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 1rs6_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 0.000 176.373 176.300 0.122 0.000 0.893 299 R CA 0.000 56.185 56.100 0.142 0.000 0.921 299 R CB 0.000 30.382 30.300 0.137 0.000 0.687 300 F N 3.477 123.488 119.950 0.101 0.000 2.350 300 F HA 0.407 4.035 4.527 -1.498 0.000 0.365 300 F C 0.127 175.978 175.800 0.085 0.000 1.122 300 F CA -0.427 57.650 58.000 0.129 0.000 1.139 300 F CB 0.822 39.862 39.000 0.066 0.000 1.220 300 F HN 0.118 nan 8.300 nan 0.000 0.499 301 L N 4.305 125.630 121.223 0.169 0.000 2.375 301 L HA 0.453 3.894 4.340 -1.498 0.000 0.271 301 L C 0.046 176.976 176.870 0.100 0.000 1.107 301 L CA -0.650 54.214 54.840 0.040 0.000 0.806 301 L CB 1.069 43.017 42.059 -0.186 0.000 1.146 301 L HN 0.498 nan 8.230 nan 0.000 0.447 302 K N 1.705 122.147 120.400 0.070 0.000 2.259 302 K HA 0.677 4.098 4.320 -1.498 0.000 0.249 302 K C -1.373 175.243 176.600 0.026 0.000 0.942 302 K CA -0.787 55.534 56.287 0.056 0.000 0.816 302 K CB 2.755 35.271 32.500 0.027 0.000 1.155 302 K HN 0.202 nan 8.250 nan 0.000 0.428 303 V N 2.673 122.573 119.914 -0.024 0.000 2.487 303 V HA 0.318 3.539 4.120 -1.498 0.000 0.298 303 V C -0.571 175.445 176.094 -0.130 0.000 1.028 303 V CA -0.786 61.486 62.300 -0.047 0.000 0.860 303 V CB 1.728 33.522 31.823 -0.048 0.000 0.991 303 V HN 0.664 nan 8.190 nan 0.000 0.427 304 K N 4.121 124.449 120.400 -0.121 0.000 2.207 304 K HA 0.429 3.850 4.320 -1.498 0.000 0.255 304 K C -0.621 175.820 176.600 -0.265 0.000 0.941 304 K CA -0.693 55.423 56.287 -0.285 0.000 0.825 304 K CB 1.449 33.632 32.500 -0.528 0.000 1.119 304 K HN 0.691 nan 8.250 nan 0.000 0.430 305 N N 4.063 122.613 118.700 -0.250 0.000 2.426 305 N HA 0.084 3.925 4.740 -1.498 0.000 0.257 305 N C -0.366 175.038 175.510 -0.176 0.000 1.002 305 N CA -0.337 52.673 53.050 -0.067 0.000 0.942 305 N CB 0.467 38.948 38.487 -0.010 0.000 1.112 305 N HN 0.663 nan 8.380 nan 0.000 0.499 306 W N 2.163 123.538 121.300 0.124 0.000 3.077 306 W HA 0.138 3.899 4.660 -1.499 0.000 0.245 306 W C 1.884 178.451 176.519 0.079 0.000 1.316 306 W CA -0.216 57.197 57.345 0.112 0.000 1.537 306 W CB 0.337 29.889 29.460 0.153 0.000 1.131 306 W HN 0.653 nan 8.180 nan 0.000 0.695 307 E N -0.509 119.783 120.200 0.154 0.000 2.290 307 E HA -0.083 3.368 4.350 -1.498 0.000 0.199 307 E C 1.917 178.511 176.600 -0.011 0.000 0.912 307 E CA 1.523 57.924 56.400 0.002 0.000 0.924 307 E CB 0.243 29.873 29.700 -0.116 0.000 0.901 307 E HN 0.215 nan 8.360 nan 0.000 0.487 308 T N -2.730 111.816 114.554 -0.014 0.000 2.990 308 T HA 0.124 3.575 4.350 -1.498 0.000 0.250 308 T C 0.594 175.253 174.700 -0.070 0.000 1.041 308 T CA 0.406 62.486 62.100 -0.034 0.000 1.010 308 T CB 0.426 69.278 68.868 -0.026 0.000 1.003 308 T HN 0.034 nan 8.240 nan 0.000 0.499 309 D N 0.066 120.395 120.400 -0.119 0.000 2.911 309 D HA -0.128 3.613 4.640 -1.498 0.000 0.199 309 D C -0.065 176.124 176.300 -0.185 0.000 1.041 309 D CA 0.542 54.428 54.000 -0.188 0.000 1.013 309 D CB -1.671 39.050 40.800 -0.132 0.000 1.093 309 D HN 0.425 nan 8.370 nan 0.000 0.431 310 V N 1.444 121.273 119.914 -0.142 0.000 2.617 310 V HA 0.082 3.303 4.120 -1.498 0.000 0.304 310 V C 0.911 176.899 176.094 -0.176 0.000 1.040 310 V CA 0.321 62.542 62.300 -0.133 0.000 1.149 310 V CB 1.467 33.227 31.823 -0.105 0.000 0.914 310 V HN -0.038 nan 8.190 nan 0.000 0.487 311 V N 6.799 126.615 119.914 -0.162 0.000 2.555 311 V HA 0.557 3.778 4.120 -1.498 0.000 0.302 311 V C -0.161 175.835 176.094 -0.163 0.000 1.038 311 V CA -0.558 61.639 62.300 -0.173 0.000 0.887 311 V CB 1.784 33.521 31.823 -0.144 0.000 0.991 311 V HN 0.640 nan 8.190 nan 0.000 0.434 312 L N 3.012 124.102 121.223 -0.222 0.000 2.354 312 L HA 0.669 4.110 4.340 -1.498 0.000 0.269 312 L C -0.112 176.722 176.870 -0.059 0.000 1.005 312 L CA -0.445 54.249 54.840 -0.243 0.000 0.819 312 L CB 2.557 44.155 42.059 -0.767 0.000 1.311 312 L HN 0.524 nan 8.230 nan 0.000 0.423 313 T N 0.221 114.860 114.554 0.141 0.000 2.824 313 T HA 0.228 3.679 4.350 -1.498 0.000 0.280 313 T C -0.851 174.093 174.700 0.406 0.000 0.995 313 T CA -0.392 61.848 62.100 0.234 0.000 1.009 313 T CB 1.457 70.440 68.868 0.192 0.000 0.955 313 T HN 0.445 nan 8.240 nan 0.000 0.452 314 D N 1.842 122.464 120.400 0.369 0.000 2.303 314 D HA 0.261 4.002 4.640 -1.498 0.000 0.236 314 D C 0.752 177.185 176.300 0.220 0.000 1.068 314 D CA -0.381 53.790 54.000 0.285 0.000 0.830 314 D CB 1.604 42.586 40.800 0.303 0.000 1.109 314 D HN 0.643 nan 8.370 nan 0.000 0.496 315 T N 0.906 115.485 114.554 0.042 0.000 2.959 315 T HA 0.065 3.516 4.350 -1.498 0.000 0.254 315 T C 2.055 176.565 174.700 -0.318 0.000 1.003 315 T CA -0.258 61.727 62.100 -0.192 0.000 0.950 315 T CB 0.073 68.862 68.868 -0.131 0.000 1.090 315 T HN 0.332 nan 8.240 nan 0.000 0.503 316 L N 2.285 123.392 121.223 -0.194 0.000 2.079 316 L HA -0.159 3.282 4.340 -1.498 0.000 0.210 316 L C 3.060 179.707 176.870 -0.371 0.000 1.081 316 L CA 2.069 56.790 54.840 -0.198 0.000 0.752 316 L CB -0.508 41.509 42.059 -0.071 0.000 0.896 316 L HN 0.578 nan 8.230 nan 0.000 0.433 317 H N -0.400 118.262 119.070 -0.680 0.000 2.489 317 H HA -0.176 3.481 4.556 -1.499 0.000 0.295 317 H C 1.853 176.825 175.328 -0.594 0.000 1.082 317 H CA 0.959 56.284 56.048 -1.206 0.000 1.295 317 H CB -0.671 28.336 29.762 -1.259 0.000 1.380 317 H HN 0.410 nan 8.280 nan 0.000 0.548 318 L N 0.484 121.043 121.223 -1.106 0.000 2.622 318 L HA -0.020 3.421 4.340 -1.498 0.000 0.233 318 L C 1.633 178.254 176.870 -0.414 0.000 1.156 318 L CA 0.779 55.146 54.840 -0.788 0.000 0.866 318 L CB -0.041 41.554 42.059 -0.774 0.000 0.980 318 L HN 0.209 nan 8.230 nan 0.000 0.448 319 K N -1.077 119.122 120.400 -0.335 0.000 2.374 319 K HA 0.120 3.541 4.320 -1.498 0.000 0.202 319 K C 0.822 177.353 176.600 -0.115 0.000 1.040 319 K CA -0.126 56.051 56.287 -0.184 0.000 1.085 319 K CB 0.805 33.222 32.500 -0.139 0.000 0.873 319 K HN 0.032 nan 8.250 nan 0.000 0.539 320 S N 0.406 116.021 115.700 -0.141 0.000 2.572 320 S HA 0.035 3.606 4.470 -1.498 0.000 0.279 320 S C 0.977 175.559 174.600 -0.031 0.000 1.341 320 S CA 0.213 58.392 58.200 -0.035 0.000 1.043 320 S CB 1.177 64.371 63.200 -0.011 0.000 0.887 320 S HN 0.230 nan 8.310 nan 0.000 0.516 321 T N 3.669 118.225 114.554 0.003 0.000 3.125 321 T HA 0.323 3.774 4.350 -1.498 0.000 0.252 321 T C 0.405 175.111 174.700 0.009 0.000 0.981 321 T CA -0.171 61.928 62.100 -0.002 0.000 1.069 321 T CB -0.424 68.444 68.868 0.001 0.000 1.091 321 T HN 0.568 nan 8.240 nan 0.000 0.460 322 L N 2.763 123.997 121.223 0.018 0.000 2.467 322 L HA 0.359 3.800 4.340 -1.498 0.000 0.270 322 L C 0.349 177.234 176.870 0.026 0.000 1.205 322 L CA -0.347 54.504 54.840 0.018 0.000 0.828 322 L CB 0.347 42.413 42.059 0.012 0.000 1.101 322 L HN 0.357 nan 8.230 nan 0.000 0.479 323 E N 0.025 120.237 120.200 0.021 0.000 2.383 323 E HA 0.037 3.488 4.350 -1.498 0.000 0.264 323 E C 0.611 177.229 176.600 0.030 0.000 1.050 323 E CA 0.177 56.592 56.400 0.025 0.000 0.896 323 E CB 0.925 30.638 29.700 0.021 0.000 0.982 323 E HN 0.708 nan 8.360 nan 0.000 0.424 324 T N -0.803 113.774 114.554 0.037 0.000 3.051 324 T HA 0.205 3.656 4.350 -1.498 0.000 0.255 324 T C 1.402 176.123 174.700 0.034 0.000 1.085 324 T CA 0.336 62.459 62.100 0.039 0.000 1.109 324 T CB 0.219 69.120 68.868 0.054 0.000 0.921 324 T HN 0.760 nan 8.240 nan 0.000 0.488 325 G N 0.263 109.082 108.800 0.033 0.000 2.259 325 G HA2 -0.220 2.841 3.960 -1.498 0.000 0.217 325 G HA3 -0.220 2.841 3.960 -1.498 0.000 0.217 325 G C 0.323 175.245 174.900 0.037 0.000 1.001 325 G CA -0.223 44.898 45.100 0.035 0.000 0.627 325 G HN 0.729 nan 8.290 nan 0.000 0.501 326 C N 1.318 120.640 119.300 0.036 0.000 2.345 326 C HA 0.942 4.503 4.460 -1.498 0.000 0.369 326 C C 0.966 175.974 174.990 0.029 0.000 1.273 326 C CA 0.594 59.633 59.018 0.033 0.000 2.310 326 C CB 1.024 28.782 27.740 0.030 0.000 2.219 326 C HN 1.087 nan 8.230 nan 0.000 0.587 327 T N -2.574 111.996 114.554 0.026 0.000 2.812 327 T HA 0.354 3.805 4.350 -1.498 0.000 0.294 327 T C 0.280 174.966 174.700 -0.023 0.000 1.159 327 T CA -0.549 61.561 62.100 0.017 0.000 1.008 327 T CB 1.085 69.985 68.868 0.053 0.000 1.289 327 T HN 0.635 nan 8.240 nan 0.000 0.514 328 E N -0.479 119.665 120.200 -0.092 0.000 2.209 328 E HA -0.168 3.283 4.350 -1.498 0.000 0.196 328 E C 1.509 177.956 176.600 -0.255 0.000 0.993 328 E CA 1.199 57.478 56.400 -0.202 0.000 0.819 328 E CB -0.111 29.400 29.700 -0.315 0.000 0.745 328 E HN 0.536 nan 8.360 nan 0.000 0.477 329 H N -1.130 117.944 119.070 0.008 0.000 2.520 329 H HA 0.270 3.927 4.556 -1.499 0.000 0.279 329 H C 0.549 175.880 175.328 0.006 0.000 0.990 329 H CA 0.482 56.534 56.048 0.006 0.000 1.288 329 H CB 0.890 30.656 29.762 0.007 0.000 1.446 329 H HN 0.098 nan 8.280 nan 0.000 0.538 330 I N 0.637 121.273 120.570 0.109 0.000 2.607 330 I HA 0.162 3.433 4.170 -1.498 0.000 0.290 330 I C -0.964 175.179 176.117 0.043 0.000 1.129 330 I CA -0.728 60.613 61.300 0.069 0.000 1.042 330 I CB 1.958 39.998 38.000 0.067 0.000 1.242 330 I HN 0.030 nan 8.210 nan 0.000 0.421 331 C N 7.785 127.103 119.300 0.030 0.000 2.347 331 C HA 0.505 4.066 4.460 -1.498 0.000 0.353 331 C C 0.843 175.853 174.990 0.033 0.000 1.273 331 C CA -0.453 58.580 59.018 0.025 0.000 1.861 331 C CB 0.312 28.058 27.740 0.010 0.000 2.420 331 C HN 0.858 nan 8.230 nan 0.000 0.542 332 M N 5.032 124.656 119.600 0.040 0.000 2.673 332 M HA 0.194 3.775 4.480 -1.498 0.000 0.334 332 M C 1.808 178.145 176.300 0.063 0.000 1.211 332 M CA 0.044 55.374 55.300 0.050 0.000 0.962 332 M CB 0.076 32.706 32.600 0.050 0.000 1.343 332 M HN 1.007 nan 8.290 nan 0.000 0.511 333 G N 1.240 110.076 108.800 0.060 0.000 2.499 333 G HA2 -0.219 2.842 3.960 -1.498 0.000 0.221 333 G HA3 -0.219 2.842 3.960 -1.498 0.000 0.221 333 G C 1.406 176.379 174.900 0.121 0.000 1.109 333 G CA 1.531 46.680 45.100 0.082 0.000 0.749 333 G HN 0.587 nan 8.290 nan 0.000 0.568 334 S N -0.519 115.248 115.700 0.112 0.000 2.557 334 S HA 0.371 3.942 4.470 -1.498 0.000 0.223 334 S C 0.583 175.268 174.600 0.143 0.000 0.969 334 S CA -0.632 57.652 58.200 0.141 0.000 0.927 334 S CB 0.223 63.488 63.200 0.110 0.000 0.806 334 S HN 0.004 nan 8.310 nan 0.000 0.489 335 I N 2.523 123.167 120.570 0.123 0.000 2.471 335 I HA 0.223 3.494 4.170 -1.498 0.000 0.286 335 I C 1.500 177.712 176.117 0.159 0.000 1.079 335 I CA -0.121 61.250 61.300 0.117 0.000 1.398 335 I CB 0.396 38.448 38.000 0.087 0.000 1.403 335 I HN 0.321 nan 8.210 nan 0.000 0.530 336 M N 6.713 126.422 119.600 0.181 0.000 2.149 336 M HA -0.127 3.454 4.480 -1.498 0.000 0.261 336 M C 0.012 176.448 176.300 0.226 0.000 1.064 336 M CA 1.940 57.392 55.300 0.254 0.000 1.102 336 M CB 0.145 32.878 32.600 0.221 0.000 1.369 336 M HN 0.526 nan 8.290 nan 0.000 0.408 337 L N -1.544 119.774 121.223 0.158 0.000 2.489 337 L HA 0.569 4.010 4.340 -1.498 0.000 0.257 337 L C -2.430 174.501 176.870 0.103 0.000 1.215 337 L CA -1.613 53.325 54.840 0.164 0.000 0.915 337 L CB -0.914 41.234 42.059 0.149 0.000 1.146 337 L HN -0.134 nan 8.230 nan 0.000 0.494 351 K N 0.805 121.237 120.400 0.053 0.000 2.103 351 K HA -0.146 3.275 4.320 -1.498 0.000 0.207 351 K C 1.214 177.865 176.600 0.085 0.000 1.048 351 K CA 1.517 57.846 56.287 0.070 0.000 0.930 351 K CB 0.035 32.564 32.500 0.048 0.000 0.716 351 K HN 0.507 nan 8.250 nan 0.000 0.444 352 D N 0.975 121.413 120.400 0.064 0.000 2.117 352 D HA -0.141 3.600 4.640 -1.498 0.000 0.198 352 D C 2.004 178.353 176.300 0.083 0.000 0.982 352 D CA 1.250 55.292 54.000 0.069 0.000 0.828 352 D CB -0.027 40.800 40.800 0.045 0.000 0.967 352 D HN 0.347 nan 8.370 nan 0.000 0.464 353 Q N -0.016 119.824 119.800 0.066 0.000 2.083 353 Q HA -0.070 3.371 4.340 -1.498 0.000 0.198 353 Q C 2.212 178.254 176.000 0.069 0.000 0.969 353 Q CA 0.459 56.297 55.803 0.057 0.000 0.838 353 Q CB -0.043 28.720 28.738 0.041 0.000 0.900 353 Q HN 0.135 nan 8.270 nan 0.000 0.436 354 L N 0.127 121.405 121.223 0.091 0.000 2.017 354 L HA -0.131 3.310 4.340 -1.498 0.000 0.208 354 L C 2.059 178.995 176.870 0.111 0.000 1.073 354 L CA 1.581 56.489 54.840 0.114 0.000 0.745 354 L CB -0.561 41.587 42.059 0.147 0.000 0.894 354 L HN 0.137 nan 8.230 nan 0.000 0.432 355 F N 0.759 120.719 119.950 0.017 0.000 2.171 355 F HA -0.087 3.541 4.527 -1.499 0.000 0.300 355 F C -0.584 175.218 175.800 0.003 0.000 1.090 355 F CA 1.190 59.178 58.000 -0.019 0.000 1.293 355 F CB -1.556 37.423 39.000 -0.034 0.000 1.013 355 F HN 0.164 nan 8.300 nan 0.000 0.486 356 P HA -0.191 nan 4.420 nan 0.000 0.215 356 P C 2.093 179.308 177.300 -0.143 0.000 1.157 356 P CA 1.822 64.862 63.100 -0.100 0.000 0.868 356 P CB -0.104 31.605 31.700 0.015 0.000 0.788 357 L N -0.983 120.202 121.223 -0.063 0.000 2.012 357 L HA -0.216 3.225 4.340 -1.498 0.000 0.210 357 L C 2.523 179.390 176.870 -0.005 0.000 1.073 357 L CA 1.845 56.679 54.840 -0.010 0.000 0.748 357 L CB -1.339 40.737 42.059 0.028 0.000 0.891 357 L HN -0.048 nan 8.230 nan 0.000 0.431 358 A N -0.135 122.632 122.820 -0.088 0.000 1.902 358 A HA -0.254 3.167 4.320 -1.498 0.000 0.217 358 A C 2.408 179.872 177.584 -0.201 0.000 1.181 358 A CA 1.987 53.969 52.037 -0.092 0.000 0.623 358 A CB -0.465 18.296 19.000 -0.399 0.000 0.818 358 A HN 0.346 nan 8.150 nan 0.000 0.443 359 K N -0.123 119.965 120.400 -0.519 0.000 2.026 359 K HA -0.229 3.192 4.320 -1.498 0.000 0.208 359 K C 2.132 178.666 176.600 -0.109 0.000 1.048 359 K CA 1.739 57.775 56.287 -0.419 0.000 0.929 359 K CB -0.234 31.922 32.500 -0.572 0.000 0.713 359 K HN 0.644 nan 8.250 nan 0.000 0.439 360 E N -0.223 119.943 120.200 -0.056 0.000 2.070 360 E HA -0.252 3.199 4.350 -1.498 0.000 0.197 360 E C 1.929 178.586 176.600 0.095 0.000 1.004 360 E CA 1.455 57.876 56.400 0.035 0.000 0.805 360 E CB -0.294 29.431 29.700 0.043 0.000 0.744 360 E HN 0.363 nan 8.360 nan 0.000 0.451 361 F N 1.468 121.418 119.950 -0.001 0.000 2.051 361 F HA -0.136 3.493 4.527 -1.497 0.000 0.296 361 F C 2.024 177.859 175.800 0.059 0.000 1.122 361 F CA 1.536 59.565 58.000 0.048 0.000 1.201 361 F CB -0.525 38.516 39.000 0.068 0.000 0.978 361 F HN 0.008 nan 8.300 nan 0.000 0.472 362 L N 0.055 121.149 121.223 -0.215 0.000 2.079 362 L HA -0.254 3.187 4.340 -1.498 0.000 0.210 362 L C 2.209 179.000 176.870 -0.132 0.000 1.081 362 L CA 1.548 56.261 54.840 -0.213 0.000 0.752 362 L CB -0.955 41.132 42.059 0.047 0.000 0.896 362 L HN 0.128 nan 8.230 nan 0.000 0.433 363 D N -0.040 120.334 120.400 -0.044 0.000 2.104 363 D HA -0.231 3.510 4.640 -1.498 0.000 0.194 363 D C 2.292 178.606 176.300 0.023 0.000 0.994 363 D CA 1.613 55.642 54.000 0.048 0.000 0.830 363 D CB -0.263 40.688 40.800 0.252 0.000 0.959 363 D HN 0.541 nan 8.370 nan 0.000 0.452 364 Q N -0.617 119.146 119.800 -0.061 0.000 2.167 364 Q HA -0.212 3.229 4.340 -1.498 0.000 0.202 364 Q C 2.146 177.952 176.000 -0.323 0.000 0.970 364 Q CA 1.016 56.758 55.803 -0.102 0.000 0.855 364 Q CB -0.632 28.100 28.738 -0.011 0.000 0.911 364 Q HN 0.402 nan 8.270 nan 0.000 0.438 365 Y N 0.726 120.579 120.300 -0.745 0.000 2.133 365 Y HA -0.225 3.427 4.550 -1.497 0.000 0.287 365 Y C 1.612 177.023 175.900 -0.814 0.000 1.134 365 Y CA 1.445 58.828 58.100 -1.195 0.000 1.133 365 Y CB -0.531 37.122 38.460 -1.345 0.000 0.987 365 Y HN 0.053 nan 8.280 nan 0.000 0.502 366 Y N -0.509 119.399 120.300 -0.653 0.000 2.274 366 Y HA -0.229 3.422 4.550 -1.498 0.000 0.290 366 Y C 3.094 178.775 175.900 -0.366 0.000 1.145 366 Y CA 1.820 59.547 58.100 -0.622 0.000 1.203 366 Y CB -0.673 37.319 38.460 -0.780 0.000 0.984 366 Y HN 0.260 nan 8.280 nan 0.000 0.533 367 S N -0.475 115.189 115.700 -0.059 0.000 2.368 367 S HA -0.206 3.365 4.470 -1.498 0.000 0.225 367 S C 2.317 176.833 174.600 -0.140 0.000 1.030 367 S CA 1.556 59.762 58.200 0.010 0.000 0.999 367 S CB -0.668 62.498 63.200 -0.056 0.000 0.844 367 S HN 0.573 nan 8.310 nan 0.000 0.459 368 S N 2.036 117.577 115.700 -0.264 0.000 2.423 368 S HA -0.029 3.542 4.470 -1.498 0.000 0.231 368 S C 1.764 176.217 174.600 -0.245 0.000 1.014 368 S CA 0.988 59.066 58.200 -0.204 0.000 0.965 368 S CB -0.992 62.105 63.200 -0.171 0.000 0.785 368 S HN 0.835 nan 8.310 nan 0.000 0.495 369 I N -2.291 118.023 120.570 -0.427 0.000 3.812 369 I HA 0.410 3.681 4.170 -1.498 0.000 0.320 369 I C 0.140 176.150 176.117 -0.178 0.000 1.276 369 I CA -0.400 60.690 61.300 -0.349 0.000 1.164 369 I CB -0.561 37.095 38.000 -0.573 0.000 1.009 369 I HN 0.036 nan 8.210 nan 0.000 0.431 370 K N 1.520 121.852 120.400 -0.114 0.000 3.167 370 K HA -0.112 3.309 4.320 -1.498 0.000 0.272 370 K C -0.066 176.542 176.600 0.013 0.000 1.137 370 K CA 0.317 56.585 56.287 -0.031 0.000 0.800 370 K CB -0.942 31.541 32.500 -0.029 0.000 1.253 370 K HN 0.401 nan 8.250 nan 0.000 0.497 371 R N 0.085 120.610 120.500 0.043 0.000 2.668 371 R HA 0.165 3.606 4.340 -1.498 0.000 0.435 371 R C -0.506 175.888 176.300 0.157 0.000 1.059 371 R CA -0.410 55.753 56.100 0.105 0.000 1.073 371 R CB -0.046 30.347 30.300 0.155 0.000 1.401 371 R HN 0.128 nan 8.270 nan 0.000 0.590 372 F N 1.055 121.028 119.950 0.038 0.000 2.538 372 F HA 0.281 3.909 4.527 -1.499 0.000 0.371 372 F C 1.500 177.400 175.800 0.167 0.000 1.087 372 F CA 1.745 59.810 58.000 0.108 0.000 1.250 372 F CB 0.787 39.806 39.000 0.031 0.000 1.110 372 F HN 0.578 nan 8.300 nan 0.000 0.570 373 G N 3.030 111.682 108.800 -0.248 0.000 2.184 373 G HA2 -0.301 2.760 3.960 -1.498 0.000 0.264 373 G HA3 -0.301 2.760 3.960 -1.498 0.000 0.264 373 G C 0.351 175.137 174.900 -0.190 0.000 0.975 373 G CA 0.383 45.305 45.100 -0.297 0.000 0.642 373 G HN 1.158 nan 8.290 nan 0.000 0.536 374 S N -0.508 115.128 115.700 -0.106 0.000 2.608 374 S HA 0.467 4.038 4.470 -1.498 0.000 0.261 374 S C 1.401 175.903 174.600 -0.163 0.000 1.314 374 S CA 0.627 58.773 58.200 -0.091 0.000 0.992 374 S CB 1.676 64.860 63.200 -0.027 0.000 0.935 374 S HN 0.459 nan 8.310 nan 0.000 0.564 375 K N 0.569 120.898 120.400 -0.117 0.000 2.057 375 K HA -0.092 3.329 4.320 -1.498 0.000 0.206 375 K C 2.293 178.807 176.600 -0.143 0.000 1.050 375 K CA 1.185 57.396 56.287 -0.125 0.000 0.935 375 K CB -0.901 31.553 32.500 -0.076 0.000 0.715 375 K HN 0.762 nan 8.250 nan 0.000 0.439 376 A N 0.926 123.682 122.820 -0.107 0.000 1.883 376 A HA -0.262 3.159 4.320 -1.498 0.000 0.217 376 A C 2.062 179.444 177.584 -0.336 0.000 1.186 376 A CA 1.967 53.949 52.037 -0.092 0.000 0.624 376 A CB -1.079 17.949 19.000 0.046 0.000 0.822 376 A HN 0.666 nan 8.150 nan 0.000 0.444 377 H N -1.394 117.216 119.070 -0.768 0.000 2.267 377 H HA -0.147 3.510 4.556 -1.498 0.000 0.297 377 H C 2.118 177.028 175.328 -0.696 0.000 1.080 377 H CA 1.611 56.826 56.048 -1.388 0.000 1.278 377 H CB -0.118 29.047 29.762 -0.995 0.000 1.365 377 H HN 0.327 nan 8.280 nan 0.000 0.489 378 M N 1.002 120.300 119.600 -0.503 0.000 2.108 378 M HA -0.167 3.414 4.480 -1.498 0.000 0.261 378 M C 1.794 177.961 176.300 -0.222 0.000 1.066 378 M CA 1.245 56.302 55.300 -0.404 0.000 1.107 378 M CB -0.891 31.514 32.600 -0.325 0.000 1.356 378 M HN 0.357 nan 8.290 nan 0.000 0.406 379 D N -0.126 120.170 120.400 -0.175 0.000 2.092 379 D HA -0.184 3.557 4.640 -1.498 0.000 0.193 379 D C 2.062 178.330 176.300 -0.054 0.000 0.994 379 D CA 1.409 55.352 54.000 -0.094 0.000 0.828 379 D CB -0.331 40.431 40.800 -0.063 0.000 0.963 379 D HN 0.138 nan 8.370 nan 0.000 0.450 380 R N 0.471 120.942 120.500 -0.048 0.000 2.091 380 R HA -0.115 3.326 4.340 -1.498 0.000 0.238 380 R C 2.137 178.468 176.300 0.052 0.000 1.136 380 R CA 0.883 57.010 56.100 0.046 0.000 0.959 380 R CB -1.051 29.342 30.300 0.155 0.000 0.856 380 R HN 0.145 nan 8.270 nan 0.000 0.437 381 L N 0.777 122.011 121.223 0.019 0.000 2.013 381 L HA -0.156 3.285 4.340 -1.498 0.000 0.212 381 L C 2.218 179.159 176.870 0.118 0.000 1.073 381 L CA 2.271 57.165 54.840 0.089 0.000 0.753 381 L CB -0.852 41.218 42.059 0.018 0.000 0.890 381 L HN 0.310 nan 8.230 nan 0.000 0.432 382 E N -0.391 119.814 120.200 0.009 0.000 2.072 382 E HA -0.246 3.205 4.350 -1.498 0.000 0.191 382 E C 2.142 178.728 176.600 -0.024 0.000 0.985 382 E CA 1.546 57.925 56.400 -0.036 0.000 0.801 382 E CB -0.189 29.473 29.700 -0.064 0.000 0.750 382 E HN 0.566 nan 8.360 nan 0.000 0.452 383 E N -0.393 119.810 120.200 0.005 0.000 2.038 383 E HA -0.186 3.265 4.350 -1.498 0.000 0.195 383 E C 2.019 178.638 176.600 0.032 0.000 1.000 383 E CA 1.832 58.244 56.400 0.019 0.000 0.803 383 E CB -0.066 29.659 29.700 0.041 0.000 0.750 383 E HN 0.190 nan 8.360 nan 0.000 0.448 384 V N 2.129 122.070 119.914 0.046 0.000 2.343 384 V HA -0.279 2.942 4.120 -1.498 0.000 0.247 384 V C 2.500 178.611 176.094 0.029 0.000 1.051 384 V CA 1.923 64.223 62.300 0.000 0.000 1.036 384 V CB -0.855 30.874 31.823 -0.156 0.000 0.654 384 V HN 0.419 nan 8.190 nan 0.000 0.451 385 N N 0.472 119.215 118.700 0.072 0.000 2.036 385 N HA -0.216 3.625 4.740 -1.498 0.000 0.195 385 N C 1.895 177.308 175.510 -0.161 0.000 1.037 385 N CA 1.587 54.516 53.050 -0.202 0.000 0.855 385 N CB -0.159 38.002 38.487 -0.542 0.000 1.033 385 N HN 0.275 nan 8.380 nan 0.000 0.423 386 K N 1.253 121.591 120.400 -0.103 0.000 2.097 386 K HA -0.106 3.315 4.320 -1.498 0.000 0.206 386 K C 1.900 178.489 176.600 -0.018 0.000 1.049 386 K CA 0.671 56.917 56.287 -0.068 0.000 0.933 386 K CB -0.366 32.105 32.500 -0.048 0.000 0.717 386 K HN 0.466 nan 8.250 nan 0.000 0.442 387 E N 0.470 120.681 120.200 0.018 0.000 2.072 387 E HA -0.111 3.340 4.350 -1.498 0.000 0.191 387 E C 2.014 178.662 176.600 0.079 0.000 0.985 387 E CA 0.771 57.209 56.400 0.063 0.000 0.801 387 E CB 0.033 29.802 29.700 0.116 0.000 0.750 387 E HN 0.214 nan 8.360 nan 0.000 0.452 388 I N 0.714 121.333 120.570 0.082 0.000 2.252 388 I HA -0.205 3.066 4.170 -1.498 0.000 0.245 388 I C 2.484 178.631 176.117 0.050 0.000 1.102 388 I CA 1.024 62.387 61.300 0.105 0.000 1.385 388 I CB -0.208 37.875 38.000 0.137 0.000 1.064 388 I HN 0.115 nan 8.210 nan 0.000 0.414 389 E N 0.725 120.925 120.200 0.000 0.000 2.153 389 E HA -0.215 3.236 4.350 -1.498 0.000 0.194 389 E C 2.198 178.796 176.600 -0.003 0.000 0.988 389 E CA 1.717 58.105 56.400 -0.020 0.000 0.811 389 E CB -0.090 29.571 29.700 -0.064 0.000 0.746 389 E HN 0.288 nan 8.360 nan 0.000 0.466 390 S N -1.613 114.090 115.700 0.006 0.000 2.404 390 S HA -0.037 3.534 4.470 -1.498 0.000 0.223 390 S C 1.860 176.473 174.600 0.022 0.000 1.040 390 S CA 1.392 59.599 58.200 0.011 0.000 0.957 390 S CB -0.347 62.860 63.200 0.010 0.000 0.826 390 S HN 0.500 nan 8.310 nan 0.000 0.491 391 T N -1.268 113.308 114.554 0.037 0.000 3.069 391 T HA 0.232 3.683 4.350 -1.498 0.000 0.252 391 T C 1.027 175.753 174.700 0.044 0.000 1.053 391 T CA 1.149 63.273 62.100 0.040 0.000 0.964 391 T CB -0.098 68.800 68.868 0.050 0.000 1.005 391 T HN 1.095 nan 8.240 nan 0.000 0.532 392 S N -1.172 114.560 115.700 0.053 0.000 2.929 392 S HA -0.204 3.367 4.470 -1.498 0.000 0.271 392 S C 0.283 174.932 174.600 0.083 0.000 1.295 392 S CA 1.519 59.754 58.200 0.058 0.000 1.277 392 S CB -2.661 60.561 63.200 0.037 0.000 1.557 392 S HN 1.132 nan 8.310 nan 0.000 0.666 393 T N -0.353 114.267 114.554 0.110 0.000 2.637 393 T HA 0.686 4.137 4.350 -1.498 0.000 0.303 393 T C -1.752 173.105 174.700 0.260 0.000 1.288 393 T CA 0.009 62.196 62.100 0.146 0.000 1.040 393 T CB 1.313 70.197 68.868 0.026 0.000 1.644 393 T HN 1.559 nan 8.240 nan 0.000 0.480 394 Y N -0.648 119.664 120.300 0.020 0.000 2.677 394 Y HA 0.771 4.423 4.550 -1.496 0.000 0.334 394 Y C -1.595 174.324 175.900 0.032 0.000 1.196 394 Y CA -1.242 56.881 58.100 0.039 0.000 1.059 394 Y CB 0.934 39.438 38.460 0.073 0.000 1.315 394 Y HN 0.417 nan 8.280 nan 0.000 0.455 395 Q N 2.419 122.254 119.800 0.058 0.000 2.309 395 Q HA 0.522 3.963 4.340 -1.498 0.000 0.264 395 Q C -1.032 175.001 176.000 0.055 0.000 1.008 395 Q CA -0.870 54.911 55.803 -0.035 0.000 0.853 395 Q CB 2.954 31.710 28.738 0.030 0.000 1.314 395 Q HN 0.804 nan 8.270 nan 0.000 0.448 396 L N 1.972 123.195 121.223 0.001 0.000 2.350 396 L HA 0.308 3.749 4.340 -1.498 0.000 0.275 396 L C 0.663 177.567 176.870 0.057 0.000 1.099 396 L CA -0.742 54.147 54.840 0.081 0.000 0.808 396 L CB 0.487 42.577 42.059 0.052 0.000 1.149 396 L HN 0.201 nan 8.230 nan 0.000 0.442 397 K N 1.510 121.942 120.400 0.052 0.000 2.258 397 K HA 0.030 3.451 4.320 -1.498 0.000 0.264 397 K C 0.446 177.031 176.600 -0.024 0.000 1.007 397 K CA -0.276 56.019 56.287 0.013 0.000 0.941 397 K CB 0.716 33.213 32.500 -0.006 0.000 0.966 397 K HN 0.460 nan 8.250 nan 0.000 0.480 398 D N 0.806 121.194 120.400 -0.020 0.000 2.116 398 D HA -0.170 3.571 4.640 -1.498 0.000 0.193 398 D C 1.705 177.981 176.300 -0.040 0.000 0.998 398 D CA 2.233 56.213 54.000 -0.034 0.000 0.836 398 D CB -0.287 40.500 40.800 -0.021 0.000 0.951 398 D HN 0.745 nan 8.370 nan 0.000 0.449 399 T N -0.900 113.629 114.554 -0.041 0.000 2.720 399 T HA -0.168 3.283 4.350 -1.498 0.000 0.268 399 T C 1.776 176.405 174.700 -0.119 0.000 1.037 399 T CA 1.301 63.383 62.100 -0.030 0.000 1.144 399 T CB -0.439 68.441 68.868 0.019 0.000 0.864 399 T HN 0.251 nan 8.240 nan 0.000 0.444 400 E N 0.819 120.846 120.200 -0.289 0.000 2.150 400 E HA 0.034 3.485 4.350 -1.498 0.000 0.193 400 E C 2.085 178.745 176.600 0.101 0.000 0.985 400 E CA 0.752 56.988 56.400 -0.274 0.000 0.814 400 E CB -0.281 29.306 29.700 -0.188 0.000 0.752 400 E HN 0.322 nan 8.360 nan 0.000 0.466 401 L N 1.097 122.318 121.223 -0.005 0.000 1.994 401 L HA -0.155 3.286 4.340 -1.498 0.000 0.208 401 L C 2.079 178.921 176.870 -0.047 0.000 1.071 401 L CA 1.548 56.339 54.840 -0.081 0.000 0.745 401 L CB -0.234 41.739 42.059 -0.144 0.000 0.892 401 L HN 0.094 nan 8.230 nan 0.000 0.431 402 I N -1.554 119.013 120.570 -0.005 0.000 2.127 402 I HA -0.375 2.896 4.170 -1.498 0.000 0.241 402 I C 2.424 178.629 176.117 0.146 0.000 1.075 402 I CA 1.964 63.281 61.300 0.029 0.000 1.334 402 I CB -0.559 37.458 38.000 0.029 0.000 1.040 402 I HN 0.373 nan 8.210 nan 0.000 0.405 403 Y N 1.656 122.030 120.300 0.124 0.000 2.165 403 Y HA -0.218 3.433 4.550 -1.499 0.000 0.286 403 Y C 2.362 178.454 175.900 0.320 0.000 1.155 403 Y CA 1.702 59.961 58.100 0.265 0.000 1.164 403 Y CB -0.734 37.879 38.460 0.255 0.000 0.978 403 Y HN 0.094 nan 8.280 nan 0.000 0.513 404 G N -0.241 108.746 108.800 0.312 0.000 2.421 404 G HA2 -0.246 2.815 3.960 -1.498 0.000 0.216 404 G HA3 -0.246 2.815 3.960 -1.498 0.000 0.216 404 G C 1.793 176.652 174.900 -0.070 0.000 1.171 404 G CA 0.945 46.109 45.100 0.107 0.000 0.775 404 G HN 0.603 nan 8.290 nan 0.000 0.543 405 A N 0.739 123.510 122.820 -0.082 0.000 1.898 405 A HA 0.052 3.473 4.320 -1.498 0.000 0.216 405 A C 2.295 179.910 177.584 0.051 0.000 1.181 405 A CA 1.842 53.821 52.037 -0.097 0.000 0.620 405 A CB -0.323 18.628 19.000 -0.080 0.000 0.819 405 A HN 0.351 nan 8.150 nan 0.000 0.442 406 K N -1.281 119.193 120.400 0.124 0.000 2.097 406 K HA -0.181 3.240 4.320 -1.498 0.000 0.206 406 K C 1.912 178.602 176.600 0.149 0.000 1.049 406 K CA 1.769 58.209 56.287 0.255 0.000 0.933 406 K CB -0.294 32.370 32.500 0.274 0.000 0.717 406 K HN 0.636 nan 8.250 nan 0.000 0.442 407 H N -0.179 118.827 119.070 -0.106 0.000 2.436 407 H HA 0.065 3.721 4.556 -1.499 0.000 0.294 407 H C 1.862 177.063 175.328 -0.212 0.000 1.048 407 H CA 1.094 56.968 56.048 -0.290 0.000 1.353 407 H CB -0.015 29.467 29.762 -0.466 0.000 1.414 407 H HN 0.239 nan 8.280 nan 0.000 0.536 408 A N 0.312 123.048 122.820 -0.140 0.000 1.933 408 A HA -0.200 3.221 4.320 -1.498 0.000 0.218 408 A C 2.014 179.599 177.584 0.001 0.000 1.175 408 A CA 1.433 53.284 52.037 -0.310 0.000 0.628 408 A CB -0.876 17.569 19.000 -0.924 0.000 0.814 408 A HN 0.605 nan 8.150 nan 0.000 0.444 409 W N 0.845 122.132 121.300 -0.022 0.000 2.409 409 W HA -0.062 3.701 4.660 -1.495 0.000 0.299 409 W C 2.279 178.740 176.519 -0.097 0.000 1.203 409 W CA 1.305 58.681 57.345 0.052 0.000 1.298 409 W CB -0.648 28.829 29.460 0.027 0.000 1.127 409 W HN 0.346 nan 8.180 nan 0.000 0.528 410 R N 0.311 120.700 120.500 -0.185 0.000 2.105 410 R HA -0.181 3.260 4.340 -1.498 0.000 0.239 410 R C 1.487 177.587 176.300 -0.333 0.000 1.135 410 R CA 1.770 57.508 56.100 -0.603 0.000 0.967 410 R CB -0.469 29.054 30.300 -1.296 0.000 0.861 410 R HN 0.093 nan 8.270 nan 0.000 0.442 411 N N 0.195 118.775 118.700 -0.200 0.000 2.398 411 N HA 0.016 3.856 4.740 -1.498 0.000 0.188 411 N C -0.360 175.109 175.510 -0.070 0.000 1.122 411 N CA 0.528 53.497 53.050 -0.135 0.000 0.866 411 N CB 0.519 38.939 38.487 -0.111 0.000 0.970 411 N HN 0.133 nan 8.380 nan 0.000 0.462 412 A N 1.214 124.046 122.820 0.020 0.000 2.639 412 A HA 0.138 3.559 4.320 -1.498 0.000 0.295 412 A C 1.456 179.030 177.584 -0.017 0.000 1.443 412 A CA -0.149 51.908 52.037 0.033 0.000 1.117 412 A CB -0.318 18.763 19.000 0.135 0.000 1.098 412 A HN 0.281 nan 8.150 nan 0.000 0.552 413 S N 2.529 118.177 115.700 -0.087 0.000 2.465 413 S HA -0.179 3.392 4.470 -1.498 0.000 0.241 413 S C 1.472 176.026 174.600 -0.078 0.000 1.000 413 S CA 1.307 59.454 58.200 -0.088 0.000 0.964 413 S CB -0.211 62.902 63.200 -0.145 0.000 0.763 413 S HN 0.758 nan 8.310 nan 0.000 0.512 414 R N -0.565 119.857 120.500 -0.130 0.000 2.334 414 R HA 0.277 3.718 4.340 -1.498 0.000 0.216 414 R C 0.159 176.468 176.300 0.015 0.000 0.905 414 R CA -0.002 56.031 56.100 -0.111 0.000 1.064 414 R CB 0.022 30.040 30.300 -0.470 0.000 1.046 414 R HN 0.438 nan 8.270 nan 0.000 0.508 415 C N 0.548 119.849 119.300 0.001 0.000 2.325 415 C HA 0.227 3.788 4.460 -1.498 0.000 0.347 415 C C 1.863 176.828 174.990 -0.043 0.000 1.263 415 C CA -0.621 58.423 59.018 0.045 0.000 1.806 415 C CB 0.719 28.550 27.740 0.152 0.000 2.405 415 C HN 0.253 nan 8.230 nan 0.000 0.537 416 V N 5.811 125.660 119.914 -0.108 0.000 3.406 416 V HA 0.226 3.447 4.120 -1.498 0.000 0.263 416 V C 1.730 177.856 176.094 0.054 0.000 1.172 416 V CA 1.944 64.076 62.300 -0.280 0.000 1.140 416 V CB -0.027 31.647 31.823 -0.248 0.000 0.784 416 V HN 1.075 nan 8.190 nan 0.000 0.467 417 G N -0.641 108.223 108.800 0.108 0.000 3.523 417 G HA2 0.086 3.147 3.960 -1.498 0.000 0.270 417 G HA3 0.086 3.147 3.960 -1.498 0.000 0.270 417 G C 1.131 176.069 174.900 0.064 0.000 1.134 417 G CA -0.378 44.797 45.100 0.126 0.000 0.825 417 G HN 0.414 nan 8.290 nan 0.000 0.534 418 R N -0.119 120.357 120.500 -0.039 0.000 2.328 418 R HA 0.118 3.559 4.340 -1.498 0.000 0.207 418 R C 1.963 177.765 176.300 -0.831 0.000 1.056 418 R CA 0.138 55.932 56.100 -0.510 0.000 1.016 418 R CB -0.130 29.940 30.300 -0.384 0.000 0.872 418 R HN 0.447 nan 8.270 nan 0.000 0.471 419 I N 0.947 121.151 120.570 -0.609 0.000 2.700 419 I HA -0.238 3.033 4.170 -1.498 0.000 0.261 419 I C 1.094 177.062 176.117 -0.249 0.000 1.219 419 I CA 1.251 62.327 61.300 -0.373 0.000 1.463 419 I CB 0.166 38.140 38.000 -0.043 0.000 1.092 419 I HN 0.219 nan 8.210 nan 0.000 0.452 420 Q N 0.406 120.005 119.800 -0.334 0.000 2.360 420 Q HA -0.075 3.366 4.340 -1.498 0.000 0.202 420 Q C 1.589 177.109 176.000 -0.801 0.000 0.915 420 Q CA 0.218 55.818 55.803 -0.339 0.000 0.943 420 Q CB -0.146 28.558 28.738 -0.058 0.000 1.064 420 Q HN 0.770 nan 8.270 nan 0.000 0.511 421 W N 1.298 121.849 121.300 -1.249 0.000 2.325 421 W HA -0.222 3.538 4.660 -1.500 0.000 0.299 421 W C 1.355 177.498 176.519 -0.628 0.000 1.215 421 W CA 1.623 58.063 57.345 -1.509 0.000 1.244 421 W CB -1.276 27.471 29.460 -1.187 0.000 1.140 421 W HN 0.168 nan 8.180 nan 0.000 0.523 422 S N 0.891 115.610 115.700 -1.634 0.000 2.515 422 S HA -0.055 3.516 4.470 -1.498 0.000 0.231 422 S C 1.423 175.689 174.600 -0.557 0.000 0.987 422 S CA 0.900 58.287 58.200 -1.356 0.000 0.936 422 S CB -0.480 61.831 63.200 -1.482 0.000 0.766 422 S HN 0.358 nan 8.310 nan 0.000 0.528 423 K N 0.724 120.910 120.400 -0.356 0.000 2.437 423 K HA 0.327 3.748 4.320 -1.498 0.000 0.198 423 K C -0.150 176.465 176.600 0.025 0.000 1.024 423 K CA -0.348 55.867 56.287 -0.120 0.000 1.148 423 K CB -0.024 32.450 32.500 -0.044 0.000 0.860 423 K HN 0.308 nan 8.250 nan 0.000 0.515 424 L N 1.990 123.267 121.223 0.090 0.000 2.513 424 L HA 0.000 3.441 4.340 -1.498 0.000 0.272 424 L C -0.101 176.755 176.870 -0.023 0.000 1.187 424 L CA 0.243 55.173 54.840 0.150 0.000 0.895 424 L CB 0.488 42.718 42.059 0.285 0.000 1.147 424 L HN 0.032 nan 8.230 nan 0.000 0.483 425 Q N 3.841 123.583 119.800 -0.096 0.000 2.314 425 Q HA 0.409 3.850 4.340 -1.498 0.000 0.257 425 Q C -1.363 174.308 176.000 -0.549 0.000 0.975 425 Q CA -0.195 55.397 55.803 -0.351 0.000 0.933 425 Q CB 1.033 29.514 28.738 -0.429 0.000 1.195 425 Q HN 0.540 nan 8.270 nan 0.000 0.426 426 V N 5.857 125.458 119.914 -0.523 0.000 2.394 426 V HA 0.429 3.650 4.120 -1.498 0.000 0.282 426 V C -0.653 175.090 176.094 -0.585 0.000 1.031 426 V CA -0.525 61.511 62.300 -0.439 0.000 0.881 426 V CB 0.549 32.233 31.823 -0.232 0.000 0.982 426 V HN 0.636 nan 8.190 nan 0.000 0.451 427 F N 2.514 122.345 119.950 -0.198 0.000 2.388 427 F HA 0.377 4.009 4.527 -1.491 0.000 0.358 427 F C 0.397 176.033 175.800 -0.273 0.000 1.122 427 F CA -1.119 56.757 58.000 -0.207 0.000 1.056 427 F CB 1.167 40.059 39.000 -0.181 0.000 1.155 427 F HN 0.429 nan 8.300 nan 0.000 0.461 428 D N 3.125 123.490 120.400 -0.060 0.000 2.352 428 D HA 0.364 4.105 4.640 -1.498 0.000 0.245 428 D C 0.193 176.315 176.300 -0.296 0.000 1.224 428 D CA 0.202 54.095 54.000 -0.178 0.000 0.879 428 D CB 1.212 41.950 40.800 -0.103 0.000 1.057 428 D HN 0.628 nan 8.370 nan 0.000 0.491 429 A N 4.605 127.077 122.820 -0.581 0.000 2.594 429 A HA 0.150 3.571 4.320 -1.498 0.000 0.287 429 A C 1.576 178.867 177.584 -0.489 0.000 1.227 429 A CA -0.378 51.075 52.037 -0.974 0.000 0.952 429 A CB 0.059 17.987 19.000 -1.786 0.000 1.161 429 A HN 0.544 nan 8.150 nan 0.000 0.524 430 R N 0.732 121.064 120.500 -0.279 0.000 2.357 430 R HA -0.071 3.370 4.340 -1.498 0.000 0.202 430 R C 0.544 176.794 176.300 -0.082 0.000 1.047 430 R CA 1.162 57.169 56.100 -0.156 0.000 1.034 430 R CB 0.073 30.331 30.300 -0.070 0.000 0.875 430 R HN 0.669 nan 8.270 nan 0.000 0.473 431 D N -1.006 119.376 120.400 -0.030 0.000 2.363 431 D HA -0.039 3.702 4.640 -1.498 0.000 0.214 431 D C 0.242 176.623 176.300 0.136 0.000 1.093 431 D CA -0.320 53.718 54.000 0.062 0.000 0.837 431 D CB -0.500 40.358 40.800 0.097 0.000 0.948 431 D HN -0.026 nan 8.370 nan 0.000 0.507 432 C N 1.343 120.719 119.300 0.127 0.000 2.652 432 C HA 0.443 4.004 4.460 -1.498 0.000 0.412 432 C C 1.864 177.032 174.990 0.295 0.000 1.294 432 C CA 0.828 60.012 59.018 0.277 0.000 2.127 432 C CB 0.231 28.176 27.740 0.342 0.000 2.691 432 C HN 0.572 nan 8.230 nan 0.000 0.615 433 T N -0.236 114.531 114.554 0.356 0.000 2.993 433 T HA 0.247 3.698 4.350 -1.498 0.000 0.260 433 T C 0.292 175.166 174.700 0.291 0.000 0.939 433 T CA 0.606 62.926 62.100 0.366 0.000 0.886 433 T CB -0.156 68.848 68.868 0.226 0.000 1.209 433 T HN 0.864 nan 8.240 nan 0.000 0.518 434 T N -1.426 113.286 114.554 0.264 0.000 2.901 434 T HA 0.818 4.269 4.350 -1.498 0.000 0.293 434 T C 1.420 176.226 174.700 0.176 0.000 1.084 434 T CA -0.217 61.995 62.100 0.186 0.000 1.008 434 T CB 1.554 70.533 68.868 0.186 0.000 1.170 434 T HN 0.117 nan 8.240 nan 0.000 0.509 435 A N 0.022 122.929 122.820 0.145 0.000 1.972 435 A HA -0.029 3.392 4.320 -1.498 0.000 0.219 435 A C 1.981 179.604 177.584 0.064 0.000 1.169 435 A CA 1.683 53.786 52.037 0.109 0.000 0.635 435 A CB -1.388 17.720 19.000 0.179 0.000 0.810 435 A HN 1.002 nan 8.150 nan 0.000 0.446 436 H N -0.771 118.392 119.070 0.155 0.000 2.389 436 H HA 0.015 5.182 4.556 1.019 0.000 0.299 436 H C 2.363 177.720 175.328 0.048 0.000 1.081 436 H CA 1.496 57.601 56.048 0.095 0.000 1.345 436 H CB -0.236 29.645 29.762 0.197 0.000 1.393 436 H HN 0.477 nan 8.280 nan 0.000 0.520 437 G N -0.043 108.891 108.800 0.224 0.000 2.418 437 G HA2 -0.256 2.805 3.960 -1.498 0.000 0.217 437 G HA3 -0.256 2.805 3.960 -1.498 0.000 0.217 437 G C 1.585 176.638 174.900 0.254 0.000 1.158 437 G CA 0.941 46.169 45.100 0.213 0.000 0.771 437 G HN 0.302 nan 8.290 nan 0.000 0.545 438 M N -0.567 119.126 119.600 0.154 0.000 2.175 438 M HA 0.103 3.684 4.480 -1.498 0.000 0.264 438 M C 2.258 178.566 176.300 0.012 0.000 1.063 438 M CA 0.964 56.288 55.300 0.041 0.000 1.119 438 M CB -0.306 32.087 32.600 -0.346 0.000 1.377 438 M HN 0.308 nan 8.290 nan 0.000 0.415 439 F N 1.244 120.982 119.950 -0.354 0.000 2.102 439 F HA -0.242 3.472 4.527 -1.356 0.000 0.298 439 F C 2.163 177.830 175.800 -0.221 0.000 1.105 439 F CA 1.859 59.546 58.000 -0.522 0.000 1.239 439 F CB -0.392 37.838 39.000 -1.284 0.000 0.991 439 F HN 0.210 nan 8.300 nan 0.000 0.474 440 N N -0.834 117.673 118.700 -0.322 0.000 2.061 440 N HA -0.298 3.543 4.740 -1.498 0.000 0.193 440 N C 2.008 177.335 175.510 -0.304 0.000 1.030 440 N CA 1.794 54.634 53.050 -0.350 0.000 0.856 440 N CB -0.449 37.919 38.487 -0.198 0.000 1.023 440 N HN 0.430 nan 8.380 nan 0.000 0.424 441 Y N 1.025 121.261 120.300 -0.107 0.000 2.200 441 Y HA -0.066 3.581 4.550 -1.505 0.000 0.290 441 Y C 2.330 178.173 175.900 -0.094 0.000 1.137 441 Y CA 0.947 59.010 58.100 -0.061 0.000 1.163 441 Y CB 0.013 38.552 38.460 0.133 0.000 0.988 441 Y HN 0.104 nan 8.280 nan 0.000 0.518 442 I N -1.589 119.039 120.570 0.097 0.000 2.252 442 I HA -0.346 2.925 4.170 -1.498 0.000 0.245 442 I C 2.296 178.336 176.117 -0.129 0.000 1.102 442 I CA 0.803 62.100 61.300 -0.006 0.000 1.385 442 I CB -0.477 37.502 38.000 -0.035 0.000 1.064 442 I HN 0.316 nan 8.210 nan 0.000 0.414 443 C N 0.868 119.968 119.300 -0.333 0.000 2.413 443 C HA -0.155 3.405 4.460 -1.498 0.000 0.276 443 C C 2.630 177.514 174.990 -0.177 0.000 1.248 443 C CA 0.998 59.817 59.018 -0.332 0.000 1.742 443 C CB -1.409 26.003 27.740 -0.547 0.000 2.017 443 C HN 0.551 nan 8.230 nan 0.000 0.481 444 N N -0.168 118.414 118.700 -0.198 0.000 2.166 444 N HA -0.143 3.698 4.740 -1.498 0.000 0.186 444 N C 1.427 176.842 175.510 -0.157 0.000 1.019 444 N CA 1.533 54.465 53.050 -0.196 0.000 0.856 444 N CB -0.816 37.495 38.487 -0.294 0.000 0.993 444 N HN 0.778 nan 8.380 nan 0.000 0.426 445 H N 0.238 119.166 119.070 -0.237 0.000 2.293 445 H HA -0.004 3.653 4.556 -1.498 0.000 0.300 445 H C 1.822 177.175 175.328 0.043 0.000 1.082 445 H CA 1.616 57.595 56.048 -0.116 0.000 1.308 445 H CB 0.025 29.767 29.762 -0.034 0.000 1.375 445 H HN -0.097 nan 8.280 nan 0.000 0.495 446 V N 1.123 121.193 119.914 0.260 0.000 2.324 446 V HA -0.290 2.931 4.120 -1.498 0.000 0.250 446 V C 2.511 178.682 176.094 0.128 0.000 1.060 446 V CA 2.346 64.755 62.300 0.182 0.000 1.042 446 V CB -0.570 31.279 31.823 0.043 0.000 0.650 446 V HN 0.441 nan 8.190 nan 0.000 0.450 447 K N -1.098 119.346 120.400 0.073 0.000 2.057 447 K HA -0.213 3.208 4.320 -1.498 0.000 0.206 447 K C 2.272 178.915 176.600 0.071 0.000 1.050 447 K CA 1.681 57.998 56.287 0.049 0.000 0.935 447 K CB -0.311 32.197 32.500 0.014 0.000 0.715 447 K HN 0.514 nan 8.250 nan 0.000 0.439 448 Y N 0.891 121.192 120.300 0.001 0.000 2.097 448 Y HA -0.240 3.410 4.550 -1.500 0.000 0.282 448 Y C 2.003 177.951 175.900 0.079 0.000 1.152 448 Y CA 1.949 60.075 58.100 0.044 0.000 1.136 448 Y CB -0.485 38.022 38.460 0.078 0.000 0.975 448 Y HN 0.149 nan 8.280 nan 0.000 0.498 449 A N -0.910 122.004 122.820 0.156 0.000 1.898 449 A HA -0.137 3.284 4.320 -1.498 0.000 0.216 449 A C 2.213 179.830 177.584 0.054 0.000 1.181 449 A CA 2.104 54.205 52.037 0.107 0.000 0.620 449 A CB -1.287 17.852 19.000 0.232 0.000 0.819 449 A HN 0.517 nan 8.150 nan 0.000 0.442 450 T N -0.092 114.504 114.554 0.070 0.000 2.708 450 T HA -0.131 3.320 4.350 -1.498 0.000 0.266 450 T C 1.096 175.795 174.700 -0.002 0.000 1.037 450 T CA 1.363 63.498 62.100 0.059 0.000 1.146 450 T CB -0.441 68.464 68.868 0.061 0.000 0.865 450 T HN 0.647 nan 8.240 nan 0.000 0.435 451 N N 1.168 119.836 118.700 -0.053 0.000 2.714 451 N HA -0.230 3.611 4.740 -1.498 0.000 0.252 451 N C -0.277 175.200 175.510 -0.054 0.000 1.014 451 N CA 0.750 53.745 53.050 -0.093 0.000 0.735 451 N CB -1.508 36.880 38.487 -0.164 0.000 0.924 451 N HN 0.589 nan 8.380 nan 0.000 0.540 452 K N -2.473 117.909 120.400 -0.031 0.000 3.088 452 K HA -0.234 3.187 4.320 -1.498 0.000 0.273 452 K C 1.062 177.643 176.600 -0.032 0.000 1.111 452 K CA 1.035 57.306 56.287 -0.027 0.000 0.803 452 K CB -1.717 30.765 32.500 -0.031 0.000 1.226 452 K HN 0.933 nan 8.250 nan 0.000 0.485 453 G N 0.559 109.346 108.800 -0.021 0.000 2.278 453 G HA2 -0.317 2.744 3.960 -1.498 0.000 0.210 453 G HA3 -0.317 2.744 3.960 -1.498 0.000 0.210 453 G C -0.127 174.755 174.900 -0.029 0.000 1.000 453 G CA 0.089 45.175 45.100 -0.023 0.000 0.635 453 G HN 0.465 nan 8.290 nan 0.000 0.495 454 N N 1.665 120.336 118.700 -0.049 0.000 3.034 454 N HA 0.438 4.278 4.740 -1.498 0.000 0.265 454 N C 0.692 176.168 175.510 -0.058 0.000 1.166 454 N CA -0.550 52.453 53.050 -0.079 0.000 1.081 454 N CB -0.163 38.274 38.487 -0.083 0.000 1.378 454 N HN 0.303 nan 8.380 nan 0.000 0.520 455 L N 2.255 123.471 121.223 -0.012 0.000 2.514 455 L HA 0.087 3.527 4.340 -1.498 0.000 0.280 455 L C 0.578 177.562 176.870 0.189 0.000 1.223 455 L CA 0.600 55.513 54.840 0.121 0.000 0.864 455 L CB 0.205 42.445 42.059 0.301 0.000 1.118 455 L HN 0.438 nan 8.230 nan 0.000 0.494 456 R N 1.673 122.288 120.500 0.192 0.000 2.513 456 R HA 0.331 3.772 4.340 -1.498 0.000 0.301 456 R C -0.652 175.803 176.300 0.259 0.000 0.968 456 R CA -0.639 55.593 56.100 0.220 0.000 0.872 456 R CB 2.069 32.358 30.300 -0.019 0.000 1.177 456 R HN 0.564 nan 8.270 nan 0.000 0.444 457 S N 1.470 117.328 115.700 0.264 0.000 2.549 457 S HA 0.428 3.999 4.470 -1.498 0.000 0.286 457 S C -0.176 174.478 174.600 0.089 0.000 1.314 457 S CA -0.102 58.155 58.200 0.094 0.000 1.062 457 S CB 1.105 64.339 63.200 0.057 0.000 0.865 457 S HN 0.711 nan 8.310 nan 0.000 0.498 458 A N 2.424 125.250 122.820 0.011 0.000 2.601 458 A HA 0.811 4.232 4.320 -1.498 0.000 0.291 458 A C -1.341 176.273 177.584 0.050 0.000 1.075 458 A CA -0.664 51.331 52.037 -0.070 0.000 0.671 458 A CB 1.119 20.033 19.000 -0.143 0.000 1.277 458 A HN 0.788 nan 8.150 nan 0.000 0.417 459 I N 0.174 120.775 120.570 0.052 0.000 2.722 459 I HA 0.680 3.950 4.170 -1.498 0.000 0.295 459 I C -1.140 175.092 176.117 0.191 0.000 1.161 459 I CA -0.127 61.311 61.300 0.230 0.000 1.032 459 I CB 2.463 40.551 38.000 0.146 0.000 1.244 459 I HN 0.613 nan 8.210 nan 0.000 0.421 460 T N 7.599 122.276 114.554 0.205 0.000 2.812 460 T HA 0.580 4.031 4.350 -1.498 0.000 0.282 460 T C -0.489 174.004 174.700 -0.346 0.000 0.990 460 T CA -0.246 61.832 62.100 -0.036 0.000 0.960 460 T CB 1.002 69.868 68.868 -0.004 0.000 0.948 460 T HN 0.292 nan 8.240 nan 0.000 0.438 461 I N 4.064 124.341 120.570 -0.487 0.000 2.354 461 I HA 0.413 3.684 4.170 -1.498 0.000 0.286 461 I C -0.468 175.282 176.117 -0.613 0.000 1.007 461 I CA -0.686 60.330 61.300 -0.474 0.000 1.167 461 I CB 0.738 38.454 38.000 -0.474 0.000 1.320 461 I HN 0.459 nan 8.210 nan 0.000 0.458 462 F N 6.595 126.447 119.950 -0.163 0.000 2.368 462 F HA 0.418 4.053 4.527 -1.487 0.000 0.308 462 F C -1.845 173.796 175.800 -0.265 0.000 1.198 462 F CA -2.295 55.517 58.000 -0.314 0.000 1.130 462 F CB -0.243 38.584 39.000 -0.288 0.000 1.300 462 F HN 0.225 nan 8.300 nan 0.000 0.537 463 P HA -0.026 nan 4.420 nan 0.000 0.264 463 P C -0.940 176.337 177.300 -0.039 0.000 1.183 463 P CA -0.049 62.895 63.100 -0.261 0.000 0.763 463 P CB 0.198 31.596 31.700 -0.505 0.000 0.807 464 Q N 3.182 122.926 119.800 -0.093 0.000 2.492 464 Q HA 0.140 3.581 4.340 -1.498 0.000 0.238 464 Q C 0.159 176.065 176.000 -0.157 0.000 1.045 464 Q CA -0.586 54.984 55.803 -0.387 0.000 0.934 464 Q CB 0.729 28.949 28.738 -0.863 0.000 1.276 464 Q HN 0.328 nan 8.270 nan 0.000 0.521 465 R N 0.302 120.696 120.500 -0.177 0.000 2.590 465 R HA 0.034 3.475 4.340 -1.498 0.000 0.274 465 R C 0.197 176.462 176.300 -0.058 0.000 1.061 465 R CA 0.933 57.004 56.100 -0.050 0.000 1.081 465 R CB 0.582 30.848 30.300 -0.055 0.000 0.984 465 R HN 0.967 nan 8.270 nan 0.000 0.448 466 T N -0.539 114.020 114.554 0.009 0.000 3.571 466 T HA 0.026 3.477 4.350 -1.498 0.000 0.217 466 T C 0.696 175.406 174.700 0.017 0.000 0.925 466 T CA 0.345 62.442 62.100 -0.005 0.000 1.376 466 T CB -0.233 68.627 68.868 -0.014 0.000 1.375 466 T HN 0.740 nan 8.240 nan 0.000 0.404 467 D N 0.417 120.856 120.400 0.065 0.000 2.462 467 D HA 0.409 4.150 4.640 -1.498 0.000 0.221 467 D C 1.484 177.834 176.300 0.085 0.000 1.173 467 D CA 0.259 54.303 54.000 0.074 0.000 0.831 467 D CB -0.232 40.626 40.800 0.098 0.000 1.001 467 D HN 0.832 nan 8.370 nan 0.000 0.499 468 G N 0.838 109.687 108.800 0.081 0.000 2.189 468 G HA2 -0.414 2.647 3.960 -1.498 0.000 0.267 468 G HA3 -0.414 2.647 3.960 -1.498 0.000 0.267 468 G C 1.070 176.003 174.900 0.054 0.000 0.975 468 G CA 0.636 45.770 45.100 0.056 0.000 0.644 468 G HN 0.453 nan 8.290 nan 0.000 0.537 469 K N -0.471 119.989 120.400 0.100 0.000 2.358 469 K HA 0.207 3.628 4.320 -1.498 0.000 0.197 469 K C 0.369 176.815 176.600 -0.256 0.000 1.025 469 K CA 0.321 56.580 56.287 -0.047 0.000 1.104 469 K CB 0.333 32.790 32.500 -0.071 0.000 0.855 469 K HN 0.566 nan 8.250 nan 0.000 0.531 470 H N 0.074 119.148 119.070 0.006 0.000 2.676 470 H HA 0.198 3.853 4.556 -1.500 0.000 0.238 470 H C -1.240 174.085 175.328 -0.005 0.000 1.276 470 H CA -0.869 55.169 56.048 -0.016 0.000 0.983 470 H CB 0.143 29.913 29.762 0.013 0.000 2.000 470 H HN -0.036 nan 8.280 nan 0.000 0.584 471 D N 0.357 120.804 120.400 0.077 0.000 2.382 471 D HA 0.096 3.837 4.640 -1.498 0.000 0.245 471 D C -0.096 176.236 176.300 0.053 0.000 1.120 471 D CA 0.138 54.209 54.000 0.117 0.000 0.890 471 D CB 0.635 41.481 40.800 0.077 0.000 1.201 471 D HN 0.113 nan 8.370 nan 0.000 0.433 472 F N 2.107 122.093 119.950 0.060 0.000 2.404 472 F HA 0.437 4.060 4.527 -1.506 0.000 0.345 472 F C 0.883 176.711 175.800 0.047 0.000 1.110 472 F CA -0.247 57.771 58.000 0.030 0.000 1.130 472 F CB 0.834 39.859 39.000 0.042 0.000 1.129 472 F HN -0.133 nan 8.300 nan 0.000 0.500 473 R N 1.844 122.443 120.500 0.165 0.000 2.626 473 R HA 0.523 3.964 4.340 -1.498 0.000 0.274 473 R C -1.788 174.645 176.300 0.222 0.000 1.031 473 R CA -0.929 55.284 56.100 0.188 0.000 0.898 473 R CB 2.075 32.488 30.300 0.188 0.000 1.222 473 R HN 0.364 nan 8.270 nan 0.000 0.455 474 V N 2.947 122.979 119.914 0.197 0.000 2.347 474 V HA 0.182 3.403 4.120 -1.498 0.000 0.280 474 V C 0.264 176.532 176.094 0.290 0.000 1.021 474 V CA -0.450 61.961 62.300 0.184 0.000 0.847 474 V CB 1.309 33.178 31.823 0.077 0.000 0.990 474 V HN 0.736 nan 8.190 nan 0.000 0.444 475 W N 2.414 123.744 121.300 0.050 0.000 2.467 475 W HA 0.019 3.798 4.660 -1.470 0.000 0.275 475 W C 1.114 177.582 176.519 -0.085 0.000 1.239 475 W CA -0.315 57.125 57.345 0.159 0.000 1.266 475 W CB -0.713 29.006 29.460 0.431 0.000 1.112 475 W HN 0.533 nan 8.180 nan 0.000 0.576 476 N N -0.399 118.243 118.700 -0.097 0.000 2.340 476 N HA -0.015 3.826 4.740 -1.498 0.000 0.236 476 N C 1.126 176.426 175.510 -0.350 0.000 1.296 476 N CA 0.730 53.402 53.050 -0.631 0.000 0.896 476 N CB 0.434 38.711 38.487 -0.351 0.000 1.127 476 N HN -0.280 nan 8.380 nan 0.000 0.442 477 S N -0.415 115.068 115.700 -0.361 0.000 2.421 477 S HA 0.064 3.635 4.470 -1.498 0.000 0.224 477 S C 0.141 174.632 174.600 -0.181 0.000 1.035 477 S CA 0.656 58.739 58.200 -0.194 0.000 0.953 477 S CB 0.118 63.248 63.200 -0.117 0.000 0.810 477 S HN 0.516 nan 8.310 nan 0.000 0.497 478 Q N -0.467 119.214 119.800 -0.199 0.000 2.421 478 Q HA 0.436 3.877 4.340 -1.498 0.000 0.280 478 Q C 0.202 176.063 176.000 -0.233 0.000 1.085 478 Q CA -0.396 55.289 55.803 -0.197 0.000 0.807 478 Q CB 1.889 30.565 28.738 -0.104 0.000 1.405 478 Q HN 0.089 nan 8.270 nan 0.000 0.419 479 L N 0.684 121.767 121.223 -0.233 0.000 2.079 479 L HA -0.051 3.390 4.340 -1.498 0.000 0.210 479 L C 0.543 177.263 176.870 -0.251 0.000 1.081 479 L CA 1.407 56.121 54.840 -0.209 0.000 0.752 479 L CB -0.070 41.865 42.059 -0.207 0.000 0.896 479 L HN 0.489 nan 8.230 nan 0.000 0.433 480 I N -0.367 119.977 120.570 -0.377 0.000 2.418 480 I HA 0.358 3.629 4.170 -1.498 0.000 0.287 480 I C -0.226 175.281 176.117 -1.017 0.000 1.008 480 I CA -0.295 60.619 61.300 -0.644 0.000 1.104 480 I CB 1.577 39.140 38.000 -0.728 0.000 1.264 480 I HN 0.045 nan 8.210 nan 0.000 0.438 481 R N 4.165 124.194 120.500 -0.785 0.000 2.734 481 R HA 0.494 3.935 4.340 -1.498 0.000 0.271 481 R C -1.700 174.353 176.300 -0.412 0.000 1.021 481 R CA -1.035 54.716 56.100 -0.582 0.000 0.893 481 R CB 2.503 32.699 30.300 -0.173 0.000 1.244 481 R HN 0.394 nan 8.270 nan 0.000 0.464 482 Y N 0.265 120.588 120.300 0.038 0.000 2.334 482 Y HA 0.458 4.110 4.550 -1.497 0.000 0.328 482 Y C 0.842 176.801 175.900 0.098 0.000 1.130 482 Y CA -0.718 57.454 58.100 0.120 0.000 1.163 482 Y CB 1.613 40.219 38.460 0.243 0.000 1.207 482 Y HN 0.627 nan 8.280 nan 0.000 0.471 483 A N 1.803 124.768 122.820 0.242 0.000 2.346 483 A HA 0.637 4.058 4.320 -1.498 0.000 0.252 483 A C 0.363 177.832 177.584 -0.191 0.000 1.089 483 A CA 0.257 52.279 52.037 -0.025 0.000 0.797 483 A CB -0.113 18.856 19.000 -0.051 0.000 1.047 483 A HN 0.886 nan 8.150 nan 0.000 0.494 484 G N -0.590 107.951 108.800 -0.432 0.000 2.687 484 G HA2 0.589 3.650 3.960 -1.498 0.000 0.301 484 G HA3 0.589 3.650 3.960 -1.498 0.000 0.301 484 G C -1.478 173.161 174.900 -0.435 0.000 1.416 484 G CA -0.313 44.592 45.100 -0.325 0.000 1.005 484 G HN 0.542 nan 8.290 nan 0.000 0.509 485 Y N 0.495 120.807 120.300 0.020 0.000 2.425 485 Y HA 0.497 4.147 4.550 -1.500 0.000 0.344 485 Y C 0.335 176.230 175.900 -0.009 0.000 0.969 485 Y CA -1.305 56.802 58.100 0.013 0.000 1.052 485 Y CB 2.155 40.622 38.460 0.012 0.000 1.215 485 Y HN 0.340 nan 8.280 nan 0.000 0.451 486 K N 3.401 123.885 120.400 0.141 0.000 2.312 486 K HA 0.296 3.717 4.320 -1.498 0.000 0.287 486 K C -0.504 176.133 176.600 0.062 0.000 1.062 486 K CA -0.407 55.923 56.287 0.072 0.000 0.934 486 K CB 0.692 33.220 32.500 0.046 0.000 1.027 486 K HN 0.640 nan 8.250 nan 0.000 0.478 487 Q N 2.543 122.366 119.800 0.038 0.000 2.240 487 Q HA 0.184 3.625 4.340 -1.498 0.000 0.260 487 Q C -1.779 174.224 176.000 0.005 0.000 1.018 487 Q CA -2.202 53.610 55.803 0.015 0.000 0.898 487 Q CB 0.860 29.601 28.738 0.006 0.000 1.301 487 Q HN 0.246 nan 8.270 nan 0.000 0.469 488 P HA -0.210 nan 4.420 nan 0.000 0.215 488 P C 0.186 177.484 177.300 -0.003 0.000 1.157 488 P CA 1.374 64.471 63.100 -0.006 0.000 0.874 488 P CB 0.137 31.830 31.700 -0.012 0.000 0.790 489 D N -1.587 118.810 120.400 -0.004 0.000 2.362 489 D HA -0.131 3.610 4.640 -1.498 0.000 0.215 489 D C 1.692 177.993 176.300 0.001 0.000 0.978 489 D CA 1.784 55.782 54.000 -0.002 0.000 0.921 489 D CB -0.590 40.209 40.800 -0.002 0.000 0.895 489 D HN 0.314 nan 8.370 nan 0.000 0.494 490 G N 0.302 109.104 108.800 0.004 0.000 2.225 490 G HA2 -0.316 2.745 3.960 -1.498 0.000 0.254 490 G HA3 -0.316 2.745 3.960 -1.498 0.000 0.254 490 G C 0.632 175.536 174.900 0.008 0.000 0.988 490 G CA 0.666 45.770 45.100 0.006 0.000 0.625 490 G HN 0.577 nan 8.290 nan 0.000 0.527 491 S N -0.505 115.199 115.700 0.006 0.000 2.626 491 S HA 0.659 4.230 4.470 -1.498 0.000 0.257 491 S C 0.087 174.691 174.600 0.007 0.000 1.288 491 S CA 0.682 58.885 58.200 0.004 0.000 0.980 491 S CB 1.647 64.848 63.200 0.001 0.000 0.975 491 S HN 0.642 nan 8.310 nan 0.000 0.577 492 T N 1.296 115.848 114.554 -0.004 0.000 2.824 492 T HA 0.512 3.963 4.350 -1.498 0.000 0.282 492 T C -0.960 173.729 174.700 -0.017 0.000 0.993 492 T CA -0.484 61.613 62.100 -0.004 0.000 0.967 492 T CB 1.063 69.913 68.868 -0.029 0.000 0.960 492 T HN 0.548 nan 8.240 nan 0.000 0.441 493 L N 3.812 125.060 121.223 0.042 0.000 2.289 493 L HA 0.732 4.173 4.340 -1.498 0.000 0.285 493 L C 0.764 177.670 176.870 0.060 0.000 1.049 493 L CA 1.168 56.044 54.840 0.060 0.000 0.804 493 L CB 0.096 42.231 42.059 0.127 0.000 1.195 493 L HN 0.965 nan 8.230 nan 0.000 0.428 494 G N 3.931 112.673 108.800 -0.097 0.000 2.488 494 G HA2 -0.233 2.828 3.960 -1.498 0.000 0.237 494 G HA3 -0.233 2.828 3.960 -1.498 0.000 0.237 494 G C -0.723 173.835 174.900 -0.570 0.000 1.209 494 G CA 0.036 45.019 45.100 -0.196 0.000 0.929 494 G HN 0.793 nan 8.290 nan 0.000 0.578 495 D N 1.677 121.915 120.400 -0.270 0.000 2.396 495 D HA 0.566 4.307 4.640 -1.498 0.000 0.225 495 D C -0.991 175.258 176.300 -0.086 0.000 1.121 495 D CA -1.970 51.902 54.000 -0.213 0.000 0.853 495 D CB 1.430 42.450 40.800 0.368 0.000 1.043 495 D HN -0.016 nan 8.370 nan 0.000 0.500 496 P HA -0.123 nan 4.420 nan 0.000 0.217 496 P C 0.968 178.283 177.300 0.025 0.000 1.148 496 P CA 1.127 64.203 63.100 -0.040 0.000 0.828 496 P CB 0.252 31.927 31.700 -0.041 0.000 0.783 497 A N -0.540 122.324 122.820 0.074 0.000 2.070 497 A HA -0.152 3.269 4.320 -1.498 0.000 0.220 497 A C 1.626 179.277 177.584 0.112 0.000 1.159 497 A CA 1.490 53.590 52.037 0.106 0.000 0.656 497 A CB -0.872 18.219 19.000 0.153 0.000 0.800 497 A HN 0.186 nan 8.150 nan 0.000 0.453 498 N N -0.562 118.200 118.700 0.104 0.000 2.234 498 N HA 0.137 3.978 4.740 -1.498 0.000 0.227 498 N C 1.080 176.624 175.510 0.058 0.000 1.151 498 N CA 0.260 53.379 53.050 0.115 0.000 0.865 498 N CB 0.691 39.263 38.487 0.142 0.000 1.066 498 N HN 0.197 nan 8.380 nan 0.000 0.515 499 V N 1.163 121.087 119.914 0.015 0.000 2.282 499 V HA -0.283 2.938 4.120 -1.498 0.000 0.249 499 V C 2.624 178.697 176.094 -0.036 0.000 1.057 499 V CA 1.873 64.155 62.300 -0.029 0.000 1.032 499 V CB -0.411 31.406 31.823 -0.010 0.000 0.645 499 V HN 0.382 nan 8.190 nan 0.000 0.447 500 Q N -1.042 118.749 119.800 -0.016 0.000 2.079 500 Q HA -0.223 3.218 4.340 -1.498 0.000 0.200 500 Q C 2.152 178.026 176.000 -0.210 0.000 0.974 500 Q CA 1.992 57.739 55.803 -0.093 0.000 0.840 500 Q CB -0.165 28.542 28.738 -0.051 0.000 0.898 500 Q HN 0.624 nan 8.270 nan 0.000 0.430 501 F N 0.748 120.527 119.950 -0.286 0.000 2.163 501 F HA -0.107 3.516 4.527 -1.506 0.000 0.297 501 F C 2.113 177.796 175.800 -0.194 0.000 1.094 501 F CA 1.730 59.536 58.000 -0.324 0.000 1.290 501 F CB -0.531 38.376 39.000 -0.155 0.000 1.017 501 F HN -0.020 nan 8.300 nan 0.000 0.483 502 T N 0.123 114.585 114.554 -0.153 0.000 2.803 502 T HA -0.215 3.236 4.350 -1.498 0.000 0.269 502 T C 1.749 176.370 174.700 -0.132 0.000 1.052 502 T CA 1.915 63.904 62.100 -0.186 0.000 1.136 502 T CB -0.287 68.456 68.868 -0.209 0.000 0.864 502 T HN 0.409 nan 8.240 nan 0.000 0.467 503 E N 0.279 120.394 120.200 -0.141 0.000 2.076 503 E HA 0.045 3.496 4.350 -1.498 0.000 0.190 503 E C 2.167 178.686 176.600 -0.136 0.000 0.979 503 E CA 0.643 56.991 56.400 -0.087 0.000 0.807 503 E CB -0.124 29.528 29.700 -0.079 0.000 0.761 503 E HN 0.460 nan 8.360 nan 0.000 0.454 504 I N 0.804 121.222 120.570 -0.253 0.000 2.454 504 I HA -0.305 2.966 4.170 -1.498 0.000 0.254 504 I C 2.182 178.165 176.117 -0.224 0.000 1.156 504 I CA 0.508 61.672 61.300 -0.227 0.000 1.433 504 I CB -0.283 37.548 38.000 -0.281 0.000 1.082 504 I HN 0.281 nan 8.210 nan 0.000 0.432 505 C N 0.731 119.825 119.300 -0.344 0.000 2.446 505 C HA -0.087 3.474 4.460 -1.498 0.000 0.277 505 C C 2.716 177.715 174.990 0.014 0.000 1.275 505 C CA 0.380 59.249 59.018 -0.248 0.000 1.727 505 C CB -0.692 26.809 27.740 -0.398 0.000 2.010 505 C HN 0.422 nan 8.230 nan 0.000 0.486 506 I N 0.736 121.354 120.570 0.080 0.000 2.179 506 I HA -0.277 2.994 4.170 -1.498 0.000 0.242 506 I C 2.733 178.851 176.117 0.002 0.000 1.088 506 I CA 1.720 63.073 61.300 0.088 0.000 1.357 506 I CB -0.766 37.284 38.000 0.082 0.000 1.051 506 I HN 0.440 nan 8.210 nan 0.000 0.409 507 Q N 0.612 120.389 119.800 -0.038 0.000 2.515 507 Q HA -0.263 3.178 4.340 -1.498 0.000 0.215 507 Q C 1.732 177.683 176.000 -0.082 0.000 0.983 507 Q CA 1.321 57.082 55.803 -0.070 0.000 0.905 507 Q CB 0.138 28.823 28.738 -0.088 0.000 0.961 507 Q HN 0.393 nan 8.270 nan 0.000 0.503 508 Q N -1.942 117.823 119.800 -0.058 0.000 2.189 508 Q HA 0.214 3.655 4.340 -1.498 0.000 0.223 508 Q C 0.446 176.421 176.000 -0.042 0.000 0.828 508 Q CA 0.719 56.487 55.803 -0.058 0.000 0.967 508 Q CB 1.228 29.929 28.738 -0.061 0.000 1.139 508 Q HN 0.434 nan 8.270 nan 0.000 0.497 509 G N -0.801 107.993 108.800 -0.011 0.000 2.545 509 G HA2 -0.228 2.833 3.960 -1.498 0.000 0.195 509 G HA3 -0.228 2.833 3.960 -1.498 0.000 0.195 509 G C -0.410 174.524 174.900 0.057 0.000 1.009 509 G CA -0.357 44.742 45.100 -0.002 0.000 0.703 509 G HN 0.236 nan 8.290 nan 0.000 0.479 510 W N 3.555 124.790 121.300 -0.108 0.000 2.293 510 W HA 0.520 4.277 4.660 -1.505 0.000 0.342 510 W C 0.402 176.892 176.519 -0.048 0.000 1.274 510 W CA 0.317 57.612 57.345 -0.084 0.000 1.290 510 W CB 0.477 29.883 29.460 -0.091 0.000 1.176 510 W HN 0.080 nan 8.180 nan 0.000 0.570 511 K N 5.926 125.927 120.400 -0.665 0.000 2.357 511 K HA 0.508 3.929 4.320 -1.498 0.000 0.251 511 K C -0.048 175.890 176.600 -1.104 0.000 1.069 511 K CA -0.570 55.335 56.287 -0.637 0.000 0.994 511 K CB 0.485 32.766 32.500 -0.365 0.000 1.411 511 K HN 0.452 nan 8.250 nan 0.000 0.450 512 A N 3.700 125.897 122.820 -1.037 0.000 2.492 512 A HA 0.182 3.603 4.320 -1.498 0.000 0.254 512 A C -1.617 175.657 177.584 -0.518 0.000 1.091 512 A CA -0.999 50.441 52.037 -0.996 0.000 0.768 512 A CB 0.026 18.870 19.000 -0.260 0.000 1.028 512 A HN 0.474 nan 8.150 nan 0.000 0.498 513 P HA -0.027 nan 4.420 nan 0.000 0.242 513 P C 0.129 177.301 177.300 -0.214 0.000 1.197 513 P CA 0.009 62.999 63.100 -0.183 0.000 0.765 513 P CB 0.129 31.814 31.700 -0.026 0.000 0.936 514 R N -1.211 119.040 120.500 -0.415 0.000 3.333 514 R HA -0.132 3.309 4.340 -1.498 0.000 0.256 514 R C 0.687 176.797 176.300 -0.317 0.000 1.010 514 R CA 0.927 56.551 56.100 -0.794 0.000 0.680 514 R CB -2.514 27.438 30.300 -0.580 0.000 1.102 514 R HN 0.348 nan 8.270 nan 0.000 0.440 515 G N -0.860 107.937 108.800 -0.005 0.000 2.753 515 G HA2 0.439 3.499 3.960 -1.498 0.000 0.285 515 G HA3 0.439 3.499 3.960 -1.498 0.000 0.285 515 G C 0.608 175.616 174.900 0.180 0.000 1.344 515 G CA -0.358 44.802 45.100 0.100 0.000 1.050 515 G HN 0.208 nan 8.290 nan 0.000 0.532 516 R N -1.615 118.952 120.500 0.112 0.000 2.140 516 R HA 0.191 3.632 4.340 -1.498 0.000 0.213 516 R C -0.100 175.995 176.300 -0.342 0.000 1.059 516 R CA 0.572 56.634 56.100 -0.063 0.000 1.000 516 R CB -0.005 30.259 30.300 -0.061 0.000 0.910 516 R HN 0.349 nan 8.270 nan 0.000 0.455 517 F N 1.405 121.380 119.950 0.042 0.000 2.584 517 F HA 0.284 3.911 4.527 -1.500 0.000 0.328 517 F C -1.181 174.685 175.800 0.109 0.000 1.407 517 F CA -1.108 56.723 58.000 -0.282 0.000 1.145 517 F CB 1.030 39.650 39.000 -0.633 0.000 1.440 517 F HN -0.223 nan 8.300 nan 0.000 0.580 518 D N 1.652 122.326 120.400 0.456 0.000 2.313 518 D HA 0.204 3.945 4.640 -1.498 0.000 0.239 518 D C 0.149 176.775 176.300 0.543 0.000 1.142 518 D CA -0.078 54.228 54.000 0.510 0.000 0.847 518 D CB 2.201 43.339 40.800 0.562 0.000 1.082 518 D HN -0.025 nan 8.370 nan 0.000 0.480 519 V N 3.775 123.946 119.914 0.428 0.000 2.493 519 V HA -0.051 3.170 4.120 -1.498 0.000 0.292 519 V C 1.104 177.249 176.094 0.086 0.000 1.016 519 V CA -0.087 62.315 62.300 0.169 0.000 1.097 519 V CB -0.077 31.795 31.823 0.082 0.000 0.947 519 V HN 0.368 nan 8.190 nan 0.000 0.479 520 L N 8.422 129.591 121.223 -0.089 0.000 2.473 520 L HA 0.300 3.741 4.340 -1.498 0.000 0.268 520 L C -1.659 174.998 176.870 -0.354 0.000 1.215 520 L CA -1.181 53.450 54.840 -0.348 0.000 0.823 520 L CB 0.686 42.645 42.059 -0.167 0.000 1.099 520 L HN 0.490 nan 8.230 nan 0.000 0.483 521 P HA 0.260 nan 4.420 nan 0.000 0.282 521 P C -1.100 176.121 177.300 -0.132 0.000 1.259 521 P CA -0.616 62.257 63.100 -0.379 0.000 0.826 521 P CB 1.187 32.482 31.700 -0.674 0.000 1.064 522 L N 1.575 122.810 121.223 0.021 0.000 2.371 522 L HA 0.345 3.786 4.340 -1.498 0.000 0.272 522 L C 0.681 177.630 176.870 0.132 0.000 1.124 522 L CA -0.485 54.431 54.840 0.128 0.000 0.816 522 L CB 0.330 42.509 42.059 0.199 0.000 1.129 522 L HN 0.260 nan 8.230 nan 0.000 0.448 523 L N 5.093 126.418 121.223 0.170 0.000 2.401 523 L HA 0.466 3.907 4.340 -1.498 0.000 0.263 523 L C -0.912 175.941 176.870 -0.029 0.000 1.004 523 L CA -0.360 54.495 54.840 0.023 0.000 0.881 523 L CB 0.995 43.103 42.059 0.082 0.000 1.219 523 L HN 0.520 nan 8.230 nan 0.000 0.441 524 L N 3.768 124.977 121.223 -0.023 0.000 2.309 524 L HA 0.509 3.950 4.340 -1.498 0.000 0.282 524 L C -0.226 176.535 176.870 -0.181 0.000 1.036 524 L CA -0.371 54.438 54.840 -0.051 0.000 0.806 524 L CB 1.808 43.873 42.059 0.010 0.000 1.220 524 L HN 0.533 nan 8.230 nan 0.000 0.429 525 Q N 2.605 122.301 119.800 -0.173 0.000 2.325 525 Q HA 0.736 4.177 4.340 -1.498 0.000 0.270 525 Q C -1.545 174.296 176.000 -0.265 0.000 1.020 525 Q CA -0.621 55.048 55.803 -0.223 0.000 0.785 525 Q CB 2.190 30.862 28.738 -0.109 0.000 1.259 525 Q HN 0.785 nan 8.270 nan 0.000 0.452 526 A N 4.015 126.604 122.820 -0.385 0.000 2.355 526 A HA 0.481 3.902 4.320 -1.498 0.000 0.317 526 A C -0.066 177.041 177.584 -0.795 0.000 1.094 526 A CA -0.516 51.020 52.037 -0.834 0.000 0.764 526 A CB 0.952 19.702 19.000 -0.417 0.000 1.230 526 A HN 0.996 nan 8.150 nan 0.000 0.448 527 N N 0.479 118.434 118.700 -1.242 0.000 2.708 527 N HA -0.242 3.599 4.740 -1.498 0.000 0.249 527 N C 1.111 176.499 175.510 -0.204 0.000 1.097 527 N CA 2.500 55.295 53.050 -0.426 0.000 0.710 527 N CB -0.922 37.483 38.487 -0.137 0.000 1.032 527 N HN 2.131 nan 8.380 nan 0.000 0.551 528 G N -1.595 107.061 108.800 -0.240 0.000 2.267 528 G HA2 -0.365 2.696 3.960 -1.498 0.000 0.257 528 G HA3 -0.365 2.696 3.960 -1.498 0.000 0.257 528 G C 0.391 175.236 174.900 -0.092 0.000 0.998 528 G CA 0.472 45.481 45.100 -0.151 0.000 0.620 528 G HN 0.531 nan 8.290 nan 0.000 0.529 529 N N 1.655 120.276 118.700 -0.132 0.000 2.260 529 N HA 0.234 4.075 4.740 -1.498 0.000 0.230 529 N C 0.030 175.465 175.510 -0.125 0.000 1.323 529 N CA 0.274 53.278 53.050 -0.077 0.000 0.897 529 N CB 0.161 38.599 38.487 -0.082 0.000 1.146 529 N HN 0.290 nan 8.380 nan 0.000 0.460 530 D N 0.726 121.079 120.400 -0.080 0.000 2.382 530 D HA 0.174 3.915 4.640 -1.498 0.000 0.240 530 D C -1.817 174.257 176.300 -0.375 0.000 1.146 530 D CA -0.566 53.293 54.000 -0.235 0.000 0.897 530 D CB 0.049 40.882 40.800 0.055 0.000 1.197 530 D HN 0.303 nan 8.370 nan 0.000 0.432 531 P HA 0.221 nan 4.420 nan 0.000 0.276 531 P C -0.893 176.184 177.300 -0.371 0.000 1.244 531 P CA -0.403 62.318 63.100 -0.633 0.000 0.801 531 P CB 1.199 32.114 31.700 -1.308 0.000 1.006 532 E N 0.551 120.585 120.200 -0.276 0.000 2.317 532 E HA 0.459 3.910 4.350 -1.498 0.000 0.270 532 E C -0.564 175.790 176.600 -0.410 0.000 0.885 532 E CA -0.928 55.282 56.400 -0.317 0.000 0.760 532 E CB 1.816 31.334 29.700 -0.304 0.000 1.227 532 E HN 0.339 nan 8.360 nan 0.000 0.434 533 L N 2.134 123.025 121.223 -0.553 0.000 2.399 533 L HA 0.531 3.972 4.340 -1.498 0.000 0.266 533 L C -0.790 175.527 176.870 -0.922 0.000 1.114 533 L CA -0.255 54.295 54.840 -0.484 0.000 0.804 533 L CB 0.318 42.195 42.059 -0.303 0.000 1.146 533 L HN 0.483 nan 8.230 nan 0.000 0.451 534 F N -0.109 119.670 119.950 -0.284 0.000 2.650 534 F HA 0.265 3.188 4.527 -2.672 0.000 0.310 534 F C -0.304 175.349 175.800 -0.245 0.000 1.112 534 F CA -0.652 57.077 58.000 -0.451 0.000 0.986 534 F CB 1.714 40.196 39.000 -0.863 0.000 1.285 534 F HN 0.331 nan 8.300 nan 0.000 0.440 535 Q N 3.858 123.651 119.800 -0.010 0.000 2.331 535 Q HA 0.524 3.965 4.340 -1.498 0.000 0.257 535 Q C -0.704 175.432 176.000 0.226 0.000 0.957 535 Q CA -0.505 55.359 55.803 0.102 0.000 0.923 535 Q CB 0.987 29.796 28.738 0.119 0.000 1.212 535 Q HN 0.711 nan 8.270 nan 0.000 0.443 536 I N 6.807 127.524 120.570 0.246 0.000 2.668 536 I HA 0.034 3.304 4.170 -1.498 0.000 0.285 536 I C -1.918 174.317 176.117 0.196 0.000 1.168 536 I CA -1.703 59.758 61.300 0.270 0.000 1.424 536 I CB 0.420 38.494 38.000 0.123 0.000 1.377 536 I HN 0.487 nan 8.210 nan 0.000 0.560 537 P HA -0.009 nan 4.420 nan 0.000 0.260 537 P C -1.991 175.367 177.300 0.097 0.000 1.185 537 P CA -0.671 62.514 63.100 0.141 0.000 0.763 537 P CB 0.110 31.880 31.700 0.117 0.000 0.776 538 P HA -0.234 nan 4.420 nan 0.000 0.217 538 P C 1.352 178.689 177.300 0.062 0.000 1.148 538 P CA 1.372 64.521 63.100 0.081 0.000 0.834 538 P CB -0.200 31.551 31.700 0.085 0.000 0.783 539 E N -0.174 120.059 120.200 0.056 0.000 2.409 539 E HA -0.118 3.333 4.350 -1.498 0.000 0.198 539 E C 1.552 178.173 176.600 0.034 0.000 1.024 539 E CA 0.960 57.385 56.400 0.041 0.000 0.861 539 E CB -0.964 28.759 29.700 0.037 0.000 0.788 539 E HN 0.338 nan 8.360 nan 0.000 0.521 540 L N 0.838 122.083 121.223 0.037 0.000 2.554 540 L HA 0.154 3.595 4.340 -1.498 0.000 0.225 540 L C 0.530 177.418 176.870 0.030 0.000 1.104 540 L CA -0.081 54.776 54.840 0.027 0.000 0.866 540 L CB 0.685 42.755 42.059 0.017 0.000 1.047 540 L HN -0.124 nan 8.230 nan 0.000 0.468 541 V N 2.329 122.264 119.914 0.034 0.000 2.320 541 V HA 0.138 3.359 4.120 -1.498 0.000 0.265 541 V C 0.002 176.124 176.094 0.046 0.000 1.048 541 V CA -0.479 61.840 62.300 0.032 0.000 0.865 541 V CB 1.282 33.117 31.823 0.020 0.000 1.043 541 V HN 0.054 nan 8.190 nan 0.000 0.474 542 L N 6.024 127.278 121.223 0.052 0.000 2.361 542 L HA 0.422 3.863 4.340 -1.498 0.000 0.278 542 L C 0.183 177.085 176.870 0.053 0.000 1.113 542 L CA 0.746 55.608 54.840 0.037 0.000 0.849 542 L CB 0.286 42.360 42.059 0.025 0.000 1.155 542 L HN 0.642 nan 8.230 nan 0.000 0.452 543 E N 3.388 123.605 120.200 0.027 0.000 2.244 543 E HA 0.591 4.042 4.350 -1.498 0.000 0.266 543 E C -1.391 175.171 176.600 -0.063 0.000 0.914 543 E CA -0.997 55.427 56.400 0.039 0.000 0.794 543 E CB 2.525 32.283 29.700 0.097 0.000 1.210 543 E HN 0.376 nan 8.360 nan 0.000 0.414 544 V N 3.722 123.579 119.914 -0.096 0.000 2.407 544 V HA 0.311 3.532 4.120 -1.498 0.000 0.291 544 V C -2.273 173.800 176.094 -0.036 0.000 1.018 544 V CA -1.875 60.318 62.300 -0.178 0.000 0.842 544 V CB 1.530 33.031 31.823 -0.537 0.000 0.996 544 V HN 0.559 nan 8.190 nan 0.000 0.426 545 P HA 0.278 nan 4.420 nan 0.000 0.276 545 P C -0.897 176.443 177.300 0.068 0.000 1.230 545 P CA -0.179 62.920 63.100 -0.002 0.000 0.776 545 P CB 1.200 32.896 31.700 -0.006 0.000 0.888 546 I N 4.837 125.480 120.570 0.121 0.000 2.315 546 I HA 0.313 3.584 4.170 -1.498 0.000 0.291 546 I C 1.141 177.466 176.117 0.346 0.000 1.006 546 I CA -0.358 61.095 61.300 0.255 0.000 1.265 546 I CB 0.462 38.685 38.000 0.373 0.000 1.387 546 I HN 0.438 nan 8.210 nan 0.000 0.475 547 R N 5.262 125.961 120.500 0.332 0.000 2.837 547 R HA 0.512 3.953 4.340 -1.498 0.000 0.271 547 R C -1.054 175.335 176.300 0.148 0.000 0.993 547 R CA -0.697 55.617 56.100 0.357 0.000 0.931 547 R CB 1.993 32.438 30.300 0.241 0.000 1.206 547 R HN 0.535 nan 8.270 nan 0.000 0.474 548 H N 2.138 121.089 119.070 -0.198 0.000 2.479 548 H HA 0.330 3.986 4.556 -1.498 0.000 0.335 548 H C -1.771 173.192 175.328 -0.608 0.000 1.142 548 H CA -2.088 53.593 56.048 -0.613 0.000 1.234 548 H CB 2.329 31.509 29.762 -0.972 0.000 1.503 548 H HN 0.375 nan 8.280 nan 0.000 0.510 549 P HA 0.102 nan 4.420 nan 0.000 0.256 549 P C 0.009 177.095 177.300 -0.356 0.000 1.335 549 P CA 0.591 63.099 63.100 -0.987 0.000 0.808 549 P CB 0.469 31.337 31.700 -1.387 0.000 1.305 550 K N -1.785 118.574 120.400 -0.069 0.000 2.648 550 K HA 0.192 3.613 4.320 -1.498 0.000 0.194 550 K C 0.214 176.891 176.600 0.129 0.000 1.721 550 K CA -0.017 56.254 56.287 -0.027 0.000 1.183 550 K CB 0.497 32.950 32.500 -0.077 0.000 1.618 550 K HN 0.041 nan 8.250 nan 0.000 0.595 551 F N 2.637 122.387 119.950 -0.333 0.000 2.334 551 F HA 0.146 3.774 4.527 -1.499 0.000 0.365 551 F C 0.392 175.890 175.800 -0.504 0.000 1.124 551 F CA -0.849 56.798 58.000 -0.589 0.000 1.166 551 F CB 0.984 39.270 39.000 -1.190 0.000 1.355 551 F HN -0.058 nan 8.300 nan 0.000 0.532 552 D N 2.663 123.045 120.400 -0.030 0.000 2.263 552 D HA -0.174 3.567 4.640 -1.498 0.000 0.208 552 D C 1.980 178.316 176.300 0.060 0.000 0.971 552 D CA 1.099 55.118 54.000 0.033 0.000 0.867 552 D CB 0.009 40.866 40.800 0.096 0.000 0.929 552 D HN 0.651 nan 8.370 nan 0.000 0.492 553 W N -0.364 121.038 121.300 0.171 0.000 2.678 553 W HA 0.021 3.782 4.660 -1.499 0.000 0.256 553 W C 1.324 177.936 176.519 0.155 0.000 1.280 553 W CA -0.371 57.044 57.345 0.117 0.000 1.345 553 W CB -1.185 28.305 29.460 0.051 0.000 1.118 553 W HN -0.123 nan 8.180 nan 0.000 0.629 554 F N 3.896 123.482 119.950 -0.606 0.000 2.087 554 F HA -0.307 3.321 4.527 -1.499 0.000 0.299 554 F C 2.702 178.476 175.800 -0.044 0.000 1.100 554 F CA 3.414 61.141 58.000 -0.455 0.000 1.226 554 F CB -0.369 38.351 39.000 -0.468 0.000 0.983 554 F HN -0.088 nan 8.300 nan 0.000 0.479 555 K N -0.611 119.843 120.400 0.091 0.000 2.160 555 K HA -0.208 3.213 4.320 -1.498 0.000 0.206 555 K C 1.357 177.973 176.600 0.027 0.000 1.047 555 K CA 1.922 58.249 56.287 0.068 0.000 0.930 555 K CB -0.695 31.861 32.500 0.093 0.000 0.720 555 K HN 0.228 nan 8.250 nan 0.000 0.450 556 D N 1.225 121.667 120.400 0.070 0.000 2.350 556 D HA -0.050 3.691 4.640 -1.498 0.000 0.216 556 D C 1.823 178.148 176.300 0.042 0.000 0.968 556 D CA 0.654 54.700 54.000 0.078 0.000 0.894 556 D CB 0.005 40.885 40.800 0.134 0.000 0.909 556 D HN 0.291 nan 8.370 nan 0.000 0.520 557 L N 0.039 121.245 121.223 -0.029 0.000 2.201 557 L HA -0.025 3.416 4.340 -1.498 0.000 0.212 557 L C 1.600 178.447 176.870 -0.039 0.000 1.105 557 L CA 0.835 55.626 54.840 -0.082 0.000 0.775 557 L CB -0.445 41.419 42.059 -0.325 0.000 0.913 557 L HN 0.117 nan 8.230 nan 0.000 0.440 558 G N 0.589 109.365 108.800 -0.040 0.000 2.198 558 G HA2 -0.264 2.797 3.960 -1.498 0.000 0.257 558 G HA3 -0.264 2.797 3.960 -1.498 0.000 0.257 558 G C 0.019 174.896 174.900 -0.037 0.000 1.042 558 G CA -0.122 44.980 45.100 0.003 0.000 0.791 558 G HN 0.223 nan 8.290 nan 0.000 0.502 559 L N -0.401 120.736 121.223 -0.145 0.000 2.357 559 L HA 0.796 4.237 4.340 -1.498 0.000 0.273 559 L C 0.636 177.313 176.870 -0.321 0.000 1.080 559 L CA -0.621 54.048 54.840 -0.284 0.000 0.803 559 L CB 1.595 43.469 42.059 -0.310 0.000 1.174 559 L HN 0.470 nan 8.230 nan 0.000 0.443 560 K N 1.123 121.174 120.400 -0.582 0.000 2.579 560 K HA 0.491 3.912 4.320 -1.498 0.000 0.284 560 K C -2.011 174.618 176.600 0.048 0.000 0.990 560 K CA -1.037 55.106 56.287 -0.240 0.000 0.880 560 K CB 2.375 34.674 32.500 -0.335 0.000 1.488 560 K HN 0.572 nan 8.250 nan 0.000 0.425 561 W N 2.071 123.415 121.300 0.073 0.000 3.062 561 W HA 0.396 4.160 4.660 -1.493 0.000 0.336 561 W C -1.305 175.346 176.519 0.221 0.000 1.224 561 W CA -0.871 56.587 57.345 0.188 0.000 1.159 561 W CB 1.855 31.284 29.460 -0.051 0.000 1.454 561 W HN 0.701 nan 8.180 nan 0.000 0.569 562 Y N 0.076 120.299 120.300 -0.129 0.000 2.320 562 Y HA 0.569 4.224 4.550 -1.492 0.000 0.324 562 Y C 0.986 177.113 175.900 0.378 0.000 1.190 562 Y CA -0.284 57.824 58.100 0.014 0.000 1.215 562 Y CB 0.491 38.812 38.460 -0.231 0.000 1.221 562 Y HN 0.450 nan 8.280 nan 0.000 0.486 563 G N 1.813 110.850 108.800 0.395 0.000 2.572 563 G HA2 -0.015 3.046 3.960 -1.498 0.000 0.216 563 G HA3 -0.015 3.046 3.960 -1.498 0.000 0.216 563 G C -0.261 174.961 174.900 0.538 0.000 1.133 563 G CA 0.033 45.431 45.100 0.497 0.000 0.791 563 G HN 0.539 nan 8.290 nan 0.000 0.538 564 L N 2.540 124.038 121.223 0.458 0.000 2.277 564 L HA 0.467 3.908 4.340 -1.498 0.000 0.284 564 L C -2.293 174.729 176.870 0.254 0.000 1.028 564 L CA -2.561 52.459 54.840 0.300 0.000 0.835 564 L CB 1.684 43.857 42.059 0.191 0.000 1.215 564 L HN -0.176 nan 8.230 nan 0.000 0.425 565 P HA 0.357 nan 4.420 nan 0.000 0.293 565 P C -1.346 175.872 177.300 -0.138 0.000 1.313 565 P CA -0.401 62.549 63.100 -0.250 0.000 0.787 565 P CB 1.581 32.677 31.700 -1.006 0.000 0.910 566 A N 4.210 126.955 122.820 -0.126 0.000 3.007 566 A HA 0.327 3.748 4.320 -1.498 0.000 0.314 566 A C -0.245 177.107 177.584 -0.386 0.000 1.153 566 A CA -0.580 51.315 52.037 -0.238 0.000 0.780 566 A CB 0.357 19.243 19.000 -0.190 0.000 1.258 566 A HN 0.279 nan 8.150 nan 0.000 0.460 567 V N 2.398 121.948 119.914 -0.608 0.000 2.539 567 V HA 0.041 3.262 4.120 -1.498 0.000 0.300 567 V C 1.369 177.041 176.094 -0.705 0.000 1.019 567 V CA 1.707 63.584 62.300 -0.705 0.000 1.160 567 V CB 0.625 31.796 31.823 -1.085 0.000 0.901 567 V HN 1.057 nan 8.190 nan 0.000 0.481 568 S N 1.760 117.227 115.700 -0.388 0.000 2.666 568 S HA 0.066 3.637 4.470 -1.498 0.000 0.239 568 S C 0.835 175.353 174.600 -0.136 0.000 1.031 568 S CA 0.004 58.051 58.200 -0.254 0.000 1.015 568 S CB -0.007 63.085 63.200 -0.181 0.000 0.981 568 S HN 0.844 nan 8.310 nan 0.000 0.547 569 N N 1.037 119.655 118.700 -0.135 0.000 2.234 569 N HA 0.305 4.146 4.740 -1.498 0.000 0.227 569 N C -0.030 175.478 175.510 -0.003 0.000 1.151 569 N CA -0.326 52.684 53.050 -0.066 0.000 0.865 569 N CB -0.230 38.197 38.487 -0.101 0.000 1.066 569 N HN 0.355 nan 8.380 nan 0.000 0.515 570 M N 0.385 120.001 119.600 0.027 0.000 2.267 570 M HA 0.348 3.929 4.480 -1.498 0.000 0.303 570 M C -0.411 176.003 176.300 0.190 0.000 1.164 570 M CA -0.786 54.597 55.300 0.139 0.000 1.060 570 M CB 1.650 34.368 32.600 0.196 0.000 1.455 570 M HN 0.050 nan 8.290 nan 0.000 0.483 571 L N 2.201 123.549 121.223 0.207 0.000 2.325 571 L HA 0.502 3.943 4.340 -1.498 0.000 0.281 571 L C -1.487 175.501 176.870 0.198 0.000 1.004 571 L CA -0.938 54.011 54.840 0.181 0.000 0.823 571 L CB 1.337 43.454 42.059 0.096 0.000 1.236 571 L HN 0.534 nan 8.230 nan 0.000 0.415 572 L N 5.001 126.345 121.223 0.202 0.000 2.264 572 L HA 0.445 3.886 4.340 -1.498 0.000 0.289 572 L C -0.460 176.452 176.870 0.068 0.000 1.044 572 L CA 0.338 55.199 54.840 0.034 0.000 0.807 572 L CB 1.268 43.340 42.059 0.020 0.000 1.192 572 L HN 0.698 nan 8.230 nan 0.000 0.425 573 E N 5.760 125.918 120.200 -0.070 0.000 2.145 573 E HA 0.539 3.990 4.350 -1.498 0.000 0.270 573 E C -1.451 175.070 176.600 -0.133 0.000 0.906 573 E CA -0.484 55.881 56.400 -0.059 0.000 0.761 573 E CB 1.047 30.703 29.700 -0.074 0.000 1.116 573 E HN 0.695 nan 8.360 nan 0.000 0.408 574 I N 2.913 123.405 120.570 -0.130 0.000 2.533 574 I HA 0.313 3.583 4.170 -1.498 0.000 0.290 574 I C 0.790 176.661 176.117 -0.409 0.000 1.056 574 I CA -0.869 60.198 61.300 -0.388 0.000 1.057 574 I CB 2.123 39.868 38.000 -0.425 0.000 1.240 574 I HN 0.856 nan 8.210 nan 0.000 0.423 575 G N 4.089 112.570 108.800 -0.531 0.000 2.449 575 G HA2 -0.139 2.922 3.960 -1.498 0.000 0.304 575 G HA3 -0.139 2.922 3.960 -1.498 0.000 0.304 575 G C 1.080 176.032 174.900 0.086 0.000 0.962 575 G CA 1.052 46.119 45.100 -0.056 0.000 0.943 575 G HN 1.585 nan 8.290 nan 0.000 0.514 576 G N -1.931 106.864 108.800 -0.008 0.000 2.267 576 G HA2 -0.279 2.782 3.960 -1.498 0.000 0.257 576 G HA3 -0.279 2.782 3.960 -1.498 0.000 0.257 576 G C 0.579 175.438 174.900 -0.069 0.000 0.998 576 G CA 0.515 45.618 45.100 0.006 0.000 0.620 576 G HN 1.261 nan 8.290 nan 0.000 0.529 577 L N 1.009 122.136 121.223 -0.160 0.000 2.397 577 L HA 0.485 3.926 4.340 -1.498 0.000 0.271 577 L C 0.375 177.012 176.870 -0.389 0.000 1.148 577 L CA -0.190 54.436 54.840 -0.358 0.000 0.825 577 L CB 0.806 42.537 42.059 -0.547 0.000 1.117 577 L HN 0.204 nan 8.230 nan 0.000 0.456 578 E N 3.089 123.004 120.200 -0.474 0.000 2.129 578 E HA 0.335 3.786 4.350 -1.498 0.000 0.268 578 E C -1.419 174.912 176.600 -0.448 0.000 0.900 578 E CA -0.349 55.860 56.400 -0.319 0.000 0.755 578 E CB 1.356 30.959 29.700 -0.161 0.000 1.117 578 E HN 0.289 nan 8.360 nan 0.000 0.410 579 F N 1.950 121.875 119.950 -0.042 0.000 2.293 579 F HA 0.090 3.716 4.527 -1.501 0.000 0.370 579 F C 1.531 177.363 175.800 0.053 0.000 1.090 579 F CA -0.507 57.489 58.000 -0.007 0.000 1.133 579 F CB 1.084 40.059 39.000 -0.041 0.000 1.360 579 F HN 0.412 nan 8.300 nan 0.000 0.489 580 S N 1.200 117.010 115.700 0.183 0.000 2.481 580 S HA 0.188 3.759 4.470 -1.498 0.000 0.231 580 S C 0.819 175.542 174.600 0.205 0.000 0.996 580 S CA 0.324 58.621 58.200 0.162 0.000 0.942 580 S CB 0.037 63.309 63.200 0.120 0.000 0.768 580 S HN 0.485 nan 8.310 nan 0.000 0.520 581 A N 0.910 123.903 122.820 0.288 0.000 2.410 581 A HA 0.593 4.014 4.320 -1.498 0.000 0.289 581 A C -0.134 177.672 177.584 0.370 0.000 1.200 581 A CA -0.629 51.611 52.037 0.339 0.000 0.751 581 A CB 0.337 19.585 19.000 0.413 0.000 1.161 581 A HN 0.999 nan 8.150 nan 0.000 0.459 582 C N 0.891 120.348 119.300 0.261 0.000 3.235 582 C HA 0.475 4.036 4.460 -1.498 0.000 0.198 582 C C -2.713 172.368 174.990 0.153 0.000 1.527 582 C CA -1.780 57.355 59.018 0.194 0.000 1.167 582 C CB -0.289 27.605 27.740 0.257 0.000 1.938 582 C HN 0.574 nan 8.230 nan 0.000 0.593 583 P HA 0.286 nan 4.420 nan 0.000 0.265 583 P C -0.561 176.731 177.300 -0.014 0.000 1.193 583 P CA 1.019 64.047 63.100 -0.120 0.000 0.765 583 P CB 0.493 32.096 31.700 -0.161 0.000 0.823 584 F N -0.228 119.650 119.950 -0.120 0.000 2.620 584 F HA 0.816 4.446 4.527 -1.496 0.000 0.320 584 F C -0.701 175.021 175.800 -0.129 0.000 1.069 584 F CA -1.334 56.614 58.000 -0.087 0.000 0.953 584 F CB 1.488 40.310 39.000 -0.297 0.000 1.322 584 F HN 0.447 nan 8.300 nan 0.000 0.479 585 S N -0.382 115.470 115.700 0.253 0.000 2.547 585 S HA 0.874 4.445 4.470 -1.498 0.000 0.270 585 S C -0.843 173.724 174.600 -0.054 0.000 1.150 585 S CA -0.160 58.099 58.200 0.098 0.000 0.850 585 S CB 1.343 64.658 63.200 0.192 0.000 1.118 585 S HN 1.570 nan 8.310 nan 0.000 0.461 586 G N 0.153 108.862 108.800 -0.152 0.000 3.190 586 G HA2 0.754 3.815 3.960 -1.498 0.000 0.191 586 G HA3 0.754 3.815 3.960 -1.498 0.000 0.191 586 G C -1.347 173.538 174.900 -0.024 0.000 1.523 586 G CA -0.095 44.816 45.100 -0.314 0.000 0.842 586 G HN 1.312 nan 8.290 nan 0.000 0.782 587 W N -1.665 119.631 121.300 -0.007 0.000 3.074 587 W HA 0.769 4.529 4.660 -1.500 0.000 0.332 587 W C -1.637 174.875 176.519 -0.011 0.000 1.253 587 W CA -2.203 55.153 57.345 0.017 0.000 1.180 587 W CB 0.320 29.837 29.460 0.094 0.000 1.445 587 W HN 0.439 nan 8.180 nan 0.000 0.573 588 Y N 2.450 122.947 120.300 0.329 0.000 2.326 588 Y HA 0.316 3.967 4.550 -1.499 0.000 0.333 588 Y C 0.920 176.884 175.900 0.106 0.000 1.240 588 Y CA -0.591 57.578 58.100 0.116 0.000 1.365 588 Y CB 1.207 39.635 38.460 -0.054 0.000 1.289 588 Y HN 0.407 nan 8.280 nan 0.000 0.548 589 M N 2.155 121.905 119.600 0.250 0.000 2.238 589 M HA 0.326 3.907 4.480 -1.498 0.000 0.350 589 M C 1.116 177.405 176.300 -0.018 0.000 1.138 589 M CA -0.041 55.330 55.300 0.118 0.000 1.040 589 M CB 1.302 33.950 32.600 0.080 0.000 1.639 589 M HN 0.890 nan 8.290 nan 0.000 0.451 590 G N 1.432 110.181 108.800 -0.085 0.000 2.574 590 G HA2 -0.324 2.737 3.960 -1.498 0.000 0.220 590 G HA3 -0.324 2.737 3.960 -1.498 0.000 0.220 590 G C 1.170 175.915 174.900 -0.259 0.000 1.173 590 G CA 1.866 46.839 45.100 -0.212 0.000 0.772 590 G HN 0.892 nan 8.290 nan 0.000 0.585 591 T N -0.741 113.703 114.554 -0.183 0.000 2.849 591 T HA -0.099 3.352 4.350 -1.498 0.000 0.270 591 T C 1.935 176.465 174.700 -0.284 0.000 1.066 591 T CA 1.762 63.713 62.100 -0.248 0.000 1.130 591 T CB -0.364 68.334 68.868 -0.283 0.000 0.864 591 T HN 0.551 nan 8.240 nan 0.000 0.481 592 E N 0.824 120.870 120.200 -0.257 0.000 2.085 592 E HA -0.078 3.373 4.350 -1.498 0.000 0.194 592 E C 2.087 178.380 176.600 -0.511 0.000 0.994 592 E CA 1.552 57.798 56.400 -0.257 0.000 0.801 592 E CB -0.304 29.375 29.700 -0.035 0.000 0.743 592 E HN 0.622 nan 8.360 nan 0.000 0.453 593 I N -0.035 120.067 120.570 -0.780 0.000 2.364 593 I HA -0.048 3.223 4.170 -1.498 0.000 0.241 593 I C 2.595 178.118 176.117 -0.990 0.000 1.082 593 I CA 0.892 61.451 61.300 -1.235 0.000 1.401 593 I CB -0.518 36.600 38.000 -1.470 0.000 1.126 593 I HN 0.099 nan 8.210 nan 0.000 0.429 594 G N 0.499 108.937 108.800 -0.603 0.000 2.422 594 G HA2 -0.116 2.945 3.960 -1.498 0.000 0.218 594 G HA3 -0.116 2.945 3.960 -1.498 0.000 0.218 594 G C 1.601 176.434 174.900 -0.111 0.000 1.140 594 G CA 0.866 45.831 45.100 -0.225 0.000 0.775 594 G HN 0.214 nan 8.290 nan 0.000 0.545 595 V N 0.183 119.977 119.914 -0.200 0.000 2.403 595 V HA 0.065 3.286 4.120 -1.498 0.000 0.239 595 V C 2.798 178.814 176.094 -0.129 0.000 1.041 595 V CA 0.997 63.211 62.300 -0.143 0.000 1.051 595 V CB -0.213 31.496 31.823 -0.190 0.000 0.704 595 V HN 0.131 nan 8.190 nan 0.000 0.472 596 R N 0.507 120.892 120.500 -0.192 0.000 2.057 596 R HA -0.011 3.430 4.340 -1.498 0.000 0.224 596 R C 1.938 178.160 176.300 -0.129 0.000 1.136 596 R CA 1.371 57.379 56.100 -0.154 0.000 0.968 596 R CB -1.021 29.174 30.300 -0.174 0.000 0.863 596 R HN 0.467 nan 8.270 nan 0.000 0.433 597 D N 0.171 120.394 120.400 -0.296 0.000 2.097 597 D HA -0.124 3.617 4.640 -1.498 0.000 0.197 597 D C 2.070 178.378 176.300 0.012 0.000 0.984 597 D CA 1.274 55.096 54.000 -0.296 0.000 0.826 597 D CB -0.270 39.903 40.800 -1.045 0.000 0.973 597 D HN 0.346 nan 8.370 nan 0.000 0.460 598 Y N -0.290 119.920 120.300 -0.150 0.000 2.314 598 Y HA -0.037 3.613 4.550 -1.499 0.000 0.294 598 Y C 2.364 178.311 175.900 0.079 0.000 1.119 598 Y CA 0.217 58.320 58.100 0.006 0.000 1.179 598 Y CB 0.294 38.732 38.460 -0.037 0.000 1.025 598 Y HN 0.025 nan 8.280 nan 0.000 0.541 599 C N -0.906 118.503 119.300 0.181 0.000 2.865 599 C HA 0.131 3.692 4.460 -1.498 0.000 0.280 599 C C 0.353 175.386 174.990 0.072 0.000 1.255 599 C CA -0.734 58.356 59.018 0.119 0.000 1.705 599 C CB -0.727 27.058 27.740 0.075 0.000 2.080 599 C HN 0.256 nan 8.230 nan 0.000 0.591 600 D N 1.549 121.980 120.400 0.052 0.000 2.506 600 D HA -0.042 3.699 4.640 -1.498 0.000 0.234 600 D C 0.959 177.292 176.300 0.055 0.000 1.143 600 D CA 0.586 54.604 54.000 0.031 0.000 0.871 600 D CB 0.348 41.163 40.800 0.026 0.000 1.190 600 D HN 0.241 nan 8.370 nan 0.000 0.459 601 N N 0.466 119.188 118.700 0.036 0.000 2.166 601 N HA -0.175 3.666 4.740 -1.498 0.000 0.186 601 N C 1.193 176.729 175.510 0.043 0.000 1.019 601 N CA 1.472 54.547 53.050 0.042 0.000 0.856 601 N CB 0.134 38.639 38.487 0.029 0.000 0.993 601 N HN 0.273 nan 8.380 nan 0.000 0.426 602 S N -1.144 114.579 115.700 0.038 0.000 2.631 602 S HA 0.263 3.834 4.470 -1.498 0.000 0.217 602 S C 0.917 175.544 174.600 0.044 0.000 0.958 602 S CA -0.447 57.774 58.200 0.035 0.000 0.920 602 S CB 0.205 63.423 63.200 0.031 0.000 0.776 602 S HN 0.075 nan 8.310 nan 0.000 0.517 603 R N 0.214 120.757 120.500 0.072 0.000 2.893 603 R HA 0.391 3.832 4.340 -1.498 0.000 0.159 603 R C 0.682 177.046 176.300 0.106 0.000 1.366 603 R CA -0.625 55.547 56.100 0.119 0.000 0.929 603 R CB -1.080 29.337 30.300 0.195 0.000 1.796 603 R HN 0.272 nan 8.270 nan 0.000 0.464 604 Y N 1.669 122.066 120.300 0.162 0.000 2.569 604 Y HA -0.128 3.522 4.550 -1.500 0.000 0.293 604 Y C 0.655 176.624 175.900 0.114 0.000 1.144 604 Y CA 0.897 59.091 58.100 0.158 0.000 1.321 604 Y CB -0.641 37.979 38.460 0.266 0.000 0.982 604 Y HN 0.499 nan 8.280 nan 0.000 0.558 605 N N 1.009 119.840 118.700 0.218 0.000 2.691 605 N HA -0.239 3.602 4.740 -1.498 0.000 0.277 605 N C 0.404 176.008 175.510 0.155 0.000 1.029 605 N CA 0.837 53.978 53.050 0.152 0.000 0.798 605 N CB -1.113 37.433 38.487 0.097 0.000 0.922 605 N HN 0.666 nan 8.380 nan 0.000 0.562 606 I N -2.424 118.251 120.570 0.176 0.000 3.883 606 I HA 0.097 3.368 4.170 -1.498 0.000 0.326 606 I C 1.507 177.726 176.117 0.170 0.000 1.283 606 I CA -0.389 61.000 61.300 0.148 0.000 1.161 606 I CB -0.087 37.972 38.000 0.098 0.000 1.012 606 I HN 0.195 nan 8.210 nan 0.000 0.421 607 L N 1.397 122.735 121.223 0.192 0.000 2.013 607 L HA -0.232 3.209 4.340 -1.498 0.000 0.212 607 L C 2.721 179.802 176.870 0.352 0.000 1.073 607 L CA 2.134 57.126 54.840 0.254 0.000 0.753 607 L CB -0.550 41.624 42.059 0.192 0.000 0.890 607 L HN 0.442 nan 8.230 nan 0.000 0.432 608 E N 0.097 120.482 120.200 0.308 0.000 2.051 608 E HA -0.253 3.198 4.350 -1.498 0.000 0.192 608 E C 1.995 178.643 176.600 0.079 0.000 0.991 608 E CA 1.562 58.090 56.400 0.214 0.000 0.799 608 E CB 0.095 29.884 29.700 0.148 0.000 0.748 608 E HN 0.522 nan 8.360 nan 0.000 0.449 609 E N -0.166 120.082 120.200 0.080 0.000 2.051 609 E HA -0.179 3.272 4.350 -1.498 0.000 0.192 609 E C 2.205 178.825 176.600 0.033 0.000 0.991 609 E CA 1.494 57.911 56.400 0.029 0.000 0.799 609 E CB -0.004 29.721 29.700 0.041 0.000 0.748 609 E HN 0.131 nan 8.360 nan 0.000 0.449 610 V N 1.519 121.515 119.914 0.138 0.000 2.343 610 V HA -0.275 2.946 4.120 -1.498 0.000 0.247 610 V C 2.345 178.546 176.094 0.179 0.000 1.051 610 V CA 1.798 64.250 62.300 0.253 0.000 1.036 610 V CB -0.831 31.224 31.823 0.386 0.000 0.654 610 V HN 0.340 nan 8.190 nan 0.000 0.451 611 A N -0.142 122.784 122.820 0.177 0.000 1.902 611 A HA -0.244 3.177 4.320 -1.498 0.000 0.217 611 A C 2.314 179.836 177.584 -0.104 0.000 1.181 611 A CA 2.033 54.141 52.037 0.118 0.000 0.623 611 A CB -0.453 18.628 19.000 0.137 0.000 0.818 611 A HN 0.537 nan 8.150 nan 0.000 0.443 612 K N -0.111 120.192 120.400 -0.162 0.000 2.032 612 K HA -0.146 3.275 4.320 -1.498 0.000 0.209 612 K C 1.871 178.270 176.600 -0.336 0.000 1.048 612 K CA 1.735 57.882 56.287 -0.234 0.000 0.927 612 K CB -0.192 32.191 32.500 -0.195 0.000 0.712 612 K HN 0.408 nan 8.250 nan 0.000 0.441 613 K N 0.122 120.243 120.400 -0.466 0.000 2.442 613 K HA -0.020 3.401 4.320 -1.498 0.000 0.198 613 K C 1.698 177.659 176.600 -1.066 0.000 1.042 613 K CA 0.818 56.535 56.287 -0.949 0.000 0.958 613 K CB 0.064 31.666 32.500 -1.497 0.000 0.766 613 K HN 0.204 nan 8.250 nan 0.000 0.474 614 M N 0.045 119.332 119.600 -0.522 0.000 2.465 614 M HA -0.011 3.570 4.480 -1.498 0.000 0.249 614 M C -0.318 175.836 176.300 -0.243 0.000 1.130 614 M CA 0.209 55.329 55.300 -0.300 0.000 1.067 614 M CB 0.032 32.639 32.600 0.012 0.000 1.394 614 M HN 0.036 nan 8.290 nan 0.000 0.483 615 D N 2.114 122.360 120.400 -0.256 0.000 2.828 615 D HA -0.131 3.610 4.640 -1.498 0.000 0.241 615 D C -1.535 174.685 176.300 -0.133 0.000 1.142 615 D CA 0.389 54.270 54.000 -0.199 0.000 0.755 615 D CB -0.670 40.012 40.800 -0.196 0.000 1.014 615 D HN 0.210 nan 8.370 nan 0.000 0.420 616 L N -0.835 120.315 121.223 -0.122 0.000 2.323 616 L HA 0.673 4.114 4.340 -1.498 0.000 0.265 616 L C 0.280 177.068 176.870 -0.137 0.000 1.012 616 L CA -1.278 53.521 54.840 -0.068 0.000 0.820 616 L CB 0.744 42.825 42.059 0.036 0.000 1.334 616 L HN -0.098 nan 8.230 nan 0.000 0.427 617 D N 1.178 121.529 120.400 -0.083 0.000 2.356 617 D HA 0.140 3.881 4.640 -1.498 0.000 0.272 617 D C 0.367 176.525 176.300 -0.237 0.000 1.337 617 D CA 0.612 54.541 54.000 -0.118 0.000 0.970 617 D CB 0.458 41.240 40.800 -0.031 0.000 1.092 617 D HN 0.605 nan 8.370 nan 0.000 0.516 618 M N 2.770 122.071 119.600 -0.497 0.000 2.505 618 M HA 0.151 3.732 4.480 -1.498 0.000 0.230 618 M C 1.675 177.749 176.300 -0.378 0.000 1.153 618 M CA -0.102 54.591 55.300 -1.013 0.000 0.997 618 M CB 0.401 32.228 32.600 -1.288 0.000 1.606 618 M HN 0.246 nan 8.290 nan 0.000 0.481 619 R N 1.615 122.020 120.500 -0.159 0.000 2.073 619 R HA -0.021 3.420 4.340 -1.498 0.000 0.229 619 R C 0.157 176.494 176.300 0.062 0.000 1.120 619 R CA 0.938 57.013 56.100 -0.041 0.000 0.967 619 R CB -0.029 30.249 30.300 -0.037 0.000 0.862 619 R HN 0.350 nan 8.270 nan 0.000 0.436 620 K N 0.316 120.787 120.400 0.118 0.000 2.323 620 K HA 0.238 3.659 4.320 -1.498 0.000 0.259 620 K C 0.573 177.323 176.600 0.251 0.000 0.947 620 K CA -0.339 56.040 56.287 0.154 0.000 0.819 620 K CB 1.873 34.431 32.500 0.097 0.000 1.109 620 K HN -0.122 nan 8.250 nan 0.000 0.429 621 T N -1.252 113.424 114.554 0.203 0.000 2.737 621 T HA -0.265 3.186 4.350 -1.498 0.000 0.269 621 T C 1.816 176.557 174.700 0.068 0.000 1.040 621 T CA 1.839 64.017 62.100 0.131 0.000 1.142 621 T CB -0.580 68.317 68.868 0.049 0.000 0.861 621 T HN 0.647 nan 8.240 nan 0.000 0.456 622 S N 1.785 117.531 115.700 0.077 0.000 2.595 622 S HA -0.025 3.546 4.470 -1.498 0.000 0.235 622 S C 2.010 176.653 174.600 0.072 0.000 0.974 622 S CA 0.722 58.953 58.200 0.053 0.000 0.942 622 S CB -0.850 62.377 63.200 0.045 0.000 0.766 622 S HN 0.803 nan 8.310 nan 0.000 0.536 623 S N 1.477 117.256 115.700 0.131 0.000 2.558 623 S HA 0.262 3.833 4.470 -1.498 0.000 0.217 623 S C 0.886 175.567 174.600 0.134 0.000 0.975 623 S CA -0.044 58.243 58.200 0.146 0.000 0.912 623 S CB -0.968 62.355 63.200 0.205 0.000 0.776 623 S HN 0.617 nan 8.310 nan 0.000 0.526 624 L N 1.141 122.403 121.223 0.065 0.000 3.678 624 L HA -0.173 3.268 4.340 -1.498 0.000 0.425 624 L C 1.547 178.422 176.870 0.008 0.000 1.240 624 L CA 0.682 55.503 54.840 -0.032 0.000 0.876 624 L CB -2.370 39.685 42.059 -0.006 0.000 1.766 624 L HN 0.748 nan 8.230 nan 0.000 0.917 625 W N -0.328 120.991 121.300 0.031 0.000 2.436 625 W HA -0.080 3.680 4.660 -1.499 0.000 0.284 625 W C 1.703 178.253 176.519 0.052 0.000 1.225 625 W CA 0.981 58.350 57.345 0.040 0.000 1.271 625 W CB -0.570 28.906 29.460 0.028 0.000 1.114 625 W HN 0.269 nan 8.180 nan 0.000 0.559 626 K N 1.124 121.093 120.400 -0.719 0.000 2.057 626 K HA -0.143 3.278 4.320 -1.498 0.000 0.206 626 K C 1.508 177.989 176.600 -0.199 0.000 1.050 626 K CA 2.283 58.202 56.287 -0.615 0.000 0.935 626 K CB -0.262 31.705 32.500 -0.888 0.000 0.715 626 K HN 0.029 nan 8.250 nan 0.000 0.439 627 D N 0.586 120.883 120.400 -0.171 0.000 2.117 627 D HA -0.145 3.596 4.640 -1.498 0.000 0.198 627 D C 1.965 178.275 176.300 0.017 0.000 0.982 627 D CA 1.010 54.969 54.000 -0.068 0.000 0.828 627 D CB 0.015 40.777 40.800 -0.064 0.000 0.967 627 D HN 0.179 nan 8.370 nan 0.000 0.464 628 Q N 0.285 120.123 119.800 0.064 0.000 2.020 628 Q HA -0.142 3.299 4.340 -1.498 0.000 0.202 628 Q C 2.354 178.457 176.000 0.171 0.000 0.982 628 Q CA 1.433 57.312 55.803 0.127 0.000 0.838 628 Q CB -0.238 28.601 28.738 0.168 0.000 0.899 628 Q HN 0.313 nan 8.270 nan 0.000 0.423 629 A N 0.893 123.840 122.820 0.212 0.000 1.902 629 A HA -0.195 3.226 4.320 -1.498 0.000 0.217 629 A C 2.065 179.773 177.584 0.207 0.000 1.181 629 A CA 1.253 53.452 52.037 0.269 0.000 0.623 629 A CB -0.706 18.492 19.000 0.330 0.000 0.818 629 A HN 0.350 nan 8.150 nan 0.000 0.443 630 L N 0.142 121.437 121.223 0.120 0.000 1.989 630 L HA -0.160 3.281 4.340 -1.498 0.000 0.211 630 L C 2.422 179.336 176.870 0.073 0.000 1.071 630 L CA 2.206 57.093 54.840 0.077 0.000 0.749 630 L CB -0.636 41.425 42.059 0.003 0.000 0.890 630 L HN 0.176 nan 8.230 nan 0.000 0.431 631 V N -0.093 119.861 119.914 0.067 0.000 2.287 631 V HA -0.285 2.936 4.120 -1.498 0.000 0.248 631 V C 2.678 178.810 176.094 0.063 0.000 1.053 631 V CA 1.973 64.308 62.300 0.059 0.000 1.027 631 V CB -0.825 31.039 31.823 0.068 0.000 0.646 631 V HN 0.481 nan 8.190 nan 0.000 0.447 632 E N -0.023 120.245 120.200 0.113 0.000 2.051 632 E HA -0.161 3.290 4.350 -1.498 0.000 0.192 632 E C 2.162 178.792 176.600 0.050 0.000 0.991 632 E CA 1.375 57.843 56.400 0.114 0.000 0.799 632 E CB -0.387 29.439 29.700 0.209 0.000 0.748 632 E HN 0.596 nan 8.360 nan 0.000 0.449 633 I N 1.723 122.388 120.570 0.158 0.000 2.208 633 I HA -0.271 3.000 4.170 -1.498 0.000 0.245 633 I C 2.035 178.204 176.117 0.088 0.000 1.097 633 I CA 0.958 62.387 61.300 0.215 0.000 1.363 633 I CB -0.300 37.892 38.000 0.319 0.000 1.051 633 I HN 0.069 nan 8.210 nan 0.000 0.413 634 N N 0.532 119.255 118.700 0.038 0.000 2.459 634 N HA -0.028 3.813 4.740 -1.498 0.000 0.181 634 N C 1.913 177.389 175.510 -0.057 0.000 1.046 634 N CA 1.029 54.069 53.050 -0.016 0.000 0.904 634 N CB 0.207 38.680 38.487 -0.022 0.000 0.964 634 N HN 0.394 nan 8.380 nan 0.000 0.444 635 I N 0.901 121.403 120.570 -0.113 0.000 2.333 635 I HA -0.132 3.139 4.170 -1.498 0.000 0.246 635 I C 2.297 178.240 176.117 -0.291 0.000 1.106 635 I CA 0.398 61.577 61.300 -0.202 0.000 1.411 635 I CB -0.020 37.801 38.000 -0.299 0.000 1.082 635 I HN 0.013 nan 8.210 nan 0.000 0.420 636 A N 0.033 122.607 122.820 -0.411 0.000 1.930 636 A HA -0.133 3.288 4.320 -1.498 0.000 0.217 636 A C 2.369 179.930 177.584 -0.037 0.000 1.175 636 A CA 1.417 53.208 52.037 -0.410 0.000 0.627 636 A CB -0.806 17.709 19.000 -0.809 0.000 0.815 636 A HN 0.235 nan 8.150 nan 0.000 0.443 637 V N 0.094 120.017 119.914 0.014 0.000 2.270 637 V HA -0.246 2.975 4.120 -1.498 0.000 0.245 637 V C 2.585 178.708 176.094 0.048 0.000 1.043 637 V CA 1.988 64.333 62.300 0.075 0.000 1.014 637 V CB -0.701 31.085 31.823 -0.063 0.000 0.645 637 V HN 0.580 nan 8.190 nan 0.000 0.447 638 L N -1.258 119.948 121.223 -0.029 0.000 2.017 638 L HA -0.235 3.206 4.340 -1.498 0.000 0.208 638 L C 2.503 179.405 176.870 0.054 0.000 1.073 638 L CA 2.179 57.009 54.840 -0.016 0.000 0.745 638 L CB -0.762 41.279 42.059 -0.030 0.000 0.894 638 L HN 0.443 nan 8.230 nan 0.000 0.432 639 Y N 0.711 120.962 120.300 -0.081 0.000 2.128 639 Y HA -0.302 3.349 4.550 -1.498 0.000 0.284 639 Y C 2.788 178.681 175.900 -0.012 0.000 1.154 639 Y CA 1.845 59.890 58.100 -0.092 0.000 1.149 639 Y CB -0.382 37.948 38.460 -0.216 0.000 0.976 639 Y HN 0.071 nan 8.280 nan 0.000 0.505 640 S N 0.178 115.833 115.700 -0.075 0.000 2.370 640 S HA -0.180 3.391 4.470 -1.498 0.000 0.226 640 S C 1.798 176.362 174.600 -0.059 0.000 1.033 640 S CA 1.540 59.681 58.200 -0.098 0.000 1.011 640 S CB -0.774 62.499 63.200 0.122 0.000 0.852 640 S HN 0.440 nan 8.310 nan 0.000 0.457 641 F N 2.022 121.906 119.950 -0.110 0.000 2.102 641 F HA -0.093 3.535 4.527 -1.499 0.000 0.298 641 F C 2.664 178.397 175.800 -0.113 0.000 1.105 641 F CA 1.137 59.095 58.000 -0.071 0.000 1.239 641 F CB -0.676 38.309 39.000 -0.025 0.000 0.991 641 F HN 0.225 nan 8.300 nan 0.000 0.474 642 Q N -0.882 118.943 119.800 0.043 0.000 2.167 642 Q HA -0.142 3.299 4.340 -1.498 0.000 0.202 642 Q C 2.329 178.239 176.000 -0.150 0.000 0.970 642 Q CA 1.637 57.408 55.803 -0.053 0.000 0.855 642 Q CB -0.368 28.334 28.738 -0.060 0.000 0.911 642 Q HN 0.277 nan 8.270 nan 0.000 0.438 643 S N 1.207 116.736 115.700 -0.284 0.000 2.368 643 S HA -0.107 3.464 4.470 -1.498 0.000 0.224 643 S C 1.076 175.559 174.600 -0.195 0.000 1.029 643 S CA 1.199 59.206 58.200 -0.323 0.000 0.988 643 S CB -0.102 62.763 63.200 -0.559 0.000 0.838 643 S HN 0.328 nan 8.310 nan 0.000 0.462 644 D N 0.844 121.133 120.400 -0.184 0.000 2.336 644 D HA 0.119 3.860 4.640 -1.498 0.000 0.229 644 D C 0.056 176.281 176.300 -0.126 0.000 1.061 644 D CA 0.197 54.105 54.000 -0.152 0.000 0.875 644 D CB -0.140 40.547 40.800 -0.188 0.000 0.904 644 D HN 0.332 nan 8.370 nan 0.000 0.525 645 K N -0.692 119.644 120.400 -0.107 0.000 3.071 645 K HA -0.141 3.280 4.320 -1.498 0.000 0.265 645 K C -0.751 175.807 176.600 -0.070 0.000 1.060 645 K CA 0.092 56.332 56.287 -0.079 0.000 0.767 645 K CB -1.683 30.773 32.500 -0.072 0.000 1.241 645 K HN 0.036 nan 8.250 nan 0.000 0.486 646 V N 1.095 120.972 119.914 -0.063 0.000 2.435 646 V HA 0.161 3.382 4.120 -1.498 0.000 0.290 646 V C 0.895 177.060 176.094 0.118 0.000 1.030 646 V CA -0.672 61.617 62.300 -0.020 0.000 0.881 646 V CB 1.884 33.590 31.823 -0.195 0.000 0.983 646 V HN 0.209 nan 8.190 nan 0.000 0.445 647 T N 6.167 120.762 114.554 0.068 0.000 2.934 647 T HA 0.450 3.901 4.350 -1.498 0.000 0.306 647 T C -0.241 174.547 174.700 0.147 0.000 1.042 647 T CA 0.769 62.847 62.100 -0.037 0.000 1.145 647 T CB 0.122 68.826 68.868 -0.274 0.000 0.982 647 T HN 0.593 nan 8.240 nan 0.000 0.544 648 I N 2.058 122.640 120.570 0.020 0.000 2.800 648 I HA 0.522 3.793 4.170 -1.498 0.000 0.294 648 I C -1.705 174.430 176.117 0.030 0.000 1.538 648 I CA -0.838 60.507 61.300 0.075 0.000 1.010 648 I CB 1.702 39.665 38.000 -0.062 0.000 1.381 648 I HN 0.455 nan 8.210 nan 0.000 0.462 649 V N 5.500 125.484 119.914 0.117 0.000 2.656 649 V HA 0.499 3.720 4.120 -1.498 0.000 0.307 649 V C -1.088 175.043 176.094 0.061 0.000 1.051 649 V CA -0.242 62.123 62.300 0.108 0.000 0.893 649 V CB 2.255 34.223 31.823 0.242 0.000 0.999 649 V HN 0.865 nan 8.190 nan 0.000 0.426 650 D N 3.921 124.333 120.400 0.020 0.000 2.329 650 D HA 0.189 3.930 4.640 -1.498 0.000 0.246 650 D C 1.314 177.587 176.300 -0.045 0.000 1.111 650 D CA 0.063 54.050 54.000 -0.021 0.000 0.941 650 D CB 0.514 41.264 40.800 -0.083 0.000 1.169 650 D HN 0.743 nan 8.370 nan 0.000 0.441 651 H N 0.368 119.350 119.070 -0.147 0.000 2.457 651 H HA -0.180 3.476 4.556 -1.499 0.000 0.297 651 H C 0.931 176.160 175.328 -0.165 0.000 1.092 651 H CA 1.419 57.355 56.048 -0.188 0.000 1.309 651 H CB -0.584 29.006 29.762 -0.286 0.000 1.382 651 H HN 0.533 nan 8.280 nan 0.000 0.535 652 H N 0.732 119.601 119.070 -0.336 0.000 2.307 652 H HA -0.064 3.593 4.556 -1.498 0.000 0.303 652 H C 2.552 177.857 175.328 -0.039 0.000 1.073 652 H CA 1.471 57.419 56.048 -0.167 0.000 1.338 652 H CB -0.279 29.347 29.762 -0.226 0.000 1.389 652 H HN 0.422 nan 8.280 nan 0.000 0.503 653 S N 0.637 116.385 115.700 0.079 0.000 2.368 653 S HA -0.111 3.460 4.470 -1.498 0.000 0.225 653 S C 2.412 177.080 174.600 0.114 0.000 1.030 653 S CA 1.148 59.400 58.200 0.086 0.000 0.999 653 S CB -0.291 62.949 63.200 0.066 0.000 0.844 653 S HN 0.452 nan 8.310 nan 0.000 0.459 654 A N 0.924 123.811 122.820 0.112 0.000 1.902 654 A HA -0.068 3.353 4.320 -1.498 0.000 0.217 654 A C 2.489 180.173 177.584 0.167 0.000 1.181 654 A CA 2.353 54.477 52.037 0.145 0.000 0.623 654 A CB -1.588 17.486 19.000 0.124 0.000 0.818 654 A HN 0.801 nan 8.150 nan 0.000 0.443 655 T N -2.177 112.462 114.554 0.143 0.000 2.857 655 T HA -0.102 3.349 4.350 -1.498 0.000 0.266 655 T C 1.754 176.588 174.700 0.224 0.000 1.048 655 T CA 1.322 63.531 62.100 0.182 0.000 1.139 655 T CB -0.318 68.630 68.868 0.133 0.000 0.874 655 T HN 0.619 nan 8.240 nan 0.000 0.455 656 E N 1.731 122.035 120.200 0.173 0.000 2.077 656 E HA -0.204 3.247 4.350 -1.498 0.000 0.193 656 E C 2.391 179.082 176.600 0.151 0.000 0.989 656 E CA 1.611 58.100 56.400 0.148 0.000 0.800 656 E CB -0.243 29.525 29.700 0.112 0.000 0.746 656 E HN 0.723 nan 8.360 nan 0.000 0.452 657 S N -0.155 115.645 115.700 0.166 0.000 2.383 657 S HA -0.178 3.393 4.470 -1.498 0.000 0.227 657 S C 1.927 176.647 174.600 0.201 0.000 1.026 657 S CA 0.877 59.175 58.200 0.162 0.000 0.981 657 S CB -0.655 62.645 63.200 0.166 0.000 0.818 657 S HN 0.424 nan 8.310 nan 0.000 0.472 658 F N 2.506 122.525 119.950 0.116 0.000 2.134 658 F HA 0.045 3.673 4.527 -1.498 0.000 0.299 658 F C 2.016 177.913 175.800 0.162 0.000 1.097 658 F CA 0.951 59.040 58.000 0.148 0.000 1.264 658 F CB -0.312 38.756 39.000 0.113 0.000 1.001 658 F HN 0.119 nan 8.300 nan 0.000 0.479 659 I N 0.726 121.366 120.570 0.117 0.000 2.208 659 I HA -0.318 2.953 4.170 -1.498 0.000 0.245 659 I C 2.438 178.524 176.117 -0.051 0.000 1.097 659 I CA 1.548 62.859 61.300 0.018 0.000 1.363 659 I CB -1.384 36.678 38.000 0.104 0.000 1.051 659 I HN 0.223 nan 8.210 nan 0.000 0.413 660 K N 0.064 120.471 120.400 0.010 0.000 2.063 660 K HA -0.277 3.144 4.320 -1.498 0.000 0.208 660 K C 2.351 178.944 176.600 -0.012 0.000 1.048 660 K CA 1.760 58.054 56.287 0.011 0.000 0.928 660 K CB -0.236 32.293 32.500 0.049 0.000 0.713 660 K HN 0.303 nan 8.250 nan 0.000 0.442 661 H N 0.363 119.353 119.070 -0.132 0.000 2.353 661 H HA -0.059 3.598 4.556 -1.498 0.000 0.300 661 H C 1.985 177.179 175.328 -0.224 0.000 1.090 661 H CA 2.254 58.202 56.048 -0.167 0.000 1.327 661 H CB -0.089 29.551 29.762 -0.203 0.000 1.383 661 H HN 0.146 nan 8.280 nan 0.000 0.508 662 M N 0.096 119.406 119.600 -0.484 0.000 2.108 662 M HA -0.184 3.397 4.480 -1.498 0.000 0.261 662 M C 2.133 178.375 176.300 -0.097 0.000 1.066 662 M CA 2.127 57.211 55.300 -0.361 0.000 1.107 662 M CB -0.127 32.300 32.600 -0.287 0.000 1.356 662 M HN 0.475 nan 8.290 nan 0.000 0.406 663 E N -0.069 120.070 120.200 -0.102 0.000 2.077 663 E HA -0.187 3.264 4.350 -1.498 0.000 0.193 663 E C 1.718 178.306 176.600 -0.020 0.000 0.989 663 E CA 1.084 57.461 56.400 -0.038 0.000 0.800 663 E CB -0.271 29.402 29.700 -0.046 0.000 0.746 663 E HN 0.527 nan 8.360 nan 0.000 0.452 664 N N 1.014 119.673 118.700 -0.069 0.000 2.084 664 N HA -0.161 3.680 4.740 -1.498 0.000 0.190 664 N C 1.711 177.172 175.510 -0.082 0.000 1.030 664 N CA 0.987 54.007 53.050 -0.051 0.000 0.849 664 N CB -0.225 38.248 38.487 -0.023 0.000 1.012 664 N HN 0.176 nan 8.380 nan 0.000 0.423 665 E N 0.450 120.522 120.200 -0.213 0.000 2.051 665 E HA -0.155 3.296 4.350 -1.498 0.000 0.192 665 E C 2.049 178.547 176.600 -0.170 0.000 0.991 665 E CA 0.862 57.107 56.400 -0.259 0.000 0.799 665 E CB -0.610 28.803 29.700 -0.478 0.000 0.748 665 E HN 0.464 nan 8.360 nan 0.000 0.449 666 Y N 1.430 121.643 120.300 -0.146 0.000 2.114 666 Y HA -0.254 3.397 4.550 -1.498 0.000 0.282 666 Y C 2.687 178.558 175.900 -0.049 0.000 1.165 666 Y CA 2.388 60.444 58.100 -0.074 0.000 1.148 666 Y CB -0.230 38.194 38.460 -0.061 0.000 0.972 666 Y HN 0.129 nan 8.280 nan 0.000 0.504 667 R N -0.404 120.150 120.500 0.090 0.000 2.153 667 R HA -0.064 3.377 4.340 -1.498 0.000 0.218 667 R C 2.106 178.411 176.300 0.009 0.000 1.072 667 R CA 1.522 57.650 56.100 0.045 0.000 0.990 667 R CB -1.279 29.041 30.300 0.034 0.000 0.889 667 R HN 0.488 nan 8.270 nan 0.000 0.452 668 C N -1.468 117.825 119.300 -0.012 0.000 2.735 668 C HA 0.419 3.980 4.460 -1.498 0.000 0.271 668 C C 2.099 177.071 174.990 -0.031 0.000 1.281 668 C CA -0.326 58.686 59.018 -0.010 0.000 1.719 668 C CB -0.266 27.480 27.740 0.009 0.000 2.024 668 C HN 0.572 nan 8.230 nan 0.000 0.566 669 R N -0.215 120.241 120.500 -0.073 0.000 2.556 669 R HA 0.317 3.758 4.340 -1.498 0.000 0.276 669 R C 1.479 177.704 176.300 -0.125 0.000 0.931 669 R CA 0.891 56.932 56.100 -0.098 0.000 1.061 669 R CB 0.521 30.737 30.300 -0.140 0.000 1.432 669 R HN 0.627 nan 8.270 nan 0.000 0.547 670 G N -0.025 108.694 108.800 -0.135 0.000 2.157 670 G HA2 -0.145 2.915 3.960 -1.498 0.000 0.239 670 G HA3 -0.145 2.915 3.960 -1.498 0.000 0.239 670 G C 0.169 174.870 174.900 -0.331 0.000 0.982 670 G CA 0.015 45.032 45.100 -0.139 0.000 0.650 670 G HN 0.815 nan 8.290 nan 0.000 0.527 671 G N -2.316 106.113 108.800 -0.618 0.000 2.356 671 G HA2 0.521 3.582 3.960 -1.498 0.000 0.300 671 G HA3 0.521 3.582 3.960 -1.498 0.000 0.300 671 G C -0.819 173.659 174.900 -0.703 0.000 1.331 671 G CA 0.488 44.888 45.100 -1.167 0.000 0.905 671 G HN 1.928 nan 8.290 nan 0.000 0.587 672 C N 2.219 121.219 119.300 -0.501 0.000 2.887 672 C HA 0.672 4.233 4.460 -1.498 0.000 0.379 672 C C -2.500 172.390 174.990 -0.167 0.000 1.064 672 C CA -1.082 57.794 59.018 -0.237 0.000 1.282 672 C CB 0.895 28.519 27.740 -0.194 0.000 1.749 672 C HN 0.738 nan 8.230 nan 0.000 0.489 673 P HA 0.396 nan 4.420 nan 0.000 0.268 673 P C -0.616 176.565 177.300 -0.197 0.000 1.204 673 P CA 0.606 63.287 63.100 -0.698 0.000 0.768 673 P CB 1.098 32.220 31.700 -0.964 0.000 0.842 674 A N 2.256 125.031 122.820 -0.075 0.000 2.517 674 A HA 0.415 3.836 4.320 -1.498 0.000 0.297 674 A C -1.198 176.436 177.584 0.084 0.000 1.050 674 A CA -0.547 51.547 52.037 0.094 0.000 0.694 674 A CB 1.320 20.509 19.000 0.316 0.000 1.277 674 A HN 0.454 nan 8.150 nan 0.000 0.400 675 D N 1.876 122.317 120.400 0.068 0.000 2.443 675 D HA 0.170 3.911 4.640 -1.498 0.000 0.221 675 D C 0.782 177.213 176.300 0.219 0.000 1.097 675 D CA -0.513 53.561 54.000 0.122 0.000 0.865 675 D CB 0.347 41.172 40.800 0.042 0.000 1.034 675 D HN 0.576 nan 8.370 nan 0.000 0.511 676 W N 3.872 125.211 121.300 0.064 0.000 2.318 676 W HA -0.279 3.482 4.660 -1.498 0.000 0.313 676 W C 1.736 178.295 176.519 0.068 0.000 1.221 676 W CA 1.333 58.708 57.345 0.049 0.000 1.266 676 W CB -0.033 29.435 29.460 0.014 0.000 1.150 676 W HN 0.312 nan 8.180 nan 0.000 0.496 677 V N -0.539 119.686 119.914 0.518 0.000 2.453 677 V HA -0.324 2.897 4.120 -1.498 0.000 0.252 677 V C 1.521 177.730 176.094 0.192 0.000 1.068 677 V CA 2.122 64.663 62.300 0.403 0.000 1.070 677 V CB -0.927 31.134 31.823 0.396 0.000 0.664 677 V HN 0.332 nan 8.190 nan 0.000 0.461 678 W N -1.505 119.785 121.300 -0.018 0.000 2.683 678 W HA 0.247 4.007 4.660 -1.500 0.000 0.267 678 W C 2.143 178.560 176.519 -0.170 0.000 1.243 678 W CA -0.073 57.230 57.345 -0.070 0.000 1.380 678 W CB -0.018 29.422 29.460 -0.033 0.000 1.063 678 W HN 0.072 nan 8.180 nan 0.000 0.599 679 I N -0.009 120.537 120.570 -0.040 0.000 2.286 679 I HA -0.092 3.179 4.170 -1.498 0.000 0.245 679 I C 0.728 176.648 176.117 -0.327 0.000 1.104 679 I CA 0.791 61.940 61.300 -0.252 0.000 1.397 679 I CB -1.684 36.090 38.000 -0.376 0.000 1.072 679 I HN -0.418 nan 8.210 nan 0.000 0.417 680 V N 4.107 123.728 119.914 -0.487 0.000 2.485 680 V HA 0.047 3.267 4.120 -1.498 0.000 0.287 680 V C -1.859 174.054 176.094 -0.302 0.000 1.022 680 V CA -0.999 61.002 62.300 -0.499 0.000 1.067 680 V CB -0.194 31.090 31.823 -0.898 0.000 0.967 680 V HN 0.144 nan 8.190 nan 0.000 0.479 681 P HA 0.072 nan 4.420 nan 0.000 0.266 681 P C -1.894 175.270 177.300 -0.226 0.000 1.193 681 P CA -0.898 62.075 63.100 -0.212 0.000 0.770 681 P CB 0.056 31.638 31.700 -0.196 0.000 0.836 682 P HA 0.035 nan 4.420 nan 0.000 0.253 682 P C -0.209 176.969 177.300 -0.202 0.000 1.281 682 P CA 0.872 63.847 63.100 -0.208 0.000 0.792 682 P CB -0.084 31.488 31.700 -0.213 0.000 1.193 683 M N -4.667 114.778 119.600 -0.258 0.000 2.520 683 M HA 0.502 4.083 4.480 -1.498 0.000 0.283 683 M C -0.370 175.790 176.300 -0.233 0.000 1.237 683 M CA -0.577 54.578 55.300 -0.241 0.000 0.885 683 M CB 1.858 34.284 32.600 -0.291 0.000 1.727 683 M HN -0.352 nan 8.290 nan 0.000 0.468 684 S N 0.764 116.386 115.700 -0.130 0.000 3.533 684 S HA -0.189 3.382 4.470 -1.498 0.000 0.347 684 S C 1.156 175.721 174.600 -0.059 0.000 1.101 684 S CA 0.948 59.118 58.200 -0.050 0.000 1.009 684 S CB -1.940 61.304 63.200 0.072 0.000 0.916 684 S HN 1.240 nan 8.310 nan 0.000 0.496 685 G N 2.280 111.012 108.800 -0.114 0.000 2.681 685 G HA2 -0.369 2.692 3.960 -1.498 0.000 0.220 685 G HA3 -0.369 2.692 3.960 -1.498 0.000 0.220 685 G C 1.465 176.236 174.900 -0.214 0.000 1.210 685 G CA 1.700 46.739 45.100 -0.103 0.000 0.783 685 G HN 1.313 nan 8.290 nan 0.000 0.609 686 S N 0.724 116.044 115.700 -0.633 0.000 2.555 686 S HA 0.052 3.623 4.470 -1.498 0.000 0.230 686 S C 2.138 176.705 174.600 -0.054 0.000 0.978 686 S CA 0.969 58.703 58.200 -0.777 0.000 0.934 686 S CB -0.389 62.152 63.200 -1.099 0.000 0.766 686 S HN 0.751 nan 8.310 nan 0.000 0.533 687 I N 0.678 121.264 120.570 0.028 0.000 3.793 687 I HA 0.207 3.478 4.170 -1.498 0.000 0.315 687 I C 0.561 176.820 176.117 0.236 0.000 1.275 687 I CA -0.195 61.193 61.300 0.146 0.000 1.214 687 I CB -0.759 37.320 38.000 0.132 0.000 1.018 687 I HN 0.211 nan 8.210 nan 0.000 0.439 688 T N -1.251 113.446 114.554 0.237 0.000 2.928 688 T HA 0.430 3.881 4.350 -1.498 0.000 0.284 688 T C -1.515 173.365 174.700 0.299 0.000 1.008 688 T CA -1.824 60.434 62.100 0.262 0.000 1.057 688 T CB 1.721 70.696 68.868 0.178 0.000 1.018 688 T HN -0.077 nan 8.240 nan 0.000 0.493 689 P HA -0.039 nan 4.420 nan 0.000 0.222 689 P C 1.809 179.311 177.300 0.337 0.000 1.153 689 P CA 0.813 64.109 63.100 0.328 0.000 0.798 689 P CB -0.337 31.499 31.700 0.228 0.000 0.796 690 V N -3.592 116.468 119.914 0.243 0.000 2.720 690 V HA -0.202 3.019 4.120 -1.498 0.000 0.256 690 V C 2.324 178.504 176.094 0.143 0.000 1.082 690 V CA 1.232 63.642 62.300 0.184 0.000 1.101 690 V CB -2.290 29.572 31.823 0.064 0.000 0.693 690 V HN -0.115 nan 8.190 nan 0.000 0.479 691 F N 1.544 121.495 119.950 0.001 0.000 2.171 691 F HA -0.129 3.498 4.527 -1.499 0.000 0.300 691 F C 2.433 178.373 175.800 0.234 0.000 1.090 691 F CA 2.113 60.134 58.000 0.035 0.000 1.293 691 F CB -0.240 38.673 39.000 -0.144 0.000 1.013 691 F HN 0.260 nan 8.300 nan 0.000 0.486 692 H N -0.938 118.439 119.070 0.512 0.000 2.539 692 H HA 0.097 3.754 4.556 -1.498 0.000 0.267 692 H C 0.322 175.880 175.328 0.384 0.000 0.982 692 H CA 0.260 56.570 56.048 0.436 0.000 1.146 692 H CB -0.124 29.877 29.762 0.399 0.000 1.382 692 H HN 0.260 nan 8.280 nan 0.000 0.577 693 Q N 1.995 122.058 119.800 0.439 0.000 2.331 693 Q HA 0.141 3.582 4.340 -1.498 0.000 0.257 693 Q C -0.563 175.663 176.000 0.376 0.000 0.957 693 Q CA -0.372 55.639 55.803 0.347 0.000 0.923 693 Q CB 0.737 29.650 28.738 0.292 0.000 1.212 693 Q HN 0.228 nan 8.270 nan 0.000 0.443 694 E N 3.648 124.015 120.200 0.277 0.000 2.398 694 E HA 0.254 3.705 4.350 -1.498 0.000 0.263 694 E C -0.511 176.225 176.600 0.226 0.000 1.046 694 E CA 0.298 56.830 56.400 0.219 0.000 0.908 694 E CB 0.799 30.610 29.700 0.184 0.000 0.963 694 E HN 0.599 nan 8.360 nan 0.000 0.431 695 M N 2.467 122.208 119.600 0.235 0.000 2.446 695 M HA 0.372 3.952 4.480 -1.498 0.000 0.294 695 M C -1.086 175.332 176.300 0.198 0.000 1.158 695 M CA -0.657 54.797 55.300 0.258 0.000 0.899 695 M CB 1.773 34.576 32.600 0.339 0.000 1.687 695 M HN 0.229 nan 8.290 nan 0.000 0.455 696 L N 2.106 123.456 121.223 0.212 0.000 2.296 696 L HA 0.484 3.925 4.340 -1.498 0.000 0.286 696 L C -0.321 176.631 176.870 0.138 0.000 1.023 696 L CA -0.340 54.625 54.840 0.207 0.000 0.812 696 L CB 1.338 43.579 42.059 0.303 0.000 1.223 696 L HN 0.720 nan 8.230 nan 0.000 0.421 697 N N 3.104 121.879 118.700 0.125 0.000 2.408 697 N HA 0.526 4.367 4.740 -1.498 0.000 0.280 697 N C -1.674 173.915 175.510 0.132 0.000 1.002 697 N CA -0.426 52.635 53.050 0.018 0.000 0.907 697 N CB 1.206 39.716 38.487 0.037 0.000 1.161 697 N HN 0.467 nan 8.380 nan 0.000 0.488 698 Y N -0.159 120.153 120.300 0.021 0.000 2.656 698 Y HA 0.472 4.123 4.550 -1.498 0.000 0.334 698 Y C -1.341 174.555 175.900 -0.007 0.000 1.179 698 Y CA -1.393 56.714 58.100 0.012 0.000 1.050 698 Y CB 0.770 39.250 38.460 0.034 0.000 1.308 698 Y HN 0.222 nan 8.280 nan 0.000 0.456 699 R N 2.260 122.865 120.500 0.175 0.000 2.255 699 R HA 0.709 4.150 4.340 -1.498 0.000 0.326 699 R C -1.380 174.981 176.300 0.101 0.000 0.986 699 R CA -0.616 55.524 56.100 0.067 0.000 0.847 699 R CB 1.321 31.636 30.300 0.025 0.000 1.111 699 R HN 0.624 nan 8.270 nan 0.000 0.452 700 L N 1.936 123.191 121.223 0.054 0.000 2.342 700 L HA 0.567 4.008 4.340 -1.498 0.000 0.271 700 L C 0.299 177.170 176.870 0.002 0.000 1.008 700 L CA -0.934 53.937 54.840 0.051 0.000 0.818 700 L CB 2.343 44.438 42.059 0.061 0.000 1.296 700 L HN 0.687 nan 8.230 nan 0.000 0.427 701 T N -0.977 113.585 114.554 0.013 0.000 2.918 701 T HA 0.605 4.056 4.350 -1.498 0.000 0.286 701 T C -2.673 172.049 174.700 0.038 0.000 1.026 701 T CA -2.287 59.808 62.100 -0.009 0.000 1.031 701 T CB 1.634 70.499 68.868 -0.005 0.000 1.046 701 T HN 0.197 nan 8.240 nan 0.000 0.479 702 P HA 0.279 nan 4.420 nan 0.000 0.268 702 P C -0.504 176.694 177.300 -0.171 0.000 1.208 702 P CA -0.112 62.920 63.100 -0.112 0.000 0.777 702 P CB 0.444 32.056 31.700 -0.148 0.000 0.875 703 S N 0.623 116.179 115.700 -0.240 0.000 2.638 703 S HA 0.687 4.258 4.470 -1.498 0.000 0.274 703 S C -1.391 172.996 174.600 -0.355 0.000 1.157 703 S CA -0.826 57.224 58.200 -0.251 0.000 0.826 703 S CB 0.899 64.025 63.200 -0.124 0.000 1.139 703 S HN 0.149 nan 8.310 nan 0.000 0.474 704 F N 1.029 120.929 119.950 -0.084 0.000 2.444 704 F HA 0.642 4.270 4.527 -1.500 0.000 0.342 704 F C 0.663 176.381 175.800 -0.136 0.000 1.121 704 F CA -0.365 57.595 58.000 -0.066 0.000 0.997 704 F CB 1.682 40.647 39.000 -0.059 0.000 1.130 704 F HN 0.510 nan 8.300 nan 0.000 0.454 705 E N 2.159 122.403 120.200 0.073 0.000 2.392 705 E HA 0.294 3.745 4.350 -1.498 0.000 0.269 705 E C -1.223 175.367 176.600 -0.017 0.000 0.924 705 E CA -0.885 55.468 56.400 -0.078 0.000 0.784 705 E CB 2.231 31.911 29.700 -0.034 0.000 1.292 705 E HN 0.510 nan 8.360 nan 0.000 0.447 706 Y N 0.805 121.111 120.300 0.010 0.000 2.314 706 Y HA 0.153 3.804 4.550 -1.500 0.000 0.334 706 Y C 1.072 176.956 175.900 -0.026 0.000 1.266 706 Y CA -0.279 57.813 58.100 -0.013 0.000 1.391 706 Y CB 1.007 39.450 38.460 -0.028 0.000 1.306 706 Y HN 0.304 nan 8.280 nan 0.000 0.558 707 Q N 0.888 120.762 119.800 0.123 0.000 2.462 707 Q HA 0.547 3.988 4.340 -1.498 0.000 0.285 707 Q C -3.108 172.841 176.000 -0.085 0.000 1.035 707 Q CA -2.466 53.344 55.803 0.012 0.000 0.799 707 Q CB 1.679 30.416 28.738 -0.001 0.000 1.452 707 Q HN 0.300 nan 8.270 nan 0.000 0.404 708 P HA 0.040 nan 4.420 nan 0.000 0.266 708 P C -0.921 176.153 177.300 -0.377 0.000 1.193 708 P CA 0.098 63.066 63.100 -0.219 0.000 0.770 708 P CB 0.362 31.951 31.700 -0.185 0.000 0.836 709 D N 2.930 122.985 120.400 -0.575 0.000 2.414 709 D HA 0.020 3.761 4.640 -1.498 0.000 0.242 709 D C -1.344 174.326 176.300 -1.050 0.000 1.129 709 D CA -1.268 52.117 54.000 -1.026 0.000 0.885 709 D CB 0.418 40.174 40.800 -1.740 0.000 1.198 709 D HN 0.180 nan 8.370 nan 0.000 0.437 710 P HA -0.139 nan 4.420 nan 0.000 0.215 710 P C 1.181 177.954 177.300 -0.878 0.000 1.153 710 P CA 1.280 63.736 63.100 -1.074 0.000 0.853 710 P CB -0.105 30.456 31.700 -1.897 0.000 0.788 711 W N -0.583 120.209 121.300 -0.847 0.000 2.632 711 W HA 0.024 3.782 4.660 -1.504 0.000 0.248 711 W C 0.876 177.380 176.519 -0.024 0.000 1.259 711 W CA 0.424 57.608 57.345 -0.269 0.000 1.288 711 W CB -1.830 27.628 29.460 -0.003 0.000 1.136 711 W HN -0.104 nan 8.180 nan 0.000 0.640 712 N N -0.019 118.540 118.700 -0.236 0.000 2.236 712 N HA 0.065 3.906 4.740 -1.498 0.000 0.196 712 N C 0.558 176.025 175.510 -0.071 0.000 1.114 712 N CA 1.085 54.082 53.050 -0.087 0.000 0.859 712 N CB 0.536 38.904 38.487 -0.198 0.000 0.982 712 N HN 0.231 nan 8.380 nan 0.000 0.493 713 T N -1.878 112.618 114.554 -0.096 0.000 3.051 713 T HA -0.003 3.448 4.350 -1.498 0.000 0.254 713 T C 0.166 174.861 174.700 -0.008 0.000 0.916 713 T CA -0.285 61.777 62.100 -0.063 0.000 0.894 713 T CB 0.476 69.275 68.868 -0.115 0.000 1.251 713 T HN 0.182 nan 8.240 nan 0.000 0.517 714 H N 3.631 122.633 119.070 -0.114 0.000 3.004 714 H HA 0.302 3.962 4.556 -1.494 0.000 0.316 714 H C 0.067 175.331 175.328 -0.107 0.000 1.014 714 H CA -0.293 55.671 56.048 -0.140 0.000 1.454 714 H CB 0.425 30.077 29.762 -0.184 0.000 1.472 714 H HN 0.083 nan 8.280 nan 0.000 0.571 715 V N 4.289 123.847 119.914 -0.593 0.000 2.284 715 V HA 0.220 3.441 4.120 -1.498 0.000 0.260 715 V C 0.069 175.771 176.094 -0.653 0.000 1.084 715 V CA -1.170 60.890 62.300 -0.400 0.000 0.894 715 V CB -1.179 30.532 31.823 -0.186 0.000 1.119 715 V HN 0.628 nan 8.190 nan 0.000 0.484 716 W N 0.000 120.979 121.300 -0.535 0.000 2.388 716 W HA 0.000 3.756 4.660 -1.507 0.000 0.303 716 W CA 0.000 57.178 57.345 -0.279 0.000 1.226 716 W CB 0.000 29.442 29.460 -0.030 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535