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 1k2s_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWK 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 0.000 176.289 176.300 -0.018 0.000 0.893 299 R CA 0.000 56.168 56.100 0.113 0.000 0.921 299 R CB 0.000 30.308 30.300 0.013 0.000 0.687 300 F N 3.964 123.974 119.950 0.101 0.000 2.581 300 F HA 0.616 5.146 4.527 0.004 0.000 0.311 300 F C -0.789 175.055 175.800 0.072 0.000 1.113 300 F CA -0.632 57.432 58.000 0.107 0.000 0.935 300 F CB 2.115 41.147 39.000 0.053 0.000 1.232 300 F HN 0.223 nan 8.300 nan 0.000 0.445 301 L N 3.831 125.162 121.223 0.179 0.000 2.386 301 L HA 0.550 4.892 4.340 0.004 0.000 0.271 301 L C -0.747 176.176 176.870 0.088 0.000 0.993 301 L CA -0.985 53.881 54.840 0.044 0.000 0.819 301 L CB 2.040 43.984 42.059 -0.193 0.000 1.294 301 L HN 0.413 nan 8.230 nan 0.000 0.414 302 K N 2.942 123.378 120.400 0.059 0.000 2.185 302 K HA 0.589 4.911 4.320 0.004 0.000 0.269 302 K C -0.964 175.645 176.600 0.016 0.000 0.987 302 K CA -0.613 55.697 56.287 0.038 0.000 0.865 302 K CB 2.584 35.093 32.500 0.014 0.000 1.090 302 K HN 0.210 nan 8.250 nan 0.000 0.450 303 V N 3.099 123.002 119.914 -0.019 0.000 2.448 303 V HA 0.336 4.458 4.120 0.004 0.000 0.295 303 V C -0.081 175.956 176.094 -0.095 0.000 1.025 303 V CA -0.850 61.432 62.300 -0.030 0.000 0.859 303 V CB 1.871 33.669 31.823 -0.042 0.000 0.988 303 V HN 0.640 nan 8.190 nan 0.000 0.431 304 K N 4.085 124.437 120.400 -0.079 0.000 2.203 304 K HA 0.453 4.775 4.320 0.004 0.000 0.251 304 K C -0.740 175.764 176.600 -0.160 0.000 0.944 304 K CA -0.711 55.443 56.287 -0.221 0.000 0.829 304 K CB 1.555 33.782 32.500 -0.455 0.000 1.125 304 K HN 0.675 nan 8.250 nan 0.000 0.430 305 N N 4.021 122.610 118.700 -0.185 0.000 2.444 305 N HA 0.132 4.875 4.740 0.004 0.000 0.262 305 N C -0.567 174.908 175.510 -0.059 0.000 0.974 305 N CA -0.438 52.619 53.050 0.012 0.000 0.933 305 N CB 0.536 39.047 38.487 0.040 0.000 1.137 305 N HN 0.657 nan 8.380 nan 0.000 0.498 306 W N 1.993 123.361 121.300 0.112 0.000 3.292 306 W HA 0.197 4.858 4.660 0.003 0.000 0.263 306 W C 1.742 178.312 176.519 0.084 0.000 1.318 306 W CA -0.246 57.160 57.345 0.101 0.000 1.663 306 W CB 0.257 29.791 29.460 0.124 0.000 1.114 306 W HN 0.647 nan 8.180 nan 0.000 0.706 307 E N -0.350 119.980 120.200 0.216 0.000 2.447 307 E HA -0.051 4.301 4.350 0.004 0.000 0.204 307 E C 1.658 178.275 176.600 0.028 0.000 0.977 307 E CA 1.395 57.832 56.400 0.061 0.000 0.950 307 E CB 0.399 30.058 29.700 -0.068 0.000 0.975 307 E HN 0.191 nan 8.360 nan 0.000 0.496 308 T N -3.464 111.105 114.554 0.024 0.000 2.986 308 T HA 0.138 4.490 4.350 0.004 0.000 0.264 308 T C 0.472 175.146 174.700 -0.043 0.000 0.964 308 T CA 0.196 62.292 62.100 -0.007 0.000 0.895 308 T CB 0.435 69.302 68.868 -0.003 0.000 1.163 308 T HN 0.003 nan 8.240 nan 0.000 0.517 309 D N 0.500 120.850 120.400 -0.082 0.000 3.077 309 D HA -0.123 4.519 4.640 0.004 0.000 0.212 309 D C -0.085 176.122 176.300 -0.156 0.000 1.125 309 D CA 0.482 54.388 54.000 -0.156 0.000 0.970 309 D CB -1.556 39.176 40.800 -0.114 0.000 1.110 309 D HN 0.434 nan 8.370 nan 0.000 0.419 310 V N 1.022 120.864 119.914 -0.120 0.000 2.655 310 V HA 0.212 4.334 4.120 0.004 0.000 0.300 310 V C 0.898 176.900 176.094 -0.152 0.000 1.044 310 V CA 0.009 62.241 62.300 -0.114 0.000 1.095 310 V CB 1.820 33.592 31.823 -0.085 0.000 0.952 310 V HN -0.054 nan 8.190 nan 0.000 0.485 311 V N 6.408 126.237 119.914 -0.141 0.000 2.588 311 V HA 0.527 4.649 4.120 0.004 0.000 0.304 311 V C -0.254 175.754 176.094 -0.143 0.000 1.042 311 V CA -0.486 61.725 62.300 -0.149 0.000 0.877 311 V CB 1.754 33.500 31.823 -0.129 0.000 0.996 311 V HN 0.633 nan 8.190 nan 0.000 0.425 312 L N 3.120 124.225 121.223 -0.197 0.000 2.333 312 L HA 0.701 5.043 4.340 0.004 0.000 0.269 312 L C -0.087 176.749 176.870 -0.058 0.000 1.010 312 L CA -0.496 54.203 54.840 -0.235 0.000 0.818 312 L CB 2.511 44.135 42.059 -0.725 0.000 1.306 312 L HN 0.515 nan 8.230 nan 0.000 0.430 313 T N 0.194 114.823 114.554 0.126 0.000 2.779 313 T HA 0.206 4.558 4.350 0.004 0.000 0.280 313 T C -0.760 174.157 174.700 0.362 0.000 0.987 313 T CA -0.435 61.809 62.100 0.239 0.000 0.966 313 T CB 1.346 70.374 68.868 0.267 0.000 0.933 313 T HN 0.443 nan 8.240 nan 0.000 0.442 314 D N 2.112 122.704 120.400 0.319 0.000 2.232 314 D HA 0.275 4.918 4.640 0.004 0.000 0.242 314 D C 0.600 176.992 176.300 0.152 0.000 1.093 314 D CA -0.319 53.828 54.000 0.247 0.000 0.845 314 D CB 1.545 42.502 40.800 0.263 0.000 1.124 314 D HN 0.648 nan 8.370 nan 0.000 0.467 315 T N 0.778 115.326 114.554 -0.010 0.000 2.986 315 T HA 0.072 4.424 4.350 0.004 0.000 0.264 315 T C 1.864 176.374 174.700 -0.317 0.000 0.964 315 T CA -0.316 61.641 62.100 -0.237 0.000 0.895 315 T CB 0.078 68.722 68.868 -0.373 0.000 1.163 315 T HN 0.332 nan 8.240 nan 0.000 0.517 316 L N 2.229 123.331 121.223 -0.202 0.000 2.217 316 L HA -0.032 4.310 4.340 0.004 0.000 0.211 316 L C 2.900 179.488 176.870 -0.470 0.000 1.107 316 L CA 1.449 56.142 54.840 -0.245 0.000 0.783 316 L CB -0.382 41.613 42.059 -0.107 0.000 0.919 316 L HN 0.538 nan 8.230 nan 0.000 0.442 317 H N -0.683 117.928 119.070 -0.764 0.000 2.518 317 H HA -0.159 4.399 4.556 0.004 0.000 0.289 317 H C 1.967 176.933 175.328 -0.603 0.000 1.051 317 H CA 0.772 56.058 56.048 -1.269 0.000 1.280 317 H CB -0.679 28.467 29.762 -1.027 0.000 1.380 317 H HN 0.390 nan 8.280 nan 0.000 0.566 318 L N 0.603 121.226 121.223 -1.000 0.000 2.131 318 L HA -0.109 4.233 4.340 0.004 0.000 0.210 318 L C 2.053 178.698 176.870 -0.374 0.000 1.092 318 L CA 1.308 55.747 54.840 -0.667 0.000 0.759 318 L CB -0.249 41.460 42.059 -0.583 0.000 0.903 318 L HN 0.175 nan 8.230 nan 0.000 0.435 319 K N -0.371 119.831 120.400 -0.331 0.000 2.476 319 K HA 0.058 4.381 4.320 0.004 0.000 0.196 319 K C 0.782 177.296 176.600 -0.144 0.000 1.025 319 K CA -0.171 55.998 56.287 -0.197 0.000 1.138 319 K CB 0.256 32.662 32.500 -0.157 0.000 0.860 319 K HN 0.046 nan 8.250 nan 0.000 0.515 320 S N 0.677 116.263 115.700 -0.189 0.000 2.549 320 S HA 0.032 4.505 4.470 0.004 0.000 0.283 320 S C 0.814 175.386 174.600 -0.046 0.000 1.320 320 S CA -0.199 57.952 58.200 -0.083 0.000 1.058 320 S CB 0.747 63.888 63.200 -0.098 0.000 0.882 320 S HN 0.222 nan 8.310 nan 0.000 0.498 321 T N 5.390 119.940 114.554 -0.006 0.000 3.480 321 T HA 0.257 4.609 4.350 0.004 0.000 0.229 321 T C 0.787 175.489 174.700 0.002 0.000 0.944 321 T CA -0.261 61.834 62.100 -0.008 0.000 1.388 321 T CB -0.519 68.348 68.868 -0.002 0.000 1.180 321 T HN 0.484 nan 8.240 nan 0.000 0.414 322 L N 1.672 122.901 121.223 0.009 0.000 2.456 322 L HA 0.137 4.479 4.340 0.004 0.000 0.266 322 L C 0.699 177.578 176.870 0.015 0.000 1.258 322 L CA 0.115 54.960 54.840 0.007 0.000 0.823 322 L CB 0.154 42.213 42.059 0.000 0.000 1.100 322 L HN 0.339 nan 8.230 nan 0.000 0.531 323 E N -0.987 119.220 120.200 0.011 0.000 2.314 323 E HA 0.135 4.487 4.350 0.004 0.000 0.262 323 E C 0.404 177.013 176.600 0.016 0.000 1.093 323 E CA 0.266 56.676 56.400 0.016 0.000 0.908 323 E CB 0.966 30.673 29.700 0.013 0.000 1.091 323 E HN 0.718 nan 8.360 nan 0.000 0.425 324 T N -2.324 112.244 114.554 0.022 0.000 3.034 324 T HA 0.262 4.614 4.350 0.004 0.000 0.248 324 T C 1.346 176.056 174.700 0.016 0.000 1.040 324 T CA 0.400 62.513 62.100 0.020 0.000 1.107 324 T CB 0.307 69.196 68.868 0.035 0.000 0.932 324 T HN 0.761 nan 8.240 nan 0.000 0.474 325 G N 0.255 109.067 108.800 0.021 0.000 2.211 325 G HA2 -0.162 3.800 3.960 0.004 0.000 0.201 325 G HA3 -0.162 3.800 3.960 0.004 0.000 0.201 325 G C 0.145 175.063 174.900 0.029 0.000 0.997 325 G CA -0.285 44.829 45.100 0.024 0.000 0.652 325 G HN 0.735 nan 8.290 nan 0.000 0.500 326 C N 1.693 121.010 119.300 0.028 0.000 2.364 326 C HA 0.918 5.380 4.460 0.004 0.000 0.356 326 C C 1.043 176.048 174.990 0.026 0.000 1.201 326 C CA 0.457 59.492 59.018 0.028 0.000 2.227 326 C CB 0.987 28.743 27.740 0.026 0.000 2.387 326 C HN 0.861 nan 8.230 nan 0.000 0.546 327 T N -0.721 113.849 114.554 0.027 0.000 2.807 327 T HA 0.421 4.773 4.350 0.004 0.000 0.277 327 T C 0.402 175.090 174.700 -0.020 0.000 1.006 327 T CA -0.403 61.709 62.100 0.019 0.000 1.006 327 T CB 1.021 69.926 68.868 0.062 0.000 1.274 327 T HN 0.549 nan 8.240 nan 0.000 0.569 328 E N -0.604 119.539 120.200 -0.095 0.000 2.358 328 E HA 0.044 4.396 4.350 0.004 0.000 0.195 328 E C 1.607 178.071 176.600 -0.225 0.000 1.010 328 E CA 0.608 56.897 56.400 -0.186 0.000 0.856 328 E CB -0.072 29.452 29.700 -0.292 0.000 0.795 328 E HN 0.554 nan 8.360 nan 0.000 0.504 329 H N -0.944 118.131 119.070 0.008 0.000 2.562 329 H HA 0.340 4.898 4.556 0.004 0.000 0.267 329 H C 0.271 175.603 175.328 0.007 0.000 0.959 329 H CA 0.392 56.444 56.048 0.007 0.000 1.204 329 H CB 0.978 30.744 29.762 0.007 0.000 1.430 329 H HN 0.120 nan 8.280 nan 0.000 0.545 330 I N 0.038 120.670 120.570 0.104 0.000 2.775 330 I HA 0.204 4.376 4.170 0.004 0.000 0.295 330 I C -1.311 174.831 176.117 0.041 0.000 1.287 330 I CA -0.762 60.579 61.300 0.068 0.000 1.029 330 I CB 2.415 40.456 38.000 0.069 0.000 1.282 330 I HN -0.027 nan 8.210 nan 0.000 0.426 331 C N 7.395 126.713 119.300 0.030 0.000 2.322 331 C HA 0.579 5.042 4.460 0.004 0.000 0.324 331 C C 0.550 175.557 174.990 0.030 0.000 1.284 331 C CA -0.456 58.576 59.018 0.023 0.000 1.606 331 C CB 0.713 28.458 27.740 0.009 0.000 2.251 331 C HN 0.888 nan 8.230 nan 0.000 0.502 332 M N 4.580 124.201 119.600 0.035 0.000 2.576 332 M HA 0.216 4.698 4.480 0.004 0.000 0.322 332 M C 1.828 178.160 176.300 0.053 0.000 1.184 332 M CA 0.064 55.390 55.300 0.044 0.000 0.967 332 M CB 0.381 33.006 32.600 0.043 0.000 1.372 332 M HN 0.997 nan 8.290 nan 0.000 0.509 333 G N 0.898 109.728 108.800 0.050 0.000 2.507 333 G HA2 -0.248 3.714 3.960 0.004 0.000 0.221 333 G HA3 -0.248 3.714 3.960 0.004 0.000 0.221 333 G C 1.406 176.371 174.900 0.110 0.000 1.119 333 G CA 1.530 46.671 45.100 0.068 0.000 0.751 333 G HN 0.569 nan 8.290 nan 0.000 0.574 334 S N -0.151 115.614 115.700 0.107 0.000 2.679 334 S HA 0.394 4.866 4.470 0.004 0.000 0.233 334 S C 0.471 175.157 174.600 0.143 0.000 0.951 334 S CA -0.661 57.624 58.200 0.142 0.000 0.973 334 S CB -0.168 63.098 63.200 0.111 0.000 0.778 334 S HN 0.046 nan 8.310 nan 0.000 0.477 335 I N 2.093 122.738 120.570 0.126 0.000 2.353 335 I HA 0.322 4.494 4.170 0.004 0.000 0.293 335 I C 1.310 177.520 176.117 0.155 0.000 0.992 335 I CA -0.485 60.887 61.300 0.120 0.000 1.268 335 I CB 1.188 39.239 38.000 0.085 0.000 1.387 335 I HN 0.277 nan 8.210 nan 0.000 0.478 336 M N 6.882 126.592 119.600 0.183 0.000 2.082 336 M HA -0.142 4.340 4.480 0.004 0.000 0.258 336 M C 0.039 176.470 176.300 0.217 0.000 1.069 336 M CA 2.185 57.630 55.300 0.242 0.000 1.102 336 M CB -0.025 32.700 32.600 0.209 0.000 1.336 336 M HN 0.492 nan 8.290 nan 0.000 0.404 337 L N -2.048 119.273 121.223 0.164 0.000 2.564 337 L HA 0.558 4.900 4.340 0.004 0.000 0.259 337 L C -2.428 174.501 176.870 0.098 0.000 1.101 337 L CA -1.780 53.160 54.840 0.167 0.000 0.900 337 L CB -1.445 40.768 42.059 0.257 0.000 1.110 337 L HN -0.085 nan 8.230 nan 0.000 0.468 349 R N 0.640 121.133 120.500 -0.012 0.000 2.486 349 R HA 0.686 5.029 4.340 0.004 0.000 0.286 349 R C 0.285 176.589 176.300 0.006 0.000 0.999 349 R CA -0.318 55.779 56.100 -0.004 0.000 0.993 349 R CB 1.850 32.145 30.300 -0.008 0.000 1.084 349 R HN 0.489 nan 8.270 nan 0.000 0.487 350 T N 1.853 116.415 114.554 0.014 0.000 2.828 350 T HA 0.031 4.384 4.350 0.004 0.000 0.290 350 T C 1.407 176.126 174.700 0.033 0.000 1.019 350 T CA -0.465 61.646 62.100 0.020 0.000 1.031 350 T CB 0.822 69.703 68.868 0.020 0.000 1.001 350 T HN 0.544 nan 8.240 nan 0.000 0.531 351 K N 0.999 121.419 120.400 0.033 0.000 2.217 351 K HA -0.092 4.230 4.320 0.004 0.000 0.202 351 K C 1.153 177.792 176.600 0.064 0.000 1.051 351 K CA 1.356 57.672 56.287 0.048 0.000 0.952 351 K CB -0.080 32.438 32.500 0.030 0.000 0.736 351 K HN 0.634 nan 8.250 nan 0.000 0.453 352 D N 1.219 121.650 120.400 0.052 0.000 2.277 352 D HA -0.152 4.491 4.640 0.004 0.000 0.208 352 D C 1.693 178.042 176.300 0.080 0.000 0.962 352 D CA 0.696 54.734 54.000 0.065 0.000 0.865 352 D CB -0.065 40.760 40.800 0.042 0.000 0.939 352 D HN 0.439 nan 8.370 nan 0.000 0.510 353 Q N -0.174 119.664 119.800 0.063 0.000 2.096 353 Q HA -0.019 4.323 4.340 0.004 0.000 0.197 353 Q C 2.244 178.286 176.000 0.070 0.000 0.964 353 Q CA 0.223 56.058 55.803 0.054 0.000 0.838 353 Q CB 0.007 28.766 28.738 0.035 0.000 0.906 353 Q HN 0.127 nan 8.270 nan 0.000 0.444 354 L N 0.417 121.695 121.223 0.091 0.000 1.989 354 L HA -0.186 4.157 4.340 0.004 0.000 0.211 354 L C 2.054 179.011 176.870 0.145 0.000 1.071 354 L CA 1.713 56.626 54.840 0.122 0.000 0.749 354 L CB -0.827 41.321 42.059 0.148 0.000 0.890 354 L HN 0.144 nan 8.230 nan 0.000 0.431 355 F N 1.768 121.722 119.950 0.006 0.000 2.065 355 F HA -0.143 4.387 4.527 0.004 0.000 0.298 355 F C -0.463 175.330 175.800 -0.010 0.000 1.112 355 F CA 1.980 59.963 58.000 -0.029 0.000 1.212 355 F CB -1.933 37.046 39.000 -0.036 0.000 0.975 355 F HN 0.197 nan 8.300 nan 0.000 0.476 356 P HA -0.240 nan 4.420 nan 0.000 0.216 356 P C 2.233 179.422 177.300 -0.185 0.000 1.157 356 P CA 2.110 65.080 63.100 -0.216 0.000 0.880 356 P CB -0.339 31.333 31.700 -0.046 0.000 0.791 357 L N -0.472 120.707 121.223 -0.073 0.000 1.989 357 L HA -0.202 4.140 4.340 0.004 0.000 0.211 357 L C 2.919 179.796 176.870 0.013 0.000 1.071 357 L CA 1.982 56.817 54.840 -0.007 0.000 0.749 357 L CB -1.492 40.584 42.059 0.029 0.000 0.890 357 L HN -0.035 nan 8.230 nan 0.000 0.431 358 A N 0.139 122.939 122.820 -0.034 0.000 1.883 358 A HA -0.284 4.038 4.320 0.004 0.000 0.217 358 A C 2.406 179.929 177.584 -0.101 0.000 1.186 358 A CA 2.200 54.219 52.037 -0.029 0.000 0.624 358 A CB -0.576 18.248 19.000 -0.292 0.000 0.822 358 A HN 0.378 nan 8.150 nan 0.000 0.444 359 K N -0.225 119.934 120.400 -0.401 0.000 2.020 359 K HA -0.261 4.061 4.320 0.004 0.000 0.212 359 K C 2.097 178.634 176.600 -0.105 0.000 1.050 359 K CA 1.937 57.992 56.287 -0.385 0.000 0.929 359 K CB -0.270 31.839 32.500 -0.652 0.000 0.714 359 K HN 0.625 nan 8.250 nan 0.000 0.443 360 E N -0.360 119.802 120.200 -0.062 0.000 2.049 360 E HA -0.257 4.095 4.350 0.004 0.000 0.198 360 E C 1.917 178.582 176.600 0.108 0.000 1.007 360 E CA 1.771 58.189 56.400 0.030 0.000 0.809 360 E CB -0.293 29.427 29.700 0.034 0.000 0.749 360 E HN 0.385 nan 8.360 nan 0.000 0.450 361 F N 1.251 121.215 119.950 0.023 0.000 2.046 361 F HA -0.215 4.314 4.527 0.004 0.000 0.297 361 F C 2.079 177.953 175.800 0.124 0.000 1.123 361 F CA 1.687 59.740 58.000 0.087 0.000 1.199 361 F CB -0.530 38.531 39.000 0.102 0.000 0.972 361 F HN 0.021 nan 8.300 nan 0.000 0.474 362 L N 0.064 121.298 121.223 0.019 0.000 2.079 362 L HA -0.264 4.078 4.340 0.004 0.000 0.210 362 L C 2.226 179.177 176.870 0.135 0.000 1.081 362 L CA 1.505 56.353 54.840 0.014 0.000 0.752 362 L CB -0.886 41.207 42.059 0.056 0.000 0.896 362 L HN 0.189 nan 8.230 nan 0.000 0.433 363 D N -0.424 120.079 120.400 0.171 0.000 2.097 363 D HA -0.181 4.462 4.640 0.004 0.000 0.195 363 D C 2.237 178.661 176.300 0.208 0.000 0.989 363 D CA 1.103 55.376 54.000 0.454 0.000 0.827 363 D CB -0.163 40.872 40.800 0.392 0.000 0.966 363 D HN 0.441 nan 8.370 nan 0.000 0.456 364 Q N -0.272 119.519 119.800 -0.015 0.000 1.948 364 Q HA -0.219 4.124 4.340 0.004 0.000 0.205 364 Q C 2.188 177.994 176.000 -0.322 0.000 0.992 364 Q CA 1.423 57.146 55.803 -0.134 0.000 0.849 364 Q CB -0.467 28.227 28.738 -0.073 0.000 0.918 364 Q HN 0.306 nan 8.270 nan 0.000 0.421 365 Y N 0.422 120.267 120.300 -0.757 0.000 2.029 365 Y HA -0.371 4.181 4.550 0.004 0.000 0.269 365 Y C 1.948 177.405 175.900 -0.738 0.000 1.201 365 Y CA 1.999 59.356 58.100 -1.237 0.000 1.115 365 Y CB -0.811 36.932 38.460 -1.195 0.000 0.945 365 Y HN 0.176 nan 8.280 nan 0.000 0.497 366 Y N -0.993 119.039 120.300 -0.446 0.000 2.242 366 Y HA -0.196 4.356 4.550 0.004 0.000 0.291 366 Y C 3.098 178.887 175.900 -0.186 0.000 1.137 366 Y CA 1.810 59.746 58.100 -0.274 0.000 1.181 366 Y CB -0.809 37.837 38.460 0.310 0.000 0.989 366 Y HN 0.188 nan 8.280 nan 0.000 0.527 367 S N -0.615 115.089 115.700 0.006 0.000 2.419 367 S HA -0.186 4.286 4.470 0.004 0.000 0.233 367 S C 2.240 176.736 174.600 -0.175 0.000 1.016 367 S CA 1.382 59.512 58.200 -0.117 0.000 0.974 367 S CB -0.529 62.473 63.200 -0.329 0.000 0.786 367 S HN 0.598 nan 8.310 nan 0.000 0.492 368 S N 1.524 117.059 115.700 -0.275 0.000 2.436 368 S HA 0.039 4.511 4.470 0.004 0.000 0.228 368 S C 1.657 176.125 174.600 -0.220 0.000 1.014 368 S CA 0.705 58.777 58.200 -0.214 0.000 0.950 368 S CB -0.752 62.322 63.200 -0.211 0.000 0.784 368 S HN 0.772 nan 8.310 nan 0.000 0.504 369 I N -2.005 118.350 120.570 -0.359 0.000 3.793 369 I HA 0.398 4.570 4.170 0.004 0.000 0.315 369 I C -0.245 175.785 176.117 -0.146 0.000 1.275 369 I CA -0.500 60.629 61.300 -0.285 0.000 1.214 369 I CB -0.619 37.097 38.000 -0.473 0.000 1.018 369 I HN 0.007 nan 8.210 nan 0.000 0.439 370 K N 2.348 122.685 120.400 -0.105 0.000 3.585 370 K HA -0.105 4.217 4.320 0.004 0.000 0.275 370 K C -0.353 176.246 176.600 -0.001 0.000 1.026 370 K CA 0.196 56.459 56.287 -0.040 0.000 0.800 370 K CB -0.944 31.535 32.500 -0.035 0.000 1.401 370 K HN 0.459 nan 8.250 nan 0.000 0.453 371 R N 0.508 121.039 120.500 0.052 0.000 2.517 371 R HA 0.102 4.444 4.340 0.004 0.000 0.434 371 R C -0.617 175.756 176.300 0.120 0.000 0.884 371 R CA -0.470 55.696 56.100 0.110 0.000 1.090 371 R CB -0.056 30.370 30.300 0.211 0.000 1.601 371 R HN 0.205 nan 8.270 nan 0.000 0.579 372 F N 1.517 121.392 119.950 -0.125 0.000 2.543 372 F HA 0.332 4.862 4.527 0.004 0.000 0.375 372 F C 1.481 177.004 175.800 -0.462 0.000 1.075 372 F CA 1.657 59.437 58.000 -0.366 0.000 1.225 372 F CB 0.694 39.539 39.000 -0.258 0.000 1.099 372 F HN 0.567 nan 8.300 nan 0.000 0.561 373 G N 3.010 110.972 108.800 -1.398 0.000 2.234 373 G HA2 -0.307 3.655 3.960 0.004 0.000 0.260 373 G HA3 -0.307 3.655 3.960 0.004 0.000 0.260 373 G C 0.503 175.170 174.900 -0.389 0.000 0.987 373 G CA 0.394 44.981 45.100 -0.856 0.000 0.625 373 G HN 1.178 nan 8.290 nan 0.000 0.532 374 S N -0.130 115.412 115.700 -0.263 0.000 2.592 374 S HA 0.326 4.799 4.470 0.004 0.000 0.256 374 S C 1.389 175.920 174.600 -0.114 0.000 1.369 374 S CA 0.910 59.032 58.200 -0.130 0.000 0.984 374 S CB 1.178 64.343 63.200 -0.058 0.000 0.919 374 S HN 0.546 nan 8.310 nan 0.000 0.576 375 K N 0.464 120.817 120.400 -0.079 0.000 2.025 375 K HA -0.070 4.252 4.320 0.004 0.000 0.207 375 K C 2.414 178.962 176.600 -0.087 0.000 1.049 375 K CA 1.103 57.347 56.287 -0.072 0.000 0.933 375 K CB -0.934 31.539 32.500 -0.046 0.000 0.714 375 K HN 0.734 nan 8.250 nan 0.000 0.438 376 A N 0.787 123.567 122.820 -0.066 0.000 1.903 376 A HA -0.290 4.032 4.320 0.004 0.000 0.219 376 A C 1.944 179.354 177.584 -0.289 0.000 1.191 376 A CA 2.242 54.244 52.037 -0.059 0.000 0.638 376 A CB -1.122 17.921 19.000 0.072 0.000 0.823 376 A HN 0.637 nan 8.150 nan 0.000 0.451 377 H N -0.926 117.762 119.070 -0.638 0.000 2.265 377 H HA -0.173 4.385 4.556 0.004 0.000 0.295 377 H C 2.114 177.102 175.328 -0.567 0.000 1.084 377 H CA 2.563 57.947 56.048 -1.107 0.000 1.261 377 H CB -0.145 29.146 29.762 -0.785 0.000 1.360 377 H HN 0.342 nan 8.280 nan 0.000 0.487 378 M N 0.652 120.130 119.600 -0.204 0.000 2.086 378 M HA -0.157 4.326 4.480 0.004 0.000 0.261 378 M C 1.803 178.022 176.300 -0.135 0.000 1.067 378 M CA 1.317 56.534 55.300 -0.139 0.000 1.116 378 M CB -0.820 31.731 32.600 -0.082 0.000 1.348 378 M HN 0.403 nan 8.290 nan 0.000 0.407 379 D N -0.043 120.287 120.400 -0.117 0.000 2.116 379 D HA -0.198 4.444 4.640 0.004 0.000 0.193 379 D C 2.104 178.365 176.300 -0.064 0.000 0.998 379 D CA 1.415 55.373 54.000 -0.070 0.000 0.836 379 D CB -0.379 40.395 40.800 -0.044 0.000 0.951 379 D HN 0.178 nan 8.370 nan 0.000 0.449 380 R N 0.849 121.296 120.500 -0.089 0.000 2.091 380 R HA -0.114 4.228 4.340 0.004 0.000 0.238 380 R C 2.182 178.449 176.300 -0.054 0.000 1.136 380 R CA 0.764 56.843 56.100 -0.034 0.000 0.959 380 R CB -1.026 29.292 30.300 0.029 0.000 0.856 380 R HN 0.145 nan 8.270 nan 0.000 0.437 381 L N 0.944 122.085 121.223 -0.136 0.000 2.042 381 L HA -0.101 4.241 4.340 0.004 0.000 0.210 381 L C 2.151 179.048 176.870 0.045 0.000 1.076 381 L CA 2.322 57.121 54.840 -0.069 0.000 0.749 381 L CB -0.744 41.234 42.059 -0.135 0.000 0.893 381 L HN 0.461 nan 8.230 nan 0.000 0.432 382 E N -0.972 119.222 120.200 -0.011 0.000 2.076 382 E HA -0.236 4.116 4.350 0.004 0.000 0.190 382 E C 2.125 178.708 176.600 -0.028 0.000 0.979 382 E CA 0.992 57.379 56.400 -0.020 0.000 0.807 382 E CB -0.160 29.519 29.700 -0.036 0.000 0.761 382 E HN 0.598 nan 8.360 nan 0.000 0.454 383 E N -0.045 120.145 120.200 -0.016 0.000 2.038 383 E HA -0.200 4.152 4.350 0.004 0.000 0.195 383 E C 2.067 178.666 176.600 -0.002 0.000 1.000 383 E CA 1.717 58.114 56.400 -0.004 0.000 0.803 383 E CB 0.083 29.793 29.700 0.016 0.000 0.750 383 E HN 0.193 nan 8.360 nan 0.000 0.448 384 V N 1.547 121.457 119.914 -0.006 0.000 2.295 384 V HA -0.288 3.834 4.120 0.004 0.000 0.246 384 V C 2.350 178.414 176.094 -0.049 0.000 1.049 384 V CA 2.095 64.358 62.300 -0.061 0.000 1.024 384 V CB -0.980 30.719 31.823 -0.207 0.000 0.648 384 V HN 0.380 nan 8.190 nan 0.000 0.447 385 N N 0.469 119.162 118.700 -0.012 0.000 2.036 385 N HA -0.229 4.513 4.740 0.004 0.000 0.195 385 N C 1.829 177.209 175.510 -0.218 0.000 1.037 385 N CA 1.663 54.547 53.050 -0.276 0.000 0.855 385 N CB -0.210 37.939 38.487 -0.564 0.000 1.033 385 N HN 0.208 nan 8.380 nan 0.000 0.423 386 K N 0.765 121.084 120.400 -0.136 0.000 2.032 386 K HA -0.166 4.156 4.320 0.004 0.000 0.209 386 K C 1.988 178.559 176.600 -0.049 0.000 1.048 386 K CA 1.173 57.404 56.287 -0.092 0.000 0.927 386 K CB -0.582 31.883 32.500 -0.059 0.000 0.712 386 K HN 0.510 nan 8.250 nan 0.000 0.441 387 E N 0.487 120.680 120.200 -0.013 0.000 2.058 387 E HA -0.152 4.201 4.350 0.004 0.000 0.194 387 E C 2.130 178.756 176.600 0.044 0.000 0.997 387 E CA 1.038 57.459 56.400 0.033 0.000 0.801 387 E CB -0.054 29.698 29.700 0.087 0.000 0.746 387 E HN 0.220 nan 8.360 nan 0.000 0.450 388 I N 0.783 121.380 120.570 0.046 0.000 2.208 388 I HA -0.262 3.911 4.170 0.004 0.000 0.245 388 I C 2.536 178.658 176.117 0.009 0.000 1.097 388 I CA 1.281 62.620 61.300 0.065 0.000 1.363 388 I CB -0.308 37.736 38.000 0.073 0.000 1.051 388 I HN 0.162 nan 8.210 nan 0.000 0.413 389 E N 1.266 121.440 120.200 -0.044 0.000 2.130 389 E HA -0.225 4.127 4.350 0.004 0.000 0.196 389 E C 2.076 178.658 176.600 -0.030 0.000 0.998 389 E CA 2.045 58.410 56.400 -0.058 0.000 0.806 389 E CB -0.039 29.603 29.700 -0.096 0.000 0.738 389 E HN 0.547 nan 8.360 nan 0.000 0.459 390 S N -2.494 113.196 115.700 -0.017 0.000 2.511 390 S HA 0.049 4.522 4.470 0.004 0.000 0.214 390 S C 1.596 176.197 174.600 0.003 0.000 0.997 390 S CA 0.504 58.700 58.200 -0.008 0.000 0.908 390 S CB 0.316 63.511 63.200 -0.008 0.000 0.803 390 S HN 0.310 nan 8.310 nan 0.000 0.504 391 T N -2.582 111.980 114.554 0.013 0.000 2.986 391 T HA 0.325 4.678 4.350 0.004 0.000 0.264 391 T C 0.649 175.360 174.700 0.018 0.000 0.964 391 T CA 0.529 62.639 62.100 0.017 0.000 0.895 391 T CB -0.203 68.681 68.868 0.027 0.000 1.163 391 T HN 0.364 nan 8.240 nan 0.000 0.517 392 S N -0.110 115.606 115.700 0.028 0.000 3.361 392 S HA -0.145 4.327 4.470 0.004 0.000 0.288 392 S C 0.275 174.906 174.600 0.052 0.000 1.269 392 S CA 1.267 59.486 58.200 0.032 0.000 0.976 392 S CB -2.458 60.749 63.200 0.012 0.000 1.162 392 S HN 1.145 nan 8.310 nan 0.000 0.643 393 T N -0.573 114.031 114.554 0.084 0.000 2.649 393 T HA 0.632 4.985 4.350 0.004 0.000 0.305 393 T C -2.259 172.575 174.700 0.222 0.000 1.409 393 T CA 0.027 62.187 62.100 0.100 0.000 1.021 393 T CB 1.296 70.152 68.868 -0.020 0.000 1.726 393 T HN 1.226 nan 8.240 nan 0.000 0.475 394 Y N -0.050 120.242 120.300 -0.013 0.000 2.457 394 Y HA 0.617 5.169 4.550 0.004 0.000 0.322 394 Y C -1.388 174.514 175.900 0.004 0.000 1.218 394 Y CA -1.259 56.845 58.100 0.008 0.000 1.116 394 Y CB 0.609 39.090 38.460 0.036 0.000 1.335 394 Y HN 0.479 nan 8.280 nan 0.000 0.452 395 Q N 4.196 124.003 119.800 0.013 0.000 2.288 395 Q HA 0.442 4.785 4.340 0.004 0.000 0.254 395 Q C -0.593 175.440 176.000 0.055 0.000 0.932 395 Q CA -0.493 55.288 55.803 -0.037 0.000 0.902 395 Q CB 2.211 30.961 28.738 0.020 0.000 1.203 395 Q HN 0.846 nan 8.270 nan 0.000 0.415 396 L N 2.045 123.267 121.223 -0.002 0.000 2.326 396 L HA 0.274 4.617 4.340 0.004 0.000 0.278 396 L C 0.718 177.620 176.870 0.053 0.000 1.092 396 L CA -0.387 54.500 54.840 0.079 0.000 0.810 396 L CB 0.688 42.770 42.059 0.037 0.000 1.153 396 L HN 0.317 nan 8.230 nan 0.000 0.439 397 K N 1.600 122.033 120.400 0.056 0.000 2.355 397 K HA -0.002 4.321 4.320 0.004 0.000 0.270 397 K C 0.287 176.872 176.600 -0.025 0.000 1.003 397 K CA -0.498 55.799 56.287 0.016 0.000 0.957 397 K CB 0.793 33.300 32.500 0.012 0.000 0.939 397 K HN 0.485 nan 8.250 nan 0.000 0.482 398 D N 0.841 121.229 120.400 -0.021 0.000 2.157 398 D HA -0.234 4.408 4.640 0.004 0.000 0.191 398 D C 1.843 178.115 176.300 -0.047 0.000 1.004 398 D CA 2.372 56.350 54.000 -0.035 0.000 0.854 398 D CB -0.306 40.482 40.800 -0.021 0.000 0.936 398 D HN 0.773 nan 8.370 nan 0.000 0.446 399 T N -1.427 113.097 114.554 -0.051 0.000 2.759 399 T HA -0.165 4.188 4.350 0.004 0.000 0.269 399 T C 1.671 176.271 174.700 -0.166 0.000 1.042 399 T CA 1.303 63.370 62.100 -0.054 0.000 1.140 399 T CB -0.367 68.496 68.868 -0.008 0.000 0.864 399 T HN 0.310 nan 8.240 nan 0.000 0.455 400 E N 0.844 120.867 120.200 -0.296 0.000 2.072 400 E HA 0.068 4.421 4.350 0.004 0.000 0.190 400 E C 2.152 178.804 176.600 0.086 0.000 0.982 400 E CA 0.648 56.879 56.400 -0.281 0.000 0.803 400 E CB -0.304 29.308 29.700 -0.148 0.000 0.755 400 E HN 0.299 nan 8.360 nan 0.000 0.453 401 L N 1.490 122.712 121.223 -0.000 0.000 2.042 401 L HA -0.172 4.170 4.340 0.004 0.000 0.210 401 L C 2.143 178.994 176.870 -0.032 0.000 1.076 401 L CA 1.523 56.329 54.840 -0.058 0.000 0.749 401 L CB -0.200 41.776 42.059 -0.139 0.000 0.893 401 L HN 0.115 nan 8.230 nan 0.000 0.432 402 I N -1.912 118.655 120.570 -0.004 0.000 2.226 402 I HA -0.339 3.833 4.170 0.004 0.000 0.245 402 I C 2.387 178.585 176.117 0.135 0.000 1.100 402 I CA 1.562 62.878 61.300 0.026 0.000 1.374 402 I CB -0.541 37.474 38.000 0.024 0.000 1.057 402 I HN 0.344 nan 8.210 nan 0.000 0.413 403 Y N 1.896 122.253 120.300 0.095 0.000 2.145 403 Y HA -0.189 4.364 4.550 0.004 0.000 0.286 403 Y C 2.426 178.496 175.900 0.284 0.000 1.145 403 Y CA 1.658 59.881 58.100 0.206 0.000 1.148 403 Y CB -0.892 37.648 38.460 0.134 0.000 0.981 403 Y HN 0.069 nan 8.280 nan 0.000 0.507 404 G N -0.041 108.893 108.800 0.224 0.000 2.459 404 G HA2 -0.297 3.665 3.960 0.004 0.000 0.217 404 G HA3 -0.297 3.665 3.960 0.004 0.000 0.217 404 G C 1.857 176.747 174.900 -0.017 0.000 1.183 404 G CA 1.368 46.549 45.100 0.135 0.000 0.776 404 G HN 0.649 nan 8.290 nan 0.000 0.552 405 A N 0.953 123.751 122.820 -0.037 0.000 1.873 405 A HA -0.100 4.222 4.320 0.004 0.000 0.218 405 A C 2.304 179.954 177.584 0.111 0.000 1.193 405 A CA 2.179 54.194 52.037 -0.036 0.000 0.629 405 A CB -0.507 18.475 19.000 -0.031 0.000 0.826 405 A HN 0.380 nan 8.150 nan 0.000 0.447 406 K N -1.294 119.208 120.400 0.170 0.000 2.152 406 K HA -0.178 4.145 4.320 0.004 0.000 0.206 406 K C 1.918 178.654 176.600 0.227 0.000 1.048 406 K CA 1.546 58.012 56.287 0.299 0.000 0.933 406 K CB -0.328 32.354 32.500 0.304 0.000 0.721 406 K HN 0.683 nan 8.250 nan 0.000 0.447 407 H N -0.609 118.428 119.070 -0.054 0.000 2.482 407 H HA 0.077 4.635 4.556 0.004 0.000 0.286 407 H C 2.075 177.314 175.328 -0.148 0.000 1.017 407 H CA 0.773 56.687 56.048 -0.222 0.000 1.322 407 H CB 0.305 29.804 29.762 -0.440 0.000 1.426 407 H HN 0.228 nan 8.280 nan 0.000 0.546 408 A N 1.384 124.170 122.820 -0.056 0.000 1.877 408 A HA -0.202 4.120 4.320 0.004 0.000 0.216 408 A C 2.179 179.831 177.584 0.113 0.000 1.186 408 A CA 1.372 53.272 52.037 -0.228 0.000 0.620 408 A CB -0.942 17.550 19.000 -0.847 0.000 0.822 408 A HN 0.528 nan 8.150 nan 0.000 0.443 409 W N 0.978 122.360 121.300 0.137 0.000 2.358 409 W HA -0.129 4.534 4.660 0.004 0.000 0.303 409 W C 2.314 178.827 176.519 -0.009 0.000 1.208 409 W CA 1.517 58.965 57.345 0.171 0.000 1.274 409 W CB -0.704 28.816 29.460 0.100 0.000 1.138 409 W HN 0.378 nan 8.180 nan 0.000 0.515 410 R N 0.366 120.815 120.500 -0.085 0.000 2.127 410 R HA -0.184 4.158 4.340 0.004 0.000 0.238 410 R C 1.325 177.448 176.300 -0.296 0.000 1.134 410 R CA 1.835 57.627 56.100 -0.513 0.000 0.975 410 R CB -0.453 29.141 30.300 -1.177 0.000 0.865 410 R HN 0.088 nan 8.270 nan 0.000 0.447 411 N N 0.138 118.754 118.700 -0.140 0.000 2.336 411 N HA 0.048 4.791 4.740 0.004 0.000 0.189 411 N C -0.492 175.007 175.510 -0.017 0.000 1.113 411 N CA 0.519 53.515 53.050 -0.090 0.000 0.858 411 N CB 0.803 39.247 38.487 -0.072 0.000 0.970 411 N HN 0.138 nan 8.380 nan 0.000 0.471 412 A N 1.219 124.089 122.820 0.084 0.000 2.639 412 A HA 0.130 4.452 4.320 0.004 0.000 0.295 412 A C 1.490 179.095 177.584 0.034 0.000 1.443 412 A CA -0.122 51.972 52.037 0.095 0.000 1.117 412 A CB -0.382 18.735 19.000 0.195 0.000 1.098 412 A HN 0.305 nan 8.150 nan 0.000 0.552 413 S N 2.680 118.353 115.700 -0.044 0.000 2.420 413 S HA -0.218 4.254 4.470 0.004 0.000 0.237 413 S C 1.460 176.036 174.600 -0.039 0.000 1.023 413 S CA 1.406 59.571 58.200 -0.058 0.000 0.991 413 S CB -0.244 62.881 63.200 -0.125 0.000 0.792 413 S HN 0.773 nan 8.310 nan 0.000 0.488 414 R N -0.412 120.045 120.500 -0.073 0.000 2.334 414 R HA 0.290 4.632 4.340 0.004 0.000 0.220 414 R C -0.099 176.247 176.300 0.076 0.000 0.917 414 R CA -0.101 55.986 56.100 -0.022 0.000 1.073 414 R CB -0.207 29.944 30.300 -0.249 0.000 1.056 414 R HN 0.372 nan 8.270 nan 0.000 0.506 415 C N 0.504 119.837 119.300 0.054 0.000 2.273 415 C HA 0.232 4.694 4.460 0.004 0.000 0.328 415 C C 1.778 176.764 174.990 -0.006 0.000 1.275 415 C CA -0.649 58.422 59.018 0.089 0.000 1.704 415 C CB 0.790 28.661 27.740 0.218 0.000 2.326 415 C HN 0.283 nan 8.230 nan 0.000 0.517 416 V N 5.782 125.638 119.914 -0.096 0.000 3.541 416 V HA 0.222 4.344 4.120 0.004 0.000 0.267 416 V C 1.722 177.884 176.094 0.114 0.000 1.213 416 V CA 2.013 64.155 62.300 -0.264 0.000 1.149 416 V CB 0.026 31.690 31.823 -0.264 0.000 0.822 416 V HN 1.065 nan 8.190 nan 0.000 0.462 417 G N -0.662 108.226 108.800 0.146 0.000 3.284 417 G HA2 0.051 4.013 3.960 0.004 0.000 0.236 417 G HA3 0.051 4.013 3.960 0.004 0.000 0.236 417 G C 1.218 176.189 174.900 0.118 0.000 1.158 417 G CA -0.326 44.867 45.100 0.154 0.000 0.774 417 G HN 0.430 nan 8.290 nan 0.000 0.545 418 R N -0.025 120.521 120.500 0.077 0.000 2.355 418 R HA 0.038 4.380 4.340 0.004 0.000 0.219 418 R C 1.989 177.834 176.300 -0.759 0.000 1.107 418 R CA 0.309 56.206 56.100 -0.339 0.000 1.021 418 R CB -0.233 29.992 30.300 -0.125 0.000 0.852 418 R HN 0.450 nan 8.270 nan 0.000 0.475 419 I N 0.975 121.176 120.570 -0.615 0.000 2.567 419 I HA -0.242 3.930 4.170 0.004 0.000 0.257 419 I C 1.090 177.011 176.117 -0.327 0.000 1.184 419 I CA 1.354 62.327 61.300 -0.544 0.000 1.451 419 I CB 0.136 38.064 38.000 -0.121 0.000 1.089 419 I HN 0.238 nan 8.210 nan 0.000 0.441 420 Q N 0.549 120.134 119.800 -0.359 0.000 2.280 420 Q HA -0.064 4.278 4.340 0.004 0.000 0.201 420 Q C 1.535 177.038 176.000 -0.829 0.000 0.890 420 Q CA 0.089 55.678 55.803 -0.356 0.000 0.947 420 Q CB -0.099 28.603 28.738 -0.061 0.000 1.081 420 Q HN 0.761 nan 8.270 nan 0.000 0.502 421 W N 1.483 122.006 121.300 -1.295 0.000 2.305 421 W HA -0.280 4.383 4.660 0.004 0.000 0.308 421 W C 1.349 177.453 176.519 -0.693 0.000 1.226 421 W CA 1.742 58.135 57.345 -1.586 0.000 1.253 421 W CB -1.249 27.532 29.460 -1.131 0.000 1.146 421 W HN 0.147 nan 8.180 nan 0.000 0.507 422 S N 0.629 115.396 115.700 -1.555 0.000 2.428 422 S HA -0.071 4.401 4.470 0.004 0.000 0.230 422 S C 1.241 175.520 174.600 -0.536 0.000 1.014 422 S CA 0.760 58.181 58.200 -1.297 0.000 0.957 422 S CB -0.488 61.798 63.200 -1.522 0.000 0.784 422 S HN 0.279 nan 8.310 nan 0.000 0.499 423 K N 1.333 121.509 120.400 -0.373 0.000 2.142 423 K HA 0.340 4.663 4.320 0.004 0.000 0.250 423 K C -1.356 175.269 176.600 0.041 0.000 1.148 423 K CA -0.364 55.849 56.287 -0.123 0.000 1.040 423 K CB -0.249 32.222 32.500 -0.048 0.000 1.569 423 K HN 0.292 nan 8.250 nan 0.000 0.361 424 L N 2.670 123.913 121.223 0.032 0.000 2.436 424 L HA 0.311 4.653 4.340 0.004 0.000 0.268 424 L C -1.263 175.576 176.870 -0.052 0.000 0.974 424 L CA -0.484 54.418 54.840 0.103 0.000 0.826 424 L CB 1.982 44.187 42.059 0.244 0.000 1.291 424 L HN 0.319 nan 8.230 nan 0.000 0.406 425 Q N 3.065 122.780 119.800 -0.142 0.000 2.294 425 Q HA 0.577 4.920 4.340 0.004 0.000 0.257 425 Q C -1.545 174.065 176.000 -0.649 0.000 0.955 425 Q CA -0.182 55.358 55.803 -0.438 0.000 0.936 425 Q CB 1.272 29.642 28.738 -0.613 0.000 1.188 425 Q HN 0.543 nan 8.270 nan 0.000 0.420 426 V N 5.511 125.056 119.914 -0.615 0.000 2.394 426 V HA 0.460 4.583 4.120 0.004 0.000 0.282 426 V C -0.727 174.971 176.094 -0.661 0.000 1.031 426 V CA -0.590 61.400 62.300 -0.517 0.000 0.881 426 V CB 0.733 32.396 31.823 -0.266 0.000 0.982 426 V HN 0.626 nan 8.190 nan 0.000 0.451 427 F N 2.342 122.146 119.950 -0.243 0.000 2.347 427 F HA 0.355 4.885 4.527 0.004 0.000 0.366 427 F C 0.475 176.106 175.800 -0.281 0.000 1.107 427 F CA -1.249 56.610 58.000 -0.235 0.000 1.058 427 F CB 1.121 39.982 39.000 -0.232 0.000 1.236 427 F HN 0.444 nan 8.300 nan 0.000 0.456 428 D N 3.428 123.794 120.400 -0.056 0.000 2.398 428 D HA 0.226 4.868 4.640 0.004 0.000 0.250 428 D C 0.458 176.609 176.300 -0.248 0.000 1.287 428 D CA 0.304 54.207 54.000 -0.160 0.000 0.992 428 D CB 0.796 41.544 40.800 -0.087 0.000 1.071 428 D HN 0.603 nan 8.370 nan 0.000 0.514 429 A N 4.564 127.050 122.820 -0.558 0.000 2.577 429 A HA 0.131 4.453 4.320 0.004 0.000 0.280 429 A C 1.773 179.058 177.584 -0.497 0.000 1.331 429 A CA -0.362 51.092 52.037 -0.972 0.000 0.935 429 A CB -0.022 17.826 19.000 -1.921 0.000 1.082 429 A HN 0.488 nan 8.150 nan 0.000 0.525 430 R N 0.590 120.928 120.500 -0.270 0.000 2.237 430 R HA -0.093 4.250 4.340 0.004 0.000 0.219 430 R C 0.748 177.004 176.300 -0.073 0.000 1.080 430 R CA 1.284 57.294 56.100 -0.151 0.000 0.995 430 R CB 0.026 30.275 30.300 -0.084 0.000 0.875 430 R HN 0.692 nan 8.270 nan 0.000 0.462 431 D N -0.459 119.936 120.400 -0.009 0.000 2.340 431 D HA -0.059 4.584 4.640 0.004 0.000 0.220 431 D C 0.500 176.888 176.300 0.146 0.000 1.039 431 D CA -0.180 53.865 54.000 0.074 0.000 0.866 431 D CB -0.593 40.267 40.800 0.100 0.000 0.913 431 D HN 0.003 nan 8.370 nan 0.000 0.523 432 C N 1.120 120.508 119.300 0.148 0.000 2.689 432 C HA 0.415 4.877 4.460 0.004 0.000 0.409 432 C C 1.807 176.979 174.990 0.304 0.000 1.293 432 C CA 0.918 60.113 59.018 0.295 0.000 2.136 432 C CB 0.266 28.223 27.740 0.362 0.000 2.719 432 C HN 0.580 nan 8.230 nan 0.000 0.644 433 T N -0.525 114.247 114.554 0.363 0.000 3.092 433 T HA 0.258 4.610 4.350 0.004 0.000 0.273 433 T C 0.149 175.017 174.700 0.280 0.000 0.898 433 T CA 0.618 62.944 62.100 0.375 0.000 0.868 433 T CB -0.286 68.726 68.868 0.240 0.000 1.228 433 T HN 0.988 nan 8.240 nan 0.000 0.555 434 T N -1.794 112.911 114.554 0.251 0.000 2.865 434 T HA 0.813 5.166 4.350 0.004 0.000 0.294 434 T C 1.443 176.228 174.700 0.143 0.000 1.119 434 T CA -0.116 62.080 62.100 0.160 0.000 1.007 434 T CB 1.355 70.332 68.868 0.183 0.000 1.225 434 T HN 0.153 nan 8.240 nan 0.000 0.515 435 A N 0.262 123.148 122.820 0.110 0.000 1.877 435 A HA -0.051 4.271 4.320 0.004 0.000 0.216 435 A C 2.010 179.583 177.584 -0.018 0.000 1.186 435 A CA 2.080 54.160 52.037 0.072 0.000 0.620 435 A CB -1.616 17.490 19.000 0.176 0.000 0.822 435 A HN 1.011 nan 8.150 nan 0.000 0.443 436 H N -0.722 118.423 119.070 0.125 0.000 2.352 436 H HA -0.033 4.525 4.556 0.004 0.000 0.299 436 H C 2.379 177.712 175.328 0.008 0.000 1.097 436 H CA 1.638 57.708 56.048 0.038 0.000 1.311 436 H CB -0.362 29.520 29.762 0.200 0.000 1.377 436 H HN 0.493 nan 8.280 nan 0.000 0.504 437 G N 0.102 109.030 108.800 0.213 0.000 2.446 437 G HA2 -0.303 3.659 3.960 0.004 0.000 0.217 437 G HA3 -0.303 3.659 3.960 0.004 0.000 0.217 437 G C 1.635 176.695 174.900 0.267 0.000 1.168 437 G CA 1.188 46.420 45.100 0.222 0.000 0.771 437 G HN 0.301 nan 8.290 nan 0.000 0.551 438 M N -0.602 119.097 119.600 0.166 0.000 2.117 438 M HA 0.057 4.539 4.480 0.004 0.000 0.262 438 M C 2.273 178.607 176.300 0.056 0.000 1.065 438 M CA 1.185 56.544 55.300 0.098 0.000 1.114 438 M CB -0.379 32.049 32.600 -0.288 0.000 1.361 438 M HN 0.304 nan 8.290 nan 0.000 0.408 439 F N 1.240 120.977 119.950 -0.355 0.000 2.095 439 F HA -0.330 4.199 4.527 0.004 0.000 0.298 439 F C 2.130 177.814 175.800 -0.193 0.000 1.104 439 F CA 2.049 59.742 58.000 -0.510 0.000 1.232 439 F CB -0.259 37.983 39.000 -1.264 0.000 0.987 439 F HN 0.180 nan 8.300 nan 0.000 0.475 440 N N -0.323 118.187 118.700 -0.317 0.000 2.025 440 N HA -0.280 4.462 4.740 0.004 0.000 0.194 440 N C 1.850 177.184 175.510 -0.293 0.000 1.044 440 N CA 2.257 55.097 53.050 -0.350 0.000 0.851 440 N CB -0.932 37.431 38.487 -0.205 0.000 1.036 440 N HN 0.485 nan 8.380 nan 0.000 0.422 441 Y N 0.521 120.754 120.300 -0.112 0.000 2.139 441 Y HA -0.169 4.383 4.550 0.004 0.000 0.282 441 Y C 2.210 178.057 175.900 -0.088 0.000 1.179 441 Y CA 1.338 59.398 58.100 -0.065 0.000 1.161 441 Y CB -0.144 38.399 38.460 0.137 0.000 0.970 441 Y HN 0.179 nan 8.280 nan 0.000 0.511 442 I N -1.801 118.829 120.570 0.100 0.000 2.546 442 I HA -0.311 3.861 4.170 0.004 0.000 0.255 442 I C 2.149 178.197 176.117 -0.113 0.000 1.163 442 I CA 0.601 61.909 61.300 0.013 0.000 1.457 442 I CB -0.419 37.578 38.000 -0.007 0.000 1.092 442 I HN 0.354 nan 8.210 nan 0.000 0.434 443 C N 0.808 119.942 119.300 -0.277 0.000 2.466 443 C HA -0.078 4.384 4.460 0.004 0.000 0.278 443 C C 2.603 177.499 174.990 -0.157 0.000 1.288 443 C CA 0.565 59.415 59.018 -0.280 0.000 1.722 443 C CB -1.223 26.235 27.740 -0.471 0.000 2.017 443 C HN 0.550 nan 8.230 nan 0.000 0.488 444 N N 0.354 118.944 118.700 -0.184 0.000 2.166 444 N HA -0.150 4.593 4.740 0.004 0.000 0.186 444 N C 1.632 177.055 175.510 -0.145 0.000 1.019 444 N CA 1.250 54.185 53.050 -0.192 0.000 0.856 444 N CB -0.788 37.513 38.487 -0.310 0.000 0.993 444 N HN 0.631 nan 8.380 nan 0.000 0.426 445 H N 1.560 120.490 119.070 -0.232 0.000 2.321 445 H HA 0.031 4.589 4.556 0.004 0.000 0.300 445 H C 2.031 177.388 175.328 0.048 0.000 1.087 445 H CA 1.004 56.988 56.048 -0.107 0.000 1.319 445 H CB -0.311 29.435 29.762 -0.027 0.000 1.379 445 H HN -0.110 nan 8.280 nan 0.000 0.501 446 V N 1.338 121.374 119.914 0.203 0.000 2.287 446 V HA -0.259 3.863 4.120 0.004 0.000 0.248 446 V C 2.797 178.975 176.094 0.140 0.000 1.053 446 V CA 2.353 64.733 62.300 0.133 0.000 1.027 446 V CB -0.524 31.305 31.823 0.010 0.000 0.646 446 V HN 0.349 nan 8.190 nan 0.000 0.447 447 K N -1.061 119.392 120.400 0.088 0.000 2.025 447 K HA -0.230 4.092 4.320 0.004 0.000 0.207 447 K C 2.272 178.936 176.600 0.108 0.000 1.049 447 K CA 1.971 58.299 56.287 0.068 0.000 0.933 447 K CB -0.388 32.125 32.500 0.022 0.000 0.714 447 K HN 0.541 nan 8.250 nan 0.000 0.438 448 Y N 0.811 121.133 120.300 0.036 0.000 2.128 448 Y HA -0.285 4.267 4.550 0.004 0.000 0.284 448 Y C 1.951 177.925 175.900 0.123 0.000 1.154 448 Y CA 1.903 60.052 58.100 0.082 0.000 1.149 448 Y CB -0.414 38.125 38.460 0.132 0.000 0.976 448 Y HN 0.165 nan 8.280 nan 0.000 0.505 449 A N -0.404 122.636 122.820 0.366 0.000 1.877 449 A HA -0.188 4.135 4.320 0.004 0.000 0.216 449 A C 2.217 179.888 177.584 0.145 0.000 1.186 449 A CA 2.371 54.590 52.037 0.302 0.000 0.620 449 A CB -1.412 17.846 19.000 0.431 0.000 0.822 449 A HN 0.537 nan 8.150 nan 0.000 0.443 450 T N -0.564 114.065 114.554 0.125 0.000 2.674 450 T HA -0.157 4.196 4.350 0.004 0.000 0.265 450 T C 1.024 175.739 174.700 0.025 0.000 1.039 450 T CA 1.303 63.456 62.100 0.087 0.000 1.150 450 T CB -0.552 68.361 68.868 0.074 0.000 0.864 450 T HN 0.758 nan 8.240 nan 0.000 0.427 451 N N 0.615 119.301 118.700 -0.023 0.000 2.740 451 N HA -0.256 4.487 4.740 0.004 0.000 0.248 451 N C -0.382 175.103 175.510 -0.043 0.000 1.062 451 N CA 0.518 53.525 53.050 -0.072 0.000 0.704 451 N CB -0.758 37.651 38.487 -0.129 0.000 0.968 451 N HN 0.463 nan 8.380 nan 0.000 0.547 452 K N -2.567 117.820 120.400 -0.022 0.000 3.274 452 K HA -0.266 4.056 4.320 0.004 0.000 0.300 452 K C 0.952 177.537 176.600 -0.025 0.000 1.230 452 K CA 1.157 57.431 56.287 -0.022 0.000 0.884 452 K CB -1.644 30.838 32.500 -0.029 0.000 1.242 452 K HN 0.879 nan 8.250 nan 0.000 0.467 453 G N 0.505 109.296 108.800 -0.014 0.000 2.380 453 G HA2 -0.270 3.692 3.960 0.004 0.000 0.197 453 G HA3 -0.270 3.692 3.960 0.004 0.000 0.197 453 G C -0.246 174.644 174.900 -0.017 0.000 1.001 453 G CA 0.022 45.112 45.100 -0.016 0.000 0.668 453 G HN 0.390 nan 8.290 nan 0.000 0.483 454 N N 1.524 120.203 118.700 -0.035 0.000 2.767 454 N HA 0.487 5.230 4.740 0.004 0.000 0.238 454 N C 0.608 176.097 175.510 -0.034 0.000 1.083 454 N CA -0.545 52.469 53.050 -0.061 0.000 0.964 454 N CB -0.010 38.434 38.487 -0.072 0.000 1.252 454 N HN 0.299 nan 8.380 nan 0.000 0.512 455 L N 2.459 123.689 121.223 0.012 0.000 2.485 455 L HA 0.167 4.510 4.340 0.004 0.000 0.275 455 L C 0.638 177.639 176.870 0.219 0.000 1.207 455 L CA 0.257 55.184 54.840 0.145 0.000 0.855 455 L CB 0.296 42.534 42.059 0.298 0.000 1.114 455 L HN 0.420 nan 8.230 nan 0.000 0.485 456 R N 1.395 122.048 120.500 0.255 0.000 2.628 456 R HA 0.378 4.720 4.340 0.004 0.000 0.288 456 R C -0.888 175.621 176.300 0.349 0.000 0.980 456 R CA -0.707 55.572 56.100 0.297 0.000 0.891 456 R CB 2.132 32.502 30.300 0.116 0.000 1.188 456 R HN 0.557 nan 8.270 nan 0.000 0.450 457 S N 1.325 117.213 115.700 0.313 0.000 2.549 457 S HA 0.545 5.018 4.470 0.004 0.000 0.279 457 S C -0.318 174.358 174.600 0.127 0.000 1.321 457 S CA -0.292 58.001 58.200 0.154 0.000 1.054 457 S CB 1.305 64.572 63.200 0.112 0.000 0.899 457 S HN 0.701 nan 8.310 nan 0.000 0.497 458 A N 2.636 125.491 122.820 0.057 0.000 2.610 458 A HA 0.838 5.161 4.320 0.004 0.000 0.291 458 A C -1.377 176.203 177.584 -0.007 0.000 1.086 458 A CA -0.680 51.287 52.037 -0.118 0.000 0.677 458 A CB 1.183 20.040 19.000 -0.239 0.000 1.278 458 A HN 0.821 nan 8.150 nan 0.000 0.414 459 I N 0.293 120.816 120.570 -0.078 0.000 2.692 459 I HA 0.592 4.764 4.170 0.004 0.000 0.293 459 I C -1.271 174.905 176.117 0.098 0.000 1.200 459 I CA -0.058 61.343 61.300 0.168 0.000 1.036 459 I CB 2.349 40.420 38.000 0.118 0.000 1.258 459 I HN 0.595 nan 8.210 nan 0.000 0.421 460 T N 7.946 122.626 114.554 0.210 0.000 2.770 460 T HA 0.570 4.922 4.350 0.004 0.000 0.283 460 T C -0.305 174.194 174.700 -0.336 0.000 0.988 460 T CA -0.240 61.828 62.100 -0.054 0.000 0.957 460 T CB 0.790 69.629 68.868 -0.048 0.000 0.930 460 T HN 0.295 nan 8.240 nan 0.000 0.443 461 I N 4.176 124.460 120.570 -0.476 0.000 2.330 461 I HA 0.417 4.590 4.170 0.004 0.000 0.289 461 I C -0.522 175.235 176.117 -0.599 0.000 1.001 461 I CA -0.673 60.341 61.300 -0.478 0.000 1.193 461 I CB 0.781 38.467 38.000 -0.523 0.000 1.345 461 I HN 0.455 nan 8.210 nan 0.000 0.461 462 F N 6.318 126.154 119.950 -0.190 0.000 2.380 462 F HA 0.456 4.985 4.527 0.004 0.000 0.319 462 F C -1.877 173.772 175.800 -0.252 0.000 1.113 462 F CA -2.500 55.320 58.000 -0.300 0.000 1.056 462 F CB -0.013 38.829 39.000 -0.264 0.000 1.289 462 F HN 0.235 nan 8.300 nan 0.000 0.515 463 P HA -0.109 nan 4.420 nan 0.000 0.259 463 P C -0.962 176.304 177.300 -0.056 0.000 1.155 463 P CA 0.309 63.225 63.100 -0.306 0.000 0.759 463 P CB 0.059 31.297 31.700 -0.769 0.000 0.753 464 Q N 3.577 123.360 119.800 -0.030 0.000 2.421 464 Q HA 0.114 4.457 4.340 0.004 0.000 0.255 464 Q C 0.222 176.101 176.000 -0.201 0.000 1.013 464 Q CA -0.473 55.099 55.803 -0.385 0.000 0.895 464 Q CB 0.866 29.136 28.738 -0.780 0.000 1.271 464 Q HN 0.353 nan 8.270 nan 0.000 0.460 465 R N 0.517 120.891 120.500 -0.209 0.000 2.734 465 R HA 0.018 4.361 4.340 0.004 0.000 0.266 465 R C 0.281 176.526 176.300 -0.092 0.000 1.044 465 R CA 1.103 57.162 56.100 -0.069 0.000 1.128 465 R CB 0.545 30.807 30.300 -0.064 0.000 1.010 465 R HN 1.031 nan 8.270 nan 0.000 0.461 466 T N -1.770 112.768 114.554 -0.027 0.000 3.426 466 T HA -0.010 4.342 4.350 0.004 0.000 0.195 466 T C 0.929 175.610 174.700 -0.032 0.000 0.963 466 T CA 0.164 62.234 62.100 -0.050 0.000 1.154 466 T CB -0.257 68.573 68.868 -0.063 0.000 1.377 466 T HN 0.707 nan 8.240 nan 0.000 0.342 467 D N 1.355 121.745 120.400 -0.016 0.000 2.349 467 D HA 0.234 4.877 4.640 0.004 0.000 0.214 467 D C 1.625 177.960 176.300 0.058 0.000 1.063 467 D CA 0.745 54.752 54.000 0.011 0.000 0.847 467 D CB -0.299 40.500 40.800 -0.001 0.000 0.933 467 D HN 0.963 nan 8.370 nan 0.000 0.513 468 G N 1.363 110.204 108.800 0.068 0.000 2.189 468 G HA2 -0.372 3.590 3.960 0.004 0.000 0.267 468 G HA3 -0.372 3.590 3.960 0.004 0.000 0.267 468 G C 1.027 175.985 174.900 0.097 0.000 0.975 468 G CA 0.719 45.860 45.100 0.068 0.000 0.644 468 G HN 0.488 nan 8.290 nan 0.000 0.537 469 K N -0.944 119.563 120.400 0.180 0.000 2.373 469 K HA 0.240 4.562 4.320 0.004 0.000 0.200 469 K C 0.771 177.414 176.600 0.072 0.000 1.054 469 K CA 0.286 56.660 56.287 0.144 0.000 1.065 469 K CB 0.400 33.000 32.500 0.167 0.000 0.886 469 K HN 0.461 nan 8.250 nan 0.000 0.546 470 H N 0.349 119.434 119.070 0.025 0.000 2.475 470 H HA 0.196 4.755 4.556 0.004 0.000 0.276 470 H C -0.909 174.436 175.328 0.028 0.000 1.126 470 H CA -0.923 55.132 56.048 0.012 0.000 1.023 470 H CB -0.022 29.767 29.762 0.045 0.000 1.669 470 H HN -0.005 nan 8.280 nan 0.000 0.573 471 D N 0.293 120.770 120.400 0.129 0.000 2.449 471 D HA 0.005 4.647 4.640 0.004 0.000 0.236 471 D C -0.160 176.190 176.300 0.083 0.000 1.149 471 D CA 0.591 54.685 54.000 0.157 0.000 0.878 471 D CB 0.470 41.333 40.800 0.104 0.000 1.198 471 D HN 0.077 nan 8.370 nan 0.000 0.446 472 F N 1.944 121.922 119.950 0.046 0.000 2.421 472 F HA 0.469 4.998 4.527 0.004 0.000 0.337 472 F C 0.829 176.645 175.800 0.026 0.000 1.105 472 F CA -0.436 57.568 58.000 0.008 0.000 1.049 472 F CB 1.032 40.032 39.000 0.001 0.000 1.139 472 F HN -0.113 nan 8.300 nan 0.000 0.479 473 R N 1.518 122.113 120.500 0.158 0.000 2.740 473 R HA 0.631 4.974 4.340 0.004 0.000 0.273 473 R C -1.784 174.650 176.300 0.222 0.000 0.998 473 R CA -1.004 55.204 56.100 0.180 0.000 0.900 473 R CB 2.234 32.634 30.300 0.167 0.000 1.223 473 R HN 0.367 nan 8.270 nan 0.000 0.466 474 V N 2.436 122.473 119.914 0.206 0.000 2.357 474 V HA 0.195 4.317 4.120 0.004 0.000 0.284 474 V C 0.217 176.492 176.094 0.303 0.000 1.018 474 V CA -0.550 61.872 62.300 0.203 0.000 0.841 474 V CB 1.401 33.277 31.823 0.087 0.000 0.991 474 V HN 0.738 nan 8.190 nan 0.000 0.437 475 W N 2.185 123.524 121.300 0.066 0.000 2.418 475 W HA 0.005 4.668 4.660 0.004 0.000 0.292 475 W C 1.116 177.608 176.519 -0.045 0.000 1.213 475 W CA -0.106 57.361 57.345 0.202 0.000 1.283 475 W CB -0.631 29.111 29.460 0.470 0.000 1.119 475 W HN 0.530 nan 8.180 nan 0.000 0.542 476 N N 0.163 118.784 118.700 -0.131 0.000 2.381 476 N HA -0.008 4.734 4.740 0.004 0.000 0.241 476 N C 1.199 176.480 175.510 -0.383 0.000 1.279 476 N CA 0.954 53.549 53.050 -0.759 0.000 0.896 476 N CB 0.418 38.623 38.487 -0.470 0.000 1.118 476 N HN -0.134 nan 8.380 nan 0.000 0.438 477 S N -0.158 115.306 115.700 -0.392 0.000 2.439 477 S HA 0.016 4.488 4.470 0.004 0.000 0.224 477 S C 0.257 174.725 174.600 -0.221 0.000 1.029 477 S CA 0.497 58.565 58.200 -0.221 0.000 0.946 477 S CB 0.053 63.166 63.200 -0.145 0.000 0.797 477 S HN 0.609 nan 8.310 nan 0.000 0.504 478 Q N -0.344 119.307 119.800 -0.248 0.000 2.397 478 Q HA 0.511 4.854 4.340 0.004 0.000 0.275 478 Q C 0.246 176.078 176.000 -0.280 0.000 1.090 478 Q CA -0.453 55.202 55.803 -0.247 0.000 0.809 478 Q CB 2.084 30.714 28.738 -0.180 0.000 1.362 478 Q HN 0.089 nan 8.270 nan 0.000 0.431 479 L N 0.909 121.972 121.223 -0.266 0.000 2.079 479 L HA -0.056 4.287 4.340 0.004 0.000 0.210 479 L C 0.568 177.267 176.870 -0.285 0.000 1.081 479 L CA 1.377 56.077 54.840 -0.234 0.000 0.752 479 L CB -0.123 41.804 42.059 -0.220 0.000 0.896 479 L HN 0.521 nan 8.230 nan 0.000 0.433 480 I N -0.228 120.095 120.570 -0.412 0.000 2.406 480 I HA 0.366 4.538 4.170 0.004 0.000 0.290 480 I C -0.331 175.150 176.117 -1.060 0.000 0.999 480 I CA -0.355 60.552 61.300 -0.654 0.000 1.124 480 I CB 1.551 39.150 38.000 -0.669 0.000 1.289 480 I HN 0.087 nan 8.210 nan 0.000 0.441 481 R N 4.669 124.629 120.500 -0.901 0.000 2.634 481 R HA 0.362 4.704 4.340 0.004 0.000 0.263 481 R C -1.720 174.272 176.300 -0.514 0.000 1.060 481 R CA -1.010 54.620 56.100 -0.784 0.000 0.898 481 R CB 2.120 32.207 30.300 -0.356 0.000 1.253 481 R HN 0.416 nan 8.270 nan 0.000 0.461 482 Y N 0.672 120.914 120.300 -0.096 0.000 2.304 482 Y HA 0.386 4.939 4.550 0.004 0.000 0.327 482 Y C 1.046 176.967 175.900 0.036 0.000 1.209 482 Y CA -0.490 57.637 58.100 0.046 0.000 1.299 482 Y CB 1.011 39.589 38.460 0.197 0.000 1.249 482 Y HN 0.608 nan 8.280 nan 0.000 0.519 483 A N 1.776 124.699 122.820 0.171 0.000 2.386 483 A HA 0.581 4.903 4.320 0.004 0.000 0.248 483 A C 0.429 177.832 177.584 -0.302 0.000 1.082 483 A CA 0.148 52.130 52.037 -0.092 0.000 0.789 483 A CB -0.102 18.832 19.000 -0.110 0.000 1.025 483 A HN 0.883 nan 8.150 nan 0.000 0.490 484 G N -0.045 108.531 108.800 -0.374 0.000 2.470 484 G HA2 0.585 4.547 3.960 0.004 0.000 0.320 484 G HA3 0.585 4.547 3.960 0.004 0.000 0.320 484 G C -1.281 173.373 174.900 -0.411 0.000 1.245 484 G CA -0.305 44.615 45.100 -0.299 0.000 0.935 484 G HN 0.565 nan 8.290 nan 0.000 0.476 485 Y N 0.825 121.144 120.300 0.032 0.000 2.361 485 Y HA 0.447 4.999 4.550 0.004 0.000 0.337 485 Y C 0.404 176.300 175.900 -0.007 0.000 0.965 485 Y CA -0.984 57.127 58.100 0.018 0.000 1.091 485 Y CB 2.538 41.003 38.460 0.009 0.000 1.182 485 Y HN 0.406 nan 8.280 nan 0.000 0.450 486 K N 3.421 123.905 120.400 0.140 0.000 2.201 486 K HA 0.338 4.660 4.320 0.004 0.000 0.278 486 K C -0.723 175.912 176.600 0.059 0.000 1.027 486 K CA -0.380 55.951 56.287 0.072 0.000 0.909 486 K CB 0.782 33.309 32.500 0.045 0.000 1.062 486 K HN 0.736 nan 8.250 nan 0.000 0.465 487 Q N 3.843 123.664 119.800 0.035 0.000 2.215 487 Q HA 0.214 4.557 4.340 0.004 0.000 0.256 487 Q C -1.612 174.391 176.000 0.004 0.000 0.972 487 Q CA -2.098 53.712 55.803 0.012 0.000 0.889 487 Q CB 1.396 30.135 28.738 0.002 0.000 1.281 487 Q HN 0.485 nan 8.270 nan 0.000 0.456 488 P HA -0.253 nan 4.420 nan 0.000 0.219 488 P C 0.682 177.980 177.300 -0.004 0.000 1.146 488 P CA 1.339 64.436 63.100 -0.006 0.000 0.808 488 P CB 0.243 31.936 31.700 -0.012 0.000 0.779 489 D N 0.115 120.512 120.400 -0.006 0.000 2.228 489 D HA -0.168 4.474 4.640 0.004 0.000 0.203 489 D C 1.657 177.956 176.300 -0.001 0.000 0.988 489 D CA 2.065 56.062 54.000 -0.005 0.000 0.864 489 D CB -0.438 40.358 40.800 -0.007 0.000 0.928 489 D HN 0.304 nan 8.370 nan 0.000 0.469 490 G N -0.376 108.425 108.800 0.002 0.000 2.284 490 G HA2 -0.276 3.687 3.960 0.004 0.000 0.216 490 G HA3 -0.276 3.687 3.960 0.004 0.000 0.216 490 G C 0.551 175.455 174.900 0.006 0.000 1.009 490 G CA 0.663 45.766 45.100 0.005 0.000 0.625 490 G HN 0.661 nan 8.290 nan 0.000 0.501 491 S N -0.036 115.665 115.700 0.003 0.000 2.626 491 S HA 0.621 5.094 4.470 0.004 0.000 0.257 491 S C -0.001 174.601 174.600 0.003 0.000 1.288 491 S CA 0.840 59.040 58.200 0.000 0.000 0.980 491 S CB 1.486 64.683 63.200 -0.005 0.000 0.975 491 S HN 0.814 nan 8.310 nan 0.000 0.577 492 T N 1.454 116.004 114.554 -0.008 0.000 2.881 492 T HA 0.470 4.822 4.350 0.004 0.000 0.291 492 T C -1.076 173.606 174.700 -0.029 0.000 0.990 492 T CA -0.532 61.564 62.100 -0.007 0.000 0.976 492 T CB 1.145 70.001 68.868 -0.021 0.000 0.970 492 T HN 0.540 nan 8.240 nan 0.000 0.438 493 L N 3.876 125.115 121.223 0.026 0.000 2.275 493 L HA 0.758 5.101 4.340 0.004 0.000 0.288 493 L C 0.777 177.647 176.870 0.001 0.000 1.046 493 L CA 1.281 56.137 54.840 0.027 0.000 0.805 493 L CB -0.174 41.953 42.059 0.113 0.000 1.193 493 L HN 0.998 nan 8.230 nan 0.000 0.426 494 G N 4.238 112.926 108.800 -0.188 0.000 2.545 494 G HA2 -0.216 3.746 3.960 0.004 0.000 0.240 494 G HA3 -0.216 3.746 3.960 0.004 0.000 0.240 494 G C -0.648 173.930 174.900 -0.536 0.000 1.172 494 G CA 0.039 44.962 45.100 -0.295 0.000 0.949 494 G HN 0.755 nan 8.290 nan 0.000 0.574 495 D N 1.957 122.256 120.400 -0.168 0.000 2.412 495 D HA 0.542 5.184 4.640 0.004 0.000 0.224 495 D C -1.092 175.212 176.300 0.008 0.000 1.093 495 D CA -1.765 52.242 54.000 0.011 0.000 0.850 495 D CB 1.511 42.573 40.800 0.437 0.000 1.046 495 D HN -0.037 nan 8.370 nan 0.000 0.507 496 P HA -0.160 nan 4.420 nan 0.000 0.216 496 P C 1.012 178.346 177.300 0.058 0.000 1.150 496 P CA 1.220 64.325 63.100 0.009 0.000 0.843 496 P CB 0.261 31.967 31.700 0.010 0.000 0.787 497 A N -0.773 122.111 122.820 0.107 0.000 2.131 497 A HA -0.176 4.146 4.320 0.004 0.000 0.220 497 A C 1.753 179.407 177.584 0.117 0.000 1.158 497 A CA 1.617 53.729 52.037 0.124 0.000 0.665 497 A CB -0.903 18.198 19.000 0.167 0.000 0.795 497 A HN 0.196 nan 8.150 nan 0.000 0.460 498 N N -0.974 117.789 118.700 0.104 0.000 2.184 498 N HA 0.091 4.834 4.740 0.004 0.000 0.206 498 N C 1.317 176.865 175.510 0.064 0.000 1.151 498 N CA 0.485 53.598 53.050 0.105 0.000 0.878 498 N CB 0.360 38.913 38.487 0.109 0.000 1.014 498 N HN 0.174 nan 8.380 nan 0.000 0.512 499 V N 1.860 121.789 119.914 0.025 0.000 2.252 499 V HA -0.350 3.772 4.120 0.004 0.000 0.255 499 V C 2.661 178.744 176.094 -0.017 0.000 1.071 499 V CA 2.121 64.419 62.300 -0.004 0.000 1.050 499 V CB -0.514 31.316 31.823 0.012 0.000 0.654 499 V HN 0.397 nan 8.190 nan 0.000 0.448 500 Q N -1.180 118.609 119.800 -0.017 0.000 2.030 500 Q HA -0.262 4.080 4.340 0.004 0.000 0.204 500 Q C 2.179 178.041 176.000 -0.230 0.000 0.986 500 Q CA 2.439 58.177 55.803 -0.108 0.000 0.843 500 Q CB -0.275 28.409 28.738 -0.090 0.000 0.904 500 Q HN 0.627 nan 8.270 nan 0.000 0.420 501 F N 1.005 120.758 119.950 -0.329 0.000 2.126 501 F HA -0.208 4.321 4.527 0.004 0.000 0.299 501 F C 2.147 177.839 175.800 -0.179 0.000 1.096 501 F CA 1.969 59.756 58.000 -0.355 0.000 1.255 501 F CB -0.562 38.318 39.000 -0.200 0.000 0.997 501 F HN 0.050 nan 8.300 nan 0.000 0.479 502 T N 0.239 114.713 114.554 -0.133 0.000 2.720 502 T HA -0.220 4.133 4.350 0.004 0.000 0.268 502 T C 1.733 176.388 174.700 -0.075 0.000 1.037 502 T CA 1.863 63.902 62.100 -0.101 0.000 1.144 502 T CB -0.337 68.503 68.868 -0.047 0.000 0.864 502 T HN 0.422 nan 8.240 nan 0.000 0.444 503 E N 0.632 120.774 120.200 -0.097 0.000 2.038 503 E HA -0.080 4.273 4.350 0.004 0.000 0.195 503 E C 2.226 178.749 176.600 -0.128 0.000 1.000 503 E CA 1.043 57.401 56.400 -0.069 0.000 0.803 503 E CB -0.316 29.337 29.700 -0.078 0.000 0.750 503 E HN 0.462 nan 8.360 nan 0.000 0.448 504 I N 0.930 121.348 120.570 -0.253 0.000 2.335 504 I HA -0.335 3.837 4.170 0.004 0.000 0.251 504 I C 2.377 178.360 176.117 -0.225 0.000 1.129 504 I CA 0.695 61.856 61.300 -0.231 0.000 1.402 504 I CB -0.319 37.509 38.000 -0.286 0.000 1.069 504 I HN 0.288 nan 8.210 nan 0.000 0.424 505 C N 0.573 119.671 119.300 -0.338 0.000 2.476 505 C HA -0.090 4.372 4.460 0.004 0.000 0.278 505 C C 2.710 177.742 174.990 0.070 0.000 1.274 505 C CA 0.369 59.259 59.018 -0.213 0.000 1.713 505 C CB -0.670 26.866 27.740 -0.341 0.000 2.039 505 C HN 0.417 nan 8.230 nan 0.000 0.484 506 I N 0.561 121.215 120.570 0.141 0.000 2.179 506 I HA -0.278 3.895 4.170 0.004 0.000 0.242 506 I C 2.765 178.892 176.117 0.017 0.000 1.088 506 I CA 1.647 63.018 61.300 0.118 0.000 1.357 506 I CB -0.711 37.339 38.000 0.084 0.000 1.051 506 I HN 0.454 nan 8.210 nan 0.000 0.409 507 Q N 0.423 120.209 119.800 -0.024 0.000 2.368 507 Q HA -0.270 4.072 4.340 0.004 0.000 0.210 507 Q C 1.851 177.812 176.000 -0.065 0.000 0.982 507 Q CA 1.374 57.143 55.803 -0.057 0.000 0.884 507 Q CB 0.147 28.839 28.738 -0.077 0.000 0.933 507 Q HN 0.386 nan 8.270 nan 0.000 0.460 508 Q N -1.788 117.983 119.800 -0.049 0.000 2.356 508 Q HA 0.167 4.509 4.340 0.004 0.000 0.205 508 Q C 0.615 176.589 176.000 -0.043 0.000 0.901 508 Q CA 0.867 56.637 55.803 -0.054 0.000 0.938 508 Q CB 1.139 29.835 28.738 -0.070 0.000 1.081 508 Q HN 0.498 nan 8.270 nan 0.000 0.517 509 G N -1.441 107.353 108.800 -0.010 0.000 2.367 509 G HA2 -0.201 3.762 3.960 0.004 0.000 0.181 509 G HA3 -0.201 3.762 3.960 0.004 0.000 0.181 509 G C -0.498 174.435 174.900 0.056 0.000 1.000 509 G CA -0.381 44.715 45.100 -0.007 0.000 0.693 509 G HN 0.220 nan 8.290 nan 0.000 0.480 510 W N 3.267 124.503 121.300 -0.107 0.000 2.193 510 W HA 0.595 5.257 4.660 0.004 0.000 0.338 510 W C 0.276 176.765 176.519 -0.051 0.000 1.310 510 W CA -0.121 57.175 57.345 -0.081 0.000 1.243 510 W CB 0.578 29.990 29.460 -0.079 0.000 1.165 510 W HN -0.009 nan 8.180 nan 0.000 0.566 511 K N 6.064 126.095 120.400 -0.615 0.000 2.419 511 K HA 0.506 4.828 4.320 0.004 0.000 0.244 511 K C -0.112 175.837 176.600 -1.085 0.000 1.045 511 K CA -0.617 55.301 56.287 -0.614 0.000 1.004 511 K CB 0.571 32.875 32.500 -0.327 0.000 1.376 511 K HN 0.477 nan 8.250 nan 0.000 0.460 512 A N 3.320 125.412 122.820 -1.213 0.000 2.520 512 A HA 0.157 4.479 4.320 0.004 0.000 0.245 512 A C -1.563 175.656 177.584 -0.608 0.000 1.072 512 A CA -0.835 50.462 52.037 -1.234 0.000 0.761 512 A CB 0.017 18.658 19.000 -0.597 0.000 1.004 512 A HN 0.435 nan 8.150 nan 0.000 0.499 513 P HA 0.018 nan 4.420 nan 0.000 0.236 513 P C 0.009 177.178 177.300 -0.219 0.000 1.177 513 P CA 0.025 63.014 63.100 -0.185 0.000 0.773 513 P CB 0.096 31.791 31.700 -0.008 0.000 0.878 514 R N -0.977 119.276 120.500 -0.412 0.000 3.264 514 R HA -0.122 4.221 4.340 0.004 0.000 0.251 514 R C 0.636 176.803 176.300 -0.220 0.000 0.971 514 R CA 0.401 56.048 56.100 -0.754 0.000 0.658 514 R CB -2.267 27.632 30.300 -0.668 0.000 1.095 514 R HN 0.331 nan 8.270 nan 0.000 0.443 515 G N -0.770 108.087 108.800 0.096 0.000 2.705 515 G HA2 0.390 4.353 3.960 0.004 0.000 0.299 515 G HA3 0.390 4.353 3.960 0.004 0.000 0.299 515 G C 0.331 175.362 174.900 0.218 0.000 1.315 515 G CA -0.563 44.626 45.100 0.148 0.000 1.045 515 G HN 0.221 nan 8.290 nan 0.000 0.517 516 R N -1.473 119.101 120.500 0.123 0.000 2.161 516 R HA 0.160 4.503 4.340 0.004 0.000 0.213 516 R C -0.127 175.961 176.300 -0.353 0.000 1.055 516 R CA 0.676 56.720 56.100 -0.094 0.000 0.996 516 R CB -0.047 30.167 30.300 -0.144 0.000 0.901 516 R HN 0.347 nan 8.270 nan 0.000 0.456 517 F N 1.220 121.207 119.950 0.061 0.000 2.584 517 F HA 0.287 4.816 4.527 0.004 0.000 0.328 517 F C -1.173 174.704 175.800 0.129 0.000 1.407 517 F CA -1.161 56.689 58.000 -0.250 0.000 1.145 517 F CB 0.963 39.576 39.000 -0.645 0.000 1.440 517 F HN -0.235 nan 8.300 nan 0.000 0.580 518 D N 1.416 122.091 120.400 0.459 0.000 2.280 518 D HA 0.214 4.856 4.640 0.004 0.000 0.243 518 D C 0.042 176.652 176.300 0.517 0.000 1.129 518 D CA -0.055 54.245 54.000 0.500 0.000 0.848 518 D CB 2.203 43.338 40.800 0.559 0.000 1.107 518 D HN -0.015 nan 8.370 nan 0.000 0.471 519 V N 4.256 124.411 119.914 0.403 0.000 2.421 519 V HA -0.002 4.120 4.120 0.004 0.000 0.271 519 V C 0.993 177.121 176.094 0.057 0.000 1.031 519 V CA -0.271 62.121 62.300 0.153 0.000 1.032 519 V CB -0.135 31.739 31.823 0.085 0.000 1.009 519 V HN 0.394 nan 8.190 nan 0.000 0.477 520 L N 8.777 129.937 121.223 -0.106 0.000 2.492 520 L HA 0.193 4.535 4.340 0.004 0.000 0.280 520 L C -1.609 175.031 176.870 -0.385 0.000 1.240 520 L CA -0.903 53.718 54.840 -0.365 0.000 0.831 520 L CB 0.404 42.339 42.059 -0.207 0.000 1.100 520 L HN 0.472 nan 8.230 nan 0.000 0.505 521 P HA 0.233 nan 4.420 nan 0.000 0.282 521 P C -1.023 176.185 177.300 -0.153 0.000 1.259 521 P CA -0.601 62.247 63.100 -0.420 0.000 0.826 521 P CB 1.117 32.372 31.700 -0.741 0.000 1.064 522 L N 1.953 123.178 121.223 0.003 0.000 2.397 522 L HA 0.321 4.663 4.340 0.004 0.000 0.271 522 L C 0.680 177.627 176.870 0.129 0.000 1.148 522 L CA -0.481 54.430 54.840 0.118 0.000 0.825 522 L CB 0.346 42.531 42.059 0.210 0.000 1.117 522 L HN 0.282 nan 8.230 nan 0.000 0.456 523 L N 5.349 126.676 121.223 0.175 0.000 2.353 523 L HA 0.475 4.817 4.340 0.004 0.000 0.270 523 L C -0.931 175.929 176.870 -0.017 0.000 1.003 523 L CA -0.426 54.434 54.840 0.034 0.000 0.862 523 L CB 1.045 43.164 42.059 0.101 0.000 1.221 523 L HN 0.522 nan 8.230 nan 0.000 0.430 524 L N 4.148 125.357 121.223 -0.024 0.000 2.317 524 L HA 0.510 4.852 4.340 0.004 0.000 0.281 524 L C -0.271 176.482 176.870 -0.195 0.000 1.024 524 L CA -0.384 54.424 54.840 -0.054 0.000 0.810 524 L CB 1.834 43.898 42.059 0.008 0.000 1.240 524 L HN 0.539 nan 8.230 nan 0.000 0.427 525 Q N 2.601 122.288 119.800 -0.188 0.000 2.333 525 Q HA 0.747 5.089 4.340 0.004 0.000 0.268 525 Q C -1.435 174.393 176.000 -0.286 0.000 1.007 525 Q CA -0.593 55.060 55.803 -0.250 0.000 0.810 525 Q CB 2.118 30.781 28.738 -0.126 0.000 1.264 525 Q HN 0.793 nan 8.270 nan 0.000 0.452 526 A N 3.922 126.497 122.820 -0.408 0.000 2.365 526 A HA 0.437 4.759 4.320 0.004 0.000 0.318 526 A C 0.135 177.164 177.584 -0.925 0.000 1.091 526 A CA -0.509 51.033 52.037 -0.826 0.000 0.763 526 A CB 1.070 19.834 19.000 -0.393 0.000 1.248 526 A HN 1.017 nan 8.150 nan 0.000 0.442 527 N N 0.176 117.874 118.700 -1.671 0.000 2.661 527 N HA -0.247 4.495 4.740 0.004 0.000 0.249 527 N C 1.023 176.325 175.510 -0.348 0.000 1.142 527 N CA 2.437 55.087 53.050 -0.668 0.000 0.727 527 N CB -0.761 37.576 38.487 -0.251 0.000 1.099 527 N HN 2.191 nan 8.380 nan 0.000 0.558 528 G N -1.640 106.953 108.800 -0.346 0.000 2.159 528 G HA2 -0.309 3.653 3.960 0.004 0.000 0.256 528 G HA3 -0.309 3.653 3.960 0.004 0.000 0.256 528 G C 0.153 174.986 174.900 -0.112 0.000 0.977 528 G CA 0.437 45.429 45.100 -0.180 0.000 0.652 528 G HN 0.536 nan 8.290 nan 0.000 0.531 529 N N 1.039 119.628 118.700 -0.185 0.000 2.434 529 N HA 0.374 5.117 4.740 0.004 0.000 0.266 529 N C -0.285 175.109 175.510 -0.193 0.000 1.223 529 N CA -0.501 52.478 53.050 -0.119 0.000 0.972 529 N CB 0.399 38.814 38.487 -0.121 0.000 1.207 529 N HN 0.119 nan 8.380 nan 0.000 0.525 530 D N 1.557 121.886 120.400 -0.118 0.000 2.488 530 D HA 0.070 4.713 4.640 0.004 0.000 0.238 530 D C -1.771 174.286 176.300 -0.405 0.000 1.138 530 D CA -0.357 53.473 54.000 -0.283 0.000 0.873 530 D CB -0.001 40.814 40.800 0.024 0.000 1.183 530 D HN 0.282 nan 8.370 nan 0.000 0.458 531 P HA 0.071 nan 4.420 nan 0.000 0.270 531 P C -0.421 176.632 177.300 -0.411 0.000 1.223 531 P CA -0.065 62.614 63.100 -0.703 0.000 0.785 531 P CB 1.220 32.042 31.700 -1.463 0.000 0.923 532 E N 0.040 120.056 120.200 -0.307 0.000 2.393 532 E HA 0.570 4.922 4.350 0.004 0.000 0.265 532 E C -0.659 175.699 176.600 -0.403 0.000 0.941 532 E CA -1.030 55.178 56.400 -0.320 0.000 0.801 532 E CB 1.483 31.003 29.700 -0.300 0.000 1.313 532 E HN 0.329 nan 8.360 nan 0.000 0.435 533 L N 1.140 121.960 121.223 -0.672 0.000 2.330 533 L HA 0.625 4.968 4.340 0.004 0.000 0.271 533 L C -1.127 175.032 176.870 -1.185 0.000 1.013 533 L CA -0.637 53.833 54.840 -0.618 0.000 0.816 533 L CB 0.745 42.585 42.059 -0.364 0.000 1.287 533 L HN 0.455 nan 8.230 nan 0.000 0.435 534 F N -0.014 119.741 119.950 -0.325 0.000 2.650 534 F HA 0.301 4.831 4.527 0.004 0.000 0.310 534 F C -0.386 175.246 175.800 -0.282 0.000 1.112 534 F CA -0.613 57.069 58.000 -0.531 0.000 0.986 534 F CB 1.825 40.197 39.000 -1.047 0.000 1.285 534 F HN 0.325 nan 8.300 nan 0.000 0.440 535 Q N 3.526 123.300 119.800 -0.042 0.000 2.290 535 Q HA 0.570 4.912 4.340 0.004 0.000 0.259 535 Q C -0.727 175.426 176.000 0.255 0.000 0.941 535 Q CA -0.583 55.277 55.803 0.096 0.000 0.912 535 Q CB 1.324 30.129 28.738 0.112 0.000 1.244 535 Q HN 0.722 nan 8.270 nan 0.000 0.441 536 I N 5.713 126.431 120.570 0.247 0.000 2.692 536 I HA 0.083 4.255 4.170 0.004 0.000 0.284 536 I C -1.955 174.282 176.117 0.200 0.000 1.159 536 I CA -1.883 59.577 61.300 0.266 0.000 1.423 536 I CB 0.542 38.613 38.000 0.118 0.000 1.380 536 I HN 0.465 nan 8.210 nan 0.000 0.580 537 P HA 0.042 nan 4.420 nan 0.000 0.261 537 P C -1.994 175.363 177.300 0.096 0.000 1.203 537 P CA -0.750 62.433 63.100 0.138 0.000 0.767 537 P CB 0.246 32.010 31.700 0.107 0.000 0.785 538 P HA -0.277 nan 4.420 nan 0.000 0.217 538 P C 1.388 178.727 177.300 0.065 0.000 1.158 538 P CA 1.577 64.727 63.100 0.084 0.000 0.887 538 P CB -0.245 31.507 31.700 0.087 0.000 0.792 539 E N -0.904 119.331 120.200 0.057 0.000 2.463 539 E HA -0.149 4.203 4.350 0.004 0.000 0.201 539 E C 1.324 177.945 176.600 0.036 0.000 1.045 539 E CA 1.003 57.429 56.400 0.043 0.000 0.872 539 E CB -0.788 28.935 29.700 0.037 0.000 0.797 539 E HN 0.242 nan 8.360 nan 0.000 0.538 540 L N 0.555 121.801 121.223 0.039 0.000 2.556 540 L HA 0.124 4.466 4.340 0.004 0.000 0.226 540 L C 0.600 177.491 176.870 0.034 0.000 1.089 540 L CA 0.270 55.128 54.840 0.030 0.000 0.864 540 L CB 0.668 42.739 42.059 0.020 0.000 1.067 540 L HN -0.129 nan 8.230 nan 0.000 0.477 541 V N 2.008 121.946 119.914 0.040 0.000 2.299 541 V HA 0.148 4.270 4.120 0.004 0.000 0.255 541 V C 0.105 176.233 176.094 0.056 0.000 1.100 541 V CA -0.702 61.623 62.300 0.041 0.000 0.938 541 V CB 0.663 32.509 31.823 0.037 0.000 1.139 541 V HN 0.033 nan 8.190 nan 0.000 0.490 542 L N 5.746 127.003 121.223 0.057 0.000 2.410 542 L HA 0.381 4.724 4.340 0.004 0.000 0.273 542 L C 0.211 177.117 176.870 0.061 0.000 1.144 542 L CA 0.846 55.712 54.840 0.043 0.000 0.863 542 L CB 0.224 42.303 42.059 0.034 0.000 1.140 542 L HN 0.635 nan 8.230 nan 0.000 0.463 543 E N 3.405 123.624 120.200 0.032 0.000 2.336 543 E HA 0.623 4.975 4.350 0.004 0.000 0.267 543 E C -1.507 175.057 176.600 -0.061 0.000 0.906 543 E CA -1.038 55.390 56.400 0.046 0.000 0.781 543 E CB 2.520 32.283 29.700 0.106 0.000 1.261 543 E HN 0.373 nan 8.360 nan 0.000 0.436 544 V N 2.906 122.770 119.914 -0.083 0.000 2.443 544 V HA 0.313 4.435 4.120 0.004 0.000 0.293 544 V C -2.367 173.705 176.094 -0.038 0.000 1.021 544 V CA -1.797 60.392 62.300 -0.184 0.000 0.848 544 V CB 1.609 33.077 31.823 -0.593 0.000 0.998 544 V HN 0.536 nan 8.190 nan 0.000 0.424 545 P HA 0.312 nan 4.420 nan 0.000 0.281 545 P C -0.887 176.454 177.300 0.069 0.000 1.252 545 P CA -0.179 62.922 63.100 0.001 0.000 0.778 545 P CB 1.229 32.923 31.700 -0.009 0.000 0.895 546 I N 4.759 125.413 120.570 0.140 0.000 2.342 546 I HA 0.392 4.564 4.170 0.004 0.000 0.291 546 I C 1.160 177.489 176.117 0.353 0.000 1.010 546 I CA -0.288 61.171 61.300 0.266 0.000 1.308 546 I CB 0.259 38.498 38.000 0.398 0.000 1.400 546 I HN 0.484 nan 8.210 nan 0.000 0.488 547 R N 4.091 124.780 120.500 0.315 0.000 2.707 547 R HA 0.450 4.793 4.340 0.004 0.000 0.272 547 R C -1.463 174.851 176.300 0.024 0.000 1.011 547 R CA -0.878 55.423 56.100 0.335 0.000 0.893 547 R CB 1.536 31.971 30.300 0.226 0.000 1.233 547 R HN 0.575 nan 8.270 nan 0.000 0.464 548 H N 1.895 120.763 119.070 -0.336 0.000 2.511 548 H HA 0.346 4.904 4.556 0.004 0.000 0.346 548 H C -1.688 173.327 175.328 -0.523 0.000 1.128 548 H CA -1.549 54.097 56.048 -0.671 0.000 1.342 548 H CB 1.798 31.012 29.762 -0.913 0.000 1.470 548 H HN 0.364 nan 8.280 nan 0.000 0.546 549 P HA 0.015 nan 4.420 nan 0.000 0.242 549 P C -0.198 176.775 177.300 -0.545 0.000 1.197 549 P CA 1.160 63.553 63.100 -1.179 0.000 0.765 549 P CB 0.401 31.185 31.700 -1.527 0.000 0.936 550 K N -2.997 117.240 120.400 -0.272 0.000 2.601 550 K HA 0.191 4.513 4.320 0.004 0.000 0.214 550 K C 0.044 176.840 176.600 0.326 0.000 1.628 550 K CA -0.073 56.228 56.287 0.024 0.000 1.036 550 K CB 0.633 33.125 32.500 -0.013 0.000 1.352 550 K HN 0.065 nan 8.250 nan 0.000 0.607 551 F N 2.504 122.476 119.950 0.037 0.000 2.303 551 F HA 0.161 4.691 4.527 0.004 0.000 0.368 551 F C 0.717 176.322 175.800 -0.325 0.000 1.105 551 F CA -0.775 57.018 58.000 -0.345 0.000 1.153 551 F CB 0.884 39.289 39.000 -0.991 0.000 1.362 551 F HN -0.071 nan 8.300 nan 0.000 0.511 552 D N 3.716 124.168 120.400 0.086 0.000 2.338 552 D HA -0.062 4.580 4.640 0.004 0.000 0.239 552 D C 1.190 177.588 176.300 0.163 0.000 1.095 552 D CA 0.439 54.506 54.000 0.111 0.000 0.888 552 D CB 0.148 41.031 40.800 0.138 0.000 0.899 552 D HN 0.651 nan 8.370 nan 0.000 0.525 553 W N -1.587 119.831 121.300 0.197 0.000 3.058 553 W HA 0.153 4.815 4.660 0.004 0.000 0.306 553 W C 1.116 177.716 176.519 0.135 0.000 1.188 553 W CA -0.541 56.871 57.345 0.112 0.000 1.651 553 W CB -1.140 28.338 29.460 0.031 0.000 1.051 553 W HN -0.183 nan 8.180 nan 0.000 0.592 554 F N 4.110 123.801 119.950 -0.433 0.000 2.051 554 F HA -0.201 4.328 4.527 0.004 0.000 0.296 554 F C 2.735 178.506 175.800 -0.048 0.000 1.122 554 F CA 3.419 61.189 58.000 -0.383 0.000 1.201 554 F CB -0.272 38.487 39.000 -0.402 0.000 0.978 554 F HN -0.181 nan 8.300 nan 0.000 0.472 555 K N -0.500 119.999 120.400 0.164 0.000 2.173 555 K HA -0.242 4.080 4.320 0.004 0.000 0.207 555 K C 1.308 177.940 176.600 0.052 0.000 1.046 555 K CA 2.103 58.462 56.287 0.120 0.000 0.929 555 K CB -0.770 31.803 32.500 0.122 0.000 0.720 555 K HN 0.261 nan 8.250 nan 0.000 0.453 556 D N 0.878 121.322 120.400 0.073 0.000 2.378 556 D HA -0.018 4.624 4.640 0.004 0.000 0.227 556 D C 1.671 177.994 176.300 0.038 0.000 1.012 556 D CA 0.553 54.598 54.000 0.076 0.000 0.905 556 D CB 0.087 40.963 40.800 0.127 0.000 0.895 556 D HN 0.297 nan 8.370 nan 0.000 0.532 557 L N -0.058 121.137 121.223 -0.047 0.000 2.376 557 L HA -0.002 4.341 4.340 0.004 0.000 0.219 557 L C 1.455 178.304 176.870 -0.035 0.000 1.133 557 L CA 0.627 55.408 54.840 -0.099 0.000 0.816 557 L CB -0.230 41.608 42.059 -0.367 0.000 0.933 557 L HN 0.111 nan 8.230 nan 0.000 0.449 558 G N 0.686 109.476 108.800 -0.017 0.000 2.198 558 G HA2 -0.267 3.696 3.960 0.004 0.000 0.257 558 G HA3 -0.267 3.696 3.960 0.004 0.000 0.257 558 G C -0.037 174.869 174.900 0.009 0.000 1.042 558 G CA -0.152 44.968 45.100 0.034 0.000 0.791 558 G HN 0.222 nan 8.290 nan 0.000 0.502 559 L N -0.270 120.901 121.223 -0.087 0.000 2.309 559 L HA 0.782 5.124 4.340 0.004 0.000 0.282 559 L C 0.560 177.306 176.870 -0.206 0.000 1.036 559 L CA -0.689 54.054 54.840 -0.162 0.000 0.806 559 L CB 1.747 43.694 42.059 -0.186 0.000 1.220 559 L HN 0.490 nan 8.230 nan 0.000 0.429 560 K N 1.822 121.970 120.400 -0.421 0.000 2.555 560 K HA 0.545 4.867 4.320 0.004 0.000 0.279 560 K C -2.008 174.684 176.600 0.154 0.000 0.986 560 K CA -1.043 55.143 56.287 -0.168 0.000 0.880 560 K CB 2.545 34.852 32.500 -0.321 0.000 1.474 560 K HN 0.591 nan 8.250 nan 0.000 0.433 561 W N 2.077 123.420 121.300 0.072 0.000 3.137 561 W HA 0.330 4.992 4.660 0.004 0.000 0.324 561 W C -1.330 175.342 176.519 0.256 0.000 1.253 561 W CA -0.916 56.577 57.345 0.246 0.000 1.183 561 W CB 1.647 31.111 29.460 0.006 0.000 1.424 561 W HN 0.712 nan 8.180 nan 0.000 0.566 562 Y N 0.664 120.875 120.300 -0.147 0.000 2.346 562 Y HA 0.500 5.052 4.550 0.004 0.000 0.330 562 Y C 1.026 177.092 175.900 0.277 0.000 1.178 562 Y CA 0.325 58.396 58.100 -0.049 0.000 1.331 562 Y CB 0.364 38.635 38.460 -0.314 0.000 1.253 562 Y HN 0.440 nan 8.280 nan 0.000 0.529 563 G N 2.494 111.504 108.800 0.350 0.000 2.511 563 G HA2 -0.037 3.925 3.960 0.004 0.000 0.217 563 G HA3 -0.037 3.925 3.960 0.004 0.000 0.217 563 G C -0.196 175.022 174.900 0.530 0.000 1.133 563 G CA 0.001 45.380 45.100 0.464 0.000 0.792 563 G HN 0.549 nan 8.290 nan 0.000 0.539 564 L N 2.509 123.991 121.223 0.432 0.000 2.262 564 L HA 0.473 4.816 4.340 0.004 0.000 0.288 564 L C -2.293 174.713 176.870 0.227 0.000 1.035 564 L CA -2.627 52.383 54.840 0.284 0.000 0.820 564 L CB 1.683 43.849 42.059 0.178 0.000 1.204 564 L HN -0.166 nan 8.230 nan 0.000 0.424 565 P HA 0.361 nan 4.420 nan 0.000 0.297 565 P C -1.477 175.708 177.300 -0.191 0.000 1.342 565 P CA -0.427 62.489 63.100 -0.306 0.000 0.801 565 P CB 1.533 32.573 31.700 -1.100 0.000 0.920 566 A N 4.525 127.242 122.820 -0.171 0.000 2.702 566 A HA 0.373 4.695 4.320 0.004 0.000 0.305 566 A C -0.154 177.192 177.584 -0.396 0.000 1.213 566 A CA -0.633 51.241 52.037 -0.272 0.000 0.745 566 A CB 0.547 19.399 19.000 -0.247 0.000 1.161 566 A HN 0.300 nan 8.150 nan 0.000 0.445 567 V N 2.431 121.975 119.914 -0.616 0.000 2.694 567 V HA 0.169 4.292 4.120 0.004 0.000 0.306 567 V C 1.359 177.031 176.094 -0.703 0.000 1.054 567 V CA 1.610 63.479 62.300 -0.718 0.000 1.161 567 V CB 1.171 32.345 31.823 -1.082 0.000 0.916 567 V HN 1.160 nan 8.190 nan 0.000 0.490 568 S N 1.162 116.622 115.700 -0.400 0.000 2.787 568 S HA 0.067 4.539 4.470 0.004 0.000 0.255 568 S C 0.750 175.278 174.600 -0.119 0.000 1.051 568 S CA 0.007 58.062 58.200 -0.241 0.000 1.124 568 S CB -0.063 63.031 63.200 -0.176 0.000 1.104 568 S HN 0.809 nan 8.310 nan 0.000 0.623 569 N N 1.160 119.786 118.700 -0.124 0.000 2.236 569 N HA 0.310 5.052 4.740 0.004 0.000 0.196 569 N C 0.245 175.764 175.510 0.016 0.000 1.114 569 N CA -0.241 52.770 53.050 -0.065 0.000 0.859 569 N CB -0.343 38.078 38.487 -0.110 0.000 0.982 569 N HN 0.389 nan 8.380 nan 0.000 0.493 570 M N 0.167 119.816 119.600 0.081 0.000 2.267 570 M HA 0.284 4.766 4.480 0.004 0.000 0.303 570 M C -0.591 175.857 176.300 0.248 0.000 1.164 570 M CA -0.933 54.502 55.300 0.225 0.000 1.060 570 M CB 0.970 33.788 32.600 0.363 0.000 1.455 570 M HN 0.026 nan 8.290 nan 0.000 0.483 571 L N 2.342 123.717 121.223 0.254 0.000 2.341 571 L HA 0.581 4.924 4.340 0.004 0.000 0.278 571 L C -1.580 175.416 176.870 0.210 0.000 1.005 571 L CA -0.896 54.069 54.840 0.208 0.000 0.818 571 L CB 1.472 43.601 42.059 0.117 0.000 1.259 571 L HN 0.582 nan 8.230 nan 0.000 0.418 572 L N 4.583 125.924 121.223 0.198 0.000 2.265 572 L HA 0.516 4.858 4.340 0.004 0.000 0.289 572 L C -0.323 176.586 176.870 0.065 0.000 1.033 572 L CA 0.137 54.983 54.840 0.010 0.000 0.814 572 L CB 0.954 42.996 42.059 -0.029 0.000 1.203 572 L HN 0.841 nan 8.230 nan 0.000 0.423 573 E N 6.047 126.202 120.200 -0.075 0.000 2.109 573 E HA 0.457 4.810 4.350 0.004 0.000 0.278 573 E C -1.338 175.195 176.600 -0.112 0.000 0.954 573 E CA -0.411 55.949 56.400 -0.067 0.000 0.779 573 E CB 0.783 30.435 29.700 -0.079 0.000 1.093 573 E HN 0.724 nan 8.360 nan 0.000 0.401 574 I N 3.461 123.962 120.570 -0.115 0.000 2.466 574 I HA 0.300 4.472 4.170 0.004 0.000 0.289 574 I C 0.756 176.601 176.117 -0.454 0.000 1.026 574 I CA -0.834 60.268 61.300 -0.329 0.000 1.078 574 I CB 2.019 39.827 38.000 -0.319 0.000 1.249 574 I HN 0.869 nan 8.210 nan 0.000 0.429 575 G N 4.313 112.766 108.800 -0.578 0.000 2.422 575 G HA2 -0.137 3.825 3.960 0.004 0.000 0.301 575 G HA3 -0.137 3.825 3.960 0.004 0.000 0.301 575 G C 1.064 175.963 174.900 -0.001 0.000 0.981 575 G CA 0.946 45.916 45.100 -0.216 0.000 0.994 575 G HN 1.515 nan 8.290 nan 0.000 0.514 576 G N -1.777 106.995 108.800 -0.047 0.000 2.304 576 G HA2 -0.281 3.682 3.960 0.004 0.000 0.252 576 G HA3 -0.281 3.682 3.960 0.004 0.000 0.252 576 G C 0.640 175.478 174.900 -0.104 0.000 1.014 576 G CA 0.542 45.629 45.100 -0.023 0.000 0.619 576 G HN 1.336 nan 8.290 nan 0.000 0.525 577 L N 1.046 122.143 121.223 -0.210 0.000 2.397 577 L HA 0.502 4.844 4.340 0.004 0.000 0.271 577 L C 0.405 177.015 176.870 -0.434 0.000 1.148 577 L CA -0.118 54.480 54.840 -0.403 0.000 0.825 577 L CB 0.695 42.386 42.059 -0.613 0.000 1.117 577 L HN 0.232 nan 8.230 nan 0.000 0.456 578 E N 2.660 122.560 120.200 -0.500 0.000 2.158 578 E HA 0.381 4.733 4.350 0.004 0.000 0.271 578 E C -1.458 174.837 176.600 -0.508 0.000 0.911 578 E CA -0.401 55.785 56.400 -0.358 0.000 0.767 578 E CB 1.631 31.224 29.700 -0.178 0.000 1.120 578 E HN 0.289 nan 8.360 nan 0.000 0.405 579 F N 1.873 121.797 119.950 -0.045 0.000 2.307 579 F HA 0.099 4.629 4.527 0.004 0.000 0.369 579 F C 1.481 177.315 175.800 0.056 0.000 1.076 579 F CA -0.541 57.455 58.000 -0.007 0.000 1.149 579 F CB 1.127 40.109 39.000 -0.030 0.000 1.410 579 F HN 0.429 nan 8.300 nan 0.000 0.481 580 S N 1.141 116.952 115.700 0.185 0.000 2.469 580 S HA 0.101 4.573 4.470 0.004 0.000 0.238 580 S C 0.836 175.559 174.600 0.205 0.000 0.998 580 S CA 0.451 58.750 58.200 0.165 0.000 0.957 580 S CB -0.021 63.254 63.200 0.126 0.000 0.764 580 S HN 0.500 nan 8.310 nan 0.000 0.514 581 A N 0.671 123.660 122.820 0.282 0.000 2.375 581 A HA 0.596 4.918 4.320 0.004 0.000 0.291 581 A C -0.112 177.705 177.584 0.389 0.000 1.160 581 A CA -0.569 51.658 52.037 0.316 0.000 0.747 581 A CB 0.531 19.720 19.000 0.316 0.000 1.170 581 A HN 1.004 nan 8.150 nan 0.000 0.458 582 C N 0.685 120.166 119.300 0.302 0.000 3.181 582 C HA 0.436 4.898 4.460 0.004 0.000 0.216 582 C C -2.624 172.505 174.990 0.231 0.000 1.834 582 C CA -1.735 57.427 59.018 0.240 0.000 1.208 582 C CB -0.464 27.435 27.740 0.265 0.000 2.103 582 C HN 0.590 nan 8.230 nan 0.000 0.579 583 P HA 0.143 nan 4.420 nan 0.000 0.261 583 P C -0.563 176.783 177.300 0.076 0.000 1.165 583 P CA 1.274 64.361 63.100 -0.022 0.000 0.759 583 P CB 0.224 31.887 31.700 -0.063 0.000 0.772 584 F N 0.174 120.077 119.950 -0.078 0.000 2.576 584 F HA 0.750 5.279 4.527 0.004 0.000 0.313 584 F C -0.663 175.042 175.800 -0.157 0.000 1.078 584 F CA -1.285 56.665 58.000 -0.082 0.000 0.921 584 F CB 1.669 40.511 39.000 -0.264 0.000 1.232 584 F HN 0.390 nan 8.300 nan 0.000 0.459 585 S N 0.840 116.645 115.700 0.175 0.000 2.564 585 S HA 0.978 5.450 4.470 0.004 0.000 0.274 585 S C -0.688 173.901 174.600 -0.017 0.000 1.124 585 S CA -0.135 58.093 58.200 0.046 0.000 0.869 585 S CB 1.599 64.867 63.200 0.114 0.000 1.105 585 S HN 1.514 nan 8.310 nan 0.000 0.472 586 G N 0.116 108.854 108.800 -0.102 0.000 3.433 586 G HA2 0.704 4.666 3.960 0.004 0.000 0.173 586 G HA3 0.704 4.666 3.960 0.004 0.000 0.173 586 G C -1.644 173.276 174.900 0.033 0.000 1.196 586 G CA -0.173 44.809 45.100 -0.197 0.000 1.062 586 G HN 1.237 nan 8.290 nan 0.000 0.699 587 W N -1.161 120.126 121.300 -0.022 0.000 3.118 587 W HA 0.803 5.465 4.660 0.004 0.000 0.328 587 W C -1.618 174.882 176.519 -0.032 0.000 1.239 587 W CA -2.289 55.054 57.345 -0.003 0.000 1.176 587 W CB 0.304 29.816 29.460 0.086 0.000 1.433 587 W HN 0.477 nan 8.180 nan 0.000 0.562 588 Y N 2.576 123.050 120.300 0.290 0.000 2.326 588 Y HA 0.323 4.876 4.550 0.004 0.000 0.333 588 Y C 0.902 176.853 175.900 0.085 0.000 1.240 588 Y CA -0.612 57.540 58.100 0.087 0.000 1.365 588 Y CB 1.204 39.610 38.460 -0.091 0.000 1.289 588 Y HN 0.418 nan 8.280 nan 0.000 0.548 589 M N 1.974 121.714 119.600 0.232 0.000 2.268 589 M HA 0.332 4.814 4.480 0.004 0.000 0.344 589 M C 1.080 177.368 176.300 -0.019 0.000 1.106 589 M CA -0.135 55.233 55.300 0.112 0.000 1.010 589 M CB 1.335 33.986 32.600 0.085 0.000 1.649 589 M HN 0.900 nan 8.290 nan 0.000 0.443 590 G N 1.653 110.407 108.800 -0.077 0.000 2.624 590 G HA2 -0.360 3.602 3.960 0.004 0.000 0.221 590 G HA3 -0.360 3.602 3.960 0.004 0.000 0.221 590 G C 1.166 175.928 174.900 -0.230 0.000 1.169 590 G CA 2.042 47.029 45.100 -0.188 0.000 0.771 590 G HN 0.902 nan 8.290 nan 0.000 0.598 591 T N -0.748 113.709 114.554 -0.161 0.000 2.802 591 T HA -0.145 4.207 4.350 0.004 0.000 0.269 591 T C 1.918 176.469 174.700 -0.248 0.000 1.062 591 T CA 1.906 63.872 62.100 -0.223 0.000 1.133 591 T CB -0.390 68.329 68.868 -0.249 0.000 0.852 591 T HN 0.590 nan 8.240 nan 0.000 0.485 592 E N 0.952 121.017 120.200 -0.225 0.000 2.031 592 E HA -0.058 4.294 4.350 0.004 0.000 0.193 592 E C 2.227 178.565 176.600 -0.437 0.000 0.994 592 E CA 1.655 57.923 56.400 -0.220 0.000 0.800 592 E CB -0.289 29.404 29.700 -0.011 0.000 0.752 592 E HN 0.621 nan 8.360 nan 0.000 0.447 593 I N 0.353 120.499 120.570 -0.707 0.000 2.296 593 I HA -0.053 4.120 4.170 0.004 0.000 0.242 593 I C 2.644 178.227 176.117 -0.890 0.000 1.087 593 I CA 0.931 61.542 61.300 -1.149 0.000 1.393 593 I CB -0.668 36.458 38.000 -1.456 0.000 1.093 593 I HN 0.106 nan 8.210 nan 0.000 0.421 594 G N 0.776 109.257 108.800 -0.532 0.000 2.450 594 G HA2 -0.129 3.833 3.960 0.004 0.000 0.220 594 G HA3 -0.129 3.833 3.960 0.004 0.000 0.220 594 G C 1.565 176.391 174.900 -0.124 0.000 1.130 594 G CA 1.200 46.167 45.100 -0.223 0.000 0.760 594 G HN 0.269 nan 8.290 nan 0.000 0.557 595 V N -0.412 119.386 119.914 -0.194 0.000 2.743 595 V HA 0.139 4.261 4.120 0.004 0.000 0.237 595 V C 2.657 178.679 176.094 -0.120 0.000 1.113 595 V CA 0.609 62.826 62.300 -0.137 0.000 1.141 595 V CB -0.086 31.631 31.823 -0.176 0.000 0.873 595 V HN 0.091 nan 8.190 nan 0.000 0.486 596 R N 0.747 121.144 120.500 -0.171 0.000 2.052 596 R HA 0.021 4.363 4.340 0.004 0.000 0.224 596 R C 1.888 178.126 176.300 -0.103 0.000 1.149 596 R CA 1.408 57.431 56.100 -0.129 0.000 0.962 596 R CB -1.000 29.213 30.300 -0.144 0.000 0.856 596 R HN 0.478 nan 8.270 nan 0.000 0.433 597 D N 0.045 120.300 120.400 -0.241 0.000 2.178 597 D HA -0.139 4.504 4.640 0.004 0.000 0.201 597 D C 1.897 178.137 176.300 -0.100 0.000 0.980 597 D CA 1.202 55.042 54.000 -0.267 0.000 0.842 597 D CB -0.015 40.321 40.800 -0.773 0.000 0.948 597 D HN 0.363 nan 8.370 nan 0.000 0.472 598 Y N -0.241 119.932 120.300 -0.212 0.000 2.301 598 Y HA -0.019 4.533 4.550 0.004 0.000 0.295 598 Y C 2.459 178.384 175.900 0.042 0.000 1.126 598 Y CA 0.188 58.244 58.100 -0.074 0.000 1.154 598 Y CB 0.320 38.711 38.460 -0.115 0.000 1.075 598 Y HN -0.026 nan 8.280 nan 0.000 0.534 599 C N -0.310 119.092 119.300 0.171 0.000 2.799 599 C HA 0.116 4.578 4.460 0.004 0.000 0.267 599 C C 0.300 175.330 174.990 0.067 0.000 1.257 599 C CA -0.664 58.418 59.018 0.108 0.000 1.702 599 C CB -1.062 26.717 27.740 0.065 0.000 1.934 599 C HN 0.273 nan 8.230 nan 0.000 0.594 600 D N 1.267 121.701 120.400 0.057 0.000 2.443 600 D HA 0.015 4.657 4.640 0.004 0.000 0.239 600 D C 0.935 177.273 176.300 0.062 0.000 1.136 600 D CA 0.496 54.519 54.000 0.038 0.000 0.879 600 D CB 0.412 41.232 40.800 0.034 0.000 1.195 600 D HN 0.117 nan 8.370 nan 0.000 0.443 601 N N -0.083 118.643 118.700 0.043 0.000 2.166 601 N HA -0.121 4.622 4.740 0.004 0.000 0.186 601 N C 0.821 176.364 175.510 0.055 0.000 1.019 601 N CA 0.922 54.002 53.050 0.049 0.000 0.856 601 N CB 0.194 38.703 38.487 0.036 0.000 0.993 601 N HN 0.145 nan 8.380 nan 0.000 0.426 602 S N 0.169 115.902 115.700 0.054 0.000 2.710 602 S HA 0.203 4.676 4.470 0.004 0.000 0.224 602 S C 0.592 175.239 174.600 0.080 0.000 0.948 602 S CA 0.013 58.247 58.200 0.056 0.000 0.949 602 S CB 0.244 63.475 63.200 0.052 0.000 0.778 602 S HN 0.173 nan 8.310 nan 0.000 0.498 603 R N -0.191 120.375 120.500 0.110 0.000 2.845 603 R HA 0.365 4.708 4.340 0.004 0.000 0.112 603 R C 0.531 176.938 176.300 0.179 0.000 1.012 603 R CA -0.578 55.638 56.100 0.194 0.000 0.744 603 R CB -0.959 29.492 30.300 0.252 0.000 0.926 603 R HN 0.145 nan 8.270 nan 0.000 0.376 604 Y N 1.583 121.972 120.300 0.149 0.000 2.616 604 Y HA -0.018 4.534 4.550 0.004 0.000 0.296 604 Y C 0.437 176.392 175.900 0.092 0.000 1.154 604 Y CA 0.306 58.490 58.100 0.139 0.000 1.325 604 Y CB -0.762 37.839 38.460 0.235 0.000 1.007 604 Y HN 0.477 nan 8.280 nan 0.000 0.542 605 N N 1.046 119.866 118.700 0.201 0.000 2.726 605 N HA -0.234 4.508 4.740 0.004 0.000 0.287 605 N C 0.430 176.017 175.510 0.128 0.000 1.052 605 N CA 0.782 53.913 53.050 0.134 0.000 0.805 605 N CB -0.978 37.561 38.487 0.087 0.000 0.944 605 N HN 0.635 nan 8.380 nan 0.000 0.574 606 I N -2.020 118.634 120.570 0.139 0.000 3.956 606 I HA 0.146 4.318 4.170 0.004 0.000 0.333 606 I C 1.336 177.530 176.117 0.128 0.000 1.302 606 I CA -0.452 60.909 61.300 0.103 0.000 1.122 606 I CB -0.020 37.998 38.000 0.031 0.000 1.013 606 I HN 0.212 nan 8.210 nan 0.000 0.405 607 L N 1.078 122.397 121.223 0.160 0.000 1.989 607 L HA -0.168 4.174 4.340 0.004 0.000 0.211 607 L C 2.743 179.792 176.870 0.300 0.000 1.071 607 L CA 1.687 56.662 54.840 0.225 0.000 0.749 607 L CB -0.612 41.565 42.059 0.196 0.000 0.890 607 L HN 0.347 nan 8.230 nan 0.000 0.431 608 E N 0.036 120.394 120.200 0.262 0.000 2.048 608 E HA -0.295 4.058 4.350 0.004 0.000 0.202 608 E C 1.988 178.629 176.600 0.069 0.000 1.021 608 E CA 1.751 58.248 56.400 0.162 0.000 0.825 608 E CB -0.286 29.467 29.700 0.088 0.000 0.756 608 E HN 0.550 nan 8.360 nan 0.000 0.454 609 E N 0.315 120.552 120.200 0.062 0.000 2.013 609 E HA -0.197 4.155 4.350 0.004 0.000 0.202 609 E C 2.304 178.937 176.600 0.054 0.000 1.018 609 E CA 1.651 58.067 56.400 0.026 0.000 0.834 609 E CB -0.185 29.534 29.700 0.032 0.000 0.770 609 E HN 0.040 nan 8.360 nan 0.000 0.459 610 V N 1.333 121.340 119.914 0.156 0.000 2.370 610 V HA -0.338 3.784 4.120 0.004 0.000 0.252 610 V C 2.240 178.484 176.094 0.249 0.000 1.068 610 V CA 1.957 64.444 62.300 0.311 0.000 1.061 610 V CB -0.880 31.156 31.823 0.354 0.000 0.656 610 V HN 0.360 nan 8.190 nan 0.000 0.455 611 A N -0.292 122.641 122.820 0.188 0.000 1.841 611 A HA -0.193 4.130 4.320 0.004 0.000 0.214 611 A C 2.290 179.835 177.584 -0.066 0.000 1.195 611 A CA 1.836 53.958 52.037 0.142 0.000 0.611 611 A CB -0.478 18.660 19.000 0.230 0.000 0.835 611 A HN 0.502 nan 8.150 nan 0.000 0.443 612 K N -0.042 120.274 120.400 -0.141 0.000 2.015 612 K HA -0.206 4.116 4.320 0.004 0.000 0.216 612 K C 2.011 178.422 176.600 -0.316 0.000 1.052 612 K CA 1.990 58.143 56.287 -0.222 0.000 0.937 612 K CB -0.271 32.112 32.500 -0.194 0.000 0.719 612 K HN 0.366 nan 8.250 nan 0.000 0.446 613 K N 0.190 120.329 120.400 -0.434 0.000 2.360 613 K HA -0.063 4.259 4.320 0.004 0.000 0.201 613 K C 1.859 177.840 176.600 -1.032 0.000 1.046 613 K CA 0.978 56.735 56.287 -0.883 0.000 0.945 613 K CB 0.003 31.688 32.500 -1.359 0.000 0.750 613 K HN 0.226 nan 8.250 nan 0.000 0.464 614 M N 0.112 119.396 119.600 -0.526 0.000 2.502 614 M HA -0.039 4.443 4.480 0.004 0.000 0.243 614 M C -0.375 175.792 176.300 -0.223 0.000 1.130 614 M CA 0.244 55.371 55.300 -0.287 0.000 1.055 614 M CB 0.019 32.646 32.600 0.045 0.000 1.457 614 M HN 0.035 nan 8.290 nan 0.000 0.488 615 D N 2.058 122.311 120.400 -0.244 0.000 3.082 615 D HA -0.156 4.486 4.640 0.004 0.000 0.234 615 D C -1.642 174.590 176.300 -0.113 0.000 1.159 615 D CA 0.497 54.385 54.000 -0.187 0.000 0.875 615 D CB -0.606 40.079 40.800 -0.191 0.000 0.946 615 D HN 0.162 nan 8.370 nan 0.000 0.411 616 L N 0.822 121.986 121.223 -0.098 0.000 2.301 616 L HA 0.526 4.868 4.340 0.004 0.000 0.264 616 L C 0.524 177.335 176.870 -0.099 0.000 1.016 616 L CA -1.208 53.610 54.840 -0.036 0.000 0.821 616 L CB 0.976 43.078 42.059 0.071 0.000 1.346 616 L HN -0.045 nan 8.230 nan 0.000 0.429 617 D N 1.464 121.838 120.400 -0.044 0.000 2.346 617 D HA 0.106 4.748 4.640 0.004 0.000 0.267 617 D C 0.160 176.357 176.300 -0.171 0.000 1.320 617 D CA 0.475 54.429 54.000 -0.075 0.000 0.951 617 D CB 0.660 41.460 40.800 0.001 0.000 1.079 617 D HN 0.483 nan 8.370 nan 0.000 0.509 618 M N 3.129 122.481 119.600 -0.414 0.000 2.475 618 M HA 0.150 4.632 4.480 0.004 0.000 0.261 618 M C 1.632 177.717 176.300 -0.358 0.000 1.177 618 M CA -0.198 54.578 55.300 -0.873 0.000 0.979 618 M CB 0.546 32.435 32.600 -1.185 0.000 1.482 618 M HN 0.175 nan 8.290 nan 0.000 0.484 619 R N 1.638 122.052 120.500 -0.143 0.000 2.075 619 R HA 0.011 4.354 4.340 0.004 0.000 0.226 619 R C 0.447 176.776 176.300 0.048 0.000 1.114 619 R CA 0.890 56.963 56.100 -0.045 0.000 0.972 619 R CB 0.015 30.294 30.300 -0.035 0.000 0.869 619 R HN 0.313 nan 8.270 nan 0.000 0.437 620 K N 0.285 120.747 120.400 0.104 0.000 2.378 620 K HA 0.262 4.584 4.320 0.004 0.000 0.252 620 K C 0.414 177.161 176.600 0.246 0.000 0.931 620 K CA -0.415 55.958 56.287 0.144 0.000 0.794 620 K CB 2.008 34.562 32.500 0.090 0.000 1.181 620 K HN -0.136 nan 8.250 nan 0.000 0.425 621 T N -1.401 113.281 114.554 0.213 0.000 2.759 621 T HA -0.232 4.120 4.350 0.004 0.000 0.269 621 T C 1.840 176.589 174.700 0.080 0.000 1.042 621 T CA 1.709 63.898 62.100 0.148 0.000 1.140 621 T CB -0.638 68.258 68.868 0.047 0.000 0.864 621 T HN 0.687 nan 8.240 nan 0.000 0.455 622 S N 2.051 117.797 115.700 0.076 0.000 2.571 622 S HA -0.077 4.395 4.470 0.004 0.000 0.245 622 S C 1.967 176.608 174.600 0.069 0.000 0.976 622 S CA 0.842 59.073 58.200 0.052 0.000 0.954 622 S CB -0.981 62.246 63.200 0.045 0.000 0.756 622 S HN 0.803 nan 8.310 nan 0.000 0.535 623 S N 1.295 117.068 115.700 0.122 0.000 2.548 623 S HA 0.296 4.769 4.470 0.004 0.000 0.215 623 S C 0.860 175.539 174.600 0.131 0.000 0.976 623 S CA -0.042 58.240 58.200 0.137 0.000 0.908 623 S CB -0.887 62.427 63.200 0.190 0.000 0.781 623 S HN 0.621 nan 8.310 nan 0.000 0.519 624 L N 1.324 122.591 121.223 0.073 0.000 3.634 624 L HA -0.176 4.166 4.340 0.004 0.000 0.423 624 L C 1.617 178.499 176.870 0.020 0.000 1.253 624 L CA 0.603 55.430 54.840 -0.022 0.000 0.885 624 L CB -2.475 39.581 42.059 -0.005 0.000 1.789 624 L HN 0.709 nan 8.230 nan 0.000 0.904 625 W N -0.014 121.302 121.300 0.026 0.000 2.363 625 W HA -0.142 4.520 4.660 0.004 0.000 0.296 625 W C 1.773 178.317 176.519 0.043 0.000 1.212 625 W CA 1.326 58.691 57.345 0.033 0.000 1.260 625 W CB -0.767 28.707 29.460 0.023 0.000 1.131 625 W HN 0.294 nan 8.180 nan 0.000 0.530 626 K N 1.056 121.109 120.400 -0.578 0.000 2.026 626 K HA -0.173 4.149 4.320 0.004 0.000 0.208 626 K C 1.548 178.047 176.600 -0.168 0.000 1.048 626 K CA 2.362 58.357 56.287 -0.486 0.000 0.929 626 K CB -0.439 31.590 32.500 -0.785 0.000 0.713 626 K HN 0.009 nan 8.250 nan 0.000 0.439 627 D N 0.762 121.069 120.400 -0.156 0.000 2.123 627 D HA -0.165 4.477 4.640 0.004 0.000 0.196 627 D C 2.018 178.322 176.300 0.006 0.000 0.992 627 D CA 1.141 55.100 54.000 -0.068 0.000 0.833 627 D CB -0.033 40.731 40.800 -0.059 0.000 0.954 627 D HN 0.211 nan 8.370 nan 0.000 0.455 628 Q N -0.085 119.745 119.800 0.051 0.000 2.050 628 Q HA -0.098 4.245 4.340 0.004 0.000 0.202 628 Q C 2.293 178.381 176.000 0.148 0.000 0.980 628 Q CA 1.342 57.211 55.803 0.109 0.000 0.840 628 Q CB -0.164 28.664 28.738 0.149 0.000 0.898 628 Q HN 0.313 nan 8.270 nan 0.000 0.424 629 A N 0.749 123.679 122.820 0.183 0.000 1.902 629 A HA -0.184 4.138 4.320 0.004 0.000 0.217 629 A C 2.040 179.733 177.584 0.181 0.000 1.181 629 A CA 1.111 53.288 52.037 0.234 0.000 0.623 629 A CB -0.684 18.488 19.000 0.288 0.000 0.818 629 A HN 0.357 nan 8.150 nan 0.000 0.443 630 L N 0.060 121.348 121.223 0.108 0.000 2.012 630 L HA -0.167 4.176 4.340 0.004 0.000 0.210 630 L C 2.437 179.344 176.870 0.063 0.000 1.073 630 L CA 2.101 56.983 54.840 0.069 0.000 0.748 630 L CB -0.482 41.578 42.059 0.003 0.000 0.891 630 L HN 0.186 nan 8.230 nan 0.000 0.431 631 V N -0.147 119.800 119.914 0.056 0.000 2.255 631 V HA -0.299 3.823 4.120 0.004 0.000 0.247 631 V C 2.656 178.786 176.094 0.060 0.000 1.051 631 V CA 2.027 64.358 62.300 0.052 0.000 1.018 631 V CB -0.837 31.021 31.823 0.058 0.000 0.641 631 V HN 0.481 nan 8.190 nan 0.000 0.445 632 E N 0.081 120.329 120.200 0.080 0.000 2.058 632 E HA -0.208 4.144 4.350 0.004 0.000 0.194 632 E C 2.164 178.790 176.600 0.043 0.000 0.997 632 E CA 1.626 58.060 56.400 0.056 0.000 0.801 632 E CB -0.469 29.246 29.700 0.025 0.000 0.746 632 E HN 0.597 nan 8.360 nan 0.000 0.450 633 I N 1.212 121.860 120.570 0.130 0.000 2.264 633 I HA -0.297 3.875 4.170 0.004 0.000 0.248 633 I C 1.670 177.852 176.117 0.108 0.000 1.111 633 I CA 1.192 62.612 61.300 0.201 0.000 1.382 633 I CB -0.384 37.782 38.000 0.277 0.000 1.060 633 I HN 0.066 nan 8.210 nan 0.000 0.418 634 N N 0.407 119.139 118.700 0.054 0.000 2.354 634 N HA -0.041 4.701 4.740 0.004 0.000 0.179 634 N C 1.792 177.298 175.510 -0.006 0.000 1.021 634 N CA 0.734 53.791 53.050 0.011 0.000 0.887 634 N CB 0.075 38.559 38.487 -0.004 0.000 0.974 634 N HN 0.185 nan 8.380 nan 0.000 0.437 635 I N 0.828 121.381 120.570 -0.028 0.000 2.226 635 I HA -0.172 4.000 4.170 0.004 0.000 0.245 635 I C 2.223 178.245 176.117 -0.158 0.000 1.100 635 I CA 0.896 62.136 61.300 -0.101 0.000 1.374 635 I CB -1.333 36.569 38.000 -0.164 0.000 1.057 635 I HN 0.105 nan 8.210 nan 0.000 0.413 636 A N 0.698 123.391 122.820 -0.213 0.000 1.902 636 A HA -0.143 4.180 4.320 0.004 0.000 0.217 636 A C 2.556 180.149 177.584 0.014 0.000 1.181 636 A CA 1.783 53.666 52.037 -0.256 0.000 0.623 636 A CB -0.969 17.627 19.000 -0.674 0.000 0.818 636 A HN 0.237 nan 8.150 nan 0.000 0.443 637 V N 0.095 120.043 119.914 0.057 0.000 2.295 637 V HA -0.263 3.860 4.120 0.004 0.000 0.246 637 V C 2.594 178.739 176.094 0.084 0.000 1.049 637 V CA 2.022 64.379 62.300 0.094 0.000 1.024 637 V CB -0.749 31.038 31.823 -0.060 0.000 0.648 637 V HN 0.573 nan 8.190 nan 0.000 0.447 638 L N -1.436 119.796 121.223 0.015 0.000 2.046 638 L HA -0.225 4.117 4.340 0.004 0.000 0.208 638 L C 2.479 179.410 176.870 0.102 0.000 1.077 638 L CA 2.059 56.916 54.840 0.028 0.000 0.747 638 L CB -0.722 41.346 42.059 0.014 0.000 0.896 638 L HN 0.414 nan 8.230 nan 0.000 0.432 639 Y N 0.814 121.084 120.300 -0.051 0.000 2.070 639 Y HA -0.307 4.246 4.550 0.004 0.000 0.280 639 Y C 2.855 178.751 175.900 -0.007 0.000 1.148 639 Y CA 1.770 59.825 58.100 -0.076 0.000 1.125 639 Y CB -0.510 37.832 38.460 -0.196 0.000 0.975 639 Y HN 0.072 nan 8.280 nan 0.000 0.492 640 S N 0.389 116.078 115.700 -0.018 0.000 2.368 640 S HA -0.252 4.220 4.470 0.004 0.000 0.226 640 S C 1.852 176.405 174.600 -0.078 0.000 1.044 640 S CA 1.837 59.986 58.200 -0.085 0.000 1.062 640 S CB -1.019 62.241 63.200 0.100 0.000 0.931 640 S HN 0.461 nan 8.310 nan 0.000 0.440 641 F N 1.941 121.833 119.950 -0.096 0.000 2.161 641 F HA -0.144 4.385 4.527 0.004 0.000 0.300 641 F C 2.678 178.414 175.800 -0.107 0.000 1.089 641 F CA 1.240 59.199 58.000 -0.068 0.000 1.282 641 F CB -0.521 38.464 39.000 -0.024 0.000 1.010 641 F HN 0.272 nan 8.300 nan 0.000 0.485 642 Q N -1.080 118.736 119.800 0.027 0.000 2.172 642 Q HA -0.111 4.231 4.340 0.004 0.000 0.200 642 Q C 2.331 178.239 176.000 -0.153 0.000 0.964 642 Q CA 1.462 57.231 55.803 -0.056 0.000 0.855 642 Q CB -0.276 28.429 28.738 -0.055 0.000 0.918 642 Q HN 0.269 nan 8.270 nan 0.000 0.444 643 S N 1.335 116.863 115.700 -0.285 0.000 2.383 643 S HA -0.105 4.368 4.470 0.004 0.000 0.227 643 S C 0.833 175.314 174.600 -0.199 0.000 1.026 643 S CA 1.243 59.254 58.200 -0.315 0.000 0.981 643 S CB -0.054 62.839 63.200 -0.511 0.000 0.818 643 S HN 0.332 nan 8.310 nan 0.000 0.472 644 D N 0.722 121.011 120.400 -0.186 0.000 2.328 644 D HA 0.162 4.805 4.640 0.004 0.000 0.221 644 D C -0.022 176.203 176.300 -0.124 0.000 1.072 644 D CA 0.076 53.983 54.000 -0.156 0.000 0.850 644 D CB -0.088 40.594 40.800 -0.196 0.000 0.922 644 D HN 0.241 nan 8.370 nan 0.000 0.516 645 K N -0.286 120.051 120.400 -0.105 0.000 3.096 645 K HA -0.142 4.181 4.320 0.004 0.000 0.266 645 K C -0.826 175.736 176.600 -0.063 0.000 1.043 645 K CA 0.145 56.386 56.287 -0.076 0.000 0.758 645 K CB -1.642 30.816 32.500 -0.070 0.000 1.260 645 K HN 0.060 nan 8.250 nan 0.000 0.481 646 V N 1.673 121.558 119.914 -0.049 0.000 2.347 646 V HA 0.091 4.214 4.120 0.004 0.000 0.280 646 V C 0.772 176.954 176.094 0.146 0.000 1.021 646 V CA -0.558 61.742 62.300 0.000 0.000 0.847 646 V CB 1.717 33.441 31.823 -0.164 0.000 0.990 646 V HN 0.267 nan 8.190 nan 0.000 0.444 647 T N 6.531 121.117 114.554 0.054 0.000 2.923 647 T HA 0.283 4.635 4.350 0.004 0.000 0.309 647 T C -0.191 174.567 174.700 0.097 0.000 1.059 647 T CA 1.055 63.118 62.100 -0.061 0.000 1.133 647 T CB 0.091 68.778 68.868 -0.302 0.000 1.053 647 T HN 0.603 nan 8.240 nan 0.000 0.530 648 I N 1.786 122.337 120.570 -0.031 0.000 2.793 648 I HA 0.524 4.696 4.170 0.004 0.000 0.295 648 I C -1.626 174.495 176.117 0.007 0.000 1.610 648 I CA -0.862 60.458 61.300 0.033 0.000 0.986 648 I CB 1.645 39.592 38.000 -0.088 0.000 1.402 648 I HN 0.493 nan 8.210 nan 0.000 0.500 649 V N 4.658 124.638 119.914 0.108 0.000 2.823 649 V HA 0.584 4.706 4.120 0.004 0.000 0.312 649 V C -1.361 174.782 176.094 0.080 0.000 1.072 649 V CA -0.202 62.167 62.300 0.115 0.000 0.937 649 V CB 2.351 34.322 31.823 0.247 0.000 1.013 649 V HN 0.859 nan 8.190 nan 0.000 0.430 650 D N 3.160 123.592 120.400 0.053 0.000 2.253 650 D HA 0.285 4.927 4.640 0.004 0.000 0.249 650 D C 1.229 177.533 176.300 0.007 0.000 1.049 650 D CA -0.127 53.892 54.000 0.033 0.000 0.929 650 D CB 0.685 41.478 40.800 -0.012 0.000 1.176 650 D HN 0.751 nan 8.370 nan 0.000 0.437 651 H N 0.679 119.707 119.070 -0.071 0.000 2.492 651 H HA -0.199 4.359 4.556 0.004 0.000 0.296 651 H C 0.767 176.011 175.328 -0.139 0.000 1.095 651 H CA 1.410 57.375 56.048 -0.139 0.000 1.281 651 H CB -0.517 29.099 29.762 -0.243 0.000 1.374 651 H HN 0.548 nan 8.280 nan 0.000 0.545 652 H N 0.969 119.821 119.070 -0.363 0.000 2.307 652 H HA 0.022 4.580 4.556 0.004 0.000 0.303 652 H C 2.459 177.758 175.328 -0.048 0.000 1.073 652 H CA 1.340 57.271 56.048 -0.194 0.000 1.338 652 H CB 0.061 29.670 29.762 -0.255 0.000 1.389 652 H HN 0.336 nan 8.280 nan 0.000 0.503 653 S N 0.919 116.672 115.700 0.089 0.000 2.353 653 S HA -0.163 4.309 4.470 0.004 0.000 0.222 653 S C 2.492 177.162 174.600 0.118 0.000 1.035 653 S CA 1.092 59.346 58.200 0.091 0.000 1.025 653 S CB -0.442 62.803 63.200 0.074 0.000 0.902 653 S HN 0.531 nan 8.310 nan 0.000 0.440 654 A N 1.669 124.561 122.820 0.121 0.000 1.892 654 A HA -0.194 4.129 4.320 0.004 0.000 0.218 654 A C 2.474 180.161 177.584 0.172 0.000 1.188 654 A CA 2.497 54.625 52.037 0.153 0.000 0.631 654 A CB -1.603 17.477 19.000 0.134 0.000 0.822 654 A HN 0.675 nan 8.150 nan 0.000 0.447 655 T N -2.273 112.363 114.554 0.137 0.000 2.821 655 T HA -0.133 4.219 4.350 0.004 0.000 0.267 655 T C 1.755 176.590 174.700 0.224 0.000 1.046 655 T CA 1.479 63.682 62.100 0.172 0.000 1.139 655 T CB -0.323 68.607 68.868 0.104 0.000 0.871 655 T HN 0.638 nan 8.240 nan 0.000 0.454 656 E N 1.127 121.430 120.200 0.173 0.000 2.051 656 E HA -0.135 4.218 4.350 0.004 0.000 0.192 656 E C 2.375 179.069 176.600 0.157 0.000 0.991 656 E CA 1.301 57.793 56.400 0.153 0.000 0.799 656 E CB -0.251 29.519 29.700 0.118 0.000 0.748 656 E HN 0.525 nan 8.360 nan 0.000 0.449 657 S N 0.245 116.045 115.700 0.167 0.000 2.359 657 S HA -0.175 4.297 4.470 0.004 0.000 0.224 657 S C 1.533 176.254 174.600 0.202 0.000 1.035 657 S CA 1.228 59.527 58.200 0.164 0.000 1.018 657 S CB -0.508 62.794 63.200 0.170 0.000 0.876 657 S HN 0.395 nan 8.310 nan 0.000 0.448 658 F N 2.442 122.469 119.950 0.129 0.000 2.126 658 F HA -0.154 4.375 4.527 0.004 0.000 0.299 658 F C 1.872 177.770 175.800 0.165 0.000 1.096 658 F CA 1.074 59.172 58.000 0.163 0.000 1.255 658 F CB -0.319 38.758 39.000 0.128 0.000 0.997 658 F HN 0.093 nan 8.300 nan 0.000 0.479 659 I N 0.752 121.389 120.570 0.111 0.000 2.163 659 I HA -0.320 3.853 4.170 0.004 0.000 0.243 659 I C 2.284 178.359 176.117 -0.069 0.000 1.085 659 I CA 1.617 62.922 61.300 0.010 0.000 1.347 659 I CB -1.335 36.729 38.000 0.107 0.000 1.044 659 I HN 0.225 nan 8.210 nan 0.000 0.408 660 K N -0.390 120.012 120.400 0.003 0.000 2.009 660 K HA -0.270 4.052 4.320 0.004 0.000 0.210 660 K C 2.189 178.778 176.600 -0.018 0.000 1.049 660 K CA 1.920 58.211 56.287 0.007 0.000 0.929 660 K CB -0.568 31.962 32.500 0.050 0.000 0.714 660 K HN 0.353 nan 8.250 nan 0.000 0.440 661 H N 0.935 119.937 119.070 -0.113 0.000 2.387 661 H HA -0.076 4.482 4.556 0.004 0.000 0.299 661 H C 2.029 177.231 175.328 -0.210 0.000 1.099 661 H CA 1.982 57.951 56.048 -0.132 0.000 1.315 661 H CB -0.079 29.606 29.762 -0.129 0.000 1.380 661 H HN 0.109 nan 8.280 nan 0.000 0.513 662 M N 0.020 119.296 119.600 -0.540 0.000 2.117 662 M HA -0.154 4.328 4.480 0.004 0.000 0.262 662 M C 1.887 178.101 176.300 -0.143 0.000 1.065 662 M CA 2.043 57.040 55.300 -0.505 0.000 1.114 662 M CB 0.013 32.286 32.600 -0.544 0.000 1.361 662 M HN 0.456 nan 8.290 nan 0.000 0.408 663 E N -0.057 120.069 120.200 -0.124 0.000 2.072 663 E HA -0.209 4.144 4.350 0.004 0.000 0.191 663 E C 1.835 178.432 176.600 -0.005 0.000 0.985 663 E CA 1.105 57.477 56.400 -0.048 0.000 0.801 663 E CB -0.393 29.270 29.700 -0.061 0.000 0.750 663 E HN 0.592 nan 8.360 nan 0.000 0.452 664 N N 0.979 119.644 118.700 -0.059 0.000 2.018 664 N HA -0.210 4.532 4.740 0.004 0.000 0.196 664 N C 1.709 177.182 175.510 -0.063 0.000 1.043 664 N CA 1.147 54.172 53.050 -0.041 0.000 0.856 664 N CB 0.039 38.511 38.487 -0.025 0.000 1.042 664 N HN 0.134 nan 8.380 nan 0.000 0.423 665 E N -0.032 120.054 120.200 -0.191 0.000 2.187 665 E HA -0.213 4.140 4.350 0.004 0.000 0.199 665 E C 1.869 178.365 176.600 -0.173 0.000 1.004 665 E CA 1.052 57.303 56.400 -0.247 0.000 0.813 665 E CB -0.432 28.989 29.700 -0.465 0.000 0.736 665 E HN 0.563 nan 8.360 nan 0.000 0.468 666 Y N 1.048 121.265 120.300 -0.139 0.000 2.220 666 Y HA -0.160 4.393 4.550 0.004 0.000 0.291 666 Y C 2.684 178.553 175.900 -0.052 0.000 1.129 666 Y CA 1.834 59.888 58.100 -0.076 0.000 1.161 666 Y CB -0.200 38.225 38.460 -0.059 0.000 0.997 666 Y HN 0.089 nan 8.280 nan 0.000 0.522 667 R N -0.956 119.604 120.500 0.101 0.000 2.066 667 R HA -0.132 4.211 4.340 0.004 0.000 0.232 667 R C 2.014 178.322 176.300 0.012 0.000 1.131 667 R CA 1.977 58.108 56.100 0.051 0.000 0.955 667 R CB -1.405 28.917 30.300 0.036 0.000 0.851 667 R HN 0.275 nan 8.270 nan 0.000 0.432 668 C N -0.130 119.165 119.300 -0.008 0.000 2.475 668 C HA 0.198 4.661 4.460 0.004 0.000 0.279 668 C C 2.670 177.634 174.990 -0.044 0.000 1.322 668 C CA 0.502 59.511 59.018 -0.016 0.000 1.734 668 C CB -0.708 27.033 27.740 0.001 0.000 2.005 668 C HN 0.565 nan 8.230 nan 0.000 0.495 669 R N -0.714 119.732 120.500 -0.089 0.000 2.369 669 R HA 0.232 4.574 4.340 0.004 0.000 0.210 669 R C 1.282 177.491 176.300 -0.151 0.000 0.881 669 R CA 0.901 56.927 56.100 -0.124 0.000 1.031 669 R CB 0.434 30.629 30.300 -0.174 0.000 1.184 669 R HN 0.461 nan 8.270 nan 0.000 0.581 670 G N -0.084 108.619 108.800 -0.162 0.000 2.132 670 G HA2 -0.126 3.837 3.960 0.004 0.000 0.228 670 G HA3 -0.126 3.837 3.960 0.004 0.000 0.228 670 G C 0.065 174.771 174.900 -0.324 0.000 1.000 670 G CA 0.011 45.014 45.100 -0.162 0.000 0.693 670 G HN 0.778 nan 8.290 nan 0.000 0.515 671 G N -2.412 105.986 108.800 -0.670 0.000 2.339 671 G HA2 0.539 4.502 3.960 0.004 0.000 0.302 671 G HA3 0.539 4.502 3.960 0.004 0.000 0.302 671 G C -0.759 173.686 174.900 -0.759 0.000 1.425 671 G CA 0.405 44.898 45.100 -1.012 0.000 0.899 671 G HN 1.897 nan 8.290 nan 0.000 0.619 672 C N 2.464 121.414 119.300 -0.583 0.000 3.226 672 C HA 0.588 5.050 4.460 0.004 0.000 0.365 672 C C -2.487 172.377 174.990 -0.209 0.000 1.027 672 C CA -1.107 57.728 59.018 -0.304 0.000 1.319 672 C CB 0.404 28.001 27.740 -0.237 0.000 1.718 672 C HN 0.722 nan 8.230 nan 0.000 0.554 673 P HA 0.370 nan 4.420 nan 0.000 0.264 673 P C -0.487 176.692 177.300 -0.202 0.000 1.193 673 P CA 0.813 63.506 63.100 -0.679 0.000 0.763 673 P CB 1.015 32.067 31.700 -1.079 0.000 0.810 674 A N 2.467 125.240 122.820 -0.079 0.000 2.517 674 A HA 0.370 4.693 4.320 0.004 0.000 0.297 674 A C -1.054 176.574 177.584 0.073 0.000 1.050 674 A CA -0.606 51.477 52.037 0.077 0.000 0.694 674 A CB 1.267 20.447 19.000 0.299 0.000 1.277 674 A HN 0.468 nan 8.150 nan 0.000 0.400 675 D N 1.927 122.361 120.400 0.057 0.000 2.411 675 D HA 0.125 4.767 4.640 0.004 0.000 0.225 675 D C 0.777 177.204 176.300 0.211 0.000 1.156 675 D CA -0.342 53.725 54.000 0.112 0.000 0.874 675 D CB 0.464 41.284 40.800 0.032 0.000 1.034 675 D HN 0.625 nan 8.370 nan 0.000 0.502 676 W N 4.003 125.339 121.300 0.061 0.000 2.338 676 W HA -0.235 4.427 4.660 0.004 0.000 0.304 676 W C 1.734 178.301 176.519 0.079 0.000 1.212 676 W CA 0.928 58.304 57.345 0.052 0.000 1.264 676 W CB 0.055 29.526 29.460 0.018 0.000 1.142 676 W HN 0.301 nan 8.180 nan 0.000 0.512 677 V N -0.251 119.993 119.914 0.549 0.000 2.568 677 V HA -0.305 3.818 4.120 0.004 0.000 0.253 677 V C 1.433 177.695 176.094 0.279 0.000 1.072 677 V CA 2.013 64.590 62.300 0.461 0.000 1.084 677 V CB -0.762 31.320 31.823 0.432 0.000 0.676 677 V HN 0.335 nan 8.190 nan 0.000 0.469 678 W N -1.737 119.564 121.300 0.000 0.000 2.735 678 W HA 0.263 4.925 4.660 0.004 0.000 0.264 678 W C 2.141 178.565 176.519 -0.158 0.000 1.233 678 W CA -0.181 57.129 57.345 -0.057 0.000 1.408 678 W CB -0.083 29.364 29.460 -0.020 0.000 1.038 678 W HN 0.044 nan 8.180 nan 0.000 0.603 679 I N 0.205 120.757 120.570 -0.030 0.000 2.142 679 I HA -0.136 4.037 4.170 0.004 0.000 0.240 679 I C 0.730 176.658 176.117 -0.314 0.000 1.078 679 I CA 0.963 62.112 61.300 -0.252 0.000 1.343 679 I CB -1.645 36.120 38.000 -0.392 0.000 1.046 679 I HN -0.429 nan 8.210 nan 0.000 0.405 680 V N 3.878 123.513 119.914 -0.465 0.000 2.509 680 V HA -0.009 4.113 4.120 0.004 0.000 0.297 680 V C -1.846 174.066 176.094 -0.303 0.000 1.014 680 V CA -0.752 61.259 62.300 -0.481 0.000 1.127 680 V CB -0.305 30.982 31.823 -0.894 0.000 0.925 680 V HN 0.160 nan 8.190 nan 0.000 0.480 681 P HA 0.104 nan 4.420 nan 0.000 0.268 681 P C -1.893 175.270 177.300 -0.229 0.000 1.208 681 P CA -1.004 61.967 63.100 -0.216 0.000 0.777 681 P CB 0.060 31.640 31.700 -0.199 0.000 0.875 682 P HA 0.036 nan 4.420 nan 0.000 0.253 682 P C -0.187 176.993 177.300 -0.200 0.000 1.281 682 P CA 0.914 63.892 63.100 -0.203 0.000 0.792 682 P CB -0.108 31.470 31.700 -0.204 0.000 1.193 683 M N -4.539 114.911 119.600 -0.251 0.000 2.603 683 M HA 0.431 4.913 4.480 0.004 0.000 0.275 683 M C -0.413 175.741 176.300 -0.243 0.000 1.226 683 M CA -0.500 54.655 55.300 -0.242 0.000 0.870 683 M CB 1.624 34.048 32.600 -0.293 0.000 1.716 683 M HN -0.350 nan 8.290 nan 0.000 0.482 684 S N 0.669 116.276 115.700 -0.154 0.000 3.350 684 S HA -0.210 4.263 4.470 0.004 0.000 0.341 684 S C 1.170 175.694 174.600 -0.126 0.000 1.176 684 S CA 1.219 59.365 58.200 -0.091 0.000 0.972 684 S CB -1.978 61.232 63.200 0.016 0.000 0.953 684 S HN 1.250 nan 8.310 nan 0.000 0.565 685 G N 2.128 110.822 108.800 -0.177 0.000 2.732 685 G HA2 -0.395 3.567 3.960 0.004 0.000 0.222 685 G HA3 -0.395 3.567 3.960 0.004 0.000 0.222 685 G C 1.406 176.076 174.900 -0.383 0.000 1.203 685 G CA 1.787 46.764 45.100 -0.205 0.000 0.780 685 G HN 1.322 nan 8.290 nan 0.000 0.621 686 S N 0.638 115.869 115.700 -0.781 0.000 2.603 686 S HA 0.078 4.551 4.470 0.004 0.000 0.229 686 S C 1.961 176.498 174.600 -0.106 0.000 0.972 686 S CA 0.907 58.508 58.200 -1.000 0.000 0.935 686 S CB -0.359 62.100 63.200 -1.235 0.000 0.769 686 S HN 0.814 nan 8.310 nan 0.000 0.536 687 I N 0.527 121.088 120.570 -0.015 0.000 3.861 687 I HA 0.272 4.444 4.170 0.004 0.000 0.329 687 I C 0.173 176.420 176.117 0.216 0.000 1.321 687 I CA -0.447 60.939 61.300 0.143 0.000 1.126 687 I CB -0.518 37.573 38.000 0.152 0.000 1.018 687 I HN 0.171 nan 8.210 nan 0.000 0.407 688 T N -1.847 112.817 114.554 0.184 0.000 2.888 688 T HA 0.475 4.827 4.350 0.004 0.000 0.284 688 T C -1.620 173.257 174.700 0.295 0.000 1.017 688 T CA -1.854 60.363 62.100 0.194 0.000 1.022 688 T CB 1.942 70.863 68.868 0.089 0.000 1.013 688 T HN -0.109 nan 8.240 nan 0.000 0.465 689 P HA -0.100 nan 4.420 nan 0.000 0.217 689 P C 1.863 179.372 177.300 0.349 0.000 1.150 689 P CA 1.189 64.485 63.100 0.326 0.000 0.832 689 P CB -0.342 31.491 31.700 0.222 0.000 0.787 690 V N -3.447 116.618 119.914 0.252 0.000 2.568 690 V HA -0.222 3.901 4.120 0.004 0.000 0.253 690 V C 2.378 178.563 176.094 0.152 0.000 1.072 690 V CA 1.431 63.847 62.300 0.194 0.000 1.084 690 V CB -2.293 29.571 31.823 0.070 0.000 0.676 690 V HN -0.109 nan 8.190 nan 0.000 0.469 691 F N 1.896 121.835 119.950 -0.019 0.000 2.134 691 F HA -0.138 4.391 4.527 0.003 0.000 0.299 691 F C 2.465 178.377 175.800 0.186 0.000 1.097 691 F CA 2.219 60.209 58.000 -0.016 0.000 1.264 691 F CB -0.335 38.528 39.000 -0.229 0.000 1.001 691 F HN 0.278 nan 8.300 nan 0.000 0.479 692 H N -0.818 118.539 119.070 0.478 0.000 2.543 692 H HA 0.087 4.645 4.556 0.004 0.000 0.269 692 H C 0.252 175.801 175.328 0.369 0.000 1.005 692 H CA 0.235 56.516 56.048 0.388 0.000 1.146 692 H CB -0.233 29.764 29.762 0.390 0.000 1.353 692 H HN 0.264 nan 8.280 nan 0.000 0.595 693 Q N 1.926 121.981 119.800 0.424 0.000 2.314 693 Q HA 0.157 4.499 4.340 0.004 0.000 0.259 693 Q C -0.546 175.676 176.000 0.370 0.000 0.951 693 Q CA -0.422 55.593 55.803 0.354 0.000 0.909 693 Q CB 0.870 29.789 28.738 0.302 0.000 1.236 693 Q HN 0.236 nan 8.270 nan 0.000 0.444 694 E N 3.466 123.833 120.200 0.278 0.000 2.366 694 E HA 0.317 4.669 4.350 0.004 0.000 0.266 694 E C -0.509 176.220 176.600 0.215 0.000 1.051 694 E CA 0.125 56.652 56.400 0.211 0.000 0.884 694 E CB 0.930 30.739 29.700 0.181 0.000 1.006 694 E HN 0.603 nan 8.360 nan 0.000 0.417 695 M N 2.104 121.832 119.600 0.212 0.000 2.550 695 M HA 0.407 4.889 4.480 0.004 0.000 0.292 695 M C -1.179 175.220 176.300 0.166 0.000 1.221 695 M CA -0.666 54.772 55.300 0.229 0.000 0.873 695 M CB 1.911 34.694 32.600 0.304 0.000 1.727 695 M HN 0.232 nan 8.290 nan 0.000 0.459 696 L N 1.710 123.033 121.223 0.167 0.000 2.325 696 L HA 0.496 4.838 4.340 0.004 0.000 0.281 696 L C -0.673 176.216 176.870 0.031 0.000 1.004 696 L CA -0.368 54.560 54.840 0.147 0.000 0.823 696 L CB 1.638 43.843 42.059 0.243 0.000 1.236 696 L HN 0.701 nan 8.230 nan 0.000 0.415 697 N N 3.161 121.889 118.700 0.046 0.000 2.419 697 N HA 0.550 5.292 4.740 0.004 0.000 0.277 697 N C -1.706 173.833 175.510 0.049 0.000 1.006 697 N CA -0.422 52.594 53.050 -0.057 0.000 0.923 697 N CB 1.153 39.640 38.487 0.001 0.000 1.140 697 N HN 0.455 nan 8.380 nan 0.000 0.488 698 Y N -0.111 120.198 120.300 0.014 0.000 2.624 698 Y HA 0.456 5.008 4.550 0.004 0.000 0.334 698 Y C -1.288 174.603 175.900 -0.015 0.000 1.155 698 Y CA -1.356 56.747 58.100 0.006 0.000 1.046 698 Y CB 0.684 39.162 38.460 0.030 0.000 1.316 698 Y HN 0.234 nan 8.280 nan 0.000 0.457 699 R N 2.136 122.747 120.500 0.185 0.000 2.312 699 R HA 0.767 5.109 4.340 0.004 0.000 0.311 699 R C -1.330 175.039 176.300 0.115 0.000 1.004 699 R CA -0.667 55.483 56.100 0.082 0.000 0.902 699 R CB 1.295 31.608 30.300 0.021 0.000 1.073 699 R HN 0.695 nan 8.270 nan 0.000 0.457 700 L N 1.729 122.993 121.223 0.067 0.000 2.401 700 L HA 0.523 4.866 4.340 0.004 0.000 0.266 700 L C 0.040 176.920 176.870 0.015 0.000 0.991 700 L CA -0.942 53.933 54.840 0.058 0.000 0.818 700 L CB 2.474 44.578 42.059 0.075 0.000 1.321 700 L HN 0.710 nan 8.230 nan 0.000 0.413 701 T N -0.874 113.695 114.554 0.024 0.000 2.945 701 T HA 0.622 4.974 4.350 0.004 0.000 0.286 701 T C -2.613 172.128 174.700 0.070 0.000 1.025 701 T CA -2.160 59.951 62.100 0.017 0.000 1.039 701 T CB 1.625 70.505 68.868 0.021 0.000 1.068 701 T HN 0.195 nan 8.240 nan 0.000 0.497 702 P HA 0.303 nan 4.420 nan 0.000 0.270 702 P C -0.518 176.709 177.300 -0.121 0.000 1.227 702 P CA -0.183 62.896 63.100 -0.035 0.000 0.788 702 P CB 0.378 32.055 31.700 -0.037 0.000 0.926 703 S N -0.626 114.943 115.700 -0.217 0.000 2.565 703 S HA 0.617 5.089 4.470 0.004 0.000 0.269 703 S C -1.555 172.827 174.600 -0.363 0.000 1.153 703 S CA -0.854 57.199 58.200 -0.245 0.000 0.835 703 S CB 0.523 63.657 63.200 -0.110 0.000 1.122 703 S HN 0.112 nan 8.310 nan 0.000 0.462 704 F N 1.588 121.504 119.950 -0.057 0.000 2.404 704 F HA 0.599 5.128 4.527 0.004 0.000 0.354 704 F C 0.870 176.619 175.800 -0.085 0.000 1.122 704 F CA -0.291 57.689 58.000 -0.033 0.000 1.080 704 F CB 1.351 40.324 39.000 -0.045 0.000 1.131 704 F HN 0.517 nan 8.300 nan 0.000 0.471 705 E N 2.321 122.583 120.200 0.104 0.000 2.316 705 E HA 0.350 4.702 4.350 0.004 0.000 0.258 705 E C -0.994 175.653 176.600 0.077 0.000 0.952 705 E CA -0.825 55.554 56.400 -0.034 0.000 0.818 705 E CB 1.881 31.567 29.700 -0.025 0.000 1.260 705 E HN 0.523 nan 8.360 nan 0.000 0.416 706 Y N 0.305 120.620 120.300 0.025 0.000 2.392 706 Y HA 0.257 4.809 4.550 0.004 0.000 0.323 706 Y C 0.767 176.658 175.900 -0.015 0.000 1.291 706 Y CA -0.585 57.517 58.100 0.003 0.000 1.345 706 Y CB 1.315 39.765 38.460 -0.017 0.000 1.320 706 Y HN 0.293 nan 8.280 nan 0.000 0.518 707 Q N -0.078 119.804 119.800 0.136 0.000 2.472 707 Q HA 0.473 4.815 4.340 0.004 0.000 0.281 707 Q C -3.148 172.804 176.000 -0.080 0.000 0.997 707 Q CA -2.399 53.416 55.803 0.020 0.000 0.828 707 Q CB 1.420 30.163 28.738 0.008 0.000 1.443 707 Q HN 0.282 nan 8.270 nan 0.000 0.390 708 P HA 0.016 nan 4.420 nan 0.000 0.267 708 P C -0.859 176.220 177.300 -0.369 0.000 1.200 708 P CA 0.056 63.031 63.100 -0.210 0.000 0.772 708 P CB 0.393 31.991 31.700 -0.170 0.000 0.855 709 D N 3.717 123.776 120.400 -0.569 0.000 2.458 709 D HA -0.030 4.612 4.640 0.004 0.000 0.243 709 D C -1.088 174.608 176.300 -1.007 0.000 1.146 709 D CA -0.680 52.697 54.000 -1.038 0.000 0.877 709 D CB 0.639 40.384 40.800 -1.757 0.000 1.176 709 D HN 0.283 nan 8.370 nan 0.000 0.461 710 P HA -0.149 nan 4.420 nan 0.000 0.219 710 P C 1.323 178.096 177.300 -0.878 0.000 1.146 710 P CA 1.157 63.699 63.100 -0.929 0.000 0.808 710 P CB -0.123 30.802 31.700 -1.292 0.000 0.779 711 W N 0.452 121.286 121.300 -0.775 0.000 2.699 711 W HA 0.144 4.806 4.660 0.004 0.000 0.249 711 W C 1.145 177.661 176.519 -0.005 0.000 1.280 711 W CA 0.308 57.470 57.345 -0.306 0.000 1.345 711 W CB -2.165 27.276 29.460 -0.032 0.000 1.128 711 W HN -0.092 nan 8.180 nan 0.000 0.642 712 N N -0.029 118.529 118.700 -0.236 0.000 2.280 712 N HA 0.011 4.753 4.740 0.004 0.000 0.192 712 N C 1.218 176.699 175.510 -0.047 0.000 1.109 712 N CA 1.101 54.109 53.050 -0.069 0.000 0.855 712 N CB 0.276 38.648 38.487 -0.192 0.000 0.974 712 N HN 0.301 nan 8.380 nan 0.000 0.482 713 T N -4.010 110.498 114.554 -0.077 0.000 2.992 713 T HA 0.025 4.378 4.350 0.004 0.000 0.255 713 T C 0.355 175.070 174.700 0.024 0.000 0.938 713 T CA -0.266 61.812 62.100 -0.037 0.000 0.895 713 T CB -0.167 68.645 68.868 -0.093 0.000 1.221 713 T HN 0.042 nan 8.240 nan 0.000 0.512 714 H N 1.744 120.771 119.070 -0.071 0.000 3.001 714 H HA 0.393 4.952 4.556 0.004 0.000 0.334 714 H C -0.463 174.846 175.328 -0.032 0.000 1.034 714 H CA -0.078 55.912 56.048 -0.096 0.000 1.420 714 H CB 0.534 30.184 29.762 -0.186 0.000 1.405 714 H HN 0.079 nan 8.280 nan 0.000 0.593 715 V N 7.378 126.863 119.914 -0.714 0.000 2.247 715 V HA 0.041 4.163 4.120 0.004 0.000 0.262 715 V C -0.260 175.412 176.094 -0.703 0.000 1.096 715 V CA -0.595 61.440 62.300 -0.443 0.000 0.895 715 V CB -1.039 30.646 31.823 -0.230 0.000 1.141 715 V HN 0.711 nan 8.190 nan 0.000 0.478 716 W N 4.680 125.707 121.300 -0.455 0.000 2.226 716 W HA 0.239 4.901 4.660 0.004 0.000 0.352 716 W C 0.836 177.298 176.519 -0.095 0.000 1.277 716 W CA 0.121 57.360 57.345 -0.176 0.000 1.305 716 W CB 0.463 29.941 29.460 0.030 0.000 1.193 716 W HN 0.281 nan 8.180 nan 0.000 0.596 717 K N 0.000 120.552 120.400 0.253 0.000 2.780 717 K HA 0.000 4.322 4.320 0.004 0.000 0.191 717 K CA 0.000 56.369 56.287 0.137 0.000 0.838 717 K CB 0.000 32.548 32.500 0.080 0.000 1.064 717 K HN 0.000 nan 8.250 nan 0.000 0.543