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 1m00_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 0.000 176.116 176.300 -0.306 0.000 0.893 299 R CA 0.000 55.971 56.100 -0.215 0.000 0.921 299 R CB 0.000 30.038 30.300 -0.437 0.000 0.687 300 F N 3.523 123.528 119.950 0.092 0.000 2.309 300 F HA 0.429 4.667 4.527 -0.483 0.000 0.366 300 F C 0.034 175.886 175.800 0.087 0.000 1.104 300 F CA -0.560 57.507 58.000 0.111 0.000 1.179 300 F CB 0.900 39.933 39.000 0.055 0.000 1.437 300 F HN -0.088 nan 8.300 nan 0.000 0.528 301 L N 3.682 125.009 121.223 0.174 0.000 2.417 301 L HA 0.326 4.376 4.340 -0.483 0.000 0.268 301 L C 0.192 177.115 176.870 0.089 0.000 1.158 301 L CA -0.296 54.571 54.840 0.044 0.000 0.819 301 L CB 0.686 42.642 42.059 -0.173 0.000 1.112 301 L HN 0.478 nan 8.230 nan 0.000 0.458 302 K N 1.513 121.944 120.400 0.052 0.000 2.203 302 K HA 0.678 4.708 4.320 -0.483 0.000 0.251 302 K C -1.323 175.280 176.600 0.006 0.000 0.944 302 K CA -0.736 55.570 56.287 0.032 0.000 0.829 302 K CB 2.540 35.045 32.500 0.009 0.000 1.125 302 K HN 0.218 nan 8.250 nan 0.000 0.430 303 V N 2.843 122.731 119.914 -0.044 0.000 2.483 303 V HA 0.306 4.136 4.120 -0.483 0.000 0.297 303 V C -0.601 175.423 176.094 -0.117 0.000 1.027 303 V CA -0.830 61.437 62.300 -0.055 0.000 0.855 303 V CB 1.637 33.417 31.823 -0.072 0.000 0.995 303 V HN 0.660 nan 8.190 nan 0.000 0.424 304 K N 4.090 124.439 120.400 -0.086 0.000 2.207 304 K HA 0.431 4.461 4.320 -0.483 0.000 0.255 304 K C -0.541 175.979 176.600 -0.134 0.000 0.941 304 K CA -0.683 55.479 56.287 -0.209 0.000 0.825 304 K CB 1.411 33.653 32.500 -0.430 0.000 1.119 304 K HN 0.703 nan 8.250 nan 0.000 0.430 305 N N 4.069 122.680 118.700 -0.149 0.000 2.437 305 N HA 0.085 4.535 4.740 -0.483 0.000 0.259 305 N C -0.326 175.167 175.510 -0.028 0.000 0.983 305 N CA -0.339 52.727 53.050 0.028 0.000 0.937 305 N CB 0.477 38.985 38.487 0.034 0.000 1.122 305 N HN 0.665 nan 8.380 nan 0.000 0.499 306 W N 2.089 123.469 121.300 0.134 0.000 2.937 306 W HA 0.131 4.501 4.660 -0.484 0.000 0.245 306 W C 1.990 178.565 176.519 0.093 0.000 1.306 306 W CA -0.139 57.278 57.345 0.121 0.000 1.470 306 W CB 0.300 29.854 29.460 0.157 0.000 1.132 306 W HN 0.658 nan 8.180 nan 0.000 0.675 307 E N -0.197 120.139 120.200 0.227 0.000 2.216 307 E HA -0.093 3.967 4.350 -0.483 0.000 0.192 307 E C 1.671 178.284 176.600 0.022 0.000 0.973 307 E CA 1.595 58.021 56.400 0.043 0.000 0.851 307 E CB 0.197 29.849 29.700 -0.079 0.000 0.804 307 E HN 0.200 nan 8.360 nan 0.000 0.477 308 T N -2.991 111.576 114.554 0.022 0.000 3.043 308 T HA 0.144 4.204 4.350 -0.483 0.000 0.272 308 T C 0.345 175.014 174.700 -0.051 0.000 0.990 308 T CA 0.186 62.279 62.100 -0.011 0.000 0.897 308 T CB 0.422 69.288 68.868 -0.004 0.000 1.111 308 T HN 0.022 nan 8.240 nan 0.000 0.529 309 D N 0.284 120.628 120.400 -0.094 0.000 3.006 309 D HA -0.136 4.214 4.640 -0.483 0.000 0.208 309 D C 0.065 176.267 176.300 -0.163 0.000 1.116 309 D CA 0.637 54.538 54.000 -0.165 0.000 0.998 309 D CB -1.596 39.132 40.800 -0.121 0.000 1.124 309 D HN 0.448 nan 8.370 nan 0.000 0.413 310 V N 1.093 120.933 119.914 -0.124 0.000 2.585 310 V HA 0.161 3.991 4.120 -0.483 0.000 0.296 310 V C 0.882 176.881 176.094 -0.157 0.000 1.035 310 V CA 0.012 62.241 62.300 -0.118 0.000 1.084 310 V CB 1.724 33.494 31.823 -0.089 0.000 0.953 310 V HN -0.076 nan 8.190 nan 0.000 0.483 311 V N 6.606 126.430 119.914 -0.150 0.000 2.555 311 V HA 0.541 4.371 4.120 -0.483 0.000 0.302 311 V C -0.178 175.819 176.094 -0.161 0.000 1.038 311 V CA -0.564 61.638 62.300 -0.163 0.000 0.887 311 V CB 1.801 33.538 31.823 -0.142 0.000 0.991 311 V HN 0.621 nan 8.190 nan 0.000 0.434 312 L N 2.969 124.056 121.223 -0.225 0.000 2.354 312 L HA 0.660 4.710 4.340 -0.483 0.000 0.269 312 L C -0.124 176.674 176.870 -0.120 0.000 1.005 312 L CA -0.468 54.208 54.840 -0.273 0.000 0.819 312 L CB 2.508 44.110 42.059 -0.762 0.000 1.311 312 L HN 0.533 nan 8.230 nan 0.000 0.423 313 T N 0.314 114.912 114.554 0.072 0.000 2.794 313 T HA 0.224 4.284 4.350 -0.483 0.000 0.280 313 T C -0.737 174.195 174.700 0.386 0.000 0.987 313 T CA -0.411 61.802 62.100 0.188 0.000 0.993 313 T CB 1.471 70.429 68.868 0.150 0.000 0.939 313 T HN 0.427 nan 8.240 nan 0.000 0.449 314 D N 1.804 122.433 120.400 0.382 0.000 2.256 314 D HA 0.310 4.660 4.640 -0.483 0.000 0.240 314 D C 0.653 177.150 176.300 0.328 0.000 1.062 314 D CA -0.374 53.852 54.000 0.376 0.000 0.832 314 D CB 1.683 42.702 40.800 0.364 0.000 1.135 314 D HN 0.648 nan 8.370 nan 0.000 0.484 315 T N 0.709 115.378 114.554 0.191 0.000 2.969 315 T HA 0.066 4.126 4.350 -0.483 0.000 0.258 315 T C 2.000 176.595 174.700 -0.176 0.000 0.962 315 T CA -0.287 61.821 62.100 0.013 0.000 0.903 315 T CB -0.004 68.916 68.868 0.087 0.000 1.177 315 T HN 0.326 nan 8.240 nan 0.000 0.511 316 L N 2.350 123.524 121.223 -0.082 0.000 2.127 316 L HA -0.145 3.905 4.340 -0.483 0.000 0.211 316 L C 3.012 179.714 176.870 -0.279 0.000 1.089 316 L CA 1.987 56.760 54.840 -0.112 0.000 0.757 316 L CB -0.456 41.607 42.059 0.006 0.000 0.899 316 L HN 0.578 nan 8.230 nan 0.000 0.434 317 H N -0.585 118.080 119.070 -0.674 0.000 2.489 317 H HA -0.167 4.099 4.556 -0.483 0.000 0.293 317 H C 1.911 176.943 175.328 -0.493 0.000 1.066 317 H CA 0.871 56.258 56.048 -1.100 0.000 1.305 317 H CB -0.781 28.245 29.762 -1.226 0.000 1.386 317 H HN 0.395 nan 8.280 nan 0.000 0.551 318 L N 0.491 121.150 121.223 -0.940 0.000 2.633 318 L HA -0.047 4.003 4.340 -0.483 0.000 0.235 318 L C 1.577 178.252 176.870 -0.325 0.000 1.163 318 L CA 0.914 55.369 54.840 -0.642 0.000 0.859 318 L CB -0.097 41.580 42.059 -0.636 0.000 0.973 318 L HN 0.218 nan 8.230 nan 0.000 0.451 319 K N -1.132 119.119 120.400 -0.248 0.000 2.358 319 K HA 0.116 4.146 4.320 -0.483 0.000 0.200 319 K C 0.858 177.420 176.600 -0.063 0.000 1.030 319 K CA -0.151 56.061 56.287 -0.125 0.000 1.097 319 K CB 0.762 33.208 32.500 -0.091 0.000 0.862 319 K HN 0.029 nan 8.250 nan 0.000 0.534 320 S N 0.287 115.942 115.700 -0.075 0.000 2.573 320 S HA 0.001 4.181 4.470 -0.483 0.000 0.277 320 S C 0.971 175.572 174.600 0.002 0.000 1.346 320 S CA 0.402 58.612 58.200 0.015 0.000 1.034 320 S CB 0.994 64.213 63.200 0.033 0.000 0.879 320 S HN 0.234 nan 8.310 nan 0.000 0.528 321 T N 3.252 117.822 114.554 0.028 0.000 3.105 321 T HA 0.322 4.382 4.350 -0.483 0.000 0.257 321 T C 0.353 175.067 174.700 0.024 0.000 0.949 321 T CA -0.206 61.904 62.100 0.016 0.000 0.959 321 T CB -0.291 68.586 68.868 0.015 0.000 1.205 321 T HN 0.538 nan 8.240 nan 0.000 0.496 322 L N 2.282 123.525 121.223 0.034 0.000 2.466 322 L HA 0.468 4.518 4.340 -0.483 0.000 0.257 322 L C 0.496 177.391 176.870 0.040 0.000 1.189 322 L CA -0.525 54.334 54.840 0.032 0.000 0.813 322 L CB 0.517 42.593 42.059 0.028 0.000 1.118 322 L HN 0.280 nan 8.230 nan 0.000 0.471 323 E N -0.619 119.603 120.200 0.036 0.000 2.312 323 E HA 0.129 4.189 4.350 -0.483 0.000 0.259 323 E C 0.327 176.954 176.600 0.046 0.000 1.122 323 E CA 0.089 56.513 56.400 0.039 0.000 0.922 323 E CB 1.098 30.817 29.700 0.032 0.000 1.109 323 E HN 0.722 nan 8.360 nan 0.000 0.442 324 T N -2.708 111.875 114.554 0.048 0.000 2.990 324 T HA 0.297 4.357 4.350 -0.483 0.000 0.249 324 T C 1.296 176.023 174.700 0.044 0.000 1.039 324 T CA 0.409 62.539 62.100 0.051 0.000 1.036 324 T CB 0.478 69.382 68.868 0.060 0.000 0.994 324 T HN 0.742 nan 8.240 nan 0.000 0.489 325 G N 0.528 109.352 108.800 0.040 0.000 2.284 325 G HA2 -0.212 3.458 3.960 -0.483 0.000 0.216 325 G HA3 -0.212 3.458 3.960 -0.483 0.000 0.216 325 G C 0.305 175.228 174.900 0.037 0.000 1.009 325 G CA -0.245 44.878 45.100 0.038 0.000 0.625 325 G HN 0.742 nan 8.290 nan 0.000 0.501 326 C N 1.705 121.027 119.300 0.037 0.000 2.422 326 C HA 0.883 5.053 4.460 -0.483 0.000 0.364 326 C C 1.016 176.025 174.990 0.031 0.000 1.251 326 C CA 0.623 59.660 59.018 0.033 0.000 2.441 326 C CB 0.896 28.653 27.740 0.028 0.000 2.393 326 C HN 1.069 nan 8.230 nan 0.000 0.606 327 T N -1.826 112.745 114.554 0.028 0.000 2.812 327 T HA 0.380 4.440 4.350 -0.483 0.000 0.294 327 T C 0.209 174.901 174.700 -0.014 0.000 1.159 327 T CA -0.521 61.595 62.100 0.027 0.000 1.008 327 T CB 1.093 70.002 68.868 0.068 0.000 1.289 327 T HN 0.548 nan 8.240 nan 0.000 0.514 328 E N -0.366 119.793 120.200 -0.068 0.000 2.333 328 E HA -0.071 3.989 4.350 -0.483 0.000 0.198 328 E C 1.381 177.787 176.600 -0.325 0.000 1.007 328 E CA 1.105 57.384 56.400 -0.202 0.000 0.845 328 E CB -0.138 29.390 29.700 -0.286 0.000 0.766 328 E HN 0.564 nan 8.360 nan 0.000 0.507 329 H N -1.262 117.811 119.070 0.005 0.000 2.622 329 H HA 0.367 4.633 4.556 -0.483 0.000 0.269 329 H C 0.111 175.441 175.328 0.003 0.000 0.977 329 H CA 0.228 56.278 56.048 0.003 0.000 1.179 329 H CB 1.051 30.816 29.762 0.004 0.000 1.458 329 H HN 0.099 nan 8.280 nan 0.000 0.531 330 I N 0.420 121.039 120.570 0.081 0.000 2.710 330 I HA 0.160 4.040 4.170 -0.483 0.000 0.290 330 I C -1.272 174.863 176.117 0.031 0.000 1.318 330 I CA -0.667 60.666 61.300 0.055 0.000 1.045 330 I CB 2.040 40.077 38.000 0.062 0.000 1.307 330 I HN -0.017 nan 8.210 nan 0.000 0.424 331 C N 7.868 127.180 119.300 0.020 0.000 2.295 331 C HA 0.555 4.725 4.460 -0.483 0.000 0.331 331 C C 0.752 175.756 174.990 0.024 0.000 1.280 331 C CA -0.479 58.548 59.018 0.016 0.000 1.746 331 C CB 0.471 28.211 27.740 0.000 0.000 2.328 331 C HN 0.830 nan 8.230 nan 0.000 0.521 332 M N 4.932 124.551 119.600 0.032 0.000 2.673 332 M HA 0.194 4.384 4.480 -0.483 0.000 0.334 332 M C 1.779 178.110 176.300 0.051 0.000 1.211 332 M CA 0.013 55.337 55.300 0.040 0.000 0.962 332 M CB 0.065 32.689 32.600 0.040 0.000 1.343 332 M HN 0.995 nan 8.290 nan 0.000 0.511 333 G N 1.251 110.080 108.800 0.048 0.000 2.516 333 G HA2 -0.210 3.460 3.960 -0.483 0.000 0.221 333 G HA3 -0.210 3.460 3.960 -0.483 0.000 0.221 333 G C 1.376 176.337 174.900 0.102 0.000 1.107 333 G CA 1.502 46.642 45.100 0.067 0.000 0.747 333 G HN 0.586 nan 8.290 nan 0.000 0.567 334 S N -0.590 115.165 115.700 0.092 0.000 2.554 334 S HA 0.384 4.564 4.470 -0.483 0.000 0.226 334 S C 0.540 175.211 174.600 0.118 0.000 0.980 334 S CA -0.649 57.622 58.200 0.119 0.000 0.939 334 S CB 0.228 63.482 63.200 0.091 0.000 0.832 334 S HN -0.010 nan 8.310 nan 0.000 0.486 335 I N 2.828 123.456 120.570 0.097 0.000 2.441 335 I HA 0.230 4.110 4.170 -0.483 0.000 0.287 335 I C 1.698 177.876 176.117 0.101 0.000 1.049 335 I CA -0.191 61.158 61.300 0.081 0.000 1.381 335 I CB 0.379 38.411 38.000 0.054 0.000 1.409 335 I HN 0.278 nan 8.210 nan 0.000 0.523 336 M N 5.733 125.392 119.600 0.098 0.000 2.159 336 M HA -0.070 4.120 4.480 -0.483 0.000 0.263 336 M C 0.387 176.672 176.300 -0.024 0.000 1.063 336 M CA 1.756 57.118 55.300 0.103 0.000 1.110 336 M CB -0.140 32.509 32.600 0.082 0.000 1.374 336 M HN 0.395 nan 8.290 nan 0.000 0.411 337 L N 0.445 121.638 121.223 -0.049 0.000 2.488 337 L HA 0.362 4.412 4.340 -0.483 0.000 0.250 337 L C -2.226 174.642 176.870 -0.003 0.000 1.280 337 L CA -1.548 53.245 54.840 -0.078 0.000 0.929 337 L CB 0.251 42.213 42.059 -0.161 0.000 1.200 337 L HN -0.010 nan 8.230 nan 0.000 0.495 351 K N 0.984 121.409 120.400 0.041 0.000 2.097 351 K HA -0.119 3.911 4.320 -0.483 0.000 0.206 351 K C 1.317 177.958 176.600 0.070 0.000 1.049 351 K CA 1.379 57.698 56.287 0.054 0.000 0.933 351 K CB 0.077 32.597 32.500 0.034 0.000 0.717 351 K HN 0.531 nan 8.250 nan 0.000 0.442 352 D N 1.004 121.436 120.400 0.053 0.000 2.144 352 D HA -0.142 4.208 4.640 -0.483 0.000 0.200 352 D C 1.983 178.327 176.300 0.072 0.000 0.978 352 D CA 1.222 55.258 54.000 0.061 0.000 0.833 352 D CB 0.085 40.908 40.800 0.039 0.000 0.961 352 D HN 0.344 nan 8.370 nan 0.000 0.470 353 Q N 0.027 119.861 119.800 0.056 0.000 2.123 353 Q HA -0.093 3.957 4.340 -0.483 0.000 0.199 353 Q C 2.204 178.237 176.000 0.055 0.000 0.966 353 Q CA 0.436 56.267 55.803 0.048 0.000 0.845 353 Q CB -0.002 28.757 28.738 0.035 0.000 0.907 353 Q HN 0.143 nan 8.270 nan 0.000 0.439 354 L N 0.236 121.502 121.223 0.071 0.000 1.976 354 L HA -0.150 3.900 4.340 -0.483 0.000 0.209 354 L C 2.081 178.985 176.870 0.057 0.000 1.071 354 L CA 1.679 56.565 54.840 0.078 0.000 0.746 354 L CB -0.809 41.313 42.059 0.104 0.000 0.890 354 L HN 0.132 nan 8.230 nan 0.000 0.432 355 F N 1.698 121.630 119.950 -0.029 0.000 2.120 355 F HA -0.156 4.081 4.527 -0.484 0.000 0.300 355 F C -0.541 175.246 175.800 -0.022 0.000 1.095 355 F CA 2.067 60.031 58.000 -0.061 0.000 1.249 355 F CB -1.686 37.278 39.000 -0.061 0.000 0.995 355 F HN 0.220 nan 8.300 nan 0.000 0.480 356 P HA -0.207 nan 4.420 nan 0.000 0.215 356 P C 2.118 179.332 177.300 -0.143 0.000 1.153 356 P CA 1.833 64.867 63.100 -0.111 0.000 0.853 356 P CB -0.278 31.431 31.700 0.015 0.000 0.788 357 L N -0.482 120.694 121.223 -0.078 0.000 2.046 357 L HA -0.136 3.914 4.340 -0.483 0.000 0.208 357 L C 2.868 179.728 176.870 -0.016 0.000 1.077 357 L CA 1.655 56.483 54.840 -0.021 0.000 0.747 357 L CB -1.366 40.701 42.059 0.014 0.000 0.896 357 L HN -0.055 nan 8.230 nan 0.000 0.432 358 A N 0.138 122.882 122.820 -0.126 0.000 1.902 358 A HA -0.260 3.770 4.320 -0.483 0.000 0.217 358 A C 2.422 179.908 177.584 -0.164 0.000 1.181 358 A CA 2.036 53.997 52.037 -0.128 0.000 0.623 358 A CB -0.452 18.258 19.000 -0.484 0.000 0.818 358 A HN 0.342 nan 8.150 nan 0.000 0.443 359 K N -0.137 120.000 120.400 -0.438 0.000 2.025 359 K HA -0.214 3.816 4.320 -0.483 0.000 0.207 359 K C 2.119 178.694 176.600 -0.042 0.000 1.049 359 K CA 1.659 57.762 56.287 -0.307 0.000 0.933 359 K CB -0.212 32.033 32.500 -0.426 0.000 0.714 359 K HN 0.651 nan 8.250 nan 0.000 0.438 360 E N -0.160 120.034 120.200 -0.010 0.000 2.058 360 E HA -0.252 3.808 4.350 -0.483 0.000 0.194 360 E C 1.902 178.575 176.600 0.121 0.000 0.997 360 E CA 1.433 57.870 56.400 0.062 0.000 0.801 360 E CB -0.321 29.415 29.700 0.059 0.000 0.746 360 E HN 0.350 nan 8.360 nan 0.000 0.450 361 F N 1.425 121.391 119.950 0.028 0.000 2.051 361 F HA -0.142 4.096 4.527 -0.482 0.000 0.296 361 F C 2.020 177.884 175.800 0.107 0.000 1.122 361 F CA 1.670 59.717 58.000 0.078 0.000 1.201 361 F CB -0.545 38.508 39.000 0.089 0.000 0.978 361 F HN 0.016 nan 8.300 nan 0.000 0.472 362 L N 0.109 121.283 121.223 -0.081 0.000 2.081 362 L HA -0.265 3.785 4.340 -0.483 0.000 0.212 362 L C 2.168 179.015 176.870 -0.038 0.000 1.080 362 L CA 1.540 56.340 54.840 -0.066 0.000 0.754 362 L CB -0.943 41.198 42.059 0.137 0.000 0.893 362 L HN 0.149 nan 8.230 nan 0.000 0.433 363 D N -0.145 120.273 120.400 0.031 0.000 2.084 363 D HA -0.226 4.124 4.640 -0.483 0.000 0.194 363 D C 2.302 178.613 176.300 0.019 0.000 0.990 363 D CA 1.617 55.710 54.000 0.155 0.000 0.826 363 D CB -0.234 40.741 40.800 0.290 0.000 0.971 363 D HN 0.538 nan 8.370 nan 0.000 0.453 364 Q N -0.678 119.069 119.800 -0.089 0.000 2.167 364 Q HA -0.202 3.848 4.340 -0.483 0.000 0.202 364 Q C 2.146 177.946 176.000 -0.333 0.000 0.970 364 Q CA 0.945 56.655 55.803 -0.155 0.000 0.855 364 Q CB -0.640 28.069 28.738 -0.048 0.000 0.911 364 Q HN 0.383 nan 8.270 nan 0.000 0.438 365 Y N 0.838 120.710 120.300 -0.714 0.000 2.145 365 Y HA -0.245 4.016 4.550 -0.482 0.000 0.286 365 Y C 1.543 176.972 175.900 -0.785 0.000 1.145 365 Y CA 1.446 58.860 58.100 -1.143 0.000 1.148 365 Y CB -0.510 37.184 38.460 -1.276 0.000 0.981 365 Y HN 0.066 nan 8.280 nan 0.000 0.507 366 Y N -0.745 119.160 120.300 -0.658 0.000 2.293 366 Y HA -0.178 4.082 4.550 -0.483 0.000 0.291 366 Y C 3.071 178.758 175.900 -0.355 0.000 1.137 366 Y CA 1.752 59.497 58.100 -0.592 0.000 1.202 366 Y CB -0.787 37.288 38.460 -0.642 0.000 0.990 366 Y HN 0.201 nan 8.280 nan 0.000 0.537 367 S N -0.620 115.000 115.700 -0.133 0.000 2.383 367 S HA -0.176 4.004 4.470 -0.483 0.000 0.227 367 S C 2.294 176.775 174.600 -0.199 0.000 1.026 367 S CA 1.394 59.517 58.200 -0.128 0.000 0.981 367 S CB -0.540 62.483 63.200 -0.294 0.000 0.818 367 S HN 0.600 nan 8.310 nan 0.000 0.472 368 S N 1.889 117.404 115.700 -0.307 0.000 2.423 368 S HA -0.002 4.178 4.470 -0.483 0.000 0.231 368 S C 1.652 176.092 174.600 -0.267 0.000 1.014 368 S CA 0.932 58.995 58.200 -0.229 0.000 0.965 368 S CB -0.872 62.213 63.200 -0.192 0.000 0.785 368 S HN 0.797 nan 8.310 nan 0.000 0.495 369 I N -2.168 118.131 120.570 -0.450 0.000 3.861 369 I HA 0.419 4.299 4.170 -0.483 0.000 0.329 369 I C -0.003 175.989 176.117 -0.209 0.000 1.321 369 I CA -0.500 60.575 61.300 -0.376 0.000 1.126 369 I CB -0.608 37.028 38.000 -0.606 0.000 1.018 369 I HN 0.016 nan 8.210 nan 0.000 0.407 370 K N 1.628 121.945 120.400 -0.139 0.000 3.117 370 K HA -0.126 3.904 4.320 -0.483 0.000 0.269 370 K C -0.015 176.588 176.600 0.004 0.000 1.098 370 K CA 0.437 56.698 56.287 -0.044 0.000 0.785 370 K CB -1.026 31.451 32.500 -0.038 0.000 1.242 370 K HN 0.452 nan 8.250 nan 0.000 0.491 371 R N 0.251 120.770 120.500 0.030 0.000 2.698 371 R HA 0.143 4.193 4.340 -0.483 0.000 0.422 371 R C -0.498 175.941 176.300 0.231 0.000 1.073 371 R CA -0.420 55.753 56.100 0.122 0.000 1.054 371 R CB 0.040 30.427 30.300 0.145 0.000 1.373 371 R HN 0.097 nan 8.270 nan 0.000 0.593 372 F N 1.488 121.479 119.950 0.069 0.000 2.504 372 F HA 0.291 4.528 4.527 -0.484 0.000 0.369 372 F C 1.390 177.303 175.800 0.188 0.000 1.082 372 F CA 1.034 59.118 58.000 0.140 0.000 1.216 372 F CB 0.712 39.742 39.000 0.050 0.000 1.108 372 F HN 0.598 nan 8.300 nan 0.000 0.554 373 G N 3.473 112.074 108.800 -0.332 0.000 2.153 373 G HA2 -0.263 3.407 3.960 -0.483 0.000 0.252 373 G HA3 -0.263 3.407 3.960 -0.483 0.000 0.252 373 G C 0.259 175.025 174.900 -0.223 0.000 0.994 373 G CA 0.409 45.230 45.100 -0.466 0.000 0.698 373 G HN 1.141 nan 8.290 nan 0.000 0.521 374 S N -1.155 114.491 115.700 -0.090 0.000 2.681 374 S HA 0.588 4.769 4.470 -0.483 0.000 0.270 374 S C 1.419 175.957 174.600 -0.103 0.000 1.209 374 S CA 0.410 58.580 58.200 -0.049 0.000 0.988 374 S CB 1.824 65.049 63.200 0.042 0.000 1.006 374 S HN 0.419 nan 8.310 nan 0.000 0.558 375 K N 0.340 120.699 120.400 -0.068 0.000 2.057 375 K HA -0.065 3.965 4.320 -0.483 0.000 0.206 375 K C 2.287 178.841 176.600 -0.076 0.000 1.050 375 K CA 1.232 57.471 56.287 -0.079 0.000 0.935 375 K CB -0.944 31.530 32.500 -0.045 0.000 0.715 375 K HN 0.742 nan 8.250 nan 0.000 0.439 376 A N 0.855 123.665 122.820 -0.016 0.000 1.892 376 A HA -0.272 3.758 4.320 -0.483 0.000 0.218 376 A C 2.050 179.545 177.584 -0.149 0.000 1.188 376 A CA 2.013 54.069 52.037 0.032 0.000 0.631 376 A CB -1.125 17.986 19.000 0.185 0.000 0.822 376 A HN 0.672 nan 8.150 nan 0.000 0.447 377 H N -1.172 117.566 119.070 -0.553 0.000 2.267 377 H HA -0.171 4.095 4.556 -0.483 0.000 0.297 377 H C 2.157 177.112 175.328 -0.621 0.000 1.080 377 H CA 1.730 57.038 56.048 -1.233 0.000 1.278 377 H CB -0.126 29.101 29.762 -0.891 0.000 1.365 377 H HN 0.346 nan 8.280 nan 0.000 0.489 378 M N 0.969 120.317 119.600 -0.420 0.000 2.106 378 M HA -0.179 4.011 4.480 -0.483 0.000 0.259 378 M C 1.795 177.987 176.300 -0.180 0.000 1.068 378 M CA 1.252 56.341 55.300 -0.350 0.000 1.100 378 M CB -0.858 31.570 32.600 -0.287 0.000 1.351 378 M HN 0.393 nan 8.290 nan 0.000 0.404 379 D N -0.073 120.250 120.400 -0.129 0.000 2.092 379 D HA -0.182 4.168 4.640 -0.483 0.000 0.193 379 D C 2.075 178.361 176.300 -0.023 0.000 0.994 379 D CA 1.420 55.386 54.000 -0.058 0.000 0.828 379 D CB -0.398 40.387 40.800 -0.026 0.000 0.963 379 D HN 0.179 nan 8.370 nan 0.000 0.450 380 R N 0.751 121.242 120.500 -0.015 0.000 2.091 380 R HA -0.108 3.942 4.340 -0.483 0.000 0.238 380 R C 2.168 178.509 176.300 0.067 0.000 1.136 380 R CA 0.793 56.929 56.100 0.061 0.000 0.959 380 R CB -1.030 29.351 30.300 0.136 0.000 0.856 380 R HN 0.171 nan 8.270 nan 0.000 0.437 381 L N 0.762 122.003 121.223 0.029 0.000 2.042 381 L HA -0.119 3.931 4.340 -0.483 0.000 0.210 381 L C 2.022 178.974 176.870 0.138 0.000 1.076 381 L CA 2.240 57.137 54.840 0.094 0.000 0.749 381 L CB -0.755 41.325 42.059 0.034 0.000 0.893 381 L HN 0.310 nan 8.230 nan 0.000 0.432 382 E N -0.307 119.916 120.200 0.039 0.000 2.107 382 E HA -0.234 3.826 4.350 -0.483 0.000 0.191 382 E C 2.127 178.731 176.600 0.007 0.000 0.982 382 E CA 1.386 57.785 56.400 -0.001 0.000 0.809 382 E CB -0.188 29.489 29.700 -0.039 0.000 0.756 382 E HN 0.654 nan 8.360 nan 0.000 0.459 383 E N -0.337 119.882 120.200 0.031 0.000 2.031 383 E HA -0.170 3.890 4.350 -0.483 0.000 0.193 383 E C 1.952 178.587 176.600 0.058 0.000 0.994 383 E CA 1.729 58.155 56.400 0.043 0.000 0.800 383 E CB -0.036 29.702 29.700 0.063 0.000 0.752 383 E HN 0.185 nan 8.360 nan 0.000 0.447 384 V N 2.318 122.281 119.914 0.082 0.000 2.343 384 V HA -0.271 3.559 4.120 -0.483 0.000 0.247 384 V C 2.549 178.673 176.094 0.051 0.000 1.051 384 V CA 1.903 64.230 62.300 0.045 0.000 1.036 384 V CB -0.919 30.869 31.823 -0.057 0.000 0.654 384 V HN 0.438 nan 8.190 nan 0.000 0.451 385 N N 0.634 119.410 118.700 0.127 0.000 2.018 385 N HA -0.231 4.220 4.740 -0.483 0.000 0.196 385 N C 1.912 177.340 175.510 -0.137 0.000 1.043 385 N CA 1.709 54.705 53.050 -0.091 0.000 0.856 385 N CB -0.160 38.129 38.487 -0.330 0.000 1.042 385 N HN 0.267 nan 8.380 nan 0.000 0.423 386 K N 1.269 121.617 120.400 -0.085 0.000 2.063 386 K HA -0.136 3.894 4.320 -0.483 0.000 0.208 386 K C 1.947 178.534 176.600 -0.022 0.000 1.048 386 K CA 0.801 57.050 56.287 -0.064 0.000 0.928 386 K CB -0.552 31.924 32.500 -0.040 0.000 0.713 386 K HN 0.479 nan 8.250 nan 0.000 0.442 387 E N 0.534 120.743 120.200 0.015 0.000 2.118 387 E HA -0.164 3.896 4.350 -0.483 0.000 0.195 387 E C 2.025 178.659 176.600 0.058 0.000 0.992 387 E CA 1.008 57.440 56.400 0.053 0.000 0.804 387 E CB -0.013 29.750 29.700 0.106 0.000 0.741 387 E HN 0.245 nan 8.360 nan 0.000 0.458 388 I N 0.634 121.230 120.570 0.044 0.000 2.202 388 I HA -0.229 3.651 4.170 -0.483 0.000 0.242 388 I C 2.351 178.481 176.117 0.021 0.000 1.091 388 I CA 1.154 62.488 61.300 0.055 0.000 1.368 388 I CB -0.345 37.694 38.000 0.066 0.000 1.058 388 I HN 0.130 nan 8.210 nan 0.000 0.410 389 E N 0.228 120.414 120.200 -0.022 0.000 2.130 389 E HA -0.248 3.812 4.350 -0.483 0.000 0.196 389 E C 2.275 178.867 176.600 -0.014 0.000 0.998 389 E CA 1.770 58.148 56.400 -0.036 0.000 0.806 389 E CB -0.056 29.600 29.700 -0.073 0.000 0.738 389 E HN 0.327 nan 8.360 nan 0.000 0.459 390 S N -0.589 115.108 115.700 -0.004 0.000 2.387 390 S HA -0.071 4.109 4.470 -0.483 0.000 0.221 390 S C 2.038 176.648 174.600 0.016 0.000 1.041 390 S CA 1.406 59.608 58.200 0.004 0.000 0.959 390 S CB 0.042 63.245 63.200 0.005 0.000 0.843 390 S HN 0.405 nan 8.310 nan 0.000 0.488 391 T N -0.886 113.687 114.554 0.031 0.000 3.069 391 T HA 0.209 4.269 4.350 -0.483 0.000 0.252 391 T C 0.938 175.663 174.700 0.042 0.000 1.053 391 T CA 1.095 63.218 62.100 0.038 0.000 0.964 391 T CB -0.198 68.702 68.868 0.054 0.000 1.005 391 T HN 1.016 nan 8.240 nan 0.000 0.532 392 S N -1.118 114.608 115.700 0.044 0.000 3.380 392 S HA -0.203 3.977 4.470 -0.483 0.000 0.300 392 S C 0.312 174.958 174.600 0.077 0.000 1.255 392 S CA 1.400 59.629 58.200 0.048 0.000 0.963 392 S CB -2.800 60.419 63.200 0.030 0.000 1.106 392 S HN 1.301 nan 8.310 nan 0.000 0.629 393 T N -0.714 113.910 114.554 0.117 0.000 2.674 393 T HA 0.579 4.639 4.350 -0.483 0.000 0.298 393 T C -1.568 173.322 174.700 0.317 0.000 1.775 393 T CA 0.005 62.222 62.100 0.196 0.000 0.960 393 T CB 0.605 69.526 68.868 0.088 0.000 1.976 393 T HN 1.618 nan 8.240 nan 0.000 0.459 394 Y N -0.786 119.523 120.300 0.014 0.000 2.871 394 Y HA 0.825 5.087 4.550 -0.481 0.000 0.331 394 Y C -1.832 174.083 175.900 0.024 0.000 1.378 394 Y CA -1.304 56.815 58.100 0.032 0.000 1.079 394 Y CB 0.885 39.382 38.460 0.062 0.000 1.441 394 Y HN 0.488 nan 8.280 nan 0.000 0.446 395 Q N 1.929 121.716 119.800 -0.021 0.000 2.356 395 Q HA 0.507 4.557 4.340 -0.483 0.000 0.270 395 Q C -1.171 174.790 176.000 -0.065 0.000 1.058 395 Q CA -0.815 54.922 55.803 -0.110 0.000 0.802 395 Q CB 3.150 31.887 28.738 -0.002 0.000 1.303 395 Q HN 0.744 nan 8.270 nan 0.000 0.444 396 L N 1.714 122.872 121.223 -0.108 0.000 2.395 396 L HA 0.331 4.381 4.340 -0.483 0.000 0.269 396 L C 0.637 177.510 176.870 0.005 0.000 1.133 396 L CA -0.705 54.122 54.840 -0.021 0.000 0.812 396 L CB 0.407 42.436 42.059 -0.051 0.000 1.125 396 L HN 0.185 nan 8.230 nan 0.000 0.452 397 K N 1.469 121.881 120.400 0.020 0.000 2.237 397 K HA 0.060 4.090 4.320 -0.483 0.000 0.270 397 K C 0.474 177.053 176.600 -0.036 0.000 1.015 397 K CA -0.377 55.911 56.287 0.002 0.000 0.949 397 K CB 0.791 33.295 32.500 0.008 0.000 0.976 397 K HN 0.455 nan 8.250 nan 0.000 0.472 398 D N 1.026 121.408 120.400 -0.030 0.000 2.149 398 D HA -0.201 4.149 4.640 -0.483 0.000 0.194 398 D C 1.661 177.933 176.300 -0.047 0.000 1.001 398 D CA 2.281 56.254 54.000 -0.046 0.000 0.849 398 D CB -0.348 40.432 40.800 -0.034 0.000 0.939 398 D HN 0.745 nan 8.370 nan 0.000 0.449 399 T N -0.670 113.860 114.554 -0.041 0.000 2.684 399 T HA -0.192 3.868 4.350 -0.483 0.000 0.267 399 T C 1.824 176.460 174.700 -0.107 0.000 1.036 399 T CA 1.420 63.502 62.100 -0.030 0.000 1.148 399 T CB -0.493 68.382 68.868 0.011 0.000 0.863 399 T HN 0.270 nan 8.240 nan 0.000 0.436 400 E N 0.963 121.013 120.200 -0.251 0.000 2.110 400 E HA -0.005 4.055 4.350 -0.483 0.000 0.193 400 E C 2.138 178.784 176.600 0.077 0.000 0.988 400 E CA 0.939 57.214 56.400 -0.209 0.000 0.804 400 E CB -0.328 29.315 29.700 -0.095 0.000 0.745 400 E HN 0.329 nan 8.360 nan 0.000 0.458 401 L N 1.148 122.352 121.223 -0.031 0.000 2.017 401 L HA -0.166 3.884 4.340 -0.483 0.000 0.208 401 L C 2.054 178.883 176.870 -0.068 0.000 1.073 401 L CA 1.601 56.377 54.840 -0.107 0.000 0.745 401 L CB -0.202 41.757 42.059 -0.166 0.000 0.894 401 L HN 0.110 nan 8.230 nan 0.000 0.432 402 I N -1.707 118.853 120.570 -0.017 0.000 2.252 402 I HA -0.322 3.558 4.170 -0.483 0.000 0.245 402 I C 2.409 178.607 176.117 0.135 0.000 1.102 402 I CA 1.637 62.947 61.300 0.017 0.000 1.385 402 I CB -0.510 37.499 38.000 0.015 0.000 1.064 402 I HN 0.366 nan 8.210 nan 0.000 0.414 403 Y N 1.786 122.145 120.300 0.099 0.000 2.181 403 Y HA -0.185 4.075 4.550 -0.484 0.000 0.288 403 Y C 2.377 178.451 175.900 0.290 0.000 1.146 403 Y CA 1.673 59.911 58.100 0.229 0.000 1.164 403 Y CB -0.742 37.833 38.460 0.191 0.000 0.982 403 Y HN 0.071 nan 8.280 nan 0.000 0.515 404 G N -0.099 108.845 108.800 0.241 0.000 2.421 404 G HA2 -0.255 3.415 3.960 -0.483 0.000 0.216 404 G HA3 -0.255 3.415 3.960 -0.483 0.000 0.216 404 G C 1.814 176.673 174.900 -0.069 0.000 1.171 404 G CA 0.997 46.138 45.100 0.069 0.000 0.775 404 G HN 0.616 nan 8.290 nan 0.000 0.543 405 A N 0.833 123.607 122.820 -0.077 0.000 1.902 405 A HA -0.006 4.024 4.320 -0.483 0.000 0.217 405 A C 2.302 179.928 177.584 0.070 0.000 1.181 405 A CA 1.976 53.960 52.037 -0.088 0.000 0.623 405 A CB -0.369 18.581 19.000 -0.082 0.000 0.818 405 A HN 0.372 nan 8.150 nan 0.000 0.443 406 K N -1.376 119.115 120.400 0.152 0.000 2.097 406 K HA -0.174 3.856 4.320 -0.483 0.000 0.206 406 K C 1.897 178.618 176.600 0.202 0.000 1.049 406 K CA 1.751 58.220 56.287 0.303 0.000 0.933 406 K CB -0.289 32.412 32.500 0.336 0.000 0.717 406 K HN 0.638 nan 8.250 nan 0.000 0.442 407 H N -0.320 118.695 119.070 -0.092 0.000 2.502 407 H HA 0.086 4.352 4.556 -0.484 0.000 0.283 407 H C 1.794 177.006 175.328 -0.193 0.000 1.015 407 H CA 0.965 56.849 56.048 -0.274 0.000 1.298 407 H CB 0.008 29.497 29.762 -0.454 0.000 1.411 407 H HN 0.238 nan 8.280 nan 0.000 0.556 408 A N 0.257 123.017 122.820 -0.100 0.000 1.930 408 A HA -0.181 3.849 4.320 -0.483 0.000 0.217 408 A C 2.004 179.636 177.584 0.080 0.000 1.175 408 A CA 1.309 53.192 52.037 -0.257 0.000 0.627 408 A CB -0.798 17.678 19.000 -0.872 0.000 0.815 408 A HN 0.577 nan 8.150 nan 0.000 0.443 409 W N 0.902 122.229 121.300 0.045 0.000 2.407 409 W HA -0.068 4.304 4.660 -0.480 0.000 0.305 409 W C 2.299 178.773 176.519 -0.076 0.000 1.196 409 W CA 1.346 58.735 57.345 0.074 0.000 1.311 409 W CB -0.714 28.772 29.460 0.043 0.000 1.135 409 W HN 0.344 nan 8.180 nan 0.000 0.514 410 R N 0.355 120.755 120.500 -0.167 0.000 2.117 410 R HA -0.200 3.850 4.340 -0.483 0.000 0.243 410 R C 1.426 177.533 176.300 -0.321 0.000 1.143 410 R CA 1.865 57.617 56.100 -0.580 0.000 0.968 410 R CB -0.528 29.012 30.300 -1.267 0.000 0.863 410 R HN 0.095 nan 8.270 nan 0.000 0.444 411 N N 0.135 118.721 118.700 -0.189 0.000 2.398 411 N HA 0.026 4.476 4.740 -0.483 0.000 0.188 411 N C -0.466 175.005 175.510 -0.065 0.000 1.122 411 N CA 0.559 53.531 53.050 -0.130 0.000 0.866 411 N CB 0.623 39.047 38.487 -0.105 0.000 0.970 411 N HN 0.155 nan 8.380 nan 0.000 0.462 412 A N 1.046 123.878 122.820 0.020 0.000 2.655 412 A HA 0.157 4.187 4.320 -0.483 0.000 0.297 412 A C 1.430 179.005 177.584 -0.016 0.000 1.461 412 A CA -0.220 51.836 52.037 0.031 0.000 1.146 412 A CB -0.331 18.738 19.000 0.115 0.000 1.108 412 A HN 0.274 nan 8.150 nan 0.000 0.550 413 S N 2.477 118.132 115.700 -0.076 0.000 2.469 413 S HA -0.170 4.010 4.470 -0.483 0.000 0.238 413 S C 1.443 176.006 174.600 -0.061 0.000 0.998 413 S CA 1.162 59.320 58.200 -0.071 0.000 0.957 413 S CB -0.215 62.913 63.200 -0.120 0.000 0.764 413 S HN 0.757 nan 8.310 nan 0.000 0.514 414 R N -0.393 120.038 120.500 -0.114 0.000 2.317 414 R HA 0.269 4.319 4.340 -0.483 0.000 0.208 414 R C 0.130 176.449 176.300 0.033 0.000 0.914 414 R CA -0.009 56.042 56.100 -0.081 0.000 1.060 414 R CB -0.100 29.934 30.300 -0.442 0.000 1.015 414 R HN 0.432 nan 8.270 nan 0.000 0.498 415 C N 0.564 119.862 119.300 -0.002 0.000 2.285 415 C HA 0.233 4.403 4.460 -0.483 0.000 0.335 415 C C 1.875 176.823 174.990 -0.071 0.000 1.267 415 C CA -0.658 58.380 59.018 0.034 0.000 1.762 415 C CB 0.677 28.497 27.740 0.133 0.000 2.365 415 C HN 0.272 nan 8.230 nan 0.000 0.527 416 V N 5.836 125.669 119.914 -0.135 0.000 3.306 416 V HA 0.219 4.049 4.120 -0.483 0.000 0.264 416 V C 1.728 177.835 176.094 0.022 0.000 1.149 416 V CA 2.015 64.132 62.300 -0.305 0.000 1.143 416 V CB -0.079 31.591 31.823 -0.255 0.000 0.767 416 V HN 1.070 nan 8.190 nan 0.000 0.476 417 G N -0.608 108.243 108.800 0.085 0.000 3.609 417 G HA2 0.096 3.766 3.960 -0.483 0.000 0.280 417 G HA3 0.096 3.766 3.960 -0.483 0.000 0.280 417 G C 1.124 176.062 174.900 0.065 0.000 1.155 417 G CA -0.382 44.783 45.100 0.109 0.000 0.876 417 G HN 0.415 nan 8.290 nan 0.000 0.535 418 R N -0.180 120.299 120.500 -0.036 0.000 2.328 418 R HA 0.139 4.189 4.340 -0.483 0.000 0.207 418 R C 2.018 177.822 176.300 -0.827 0.000 1.056 418 R CA 0.092 55.898 56.100 -0.489 0.000 1.016 418 R CB -0.103 29.989 30.300 -0.346 0.000 0.872 418 R HN 0.463 nan 8.270 nan 0.000 0.471 419 I N 0.969 121.182 120.570 -0.596 0.000 2.423 419 I HA -0.270 3.610 4.170 -0.483 0.000 0.254 419 I C 1.326 177.296 176.117 -0.245 0.000 1.151 419 I CA 1.363 62.441 61.300 -0.371 0.000 1.421 419 I CB 0.152 38.129 38.000 -0.039 0.000 1.079 419 I HN 0.216 nan 8.210 nan 0.000 0.431 420 Q N 0.628 120.249 119.800 -0.298 0.000 2.444 420 Q HA -0.131 3.919 4.340 -0.483 0.000 0.206 420 Q C 1.655 177.203 176.000 -0.754 0.000 0.948 420 Q CA 0.543 56.168 55.803 -0.297 0.000 0.946 420 Q CB -0.258 28.469 28.738 -0.020 0.000 1.027 420 Q HN 0.794 nan 8.270 nan 0.000 0.513 421 W N 1.275 121.826 121.300 -1.250 0.000 2.308 421 W HA -0.244 4.125 4.660 -0.484 0.000 0.301 421 W C 1.305 177.434 176.519 -0.650 0.000 1.220 421 W CA 1.647 58.070 57.345 -1.536 0.000 1.240 421 W CB -1.196 27.561 29.460 -1.171 0.000 1.142 421 W HN 0.183 nan 8.180 nan 0.000 0.521 422 S N 0.745 115.490 115.700 -1.591 0.000 2.522 422 S HA 0.024 4.204 4.470 -0.483 0.000 0.227 422 S C 0.658 174.935 174.600 -0.538 0.000 0.986 422 S CA 0.258 57.647 58.200 -1.351 0.000 0.929 422 S CB -0.412 61.929 63.200 -1.432 0.000 0.769 422 S HN 0.275 nan 8.310 nan 0.000 0.529 423 K N 1.459 121.663 120.400 -0.326 0.000 2.356 423 K HA 0.531 4.561 4.320 -0.483 0.000 0.243 423 K C -1.330 175.333 176.600 0.105 0.000 1.072 423 K CA -0.357 55.880 56.287 -0.083 0.000 1.014 423 K CB 0.979 33.465 32.500 -0.024 0.000 1.523 423 K HN 0.236 nan 8.250 nan 0.000 0.455 424 L N 1.665 122.936 121.223 0.080 0.000 2.439 424 L HA 0.300 4.350 4.340 -0.483 0.000 0.270 424 L C -1.314 175.534 176.870 -0.036 0.000 0.972 424 L CA -0.561 54.356 54.840 0.130 0.000 0.836 424 L CB 1.942 44.159 42.059 0.264 0.000 1.255 424 L HN 0.305 nan 8.230 nan 0.000 0.404 425 Q N 3.221 122.954 119.800 -0.111 0.000 2.295 425 Q HA 0.509 4.559 4.340 -0.483 0.000 0.259 425 Q C -1.467 174.195 176.000 -0.564 0.000 0.976 425 Q CA -0.066 55.515 55.803 -0.370 0.000 0.923 425 Q CB 1.180 29.650 28.738 -0.448 0.000 1.185 425 Q HN 0.543 nan 8.270 nan 0.000 0.410 426 V N 6.020 125.604 119.914 -0.550 0.000 2.370 426 V HA 0.391 4.221 4.120 -0.483 0.000 0.279 426 V C -0.624 175.094 176.094 -0.626 0.000 1.029 426 V CA -0.551 61.465 62.300 -0.473 0.000 0.870 426 V CB 0.416 32.081 31.823 -0.263 0.000 0.984 426 V HN 0.619 nan 8.190 nan 0.000 0.451 427 F N 2.694 122.504 119.950 -0.233 0.000 2.361 427 F HA 0.340 4.582 4.527 -0.476 0.000 0.364 427 F C 0.597 176.222 175.800 -0.292 0.000 1.120 427 F CA -1.068 56.794 58.000 -0.228 0.000 1.102 427 F CB 0.971 39.851 39.000 -0.200 0.000 1.183 427 F HN 0.443 nan 8.300 nan 0.000 0.476 428 D N 3.559 123.907 120.400 -0.087 0.000 2.416 428 D HA 0.237 4.587 4.640 -0.483 0.000 0.240 428 D C 0.435 176.550 176.300 -0.308 0.000 1.250 428 D CA 0.165 54.045 54.000 -0.201 0.000 0.967 428 D CB 0.794 41.518 40.800 -0.127 0.000 1.059 428 D HN 0.593 nan 8.370 nan 0.000 0.512 429 A N 4.518 126.951 122.820 -0.645 0.000 2.532 429 A HA 0.126 4.156 4.320 -0.483 0.000 0.273 429 A C 1.777 179.013 177.584 -0.581 0.000 1.342 429 A CA -0.355 51.015 52.037 -1.113 0.000 0.929 429 A CB -0.102 17.676 19.000 -2.036 0.000 1.051 429 A HN 0.509 nan 8.150 nan 0.000 0.521 430 R N 0.539 120.844 120.500 -0.325 0.000 2.237 430 R HA -0.108 3.942 4.340 -0.483 0.000 0.219 430 R C 0.806 177.050 176.300 -0.093 0.000 1.080 430 R CA 1.289 57.282 56.100 -0.177 0.000 0.995 430 R CB 0.018 30.263 30.300 -0.091 0.000 0.875 430 R HN 0.704 nan 8.270 nan 0.000 0.462 431 D N -0.579 119.796 120.400 -0.043 0.000 2.339 431 D HA -0.058 4.292 4.640 -0.483 0.000 0.217 431 D C 0.459 176.836 176.300 0.129 0.000 1.050 431 D CA -0.240 53.794 54.000 0.057 0.000 0.856 431 D CB -0.556 40.300 40.800 0.093 0.000 0.922 431 D HN 0.003 nan 8.370 nan 0.000 0.518 432 C N 1.163 120.532 119.300 0.115 0.000 2.689 432 C HA 0.424 4.594 4.460 -0.483 0.000 0.409 432 C C 1.822 176.988 174.990 0.293 0.000 1.293 432 C CA 0.896 60.075 59.018 0.268 0.000 2.136 432 C CB 0.197 28.131 27.740 0.324 0.000 2.719 432 C HN 0.570 nan 8.230 nan 0.000 0.644 433 T N -0.424 114.341 114.554 0.352 0.000 3.046 433 T HA 0.275 4.335 4.350 -0.483 0.000 0.270 433 T C 0.184 175.059 174.700 0.291 0.000 0.920 433 T CA 0.597 62.914 62.100 0.363 0.000 0.874 433 T CB -0.229 68.776 68.868 0.229 0.000 1.214 433 T HN 0.995 nan 8.240 nan 0.000 0.536 434 T N -1.864 112.855 114.554 0.275 0.000 2.841 434 T HA 0.791 4.852 4.350 -0.483 0.000 0.296 434 T C 1.375 176.180 174.700 0.174 0.000 1.166 434 T CA -0.147 62.067 62.100 0.190 0.000 1.007 434 T CB 1.355 70.341 68.868 0.196 0.000 1.253 434 T HN 0.112 nan 8.240 nan 0.000 0.511 435 A N 0.099 122.997 122.820 0.131 0.000 1.972 435 A HA -0.045 3.985 4.320 -0.483 0.000 0.219 435 A C 1.940 179.517 177.584 -0.013 0.000 1.169 435 A CA 1.937 54.026 52.037 0.086 0.000 0.635 435 A CB -1.423 17.667 19.000 0.150 0.000 0.810 435 A HN 0.992 nan 8.150 nan 0.000 0.446 436 H N -0.981 118.163 119.070 0.124 0.000 2.395 436 H HA 0.050 5.534 4.556 1.546 0.000 0.299 436 H C 2.383 177.727 175.328 0.027 0.000 1.070 436 H CA 1.355 57.424 56.048 0.036 0.000 1.356 436 H CB -0.224 29.637 29.762 0.166 0.000 1.401 436 H HN 0.481 nan 8.280 nan 0.000 0.524 437 G N 0.142 109.073 108.800 0.218 0.000 2.418 437 G HA2 -0.257 3.413 3.960 -0.483 0.000 0.217 437 G HA3 -0.257 3.413 3.960 -0.483 0.000 0.217 437 G C 1.584 176.649 174.900 0.275 0.000 1.158 437 G CA 0.974 46.206 45.100 0.221 0.000 0.771 437 G HN 0.284 nan 8.290 nan 0.000 0.545 438 M N -0.529 119.181 119.600 0.184 0.000 2.132 438 M HA 0.087 4.277 4.480 -0.483 0.000 0.263 438 M C 2.293 178.637 176.300 0.072 0.000 1.065 438 M CA 1.106 56.465 55.300 0.098 0.000 1.122 438 M CB -0.365 32.059 32.600 -0.294 0.000 1.365 438 M HN 0.293 nan 8.290 nan 0.000 0.411 439 F N 1.378 121.140 119.950 -0.314 0.000 2.134 439 F HA -0.271 4.035 4.527 -0.369 0.000 0.299 439 F C 2.118 177.801 175.800 -0.195 0.000 1.097 439 F CA 1.879 59.606 58.000 -0.454 0.000 1.264 439 F CB -0.218 38.073 39.000 -1.181 0.000 1.001 439 F HN 0.176 nan 8.300 nan 0.000 0.479 440 N N -0.371 118.168 118.700 -0.269 0.000 2.084 440 N HA -0.259 4.192 4.740 -0.483 0.000 0.190 440 N C 1.816 177.155 175.510 -0.284 0.000 1.030 440 N CA 2.069 54.919 53.050 -0.335 0.000 0.849 440 N CB -0.785 37.584 38.487 -0.197 0.000 1.012 440 N HN 0.480 nan 8.380 nan 0.000 0.423 441 Y N 0.356 120.600 120.300 -0.094 0.000 2.165 441 Y HA -0.092 4.163 4.550 -0.491 0.000 0.286 441 Y C 2.184 178.026 175.900 -0.098 0.000 1.155 441 Y CA 1.249 59.310 58.100 -0.066 0.000 1.164 441 Y CB -0.105 38.424 38.460 0.116 0.000 0.978 441 Y HN 0.122 nan 8.280 nan 0.000 0.513 442 I N -1.544 119.089 120.570 0.105 0.000 2.252 442 I HA -0.345 3.535 4.170 -0.483 0.000 0.245 442 I C 2.311 178.349 176.117 -0.133 0.000 1.102 442 I CA 0.892 62.195 61.300 0.004 0.000 1.385 442 I CB -0.494 37.508 38.000 0.002 0.000 1.064 442 I HN 0.302 nan 8.210 nan 0.000 0.414 443 C N 0.806 119.904 119.300 -0.338 0.000 2.413 443 C HA -0.149 4.022 4.460 -0.483 0.000 0.276 443 C C 2.617 177.493 174.990 -0.189 0.000 1.248 443 C CA 0.901 59.721 59.018 -0.329 0.000 1.742 443 C CB -1.459 25.961 27.740 -0.534 0.000 2.017 443 C HN 0.550 nan 8.230 nan 0.000 0.481 444 N N -0.096 118.473 118.700 -0.217 0.000 2.120 444 N HA -0.136 4.314 4.740 -0.483 0.000 0.188 444 N C 1.440 176.840 175.510 -0.183 0.000 1.024 444 N CA 1.484 54.401 53.050 -0.221 0.000 0.852 444 N CB -0.823 37.465 38.487 -0.332 0.000 1.003 444 N HN 0.767 nan 8.380 nan 0.000 0.424 445 H N 0.305 119.207 119.070 -0.280 0.000 2.293 445 H HA -0.030 4.236 4.556 -0.483 0.000 0.300 445 H C 1.858 177.202 175.328 0.027 0.000 1.082 445 H CA 1.706 57.664 56.048 -0.149 0.000 1.308 445 H CB 0.017 29.749 29.762 -0.050 0.000 1.375 445 H HN -0.100 nan 8.280 nan 0.000 0.495 446 V N 1.072 121.122 119.914 0.226 0.000 2.282 446 V HA -0.311 3.519 4.120 -0.483 0.000 0.249 446 V C 2.522 178.692 176.094 0.126 0.000 1.057 446 V CA 2.387 64.780 62.300 0.154 0.000 1.032 446 V CB -0.605 31.230 31.823 0.021 0.000 0.645 446 V HN 0.442 nan 8.190 nan 0.000 0.447 447 K N -1.028 119.413 120.400 0.068 0.000 2.026 447 K HA -0.245 3.785 4.320 -0.483 0.000 0.208 447 K C 2.268 178.915 176.600 0.077 0.000 1.048 447 K CA 2.006 58.322 56.287 0.048 0.000 0.929 447 K CB -0.398 32.107 32.500 0.008 0.000 0.713 447 K HN 0.525 nan 8.250 nan 0.000 0.439 448 Y N 0.726 121.031 120.300 0.009 0.000 2.128 448 Y HA -0.241 4.018 4.550 -0.485 0.000 0.284 448 Y C 1.981 177.935 175.900 0.091 0.000 1.154 448 Y CA 1.901 60.035 58.100 0.056 0.000 1.149 448 Y CB -0.444 38.078 38.460 0.103 0.000 0.976 448 Y HN 0.173 nan 8.280 nan 0.000 0.505 449 A N -0.798 122.147 122.820 0.209 0.000 1.898 449 A HA -0.145 3.885 4.320 -0.483 0.000 0.216 449 A C 2.206 179.830 177.584 0.065 0.000 1.181 449 A CA 2.122 54.250 52.037 0.152 0.000 0.620 449 A CB -1.295 17.878 19.000 0.290 0.000 0.819 449 A HN 0.516 nan 8.150 nan 0.000 0.442 450 T N -0.327 114.270 114.554 0.071 0.000 2.708 450 T HA -0.150 3.910 4.350 -0.483 0.000 0.266 450 T C 1.054 175.749 174.700 -0.008 0.000 1.037 450 T CA 1.175 63.306 62.100 0.053 0.000 1.146 450 T CB -0.551 68.348 68.868 0.052 0.000 0.865 450 T HN 0.738 nan 8.240 nan 0.000 0.435 451 N N 0.873 119.537 118.700 -0.059 0.000 2.727 451 N HA -0.264 4.186 4.740 -0.483 0.000 0.249 451 N C -0.583 174.892 175.510 -0.057 0.000 1.048 451 N CA 0.484 53.476 53.050 -0.096 0.000 0.714 451 N CB -0.672 37.720 38.487 -0.158 0.000 0.959 451 N HN 0.488 nan 8.380 nan 0.000 0.544 452 K N -2.713 117.666 120.400 -0.035 0.000 3.130 452 K HA -0.268 3.762 4.320 -0.483 0.000 0.282 452 K C 0.941 177.520 176.600 -0.034 0.000 1.145 452 K CA 0.969 57.238 56.287 -0.030 0.000 0.831 452 K CB -1.798 30.681 32.500 -0.034 0.000 1.226 452 K HN 0.850 nan 8.250 nan 0.000 0.478 453 G N 0.698 109.484 108.800 -0.024 0.000 2.316 453 G HA2 -0.284 3.386 3.960 -0.483 0.000 0.203 453 G HA3 -0.284 3.386 3.960 -0.483 0.000 0.203 453 G C -0.155 174.725 174.900 -0.033 0.000 0.999 453 G CA 0.074 45.159 45.100 -0.026 0.000 0.649 453 G HN 0.420 nan 8.290 nan 0.000 0.489 454 N N 1.579 120.247 118.700 -0.053 0.000 3.083 454 N HA 0.454 4.904 4.740 -0.483 0.000 0.260 454 N C 0.621 176.093 175.510 -0.063 0.000 1.163 454 N CA -0.534 52.466 53.050 -0.083 0.000 1.060 454 N CB -0.141 38.294 38.487 -0.087 0.000 1.345 454 N HN 0.294 nan 8.380 nan 0.000 0.515 455 L N 2.324 123.535 121.223 -0.019 0.000 2.559 455 L HA 0.051 4.101 4.340 -0.483 0.000 0.282 455 L C 0.601 177.577 176.870 0.176 0.000 1.232 455 L CA 0.622 55.528 54.840 0.110 0.000 0.885 455 L CB 0.175 42.404 42.059 0.282 0.000 1.131 455 L HN 0.403 nan 8.230 nan 0.000 0.498 456 R N 1.930 122.527 120.500 0.161 0.000 2.480 456 R HA 0.330 4.380 4.340 -0.483 0.000 0.306 456 R C -0.556 175.897 176.300 0.255 0.000 0.958 456 R CA -0.608 55.608 56.100 0.194 0.000 0.861 456 R CB 2.003 32.280 30.300 -0.037 0.000 1.171 456 R HN 0.570 nan 8.270 nan 0.000 0.445 457 S N 1.548 117.409 115.700 0.269 0.000 2.549 457 S HA 0.421 4.601 4.470 -0.483 0.000 0.286 457 S C -0.186 174.460 174.600 0.077 0.000 1.314 457 S CA -0.160 58.095 58.200 0.091 0.000 1.062 457 S CB 1.142 64.347 63.200 0.008 0.000 0.865 457 S HN 0.712 nan 8.310 nan 0.000 0.498 458 A N 2.543 125.359 122.820 -0.006 0.000 2.612 458 A HA 0.816 4.846 4.320 -0.483 0.000 0.293 458 A C -1.294 176.273 177.584 -0.027 0.000 1.075 458 A CA -0.661 51.312 52.037 -0.107 0.000 0.680 458 A CB 1.176 20.069 19.000 -0.178 0.000 1.279 458 A HN 0.793 nan 8.150 nan 0.000 0.411 459 I N 0.347 120.896 120.570 -0.035 0.000 2.722 459 I HA 0.652 4.532 4.170 -0.483 0.000 0.295 459 I C -1.171 175.029 176.117 0.139 0.000 1.161 459 I CA -0.167 61.243 61.300 0.182 0.000 1.032 459 I CB 2.444 40.511 38.000 0.111 0.000 1.244 459 I HN 0.613 nan 8.210 nan 0.000 0.421 460 T N 7.722 122.409 114.554 0.222 0.000 2.786 460 T HA 0.564 4.624 4.350 -0.483 0.000 0.283 460 T C -0.408 174.104 174.700 -0.313 0.000 0.992 460 T CA -0.237 61.855 62.100 -0.014 0.000 0.954 460 T CB 0.962 69.840 68.868 0.018 0.000 0.934 460 T HN 0.294 nan 8.240 nan 0.000 0.440 461 I N 4.127 124.414 120.570 -0.472 0.000 2.328 461 I HA 0.398 4.278 4.170 -0.483 0.000 0.287 461 I C -0.396 175.349 176.117 -0.621 0.000 1.012 461 I CA -0.650 60.365 61.300 -0.475 0.000 1.195 461 I CB 0.663 38.352 38.000 -0.517 0.000 1.350 461 I HN 0.467 nan 8.210 nan 0.000 0.464 462 F N 6.797 126.627 119.950 -0.199 0.000 2.368 462 F HA 0.401 4.644 4.527 -0.473 0.000 0.308 462 F C -1.810 173.825 175.800 -0.274 0.000 1.198 462 F CA -2.200 55.596 58.000 -0.339 0.000 1.130 462 F CB -0.250 38.551 39.000 -0.330 0.000 1.300 462 F HN 0.234 nan 8.300 nan 0.000 0.537 463 P HA -0.027 nan 4.420 nan 0.000 0.264 463 P C -0.999 176.302 177.300 0.001 0.000 1.183 463 P CA -0.021 62.937 63.100 -0.237 0.000 0.763 463 P CB 0.163 31.568 31.700 -0.492 0.000 0.807 464 Q N 3.036 122.823 119.800 -0.022 0.000 2.492 464 Q HA 0.143 4.193 4.340 -0.483 0.000 0.238 464 Q C 0.189 176.111 176.000 -0.130 0.000 1.045 464 Q CA -0.569 55.032 55.803 -0.336 0.000 0.934 464 Q CB 0.724 29.012 28.738 -0.749 0.000 1.276 464 Q HN 0.334 nan 8.270 nan 0.000 0.521 465 R N 0.144 120.541 120.500 -0.172 0.000 2.643 465 R HA 0.050 4.101 4.340 -0.483 0.000 0.270 465 R C 0.185 176.455 176.300 -0.051 0.000 1.061 465 R CA 0.914 56.988 56.100 -0.043 0.000 1.107 465 R CB 0.599 30.866 30.300 -0.055 0.000 0.999 465 R HN 0.978 nan 8.270 nan 0.000 0.460 466 T N -0.766 113.795 114.554 0.010 0.000 3.518 466 T HA 0.034 4.094 4.350 -0.483 0.000 0.211 466 T C 0.724 175.426 174.700 0.004 0.000 0.940 466 T CA 0.356 62.449 62.100 -0.011 0.000 1.307 466 T CB -0.246 68.600 68.868 -0.036 0.000 1.392 466 T HN 0.745 nan 8.240 nan 0.000 0.382 467 D N 0.238 120.662 120.400 0.040 0.000 2.431 467 D HA 0.433 4.783 4.640 -0.483 0.000 0.213 467 D C 1.513 177.869 176.300 0.093 0.000 1.130 467 D CA 0.353 54.390 54.000 0.061 0.000 0.834 467 D CB -0.054 40.786 40.800 0.067 0.000 0.985 467 D HN 0.836 nan 8.370 nan 0.000 0.504 468 G N 0.838 109.696 108.800 0.097 0.000 2.234 468 G HA2 -0.394 3.276 3.960 -0.483 0.000 0.260 468 G HA3 -0.394 3.276 3.960 -0.483 0.000 0.260 468 G C 1.041 175.993 174.900 0.085 0.000 0.987 468 G CA 0.473 45.618 45.100 0.076 0.000 0.625 468 G HN 0.422 nan 8.290 nan 0.000 0.532 469 K N -0.238 120.253 120.400 0.153 0.000 2.358 469 K HA 0.252 4.282 4.320 -0.483 0.000 0.197 469 K C 0.329 176.802 176.600 -0.212 0.000 1.025 469 K CA 0.194 56.492 56.287 0.018 0.000 1.104 469 K CB 0.282 32.786 32.500 0.007 0.000 0.855 469 K HN 0.551 nan 8.250 nan 0.000 0.531 470 H N -0.158 118.912 119.070 -0.001 0.000 2.676 470 H HA 0.202 4.467 4.556 -0.484 0.000 0.238 470 H C -1.322 173.998 175.328 -0.014 0.000 1.276 470 H CA -0.897 55.133 56.048 -0.030 0.000 0.983 470 H CB 0.156 29.922 29.762 0.007 0.000 2.000 470 H HN -0.013 nan 8.280 nan 0.000 0.584 471 D N 0.191 120.627 120.400 0.059 0.000 2.264 471 D HA 0.190 4.540 4.640 -0.483 0.000 0.249 471 D C -0.139 176.184 176.300 0.039 0.000 1.070 471 D CA -0.067 54.001 54.000 0.113 0.000 0.912 471 D CB 0.840 41.687 40.800 0.079 0.000 1.193 471 D HN 0.072 nan 8.370 nan 0.000 0.427 472 F N 1.605 121.577 119.950 0.035 0.000 2.399 472 F HA 0.511 4.743 4.527 -0.492 0.000 0.334 472 F C 0.804 176.613 175.800 0.014 0.000 1.097 472 F CA -0.356 57.643 58.000 -0.003 0.000 1.076 472 F CB 0.939 39.934 39.000 -0.008 0.000 1.162 472 F HN -0.131 nan 8.300 nan 0.000 0.495 473 R N 1.434 122.030 120.500 0.160 0.000 2.604 473 R HA 0.475 4.525 4.340 -0.483 0.000 0.270 473 R C -1.874 174.551 176.300 0.208 0.000 1.052 473 R CA -0.881 55.321 56.100 0.170 0.000 0.902 473 R CB 1.981 32.383 30.300 0.170 0.000 1.233 473 R HN 0.375 nan 8.270 nan 0.000 0.455 474 V N 3.108 123.125 119.914 0.172 0.000 2.318 474 V HA 0.154 3.984 4.120 -0.483 0.000 0.271 474 V C 0.411 176.661 176.094 0.261 0.000 1.030 474 V CA -0.474 61.930 62.300 0.174 0.000 0.844 474 V CB 1.069 32.935 31.823 0.072 0.000 1.015 474 V HN 0.733 nan 8.190 nan 0.000 0.460 475 W N 2.506 123.850 121.300 0.073 0.000 2.421 475 W HA -0.032 4.355 4.660 -0.456 0.000 0.270 475 W C 1.065 177.644 176.519 0.099 0.000 1.233 475 W CA -0.050 57.429 57.345 0.223 0.000 1.226 475 W CB -0.658 29.077 29.460 0.459 0.000 1.121 475 W HN 0.524 nan 8.180 nan 0.000 0.579 476 N N -0.295 118.443 118.700 0.063 0.000 2.444 476 N HA 0.026 4.476 4.740 -0.483 0.000 0.255 476 N C 1.337 176.667 175.510 -0.300 0.000 1.255 476 N CA 0.840 53.583 53.050 -0.511 0.000 0.933 476 N CB 0.618 38.928 38.487 -0.294 0.000 1.143 476 N HN -0.121 nan 8.380 nan 0.000 0.453 477 S N -0.042 115.454 115.700 -0.339 0.000 2.425 477 S HA 0.032 4.212 4.470 -0.483 0.000 0.225 477 S C 0.259 174.757 174.600 -0.169 0.000 1.024 477 S CA 0.476 58.572 58.200 -0.174 0.000 0.951 477 S CB 0.046 63.190 63.200 -0.093 0.000 0.796 477 S HN 0.635 nan 8.310 nan 0.000 0.498 478 Q N -0.506 119.178 119.800 -0.193 0.000 2.421 478 Q HA 0.522 4.572 4.340 -0.483 0.000 0.280 478 Q C 0.237 176.101 176.000 -0.228 0.000 1.085 478 Q CA -0.548 55.138 55.803 -0.196 0.000 0.807 478 Q CB 2.046 30.716 28.738 -0.113 0.000 1.405 478 Q HN 0.081 nan 8.270 nan 0.000 0.419 479 L N 0.587 121.669 121.223 -0.235 0.000 2.042 479 L HA -0.038 4.012 4.340 -0.483 0.000 0.210 479 L C 0.578 177.288 176.870 -0.267 0.000 1.076 479 L CA 1.403 56.113 54.840 -0.217 0.000 0.749 479 L CB -0.050 41.879 42.059 -0.218 0.000 0.893 479 L HN 0.516 nan 8.230 nan 0.000 0.432 480 I N 0.090 120.418 120.570 -0.403 0.000 2.411 480 I HA 0.311 4.191 4.170 -0.483 0.000 0.284 480 I C -0.329 175.175 176.117 -1.021 0.000 1.012 480 I CA -0.274 60.619 61.300 -0.677 0.000 1.119 480 I CB 1.248 38.764 38.000 -0.807 0.000 1.261 480 I HN 0.108 nan 8.210 nan 0.000 0.448 481 R N 4.386 124.455 120.500 -0.718 0.000 2.799 481 R HA 0.556 4.606 4.340 -0.483 0.000 0.270 481 R C -1.565 174.483 176.300 -0.420 0.000 1.010 481 R CA -1.039 54.748 56.100 -0.521 0.000 0.916 481 R CB 2.545 32.749 30.300 -0.159 0.000 1.228 481 R HN 0.344 nan 8.270 nan 0.000 0.469 482 Y N 0.058 120.405 120.300 0.078 0.000 2.352 482 Y HA 0.480 4.741 4.550 -0.482 0.000 0.326 482 Y C 0.761 176.749 175.900 0.147 0.000 1.166 482 Y CA -0.744 57.460 58.100 0.174 0.000 1.182 482 Y CB 1.553 40.235 38.460 0.369 0.000 1.216 482 Y HN 0.624 nan 8.280 nan 0.000 0.474 483 A N 1.329 124.319 122.820 0.284 0.000 2.332 483 A HA 0.686 4.716 4.320 -0.483 0.000 0.258 483 A C 0.257 177.722 177.584 -0.200 0.000 1.087 483 A CA 0.189 52.229 52.037 0.006 0.000 0.802 483 A CB -0.036 18.984 19.000 0.034 0.000 1.042 483 A HN 0.884 nan 8.150 nan 0.000 0.489 484 G N -0.317 108.205 108.800 -0.463 0.000 2.687 484 G HA2 0.594 4.264 3.960 -0.483 0.000 0.301 484 G HA3 0.594 4.264 3.960 -0.483 0.000 0.301 484 G C -1.524 173.089 174.900 -0.478 0.000 1.416 484 G CA -0.326 44.546 45.100 -0.380 0.000 1.005 484 G HN 0.575 nan 8.290 nan 0.000 0.509 485 Y N 0.473 120.804 120.300 0.051 0.000 2.406 485 Y HA 0.472 4.731 4.550 -0.486 0.000 0.340 485 Y C 0.295 176.199 175.900 0.006 0.000 0.975 485 Y CA -1.410 56.710 58.100 0.034 0.000 1.056 485 Y CB 2.089 40.569 38.460 0.033 0.000 1.210 485 Y HN 0.273 nan 8.280 nan 0.000 0.448 486 K N 4.198 124.686 120.400 0.146 0.000 2.292 486 K HA 0.203 4.233 4.320 -0.483 0.000 0.290 486 K C -0.330 176.309 176.600 0.065 0.000 1.083 486 K CA -0.295 56.038 56.287 0.078 0.000 0.918 486 K CB 0.662 33.190 32.500 0.047 0.000 1.089 486 K HN 0.734 nan 8.250 nan 0.000 0.473 487 Q N 2.417 122.245 119.800 0.048 0.000 2.396 487 Q HA 0.042 4.092 4.340 -0.483 0.000 0.221 487 Q C -1.555 174.451 176.000 0.008 0.000 1.025 487 Q CA -1.733 54.082 55.803 0.020 0.000 0.946 487 Q CB 0.193 28.937 28.738 0.010 0.000 1.224 487 Q HN 0.279 nan 8.270 nan 0.000 0.539 488 P HA -0.216 nan 4.420 nan 0.000 0.216 488 P C 0.794 178.092 177.300 -0.003 0.000 1.150 488 P CA 1.277 64.373 63.100 -0.005 0.000 0.837 488 P CB 0.097 31.790 31.700 -0.013 0.000 0.786 489 D N -1.003 119.395 120.400 -0.004 0.000 2.271 489 D HA -0.169 4.181 4.640 -0.483 0.000 0.207 489 D C 1.561 177.862 176.300 0.001 0.000 0.983 489 D CA 1.831 55.829 54.000 -0.003 0.000 0.878 489 D CB -0.490 40.308 40.800 -0.003 0.000 0.920 489 D HN 0.237 nan 8.370 nan 0.000 0.479 490 G N -0.265 108.538 108.800 0.004 0.000 2.232 490 G HA2 -0.288 3.382 3.960 -0.483 0.000 0.226 490 G HA3 -0.288 3.382 3.960 -0.483 0.000 0.226 490 G C 0.556 175.461 174.900 0.009 0.000 0.996 490 G CA 0.789 45.893 45.100 0.007 0.000 0.626 490 G HN 0.693 nan 8.290 nan 0.000 0.509 491 S N -0.395 115.309 115.700 0.007 0.000 2.640 491 S HA 0.707 4.887 4.470 -0.483 0.000 0.262 491 S C 0.078 174.684 174.600 0.010 0.000 1.232 491 S CA 0.719 58.922 58.200 0.006 0.000 0.988 491 S CB 1.610 64.811 63.200 0.002 0.000 1.034 491 S HN 0.684 nan 8.310 nan 0.000 0.569 492 T N 1.154 115.708 114.554 0.001 0.000 2.861 492 T HA 0.488 4.548 4.350 -0.483 0.000 0.287 492 T C -0.964 173.733 174.700 -0.005 0.000 1.003 492 T CA -0.626 61.477 62.100 0.005 0.000 0.977 492 T CB 1.061 69.919 68.868 -0.015 0.000 0.996 492 T HN 0.603 nan 8.240 nan 0.000 0.448 493 L N 3.375 124.632 121.223 0.056 0.000 2.282 493 L HA 0.646 4.696 4.340 -0.483 0.000 0.288 493 L C 0.724 177.645 176.870 0.085 0.000 1.033 493 L CA 0.518 55.405 54.840 0.077 0.000 0.807 493 L CB 0.321 42.472 42.059 0.153 0.000 1.209 493 L HN 0.989 nan 8.230 nan 0.000 0.423 494 G N 4.528 113.298 108.800 -0.050 0.000 2.484 494 G HA2 -0.240 3.430 3.960 -0.483 0.000 0.225 494 G HA3 -0.240 3.430 3.960 -0.483 0.000 0.225 494 G C -0.652 174.030 174.900 -0.364 0.000 1.250 494 G CA -0.137 44.916 45.100 -0.078 0.000 0.926 494 G HN 0.677 nan 8.290 nan 0.000 0.581 495 D N 1.769 122.104 120.400 -0.109 0.000 2.380 495 D HA 0.498 4.848 4.640 -0.483 0.000 0.230 495 D C -0.946 175.321 176.300 -0.055 0.000 1.154 495 D CA -1.730 52.216 54.000 -0.090 0.000 0.859 495 D CB 1.315 42.334 40.800 0.364 0.000 1.045 495 D HN -0.020 nan 8.370 nan 0.000 0.495 496 P HA -0.161 nan 4.420 nan 0.000 0.217 496 P C 0.996 178.310 177.300 0.023 0.000 1.148 496 P CA 1.206 64.283 63.100 -0.038 0.000 0.828 496 P CB 0.266 31.942 31.700 -0.040 0.000 0.783 497 A N -0.524 122.337 122.820 0.068 0.000 2.019 497 A HA -0.171 3.859 4.320 -0.483 0.000 0.219 497 A C 1.806 179.453 177.584 0.105 0.000 1.164 497 A CA 1.566 53.664 52.037 0.102 0.000 0.644 497 A CB -0.970 18.118 19.000 0.147 0.000 0.805 497 A HN 0.187 nan 8.150 nan 0.000 0.449 498 N N -0.339 118.421 118.700 0.099 0.000 2.230 498 N HA 0.088 4.538 4.740 -0.483 0.000 0.202 498 N C 1.294 176.837 175.510 0.054 0.000 1.119 498 N CA 0.465 53.579 53.050 0.107 0.000 0.851 498 N CB 0.405 38.970 38.487 0.131 0.000 0.990 498 N HN 0.224 nan 8.380 nan 0.000 0.497 499 V N 1.500 121.421 119.914 0.012 0.000 2.278 499 V HA -0.314 3.516 4.120 -0.483 0.000 0.251 499 V C 2.646 178.725 176.094 -0.026 0.000 1.062 499 V CA 1.946 64.234 62.300 -0.020 0.000 1.038 499 V CB -0.500 31.322 31.823 -0.001 0.000 0.646 499 V HN 0.392 nan 8.190 nan 0.000 0.447 500 Q N -1.134 118.653 119.800 -0.021 0.000 2.079 500 Q HA -0.225 3.825 4.340 -0.483 0.000 0.200 500 Q C 2.150 178.030 176.000 -0.200 0.000 0.974 500 Q CA 2.073 57.814 55.803 -0.102 0.000 0.840 500 Q CB -0.183 28.496 28.738 -0.097 0.000 0.898 500 Q HN 0.620 nan 8.270 nan 0.000 0.430 501 F N 0.857 120.634 119.950 -0.288 0.000 2.128 501 F HA -0.121 4.111 4.527 -0.490 0.000 0.295 501 F C 2.157 177.854 175.800 -0.172 0.000 1.100 501 F CA 1.852 59.664 58.000 -0.313 0.000 1.260 501 F CB -0.596 38.308 39.000 -0.161 0.000 1.009 501 F HN 0.002 nan 8.300 nan 0.000 0.476 502 T N 0.197 114.708 114.554 -0.071 0.000 2.778 502 T HA -0.238 3.822 4.350 -0.483 0.000 0.269 502 T C 1.735 176.401 174.700 -0.056 0.000 1.050 502 T CA 1.949 63.987 62.100 -0.104 0.000 1.137 502 T CB -0.351 68.429 68.868 -0.148 0.000 0.860 502 T HN 0.431 nan 8.240 nan 0.000 0.468 503 E N 0.360 120.507 120.200 -0.088 0.000 2.076 503 E HA 0.040 4.100 4.350 -0.483 0.000 0.190 503 E C 2.212 178.747 176.600 -0.108 0.000 0.979 503 E CA 0.664 57.035 56.400 -0.048 0.000 0.807 503 E CB -0.166 29.501 29.700 -0.055 0.000 0.761 503 E HN 0.461 nan 8.360 nan 0.000 0.454 504 I N 0.964 121.395 120.570 -0.232 0.000 2.423 504 I HA -0.312 3.568 4.170 -0.483 0.000 0.254 504 I C 2.170 178.164 176.117 -0.205 0.000 1.151 504 I CA 0.576 61.747 61.300 -0.215 0.000 1.421 504 I CB -0.306 37.538 38.000 -0.260 0.000 1.079 504 I HN 0.282 nan 8.210 nan 0.000 0.431 505 C N 0.292 119.416 119.300 -0.294 0.000 2.518 505 C HA -0.058 4.112 4.460 -0.483 0.000 0.279 505 C C 2.673 177.716 174.990 0.089 0.000 1.279 505 C CA -0.110 58.798 59.018 -0.183 0.000 1.703 505 C CB -0.521 27.019 27.740 -0.332 0.000 2.072 505 C HN 0.383 nan 8.230 nan 0.000 0.487 506 I N 2.256 122.935 120.570 0.181 0.000 2.087 506 I HA -0.294 3.586 4.170 -0.483 0.000 0.240 506 I C 2.810 178.959 176.117 0.053 0.000 1.054 506 I CA 2.270 63.672 61.300 0.171 0.000 1.311 506 I CB -1.713 36.372 38.000 0.142 0.000 1.024 506 I HN 0.609 nan 8.210 nan 0.000 0.402 507 Q N 0.263 120.063 119.800 -0.000 0.000 2.224 507 Q HA -0.257 3.793 4.340 -0.483 0.000 0.203 507 Q C 2.026 177.996 176.000 -0.049 0.000 0.970 507 Q CA 1.396 57.174 55.803 -0.042 0.000 0.865 507 Q CB -0.429 28.263 28.738 -0.077 0.000 0.922 507 Q HN 0.379 nan 8.270 nan 0.000 0.445 508 Q N 0.278 120.057 119.800 -0.034 0.000 2.378 508 Q HA 0.063 4.113 4.340 -0.483 0.000 0.205 508 Q C 1.019 177.009 176.000 -0.016 0.000 0.954 508 Q CA 1.643 57.430 55.803 -0.027 0.000 0.901 508 Q CB 0.247 28.968 28.738 -0.029 0.000 0.981 508 Q HN 0.657 nan 8.270 nan 0.000 0.483 509 G N -2.098 106.711 108.800 0.016 0.000 2.813 509 G HA2 -0.206 3.464 3.960 -0.483 0.000 0.194 509 G HA3 -0.206 3.464 3.960 -0.483 0.000 0.194 509 G C -0.475 174.470 174.900 0.074 0.000 1.010 509 G CA -0.347 44.763 45.100 0.017 0.000 0.771 509 G HN 0.249 nan 8.290 nan 0.000 0.485 510 W N 3.214 124.460 121.300 -0.089 0.000 2.274 510 W HA 0.510 4.875 4.660 -0.491 0.000 0.345 510 W C 0.280 176.778 176.519 -0.034 0.000 1.265 510 W CA 0.393 57.698 57.345 -0.066 0.000 1.293 510 W CB 0.509 29.930 29.460 -0.064 0.000 1.175 510 W HN 0.033 nan 8.180 nan 0.000 0.577 511 K N 5.613 125.638 120.400 -0.624 0.000 2.419 511 K HA 0.533 4.564 4.320 -0.483 0.000 0.244 511 K C -0.135 175.823 176.600 -1.070 0.000 1.045 511 K CA -0.643 55.276 56.287 -0.613 0.000 1.004 511 K CB 0.624 32.919 32.500 -0.342 0.000 1.376 511 K HN 0.453 nan 8.250 nan 0.000 0.460 512 A N 3.173 125.309 122.820 -1.140 0.000 2.488 512 A HA 0.201 4.231 4.320 -0.483 0.000 0.249 512 A C -1.655 175.606 177.584 -0.538 0.000 1.083 512 A CA -0.923 50.437 52.037 -1.127 0.000 0.768 512 A CB 0.016 18.735 19.000 -0.468 0.000 1.017 512 A HN 0.456 nan 8.150 nan 0.000 0.496 513 P HA 0.028 nan 4.420 nan 0.000 0.245 513 P C -0.050 177.139 177.300 -0.185 0.000 1.212 513 P CA -0.172 62.825 63.100 -0.171 0.000 0.774 513 P CB 0.134 31.819 31.700 -0.024 0.000 0.999 514 R N -0.527 119.759 120.500 -0.356 0.000 3.158 514 R HA -0.138 3.912 4.340 -0.483 0.000 0.244 514 R C 0.601 176.772 176.300 -0.214 0.000 0.900 514 R CA 1.011 56.724 56.100 -0.644 0.000 0.618 514 R CB -2.342 27.633 30.300 -0.542 0.000 1.061 514 R HN 0.339 nan 8.270 nan 0.000 0.471 515 G N -0.894 107.949 108.800 0.071 0.000 2.667 515 G HA2 0.479 4.149 3.960 -0.483 0.000 0.310 515 G HA3 0.479 4.149 3.960 -0.483 0.000 0.310 515 G C 0.535 175.554 174.900 0.197 0.000 1.259 515 G CA -0.382 44.791 45.100 0.121 0.000 1.019 515 G HN 0.256 nan 8.290 nan 0.000 0.496 516 R N -1.475 119.055 120.500 0.050 0.000 2.210 516 R HA 0.244 4.294 4.340 -0.483 0.000 0.203 516 R C -0.111 175.982 176.300 -0.345 0.000 1.010 516 R CA 0.621 56.632 56.100 -0.148 0.000 1.008 516 R CB -0.033 30.064 30.300 -0.338 0.000 0.923 516 R HN 0.361 nan 8.270 nan 0.000 0.469 517 F N 1.442 121.434 119.950 0.070 0.000 2.577 517 F HA 0.303 4.539 4.527 -0.485 0.000 0.342 517 F C -1.062 174.827 175.800 0.149 0.000 1.479 517 F CA -1.218 56.636 58.000 -0.243 0.000 1.110 517 F CB 0.950 39.615 39.000 -0.558 0.000 1.306 517 F HN -0.157 nan 8.300 nan 0.000 0.554 518 D N 1.685 122.390 120.400 0.510 0.000 2.280 518 D HA 0.201 4.551 4.640 -0.483 0.000 0.243 518 D C 0.157 176.789 176.300 0.554 0.000 1.129 518 D CA -0.075 54.239 54.000 0.524 0.000 0.848 518 D CB 2.406 43.540 40.800 0.557 0.000 1.107 518 D HN -0.056 nan 8.370 nan 0.000 0.471 519 V N 3.586 123.749 119.914 0.415 0.000 2.540 519 V HA -0.024 3.806 4.120 -0.483 0.000 0.297 519 V C 1.104 177.250 176.094 0.087 0.000 1.024 519 V CA -0.198 62.190 62.300 0.146 0.000 1.105 519 V CB 0.015 31.870 31.823 0.054 0.000 0.938 519 V HN 0.355 nan 8.190 nan 0.000 0.482 520 L N 8.073 129.248 121.223 -0.079 0.000 2.476 520 L HA 0.303 4.353 4.340 -0.483 0.000 0.264 520 L C -1.778 174.916 176.870 -0.294 0.000 1.224 520 L CA -1.183 53.483 54.840 -0.290 0.000 0.821 520 L CB 0.560 42.532 42.059 -0.145 0.000 1.101 520 L HN 0.490 nan 8.230 nan 0.000 0.488 521 P HA 0.277 nan 4.420 nan 0.000 0.292 521 P C -1.040 176.200 177.300 -0.099 0.000 1.283 521 P CA -0.629 62.278 63.100 -0.321 0.000 0.835 521 P CB 1.259 32.596 31.700 -0.605 0.000 1.017 522 L N 2.652 123.896 121.223 0.035 0.000 2.456 522 L HA 0.228 4.278 4.340 -0.483 0.000 0.272 522 L C 0.863 177.818 176.870 0.141 0.000 1.189 522 L CA -0.142 54.780 54.840 0.136 0.000 0.846 522 L CB 0.053 42.234 42.059 0.205 0.000 1.111 522 L HN 0.284 nan 8.230 nan 0.000 0.475 523 L N 5.135 126.475 121.223 0.196 0.000 2.384 523 L HA 0.429 4.479 4.340 -0.483 0.000 0.261 523 L C -0.677 176.198 176.870 0.008 0.000 1.024 523 L CA -0.317 54.564 54.840 0.069 0.000 0.899 523 L CB 0.737 42.900 42.059 0.173 0.000 1.243 523 L HN 0.504 nan 8.230 nan 0.000 0.449 524 L N 3.123 124.348 121.223 0.002 0.000 2.334 524 L HA 0.462 4.512 4.340 -0.483 0.000 0.277 524 L C -0.088 176.666 176.870 -0.194 0.000 1.075 524 L CA -0.310 54.505 54.840 -0.042 0.000 0.804 524 L CB 1.533 43.599 42.059 0.012 0.000 1.174 524 L HN 0.525 nan 8.230 nan 0.000 0.438 525 Q N 2.479 122.171 119.800 -0.181 0.000 2.327 525 Q HA 0.658 4.708 4.340 -0.483 0.000 0.270 525 Q C -1.460 174.382 176.000 -0.265 0.000 1.022 525 Q CA -0.603 55.043 55.803 -0.262 0.000 0.773 525 Q CB 2.020 30.642 28.738 -0.193 0.000 1.251 525 Q HN 0.784 nan 8.270 nan 0.000 0.457 526 A N 4.122 126.722 122.820 -0.367 0.000 2.318 526 A HA 0.442 4.473 4.320 -0.483 0.000 0.324 526 A C 0.264 177.340 177.584 -0.847 0.000 1.170 526 A CA -0.405 51.195 52.037 -0.728 0.000 0.810 526 A CB 0.776 19.601 19.000 -0.290 0.000 1.198 526 A HN 1.028 nan 8.150 nan 0.000 0.484 527 N N 0.528 118.334 118.700 -1.489 0.000 2.732 527 N HA -0.262 4.188 4.740 -0.483 0.000 0.250 527 N C 1.060 176.356 175.510 -0.357 0.000 1.097 527 N CA 2.663 55.313 53.050 -0.668 0.000 0.812 527 N CB -0.835 37.470 38.487 -0.302 0.000 1.148 527 N HN 2.083 nan 8.380 nan 0.000 0.572 528 G N -1.566 107.020 108.800 -0.358 0.000 2.232 528 G HA2 -0.292 3.378 3.960 -0.483 0.000 0.226 528 G HA3 -0.292 3.378 3.960 -0.483 0.000 0.226 528 G C 0.243 175.040 174.900 -0.171 0.000 0.996 528 G CA 0.241 45.204 45.100 -0.228 0.000 0.626 528 G HN 0.446 nan 8.290 nan 0.000 0.509 529 N N 1.819 120.395 118.700 -0.208 0.000 2.231 529 N HA 0.235 4.685 4.740 -0.483 0.000 0.223 529 N C -0.125 175.253 175.510 -0.220 0.000 1.329 529 N CA 0.355 53.319 53.050 -0.143 0.000 0.889 529 N CB 0.177 38.584 38.487 -0.133 0.000 1.125 529 N HN 0.306 nan 8.380 nan 0.000 0.447 530 D N 0.729 121.042 120.400 -0.146 0.000 2.382 530 D HA 0.174 4.524 4.640 -0.483 0.000 0.240 530 D C -1.847 174.181 176.300 -0.454 0.000 1.146 530 D CA -0.622 53.204 54.000 -0.290 0.000 0.897 530 D CB 0.029 40.797 40.800 -0.052 0.000 1.197 530 D HN 0.305 nan 8.370 nan 0.000 0.432 531 P HA 0.191 nan 4.420 nan 0.000 0.277 531 P C -0.749 176.301 177.300 -0.417 0.000 1.240 531 P CA -0.323 62.363 63.100 -0.690 0.000 0.798 531 P CB 1.226 32.142 31.700 -1.308 0.000 0.979 532 E N 0.705 120.715 120.200 -0.317 0.000 2.277 532 E HA 0.499 4.559 4.350 -0.483 0.000 0.266 532 E C -0.501 175.816 176.600 -0.472 0.000 0.901 532 E CA -0.990 55.191 56.400 -0.366 0.000 0.782 532 E CB 1.632 31.098 29.700 -0.391 0.000 1.228 532 E HN 0.352 nan 8.360 nan 0.000 0.424 533 L N 1.917 122.770 121.223 -0.618 0.000 2.379 533 L HA 0.544 4.594 4.340 -0.483 0.000 0.269 533 L C -0.875 175.396 176.870 -0.998 0.000 1.084 533 L CA -0.435 54.077 54.840 -0.547 0.000 0.802 533 L CB 0.419 42.293 42.059 -0.309 0.000 1.175 533 L HN 0.491 nan 8.230 nan 0.000 0.448 534 F N 0.326 120.095 119.950 -0.303 0.000 2.605 534 F HA 0.236 3.473 4.527 -2.151 0.000 0.320 534 F C -0.197 175.425 175.800 -0.297 0.000 1.159 534 F CA -0.584 57.116 58.000 -0.500 0.000 0.999 534 F CB 1.712 40.106 39.000 -1.009 0.000 1.258 534 F HN 0.362 nan 8.300 nan 0.000 0.464 535 Q N 4.474 124.257 119.800 -0.029 0.000 2.322 535 Q HA 0.501 4.551 4.340 -0.483 0.000 0.256 535 Q C -0.583 175.536 176.000 0.199 0.000 0.960 535 Q CA -0.480 55.380 55.803 0.095 0.000 0.934 535 Q CB 0.890 29.710 28.738 0.136 0.000 1.200 535 Q HN 0.692 nan 8.270 nan 0.000 0.435 536 I N 6.895 127.607 120.570 0.236 0.000 2.598 536 I HA 0.052 3.932 4.170 -0.483 0.000 0.284 536 I C -1.894 174.338 176.117 0.193 0.000 1.140 536 I CA -1.793 59.673 61.300 0.277 0.000 1.420 536 I CB 0.363 38.453 38.000 0.151 0.000 1.387 536 I HN 0.490 nan 8.210 nan 0.000 0.553 537 P HA -0.011 nan 4.420 nan 0.000 0.256 537 P C -1.956 175.399 177.300 0.093 0.000 1.173 537 P CA -0.658 62.522 63.100 0.133 0.000 0.768 537 P CB 0.088 31.854 31.700 0.109 0.000 0.758 538 P HA -0.256 nan 4.420 nan 0.000 0.217 538 P C 1.360 178.694 177.300 0.058 0.000 1.151 538 P CA 1.462 64.608 63.100 0.078 0.000 0.849 538 P CB -0.202 31.547 31.700 0.083 0.000 0.787 539 E N -0.233 119.998 120.200 0.052 0.000 2.409 539 E HA -0.120 3.940 4.350 -0.483 0.000 0.198 539 E C 1.656 178.273 176.600 0.029 0.000 1.024 539 E CA 0.920 57.342 56.400 0.037 0.000 0.861 539 E CB -1.002 28.717 29.700 0.032 0.000 0.788 539 E HN 0.336 nan 8.360 nan 0.000 0.521 540 L N 0.788 122.031 121.223 0.033 0.000 2.477 540 L HA 0.124 4.174 4.340 -0.483 0.000 0.220 540 L C 0.577 177.461 176.870 0.024 0.000 1.106 540 L CA 0.027 54.880 54.840 0.022 0.000 0.851 540 L CB 0.588 42.655 42.059 0.014 0.000 0.994 540 L HN -0.107 nan 8.230 nan 0.000 0.462 541 V N 2.384 122.315 119.914 0.029 0.000 2.304 541 V HA 0.122 3.952 4.120 -0.483 0.000 0.262 541 V C 0.082 176.199 176.094 0.039 0.000 1.061 541 V CA -0.552 61.762 62.300 0.024 0.000 0.872 541 V CB 1.040 32.870 31.823 0.012 0.000 1.077 541 V HN 0.054 nan 8.190 nan 0.000 0.480 542 L N 5.727 126.977 121.223 0.044 0.000 2.418 542 L HA 0.405 4.456 4.340 -0.483 0.000 0.274 542 L C 0.176 177.072 176.870 0.043 0.000 1.135 542 L CA 0.662 55.520 54.840 0.030 0.000 0.870 542 L CB 0.152 42.224 42.059 0.020 0.000 1.154 542 L HN 0.652 nan 8.230 nan 0.000 0.462 543 E N 3.412 123.621 120.200 0.015 0.000 2.263 543 E HA 0.630 4.690 4.350 -0.483 0.000 0.264 543 E C -1.388 175.164 176.600 -0.080 0.000 0.923 543 E CA -1.039 55.373 56.400 0.019 0.000 0.802 543 E CB 2.463 32.201 29.700 0.064 0.000 1.228 543 E HN 0.415 nan 8.360 nan 0.000 0.417 544 V N 3.212 123.060 119.914 -0.110 0.000 2.444 544 V HA 0.327 4.157 4.120 -0.483 0.000 0.294 544 V C -2.341 173.724 176.094 -0.048 0.000 1.022 544 V CA -1.873 60.310 62.300 -0.195 0.000 0.850 544 V CB 1.635 33.119 31.823 -0.565 0.000 0.992 544 V HN 0.558 nan 8.190 nan 0.000 0.426 545 P HA 0.305 nan 4.420 nan 0.000 0.282 545 P C -0.871 176.479 177.300 0.084 0.000 1.262 545 P CA -0.236 62.876 63.100 0.021 0.000 0.773 545 P CB 1.170 32.880 31.700 0.017 0.000 0.879 546 I N 5.245 125.906 120.570 0.152 0.000 2.312 546 I HA 0.269 4.149 4.170 -0.483 0.000 0.291 546 I C 1.241 177.571 176.117 0.354 0.000 1.031 546 I CA -0.184 61.278 61.300 0.270 0.000 1.293 546 I CB -0.172 38.063 38.000 0.392 0.000 1.403 546 I HN 0.417 nan 8.210 nan 0.000 0.484 547 R N 5.248 125.922 120.500 0.289 0.000 2.795 547 R HA 0.474 4.524 4.340 -0.483 0.000 0.275 547 R C -0.964 175.345 176.300 0.014 0.000 0.981 547 R CA -0.718 55.546 56.100 0.273 0.000 0.917 547 R CB 1.980 32.407 30.300 0.212 0.000 1.202 547 R HN 0.498 nan 8.270 nan 0.000 0.469 548 H N 3.257 122.136 119.070 -0.318 0.000 2.487 548 H HA 0.266 4.532 4.556 -0.483 0.000 0.333 548 H C -1.702 173.214 175.328 -0.687 0.000 1.114 548 H CA -2.027 53.602 56.048 -0.698 0.000 1.310 548 H CB 2.058 31.255 29.762 -0.942 0.000 1.462 548 H HN 0.397 nan 8.280 nan 0.000 0.516 549 P HA 0.063 nan 4.420 nan 0.000 0.258 549 P C 0.002 177.096 177.300 -0.343 0.000 1.319 549 P CA 0.658 63.146 63.100 -1.020 0.000 0.785 549 P CB 0.428 31.274 31.700 -1.423 0.000 1.252 550 K N -1.696 118.640 120.400 -0.107 0.000 2.824 550 K HA 0.174 4.204 4.320 -0.483 0.000 0.178 550 K C 0.340 176.947 176.600 0.012 0.000 1.749 550 K CA -0.010 56.200 56.287 -0.129 0.000 1.342 550 K CB 0.298 32.641 32.500 -0.262 0.000 1.902 550 K HN 0.016 nan 8.250 nan 0.000 0.618 551 F N 3.270 122.973 119.950 -0.412 0.000 2.451 551 F HA 0.104 4.341 4.527 -0.483 0.000 0.356 551 F C 0.351 175.865 175.800 -0.476 0.000 1.178 551 F CA -0.807 56.880 58.000 -0.522 0.000 1.210 551 F CB 0.509 38.919 39.000 -0.984 0.000 1.504 551 F HN -0.004 nan 8.300 nan 0.000 0.598 552 D N 2.141 122.558 120.400 0.027 0.000 2.203 552 D HA -0.239 4.111 4.640 -0.483 0.000 0.199 552 D C 2.059 178.405 176.300 0.077 0.000 0.997 552 D CA 1.418 55.455 54.000 0.062 0.000 0.863 552 D CB -0.118 40.754 40.800 0.120 0.000 0.928 552 D HN 0.667 nan 8.370 nan 0.000 0.458 553 W N -0.017 121.391 121.300 0.180 0.000 2.525 553 W HA -0.055 4.316 4.660 -0.483 0.000 0.259 553 W C 1.489 178.113 176.519 0.174 0.000 1.253 553 W CA -0.277 57.147 57.345 0.132 0.000 1.262 553 W CB -1.282 28.217 29.460 0.065 0.000 1.122 553 W HN -0.094 nan 8.180 nan 0.000 0.607 554 F N 3.791 123.336 119.950 -0.675 0.000 2.063 554 F HA -0.327 3.909 4.527 -0.484 0.000 0.298 554 F C 2.694 178.441 175.800 -0.088 0.000 1.109 554 F CA 3.604 61.281 58.000 -0.537 0.000 1.212 554 F CB -0.424 38.287 39.000 -0.483 0.000 0.973 554 F HN -0.115 nan 8.300 nan 0.000 0.480 555 K N -0.546 119.918 120.400 0.107 0.000 2.127 555 K HA -0.250 3.780 4.320 -0.483 0.000 0.208 555 K C 1.477 178.103 176.600 0.044 0.000 1.047 555 K CA 1.969 58.310 56.287 0.091 0.000 0.927 555 K CB -0.963 31.603 32.500 0.109 0.000 0.716 555 K HN 0.278 nan 8.250 nan 0.000 0.450 556 D N 1.225 121.670 120.400 0.075 0.000 2.351 556 D HA -0.092 4.258 4.640 -0.483 0.000 0.216 556 D C 1.832 178.161 176.300 0.049 0.000 0.968 556 D CA 0.791 54.841 54.000 0.083 0.000 0.899 556 D CB -0.079 40.802 40.800 0.134 0.000 0.907 556 D HN 0.304 nan 8.370 nan 0.000 0.514 557 L N -0.023 121.186 121.223 -0.023 0.000 2.291 557 L HA 0.010 4.060 4.340 -0.483 0.000 0.214 557 L C 1.457 178.319 176.870 -0.014 0.000 1.120 557 L CA 0.573 55.371 54.840 -0.069 0.000 0.799 557 L CB -0.412 41.476 42.059 -0.286 0.000 0.925 557 L HN 0.071 nan 8.230 nan 0.000 0.446 558 G N 1.054 109.860 108.800 0.009 0.000 2.298 558 G HA2 -0.271 3.399 3.960 -0.483 0.000 0.287 558 G HA3 -0.271 3.399 3.960 -0.483 0.000 0.287 558 G C -0.129 174.849 174.900 0.130 0.000 1.075 558 G CA -0.103 45.043 45.100 0.077 0.000 0.960 558 G HN 0.221 nan 8.290 nan 0.000 0.502 559 L N -0.377 120.859 121.223 0.021 0.000 2.322 559 L HA 0.810 4.860 4.340 -0.483 0.000 0.279 559 L C 0.567 177.375 176.870 -0.102 0.000 1.036 559 L CA -0.757 54.057 54.840 -0.043 0.000 0.807 559 L CB 1.783 43.740 42.059 -0.170 0.000 1.226 559 L HN 0.498 nan 8.230 nan 0.000 0.433 560 K N 1.504 121.684 120.400 -0.366 0.000 2.556 560 K HA 0.499 4.529 4.320 -0.483 0.000 0.274 560 K C -2.038 174.523 176.600 -0.065 0.000 0.966 560 K CA -1.014 55.157 56.287 -0.194 0.000 0.865 560 K CB 2.458 34.795 32.500 -0.271 0.000 1.444 560 K HN 0.548 nan 8.250 nan 0.000 0.433 561 W N 2.773 124.039 121.300 -0.057 0.000 3.083 561 W HA 0.359 4.732 4.660 -0.478 0.000 0.333 561 W C -1.131 175.479 176.519 0.153 0.000 1.217 561 W CA -0.898 56.475 57.345 0.048 0.000 1.170 561 W CB 1.793 31.188 29.460 -0.109 0.000 1.437 561 W HN 0.722 nan 8.180 nan 0.000 0.557 562 Y N 0.399 120.602 120.300 -0.160 0.000 2.301 562 Y HA 0.525 4.789 4.550 -0.477 0.000 0.328 562 Y C 1.018 177.127 175.900 0.349 0.000 1.242 562 Y CA 0.113 58.207 58.100 -0.011 0.000 1.323 562 Y CB 0.254 38.570 38.460 -0.240 0.000 1.266 562 Y HN 0.447 nan 8.280 nan 0.000 0.527 563 G N 1.558 110.601 108.800 0.405 0.000 2.551 563 G HA2 -0.006 3.664 3.960 -0.483 0.000 0.216 563 G HA3 -0.006 3.664 3.960 -0.483 0.000 0.216 563 G C -0.248 174.959 174.900 0.512 0.000 1.137 563 G CA -0.005 45.392 45.100 0.495 0.000 0.798 563 G HN 0.543 nan 8.290 nan 0.000 0.536 564 L N 2.695 124.170 121.223 0.421 0.000 2.264 564 L HA 0.482 4.532 4.340 -0.483 0.000 0.287 564 L C -2.334 174.642 176.870 0.176 0.000 1.039 564 L CA -2.708 52.283 54.840 0.251 0.000 0.829 564 L CB 1.486 43.639 42.059 0.157 0.000 1.211 564 L HN -0.174 nan 8.230 nan 0.000 0.427 565 P HA 0.367 nan 4.420 nan 0.000 0.292 565 P C -1.422 175.770 177.300 -0.181 0.000 1.326 565 P CA -0.380 62.546 63.100 -0.290 0.000 0.787 565 P CB 1.498 32.613 31.700 -0.975 0.000 0.903 566 A N 4.367 127.089 122.820 -0.164 0.000 2.702 566 A HA 0.358 4.388 4.320 -0.483 0.000 0.305 566 A C -0.285 177.061 177.584 -0.396 0.000 1.213 566 A CA -0.638 51.238 52.037 -0.269 0.000 0.745 566 A CB 0.647 19.506 19.000 -0.233 0.000 1.161 566 A HN 0.295 nan 8.150 nan 0.000 0.445 567 V N 2.780 122.312 119.914 -0.637 0.000 2.540 567 V HA 0.134 3.964 4.120 -0.483 0.000 0.297 567 V C 1.288 176.940 176.094 -0.738 0.000 1.024 567 V CA 1.554 63.413 62.300 -0.735 0.000 1.105 567 V CB 0.886 32.052 31.823 -1.094 0.000 0.938 567 V HN 1.077 nan 8.190 nan 0.000 0.482 568 S N 1.908 117.369 115.700 -0.399 0.000 2.666 568 S HA 0.047 4.227 4.470 -0.483 0.000 0.239 568 S C 0.924 175.445 174.600 -0.132 0.000 1.031 568 S CA -0.027 58.021 58.200 -0.253 0.000 1.015 568 S CB -0.053 63.043 63.200 -0.174 0.000 0.981 568 S HN 0.816 nan 8.310 nan 0.000 0.547 569 N N 1.310 119.931 118.700 -0.132 0.000 2.270 569 N HA 0.268 4.718 4.740 -0.483 0.000 0.198 569 N C 0.113 175.619 175.510 -0.006 0.000 1.117 569 N CA -0.183 52.826 53.050 -0.069 0.000 0.845 569 N CB -0.363 38.073 38.487 -0.086 0.000 0.980 569 N HN 0.398 nan 8.380 nan 0.000 0.486 570 M N 0.164 119.778 119.600 0.023 0.000 2.371 570 M HA 0.353 4.543 4.480 -0.483 0.000 0.301 570 M C -0.452 175.955 176.300 0.179 0.000 1.173 570 M CA -0.905 54.465 55.300 0.116 0.000 1.020 570 M CB 1.752 34.453 32.600 0.167 0.000 1.490 570 M HN 0.003 nan 8.290 nan 0.000 0.485 571 L N 2.085 123.412 121.223 0.174 0.000 2.313 571 L HA 0.502 4.552 4.340 -0.483 0.000 0.283 571 L C -1.418 175.545 176.870 0.156 0.000 1.013 571 L CA -0.926 54.008 54.840 0.156 0.000 0.816 571 L CB 1.260 43.367 42.059 0.079 0.000 1.236 571 L HN 0.530 nan 8.230 nan 0.000 0.419 572 L N 4.990 126.309 121.223 0.159 0.000 2.264 572 L HA 0.424 4.474 4.340 -0.483 0.000 0.289 572 L C -0.419 176.476 176.870 0.042 0.000 1.044 572 L CA 0.235 55.055 54.840 -0.034 0.000 0.807 572 L CB 1.304 43.334 42.059 -0.049 0.000 1.192 572 L HN 0.688 nan 8.230 nan 0.000 0.425 573 E N 5.729 125.868 120.200 -0.102 0.000 2.113 573 E HA 0.509 4.569 4.350 -0.483 0.000 0.273 573 E C -1.395 175.126 176.600 -0.131 0.000 0.924 573 E CA -0.402 55.953 56.400 -0.075 0.000 0.764 573 E CB 0.861 30.509 29.700 -0.086 0.000 1.104 573 E HN 0.710 nan 8.360 nan 0.000 0.406 574 I N 3.761 124.264 120.570 -0.113 0.000 2.466 574 I HA 0.324 4.204 4.170 -0.483 0.000 0.289 574 I C 0.844 176.717 176.117 -0.407 0.000 1.026 574 I CA -0.830 60.270 61.300 -0.333 0.000 1.078 574 I CB 2.017 39.811 38.000 -0.343 0.000 1.249 574 I HN 0.889 nan 8.210 nan 0.000 0.429 575 G N 4.332 112.825 108.800 -0.511 0.000 2.449 575 G HA2 -0.148 3.522 3.960 -0.483 0.000 0.304 575 G HA3 -0.148 3.522 3.960 -0.483 0.000 0.304 575 G C 1.039 175.960 174.900 0.034 0.000 0.962 575 G CA 1.005 46.008 45.100 -0.161 0.000 0.943 575 G HN 1.495 nan 8.290 nan 0.000 0.514 576 G N -2.095 106.689 108.800 -0.025 0.000 2.241 576 G HA2 -0.230 3.440 3.960 -0.483 0.000 0.244 576 G HA3 -0.230 3.440 3.960 -0.483 0.000 0.244 576 G C 0.514 175.382 174.900 -0.054 0.000 0.998 576 G CA 0.376 45.481 45.100 0.007 0.000 0.621 576 G HN 1.241 nan 8.290 nan 0.000 0.519 577 L N 0.996 122.131 121.223 -0.147 0.000 2.375 577 L HA 0.611 4.661 4.340 -0.483 0.000 0.271 577 L C 0.282 176.915 176.870 -0.394 0.000 1.107 577 L CA -0.514 54.127 54.840 -0.332 0.000 0.806 577 L CB 0.969 42.706 42.059 -0.536 0.000 1.146 577 L HN 0.201 nan 8.230 nan 0.000 0.447 578 E N 2.348 122.259 120.200 -0.482 0.000 2.165 578 E HA 0.405 4.465 4.350 -0.483 0.000 0.266 578 E C -1.542 174.767 176.600 -0.485 0.000 0.889 578 E CA -0.402 55.795 56.400 -0.339 0.000 0.756 578 E CB 1.666 31.272 29.700 -0.157 0.000 1.131 578 E HN 0.266 nan 8.360 nan 0.000 0.411 579 F N 1.744 121.668 119.950 -0.044 0.000 2.325 579 F HA 0.117 4.352 4.527 -0.486 0.000 0.369 579 F C 1.406 177.233 175.800 0.046 0.000 1.095 579 F CA -0.611 57.384 58.000 -0.009 0.000 1.082 579 F CB 1.399 40.372 39.000 -0.044 0.000 1.289 579 F HN 0.439 nan 8.300 nan 0.000 0.462 580 S N 1.338 117.149 115.700 0.186 0.000 2.562 580 S HA 0.342 4.522 4.470 -0.483 0.000 0.221 580 S C 0.700 175.415 174.600 0.192 0.000 0.975 580 S CA 0.196 58.489 58.200 0.156 0.000 0.918 580 S CB 0.096 63.361 63.200 0.109 0.000 0.772 580 S HN 0.515 nan 8.310 nan 0.000 0.531 581 A N 1.076 124.058 122.820 0.270 0.000 2.466 581 A HA 0.587 4.617 4.320 -0.483 0.000 0.291 581 A C -0.106 177.702 177.584 0.375 0.000 1.234 581 A CA -0.674 51.547 52.037 0.308 0.000 0.752 581 A CB 0.124 19.314 19.000 0.317 0.000 1.153 581 A HN 0.989 nan 8.150 nan 0.000 0.458 582 C N 0.878 120.346 119.300 0.280 0.000 3.327 582 C HA 0.478 4.648 4.460 -0.483 0.000 0.192 582 C C -2.638 172.482 174.990 0.216 0.000 1.603 582 C CA -1.887 57.271 59.018 0.234 0.000 1.222 582 C CB -0.254 27.648 27.740 0.270 0.000 1.981 582 C HN 0.577 nan 8.230 nan 0.000 0.563 583 P HA 0.246 nan 4.420 nan 0.000 0.264 583 P C -0.592 176.732 177.300 0.041 0.000 1.183 583 P CA 1.085 64.143 63.100 -0.070 0.000 0.763 583 P CB 0.416 32.049 31.700 -0.113 0.000 0.807 584 F N -0.058 119.830 119.950 -0.103 0.000 2.613 584 F HA 0.783 5.021 4.527 -0.481 0.000 0.314 584 F C -0.796 174.913 175.800 -0.152 0.000 1.075 584 F CA -1.249 56.697 58.000 -0.090 0.000 0.945 584 F CB 1.631 40.451 39.000 -0.299 0.000 1.310 584 F HN 0.412 nan 8.300 nan 0.000 0.467 585 S N 0.079 115.888 115.700 0.181 0.000 2.537 585 S HA 0.890 5.070 4.470 -0.483 0.000 0.270 585 S C -0.737 173.809 174.600 -0.090 0.000 1.142 585 S CA -0.194 58.026 58.200 0.033 0.000 0.870 585 S CB 1.378 64.644 63.200 0.111 0.000 1.112 585 S HN 1.443 nan 8.310 nan 0.000 0.466 586 G N 0.208 108.892 108.800 -0.192 0.000 3.244 586 G HA2 0.761 4.431 3.960 -0.483 0.000 0.197 586 G HA3 0.761 4.431 3.960 -0.483 0.000 0.197 586 G C -1.297 173.551 174.900 -0.087 0.000 1.531 586 G CA -0.202 44.684 45.100 -0.358 0.000 0.747 586 G HN 1.252 nan 8.290 nan 0.000 0.763 587 W N -1.641 119.649 121.300 -0.016 0.000 3.248 587 W HA 0.736 5.105 4.660 -0.485 0.000 0.311 587 W C -1.591 174.926 176.519 -0.004 0.000 1.258 587 W CA -2.372 54.974 57.345 0.003 0.000 1.191 587 W CB 0.159 29.668 29.460 0.080 0.000 1.389 587 W HN 0.463 nan 8.180 nan 0.000 0.561 588 Y N 2.809 123.289 120.300 0.298 0.000 2.480 588 Y HA 0.187 4.447 4.550 -0.483 0.000 0.338 588 Y C 1.039 176.995 175.900 0.093 0.000 1.220 588 Y CA -0.240 57.918 58.100 0.097 0.000 1.430 588 Y CB 0.932 39.343 38.460 -0.082 0.000 1.311 588 Y HN 0.463 nan 8.280 nan 0.000 0.575 589 M N 2.630 122.379 119.600 0.248 0.000 2.238 589 M HA 0.331 4.522 4.480 -0.483 0.000 0.350 589 M C 1.109 177.393 176.300 -0.026 0.000 1.138 589 M CA -0.049 55.319 55.300 0.114 0.000 1.040 589 M CB 1.272 33.917 32.600 0.075 0.000 1.639 589 M HN 0.869 nan 8.290 nan 0.000 0.451 590 G N 1.624 110.367 108.800 -0.095 0.000 2.505 590 G HA2 -0.315 3.355 3.960 -0.483 0.000 0.220 590 G HA3 -0.315 3.355 3.960 -0.483 0.000 0.220 590 G C 1.174 175.906 174.900 -0.281 0.000 1.145 590 G CA 1.788 46.744 45.100 -0.240 0.000 0.761 590 G HN 0.892 nan 8.290 nan 0.000 0.571 591 T N -0.870 113.572 114.554 -0.187 0.000 2.849 591 T HA -0.082 3.978 4.350 -0.483 0.000 0.270 591 T C 1.934 176.458 174.700 -0.292 0.000 1.066 591 T CA 1.698 63.646 62.100 -0.254 0.000 1.130 591 T CB -0.330 68.363 68.868 -0.292 0.000 0.864 591 T HN 0.531 nan 8.240 nan 0.000 0.481 592 E N 0.728 120.771 120.200 -0.262 0.000 2.118 592 E HA -0.057 4.003 4.350 -0.483 0.000 0.195 592 E C 2.026 178.333 176.600 -0.489 0.000 0.992 592 E CA 1.410 57.659 56.400 -0.252 0.000 0.804 592 E CB -0.276 29.411 29.700 -0.022 0.000 0.741 592 E HN 0.625 nan 8.360 nan 0.000 0.458 593 I N -0.190 119.916 120.570 -0.774 0.000 2.364 593 I HA -0.038 3.842 4.170 -0.483 0.000 0.241 593 I C 2.568 178.060 176.117 -1.041 0.000 1.082 593 I CA 0.835 61.404 61.300 -1.218 0.000 1.401 593 I CB -0.486 36.645 38.000 -1.449 0.000 1.126 593 I HN 0.095 nan 8.210 nan 0.000 0.429 594 G N 0.592 108.986 108.800 -0.677 0.000 2.422 594 G HA2 -0.124 3.546 3.960 -0.483 0.000 0.218 594 G HA3 -0.124 3.546 3.960 -0.483 0.000 0.218 594 G C 1.601 176.397 174.900 -0.173 0.000 1.146 594 G CA 0.976 45.872 45.100 -0.340 0.000 0.769 594 G HN 0.219 nan 8.290 nan 0.000 0.547 595 V N 0.195 119.972 119.914 -0.228 0.000 2.403 595 V HA 0.065 3.895 4.120 -0.483 0.000 0.239 595 V C 2.808 178.819 176.094 -0.139 0.000 1.041 595 V CA 1.006 63.212 62.300 -0.157 0.000 1.051 595 V CB -0.288 31.416 31.823 -0.198 0.000 0.704 595 V HN 0.115 nan 8.190 nan 0.000 0.472 596 R N 0.630 121.012 120.500 -0.197 0.000 2.051 596 R HA -0.023 4.027 4.340 -0.483 0.000 0.225 596 R C 2.008 178.244 176.300 -0.107 0.000 1.155 596 R CA 1.471 57.483 56.100 -0.147 0.000 0.945 596 R CB -1.155 29.049 30.300 -0.161 0.000 0.840 596 R HN 0.466 nan 8.270 nan 0.000 0.432 597 D N 0.233 120.483 120.400 -0.250 0.000 2.123 597 D HA -0.163 4.187 4.640 -0.483 0.000 0.196 597 D C 2.098 178.447 176.300 0.081 0.000 0.992 597 D CA 1.351 55.222 54.000 -0.214 0.000 0.833 597 D CB -0.252 40.007 40.800 -0.902 0.000 0.954 597 D HN 0.371 nan 8.370 nan 0.000 0.455 598 Y N -0.193 120.019 120.300 -0.146 0.000 2.269 598 Y HA -0.051 4.209 4.550 -0.484 0.000 0.294 598 Y C 2.488 178.433 175.900 0.074 0.000 1.120 598 Y CA 0.237 58.340 58.100 0.005 0.000 1.159 598 Y CB 0.206 38.637 38.460 -0.048 0.000 1.024 598 Y HN 0.016 nan 8.280 nan 0.000 0.532 599 C N -0.525 118.885 119.300 0.184 0.000 2.799 599 C HA 0.120 4.290 4.460 -0.483 0.000 0.267 599 C C 0.253 175.286 174.990 0.072 0.000 1.257 599 C CA -0.694 58.394 59.018 0.118 0.000 1.702 599 C CB -0.995 26.788 27.740 0.071 0.000 1.934 599 C HN 0.253 nan 8.230 nan 0.000 0.594 600 D N 1.931 122.367 120.400 0.062 0.000 2.455 600 D HA 0.024 4.374 4.640 -0.483 0.000 0.241 600 D C 1.089 177.426 176.300 0.061 0.000 1.138 600 D CA 0.368 54.391 54.000 0.039 0.000 0.877 600 D CB 0.460 41.281 40.800 0.035 0.000 1.187 600 D HN 0.218 nan 8.370 nan 0.000 0.451 601 N N 0.481 119.206 118.700 0.042 0.000 2.289 601 N HA -0.143 4.308 4.740 -0.483 0.000 0.184 601 N C 1.107 176.643 175.510 0.044 0.000 1.016 601 N CA 0.723 53.801 53.050 0.047 0.000 0.872 601 N CB -0.044 38.465 38.487 0.036 0.000 0.973 601 N HN 0.359 nan 8.380 nan 0.000 0.433 602 S N -0.411 115.314 115.700 0.041 0.000 2.660 602 S HA 0.287 4.467 4.470 -0.483 0.000 0.227 602 S C 0.981 175.609 174.600 0.047 0.000 0.948 602 S CA -0.402 57.821 58.200 0.037 0.000 0.948 602 S CB 0.647 63.869 63.200 0.036 0.000 0.779 602 S HN 0.014 nan 8.310 nan 0.000 0.487 603 R N 0.242 120.785 120.500 0.071 0.000 2.721 603 R HA 0.390 4.440 4.340 -0.483 0.000 0.104 603 R C 0.445 176.784 176.300 0.065 0.000 1.052 603 R CA -0.514 55.654 56.100 0.114 0.000 0.852 603 R CB -1.030 29.399 30.300 0.216 0.000 0.799 603 R HN 0.294 nan 8.270 nan 0.000 0.373 604 Y N 1.689 122.098 120.300 0.182 0.000 2.583 604 Y HA -0.004 4.255 4.550 -0.485 0.000 0.293 604 Y C 0.470 176.436 175.900 0.109 0.000 1.157 604 Y CA 0.383 58.583 58.100 0.168 0.000 1.315 604 Y CB -0.517 38.102 38.460 0.265 0.000 1.021 604 Y HN 0.464 nan 8.280 nan 0.000 0.536 605 N N 1.266 120.089 118.700 0.204 0.000 2.725 605 N HA -0.236 4.214 4.740 -0.483 0.000 0.280 605 N C 0.243 175.839 175.510 0.143 0.000 1.017 605 N CA 0.813 53.948 53.050 0.142 0.000 0.813 605 N CB -1.069 37.472 38.487 0.090 0.000 0.931 605 N HN 0.654 nan 8.380 nan 0.000 0.570 606 I N -2.148 118.518 120.570 0.159 0.000 3.941 606 I HA 0.159 4.039 4.170 -0.483 0.000 0.335 606 I C 1.312 177.525 176.117 0.159 0.000 1.402 606 I CA -0.563 60.815 61.300 0.130 0.000 1.112 606 I CB -0.044 37.996 38.000 0.067 0.000 1.043 606 I HN 0.173 nan 8.210 nan 0.000 0.395 607 L N 1.063 122.398 121.223 0.186 0.000 1.970 607 L HA -0.178 3.872 4.340 -0.483 0.000 0.212 607 L C 2.633 179.711 176.870 0.346 0.000 1.071 607 L CA 1.953 56.944 54.840 0.251 0.000 0.751 607 L CB -0.613 41.564 42.059 0.196 0.000 0.889 607 L HN 0.341 nan 8.230 nan 0.000 0.432 608 E N -0.003 120.399 120.200 0.336 0.000 2.048 608 E HA -0.302 3.758 4.350 -0.483 0.000 0.202 608 E C 2.006 178.665 176.600 0.098 0.000 1.021 608 E CA 2.051 58.581 56.400 0.218 0.000 0.825 608 E CB -0.183 29.590 29.700 0.122 0.000 0.756 608 E HN 0.534 nan 8.360 nan 0.000 0.454 609 E N 0.237 120.489 120.200 0.088 0.000 2.048 609 E HA -0.229 3.831 4.350 -0.483 0.000 0.202 609 E C 2.200 178.844 176.600 0.073 0.000 1.021 609 E CA 1.798 58.227 56.400 0.048 0.000 0.825 609 E CB -0.253 29.478 29.700 0.053 0.000 0.756 609 E HN 0.088 nan 8.360 nan 0.000 0.454 610 V N 1.182 121.201 119.914 0.174 0.000 2.490 610 V HA -0.265 3.565 4.120 -0.483 0.000 0.250 610 V C 2.246 178.490 176.094 0.250 0.000 1.061 610 V CA 1.727 64.216 62.300 0.314 0.000 1.064 610 V CB -0.793 31.272 31.823 0.403 0.000 0.670 610 V HN 0.372 nan 8.190 nan 0.000 0.461 611 A N -0.045 122.900 122.820 0.208 0.000 1.873 611 A HA -0.183 3.847 4.320 -0.483 0.000 0.215 611 A C 2.304 179.854 177.584 -0.057 0.000 1.186 611 A CA 1.706 53.840 52.037 0.162 0.000 0.616 611 A CB -0.379 18.783 19.000 0.270 0.000 0.823 611 A HN 0.522 nan 8.150 nan 0.000 0.442 612 K N 0.119 120.444 120.400 -0.124 0.000 2.009 612 K HA -0.157 3.873 4.320 -0.483 0.000 0.210 612 K C 1.918 178.335 176.600 -0.304 0.000 1.049 612 K CA 1.752 57.914 56.287 -0.207 0.000 0.929 612 K CB -0.220 32.176 32.500 -0.174 0.000 0.714 612 K HN 0.382 nan 8.250 nan 0.000 0.440 613 K N 0.254 120.401 120.400 -0.421 0.000 2.362 613 K HA -0.037 3.993 4.320 -0.483 0.000 0.200 613 K C 1.839 177.826 176.600 -1.021 0.000 1.046 613 K CA 0.953 56.719 56.287 -0.868 0.000 0.952 613 K CB -0.000 31.682 32.500 -1.363 0.000 0.753 613 K HN 0.217 nan 8.250 nan 0.000 0.466 614 M N 0.253 119.522 119.600 -0.551 0.000 2.556 614 M HA -0.032 4.158 4.480 -0.483 0.000 0.245 614 M C -0.353 175.788 176.300 -0.265 0.000 1.128 614 M CA 0.303 55.394 55.300 -0.348 0.000 1.069 614 M CB -0.019 32.565 32.600 -0.026 0.000 1.469 614 M HN 0.030 nan 8.290 nan 0.000 0.494 615 D N 1.869 122.110 120.400 -0.264 0.000 2.746 615 D HA -0.150 4.200 4.640 -0.483 0.000 0.241 615 D C -1.232 174.989 176.300 -0.131 0.000 1.140 615 D CA 0.481 54.360 54.000 -0.201 0.000 0.707 615 D CB -0.809 39.871 40.800 -0.201 0.000 1.034 615 D HN 0.274 nan 8.370 nan 0.000 0.423 616 L N 0.520 121.676 121.223 -0.112 0.000 2.334 616 L HA 0.459 4.509 4.340 -0.483 0.000 0.272 616 L C 0.737 177.530 176.870 -0.127 0.000 1.020 616 L CA -1.153 53.656 54.840 -0.051 0.000 0.812 616 L CB 1.298 43.397 42.059 0.067 0.000 1.264 616 L HN 0.081 nan 8.230 nan 0.000 0.439 617 D N 1.734 122.088 120.400 -0.076 0.000 2.342 617 D HA 0.129 4.479 4.640 -0.483 0.000 0.260 617 D C 0.461 176.603 176.300 -0.263 0.000 1.278 617 D CA 0.207 54.132 54.000 -0.124 0.000 0.910 617 D CB 0.643 41.421 40.800 -0.037 0.000 1.079 617 D HN 0.384 nan 8.370 nan 0.000 0.496 618 M N 2.732 122.017 119.600 -0.525 0.000 2.453 618 M HA 0.173 4.363 4.480 -0.483 0.000 0.239 618 M C 1.722 177.775 176.300 -0.412 0.000 1.151 618 M CA -0.194 54.476 55.300 -1.050 0.000 0.989 618 M CB 0.355 32.126 32.600 -1.380 0.000 1.548 618 M HN 0.345 nan 8.290 nan 0.000 0.479 619 R N 1.908 122.299 120.500 -0.182 0.000 2.062 619 R HA -0.047 4.003 4.340 -0.483 0.000 0.231 619 R C 0.575 176.902 176.300 0.046 0.000 1.136 619 R CA 1.116 57.181 56.100 -0.059 0.000 0.948 619 R CB -0.028 30.247 30.300 -0.043 0.000 0.845 619 R HN 0.357 nan 8.270 nan 0.000 0.430 620 K N 0.298 120.758 120.400 0.100 0.000 2.244 620 K HA 0.207 4.237 4.320 -0.483 0.000 0.260 620 K C 0.605 177.360 176.600 0.257 0.000 0.951 620 K CA -0.234 56.141 56.287 0.147 0.000 0.826 620 K CB 1.922 34.478 32.500 0.093 0.000 1.108 620 K HN -0.086 nan 8.250 nan 0.000 0.433 621 T N -1.080 113.609 114.554 0.224 0.000 2.803 621 T HA -0.223 3.837 4.350 -0.483 0.000 0.269 621 T C 1.684 176.433 174.700 0.083 0.000 1.052 621 T CA 1.653 63.850 62.100 0.161 0.000 1.136 621 T CB -0.607 68.299 68.868 0.064 0.000 0.864 621 T HN 0.670 nan 8.240 nan 0.000 0.467 622 S N 1.706 117.458 115.700 0.086 0.000 2.595 622 S HA -0.003 4.177 4.470 -0.483 0.000 0.235 622 S C 1.977 176.621 174.600 0.073 0.000 0.974 622 S CA 0.603 58.837 58.200 0.057 0.000 0.942 622 S CB -0.758 62.470 63.200 0.047 0.000 0.766 622 S HN 0.791 nan 8.310 nan 0.000 0.536 623 S N 1.404 117.182 115.700 0.130 0.000 2.548 623 S HA 0.280 4.460 4.470 -0.483 0.000 0.215 623 S C 0.862 175.539 174.600 0.129 0.000 0.976 623 S CA -0.108 58.176 58.200 0.141 0.000 0.908 623 S CB -0.897 62.421 63.200 0.196 0.000 0.781 623 S HN 0.590 nan 8.310 nan 0.000 0.519 624 L N 1.117 122.382 121.223 0.069 0.000 3.717 624 L HA -0.174 3.876 4.340 -0.483 0.000 0.414 624 L C 1.599 178.473 176.870 0.007 0.000 1.228 624 L CA 0.621 55.445 54.840 -0.027 0.000 0.918 624 L CB -2.507 39.550 42.059 -0.003 0.000 1.865 624 L HN 0.715 nan 8.230 nan 0.000 0.922 625 W N 0.051 121.370 121.300 0.032 0.000 2.381 625 W HA -0.123 4.247 4.660 -0.484 0.000 0.301 625 W C 1.775 178.326 176.519 0.054 0.000 1.205 625 W CA 1.350 58.719 57.345 0.040 0.000 1.285 625 W CB -0.798 28.679 29.460 0.028 0.000 1.133 625 W HN 0.241 nan 8.180 nan 0.000 0.521 626 K N 1.068 120.982 120.400 -0.811 0.000 2.074 626 K HA -0.201 3.829 4.320 -0.483 0.000 0.209 626 K C 1.516 177.986 176.600 -0.217 0.000 1.048 626 K CA 2.546 58.435 56.287 -0.663 0.000 0.926 626 K CB -0.405 31.534 32.500 -0.935 0.000 0.713 626 K HN 0.101 nan 8.250 nan 0.000 0.444 627 D N 0.495 120.783 120.400 -0.186 0.000 2.097 627 D HA -0.151 4.199 4.640 -0.483 0.000 0.195 627 D C 2.060 178.371 176.300 0.017 0.000 0.989 627 D CA 1.107 55.064 54.000 -0.072 0.000 0.827 627 D CB -0.040 40.722 40.800 -0.063 0.000 0.966 627 D HN 0.207 nan 8.370 nan 0.000 0.456 628 Q N 0.312 120.150 119.800 0.064 0.000 2.002 628 Q HA -0.176 3.874 4.340 -0.483 0.000 0.204 628 Q C 2.350 178.456 176.000 0.177 0.000 0.988 628 Q CA 1.518 57.398 55.803 0.129 0.000 0.843 628 Q CB -0.272 28.565 28.738 0.164 0.000 0.908 628 Q HN 0.301 nan 8.270 nan 0.000 0.420 629 A N 1.027 123.978 122.820 0.219 0.000 1.873 629 A HA -0.235 3.795 4.320 -0.483 0.000 0.218 629 A C 2.094 179.811 177.584 0.221 0.000 1.193 629 A CA 1.602 53.808 52.037 0.282 0.000 0.629 629 A CB -0.999 18.196 19.000 0.325 0.000 0.826 629 A HN 0.393 nan 8.150 nan 0.000 0.447 630 L N 0.162 121.466 121.223 0.134 0.000 2.034 630 L HA -0.228 3.822 4.340 -0.483 0.000 0.217 630 L C 2.398 179.319 176.870 0.085 0.000 1.077 630 L CA 2.494 57.386 54.840 0.087 0.000 0.769 630 L CB -0.707 41.358 42.059 0.010 0.000 0.890 630 L HN 0.196 nan 8.230 nan 0.000 0.435 631 V N -0.277 119.688 119.914 0.085 0.000 2.295 631 V HA -0.254 3.576 4.120 -0.483 0.000 0.246 631 V C 2.649 178.792 176.094 0.083 0.000 1.049 631 V CA 1.942 64.288 62.300 0.077 0.000 1.024 631 V CB -0.784 31.089 31.823 0.083 0.000 0.648 631 V HN 0.483 nan 8.190 nan 0.000 0.447 632 E N 0.116 120.406 120.200 0.150 0.000 2.031 632 E HA -0.170 3.890 4.350 -0.483 0.000 0.193 632 E C 2.209 178.841 176.600 0.053 0.000 0.994 632 E CA 1.427 57.924 56.400 0.161 0.000 0.800 632 E CB -0.434 29.476 29.700 0.349 0.000 0.752 632 E HN 0.561 nan 8.360 nan 0.000 0.447 633 I N 1.457 122.140 120.570 0.189 0.000 2.145 633 I HA -0.353 3.527 4.170 -0.483 0.000 0.244 633 I C 1.809 177.970 176.117 0.073 0.000 1.075 633 I CA 1.553 62.997 61.300 0.239 0.000 1.332 633 I CB -0.435 37.764 38.000 0.330 0.000 1.033 633 I HN 0.087 nan 8.210 nan 0.000 0.410 634 N N 0.569 119.284 118.700 0.025 0.000 2.331 634 N HA -0.041 4.409 4.740 -0.483 0.000 0.180 634 N C 1.831 177.292 175.510 -0.082 0.000 1.019 634 N CA 0.853 53.880 53.050 -0.038 0.000 0.881 634 N CB -0.075 38.392 38.487 -0.032 0.000 0.972 634 N HN 0.320 nan 8.380 nan 0.000 0.435 635 I N 0.230 120.720 120.570 -0.133 0.000 2.394 635 I HA -0.201 3.679 4.170 -0.483 0.000 0.251 635 I C 2.152 178.060 176.117 -0.349 0.000 1.136 635 I CA 0.540 61.705 61.300 -0.225 0.000 1.425 635 I CB -0.176 37.648 38.000 -0.293 0.000 1.079 635 I HN 0.175 nan 8.210 nan 0.000 0.425 636 A N 0.465 122.993 122.820 -0.488 0.000 1.855 636 A HA -0.148 3.882 4.320 -0.483 0.000 0.215 636 A C 2.405 179.933 177.584 -0.093 0.000 1.191 636 A CA 1.558 53.291 52.037 -0.507 0.000 0.613 636 A CB -0.980 17.488 19.000 -0.886 0.000 0.829 636 A HN 0.189 nan 8.150 nan 0.000 0.442 637 V N 0.332 120.227 119.914 -0.031 0.000 2.231 637 V HA -0.332 3.498 4.120 -0.483 0.000 0.250 637 V C 2.626 178.737 176.094 0.028 0.000 1.058 637 V CA 2.339 64.655 62.300 0.026 0.000 1.022 637 V CB -0.901 30.842 31.823 -0.133 0.000 0.640 637 V HN 0.588 nan 8.190 nan 0.000 0.445 638 L N -1.514 119.677 121.223 -0.054 0.000 2.079 638 L HA -0.230 3.820 4.340 -0.483 0.000 0.210 638 L C 2.465 179.361 176.870 0.044 0.000 1.081 638 L CA 2.033 56.855 54.840 -0.032 0.000 0.752 638 L CB -0.776 41.258 42.059 -0.042 0.000 0.896 638 L HN 0.447 nan 8.230 nan 0.000 0.433 639 Y N 0.875 121.122 120.300 -0.088 0.000 2.097 639 Y HA -0.311 3.949 4.550 -0.483 0.000 0.282 639 Y C 2.792 178.676 175.900 -0.027 0.000 1.152 639 Y CA 1.818 59.856 58.100 -0.103 0.000 1.136 639 Y CB -0.412 37.910 38.460 -0.230 0.000 0.975 639 Y HN 0.090 nan 8.280 nan 0.000 0.498 640 S N 0.431 116.080 115.700 -0.085 0.000 2.351 640 S HA -0.212 3.968 4.470 -0.483 0.000 0.220 640 S C 1.817 176.352 174.600 -0.108 0.000 1.035 640 S CA 1.600 59.725 58.200 -0.125 0.000 1.031 640 S CB -1.051 62.202 63.200 0.088 0.000 0.928 640 S HN 0.443 nan 8.310 nan 0.000 0.433 641 F N 2.236 122.111 119.950 -0.125 0.000 2.087 641 F HA -0.217 4.019 4.527 -0.484 0.000 0.299 641 F C 2.740 178.463 175.800 -0.129 0.000 1.100 641 F CA 1.551 59.498 58.000 -0.089 0.000 1.226 641 F CB -0.798 38.174 39.000 -0.047 0.000 0.983 641 F HN 0.279 nan 8.300 nan 0.000 0.479 642 Q N -1.040 118.772 119.800 0.020 0.000 2.167 642 Q HA -0.145 3.905 4.340 -0.483 0.000 0.202 642 Q C 2.345 178.242 176.000 -0.171 0.000 0.970 642 Q CA 1.596 57.353 55.803 -0.077 0.000 0.855 642 Q CB -0.437 28.249 28.738 -0.088 0.000 0.911 642 Q HN 0.307 nan 8.270 nan 0.000 0.438 643 S N 1.233 116.752 115.700 -0.301 0.000 2.368 643 S HA -0.096 4.084 4.470 -0.483 0.000 0.224 643 S C 0.883 175.366 174.600 -0.196 0.000 1.029 643 S CA 1.132 59.140 58.200 -0.321 0.000 0.988 643 S CB -0.046 62.852 63.200 -0.504 0.000 0.838 643 S HN 0.315 nan 8.310 nan 0.000 0.462 644 D N 1.156 121.444 120.400 -0.187 0.000 2.325 644 D HA 0.129 4.479 4.640 -0.483 0.000 0.234 644 D C 0.012 176.234 176.300 -0.130 0.000 1.122 644 D CA 0.115 54.021 54.000 -0.156 0.000 0.850 644 D CB -0.012 40.672 40.800 -0.194 0.000 0.921 644 D HN 0.009 nan 8.370 nan 0.000 0.513 645 K N -0.454 119.879 120.400 -0.111 0.000 3.071 645 K HA -0.147 3.883 4.320 -0.483 0.000 0.262 645 K C -0.538 176.018 176.600 -0.073 0.000 0.977 645 K CA 0.265 56.502 56.287 -0.084 0.000 0.721 645 K CB -2.254 30.200 32.500 -0.076 0.000 1.293 645 K HN 0.120 nan 8.250 nan 0.000 0.475 646 V N 0.997 120.871 119.914 -0.065 0.000 2.435 646 V HA 0.173 4.003 4.120 -0.483 0.000 0.290 646 V C 0.894 177.053 176.094 0.108 0.000 1.030 646 V CA -0.708 61.581 62.300 -0.018 0.000 0.881 646 V CB 1.953 33.683 31.823 -0.154 0.000 0.983 646 V HN 0.262 nan 8.190 nan 0.000 0.445 647 T N 6.422 121.010 114.554 0.056 0.000 2.908 647 T HA 0.396 4.456 4.350 -0.483 0.000 0.301 647 T C -0.248 174.519 174.700 0.111 0.000 1.019 647 T CA 0.874 62.942 62.100 -0.054 0.000 1.152 647 T CB -0.026 68.665 68.868 -0.295 0.000 0.966 647 T HN 0.555 nan 8.240 nan 0.000 0.540 648 I N 2.511 123.085 120.570 0.008 0.000 2.984 648 I HA 0.651 4.531 4.170 -0.483 0.000 0.303 648 I C -1.610 174.521 176.117 0.024 0.000 1.381 648 I CA -0.968 60.363 61.300 0.051 0.000 0.988 648 I CB 2.030 39.990 38.000 -0.067 0.000 1.307 648 I HN 0.434 nan 8.210 nan 0.000 0.460 649 V N 4.742 124.718 119.914 0.103 0.000 2.760 649 V HA 0.480 4.310 4.120 -0.483 0.000 0.309 649 V C -1.370 174.762 176.094 0.063 0.000 1.077 649 V CA -0.325 62.040 62.300 0.108 0.000 0.910 649 V CB 2.249 34.223 31.823 0.252 0.000 1.008 649 V HN 0.867 nan 8.190 nan 0.000 0.424 650 D N 4.054 124.470 120.400 0.027 0.000 2.329 650 D HA 0.218 4.568 4.640 -0.483 0.000 0.246 650 D C 1.305 177.582 176.300 -0.039 0.000 1.111 650 D CA 0.082 54.075 54.000 -0.011 0.000 0.941 650 D CB 0.549 41.313 40.800 -0.060 0.000 1.169 650 D HN 0.733 nan 8.370 nan 0.000 0.441 651 H N 0.517 119.513 119.070 -0.123 0.000 2.457 651 H HA -0.177 4.089 4.556 -0.484 0.000 0.297 651 H C 0.946 176.169 175.328 -0.176 0.000 1.092 651 H CA 1.421 57.361 56.048 -0.180 0.000 1.309 651 H CB -0.611 28.985 29.762 -0.276 0.000 1.382 651 H HN 0.541 nan 8.280 nan 0.000 0.535 652 H N 0.669 119.547 119.070 -0.320 0.000 2.299 652 H HA -0.071 4.195 4.556 -0.483 0.000 0.302 652 H C 2.522 177.827 175.328 -0.037 0.000 1.078 652 H CA 1.441 57.397 56.048 -0.155 0.000 1.323 652 H CB -0.243 29.393 29.762 -0.210 0.000 1.381 652 H HN 0.397 nan 8.280 nan 0.000 0.498 653 S N 0.528 116.278 115.700 0.084 0.000 2.368 653 S HA -0.123 4.057 4.470 -0.483 0.000 0.225 653 S C 2.418 177.083 174.600 0.108 0.000 1.030 653 S CA 1.189 59.440 58.200 0.085 0.000 0.999 653 S CB -0.297 62.942 63.200 0.065 0.000 0.844 653 S HN 0.469 nan 8.310 nan 0.000 0.459 654 A N 0.867 123.751 122.820 0.107 0.000 1.902 654 A HA -0.069 3.961 4.320 -0.483 0.000 0.217 654 A C 2.477 180.155 177.584 0.157 0.000 1.181 654 A CA 2.361 54.481 52.037 0.139 0.000 0.623 654 A CB -1.620 17.453 19.000 0.121 0.000 0.818 654 A HN 0.783 nan 8.150 nan 0.000 0.443 655 T N -2.198 112.433 114.554 0.129 0.000 2.821 655 T HA -0.130 3.931 4.350 -0.483 0.000 0.267 655 T C 1.748 176.573 174.700 0.208 0.000 1.046 655 T CA 1.375 63.574 62.100 0.165 0.000 1.139 655 T CB -0.327 68.606 68.868 0.108 0.000 0.871 655 T HN 0.590 nan 8.240 nan 0.000 0.454 656 E N 1.200 121.497 120.200 0.162 0.000 2.051 656 E HA -0.148 3.912 4.350 -0.483 0.000 0.192 656 E C 2.365 179.054 176.600 0.149 0.000 0.991 656 E CA 1.373 57.859 56.400 0.143 0.000 0.799 656 E CB -0.222 29.545 29.700 0.111 0.000 0.748 656 E HN 0.553 nan 8.360 nan 0.000 0.449 657 S N 0.320 116.118 115.700 0.162 0.000 2.370 657 S HA -0.166 4.014 4.470 -0.483 0.000 0.226 657 S C 1.533 176.257 174.600 0.206 0.000 1.033 657 S CA 1.157 59.456 58.200 0.165 0.000 1.011 657 S CB -0.450 62.853 63.200 0.172 0.000 0.852 657 S HN 0.354 nan 8.310 nan 0.000 0.457 658 F N 2.394 122.412 119.950 0.114 0.000 2.134 658 F HA -0.085 4.152 4.527 -0.483 0.000 0.299 658 F C 1.876 177.772 175.800 0.161 0.000 1.097 658 F CA 0.890 58.978 58.000 0.146 0.000 1.264 658 F CB -0.307 38.761 39.000 0.112 0.000 1.001 658 F HN 0.080 nan 8.300 nan 0.000 0.479 659 I N 0.682 121.317 120.570 0.109 0.000 2.163 659 I HA -0.327 3.553 4.170 -0.483 0.000 0.243 659 I C 2.446 178.537 176.117 -0.043 0.000 1.085 659 I CA 1.606 62.916 61.300 0.016 0.000 1.347 659 I CB -1.435 36.624 38.000 0.098 0.000 1.044 659 I HN 0.206 nan 8.210 nan 0.000 0.408 660 K N 0.118 120.529 120.400 0.018 0.000 2.063 660 K HA -0.283 3.747 4.320 -0.483 0.000 0.208 660 K C 2.355 178.955 176.600 0.000 0.000 1.048 660 K CA 1.861 58.160 56.287 0.020 0.000 0.928 660 K CB -0.259 32.274 32.500 0.054 0.000 0.713 660 K HN 0.336 nan 8.250 nan 0.000 0.442 661 H N 0.228 119.227 119.070 -0.118 0.000 2.353 661 H HA -0.036 4.230 4.556 -0.483 0.000 0.300 661 H C 1.954 177.154 175.328 -0.214 0.000 1.090 661 H CA 2.168 58.125 56.048 -0.151 0.000 1.327 661 H CB -0.049 29.612 29.762 -0.168 0.000 1.383 661 H HN 0.155 nan 8.280 nan 0.000 0.508 662 M N 0.105 119.423 119.600 -0.470 0.000 2.080 662 M HA -0.174 4.016 4.480 -0.483 0.000 0.260 662 M C 2.113 178.372 176.300 -0.068 0.000 1.068 662 M CA 2.107 57.196 55.300 -0.351 0.000 1.109 662 M CB -0.147 32.293 32.600 -0.266 0.000 1.342 662 M HN 0.459 nan 8.290 nan 0.000 0.405 663 E N -0.013 120.143 120.200 -0.074 0.000 2.110 663 E HA -0.177 3.883 4.350 -0.483 0.000 0.193 663 E C 1.666 178.263 176.600 -0.006 0.000 0.988 663 E CA 1.008 57.400 56.400 -0.013 0.000 0.804 663 E CB -0.172 29.512 29.700 -0.028 0.000 0.745 663 E HN 0.513 nan 8.360 nan 0.000 0.458 664 N N 0.878 119.542 118.700 -0.061 0.000 2.171 664 N HA -0.127 4.323 4.740 -0.483 0.000 0.184 664 N C 1.631 177.089 175.510 -0.086 0.000 1.021 664 N CA 0.837 53.859 53.050 -0.046 0.000 0.854 664 N CB -0.135 38.343 38.487 -0.015 0.000 0.994 664 N HN 0.152 nan 8.380 nan 0.000 0.426 665 E N 0.294 120.361 120.200 -0.222 0.000 2.110 665 E HA -0.127 3.933 4.350 -0.483 0.000 0.193 665 E C 1.850 178.321 176.600 -0.214 0.000 0.988 665 E CA 0.784 57.011 56.400 -0.288 0.000 0.804 665 E CB -0.390 28.996 29.700 -0.523 0.000 0.745 665 E HN 0.484 nan 8.360 nan 0.000 0.458 666 Y N 1.300 121.518 120.300 -0.138 0.000 2.200 666 Y HA -0.172 4.089 4.550 -0.483 0.000 0.290 666 Y C 2.580 178.453 175.900 -0.046 0.000 1.137 666 Y CA 1.918 59.977 58.100 -0.068 0.000 1.163 666 Y CB -0.094 38.334 38.460 -0.054 0.000 0.988 666 Y HN 0.083 nan 8.280 nan 0.000 0.518 667 R N -1.724 118.828 120.500 0.087 0.000 2.236 667 R HA 0.027 4.077 4.340 -0.483 0.000 0.208 667 R C 1.308 177.614 176.300 0.010 0.000 1.036 667 R CA 1.506 57.633 56.100 0.045 0.000 1.001 667 R CB -0.947 29.372 30.300 0.033 0.000 0.896 667 R HN 0.229 nan 8.270 nan 0.000 0.464 668 C N -0.852 118.440 119.300 -0.014 0.000 3.019 668 C HA 0.400 4.570 4.460 -0.483 0.000 0.295 668 C C 2.014 176.982 174.990 -0.035 0.000 1.256 668 C CA -0.394 58.615 59.018 -0.015 0.000 1.706 668 C CB -0.218 27.523 27.740 0.002 0.000 2.153 668 C HN 0.568 nan 8.230 nan 0.000 0.618 669 R N -0.026 120.428 120.500 -0.078 0.000 2.556 669 R HA 0.280 4.330 4.340 -0.483 0.000 0.276 669 R C 1.314 177.546 176.300 -0.114 0.000 0.931 669 R CA 0.945 56.985 56.100 -0.100 0.000 1.061 669 R CB 0.524 30.734 30.300 -0.151 0.000 1.432 669 R HN 0.377 nan 8.270 nan 0.000 0.547 670 G N -0.004 108.724 108.800 -0.121 0.000 2.141 670 G HA2 -0.134 3.536 3.960 -0.483 0.000 0.242 670 G HA3 -0.134 3.536 3.960 -0.483 0.000 0.242 670 G C 0.145 174.881 174.900 -0.274 0.000 0.982 670 G CA 0.068 45.109 45.100 -0.098 0.000 0.662 670 G HN 0.826 nan 8.290 nan 0.000 0.527 671 G N -2.373 106.056 108.800 -0.619 0.000 2.337 671 G HA2 0.535 4.205 3.960 -0.483 0.000 0.298 671 G HA3 0.535 4.205 3.960 -0.483 0.000 0.298 671 G C -0.873 173.579 174.900 -0.747 0.000 1.335 671 G CA 0.427 44.857 45.100 -1.117 0.000 0.875 671 G HN 1.911 nan 8.290 nan 0.000 0.579 672 C N 2.141 121.114 119.300 -0.545 0.000 2.887 672 C HA 0.667 4.837 4.460 -0.483 0.000 0.379 672 C C -2.547 172.329 174.990 -0.189 0.000 1.064 672 C CA -1.058 57.789 59.018 -0.285 0.000 1.282 672 C CB 1.072 28.655 27.740 -0.261 0.000 1.749 672 C HN 0.723 nan 8.230 nan 0.000 0.489 673 P HA 0.411 nan 4.420 nan 0.000 0.267 673 P C -0.664 176.525 177.300 -0.185 0.000 1.205 673 P CA 0.563 63.240 63.100 -0.705 0.000 0.765 673 P CB 1.152 32.288 31.700 -0.939 0.000 0.828 674 A N 2.499 125.288 122.820 -0.051 0.000 2.488 674 A HA 0.381 4.411 4.320 -0.483 0.000 0.295 674 A C -1.102 176.548 177.584 0.111 0.000 1.045 674 A CA -0.569 51.537 52.037 0.115 0.000 0.703 674 A CB 1.236 20.446 19.000 0.349 0.000 1.271 674 A HN 0.447 nan 8.150 nan 0.000 0.400 675 D N 2.088 122.541 120.400 0.089 0.000 2.456 675 D HA 0.139 4.490 4.640 -0.483 0.000 0.219 675 D C 0.838 177.281 176.300 0.239 0.000 1.126 675 D CA -0.462 53.623 54.000 0.141 0.000 0.890 675 D CB 0.270 41.109 40.800 0.065 0.000 1.025 675 D HN 0.591 nan 8.370 nan 0.000 0.511 676 W N 3.850 125.187 121.300 0.063 0.000 2.305 676 W HA -0.287 4.083 4.660 -0.483 0.000 0.308 676 W C 1.765 178.313 176.519 0.050 0.000 1.226 676 W CA 1.279 58.648 57.345 0.039 0.000 1.253 676 W CB -0.005 29.455 29.460 -0.001 0.000 1.146 676 W HN 0.306 nan 8.180 nan 0.000 0.507 677 V N -0.594 119.628 119.914 0.512 0.000 2.380 677 V HA -0.330 3.500 4.120 -0.483 0.000 0.251 677 V C 1.575 177.798 176.094 0.214 0.000 1.063 677 V CA 2.155 64.690 62.300 0.392 0.000 1.055 677 V CB -0.963 31.085 31.823 0.374 0.000 0.657 677 V HN 0.318 nan 8.190 nan 0.000 0.455 678 W N -1.340 119.962 121.300 0.003 0.000 2.704 678 W HA 0.218 4.587 4.660 -0.485 0.000 0.266 678 W C 2.179 178.606 176.519 -0.154 0.000 1.266 678 W CA 0.024 57.336 57.345 -0.056 0.000 1.377 678 W CB -0.048 29.398 29.460 -0.023 0.000 1.082 678 W HN 0.091 nan 8.180 nan 0.000 0.608 679 I N -0.216 120.339 120.570 -0.025 0.000 2.353 679 I HA -0.078 3.802 4.170 -0.483 0.000 0.248 679 I C 0.665 176.592 176.117 -0.317 0.000 1.119 679 I CA 0.790 61.945 61.300 -0.241 0.000 1.417 679 I CB -1.553 36.241 38.000 -0.344 0.000 1.078 679 I HN -0.420 nan 8.210 nan 0.000 0.421 680 V N 3.876 123.515 119.914 -0.457 0.000 2.521 680 V HA 0.077 3.907 4.120 -0.483 0.000 0.286 680 V C -1.926 173.982 176.094 -0.309 0.000 1.034 680 V CA -1.007 60.990 62.300 -0.504 0.000 1.045 680 V CB 0.127 31.398 31.823 -0.919 0.000 0.974 680 V HN 0.117 nan 8.190 nan 0.000 0.480 681 P HA 0.138 nan 4.420 nan 0.000 0.267 681 P C -1.991 175.166 177.300 -0.238 0.000 1.200 681 P CA -0.978 61.985 63.100 -0.229 0.000 0.772 681 P CB 0.072 31.640 31.700 -0.220 0.000 0.855 682 P HA -0.045 nan 4.420 nan 0.000 0.231 682 P C 0.140 177.319 177.300 -0.202 0.000 1.158 682 P CA 1.358 64.330 63.100 -0.214 0.000 0.763 682 P CB -0.133 31.435 31.700 -0.221 0.000 0.805 683 M N -6.103 113.339 119.600 -0.263 0.000 2.575 683 M HA 0.562 4.752 4.480 -0.483 0.000 0.284 683 M C -0.226 175.937 176.300 -0.230 0.000 1.253 683 M CA -0.756 54.403 55.300 -0.235 0.000 0.861 683 M CB 2.011 34.451 32.600 -0.266 0.000 1.733 683 M HN -0.389 nan 8.290 nan 0.000 0.462 684 S N 0.446 116.070 115.700 -0.126 0.000 3.473 684 S HA -0.188 3.992 4.470 -0.483 0.000 0.339 684 S C 1.150 175.711 174.600 -0.064 0.000 1.148 684 S CA 0.949 59.116 58.200 -0.056 0.000 0.969 684 S CB -2.004 61.221 63.200 0.042 0.000 0.936 684 S HN 1.255 nan 8.310 nan 0.000 0.530 685 G N 2.384 111.127 108.800 -0.095 0.000 2.766 685 G HA2 -0.397 3.273 3.960 -0.483 0.000 0.222 685 G HA3 -0.397 3.273 3.960 -0.483 0.000 0.222 685 G C 1.464 176.279 174.900 -0.141 0.000 1.225 685 G CA 1.915 46.980 45.100 -0.057 0.000 0.784 685 G HN 1.402 nan 8.290 nan 0.000 0.631 686 S N 0.819 116.160 115.700 -0.598 0.000 2.547 686 S HA 0.026 4.206 4.470 -0.483 0.000 0.235 686 S C 2.159 176.705 174.600 -0.089 0.000 0.980 686 S CA 1.130 58.803 58.200 -0.877 0.000 0.941 686 S CB -0.456 61.968 63.200 -1.294 0.000 0.763 686 S HN 0.815 nan 8.310 nan 0.000 0.532 687 I N 0.377 120.950 120.570 0.005 0.000 3.793 687 I HA 0.200 4.080 4.170 -0.483 0.000 0.315 687 I C 0.546 176.793 176.117 0.216 0.000 1.275 687 I CA -0.165 61.218 61.300 0.138 0.000 1.214 687 I CB -0.694 37.390 38.000 0.139 0.000 1.018 687 I HN 0.214 nan 8.210 nan 0.000 0.439 688 T N -0.961 113.706 114.554 0.189 0.000 2.907 688 T HA 0.401 4.461 4.350 -0.483 0.000 0.284 688 T C -1.379 173.484 174.700 0.272 0.000 1.004 688 T CA -1.847 60.372 62.100 0.198 0.000 1.063 688 T CB 1.483 70.414 68.868 0.104 0.000 0.992 688 T HN -0.041 nan 8.240 nan 0.000 0.483 689 P HA -0.085 nan 4.420 nan 0.000 0.220 689 P C 1.780 179.271 177.300 0.318 0.000 1.148 689 P CA 0.944 64.233 63.100 0.314 0.000 0.803 689 P CB -0.299 31.532 31.700 0.218 0.000 0.782 690 V N -3.633 116.410 119.914 0.215 0.000 2.594 690 V HA -0.200 3.630 4.120 -0.483 0.000 0.253 690 V C 2.394 178.531 176.094 0.073 0.000 1.069 690 V CA 1.207 63.595 62.300 0.146 0.000 1.082 690 V CB -2.289 29.547 31.823 0.022 0.000 0.680 690 V HN -0.107 nan 8.190 nan 0.000 0.469 691 F N 1.868 121.762 119.950 -0.092 0.000 2.126 691 F HA -0.188 4.049 4.527 -0.484 0.000 0.299 691 F C 2.457 178.354 175.800 0.162 0.000 1.096 691 F CA 2.296 60.230 58.000 -0.110 0.000 1.255 691 F CB -0.260 38.569 39.000 -0.285 0.000 0.997 691 F HN 0.282 nan 8.300 nan 0.000 0.479 692 H N -0.983 118.413 119.070 0.543 0.000 2.539 692 H HA 0.102 4.368 4.556 -0.483 0.000 0.267 692 H C 0.241 175.814 175.328 0.408 0.000 0.982 692 H CA 0.189 56.520 56.048 0.472 0.000 1.146 692 H CB -0.184 29.837 29.762 0.431 0.000 1.382 692 H HN 0.263 nan 8.280 nan 0.000 0.577 693 Q N 2.026 122.100 119.800 0.457 0.000 2.340 693 Q HA 0.146 4.196 4.340 -0.483 0.000 0.259 693 Q C -0.579 175.657 176.000 0.393 0.000 0.964 693 Q CA -0.408 55.617 55.803 0.370 0.000 0.900 693 Q CB 0.736 29.656 28.738 0.303 0.000 1.228 693 Q HN 0.228 nan 8.270 nan 0.000 0.449 694 E N 3.636 124.013 120.200 0.295 0.000 2.384 694 E HA 0.185 4.245 4.350 -0.483 0.000 0.266 694 E C -0.586 176.149 176.600 0.226 0.000 1.012 694 E CA 0.379 56.909 56.400 0.217 0.000 0.901 694 E CB 0.748 30.558 29.700 0.184 0.000 0.967 694 E HN 0.595 nan 8.360 nan 0.000 0.435 695 M N 3.103 122.845 119.600 0.236 0.000 2.327 695 M HA 0.331 4.521 4.480 -0.483 0.000 0.298 695 M C -1.080 175.343 176.300 0.204 0.000 1.065 695 M CA -0.545 54.914 55.300 0.266 0.000 0.916 695 M CB 1.644 34.460 32.600 0.360 0.000 1.630 695 M HN 0.229 nan 8.290 nan 0.000 0.442 696 L N 2.623 123.983 121.223 0.229 0.000 2.289 696 L HA 0.479 4.529 4.340 -0.483 0.000 0.285 696 L C -0.141 176.849 176.870 0.200 0.000 1.049 696 L CA -0.326 54.649 54.840 0.225 0.000 0.804 696 L CB 1.148 43.376 42.059 0.282 0.000 1.195 696 L HN 0.710 nan 8.230 nan 0.000 0.428 697 N N 2.741 121.540 118.700 0.164 0.000 2.421 697 N HA 0.552 5.002 4.740 -0.483 0.000 0.285 697 N C -1.681 173.941 175.510 0.186 0.000 1.027 697 N CA -0.468 52.617 53.050 0.057 0.000 0.918 697 N CB 1.201 39.724 38.487 0.060 0.000 1.152 697 N HN 0.485 nan 8.380 nan 0.000 0.485 698 Y N -0.383 119.937 120.300 0.034 0.000 2.624 698 Y HA 0.437 4.697 4.550 -0.483 0.000 0.334 698 Y C -1.332 174.575 175.900 0.012 0.000 1.155 698 Y CA -1.371 56.745 58.100 0.027 0.000 1.046 698 Y CB 0.770 39.259 38.460 0.048 0.000 1.316 698 Y HN 0.225 nan 8.280 nan 0.000 0.457 699 R N 2.567 123.169 120.500 0.169 0.000 2.229 699 R HA 0.647 4.697 4.340 -0.483 0.000 0.332 699 R C -1.217 175.142 176.300 0.099 0.000 0.989 699 R CA -0.515 55.628 56.100 0.072 0.000 0.842 699 R CB 1.000 31.325 30.300 0.042 0.000 1.119 699 R HN 0.622 nan 8.270 nan 0.000 0.456 700 L N 1.034 122.290 121.223 0.056 0.000 2.322 700 L HA 0.567 4.617 4.340 -0.483 0.000 0.269 700 L C 0.397 177.274 176.870 0.012 0.000 1.012 700 L CA -0.788 54.087 54.840 0.058 0.000 0.815 700 L CB 2.169 44.263 42.059 0.059 0.000 1.295 700 L HN 0.478 nan 8.230 nan 0.000 0.438 701 T N 0.787 115.356 114.554 0.025 0.000 2.908 701 T HA 0.561 4.621 4.350 -0.483 0.000 0.290 701 T C -2.610 172.122 174.700 0.053 0.000 1.034 701 T CA -1.810 60.295 62.100 0.008 0.000 1.010 701 T CB 1.964 70.839 68.868 0.011 0.000 1.068 701 T HN 0.221 nan 8.240 nan 0.000 0.481 702 P HA 0.298 nan 4.420 nan 0.000 0.269 702 P C -1.119 176.086 177.300 -0.158 0.000 1.217 702 P CA -0.132 62.909 63.100 -0.097 0.000 0.783 702 P CB 0.519 32.133 31.700 -0.143 0.000 0.898 703 S N -0.278 115.277 115.700 -0.241 0.000 2.625 703 S HA 0.647 4.827 4.470 -0.483 0.000 0.271 703 S C -1.473 172.893 174.600 -0.389 0.000 1.161 703 S CA -0.824 57.219 58.200 -0.261 0.000 0.820 703 S CB 0.689 63.816 63.200 -0.122 0.000 1.137 703 S HN 0.121 nan 8.310 nan 0.000 0.470 704 F N 1.374 121.248 119.950 -0.127 0.000 2.411 704 F HA 0.594 4.830 4.527 -0.485 0.000 0.352 704 F C 0.768 176.453 175.800 -0.192 0.000 1.123 704 F CA -0.313 57.609 58.000 -0.130 0.000 1.044 704 F CB 1.448 40.351 39.000 -0.161 0.000 1.135 704 F HN 0.487 nan 8.300 nan 0.000 0.461 705 E N 2.307 122.511 120.200 0.007 0.000 2.281 705 E HA 0.305 4.365 4.350 -0.483 0.000 0.262 705 E C -1.141 175.405 176.600 -0.091 0.000 0.933 705 E CA -0.880 55.464 56.400 -0.094 0.000 0.809 705 E CB 1.916 31.605 29.700 -0.019 0.000 1.242 705 E HN 0.479 nan 8.360 nan 0.000 0.418 706 Y N 0.753 121.062 120.300 0.016 0.000 2.300 706 Y HA 0.170 4.429 4.550 -0.485 0.000 0.328 706 Y C 1.054 176.942 175.900 -0.020 0.000 1.270 706 Y CA -0.091 58.006 58.100 -0.006 0.000 1.352 706 Y CB 1.022 39.467 38.460 -0.024 0.000 1.286 706 Y HN 0.303 nan 8.280 nan 0.000 0.536 707 Q N 0.850 120.733 119.800 0.139 0.000 2.482 707 Q HA 0.532 4.582 4.340 -0.483 0.000 0.286 707 Q C -3.151 172.810 176.000 -0.064 0.000 1.007 707 Q CA -2.379 53.438 55.803 0.023 0.000 0.801 707 Q CB 1.743 30.483 28.738 0.003 0.000 1.455 707 Q HN 0.311 nan 8.270 nan 0.000 0.398 708 P HA 0.094 nan 4.420 nan 0.000 0.266 708 P C -1.102 175.978 177.300 -0.367 0.000 1.195 708 P CA 0.051 63.030 63.100 -0.200 0.000 0.768 708 P CB 0.341 31.944 31.700 -0.162 0.000 0.838 709 D N 4.824 124.896 120.400 -0.546 0.000 2.434 709 D HA -0.029 4.321 4.640 -0.483 0.000 0.252 709 D C -0.958 174.666 176.300 -1.128 0.000 1.185 709 D CA -1.132 52.233 54.000 -1.058 0.000 0.886 709 D CB 0.345 40.154 40.800 -1.650 0.000 1.148 709 D HN 0.277 nan 8.370 nan 0.000 0.483 710 P HA -0.199 nan 4.420 nan 0.000 0.218 710 P C 1.311 178.092 177.300 -0.864 0.000 1.154 710 P CA 1.462 63.973 63.100 -0.982 0.000 0.872 710 P CB -0.255 30.580 31.700 -1.442 0.000 0.790 711 W N 0.304 121.058 121.300 -0.910 0.000 2.747 711 W HA 0.069 4.435 4.660 -0.490 0.000 0.244 711 W C 0.613 177.135 176.519 0.004 0.000 1.270 711 W CA 0.141 57.295 57.345 -0.317 0.000 1.333 711 W CB -1.873 27.545 29.460 -0.070 0.000 1.139 711 W HN -0.097 nan 8.180 nan 0.000 0.662 712 N N -0.222 118.401 118.700 -0.129 0.000 2.200 712 N HA 0.088 4.538 4.740 -0.483 0.000 0.224 712 N C 0.405 175.912 175.510 -0.005 0.000 1.179 712 N CA 0.704 53.762 53.050 0.014 0.000 0.877 712 N CB 0.771 39.216 38.487 -0.071 0.000 1.072 712 N HN 0.180 nan 8.380 nan 0.000 0.519 713 T N -2.118 112.429 114.554 -0.011 0.000 3.029 713 T HA 0.015 4.075 4.350 -0.483 0.000 0.256 713 T C 0.072 174.828 174.700 0.094 0.000 0.914 713 T CA -0.202 61.905 62.100 0.011 0.000 0.880 713 T CB 0.603 69.437 68.868 -0.057 0.000 1.246 713 T HN 0.163 nan 8.240 nan 0.000 0.523 714 H N 3.564 122.648 119.070 0.023 0.000 2.848 714 H HA 0.391 4.659 4.556 -0.480 0.000 0.317 714 H C -0.028 175.348 175.328 0.081 0.000 1.046 714 H CA -0.512 55.547 56.048 0.017 0.000 1.470 714 H CB 0.513 30.286 29.762 0.019 0.000 1.483 714 H HN 0.082 nan 8.280 nan 0.000 0.548 715 V N 4.207 123.871 119.914 -0.417 0.000 2.270 715 V HA 0.243 4.073 4.120 -0.483 0.000 0.263 715 V C -0.066 175.696 176.094 -0.553 0.000 1.066 715 V CA -1.165 60.975 62.300 -0.266 0.000 0.857 715 V CB -1.052 30.709 31.823 -0.105 0.000 1.099 715 V HN 0.594 nan 8.190 nan 0.000 0.476 716 W N 0.000 120.984 121.300 -0.527 0.000 2.388 716 W HA 0.000 4.367 4.660 -0.488 0.000 0.303 716 W CA 0.000 57.154 57.345 -0.318 0.000 1.226 716 W CB 0.000 29.411 29.460 -0.081 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535