0.221 0.000 1.128 614 M CA 0.188 55.300 55.300 -0.312 0.000 1.069 614 M CB -0.255 32.311 32.600 -0.057 0.000 1.469 614 M HN 0.045 nan 8.290 nan 0.000 0.494 615 D N 1.798 122.049 120.400 -0.249 0.000 2.737 615 D HA -0.156 4.487 4.640 0.004 0.000 0.238 615 D C -0.946 175.282 176.300 -0.119 0.000 1.157 615 D CA 0.377 54.264 54.000 -0.189 0.000 0.694 615 D CB -0.721 39.974 40.800 -0.175 0.000 1.021 615 D HN 0.295 nan 8.370 nan 0.000 0.420 616 L N -0.017 121.146 121.223 -0.100 0.000 2.439 616 L HA 0.373 4.716 4.340 0.004 0.000 0.259 616 L C 1.019 177.828 176.870 -0.101 0.000 1.129 616 L CA -0.847 53.974 54.840 -0.031 0.000 0.803 616 L CB 0.551 42.662 42.059 0.088 0.000 1.161 616 L HN 0.059 nan 8.230 nan 0.000 0.462 617 D N 1.766 122.141 120.400 -0.042 0.000 2.416 617 D HA 0.136 4.778 4.640 0.004 0.000 0.240 617 D C 0.329 176.520 176.300 -0.182 0.000 1.250 617 D CA 0.177 54.129 54.000 -0.080 0.000 0.967 617 D CB 0.659 41.458 40.800 -0.002 0.000 1.059 617 D HN 0.359 nan 8.370 nan 0.000 0.512 618 M N 2.606 121.941 119.600 -0.442 0.000 2.530 618 M HA 0.159 4.642 4.480 0.004 0.000 0.231 618 M C 1.586 177.642 176.300 -0.407 0.000 1.180 618 M CA -0.081 54.671 55.300 -0.913 0.000 0.985 618 M CB 0.479 32.356 32.600 -1.206 0.000 1.623 618 M HN 0.121 nan 8.290 nan 0.000 0.475 619 R N 1.658 122.055 120.500 -0.171 0.000 2.161 619 R HA 0.040 4.382 4.340 0.004 0.000 0.213 619 R C 0.180 176.498 176.300 0.031 0.000 1.055 619 R CA 0.807 56.869 56.100 -0.065 0.000 0.996 619 R CB 0.202 30.473 30.300 -0.048 0.000 0.901 619 R HN 0.333 nan 8.270 nan 0.000 0.456 620 K N -0.451 120.008 120.400 0.098 0.000 2.513 620 K HA 0.218 4.540 4.320 0.004 0.000 0.251 620 K C 0.316 177.074 176.600 0.263 0.000 0.939 620 K CA -0.435 55.942 56.287 0.150 0.000 0.793 620 K CB 1.896 34.451 32.500 0.091 0.000 1.241 620 K HN -0.157 nan 8.250 nan 0.000 0.431 621 T N -1.442 113.254 114.554 0.235 0.000 2.849 621 T HA -0.239 4.114 4.350 0.004 0.000 0.270 621 T C 1.826 176.580 174.700 0.090 0.000 1.066 621 T CA 1.798 63.993 62.100 0.159 0.000 1.130 621 T CB -0.594 68.304 68.868 0.050 0.000 0.864 621 T HN 0.675 nan 8.240 nan 0.000 0.481 622 S N 2.101 117.854 115.700 0.090 0.000 2.528 622 S HA -0.115 4.357 4.470 0.004 0.000 0.244 622 S C 2.065 176.711 174.600 0.076 0.000 0.982 622 S CA 1.006 59.244 58.200 0.062 0.000 0.953 622 S CB -0.955 62.277 63.200 0.053 0.000 0.754 622 S HN 0.824 nan 8.310 nan 0.000 0.529 623 S N 1.348 117.127 115.700 0.131 0.000 2.558 623 S HA 0.293 4.766 4.470 0.004 0.000 0.217 623 S C 0.858 175.536 174.600 0.130 0.000 0.975 623 S CA 0.050 58.334 58.200 0.140 0.000 0.912 623 S CB -0.889 62.424 63.200 0.189 0.000 0.776 623 S HN 0.609 nan 8.310 nan 0.000 0.526 624 L N 1.234 122.503 121.223 0.076 0.000 3.634 624 L HA -0.160 4.183 4.340 0.004 0.000 0.423 624 L C 1.490 178.371 176.870 0.017 0.000 1.253 624 L CA 0.604 55.432 54.840 -0.019 0.000 0.885 624 L CB -2.334 39.726 42.059 0.002 0.000 1.789 624 L HN 0.744 nan 8.230 nan 0.000 0.904 625 W N -0.348 120.969 121.300 0.028 0.000 2.425 625 W HA -0.077 4.586 4.660 0.004 0.000 0.277 625 W C 1.659 178.204 176.519 0.043 0.000 1.231 625 W CA 1.034 58.398 57.345 0.032 0.000 1.248 625 W CB -0.554 28.917 29.460 0.019 0.000 1.117 625 W HN 0.292 nan 8.180 nan 0.000 0.568 626 K N 1.072 121.036 120.400 -0.727 0.000 2.062 626 K HA -0.133 4.190 4.320 0.004 0.000 0.205 626 K C 1.505 177.978 176.600 -0.212 0.000 1.051 626 K CA 2.186 58.089 56.287 -0.639 0.000 0.941 626 K CB -0.249 31.732 32.500 -0.866 0.000 0.719 626 K HN 0.006 nan 8.250 nan 0.000 0.440 627 D N 0.728 121.026 120.400 -0.169 0.000 2.117 627 D HA -0.148 4.494 4.640 0.004 0.000 0.197 627 D C 1.954 178.266 176.300 0.019 0.000 0.987 627 D CA 1.087 55.049 54.000 -0.064 0.000 0.829 627 D CB -0.009 40.758 40.800 -0.055 0.000 0.961 627 D HN 0.194 nan 8.370 nan 0.000 0.460 628 Q N 0.140 119.977 119.800 0.062 0.000 2.084 628 Q HA -0.066 4.277 4.340 0.004 0.000 0.202 628 Q C 2.281 178.385 176.000 0.174 0.000 0.978 628 Q CA 1.333 57.212 55.803 0.127 0.000 0.844 628 Q CB -0.168 28.666 28.738 0.159 0.000 0.898 628 Q HN 0.305 nan 8.270 nan 0.000 0.426 629 A N 0.714 123.651 122.820 0.194 0.000 1.930 629 A HA -0.157 4.166 4.320 0.004 0.000 0.217 629 A C 2.021 179.732 177.584 0.212 0.000 1.175 629 A CA 0.918 53.106 52.037 0.250 0.000 0.627 629 A CB -0.516 18.657 19.000 0.288 0.000 0.815 629 A HN 0.321 nan 8.150 nan 0.000 0.443 630 L N 0.002 121.299 121.223 0.124 0.000 2.017 630 L HA -0.125 4.218 4.340 0.004 0.000 0.208 630 L C 2.429 179.356 176.870 0.095 0.000 1.073 630 L CA 1.900 56.792 54.840 0.087 0.000 0.745 630 L CB -0.525 41.541 42.059 0.012 0.000 0.894 630 L HN 0.172 nan 8.230 nan 0.000 0.432 631 V N -0.277 119.694 119.914 0.096 0.000 2.287 631 V HA -0.254 3.869 4.120 0.004 0.000 0.248 631 V C 2.620 178.786 176.094 0.120 0.000 1.053 631 V CA 1.842 64.199 62.300 0.095 0.000 1.027 631 V CB -0.745 31.137 31.823 0.098 0.000 0.646 631 V HN 0.449 nan 8.190 nan 0.000 0.447 632 E N -0.111 120.204 120.200 0.191 0.000 2.153 632 E HA -0.136 4.217 4.350 0.004 0.000 0.194 632 E C 2.120 178.834 176.600 0.190 0.000 0.988 632 E CA 1.207 57.758 56.400 0.252 0.000 0.811 632 E CB -0.291 29.648 29.700 0.399 0.000 0.746 632 E HN 0.595 nan 8.360 nan 0.000 0.466 633 I N 1.081 121.791 120.570 0.234 0.000 2.315 633 I HA -0.253 3.919 4.170 0.004 0.000 0.248 633 I C 1.624 177.793 176.117 0.088 0.000 1.117 633 I CA 0.935 62.382 61.300 0.244 0.000 1.404 633 I CB -0.213 37.999 38.000 0.354 0.000 1.071 633 I HN 0.036 nan 8.210 nan 0.000 0.419 634 N N 0.708 119.443 118.700 0.058 0.000 2.331 634 N HA -0.038 4.704 4.740 0.004 0.000 0.180 634 N C 1.820 177.306 175.510 -0.040 0.000 1.019 634 N CA 0.901 53.949 53.050 -0.003 0.000 0.881 634 N CB -0.027 38.456 38.487 -0.007 0.000 0.972 634 N HN 0.281 nan 8.380 nan 0.000 0.435 635 I N 0.309 120.839 120.570 -0.067 0.000 2.252 635 I HA -0.207 3.966 4.170 0.004 0.000 0.245 635 I C 2.251 178.209 176.117 -0.265 0.000 1.102 635 I CA 0.681 61.883 61.300 -0.164 0.000 1.385 635 I CB -0.271 37.591 38.000 -0.230 0.000 1.064 635 I HN 0.154 nan 8.210 nan 0.000 0.414 636 A N 0.509 123.118 122.820 -0.352 0.000 1.883 636 A HA -0.168 4.154 4.320 0.004 0.000 0.217 636 A C 2.426 179.947 177.584 -0.107 0.000 1.186 636 A CA 1.841 53.622 52.037 -0.426 0.000 0.624 636 A CB -0.983 17.461 19.000 -0.927 0.000 0.822 636 A HN 0.233 nan 8.150 nan 0.000 0.444 637 V N 0.050 119.944 119.914 -0.034 0.000 2.261 637 V HA -0.270 3.853 4.120 0.004 0.000 0.246 637 V C 2.599 178.716 176.094 0.038 0.000 1.047 637 V CA 2.057 64.382 62.300 0.042 0.000 1.015 637 V CB -0.811 30.961 31.823 -0.085 0.000 0.642 637 V HN 0.570 nan 8.190 nan 0.000 0.446 638 L N -1.305 119.900 121.223 -0.030 0.000 2.017 638 L HA -0.230 4.112 4.340 0.004 0.000 0.208 638 L C 2.513 179.417 176.870 0.057 0.000 1.073 638 L CA 2.166 56.999 54.840 -0.011 0.000 0.745 638 L CB -0.752 41.296 42.059 -0.018 0.000 0.894 638 L HN 0.420 nan 8.230 nan 0.000 0.432 639 Y N 0.540 120.787 120.300 -0.088 0.000 2.181 639 Y HA -0.275 4.277 4.550 0.004 0.000 0.288 639 Y C 2.749 178.631 175.900 -0.031 0.000 1.146 639 Y CA 1.762 59.801 58.100 -0.102 0.000 1.164 639 Y CB -0.254 38.071 38.460 -0.226 0.000 0.982 639 Y HN 0.078 nan 8.280 nan 0.000 0.515 640 S N 0.101 115.783 115.700 -0.029 0.000 2.356 640 S HA -0.158 4.315 4.470 0.004 0.000 0.223 640 S C 1.765 176.332 174.600 -0.055 0.000 1.032 640 S CA 1.473 59.631 58.200 -0.071 0.000 1.005 640 S CB -0.720 62.541 63.200 0.102 0.000 0.867 640 S HN 0.426 nan 8.310 nan 0.000 0.449 641 F N 2.059 121.941 119.950 -0.113 0.000 2.113 641 F HA -0.092 4.437 4.527 0.004 0.000 0.297 641 F C 2.680 178.409 175.800 -0.119 0.000 1.103 641 F CA 1.123 59.077 58.000 -0.078 0.000 1.248 641 F CB -0.807 38.174 39.000 -0.031 0.000 0.999 641 F HN 0.205 nan 8.300 nan 0.000 0.475 642 Q N -0.611 119.215 119.800 0.043 0.000 2.135 642 Q HA -0.170 4.172 4.340 0.004 0.000 0.204 642 Q C 2.309 178.219 176.000 -0.149 0.000 0.981 642 Q CA 1.841 57.612 55.803 -0.055 0.000 0.856 642 Q CB -0.434 28.266 28.738 -0.063 0.000 0.902 642 Q HN 0.288 nan 8.270 nan 0.000 0.425 643 S N 1.042 116.573 115.700 -0.283 0.000 2.383 643 S HA -0.103 4.370 4.470 0.004 0.000 0.227 643 S C 0.995 175.476 174.600 -0.198 0.000 1.026 643 S CA 1.132 59.141 58.200 -0.319 0.000 0.981 643 S CB -0.052 62.819 63.200 -0.548 0.000 0.818 643 S HN 0.318 nan 8.310 nan 0.000 0.472 644 D N 0.832 121.122 120.400 -0.182 0.000 2.328 644 D HA 0.139 4.782 4.640 0.004 0.000 0.226 644 D C -0.070 176.159 176.300 -0.118 0.000 1.066 644 D CA 0.131 54.041 54.000 -0.151 0.000 0.861 644 D CB -0.115 40.571 40.800 -0.190 0.000 0.912 644 D HN 0.309 nan 8.370 nan 0.000 0.521 645 K N -0.451 119.890 120.400 -0.100 0.000 3.148 645 K HA -0.143 4.180 4.320 0.004 0.000 0.267 645 K C -0.832 175.733 176.600 -0.057 0.000 0.996 645 K CA 0.103 56.346 56.287 -0.073 0.000 0.737 645 K CB -1.586 30.872 32.500 -0.070 0.000 1.308 645 K HN 0.016 nan 8.250 nan 0.000 0.470 646 V N 1.162 121.057 119.914 -0.032 0.000 2.417 646 V HA 0.150 4.272 4.120 0.004 0.000 0.291 646 V C 0.765 176.937 176.094 0.130 0.000 1.024 646 V CA -0.724 61.590 62.300 0.025 0.000 0.861 646 V CB 1.971 33.759 31.823 -0.058 0.000 0.985 646 V HN 0.282 nan 8.190 nan 0.000 0.436 647 T N 6.322 120.903 114.554 0.044 0.000 2.933 647 T HA 0.399 4.752 4.350 0.004 0.000 0.306 647 T C -0.234 174.511 174.700 0.075 0.000 1.045 647 T CA 0.918 62.965 62.100 -0.087 0.000 1.143 647 T CB 0.079 68.727 68.868 -0.366 0.000 1.003 647 T HN 0.581 nan 8.240 nan 0.000 0.540 648 I N 2.077 122.636 120.570 -0.018 0.000 2.842 648 I HA 0.551 4.723 4.170 0.004 0.000 0.296 648 I C -1.681 174.467 176.117 0.051 0.000 1.538 648 I CA -0.861 60.479 61.300 0.067 0.000 0.994 648 I CB 1.765 39.727 38.000 -0.063 0.000 1.372 648 I HN 0.464 nan 8.210 nan 0.000 0.478 649 V N 6.098 126.098 119.914 0.142 0.000 2.709 649 V HA 0.506 4.628 4.120 0.004 0.000 0.308 649 V C -1.109 175.036 176.094 0.085 0.000 1.062 649 V CA -0.393 61.987 62.300 0.133 0.000 0.901 649 V CB 2.051 34.033 31.823 0.265 0.000 1.003 649 V HN 0.806 nan 8.190 nan 0.000 0.425 650 D N 5.248 125.677 120.400 0.048 0.000 2.354 650 D HA 0.098 4.741 4.640 0.004 0.000 0.247 650 D C 0.955 177.258 176.300 0.005 0.000 1.138 650 D CA -0.104 53.909 54.000 0.022 0.000 0.958 650 D CB 0.778 41.560 40.800 -0.031 0.000 1.144 650 D HN 0.822 nan 8.370 nan 0.000 0.458 651 H N 0.246 119.244 119.070 -0.120 0.000 2.456 651 H HA -0.137 4.421 4.556 0.004 0.000 0.296 651 H C 1.214 176.454 175.328 -0.146 0.000 1.079 651 H CA 1.113 57.064 56.048 -0.162 0.000 1.322 651 H CB -0.586 29.024 29.762 -0.252 0.000 1.388 651 H HN 0.509 nan 8.280 nan 0.000 0.538 652 H N 1.065 119.929 119.070 -0.343 0.000 2.333 652 H HA 0.022 4.580 4.556 0.004 0.000 0.302 652 H C 2.333 177.636 175.328 -0.043 0.000 1.075 652 H CA 1.397 57.336 56.048 -0.181 0.000 1.348 652 H CB 0.068 29.690 29.762 -0.234 0.000 1.393 652 H HN 0.341 nan 8.280 nan 0.000 0.509 653 S N 0.636 116.384 115.700 0.080 0.000 2.368 653 S HA -0.069 4.403 4.470 0.004 0.000 0.224 653 S C 2.447 177.115 174.600 0.114 0.000 1.029 653 S CA 0.839 59.093 58.200 0.089 0.000 0.988 653 S CB -0.209 63.036 63.200 0.075 0.000 0.838 653 S HN 0.519 nan 8.310 nan 0.000 0.462 654 A N 1.668 124.556 122.820 0.112 0.000 1.930 654 A HA -0.118 4.205 4.320 0.004 0.000 0.217 654 A C 2.427 180.107 177.584 0.159 0.000 1.175 654 A CA 2.085 54.205 52.037 0.139 0.000 0.627 654 A CB -1.307 17.765 19.000 0.120 0.000 0.815 654 A HN 0.635 nan 8.150 nan 0.000 0.443 655 T N -2.378 112.258 114.554 0.137 0.000 2.904 655 T HA -0.088 4.264 4.350 0.004 0.000 0.267 655 T C 1.723 176.554 174.700 0.218 0.000 1.059 655 T CA 1.366 63.572 62.100 0.177 0.000 1.137 655 T CB -0.248 68.697 68.868 0.128 0.000 0.879 655 T HN 0.607 nan 8.240 nan 0.000 0.467 656 E N 1.115 121.416 120.200 0.169 0.000 2.077 656 E HA -0.118 4.234 4.350 0.004 0.000 0.193 656 E C 2.303 178.992 176.600 0.148 0.000 0.989 656 E CA 1.205 57.693 56.400 0.146 0.000 0.800 656 E CB -0.224 29.543 29.700 0.111 0.000 0.746 656 E HN 0.517 nan 8.360 nan 0.000 0.452 657 S N 0.106 115.903 115.700 0.162 0.000 2.382 657 S HA -0.138 4.334 4.470 0.004 0.000 0.228 657 S C 1.463 176.184 174.600 0.203 0.000 1.027 657 S CA 0.975 59.271 58.200 0.160 0.000 0.991 657 S CB -0.388 62.909 63.200 0.161 0.000 0.823 657 S HN 0.379 nan 8.310 nan 0.000 0.469 658 F N 2.308 122.325 119.950 0.112 0.000 2.171 658 F HA -0.067 4.462 4.527 0.004 0.000 0.300 658 F C 1.821 177.717 175.800 0.160 0.000 1.090 658 F CA 0.903 58.990 58.000 0.144 0.000 1.293 658 F CB -0.263 38.802 39.000 0.109 0.000 1.013 658 F HN 0.092 nan 8.300 nan 0.000 0.486 659 I N 0.647 121.265 120.570 0.082 0.000 2.226 659 I HA -0.288 3.884 4.170 0.004 0.000 0.245 659 I C 2.224 178.298 176.117 -0.072 0.000 1.100 659 I CA 1.524 62.812 61.300 -0.019 0.000 1.374 659 I CB -1.234 36.818 38.000 0.086 0.000 1.057 659 I HN 0.200 nan 8.210 nan 0.000 0.413 660 K N -0.513 119.887 120.400 -0.000 0.000 2.057 660 K HA -0.237 4.085 4.320 0.004 0.000 0.207 660 K C 2.171 178.763 176.600 -0.013 0.000 1.049 660 K CA 1.441 57.730 56.287 0.003 0.000 0.931 660 K CB -0.384 32.142 32.500 0.043 0.000 0.714 660 K HN 0.327 nan 8.250 nan 0.000 0.440 661 H N 1.025 120.029 119.070 -0.110 0.000 2.293 661 H HA -0.071 4.488 4.556 0.004 0.000 0.300 661 H C 2.056 177.274 175.328 -0.183 0.000 1.082 661 H CA 2.052 58.026 56.048 -0.123 0.000 1.308 661 H CB -0.096 29.592 29.762 -0.123 0.000 1.375 661 H HN 0.055 nan 8.280 nan 0.000 0.495 662 M N 0.187 119.491 119.600 -0.493 0.000 2.108 662 M HA -0.188 4.294 4.480 0.004 0.000 0.261 662 M C 1.905 178.126 176.300 -0.131 0.000 1.066 662 M CA 2.180 57.223 55.300 -0.428 0.000 1.107 662 M CB -0.049 32.263 32.600 -0.481 0.000 1.356 662 M HN 0.489 nan 8.290 nan 0.000 0.406 663 E N -0.195 119.922 120.200 -0.138 0.000 2.077 663 E HA -0.226 4.126 4.350 0.004 0.000 0.193 663 E C 1.735 178.323 176.600 -0.020 0.000 0.989 663 E CA 1.424 57.778 56.400 -0.076 0.000 0.800 663 E CB -0.552 29.100 29.700 -0.081 0.000 0.746 663 E HN 0.690 nan 8.360 nan 0.000 0.452 664 N N 0.714 119.377 118.700 -0.063 0.000 2.069 664 N HA -0.203 4.539 4.740 0.004 0.000 0.191 664 N C 1.792 177.267 175.510 -0.058 0.000 1.031 664 N CA 0.885 53.908 53.050 -0.044 0.000 0.852 664 N CB 0.180 38.647 38.487 -0.033 0.000 1.018 664 N HN 0.088 nan 8.380 nan 0.000 0.423 665 E N 0.128 120.228 120.200 -0.166 0.000 2.085 665 E HA -0.193 4.159 4.350 0.004 0.000 0.194 665 E C 1.811 178.353 176.600 -0.097 0.000 0.994 665 E CA 0.989 57.272 56.400 -0.195 0.000 0.801 665 E CB -0.460 29.002 29.700 -0.397 0.000 0.743 665 E HN 0.549 nan 8.360 nan 0.000 0.453 666 Y N 1.163 121.385 120.300 -0.130 0.000 2.165 666 Y HA -0.187 4.366 4.550 0.004 0.000 0.286 666 Y C 2.602 178.480 175.900 -0.037 0.000 1.155 666 Y CA 1.602 59.666 58.100 -0.061 0.000 1.164 666 Y CB -0.115 38.316 38.460 -0.048 0.000 0.978 666 Y HN -0.003 nan 8.280 nan 0.000 0.513 667 R N -1.047 119.518 120.500 0.108 0.000 2.057 667 R HA -0.132 4.211 4.340 0.004 0.000 0.229 667 R C 2.444 178.758 176.300 0.023 0.000 1.136 667 R CA 1.654 57.789 56.100 0.057 0.000 0.952 667 R CB -0.952 29.371 30.300 0.037 0.000 0.848 667 R HN 0.535 nan 8.270 nan 0.000 0.430 668 C N -0.786 118.517 119.300 0.005 0.000 2.485 668 C HA 0.242 4.705 4.460 0.004 0.000 0.277 668 C C 2.276 177.254 174.990 -0.020 0.000 1.376 668 C CA 0.003 59.021 59.018 -0.000 0.000 1.759 668 C CB -0.308 27.440 27.740 0.014 0.000 1.970 668 C HN 0.345 nan 8.230 nan 0.000 0.509 669 R N 0.202 120.670 120.500 -0.053 0.000 2.344 669 R HA 0.316 4.658 4.340 0.004 0.000 0.209 669 R C 1.619 177.858 176.300 -0.102 0.000 0.886 669 R CA 0.921 56.972 56.100 -0.082 0.000 1.040 669 R CB 0.278 30.503 30.300 -0.126 0.000 1.114 669 R HN 0.668 nan 8.270 nan 0.000 0.547 670 G N -0.235 108.500 108.800 -0.108 0.000 2.141 670 G HA2 -0.151 3.812 3.960 0.004 0.000 0.242 670 G HA3 -0.151 3.812 3.960 0.004 0.000 0.242 670 G C 0.093 174.833 174.900 -0.267 0.000 0.982 670 G CA 0.015 45.047 45.100 -0.113 0.000 0.662 670 G HN 0.793 nan 8.290 nan 0.000 0.527 671 G N -2.384 106.126 108.800 -0.484 0.000 2.328 671 G HA2 0.546 4.508 3.960 0.004 0.000 0.299 671 G HA3 0.546 4.508 3.960 0.004 0.000 0.299 671 G C -0.905 173.640 174.900 -0.591 0.000 1.435 671 G CA 0.351 44.974 45.100 -0.795 0.000 0.865 671 G HN 1.818 nan 8.290 nan 0.000 0.601 672 C N 2.458 121.465 119.300 -0.489 0.000 3.102 672 C HA 0.613 5.076 4.460 0.004 0.000 0.363 672 C C -2.511 172.383 174.990 -0.160 0.000 1.048 672 C CA -1.150 57.731 59.018 -0.230 0.000 1.330 672 C CB 0.625 28.285 27.740 -0.134 0.000 1.771 672 C HN 0.695 nan 8.230 nan 0.000 0.526 673 P HA 0.392 nan 4.420 nan 0.000 0.267 673 P C -0.553 176.655 177.300 -0.153 0.000 1.205 673 P CA 0.669 63.412 63.100 -0.594 0.000 0.765 673 P CB 1.139 32.236 31.700 -1.004 0.000 0.828 674 A N 2.523 125.330 122.820 -0.023 0.000 2.486 674 A HA 0.427 4.749 4.320 0.004 0.000 0.300 674 A C -1.063 176.592 177.584 0.118 0.000 1.048 674 A CA -0.563 51.553 52.037 0.132 0.000 0.696 674 A CB 1.347 20.560 19.000 0.355 0.000 1.278 674 A HN 0.463 nan 8.150 nan 0.000 0.405 675 D N 1.807 122.268 120.400 0.101 0.000 2.443 675 D HA 0.145 4.787 4.640 0.004 0.000 0.221 675 D C 0.740 177.183 176.300 0.237 0.000 1.097 675 D CA -0.474 53.617 54.000 0.151 0.000 0.865 675 D CB 0.431 41.275 40.800 0.073 0.000 1.034 675 D HN 0.596 nan 8.370 nan 0.000 0.511 676 W N 3.881 125.235 121.300 0.092 0.000 2.321 676 W HA -0.266 4.397 4.660 0.004 0.000 0.306 676 W C 1.754 178.322 176.519 0.081 0.000 1.217 676 W CA 1.201 58.589 57.345 0.071 0.000 1.257 676 W CB 0.007 29.485 29.460 0.029 0.000 1.145 676 W HN 0.314 nan 8.180 nan 0.000 0.509 677 V N -0.519 119.699 119.914 0.508 0.000 2.469 677 V HA -0.318 3.805 4.120 0.004 0.000 0.251 677 V C 1.528 177.730 176.094 0.179 0.000 1.064 677 V CA 2.093 64.627 62.300 0.389 0.000 1.066 677 V CB -0.903 31.159 31.823 0.398 0.000 0.667 677 V HN 0.314 nan 8.190 nan 0.000 0.461 678 W N -1.533 119.761 121.300 -0.011 0.000 2.683 678 W HA 0.231 4.894 4.660 0.004 0.000 0.267 678 W C 2.186 178.608 176.519 -0.163 0.000 1.243 678 W CA -0.074 57.233 57.345 -0.063 0.000 1.380 678 W CB -0.134 29.311 29.460 -0.026 0.000 1.063 678 W HN 0.061 nan 8.180 nan 0.000 0.599 679 I N 0.120 120.671 120.570 -0.030 0.000 2.202 679 I HA -0.122 4.051 4.170 0.004 0.000 0.242 679 I C 0.732 176.662 176.117 -0.312 0.000 1.091 679 I CA 0.898 62.052 61.300 -0.243 0.000 1.368 679 I CB -1.637 36.163 38.000 -0.334 0.000 1.058 679 I HN -0.421 nan 8.210 nan 0.000 0.410 680 V N 3.989 123.619 119.914 -0.472 0.000 2.493 680 V HA 0.012 4.135 4.120 0.004 0.000 0.292 680 V C -1.858 174.063 176.094 -0.287 0.000 1.016 680 V CA -0.913 61.102 62.300 -0.476 0.000 1.097 680 V CB -0.364 30.946 31.823 -0.856 0.000 0.947 680 V HN 0.167 nan 8.190 nan 0.000 0.479 681 P HA 0.082 nan 4.420 nan 0.000 0.267 681 P C -1.794 175.380 177.300 -0.210 0.000 1.201 681 P CA -0.998 61.981 63.100 -0.201 0.000 0.775 681 P CB -0.001 31.585 31.700 -0.190 0.000 0.854 682 P HA 0.004 nan 4.420 nan 0.000 0.242 682 P C -0.082 177.108 177.300 -0.185 0.000 1.197 682 P CA 1.057 64.040 63.100 -0.195 0.000 0.765 682 P CB -0.010 31.569 31.700 -0.203 0.000 0.936 683 M N -4.896 114.563 119.600 -0.235 0.000 2.520 683 M HA 0.493 4.976 4.480 0.004 0.000 0.283 683 M C -0.365 175.820 176.300 -0.190 0.000 1.237 683 M CA -0.597 54.578 55.300 -0.208 0.000 0.885 683 M CB 1.871 34.325 32.600 -0.244 0.000 1.727 683 M HN -0.359 nan 8.290 nan 0.000 0.468 684 S N 0.634 116.279 115.700 -0.092 0.000 3.533 684 S HA -0.189 4.283 4.470 0.004 0.000 0.347 684 S C 1.145 175.725 174.600 -0.033 0.000 1.101 684 S CA 1.003 59.192 58.200 -0.018 0.000 1.009 684 S CB -1.959 61.306 63.200 0.107 0.000 0.916 684 S HN 1.256 nan 8.310 nan 0.000 0.496 685 G N 2.382 111.133 108.800 -0.081 0.000 2.719 685 G HA2 -0.377 3.585 3.960 0.004 0.000 0.219 685 G HA3 -0.377 3.585 3.960 0.004 0.000 0.219 685 G C 1.486 176.278 174.900 -0.179 0.000 1.234 685 G CA 1.817 46.876 45.100 -0.069 0.000 0.788 685 G HN 1.354 nan 8.290 nan 0.000 0.619 686 S N 0.838 116.175 115.700 -0.604 0.000 2.547 686 S HA -0.003 4.469 4.470 0.004 0.000 0.235 686 S C 2.128 176.675 174.600 -0.089 0.000 0.980 686 S CA 1.129 58.824 58.200 -0.842 0.000 0.941 686 S CB -0.472 62.006 63.200 -1.205 0.000 0.763 686 S HN 0.807 nan 8.310 nan 0.000 0.532 687 I N 0.612 121.191 120.570 0.016 0.000 3.812 687 I HA 0.237 4.409 4.170 0.004 0.000 0.320 687 I C 0.339 176.591 176.117 0.224 0.000 1.276 687 I CA -0.251 61.133 61.300 0.141 0.000 1.164 687 I CB -0.662 37.418 38.000 0.133 0.000 1.009 687 I HN 0.221 nan 8.210 nan 0.000 0.431 688 T N -1.520 113.165 114.554 0.219 0.000 2.859 688 T HA 0.441 4.793 4.350 0.004 0.000 0.281 688 T C -1.458 173.417 174.700 0.292 0.000 1.005 688 T CA -1.962 60.282 62.100 0.240 0.000 1.025 688 T CB 1.766 70.732 68.868 0.164 0.000 0.977 688 T HN -0.087 nan 8.240 nan 0.000 0.458 689 P HA -0.152 nan 4.420 nan 0.000 0.217 689 P C 1.815 179.317 177.300 0.336 0.000 1.148 689 P CA 1.277 64.568 63.100 0.319 0.000 0.828 689 P CB -0.343 31.486 31.700 0.216 0.000 0.783 690 V N -3.600 116.461 119.914 0.245 0.000 2.594 690 V HA -0.214 3.908 4.120 0.004 0.000 0.253 690 V C 2.405 178.588 176.094 0.148 0.000 1.069 690 V CA 1.382 63.791 62.300 0.182 0.000 1.082 690 V CB -2.286 29.574 31.823 0.062 0.000 0.680 690 V HN -0.103 nan 8.190 nan 0.000 0.469 691 F N 1.799 121.732 119.950 -0.028 0.000 2.161 691 F HA -0.177 4.352 4.527 0.003 0.000 0.300 691 F C 2.459 178.371 175.800 0.187 0.000 1.089 691 F CA 2.270 60.271 58.000 0.001 0.000 1.282 691 F CB -0.271 38.601 39.000 -0.213 0.000 1.010 691 F HN 0.282 nan 8.300 nan 0.000 0.485 692 H N -1.048 118.344 119.070 0.537 0.000 2.539 692 H HA 0.105 4.663 4.556 0.004 0.000 0.267 692 H C 0.281 175.845 175.328 0.394 0.000 0.982 692 H CA 0.200 56.514 56.048 0.443 0.000 1.146 692 H CB -0.176 29.826 29.762 0.400 0.000 1.382 692 H HN 0.253 nan 8.280 nan 0.000 0.577 693 Q N 1.997 122.068 119.800 0.451 0.000 2.314 693 Q HA 0.149 4.491 4.340 0.004 0.000 0.259 693 Q C -0.545 175.684 176.000 0.382 0.000 0.951 693 Q CA -0.391 55.628 55.803 0.360 0.000 0.909 693 Q CB 0.786 29.698 28.738 0.290 0.000 1.236 693 Q HN 0.244 nan 8.270 nan 0.000 0.444 694 E N 3.565 123.937 120.200 0.287 0.000 2.373 694 E HA 0.254 4.606 4.350 0.004 0.000 0.267 694 E C -0.495 176.245 176.600 0.233 0.000 1.032 694 E CA 0.268 56.803 56.400 0.225 0.000 0.889 694 E CB 0.848 30.664 29.700 0.194 0.000 0.984 694 E HN 0.590 nan 8.360 nan 0.000 0.425 695 M N 2.400 122.150 119.600 0.250 0.000 2.501 695 M HA 0.395 4.877 4.480 0.004 0.000 0.293 695 M C -1.091 175.339 176.300 0.217 0.000 1.192 695 M CA -0.670 54.793 55.300 0.272 0.000 0.886 695 M CB 1.850 34.664 32.600 0.356 0.000 1.710 695 M HN 0.233 nan 8.290 nan 0.000 0.457 696 L N 1.806 123.165 121.223 0.226 0.000 2.313 696 L HA 0.508 4.851 4.340 0.004 0.000 0.283 696 L C -0.552 176.400 176.870 0.136 0.000 1.013 696 L CA -0.417 54.551 54.840 0.213 0.000 0.816 696 L CB 1.581 43.818 42.059 0.296 0.000 1.236 696 L HN 0.718 nan 8.230 nan 0.000 0.419 697 N N 3.017 121.797 118.700 0.133 0.000 2.417 697 N HA 0.540 5.283 4.740 0.004 0.000 0.274 697 N C -1.664 173.923 175.510 0.129 0.000 0.987 697 N CA -0.443 52.623 53.050 0.027 0.000 0.912 697 N CB 1.191 39.712 38.487 0.057 0.000 1.177 697 N HN 0.474 nan 8.380 nan 0.000 0.490 698 Y N -0.003 120.317 120.300 0.034 0.000 2.638 698 Y HA 0.506 5.059 4.550 0.004 0.000 0.335 698 Y C -1.217 174.687 175.900 0.006 0.000 1.155 698 Y CA -1.389 56.726 58.100 0.024 0.000 1.046 698 Y CB 0.838 39.323 38.460 0.040 0.000 1.303 698 Y HN 0.193 nan 8.280 nan 0.000 0.460 699 R N 1.898 122.517 120.500 0.199 0.000 2.294 699 R HA 0.700 5.043 4.340 0.004 0.000 0.319 699 R C -1.329 175.044 176.300 0.122 0.000 0.984 699 R CA -0.568 55.584 56.100 0.086 0.000 0.861 699 R CB 1.299 31.625 30.300 0.043 0.000 1.104 699 R HN 0.640 nan 8.270 nan 0.000 0.451 700 L N 1.622 122.884 121.223 0.066 0.000 2.333 700 L HA 0.602 4.944 4.340 0.004 0.000 0.269 700 L C 0.192 177.067 176.870 0.009 0.000 1.010 700 L CA -0.910 53.967 54.840 0.062 0.000 0.818 700 L CB 2.359 44.455 42.059 0.063 0.000 1.306 700 L HN 0.677 nan 8.230 nan 0.000 0.430 701 T N -1.260 113.305 114.554 0.019 0.000 2.885 701 T HA 0.606 4.958 4.350 0.004 0.000 0.285 701 T C -2.679 172.049 174.700 0.048 0.000 1.019 701 T CA -2.218 59.882 62.100 0.001 0.000 1.010 701 T CB 1.687 70.559 68.868 0.007 0.000 1.022 701 T HN 0.185 nan 8.240 nan 0.000 0.466 702 P HA 0.321 nan 4.420 nan 0.000 0.269 702 P C -0.506 176.697 177.300 -0.162 0.000 1.217 702 P CA -0.072 62.975 63.100 -0.088 0.000 0.783 702 P CB 0.434 32.075 31.700 -0.098 0.000 0.898 703 S N -0.083 115.465 115.700 -0.253 0.000 2.587 703 S HA 0.630 5.102 4.470 0.004 0.000 0.269 703 S C -1.456 172.914 174.600 -0.384 0.000 1.154 703 S CA -0.872 57.163 58.200 -0.275 0.000 0.824 703 S CB 0.654 63.775 63.200 -0.131 0.000 1.118 703 S HN 0.134 nan 8.310 nan 0.000 0.462 704 F N 1.208 121.083 119.950 -0.127 0.000 2.420 704 F HA 0.659 5.189 4.527 0.004 0.000 0.342 704 F C 0.767 176.448 175.800 -0.199 0.000 1.113 704 F CA -0.286 57.632 58.000 -0.136 0.000 1.059 704 F CB 1.503 40.401 39.000 -0.169 0.000 1.128 704 F HN 0.500 nan 8.300 nan 0.000 0.475 705 E N 2.088 122.297 120.200 0.015 0.000 2.336 705 E HA 0.295 4.647 4.350 0.004 0.000 0.267 705 E C -1.286 175.248 176.600 -0.109 0.000 0.906 705 E CA -0.900 55.429 56.400 -0.119 0.000 0.781 705 E CB 2.151 31.829 29.700 -0.037 0.000 1.261 705 E HN 0.477 nan 8.360 nan 0.000 0.436 706 Y N 0.784 121.093 120.300 0.015 0.000 2.300 706 Y HA 0.187 4.740 4.550 0.004 0.000 0.328 706 Y C 0.999 176.887 175.900 -0.020 0.000 1.270 706 Y CA -0.209 57.887 58.100 -0.007 0.000 1.352 706 Y CB 1.004 39.450 38.460 -0.023 0.000 1.286 706 Y HN 0.272 nan 8.280 nan 0.000 0.536 707 Q N 1.534 121.414 119.800 0.133 0.000 2.418 707 Q HA 0.520 4.862 4.340 0.004 0.000 0.282 707 Q C -3.072 172.890 176.000 -0.064 0.000 1.044 707 Q CA -2.346 53.468 55.803 0.019 0.000 0.813 707 Q CB 2.069 30.803 28.738 -0.006 0.000 1.428 707 Q HN 0.338 nan 8.270 nan 0.000 0.402 708 P HA 0.028 nan 4.420 nan 0.000 0.269 708 P C -0.701 176.382 177.300 -0.361 0.000 1.215 708 P CA 0.002 62.983 63.100 -0.199 0.000 0.780 708 P CB 0.528 32.129 31.700 -0.165 0.000 0.898 709 D N 2.924 122.998 120.400 -0.544 0.000 2.488 709 D HA -0.018 4.624 4.640 0.004 0.000 0.238 709 D C -1.004 174.667 176.300 -1.048 0.000 1.138 709 D CA -0.674 52.703 54.000 -1.038 0.000 0.873 709 D CB 0.710 40.492 40.800 -1.698 0.000 1.183 709 D HN 0.317 nan 8.370 nan 0.000 0.458 710 P HA -0.144 nan 4.420 nan 0.000 0.217 710 P C 1.406 178.134 177.300 -0.954 0.000 1.150 710 P CA 1.170 63.637 63.100 -1.055 0.000 0.832 710 P CB -0.157 30.622 31.700 -1.535 0.000 0.787 711 W N 0.488 121.312 121.300 -0.793 0.000 2.611 711 W HA 0.088 4.750 4.660 0.004 0.000 0.251 711 W C 1.265 177.790 176.519 0.010 0.000 1.265 711 W CA 0.349 57.546 57.345 -0.247 0.000 1.295 711 W CB -2.037 27.467 29.460 0.073 0.000 1.129 711 W HN -0.149 nan 8.180 nan 0.000 0.630 712 N N 0.185 118.755 118.700 -0.216 0.000 2.392 712 N HA -0.027 4.715 4.740 0.004 0.000 0.177 712 N C 1.458 176.948 175.510 -0.034 0.000 1.066 712 N CA 1.894 54.917 53.050 -0.045 0.000 0.895 712 N CB -0.062 38.334 38.487 -0.152 0.000 0.988 712 N HN 0.466 nan 8.380 nan 0.000 0.457 713 T N -3.742 110.753 114.554 -0.098 0.000 2.958 713 T HA 0.066 4.419 4.350 0.004 0.000 0.256 713 T C 0.530 175.222 174.700 -0.013 0.000 0.983 713 T CA -0.213 61.853 62.100 -0.057 0.000 0.924 713 T CB -0.133 68.673 68.868 -0.103 0.000 1.136 713 T HN 0.032 nan 8.240 nan 0.000 0.506 714 H N 1.791 120.791 119.070 -0.117 0.000 2.964 714 H HA 0.429 4.987 4.556 0.004 0.000 0.328 714 H C -0.547 174.716 175.328 -0.108 0.000 1.030 714 H CA -0.140 55.823 56.048 -0.141 0.000 1.445 714 H CB 0.485 30.141 29.762 -0.178 0.000 1.449 714 H HN 0.058 nan 8.280 nan 0.000 0.581 715 V N 7.313 126.826 119.914 -0.670 0.000 2.353 715 V HA 0.024 4.146 4.120 0.004 0.000 0.264 715 V C -0.262 175.402 176.094 -0.717 0.000 1.049 715 V CA -0.552 61.488 62.300 -0.433 0.000 0.896 715 V CB -0.386 31.287 31.823 -0.251 0.000 1.025 715 V HN 0.742 nan 8.190 nan 0.000 0.475 716 W N 5.593 126.717 121.300 -0.294 0.000 2.210 716 W HA 0.326 4.988 4.660 0.004 0.000 0.330 716 W C 0.827 177.298 176.519 -0.080 0.000 1.334 716 W CA -0.274 56.999 57.345 -0.119 0.000 1.227 716 W CB 0.517 30.005 29.460 0.048 0.000 1.178 716 W HN 0.354 nan 8.180 nan 0.000 0.560 717 K N 0.000 120.502 120.400 0.170 0.000 2.780 717 K HA 0.000 4.322 4.320 0.004 0.000 0.191 717 K CA 0.000 56.347 56.287 0.101 0.000 0.838 717 K CB 0.000 32.534 32.500 0.056 0.000 1.064 717 K HN 0.000 nan 8.250 nan 0.000 0.543