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 3n5w_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.072 176.300 -0.379 0.000 0.893 299 R CA 0.000 55.884 56.100 -0.360 0.000 0.921 299 R CB 0.000 30.217 30.300 -0.138 0.000 0.687 300 F N 4.958 124.965 119.950 0.095 0.000 2.404 300 F HA 0.510 4.976 4.527 -0.102 0.000 0.354 300 F C 0.077 175.930 175.800 0.088 0.000 1.122 300 F CA -0.803 57.261 58.000 0.106 0.000 1.080 300 F CB 1.351 40.383 39.000 0.053 0.000 1.131 300 F HN 0.115 nan 8.300 nan 0.000 0.471 301 L N 4.105 125.466 121.223 0.230 0.000 2.307 301 L HA 0.492 4.771 4.340 -0.102 0.000 0.284 301 L C -0.371 176.569 176.870 0.116 0.000 1.023 301 L CA -0.926 53.962 54.840 0.080 0.000 0.810 301 L CB 1.823 43.805 42.059 -0.129 0.000 1.231 301 L HN 0.560 nan 8.230 nan 0.000 0.423 302 K N 2.414 122.857 120.400 0.072 0.000 2.172 302 K HA 0.565 4.824 4.320 -0.102 0.000 0.276 302 K C -0.805 175.808 176.600 0.021 0.000 1.013 302 K CA -0.590 55.722 56.287 0.040 0.000 0.913 302 K CB 1.994 34.498 32.500 0.007 0.000 1.055 302 K HN 0.409 nan 8.250 nan 0.000 0.461 303 V N -0.471 119.431 119.914 -0.019 0.000 2.604 303 V HA 0.535 4.594 4.120 -0.102 0.000 0.305 303 V C -0.667 175.353 176.094 -0.124 0.000 1.043 303 V CA -0.964 61.314 62.300 -0.036 0.000 0.888 303 V CB 1.505 33.324 31.823 -0.007 0.000 0.995 303 V HN 0.715 nan 8.190 nan 0.000 0.429 304 K N 3.365 123.682 120.400 -0.138 0.000 2.207 304 K HA 0.445 4.704 4.320 -0.102 0.000 0.255 304 K C -0.673 175.767 176.600 -0.267 0.000 0.941 304 K CA -0.700 55.401 56.287 -0.310 0.000 0.825 304 K CB 1.616 33.755 32.500 -0.601 0.000 1.119 304 K HN 0.904 nan 8.250 nan 0.000 0.430 305 N N 3.673 122.223 118.700 -0.250 0.000 2.422 305 N HA 0.090 4.769 4.740 -0.102 0.000 0.266 305 N C -0.230 175.191 175.510 -0.149 0.000 1.007 305 N CA -0.277 52.723 53.050 -0.083 0.000 0.941 305 N CB 0.528 39.011 38.487 -0.007 0.000 1.115 305 N HN 0.674 nan 8.380 nan 0.000 0.492 306 W N 1.843 123.224 121.300 0.134 0.000 2.800 306 W HA 0.146 4.745 4.660 -0.102 0.000 0.249 306 W C 1.835 178.377 176.519 0.040 0.000 1.294 306 W CA -0.146 57.262 57.345 0.106 0.000 1.402 306 W CB 0.538 30.097 29.460 0.165 0.000 1.126 306 W HN 0.553 nan 8.180 nan 0.000 0.652 307 E N -0.755 119.551 120.200 0.176 0.000 2.140 307 E HA -0.077 4.212 4.350 -0.102 0.000 0.191 307 E C 2.060 178.674 176.600 0.024 0.000 0.973 307 E CA 1.847 58.267 56.400 0.033 0.000 0.829 307 E CB -0.429 29.277 29.700 0.010 0.000 0.781 307 E HN 0.314 nan 8.360 nan 0.000 0.466 308 T N -2.552 112.012 114.554 0.016 0.000 3.001 308 T HA 0.075 4.364 4.350 -0.102 0.000 0.251 308 T C 0.391 175.057 174.700 -0.056 0.000 1.040 308 T CA 0.353 62.444 62.100 -0.015 0.000 0.985 308 T CB 0.371 69.235 68.868 -0.008 0.000 1.011 308 T HN -0.180 nan 8.240 nan 0.000 0.509 309 D N 0.070 120.408 120.400 -0.104 0.000 2.978 309 D HA -0.131 4.448 4.640 -0.102 0.000 0.205 309 D C -0.015 176.177 176.300 -0.179 0.000 1.093 309 D CA 0.698 54.592 54.000 -0.176 0.000 1.006 309 D CB -1.961 38.766 40.800 -0.122 0.000 1.116 309 D HN 0.471 nan 8.370 nan 0.000 0.419 310 V N 1.082 120.913 119.914 -0.139 0.000 2.557 310 V HA 0.077 4.136 4.120 -0.102 0.000 0.301 310 V C 0.924 176.913 176.094 -0.175 0.000 1.026 310 V CA 0.167 62.388 62.300 -0.132 0.000 1.137 310 V CB 1.302 33.065 31.823 -0.100 0.000 0.917 310 V HN -0.026 nan 8.190 nan 0.000 0.484 311 V N 7.266 127.081 119.914 -0.164 0.000 2.459 311 V HA 0.502 4.561 4.120 -0.102 0.000 0.295 311 V C -0.030 175.965 176.094 -0.166 0.000 1.029 311 V CA -0.506 61.690 62.300 -0.173 0.000 0.874 311 V CB 1.595 33.327 31.823 -0.152 0.000 0.985 311 V HN 0.619 nan 8.190 nan 0.000 0.438 312 L N 3.358 124.450 121.223 -0.219 0.000 2.330 312 L HA 0.669 4.948 4.340 -0.102 0.000 0.271 312 L C 0.030 176.838 176.870 -0.103 0.000 1.013 312 L CA -0.449 54.233 54.840 -0.264 0.000 0.816 312 L CB 2.374 44.009 42.059 -0.706 0.000 1.287 312 L HN 0.532 nan 8.230 nan 0.000 0.435 313 T N 0.168 114.764 114.554 0.070 0.000 2.770 313 T HA 0.194 4.483 4.350 -0.102 0.000 0.283 313 T C -0.728 174.225 174.700 0.421 0.000 0.988 313 T CA -0.447 61.779 62.100 0.209 0.000 0.957 313 T CB 1.190 70.146 68.868 0.147 0.000 0.930 313 T HN 0.427 nan 8.240 nan 0.000 0.443 314 D N 2.363 123.022 120.400 0.432 0.000 2.232 314 D HA 0.217 4.796 4.640 -0.102 0.000 0.242 314 D C 0.836 177.322 176.300 0.311 0.000 1.093 314 D CA -0.336 53.892 54.000 0.381 0.000 0.845 314 D CB 1.540 42.569 40.800 0.381 0.000 1.124 314 D HN 0.621 nan 8.370 nan 0.000 0.467 315 T N 0.999 115.642 114.554 0.148 0.000 2.975 315 T HA -0.010 4.279 4.350 -0.102 0.000 0.257 315 T C 1.728 176.291 174.700 -0.228 0.000 1.003 315 T CA -0.273 61.807 62.100 -0.034 0.000 0.932 315 T CB 0.122 68.991 68.868 0.000 0.000 1.087 315 T HN 0.244 nan 8.240 nan 0.000 0.512 316 L N 2.965 124.111 121.223 -0.128 0.000 2.201 316 L HA 0.006 4.285 4.340 -0.102 0.000 0.212 316 L C 2.552 179.233 176.870 -0.315 0.000 1.105 316 L CA 1.675 56.426 54.840 -0.149 0.000 0.775 316 L CB -0.839 41.205 42.059 -0.025 0.000 0.913 316 L HN 0.565 nan 8.230 nan 0.000 0.440 317 H N -1.008 117.701 119.070 -0.602 0.000 2.489 317 H HA -0.153 4.341 4.556 -0.102 0.000 0.295 317 H C 1.797 176.826 175.328 -0.498 0.000 1.082 317 H CA 1.515 56.916 56.048 -1.079 0.000 1.295 317 H CB -0.690 28.418 29.762 -1.091 0.000 1.380 317 H HN 0.441 nan 8.280 nan 0.000 0.548 318 L N 0.545 121.248 121.223 -0.866 0.000 2.465 318 L HA -0.044 4.235 4.340 -0.102 0.000 0.224 318 L C 1.968 178.667 176.870 -0.286 0.000 1.145 318 L CA 0.888 55.400 54.840 -0.546 0.000 0.834 318 L CB -0.107 41.624 42.059 -0.546 0.000 0.944 318 L HN 0.174 nan 8.230 nan 0.000 0.451 319 K N -0.179 120.081 120.400 -0.234 0.000 2.404 319 K HA 0.084 4.343 4.320 -0.102 0.000 0.194 319 K C 0.910 177.481 176.600 -0.050 0.000 1.023 319 K CA -0.060 56.159 56.287 -0.113 0.000 1.094 319 K CB 0.299 32.754 32.500 -0.077 0.000 0.841 319 K HN 0.247 nan 8.250 nan 0.000 0.523 320 S N -0.166 115.494 115.700 -0.066 0.000 2.576 320 S HA 0.066 4.475 4.470 -0.102 0.000 0.276 320 S C 0.817 175.430 174.600 0.021 0.000 1.339 320 S CA -0.178 58.042 58.200 0.035 0.000 1.039 320 S CB 1.685 64.930 63.200 0.075 0.000 0.902 320 S HN 0.091 nan 8.310 nan 0.000 0.516 321 T N 2.451 117.032 114.554 0.046 0.000 3.221 321 T HA 0.309 4.598 4.350 -0.102 0.000 0.250 321 T C 0.530 175.251 174.700 0.035 0.000 0.988 321 T CA -0.215 61.903 62.100 0.030 0.000 1.163 321 T CB -0.631 68.253 68.868 0.027 0.000 1.098 321 T HN 0.606 nan 8.240 nan 0.000 0.422 322 L N 2.321 123.569 121.223 0.042 0.000 2.479 322 L HA 0.334 4.613 4.340 -0.102 0.000 0.270 322 L C 0.300 177.196 176.870 0.043 0.000 1.236 322 L CA 0.024 54.886 54.840 0.038 0.000 0.823 322 L CB 0.114 42.194 42.059 0.035 0.000 1.098 322 L HN 0.338 nan 8.230 nan 0.000 0.500 323 E N -0.806 119.415 120.200 0.036 0.000 2.242 323 E HA 0.163 4.452 4.350 -0.102 0.000 0.275 323 E C 0.478 177.099 176.600 0.035 0.000 1.002 323 E CA -0.075 56.346 56.400 0.035 0.000 0.841 323 E CB 1.557 31.274 29.700 0.028 0.000 1.109 323 E HN 0.710 nan 8.360 nan 0.000 0.394 324 T N -0.923 113.654 114.554 0.038 0.000 3.035 324 T HA 0.177 4.466 4.350 -0.102 0.000 0.259 324 T C 1.462 176.176 174.700 0.024 0.000 1.078 324 T CA 0.472 62.593 62.100 0.034 0.000 1.132 324 T CB 0.105 69.000 68.868 0.045 0.000 0.900 324 T HN 0.763 nan 8.240 nan 0.000 0.480 325 G N 0.478 109.293 108.800 0.024 0.000 2.258 325 G HA2 -0.263 3.636 3.960 -0.102 0.000 0.233 325 G HA3 -0.263 3.636 3.960 -0.102 0.000 0.233 325 G C 0.372 175.287 174.900 0.025 0.000 1.006 325 G CA -0.149 44.964 45.100 0.022 0.000 0.620 325 G HN 0.768 nan 8.290 nan 0.000 0.511 326 C N 1.729 121.044 119.300 0.026 0.000 2.595 326 C HA 0.800 5.199 4.460 -0.102 0.000 0.384 326 C C 1.167 176.174 174.990 0.028 0.000 1.289 326 C CA 0.632 59.666 59.018 0.026 0.000 2.372 326 C CB 0.804 28.558 27.740 0.023 0.000 2.593 326 C HN 1.024 nan 8.230 nan 0.000 0.639 327 T N -1.385 113.187 114.554 0.031 0.000 2.742 327 T HA 0.394 4.683 4.350 -0.102 0.000 0.282 327 T C 0.377 175.077 174.700 -0.001 0.000 1.025 327 T CA -0.500 61.617 62.100 0.029 0.000 1.020 327 T CB 0.975 69.883 68.868 0.067 0.000 1.317 327 T HN 0.534 nan 8.240 nan 0.000 0.538 328 E N -0.309 119.863 120.200 -0.047 0.000 2.265 328 E HA -0.060 4.229 4.350 -0.102 0.000 0.196 328 E C 1.683 178.164 176.600 -0.198 0.000 0.996 328 E CA 1.186 57.500 56.400 -0.143 0.000 0.832 328 E CB -0.182 29.384 29.700 -0.223 0.000 0.756 328 E HN 0.564 nan 8.360 nan 0.000 0.491 329 H N -1.105 117.966 119.070 0.001 0.000 2.520 329 H HA 0.339 4.834 4.556 -0.102 0.000 0.279 329 H C 0.240 175.568 175.328 -0.000 0.000 0.990 329 H CA 0.413 56.462 56.048 0.000 0.000 1.288 329 H CB 0.880 30.643 29.762 0.001 0.000 1.446 329 H HN 0.110 nan 8.280 nan 0.000 0.538 330 I N 0.430 121.063 120.570 0.104 0.000 2.610 330 I HA 0.159 4.268 4.170 -0.102 0.000 0.289 330 I C -1.140 174.998 176.117 0.036 0.000 1.163 330 I CA -0.647 60.690 61.300 0.062 0.000 1.044 330 I CB 1.810 39.846 38.000 0.061 0.000 1.251 330 I HN -0.009 nan 8.210 nan 0.000 0.424 331 C N 7.912 127.225 119.300 0.022 0.000 2.307 331 C HA 0.519 4.918 4.460 -0.102 0.000 0.340 331 C C 0.846 175.847 174.990 0.019 0.000 1.275 331 C CA -0.472 58.555 59.018 0.015 0.000 1.811 331 C CB 0.196 27.937 27.740 0.002 0.000 2.372 331 C HN 0.849 nan 8.230 nan 0.000 0.531 332 M N 5.107 124.721 119.600 0.023 0.000 2.655 332 M HA 0.190 4.609 4.480 -0.102 0.000 0.311 332 M C 1.817 178.137 176.300 0.033 0.000 1.229 332 M CA 0.046 55.361 55.300 0.026 0.000 0.972 332 M CB 0.031 32.645 32.600 0.024 0.000 1.366 332 M HN 1.010 nan 8.290 nan 0.000 0.500 333 G N 1.293 110.114 108.800 0.035 0.000 2.485 333 G HA2 -0.229 3.670 3.960 -0.102 0.000 0.221 333 G HA3 -0.229 3.670 3.960 -0.102 0.000 0.221 333 G C 1.424 176.374 174.900 0.084 0.000 1.115 333 G CA 1.544 46.675 45.100 0.051 0.000 0.751 333 G HN 0.588 nan 8.290 nan 0.000 0.567 334 S N -0.408 115.338 115.700 0.077 0.000 2.557 334 S HA 0.373 4.782 4.470 -0.102 0.000 0.223 334 S C 0.549 175.207 174.600 0.097 0.000 0.969 334 S CA -0.637 57.626 58.200 0.104 0.000 0.927 334 S CB 0.156 63.405 63.200 0.082 0.000 0.806 334 S HN 0.013 nan 8.310 nan 0.000 0.489 335 I N 2.439 123.052 120.570 0.073 0.000 2.416 335 I HA 0.258 4.367 4.170 -0.102 0.000 0.288 335 I C 1.391 177.550 176.117 0.070 0.000 1.051 335 I CA -0.200 61.133 61.300 0.056 0.000 1.375 335 I CB 0.508 38.525 38.000 0.028 0.000 1.407 335 I HN 0.324 nan 8.210 nan 0.000 0.516 336 M N 6.124 125.769 119.600 0.076 0.000 2.175 336 M HA 0.007 4.426 4.480 -0.102 0.000 0.264 336 M C 0.213 176.502 176.300 -0.019 0.000 1.063 336 M CA 1.753 57.117 55.300 0.107 0.000 1.119 336 M CB 0.289 32.963 32.600 0.124 0.000 1.377 336 M HN 0.432 nan 8.290 nan 0.000 0.415 337 L N 1.953 123.130 121.223 -0.076 0.000 2.502 337 L HA 0.394 4.673 4.340 -0.102 0.000 0.247 337 L C -2.017 174.815 176.870 -0.064 0.000 1.180 337 L CA -1.693 53.062 54.840 -0.143 0.000 0.956 337 L CB 0.056 41.962 42.059 -0.255 0.000 1.282 337 L HN 0.137 nan 8.230 nan 0.000 0.470 351 K N 0.362 120.789 120.400 0.045 0.000 2.063 351 K HA -0.151 4.108 4.320 -0.102 0.000 0.208 351 K C 1.243 177.887 176.600 0.073 0.000 1.048 351 K CA 2.192 58.513 56.287 0.058 0.000 0.928 351 K CB -0.294 32.226 32.500 0.034 0.000 0.713 351 K HN 0.502 nan 8.250 nan 0.000 0.442 352 D N 0.830 121.263 120.400 0.055 0.000 2.117 352 D HA -0.163 4.416 4.640 -0.102 0.000 0.197 352 D C 1.942 178.288 176.300 0.076 0.000 0.987 352 D CA 1.292 55.327 54.000 0.060 0.000 0.829 352 D CB -0.143 40.681 40.800 0.039 0.000 0.961 352 D HN 0.238 nan 8.370 nan 0.000 0.460 353 Q N -0.527 119.311 119.800 0.063 0.000 2.172 353 Q HA -0.007 4.272 4.340 -0.102 0.000 0.200 353 Q C 1.913 177.957 176.000 0.074 0.000 0.964 353 Q CA 0.408 56.246 55.803 0.058 0.000 0.855 353 Q CB -0.001 28.762 28.738 0.042 0.000 0.918 353 Q HN 0.188 nan 8.270 nan 0.000 0.444 354 L N -0.514 120.768 121.223 0.098 0.000 2.072 354 L HA -0.044 4.235 4.340 -0.102 0.000 0.205 354 L C 1.857 178.810 176.870 0.138 0.000 1.079 354 L CA 1.443 56.357 54.840 0.123 0.000 0.752 354 L CB -0.483 41.666 42.059 0.149 0.000 0.906 354 L HN 0.153 nan 8.230 nan 0.000 0.436 355 F N 1.213 121.171 119.950 0.013 0.000 2.134 355 F HA -0.077 4.388 4.527 -0.102 0.000 0.299 355 F C -0.599 175.198 175.800 -0.004 0.000 1.097 355 F CA 1.259 59.245 58.000 -0.023 0.000 1.264 355 F CB -1.555 37.421 39.000 -0.040 0.000 1.001 355 F HN 0.167 nan 8.300 nan 0.000 0.479 356 P HA -0.163 nan 4.420 nan 0.000 0.217 356 P C 2.060 179.276 177.300 -0.140 0.000 1.150 356 P CA 1.624 64.643 63.100 -0.136 0.000 0.832 356 P CB -0.114 31.582 31.700 -0.008 0.000 0.787 357 L N -1.078 120.109 121.223 -0.060 0.000 2.056 357 L HA -0.146 4.133 4.340 -0.102 0.000 0.207 357 L C 2.518 179.395 176.870 0.012 0.000 1.078 357 L CA 1.589 56.428 54.840 -0.001 0.000 0.749 357 L CB -1.208 40.873 42.059 0.038 0.000 0.901 357 L HN -0.055 nan 8.230 nan 0.000 0.433 358 A N 0.138 122.920 122.820 -0.064 0.000 1.877 358 A HA -0.258 4.001 4.320 -0.102 0.000 0.216 358 A C 2.390 179.876 177.584 -0.162 0.000 1.186 358 A CA 1.995 53.986 52.037 -0.077 0.000 0.620 358 A CB -0.466 18.322 19.000 -0.353 0.000 0.822 358 A HN 0.325 nan 8.150 nan 0.000 0.443 359 K N -0.226 119.877 120.400 -0.494 0.000 2.032 359 K HA -0.230 4.029 4.320 -0.102 0.000 0.209 359 K C 2.113 178.648 176.600 -0.109 0.000 1.048 359 K CA 1.774 57.811 56.287 -0.416 0.000 0.927 359 K CB -0.224 31.884 32.500 -0.653 0.000 0.712 359 K HN 0.612 nan 8.250 nan 0.000 0.441 360 E N -0.374 119.792 120.200 -0.057 0.000 2.085 360 E HA -0.234 4.055 4.350 -0.102 0.000 0.194 360 E C 1.897 178.567 176.600 0.116 0.000 0.994 360 E CA 1.418 57.842 56.400 0.040 0.000 0.801 360 E CB -0.201 29.525 29.700 0.044 0.000 0.743 360 E HN 0.395 nan 8.360 nan 0.000 0.453 361 F N 1.111 121.074 119.950 0.021 0.000 2.113 361 F HA -0.092 4.374 4.527 -0.101 0.000 0.297 361 F C 1.964 177.822 175.800 0.097 0.000 1.103 361 F CA 1.192 59.237 58.000 0.074 0.000 1.248 361 F CB -0.254 38.802 39.000 0.094 0.000 0.999 361 F HN -0.026 nan 8.300 nan 0.000 0.475 362 L N -0.007 121.185 121.223 -0.053 0.000 2.141 362 L HA -0.192 4.087 4.340 -0.102 0.000 0.209 362 L C 2.091 178.977 176.870 0.027 0.000 1.094 362 L CA 1.210 56.025 54.840 -0.041 0.000 0.763 362 L CB -0.838 41.313 42.059 0.152 0.000 0.908 362 L HN 0.083 nan 8.230 nan 0.000 0.437 363 D N 0.001 120.444 120.400 0.073 0.000 2.117 363 D HA -0.233 4.346 4.640 -0.102 0.000 0.197 363 D C 2.261 178.604 176.300 0.072 0.000 0.987 363 D CA 1.517 55.611 54.000 0.157 0.000 0.829 363 D CB -0.145 40.824 40.800 0.282 0.000 0.961 363 D HN 0.529 nan 8.370 nan 0.000 0.460 364 Q N -0.639 119.133 119.800 -0.048 0.000 2.172 364 Q HA -0.196 4.082 4.340 -0.102 0.000 0.200 364 Q C 2.195 178.006 176.000 -0.316 0.000 0.964 364 Q CA 0.906 56.647 55.803 -0.103 0.000 0.855 364 Q CB -0.625 28.098 28.738 -0.025 0.000 0.918 364 Q HN 0.393 nan 8.270 nan 0.000 0.444 365 Y N 0.614 120.481 120.300 -0.721 0.000 2.133 365 Y HA -0.226 4.263 4.550 -0.101 0.000 0.287 365 Y C 1.556 176.995 175.900 -0.769 0.000 1.134 365 Y CA 1.616 59.030 58.100 -1.143 0.000 1.133 365 Y CB -0.455 37.214 38.460 -1.319 0.000 0.987 365 Y HN 0.075 nan 8.280 nan 0.000 0.502 366 Y N -0.705 119.237 120.300 -0.597 0.000 2.333 366 Y HA -0.200 4.289 4.550 -0.102 0.000 0.290 366 Y C 3.039 178.705 175.900 -0.389 0.000 1.144 366 Y CA 1.684 59.425 58.100 -0.600 0.000 1.228 366 Y CB -0.619 37.340 38.460 -0.835 0.000 0.985 366 Y HN 0.187 nan 8.280 nan 0.000 0.542 367 S N -0.606 115.031 115.700 -0.105 0.000 2.368 367 S HA -0.200 4.209 4.470 -0.102 0.000 0.224 367 S C 2.359 176.859 174.600 -0.167 0.000 1.029 367 S CA 1.424 59.594 58.200 -0.050 0.000 0.988 367 S CB -0.580 62.582 63.200 -0.064 0.000 0.838 367 S HN 0.627 nan 8.310 nan 0.000 0.462 368 S N 1.923 117.452 115.700 -0.285 0.000 2.399 368 S HA -0.075 4.334 4.470 -0.102 0.000 0.231 368 S C 1.576 176.029 174.600 -0.244 0.000 1.022 368 S CA 1.172 59.242 58.200 -0.215 0.000 0.983 368 S CB -0.899 62.198 63.200 -0.172 0.000 0.803 368 S HN 0.782 nan 8.310 nan 0.000 0.480 369 I N -2.195 118.127 120.570 -0.414 0.000 3.884 369 I HA 0.428 4.537 4.170 -0.102 0.000 0.330 369 I C -0.133 175.877 176.117 -0.179 0.000 1.451 369 I CA -0.697 60.412 61.300 -0.318 0.000 1.165 369 I CB -0.599 37.118 38.000 -0.472 0.000 1.097 369 I HN 0.001 nan 8.210 nan 0.000 0.404 370 K N 1.768 122.093 120.400 -0.125 0.000 3.077 370 K HA -0.180 4.079 4.320 -0.102 0.000 0.264 370 K C 0.225 176.826 176.600 0.000 0.000 1.008 370 K CA 0.616 56.876 56.287 -0.044 0.000 0.740 370 K CB -1.406 31.073 32.500 -0.034 0.000 1.273 370 K HN 0.609 nan 8.250 nan 0.000 0.477 371 R N 0.255 120.768 120.500 0.022 0.000 2.668 371 R HA 0.149 4.427 4.340 -0.102 0.000 0.435 371 R C -0.400 175.979 176.300 0.131 0.000 1.059 371 R CA -0.425 55.731 56.100 0.092 0.000 1.073 371 R CB 0.317 30.703 30.300 0.143 0.000 1.401 371 R HN 0.131 nan 8.270 nan 0.000 0.590 372 F N 0.720 120.659 119.950 -0.018 0.000 2.495 372 F HA 0.231 4.697 4.527 -0.102 0.000 0.365 372 F C 1.433 177.316 175.800 0.138 0.000 1.090 372 F CA 1.609 59.618 58.000 0.015 0.000 1.235 372 F CB 0.952 39.937 39.000 -0.025 0.000 1.119 372 F HN 0.441 nan 8.300 nan 0.000 0.562 373 G N 3.059 111.810 108.800 -0.083 0.000 2.184 373 G HA2 -0.304 3.595 3.960 -0.102 0.000 0.264 373 G HA3 -0.304 3.595 3.960 -0.102 0.000 0.264 373 G C 0.290 175.150 174.900 -0.067 0.000 0.975 373 G CA 0.376 45.405 45.100 -0.118 0.000 0.642 373 G HN 1.138 nan 8.290 nan 0.000 0.536 374 S N -0.607 115.084 115.700 -0.015 0.000 2.600 374 S HA 0.499 4.908 4.470 -0.102 0.000 0.265 374 S C 1.417 175.968 174.600 -0.082 0.000 1.325 374 S CA 0.621 58.808 58.200 -0.021 0.000 1.002 374 S CB 1.711 64.926 63.200 0.026 0.000 0.921 374 S HN 0.544 nan 8.310 nan 0.000 0.554 375 K N 0.998 121.363 120.400 -0.059 0.000 2.044 375 K HA -0.159 4.100 4.320 -0.102 0.000 0.210 375 K C 2.254 178.799 176.600 -0.092 0.000 1.049 375 K CA 1.590 57.833 56.287 -0.074 0.000 0.927 375 K CB -0.998 31.478 32.500 -0.040 0.000 0.713 375 K HN 0.772 nan 8.250 nan 0.000 0.443 376 A N 0.405 123.193 122.820 -0.053 0.000 1.940 376 A HA -0.242 4.017 4.320 -0.102 0.000 0.219 376 A C 2.096 179.521 177.584 -0.264 0.000 1.176 376 A CA 1.871 53.886 52.037 -0.037 0.000 0.631 376 A CB -0.990 18.077 19.000 0.111 0.000 0.814 376 A HN 0.660 nan 8.150 nan 0.000 0.446 377 H N -1.338 117.340 119.070 -0.654 0.000 2.267 377 H HA -0.147 4.348 4.556 -0.102 0.000 0.297 377 H C 2.064 177.017 175.328 -0.625 0.000 1.080 377 H CA 1.650 56.999 56.048 -1.165 0.000 1.278 377 H CB -0.069 29.173 29.762 -0.866 0.000 1.365 377 H HN 0.325 nan 8.280 nan 0.000 0.489 378 M N 0.942 120.266 119.600 -0.459 0.000 2.086 378 M HA -0.156 4.263 4.480 -0.102 0.000 0.261 378 M C 1.786 177.947 176.300 -0.231 0.000 1.067 378 M CA 1.189 56.257 55.300 -0.387 0.000 1.116 378 M CB -0.926 31.503 32.600 -0.284 0.000 1.348 378 M HN 0.327 nan 8.290 nan 0.000 0.407 379 D N -0.290 120.008 120.400 -0.171 0.000 2.123 379 D HA -0.175 4.404 4.640 -0.102 0.000 0.196 379 D C 2.137 178.397 176.300 -0.067 0.000 0.992 379 D CA 1.198 55.141 54.000 -0.096 0.000 0.833 379 D CB -0.274 40.491 40.800 -0.058 0.000 0.954 379 D HN 0.172 nan 8.370 nan 0.000 0.455 380 R N 0.322 120.772 120.500 -0.082 0.000 2.073 380 R HA -0.025 4.254 4.340 -0.102 0.000 0.229 380 R C 2.034 178.339 176.300 0.009 0.000 1.120 380 R CA 0.661 56.764 56.100 0.006 0.000 0.967 380 R CB -0.860 29.497 30.300 0.096 0.000 0.862 380 R HN 0.091 nan 8.270 nan 0.000 0.436 381 L N 0.959 122.153 121.223 -0.048 0.000 2.046 381 L HA -0.086 4.193 4.340 -0.102 0.000 0.208 381 L C 2.201 179.105 176.870 0.057 0.000 1.077 381 L CA 2.193 57.046 54.840 0.022 0.000 0.747 381 L CB -0.846 41.166 42.059 -0.078 0.000 0.896 381 L HN 0.328 nan 8.230 nan 0.000 0.432 382 E N -0.068 120.113 120.200 -0.032 0.000 2.058 382 E HA -0.302 3.987 4.350 -0.102 0.000 0.194 382 E C 2.149 178.723 176.600 -0.043 0.000 0.997 382 E CA 1.992 58.357 56.400 -0.057 0.000 0.801 382 E CB -0.321 29.336 29.700 -0.072 0.000 0.746 382 E HN 0.553 nan 8.360 nan 0.000 0.450 383 E N -0.524 119.667 120.200 -0.015 0.000 2.058 383 E HA -0.177 4.112 4.350 -0.102 0.000 0.194 383 E C 2.043 178.650 176.600 0.012 0.000 0.997 383 E CA 1.670 58.073 56.400 0.004 0.000 0.801 383 E CB -0.014 29.703 29.700 0.029 0.000 0.746 383 E HN 0.250 nan 8.360 nan 0.000 0.450 384 V N 2.037 121.963 119.914 0.020 0.000 2.358 384 V HA -0.248 3.811 4.120 -0.102 0.000 0.246 384 V C 2.475 178.562 176.094 -0.012 0.000 1.047 384 V CA 1.828 64.115 62.300 -0.023 0.000 1.035 384 V CB -0.821 30.910 31.823 -0.153 0.000 0.658 384 V HN 0.440 nan 8.190 nan 0.000 0.452 385 N N 0.660 119.347 118.700 -0.022 0.000 2.061 385 N HA -0.244 4.435 4.740 -0.102 0.000 0.193 385 N C 1.900 177.284 175.510 -0.211 0.000 1.030 385 N CA 1.817 54.660 53.050 -0.345 0.000 0.856 385 N CB -0.065 38.026 38.487 -0.661 0.000 1.023 385 N HN 0.494 nan 8.380 nan 0.000 0.424 386 K N 0.602 120.926 120.400 -0.127 0.000 2.097 386 K HA -0.136 4.123 4.320 -0.102 0.000 0.205 386 K C 1.974 178.554 176.600 -0.035 0.000 1.050 386 K CA 0.910 57.147 56.287 -0.082 0.000 0.938 386 K CB -0.137 32.328 32.500 -0.057 0.000 0.718 386 K HN 0.364 nan 8.250 nan 0.000 0.442 387 E N 1.115 121.315 120.200 0.001 0.000 2.072 387 E HA -0.157 4.132 4.350 -0.102 0.000 0.191 387 E C 1.993 178.631 176.600 0.062 0.000 0.985 387 E CA 0.843 57.273 56.400 0.050 0.000 0.801 387 E CB 0.035 29.799 29.700 0.106 0.000 0.750 387 E HN 0.214 nan 8.360 nan 0.000 0.452 388 I N 1.117 121.725 120.570 0.062 0.000 2.179 388 I HA -0.236 3.873 4.170 -0.102 0.000 0.242 388 I C 2.477 178.608 176.117 0.022 0.000 1.088 388 I CA 0.958 62.304 61.300 0.076 0.000 1.357 388 I CB -0.268 37.792 38.000 0.101 0.000 1.051 388 I HN 0.102 nan 8.210 nan 0.000 0.409 389 E N 0.218 120.400 120.200 -0.029 0.000 2.160 389 E HA -0.217 4.072 4.350 -0.102 0.000 0.195 389 E C 2.265 178.854 176.600 -0.019 0.000 0.991 389 E CA 1.455 57.830 56.400 -0.042 0.000 0.810 389 E CB -0.096 29.555 29.700 -0.082 0.000 0.742 389 E HN 0.359 nan 8.360 nan 0.000 0.466 390 S N -0.522 115.172 115.700 -0.009 0.000 2.412 390 S HA -0.056 4.353 4.470 -0.102 0.000 0.223 390 S C 1.934 176.539 174.600 0.009 0.000 1.048 390 S CA 1.495 59.694 58.200 -0.001 0.000 0.954 390 S CB 0.068 63.267 63.200 -0.000 0.000 0.840 390 S HN 0.376 nan 8.310 nan 0.000 0.503 391 T N -1.176 113.392 114.554 0.023 0.000 3.054 391 T HA 0.245 4.534 4.350 -0.102 0.000 0.255 391 T C 0.930 175.648 174.700 0.029 0.000 1.035 391 T CA 1.087 63.202 62.100 0.025 0.000 0.941 391 T CB -0.064 68.824 68.868 0.034 0.000 1.026 391 T HN 1.041 nan 8.240 nan 0.000 0.533 392 S N -1.120 114.601 115.700 0.037 0.000 3.127 392 S HA -0.200 4.209 4.470 -0.102 0.000 0.281 392 S C 0.252 174.891 174.600 0.065 0.000 1.293 392 S CA 1.393 59.618 58.200 0.042 0.000 1.156 392 S CB -2.729 60.485 63.200 0.024 0.000 1.389 392 S HN 1.118 nan 8.310 nan 0.000 0.672 393 T N -0.294 114.314 114.554 0.090 0.000 2.665 393 T HA 0.668 4.957 4.350 -0.102 0.000 0.303 393 T C -1.680 173.156 174.700 0.227 0.000 1.334 393 T CA -0.101 62.071 62.100 0.120 0.000 1.011 393 T CB 1.342 70.218 68.868 0.012 0.000 1.573 393 T HN 1.424 nan 8.240 nan 0.000 0.492 394 Y N -0.480 119.829 120.300 0.015 0.000 2.670 394 Y HA 0.818 5.308 4.550 -0.100 0.000 0.334 394 Y C -1.462 174.453 175.900 0.025 0.000 1.185 394 Y CA -1.214 56.905 58.100 0.032 0.000 1.053 394 Y CB 1.110 39.609 38.460 0.064 0.000 1.298 394 Y HN 0.370 nan 8.280 nan 0.000 0.459 395 Q N 2.367 122.191 119.800 0.040 0.000 2.312 395 Q HA 0.469 4.748 4.340 -0.102 0.000 0.263 395 Q C -1.002 175.030 176.000 0.052 0.000 0.995 395 Q CA -0.811 54.967 55.803 -0.042 0.000 0.853 395 Q CB 2.858 31.612 28.738 0.026 0.000 1.300 395 Q HN 0.807 nan 8.270 nan 0.000 0.448 396 L N 2.296 123.512 121.223 -0.011 0.000 2.397 396 L HA 0.199 4.478 4.340 -0.102 0.000 0.271 396 L C 0.823 177.727 176.870 0.057 0.000 1.148 396 L CA -0.407 54.477 54.840 0.073 0.000 0.825 396 L CB 0.318 42.399 42.059 0.036 0.000 1.117 396 L HN 0.201 nan 8.230 nan 0.000 0.456 397 K N 1.753 122.186 120.400 0.056 0.000 2.276 397 K HA 0.009 4.267 4.320 -0.102 0.000 0.259 397 K C 0.465 177.055 176.600 -0.016 0.000 1.001 397 K CA -0.278 56.018 56.287 0.015 0.000 0.927 397 K CB 0.611 33.107 32.500 -0.006 0.000 0.969 397 K HN 0.469 nan 8.250 nan 0.000 0.490 398 D N 0.818 121.210 120.400 -0.012 0.000 2.123 398 D HA -0.154 4.424 4.640 -0.102 0.000 0.196 398 D C 1.734 178.023 176.300 -0.017 0.000 0.992 398 D CA 2.062 56.050 54.000 -0.020 0.000 0.833 398 D CB -0.312 40.482 40.800 -0.009 0.000 0.954 398 D HN 0.731 nan 8.370 nan 0.000 0.455 399 T N -0.688 113.855 114.554 -0.019 0.000 2.720 399 T HA -0.186 4.103 4.350 -0.102 0.000 0.268 399 T C 1.817 176.483 174.700 -0.057 0.000 1.037 399 T CA 1.333 63.433 62.100 0.000 0.000 1.144 399 T CB -0.466 68.414 68.868 0.021 0.000 0.864 399 T HN 0.229 nan 8.240 nan 0.000 0.444 400 E N 0.822 120.889 120.200 -0.221 0.000 2.106 400 E HA 0.020 4.309 4.350 -0.102 0.000 0.192 400 E C 2.106 178.790 176.600 0.139 0.000 0.984 400 E CA 0.859 57.157 56.400 -0.170 0.000 0.806 400 E CB -0.293 29.348 29.700 -0.098 0.000 0.750 400 E HN 0.322 nan 8.360 nan 0.000 0.458 401 L N 0.958 122.195 121.223 0.024 0.000 2.017 401 L HA -0.154 4.125 4.340 -0.102 0.000 0.208 401 L C 2.048 178.913 176.870 -0.010 0.000 1.073 401 L CA 1.524 56.334 54.840 -0.051 0.000 0.745 401 L CB -0.170 41.810 42.059 -0.131 0.000 0.894 401 L HN 0.102 nan 8.230 nan 0.000 0.432 402 I N -1.690 118.902 120.570 0.036 0.000 2.179 402 I HA -0.348 3.761 4.170 -0.102 0.000 0.242 402 I C 2.383 178.616 176.117 0.194 0.000 1.088 402 I CA 1.785 63.126 61.300 0.069 0.000 1.357 402 I CB -0.520 37.515 38.000 0.060 0.000 1.051 402 I HN 0.353 nan 8.210 nan 0.000 0.409 403 Y N 1.611 122.012 120.300 0.168 0.000 2.165 403 Y HA -0.220 4.269 4.550 -0.102 0.000 0.286 403 Y C 2.379 178.489 175.900 0.350 0.000 1.155 403 Y CA 1.746 60.027 58.100 0.302 0.000 1.164 403 Y CB -0.691 37.962 38.460 0.322 0.000 0.978 403 Y HN 0.091 nan 8.280 nan 0.000 0.513 404 G N -0.212 108.814 108.800 0.375 0.000 2.402 404 G HA2 -0.242 3.657 3.960 -0.102 0.000 0.216 404 G HA3 -0.242 3.657 3.960 -0.102 0.000 0.216 404 G C 1.792 176.688 174.900 -0.006 0.000 1.162 404 G CA 0.905 46.122 45.100 0.195 0.000 0.777 404 G HN 0.607 nan 8.290 nan 0.000 0.539 405 A N 0.840 123.646 122.820 -0.023 0.000 1.902 405 A HA 0.011 4.270 4.320 -0.102 0.000 0.217 405 A C 2.302 179.934 177.584 0.081 0.000 1.181 405 A CA 1.946 53.956 52.037 -0.045 0.000 0.623 405 A CB -0.347 18.629 19.000 -0.040 0.000 0.818 405 A HN 0.371 nan 8.150 nan 0.000 0.443 406 K N -1.348 119.147 120.400 0.158 0.000 2.097 406 K HA -0.162 4.097 4.320 -0.102 0.000 0.206 406 K C 1.914 178.593 176.600 0.131 0.000 1.049 406 K CA 1.718 58.173 56.287 0.281 0.000 0.933 406 K CB -0.294 32.407 32.500 0.334 0.000 0.717 406 K HN 0.636 nan 8.250 nan 0.000 0.442 407 H N -0.119 118.876 119.070 -0.125 0.000 2.462 407 H HA 0.058 4.553 4.556 -0.102 0.000 0.292 407 H C 1.860 177.056 175.328 -0.219 0.000 1.049 407 H CA 1.062 56.926 56.048 -0.306 0.000 1.334 407 H CB -0.055 29.437 29.762 -0.450 0.000 1.404 407 H HN 0.246 nan 8.280 nan 0.000 0.544 408 A N 0.428 123.169 122.820 -0.131 0.000 1.902 408 A HA -0.209 4.050 4.320 -0.102 0.000 0.217 408 A C 2.042 179.620 177.584 -0.011 0.000 1.181 408 A CA 1.484 53.322 52.037 -0.333 0.000 0.623 408 A CB -0.958 17.445 19.000 -0.996 0.000 0.818 408 A HN 0.592 nan 8.150 nan 0.000 0.443 409 W N 0.862 122.157 121.300 -0.007 0.000 2.355 409 W HA -0.112 4.489 4.660 -0.098 0.000 0.309 409 W C 2.361 178.840 176.519 -0.067 0.000 1.206 409 W CA 1.470 58.859 57.345 0.074 0.000 1.284 409 W CB -0.721 28.780 29.460 0.069 0.000 1.145 409 W HN 0.365 nan 8.180 nan 0.000 0.502 410 R N 0.231 120.617 120.500 -0.190 0.000 2.117 410 R HA -0.204 4.075 4.340 -0.102 0.000 0.243 410 R C 1.557 177.665 176.300 -0.320 0.000 1.143 410 R CA 1.885 57.623 56.100 -0.604 0.000 0.968 410 R CB -0.511 28.993 30.300 -1.327 0.000 0.863 410 R HN 0.097 nan 8.270 nan 0.000 0.444 411 N N 0.061 118.649 118.700 -0.186 0.000 2.412 411 N HA 0.025 4.704 4.740 -0.102 0.000 0.184 411 N C -0.418 175.065 175.510 -0.045 0.000 1.101 411 N CA 0.597 53.577 53.050 -0.117 0.000 0.881 411 N CB 0.515 38.947 38.487 -0.093 0.000 0.969 411 N HN 0.153 nan 8.380 nan 0.000 0.459 412 A N 1.080 123.930 122.820 0.050 0.000 2.545 412 A HA 0.159 4.418 4.320 -0.102 0.000 0.297 412 A C 1.413 179.010 177.584 0.022 0.000 1.340 412 A CA -0.174 51.913 52.037 0.083 0.000 1.016 412 A CB -0.259 18.865 19.000 0.207 0.000 1.122 412 A HN 0.274 nan 8.150 nan 0.000 0.537 413 S N 2.615 118.281 115.700 -0.056 0.000 2.469 413 S HA -0.155 4.254 4.470 -0.102 0.000 0.238 413 S C 1.469 176.020 174.600 -0.082 0.000 0.998 413 S CA 1.114 59.269 58.200 -0.075 0.000 0.957 413 S CB -0.204 62.913 63.200 -0.139 0.000 0.764 413 S HN 0.752 nan 8.310 nan 0.000 0.514 414 R N -0.342 120.077 120.500 -0.136 0.000 2.317 414 R HA 0.263 4.542 4.340 -0.102 0.000 0.208 414 R C 0.267 176.580 176.300 0.021 0.000 0.914 414 R CA 0.088 56.109 56.100 -0.131 0.000 1.060 414 R CB -0.078 29.918 30.300 -0.508 0.000 1.015 414 R HN 0.453 nan 8.270 nan 0.000 0.498 415 C N 0.450 119.761 119.300 0.019 0.000 2.265 415 C HA 0.220 4.618 4.460 -0.102 0.000 0.332 415 C C 1.958 176.917 174.990 -0.050 0.000 1.248 415 C CA -0.728 58.328 59.018 0.064 0.000 1.727 415 C CB 0.429 28.289 27.740 0.200 0.000 2.348 415 C HN 0.282 nan 8.230 nan 0.000 0.519 416 V N 6.001 125.831 119.914 -0.140 0.000 3.141 416 V HA 0.127 4.186 4.120 -0.102 0.000 0.265 416 V C 1.887 178.021 176.094 0.066 0.000 1.126 416 V CA 2.380 64.508 62.300 -0.287 0.000 1.141 416 V CB -0.253 31.433 31.823 -0.229 0.000 0.743 416 V HN 1.083 nan 8.190 nan 0.000 0.492 417 G N -0.810 108.065 108.800 0.125 0.000 3.233 417 G HA2 0.020 3.919 3.960 -0.102 0.000 0.227 417 G HA3 0.020 3.919 3.960 -0.102 0.000 0.227 417 G C 1.278 176.233 174.900 0.091 0.000 1.175 417 G CA -0.320 44.869 45.100 0.148 0.000 0.781 417 G HN 0.451 nan 8.290 nan 0.000 0.542 418 R N -0.179 120.317 120.500 -0.006 0.000 2.339 418 R HA 0.164 4.443 4.340 -0.102 0.000 0.199 418 R C 2.002 177.801 176.300 -0.834 0.000 1.018 418 R CA -0.009 55.800 56.100 -0.485 0.000 1.036 418 R CB -0.170 29.927 30.300 -0.338 0.000 0.899 418 R HN 0.433 nan 8.270 nan 0.000 0.473 419 I N 1.034 121.261 120.570 -0.571 0.000 2.423 419 I HA -0.287 3.821 4.170 -0.102 0.000 0.254 419 I C 1.392 177.330 176.117 -0.299 0.000 1.151 419 I CA 1.398 62.477 61.300 -0.368 0.000 1.421 419 I CB 0.170 38.149 38.000 -0.035 0.000 1.079 419 I HN 0.203 nan 8.210 nan 0.000 0.431 420 Q N 0.477 120.055 119.800 -0.370 0.000 2.403 420 Q HA -0.113 4.166 4.340 -0.102 0.000 0.203 420 Q C 1.629 177.141 176.000 -0.812 0.000 0.932 420 Q CA 0.521 56.099 55.803 -0.374 0.000 0.945 420 Q CB -0.222 28.478 28.738 -0.063 0.000 1.045 420 Q HN 0.802 nan 8.270 nan 0.000 0.511 421 W N 1.061 121.654 121.300 -1.179 0.000 2.331 421 W HA -0.186 4.412 4.660 -0.103 0.000 0.291 421 W C 1.298 177.487 176.519 -0.550 0.000 1.214 421 W CA 1.490 57.985 57.345 -1.417 0.000 1.228 421 W CB -1.142 27.647 29.460 -1.119 0.000 1.135 421 W HN 0.159 nan 8.180 nan 0.000 0.537 422 S N 0.666 115.503 115.700 -1.438 0.000 2.527 422 S HA 0.039 4.448 4.470 -0.102 0.000 0.222 422 S C 0.751 175.065 174.600 -0.477 0.000 0.985 422 S CA 0.220 57.695 58.200 -1.208 0.000 0.921 422 S CB -0.416 61.906 63.200 -1.464 0.000 0.772 422 S HN 0.251 nan 8.310 nan 0.000 0.529 423 K N 1.414 121.629 120.400 -0.307 0.000 2.385 423 K HA 0.460 4.719 4.320 -0.102 0.000 0.229 423 K C -1.366 175.302 176.600 0.113 0.000 1.089 423 K CA -0.358 55.884 56.287 -0.074 0.000 1.060 423 K CB 0.772 33.255 32.500 -0.027 0.000 1.698 423 K HN 0.222 nan 8.250 nan 0.000 0.469 424 L N 1.558 122.845 121.223 0.106 0.000 2.381 424 L HA 0.324 4.603 4.340 -0.102 0.000 0.274 424 L C -1.059 175.802 176.870 -0.015 0.000 0.988 424 L CA -0.576 54.361 54.840 0.162 0.000 0.824 424 L CB 1.847 44.080 42.059 0.290 0.000 1.263 424 L HN 0.251 nan 8.230 nan 0.000 0.410 425 Q N 3.184 122.920 119.800 -0.107 0.000 2.294 425 Q HA 0.521 4.800 4.340 -0.102 0.000 0.257 425 Q C -1.541 174.118 176.000 -0.569 0.000 0.955 425 Q CA -0.117 55.462 55.803 -0.373 0.000 0.936 425 Q CB 1.265 29.701 28.738 -0.503 0.000 1.188 425 Q HN 0.549 nan 8.270 nan 0.000 0.420 426 V N 6.136 125.734 119.914 -0.527 0.000 2.347 426 V HA 0.404 4.463 4.120 -0.102 0.000 0.280 426 V C -0.767 175.014 176.094 -0.522 0.000 1.021 426 V CA -0.557 61.494 62.300 -0.415 0.000 0.847 426 V CB 0.408 32.107 31.823 -0.207 0.000 0.990 426 V HN 0.633 nan 8.190 nan 0.000 0.444 427 F N 2.730 122.565 119.950 -0.191 0.000 2.385 427 F HA 0.380 4.851 4.527 -0.095 0.000 0.360 427 F C 0.475 176.121 175.800 -0.257 0.000 1.122 427 F CA -1.156 56.727 58.000 -0.195 0.000 1.090 427 F CB 1.033 39.931 39.000 -0.169 0.000 1.150 427 F HN 0.427 nan 8.300 nan 0.000 0.472 428 D N 3.200 123.577 120.400 -0.039 0.000 2.393 428 D HA 0.367 4.946 4.640 -0.102 0.000 0.232 428 D C 0.163 176.302 176.300 -0.269 0.000 1.192 428 D CA 0.015 53.916 54.000 -0.165 0.000 0.882 428 D CB 1.101 41.843 40.800 -0.096 0.000 1.038 428 D HN 0.600 nan 8.370 nan 0.000 0.499 429 A N 4.582 127.061 122.820 -0.567 0.000 2.610 429 A HA 0.163 4.422 4.320 -0.102 0.000 0.286 429 A C 1.617 178.917 177.584 -0.473 0.000 1.306 429 A CA -0.389 51.080 52.037 -0.947 0.000 0.942 429 A CB -0.050 17.861 19.000 -1.815 0.000 1.112 429 A HN 0.553 nan 8.150 nan 0.000 0.527 430 R N 0.470 120.814 120.500 -0.260 0.000 2.280 430 R HA -0.085 4.194 4.340 -0.102 0.000 0.207 430 R C 0.738 176.995 176.300 -0.072 0.000 1.043 430 R CA 1.219 57.235 56.100 -0.140 0.000 1.006 430 R CB 0.025 30.287 30.300 -0.064 0.000 0.885 430 R HN 0.670 nan 8.270 nan 0.000 0.467 431 D N -0.695 119.691 120.400 -0.022 0.000 2.340 431 D HA -0.060 4.519 4.640 -0.102 0.000 0.220 431 D C 0.246 176.625 176.300 0.131 0.000 1.039 431 D CA -0.242 53.796 54.000 0.064 0.000 0.866 431 D CB -0.464 40.394 40.800 0.097 0.000 0.913 431 D HN -0.010 nan 8.370 nan 0.000 0.523 432 C N 1.375 120.750 119.300 0.124 0.000 2.637 432 C HA 0.436 4.835 4.460 -0.102 0.000 0.418 432 C C 1.842 177.000 174.990 0.281 0.000 1.319 432 C CA 0.739 59.915 59.018 0.263 0.000 1.949 432 C CB -0.122 27.820 27.740 0.336 0.000 2.639 432 C HN 0.570 nan 8.230 nan 0.000 0.594 433 T N 0.456 115.213 114.554 0.338 0.000 2.969 433 T HA 0.251 4.540 4.350 -0.102 0.000 0.258 433 T C 0.381 175.270 174.700 0.315 0.000 0.962 433 T CA 0.599 62.917 62.100 0.363 0.000 0.903 433 T CB -0.103 68.902 68.868 0.228 0.000 1.177 433 T HN 0.843 nan 8.240 nan 0.000 0.511 434 T N -1.580 113.138 114.554 0.274 0.000 2.887 434 T HA 0.820 5.108 4.350 -0.102 0.000 0.292 434 T C 1.385 176.182 174.700 0.162 0.000 1.087 434 T CA -0.254 61.955 62.100 0.182 0.000 1.009 434 T CB 1.548 70.527 68.868 0.185 0.000 1.203 434 T HN 0.074 nan 8.240 nan 0.000 0.518 435 A N -0.107 122.782 122.820 0.116 0.000 1.930 435 A HA 0.001 4.260 4.320 -0.102 0.000 0.217 435 A C 1.996 179.535 177.584 -0.074 0.000 1.175 435 A CA 1.612 53.687 52.037 0.063 0.000 0.627 435 A CB -1.435 17.665 19.000 0.166 0.000 0.815 435 A HN 1.014 nan 8.150 nan 0.000 0.443 436 H N -0.641 118.479 119.070 0.083 0.000 2.387 436 H HA -0.040 4.977 4.556 0.769 0.000 0.299 436 H C 2.363 177.686 175.328 -0.008 0.000 1.090 436 H CA 1.647 57.686 56.048 -0.016 0.000 1.332 436 H CB -0.207 29.654 29.762 0.165 0.000 1.386 436 H HN 0.488 nan 8.280 nan 0.000 0.516 437 G N 0.020 108.938 108.800 0.197 0.000 2.440 437 G HA2 -0.285 3.614 3.960 -0.102 0.000 0.218 437 G HA3 -0.285 3.614 3.960 -0.102 0.000 0.218 437 G C 1.618 176.686 174.900 0.281 0.000 1.154 437 G CA 1.065 46.295 45.100 0.217 0.000 0.767 437 G HN 0.299 nan 8.290 nan 0.000 0.552 438 M N -0.528 119.178 119.600 0.177 0.000 2.108 438 M HA 0.013 4.432 4.480 -0.102 0.000 0.261 438 M C 2.317 178.677 176.300 0.099 0.000 1.066 438 M CA 1.374 56.725 55.300 0.085 0.000 1.107 438 M CB -0.450 31.960 32.600 -0.316 0.000 1.356 438 M HN 0.309 nan 8.290 nan 0.000 0.406 439 F N 1.255 121.001 119.950 -0.339 0.000 2.095 439 F HA -0.318 4.250 4.527 0.069 0.000 0.298 439 F C 2.172 177.882 175.800 -0.149 0.000 1.104 439 F CA 1.959 59.711 58.000 -0.413 0.000 1.232 439 F CB -0.233 38.177 39.000 -0.984 0.000 0.987 439 F HN 0.179 nan 8.300 nan 0.000 0.475 440 N N -0.349 118.199 118.700 -0.253 0.000 2.069 440 N HA -0.272 4.407 4.740 -0.102 0.000 0.191 440 N C 1.780 177.137 175.510 -0.255 0.000 1.031 440 N CA 2.089 54.942 53.050 -0.328 0.000 0.852 440 N CB -0.773 37.591 38.487 -0.205 0.000 1.018 440 N HN 0.483 nan 8.380 nan 0.000 0.423 441 Y N 0.222 120.480 120.300 -0.070 0.000 2.165 441 Y HA -0.105 4.380 4.550 -0.108 0.000 0.286 441 Y C 2.156 178.021 175.900 -0.057 0.000 1.155 441 Y CA 1.179 59.253 58.100 -0.043 0.000 1.164 441 Y CB -0.078 38.455 38.460 0.121 0.000 0.978 441 Y HN 0.139 nan 8.280 nan 0.000 0.513 442 I N -1.715 118.940 120.570 0.140 0.000 2.286 442 I HA -0.309 3.800 4.170 -0.102 0.000 0.245 442 I C 2.260 178.341 176.117 -0.059 0.000 1.104 442 I CA 0.638 61.976 61.300 0.063 0.000 1.397 442 I CB -0.412 37.632 38.000 0.074 0.000 1.072 442 I HN 0.294 nan 8.210 nan 0.000 0.417 443 C N 0.890 120.044 119.300 -0.244 0.000 2.413 443 C HA -0.160 4.239 4.460 -0.102 0.000 0.276 443 C C 2.609 177.518 174.990 -0.136 0.000 1.248 443 C CA 0.940 59.803 59.018 -0.258 0.000 1.742 443 C CB -1.433 26.020 27.740 -0.478 0.000 2.017 443 C HN 0.553 nan 8.230 nan 0.000 0.481 444 N N -0.176 118.426 118.700 -0.163 0.000 2.166 444 N HA -0.133 4.546 4.740 -0.102 0.000 0.186 444 N C 1.427 176.866 175.510 -0.118 0.000 1.019 444 N CA 1.423 54.371 53.050 -0.170 0.000 0.856 444 N CB -0.830 37.484 38.487 -0.289 0.000 0.993 444 N HN 0.764 nan 8.380 nan 0.000 0.426 445 H N 0.375 119.330 119.070 -0.191 0.000 2.290 445 H HA -0.032 4.463 4.556 -0.101 0.000 0.298 445 H C 1.861 177.244 175.328 0.091 0.000 1.087 445 H CA 1.751 57.777 56.048 -0.036 0.000 1.291 445 H CB 0.040 29.822 29.762 0.034 0.000 1.369 445 H HN -0.100 nan 8.280 nan 0.000 0.492 446 V N 0.984 121.066 119.914 0.279 0.000 2.287 446 V HA -0.284 3.775 4.120 -0.102 0.000 0.248 446 V C 2.502 178.684 176.094 0.148 0.000 1.053 446 V CA 2.329 64.746 62.300 0.194 0.000 1.027 446 V CB -0.562 31.299 31.823 0.063 0.000 0.646 446 V HN 0.435 nan 8.190 nan 0.000 0.447 447 K N -1.082 119.374 120.400 0.093 0.000 2.057 447 K HA -0.229 4.029 4.320 -0.102 0.000 0.206 447 K C 2.257 178.915 176.600 0.097 0.000 1.050 447 K CA 1.865 58.192 56.287 0.067 0.000 0.935 447 K CB -0.325 32.190 32.500 0.025 0.000 0.715 447 K HN 0.539 nan 8.250 nan 0.000 0.439 448 Y N 0.717 121.034 120.300 0.028 0.000 2.145 448 Y HA -0.192 4.296 4.550 -0.104 0.000 0.286 448 Y C 1.997 177.955 175.900 0.097 0.000 1.145 448 Y CA 1.792 59.935 58.100 0.071 0.000 1.148 448 Y CB -0.429 38.112 38.460 0.135 0.000 0.981 448 Y HN 0.143 nan 8.280 nan 0.000 0.507 449 A N -0.768 122.198 122.820 0.244 0.000 1.933 449 A HA -0.161 4.098 4.320 -0.102 0.000 0.218 449 A C 2.198 179.834 177.584 0.086 0.000 1.175 449 A CA 2.228 54.370 52.037 0.175 0.000 0.628 449 A CB -1.270 17.891 19.000 0.268 0.000 0.814 449 A HN 0.525 nan 8.150 nan 0.000 0.444 450 T N -0.390 114.216 114.554 0.087 0.000 2.770 450 T HA -0.083 4.205 4.350 -0.102 0.000 0.263 450 T C 1.083 175.790 174.700 0.011 0.000 1.039 450 T CA 1.244 63.387 62.100 0.072 0.000 1.142 450 T CB -0.369 68.545 68.868 0.076 0.000 0.868 450 T HN 0.635 nan 8.240 nan 0.000 0.435 451 N N 1.189 119.867 118.700 -0.038 0.000 2.727 451 N HA -0.229 4.449 4.740 -0.102 0.000 0.249 451 N C -0.249 175.234 175.510 -0.045 0.000 1.048 451 N CA 0.819 53.820 53.050 -0.081 0.000 0.714 451 N CB -1.523 36.871 38.487 -0.154 0.000 0.959 451 N HN 0.613 nan 8.380 nan 0.000 0.544 452 K N -2.893 117.495 120.400 -0.021 0.000 3.130 452 K HA -0.228 4.031 4.320 -0.102 0.000 0.282 452 K C 1.003 177.591 176.600 -0.020 0.000 1.145 452 K CA 1.056 57.332 56.287 -0.018 0.000 0.831 452 K CB -1.810 30.675 32.500 -0.023 0.000 1.226 452 K HN 0.981 nan 8.250 nan 0.000 0.478 453 G N 0.665 109.460 108.800 -0.008 0.000 2.231 453 G HA2 -0.296 3.603 3.960 -0.102 0.000 0.206 453 G HA3 -0.296 3.603 3.960 -0.102 0.000 0.206 453 G C -0.183 174.709 174.900 -0.013 0.000 0.996 453 G CA 0.091 45.189 45.100 -0.005 0.000 0.645 453 G HN 0.443 nan 8.290 nan 0.000 0.498 454 N N 1.391 120.070 118.700 -0.035 0.000 3.034 454 N HA 0.452 5.131 4.740 -0.102 0.000 0.265 454 N C 0.629 176.111 175.510 -0.046 0.000 1.166 454 N CA -0.469 52.541 53.050 -0.065 0.000 1.081 454 N CB -0.122 38.321 38.487 -0.074 0.000 1.378 454 N HN 0.347 nan 8.380 nan 0.000 0.520 455 L N 1.987 123.210 121.223 0.000 0.000 2.461 455 L HA 0.249 4.528 4.340 -0.102 0.000 0.272 455 L C 0.625 177.616 176.870 0.202 0.000 1.197 455 L CA 0.091 55.010 54.840 0.131 0.000 0.836 455 L CB 0.439 42.674 42.059 0.293 0.000 1.105 455 L HN 0.324 nan 8.230 nan 0.000 0.477 456 R N 1.200 121.821 120.500 0.202 0.000 2.561 456 R HA 0.359 4.637 4.340 -0.102 0.000 0.297 456 R C -0.848 175.612 176.300 0.267 0.000 0.969 456 R CA -0.649 55.586 56.100 0.226 0.000 0.879 456 R CB 2.171 32.467 30.300 -0.006 0.000 1.178 456 R HN 0.584 nan 8.270 nan 0.000 0.445 457 S N 1.404 117.265 115.700 0.268 0.000 2.549 457 S HA 0.463 4.872 4.470 -0.102 0.000 0.283 457 S C -0.291 174.356 174.600 0.077 0.000 1.320 457 S CA -0.207 58.049 58.200 0.093 0.000 1.058 457 S CB 1.208 64.431 63.200 0.039 0.000 0.882 457 S HN 0.685 nan 8.310 nan 0.000 0.498 458 A N 2.635 125.451 122.820 -0.005 0.000 2.594 458 A HA 0.812 5.071 4.320 -0.102 0.000 0.295 458 A C -1.239 176.341 177.584 -0.007 0.000 1.071 458 A CA -0.645 51.319 52.037 -0.121 0.000 0.685 458 A CB 1.154 20.000 19.000 -0.257 0.000 1.285 458 A HN 0.791 nan 8.150 nan 0.000 0.405 459 I N 0.486 121.048 120.570 -0.014 0.000 2.686 459 I HA 0.662 4.771 4.170 -0.102 0.000 0.295 459 I C -0.965 175.256 176.117 0.173 0.000 1.114 459 I CA -0.129 61.289 61.300 0.198 0.000 1.038 459 I CB 2.427 40.500 38.000 0.122 0.000 1.238 459 I HN 0.603 nan 8.210 nan 0.000 0.420 460 T N 7.744 122.444 114.554 0.244 0.000 2.792 460 T HA 0.574 4.862 4.350 -0.102 0.000 0.280 460 T C -0.420 174.094 174.700 -0.309 0.000 0.990 460 T CA -0.246 61.851 62.100 -0.005 0.000 0.960 460 T CB 0.959 69.845 68.868 0.030 0.000 0.939 460 T HN 0.295 nan 8.240 nan 0.000 0.439 461 I N 4.150 124.437 120.570 -0.470 0.000 2.382 461 I HA 0.398 4.507 4.170 -0.102 0.000 0.285 461 I C -0.519 175.261 176.117 -0.563 0.000 1.007 461 I CA -0.672 60.365 61.300 -0.439 0.000 1.142 461 I CB 0.711 38.436 38.000 -0.459 0.000 1.289 461 I HN 0.468 nan 8.210 nan 0.000 0.453 462 F N 6.667 126.525 119.950 -0.153 0.000 2.368 462 F HA 0.430 4.900 4.527 -0.094 0.000 0.308 462 F C -1.866 173.795 175.800 -0.232 0.000 1.198 462 F CA -2.245 55.585 58.000 -0.283 0.000 1.130 462 F CB -0.216 38.635 39.000 -0.249 0.000 1.300 462 F HN 0.213 nan 8.300 nan 0.000 0.537 463 P HA 0.023 nan 4.420 nan 0.000 0.267 463 P C -1.032 176.232 177.300 -0.060 0.000 1.200 463 P CA -0.291 62.667 63.100 -0.238 0.000 0.772 463 P CB 0.272 31.683 31.700 -0.482 0.000 0.855 464 Q N 2.742 122.477 119.800 -0.108 0.000 2.454 464 Q HA 0.126 4.405 4.340 -0.102 0.000 0.247 464 Q C 0.119 176.011 176.000 -0.180 0.000 1.028 464 Q CA -0.522 55.020 55.803 -0.435 0.000 0.910 464 Q CB 0.687 28.892 28.738 -0.889 0.000 1.276 464 Q HN 0.314 nan 8.270 nan 0.000 0.489 465 R N 0.578 120.969 120.500 -0.183 0.000 2.640 465 R HA -0.011 4.268 4.340 -0.102 0.000 0.270 465 R C 0.225 176.484 176.300 -0.069 0.000 1.024 465 R CA 1.089 57.153 56.100 -0.060 0.000 1.085 465 R CB 0.501 30.758 30.300 -0.071 0.000 0.963 465 R HN 0.967 nan 8.270 nan 0.000 0.426 466 T N -0.371 114.181 114.554 -0.003 0.000 3.422 466 T HA 0.006 4.295 4.350 -0.102 0.000 0.192 466 T C 0.933 175.630 174.700 -0.004 0.000 0.857 466 T CA 0.283 62.370 62.100 -0.020 0.000 1.400 466 T CB -0.338 68.513 68.868 -0.027 0.000 1.864 466 T HN 0.712 nan 8.240 nan 0.000 0.415 467 D N 0.709 121.123 120.400 0.023 0.000 2.350 467 D HA 0.303 4.882 4.640 -0.102 0.000 0.213 467 D C 1.637 177.970 176.300 0.054 0.000 1.031 467 D CA 0.768 54.791 54.000 0.037 0.000 0.861 467 D CB -0.391 40.437 40.800 0.047 0.000 0.926 467 D HN 0.949 nan 8.370 nan 0.000 0.520 468 G N 0.543 109.383 108.800 0.067 0.000 2.194 468 G HA2 -0.305 3.594 3.960 -0.102 0.000 0.236 468 G HA3 -0.305 3.594 3.960 -0.102 0.000 0.236 468 G C 0.960 175.895 174.900 0.058 0.000 0.987 468 G CA 0.236 45.366 45.100 0.049 0.000 0.635 468 G HN 0.410 nan 8.290 nan 0.000 0.520 469 K N -0.283 120.185 120.400 0.113 0.000 2.372 469 K HA 0.260 4.519 4.320 -0.102 0.000 0.200 469 K C 0.424 176.968 176.600 -0.094 0.000 1.022 469 K CA 0.110 56.419 56.287 0.036 0.000 1.125 469 K CB 0.279 32.807 32.500 0.048 0.000 0.855 469 K HN 0.514 nan 8.250 nan 0.000 0.524 470 H N -0.123 118.952 119.070 0.009 0.000 2.651 470 H HA 0.165 4.659 4.556 -0.103 0.000 0.241 470 H C -1.184 174.158 175.328 0.022 0.000 1.225 470 H CA -0.788 55.261 56.048 0.000 0.000 0.942 470 H CB 0.271 30.049 29.762 0.026 0.000 1.996 470 H HN -0.022 nan 8.280 nan 0.000 0.600 471 D N 0.538 120.995 120.400 0.095 0.000 2.458 471 D HA 0.008 4.586 4.640 -0.102 0.000 0.243 471 D C -0.025 176.324 176.300 0.081 0.000 1.146 471 D CA 0.362 54.438 54.000 0.126 0.000 0.877 471 D CB 0.401 41.245 40.800 0.075 0.000 1.176 471 D HN 0.120 nan 8.370 nan 0.000 0.461 472 F N 2.717 122.697 119.950 0.051 0.000 2.427 472 F HA 0.342 4.805 4.527 -0.108 0.000 0.352 472 F C 1.086 176.905 175.800 0.031 0.000 1.100 472 F CA -0.034 57.980 58.000 0.022 0.000 1.191 472 F CB 0.640 39.655 39.000 0.026 0.000 1.128 472 F HN -0.119 nan 8.300 nan 0.000 0.533 473 R N 1.811 122.406 120.500 0.159 0.000 2.604 473 R HA 0.460 4.739 4.340 -0.102 0.000 0.281 473 R C -1.671 174.738 176.300 0.181 0.000 1.020 473 R CA -0.953 55.241 56.100 0.158 0.000 0.899 473 R CB 1.977 32.365 30.300 0.146 0.000 1.205 473 R HN 0.351 nan 8.270 nan 0.000 0.450 474 V N 3.463 123.465 119.914 0.146 0.000 2.385 474 V HA 0.115 4.174 4.120 -0.102 0.000 0.269 474 V C 0.615 176.868 176.094 0.264 0.000 1.043 474 V CA -0.362 62.035 62.300 0.162 0.000 0.906 474 V CB 0.996 32.859 31.823 0.068 0.000 0.995 474 V HN 0.724 nan 8.190 nan 0.000 0.467 475 W N 2.384 123.725 121.300 0.067 0.000 2.388 475 W HA -0.021 4.594 4.660 -0.076 0.000 0.294 475 W C 1.137 177.738 176.519 0.137 0.000 1.212 475 W CA -0.091 57.380 57.345 0.211 0.000 1.271 475 W CB -0.699 29.013 29.460 0.420 0.000 1.126 475 W HN 0.541 nan 8.180 nan 0.000 0.535 476 N N 0.271 119.042 118.700 0.118 0.000 2.407 476 N HA -0.032 4.647 4.740 -0.102 0.000 0.250 476 N C 1.350 176.708 175.510 -0.252 0.000 1.236 476 N CA 0.990 53.792 53.050 -0.413 0.000 0.879 476 N CB 0.581 38.886 38.487 -0.303 0.000 1.088 476 N HN -0.049 nan 8.380 nan 0.000 0.450 477 S N 1.260 116.785 115.700 -0.293 0.000 2.414 477 S HA -0.067 4.342 4.470 -0.102 0.000 0.227 477 S C 0.315 174.805 174.600 -0.182 0.000 1.022 477 S CA 0.674 58.772 58.200 -0.171 0.000 0.958 477 S CB 0.041 63.187 63.200 -0.090 0.000 0.797 477 S HN 0.662 nan 8.310 nan 0.000 0.493 478 Q N -0.478 119.198 119.800 -0.207 0.000 2.413 478 Q HA 0.529 4.808 4.340 -0.102 0.000 0.276 478 Q C 0.350 176.201 176.000 -0.247 0.000 1.099 478 Q CA -0.546 55.127 55.803 -0.217 0.000 0.814 478 Q CB 2.024 30.669 28.738 -0.154 0.000 1.379 478 Q HN 0.125 nan 8.270 nan 0.000 0.436 479 L N 0.618 121.693 121.223 -0.247 0.000 2.083 479 L HA -0.032 4.246 4.340 -0.102 0.000 0.209 479 L C 0.516 177.231 176.870 -0.260 0.000 1.083 479 L CA 1.344 56.055 54.840 -0.215 0.000 0.752 479 L CB -0.048 41.887 42.059 -0.207 0.000 0.899 479 L HN 0.509 nan 8.230 nan 0.000 0.433 480 I N -0.382 119.949 120.570 -0.398 0.000 2.418 480 I HA 0.371 4.480 4.170 -0.102 0.000 0.287 480 I C -0.146 175.387 176.117 -0.974 0.000 1.008 480 I CA -0.253 60.655 61.300 -0.654 0.000 1.104 480 I CB 1.644 39.193 38.000 -0.752 0.000 1.264 480 I HN 0.047 nan 8.210 nan 0.000 0.438 481 R N 4.188 124.242 120.500 -0.743 0.000 2.692 481 R HA 0.483 4.761 4.340 -0.102 0.000 0.269 481 R C -1.768 174.328 176.300 -0.340 0.000 1.030 481 R CA -0.943 54.827 56.100 -0.551 0.000 0.882 481 R CB 2.458 32.627 30.300 -0.219 0.000 1.250 481 R HN 0.421 nan 8.270 nan 0.000 0.465 482 Y N 0.294 120.624 120.300 0.049 0.000 2.352 482 Y HA 0.494 4.983 4.550 -0.103 0.000 0.326 482 Y C 0.791 176.751 175.900 0.101 0.000 1.166 482 Y CA -0.863 57.316 58.100 0.132 0.000 1.182 482 Y CB 1.743 40.376 38.460 0.288 0.000 1.216 482 Y HN 0.621 nan 8.280 nan 0.000 0.474 483 A N 1.645 124.625 122.820 0.266 0.000 2.406 483 A HA 0.594 4.853 4.320 -0.102 0.000 0.243 483 A C 0.363 177.845 177.584 -0.170 0.000 1.082 483 A CA 0.319 52.356 52.037 0.001 0.000 0.786 483 A CB -0.144 18.859 19.000 0.006 0.000 1.029 483 A HN 0.873 nan 8.150 nan 0.000 0.495 484 G N -0.674 107.892 108.800 -0.389 0.000 2.591 484 G HA2 0.596 4.495 3.960 -0.102 0.000 0.306 484 G HA3 0.596 4.495 3.960 -0.102 0.000 0.306 484 G C -1.531 173.076 174.900 -0.489 0.000 1.334 484 G CA -0.331 44.572 45.100 -0.329 0.000 0.981 484 G HN 0.560 nan 8.290 nan 0.000 0.491 485 Y N 0.785 121.103 120.300 0.031 0.000 2.386 485 Y HA 0.407 4.894 4.550 -0.104 0.000 0.334 485 Y C 0.520 176.421 175.900 0.002 0.000 1.002 485 Y CA -1.047 57.066 58.100 0.023 0.000 1.068 485 Y CB 2.293 40.764 38.460 0.018 0.000 1.203 485 Y HN 0.257 nan 8.280 nan 0.000 0.443 486 K N 3.621 124.104 120.400 0.139 0.000 2.368 486 K HA 0.173 4.432 4.320 -0.102 0.000 0.282 486 K C -0.318 176.325 176.600 0.073 0.000 1.035 486 K CA -0.333 56.002 56.287 0.079 0.000 0.973 486 K CB 0.620 33.151 32.500 0.052 0.000 0.957 486 K HN 0.605 nan 8.250 nan 0.000 0.474 487 Q N 2.411 122.238 119.800 0.045 0.000 2.226 487 Q HA 0.174 4.453 4.340 -0.102 0.000 0.256 487 Q C -1.755 174.251 176.000 0.011 0.000 0.962 487 Q CA -1.941 53.876 55.803 0.023 0.000 0.887 487 Q CB 1.116 29.863 28.738 0.015 0.000 1.282 487 Q HN 0.328 nan 8.270 nan 0.000 0.449 488 P HA -0.185 nan 4.420 nan 0.000 0.217 488 P C 0.650 177.949 177.300 -0.002 0.000 1.148 488 P CA 1.327 64.425 63.100 -0.004 0.000 0.828 488 P CB 0.295 31.988 31.700 -0.011 0.000 0.783 489 D N -1.718 118.681 120.400 -0.002 0.000 2.221 489 D HA -0.104 4.475 4.640 -0.102 0.000 0.204 489 D C 1.598 177.899 176.300 0.002 0.000 0.982 489 D CA 1.863 55.862 54.000 -0.002 0.000 0.857 489 D CB -0.607 40.192 40.800 -0.003 0.000 0.934 489 D HN 0.191 nan 8.370 nan 0.000 0.475 490 G N -1.113 107.691 108.800 0.006 0.000 2.213 490 G HA2 -0.280 3.619 3.960 -0.102 0.000 0.236 490 G HA3 -0.280 3.619 3.960 -0.102 0.000 0.236 490 G C 0.548 175.454 174.900 0.011 0.000 0.991 490 G CA 0.639 45.745 45.100 0.009 0.000 0.629 490 G HN 0.639 nan 8.290 nan 0.000 0.517 491 S N -0.445 115.261 115.700 0.010 0.000 2.671 491 S HA 0.756 5.165 4.470 -0.102 0.000 0.272 491 S C 0.008 174.617 174.600 0.014 0.000 1.174 491 S CA 0.490 58.696 58.200 0.009 0.000 1.004 491 S CB 1.734 64.938 63.200 0.006 0.000 1.077 491 S HN 0.646 nan 8.310 nan 0.000 0.553 492 T N 1.333 115.891 114.554 0.007 0.000 2.824 492 T HA 0.529 4.818 4.350 -0.102 0.000 0.282 492 T C -0.911 173.791 174.700 0.003 0.000 0.993 492 T CA -0.498 61.607 62.100 0.009 0.000 0.967 492 T CB 1.145 70.002 68.868 -0.018 0.000 0.960 492 T HN 0.551 nan 8.240 nan 0.000 0.441 493 L N 3.535 124.791 121.223 0.055 0.000 2.289 493 L HA 0.736 5.015 4.340 -0.102 0.000 0.285 493 L C 0.742 177.651 176.870 0.066 0.000 1.049 493 L CA 1.193 56.074 54.840 0.067 0.000 0.804 493 L CB -0.011 42.119 42.059 0.118 0.000 1.195 493 L HN 0.994 nan 8.230 nan 0.000 0.428 494 G N 3.914 112.684 108.800 -0.050 0.000 2.499 494 G HA2 -0.235 3.664 3.960 -0.102 0.000 0.232 494 G HA3 -0.235 3.664 3.960 -0.102 0.000 0.232 494 G C -0.725 173.901 174.900 -0.456 0.000 1.251 494 G CA 0.009 45.041 45.100 -0.114 0.000 0.917 494 G HN 0.840 nan 8.290 nan 0.000 0.580 495 D N 1.640 121.886 120.400 -0.258 0.000 2.380 495 D HA 0.534 5.113 4.640 -0.102 0.000 0.230 495 D C -0.943 175.278 176.300 -0.131 0.000 1.154 495 D CA -1.935 51.889 54.000 -0.293 0.000 0.859 495 D CB 1.311 42.256 40.800 0.243 0.000 1.045 495 D HN -0.004 nan 8.370 nan 0.000 0.495 496 P HA -0.086 nan 4.420 nan 0.000 0.221 496 P C 0.969 178.279 177.300 0.017 0.000 1.145 496 P CA 0.806 63.874 63.100 -0.053 0.000 0.795 496 P CB 0.225 31.898 31.700 -0.045 0.000 0.775 497 A N -0.246 122.608 122.820 0.056 0.000 2.076 497 A HA -0.167 4.092 4.320 -0.102 0.000 0.220 497 A C 1.636 179.285 177.584 0.109 0.000 1.160 497 A CA 1.542 53.640 52.037 0.102 0.000 0.653 497 A CB -0.859 18.229 19.000 0.147 0.000 0.801 497 A HN 0.189 nan 8.150 nan 0.000 0.455 498 N N -0.730 118.022 118.700 0.085 0.000 2.282 498 N HA 0.159 4.838 4.740 -0.102 0.000 0.240 498 N C 0.997 176.534 175.510 0.046 0.000 1.182 498 N CA 0.186 53.293 53.050 0.096 0.000 0.874 498 N CB 0.813 39.362 38.487 0.104 0.000 1.126 498 N HN 0.193 nan 8.380 nan 0.000 0.516 499 V N 1.094 121.017 119.914 0.015 0.000 2.295 499 V HA -0.268 3.791 4.120 -0.102 0.000 0.246 499 V C 2.634 178.712 176.094 -0.026 0.000 1.049 499 V CA 1.872 64.158 62.300 -0.023 0.000 1.024 499 V CB -0.337 31.485 31.823 -0.001 0.000 0.648 499 V HN 0.363 nan 8.190 nan 0.000 0.447 500 Q N -0.841 118.960 119.800 0.000 0.000 2.020 500 Q HA -0.244 4.035 4.340 -0.102 0.000 0.202 500 Q C 2.180 178.033 176.000 -0.245 0.000 0.982 500 Q CA 2.263 58.019 55.803 -0.078 0.000 0.838 500 Q CB -0.260 28.483 28.738 0.008 0.000 0.899 500 Q HN 0.603 nan 8.270 nan 0.000 0.423 501 F N 0.941 120.662 119.950 -0.381 0.000 2.134 501 F HA -0.207 4.255 4.527 -0.109 0.000 0.299 501 F C 2.122 177.757 175.800 -0.275 0.000 1.097 501 F CA 1.973 59.682 58.000 -0.486 0.000 1.264 501 F CB -0.520 38.306 39.000 -0.291 0.000 1.001 501 F HN 0.051 nan 8.300 nan 0.000 0.479 502 T N 0.043 114.515 114.554 -0.137 0.000 2.684 502 T HA -0.245 4.044 4.350 -0.102 0.000 0.267 502 T C 1.757 176.381 174.700 -0.127 0.000 1.036 502 T CA 1.905 63.916 62.100 -0.149 0.000 1.148 502 T CB -0.398 68.392 68.868 -0.131 0.000 0.863 502 T HN 0.397 nan 8.240 nan 0.000 0.436 503 E N 0.358 120.480 120.200 -0.129 0.000 2.085 503 E HA -0.093 4.196 4.350 -0.102 0.000 0.194 503 E C 2.189 178.693 176.600 -0.161 0.000 0.994 503 E CA 0.997 57.339 56.400 -0.096 0.000 0.801 503 E CB -0.297 29.352 29.700 -0.085 0.000 0.743 503 E HN 0.489 nan 8.360 nan 0.000 0.453 504 I N 0.556 120.952 120.570 -0.291 0.000 2.179 504 I HA -0.348 3.761 4.170 -0.102 0.000 0.242 504 I C 2.491 178.435 176.117 -0.288 0.000 1.088 504 I CA 0.719 61.844 61.300 -0.292 0.000 1.357 504 I CB -0.310 37.470 38.000 -0.366 0.000 1.051 504 I HN 0.273 nan 8.210 nan 0.000 0.409 505 C N 0.828 119.875 119.300 -0.421 0.000 2.413 505 C HA -0.180 4.218 4.460 -0.102 0.000 0.276 505 C C 2.741 177.723 174.990 -0.013 0.000 1.236 505 C CA 0.789 59.623 59.018 -0.306 0.000 1.735 505 C CB -0.879 26.578 27.740 -0.472 0.000 2.031 505 C HN 0.434 nan 8.230 nan 0.000 0.474 506 I N 0.787 121.403 120.570 0.076 0.000 2.226 506 I HA -0.283 3.826 4.170 -0.102 0.000 0.245 506 I C 2.847 178.957 176.117 -0.013 0.000 1.100 506 I CA 1.888 63.247 61.300 0.099 0.000 1.374 506 I CB -0.754 37.303 38.000 0.096 0.000 1.057 506 I HN 0.511 nan 8.210 nan 0.000 0.413 507 Q N 0.758 120.514 119.800 -0.073 0.000 2.170 507 Q HA -0.243 4.036 4.340 -0.102 0.000 0.203 507 Q C 1.765 177.675 176.000 -0.150 0.000 0.976 507 Q CA 1.294 57.025 55.803 -0.121 0.000 0.858 507 Q CB -0.033 28.610 28.738 -0.157 0.000 0.907 507 Q HN 0.502 nan 8.270 nan 0.000 0.433 508 Q N -0.802 118.912 119.800 -0.143 0.000 2.403 508 Q HA 0.105 4.384 4.340 -0.102 0.000 0.203 508 Q C 0.865 176.809 176.000 -0.094 0.000 0.932 508 Q CA 0.946 56.663 55.803 -0.143 0.000 0.945 508 Q CB 1.035 29.686 28.738 -0.146 0.000 1.045 508 Q HN 0.663 nan 8.270 nan 0.000 0.511 509 G N -0.171 108.600 108.800 -0.049 0.000 2.205 509 G HA2 -0.201 3.698 3.960 -0.102 0.000 0.180 509 G HA3 -0.201 3.698 3.960 -0.102 0.000 0.180 509 G C -0.458 174.468 174.900 0.043 0.000 1.004 509 G CA -0.310 44.774 45.100 -0.026 0.000 0.670 509 G HN 0.283 nan 8.290 nan 0.000 0.496 510 W N 3.111 124.340 121.300 -0.119 0.000 2.264 510 W HA 0.547 5.140 4.660 -0.112 0.000 0.331 510 W C 0.440 176.927 176.519 -0.054 0.000 1.364 510 W CA -0.180 57.112 57.345 -0.089 0.000 1.253 510 W CB 0.535 29.942 29.460 -0.089 0.000 1.215 510 W HN 0.025 nan 8.180 nan 0.000 0.561 511 K N 6.155 126.269 120.400 -0.477 0.000 2.231 511 K HA 0.436 4.695 4.320 -0.102 0.000 0.275 511 K C -0.033 175.914 176.600 -1.088 0.000 1.105 511 K CA -0.383 55.566 56.287 -0.563 0.000 0.931 511 K CB 0.297 32.602 32.500 -0.325 0.000 1.296 511 K HN 0.485 nan 8.250 nan 0.000 0.446 512 A N 4.409 126.609 122.820 -1.034 0.000 2.409 512 A HA 0.240 4.499 4.320 -0.102 0.000 0.262 512 A C -1.589 175.638 177.584 -0.595 0.000 1.113 512 A CA -1.170 50.153 52.037 -1.191 0.000 0.790 512 A CB 0.205 18.904 19.000 -0.502 0.000 1.046 512 A HN 0.481 nan 8.150 nan 0.000 0.496 513 P HA -0.064 nan 4.420 nan 0.000 0.223 513 P C -0.059 177.107 177.300 -0.223 0.000 1.151 513 P CA 0.369 63.350 63.100 -0.199 0.000 0.787 513 P CB 0.040 31.722 31.700 -0.030 0.000 0.788 514 R N -1.418 118.870 120.500 -0.353 0.000 3.267 514 R HA -0.098 4.181 4.340 -0.102 0.000 0.254 514 R C 0.605 176.724 176.300 -0.301 0.000 0.993 514 R CA 0.332 56.003 56.100 -0.714 0.000 0.670 514 R CB -2.500 27.407 30.300 -0.657 0.000 1.125 514 R HN 0.363 nan 8.270 nan 0.000 0.434 515 G N -0.671 108.114 108.800 -0.026 0.000 3.016 515 G HA2 0.432 4.331 3.960 -0.102 0.000 0.270 515 G HA3 0.432 4.331 3.960 -0.102 0.000 0.270 515 G C 0.199 175.169 174.900 0.117 0.000 1.352 515 G CA -0.595 44.533 45.100 0.047 0.000 1.060 515 G HN 0.183 nan 8.290 nan 0.000 0.538 516 R N -1.534 118.956 120.500 -0.017 0.000 2.200 516 R HA 0.197 4.476 4.340 -0.102 0.000 0.208 516 R C -0.143 175.810 176.300 -0.578 0.000 1.033 516 R CA 0.651 56.589 56.100 -0.271 0.000 1.000 516 R CB -0.058 29.981 30.300 -0.435 0.000 0.906 516 R HN 0.360 nan 8.270 nan 0.000 0.462 517 F N 1.036 120.958 119.950 -0.047 0.000 2.593 517 F HA 0.277 4.741 4.527 -0.104 0.000 0.336 517 F C -1.133 174.577 175.800 -0.150 0.000 1.491 517 F CA -1.124 56.556 58.000 -0.534 0.000 1.114 517 F CB 0.988 39.543 39.000 -0.741 0.000 1.468 517 F HN -0.224 nan 8.300 nan 0.000 0.579 518 D N 1.855 122.445 120.400 0.317 0.000 2.313 518 D HA 0.210 4.789 4.640 -0.102 0.000 0.239 518 D C 0.159 176.798 176.300 0.564 0.000 1.142 518 D CA -0.014 54.264 54.000 0.462 0.000 0.847 518 D CB 2.367 43.500 40.800 0.555 0.000 1.082 518 D HN -0.027 nan 8.370 nan 0.000 0.480 519 V N 3.687 123.892 119.914 0.486 0.000 2.529 519 V HA -0.023 4.036 4.120 -0.102 0.000 0.292 519 V C 1.005 177.179 176.094 0.135 0.000 1.028 519 V CA -0.213 62.246 62.300 0.265 0.000 1.074 519 V CB 0.133 32.051 31.823 0.158 0.000 0.958 519 V HN 0.349 nan 8.190 nan 0.000 0.481 520 L N 8.605 129.807 121.223 -0.036 0.000 2.439 520 L HA 0.293 4.572 4.340 -0.102 0.000 0.269 520 L C -1.643 175.063 176.870 -0.274 0.000 1.179 520 L CA -1.322 53.357 54.840 -0.269 0.000 0.828 520 L CB 0.643 42.641 42.059 -0.102 0.000 1.106 520 L HN 0.483 nan 8.230 nan 0.000 0.467 521 P HA 0.162 nan 4.420 nan 0.000 0.274 521 P C -0.938 176.299 177.300 -0.105 0.000 1.246 521 P CA -0.439 62.473 63.100 -0.313 0.000 0.795 521 P CB 0.763 32.131 31.700 -0.552 0.000 1.006 522 L N 0.883 122.107 121.223 0.001 0.000 2.350 522 L HA 0.358 4.637 4.340 -0.102 0.000 0.275 522 L C 0.556 177.479 176.870 0.089 0.000 1.099 522 L CA -0.553 54.349 54.840 0.103 0.000 0.808 522 L CB 0.290 42.444 42.059 0.159 0.000 1.149 522 L HN 0.217 nan 8.230 nan 0.000 0.442 523 L N 4.954 126.268 121.223 0.153 0.000 2.318 523 L HA 0.484 4.763 4.340 -0.102 0.000 0.277 523 L C -0.830 176.014 176.870 -0.042 0.000 1.008 523 L CA -0.282 54.548 54.840 -0.016 0.000 0.846 523 L CB 1.117 43.161 42.059 -0.024 0.000 1.220 523 L HN 0.473 nan 8.230 nan 0.000 0.423 524 L N 4.229 125.414 121.223 -0.063 0.000 2.322 524 L HA 0.496 4.775 4.340 -0.102 0.000 0.281 524 L C -0.293 176.472 176.870 -0.175 0.000 1.014 524 L CA -0.429 54.383 54.840 -0.048 0.000 0.815 524 L CB 1.886 43.962 42.059 0.030 0.000 1.247 524 L HN 0.559 nan 8.230 nan 0.000 0.421 525 Q N 3.110 122.812 119.800 -0.162 0.000 2.341 525 Q HA 0.700 4.979 4.340 -0.102 0.000 0.268 525 Q C -1.372 174.457 176.000 -0.285 0.000 1.013 525 Q CA -0.604 55.066 55.803 -0.221 0.000 0.798 525 Q CB 2.024 30.713 28.738 -0.081 0.000 1.253 525 Q HN 0.767 nan 8.270 nan 0.000 0.457 526 A N 4.257 126.836 122.820 -0.402 0.000 2.304 526 A HA 0.376 4.635 4.320 -0.102 0.000 0.323 526 A C 0.182 177.264 177.584 -0.836 0.000 1.195 526 A CA -0.347 51.180 52.037 -0.850 0.000 0.826 526 A CB 0.603 19.346 19.000 -0.427 0.000 1.184 526 A HN 1.144 nan 8.150 nan 0.000 0.496 527 N N 0.966 118.855 118.700 -1.353 0.000 2.725 527 N HA -0.246 4.433 4.740 -0.102 0.000 0.249 527 N C 0.982 176.347 175.510 -0.241 0.000 1.103 527 N CA 1.232 53.985 53.050 -0.495 0.000 0.707 527 N CB -0.675 37.700 38.487 -0.187 0.000 1.043 527 N HN 2.193 nan 8.380 nan 0.000 0.553 528 G N -1.255 107.389 108.800 -0.261 0.000 2.184 528 G HA2 -0.325 3.573 3.960 -0.102 0.000 0.264 528 G HA3 -0.325 3.573 3.960 -0.102 0.000 0.264 528 G C 0.141 174.976 174.900 -0.109 0.000 0.975 528 G CA 0.535 45.537 45.100 -0.164 0.000 0.642 528 G HN 0.563 nan 8.290 nan 0.000 0.536 529 N N 1.352 119.959 118.700 -0.155 0.000 2.424 529 N HA 0.293 4.972 4.740 -0.102 0.000 0.257 529 N C 0.021 175.460 175.510 -0.120 0.000 1.250 529 N CA -0.277 52.712 53.050 -0.102 0.000 0.946 529 N CB 0.341 38.762 38.487 -0.110 0.000 1.175 529 N HN 0.188 nan 8.380 nan 0.000 0.477 530 D N 1.438 121.790 120.400 -0.080 0.000 2.488 530 D HA 0.064 4.643 4.640 -0.102 0.000 0.238 530 D C -1.839 174.213 176.300 -0.413 0.000 1.138 530 D CA -0.332 53.518 54.000 -0.250 0.000 0.873 530 D CB 0.092 40.891 40.800 -0.003 0.000 1.183 530 D HN 0.291 nan 8.370 nan 0.000 0.458 531 P HA 0.115 nan 4.420 nan 0.000 0.272 531 P C -0.558 176.482 177.300 -0.434 0.000 1.223 531 P CA -0.138 62.519 63.100 -0.738 0.000 0.784 531 P CB 1.142 31.935 31.700 -1.512 0.000 0.923 532 E N 0.740 120.747 120.200 -0.321 0.000 2.277 532 E HA 0.482 4.771 4.350 -0.102 0.000 0.266 532 E C -0.595 175.712 176.600 -0.488 0.000 0.901 532 E CA -1.026 55.156 56.400 -0.363 0.000 0.782 532 E CB 1.618 31.104 29.700 -0.358 0.000 1.228 532 E HN 0.350 nan 8.360 nan 0.000 0.424 533 L N 2.419 123.262 121.223 -0.634 0.000 2.312 533 L HA 0.469 4.748 4.340 -0.102 0.000 0.281 533 L C -1.019 175.274 176.870 -0.961 0.000 1.070 533 L CA -0.272 54.230 54.840 -0.563 0.000 0.805 533 L CB 0.322 42.168 42.059 -0.355 0.000 1.174 533 L HN 0.428 nan 8.230 nan 0.000 0.434 534 F N 0.877 120.605 119.950 -0.371 0.000 2.591 534 F HA 0.377 4.278 4.527 -1.045 0.000 0.309 534 F C -0.147 175.420 175.800 -0.389 0.000 1.098 534 F CA -0.807 56.831 58.000 -0.603 0.000 0.937 534 F CB 1.924 40.200 39.000 -1.206 0.000 1.250 534 F HN 0.274 nan 8.300 nan 0.000 0.447 535 Q N 2.635 122.369 119.800 -0.110 0.000 2.278 535 Q HA 0.545 4.824 4.340 -0.102 0.000 0.257 535 Q C -0.702 175.457 176.000 0.264 0.000 0.928 535 Q CA -0.280 55.569 55.803 0.077 0.000 0.932 535 Q CB 1.031 29.850 28.738 0.135 0.000 1.221 535 Q HN 0.585 nan 8.270 nan 0.000 0.434 536 I N 6.654 127.407 120.570 0.305 0.000 2.683 536 I HA 0.076 4.185 4.170 -0.102 0.000 0.286 536 I C -1.803 174.454 176.117 0.234 0.000 1.175 536 I CA -1.649 59.847 61.300 0.327 0.000 1.429 536 I CB 0.398 38.495 38.000 0.162 0.000 1.371 536 I HN 0.551 nan 8.210 nan 0.000 0.569 537 P HA -0.006 nan 4.420 nan 0.000 0.258 537 P C -1.995 175.373 177.300 0.113 0.000 1.172 537 P CA -0.742 62.449 63.100 0.152 0.000 0.762 537 P CB 0.033 31.797 31.700 0.106 0.000 0.764 538 P HA -0.225 nan 4.420 nan 0.000 0.217 538 P C 1.317 178.664 177.300 0.078 0.000 1.151 538 P CA 1.451 64.612 63.100 0.101 0.000 0.849 538 P CB -0.189 31.573 31.700 0.102 0.000 0.787 539 E N -0.092 120.148 120.200 0.067 0.000 2.478 539 E HA -0.100 4.189 4.350 -0.102 0.000 0.198 539 E C 1.451 178.077 176.600 0.043 0.000 1.046 539 E CA 0.792 57.223 56.400 0.050 0.000 0.870 539 E CB -0.886 28.840 29.700 0.042 0.000 0.818 539 E HN 0.330 nan 8.360 nan 0.000 0.527 540 L N 0.806 122.057 121.223 0.046 0.000 2.585 540 L HA 0.159 4.438 4.340 -0.102 0.000 0.226 540 L C 0.471 177.367 176.870 0.043 0.000 1.113 540 L CA -0.084 54.778 54.840 0.037 0.000 0.876 540 L CB 0.661 42.735 42.059 0.024 0.000 1.072 540 L HN -0.112 nan 8.230 nan 0.000 0.468 541 V N 2.249 122.194 119.914 0.051 0.000 2.304 541 V HA 0.139 4.198 4.120 -0.102 0.000 0.262 541 V C 0.080 176.214 176.094 0.066 0.000 1.061 541 V CA -0.512 61.819 62.300 0.053 0.000 0.872 541 V CB 1.205 33.058 31.823 0.049 0.000 1.077 541 V HN 0.057 nan 8.190 nan 0.000 0.480 542 L N 5.801 127.065 121.223 0.069 0.000 2.410 542 L HA 0.400 4.679 4.340 -0.102 0.000 0.273 542 L C 0.205 177.118 176.870 0.071 0.000 1.144 542 L CA 0.814 55.687 54.840 0.054 0.000 0.863 542 L CB 0.244 42.328 42.059 0.042 0.000 1.140 542 L HN 0.661 nan 8.230 nan 0.000 0.463 543 E N 3.250 123.473 120.200 0.038 0.000 2.299 543 E HA 0.631 4.920 4.350 -0.102 0.000 0.265 543 E C -1.458 175.098 176.600 -0.074 0.000 0.911 543 E CA -1.031 55.391 56.400 0.036 0.000 0.789 543 E CB 2.485 32.240 29.700 0.092 0.000 1.246 543 E HN 0.363 nan 8.360 nan 0.000 0.427 544 V N 2.988 122.829 119.914 -0.121 0.000 2.483 544 V HA 0.328 4.387 4.120 -0.102 0.000 0.297 544 V C -2.358 173.702 176.094 -0.057 0.000 1.027 544 V CA -1.922 60.252 62.300 -0.210 0.000 0.855 544 V CB 1.516 32.968 31.823 -0.619 0.000 0.995 544 V HN 0.549 nan 8.190 nan 0.000 0.424 545 P HA 0.305 nan 4.420 nan 0.000 0.276 545 P C -0.880 176.472 177.300 0.087 0.000 1.230 545 P CA -0.194 62.919 63.100 0.022 0.000 0.776 545 P CB 0.957 32.669 31.700 0.020 0.000 0.888 546 I N 4.508 125.178 120.570 0.168 0.000 2.315 546 I HA 0.333 4.442 4.170 -0.102 0.000 0.291 546 I C 1.147 177.471 176.117 0.346 0.000 1.006 546 I CA -0.358 61.109 61.300 0.277 0.000 1.265 546 I CB 0.265 38.514 38.000 0.415 0.000 1.387 546 I HN 0.441 nan 8.210 nan 0.000 0.475 547 R N 5.255 125.915 120.500 0.267 0.000 2.888 547 R HA 0.543 4.822 4.340 -0.102 0.000 0.264 547 R C -1.244 175.115 176.300 0.097 0.000 1.045 547 R CA -0.682 55.580 56.100 0.270 0.000 0.962 547 R CB 2.158 32.594 30.300 0.227 0.000 1.210 547 R HN 0.581 nan 8.270 nan 0.000 0.479 548 H N 1.218 120.198 119.070 -0.149 0.000 2.524 548 H HA 0.329 4.824 4.556 -0.102 0.000 0.353 548 H C -1.816 173.201 175.328 -0.519 0.000 1.136 548 H CA -2.052 53.736 56.048 -0.432 0.000 1.193 548 H CB 2.597 32.012 29.762 -0.579 0.000 1.558 548 H HN 0.334 nan 8.280 nan 0.000 0.515 549 P HA -0.028 nan 4.420 nan 0.000 0.226 549 P C 0.588 177.598 177.300 -0.484 0.000 1.153 549 P CA 1.025 63.490 63.100 -1.058 0.000 0.777 549 P CB 0.832 31.737 31.700 -1.326 0.000 0.794 550 K N -1.484 118.736 120.400 -0.301 0.000 2.403 550 K HA 0.179 4.438 4.320 -0.102 0.000 0.199 550 K C 0.553 176.975 176.600 -0.297 0.000 1.199 550 K CA 0.114 56.198 56.287 -0.337 0.000 0.924 550 K CB 0.293 32.462 32.500 -0.552 0.000 1.137 550 K HN 0.119 nan 8.250 nan 0.000 0.510 551 F N 2.664 122.472 119.950 -0.237 0.000 2.368 551 F HA 0.095 4.561 4.527 -0.102 0.000 0.362 551 F C 0.821 176.285 175.800 -0.560 0.000 1.137 551 F CA -0.886 56.709 58.000 -0.674 0.000 1.161 551 F CB 0.849 38.979 39.000 -1.449 0.000 1.265 551 F HN -0.068 nan 8.300 nan 0.000 0.530 552 D N 3.252 123.574 120.400 -0.129 0.000 2.182 552 D HA -0.203 4.376 4.640 -0.102 0.000 0.201 552 D C 2.058 178.383 176.300 0.040 0.000 0.986 552 D CA 1.276 55.270 54.000 -0.011 0.000 0.847 552 D CB -0.094 40.751 40.800 0.075 0.000 0.942 552 D HN 0.692 nan 8.370 nan 0.000 0.467 553 W N -0.266 121.137 121.300 0.171 0.000 2.595 553 W HA -0.024 4.575 4.660 -0.102 0.000 0.257 553 W C 1.682 178.279 176.519 0.130 0.000 1.267 553 W CA -0.331 57.078 57.345 0.107 0.000 1.300 553 W CB -1.301 28.178 29.460 0.032 0.000 1.120 553 W HN -0.127 nan 8.180 nan 0.000 0.618 554 F N 3.846 123.674 119.950 -0.204 0.000 2.161 554 F HA -0.265 4.200 4.527 -0.103 0.000 0.300 554 F C 2.670 178.538 175.800 0.114 0.000 1.089 554 F CA 3.163 61.131 58.000 -0.053 0.000 1.282 554 F CB -0.154 38.697 39.000 -0.248 0.000 1.010 554 F HN -0.130 nan 8.300 nan 0.000 0.485 555 K N -0.724 119.838 120.400 0.270 0.000 2.209 555 K HA -0.176 4.083 4.320 -0.102 0.000 0.204 555 K C 1.165 177.839 176.600 0.123 0.000 1.048 555 K CA 1.804 58.211 56.287 0.201 0.000 0.940 555 K CB -0.550 32.048 32.500 0.164 0.000 0.729 555 K HN 0.187 nan 8.250 nan 0.000 0.451 556 D N 1.247 121.725 120.400 0.130 0.000 2.371 556 D HA -0.023 4.556 4.640 -0.102 0.000 0.221 556 D C 1.674 178.004 176.300 0.050 0.000 0.986 556 D CA 0.561 54.620 54.000 0.099 0.000 0.899 556 D CB 0.038 40.913 40.800 0.126 0.000 0.902 556 D HN 0.270 nan 8.370 nan 0.000 0.530 557 L N -0.061 121.158 121.223 -0.006 0.000 2.362 557 L HA 0.020 4.299 4.340 -0.102 0.000 0.219 557 L C 1.587 178.457 176.870 -0.001 0.000 1.134 557 L CA 0.594 55.390 54.840 -0.073 0.000 0.807 557 L CB -0.412 41.478 42.059 -0.282 0.000 0.927 557 L HN 0.094 nan 8.230 nan 0.000 0.447 558 G N 0.723 109.547 108.800 0.039 0.000 2.198 558 G HA2 -0.285 3.614 3.960 -0.102 0.000 0.260 558 G HA3 -0.285 3.614 3.960 -0.102 0.000 0.260 558 G C 0.122 175.089 174.900 0.112 0.000 1.025 558 G CA -0.025 45.130 45.100 0.091 0.000 0.769 558 G HN 0.262 nan 8.290 nan 0.000 0.507 559 L N -0.333 120.910 121.223 0.032 0.000 2.350 559 L HA 0.698 4.977 4.340 -0.102 0.000 0.275 559 L C 0.721 177.516 176.870 -0.125 0.000 1.099 559 L CA -0.388 54.422 54.840 -0.050 0.000 0.808 559 L CB 1.268 43.261 42.059 -0.109 0.000 1.149 559 L HN 0.475 nan 8.230 nan 0.000 0.442 560 K N 1.492 121.642 120.400 -0.417 0.000 2.522 560 K HA 0.551 4.810 4.320 -0.102 0.000 0.275 560 K C -1.862 174.780 176.600 0.070 0.000 1.006 560 K CA -1.036 55.138 56.287 -0.189 0.000 0.890 560 K CB 2.547 34.876 32.500 -0.286 0.000 1.475 560 K HN 0.577 nan 8.250 nan 0.000 0.441 561 W N 1.649 122.936 121.300 -0.020 0.000 3.075 561 W HA 0.357 4.959 4.660 -0.096 0.000 0.334 561 W C -1.301 175.275 176.519 0.096 0.000 1.243 561 W CA -0.873 56.497 57.345 0.041 0.000 1.170 561 W CB 1.833 31.199 29.460 -0.157 0.000 1.452 561 W HN 0.701 nan 8.180 nan 0.000 0.572 562 Y N 0.050 120.296 120.300 -0.089 0.000 2.307 562 Y HA 0.576 5.069 4.550 -0.095 0.000 0.324 562 Y C 0.976 177.098 175.900 0.371 0.000 1.238 562 Y CA -0.188 57.925 58.100 0.022 0.000 1.280 562 Y CB 0.344 38.681 38.460 -0.205 0.000 1.248 562 Y HN 0.438 nan 8.280 nan 0.000 0.508 563 G N 1.379 110.435 108.800 0.427 0.000 2.511 563 G HA2 -0.016 3.883 3.960 -0.102 0.000 0.217 563 G HA3 -0.016 3.883 3.960 -0.102 0.000 0.217 563 G C -0.270 174.989 174.900 0.597 0.000 1.133 563 G CA 0.087 45.500 45.100 0.522 0.000 0.792 563 G HN 0.523 nan 8.290 nan 0.000 0.539 564 L N 2.491 124.016 121.223 0.504 0.000 2.277 564 L HA 0.479 4.758 4.340 -0.102 0.000 0.284 564 L C -2.322 174.670 176.870 0.203 0.000 1.028 564 L CA -2.720 52.297 54.840 0.295 0.000 0.835 564 L CB 1.684 43.855 42.059 0.187 0.000 1.215 564 L HN -0.177 nan 8.230 nan 0.000 0.425 565 P HA 0.382 nan 4.420 nan 0.000 0.292 565 P C -1.444 175.751 177.300 -0.176 0.000 1.326 565 P CA -0.348 62.577 63.100 -0.291 0.000 0.787 565 P CB 1.442 32.617 31.700 -0.875 0.000 0.903 566 A N 4.241 126.964 122.820 -0.163 0.000 2.569 566 A HA 0.417 4.676 4.320 -0.102 0.000 0.282 566 A C -0.511 176.847 177.584 -0.378 0.000 1.165 566 A CA -0.632 51.253 52.037 -0.253 0.000 0.747 566 A CB 0.899 19.775 19.000 -0.207 0.000 1.215 566 A HN 0.289 nan 8.150 nan 0.000 0.431 567 V N 2.959 122.488 119.914 -0.641 0.000 2.508 567 V HA 0.288 4.347 4.120 -0.102 0.000 0.281 567 V C 1.162 176.810 176.094 -0.744 0.000 1.041 567 V CA 1.048 62.901 62.300 -0.744 0.000 1.016 567 V CB 1.118 32.288 31.823 -1.089 0.000 0.984 567 V HN 1.085 nan 8.190 nan 0.000 0.478 568 S N 1.909 117.360 115.700 -0.414 0.000 2.701 568 S HA 0.049 4.457 4.470 -0.102 0.000 0.242 568 S C 0.799 175.304 174.600 -0.159 0.000 1.025 568 S CA 0.050 58.090 58.200 -0.266 0.000 1.016 568 S CB -0.420 62.670 63.200 -0.182 0.000 0.977 568 S HN 0.917 nan 8.310 nan 0.000 0.546 569 N N 0.431 119.025 118.700 -0.176 0.000 2.214 569 N HA 0.303 4.982 4.740 -0.102 0.000 0.214 569 N C 0.141 175.590 175.510 -0.102 0.000 1.132 569 N CA -0.463 52.505 53.050 -0.136 0.000 0.856 569 N CB 0.107 38.500 38.487 -0.157 0.000 1.020 569 N HN 0.272 nan 8.380 nan 0.000 0.509 570 M N 1.089 120.673 119.600 -0.027 0.000 2.573 570 M HA 0.360 4.778 4.480 -0.102 0.000 0.309 570 M C -0.850 175.556 176.300 0.177 0.000 1.202 570 M CA -0.946 54.412 55.300 0.097 0.000 0.975 570 M CB 2.495 35.230 32.600 0.224 0.000 1.600 570 M HN 0.080 nan 8.290 nan 0.000 0.479 571 L N 2.607 123.944 121.223 0.190 0.000 2.287 571 L HA 0.501 4.780 4.340 -0.102 0.000 0.287 571 L C -1.386 175.624 176.870 0.234 0.000 1.022 571 L CA -0.937 54.011 54.840 0.179 0.000 0.814 571 L CB 1.163 43.266 42.059 0.074 0.000 1.217 571 L HN 0.566 nan 8.230 nan 0.000 0.420 572 L N 5.273 126.645 121.223 0.247 0.000 2.260 572 L HA 0.402 4.681 4.340 -0.102 0.000 0.289 572 L C -0.310 176.617 176.870 0.094 0.000 1.057 572 L CA 0.305 55.201 54.840 0.094 0.000 0.811 572 L CB 1.117 43.238 42.059 0.103 0.000 1.184 572 L HN 0.692 nan 8.230 nan 0.000 0.429 573 E N 5.964 126.143 120.200 -0.036 0.000 2.134 573 E HA 0.470 4.759 4.350 -0.102 0.000 0.278 573 E C -1.381 175.163 176.600 -0.094 0.000 0.959 573 E CA -0.473 55.905 56.400 -0.036 0.000 0.783 573 E CB 0.864 30.537 29.700 -0.046 0.000 1.095 573 E HN 0.718 nan 8.360 nan 0.000 0.399 574 I N 3.443 123.960 120.570 -0.087 0.000 2.478 574 I HA 0.304 4.413 4.170 -0.102 0.000 0.287 574 I C 0.746 176.641 176.117 -0.370 0.000 1.042 574 I CA -0.670 60.450 61.300 -0.300 0.000 1.067 574 I CB 2.031 39.836 38.000 -0.325 0.000 1.233 574 I HN 0.868 nan 8.210 nan 0.000 0.431 575 G N 4.211 112.747 108.800 -0.441 0.000 2.341 575 G HA2 -0.138 3.761 3.960 -0.102 0.000 0.292 575 G HA3 -0.138 3.761 3.960 -0.102 0.000 0.292 575 G C 1.046 175.986 174.900 0.066 0.000 1.021 575 G CA 0.808 45.843 45.100 -0.109 0.000 0.905 575 G HN 1.567 nan 8.290 nan 0.000 0.508 576 G N -2.040 106.758 108.800 -0.004 0.000 2.234 576 G HA2 -0.258 3.641 3.960 -0.102 0.000 0.260 576 G HA3 -0.258 3.641 3.960 -0.102 0.000 0.260 576 G C 0.543 175.409 174.900 -0.057 0.000 0.987 576 G CA 0.607 45.713 45.100 0.011 0.000 0.625 576 G HN 1.312 nan 8.290 nan 0.000 0.532 577 L N 0.597 121.734 121.223 -0.145 0.000 2.395 577 L HA 0.595 4.874 4.340 -0.102 0.000 0.269 577 L C 0.377 177.036 176.870 -0.352 0.000 1.133 577 L CA -0.357 54.290 54.840 -0.322 0.000 0.812 577 L CB 1.010 42.770 42.059 -0.500 0.000 1.125 577 L HN 0.169 nan 8.230 nan 0.000 0.452 578 E N 2.329 122.249 120.200 -0.468 0.000 2.185 578 E HA 0.355 4.644 4.350 -0.102 0.000 0.261 578 E C -1.528 174.797 176.600 -0.457 0.000 0.879 578 E CA -0.379 55.832 56.400 -0.315 0.000 0.756 578 E CB 1.574 31.179 29.700 -0.159 0.000 1.152 578 E HN 0.265 nan 8.360 nan 0.000 0.416 579 F N 1.948 121.879 119.950 -0.031 0.000 2.308 579 F HA 0.111 4.575 4.527 -0.105 0.000 0.370 579 F C 1.461 177.297 175.800 0.060 0.000 1.100 579 F CA -0.494 57.508 58.000 0.005 0.000 1.108 579 F CB 1.176 40.166 39.000 -0.016 0.000 1.293 579 F HN 0.410 nan 8.300 nan 0.000 0.478 580 S N 1.233 117.040 115.700 0.180 0.000 2.522 580 S HA 0.319 4.728 4.470 -0.102 0.000 0.227 580 S C 0.756 175.466 174.600 0.183 0.000 0.986 580 S CA 0.197 58.483 58.200 0.142 0.000 0.929 580 S CB 0.130 63.385 63.200 0.092 0.000 0.769 580 S HN 0.492 nan 8.310 nan 0.000 0.529 581 A N 1.038 124.022 122.820 0.273 0.000 2.363 581 A HA 0.598 4.857 4.320 -0.102 0.000 0.296 581 A C -0.096 177.725 177.584 0.395 0.000 1.237 581 A CA -0.650 51.579 52.037 0.319 0.000 0.773 581 A CB 0.280 19.485 19.000 0.340 0.000 1.153 581 A HN 1.006 nan 8.150 nan 0.000 0.473 582 C N 0.654 120.130 119.300 0.292 0.000 3.235 582 C HA 0.462 4.860 4.460 -0.102 0.000 0.198 582 C C -2.829 172.288 174.990 0.212 0.000 1.527 582 C CA -1.808 57.355 59.018 0.243 0.000 1.167 582 C CB -0.386 27.533 27.740 0.299 0.000 1.938 582 C HN 0.546 nan 8.230 nan 0.000 0.593 583 P HA 0.287 nan 4.420 nan 0.000 0.265 583 P C -0.573 176.724 177.300 -0.004 0.000 1.193 583 P CA 1.059 64.096 63.100 -0.105 0.000 0.765 583 P CB 0.294 31.902 31.700 -0.153 0.000 0.823 584 F N -0.329 119.544 119.950 -0.129 0.000 2.599 584 F HA 0.785 5.252 4.527 -0.099 0.000 0.311 584 F C -0.685 175.028 175.800 -0.145 0.000 1.076 584 F CA -1.227 56.713 58.000 -0.101 0.000 0.937 584 F CB 1.557 40.377 39.000 -0.300 0.000 1.282 584 F HN 0.385 nan 8.300 nan 0.000 0.460 585 S N 0.164 115.967 115.700 0.171 0.000 2.556 585 S HA 0.946 5.355 4.470 -0.102 0.000 0.271 585 S C -0.752 173.808 174.600 -0.067 0.000 1.135 585 S CA -0.184 58.042 58.200 0.043 0.000 0.858 585 S CB 1.486 64.796 63.200 0.183 0.000 1.114 585 S HN 1.480 nan 8.310 nan 0.000 0.468 586 G N 0.040 108.752 108.800 -0.146 0.000 3.366 586 G HA2 0.760 4.659 3.960 -0.102 0.000 0.179 586 G HA3 0.760 4.659 3.960 -0.102 0.000 0.179 586 G C -1.523 173.361 174.900 -0.026 0.000 1.143 586 G CA -0.421 44.519 45.100 -0.267 0.000 0.810 586 G HN 1.096 nan 8.290 nan 0.000 0.697 587 W N -1.594 119.707 121.300 0.002 0.000 3.029 587 W HA 0.799 5.397 4.660 -0.103 0.000 0.339 587 W C -1.480 175.038 176.519 -0.001 0.000 1.198 587 W CA -2.150 55.210 57.345 0.025 0.000 1.148 587 W CB 0.497 30.016 29.460 0.099 0.000 1.451 587 W HN 0.448 nan 8.180 nan 0.000 0.564 588 Y N 2.431 122.914 120.300 0.304 0.000 2.336 588 Y HA 0.243 4.731 4.550 -0.102 0.000 0.331 588 Y C 0.994 176.956 175.900 0.104 0.000 1.211 588 Y CA -0.591 57.563 58.100 0.091 0.000 1.346 588 Y CB 1.194 39.603 38.460 -0.086 0.000 1.271 588 Y HN 0.364 nan 8.280 nan 0.000 0.538 589 M N 2.520 122.262 119.600 0.236 0.000 2.188 589 M HA 0.263 4.682 4.480 -0.102 0.000 0.357 589 M C 1.177 177.474 176.300 -0.006 0.000 1.204 589 M CA 0.104 55.477 55.300 0.122 0.000 1.095 589 M CB 1.097 33.749 32.600 0.086 0.000 1.604 589 M HN 0.925 nan 8.290 nan 0.000 0.464 590 G N 1.333 110.096 108.800 -0.063 0.000 2.469 590 G HA2 -0.267 3.632 3.960 -0.102 0.000 0.220 590 G HA3 -0.267 3.632 3.960 -0.102 0.000 0.220 590 G C 1.185 175.940 174.900 -0.242 0.000 1.136 590 G CA 1.583 46.564 45.100 -0.199 0.000 0.759 590 G HN 0.874 nan 8.290 nan 0.000 0.562 591 T N -0.837 113.609 114.554 -0.180 0.000 2.881 591 T HA -0.030 4.259 4.350 -0.102 0.000 0.270 591 T C 1.920 176.466 174.700 -0.256 0.000 1.068 591 T CA 1.553 63.505 62.100 -0.246 0.000 1.131 591 T CB -0.265 68.415 68.868 -0.315 0.000 0.871 591 T HN 0.509 nan 8.240 nan 0.000 0.479 592 E N 0.884 120.953 120.200 -0.218 0.000 2.118 592 E HA -0.067 4.222 4.350 -0.102 0.000 0.195 592 E C 2.028 178.365 176.600 -0.437 0.000 0.992 592 E CA 1.436 57.715 56.400 -0.202 0.000 0.804 592 E CB -0.312 29.407 29.700 0.032 0.000 0.741 592 E HN 0.612 nan 8.360 nan 0.000 0.458 593 I N 0.026 120.172 120.570 -0.706 0.000 2.364 593 I HA -0.045 4.064 4.170 -0.102 0.000 0.241 593 I C 2.558 178.129 176.117 -0.909 0.000 1.082 593 I CA 0.927 61.529 61.300 -1.164 0.000 1.401 593 I CB -0.382 36.764 38.000 -1.423 0.000 1.126 593 I HN 0.081 nan 8.210 nan 0.000 0.429 594 G N 0.257 108.742 108.800 -0.525 0.000 2.443 594 G HA2 -0.072 3.827 3.960 -0.102 0.000 0.219 594 G HA3 -0.072 3.827 3.960 -0.102 0.000 0.219 594 G C 1.502 176.345 174.900 -0.095 0.000 1.131 594 G CA 0.873 45.861 45.100 -0.188 0.000 0.775 594 G HN 0.233 nan 8.290 nan 0.000 0.547 595 V N -0.423 119.384 119.914 -0.179 0.000 2.721 595 V HA 0.164 4.223 4.120 -0.102 0.000 0.236 595 V C 2.462 178.487 176.094 -0.115 0.000 1.116 595 V CA 1.042 63.269 62.300 -0.123 0.000 1.148 595 V CB -0.225 31.499 31.823 -0.165 0.000 0.886 595 V HN 0.267 nan 8.190 nan 0.000 0.490 596 R N 0.543 120.940 120.500 -0.171 0.000 2.064 596 R HA -0.147 4.132 4.340 -0.102 0.000 0.228 596 R C 2.032 178.273 176.300 -0.099 0.000 1.144 596 R CA 2.199 58.219 56.100 -0.134 0.000 0.932 596 R CB -0.377 29.832 30.300 -0.150 0.000 0.833 596 R HN 0.460 nan 8.270 nan 0.000 0.429 597 D N -0.512 119.746 120.400 -0.236 0.000 2.117 597 D HA -0.153 4.426 4.640 -0.102 0.000 0.198 597 D C 1.831 178.140 176.300 0.014 0.000 0.982 597 D CA 1.338 55.210 54.000 -0.212 0.000 0.828 597 D CB -0.252 40.086 40.800 -0.771 0.000 0.967 597 D HN 0.438 nan 8.370 nan 0.000 0.464 598 Y N -0.432 119.766 120.300 -0.170 0.000 2.365 598 Y HA -0.031 4.457 4.550 -0.102 0.000 0.293 598 Y C 2.190 178.132 175.900 0.070 0.000 1.119 598 Y CA 0.190 58.279 58.100 -0.018 0.000 1.203 598 Y CB 0.405 38.823 38.460 -0.071 0.000 1.026 598 Y HN 0.029 nan 8.280 nan 0.000 0.549 599 C N -1.069 118.336 119.300 0.175 0.000 3.230 599 C HA 0.154 4.553 4.460 -0.102 0.000 0.300 599 C C 0.171 175.205 174.990 0.074 0.000 1.292 599 C CA -0.724 58.364 59.018 0.117 0.000 1.707 599 C CB -0.546 27.240 27.740 0.077 0.000 2.181 599 C HN 0.231 nan 8.230 nan 0.000 0.655 600 D N 1.956 122.391 120.400 0.059 0.000 2.525 600 D HA -0.067 4.512 4.640 -0.102 0.000 0.235 600 D C 1.152 177.490 176.300 0.063 0.000 1.137 600 D CA 0.470 54.495 54.000 0.042 0.000 0.868 600 D CB 0.281 41.099 40.800 0.031 0.000 1.180 600 D HN 0.327 nan 8.370 nan 0.000 0.465 601 N N 1.079 119.805 118.700 0.043 0.000 2.149 601 N HA -0.191 4.488 4.740 -0.102 0.000 0.188 601 N C 1.032 176.571 175.510 0.047 0.000 1.019 601 N CA 1.200 54.278 53.050 0.047 0.000 0.857 601 N CB 0.184 38.691 38.487 0.034 0.000 0.997 601 N HN 0.343 nan 8.380 nan 0.000 0.426 602 S N -0.571 115.155 115.700 0.044 0.000 2.631 602 S HA 0.217 4.626 4.470 -0.102 0.000 0.217 602 S C 1.033 175.661 174.600 0.047 0.000 0.958 602 S CA -0.346 57.878 58.200 0.040 0.000 0.920 602 S CB 0.388 63.611 63.200 0.039 0.000 0.776 602 S HN 0.131 nan 8.310 nan 0.000 0.517 603 R N 0.224 120.768 120.500 0.073 0.000 3.006 603 R HA 0.411 4.690 4.340 -0.102 0.000 0.150 603 R C 0.782 177.131 176.300 0.082 0.000 1.285 603 R CA -0.575 55.589 56.100 0.107 0.000 0.813 603 R CB -1.056 29.367 30.300 0.206 0.000 1.582 603 R HN 0.279 nan 8.270 nan 0.000 0.441 604 Y N 1.596 122.017 120.300 0.202 0.000 2.439 604 Y HA -0.014 4.474 4.550 -0.104 0.000 0.292 604 Y C 0.690 176.663 175.900 0.123 0.000 1.130 604 Y CA 1.211 59.427 58.100 0.193 0.000 1.254 604 Y CB -0.170 38.481 38.460 0.318 0.000 1.000 604 Y HN 0.547 nan 8.280 nan 0.000 0.554 605 N N 1.015 119.858 118.700 0.238 0.000 2.696 605 N HA -0.220 4.459 4.740 -0.102 0.000 0.256 605 N C 0.437 176.029 175.510 0.137 0.000 1.031 605 N CA 0.383 53.523 53.050 0.149 0.000 0.730 605 N CB -1.020 37.526 38.487 0.099 0.000 0.894 605 N HN 0.640 nan 8.380 nan 0.000 0.544 606 I N -2.594 118.062 120.570 0.143 0.000 3.883 606 I HA 0.082 4.191 4.170 -0.102 0.000 0.326 606 I C 1.761 177.941 176.117 0.105 0.000 1.283 606 I CA -0.433 60.924 61.300 0.095 0.000 1.161 606 I CB -0.025 37.987 38.000 0.021 0.000 1.012 606 I HN 0.195 nan 8.210 nan 0.000 0.421 607 L N 1.291 122.598 121.223 0.139 0.000 1.990 607 L HA -0.215 4.064 4.340 -0.102 0.000 0.213 607 L C 2.710 179.730 176.870 0.251 0.000 1.072 607 L CA 1.959 56.912 54.840 0.189 0.000 0.755 607 L CB -0.568 41.588 42.059 0.162 0.000 0.889 607 L HN 0.367 nan 8.230 nan 0.000 0.432 608 E N -0.173 120.166 120.200 0.232 0.000 2.070 608 E HA -0.274 4.015 4.350 -0.102 0.000 0.197 608 E C 2.029 178.642 176.600 0.021 0.000 1.004 608 E CA 1.766 58.256 56.400 0.150 0.000 0.805 608 E CB -0.120 29.635 29.700 0.090 0.000 0.744 608 E HN 0.596 nan 8.360 nan 0.000 0.451 609 E N 0.267 120.473 120.200 0.010 0.000 2.077 609 E HA -0.155 4.134 4.350 -0.102 0.000 0.193 609 E C 2.238 178.784 176.600 -0.089 0.000 0.989 609 E CA 1.193 57.559 56.400 -0.056 0.000 0.800 609 E CB -0.012 29.658 29.700 -0.049 0.000 0.746 609 E HN 0.074 nan 8.360 nan 0.000 0.452 610 V N 1.511 121.422 119.914 -0.004 0.000 2.307 610 V HA -0.235 3.823 4.120 -0.102 0.000 0.245 610 V C 2.387 178.478 176.094 -0.005 0.000 1.045 610 V CA 1.751 64.081 62.300 0.049 0.000 1.024 610 V CB -0.765 31.188 31.823 0.217 0.000 0.651 610 V HN 0.324 nan 8.190 nan 0.000 0.449 611 A N -0.264 122.595 122.820 0.065 0.000 1.908 611 A HA -0.273 3.986 4.320 -0.102 0.000 0.218 611 A C 2.304 179.791 177.584 -0.162 0.000 1.181 611 A CA 2.136 54.200 52.037 0.045 0.000 0.627 611 A CB -0.487 18.627 19.000 0.190 0.000 0.818 611 A HN 0.533 nan 8.150 nan 0.000 0.445 612 K N -0.494 119.776 120.400 -0.217 0.000 2.063 612 K HA -0.126 4.133 4.320 -0.102 0.000 0.208 612 K C 1.912 178.282 176.600 -0.383 0.000 1.048 612 K CA 1.376 57.496 56.287 -0.280 0.000 0.928 612 K CB -0.105 32.252 32.500 -0.239 0.000 0.713 612 K HN 0.225 nan 8.250 nan 0.000 0.442 613 K N 0.310 120.385 120.400 -0.543 0.000 2.283 613 K HA -0.024 4.235 4.320 -0.102 0.000 0.202 613 K C 1.775 177.733 176.600 -1.070 0.000 1.048 613 K CA 1.035 56.719 56.287 -1.005 0.000 0.948 613 K CB 0.037 31.580 32.500 -1.595 0.000 0.742 613 K HN 0.265 nan 8.250 nan 0.000 0.458 614 M N 0.085 119.314 119.600 -0.619 0.000 2.556 614 M HA -0.037 4.382 4.480 -0.102 0.000 0.245 614 M C -0.203 175.960 176.300 -0.229 0.000 1.128 614 M CA 0.303 55.391 55.300 -0.355 0.000 1.069 614 M CB 0.085 32.599 32.600 -0.144 0.000 1.469 614 M HN -0.005 nan 8.290 nan 0.000 0.494 615 D N 1.723 121.974 120.400 -0.248 0.000 2.800 615 D HA -0.144 4.435 4.640 -0.102 0.000 0.232 615 D C -0.834 175.397 176.300 -0.116 0.000 1.137 615 D CA 0.547 54.442 54.000 -0.174 0.000 0.718 615 D CB -1.027 39.690 40.800 -0.139 0.000 1.084 615 D HN 0.289 nan 8.370 nan 0.000 0.432 616 L N 0.134 121.287 121.223 -0.115 0.000 2.421 616 L HA 0.298 4.577 4.340 -0.102 0.000 0.263 616 L C 1.035 177.831 176.870 -0.124 0.000 1.122 616 L CA -0.685 54.121 54.840 -0.057 0.000 0.804 616 L CB 0.576 42.658 42.059 0.039 0.000 1.150 616 L HN -0.096 nan 8.230 nan 0.000 0.457 617 D N 1.980 122.341 120.400 -0.064 0.000 2.348 617 D HA 0.117 4.696 4.640 -0.102 0.000 0.259 617 D C 0.396 176.566 176.300 -0.218 0.000 1.296 617 D CA 0.382 54.323 54.000 -0.099 0.000 0.931 617 D CB 0.733 41.525 40.800 -0.012 0.000 1.067 617 D HN 0.356 nan 8.370 nan 0.000 0.503 618 M N 2.672 121.992 119.600 -0.465 0.000 2.431 618 M HA 0.160 4.578 4.480 -0.102 0.000 0.237 618 M C 1.544 177.602 176.300 -0.403 0.000 1.130 618 M CA -0.061 54.658 55.300 -0.969 0.000 1.002 618 M CB 0.492 32.359 32.600 -1.222 0.000 1.524 618 M HN 0.194 nan 8.290 nan 0.000 0.482 619 R N 1.429 121.833 120.500 -0.161 0.000 2.193 619 R HA 0.023 4.302 4.340 -0.102 0.000 0.213 619 R C -0.063 176.268 176.300 0.053 0.000 1.055 619 R CA 0.753 56.824 56.100 -0.049 0.000 0.995 619 R CB 0.096 30.370 30.300 -0.043 0.000 0.893 619 R HN 0.343 nan 8.270 nan 0.000 0.459 620 K N -0.954 119.524 120.400 0.130 0.000 2.498 620 K HA 0.246 4.505 4.320 -0.102 0.000 0.254 620 K C 0.341 177.106 176.600 0.276 0.000 0.933 620 K CA -0.589 55.797 56.287 0.165 0.000 0.806 620 K CB 1.775 34.337 32.500 0.103 0.000 1.301 620 K HN -0.192 nan 8.250 nan 0.000 0.432 621 T N -2.294 112.376 114.554 0.193 0.000 2.904 621 T HA -0.182 4.107 4.350 -0.102 0.000 0.267 621 T C 1.803 176.535 174.700 0.054 0.000 1.059 621 T CA 1.472 63.639 62.100 0.112 0.000 1.137 621 T CB -0.442 68.444 68.868 0.030 0.000 0.879 621 T HN 0.628 nan 8.240 nan 0.000 0.467 622 S N 2.101 117.843 115.700 0.071 0.000 2.555 622 S HA -0.049 4.360 4.470 -0.102 0.000 0.230 622 S C 2.134 176.773 174.600 0.066 0.000 0.978 622 S CA 0.757 58.986 58.200 0.048 0.000 0.934 622 S CB -0.858 62.367 63.200 0.042 0.000 0.766 622 S HN 0.744 nan 8.310 nan 0.000 0.533 623 S N 1.989 117.761 115.700 0.119 0.000 2.507 623 S HA 0.117 4.526 4.470 -0.102 0.000 0.235 623 S C 1.039 175.711 174.600 0.120 0.000 0.988 623 S CA 0.483 58.766 58.200 0.138 0.000 0.944 623 S CB -1.081 62.241 63.200 0.203 0.000 0.762 623 S HN 0.701 nan 8.310 nan 0.000 0.526 624 L N 0.433 121.689 121.223 0.054 0.000 3.843 624 L HA -0.181 4.097 4.340 -0.102 0.000 0.411 624 L C 1.655 178.519 176.870 -0.010 0.000 1.205 624 L CA 0.723 55.541 54.840 -0.036 0.000 0.945 624 L CB -2.673 39.380 42.059 -0.010 0.000 1.929 624 L HN 0.743 nan 8.230 nan 0.000 0.934 625 W N 0.175 121.488 121.300 0.022 0.000 2.342 625 W HA -0.167 4.431 4.660 -0.102 0.000 0.297 625 W C 1.726 178.264 176.519 0.031 0.000 1.213 625 W CA 1.379 58.737 57.345 0.022 0.000 1.251 625 W CB -0.686 28.778 29.460 0.008 0.000 1.136 625 W HN 0.280 nan 8.180 nan 0.000 0.526 626 K N 1.014 120.948 120.400 -0.777 0.000 2.057 626 K HA -0.164 4.095 4.320 -0.102 0.000 0.207 626 K C 1.531 178.008 176.600 -0.205 0.000 1.049 626 K CA 2.373 58.281 56.287 -0.632 0.000 0.931 626 K CB -0.316 31.676 32.500 -0.847 0.000 0.714 626 K HN 0.066 nan 8.250 nan 0.000 0.440 627 D N 0.502 120.804 120.400 -0.165 0.000 2.117 627 D HA -0.134 4.445 4.640 -0.102 0.000 0.198 627 D C 1.989 178.303 176.300 0.023 0.000 0.982 627 D CA 0.949 54.913 54.000 -0.061 0.000 0.828 627 D CB 0.022 40.789 40.800 -0.054 0.000 0.967 627 D HN 0.188 nan 8.370 nan 0.000 0.464 628 Q N 0.355 120.192 119.800 0.062 0.000 2.050 628 Q HA -0.110 4.169 4.340 -0.102 0.000 0.202 628 Q C 2.350 178.452 176.000 0.169 0.000 0.980 628 Q CA 1.411 57.289 55.803 0.127 0.000 0.840 628 Q CB -0.243 28.587 28.738 0.153 0.000 0.898 628 Q HN 0.316 nan 8.270 nan 0.000 0.424 629 A N 0.958 123.890 122.820 0.187 0.000 1.933 629 A HA -0.165 4.094 4.320 -0.102 0.000 0.218 629 A C 2.083 179.789 177.584 0.203 0.000 1.175 629 A CA 1.019 53.195 52.037 0.232 0.000 0.628 629 A CB -0.590 18.570 19.000 0.267 0.000 0.814 629 A HN 0.315 nan 8.150 nan 0.000 0.444 630 L N -0.044 121.254 121.223 0.124 0.000 2.012 630 L HA -0.142 4.137 4.340 -0.102 0.000 0.210 630 L C 2.418 179.350 176.870 0.102 0.000 1.073 630 L CA 1.970 56.864 54.840 0.090 0.000 0.748 630 L CB -0.495 41.575 42.059 0.018 0.000 0.891 630 L HN 0.165 nan 8.230 nan 0.000 0.431 631 V N -0.157 119.820 119.914 0.106 0.000 2.343 631 V HA -0.252 3.807 4.120 -0.102 0.000 0.247 631 V C 2.628 178.812 176.094 0.149 0.000 1.051 631 V CA 1.887 64.255 62.300 0.113 0.000 1.036 631 V CB -0.709 31.181 31.823 0.112 0.000 0.654 631 V HN 0.481 nan 8.190 nan 0.000 0.451 632 E N -0.066 120.267 120.200 0.221 0.000 2.072 632 E HA -0.152 4.137 4.350 -0.102 0.000 0.191 632 E C 2.159 178.897 176.600 0.230 0.000 0.985 632 E CA 1.265 57.850 56.400 0.308 0.000 0.801 632 E CB -0.328 29.632 29.700 0.433 0.000 0.750 632 E HN 0.585 nan 8.360 nan 0.000 0.452 633 I N 1.869 122.591 120.570 0.254 0.000 2.208 633 I HA -0.280 3.829 4.170 -0.102 0.000 0.245 633 I C 2.122 178.309 176.117 0.117 0.000 1.097 633 I CA 0.994 62.449 61.300 0.257 0.000 1.363 633 I CB -0.322 37.883 38.000 0.342 0.000 1.051 633 I HN 0.064 nan 8.210 nan 0.000 0.413 634 N N 0.740 119.489 118.700 0.082 0.000 2.270 634 N HA -0.072 4.607 4.740 -0.102 0.000 0.181 634 N C 2.002 177.512 175.510 -0.001 0.000 1.016 634 N CA 1.223 54.286 53.050 0.022 0.000 0.870 634 N CB -0.012 38.481 38.487 0.010 0.000 0.979 634 N HN 0.365 nan 8.380 nan 0.000 0.431 635 I N 1.440 122.002 120.570 -0.014 0.000 2.226 635 I HA -0.248 3.860 4.170 -0.102 0.000 0.245 635 I C 2.470 178.466 176.117 -0.201 0.000 1.100 635 I CA 0.927 62.159 61.300 -0.112 0.000 1.374 635 I CB -0.260 37.633 38.000 -0.179 0.000 1.057 635 I HN 0.059 nan 8.210 nan 0.000 0.413 636 A N 0.338 123.003 122.820 -0.259 0.000 1.902 636 A HA -0.150 4.109 4.320 -0.102 0.000 0.217 636 A C 2.432 179.995 177.584 -0.034 0.000 1.181 636 A CA 1.687 53.545 52.037 -0.298 0.000 0.623 636 A CB -0.977 17.586 19.000 -0.727 0.000 0.818 636 A HN 0.230 nan 8.150 nan 0.000 0.443 637 V N 0.125 120.045 119.914 0.010 0.000 2.255 637 V HA -0.303 3.756 4.120 -0.102 0.000 0.247 637 V C 2.602 178.727 176.094 0.052 0.000 1.051 637 V CA 2.197 64.528 62.300 0.051 0.000 1.018 637 V CB -0.814 30.956 31.823 -0.088 0.000 0.641 637 V HN 0.576 nan 8.190 nan 0.000 0.445 638 L N -1.522 119.700 121.223 -0.003 0.000 2.017 638 L HA -0.207 4.072 4.340 -0.102 0.000 0.208 638 L C 2.495 179.413 176.870 0.080 0.000 1.073 638 L CA 2.037 56.887 54.840 0.016 0.000 0.745 638 L CB -0.728 41.335 42.059 0.006 0.000 0.894 638 L HN 0.412 nan 8.230 nan 0.000 0.432 639 Y N 0.555 120.816 120.300 -0.065 0.000 2.165 639 Y HA -0.298 4.191 4.550 -0.101 0.000 0.286 639 Y C 2.739 178.632 175.900 -0.011 0.000 1.155 639 Y CA 1.826 59.879 58.100 -0.080 0.000 1.164 639 Y CB -0.252 38.092 38.460 -0.194 0.000 0.978 639 Y HN 0.083 nan 8.280 nan 0.000 0.513 640 S N 0.066 115.758 115.700 -0.013 0.000 2.345 640 S HA -0.153 4.256 4.470 -0.102 0.000 0.220 640 S C 1.775 176.351 174.600 -0.040 0.000 1.031 640 S CA 1.424 59.592 58.200 -0.053 0.000 0.996 640 S CB -0.775 62.496 63.200 0.119 0.000 0.882 640 S HN 0.429 nan 8.310 nan 0.000 0.445 641 F N 2.078 121.974 119.950 -0.090 0.000 2.095 641 F HA -0.144 4.322 4.527 -0.103 0.000 0.298 641 F C 2.704 178.444 175.800 -0.100 0.000 1.104 641 F CA 1.281 59.244 58.000 -0.061 0.000 1.232 641 F CB -0.759 38.230 39.000 -0.019 0.000 0.987 641 F HN 0.222 nan 8.300 nan 0.000 0.475 642 Q N -0.687 119.147 119.800 0.057 0.000 2.084 642 Q HA -0.168 4.111 4.340 -0.102 0.000 0.202 642 Q C 2.337 178.252 176.000 -0.141 0.000 0.978 642 Q CA 1.856 57.632 55.803 -0.044 0.000 0.844 642 Q CB -0.398 28.311 28.738 -0.048 0.000 0.898 642 Q HN 0.267 nan 8.270 nan 0.000 0.426 643 S N 0.885 116.418 115.700 -0.277 0.000 2.423 643 S HA -0.105 4.304 4.470 -0.102 0.000 0.231 643 S C 0.838 175.321 174.600 -0.195 0.000 1.014 643 S CA 1.109 59.120 58.200 -0.315 0.000 0.965 643 S CB -0.020 62.845 63.200 -0.557 0.000 0.785 643 S HN 0.312 nan 8.310 nan 0.000 0.495 644 D N 0.238 120.534 120.400 -0.174 0.000 2.339 644 D HA 0.180 4.759 4.640 -0.102 0.000 0.217 644 D C 0.254 176.487 176.300 -0.111 0.000 1.050 644 D CA 0.155 54.069 54.000 -0.142 0.000 0.856 644 D CB 0.044 40.737 40.800 -0.179 0.000 0.922 644 D HN 0.011 nan 8.370 nan 0.000 0.518 645 K N -0.252 120.093 120.400 -0.092 0.000 3.125 645 K HA -0.128 4.131 4.320 -0.102 0.000 0.268 645 K C -1.291 175.279 176.600 -0.050 0.000 1.078 645 K CA 0.142 56.389 56.287 -0.066 0.000 0.775 645 K CB -1.622 30.840 32.500 -0.064 0.000 1.253 645 K HN -0.010 nan 8.250 nan 0.000 0.486 646 V N 1.486 121.383 119.914 -0.029 0.000 2.384 646 V HA 0.287 4.346 4.120 -0.102 0.000 0.287 646 V C 0.598 176.778 176.094 0.143 0.000 1.020 646 V CA -0.683 61.636 62.300 0.030 0.000 0.850 646 V CB 1.851 33.627 31.823 -0.079 0.000 0.987 646 V HN 0.335 nan 8.190 nan 0.000 0.436 647 T N 6.584 121.180 114.554 0.070 0.000 2.905 647 T HA 0.349 4.638 4.350 -0.102 0.000 0.299 647 T C -0.236 174.530 174.700 0.109 0.000 1.024 647 T CA 0.960 63.031 62.100 -0.050 0.000 1.151 647 T CB 0.047 68.745 68.868 -0.284 0.000 0.987 647 T HN 0.567 nan 8.240 nan 0.000 0.535 648 I N 2.468 123.047 120.570 0.016 0.000 2.918 648 I HA 0.621 4.730 4.170 -0.102 0.000 0.301 648 I C -1.486 174.662 176.117 0.052 0.000 1.312 648 I CA -0.999 60.351 61.300 0.083 0.000 1.007 648 I CB 2.015 40.008 38.000 -0.011 0.000 1.281 648 I HN 0.433 nan 8.210 nan 0.000 0.440 649 V N 5.104 125.110 119.914 0.155 0.000 2.656 649 V HA 0.473 4.532 4.120 -0.102 0.000 0.307 649 V C -1.047 175.108 176.094 0.102 0.000 1.051 649 V CA -0.291 62.097 62.300 0.147 0.000 0.893 649 V CB 2.139 34.130 31.823 0.279 0.000 0.999 649 V HN 0.876 nan 8.190 nan 0.000 0.426 650 D N 3.995 124.436 120.400 0.069 0.000 2.358 650 D HA 0.168 4.747 4.640 -0.102 0.000 0.244 650 D C 1.271 177.594 176.300 0.038 0.000 1.163 650 D CA 0.183 54.217 54.000 0.057 0.000 0.945 650 D CB 0.458 41.271 40.800 0.021 0.000 1.152 650 D HN 0.731 nan 8.370 nan 0.000 0.451 651 H N -0.209 118.806 119.070 -0.091 0.000 2.457 651 H HA -0.129 4.365 4.556 -0.102 0.000 0.294 651 H C 1.079 176.309 175.328 -0.163 0.000 1.064 651 H CA 1.294 57.247 56.048 -0.158 0.000 1.330 651 H CB -0.620 28.995 29.762 -0.244 0.000 1.395 651 H HN 0.524 nan 8.280 nan 0.000 0.541 652 H N 0.799 119.690 119.070 -0.299 0.000 2.299 652 H HA -0.086 4.409 4.556 -0.102 0.000 0.302 652 H C 2.490 177.802 175.328 -0.027 0.000 1.078 652 H CA 1.468 57.425 56.048 -0.152 0.000 1.323 652 H CB -0.228 29.411 29.762 -0.205 0.000 1.381 652 H HN 0.400 nan 8.280 nan 0.000 0.498 653 S N 0.607 116.369 115.700 0.103 0.000 2.368 653 S HA -0.134 4.275 4.470 -0.102 0.000 0.225 653 S C 2.439 177.114 174.600 0.124 0.000 1.030 653 S CA 1.227 59.488 58.200 0.100 0.000 0.999 653 S CB -0.314 62.936 63.200 0.084 0.000 0.844 653 S HN 0.471 nan 8.310 nan 0.000 0.459 654 A N 0.846 123.742 122.820 0.126 0.000 1.902 654 A HA -0.076 4.183 4.320 -0.102 0.000 0.217 654 A C 2.498 180.186 177.584 0.173 0.000 1.181 654 A CA 2.412 54.543 52.037 0.156 0.000 0.623 654 A CB -1.616 17.466 19.000 0.137 0.000 0.818 654 A HN 0.797 nan 8.150 nan 0.000 0.443 655 T N -2.211 112.429 114.554 0.143 0.000 2.857 655 T HA -0.109 4.180 4.350 -0.102 0.000 0.266 655 T C 1.760 176.590 174.700 0.217 0.000 1.048 655 T CA 1.333 63.541 62.100 0.179 0.000 1.139 655 T CB -0.334 68.606 68.868 0.120 0.000 0.874 655 T HN 0.607 nan 8.240 nan 0.000 0.455 656 E N 1.261 121.561 120.200 0.167 0.000 2.058 656 E HA -0.167 4.122 4.350 -0.102 0.000 0.194 656 E C 2.314 179.005 176.600 0.151 0.000 0.997 656 E CA 1.461 57.949 56.400 0.146 0.000 0.801 656 E CB -0.277 29.491 29.700 0.114 0.000 0.746 656 E HN 0.533 nan 8.360 nan 0.000 0.450 657 S N 0.111 115.911 115.700 0.167 0.000 2.368 657 S HA -0.148 4.261 4.470 -0.102 0.000 0.225 657 S C 1.491 176.214 174.600 0.206 0.000 1.030 657 S CA 1.126 59.426 58.200 0.167 0.000 0.999 657 S CB -0.446 62.857 63.200 0.171 0.000 0.844 657 S HN 0.383 nan 8.310 nan 0.000 0.459 658 F N 2.408 122.430 119.950 0.120 0.000 2.134 658 F HA -0.093 4.373 4.527 -0.102 0.000 0.299 658 F C 1.850 177.750 175.800 0.168 0.000 1.097 658 F CA 1.018 59.108 58.000 0.149 0.000 1.264 658 F CB -0.266 38.803 39.000 0.116 0.000 1.001 658 F HN 0.087 nan 8.300 nan 0.000 0.479 659 I N 0.767 121.407 120.570 0.116 0.000 2.208 659 I HA -0.306 3.803 4.170 -0.102 0.000 0.245 659 I C 2.446 178.538 176.117 -0.040 0.000 1.097 659 I CA 1.502 62.811 61.300 0.016 0.000 1.363 659 I CB -1.373 36.692 38.000 0.108 0.000 1.051 659 I HN 0.237 nan 8.210 nan 0.000 0.413 660 K N 0.150 120.560 120.400 0.017 0.000 2.057 660 K HA -0.271 3.988 4.320 -0.102 0.000 0.207 660 K C 2.333 178.930 176.600 -0.006 0.000 1.049 660 K CA 1.747 58.043 56.287 0.016 0.000 0.931 660 K CB -0.253 32.277 32.500 0.050 0.000 0.714 660 K HN 0.307 nan 8.250 nan 0.000 0.440 661 H N 0.714 119.717 119.070 -0.111 0.000 2.319 661 H HA -0.144 4.351 4.556 -0.101 0.000 0.299 661 H C 2.128 177.333 175.328 -0.206 0.000 1.092 661 H CA 2.459 58.421 56.048 -0.143 0.000 1.302 661 H CB -0.187 29.481 29.762 -0.158 0.000 1.373 661 H HN 0.218 nan 8.280 nan 0.000 0.497 662 M N 0.165 119.487 119.600 -0.463 0.000 2.086 662 M HA -0.179 4.240 4.480 -0.102 0.000 0.261 662 M C 1.977 178.222 176.300 -0.092 0.000 1.067 662 M CA 2.175 57.248 55.300 -0.379 0.000 1.116 662 M CB -0.040 32.347 32.600 -0.355 0.000 1.348 662 M HN 0.425 nan 8.290 nan 0.000 0.407 663 E N 0.292 120.441 120.200 -0.085 0.000 2.085 663 E HA -0.220 4.069 4.350 -0.102 0.000 0.194 663 E C 1.726 178.319 176.600 -0.012 0.000 0.994 663 E CA 1.502 57.887 56.400 -0.025 0.000 0.801 663 E CB -0.279 29.398 29.700 -0.038 0.000 0.743 663 E HN 0.603 nan 8.360 nan 0.000 0.453 664 N N 0.843 119.500 118.700 -0.071 0.000 2.104 664 N HA -0.160 4.519 4.740 -0.102 0.000 0.190 664 N C 1.654 177.110 175.510 -0.089 0.000 1.024 664 N CA 0.968 53.981 53.050 -0.062 0.000 0.853 664 N CB -0.170 38.287 38.487 -0.050 0.000 1.008 664 N HN 0.194 nan 8.380 nan 0.000 0.424 665 E N 0.124 120.197 120.200 -0.210 0.000 2.106 665 E HA -0.120 4.169 4.350 -0.102 0.000 0.192 665 E C 1.924 178.422 176.600 -0.169 0.000 0.984 665 E CA 0.670 56.921 56.400 -0.249 0.000 0.806 665 E CB -0.408 29.022 29.700 -0.449 0.000 0.750 665 E HN 0.489 nan 8.360 nan 0.000 0.458 666 Y N 1.663 121.889 120.300 -0.124 0.000 2.181 666 Y HA -0.206 4.283 4.550 -0.102 0.000 0.288 666 Y C 2.626 178.502 175.900 -0.040 0.000 1.146 666 Y CA 2.055 60.120 58.100 -0.057 0.000 1.164 666 Y CB -0.138 38.295 38.460 -0.045 0.000 0.982 666 Y HN 0.107 nan 8.280 nan 0.000 0.515 667 R N -0.634 119.923 120.500 0.095 0.000 2.115 667 R HA -0.071 4.208 4.340 -0.102 0.000 0.226 667 R C 2.158 178.467 176.300 0.015 0.000 1.100 667 R CA 1.559 57.687 56.100 0.048 0.000 0.980 667 R CB -1.340 28.978 30.300 0.030 0.000 0.875 667 R HN 0.493 nan 8.270 nan 0.000 0.445 668 C N -1.256 118.041 119.300 -0.005 0.000 2.674 668 C HA 0.400 4.799 4.460 -0.102 0.000 0.276 668 C C 2.191 177.166 174.990 -0.025 0.000 1.300 668 C CA -0.307 58.706 59.018 -0.008 0.000 1.732 668 C CB -0.169 27.575 27.740 0.007 0.000 2.076 668 C HN 0.530 nan 8.230 nan 0.000 0.548 669 R N -0.033 120.430 120.500 -0.061 0.000 2.469 669 R HA 0.319 4.598 4.340 -0.102 0.000 0.250 669 R C 1.563 177.801 176.300 -0.102 0.000 0.909 669 R CA 0.910 56.959 56.100 -0.084 0.000 1.050 669 R CB 0.431 30.655 30.300 -0.127 0.000 1.256 669 R HN 0.647 nan 8.270 nan 0.000 0.550 670 G N -0.034 108.703 108.800 -0.106 0.000 2.159 670 G HA2 -0.177 3.722 3.960 -0.102 0.000 0.256 670 G HA3 -0.177 3.722 3.960 -0.102 0.000 0.256 670 G C 0.152 174.885 174.900 -0.278 0.000 0.977 670 G CA 0.132 45.172 45.100 -0.099 0.000 0.652 670 G HN 0.809 nan 8.290 nan 0.000 0.531 671 G N -2.421 106.046 108.800 -0.554 0.000 2.320 671 G HA2 0.533 4.432 3.960 -0.102 0.000 0.297 671 G HA3 0.533 4.432 3.960 -0.102 0.000 0.297 671 G C -0.940 173.562 174.900 -0.664 0.000 1.344 671 G CA 0.367 44.846 45.100 -1.036 0.000 0.851 671 G HN 1.817 nan 8.290 nan 0.000 0.567 672 C N 2.294 121.298 119.300 -0.493 0.000 2.892 672 C HA 0.669 5.068 4.460 -0.102 0.000 0.360 672 C C -2.499 172.408 174.990 -0.137 0.000 1.054 672 C CA -1.192 57.687 59.018 -0.232 0.000 1.326 672 C CB 0.713 28.340 27.740 -0.188 0.000 1.806 672 C HN 0.687 nan 8.230 nan 0.000 0.490 673 P HA 0.421 nan 4.420 nan 0.000 0.268 673 P C -0.629 176.572 177.300 -0.166 0.000 1.204 673 P CA 0.554 63.293 63.100 -0.602 0.000 0.768 673 P CB 1.152 32.233 31.700 -1.032 0.000 0.842 674 A N 2.165 124.956 122.820 -0.049 0.000 2.517 674 A HA 0.429 4.688 4.320 -0.102 0.000 0.297 674 A C -1.246 176.387 177.584 0.082 0.000 1.050 674 A CA -0.537 51.560 52.037 0.100 0.000 0.694 674 A CB 1.329 20.521 19.000 0.320 0.000 1.277 674 A HN 0.452 nan 8.150 nan 0.000 0.400 675 D N 1.811 122.240 120.400 0.048 0.000 2.443 675 D HA 0.171 4.749 4.640 -0.102 0.000 0.221 675 D C 0.706 177.118 176.300 0.187 0.000 1.097 675 D CA -0.492 53.557 54.000 0.081 0.000 0.865 675 D CB 0.422 41.189 40.800 -0.054 0.000 1.034 675 D HN 0.588 nan 8.370 nan 0.000 0.511 676 W N 4.037 125.364 121.300 0.045 0.000 2.342 676 W HA -0.231 4.368 4.660 -0.101 0.000 0.297 676 W C 1.595 178.150 176.519 0.059 0.000 1.213 676 W CA 1.046 58.413 57.345 0.036 0.000 1.251 676 W CB 0.105 29.565 29.460 0.000 0.000 1.136 676 W HN 0.303 nan 8.180 nan 0.000 0.526 677 V N -0.294 119.903 119.914 0.470 0.000 2.392 677 V HA -0.322 3.737 4.120 -0.102 0.000 0.249 677 V C 1.587 177.823 176.094 0.237 0.000 1.059 677 V CA 2.157 64.686 62.300 0.383 0.000 1.051 677 V CB -0.950 31.111 31.823 0.397 0.000 0.658 677 V HN 0.292 nan 8.190 nan 0.000 0.455 678 W N -1.436 119.838 121.300 -0.043 0.000 2.704 678 W HA 0.224 4.822 4.660 -0.103 0.000 0.266 678 W C 2.200 178.609 176.519 -0.183 0.000 1.266 678 W CA -0.144 57.144 57.345 -0.095 0.000 1.377 678 W CB -0.274 29.149 29.460 -0.061 0.000 1.082 678 W HN 0.088 nan 8.180 nan 0.000 0.608 679 I N -0.062 120.492 120.570 -0.027 0.000 2.353 679 I HA -0.096 4.013 4.170 -0.102 0.000 0.248 679 I C 0.627 176.560 176.117 -0.307 0.000 1.119 679 I CA 0.851 62.005 61.300 -0.243 0.000 1.417 679 I CB -1.442 36.344 38.000 -0.356 0.000 1.078 679 I HN -0.407 nan 8.210 nan 0.000 0.421 680 V N 3.836 123.478 119.914 -0.452 0.000 2.521 680 V HA 0.073 4.132 4.120 -0.102 0.000 0.286 680 V C -1.902 174.025 176.094 -0.278 0.000 1.034 680 V CA -1.019 60.995 62.300 -0.477 0.000 1.045 680 V CB 0.144 31.409 31.823 -0.930 0.000 0.974 680 V HN 0.119 nan 8.190 nan 0.000 0.480 681 P HA 0.131 nan 4.420 nan 0.000 0.269 681 P C -1.871 175.314 177.300 -0.191 0.000 1.215 681 P CA -1.083 61.907 63.100 -0.183 0.000 0.780 681 P CB 0.084 31.684 31.700 -0.166 0.000 0.898 682 P HA 0.016 nan 4.420 nan 0.000 0.245 682 P C 0.026 177.227 177.300 -0.166 0.000 1.212 682 P CA 1.106 64.101 63.100 -0.175 0.000 0.774 682 P CB 0.083 31.673 31.700 -0.183 0.000 0.999 683 M N -4.548 114.919 119.600 -0.222 0.000 2.593 683 M HA 0.547 4.966 4.480 -0.102 0.000 0.290 683 M C -0.248 175.953 176.300 -0.164 0.000 1.244 683 M CA -0.669 54.517 55.300 -0.190 0.000 0.857 683 M CB 2.001 34.468 32.600 -0.222 0.000 1.738 683 M HN -0.379 nan 8.290 nan 0.000 0.461 684 S N 0.590 116.244 115.700 -0.078 0.000 3.549 684 S HA -0.179 4.230 4.470 -0.102 0.000 0.366 684 S C 1.071 175.645 174.600 -0.042 0.000 1.012 684 S CA 0.788 58.977 58.200 -0.020 0.000 1.141 684 S CB -1.873 61.389 63.200 0.102 0.000 0.910 684 S HN 1.158 nan 8.310 nan 0.000 0.471 685 G N 2.051 110.800 108.800 -0.086 0.000 2.476 685 G HA2 -0.260 3.639 3.960 -0.102 0.000 0.218 685 G HA3 -0.260 3.639 3.960 -0.102 0.000 0.218 685 G C 1.492 176.258 174.900 -0.223 0.000 1.164 685 G CA 1.359 46.427 45.100 -0.053 0.000 0.768 685 G HN 1.125 nan 8.290 nan 0.000 0.560 686 S N 0.865 116.140 115.700 -0.708 0.000 2.453 686 S HA -0.029 4.380 4.470 -0.102 0.000 0.231 686 S C 2.231 176.734 174.600 -0.161 0.000 1.005 686 S CA 1.033 58.641 58.200 -0.986 0.000 0.949 686 S CB -0.409 62.151 63.200 -1.067 0.000 0.774 686 S HN 0.728 nan 8.310 nan 0.000 0.510 687 I N 1.094 121.633 120.570 -0.051 0.000 3.684 687 I HA 0.212 4.321 4.170 -0.102 0.000 0.304 687 I C 0.576 176.791 176.117 0.164 0.000 1.278 687 I CA -0.083 61.268 61.300 0.086 0.000 1.272 687 I CB -0.737 37.321 38.000 0.096 0.000 1.029 687 I HN 0.242 nan 8.210 nan 0.000 0.458 688 T N -1.450 113.194 114.554 0.150 0.000 2.929 688 T HA 0.458 4.746 4.350 -0.102 0.000 0.284 688 T C -1.636 173.197 174.700 0.222 0.000 1.014 688 T CA -1.869 60.336 62.100 0.176 0.000 1.051 688 T CB 1.505 70.439 68.868 0.109 0.000 1.028 688 T HN -0.050 nan 8.240 nan 0.000 0.485 689 P HA 0.037 nan 4.420 nan 0.000 0.237 689 P C 1.539 178.998 177.300 0.264 0.000 1.178 689 P CA 0.276 63.518 63.100 0.237 0.000 0.766 689 P CB -0.281 31.528 31.700 0.182 0.000 0.876 690 V N -4.999 115.053 119.914 0.230 0.000 2.951 690 V HA -0.055 4.004 4.120 -0.102 0.000 0.255 690 V C 2.237 178.458 176.094 0.211 0.000 1.088 690 V CA 0.549 62.970 62.300 0.202 0.000 1.109 690 V CB -1.936 29.939 31.823 0.087 0.000 0.724 690 V HN -0.132 nan 8.190 nan 0.000 0.471 691 F N 2.242 122.226 119.950 0.058 0.000 2.126 691 F HA -0.129 4.337 4.527 -0.102 0.000 0.299 691 F C 2.185 178.136 175.800 0.252 0.000 1.096 691 F CA 2.371 60.414 58.000 0.072 0.000 1.255 691 F CB -0.197 38.745 39.000 -0.096 0.000 0.997 691 F HN 0.284 nan 8.300 nan 0.000 0.479 692 H N -1.684 117.725 119.070 0.566 0.000 2.526 692 H HA 0.147 4.642 4.556 -0.102 0.000 0.274 692 H C 0.172 175.750 175.328 0.417 0.000 0.999 692 H CA -0.038 56.298 56.048 0.480 0.000 1.157 692 H CB -0.090 29.942 29.762 0.450 0.000 1.407 692 H HN 0.100 nan 8.280 nan 0.000 0.568 693 Q N 2.106 122.175 119.800 0.449 0.000 2.314 693 Q HA 0.096 4.374 4.340 -0.102 0.000 0.257 693 Q C -0.560 175.659 176.000 0.365 0.000 0.975 693 Q CA -0.268 55.741 55.803 0.345 0.000 0.933 693 Q CB 0.401 29.317 28.738 0.298 0.000 1.195 693 Q HN 0.364 nan 8.270 nan 0.000 0.426 694 E N 3.539 123.902 120.200 0.272 0.000 2.413 694 E HA 0.169 4.458 4.350 -0.102 0.000 0.263 694 E C -0.459 176.272 176.600 0.219 0.000 1.015 694 E CA 0.428 56.955 56.400 0.212 0.000 0.916 694 E CB 0.723 30.528 29.700 0.176 0.000 0.947 694 E HN 0.604 nan 8.360 nan 0.000 0.440 695 M N 2.341 122.075 119.600 0.224 0.000 2.550 695 M HA 0.414 4.833 4.480 -0.102 0.000 0.292 695 M C -1.125 175.296 176.300 0.200 0.000 1.221 695 M CA -0.684 54.770 55.300 0.256 0.000 0.873 695 M CB 1.801 34.599 32.600 0.330 0.000 1.727 695 M HN 0.243 nan 8.290 nan 0.000 0.459 696 L N 1.588 122.945 121.223 0.223 0.000 2.341 696 L HA 0.518 4.797 4.340 -0.102 0.000 0.278 696 L C -0.590 176.379 176.870 0.166 0.000 1.005 696 L CA -0.455 54.519 54.840 0.222 0.000 0.818 696 L CB 1.804 44.055 42.059 0.319 0.000 1.259 696 L HN 0.699 nan 8.230 nan 0.000 0.418 697 N N 2.868 121.652 118.700 0.141 0.000 2.424 697 N HA 0.544 5.223 4.740 -0.102 0.000 0.271 697 N C -1.712 173.877 175.510 0.131 0.000 0.985 697 N CA -0.402 52.664 53.050 0.026 0.000 0.921 697 N CB 1.172 39.676 38.487 0.030 0.000 1.149 697 N HN 0.492 nan 8.380 nan 0.000 0.492 698 Y N 0.209 120.526 120.300 0.028 0.000 2.656 698 Y HA 0.492 4.981 4.550 -0.101 0.000 0.334 698 Y C -1.326 174.581 175.900 0.011 0.000 1.179 698 Y CA -1.375 56.739 58.100 0.023 0.000 1.050 698 Y CB 0.809 39.295 38.460 0.045 0.000 1.308 698 Y HN 0.174 nan 8.280 nan 0.000 0.456 699 R N 2.487 123.103 120.500 0.193 0.000 2.295 699 R HA 0.629 4.908 4.340 -0.102 0.000 0.324 699 R C -1.385 174.991 176.300 0.126 0.000 0.968 699 R CA -0.664 55.487 56.100 0.086 0.000 0.837 699 R CB 1.546 31.878 30.300 0.054 0.000 1.133 699 R HN 0.692 nan 8.270 nan 0.000 0.450 700 L N 1.901 123.169 121.223 0.075 0.000 2.330 700 L HA 0.514 4.793 4.340 -0.102 0.000 0.271 700 L C 0.596 177.483 176.870 0.028 0.000 1.013 700 L CA -0.873 54.011 54.840 0.073 0.000 0.816 700 L CB 2.161 44.262 42.059 0.069 0.000 1.287 700 L HN 0.656 nan 8.230 nan 0.000 0.435 701 T N -0.981 113.597 114.554 0.040 0.000 2.918 701 T HA 0.595 4.884 4.350 -0.102 0.000 0.286 701 T C -2.641 172.102 174.700 0.072 0.000 1.026 701 T CA -2.221 59.896 62.100 0.028 0.000 1.031 701 T CB 1.629 70.518 68.868 0.034 0.000 1.046 701 T HN 0.191 nan 8.240 nan 0.000 0.479 702 P HA 0.330 nan 4.420 nan 0.000 0.269 702 P C -0.577 176.636 177.300 -0.144 0.000 1.215 702 P CA -0.244 62.819 63.100 -0.061 0.000 0.780 702 P CB 0.499 32.148 31.700 -0.085 0.000 0.898 703 S N 0.152 115.720 115.700 -0.221 0.000 2.579 703 S HA 0.653 5.062 4.470 -0.102 0.000 0.272 703 S C -1.248 173.146 174.600 -0.343 0.000 1.141 703 S CA -0.835 57.228 58.200 -0.228 0.000 0.843 703 S CB 0.730 63.885 63.200 -0.074 0.000 1.122 703 S HN 0.130 nan 8.310 nan 0.000 0.468 704 F N 1.340 121.280 119.950 -0.018 0.000 2.408 704 F HA 0.577 5.043 4.527 -0.103 0.000 0.344 704 F C 0.820 176.637 175.800 0.029 0.000 1.112 704 F CA -0.316 57.691 58.000 0.013 0.000 1.096 704 F CB 1.270 40.263 39.000 -0.013 0.000 1.129 704 F HN 0.471 nan 8.300 nan 0.000 0.486 705 E N 2.449 122.789 120.200 0.233 0.000 2.266 705 E HA 0.112 4.401 4.350 -0.102 0.000 0.268 705 E C -1.324 175.375 176.600 0.164 0.000 0.879 705 E CA -1.024 55.471 56.400 0.158 0.000 0.762 705 E CB 2.415 32.173 29.700 0.097 0.000 1.199 705 E HN 0.591 nan 8.360 nan 0.000 0.422 706 Y N 2.666 122.992 120.300 0.044 0.000 2.597 706 Y HA 0.020 4.510 4.550 -0.100 0.000 0.336 706 Y C 0.015 175.915 175.900 0.000 0.000 1.216 706 Y CA 0.309 58.422 58.100 0.022 0.000 1.463 706 Y CB 0.610 39.075 38.460 0.009 0.000 1.303 706 Y HN 0.370 nan 8.280 nan 0.000 0.576 707 Q N 6.969 126.219 119.800 -0.918 0.000 2.389 707 Q HA 0.612 4.891 4.340 -0.102 0.000 0.277 707 Q C -3.132 172.176 176.000 -1.153 0.000 1.082 707 Q CA -2.565 52.750 55.803 -0.813 0.000 0.810 707 Q CB 2.668 31.196 28.738 -0.350 0.000 1.374 707 Q HN 0.374 nan 8.270 nan 0.000 0.422 708 P HA 0.043 nan 4.420 nan 0.000 0.274 708 P C -0.723 176.235 177.300 -0.570 0.000 1.246 708 P CA -0.153 62.629 63.100 -0.530 0.000 0.795 708 P CB 0.444 32.002 31.700 -0.237 0.000 1.006 709 D N 2.706 122.718 120.400 -0.648 0.000 2.531 709 D HA -0.028 4.551 4.640 -0.102 0.000 0.239 709 D C -1.060 174.559 176.300 -1.135 0.000 1.144 709 D CA -0.677 52.644 54.000 -1.131 0.000 0.869 709 D CB 0.027 39.756 40.800 -1.786 0.000 1.160 709 D HN 0.301 nan 8.370 nan 0.000 0.484 710 P HA -0.120 nan 4.420 nan 0.000 0.223 710 P C 1.338 178.105 177.300 -0.888 0.000 1.151 710 P CA 0.842 63.354 63.100 -0.981 0.000 0.787 710 P CB -0.110 30.763 31.700 -1.378 0.000 0.788 711 W N 0.528 121.378 121.300 -0.750 0.000 2.611 711 W HA 0.080 4.676 4.660 -0.106 0.000 0.251 711 W C 1.186 177.673 176.519 -0.054 0.000 1.265 711 W CA 0.265 57.422 57.345 -0.312 0.000 1.295 711 W CB -2.072 27.392 29.460 0.006 0.000 1.129 711 W HN -0.170 nan 8.180 nan 0.000 0.630 712 N N 0.319 118.882 118.700 -0.228 0.000 2.463 712 N HA -0.019 4.660 4.740 -0.102 0.000 0.181 712 N C 1.002 176.475 175.510 -0.063 0.000 1.078 712 N CA 1.637 54.633 53.050 -0.090 0.000 0.902 712 N CB -0.074 38.305 38.487 -0.180 0.000 0.970 712 N HN 0.279 nan 8.380 nan 0.000 0.451 713 T N -1.492 112.997 114.554 -0.109 0.000 3.058 713 T HA 0.012 4.301 4.350 -0.102 0.000 0.247 713 T C 0.353 175.040 174.700 -0.021 0.000 0.987 713 T CA -0.217 61.838 62.100 -0.075 0.000 1.062 713 T CB 0.181 68.973 68.868 -0.126 0.000 1.048 713 T HN 0.177 nan 8.240 nan 0.000 0.468 714 H N 2.810 121.805 119.070 -0.125 0.000 3.001 714 H HA 0.306 4.804 4.556 -0.098 0.000 0.334 714 H C -0.354 174.946 175.328 -0.047 0.000 1.034 714 H CA 0.010 55.994 56.048 -0.106 0.000 1.420 714 H CB 0.418 30.120 29.762 -0.100 0.000 1.405 714 H HN 0.063 nan 8.280 nan 0.000 0.593 715 V N 3.435 123.004 119.914 -0.576 0.000 2.357 715 V HA 0.298 4.357 4.120 -0.102 0.000 0.284 715 V C -0.285 175.559 176.094 -0.416 0.000 1.018 715 V CA -1.165 60.962 62.300 -0.289 0.000 0.841 715 V CB 0.104 31.841 31.823 -0.142 0.000 0.991 715 V HN 0.658 nan 8.190 nan 0.000 0.437 716 W N 0.000 121.249 121.300 -0.085 0.000 2.388 716 W HA 0.000 4.592 4.660 -0.113 0.000 0.303 716 W CA 0.000 57.359 57.345 0.023 0.000 1.226 716 W CB 0.000 29.521 29.460 0.102 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535