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 2g6n_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 0.000 176.389 176.300 0.149 0.000 0.893 299 R CA 0.000 56.188 56.100 0.147 0.000 0.921 299 R CB 0.000 30.384 30.300 0.139 0.000 0.687 300 F N 4.130 124.139 119.950 0.098 0.000 2.385 300 F HA 0.533 5.063 4.527 0.004 0.000 0.336 300 F C 0.170 176.035 175.800 0.108 0.000 1.100 300 F CA -0.505 57.572 58.000 0.130 0.000 1.116 300 F CB 1.213 40.254 39.000 0.069 0.000 1.166 300 F HN 0.172 nan 8.300 nan 0.000 0.511 301 L N 3.421 124.795 121.223 0.252 0.000 2.385 301 L HA 0.481 4.824 4.340 0.004 0.000 0.273 301 L C -0.654 176.295 176.870 0.131 0.000 0.990 301 L CA -0.838 54.053 54.840 0.085 0.000 0.821 301 L CB 2.074 44.032 42.059 -0.168 0.000 1.279 301 L HN 0.551 nan 8.230 nan 0.000 0.412 302 K N 2.904 123.357 120.400 0.088 0.000 2.164 302 K HA 0.685 5.007 4.320 0.004 0.000 0.258 302 K C -0.919 175.696 176.600 0.025 0.000 0.951 302 K CA -0.762 55.562 56.287 0.062 0.000 0.844 302 K CB 2.721 35.238 32.500 0.028 0.000 1.099 302 K HN 0.383 nan 8.250 nan 0.000 0.435 303 V N -0.739 119.161 119.914 -0.022 0.000 2.604 303 V HA 0.573 4.695 4.120 0.004 0.000 0.305 303 V C -0.680 175.349 176.094 -0.108 0.000 1.043 303 V CA -0.938 61.341 62.300 -0.035 0.000 0.888 303 V CB 1.566 33.372 31.823 -0.027 0.000 0.995 303 V HN 0.791 nan 8.190 nan 0.000 0.429 304 K N 3.309 123.650 120.400 -0.099 0.000 2.259 304 K HA 0.459 4.781 4.320 0.004 0.000 0.249 304 K C -0.945 175.558 176.600 -0.161 0.000 0.942 304 K CA -0.706 55.443 56.287 -0.230 0.000 0.816 304 K CB 1.955 34.172 32.500 -0.472 0.000 1.155 304 K HN 0.902 nan 8.250 nan 0.000 0.428 305 N N 3.826 122.439 118.700 -0.145 0.000 2.425 305 N HA 0.104 4.846 4.740 0.004 0.000 0.268 305 N C -0.312 175.187 175.510 -0.019 0.000 0.991 305 N CA -0.352 52.722 53.050 0.040 0.000 0.931 305 N CB 0.509 39.031 38.487 0.058 0.000 1.130 305 N HN 0.674 nan 8.380 nan 0.000 0.493 306 W N 1.942 123.318 121.300 0.128 0.000 2.937 306 W HA 0.122 4.784 4.660 0.003 0.000 0.245 306 W C 1.991 178.568 176.519 0.096 0.000 1.306 306 W CA -0.126 57.288 57.345 0.116 0.000 1.470 306 W CB 0.277 29.825 29.460 0.147 0.000 1.132 306 W HN 0.668 nan 8.180 nan 0.000 0.675 307 E N -0.037 120.310 120.200 0.244 0.000 2.364 307 E HA -0.079 4.273 4.350 0.004 0.000 0.196 307 E C 1.516 178.139 176.600 0.039 0.000 0.990 307 E CA 1.575 58.019 56.400 0.073 0.000 0.886 307 E CB 0.186 29.844 29.700 -0.070 0.000 0.866 307 E HN 0.198 nan 8.360 nan 0.000 0.493 308 T N -3.156 111.420 114.554 0.036 0.000 3.058 308 T HA 0.183 4.535 4.350 0.004 0.000 0.278 308 T C 0.160 174.838 174.700 -0.037 0.000 0.974 308 T CA 0.301 62.401 62.100 0.000 0.000 0.893 308 T CB 0.288 69.159 68.868 0.005 0.000 1.138 308 T HN -0.005 nan 8.240 nan 0.000 0.529 309 D N 0.362 120.718 120.400 -0.073 0.000 3.028 309 D HA -0.140 4.502 4.640 0.004 0.000 0.211 309 D C 0.100 176.312 176.300 -0.148 0.000 1.136 309 D CA 0.831 54.743 54.000 -0.148 0.000 0.987 309 D CB -1.896 38.839 40.800 -0.108 0.000 1.128 309 D HN 0.495 nan 8.370 nan 0.000 0.406 310 V N 0.742 120.593 119.914 -0.105 0.000 2.557 310 V HA 0.088 4.210 4.120 0.004 0.000 0.301 310 V C 0.912 176.922 176.094 -0.140 0.000 1.026 310 V CA 0.188 62.428 62.300 -0.100 0.000 1.137 310 V CB 1.232 33.011 31.823 -0.073 0.000 0.917 310 V HN -0.016 nan 8.190 nan 0.000 0.484 311 V N 7.027 126.860 119.914 -0.135 0.000 2.581 311 V HA 0.564 4.687 4.120 0.004 0.000 0.303 311 V C -0.092 175.917 176.094 -0.142 0.000 1.041 311 V CA -0.569 61.642 62.300 -0.148 0.000 0.907 311 V CB 1.819 33.564 31.823 -0.130 0.000 0.994 311 V HN 0.634 nan 8.190 nan 0.000 0.442 312 L N 2.891 124.000 121.223 -0.191 0.000 2.354 312 L HA 0.690 5.032 4.340 0.004 0.000 0.264 312 L C -0.264 176.568 176.870 -0.064 0.000 1.008 312 L CA -0.481 54.221 54.840 -0.230 0.000 0.819 312 L CB 2.682 44.326 42.059 -0.691 0.000 1.339 312 L HN 0.552 nan 8.230 nan 0.000 0.420 313 T N -0.199 114.438 114.554 0.137 0.000 2.797 313 T HA 0.257 4.609 4.350 0.004 0.000 0.279 313 T C -0.914 174.052 174.700 0.443 0.000 0.991 313 T CA -0.490 61.775 62.100 0.275 0.000 0.979 313 T CB 1.624 70.665 68.868 0.289 0.000 0.943 313 T HN 0.441 nan 8.240 nan 0.000 0.444 314 D N 2.066 122.709 120.400 0.405 0.000 2.303 314 D HA 0.275 4.918 4.640 0.004 0.000 0.236 314 D C 0.686 177.095 176.300 0.182 0.000 1.068 314 D CA -0.433 53.756 54.000 0.316 0.000 0.830 314 D CB 1.688 42.715 40.800 0.378 0.000 1.109 314 D HN 0.628 nan 8.370 nan 0.000 0.496 315 T N 1.127 115.651 114.554 -0.049 0.000 2.964 315 T HA -0.039 4.314 4.350 0.004 0.000 0.249 315 T C 1.873 176.329 174.700 -0.405 0.000 1.000 315 T CA -0.234 61.660 62.100 -0.343 0.000 0.992 315 T CB 0.081 68.678 68.868 -0.451 0.000 1.087 315 T HN 0.249 nan 8.240 nan 0.000 0.489 316 L N 3.425 124.500 121.223 -0.247 0.000 2.189 316 L HA -0.156 4.187 4.340 0.004 0.000 0.214 316 L C 2.513 179.132 176.870 -0.419 0.000 1.097 316 L CA 1.902 56.596 54.840 -0.242 0.000 0.764 316 L CB -0.995 41.001 42.059 -0.105 0.000 0.900 316 L HN 0.597 nan 8.230 nan 0.000 0.436 317 H N -1.397 117.258 119.070 -0.692 0.000 2.518 317 H HA -0.136 4.423 4.556 0.004 0.000 0.289 317 H C 1.956 176.956 175.328 -0.548 0.000 1.051 317 H CA 1.457 56.813 56.048 -1.154 0.000 1.280 317 H CB -0.693 28.433 29.762 -1.060 0.000 1.380 317 H HN 0.453 nan 8.280 nan 0.000 0.566 318 L N 0.518 121.188 121.223 -0.923 0.000 2.201 318 L HA -0.082 4.261 4.340 0.004 0.000 0.212 318 L C 1.866 178.546 176.870 -0.317 0.000 1.105 318 L CA 0.884 55.370 54.840 -0.590 0.000 0.775 318 L CB -0.200 41.519 42.059 -0.567 0.000 0.913 318 L HN 0.052 nan 8.230 nan 0.000 0.440 319 K N 0.022 120.254 120.400 -0.280 0.000 2.522 319 K HA 0.114 4.436 4.320 0.004 0.000 0.194 319 K C 0.573 177.122 176.600 -0.085 0.000 1.026 319 K CA 0.101 56.300 56.287 -0.147 0.000 1.119 319 K CB 0.093 32.526 32.500 -0.112 0.000 0.856 319 K HN 0.055 nan 8.250 nan 0.000 0.513 320 S N 0.791 116.425 115.700 -0.110 0.000 2.457 320 S HA 0.216 4.689 4.470 0.004 0.000 0.289 320 S C 1.024 175.619 174.600 -0.010 0.000 1.163 320 S CA -0.397 57.791 58.200 -0.019 0.000 1.078 320 S CB 0.920 64.122 63.200 0.005 0.000 0.987 320 S HN 0.400 nan 8.310 nan 0.000 0.482 321 T N 3.041 117.605 114.554 0.017 0.000 2.964 321 T HA 0.345 4.697 4.350 0.004 0.000 0.249 321 T C 0.770 175.487 174.700 0.028 0.000 1.000 321 T CA -0.217 61.893 62.100 0.017 0.000 0.992 321 T CB -0.331 68.548 68.868 0.018 0.000 1.087 321 T HN 0.486 nan 8.240 nan 0.000 0.489 322 L N 1.616 122.861 121.223 0.036 0.000 2.472 322 L HA 0.405 4.748 4.340 0.004 0.000 0.260 322 L C 0.479 177.374 176.870 0.042 0.000 1.209 322 L CA -0.376 54.485 54.840 0.035 0.000 0.817 322 L CB 0.383 42.460 42.059 0.030 0.000 1.106 322 L HN 0.292 nan 8.230 nan 0.000 0.479 323 E N -0.816 119.405 120.200 0.036 0.000 2.250 323 E HA 0.167 4.519 4.350 0.004 0.000 0.269 323 E C 0.340 176.966 176.600 0.043 0.000 1.018 323 E CA -0.105 56.320 56.400 0.041 0.000 0.873 323 E CB 1.582 31.303 29.700 0.035 0.000 1.134 323 E HN 0.700 nan 8.360 nan 0.000 0.403 324 T N -1.889 112.695 114.554 0.050 0.000 3.033 324 T HA 0.251 4.603 4.350 0.004 0.000 0.248 324 T C 1.339 176.065 174.700 0.043 0.000 1.040 324 T CA 0.566 62.695 62.100 0.049 0.000 1.133 324 T CB 0.256 69.162 68.868 0.063 0.000 0.895 324 T HN 0.737 nan 8.240 nan 0.000 0.465 325 G N 0.223 109.050 108.800 0.044 0.000 2.336 325 G HA2 -0.146 3.817 3.960 0.004 0.000 0.194 325 G HA3 -0.146 3.817 3.960 0.004 0.000 0.194 325 G C 0.247 175.175 174.900 0.046 0.000 0.999 325 G CA -0.261 44.865 45.100 0.044 0.000 0.669 325 G HN 0.754 nan 8.290 nan 0.000 0.482 326 C N 1.629 120.958 119.300 0.048 0.000 2.347 326 C HA 0.944 5.407 4.460 0.004 0.000 0.366 326 C C 0.969 175.990 174.990 0.052 0.000 1.241 326 C CA 0.537 59.584 59.018 0.049 0.000 2.360 326 C CB 0.944 28.711 27.740 0.045 0.000 2.290 326 C HN 0.976 nan 8.230 nan 0.000 0.587 327 T N -1.928 112.661 114.554 0.059 0.000 2.778 327 T HA 0.385 4.737 4.350 0.004 0.000 0.293 327 T C 0.203 174.942 174.700 0.065 0.000 1.144 327 T CA -0.455 61.691 62.100 0.075 0.000 1.010 327 T CB 1.063 69.994 68.868 0.105 0.000 1.325 327 T HN 0.456 nan 8.240 nan 0.000 0.515 328 E N -0.192 120.051 120.200 0.072 0.000 2.265 328 E HA -0.023 4.329 4.350 0.004 0.000 0.196 328 E C 1.055 177.539 176.600 -0.192 0.000 0.996 328 E CA 1.379 57.748 56.400 -0.052 0.000 0.832 328 E CB -0.348 29.303 29.700 -0.081 0.000 0.756 328 E HN 0.732 nan 8.360 nan 0.000 0.491 329 H N -1.550 117.526 119.070 0.011 0.000 2.652 329 H HA 0.459 5.018 4.556 0.004 0.000 0.274 329 H C -0.071 175.262 175.328 0.009 0.000 1.021 329 H CA -0.054 56.000 56.048 0.009 0.000 1.187 329 H CB 1.076 30.843 29.762 0.009 0.000 1.505 329 H HN 0.004 nan 8.280 nan 0.000 0.530 330 I N -0.124 120.507 120.570 0.101 0.000 2.775 330 I HA 0.273 4.445 4.170 0.004 0.000 0.295 330 I C -1.461 174.683 176.117 0.044 0.000 1.287 330 I CA -1.079 60.261 61.300 0.066 0.000 1.029 330 I CB 1.760 39.802 38.000 0.070 0.000 1.282 330 I HN 0.081 nan 8.210 nan 0.000 0.426 331 C N 7.626 126.945 119.300 0.032 0.000 2.322 331 C HA 0.581 5.043 4.460 0.004 0.000 0.324 331 C C 0.544 175.556 174.990 0.037 0.000 1.284 331 C CA -0.501 58.534 59.018 0.028 0.000 1.606 331 C CB 0.703 28.450 27.740 0.012 0.000 2.251 331 C HN 0.832 nan 8.230 nan 0.000 0.502 332 M N 4.809 124.436 119.600 0.045 0.000 2.673 332 M HA 0.206 4.688 4.480 0.004 0.000 0.334 332 M C 1.737 178.078 176.300 0.067 0.000 1.211 332 M CA 0.008 55.340 55.300 0.054 0.000 0.962 332 M CB 0.223 32.856 32.600 0.054 0.000 1.343 332 M HN 0.992 nan 8.290 nan 0.000 0.511 333 G N 1.099 109.938 108.800 0.065 0.000 2.501 333 G HA2 -0.194 3.769 3.960 0.004 0.000 0.220 333 G HA3 -0.194 3.769 3.960 0.004 0.000 0.220 333 G C 1.351 176.327 174.900 0.126 0.000 1.114 333 G CA 1.400 46.551 45.100 0.086 0.000 0.757 333 G HN 0.578 nan 8.290 nan 0.000 0.559 334 S N -0.491 115.278 115.700 0.116 0.000 2.568 334 S HA 0.394 4.867 4.470 0.004 0.000 0.232 334 S C 0.498 175.186 174.600 0.146 0.000 0.975 334 S CA -0.660 57.627 58.200 0.145 0.000 0.949 334 S CB 0.159 63.426 63.200 0.111 0.000 0.829 334 S HN -0.007 nan 8.310 nan 0.000 0.479 335 I N 2.644 123.292 120.570 0.129 0.000 2.371 335 I HA 0.248 4.420 4.170 0.004 0.000 0.290 335 I C 1.606 177.821 176.117 0.164 0.000 1.028 335 I CA -0.153 61.220 61.300 0.121 0.000 1.345 335 I CB 0.623 38.677 38.000 0.090 0.000 1.407 335 I HN 0.292 nan 8.210 nan 0.000 0.501 336 M N 5.698 125.406 119.600 0.180 0.000 2.086 336 M HA -0.061 4.421 4.480 0.004 0.000 0.261 336 M C 0.413 176.835 176.300 0.203 0.000 1.067 336 M CA 1.801 57.246 55.300 0.242 0.000 1.116 336 M CB -0.045 32.681 32.600 0.209 0.000 1.348 336 M HN 0.387 nan 8.290 nan 0.000 0.407 337 L N 0.681 121.981 121.223 0.129 0.000 2.445 337 L HA 0.389 4.731 4.340 0.004 0.000 0.252 337 L C -2.189 174.739 176.870 0.097 0.000 1.105 337 L CA -1.767 53.151 54.840 0.130 0.000 0.943 337 L CB -0.224 41.862 42.059 0.045 0.000 1.277 337 L HN 0.001 nan 8.230 nan 0.000 0.465 349 R N 2.086 122.560 120.500 -0.043 0.000 2.679 349 R HA 0.607 4.949 4.340 0.004 0.000 0.269 349 R C -0.052 176.222 176.300 -0.043 0.000 1.076 349 R CA 0.358 56.434 56.100 -0.039 0.000 1.160 349 R CB 1.143 31.416 30.300 -0.045 0.000 1.054 349 R HN 0.918 nan 8.270 nan 0.000 0.507 350 T N -2.241 112.291 114.554 -0.036 0.000 2.932 350 T HA 0.264 4.617 4.350 0.004 0.000 0.289 350 T C 0.905 175.564 174.700 -0.068 0.000 1.039 350 T CA -1.100 60.976 62.100 -0.039 0.000 1.024 350 T CB 1.862 70.724 68.868 -0.010 0.000 1.090 350 T HN 0.445 nan 8.240 nan 0.000 0.496 351 K N 0.635 120.977 120.400 -0.097 0.000 2.052 351 K HA -0.258 4.064 4.320 0.004 0.000 0.215 351 K C 1.889 178.466 176.600 -0.039 0.000 1.053 351 K CA 2.071 58.228 56.287 -0.216 0.000 0.934 351 K CB -0.483 31.968 32.500 -0.082 0.000 0.717 351 K HN 0.781 nan 8.250 nan 0.000 0.450 352 D N 1.406 121.868 120.400 0.104 0.000 2.204 352 D HA -0.254 4.389 4.640 0.004 0.000 0.189 352 D C 1.935 178.319 176.300 0.141 0.000 1.006 352 D CA 2.266 56.361 54.000 0.158 0.000 0.855 352 D CB -0.016 40.835 40.800 0.085 0.000 0.946 352 D HN 0.524 nan 8.370 nan 0.000 0.448 353 Q N -0.696 119.141 119.800 0.062 0.000 2.354 353 Q HA -0.025 4.317 4.340 0.004 0.000 0.203 353 Q C 2.390 178.409 176.000 0.032 0.000 0.933 353 Q CA 0.169 56.001 55.803 0.049 0.000 0.901 353 Q CB -0.186 28.567 28.738 0.025 0.000 1.007 353 Q HN 0.273 nan 8.270 nan 0.000 0.495 354 L N 0.562 121.763 121.223 -0.036 0.000 2.072 354 L HA 0.046 4.389 4.340 0.004 0.000 0.205 354 L C 1.928 178.772 176.870 -0.044 0.000 1.079 354 L CA 1.453 56.248 54.840 -0.075 0.000 0.752 354 L CB -0.609 41.343 42.059 -0.178 0.000 0.906 354 L HN 0.094 nan 8.230 nan 0.000 0.436 355 F N 0.259 120.214 119.950 0.008 0.000 2.043 355 F HA -0.257 4.272 4.527 0.004 0.000 0.297 355 F C -0.014 175.781 175.800 -0.008 0.000 1.118 355 F CA 2.089 60.075 58.000 -0.023 0.000 1.202 355 F CB -2.098 36.888 39.000 -0.023 0.000 0.965 355 F HN 0.196 nan 8.300 nan 0.000 0.482 356 P HA -0.195 nan 4.420 nan 0.000 0.215 356 P C 1.792 179.165 177.300 0.122 0.000 1.157 356 P CA 1.573 64.753 63.100 0.134 0.000 0.874 356 P CB -0.132 31.631 31.700 0.106 0.000 0.790 357 L N -1.213 120.078 121.223 0.114 0.000 2.046 357 L HA -0.179 4.163 4.340 0.004 0.000 0.208 357 L C 2.512 179.488 176.870 0.177 0.000 1.077 357 L CA 1.683 56.597 54.840 0.124 0.000 0.747 357 L CB -1.299 40.815 42.059 0.092 0.000 0.896 357 L HN -0.034 nan 8.230 nan 0.000 0.432 358 A N 0.149 123.055 122.820 0.143 0.000 1.877 358 A HA -0.247 4.076 4.320 0.004 0.000 0.216 358 A C 2.424 180.114 177.584 0.177 0.000 1.186 358 A CA 1.929 54.045 52.037 0.131 0.000 0.620 358 A CB -0.456 18.411 19.000 -0.223 0.000 0.822 358 A HN 0.313 nan 8.150 nan 0.000 0.443 359 K N -0.214 120.263 120.400 0.128 0.000 2.009 359 K HA -0.244 4.079 4.320 0.004 0.000 0.210 359 K C 2.140 178.839 176.600 0.165 0.000 1.049 359 K CA 1.837 58.200 56.287 0.126 0.000 0.929 359 K CB -0.256 32.298 32.500 0.091 0.000 0.714 359 K HN 0.629 nan 8.250 nan 0.000 0.440 360 E N -0.273 120.027 120.200 0.168 0.000 2.070 360 E HA -0.256 4.096 4.350 0.004 0.000 0.197 360 E C 1.939 178.658 176.600 0.199 0.000 1.004 360 E CA 1.610 58.110 56.400 0.167 0.000 0.805 360 E CB -0.288 29.502 29.700 0.150 0.000 0.744 360 E HN 0.371 nan 8.360 nan 0.000 0.451 361 F N 1.369 121.394 119.950 0.125 0.000 2.075 361 F HA -0.166 4.363 4.527 0.004 0.000 0.297 361 F C 2.028 177.927 175.800 0.164 0.000 1.113 361 F CA 1.591 59.680 58.000 0.149 0.000 1.218 361 F CB -0.478 38.617 39.000 0.158 0.000 0.984 361 F HN 0.008 nan 8.300 nan 0.000 0.472 362 L N 0.009 121.209 121.223 -0.039 0.000 2.079 362 L HA -0.241 4.102 4.340 0.004 0.000 0.210 362 L C 2.139 179.008 176.870 -0.001 0.000 1.081 362 L CA 1.476 56.299 54.840 -0.027 0.000 0.752 362 L CB -0.912 41.263 42.059 0.194 0.000 0.896 362 L HN 0.132 nan 8.230 nan 0.000 0.433 363 D N -0.248 120.202 120.400 0.084 0.000 2.117 363 D HA -0.179 4.463 4.640 0.004 0.000 0.198 363 D C 2.342 178.676 176.300 0.057 0.000 0.982 363 D CA 1.092 55.189 54.000 0.161 0.000 0.828 363 D CB -0.100 40.889 40.800 0.315 0.000 0.967 363 D HN 0.364 nan 8.370 nan 0.000 0.464 364 Q N -0.869 118.908 119.800 -0.038 0.000 2.084 364 Q HA -0.180 4.163 4.340 0.004 0.000 0.202 364 Q C 1.994 177.803 176.000 -0.319 0.000 0.978 364 Q CA 1.050 56.798 55.803 -0.092 0.000 0.844 364 Q CB -0.208 28.530 28.738 0.001 0.000 0.898 364 Q HN 0.383 nan 8.270 nan 0.000 0.426 365 Y N -0.113 119.737 120.300 -0.749 0.000 2.114 365 Y HA -0.292 4.260 4.550 0.004 0.000 0.284 365 Y C 1.681 177.090 175.900 -0.817 0.000 1.143 365 Y CA 1.589 58.967 58.100 -1.204 0.000 1.135 365 Y CB -0.484 37.195 38.460 -1.302 0.000 0.980 365 Y HN 0.085 nan 8.280 nan 0.000 0.499 366 Y N -0.096 119.774 120.300 -0.718 0.000 2.333 366 Y HA -0.201 4.351 4.550 0.004 0.000 0.290 366 Y C 2.735 178.383 175.900 -0.419 0.000 1.144 366 Y CA 1.691 59.371 58.100 -0.699 0.000 1.228 366 Y CB -0.416 37.499 38.460 -0.909 0.000 0.985 366 Y HN 0.118 nan 8.280 nan 0.000 0.542 367 S N -0.750 114.872 115.700 -0.129 0.000 2.383 367 S HA -0.197 4.275 4.470 0.004 0.000 0.227 367 S C 2.265 176.770 174.600 -0.158 0.000 1.026 367 S CA 1.242 59.419 58.200 -0.037 0.000 0.981 367 S CB -0.569 62.608 63.200 -0.038 0.000 0.818 367 S HN 0.637 nan 8.310 nan 0.000 0.472 368 S N 2.824 118.354 115.700 -0.283 0.000 2.382 368 S HA -0.073 4.399 4.470 0.004 0.000 0.228 368 S C 1.758 176.208 174.600 -0.249 0.000 1.027 368 S CA 1.189 59.259 58.200 -0.218 0.000 0.991 368 S CB -0.876 62.198 63.200 -0.210 0.000 0.823 368 S HN 0.734 nan 8.310 nan 0.000 0.469 369 I N -2.835 117.471 120.570 -0.440 0.000 3.793 369 I HA 0.332 4.504 4.170 0.004 0.000 0.315 369 I C -0.232 175.767 176.117 -0.197 0.000 1.275 369 I CA -0.249 60.840 61.300 -0.351 0.000 1.214 369 I CB -0.252 37.419 38.000 -0.549 0.000 1.018 369 I HN -0.080 nan 8.210 nan 0.000 0.439 370 K N 2.057 122.372 120.400 -0.142 0.000 3.161 370 K HA -0.129 4.193 4.320 0.004 0.000 0.270 370 K C -0.089 176.507 176.600 -0.007 0.000 1.115 370 K CA 0.418 56.676 56.287 -0.050 0.000 0.789 370 K CB -1.613 30.864 32.500 -0.039 0.000 1.256 370 K HN 0.546 nan 8.250 nan 0.000 0.492 371 R N -0.209 120.299 120.500 0.014 0.000 2.642 371 R HA 0.185 4.527 4.340 0.004 0.000 0.435 371 R C 0.052 176.441 176.300 0.149 0.000 1.046 371 R CA -0.484 55.673 56.100 0.095 0.000 1.103 371 R CB -0.056 30.334 30.300 0.151 0.000 1.425 371 R HN 0.151 nan 8.270 nan 0.000 0.586 372 F N 1.300 121.263 119.950 0.022 0.000 2.571 372 F HA 0.238 4.767 4.527 0.004 0.000 0.384 372 F C 1.442 177.331 175.800 0.149 0.000 1.058 372 F CA 1.855 59.907 58.000 0.087 0.000 1.200 372 F CB 0.629 39.643 39.000 0.024 0.000 1.077 372 F HN 0.544 nan 8.300 nan 0.000 0.558 373 G N 2.990 111.631 108.800 -0.265 0.000 2.225 373 G HA2 -0.317 3.645 3.960 0.004 0.000 0.254 373 G HA3 -0.317 3.645 3.960 0.004 0.000 0.254 373 G C 0.489 175.298 174.900 -0.151 0.000 0.988 373 G CA 0.285 45.225 45.100 -0.267 0.000 0.625 373 G HN 1.166 nan 8.290 nan 0.000 0.527 374 S N -0.104 115.557 115.700 -0.065 0.000 2.611 374 S HA 0.321 4.794 4.470 0.004 0.000 0.252 374 S C 1.425 175.959 174.600 -0.110 0.000 1.369 374 S CA 0.942 59.113 58.200 -0.050 0.000 0.975 374 S CB 1.142 64.347 63.200 0.010 0.000 0.937 374 S HN 0.548 nan 8.310 nan 0.000 0.584 375 K N 0.250 120.604 120.400 -0.076 0.000 2.062 375 K HA -0.027 4.295 4.320 0.004 0.000 0.205 375 K C 2.364 178.901 176.600 -0.105 0.000 1.051 375 K CA 1.011 57.243 56.287 -0.091 0.000 0.941 375 K CB -0.883 31.585 32.500 -0.053 0.000 0.719 375 K HN 0.731 nan 8.250 nan 0.000 0.440 376 A N 0.875 123.660 122.820 -0.060 0.000 1.908 376 A HA -0.255 4.067 4.320 0.004 0.000 0.218 376 A C 2.030 179.472 177.584 -0.237 0.000 1.181 376 A CA 1.891 53.909 52.037 -0.031 0.000 0.627 376 A CB -1.027 18.047 19.000 0.123 0.000 0.818 376 A HN 0.636 nan 8.150 nan 0.000 0.445 377 H N -1.486 117.181 119.070 -0.672 0.000 2.293 377 H HA -0.133 4.425 4.556 0.004 0.000 0.300 377 H C 2.065 176.996 175.328 -0.662 0.000 1.082 377 H CA 1.551 56.837 56.048 -1.271 0.000 1.308 377 H CB -0.067 29.072 29.762 -1.037 0.000 1.375 377 H HN 0.332 nan 8.280 nan 0.000 0.495 378 M N 0.890 120.217 119.600 -0.456 0.000 2.117 378 M HA -0.142 4.340 4.480 0.004 0.000 0.262 378 M C 1.672 177.829 176.300 -0.237 0.000 1.065 378 M CA 1.126 56.187 55.300 -0.398 0.000 1.114 378 M CB -0.774 31.639 32.600 -0.311 0.000 1.361 378 M HN 0.342 nan 8.290 nan 0.000 0.408 379 D N -0.243 120.054 120.400 -0.172 0.000 2.117 379 D HA -0.156 4.486 4.640 0.004 0.000 0.197 379 D C 2.104 178.363 176.300 -0.068 0.000 0.987 379 D CA 1.103 55.046 54.000 -0.096 0.000 0.829 379 D CB -0.307 40.460 40.800 -0.056 0.000 0.961 379 D HN 0.148 nan 8.370 nan 0.000 0.460 380 R N 0.807 121.265 120.500 -0.071 0.000 2.081 380 R HA -0.015 4.327 4.340 0.004 0.000 0.235 380 R C 2.270 178.563 176.300 -0.012 0.000 1.131 380 R CA 0.950 57.055 56.100 0.008 0.000 0.960 380 R CB -0.834 29.524 30.300 0.096 0.000 0.856 380 R HN 0.194 nan 8.270 nan 0.000 0.436 381 L N 0.110 121.289 121.223 -0.073 0.000 2.046 381 L HA -0.124 4.218 4.340 0.004 0.000 0.208 381 L C 2.403 179.234 176.870 -0.066 0.000 1.077 381 L CA 1.658 56.453 54.840 -0.074 0.000 0.747 381 L CB -0.503 41.464 42.059 -0.154 0.000 0.896 381 L HN 0.231 nan 8.230 nan 0.000 0.432 382 E N 0.512 120.664 120.200 -0.080 0.000 2.072 382 E HA -0.261 4.092 4.350 0.004 0.000 0.191 382 E C 2.024 178.613 176.600 -0.019 0.000 0.985 382 E CA 1.409 57.775 56.400 -0.057 0.000 0.801 382 E CB -0.025 29.635 29.700 -0.068 0.000 0.750 382 E HN 0.383 nan 8.360 nan 0.000 0.452 383 E N -0.507 119.686 120.200 -0.010 0.000 2.085 383 E HA -0.165 4.187 4.350 0.004 0.000 0.194 383 E C 1.963 178.580 176.600 0.028 0.000 0.994 383 E CA 1.550 57.960 56.400 0.017 0.000 0.801 383 E CB 0.074 29.792 29.700 0.030 0.000 0.743 383 E HN 0.190 nan 8.360 nan 0.000 0.453 384 V N 1.402 121.317 119.914 0.002 0.000 2.358 384 V HA -0.251 3.871 4.120 0.004 0.000 0.246 384 V C 1.886 177.974 176.094 -0.010 0.000 1.047 384 V CA 2.100 64.367 62.300 -0.057 0.000 1.035 384 V CB -0.712 30.971 31.823 -0.234 0.000 0.658 384 V HN 0.331 nan 8.190 nan 0.000 0.452 385 N N -0.151 118.588 118.700 0.065 0.000 2.120 385 N HA -0.173 4.569 4.740 0.004 0.000 0.188 385 N C 1.892 177.544 175.510 0.237 0.000 1.024 385 N CA 1.112 54.317 53.050 0.258 0.000 0.852 385 N CB -0.134 38.423 38.487 0.118 0.000 1.003 385 N HN 0.479 nan 8.380 nan 0.000 0.424 386 K N 1.115 121.579 120.400 0.106 0.000 2.032 386 K HA -0.200 4.122 4.320 0.004 0.000 0.209 386 K C 1.961 178.615 176.600 0.091 0.000 1.048 386 K CA 1.108 57.446 56.287 0.084 0.000 0.927 386 K CB -0.106 32.421 32.500 0.044 0.000 0.712 386 K HN 0.255 nan 8.250 nan 0.000 0.441 387 E N 1.038 121.286 120.200 0.079 0.000 2.110 387 E HA -0.191 4.162 4.350 0.004 0.000 0.193 387 E C 1.940 178.579 176.600 0.063 0.000 0.988 387 E CA 0.990 57.435 56.400 0.075 0.000 0.804 387 E CB 0.017 29.776 29.700 0.098 0.000 0.745 387 E HN 0.253 nan 8.360 nan 0.000 0.458 388 I N 0.844 121.441 120.570 0.045 0.000 2.163 388 I HA -0.242 3.930 4.170 0.004 0.000 0.240 388 I C 2.276 178.373 176.117 -0.033 0.000 1.081 388 I CA 1.310 62.561 61.300 -0.082 0.000 1.353 388 I CB -0.288 37.459 38.000 -0.422 0.000 1.054 388 I HN 0.158 nan 8.210 nan 0.000 0.407 389 E N 0.073 120.359 120.200 0.143 0.000 2.110 389 E HA -0.219 4.133 4.350 0.004 0.000 0.193 389 E C 2.214 178.864 176.600 0.084 0.000 0.988 389 E CA 1.531 58.039 56.400 0.181 0.000 0.804 389 E CB -0.119 29.722 29.700 0.236 0.000 0.745 389 E HN 0.318 nan 8.360 nan 0.000 0.458 390 S N -0.130 115.610 115.700 0.066 0.000 2.436 390 S HA -0.068 4.404 4.470 0.004 0.000 0.228 390 S C 1.854 176.469 174.600 0.025 0.000 1.014 390 S CA 1.509 59.734 58.200 0.042 0.000 0.950 390 S CB 0.123 63.348 63.200 0.042 0.000 0.784 390 S HN 0.399 nan 8.310 nan 0.000 0.504 391 T N -3.879 110.685 114.554 0.017 0.000 3.130 391 T HA 0.350 4.702 4.350 0.004 0.000 0.288 391 T C 0.533 175.222 174.700 -0.019 0.000 0.936 391 T CA 0.718 62.819 62.100 0.001 0.000 0.897 391 T CB -0.054 68.819 68.868 0.008 0.000 1.178 391 T HN 0.159 nan 8.240 nan 0.000 0.543 392 S N -0.168 115.512 115.700 -0.034 0.000 3.361 392 S HA -0.135 4.338 4.470 0.004 0.000 0.288 392 S C 0.215 174.769 174.600 -0.077 0.000 1.269 392 S CA 1.405 59.563 58.200 -0.070 0.000 0.976 392 S CB -1.957 61.212 63.200 -0.052 0.000 1.162 392 S HN 1.080 nan 8.310 nan 0.000 0.643 393 T N -1.091 113.440 114.554 -0.037 0.000 2.647 393 T HA 0.662 5.014 4.350 0.004 0.000 0.302 393 T C -2.192 172.592 174.700 0.140 0.000 1.389 393 T CA 0.073 62.173 62.100 0.001 0.000 1.037 393 T CB 1.345 70.170 68.868 -0.071 0.000 1.755 393 T HN 0.954 nan 8.240 nan 0.000 0.467 394 Y N -0.404 119.850 120.300 -0.077 0.000 2.638 394 Y HA 0.693 5.245 4.550 0.004 0.000 0.334 394 Y C -1.785 174.102 175.900 -0.022 0.000 1.182 394 Y CA -1.228 56.850 58.100 -0.037 0.000 1.102 394 Y CB 0.759 39.207 38.460 -0.020 0.000 1.343 394 Y HN 0.414 nan 8.280 nan 0.000 0.463 395 Q N 3.262 123.074 119.800 0.020 0.000 2.256 395 Q HA 0.504 4.847 4.340 0.004 0.000 0.257 395 Q C -0.750 175.271 176.000 0.035 0.000 0.936 395 Q CA -0.795 54.971 55.803 -0.061 0.000 0.903 395 Q CB 2.700 31.442 28.738 0.006 0.000 1.263 395 Q HN 0.832 nan 8.270 nan 0.000 0.440 396 L N 2.078 123.282 121.223 -0.032 0.000 2.417 396 L HA 0.238 4.581 4.340 0.004 0.000 0.268 396 L C 0.846 177.742 176.870 0.044 0.000 1.158 396 L CA -0.467 54.409 54.840 0.061 0.000 0.819 396 L CB 0.386 42.453 42.059 0.014 0.000 1.112 396 L HN 0.222 nan 8.230 nan 0.000 0.458 397 K N 1.323 121.749 120.400 0.044 0.000 2.138 397 K HA 0.052 4.375 4.320 0.004 0.000 0.251 397 K C 0.457 177.043 176.600 -0.023 0.000 1.015 397 K CA -0.382 55.911 56.287 0.011 0.000 0.917 397 K CB 0.675 33.176 32.500 0.001 0.000 1.021 397 K HN 0.455 nan 8.250 nan 0.000 0.485 398 D N 0.686 121.075 120.400 -0.019 0.000 2.104 398 D HA -0.157 4.485 4.640 0.004 0.000 0.194 398 D C 1.691 177.973 176.300 -0.030 0.000 0.994 398 D CA 2.133 56.115 54.000 -0.030 0.000 0.830 398 D CB -0.302 40.488 40.800 -0.016 0.000 0.959 398 D HN 0.725 nan 8.370 nan 0.000 0.452 399 T N -0.798 113.741 114.554 -0.024 0.000 2.759 399 T HA -0.158 4.195 4.350 0.004 0.000 0.269 399 T C 1.771 176.435 174.700 -0.059 0.000 1.042 399 T CA 1.226 63.327 62.100 0.001 0.000 1.140 399 T CB -0.410 68.486 68.868 0.047 0.000 0.864 399 T HN 0.263 nan 8.240 nan 0.000 0.455 400 E N 0.876 120.937 120.200 -0.231 0.000 2.106 400 E HA 0.027 4.379 4.350 0.004 0.000 0.192 400 E C 2.120 178.783 176.600 0.104 0.000 0.984 400 E CA 0.787 57.039 56.400 -0.246 0.000 0.806 400 E CB -0.297 29.297 29.700 -0.177 0.000 0.750 400 E HN 0.307 nan 8.360 nan 0.000 0.458 401 L N 1.235 122.454 121.223 -0.007 0.000 2.017 401 L HA -0.165 4.177 4.340 0.004 0.000 0.208 401 L C 2.084 178.928 176.870 -0.043 0.000 1.073 401 L CA 1.556 56.342 54.840 -0.090 0.000 0.745 401 L CB -0.207 41.750 42.059 -0.170 0.000 0.894 401 L HN 0.103 nan 8.230 nan 0.000 0.432 402 I N -1.692 118.883 120.570 0.008 0.000 2.179 402 I HA -0.347 3.826 4.170 0.004 0.000 0.242 402 I C 2.414 178.627 176.117 0.160 0.000 1.088 402 I CA 1.768 63.092 61.300 0.041 0.000 1.357 402 I CB -0.557 37.468 38.000 0.041 0.000 1.051 402 I HN 0.365 nan 8.210 nan 0.000 0.409 403 Y N 1.795 122.182 120.300 0.145 0.000 2.128 403 Y HA -0.203 4.349 4.550 0.004 0.000 0.284 403 Y C 2.391 178.501 175.900 0.351 0.000 1.154 403 Y CA 1.690 59.965 58.100 0.291 0.000 1.149 403 Y CB -0.815 37.826 38.460 0.301 0.000 0.976 403 Y HN 0.078 nan 8.280 nan 0.000 0.505 404 G N -0.078 108.904 108.800 0.303 0.000 2.421 404 G HA2 -0.272 3.690 3.960 0.004 0.000 0.216 404 G HA3 -0.272 3.690 3.960 0.004 0.000 0.216 404 G C 1.823 176.693 174.900 -0.050 0.000 1.171 404 G CA 1.112 46.287 45.100 0.124 0.000 0.775 404 G HN 0.632 nan 8.290 nan 0.000 0.543 405 A N 0.894 123.675 122.820 -0.065 0.000 1.877 405 A HA -0.027 4.295 4.320 0.004 0.000 0.216 405 A C 2.310 179.936 177.584 0.069 0.000 1.186 405 A CA 2.023 54.016 52.037 -0.073 0.000 0.620 405 A CB -0.401 18.559 19.000 -0.067 0.000 0.822 405 A HN 0.377 nan 8.150 nan 0.000 0.443 406 K N -1.395 119.086 120.400 0.136 0.000 2.103 406 K HA -0.186 4.136 4.320 0.004 0.000 0.207 406 K C 1.934 178.615 176.600 0.136 0.000 1.048 406 K CA 1.815 58.257 56.287 0.260 0.000 0.930 406 K CB -0.316 32.357 32.500 0.288 0.000 0.716 406 K HN 0.655 nan 8.250 nan 0.000 0.444 407 H N -0.188 118.825 119.070 -0.094 0.000 2.470 407 H HA 0.069 4.627 4.556 0.004 0.000 0.289 407 H C 1.874 177.089 175.328 -0.188 0.000 1.033 407 H CA 1.057 56.937 56.048 -0.279 0.000 1.331 407 H CB -0.014 29.477 29.762 -0.451 0.000 1.414 407 H HN 0.248 nan 8.280 nan 0.000 0.545 408 A N 0.401 123.171 122.820 -0.083 0.000 1.933 408 A HA -0.201 4.122 4.320 0.004 0.000 0.218 408 A C 2.018 179.660 177.584 0.096 0.000 1.175 408 A CA 1.425 53.337 52.037 -0.209 0.000 0.628 408 A CB -0.883 17.669 19.000 -0.747 0.000 0.814 408 A HN 0.591 nan 8.150 nan 0.000 0.444 409 W N 0.902 122.217 121.300 0.025 0.000 2.379 409 W HA -0.093 4.569 4.660 0.004 0.000 0.307 409 W C 2.327 178.794 176.519 -0.088 0.000 1.200 409 W CA 1.423 58.794 57.345 0.043 0.000 1.297 409 W CB -0.704 28.774 29.460 0.030 0.000 1.140 409 W HN 0.367 nan 8.180 nan 0.000 0.507 410 R N 0.343 120.730 120.500 -0.188 0.000 2.127 410 R HA -0.184 4.159 4.340 0.004 0.000 0.238 410 R C 1.428 177.532 176.300 -0.325 0.000 1.134 410 R CA 1.807 57.543 56.100 -0.607 0.000 0.975 410 R CB -0.455 29.023 30.300 -1.370 0.000 0.865 410 R HN 0.086 nan 8.270 nan 0.000 0.447 411 N N 0.088 118.680 118.700 -0.180 0.000 2.336 411 N HA 0.040 4.783 4.740 0.004 0.000 0.189 411 N C -0.453 175.024 175.510 -0.055 0.000 1.113 411 N CA 0.540 53.521 53.050 -0.116 0.000 0.858 411 N CB 0.676 39.111 38.487 -0.087 0.000 0.970 411 N HN 0.141 nan 8.380 nan 0.000 0.471 412 A N 1.144 123.980 122.820 0.027 0.000 2.541 412 A HA 0.167 4.489 4.320 0.004 0.000 0.293 412 A C 1.431 179.010 177.584 -0.008 0.000 1.307 412 A CA -0.177 51.880 52.037 0.033 0.000 0.978 412 A CB -0.198 18.873 19.000 0.118 0.000 1.111 412 A HN 0.286 nan 8.150 nan 0.000 0.535 413 S N 2.838 118.493 115.700 -0.076 0.000 2.442 413 S HA -0.174 4.298 4.470 0.004 0.000 0.236 413 S C 1.504 176.069 174.600 -0.058 0.000 1.007 413 S CA 1.162 59.321 58.200 -0.070 0.000 0.965 413 S CB -0.217 62.908 63.200 -0.126 0.000 0.773 413 S HN 0.769 nan 8.310 nan 0.000 0.504 414 R N -0.279 120.148 120.500 -0.122 0.000 2.310 414 R HA 0.245 4.588 4.340 0.004 0.000 0.202 414 R C 0.331 176.650 176.300 0.031 0.000 0.933 414 R CA 0.102 56.151 56.100 -0.084 0.000 1.054 414 R CB -0.232 29.807 30.300 -0.436 0.000 0.985 414 R HN 0.443 nan 8.270 nan 0.000 0.489 415 C N 0.546 119.855 119.300 0.015 0.000 2.325 415 C HA 0.221 4.683 4.460 0.004 0.000 0.347 415 C C 1.867 176.850 174.990 -0.011 0.000 1.263 415 C CA -0.666 58.387 59.018 0.058 0.000 1.806 415 C CB 0.602 28.437 27.740 0.158 0.000 2.405 415 C HN 0.265 nan 8.230 nan 0.000 0.537 416 V N 5.985 125.843 119.914 -0.094 0.000 3.461 416 V HA 0.210 4.333 4.120 0.004 0.000 0.267 416 V C 1.764 177.917 176.094 0.098 0.000 1.186 416 V CA 2.006 64.167 62.300 -0.232 0.000 1.154 416 V CB -0.113 31.569 31.823 -0.235 0.000 0.802 416 V HN 1.083 nan 8.190 nan 0.000 0.474 417 G N -0.705 108.174 108.800 0.133 0.000 3.371 417 G HA2 0.058 4.020 3.960 0.004 0.000 0.248 417 G HA3 0.058 4.020 3.960 0.004 0.000 0.248 417 G C 1.215 176.178 174.900 0.104 0.000 1.161 417 G CA -0.350 44.837 45.100 0.145 0.000 0.796 417 G HN 0.420 nan 8.290 nan 0.000 0.539 418 R N -0.171 120.339 120.500 0.016 0.000 2.328 418 R HA 0.120 4.463 4.340 0.004 0.000 0.207 418 R C 1.998 177.809 176.300 -0.815 0.000 1.056 418 R CA 0.140 55.976 56.100 -0.441 0.000 1.016 418 R CB -0.155 29.974 30.300 -0.285 0.000 0.872 418 R HN 0.445 nan 8.270 nan 0.000 0.471 419 I N 1.012 121.221 120.570 -0.600 0.000 2.567 419 I HA -0.257 3.915 4.170 0.004 0.000 0.257 419 I C 1.204 177.160 176.117 -0.269 0.000 1.184 419 I CA 1.329 62.378 61.300 -0.418 0.000 1.451 419 I CB 0.165 38.134 38.000 -0.052 0.000 1.089 419 I HN 0.210 nan 8.210 nan 0.000 0.441 420 Q N 0.501 120.104 119.800 -0.327 0.000 2.320 420 Q HA -0.090 4.252 4.340 0.004 0.000 0.201 420 Q C 1.565 177.109 176.000 -0.760 0.000 0.910 420 Q CA 0.250 55.857 55.803 -0.326 0.000 0.946 420 Q CB -0.194 28.533 28.738 -0.018 0.000 1.062 420 Q HN 0.778 nan 8.270 nan 0.000 0.503 421 W N 1.457 122.037 121.300 -1.200 0.000 2.308 421 W HA -0.243 4.419 4.660 0.004 0.000 0.301 421 W C 1.330 177.502 176.519 -0.578 0.000 1.220 421 W CA 1.640 58.147 57.345 -1.397 0.000 1.240 421 W CB -1.225 27.566 29.460 -1.114 0.000 1.142 421 W HN 0.168 nan 8.180 nan 0.000 0.521 422 S N 0.840 115.636 115.700 -1.508 0.000 2.522 422 S HA -0.040 4.432 4.470 0.004 0.000 0.227 422 S C 1.404 175.699 174.600 -0.507 0.000 0.986 422 S CA 0.891 58.340 58.200 -1.253 0.000 0.929 422 S CB -0.441 61.894 63.200 -1.442 0.000 0.769 422 S HN 0.357 nan 8.310 nan 0.000 0.529 423 K N 0.760 120.964 120.400 -0.327 0.000 2.437 423 K HA 0.328 4.650 4.320 0.004 0.000 0.198 423 K C -0.124 176.503 176.600 0.044 0.000 1.024 423 K CA -0.373 55.853 56.287 -0.101 0.000 1.148 423 K CB -0.026 32.453 32.500 -0.036 0.000 0.860 423 K HN 0.281 nan 8.250 nan 0.000 0.515 424 L N 2.015 123.307 121.223 0.115 0.000 2.540 424 L HA -0.026 4.316 4.340 0.004 0.000 0.276 424 L C -0.096 176.770 176.870 -0.006 0.000 1.212 424 L CA 0.426 55.379 54.840 0.188 0.000 0.893 424 L CB 0.420 42.667 42.059 0.314 0.000 1.138 424 L HN 0.061 nan 8.230 nan 0.000 0.491 425 Q N 3.841 123.584 119.800 -0.094 0.000 2.296 425 Q HA 0.466 4.808 4.340 0.004 0.000 0.257 425 Q C -1.467 174.197 176.000 -0.560 0.000 0.942 425 Q CA -0.292 55.300 55.803 -0.352 0.000 0.939 425 Q CB 1.207 29.683 28.738 -0.436 0.000 1.198 425 Q HN 0.530 nan 8.270 nan 0.000 0.429 426 V N 5.884 125.479 119.914 -0.533 0.000 2.370 426 V HA 0.444 4.566 4.120 0.004 0.000 0.283 426 V C -0.762 174.985 176.094 -0.578 0.000 1.023 426 V CA -0.549 61.478 62.300 -0.454 0.000 0.857 426 V CB 0.552 32.237 31.823 -0.229 0.000 0.985 426 V HN 0.653 nan 8.190 nan 0.000 0.443 427 F N 2.616 122.447 119.950 -0.198 0.000 2.388 427 F HA 0.387 4.917 4.527 0.004 0.000 0.358 427 F C 0.422 176.074 175.800 -0.248 0.000 1.122 427 F CA -1.227 56.655 58.000 -0.197 0.000 1.056 427 F CB 1.159 40.053 39.000 -0.176 0.000 1.155 427 F HN 0.426 nan 8.300 nan 0.000 0.461 428 D N 3.217 123.602 120.400 -0.025 0.000 2.393 428 D HA 0.369 5.011 4.640 0.004 0.000 0.232 428 D C 0.130 176.278 176.300 -0.254 0.000 1.192 428 D CA 0.082 53.990 54.000 -0.153 0.000 0.882 428 D CB 1.106 41.852 40.800 -0.089 0.000 1.038 428 D HN 0.611 nan 8.370 nan 0.000 0.499 429 A N 4.588 127.070 122.820 -0.562 0.000 2.630 429 A HA 0.162 4.484 4.320 0.004 0.000 0.290 429 A C 1.609 178.880 177.584 -0.522 0.000 1.267 429 A CA -0.397 51.031 52.037 -1.015 0.000 0.950 429 A CB -0.017 17.849 19.000 -1.890 0.000 1.144 429 A HN 0.534 nan 8.150 nan 0.000 0.527 430 R N 0.482 120.812 120.500 -0.284 0.000 2.285 430 R HA -0.088 4.254 4.340 0.004 0.000 0.213 430 R C 0.654 176.896 176.300 -0.097 0.000 1.068 430 R CA 1.245 57.247 56.100 -0.163 0.000 1.004 430 R CB 0.037 30.288 30.300 -0.082 0.000 0.873 430 R HN 0.677 nan 8.270 nan 0.000 0.467 431 D N -0.907 119.468 120.400 -0.042 0.000 2.339 431 D HA -0.053 4.589 4.640 0.004 0.000 0.217 431 D C 0.316 176.686 176.300 0.116 0.000 1.050 431 D CA -0.270 53.760 54.000 0.050 0.000 0.856 431 D CB -0.460 40.396 40.800 0.092 0.000 0.922 431 D HN -0.015 nan 8.370 nan 0.000 0.518 432 C N 1.405 120.765 119.300 0.099 0.000 2.662 432 C HA 0.430 4.893 4.460 0.004 0.000 0.420 432 C C 1.812 176.972 174.990 0.283 0.000 1.314 432 C CA 0.832 60.000 59.018 0.250 0.000 1.963 432 C CB -0.127 27.802 27.740 0.315 0.000 2.686 432 C HN 0.575 nan 8.230 nan 0.000 0.609 433 T N 0.368 115.134 114.554 0.353 0.000 3.009 433 T HA 0.267 4.619 4.350 0.004 0.000 0.267 433 T C 0.265 175.144 174.700 0.298 0.000 0.942 433 T CA 0.577 62.907 62.100 0.384 0.000 0.883 433 T CB -0.113 68.897 68.868 0.236 0.000 1.192 433 T HN 0.891 nan 8.240 nan 0.000 0.524 434 T N -1.807 112.907 114.554 0.268 0.000 2.883 434 T HA 0.804 5.156 4.350 0.004 0.000 0.296 434 T C 1.422 176.217 174.700 0.158 0.000 1.117 434 T CA -0.220 61.984 62.100 0.174 0.000 1.006 434 T CB 1.456 70.434 68.868 0.183 0.000 1.191 434 T HN 0.079 nan 8.240 nan 0.000 0.508 435 A N 0.293 123.187 122.820 0.122 0.000 1.908 435 A HA -0.092 4.230 4.320 0.004 0.000 0.218 435 A C 1.985 179.530 177.584 -0.066 0.000 1.181 435 A CA 2.035 54.117 52.037 0.074 0.000 0.627 435 A CB -1.504 17.628 19.000 0.221 0.000 0.818 435 A HN 1.006 nan 8.150 nan 0.000 0.445 436 H N -0.809 118.304 119.070 0.071 0.000 2.387 436 H HA -0.000 4.558 4.556 0.004 0.000 0.299 436 H C 2.368 177.697 175.328 0.002 0.000 1.090 436 H CA 1.519 57.555 56.048 -0.021 0.000 1.332 436 H CB -0.333 29.527 29.762 0.163 0.000 1.386 436 H HN 0.485 nan 8.280 nan 0.000 0.516 437 G N 0.012 108.938 108.800 0.209 0.000 2.418 437 G HA2 -0.259 3.704 3.960 0.004 0.000 0.217 437 G HA3 -0.259 3.704 3.960 0.004 0.000 0.217 437 G C 1.619 176.697 174.900 0.296 0.000 1.158 437 G CA 0.972 46.215 45.100 0.239 0.000 0.771 437 G HN 0.290 nan 8.290 nan 0.000 0.545 438 M N -0.483 119.221 119.600 0.174 0.000 2.117 438 M HA 0.030 4.512 4.480 0.004 0.000 0.262 438 M C 2.320 178.672 176.300 0.086 0.000 1.065 438 M CA 1.293 56.638 55.300 0.074 0.000 1.114 438 M CB -0.430 31.972 32.600 -0.331 0.000 1.361 438 M HN 0.306 nan 8.290 nan 0.000 0.408 439 F N 1.348 121.102 119.950 -0.328 0.000 2.095 439 F HA -0.294 4.235 4.527 0.004 0.000 0.298 439 F C 2.129 177.836 175.800 -0.155 0.000 1.104 439 F CA 2.034 59.778 58.000 -0.427 0.000 1.232 439 F CB -0.271 38.108 39.000 -1.037 0.000 0.987 439 F HN 0.164 nan 8.300 nan 0.000 0.475 440 N N -0.449 118.128 118.700 -0.206 0.000 2.069 440 N HA -0.265 4.478 4.740 0.004 0.000 0.191 440 N C 1.812 177.180 175.510 -0.236 0.000 1.031 440 N CA 2.101 54.981 53.050 -0.283 0.000 0.852 440 N CB -0.752 37.642 38.487 -0.155 0.000 1.018 440 N HN 0.472 nan 8.380 nan 0.000 0.423 441 Y N 0.377 120.645 120.300 -0.054 0.000 2.165 441 Y HA -0.080 4.473 4.550 0.004 0.000 0.286 441 Y C 2.148 178.014 175.900 -0.057 0.000 1.155 441 Y CA 1.174 59.255 58.100 -0.033 0.000 1.164 441 Y CB -0.108 38.426 38.460 0.123 0.000 0.978 441 Y HN 0.137 nan 8.280 nan 0.000 0.513 442 I N -1.667 118.988 120.570 0.141 0.000 2.315 442 I HA -0.337 3.835 4.170 0.004 0.000 0.248 442 I C 2.273 178.326 176.117 -0.107 0.000 1.117 442 I CA 0.783 62.104 61.300 0.035 0.000 1.404 442 I CB -0.480 37.535 38.000 0.025 0.000 1.071 442 I HN 0.309 nan 8.210 nan 0.000 0.419 443 C N 0.866 119.982 119.300 -0.305 0.000 2.429 443 C HA -0.138 4.324 4.460 0.004 0.000 0.277 443 C C 2.614 177.509 174.990 -0.158 0.000 1.262 443 C CA 0.878 59.709 59.018 -0.312 0.000 1.733 443 C CB -1.378 26.046 27.740 -0.527 0.000 2.010 443 C HN 0.552 nan 8.230 nan 0.000 0.483 444 N N -0.174 118.421 118.700 -0.176 0.000 2.223 444 N HA -0.135 4.607 4.740 0.004 0.000 0.185 444 N C 1.434 176.876 175.510 -0.113 0.000 1.016 444 N CA 1.359 54.304 53.050 -0.175 0.000 0.863 444 N CB -0.784 37.525 38.487 -0.297 0.000 0.983 444 N HN 0.774 nan 8.380 nan 0.000 0.429 445 H N 0.275 119.237 119.070 -0.180 0.000 2.326 445 H HA 0.015 4.573 4.556 0.004 0.000 0.301 445 H C 1.838 177.221 175.328 0.091 0.000 1.081 445 H CA 1.354 57.380 56.048 -0.036 0.000 1.334 445 H CB 0.128 29.913 29.762 0.038 0.000 1.385 445 H HN -0.117 nan 8.280 nan 0.000 0.504 446 V N 1.098 121.173 119.914 0.268 0.000 2.332 446 V HA -0.267 3.855 4.120 0.004 0.000 0.248 446 V C 2.499 178.679 176.094 0.143 0.000 1.055 446 V CA 2.293 64.701 62.300 0.180 0.000 1.038 446 V CB -0.530 31.314 31.823 0.035 0.000 0.651 446 V HN 0.421 nan 8.190 nan 0.000 0.450 447 K N -1.012 119.441 120.400 0.089 0.000 2.025 447 K HA -0.218 4.104 4.320 0.004 0.000 0.207 447 K C 2.272 178.922 176.600 0.084 0.000 1.049 447 K CA 1.745 58.068 56.287 0.060 0.000 0.933 447 K CB -0.340 32.172 32.500 0.021 0.000 0.714 447 K HN 0.512 nan 8.250 nan 0.000 0.438 448 Y N 0.792 121.109 120.300 0.028 0.000 2.145 448 Y HA -0.227 4.325 4.550 0.004 0.000 0.286 448 Y C 1.960 177.928 175.900 0.113 0.000 1.145 448 Y CA 1.885 60.027 58.100 0.071 0.000 1.148 448 Y CB -0.438 38.083 38.460 0.102 0.000 0.981 448 Y HN 0.150 nan 8.280 nan 0.000 0.507 449 A N -0.932 122.011 122.820 0.205 0.000 1.930 449 A HA -0.129 4.193 4.320 0.004 0.000 0.217 449 A C 2.193 179.822 177.584 0.076 0.000 1.175 449 A CA 2.043 54.171 52.037 0.152 0.000 0.627 449 A CB -1.221 17.970 19.000 0.318 0.000 0.815 449 A HN 0.517 nan 8.150 nan 0.000 0.443 450 T N -0.114 114.489 114.554 0.081 0.000 2.777 450 T HA -0.107 4.245 4.350 0.004 0.000 0.266 450 T C 1.088 175.789 174.700 0.003 0.000 1.040 450 T CA 1.215 63.354 62.100 0.065 0.000 1.141 450 T CB -0.425 68.483 68.868 0.066 0.000 0.868 450 T HN 0.647 nan 8.240 nan 0.000 0.444 451 N N 1.282 119.951 118.700 -0.052 0.000 2.707 451 N HA -0.235 4.507 4.740 0.004 0.000 0.253 451 N C -0.229 175.251 175.510 -0.049 0.000 0.998 451 N CA 0.700 53.696 53.050 -0.089 0.000 0.751 451 N CB -1.500 36.891 38.487 -0.160 0.000 0.920 451 N HN 0.561 nan 8.380 nan 0.000 0.539 452 K N -2.420 117.964 120.400 -0.026 0.000 3.020 452 K HA -0.245 4.078 4.320 0.004 0.000 0.266 452 K C 1.051 177.635 176.600 -0.025 0.000 1.067 452 K CA 1.035 57.309 56.287 -0.022 0.000 0.780 452 K CB -1.707 30.777 32.500 -0.027 0.000 1.220 452 K HN 0.932 nan 8.250 nan 0.000 0.483 453 G N 0.491 109.282 108.800 -0.014 0.000 2.253 453 G HA2 -0.298 3.664 3.960 0.004 0.000 0.209 453 G HA3 -0.298 3.664 3.960 0.004 0.000 0.209 453 G C -0.134 174.754 174.900 -0.020 0.000 0.997 453 G CA 0.078 45.170 45.100 -0.014 0.000 0.640 453 G HN 0.446 nan 8.290 nan 0.000 0.496 454 N N 1.188 119.865 118.700 -0.040 0.000 3.229 454 N HA 0.444 5.187 4.740 0.004 0.000 0.275 454 N C 0.217 175.696 175.510 -0.051 0.000 1.225 454 N CA -0.677 52.331 53.050 -0.069 0.000 1.119 454 N CB -0.092 38.350 38.487 -0.075 0.000 1.392 454 N HN 0.148 nan 8.380 nan 0.000 0.520 455 L N 2.213 123.437 121.223 0.000 0.000 2.559 455 L HA 0.012 4.354 4.340 0.004 0.000 0.282 455 L C 0.659 177.638 176.870 0.181 0.000 1.232 455 L CA 1.107 56.019 54.840 0.121 0.000 0.885 455 L CB 0.209 42.441 42.059 0.288 0.000 1.131 455 L HN 0.371 nan 8.230 nan 0.000 0.498 456 R N 1.209 121.823 120.500 0.190 0.000 2.561 456 R HA 0.428 4.770 4.340 0.004 0.000 0.297 456 R C -0.444 176.030 176.300 0.290 0.000 0.969 456 R CA -0.662 55.576 56.100 0.231 0.000 0.879 456 R CB 1.758 32.052 30.300 -0.010 0.000 1.178 456 R HN 0.748 nan 8.270 nan 0.000 0.445 457 S N 1.573 117.461 115.700 0.313 0.000 2.560 457 S HA 0.563 5.036 4.470 0.004 0.000 0.284 457 S C 0.018 174.681 174.600 0.105 0.000 1.327 457 S CA -0.397 57.878 58.200 0.125 0.000 1.055 457 S CB 1.353 64.592 63.200 0.065 0.000 0.868 457 S HN 0.728 nan 8.310 nan 0.000 0.506 458 A N 2.564 125.395 122.820 0.017 0.000 2.610 458 A HA 0.819 5.141 4.320 0.004 0.000 0.291 458 A C -1.156 176.414 177.584 -0.023 0.000 1.086 458 A CA -0.853 51.120 52.037 -0.107 0.000 0.677 458 A CB 1.178 20.063 19.000 -0.193 0.000 1.278 458 A HN 1.359 nan 8.150 nan 0.000 0.414 459 I N 0.115 120.654 120.570 -0.052 0.000 2.752 459 I HA 0.638 4.810 4.170 0.004 0.000 0.295 459 I C -1.282 174.914 176.117 0.133 0.000 1.219 459 I CA -0.092 61.312 61.300 0.174 0.000 1.030 459 I CB 2.407 40.475 38.000 0.113 0.000 1.259 459 I HN 0.610 nan 8.210 nan 0.000 0.423 460 T N 7.759 122.441 114.554 0.215 0.000 2.792 460 T HA 0.586 4.938 4.350 0.004 0.000 0.280 460 T C -0.430 174.096 174.700 -0.291 0.000 0.990 460 T CA -0.247 61.840 62.100 -0.022 0.000 0.960 460 T CB 1.011 69.876 68.868 -0.005 0.000 0.939 460 T HN 0.308 nan 8.240 nan 0.000 0.439 461 I N 4.081 124.391 120.570 -0.433 0.000 2.354 461 I HA 0.404 4.577 4.170 0.004 0.000 0.286 461 I C -0.491 175.322 176.117 -0.507 0.000 1.007 461 I CA -0.683 60.374 61.300 -0.405 0.000 1.167 461 I CB 0.689 38.422 38.000 -0.444 0.000 1.320 461 I HN 0.462 nan 8.210 nan 0.000 0.458 462 F N 6.502 126.375 119.950 -0.128 0.000 2.368 462 F HA 0.424 4.954 4.527 0.004 0.000 0.308 462 F C -1.837 173.820 175.800 -0.240 0.000 1.198 462 F CA -2.281 55.554 58.000 -0.274 0.000 1.130 462 F CB -0.199 38.663 39.000 -0.231 0.000 1.300 462 F HN 0.220 nan 8.300 nan 0.000 0.537 463 P HA -0.036 nan 4.420 nan 0.000 0.264 463 P C -0.965 176.254 177.300 -0.136 0.000 1.179 463 P CA -0.014 62.897 63.100 -0.315 0.000 0.763 463 P CB 0.200 31.520 31.700 -0.632 0.000 0.806 464 Q N 3.131 122.812 119.800 -0.198 0.000 2.492 464 Q HA 0.140 4.482 4.340 0.004 0.000 0.238 464 Q C 0.187 176.051 176.000 -0.228 0.000 1.045 464 Q CA -0.582 54.915 55.803 -0.509 0.000 0.934 464 Q CB 0.760 28.924 28.738 -0.955 0.000 1.276 464 Q HN 0.338 nan 8.270 nan 0.000 0.521 465 R N 0.330 120.693 120.500 -0.228 0.000 2.643 465 R HA 0.044 4.386 4.340 0.004 0.000 0.270 465 R C 0.148 176.385 176.300 -0.105 0.000 1.061 465 R CA 0.936 56.984 56.100 -0.086 0.000 1.107 465 R CB 0.600 30.848 30.300 -0.086 0.000 0.999 465 R HN 0.986 nan 8.270 nan 0.000 0.460 466 T N -0.994 113.538 114.554 -0.037 0.000 3.518 466 T HA 0.011 4.363 4.350 0.004 0.000 0.211 466 T C 0.891 175.565 174.700 -0.043 0.000 0.940 466 T CA 0.246 62.309 62.100 -0.062 0.000 1.307 466 T CB -0.262 68.563 68.868 -0.072 0.000 1.392 466 T HN 0.716 nan 8.240 nan 0.000 0.382 467 D N 0.917 121.310 120.400 -0.011 0.000 2.369 467 D HA 0.308 4.950 4.640 0.004 0.000 0.211 467 D C 1.617 177.947 176.300 0.050 0.000 1.077 467 D CA 0.628 54.636 54.000 0.013 0.000 0.842 467 D CB -0.288 40.520 40.800 0.014 0.000 0.947 467 D HN 0.934 nan 8.370 nan 0.000 0.509 468 G N 0.892 109.730 108.800 0.062 0.000 2.179 468 G HA2 -0.354 3.608 3.960 0.004 0.000 0.260 468 G HA3 -0.354 3.608 3.960 0.004 0.000 0.260 468 G C 0.975 175.917 174.900 0.070 0.000 0.977 468 G CA 0.493 45.623 45.100 0.050 0.000 0.641 468 G HN 0.468 nan 8.290 nan 0.000 0.533 469 K N -0.676 119.813 120.400 0.148 0.000 2.374 469 K HA 0.265 4.587 4.320 0.004 0.000 0.202 469 K C 0.612 177.163 176.600 -0.082 0.000 1.040 469 K CA 0.231 56.564 56.287 0.076 0.000 1.085 469 K CB 0.424 32.992 32.500 0.112 0.000 0.873 469 K HN 0.471 nan 8.250 nan 0.000 0.539 470 H N 0.259 119.333 119.070 0.006 0.000 2.575 470 H HA 0.190 4.748 4.556 0.004 0.000 0.256 470 H C -0.956 174.376 175.328 0.006 0.000 1.162 470 H CA -0.890 55.156 56.048 -0.005 0.000 0.969 470 H CB 0.112 29.889 29.762 0.026 0.000 1.796 470 H HN -0.007 nan 8.280 nan 0.000 0.607 471 D N 0.327 120.776 120.400 0.081 0.000 2.423 471 D HA 0.011 4.654 4.640 0.004 0.000 0.238 471 D C -0.106 176.218 176.300 0.040 0.000 1.142 471 D CA 0.569 54.635 54.000 0.111 0.000 0.884 471 D CB 0.532 41.370 40.800 0.064 0.000 1.199 471 D HN 0.092 nan 8.370 nan 0.000 0.438 472 F N 1.900 121.870 119.950 0.032 0.000 2.420 472 F HA 0.448 4.978 4.527 0.004 0.000 0.342 472 F C 0.794 176.608 175.800 0.024 0.000 1.113 472 F CA -0.430 57.575 58.000 0.008 0.000 1.059 472 F CB 1.041 40.050 39.000 0.016 0.000 1.128 472 F HN -0.131 nan 8.300 nan 0.000 0.475 473 R N 1.863 122.455 120.500 0.153 0.000 2.668 473 R HA 0.552 4.895 4.340 0.004 0.000 0.272 473 R C -1.785 174.640 176.300 0.209 0.000 1.019 473 R CA -0.963 55.236 56.100 0.166 0.000 0.894 473 R CB 2.060 32.439 30.300 0.132 0.000 1.228 473 R HN 0.357 nan 8.270 nan 0.000 0.460 474 V N 2.729 122.751 119.914 0.179 0.000 2.328 474 V HA 0.169 4.291 4.120 0.004 0.000 0.278 474 V C 0.302 176.554 176.094 0.262 0.000 1.021 474 V CA -0.490 61.917 62.300 0.179 0.000 0.838 474 V CB 1.193 33.069 31.823 0.088 0.000 0.999 474 V HN 0.734 nan 8.190 nan 0.000 0.447 475 W N 2.325 123.656 121.300 0.050 0.000 2.425 475 W HA 0.005 4.668 4.660 0.004 0.000 0.277 475 W C 1.049 177.543 176.519 -0.042 0.000 1.231 475 W CA -0.247 57.198 57.345 0.168 0.000 1.248 475 W CB -0.666 29.039 29.460 0.408 0.000 1.117 475 W HN 0.521 nan 8.180 nan 0.000 0.568 476 N N -0.047 118.602 118.700 -0.085 0.000 2.479 476 N HA 0.010 4.752 4.740 0.004 0.000 0.257 476 N C 1.329 176.624 175.510 -0.359 0.000 1.232 476 N CA 0.883 53.540 53.050 -0.655 0.000 0.920 476 N CB 0.671 38.934 38.487 -0.373 0.000 1.105 476 N HN -0.103 nan 8.380 nan 0.000 0.444 477 S N 0.392 115.863 115.700 -0.382 0.000 2.446 477 S HA 0.006 4.478 4.470 0.004 0.000 0.225 477 S C 0.292 174.783 174.600 -0.181 0.000 1.016 477 S CA 0.534 58.621 58.200 -0.189 0.000 0.943 477 S CB 0.083 63.221 63.200 -0.103 0.000 0.786 477 S HN 0.641 nan 8.310 nan 0.000 0.508 478 Q N -0.557 119.115 119.800 -0.214 0.000 2.389 478 Q HA 0.503 4.846 4.340 0.004 0.000 0.277 478 Q C 0.192 176.045 176.000 -0.244 0.000 1.082 478 Q CA -0.519 55.156 55.803 -0.213 0.000 0.810 478 Q CB 2.076 30.729 28.738 -0.141 0.000 1.374 478 Q HN 0.106 nan 8.270 nan 0.000 0.422 479 L N 0.745 121.824 121.223 -0.240 0.000 2.042 479 L HA -0.049 4.294 4.340 0.004 0.000 0.210 479 L C 0.589 177.306 176.870 -0.255 0.000 1.076 479 L CA 1.427 56.141 54.840 -0.211 0.000 0.749 479 L CB -0.087 41.846 42.059 -0.211 0.000 0.893 479 L HN 0.498 nan 8.230 nan 0.000 0.432 480 I N -0.447 119.893 120.570 -0.384 0.000 2.406 480 I HA 0.389 4.561 4.170 0.004 0.000 0.290 480 I C -0.193 175.319 176.117 -1.007 0.000 0.999 480 I CA -0.395 60.527 61.300 -0.629 0.000 1.124 480 I CB 1.747 39.335 38.000 -0.686 0.000 1.289 480 I HN 0.090 nan 8.210 nan 0.000 0.441 481 R N 4.190 124.192 120.500 -0.829 0.000 2.690 481 R HA 0.418 4.760 4.340 0.004 0.000 0.269 481 R C -1.826 174.207 176.300 -0.445 0.000 1.037 481 R CA -0.941 54.752 56.100 -0.678 0.000 0.877 481 R CB 2.423 32.569 30.300 -0.257 0.000 1.255 481 R HN 0.430 nan 8.270 nan 0.000 0.467 482 Y N 0.483 120.775 120.300 -0.012 0.000 2.310 482 Y HA 0.472 5.025 4.550 0.004 0.000 0.326 482 Y C 0.907 176.845 175.900 0.064 0.000 1.151 482 Y CA -0.688 57.462 58.100 0.084 0.000 1.195 482 Y CB 1.535 40.132 38.460 0.228 0.000 1.210 482 Y HN 0.621 nan 8.280 nan 0.000 0.483 483 A N 1.833 124.770 122.820 0.195 0.000 2.406 483 A HA 0.575 4.898 4.320 0.004 0.000 0.243 483 A C 0.448 177.883 177.584 -0.248 0.000 1.082 483 A CA 0.309 52.300 52.037 -0.077 0.000 0.786 483 A CB -0.183 18.744 19.000 -0.122 0.000 1.029 483 A HN 0.890 nan 8.150 nan 0.000 0.495 484 G N -0.619 107.925 108.800 -0.428 0.000 2.617 484 G HA2 0.591 4.554 3.960 0.004 0.000 0.306 484 G HA3 0.591 4.554 3.960 0.004 0.000 0.306 484 G C -1.465 173.173 174.900 -0.435 0.000 1.360 484 G CA -0.322 44.582 45.100 -0.328 0.000 0.983 484 G HN 0.555 nan 8.290 nan 0.000 0.496 485 Y N 0.750 121.060 120.300 0.016 0.000 2.346 485 Y HA 0.491 5.043 4.550 0.004 0.000 0.332 485 Y C 0.260 176.153 175.900 -0.012 0.000 0.985 485 Y CA -1.201 56.904 58.100 0.008 0.000 1.112 485 Y CB 2.575 41.038 38.460 0.005 0.000 1.170 485 Y HN 0.419 nan 8.280 nan 0.000 0.447 486 K N 3.404 123.882 120.400 0.131 0.000 2.349 486 K HA 0.207 4.530 4.320 0.004 0.000 0.288 486 K C -0.428 176.207 176.600 0.058 0.000 1.058 486 K CA -0.189 56.138 56.287 0.066 0.000 0.953 486 K CB 0.480 33.005 32.500 0.041 0.000 0.997 486 K HN 0.506 nan 8.250 nan 0.000 0.477 487 Q N 4.969 124.791 119.800 0.036 0.000 2.227 487 Q HA 0.204 4.546 4.340 0.004 0.000 0.245 487 Q C -1.652 174.351 176.000 0.005 0.000 0.926 487 Q CA -1.943 53.868 55.803 0.014 0.000 0.895 487 Q CB 0.730 29.471 28.738 0.005 0.000 1.230 487 Q HN 0.502 nan 8.270 nan 0.000 0.450 488 P HA -0.156 nan 4.420 nan 0.000 0.222 488 P C 0.381 177.678 177.300 -0.005 0.000 1.147 488 P CA 1.189 64.286 63.100 -0.006 0.000 0.790 488 P CB 0.243 31.935 31.700 -0.013 0.000 0.780 489 D N -1.088 119.308 120.400 -0.006 0.000 2.349 489 D HA 0.066 4.709 4.640 0.004 0.000 0.224 489 D C 1.471 177.770 176.300 -0.001 0.000 1.029 489 D CA 0.599 54.596 54.000 -0.005 0.000 0.879 489 D CB -0.847 39.949 40.800 -0.007 0.000 0.906 489 D HN 0.268 nan 8.370 nan 0.000 0.528 490 G N -0.045 108.756 108.800 0.002 0.000 2.195 490 G HA2 -0.290 3.672 3.960 0.004 0.000 0.246 490 G HA3 -0.290 3.672 3.960 0.004 0.000 0.246 490 G C 0.477 175.381 174.900 0.006 0.000 0.984 490 G CA 0.466 45.569 45.100 0.005 0.000 0.633 490 G HN 0.829 nan 8.290 nan 0.000 0.525 491 S N -0.570 115.132 115.700 0.004 0.000 2.655 491 S HA 0.764 5.236 4.470 0.004 0.000 0.265 491 S C -0.033 174.572 174.600 0.007 0.000 1.240 491 S CA 0.585 58.787 58.200 0.003 0.000 0.986 491 S CB 2.013 65.213 63.200 0.000 0.000 0.985 491 S HN 0.679 nan 8.310 nan 0.000 0.562 492 T N 1.516 116.069 114.554 -0.001 0.000 2.848 492 T HA 0.514 4.866 4.350 0.004 0.000 0.285 492 T C -1.149 173.546 174.700 -0.007 0.000 0.995 492 T CA -0.523 61.578 62.100 0.002 0.000 0.970 492 T CB 1.214 70.068 68.868 -0.025 0.000 0.976 492 T HN 0.614 nan 8.240 nan 0.000 0.441 493 L N 3.528 124.781 121.223 0.050 0.000 2.282 493 L HA 0.779 5.121 4.340 0.004 0.000 0.288 493 L C 0.621 177.527 176.870 0.059 0.000 1.033 493 L CA 1.114 55.993 54.840 0.065 0.000 0.807 493 L CB -0.033 42.102 42.059 0.128 0.000 1.209 493 L HN 1.006 nan 8.230 nan 0.000 0.423 494 G N 4.019 112.765 108.800 -0.091 0.000 2.527 494 G HA2 -0.212 3.751 3.960 0.004 0.000 0.227 494 G HA3 -0.212 3.751 3.960 0.004 0.000 0.227 494 G C -0.815 173.781 174.900 -0.506 0.000 1.291 494 G CA -0.064 44.926 45.100 -0.184 0.000 0.904 494 G HN 0.844 nan 8.290 nan 0.000 0.577 495 D N 1.502 121.736 120.400 -0.277 0.000 2.339 495 D HA 0.511 5.153 4.640 0.004 0.000 0.241 495 D C -0.892 175.343 176.300 -0.108 0.000 1.183 495 D CA -1.850 52.004 54.000 -0.243 0.000 0.859 495 D CB 1.322 42.304 40.800 0.304 0.000 1.067 495 D HN -0.005 nan 8.370 nan 0.000 0.484 496 P HA -0.110 nan 4.420 nan 0.000 0.219 496 P C 0.952 178.265 177.300 0.021 0.000 1.146 496 P CA 0.995 64.068 63.100 -0.046 0.000 0.808 496 P CB 0.257 31.932 31.700 -0.043 0.000 0.779 497 A N -0.279 122.582 122.820 0.068 0.000 2.019 497 A HA -0.158 4.164 4.320 0.004 0.000 0.219 497 A C 1.680 179.330 177.584 0.109 0.000 1.164 497 A CA 1.508 53.608 52.037 0.106 0.000 0.644 497 A CB -0.939 18.155 19.000 0.157 0.000 0.805 497 A HN 0.179 nan 8.150 nan 0.000 0.449 498 N N -0.396 118.363 118.700 0.099 0.000 2.238 498 N HA 0.138 4.881 4.740 0.004 0.000 0.222 498 N C 1.096 176.640 175.510 0.056 0.000 1.133 498 N CA 0.205 53.322 53.050 0.111 0.000 0.854 498 N CB 0.645 39.212 38.487 0.134 0.000 1.041 498 N HN 0.212 nan 8.380 nan 0.000 0.510 499 V N 1.243 121.167 119.914 0.015 0.000 2.287 499 V HA -0.287 3.836 4.120 0.004 0.000 0.248 499 V C 2.677 178.751 176.094 -0.033 0.000 1.053 499 V CA 1.917 64.203 62.300 -0.023 0.000 1.027 499 V CB -0.379 31.440 31.823 -0.006 0.000 0.646 499 V HN 0.366 nan 8.190 nan 0.000 0.447 500 Q N -0.773 119.015 119.800 -0.020 0.000 2.050 500 Q HA -0.259 4.083 4.340 0.004 0.000 0.202 500 Q C 2.139 177.999 176.000 -0.234 0.000 0.980 500 Q CA 2.326 58.065 55.803 -0.107 0.000 0.840 500 Q CB -0.311 28.385 28.738 -0.071 0.000 0.898 500 Q HN 0.602 nan 8.270 nan 0.000 0.424 501 F N 0.867 120.628 119.950 -0.315 0.000 2.171 501 F HA -0.140 4.389 4.527 0.004 0.000 0.300 501 F C 2.016 177.701 175.800 -0.193 0.000 1.090 501 F CA 1.893 59.683 58.000 -0.350 0.000 1.293 501 F CB -0.537 38.358 39.000 -0.174 0.000 1.013 501 F HN 0.035 nan 8.300 nan 0.000 0.486 502 T N 0.158 114.582 114.554 -0.217 0.000 2.746 502 T HA -0.196 4.156 4.350 0.004 0.000 0.267 502 T C 1.732 176.350 174.700 -0.137 0.000 1.039 502 T CA 1.810 63.787 62.100 -0.204 0.000 1.142 502 T CB -0.313 68.471 68.868 -0.139 0.000 0.866 502 T HN 0.382 nan 8.240 nan 0.000 0.444 503 E N 0.553 120.678 120.200 -0.126 0.000 2.085 503 E HA -0.077 4.275 4.350 0.004 0.000 0.194 503 E C 2.160 178.674 176.600 -0.142 0.000 0.994 503 E CA 0.951 57.299 56.400 -0.086 0.000 0.801 503 E CB -0.280 29.371 29.700 -0.081 0.000 0.743 503 E HN 0.486 nan 8.360 nan 0.000 0.453 504 I N 0.626 121.039 120.570 -0.261 0.000 2.226 504 I HA -0.321 3.851 4.170 0.004 0.000 0.245 504 I C 2.427 178.404 176.117 -0.234 0.000 1.100 504 I CA 0.651 61.809 61.300 -0.236 0.000 1.374 504 I CB -0.341 37.498 38.000 -0.268 0.000 1.057 504 I HN 0.271 nan 8.210 nan 0.000 0.413 505 C N 0.914 119.983 119.300 -0.385 0.000 2.413 505 C HA -0.162 4.300 4.460 0.004 0.000 0.276 505 C C 2.753 177.756 174.990 0.023 0.000 1.236 505 C CA 0.680 59.534 59.018 -0.273 0.000 1.735 505 C CB -0.832 26.642 27.740 -0.442 0.000 2.031 505 C HN 0.428 nan 8.230 nan 0.000 0.474 506 I N 0.467 121.101 120.570 0.107 0.000 2.208 506 I HA -0.298 3.874 4.170 0.004 0.000 0.245 506 I C 2.770 178.894 176.117 0.011 0.000 1.097 506 I CA 1.828 63.199 61.300 0.117 0.000 1.363 506 I CB -0.675 37.380 38.000 0.091 0.000 1.051 506 I HN 0.490 nan 8.210 nan 0.000 0.413 507 Q N 0.488 120.265 119.800 -0.038 0.000 2.124 507 Q HA -0.234 4.109 4.340 0.004 0.000 0.202 507 Q C 1.991 177.942 176.000 -0.082 0.000 0.977 507 Q CA 1.192 56.951 55.803 -0.074 0.000 0.850 507 Q CB 0.111 28.786 28.738 -0.105 0.000 0.901 507 Q HN 0.443 nan 8.270 nan 0.000 0.429 508 Q N -1.090 118.666 119.800 -0.073 0.000 2.515 508 Q HA 0.038 4.381 4.340 0.004 0.000 0.212 508 Q C 1.022 176.990 176.000 -0.053 0.000 0.970 508 Q CA 1.084 56.843 55.803 -0.074 0.000 0.941 508 Q CB 0.847 29.532 28.738 -0.088 0.000 0.998 508 Q HN 0.629 nan 8.270 nan 0.000 0.518 509 G N -0.596 108.192 108.800 -0.020 0.000 2.205 509 G HA2 -0.200 3.762 3.960 0.004 0.000 0.180 509 G HA3 -0.200 3.762 3.960 0.004 0.000 0.180 509 G C -0.503 174.427 174.900 0.049 0.000 1.004 509 G CA -0.294 44.799 45.100 -0.012 0.000 0.670 509 G HN 0.277 nan 8.290 nan 0.000 0.496 510 W N 3.927 125.161 121.300 -0.110 0.000 2.308 510 W HA 0.598 5.261 4.660 0.004 0.000 0.324 510 W C 0.148 176.635 176.519 -0.054 0.000 1.387 510 W CA -0.616 56.678 57.345 -0.086 0.000 1.250 510 W CB 0.693 30.098 29.460 -0.091 0.000 1.257 510 W HN -0.102 nan 8.180 nan 0.000 0.554 511 K N 6.698 126.788 120.400 -0.516 0.000 2.219 511 K HA 0.355 4.678 4.320 0.004 0.000 0.280 511 K C -0.073 175.874 176.600 -1.087 0.000 1.104 511 K CA -0.204 55.739 56.287 -0.573 0.000 0.925 511 K CB 0.253 32.562 32.500 -0.318 0.000 1.261 511 K HN 0.509 nan 8.250 nan 0.000 0.445 512 A N 4.943 127.103 122.820 -1.099 0.000 2.409 512 A HA 0.237 4.559 4.320 0.004 0.000 0.267 512 A C -1.065 176.164 177.584 -0.591 0.000 1.127 512 A CA -0.933 50.377 52.037 -1.213 0.000 0.795 512 A CB 0.122 18.742 19.000 -0.633 0.000 1.061 512 A HN 0.409 nan 8.150 nan 0.000 0.502 513 P HA -0.024 nan 4.420 nan 0.000 0.245 513 P C -0.150 177.037 177.300 -0.189 0.000 1.212 513 P CA -0.116 62.871 63.100 -0.189 0.000 0.774 513 P CB -0.020 31.657 31.700 -0.039 0.000 0.999 514 R N -0.271 120.030 120.500 -0.331 0.000 3.158 514 R HA -0.125 4.217 4.340 0.004 0.000 0.244 514 R C 0.804 176.976 176.300 -0.212 0.000 0.900 514 R CA 0.355 56.065 56.100 -0.651 0.000 0.618 514 R CB -2.225 27.662 30.300 -0.689 0.000 1.061 514 R HN 0.368 nan 8.270 nan 0.000 0.471 515 G N -0.599 108.248 108.800 0.079 0.000 2.753 515 G HA2 0.373 4.336 3.960 0.004 0.000 0.285 515 G HA3 0.373 4.336 3.960 0.004 0.000 0.285 515 G C 0.239 175.238 174.900 0.164 0.000 1.344 515 G CA -0.630 44.535 45.100 0.109 0.000 1.050 515 G HN 0.254 nan 8.290 nan 0.000 0.532 516 R N -1.552 118.980 120.500 0.053 0.000 2.210 516 R HA 0.200 4.542 4.340 0.004 0.000 0.203 516 R C -0.233 175.742 176.300 -0.542 0.000 1.010 516 R CA 0.524 56.514 56.100 -0.183 0.000 1.008 516 R CB -0.028 30.129 30.300 -0.238 0.000 0.923 516 R HN 0.347 nan 8.270 nan 0.000 0.469 517 F N 1.155 121.118 119.950 0.022 0.000 2.627 517 F HA 0.282 4.811 4.527 0.004 0.000 0.344 517 F C -1.161 174.650 175.800 0.018 0.000 1.505 517 F CA -1.132 56.670 58.000 -0.329 0.000 1.111 517 F CB 0.983 39.577 39.000 -0.676 0.000 1.585 517 F HN -0.218 nan 8.300 nan 0.000 0.582 518 D N 1.762 122.393 120.400 0.384 0.000 2.280 518 D HA 0.229 4.871 4.640 0.004 0.000 0.243 518 D C 0.138 176.749 176.300 0.519 0.000 1.129 518 D CA -0.098 54.181 54.000 0.466 0.000 0.848 518 D CB 2.590 43.717 40.800 0.545 0.000 1.107 518 D HN -0.021 nan 8.370 nan 0.000 0.471 519 V N 3.645 123.813 119.914 0.423 0.000 2.485 519 V HA -0.002 4.120 4.120 0.004 0.000 0.287 519 V C 1.054 177.190 176.094 0.070 0.000 1.022 519 V CA -0.264 62.152 62.300 0.194 0.000 1.067 519 V CB 0.137 32.024 31.823 0.107 0.000 0.967 519 V HN 0.349 nan 8.190 nan 0.000 0.479 520 L N 8.320 129.487 121.223 -0.093 0.000 2.473 520 L HA 0.283 4.626 4.340 0.004 0.000 0.268 520 L C -1.676 174.986 176.870 -0.347 0.000 1.215 520 L CA -1.117 53.519 54.840 -0.340 0.000 0.823 520 L CB 0.443 42.416 42.059 -0.143 0.000 1.099 520 L HN 0.494 nan 8.230 nan 0.000 0.483 521 P HA 0.266 nan 4.420 nan 0.000 0.281 521 P C -1.117 176.116 177.300 -0.112 0.000 1.264 521 P CA -0.623 62.264 63.100 -0.356 0.000 0.824 521 P CB 1.051 32.390 31.700 -0.603 0.000 1.092 522 L N 1.129 122.370 121.223 0.030 0.000 2.371 522 L HA 0.305 4.647 4.340 0.004 0.000 0.272 522 L C 0.403 177.361 176.870 0.146 0.000 1.124 522 L CA -0.721 54.201 54.840 0.136 0.000 0.816 522 L CB 0.432 42.617 42.059 0.211 0.000 1.129 522 L HN 0.241 nan 8.230 nan 0.000 0.448 523 L N 5.300 126.641 121.223 0.197 0.000 2.353 523 L HA 0.495 4.837 4.340 0.004 0.000 0.270 523 L C -0.853 176.036 176.870 0.032 0.000 1.003 523 L CA -0.021 54.864 54.840 0.075 0.000 0.862 523 L CB 0.912 43.066 42.059 0.158 0.000 1.221 523 L HN 0.365 nan 8.230 nan 0.000 0.430 524 L N 4.142 125.371 121.223 0.010 0.000 2.322 524 L HA 0.594 4.936 4.340 0.004 0.000 0.281 524 L C -0.249 176.532 176.870 -0.147 0.000 1.014 524 L CA -0.518 54.310 54.840 -0.020 0.000 0.815 524 L CB 1.783 43.856 42.059 0.024 0.000 1.247 524 L HN 0.568 nan 8.230 nan 0.000 0.421 525 Q N 2.764 122.475 119.800 -0.148 0.000 2.333 525 Q HA 0.730 5.073 4.340 0.004 0.000 0.268 525 Q C -1.406 174.425 176.000 -0.282 0.000 1.007 525 Q CA -0.612 55.062 55.803 -0.215 0.000 0.810 525 Q CB 2.080 30.767 28.738 -0.085 0.000 1.264 525 Q HN 0.788 nan 8.270 nan 0.000 0.452 526 A N 4.210 126.786 122.820 -0.406 0.000 2.331 526 A HA 0.384 4.706 4.320 0.004 0.000 0.320 526 A C 0.088 177.108 177.584 -0.941 0.000 1.138 526 A CA -0.427 51.089 52.037 -0.868 0.000 0.790 526 A CB 0.770 19.532 19.000 -0.397 0.000 1.206 526 A HN 1.122 nan 8.150 nan 0.000 0.470 527 N N 1.017 118.742 118.700 -1.624 0.000 2.721 527 N HA -0.247 4.495 4.740 0.004 0.000 0.249 527 N C 0.998 176.313 175.510 -0.324 0.000 1.072 527 N CA 1.316 53.996 53.050 -0.616 0.000 0.710 527 N CB -0.629 37.715 38.487 -0.239 0.000 0.993 527 N HN 2.230 nan 8.380 nan 0.000 0.547 528 G N -1.209 107.401 108.800 -0.317 0.000 2.168 528 G HA2 -0.330 3.632 3.960 0.004 0.000 0.263 528 G HA3 -0.330 3.632 3.960 0.004 0.000 0.263 528 G C 0.211 175.036 174.900 -0.124 0.000 0.977 528 G CA 0.608 45.596 45.100 -0.187 0.000 0.659 528 G HN 0.600 nan 8.290 nan 0.000 0.533 529 N N 0.892 119.483 118.700 -0.182 0.000 2.347 529 N HA 0.287 5.029 4.740 0.004 0.000 0.253 529 N C -0.069 175.343 175.510 -0.164 0.000 1.274 529 N CA -0.277 52.703 53.050 -0.118 0.000 0.941 529 N CB 0.317 38.731 38.487 -0.121 0.000 1.200 529 N HN 0.153 nan 8.380 nan 0.000 0.514 530 D N 1.125 121.460 120.400 -0.109 0.000 2.399 530 D HA 0.147 4.789 4.640 0.004 0.000 0.241 530 D C -1.840 174.227 176.300 -0.388 0.000 1.133 530 D CA -0.589 53.257 54.000 -0.256 0.000 0.890 530 D CB 0.146 40.962 40.800 0.028 0.000 1.201 530 D HN 0.276 nan 8.370 nan 0.000 0.432 531 P HA 0.137 nan 4.420 nan 0.000 0.274 531 P C -0.713 176.368 177.300 -0.365 0.000 1.231 531 P CA -0.202 62.505 63.100 -0.654 0.000 0.790 531 P CB 1.132 32.019 31.700 -1.356 0.000 0.951 532 E N 0.808 120.851 120.200 -0.263 0.000 2.288 532 E HA 0.452 4.804 4.350 0.004 0.000 0.268 532 E C -0.572 175.784 176.600 -0.407 0.000 0.885 532 E CA -0.981 55.235 56.400 -0.308 0.000 0.767 532 E CB 1.782 31.313 29.700 -0.283 0.000 1.220 532 E HN 0.360 nan 8.360 nan 0.000 0.427 533 L N 2.646 123.527 121.223 -0.570 0.000 2.350 533 L HA 0.478 4.821 4.340 0.004 0.000 0.275 533 L C -0.903 175.407 176.870 -0.932 0.000 1.099 533 L CA -0.183 54.356 54.840 -0.502 0.000 0.808 533 L CB 0.282 42.155 42.059 -0.310 0.000 1.149 533 L HN 0.454 nan 8.230 nan 0.000 0.442 534 F N 0.747 120.523 119.950 -0.291 0.000 2.608 534 F HA 0.331 4.861 4.527 0.004 0.000 0.309 534 F C -0.175 175.463 175.800 -0.270 0.000 1.103 534 F CA -0.664 57.052 58.000 -0.474 0.000 0.954 534 F CB 1.764 40.236 39.000 -0.879 0.000 1.267 534 F HN 0.335 nan 8.300 nan 0.000 0.444 535 Q N 3.526 123.299 119.800 -0.046 0.000 2.290 535 Q HA 0.527 4.870 4.340 0.004 0.000 0.259 535 Q C -0.745 175.406 176.000 0.252 0.000 0.941 535 Q CA -0.575 55.282 55.803 0.091 0.000 0.912 535 Q CB 1.259 30.062 28.738 0.108 0.000 1.244 535 Q HN 0.701 nan 8.270 nan 0.000 0.441 536 I N 6.334 127.065 120.570 0.268 0.000 2.618 536 I HA 0.089 4.262 4.170 0.004 0.000 0.284 536 I C -1.948 174.293 176.117 0.208 0.000 1.146 536 I CA -1.835 59.638 61.300 0.289 0.000 1.425 536 I CB 0.561 38.641 38.000 0.132 0.000 1.383 536 I HN 0.438 nan 8.210 nan 0.000 0.562 537 P HA 0.016 nan 4.420 nan 0.000 0.260 537 P C -2.001 175.359 177.300 0.101 0.000 1.185 537 P CA -0.702 62.485 63.100 0.144 0.000 0.763 537 P CB 0.153 31.921 31.700 0.114 0.000 0.776 538 P HA -0.241 nan 4.420 nan 0.000 0.217 538 P C 1.387 178.727 177.300 0.066 0.000 1.151 538 P CA 1.402 64.553 63.100 0.086 0.000 0.849 538 P CB -0.216 31.538 31.700 0.090 0.000 0.787 539 E N -0.701 119.534 120.200 0.059 0.000 2.333 539 E HA -0.150 4.202 4.350 0.004 0.000 0.198 539 E C 1.313 177.935 176.600 0.036 0.000 1.007 539 E CA 1.080 57.506 56.400 0.043 0.000 0.845 539 E CB -0.884 28.839 29.700 0.038 0.000 0.766 539 E HN 0.240 nan 8.360 nan 0.000 0.507 540 L N 0.843 122.090 121.223 0.039 0.000 2.585 540 L HA 0.122 4.464 4.340 0.004 0.000 0.226 540 L C 0.401 177.291 176.870 0.033 0.000 1.113 540 L CA 0.215 55.072 54.840 0.029 0.000 0.876 540 L CB 0.668 42.737 42.059 0.017 0.000 1.072 540 L HN -0.126 nan 8.230 nan 0.000 0.468 541 V N 1.508 121.446 119.914 0.040 0.000 2.304 541 V HA 0.223 4.345 4.120 0.004 0.000 0.269 541 V C -0.069 176.057 176.094 0.054 0.000 1.036 541 V CA -0.777 61.547 62.300 0.041 0.000 0.840 541 V CB 1.291 33.136 31.823 0.037 0.000 1.036 541 V HN -0.030 nan 8.190 nan 0.000 0.466 542 L N 5.928 127.186 121.223 0.058 0.000 2.319 542 L HA 0.477 4.820 4.340 0.004 0.000 0.280 542 L C 0.138 177.043 176.870 0.059 0.000 1.099 542 L CA 0.673 55.539 54.840 0.043 0.000 0.828 542 L CB 0.510 42.588 42.059 0.032 0.000 1.150 542 L HN 0.669 nan 8.230 nan 0.000 0.442 543 E N 3.274 123.491 120.200 0.028 0.000 2.277 543 E HA 0.619 4.972 4.350 0.004 0.000 0.266 543 E C -1.458 175.094 176.600 -0.079 0.000 0.901 543 E CA -0.992 55.427 56.400 0.032 0.000 0.782 543 E CB 2.548 32.303 29.700 0.092 0.000 1.228 543 E HN 0.357 nan 8.360 nan 0.000 0.424 544 V N 2.965 122.804 119.914 -0.125 0.000 2.407 544 V HA 0.311 4.433 4.120 0.004 0.000 0.291 544 V C -2.461 173.593 176.094 -0.066 0.000 1.018 544 V CA -2.105 60.063 62.300 -0.219 0.000 0.842 544 V CB 1.485 32.929 31.823 -0.632 0.000 0.996 544 V HN 0.536 nan 8.190 nan 0.000 0.426 545 P HA 0.269 nan 4.420 nan 0.000 0.276 545 P C -0.677 176.654 177.300 0.052 0.000 1.235 545 P CA -0.155 62.944 63.100 -0.002 0.000 0.772 545 P CB 0.413 32.111 31.700 -0.004 0.000 0.871 546 I N 4.843 125.489 120.570 0.127 0.000 2.325 546 I HA 0.346 4.518 4.170 0.004 0.000 0.291 546 I C 0.977 177.238 176.117 0.240 0.000 1.019 546 I CA -0.329 61.091 61.300 0.200 0.000 1.302 546 I CB 0.235 38.437 38.000 0.337 0.000 1.401 546 I HN 0.432 nan 8.210 nan 0.000 0.485 547 R N 5.102 125.677 120.500 0.125 0.000 2.808 547 R HA 0.495 4.837 4.340 0.004 0.000 0.272 547 R C -1.136 175.127 176.300 -0.061 0.000 0.995 547 R CA -0.713 55.465 56.100 0.131 0.000 0.917 547 R CB 2.026 32.422 30.300 0.160 0.000 1.217 547 R HN 0.564 nan 8.270 nan 0.000 0.471 548 H N 2.402 121.313 119.070 -0.264 0.000 2.463 548 H HA 0.284 4.842 4.556 0.004 0.000 0.332 548 H C -1.664 173.394 175.328 -0.451 0.000 1.127 548 H CA -1.993 53.771 56.048 -0.473 0.000 1.238 548 H CB 2.290 31.710 29.762 -0.570 0.000 1.478 548 H HN 0.361 nan 8.280 nan 0.000 0.499 549 P HA -0.035 nan 4.420 nan 0.000 0.230 549 P C 0.312 177.363 177.300 -0.415 0.000 1.158 549 P CA 1.073 63.584 63.100 -0.981 0.000 0.769 549 P CB 0.739 31.548 31.700 -1.485 0.000 0.807 550 K N -2.046 118.244 120.400 -0.183 0.000 2.443 550 K HA 0.173 4.496 4.320 0.004 0.000 0.200 550 K C 0.119 176.606 176.600 -0.187 0.000 1.278 550 K CA 0.024 56.173 56.287 -0.230 0.000 0.925 550 K CB 0.331 32.598 32.500 -0.388 0.000 1.225 550 K HN -0.032 nan 8.250 nan 0.000 0.514 551 F N 2.385 122.171 119.950 -0.273 0.000 2.390 551 F HA 0.174 4.703 4.527 0.004 0.000 0.361 551 F C 0.588 176.079 175.800 -0.516 0.000 1.124 551 F CA -1.256 56.343 58.000 -0.669 0.000 1.149 551 F CB 0.945 39.076 39.000 -1.449 0.000 1.160 551 F HN -0.045 nan 8.300 nan 0.000 0.501 552 D N 2.183 122.513 120.400 -0.116 0.000 2.317 552 D HA -0.126 4.516 4.640 0.004 0.000 0.211 552 D C 1.887 178.231 176.300 0.073 0.000 0.966 552 D CA 0.855 54.860 54.000 0.009 0.000 0.876 552 D CB -0.029 40.819 40.800 0.081 0.000 0.927 552 D HN 0.685 nan 8.370 nan 0.000 0.519 553 W N -0.358 121.048 121.300 0.176 0.000 2.800 553 W HA 0.069 4.732 4.660 0.004 0.000 0.249 553 W C 1.100 177.694 176.519 0.124 0.000 1.294 553 W CA -0.405 57.001 57.345 0.102 0.000 1.402 553 W CB -0.949 28.522 29.460 0.019 0.000 1.126 553 W HN -0.103 nan 8.180 nan 0.000 0.652 554 F N 3.935 123.793 119.950 -0.155 0.000 2.095 554 F HA -0.237 4.292 4.527 0.004 0.000 0.298 554 F C 2.729 178.600 175.800 0.118 0.000 1.104 554 F CA 3.109 61.091 58.000 -0.030 0.000 1.232 554 F CB -0.353 38.528 39.000 -0.198 0.000 0.987 554 F HN -0.140 nan 8.300 nan 0.000 0.475 555 K N -0.437 120.168 120.400 0.342 0.000 2.160 555 K HA -0.214 4.109 4.320 0.004 0.000 0.206 555 K C 1.303 178.005 176.600 0.171 0.000 1.047 555 K CA 1.987 58.423 56.287 0.247 0.000 0.930 555 K CB -0.779 31.826 32.500 0.175 0.000 0.720 555 K HN 0.253 nan 8.250 nan 0.000 0.450 556 D N 1.130 121.635 120.400 0.175 0.000 2.378 556 D HA -0.049 4.594 4.640 0.004 0.000 0.222 556 D C 1.652 178.008 176.300 0.093 0.000 0.980 556 D CA 0.652 54.733 54.000 0.134 0.000 0.907 556 D CB 0.077 40.971 40.800 0.156 0.000 0.899 556 D HN 0.322 nan 8.370 nan 0.000 0.527 557 L N -0.102 121.157 121.223 0.059 0.000 2.478 557 L HA 0.051 4.393 4.340 0.004 0.000 0.223 557 L C 1.559 178.454 176.870 0.042 0.000 1.140 557 L CA 0.367 55.201 54.840 -0.010 0.000 0.842 557 L CB -0.254 41.693 42.059 -0.187 0.000 0.953 557 L HN 0.068 nan 8.230 nan 0.000 0.452 558 G N 0.773 109.616 108.800 0.073 0.000 2.198 558 G HA2 -0.286 3.677 3.960 0.004 0.000 0.260 558 G HA3 -0.286 3.677 3.960 0.004 0.000 0.260 558 G C 0.150 175.092 174.900 0.070 0.000 1.025 558 G CA 0.008 45.164 45.100 0.094 0.000 0.769 558 G HN 0.256 nan 8.290 nan 0.000 0.507 559 L N -0.477 120.752 121.223 0.011 0.000 2.399 559 L HA 0.750 5.092 4.340 0.004 0.000 0.266 559 L C 0.712 177.476 176.870 -0.176 0.000 1.114 559 L CA -0.259 54.507 54.840 -0.123 0.000 0.804 559 L CB 1.375 43.372 42.059 -0.103 0.000 1.146 559 L HN 0.515 nan 8.230 nan 0.000 0.451 560 K N 0.940 121.107 120.400 -0.388 0.000 2.615 560 K HA 0.468 4.790 4.320 0.004 0.000 0.291 560 K C -2.004 174.651 176.600 0.093 0.000 1.017 560 K CA -1.085 55.113 56.287 -0.149 0.000 0.882 560 K CB 1.978 34.318 32.500 -0.268 0.000 1.522 560 K HN 0.582 nan 8.250 nan 0.000 0.412 561 W N 1.639 122.965 121.300 0.042 0.000 3.042 561 W HA 0.394 5.057 4.660 0.004 0.000 0.342 561 W C -1.290 175.359 176.519 0.217 0.000 1.240 561 W CA -0.883 56.575 57.345 0.189 0.000 1.166 561 W CB 1.719 31.159 29.460 -0.033 0.000 1.469 561 W HN 0.700 nan 8.180 nan 0.000 0.579 562 Y N 0.123 120.362 120.300 -0.101 0.000 2.307 562 Y HA 0.568 5.120 4.550 0.004 0.000 0.324 562 Y C 0.983 177.080 175.900 0.328 0.000 1.238 562 Y CA -0.022 58.081 58.100 0.004 0.000 1.280 562 Y CB 0.466 38.792 38.460 -0.225 0.000 1.248 562 Y HN 0.430 nan 8.280 nan 0.000 0.508 563 G N 1.592 110.611 108.800 0.365 0.000 2.623 563 G HA2 0.009 3.971 3.960 0.004 0.000 0.214 563 G HA3 0.009 3.971 3.960 0.004 0.000 0.214 563 G C -0.317 174.923 174.900 0.567 0.000 1.138 563 G CA 0.026 45.400 45.100 0.458 0.000 0.794 563 G HN 0.543 nan 8.290 nan 0.000 0.535 564 L N 2.436 123.957 121.223 0.496 0.000 2.277 564 L HA 0.495 4.838 4.340 0.004 0.000 0.284 564 L C -2.393 174.670 176.870 0.322 0.000 1.028 564 L CA -2.642 52.407 54.840 0.348 0.000 0.835 564 L CB 1.741 43.931 42.059 0.217 0.000 1.215 564 L HN -0.198 nan 8.230 nan 0.000 0.425 565 P HA 0.328 nan 4.420 nan 0.000 0.292 565 P C -1.302 175.907 177.300 -0.152 0.000 1.326 565 P CA -0.342 62.661 63.100 -0.161 0.000 0.787 565 P CB 1.464 32.608 31.700 -0.926 0.000 0.903 566 A N 4.692 127.424 122.820 -0.148 0.000 2.763 566 A HA 0.361 4.683 4.320 0.004 0.000 0.325 566 A C -0.064 177.268 177.584 -0.420 0.000 1.209 566 A CA -0.661 51.207 52.037 -0.280 0.000 0.764 566 A CB 0.389 19.246 19.000 -0.239 0.000 1.120 566 A HN 0.313 nan 8.150 nan 0.000 0.463 567 V N 2.479 121.996 119.914 -0.663 0.000 2.557 567 V HA 0.124 4.246 4.120 0.004 0.000 0.301 567 V C 1.313 176.964 176.094 -0.738 0.000 1.026 567 V CA 1.620 63.486 62.300 -0.723 0.000 1.137 567 V CB 0.950 32.183 31.823 -0.984 0.000 0.917 567 V HN 1.089 nan 8.190 nan 0.000 0.484 568 S N 1.488 116.958 115.700 -0.383 0.000 2.847 568 S HA 0.075 4.548 4.470 0.004 0.000 0.254 568 S C 0.719 175.263 174.600 -0.094 0.000 1.039 568 S CA -0.039 58.028 58.200 -0.222 0.000 1.113 568 S CB -0.067 63.034 63.200 -0.165 0.000 1.092 568 S HN 0.820 nan 8.310 nan 0.000 0.620 569 N N 1.128 119.772 118.700 -0.093 0.000 2.204 569 N HA 0.318 5.060 4.740 0.004 0.000 0.219 569 N C 0.018 175.554 175.510 0.043 0.000 1.151 569 N CA -0.333 52.696 53.050 -0.035 0.000 0.867 569 N CB -0.224 38.219 38.487 -0.072 0.000 1.043 569 N HN 0.388 nan 8.380 nan 0.000 0.516 570 M N 0.320 119.983 119.600 0.106 0.000 2.494 570 M HA 0.369 4.851 4.480 0.004 0.000 0.300 570 M C -0.489 175.956 176.300 0.241 0.000 1.189 570 M CA -0.904 54.525 55.300 0.214 0.000 0.982 570 M CB 1.905 34.691 32.600 0.309 0.000 1.534 570 M HN 0.017 nan 8.290 nan 0.000 0.488 571 L N 2.144 123.501 121.223 0.223 0.000 2.313 571 L HA 0.518 4.860 4.340 0.004 0.000 0.283 571 L C -1.452 175.515 176.870 0.161 0.000 1.013 571 L CA -0.947 53.997 54.840 0.173 0.000 0.816 571 L CB 1.313 43.423 42.059 0.085 0.000 1.236 571 L HN 0.545 nan 8.230 nan 0.000 0.419 572 L N 5.127 126.434 121.223 0.140 0.000 2.265 572 L HA 0.434 4.776 4.340 0.004 0.000 0.289 572 L C -0.436 176.428 176.870 -0.010 0.000 1.033 572 L CA 0.257 55.046 54.840 -0.085 0.000 0.814 572 L CB 1.235 43.240 42.059 -0.090 0.000 1.203 572 L HN 0.663 nan 8.230 nan 0.000 0.423 573 E N 5.935 126.055 120.200 -0.133 0.000 2.133 573 E HA 0.493 4.846 4.350 0.004 0.000 0.274 573 E C -1.406 175.114 176.600 -0.133 0.000 0.930 573 E CA -0.486 55.862 56.400 -0.085 0.000 0.770 573 E CB 0.989 30.636 29.700 -0.089 0.000 1.104 573 E HN 0.701 nan 8.360 nan 0.000 0.403 574 I N 3.169 123.670 120.570 -0.115 0.000 2.512 574 I HA 0.280 4.453 4.170 0.004 0.000 0.287 574 I C 0.635 176.520 176.117 -0.388 0.000 1.069 574 I CA -0.759 60.347 61.300 -0.323 0.000 1.056 574 I CB 2.002 39.783 38.000 -0.366 0.000 1.229 574 I HN 0.856 nan 8.210 nan 0.000 0.429 575 G N 4.228 112.769 108.800 -0.433 0.000 2.390 575 G HA2 -0.112 3.851 3.960 0.004 0.000 0.299 575 G HA3 -0.112 3.851 3.960 0.004 0.000 0.299 575 G C 1.050 175.995 174.900 0.075 0.000 1.002 575 G CA 0.867 45.917 45.100 -0.084 0.000 0.979 575 G HN 1.555 nan 8.290 nan 0.000 0.513 576 G N -1.737 107.063 108.800 -0.001 0.000 2.320 576 G HA2 -0.268 3.695 3.960 0.004 0.000 0.242 576 G HA3 -0.268 3.695 3.960 0.004 0.000 0.242 576 G C 0.654 175.505 174.900 -0.083 0.000 1.033 576 G CA 0.470 45.571 45.100 0.000 0.000 0.620 576 G HN 1.341 nan 8.290 nan 0.000 0.517 577 L N 1.094 122.221 121.223 -0.160 0.000 2.439 577 L HA 0.461 4.804 4.340 0.004 0.000 0.269 577 L C 0.394 177.051 176.870 -0.355 0.000 1.179 577 L CA 0.088 54.722 54.840 -0.344 0.000 0.828 577 L CB 0.613 42.367 42.059 -0.508 0.000 1.106 577 L HN 0.241 nan 8.230 nan 0.000 0.467 578 E N 2.871 122.793 120.200 -0.464 0.000 2.145 578 E HA 0.320 4.672 4.350 0.004 0.000 0.262 578 E C -1.415 174.902 176.600 -0.472 0.000 0.883 578 E CA -0.353 55.850 56.400 -0.328 0.000 0.748 578 E CB 1.288 30.881 29.700 -0.178 0.000 1.140 578 E HN 0.278 nan 8.360 nan 0.000 0.417 579 F N 2.062 121.970 119.950 -0.069 0.000 2.303 579 F HA 0.081 4.610 4.527 0.004 0.000 0.368 579 F C 1.578 177.401 175.800 0.038 0.000 1.105 579 F CA -0.448 57.535 58.000 -0.028 0.000 1.153 579 F CB 0.965 39.931 39.000 -0.057 0.000 1.362 579 F HN 0.408 nan 8.300 nan 0.000 0.511 580 S N 1.239 117.027 115.700 0.146 0.000 2.515 580 S HA 0.215 4.687 4.470 0.004 0.000 0.231 580 S C 0.817 175.535 174.600 0.197 0.000 0.987 580 S CA 0.263 58.548 58.200 0.142 0.000 0.936 580 S CB 0.034 63.289 63.200 0.091 0.000 0.766 580 S HN 0.483 nan 8.310 nan 0.000 0.528 581 A N 0.997 123.987 122.820 0.283 0.000 2.409 581 A HA 0.583 4.905 4.320 0.004 0.000 0.300 581 A C -0.046 177.781 177.584 0.406 0.000 1.273 581 A CA -0.661 51.582 52.037 0.344 0.000 0.774 581 A CB 0.160 19.394 19.000 0.390 0.000 1.144 581 A HN 0.960 nan 8.150 nan 0.000 0.472 582 C N 0.736 120.227 119.300 0.318 0.000 3.246 582 C HA 0.460 4.923 4.460 0.004 0.000 0.204 582 C C -2.584 172.572 174.990 0.277 0.000 1.879 582 C CA -1.957 57.227 59.018 0.277 0.000 1.318 582 C CB -0.334 27.600 27.740 0.324 0.000 2.288 582 C HN 0.572 nan 8.230 nan 0.000 0.530 583 P HA 0.193 nan 4.420 nan 0.000 0.262 583 P C -0.595 176.758 177.300 0.088 0.000 1.182 583 P CA 1.194 64.289 63.100 -0.008 0.000 0.761 583 P CB 0.268 31.933 31.700 -0.058 0.000 0.795 584 F N 0.153 120.055 119.950 -0.081 0.000 2.588 584 F HA 0.749 5.278 4.527 0.004 0.000 0.310 584 F C -0.726 174.996 175.800 -0.132 0.000 1.082 584 F CA -1.243 56.713 58.000 -0.074 0.000 0.929 584 F CB 1.619 40.446 39.000 -0.288 0.000 1.254 584 F HN 0.370 nan 8.300 nan 0.000 0.455 585 S N 0.598 116.400 115.700 0.170 0.000 2.569 585 S HA 0.960 5.433 4.470 0.004 0.000 0.280 585 S C -0.625 173.944 174.600 -0.052 0.000 1.111 585 S CA -0.192 58.033 58.200 0.042 0.000 0.887 585 S CB 1.543 64.851 63.200 0.180 0.000 1.095 585 S HN 1.406 nan 8.310 nan 0.000 0.476 586 G N 0.095 108.808 108.800 -0.145 0.000 3.377 586 G HA2 0.753 4.715 3.960 0.004 0.000 0.182 586 G HA3 0.753 4.715 3.960 0.004 0.000 0.182 586 G C -1.530 173.358 174.900 -0.019 0.000 1.166 586 G CA -0.440 44.483 45.100 -0.294 0.000 0.771 586 G HN 1.082 nan 8.290 nan 0.000 0.701 587 W N -1.668 119.635 121.300 0.006 0.000 3.118 587 W HA 0.784 5.446 4.660 0.004 0.000 0.328 587 W C -1.580 174.940 176.519 0.001 0.000 1.239 587 W CA -2.127 55.243 57.345 0.042 0.000 1.176 587 W CB 0.414 29.938 29.460 0.107 0.000 1.433 587 W HN 0.450 nan 8.180 nan 0.000 0.562 588 Y N 2.519 122.995 120.300 0.293 0.000 2.379 588 Y HA 0.289 4.842 4.550 0.004 0.000 0.337 588 Y C 0.893 176.843 175.900 0.084 0.000 1.238 588 Y CA -0.466 57.688 58.100 0.089 0.000 1.405 588 Y CB 1.191 39.603 38.460 -0.081 0.000 1.310 588 Y HN 0.433 nan 8.280 nan 0.000 0.569 589 M N 2.182 121.918 119.600 0.226 0.000 2.238 589 M HA 0.340 4.823 4.480 0.004 0.000 0.350 589 M C 1.092 177.389 176.300 -0.006 0.000 1.138 589 M CA -0.077 55.292 55.300 0.114 0.000 1.040 589 M CB 1.313 33.959 32.600 0.075 0.000 1.639 589 M HN 0.876 nan 8.290 nan 0.000 0.451 590 G N 1.576 110.328 108.800 -0.080 0.000 2.547 590 G HA2 -0.312 3.651 3.960 0.004 0.000 0.221 590 G HA3 -0.312 3.651 3.960 0.004 0.000 0.221 590 G C 1.137 175.885 174.900 -0.253 0.000 1.140 590 G CA 1.812 46.783 45.100 -0.215 0.000 0.760 590 G HN 0.885 nan 8.290 nan 0.000 0.583 591 T N -0.779 113.664 114.554 -0.185 0.000 2.881 591 T HA -0.044 4.309 4.350 0.004 0.000 0.270 591 T C 1.924 176.469 174.700 -0.257 0.000 1.068 591 T CA 1.611 63.562 62.100 -0.248 0.000 1.131 591 T CB -0.283 68.402 68.868 -0.304 0.000 0.871 591 T HN 0.542 nan 8.240 nan 0.000 0.479 592 E N 0.946 121.020 120.200 -0.210 0.000 2.085 592 E HA -0.067 4.286 4.350 0.004 0.000 0.194 592 E C 2.073 178.434 176.600 -0.397 0.000 0.994 592 E CA 1.466 57.760 56.400 -0.177 0.000 0.801 592 E CB -0.313 29.432 29.700 0.075 0.000 0.743 592 E HN 0.612 nan 8.360 nan 0.000 0.453 593 I N 0.103 120.267 120.570 -0.676 0.000 2.364 593 I HA -0.043 4.130 4.170 0.004 0.000 0.241 593 I C 2.614 178.166 176.117 -0.940 0.000 1.082 593 I CA 0.896 61.499 61.300 -1.161 0.000 1.401 593 I CB -0.553 36.568 38.000 -1.465 0.000 1.126 593 I HN 0.094 nan 8.210 nan 0.000 0.429 594 G N 0.663 109.118 108.800 -0.574 0.000 2.422 594 G HA2 -0.117 3.845 3.960 0.004 0.000 0.218 594 G HA3 -0.117 3.845 3.960 0.004 0.000 0.218 594 G C 1.591 176.421 174.900 -0.117 0.000 1.146 594 G CA 1.003 45.962 45.100 -0.236 0.000 0.769 594 G HN 0.222 nan 8.290 nan 0.000 0.547 595 V N 0.193 119.994 119.914 -0.189 0.000 2.391 595 V HA 0.076 4.199 4.120 0.004 0.000 0.237 595 V C 2.778 178.804 176.094 -0.114 0.000 1.046 595 V CA 0.930 63.151 62.300 -0.132 0.000 1.053 595 V CB -0.302 31.414 31.823 -0.179 0.000 0.704 595 V HN 0.110 nan 8.190 nan 0.000 0.475 596 R N 0.830 121.231 120.500 -0.166 0.000 2.051 596 R HA -0.037 4.305 4.340 0.004 0.000 0.225 596 R C 1.969 178.221 176.300 -0.081 0.000 1.155 596 R CA 1.559 57.588 56.100 -0.119 0.000 0.945 596 R CB -1.227 28.993 30.300 -0.133 0.000 0.840 596 R HN 0.477 nan 8.270 nan 0.000 0.432 597 D N 0.165 120.437 120.400 -0.214 0.000 2.149 597 D HA -0.160 4.482 4.640 0.004 0.000 0.198 597 D C 1.989 178.344 176.300 0.092 0.000 0.990 597 D CA 1.319 55.214 54.000 -0.174 0.000 0.839 597 D CB -0.207 40.125 40.800 -0.781 0.000 0.948 597 D HN 0.406 nan 8.370 nan 0.000 0.460 598 Y N -0.592 119.643 120.300 -0.108 0.000 2.436 598 Y HA 0.031 4.584 4.550 0.004 0.000 0.288 598 Y C 2.213 178.169 175.900 0.093 0.000 1.112 598 Y CA 0.034 58.154 58.100 0.033 0.000 1.220 598 Y CB 0.439 38.882 38.460 -0.027 0.000 1.073 598 Y HN -0.002 nan 8.280 nan 0.000 0.552 599 C N -0.585 118.830 119.300 0.192 0.000 3.070 599 C HA 0.161 4.623 4.460 0.004 0.000 0.280 599 C C 0.257 175.294 174.990 0.077 0.000 1.264 599 C CA -0.661 58.431 59.018 0.124 0.000 1.690 599 C CB -0.803 26.983 27.740 0.077 0.000 2.049 599 C HN 0.232 nan 8.230 nan 0.000 0.636 600 D N 1.447 121.888 120.400 0.070 0.000 2.443 600 D HA 0.017 4.660 4.640 0.004 0.000 0.239 600 D C 0.865 177.205 176.300 0.065 0.000 1.136 600 D CA 0.502 54.529 54.000 0.045 0.000 0.879 600 D CB 0.363 41.189 40.800 0.043 0.000 1.195 600 D HN 0.354 nan 8.370 nan 0.000 0.443 601 N N -0.024 118.703 118.700 0.045 0.000 2.223 601 N HA -0.127 4.616 4.740 0.004 0.000 0.185 601 N C 0.758 176.297 175.510 0.048 0.000 1.016 601 N CA 0.668 53.748 53.050 0.049 0.000 0.863 601 N CB 0.171 38.680 38.487 0.036 0.000 0.983 601 N HN 0.141 nan 8.380 nan 0.000 0.429 602 S N -0.138 115.589 115.700 0.046 0.000 2.634 602 S HA 0.223 4.695 4.470 0.004 0.000 0.221 602 S C 0.675 175.305 174.600 0.050 0.000 0.952 602 S CA -0.042 58.183 58.200 0.041 0.000 0.930 602 S CB 0.327 63.550 63.200 0.039 0.000 0.780 602 S HN 0.195 nan 8.310 nan 0.000 0.498 603 R N -0.101 120.446 120.500 0.079 0.000 2.769 603 R HA 0.384 4.726 4.340 0.004 0.000 0.117 603 R C 0.745 177.099 176.300 0.090 0.000 1.152 603 R CA -0.499 55.674 56.100 0.122 0.000 0.887 603 R CB -0.975 29.457 30.300 0.221 0.000 1.099 603 R HN 0.167 nan 8.270 nan 0.000 0.398 604 Y N 1.717 122.139 120.300 0.204 0.000 2.439 604 Y HA -0.005 4.548 4.550 0.004 0.000 0.292 604 Y C 0.668 176.642 175.900 0.124 0.000 1.130 604 Y CA 1.154 59.368 58.100 0.191 0.000 1.254 604 Y CB -0.243 38.399 38.460 0.303 0.000 1.000 604 Y HN 0.533 nan 8.280 nan 0.000 0.554 605 N N 1.042 119.882 118.700 0.233 0.000 2.667 605 N HA -0.220 4.522 4.740 0.004 0.000 0.263 605 N C 0.472 176.069 175.510 0.146 0.000 1.038 605 N CA 0.367 53.509 53.050 0.153 0.000 0.749 605 N CB -0.971 37.575 38.487 0.099 0.000 0.892 605 N HN 0.628 nan 8.380 nan 0.000 0.546 606 I N -2.460 118.205 120.570 0.158 0.000 3.883 606 I HA 0.060 4.232 4.170 0.004 0.000 0.326 606 I C 1.767 177.955 176.117 0.118 0.000 1.283 606 I CA -0.391 60.974 61.300 0.108 0.000 1.161 606 I CB -0.029 37.997 38.000 0.044 0.000 1.012 606 I HN 0.213 nan 8.210 nan 0.000 0.421 607 L N 1.276 122.591 121.223 0.153 0.000 1.990 607 L HA -0.216 4.126 4.340 0.004 0.000 0.213 607 L C 2.696 179.744 176.870 0.296 0.000 1.072 607 L CA 1.950 56.912 54.840 0.203 0.000 0.755 607 L CB -0.557 41.596 42.059 0.157 0.000 0.889 607 L HN 0.377 nan 8.230 nan 0.000 0.432 608 E N -0.308 120.063 120.200 0.285 0.000 2.033 608 E HA -0.320 4.032 4.350 0.004 0.000 0.199 608 E C 2.072 178.697 176.600 0.041 0.000 1.011 608 E CA 1.719 58.237 56.400 0.197 0.000 0.815 608 E CB -0.154 29.607 29.700 0.102 0.000 0.755 608 E HN 0.455 nan 8.360 nan 0.000 0.451 609 E N 0.522 120.731 120.200 0.016 0.000 2.097 609 E HA -0.202 4.150 4.350 0.004 0.000 0.196 609 E C 2.099 178.643 176.600 -0.094 0.000 1.000 609 E CA 1.324 57.690 56.400 -0.058 0.000 0.804 609 E CB 0.140 29.813 29.700 -0.045 0.000 0.740 609 E HN 0.052 nan 8.360 nan 0.000 0.454 610 V N 0.872 120.785 119.914 -0.002 0.000 2.515 610 V HA -0.198 3.925 4.120 0.004 0.000 0.250 610 V C 2.368 178.482 176.094 0.032 0.000 1.058 610 V CA 1.562 63.891 62.300 0.048 0.000 1.064 610 V CB -0.517 31.416 31.823 0.182 0.000 0.675 610 V HN 0.428 nan 8.190 nan 0.000 0.461 611 A N -0.071 122.800 122.820 0.086 0.000 1.898 611 A HA -0.190 4.132 4.320 0.004 0.000 0.216 611 A C 2.293 179.803 177.584 -0.122 0.000 1.181 611 A CA 1.687 53.778 52.037 0.089 0.000 0.620 611 A CB -0.342 18.817 19.000 0.265 0.000 0.819 611 A HN 0.530 nan 8.150 nan 0.000 0.442 612 K N -0.138 120.140 120.400 -0.203 0.000 2.002 612 K HA -0.129 4.193 4.320 0.004 0.000 0.209 612 K C 1.911 178.287 176.600 -0.375 0.000 1.048 612 K CA 1.391 57.515 56.287 -0.272 0.000 0.930 612 K CB -0.193 32.157 32.500 -0.250 0.000 0.714 612 K HN 0.173 nan 8.250 nan 0.000 0.438 613 K N 0.673 120.744 120.400 -0.548 0.000 2.218 613 K HA -0.102 4.220 4.320 0.004 0.000 0.205 613 K C 1.865 177.894 176.600 -0.952 0.000 1.046 613 K CA 1.396 57.072 56.287 -1.018 0.000 0.933 613 K CB -0.161 31.249 32.500 -1.817 0.000 0.728 613 K HN 0.309 nan 8.250 nan 0.000 0.454 614 M N 0.205 119.487 119.600 -0.531 0.000 2.556 614 M HA -0.038 4.444 4.480 0.004 0.000 0.245 614 M C -0.337 175.845 176.300 -0.197 0.000 1.128 614 M CA 0.134 55.264 55.300 -0.284 0.000 1.069 614 M CB -0.209 32.349 32.600 -0.069 0.000 1.469 614 M HN 0.010 nan 8.290 nan 0.000 0.494 615 D N 2.020 122.282 120.400 -0.230 0.000 2.812 615 D HA -0.155 4.487 4.640 0.004 0.000 0.237 615 D C -1.120 175.119 176.300 -0.102 0.000 1.162 615 D CA 0.491 54.390 54.000 -0.168 0.000 0.740 615 D CB -0.821 39.892 40.800 -0.146 0.000 1.000 615 D HN 0.290 nan 8.370 nan 0.000 0.416 616 L N 0.419 121.586 121.223 -0.094 0.000 2.375 616 L HA 0.399 4.741 4.340 0.004 0.000 0.268 616 L C 0.906 177.722 176.870 -0.090 0.000 1.058 616 L CA -1.002 53.822 54.840 -0.027 0.000 0.803 616 L CB 0.913 43.020 42.059 0.081 0.000 1.212 616 L HN 0.039 nan 8.230 nan 0.000 0.451 617 D N 2.024 122.405 120.400 -0.032 0.000 2.416 617 D HA 0.121 4.763 4.640 0.004 0.000 0.240 617 D C 0.434 176.645 176.300 -0.149 0.000 1.250 617 D CA 0.228 54.190 54.000 -0.065 0.000 0.967 617 D CB 0.653 41.457 40.800 0.007 0.000 1.059 617 D HN 0.363 nan 8.370 nan 0.000 0.512 618 M N 2.351 121.712 119.600 -0.398 0.000 2.505 618 M HA 0.142 4.625 4.480 0.004 0.000 0.230 618 M C 1.693 177.748 176.300 -0.408 0.000 1.153 618 M CA -0.071 54.714 55.300 -0.858 0.000 0.997 618 M CB 0.434 32.332 32.600 -1.170 0.000 1.606 618 M HN 0.159 nan 8.290 nan 0.000 0.481 619 R N 1.819 122.214 120.500 -0.175 0.000 2.115 619 R HA -0.027 4.315 4.340 0.004 0.000 0.226 619 R C 0.227 176.540 176.300 0.021 0.000 1.100 619 R CA 0.922 56.980 56.100 -0.072 0.000 0.980 619 R CB 0.029 30.300 30.300 -0.048 0.000 0.875 619 R HN 0.354 nan 8.270 nan 0.000 0.445 620 K N -0.735 119.719 120.400 0.090 0.000 2.513 620 K HA 0.219 4.542 4.320 0.004 0.000 0.251 620 K C 0.374 177.133 176.600 0.265 0.000 0.939 620 K CA -0.425 55.952 56.287 0.149 0.000 0.793 620 K CB 1.892 34.446 32.500 0.090 0.000 1.241 620 K HN -0.153 nan 8.250 nan 0.000 0.431 621 T N -1.290 113.408 114.554 0.240 0.000 2.737 621 T HA -0.250 4.102 4.350 0.004 0.000 0.269 621 T C 1.793 176.547 174.700 0.089 0.000 1.040 621 T CA 1.886 64.084 62.100 0.163 0.000 1.142 621 T CB -0.669 68.234 68.868 0.058 0.000 0.861 621 T HN 0.676 nan 8.240 nan 0.000 0.456 622 S N 2.010 117.762 115.700 0.086 0.000 2.584 622 S HA -0.079 4.393 4.470 0.004 0.000 0.240 622 S C 2.069 176.715 174.600 0.076 0.000 0.975 622 S CA 0.866 59.102 58.200 0.059 0.000 0.949 622 S CB -0.930 62.299 63.200 0.049 0.000 0.761 622 S HN 0.828 nan 8.310 nan 0.000 0.536 623 S N 1.583 117.363 115.700 0.134 0.000 2.496 623 S HA 0.229 4.702 4.470 0.004 0.000 0.224 623 S C 0.959 175.638 174.600 0.132 0.000 0.996 623 S CA 0.202 58.491 58.200 0.148 0.000 0.927 623 S CB -0.907 62.422 63.200 0.216 0.000 0.774 623 S HN 0.616 nan 8.310 nan 0.000 0.524 624 L N 1.039 122.308 121.223 0.076 0.000 3.717 624 L HA -0.165 4.178 4.340 0.004 0.000 0.411 624 L C 1.581 178.451 176.870 0.000 0.000 1.233 624 L CA 0.635 55.459 54.840 -0.027 0.000 0.917 624 L CB -2.462 39.596 42.059 -0.001 0.000 1.902 624 L HN 0.735 nan 8.230 nan 0.000 0.894 625 W N 0.033 121.348 121.300 0.025 0.000 2.363 625 W HA -0.139 4.523 4.660 0.004 0.000 0.296 625 W C 1.721 178.263 176.519 0.039 0.000 1.212 625 W CA 1.345 58.708 57.345 0.029 0.000 1.260 625 W CB -0.727 28.741 29.460 0.014 0.000 1.131 625 W HN 0.276 nan 8.180 nan 0.000 0.530 626 K N 1.052 120.959 120.400 -0.822 0.000 2.057 626 K HA -0.171 4.152 4.320 0.004 0.000 0.207 626 K C 1.530 177.986 176.600 -0.241 0.000 1.049 626 K CA 2.392 58.253 56.287 -0.709 0.000 0.931 626 K CB -0.381 31.559 32.500 -0.932 0.000 0.714 626 K HN 0.067 nan 8.250 nan 0.000 0.440 627 D N 0.730 121.016 120.400 -0.190 0.000 2.097 627 D HA -0.150 4.492 4.640 0.004 0.000 0.195 627 D C 2.044 178.353 176.300 0.015 0.000 0.989 627 D CA 1.088 55.044 54.000 -0.073 0.000 0.827 627 D CB -0.049 40.715 40.800 -0.059 0.000 0.966 627 D HN 0.193 nan 8.370 nan 0.000 0.456 628 Q N 0.156 119.991 119.800 0.058 0.000 2.061 628 Q HA -0.149 4.194 4.340 0.004 0.000 0.204 628 Q C 2.311 178.416 176.000 0.176 0.000 0.984 628 Q CA 1.427 57.306 55.803 0.126 0.000 0.846 628 Q CB -0.219 28.612 28.738 0.156 0.000 0.902 628 Q HN 0.313 nan 8.270 nan 0.000 0.421 629 A N 0.823 123.758 122.820 0.191 0.000 1.902 629 A HA -0.178 4.144 4.320 0.004 0.000 0.217 629 A C 2.050 179.766 177.584 0.219 0.000 1.181 629 A CA 1.121 53.307 52.037 0.248 0.000 0.623 629 A CB -0.644 18.517 19.000 0.267 0.000 0.818 629 A HN 0.342 nan 8.150 nan 0.000 0.443 630 L N 0.106 121.406 121.223 0.127 0.000 2.012 630 L HA -0.154 4.189 4.340 0.004 0.000 0.210 630 L C 2.416 179.352 176.870 0.110 0.000 1.073 630 L CA 2.105 57.002 54.840 0.094 0.000 0.748 630 L CB -0.618 41.449 42.059 0.013 0.000 0.891 630 L HN 0.169 nan 8.230 nan 0.000 0.431 631 V N -0.149 119.830 119.914 0.108 0.000 2.287 631 V HA -0.273 3.849 4.120 0.004 0.000 0.248 631 V C 2.677 178.861 176.094 0.150 0.000 1.053 631 V CA 1.904 64.271 62.300 0.112 0.000 1.027 631 V CB -0.762 31.128 31.823 0.111 0.000 0.646 631 V HN 0.471 nan 8.190 nan 0.000 0.447 632 E N -0.015 120.328 120.200 0.238 0.000 2.085 632 E HA -0.182 4.171 4.350 0.004 0.000 0.194 632 E C 2.134 178.916 176.600 0.304 0.000 0.994 632 E CA 1.435 58.042 56.400 0.346 0.000 0.801 632 E CB -0.406 29.610 29.700 0.527 0.000 0.743 632 E HN 0.592 nan 8.360 nan 0.000 0.453 633 I N 1.591 122.371 120.570 0.350 0.000 2.286 633 I HA -0.262 3.910 4.170 0.004 0.000 0.248 633 I C 2.090 178.301 176.117 0.155 0.000 1.115 633 I CA 0.888 62.412 61.300 0.373 0.000 1.392 633 I CB -0.275 37.970 38.000 0.408 0.000 1.065 633 I HN 0.076 nan 8.210 nan 0.000 0.418 634 N N 0.725 119.480 118.700 0.092 0.000 2.270 634 N HA -0.055 4.687 4.740 0.004 0.000 0.181 634 N C 1.983 177.475 175.510 -0.031 0.000 1.016 634 N CA 1.170 54.226 53.050 0.010 0.000 0.870 634 N CB 0.062 38.552 38.487 0.005 0.000 0.979 634 N HN 0.358 nan 8.380 nan 0.000 0.431 635 I N 1.278 121.819 120.570 -0.049 0.000 2.315 635 I HA -0.213 3.959 4.170 0.004 0.000 0.248 635 I C 2.405 178.375 176.117 -0.245 0.000 1.117 635 I CA 0.677 61.886 61.300 -0.152 0.000 1.404 635 I CB -0.159 37.703 38.000 -0.231 0.000 1.071 635 I HN 0.049 nan 8.210 nan 0.000 0.419 636 A N 0.263 122.890 122.820 -0.323 0.000 1.877 636 A HA -0.148 4.174 4.320 0.004 0.000 0.216 636 A C 2.417 179.925 177.584 -0.127 0.000 1.186 636 A CA 1.633 53.425 52.037 -0.409 0.000 0.620 636 A CB -0.941 17.504 19.000 -0.924 0.000 0.822 636 A HN 0.221 nan 8.150 nan 0.000 0.443 637 V N 0.122 120.000 119.914 -0.060 0.000 2.295 637 V HA -0.272 3.850 4.120 0.004 0.000 0.246 637 V C 2.597 178.685 176.094 -0.011 0.000 1.049 637 V CA 2.070 64.366 62.300 -0.007 0.000 1.024 637 V CB -0.759 30.974 31.823 -0.149 0.000 0.648 637 V HN 0.568 nan 8.190 nan 0.000 0.447 638 L N -1.413 119.775 121.223 -0.058 0.000 2.046 638 L HA -0.209 4.133 4.340 0.004 0.000 0.208 638 L C 2.499 179.407 176.870 0.063 0.000 1.077 638 L CA 2.060 56.884 54.840 -0.027 0.000 0.747 638 L CB -0.717 41.325 42.059 -0.028 0.000 0.896 638 L HN 0.431 nan 8.230 nan 0.000 0.432 639 Y N 0.675 120.920 120.300 -0.092 0.000 2.145 639 Y HA -0.278 4.274 4.550 0.004 0.000 0.286 639 Y C 2.775 178.655 175.900 -0.034 0.000 1.145 639 Y CA 1.742 59.781 58.100 -0.101 0.000 1.148 639 Y CB -0.386 37.944 38.460 -0.216 0.000 0.981 639 Y HN 0.070 nan 8.280 nan 0.000 0.507 640 S N 0.298 115.942 115.700 -0.092 0.000 2.359 640 S HA -0.192 4.280 4.470 0.004 0.000 0.224 640 S C 1.806 176.359 174.600 -0.078 0.000 1.035 640 S CA 1.617 59.732 58.200 -0.143 0.000 1.018 640 S CB -0.825 62.401 63.200 0.043 0.000 0.876 640 S HN 0.438 nan 8.310 nan 0.000 0.448 641 F N 1.892 121.764 119.950 -0.129 0.000 2.102 641 F HA -0.105 4.425 4.527 0.004 0.000 0.298 641 F C 2.706 178.438 175.800 -0.113 0.000 1.105 641 F CA 1.158 59.106 58.000 -0.085 0.000 1.239 641 F CB -0.754 38.221 39.000 -0.041 0.000 0.991 641 F HN 0.206 nan 8.300 nan 0.000 0.474 642 Q N -0.619 119.215 119.800 0.057 0.000 2.084 642 Q HA -0.169 4.174 4.340 0.004 0.000 0.202 642 Q C 2.379 178.305 176.000 -0.123 0.000 0.978 642 Q CA 1.879 57.663 55.803 -0.030 0.000 0.844 642 Q CB -0.393 28.330 28.738 -0.025 0.000 0.898 642 Q HN 0.259 nan 8.270 nan 0.000 0.426 643 S N 1.093 116.637 115.700 -0.259 0.000 2.383 643 S HA -0.137 4.335 4.470 0.004 0.000 0.229 643 S C 0.984 175.468 174.600 -0.192 0.000 1.030 643 S CA 1.361 59.382 58.200 -0.299 0.000 1.002 643 S CB -0.151 62.726 63.200 -0.538 0.000 0.829 643 S HN 0.339 nan 8.310 nan 0.000 0.467 644 D N 0.626 120.917 120.400 -0.182 0.000 2.328 644 D HA 0.138 4.780 4.640 0.004 0.000 0.226 644 D C 0.044 176.274 176.300 -0.117 0.000 1.066 644 D CA 0.136 54.045 54.000 -0.152 0.000 0.861 644 D CB -0.097 40.589 40.800 -0.190 0.000 0.912 644 D HN 0.323 nan 8.370 nan 0.000 0.521 645 K N -0.483 119.860 120.400 -0.095 0.000 3.096 645 K HA -0.140 4.182 4.320 0.004 0.000 0.266 645 K C -0.816 175.751 176.600 -0.055 0.000 1.043 645 K CA 0.105 56.352 56.287 -0.067 0.000 0.758 645 K CB -1.651 30.811 32.500 -0.065 0.000 1.260 645 K HN 0.025 nan 8.250 nan 0.000 0.481 646 V N 1.321 121.211 119.914 -0.039 0.000 2.370 646 V HA 0.128 4.250 4.120 0.004 0.000 0.283 646 V C 0.826 177.001 176.094 0.134 0.000 1.023 646 V CA -0.704 61.599 62.300 0.005 0.000 0.857 646 V CB 1.791 33.533 31.823 -0.136 0.000 0.985 646 V HN 0.257 nan 8.190 nan 0.000 0.443 647 T N 6.491 121.089 114.554 0.072 0.000 2.923 647 T HA 0.339 4.692 4.350 0.004 0.000 0.304 647 T C -0.216 174.576 174.700 0.154 0.000 1.044 647 T CA 1.004 63.096 62.100 -0.014 0.000 1.141 647 T CB 0.042 68.781 68.868 -0.215 0.000 1.023 647 T HN 0.598 nan 8.240 nan 0.000 0.533 648 I N 2.084 122.681 120.570 0.045 0.000 2.842 648 I HA 0.533 4.705 4.170 0.004 0.000 0.296 648 I C -1.686 174.464 176.117 0.056 0.000 1.538 648 I CA -0.862 60.502 61.300 0.106 0.000 0.994 648 I CB 1.759 39.759 38.000 0.001 0.000 1.372 648 I HN 0.462 nan 8.210 nan 0.000 0.478 649 V N 5.222 125.214 119.914 0.131 0.000 2.709 649 V HA 0.486 4.608 4.120 0.004 0.000 0.308 649 V C -1.151 174.989 176.094 0.076 0.000 1.062 649 V CA -0.272 62.098 62.300 0.116 0.000 0.901 649 V CB 2.265 34.227 31.823 0.231 0.000 1.003 649 V HN 0.866 nan 8.190 nan 0.000 0.425 650 D N 3.953 124.376 120.400 0.038 0.000 2.358 650 D HA 0.176 4.819 4.640 0.004 0.000 0.244 650 D C 1.279 177.571 176.300 -0.014 0.000 1.163 650 D CA 0.141 54.145 54.000 0.007 0.000 0.945 650 D CB 0.486 41.258 40.800 -0.047 0.000 1.152 650 D HN 0.738 nan 8.370 nan 0.000 0.451 651 H N 0.130 119.122 119.070 -0.131 0.000 2.456 651 H HA -0.145 4.413 4.556 0.004 0.000 0.296 651 H C 0.976 176.212 175.328 -0.154 0.000 1.079 651 H CA 1.295 57.240 56.048 -0.173 0.000 1.322 651 H CB -0.568 29.035 29.762 -0.264 0.000 1.388 651 H HN 0.525 nan 8.280 nan 0.000 0.538 652 H N 0.793 119.672 119.070 -0.319 0.000 2.299 652 H HA -0.074 4.485 4.556 0.004 0.000 0.302 652 H C 2.517 177.824 175.328 -0.035 0.000 1.078 652 H CA 1.450 57.401 56.048 -0.161 0.000 1.323 652 H CB -0.262 29.370 29.762 -0.217 0.000 1.381 652 H HN 0.399 nan 8.280 nan 0.000 0.498 653 S N 0.568 116.322 115.700 0.089 0.000 2.356 653 S HA -0.142 4.331 4.470 0.004 0.000 0.223 653 S C 2.442 177.112 174.600 0.115 0.000 1.032 653 S CA 1.315 59.568 58.200 0.090 0.000 1.005 653 S CB -0.347 62.895 63.200 0.070 0.000 0.867 653 S HN 0.468 nan 8.310 nan 0.000 0.449 654 A N 0.878 123.767 122.820 0.115 0.000 1.883 654 A HA -0.102 4.220 4.320 0.004 0.000 0.217 654 A C 2.523 180.209 177.584 0.170 0.000 1.186 654 A CA 2.571 54.697 52.037 0.150 0.000 0.624 654 A CB -1.714 17.364 19.000 0.130 0.000 0.822 654 A HN 0.811 nan 8.150 nan 0.000 0.444 655 T N -2.332 112.308 114.554 0.142 0.000 2.857 655 T HA -0.114 4.238 4.350 0.004 0.000 0.266 655 T C 1.754 176.590 174.700 0.226 0.000 1.048 655 T CA 1.412 63.620 62.100 0.181 0.000 1.139 655 T CB -0.321 68.623 68.868 0.126 0.000 0.874 655 T HN 0.612 nan 8.240 nan 0.000 0.455 656 E N 1.121 121.427 120.200 0.175 0.000 2.077 656 E HA -0.141 4.212 4.350 0.004 0.000 0.193 656 E C 2.312 179.006 176.600 0.157 0.000 0.989 656 E CA 1.326 57.818 56.400 0.153 0.000 0.800 656 E CB -0.242 29.527 29.700 0.116 0.000 0.746 656 E HN 0.536 nan 8.360 nan 0.000 0.452 657 S N 0.090 115.891 115.700 0.168 0.000 2.382 657 S HA -0.136 4.336 4.470 0.004 0.000 0.228 657 S C 1.456 176.180 174.600 0.206 0.000 1.027 657 S CA 0.965 59.264 58.200 0.166 0.000 0.991 657 S CB -0.385 62.916 63.200 0.168 0.000 0.823 657 S HN 0.384 nan 8.310 nan 0.000 0.469 658 F N 2.261 122.286 119.950 0.124 0.000 2.186 658 F HA -0.069 4.460 4.527 0.004 0.000 0.299 658 F C 1.799 177.701 175.800 0.171 0.000 1.090 658 F CA 0.926 59.018 58.000 0.154 0.000 1.307 658 F CB -0.211 38.860 39.000 0.118 0.000 1.019 658 F HN 0.087 nan 8.300 nan 0.000 0.489 659 I N 0.736 121.385 120.570 0.132 0.000 2.226 659 I HA -0.289 3.884 4.170 0.004 0.000 0.245 659 I C 2.234 178.327 176.117 -0.040 0.000 1.100 659 I CA 1.522 62.844 61.300 0.036 0.000 1.374 659 I CB -1.255 36.820 38.000 0.124 0.000 1.057 659 I HN 0.203 nan 8.210 nan 0.000 0.413 660 K N -0.477 119.933 120.400 0.016 0.000 2.057 660 K HA -0.245 4.078 4.320 0.004 0.000 0.207 660 K C 2.183 178.773 176.600 -0.018 0.000 1.049 660 K CA 1.566 57.861 56.287 0.012 0.000 0.931 660 K CB -0.399 32.130 32.500 0.049 0.000 0.714 660 K HN 0.335 nan 8.250 nan 0.000 0.440 661 H N 0.877 119.877 119.070 -0.116 0.000 2.353 661 H HA -0.065 4.493 4.556 0.004 0.000 0.300 661 H C 2.061 177.265 175.328 -0.207 0.000 1.090 661 H CA 1.996 57.958 56.048 -0.143 0.000 1.327 661 H CB -0.039 29.628 29.762 -0.159 0.000 1.383 661 H HN 0.071 nan 8.280 nan 0.000 0.508 662 M N 0.121 119.427 119.600 -0.489 0.000 2.080 662 M HA -0.186 4.296 4.480 0.004 0.000 0.260 662 M C 2.060 178.299 176.300 -0.102 0.000 1.068 662 M CA 2.195 57.249 55.300 -0.409 0.000 1.109 662 M CB -0.049 32.314 32.600 -0.395 0.000 1.342 662 M HN 0.443 nan 8.290 nan 0.000 0.405 663 E N -0.008 120.140 120.200 -0.087 0.000 2.058 663 E HA -0.256 4.096 4.350 0.004 0.000 0.194 663 E C 1.696 178.297 176.600 0.001 0.000 0.997 663 E CA 1.623 58.011 56.400 -0.019 0.000 0.801 663 E CB -0.301 29.376 29.700 -0.039 0.000 0.746 663 E HN 0.544 nan 8.360 nan 0.000 0.450 664 N N 0.855 119.517 118.700 -0.063 0.000 2.069 664 N HA -0.204 4.538 4.740 0.004 0.000 0.191 664 N C 1.644 177.108 175.510 -0.077 0.000 1.031 664 N CA 1.325 54.343 53.050 -0.054 0.000 0.852 664 N CB 0.052 38.508 38.487 -0.050 0.000 1.018 664 N HN 0.080 nan 8.380 nan 0.000 0.423 665 E N -0.710 119.371 120.200 -0.198 0.000 2.110 665 E HA -0.181 4.171 4.350 0.004 0.000 0.193 665 E C 1.788 178.298 176.600 -0.150 0.000 0.988 665 E CA 0.859 57.118 56.400 -0.234 0.000 0.804 665 E CB -0.398 29.041 29.700 -0.435 0.000 0.745 665 E HN 0.566 nan 8.360 nan 0.000 0.458 666 Y N 1.120 121.349 120.300 -0.119 0.000 2.145 666 Y HA -0.168 4.384 4.550 0.004 0.000 0.286 666 Y C 2.655 178.535 175.900 -0.033 0.000 1.145 666 Y CA 1.631 59.700 58.100 -0.052 0.000 1.148 666 Y CB -0.126 38.313 38.460 -0.034 0.000 0.981 666 Y HN -0.035 nan 8.280 nan 0.000 0.507 667 R N -0.918 119.653 120.500 0.117 0.000 2.073 667 R HA -0.178 4.164 4.340 0.004 0.000 0.234 667 R C 2.425 178.740 176.300 0.025 0.000 1.134 667 R CA 1.765 57.903 56.100 0.064 0.000 0.952 667 R CB -0.890 29.436 30.300 0.044 0.000 0.850 667 R HN 0.562 nan 8.270 nan 0.000 0.433 668 C N -1.346 117.956 119.300 0.003 0.000 2.590 668 C HA 0.295 4.757 4.460 0.004 0.000 0.272 668 C C 2.137 177.114 174.990 -0.022 0.000 1.338 668 C CA -0.186 58.831 59.018 -0.002 0.000 1.746 668 C CB -0.163 27.584 27.740 0.011 0.000 2.020 668 C HN 0.345 nan 8.230 nan 0.000 0.531 669 R N 0.034 120.498 120.500 -0.060 0.000 2.419 669 R HA 0.319 4.662 4.340 0.004 0.000 0.235 669 R C 1.527 177.754 176.300 -0.121 0.000 0.899 669 R CA 0.903 56.949 56.100 -0.090 0.000 1.048 669 R CB 0.395 30.617 30.300 -0.131 0.000 1.182 669 R HN 0.659 nan 8.270 nan 0.000 0.544 670 G N -0.099 108.626 108.800 -0.125 0.000 2.141 670 G HA2 -0.136 3.826 3.960 0.004 0.000 0.231 670 G HA3 -0.136 3.826 3.960 0.004 0.000 0.231 670 G C 0.145 174.860 174.900 -0.309 0.000 0.984 670 G CA 0.004 45.024 45.100 -0.133 0.000 0.660 670 G HN 0.814 nan 8.290 nan 0.000 0.525 671 G N -2.342 106.098 108.800 -0.599 0.000 2.356 671 G HA2 0.518 4.481 3.960 0.004 0.000 0.300 671 G HA3 0.518 4.481 3.960 0.004 0.000 0.300 671 G C -0.771 173.697 174.900 -0.721 0.000 1.331 671 G CA 0.465 44.871 45.100 -1.157 0.000 0.905 671 G HN 1.935 nan 8.290 nan 0.000 0.587 672 C N 2.287 121.252 119.300 -0.559 0.000 2.982 672 C HA 0.655 5.117 4.460 0.004 0.000 0.372 672 C C -2.516 172.378 174.990 -0.162 0.000 1.061 672 C CA -1.068 57.804 59.018 -0.244 0.000 1.309 672 C CB 0.869 28.503 27.740 -0.177 0.000 1.766 672 C HN 0.732 nan 8.230 nan 0.000 0.504 673 P HA 0.405 nan 4.420 nan 0.000 0.267 673 P C -0.613 176.575 177.300 -0.187 0.000 1.205 673 P CA 0.598 63.295 63.100 -0.672 0.000 0.765 673 P CB 1.163 32.240 31.700 -1.039 0.000 0.828 674 A N 2.451 125.235 122.820 -0.060 0.000 2.488 674 A HA 0.416 4.738 4.320 0.004 0.000 0.298 674 A C -1.133 176.509 177.584 0.096 0.000 1.044 674 A CA -0.556 51.545 52.037 0.107 0.000 0.693 674 A CB 1.331 20.529 19.000 0.330 0.000 1.272 674 A HN 0.462 nan 8.150 nan 0.000 0.402 675 D N 1.930 122.378 120.400 0.080 0.000 2.443 675 D HA 0.145 4.787 4.640 0.004 0.000 0.221 675 D C 0.775 177.207 176.300 0.221 0.000 1.097 675 D CA -0.513 53.567 54.000 0.133 0.000 0.865 675 D CB 0.364 41.196 40.800 0.054 0.000 1.034 675 D HN 0.590 nan 8.370 nan 0.000 0.511 676 W N 3.945 125.286 121.300 0.068 0.000 2.318 676 W HA -0.278 4.384 4.660 0.004 0.000 0.313 676 W C 1.727 178.285 176.519 0.065 0.000 1.221 676 W CA 1.313 58.687 57.345 0.049 0.000 1.266 676 W CB -0.029 29.439 29.460 0.013 0.000 1.150 676 W HN 0.308 nan 8.180 nan 0.000 0.496 677 V N -0.465 119.754 119.914 0.509 0.000 2.380 677 V HA -0.329 3.793 4.120 0.004 0.000 0.251 677 V C 1.570 177.777 176.094 0.188 0.000 1.063 677 V CA 2.173 64.710 62.300 0.394 0.000 1.055 677 V CB -0.948 31.112 31.823 0.395 0.000 0.657 677 V HN 0.328 nan 8.190 nan 0.000 0.455 678 W N -1.506 119.787 121.300 -0.013 0.000 2.630 678 W HA 0.239 4.901 4.660 0.004 0.000 0.271 678 W C 2.193 178.612 176.519 -0.168 0.000 1.244 678 W CA -0.060 57.245 57.345 -0.068 0.000 1.353 678 W CB -0.083 29.355 29.460 -0.035 0.000 1.080 678 W HN 0.071 nan 8.180 nan 0.000 0.594 679 I N -0.035 120.511 120.570 -0.041 0.000 2.286 679 I HA -0.102 4.071 4.170 0.004 0.000 0.245 679 I C 0.693 176.611 176.117 -0.332 0.000 1.104 679 I CA 0.854 61.999 61.300 -0.258 0.000 1.397 679 I CB -1.552 36.220 38.000 -0.379 0.000 1.072 679 I HN -0.426 nan 8.210 nan 0.000 0.417 680 V N 3.830 123.452 119.914 -0.487 0.000 2.540 680 V HA 0.032 4.154 4.120 0.004 0.000 0.297 680 V C -1.895 174.017 176.094 -0.303 0.000 1.024 680 V CA -0.917 61.087 62.300 -0.492 0.000 1.105 680 V CB -0.158 31.136 31.823 -0.882 0.000 0.938 680 V HN 0.135 nan 8.190 nan 0.000 0.482 681 P HA 0.084 nan 4.420 nan 0.000 0.267 681 P C -1.794 175.368 177.300 -0.229 0.000 1.200 681 P CA -0.941 62.027 63.100 -0.220 0.000 0.772 681 P CB 0.079 31.653 31.700 -0.211 0.000 0.855 682 P HA -0.011 nan 4.420 nan 0.000 0.247 682 P C -0.075 177.109 177.300 -0.194 0.000 1.225 682 P CA 1.109 64.086 63.100 -0.205 0.000 0.768 682 P CB -0.026 31.548 31.700 -0.210 0.000 1.020 683 M N -4.760 114.691 119.600 -0.248 0.000 2.520 683 M HA 0.485 4.968 4.480 0.004 0.000 0.283 683 M C -0.414 175.767 176.300 -0.198 0.000 1.237 683 M CA -0.608 54.562 55.300 -0.216 0.000 0.885 683 M CB 1.899 34.350 32.600 -0.248 0.000 1.727 683 M HN -0.366 nan 8.290 nan 0.000 0.468 684 S N 0.770 116.410 115.700 -0.101 0.000 3.521 684 S HA -0.184 4.288 4.470 0.004 0.000 0.362 684 S C 1.117 175.687 174.600 -0.050 0.000 1.044 684 S CA 0.935 59.116 58.200 -0.031 0.000 1.091 684 S CB -1.899 61.359 63.200 0.096 0.000 0.908 684 S HN 1.204 nan 8.310 nan 0.000 0.473 685 G N 2.321 111.059 108.800 -0.104 0.000 2.631 685 G HA2 -0.350 3.613 3.960 0.004 0.000 0.219 685 G HA3 -0.350 3.613 3.960 0.004 0.000 0.219 685 G C 1.480 176.251 174.900 -0.216 0.000 1.214 685 G CA 1.637 46.677 45.100 -0.101 0.000 0.785 685 G HN 1.289 nan 8.290 nan 0.000 0.596 686 S N 0.773 116.089 115.700 -0.640 0.000 2.547 686 S HA 0.014 4.486 4.470 0.004 0.000 0.235 686 S C 2.076 176.663 174.600 -0.021 0.000 0.980 686 S CA 1.017 58.746 58.200 -0.785 0.000 0.941 686 S CB -0.445 62.094 63.200 -1.103 0.000 0.763 686 S HN 0.780 nan 8.310 nan 0.000 0.532 687 I N 0.740 121.326 120.570 0.027 0.000 3.810 687 I HA 0.269 4.441 4.170 0.004 0.000 0.322 687 I C 0.229 176.481 176.117 0.225 0.000 1.288 687 I CA -0.327 61.058 61.300 0.141 0.000 1.143 687 I CB -0.604 37.472 38.000 0.127 0.000 1.012 687 I HN 0.219 nan 8.210 nan 0.000 0.423 688 T N -1.884 112.804 114.554 0.223 0.000 2.856 688 T HA 0.463 4.815 4.350 0.004 0.000 0.283 688 T C -1.600 173.283 174.700 0.306 0.000 1.008 688 T CA -1.945 60.299 62.100 0.239 0.000 0.997 688 T CB 1.987 70.948 68.868 0.156 0.000 0.992 688 T HN -0.114 nan 8.240 nan 0.000 0.454 689 P HA -0.149 nan 4.420 nan 0.000 0.218 689 P C 1.841 179.356 177.300 0.357 0.000 1.148 689 P CA 1.333 64.631 63.100 0.330 0.000 0.822 689 P CB -0.345 31.489 31.700 0.224 0.000 0.784 690 V N -3.546 116.522 119.914 0.256 0.000 2.594 690 V HA -0.223 3.900 4.120 0.004 0.000 0.253 690 V C 2.388 178.570 176.094 0.147 0.000 1.069 690 V CA 1.443 63.854 62.300 0.185 0.000 1.082 690 V CB -2.287 29.561 31.823 0.042 0.000 0.680 690 V HN -0.102 nan 8.190 nan 0.000 0.469 691 F N 1.824 121.769 119.950 -0.009 0.000 2.126 691 F HA -0.167 4.362 4.527 0.003 0.000 0.299 691 F C 2.492 178.423 175.800 0.219 0.000 1.096 691 F CA 2.306 60.312 58.000 0.011 0.000 1.255 691 F CB -0.313 38.578 39.000 -0.181 0.000 0.997 691 F HN 0.277 nan 8.300 nan 0.000 0.479 692 H N -1.055 118.337 119.070 0.537 0.000 2.539 692 H HA 0.076 4.634 4.556 0.004 0.000 0.267 692 H C 0.364 175.931 175.328 0.399 0.000 0.982 692 H CA 0.260 56.573 56.048 0.442 0.000 1.146 692 H CB -0.170 29.839 29.762 0.412 0.000 1.382 692 H HN 0.251 nan 8.280 nan 0.000 0.577 693 Q N 2.035 122.107 119.800 0.454 0.000 2.303 693 Q HA 0.137 4.480 4.340 0.004 0.000 0.257 693 Q C -0.552 175.675 176.000 0.380 0.000 0.941 693 Q CA -0.320 55.704 55.803 0.368 0.000 0.931 693 Q CB 0.728 29.655 28.738 0.315 0.000 1.215 693 Q HN 0.246 nan 8.270 nan 0.000 0.437 694 E N 3.559 123.929 120.200 0.283 0.000 2.366 694 E HA 0.307 4.659 4.350 0.004 0.000 0.266 694 E C -0.474 176.259 176.600 0.222 0.000 1.051 694 E CA 0.155 56.685 56.400 0.217 0.000 0.884 694 E CB 0.903 30.713 29.700 0.184 0.000 1.006 694 E HN 0.600 nan 8.360 nan 0.000 0.417 695 M N 2.258 121.995 119.600 0.228 0.000 2.550 695 M HA 0.430 4.912 4.480 0.004 0.000 0.292 695 M C -1.097 175.322 176.300 0.198 0.000 1.221 695 M CA -0.728 54.725 55.300 0.255 0.000 0.873 695 M CB 1.797 34.599 32.600 0.336 0.000 1.727 695 M HN 0.237 nan 8.290 nan 0.000 0.459 696 L N 1.510 122.861 121.223 0.213 0.000 2.341 696 L HA 0.533 4.875 4.340 0.004 0.000 0.278 696 L C -0.654 176.269 176.870 0.088 0.000 1.005 696 L CA -0.457 54.503 54.840 0.201 0.000 0.818 696 L CB 1.858 44.112 42.059 0.324 0.000 1.259 696 L HN 0.717 nan 8.230 nan 0.000 0.418 697 N N 2.668 121.421 118.700 0.088 0.000 2.407 697 N HA 0.560 5.303 4.740 0.004 0.000 0.277 697 N C -1.793 173.758 175.510 0.068 0.000 0.995 697 N CA -0.424 52.604 53.050 -0.035 0.000 0.903 697 N CB 1.384 39.883 38.487 0.020 0.000 1.218 697 N HN 0.481 nan 8.380 nan 0.000 0.487 698 Y N -0.037 120.282 120.300 0.031 0.000 2.609 698 Y HA 0.476 5.028 4.550 0.004 0.000 0.336 698 Y C -1.204 174.699 175.900 0.004 0.000 1.129 698 Y CA -1.353 56.761 58.100 0.023 0.000 1.040 698 Y CB 0.780 39.267 38.460 0.045 0.000 1.310 698 Y HN 0.214 nan 8.280 nan 0.000 0.460 699 R N 2.388 122.996 120.500 0.181 0.000 2.207 699 R HA 0.637 4.980 4.340 0.004 0.000 0.334 699 R C -1.149 175.218 176.300 0.112 0.000 1.013 699 R CA -0.444 55.705 56.100 0.081 0.000 0.858 699 R CB 0.868 31.189 30.300 0.035 0.000 1.094 699 R HN 0.640 nan 8.270 nan 0.000 0.457 700 L N 1.662 122.931 121.223 0.076 0.000 2.334 700 L HA 0.597 4.940 4.340 0.004 0.000 0.270 700 L C 0.400 177.284 176.870 0.022 0.000 1.018 700 L CA -0.855 54.029 54.840 0.072 0.000 0.811 700 L CB 2.173 44.279 42.059 0.078 0.000 1.271 700 L HN 0.648 nan 8.230 nan 0.000 0.443 701 T N -1.513 113.062 114.554 0.036 0.000 2.908 701 T HA 0.597 4.949 4.350 0.004 0.000 0.290 701 T C -2.697 172.044 174.700 0.070 0.000 1.034 701 T CA -2.178 59.934 62.100 0.021 0.000 1.010 701 T CB 1.741 70.627 68.868 0.031 0.000 1.068 701 T HN 0.187 nan 8.240 nan 0.000 0.481 702 P HA 0.335 nan 4.420 nan 0.000 0.269 702 P C -0.520 176.693 177.300 -0.145 0.000 1.217 702 P CA -0.119 62.938 63.100 -0.073 0.000 0.783 702 P CB 0.428 32.067 31.700 -0.101 0.000 0.898 703 S N -0.245 115.311 115.700 -0.241 0.000 2.588 703 S HA 0.627 5.099 4.470 0.004 0.000 0.269 703 S C -1.436 172.920 174.600 -0.407 0.000 1.157 703 S CA -0.855 57.187 58.200 -0.264 0.000 0.824 703 S CB 0.618 63.742 63.200 -0.125 0.000 1.126 703 S HN 0.121 nan 8.310 nan 0.000 0.464 704 F N 1.389 121.264 119.950 -0.125 0.000 2.420 704 F HA 0.638 5.167 4.527 0.004 0.000 0.342 704 F C 0.813 176.509 175.800 -0.173 0.000 1.113 704 F CA -0.193 57.729 58.000 -0.129 0.000 1.059 704 F CB 1.403 40.297 39.000 -0.177 0.000 1.128 704 F HN 0.511 nan 8.300 nan 0.000 0.475 705 E N 2.188 122.411 120.200 0.039 0.000 2.359 705 E HA 0.304 4.656 4.350 0.004 0.000 0.266 705 E C -1.219 175.370 176.600 -0.017 0.000 0.920 705 E CA -0.861 55.496 56.400 -0.072 0.000 0.788 705 E CB 1.973 31.657 29.700 -0.026 0.000 1.279 705 E HN 0.519 nan 8.360 nan 0.000 0.438 706 Y N 0.696 121.004 120.300 0.013 0.000 2.298 706 Y HA 0.195 4.747 4.550 0.004 0.000 0.329 706 Y C 0.942 176.828 175.900 -0.022 0.000 1.293 706 Y CA -0.347 57.749 58.100 -0.006 0.000 1.388 706 Y CB 1.198 39.643 38.460 -0.024 0.000 1.309 706 Y HN 0.298 nan 8.280 nan 0.000 0.544 707 Q N 0.720 120.604 119.800 0.139 0.000 2.462 707 Q HA 0.529 4.872 4.340 0.004 0.000 0.285 707 Q C -3.113 172.834 176.000 -0.087 0.000 1.035 707 Q CA -2.461 53.350 55.803 0.012 0.000 0.799 707 Q CB 1.616 30.349 28.738 -0.008 0.000 1.452 707 Q HN 0.296 nan 8.270 nan 0.000 0.404 708 P HA 0.075 nan 4.420 nan 0.000 0.269 708 P C -0.914 176.144 177.300 -0.404 0.000 1.209 708 P CA -0.009 62.950 63.100 -0.236 0.000 0.776 708 P CB 0.382 31.962 31.700 -0.200 0.000 0.876 709 D N 3.635 123.674 120.400 -0.602 0.000 2.488 709 D HA -0.032 4.611 4.640 0.004 0.000 0.238 709 D C -1.059 174.575 176.300 -1.110 0.000 1.138 709 D CA -0.882 52.465 54.000 -1.088 0.000 0.873 709 D CB 0.365 40.063 40.800 -1.837 0.000 1.183 709 D HN 0.276 nan 8.370 nan 0.000 0.458 710 P HA -0.151 nan 4.420 nan 0.000 0.216 710 P C 1.431 178.155 177.300 -0.961 0.000 1.150 710 P CA 1.238 63.687 63.100 -1.084 0.000 0.837 710 P CB -0.164 30.568 31.700 -1.612 0.000 0.786 711 W N 0.608 121.414 121.300 -0.822 0.000 2.468 711 W HA 0.022 4.685 4.660 0.004 0.000 0.262 711 W C 1.361 177.887 176.519 0.013 0.000 1.241 711 W CA 0.466 57.672 57.345 -0.231 0.000 1.232 711 W CB -2.111 27.418 29.460 0.114 0.000 1.124 711 W HN -0.146 nan 8.180 nan 0.000 0.597 712 N N 0.324 118.874 118.700 -0.250 0.000 2.416 712 N HA -0.061 4.682 4.740 0.004 0.000 0.177 712 N C 1.626 177.111 175.510 -0.041 0.000 1.036 712 N CA 2.181 55.181 53.050 -0.083 0.000 0.901 712 N CB -0.346 38.016 38.487 -0.208 0.000 0.976 712 N HN 0.496 nan 8.380 nan 0.000 0.444 713 T N -3.654 110.841 114.554 -0.099 0.000 2.959 713 T HA 0.060 4.412 4.350 0.004 0.000 0.254 713 T C 0.542 175.244 174.700 0.004 0.000 1.003 713 T CA -0.251 61.819 62.100 -0.050 0.000 0.950 713 T CB -0.201 68.609 68.868 -0.097 0.000 1.090 713 T HN 0.057 nan 8.240 nan 0.000 0.503 714 H N 1.844 120.857 119.070 -0.095 0.000 2.964 714 H HA 0.412 4.971 4.556 0.004 0.000 0.328 714 H C -0.494 174.796 175.328 -0.063 0.000 1.030 714 H CA -0.258 55.725 56.048 -0.109 0.000 1.445 714 H CB 0.501 30.178 29.762 -0.143 0.000 1.449 714 H HN 0.053 nan 8.280 nan 0.000 0.581 715 V N 7.400 126.916 119.914 -0.662 0.000 2.339 715 V HA 0.007 4.130 4.120 0.004 0.000 0.261 715 V C -0.214 175.435 176.094 -0.742 0.000 1.058 715 V CA -0.523 61.510 62.300 -0.445 0.000 0.897 715 V CB -0.754 30.928 31.823 -0.236 0.000 1.052 715 V HN 0.730 nan 8.190 nan 0.000 0.480 716 W N 4.765 125.831 121.300 -0.390 0.000 2.251 716 W HA 0.225 4.887 4.660 0.004 0.000 0.327 716 W C 1.363 177.823 176.519 -0.099 0.000 1.361 716 W CA -0.245 56.995 57.345 -0.175 0.000 1.234 716 W CB 0.536 30.009 29.460 0.021 0.000 1.212 716 W HN 0.483 nan 8.180 nan 0.000 0.557 717 K N 2.687 123.189 120.400 0.171 0.000 2.352 717 K HA 0.301 4.624 4.320 0.004 0.000 0.194 717 K C 0.943 177.621 176.600 0.131 0.000 1.038 717 K CA 0.550 56.897 56.287 0.101 0.000 1.023 717 K CB 0.311 32.840 32.500 0.049 0.000 0.840 717 K HN 0.748 nan 8.250 nan 0.000 0.519 718 G N 0.000 108.928 108.800 0.213 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.184 45.100 0.140 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925