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 3n64_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 MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG 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 0.000 176.089 176.300 -0.352 0.000 0.893 299 R CA 0.000 55.949 56.100 -0.252 0.000 0.921 299 R CB 0.000 30.311 30.300 0.019 0.000 0.687 300 F N 4.270 124.291 119.950 0.118 0.000 2.458 300 F HA 0.532 5.061 4.527 0.004 0.000 0.336 300 F C -0.026 175.825 175.800 0.085 0.000 1.114 300 F CA -0.796 57.282 58.000 0.130 0.000 0.987 300 F CB 1.539 40.579 39.000 0.067 0.000 1.130 300 F HN 0.067 nan 8.300 nan 0.000 0.458 301 L N 4.114 125.484 121.223 0.244 0.000 2.341 301 L HA 0.501 4.843 4.340 0.004 0.000 0.278 301 L C -0.512 176.444 176.870 0.144 0.000 1.005 301 L CA -0.882 54.005 54.840 0.078 0.000 0.818 301 L CB 1.909 43.875 42.059 -0.155 0.000 1.259 301 L HN 0.574 nan 8.230 nan 0.000 0.418 302 K N 2.905 123.363 120.400 0.097 0.000 2.138 302 K HA 0.619 4.942 4.320 0.004 0.000 0.263 302 K C -0.784 175.851 176.600 0.059 0.000 0.965 302 K CA -0.686 55.645 56.287 0.073 0.000 0.868 302 K CB 2.538 35.054 32.500 0.028 0.000 1.083 302 K HN 0.409 nan 8.250 nan 0.000 0.443 303 V N -0.742 119.188 119.914 0.026 0.000 2.628 303 V HA 0.558 4.681 4.120 0.004 0.000 0.306 303 V C -0.638 175.402 176.094 -0.090 0.000 1.045 303 V CA -0.956 61.346 62.300 0.004 0.000 0.905 303 V CB 1.626 33.476 31.823 0.044 0.000 0.997 303 V HN 0.749 nan 8.190 nan 0.000 0.436 304 K N 3.091 123.429 120.400 -0.102 0.000 2.259 304 K HA 0.439 4.762 4.320 0.004 0.000 0.249 304 K C -0.781 175.682 176.600 -0.228 0.000 0.942 304 K CA -0.732 55.392 56.287 -0.273 0.000 0.816 304 K CB 1.666 33.840 32.500 -0.544 0.000 1.155 304 K HN 0.924 nan 8.250 nan 0.000 0.428 305 N N 3.550 122.113 118.700 -0.228 0.000 2.425 305 N HA 0.098 4.840 4.740 0.004 0.000 0.268 305 N C -0.253 175.179 175.510 -0.131 0.000 0.991 305 N CA -0.276 52.735 53.050 -0.064 0.000 0.931 305 N CB 0.551 39.040 38.487 0.003 0.000 1.130 305 N HN 0.660 nan 8.380 nan 0.000 0.493 306 W N 2.077 123.466 121.300 0.149 0.000 2.905 306 W HA 0.091 4.753 4.660 0.003 0.000 0.251 306 W C 1.887 178.439 176.519 0.055 0.000 1.305 306 W CA -0.163 57.261 57.345 0.131 0.000 1.465 306 W CB 0.442 30.026 29.460 0.207 0.000 1.122 306 W HN 0.644 nan 8.180 nan 0.000 0.659 307 E N -0.310 119.989 120.200 0.165 0.000 2.140 307 E HA -0.103 4.250 4.350 0.004 0.000 0.191 307 E C 2.239 178.842 176.600 0.005 0.000 0.973 307 E CA 1.936 58.333 56.400 -0.006 0.000 0.829 307 E CB -0.084 29.581 29.700 -0.059 0.000 0.781 307 E HN 0.118 nan 8.360 nan 0.000 0.466 308 T N -3.412 111.143 114.554 0.001 0.000 3.001 308 T HA 0.154 4.506 4.350 0.004 0.000 0.251 308 T C 0.247 174.908 174.700 -0.065 0.000 1.040 308 T CA 0.410 62.494 62.100 -0.026 0.000 0.985 308 T CB 0.221 69.076 68.868 -0.021 0.000 1.011 308 T HN -0.014 nan 8.240 nan 0.000 0.509 309 D N 0.126 120.457 120.400 -0.115 0.000 2.978 309 D HA -0.127 4.515 4.640 0.004 0.000 0.205 309 D C -0.030 176.165 176.300 -0.176 0.000 1.093 309 D CA 0.696 54.585 54.000 -0.184 0.000 1.006 309 D CB -1.987 38.734 40.800 -0.131 0.000 1.116 309 D HN 0.478 nan 8.370 nan 0.000 0.419 310 V N 1.098 120.931 119.914 -0.136 0.000 2.557 310 V HA 0.102 4.224 4.120 0.004 0.000 0.301 310 V C 0.954 176.948 176.094 -0.166 0.000 1.026 310 V CA 0.138 62.361 62.300 -0.128 0.000 1.137 310 V CB 1.342 33.104 31.823 -0.101 0.000 0.917 310 V HN -0.025 nan 8.190 nan 0.000 0.484 311 V N 7.139 126.960 119.914 -0.155 0.000 2.459 311 V HA 0.517 4.639 4.120 0.004 0.000 0.295 311 V C -0.013 175.989 176.094 -0.153 0.000 1.029 311 V CA -0.477 61.727 62.300 -0.160 0.000 0.874 311 V CB 1.604 33.345 31.823 -0.137 0.000 0.985 311 V HN 0.631 nan 8.190 nan 0.000 0.438 312 L N 3.239 124.342 121.223 -0.199 0.000 2.303 312 L HA 0.748 5.091 4.340 0.004 0.000 0.266 312 L C -0.084 176.762 176.870 -0.040 0.000 1.011 312 L CA -0.506 54.197 54.840 -0.228 0.000 0.818 312 L CB 2.445 44.085 42.059 -0.699 0.000 1.326 312 L HN 0.522 nan 8.230 nan 0.000 0.435 313 T N -0.199 114.444 114.554 0.148 0.000 2.812 313 T HA 0.234 4.586 4.350 0.004 0.000 0.282 313 T C -1.046 173.910 174.700 0.426 0.000 0.990 313 T CA -0.494 61.752 62.100 0.244 0.000 0.960 313 T CB 1.558 70.508 68.868 0.137 0.000 0.948 313 T HN 0.457 nan 8.240 nan 0.000 0.438 314 D N 2.130 122.783 120.400 0.421 0.000 2.233 314 D HA 0.280 4.923 4.640 0.004 0.000 0.240 314 D C 0.789 177.292 176.300 0.338 0.000 1.074 314 D CA -0.397 53.801 54.000 0.331 0.000 0.838 314 D CB 1.723 42.726 40.800 0.337 0.000 1.124 314 D HN 0.627 nan 8.370 nan 0.000 0.475 315 T N 1.013 115.656 114.554 0.149 0.000 2.959 315 T HA -0.025 4.327 4.350 0.004 0.000 0.254 315 T C 1.806 176.336 174.700 -0.283 0.000 1.003 315 T CA -0.242 61.826 62.100 -0.054 0.000 0.950 315 T CB 0.067 68.936 68.868 0.001 0.000 1.090 315 T HN 0.242 nan 8.240 nan 0.000 0.503 316 L N 3.240 124.371 121.223 -0.153 0.000 2.191 316 L HA -0.079 4.263 4.340 0.004 0.000 0.212 316 L C 2.550 179.209 176.870 -0.352 0.000 1.103 316 L CA 1.779 56.517 54.840 -0.169 0.000 0.769 316 L CB -0.922 41.114 42.059 -0.039 0.000 0.908 316 L HN 0.584 nan 8.230 nan 0.000 0.438 317 H N -1.335 117.406 119.070 -0.548 0.000 2.489 317 H HA -0.163 4.395 4.556 0.004 0.000 0.295 317 H C 1.948 176.955 175.328 -0.536 0.000 1.082 317 H CA 1.498 56.910 56.048 -1.060 0.000 1.295 317 H CB -0.769 28.478 29.762 -0.859 0.000 1.380 317 H HN 0.434 nan 8.280 nan 0.000 0.548 318 L N 0.578 121.264 121.223 -0.895 0.000 2.265 318 L HA -0.110 4.233 4.340 0.004 0.000 0.215 318 L C 1.896 178.590 176.870 -0.293 0.000 1.117 318 L CA 0.990 55.504 54.840 -0.543 0.000 0.782 318 L CB -0.197 41.540 42.059 -0.536 0.000 0.914 318 L HN 0.129 nan 8.230 nan 0.000 0.441 319 K N -0.389 119.858 120.400 -0.256 0.000 2.458 319 K HA 0.132 4.454 4.320 0.004 0.000 0.194 319 K C 0.765 177.320 176.600 -0.076 0.000 1.024 319 K CA 0.034 56.243 56.287 -0.130 0.000 1.108 319 K CB 0.310 32.758 32.500 -0.087 0.000 0.846 319 K HN 0.049 nan 8.250 nan 0.000 0.518 320 S N 0.997 116.629 115.700 -0.113 0.000 2.572 320 S HA 0.112 4.585 4.470 0.004 0.000 0.279 320 S C 1.093 175.693 174.600 0.001 0.000 1.341 320 S CA 0.149 58.338 58.200 -0.017 0.000 1.043 320 S CB 0.655 63.828 63.200 -0.046 0.000 0.887 320 S HN 0.490 nan 8.310 nan 0.000 0.516 321 T N 3.033 117.607 114.554 0.033 0.000 3.409 321 T HA 0.358 4.711 4.350 0.004 0.000 0.188 321 T C 0.884 175.599 174.700 0.026 0.000 0.929 321 T CA -0.449 61.664 62.100 0.022 0.000 1.184 321 T CB -0.853 68.029 68.868 0.024 0.000 1.570 321 T HN 0.458 nan 8.240 nan 0.000 0.367 322 L N 1.780 123.020 121.223 0.028 0.000 2.371 322 L HA 0.300 4.642 4.340 0.004 0.000 0.234 322 L C 0.509 177.399 176.870 0.033 0.000 1.230 322 L CA -0.126 54.728 54.840 0.024 0.000 0.825 322 L CB -0.185 41.883 42.059 0.016 0.000 1.157 322 L HN 0.440 nan 8.230 nan 0.000 0.565 323 E N -1.235 118.983 120.200 0.030 0.000 2.248 323 E HA 0.153 4.506 4.350 0.004 0.000 0.272 323 E C 0.522 177.146 176.600 0.039 0.000 1.008 323 E CA 0.085 56.505 56.400 0.035 0.000 0.856 323 E CB 1.451 31.169 29.700 0.030 0.000 1.120 323 E HN 0.683 nan 8.360 nan 0.000 0.397 324 T N -0.919 113.662 114.554 0.046 0.000 3.043 324 T HA 0.153 4.505 4.350 0.004 0.000 0.263 324 T C 1.461 176.188 174.700 0.044 0.000 1.094 324 T CA 0.478 62.606 62.100 0.047 0.000 1.127 324 T CB 0.030 68.933 68.868 0.058 0.000 0.905 324 T HN 0.771 nan 8.240 nan 0.000 0.490 325 G N 0.353 109.178 108.800 0.042 0.000 2.234 325 G HA2 -0.256 3.707 3.960 0.004 0.000 0.235 325 G HA3 -0.256 3.707 3.960 0.004 0.000 0.235 325 G C 0.329 175.255 174.900 0.043 0.000 0.997 325 G CA -0.146 44.980 45.100 0.043 0.000 0.623 325 G HN 0.760 nan 8.290 nan 0.000 0.514 326 C N 1.656 120.981 119.300 0.042 0.000 2.520 326 C HA 0.847 5.309 4.460 0.004 0.000 0.376 326 C C 1.081 176.092 174.990 0.035 0.000 1.268 326 C CA 0.585 59.626 59.018 0.038 0.000 2.414 326 C CB 0.863 28.624 27.740 0.034 0.000 2.521 326 C HN 1.004 nan 8.230 nan 0.000 0.618 327 T N -1.267 113.309 114.554 0.036 0.000 2.831 327 T HA 0.397 4.749 4.350 0.004 0.000 0.287 327 T C 0.289 174.987 174.700 -0.004 0.000 1.070 327 T CA -0.490 61.629 62.100 0.031 0.000 1.010 327 T CB 1.030 69.940 68.868 0.069 0.000 1.264 327 T HN 0.504 nan 8.240 nan 0.000 0.532 328 E N -0.535 119.629 120.200 -0.059 0.000 2.338 328 E HA 0.031 4.384 4.350 0.004 0.000 0.197 328 E C 1.212 177.651 176.600 -0.268 0.000 1.007 328 E CA 1.183 57.474 56.400 -0.181 0.000 0.849 328 E CB -0.298 29.242 29.700 -0.266 0.000 0.774 328 E HN 0.761 nan 8.360 nan 0.000 0.506 329 H N -1.357 117.716 119.070 0.006 0.000 2.639 329 H HA 0.407 4.965 4.556 0.004 0.000 0.267 329 H C -0.075 175.256 175.328 0.005 0.000 0.958 329 H CA 0.025 56.076 56.048 0.005 0.000 1.221 329 H CB 1.196 30.962 29.762 0.005 0.000 1.446 329 H HN -0.006 nan 8.280 nan 0.000 0.512 330 I N 0.476 121.108 120.570 0.104 0.000 2.610 330 I HA 0.216 4.388 4.170 0.004 0.000 0.289 330 I C -1.382 174.761 176.117 0.042 0.000 1.163 330 I CA -0.911 60.429 61.300 0.067 0.000 1.044 330 I CB 1.337 39.378 38.000 0.068 0.000 1.251 330 I HN 0.110 nan 8.210 nan 0.000 0.424 331 C N 7.972 127.290 119.300 0.030 0.000 2.307 331 C HA 0.529 4.991 4.460 0.004 0.000 0.340 331 C C 0.823 175.833 174.990 0.033 0.000 1.275 331 C CA -0.512 58.521 59.018 0.025 0.000 1.811 331 C CB 0.396 28.141 27.740 0.010 0.000 2.372 331 C HN 0.830 nan 8.230 nan 0.000 0.531 332 M N 5.161 124.786 119.600 0.042 0.000 2.673 332 M HA 0.193 4.675 4.480 0.004 0.000 0.334 332 M C 1.760 178.099 176.300 0.066 0.000 1.211 332 M CA 0.054 55.385 55.300 0.052 0.000 0.962 332 M CB -0.119 32.512 32.600 0.053 0.000 1.343 332 M HN 1.010 nan 8.290 nan 0.000 0.511 333 G N 1.438 110.274 108.800 0.061 0.000 2.485 333 G HA2 -0.222 3.741 3.960 0.004 0.000 0.221 333 G HA3 -0.222 3.741 3.960 0.004 0.000 0.221 333 G C 1.424 176.398 174.900 0.123 0.000 1.115 333 G CA 1.526 46.675 45.100 0.081 0.000 0.751 333 G HN 0.588 nan 8.290 nan 0.000 0.567 334 S N -0.425 115.340 115.700 0.108 0.000 2.557 334 S HA 0.379 4.852 4.470 0.004 0.000 0.223 334 S C 0.568 175.253 174.600 0.141 0.000 0.969 334 S CA -0.630 57.653 58.200 0.138 0.000 0.927 334 S CB 0.127 63.386 63.200 0.099 0.000 0.806 334 S HN 0.022 nan 8.310 nan 0.000 0.489 335 I N 2.870 123.515 120.570 0.126 0.000 2.371 335 I HA 0.239 4.411 4.170 0.004 0.000 0.290 335 I C 1.458 177.671 176.117 0.161 0.000 1.028 335 I CA -0.323 61.047 61.300 0.117 0.000 1.345 335 I CB 0.651 38.701 38.000 0.084 0.000 1.407 335 I HN 0.232 nan 8.210 nan 0.000 0.501 336 M N 6.355 126.057 119.600 0.171 0.000 2.132 336 M HA 0.020 4.502 4.480 0.004 0.000 0.263 336 M C 0.646 177.056 176.300 0.182 0.000 1.065 336 M CA 1.512 56.955 55.300 0.238 0.000 1.122 336 M CB -0.400 32.328 32.600 0.215 0.000 1.365 336 M HN 0.385 nan 8.290 nan 0.000 0.411 337 L N 1.027 122.309 121.223 0.099 0.000 2.401 337 L HA 0.428 4.771 4.340 0.004 0.000 0.263 337 L C -2.274 174.647 176.870 0.086 0.000 1.004 337 L CA -1.599 53.302 54.840 0.102 0.000 0.881 337 L CB 0.300 42.360 42.059 0.001 0.000 1.219 337 L HN 0.004 nan 8.230 nan 0.000 0.441 349 R N 0.922 121.424 120.500 0.003 0.000 2.459 349 R HA 0.608 4.951 4.340 0.004 0.000 0.281 349 R C 0.304 176.618 176.300 0.024 0.000 1.050 349 R CA 0.210 56.318 56.100 0.013 0.000 1.055 349 R CB 1.402 31.709 30.300 0.012 0.000 1.045 349 R HN 0.499 nan 8.270 nan 0.000 0.495 350 T N 1.915 116.485 114.554 0.028 0.000 2.899 350 T HA 0.099 4.452 4.350 0.004 0.000 0.295 350 T C 1.157 175.887 174.700 0.049 0.000 1.033 350 T CA -0.722 61.398 62.100 0.033 0.000 1.084 350 T CB 1.094 69.979 68.868 0.029 0.000 0.979 350 T HN 0.453 nan 8.240 nan 0.000 0.532 351 K N 0.916 121.346 120.400 0.050 0.000 2.127 351 K HA -0.235 4.087 4.320 0.004 0.000 0.208 351 K C 1.918 178.565 176.600 0.078 0.000 1.047 351 K CA 1.965 58.291 56.287 0.065 0.000 0.927 351 K CB -0.213 32.313 32.500 0.043 0.000 0.716 351 K HN 0.738 nan 8.250 nan 0.000 0.450 352 D N 1.243 121.677 120.400 0.058 0.000 2.097 352 D HA -0.190 4.452 4.640 0.004 0.000 0.195 352 D C 2.086 178.428 176.300 0.071 0.000 0.989 352 D CA 1.557 55.592 54.000 0.058 0.000 0.827 352 D CB 0.034 40.857 40.800 0.038 0.000 0.966 352 D HN 0.314 nan 8.370 nan 0.000 0.456 353 Q N -0.420 119.415 119.800 0.059 0.000 2.230 353 Q HA -0.094 4.248 4.340 0.004 0.000 0.202 353 Q C 2.249 178.289 176.000 0.067 0.000 0.963 353 Q CA 0.569 56.404 55.803 0.054 0.000 0.866 353 Q CB -0.379 28.381 28.738 0.038 0.000 0.931 353 Q HN 0.346 nan 8.270 nan 0.000 0.452 354 L N 0.507 121.783 121.223 0.089 0.000 2.023 354 L HA -0.043 4.300 4.340 0.004 0.000 0.205 354 L C 2.233 179.169 176.870 0.109 0.000 1.073 354 L CA 1.505 56.411 54.840 0.110 0.000 0.745 354 L CB -0.819 41.323 42.059 0.139 0.000 0.900 354 L HN 0.140 nan 8.230 nan 0.000 0.435 355 F N 1.369 121.322 119.950 0.005 0.000 2.126 355 F HA -0.125 4.404 4.527 0.004 0.000 0.299 355 F C -0.567 175.226 175.800 -0.012 0.000 1.096 355 F CA 1.638 59.618 58.000 -0.033 0.000 1.255 355 F CB -1.598 37.373 39.000 -0.048 0.000 0.997 355 F HN 0.178 nan 8.300 nan 0.000 0.479 356 P HA -0.199 nan 4.420 nan 0.000 0.215 356 P C 2.230 179.455 177.300 -0.124 0.000 1.153 356 P CA 1.742 64.782 63.100 -0.099 0.000 0.853 356 P CB -0.240 31.467 31.700 0.012 0.000 0.788 357 L N -0.833 120.358 121.223 -0.054 0.000 2.046 357 L HA -0.174 4.168 4.340 0.004 0.000 0.208 357 L C 2.655 179.529 176.870 0.007 0.000 1.077 357 L CA 1.726 56.565 54.840 -0.002 0.000 0.747 357 L CB -1.238 40.841 42.059 0.033 0.000 0.896 357 L HN -0.045 nan 8.230 nan 0.000 0.432 358 A N 0.257 123.025 122.820 -0.086 0.000 1.877 358 A HA -0.268 4.054 4.320 0.004 0.000 0.216 358 A C 2.391 179.865 177.584 -0.183 0.000 1.186 358 A CA 2.093 54.060 52.037 -0.116 0.000 0.620 358 A CB -0.459 18.262 19.000 -0.466 0.000 0.822 358 A HN 0.350 nan 8.150 nan 0.000 0.443 359 K N -0.160 119.947 120.400 -0.489 0.000 2.026 359 K HA -0.186 4.137 4.320 0.004 0.000 0.208 359 K C 1.922 178.458 176.600 -0.106 0.000 1.048 359 K CA 1.645 57.684 56.287 -0.415 0.000 0.929 359 K CB -0.230 31.896 32.500 -0.623 0.000 0.713 359 K HN 0.601 nan 8.250 nan 0.000 0.439 360 E N -0.225 119.945 120.200 -0.049 0.000 2.049 360 E HA -0.237 4.116 4.350 0.004 0.000 0.198 360 E C 1.876 178.533 176.600 0.095 0.000 1.007 360 E CA 1.681 58.104 56.400 0.039 0.000 0.809 360 E CB -0.277 29.456 29.700 0.055 0.000 0.749 360 E HN 0.352 nan 8.360 nan 0.000 0.450 361 F N 1.342 121.302 119.950 0.017 0.000 2.102 361 F HA -0.171 4.359 4.527 0.004 0.000 0.298 361 F C 1.948 177.805 175.800 0.095 0.000 1.105 361 F CA 1.342 59.384 58.000 0.070 0.000 1.239 361 F CB -0.208 38.845 39.000 0.088 0.000 0.991 361 F HN -0.091 nan 8.300 nan 0.000 0.474 362 L N -0.097 121.070 121.223 -0.094 0.000 2.093 362 L HA -0.178 4.165 4.340 0.004 0.000 0.208 362 L C 2.136 179.000 176.870 -0.011 0.000 1.085 362 L CA 1.151 55.953 54.840 -0.063 0.000 0.755 362 L CB -0.847 41.294 42.059 0.138 0.000 0.904 362 L HN 0.071 nan 8.230 nan 0.000 0.435 363 D N -0.017 120.412 120.400 0.049 0.000 2.104 363 D HA -0.209 4.433 4.640 0.004 0.000 0.194 363 D C 2.286 178.615 176.300 0.049 0.000 0.994 363 D CA 1.218 55.299 54.000 0.136 0.000 0.830 363 D CB -0.171 40.800 40.800 0.285 0.000 0.959 363 D HN 0.361 nan 8.370 nan 0.000 0.452 364 Q N -0.792 118.974 119.800 -0.058 0.000 2.061 364 Q HA -0.200 4.142 4.340 0.004 0.000 0.204 364 Q C 2.108 177.901 176.000 -0.344 0.000 0.984 364 Q CA 1.277 57.007 55.803 -0.121 0.000 0.846 364 Q CB -0.292 28.417 28.738 -0.049 0.000 0.902 364 Q HN 0.400 nan 8.270 nan 0.000 0.421 365 Y N -0.152 119.677 120.300 -0.785 0.000 2.145 365 Y HA -0.290 4.262 4.550 0.004 0.000 0.286 365 Y C 1.671 177.080 175.900 -0.817 0.000 1.145 365 Y CA 1.550 58.904 58.100 -1.244 0.000 1.148 365 Y CB -0.413 37.240 38.460 -1.344 0.000 0.981 365 Y HN 0.099 nan 8.280 nan 0.000 0.507 366 Y N -0.213 119.658 120.300 -0.715 0.000 2.242 366 Y HA -0.195 4.358 4.550 0.004 0.000 0.291 366 Y C 2.797 178.446 175.900 -0.418 0.000 1.137 366 Y CA 1.692 59.369 58.100 -0.705 0.000 1.181 366 Y CB -0.550 37.326 38.460 -0.973 0.000 0.989 366 Y HN 0.089 nan 8.280 nan 0.000 0.527 367 S N -0.440 115.204 115.700 -0.093 0.000 2.359 367 S HA -0.261 4.211 4.470 0.004 0.000 0.224 367 S C 2.312 176.815 174.600 -0.161 0.000 1.035 367 S CA 1.577 59.748 58.200 -0.049 0.000 1.018 367 S CB -0.737 62.425 63.200 -0.063 0.000 0.876 367 S HN 0.661 nan 8.310 nan 0.000 0.448 368 S N 2.661 118.200 115.700 -0.268 0.000 2.370 368 S HA -0.119 4.354 4.470 0.004 0.000 0.226 368 S C 1.786 176.236 174.600 -0.249 0.000 1.033 368 S CA 1.367 59.443 58.200 -0.207 0.000 1.011 368 S CB -0.912 62.183 63.200 -0.175 0.000 0.852 368 S HN 0.727 nan 8.310 nan 0.000 0.457 369 I N -1.877 118.418 120.570 -0.460 0.000 3.735 369 I HA 0.325 4.498 4.170 0.004 0.000 0.310 369 I C 0.127 176.121 176.117 -0.206 0.000 1.270 369 I CA -0.218 60.861 61.300 -0.368 0.000 1.207 369 I CB -0.661 36.999 38.000 -0.567 0.000 1.013 369 I HN 0.075 nan 8.210 nan 0.000 0.452 370 K N 1.576 121.887 120.400 -0.148 0.000 3.096 370 K HA -0.148 4.175 4.320 0.004 0.000 0.266 370 K C -0.130 176.460 176.600 -0.017 0.000 1.043 370 K CA 0.348 56.600 56.287 -0.058 0.000 0.758 370 K CB -1.174 31.300 32.500 -0.043 0.000 1.260 370 K HN 0.482 nan 8.250 nan 0.000 0.481 371 R N 0.201 120.697 120.500 -0.007 0.000 2.662 371 R HA 0.160 4.502 4.340 0.004 0.000 0.396 371 R C -0.169 176.215 176.300 0.139 0.000 1.096 371 R CA -0.401 55.749 56.100 0.083 0.000 1.081 371 R CB -0.115 30.265 30.300 0.133 0.000 1.382 371 R HN 0.192 nan 8.270 nan 0.000 0.580 372 F N 1.225 121.170 119.950 -0.007 0.000 2.578 372 F HA 0.242 4.771 4.527 0.004 0.000 0.381 372 F C 1.441 177.329 175.800 0.148 0.000 1.069 372 F CA 1.721 59.746 58.000 0.041 0.000 1.231 372 F CB 0.690 39.687 39.000 -0.005 0.000 1.086 372 F HN 0.559 nan 8.300 nan 0.000 0.564 373 G N 3.107 111.856 108.800 -0.084 0.000 2.179 373 G HA2 -0.303 3.659 3.960 0.004 0.000 0.260 373 G HA3 -0.303 3.659 3.960 0.004 0.000 0.260 373 G C 0.303 175.154 174.900 -0.082 0.000 0.977 373 G CA 0.279 45.281 45.100 -0.162 0.000 0.641 373 G HN 1.138 nan 8.290 nan 0.000 0.533 374 S N -0.430 115.258 115.700 -0.020 0.000 2.587 374 S HA 0.408 4.880 4.470 0.004 0.000 0.260 374 S C 1.419 175.970 174.600 -0.083 0.000 1.353 374 S CA 0.664 58.852 58.200 -0.022 0.000 0.995 374 S CB 1.581 64.799 63.200 0.029 0.000 0.912 374 S HN 0.510 nan 8.310 nan 0.000 0.568 375 K N 0.813 121.179 120.400 -0.056 0.000 2.032 375 K HA -0.171 4.152 4.320 0.004 0.000 0.209 375 K C 2.312 178.864 176.600 -0.079 0.000 1.048 375 K CA 1.412 57.658 56.287 -0.069 0.000 0.927 375 K CB -0.939 31.538 32.500 -0.038 0.000 0.712 375 K HN 0.769 nan 8.250 nan 0.000 0.441 376 A N 0.656 123.455 122.820 -0.035 0.000 1.908 376 A HA -0.256 4.066 4.320 0.004 0.000 0.218 376 A C 2.051 179.523 177.584 -0.186 0.000 1.181 376 A CA 1.915 53.949 52.037 -0.005 0.000 0.627 376 A CB -1.015 18.069 19.000 0.140 0.000 0.818 376 A HN 0.645 nan 8.150 nan 0.000 0.445 377 H N -1.398 117.311 119.070 -0.601 0.000 2.290 377 H HA -0.146 4.412 4.556 0.004 0.000 0.298 377 H C 2.057 177.020 175.328 -0.608 0.000 1.087 377 H CA 1.627 56.988 56.048 -1.144 0.000 1.291 377 H CB -0.062 29.120 29.762 -0.967 0.000 1.369 377 H HN 0.336 nan 8.280 nan 0.000 0.492 378 M N 0.830 120.175 119.600 -0.425 0.000 2.159 378 M HA -0.143 4.339 4.480 0.004 0.000 0.263 378 M C 1.661 177.837 176.300 -0.207 0.000 1.063 378 M CA 1.124 56.207 55.300 -0.362 0.000 1.110 378 M CB -0.786 31.651 32.600 -0.273 0.000 1.374 378 M HN 0.333 nan 8.290 nan 0.000 0.411 379 D N -0.336 119.975 120.400 -0.148 0.000 2.144 379 D HA -0.136 4.507 4.640 0.004 0.000 0.200 379 D C 2.131 178.402 176.300 -0.048 0.000 0.978 379 D CA 0.986 54.940 54.000 -0.077 0.000 0.833 379 D CB -0.239 40.536 40.800 -0.043 0.000 0.961 379 D HN 0.126 nan 8.370 nan 0.000 0.470 380 R N 0.851 121.317 120.500 -0.056 0.000 2.073 380 R HA -0.006 4.336 4.340 0.004 0.000 0.234 380 R C 2.331 178.643 176.300 0.020 0.000 1.134 380 R CA 0.904 57.016 56.100 0.020 0.000 0.952 380 R CB -0.895 29.457 30.300 0.087 0.000 0.850 380 R HN 0.183 nan 8.270 nan 0.000 0.433 381 L N 0.213 121.417 121.223 -0.032 0.000 2.012 381 L HA -0.198 4.145 4.340 0.004 0.000 0.210 381 L C 2.565 179.490 176.870 0.090 0.000 1.073 381 L CA 2.104 56.968 54.840 0.040 0.000 0.748 381 L CB -0.587 41.449 42.059 -0.038 0.000 0.891 381 L HN 0.422 nan 8.230 nan 0.000 0.431 382 E N 0.156 120.351 120.200 -0.009 0.000 2.077 382 E HA -0.288 4.065 4.350 0.004 0.000 0.193 382 E C 2.095 178.682 176.600 -0.023 0.000 0.989 382 E CA 1.365 57.741 56.400 -0.040 0.000 0.800 382 E CB 0.047 29.709 29.700 -0.064 0.000 0.746 382 E HN 0.443 nan 8.360 nan 0.000 0.452 383 E N -0.077 120.125 120.200 0.003 0.000 2.077 383 E HA -0.175 4.177 4.350 0.004 0.000 0.193 383 E C 2.056 178.680 176.600 0.039 0.000 0.989 383 E CA 1.350 57.763 56.400 0.022 0.000 0.800 383 E CB 0.161 29.886 29.700 0.041 0.000 0.746 383 E HN 0.157 nan 8.360 nan 0.000 0.452 384 V N 1.844 121.787 119.914 0.047 0.000 2.379 384 V HA -0.247 3.875 4.120 0.004 0.000 0.245 384 V C 2.413 178.531 176.094 0.041 0.000 1.044 384 V CA 1.944 64.247 62.300 0.005 0.000 1.036 384 V CB -0.857 30.875 31.823 -0.151 0.000 0.664 384 V HN 0.444 nan 8.190 nan 0.000 0.453 385 N N 0.490 119.235 118.700 0.074 0.000 2.069 385 N HA -0.251 4.491 4.740 0.004 0.000 0.191 385 N C 1.902 177.325 175.510 -0.144 0.000 1.031 385 N CA 1.704 54.637 53.050 -0.195 0.000 0.852 385 N CB -0.022 38.141 38.487 -0.540 0.000 1.018 385 N HN 0.501 nan 8.380 nan 0.000 0.423 386 K N 0.642 120.989 120.400 -0.089 0.000 2.097 386 K HA -0.135 4.187 4.320 0.004 0.000 0.206 386 K C 2.026 178.619 176.600 -0.012 0.000 1.049 386 K CA 1.055 57.308 56.287 -0.057 0.000 0.933 386 K CB -0.126 32.349 32.500 -0.041 0.000 0.717 386 K HN 0.317 nan 8.250 nan 0.000 0.442 387 E N 1.078 121.293 120.200 0.024 0.000 2.077 387 E HA -0.170 4.182 4.350 0.004 0.000 0.193 387 E C 1.970 178.617 176.600 0.078 0.000 0.989 387 E CA 0.961 57.400 56.400 0.066 0.000 0.800 387 E CB 0.018 29.789 29.700 0.119 0.000 0.746 387 E HN 0.240 nan 8.360 nan 0.000 0.452 388 I N 1.086 121.705 120.570 0.083 0.000 2.226 388 I HA -0.259 3.914 4.170 0.004 0.000 0.245 388 I C 2.693 178.833 176.117 0.039 0.000 1.100 388 I CA 1.174 62.529 61.300 0.093 0.000 1.374 388 I CB -0.369 37.703 38.000 0.120 0.000 1.057 388 I HN 0.237 nan 8.210 nan 0.000 0.413 389 E N 1.025 121.221 120.200 -0.007 0.000 2.077 389 E HA -0.257 4.095 4.350 0.004 0.000 0.193 389 E C 2.191 178.788 176.600 -0.005 0.000 0.989 389 E CA 2.030 58.416 56.400 -0.024 0.000 0.800 389 E CB 0.061 29.726 29.700 -0.058 0.000 0.746 389 E HN 0.527 nan 8.360 nan 0.000 0.452 390 S N -1.051 114.651 115.700 0.004 0.000 2.486 390 S HA -0.029 4.443 4.470 0.004 0.000 0.220 390 S C 1.896 176.506 174.600 0.017 0.000 1.011 390 S CA 0.968 59.172 58.200 0.007 0.000 0.921 390 S CB 0.278 63.481 63.200 0.005 0.000 0.785 390 S HN 0.322 nan 8.310 nan 0.000 0.517 391 T N -3.307 111.265 114.554 0.030 0.000 2.975 391 T HA 0.372 4.725 4.350 0.004 0.000 0.257 391 T C 0.784 175.507 174.700 0.037 0.000 1.003 391 T CA 0.659 62.779 62.100 0.033 0.000 0.932 391 T CB -0.116 68.776 68.868 0.040 0.000 1.087 391 T HN 0.296 nan 8.240 nan 0.000 0.512 392 S N -0.383 115.345 115.700 0.047 0.000 2.857 392 S HA -0.145 4.328 4.470 0.004 0.000 0.268 392 S C 0.288 174.933 174.600 0.076 0.000 1.297 392 S CA 1.484 59.715 58.200 0.052 0.000 1.280 392 S CB -1.849 61.371 63.200 0.033 0.000 1.562 392 S HN 0.993 nan 8.310 nan 0.000 0.661 393 T N -0.963 113.651 114.554 0.100 0.000 2.618 393 T HA 0.723 5.076 4.350 0.004 0.000 0.293 393 T C -1.994 172.857 174.700 0.252 0.000 1.093 393 T CA 0.012 62.191 62.100 0.131 0.000 1.061 393 T CB 1.496 70.373 68.868 0.015 0.000 1.498 393 T HN 0.653 nan 8.240 nan 0.000 0.494 394 Y N -0.578 119.729 120.300 0.012 0.000 2.656 394 Y HA 0.768 5.320 4.550 0.004 0.000 0.334 394 Y C -1.418 174.495 175.900 0.022 0.000 1.179 394 Y CA -1.289 56.830 58.100 0.030 0.000 1.050 394 Y CB 0.961 39.459 38.460 0.063 0.000 1.308 394 Y HN 0.314 nan 8.280 nan 0.000 0.456 395 Q N 2.685 122.512 119.800 0.046 0.000 2.271 395 Q HA 0.457 4.800 4.340 0.004 0.000 0.258 395 Q C -0.732 175.298 176.000 0.051 0.000 0.936 395 Q CA -0.690 55.097 55.803 -0.028 0.000 0.909 395 Q CB 2.509 31.265 28.738 0.030 0.000 1.253 395 Q HN 0.788 nan 8.270 nan 0.000 0.440 396 L N 2.334 123.544 121.223 -0.022 0.000 2.397 396 L HA 0.197 4.540 4.340 0.004 0.000 0.271 396 L C 0.822 177.719 176.870 0.045 0.000 1.148 396 L CA -0.419 54.452 54.840 0.053 0.000 0.825 396 L CB 0.339 42.400 42.059 0.003 0.000 1.117 396 L HN 0.223 nan 8.230 nan 0.000 0.456 397 K N 1.557 121.985 120.400 0.047 0.000 2.219 397 K HA 0.051 4.374 4.320 0.004 0.000 0.258 397 K C 0.484 177.067 176.600 -0.029 0.000 1.008 397 K CA -0.364 55.930 56.287 0.011 0.000 0.928 397 K CB 0.643 33.147 32.500 0.007 0.000 0.983 397 K HN 0.438 nan 8.250 nan 0.000 0.484 398 D N 0.584 120.969 120.400 -0.024 0.000 2.144 398 D HA -0.142 4.500 4.640 0.004 0.000 0.199 398 D C 1.615 177.888 176.300 -0.044 0.000 0.984 398 D CA 1.845 55.822 54.000 -0.038 0.000 0.834 398 D CB -0.274 40.511 40.800 -0.024 0.000 0.955 398 D HN 0.705 nan 8.370 nan 0.000 0.465 399 T N -0.864 113.662 114.554 -0.046 0.000 2.788 399 T HA -0.119 4.233 4.350 0.004 0.000 0.268 399 T C 1.808 176.438 174.700 -0.116 0.000 1.044 399 T CA 1.018 63.099 62.100 -0.032 0.000 1.139 399 T CB -0.349 68.524 68.868 0.008 0.000 0.867 399 T HN 0.216 nan 8.240 nan 0.000 0.454 400 E N 0.851 120.877 120.200 -0.289 0.000 2.072 400 E HA 0.009 4.362 4.350 0.004 0.000 0.191 400 E C 2.089 178.733 176.600 0.073 0.000 0.985 400 E CA 0.838 57.055 56.400 -0.305 0.000 0.801 400 E CB -0.287 29.297 29.700 -0.194 0.000 0.750 400 E HN 0.308 nan 8.360 nan 0.000 0.452 401 L N 1.034 122.243 121.223 -0.024 0.000 2.046 401 L HA -0.152 4.191 4.340 0.004 0.000 0.208 401 L C 2.011 178.848 176.870 -0.056 0.000 1.077 401 L CA 1.467 56.248 54.840 -0.098 0.000 0.747 401 L CB -0.139 41.818 42.059 -0.171 0.000 0.896 401 L HN 0.101 nan 8.230 nan 0.000 0.432 402 I N -1.774 118.796 120.570 -0.000 0.000 2.142 402 I HA -0.339 3.833 4.170 0.004 0.000 0.240 402 I C 2.376 178.585 176.117 0.152 0.000 1.078 402 I CA 1.768 63.089 61.300 0.034 0.000 1.343 402 I CB -0.561 37.459 38.000 0.032 0.000 1.046 402 I HN 0.330 nan 8.210 nan 0.000 0.405 403 Y N 1.785 122.164 120.300 0.132 0.000 2.114 403 Y HA -0.285 4.268 4.550 0.004 0.000 0.282 403 Y C 2.397 178.497 175.900 0.332 0.000 1.165 403 Y CA 1.858 60.127 58.100 0.282 0.000 1.148 403 Y CB -0.899 37.727 38.460 0.277 0.000 0.972 403 Y HN 0.118 nan 8.280 nan 0.000 0.504 404 G N -0.273 108.732 108.800 0.342 0.000 2.446 404 G HA2 -0.297 3.665 3.960 0.004 0.000 0.217 404 G HA3 -0.297 3.665 3.960 0.004 0.000 0.217 404 G C 1.810 176.684 174.900 -0.043 0.000 1.168 404 G CA 1.235 46.434 45.100 0.166 0.000 0.771 404 G HN 0.653 nan 8.290 nan 0.000 0.551 405 A N 0.738 123.518 122.820 -0.066 0.000 1.902 405 A HA 0.003 4.326 4.320 0.004 0.000 0.217 405 A C 2.309 179.910 177.584 0.028 0.000 1.181 405 A CA 1.993 53.972 52.037 -0.096 0.000 0.623 405 A CB -0.376 18.574 19.000 -0.084 0.000 0.818 405 A HN 0.382 nan 8.150 nan 0.000 0.443 406 K N -1.269 119.197 120.400 0.110 0.000 2.063 406 K HA -0.199 4.123 4.320 0.004 0.000 0.208 406 K C 1.956 178.593 176.600 0.061 0.000 1.048 406 K CA 1.880 58.305 56.287 0.229 0.000 0.928 406 K CB -0.347 32.320 32.500 0.278 0.000 0.713 406 K HN 0.659 nan 8.250 nan 0.000 0.442 407 H N -0.026 118.954 119.070 -0.149 0.000 2.389 407 H HA 0.001 4.559 4.556 0.004 0.000 0.299 407 H C 1.957 177.140 175.328 -0.243 0.000 1.081 407 H CA 1.315 57.171 56.048 -0.319 0.000 1.345 407 H CB -0.178 29.301 29.762 -0.471 0.000 1.393 407 H HN 0.266 nan 8.280 nan 0.000 0.520 408 A N 0.517 123.225 122.820 -0.186 0.000 1.908 408 A HA -0.227 4.095 4.320 0.004 0.000 0.218 408 A C 2.071 179.603 177.584 -0.087 0.000 1.181 408 A CA 1.650 53.450 52.037 -0.396 0.000 0.627 408 A CB -0.983 17.370 19.000 -1.078 0.000 0.818 408 A HN 0.613 nan 8.150 nan 0.000 0.445 409 W N 0.720 121.970 121.300 -0.082 0.000 2.378 409 W HA -0.093 4.569 4.660 0.004 0.000 0.313 409 W C 2.374 178.838 176.519 -0.092 0.000 1.197 409 W CA 1.428 58.793 57.345 0.034 0.000 1.304 409 W CB -0.776 28.716 29.460 0.053 0.000 1.148 409 W HN 0.365 nan 8.180 nan 0.000 0.494 410 R N 0.347 120.741 120.500 -0.176 0.000 2.117 410 R HA -0.203 4.139 4.340 0.004 0.000 0.243 410 R C 1.437 177.542 176.300 -0.325 0.000 1.143 410 R CA 1.887 57.636 56.100 -0.585 0.000 0.968 410 R CB -0.550 28.950 30.300 -1.333 0.000 0.863 410 R HN 0.108 nan 8.270 nan 0.000 0.444 411 N N 0.111 118.687 118.700 -0.205 0.000 2.398 411 N HA 0.026 4.768 4.740 0.004 0.000 0.188 411 N C -0.489 174.975 175.510 -0.076 0.000 1.122 411 N CA 0.572 53.540 53.050 -0.138 0.000 0.866 411 N CB 0.654 39.072 38.487 -0.115 0.000 0.970 411 N HN 0.158 nan 8.380 nan 0.000 0.462 412 A N 1.029 123.854 122.820 0.008 0.000 2.544 412 A HA 0.192 4.514 4.320 0.004 0.000 0.301 412 A C 1.428 179.003 177.584 -0.016 0.000 1.368 412 A CA -0.288 51.769 52.037 0.033 0.000 1.045 412 A CB -0.180 18.914 19.000 0.157 0.000 1.129 412 A HN 0.264 nan 8.150 nan 0.000 0.540 413 S N 2.752 118.400 115.700 -0.087 0.000 2.442 413 S HA -0.171 4.301 4.470 0.004 0.000 0.236 413 S C 1.470 176.017 174.600 -0.089 0.000 1.007 413 S CA 1.096 59.241 58.200 -0.091 0.000 0.965 413 S CB -0.243 62.871 63.200 -0.143 0.000 0.773 413 S HN 0.758 nan 8.310 nan 0.000 0.504 414 R N -0.248 120.161 120.500 -0.151 0.000 2.313 414 R HA 0.237 4.580 4.340 0.004 0.000 0.199 414 R C 0.216 176.524 176.300 0.014 0.000 0.958 414 R CA 0.131 56.157 56.100 -0.123 0.000 1.047 414 R CB -0.294 29.707 30.300 -0.498 0.000 0.955 414 R HN 0.438 nan 8.270 nan 0.000 0.481 415 C N 0.415 119.713 119.300 -0.003 0.000 2.255 415 C HA 0.248 4.710 4.460 0.004 0.000 0.326 415 C C 1.857 176.817 174.990 -0.050 0.000 1.258 415 C CA -0.748 58.301 59.018 0.051 0.000 1.676 415 C CB 0.579 28.431 27.740 0.187 0.000 2.314 415 C HN 0.274 nan 8.230 nan 0.000 0.509 416 V N 5.980 125.822 119.914 -0.121 0.000 3.041 416 V HA 0.148 4.270 4.120 0.004 0.000 0.260 416 V C 1.936 178.063 176.094 0.055 0.000 1.105 416 V CA 2.330 64.471 62.300 -0.264 0.000 1.125 416 V CB -0.202 31.491 31.823 -0.217 0.000 0.730 416 V HN 1.081 nan 8.190 nan 0.000 0.479 417 G N -0.712 108.152 108.800 0.107 0.000 3.124 417 G HA2 -0.041 3.921 3.960 0.004 0.000 0.212 417 G HA3 -0.041 3.921 3.960 0.004 0.000 0.212 417 G C 1.381 176.322 174.900 0.069 0.000 1.181 417 G CA -0.221 44.957 45.100 0.131 0.000 0.803 417 G HN 0.456 nan 8.290 nan 0.000 0.529 418 R N -0.267 120.216 120.500 -0.028 0.000 2.280 418 R HA 0.156 4.498 4.340 0.004 0.000 0.207 418 R C 2.084 177.887 176.300 -0.829 0.000 1.043 418 R CA 0.056 55.864 56.100 -0.487 0.000 1.006 418 R CB -0.195 29.929 30.300 -0.293 0.000 0.885 418 R HN 0.433 nan 8.270 nan 0.000 0.467 419 I N 1.087 121.270 120.570 -0.647 0.000 2.399 419 I HA -0.296 3.877 4.170 0.004 0.000 0.254 419 I C 1.354 177.286 176.117 -0.308 0.000 1.146 419 I CA 1.403 62.444 61.300 -0.433 0.000 1.412 419 I CB 0.153 38.109 38.000 -0.074 0.000 1.076 419 I HN 0.212 nan 8.210 nan 0.000 0.432 420 Q N 0.460 120.031 119.800 -0.382 0.000 2.403 420 Q HA -0.110 4.232 4.340 0.004 0.000 0.203 420 Q C 1.625 177.145 176.000 -0.800 0.000 0.932 420 Q CA 0.517 56.100 55.803 -0.366 0.000 0.945 420 Q CB -0.186 28.512 28.738 -0.066 0.000 1.045 420 Q HN 0.795 nan 8.270 nan 0.000 0.511 421 W N 0.942 121.530 121.300 -1.185 0.000 2.342 421 W HA -0.182 4.480 4.660 0.004 0.000 0.297 421 W C 1.402 177.603 176.519 -0.530 0.000 1.213 421 W CA 1.481 57.991 57.345 -1.392 0.000 1.251 421 W CB -1.267 27.558 29.460 -1.059 0.000 1.136 421 W HN 0.165 nan 8.180 nan 0.000 0.526 422 S N 0.965 115.765 115.700 -1.501 0.000 2.515 422 S HA -0.036 4.436 4.470 0.004 0.000 0.231 422 S C 0.674 174.977 174.600 -0.494 0.000 0.987 422 S CA 0.510 57.949 58.200 -1.269 0.000 0.936 422 S CB -0.471 61.828 63.200 -1.501 0.000 0.766 422 S HN 0.249 nan 8.310 nan 0.000 0.528 423 K N 1.312 121.533 120.400 -0.299 0.000 2.432 423 K HA 0.513 4.835 4.320 0.004 0.000 0.226 423 K C -1.335 175.343 176.600 0.130 0.000 1.057 423 K CA -0.308 55.940 56.287 -0.065 0.000 1.034 423 K CB 1.066 33.555 32.500 -0.018 0.000 1.561 423 K HN 0.222 nan 8.250 nan 0.000 0.492 424 L N 1.535 122.827 121.223 0.115 0.000 2.409 424 L HA 0.374 4.716 4.340 0.004 0.000 0.272 424 L C -1.242 175.617 176.870 -0.018 0.000 0.980 424 L CA -0.597 54.344 54.840 0.169 0.000 0.826 424 L CB 1.874 44.102 42.059 0.283 0.000 1.268 424 L HN 0.275 nan 8.230 nan 0.000 0.407 425 Q N 3.305 123.038 119.800 -0.110 0.000 2.294 425 Q HA 0.517 4.859 4.340 0.004 0.000 0.257 425 Q C -1.541 174.107 176.000 -0.586 0.000 0.955 425 Q CA -0.123 55.443 55.803 -0.395 0.000 0.936 425 Q CB 1.219 29.636 28.738 -0.535 0.000 1.188 425 Q HN 0.539 nan 8.270 nan 0.000 0.420 426 V N 6.049 125.636 119.914 -0.545 0.000 2.370 426 V HA 0.413 4.535 4.120 0.004 0.000 0.279 426 V C -0.686 175.066 176.094 -0.571 0.000 1.029 426 V CA -0.540 61.497 62.300 -0.439 0.000 0.870 426 V CB 0.433 32.118 31.823 -0.230 0.000 0.984 426 V HN 0.628 nan 8.190 nan 0.000 0.451 427 F N 2.783 122.606 119.950 -0.212 0.000 2.385 427 F HA 0.393 4.922 4.527 0.004 0.000 0.360 427 F C 0.393 176.032 175.800 -0.268 0.000 1.122 427 F CA -1.147 56.728 58.000 -0.209 0.000 1.090 427 F CB 1.152 40.041 39.000 -0.185 0.000 1.150 427 F HN 0.435 nan 8.300 nan 0.000 0.472 428 D N 3.117 123.491 120.400 -0.043 0.000 2.380 428 D HA 0.393 5.035 4.640 0.004 0.000 0.230 428 D C 0.101 176.223 176.300 -0.296 0.000 1.154 428 D CA -0.036 53.858 54.000 -0.176 0.000 0.859 428 D CB 1.308 42.047 40.800 -0.103 0.000 1.045 428 D HN 0.605 nan 8.370 nan 0.000 0.495 429 A N 4.607 127.068 122.820 -0.598 0.000 2.610 429 A HA 0.162 4.485 4.320 0.004 0.000 0.286 429 A C 1.595 178.879 177.584 -0.500 0.000 1.306 429 A CA -0.382 51.043 52.037 -1.021 0.000 0.942 429 A CB -0.038 17.854 19.000 -1.847 0.000 1.112 429 A HN 0.566 nan 8.150 nan 0.000 0.527 430 R N 0.493 120.829 120.500 -0.274 0.000 2.280 430 R HA -0.086 4.256 4.340 0.004 0.000 0.207 430 R C 0.724 176.974 176.300 -0.083 0.000 1.043 430 R CA 1.211 57.220 56.100 -0.152 0.000 1.006 430 R CB 0.008 30.266 30.300 -0.070 0.000 0.885 430 R HN 0.672 nan 8.270 nan 0.000 0.467 431 D N -0.701 119.684 120.400 -0.025 0.000 2.340 431 D HA -0.065 4.577 4.640 0.004 0.000 0.220 431 D C 0.323 176.703 176.300 0.134 0.000 1.039 431 D CA -0.198 53.841 54.000 0.065 0.000 0.866 431 D CB -0.440 40.422 40.800 0.104 0.000 0.913 431 D HN -0.004 nan 8.370 nan 0.000 0.523 432 C N 1.330 120.706 119.300 0.127 0.000 2.637 432 C HA 0.448 4.911 4.460 0.004 0.000 0.418 432 C C 1.849 177.028 174.990 0.315 0.000 1.319 432 C CA 0.714 59.902 59.018 0.284 0.000 1.949 432 C CB -0.060 27.901 27.740 0.369 0.000 2.639 432 C HN 0.567 nan 8.230 nan 0.000 0.594 433 T N 0.516 115.295 114.554 0.374 0.000 2.969 433 T HA 0.258 4.611 4.350 0.004 0.000 0.258 433 T C 0.381 175.277 174.700 0.326 0.000 0.962 433 T CA 0.620 62.961 62.100 0.402 0.000 0.903 433 T CB -0.107 68.909 68.868 0.246 0.000 1.177 433 T HN 0.879 nan 8.240 nan 0.000 0.511 434 T N -1.830 112.897 114.554 0.288 0.000 2.887 434 T HA 0.812 5.164 4.350 0.004 0.000 0.292 434 T C 1.341 176.139 174.700 0.162 0.000 1.087 434 T CA -0.220 61.991 62.100 0.185 0.000 1.009 434 T CB 1.486 70.471 68.868 0.196 0.000 1.203 434 T HN 0.073 nan 8.240 nan 0.000 0.518 435 A N -0.126 122.765 122.820 0.118 0.000 1.968 435 A HA 0.041 4.364 4.320 0.004 0.000 0.217 435 A C 1.967 179.503 177.584 -0.081 0.000 1.169 435 A CA 1.516 53.590 52.037 0.062 0.000 0.638 435 A CB -1.413 17.690 19.000 0.172 0.000 0.812 435 A HN 1.005 nan 8.150 nan 0.000 0.446 436 H N -0.545 118.576 119.070 0.085 0.000 2.352 436 H HA -0.053 4.505 4.556 0.004 0.000 0.299 436 H C 2.363 177.692 175.328 0.002 0.000 1.097 436 H CA 1.736 57.772 56.048 -0.020 0.000 1.311 436 H CB -0.238 29.616 29.762 0.154 0.000 1.377 436 H HN 0.486 nan 8.280 nan 0.000 0.504 437 G N -0.078 108.847 108.800 0.208 0.000 2.422 437 G HA2 -0.260 3.703 3.960 0.004 0.000 0.218 437 G HA3 -0.260 3.703 3.960 0.004 0.000 0.218 437 G C 1.604 176.683 174.900 0.298 0.000 1.146 437 G CA 0.985 46.223 45.100 0.230 0.000 0.769 437 G HN 0.293 nan 8.290 nan 0.000 0.547 438 M N -0.532 119.186 119.600 0.196 0.000 2.086 438 M HA 0.047 4.530 4.480 0.004 0.000 0.261 438 M C 2.303 178.684 176.300 0.135 0.000 1.067 438 M CA 1.263 56.641 55.300 0.130 0.000 1.116 438 M CB -0.438 32.001 32.600 -0.269 0.000 1.348 438 M HN 0.299 nan 8.290 nan 0.000 0.407 439 F N 1.329 121.095 119.950 -0.306 0.000 2.095 439 F HA -0.329 4.200 4.527 0.004 0.000 0.298 439 F C 2.156 177.866 175.800 -0.150 0.000 1.104 439 F CA 2.066 59.824 58.000 -0.404 0.000 1.232 439 F CB -0.231 38.151 39.000 -1.030 0.000 0.987 439 F HN 0.183 nan 8.300 nan 0.000 0.475 440 N N -0.541 118.007 118.700 -0.253 0.000 2.084 440 N HA -0.258 4.484 4.740 0.004 0.000 0.190 440 N C 1.798 177.160 175.510 -0.246 0.000 1.030 440 N CA 2.007 54.858 53.050 -0.332 0.000 0.849 440 N CB -0.726 37.641 38.487 -0.200 0.000 1.012 440 N HN 0.473 nan 8.380 nan 0.000 0.423 441 Y N 0.240 120.503 120.300 -0.062 0.000 2.207 441 Y HA -0.093 4.460 4.550 0.004 0.000 0.287 441 Y C 2.097 177.962 175.900 -0.058 0.000 1.156 441 Y CA 1.126 59.201 58.100 -0.043 0.000 1.182 441 Y CB -0.073 38.451 38.460 0.107 0.000 0.979 441 Y HN 0.141 nan 8.280 nan 0.000 0.521 442 I N -1.711 118.952 120.570 0.156 0.000 2.353 442 I HA -0.313 3.860 4.170 0.004 0.000 0.248 442 I C 2.248 178.327 176.117 -0.062 0.000 1.119 442 I CA 0.615 61.957 61.300 0.069 0.000 1.417 442 I CB -0.399 37.651 38.000 0.085 0.000 1.078 442 I HN 0.302 nan 8.210 nan 0.000 0.421 443 C N 0.906 120.064 119.300 -0.237 0.000 2.413 443 C HA -0.153 4.310 4.460 0.004 0.000 0.276 443 C C 2.608 177.514 174.990 -0.141 0.000 1.236 443 C CA 0.942 59.806 59.018 -0.256 0.000 1.735 443 C CB -1.408 26.057 27.740 -0.458 0.000 2.031 443 C HN 0.554 nan 8.230 nan 0.000 0.474 444 N N -0.119 118.479 118.700 -0.171 0.000 2.166 444 N HA -0.143 4.600 4.740 0.004 0.000 0.186 444 N C 1.420 176.846 175.510 -0.140 0.000 1.019 444 N CA 1.468 54.406 53.050 -0.186 0.000 0.856 444 N CB -0.849 37.450 38.487 -0.312 0.000 0.993 444 N HN 0.776 nan 8.380 nan 0.000 0.426 445 H N 0.285 119.229 119.070 -0.209 0.000 2.293 445 H HA -0.008 4.550 4.556 0.004 0.000 0.300 445 H C 1.804 177.183 175.328 0.085 0.000 1.082 445 H CA 1.544 57.553 56.048 -0.065 0.000 1.308 445 H CB 0.079 29.849 29.762 0.014 0.000 1.375 445 H HN -0.097 nan 8.280 nan 0.000 0.495 446 V N 1.028 121.105 119.914 0.271 0.000 2.332 446 V HA -0.269 3.853 4.120 0.004 0.000 0.248 446 V C 2.497 178.680 176.094 0.148 0.000 1.055 446 V CA 2.290 64.703 62.300 0.188 0.000 1.038 446 V CB -0.545 31.311 31.823 0.055 0.000 0.651 446 V HN 0.421 nan 8.190 nan 0.000 0.450 447 K N -0.975 119.482 120.400 0.094 0.000 2.025 447 K HA -0.221 4.101 4.320 0.004 0.000 0.207 447 K C 2.265 178.924 176.600 0.097 0.000 1.049 447 K CA 1.812 58.138 56.287 0.066 0.000 0.933 447 K CB -0.336 32.178 32.500 0.023 0.000 0.714 447 K HN 0.532 nan 8.250 nan 0.000 0.438 448 Y N 0.613 120.933 120.300 0.033 0.000 2.145 448 Y HA -0.197 4.355 4.550 0.004 0.000 0.286 448 Y C 1.939 177.907 175.900 0.115 0.000 1.145 448 Y CA 1.826 59.975 58.100 0.081 0.000 1.148 448 Y CB -0.333 38.211 38.460 0.140 0.000 0.981 448 Y HN 0.143 nan 8.280 nan 0.000 0.507 449 A N -0.892 122.086 122.820 0.264 0.000 1.929 449 A HA -0.107 4.216 4.320 0.004 0.000 0.216 449 A C 2.179 179.822 177.584 0.097 0.000 1.176 449 A CA 1.969 54.128 52.037 0.204 0.000 0.628 449 A CB -1.191 18.005 19.000 0.326 0.000 0.816 449 A HN 0.508 nan 8.150 nan 0.000 0.444 450 T N -0.169 114.442 114.554 0.095 0.000 2.737 450 T HA -0.104 4.248 4.350 0.004 0.000 0.265 450 T C 1.085 175.789 174.700 0.007 0.000 1.038 450 T CA 1.364 63.507 62.100 0.072 0.000 1.144 450 T CB -0.376 68.536 68.868 0.073 0.000 0.866 450 T HN 0.644 nan 8.240 nan 0.000 0.434 451 N N 1.144 119.819 118.700 -0.042 0.000 2.727 451 N HA -0.218 4.525 4.740 0.004 0.000 0.249 451 N C -0.471 175.008 175.510 -0.051 0.000 1.048 451 N CA 0.733 53.731 53.050 -0.088 0.000 0.714 451 N CB -1.672 36.717 38.487 -0.163 0.000 0.959 451 N HN 0.605 nan 8.380 nan 0.000 0.544 452 K N -2.167 118.217 120.400 -0.027 0.000 3.012 452 K HA -0.222 4.101 4.320 0.004 0.000 0.259 452 K C 1.104 177.686 176.600 -0.029 0.000 0.989 452 K CA 1.048 57.320 56.287 -0.024 0.000 0.728 452 K CB -1.789 30.694 32.500 -0.027 0.000 1.260 452 K HN 0.952 nan 8.250 nan 0.000 0.480 453 G N 0.380 109.169 108.800 -0.019 0.000 2.232 453 G HA2 -0.343 3.620 3.960 0.004 0.000 0.226 453 G HA3 -0.343 3.620 3.960 0.004 0.000 0.226 453 G C -0.090 174.792 174.900 -0.030 0.000 0.996 453 G CA 0.105 45.192 45.100 -0.021 0.000 0.626 453 G HN 0.521 nan 8.290 nan 0.000 0.509 454 N N 1.171 119.841 118.700 -0.050 0.000 2.968 454 N HA 0.412 5.155 4.740 0.004 0.000 0.271 454 N C 0.172 175.642 175.510 -0.067 0.000 1.174 454 N CA -0.641 52.361 53.050 -0.080 0.000 1.096 454 N CB -0.118 38.318 38.487 -0.085 0.000 1.403 454 N HN 0.163 nan 8.380 nan 0.000 0.522 455 L N 2.411 123.617 121.223 -0.028 0.000 2.514 455 L HA 0.098 4.440 4.340 0.004 0.000 0.280 455 L C 0.652 177.622 176.870 0.167 0.000 1.223 455 L CA 0.925 55.828 54.840 0.105 0.000 0.864 455 L CB 0.380 42.604 42.059 0.274 0.000 1.118 455 L HN 0.371 nan 8.230 nan 0.000 0.494 456 R N 1.468 122.087 120.500 0.197 0.000 2.561 456 R HA 0.450 4.792 4.340 0.004 0.000 0.297 456 R C -0.584 175.905 176.300 0.314 0.000 0.969 456 R CA -0.709 55.536 56.100 0.242 0.000 0.879 456 R CB 1.759 32.062 30.300 0.006 0.000 1.178 456 R HN 0.558 nan 8.270 nan 0.000 0.445 457 S N 1.378 117.277 115.700 0.332 0.000 2.549 457 S HA 0.468 4.940 4.470 0.004 0.000 0.283 457 S C -0.355 174.311 174.600 0.110 0.000 1.320 457 S CA -0.138 58.150 58.200 0.147 0.000 1.058 457 S CB 1.131 64.402 63.200 0.118 0.000 0.882 457 S HN 0.680 nan 8.310 nan 0.000 0.498 458 A N 2.835 125.666 122.820 0.018 0.000 2.606 458 A HA 0.804 5.127 4.320 0.004 0.000 0.293 458 A C -1.275 176.293 177.584 -0.026 0.000 1.082 458 A CA -0.648 51.323 52.037 -0.109 0.000 0.685 458 A CB 1.129 19.997 19.000 -0.220 0.000 1.284 458 A HN 0.788 nan 8.150 nan 0.000 0.408 459 I N 0.396 120.936 120.570 -0.050 0.000 2.647 459 I HA 0.683 4.855 4.170 0.004 0.000 0.295 459 I C -0.994 175.204 176.117 0.135 0.000 1.078 459 I CA -0.149 61.245 61.300 0.158 0.000 1.048 459 I CB 2.420 40.480 38.000 0.100 0.000 1.239 459 I HN 0.593 nan 8.210 nan 0.000 0.421 460 T N 7.763 122.452 114.554 0.225 0.000 2.792 460 T HA 0.568 4.921 4.350 0.004 0.000 0.280 460 T C -0.449 174.077 174.700 -0.290 0.000 0.990 460 T CA -0.215 61.884 62.100 -0.002 0.000 0.960 460 T CB 0.919 69.813 68.868 0.044 0.000 0.939 460 T HN 0.304 nan 8.240 nan 0.000 0.439 461 I N 4.230 124.528 120.570 -0.452 0.000 2.359 461 I HA 0.395 4.568 4.170 0.004 0.000 0.284 461 I C -0.467 175.328 176.117 -0.536 0.000 1.018 461 I CA -0.650 60.401 61.300 -0.415 0.000 1.173 461 I CB 0.627 38.365 38.000 -0.437 0.000 1.326 461 I HN 0.475 nan 8.210 nan 0.000 0.462 462 F N 6.722 126.599 119.950 -0.122 0.000 2.375 462 F HA 0.403 4.933 4.527 0.004 0.000 0.313 462 F C -1.824 173.847 175.800 -0.214 0.000 1.176 462 F CA -2.271 55.575 58.000 -0.257 0.000 1.142 462 F CB -0.253 38.622 39.000 -0.209 0.000 1.275 462 F HN 0.231 nan 8.300 nan 0.000 0.544 463 P HA -0.017 nan 4.420 nan 0.000 0.265 463 P C -0.923 176.315 177.300 -0.104 0.000 1.187 463 P CA -0.164 62.770 63.100 -0.276 0.000 0.766 463 P CB 0.228 31.579 31.700 -0.583 0.000 0.820 464 Q N 3.018 122.705 119.800 -0.188 0.000 2.492 464 Q HA 0.119 4.461 4.340 0.004 0.000 0.238 464 Q C 0.161 176.033 176.000 -0.212 0.000 1.045 464 Q CA -0.557 54.933 55.803 -0.521 0.000 0.934 464 Q CB 0.657 28.796 28.738 -0.999 0.000 1.276 464 Q HN 0.323 nan 8.270 nan 0.000 0.521 465 R N 0.435 120.811 120.500 -0.207 0.000 2.640 465 R HA -0.025 4.318 4.340 0.004 0.000 0.270 465 R C 0.316 176.570 176.300 -0.076 0.000 1.024 465 R CA 1.136 57.193 56.100 -0.072 0.000 1.085 465 R CB 0.486 30.743 30.300 -0.072 0.000 0.963 465 R HN 0.969 nan 8.270 nan 0.000 0.426 466 T N -0.620 113.935 114.554 0.002 0.000 3.556 466 T HA 0.004 4.357 4.350 0.004 0.000 0.204 466 T C 0.964 175.677 174.700 0.020 0.000 0.896 466 T CA 0.284 62.380 62.100 -0.005 0.000 1.380 466 T CB -0.277 68.587 68.868 -0.007 0.000 1.584 466 T HN 0.709 nan 8.240 nan 0.000 0.411 467 D N 0.768 121.211 120.400 0.072 0.000 2.360 467 D HA 0.291 4.934 4.640 0.004 0.000 0.210 467 D C 1.657 177.999 176.300 0.071 0.000 1.047 467 D CA 0.762 54.809 54.000 0.078 0.000 0.854 467 D CB -0.377 40.490 40.800 0.111 0.000 0.936 467 D HN 0.958 nan 8.370 nan 0.000 0.514 468 G N 0.750 109.594 108.800 0.075 0.000 2.176 468 G HA2 -0.344 3.619 3.960 0.004 0.000 0.253 468 G HA3 -0.344 3.619 3.960 0.004 0.000 0.253 468 G C 1.026 175.937 174.900 0.020 0.000 0.979 468 G CA 0.392 45.515 45.100 0.039 0.000 0.641 468 G HN 0.448 nan 8.290 nan 0.000 0.530 469 K N -0.550 119.871 120.400 0.035 0.000 2.358 469 K HA 0.254 4.577 4.320 0.004 0.000 0.197 469 K C 0.636 177.040 176.600 -0.327 0.000 1.025 469 K CA 0.317 56.529 56.287 -0.126 0.000 1.104 469 K CB 0.291 32.699 32.500 -0.152 0.000 0.855 469 K HN 0.543 nan 8.250 nan 0.000 0.531 470 H N 0.089 119.166 119.070 0.012 0.000 2.549 470 H HA 0.175 4.733 4.556 0.004 0.000 0.253 470 H C -1.092 174.253 175.328 0.029 0.000 1.170 470 H CA -0.732 55.321 56.048 0.009 0.000 0.943 470 H CB 0.281 30.064 29.762 0.036 0.000 1.849 470 H HN -0.026 nan 8.280 nan 0.000 0.603 471 D N 0.421 120.875 120.400 0.091 0.000 2.414 471 D HA 0.023 4.665 4.640 0.004 0.000 0.242 471 D C -0.047 176.307 176.300 0.089 0.000 1.129 471 D CA 0.252 54.331 54.000 0.133 0.000 0.885 471 D CB 0.532 41.379 40.800 0.079 0.000 1.198 471 D HN 0.111 nan 8.370 nan 0.000 0.437 472 F N 2.362 122.346 119.950 0.057 0.000 2.410 472 F HA 0.329 4.858 4.527 0.004 0.000 0.348 472 F C 1.042 176.866 175.800 0.040 0.000 1.106 472 F CA -0.120 57.898 58.000 0.030 0.000 1.163 472 F CB 0.653 39.673 39.000 0.034 0.000 1.129 472 F HN -0.143 nan 8.300 nan 0.000 0.516 473 R N 2.066 122.659 120.500 0.155 0.000 2.673 473 R HA 0.524 4.866 4.340 0.004 0.000 0.281 473 R C -1.599 174.824 176.300 0.205 0.000 0.991 473 R CA -0.996 55.206 56.100 0.170 0.000 0.896 473 R CB 2.004 32.388 30.300 0.139 0.000 1.201 473 R HN 0.336 nan 8.270 nan 0.000 0.457 474 V N 3.161 123.175 119.914 0.168 0.000 2.348 474 V HA 0.125 4.248 4.120 0.004 0.000 0.270 474 V C 0.430 176.674 176.094 0.251 0.000 1.037 474 V CA -0.428 61.975 62.300 0.172 0.000 0.872 474 V CB 0.993 32.864 31.823 0.080 0.000 1.002 474 V HN 0.733 nan 8.190 nan 0.000 0.464 475 W N 2.335 123.654 121.300 0.033 0.000 2.425 475 W HA 0.001 4.663 4.660 0.004 0.000 0.277 475 W C 1.080 177.553 176.519 -0.077 0.000 1.231 475 W CA -0.319 57.105 57.345 0.132 0.000 1.248 475 W CB -0.740 28.944 29.460 0.373 0.000 1.117 475 W HN 0.525 nan 8.180 nan 0.000 0.568 476 N N 0.165 118.795 118.700 -0.116 0.000 2.407 476 N HA -0.023 4.719 4.740 0.004 0.000 0.250 476 N C 1.201 176.501 175.510 -0.350 0.000 1.236 476 N CA 0.941 53.608 53.050 -0.637 0.000 0.879 476 N CB 0.577 38.836 38.487 -0.380 0.000 1.088 476 N HN -0.147 nan 8.380 nan 0.000 0.450 477 S N 0.708 116.193 115.700 -0.359 0.000 2.406 477 S HA -0.063 4.409 4.470 0.004 0.000 0.228 477 S C 0.337 174.831 174.600 -0.176 0.000 1.020 477 S CA 0.800 58.892 58.200 -0.179 0.000 0.965 477 S CB -0.004 63.146 63.200 -0.084 0.000 0.798 477 S HN 0.618 nan 8.310 nan 0.000 0.488 478 Q N -0.594 119.086 119.800 -0.199 0.000 2.423 478 Q HA 0.507 4.850 4.340 0.004 0.000 0.278 478 Q C 0.344 176.202 176.000 -0.235 0.000 1.097 478 Q CA -0.510 55.172 55.803 -0.203 0.000 0.809 478 Q CB 1.905 30.565 28.738 -0.129 0.000 1.391 478 Q HN 0.080 nan 8.270 nan 0.000 0.428 479 L N 0.533 121.615 121.223 -0.235 0.000 2.083 479 L HA -0.024 4.319 4.340 0.004 0.000 0.209 479 L C 0.545 177.266 176.870 -0.248 0.000 1.083 479 L CA 1.334 56.051 54.840 -0.206 0.000 0.752 479 L CB -0.077 41.860 42.059 -0.203 0.000 0.899 479 L HN 0.497 nan 8.230 nan 0.000 0.433 480 I N -0.413 119.925 120.570 -0.387 0.000 2.389 480 I HA 0.391 4.563 4.170 0.004 0.000 0.288 480 I C -0.157 175.374 176.117 -0.977 0.000 0.999 480 I CA -0.293 60.626 61.300 -0.636 0.000 1.129 480 I CB 1.737 39.311 38.000 -0.709 0.000 1.288 480 I HN 0.052 nan 8.210 nan 0.000 0.444 481 R N 4.251 124.298 120.500 -0.754 0.000 2.664 481 R HA 0.423 4.765 4.340 0.004 0.000 0.266 481 R C -1.803 174.295 176.300 -0.337 0.000 1.046 481 R CA -0.894 54.866 56.100 -0.567 0.000 0.885 481 R CB 2.168 32.348 30.300 -0.200 0.000 1.254 481 R HN 0.429 nan 8.270 nan 0.000 0.465 482 Y N 0.815 121.145 120.300 0.050 0.000 2.310 482 Y HA 0.444 4.996 4.550 0.004 0.000 0.326 482 Y C 0.939 176.894 175.900 0.093 0.000 1.151 482 Y CA -0.607 57.569 58.100 0.128 0.000 1.195 482 Y CB 1.503 40.134 38.460 0.284 0.000 1.210 482 Y HN 0.629 nan 8.280 nan 0.000 0.483 483 A N 1.948 124.913 122.820 0.241 0.000 2.448 483 A HA 0.502 4.824 4.320 0.004 0.000 0.239 483 A C 0.501 177.964 177.584 -0.201 0.000 1.080 483 A CA 0.396 52.411 52.037 -0.037 0.000 0.779 483 A CB -0.261 18.710 19.000 -0.049 0.000 1.026 483 A HN 0.893 nan 8.150 nan 0.000 0.499 484 G N -0.386 108.175 108.800 -0.399 0.000 2.617 484 G HA2 0.582 4.544 3.960 0.004 0.000 0.306 484 G HA3 0.582 4.544 3.960 0.004 0.000 0.306 484 G C -1.426 173.202 174.900 -0.453 0.000 1.360 484 G CA -0.317 44.587 45.100 -0.327 0.000 0.983 484 G HN 0.556 nan 8.290 nan 0.000 0.496 485 Y N 1.128 121.438 120.300 0.017 0.000 2.326 485 Y HA 0.453 5.006 4.550 0.004 0.000 0.329 485 Y C 0.289 176.183 175.900 -0.011 0.000 0.973 485 Y CA -1.198 56.907 58.100 0.009 0.000 1.162 485 Y CB 2.470 40.933 38.460 0.005 0.000 1.147 485 Y HN 0.405 nan 8.280 nan 0.000 0.456 486 K N 3.678 124.148 120.400 0.116 0.000 2.312 486 K HA 0.201 4.523 4.320 0.004 0.000 0.287 486 K C -0.362 176.273 176.600 0.059 0.000 1.062 486 K CA -0.193 56.131 56.287 0.061 0.000 0.934 486 K CB 0.490 33.010 32.500 0.034 0.000 1.027 486 K HN 0.512 nan 8.250 nan 0.000 0.478 487 Q N 4.842 124.665 119.800 0.039 0.000 2.260 487 Q HA 0.197 4.539 4.340 0.004 0.000 0.238 487 Q C -1.651 174.353 176.000 0.008 0.000 0.948 487 Q CA -1.946 53.868 55.803 0.019 0.000 0.895 487 Q CB 0.306 29.049 28.738 0.008 0.000 1.218 487 Q HN 0.435 nan 8.270 nan 0.000 0.470 488 P HA -0.200 nan 4.420 nan 0.000 0.216 488 P C 0.602 177.900 177.300 -0.003 0.000 1.150 488 P CA 1.650 64.748 63.100 -0.004 0.000 0.843 488 P CB 0.113 31.806 31.700 -0.011 0.000 0.787 489 D N -1.855 118.543 120.400 -0.004 0.000 2.378 489 D HA 0.018 4.660 4.640 0.004 0.000 0.227 489 D C 1.444 177.744 176.300 -0.000 0.000 1.012 489 D CA 0.982 54.980 54.000 -0.004 0.000 0.905 489 D CB -0.933 39.863 40.800 -0.006 0.000 0.895 489 D HN 0.287 nan 8.370 nan 0.000 0.532 490 G N -0.153 108.649 108.800 0.003 0.000 2.195 490 G HA2 -0.288 3.675 3.960 0.004 0.000 0.246 490 G HA3 -0.288 3.675 3.960 0.004 0.000 0.246 490 G C 0.466 175.369 174.900 0.006 0.000 0.984 490 G CA 0.452 45.556 45.100 0.005 0.000 0.633 490 G HN 0.864 nan 8.290 nan 0.000 0.525 491 S N -0.295 115.408 115.700 0.005 0.000 2.608 491 S HA 0.665 5.137 4.470 0.004 0.000 0.261 491 S C 0.071 174.676 174.600 0.009 0.000 1.314 491 S CA 0.801 59.003 58.200 0.004 0.000 0.992 491 S CB 1.745 64.946 63.200 0.002 0.000 0.935 491 S HN 0.701 nan 8.310 nan 0.000 0.564 492 T N 1.887 116.441 114.554 0.001 0.000 2.824 492 T HA 0.502 4.855 4.350 0.004 0.000 0.282 492 T C -0.938 173.762 174.700 -0.000 0.000 0.993 492 T CA -0.559 61.543 62.100 0.002 0.000 0.967 492 T CB 1.186 70.037 68.868 -0.027 0.000 0.960 492 T HN 0.599 nan 8.240 nan 0.000 0.441 493 L N 3.625 124.882 121.223 0.057 0.000 2.289 493 L HA 0.741 5.083 4.340 0.004 0.000 0.285 493 L C 0.735 177.645 176.870 0.066 0.000 1.049 493 L CA 1.140 56.025 54.840 0.075 0.000 0.804 493 L CB -0.150 41.995 42.059 0.143 0.000 1.195 493 L HN 1.003 nan 8.230 nan 0.000 0.428 494 G N 4.206 112.972 108.800 -0.057 0.000 2.512 494 G HA2 -0.237 3.726 3.960 0.004 0.000 0.240 494 G HA3 -0.237 3.726 3.960 0.004 0.000 0.240 494 G C -0.681 173.940 174.900 -0.465 0.000 1.246 494 G CA 0.035 45.048 45.100 -0.144 0.000 0.919 494 G HN 0.875 nan 8.290 nan 0.000 0.577 495 D N 1.473 121.708 120.400 -0.275 0.000 2.347 495 D HA 0.528 5.170 4.640 0.004 0.000 0.235 495 D C -0.913 175.302 176.300 -0.141 0.000 1.149 495 D CA -1.947 51.865 54.000 -0.313 0.000 0.850 495 D CB 1.334 42.277 40.800 0.238 0.000 1.061 495 D HN -0.003 nan 8.370 nan 0.000 0.487 496 P HA -0.075 nan 4.420 nan 0.000 0.221 496 P C 0.935 178.239 177.300 0.006 0.000 1.145 496 P CA 0.855 63.917 63.100 -0.063 0.000 0.795 496 P CB 0.224 31.891 31.700 -0.056 0.000 0.775 497 A N -0.246 122.605 122.820 0.052 0.000 2.070 497 A HA -0.150 4.172 4.320 0.004 0.000 0.220 497 A C 1.639 179.281 177.584 0.097 0.000 1.159 497 A CA 1.458 53.550 52.037 0.092 0.000 0.656 497 A CB -0.883 18.202 19.000 0.140 0.000 0.800 497 A HN 0.177 nan 8.150 nan 0.000 0.453 498 N N -0.555 118.195 118.700 0.083 0.000 2.234 498 N HA 0.145 4.887 4.740 0.004 0.000 0.227 498 N C 1.080 176.611 175.510 0.036 0.000 1.151 498 N CA 0.211 53.320 53.050 0.098 0.000 0.865 498 N CB 0.675 39.238 38.487 0.128 0.000 1.066 498 N HN 0.201 nan 8.380 nan 0.000 0.515 499 V N 1.170 121.083 119.914 -0.001 0.000 2.255 499 V HA -0.277 3.845 4.120 0.004 0.000 0.247 499 V C 2.645 178.709 176.094 -0.049 0.000 1.051 499 V CA 1.871 64.147 62.300 -0.040 0.000 1.018 499 V CB -0.390 31.421 31.823 -0.020 0.000 0.641 499 V HN 0.369 nan 8.190 nan 0.000 0.445 500 Q N -0.946 118.833 119.800 -0.035 0.000 2.050 500 Q HA -0.253 4.090 4.340 0.004 0.000 0.202 500 Q C 2.182 178.037 176.000 -0.240 0.000 0.980 500 Q CA 2.284 58.016 55.803 -0.118 0.000 0.840 500 Q CB -0.236 28.452 28.738 -0.083 0.000 0.898 500 Q HN 0.620 nan 8.270 nan 0.000 0.424 501 F N 0.925 120.679 119.950 -0.327 0.000 2.171 501 F HA -0.162 4.367 4.527 0.004 0.000 0.300 501 F C 2.082 177.759 175.800 -0.205 0.000 1.090 501 F CA 1.887 59.677 58.000 -0.350 0.000 1.293 501 F CB -0.540 38.350 39.000 -0.184 0.000 1.013 501 F HN 0.024 nan 8.300 nan 0.000 0.486 502 T N 0.267 114.684 114.554 -0.228 0.000 2.684 502 T HA -0.238 4.115 4.350 0.004 0.000 0.267 502 T C 1.719 176.320 174.700 -0.165 0.000 1.036 502 T CA 1.940 63.901 62.100 -0.233 0.000 1.148 502 T CB -0.419 68.345 68.868 -0.173 0.000 0.863 502 T HN 0.384 nan 8.240 nan 0.000 0.436 503 E N 0.578 120.695 120.200 -0.139 0.000 2.097 503 E HA -0.120 4.232 4.350 0.004 0.000 0.196 503 E C 2.177 178.686 176.600 -0.152 0.000 1.000 503 E CA 1.125 57.465 56.400 -0.100 0.000 0.804 503 E CB -0.390 29.254 29.700 -0.094 0.000 0.740 503 E HN 0.498 nan 8.360 nan 0.000 0.454 504 I N 0.715 121.127 120.570 -0.263 0.000 2.127 504 I HA -0.362 3.810 4.170 0.004 0.000 0.241 504 I C 2.541 178.508 176.117 -0.251 0.000 1.075 504 I CA 0.862 62.014 61.300 -0.247 0.000 1.334 504 I CB -0.507 37.328 38.000 -0.275 0.000 1.040 504 I HN 0.272 nan 8.210 nan 0.000 0.405 505 C N 1.001 120.043 119.300 -0.429 0.000 2.376 505 C HA -0.219 4.243 4.460 0.004 0.000 0.275 505 C C 2.764 177.752 174.990 -0.003 0.000 1.200 505 C CA 0.938 59.766 59.018 -0.318 0.000 1.756 505 C CB -1.004 26.412 27.740 -0.540 0.000 2.050 505 C HN 0.436 nan 8.230 nan 0.000 0.460 506 I N -0.036 120.586 120.570 0.085 0.000 2.163 506 I HA -0.297 3.876 4.170 0.004 0.000 0.243 506 I C 2.822 178.940 176.117 0.001 0.000 1.085 506 I CA 1.719 63.081 61.300 0.104 0.000 1.347 506 I CB -0.700 37.355 38.000 0.091 0.000 1.044 506 I HN 0.473 nan 8.210 nan 0.000 0.408 507 Q N 0.366 120.137 119.800 -0.049 0.000 2.135 507 Q HA -0.261 4.082 4.340 0.004 0.000 0.204 507 Q C 2.060 178.006 176.000 -0.089 0.000 0.981 507 Q CA 1.402 57.157 55.803 -0.081 0.000 0.856 507 Q CB 0.056 28.728 28.738 -0.109 0.000 0.902 507 Q HN 0.473 nan 8.270 nan 0.000 0.425 508 Q N -1.514 118.232 119.800 -0.089 0.000 2.488 508 Q HA 0.001 4.343 4.340 0.004 0.000 0.211 508 Q C 1.121 177.080 176.000 -0.068 0.000 0.967 508 Q CA 1.115 56.862 55.803 -0.093 0.000 0.926 508 Q CB 0.689 29.353 28.738 -0.123 0.000 0.992 508 Q HN 0.609 nan 8.270 nan 0.000 0.506 509 G N -0.735 108.048 108.800 -0.029 0.000 2.205 509 G HA2 -0.195 3.767 3.960 0.004 0.000 0.180 509 G HA3 -0.195 3.767 3.960 0.004 0.000 0.180 509 G C -0.546 174.380 174.900 0.044 0.000 1.004 509 G CA -0.305 44.785 45.100 -0.018 0.000 0.670 509 G HN 0.261 nan 8.290 nan 0.000 0.496 510 W N 3.834 125.063 121.300 -0.119 0.000 2.251 510 W HA 0.607 5.270 4.660 0.004 0.000 0.327 510 W C 0.107 176.591 176.519 -0.058 0.000 1.361 510 W CA -0.663 56.626 57.345 -0.094 0.000 1.234 510 W CB 0.716 30.114 29.460 -0.105 0.000 1.212 510 W HN -0.092 nan 8.180 nan 0.000 0.557 511 K N 6.487 126.587 120.400 -0.500 0.000 2.250 511 K HA 0.403 4.726 4.320 0.004 0.000 0.285 511 K C -0.146 175.816 176.600 -1.064 0.000 1.097 511 K CA -0.233 55.716 56.287 -0.563 0.000 0.913 511 K CB 0.359 32.665 32.500 -0.323 0.000 1.179 511 K HN 0.484 nan 8.250 nan 0.000 0.462 512 A N 4.863 127.088 122.820 -0.992 0.000 2.320 512 A HA 0.376 4.698 4.320 0.004 0.000 0.287 512 A C -1.376 175.853 177.584 -0.591 0.000 1.181 512 A CA -1.167 50.166 52.037 -1.173 0.000 0.831 512 A CB 0.338 18.995 19.000 -0.572 0.000 1.102 512 A HN 0.348 nan 8.150 nan 0.000 0.513 513 P HA -0.092 nan 4.420 nan 0.000 0.222 513 P C -0.145 177.015 177.300 -0.234 0.000 1.147 513 P CA 0.393 63.373 63.100 -0.200 0.000 0.790 513 P CB -0.018 31.665 31.700 -0.029 0.000 0.780 514 R N -1.252 119.016 120.500 -0.387 0.000 3.205 514 R HA -0.100 4.242 4.340 0.004 0.000 0.249 514 R C 0.639 176.757 176.300 -0.303 0.000 0.937 514 R CA 0.300 55.933 56.100 -0.778 0.000 0.641 514 R CB -2.540 27.307 30.300 -0.756 0.000 1.114 514 R HN 0.352 nan 8.270 nan 0.000 0.451 515 G N -0.540 108.261 108.800 0.003 0.000 3.108 515 G HA2 0.447 4.409 3.960 0.004 0.000 0.268 515 G HA3 0.447 4.409 3.960 0.004 0.000 0.268 515 G C 0.150 175.135 174.900 0.143 0.000 1.361 515 G CA -0.655 44.486 45.100 0.068 0.000 1.047 515 G HN 0.209 nan 8.290 nan 0.000 0.540 516 R N -1.611 118.903 120.500 0.023 0.000 2.161 516 R HA 0.212 4.554 4.340 0.004 0.000 0.213 516 R C -0.026 175.953 176.300 -0.535 0.000 1.055 516 R CA 0.775 56.748 56.100 -0.211 0.000 0.996 516 R CB -0.079 30.033 30.300 -0.314 0.000 0.901 516 R HN 0.343 nan 8.270 nan 0.000 0.456 517 F N 1.054 121.004 119.950 0.000 0.000 2.566 517 F HA 0.279 4.808 4.527 0.004 0.000 0.347 517 F C -1.062 174.744 175.800 0.010 0.000 1.515 517 F CA -1.135 56.631 58.000 -0.390 0.000 1.103 517 F CB 0.894 39.480 39.000 -0.690 0.000 1.385 517 F HN -0.204 nan 8.300 nan 0.000 0.560 518 D N 1.738 122.364 120.400 0.376 0.000 2.316 518 D HA 0.168 4.811 4.640 0.004 0.000 0.245 518 D C 0.241 176.867 176.300 0.543 0.000 1.171 518 D CA 0.028 54.313 54.000 0.475 0.000 0.856 518 D CB 2.299 43.432 40.800 0.554 0.000 1.090 518 D HN -0.038 nan 8.370 nan 0.000 0.476 519 V N 3.789 123.974 119.914 0.452 0.000 2.493 519 V HA -0.058 4.065 4.120 0.004 0.000 0.292 519 V C 1.069 177.226 176.094 0.105 0.000 1.016 519 V CA -0.133 62.300 62.300 0.221 0.000 1.097 519 V CB -0.014 31.887 31.823 0.131 0.000 0.947 519 V HN 0.357 nan 8.190 nan 0.000 0.479 520 L N 8.725 129.913 121.223 -0.059 0.000 2.461 520 L HA 0.248 4.591 4.340 0.004 0.000 0.272 520 L C -1.571 175.109 176.870 -0.316 0.000 1.197 520 L CA -1.202 53.455 54.840 -0.305 0.000 0.836 520 L CB 0.534 42.525 42.059 -0.113 0.000 1.105 520 L HN 0.492 nan 8.230 nan 0.000 0.477 521 P HA 0.139 nan 4.420 nan 0.000 0.274 521 P C -0.879 176.347 177.300 -0.122 0.000 1.246 521 P CA -0.444 62.444 63.100 -0.354 0.000 0.795 521 P CB 0.794 32.132 31.700 -0.603 0.000 1.006 522 L N 1.191 122.420 121.223 0.011 0.000 2.371 522 L HA 0.272 4.615 4.340 0.004 0.000 0.272 522 L C 0.442 177.384 176.870 0.120 0.000 1.124 522 L CA -0.715 54.197 54.840 0.120 0.000 0.816 522 L CB 0.436 42.614 42.059 0.198 0.000 1.129 522 L HN 0.254 nan 8.230 nan 0.000 0.448 523 L N 5.314 126.647 121.223 0.184 0.000 2.345 523 L HA 0.519 4.861 4.340 0.004 0.000 0.274 523 L C -0.884 175.992 176.870 0.011 0.000 0.999 523 L CA 0.009 54.885 54.840 0.059 0.000 0.849 523 L CB 1.006 43.153 42.059 0.147 0.000 1.220 523 L HN 0.361 nan 8.230 nan 0.000 0.422 524 L N 4.391 125.593 121.223 -0.035 0.000 2.362 524 L HA 0.604 4.946 4.340 0.004 0.000 0.275 524 L C -0.487 176.292 176.870 -0.152 0.000 0.998 524 L CA -0.593 54.234 54.840 -0.022 0.000 0.820 524 L CB 1.981 44.074 42.059 0.056 0.000 1.270 524 L HN 0.577 nan 8.230 nan 0.000 0.415 525 Q N 2.616 122.334 119.800 -0.136 0.000 2.333 525 Q HA 0.746 5.089 4.340 0.004 0.000 0.268 525 Q C -1.438 174.396 176.000 -0.277 0.000 1.007 525 Q CA -0.587 55.100 55.803 -0.194 0.000 0.810 525 Q CB 2.193 30.915 28.738 -0.028 0.000 1.264 525 Q HN 0.784 nan 8.270 nan 0.000 0.452 526 A N 4.176 126.742 122.820 -0.422 0.000 2.331 526 A HA 0.393 4.715 4.320 0.004 0.000 0.320 526 A C 0.150 177.181 177.584 -0.922 0.000 1.138 526 A CA -0.363 51.095 52.037 -0.964 0.000 0.790 526 A CB 0.748 19.458 19.000 -0.483 0.000 1.206 526 A HN 1.117 nan 8.150 nan 0.000 0.470 527 N N 1.030 118.857 118.700 -1.456 0.000 2.725 527 N HA -0.254 4.488 4.740 0.004 0.000 0.249 527 N C 1.009 176.424 175.510 -0.158 0.000 1.103 527 N CA 1.474 54.250 53.050 -0.457 0.000 0.707 527 N CB -0.671 37.721 38.487 -0.159 0.000 1.043 527 N HN 2.246 nan 8.380 nan 0.000 0.553 528 G N -1.194 107.486 108.800 -0.200 0.000 2.184 528 G HA2 -0.326 3.636 3.960 0.004 0.000 0.264 528 G HA3 -0.326 3.636 3.960 0.004 0.000 0.264 528 G C 0.191 175.070 174.900 -0.034 0.000 0.975 528 G CA 0.516 45.556 45.100 -0.101 0.000 0.642 528 G HN 0.579 nan 8.290 nan 0.000 0.536 529 N N 1.374 120.017 118.700 -0.094 0.000 2.371 529 N HA 0.257 5.000 4.740 0.004 0.000 0.243 529 N C 0.042 175.500 175.510 -0.086 0.000 1.287 529 N CA -0.086 52.931 53.050 -0.056 0.000 0.911 529 N CB 0.274 38.718 38.487 -0.072 0.000 1.142 529 N HN 0.210 nan 8.380 nan 0.000 0.451 530 D N 1.267 121.632 120.400 -0.059 0.000 2.472 530 D HA 0.089 4.732 4.640 0.004 0.000 0.237 530 D C -1.798 174.285 176.300 -0.362 0.000 1.141 530 D CA -0.379 53.485 54.000 -0.227 0.000 0.875 530 D CB 0.093 40.921 40.800 0.047 0.000 1.192 530 D HN 0.297 nan 8.370 nan 0.000 0.450 531 P HA 0.193 nan 4.420 nan 0.000 0.274 531 P C -0.718 176.344 177.300 -0.396 0.000 1.237 531 P CA -0.332 62.385 63.100 -0.639 0.000 0.793 531 P CB 1.167 32.069 31.700 -1.328 0.000 0.977 532 E N 0.306 120.319 120.200 -0.311 0.000 2.288 532 E HA 0.473 4.825 4.350 0.004 0.000 0.268 532 E C -0.642 175.631 176.600 -0.545 0.000 0.885 532 E CA -0.935 55.229 56.400 -0.394 0.000 0.767 532 E CB 1.732 31.200 29.700 -0.388 0.000 1.220 532 E HN 0.336 nan 8.360 nan 0.000 0.427 533 L N 2.632 123.439 121.223 -0.693 0.000 2.350 533 L HA 0.492 4.835 4.340 0.004 0.000 0.275 533 L C -0.973 175.276 176.870 -1.035 0.000 1.099 533 L CA -0.189 54.289 54.840 -0.604 0.000 0.808 533 L CB 0.305 42.145 42.059 -0.364 0.000 1.149 533 L HN 0.463 nan 8.230 nan 0.000 0.442 534 F N 0.712 120.450 119.950 -0.353 0.000 2.596 534 F HA 0.310 4.839 4.527 0.004 0.000 0.311 534 F C -0.194 175.400 175.800 -0.345 0.000 1.116 534 F CA -0.653 57.003 58.000 -0.574 0.000 0.957 534 F CB 1.726 40.010 39.000 -1.194 0.000 1.250 534 F HN 0.336 nan 8.300 nan 0.000 0.444 535 Q N 3.500 123.261 119.800 -0.065 0.000 2.278 535 Q HA 0.529 4.872 4.340 0.004 0.000 0.257 535 Q C -0.624 175.537 176.000 0.269 0.000 0.928 535 Q CA -0.579 55.282 55.803 0.096 0.000 0.932 535 Q CB 1.103 29.920 28.738 0.132 0.000 1.221 535 Q HN 0.689 nan 8.270 nan 0.000 0.434 536 I N 6.688 127.430 120.570 0.287 0.000 2.618 536 I HA 0.049 4.221 4.170 0.004 0.000 0.284 536 I C -1.914 174.335 176.117 0.220 0.000 1.146 536 I CA -1.726 59.758 61.300 0.307 0.000 1.425 536 I CB 0.430 38.523 38.000 0.154 0.000 1.383 536 I HN 0.485 nan 8.210 nan 0.000 0.562 537 P HA 0.018 nan 4.420 nan 0.000 0.261 537 P C -2.025 175.338 177.300 0.104 0.000 1.183 537 P CA -0.838 62.348 63.100 0.142 0.000 0.761 537 P CB 0.059 31.818 31.700 0.099 0.000 0.785 538 P HA -0.215 nan 4.420 nan 0.000 0.216 538 P C 1.365 178.708 177.300 0.072 0.000 1.150 538 P CA 1.437 64.593 63.100 0.093 0.000 0.843 538 P CB -0.200 31.557 31.700 0.095 0.000 0.787 539 E N -0.538 119.699 120.200 0.062 0.000 2.409 539 E HA -0.132 4.220 4.350 0.004 0.000 0.198 539 E C 1.299 177.922 176.600 0.038 0.000 1.024 539 E CA 1.002 57.429 56.400 0.046 0.000 0.861 539 E CB -0.858 28.866 29.700 0.039 0.000 0.788 539 E HN 0.225 nan 8.360 nan 0.000 0.521 540 L N 0.904 122.152 121.223 0.041 0.000 2.529 540 L HA 0.100 4.442 4.340 0.004 0.000 0.223 540 L C 0.535 177.428 176.870 0.039 0.000 1.113 540 L CA 0.311 55.171 54.840 0.033 0.000 0.861 540 L CB 0.562 42.633 42.059 0.021 0.000 1.012 540 L HN -0.115 nan 8.230 nan 0.000 0.461 541 V N 1.608 121.550 119.914 0.047 0.000 2.320 541 V HA 0.198 4.321 4.120 0.004 0.000 0.265 541 V C -0.080 176.050 176.094 0.061 0.000 1.048 541 V CA -0.673 61.656 62.300 0.049 0.000 0.865 541 V CB 1.170 33.022 31.823 0.048 0.000 1.043 541 V HN -0.022 nan 8.190 nan 0.000 0.474 542 L N 6.071 127.334 121.223 0.066 0.000 2.290 542 L HA 0.524 4.867 4.340 0.004 0.000 0.284 542 L C 0.062 176.973 176.870 0.068 0.000 1.078 542 L CA 0.642 55.513 54.840 0.051 0.000 0.815 542 L CB 0.680 42.762 42.059 0.039 0.000 1.162 542 L HN 0.670 nan 8.230 nan 0.000 0.435 543 E N 3.338 123.557 120.200 0.033 0.000 2.343 543 E HA 0.602 4.955 4.350 0.004 0.000 0.270 543 E C -1.528 175.034 176.600 -0.065 0.000 0.895 543 E CA -0.971 55.452 56.400 0.038 0.000 0.767 543 E CB 2.600 32.359 29.700 0.097 0.000 1.248 543 E HN 0.354 nan 8.360 nan 0.000 0.440 544 V N 3.024 122.879 119.914 -0.098 0.000 2.407 544 V HA 0.319 4.441 4.120 0.004 0.000 0.291 544 V C -2.400 173.683 176.094 -0.018 0.000 1.018 544 V CA -2.093 60.103 62.300 -0.173 0.000 0.842 544 V CB 1.320 32.819 31.823 -0.539 0.000 0.996 544 V HN 0.537 nan 8.190 nan 0.000 0.426 545 P HA 0.260 nan 4.420 nan 0.000 0.271 545 P C -0.743 176.615 177.300 0.097 0.000 1.216 545 P CA -0.162 62.956 63.100 0.029 0.000 0.771 545 P CB 0.603 32.316 31.700 0.022 0.000 0.864 546 I N 4.311 124.980 120.570 0.165 0.000 2.315 546 I HA 0.334 4.507 4.170 0.004 0.000 0.291 546 I C 1.099 177.417 176.117 0.335 0.000 1.006 546 I CA -0.351 61.114 61.300 0.275 0.000 1.265 546 I CB 0.227 38.472 38.000 0.408 0.000 1.387 546 I HN 0.454 nan 8.210 nan 0.000 0.475 547 R N 5.385 126.041 120.500 0.260 0.000 2.888 547 R HA 0.537 4.879 4.340 0.004 0.000 0.264 547 R C -1.208 175.146 176.300 0.090 0.000 1.045 547 R CA -0.676 55.584 56.100 0.268 0.000 0.962 547 R CB 2.119 32.552 30.300 0.221 0.000 1.210 547 R HN 0.577 nan 8.270 nan 0.000 0.479 548 H N 1.156 120.142 119.070 -0.141 0.000 2.495 548 H HA 0.319 4.877 4.556 0.004 0.000 0.348 548 H C -1.823 173.234 175.328 -0.452 0.000 1.113 548 H CA -2.051 53.750 56.048 -0.411 0.000 1.195 548 H CB 2.527 31.940 29.762 -0.582 0.000 1.521 548 H HN 0.305 nan 8.280 nan 0.000 0.509 549 P HA -0.066 nan 4.420 nan 0.000 0.220 549 P C 0.435 177.450 177.300 -0.475 0.000 1.148 549 P CA 1.271 63.721 63.100 -1.084 0.000 0.803 549 P CB 0.707 31.571 31.700 -1.392 0.000 0.782 550 K N -2.222 117.998 120.400 -0.299 0.000 2.424 550 K HA 0.156 4.478 4.320 0.004 0.000 0.198 550 K C 0.171 176.650 176.600 -0.203 0.000 1.190 550 K CA 0.059 56.181 56.287 -0.275 0.000 0.935 550 K CB 0.250 32.498 32.500 -0.420 0.000 1.087 550 K HN 0.013 nan 8.250 nan 0.000 0.524 551 F N 2.576 122.425 119.950 -0.168 0.000 2.375 551 F HA 0.114 4.643 4.527 0.004 0.000 0.362 551 F C 1.145 176.630 175.800 -0.524 0.000 1.129 551 F CA -1.500 56.135 58.000 -0.609 0.000 1.154 551 F CB 0.784 38.997 39.000 -1.312 0.000 1.205 551 F HN -0.006 nan 8.300 nan 0.000 0.513 552 D N 3.652 123.977 120.400 -0.126 0.000 2.312 552 D HA -0.142 4.500 4.640 0.004 0.000 0.211 552 D C 1.928 178.257 176.300 0.048 0.000 0.964 552 D CA 0.839 54.834 54.000 -0.008 0.000 0.877 552 D CB 0.011 40.850 40.800 0.066 0.000 0.924 552 D HN 0.629 nan 8.370 nan 0.000 0.515 553 W N -0.692 120.709 121.300 0.169 0.000 2.800 553 W HA -0.001 4.662 4.660 0.004 0.000 0.249 553 W C 1.151 177.746 176.519 0.127 0.000 1.294 553 W CA -0.471 56.936 57.345 0.103 0.000 1.402 553 W CB -1.188 28.288 29.460 0.026 0.000 1.126 553 W HN -0.089 nan 8.180 nan 0.000 0.652 554 F N 3.889 123.704 119.950 -0.225 0.000 2.134 554 F HA -0.235 4.294 4.527 0.004 0.000 0.299 554 F C 2.745 178.611 175.800 0.111 0.000 1.097 554 F CA 3.113 61.070 58.000 -0.071 0.000 1.264 554 F CB -0.286 38.572 39.000 -0.236 0.000 1.001 554 F HN -0.141 nan 8.300 nan 0.000 0.479 555 K N -0.454 120.129 120.400 0.304 0.000 2.160 555 K HA -0.214 4.108 4.320 0.004 0.000 0.206 555 K C 1.198 177.882 176.600 0.140 0.000 1.047 555 K CA 2.031 58.450 56.287 0.220 0.000 0.930 555 K CB -0.699 31.903 32.500 0.171 0.000 0.720 555 K HN 0.243 nan 8.250 nan 0.000 0.450 556 D N 1.113 121.602 120.400 0.148 0.000 2.363 556 D HA -0.006 4.637 4.640 0.004 0.000 0.226 556 D C 1.749 178.088 176.300 0.066 0.000 1.020 556 D CA 0.455 54.522 54.000 0.111 0.000 0.892 556 D CB 0.066 40.945 40.800 0.132 0.000 0.900 556 D HN 0.274 nan 8.370 nan 0.000 0.531 557 L N 0.150 121.384 121.223 0.018 0.000 2.353 557 L HA -0.052 4.291 4.340 0.004 0.000 0.220 557 L C 1.721 178.590 176.870 -0.001 0.000 1.133 557 L CA 0.874 55.679 54.840 -0.058 0.000 0.798 557 L CB -0.429 41.476 42.059 -0.256 0.000 0.922 557 L HN 0.130 nan 8.230 nan 0.000 0.445 558 G N 0.072 108.894 108.800 0.037 0.000 2.143 558 G HA2 -0.277 3.686 3.960 0.004 0.000 0.248 558 G HA3 -0.277 3.686 3.960 0.004 0.000 0.248 558 G C 0.161 175.104 174.900 0.071 0.000 0.991 558 G CA -0.072 45.078 45.100 0.083 0.000 0.689 558 G HN 0.247 nan 8.290 nan 0.000 0.522 559 L N -0.151 121.063 121.223 -0.015 0.000 2.395 559 L HA 0.690 5.033 4.340 0.004 0.000 0.269 559 L C 0.729 177.490 176.870 -0.183 0.000 1.133 559 L CA -0.226 54.529 54.840 -0.142 0.000 0.812 559 L CB 1.136 43.074 42.059 -0.203 0.000 1.125 559 L HN 0.471 nan 8.230 nan 0.000 0.452 560 K N 1.051 121.187 120.400 -0.440 0.000 2.548 560 K HA 0.561 4.884 4.320 0.004 0.000 0.282 560 K C -1.817 174.853 176.600 0.117 0.000 1.006 560 K CA -1.085 55.108 56.287 -0.156 0.000 0.892 560 K CB 2.305 34.650 32.500 -0.258 0.000 1.499 560 K HN 0.543 nan 8.250 nan 0.000 0.433 561 W N 1.698 123.033 121.300 0.059 0.000 3.075 561 W HA 0.355 5.018 4.660 0.004 0.000 0.334 561 W C -1.223 175.414 176.519 0.196 0.000 1.243 561 W CA -0.892 56.546 57.345 0.156 0.000 1.170 561 W CB 1.746 31.179 29.460 -0.045 0.000 1.452 561 W HN 0.714 nan 8.180 nan 0.000 0.572 562 Y N 0.352 120.565 120.300 -0.146 0.000 2.301 562 Y HA 0.531 5.084 4.550 0.004 0.000 0.328 562 Y C 1.020 177.147 175.900 0.378 0.000 1.242 562 Y CA 0.148 58.251 58.100 0.006 0.000 1.323 562 Y CB 0.265 38.591 38.460 -0.225 0.000 1.266 562 Y HN 0.438 nan 8.280 nan 0.000 0.527 563 G N 1.529 110.583 108.800 0.423 0.000 2.551 563 G HA2 -0.008 3.954 3.960 0.004 0.000 0.216 563 G HA3 -0.008 3.954 3.960 0.004 0.000 0.216 563 G C -0.255 174.997 174.900 0.588 0.000 1.137 563 G CA 0.033 45.444 45.100 0.517 0.000 0.798 563 G HN 0.535 nan 8.290 nan 0.000 0.536 564 L N 2.635 124.168 121.223 0.516 0.000 2.283 564 L HA 0.470 4.813 4.340 0.004 0.000 0.281 564 L C -2.327 174.714 176.870 0.286 0.000 1.033 564 L CA -2.781 52.257 54.840 0.330 0.000 0.848 564 L CB 1.524 43.712 42.059 0.215 0.000 1.226 564 L HN -0.185 nan 8.230 nan 0.000 0.429 565 P HA 0.310 nan 4.420 nan 0.000 0.281 565 P C -1.264 175.952 177.300 -0.140 0.000 1.286 565 P CA -0.250 62.734 63.100 -0.194 0.000 0.772 565 P CB 1.301 32.507 31.700 -0.823 0.000 0.862 566 A N 4.430 127.171 122.820 -0.131 0.000 2.605 566 A HA 0.386 4.708 4.320 0.004 0.000 0.293 566 A C -0.370 176.992 177.584 -0.370 0.000 1.216 566 A CA -0.630 51.263 52.037 -0.241 0.000 0.742 566 A CB 0.670 19.552 19.000 -0.198 0.000 1.170 566 A HN 0.291 nan 8.150 nan 0.000 0.443 567 V N 2.869 122.406 119.914 -0.627 0.000 2.479 567 V HA 0.236 4.358 4.120 0.004 0.000 0.281 567 V C 1.254 176.901 176.094 -0.746 0.000 1.031 567 V CA 1.157 63.016 62.300 -0.735 0.000 1.038 567 V CB 0.948 32.144 31.823 -1.045 0.000 0.981 567 V HN 1.061 nan 8.190 nan 0.000 0.478 568 S N 1.945 117.406 115.700 -0.398 0.000 2.701 568 S HA 0.061 4.533 4.470 0.004 0.000 0.242 568 S C 0.834 175.359 174.600 -0.125 0.000 1.025 568 S CA -0.048 58.005 58.200 -0.244 0.000 1.016 568 S CB -0.101 62.995 63.200 -0.173 0.000 0.977 568 S HN 0.809 nan 8.310 nan 0.000 0.546 569 N N 1.016 119.640 118.700 -0.127 0.000 2.187 569 N HA 0.303 5.046 4.740 0.004 0.000 0.212 569 N C -0.029 175.493 175.510 0.019 0.000 1.152 569 N CA -0.298 52.718 53.050 -0.057 0.000 0.872 569 N CB -0.185 38.257 38.487 -0.075 0.000 1.025 569 N HN 0.376 nan 8.380 nan 0.000 0.514 570 M N 0.439 120.074 119.600 0.059 0.000 2.613 570 M HA 0.400 4.882 4.480 0.004 0.000 0.301 570 M C -0.609 175.823 176.300 0.219 0.000 1.205 570 M CA -0.977 54.421 55.300 0.164 0.000 0.950 570 M CB 2.243 34.977 32.600 0.223 0.000 1.585 570 M HN 0.025 nan 8.290 nan 0.000 0.490 571 L N 2.131 123.485 121.223 0.219 0.000 2.329 571 L HA 0.587 4.930 4.340 0.004 0.000 0.279 571 L C -1.538 175.477 176.870 0.241 0.000 1.014 571 L CA -0.968 53.992 54.840 0.201 0.000 0.814 571 L CB 1.423 43.546 42.059 0.106 0.000 1.257 571 L HN 0.592 nan 8.230 nan 0.000 0.424 572 L N 4.767 126.134 121.223 0.240 0.000 2.265 572 L HA 0.455 4.798 4.340 0.004 0.000 0.289 572 L C -0.490 176.419 176.870 0.065 0.000 1.033 572 L CA 0.172 55.054 54.840 0.071 0.000 0.814 572 L CB 1.347 43.455 42.059 0.081 0.000 1.203 572 L HN 0.719 nan 8.230 nan 0.000 0.423 573 E N 5.953 126.107 120.200 -0.078 0.000 2.134 573 E HA 0.503 4.855 4.350 0.004 0.000 0.278 573 E C -1.441 175.089 176.600 -0.117 0.000 0.959 573 E CA -0.480 55.886 56.400 -0.057 0.000 0.783 573 E CB 0.914 30.575 29.700 -0.065 0.000 1.095 573 E HN 0.733 nan 8.360 nan 0.000 0.399 574 I N 3.669 124.177 120.570 -0.103 0.000 2.468 574 I HA 0.304 4.477 4.170 0.004 0.000 0.285 574 I C 0.687 176.566 176.117 -0.396 0.000 1.039 574 I CA -0.640 60.471 61.300 -0.316 0.000 1.074 574 I CB 2.017 39.796 38.000 -0.368 0.000 1.228 574 I HN 0.879 nan 8.210 nan 0.000 0.436 575 G N 4.134 112.682 108.800 -0.420 0.000 2.283 575 G HA2 -0.135 3.827 3.960 0.004 0.000 0.280 575 G HA3 -0.135 3.827 3.960 0.004 0.000 0.280 575 G C 1.027 175.958 174.900 0.051 0.000 1.029 575 G CA 0.716 45.748 45.100 -0.113 0.000 0.840 575 G HN 1.584 nan 8.290 nan 0.000 0.505 576 G N -2.016 106.775 108.800 -0.014 0.000 2.225 576 G HA2 -0.237 3.725 3.960 0.004 0.000 0.254 576 G HA3 -0.237 3.725 3.960 0.004 0.000 0.254 576 G C 0.521 175.391 174.900 -0.050 0.000 0.988 576 G CA 0.528 45.632 45.100 0.007 0.000 0.625 576 G HN 1.310 nan 8.290 nan 0.000 0.527 577 L N 0.727 121.872 121.223 -0.131 0.000 2.395 577 L HA 0.568 4.911 4.340 0.004 0.000 0.269 577 L C 0.375 177.062 176.870 -0.305 0.000 1.133 577 L CA -0.344 54.321 54.840 -0.291 0.000 0.812 577 L CB 0.945 42.730 42.059 -0.456 0.000 1.125 577 L HN 0.173 nan 8.230 nan 0.000 0.452 578 E N 2.441 122.388 120.200 -0.421 0.000 2.155 578 E HA 0.337 4.689 4.350 0.004 0.000 0.264 578 E C -1.474 174.878 176.600 -0.412 0.000 0.886 578 E CA -0.362 55.873 56.400 -0.275 0.000 0.752 578 E CB 1.542 31.158 29.700 -0.140 0.000 1.133 578 E HN 0.279 nan 8.360 nan 0.000 0.414 579 F N 2.040 121.972 119.950 -0.029 0.000 2.293 579 F HA 0.090 4.619 4.527 0.004 0.000 0.370 579 F C 1.474 177.317 175.800 0.072 0.000 1.090 579 F CA -0.427 57.578 58.000 0.009 0.000 1.133 579 F CB 1.062 40.050 39.000 -0.019 0.000 1.360 579 F HN 0.416 nan 8.300 nan 0.000 0.489 580 S N 1.168 116.980 115.700 0.186 0.000 2.522 580 S HA 0.295 4.767 4.470 0.004 0.000 0.227 580 S C 0.761 175.486 174.600 0.210 0.000 0.986 580 S CA 0.192 58.490 58.200 0.163 0.000 0.929 580 S CB 0.112 63.375 63.200 0.106 0.000 0.769 580 S HN 0.463 nan 8.310 nan 0.000 0.529 581 A N 1.031 124.031 122.820 0.300 0.000 2.466 581 A HA 0.589 4.912 4.320 0.004 0.000 0.291 581 A C -0.066 177.773 177.584 0.426 0.000 1.234 581 A CA -0.655 51.594 52.037 0.354 0.000 0.752 581 A CB 0.193 19.427 19.000 0.389 0.000 1.153 581 A HN 0.988 nan 8.150 nan 0.000 0.458 582 C N 0.651 120.143 119.300 0.321 0.000 3.236 582 C HA 0.457 4.919 4.460 0.004 0.000 0.208 582 C C -2.719 172.419 174.990 0.246 0.000 1.879 582 C CA -1.876 57.304 59.018 0.269 0.000 1.262 582 C CB -0.321 27.609 27.740 0.317 0.000 2.186 582 C HN 0.554 nan 8.230 nan 0.000 0.552 583 P HA 0.219 nan 4.420 nan 0.000 0.262 583 P C -0.581 176.750 177.300 0.052 0.000 1.182 583 P CA 1.150 64.218 63.100 -0.053 0.000 0.761 583 P CB 0.238 31.875 31.700 -0.104 0.000 0.795 584 F N 0.033 119.915 119.950 -0.113 0.000 2.576 584 F HA 0.757 5.286 4.527 0.004 0.000 0.313 584 F C -0.548 175.158 175.800 -0.157 0.000 1.078 584 F CA -1.206 56.728 58.000 -0.109 0.000 0.921 584 F CB 1.675 40.480 39.000 -0.326 0.000 1.232 584 F HN 0.362 nan 8.300 nan 0.000 0.459 585 S N 0.557 116.328 115.700 0.118 0.000 2.564 585 S HA 0.956 5.429 4.470 0.004 0.000 0.274 585 S C -0.648 173.898 174.600 -0.091 0.000 1.124 585 S CA -0.182 58.025 58.200 0.010 0.000 0.869 585 S CB 1.555 64.855 63.200 0.167 0.000 1.105 585 S HN 1.386 nan 8.310 nan 0.000 0.472 586 G N 0.138 108.839 108.800 -0.166 0.000 3.359 586 G HA2 0.744 4.707 3.960 0.004 0.000 0.187 586 G HA3 0.744 4.707 3.960 0.004 0.000 0.187 586 G C -1.407 173.489 174.900 -0.005 0.000 1.294 586 G CA -0.416 44.520 45.100 -0.273 0.000 0.769 586 G HN 1.063 nan 8.290 nan 0.000 0.733 587 W N -1.672 119.633 121.300 0.008 0.000 3.062 587 W HA 0.796 5.458 4.660 0.004 0.000 0.336 587 W C -1.554 174.961 176.519 -0.006 0.000 1.224 587 W CA -2.129 55.235 57.345 0.032 0.000 1.159 587 W CB 0.515 30.044 29.460 0.114 0.000 1.454 587 W HN 0.428 nan 8.180 nan 0.000 0.569 588 Y N 2.470 122.964 120.300 0.322 0.000 2.346 588 Y HA 0.259 4.811 4.550 0.004 0.000 0.330 588 Y C 1.014 176.985 175.900 0.118 0.000 1.178 588 Y CA -0.611 57.552 58.100 0.104 0.000 1.331 588 Y CB 1.251 39.674 38.460 -0.062 0.000 1.253 588 Y HN 0.382 nan 8.280 nan 0.000 0.529 589 M N 2.416 122.158 119.600 0.238 0.000 2.216 589 M HA 0.263 4.745 4.480 0.004 0.000 0.356 589 M C 1.222 177.526 176.300 0.007 0.000 1.205 589 M CA 0.233 55.612 55.300 0.133 0.000 1.122 589 M CB 1.066 33.719 32.600 0.089 0.000 1.571 589 M HN 0.909 nan 8.290 nan 0.000 0.464 590 G N 1.057 109.824 108.800 -0.056 0.000 2.442 590 G HA2 -0.250 3.712 3.960 0.004 0.000 0.219 590 G HA3 -0.250 3.712 3.960 0.004 0.000 0.219 590 G C 1.177 175.927 174.900 -0.249 0.000 1.141 590 G CA 1.474 46.454 45.100 -0.201 0.000 0.763 590 G HN 0.882 nan 8.290 nan 0.000 0.554 591 T N -0.708 113.736 114.554 -0.185 0.000 2.929 591 T HA -0.035 4.318 4.350 0.004 0.000 0.271 591 T C 1.907 176.449 174.700 -0.262 0.000 1.085 591 T CA 1.571 63.521 62.100 -0.250 0.000 1.125 591 T CB -0.249 68.432 68.868 -0.312 0.000 0.874 591 T HN 0.527 nan 8.240 nan 0.000 0.494 592 E N 0.978 121.042 120.200 -0.227 0.000 2.077 592 E HA -0.031 4.321 4.350 0.004 0.000 0.193 592 E C 2.066 178.379 176.600 -0.478 0.000 0.989 592 E CA 1.337 57.608 56.400 -0.215 0.000 0.800 592 E CB -0.321 29.402 29.700 0.038 0.000 0.746 592 E HN 0.599 nan 8.360 nan 0.000 0.452 593 I N 0.393 120.505 120.570 -0.765 0.000 2.296 593 I HA -0.061 4.112 4.170 0.004 0.000 0.242 593 I C 2.588 178.145 176.117 -0.932 0.000 1.087 593 I CA 1.011 61.579 61.300 -1.221 0.000 1.393 593 I CB -0.450 36.657 38.000 -1.488 0.000 1.093 593 I HN 0.097 nan 8.210 nan 0.000 0.421 594 G N 0.451 108.931 108.800 -0.533 0.000 2.422 594 G HA2 -0.091 3.872 3.960 0.004 0.000 0.218 594 G HA3 -0.091 3.872 3.960 0.004 0.000 0.218 594 G C 1.589 176.427 174.900 -0.104 0.000 1.140 594 G CA 0.842 45.821 45.100 -0.201 0.000 0.775 594 G HN 0.215 nan 8.290 nan 0.000 0.545 595 V N 0.010 119.815 119.914 -0.182 0.000 2.484 595 V HA 0.109 4.232 4.120 0.004 0.000 0.236 595 V C 2.548 178.576 176.094 -0.111 0.000 1.062 595 V CA 1.436 63.660 62.300 -0.125 0.000 1.081 595 V CB -0.335 31.388 31.823 -0.166 0.000 0.751 595 V HN 0.319 nan 8.190 nan 0.000 0.484 596 R N 0.588 120.988 120.500 -0.166 0.000 2.056 596 R HA -0.116 4.226 4.340 0.004 0.000 0.227 596 R C 2.197 178.438 176.300 -0.098 0.000 1.149 596 R CA 1.992 58.016 56.100 -0.125 0.000 0.937 596 R CB -0.337 29.882 30.300 -0.136 0.000 0.835 596 R HN 0.466 nan 8.270 nan 0.000 0.430 597 N N -0.162 118.386 118.700 -0.252 0.000 2.188 597 N HA -0.162 4.580 4.740 0.004 0.000 0.184 597 N C 1.612 177.151 175.510 0.048 0.000 1.018 597 N CA 1.432 54.338 53.050 -0.240 0.000 0.858 597 N CB -0.316 37.630 38.487 -0.901 0.000 0.989 597 N HN 0.444 nan 8.380 nan 0.000 0.426 598 Y N -0.966 119.260 120.300 -0.124 0.000 2.397 598 Y HA 0.042 4.594 4.550 0.004 0.000 0.292 598 Y C 1.752 177.704 175.900 0.086 0.000 1.115 598 Y CA 0.161 58.271 58.100 0.017 0.000 1.208 598 Y CB 0.376 38.817 38.460 -0.031 0.000 1.046 598 Y HN 0.069 nan 8.280 nan 0.000 0.552 599 C N -1.037 118.374 119.300 0.185 0.000 3.403 599 C HA 0.178 4.640 4.460 0.004 0.000 0.317 599 C C 0.138 175.175 174.990 0.077 0.000 1.346 599 C CA -0.705 58.389 59.018 0.126 0.000 1.743 599 C CB -0.543 27.249 27.740 0.087 0.000 2.308 599 C HN 0.221 nan 8.230 nan 0.000 0.675 600 D N 2.161 122.598 120.400 0.062 0.000 2.472 600 D HA 0.009 4.651 4.640 0.004 0.000 0.237 600 D C 1.019 177.357 176.300 0.064 0.000 1.141 600 D CA 0.493 54.518 54.000 0.042 0.000 0.875 600 D CB 0.518 41.338 40.800 0.033 0.000 1.192 600 D HN 0.239 nan 8.370 nan 0.000 0.450 601 N N 0.336 119.062 118.700 0.044 0.000 2.289 601 N HA -0.134 4.608 4.740 0.004 0.000 0.184 601 N C 1.196 176.731 175.510 0.042 0.000 1.016 601 N CA 0.694 53.772 53.050 0.046 0.000 0.872 601 N CB -0.042 38.466 38.487 0.034 0.000 0.973 601 N HN 0.361 nan 8.380 nan 0.000 0.433 602 S N -0.435 115.288 115.700 0.037 0.000 2.634 602 S HA 0.279 4.752 4.470 0.004 0.000 0.221 602 S C 0.975 175.596 174.600 0.035 0.000 0.952 602 S CA -0.389 57.829 58.200 0.031 0.000 0.930 602 S CB 0.682 63.900 63.200 0.029 0.000 0.780 602 S HN 0.010 nan 8.310 nan 0.000 0.498 603 R N 0.134 120.669 120.500 0.059 0.000 3.066 603 R HA 0.402 4.745 4.340 0.004 0.000 0.143 603 R C 0.563 176.902 176.300 0.066 0.000 1.187 603 R CA -0.578 55.574 56.100 0.086 0.000 0.722 603 R CB -0.954 29.455 30.300 0.181 0.000 1.366 603 R HN 0.270 nan 8.270 nan 0.000 0.421 604 Y N 1.544 121.960 120.300 0.193 0.000 2.509 604 Y HA 0.017 4.570 4.550 0.004 0.000 0.293 604 Y C 0.689 176.661 175.900 0.119 0.000 1.133 604 Y CA 1.117 59.326 58.100 0.182 0.000 1.283 604 Y CB -0.141 38.494 38.460 0.292 0.000 1.001 604 Y HN 0.548 nan 8.280 nan 0.000 0.555 605 N N 0.991 119.835 118.700 0.241 0.000 2.714 605 N HA -0.216 4.527 4.740 0.004 0.000 0.253 605 N C 0.435 176.031 175.510 0.144 0.000 1.024 605 N CA 0.387 53.529 53.050 0.153 0.000 0.726 605 N CB -1.032 37.515 38.487 0.100 0.000 0.908 605 N HN 0.620 nan 8.380 nan 0.000 0.542 606 I N -2.853 117.809 120.570 0.153 0.000 3.883 606 I HA 0.066 4.238 4.170 0.004 0.000 0.326 606 I C 1.848 178.033 176.117 0.113 0.000 1.283 606 I CA -0.376 60.984 61.300 0.100 0.000 1.161 606 I CB -0.046 37.971 38.000 0.028 0.000 1.012 606 I HN 0.196 nan 8.210 nan 0.000 0.421 607 L N 1.194 122.509 121.223 0.152 0.000 2.013 607 L HA -0.191 4.151 4.340 0.004 0.000 0.212 607 L C 2.739 179.773 176.870 0.273 0.000 1.073 607 L CA 1.840 56.804 54.840 0.207 0.000 0.753 607 L CB -0.457 41.713 42.059 0.185 0.000 0.890 607 L HN 0.382 nan 8.230 nan 0.000 0.432 608 E N -0.387 119.955 120.200 0.236 0.000 2.031 608 E HA -0.295 4.058 4.350 0.004 0.000 0.193 608 E C 2.027 178.635 176.600 0.013 0.000 0.994 608 E CA 1.431 57.920 56.400 0.149 0.000 0.800 608 E CB -0.078 29.677 29.700 0.092 0.000 0.752 608 E HN 0.471 nan 8.360 nan 0.000 0.447 609 E N 0.611 120.814 120.200 0.005 0.000 2.085 609 E HA -0.186 4.166 4.350 0.004 0.000 0.194 609 E C 2.149 178.691 176.600 -0.097 0.000 0.994 609 E CA 1.264 57.626 56.400 -0.063 0.000 0.801 609 E CB 0.168 29.837 29.700 -0.051 0.000 0.743 609 E HN 0.020 nan 8.360 nan 0.000 0.453 610 V N 1.004 120.912 119.914 -0.009 0.000 2.307 610 V HA -0.232 3.890 4.120 0.004 0.000 0.245 610 V C 2.430 178.535 176.094 0.019 0.000 1.045 610 V CA 1.774 64.102 62.300 0.047 0.000 1.024 610 V CB -0.703 31.239 31.823 0.199 0.000 0.651 610 V HN 0.446 nan 8.190 nan 0.000 0.449 611 A N -0.684 122.182 122.820 0.076 0.000 1.972 611 A HA -0.205 4.117 4.320 0.004 0.000 0.219 611 A C 2.302 179.802 177.584 -0.141 0.000 1.169 611 A CA 1.699 53.772 52.037 0.060 0.000 0.635 611 A CB -0.391 18.752 19.000 0.239 0.000 0.810 611 A HN 0.511 nan 8.150 nan 0.000 0.446 612 K N -0.222 120.052 120.400 -0.210 0.000 2.002 612 K HA -0.136 4.187 4.320 0.004 0.000 0.209 612 K C 1.888 178.275 176.600 -0.354 0.000 1.048 612 K CA 1.426 57.549 56.287 -0.273 0.000 0.930 612 K CB -0.158 32.194 32.500 -0.246 0.000 0.714 612 K HN 0.214 nan 8.250 nan 0.000 0.438 613 K N 0.482 120.578 120.400 -0.507 0.000 2.209 613 K HA -0.079 4.244 4.320 0.004 0.000 0.204 613 K C 1.887 177.975 176.600 -0.853 0.000 1.048 613 K CA 1.237 56.974 56.287 -0.916 0.000 0.940 613 K CB -0.116 31.410 32.500 -1.624 0.000 0.729 613 K HN 0.277 nan 8.250 nan 0.000 0.451 614 M N 0.107 119.425 119.600 -0.471 0.000 2.558 614 M HA -0.072 4.410 4.480 0.004 0.000 0.255 614 M C -0.275 175.921 176.300 -0.175 0.000 1.113 614 M CA 0.352 55.505 55.300 -0.245 0.000 1.097 614 M CB -0.210 32.346 32.600 -0.072 0.000 1.426 614 M HN 0.051 nan 8.290 nan 0.000 0.488 615 D N 1.492 121.768 120.400 -0.206 0.000 2.699 615 D HA -0.154 4.488 4.640 0.004 0.000 0.239 615 D C -0.875 175.366 176.300 -0.098 0.000 1.136 615 D CA 0.354 54.260 54.000 -0.156 0.000 0.668 615 D CB -0.907 39.814 40.800 -0.132 0.000 1.060 615 D HN 0.285 nan 8.370 nan 0.000 0.429 616 L N 0.079 121.249 121.223 -0.089 0.000 2.436 616 L HA 0.264 4.607 4.340 0.004 0.000 0.265 616 L C 1.076 177.885 176.870 -0.101 0.000 1.168 616 L CA -0.578 54.245 54.840 -0.028 0.000 0.815 616 L CB 0.475 42.583 42.059 0.082 0.000 1.109 616 L HN 0.106 nan 8.230 nan 0.000 0.462 617 D N 2.497 122.875 120.400 -0.038 0.000 2.342 617 D HA 0.073 4.715 4.640 0.004 0.000 0.260 617 D C 0.353 176.551 176.300 -0.170 0.000 1.278 617 D CA 0.358 54.316 54.000 -0.071 0.000 0.910 617 D CB 0.824 41.629 40.800 0.008 0.000 1.079 617 D HN 0.380 nan 8.370 nan 0.000 0.496 618 M N 2.942 122.296 119.600 -0.410 0.000 2.383 618 M HA 0.157 4.639 4.480 0.004 0.000 0.247 618 M C 1.669 177.758 176.300 -0.351 0.000 1.117 618 M CA -0.185 54.591 55.300 -0.873 0.000 0.995 618 M CB 0.567 32.466 32.600 -1.169 0.000 1.480 618 M HN 0.170 nan 8.290 nan 0.000 0.485 619 R N 1.827 122.245 120.500 -0.137 0.000 2.115 619 R HA -0.018 4.325 4.340 0.004 0.000 0.230 619 R C 0.183 176.520 176.300 0.063 0.000 1.111 619 R CA 0.913 56.992 56.100 -0.035 0.000 0.976 619 R CB 0.019 30.302 30.300 -0.029 0.000 0.870 619 R HN 0.335 nan 8.270 nan 0.000 0.445 620 K N -0.675 119.807 120.400 0.137 0.000 2.468 620 K HA 0.232 4.555 4.320 0.004 0.000 0.252 620 K C 0.308 177.084 176.600 0.293 0.000 0.932 620 K CA -0.436 55.959 56.287 0.180 0.000 0.794 620 K CB 1.902 34.466 32.500 0.107 0.000 1.241 620 K HN -0.158 nan 8.250 nan 0.000 0.428 621 T N -1.773 112.913 114.554 0.221 0.000 2.849 621 T HA -0.227 4.125 4.350 0.004 0.000 0.270 621 T C 1.812 176.538 174.700 0.043 0.000 1.066 621 T CA 1.769 63.924 62.100 0.092 0.000 1.130 621 T CB -0.507 68.359 68.868 -0.003 0.000 0.864 621 T HN 0.664 nan 8.240 nan 0.000 0.481 622 S N 2.001 117.745 115.700 0.074 0.000 2.547 622 S HA -0.057 4.416 4.470 0.004 0.000 0.235 622 S C 2.096 176.739 174.600 0.070 0.000 0.980 622 S CA 0.749 58.979 58.200 0.051 0.000 0.941 622 S CB -0.883 62.344 63.200 0.045 0.000 0.763 622 S HN 0.775 nan 8.310 nan 0.000 0.532 623 S N 1.914 117.691 115.700 0.127 0.000 2.515 623 S HA 0.155 4.627 4.470 0.004 0.000 0.231 623 S C 1.012 175.684 174.600 0.121 0.000 0.987 623 S CA 0.407 58.693 58.200 0.142 0.000 0.936 623 S CB -1.057 62.270 63.200 0.212 0.000 0.766 623 S HN 0.662 nan 8.310 nan 0.000 0.528 624 L N 0.678 121.934 121.223 0.055 0.000 3.717 624 L HA -0.186 4.157 4.340 0.004 0.000 0.414 624 L C 1.678 178.555 176.870 0.013 0.000 1.228 624 L CA 0.740 55.564 54.840 -0.027 0.000 0.918 624 L CB -2.539 39.518 42.059 -0.003 0.000 1.865 624 L HN 0.755 nan 8.230 nan 0.000 0.922 625 W N 0.195 121.512 121.300 0.028 0.000 2.358 625 W HA -0.164 4.498 4.660 0.004 0.000 0.303 625 W C 1.747 178.290 176.519 0.039 0.000 1.208 625 W CA 1.404 58.767 57.345 0.030 0.000 1.274 625 W CB -0.703 28.767 29.460 0.016 0.000 1.138 625 W HN 0.257 nan 8.180 nan 0.000 0.515 626 K N 1.069 121.042 120.400 -0.712 0.000 2.032 626 K HA -0.189 4.134 4.320 0.004 0.000 0.209 626 K C 1.513 177.997 176.600 -0.192 0.000 1.048 626 K CA 2.523 58.431 56.287 -0.632 0.000 0.927 626 K CB -0.418 31.541 32.500 -0.901 0.000 0.712 626 K HN 0.100 nan 8.250 nan 0.000 0.441 627 D N 0.556 120.861 120.400 -0.159 0.000 2.117 627 D HA -0.137 4.506 4.640 0.004 0.000 0.198 627 D C 2.007 178.326 176.300 0.033 0.000 0.982 627 D CA 0.970 54.938 54.000 -0.053 0.000 0.828 627 D CB -0.049 40.722 40.800 -0.048 0.000 0.967 627 D HN 0.205 nan 8.370 nan 0.000 0.464 628 Q N 0.155 120.000 119.800 0.075 0.000 2.050 628 Q HA -0.108 4.235 4.340 0.004 0.000 0.202 628 Q C 2.302 178.413 176.000 0.184 0.000 0.980 628 Q CA 1.369 57.255 55.803 0.138 0.000 0.840 628 Q CB -0.192 28.644 28.738 0.164 0.000 0.898 628 Q HN 0.321 nan 8.270 nan 0.000 0.424 629 A N 0.776 123.720 122.820 0.207 0.000 1.933 629 A HA -0.178 4.145 4.320 0.004 0.000 0.218 629 A C 2.034 179.751 177.584 0.222 0.000 1.175 629 A CA 1.047 53.235 52.037 0.252 0.000 0.628 629 A CB -0.606 18.566 19.000 0.286 0.000 0.814 629 A HN 0.330 nan 8.150 nan 0.000 0.444 630 L N 0.016 121.324 121.223 0.140 0.000 2.012 630 L HA -0.146 4.197 4.340 0.004 0.000 0.210 630 L C 2.450 179.387 176.870 0.111 0.000 1.073 630 L CA 2.005 56.907 54.840 0.103 0.000 0.748 630 L CB -0.540 41.535 42.059 0.028 0.000 0.891 630 L HN 0.178 nan 8.230 nan 0.000 0.431 631 V N -0.299 119.682 119.914 0.112 0.000 2.295 631 V HA -0.250 3.872 4.120 0.004 0.000 0.246 631 V C 2.624 178.807 176.094 0.148 0.000 1.049 631 V CA 1.812 64.181 62.300 0.115 0.000 1.024 631 V CB -0.735 31.155 31.823 0.112 0.000 0.648 631 V HN 0.457 nan 8.190 nan 0.000 0.447 632 E N -0.040 120.295 120.200 0.225 0.000 2.110 632 E HA -0.161 4.191 4.350 0.004 0.000 0.193 632 E C 2.137 178.893 176.600 0.260 0.000 0.988 632 E CA 1.298 57.890 56.400 0.320 0.000 0.804 632 E CB -0.332 29.645 29.700 0.461 0.000 0.745 632 E HN 0.589 nan 8.360 nan 0.000 0.458 633 I N 1.557 122.300 120.570 0.289 0.000 2.286 633 I HA -0.242 3.931 4.170 0.004 0.000 0.248 633 I C 2.099 178.302 176.117 0.143 0.000 1.115 633 I CA 0.823 62.312 61.300 0.315 0.000 1.392 633 I CB -0.211 38.025 38.000 0.394 0.000 1.065 633 I HN 0.056 nan 8.210 nan 0.000 0.418 634 N N 0.647 119.402 118.700 0.092 0.000 2.300 634 N HA -0.026 4.717 4.740 0.004 0.000 0.179 634 N C 1.987 177.492 175.510 -0.010 0.000 1.016 634 N CA 1.082 54.145 53.050 0.022 0.000 0.876 634 N CB 0.103 38.597 38.487 0.012 0.000 0.979 634 N HN 0.333 nan 8.380 nan 0.000 0.432 635 I N 1.405 121.958 120.570 -0.028 0.000 2.226 635 I HA -0.243 3.930 4.170 0.004 0.000 0.245 635 I C 2.418 178.417 176.117 -0.196 0.000 1.100 635 I CA 0.867 62.093 61.300 -0.124 0.000 1.374 635 I CB -0.191 37.686 38.000 -0.204 0.000 1.057 635 I HN 0.049 nan 8.210 nan 0.000 0.413 636 A N 0.168 122.828 122.820 -0.267 0.000 1.902 636 A HA -0.167 4.155 4.320 0.004 0.000 0.217 636 A C 2.427 179.982 177.584 -0.047 0.000 1.181 636 A CA 1.817 53.662 52.037 -0.320 0.000 0.623 636 A CB -0.991 17.518 19.000 -0.818 0.000 0.818 636 A HN 0.240 nan 8.150 nan 0.000 0.443 637 V N -0.050 119.864 119.914 0.001 0.000 2.295 637 V HA -0.260 3.863 4.120 0.004 0.000 0.246 637 V C 2.596 178.708 176.094 0.030 0.000 1.049 637 V CA 2.065 64.388 62.300 0.038 0.000 1.024 637 V CB -0.720 31.040 31.823 -0.106 0.000 0.648 637 V HN 0.567 nan 8.190 nan 0.000 0.447 638 L N -1.475 119.741 121.223 -0.011 0.000 2.027 638 L HA -0.200 4.143 4.340 0.004 0.000 0.206 638 L C 2.486 179.411 176.870 0.092 0.000 1.074 638 L CA 1.971 56.822 54.840 0.019 0.000 0.745 638 L CB -0.771 41.294 42.059 0.010 0.000 0.898 638 L HN 0.391 nan 8.230 nan 0.000 0.433 639 Y N 0.671 120.932 120.300 -0.065 0.000 2.114 639 Y HA -0.316 4.236 4.550 0.004 0.000 0.282 639 Y C 2.746 178.642 175.900 -0.007 0.000 1.165 639 Y CA 1.770 59.823 58.100 -0.078 0.000 1.148 639 Y CB -0.349 37.997 38.460 -0.190 0.000 0.972 639 Y HN 0.093 nan 8.280 nan 0.000 0.504 640 S N 0.031 115.726 115.700 -0.009 0.000 2.345 640 S HA -0.156 4.317 4.470 0.004 0.000 0.220 640 S C 1.800 176.394 174.600 -0.009 0.000 1.031 640 S CA 1.397 59.567 58.200 -0.050 0.000 0.996 640 S CB -0.788 62.489 63.200 0.128 0.000 0.882 640 S HN 0.416 nan 8.310 nan 0.000 0.445 641 F N 2.067 121.970 119.950 -0.078 0.000 2.069 641 F HA -0.150 4.379 4.527 0.004 0.000 0.298 641 F C 2.712 178.461 175.800 -0.086 0.000 1.113 641 F CA 1.297 59.269 58.000 -0.047 0.000 1.214 641 F CB -0.904 38.095 39.000 -0.002 0.000 0.978 641 F HN 0.213 nan 8.300 nan 0.000 0.474 642 Q N -0.493 119.355 119.800 0.081 0.000 2.061 642 Q HA -0.198 4.144 4.340 0.004 0.000 0.204 642 Q C 2.364 178.291 176.000 -0.120 0.000 0.984 642 Q CA 2.103 57.893 55.803 -0.022 0.000 0.846 642 Q CB -0.449 28.278 28.738 -0.018 0.000 0.902 642 Q HN 0.288 nan 8.270 nan 0.000 0.421 643 S N 0.995 116.543 115.700 -0.253 0.000 2.382 643 S HA -0.135 4.338 4.470 0.004 0.000 0.228 643 S C 1.052 175.540 174.600 -0.186 0.000 1.027 643 S CA 1.347 59.368 58.200 -0.298 0.000 0.991 643 S CB -0.147 62.740 63.200 -0.521 0.000 0.823 643 S HN 0.337 nan 8.310 nan 0.000 0.469 644 D N 0.630 120.928 120.400 -0.170 0.000 2.340 644 D HA 0.124 4.766 4.640 0.004 0.000 0.220 644 D C 0.117 176.347 176.300 -0.116 0.000 1.039 644 D CA 0.174 54.088 54.000 -0.144 0.000 0.866 644 D CB -0.067 40.624 40.800 -0.181 0.000 0.913 644 D HN 0.325 nan 8.370 nan 0.000 0.523 645 K N -0.561 119.782 120.400 -0.095 0.000 3.117 645 K HA -0.134 4.189 4.320 0.004 0.000 0.269 645 K C -0.808 175.753 176.600 -0.064 0.000 1.098 645 K CA 0.092 56.337 56.287 -0.071 0.000 0.785 645 K CB -1.779 30.681 32.500 -0.067 0.000 1.242 645 K HN 0.033 nan 8.250 nan 0.000 0.491 646 V N 1.419 121.299 119.914 -0.057 0.000 2.398 646 V HA 0.130 4.253 4.120 0.004 0.000 0.286 646 V C 0.816 176.981 176.094 0.117 0.000 1.026 646 V CA -0.610 61.677 62.300 -0.023 0.000 0.868 646 V CB 1.829 33.535 31.823 -0.195 0.000 0.982 646 V HN 0.223 nan 8.190 nan 0.000 0.443 647 T N 6.660 121.251 114.554 0.061 0.000 2.905 647 T HA 0.350 4.702 4.350 0.004 0.000 0.299 647 T C -0.229 174.570 174.700 0.166 0.000 1.024 647 T CA 0.941 63.019 62.100 -0.037 0.000 1.151 647 T CB 0.018 68.712 68.868 -0.291 0.000 0.987 647 T HN 0.558 nan 8.240 nan 0.000 0.535 648 I N 2.382 122.999 120.570 0.078 0.000 2.908 648 I HA 0.590 4.763 4.170 0.004 0.000 0.300 648 I C -1.493 174.687 176.117 0.103 0.000 1.385 648 I CA -0.980 60.411 61.300 0.151 0.000 1.004 648 I CB 1.993 40.023 38.000 0.050 0.000 1.309 648 I HN 0.431 nan 8.210 nan 0.000 0.449 649 V N 4.938 124.968 119.914 0.195 0.000 2.656 649 V HA 0.477 4.599 4.120 0.004 0.000 0.307 649 V C -1.117 175.045 176.094 0.114 0.000 1.051 649 V CA -0.294 62.108 62.300 0.171 0.000 0.893 649 V CB 2.211 34.214 31.823 0.300 0.000 0.999 649 V HN 0.861 nan 8.190 nan 0.000 0.426 650 D N 3.855 124.302 120.400 0.078 0.000 2.329 650 D HA 0.183 4.825 4.640 0.004 0.000 0.246 650 D C 1.216 177.534 176.300 0.029 0.000 1.111 650 D CA 0.098 54.131 54.000 0.055 0.000 0.941 650 D CB 0.543 41.354 40.800 0.020 0.000 1.169 650 D HN 0.733 nan 8.370 nan 0.000 0.441 651 H N 0.362 119.367 119.070 -0.110 0.000 2.491 651 H HA -0.128 4.431 4.556 0.004 0.000 0.290 651 H C 0.889 176.110 175.328 -0.179 0.000 1.050 651 H CA 1.243 57.190 56.048 -0.168 0.000 1.309 651 H CB -0.532 29.082 29.762 -0.247 0.000 1.392 651 H HN 0.540 nan 8.280 nan 0.000 0.554 652 H N 0.630 119.507 119.070 -0.322 0.000 2.333 652 H HA -0.057 4.502 4.556 0.004 0.000 0.302 652 H C 2.442 177.749 175.328 -0.035 0.000 1.075 652 H CA 1.342 57.290 56.048 -0.166 0.000 1.348 652 H CB -0.143 29.495 29.762 -0.207 0.000 1.393 652 H HN 0.402 nan 8.280 nan 0.000 0.509 653 S N 0.669 116.425 115.700 0.093 0.000 2.356 653 S HA -0.122 4.350 4.470 0.004 0.000 0.223 653 S C 2.435 177.106 174.600 0.119 0.000 1.032 653 S CA 1.193 59.451 58.200 0.096 0.000 1.005 653 S CB -0.294 62.956 63.200 0.083 0.000 0.867 653 S HN 0.459 nan 8.310 nan 0.000 0.449 654 A N 0.861 123.754 122.820 0.121 0.000 1.902 654 A HA -0.073 4.249 4.320 0.004 0.000 0.217 654 A C 2.496 180.183 177.584 0.170 0.000 1.181 654 A CA 2.401 54.530 52.037 0.153 0.000 0.623 654 A CB -1.625 17.458 19.000 0.139 0.000 0.818 654 A HN 0.799 nan 8.150 nan 0.000 0.443 655 T N -2.215 112.422 114.554 0.138 0.000 2.857 655 T HA -0.114 4.238 4.350 0.004 0.000 0.266 655 T C 1.739 176.568 174.700 0.215 0.000 1.048 655 T CA 1.400 63.606 62.100 0.176 0.000 1.139 655 T CB -0.302 68.635 68.868 0.115 0.000 0.874 655 T HN 0.619 nan 8.240 nan 0.000 0.455 656 E N 1.185 121.483 120.200 0.163 0.000 2.051 656 E HA -0.146 4.206 4.350 0.004 0.000 0.192 656 E C 2.334 179.018 176.600 0.140 0.000 0.991 656 E CA 1.377 57.860 56.400 0.139 0.000 0.799 656 E CB -0.269 29.495 29.700 0.107 0.000 0.748 656 E HN 0.528 nan 8.360 nan 0.000 0.449 657 S N 0.092 115.885 115.700 0.154 0.000 2.368 657 S HA -0.152 4.321 4.470 0.004 0.000 0.225 657 S C 1.501 176.212 174.600 0.185 0.000 1.030 657 S CA 1.116 59.406 58.200 0.151 0.000 0.999 657 S CB -0.444 62.850 63.200 0.157 0.000 0.844 657 S HN 0.401 nan 8.310 nan 0.000 0.459 658 F N 2.241 122.259 119.950 0.113 0.000 2.171 658 F HA -0.093 4.436 4.527 0.004 0.000 0.300 658 F C 1.834 177.734 175.800 0.165 0.000 1.090 658 F CA 1.049 59.136 58.000 0.145 0.000 1.293 658 F CB -0.207 38.860 39.000 0.111 0.000 1.013 658 F HN 0.099 nan 8.300 nan 0.000 0.486 659 I N 0.616 121.232 120.570 0.077 0.000 2.252 659 I HA -0.264 3.909 4.170 0.004 0.000 0.245 659 I C 2.229 178.296 176.117 -0.083 0.000 1.102 659 I CA 1.421 62.709 61.300 -0.020 0.000 1.385 659 I CB -1.173 36.886 38.000 0.097 0.000 1.064 659 I HN 0.211 nan 8.210 nan 0.000 0.414 660 K N -0.378 120.013 120.400 -0.015 0.000 2.057 660 K HA -0.256 4.066 4.320 0.004 0.000 0.207 660 K C 2.174 178.752 176.600 -0.036 0.000 1.049 660 K CA 1.652 57.933 56.287 -0.011 0.000 0.931 660 K CB -0.406 32.114 32.500 0.032 0.000 0.714 660 K HN 0.319 nan 8.250 nan 0.000 0.440 661 H N 1.017 120.002 119.070 -0.142 0.000 2.290 661 H HA -0.102 4.456 4.556 0.004 0.000 0.298 661 H C 2.078 177.264 175.328 -0.237 0.000 1.087 661 H CA 2.171 58.118 56.048 -0.168 0.000 1.291 661 H CB -0.138 29.514 29.762 -0.183 0.000 1.369 661 H HN 0.065 nan 8.280 nan 0.000 0.492 662 M N 0.245 119.503 119.600 -0.569 0.000 2.082 662 M HA -0.210 4.272 4.480 0.004 0.000 0.258 662 M C 1.899 178.119 176.300 -0.133 0.000 1.069 662 M CA 2.279 57.296 55.300 -0.471 0.000 1.102 662 M CB -0.108 32.205 32.600 -0.478 0.000 1.336 662 M HN 0.504 nan 8.290 nan 0.000 0.404 663 E N -0.246 119.881 120.200 -0.123 0.000 2.106 663 E HA -0.221 4.131 4.350 0.004 0.000 0.192 663 E C 1.656 178.245 176.600 -0.018 0.000 0.984 663 E CA 1.378 57.747 56.400 -0.053 0.000 0.806 663 E CB -0.321 29.335 29.700 -0.073 0.000 0.750 663 E HN 0.571 nan 8.360 nan 0.000 0.458 664 N N 1.022 119.676 118.700 -0.076 0.000 2.142 664 N HA -0.173 4.569 4.740 0.004 0.000 0.186 664 N C 1.676 177.139 175.510 -0.078 0.000 1.023 664 N CA 1.109 54.122 53.050 -0.060 0.000 0.852 664 N CB 0.117 38.572 38.487 -0.054 0.000 0.998 664 N HN 0.062 nan 8.380 nan 0.000 0.424 665 E N -0.477 119.607 120.200 -0.193 0.000 2.077 665 E HA -0.195 4.158 4.350 0.004 0.000 0.193 665 E C 1.807 178.336 176.600 -0.119 0.000 0.989 665 E CA 0.961 57.230 56.400 -0.217 0.000 0.800 665 E CB -0.485 28.965 29.700 -0.417 0.000 0.746 665 E HN 0.556 nan 8.360 nan 0.000 0.452 666 Y N 1.018 121.244 120.300 -0.123 0.000 2.128 666 Y HA -0.192 4.360 4.550 0.004 0.000 0.284 666 Y C 2.745 178.622 175.900 -0.038 0.000 1.154 666 Y CA 1.669 59.736 58.100 -0.054 0.000 1.149 666 Y CB -0.201 38.235 38.460 -0.040 0.000 0.976 666 Y HN -0.044 nan 8.280 nan 0.000 0.505 667 R N -0.747 119.817 120.500 0.106 0.000 2.062 667 R HA -0.171 4.172 4.340 0.004 0.000 0.231 667 R C 2.480 178.793 176.300 0.021 0.000 1.136 667 R CA 1.858 57.988 56.100 0.051 0.000 0.948 667 R CB -0.749 29.567 30.300 0.026 0.000 0.845 667 R HN 0.587 nan 8.270 nan 0.000 0.430 668 C N -1.514 117.788 119.300 0.003 0.000 2.512 668 C HA 0.264 4.726 4.460 0.004 0.000 0.276 668 C C 2.222 177.203 174.990 -0.014 0.000 1.368 668 C CA 0.010 59.028 59.018 -0.000 0.000 1.755 668 C CB -0.280 27.468 27.740 0.013 0.000 2.008 668 C HN 0.346 nan 8.230 nan 0.000 0.511 669 R N 0.167 120.641 120.500 -0.044 0.000 2.344 669 R HA 0.308 4.650 4.340 0.004 0.000 0.209 669 R C 1.644 177.895 176.300 -0.083 0.000 0.886 669 R CA 0.895 56.955 56.100 -0.067 0.000 1.040 669 R CB 0.365 30.600 30.300 -0.108 0.000 1.114 669 R HN 0.673 nan 8.270 nan 0.000 0.547 670 G N -0.220 108.530 108.800 -0.083 0.000 2.157 670 G HA2 -0.175 3.788 3.960 0.004 0.000 0.239 670 G HA3 -0.175 3.788 3.960 0.004 0.000 0.239 670 G C 0.115 174.881 174.900 -0.223 0.000 0.982 670 G CA 0.023 45.077 45.100 -0.077 0.000 0.650 670 G HN 0.774 nan 8.290 nan 0.000 0.527 671 G N -2.399 106.142 108.800 -0.431 0.000 2.313 671 G HA2 0.546 4.509 3.960 0.004 0.000 0.296 671 G HA3 0.546 4.509 3.960 0.004 0.000 0.296 671 G C -0.953 173.593 174.900 -0.590 0.000 1.356 671 G CA 0.362 44.984 45.100 -0.796 0.000 0.833 671 G HN 1.762 nan 8.290 nan 0.000 0.552 672 C N 2.296 121.294 119.300 -0.503 0.000 3.309 672 C HA 0.590 5.052 4.460 0.004 0.000 0.335 672 C C -2.519 172.385 174.990 -0.142 0.000 1.018 672 C CA -1.197 57.684 59.018 -0.229 0.000 1.326 672 C CB 0.270 27.920 27.740 -0.151 0.000 1.752 672 C HN 0.654 nan 8.230 nan 0.000 0.567 673 P HA 0.379 nan 4.420 nan 0.000 0.265 673 P C -0.496 176.700 177.300 -0.173 0.000 1.193 673 P CA 0.748 63.493 63.100 -0.592 0.000 0.765 673 P CB 0.978 32.064 31.700 -1.024 0.000 0.823 674 A N 2.207 124.994 122.820 -0.056 0.000 2.520 674 A HA 0.435 4.757 4.320 0.004 0.000 0.298 674 A C -1.184 176.449 177.584 0.082 0.000 1.051 674 A CA -0.531 51.557 52.037 0.084 0.000 0.690 674 A CB 1.359 20.530 19.000 0.284 0.000 1.281 674 A HN 0.442 nan 8.150 nan 0.000 0.402 675 D N 1.761 122.201 120.400 0.066 0.000 2.454 675 D HA 0.164 4.806 4.640 0.004 0.000 0.225 675 D C 0.723 177.170 176.300 0.245 0.000 1.081 675 D CA -0.508 53.567 54.000 0.124 0.000 0.864 675 D CB 0.375 41.184 40.800 0.015 0.000 1.040 675 D HN 0.592 nan 8.370 nan 0.000 0.517 676 W N 3.967 125.311 121.300 0.074 0.000 2.338 676 W HA -0.248 4.414 4.660 0.004 0.000 0.304 676 W C 1.669 178.235 176.519 0.079 0.000 1.212 676 W CA 1.086 58.465 57.345 0.056 0.000 1.264 676 W CB 0.085 29.554 29.460 0.015 0.000 1.142 676 W HN 0.296 nan 8.180 nan 0.000 0.512 677 V N -0.170 120.086 119.914 0.570 0.000 2.380 677 V HA -0.337 3.785 4.120 0.004 0.000 0.251 677 V C 1.545 177.768 176.094 0.215 0.000 1.063 677 V CA 2.239 64.805 62.300 0.442 0.000 1.055 677 V CB -0.946 31.134 31.823 0.428 0.000 0.657 677 V HN 0.334 nan 8.190 nan 0.000 0.455 678 W N -1.633 119.676 121.300 0.014 0.000 2.640 678 W HA 0.244 4.906 4.660 0.004 0.000 0.271 678 W C 2.214 178.645 176.519 -0.146 0.000 1.218 678 W CA -0.122 57.194 57.345 -0.047 0.000 1.382 678 W CB -0.269 29.181 29.460 -0.017 0.000 1.067 678 W HN 0.058 nan 8.180 nan 0.000 0.590 679 I N 0.130 120.702 120.570 0.002 0.000 2.252 679 I HA -0.106 4.067 4.170 0.004 0.000 0.245 679 I C 0.669 176.612 176.117 -0.289 0.000 1.102 679 I CA 0.899 62.066 61.300 -0.223 0.000 1.385 679 I CB -1.543 36.260 38.000 -0.328 0.000 1.064 679 I HN -0.399 nan 8.210 nan 0.000 0.414 680 V N 3.994 123.643 119.914 -0.440 0.000 2.485 680 V HA 0.052 4.174 4.120 0.004 0.000 0.287 680 V C -1.897 174.033 176.094 -0.274 0.000 1.022 680 V CA -0.974 61.040 62.300 -0.476 0.000 1.067 680 V CB -0.024 31.225 31.823 -0.957 0.000 0.967 680 V HN 0.130 nan 8.190 nan 0.000 0.479 681 P HA 0.131 nan 4.420 nan 0.000 0.269 681 P C -1.886 175.302 177.300 -0.187 0.000 1.215 681 P CA -1.163 61.832 63.100 -0.174 0.000 0.780 681 P CB 0.043 31.652 31.700 -0.150 0.000 0.898 682 P HA 0.016 nan 4.420 nan 0.000 0.245 682 P C -0.008 177.190 177.300 -0.170 0.000 1.212 682 P CA 1.071 64.065 63.100 -0.177 0.000 0.774 682 P CB 0.021 31.609 31.700 -0.187 0.000 0.999 683 M N -4.896 114.570 119.600 -0.224 0.000 2.593 683 M HA 0.544 5.026 4.480 0.004 0.000 0.290 683 M C -0.199 176.013 176.300 -0.146 0.000 1.244 683 M CA -0.694 54.495 55.300 -0.185 0.000 0.857 683 M CB 1.964 34.429 32.600 -0.224 0.000 1.738 683 M HN -0.380 nan 8.290 nan 0.000 0.461 684 S N 0.272 115.937 115.700 -0.059 0.000 3.533 684 S HA -0.178 4.294 4.470 0.004 0.000 0.347 684 S C 1.093 175.688 174.600 -0.007 0.000 1.101 684 S CA 0.891 59.096 58.200 0.010 0.000 1.009 684 S CB -1.946 61.340 63.200 0.145 0.000 0.916 684 S HN 1.194 nan 8.310 nan 0.000 0.496 685 G N 1.556 110.325 108.800 -0.052 0.000 2.553 685 G HA2 -0.320 3.643 3.960 0.004 0.000 0.218 685 G HA3 -0.320 3.643 3.960 0.004 0.000 0.218 685 G C 1.420 176.250 174.900 -0.117 0.000 1.195 685 G CA 1.500 46.588 45.100 -0.021 0.000 0.779 685 G HN 0.771 nan 8.290 nan 0.000 0.577 686 S N 0.580 115.973 115.700 -0.510 0.000 2.419 686 S HA -0.067 4.405 4.470 0.004 0.000 0.233 686 S C 2.258 176.799 174.600 -0.099 0.000 1.016 686 S CA 1.268 58.984 58.200 -0.807 0.000 0.974 686 S CB -0.372 62.258 63.200 -0.950 0.000 0.786 686 S HN 0.575 nan 8.310 nan 0.000 0.492 687 I N 0.667 121.234 120.570 -0.005 0.000 3.793 687 I HA 0.247 4.419 4.170 0.004 0.000 0.315 687 I C 0.635 176.857 176.117 0.176 0.000 1.275 687 I CA -0.161 61.199 61.300 0.100 0.000 1.214 687 I CB -0.528 37.527 38.000 0.091 0.000 1.018 687 I HN 0.163 nan 8.210 nan 0.000 0.439 688 T N -1.264 113.395 114.554 0.175 0.000 2.928 688 T HA 0.433 4.785 4.350 0.004 0.000 0.284 688 T C -1.579 173.257 174.700 0.226 0.000 1.008 688 T CA -1.875 60.341 62.100 0.193 0.000 1.057 688 T CB 1.417 70.362 68.868 0.128 0.000 1.018 688 T HN -0.030 nan 8.240 nan 0.000 0.493 689 P HA 0.035 nan 4.420 nan 0.000 0.242 689 P C 1.464 178.915 177.300 0.252 0.000 1.197 689 P CA 0.247 63.485 63.100 0.230 0.000 0.765 689 P CB -0.264 31.539 31.700 0.172 0.000 0.936 690 V N -5.094 114.944 119.914 0.206 0.000 2.878 690 V HA -0.042 4.080 4.120 0.004 0.000 0.250 690 V C 2.274 178.430 176.094 0.104 0.000 1.075 690 V CA 0.380 62.768 62.300 0.147 0.000 1.096 690 V CB -1.917 29.925 31.823 0.032 0.000 0.724 690 V HN -0.122 nan 8.190 nan 0.000 0.467 691 F N 2.540 122.472 119.950 -0.030 0.000 2.091 691 F HA -0.216 4.313 4.527 0.003 0.000 0.299 691 F C 2.243 178.201 175.800 0.263 0.000 1.103 691 F CA 2.574 60.567 58.000 -0.012 0.000 1.228 691 F CB -0.306 38.638 39.000 -0.092 0.000 0.984 691 F HN 0.286 nan 8.300 nan 0.000 0.477 692 H N -1.507 117.898 119.070 0.559 0.000 2.539 692 H HA 0.121 4.679 4.556 0.004 0.000 0.267 692 H C 0.234 175.817 175.328 0.425 0.000 0.982 692 H CA 0.144 56.486 56.048 0.490 0.000 1.146 692 H CB -0.225 29.815 29.762 0.463 0.000 1.382 692 H HN 0.144 nan 8.280 nan 0.000 0.577 693 Q N 2.079 122.153 119.800 0.455 0.000 2.314 693 Q HA 0.097 4.440 4.340 0.004 0.000 0.257 693 Q C -0.607 175.632 176.000 0.398 0.000 0.975 693 Q CA -0.285 55.731 55.803 0.355 0.000 0.933 693 Q CB 0.387 29.295 28.738 0.284 0.000 1.195 693 Q HN 0.369 nan 8.270 nan 0.000 0.426 694 E N 3.646 124.032 120.200 0.310 0.000 2.413 694 E HA 0.161 4.513 4.350 0.004 0.000 0.263 694 E C -0.451 176.298 176.600 0.249 0.000 1.015 694 E CA 0.448 57.001 56.400 0.254 0.000 0.916 694 E CB 0.701 30.526 29.700 0.208 0.000 0.947 694 E HN 0.601 nan 8.360 nan 0.000 0.440 695 M N 2.340 122.096 119.600 0.260 0.000 2.619 695 M HA 0.445 4.928 4.480 0.004 0.000 0.297 695 M C -1.034 175.395 176.300 0.215 0.000 1.229 695 M CA -0.733 54.732 55.300 0.275 0.000 0.860 695 M CB 1.751 34.547 32.600 0.326 0.000 1.741 695 M HN 0.241 nan 8.290 nan 0.000 0.462 696 L N 1.404 122.759 121.223 0.219 0.000 2.362 696 L HA 0.519 4.861 4.340 0.004 0.000 0.275 696 L C -0.685 176.242 176.870 0.096 0.000 0.998 696 L CA -0.452 54.510 54.840 0.204 0.000 0.820 696 L CB 1.803 44.055 42.059 0.322 0.000 1.270 696 L HN 0.701 nan 8.230 nan 0.000 0.415 697 N N 2.902 121.660 118.700 0.096 0.000 2.408 697 N HA 0.560 5.302 4.740 0.004 0.000 0.280 697 N C -1.752 173.807 175.510 0.082 0.000 1.002 697 N CA -0.367 52.675 53.050 -0.014 0.000 0.907 697 N CB 1.398 39.901 38.487 0.027 0.000 1.161 697 N HN 0.498 nan 8.380 nan 0.000 0.488 698 Y N -0.015 120.300 120.300 0.026 0.000 2.656 698 Y HA 0.460 5.012 4.550 0.004 0.000 0.334 698 Y C -1.468 174.430 175.900 -0.003 0.000 1.179 698 Y CA -1.346 56.764 58.100 0.016 0.000 1.050 698 Y CB 0.758 39.238 38.460 0.034 0.000 1.308 698 Y HN 0.232 nan 8.280 nan 0.000 0.456 699 R N 2.265 122.886 120.500 0.201 0.000 2.265 699 R HA 0.651 4.994 4.340 0.004 0.000 0.328 699 R C -1.308 175.065 176.300 0.122 0.000 0.969 699 R CA -0.621 55.529 56.100 0.083 0.000 0.832 699 R CB 1.289 31.612 30.300 0.039 0.000 1.139 699 R HN 0.631 nan 8.270 nan 0.000 0.457 700 L N 2.295 123.563 121.223 0.074 0.000 2.331 700 L HA 0.501 4.844 4.340 0.004 0.000 0.275 700 L C 0.533 177.407 176.870 0.007 0.000 1.022 700 L CA -0.783 54.094 54.840 0.063 0.000 0.812 700 L CB 2.050 44.146 42.059 0.062 0.000 1.257 700 L HN 0.667 nan 8.230 nan 0.000 0.435 701 T N -0.478 114.087 114.554 0.019 0.000 2.925 701 T HA 0.559 4.911 4.350 0.004 0.000 0.285 701 T C -2.574 172.158 174.700 0.053 0.000 1.021 701 T CA -2.214 59.889 62.100 0.005 0.000 1.042 701 T CB 1.512 70.388 68.868 0.014 0.000 1.037 701 T HN 0.212 nan 8.240 nan 0.000 0.481 702 P HA 0.260 nan 4.420 nan 0.000 0.267 702 P C -0.521 176.672 177.300 -0.179 0.000 1.201 702 P CA -0.097 62.953 63.100 -0.084 0.000 0.775 702 P CB 0.411 32.049 31.700 -0.102 0.000 0.854 703 S N 0.599 116.142 115.700 -0.263 0.000 2.579 703 S HA 0.651 5.123 4.470 0.004 0.000 0.272 703 S C -1.212 173.127 174.600 -0.436 0.000 1.141 703 S CA -0.859 57.165 58.200 -0.293 0.000 0.843 703 S CB 0.768 63.882 63.200 -0.144 0.000 1.122 703 S HN 0.127 nan 8.310 nan 0.000 0.468 704 F N 1.371 121.236 119.950 -0.142 0.000 2.404 704 F HA 0.619 5.149 4.527 0.004 0.000 0.339 704 F C 0.915 176.603 175.800 -0.187 0.000 1.105 704 F CA -0.262 57.650 58.000 -0.147 0.000 1.087 704 F CB 1.241 40.117 39.000 -0.207 0.000 1.143 704 F HN 0.496 nan 8.300 nan 0.000 0.491 705 E N 1.991 122.216 120.200 0.041 0.000 2.369 705 E HA 0.271 4.623 4.350 0.004 0.000 0.270 705 E C -1.253 175.298 176.600 -0.082 0.000 0.909 705 E CA -0.937 55.404 56.400 -0.098 0.000 0.775 705 E CB 1.953 31.636 29.700 -0.029 0.000 1.270 705 E HN 0.489 nan 8.360 nan 0.000 0.445 706 Y N 0.955 121.272 120.300 0.029 0.000 2.357 706 Y HA 0.112 4.665 4.550 0.004 0.000 0.340 706 Y C 1.124 177.017 175.900 -0.012 0.000 1.260 706 Y CA -0.052 58.052 58.100 0.007 0.000 1.425 706 Y CB 0.865 39.321 38.460 -0.008 0.000 1.326 706 Y HN 0.280 nan 8.280 nan 0.000 0.580 707 Q N 1.071 120.960 119.800 0.150 0.000 2.456 707 Q HA 0.575 4.918 4.340 0.004 0.000 0.284 707 Q C -3.067 172.891 176.000 -0.070 0.000 1.061 707 Q CA -2.538 53.279 55.803 0.023 0.000 0.799 707 Q CB 1.557 30.293 28.738 -0.004 0.000 1.445 707 Q HN 0.293 nan 8.270 nan 0.000 0.411 708 P HA 0.081 nan 4.420 nan 0.000 0.269 708 P C -0.908 176.158 177.300 -0.391 0.000 1.209 708 P CA -0.054 62.913 63.100 -0.222 0.000 0.776 708 P CB 0.361 31.944 31.700 -0.196 0.000 0.876 709 D N 3.503 123.555 120.400 -0.580 0.000 2.488 709 D HA -0.019 4.624 4.640 0.004 0.000 0.238 709 D C -1.268 174.322 176.300 -1.183 0.000 1.138 709 D CA -0.777 52.568 54.000 -1.091 0.000 0.873 709 D CB 0.386 40.174 40.800 -1.687 0.000 1.183 709 D HN 0.240 nan 8.370 nan 0.000 0.458 710 P HA -0.090 nan 4.420 nan 0.000 0.223 710 P C 1.344 178.058 177.300 -0.977 0.000 1.151 710 P CA 0.803 63.254 63.100 -1.082 0.000 0.787 710 P CB -0.125 30.651 31.700 -1.539 0.000 0.788 711 W N 0.153 121.001 121.300 -0.753 0.000 2.525 711 W HA 0.035 4.697 4.660 0.004 0.000 0.259 711 W C 1.333 177.871 176.519 0.031 0.000 1.253 711 W CA 0.363 57.595 57.345 -0.189 0.000 1.262 711 W CB -2.082 27.454 29.460 0.127 0.000 1.122 711 W HN -0.159 nan 8.180 nan 0.000 0.607 712 N N 0.527 119.089 118.700 -0.229 0.000 2.300 712 N HA -0.084 4.659 4.740 0.004 0.000 0.179 712 N C 1.721 177.212 175.510 -0.031 0.000 1.016 712 N CA 2.424 55.432 53.050 -0.069 0.000 0.876 712 N CB -0.584 37.791 38.487 -0.188 0.000 0.979 712 N HN 0.484 nan 8.380 nan 0.000 0.432 713 T N -3.166 111.325 114.554 -0.104 0.000 3.018 713 T HA 0.038 4.391 4.350 0.004 0.000 0.246 713 T C 0.812 175.502 174.700 -0.017 0.000 1.026 713 T CA -0.153 61.909 62.100 -0.065 0.000 1.081 713 T CB -0.400 68.400 68.868 -0.113 0.000 0.970 713 T HN 0.096 nan 8.240 nan 0.000 0.475 714 H N 1.847 120.841 119.070 -0.127 0.000 3.094 714 H HA 0.306 4.864 4.556 0.004 0.000 0.320 714 H C -0.533 174.725 175.328 -0.117 0.000 1.000 714 H CA -0.045 55.911 56.048 -0.153 0.000 1.413 714 H CB 0.241 29.884 29.762 -0.198 0.000 1.405 714 H HN 0.079 nan 8.280 nan 0.000 0.586 715 V N 7.336 126.834 119.914 -0.692 0.000 2.368 715 V HA 0.005 4.128 4.120 0.004 0.000 0.266 715 V C -0.173 175.507 176.094 -0.690 0.000 1.045 715 V CA -0.506 61.521 62.300 -0.455 0.000 0.899 715 V CB -0.376 31.288 31.823 -0.266 0.000 1.006 715 V HN 0.729 nan 8.190 nan 0.000 0.470 716 W N 5.280 126.441 121.300 -0.231 0.000 2.303 716 W HA 0.274 4.937 4.660 0.004 0.000 0.318 716 W C 1.453 177.946 176.519 -0.044 0.000 1.362 716 W CA -0.440 56.874 57.345 -0.050 0.000 1.234 716 W CB 0.681 30.194 29.460 0.089 0.000 1.248 716 W HN 0.513 nan 8.180 nan 0.000 0.546 717 K N 3.048 123.564 120.400 0.194 0.000 2.262 717 K HA 0.296 4.619 4.320 0.004 0.000 0.200 717 K C 1.073 177.767 176.600 0.157 0.000 1.049 717 K CA 0.751 57.110 56.287 0.120 0.000 0.979 717 K CB 0.075 32.612 32.500 0.063 0.000 0.773 717 K HN 0.746 nan 8.250 nan 0.000 0.474 718 G N 0.000 108.950 108.800 0.249 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.201 45.100 0.169 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925