REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3n5w_1_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 DPWNTHVWKG 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 0.000 175.935 176.300 -0.609 0.000 0.893 299 R CA 0.000 55.796 56.100 -0.506 0.000 0.921 299 R CB 0.000 30.183 30.300 -0.194 0.000 0.687 300 F N 4.962 124.977 119.950 0.108 0.000 2.529 300 F HA 0.560 5.089 4.527 0.003 0.000 0.320 300 F C -0.371 175.478 175.800 0.083 0.000 1.118 300 F CA -0.891 57.183 58.000 0.123 0.000 0.915 300 F CB 1.958 40.995 39.000 0.062 0.000 1.161 300 F HN 0.107 nan 8.300 nan 0.000 0.445 301 L N 3.664 125.031 121.223 0.238 0.000 2.329 301 L HA 0.549 4.891 4.340 0.003 0.000 0.279 301 L C -0.535 176.416 176.870 0.135 0.000 1.014 301 L CA -0.914 53.971 54.840 0.075 0.000 0.814 301 L CB 2.057 44.026 42.059 -0.150 0.000 1.257 301 L HN 0.573 nan 8.230 nan 0.000 0.424 302 K N 2.633 123.085 120.400 0.086 0.000 2.164 302 K HA 0.648 4.970 4.320 0.003 0.000 0.258 302 K C -0.923 175.703 176.600 0.043 0.000 0.951 302 K CA -0.705 55.618 56.287 0.061 0.000 0.844 302 K CB 2.676 35.186 32.500 0.016 0.000 1.099 302 K HN 0.411 nan 8.250 nan 0.000 0.435 303 V N -0.773 119.149 119.914 0.013 0.000 2.680 303 V HA 0.592 4.714 4.120 0.003 0.000 0.309 303 V C -0.711 175.323 176.094 -0.101 0.000 1.052 303 V CA -0.950 61.345 62.300 -0.008 0.000 0.908 303 V CB 1.694 33.537 31.823 0.033 0.000 1.001 303 V HN 0.778 nan 8.190 nan 0.000 0.431 304 K N 2.976 123.307 120.400 -0.114 0.000 2.259 304 K HA 0.464 4.786 4.320 0.003 0.000 0.249 304 K C -0.852 175.609 176.600 -0.232 0.000 0.942 304 K CA -0.734 55.385 56.287 -0.279 0.000 0.816 304 K CB 1.822 33.992 32.500 -0.550 0.000 1.155 304 K HN 0.924 nan 8.250 nan 0.000 0.428 305 N N 3.578 122.141 118.700 -0.228 0.000 2.425 305 N HA 0.110 4.852 4.740 0.003 0.000 0.268 305 N C -0.326 175.111 175.510 -0.121 0.000 0.991 305 N CA -0.324 52.692 53.050 -0.058 0.000 0.931 305 N CB 0.553 39.045 38.487 0.008 0.000 1.130 305 N HN 0.671 nan 8.380 nan 0.000 0.493 306 W N 1.831 123.209 121.300 0.130 0.000 2.937 306 W HA 0.158 4.820 4.660 0.002 0.000 0.245 306 W C 1.772 178.308 176.519 0.028 0.000 1.306 306 W CA -0.199 57.206 57.345 0.101 0.000 1.470 306 W CB 0.552 30.110 29.460 0.163 0.000 1.132 306 W HN 0.545 nan 8.180 nan 0.000 0.675 307 E N -0.807 119.491 120.200 0.162 0.000 2.166 307 E HA -0.060 4.292 4.350 0.003 0.000 0.192 307 E C 2.074 178.684 176.600 0.016 0.000 0.967 307 E CA 1.804 58.215 56.400 0.018 0.000 0.840 307 E CB -0.402 29.288 29.700 -0.017 0.000 0.795 307 E HN 0.309 nan 8.360 nan 0.000 0.470 308 T N -2.448 112.113 114.554 0.012 0.000 3.022 308 T HA 0.068 4.420 4.350 0.003 0.000 0.250 308 T C 0.351 175.017 174.700 -0.057 0.000 1.060 308 T CA 0.416 62.505 62.100 -0.017 0.000 1.013 308 T CB 0.337 69.199 68.868 -0.011 0.000 0.982 308 T HN -0.181 nan 8.240 nan 0.000 0.508 309 D N 0.094 120.432 120.400 -0.104 0.000 2.978 309 D HA -0.127 4.515 4.640 0.003 0.000 0.205 309 D C -0.062 176.138 176.300 -0.168 0.000 1.093 309 D CA 0.700 54.596 54.000 -0.173 0.000 1.006 309 D CB -2.087 38.638 40.800 -0.125 0.000 1.116 309 D HN 0.484 nan 8.370 nan 0.000 0.419 310 V N 0.931 120.767 119.914 -0.129 0.000 2.557 310 V HA 0.097 4.219 4.120 0.003 0.000 0.301 310 V C 0.980 176.974 176.094 -0.166 0.000 1.026 310 V CA 0.154 62.379 62.300 -0.125 0.000 1.137 310 V CB 1.231 32.996 31.823 -0.096 0.000 0.917 310 V HN -0.010 nan 8.190 nan 0.000 0.484 311 V N 6.978 126.797 119.914 -0.158 0.000 2.459 311 V HA 0.550 4.672 4.120 0.003 0.000 0.295 311 V C -0.069 175.927 176.094 -0.163 0.000 1.029 311 V CA -0.537 61.663 62.300 -0.167 0.000 0.874 311 V CB 1.672 33.407 31.823 -0.147 0.000 0.985 311 V HN 0.640 nan 8.190 nan 0.000 0.438 312 L N 2.941 124.039 121.223 -0.208 0.000 2.323 312 L HA 0.724 5.066 4.340 0.003 0.000 0.265 312 L C -0.115 176.722 176.870 -0.056 0.000 1.012 312 L CA -0.461 54.234 54.840 -0.242 0.000 0.820 312 L CB 2.545 44.175 42.059 -0.714 0.000 1.334 312 L HN 0.528 nan 8.230 nan 0.000 0.427 313 T N -0.003 114.627 114.554 0.126 0.000 2.792 313 T HA 0.211 4.563 4.350 0.003 0.000 0.280 313 T C -0.982 173.973 174.700 0.425 0.000 0.990 313 T CA -0.444 61.798 62.100 0.236 0.000 0.960 313 T CB 1.341 70.286 68.868 0.129 0.000 0.939 313 T HN 0.442 nan 8.240 nan 0.000 0.439 314 D N 2.241 122.893 120.400 0.420 0.000 2.274 314 D HA 0.227 4.869 4.640 0.003 0.000 0.239 314 D C 0.909 177.400 176.300 0.320 0.000 1.104 314 D CA -0.291 53.905 54.000 0.327 0.000 0.840 314 D CB 1.606 42.602 40.800 0.327 0.000 1.100 314 D HN 0.631 nan 8.370 nan 0.000 0.477 315 T N 1.036 115.673 114.554 0.138 0.000 2.971 315 T HA -0.033 4.319 4.350 0.003 0.000 0.252 315 T C 1.846 176.381 174.700 -0.275 0.000 1.022 315 T CA -0.243 61.816 62.100 -0.068 0.000 0.980 315 T CB 0.076 68.926 68.868 -0.031 0.000 1.044 315 T HN 0.249 nan 8.240 nan 0.000 0.501 316 L N 3.182 124.317 121.223 -0.147 0.000 2.191 316 L HA -0.089 4.253 4.340 0.003 0.000 0.212 316 L C 2.588 179.272 176.870 -0.310 0.000 1.103 316 L CA 1.865 56.614 54.840 -0.152 0.000 0.769 316 L CB -0.921 41.125 42.059 -0.021 0.000 0.908 316 L HN 0.584 nan 8.230 nan 0.000 0.438 317 H N -1.136 117.607 119.070 -0.545 0.000 2.489 317 H HA -0.181 4.377 4.556 0.004 0.000 0.295 317 H C 1.928 176.957 175.328 -0.498 0.000 1.082 317 H CA 1.574 57.003 56.048 -1.033 0.000 1.295 317 H CB -0.772 28.423 29.762 -0.946 0.000 1.380 317 H HN 0.447 nan 8.280 nan 0.000 0.548 318 L N 0.447 121.167 121.223 -0.838 0.000 2.265 318 L HA -0.109 4.233 4.340 0.003 0.000 0.215 318 L C 1.998 178.706 176.870 -0.270 0.000 1.117 318 L CA 0.989 55.519 54.840 -0.517 0.000 0.782 318 L CB -0.199 41.561 42.059 -0.497 0.000 0.914 318 L HN 0.118 nan 8.230 nan 0.000 0.441 319 K N -0.382 119.883 120.400 -0.225 0.000 2.444 319 K HA 0.121 4.443 4.320 0.003 0.000 0.193 319 K C 0.826 177.396 176.600 -0.049 0.000 1.024 319 K CA 0.064 56.286 56.287 -0.108 0.000 1.077 319 K CB 0.219 32.677 32.500 -0.070 0.000 0.833 319 K HN 0.061 nan 8.250 nan 0.000 0.517 320 S N 0.900 116.557 115.700 -0.073 0.000 2.576 320 S HA 0.120 4.592 4.470 0.003 0.000 0.276 320 S C 1.107 175.714 174.600 0.011 0.000 1.339 320 S CA 0.119 58.329 58.200 0.017 0.000 1.039 320 S CB 0.695 63.907 63.200 0.021 0.000 0.902 320 S HN 0.449 nan 8.310 nan 0.000 0.516 321 T N 3.239 117.816 114.554 0.038 0.000 3.272 321 T HA 0.331 4.683 4.350 0.003 0.000 0.247 321 T C 0.820 175.538 174.700 0.031 0.000 0.990 321 T CA -0.353 61.763 62.100 0.026 0.000 1.213 321 T CB -0.623 68.262 68.868 0.029 0.000 1.124 321 T HN 0.472 nan 8.240 nan 0.000 0.401 322 L N 1.602 122.849 121.223 0.040 0.000 2.475 322 L HA 0.424 4.766 4.340 0.003 0.000 0.250 322 L C 0.381 177.276 176.870 0.041 0.000 1.224 322 L CA -0.536 54.326 54.840 0.036 0.000 0.821 322 L CB 0.128 42.208 42.059 0.035 0.000 1.141 322 L HN 0.305 nan 8.230 nan 0.000 0.494 323 E N -0.942 119.279 120.200 0.034 0.000 2.242 323 E HA 0.148 4.500 4.350 0.003 0.000 0.275 323 E C 0.425 177.045 176.600 0.034 0.000 1.002 323 E CA -0.061 56.359 56.400 0.034 0.000 0.841 323 E CB 1.524 31.239 29.700 0.026 0.000 1.109 323 E HN 0.696 nan 8.360 nan 0.000 0.394 324 T N -0.933 113.643 114.554 0.037 0.000 3.014 324 T HA 0.160 4.512 4.350 0.003 0.000 0.263 324 T C 1.427 176.140 174.700 0.021 0.000 1.078 324 T CA 0.502 62.622 62.100 0.033 0.000 1.135 324 T CB 0.099 68.993 68.868 0.043 0.000 0.895 324 T HN 0.770 nan 8.240 nan 0.000 0.480 325 G N 0.369 109.182 108.800 0.022 0.000 2.254 325 G HA2 -0.237 3.725 3.960 0.003 0.000 0.225 325 G HA3 -0.237 3.725 3.960 0.003 0.000 0.225 325 G C 0.331 175.244 174.900 0.022 0.000 1.003 325 G CA -0.236 44.875 45.100 0.019 0.000 0.622 325 G HN 0.753 nan 8.290 nan 0.000 0.507 326 C N 2.152 121.465 119.300 0.022 0.000 2.595 326 C HA 0.786 5.248 4.460 0.003 0.000 0.384 326 C C 1.160 176.161 174.990 0.019 0.000 1.289 326 C CA 0.623 59.654 59.018 0.021 0.000 2.372 326 C CB 0.692 28.442 27.740 0.017 0.000 2.593 326 C HN 0.966 nan 8.230 nan 0.000 0.639 327 T N -1.186 113.379 114.554 0.019 0.000 2.858 327 T HA 0.395 4.747 4.350 0.003 0.000 0.285 327 T C 0.432 175.112 174.700 -0.032 0.000 1.052 327 T CA -0.524 61.582 62.100 0.011 0.000 1.009 327 T CB 0.977 69.875 68.868 0.050 0.000 1.241 327 T HN 0.536 nan 8.240 nan 0.000 0.542 328 E N -0.429 119.710 120.200 -0.102 0.000 2.265 328 E HA -0.043 4.309 4.350 0.003 0.000 0.196 328 E C 1.305 177.723 176.600 -0.303 0.000 0.996 328 E CA 1.373 57.633 56.400 -0.233 0.000 0.832 328 E CB -0.289 29.198 29.700 -0.354 0.000 0.756 328 E HN 0.758 nan 8.360 nan 0.000 0.491 329 H N -1.476 117.594 119.070 0.001 0.000 2.654 329 H HA 0.403 4.961 4.556 0.003 0.000 0.264 329 H C -0.079 175.249 175.328 -0.001 0.000 0.954 329 H CA -0.026 56.022 56.048 0.000 0.000 1.199 329 H CB 1.191 30.954 29.762 0.001 0.000 1.446 329 H HN -0.005 nan 8.280 nan 0.000 0.516 330 I N 0.319 120.943 120.570 0.089 0.000 2.680 330 I HA 0.221 4.393 4.170 0.003 0.000 0.291 330 I C -1.403 174.731 176.117 0.029 0.000 1.244 330 I CA -0.991 60.342 61.300 0.055 0.000 1.042 330 I CB 1.482 39.517 38.000 0.057 0.000 1.277 330 I HN 0.086 nan 8.210 nan 0.000 0.423 331 C N 8.142 127.452 119.300 0.018 0.000 2.307 331 C HA 0.521 4.983 4.460 0.003 0.000 0.340 331 C C 0.819 175.819 174.990 0.017 0.000 1.275 331 C CA -0.576 58.450 59.018 0.012 0.000 1.811 331 C CB 0.453 28.193 27.740 -0.000 0.000 2.372 331 C HN 0.795 nan 8.230 nan 0.000 0.531 332 M N 5.249 124.862 119.600 0.021 0.000 2.655 332 M HA 0.195 4.677 4.480 0.003 0.000 0.311 332 M C 1.686 178.005 176.300 0.033 0.000 1.229 332 M CA 0.084 55.399 55.300 0.025 0.000 0.972 332 M CB -0.441 32.173 32.600 0.022 0.000 1.366 332 M HN 1.001 nan 8.290 nan 0.000 0.500 333 G N 1.304 110.125 108.800 0.034 0.000 2.470 333 G HA2 -0.169 3.793 3.960 0.003 0.000 0.220 333 G HA3 -0.169 3.793 3.960 0.003 0.000 0.220 333 G C 1.353 176.305 174.900 0.086 0.000 1.121 333 G CA 1.236 46.367 45.100 0.052 0.000 0.766 333 G HN 0.588 nan 8.290 nan 0.000 0.553 334 S N -0.281 115.466 115.700 0.078 0.000 2.572 334 S HA 0.386 4.858 4.470 0.003 0.000 0.228 334 S C 0.485 175.141 174.600 0.094 0.000 0.963 334 S CA -0.641 57.622 58.200 0.105 0.000 0.939 334 S CB 0.148 63.400 63.200 0.085 0.000 0.804 334 S HN 0.000 nan 8.310 nan 0.000 0.480 335 I N 2.519 123.131 120.570 0.070 0.000 2.396 335 I HA 0.237 4.409 4.170 0.003 0.000 0.289 335 I C 1.372 177.529 176.117 0.066 0.000 1.056 335 I CA -0.086 61.245 61.300 0.052 0.000 1.365 335 I CB 0.635 38.651 38.000 0.027 0.000 1.407 335 I HN 0.357 nan 8.210 nan 0.000 0.509 336 M N 6.371 126.015 119.600 0.073 0.000 2.200 336 M HA 0.023 4.505 4.480 0.003 0.000 0.265 336 M C 0.192 176.481 176.300 -0.019 0.000 1.066 336 M CA 1.665 57.029 55.300 0.107 0.000 1.127 336 M CB 0.319 32.999 32.600 0.135 0.000 1.379 336 M HN 0.421 nan 8.290 nan 0.000 0.420 337 L N 2.295 123.468 121.223 -0.083 0.000 2.445 337 L HA 0.405 4.747 4.340 0.003 0.000 0.252 337 L C -2.107 174.719 176.870 -0.073 0.000 1.105 337 L CA -1.693 53.053 54.840 -0.158 0.000 0.943 337 L CB 0.103 41.990 42.059 -0.286 0.000 1.277 337 L HN 0.140 nan 8.230 nan 0.000 0.465 349 R N 3.147 123.649 120.500 0.005 0.000 2.532 349 R HA 0.727 5.069 4.340 0.003 0.000 0.272 349 R C -0.029 176.286 176.300 0.024 0.000 1.032 349 R CA -0.275 55.835 56.100 0.015 0.000 1.089 349 R CB 1.617 31.929 30.300 0.020 0.000 1.098 349 R HN 0.798 nan 8.270 nan 0.000 0.526 350 T N 1.370 115.941 114.554 0.029 0.000 2.913 350 T HA 0.127 4.479 4.350 0.003 0.000 0.287 350 T C 1.179 175.908 174.700 0.047 0.000 1.008 350 T CA -0.722 61.398 62.100 0.033 0.000 1.067 350 T CB 1.263 70.148 68.868 0.029 0.000 0.996 350 T HN 0.419 nan 8.240 nan 0.000 0.513 351 K N 0.929 121.357 120.400 0.046 0.000 2.059 351 K HA -0.246 4.076 4.320 0.003 0.000 0.212 351 K C 1.983 178.627 176.600 0.074 0.000 1.050 351 K CA 2.115 58.438 56.287 0.059 0.000 0.927 351 K CB -0.243 32.278 32.500 0.036 0.000 0.714 351 K HN 0.744 nan 8.250 nan 0.000 0.447 352 D N 1.020 121.453 120.400 0.055 0.000 2.106 352 D HA -0.226 4.416 4.640 0.003 0.000 0.191 352 D C 2.057 178.404 176.300 0.077 0.000 0.997 352 D CA 1.964 55.999 54.000 0.058 0.000 0.834 352 D CB 0.010 40.833 40.800 0.038 0.000 0.956 352 D HN 0.356 nan 8.370 nan 0.000 0.448 353 Q N -0.647 119.192 119.800 0.065 0.000 2.311 353 Q HA -0.062 4.280 4.340 0.003 0.000 0.203 353 Q C 2.245 178.291 176.000 0.076 0.000 0.954 353 Q CA 0.453 56.293 55.803 0.062 0.000 0.885 353 Q CB -0.278 28.487 28.738 0.044 0.000 0.963 353 Q HN 0.368 nan 8.270 nan 0.000 0.471 354 L N 0.376 121.658 121.223 0.098 0.000 2.044 354 L HA 0.001 4.343 4.340 0.003 0.000 0.205 354 L C 2.155 179.100 176.870 0.125 0.000 1.075 354 L CA 1.413 56.325 54.840 0.118 0.000 0.747 354 L CB -0.670 41.475 42.059 0.143 0.000 0.903 354 L HN 0.161 nan 8.230 nan 0.000 0.435 355 F N 1.503 121.459 119.950 0.010 0.000 2.134 355 F HA -0.081 4.448 4.527 0.003 0.000 0.299 355 F C -0.575 175.222 175.800 -0.005 0.000 1.097 355 F CA 1.390 59.375 58.000 -0.025 0.000 1.264 355 F CB -1.517 37.459 39.000 -0.040 0.000 1.001 355 F HN 0.168 nan 8.300 nan 0.000 0.479 356 P HA -0.199 nan 4.420 nan 0.000 0.215 356 P C 2.123 179.367 177.300 -0.093 0.000 1.153 356 P CA 1.749 64.805 63.100 -0.072 0.000 0.853 356 P CB -0.237 31.479 31.700 0.027 0.000 0.788 357 L N -0.816 120.388 121.223 -0.032 0.000 2.056 357 L HA -0.137 4.205 4.340 0.003 0.000 0.207 357 L C 2.722 179.608 176.870 0.028 0.000 1.078 357 L CA 1.585 56.435 54.840 0.016 0.000 0.749 357 L CB -1.267 40.820 42.059 0.047 0.000 0.901 357 L HN -0.060 nan 8.230 nan 0.000 0.433 358 A N 0.256 123.040 122.820 -0.060 0.000 1.858 358 A HA -0.262 4.060 4.320 0.003 0.000 0.216 358 A C 2.411 179.898 177.584 -0.161 0.000 1.190 358 A CA 2.035 54.011 52.037 -0.102 0.000 0.617 358 A CB -0.496 18.242 19.000 -0.436 0.000 0.827 358 A HN 0.315 nan 8.150 nan 0.000 0.443 359 K N -0.305 119.819 120.400 -0.460 0.000 2.063 359 K HA -0.226 4.096 4.320 0.003 0.000 0.208 359 K C 2.134 178.680 176.600 -0.091 0.000 1.048 359 K CA 1.740 57.793 56.287 -0.390 0.000 0.928 359 K CB -0.201 31.950 32.500 -0.582 0.000 0.713 359 K HN 0.636 nan 8.250 nan 0.000 0.442 360 E N -0.219 119.961 120.200 -0.034 0.000 2.058 360 E HA -0.234 4.118 4.350 0.003 0.000 0.194 360 E C 1.928 178.598 176.600 0.116 0.000 0.997 360 E CA 1.406 57.838 56.400 0.053 0.000 0.801 360 E CB -0.240 29.496 29.700 0.059 0.000 0.746 360 E HN 0.364 nan 8.360 nan 0.000 0.450 361 F N 1.395 121.363 119.950 0.030 0.000 2.102 361 F HA -0.167 4.362 4.527 0.003 0.000 0.298 361 F C 2.037 177.901 175.800 0.107 0.000 1.105 361 F CA 1.425 59.475 58.000 0.083 0.000 1.239 361 F CB -0.351 38.709 39.000 0.101 0.000 0.991 361 F HN -0.003 nan 8.300 nan 0.000 0.474 362 L N -0.065 121.120 121.223 -0.063 0.000 2.083 362 L HA -0.212 4.130 4.340 0.003 0.000 0.209 362 L C 2.165 179.040 176.870 0.008 0.000 1.083 362 L CA 1.357 56.172 54.840 -0.041 0.000 0.752 362 L CB -0.866 41.281 42.059 0.147 0.000 0.899 362 L HN 0.091 nan 8.230 nan 0.000 0.433 363 D N -0.191 120.252 120.400 0.072 0.000 2.117 363 D HA -0.198 4.444 4.640 0.003 0.000 0.197 363 D C 2.307 178.636 176.300 0.048 0.000 0.987 363 D CA 1.158 55.255 54.000 0.162 0.000 0.829 363 D CB -0.121 40.865 40.800 0.310 0.000 0.961 363 D HN 0.382 nan 8.370 nan 0.000 0.460 364 Q N -0.807 118.956 119.800 -0.062 0.000 2.050 364 Q HA -0.182 4.160 4.340 0.003 0.000 0.202 364 Q C 2.074 177.864 176.000 -0.349 0.000 0.980 364 Q CA 1.083 56.812 55.803 -0.123 0.000 0.840 364 Q CB -0.255 28.459 28.738 -0.041 0.000 0.898 364 Q HN 0.376 nan 8.270 nan 0.000 0.424 365 Y N 0.081 119.912 120.300 -0.782 0.000 2.097 365 Y HA -0.322 4.229 4.550 0.003 0.000 0.282 365 Y C 1.749 177.166 175.900 -0.804 0.000 1.152 365 Y CA 1.731 59.094 58.100 -1.228 0.000 1.136 365 Y CB -0.535 37.130 38.460 -1.324 0.000 0.975 365 Y HN 0.101 nan 8.280 nan 0.000 0.498 366 Y N -0.305 119.571 120.300 -0.707 0.000 2.333 366 Y HA -0.199 4.353 4.550 0.003 0.000 0.290 366 Y C 2.797 178.438 175.900 -0.432 0.000 1.144 366 Y CA 1.623 59.309 58.100 -0.689 0.000 1.228 366 Y CB -0.494 37.424 38.460 -0.904 0.000 0.985 366 Y HN 0.111 nan 8.280 nan 0.000 0.542 367 S N -0.653 114.957 115.700 -0.149 0.000 2.368 367 S HA -0.217 4.255 4.470 0.003 0.000 0.224 367 S C 2.289 176.786 174.600 -0.172 0.000 1.029 367 S CA 1.419 59.569 58.200 -0.082 0.000 0.988 367 S CB -0.585 62.565 63.200 -0.083 0.000 0.838 367 S HN 0.644 nan 8.310 nan 0.000 0.462 368 S N 2.334 117.866 115.700 -0.279 0.000 2.399 368 S HA -0.072 4.400 4.470 0.003 0.000 0.231 368 S C 1.661 176.112 174.600 -0.248 0.000 1.022 368 S CA 1.132 59.208 58.200 -0.207 0.000 0.983 368 S CB -0.794 62.304 63.200 -0.170 0.000 0.803 368 S HN 0.711 nan 8.310 nan 0.000 0.480 369 I N -2.218 118.093 120.570 -0.431 0.000 3.875 369 I HA 0.394 4.566 4.170 0.003 0.000 0.329 369 I C 0.060 176.063 176.117 -0.190 0.000 1.295 369 I CA -0.518 60.574 61.300 -0.347 0.000 1.129 369 I CB -0.544 37.131 38.000 -0.541 0.000 1.008 369 I HN 0.009 nan 8.210 nan 0.000 0.413 370 K N 1.768 122.088 120.400 -0.134 0.000 3.096 370 K HA -0.152 4.170 4.320 0.003 0.000 0.266 370 K C -0.106 176.490 176.600 -0.006 0.000 1.043 370 K CA 0.349 56.607 56.287 -0.049 0.000 0.758 370 K CB -1.182 31.296 32.500 -0.037 0.000 1.260 370 K HN 0.491 nan 8.250 nan 0.000 0.481 371 R N 0.220 120.727 120.500 0.013 0.000 2.659 371 R HA 0.145 4.487 4.340 0.003 0.000 0.418 371 R C -0.262 176.116 176.300 0.130 0.000 1.076 371 R CA -0.387 55.769 56.100 0.093 0.000 1.093 371 R CB -0.001 30.394 30.300 0.158 0.000 1.400 371 R HN 0.198 nan 8.270 nan 0.000 0.583 372 F N 1.221 121.162 119.950 -0.015 0.000 2.543 372 F HA 0.274 4.803 4.527 0.004 0.000 0.375 372 F C 1.388 177.277 175.800 0.148 0.000 1.075 372 F CA 1.632 59.654 58.000 0.037 0.000 1.225 372 F CB 0.706 39.699 39.000 -0.011 0.000 1.099 372 F HN 0.537 nan 8.300 nan 0.000 0.561 373 G N 3.109 111.842 108.800 -0.112 0.000 2.176 373 G HA2 -0.291 3.671 3.960 0.003 0.000 0.253 373 G HA3 -0.291 3.671 3.960 0.003 0.000 0.253 373 G C 0.291 175.125 174.900 -0.109 0.000 0.979 373 G CA 0.231 45.206 45.100 -0.208 0.000 0.641 373 G HN 1.149 nan 8.290 nan 0.000 0.530 374 S N -0.376 115.298 115.700 -0.045 0.000 2.589 374 S HA 0.449 4.921 4.470 0.003 0.000 0.265 374 S C 1.396 175.935 174.600 -0.101 0.000 1.342 374 S CA 0.661 58.837 58.200 -0.041 0.000 1.005 374 S CB 1.690 64.897 63.200 0.012 0.000 0.909 374 S HN 0.463 nan 8.310 nan 0.000 0.555 375 K N 0.798 121.156 120.400 -0.070 0.000 2.063 375 K HA -0.153 4.169 4.320 0.003 0.000 0.208 375 K C 2.292 178.835 176.600 -0.094 0.000 1.048 375 K CA 1.385 57.623 56.287 -0.081 0.000 0.928 375 K CB -0.887 31.587 32.500 -0.045 0.000 0.713 375 K HN 0.782 nan 8.250 nan 0.000 0.442 376 A N 0.468 123.255 122.820 -0.055 0.000 1.902 376 A HA -0.236 4.086 4.320 0.003 0.000 0.217 376 A C 2.028 179.477 177.584 -0.225 0.000 1.181 376 A CA 1.782 53.802 52.037 -0.029 0.000 0.623 376 A CB -0.912 18.156 19.000 0.113 0.000 0.818 376 A HN 0.612 nan 8.150 nan 0.000 0.443 377 H N -1.347 117.325 119.070 -0.663 0.000 2.293 377 H HA -0.124 4.434 4.556 0.003 0.000 0.300 377 H C 2.038 176.996 175.328 -0.617 0.000 1.082 377 H CA 1.560 56.886 56.048 -1.203 0.000 1.308 377 H CB -0.070 29.074 29.762 -1.030 0.000 1.375 377 H HN 0.319 nan 8.280 nan 0.000 0.495 378 M N 0.891 120.215 119.600 -0.459 0.000 2.117 378 M HA -0.148 4.334 4.480 0.003 0.000 0.262 378 M C 1.669 177.837 176.300 -0.220 0.000 1.065 378 M CA 1.129 56.197 55.300 -0.386 0.000 1.114 378 M CB -0.789 31.636 32.600 -0.293 0.000 1.361 378 M HN 0.333 nan 8.290 nan 0.000 0.408 379 D N -0.262 120.043 120.400 -0.158 0.000 2.117 379 D HA -0.151 4.491 4.640 0.003 0.000 0.197 379 D C 2.108 178.379 176.300 -0.049 0.000 0.987 379 D CA 1.096 55.047 54.000 -0.081 0.000 0.829 379 D CB -0.259 40.514 40.800 -0.045 0.000 0.961 379 D HN 0.140 nan 8.370 nan 0.000 0.460 380 R N 0.746 121.214 120.500 -0.053 0.000 2.081 380 R HA -0.012 4.330 4.340 0.003 0.000 0.235 380 R C 2.315 178.628 176.300 0.022 0.000 1.131 380 R CA 0.900 57.016 56.100 0.028 0.000 0.960 380 R CB -0.817 29.555 30.300 0.120 0.000 0.856 380 R HN 0.186 nan 8.270 nan 0.000 0.436 381 L N 0.152 121.353 121.223 -0.038 0.000 2.012 381 L HA -0.191 4.151 4.340 0.003 0.000 0.210 381 L C 2.551 179.474 176.870 0.088 0.000 1.073 381 L CA 2.077 56.927 54.840 0.017 0.000 0.748 381 L CB -0.610 41.406 42.059 -0.072 0.000 0.891 381 L HN 0.403 nan 8.230 nan 0.000 0.431 382 E N 0.144 120.345 120.200 0.002 0.000 2.058 382 E HA -0.307 4.045 4.350 0.003 0.000 0.194 382 E C 2.108 178.706 176.600 -0.004 0.000 0.997 382 E CA 1.668 58.057 56.400 -0.019 0.000 0.801 382 E CB 0.026 29.698 29.700 -0.047 0.000 0.746 382 E HN 0.439 nan 8.360 nan 0.000 0.450 383 E N -0.226 119.982 120.200 0.014 0.000 2.051 383 E HA -0.177 4.175 4.350 0.003 0.000 0.192 383 E C 2.102 178.729 176.600 0.045 0.000 0.991 383 E CA 1.418 57.836 56.400 0.029 0.000 0.799 383 E CB 0.126 29.854 29.700 0.045 0.000 0.748 383 E HN 0.154 nan 8.360 nan 0.000 0.449 384 V N 1.931 121.876 119.914 0.052 0.000 2.343 384 V HA -0.287 3.835 4.120 0.003 0.000 0.247 384 V C 2.413 178.544 176.094 0.061 0.000 1.051 384 V CA 2.073 64.379 62.300 0.010 0.000 1.036 384 V CB -0.910 30.821 31.823 -0.153 0.000 0.654 384 V HN 0.443 nan 8.190 nan 0.000 0.451 385 N N 0.283 119.057 118.700 0.122 0.000 2.036 385 N HA -0.259 4.483 4.740 0.003 0.000 0.195 385 N C 1.917 177.347 175.510 -0.132 0.000 1.037 385 N CA 1.728 54.689 53.050 -0.148 0.000 0.855 385 N CB -0.048 38.192 38.487 -0.413 0.000 1.033 385 N HN 0.490 nan 8.380 nan 0.000 0.423 386 K N 0.526 120.882 120.400 -0.073 0.000 2.148 386 K HA -0.124 4.198 4.320 0.003 0.000 0.204 386 K C 1.926 178.522 176.600 -0.007 0.000 1.050 386 K CA 0.865 57.123 56.287 -0.049 0.000 0.942 386 K CB -0.038 32.442 32.500 -0.033 0.000 0.724 386 K HN 0.325 nan 8.250 nan 0.000 0.446 387 E N 1.020 121.238 120.200 0.029 0.000 2.072 387 E HA -0.135 4.217 4.350 0.003 0.000 0.190 387 E C 1.913 178.560 176.600 0.078 0.000 0.982 387 E CA 0.801 57.242 56.400 0.069 0.000 0.803 387 E CB 0.085 29.859 29.700 0.124 0.000 0.755 387 E HN 0.205 nan 8.360 nan 0.000 0.453 388 I N 1.560 122.181 120.570 0.084 0.000 2.142 388 I HA -0.294 3.878 4.170 0.003 0.000 0.240 388 I C 2.615 178.754 176.117 0.036 0.000 1.078 388 I CA 1.696 63.052 61.300 0.093 0.000 1.343 388 I CB -0.561 37.513 38.000 0.122 0.000 1.046 388 I HN 0.254 nan 8.210 nan 0.000 0.405 389 E N 0.579 120.771 120.200 -0.013 0.000 2.160 389 E HA -0.260 4.092 4.350 0.003 0.000 0.195 389 E C 2.134 178.728 176.600 -0.011 0.000 0.991 389 E CA 1.792 58.173 56.400 -0.032 0.000 0.810 389 E CB -0.271 29.384 29.700 -0.075 0.000 0.742 389 E HN 0.405 nan 8.360 nan 0.000 0.466 390 S N 0.123 115.822 115.700 -0.001 0.000 2.421 390 S HA -0.060 4.412 4.470 0.003 0.000 0.224 390 S C 2.074 176.683 174.600 0.015 0.000 1.035 390 S CA 1.288 59.491 58.200 0.005 0.000 0.953 390 S CB -0.104 63.100 63.200 0.006 0.000 0.810 390 S HN 0.521 nan 8.310 nan 0.000 0.497 391 T N -2.838 111.733 114.554 0.029 0.000 3.040 391 T HA 0.368 4.720 4.350 0.003 0.000 0.266 391 T C 0.690 175.411 174.700 0.036 0.000 1.005 391 T CA 0.824 62.942 62.100 0.031 0.000 0.906 391 T CB -0.047 68.845 68.868 0.039 0.000 1.082 391 T HN 0.307 nan 8.240 nan 0.000 0.531 392 S N -0.398 115.329 115.700 0.045 0.000 2.929 392 S HA -0.154 4.318 4.470 0.003 0.000 0.271 392 S C 0.314 174.960 174.600 0.076 0.000 1.295 392 S CA 1.465 59.696 58.200 0.051 0.000 1.277 392 S CB -2.111 61.108 63.200 0.032 0.000 1.557 392 S HN 1.011 nan 8.310 nan 0.000 0.666 393 T N -0.780 113.836 114.554 0.102 0.000 2.645 393 T HA 0.689 5.041 4.350 0.003 0.000 0.300 393 T C -1.909 172.943 174.700 0.252 0.000 1.210 393 T CA -0.096 62.088 62.100 0.140 0.000 1.034 393 T CB 1.423 70.303 68.868 0.022 0.000 1.537 393 T HN 0.632 nan 8.240 nan 0.000 0.492 394 Y N -0.605 119.704 120.300 0.015 0.000 2.670 394 Y HA 0.818 5.370 4.550 0.003 0.000 0.334 394 Y C -1.371 174.544 175.900 0.025 0.000 1.185 394 Y CA -1.263 56.857 58.100 0.033 0.000 1.053 394 Y CB 1.053 39.551 38.460 0.065 0.000 1.298 394 Y HN 0.341 nan 8.280 nan 0.000 0.459 395 Q N 2.216 122.042 119.800 0.043 0.000 2.312 395 Q HA 0.470 4.812 4.340 0.003 0.000 0.263 395 Q C -0.994 175.031 176.000 0.041 0.000 0.995 395 Q CA -0.789 54.990 55.803 -0.040 0.000 0.853 395 Q CB 2.806 31.559 28.738 0.026 0.000 1.300 395 Q HN 0.787 nan 8.270 nan 0.000 0.448 396 L N 2.307 123.516 121.223 -0.023 0.000 2.397 396 L HA 0.206 4.548 4.340 0.003 0.000 0.271 396 L C 0.775 177.675 176.870 0.050 0.000 1.148 396 L CA -0.486 54.390 54.840 0.059 0.000 0.825 396 L CB 0.348 42.418 42.059 0.018 0.000 1.117 396 L HN 0.198 nan 8.230 nan 0.000 0.456 397 K N 1.679 122.110 120.400 0.053 0.000 2.319 397 K HA 0.006 4.328 4.320 0.003 0.000 0.265 397 K C 0.484 177.069 176.600 -0.025 0.000 1.000 397 K CA -0.223 56.072 56.287 0.012 0.000 0.943 397 K CB 0.557 33.057 32.500 -0.000 0.000 0.950 397 K HN 0.460 nan 8.250 nan 0.000 0.485 398 D N 0.766 121.154 120.400 -0.020 0.000 2.149 398 D HA -0.153 4.489 4.640 0.003 0.000 0.198 398 D C 1.670 177.949 176.300 -0.036 0.000 0.990 398 D CA 2.025 56.006 54.000 -0.032 0.000 0.839 398 D CB -0.251 40.538 40.800 -0.019 0.000 0.948 398 D HN 0.728 nan 8.370 nan 0.000 0.460 399 T N -1.027 113.503 114.554 -0.039 0.000 2.788 399 T HA -0.137 4.215 4.350 0.003 0.000 0.268 399 T C 1.803 176.441 174.700 -0.103 0.000 1.044 399 T CA 1.137 63.221 62.100 -0.028 0.000 1.139 399 T CB -0.362 68.507 68.868 0.002 0.000 0.867 399 T HN 0.217 nan 8.240 nan 0.000 0.454 400 E N 0.787 120.833 120.200 -0.257 0.000 2.107 400 E HA 0.071 4.423 4.350 0.003 0.000 0.191 400 E C 2.070 178.732 176.600 0.103 0.000 0.982 400 E CA 0.658 56.916 56.400 -0.237 0.000 0.809 400 E CB -0.268 29.345 29.700 -0.145 0.000 0.756 400 E HN 0.306 nan 8.360 nan 0.000 0.459 401 L N 1.014 122.233 121.223 -0.007 0.000 2.046 401 L HA -0.158 4.184 4.340 0.003 0.000 0.208 401 L C 2.022 178.869 176.870 -0.038 0.000 1.077 401 L CA 1.515 56.306 54.840 -0.082 0.000 0.747 401 L CB -0.126 41.837 42.059 -0.160 0.000 0.896 401 L HN 0.110 nan 8.230 nan 0.000 0.432 402 I N -1.796 118.782 120.570 0.013 0.000 2.179 402 I HA -0.333 3.839 4.170 0.003 0.000 0.242 402 I C 2.375 178.590 176.117 0.164 0.000 1.088 402 I CA 1.652 62.980 61.300 0.046 0.000 1.357 402 I CB -0.506 37.517 38.000 0.038 0.000 1.051 402 I HN 0.342 nan 8.210 nan 0.000 0.409 403 Y N 1.749 122.135 120.300 0.142 0.000 2.128 403 Y HA -0.226 4.326 4.550 0.003 0.000 0.284 403 Y C 2.388 178.488 175.900 0.333 0.000 1.154 403 Y CA 1.750 60.018 58.100 0.281 0.000 1.149 403 Y CB -0.803 37.832 38.460 0.292 0.000 0.976 403 Y HN 0.090 nan 8.280 nan 0.000 0.505 404 G N -0.175 108.814 108.800 0.313 0.000 2.421 404 G HA2 -0.273 3.689 3.960 0.003 0.000 0.216 404 G HA3 -0.273 3.689 3.960 0.003 0.000 0.216 404 G C 1.804 176.679 174.900 -0.041 0.000 1.171 404 G CA 1.080 46.268 45.100 0.147 0.000 0.775 404 G HN 0.626 nan 8.290 nan 0.000 0.543 405 A N 0.753 123.541 122.820 -0.054 0.000 1.898 405 A HA 0.024 4.346 4.320 0.003 0.000 0.216 405 A C 2.303 179.922 177.584 0.057 0.000 1.181 405 A CA 1.938 53.933 52.037 -0.070 0.000 0.620 405 A CB -0.355 18.612 19.000 -0.054 0.000 0.819 405 A HN 0.371 nan 8.150 nan 0.000 0.442 406 K N -1.253 119.227 120.400 0.134 0.000 2.063 406 K HA -0.194 4.128 4.320 0.003 0.000 0.208 406 K C 1.943 178.610 176.600 0.111 0.000 1.048 406 K CA 1.859 58.299 56.287 0.256 0.000 0.928 406 K CB -0.333 32.344 32.500 0.295 0.000 0.713 406 K HN 0.649 nan 8.250 nan 0.000 0.442 407 H N -0.121 118.874 119.070 -0.125 0.000 2.428 407 H HA 0.026 4.584 4.556 0.003 0.000 0.296 407 H C 1.906 177.100 175.328 -0.225 0.000 1.062 407 H CA 1.200 57.068 56.048 -0.299 0.000 1.350 407 H CB -0.100 29.383 29.762 -0.465 0.000 1.403 407 H HN 0.261 nan 8.280 nan 0.000 0.533 408 A N 0.405 123.128 122.820 -0.161 0.000 1.902 408 A HA -0.210 4.112 4.320 0.003 0.000 0.217 408 A C 2.046 179.599 177.584 -0.052 0.000 1.181 408 A CA 1.510 53.327 52.037 -0.366 0.000 0.623 408 A CB -0.938 17.421 19.000 -1.068 0.000 0.818 408 A HN 0.596 nan 8.150 nan 0.000 0.443 409 W N 0.790 122.056 121.300 -0.058 0.000 2.379 409 W HA -0.099 4.563 4.660 0.003 0.000 0.307 409 W C 2.359 178.832 176.519 -0.075 0.000 1.200 409 W CA 1.436 58.813 57.345 0.054 0.000 1.297 409 W CB -0.766 28.733 29.460 0.065 0.000 1.140 409 W HN 0.355 nan 8.180 nan 0.000 0.507 410 R N 0.248 120.627 120.500 -0.203 0.000 2.117 410 R HA -0.210 4.132 4.340 0.003 0.000 0.243 410 R C 1.498 177.600 176.300 -0.330 0.000 1.143 410 R CA 1.884 57.613 56.100 -0.619 0.000 0.968 410 R CB -0.524 28.974 30.300 -1.338 0.000 0.863 410 R HN 0.113 nan 8.270 nan 0.000 0.444 411 N N -0.056 118.526 118.700 -0.197 0.000 2.398 411 N HA 0.030 4.772 4.740 0.003 0.000 0.188 411 N C -0.511 174.969 175.510 -0.050 0.000 1.122 411 N CA 0.547 53.522 53.050 -0.126 0.000 0.866 411 N CB 0.658 39.084 38.487 -0.102 0.000 0.970 411 N HN 0.149 nan 8.380 nan 0.000 0.462 412 A N 0.995 123.840 122.820 0.041 0.000 2.544 412 A HA 0.200 4.522 4.320 0.003 0.000 0.301 412 A C 1.405 179.001 177.584 0.020 0.000 1.368 412 A CA -0.294 51.791 52.037 0.079 0.000 1.045 412 A CB -0.141 18.982 19.000 0.205 0.000 1.129 412 A HN 0.254 nan 8.150 nan 0.000 0.540 413 S N 2.728 118.396 115.700 -0.054 0.000 2.442 413 S HA -0.163 4.309 4.470 0.003 0.000 0.236 413 S C 1.461 176.016 174.600 -0.074 0.000 1.007 413 S CA 1.141 59.300 58.200 -0.069 0.000 0.965 413 S CB -0.224 62.901 63.200 -0.126 0.000 0.773 413 S HN 0.751 nan 8.310 nan 0.000 0.504 414 R N -0.317 120.104 120.500 -0.132 0.000 2.310 414 R HA 0.260 4.602 4.340 0.003 0.000 0.202 414 R C 0.260 176.570 176.300 0.016 0.000 0.933 414 R CA 0.084 56.108 56.100 -0.127 0.000 1.054 414 R CB -0.155 29.846 30.300 -0.498 0.000 0.985 414 R HN 0.445 nan 8.270 nan 0.000 0.489 415 C N 0.476 119.785 119.300 0.014 0.000 2.265 415 C HA 0.226 4.688 4.460 0.003 0.000 0.332 415 C C 1.888 176.844 174.990 -0.056 0.000 1.248 415 C CA -0.713 58.340 59.018 0.059 0.000 1.727 415 C CB 0.470 28.329 27.740 0.198 0.000 2.348 415 C HN 0.283 nan 8.230 nan 0.000 0.519 416 V N 6.042 125.870 119.914 -0.143 0.000 3.217 416 V HA 0.174 4.296 4.120 0.003 0.000 0.264 416 V C 1.833 177.944 176.094 0.029 0.000 1.135 416 V CA 2.216 64.320 62.300 -0.326 0.000 1.142 416 V CB -0.179 31.482 31.823 -0.270 0.000 0.754 416 V HN 1.079 nan 8.190 nan 0.000 0.484 417 G N -0.742 108.121 108.800 0.106 0.000 3.233 417 G HA2 0.025 3.987 3.960 0.003 0.000 0.227 417 G HA3 0.025 3.987 3.960 0.003 0.000 0.227 417 G C 1.296 176.256 174.900 0.100 0.000 1.175 417 G CA -0.305 44.877 45.100 0.137 0.000 0.781 417 G HN 0.441 nan 8.290 nan 0.000 0.542 418 R N -0.194 120.317 120.500 0.017 0.000 2.328 418 R HA 0.138 4.480 4.340 0.003 0.000 0.207 418 R C 2.037 177.871 176.300 -0.778 0.000 1.056 418 R CA 0.093 55.940 56.100 -0.421 0.000 1.016 418 R CB -0.181 29.965 30.300 -0.257 0.000 0.872 418 R HN 0.434 nan 8.270 nan 0.000 0.471 419 I N 1.027 121.256 120.570 -0.567 0.000 2.423 419 I HA -0.285 3.887 4.170 0.003 0.000 0.254 419 I C 1.399 177.345 176.117 -0.284 0.000 1.151 419 I CA 1.383 62.456 61.300 -0.379 0.000 1.421 419 I CB 0.157 38.128 38.000 -0.048 0.000 1.079 419 I HN 0.201 nan 8.210 nan 0.000 0.431 420 Q N 0.467 120.059 119.800 -0.347 0.000 2.403 420 Q HA -0.111 4.231 4.340 0.003 0.000 0.203 420 Q C 1.619 177.135 176.000 -0.806 0.000 0.932 420 Q CA 0.489 56.080 55.803 -0.353 0.000 0.945 420 Q CB -0.197 28.507 28.738 -0.057 0.000 1.045 420 Q HN 0.797 nan 8.270 nan 0.000 0.511 421 W N 0.950 121.542 121.300 -1.181 0.000 2.350 421 W HA -0.166 4.496 4.660 0.003 0.000 0.289 421 W C 1.265 177.439 176.519 -0.574 0.000 1.215 421 W CA 1.449 57.927 57.345 -1.445 0.000 1.236 421 W CB -1.132 27.663 29.460 -1.110 0.000 1.130 421 W HN 0.154 nan 8.180 nan 0.000 0.541 422 S N 0.334 115.168 115.700 -1.443 0.000 2.562 422 S HA 0.017 4.489 4.470 0.003 0.000 0.221 422 S C 0.891 175.210 174.600 -0.469 0.000 0.975 422 S CA 0.288 57.775 58.200 -1.187 0.000 0.918 422 S CB -0.340 61.971 63.200 -1.482 0.000 0.772 422 S HN 0.292 nan 8.310 nan 0.000 0.531 423 K N 1.036 121.260 120.400 -0.293 0.000 2.356 423 K HA 0.488 4.810 4.320 0.003 0.000 0.243 423 K C -1.544 175.137 176.600 0.136 0.000 1.072 423 K CA -0.677 55.575 56.287 -0.057 0.000 1.014 423 K CB 0.277 32.774 32.500 -0.004 0.000 1.523 423 K HN 0.293 nan 8.250 nan 0.000 0.455 424 L N 2.913 124.202 121.223 0.110 0.000 2.470 424 L HA 0.324 4.666 4.340 0.003 0.000 0.268 424 L C -1.384 175.477 176.870 -0.016 0.000 0.964 424 L CA -0.410 54.524 54.840 0.157 0.000 0.839 424 L CB 1.981 44.208 42.059 0.280 0.000 1.276 424 L HN 0.423 nan 8.230 nan 0.000 0.403 425 Q N 3.157 122.894 119.800 -0.106 0.000 2.294 425 Q HA 0.568 4.910 4.340 0.003 0.000 0.257 425 Q C -1.568 174.082 176.000 -0.584 0.000 0.955 425 Q CA -0.135 55.438 55.803 -0.384 0.000 0.936 425 Q CB 1.319 29.754 28.738 -0.505 0.000 1.188 425 Q HN 0.539 nan 8.270 nan 0.000 0.420 426 V N 6.064 125.647 119.914 -0.552 0.000 2.347 426 V HA 0.413 4.535 4.120 0.003 0.000 0.280 426 V C -0.775 174.982 176.094 -0.562 0.000 1.021 426 V CA -0.566 61.470 62.300 -0.440 0.000 0.847 426 V CB 0.453 32.143 31.823 -0.222 0.000 0.990 426 V HN 0.641 nan 8.190 nan 0.000 0.444 427 F N 2.697 122.532 119.950 -0.191 0.000 2.385 427 F HA 0.386 4.915 4.527 0.003 0.000 0.360 427 F C 0.444 176.094 175.800 -0.250 0.000 1.122 427 F CA -1.161 56.724 58.000 -0.191 0.000 1.090 427 F CB 1.072 39.973 39.000 -0.164 0.000 1.150 427 F HN 0.436 nan 8.300 nan 0.000 0.472 428 D N 3.154 123.532 120.400 -0.037 0.000 2.365 428 D HA 0.378 5.020 4.640 0.003 0.000 0.237 428 D C 0.136 176.272 176.300 -0.273 0.000 1.190 428 D CA 0.033 53.935 54.000 -0.163 0.000 0.867 428 D CB 1.157 41.899 40.800 -0.096 0.000 1.050 428 D HN 0.602 nan 8.370 nan 0.000 0.491 429 A N 4.579 127.055 122.820 -0.573 0.000 2.630 429 A HA 0.169 4.491 4.320 0.003 0.000 0.290 429 A C 1.533 178.827 177.584 -0.484 0.000 1.267 429 A CA -0.403 51.053 52.037 -0.968 0.000 0.950 429 A CB -0.022 17.861 19.000 -1.861 0.000 1.144 429 A HN 0.558 nan 8.150 nan 0.000 0.527 430 R N 0.459 120.802 120.500 -0.261 0.000 2.316 430 R HA -0.064 4.278 4.340 0.003 0.000 0.202 430 R C 0.628 176.881 176.300 -0.079 0.000 1.029 430 R CA 1.135 57.148 56.100 -0.145 0.000 1.018 430 R CB 0.053 30.317 30.300 -0.061 0.000 0.888 430 R HN 0.656 nan 8.270 nan 0.000 0.471 431 D N -0.873 119.509 120.400 -0.029 0.000 2.339 431 D HA -0.054 4.588 4.640 0.003 0.000 0.217 431 D C 0.261 176.640 176.300 0.132 0.000 1.050 431 D CA -0.294 53.743 54.000 0.061 0.000 0.856 431 D CB -0.432 40.427 40.800 0.098 0.000 0.922 431 D HN -0.019 nan 8.370 nan 0.000 0.518 432 C N 1.360 120.734 119.300 0.123 0.000 2.653 432 C HA 0.422 4.884 4.460 0.003 0.000 0.421 432 C C 1.859 177.027 174.990 0.297 0.000 1.334 432 C CA 0.819 60.002 59.018 0.275 0.000 1.885 432 C CB -0.099 27.857 27.740 0.359 0.000 2.645 432 C HN 0.581 nan 8.230 nan 0.000 0.601 433 T N 0.347 115.113 114.554 0.354 0.000 2.969 433 T HA 0.259 4.611 4.350 0.003 0.000 0.258 433 T C 0.320 175.204 174.700 0.307 0.000 0.962 433 T CA 0.597 62.920 62.100 0.371 0.000 0.903 433 T CB -0.087 68.919 68.868 0.229 0.000 1.177 433 T HN 0.868 nan 8.240 nan 0.000 0.511 434 T N -1.692 113.025 114.554 0.272 0.000 2.901 434 T HA 0.808 5.160 4.350 0.003 0.000 0.293 434 T C 1.372 176.159 174.700 0.145 0.000 1.084 434 T CA -0.235 61.968 62.100 0.172 0.000 1.008 434 T CB 1.524 70.505 68.868 0.188 0.000 1.170 434 T HN 0.079 nan 8.240 nan 0.000 0.509 435 A N 0.096 122.968 122.820 0.087 0.000 1.933 435 A HA -0.029 4.293 4.320 0.003 0.000 0.218 435 A C 1.976 179.499 177.584 -0.103 0.000 1.175 435 A CA 1.773 53.825 52.037 0.026 0.000 0.628 435 A CB -1.451 17.623 19.000 0.124 0.000 0.814 435 A HN 1.019 nan 8.150 nan 0.000 0.444 436 H N -0.760 118.350 119.070 0.066 0.000 2.353 436 H HA -0.041 4.517 4.556 0.003 0.000 0.300 436 H C 2.367 177.688 175.328 -0.012 0.000 1.090 436 H CA 1.703 57.741 56.048 -0.017 0.000 1.327 436 H CB -0.198 29.655 29.762 0.152 0.000 1.383 436 H HN 0.490 nan 8.280 nan 0.000 0.508 437 G N -0.126 108.790 108.800 0.193 0.000 2.402 437 G HA2 -0.250 3.712 3.960 0.003 0.000 0.216 437 G HA3 -0.250 3.712 3.960 0.003 0.000 0.216 437 G C 1.605 176.678 174.900 0.288 0.000 1.162 437 G CA 0.919 46.151 45.100 0.221 0.000 0.777 437 G HN 0.287 nan 8.290 nan 0.000 0.539 438 M N -0.443 119.271 119.600 0.190 0.000 2.108 438 M HA 0.011 4.493 4.480 0.003 0.000 0.261 438 M C 2.308 178.683 176.300 0.124 0.000 1.066 438 M CA 1.366 56.734 55.300 0.113 0.000 1.107 438 M CB -0.463 31.956 32.600 -0.301 0.000 1.356 438 M HN 0.300 nan 8.290 nan 0.000 0.406 439 F N 1.284 121.045 119.950 -0.314 0.000 2.095 439 F HA -0.318 4.211 4.527 0.003 0.000 0.298 439 F C 2.154 177.868 175.800 -0.144 0.000 1.104 439 F CA 2.022 59.780 58.000 -0.403 0.000 1.232 439 F CB -0.225 38.163 39.000 -1.020 0.000 0.987 439 F HN 0.185 nan 8.300 nan 0.000 0.475 440 N N -0.536 118.024 118.700 -0.234 0.000 2.084 440 N HA -0.255 4.487 4.740 0.003 0.000 0.190 440 N C 1.791 177.157 175.510 -0.241 0.000 1.030 440 N CA 1.967 54.829 53.050 -0.314 0.000 0.849 440 N CB -0.703 37.667 38.487 -0.196 0.000 1.012 440 N HN 0.476 nan 8.380 nan 0.000 0.423 441 Y N 0.322 120.585 120.300 -0.062 0.000 2.165 441 Y HA -0.100 4.452 4.550 0.003 0.000 0.286 441 Y C 2.127 177.995 175.900 -0.053 0.000 1.155 441 Y CA 1.190 59.266 58.100 -0.040 0.000 1.164 441 Y CB -0.087 38.442 38.460 0.114 0.000 0.978 441 Y HN 0.130 nan 8.280 nan 0.000 0.513 442 I N -1.572 119.097 120.570 0.166 0.000 2.252 442 I HA -0.338 3.834 4.170 0.003 0.000 0.245 442 I C 2.301 178.382 176.117 -0.061 0.000 1.102 442 I CA 0.817 62.157 61.300 0.067 0.000 1.385 442 I CB -0.492 37.556 38.000 0.080 0.000 1.064 442 I HN 0.307 nan 8.210 nan 0.000 0.414 443 C N 0.834 119.985 119.300 -0.247 0.000 2.413 443 C HA -0.155 4.307 4.460 0.003 0.000 0.276 443 C C 2.623 177.530 174.990 -0.138 0.000 1.248 443 C CA 0.936 59.798 59.018 -0.259 0.000 1.742 443 C CB -1.431 26.028 27.740 -0.468 0.000 2.017 443 C HN 0.552 nan 8.230 nan 0.000 0.481 444 N N -0.181 118.420 118.700 -0.166 0.000 2.188 444 N HA -0.129 4.613 4.740 0.003 0.000 0.184 444 N C 1.431 176.855 175.510 -0.143 0.000 1.018 444 N CA 1.396 54.338 53.050 -0.180 0.000 0.858 444 N CB -0.821 37.492 38.487 -0.290 0.000 0.989 444 N HN 0.765 nan 8.380 nan 0.000 0.426 445 H N 0.370 119.310 119.070 -0.217 0.000 2.290 445 H HA -0.037 4.521 4.556 0.003 0.000 0.298 445 H C 1.841 177.214 175.328 0.074 0.000 1.087 445 H CA 1.756 57.756 56.048 -0.079 0.000 1.291 445 H CB 0.050 29.814 29.762 0.002 0.000 1.369 445 H HN -0.098 nan 8.280 nan 0.000 0.492 446 V N 0.952 121.032 119.914 0.276 0.000 2.287 446 V HA -0.283 3.839 4.120 0.003 0.000 0.248 446 V C 2.502 178.681 176.094 0.141 0.000 1.053 446 V CA 2.328 64.745 62.300 0.195 0.000 1.027 446 V CB -0.571 31.294 31.823 0.070 0.000 0.646 446 V HN 0.430 nan 8.190 nan 0.000 0.447 447 K N -1.051 119.400 120.400 0.085 0.000 2.057 447 K HA -0.230 4.092 4.320 0.003 0.000 0.206 447 K C 2.256 178.906 176.600 0.084 0.000 1.050 447 K CA 1.870 58.192 56.287 0.059 0.000 0.935 447 K CB -0.337 32.175 32.500 0.020 0.000 0.715 447 K HN 0.536 nan 8.250 nan 0.000 0.439 448 Y N 0.623 120.932 120.300 0.016 0.000 2.145 448 Y HA -0.187 4.365 4.550 0.003 0.000 0.286 448 Y C 1.969 177.923 175.900 0.090 0.000 1.145 448 Y CA 1.792 59.928 58.100 0.060 0.000 1.148 448 Y CB -0.384 38.144 38.460 0.113 0.000 0.981 448 Y HN 0.142 nan 8.280 nan 0.000 0.507 449 A N -0.921 122.038 122.820 0.232 0.000 1.930 449 A HA -0.128 4.194 4.320 0.003 0.000 0.217 449 A C 2.184 179.821 177.584 0.088 0.000 1.175 449 A CA 2.081 54.226 52.037 0.180 0.000 0.627 449 A CB -1.195 17.966 19.000 0.269 0.000 0.815 449 A HN 0.512 nan 8.150 nan 0.000 0.443 450 T N -0.292 114.312 114.554 0.083 0.000 2.770 450 T HA -0.081 4.271 4.350 0.003 0.000 0.263 450 T C 1.080 175.783 174.700 0.005 0.000 1.039 450 T CA 1.191 63.331 62.100 0.068 0.000 1.142 450 T CB -0.375 68.536 68.868 0.071 0.000 0.868 450 T HN 0.634 nan 8.240 nan 0.000 0.435 451 N N 1.227 119.899 118.700 -0.047 0.000 2.716 451 N HA -0.230 4.512 4.740 0.003 0.000 0.250 451 N C -0.289 175.190 175.510 -0.052 0.000 1.033 451 N CA 0.728 53.724 53.050 -0.090 0.000 0.727 451 N CB -1.546 36.843 38.487 -0.164 0.000 0.950 451 N HN 0.572 nan 8.380 nan 0.000 0.541 452 K N -2.591 117.792 120.400 -0.028 0.000 3.088 452 K HA -0.236 4.086 4.320 0.003 0.000 0.273 452 K C 1.038 177.621 176.600 -0.029 0.000 1.111 452 K CA 1.040 57.313 56.287 -0.024 0.000 0.803 452 K CB -1.743 30.740 32.500 -0.029 0.000 1.226 452 K HN 0.949 nan 8.250 nan 0.000 0.485 453 G N 0.538 109.327 108.800 -0.018 0.000 2.253 453 G HA2 -0.300 3.662 3.960 0.003 0.000 0.209 453 G HA3 -0.300 3.662 3.960 0.003 0.000 0.209 453 G C -0.151 174.734 174.900 -0.025 0.000 0.997 453 G CA 0.080 45.169 45.100 -0.018 0.000 0.640 453 G HN 0.450 nan 8.290 nan 0.000 0.496 454 N N 1.192 119.865 118.700 -0.045 0.000 3.034 454 N HA 0.425 5.167 4.740 0.003 0.000 0.265 454 N C 0.051 175.528 175.510 -0.056 0.000 1.166 454 N CA -0.591 52.414 53.050 -0.074 0.000 1.081 454 N CB -0.070 38.368 38.487 -0.081 0.000 1.378 454 N HN 0.151 nan 8.380 nan 0.000 0.520 455 L N 2.542 123.757 121.223 -0.013 0.000 2.485 455 L HA 0.146 4.488 4.340 0.003 0.000 0.275 455 L C 0.600 177.586 176.870 0.193 0.000 1.207 455 L CA 0.785 55.699 54.840 0.123 0.000 0.855 455 L CB 0.491 42.720 42.059 0.283 0.000 1.114 455 L HN 0.364 nan 8.230 nan 0.000 0.485 456 R N 1.652 122.271 120.500 0.198 0.000 2.561 456 R HA 0.459 4.801 4.340 0.003 0.000 0.297 456 R C -0.623 175.849 176.300 0.287 0.000 0.969 456 R CA -0.700 55.542 56.100 0.237 0.000 0.879 456 R CB 1.715 32.029 30.300 0.022 0.000 1.178 456 R HN 0.557 nan 8.270 nan 0.000 0.445 457 S N 1.382 117.257 115.700 0.292 0.000 2.562 457 S HA 0.497 4.969 4.470 0.003 0.000 0.281 457 S C -0.286 174.371 174.600 0.096 0.000 1.333 457 S CA -0.215 58.055 58.200 0.117 0.000 1.052 457 S CB 1.234 64.465 63.200 0.051 0.000 0.884 457 S HN 0.700 nan 8.310 nan 0.000 0.506 458 A N 2.578 125.409 122.820 0.017 0.000 2.612 458 A HA 0.809 5.131 4.320 0.003 0.000 0.293 458 A C -1.306 176.298 177.584 0.033 0.000 1.075 458 A CA -0.634 51.351 52.037 -0.086 0.000 0.680 458 A CB 1.137 20.018 19.000 -0.198 0.000 1.279 458 A HN 0.789 nan 8.150 nan 0.000 0.411 459 I N 0.414 120.995 120.570 0.018 0.000 2.686 459 I HA 0.672 4.844 4.170 0.003 0.000 0.295 459 I C -1.068 175.167 176.117 0.196 0.000 1.114 459 I CA -0.140 61.292 61.300 0.219 0.000 1.038 459 I CB 2.449 40.530 38.000 0.135 0.000 1.238 459 I HN 0.611 nan 8.210 nan 0.000 0.420 460 T N 7.668 122.372 114.554 0.250 0.000 2.812 460 T HA 0.581 4.933 4.350 0.003 0.000 0.282 460 T C -0.474 174.052 174.700 -0.290 0.000 0.990 460 T CA -0.259 61.840 62.100 -0.002 0.000 0.960 460 T CB 1.014 69.893 68.868 0.017 0.000 0.948 460 T HN 0.291 nan 8.240 nan 0.000 0.438 461 I N 3.911 124.213 120.570 -0.446 0.000 2.355 461 I HA 0.436 4.608 4.170 0.003 0.000 0.288 461 I C -0.588 175.207 176.117 -0.537 0.000 0.999 461 I CA -0.700 60.356 61.300 -0.407 0.000 1.163 461 I CB 0.884 38.626 38.000 -0.429 0.000 1.316 461 I HN 0.459 nan 8.210 nan 0.000 0.454 462 F N 6.501 126.374 119.950 -0.129 0.000 2.375 462 F HA 0.481 5.010 4.527 0.003 0.000 0.317 462 F C -1.919 173.743 175.800 -0.231 0.000 1.124 462 F CA -2.354 55.482 58.000 -0.274 0.000 1.050 462 F CB -0.009 38.851 39.000 -0.234 0.000 1.314 462 F HN 0.210 nan 8.300 nan 0.000 0.511 463 P HA 0.004 nan 4.420 nan 0.000 0.266 463 P C -1.007 176.236 177.300 -0.094 0.000 1.195 463 P CA -0.200 62.752 63.100 -0.247 0.000 0.768 463 P CB 0.239 31.649 31.700 -0.483 0.000 0.838 464 Q N 2.747 122.439 119.800 -0.180 0.000 2.492 464 Q HA 0.137 4.479 4.340 0.003 0.000 0.238 464 Q C 0.165 176.040 176.000 -0.208 0.000 1.045 464 Q CA -0.580 54.923 55.803 -0.500 0.000 0.934 464 Q CB 0.637 28.783 28.738 -0.986 0.000 1.276 464 Q HN 0.311 nan 8.270 nan 0.000 0.521 465 R N 0.351 120.734 120.500 -0.195 0.000 2.640 465 R HA -0.039 4.303 4.340 0.003 0.000 0.270 465 R C 0.331 176.588 176.300 -0.071 0.000 1.024 465 R CA 1.199 57.259 56.100 -0.068 0.000 1.085 465 R CB 0.474 30.729 30.300 -0.075 0.000 0.963 465 R HN 0.969 nan 8.270 nan 0.000 0.426 466 T N -0.726 113.830 114.554 0.003 0.000 3.571 466 T HA 0.006 4.358 4.350 0.003 0.000 0.217 466 T C 0.907 175.616 174.700 0.015 0.000 0.925 466 T CA 0.279 62.374 62.100 -0.008 0.000 1.376 466 T CB -0.221 68.639 68.868 -0.012 0.000 1.375 466 T HN 0.720 nan 8.240 nan 0.000 0.404 467 D N 0.741 121.179 120.400 0.064 0.000 2.369 467 D HA 0.295 4.937 4.640 0.003 0.000 0.211 467 D C 1.624 177.963 176.300 0.066 0.000 1.077 467 D CA 0.643 54.685 54.000 0.069 0.000 0.842 467 D CB -0.309 40.549 40.800 0.097 0.000 0.947 467 D HN 0.923 nan 8.370 nan 0.000 0.509 468 G N 0.952 109.792 108.800 0.068 0.000 2.179 468 G HA2 -0.358 3.604 3.960 0.003 0.000 0.260 468 G HA3 -0.358 3.604 3.960 0.003 0.000 0.260 468 G C 0.999 175.912 174.900 0.023 0.000 0.977 468 G CA 0.471 45.593 45.100 0.036 0.000 0.641 468 G HN 0.462 nan 8.290 nan 0.000 0.533 469 K N -0.609 119.821 120.400 0.050 0.000 2.358 469 K HA 0.267 4.589 4.320 0.003 0.000 0.197 469 K C 0.657 177.079 176.600 -0.297 0.000 1.025 469 K CA 0.313 56.542 56.287 -0.096 0.000 1.104 469 K CB 0.340 32.777 32.500 -0.105 0.000 0.855 469 K HN 0.519 nan 8.250 nan 0.000 0.531 470 H N 0.218 119.293 119.070 0.008 0.000 2.549 470 H HA 0.175 4.733 4.556 0.003 0.000 0.253 470 H C -1.061 174.282 175.328 0.024 0.000 1.170 470 H CA -0.741 55.310 56.048 0.006 0.000 0.943 470 H CB 0.260 30.041 29.762 0.032 0.000 1.849 470 H HN -0.015 nan 8.280 nan 0.000 0.603 471 D N 0.474 120.924 120.400 0.083 0.000 2.424 471 D HA 0.010 4.652 4.640 0.003 0.000 0.244 471 D C 0.005 176.350 176.300 0.075 0.000 1.134 471 D CA 0.289 54.363 54.000 0.123 0.000 0.881 471 D CB 0.490 41.331 40.800 0.069 0.000 1.191 471 D HN 0.106 nan 8.370 nan 0.000 0.445 472 F N 2.428 122.403 119.950 0.042 0.000 2.427 472 F HA 0.335 4.864 4.527 0.003 0.000 0.352 472 F C 1.077 176.889 175.800 0.020 0.000 1.100 472 F CA -0.025 57.982 58.000 0.011 0.000 1.191 472 F CB 0.635 39.642 39.000 0.011 0.000 1.128 472 F HN -0.134 nan 8.300 nan 0.000 0.533 473 R N 1.831 122.414 120.500 0.139 0.000 2.584 473 R HA 0.472 4.814 4.340 0.003 0.000 0.276 473 R C -1.696 174.714 176.300 0.184 0.000 1.046 473 R CA -0.945 55.244 56.100 0.147 0.000 0.906 473 R CB 1.909 32.286 30.300 0.130 0.000 1.215 473 R HN 0.350 nan 8.270 nan 0.000 0.449 474 V N 3.217 123.220 119.914 0.148 0.000 2.364 474 V HA 0.139 4.261 4.120 0.003 0.000 0.272 474 V C 0.474 176.733 176.094 0.274 0.000 1.036 474 V CA -0.391 62.008 62.300 0.165 0.000 0.880 474 V CB 1.068 32.930 31.823 0.064 0.000 0.991 474 V HN 0.726 nan 8.190 nan 0.000 0.460 475 W N 2.257 123.591 121.300 0.057 0.000 2.467 475 W HA 0.020 4.682 4.660 0.004 0.000 0.275 475 W C 1.048 177.630 176.519 0.105 0.000 1.239 475 W CA -0.378 57.087 57.345 0.201 0.000 1.266 475 W CB -0.740 28.964 29.460 0.406 0.000 1.112 475 W HN 0.520 nan 8.180 nan 0.000 0.576 476 N N 0.059 118.798 118.700 0.064 0.000 2.454 476 N HA -0.020 4.722 4.740 0.003 0.000 0.254 476 N C 1.101 176.451 175.510 -0.266 0.000 1.228 476 N CA 0.711 53.487 53.050 -0.457 0.000 0.900 476 N CB 0.671 38.964 38.487 -0.324 0.000 1.089 476 N HN -0.218 nan 8.380 nan 0.000 0.449 477 S N 0.819 116.338 115.700 -0.301 0.000 2.406 477 S HA -0.064 4.408 4.470 0.003 0.000 0.228 477 S C 0.285 174.776 174.600 -0.182 0.000 1.020 477 S CA 0.990 59.089 58.200 -0.169 0.000 0.965 477 S CB -0.001 63.148 63.200 -0.084 0.000 0.798 477 S HN 0.606 nan 8.310 nan 0.000 0.488 478 Q N -0.702 118.972 119.800 -0.210 0.000 2.423 478 Q HA 0.465 4.807 4.340 0.003 0.000 0.278 478 Q C 0.297 176.153 176.000 -0.240 0.000 1.097 478 Q CA -0.441 55.236 55.803 -0.209 0.000 0.809 478 Q CB 1.832 30.489 28.738 -0.134 0.000 1.391 478 Q HN 0.062 nan 8.270 nan 0.000 0.428 479 L N 0.643 121.726 121.223 -0.233 0.000 2.046 479 L HA -0.020 4.322 4.340 0.003 0.000 0.208 479 L C 0.575 177.296 176.870 -0.249 0.000 1.077 479 L CA 1.345 56.062 54.840 -0.205 0.000 0.747 479 L CB -0.068 41.876 42.059 -0.191 0.000 0.896 479 L HN 0.505 nan 8.230 nan 0.000 0.432 480 I N -0.346 120.000 120.570 -0.373 0.000 2.389 480 I HA 0.386 4.558 4.170 0.003 0.000 0.288 480 I C -0.147 175.387 176.117 -0.972 0.000 0.999 480 I CA -0.345 60.572 61.300 -0.638 0.000 1.129 480 I CB 1.715 39.289 38.000 -0.709 0.000 1.288 480 I HN 0.084 nan 8.210 nan 0.000 0.444 481 R N 4.190 124.219 120.500 -0.786 0.000 2.690 481 R HA 0.460 4.802 4.340 0.003 0.000 0.269 481 R C -1.820 174.245 176.300 -0.391 0.000 1.037 481 R CA -0.876 54.858 56.100 -0.609 0.000 0.877 481 R CB 2.394 32.550 30.300 -0.241 0.000 1.255 481 R HN 0.424 nan 8.270 nan 0.000 0.467 482 Y N 0.475 120.794 120.300 0.031 0.000 2.352 482 Y HA 0.495 5.047 4.550 0.003 0.000 0.326 482 Y C 0.829 176.797 175.900 0.114 0.000 1.166 482 Y CA -0.759 57.421 58.100 0.135 0.000 1.182 482 Y CB 1.669 40.315 38.460 0.310 0.000 1.216 482 Y HN 0.632 nan 8.280 nan 0.000 0.474 483 A N 1.684 124.672 122.820 0.279 0.000 2.466 483 A HA 0.534 4.856 4.320 0.003 0.000 0.238 483 A C 0.448 177.954 177.584 -0.129 0.000 1.074 483 A CA 0.404 52.456 52.037 0.025 0.000 0.774 483 A CB -0.259 18.778 19.000 0.062 0.000 1.015 483 A HN 0.887 nan 8.150 nan 0.000 0.498 484 G N -0.538 108.047 108.800 -0.359 0.000 2.591 484 G HA2 0.590 4.552 3.960 0.003 0.000 0.306 484 G HA3 0.590 4.552 3.960 0.003 0.000 0.306 484 G C -1.513 173.102 174.900 -0.475 0.000 1.334 484 G CA -0.339 44.585 45.100 -0.292 0.000 0.981 484 G HN 0.555 nan 8.290 nan 0.000 0.491 485 Y N 0.714 121.036 120.300 0.036 0.000 2.329 485 Y HA 0.470 5.022 4.550 0.003 0.000 0.328 485 Y C 0.301 176.204 175.900 0.004 0.000 0.992 485 Y CA -1.099 57.017 58.100 0.026 0.000 1.151 485 Y CB 2.553 41.024 38.460 0.020 0.000 1.150 485 Y HN 0.457 nan 8.280 nan 0.000 0.450 486 K N 3.152 123.628 120.400 0.126 0.000 2.322 486 K HA 0.240 4.562 4.320 0.003 0.000 0.283 486 K C -0.439 176.203 176.600 0.071 0.000 1.042 486 K CA -0.233 56.099 56.287 0.075 0.000 0.958 486 K CB 0.571 33.099 32.500 0.046 0.000 0.984 486 K HN 0.491 nan 8.250 nan 0.000 0.473 487 Q N 4.340 124.168 119.800 0.047 0.000 2.205 487 Q HA 0.238 4.580 4.340 0.003 0.000 0.249 487 Q C -1.747 174.262 176.000 0.016 0.000 0.948 487 Q CA -2.168 53.651 55.803 0.026 0.000 0.895 487 Q CB 0.582 29.328 28.738 0.014 0.000 1.249 487 Q HN 0.453 nan 8.270 nan 0.000 0.458 488 P HA -0.167 nan 4.420 nan 0.000 0.219 488 P C 0.443 177.745 177.300 0.003 0.000 1.146 488 P CA 1.388 64.489 63.100 0.003 0.000 0.808 488 P CB 0.212 31.910 31.700 -0.004 0.000 0.779 489 D N -2.067 118.334 120.400 0.002 0.000 2.349 489 D HA 0.077 4.719 4.640 0.003 0.000 0.224 489 D C 1.444 177.747 176.300 0.005 0.000 1.029 489 D CA 0.648 54.649 54.000 0.002 0.000 0.879 489 D CB -0.834 39.965 40.800 -0.002 0.000 0.906 489 D HN 0.223 nan 8.370 nan 0.000 0.528 490 G N 0.049 108.854 108.800 0.009 0.000 2.195 490 G HA2 -0.291 3.671 3.960 0.003 0.000 0.246 490 G HA3 -0.291 3.671 3.960 0.003 0.000 0.246 490 G C 0.466 175.374 174.900 0.013 0.000 0.984 490 G CA 0.433 45.540 45.100 0.012 0.000 0.633 490 G HN 0.838 nan 8.290 nan 0.000 0.525 491 S N -0.239 115.468 115.700 0.011 0.000 2.614 491 S HA 0.687 5.159 4.470 0.003 0.000 0.265 491 S C 0.065 174.675 174.600 0.017 0.000 1.303 491 S CA 0.670 58.876 58.200 0.011 0.000 1.000 491 S CB 1.848 65.052 63.200 0.006 0.000 0.935 491 S HN 0.659 nan 8.310 nan 0.000 0.551 492 T N 1.947 116.508 114.554 0.011 0.000 2.829 492 T HA 0.525 4.877 4.350 0.003 0.000 0.280 492 T C -0.879 173.829 174.700 0.015 0.000 0.999 492 T CA -0.571 61.539 62.100 0.017 0.000 0.983 492 T CB 1.194 70.057 68.868 -0.009 0.000 0.968 492 T HN 0.576 nan 8.240 nan 0.000 0.446 493 L N 3.247 124.512 121.223 0.070 0.000 2.309 493 L HA 0.750 5.092 4.340 0.003 0.000 0.282 493 L C 0.730 177.660 176.870 0.101 0.000 1.036 493 L CA 1.091 55.981 54.840 0.084 0.000 0.806 493 L CB 0.032 42.167 42.059 0.127 0.000 1.220 493 L HN 1.005 nan 8.230 nan 0.000 0.429 494 G N 4.096 112.889 108.800 -0.013 0.000 2.542 494 G HA2 -0.238 3.724 3.960 0.003 0.000 0.235 494 G HA3 -0.238 3.724 3.960 0.003 0.000 0.235 494 G C -0.678 173.999 174.900 -0.371 0.000 1.286 494 G CA 0.032 45.094 45.100 -0.064 0.000 0.904 494 G HN 0.861 nan 8.290 nan 0.000 0.577 495 D N 1.525 121.804 120.400 -0.202 0.000 2.380 495 D HA 0.531 5.173 4.640 0.003 0.000 0.230 495 D C -0.879 175.358 176.300 -0.106 0.000 1.154 495 D CA -1.977 51.870 54.000 -0.254 0.000 0.859 495 D CB 1.279 42.241 40.800 0.269 0.000 1.045 495 D HN 0.007 nan 8.370 nan 0.000 0.495 496 P HA -0.064 nan 4.420 nan 0.000 0.222 496 P C 0.946 178.261 177.300 0.025 0.000 1.147 496 P CA 0.727 63.803 63.100 -0.041 0.000 0.790 496 P CB 0.220 31.897 31.700 -0.038 0.000 0.780 497 A N -0.090 122.769 122.820 0.065 0.000 2.070 497 A HA -0.156 4.166 4.320 0.003 0.000 0.220 497 A C 1.680 179.331 177.584 0.111 0.000 1.159 497 A CA 1.473 53.574 52.037 0.107 0.000 0.656 497 A CB -0.898 18.193 19.000 0.152 0.000 0.800 497 A HN 0.179 nan 8.150 nan 0.000 0.453 498 N N -0.500 118.254 118.700 0.091 0.000 2.234 498 N HA 0.142 4.885 4.740 0.003 0.000 0.227 498 N C 1.084 176.622 175.510 0.048 0.000 1.151 498 N CA 0.253 53.361 53.050 0.097 0.000 0.865 498 N CB 0.701 39.253 38.487 0.108 0.000 1.066 498 N HN 0.213 nan 8.380 nan 0.000 0.515 499 V N 1.084 121.006 119.914 0.014 0.000 2.287 499 V HA -0.268 3.854 4.120 0.003 0.000 0.248 499 V C 2.622 178.694 176.094 -0.038 0.000 1.053 499 V CA 1.807 64.090 62.300 -0.029 0.000 1.027 499 V CB -0.395 31.425 31.823 -0.005 0.000 0.646 499 V HN 0.359 nan 8.190 nan 0.000 0.447 500 Q N -0.930 118.863 119.800 -0.011 0.000 2.050 500 Q HA -0.243 4.099 4.340 0.003 0.000 0.202 500 Q C 2.173 178.020 176.000 -0.255 0.000 0.980 500 Q CA 2.232 57.980 55.803 -0.091 0.000 0.840 500 Q CB -0.212 28.522 28.738 -0.005 0.000 0.898 500 Q HN 0.635 nan 8.270 nan 0.000 0.424 501 F N 0.730 120.456 119.950 -0.374 0.000 2.171 501 F HA -0.170 4.359 4.527 0.003 0.000 0.300 501 F C 2.097 177.726 175.800 -0.284 0.000 1.090 501 F CA 1.817 59.535 58.000 -0.470 0.000 1.293 501 F CB -0.403 38.420 39.000 -0.294 0.000 1.013 501 F HN 0.012 nan 8.300 nan 0.000 0.486 502 T N 0.129 114.572 114.554 -0.184 0.000 2.746 502 T HA -0.212 4.140 4.350 0.003 0.000 0.267 502 T C 1.716 176.314 174.700 -0.169 0.000 1.039 502 T CA 1.847 63.823 62.100 -0.206 0.000 1.142 502 T CB -0.350 68.411 68.868 -0.179 0.000 0.866 502 T HN 0.394 nan 8.240 nan 0.000 0.444 503 E N 0.506 120.612 120.200 -0.157 0.000 2.077 503 E HA -0.076 4.276 4.350 0.003 0.000 0.193 503 E C 2.165 178.660 176.600 -0.175 0.000 0.989 503 E CA 0.934 57.266 56.400 -0.113 0.000 0.800 503 E CB -0.297 29.346 29.700 -0.095 0.000 0.746 503 E HN 0.483 nan 8.360 nan 0.000 0.452 504 I N 0.596 120.983 120.570 -0.305 0.000 2.226 504 I HA -0.334 3.838 4.170 0.003 0.000 0.245 504 I C 2.421 178.347 176.117 -0.319 0.000 1.100 504 I CA 0.731 61.844 61.300 -0.312 0.000 1.374 504 I CB -0.279 37.483 38.000 -0.396 0.000 1.057 504 I HN 0.267 nan 8.210 nan 0.000 0.413 505 C N 0.720 119.739 119.300 -0.468 0.000 2.429 505 C HA -0.138 4.324 4.460 0.003 0.000 0.277 505 C C 2.734 177.696 174.990 -0.046 0.000 1.262 505 C CA 0.602 59.400 59.018 -0.366 0.000 1.733 505 C CB -0.813 26.588 27.740 -0.565 0.000 2.010 505 C HN 0.428 nan 8.230 nan 0.000 0.483 506 I N 0.572 121.171 120.570 0.048 0.000 2.179 506 I HA -0.280 3.892 4.170 0.003 0.000 0.242 506 I C 2.770 178.886 176.117 -0.002 0.000 1.088 506 I CA 1.795 63.158 61.300 0.106 0.000 1.357 506 I CB -0.718 37.347 38.000 0.109 0.000 1.051 506 I HN 0.464 nan 8.210 nan 0.000 0.409 507 Q N 0.647 120.410 119.800 -0.062 0.000 2.135 507 Q HA -0.255 4.087 4.340 0.003 0.000 0.204 507 Q C 1.957 177.889 176.000 -0.112 0.000 0.981 507 Q CA 1.395 57.139 55.803 -0.098 0.000 0.856 507 Q CB 0.074 28.732 28.738 -0.134 0.000 0.902 507 Q HN 0.444 nan 8.270 nan 0.000 0.425 508 Q N -1.135 118.596 119.800 -0.116 0.000 2.482 508 Q HA 0.081 4.423 4.340 0.003 0.000 0.209 508 Q C 1.013 176.964 176.000 -0.083 0.000 0.961 508 Q CA 1.028 56.761 55.803 -0.117 0.000 0.945 508 Q CB 0.966 29.617 28.738 -0.145 0.000 1.012 508 Q HN 0.631 nan 8.270 nan 0.000 0.515 509 G N -0.516 108.261 108.800 -0.038 0.000 2.205 509 G HA2 -0.199 3.763 3.960 0.003 0.000 0.180 509 G HA3 -0.199 3.763 3.960 0.003 0.000 0.180 509 G C -0.496 174.437 174.900 0.055 0.000 1.004 509 G CA -0.327 44.763 45.100 -0.016 0.000 0.670 509 G HN 0.267 nan 8.290 nan 0.000 0.496 510 W N 3.784 125.013 121.300 -0.118 0.000 2.264 510 W HA 0.568 5.230 4.660 0.003 0.000 0.331 510 W C 0.173 176.662 176.519 -0.051 0.000 1.364 510 W CA -0.467 56.825 57.345 -0.088 0.000 1.253 510 W CB 0.680 30.087 29.460 -0.089 0.000 1.215 510 W HN -0.069 nan 8.180 nan 0.000 0.561 511 K N 6.450 126.595 120.400 -0.425 0.000 2.263 511 K HA 0.435 4.757 4.320 0.003 0.000 0.282 511 K C -0.144 175.863 176.600 -0.988 0.000 1.089 511 K CA -0.308 55.676 56.287 -0.504 0.000 0.907 511 K CB 0.510 32.831 32.500 -0.297 0.000 1.148 511 K HN 0.483 nan 8.250 nan 0.000 0.470 512 A N 4.776 127.065 122.820 -0.886 0.000 2.362 512 A HA 0.358 4.680 4.320 0.003 0.000 0.276 512 A C -1.362 175.875 177.584 -0.578 0.000 1.153 512 A CA -1.109 50.288 52.037 -1.068 0.000 0.813 512 A CB 0.272 19.028 19.000 -0.406 0.000 1.081 512 A HN 0.373 nan 8.150 nan 0.000 0.507 513 P HA -0.071 nan 4.420 nan 0.000 0.222 513 P C -0.051 177.093 177.300 -0.259 0.000 1.147 513 P CA 0.397 63.360 63.100 -0.229 0.000 0.790 513 P CB 0.018 31.676 31.700 -0.070 0.000 0.780 514 R N -1.432 118.817 120.500 -0.417 0.000 3.267 514 R HA -0.104 4.238 4.340 0.003 0.000 0.254 514 R C 0.653 176.746 176.300 -0.346 0.000 0.993 514 R CA 0.263 55.885 56.100 -0.798 0.000 0.670 514 R CB -2.448 27.407 30.300 -0.741 0.000 1.125 514 R HN 0.357 nan 8.270 nan 0.000 0.434 515 G N -0.650 108.108 108.800 -0.069 0.000 3.016 515 G HA2 0.427 4.389 3.960 0.003 0.000 0.270 515 G HA3 0.427 4.389 3.960 0.003 0.000 0.270 515 G C 0.197 175.143 174.900 0.077 0.000 1.352 515 G CA -0.599 44.506 45.100 0.009 0.000 1.060 515 G HN 0.197 nan 8.290 nan 0.000 0.538 516 R N -1.618 118.849 120.500 -0.054 0.000 2.200 516 R HA 0.201 4.543 4.340 0.003 0.000 0.208 516 R C -0.068 175.880 176.300 -0.585 0.000 1.033 516 R CA 0.769 56.689 56.100 -0.301 0.000 1.000 516 R CB -0.090 29.908 30.300 -0.503 0.000 0.906 516 R HN 0.353 nan 8.270 nan 0.000 0.462 517 F N 0.915 120.849 119.950 -0.026 0.000 2.593 517 F HA 0.281 4.809 4.527 0.003 0.000 0.336 517 F C -1.088 174.663 175.800 -0.081 0.000 1.491 517 F CA -1.159 56.553 58.000 -0.480 0.000 1.114 517 F CB 0.939 39.482 39.000 -0.762 0.000 1.468 517 F HN -0.205 nan 8.300 nan 0.000 0.579 518 D N 1.798 122.415 120.400 0.362 0.000 2.313 518 D HA 0.205 4.847 4.640 0.003 0.000 0.239 518 D C 0.166 176.810 176.300 0.574 0.000 1.142 518 D CA -0.022 54.265 54.000 0.478 0.000 0.847 518 D CB 2.412 43.544 40.800 0.553 0.000 1.082 518 D HN -0.033 nan 8.370 nan 0.000 0.480 519 V N 3.732 123.934 119.914 0.480 0.000 2.493 519 V HA -0.034 4.088 4.120 0.003 0.000 0.292 519 V C 1.062 177.246 176.094 0.151 0.000 1.016 519 V CA -0.211 62.240 62.300 0.253 0.000 1.097 519 V CB 0.027 31.936 31.823 0.143 0.000 0.947 519 V HN 0.357 nan 8.190 nan 0.000 0.479 520 L N 8.560 129.763 121.223 -0.033 0.000 2.467 520 L HA 0.249 4.591 4.340 0.003 0.000 0.270 520 L C -1.606 175.091 176.870 -0.287 0.000 1.205 520 L CA -1.157 53.510 54.840 -0.288 0.000 0.828 520 L CB 0.444 42.430 42.059 -0.121 0.000 1.101 520 L HN 0.492 nan 8.230 nan 0.000 0.479 521 P HA 0.163 nan 4.420 nan 0.000 0.276 521 P C -0.914 176.323 177.300 -0.105 0.000 1.252 521 P CA -0.482 62.426 63.100 -0.320 0.000 0.802 521 P CB 0.773 32.134 31.700 -0.565 0.000 1.035 522 L N 1.325 122.555 121.223 0.010 0.000 2.349 522 L HA 0.249 4.591 4.340 0.003 0.000 0.275 522 L C 0.465 177.390 176.870 0.090 0.000 1.115 522 L CA -0.645 54.259 54.840 0.106 0.000 0.820 522 L CB 0.278 42.448 42.059 0.186 0.000 1.135 522 L HN 0.247 nan 8.230 nan 0.000 0.445 523 L N 5.419 126.733 121.223 0.150 0.000 2.318 523 L HA 0.516 4.858 4.340 0.003 0.000 0.277 523 L C -0.817 176.026 176.870 -0.045 0.000 1.008 523 L CA -0.024 54.813 54.840 -0.004 0.000 0.846 523 L CB 1.061 43.127 42.059 0.013 0.000 1.220 523 L HN 0.368 nan 8.230 nan 0.000 0.423 524 L N 4.538 125.707 121.223 -0.090 0.000 2.341 524 L HA 0.579 4.921 4.340 0.003 0.000 0.278 524 L C -0.420 176.330 176.870 -0.200 0.000 1.005 524 L CA -0.562 54.236 54.840 -0.071 0.000 0.818 524 L CB 1.920 43.986 42.059 0.011 0.000 1.259 524 L HN 0.578 nan 8.230 nan 0.000 0.418 525 Q N 2.872 122.563 119.800 -0.181 0.000 2.348 525 Q HA 0.727 5.069 4.340 0.003 0.000 0.265 525 Q C -1.343 174.472 176.000 -0.308 0.000 0.998 525 Q CA -0.579 55.086 55.803 -0.230 0.000 0.831 525 Q CB 2.087 30.790 28.738 -0.058 0.000 1.251 525 Q HN 0.780 nan 8.270 nan 0.000 0.456 526 A N 4.245 126.804 122.820 -0.435 0.000 2.318 526 A HA 0.373 4.695 4.320 0.003 0.000 0.324 526 A C 0.170 177.237 177.584 -0.861 0.000 1.170 526 A CA -0.374 51.101 52.037 -0.936 0.000 0.810 526 A CB 0.702 19.399 19.000 -0.504 0.000 1.198 526 A HN 1.126 nan 8.150 nan 0.000 0.484 527 N N 1.012 118.911 118.700 -1.335 0.000 2.725 527 N HA -0.253 4.489 4.740 0.003 0.000 0.249 527 N C 1.004 176.409 175.510 -0.174 0.000 1.103 527 N CA 1.378 54.169 53.050 -0.433 0.000 0.707 527 N CB -0.679 37.719 38.487 -0.150 0.000 1.043 527 N HN 2.231 nan 8.380 nan 0.000 0.553 528 G N -1.228 107.444 108.800 -0.212 0.000 2.184 528 G HA2 -0.326 3.636 3.960 0.003 0.000 0.264 528 G HA3 -0.326 3.636 3.960 0.003 0.000 0.264 528 G C 0.183 175.047 174.900 -0.061 0.000 0.975 528 G CA 0.525 45.551 45.100 -0.123 0.000 0.642 528 G HN 0.583 nan 8.290 nan 0.000 0.536 529 N N 1.355 119.988 118.700 -0.112 0.000 2.399 529 N HA 0.270 5.012 4.740 0.003 0.000 0.250 529 N C 0.034 175.479 175.510 -0.109 0.000 1.272 529 N CA -0.154 52.852 53.050 -0.074 0.000 0.928 529 N CB 0.295 38.728 38.487 -0.091 0.000 1.158 529 N HN 0.203 nan 8.380 nan 0.000 0.463 530 D N 1.252 121.600 120.400 -0.086 0.000 2.472 530 D HA 0.091 4.733 4.640 0.003 0.000 0.237 530 D C -1.793 174.248 176.300 -0.431 0.000 1.141 530 D CA -0.377 53.444 54.000 -0.298 0.000 0.875 530 D CB 0.090 40.886 40.800 -0.008 0.000 1.192 530 D HN 0.299 nan 8.370 nan 0.000 0.450 531 P HA 0.174 nan 4.420 nan 0.000 0.274 531 P C -0.695 176.349 177.300 -0.427 0.000 1.246 531 P CA -0.301 62.377 63.100 -0.702 0.000 0.795 531 P CB 1.160 32.029 31.700 -1.384 0.000 1.006 532 E N 0.392 120.395 120.200 -0.329 0.000 2.288 532 E HA 0.461 4.813 4.350 0.003 0.000 0.268 532 E C -0.649 175.642 176.600 -0.514 0.000 0.885 532 E CA -0.957 55.218 56.400 -0.374 0.000 0.767 532 E CB 1.767 31.266 29.700 -0.334 0.000 1.220 532 E HN 0.345 nan 8.360 nan 0.000 0.427 533 L N 2.825 123.646 121.223 -0.670 0.000 2.326 533 L HA 0.461 4.803 4.340 0.003 0.000 0.278 533 L C -0.993 175.260 176.870 -1.029 0.000 1.092 533 L CA -0.226 54.254 54.840 -0.601 0.000 0.810 533 L CB 0.265 42.096 42.059 -0.380 0.000 1.153 533 L HN 0.447 nan 8.230 nan 0.000 0.439 534 F N 1.060 120.785 119.950 -0.376 0.000 2.581 534 F HA 0.327 4.856 4.527 0.003 0.000 0.311 534 F C -0.065 175.518 175.800 -0.361 0.000 1.113 534 F CA -0.658 56.978 58.000 -0.606 0.000 0.935 534 F CB 1.757 39.984 39.000 -1.287 0.000 1.232 534 F HN 0.351 nan 8.300 nan 0.000 0.445 535 Q N 3.695 123.450 119.800 -0.075 0.000 2.274 535 Q HA 0.507 4.849 4.340 0.003 0.000 0.256 535 Q C -0.609 175.557 176.000 0.277 0.000 0.927 535 Q CA -0.532 55.334 55.803 0.104 0.000 0.939 535 Q CB 1.020 29.848 28.738 0.149 0.000 1.201 535 Q HN 0.692 nan 8.270 nan 0.000 0.426 536 I N 6.646 127.395 120.570 0.298 0.000 2.618 536 I HA 0.063 4.235 4.170 0.003 0.000 0.284 536 I C -1.920 174.334 176.117 0.227 0.000 1.146 536 I CA -1.798 59.693 61.300 0.317 0.000 1.425 536 I CB 0.470 38.567 38.000 0.162 0.000 1.383 536 I HN 0.497 nan 8.210 nan 0.000 0.562 537 P HA 0.042 nan 4.420 nan 0.000 0.263 537 P C -1.991 175.374 177.300 0.109 0.000 1.195 537 P CA -0.949 62.239 63.100 0.147 0.000 0.762 537 P CB 0.062 31.826 31.700 0.107 0.000 0.799 538 P HA -0.212 nan 4.420 nan 0.000 0.217 538 P C 1.284 178.629 177.300 0.075 0.000 1.148 538 P CA 1.445 64.604 63.100 0.098 0.000 0.828 538 P CB -0.187 31.573 31.700 0.100 0.000 0.783 539 E N -0.511 119.727 120.200 0.064 0.000 2.409 539 E HA -0.124 4.228 4.350 0.003 0.000 0.198 539 E C 1.296 177.920 176.600 0.040 0.000 1.024 539 E CA 0.862 57.291 56.400 0.048 0.000 0.861 539 E CB -0.783 28.941 29.700 0.040 0.000 0.788 539 E HN 0.210 nan 8.360 nan 0.000 0.521 540 L N 0.895 122.144 121.223 0.044 0.000 2.529 540 L HA 0.104 4.446 4.340 0.003 0.000 0.223 540 L C 0.539 177.434 176.870 0.042 0.000 1.113 540 L CA 0.317 55.178 54.840 0.035 0.000 0.861 540 L CB 0.590 42.663 42.059 0.024 0.000 1.012 540 L HN -0.107 nan 8.230 nan 0.000 0.461 541 V N 1.605 121.549 119.914 0.050 0.000 2.304 541 V HA 0.200 4.322 4.120 0.003 0.000 0.262 541 V C 0.000 176.133 176.094 0.064 0.000 1.061 541 V CA -0.786 61.545 62.300 0.052 0.000 0.872 541 V CB 1.048 32.902 31.823 0.051 0.000 1.077 541 V HN -0.020 nan 8.190 nan 0.000 0.480 542 L N 5.683 126.946 121.223 0.066 0.000 2.367 542 L HA 0.446 4.788 4.340 0.003 0.000 0.275 542 L C 0.183 177.090 176.870 0.061 0.000 1.129 542 L CA 0.719 55.587 54.840 0.047 0.000 0.839 542 L CB 0.417 42.495 42.059 0.032 0.000 1.133 542 L HN 0.658 nan 8.230 nan 0.000 0.453 543 E N 3.192 123.407 120.200 0.025 0.000 2.336 543 E HA 0.638 4.990 4.350 0.003 0.000 0.267 543 E C -1.505 175.043 176.600 -0.087 0.000 0.906 543 E CA -1.007 55.406 56.400 0.022 0.000 0.781 543 E CB 2.502 32.253 29.700 0.084 0.000 1.261 543 E HN 0.349 nan 8.360 nan 0.000 0.436 544 V N 2.679 122.515 119.914 -0.129 0.000 2.409 544 V HA 0.310 4.432 4.120 0.003 0.000 0.290 544 V C -2.449 173.619 176.094 -0.044 0.000 1.017 544 V CA -2.033 60.142 62.300 -0.208 0.000 0.841 544 V CB 1.341 32.796 31.823 -0.613 0.000 1.003 544 V HN 0.534 nan 8.190 nan 0.000 0.426 545 P HA 0.273 nan 4.420 nan 0.000 0.271 545 P C -0.696 176.659 177.300 0.092 0.000 1.216 545 P CA -0.148 62.969 63.100 0.029 0.000 0.771 545 P CB 0.609 32.324 31.700 0.025 0.000 0.864 546 I N 4.348 125.019 120.570 0.168 0.000 2.315 546 I HA 0.329 4.501 4.170 0.003 0.000 0.291 546 I C 1.114 177.427 176.117 0.326 0.000 1.006 546 I CA -0.333 61.129 61.300 0.269 0.000 1.265 546 I CB 0.273 38.515 38.000 0.403 0.000 1.387 546 I HN 0.454 nan 8.210 nan 0.000 0.475 547 R N 5.411 126.065 120.500 0.256 0.000 2.888 547 R HA 0.532 4.874 4.340 0.003 0.000 0.264 547 R C -1.194 175.177 176.300 0.118 0.000 1.045 547 R CA -0.686 55.576 56.100 0.270 0.000 0.962 547 R CB 2.089 32.523 30.300 0.224 0.000 1.210 547 R HN 0.595 nan 8.270 nan 0.000 0.479 548 H N 1.296 120.295 119.070 -0.120 0.000 2.524 548 H HA 0.310 4.868 4.556 0.003 0.000 0.353 548 H C -1.777 173.259 175.328 -0.487 0.000 1.136 548 H CA -2.046 53.754 56.048 -0.413 0.000 1.193 548 H CB 2.568 31.985 29.762 -0.576 0.000 1.558 548 H HN 0.327 nan 8.280 nan 0.000 0.515 549 P HA -0.070 nan 4.420 nan 0.000 0.220 549 P C 0.500 177.487 177.300 -0.522 0.000 1.148 549 P CA 1.190 63.594 63.100 -1.159 0.000 0.803 549 P CB 0.734 31.584 31.700 -1.417 0.000 0.782 550 K N -1.990 118.195 120.400 -0.358 0.000 2.387 550 K HA 0.149 4.471 4.320 0.003 0.000 0.197 550 K C 0.214 176.726 176.600 -0.147 0.000 1.127 550 K CA 0.133 56.259 56.287 -0.269 0.000 0.950 550 K CB 0.253 32.504 32.500 -0.415 0.000 1.017 550 K HN 0.043 nan 8.250 nan 0.000 0.519 551 F N 2.346 122.251 119.950 -0.075 0.000 2.375 551 F HA 0.115 4.644 4.527 0.003 0.000 0.362 551 F C 1.131 176.659 175.800 -0.453 0.000 1.129 551 F CA -1.615 56.085 58.000 -0.500 0.000 1.154 551 F CB 0.833 39.121 39.000 -1.187 0.000 1.205 551 F HN -0.020 nan 8.300 nan 0.000 0.513 552 D N 3.644 124.019 120.400 -0.042 0.000 2.264 552 D HA -0.160 4.482 4.640 0.003 0.000 0.208 552 D C 1.969 178.319 176.300 0.083 0.000 0.966 552 D CA 0.962 54.983 54.000 0.036 0.000 0.864 552 D CB 0.013 40.871 40.800 0.097 0.000 0.933 552 D HN 0.629 nan 8.370 nan 0.000 0.499 553 W N -0.696 120.708 121.300 0.173 0.000 2.699 553 W HA -0.019 4.643 4.660 0.003 0.000 0.249 553 W C 1.191 177.785 176.519 0.125 0.000 1.280 553 W CA -0.441 56.966 57.345 0.103 0.000 1.345 553 W CB -1.240 28.235 29.460 0.024 0.000 1.128 553 W HN -0.082 nan 8.180 nan 0.000 0.642 554 F N 3.814 123.600 119.950 -0.274 0.000 2.171 554 F HA -0.228 4.301 4.527 0.003 0.000 0.300 554 F C 2.704 178.553 175.800 0.081 0.000 1.090 554 F CA 3.017 60.926 58.000 -0.152 0.000 1.293 554 F CB -0.212 38.614 39.000 -0.290 0.000 1.013 554 F HN -0.125 nan 8.300 nan 0.000 0.486 555 K N -0.631 119.928 120.400 0.265 0.000 2.209 555 K HA -0.175 4.147 4.320 0.003 0.000 0.204 555 K C 1.147 177.826 176.600 0.133 0.000 1.048 555 K CA 1.912 58.321 56.287 0.204 0.000 0.940 555 K CB -0.543 32.057 32.500 0.167 0.000 0.729 555 K HN 0.215 nan 8.250 nan 0.000 0.451 556 D N 1.129 121.612 120.400 0.137 0.000 2.355 556 D HA 0.011 4.653 4.640 0.003 0.000 0.218 556 D C 1.693 178.031 176.300 0.064 0.000 1.004 556 D CA 0.421 54.484 54.000 0.106 0.000 0.880 556 D CB 0.130 41.004 40.800 0.123 0.000 0.911 556 D HN 0.262 nan 8.370 nan 0.000 0.528 557 L N 0.166 121.398 121.223 0.016 0.000 2.353 557 L HA -0.035 4.307 4.340 0.003 0.000 0.220 557 L C 1.654 178.530 176.870 0.010 0.000 1.133 557 L CA 0.758 55.567 54.840 -0.052 0.000 0.798 557 L CB -0.442 41.469 42.059 -0.247 0.000 0.922 557 L HN 0.109 nan 8.230 nan 0.000 0.445 558 G N 0.346 109.178 108.800 0.053 0.000 2.160 558 G HA2 -0.284 3.678 3.960 0.003 0.000 0.251 558 G HA3 -0.284 3.678 3.960 0.003 0.000 0.251 558 G C 0.176 175.164 174.900 0.146 0.000 1.008 558 G CA -0.085 45.082 45.100 0.111 0.000 0.724 558 G HN 0.252 nan 8.290 nan 0.000 0.514 559 L N -0.202 121.054 121.223 0.056 0.000 2.371 559 L HA 0.644 4.986 4.340 0.003 0.000 0.272 559 L C 0.759 177.558 176.870 -0.118 0.000 1.124 559 L CA -0.112 54.705 54.840 -0.039 0.000 0.816 559 L CB 1.142 43.133 42.059 -0.113 0.000 1.129 559 L HN 0.499 nan 8.230 nan 0.000 0.448 560 K N 1.570 121.715 120.400 -0.424 0.000 2.533 560 K HA 0.552 4.874 4.320 0.003 0.000 0.272 560 K C -1.829 174.790 176.600 0.032 0.000 0.985 560 K CA -1.054 55.115 56.287 -0.197 0.000 0.876 560 K CB 2.432 34.763 32.500 -0.282 0.000 1.452 560 K HN 0.558 nan 8.250 nan 0.000 0.439 561 W N 1.926 123.213 121.300 -0.021 0.000 3.075 561 W HA 0.359 5.021 4.660 0.004 0.000 0.334 561 W C -1.279 175.311 176.519 0.119 0.000 1.243 561 W CA -0.905 56.481 57.345 0.069 0.000 1.170 561 W CB 1.771 31.164 29.460 -0.112 0.000 1.452 561 W HN 0.716 nan 8.180 nan 0.000 0.572 562 Y N 0.278 120.491 120.300 -0.145 0.000 2.301 562 Y HA 0.551 5.103 4.550 0.003 0.000 0.325 562 Y C 0.996 177.105 175.900 0.349 0.000 1.203 562 Y CA -0.010 58.085 58.100 -0.009 0.000 1.255 562 Y CB 0.371 38.688 38.460 -0.238 0.000 1.232 562 Y HN 0.444 nan 8.280 nan 0.000 0.501 563 G N 1.754 110.784 108.800 0.382 0.000 2.511 563 G HA2 -0.037 3.925 3.960 0.003 0.000 0.217 563 G HA3 -0.037 3.925 3.960 0.003 0.000 0.217 563 G C -0.235 175.017 174.900 0.586 0.000 1.133 563 G CA 0.115 45.499 45.100 0.474 0.000 0.792 563 G HN 0.555 nan 8.290 nan 0.000 0.539 564 L N 2.403 123.930 121.223 0.505 0.000 2.277 564 L HA 0.492 4.834 4.340 0.003 0.000 0.284 564 L C -2.376 174.646 176.870 0.254 0.000 1.028 564 L CA -2.674 52.357 54.840 0.319 0.000 0.835 564 L CB 1.733 43.921 42.059 0.215 0.000 1.215 564 L HN -0.191 nan 8.230 nan 0.000 0.425 565 P HA 0.383 nan 4.420 nan 0.000 0.287 565 P C -1.412 175.798 177.300 -0.150 0.000 1.307 565 P CA -0.312 62.640 63.100 -0.247 0.000 0.777 565 P CB 1.440 32.619 31.700 -0.869 0.000 0.883 566 A N 4.192 126.934 122.820 -0.130 0.000 2.457 566 A HA 0.438 4.760 4.320 0.003 0.000 0.283 566 A C -0.536 176.831 177.584 -0.361 0.000 1.166 566 A CA -0.636 51.265 52.037 -0.227 0.000 0.740 566 A CB 0.909 19.802 19.000 -0.178 0.000 1.181 566 A HN 0.294 nan 8.150 nan 0.000 0.446 567 V N 2.819 122.352 119.914 -0.635 0.000 2.530 567 V HA 0.353 4.475 4.120 0.003 0.000 0.282 567 V C 1.153 176.803 176.094 -0.740 0.000 1.048 567 V CA 0.986 62.847 62.300 -0.730 0.000 0.997 567 V CB 1.342 32.531 31.823 -1.058 0.000 0.987 567 V HN 1.126 nan 8.190 nan 0.000 0.477 568 S N 1.597 117.047 115.700 -0.418 0.000 2.780 568 S HA 0.060 4.532 4.470 0.003 0.000 0.248 568 S C 0.780 175.283 174.600 -0.161 0.000 1.036 568 S CA -0.079 57.962 58.200 -0.265 0.000 1.061 568 S CB -0.108 62.982 63.200 -0.183 0.000 1.037 568 S HN 0.803 nan 8.310 nan 0.000 0.584 569 N N 1.081 119.671 118.700 -0.183 0.000 2.203 569 N HA 0.302 5.044 4.740 0.003 0.000 0.207 569 N C 0.035 175.479 175.510 -0.110 0.000 1.130 569 N CA -0.273 52.692 53.050 -0.142 0.000 0.861 569 N CB -0.237 38.153 38.487 -0.162 0.000 1.005 569 N HN 0.378 nan 8.380 nan 0.000 0.507 570 M N 0.423 120.002 119.600 -0.036 0.000 2.471 570 M HA 0.366 4.848 4.480 0.003 0.000 0.309 570 M C -0.540 175.860 176.300 0.166 0.000 1.186 570 M CA -0.943 54.408 55.300 0.085 0.000 1.008 570 M CB 2.105 34.832 32.600 0.211 0.000 1.551 570 M HN 0.024 nan 8.290 nan 0.000 0.477 571 L N 2.288 123.622 121.223 0.184 0.000 2.307 571 L HA 0.535 4.877 4.340 0.003 0.000 0.284 571 L C -1.419 175.606 176.870 0.258 0.000 1.023 571 L CA -0.925 54.025 54.840 0.184 0.000 0.810 571 L CB 1.238 43.344 42.059 0.079 0.000 1.231 571 L HN 0.569 nan 8.230 nan 0.000 0.423 572 L N 5.075 126.455 121.223 0.261 0.000 2.272 572 L HA 0.432 4.774 4.340 0.003 0.000 0.289 572 L C -0.428 176.501 176.870 0.099 0.000 1.032 572 L CA 0.210 55.115 54.840 0.108 0.000 0.810 572 L CB 1.276 43.401 42.059 0.110 0.000 1.205 572 L HN 0.710 nan 8.230 nan 0.000 0.422 573 E N 5.975 126.153 120.200 -0.036 0.000 2.133 573 E HA 0.480 4.832 4.350 0.003 0.000 0.274 573 E C -1.433 175.112 176.600 -0.092 0.000 0.930 573 E CA -0.489 55.895 56.400 -0.028 0.000 0.770 573 E CB 0.905 30.583 29.700 -0.037 0.000 1.104 573 E HN 0.725 nan 8.360 nan 0.000 0.403 574 I N 3.766 124.286 120.570 -0.084 0.000 2.439 574 I HA 0.314 4.486 4.170 0.003 0.000 0.285 574 I C 0.705 176.592 176.117 -0.383 0.000 1.021 574 I CA -0.642 60.472 61.300 -0.310 0.000 1.091 574 I CB 1.974 39.759 38.000 -0.360 0.000 1.242 574 I HN 0.881 nan 8.210 nan 0.000 0.439 575 G N 4.250 112.806 108.800 -0.407 0.000 2.341 575 G HA2 -0.123 3.839 3.960 0.003 0.000 0.292 575 G HA3 -0.123 3.839 3.960 0.003 0.000 0.292 575 G C 1.023 175.961 174.900 0.062 0.000 1.021 575 G CA 0.736 45.774 45.100 -0.103 0.000 0.905 575 G HN 1.542 nan 8.290 nan 0.000 0.508 576 G N -2.065 106.736 108.800 0.001 0.000 2.225 576 G HA2 -0.241 3.721 3.960 0.003 0.000 0.254 576 G HA3 -0.241 3.721 3.960 0.003 0.000 0.254 576 G C 0.511 175.385 174.900 -0.044 0.000 0.988 576 G CA 0.550 45.663 45.100 0.020 0.000 0.625 576 G HN 1.331 nan 8.290 nan 0.000 0.527 577 L N 0.749 121.894 121.223 -0.130 0.000 2.375 577 L HA 0.579 4.921 4.340 0.003 0.000 0.271 577 L C 0.293 176.972 176.870 -0.319 0.000 1.107 577 L CA -0.466 54.191 54.840 -0.305 0.000 0.806 577 L CB 1.060 42.826 42.059 -0.489 0.000 1.146 577 L HN 0.168 nan 8.230 nan 0.000 0.447 578 E N 2.719 122.665 120.200 -0.423 0.000 2.155 578 E HA 0.337 4.689 4.350 0.003 0.000 0.264 578 E C -1.469 174.884 176.600 -0.412 0.000 0.886 578 E CA -0.372 55.863 56.400 -0.276 0.000 0.752 578 E CB 1.449 31.064 29.700 -0.141 0.000 1.133 578 E HN 0.280 nan 8.360 nan 0.000 0.414 579 F N 2.035 121.967 119.950 -0.031 0.000 2.303 579 F HA 0.089 4.618 4.527 0.003 0.000 0.368 579 F C 1.563 177.400 175.800 0.061 0.000 1.105 579 F CA -0.480 57.523 58.000 0.006 0.000 1.153 579 F CB 1.007 39.998 39.000 -0.015 0.000 1.362 579 F HN 0.416 nan 8.300 nan 0.000 0.511 580 S N 1.245 117.046 115.700 0.168 0.000 2.481 580 S HA 0.225 4.697 4.470 0.003 0.000 0.231 580 S C 0.811 175.519 174.600 0.180 0.000 0.996 580 S CA 0.270 58.552 58.200 0.137 0.000 0.942 580 S CB 0.047 63.297 63.200 0.083 0.000 0.768 580 S HN 0.482 nan 8.310 nan 0.000 0.520 581 A N 0.984 123.968 122.820 0.273 0.000 2.363 581 A HA 0.595 4.917 4.320 0.003 0.000 0.296 581 A C -0.124 177.698 177.584 0.397 0.000 1.237 581 A CA -0.652 51.576 52.037 0.319 0.000 0.773 581 A CB 0.287 19.494 19.000 0.346 0.000 1.153 581 A HN 0.997 nan 8.150 nan 0.000 0.473 582 C N 0.707 120.184 119.300 0.296 0.000 3.319 582 C HA 0.482 4.944 4.460 0.003 0.000 0.200 582 C C -2.895 172.224 174.990 0.215 0.000 1.332 582 C CA -1.908 57.261 59.018 0.252 0.000 1.170 582 C CB -0.345 27.581 27.740 0.310 0.000 1.855 582 C HN 0.542 nan 8.230 nan 0.000 0.593 583 P HA 0.303 nan 4.420 nan 0.000 0.264 583 P C -0.580 176.716 177.300 -0.006 0.000 1.193 583 P CA 0.967 64.004 63.100 -0.104 0.000 0.763 583 P CB 0.273 31.878 31.700 -0.158 0.000 0.810 584 F N -0.165 119.710 119.950 -0.125 0.000 2.588 584 F HA 0.793 5.322 4.527 0.003 0.000 0.314 584 F C -0.631 175.085 175.800 -0.140 0.000 1.069 584 F CA -1.247 56.695 58.000 -0.098 0.000 0.931 584 F CB 1.590 40.419 39.000 -0.284 0.000 1.260 584 F HN 0.375 nan 8.300 nan 0.000 0.465 585 S N 0.365 116.165 115.700 0.167 0.000 2.556 585 S HA 0.947 5.419 4.470 0.003 0.000 0.271 585 S C -0.742 173.822 174.600 -0.060 0.000 1.135 585 S CA -0.170 58.057 58.200 0.044 0.000 0.858 585 S CB 1.499 64.810 63.200 0.185 0.000 1.114 585 S HN 1.469 nan 8.310 nan 0.000 0.468 586 G N 0.064 108.779 108.800 -0.141 0.000 3.366 586 G HA2 0.753 4.715 3.960 0.003 0.000 0.179 586 G HA3 0.753 4.715 3.960 0.003 0.000 0.179 586 G C -1.476 173.417 174.900 -0.012 0.000 1.143 586 G CA -0.366 44.582 45.100 -0.253 0.000 0.810 586 G HN 1.108 nan 8.290 nan 0.000 0.697 587 W N -1.658 119.640 121.300 -0.002 0.000 3.062 587 W HA 0.798 5.460 4.660 0.003 0.000 0.336 587 W C -1.535 174.975 176.519 -0.015 0.000 1.224 587 W CA -2.117 55.243 57.345 0.025 0.000 1.159 587 W CB 0.492 30.014 29.460 0.103 0.000 1.454 587 W HN 0.436 nan 8.180 nan 0.000 0.569 588 Y N 2.442 122.920 120.300 0.297 0.000 2.336 588 Y HA 0.265 4.817 4.550 0.003 0.000 0.331 588 Y C 0.978 176.936 175.900 0.096 0.000 1.211 588 Y CA -0.584 57.567 58.100 0.086 0.000 1.346 588 Y CB 1.231 39.638 38.460 -0.089 0.000 1.271 588 Y HN 0.382 nan 8.280 nan 0.000 0.538 589 M N 2.430 122.163 119.600 0.221 0.000 2.233 589 M HA 0.289 4.771 4.480 0.003 0.000 0.355 589 M C 1.148 177.448 176.300 0.000 0.000 1.191 589 M CA 0.087 55.457 55.300 0.116 0.000 1.101 589 M CB 1.151 33.798 32.600 0.078 0.000 1.592 589 M HN 0.909 nan 8.290 nan 0.000 0.461 590 G N 1.325 110.089 108.800 -0.060 0.000 2.469 590 G HA2 -0.271 3.691 3.960 0.003 0.000 0.219 590 G HA3 -0.271 3.691 3.960 0.003 0.000 0.219 590 G C 1.183 175.939 174.900 -0.240 0.000 1.150 590 G CA 1.594 46.577 45.100 -0.196 0.000 0.763 590 G HN 0.885 nan 8.290 nan 0.000 0.561 591 T N -0.739 113.709 114.554 -0.175 0.000 2.897 591 T HA -0.063 4.289 4.350 0.003 0.000 0.271 591 T C 1.921 176.471 174.700 -0.250 0.000 1.084 591 T CA 1.657 63.614 62.100 -0.239 0.000 1.123 591 T CB -0.290 68.403 68.868 -0.291 0.000 0.865 591 T HN 0.525 nan 8.240 nan 0.000 0.496 592 E N 0.865 120.940 120.200 -0.209 0.000 2.110 592 E HA -0.040 4.312 4.350 0.003 0.000 0.193 592 E C 2.077 178.426 176.600 -0.419 0.000 0.988 592 E CA 1.378 57.665 56.400 -0.188 0.000 0.804 592 E CB -0.302 29.428 29.700 0.051 0.000 0.745 592 E HN 0.609 nan 8.360 nan 0.000 0.458 593 I N 0.155 120.309 120.570 -0.694 0.000 2.296 593 I HA -0.062 4.110 4.170 0.003 0.000 0.242 593 I C 2.549 178.110 176.117 -0.926 0.000 1.087 593 I CA 1.010 61.615 61.300 -1.158 0.000 1.393 593 I CB -0.382 36.766 38.000 -1.420 0.000 1.093 593 I HN 0.098 nan 8.210 nan 0.000 0.421 594 G N 0.274 108.752 108.800 -0.538 0.000 2.448 594 G HA2 -0.056 3.906 3.960 0.003 0.000 0.218 594 G HA3 -0.056 3.906 3.960 0.003 0.000 0.218 594 G C 1.542 176.377 174.900 -0.108 0.000 1.135 594 G CA 0.744 45.714 45.100 -0.216 0.000 0.784 594 G HN 0.220 nan 8.290 nan 0.000 0.543 595 V N -0.192 119.612 119.914 -0.183 0.000 2.599 595 V HA 0.148 4.270 4.120 0.003 0.000 0.237 595 V C 2.500 178.527 176.094 -0.112 0.000 1.081 595 V CA 1.179 63.404 62.300 -0.125 0.000 1.107 595 V CB -0.294 31.431 31.823 -0.164 0.000 0.808 595 V HN 0.270 nan 8.190 nan 0.000 0.486 596 R N 0.462 120.862 120.500 -0.166 0.000 2.056 596 R HA -0.140 4.202 4.340 0.003 0.000 0.227 596 R C 2.023 178.271 176.300 -0.088 0.000 1.149 596 R CA 2.120 58.144 56.100 -0.126 0.000 0.937 596 R CB -0.375 29.840 30.300 -0.143 0.000 0.835 596 R HN 0.471 nan 8.270 nan 0.000 0.430 597 D N -0.523 119.745 120.400 -0.220 0.000 2.149 597 D HA -0.146 4.496 4.640 0.003 0.000 0.201 597 D C 1.818 178.146 176.300 0.047 0.000 0.972 597 D CA 1.307 55.199 54.000 -0.181 0.000 0.835 597 D CB -0.221 40.161 40.800 -0.698 0.000 0.966 597 D HN 0.439 nan 8.370 nan 0.000 0.476 598 Y N -0.390 119.822 120.300 -0.148 0.000 2.397 598 Y HA -0.021 4.531 4.550 0.003 0.000 0.292 598 Y C 2.266 178.215 175.900 0.081 0.000 1.115 598 Y CA 0.177 58.276 58.100 -0.002 0.000 1.208 598 Y CB 0.379 38.803 38.460 -0.059 0.000 1.046 598 Y HN 0.016 nan 8.280 nan 0.000 0.552 599 C N -0.950 118.458 119.300 0.180 0.000 3.019 599 C HA 0.143 4.605 4.460 0.003 0.000 0.295 599 C C 0.253 175.291 174.990 0.079 0.000 1.256 599 C CA -0.662 58.429 59.018 0.122 0.000 1.706 599 C CB -0.575 27.212 27.740 0.078 0.000 2.153 599 C HN 0.243 nan 8.230 nan 0.000 0.618 600 D N 1.607 122.045 120.400 0.064 0.000 2.525 600 D HA -0.044 4.598 4.640 0.003 0.000 0.235 600 D C 0.883 177.223 176.300 0.067 0.000 1.137 600 D CA 0.599 54.626 54.000 0.044 0.000 0.868 600 D CB 0.316 41.137 40.800 0.035 0.000 1.180 600 D HN 0.304 nan 8.370 nan 0.000 0.465 601 N N 0.543 119.270 118.700 0.046 0.000 2.223 601 N HA -0.181 4.561 4.740 0.003 0.000 0.185 601 N C 1.167 176.707 175.510 0.050 0.000 1.016 601 N CA 1.354 54.434 53.050 0.050 0.000 0.863 601 N CB 0.174 38.682 38.487 0.036 0.000 0.983 601 N HN 0.267 nan 8.380 nan 0.000 0.429 602 S N -1.137 114.591 115.700 0.046 0.000 2.671 602 S HA 0.250 4.722 4.470 0.003 0.000 0.220 602 S C 0.849 175.479 174.600 0.050 0.000 0.951 602 S CA -0.401 57.825 58.200 0.043 0.000 0.932 602 S CB 0.123 63.347 63.200 0.041 0.000 0.777 602 S HN 0.110 nan 8.310 nan 0.000 0.508 603 R N 0.097 120.642 120.500 0.075 0.000 2.845 603 R HA 0.398 4.740 4.340 0.003 0.000 0.112 603 R C 0.770 177.116 176.300 0.078 0.000 1.012 603 R CA -0.544 55.620 56.100 0.106 0.000 0.744 603 R CB -1.030 29.395 30.300 0.209 0.000 0.926 603 R HN 0.278 nan 8.270 nan 0.000 0.376 604 Y N 1.532 121.959 120.300 0.212 0.000 2.352 604 Y HA -0.030 4.522 4.550 0.003 0.000 0.292 604 Y C 0.723 176.699 175.900 0.126 0.000 1.136 604 Y CA 1.333 59.553 58.100 0.199 0.000 1.227 604 Y CB -0.204 38.443 38.460 0.311 0.000 0.991 604 Y HN 0.554 nan 8.280 nan 0.000 0.545 605 N N 0.819 119.665 118.700 0.244 0.000 2.714 605 N HA -0.217 4.525 4.740 0.003 0.000 0.253 605 N C 0.519 176.116 175.510 0.146 0.000 1.024 605 N CA 0.332 53.476 53.050 0.156 0.000 0.726 605 N CB -1.015 37.535 38.487 0.106 0.000 0.908 605 N HN 0.619 nan 8.380 nan 0.000 0.542 606 I N -2.745 117.918 120.570 0.154 0.000 3.793 606 I HA 0.051 4.223 4.170 0.003 0.000 0.315 606 I C 1.747 177.934 176.117 0.117 0.000 1.275 606 I CA -0.249 61.113 61.300 0.103 0.000 1.214 606 I CB -0.032 37.984 38.000 0.028 0.000 1.018 606 I HN 0.215 nan 8.210 nan 0.000 0.439 607 L N 1.176 122.490 121.223 0.152 0.000 2.013 607 L HA -0.188 4.154 4.340 0.003 0.000 0.212 607 L C 2.722 179.760 176.870 0.279 0.000 1.073 607 L CA 1.783 56.745 54.840 0.204 0.000 0.753 607 L CB -0.518 41.642 42.059 0.169 0.000 0.890 607 L HN 0.368 nan 8.230 nan 0.000 0.432 608 E N -0.382 119.968 120.200 0.250 0.000 2.051 608 E HA -0.288 4.064 4.350 0.003 0.000 0.192 608 E C 2.054 178.674 176.600 0.032 0.000 0.991 608 E CA 1.377 57.880 56.400 0.172 0.000 0.799 608 E CB -0.060 29.701 29.700 0.103 0.000 0.748 608 E HN 0.474 nan 8.360 nan 0.000 0.449 609 E N 0.560 120.773 120.200 0.021 0.000 2.058 609 E HA -0.179 4.173 4.350 0.003 0.000 0.194 609 E C 2.177 178.735 176.600 -0.071 0.000 0.997 609 E CA 1.195 57.569 56.400 -0.044 0.000 0.801 609 E CB 0.180 29.860 29.700 -0.033 0.000 0.746 609 E HN 0.019 nan 8.360 nan 0.000 0.450 610 V N 1.141 121.064 119.914 0.016 0.000 2.295 610 V HA -0.268 3.854 4.120 0.003 0.000 0.246 610 V C 2.452 178.574 176.094 0.046 0.000 1.049 610 V CA 1.844 64.195 62.300 0.086 0.000 1.024 610 V CB -0.807 31.151 31.823 0.227 0.000 0.648 610 V HN 0.436 nan 8.190 nan 0.000 0.447 611 A N -0.573 122.307 122.820 0.099 0.000 1.933 611 A HA -0.243 4.079 4.320 0.003 0.000 0.218 611 A C 2.302 179.805 177.584 -0.134 0.000 1.175 611 A CA 1.935 54.016 52.037 0.073 0.000 0.628 611 A CB -0.441 18.705 19.000 0.243 0.000 0.814 611 A HN 0.539 nan 8.150 nan 0.000 0.444 612 K N -0.330 119.951 120.400 -0.197 0.000 2.057 612 K HA -0.114 4.208 4.320 0.003 0.000 0.207 612 K C 1.861 178.244 176.600 -0.363 0.000 1.049 612 K CA 1.373 57.501 56.287 -0.266 0.000 0.931 612 K CB -0.101 32.259 32.500 -0.233 0.000 0.714 612 K HN 0.268 nan 8.250 nan 0.000 0.440 613 K N 0.277 120.367 120.400 -0.517 0.000 2.217 613 K HA -0.013 4.309 4.320 0.003 0.000 0.202 613 K C 1.824 177.834 176.600 -0.982 0.000 1.051 613 K CA 0.942 56.654 56.287 -0.959 0.000 0.952 613 K CB 0.023 31.567 32.500 -1.594 0.000 0.736 613 K HN 0.244 nan 8.250 nan 0.000 0.453 614 M N 0.411 119.680 119.600 -0.552 0.000 2.595 614 M HA -0.068 4.414 4.480 0.003 0.000 0.248 614 M C -0.297 175.878 176.300 -0.209 0.000 1.119 614 M CA 0.357 55.481 55.300 -0.293 0.000 1.079 614 M CB -0.197 32.360 32.600 -0.071 0.000 1.472 614 M HN 0.027 nan 8.290 nan 0.000 0.501 615 D N 1.648 121.906 120.400 -0.238 0.000 2.689 615 D HA -0.158 4.484 4.640 0.003 0.000 0.237 615 D C -0.895 175.338 176.300 -0.111 0.000 1.148 615 D CA 0.462 54.357 54.000 -0.175 0.000 0.656 615 D CB -0.947 39.762 40.800 -0.152 0.000 1.050 615 D HN 0.292 nan 8.370 nan 0.000 0.426 616 L N -0.144 121.018 121.223 -0.102 0.000 2.439 616 L HA 0.335 4.677 4.340 0.003 0.000 0.259 616 L C 1.040 177.849 176.870 -0.103 0.000 1.129 616 L CA -0.746 54.072 54.840 -0.037 0.000 0.803 616 L CB 0.497 42.600 42.059 0.073 0.000 1.161 616 L HN 0.024 nan 8.230 nan 0.000 0.462 617 D N 1.779 122.156 120.400 -0.039 0.000 2.359 617 D HA 0.142 4.784 4.640 0.003 0.000 0.250 617 D C 0.337 176.536 176.300 -0.167 0.000 1.264 617 D CA 0.246 54.203 54.000 -0.073 0.000 0.911 617 D CB 0.782 41.584 40.800 0.003 0.000 1.056 617 D HN 0.367 nan 8.370 nan 0.000 0.499 618 M N 2.681 122.037 119.600 -0.407 0.000 2.431 618 M HA 0.161 4.643 4.480 0.003 0.000 0.237 618 M C 1.546 177.632 176.300 -0.357 0.000 1.130 618 M CA -0.096 54.695 55.300 -0.849 0.000 1.002 618 M CB 0.526 32.441 32.600 -1.141 0.000 1.524 618 M HN 0.163 nan 8.290 nan 0.000 0.482 619 R N 1.694 122.108 120.500 -0.143 0.000 2.193 619 R HA 0.016 4.358 4.340 0.003 0.000 0.213 619 R C 0.180 176.511 176.300 0.050 0.000 1.055 619 R CA 0.771 56.845 56.100 -0.043 0.000 0.995 619 R CB -0.008 30.270 30.300 -0.037 0.000 0.893 619 R HN 0.334 nan 8.270 nan 0.000 0.459 620 K N -0.616 119.857 120.400 0.122 0.000 2.498 620 K HA 0.224 4.546 4.320 0.003 0.000 0.254 620 K C 0.271 177.033 176.600 0.270 0.000 0.933 620 K CA -0.517 55.866 56.287 0.161 0.000 0.806 620 K CB 1.852 34.412 32.500 0.099 0.000 1.301 620 K HN -0.160 nan 8.250 nan 0.000 0.432 621 T N -2.025 112.652 114.554 0.206 0.000 2.962 621 T HA -0.172 4.180 4.350 0.003 0.000 0.270 621 T C 1.691 176.428 174.700 0.061 0.000 1.088 621 T CA 1.496 63.669 62.100 0.122 0.000 1.127 621 T CB -0.450 68.433 68.868 0.026 0.000 0.883 621 T HN 0.636 nan 8.240 nan 0.000 0.493 622 S N 1.876 117.624 115.700 0.079 0.000 2.555 622 S HA -0.028 4.444 4.470 0.003 0.000 0.230 622 S C 2.066 176.709 174.600 0.072 0.000 0.978 622 S CA 0.626 58.858 58.200 0.054 0.000 0.934 622 S CB -0.765 62.462 63.200 0.045 0.000 0.766 622 S HN 0.745 nan 8.310 nan 0.000 0.533 623 S N 1.829 117.606 115.700 0.128 0.000 2.561 623 S HA 0.176 4.648 4.470 0.003 0.000 0.225 623 S C 0.968 175.644 174.600 0.126 0.000 0.977 623 S CA 0.184 58.469 58.200 0.141 0.000 0.926 623 S CB -1.053 62.266 63.200 0.199 0.000 0.769 623 S HN 0.639 nan 8.310 nan 0.000 0.533 624 L N 0.883 122.144 121.223 0.062 0.000 3.737 624 L HA -0.190 4.152 4.340 0.003 0.000 0.418 624 L C 1.704 178.581 176.870 0.011 0.000 1.216 624 L CA 0.684 55.507 54.840 -0.028 0.000 0.915 624 L CB -2.542 39.514 42.059 -0.006 0.000 1.834 624 L HN 0.732 nan 8.230 nan 0.000 0.943 625 W N 0.134 121.450 121.300 0.026 0.000 2.338 625 W HA -0.187 4.475 4.660 0.003 0.000 0.304 625 W C 1.762 178.304 176.519 0.038 0.000 1.212 625 W CA 1.475 58.836 57.345 0.028 0.000 1.264 625 W CB -0.726 28.743 29.460 0.014 0.000 1.142 625 W HN 0.285 nan 8.180 nan 0.000 0.512 626 K N 1.051 121.030 120.400 -0.702 0.000 2.026 626 K HA -0.175 4.147 4.320 0.003 0.000 0.208 626 K C 1.559 178.046 176.600 -0.189 0.000 1.048 626 K CA 2.425 58.361 56.287 -0.586 0.000 0.929 626 K CB -0.408 31.579 32.500 -0.855 0.000 0.713 626 K HN 0.058 nan 8.250 nan 0.000 0.439 627 D N 0.688 120.991 120.400 -0.161 0.000 2.104 627 D HA -0.174 4.468 4.640 0.003 0.000 0.194 627 D C 2.015 178.330 176.300 0.024 0.000 0.994 627 D CA 1.154 55.120 54.000 -0.057 0.000 0.830 627 D CB -0.057 40.713 40.800 -0.050 0.000 0.959 627 D HN 0.208 nan 8.370 nan 0.000 0.452 628 Q N 0.085 119.924 119.800 0.066 0.000 2.050 628 Q HA -0.122 4.220 4.340 0.003 0.000 0.202 628 Q C 2.356 178.459 176.000 0.172 0.000 0.980 628 Q CA 1.374 57.254 55.803 0.128 0.000 0.840 628 Q CB -0.226 28.606 28.738 0.156 0.000 0.898 628 Q HN 0.329 nan 8.270 nan 0.000 0.424 629 A N 0.823 123.759 122.820 0.193 0.000 1.933 629 A HA -0.181 4.141 4.320 0.003 0.000 0.218 629 A C 2.045 179.754 177.584 0.208 0.000 1.175 629 A CA 1.105 53.286 52.037 0.239 0.000 0.628 629 A CB -0.599 18.566 19.000 0.274 0.000 0.814 629 A HN 0.329 nan 8.150 nan 0.000 0.444 630 L N -0.081 121.219 121.223 0.128 0.000 2.046 630 L HA -0.123 4.219 4.340 0.003 0.000 0.208 630 L C 2.428 179.357 176.870 0.099 0.000 1.077 630 L CA 1.862 56.758 54.840 0.092 0.000 0.747 630 L CB -0.455 41.615 42.059 0.020 0.000 0.896 630 L HN 0.171 nan 8.230 nan 0.000 0.432 631 V N -0.256 119.719 119.914 0.102 0.000 2.295 631 V HA -0.246 3.876 4.120 0.003 0.000 0.246 631 V C 2.614 178.791 176.094 0.138 0.000 1.049 631 V CA 1.835 64.199 62.300 0.107 0.000 1.024 631 V CB -0.725 31.161 31.823 0.105 0.000 0.648 631 V HN 0.459 nan 8.190 nan 0.000 0.447 632 E N -0.029 120.294 120.200 0.204 0.000 2.110 632 E HA -0.159 4.193 4.350 0.003 0.000 0.193 632 E C 2.156 178.881 176.600 0.208 0.000 0.988 632 E CA 1.280 57.842 56.400 0.271 0.000 0.804 632 E CB -0.335 29.588 29.700 0.372 0.000 0.745 632 E HN 0.586 nan 8.360 nan 0.000 0.458 633 I N 1.698 122.417 120.570 0.249 0.000 2.226 633 I HA -0.267 3.905 4.170 0.003 0.000 0.245 633 I C 2.145 178.332 176.117 0.116 0.000 1.100 633 I CA 0.930 62.391 61.300 0.269 0.000 1.374 633 I CB -0.260 37.955 38.000 0.358 0.000 1.057 633 I HN 0.068 nan 8.210 nan 0.000 0.413 634 N N 0.687 119.434 118.700 0.078 0.000 2.300 634 N HA -0.039 4.704 4.740 0.003 0.000 0.179 634 N C 2.013 177.519 175.510 -0.006 0.000 1.016 634 N CA 1.115 54.175 53.050 0.016 0.000 0.876 634 N CB 0.052 38.542 38.487 0.005 0.000 0.979 634 N HN 0.330 nan 8.380 nan 0.000 0.432 635 I N 1.550 122.113 120.570 -0.013 0.000 2.163 635 I HA -0.280 3.892 4.170 0.003 0.000 0.243 635 I C 2.463 178.479 176.117 -0.170 0.000 1.085 635 I CA 1.092 62.331 61.300 -0.101 0.000 1.347 635 I CB -0.274 37.627 38.000 -0.164 0.000 1.044 635 I HN 0.066 nan 8.210 nan 0.000 0.408 636 A N 0.256 122.944 122.820 -0.221 0.000 1.902 636 A HA -0.154 4.168 4.320 0.003 0.000 0.217 636 A C 2.429 179.992 177.584 -0.034 0.000 1.181 636 A CA 1.769 53.640 52.037 -0.276 0.000 0.623 636 A CB -0.975 17.568 19.000 -0.762 0.000 0.818 636 A HN 0.242 nan 8.150 nan 0.000 0.443 637 V N 0.114 120.026 119.914 -0.004 0.000 2.255 637 V HA -0.294 3.828 4.120 0.003 0.000 0.247 637 V C 2.602 178.710 176.094 0.024 0.000 1.051 637 V CA 2.156 64.470 62.300 0.023 0.000 1.018 637 V CB -0.845 30.903 31.823 -0.124 0.000 0.641 637 V HN 0.576 nan 8.190 nan 0.000 0.445 638 L N -1.389 119.823 121.223 -0.019 0.000 2.017 638 L HA -0.226 4.116 4.340 0.003 0.000 0.208 638 L C 2.510 179.429 176.870 0.081 0.000 1.073 638 L CA 2.133 56.978 54.840 0.009 0.000 0.745 638 L CB -0.797 41.264 42.059 0.003 0.000 0.894 638 L HN 0.407 nan 8.230 nan 0.000 0.432 639 Y N 0.589 120.848 120.300 -0.069 0.000 2.165 639 Y HA -0.309 4.243 4.550 0.003 0.000 0.286 639 Y C 2.741 178.634 175.900 -0.013 0.000 1.155 639 Y CA 1.795 59.845 58.100 -0.083 0.000 1.164 639 Y CB -0.326 38.018 38.460 -0.194 0.000 0.978 639 Y HN 0.086 nan 8.280 nan 0.000 0.513 640 S N -0.029 115.657 115.700 -0.024 0.000 2.355 640 S HA -0.137 4.335 4.470 0.003 0.000 0.222 640 S C 1.786 176.369 174.600 -0.029 0.000 1.031 640 S CA 1.333 59.490 58.200 -0.071 0.000 0.993 640 S CB -0.728 62.542 63.200 0.117 0.000 0.859 640 S HN 0.418 nan 8.310 nan 0.000 0.453 641 F N 2.099 121.990 119.950 -0.098 0.000 2.069 641 F HA -0.139 4.390 4.527 0.004 0.000 0.298 641 F C 2.698 178.438 175.800 -0.100 0.000 1.113 641 F CA 1.275 59.236 58.000 -0.065 0.000 1.214 641 F CB -0.846 38.141 39.000 -0.022 0.000 0.978 641 F HN 0.214 nan 8.300 nan 0.000 0.474 642 Q N -0.638 119.201 119.800 0.066 0.000 2.096 642 Q HA -0.179 4.163 4.340 0.003 0.000 0.204 642 Q C 2.356 178.282 176.000 -0.122 0.000 0.982 642 Q CA 1.907 57.692 55.803 -0.029 0.000 0.850 642 Q CB -0.416 28.306 28.738 -0.027 0.000 0.901 642 Q HN 0.274 nan 8.270 nan 0.000 0.422 643 S N 0.884 116.434 115.700 -0.251 0.000 2.399 643 S HA -0.114 4.358 4.470 0.003 0.000 0.231 643 S C 0.925 175.412 174.600 -0.190 0.000 1.022 643 S CA 1.188 59.208 58.200 -0.299 0.000 0.983 643 S CB -0.060 62.813 63.200 -0.546 0.000 0.803 643 S HN 0.323 nan 8.310 nan 0.000 0.480 644 D N 0.669 120.966 120.400 -0.173 0.000 2.339 644 D HA 0.144 4.786 4.640 0.003 0.000 0.217 644 D C 0.023 176.254 176.300 -0.115 0.000 1.050 644 D CA 0.122 54.035 54.000 -0.146 0.000 0.856 644 D CB -0.039 40.651 40.800 -0.184 0.000 0.922 644 D HN 0.302 nan 8.370 nan 0.000 0.518 645 K N -0.513 119.831 120.400 -0.093 0.000 3.096 645 K HA -0.137 4.185 4.320 0.003 0.000 0.266 645 K C -0.773 175.792 176.600 -0.058 0.000 1.043 645 K CA 0.100 56.346 56.287 -0.069 0.000 0.758 645 K CB -1.779 30.681 32.500 -0.066 0.000 1.260 645 K HN 0.026 nan 8.250 nan 0.000 0.481 646 V N 1.356 121.245 119.914 -0.043 0.000 2.398 646 V HA 0.124 4.246 4.120 0.003 0.000 0.286 646 V C 0.836 177.012 176.094 0.136 0.000 1.026 646 V CA -0.649 61.657 62.300 0.010 0.000 0.868 646 V CB 1.805 33.547 31.823 -0.134 0.000 0.982 646 V HN 0.243 nan 8.190 nan 0.000 0.443 647 T N 6.692 121.284 114.554 0.064 0.000 2.905 647 T HA 0.337 4.689 4.350 0.003 0.000 0.299 647 T C -0.238 174.540 174.700 0.130 0.000 1.024 647 T CA 0.970 63.037 62.100 -0.055 0.000 1.151 647 T CB -0.033 68.652 68.868 -0.304 0.000 0.987 647 T HN 0.569 nan 8.240 nan 0.000 0.535 648 I N 2.620 123.216 120.570 0.043 0.000 2.908 648 I HA 0.617 4.789 4.170 0.003 0.000 0.300 648 I C -1.483 174.682 176.117 0.080 0.000 1.385 648 I CA -0.981 60.389 61.300 0.116 0.000 1.004 648 I CB 1.965 39.969 38.000 0.007 0.000 1.309 648 I HN 0.431 nan 8.210 nan 0.000 0.449 649 V N 5.205 125.224 119.914 0.175 0.000 2.604 649 V HA 0.487 4.609 4.120 0.003 0.000 0.305 649 V C -1.079 175.076 176.094 0.102 0.000 1.043 649 V CA -0.288 62.107 62.300 0.158 0.000 0.888 649 V CB 2.154 34.151 31.823 0.291 0.000 0.995 649 V HN 0.873 nan 8.190 nan 0.000 0.429 650 D N 4.002 124.442 120.400 0.066 0.000 2.358 650 D HA 0.165 4.807 4.640 0.003 0.000 0.244 650 D C 1.266 177.577 176.300 0.018 0.000 1.163 650 D CA 0.191 54.216 54.000 0.042 0.000 0.945 650 D CB 0.502 41.304 40.800 0.003 0.000 1.152 650 D HN 0.732 nan 8.370 nan 0.000 0.451 651 H N 0.198 119.207 119.070 -0.101 0.000 2.457 651 H HA -0.139 4.419 4.556 0.003 0.000 0.294 651 H C 0.960 176.181 175.328 -0.178 0.000 1.064 651 H CA 1.314 57.260 56.048 -0.169 0.000 1.330 651 H CB -0.552 29.059 29.762 -0.252 0.000 1.395 651 H HN 0.530 nan 8.280 nan 0.000 0.541 652 H N 0.722 119.605 119.070 -0.313 0.000 2.307 652 H HA -0.063 4.495 4.556 0.003 0.000 0.303 652 H C 2.485 177.795 175.328 -0.031 0.000 1.073 652 H CA 1.349 57.302 56.048 -0.159 0.000 1.338 652 H CB -0.261 29.375 29.762 -0.210 0.000 1.389 652 H HN 0.371 nan 8.280 nan 0.000 0.503 653 S N 0.519 116.276 115.700 0.095 0.000 2.359 653 S HA -0.170 4.302 4.470 0.003 0.000 0.224 653 S C 2.419 177.091 174.600 0.119 0.000 1.035 653 S CA 1.326 59.583 58.200 0.096 0.000 1.018 653 S CB -0.327 62.922 63.200 0.082 0.000 0.876 653 S HN 0.492 nan 8.310 nan 0.000 0.448 654 A N 0.697 123.587 122.820 0.117 0.000 1.902 654 A HA -0.084 4.238 4.320 0.003 0.000 0.217 654 A C 2.472 180.158 177.584 0.170 0.000 1.181 654 A CA 2.410 54.536 52.037 0.148 0.000 0.623 654 A CB -1.579 17.497 19.000 0.127 0.000 0.818 654 A HN 0.782 nan 8.150 nan 0.000 0.443 655 T N -2.170 112.468 114.554 0.141 0.000 2.857 655 T HA -0.118 4.234 4.350 0.003 0.000 0.266 655 T C 1.760 176.594 174.700 0.223 0.000 1.048 655 T CA 1.368 63.578 62.100 0.184 0.000 1.139 655 T CB -0.337 68.606 68.868 0.125 0.000 0.874 655 T HN 0.608 nan 8.240 nan 0.000 0.455 656 E N 1.210 121.512 120.200 0.170 0.000 2.058 656 E HA -0.155 4.197 4.350 0.003 0.000 0.194 656 E C 2.315 179.005 176.600 0.150 0.000 0.997 656 E CA 1.406 57.894 56.400 0.147 0.000 0.801 656 E CB -0.244 29.524 29.700 0.114 0.000 0.746 656 E HN 0.537 nan 8.360 nan 0.000 0.450 657 S N 0.158 115.956 115.700 0.163 0.000 2.368 657 S HA -0.142 4.330 4.470 0.003 0.000 0.225 657 S C 1.489 176.209 174.600 0.200 0.000 1.030 657 S CA 1.046 59.342 58.200 0.161 0.000 0.999 657 S CB -0.437 62.860 63.200 0.163 0.000 0.844 657 S HN 0.382 nan 8.310 nan 0.000 0.459 658 F N 2.406 122.426 119.950 0.117 0.000 2.134 658 F HA -0.104 4.425 4.527 0.003 0.000 0.299 658 F C 1.847 177.750 175.800 0.172 0.000 1.097 658 F CA 1.084 59.172 58.000 0.147 0.000 1.264 658 F CB -0.249 38.820 39.000 0.115 0.000 1.001 658 F HN 0.095 nan 8.300 nan 0.000 0.479 659 I N 0.537 121.166 120.570 0.098 0.000 2.315 659 I HA -0.261 3.911 4.170 0.003 0.000 0.248 659 I C 2.217 178.301 176.117 -0.055 0.000 1.117 659 I CA 1.410 62.708 61.300 -0.003 0.000 1.404 659 I CB -1.210 36.855 38.000 0.109 0.000 1.071 659 I HN 0.216 nan 8.210 nan 0.000 0.419 660 K N -0.369 120.036 120.400 0.009 0.000 2.057 660 K HA -0.243 4.079 4.320 0.003 0.000 0.207 660 K C 2.168 178.762 176.600 -0.010 0.000 1.049 660 K CA 1.481 57.774 56.287 0.009 0.000 0.931 660 K CB -0.369 32.158 32.500 0.045 0.000 0.714 660 K HN 0.323 nan 8.250 nan 0.000 0.440 661 H N 1.059 120.059 119.070 -0.116 0.000 2.321 661 H HA -0.093 4.465 4.556 0.003 0.000 0.300 661 H C 2.056 177.264 175.328 -0.201 0.000 1.087 661 H CA 2.123 58.087 56.048 -0.139 0.000 1.319 661 H CB -0.067 29.603 29.762 -0.154 0.000 1.379 661 H HN 0.086 nan 8.280 nan 0.000 0.501 662 M N 0.161 119.478 119.600 -0.471 0.000 2.086 662 M HA -0.179 4.303 4.480 0.003 0.000 0.261 662 M C 1.912 178.152 176.300 -0.099 0.000 1.067 662 M CA 2.185 57.242 55.300 -0.404 0.000 1.116 662 M CB -0.048 32.308 32.600 -0.407 0.000 1.348 662 M HN 0.446 nan 8.290 nan 0.000 0.407 663 E N 0.090 120.232 120.200 -0.097 0.000 2.110 663 E HA -0.237 4.115 4.350 0.003 0.000 0.193 663 E C 1.705 178.300 176.600 -0.009 0.000 0.988 663 E CA 1.526 57.903 56.400 -0.039 0.000 0.804 663 E CB -0.301 29.363 29.700 -0.059 0.000 0.745 663 E HN 0.576 nan 8.360 nan 0.000 0.458 664 N N 0.835 119.497 118.700 -0.063 0.000 2.120 664 N HA -0.179 4.563 4.740 0.003 0.000 0.188 664 N C 1.641 177.110 175.510 -0.069 0.000 1.024 664 N CA 1.153 54.173 53.050 -0.050 0.000 0.852 664 N CB 0.114 38.576 38.487 -0.041 0.000 1.003 664 N HN 0.066 nan 8.380 nan 0.000 0.424 665 E N -0.597 119.496 120.200 -0.180 0.000 2.110 665 E HA -0.175 4.177 4.350 0.003 0.000 0.193 665 E C 1.753 178.282 176.600 -0.119 0.000 0.988 665 E CA 0.853 57.125 56.400 -0.214 0.000 0.804 665 E CB -0.424 29.023 29.700 -0.421 0.000 0.745 665 E HN 0.564 nan 8.360 nan 0.000 0.458 666 Y N 1.084 121.312 120.300 -0.120 0.000 2.181 666 Y HA -0.162 4.390 4.550 0.004 0.000 0.288 666 Y C 2.639 178.518 175.900 -0.034 0.000 1.146 666 Y CA 1.506 59.575 58.100 -0.052 0.000 1.164 666 Y CB -0.075 38.361 38.460 -0.039 0.000 0.982 666 Y HN -0.035 nan 8.280 nan 0.000 0.515 667 R N -0.964 119.601 120.500 0.108 0.000 2.066 667 R HA -0.150 4.192 4.340 0.003 0.000 0.232 667 R C 2.422 178.735 176.300 0.022 0.000 1.131 667 R CA 1.730 57.862 56.100 0.054 0.000 0.955 667 R CB -0.781 29.538 30.300 0.031 0.000 0.851 667 R HN 0.548 nan 8.270 nan 0.000 0.432 668 C N -1.398 117.904 119.300 0.004 0.000 2.512 668 C HA 0.290 4.752 4.460 0.003 0.000 0.276 668 C C 2.159 177.141 174.990 -0.014 0.000 1.368 668 C CA -0.112 58.907 59.018 0.001 0.000 1.755 668 C CB -0.179 27.569 27.740 0.014 0.000 2.008 668 C HN 0.336 nan 8.230 nan 0.000 0.511 669 R N 0.066 120.539 120.500 -0.044 0.000 2.394 669 R HA 0.317 4.659 4.340 0.003 0.000 0.220 669 R C 1.605 177.855 176.300 -0.084 0.000 0.887 669 R CA 0.920 56.979 56.100 -0.068 0.000 1.034 669 R CB 0.410 30.644 30.300 -0.109 0.000 1.179 669 R HN 0.644 nan 8.270 nan 0.000 0.561 670 G N -0.117 108.631 108.800 -0.087 0.000 2.141 670 G HA2 -0.162 3.800 3.960 0.003 0.000 0.242 670 G HA3 -0.162 3.800 3.960 0.003 0.000 0.242 670 G C 0.096 174.855 174.900 -0.234 0.000 0.982 670 G CA 0.047 45.096 45.100 -0.083 0.000 0.662 670 G HN 0.782 nan 8.290 nan 0.000 0.527 671 G N -2.390 106.138 108.800 -0.454 0.000 2.316 671 G HA2 0.547 4.509 3.960 0.003 0.000 0.296 671 G HA3 0.547 4.509 3.960 0.003 0.000 0.296 671 G C -0.945 173.607 174.900 -0.580 0.000 1.399 671 G CA 0.333 44.971 45.100 -0.771 0.000 0.833 671 G HN 1.773 nan 8.290 nan 0.000 0.565 672 C N 2.475 121.480 119.300 -0.492 0.000 3.220 672 C HA 0.631 5.093 4.460 0.003 0.000 0.352 672 C C -2.491 172.404 174.990 -0.158 0.000 1.031 672 C CA -1.215 57.658 59.018 -0.242 0.000 1.338 672 C CB 0.486 28.122 27.740 -0.173 0.000 1.763 672 C HN 0.677 nan 8.230 nan 0.000 0.548 673 P HA 0.425 nan 4.420 nan 0.000 0.268 673 P C -0.581 176.627 177.300 -0.154 0.000 1.204 673 P CA 0.602 63.365 63.100 -0.561 0.000 0.768 673 P CB 1.177 32.258 31.700 -1.031 0.000 0.842 674 A N 2.058 124.854 122.820 -0.040 0.000 2.547 674 A HA 0.430 4.752 4.320 0.003 0.000 0.297 674 A C -1.317 176.320 177.584 0.087 0.000 1.056 674 A CA -0.545 51.551 52.037 0.097 0.000 0.688 674 A CB 1.333 20.520 19.000 0.311 0.000 1.282 674 A HN 0.458 nan 8.150 nan 0.000 0.400 675 D N 1.722 122.156 120.400 0.056 0.000 2.454 675 D HA 0.180 4.822 4.640 0.003 0.000 0.225 675 D C 0.723 177.138 176.300 0.192 0.000 1.081 675 D CA -0.511 53.541 54.000 0.088 0.000 0.864 675 D CB 0.409 41.183 40.800 -0.043 0.000 1.040 675 D HN 0.571 nan 8.370 nan 0.000 0.517 676 W N 4.016 125.345 121.300 0.048 0.000 2.325 676 W HA -0.247 4.415 4.660 0.004 0.000 0.299 676 W C 1.607 178.161 176.519 0.059 0.000 1.215 676 W CA 1.165 58.532 57.345 0.037 0.000 1.244 676 W CB 0.076 29.535 29.460 -0.001 0.000 1.140 676 W HN 0.315 nan 8.180 nan 0.000 0.523 677 V N -0.386 119.797 119.914 0.448 0.000 2.392 677 V HA -0.322 3.800 4.120 0.003 0.000 0.249 677 V C 1.590 177.814 176.094 0.218 0.000 1.059 677 V CA 2.162 64.680 62.300 0.364 0.000 1.051 677 V CB -0.978 31.079 31.823 0.390 0.000 0.658 677 V HN 0.288 nan 8.190 nan 0.000 0.455 678 W N -1.477 119.793 121.300 -0.049 0.000 2.704 678 W HA 0.234 4.896 4.660 0.003 0.000 0.266 678 W C 2.198 178.608 176.519 -0.182 0.000 1.266 678 W CA -0.184 57.103 57.345 -0.096 0.000 1.377 678 W CB -0.288 29.135 29.460 -0.061 0.000 1.082 678 W HN 0.085 nan 8.180 nan 0.000 0.608 679 I N -0.056 120.501 120.570 -0.021 0.000 2.286 679 I HA -0.094 4.078 4.170 0.003 0.000 0.245 679 I C 0.654 176.589 176.117 -0.303 0.000 1.104 679 I CA 0.822 61.985 61.300 -0.229 0.000 1.397 679 I CB -1.447 36.361 38.000 -0.321 0.000 1.072 679 I HN -0.413 nan 8.210 nan 0.000 0.417 680 V N 3.864 123.505 119.914 -0.456 0.000 2.529 680 V HA 0.053 4.175 4.120 0.003 0.000 0.292 680 V C -1.879 174.047 176.094 -0.279 0.000 1.028 680 V CA -0.965 61.049 62.300 -0.478 0.000 1.074 680 V CB 0.048 31.319 31.823 -0.919 0.000 0.958 680 V HN 0.127 nan 8.190 nan 0.000 0.481 681 P HA 0.136 nan 4.420 nan 0.000 0.269 681 P C -1.908 175.278 177.300 -0.191 0.000 1.215 681 P CA -1.095 61.896 63.100 -0.182 0.000 0.780 681 P CB 0.064 31.668 31.700 -0.161 0.000 0.898 682 P HA 0.040 nan 4.420 nan 0.000 0.245 682 P C -0.012 177.187 177.300 -0.168 0.000 1.212 682 P CA 1.003 63.998 63.100 -0.175 0.000 0.774 682 P CB 0.089 31.680 31.700 -0.181 0.000 0.999 683 M N -4.513 114.952 119.600 -0.225 0.000 2.593 683 M HA 0.543 5.025 4.480 0.003 0.000 0.290 683 M C -0.281 175.917 176.300 -0.169 0.000 1.244 683 M CA -0.646 54.538 55.300 -0.194 0.000 0.857 683 M CB 1.972 34.437 32.600 -0.224 0.000 1.738 683 M HN -0.364 nan 8.290 nan 0.000 0.461 684 S N 0.357 116.009 115.700 -0.080 0.000 3.521 684 S HA -0.183 4.289 4.470 0.003 0.000 0.362 684 S C 1.062 175.640 174.600 -0.035 0.000 1.044 684 S CA 0.823 59.015 58.200 -0.015 0.000 1.091 684 S CB -1.997 61.273 63.200 0.116 0.000 0.908 684 S HN 1.171 nan 8.310 nan 0.000 0.473 685 G N 2.167 110.916 108.800 -0.085 0.000 2.491 685 G HA2 -0.278 3.684 3.960 0.003 0.000 0.218 685 G HA3 -0.278 3.684 3.960 0.003 0.000 0.218 685 G C 1.472 176.247 174.900 -0.208 0.000 1.180 685 G CA 1.411 46.478 45.100 -0.055 0.000 0.774 685 G HN 1.177 nan 8.290 nan 0.000 0.562 686 S N 0.797 116.074 115.700 -0.705 0.000 2.481 686 S HA -0.003 4.469 4.470 0.003 0.000 0.231 686 S C 2.160 176.668 174.600 -0.154 0.000 0.996 686 S CA 0.975 58.576 58.200 -0.998 0.000 0.942 686 S CB -0.401 62.091 63.200 -1.181 0.000 0.768 686 S HN 0.725 nan 8.310 nan 0.000 0.520 687 I N 1.016 121.559 120.570 -0.045 0.000 3.735 687 I HA 0.223 4.395 4.170 0.003 0.000 0.310 687 I C 0.526 176.749 176.117 0.177 0.000 1.270 687 I CA -0.189 61.166 61.300 0.092 0.000 1.207 687 I CB -0.717 37.341 38.000 0.097 0.000 1.013 687 I HN 0.212 nan 8.210 nan 0.000 0.452 688 T N -1.500 113.155 114.554 0.169 0.000 2.929 688 T HA 0.456 4.808 4.350 0.003 0.000 0.284 688 T C -1.622 173.221 174.700 0.238 0.000 1.014 688 T CA -1.894 60.323 62.100 0.196 0.000 1.051 688 T CB 1.550 70.495 68.868 0.128 0.000 1.028 688 T HN -0.047 nan 8.240 nan 0.000 0.485 689 P HA 0.028 nan 4.420 nan 0.000 0.237 689 P C 1.531 178.997 177.300 0.277 0.000 1.178 689 P CA 0.283 63.531 63.100 0.246 0.000 0.766 689 P CB -0.279 31.534 31.700 0.187 0.000 0.876 690 V N -4.965 115.097 119.914 0.246 0.000 2.951 690 V HA -0.069 4.053 4.120 0.003 0.000 0.255 690 V C 2.252 178.487 176.094 0.234 0.000 1.088 690 V CA 0.571 63.003 62.300 0.219 0.000 1.109 690 V CB -1.947 29.937 31.823 0.102 0.000 0.724 690 V HN -0.124 nan 8.190 nan 0.000 0.471 691 F N 2.243 122.245 119.950 0.086 0.000 2.134 691 F HA -0.123 4.405 4.527 0.003 0.000 0.299 691 F C 2.193 178.160 175.800 0.279 0.000 1.097 691 F CA 2.350 60.413 58.000 0.105 0.000 1.264 691 F CB -0.194 38.770 39.000 -0.061 0.000 1.001 691 F HN 0.277 nan 8.300 nan 0.000 0.479 692 H N -1.538 117.879 119.070 0.579 0.000 2.526 692 H HA 0.147 4.705 4.556 0.003 0.000 0.274 692 H C 0.141 175.724 175.328 0.425 0.000 0.999 692 H CA -0.044 56.292 56.048 0.479 0.000 1.157 692 H CB -0.133 29.900 29.762 0.451 0.000 1.407 692 H HN 0.118 nan 8.280 nan 0.000 0.568 693 Q N 2.030 122.108 119.800 0.464 0.000 2.294 693 Q HA 0.106 4.448 4.340 0.003 0.000 0.257 693 Q C -0.565 175.655 176.000 0.366 0.000 0.955 693 Q CA -0.295 55.722 55.803 0.356 0.000 0.936 693 Q CB 0.497 29.418 28.738 0.304 0.000 1.188 693 Q HN 0.369 nan 8.270 nan 0.000 0.420 694 E N 3.608 123.974 120.200 0.277 0.000 2.373 694 E HA 0.231 4.583 4.350 0.003 0.000 0.267 694 E C -0.467 176.266 176.600 0.221 0.000 1.032 694 E CA 0.275 56.804 56.400 0.215 0.000 0.889 694 E CB 0.808 30.621 29.700 0.188 0.000 0.984 694 E HN 0.604 nan 8.360 nan 0.000 0.425 695 M N 2.195 121.930 119.600 0.224 0.000 2.619 695 M HA 0.442 4.924 4.480 0.003 0.000 0.297 695 M C -1.055 175.367 176.300 0.202 0.000 1.229 695 M CA -0.739 54.714 55.300 0.255 0.000 0.860 695 M CB 1.765 34.557 32.600 0.320 0.000 1.741 695 M HN 0.232 nan 8.290 nan 0.000 0.462 696 L N 1.431 122.787 121.223 0.220 0.000 2.356 696 L HA 0.506 4.848 4.340 0.003 0.000 0.277 696 L C -0.682 176.272 176.870 0.139 0.000 0.996 696 L CA -0.423 54.548 54.840 0.218 0.000 0.822 696 L CB 1.744 44.002 42.059 0.332 0.000 1.256 696 L HN 0.704 nan 8.230 nan 0.000 0.413 697 N N 3.036 121.810 118.700 0.124 0.000 2.424 697 N HA 0.544 5.286 4.740 0.003 0.000 0.271 697 N C -1.674 173.903 175.510 0.111 0.000 0.985 697 N CA -0.399 52.660 53.050 0.016 0.000 0.921 697 N CB 1.176 39.681 38.487 0.030 0.000 1.149 697 N HN 0.493 nan 8.380 nan 0.000 0.492 698 Y N 0.060 120.375 120.300 0.025 0.000 2.670 698 Y HA 0.486 5.038 4.550 0.003 0.000 0.334 698 Y C -1.280 174.624 175.900 0.007 0.000 1.185 698 Y CA -1.376 56.735 58.100 0.019 0.000 1.053 698 Y CB 0.833 39.314 38.460 0.036 0.000 1.298 698 Y HN 0.190 nan 8.280 nan 0.000 0.459 699 R N 1.984 122.605 120.500 0.201 0.000 2.265 699 R HA 0.647 4.989 4.340 0.003 0.000 0.328 699 R C -1.344 175.033 176.300 0.127 0.000 0.969 699 R CA -0.539 55.616 56.100 0.092 0.000 0.832 699 R CB 1.132 31.468 30.300 0.060 0.000 1.139 699 R HN 0.626 nan 8.270 nan 0.000 0.457 700 L N 2.078 123.345 121.223 0.073 0.000 2.334 700 L HA 0.551 4.893 4.340 0.003 0.000 0.273 700 L C 0.453 177.339 176.870 0.026 0.000 1.013 700 L CA -0.855 54.027 54.840 0.071 0.000 0.816 700 L CB 2.152 44.248 42.059 0.061 0.000 1.278 700 L HN 0.652 nan 8.230 nan 0.000 0.431 701 T N -0.868 113.708 114.554 0.038 0.000 2.918 701 T HA 0.579 4.931 4.350 0.003 0.000 0.286 701 T C -2.616 172.121 174.700 0.062 0.000 1.026 701 T CA -2.229 59.885 62.100 0.023 0.000 1.031 701 T CB 1.557 70.443 68.868 0.031 0.000 1.046 701 T HN 0.204 nan 8.240 nan 0.000 0.479 702 P HA 0.270 nan 4.420 nan 0.000 0.268 702 P C -0.555 176.654 177.300 -0.151 0.000 1.208 702 P CA -0.116 62.941 63.100 -0.072 0.000 0.777 702 P CB 0.410 32.054 31.700 -0.094 0.000 0.875 703 S N 0.546 116.113 115.700 -0.220 0.000 2.579 703 S HA 0.650 5.122 4.470 0.003 0.000 0.272 703 S C -1.186 173.210 174.600 -0.340 0.000 1.141 703 S CA -0.858 57.206 58.200 -0.226 0.000 0.843 703 S CB 0.821 63.975 63.200 -0.075 0.000 1.122 703 S HN 0.135 nan 8.310 nan 0.000 0.468 704 F N 1.339 121.274 119.950 -0.026 0.000 2.408 704 F HA 0.564 5.093 4.527 0.003 0.000 0.344 704 F C 0.851 176.665 175.800 0.022 0.000 1.112 704 F CA -0.316 57.686 58.000 0.003 0.000 1.096 704 F CB 1.230 40.215 39.000 -0.025 0.000 1.129 704 F HN 0.472 nan 8.300 nan 0.000 0.486 705 E N 2.265 122.605 120.200 0.234 0.000 2.256 705 E HA 0.121 4.473 4.350 0.003 0.000 0.267 705 E C -1.317 175.384 176.600 0.167 0.000 0.892 705 E CA -1.041 55.453 56.400 0.158 0.000 0.775 705 E CB 2.283 32.043 29.700 0.100 0.000 1.207 705 E HN 0.560 nan 8.360 nan 0.000 0.420 706 Y N 2.519 122.844 120.300 0.041 0.000 2.597 706 Y HA -0.009 4.543 4.550 0.004 0.000 0.336 706 Y C 0.028 175.928 175.900 0.000 0.000 1.216 706 Y CA 0.394 58.505 58.100 0.019 0.000 1.463 706 Y CB 0.547 39.010 38.460 0.005 0.000 1.303 706 Y HN 0.335 nan 8.280 nan 0.000 0.576 707 Q N 6.780 126.097 119.800 -0.804 0.000 2.397 707 Q HA 0.605 4.947 4.340 0.003 0.000 0.275 707 Q C -3.035 172.292 176.000 -1.122 0.000 1.090 707 Q CA -2.633 52.729 55.803 -0.735 0.000 0.809 707 Q CB 2.421 30.959 28.738 -0.333 0.000 1.362 707 Q HN 0.361 nan 8.270 nan 0.000 0.431 708 P HA 0.007 nan 4.420 nan 0.000 0.272 708 P C -0.694 176.257 177.300 -0.581 0.000 1.230 708 P CA -0.078 62.713 63.100 -0.515 0.000 0.788 708 P CB 0.452 32.005 31.700 -0.244 0.000 0.949 709 D N 2.708 122.707 120.400 -0.668 0.000 2.455 709 D HA 0.005 4.647 4.640 0.003 0.000 0.241 709 D C -1.175 174.455 176.300 -1.116 0.000 1.138 709 D CA -0.878 52.459 54.000 -1.105 0.000 0.877 709 D CB 0.128 39.814 40.800 -1.857 0.000 1.187 709 D HN 0.273 nan 8.370 nan 0.000 0.451 710 P HA -0.084 nan 4.420 nan 0.000 0.226 710 P C 1.302 178.036 177.300 -0.942 0.000 1.153 710 P CA 0.722 63.201 63.100 -1.034 0.000 0.777 710 P CB -0.129 30.694 31.700 -1.462 0.000 0.794 711 W N 0.260 121.110 121.300 -0.749 0.000 2.525 711 W HA 0.054 4.716 4.660 0.003 0.000 0.259 711 W C 1.327 177.839 176.519 -0.013 0.000 1.253 711 W CA 0.330 57.521 57.345 -0.257 0.000 1.262 711 W CB -2.063 27.448 29.460 0.083 0.000 1.122 711 W HN -0.163 nan 8.180 nan 0.000 0.607 712 N N 0.551 119.128 118.700 -0.206 0.000 2.354 712 N HA -0.081 4.661 4.740 0.003 0.000 0.179 712 N C 1.652 177.141 175.510 -0.035 0.000 1.021 712 N CA 2.275 55.285 53.050 -0.067 0.000 0.887 712 N CB -0.503 37.887 38.487 -0.163 0.000 0.974 712 N HN 0.492 nan 8.380 nan 0.000 0.437 713 T N -3.275 111.217 114.554 -0.104 0.000 2.969 713 T HA 0.036 4.388 4.350 0.003 0.000 0.250 713 T C 0.696 175.379 174.700 -0.027 0.000 1.021 713 T CA -0.188 61.869 62.100 -0.072 0.000 1.003 713 T CB -0.289 68.504 68.868 -0.125 0.000 1.040 713 T HN 0.079 nan 8.240 nan 0.000 0.492 714 H N 1.831 120.827 119.070 -0.123 0.000 3.034 714 H HA 0.366 4.924 4.556 0.003 0.000 0.324 714 H C -0.455 174.835 175.328 -0.063 0.000 1.015 714 H CA -0.158 55.816 56.048 -0.125 0.000 1.429 714 H CB 0.390 30.057 29.762 -0.158 0.000 1.429 714 H HN 0.050 nan 8.280 nan 0.000 0.585 715 V N 7.405 126.912 119.914 -0.678 0.000 2.356 715 V HA -0.027 4.095 4.120 0.003 0.000 0.258 715 V C -0.171 175.523 176.094 -0.667 0.000 1.065 715 V CA -0.400 61.625 62.300 -0.458 0.000 0.935 715 V CB -0.728 30.926 31.823 -0.282 0.000 1.061 715 V HN 0.739 nan 8.190 nan 0.000 0.484 716 W N 5.201 126.364 121.300 -0.229 0.000 2.381 716 W HA 0.217 4.879 4.660 0.003 0.000 0.321 716 W C 1.408 177.907 176.519 -0.033 0.000 1.407 716 W CA -0.210 57.124 57.345 -0.017 0.000 1.274 716 W CB 0.477 30.006 29.460 0.114 0.000 1.310 716 W HN 0.519 nan 8.180 nan 0.000 0.551 717 K N 2.600 123.121 120.400 0.201 0.000 2.211 717 K HA 0.280 4.602 4.320 0.003 0.000 0.201 717 K C 1.019 177.704 176.600 0.142 0.000 1.052 717 K CA 0.788 57.142 56.287 0.111 0.000 0.973 717 K CB 0.081 32.614 32.500 0.056 0.000 0.766 717 K HN 0.708 nan 8.250 nan 0.000 0.466 718 G N 0.000 108.931 108.800 0.218 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 718 G CA 0.000 45.190 45.100 0.150 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925