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 3jx6_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP 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 RLTPSFEAQP 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 0.000 176.098 176.300 -0.336 0.000 0.893 299 R CA 0.000 55.877 56.100 -0.372 0.000 0.921 299 R CB 0.000 30.244 30.300 -0.093 0.000 0.687 300 F N 4.454 124.459 119.950 0.092 0.000 2.449 300 F HA 0.496 5.025 4.527 0.004 0.000 0.342 300 F C 0.060 175.905 175.800 0.076 0.000 1.127 300 F CA -0.924 57.135 58.000 0.098 0.000 0.975 300 F CB 1.644 40.676 39.000 0.053 0.000 1.146 300 F HN 0.061 nan 8.300 nan 0.000 0.444 301 L N 4.583 125.957 121.223 0.253 0.000 2.322 301 L HA 0.486 4.829 4.340 0.004 0.000 0.281 301 L C -0.545 176.400 176.870 0.125 0.000 1.014 301 L CA -0.860 54.033 54.840 0.088 0.000 0.815 301 L CB 1.844 43.822 42.059 -0.136 0.000 1.247 301 L HN 0.569 nan 8.230 nan 0.000 0.421 302 K N 3.555 124.004 120.400 0.082 0.000 2.235 302 K HA 0.524 4.847 4.320 0.004 0.000 0.266 302 K C -0.769 175.851 176.600 0.034 0.000 0.980 302 K CA -0.653 55.664 56.287 0.050 0.000 0.849 302 K CB 2.424 34.933 32.500 0.015 0.000 1.098 302 K HN 0.401 nan 8.250 nan 0.000 0.445 303 V N -0.152 119.765 119.914 0.005 0.000 2.483 303 V HA 0.531 4.654 4.120 0.004 0.000 0.295 303 V C -0.378 175.669 176.094 -0.078 0.000 1.035 303 V CA -0.906 61.390 62.300 -0.006 0.000 0.896 303 V CB 1.457 33.289 31.823 0.015 0.000 0.986 303 V HN 0.745 nan 8.190 nan 0.000 0.447 304 K N 3.275 123.642 120.400 -0.056 0.000 2.259 304 K HA 0.431 4.754 4.320 0.004 0.000 0.249 304 K C -0.817 175.721 176.600 -0.103 0.000 0.942 304 K CA -0.742 55.434 56.287 -0.184 0.000 0.816 304 K CB 1.718 33.985 32.500 -0.388 0.000 1.155 304 K HN 0.918 nan 8.250 nan 0.000 0.428 305 N N 3.569 122.185 118.700 -0.141 0.000 2.424 305 N HA 0.116 4.858 4.740 0.004 0.000 0.271 305 N C -0.381 175.106 175.510 -0.039 0.000 0.985 305 N CA -0.330 52.734 53.050 0.023 0.000 0.921 305 N CB 0.579 39.087 38.487 0.036 0.000 1.149 305 N HN 0.654 nan 8.380 nan 0.000 0.492 306 W N 2.007 123.395 121.300 0.146 0.000 3.180 306 W HA 0.170 4.832 4.660 0.003 0.000 0.254 306 W C 2.002 178.588 176.519 0.112 0.000 1.318 306 W CA -0.192 57.234 57.345 0.136 0.000 1.608 306 W CB 0.395 29.959 29.460 0.172 0.000 1.124 306 W HN 0.654 nan 8.180 nan 0.000 0.694 307 E N -0.287 120.048 120.200 0.224 0.000 2.127 307 E HA -0.112 4.240 4.350 0.004 0.000 0.191 307 E C 1.987 178.595 176.600 0.014 0.000 0.964 307 E CA 1.744 58.171 56.400 0.045 0.000 0.832 307 E CB 0.174 29.815 29.700 -0.098 0.000 0.790 307 E HN 0.230 nan 8.360 nan 0.000 0.465 308 T N -3.084 111.474 114.554 0.006 0.000 3.000 308 T HA 0.118 4.470 4.350 0.004 0.000 0.248 308 T C 0.387 175.052 174.700 -0.058 0.000 1.034 308 T CA 0.639 62.724 62.100 -0.024 0.000 1.060 308 T CB 0.304 69.160 68.868 -0.021 0.000 0.983 308 T HN 0.035 nan 8.240 nan 0.000 0.482 309 D N -0.144 120.195 120.400 -0.101 0.000 2.911 309 D HA -0.116 4.527 4.640 0.004 0.000 0.199 309 D C -0.192 176.016 176.300 -0.155 0.000 1.041 309 D CA 0.691 54.591 54.000 -0.166 0.000 1.013 309 D CB -2.048 38.672 40.800 -0.134 0.000 1.093 309 D HN 0.480 nan 8.370 nan 0.000 0.431 310 V N 1.172 121.014 119.914 -0.119 0.000 2.509 310 V HA 0.074 4.197 4.120 0.004 0.000 0.297 310 V C 0.929 176.932 176.094 -0.152 0.000 1.014 310 V CA 0.220 62.449 62.300 -0.117 0.000 1.127 310 V CB 1.003 32.768 31.823 -0.096 0.000 0.925 310 V HN 0.016 nan 8.190 nan 0.000 0.480 311 V N 7.514 127.337 119.914 -0.151 0.000 2.398 311 V HA 0.500 4.623 4.120 0.004 0.000 0.286 311 V C 0.030 176.027 176.094 -0.162 0.000 1.026 311 V CA -0.427 61.777 62.300 -0.159 0.000 0.868 311 V CB 1.462 33.200 31.823 -0.142 0.000 0.982 311 V HN 0.639 nan 8.190 nan 0.000 0.443 312 L N 3.513 124.610 121.223 -0.211 0.000 2.313 312 L HA 0.767 5.110 4.340 0.004 0.000 0.268 312 L C -0.001 176.822 176.870 -0.079 0.000 1.010 312 L CA -0.488 54.203 54.840 -0.249 0.000 0.814 312 L CB 2.268 43.929 42.059 -0.663 0.000 1.304 312 L HN 0.499 nan 8.230 nan 0.000 0.441 313 T N -0.233 114.379 114.554 0.097 0.000 2.840 313 T HA 0.233 4.586 4.350 0.004 0.000 0.287 313 T C -1.143 173.792 174.700 0.392 0.000 0.991 313 T CA -0.493 61.726 62.100 0.199 0.000 0.964 313 T CB 1.401 70.304 68.868 0.058 0.000 0.954 313 T HN 0.497 nan 8.240 nan 0.000 0.438 314 D N 2.284 122.919 120.400 0.392 0.000 2.280 314 D HA 0.253 4.896 4.640 0.004 0.000 0.236 314 D C 0.799 177.307 176.300 0.346 0.000 1.082 314 D CA -0.415 53.781 54.000 0.327 0.000 0.834 314 D CB 1.719 42.712 40.800 0.321 0.000 1.100 314 D HN 0.602 nan 8.370 nan 0.000 0.486 315 T N 1.211 115.886 114.554 0.200 0.000 2.969 315 T HA -0.034 4.318 4.350 0.004 0.000 0.250 315 T C 1.889 176.522 174.700 -0.111 0.000 1.021 315 T CA -0.216 61.934 62.100 0.084 0.000 1.003 315 T CB 0.102 69.023 68.868 0.088 0.000 1.040 315 T HN 0.282 nan 8.240 nan 0.000 0.492 316 L N 3.014 124.203 121.223 -0.056 0.000 2.191 316 L HA -0.084 4.258 4.340 0.004 0.000 0.212 316 L C 2.513 179.222 176.870 -0.267 0.000 1.103 316 L CA 1.761 56.540 54.840 -0.102 0.000 0.769 316 L CB -0.875 41.179 42.059 -0.008 0.000 0.908 316 L HN 0.550 nan 8.230 nan 0.000 0.438 317 H N -1.022 117.752 119.070 -0.494 0.000 2.518 317 H HA -0.121 4.438 4.556 0.004 0.000 0.289 317 H C 1.872 176.894 175.328 -0.509 0.000 1.051 317 H CA 1.287 56.711 56.048 -1.041 0.000 1.280 317 H CB -0.678 28.492 29.762 -0.986 0.000 1.380 317 H HN 0.456 nan 8.280 nan 0.000 0.566 318 L N 0.413 121.097 121.223 -0.897 0.000 2.456 318 L HA -0.073 4.269 4.340 0.004 0.000 0.224 318 L C 1.613 178.305 176.870 -0.298 0.000 1.148 318 L CA 0.880 55.374 54.840 -0.577 0.000 0.825 318 L CB -0.072 41.693 42.059 -0.490 0.000 0.937 318 L HN 0.113 nan 8.230 nan 0.000 0.450 319 K N -0.154 120.099 120.400 -0.245 0.000 2.399 319 K HA 0.145 4.468 4.320 0.004 0.000 0.204 319 K C 0.672 177.230 176.600 -0.071 0.000 1.023 319 K CA 0.039 56.252 56.287 -0.123 0.000 1.127 319 K CB 0.485 32.937 32.500 -0.079 0.000 0.856 319 K HN 0.207 nan 8.250 nan 0.000 0.514 320 S N 0.637 116.273 115.700 -0.106 0.000 2.505 320 S HA 0.121 4.594 4.470 0.004 0.000 0.276 320 S C 1.130 175.732 174.600 0.004 0.000 1.274 320 S CA -0.260 57.937 58.200 -0.006 0.000 1.053 320 S CB 1.143 64.344 63.200 0.003 0.000 0.919 320 S HN 0.245 nan 8.310 nan 0.000 0.490 321 T N 2.789 117.363 114.554 0.032 0.000 3.045 321 T HA 0.253 4.605 4.350 0.004 0.000 0.239 321 T C 1.035 175.753 174.700 0.031 0.000 1.008 321 T CA -0.189 61.926 62.100 0.024 0.000 1.143 321 T CB -0.587 68.297 68.868 0.026 0.000 0.894 321 T HN 0.538 nan 8.240 nan 0.000 0.451 322 L N 1.199 122.447 121.223 0.042 0.000 2.456 322 L HA 0.349 4.692 4.340 0.004 0.000 0.246 322 L C 0.504 177.399 176.870 0.041 0.000 1.238 322 L CA -0.277 54.585 54.840 0.037 0.000 0.826 322 L CB 0.095 42.174 42.059 0.033 0.000 1.150 322 L HN 0.251 nan 8.230 nan 0.000 0.514 323 E N -1.163 119.058 120.200 0.035 0.000 2.207 323 E HA 0.172 4.524 4.350 0.004 0.000 0.270 323 E C 0.309 176.931 176.600 0.037 0.000 0.927 323 E CA -0.142 56.279 56.400 0.036 0.000 0.799 323 E CB 1.815 31.532 29.700 0.029 0.000 1.172 323 E HN 0.686 nan 8.360 nan 0.000 0.404 324 T N -0.698 113.882 114.554 0.044 0.000 2.978 324 T HA 0.124 4.476 4.350 0.004 0.000 0.262 324 T C 1.447 176.167 174.700 0.033 0.000 1.063 324 T CA 0.615 62.741 62.100 0.042 0.000 1.140 324 T CB 0.045 68.945 68.868 0.054 0.000 0.886 324 T HN 0.784 nan 8.240 nan 0.000 0.470 325 G N 0.264 109.084 108.800 0.033 0.000 2.234 325 G HA2 -0.237 3.725 3.960 0.004 0.000 0.235 325 G HA3 -0.237 3.725 3.960 0.004 0.000 0.235 325 G C 0.273 175.195 174.900 0.036 0.000 0.997 325 G CA -0.198 44.922 45.100 0.033 0.000 0.623 325 G HN 0.746 nan 8.290 nan 0.000 0.514 326 C N 2.423 121.745 119.300 0.037 0.000 2.452 326 C HA 0.762 5.224 4.460 0.004 0.000 0.379 326 C C 1.195 176.206 174.990 0.035 0.000 1.275 326 C CA 0.542 59.582 59.018 0.036 0.000 2.056 326 C CB 0.427 28.187 27.740 0.034 0.000 2.506 326 C HN 0.841 nan 8.230 nan 0.000 0.560 327 T N -0.191 114.386 114.554 0.039 0.000 2.905 327 T HA 0.387 4.739 4.350 0.004 0.000 0.283 327 T C 0.629 175.331 174.700 0.004 0.000 1.031 327 T CA -0.562 61.562 62.100 0.039 0.000 1.002 327 T CB 0.935 69.853 68.868 0.083 0.000 1.200 327 T HN 0.590 nan 8.240 nan 0.000 0.560 328 E N -0.511 119.660 120.200 -0.048 0.000 2.265 328 E HA -0.053 4.299 4.350 0.004 0.000 0.196 328 E C 1.312 177.761 176.600 -0.252 0.000 0.996 328 E CA 1.321 57.619 56.400 -0.170 0.000 0.832 328 E CB -0.321 29.227 29.700 -0.254 0.000 0.756 328 E HN 0.776 nan 8.360 nan 0.000 0.491 329 H N -1.216 117.858 119.070 0.007 0.000 2.639 329 H HA 0.399 4.958 4.556 0.004 0.000 0.267 329 H C -0.068 175.263 175.328 0.005 0.000 0.958 329 H CA 0.001 56.052 56.048 0.005 0.000 1.221 329 H CB 1.064 30.829 29.762 0.006 0.000 1.446 329 H HN 0.004 nan 8.280 nan 0.000 0.512 330 I N 0.325 120.957 120.570 0.104 0.000 2.656 330 I HA 0.238 4.411 4.170 0.004 0.000 0.292 330 I C -1.365 174.776 176.117 0.040 0.000 1.144 330 I CA -0.979 60.361 61.300 0.066 0.000 1.038 330 I CB 1.589 39.630 38.000 0.068 0.000 1.244 330 I HN 0.108 nan 8.210 nan 0.000 0.420 331 C N 7.731 127.047 119.300 0.028 0.000 2.295 331 C HA 0.551 5.013 4.460 0.004 0.000 0.331 331 C C 0.712 175.720 174.990 0.029 0.000 1.280 331 C CA -0.508 58.523 59.018 0.022 0.000 1.746 331 C CB 0.553 28.297 27.740 0.007 0.000 2.328 331 C HN 0.857 nan 8.230 nan 0.000 0.521 332 M N 4.769 124.391 119.600 0.037 0.000 2.576 332 M HA 0.193 4.676 4.480 0.004 0.000 0.322 332 M C 1.837 178.171 176.300 0.056 0.000 1.184 332 M CA 0.095 55.422 55.300 0.045 0.000 0.967 332 M CB 0.073 32.699 32.600 0.044 0.000 1.372 332 M HN 1.015 nan 8.290 nan 0.000 0.509 333 G N 1.359 110.192 108.800 0.054 0.000 2.532 333 G HA2 -0.232 3.730 3.960 0.004 0.000 0.222 333 G HA3 -0.232 3.730 3.960 0.004 0.000 0.222 333 G C 1.354 176.324 174.900 0.116 0.000 1.102 333 G CA 1.613 46.757 45.100 0.073 0.000 0.742 333 G HN 0.574 nan 8.290 nan 0.000 0.577 334 S N -0.543 115.221 115.700 0.107 0.000 2.593 334 S HA 0.404 4.876 4.470 0.004 0.000 0.236 334 S C 0.431 175.111 174.600 0.133 0.000 0.991 334 S CA -0.711 57.572 58.200 0.139 0.000 0.963 334 S CB 0.168 63.429 63.200 0.102 0.000 0.865 334 S HN -0.005 nan 8.310 nan 0.000 0.488 335 I N 2.698 123.337 120.570 0.115 0.000 2.416 335 I HA 0.203 4.375 4.170 0.004 0.000 0.288 335 I C 1.663 177.867 176.117 0.145 0.000 1.051 335 I CA -0.231 61.134 61.300 0.108 0.000 1.375 335 I CB 0.865 38.910 38.000 0.074 0.000 1.407 335 I HN 0.016 nan 8.210 nan 0.000 0.516 336 V N 7.181 127.197 119.914 0.170 0.000 2.295 336 V HA -0.153 3.970 4.120 0.004 0.000 0.246 336 V C 1.193 177.369 176.094 0.138 0.000 1.049 336 V CA 1.454 63.893 62.300 0.231 0.000 1.024 336 V CB -0.306 31.661 31.823 0.241 0.000 0.648 336 V HN 0.535 nan 8.190 nan 0.000 0.447 337 L N 1.830 123.109 121.223 0.093 0.000 2.435 337 L HA 0.379 4.722 4.340 0.004 0.000 0.253 337 L C -2.032 174.863 176.870 0.041 0.000 1.087 337 L CA -1.300 53.572 54.840 0.053 0.000 0.950 337 L CB 0.701 42.788 42.059 0.047 0.000 1.304 337 L HN 0.295 nan 8.230 nan 0.000 0.453 349 R N 1.803 122.303 120.500 -0.001 0.000 2.442 349 R HA 0.403 4.745 4.340 0.004 0.000 0.291 349 R C 0.157 176.469 176.300 0.021 0.000 1.069 349 R CA 0.431 56.537 56.100 0.010 0.000 1.022 349 R CB 0.979 31.285 30.300 0.010 0.000 0.976 349 R HN 0.400 nan 8.270 nan 0.000 0.443 350 T N 3.225 117.794 114.554 0.025 0.000 2.918 350 T HA 0.043 4.396 4.350 0.004 0.000 0.302 350 T C 1.330 176.057 174.700 0.046 0.000 1.045 350 T CA -0.530 61.588 62.100 0.030 0.000 1.114 350 T CB 0.970 69.853 68.868 0.026 0.000 0.965 350 T HN 0.455 nan 8.240 nan 0.000 0.540 351 K N 1.518 121.946 120.400 0.048 0.000 2.107 351 K HA -0.292 4.030 4.320 0.004 0.000 0.211 351 K C 1.894 178.536 176.600 0.069 0.000 1.049 351 K CA 2.099 58.423 56.287 0.062 0.000 0.927 351 K CB -0.343 32.181 32.500 0.039 0.000 0.714 351 K HN 0.722 nan 8.250 nan 0.000 0.452 352 D N 1.541 121.969 120.400 0.047 0.000 2.127 352 D HA -0.234 4.408 4.640 0.004 0.000 0.190 352 D C 1.998 178.336 176.300 0.063 0.000 1.000 352 D CA 2.184 56.211 54.000 0.044 0.000 0.839 352 D CB -0.089 40.728 40.800 0.029 0.000 0.955 352 D HN 0.468 nan 8.370 nan 0.000 0.446 353 Q N -0.910 118.924 119.800 0.057 0.000 2.425 353 Q HA 0.027 4.369 4.340 0.004 0.000 0.204 353 Q C 1.956 177.997 176.000 0.069 0.000 0.933 353 Q CA 0.168 56.005 55.803 0.056 0.000 0.939 353 Q CB 0.052 28.813 28.738 0.038 0.000 1.044 353 Q HN 0.376 nan 8.270 nan 0.000 0.513 354 L N -0.104 121.174 121.223 0.091 0.000 2.145 354 L HA 0.134 4.477 4.340 0.004 0.000 0.201 354 L C 1.998 178.934 176.870 0.109 0.000 1.075 354 L CA 1.178 56.081 54.840 0.105 0.000 0.773 354 L CB -0.610 41.524 42.059 0.124 0.000 0.936 354 L HN 0.171 nan 8.230 nan 0.000 0.451 355 F N 1.755 121.707 119.950 0.003 0.000 2.126 355 F HA -0.116 4.413 4.527 0.004 0.000 0.299 355 F C -0.598 175.194 175.800 -0.013 0.000 1.096 355 F CA 1.687 59.667 58.000 -0.034 0.000 1.255 355 F CB -1.432 37.539 39.000 -0.049 0.000 0.997 355 F HN 0.170 nan 8.300 nan 0.000 0.479 356 P HA -0.219 nan 4.420 nan 0.000 0.216 356 P C 2.031 179.294 177.300 -0.061 0.000 1.153 356 P CA 1.889 64.997 63.100 0.013 0.000 0.858 356 P CB -0.262 31.478 31.700 0.066 0.000 0.789 357 L N -1.053 120.157 121.223 -0.021 0.000 2.093 357 L HA -0.111 4.231 4.340 0.004 0.000 0.208 357 L C 2.718 179.596 176.870 0.014 0.000 1.085 357 L CA 1.474 56.324 54.840 0.015 0.000 0.755 357 L CB -1.325 40.758 42.059 0.041 0.000 0.904 357 L HN -0.074 nan 8.230 nan 0.000 0.435 358 A N 0.266 123.027 122.820 -0.100 0.000 1.865 358 A HA -0.263 4.059 4.320 0.004 0.000 0.217 358 A C 2.418 179.875 177.584 -0.212 0.000 1.191 358 A CA 2.011 53.941 52.037 -0.178 0.000 0.623 358 A CB -0.544 18.094 19.000 -0.603 0.000 0.826 358 A HN 0.284 nan 8.150 nan 0.000 0.444 359 K N -0.413 119.677 120.400 -0.517 0.000 2.020 359 K HA -0.250 4.073 4.320 0.004 0.000 0.212 359 K C 2.047 178.601 176.600 -0.077 0.000 1.050 359 K CA 2.026 58.082 56.287 -0.385 0.000 0.929 359 K CB -0.243 31.991 32.500 -0.445 0.000 0.714 359 K HN 0.654 nan 8.250 nan 0.000 0.443 360 E N -0.428 119.765 120.200 -0.013 0.000 2.033 360 E HA -0.234 4.118 4.350 0.004 0.000 0.199 360 E C 1.876 178.547 176.600 0.118 0.000 1.011 360 E CA 1.772 58.213 56.400 0.068 0.000 0.815 360 E CB -0.279 29.470 29.700 0.081 0.000 0.755 360 E HN 0.319 nan 8.360 nan 0.000 0.451 361 F N 1.435 121.402 119.950 0.029 0.000 2.069 361 F HA -0.215 4.314 4.527 0.004 0.000 0.298 361 F C 1.952 177.816 175.800 0.106 0.000 1.113 361 F CA 1.424 59.471 58.000 0.079 0.000 1.214 361 F CB -0.302 38.752 39.000 0.090 0.000 0.978 361 F HN -0.061 nan 8.300 nan 0.000 0.474 362 L N -0.008 121.167 121.223 -0.080 0.000 2.046 362 L HA -0.241 4.101 4.340 0.004 0.000 0.208 362 L C 2.223 179.115 176.870 0.036 0.000 1.077 362 L CA 1.557 56.373 54.840 -0.040 0.000 0.747 362 L CB -0.935 41.197 42.059 0.121 0.000 0.896 362 L HN 0.115 nan 8.230 nan 0.000 0.432 363 D N -0.172 120.281 120.400 0.090 0.000 2.106 363 D HA -0.226 4.417 4.640 0.004 0.000 0.191 363 D C 2.303 178.646 176.300 0.071 0.000 0.997 363 D CA 1.265 55.370 54.000 0.174 0.000 0.834 363 D CB -0.172 40.799 40.800 0.284 0.000 0.956 363 D HN 0.349 nan 8.370 nan 0.000 0.448 364 Q N -0.987 118.790 119.800 -0.038 0.000 2.030 364 Q HA -0.206 4.137 4.340 0.004 0.000 0.204 364 Q C 2.131 177.937 176.000 -0.324 0.000 0.986 364 Q CA 1.315 57.053 55.803 -0.109 0.000 0.843 364 Q CB -0.301 28.404 28.738 -0.054 0.000 0.904 364 Q HN 0.411 nan 8.270 nan 0.000 0.420 365 Y N -0.017 119.839 120.300 -0.738 0.000 2.097 365 Y HA -0.317 4.235 4.550 0.004 0.000 0.282 365 Y C 1.736 177.167 175.900 -0.781 0.000 1.152 365 Y CA 1.712 59.107 58.100 -1.176 0.000 1.136 365 Y CB -0.521 37.185 38.460 -1.256 0.000 0.975 365 Y HN 0.114 nan 8.280 nan 0.000 0.498 366 Y N -0.610 119.259 120.300 -0.718 0.000 2.293 366 Y HA -0.181 4.372 4.550 0.004 0.000 0.291 366 Y C 3.083 178.714 175.900 -0.448 0.000 1.137 366 Y CA 1.697 59.364 58.100 -0.721 0.000 1.202 366 Y CB -0.682 37.214 38.460 -0.939 0.000 0.990 366 Y HN 0.268 nan 8.280 nan 0.000 0.537 367 S N -0.509 115.124 115.700 -0.113 0.000 2.368 367 S HA -0.217 4.256 4.470 0.004 0.000 0.225 367 S C 2.370 176.876 174.600 -0.156 0.000 1.030 367 S CA 1.651 59.826 58.200 -0.042 0.000 0.999 367 S CB -0.701 62.475 63.200 -0.039 0.000 0.844 367 S HN 0.568 nan 8.310 nan 0.000 0.459 368 S N 2.240 117.783 115.700 -0.261 0.000 2.383 368 S HA -0.061 4.412 4.470 0.004 0.000 0.227 368 S C 1.789 176.256 174.600 -0.221 0.000 1.026 368 S CA 1.067 59.157 58.200 -0.184 0.000 0.981 368 S CB -1.098 62.043 63.200 -0.099 0.000 0.818 368 S HN 0.826 nan 8.310 nan 0.000 0.472 369 I N -1.910 118.407 120.570 -0.421 0.000 3.680 369 I HA 0.287 4.460 4.170 0.004 0.000 0.306 369 I C -0.222 175.777 176.117 -0.197 0.000 1.260 369 I CA -0.268 60.827 61.300 -0.341 0.000 1.201 369 I CB -0.473 37.210 38.000 -0.527 0.000 1.009 369 I HN -0.053 nan 8.210 nan 0.000 0.467 370 K N 1.395 121.713 120.400 -0.137 0.000 3.125 370 K HA -0.165 4.158 4.320 0.004 0.000 0.268 370 K C -0.018 176.569 176.600 -0.021 0.000 1.078 370 K CA 0.461 56.715 56.287 -0.056 0.000 0.775 370 K CB -1.814 30.662 32.500 -0.040 0.000 1.253 370 K HN 0.543 nan 8.250 nan 0.000 0.486 371 R N -0.163 120.329 120.500 -0.012 0.000 2.629 371 R HA 0.207 4.550 4.340 0.004 0.000 0.408 371 R C -0.005 176.354 176.300 0.098 0.000 1.057 371 R CA -0.514 55.626 56.100 0.066 0.000 1.119 371 R CB -0.058 30.313 30.300 0.119 0.000 1.403 371 R HN 0.180 nan 8.270 nan 0.000 0.576 372 F N 1.345 121.261 119.950 -0.057 0.000 2.578 372 F HA 0.236 4.765 4.527 0.004 0.000 0.381 372 F C 1.470 177.339 175.800 0.115 0.000 1.069 372 F CA 1.774 59.754 58.000 -0.034 0.000 1.231 372 F CB 0.690 39.666 39.000 -0.041 0.000 1.086 372 F HN 0.547 nan 8.300 nan 0.000 0.564 373 G N 3.160 111.914 108.800 -0.077 0.000 2.162 373 G HA2 -0.301 3.662 3.960 0.004 0.000 0.260 373 G HA3 -0.301 3.662 3.960 0.004 0.000 0.260 373 G C 0.289 175.150 174.900 -0.064 0.000 0.976 373 G CA 0.328 45.347 45.100 -0.136 0.000 0.655 373 G HN 1.125 nan 8.290 nan 0.000 0.533 374 S N -0.451 115.240 115.700 -0.014 0.000 2.589 374 S HA 0.470 4.942 4.470 0.004 0.000 0.265 374 S C 1.425 175.980 174.600 -0.076 0.000 1.342 374 S CA 0.499 58.687 58.200 -0.020 0.000 1.005 374 S CB 1.703 64.918 63.200 0.025 0.000 0.909 374 S HN 0.321 nan 8.310 nan 0.000 0.555 375 K N 0.827 121.195 120.400 -0.054 0.000 2.044 375 K HA -0.205 4.118 4.320 0.004 0.000 0.210 375 K C 2.295 178.848 176.600 -0.078 0.000 1.049 375 K CA 1.619 57.866 56.287 -0.066 0.000 0.927 375 K CB -0.971 31.509 32.500 -0.034 0.000 0.713 375 K HN 0.810 nan 8.250 nan 0.000 0.443 376 A N 0.254 123.053 122.820 -0.035 0.000 1.972 376 A HA -0.213 4.110 4.320 0.004 0.000 0.219 376 A C 2.009 179.480 177.584 -0.188 0.000 1.169 376 A CA 1.642 53.677 52.037 -0.003 0.000 0.635 376 A CB -0.759 18.324 19.000 0.137 0.000 0.810 376 A HN 0.571 nan 8.150 nan 0.000 0.446 377 H N -1.450 117.266 119.070 -0.589 0.000 2.299 377 H HA -0.098 4.460 4.556 0.004 0.000 0.302 377 H C 2.012 176.977 175.328 -0.605 0.000 1.078 377 H CA 1.437 56.806 56.048 -1.132 0.000 1.323 377 H CB -0.043 29.153 29.762 -0.945 0.000 1.381 377 H HN 0.312 nan 8.280 nan 0.000 0.498 378 M N 1.011 120.342 119.600 -0.447 0.000 2.086 378 M HA -0.155 4.328 4.480 0.004 0.000 0.261 378 M C 1.701 177.871 176.300 -0.218 0.000 1.067 378 M CA 1.166 56.241 55.300 -0.374 0.000 1.116 378 M CB -0.869 31.567 32.600 -0.272 0.000 1.348 378 M HN 0.337 nan 8.290 nan 0.000 0.407 379 D N -0.433 119.876 120.400 -0.151 0.000 2.178 379 D HA -0.165 4.477 4.640 0.004 0.000 0.201 379 D C 2.139 178.410 176.300 -0.049 0.000 0.980 379 D CA 1.053 55.007 54.000 -0.078 0.000 0.842 379 D CB -0.259 40.517 40.800 -0.040 0.000 0.948 379 D HN 0.164 nan 8.370 nan 0.000 0.472 380 R N 0.807 121.269 120.500 -0.064 0.000 2.062 380 R HA 0.032 4.375 4.340 0.004 0.000 0.229 380 R C 2.379 178.679 176.300 0.000 0.000 1.128 380 R CA 0.736 56.844 56.100 0.013 0.000 0.960 380 R CB -0.842 29.516 30.300 0.097 0.000 0.855 380 R HN 0.150 nan 8.270 nan 0.000 0.432 381 L N 0.405 121.588 121.223 -0.067 0.000 1.990 381 L HA -0.217 4.125 4.340 0.004 0.000 0.213 381 L C 2.419 179.342 176.870 0.088 0.000 1.072 381 L CA 2.046 56.884 54.840 -0.005 0.000 0.755 381 L CB -0.660 41.346 42.059 -0.088 0.000 0.889 381 L HN 0.277 nan 8.230 nan 0.000 0.432 382 E N 0.431 120.630 120.200 -0.001 0.000 2.085 382 E HA -0.282 4.071 4.350 0.004 0.000 0.194 382 E C 2.000 178.606 176.600 0.010 0.000 0.994 382 E CA 1.730 58.122 56.400 -0.014 0.000 0.801 382 E CB -0.068 29.602 29.700 -0.049 0.000 0.743 382 E HN 0.396 nan 8.360 nan 0.000 0.453 383 E N -0.613 119.599 120.200 0.020 0.000 2.051 383 E HA -0.155 4.198 4.350 0.004 0.000 0.192 383 E C 2.064 178.697 176.600 0.055 0.000 0.991 383 E CA 1.492 57.913 56.400 0.035 0.000 0.799 383 E CB 0.019 29.746 29.700 0.045 0.000 0.748 383 E HN 0.199 nan 8.360 nan 0.000 0.449 384 V N 1.968 121.915 119.914 0.056 0.000 2.332 384 V HA -0.304 3.818 4.120 0.004 0.000 0.248 384 V C 2.388 178.537 176.094 0.092 0.000 1.055 384 V CA 2.124 64.428 62.300 0.007 0.000 1.038 384 V CB -0.867 30.839 31.823 -0.196 0.000 0.651 384 V HN 0.440 nan 8.190 nan 0.000 0.450 385 N N 0.000 118.834 118.700 0.222 0.000 2.094 385 N HA -0.247 4.495 4.740 0.004 0.000 0.191 385 N C 1.901 177.395 175.510 -0.028 0.000 1.023 385 N CA 1.545 54.633 53.050 0.064 0.000 0.857 385 N CB -0.022 38.335 38.487 -0.217 0.000 1.013 385 N HN 0.505 nan 8.380 nan 0.000 0.426 386 K N 0.432 120.828 120.400 -0.008 0.000 2.155 386 K HA -0.106 4.216 4.320 0.004 0.000 0.203 386 K C 1.864 178.478 176.600 0.022 0.000 1.052 386 K CA 0.730 57.010 56.287 -0.011 0.000 0.948 386 K CB 0.005 32.500 32.500 -0.008 0.000 0.728 386 K HN 0.294 nan 8.250 nan 0.000 0.448 387 E N 1.187 121.420 120.200 0.056 0.000 2.046 387 E HA -0.122 4.231 4.350 0.004 0.000 0.190 387 E C 1.898 178.556 176.600 0.096 0.000 0.982 387 E CA 0.740 57.191 56.400 0.085 0.000 0.800 387 E CB 0.069 29.848 29.700 0.131 0.000 0.756 387 E HN 0.183 nan 8.360 nan 0.000 0.449 388 I N 0.927 121.565 120.570 0.113 0.000 2.264 388 I HA -0.254 3.919 4.170 0.004 0.000 0.248 388 I C 2.407 178.560 176.117 0.060 0.000 1.111 388 I CA 1.066 62.436 61.300 0.117 0.000 1.382 388 I CB -0.163 37.927 38.000 0.150 0.000 1.060 388 I HN 0.166 nan 8.210 nan 0.000 0.418 389 E N 1.008 121.223 120.200 0.024 0.000 2.012 389 E HA -0.221 4.131 4.350 0.004 0.000 0.197 389 E C 2.344 178.948 176.600 0.007 0.000 1.007 389 E CA 2.230 58.628 56.400 -0.004 0.000 0.816 389 E CB -0.147 29.534 29.700 -0.032 0.000 0.762 389 E HN 0.496 nan 8.360 nan 0.000 0.451 390 S N -1.563 114.144 115.700 0.013 0.000 2.414 390 S HA -0.084 4.388 4.470 0.004 0.000 0.227 390 S C 2.049 176.660 174.600 0.020 0.000 1.022 390 S CA 1.419 59.626 58.200 0.013 0.000 0.958 390 S CB -0.410 62.797 63.200 0.011 0.000 0.797 390 S HN 0.385 nan 8.310 nan 0.000 0.493 391 T N -3.346 111.227 114.554 0.032 0.000 3.010 391 T HA 0.365 4.718 4.350 0.004 0.000 0.257 391 T C 0.864 175.585 174.700 0.035 0.000 1.020 391 T CA 0.663 62.782 62.100 0.031 0.000 0.938 391 T CB -0.012 68.878 68.868 0.036 0.000 1.049 391 T HN 0.399 nan 8.240 nan 0.000 0.522 392 S N -0.466 115.263 115.700 0.048 0.000 2.857 392 S HA -0.159 4.314 4.470 0.004 0.000 0.268 392 S C 0.236 174.880 174.600 0.072 0.000 1.297 392 S CA 1.456 59.687 58.200 0.051 0.000 1.280 392 S CB -1.753 61.464 63.200 0.029 0.000 1.562 392 S HN 1.101 nan 8.310 nan 0.000 0.661 393 T N -0.930 113.680 114.554 0.095 0.000 2.647 393 T HA 0.727 5.080 4.350 0.004 0.000 0.295 393 T C -1.801 173.042 174.700 0.237 0.000 1.126 393 T CA 0.118 62.292 62.100 0.123 0.000 1.040 393 T CB 1.586 70.457 68.868 0.005 0.000 1.472 393 T HN 0.922 nan 8.240 nan 0.000 0.500 394 Y N -0.503 119.799 120.300 0.004 0.000 2.638 394 Y HA 0.780 5.332 4.550 0.004 0.000 0.335 394 Y C -1.409 174.499 175.900 0.013 0.000 1.155 394 Y CA -1.279 56.834 58.100 0.021 0.000 1.046 394 Y CB 1.123 39.612 38.460 0.048 0.000 1.303 394 Y HN 0.362 nan 8.280 nan 0.000 0.460 395 Q N 2.881 122.703 119.800 0.035 0.000 2.307 395 Q HA 0.437 4.780 4.340 0.004 0.000 0.262 395 Q C -0.801 175.226 176.000 0.044 0.000 0.961 395 Q CA -0.689 55.092 55.803 -0.037 0.000 0.882 395 Q CB 2.528 31.281 28.738 0.024 0.000 1.264 395 Q HN 0.795 nan 8.270 nan 0.000 0.446 396 L N 2.627 123.832 121.223 -0.032 0.000 2.426 396 L HA 0.126 4.468 4.340 0.004 0.000 0.271 396 L C 0.848 177.742 176.870 0.040 0.000 1.169 396 L CA -0.313 54.556 54.840 0.048 0.000 0.836 396 L CB 0.232 42.289 42.059 -0.004 0.000 1.112 396 L HN 0.206 nan 8.230 nan 0.000 0.465 397 K N 1.863 122.291 120.400 0.046 0.000 2.336 397 K HA -0.006 4.317 4.320 0.004 0.000 0.262 397 K C 0.598 177.181 176.600 -0.029 0.000 0.992 397 K CA -0.219 56.073 56.287 0.008 0.000 0.927 397 K CB 0.432 32.929 32.500 -0.004 0.000 0.956 397 K HN 0.452 nan 8.250 nan 0.000 0.495 398 D N 0.778 121.163 120.400 -0.025 0.000 2.116 398 D HA -0.171 4.472 4.640 0.004 0.000 0.193 398 D C 1.698 177.972 176.300 -0.043 0.000 0.998 398 D CA 2.316 56.293 54.000 -0.038 0.000 0.836 398 D CB -0.444 40.343 40.800 -0.023 0.000 0.951 398 D HN 0.752 nan 8.370 nan 0.000 0.449 399 T N -0.878 113.650 114.554 -0.043 0.000 2.759 399 T HA -0.172 4.181 4.350 0.004 0.000 0.269 399 T C 1.803 176.437 174.700 -0.110 0.000 1.042 399 T CA 1.339 63.419 62.100 -0.033 0.000 1.140 399 T CB -0.397 68.471 68.868 0.001 0.000 0.864 399 T HN 0.237 nan 8.240 nan 0.000 0.455 400 E N 0.634 120.685 120.200 -0.247 0.000 2.152 400 E HA 0.105 4.458 4.350 0.004 0.000 0.192 400 E C 2.068 178.722 176.600 0.090 0.000 0.983 400 E CA 0.598 56.860 56.400 -0.231 0.000 0.818 400 E CB -0.226 29.389 29.700 -0.142 0.000 0.758 400 E HN 0.327 nan 8.360 nan 0.000 0.467 401 L N 1.037 122.248 121.223 -0.020 0.000 2.027 401 L HA -0.141 4.201 4.340 0.004 0.000 0.206 401 L C 2.063 178.902 176.870 -0.051 0.000 1.074 401 L CA 1.423 56.202 54.840 -0.101 0.000 0.745 401 L CB -0.175 41.772 42.059 -0.187 0.000 0.898 401 L HN 0.106 nan 8.230 nan 0.000 0.433 402 I N -1.414 119.149 120.570 -0.011 0.000 2.118 402 I HA -0.405 3.768 4.170 0.004 0.000 0.241 402 I C 2.428 178.631 176.117 0.143 0.000 1.070 402 I CA 2.154 63.471 61.300 0.028 0.000 1.327 402 I CB -0.542 37.477 38.000 0.031 0.000 1.034 402 I HN 0.385 nan 8.210 nan 0.000 0.405 403 Y N 1.592 121.963 120.300 0.119 0.000 2.181 403 Y HA -0.206 4.347 4.550 0.004 0.000 0.288 403 Y C 2.363 178.454 175.900 0.318 0.000 1.146 403 Y CA 1.648 59.905 58.100 0.262 0.000 1.164 403 Y CB -0.837 37.782 38.460 0.265 0.000 0.982 403 Y HN 0.110 nan 8.280 nan 0.000 0.515 404 G N 0.146 109.161 108.800 0.358 0.000 2.514 404 G HA2 -0.357 3.605 3.960 0.004 0.000 0.217 404 G HA3 -0.357 3.605 3.960 0.004 0.000 0.217 404 G C 1.831 176.722 174.900 -0.014 0.000 1.198 404 G CA 1.422 46.633 45.100 0.185 0.000 0.780 404 G HN 0.631 nan 8.290 nan 0.000 0.565 405 A N 0.660 123.452 122.820 -0.047 0.000 1.902 405 A HA -0.013 4.309 4.320 0.004 0.000 0.217 405 A C 2.325 179.957 177.584 0.081 0.000 1.181 405 A CA 2.030 54.030 52.037 -0.063 0.000 0.623 405 A CB -0.365 18.595 19.000 -0.067 0.000 0.818 405 A HN 0.408 nan 8.150 nan 0.000 0.443 406 K N -1.370 119.116 120.400 0.143 0.000 2.097 406 K HA -0.176 4.146 4.320 0.004 0.000 0.206 406 K C 1.954 178.634 176.600 0.133 0.000 1.049 406 K CA 1.761 58.212 56.287 0.274 0.000 0.933 406 K CB -0.317 32.365 32.500 0.304 0.000 0.717 406 K HN 0.652 nan 8.250 nan 0.000 0.442 407 H N 0.143 119.155 119.070 -0.097 0.000 2.395 407 H HA 0.041 4.599 4.556 0.004 0.000 0.299 407 H C 1.992 177.225 175.328 -0.158 0.000 1.070 407 H CA 1.291 57.187 56.048 -0.254 0.000 1.356 407 H CB -0.120 29.383 29.762 -0.430 0.000 1.401 407 H HN 0.248 nan 8.280 nan 0.000 0.524 408 A N 0.528 123.297 122.820 -0.084 0.000 1.948 408 A HA -0.236 4.087 4.320 0.004 0.000 0.220 408 A C 2.053 179.708 177.584 0.118 0.000 1.177 408 A CA 1.712 53.602 52.037 -0.245 0.000 0.636 408 A CB -0.956 17.479 19.000 -0.941 0.000 0.815 408 A HN 0.607 nan 8.150 nan 0.000 0.449 409 W N 0.514 121.847 121.300 0.054 0.000 2.381 409 W HA -0.083 4.579 4.660 0.004 0.000 0.321 409 W C 2.385 178.874 176.519 -0.051 0.000 1.196 409 W CA 1.409 58.807 57.345 0.089 0.000 1.304 409 W CB -0.960 28.537 29.460 0.062 0.000 1.166 409 W HN 0.346 nan 8.180 nan 0.000 0.473 410 R N 0.275 120.694 120.500 -0.135 0.000 2.174 410 R HA -0.245 4.097 4.340 0.004 0.000 0.253 410 R C 1.531 177.645 176.300 -0.311 0.000 1.165 410 R CA 2.014 57.772 56.100 -0.570 0.000 0.984 410 R CB -0.515 29.012 30.300 -1.288 0.000 0.873 410 R HN 0.177 nan 8.270 nan 0.000 0.456 411 N N -0.139 118.467 118.700 -0.157 0.000 2.422 411 N HA 0.023 4.765 4.740 0.004 0.000 0.181 411 N C -0.271 175.224 175.510 -0.024 0.000 1.080 411 N CA 0.678 53.675 53.050 -0.088 0.000 0.893 411 N CB 0.365 38.817 38.487 -0.057 0.000 0.973 411 N HN 0.151 nan 8.380 nan 0.000 0.456 412 A N 1.140 123.999 122.820 0.065 0.000 2.541 412 A HA 0.147 4.469 4.320 0.004 0.000 0.293 412 A C 1.402 178.998 177.584 0.019 0.000 1.307 412 A CA -0.103 51.984 52.037 0.083 0.000 0.978 412 A CB -0.314 18.796 19.000 0.183 0.000 1.111 412 A HN 0.288 nan 8.150 nan 0.000 0.535 413 S N 2.580 118.250 115.700 -0.050 0.000 2.474 413 S HA -0.142 4.330 4.470 0.004 0.000 0.235 413 S C 1.440 175.995 174.600 -0.074 0.000 0.997 413 S CA 1.044 59.204 58.200 -0.065 0.000 0.949 413 S CB -0.186 62.937 63.200 -0.127 0.000 0.766 413 S HN 0.750 nan 8.310 nan 0.000 0.517 414 R N -0.343 120.083 120.500 -0.125 0.000 2.317 414 R HA 0.274 4.616 4.340 0.004 0.000 0.208 414 R C 0.105 176.404 176.300 -0.001 0.000 0.914 414 R CA -0.001 56.026 56.100 -0.121 0.000 1.060 414 R CB -0.057 29.982 30.300 -0.436 0.000 1.015 414 R HN 0.433 nan 8.270 nan 0.000 0.498 415 C N 0.351 119.648 119.300 -0.005 0.000 2.255 415 C HA 0.239 4.702 4.460 0.004 0.000 0.326 415 C C 1.875 176.828 174.990 -0.062 0.000 1.258 415 C CA -0.709 58.331 59.018 0.038 0.000 1.676 415 C CB 0.528 28.366 27.740 0.163 0.000 2.314 415 C HN 0.271 nan 8.230 nan 0.000 0.509 416 V N 5.885 125.718 119.914 -0.136 0.000 3.041 416 V HA 0.152 4.275 4.120 0.004 0.000 0.260 416 V C 1.930 178.053 176.094 0.048 0.000 1.105 416 V CA 2.266 64.405 62.300 -0.268 0.000 1.125 416 V CB -0.138 31.543 31.823 -0.237 0.000 0.730 416 V HN 1.078 nan 8.190 nan 0.000 0.479 417 G N -0.736 108.118 108.800 0.090 0.000 3.262 417 G HA2 -0.004 3.959 3.960 0.004 0.000 0.228 417 G HA3 -0.004 3.959 3.960 0.004 0.000 0.228 417 G C 1.321 176.245 174.900 0.040 0.000 1.197 417 G CA -0.275 44.886 45.100 0.102 0.000 0.819 417 G HN 0.450 nan 8.290 nan 0.000 0.531 418 R N -0.271 120.210 120.500 -0.032 0.000 2.280 418 R HA 0.137 4.480 4.340 0.004 0.000 0.207 418 R C 2.056 177.875 176.300 -0.802 0.000 1.043 418 R CA 0.069 55.894 56.100 -0.458 0.000 1.006 418 R CB -0.202 29.947 30.300 -0.252 0.000 0.885 418 R HN 0.431 nan 8.270 nan 0.000 0.467 419 I N 1.285 121.470 120.570 -0.641 0.000 2.623 419 I HA -0.296 3.876 4.170 0.004 0.000 0.261 419 I C 1.344 177.249 176.117 -0.353 0.000 1.204 419 I CA 1.418 62.431 61.300 -0.478 0.000 1.444 419 I CB 0.157 38.103 38.000 -0.090 0.000 1.094 419 I HN 0.213 nan 8.210 nan 0.000 0.451 420 Q N 0.060 119.597 119.800 -0.439 0.000 2.319 420 Q HA -0.072 4.270 4.340 0.004 0.000 0.202 420 Q C 1.606 177.066 176.000 -0.900 0.000 0.896 420 Q CA 0.344 55.890 55.803 -0.429 0.000 0.942 420 Q CB -0.184 28.483 28.738 -0.119 0.000 1.083 420 Q HN 0.800 nan 8.270 nan 0.000 0.510 421 W N 1.682 122.147 121.300 -1.392 0.000 2.292 421 W HA -0.249 4.413 4.660 0.004 0.000 0.304 421 W C 1.245 177.436 176.519 -0.547 0.000 1.228 421 W CA 1.664 58.122 57.345 -1.479 0.000 1.241 421 W CB -1.270 27.546 29.460 -1.072 0.000 1.142 421 W HN 0.133 nan 8.180 nan 0.000 0.520 422 S N 0.576 115.448 115.700 -1.381 0.000 2.561 422 S HA 0.006 4.478 4.470 0.004 0.000 0.225 422 S C 1.307 175.640 174.600 -0.446 0.000 0.977 422 S CA 0.762 58.285 58.200 -1.128 0.000 0.926 422 S CB -0.356 62.025 63.200 -1.364 0.000 0.769 422 S HN 0.344 nan 8.310 nan 0.000 0.533 423 K N 0.645 120.893 120.400 -0.253 0.000 2.397 423 K HA 0.349 4.671 4.320 0.004 0.000 0.202 423 K C -0.318 176.327 176.600 0.075 0.000 1.022 423 K CA -0.330 55.922 56.287 -0.059 0.000 1.141 423 K CB 0.152 32.646 32.500 -0.010 0.000 0.857 423 K HN 0.269 nan 8.250 nan 0.000 0.514 424 L N 1.934 123.239 121.223 0.136 0.000 2.410 424 L HA 0.075 4.418 4.340 0.004 0.000 0.273 424 L C -0.153 176.692 176.870 -0.041 0.000 1.144 424 L CA 0.064 54.988 54.840 0.140 0.000 0.863 424 L CB 0.636 42.846 42.059 0.250 0.000 1.140 424 L HN 0.016 nan 8.230 nan 0.000 0.463 425 Q N 3.360 123.080 119.800 -0.133 0.000 2.288 425 Q HA 0.399 4.742 4.340 0.004 0.000 0.258 425 Q C -1.303 174.338 176.000 -0.597 0.000 0.957 425 Q CA -0.016 55.538 55.803 -0.415 0.000 0.919 425 Q CB 0.998 29.387 28.738 -0.581 0.000 1.185 425 Q HN 0.549 nan 8.270 nan 0.000 0.408 426 V N 5.915 125.469 119.914 -0.599 0.000 2.398 426 V HA 0.426 4.548 4.120 0.004 0.000 0.286 426 V C -0.772 174.943 176.094 -0.633 0.000 1.026 426 V CA -0.575 61.435 62.300 -0.483 0.000 0.868 426 V CB 0.664 32.336 31.823 -0.252 0.000 0.982 426 V HN 0.628 nan 8.190 nan 0.000 0.443 427 F N 2.642 122.456 119.950 -0.226 0.000 2.388 427 F HA 0.396 4.926 4.527 0.004 0.000 0.358 427 F C 0.369 176.001 175.800 -0.280 0.000 1.122 427 F CA -1.072 56.794 58.000 -0.224 0.000 1.056 427 F CB 1.170 40.051 39.000 -0.198 0.000 1.155 427 F HN 0.432 nan 8.300 nan 0.000 0.461 428 D N 3.138 123.510 120.400 -0.046 0.000 2.365 428 D HA 0.407 5.050 4.640 0.004 0.000 0.237 428 D C 0.002 176.144 176.300 -0.263 0.000 1.190 428 D CA 0.022 53.922 54.000 -0.166 0.000 0.867 428 D CB 1.237 41.978 40.800 -0.098 0.000 1.050 428 D HN 0.612 nan 8.370 nan 0.000 0.491 429 A N 4.617 127.125 122.820 -0.520 0.000 2.701 429 A HA 0.178 4.500 4.320 0.004 0.000 0.297 429 A C 1.498 178.834 177.584 -0.414 0.000 1.197 429 A CA -0.434 51.082 52.037 -0.869 0.000 0.963 429 A CB 0.001 17.985 19.000 -1.692 0.000 1.175 429 A HN 0.567 nan 8.150 nan 0.000 0.531 430 R N 0.527 120.891 120.500 -0.227 0.000 2.285 430 R HA -0.087 4.255 4.340 0.004 0.000 0.213 430 R C 0.752 177.018 176.300 -0.056 0.000 1.068 430 R CA 1.241 57.267 56.100 -0.123 0.000 1.004 430 R CB 0.004 30.268 30.300 -0.060 0.000 0.873 430 R HN 0.662 nan 8.270 nan 0.000 0.467 431 D N -0.593 119.809 120.400 0.003 0.000 2.340 431 D HA -0.065 4.578 4.640 0.004 0.000 0.220 431 D C 0.343 176.740 176.300 0.162 0.000 1.039 431 D CA -0.196 53.857 54.000 0.088 0.000 0.866 431 D CB -0.487 40.384 40.800 0.120 0.000 0.913 431 D HN -0.015 nan 8.370 nan 0.000 0.523 432 C N 1.431 120.836 119.300 0.176 0.000 2.642 432 C HA 0.304 4.766 4.460 0.004 0.000 0.420 432 C C 1.911 177.115 174.990 0.356 0.000 1.349 432 C CA 1.042 60.258 59.018 0.330 0.000 1.821 432 C CB -0.232 27.758 27.740 0.416 0.000 2.637 432 C HN 0.612 nan 8.230 nan 0.000 0.605 433 T N 0.082 114.860 114.554 0.374 0.000 2.969 433 T HA 0.248 4.601 4.350 0.004 0.000 0.258 433 T C 0.302 175.157 174.700 0.258 0.000 0.962 433 T CA 0.577 62.897 62.100 0.367 0.000 0.903 433 T CB -0.028 68.979 68.868 0.232 0.000 1.177 433 T HN 0.839 nan 8.240 nan 0.000 0.511 434 T N -1.636 113.056 114.554 0.230 0.000 2.901 434 T HA 0.814 5.166 4.350 0.004 0.000 0.293 434 T C 1.418 176.191 174.700 0.122 0.000 1.084 434 T CA -0.221 61.965 62.100 0.143 0.000 1.008 434 T CB 1.538 70.516 68.868 0.183 0.000 1.170 434 T HN 0.093 nan 8.240 nan 0.000 0.509 435 A N 0.246 123.110 122.820 0.074 0.000 1.902 435 A HA -0.049 4.274 4.320 0.004 0.000 0.217 435 A C 1.973 179.507 177.584 -0.084 0.000 1.181 435 A CA 1.941 53.996 52.037 0.030 0.000 0.623 435 A CB -1.535 17.537 19.000 0.120 0.000 0.818 435 A HN 1.025 nan 8.150 nan 0.000 0.443 436 H N -0.675 118.451 119.070 0.093 0.000 2.319 436 H HA -0.077 4.482 4.556 0.004 0.000 0.299 436 H C 2.398 177.709 175.328 -0.029 0.000 1.092 436 H CA 1.801 57.834 56.048 -0.024 0.000 1.302 436 H CB -0.378 29.473 29.762 0.148 0.000 1.373 436 H HN 0.494 nan 8.280 nan 0.000 0.497 437 G N 0.162 109.073 108.800 0.185 0.000 2.446 437 G HA2 -0.302 3.660 3.960 0.004 0.000 0.217 437 G HA3 -0.302 3.660 3.960 0.004 0.000 0.217 437 G C 1.618 176.668 174.900 0.249 0.000 1.168 437 G CA 1.289 46.508 45.100 0.200 0.000 0.771 437 G HN 0.296 nan 8.290 nan 0.000 0.551 438 M N -0.552 119.139 119.600 0.151 0.000 2.086 438 M HA 0.042 4.524 4.480 0.004 0.000 0.261 438 M C 2.336 178.711 176.300 0.124 0.000 1.067 438 M CA 1.325 56.677 55.300 0.087 0.000 1.116 438 M CB -0.489 31.923 32.600 -0.313 0.000 1.348 438 M HN 0.279 nan 8.290 nan 0.000 0.407 439 F N 1.328 121.092 119.950 -0.310 0.000 2.120 439 F HA -0.322 4.207 4.527 0.004 0.000 0.300 439 F C 2.129 177.825 175.800 -0.174 0.000 1.095 439 F CA 1.950 59.702 58.000 -0.413 0.000 1.249 439 F CB -0.184 38.179 39.000 -1.061 0.000 0.995 439 F HN 0.195 nan 8.300 nan 0.000 0.480 440 N N -0.610 117.948 118.700 -0.237 0.000 2.142 440 N HA -0.237 4.506 4.740 0.004 0.000 0.186 440 N C 1.770 177.132 175.510 -0.246 0.000 1.023 440 N CA 1.852 54.710 53.050 -0.319 0.000 0.852 440 N CB -0.639 37.715 38.487 -0.222 0.000 0.998 440 N HN 0.452 nan 8.380 nan 0.000 0.424 441 Y N 0.495 120.768 120.300 -0.045 0.000 2.165 441 Y HA -0.102 4.451 4.550 0.004 0.000 0.286 441 Y C 2.104 177.978 175.900 -0.043 0.000 1.155 441 Y CA 1.190 59.281 58.100 -0.014 0.000 1.164 441 Y CB -0.088 38.475 38.460 0.172 0.000 0.978 441 Y HN 0.134 nan 8.280 nan 0.000 0.513 442 I N -1.562 119.104 120.570 0.160 0.000 2.315 442 I HA -0.332 3.841 4.170 0.004 0.000 0.248 442 I C 2.252 178.320 176.117 -0.081 0.000 1.117 442 I CA 0.790 62.121 61.300 0.052 0.000 1.404 442 I CB -0.608 37.434 38.000 0.070 0.000 1.071 442 I HN 0.335 nan 8.210 nan 0.000 0.419 443 C N 1.035 120.183 119.300 -0.254 0.000 2.432 443 C HA -0.137 4.326 4.460 0.004 0.000 0.277 443 C C 2.602 177.508 174.990 -0.141 0.000 1.249 443 C CA 0.845 59.703 59.018 -0.265 0.000 1.725 443 C CB -1.422 26.039 27.740 -0.466 0.000 2.028 443 C HN 0.555 nan 8.230 nan 0.000 0.477 444 N N -0.122 118.477 118.700 -0.168 0.000 2.223 444 N HA -0.144 4.598 4.740 0.004 0.000 0.185 444 N C 1.429 176.863 175.510 -0.126 0.000 1.016 444 N CA 1.359 54.304 53.050 -0.175 0.000 0.863 444 N CB -0.782 37.534 38.487 -0.286 0.000 0.983 444 N HN 0.787 nan 8.380 nan 0.000 0.429 445 H N 0.015 118.969 119.070 -0.192 0.000 2.333 445 H HA 0.059 4.617 4.556 0.004 0.000 0.302 445 H C 1.814 177.180 175.328 0.063 0.000 1.075 445 H CA 1.031 57.037 56.048 -0.069 0.000 1.348 445 H CB 0.173 29.929 29.762 -0.009 0.000 1.393 445 H HN -0.120 nan 8.280 nan 0.000 0.509 446 V N 1.217 121.275 119.914 0.239 0.000 2.332 446 V HA -0.268 3.855 4.120 0.004 0.000 0.248 446 V C 2.494 178.676 176.094 0.146 0.000 1.055 446 V CA 2.300 64.701 62.300 0.169 0.000 1.038 446 V CB -0.517 31.329 31.823 0.037 0.000 0.651 446 V HN 0.418 nan 8.190 nan 0.000 0.450 447 K N -0.955 119.500 120.400 0.093 0.000 2.025 447 K HA -0.219 4.103 4.320 0.004 0.000 0.207 447 K C 2.270 178.935 176.600 0.108 0.000 1.049 447 K CA 1.778 58.107 56.287 0.070 0.000 0.933 447 K CB -0.360 32.154 32.500 0.024 0.000 0.714 447 K HN 0.532 nan 8.250 nan 0.000 0.438 448 Y N 0.718 121.037 120.300 0.032 0.000 2.145 448 Y HA -0.240 4.313 4.550 0.004 0.000 0.286 448 Y C 1.980 177.944 175.900 0.106 0.000 1.145 448 Y CA 1.914 60.060 58.100 0.076 0.000 1.148 448 Y CB -0.363 38.177 38.460 0.132 0.000 0.981 448 Y HN 0.160 nan 8.280 nan 0.000 0.507 449 A N -0.631 122.390 122.820 0.335 0.000 1.902 449 A HA -0.159 4.164 4.320 0.004 0.000 0.217 449 A C 2.198 179.858 177.584 0.127 0.000 1.181 449 A CA 2.181 54.371 52.037 0.255 0.000 0.623 449 A CB -1.310 17.887 19.000 0.329 0.000 0.818 449 A HN 0.529 nan 8.150 nan 0.000 0.443 450 T N -0.177 114.447 114.554 0.117 0.000 2.737 450 T HA -0.122 4.231 4.350 0.004 0.000 0.265 450 T C 1.087 175.799 174.700 0.020 0.000 1.038 450 T CA 1.378 63.528 62.100 0.085 0.000 1.144 450 T CB -0.432 68.484 68.868 0.080 0.000 0.866 450 T HN 0.701 nan 8.240 nan 0.000 0.434 451 N N 1.137 119.820 118.700 -0.029 0.000 2.714 451 N HA -0.234 4.509 4.740 0.004 0.000 0.252 451 N C -0.230 175.254 175.510 -0.044 0.000 1.014 451 N CA 0.782 53.786 53.050 -0.077 0.000 0.735 451 N CB -1.655 36.741 38.487 -0.152 0.000 0.924 451 N HN 0.557 nan 8.380 nan 0.000 0.540 452 K N -1.984 118.403 120.400 -0.021 0.000 3.020 452 K HA -0.235 4.088 4.320 0.004 0.000 0.266 452 K C 1.122 177.708 176.600 -0.024 0.000 1.067 452 K CA 1.206 57.481 56.287 -0.020 0.000 0.780 452 K CB -1.617 30.867 32.500 -0.026 0.000 1.220 452 K HN 1.017 nan 8.250 nan 0.000 0.483 453 G N 0.287 109.080 108.800 -0.011 0.000 2.259 453 G HA2 -0.322 3.640 3.960 0.004 0.000 0.217 453 G HA3 -0.322 3.640 3.960 0.004 0.000 0.217 453 G C -0.133 174.755 174.900 -0.020 0.000 1.001 453 G CA 0.067 45.160 45.100 -0.012 0.000 0.627 453 G HN 0.456 nan 8.290 nan 0.000 0.501 454 N N 1.347 120.021 118.700 -0.043 0.000 2.807 454 N HA 0.396 5.139 4.740 0.004 0.000 0.259 454 N C -0.018 175.457 175.510 -0.058 0.000 1.149 454 N CA -0.565 52.441 53.050 -0.073 0.000 1.042 454 N CB -0.069 38.370 38.487 -0.080 0.000 1.367 454 N HN 0.141 nan 8.380 nan 0.000 0.516 455 L N 2.689 123.896 121.223 -0.028 0.000 2.456 455 L HA 0.211 4.554 4.340 0.004 0.000 0.272 455 L C 0.697 177.679 176.870 0.188 0.000 1.189 455 L CA 0.627 55.533 54.840 0.110 0.000 0.846 455 L CB 0.584 42.802 42.059 0.265 0.000 1.111 455 L HN 0.381 nan 8.230 nan 0.000 0.475 456 R N 0.970 121.606 120.500 0.225 0.000 2.561 456 R HA 0.468 4.811 4.340 0.004 0.000 0.297 456 R C -0.584 175.905 176.300 0.316 0.000 0.969 456 R CA -0.641 55.611 56.100 0.253 0.000 0.879 456 R CB 1.964 32.275 30.300 0.019 0.000 1.178 456 R HN 0.744 nan 8.270 nan 0.000 0.445 457 S N 1.571 117.455 115.700 0.306 0.000 2.565 457 S HA 0.752 5.224 4.470 0.004 0.000 0.274 457 S C -0.263 174.382 174.600 0.074 0.000 1.309 457 S CA -0.410 57.862 58.200 0.120 0.000 1.043 457 S CB 1.642 64.830 63.200 -0.021 0.000 0.939 457 S HN 0.724 nan 8.310 nan 0.000 0.504 458 A N 2.657 125.459 122.820 -0.030 0.000 2.604 458 A HA 0.753 5.075 4.320 0.004 0.000 0.295 458 A C -1.316 176.209 177.584 -0.099 0.000 1.067 458 A CA -0.778 51.166 52.037 -0.156 0.000 0.683 458 A CB 1.102 19.969 19.000 -0.222 0.000 1.281 458 A HN 1.185 nan 8.150 nan 0.000 0.407 459 I N 0.780 121.285 120.570 -0.107 0.000 2.582 459 I HA 0.636 4.808 4.170 0.004 0.000 0.292 459 I C -0.875 175.296 176.117 0.089 0.000 1.066 459 I CA -0.084 61.272 61.300 0.092 0.000 1.053 459 I CB 2.346 40.372 38.000 0.042 0.000 1.241 459 I HN 0.608 nan 8.210 nan 0.000 0.421 460 T N 7.982 122.655 114.554 0.198 0.000 2.770 460 T HA 0.569 4.922 4.350 0.004 0.000 0.283 460 T C -0.304 174.188 174.700 -0.347 0.000 0.988 460 T CA -0.249 61.820 62.100 -0.053 0.000 0.957 460 T CB 0.746 69.590 68.868 -0.040 0.000 0.930 460 T HN 0.288 nan 8.240 nan 0.000 0.443 461 I N 4.153 124.431 120.570 -0.486 0.000 2.382 461 I HA 0.416 4.588 4.170 0.004 0.000 0.285 461 I C -0.550 175.252 176.117 -0.526 0.000 1.007 461 I CA -0.729 60.313 61.300 -0.430 0.000 1.142 461 I CB 0.818 38.560 38.000 -0.430 0.000 1.289 461 I HN 0.456 nan 8.210 nan 0.000 0.453 462 F N 6.429 126.307 119.950 -0.119 0.000 2.362 462 F HA 0.470 4.999 4.527 0.004 0.000 0.311 462 F C -1.949 173.710 175.800 -0.235 0.000 1.161 462 F CA -2.388 55.462 58.000 -0.249 0.000 1.085 462 F CB -0.123 38.757 39.000 -0.199 0.000 1.311 462 F HN 0.222 nan 8.300 nan 0.000 0.524 463 P HA 0.046 nan 4.420 nan 0.000 0.268 463 P C -1.055 176.133 177.300 -0.187 0.000 1.205 463 P CA -0.420 62.496 63.100 -0.305 0.000 0.771 463 P CB 0.265 31.638 31.700 -0.544 0.000 0.858 464 Q N 2.808 122.469 119.800 -0.232 0.000 2.479 464 Q HA 0.030 4.372 4.340 0.004 0.000 0.267 464 Q C 0.149 176.012 176.000 -0.228 0.000 1.071 464 Q CA -0.373 55.111 55.803 -0.531 0.000 0.935 464 Q CB 0.610 28.762 28.738 -0.977 0.000 1.295 464 Q HN 0.348 nan 8.270 nan 0.000 0.476 465 R N 0.979 121.353 120.500 -0.210 0.000 2.522 465 R HA 0.004 4.347 4.340 0.004 0.000 0.284 465 R C 0.225 176.471 176.300 -0.090 0.000 1.032 465 R CA 0.907 56.962 56.100 -0.074 0.000 1.049 465 R CB 0.538 30.797 30.300 -0.069 0.000 0.956 465 R HN 0.949 nan 8.270 nan 0.000 0.422 466 T N -0.017 114.527 114.554 -0.017 0.000 3.608 466 T HA -0.020 4.333 4.350 0.004 0.000 0.213 466 T C 0.994 175.690 174.700 -0.007 0.000 0.897 466 T CA 0.406 62.488 62.100 -0.030 0.000 1.533 466 T CB -0.302 68.544 68.868 -0.036 0.000 1.504 466 T HN 0.721 nan 8.240 nan 0.000 0.446 467 D N 0.818 121.236 120.400 0.030 0.000 2.339 467 D HA 0.266 4.909 4.640 0.004 0.000 0.217 467 D C 1.614 177.953 176.300 0.064 0.000 1.050 467 D CA 0.615 54.644 54.000 0.048 0.000 0.856 467 D CB -0.560 40.277 40.800 0.062 0.000 0.922 467 D HN 0.927 nan 8.370 nan 0.000 0.518 468 G N 0.817 109.661 108.800 0.074 0.000 2.162 468 G HA2 -0.373 3.589 3.960 0.004 0.000 0.260 468 G HA3 -0.373 3.589 3.960 0.004 0.000 0.260 468 G C 0.955 175.890 174.900 0.059 0.000 0.976 468 G CA 0.544 45.676 45.100 0.053 0.000 0.655 468 G HN 0.473 nan 8.290 nan 0.000 0.533 469 K N -0.825 119.646 120.400 0.117 0.000 2.358 469 K HA 0.247 4.570 4.320 0.004 0.000 0.197 469 K C 0.781 177.301 176.600 -0.134 0.000 1.025 469 K CA 0.306 56.604 56.287 0.018 0.000 1.104 469 K CB 0.329 32.842 32.500 0.022 0.000 0.855 469 K HN 0.510 nan 8.250 nan 0.000 0.531 470 H N 0.102 119.184 119.070 0.020 0.000 2.510 470 H HA 0.170 4.728 4.556 0.004 0.000 0.266 470 H C -1.010 174.347 175.328 0.049 0.000 1.146 470 H CA -0.820 55.240 56.048 0.020 0.000 0.993 470 H CB 0.180 29.970 29.762 0.046 0.000 1.727 470 H HN -0.012 nan 8.280 nan 0.000 0.590 471 D N 0.534 121.004 120.400 0.117 0.000 2.488 471 D HA -0.038 4.605 4.640 0.004 0.000 0.238 471 D C -0.117 176.249 176.300 0.111 0.000 1.138 471 D CA 0.623 54.711 54.000 0.147 0.000 0.873 471 D CB 0.367 41.214 40.800 0.078 0.000 1.183 471 D HN 0.107 nan 8.370 nan 0.000 0.458 472 F N 2.564 122.539 119.950 0.041 0.000 2.394 472 F HA 0.408 4.937 4.527 0.004 0.000 0.340 472 F C 0.982 176.800 175.800 0.031 0.000 1.105 472 F CA -0.206 57.804 58.000 0.017 0.000 1.124 472 F CB 0.799 39.814 39.000 0.025 0.000 1.145 472 F HN -0.107 nan 8.300 nan 0.000 0.505 473 R N 1.629 122.224 120.500 0.159 0.000 2.698 473 R HA 0.532 4.874 4.340 0.004 0.000 0.275 473 R C -1.726 174.691 176.300 0.194 0.000 1.001 473 R CA -0.980 55.217 56.100 0.161 0.000 0.896 473 R CB 2.076 32.451 30.300 0.125 0.000 1.218 473 R HN 0.352 nan 8.270 nan 0.000 0.462 474 V N 3.027 123.046 119.914 0.176 0.000 2.333 474 V HA 0.154 4.276 4.120 0.004 0.000 0.274 474 V C 0.435 176.695 176.094 0.277 0.000 1.028 474 V CA -0.479 61.936 62.300 0.191 0.000 0.851 474 V CB 1.149 33.037 31.823 0.109 0.000 1.000 474 V HN 0.730 nan 8.190 nan 0.000 0.456 475 W N 2.383 123.732 121.300 0.082 0.000 2.402 475 W HA -0.025 4.637 4.660 0.004 0.000 0.286 475 W C 1.117 177.702 176.519 0.111 0.000 1.221 475 W CA -0.120 57.357 57.345 0.220 0.000 1.257 475 W CB -0.689 29.023 29.460 0.420 0.000 1.120 475 W HN 0.531 nan 8.180 nan 0.000 0.551 476 N N 0.099 118.854 118.700 0.092 0.000 2.395 476 N HA -0.010 4.733 4.740 0.004 0.000 0.246 476 N C 1.309 176.656 175.510 -0.272 0.000 1.246 476 N CA 0.978 53.755 53.050 -0.455 0.000 0.879 476 N CB 0.631 38.923 38.487 -0.326 0.000 1.098 476 N HN -0.083 nan 8.380 nan 0.000 0.444 477 S N 0.683 116.183 115.700 -0.332 0.000 2.425 477 S HA 0.000 4.473 4.470 0.004 0.000 0.225 477 S C 0.277 174.763 174.600 -0.189 0.000 1.024 477 S CA 0.485 58.576 58.200 -0.181 0.000 0.951 477 S CB 0.067 63.208 63.200 -0.100 0.000 0.796 477 S HN 0.642 nan 8.310 nan 0.000 0.498 478 Q N -0.488 119.180 119.800 -0.220 0.000 2.423 478 Q HA 0.546 4.889 4.340 0.004 0.000 0.278 478 Q C 0.216 176.064 176.000 -0.253 0.000 1.097 478 Q CA -0.546 55.124 55.803 -0.221 0.000 0.809 478 Q CB 2.014 30.662 28.738 -0.151 0.000 1.391 478 Q HN 0.082 nan 8.270 nan 0.000 0.428 479 L N 0.538 121.612 121.223 -0.247 0.000 2.093 479 L HA 0.029 4.371 4.340 0.004 0.000 0.208 479 L C 0.489 177.201 176.870 -0.263 0.000 1.085 479 L CA 1.207 55.918 54.840 -0.215 0.000 0.755 479 L CB 0.024 41.959 42.059 -0.206 0.000 0.904 479 L HN 0.487 nan 8.230 nan 0.000 0.435 480 I N -0.158 120.169 120.570 -0.405 0.000 2.389 480 I HA 0.388 4.560 4.170 0.004 0.000 0.288 480 I C -0.280 175.253 176.117 -0.975 0.000 0.999 480 I CA -0.403 60.499 61.300 -0.663 0.000 1.129 480 I CB 1.639 39.166 38.000 -0.789 0.000 1.288 480 I HN 0.083 nan 8.210 nan 0.000 0.444 481 R N 4.270 124.311 120.500 -0.764 0.000 2.664 481 R HA 0.411 4.754 4.340 0.004 0.000 0.266 481 R C -1.788 174.291 176.300 -0.369 0.000 1.046 481 R CA -0.955 54.802 56.100 -0.571 0.000 0.885 481 R CB 2.479 32.636 30.300 -0.239 0.000 1.254 481 R HN 0.428 nan 8.270 nan 0.000 0.465 482 Y N 0.596 120.913 120.300 0.029 0.000 2.308 482 Y HA 0.440 4.993 4.550 0.004 0.000 0.329 482 Y C 0.919 176.865 175.900 0.077 0.000 1.111 482 Y CA -0.681 57.487 58.100 0.112 0.000 1.179 482 Y CB 1.439 40.046 38.460 0.245 0.000 1.201 482 Y HN 0.611 nan 8.280 nan 0.000 0.483 483 A N 2.079 125.032 122.820 0.222 0.000 2.466 483 A HA 0.517 4.839 4.320 0.004 0.000 0.238 483 A C 0.523 177.991 177.584 -0.194 0.000 1.074 483 A CA 0.330 52.346 52.037 -0.035 0.000 0.774 483 A CB -0.210 18.755 19.000 -0.057 0.000 1.015 483 A HN 0.893 nan 8.150 nan 0.000 0.498 484 G N -0.411 108.189 108.800 -0.333 0.000 2.495 484 G HA2 0.582 4.545 3.960 0.004 0.000 0.318 484 G HA3 0.582 4.545 3.960 0.004 0.000 0.318 484 G C -1.367 173.301 174.900 -0.386 0.000 1.257 484 G CA -0.324 44.609 45.100 -0.278 0.000 0.962 484 G HN 0.572 nan 8.290 nan 0.000 0.483 485 Y N 0.984 121.297 120.300 0.021 0.000 2.327 485 Y HA 0.409 4.961 4.550 0.004 0.000 0.325 485 Y C 0.313 176.209 175.900 -0.007 0.000 0.999 485 Y CA -1.066 57.042 58.100 0.014 0.000 1.195 485 Y CB 2.488 40.955 38.460 0.011 0.000 1.132 485 Y HN 0.410 nan 8.280 nan 0.000 0.455 486 K N 3.343 123.820 120.400 0.127 0.000 2.276 486 K HA 0.234 4.557 4.320 0.004 0.000 0.283 486 K C -0.394 176.243 176.600 0.062 0.000 1.044 486 K CA -0.219 56.108 56.287 0.067 0.000 0.944 486 K CB 0.587 33.111 32.500 0.040 0.000 1.012 486 K HN 0.514 nan 8.250 nan 0.000 0.472 487 Q N 4.258 124.082 119.800 0.039 0.000 2.205 487 Q HA 0.229 4.571 4.340 0.004 0.000 0.249 487 Q C -1.720 174.286 176.000 0.009 0.000 0.948 487 Q CA -1.969 53.846 55.803 0.019 0.000 0.895 487 Q CB 0.747 29.490 28.738 0.009 0.000 1.249 487 Q HN 0.450 nan 8.270 nan 0.000 0.458 488 P HA -0.160 nan 4.420 nan 0.000 0.220 488 P C 0.460 177.759 177.300 -0.002 0.000 1.148 488 P CA 1.275 64.374 63.100 -0.003 0.000 0.803 488 P CB 0.182 31.877 31.700 -0.009 0.000 0.782 489 D N -1.666 118.732 120.400 -0.003 0.000 2.371 489 D HA 0.027 4.670 4.640 0.004 0.000 0.221 489 D C 1.487 177.788 176.300 0.001 0.000 0.986 489 D CA 0.973 54.972 54.000 -0.002 0.000 0.899 489 D CB -0.945 39.852 40.800 -0.005 0.000 0.902 489 D HN 0.241 nan 8.370 nan 0.000 0.530 490 G N -0.296 108.507 108.800 0.005 0.000 2.176 490 G HA2 -0.270 3.693 3.960 0.004 0.000 0.232 490 G HA3 -0.270 3.693 3.960 0.004 0.000 0.232 490 G C 0.464 175.369 174.900 0.008 0.000 0.986 490 G CA 0.398 45.502 45.100 0.007 0.000 0.643 490 G HN 0.825 nan 8.290 nan 0.000 0.522 491 S N -0.430 115.274 115.700 0.007 0.000 2.655 491 S HA 0.768 5.240 4.470 0.004 0.000 0.265 491 S C 0.065 174.671 174.600 0.010 0.000 1.240 491 S CA 0.578 58.782 58.200 0.006 0.000 0.986 491 S CB 1.896 65.097 63.200 0.002 0.000 0.985 491 S HN 0.671 nan 8.310 nan 0.000 0.562 492 T N 1.198 115.754 114.554 0.002 0.000 2.863 492 T HA 0.590 4.942 4.350 0.004 0.000 0.285 492 T C -1.148 173.553 174.700 0.001 0.000 1.009 492 T CA -0.546 61.556 62.100 0.005 0.000 0.989 492 T CB 1.293 70.146 68.868 -0.025 0.000 1.004 492 T HN 0.562 nan 8.240 nan 0.000 0.455 493 L N 2.570 123.826 121.223 0.055 0.000 2.329 493 L HA 0.779 5.122 4.340 0.004 0.000 0.279 493 L C 0.640 177.555 176.870 0.075 0.000 1.014 493 L CA 1.017 55.898 54.840 0.069 0.000 0.814 493 L CB 0.456 42.587 42.059 0.120 0.000 1.257 493 L HN 1.012 nan 8.230 nan 0.000 0.424 494 G N 3.805 112.567 108.800 -0.062 0.000 2.512 494 G HA2 -0.236 3.727 3.960 0.004 0.000 0.240 494 G HA3 -0.236 3.727 3.960 0.004 0.000 0.240 494 G C -0.690 173.945 174.900 -0.442 0.000 1.246 494 G CA 0.034 45.044 45.100 -0.150 0.000 0.919 494 G HN 0.830 nan 8.290 nan 0.000 0.577 495 D N 1.697 121.960 120.400 -0.228 0.000 2.365 495 D HA 0.522 5.165 4.640 0.004 0.000 0.237 495 D C -0.882 175.349 176.300 -0.114 0.000 1.190 495 D CA -1.941 51.921 54.000 -0.230 0.000 0.867 495 D CB 1.223 42.182 40.800 0.266 0.000 1.050 495 D HN 0.009 nan 8.370 nan 0.000 0.491 496 P HA -0.084 nan 4.420 nan 0.000 0.223 496 P C 0.794 178.102 177.300 0.012 0.000 1.144 496 P CA 0.720 63.787 63.100 -0.054 0.000 0.783 496 P CB 0.241 31.911 31.700 -0.049 0.000 0.771 497 A N -0.691 122.161 122.820 0.054 0.000 2.168 497 A HA -0.071 4.251 4.320 0.004 0.000 0.215 497 A C 1.573 179.213 177.584 0.094 0.000 1.152 497 A CA 1.108 53.199 52.037 0.090 0.000 0.716 497 A CB -0.701 18.378 19.000 0.132 0.000 0.794 497 A HN 0.145 nan 8.150 nan 0.000 0.465 498 N N -0.701 118.045 118.700 0.077 0.000 2.235 498 N HA 0.122 4.865 4.740 0.004 0.000 0.231 498 N C 1.079 176.614 175.510 0.042 0.000 1.177 498 N CA 0.166 53.270 53.050 0.090 0.000 0.874 498 N CB 0.753 39.305 38.487 0.109 0.000 1.097 498 N HN 0.157 nan 8.380 nan 0.000 0.518 499 V N 1.173 121.090 119.914 0.006 0.000 2.282 499 V HA -0.277 3.845 4.120 0.004 0.000 0.249 499 V C 2.604 178.674 176.094 -0.040 0.000 1.057 499 V CA 1.883 64.167 62.300 -0.027 0.000 1.032 499 V CB -0.317 31.501 31.823 -0.008 0.000 0.645 499 V HN 0.383 nan 8.190 nan 0.000 0.447 500 Q N -1.071 118.710 119.800 -0.033 0.000 1.993 500 Q HA -0.232 4.110 4.340 0.004 0.000 0.202 500 Q C 2.220 178.078 176.000 -0.236 0.000 0.984 500 Q CA 2.277 58.006 55.803 -0.122 0.000 0.837 500 Q CB -0.227 28.446 28.738 -0.108 0.000 0.902 500 Q HN 0.635 nan 8.270 nan 0.000 0.423 501 F N 1.029 120.777 119.950 -0.336 0.000 2.171 501 F HA -0.203 4.327 4.527 0.004 0.000 0.300 501 F C 2.134 177.811 175.800 -0.205 0.000 1.090 501 F CA 1.828 59.620 58.000 -0.347 0.000 1.293 501 F CB -0.415 38.466 39.000 -0.198 0.000 1.013 501 F HN 0.035 nan 8.300 nan 0.000 0.486 502 T N 0.161 114.625 114.554 -0.149 0.000 2.652 502 T HA -0.247 4.105 4.350 0.004 0.000 0.267 502 T C 1.723 176.326 174.700 -0.162 0.000 1.039 502 T CA 1.958 63.950 62.100 -0.180 0.000 1.153 502 T CB -0.388 68.392 68.868 -0.146 0.000 0.863 502 T HN 0.382 nan 8.240 nan 0.000 0.428 503 E N 0.482 120.599 120.200 -0.138 0.000 2.038 503 E HA -0.110 4.242 4.350 0.004 0.000 0.195 503 E C 2.211 178.718 176.600 -0.156 0.000 1.000 503 E CA 1.196 57.537 56.400 -0.099 0.000 0.803 503 E CB -0.366 29.277 29.700 -0.094 0.000 0.750 503 E HN 0.462 nan 8.360 nan 0.000 0.448 504 I N 0.793 121.207 120.570 -0.261 0.000 2.113 504 I HA -0.430 3.743 4.170 0.004 0.000 0.242 504 I C 2.530 178.479 176.117 -0.280 0.000 1.064 504 I CA 1.081 62.223 61.300 -0.263 0.000 1.320 504 I CB -0.521 37.291 38.000 -0.314 0.000 1.028 504 I HN 0.316 nan 8.210 nan 0.000 0.406 505 C N 0.793 119.824 119.300 -0.448 0.000 2.413 505 C HA -0.182 4.281 4.460 0.004 0.000 0.276 505 C C 2.738 177.710 174.990 -0.030 0.000 1.236 505 C CA 0.714 59.520 59.018 -0.352 0.000 1.735 505 C CB -0.986 26.403 27.740 -0.584 0.000 2.031 505 C HN 0.451 nan 8.230 nan 0.000 0.474 506 I N 0.678 121.290 120.570 0.070 0.000 2.208 506 I HA -0.291 3.882 4.170 0.004 0.000 0.245 506 I C 2.753 178.872 176.117 0.004 0.000 1.097 506 I CA 1.922 63.290 61.300 0.113 0.000 1.363 506 I CB -0.625 37.437 38.000 0.104 0.000 1.051 506 I HN 0.485 nan 8.210 nan 0.000 0.413 507 Q N 0.544 120.309 119.800 -0.058 0.000 2.124 507 Q HA -0.240 4.102 4.340 0.004 0.000 0.202 507 Q C 2.133 178.070 176.000 -0.105 0.000 0.977 507 Q CA 1.337 57.084 55.803 -0.093 0.000 0.850 507 Q CB 0.073 28.733 28.738 -0.129 0.000 0.901 507 Q HN 0.383 nan 8.270 nan 0.000 0.429 508 Q N -0.987 118.747 119.800 -0.110 0.000 2.436 508 Q HA 0.062 4.404 4.340 0.004 0.000 0.209 508 Q C 1.054 177.005 176.000 -0.082 0.000 0.965 508 Q CA 1.187 56.920 55.803 -0.117 0.000 0.910 508 Q CB 0.812 29.459 28.738 -0.153 0.000 0.980 508 Q HN 0.634 nan 8.270 nan 0.000 0.491 509 G N -0.971 107.810 108.800 -0.032 0.000 2.227 509 G HA2 -0.187 3.775 3.960 0.004 0.000 0.168 509 G HA3 -0.187 3.775 3.960 0.004 0.000 0.168 509 G C -0.576 174.355 174.900 0.052 0.000 1.006 509 G CA -0.354 44.738 45.100 -0.014 0.000 0.684 509 G HN 0.240 nan 8.290 nan 0.000 0.489 510 W N 4.223 125.454 121.300 -0.116 0.000 2.322 510 W HA 0.554 5.217 4.660 0.004 0.000 0.328 510 W C 0.230 176.720 176.519 -0.049 0.000 1.395 510 W CA -0.481 56.813 57.345 -0.086 0.000 1.267 510 W CB 0.683 30.088 29.460 -0.092 0.000 1.259 510 W HN -0.080 nan 8.180 nan 0.000 0.560 511 K N 6.595 126.745 120.400 -0.418 0.000 2.262 511 K HA 0.334 4.657 4.320 0.004 0.000 0.288 511 K C -0.012 176.000 176.600 -0.980 0.000 1.090 511 K CA -0.105 55.878 56.287 -0.506 0.000 0.918 511 K CB 0.026 32.339 32.500 -0.312 0.000 1.139 511 K HN 0.483 nan 8.250 nan 0.000 0.462 512 A N 5.138 127.457 122.820 -0.836 0.000 2.362 512 A HA 0.339 4.662 4.320 0.004 0.000 0.276 512 A C -1.324 175.953 177.584 -0.513 0.000 1.153 512 A CA -1.116 50.352 52.037 -0.947 0.000 0.813 512 A CB 0.280 19.075 19.000 -0.341 0.000 1.081 512 A HN 0.367 nan 8.150 nan 0.000 0.507 513 P HA -0.060 nan 4.420 nan 0.000 0.223 513 P C -0.107 177.069 177.300 -0.206 0.000 1.151 513 P CA 0.328 63.309 63.100 -0.197 0.000 0.787 513 P CB 0.036 31.705 31.700 -0.052 0.000 0.788 514 R N -1.357 118.952 120.500 -0.319 0.000 3.267 514 R HA -0.089 4.253 4.340 0.004 0.000 0.254 514 R C 0.528 176.651 176.300 -0.294 0.000 0.993 514 R CA 0.298 55.961 56.100 -0.728 0.000 0.670 514 R CB -2.534 27.349 30.300 -0.695 0.000 1.125 514 R HN 0.356 nan 8.270 nan 0.000 0.434 515 G N -0.611 108.189 108.800 0.000 0.000 2.788 515 G HA2 0.443 4.406 3.960 0.004 0.000 0.293 515 G HA3 0.443 4.406 3.960 0.004 0.000 0.293 515 G C 0.216 175.210 174.900 0.156 0.000 1.305 515 G CA -0.678 44.469 45.100 0.078 0.000 1.005 515 G HN 0.204 nan 8.290 nan 0.000 0.496 516 R N -1.293 119.247 120.500 0.066 0.000 2.189 516 R HA 0.149 4.491 4.340 0.004 0.000 0.218 516 R C -0.022 175.989 176.300 -0.481 0.000 1.074 516 R CA 1.025 57.038 56.100 -0.145 0.000 0.991 516 R CB -0.143 30.059 30.300 -0.164 0.000 0.883 516 R HN 0.344 nan 8.270 nan 0.000 0.457 517 F N 0.969 120.942 119.950 0.038 0.000 2.623 517 F HA 0.278 4.808 4.527 0.004 0.000 0.361 517 F C -1.020 174.839 175.800 0.099 0.000 1.469 517 F CA -1.123 56.723 58.000 -0.258 0.000 1.126 517 F CB 0.831 39.513 39.000 -0.530 0.000 1.221 517 F HN -0.182 nan 8.300 nan 0.000 0.536 518 D N 1.580 122.230 120.400 0.418 0.000 2.295 518 D HA 0.173 4.815 4.640 0.004 0.000 0.248 518 D C 0.192 176.820 176.300 0.548 0.000 1.154 518 D CA 0.045 54.339 54.000 0.490 0.000 0.857 518 D CB 2.366 43.493 40.800 0.545 0.000 1.117 518 D HN -0.060 nan 8.370 nan 0.000 0.468 519 V N 3.923 124.106 119.914 0.447 0.000 2.485 519 V HA -0.012 4.110 4.120 0.004 0.000 0.287 519 V C 1.015 177.190 176.094 0.135 0.000 1.022 519 V CA -0.255 62.179 62.300 0.225 0.000 1.067 519 V CB 0.051 31.956 31.823 0.136 0.000 0.967 519 V HN 0.348 nan 8.190 nan 0.000 0.479 520 L N 8.638 129.837 121.223 -0.040 0.000 2.467 520 L HA 0.259 4.602 4.340 0.004 0.000 0.270 520 L C -1.711 174.977 176.870 -0.304 0.000 1.205 520 L CA -1.163 53.503 54.840 -0.291 0.000 0.828 520 L CB 0.461 42.450 42.059 -0.116 0.000 1.101 520 L HN 0.476 nan 8.230 nan 0.000 0.479 521 P HA 0.215 nan 4.420 nan 0.000 0.279 521 P C -0.932 176.290 177.300 -0.130 0.000 1.252 521 P CA -0.560 62.331 63.100 -0.348 0.000 0.811 521 P CB 0.875 32.210 31.700 -0.609 0.000 1.035 522 L N 1.747 122.970 121.223 -0.000 0.000 2.416 522 L HA 0.200 4.543 4.340 0.004 0.000 0.272 522 L C 0.540 177.465 176.870 0.091 0.000 1.161 522 L CA -0.501 54.401 54.840 0.102 0.000 0.845 522 L CB 0.119 42.289 42.059 0.184 0.000 1.119 522 L HN 0.251 nan 8.230 nan 0.000 0.464 523 L N 5.519 126.841 121.223 0.164 0.000 2.318 523 L HA 0.505 4.848 4.340 0.004 0.000 0.277 523 L C -0.818 176.050 176.870 -0.003 0.000 1.008 523 L CA -0.005 54.852 54.840 0.029 0.000 0.846 523 L CB 1.002 43.085 42.059 0.040 0.000 1.220 523 L HN 0.362 nan 8.230 nan 0.000 0.423 524 L N 4.610 125.797 121.223 -0.059 0.000 2.333 524 L HA 0.585 4.927 4.340 0.004 0.000 0.280 524 L C -0.373 176.398 176.870 -0.165 0.000 1.004 524 L CA -0.523 54.296 54.840 -0.036 0.000 0.820 524 L CB 1.817 43.905 42.059 0.049 0.000 1.247 524 L HN 0.574 nan 8.230 nan 0.000 0.416 525 Q N 2.975 122.685 119.800 -0.150 0.000 2.333 525 Q HA 0.760 5.103 4.340 0.004 0.000 0.265 525 Q C -1.416 174.417 176.000 -0.279 0.000 0.989 525 Q CA -0.622 55.053 55.803 -0.213 0.000 0.842 525 Q CB 2.177 30.872 28.738 -0.071 0.000 1.262 525 Q HN 0.780 nan 8.270 nan 0.000 0.451 526 A N 4.248 126.829 122.820 -0.399 0.000 2.331 526 A HA 0.383 4.705 4.320 0.004 0.000 0.320 526 A C -0.006 177.074 177.584 -0.840 0.000 1.138 526 A CA -0.384 51.165 52.037 -0.814 0.000 0.790 526 A CB 0.674 19.391 19.000 -0.473 0.000 1.206 526 A HN 1.138 nan 8.150 nan 0.000 0.470 527 N N 1.364 119.220 118.700 -1.408 0.000 2.740 527 N HA -0.235 4.507 4.740 0.004 0.000 0.248 527 N C 1.033 176.400 175.510 -0.238 0.000 1.062 527 N CA 1.135 53.855 53.050 -0.550 0.000 0.704 527 N CB -0.713 37.615 38.487 -0.264 0.000 0.968 527 N HN 2.282 nan 8.380 nan 0.000 0.547 528 G N -1.028 107.632 108.800 -0.232 0.000 2.196 528 G HA2 -0.365 3.597 3.960 0.004 0.000 0.268 528 G HA3 -0.365 3.597 3.960 0.004 0.000 0.268 528 G C 0.255 175.099 174.900 -0.093 0.000 0.975 528 G CA 0.673 45.685 45.100 -0.147 0.000 0.648 528 G HN 0.625 nan 8.290 nan 0.000 0.538 529 N N 1.473 120.085 118.700 -0.147 0.000 2.371 529 N HA 0.268 5.011 4.740 0.004 0.000 0.243 529 N C 0.159 175.587 175.510 -0.136 0.000 1.287 529 N CA -0.122 52.869 53.050 -0.098 0.000 0.911 529 N CB 0.251 38.672 38.487 -0.111 0.000 1.142 529 N HN 0.216 nan 8.380 nan 0.000 0.451 530 D N 1.102 121.445 120.400 -0.096 0.000 2.449 530 D HA 0.078 4.720 4.640 0.004 0.000 0.236 530 D C -1.834 174.233 176.300 -0.388 0.000 1.149 530 D CA -0.296 53.550 54.000 -0.256 0.000 0.878 530 D CB 0.087 40.905 40.800 0.030 0.000 1.198 530 D HN 0.312 nan 8.370 nan 0.000 0.446 531 P HA 0.217 nan 4.420 nan 0.000 0.278 531 P C -0.788 176.265 177.300 -0.411 0.000 1.258 531 P CA -0.425 62.287 63.100 -0.646 0.000 0.811 531 P CB 1.274 32.178 31.700 -1.326 0.000 1.063 532 E N 0.676 120.671 120.200 -0.342 0.000 2.266 532 E HA 0.437 4.789 4.350 0.004 0.000 0.268 532 E C -0.590 175.686 176.600 -0.539 0.000 0.879 532 E CA -0.990 55.169 56.400 -0.402 0.000 0.762 532 E CB 1.832 31.293 29.700 -0.399 0.000 1.199 532 E HN 0.351 nan 8.360 nan 0.000 0.422 533 L N 2.420 123.244 121.223 -0.665 0.000 2.350 533 L HA 0.463 4.806 4.340 0.004 0.000 0.275 533 L C -0.795 175.457 176.870 -1.030 0.000 1.099 533 L CA -0.076 54.402 54.840 -0.604 0.000 0.808 533 L CB 0.250 42.087 42.059 -0.369 0.000 1.149 533 L HN 0.453 nan 8.230 nan 0.000 0.442 534 F N 0.595 120.319 119.950 -0.376 0.000 2.608 534 F HA 0.309 4.838 4.527 0.004 0.000 0.309 534 F C -0.222 175.351 175.800 -0.378 0.000 1.103 534 F CA -0.663 56.973 58.000 -0.608 0.000 0.954 534 F CB 1.823 40.069 39.000 -1.258 0.000 1.267 534 F HN 0.330 nan 8.300 nan 0.000 0.444 535 Q N 3.877 123.634 119.800 -0.072 0.000 2.303 535 Q HA 0.510 4.853 4.340 0.004 0.000 0.257 535 Q C -0.551 175.633 176.000 0.307 0.000 0.941 535 Q CA -0.573 55.297 55.803 0.112 0.000 0.931 535 Q CB 0.963 29.792 28.738 0.152 0.000 1.215 535 Q HN 0.626 nan 8.270 nan 0.000 0.437 536 I N 6.082 126.848 120.570 0.327 0.000 2.752 536 I HA 0.016 4.188 4.170 0.004 0.000 0.289 536 I C -1.919 174.335 176.117 0.228 0.000 1.197 536 I CA -1.634 59.861 61.300 0.324 0.000 1.432 536 I CB -0.001 38.093 38.000 0.158 0.000 1.359 536 I HN 0.454 nan 8.210 nan 0.000 0.571 537 P HA 0.082 nan 4.420 nan 0.000 0.267 537 P C -2.005 175.356 177.300 0.102 0.000 1.209 537 P CA -1.028 62.155 63.100 0.138 0.000 0.763 537 P CB 0.130 31.886 31.700 0.093 0.000 0.816 538 P HA -0.244 nan 4.420 nan 0.000 0.216 538 P C 1.376 178.719 177.300 0.071 0.000 1.154 538 P CA 1.494 64.650 63.100 0.094 0.000 0.865 538 P CB -0.253 31.506 31.700 0.097 0.000 0.789 539 E N -0.613 119.623 120.200 0.061 0.000 2.401 539 E HA -0.151 4.201 4.350 0.004 0.000 0.199 539 E C 1.290 177.912 176.600 0.037 0.000 1.023 539 E CA 1.030 57.456 56.400 0.044 0.000 0.859 539 E CB -0.815 28.908 29.700 0.038 0.000 0.780 539 E HN 0.208 nan 8.360 nan 0.000 0.523 540 L N 1.044 122.291 121.223 0.039 0.000 2.567 540 L HA 0.125 4.468 4.340 0.004 0.000 0.225 540 L C 0.456 177.347 176.870 0.036 0.000 1.119 540 L CA 0.217 55.075 54.840 0.030 0.000 0.871 540 L CB 0.590 42.658 42.059 0.015 0.000 1.036 540 L HN -0.102 nan 8.230 nan 0.000 0.459 541 V N 1.562 121.503 119.914 0.044 0.000 2.304 541 V HA 0.173 4.296 4.120 0.004 0.000 0.262 541 V C 0.070 176.200 176.094 0.060 0.000 1.061 541 V CA -0.716 61.611 62.300 0.046 0.000 0.872 541 V CB 1.059 32.911 31.823 0.048 0.000 1.077 541 V HN 0.000 nan 8.190 nan 0.000 0.480 542 L N 5.794 127.055 121.223 0.064 0.000 2.361 542 L HA 0.407 4.749 4.340 0.004 0.000 0.278 542 L C 0.226 177.138 176.870 0.070 0.000 1.113 542 L CA 0.862 55.733 54.840 0.051 0.000 0.849 542 L CB 0.364 42.447 42.059 0.040 0.000 1.155 542 L HN 0.640 nan 8.230 nan 0.000 0.452 543 E N 3.283 123.504 120.200 0.035 0.000 2.312 543 E HA 0.588 4.940 4.350 0.004 0.000 0.267 543 E C -1.461 175.097 176.600 -0.069 0.000 0.894 543 E CA -0.974 55.451 56.400 0.041 0.000 0.773 543 E CB 2.545 32.304 29.700 0.099 0.000 1.241 543 E HN 0.326 nan 8.360 nan 0.000 0.432 544 V N 3.135 122.980 119.914 -0.115 0.000 2.376 544 V HA 0.298 4.421 4.120 0.004 0.000 0.287 544 V C -2.425 173.638 176.094 -0.052 0.000 1.015 544 V CA -2.110 60.068 62.300 -0.203 0.000 0.834 544 V CB 1.300 32.763 31.823 -0.599 0.000 1.001 544 V HN 0.535 nan 8.190 nan 0.000 0.428 545 P HA 0.239 nan 4.420 nan 0.000 0.271 545 P C -0.680 176.658 177.300 0.064 0.000 1.216 545 P CA -0.116 62.984 63.100 -0.000 0.000 0.771 545 P CB 0.500 32.198 31.700 -0.004 0.000 0.864 546 I N 4.332 124.983 120.570 0.135 0.000 2.315 546 I HA 0.363 4.535 4.170 0.004 0.000 0.291 546 I C 0.996 177.284 176.117 0.285 0.000 1.006 546 I CA -0.344 61.095 61.300 0.232 0.000 1.265 546 I CB 0.438 38.657 38.000 0.365 0.000 1.387 546 I HN 0.465 nan 8.210 nan 0.000 0.475 547 R N 5.355 125.978 120.500 0.206 0.000 2.855 547 R HA 0.538 4.880 4.340 0.004 0.000 0.266 547 R C -1.344 175.011 176.300 0.091 0.000 1.034 547 R CA -0.672 55.563 56.100 0.224 0.000 0.944 547 R CB 2.227 32.651 30.300 0.207 0.000 1.219 547 R HN 0.590 nan 8.270 nan 0.000 0.474 548 H N 0.948 119.946 119.070 -0.120 0.000 2.524 548 H HA 0.336 4.895 4.556 0.004 0.000 0.353 548 H C -1.857 173.204 175.328 -0.445 0.000 1.136 548 H CA -2.052 53.773 56.048 -0.373 0.000 1.193 548 H CB 2.596 32.053 29.762 -0.508 0.000 1.558 548 H HN 0.307 nan 8.280 nan 0.000 0.515 549 P HA -0.065 nan 4.420 nan 0.000 0.218 549 P C 0.409 177.447 177.300 -0.437 0.000 1.149 549 P CA 1.333 63.808 63.100 -1.042 0.000 0.817 549 P CB 0.762 31.712 31.700 -1.251 0.000 0.785 550 K N -2.093 118.155 120.400 -0.252 0.000 2.367 550 K HA 0.155 4.478 4.320 0.004 0.000 0.198 550 K C 0.277 176.737 176.600 -0.233 0.000 1.132 550 K CA 0.079 56.198 56.287 -0.281 0.000 0.941 550 K CB 0.105 32.330 32.500 -0.458 0.000 1.052 550 K HN 0.011 nan 8.250 nan 0.000 0.507 551 F N 2.367 122.223 119.950 -0.156 0.000 2.421 551 F HA 0.112 4.641 4.527 0.004 0.000 0.358 551 F C 1.073 176.605 175.800 -0.446 0.000 1.115 551 F CA -1.200 56.476 58.000 -0.540 0.000 1.160 551 F CB 0.870 39.127 39.000 -1.239 0.000 1.123 551 F HN -0.039 nan 8.300 nan 0.000 0.508 552 D N 3.485 123.844 120.400 -0.068 0.000 2.323 552 D HA -0.094 4.549 4.640 0.004 0.000 0.209 552 D C 1.901 178.250 176.300 0.082 0.000 0.973 552 D CA 0.601 54.620 54.000 0.031 0.000 0.874 552 D CB 0.028 40.883 40.800 0.092 0.000 0.930 552 D HN 0.632 nan 8.370 nan 0.000 0.521 553 W N -0.584 120.819 121.300 0.172 0.000 2.699 553 W HA -0.017 4.646 4.660 0.004 0.000 0.249 553 W C 1.145 177.725 176.519 0.102 0.000 1.280 553 W CA -0.373 57.028 57.345 0.094 0.000 1.345 553 W CB -1.222 28.248 29.460 0.017 0.000 1.128 553 W HN -0.100 nan 8.180 nan 0.000 0.642 554 F N 3.809 123.582 119.950 -0.295 0.000 2.134 554 F HA -0.215 4.314 4.527 0.004 0.000 0.299 554 F C 2.704 178.526 175.800 0.036 0.000 1.097 554 F CA 2.992 60.873 58.000 -0.198 0.000 1.264 554 F CB -0.244 38.562 39.000 -0.323 0.000 1.001 554 F HN -0.153 nan 8.300 nan 0.000 0.479 555 K N -0.548 120.013 120.400 0.268 0.000 2.063 555 K HA -0.213 4.110 4.320 0.004 0.000 0.208 555 K C 1.439 178.111 176.600 0.120 0.000 1.048 555 K CA 1.916 58.319 56.287 0.194 0.000 0.928 555 K CB -0.835 31.757 32.500 0.152 0.000 0.713 555 K HN 0.147 nan 8.250 nan 0.000 0.442 556 D N 1.460 121.938 120.400 0.129 0.000 2.311 556 D HA -0.097 4.546 4.640 0.004 0.000 0.212 556 D C 1.883 178.219 176.300 0.061 0.000 0.972 556 D CA 0.757 54.819 54.000 0.103 0.000 0.887 556 D CB -0.164 40.718 40.800 0.137 0.000 0.915 556 D HN 0.261 nan 8.370 nan 0.000 0.497 557 L N -0.332 120.900 121.223 0.014 0.000 2.353 557 L HA -0.050 4.293 4.340 0.004 0.000 0.220 557 L C 1.780 178.647 176.870 -0.005 0.000 1.133 557 L CA 0.844 55.650 54.840 -0.057 0.000 0.798 557 L CB -0.440 41.465 42.059 -0.258 0.000 0.922 557 L HN 0.164 nan 8.230 nan 0.000 0.445 558 G N 0.067 108.884 108.800 0.029 0.000 2.148 558 G HA2 -0.290 3.672 3.960 0.004 0.000 0.254 558 G HA3 -0.290 3.672 3.960 0.004 0.000 0.254 558 G C 0.236 175.153 174.900 0.029 0.000 0.981 558 G CA -0.067 45.068 45.100 0.059 0.000 0.670 558 G HN 0.251 nan 8.290 nan 0.000 0.528 559 L N 0.219 121.431 121.223 -0.019 0.000 2.397 559 L HA 0.577 4.919 4.340 0.004 0.000 0.271 559 L C 0.819 177.584 176.870 -0.175 0.000 1.148 559 L CA 0.065 54.837 54.840 -0.114 0.000 0.825 559 L CB 0.941 42.908 42.059 -0.153 0.000 1.117 559 L HN 0.502 nan 8.230 nan 0.000 0.456 560 K N 1.799 121.915 120.400 -0.474 0.000 2.469 560 K HA 0.609 4.932 4.320 0.004 0.000 0.268 560 K C -1.638 175.022 176.600 0.101 0.000 1.027 560 K CA -1.078 55.087 56.287 -0.203 0.000 0.893 560 K CB 2.439 34.748 32.500 -0.318 0.000 1.460 560 K HN 0.534 nan 8.250 nan 0.000 0.449 561 W N 1.439 122.761 121.300 0.038 0.000 3.137 561 W HA 0.324 4.987 4.660 0.005 0.000 0.324 561 W C -1.379 175.247 176.519 0.178 0.000 1.253 561 W CA -0.861 56.588 57.345 0.173 0.000 1.183 561 W CB 1.680 31.141 29.460 0.001 0.000 1.424 561 W HN 0.717 nan 8.180 nan 0.000 0.566 562 Y N 0.437 120.665 120.300 -0.120 0.000 2.316 562 Y HA 0.583 5.136 4.550 0.004 0.000 0.324 562 Y C 0.975 177.094 175.900 0.365 0.000 1.267 562 Y CA 0.091 58.197 58.100 0.010 0.000 1.311 562 Y CB 0.320 38.648 38.460 -0.220 0.000 1.267 562 Y HN 0.419 nan 8.280 nan 0.000 0.516 563 G N 1.163 110.212 108.800 0.415 0.000 2.453 563 G HA2 -0.025 3.937 3.960 0.004 0.000 0.215 563 G HA3 -0.025 3.937 3.960 0.004 0.000 0.215 563 G C -0.172 175.067 174.900 0.565 0.000 1.147 563 G CA -0.015 45.382 45.100 0.494 0.000 0.802 563 G HN 0.509 nan 8.290 nan 0.000 0.535 564 L N 3.170 124.673 121.223 0.466 0.000 2.282 564 L HA 0.413 4.755 4.340 0.004 0.000 0.287 564 L C -2.110 174.909 176.870 0.249 0.000 1.075 564 L CA -2.706 52.313 54.840 0.298 0.000 0.839 564 L CB 1.155 43.327 42.059 0.188 0.000 1.219 564 L HN -0.108 nan 8.230 nan 0.000 0.434 565 P HA 0.275 nan 4.420 nan 0.000 0.282 565 P C -1.302 175.898 177.300 -0.167 0.000 1.274 565 P CA -0.291 62.654 63.100 -0.259 0.000 0.770 565 P CB 1.254 32.444 31.700 -0.849 0.000 0.867 566 A N 4.281 127.000 122.820 -0.169 0.000 2.651 566 A HA 0.382 4.705 4.320 0.004 0.000 0.290 566 A C -0.527 176.822 177.584 -0.392 0.000 1.185 566 A CA -0.593 51.286 52.037 -0.263 0.000 0.746 566 A CB 0.720 19.600 19.000 -0.200 0.000 1.213 566 A HN 0.289 nan 8.150 nan 0.000 0.429 567 V N 2.769 122.279 119.914 -0.673 0.000 2.488 567 V HA 0.310 4.432 4.120 0.004 0.000 0.277 567 V C 1.193 176.880 176.094 -0.678 0.000 1.046 567 V CA 1.051 62.921 62.300 -0.717 0.000 0.986 567 V CB 1.236 32.475 31.823 -0.974 0.000 0.989 567 V HN 1.081 nan 8.190 nan 0.000 0.475 568 S N 1.873 117.359 115.700 -0.358 0.000 2.701 568 S HA 0.061 4.534 4.470 0.004 0.000 0.242 568 S C 0.795 175.341 174.600 -0.090 0.000 1.025 568 S CA -0.053 58.029 58.200 -0.196 0.000 1.016 568 S CB -0.114 63.002 63.200 -0.140 0.000 0.977 568 S HN 0.813 nan 8.310 nan 0.000 0.546 569 N N 0.989 119.623 118.700 -0.110 0.000 2.204 569 N HA 0.325 5.068 4.740 0.004 0.000 0.219 569 N C -0.122 175.382 175.510 -0.010 0.000 1.151 569 N CA -0.323 52.690 53.050 -0.062 0.000 0.867 569 N CB -0.155 38.278 38.487 -0.090 0.000 1.043 569 N HN 0.364 nan 8.380 nan 0.000 0.516 570 M N 0.353 119.985 119.600 0.054 0.000 2.706 570 M HA 0.423 4.906 4.480 0.004 0.000 0.304 570 M C -0.763 175.670 176.300 0.221 0.000 1.217 570 M CA -1.052 54.341 55.300 0.155 0.000 0.922 570 M CB 2.371 35.120 32.600 0.247 0.000 1.637 570 M HN 0.043 nan 8.290 nan 0.000 0.492 571 L N 1.929 123.284 121.223 0.219 0.000 2.329 571 L HA 0.584 4.927 4.340 0.004 0.000 0.279 571 L C -1.613 175.374 176.870 0.195 0.000 1.014 571 L CA -0.949 53.999 54.840 0.181 0.000 0.814 571 L CB 1.396 43.508 42.059 0.088 0.000 1.257 571 L HN 0.570 nan 8.230 nan 0.000 0.424 572 L N 4.778 126.100 121.223 0.166 0.000 2.276 572 L HA 0.437 4.780 4.340 0.004 0.000 0.286 572 L C -0.441 176.443 176.870 0.024 0.000 1.024 572 L CA 0.137 54.964 54.840 -0.023 0.000 0.826 572 L CB 1.243 43.290 42.059 -0.021 0.000 1.211 572 L HN 0.706 nan 8.230 nan 0.000 0.422 573 E N 5.913 126.057 120.200 -0.093 0.000 2.146 573 E HA 0.487 4.839 4.350 0.004 0.000 0.282 573 E C -1.337 175.193 176.600 -0.117 0.000 0.989 573 E CA -0.397 55.964 56.400 -0.065 0.000 0.799 573 E CB 0.786 30.447 29.700 -0.065 0.000 1.088 573 E HN 0.690 nan 8.360 nan 0.000 0.397 574 I N 3.599 124.106 120.570 -0.105 0.000 2.478 574 I HA 0.318 4.491 4.170 0.004 0.000 0.287 574 I C 0.697 176.577 176.117 -0.394 0.000 1.042 574 I CA -0.783 60.325 61.300 -0.320 0.000 1.067 574 I CB 2.003 39.780 38.000 -0.373 0.000 1.233 574 I HN 0.869 nan 8.210 nan 0.000 0.431 575 G N 4.170 112.702 108.800 -0.447 0.000 2.305 575 G HA2 -0.145 3.818 3.960 0.004 0.000 0.287 575 G HA3 -0.145 3.818 3.960 0.004 0.000 0.287 575 G C 1.049 175.977 174.900 0.047 0.000 1.036 575 G CA 0.746 45.763 45.100 -0.138 0.000 0.887 575 G HN 1.565 nan 8.290 nan 0.000 0.505 576 G N -1.889 106.904 108.800 -0.011 0.000 2.245 576 G HA2 -0.283 3.680 3.960 0.004 0.000 0.264 576 G HA3 -0.283 3.680 3.960 0.004 0.000 0.264 576 G C 0.616 175.480 174.900 -0.059 0.000 0.985 576 G CA 0.736 45.839 45.100 0.004 0.000 0.625 576 G HN 1.383 nan 8.290 nan 0.000 0.536 577 L N 0.548 121.685 121.223 -0.143 0.000 2.417 577 L HA 0.531 4.874 4.340 0.004 0.000 0.268 577 L C 0.438 177.109 176.870 -0.332 0.000 1.158 577 L CA -0.194 54.460 54.840 -0.310 0.000 0.819 577 L CB 0.795 42.562 42.059 -0.487 0.000 1.112 577 L HN 0.170 nan 8.230 nan 0.000 0.458 578 E N 2.438 122.364 120.200 -0.457 0.000 2.145 578 E HA 0.335 4.688 4.350 0.004 0.000 0.262 578 E C -1.472 174.849 176.600 -0.465 0.000 0.883 578 E CA -0.331 55.877 56.400 -0.319 0.000 0.748 578 E CB 1.374 30.974 29.700 -0.167 0.000 1.140 578 E HN 0.279 nan 8.360 nan 0.000 0.417 579 F N 2.034 121.948 119.950 -0.060 0.000 2.313 579 F HA 0.092 4.622 4.527 0.004 0.000 0.369 579 F C 1.518 177.342 175.800 0.040 0.000 1.109 579 F CA -0.377 57.608 58.000 -0.025 0.000 1.132 579 F CB 1.147 40.114 39.000 -0.055 0.000 1.291 579 F HN 0.413 nan 8.300 nan 0.000 0.496 580 S N 1.444 117.242 115.700 0.165 0.000 2.501 580 S HA 0.333 4.806 4.470 0.004 0.000 0.220 580 S C 0.778 175.495 174.600 0.196 0.000 0.997 580 S CA 0.149 58.436 58.200 0.146 0.000 0.919 580 S CB 0.191 63.446 63.200 0.092 0.000 0.778 580 S HN 0.455 nan 8.310 nan 0.000 0.523 581 A N 1.215 124.205 122.820 0.283 0.000 2.285 581 A HA 0.609 4.931 4.320 0.004 0.000 0.310 581 A C -0.010 177.820 177.584 0.410 0.000 1.266 581 A CA -0.658 51.586 52.037 0.345 0.000 0.832 581 A CB 0.156 19.389 19.000 0.388 0.000 1.163 581 A HN 1.042 nan 8.150 nan 0.000 0.499 582 C N 1.067 120.555 119.300 0.314 0.000 3.319 582 C HA 0.484 4.946 4.460 0.004 0.000 0.200 582 C C -2.842 172.297 174.990 0.248 0.000 1.332 582 C CA -1.811 57.359 59.018 0.253 0.000 1.170 582 C CB -0.228 27.686 27.740 0.291 0.000 1.855 582 C HN 0.572 nan 8.230 nan 0.000 0.593 583 P HA 0.382 nan 4.420 nan 0.000 0.271 583 P C -0.605 176.743 177.300 0.080 0.000 1.216 583 P CA 0.782 63.886 63.100 0.006 0.000 0.771 583 P CB 0.607 32.274 31.700 -0.056 0.000 0.864 584 F N -0.151 119.747 119.950 -0.086 0.000 2.603 584 F HA 0.812 5.341 4.527 0.004 0.000 0.317 584 F C -0.662 175.060 175.800 -0.130 0.000 1.066 584 F CA -1.133 56.814 58.000 -0.088 0.000 0.941 584 F CB 1.630 40.450 39.000 -0.300 0.000 1.291 584 F HN 0.423 nan 8.300 nan 0.000 0.472 585 S N 0.018 115.802 115.700 0.140 0.000 2.570 585 S HA 0.938 5.411 4.470 0.004 0.000 0.270 585 S C -0.756 173.804 174.600 -0.066 0.000 1.149 585 S CA -0.199 58.014 58.200 0.021 0.000 0.837 585 S CB 1.435 64.722 63.200 0.146 0.000 1.124 585 S HN 1.520 nan 8.310 nan 0.000 0.465 586 G N -0.192 108.536 108.800 -0.120 0.000 3.420 586 G HA2 0.706 4.669 3.960 0.004 0.000 0.183 586 G HA3 0.706 4.669 3.960 0.004 0.000 0.183 586 G C -1.564 173.378 174.900 0.070 0.000 1.315 586 G CA -0.166 44.808 45.100 -0.209 0.000 0.958 586 G HN 1.189 nan 8.290 nan 0.000 0.745 587 W N -1.393 119.923 121.300 0.026 0.000 3.062 587 W HA 0.802 5.464 4.660 0.004 0.000 0.336 587 W C -1.531 174.998 176.519 0.017 0.000 1.224 587 W CA -2.122 55.250 57.345 0.045 0.000 1.159 587 W CB 0.492 30.020 29.460 0.114 0.000 1.454 587 W HN 0.428 nan 8.180 nan 0.000 0.569 588 Y N 2.518 123.005 120.300 0.313 0.000 2.346 588 Y HA 0.241 4.793 4.550 0.004 0.000 0.330 588 Y C 1.057 177.018 175.900 0.103 0.000 1.178 588 Y CA -0.556 57.605 58.100 0.102 0.000 1.331 588 Y CB 1.173 39.599 38.460 -0.057 0.000 1.253 588 Y HN 0.367 nan 8.280 nan 0.000 0.529 589 M N 2.663 122.404 119.600 0.236 0.000 2.216 589 M HA 0.229 4.712 4.480 0.004 0.000 0.356 589 M C 1.235 177.520 176.300 -0.024 0.000 1.205 589 M CA 0.208 55.578 55.300 0.116 0.000 1.122 589 M CB 1.019 33.669 32.600 0.084 0.000 1.571 589 M HN 0.941 nan 8.290 nan 0.000 0.464 590 G N 1.340 110.090 108.800 -0.084 0.000 2.476 590 G HA2 -0.291 3.672 3.960 0.004 0.000 0.218 590 G HA3 -0.291 3.672 3.960 0.004 0.000 0.218 590 G C 1.207 175.953 174.900 -0.257 0.000 1.164 590 G CA 1.645 46.615 45.100 -0.218 0.000 0.768 590 G HN 0.883 nan 8.290 nan 0.000 0.560 591 T N -0.591 113.851 114.554 -0.188 0.000 2.849 591 T HA -0.091 4.261 4.350 0.004 0.000 0.270 591 T C 1.942 176.482 174.700 -0.267 0.000 1.066 591 T CA 1.727 63.676 62.100 -0.252 0.000 1.130 591 T CB -0.348 68.333 68.868 -0.311 0.000 0.864 591 T HN 0.542 nan 8.240 nan 0.000 0.481 592 E N 0.856 120.914 120.200 -0.236 0.000 2.110 592 E HA -0.038 4.315 4.350 0.004 0.000 0.193 592 E C 2.088 178.407 176.600 -0.467 0.000 0.988 592 E CA 1.359 57.625 56.400 -0.224 0.000 0.804 592 E CB -0.292 29.410 29.700 0.003 0.000 0.745 592 E HN 0.624 nan 8.360 nan 0.000 0.458 593 I N -0.005 120.121 120.570 -0.739 0.000 2.364 593 I HA -0.025 4.148 4.170 0.004 0.000 0.241 593 I C 2.569 178.108 176.117 -0.963 0.000 1.082 593 I CA 0.905 61.480 61.300 -1.210 0.000 1.401 593 I CB -0.522 36.621 38.000 -1.428 0.000 1.126 593 I HN 0.092 nan 8.210 nan 0.000 0.429 594 G N 0.652 109.115 108.800 -0.562 0.000 2.421 594 G HA2 -0.081 3.882 3.960 0.004 0.000 0.217 594 G HA3 -0.081 3.882 3.960 0.004 0.000 0.217 594 G C 1.620 176.455 174.900 -0.108 0.000 1.143 594 G CA 0.710 45.678 45.100 -0.219 0.000 0.784 594 G HN 0.201 nan 8.290 nan 0.000 0.541 595 V N 0.283 120.087 119.914 -0.184 0.000 2.403 595 V HA 0.064 4.187 4.120 0.004 0.000 0.239 595 V C 2.786 178.813 176.094 -0.112 0.000 1.041 595 V CA 1.045 63.267 62.300 -0.129 0.000 1.051 595 V CB -0.252 31.468 31.823 -0.171 0.000 0.704 595 V HN 0.130 nan 8.190 nan 0.000 0.472 596 R N 0.637 121.036 120.500 -0.169 0.000 2.055 596 R HA 0.075 4.418 4.340 0.004 0.000 0.221 596 R C 2.070 178.318 176.300 -0.086 0.000 1.154 596 R CA 1.016 57.044 56.100 -0.121 0.000 0.975 596 R CB -1.193 29.026 30.300 -0.135 0.000 0.869 596 R HN 0.440 nan 8.270 nan 0.000 0.437 597 N N 0.655 119.216 118.700 -0.230 0.000 2.120 597 N HA -0.133 4.610 4.740 0.004 0.000 0.188 597 N C 1.869 177.406 175.510 0.044 0.000 1.024 597 N CA 1.325 54.237 53.050 -0.229 0.000 0.852 597 N CB -0.340 37.639 38.487 -0.847 0.000 1.003 597 N HN 0.406 nan 8.380 nan 0.000 0.424 598 Y N -1.070 119.171 120.300 -0.097 0.000 2.397 598 Y HA 0.071 4.624 4.550 0.004 0.000 0.292 598 Y C 1.728 177.684 175.900 0.093 0.000 1.115 598 Y CA 0.103 58.224 58.100 0.035 0.000 1.208 598 Y CB 0.393 38.844 38.460 -0.015 0.000 1.046 598 Y HN 0.065 nan 8.280 nan 0.000 0.552 599 C N -0.773 118.638 119.300 0.186 0.000 3.228 599 C HA 0.177 4.640 4.460 0.004 0.000 0.290 599 C C 0.112 175.147 174.990 0.075 0.000 1.301 599 C CA -0.728 58.366 59.018 0.125 0.000 1.703 599 C CB -0.694 27.096 27.740 0.083 0.000 2.141 599 C HN 0.226 nan 8.230 nan 0.000 0.656 600 D N 1.737 122.176 120.400 0.064 0.000 2.488 600 D HA -0.007 4.636 4.640 0.004 0.000 0.238 600 D C 0.846 177.186 176.300 0.066 0.000 1.138 600 D CA 0.593 54.620 54.000 0.046 0.000 0.873 600 D CB 0.361 41.184 40.800 0.038 0.000 1.183 600 D HN 0.406 nan 8.370 nan 0.000 0.458 601 N N 0.135 118.862 118.700 0.046 0.000 2.149 601 N HA -0.177 4.566 4.740 0.004 0.000 0.188 601 N C 1.288 176.826 175.510 0.047 0.000 1.019 601 N CA 1.041 54.121 53.050 0.050 0.000 0.857 601 N CB 0.062 38.571 38.487 0.038 0.000 0.997 601 N HN 0.311 nan 8.380 nan 0.000 0.426 602 S N -0.237 115.489 115.700 0.042 0.000 2.631 602 S HA 0.227 4.699 4.470 0.004 0.000 0.217 602 S C 0.927 175.552 174.600 0.042 0.000 0.958 602 S CA -0.223 58.000 58.200 0.037 0.000 0.920 602 S CB 0.304 63.526 63.200 0.036 0.000 0.776 602 S HN 0.097 nan 8.310 nan 0.000 0.517 603 R N 0.198 120.739 120.500 0.069 0.000 2.647 603 R HA 0.394 4.737 4.340 0.004 0.000 0.124 603 R C 0.775 177.118 176.300 0.071 0.000 1.294 603 R CA -0.494 55.666 56.100 0.101 0.000 1.060 603 R CB -1.026 29.396 30.300 0.203 0.000 1.282 603 R HN 0.291 nan 8.270 nan 0.000 0.430 604 Y N 1.630 122.039 120.300 0.181 0.000 2.509 604 Y HA -0.008 4.544 4.550 0.004 0.000 0.293 604 Y C 0.700 176.672 175.900 0.121 0.000 1.133 604 Y CA 1.058 59.264 58.100 0.176 0.000 1.283 604 Y CB -0.183 38.454 38.460 0.295 0.000 1.001 604 Y HN 0.535 nan 8.280 nan 0.000 0.555 605 N N 1.098 119.942 118.700 0.240 0.000 2.688 605 N HA -0.222 4.521 4.740 0.004 0.000 0.258 605 N C 0.338 175.937 175.510 0.148 0.000 1.016 605 N CA 0.434 53.577 53.050 0.156 0.000 0.747 605 N CB -1.015 37.532 38.487 0.101 0.000 0.895 605 N HN 0.624 nan 8.380 nan 0.000 0.543 606 I N -2.679 117.988 120.570 0.160 0.000 3.883 606 I HA 0.081 4.253 4.170 0.004 0.000 0.326 606 I C 1.861 178.050 176.117 0.120 0.000 1.283 606 I CA -0.444 60.921 61.300 0.108 0.000 1.161 606 I CB -0.013 38.009 38.000 0.038 0.000 1.012 606 I HN 0.169 nan 8.210 nan 0.000 0.421 607 L N 1.165 122.483 121.223 0.159 0.000 1.990 607 L HA -0.192 4.150 4.340 0.004 0.000 0.213 607 L C 2.756 179.800 176.870 0.290 0.000 1.072 607 L CA 1.815 56.785 54.840 0.216 0.000 0.755 607 L CB -0.541 41.628 42.059 0.182 0.000 0.889 607 L HN 0.358 nan 8.230 nan 0.000 0.432 608 E N -0.258 120.100 120.200 0.263 0.000 2.033 608 E HA -0.330 4.022 4.350 0.004 0.000 0.199 608 E C 2.058 178.669 176.600 0.018 0.000 1.011 608 E CA 1.814 58.303 56.400 0.148 0.000 0.815 608 E CB -0.225 29.523 29.700 0.079 0.000 0.755 608 E HN 0.486 nan 8.360 nan 0.000 0.451 609 E N 0.577 120.782 120.200 0.008 0.000 2.118 609 E HA -0.171 4.181 4.350 0.004 0.000 0.195 609 E C 2.172 178.718 176.600 -0.090 0.000 0.992 609 E CA 1.006 57.371 56.400 -0.058 0.000 0.804 609 E CB 0.204 29.878 29.700 -0.043 0.000 0.741 609 E HN 0.033 nan 8.360 nan 0.000 0.458 610 V N 0.958 120.870 119.914 -0.003 0.000 2.283 610 V HA -0.214 3.908 4.120 0.004 0.000 0.243 610 V C 2.436 178.537 176.094 0.011 0.000 1.039 610 V CA 1.756 64.090 62.300 0.057 0.000 1.016 610 V CB -0.678 31.259 31.823 0.191 0.000 0.650 610 V HN 0.406 nan 8.190 nan 0.000 0.449 611 A N -0.733 122.133 122.820 0.077 0.000 1.972 611 A HA -0.200 4.123 4.320 0.004 0.000 0.219 611 A C 2.287 179.785 177.584 -0.143 0.000 1.169 611 A CA 1.599 53.671 52.037 0.058 0.000 0.635 611 A CB -0.402 18.754 19.000 0.261 0.000 0.810 611 A HN 0.465 nan 8.150 nan 0.000 0.446 612 K N -0.006 120.271 120.400 -0.206 0.000 1.991 612 K HA -0.164 4.158 4.320 0.004 0.000 0.212 612 K C 1.852 178.228 176.600 -0.373 0.000 1.049 612 K CA 1.580 57.702 56.287 -0.274 0.000 0.932 612 K CB -0.259 32.096 32.500 -0.243 0.000 0.717 612 K HN 0.313 nan 8.250 nan 0.000 0.441 613 K N 0.429 120.502 120.400 -0.545 0.000 2.211 613 K HA -0.087 4.235 4.320 0.004 0.000 0.204 613 K C 1.939 177.935 176.600 -1.006 0.000 1.047 613 K CA 1.168 56.853 56.287 -1.002 0.000 0.935 613 K CB -0.158 31.297 32.500 -1.741 0.000 0.728 613 K HN 0.299 nan 8.250 nan 0.000 0.452 614 M N 0.244 119.498 119.600 -0.577 0.000 2.595 614 M HA -0.042 4.441 4.480 0.004 0.000 0.248 614 M C -0.197 175.980 176.300 -0.206 0.000 1.119 614 M CA 0.249 55.359 55.300 -0.317 0.000 1.079 614 M CB -0.220 32.306 32.600 -0.123 0.000 1.472 614 M HN 0.002 nan 8.290 nan 0.000 0.501 615 D N 1.767 122.027 120.400 -0.234 0.000 2.708 615 D HA -0.158 4.485 4.640 0.004 0.000 0.236 615 D C -0.749 175.488 176.300 -0.105 0.000 1.146 615 D CA 0.430 54.328 54.000 -0.169 0.000 0.662 615 D CB -0.936 39.778 40.800 -0.144 0.000 1.059 615 D HN 0.296 nan 8.370 nan 0.000 0.428 616 L N -0.079 121.092 121.223 -0.086 0.000 2.472 616 L HA 0.203 4.546 4.340 0.004 0.000 0.260 616 L C 1.192 178.013 176.870 -0.083 0.000 1.209 616 L CA -0.301 54.529 54.840 -0.017 0.000 0.817 616 L CB 0.311 42.431 42.059 0.101 0.000 1.106 616 L HN 0.080 nan 8.230 nan 0.000 0.479 617 D N 1.992 122.378 120.400 -0.023 0.000 2.359 617 D HA 0.116 4.758 4.640 0.004 0.000 0.250 617 D C 0.277 176.492 176.300 -0.141 0.000 1.264 617 D CA 0.195 54.159 54.000 -0.060 0.000 0.911 617 D CB 0.884 41.688 40.800 0.006 0.000 1.056 617 D HN 0.386 nan 8.370 nan 0.000 0.499 618 M N 2.964 122.340 119.600 -0.374 0.000 2.419 618 M HA 0.156 4.639 4.480 0.004 0.000 0.252 618 M C 1.715 177.805 176.300 -0.351 0.000 1.143 618 M CA -0.200 54.618 55.300 -0.803 0.000 0.985 618 M CB 0.643 32.574 32.600 -1.115 0.000 1.489 618 M HN 0.157 nan 8.290 nan 0.000 0.484 619 R N 1.647 122.065 120.500 -0.135 0.000 2.075 619 R HA 0.014 4.356 4.340 0.004 0.000 0.226 619 R C 0.282 176.613 176.300 0.052 0.000 1.114 619 R CA 0.914 56.989 56.100 -0.041 0.000 0.972 619 R CB 0.164 30.446 30.300 -0.031 0.000 0.869 619 R HN 0.319 nan 8.270 nan 0.000 0.437 620 K N 0.278 120.743 120.400 0.109 0.000 2.345 620 K HA 0.231 4.554 4.320 0.004 0.000 0.255 620 K C 0.426 177.184 176.600 0.263 0.000 0.934 620 K CA -0.295 56.082 56.287 0.150 0.000 0.801 620 K CB 1.956 34.513 32.500 0.094 0.000 1.137 620 K HN -0.122 nan 8.250 nan 0.000 0.424 621 T N -1.521 113.172 114.554 0.232 0.000 2.897 621 T HA -0.212 4.141 4.350 0.004 0.000 0.271 621 T C 1.667 176.409 174.700 0.070 0.000 1.084 621 T CA 1.657 63.846 62.100 0.149 0.000 1.123 621 T CB -0.496 68.394 68.868 0.037 0.000 0.865 621 T HN 0.640 nan 8.240 nan 0.000 0.496 622 S N 1.623 117.375 115.700 0.086 0.000 2.603 622 S HA 0.022 4.494 4.470 0.004 0.000 0.229 622 S C 1.992 176.635 174.600 0.071 0.000 0.972 622 S CA 0.494 58.727 58.200 0.055 0.000 0.935 622 S CB -0.616 62.612 63.200 0.047 0.000 0.769 622 S HN 0.764 nan 8.310 nan 0.000 0.536 623 S N 1.417 117.191 115.700 0.124 0.000 2.528 623 S HA 0.273 4.746 4.470 0.004 0.000 0.219 623 S C 0.932 175.602 174.600 0.116 0.000 0.985 623 S CA 0.014 58.292 58.200 0.130 0.000 0.914 623 S CB -0.798 62.510 63.200 0.180 0.000 0.776 623 S HN 0.573 nan 8.310 nan 0.000 0.526 624 L N 0.848 122.110 121.223 0.064 0.000 4.140 624 L HA -0.161 4.181 4.340 0.004 0.000 0.406 624 L C 1.613 178.484 176.870 0.002 0.000 1.175 624 L CA 0.676 55.501 54.840 -0.024 0.000 0.939 624 L CB -2.638 39.422 42.059 0.001 0.000 2.105 624 L HN 0.750 nan 8.230 nan 0.000 0.803 625 W N 0.372 121.687 121.300 0.025 0.000 2.321 625 W HA -0.240 4.422 4.660 0.004 0.000 0.306 625 W C 1.734 178.274 176.519 0.036 0.000 1.217 625 W CA 1.560 58.921 57.345 0.026 0.000 1.257 625 W CB -0.791 28.676 29.460 0.012 0.000 1.145 625 W HN 0.242 nan 8.180 nan 0.000 0.509 626 K N 1.019 121.007 120.400 -0.686 0.000 2.057 626 K HA -0.175 4.147 4.320 0.004 0.000 0.207 626 K C 1.579 178.063 176.600 -0.193 0.000 1.049 626 K CA 2.486 58.421 56.287 -0.586 0.000 0.931 626 K CB -0.382 31.592 32.500 -0.877 0.000 0.714 626 K HN 0.047 nan 8.250 nan 0.000 0.440 627 D N 0.381 120.687 120.400 -0.157 0.000 2.117 627 D HA -0.164 4.479 4.640 0.004 0.000 0.197 627 D C 1.964 178.281 176.300 0.028 0.000 0.987 627 D CA 1.083 55.051 54.000 -0.054 0.000 0.829 627 D CB -0.016 40.756 40.800 -0.047 0.000 0.961 627 D HN 0.215 nan 8.370 nan 0.000 0.460 628 Q N 0.471 120.312 119.800 0.068 0.000 2.030 628 Q HA -0.151 4.192 4.340 0.004 0.000 0.204 628 Q C 2.418 178.521 176.000 0.171 0.000 0.986 628 Q CA 1.496 57.377 55.803 0.130 0.000 0.843 628 Q CB -0.349 28.485 28.738 0.160 0.000 0.904 628 Q HN 0.326 nan 8.270 nan 0.000 0.420 629 A N 1.151 124.086 122.820 0.192 0.000 1.940 629 A HA -0.186 4.136 4.320 0.004 0.000 0.219 629 A C 2.122 179.833 177.584 0.212 0.000 1.176 629 A CA 1.294 53.473 52.037 0.236 0.000 0.631 629 A CB -0.669 18.490 19.000 0.266 0.000 0.814 629 A HN 0.325 nan 8.150 nan 0.000 0.446 630 L N 0.052 121.356 121.223 0.134 0.000 1.989 630 L HA -0.140 4.203 4.340 0.004 0.000 0.211 630 L C 2.404 179.341 176.870 0.112 0.000 1.071 630 L CA 2.127 57.028 54.840 0.101 0.000 0.749 630 L CB -0.624 41.451 42.059 0.026 0.000 0.890 630 L HN 0.161 nan 8.230 nan 0.000 0.431 631 V N 0.090 120.070 119.914 0.110 0.000 2.324 631 V HA -0.278 3.844 4.120 0.004 0.000 0.250 631 V C 2.641 178.827 176.094 0.154 0.000 1.060 631 V CA 2.013 64.384 62.300 0.118 0.000 1.042 631 V CB -0.801 31.093 31.823 0.118 0.000 0.650 631 V HN 0.507 nan 8.190 nan 0.000 0.450 632 E N -0.265 120.073 120.200 0.229 0.000 2.107 632 E HA -0.112 4.240 4.350 0.004 0.000 0.191 632 E C 2.154 178.909 176.600 0.260 0.000 0.982 632 E CA 1.079 57.675 56.400 0.326 0.000 0.809 632 E CB -0.251 29.727 29.700 0.464 0.000 0.756 632 E HN 0.580 nan 8.360 nan 0.000 0.459 633 I N 1.925 122.663 120.570 0.280 0.000 2.286 633 I HA -0.250 3.922 4.170 0.004 0.000 0.248 633 I C 2.088 178.291 176.117 0.143 0.000 1.115 633 I CA 0.908 62.393 61.300 0.308 0.000 1.392 633 I CB -0.224 38.004 38.000 0.380 0.000 1.065 633 I HN 0.043 nan 8.210 nan 0.000 0.418 634 N N 0.519 119.274 118.700 0.092 0.000 2.331 634 N HA -0.032 4.711 4.740 0.004 0.000 0.180 634 N C 1.986 177.493 175.510 -0.006 0.000 1.019 634 N CA 1.143 54.206 53.050 0.022 0.000 0.881 634 N CB 0.061 38.555 38.487 0.012 0.000 0.972 634 N HN 0.361 nan 8.380 nan 0.000 0.435 635 I N 1.299 121.859 120.570 -0.017 0.000 2.315 635 I HA -0.203 3.969 4.170 0.004 0.000 0.248 635 I C 2.379 178.379 176.117 -0.196 0.000 1.117 635 I CA 0.605 61.838 61.300 -0.111 0.000 1.404 635 I CB -0.176 37.718 38.000 -0.178 0.000 1.071 635 I HN 0.047 nan 8.210 nan 0.000 0.419 636 A N 0.252 122.925 122.820 -0.243 0.000 1.933 636 A HA -0.130 4.193 4.320 0.004 0.000 0.218 636 A C 2.394 179.944 177.584 -0.057 0.000 1.175 636 A CA 1.528 53.374 52.037 -0.317 0.000 0.628 636 A CB -0.763 17.727 19.000 -0.850 0.000 0.814 636 A HN 0.241 nan 8.150 nan 0.000 0.444 637 V N 0.020 119.928 119.914 -0.010 0.000 2.283 637 V HA -0.220 3.902 4.120 0.004 0.000 0.243 637 V C 2.558 178.672 176.094 0.032 0.000 1.039 637 V CA 1.851 64.172 62.300 0.035 0.000 1.016 637 V CB -0.811 30.944 31.823 -0.114 0.000 0.650 637 V HN 0.563 nan 8.190 nan 0.000 0.449 638 L N -1.103 120.106 121.223 -0.023 0.000 2.042 638 L HA -0.244 4.098 4.340 0.004 0.000 0.210 638 L C 2.529 179.448 176.870 0.083 0.000 1.076 638 L CA 2.148 56.990 54.840 0.004 0.000 0.749 638 L CB -0.782 41.276 42.059 -0.001 0.000 0.893 638 L HN 0.415 nan 8.230 nan 0.000 0.432 639 Y N 0.639 120.900 120.300 -0.066 0.000 2.128 639 Y HA -0.277 4.275 4.550 0.004 0.000 0.284 639 Y C 2.755 178.650 175.900 -0.009 0.000 1.154 639 Y CA 1.747 59.800 58.100 -0.079 0.000 1.149 639 Y CB -0.300 38.045 38.460 -0.191 0.000 0.976 639 Y HN 0.086 nan 8.280 nan 0.000 0.505 640 S N 0.020 115.689 115.700 -0.051 0.000 2.355 640 S HA -0.138 4.334 4.470 0.004 0.000 0.222 640 S C 1.796 176.361 174.600 -0.058 0.000 1.031 640 S CA 1.326 59.454 58.200 -0.119 0.000 0.993 640 S CB -0.753 62.484 63.200 0.061 0.000 0.859 640 S HN 0.404 nan 8.310 nan 0.000 0.453 641 F N 1.991 121.878 119.950 -0.106 0.000 2.102 641 F HA -0.125 4.405 4.527 0.004 0.000 0.298 641 F C 2.718 178.457 175.800 -0.101 0.000 1.105 641 F CA 1.226 59.186 58.000 -0.066 0.000 1.239 641 F CB -0.834 38.156 39.000 -0.017 0.000 0.991 641 F HN 0.175 nan 8.300 nan 0.000 0.474 642 Q N -0.534 119.308 119.800 0.070 0.000 2.096 642 Q HA -0.179 4.164 4.340 0.004 0.000 0.204 642 Q C 2.353 178.284 176.000 -0.115 0.000 0.982 642 Q CA 2.035 57.824 55.803 -0.024 0.000 0.850 642 Q CB -0.342 28.385 28.738 -0.018 0.000 0.901 642 Q HN 0.255 nan 8.270 nan 0.000 0.422 643 S N 0.591 116.143 115.700 -0.247 0.000 2.402 643 S HA -0.104 4.369 4.470 0.004 0.000 0.229 643 S C 0.869 175.355 174.600 -0.190 0.000 1.021 643 S CA 1.170 59.194 58.200 -0.294 0.000 0.974 643 S CB -0.012 62.858 63.200 -0.551 0.000 0.800 643 S HN 0.339 nan 8.310 nan 0.000 0.484 644 D N 0.524 120.819 120.400 -0.175 0.000 2.350 644 D HA 0.151 4.794 4.640 0.004 0.000 0.213 644 D C 0.009 176.241 176.300 -0.113 0.000 1.031 644 D CA 0.176 54.089 54.000 -0.145 0.000 0.861 644 D CB 0.068 40.760 40.800 -0.180 0.000 0.926 644 D HN 0.275 nan 8.370 nan 0.000 0.520 645 K N -0.374 119.971 120.400 -0.090 0.000 3.203 645 K HA -0.110 4.213 4.320 0.004 0.000 0.270 645 K C -0.950 175.618 176.600 -0.052 0.000 1.132 645 K CA 0.028 56.277 56.287 -0.064 0.000 0.794 645 K CB -1.800 30.661 32.500 -0.064 0.000 1.270 645 K HN 0.002 nan 8.250 nan 0.000 0.491 646 V N 1.540 121.435 119.914 -0.031 0.000 2.384 646 V HA 0.143 4.265 4.120 0.004 0.000 0.287 646 V C 0.821 177.008 176.094 0.155 0.000 1.020 646 V CA -0.628 61.685 62.300 0.021 0.000 0.850 646 V CB 1.765 33.511 31.823 -0.127 0.000 0.987 646 V HN 0.277 nan 8.190 nan 0.000 0.436 647 T N 6.475 121.066 114.554 0.061 0.000 2.923 647 T HA 0.357 4.709 4.350 0.004 0.000 0.304 647 T C -0.205 174.564 174.700 0.116 0.000 1.044 647 T CA 0.887 62.946 62.100 -0.068 0.000 1.141 647 T CB 0.199 68.858 68.868 -0.348 0.000 1.023 647 T HN 0.606 nan 8.240 nan 0.000 0.533 648 I N 1.804 122.383 120.570 0.015 0.000 2.897 648 I HA 0.582 4.754 4.170 0.004 0.000 0.299 648 I C -1.706 174.446 176.117 0.058 0.000 1.527 648 I CA -0.926 60.429 61.300 0.091 0.000 0.979 648 I CB 1.854 39.834 38.000 -0.034 0.000 1.360 648 I HN 0.478 nan 8.210 nan 0.000 0.495 649 V N 4.843 124.844 119.914 0.145 0.000 2.709 649 V HA 0.487 4.610 4.120 0.004 0.000 0.308 649 V C -1.117 175.032 176.094 0.092 0.000 1.062 649 V CA -0.254 62.128 62.300 0.137 0.000 0.901 649 V CB 2.207 34.190 31.823 0.267 0.000 1.003 649 V HN 0.887 nan 8.190 nan 0.000 0.425 650 D N 3.911 124.345 120.400 0.056 0.000 2.377 650 D HA 0.175 4.818 4.640 0.004 0.000 0.245 650 D C 1.187 177.498 176.300 0.018 0.000 1.196 650 D CA 0.288 54.309 54.000 0.035 0.000 0.962 650 D CB 0.449 41.240 40.800 -0.015 0.000 1.127 650 D HN 0.725 nan 8.370 nan 0.000 0.471 651 H N -0.767 118.234 119.070 -0.115 0.000 2.502 651 H HA -0.061 4.497 4.556 0.004 0.000 0.283 651 H C 1.053 176.277 175.328 -0.173 0.000 1.015 651 H CA 0.999 56.947 56.048 -0.166 0.000 1.298 651 H CB -0.529 29.085 29.762 -0.247 0.000 1.411 651 H HN 0.491 nan 8.280 nan 0.000 0.556 652 H N 1.147 120.017 119.070 -0.333 0.000 2.276 652 H HA -0.101 4.457 4.556 0.004 0.000 0.301 652 H C 2.483 177.791 175.328 -0.034 0.000 1.073 652 H CA 1.534 57.485 56.048 -0.161 0.000 1.311 652 H CB -0.364 29.276 29.762 -0.204 0.000 1.379 652 H HN 0.395 nan 8.280 nan 0.000 0.494 653 S N 0.730 116.485 115.700 0.092 0.000 2.365 653 S HA -0.196 4.276 4.470 0.004 0.000 0.225 653 S C 2.432 177.100 174.600 0.113 0.000 1.039 653 S CA 1.535 59.790 58.200 0.090 0.000 1.033 653 S CB -0.381 62.863 63.200 0.074 0.000 0.887 653 S HN 0.485 nan 8.310 nan 0.000 0.447 654 A N 0.744 123.632 122.820 0.113 0.000 1.902 654 A HA -0.059 4.264 4.320 0.004 0.000 0.217 654 A C 2.529 180.215 177.584 0.170 0.000 1.181 654 A CA 2.377 54.502 52.037 0.146 0.000 0.623 654 A CB -1.594 17.484 19.000 0.131 0.000 0.818 654 A HN 0.823 nan 8.150 nan 0.000 0.443 655 T N -2.330 112.311 114.554 0.145 0.000 2.857 655 T HA -0.094 4.259 4.350 0.004 0.000 0.266 655 T C 1.754 176.589 174.700 0.225 0.000 1.048 655 T CA 1.338 63.548 62.100 0.184 0.000 1.139 655 T CB -0.311 68.633 68.868 0.128 0.000 0.874 655 T HN 0.592 nan 8.240 nan 0.000 0.455 656 E N 1.069 121.371 120.200 0.170 0.000 2.077 656 E HA -0.138 4.215 4.350 0.004 0.000 0.193 656 E C 2.339 179.024 176.600 0.142 0.000 0.989 656 E CA 1.212 57.698 56.400 0.143 0.000 0.800 656 E CB -0.232 29.534 29.700 0.110 0.000 0.746 656 E HN 0.503 nan 8.360 nan 0.000 0.452 657 S N 0.035 115.830 115.700 0.158 0.000 2.368 657 S HA -0.155 4.318 4.470 0.004 0.000 0.225 657 S C 1.468 176.188 174.600 0.200 0.000 1.030 657 S CA 1.138 59.433 58.200 0.159 0.000 0.999 657 S CB -0.401 62.896 63.200 0.162 0.000 0.844 657 S HN 0.407 nan 8.310 nan 0.000 0.459 658 F N 2.125 122.144 119.950 0.114 0.000 2.186 658 F HA -0.061 4.469 4.527 0.004 0.000 0.299 658 F C 1.779 177.674 175.800 0.158 0.000 1.090 658 F CA 0.893 58.980 58.000 0.144 0.000 1.307 658 F CB -0.235 38.832 39.000 0.112 0.000 1.019 658 F HN 0.094 nan 8.300 nan 0.000 0.489 659 I N 0.821 121.435 120.570 0.074 0.000 2.179 659 I HA -0.290 3.883 4.170 0.004 0.000 0.242 659 I C 2.268 178.336 176.117 -0.081 0.000 1.088 659 I CA 1.527 62.812 61.300 -0.025 0.000 1.357 659 I CB -1.323 36.733 38.000 0.094 0.000 1.051 659 I HN 0.174 nan 8.210 nan 0.000 0.409 660 K N -0.495 119.899 120.400 -0.009 0.000 2.063 660 K HA -0.261 4.062 4.320 0.004 0.000 0.208 660 K C 2.190 178.776 176.600 -0.023 0.000 1.048 660 K CA 1.632 57.916 56.287 -0.005 0.000 0.928 660 K CB -0.401 32.120 32.500 0.035 0.000 0.713 660 K HN 0.327 nan 8.250 nan 0.000 0.442 661 H N 0.902 119.899 119.070 -0.120 0.000 2.290 661 H HA -0.106 4.453 4.556 0.004 0.000 0.298 661 H C 2.004 177.213 175.328 -0.197 0.000 1.087 661 H CA 2.185 58.150 56.048 -0.138 0.000 1.291 661 H CB -0.120 29.555 29.762 -0.144 0.000 1.369 661 H HN 0.100 nan 8.280 nan 0.000 0.492 662 M N 0.141 119.418 119.600 -0.539 0.000 2.117 662 M HA -0.174 4.308 4.480 0.004 0.000 0.262 662 M C 1.774 177.990 176.300 -0.140 0.000 1.065 662 M CA 2.169 57.183 55.300 -0.475 0.000 1.114 662 M CB -0.043 32.244 32.600 -0.521 0.000 1.361 662 M HN 0.479 nan 8.290 nan 0.000 0.408 663 E N -0.127 119.997 120.200 -0.127 0.000 2.106 663 E HA -0.210 4.143 4.350 0.004 0.000 0.192 663 E C 1.662 178.251 176.600 -0.018 0.000 0.984 663 E CA 1.406 57.773 56.400 -0.054 0.000 0.806 663 E CB -0.358 29.298 29.700 -0.073 0.000 0.750 663 E HN 0.592 nan 8.360 nan 0.000 0.458 664 N N 1.127 119.784 118.700 -0.071 0.000 2.084 664 N HA -0.184 4.559 4.740 0.004 0.000 0.190 664 N C 1.711 177.185 175.510 -0.061 0.000 1.030 664 N CA 1.162 54.184 53.050 -0.046 0.000 0.849 664 N CB 0.092 38.565 38.487 -0.023 0.000 1.012 664 N HN 0.022 nan 8.380 nan 0.000 0.423 665 E N -0.326 119.767 120.200 -0.178 0.000 2.097 665 E HA -0.214 4.139 4.350 0.004 0.000 0.196 665 E C 1.779 178.312 176.600 -0.111 0.000 1.000 665 E CA 1.086 57.364 56.400 -0.203 0.000 0.804 665 E CB -0.557 28.902 29.700 -0.401 0.000 0.740 665 E HN 0.593 nan 8.360 nan 0.000 0.454 666 Y N 0.893 121.118 120.300 -0.125 0.000 2.333 666 Y HA -0.134 4.419 4.550 0.005 0.000 0.290 666 Y C 2.528 178.402 175.900 -0.043 0.000 1.144 666 Y CA 1.276 59.339 58.100 -0.062 0.000 1.228 666 Y CB 0.048 38.476 38.460 -0.055 0.000 0.985 666 Y HN 0.005 nan 8.280 nan 0.000 0.542 667 R N -1.077 119.475 120.500 0.086 0.000 2.055 667 R HA -0.103 4.240 4.340 0.004 0.000 0.226 667 R C 2.404 178.714 176.300 0.016 0.000 1.135 667 R CA 1.564 57.689 56.100 0.042 0.000 0.959 667 R CB -0.983 29.330 30.300 0.023 0.000 0.854 667 R HN 0.494 nan 8.270 nan 0.000 0.431 668 C N -0.612 118.690 119.300 0.004 0.000 2.464 668 C HA 0.223 4.686 4.460 0.004 0.000 0.278 668 C C 2.198 177.183 174.990 -0.008 0.000 1.375 668 C CA 0.105 59.127 59.018 0.006 0.000 1.761 668 C CB -0.398 27.358 27.740 0.026 0.000 1.944 668 C HN 0.330 nan 8.230 nan 0.000 0.509 669 R N 0.120 120.596 120.500 -0.040 0.000 2.419 669 R HA 0.290 4.632 4.340 0.004 0.000 0.235 669 R C 1.550 177.803 176.300 -0.078 0.000 0.899 669 R CA 0.777 56.840 56.100 -0.062 0.000 1.048 669 R CB 0.365 30.603 30.300 -0.103 0.000 1.182 669 R HN 0.643 nan 8.270 nan 0.000 0.544 670 G N 0.252 109.005 108.800 -0.077 0.000 2.147 670 G HA2 -0.191 3.772 3.960 0.004 0.000 0.244 670 G HA3 -0.191 3.772 3.960 0.004 0.000 0.244 670 G C 0.102 174.868 174.900 -0.223 0.000 1.005 670 G CA 0.239 45.297 45.100 -0.069 0.000 0.713 670 G HN 0.762 nan 8.290 nan 0.000 0.515 671 G N -2.569 105.942 108.800 -0.483 0.000 2.339 671 G HA2 0.524 4.486 3.960 0.004 0.000 0.302 671 G HA3 0.524 4.486 3.960 0.004 0.000 0.302 671 G C -0.817 173.715 174.900 -0.613 0.000 1.425 671 G CA 0.286 44.864 45.100 -0.869 0.000 0.899 671 G HN 1.824 nan 8.290 nan 0.000 0.619 672 C N 2.598 121.574 119.300 -0.540 0.000 3.027 672 C HA 0.646 5.109 4.460 0.004 0.000 0.350 672 C C -2.443 172.443 174.990 -0.174 0.000 1.042 672 C CA -1.249 57.618 59.018 -0.252 0.000 1.350 672 C CB 0.616 28.249 27.740 -0.178 0.000 1.809 672 C HN 0.692 nan 8.230 nan 0.000 0.513 673 P HA 0.380 nan 4.420 nan 0.000 0.267 673 P C -0.609 176.585 177.300 -0.176 0.000 1.205 673 P CA 0.670 63.399 63.100 -0.618 0.000 0.765 673 P CB 1.041 32.180 31.700 -0.935 0.000 0.828 674 A N 2.388 125.169 122.820 -0.065 0.000 2.488 674 A HA 0.415 4.737 4.320 0.004 0.000 0.295 674 A C -1.210 176.424 177.584 0.083 0.000 1.045 674 A CA -0.544 51.554 52.037 0.103 0.000 0.703 674 A CB 1.260 20.450 19.000 0.317 0.000 1.271 674 A HN 0.460 nan 8.150 nan 0.000 0.400 675 D N 2.066 122.500 120.400 0.057 0.000 2.427 675 D HA 0.180 4.822 4.640 0.004 0.000 0.226 675 D C 0.726 177.148 176.300 0.203 0.000 1.076 675 D CA -0.505 53.555 54.000 0.100 0.000 0.849 675 D CB 0.510 41.299 40.800 -0.018 0.000 1.052 675 D HN 0.589 nan 8.370 nan 0.000 0.515 676 W N 3.957 125.292 121.300 0.059 0.000 2.335 676 W HA -0.247 4.415 4.660 0.005 0.000 0.311 676 W C 1.783 178.339 176.519 0.061 0.000 1.213 676 W CA 1.228 58.597 57.345 0.041 0.000 1.274 676 W CB -0.066 29.393 29.460 -0.002 0.000 1.148 676 W HN 0.319 nan 8.180 nan 0.000 0.498 677 V N -0.205 120.026 119.914 0.529 0.000 2.439 677 V HA -0.331 3.792 4.120 0.004 0.000 0.253 677 V C 1.525 177.742 176.094 0.206 0.000 1.074 677 V CA 2.183 64.726 62.300 0.405 0.000 1.076 677 V CB -0.917 31.160 31.823 0.424 0.000 0.664 677 V HN 0.335 nan 8.190 nan 0.000 0.461 678 W N -1.734 119.546 121.300 -0.034 0.000 2.640 678 W HA 0.262 4.924 4.660 0.004 0.000 0.271 678 W C 2.172 178.583 176.519 -0.180 0.000 1.218 678 W CA -0.202 57.091 57.345 -0.086 0.000 1.382 678 W CB -0.272 29.156 29.460 -0.053 0.000 1.067 678 W HN 0.054 nan 8.180 nan 0.000 0.590 679 I N 0.233 120.783 120.570 -0.034 0.000 2.315 679 I HA -0.110 4.062 4.170 0.004 0.000 0.248 679 I C 0.675 176.605 176.117 -0.312 0.000 1.117 679 I CA 0.902 62.051 61.300 -0.252 0.000 1.404 679 I CB -1.614 36.165 38.000 -0.370 0.000 1.071 679 I HN -0.396 nan 8.210 nan 0.000 0.419 680 V N 3.926 123.562 119.914 -0.465 0.000 2.479 680 V HA 0.069 4.192 4.120 0.004 0.000 0.281 680 V C -1.872 174.055 176.094 -0.278 0.000 1.031 680 V CA -0.998 61.014 62.300 -0.480 0.000 1.038 680 V CB 0.078 31.340 31.823 -0.936 0.000 0.981 680 V HN 0.136 nan 8.190 nan 0.000 0.478 681 P HA 0.184 nan 4.420 nan 0.000 0.272 681 P C -2.018 175.169 177.300 -0.189 0.000 1.230 681 P CA -1.274 61.714 63.100 -0.188 0.000 0.788 681 P CB 0.099 31.686 31.700 -0.188 0.000 0.949 682 P HA 0.080 nan 4.420 nan 0.000 0.253 682 P C -0.181 177.022 177.300 -0.160 0.000 1.260 682 P CA 0.796 63.794 63.100 -0.170 0.000 0.800 682 P CB 0.023 31.615 31.700 -0.179 0.000 1.162 683 M N -4.428 115.047 119.600 -0.209 0.000 2.550 683 M HA 0.554 5.036 4.480 0.004 0.000 0.292 683 M C -0.320 175.894 176.300 -0.144 0.000 1.221 683 M CA -0.617 54.579 55.300 -0.175 0.000 0.873 683 M CB 1.985 34.460 32.600 -0.209 0.000 1.727 683 M HN -0.339 nan 8.290 nan 0.000 0.459 684 S N 0.298 115.963 115.700 -0.059 0.000 3.587 684 S HA -0.181 4.292 4.470 0.004 0.000 0.337 684 S C 1.101 175.698 174.600 -0.004 0.000 1.119 684 S CA 0.816 59.019 58.200 0.005 0.000 0.976 684 S CB -2.134 61.137 63.200 0.119 0.000 0.922 684 S HN 1.244 nan 8.310 nan 0.000 0.503 685 G N 2.400 111.179 108.800 -0.034 0.000 2.681 685 G HA2 -0.357 3.606 3.960 0.004 0.000 0.220 685 G HA3 -0.357 3.606 3.960 0.004 0.000 0.220 685 G C 1.498 176.332 174.900 -0.110 0.000 1.210 685 G CA 1.754 46.864 45.100 0.018 0.000 0.783 685 G HN 1.348 nan 8.290 nan 0.000 0.609 686 S N 0.754 116.110 115.700 -0.574 0.000 2.515 686 S HA 0.035 4.507 4.470 0.004 0.000 0.231 686 S C 2.173 176.766 174.600 -0.011 0.000 0.987 686 S CA 0.962 58.699 58.200 -0.772 0.000 0.936 686 S CB -0.434 61.998 63.200 -1.280 0.000 0.766 686 S HN 0.756 nan 8.310 nan 0.000 0.528 687 I N 0.882 121.472 120.570 0.033 0.000 3.735 687 I HA 0.239 4.412 4.170 0.004 0.000 0.310 687 I C 0.474 176.717 176.117 0.211 0.000 1.270 687 I CA -0.155 61.222 61.300 0.129 0.000 1.207 687 I CB -0.724 37.345 38.000 0.115 0.000 1.013 687 I HN 0.259 nan 8.210 nan 0.000 0.452 688 T N -1.678 113.010 114.554 0.223 0.000 2.855 688 T HA 0.470 4.823 4.350 0.004 0.000 0.281 688 T C -1.668 173.210 174.700 0.296 0.000 1.007 688 T CA -1.955 60.288 62.100 0.239 0.000 1.009 688 T CB 1.913 70.883 68.868 0.169 0.000 0.983 688 T HN -0.108 nan 8.240 nan 0.000 0.455 689 P HA -0.058 nan 4.420 nan 0.000 0.223 689 P C 1.794 179.301 177.300 0.344 0.000 1.151 689 P CA 0.816 64.090 63.100 0.289 0.000 0.787 689 P CB -0.354 31.460 31.700 0.190 0.000 0.788 690 V N -3.873 116.202 119.914 0.268 0.000 2.626 690 V HA -0.197 3.926 4.120 0.004 0.000 0.252 690 V C 2.310 178.522 176.094 0.198 0.000 1.067 690 V CA 1.152 63.578 62.300 0.210 0.000 1.081 690 V CB -2.233 29.640 31.823 0.082 0.000 0.686 690 V HN -0.121 nan 8.190 nan 0.000 0.468 691 F N 1.767 121.755 119.950 0.064 0.000 2.154 691 F HA -0.198 4.331 4.527 0.004 0.000 0.301 691 F C 2.476 178.415 175.800 0.231 0.000 1.087 691 F CA 2.406 60.453 58.000 0.078 0.000 1.274 691 F CB -0.220 38.714 39.000 -0.110 0.000 1.009 691 F HN 0.302 nan 8.300 nan 0.000 0.485 692 H N -1.586 117.809 119.070 0.541 0.000 2.539 692 H HA 0.098 4.656 4.556 0.004 0.000 0.269 692 H C 0.376 175.949 175.328 0.408 0.000 0.980 692 H CA 0.055 56.385 56.048 0.471 0.000 1.152 692 H CB -0.013 29.996 29.762 0.412 0.000 1.407 692 H HN 0.196 nan 8.280 nan 0.000 0.564 693 Q N 2.297 122.375 119.800 0.465 0.000 2.314 693 Q HA 0.101 4.443 4.340 0.004 0.000 0.257 693 Q C -0.479 175.755 176.000 0.389 0.000 0.975 693 Q CA -0.191 55.832 55.803 0.367 0.000 0.933 693 Q CB 0.463 29.386 28.738 0.308 0.000 1.195 693 Q HN 0.270 nan 8.270 nan 0.000 0.426 694 E N 3.561 123.940 120.200 0.299 0.000 2.413 694 E HA 0.172 4.525 4.350 0.004 0.000 0.263 694 E C -0.463 176.272 176.600 0.225 0.000 1.015 694 E CA 0.474 57.010 56.400 0.227 0.000 0.916 694 E CB 0.682 30.500 29.700 0.197 0.000 0.947 694 E HN 0.590 nan 8.360 nan 0.000 0.440 695 M N 2.472 122.208 119.600 0.226 0.000 2.550 695 M HA 0.420 4.903 4.480 0.004 0.000 0.292 695 M C -1.141 175.273 176.300 0.190 0.000 1.221 695 M CA -0.677 54.771 55.300 0.247 0.000 0.873 695 M CB 1.851 34.641 32.600 0.317 0.000 1.727 695 M HN 0.248 nan 8.290 nan 0.000 0.459 696 L N 1.733 123.073 121.223 0.196 0.000 2.349 696 L HA 0.510 4.852 4.340 0.004 0.000 0.278 696 L C -0.759 176.165 176.870 0.090 0.000 0.996 696 L CA -0.379 54.573 54.840 0.186 0.000 0.825 696 L CB 1.772 44.005 42.059 0.290 0.000 1.243 696 L HN 0.711 nan 8.230 nan 0.000 0.412 697 N N 3.140 121.893 118.700 0.089 0.000 2.408 697 N HA 0.588 5.330 4.740 0.004 0.000 0.280 697 N C -1.709 173.846 175.510 0.076 0.000 1.002 697 N CA -0.370 52.666 53.050 -0.023 0.000 0.907 697 N CB 1.416 39.915 38.487 0.019 0.000 1.161 697 N HN 0.475 nan 8.380 nan 0.000 0.488 698 Y N -0.167 120.154 120.300 0.035 0.000 2.677 698 Y HA 0.442 4.994 4.550 0.004 0.000 0.334 698 Y C -1.461 174.449 175.900 0.017 0.000 1.196 698 Y CA -1.336 56.783 58.100 0.031 0.000 1.059 698 Y CB 0.727 39.219 38.460 0.053 0.000 1.315 698 Y HN 0.253 nan 8.280 nan 0.000 0.455 699 R N 1.770 122.416 120.500 0.244 0.000 2.255 699 R HA 0.725 5.067 4.340 0.004 0.000 0.326 699 R C -1.374 175.021 176.300 0.158 0.000 0.986 699 R CA -0.482 55.694 56.100 0.127 0.000 0.847 699 R CB 1.019 31.358 30.300 0.065 0.000 1.111 699 R HN 0.698 nan 8.270 nan 0.000 0.452 700 L N 1.735 123.025 121.223 0.110 0.000 2.330 700 L HA 0.612 4.955 4.340 0.004 0.000 0.271 700 L C 0.291 177.188 176.870 0.045 0.000 1.013 700 L CA -0.994 53.903 54.840 0.095 0.000 0.816 700 L CB 2.127 44.248 42.059 0.104 0.000 1.287 700 L HN 0.624 nan 8.230 nan 0.000 0.435 701 T N -1.341 113.244 114.554 0.052 0.000 2.925 701 T HA 0.594 4.947 4.350 0.004 0.000 0.285 701 T C -2.631 172.119 174.700 0.084 0.000 1.021 701 T CA -2.243 59.879 62.100 0.037 0.000 1.042 701 T CB 1.540 70.430 68.868 0.038 0.000 1.037 701 T HN 0.211 nan 8.240 nan 0.000 0.481 702 P HA 0.279 nan 4.420 nan 0.000 0.269 702 P C -0.478 176.743 177.300 -0.133 0.000 1.211 702 P CA -0.131 62.934 63.100 -0.058 0.000 0.781 702 P CB 0.399 32.050 31.700 -0.081 0.000 0.877 703 S N -0.242 115.319 115.700 -0.231 0.000 2.625 703 S HA 0.665 5.137 4.470 0.004 0.000 0.271 703 S C -1.469 172.896 174.600 -0.392 0.000 1.161 703 S CA -0.837 57.217 58.200 -0.244 0.000 0.820 703 S CB 0.769 63.919 63.200 -0.084 0.000 1.137 703 S HN 0.138 nan 8.310 nan 0.000 0.470 704 F N 1.205 121.129 119.950 -0.043 0.000 2.411 704 F HA 0.582 5.112 4.527 0.004 0.000 0.352 704 F C 0.588 176.378 175.800 -0.018 0.000 1.123 704 F CA -0.359 57.626 58.000 -0.026 0.000 1.044 704 F CB 1.559 40.522 39.000 -0.061 0.000 1.135 704 F HN 0.471 nan 8.300 nan 0.000 0.461 705 E N 1.865 122.169 120.200 0.173 0.000 2.227 705 E HA 0.595 4.948 4.350 0.004 0.000 0.268 705 E C -0.654 175.996 176.600 0.083 0.000 0.907 705 E CA -0.992 55.458 56.400 0.084 0.000 0.786 705 E CB 2.236 31.959 29.700 0.038 0.000 1.191 705 E HN 0.602 nan 8.360 nan 0.000 0.411 706 A N 2.247 125.089 122.820 0.037 0.000 2.407 706 A HA 0.328 4.650 4.320 0.004 0.000 0.248 706 A C 0.091 177.674 177.584 -0.002 0.000 1.082 706 A CA -0.095 51.954 52.037 0.019 0.000 0.785 706 A CB 0.203 19.208 19.000 0.008 0.000 1.020 706 A HN 0.605 nan 8.150 nan 0.000 0.489 707 Q N 1.292 121.074 119.800 -0.030 0.000 2.456 707 Q HA 0.721 5.064 4.340 0.004 0.000 0.283 707 Q C -2.922 173.006 176.000 -0.119 0.000 1.084 707 Q CA -2.026 53.741 55.803 -0.061 0.000 0.801 707 Q CB 1.329 30.036 28.738 -0.050 0.000 1.434 707 Q HN 0.513 nan 8.270 nan 0.000 0.419 708 P HA 0.111 nan 4.420 nan 0.000 0.272 708 P C -0.794 176.285 177.300 -0.368 0.000 1.223 708 P CA -0.133 62.839 63.100 -0.213 0.000 0.784 708 P CB 0.496 32.088 31.700 -0.180 0.000 0.923 709 D N 3.003 123.079 120.400 -0.540 0.000 2.455 709 D HA 0.012 4.655 4.640 0.004 0.000 0.241 709 D C -1.344 174.287 176.300 -1.114 0.000 1.138 709 D CA -0.869 52.523 54.000 -1.013 0.000 0.877 709 D CB 0.444 40.304 40.800 -1.566 0.000 1.187 709 D HN 0.235 nan 8.370 nan 0.000 0.451 710 P HA -0.081 nan 4.420 nan 0.000 0.223 710 P C 1.230 177.979 177.300 -0.919 0.000 1.151 710 P CA 0.819 63.301 63.100 -1.029 0.000 0.787 710 P CB -0.082 30.747 31.700 -1.451 0.000 0.788 711 W N -0.615 120.250 121.300 -0.725 0.000 2.595 711 W HA 0.091 4.754 4.660 0.004 0.000 0.257 711 W C 1.254 177.790 176.519 0.028 0.000 1.267 711 W CA 0.286 57.511 57.345 -0.201 0.000 1.300 711 W CB -2.052 27.465 29.460 0.094 0.000 1.120 711 W HN -0.168 nan 8.180 nan 0.000 0.618 712 N N 0.521 119.067 118.700 -0.257 0.000 2.354 712 N HA -0.078 4.664 4.740 0.004 0.000 0.179 712 N C 1.671 177.154 175.510 -0.045 0.000 1.021 712 N CA 2.340 55.341 53.050 -0.082 0.000 0.887 712 N CB -0.466 37.903 38.487 -0.197 0.000 0.974 712 N HN 0.495 nan 8.380 nan 0.000 0.437 713 T N -3.600 110.886 114.554 -0.112 0.000 2.978 713 T HA 0.057 4.409 4.350 0.004 0.000 0.248 713 T C 0.715 175.404 174.700 -0.018 0.000 1.018 713 T CA -0.192 61.867 62.100 -0.068 0.000 1.026 713 T CB -0.267 68.533 68.868 -0.114 0.000 1.032 713 T HN 0.113 nan 8.240 nan 0.000 0.485 714 H N 1.648 120.645 119.070 -0.122 0.000 2.928 714 H HA 0.396 4.955 4.556 0.004 0.000 0.338 714 H C -0.530 174.720 175.328 -0.129 0.000 1.047 714 H CA -0.112 55.843 56.048 -0.155 0.000 1.435 714 H CB 0.495 30.145 29.762 -0.187 0.000 1.428 714 H HN 0.045 nan 8.280 nan 0.000 0.590 715 V N 7.261 126.724 119.914 -0.752 0.000 2.339 715 V HA -0.001 4.122 4.120 0.004 0.000 0.261 715 V C -0.274 175.358 176.094 -0.770 0.000 1.058 715 V CA -0.436 61.562 62.300 -0.504 0.000 0.897 715 V CB -0.740 30.907 31.823 -0.293 0.000 1.052 715 V HN 0.736 nan 8.190 nan 0.000 0.480 716 W N 4.815 125.927 121.300 -0.312 0.000 2.322 716 W HA 0.193 4.856 4.660 0.004 0.000 0.328 716 W C 1.335 177.808 176.519 -0.077 0.000 1.395 716 W CA -0.151 57.129 57.345 -0.108 0.000 1.267 716 W CB 0.499 29.989 29.460 0.050 0.000 1.259 716 W HN 0.478 nan 8.180 nan 0.000 0.560 717 K N 2.670 123.168 120.400 0.163 0.000 2.367 717 K HA 0.278 4.601 4.320 0.004 0.000 0.194 717 K C 0.923 177.599 176.600 0.126 0.000 1.027 717 K CA 0.511 56.850 56.287 0.087 0.000 1.075 717 K CB 0.251 32.770 32.500 0.031 0.000 0.845 717 K HN 0.745 nan 8.250 nan 0.000 0.529 718 G N 0.000 108.926 108.800 0.210 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 718 G CA 0.000 45.185 45.100 0.142 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925