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 2g6m_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 0.000 176.563 176.300 0.439 0.000 0.893 299 R CA 0.000 56.286 56.100 0.311 0.000 0.921 299 R CB 0.000 30.526 30.300 0.377 0.000 0.687 300 F N 3.438 123.448 119.950 0.100 0.000 2.444 300 F HA 0.452 3.495 4.527 -2.474 0.000 0.360 300 F C 0.116 175.969 175.800 0.088 0.000 1.106 300 F CA -0.387 57.685 58.000 0.121 0.000 1.170 300 F CB 0.501 39.536 39.000 0.059 0.000 1.113 300 F HN 0.055 nan 8.300 nan 0.000 0.521 301 L N 4.235 125.574 121.223 0.193 0.000 2.334 301 L HA 0.540 3.396 4.340 -2.474 0.000 0.275 301 L C -0.147 176.776 176.870 0.088 0.000 1.036 301 L CA -0.931 53.944 54.840 0.057 0.000 0.807 301 L CB 1.752 43.724 42.059 -0.145 0.000 1.231 301 L HN 0.483 nan 8.230 nan 0.000 0.438 302 K N 1.539 121.975 120.400 0.059 0.000 2.259 302 K HA 0.706 3.542 4.320 -2.474 0.000 0.249 302 K C -1.222 175.385 176.600 0.010 0.000 0.942 302 K CA -0.770 55.541 56.287 0.041 0.000 0.816 302 K CB 2.792 35.305 32.500 0.021 0.000 1.155 302 K HN 0.410 nan 8.250 nan 0.000 0.428 303 V N -1.002 118.890 119.914 -0.036 0.000 2.656 303 V HA 0.578 3.214 4.120 -2.474 0.000 0.307 303 V C -0.844 175.179 176.094 -0.118 0.000 1.051 303 V CA -0.910 61.364 62.300 -0.044 0.000 0.893 303 V CB 1.569 33.376 31.823 -0.028 0.000 0.999 303 V HN 0.766 nan 8.190 nan 0.000 0.426 304 K N 3.450 123.779 120.400 -0.118 0.000 2.203 304 K HA 0.469 3.305 4.320 -2.474 0.000 0.251 304 K C -0.767 175.704 176.600 -0.215 0.000 0.944 304 K CA -0.710 55.416 56.287 -0.268 0.000 0.829 304 K CB 1.802 33.986 32.500 -0.528 0.000 1.125 304 K HN 0.905 nan 8.250 nan 0.000 0.430 305 N N 3.949 122.527 118.700 -0.203 0.000 2.457 305 N HA 0.093 3.349 4.740 -2.474 0.000 0.250 305 N C -0.343 175.117 175.510 -0.084 0.000 0.982 305 N CA -0.363 52.678 53.050 -0.016 0.000 0.941 305 N CB 0.475 38.974 38.487 0.020 0.000 1.120 305 N HN 0.681 nan 8.380 nan 0.000 0.505 306 W N 2.018 123.398 121.300 0.134 0.000 2.961 306 W HA 0.092 3.267 4.660 -2.474 0.000 0.240 306 W C 1.973 178.553 176.519 0.102 0.000 1.305 306 W CA -0.089 57.331 57.345 0.125 0.000 1.465 306 W CB 0.332 29.891 29.460 0.165 0.000 1.135 306 W HN 0.656 nan 8.180 nan 0.000 0.688 307 E N -0.275 120.059 120.200 0.222 0.000 2.307 307 E HA -0.082 2.783 4.350 -2.474 0.000 0.195 307 E C 1.732 178.347 176.600 0.025 0.000 0.975 307 E CA 1.550 57.987 56.400 0.061 0.000 0.878 307 E CB 0.204 29.853 29.700 -0.085 0.000 0.845 307 E HN 0.215 nan 8.360 nan 0.000 0.488 308 T N -2.945 111.619 114.554 0.017 0.000 3.003 308 T HA 0.138 3.003 4.350 -2.474 0.000 0.261 308 T C 0.435 175.103 174.700 -0.053 0.000 1.003 308 T CA 0.268 62.359 62.100 -0.015 0.000 0.917 308 T CB 0.385 69.246 68.868 -0.012 0.000 1.084 308 T HN 0.027 nan 8.240 nan 0.000 0.522 309 D N 0.296 120.639 120.400 -0.096 0.000 3.006 309 D HA -0.133 3.022 4.640 -2.474 0.000 0.208 309 D C 0.006 176.207 176.300 -0.165 0.000 1.116 309 D CA 0.565 54.463 54.000 -0.170 0.000 0.998 309 D CB -1.703 39.025 40.800 -0.119 0.000 1.124 309 D HN 0.431 nan 8.370 nan 0.000 0.413 310 V N 1.286 121.125 119.914 -0.125 0.000 2.599 310 V HA 0.095 2.731 4.120 -2.474 0.000 0.300 310 V C 0.855 176.853 176.094 -0.159 0.000 1.034 310 V CA 0.150 62.380 62.300 -0.118 0.000 1.115 310 V CB 1.587 33.355 31.823 -0.091 0.000 0.934 310 V HN -0.061 nan 8.190 nan 0.000 0.485 311 V N 7.086 126.912 119.914 -0.147 0.000 2.448 311 V HA 0.514 3.150 4.120 -2.474 0.000 0.295 311 V C -0.139 175.866 176.094 -0.149 0.000 1.025 311 V CA -0.529 61.677 62.300 -0.157 0.000 0.859 311 V CB 1.643 33.387 31.823 -0.131 0.000 0.988 311 V HN 0.620 nan 8.190 nan 0.000 0.431 312 L N 3.475 124.570 121.223 -0.214 0.000 2.342 312 L HA 0.689 3.544 4.340 -2.474 0.000 0.271 312 L C -0.001 176.816 176.870 -0.090 0.000 1.008 312 L CA -0.462 54.225 54.840 -0.254 0.000 0.818 312 L CB 2.394 43.993 42.059 -0.766 0.000 1.296 312 L HN 0.543 nan 8.230 nan 0.000 0.427 313 T N -0.101 114.514 114.554 0.101 0.000 2.794 313 T HA 0.214 3.080 4.350 -2.474 0.000 0.280 313 T C -0.721 174.175 174.700 0.327 0.000 0.987 313 T CA -0.478 61.736 62.100 0.190 0.000 0.993 313 T CB 1.543 70.518 68.868 0.178 0.000 0.939 313 T HN 0.436 nan 8.240 nan 0.000 0.449 314 D N 2.330 122.905 120.400 0.290 0.000 2.349 314 D HA 0.217 3.373 4.640 -2.474 0.000 0.232 314 D C 0.819 177.149 176.300 0.051 0.000 1.071 314 D CA -0.357 53.776 54.000 0.220 0.000 0.832 314 D CB 1.463 42.439 40.800 0.293 0.000 1.086 314 D HN 0.649 nan 8.370 nan 0.000 0.504 315 T N 0.991 115.443 114.554 -0.171 0.000 2.971 315 T HA -0.029 2.837 4.350 -2.474 0.000 0.252 315 T C 1.801 176.235 174.700 -0.444 0.000 1.022 315 T CA -0.235 61.584 62.100 -0.468 0.000 0.980 315 T CB 0.154 68.676 68.868 -0.578 0.000 1.044 315 T HN 0.245 nan 8.240 nan 0.000 0.501 316 L N 3.058 124.110 121.223 -0.286 0.000 2.201 316 L HA -0.042 2.814 4.340 -2.474 0.000 0.212 316 L C 2.555 179.186 176.870 -0.399 0.000 1.105 316 L CA 1.739 56.423 54.840 -0.259 0.000 0.775 316 L CB -0.870 41.108 42.059 -0.136 0.000 0.913 316 L HN 0.569 nan 8.230 nan 0.000 0.440 317 H N -1.134 117.520 119.070 -0.693 0.000 2.489 317 H HA -0.127 2.945 4.556 -2.474 0.000 0.293 317 H C 1.910 176.900 175.328 -0.563 0.000 1.066 317 H CA 1.339 56.666 56.048 -1.202 0.000 1.305 317 H CB -0.762 28.244 29.762 -1.259 0.000 1.386 317 H HN 0.428 nan 8.280 nan 0.000 0.551 318 L N 0.547 121.132 121.223 -1.064 0.000 2.450 318 L HA -0.097 2.758 4.340 -2.474 0.000 0.224 318 L C 1.731 178.386 176.870 -0.358 0.000 1.149 318 L CA 1.145 55.569 54.840 -0.693 0.000 0.816 318 L CB -0.163 41.524 42.059 -0.621 0.000 0.932 318 L HN 0.223 nan 8.230 nan 0.000 0.449 319 K N -0.779 119.438 120.400 -0.304 0.000 2.372 319 K HA 0.093 2.928 4.320 -2.474 0.000 0.200 319 K C 0.795 177.338 176.600 -0.095 0.000 1.022 319 K CA -0.162 56.028 56.287 -0.162 0.000 1.125 319 K CB 0.557 32.981 32.500 -0.126 0.000 0.855 319 K HN 0.020 nan 8.250 nan 0.000 0.524 320 S N 0.644 116.271 115.700 -0.122 0.000 2.549 320 S HA -0.026 2.960 4.470 -2.474 0.000 0.286 320 S C 1.067 175.665 174.600 -0.004 0.000 1.314 320 S CA 0.234 58.424 58.200 -0.017 0.000 1.062 320 S CB 0.966 64.157 63.200 -0.014 0.000 0.865 320 S HN 0.273 nan 8.310 nan 0.000 0.498 321 T N 4.442 119.012 114.554 0.026 0.000 3.026 321 T HA 0.332 3.198 4.350 -2.474 0.000 0.245 321 T C 0.572 175.287 174.700 0.026 0.000 1.004 321 T CA -0.005 62.106 62.100 0.019 0.000 1.069 321 T CB -0.231 68.649 68.868 0.020 0.000 1.005 321 T HN 0.562 nan 8.240 nan 0.000 0.472 322 L N 1.560 122.806 121.223 0.037 0.000 2.448 322 L HA 0.555 3.410 4.340 -2.474 0.000 0.258 322 L C 0.347 177.243 176.870 0.045 0.000 1.104 322 L CA -0.950 53.911 54.840 0.036 0.000 0.800 322 L CB 0.639 42.716 42.059 0.031 0.000 1.241 322 L HN 0.179 nan 8.230 nan 0.000 0.472 323 E N -0.831 119.393 120.200 0.040 0.000 2.283 323 E HA 0.166 3.031 4.350 -2.474 0.000 0.267 323 E C 0.140 176.769 176.600 0.049 0.000 1.045 323 E CA 0.009 56.435 56.400 0.043 0.000 0.884 323 E CB 1.433 31.154 29.700 0.036 0.000 1.106 323 E HN 0.714 nan 8.360 nan 0.000 0.408 324 T N -2.102 112.484 114.554 0.053 0.000 3.015 324 T HA 0.273 3.139 4.350 -2.474 0.000 0.250 324 T C 1.307 176.036 174.700 0.048 0.000 1.057 324 T CA 0.437 62.570 62.100 0.055 0.000 1.066 324 T CB 0.397 69.305 68.868 0.066 0.000 0.959 324 T HN 0.747 nan 8.240 nan 0.000 0.488 325 G N 0.400 109.226 108.800 0.044 0.000 2.259 325 G HA2 -0.212 2.264 3.960 -2.474 0.000 0.217 325 G HA3 -0.212 2.264 3.960 -2.474 0.000 0.217 325 G C 0.323 175.248 174.900 0.041 0.000 1.001 325 G CA -0.232 44.893 45.100 0.042 0.000 0.627 325 G HN 0.731 nan 8.290 nan 0.000 0.501 326 C N 1.276 120.600 119.300 0.040 0.000 2.396 326 C HA 0.940 3.916 4.460 -2.474 0.000 0.359 326 C C 0.973 175.979 174.990 0.027 0.000 1.307 326 C CA 0.646 59.684 59.018 0.034 0.000 2.392 326 C CB 1.009 28.767 27.740 0.031 0.000 2.245 326 C HN 1.147 nan 8.230 nan 0.000 0.615 327 T N -1.976 112.589 114.554 0.019 0.000 2.787 327 T HA 0.361 3.226 4.350 -2.474 0.000 0.297 327 T C -0.004 174.666 174.700 -0.049 0.000 1.221 327 T CA -0.487 61.613 62.100 -0.000 0.000 1.006 327 T CB 1.051 69.939 68.868 0.034 0.000 1.328 327 T HN 0.499 nan 8.240 nan 0.000 0.509 328 E N -0.127 119.986 120.200 -0.145 0.000 2.401 328 E HA -0.014 2.852 4.350 -2.474 0.000 0.199 328 E C 1.267 177.670 176.600 -0.329 0.000 1.023 328 E CA 1.095 57.342 56.400 -0.254 0.000 0.859 328 E CB -0.225 29.257 29.700 -0.362 0.000 0.780 328 E HN 0.587 nan 8.360 nan 0.000 0.523 329 H N -1.193 117.884 119.070 0.011 0.000 2.729 329 H HA 0.403 3.474 4.556 -2.474 0.000 0.263 329 H C 0.201 175.534 175.328 0.008 0.000 0.961 329 H CA 0.097 56.150 56.048 0.008 0.000 1.217 329 H CB 1.182 30.949 29.762 0.009 0.000 1.447 329 H HN 0.100 nan 8.280 nan 0.000 0.496 330 I N 0.559 121.190 120.570 0.102 0.000 2.692 330 I HA 0.194 2.880 4.170 -2.474 0.000 0.293 330 I C -1.132 175.009 176.117 0.041 0.000 1.200 330 I CA -0.757 60.584 61.300 0.067 0.000 1.036 330 I CB 2.181 40.223 38.000 0.069 0.000 1.258 330 I HN 0.024 nan 8.210 nan 0.000 0.421 331 C N 7.772 127.090 119.300 0.030 0.000 2.273 331 C HA 0.544 3.519 4.460 -2.474 0.000 0.328 331 C C 0.703 175.712 174.990 0.032 0.000 1.275 331 C CA -0.459 58.573 59.018 0.025 0.000 1.704 331 C CB 0.278 28.024 27.740 0.010 0.000 2.326 331 C HN 0.847 nan 8.230 nan 0.000 0.517 332 M N 4.975 124.598 119.600 0.039 0.000 2.673 332 M HA 0.209 3.205 4.480 -2.474 0.000 0.334 332 M C 1.777 178.113 176.300 0.060 0.000 1.211 332 M CA -0.013 55.315 55.300 0.047 0.000 0.962 332 M CB 0.235 32.863 32.600 0.047 0.000 1.343 332 M HN 0.974 nan 8.290 nan 0.000 0.511 333 G N 1.069 109.904 108.800 0.058 0.000 2.479 333 G HA2 -0.207 2.269 3.960 -2.474 0.000 0.220 333 G HA3 -0.207 2.269 3.960 -2.474 0.000 0.220 333 G C 1.419 176.390 174.900 0.117 0.000 1.115 333 G CA 1.454 46.601 45.100 0.079 0.000 0.757 333 G HN 0.584 nan 8.290 nan 0.000 0.560 334 S N -0.423 115.340 115.700 0.106 0.000 2.557 334 S HA 0.361 3.346 4.470 -2.474 0.000 0.223 334 S C 0.608 175.287 174.600 0.131 0.000 0.969 334 S CA -0.622 57.657 58.200 0.133 0.000 0.927 334 S CB 0.183 63.444 63.200 0.101 0.000 0.806 334 S HN 0.007 nan 8.310 nan 0.000 0.489 335 I N 2.816 123.452 120.570 0.110 0.000 2.471 335 I HA 0.204 2.890 4.170 -2.474 0.000 0.286 335 I C 1.643 177.834 176.117 0.124 0.000 1.079 335 I CA -0.093 61.263 61.300 0.094 0.000 1.398 335 I CB 0.137 38.177 38.000 0.066 0.000 1.403 335 I HN 0.294 nan 8.210 nan 0.000 0.530 336 M N 5.815 125.491 119.600 0.126 0.000 2.117 336 M HA -0.087 2.909 4.480 -2.474 0.000 0.262 336 M C 0.434 176.767 176.300 0.055 0.000 1.065 336 M CA 1.841 57.234 55.300 0.156 0.000 1.114 336 M CB -0.087 32.589 32.600 0.126 0.000 1.361 336 M HN 0.399 nan 8.290 nan 0.000 0.408 337 L N 0.436 121.657 121.223 -0.004 0.000 2.495 337 L HA 0.371 3.227 4.340 -2.474 0.000 0.248 337 L C -2.166 174.715 176.870 0.018 0.000 1.229 337 L CA -1.640 53.179 54.840 -0.036 0.000 0.942 337 L CB -0.053 41.922 42.059 -0.140 0.000 1.242 337 L HN -0.006 nan 8.230 nan 0.000 0.484 351 K N 0.224 120.651 120.400 0.044 0.000 2.152 351 K HA -0.100 2.735 4.320 -2.474 0.000 0.206 351 K C 1.054 177.698 176.600 0.074 0.000 1.048 351 K CA 1.954 58.275 56.287 0.056 0.000 0.933 351 K CB -0.236 32.283 32.500 0.031 0.000 0.721 351 K HN 0.533 nan 8.250 nan 0.000 0.447 352 D N 0.927 121.362 120.400 0.059 0.000 2.149 352 D HA -0.116 3.039 4.640 -2.474 0.000 0.201 352 D C 1.936 178.285 176.300 0.082 0.000 0.972 352 D CA 1.101 55.143 54.000 0.069 0.000 0.835 352 D CB -0.099 40.728 40.800 0.045 0.000 0.966 352 D HN 0.290 nan 8.370 nan 0.000 0.476 353 Q N -0.230 119.608 119.800 0.064 0.000 2.123 353 Q HA -0.043 2.813 4.340 -2.474 0.000 0.199 353 Q C 2.021 178.059 176.000 0.062 0.000 0.966 353 Q CA 0.447 56.282 55.803 0.054 0.000 0.845 353 Q CB -0.015 28.747 28.738 0.040 0.000 0.907 353 Q HN 0.165 nan 8.270 nan 0.000 0.439 354 L N 0.163 121.436 121.223 0.083 0.000 2.027 354 L HA -0.109 2.747 4.340 -2.474 0.000 0.206 354 L C 2.054 178.975 176.870 0.085 0.000 1.074 354 L CA 1.541 56.439 54.840 0.097 0.000 0.745 354 L CB -0.684 41.452 42.059 0.127 0.000 0.898 354 L HN 0.121 nan 8.230 nan 0.000 0.433 355 F N 1.953 121.890 119.950 -0.021 0.000 2.091 355 F HA -0.127 2.915 4.527 -2.475 0.000 0.299 355 F C -0.532 175.254 175.800 -0.024 0.000 1.103 355 F CA 1.868 59.835 58.000 -0.055 0.000 1.228 355 F CB -1.733 37.235 39.000 -0.053 0.000 0.984 355 F HN 0.203 nan 8.300 nan 0.000 0.477 356 P HA -0.207 nan 4.420 nan 0.000 0.215 356 P C 2.161 179.352 177.300 -0.182 0.000 1.153 356 P CA 1.875 64.851 63.100 -0.206 0.000 0.853 356 P CB -0.275 31.405 31.700 -0.033 0.000 0.788 357 L N -0.390 120.783 121.223 -0.084 0.000 2.017 357 L HA -0.164 2.692 4.340 -2.474 0.000 0.208 357 L C 2.913 179.785 176.870 0.002 0.000 1.073 357 L CA 1.799 56.630 54.840 -0.015 0.000 0.745 357 L CB -1.405 40.668 42.059 0.024 0.000 0.894 357 L HN -0.046 nan 8.230 nan 0.000 0.432 358 A N 0.113 122.887 122.820 -0.077 0.000 1.877 358 A HA -0.267 2.568 4.320 -2.474 0.000 0.216 358 A C 2.415 179.938 177.584 -0.101 0.000 1.186 358 A CA 2.089 54.087 52.037 -0.066 0.000 0.620 358 A CB -0.504 18.265 19.000 -0.386 0.000 0.822 358 A HN 0.341 nan 8.150 nan 0.000 0.443 359 K N -0.233 119.929 120.400 -0.398 0.000 2.032 359 K HA -0.229 2.606 4.320 -2.474 0.000 0.209 359 K C 2.135 178.692 176.600 -0.072 0.000 1.048 359 K CA 1.737 57.819 56.287 -0.341 0.000 0.927 359 K CB -0.220 31.913 32.500 -0.612 0.000 0.712 359 K HN 0.639 nan 8.250 nan 0.000 0.441 360 E N -0.262 119.916 120.200 -0.037 0.000 2.070 360 E HA -0.244 2.621 4.350 -2.474 0.000 0.197 360 E C 1.908 178.585 176.600 0.130 0.000 1.004 360 E CA 1.416 57.848 56.400 0.052 0.000 0.805 360 E CB -0.237 29.494 29.700 0.053 0.000 0.744 360 E HN 0.363 nan 8.360 nan 0.000 0.451 361 F N 1.424 121.393 119.950 0.032 0.000 2.060 361 F HA -0.135 2.909 4.527 -2.473 0.000 0.295 361 F C 2.084 177.952 175.800 0.112 0.000 1.120 361 F CA 1.476 59.528 58.000 0.086 0.000 1.205 361 F CB -0.506 38.556 39.000 0.102 0.000 0.986 361 F HN -0.013 nan 8.300 nan 0.000 0.470 362 L N 0.102 121.306 121.223 -0.031 0.000 2.081 362 L HA -0.268 2.588 4.340 -2.474 0.000 0.212 362 L C 2.180 179.037 176.870 -0.022 0.000 1.080 362 L CA 1.557 56.386 54.840 -0.019 0.000 0.754 362 L CB -0.983 41.184 42.059 0.180 0.000 0.893 362 L HN 0.145 nan 8.230 nan 0.000 0.433 363 D N -0.221 120.206 120.400 0.045 0.000 2.117 363 D HA -0.187 2.968 4.640 -2.474 0.000 0.197 363 D C 2.363 178.706 176.300 0.071 0.000 0.987 363 D CA 1.174 55.265 54.000 0.152 0.000 0.829 363 D CB -0.162 40.819 40.800 0.301 0.000 0.961 363 D HN 0.439 nan 8.370 nan 0.000 0.460 364 Q N -0.704 119.064 119.800 -0.054 0.000 2.050 364 Q HA -0.189 2.667 4.340 -2.474 0.000 0.202 364 Q C 2.134 177.939 176.000 -0.326 0.000 0.980 364 Q CA 1.076 56.811 55.803 -0.113 0.000 0.840 364 Q CB -0.348 28.376 28.738 -0.024 0.000 0.898 364 Q HN 0.364 nan 8.270 nan 0.000 0.424 365 Y N 0.490 120.320 120.300 -0.783 0.000 2.081 365 Y HA -0.323 2.743 4.550 -2.473 0.000 0.280 365 Y C 1.856 177.281 175.900 -0.791 0.000 1.163 365 Y CA 1.672 59.054 58.100 -1.196 0.000 1.135 365 Y CB -0.599 37.059 38.460 -1.336 0.000 0.970 365 Y HN 0.080 nan 8.280 nan 0.000 0.498 366 Y N -0.802 119.082 120.300 -0.693 0.000 2.293 366 Y HA -0.191 2.874 4.550 -2.474 0.000 0.291 366 Y C 3.070 178.739 175.900 -0.386 0.000 1.137 366 Y CA 1.701 59.409 58.100 -0.653 0.000 1.202 366 Y CB -0.737 37.251 38.460 -0.788 0.000 0.990 366 Y HN 0.229 nan 8.280 nan 0.000 0.537 367 S N -0.536 115.107 115.700 -0.095 0.000 2.368 367 S HA -0.193 2.793 4.470 -2.474 0.000 0.224 367 S C 2.360 176.860 174.600 -0.167 0.000 1.029 367 S CA 1.447 59.622 58.200 -0.042 0.000 0.988 367 S CB -0.632 62.500 63.200 -0.113 0.000 0.838 367 S HN 0.592 nan 8.310 nan 0.000 0.462 368 S N 2.221 117.753 115.700 -0.280 0.000 2.399 368 S HA -0.066 2.920 4.470 -2.474 0.000 0.231 368 S C 1.737 176.182 174.600 -0.258 0.000 1.022 368 S CA 1.154 59.222 58.200 -0.221 0.000 0.983 368 S CB -1.019 62.059 63.200 -0.204 0.000 0.803 368 S HN 0.817 nan 8.310 nan 0.000 0.480 369 I N -2.182 118.118 120.570 -0.450 0.000 3.810 369 I HA 0.388 3.074 4.170 -2.474 0.000 0.322 369 I C 0.082 176.073 176.117 -0.209 0.000 1.288 369 I CA -0.398 60.677 61.300 -0.375 0.000 1.143 369 I CB -0.607 37.025 38.000 -0.613 0.000 1.012 369 I HN 0.047 nan 8.210 nan 0.000 0.423 370 K N 1.683 121.998 120.400 -0.141 0.000 3.117 370 K HA -0.163 2.673 4.320 -2.474 0.000 0.269 370 K C 0.206 176.803 176.600 -0.006 0.000 1.098 370 K CA 0.623 56.879 56.287 -0.052 0.000 0.785 370 K CB -1.405 31.069 32.500 -0.043 0.000 1.242 370 K HN 0.578 nan 8.250 nan 0.000 0.491 371 R N 0.264 120.775 120.500 0.018 0.000 2.668 371 R HA 0.149 3.004 4.340 -2.474 0.000 0.435 371 R C -0.472 175.922 176.300 0.157 0.000 1.059 371 R CA -0.464 55.693 56.100 0.096 0.000 1.073 371 R CB 0.291 30.673 30.300 0.136 0.000 1.401 371 R HN 0.096 nan 8.270 nan 0.000 0.590 372 F N 1.076 121.038 119.950 0.020 0.000 2.578 372 F HA 0.180 3.222 4.527 -2.475 0.000 0.381 372 F C 1.420 177.324 175.800 0.173 0.000 1.069 372 F CA 1.517 59.565 58.000 0.080 0.000 1.231 372 F CB 0.796 39.806 39.000 0.017 0.000 1.086 372 F HN 0.483 nan 8.300 nan 0.000 0.564 373 G N 3.498 112.161 108.800 -0.228 0.000 2.153 373 G HA2 -0.278 2.198 3.960 -2.474 0.000 0.252 373 G HA3 -0.278 2.198 3.960 -2.474 0.000 0.252 373 G C 0.241 175.044 174.900 -0.162 0.000 0.994 373 G CA 0.410 45.310 45.100 -0.335 0.000 0.698 373 G HN 1.130 nan 8.290 nan 0.000 0.521 374 S N -1.225 114.430 115.700 -0.074 0.000 2.681 374 S HA 0.585 3.570 4.470 -2.474 0.000 0.270 374 S C 1.412 175.948 174.600 -0.107 0.000 1.209 374 S CA 0.363 58.533 58.200 -0.050 0.000 0.988 374 S CB 1.840 65.051 63.200 0.018 0.000 1.006 374 S HN 0.371 nan 8.310 nan 0.000 0.558 375 K N 0.347 120.704 120.400 -0.072 0.000 2.026 375 K HA -0.094 2.741 4.320 -2.474 0.000 0.208 375 K C 2.331 178.876 176.600 -0.091 0.000 1.048 375 K CA 1.262 57.499 56.287 -0.084 0.000 0.929 375 K CB -0.959 31.512 32.500 -0.047 0.000 0.713 375 K HN 0.753 nan 8.250 nan 0.000 0.439 376 A N 0.853 123.649 122.820 -0.040 0.000 1.892 376 A HA -0.277 2.559 4.320 -2.474 0.000 0.218 376 A C 2.052 179.515 177.584 -0.201 0.000 1.188 376 A CA 2.036 54.072 52.037 -0.000 0.000 0.631 376 A CB -1.086 18.004 19.000 0.149 0.000 0.822 376 A HN 0.657 nan 8.150 nan 0.000 0.447 377 H N -1.449 117.260 119.070 -0.601 0.000 2.270 377 H HA -0.140 2.931 4.556 -2.474 0.000 0.299 377 H C 2.133 177.077 175.328 -0.641 0.000 1.077 377 H CA 1.560 56.886 56.048 -1.204 0.000 1.294 377 H CB -0.097 29.108 29.762 -0.927 0.000 1.371 377 H HN 0.339 nan 8.280 nan 0.000 0.491 378 M N 1.041 120.365 119.600 -0.460 0.000 2.108 378 M HA -0.166 2.830 4.480 -2.474 0.000 0.261 378 M C 1.742 177.914 176.300 -0.214 0.000 1.066 378 M CA 1.211 56.280 55.300 -0.385 0.000 1.107 378 M CB -0.937 31.489 32.600 -0.290 0.000 1.356 378 M HN 0.346 nan 8.290 nan 0.000 0.406 379 D N 0.037 120.343 120.400 -0.157 0.000 2.120 379 D HA -0.200 2.956 4.640 -2.474 0.000 0.191 379 D C 1.987 178.260 176.300 -0.045 0.000 0.994 379 D CA 1.792 55.745 54.000 -0.079 0.000 0.838 379 D CB -0.443 40.332 40.800 -0.042 0.000 0.976 379 D HN 0.248 nan 8.370 nan 0.000 0.447 380 R N 0.398 120.881 120.500 -0.028 0.000 2.119 380 R HA -0.175 2.680 4.340 -2.474 0.000 0.246 380 R C 2.208 178.537 176.300 0.049 0.000 1.146 380 R CA 1.143 57.277 56.100 0.057 0.000 0.962 380 R CB -0.940 29.459 30.300 0.166 0.000 0.863 380 R HN 0.155 nan 8.270 nan 0.000 0.442 381 L N 0.790 122.009 121.223 -0.006 0.000 2.012 381 L HA -0.152 2.703 4.340 -2.474 0.000 0.210 381 L C 2.307 179.224 176.870 0.079 0.000 1.073 381 L CA 2.347 57.210 54.840 0.039 0.000 0.748 381 L CB -0.778 41.243 42.059 -0.064 0.000 0.891 381 L HN 0.381 nan 8.230 nan 0.000 0.431 382 E N -0.287 119.912 120.200 -0.000 0.000 2.047 382 E HA -0.267 2.599 4.350 -2.474 0.000 0.191 382 E C 2.146 178.738 176.600 -0.012 0.000 0.987 382 E CA 1.672 58.058 56.400 -0.024 0.000 0.799 382 E CB -0.249 29.420 29.700 -0.052 0.000 0.752 382 E HN 0.589 nan 8.360 nan 0.000 0.449 383 E N -0.351 119.854 120.200 0.009 0.000 2.058 383 E HA -0.181 2.684 4.350 -2.474 0.000 0.194 383 E C 2.009 178.630 176.600 0.036 0.000 0.997 383 E CA 1.776 58.190 56.400 0.024 0.000 0.801 383 E CB -0.063 29.665 29.700 0.046 0.000 0.746 383 E HN 0.208 nan 8.360 nan 0.000 0.450 384 V N 2.255 122.200 119.914 0.051 0.000 2.343 384 V HA -0.268 2.367 4.120 -2.474 0.000 0.247 384 V C 2.547 178.645 176.094 0.007 0.000 1.051 384 V CA 1.909 64.218 62.300 0.014 0.000 1.036 384 V CB -0.896 30.872 31.823 -0.091 0.000 0.654 384 V HN 0.441 nan 8.190 nan 0.000 0.451 385 N N 0.774 119.503 118.700 0.048 0.000 2.043 385 N HA -0.223 3.033 4.740 -2.474 0.000 0.193 385 N C 1.891 177.316 175.510 -0.141 0.000 1.037 385 N CA 1.924 54.896 53.050 -0.130 0.000 0.851 385 N CB -0.116 38.163 38.487 -0.347 0.000 1.027 385 N HN 0.507 nan 8.380 nan 0.000 0.422 386 K N 0.605 120.952 120.400 -0.088 0.000 2.026 386 K HA -0.159 2.676 4.320 -2.474 0.000 0.208 386 K C 2.020 178.605 176.600 -0.026 0.000 1.048 386 K CA 1.251 57.499 56.287 -0.064 0.000 0.929 386 K CB -0.214 32.261 32.500 -0.041 0.000 0.713 386 K HN 0.368 nan 8.250 nan 0.000 0.439 387 E N 1.180 121.386 120.200 0.009 0.000 2.118 387 E HA -0.198 2.667 4.350 -2.474 0.000 0.195 387 E C 1.948 178.582 176.600 0.056 0.000 0.992 387 E CA 1.043 57.471 56.400 0.048 0.000 0.804 387 E CB 0.004 29.763 29.700 0.097 0.000 0.741 387 E HN 0.253 nan 8.360 nan 0.000 0.458 388 I N 0.857 121.452 120.570 0.043 0.000 2.163 388 I HA -0.217 2.469 4.170 -2.474 0.000 0.240 388 I C 2.682 178.810 176.117 0.019 0.000 1.081 388 I CA 0.920 62.253 61.300 0.056 0.000 1.353 388 I CB -0.390 37.642 38.000 0.053 0.000 1.054 388 I HN 0.153 nan 8.210 nan 0.000 0.407 389 E N 0.660 120.843 120.200 -0.029 0.000 2.130 389 E HA -0.244 2.621 4.350 -2.474 0.000 0.196 389 E C 2.230 178.819 176.600 -0.017 0.000 0.998 389 E CA 1.782 58.157 56.400 -0.042 0.000 0.806 389 E CB -0.130 29.522 29.700 -0.081 0.000 0.738 389 E HN 0.344 nan 8.360 nan 0.000 0.459 390 S N -0.849 114.846 115.700 -0.008 0.000 2.325 390 S HA -0.081 2.904 4.470 -2.474 0.000 0.214 390 S C 2.035 176.643 174.600 0.013 0.000 1.031 390 S CA 2.056 60.257 58.200 0.001 0.000 0.972 390 S CB -0.397 62.806 63.200 0.003 0.000 0.908 390 S HN 0.463 nan 8.310 nan 0.000 0.453 391 T N -0.607 113.964 114.554 0.027 0.000 3.088 391 T HA 0.135 3.000 4.350 -2.474 0.000 0.259 391 T C 1.168 175.889 174.700 0.034 0.000 1.122 391 T CA 1.275 63.394 62.100 0.032 0.000 1.095 391 T CB -0.283 68.612 68.868 0.046 0.000 0.930 391 T HN 1.251 nan 8.240 nan 0.000 0.508 392 S N -1.278 114.447 115.700 0.042 0.000 3.171 392 S HA -0.179 2.807 4.470 -2.474 0.000 0.279 392 S C 0.236 174.879 174.600 0.072 0.000 1.294 392 S CA 1.269 59.496 58.200 0.044 0.000 1.077 392 S CB -2.671 60.544 63.200 0.026 0.000 1.298 392 S HN 1.218 nan 8.310 nan 0.000 0.666 393 T N -0.516 114.103 114.554 0.108 0.000 2.658 393 T HA 0.621 3.486 4.350 -2.474 0.000 0.306 393 T C -1.684 173.187 174.700 0.286 0.000 1.544 393 T CA 0.060 62.263 62.100 0.172 0.000 0.991 393 T CB 0.898 69.801 68.868 0.057 0.000 1.774 393 T HN 1.651 nan 8.240 nan 0.000 0.479 394 Y N -0.678 119.628 120.300 0.010 0.000 2.725 394 Y HA 0.815 3.882 4.550 -2.472 0.000 0.333 394 Y C -1.742 174.172 175.900 0.022 0.000 1.242 394 Y CA -1.258 56.858 58.100 0.028 0.000 1.059 394 Y CB 1.002 39.497 38.460 0.057 0.000 1.306 394 Y HN 0.465 nan 8.280 nan 0.000 0.454 395 Q N 2.192 121.991 119.800 -0.002 0.000 2.353 395 Q HA 0.499 3.354 4.340 -2.474 0.000 0.268 395 Q C -1.065 174.924 176.000 -0.018 0.000 1.045 395 Q CA -0.833 54.916 55.803 -0.091 0.000 0.811 395 Q CB 3.125 31.864 28.738 0.002 0.000 1.305 395 Q HN 0.768 nan 8.270 nan 0.000 0.447 396 L N 1.600 122.779 121.223 -0.073 0.000 2.436 396 L HA 0.299 3.155 4.340 -2.474 0.000 0.265 396 L C 0.803 177.686 176.870 0.021 0.000 1.168 396 L CA -0.608 54.242 54.840 0.017 0.000 0.815 396 L CB 0.287 42.331 42.059 -0.025 0.000 1.109 396 L HN 0.204 nan 8.230 nan 0.000 0.462 397 K N 1.156 121.571 120.400 0.025 0.000 2.180 397 K HA 0.050 2.885 4.320 -2.474 0.000 0.251 397 K C 0.527 177.104 176.600 -0.037 0.000 1.014 397 K CA -0.321 55.965 56.287 -0.001 0.000 0.913 397 K CB 0.634 33.125 32.500 -0.014 0.000 1.008 397 K HN 0.458 nan 8.250 nan 0.000 0.490 398 D N 0.647 121.029 120.400 -0.031 0.000 2.123 398 D HA -0.151 3.004 4.640 -2.474 0.000 0.196 398 D C 1.658 177.930 176.300 -0.047 0.000 0.992 398 D CA 2.011 55.985 54.000 -0.043 0.000 0.833 398 D CB -0.262 40.521 40.800 -0.028 0.000 0.954 398 D HN 0.725 nan 8.370 nan 0.000 0.455 399 T N -0.617 113.910 114.554 -0.046 0.000 2.720 399 T HA -0.190 2.676 4.350 -2.474 0.000 0.268 399 T C 1.803 176.433 174.700 -0.116 0.000 1.037 399 T CA 1.326 63.404 62.100 -0.036 0.000 1.144 399 T CB -0.423 68.444 68.868 -0.002 0.000 0.864 399 T HN 0.242 nan 8.240 nan 0.000 0.444 400 E N 0.746 120.794 120.200 -0.253 0.000 2.107 400 E HA 0.064 2.929 4.350 -2.474 0.000 0.191 400 E C 2.089 178.738 176.600 0.082 0.000 0.982 400 E CA 0.685 56.971 56.400 -0.189 0.000 0.809 400 E CB -0.267 29.376 29.700 -0.096 0.000 0.756 400 E HN 0.305 nan 8.360 nan 0.000 0.459 401 L N 1.114 122.317 121.223 -0.033 0.000 2.017 401 L HA -0.158 2.698 4.340 -2.474 0.000 0.208 401 L C 2.045 178.872 176.870 -0.071 0.000 1.073 401 L CA 1.594 56.364 54.840 -0.117 0.000 0.745 401 L CB -0.226 41.724 42.059 -0.183 0.000 0.894 401 L HN 0.108 nan 8.230 nan 0.000 0.432 402 I N -1.690 118.870 120.570 -0.018 0.000 2.226 402 I HA -0.342 2.344 4.170 -2.474 0.000 0.245 402 I C 2.387 178.588 176.117 0.140 0.000 1.100 402 I CA 1.683 62.994 61.300 0.019 0.000 1.374 402 I CB -0.473 37.540 38.000 0.021 0.000 1.057 402 I HN 0.370 nan 8.210 nan 0.000 0.413 403 Y N 1.610 121.977 120.300 0.112 0.000 2.181 403 Y HA -0.162 2.903 4.550 -2.474 0.000 0.288 403 Y C 2.379 178.461 175.900 0.304 0.000 1.146 403 Y CA 1.637 59.885 58.100 0.248 0.000 1.164 403 Y CB -0.713 37.890 38.460 0.237 0.000 0.982 403 Y HN 0.069 nan 8.280 nan 0.000 0.515 404 G N -0.118 108.855 108.800 0.288 0.000 2.418 404 G HA2 -0.245 2.231 3.960 -2.474 0.000 0.217 404 G HA3 -0.245 2.231 3.960 -2.474 0.000 0.217 404 G C 1.802 176.659 174.900 -0.071 0.000 1.158 404 G CA 0.936 46.088 45.100 0.086 0.000 0.771 404 G HN 0.602 nan 8.290 nan 0.000 0.545 405 A N 0.791 123.562 122.820 -0.081 0.000 1.902 405 A HA 0.018 2.853 4.320 -2.474 0.000 0.217 405 A C 2.303 179.926 177.584 0.065 0.000 1.181 405 A CA 1.956 53.937 52.037 -0.093 0.000 0.623 405 A CB -0.354 18.591 19.000 -0.092 0.000 0.818 405 A HN 0.365 nan 8.150 nan 0.000 0.443 406 K N -1.370 119.115 120.400 0.141 0.000 2.057 406 K HA -0.168 2.667 4.320 -2.474 0.000 0.207 406 K C 1.960 178.682 176.600 0.203 0.000 1.049 406 K CA 1.758 58.218 56.287 0.288 0.000 0.931 406 K CB -0.306 32.384 32.500 0.315 0.000 0.714 406 K HN 0.625 nan 8.250 nan 0.000 0.440 407 H N -0.185 118.838 119.070 -0.079 0.000 2.462 407 H HA 0.036 3.107 4.556 -2.475 0.000 0.292 407 H C 1.809 177.035 175.328 -0.170 0.000 1.049 407 H CA 1.123 57.016 56.048 -0.258 0.000 1.334 407 H CB -0.043 29.445 29.762 -0.457 0.000 1.404 407 H HN 0.258 nan 8.280 nan 0.000 0.544 408 A N 0.186 122.963 122.820 -0.072 0.000 1.933 408 A HA -0.189 2.646 4.320 -2.474 0.000 0.218 408 A C 2.021 179.676 177.584 0.117 0.000 1.175 408 A CA 1.370 53.280 52.037 -0.211 0.000 0.628 408 A CB -0.823 17.707 19.000 -0.782 0.000 0.814 408 A HN 0.598 nan 8.150 nan 0.000 0.444 409 W N 0.840 122.178 121.300 0.063 0.000 2.407 409 W HA -0.050 3.127 4.660 -2.470 0.000 0.305 409 W C 2.272 178.748 176.519 -0.072 0.000 1.196 409 W CA 1.272 58.658 57.345 0.068 0.000 1.311 409 W CB -0.686 28.793 29.460 0.032 0.000 1.135 409 W HN 0.338 nan 8.180 nan 0.000 0.514 410 R N 0.332 120.756 120.500 -0.127 0.000 2.117 410 R HA -0.193 2.662 4.340 -2.474 0.000 0.243 410 R C 1.452 177.562 176.300 -0.317 0.000 1.143 410 R CA 1.838 57.603 56.100 -0.558 0.000 0.968 410 R CB -0.470 29.095 30.300 -1.225 0.000 0.863 410 R HN 0.120 nan 8.270 nan 0.000 0.444 411 N N 0.035 118.630 118.700 -0.175 0.000 2.398 411 N HA 0.027 3.283 4.740 -2.474 0.000 0.188 411 N C -0.393 175.082 175.510 -0.059 0.000 1.122 411 N CA 0.509 53.487 53.050 -0.120 0.000 0.866 411 N CB 0.618 39.051 38.487 -0.090 0.000 0.970 411 N HN 0.128 nan 8.380 nan 0.000 0.462 412 A N 1.265 124.100 122.820 0.025 0.000 2.541 412 A HA 0.150 2.985 4.320 -2.474 0.000 0.293 412 A C 1.443 179.012 177.584 -0.025 0.000 1.307 412 A CA -0.183 51.868 52.037 0.023 0.000 0.978 412 A CB -0.261 18.795 19.000 0.093 0.000 1.111 412 A HN 0.280 nan 8.150 nan 0.000 0.535 413 S N 2.630 118.277 115.700 -0.088 0.000 2.469 413 S HA -0.167 2.818 4.470 -2.474 0.000 0.238 413 S C 1.442 175.990 174.600 -0.087 0.000 0.998 413 S CA 1.180 59.327 58.200 -0.089 0.000 0.957 413 S CB -0.206 62.910 63.200 -0.141 0.000 0.764 413 S HN 0.758 nan 8.310 nan 0.000 0.514 414 R N -0.394 120.018 120.500 -0.147 0.000 2.317 414 R HA 0.272 3.127 4.340 -2.474 0.000 0.208 414 R C 0.081 176.379 176.300 -0.003 0.000 0.914 414 R CA -0.016 56.004 56.100 -0.134 0.000 1.060 414 R CB -0.057 29.925 30.300 -0.529 0.000 1.015 414 R HN 0.434 nan 8.270 nan 0.000 0.498 415 C N 0.427 119.717 119.300 -0.016 0.000 2.273 415 C HA 0.244 3.220 4.460 -2.474 0.000 0.328 415 C C 1.836 176.806 174.990 -0.034 0.000 1.275 415 C CA -0.687 58.352 59.018 0.035 0.000 1.704 415 C CB 0.733 28.553 27.740 0.134 0.000 2.326 415 C HN 0.266 nan 8.230 nan 0.000 0.517 416 V N 5.834 125.689 119.914 -0.099 0.000 3.306 416 V HA 0.208 2.844 4.120 -2.474 0.000 0.264 416 V C 1.760 177.927 176.094 0.122 0.000 1.149 416 V CA 2.068 64.236 62.300 -0.219 0.000 1.143 416 V CB -0.091 31.605 31.823 -0.212 0.000 0.767 416 V HN 1.076 nan 8.190 nan 0.000 0.476 417 G N -0.669 108.211 108.800 0.134 0.000 3.448 417 G HA2 0.065 2.541 3.960 -2.474 0.000 0.261 417 G HA3 0.065 2.541 3.960 -2.474 0.000 0.261 417 G C 1.184 176.122 174.900 0.065 0.000 1.173 417 G CA -0.364 44.822 45.100 0.142 0.000 0.835 417 G HN 0.421 nan 8.290 nan 0.000 0.534 418 R N -0.190 120.284 120.500 -0.045 0.000 2.328 418 R HA 0.142 2.998 4.340 -2.474 0.000 0.207 418 R C 1.977 177.765 176.300 -0.853 0.000 1.056 418 R CA 0.092 55.880 56.100 -0.520 0.000 1.016 418 R CB -0.122 29.980 30.300 -0.330 0.000 0.872 418 R HN 0.456 nan 8.270 nan 0.000 0.471 419 I N 0.901 121.074 120.570 -0.662 0.000 2.700 419 I HA -0.236 2.449 4.170 -2.474 0.000 0.261 419 I C 1.112 177.060 176.117 -0.281 0.000 1.219 419 I CA 1.269 62.290 61.300 -0.466 0.000 1.463 419 I CB 0.185 38.126 38.000 -0.099 0.000 1.092 419 I HN 0.202 nan 8.210 nan 0.000 0.452 420 Q N 0.463 120.048 119.800 -0.359 0.000 2.280 420 Q HA -0.061 2.794 4.340 -2.474 0.000 0.201 420 Q C 1.512 177.034 176.000 -0.797 0.000 0.890 420 Q CA 0.112 55.705 55.803 -0.349 0.000 0.947 420 Q CB -0.100 28.621 28.738 -0.028 0.000 1.081 420 Q HN 0.764 nan 8.270 nan 0.000 0.502 421 W N 1.311 121.884 121.300 -1.211 0.000 2.305 421 W HA -0.238 2.937 4.660 -2.475 0.000 0.308 421 W C 1.382 177.562 176.519 -0.565 0.000 1.226 421 W CA 1.661 58.150 57.345 -1.427 0.000 1.253 421 W CB -1.338 27.454 29.460 -1.114 0.000 1.146 421 W HN 0.169 nan 8.180 nan 0.000 0.507 422 S N 0.819 115.486 115.700 -1.721 0.000 2.515 422 S HA -0.050 2.935 4.470 -2.474 0.000 0.231 422 S C 1.450 175.710 174.600 -0.566 0.000 0.987 422 S CA 0.879 58.241 58.200 -1.397 0.000 0.936 422 S CB -0.493 61.750 63.200 -1.595 0.000 0.766 422 S HN 0.391 nan 8.310 nan 0.000 0.528 423 K N 0.593 120.769 120.400 -0.372 0.000 2.417 423 K HA 0.291 3.126 4.320 -2.474 0.000 0.196 423 K C -0.057 176.558 176.600 0.025 0.000 1.023 423 K CA -0.369 55.841 56.287 -0.127 0.000 1.122 423 K CB -0.071 32.395 32.500 -0.057 0.000 0.850 423 K HN 0.320 nan 8.250 nan 0.000 0.521 424 L N 2.191 123.478 121.223 0.107 0.000 2.540 424 L HA -0.047 2.809 4.340 -2.474 0.000 0.276 424 L C -0.023 176.827 176.870 -0.033 0.000 1.212 424 L CA 0.470 55.409 54.840 0.164 0.000 0.893 424 L CB 0.391 42.630 42.059 0.299 0.000 1.138 424 L HN 0.029 nan 8.230 nan 0.000 0.491 425 Q N 3.642 123.365 119.800 -0.129 0.000 2.274 425 Q HA 0.481 3.337 4.340 -2.474 0.000 0.256 425 Q C -1.429 174.225 176.000 -0.577 0.000 0.927 425 Q CA -0.286 55.289 55.803 -0.379 0.000 0.939 425 Q CB 1.260 29.699 28.738 -0.499 0.000 1.201 425 Q HN 0.535 nan 8.270 nan 0.000 0.426 426 V N 5.710 125.289 119.914 -0.558 0.000 2.370 426 V HA 0.440 3.076 4.120 -2.474 0.000 0.283 426 V C -0.841 174.905 176.094 -0.580 0.000 1.023 426 V CA -0.599 61.418 62.300 -0.473 0.000 0.857 426 V CB 0.652 32.324 31.823 -0.252 0.000 0.985 426 V HN 0.651 nan 8.190 nan 0.000 0.443 427 F N 2.586 122.402 119.950 -0.224 0.000 2.361 427 F HA 0.376 3.422 4.527 -2.467 0.000 0.364 427 F C 0.479 176.109 175.800 -0.283 0.000 1.120 427 F CA -1.205 56.662 58.000 -0.220 0.000 1.102 427 F CB 1.059 39.942 39.000 -0.195 0.000 1.183 427 F HN 0.439 nan 8.300 nan 0.000 0.476 428 D N 3.311 123.673 120.400 -0.064 0.000 2.374 428 D HA 0.322 3.477 4.640 -2.474 0.000 0.240 428 D C 0.270 176.394 176.300 -0.294 0.000 1.229 428 D CA 0.138 54.026 54.000 -0.187 0.000 0.895 428 D CB 0.989 41.720 40.800 -0.114 0.000 1.046 428 D HN 0.602 nan 8.370 nan 0.000 0.498 429 A N 4.633 127.093 122.820 -0.600 0.000 2.610 429 A HA 0.150 2.986 4.320 -2.474 0.000 0.286 429 A C 1.664 178.955 177.584 -0.489 0.000 1.306 429 A CA -0.389 51.045 52.037 -1.004 0.000 0.942 429 A CB -0.044 17.849 19.000 -1.845 0.000 1.112 429 A HN 0.536 nan 8.150 nan 0.000 0.527 430 R N 0.473 120.806 120.500 -0.278 0.000 2.328 430 R HA -0.095 2.760 4.340 -2.474 0.000 0.207 430 R C 0.663 176.919 176.300 -0.074 0.000 1.056 430 R CA 1.255 57.264 56.100 -0.152 0.000 1.016 430 R CB 0.047 30.299 30.300 -0.081 0.000 0.872 430 R HN 0.693 nan 8.270 nan 0.000 0.471 431 D N -0.972 119.414 120.400 -0.022 0.000 2.339 431 D HA -0.049 3.106 4.640 -2.474 0.000 0.217 431 D C 0.413 176.800 176.300 0.146 0.000 1.050 431 D CA -0.289 53.753 54.000 0.071 0.000 0.856 431 D CB -0.471 40.390 40.800 0.102 0.000 0.922 431 D HN -0.023 nan 8.370 nan 0.000 0.518 432 C N 1.114 120.505 119.300 0.152 0.000 2.676 432 C HA 0.449 3.425 4.460 -2.474 0.000 0.416 432 C C 1.817 177.017 174.990 0.351 0.000 1.299 432 C CA 0.902 60.103 59.018 0.305 0.000 2.048 432 C CB 0.138 28.114 27.740 0.392 0.000 2.713 432 C HN 0.594 nan 8.230 nan 0.000 0.624 433 T N -0.224 114.556 114.554 0.376 0.000 3.028 433 T HA 0.256 3.121 4.350 -2.474 0.000 0.262 433 T C 0.257 175.093 174.700 0.227 0.000 0.916 433 T CA 0.610 62.923 62.100 0.355 0.000 0.873 433 T CB -0.188 68.813 68.868 0.222 0.000 1.232 433 T HN 0.908 nan 8.240 nan 0.000 0.529 434 T N -1.695 112.987 114.554 0.213 0.000 2.864 434 T HA 0.821 3.686 4.350 -2.474 0.000 0.289 434 T C 1.402 176.170 174.700 0.113 0.000 1.082 434 T CA -0.182 61.994 62.100 0.126 0.000 1.009 434 T CB 1.406 70.366 68.868 0.153 0.000 1.234 434 T HN 0.110 nan 8.240 nan 0.000 0.526 435 A N -0.133 122.742 122.820 0.093 0.000 1.930 435 A HA 0.011 2.847 4.320 -2.474 0.000 0.217 435 A C 1.991 179.567 177.584 -0.013 0.000 1.175 435 A CA 1.626 53.703 52.037 0.067 0.000 0.627 435 A CB -1.415 17.681 19.000 0.160 0.000 0.815 435 A HN 0.989 nan 8.150 nan 0.000 0.443 436 H N -0.697 118.441 119.070 0.114 0.000 2.389 436 H HA 0.012 5.318 4.556 1.249 0.000 0.299 436 H C 2.355 177.699 175.328 0.027 0.000 1.081 436 H CA 1.467 57.533 56.048 0.031 0.000 1.345 436 H CB -0.229 29.632 29.762 0.165 0.000 1.393 436 H HN 0.480 nan 8.280 nan 0.000 0.520 437 G N -0.050 108.875 108.800 0.208 0.000 2.418 437 G HA2 -0.259 2.217 3.960 -2.474 0.000 0.217 437 G HA3 -0.259 2.217 3.960 -2.474 0.000 0.217 437 G C 1.594 176.654 174.900 0.267 0.000 1.158 437 G CA 0.949 46.179 45.100 0.218 0.000 0.771 437 G HN 0.300 nan 8.290 nan 0.000 0.545 438 M N -0.627 119.068 119.600 0.158 0.000 2.175 438 M HA 0.122 3.118 4.480 -2.474 0.000 0.264 438 M C 2.258 178.594 176.300 0.060 0.000 1.063 438 M CA 0.927 56.279 55.300 0.087 0.000 1.119 438 M CB -0.288 32.129 32.600 -0.305 0.000 1.377 438 M HN 0.295 nan 8.290 nan 0.000 0.415 439 F N 1.387 121.136 119.950 -0.334 0.000 2.134 439 F HA -0.277 2.854 4.527 -2.328 0.000 0.299 439 F C 2.094 177.777 175.800 -0.195 0.000 1.097 439 F CA 1.917 59.628 58.000 -0.482 0.000 1.264 439 F CB -0.253 38.021 39.000 -1.210 0.000 1.001 439 F HN 0.167 nan 8.300 nan 0.000 0.479 440 N N -0.320 118.245 118.700 -0.224 0.000 2.058 440 N HA -0.259 2.997 4.740 -2.474 0.000 0.191 440 N C 1.846 177.210 175.510 -0.242 0.000 1.037 440 N CA 2.119 55.008 53.050 -0.268 0.000 0.848 440 N CB -0.846 37.563 38.487 -0.130 0.000 1.021 440 N HN 0.484 nan 8.380 nan 0.000 0.422 441 Y N 0.403 120.659 120.300 -0.073 0.000 2.165 441 Y HA -0.067 2.993 4.550 -2.482 0.000 0.286 441 Y C 2.218 178.063 175.900 -0.092 0.000 1.155 441 Y CA 1.143 59.208 58.100 -0.058 0.000 1.164 441 Y CB -0.074 38.449 38.460 0.105 0.000 0.978 441 Y HN 0.133 nan 8.280 nan 0.000 0.513 442 I N -1.632 118.997 120.570 0.098 0.000 2.252 442 I HA -0.344 2.342 4.170 -2.474 0.000 0.245 442 I C 2.300 178.333 176.117 -0.141 0.000 1.102 442 I CA 0.833 62.128 61.300 -0.007 0.000 1.385 442 I CB -0.473 37.510 38.000 -0.030 0.000 1.064 442 I HN 0.313 nan 8.210 nan 0.000 0.414 443 C N 0.879 119.973 119.300 -0.345 0.000 2.413 443 C HA -0.155 2.821 4.460 -2.474 0.000 0.276 443 C C 2.606 177.487 174.990 -0.180 0.000 1.248 443 C CA 0.960 59.773 59.018 -0.342 0.000 1.742 443 C CB -1.427 25.986 27.740 -0.546 0.000 2.017 443 C HN 0.552 nan 8.230 nan 0.000 0.481 444 N N -0.198 118.382 118.700 -0.199 0.000 2.166 444 N HA -0.137 3.119 4.740 -2.474 0.000 0.186 444 N C 1.435 176.852 175.510 -0.155 0.000 1.019 444 N CA 1.417 54.348 53.050 -0.199 0.000 0.856 444 N CB -0.804 37.495 38.487 -0.313 0.000 0.993 444 N HN 0.775 nan 8.380 nan 0.000 0.426 445 H N 0.146 119.074 119.070 -0.237 0.000 2.326 445 H HA 0.007 3.079 4.556 -2.474 0.000 0.301 445 H C 1.797 177.166 175.328 0.068 0.000 1.081 445 H CA 1.405 57.396 56.048 -0.095 0.000 1.334 445 H CB 0.115 29.872 29.762 -0.009 0.000 1.385 445 H HN -0.098 nan 8.280 nan 0.000 0.504 446 V N 1.071 121.135 119.914 0.251 0.000 2.332 446 V HA -0.257 2.379 4.120 -2.474 0.000 0.248 446 V C 2.495 178.665 176.094 0.127 0.000 1.055 446 V CA 2.263 64.663 62.300 0.167 0.000 1.038 446 V CB -0.524 31.314 31.823 0.025 0.000 0.651 446 V HN 0.428 nan 8.190 nan 0.000 0.450 447 K N -0.982 119.463 120.400 0.075 0.000 2.057 447 K HA -0.216 2.619 4.320 -2.474 0.000 0.206 447 K C 2.273 178.915 176.600 0.071 0.000 1.050 447 K CA 1.703 58.019 56.287 0.049 0.000 0.935 447 K CB -0.317 32.191 32.500 0.013 0.000 0.715 447 K HN 0.506 nan 8.250 nan 0.000 0.439 448 Y N 0.786 121.099 120.300 0.021 0.000 2.145 448 Y HA -0.203 2.861 4.550 -2.476 0.000 0.286 448 Y C 1.988 177.950 175.900 0.103 0.000 1.145 448 Y CA 1.892 60.032 58.100 0.066 0.000 1.148 448 Y CB -0.411 38.118 38.460 0.115 0.000 0.981 448 Y HN 0.151 nan 8.280 nan 0.000 0.507 449 A N -1.011 121.933 122.820 0.206 0.000 1.930 449 A HA -0.119 2.717 4.320 -2.474 0.000 0.217 449 A C 2.190 179.820 177.584 0.077 0.000 1.175 449 A CA 2.002 54.132 52.037 0.155 0.000 0.627 449 A CB -1.206 17.971 19.000 0.295 0.000 0.815 449 A HN 0.506 nan 8.150 nan 0.000 0.443 450 T N 0.001 114.602 114.554 0.078 0.000 2.777 450 T HA -0.109 2.757 4.350 -2.474 0.000 0.266 450 T C 1.094 175.796 174.700 0.003 0.000 1.040 450 T CA 1.202 63.340 62.100 0.063 0.000 1.141 450 T CB -0.421 68.484 68.868 0.061 0.000 0.868 450 T HN 0.630 nan 8.240 nan 0.000 0.444 451 N N 1.392 120.060 118.700 -0.054 0.000 2.707 451 N HA -0.241 3.014 4.740 -2.474 0.000 0.253 451 N C -0.213 175.265 175.510 -0.053 0.000 0.998 451 N CA 0.751 53.746 53.050 -0.093 0.000 0.751 451 N CB -1.435 36.953 38.487 -0.164 0.000 0.920 451 N HN 0.592 nan 8.380 nan 0.000 0.539 452 K N -2.749 117.633 120.400 -0.030 0.000 3.130 452 K HA -0.234 2.601 4.320 -2.474 0.000 0.282 452 K C 1.019 177.603 176.600 -0.028 0.000 1.145 452 K CA 0.998 57.269 56.287 -0.026 0.000 0.831 452 K CB -1.786 30.695 32.500 -0.031 0.000 1.226 452 K HN 0.926 nan 8.250 nan 0.000 0.478 453 G N 0.721 109.512 108.800 -0.015 0.000 2.238 453 G HA2 -0.312 2.163 3.960 -2.474 0.000 0.217 453 G HA3 -0.312 2.163 3.960 -2.474 0.000 0.217 453 G C -0.131 174.758 174.900 -0.019 0.000 0.996 453 G CA 0.136 45.229 45.100 -0.012 0.000 0.632 453 G HN 0.459 nan 8.290 nan 0.000 0.503 454 N N 1.448 120.124 118.700 -0.040 0.000 3.188 454 N HA 0.443 3.698 4.740 -2.474 0.000 0.279 454 N C 0.695 176.177 175.510 -0.047 0.000 1.213 454 N CA -0.523 52.486 53.050 -0.069 0.000 1.138 454 N CB -0.184 38.257 38.487 -0.077 0.000 1.417 454 N HN 0.347 nan 8.380 nan 0.000 0.526 455 L N 1.958 123.187 121.223 0.009 0.000 2.543 455 L HA 0.075 2.931 4.340 -2.474 0.000 0.285 455 L C 0.604 177.600 176.870 0.210 0.000 1.236 455 L CA 0.512 55.434 54.840 0.138 0.000 0.871 455 L CB 0.211 42.452 42.059 0.304 0.000 1.121 455 L HN 0.369 nan 8.230 nan 0.000 0.501 456 R N 1.420 122.046 120.500 0.211 0.000 2.561 456 R HA 0.303 3.158 4.340 -2.474 0.000 0.297 456 R C -0.436 176.028 176.300 0.273 0.000 0.969 456 R CA -0.596 55.651 56.100 0.245 0.000 0.879 456 R CB 2.140 32.449 30.300 0.016 0.000 1.178 456 R HN 0.776 nan 8.270 nan 0.000 0.445 457 S N 1.492 117.352 115.700 0.267 0.000 2.572 457 S HA 0.613 3.599 4.470 -2.474 0.000 0.279 457 S C 0.011 174.642 174.600 0.052 0.000 1.341 457 S CA -0.405 57.831 58.200 0.060 0.000 1.043 457 S CB 1.426 64.608 63.200 -0.030 0.000 0.887 457 S HN 0.740 nan 8.310 nan 0.000 0.516 458 A N 2.170 124.969 122.820 -0.036 0.000 2.608 458 A HA 0.780 3.616 4.320 -2.474 0.000 0.292 458 A C -1.211 176.342 177.584 -0.052 0.000 1.066 458 A CA -0.820 51.124 52.037 -0.154 0.000 0.676 458 A CB 1.091 19.953 19.000 -0.229 0.000 1.277 458 A HN 1.315 nan 8.150 nan 0.000 0.413 459 I N 0.324 120.848 120.570 -0.077 0.000 2.722 459 I HA 0.659 3.345 4.170 -2.474 0.000 0.295 459 I C -1.176 175.009 176.117 0.113 0.000 1.161 459 I CA -0.095 61.299 61.300 0.158 0.000 1.032 459 I CB 2.408 40.459 38.000 0.085 0.000 1.244 459 I HN 0.606 nan 8.210 nan 0.000 0.421 460 T N 7.829 122.508 114.554 0.208 0.000 2.792 460 T HA 0.572 3.438 4.350 -2.474 0.000 0.280 460 T C -0.414 174.097 174.700 -0.315 0.000 0.990 460 T CA -0.219 61.866 62.100 -0.025 0.000 0.960 460 T CB 0.926 69.798 68.868 0.007 0.000 0.939 460 T HN 0.304 nan 8.240 nan 0.000 0.439 461 I N 4.261 124.556 120.570 -0.457 0.000 2.354 461 I HA 0.389 3.075 4.170 -2.474 0.000 0.286 461 I C -0.387 175.392 176.117 -0.563 0.000 1.007 461 I CA -0.636 60.394 61.300 -0.450 0.000 1.167 461 I CB 0.567 38.271 38.000 -0.493 0.000 1.320 461 I HN 0.468 nan 8.210 nan 0.000 0.458 462 F N 6.675 126.515 119.950 -0.184 0.000 2.368 462 F HA 0.394 3.442 4.527 -2.465 0.000 0.308 462 F C -1.795 173.833 175.800 -0.287 0.000 1.198 462 F CA -2.231 55.570 58.000 -0.331 0.000 1.130 462 F CB -0.297 38.516 39.000 -0.312 0.000 1.300 462 F HN 0.232 nan 8.300 nan 0.000 0.537 463 P HA -0.043 nan 4.420 nan 0.000 0.263 463 P C -0.939 176.311 177.300 -0.083 0.000 1.175 463 P CA 0.059 62.982 63.100 -0.294 0.000 0.761 463 P CB 0.164 31.508 31.700 -0.592 0.000 0.794 464 Q N 3.237 122.977 119.800 -0.100 0.000 2.492 464 Q HA 0.134 2.989 4.340 -2.474 0.000 0.238 464 Q C 0.224 176.101 176.000 -0.205 0.000 1.045 464 Q CA -0.561 54.966 55.803 -0.460 0.000 0.934 464 Q CB 0.721 28.908 28.738 -0.919 0.000 1.276 464 Q HN 0.339 nan 8.270 nan 0.000 0.521 465 R N 0.081 120.448 120.500 -0.223 0.000 2.641 465 R HA 0.067 2.923 4.340 -2.474 0.000 0.269 465 R C 0.124 176.380 176.300 -0.073 0.000 1.074 465 R CA 0.862 56.919 56.100 -0.073 0.000 1.133 465 R CB 0.627 30.886 30.300 -0.068 0.000 1.029 465 R HN 0.971 nan 8.270 nan 0.000 0.488 466 T N -1.221 113.329 114.554 -0.006 0.000 3.478 466 T HA 0.015 2.880 4.350 -2.474 0.000 0.223 466 T C 0.844 175.539 174.700 -0.009 0.000 0.958 466 T CA 0.235 62.320 62.100 -0.024 0.000 1.324 466 T CB -0.164 68.679 68.868 -0.042 0.000 1.262 466 T HN 0.740 nan 8.240 nan 0.000 0.379 467 D N 0.858 121.270 120.400 0.020 0.000 2.433 467 D HA 0.272 3.428 4.640 -2.474 0.000 0.211 467 D C 1.621 177.971 176.300 0.084 0.000 1.114 467 D CA 0.685 54.711 54.000 0.044 0.000 0.837 467 D CB 0.034 40.860 40.800 0.044 0.000 0.984 467 D HN 0.852 nan 8.370 nan 0.000 0.505 468 G N 1.609 110.464 108.800 0.092 0.000 2.267 468 G HA2 -0.366 2.110 3.960 -2.474 0.000 0.257 468 G HA3 -0.366 2.110 3.960 -2.474 0.000 0.257 468 G C 1.105 176.071 174.900 0.111 0.000 0.998 468 G CA 0.515 45.665 45.100 0.083 0.000 0.620 468 G HN 0.442 nan 8.290 nan 0.000 0.529 469 K N -0.131 120.379 120.400 0.183 0.000 2.374 469 K HA 0.202 3.038 4.320 -2.474 0.000 0.196 469 K C 0.251 176.855 176.600 0.008 0.000 1.023 469 K CA 0.333 56.700 56.287 0.134 0.000 1.103 469 K CB 0.257 32.850 32.500 0.155 0.000 0.848 469 K HN 0.550 nan 8.250 nan 0.000 0.528 470 H N 0.276 119.366 119.070 0.033 0.000 2.624 470 H HA 0.219 3.290 4.556 -2.474 0.000 0.233 470 H C -1.190 174.172 175.328 0.057 0.000 1.376 470 H CA -0.794 55.267 56.048 0.023 0.000 1.137 470 H CB 0.208 29.998 29.762 0.048 0.000 1.867 470 H HN -0.038 nan 8.280 nan 0.000 0.547 471 D N 0.381 120.846 120.400 0.108 0.000 2.210 471 D HA 0.161 3.317 4.640 -2.474 0.000 0.249 471 D C -0.011 176.347 176.300 0.097 0.000 1.062 471 D CA -0.234 53.857 54.000 0.153 0.000 0.891 471 D CB 1.127 41.987 40.800 0.100 0.000 1.186 471 D HN 0.081 nan 8.370 nan 0.000 0.432 472 F N 1.832 121.801 119.950 0.031 0.000 2.394 472 F HA 0.408 3.448 4.527 -2.479 0.000 0.340 472 F C 0.980 176.788 175.800 0.015 0.000 1.105 472 F CA -0.219 57.777 58.000 -0.006 0.000 1.124 472 F CB 0.846 39.840 39.000 -0.010 0.000 1.145 472 F HN -0.143 nan 8.300 nan 0.000 0.505 473 R N 1.617 122.206 120.500 0.149 0.000 2.626 473 R HA 0.488 3.344 4.340 -2.474 0.000 0.274 473 R C -1.812 174.614 176.300 0.210 0.000 1.031 473 R CA -0.901 55.297 56.100 0.164 0.000 0.898 473 R CB 1.972 32.359 30.300 0.145 0.000 1.222 473 R HN 0.366 nan 8.270 nan 0.000 0.455 474 V N 3.054 123.073 119.914 0.175 0.000 2.350 474 V HA 0.169 2.805 4.120 -2.474 0.000 0.276 474 V C 0.355 176.605 176.094 0.260 0.000 1.028 474 V CA -0.447 61.960 62.300 0.179 0.000 0.860 474 V CB 1.199 33.070 31.823 0.079 0.000 0.990 474 V HN 0.733 nan 8.190 nan 0.000 0.453 475 W N 2.406 123.734 121.300 0.046 0.000 2.519 475 W HA 0.018 3.209 4.660 -2.447 0.000 0.266 475 W C 1.052 177.493 176.519 -0.132 0.000 1.253 475 W CA -0.310 57.129 57.345 0.156 0.000 1.274 475 W CB -0.699 29.030 29.460 0.448 0.000 1.114 475 W HN 0.524 nan 8.180 nan 0.000 0.596 476 N N -0.162 118.488 118.700 -0.084 0.000 2.415 476 N HA 0.015 3.271 4.740 -2.474 0.000 0.248 476 N C 1.352 176.641 175.510 -0.369 0.000 1.271 476 N CA 0.902 53.599 53.050 -0.587 0.000 0.913 476 N CB 0.643 38.974 38.487 -0.260 0.000 1.129 476 N HN -0.113 nan 8.380 nan 0.000 0.444 477 S N -0.064 115.406 115.700 -0.384 0.000 2.458 477 S HA 0.046 3.031 4.470 -2.474 0.000 0.223 477 S C 0.304 174.797 174.600 -0.179 0.000 1.019 477 S CA 0.426 58.505 58.200 -0.201 0.000 0.937 477 S CB 0.144 63.276 63.200 -0.113 0.000 0.788 477 S HN 0.620 nan 8.310 nan 0.000 0.511 478 Q N -0.506 119.175 119.800 -0.198 0.000 2.389 478 Q HA 0.500 3.356 4.340 -2.474 0.000 0.277 478 Q C 0.172 176.036 176.000 -0.226 0.000 1.082 478 Q CA -0.513 55.172 55.803 -0.198 0.000 0.810 478 Q CB 2.106 30.771 28.738 -0.121 0.000 1.374 478 Q HN 0.122 nan 8.270 nan 0.000 0.422 479 L N 0.804 121.890 121.223 -0.230 0.000 2.042 479 L HA -0.055 2.800 4.340 -2.474 0.000 0.210 479 L C 0.552 177.277 176.870 -0.241 0.000 1.076 479 L CA 1.448 56.165 54.840 -0.205 0.000 0.749 479 L CB -0.049 41.882 42.059 -0.213 0.000 0.893 479 L HN 0.497 nan 8.230 nan 0.000 0.432 480 I N -0.354 119.997 120.570 -0.365 0.000 2.418 480 I HA 0.352 3.037 4.170 -2.474 0.000 0.287 480 I C -0.309 175.195 176.117 -1.021 0.000 1.008 480 I CA -0.326 60.607 61.300 -0.613 0.000 1.104 480 I CB 1.568 39.177 38.000 -0.652 0.000 1.264 480 I HN 0.069 nan 8.210 nan 0.000 0.438 481 R N 4.240 124.261 120.500 -0.798 0.000 2.734 481 R HA 0.490 3.345 4.340 -2.474 0.000 0.271 481 R C -1.699 174.339 176.300 -0.437 0.000 1.021 481 R CA -1.031 54.668 56.100 -0.669 0.000 0.893 481 R CB 2.483 32.649 30.300 -0.223 0.000 1.244 481 R HN 0.394 nan 8.270 nan 0.000 0.464 482 Y N 0.362 120.644 120.300 -0.030 0.000 2.323 482 Y HA 0.440 3.505 4.550 -2.474 0.000 0.331 482 Y C 0.851 176.809 175.900 0.097 0.000 1.092 482 Y CA -0.799 57.359 58.100 0.097 0.000 1.150 482 Y CB 1.607 40.219 38.460 0.254 0.000 1.200 482 Y HN 0.630 nan 8.280 nan 0.000 0.472 483 A N 2.052 125.014 122.820 0.238 0.000 2.406 483 A HA 0.555 3.390 4.320 -2.474 0.000 0.243 483 A C 0.460 177.913 177.584 -0.218 0.000 1.082 483 A CA 0.321 52.342 52.037 -0.026 0.000 0.786 483 A CB -0.165 18.823 19.000 -0.020 0.000 1.029 483 A HN 0.901 nan 8.150 nan 0.000 0.495 484 G N -0.066 108.474 108.800 -0.433 0.000 2.723 484 G HA2 0.587 3.062 3.960 -2.474 0.000 0.295 484 G HA3 0.587 3.062 3.960 -2.474 0.000 0.295 484 G C -1.337 173.310 174.900 -0.422 0.000 1.464 484 G CA -0.313 44.585 45.100 -0.336 0.000 1.012 484 G HN 0.555 nan 8.290 nan 0.000 0.522 485 Y N 0.494 120.818 120.300 0.041 0.000 2.425 485 Y HA 0.518 3.583 4.550 -2.476 0.000 0.344 485 Y C 0.386 176.287 175.900 0.001 0.000 0.969 485 Y CA -1.283 56.832 58.100 0.026 0.000 1.052 485 Y CB 2.216 40.688 38.460 0.019 0.000 1.215 485 Y HN 0.265 nan 8.280 nan 0.000 0.451 486 K N 3.431 123.921 120.400 0.151 0.000 2.285 486 K HA 0.246 3.081 4.320 -2.474 0.000 0.286 486 K C -0.445 176.192 176.600 0.063 0.000 1.072 486 K CA -0.353 55.982 56.287 0.080 0.000 0.913 486 K CB 0.701 33.232 32.500 0.052 0.000 1.067 486 K HN 0.699 nan 8.250 nan 0.000 0.479 487 Q N 2.550 122.375 119.800 0.042 0.000 2.249 487 Q HA 0.115 2.971 4.340 -2.474 0.000 0.226 487 Q C -1.649 174.355 176.000 0.006 0.000 0.983 487 Q CA -1.985 53.827 55.803 0.015 0.000 0.930 487 Q CB 0.508 29.250 28.738 0.006 0.000 1.193 487 Q HN 0.292 nan 8.270 nan 0.000 0.508 488 P HA -0.202 nan 4.420 nan 0.000 0.215 488 P C 0.717 178.016 177.300 -0.003 0.000 1.153 488 P CA 1.236 64.332 63.100 -0.005 0.000 0.853 488 P CB 0.141 31.834 31.700 -0.012 0.000 0.788 489 D N -1.060 119.338 120.400 -0.004 0.000 2.280 489 D HA -0.169 2.986 4.640 -2.474 0.000 0.206 489 D C 1.653 177.954 176.300 0.002 0.000 0.988 489 D CA 1.948 55.946 54.000 -0.003 0.000 0.886 489 D CB -0.709 40.089 40.800 -0.004 0.000 0.914 489 D HN 0.236 nan 8.370 nan 0.000 0.473 490 G N -0.700 108.103 108.800 0.005 0.000 2.284 490 G HA2 -0.307 2.168 3.960 -2.474 0.000 0.230 490 G HA3 -0.307 2.168 3.960 -2.474 0.000 0.230 490 G C 0.582 175.488 174.900 0.010 0.000 1.021 490 G CA 0.913 46.018 45.100 0.008 0.000 0.619 490 G HN 0.784 nan 8.290 nan 0.000 0.510 491 S N -0.190 115.515 115.700 0.007 0.000 2.634 491 S HA 0.586 3.571 4.470 -2.474 0.000 0.254 491 S C 0.153 174.758 174.600 0.009 0.000 1.299 491 S CA 0.982 59.185 58.200 0.006 0.000 0.974 491 S CB 1.310 64.511 63.200 0.002 0.000 1.001 491 S HN 0.755 nan 8.310 nan 0.000 0.584 492 T N 1.194 115.748 114.554 -0.000 0.000 2.824 492 T HA 0.517 3.383 4.350 -2.474 0.000 0.282 492 T C -0.946 173.749 174.700 -0.009 0.000 0.993 492 T CA -0.521 61.580 62.100 0.002 0.000 0.967 492 T CB 1.117 69.975 68.868 -0.017 0.000 0.960 492 T HN 0.579 nan 8.240 nan 0.000 0.441 493 L N 3.896 125.149 121.223 0.051 0.000 2.264 493 L HA 0.718 3.574 4.340 -2.474 0.000 0.289 493 L C 0.701 177.620 176.870 0.082 0.000 1.044 493 L CA 1.148 56.035 54.840 0.078 0.000 0.807 493 L CB -0.174 41.979 42.059 0.157 0.000 1.192 493 L HN 0.966 nan 8.230 nan 0.000 0.425 494 G N 4.026 112.784 108.800 -0.071 0.000 2.488 494 G HA2 -0.226 2.250 3.960 -2.474 0.000 0.237 494 G HA3 -0.226 2.250 3.960 -2.474 0.000 0.237 494 G C -0.732 173.916 174.900 -0.420 0.000 1.209 494 G CA 0.015 45.028 45.100 -0.144 0.000 0.929 494 G HN 0.803 nan 8.290 nan 0.000 0.578 495 D N 1.694 121.990 120.400 -0.174 0.000 2.359 495 D HA 0.537 3.692 4.640 -2.474 0.000 0.230 495 D C -1.060 175.215 176.300 -0.043 0.000 1.118 495 D CA -1.838 52.091 54.000 -0.118 0.000 0.844 495 D CB 1.477 42.492 40.800 0.358 0.000 1.059 495 D HN -0.024 nan 8.370 nan 0.000 0.493 496 P HA -0.108 nan 4.420 nan 0.000 0.218 496 P C 0.950 178.280 177.300 0.050 0.000 1.148 496 P CA 1.002 64.096 63.100 -0.010 0.000 0.822 496 P CB 0.274 31.966 31.700 -0.014 0.000 0.784 497 A N -0.483 122.395 122.820 0.098 0.000 2.070 497 A HA -0.152 2.683 4.320 -2.474 0.000 0.220 497 A C 1.763 179.426 177.584 0.132 0.000 1.159 497 A CA 1.512 53.625 52.037 0.127 0.000 0.656 497 A CB -0.871 18.232 19.000 0.171 0.000 0.800 497 A HN 0.177 nan 8.150 nan 0.000 0.453 498 N N -0.716 118.056 118.700 0.121 0.000 2.184 498 N HA 0.096 3.351 4.740 -2.474 0.000 0.206 498 N C 1.256 176.806 175.510 0.066 0.000 1.151 498 N CA 0.375 53.502 53.050 0.128 0.000 0.878 498 N CB 0.462 39.036 38.487 0.145 0.000 1.014 498 N HN 0.178 nan 8.380 nan 0.000 0.512 499 V N 1.805 121.733 119.914 0.023 0.000 2.277 499 V HA -0.338 2.298 4.120 -2.474 0.000 0.253 499 V C 2.687 178.772 176.094 -0.014 0.000 1.067 499 V CA 2.146 64.436 62.300 -0.017 0.000 1.047 499 V CB -0.430 31.398 31.823 0.008 0.000 0.649 499 V HN 0.416 nan 8.190 nan 0.000 0.447 500 Q N -0.831 118.974 119.800 0.007 0.000 1.965 500 Q HA -0.244 2.611 4.340 -2.474 0.000 0.200 500 Q C 2.221 178.135 176.000 -0.142 0.000 0.981 500 Q CA 2.267 58.037 55.803 -0.055 0.000 0.834 500 Q CB -0.381 28.336 28.738 -0.036 0.000 0.900 500 Q HN 0.544 nan 8.270 nan 0.000 0.426 501 F N 1.573 121.363 119.950 -0.266 0.000 2.120 501 F HA -0.234 2.804 4.527 -2.482 0.000 0.300 501 F C 2.076 177.772 175.800 -0.173 0.000 1.095 501 F CA 2.129 59.936 58.000 -0.322 0.000 1.249 501 F CB -0.662 38.252 39.000 -0.143 0.000 0.995 501 F HN 0.109 nan 8.300 nan 0.000 0.480 502 T N -0.019 114.462 114.554 -0.121 0.000 2.849 502 T HA -0.202 2.663 4.350 -2.474 0.000 0.270 502 T C 1.676 176.339 174.700 -0.061 0.000 1.066 502 T CA 1.768 63.789 62.100 -0.131 0.000 1.130 502 T CB -0.300 68.474 68.868 -0.158 0.000 0.864 502 T HN 0.482 nan 8.240 nan 0.000 0.481 503 E N 0.304 120.441 120.200 -0.105 0.000 2.170 503 E HA 0.112 2.978 4.350 -2.474 0.000 0.191 503 E C 2.072 178.607 176.600 -0.108 0.000 0.981 503 E CA 0.465 56.832 56.400 -0.055 0.000 0.830 503 E CB -0.033 29.635 29.700 -0.053 0.000 0.775 503 E HN 0.479 nan 8.360 nan 0.000 0.470 504 I N 0.861 121.284 120.570 -0.244 0.000 2.493 504 I HA -0.237 2.448 4.170 -2.474 0.000 0.254 504 I C 2.164 178.161 176.117 -0.201 0.000 1.160 504 I CA 0.369 61.543 61.300 -0.209 0.000 1.445 504 I CB -0.279 37.554 38.000 -0.279 0.000 1.086 504 I HN 0.231 nan 8.210 nan 0.000 0.433 505 C N 0.998 120.104 119.300 -0.323 0.000 2.462 505 C HA -0.100 2.876 4.460 -2.474 0.000 0.278 505 C C 2.735 177.749 174.990 0.041 0.000 1.253 505 C CA 0.445 59.332 59.018 -0.219 0.000 1.713 505 C CB -0.688 26.871 27.740 -0.302 0.000 2.049 505 C HN 0.415 nan 8.230 nan 0.000 0.477 506 I N 0.705 121.347 120.570 0.119 0.000 2.163 506 I HA -0.304 2.382 4.170 -2.474 0.000 0.243 506 I C 2.679 178.819 176.117 0.037 0.000 1.085 506 I CA 1.805 63.172 61.300 0.111 0.000 1.347 506 I CB -0.815 37.242 38.000 0.096 0.000 1.044 506 I HN 0.457 nan 8.210 nan 0.000 0.408 507 Q N 0.520 120.326 119.800 0.010 0.000 2.515 507 Q HA -0.215 2.640 4.340 -2.474 0.000 0.215 507 Q C 1.546 177.559 176.000 0.022 0.000 0.983 507 Q CA 1.064 56.867 55.803 0.001 0.000 0.905 507 Q CB 0.222 28.958 28.738 -0.004 0.000 0.961 507 Q HN 0.514 nan 8.270 nan 0.000 0.503 508 Q N -2.220 117.594 119.800 0.023 0.000 2.214 508 Q HA 0.187 3.042 4.340 -2.474 0.000 0.229 508 Q C 0.849 176.852 176.000 0.005 0.000 0.835 508 Q CA 0.789 56.603 55.803 0.019 0.000 0.953 508 Q CB 1.895 30.617 28.738 -0.027 0.000 1.131 508 Q HN 0.478 nan 8.270 nan 0.000 0.501 509 G N 0.211 109.028 108.800 0.028 0.000 2.255 509 G HA2 -0.206 2.270 3.960 -2.474 0.000 0.196 509 G HA3 -0.206 2.270 3.960 -2.474 0.000 0.196 509 G C -0.346 174.594 174.900 0.068 0.000 0.998 509 G CA -0.288 44.825 45.100 0.021 0.000 0.656 509 G HN 0.224 nan 8.290 nan 0.000 0.490 510 W N 3.492 124.740 121.300 -0.088 0.000 2.314 510 W HA 0.499 3.671 4.660 -2.479 0.000 0.339 510 W C 0.435 176.932 176.519 -0.036 0.000 1.293 510 W CA 0.127 57.430 57.345 -0.070 0.000 1.288 510 W CB 0.489 29.903 29.460 -0.077 0.000 1.186 510 W HN 0.075 nan 8.180 nan 0.000 0.566 511 K N 6.475 126.528 120.400 -0.579 0.000 2.229 511 K HA 0.458 3.294 4.320 -2.474 0.000 0.247 511 K C 0.096 176.066 176.600 -1.050 0.000 1.117 511 K CA -0.473 55.458 56.287 -0.594 0.000 1.036 511 K CB 0.101 32.412 32.500 -0.315 0.000 1.654 511 K HN 0.476 nan 8.250 nan 0.000 0.405 512 A N 3.210 125.295 122.820 -1.224 0.000 2.524 512 A HA 0.143 2.979 4.320 -2.474 0.000 0.250 512 A C -1.595 175.631 177.584 -0.597 0.000 1.078 512 A CA -0.888 50.395 52.037 -1.256 0.000 0.761 512 A CB -0.006 18.634 19.000 -0.599 0.000 1.012 512 A HN 0.439 nan 8.150 nan 0.000 0.500 513 P HA 0.046 nan 4.420 nan 0.000 0.245 513 P C -0.064 177.099 177.300 -0.228 0.000 1.212 513 P CA -0.176 62.803 63.100 -0.203 0.000 0.774 513 P CB 0.073 31.745 31.700 -0.046 0.000 0.999 514 R N -0.297 119.941 120.500 -0.437 0.000 3.092 514 R HA -0.129 2.726 4.340 -2.474 0.000 0.245 514 R C 0.561 176.703 176.300 -0.263 0.000 0.881 514 R CA 0.570 56.201 56.100 -0.781 0.000 0.614 514 R CB -1.950 27.931 30.300 -0.698 0.000 1.128 514 R HN 0.331 nan 8.270 nan 0.000 0.483 515 G N -0.753 108.073 108.800 0.043 0.000 2.735 515 G HA2 0.401 2.877 3.960 -2.474 0.000 0.301 515 G HA3 0.401 2.877 3.960 -2.474 0.000 0.301 515 G C 0.292 175.285 174.900 0.156 0.000 1.279 515 G CA -0.622 44.537 45.100 0.098 0.000 1.019 515 G HN 0.266 nan 8.290 nan 0.000 0.497 516 R N -1.345 119.179 120.500 0.041 0.000 2.093 516 R HA 0.137 2.993 4.340 -2.474 0.000 0.224 516 R C -0.023 176.031 176.300 -0.410 0.000 1.101 516 R CA 0.853 56.849 56.100 -0.174 0.000 0.979 516 R CB -0.095 30.044 30.300 -0.269 0.000 0.877 516 R HN 0.367 nan 8.270 nan 0.000 0.441 517 F N 1.351 121.311 119.950 0.016 0.000 2.523 517 F HA 0.271 3.313 4.527 -2.476 0.000 0.322 517 F C -1.113 174.689 175.800 0.003 0.000 1.361 517 F CA -1.090 56.702 58.000 -0.347 0.000 1.151 517 F CB 1.035 39.571 39.000 -0.774 0.000 1.391 517 F HN -0.228 nan 8.300 nan 0.000 0.566 518 D N 1.827 122.462 120.400 0.390 0.000 2.347 518 D HA 0.177 3.332 4.640 -2.474 0.000 0.235 518 D C 0.169 176.776 176.300 0.512 0.000 1.149 518 D CA -0.044 54.232 54.000 0.460 0.000 0.850 518 D CB 2.067 43.180 40.800 0.523 0.000 1.061 518 D HN -0.002 nan 8.370 nan 0.000 0.487 519 V N 3.907 124.081 119.914 0.435 0.000 2.509 519 V HA -0.077 2.559 4.120 -2.474 0.000 0.297 519 V C 1.140 177.304 176.094 0.117 0.000 1.014 519 V CA 0.042 62.464 62.300 0.204 0.000 1.127 519 V CB -0.186 31.707 31.823 0.117 0.000 0.925 519 V HN 0.359 nan 8.190 nan 0.000 0.480 520 L N 8.285 129.483 121.223 -0.043 0.000 2.476 520 L HA 0.321 3.176 4.340 -2.474 0.000 0.264 520 L C -1.713 174.987 176.870 -0.282 0.000 1.224 520 L CA -1.254 53.429 54.840 -0.262 0.000 0.821 520 L CB 0.563 42.517 42.059 -0.176 0.000 1.101 520 L HN 0.483 nan 8.230 nan 0.000 0.488 521 P HA 0.284 nan 4.420 nan 0.000 0.287 521 P C -1.093 176.133 177.300 -0.123 0.000 1.270 521 P CA -0.613 62.283 63.100 -0.340 0.000 0.844 521 P CB 1.283 32.585 31.700 -0.664 0.000 1.068 522 L N 2.259 123.504 121.223 0.036 0.000 2.397 522 L HA 0.317 3.172 4.340 -2.474 0.000 0.271 522 L C 0.768 177.722 176.870 0.140 0.000 1.148 522 L CA -0.388 54.535 54.840 0.138 0.000 0.825 522 L CB 0.289 42.477 42.059 0.215 0.000 1.117 522 L HN 0.277 nan 8.230 nan 0.000 0.456 523 L N 5.139 126.469 121.223 0.178 0.000 2.401 523 L HA 0.461 3.316 4.340 -2.474 0.000 0.263 523 L C -0.943 175.927 176.870 0.000 0.000 1.004 523 L CA -0.369 54.496 54.840 0.042 0.000 0.881 523 L CB 0.867 43.002 42.059 0.126 0.000 1.219 523 L HN 0.529 nan 8.230 nan 0.000 0.441 524 L N 3.910 125.130 121.223 -0.006 0.000 2.309 524 L HA 0.487 3.342 4.340 -2.474 0.000 0.282 524 L C -0.196 176.561 176.870 -0.189 0.000 1.036 524 L CA -0.347 54.468 54.840 -0.042 0.000 0.806 524 L CB 1.818 43.884 42.059 0.012 0.000 1.220 524 L HN 0.549 nan 8.230 nan 0.000 0.429 525 Q N 2.740 122.430 119.800 -0.183 0.000 2.333 525 Q HA 0.713 3.569 4.340 -2.474 0.000 0.268 525 Q C -1.464 174.356 176.000 -0.299 0.000 1.007 525 Q CA -0.603 55.048 55.803 -0.253 0.000 0.810 525 Q CB 2.132 30.792 28.738 -0.129 0.000 1.264 525 Q HN 0.782 nan 8.270 nan 0.000 0.452 526 A N 3.926 126.489 122.820 -0.428 0.000 2.355 526 A HA 0.378 3.214 4.320 -2.474 0.000 0.317 526 A C 0.234 177.289 177.584 -0.882 0.000 1.094 526 A CA -0.274 51.251 52.037 -0.855 0.000 0.764 526 A CB 0.927 19.616 19.000 -0.517 0.000 1.230 526 A HN 1.155 nan 8.150 nan 0.000 0.448 527 N N 0.539 118.359 118.700 -1.466 0.000 2.765 527 N HA -0.307 2.948 4.740 -2.474 0.000 0.248 527 N C 1.045 176.369 175.510 -0.311 0.000 1.063 527 N CA 1.792 54.487 53.050 -0.592 0.000 0.862 527 N CB -0.455 37.873 38.487 -0.265 0.000 1.145 527 N HN 2.155 nan 8.380 nan 0.000 0.581 528 G N -1.482 107.122 108.800 -0.327 0.000 2.253 528 G HA2 -0.240 2.235 3.960 -2.474 0.000 0.209 528 G HA3 -0.240 2.235 3.960 -2.474 0.000 0.209 528 G C 0.097 174.903 174.900 -0.157 0.000 0.997 528 G CA 0.178 45.152 45.100 -0.210 0.000 0.640 528 G HN 0.427 nan 8.290 nan 0.000 0.496 529 N N 1.614 120.192 118.700 -0.203 0.000 2.260 529 N HA 0.244 3.500 4.740 -2.474 0.000 0.230 529 N C -0.224 175.168 175.510 -0.196 0.000 1.323 529 N CA 0.325 53.289 53.050 -0.143 0.000 0.897 529 N CB 0.179 38.579 38.487 -0.146 0.000 1.146 529 N HN 0.277 nan 8.380 nan 0.000 0.460 530 D N 0.665 120.970 120.400 -0.158 0.000 2.362 530 D HA 0.206 3.362 4.640 -2.474 0.000 0.242 530 D C -1.840 174.190 176.300 -0.450 0.000 1.132 530 D CA -0.657 53.154 54.000 -0.314 0.000 0.907 530 D CB 0.092 40.760 40.800 -0.220 0.000 1.195 530 D HN 0.296 nan 8.370 nan 0.000 0.429 531 P HA 0.210 nan 4.420 nan 0.000 0.276 531 P C -0.849 176.164 177.300 -0.478 0.000 1.244 531 P CA -0.391 62.289 63.100 -0.700 0.000 0.801 531 P CB 1.270 32.158 31.700 -1.353 0.000 1.006 532 E N 0.698 120.694 120.200 -0.341 0.000 2.312 532 E HA 0.490 3.356 4.350 -2.474 0.000 0.267 532 E C -0.469 175.865 176.600 -0.444 0.000 0.894 532 E CA -0.984 55.192 56.400 -0.373 0.000 0.773 532 E CB 1.722 31.198 29.700 -0.373 0.000 1.241 532 E HN 0.342 nan 8.360 nan 0.000 0.432 533 L N 1.444 122.305 121.223 -0.603 0.000 2.399 533 L HA 0.578 3.434 4.340 -2.474 0.000 0.265 533 L C -0.750 175.537 176.870 -0.970 0.000 1.089 533 L CA -0.502 54.028 54.840 -0.516 0.000 0.802 533 L CB 0.353 42.220 42.059 -0.320 0.000 1.180 533 L HN 0.500 nan 8.230 nan 0.000 0.454 534 F N -0.337 119.451 119.950 -0.271 0.000 2.639 534 F HA 0.210 2.403 4.527 -3.890 0.000 0.320 534 F C -0.292 175.387 175.800 -0.201 0.000 1.128 534 F CA -0.578 57.170 58.000 -0.419 0.000 1.037 534 F CB 1.581 40.094 39.000 -0.811 0.000 1.288 534 F HN 0.362 nan 8.300 nan 0.000 0.463 535 Q N 4.231 124.047 119.800 0.026 0.000 2.294 535 Q HA 0.508 3.363 4.340 -2.474 0.000 0.257 535 Q C -0.586 175.562 176.000 0.248 0.000 0.955 535 Q CA -0.425 55.453 55.803 0.125 0.000 0.936 535 Q CB 0.901 29.717 28.738 0.132 0.000 1.188 535 Q HN 0.710 nan 8.270 nan 0.000 0.420 536 I N 6.967 127.690 120.570 0.256 0.000 2.618 536 I HA 0.060 2.745 4.170 -2.474 0.000 0.284 536 I C -1.914 174.319 176.117 0.193 0.000 1.146 536 I CA -1.876 59.586 61.300 0.270 0.000 1.425 536 I CB 0.581 38.657 38.000 0.127 0.000 1.383 536 I HN 0.504 nan 8.210 nan 0.000 0.562 537 P HA -0.014 nan 4.420 nan 0.000 0.255 537 P C -1.986 175.370 177.300 0.094 0.000 1.173 537 P CA -0.642 62.538 63.100 0.135 0.000 0.780 537 P CB 0.082 31.846 31.700 0.107 0.000 0.758 538 P HA -0.256 nan 4.420 nan 0.000 0.217 538 P C 1.419 178.757 177.300 0.062 0.000 1.151 538 P CA 1.428 64.577 63.100 0.082 0.000 0.849 538 P CB -0.210 31.542 31.700 0.086 0.000 0.787 539 E N -0.157 120.076 120.200 0.056 0.000 2.333 539 E HA -0.141 2.725 4.350 -2.474 0.000 0.198 539 E C 1.569 178.189 176.600 0.033 0.000 1.007 539 E CA 1.047 57.472 56.400 0.041 0.000 0.845 539 E CB -1.016 28.706 29.700 0.037 0.000 0.766 539 E HN 0.341 nan 8.360 nan 0.000 0.507 540 L N 0.921 122.165 121.223 0.035 0.000 2.585 540 L HA 0.151 3.006 4.340 -2.474 0.000 0.226 540 L C 0.477 177.364 176.870 0.028 0.000 1.113 540 L CA -0.117 54.737 54.840 0.024 0.000 0.876 540 L CB 0.729 42.795 42.059 0.011 0.000 1.072 540 L HN -0.126 nan 8.230 nan 0.000 0.468 541 V N 2.202 122.137 119.914 0.035 0.000 2.288 541 V HA 0.154 2.790 4.120 -2.474 0.000 0.266 541 V C 0.015 176.137 176.094 0.048 0.000 1.048 541 V CA -0.545 61.776 62.300 0.036 0.000 0.842 541 V CB 1.323 33.163 31.823 0.029 0.000 1.064 541 V HN 0.052 nan 8.190 nan 0.000 0.472 542 L N 5.812 127.065 121.223 0.050 0.000 2.360 542 L HA 0.422 3.278 4.340 -2.474 0.000 0.276 542 L C 0.157 177.051 176.870 0.040 0.000 1.121 542 L CA 0.821 55.680 54.840 0.031 0.000 0.845 542 L CB 0.319 42.390 42.059 0.020 0.000 1.143 542 L HN 0.656 nan 8.230 nan 0.000 0.452 543 E N 3.226 123.430 120.200 0.007 0.000 2.299 543 E HA 0.631 3.497 4.350 -2.474 0.000 0.265 543 E C -1.475 175.060 176.600 -0.108 0.000 0.911 543 E CA -1.019 55.385 56.400 0.008 0.000 0.789 543 E CB 2.500 32.245 29.700 0.075 0.000 1.246 543 E HN 0.390 nan 8.360 nan 0.000 0.427 544 V N 3.211 123.032 119.914 -0.155 0.000 2.483 544 V HA 0.330 2.966 4.120 -2.474 0.000 0.297 544 V C -2.340 173.713 176.094 -0.068 0.000 1.027 544 V CA -1.810 60.346 62.300 -0.241 0.000 0.855 544 V CB 1.630 33.039 31.823 -0.690 0.000 0.995 544 V HN 0.551 nan 8.190 nan 0.000 0.424 545 P HA 0.296 nan 4.420 nan 0.000 0.281 545 P C -0.830 176.513 177.300 0.071 0.000 1.252 545 P CA -0.217 62.884 63.100 0.003 0.000 0.778 545 P CB 1.172 32.872 31.700 0.001 0.000 0.895 546 I N 5.186 125.834 120.570 0.130 0.000 2.312 546 I HA 0.258 2.943 4.170 -2.474 0.000 0.291 546 I C 1.260 177.587 176.117 0.351 0.000 1.031 546 I CA -0.156 61.301 61.300 0.262 0.000 1.293 546 I CB -0.140 38.079 38.000 0.364 0.000 1.403 546 I HN 0.428 nan 8.210 nan 0.000 0.484 547 R N 5.346 126.043 120.500 0.328 0.000 2.888 547 R HA 0.515 3.371 4.340 -2.474 0.000 0.266 547 R C -1.055 175.304 176.300 0.097 0.000 1.020 547 R CA -0.708 55.596 56.100 0.339 0.000 0.963 547 R CB 2.070 32.503 30.300 0.221 0.000 1.197 547 R HN 0.512 nan 8.270 nan 0.000 0.481 548 H N 2.043 120.956 119.070 -0.261 0.000 2.472 548 H HA 0.329 3.401 4.556 -2.474 0.000 0.338 548 H C -1.798 173.150 175.328 -0.634 0.000 1.133 548 H CA -2.161 53.475 56.048 -0.687 0.000 1.216 548 H CB 2.326 31.424 29.762 -1.106 0.000 1.497 548 H HN 0.374 nan 8.280 nan 0.000 0.500 549 P HA 0.076 nan 4.420 nan 0.000 0.258 549 P C 0.042 177.111 177.300 -0.386 0.000 1.319 549 P CA 0.655 63.179 63.100 -0.960 0.000 0.785 549 P CB 0.457 31.299 31.700 -1.431 0.000 1.252 550 K N -1.586 118.694 120.400 -0.199 0.000 2.929 550 K HA 0.174 3.010 4.320 -2.474 0.000 0.188 550 K C 0.317 176.886 176.600 -0.051 0.000 1.654 550 K CA 0.026 56.187 56.287 -0.209 0.000 1.349 550 K CB 0.334 32.622 32.500 -0.353 0.000 1.879 550 K HN 0.031 nan 8.250 nan 0.000 0.626 551 F N 3.656 123.339 119.950 -0.445 0.000 2.406 551 F HA 0.175 3.218 4.527 -2.474 0.000 0.358 551 F C 0.704 176.168 175.800 -0.560 0.000 1.161 551 F CA -0.781 56.830 58.000 -0.649 0.000 1.185 551 F CB 0.540 38.816 39.000 -1.206 0.000 1.421 551 F HN -0.022 nan 8.300 nan 0.000 0.576 552 D N 2.918 123.282 120.400 -0.060 0.000 2.265 552 D HA -0.183 2.973 4.640 -2.474 0.000 0.208 552 D C 1.985 178.321 176.300 0.060 0.000 0.977 552 D CA 1.085 55.097 54.000 0.020 0.000 0.871 552 D CB -0.012 40.840 40.800 0.087 0.000 0.925 552 D HN 0.725 nan 8.370 nan 0.000 0.485 553 W N 0.130 121.546 121.300 0.193 0.000 2.595 553 W HA -0.054 3.122 4.660 -2.474 0.000 0.257 553 W C 1.600 178.223 176.519 0.174 0.000 1.267 553 W CA -0.373 57.055 57.345 0.138 0.000 1.300 553 W CB -1.224 28.285 29.460 0.081 0.000 1.120 553 W HN -0.180 nan 8.180 nan 0.000 0.618 554 F N 3.812 123.447 119.950 -0.526 0.000 2.091 554 F HA -0.278 2.764 4.527 -2.474 0.000 0.299 554 F C 2.776 178.559 175.800 -0.027 0.000 1.103 554 F CA 3.362 61.120 58.000 -0.403 0.000 1.228 554 F CB -0.409 38.315 39.000 -0.461 0.000 0.984 554 F HN -0.118 nan 8.300 nan 0.000 0.477 555 K N -0.407 120.068 120.400 0.126 0.000 2.160 555 K HA -0.231 2.605 4.320 -2.474 0.000 0.206 555 K C 1.477 178.110 176.600 0.054 0.000 1.047 555 K CA 1.994 58.338 56.287 0.096 0.000 0.930 555 K CB -0.810 31.754 32.500 0.107 0.000 0.720 555 K HN 0.243 nan 8.250 nan 0.000 0.450 556 D N 1.320 121.775 120.400 0.093 0.000 2.309 556 D HA -0.094 3.061 4.640 -2.474 0.000 0.212 556 D C 1.926 178.264 176.300 0.064 0.000 0.968 556 D CA 0.817 54.877 54.000 0.100 0.000 0.882 556 D CB -0.062 40.833 40.800 0.158 0.000 0.918 556 D HN 0.297 nan 8.370 nan 0.000 0.503 557 L N 0.120 121.343 121.223 0.000 0.000 2.265 557 L HA -0.064 2.791 4.340 -2.474 0.000 0.215 557 L C 1.523 178.389 176.870 -0.005 0.000 1.117 557 L CA 0.832 55.640 54.840 -0.053 0.000 0.782 557 L CB -0.492 41.399 42.059 -0.279 0.000 0.914 557 L HN 0.107 nan 8.230 nan 0.000 0.441 558 G N 0.623 109.429 108.800 0.009 0.000 2.225 558 G HA2 -0.267 2.208 3.960 -2.474 0.000 0.264 558 G HA3 -0.267 2.208 3.960 -2.474 0.000 0.264 558 G C -0.079 174.887 174.900 0.111 0.000 1.060 558 G CA -0.151 44.994 45.100 0.075 0.000 0.833 558 G HN 0.224 nan 8.290 nan 0.000 0.498 559 L N -0.389 120.817 121.223 -0.030 0.000 2.322 559 L HA 0.814 3.670 4.340 -2.474 0.000 0.279 559 L C 0.539 177.274 176.870 -0.225 0.000 1.036 559 L CA -0.718 54.043 54.840 -0.132 0.000 0.807 559 L CB 1.815 43.734 42.059 -0.233 0.000 1.226 559 L HN 0.492 nan 8.230 nan 0.000 0.433 560 K N 1.616 121.684 120.400 -0.553 0.000 2.575 560 K HA 0.491 3.326 4.320 -2.474 0.000 0.279 560 K C -2.064 174.493 176.600 -0.073 0.000 0.969 560 K CA -1.016 55.094 56.287 -0.295 0.000 0.868 560 K CB 2.388 34.660 32.500 -0.380 0.000 1.457 560 K HN 0.579 nan 8.250 nan 0.000 0.426 561 W N 2.540 123.837 121.300 -0.005 0.000 3.062 561 W HA 0.390 3.569 4.660 -2.469 0.000 0.336 561 W C -1.213 175.436 176.519 0.216 0.000 1.224 561 W CA -0.927 56.525 57.345 0.177 0.000 1.159 561 W CB 1.801 31.219 29.460 -0.069 0.000 1.454 561 W HN 0.715 nan 8.180 nan 0.000 0.569 562 Y N 0.029 120.264 120.300 -0.109 0.000 2.307 562 Y HA 0.572 3.641 4.550 -2.468 0.000 0.324 562 Y C 0.949 177.041 175.900 0.320 0.000 1.238 562 Y CA -0.094 57.994 58.100 -0.020 0.000 1.280 562 Y CB 0.502 38.791 38.460 -0.284 0.000 1.248 562 Y HN 0.436 nan 8.280 nan 0.000 0.508 563 G N 1.577 110.587 108.800 0.351 0.000 2.683 563 G HA2 0.030 2.506 3.960 -2.474 0.000 0.213 563 G HA3 0.030 2.506 3.960 -2.474 0.000 0.213 563 G C -0.365 174.846 174.900 0.519 0.000 1.142 563 G CA -0.018 45.359 45.100 0.462 0.000 0.793 563 G HN 0.529 nan 8.290 nan 0.000 0.534 564 L N 2.562 124.053 121.223 0.446 0.000 2.283 564 L HA 0.471 3.327 4.340 -2.474 0.000 0.281 564 L C -2.330 174.689 176.870 0.249 0.000 1.033 564 L CA -2.636 52.379 54.840 0.291 0.000 0.848 564 L CB 1.664 43.837 42.059 0.190 0.000 1.226 564 L HN -0.188 nan 8.230 nan 0.000 0.429 565 P HA 0.311 nan 4.420 nan 0.000 0.287 565 P C -1.244 175.958 177.300 -0.163 0.000 1.307 565 P CA -0.315 62.645 63.100 -0.234 0.000 0.777 565 P CB 1.420 32.544 31.700 -0.961 0.000 0.883 566 A N 4.543 127.278 122.820 -0.141 0.000 2.943 566 A HA 0.329 3.165 4.320 -2.474 0.000 0.327 566 A C -0.139 177.202 177.584 -0.405 0.000 1.141 566 A CA -0.627 51.250 52.037 -0.267 0.000 0.773 566 A CB 0.397 19.265 19.000 -0.219 0.000 1.143 566 A HN 0.296 nan 8.150 nan 0.000 0.463 567 V N 2.531 122.069 119.914 -0.627 0.000 2.539 567 V HA 0.057 2.692 4.120 -2.474 0.000 0.300 567 V C 1.354 177.000 176.094 -0.747 0.000 1.019 567 V CA 1.670 63.541 62.300 -0.715 0.000 1.160 567 V CB 0.621 31.846 31.823 -0.997 0.000 0.901 567 V HN 1.043 nan 8.190 nan 0.000 0.481 568 S N 1.945 117.404 115.700 -0.401 0.000 2.666 568 S HA 0.047 3.032 4.470 -2.474 0.000 0.239 568 S C 0.873 175.391 174.600 -0.136 0.000 1.031 568 S CA 0.061 58.106 58.200 -0.258 0.000 1.015 568 S CB -0.300 62.790 63.200 -0.182 0.000 0.981 568 S HN 0.912 nan 8.310 nan 0.000 0.547 569 N N 0.581 119.199 118.700 -0.136 0.000 2.230 569 N HA 0.270 3.525 4.740 -2.474 0.000 0.202 569 N C 0.329 175.834 175.510 -0.008 0.000 1.119 569 N CA -0.397 52.608 53.050 -0.076 0.000 0.851 569 N CB 0.052 38.480 38.487 -0.100 0.000 0.990 569 N HN 0.301 nan 8.380 nan 0.000 0.497 570 M N 1.042 120.657 119.600 0.026 0.000 2.369 570 M HA 0.358 3.353 4.480 -2.474 0.000 0.291 570 M C -0.595 175.809 176.300 0.174 0.000 1.178 570 M CA -0.776 54.594 55.300 0.118 0.000 0.996 570 M CB 1.902 34.611 32.600 0.182 0.000 1.472 570 M HN 0.087 nan 8.290 nan 0.000 0.496 571 L N 2.086 123.416 121.223 0.178 0.000 2.356 571 L HA 0.540 3.395 4.340 -2.474 0.000 0.277 571 L C -1.604 175.352 176.870 0.144 0.000 0.996 571 L CA -0.974 53.958 54.840 0.152 0.000 0.822 571 L CB 1.498 43.603 42.059 0.077 0.000 1.256 571 L HN 0.564 nan 8.230 nan 0.000 0.413 572 L N 4.769 126.072 121.223 0.133 0.000 2.264 572 L HA 0.454 3.309 4.340 -2.474 0.000 0.289 572 L C -0.440 176.431 176.870 0.002 0.000 1.044 572 L CA 0.298 55.095 54.840 -0.072 0.000 0.807 572 L CB 1.340 43.332 42.059 -0.111 0.000 1.192 572 L HN 0.710 nan 8.230 nan 0.000 0.425 573 E N 5.777 125.906 120.200 -0.119 0.000 2.133 573 E HA 0.512 3.377 4.350 -2.474 0.000 0.274 573 E C -1.415 175.106 176.600 -0.132 0.000 0.930 573 E CA -0.468 55.882 56.400 -0.084 0.000 0.770 573 E CB 0.954 30.602 29.700 -0.086 0.000 1.104 573 E HN 0.711 nan 8.360 nan 0.000 0.403 574 I N 3.562 124.065 120.570 -0.111 0.000 2.478 574 I HA 0.304 2.989 4.170 -2.474 0.000 0.287 574 I C 0.700 176.618 176.117 -0.331 0.000 1.042 574 I CA -0.772 60.347 61.300 -0.302 0.000 1.067 574 I CB 2.019 39.827 38.000 -0.320 0.000 1.233 574 I HN 0.881 nan 8.210 nan 0.000 0.431 575 G N 4.287 112.859 108.800 -0.380 0.000 2.390 575 G HA2 -0.136 2.339 3.960 -2.474 0.000 0.299 575 G HA3 -0.136 2.339 3.960 -2.474 0.000 0.299 575 G C 1.053 176.001 174.900 0.081 0.000 1.002 575 G CA 0.912 45.970 45.100 -0.069 0.000 0.979 575 G HN 1.526 nan 8.290 nan 0.000 0.513 576 G N -1.907 106.895 108.800 0.003 0.000 2.284 576 G HA2 -0.261 2.215 3.960 -2.474 0.000 0.247 576 G HA3 -0.261 2.215 3.960 -2.474 0.000 0.247 576 G C 0.572 175.446 174.900 -0.043 0.000 1.012 576 G CA 0.487 45.599 45.100 0.019 0.000 0.618 576 G HN 1.316 nan 8.290 nan 0.000 0.521 577 L N 1.242 122.391 121.223 -0.124 0.000 2.397 577 L HA 0.500 3.355 4.340 -2.474 0.000 0.271 577 L C 0.343 176.982 176.870 -0.385 0.000 1.148 577 L CA -0.266 54.382 54.840 -0.321 0.000 0.825 577 L CB 0.822 42.574 42.059 -0.513 0.000 1.117 577 L HN 0.225 nan 8.230 nan 0.000 0.456 578 E N 3.173 123.097 120.200 -0.459 0.000 2.145 578 E HA 0.354 3.219 4.350 -2.474 0.000 0.270 578 E C -1.420 174.881 176.600 -0.499 0.000 0.906 578 E CA -0.392 55.804 56.400 -0.339 0.000 0.761 578 E CB 1.469 31.070 29.700 -0.165 0.000 1.116 578 E HN 0.287 nan 8.360 nan 0.000 0.408 579 F N 1.914 121.827 119.950 -0.062 0.000 2.293 579 F HA 0.090 3.131 4.527 -2.477 0.000 0.370 579 F C 1.497 177.314 175.800 0.029 0.000 1.090 579 F CA -0.520 57.461 58.000 -0.031 0.000 1.133 579 F CB 1.187 40.147 39.000 -0.067 0.000 1.360 579 F HN 0.434 nan 8.300 nan 0.000 0.489 580 S N 1.354 117.145 115.700 0.152 0.000 2.522 580 S HA 0.283 3.269 4.470 -2.474 0.000 0.227 580 S C 0.737 175.449 174.600 0.187 0.000 0.986 580 S CA 0.231 58.516 58.200 0.142 0.000 0.929 580 S CB 0.068 63.327 63.200 0.099 0.000 0.769 580 S HN 0.485 nan 8.310 nan 0.000 0.529 581 A N 0.985 123.964 122.820 0.266 0.000 2.466 581 A HA 0.588 3.424 4.320 -2.474 0.000 0.291 581 A C -0.117 177.688 177.584 0.368 0.000 1.234 581 A CA -0.646 51.581 52.037 0.316 0.000 0.752 581 A CB 0.196 19.413 19.000 0.361 0.000 1.153 581 A HN 1.004 nan 8.150 nan 0.000 0.458 582 C N 0.879 120.344 119.300 0.275 0.000 3.327 582 C HA 0.482 3.457 4.460 -2.474 0.000 0.192 582 C C -2.676 172.444 174.990 0.215 0.000 1.603 582 C CA -1.842 57.315 59.018 0.231 0.000 1.222 582 C CB -0.244 27.665 27.740 0.282 0.000 1.981 582 C HN 0.572 nan 8.230 nan 0.000 0.563 583 P HA 0.281 nan 4.420 nan 0.000 0.265 583 P C -0.629 176.680 177.300 0.014 0.000 1.193 583 P CA 1.005 64.057 63.100 -0.081 0.000 0.765 583 P CB 0.423 32.049 31.700 -0.123 0.000 0.823 584 F N 0.018 119.898 119.950 -0.117 0.000 2.576 584 F HA 0.755 3.798 4.527 -2.472 0.000 0.313 584 F C -0.612 175.088 175.800 -0.166 0.000 1.078 584 F CA -1.230 56.703 58.000 -0.112 0.000 0.921 584 F CB 1.578 40.383 39.000 -0.325 0.000 1.232 584 F HN 0.378 nan 8.300 nan 0.000 0.459 585 S N 0.579 116.367 115.700 0.146 0.000 2.595 585 S HA 0.985 3.971 4.470 -2.474 0.000 0.281 585 S C -0.632 173.916 174.600 -0.087 0.000 1.117 585 S CA -0.187 58.025 58.200 0.021 0.000 0.873 585 S CB 1.607 64.893 63.200 0.145 0.000 1.108 585 S HN 1.449 nan 8.310 nan 0.000 0.477 586 G N -0.129 108.565 108.800 -0.176 0.000 3.354 586 G HA2 0.720 3.196 3.960 -2.474 0.000 0.174 586 G HA3 0.720 3.196 3.960 -2.474 0.000 0.174 586 G C -1.719 173.117 174.900 -0.106 0.000 1.140 586 G CA -0.356 44.535 45.100 -0.349 0.000 0.897 586 G HN 1.123 nan 8.290 nan 0.000 0.685 587 W N -1.368 119.923 121.300 -0.016 0.000 3.083 587 W HA 0.792 3.966 4.660 -2.475 0.000 0.333 587 W C -1.459 175.044 176.519 -0.028 0.000 1.217 587 W CA -2.232 55.117 57.345 0.007 0.000 1.170 587 W CB 0.328 29.837 29.460 0.083 0.000 1.437 587 W HN 0.483 nan 8.180 nan 0.000 0.557 588 Y N 2.646 123.110 120.300 0.275 0.000 2.457 588 Y HA 0.219 3.284 4.550 -2.475 0.000 0.341 588 Y C 0.948 176.898 175.900 0.083 0.000 1.240 588 Y CA -0.301 57.845 58.100 0.077 0.000 1.437 588 Y CB 1.008 39.402 38.460 -0.110 0.000 1.328 588 Y HN 0.458 nan 8.280 nan 0.000 0.588 589 M N 2.214 121.951 119.600 0.228 0.000 2.268 589 M HA 0.364 3.360 4.480 -2.474 0.000 0.344 589 M C 1.057 177.350 176.300 -0.012 0.000 1.106 589 M CA -0.101 55.267 55.300 0.113 0.000 1.010 589 M CB 1.399 34.047 32.600 0.080 0.000 1.649 589 M HN 0.848 nan 8.290 nan 0.000 0.443 590 G N 1.630 110.381 108.800 -0.082 0.000 2.556 590 G HA2 -0.323 2.153 3.960 -2.474 0.000 0.220 590 G HA3 -0.323 2.153 3.960 -2.474 0.000 0.220 590 G C 1.150 175.894 174.900 -0.260 0.000 1.156 590 G CA 1.870 46.841 45.100 -0.215 0.000 0.766 590 G HN 0.901 nan 8.290 nan 0.000 0.583 591 T N -0.693 113.745 114.554 -0.194 0.000 2.849 591 T HA -0.095 2.770 4.350 -2.474 0.000 0.270 591 T C 1.941 176.478 174.700 -0.272 0.000 1.066 591 T CA 1.730 63.674 62.100 -0.260 0.000 1.130 591 T CB -0.357 68.320 68.868 -0.319 0.000 0.864 591 T HN 0.549 nan 8.240 nan 0.000 0.481 592 E N 0.862 120.925 120.200 -0.227 0.000 2.085 592 E HA -0.071 2.795 4.350 -2.474 0.000 0.194 592 E C 2.077 178.424 176.600 -0.421 0.000 0.994 592 E CA 1.500 57.779 56.400 -0.202 0.000 0.801 592 E CB -0.317 29.404 29.700 0.035 0.000 0.743 592 E HN 0.619 nan 8.360 nan 0.000 0.453 593 I N 0.044 120.191 120.570 -0.705 0.000 2.364 593 I HA -0.045 2.641 4.170 -2.474 0.000 0.241 593 I C 2.618 178.164 176.117 -0.951 0.000 1.082 593 I CA 0.856 61.445 61.300 -1.186 0.000 1.401 593 I CB -0.589 36.495 38.000 -1.528 0.000 1.126 593 I HN 0.097 nan 8.210 nan 0.000 0.429 594 G N 0.691 109.123 108.800 -0.613 0.000 2.442 594 G HA2 -0.152 2.324 3.960 -2.474 0.000 0.219 594 G HA3 -0.152 2.324 3.960 -2.474 0.000 0.219 594 G C 1.606 176.431 174.900 -0.125 0.000 1.141 594 G CA 1.162 46.109 45.100 -0.255 0.000 0.763 594 G HN 0.226 nan 8.290 nan 0.000 0.554 595 V N 0.127 119.923 119.914 -0.196 0.000 2.403 595 V HA 0.065 2.700 4.120 -2.474 0.000 0.239 595 V C 2.826 178.849 176.094 -0.119 0.000 1.041 595 V CA 1.053 63.270 62.300 -0.137 0.000 1.051 595 V CB -0.284 31.428 31.823 -0.185 0.000 0.704 595 V HN 0.122 nan 8.190 nan 0.000 0.472 596 R N 0.737 121.133 120.500 -0.173 0.000 2.052 596 R HA -0.037 2.819 4.340 -2.474 0.000 0.226 596 R C 1.963 178.208 176.300 -0.092 0.000 1.145 596 R CA 1.525 57.548 56.100 -0.128 0.000 0.952 596 R CB -1.107 29.106 30.300 -0.145 0.000 0.847 596 R HN 0.487 nan 8.270 nan 0.000 0.431 597 D N -0.008 120.253 120.400 -0.231 0.000 2.144 597 D HA -0.132 3.024 4.640 -2.474 0.000 0.200 597 D C 1.985 178.313 176.300 0.046 0.000 0.978 597 D CA 1.204 55.079 54.000 -0.209 0.000 0.833 597 D CB -0.216 40.093 40.800 -0.819 0.000 0.961 597 D HN 0.375 nan 8.370 nan 0.000 0.470 598 Y N -0.487 119.715 120.300 -0.164 0.000 2.397 598 Y HA 0.005 3.070 4.550 -2.475 0.000 0.292 598 Y C 2.073 178.016 175.900 0.071 0.000 1.115 598 Y CA 0.133 58.222 58.100 -0.020 0.000 1.208 598 Y CB 0.473 38.886 38.460 -0.079 0.000 1.046 598 Y HN 0.014 nan 8.280 nan 0.000 0.552 599 C N -0.769 118.638 119.300 0.178 0.000 3.228 599 C HA 0.174 3.150 4.460 -2.474 0.000 0.290 599 C C 0.218 175.255 174.990 0.078 0.000 1.301 599 C CA -0.710 58.381 59.018 0.120 0.000 1.703 599 C CB -0.746 27.040 27.740 0.077 0.000 2.141 599 C HN 0.224 nan 8.230 nan 0.000 0.656 600 D N 1.939 122.380 120.400 0.070 0.000 2.472 600 D HA 0.023 3.179 4.640 -2.474 0.000 0.237 600 D C 1.089 177.430 176.300 0.068 0.000 1.141 600 D CA 0.451 54.480 54.000 0.047 0.000 0.875 600 D CB 0.534 41.362 40.800 0.046 0.000 1.192 600 D HN 0.199 nan 8.370 nan 0.000 0.450 601 N N 0.299 119.027 118.700 0.048 0.000 2.244 601 N HA -0.137 3.118 4.740 -2.474 0.000 0.183 601 N C 1.246 176.788 175.510 0.053 0.000 1.016 601 N CA 0.698 53.779 53.050 0.053 0.000 0.866 601 N CB -0.042 38.469 38.487 0.040 0.000 0.980 601 N HN 0.376 nan 8.380 nan 0.000 0.430 602 S N -0.287 115.443 115.700 0.051 0.000 2.634 602 S HA 0.260 3.246 4.470 -2.474 0.000 0.221 602 S C 1.027 175.665 174.600 0.063 0.000 0.952 602 S CA -0.384 57.846 58.200 0.049 0.000 0.930 602 S CB 0.602 63.830 63.200 0.046 0.000 0.780 602 S HN -0.007 nan 8.310 nan 0.000 0.498 603 R N 0.251 120.806 120.500 0.092 0.000 2.769 603 R HA 0.391 3.247 4.340 -2.474 0.000 0.117 603 R C 0.583 176.949 176.300 0.111 0.000 1.152 603 R CA -0.557 55.630 56.100 0.145 0.000 0.887 603 R CB -1.141 29.301 30.300 0.236 0.000 1.099 603 R HN 0.293 nan 8.270 nan 0.000 0.398 604 Y N 1.864 122.275 120.300 0.185 0.000 2.639 604 Y HA -0.004 3.061 4.550 -2.476 0.000 0.297 604 Y C 0.556 176.525 175.900 0.116 0.000 1.151 604 Y CA 0.812 59.017 58.100 0.175 0.000 1.335 604 Y CB -0.634 37.996 38.460 0.283 0.000 0.994 604 Y HN 0.524 nan 8.280 nan 0.000 0.548 605 N N 1.231 120.055 118.700 0.207 0.000 2.725 605 N HA -0.231 3.024 4.740 -2.474 0.000 0.280 605 N C 0.533 176.130 175.510 0.146 0.000 1.017 605 N CA 0.325 53.461 53.050 0.144 0.000 0.813 605 N CB -0.862 37.681 38.487 0.093 0.000 0.931 605 N HN 0.631 nan 8.380 nan 0.000 0.570 606 I N -1.893 118.776 120.570 0.164 0.000 3.928 606 I HA 0.097 2.782 4.170 -2.474 0.000 0.335 606 I C 1.467 177.675 176.117 0.153 0.000 1.325 606 I CA -0.501 60.879 61.300 0.133 0.000 1.107 606 I CB 0.046 38.093 38.000 0.078 0.000 1.014 606 I HN 0.240 nan 8.210 nan 0.000 0.400 607 L N 1.179 122.507 121.223 0.175 0.000 1.970 607 L HA -0.186 2.669 4.340 -2.474 0.000 0.212 607 L C 2.642 179.706 176.870 0.322 0.000 1.071 607 L CA 1.988 56.966 54.840 0.229 0.000 0.751 607 L CB -0.525 41.639 42.059 0.176 0.000 0.889 607 L HN 0.354 nan 8.230 nan 0.000 0.432 608 E N -0.215 120.181 120.200 0.327 0.000 2.048 608 E HA -0.342 2.524 4.350 -2.474 0.000 0.202 608 E C 2.031 178.690 176.600 0.098 0.000 1.021 608 E CA 1.831 58.372 56.400 0.236 0.000 0.825 608 E CB -0.220 29.556 29.700 0.127 0.000 0.756 608 E HN 0.434 nan 8.360 nan 0.000 0.454 609 E N 0.518 120.763 120.200 0.076 0.000 2.108 609 E HA -0.248 2.617 4.350 -2.474 0.000 0.203 609 E C 2.096 178.715 176.600 0.032 0.000 1.022 609 E CA 1.776 58.193 56.400 0.027 0.000 0.823 609 E CB 0.055 29.779 29.700 0.039 0.000 0.744 609 E HN 0.075 nan 8.360 nan 0.000 0.456 610 V N 0.778 120.776 119.914 0.140 0.000 2.427 610 V HA -0.206 2.429 4.120 -2.474 0.000 0.248 610 V C 2.380 178.580 176.094 0.177 0.000 1.051 610 V CA 1.613 64.066 62.300 0.255 0.000 1.048 610 V CB -0.611 31.452 31.823 0.399 0.000 0.666 610 V HN 0.454 nan 8.190 nan 0.000 0.456 611 A N -0.188 122.738 122.820 0.178 0.000 1.930 611 A HA -0.192 2.644 4.320 -2.474 0.000 0.217 611 A C 2.286 179.825 177.584 -0.075 0.000 1.175 611 A CA 1.704 53.827 52.037 0.143 0.000 0.627 611 A CB -0.337 18.840 19.000 0.296 0.000 0.815 611 A HN 0.535 nan 8.150 nan 0.000 0.443 612 K N -0.103 120.212 120.400 -0.142 0.000 1.985 612 K HA -0.120 2.715 4.320 -2.474 0.000 0.210 612 K C 1.992 178.391 176.600 -0.336 0.000 1.047 612 K CA 1.434 57.586 56.287 -0.225 0.000 0.932 612 K CB -0.181 32.202 32.500 -0.195 0.000 0.716 612 K HN 0.162 nan 8.250 nan 0.000 0.439 613 K N 0.609 120.719 120.400 -0.484 0.000 2.160 613 K HA -0.136 2.700 4.320 -2.474 0.000 0.206 613 K C 1.922 177.917 176.600 -1.008 0.000 1.047 613 K CA 1.511 57.200 56.287 -0.998 0.000 0.930 613 K CB -0.163 31.290 32.500 -1.746 0.000 0.720 613 K HN 0.306 nan 8.250 nan 0.000 0.450 614 M N -0.092 119.186 119.600 -0.537 0.000 2.558 614 M HA -0.057 2.939 4.480 -2.474 0.000 0.255 614 M C -0.204 175.953 176.300 -0.238 0.000 1.113 614 M CA 0.293 55.417 55.300 -0.294 0.000 1.097 614 M CB -0.217 32.372 32.600 -0.020 0.000 1.426 614 M HN 0.034 nan 8.290 nan 0.000 0.488 615 D N 1.786 122.035 120.400 -0.251 0.000 2.705 615 D HA -0.148 3.008 4.640 -2.474 0.000 0.240 615 D C -1.066 175.158 176.300 -0.127 0.000 1.137 615 D CA 0.421 54.305 54.000 -0.193 0.000 0.677 615 D CB -0.837 39.849 40.800 -0.189 0.000 1.049 615 D HN 0.289 nan 8.370 nan 0.000 0.427 616 L N 0.199 121.360 121.223 -0.104 0.000 2.360 616 L HA 0.376 3.231 4.340 -2.474 0.000 0.271 616 L C 0.905 177.707 176.870 -0.113 0.000 1.057 616 L CA -0.961 53.855 54.840 -0.041 0.000 0.803 616 L CB 0.867 42.976 42.059 0.082 0.000 1.207 616 L HN 0.037 nan 8.230 nan 0.000 0.445 617 D N 2.426 122.789 120.400 -0.061 0.000 2.398 617 D HA 0.067 3.222 4.640 -2.474 0.000 0.250 617 D C 0.484 176.655 176.300 -0.215 0.000 1.287 617 D CA 0.318 54.257 54.000 -0.101 0.000 0.992 617 D CB 0.561 41.349 40.800 -0.020 0.000 1.071 617 D HN 0.361 nan 8.370 nan 0.000 0.514 618 M N 2.584 121.890 119.600 -0.490 0.000 2.581 618 M HA 0.125 3.121 4.480 -2.474 0.000 0.224 618 M C 1.695 177.721 176.300 -0.457 0.000 1.171 618 M CA -0.051 54.632 55.300 -1.029 0.000 0.993 618 M CB 0.368 32.169 32.600 -1.331 0.000 1.685 618 M HN 0.189 nan 8.290 nan 0.000 0.479 619 R N 1.546 121.931 120.500 -0.193 0.000 2.062 619 R HA -0.011 2.844 4.340 -2.474 0.000 0.229 619 R C 0.189 176.512 176.300 0.039 0.000 1.128 619 R CA 0.970 57.029 56.100 -0.068 0.000 0.960 619 R CB 0.064 30.335 30.300 -0.048 0.000 0.855 619 R HN 0.356 nan 8.270 nan 0.000 0.432 620 K N 0.170 120.630 120.400 0.100 0.000 2.292 620 K HA 0.241 3.076 4.320 -2.474 0.000 0.257 620 K C 0.569 177.328 176.600 0.265 0.000 0.940 620 K CA -0.334 56.044 56.287 0.151 0.000 0.811 620 K CB 1.880 34.437 32.500 0.095 0.000 1.120 620 K HN -0.114 nan 8.250 nan 0.000 0.428 621 T N -1.536 113.154 114.554 0.227 0.000 2.803 621 T HA -0.248 2.617 4.350 -2.474 0.000 0.269 621 T C 1.839 176.589 174.700 0.083 0.000 1.052 621 T CA 1.761 63.958 62.100 0.161 0.000 1.136 621 T CB -0.560 68.348 68.868 0.066 0.000 0.864 621 T HN 0.650 nan 8.240 nan 0.000 0.467 622 S N 1.897 117.648 115.700 0.085 0.000 2.547 622 S HA -0.055 2.930 4.470 -2.474 0.000 0.235 622 S C 2.072 176.717 174.600 0.074 0.000 0.980 622 S CA 0.812 59.046 58.200 0.057 0.000 0.941 622 S CB -0.909 62.319 63.200 0.047 0.000 0.763 622 S HN 0.800 nan 8.310 nan 0.000 0.532 623 S N 1.650 117.431 115.700 0.135 0.000 2.522 623 S HA 0.232 3.218 4.470 -2.474 0.000 0.227 623 S C 0.969 175.649 174.600 0.132 0.000 0.986 623 S CA 0.226 58.514 58.200 0.147 0.000 0.929 623 S CB -0.969 62.357 63.200 0.211 0.000 0.769 623 S HN 0.639 nan 8.310 nan 0.000 0.529 624 L N 0.858 122.123 121.223 0.070 0.000 3.717 624 L HA -0.177 2.678 4.340 -2.474 0.000 0.414 624 L C 1.647 178.511 176.870 -0.010 0.000 1.228 624 L CA 0.670 55.488 54.840 -0.036 0.000 0.918 624 L CB -2.490 39.565 42.059 -0.007 0.000 1.865 624 L HN 0.723 nan 8.230 nan 0.000 0.922 625 W N 0.041 121.359 121.300 0.029 0.000 2.358 625 W HA -0.147 3.028 4.660 -2.475 0.000 0.303 625 W C 1.765 178.313 176.519 0.048 0.000 1.208 625 W CA 1.340 58.706 57.345 0.035 0.000 1.274 625 W CB -0.786 28.687 29.460 0.022 0.000 1.138 625 W HN 0.261 nan 8.180 nan 0.000 0.515 626 K N 1.028 120.941 120.400 -0.812 0.000 2.063 626 K HA -0.186 2.649 4.320 -2.474 0.000 0.208 626 K C 1.532 177.995 176.600 -0.228 0.000 1.048 626 K CA 2.473 58.351 56.287 -0.681 0.000 0.928 626 K CB -0.355 31.581 32.500 -0.941 0.000 0.713 626 K HN 0.078 nan 8.250 nan 0.000 0.442 627 D N 0.508 120.795 120.400 -0.188 0.000 2.097 627 D HA -0.137 3.019 4.640 -2.474 0.000 0.197 627 D C 2.037 178.345 176.300 0.014 0.000 0.984 627 D CA 0.981 54.937 54.000 -0.074 0.000 0.826 627 D CB -0.034 40.727 40.800 -0.065 0.000 0.973 627 D HN 0.180 nan 8.370 nan 0.000 0.460 628 Q N 0.299 120.133 119.800 0.056 0.000 2.061 628 Q HA -0.171 2.685 4.340 -2.474 0.000 0.204 628 Q C 2.335 178.435 176.000 0.167 0.000 0.984 628 Q CA 1.498 57.373 55.803 0.119 0.000 0.846 628 Q CB -0.263 28.566 28.738 0.150 0.000 0.902 628 Q HN 0.314 nan 8.270 nan 0.000 0.421 629 A N 0.990 123.928 122.820 0.196 0.000 1.877 629 A HA -0.185 2.650 4.320 -2.474 0.000 0.216 629 A C 2.093 179.805 177.584 0.213 0.000 1.186 629 A CA 1.227 53.420 52.037 0.260 0.000 0.620 629 A CB -0.755 18.426 19.000 0.301 0.000 0.822 629 A HN 0.339 nan 8.150 nan 0.000 0.443 630 L N 0.228 121.526 121.223 0.126 0.000 2.021 630 L HA -0.195 2.660 4.340 -2.474 0.000 0.215 630 L C 2.422 179.346 176.870 0.089 0.000 1.074 630 L CA 2.292 57.184 54.840 0.085 0.000 0.760 630 L CB -0.632 41.433 42.059 0.010 0.000 0.889 630 L HN 0.195 nan 8.230 nan 0.000 0.433 631 V N -0.338 119.629 119.914 0.089 0.000 2.255 631 V HA -0.270 2.365 4.120 -2.474 0.000 0.247 631 V C 2.648 178.800 176.094 0.097 0.000 1.051 631 V CA 1.937 64.288 62.300 0.085 0.000 1.018 631 V CB -0.838 31.039 31.823 0.091 0.000 0.641 631 V HN 0.452 nan 8.190 nan 0.000 0.445 632 E N 0.129 120.428 120.200 0.165 0.000 2.049 632 E HA -0.221 2.644 4.350 -2.474 0.000 0.198 632 E C 2.167 178.822 176.600 0.091 0.000 1.007 632 E CA 1.690 58.211 56.400 0.202 0.000 0.809 632 E CB -0.512 29.418 29.700 0.383 0.000 0.749 632 E HN 0.587 nan 8.360 nan 0.000 0.450 633 I N 1.684 122.373 120.570 0.199 0.000 2.113 633 I HA -0.328 2.357 4.170 -2.474 0.000 0.242 633 I C 2.150 178.321 176.117 0.091 0.000 1.064 633 I CA 1.205 62.650 61.300 0.241 0.000 1.320 633 I CB -0.417 37.780 38.000 0.329 0.000 1.028 633 I HN 0.115 nan 8.210 nan 0.000 0.406 634 N N 0.701 119.429 118.700 0.048 0.000 2.289 634 N HA -0.111 3.145 4.740 -2.474 0.000 0.184 634 N C 1.934 177.408 175.510 -0.060 0.000 1.016 634 N CA 1.235 54.276 53.050 -0.015 0.000 0.872 634 N CB -0.027 38.448 38.487 -0.019 0.000 0.973 634 N HN 0.406 nan 8.380 nan 0.000 0.433 635 I N 1.098 121.601 120.570 -0.112 0.000 2.315 635 I HA -0.201 2.485 4.170 -2.474 0.000 0.248 635 I C 2.383 178.314 176.117 -0.311 0.000 1.117 635 I CA 0.543 61.717 61.300 -0.211 0.000 1.404 635 I CB -0.154 37.660 38.000 -0.310 0.000 1.071 635 I HN 0.049 nan 8.210 nan 0.000 0.419 636 A N 0.354 122.915 122.820 -0.430 0.000 1.877 636 A HA -0.151 2.685 4.320 -2.474 0.000 0.216 636 A C 2.410 179.968 177.584 -0.043 0.000 1.186 636 A CA 1.612 53.400 52.037 -0.416 0.000 0.620 636 A CB -0.932 17.641 19.000 -0.712 0.000 0.822 636 A HN 0.219 nan 8.150 nan 0.000 0.443 637 V N 0.221 120.142 119.914 0.011 0.000 2.255 637 V HA -0.293 2.343 4.120 -2.474 0.000 0.247 637 V C 2.602 178.709 176.094 0.022 0.000 1.051 637 V CA 2.161 64.485 62.300 0.041 0.000 1.018 637 V CB -0.818 30.928 31.823 -0.128 0.000 0.641 637 V HN 0.580 nan 8.190 nan 0.000 0.445 638 L N -1.434 119.762 121.223 -0.046 0.000 2.046 638 L HA -0.218 2.637 4.340 -2.474 0.000 0.208 638 L C 2.496 179.392 176.870 0.043 0.000 1.077 638 L CA 2.005 56.829 54.840 -0.026 0.000 0.747 638 L CB -0.712 41.328 42.059 -0.032 0.000 0.896 638 L HN 0.428 nan 8.230 nan 0.000 0.432 639 Y N 0.530 120.778 120.300 -0.087 0.000 2.181 639 Y HA -0.248 2.818 4.550 -2.474 0.000 0.288 639 Y C 2.756 178.643 175.900 -0.022 0.000 1.146 639 Y CA 1.670 59.712 58.100 -0.097 0.000 1.164 639 Y CB -0.223 38.105 38.460 -0.219 0.000 0.982 639 Y HN 0.063 nan 8.280 nan 0.000 0.515 640 S N 0.214 115.896 115.700 -0.029 0.000 2.348 640 S HA -0.168 2.818 4.470 -2.474 0.000 0.221 640 S C 1.791 176.369 174.600 -0.037 0.000 1.033 640 S CA 1.540 59.709 58.200 -0.051 0.000 1.010 640 S CB -0.827 62.456 63.200 0.138 0.000 0.891 640 S HN 0.428 nan 8.310 nan 0.000 0.442 641 F N 2.021 121.908 119.950 -0.105 0.000 2.095 641 F HA -0.151 2.892 4.527 -2.475 0.000 0.298 641 F C 2.705 178.438 175.800 -0.112 0.000 1.104 641 F CA 1.263 59.219 58.000 -0.074 0.000 1.232 641 F CB -0.780 38.200 39.000 -0.034 0.000 0.987 641 F HN 0.236 nan 8.300 nan 0.000 0.475 642 Q N -0.740 119.089 119.800 0.049 0.000 2.124 642 Q HA -0.164 2.692 4.340 -2.474 0.000 0.202 642 Q C 2.399 178.308 176.000 -0.152 0.000 0.977 642 Q CA 1.716 57.486 55.803 -0.055 0.000 0.850 642 Q CB -0.343 28.352 28.738 -0.072 0.000 0.901 642 Q HN 0.280 nan 8.270 nan 0.000 0.429 643 S N 1.119 116.650 115.700 -0.282 0.000 2.370 643 S HA -0.130 2.855 4.470 -2.474 0.000 0.226 643 S C 0.911 175.398 174.600 -0.189 0.000 1.033 643 S CA 1.377 59.381 58.200 -0.325 0.000 1.011 643 S CB -0.126 62.773 63.200 -0.501 0.000 0.852 643 S HN 0.357 nan 8.310 nan 0.000 0.457 644 D N 0.371 120.670 120.400 -0.168 0.000 2.325 644 D HA 0.199 3.355 4.640 -2.474 0.000 0.225 644 D C 0.151 176.385 176.300 -0.109 0.000 1.096 644 D CA 0.124 54.042 54.000 -0.137 0.000 0.844 644 D CB -0.050 40.648 40.800 -0.170 0.000 0.925 644 D HN 0.058 nan 8.370 nan 0.000 0.513 645 K N -0.592 119.753 120.400 -0.092 0.000 3.035 645 K HA -0.137 2.698 4.320 -2.474 0.000 0.262 645 K C -0.887 175.681 176.600 -0.052 0.000 1.024 645 K CA 0.212 56.459 56.287 -0.068 0.000 0.748 645 K CB -1.585 30.876 32.500 -0.065 0.000 1.247 645 K HN 0.047 nan 8.250 nan 0.000 0.482 646 V N 1.117 121.009 119.914 -0.035 0.000 2.394 646 V HA 0.212 2.847 4.120 -2.474 0.000 0.282 646 V C 0.795 176.968 176.094 0.132 0.000 1.031 646 V CA -0.724 61.586 62.300 0.016 0.000 0.881 646 V CB 1.810 33.569 31.823 -0.106 0.000 0.982 646 V HN 0.285 nan 8.190 nan 0.000 0.451 647 T N 6.597 121.195 114.554 0.075 0.000 2.905 647 T HA 0.380 3.245 4.350 -2.474 0.000 0.299 647 T C -0.226 174.555 174.700 0.135 0.000 1.024 647 T CA 0.880 62.965 62.100 -0.026 0.000 1.151 647 T CB 0.027 68.763 68.868 -0.221 0.000 0.987 647 T HN 0.589 nan 8.240 nan 0.000 0.535 648 I N 2.319 122.905 120.570 0.026 0.000 2.882 648 I HA 0.576 3.261 4.170 -2.474 0.000 0.298 648 I C -1.640 174.495 176.117 0.029 0.000 1.462 648 I CA -0.902 60.444 61.300 0.077 0.000 1.000 648 I CB 1.836 39.814 38.000 -0.037 0.000 1.340 648 I HN 0.451 nan 8.210 nan 0.000 0.462 649 V N 5.226 125.204 119.914 0.108 0.000 2.656 649 V HA 0.498 3.133 4.120 -2.474 0.000 0.307 649 V C -1.142 174.991 176.094 0.065 0.000 1.051 649 V CA -0.267 62.091 62.300 0.097 0.000 0.893 649 V CB 2.267 34.217 31.823 0.212 0.000 0.999 649 V HN 0.874 nan 8.190 nan 0.000 0.426 650 D N 3.826 124.245 120.400 0.032 0.000 2.329 650 D HA 0.194 3.350 4.640 -2.474 0.000 0.246 650 D C 1.273 177.566 176.300 -0.012 0.000 1.111 650 D CA 0.072 54.077 54.000 0.007 0.000 0.941 650 D CB 0.509 41.283 40.800 -0.044 0.000 1.169 650 D HN 0.738 nan 8.370 nan 0.000 0.441 651 H N 0.239 119.223 119.070 -0.143 0.000 2.456 651 H HA -0.158 2.913 4.556 -2.474 0.000 0.296 651 H C 0.975 176.204 175.328 -0.165 0.000 1.079 651 H CA 1.350 57.288 56.048 -0.182 0.000 1.322 651 H CB -0.601 28.996 29.762 -0.275 0.000 1.388 651 H HN 0.530 nan 8.280 nan 0.000 0.538 652 H N 0.798 119.676 119.070 -0.319 0.000 2.299 652 H HA -0.077 2.995 4.556 -2.474 0.000 0.302 652 H C 2.523 177.828 175.328 -0.038 0.000 1.078 652 H CA 1.489 57.437 56.048 -0.167 0.000 1.323 652 H CB -0.308 29.318 29.762 -0.228 0.000 1.381 652 H HN 0.409 nan 8.280 nan 0.000 0.498 653 S N 0.586 116.338 115.700 0.087 0.000 2.368 653 S HA -0.123 2.862 4.470 -2.474 0.000 0.225 653 S C 2.412 177.077 174.600 0.109 0.000 1.030 653 S CA 1.191 59.441 58.200 0.083 0.000 0.999 653 S CB -0.300 62.937 63.200 0.061 0.000 0.844 653 S HN 0.465 nan 8.310 nan 0.000 0.459 654 A N 0.930 123.817 122.820 0.111 0.000 1.902 654 A HA -0.066 2.770 4.320 -2.474 0.000 0.217 654 A C 2.498 180.185 177.584 0.172 0.000 1.181 654 A CA 2.365 54.490 52.037 0.148 0.000 0.623 654 A CB -1.648 17.431 19.000 0.132 0.000 0.818 654 A HN 0.791 nan 8.150 nan 0.000 0.443 655 T N -2.000 112.641 114.554 0.145 0.000 2.821 655 T HA -0.140 2.725 4.350 -2.474 0.000 0.267 655 T C 1.755 176.587 174.700 0.220 0.000 1.046 655 T CA 1.410 63.620 62.100 0.183 0.000 1.139 655 T CB -0.350 68.597 68.868 0.131 0.000 0.871 655 T HN 0.621 nan 8.240 nan 0.000 0.454 656 E N 1.203 121.503 120.200 0.166 0.000 2.058 656 E HA -0.155 2.711 4.350 -2.474 0.000 0.194 656 E C 2.319 179.005 176.600 0.142 0.000 0.997 656 E CA 1.388 57.872 56.400 0.140 0.000 0.801 656 E CB -0.269 29.494 29.700 0.105 0.000 0.746 656 E HN 0.528 nan 8.360 nan 0.000 0.450 657 S N 0.074 115.868 115.700 0.156 0.000 2.382 657 S HA -0.138 2.848 4.470 -2.474 0.000 0.228 657 S C 1.462 176.170 174.600 0.181 0.000 1.027 657 S CA 1.000 59.291 58.200 0.151 0.000 0.991 657 S CB -0.405 62.889 63.200 0.158 0.000 0.823 657 S HN 0.369 nan 8.310 nan 0.000 0.469 658 F N 2.252 122.271 119.950 0.115 0.000 2.171 658 F HA -0.069 2.973 4.527 -2.474 0.000 0.300 658 F C 1.834 177.729 175.800 0.159 0.000 1.090 658 F CA 0.912 58.999 58.000 0.146 0.000 1.293 658 F CB -0.231 38.837 39.000 0.113 0.000 1.013 658 F HN 0.097 nan 8.300 nan 0.000 0.486 659 I N 0.665 121.287 120.570 0.087 0.000 2.179 659 I HA -0.301 2.385 4.170 -2.474 0.000 0.242 659 I C 2.435 178.518 176.117 -0.057 0.000 1.088 659 I CA 1.501 62.807 61.300 0.011 0.000 1.357 659 I CB -1.340 36.720 38.000 0.101 0.000 1.051 659 I HN 0.200 nan 8.210 nan 0.000 0.409 660 K N 0.123 120.522 120.400 -0.000 0.000 2.063 660 K HA -0.285 2.551 4.320 -2.474 0.000 0.208 660 K C 2.355 178.941 176.600 -0.023 0.000 1.048 660 K CA 1.850 58.138 56.287 0.002 0.000 0.928 660 K CB -0.258 32.266 32.500 0.039 0.000 0.713 660 K HN 0.300 nan 8.250 nan 0.000 0.442 661 H N 0.317 119.298 119.070 -0.149 0.000 2.353 661 H HA -0.055 3.017 4.556 -2.474 0.000 0.300 661 H C 2.008 177.194 175.328 -0.237 0.000 1.090 661 H CA 2.268 58.205 56.048 -0.186 0.000 1.327 661 H CB -0.096 29.528 29.762 -0.230 0.000 1.383 661 H HN 0.153 nan 8.280 nan 0.000 0.508 662 M N 0.141 119.437 119.600 -0.508 0.000 2.080 662 M HA -0.194 2.802 4.480 -2.474 0.000 0.260 662 M C 2.155 178.411 176.300 -0.074 0.000 1.068 662 M CA 2.187 57.276 55.300 -0.351 0.000 1.109 662 M CB -0.144 32.303 32.600 -0.255 0.000 1.342 662 M HN 0.482 nan 8.290 nan 0.000 0.405 663 E N -0.084 120.062 120.200 -0.089 0.000 2.077 663 E HA -0.197 2.669 4.350 -2.474 0.000 0.193 663 E C 1.713 178.303 176.600 -0.016 0.000 0.989 663 E CA 1.143 57.527 56.400 -0.027 0.000 0.800 663 E CB -0.326 29.347 29.700 -0.044 0.000 0.746 663 E HN 0.522 nan 8.360 nan 0.000 0.452 664 N N 1.038 119.694 118.700 -0.073 0.000 2.069 664 N HA -0.165 3.091 4.740 -2.474 0.000 0.191 664 N C 1.712 177.163 175.510 -0.099 0.000 1.031 664 N CA 1.000 54.014 53.050 -0.061 0.000 0.852 664 N CB -0.251 38.215 38.487 -0.035 0.000 1.018 664 N HN 0.177 nan 8.380 nan 0.000 0.423 665 E N 0.225 120.283 120.200 -0.237 0.000 2.077 665 E HA -0.151 2.714 4.350 -2.474 0.000 0.193 665 E C 2.013 178.484 176.600 -0.214 0.000 0.989 665 E CA 0.834 57.059 56.400 -0.292 0.000 0.800 665 E CB -0.486 28.909 29.700 -0.509 0.000 0.746 665 E HN 0.487 nan 8.360 nan 0.000 0.452 666 Y N 1.021 121.223 120.300 -0.163 0.000 2.165 666 Y HA -0.190 2.875 4.550 -2.474 0.000 0.286 666 Y C 2.723 178.579 175.900 -0.074 0.000 1.155 666 Y CA 1.859 59.901 58.100 -0.097 0.000 1.164 666 Y CB -0.204 38.209 38.460 -0.078 0.000 0.978 666 Y HN -0.011 nan 8.280 nan 0.000 0.513 667 R N -0.735 119.806 120.500 0.069 0.000 2.092 667 R HA -0.130 2.726 4.340 -2.474 0.000 0.231 667 R C 1.393 177.688 176.300 -0.008 0.000 1.119 667 R CA 1.859 57.976 56.100 0.029 0.000 0.970 667 R CB -0.509 29.802 30.300 0.020 0.000 0.864 667 R HN 0.367 nan 8.270 nan 0.000 0.440 668 C N -0.862 118.419 119.300 -0.032 0.000 2.906 668 C HA 0.385 3.360 4.460 -2.474 0.000 0.274 668 C C 1.866 176.820 174.990 -0.060 0.000 1.257 668 C CA -0.483 58.515 59.018 -0.032 0.000 1.695 668 C CB -0.379 27.356 27.740 -0.008 0.000 1.958 668 C HN 0.503 nan 8.230 nan 0.000 0.619 669 R N -0.076 120.359 120.500 -0.109 0.000 2.555 669 R HA 0.261 3.116 4.340 -2.474 0.000 0.312 669 R C 1.321 177.513 176.300 -0.180 0.000 0.938 669 R CA 0.880 56.896 56.100 -0.140 0.000 1.112 669 R CB 0.471 30.663 30.300 -0.180 0.000 1.535 669 R HN 0.358 nan 8.270 nan 0.000 0.525 670 G N 0.157 108.842 108.800 -0.192 0.000 2.143 670 G HA2 -0.161 2.315 3.960 -2.474 0.000 0.249 670 G HA3 -0.161 2.315 3.960 -2.474 0.000 0.249 670 G C 0.163 174.822 174.900 -0.401 0.000 0.981 670 G CA 0.180 45.152 45.100 -0.214 0.000 0.665 670 G HN 0.830 nan 8.290 nan 0.000 0.528 671 G N -2.445 105.935 108.800 -0.700 0.000 2.337 671 G HA2 0.529 3.004 3.960 -2.474 0.000 0.298 671 G HA3 0.529 3.004 3.960 -2.474 0.000 0.298 671 G C -0.859 173.581 174.900 -0.766 0.000 1.335 671 G CA 0.423 44.828 45.100 -1.159 0.000 0.875 671 G HN 1.897 nan 8.290 nan 0.000 0.579 672 C N 2.184 121.176 119.300 -0.514 0.000 2.968 672 C HA 0.643 3.618 4.460 -2.474 0.000 0.389 672 C C -2.537 172.355 174.990 -0.162 0.000 1.068 672 C CA -1.064 57.807 59.018 -0.244 0.000 1.272 672 C CB 0.911 28.536 27.740 -0.192 0.000 1.711 672 C HN 0.716 nan 8.230 nan 0.000 0.501 673 P HA 0.392 nan 4.420 nan 0.000 0.267 673 P C -0.605 176.565 177.300 -0.217 0.000 1.205 673 P CA 0.646 63.302 63.100 -0.740 0.000 0.765 673 P CB 1.073 32.181 31.700 -0.986 0.000 0.828 674 A N 2.500 125.264 122.820 -0.094 0.000 2.488 674 A HA 0.420 3.256 4.320 -2.474 0.000 0.298 674 A C -1.182 176.445 177.584 0.072 0.000 1.044 674 A CA -0.549 51.532 52.037 0.074 0.000 0.693 674 A CB 1.334 20.509 19.000 0.292 0.000 1.272 674 A HN 0.447 nan 8.150 nan 0.000 0.402 675 D N 1.906 122.341 120.400 0.059 0.000 2.467 675 D HA 0.166 3.321 4.640 -2.474 0.000 0.220 675 D C 0.784 177.212 176.300 0.213 0.000 1.103 675 D CA -0.539 53.532 54.000 0.118 0.000 0.886 675 D CB 0.288 41.111 40.800 0.038 0.000 1.025 675 D HN 0.574 nan 8.370 nan 0.000 0.514 676 W N 3.823 125.155 121.300 0.053 0.000 2.305 676 W HA -0.284 2.892 4.660 -2.474 0.000 0.308 676 W C 1.700 178.252 176.519 0.055 0.000 1.226 676 W CA 1.341 58.708 57.345 0.036 0.000 1.253 676 W CB -0.002 29.459 29.460 0.002 0.000 1.146 676 W HN 0.311 nan 8.180 nan 0.000 0.507 677 V N -0.578 119.630 119.914 0.490 0.000 2.453 677 V HA -0.320 2.315 4.120 -2.474 0.000 0.252 677 V C 1.511 177.719 176.094 0.191 0.000 1.068 677 V CA 2.112 64.638 62.300 0.376 0.000 1.070 677 V CB -0.899 31.151 31.823 0.379 0.000 0.664 677 V HN 0.325 nan 8.190 nan 0.000 0.461 678 W N -1.565 119.722 121.300 -0.021 0.000 2.762 678 W HA 0.254 3.429 4.660 -2.476 0.000 0.265 678 W C 2.153 178.568 176.519 -0.173 0.000 1.263 678 W CA -0.086 57.215 57.345 -0.075 0.000 1.411 678 W CB -0.017 29.419 29.460 -0.040 0.000 1.065 678 W HN 0.069 nan 8.180 nan 0.000 0.609 679 I N -0.067 120.480 120.570 -0.037 0.000 2.353 679 I HA -0.080 2.605 4.170 -2.474 0.000 0.248 679 I C 0.650 176.576 176.117 -0.319 0.000 1.119 679 I CA 0.826 61.975 61.300 -0.252 0.000 1.417 679 I CB -1.508 36.262 38.000 -0.384 0.000 1.078 679 I HN -0.421 nan 8.210 nan 0.000 0.421 680 V N 3.954 123.584 119.914 -0.473 0.000 2.485 680 V HA 0.062 2.698 4.120 -2.474 0.000 0.287 680 V C -1.885 174.026 176.094 -0.304 0.000 1.022 680 V CA -0.984 61.015 62.300 -0.502 0.000 1.067 680 V CB 0.004 31.268 31.823 -0.930 0.000 0.967 680 V HN 0.123 nan 8.190 nan 0.000 0.479 681 P HA 0.101 nan 4.420 nan 0.000 0.268 681 P C -1.808 175.359 177.300 -0.222 0.000 1.208 681 P CA -0.996 61.977 63.100 -0.213 0.000 0.777 681 P CB 0.072 31.651 31.700 -0.201 0.000 0.875 682 P HA -0.009 nan 4.420 nan 0.000 0.242 682 P C -0.012 177.173 177.300 -0.191 0.000 1.197 682 P CA 1.173 64.151 63.100 -0.203 0.000 0.765 682 P CB 0.001 31.575 31.700 -0.209 0.000 0.936 683 M N -5.179 114.274 119.600 -0.245 0.000 2.575 683 M HA 0.516 3.511 4.480 -2.474 0.000 0.284 683 M C -0.188 176.003 176.300 -0.181 0.000 1.253 683 M CA -0.709 54.465 55.300 -0.210 0.000 0.861 683 M CB 1.833 34.282 32.600 -0.251 0.000 1.733 683 M HN -0.403 nan 8.290 nan 0.000 0.462 684 S N 0.523 116.173 115.700 -0.084 0.000 3.477 684 S HA -0.193 2.792 4.470 -2.474 0.000 0.357 684 S C 1.150 175.735 174.600 -0.024 0.000 1.083 684 S CA 0.914 59.109 58.200 -0.008 0.000 1.042 684 S CB -1.907 61.368 63.200 0.126 0.000 0.911 684 S HN 1.192 nan 8.310 nan 0.000 0.490 685 G N 2.277 111.035 108.800 -0.070 0.000 2.681 685 G HA2 -0.366 2.110 3.960 -2.474 0.000 0.220 685 G HA3 -0.366 2.110 3.960 -2.474 0.000 0.220 685 G C 1.452 176.260 174.900 -0.153 0.000 1.210 685 G CA 1.666 46.738 45.100 -0.048 0.000 0.783 685 G HN 1.297 nan 8.290 nan 0.000 0.609 686 S N 0.699 116.040 115.700 -0.598 0.000 2.555 686 S HA 0.060 3.046 4.470 -2.474 0.000 0.230 686 S C 2.093 176.661 174.600 -0.053 0.000 0.978 686 S CA 0.940 58.630 58.200 -0.851 0.000 0.934 686 S CB -0.408 61.974 63.200 -1.363 0.000 0.766 686 S HN 0.777 nan 8.310 nan 0.000 0.533 687 I N 0.533 121.112 120.570 0.015 0.000 3.793 687 I HA 0.237 2.923 4.170 -2.474 0.000 0.315 687 I C 0.439 176.683 176.117 0.212 0.000 1.275 687 I CA -0.274 61.103 61.300 0.128 0.000 1.214 687 I CB -0.594 37.474 38.000 0.115 0.000 1.018 687 I HN 0.211 nan 8.210 nan 0.000 0.439 688 T N -1.515 113.169 114.554 0.216 0.000 2.902 688 T HA 0.447 3.312 4.350 -2.474 0.000 0.283 688 T C -1.518 173.361 174.700 0.299 0.000 1.009 688 T CA -1.902 60.339 62.100 0.235 0.000 1.051 688 T CB 1.699 70.662 68.868 0.158 0.000 0.999 688 T HN -0.083 nan 8.240 nan 0.000 0.474 689 P HA -0.075 nan 4.420 nan 0.000 0.221 689 P C 1.779 179.290 177.300 0.352 0.000 1.150 689 P CA 0.919 64.207 63.100 0.314 0.000 0.800 689 P CB -0.313 31.512 31.700 0.209 0.000 0.787 690 V N -3.662 116.406 119.914 0.257 0.000 2.626 690 V HA -0.184 2.452 4.120 -2.474 0.000 0.252 690 V C 2.382 178.577 176.094 0.169 0.000 1.067 690 V CA 1.149 63.566 62.300 0.194 0.000 1.081 690 V CB -2.259 29.598 31.823 0.057 0.000 0.686 690 V HN -0.102 nan 8.190 nan 0.000 0.468 691 F N 1.649 121.608 119.950 0.014 0.000 2.171 691 F HA -0.151 2.891 4.527 -2.474 0.000 0.300 691 F C 2.414 178.364 175.800 0.250 0.000 1.090 691 F CA 2.124 60.145 58.000 0.034 0.000 1.293 691 F CB -0.207 38.706 39.000 -0.146 0.000 1.013 691 F HN 0.269 nan 8.300 nan 0.000 0.486 692 H N -0.945 118.482 119.070 0.595 0.000 2.526 692 H HA 0.102 3.173 4.556 -2.474 0.000 0.274 692 H C 0.208 175.788 175.328 0.420 0.000 0.999 692 H CA 0.130 56.478 56.048 0.500 0.000 1.157 692 H CB -0.084 29.941 29.762 0.438 0.000 1.407 692 H HN 0.251 nan 8.280 nan 0.000 0.568 693 Q N 2.026 122.113 119.800 0.479 0.000 2.340 693 Q HA 0.146 3.002 4.340 -2.474 0.000 0.259 693 Q C -0.565 175.665 176.000 0.382 0.000 0.964 693 Q CA -0.395 55.630 55.803 0.370 0.000 0.900 693 Q CB 0.714 29.639 28.738 0.312 0.000 1.228 693 Q HN 0.225 nan 8.270 nan 0.000 0.449 694 E N 3.583 123.945 120.200 0.271 0.000 2.392 694 E HA 0.211 3.076 4.350 -2.474 0.000 0.264 694 E C -0.506 176.217 176.600 0.206 0.000 1.024 694 E CA 0.389 56.907 56.400 0.196 0.000 0.903 694 E CB 0.753 30.548 29.700 0.157 0.000 0.963 694 E HN 0.606 nan 8.360 nan 0.000 0.432 695 M N 2.600 122.327 119.600 0.212 0.000 2.501 695 M HA 0.388 3.383 4.480 -2.474 0.000 0.293 695 M C -1.098 175.312 176.300 0.183 0.000 1.192 695 M CA -0.664 54.780 55.300 0.240 0.000 0.886 695 M CB 1.790 34.586 32.600 0.327 0.000 1.710 695 M HN 0.229 nan 8.290 nan 0.000 0.457 696 L N 1.963 123.308 121.223 0.204 0.000 2.313 696 L HA 0.506 3.361 4.340 -2.474 0.000 0.283 696 L C -0.449 176.500 176.870 0.132 0.000 1.013 696 L CA -0.402 54.560 54.840 0.204 0.000 0.816 696 L CB 1.515 43.754 42.059 0.300 0.000 1.236 696 L HN 0.714 nan 8.230 nan 0.000 0.419 697 N N 2.980 121.748 118.700 0.114 0.000 2.400 697 N HA 0.566 3.821 4.740 -2.474 0.000 0.288 697 N C -1.697 173.881 175.510 0.113 0.000 1.024 697 N CA -0.407 52.640 53.050 -0.005 0.000 0.894 697 N CB 1.311 39.818 38.487 0.032 0.000 1.173 697 N HN 0.481 nan 8.380 nan 0.000 0.487 698 Y N -0.149 120.169 120.300 0.030 0.000 2.656 698 Y HA 0.453 3.518 4.550 -2.474 0.000 0.334 698 Y C -1.306 174.598 175.900 0.007 0.000 1.179 698 Y CA -1.357 56.758 58.100 0.024 0.000 1.050 698 Y CB 0.750 39.237 38.460 0.045 0.000 1.308 698 Y HN 0.198 nan 8.280 nan 0.000 0.456 699 R N 2.510 123.126 120.500 0.193 0.000 2.229 699 R HA 0.633 3.489 4.340 -2.474 0.000 0.332 699 R C -1.337 175.034 176.300 0.119 0.000 0.989 699 R CA -0.618 55.537 56.100 0.091 0.000 0.842 699 R CB 1.257 31.588 30.300 0.051 0.000 1.119 699 R HN 0.670 nan 8.270 nan 0.000 0.456 700 L N 1.980 123.249 121.223 0.076 0.000 2.334 700 L HA 0.537 3.393 4.340 -2.474 0.000 0.273 700 L C 0.472 177.354 176.870 0.019 0.000 1.013 700 L CA -0.883 53.998 54.840 0.068 0.000 0.816 700 L CB 2.254 44.357 42.059 0.074 0.000 1.278 700 L HN 0.652 nan 8.230 nan 0.000 0.431 701 T N -0.999 113.573 114.554 0.029 0.000 2.912 701 T HA 0.591 3.456 4.350 -2.474 0.000 0.288 701 T C -2.692 172.043 174.700 0.058 0.000 1.030 701 T CA -2.308 59.798 62.100 0.010 0.000 1.020 701 T CB 1.676 70.551 68.868 0.012 0.000 1.056 701 T HN 0.195 nan 8.240 nan 0.000 0.480 702 P HA 0.276 nan 4.420 nan 0.000 0.267 702 P C -0.508 176.704 177.300 -0.146 0.000 1.201 702 P CA -0.058 62.990 63.100 -0.087 0.000 0.775 702 P CB 0.411 32.043 31.700 -0.114 0.000 0.854 703 S N 0.419 115.982 115.700 -0.229 0.000 2.596 703 S HA 0.649 3.634 4.470 -2.474 0.000 0.270 703 S C -1.369 173.010 174.600 -0.369 0.000 1.155 703 S CA -0.841 57.215 58.200 -0.240 0.000 0.827 703 S CB 0.802 63.937 63.200 -0.110 0.000 1.130 703 S HN 0.129 nan 8.310 nan 0.000 0.467 704 F N 1.372 121.247 119.950 -0.124 0.000 2.415 704 F HA 0.580 3.621 4.527 -2.476 0.000 0.348 704 F C 0.795 176.486 175.800 -0.181 0.000 1.119 704 F CA -0.267 57.652 58.000 -0.135 0.000 1.069 704 F CB 1.383 40.272 39.000 -0.185 0.000 1.124 704 F HN 0.502 nan 8.300 nan 0.000 0.472 705 E N 2.359 122.574 120.200 0.024 0.000 2.281 705 E HA 0.299 3.165 4.350 -2.474 0.000 0.262 705 E C -1.194 175.364 176.600 -0.069 0.000 0.933 705 E CA -0.886 55.474 56.400 -0.068 0.000 0.809 705 E CB 1.995 31.689 29.700 -0.010 0.000 1.242 705 E HN 0.486 nan 8.360 nan 0.000 0.418 706 Y N 0.803 121.111 120.300 0.015 0.000 2.300 706 Y HA 0.164 3.229 4.550 -2.476 0.000 0.328 706 Y C 0.950 176.838 175.900 -0.020 0.000 1.270 706 Y CA -0.097 57.999 58.100 -0.007 0.000 1.352 706 Y CB 1.111 39.557 38.460 -0.024 0.000 1.286 706 Y HN 0.297 nan 8.280 nan 0.000 0.536 707 Q N 1.255 121.142 119.800 0.145 0.000 2.435 707 Q HA 0.541 3.397 4.340 -2.474 0.000 0.282 707 Q C -3.145 172.817 176.000 -0.063 0.000 1.020 707 Q CA -2.404 53.414 55.803 0.025 0.000 0.820 707 Q CB 1.820 30.561 28.738 0.004 0.000 1.436 707 Q HN 0.301 nan 8.270 nan 0.000 0.395 708 P HA 0.085 nan 4.420 nan 0.000 0.269 708 P C -0.969 176.114 177.300 -0.362 0.000 1.209 708 P CA -0.005 62.971 63.100 -0.206 0.000 0.776 708 P CB 0.384 31.984 31.700 -0.166 0.000 0.876 709 D N 3.948 124.013 120.400 -0.559 0.000 2.458 709 D HA -0.031 3.125 4.640 -2.474 0.000 0.243 709 D C -1.019 174.687 176.300 -0.990 0.000 1.146 709 D CA -0.931 52.458 54.000 -1.018 0.000 0.877 709 D CB 0.412 40.148 40.800 -1.772 0.000 1.176 709 D HN 0.283 nan 8.370 nan 0.000 0.461 710 P HA -0.154 nan 4.420 nan 0.000 0.216 710 P C 1.267 178.137 177.300 -0.718 0.000 1.150 710 P CA 1.164 63.757 63.100 -0.846 0.000 0.837 710 P CB -0.193 30.803 31.700 -1.172 0.000 0.786 711 W N 0.413 121.238 121.300 -0.792 0.000 2.982 711 W HA 0.126 3.298 4.660 -2.480 0.000 0.239 711 W C 0.502 177.021 176.519 -0.000 0.000 1.303 711 W CA -0.034 57.141 57.345 -0.284 0.000 1.448 711 W CB -1.740 27.677 29.460 -0.072 0.000 1.133 711 W HN -0.127 nan 8.180 nan 0.000 0.698 712 N N -0.185 118.436 118.700 -0.132 0.000 2.238 712 N HA 0.095 3.350 4.740 -2.474 0.000 0.235 712 N C 0.316 175.816 175.510 -0.017 0.000 1.209 712 N CA 0.510 53.549 53.050 -0.017 0.000 0.879 712 N CB 0.934 39.343 38.487 -0.129 0.000 1.136 712 N HN 0.151 nan 8.380 nan 0.000 0.517 713 T N -1.955 112.599 114.554 0.000 0.000 3.123 713 T HA 0.005 2.871 4.350 -2.474 0.000 0.259 713 T C -0.065 174.709 174.700 0.123 0.000 0.871 713 T CA -0.230 61.886 62.100 0.026 0.000 0.857 713 T CB 0.644 69.483 68.868 -0.047 0.000 1.267 713 T HN 0.172 nan 8.240 nan 0.000 0.556 714 H N 3.236 122.338 119.070 0.053 0.000 2.848 714 H HA 0.382 3.455 4.556 -2.472 0.000 0.341 714 H C -0.050 175.384 175.328 0.176 0.000 1.060 714 H CA -0.267 55.832 56.048 0.085 0.000 1.444 714 H CB 0.602 30.428 29.762 0.107 0.000 1.446 714 H HN 0.088 nan 8.280 nan 0.000 0.583 715 V N 3.817 123.528 119.914 -0.337 0.000 2.239 715 V HA 0.258 2.893 4.120 -2.474 0.000 0.267 715 V C -0.203 175.634 176.094 -0.429 0.000 1.056 715 V CA -1.194 60.984 62.300 -0.204 0.000 0.830 715 V CB -1.003 30.790 31.823 -0.050 0.000 1.090 715 V HN 0.583 nan 8.190 nan 0.000 0.459 716 W N 0.000 120.973 121.300 -0.545 0.000 2.388 716 W HA 0.000 3.178 4.660 -2.470 0.000 0.303 716 W CA 0.000 57.156 57.345 -0.315 0.000 1.226 716 W CB 0.000 29.394 29.460 -0.110 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535