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 1zzr_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP 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 MGTEIGVRNY 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 0.000 176.306 176.300 0.009 0.000 0.893 299 R CA 0.000 56.167 56.100 0.112 0.000 0.921 299 R CB 0.000 30.370 30.300 0.117 0.000 0.687 300 F N 3.665 123.679 119.950 0.108 0.000 2.520 300 F HA 0.576 5.106 4.527 0.004 0.000 0.322 300 F C -0.257 175.586 175.800 0.073 0.000 1.103 300 F CA -0.694 57.380 58.000 0.123 0.000 0.926 300 F CB 1.845 40.887 39.000 0.070 0.000 1.154 300 F HN 0.121 nan 8.300 nan 0.000 0.453 301 L N 3.679 125.014 121.223 0.187 0.000 2.356 301 L HA 0.513 4.856 4.340 0.004 0.000 0.277 301 L C -0.677 176.274 176.870 0.135 0.000 0.996 301 L CA -0.803 54.072 54.840 0.058 0.000 0.822 301 L CB 2.046 43.994 42.059 -0.184 0.000 1.256 301 L HN 0.568 nan 8.230 nan 0.000 0.413 302 K N 2.955 123.422 120.400 0.112 0.000 2.138 302 K HA 0.683 5.006 4.320 0.004 0.000 0.263 302 K C -0.812 175.838 176.600 0.083 0.000 0.965 302 K CA -0.732 55.618 56.287 0.106 0.000 0.868 302 K CB 2.630 35.169 32.500 0.065 0.000 1.083 302 K HN 0.385 nan 8.250 nan 0.000 0.443 303 V N -0.858 119.093 119.914 0.061 0.000 2.769 303 V HA 0.599 4.722 4.120 0.004 0.000 0.312 303 V C -0.683 175.399 176.094 -0.020 0.000 1.061 303 V CA -0.964 61.365 62.300 0.048 0.000 0.931 303 V CB 1.614 33.472 31.823 0.059 0.000 1.010 303 V HN 0.809 nan 8.190 nan 0.000 0.433 304 K N 2.748 123.153 120.400 0.009 0.000 2.318 304 K HA 0.466 4.789 4.320 0.004 0.000 0.249 304 K C -1.076 175.512 176.600 -0.020 0.000 0.942 304 K CA -0.714 55.510 56.287 -0.105 0.000 0.808 304 K CB 2.123 34.442 32.500 -0.301 0.000 1.189 304 K HN 0.877 nan 8.250 nan 0.000 0.428 305 N N 3.752 122.416 118.700 -0.061 0.000 2.437 305 N HA 0.115 4.857 4.740 0.004 0.000 0.259 305 N C -0.438 175.089 175.510 0.028 0.000 0.983 305 N CA -0.356 52.752 53.050 0.096 0.000 0.937 305 N CB 0.471 39.001 38.487 0.071 0.000 1.122 305 N HN 0.667 nan 8.380 nan 0.000 0.499 306 W N 1.994 123.375 121.300 0.135 0.000 3.077 306 W HA 0.152 4.813 4.660 0.003 0.000 0.245 306 W C 1.926 178.516 176.519 0.117 0.000 1.316 306 W CA -0.164 57.257 57.345 0.128 0.000 1.537 306 W CB 0.285 29.839 29.460 0.156 0.000 1.131 306 W HN 0.661 nan 8.180 nan 0.000 0.695 307 E N -0.356 119.999 120.200 0.259 0.000 2.307 307 E HA -0.080 4.273 4.350 0.004 0.000 0.195 307 E C 1.770 178.393 176.600 0.038 0.000 0.975 307 E CA 1.550 58.000 56.400 0.084 0.000 0.878 307 E CB 0.250 29.923 29.700 -0.045 0.000 0.845 307 E HN 0.184 nan 8.360 nan 0.000 0.488 308 T N -3.041 111.535 114.554 0.036 0.000 3.040 308 T HA 0.147 4.500 4.350 0.004 0.000 0.266 308 T C 0.325 175.002 174.700 -0.038 0.000 1.005 308 T CA 0.292 62.392 62.100 -0.000 0.000 0.906 308 T CB 0.408 69.280 68.868 0.005 0.000 1.082 308 T HN -0.012 nan 8.240 nan 0.000 0.531 309 D N 0.250 120.604 120.400 -0.077 0.000 3.046 309 D HA -0.125 4.518 4.640 0.004 0.000 0.210 309 D C -0.067 176.151 176.300 -0.137 0.000 1.124 309 D CA 0.548 54.458 54.000 -0.151 0.000 0.986 309 D CB -1.833 38.895 40.800 -0.121 0.000 1.118 309 D HN 0.468 nan 8.370 nan 0.000 0.416 310 V N 0.742 120.598 119.914 -0.097 0.000 2.572 310 V HA 0.216 4.338 4.120 0.004 0.000 0.291 310 V C 0.908 176.932 176.094 -0.117 0.000 1.039 310 V CA -0.084 62.162 62.300 -0.090 0.000 1.055 310 V CB 1.713 33.495 31.823 -0.067 0.000 0.969 310 V HN -0.051 nan 8.190 nan 0.000 0.482 311 V N 6.801 126.649 119.914 -0.109 0.000 2.495 311 V HA 0.529 4.652 4.120 0.004 0.000 0.298 311 V C -0.155 175.881 176.094 -0.096 0.000 1.031 311 V CA -0.510 61.725 62.300 -0.107 0.000 0.871 311 V CB 1.740 33.507 31.823 -0.093 0.000 0.988 311 V HN 0.628 nan 8.190 nan 0.000 0.432 312 L N 3.209 124.354 121.223 -0.131 0.000 2.333 312 L HA 0.731 5.074 4.340 0.004 0.000 0.269 312 L C -0.056 176.859 176.870 0.076 0.000 1.010 312 L CA -0.468 54.295 54.840 -0.128 0.000 0.818 312 L CB 2.488 44.196 42.059 -0.584 0.000 1.306 312 L HN 0.547 nan 8.230 nan 0.000 0.430 313 T N -0.309 114.396 114.554 0.252 0.000 2.823 313 T HA 0.275 4.628 4.350 0.004 0.000 0.279 313 T C -1.001 173.944 174.700 0.410 0.000 0.998 313 T CA -0.510 61.780 62.100 0.318 0.000 0.994 313 T CB 1.740 70.782 68.868 0.291 0.000 0.960 313 T HN 0.471 nan 8.240 nan 0.000 0.448 314 D N 1.904 122.501 120.400 0.328 0.000 2.425 314 D HA 0.264 4.907 4.640 0.004 0.000 0.240 314 D C 0.680 177.068 176.300 0.148 0.000 1.080 314 D CA -0.465 53.644 54.000 0.181 0.000 0.836 314 D CB 1.733 42.651 40.800 0.197 0.000 1.125 314 D HN 0.634 nan 8.370 nan 0.000 0.525 315 T N 1.099 115.625 114.554 -0.047 0.000 2.969 315 T HA -0.031 4.321 4.350 0.004 0.000 0.250 315 T C 1.904 176.383 174.700 -0.369 0.000 1.021 315 T CA -0.204 61.720 62.100 -0.294 0.000 1.003 315 T CB 0.147 68.786 68.868 -0.381 0.000 1.040 315 T HN 0.251 nan 8.240 nan 0.000 0.492 316 L N 3.389 124.481 121.223 -0.219 0.000 2.081 316 L HA -0.162 4.180 4.340 0.004 0.000 0.212 316 L C 2.617 179.249 176.870 -0.396 0.000 1.080 316 L CA 2.003 56.714 54.840 -0.215 0.000 0.754 316 L CB -0.958 41.060 42.059 -0.068 0.000 0.893 316 L HN 0.591 nan 8.230 nan 0.000 0.433 317 H N -1.106 117.584 119.070 -0.634 0.000 2.518 317 H HA -0.177 4.382 4.556 0.004 0.000 0.294 317 H C 1.941 176.925 175.328 -0.574 0.000 1.083 317 H CA 1.598 56.963 56.048 -1.139 0.000 1.264 317 H CB -0.808 28.361 29.762 -0.988 0.000 1.370 317 H HN 0.457 nan 8.280 nan 0.000 0.560 318 L N 0.284 120.918 121.223 -0.982 0.000 2.275 318 L HA -0.083 4.260 4.340 0.004 0.000 0.215 318 L C 1.842 178.500 176.870 -0.354 0.000 1.119 318 L CA 0.877 55.331 54.840 -0.644 0.000 0.790 318 L CB -0.191 41.506 42.059 -0.603 0.000 0.919 318 L HN 0.081 nan 8.230 nan 0.000 0.443 319 K N -0.174 120.043 120.400 -0.306 0.000 2.444 319 K HA 0.109 4.432 4.320 0.004 0.000 0.193 319 K C 0.728 177.255 176.600 -0.121 0.000 1.024 319 K CA 0.080 56.263 56.287 -0.174 0.000 1.077 319 K CB 0.171 32.593 32.500 -0.129 0.000 0.833 319 K HN 0.025 nan 8.250 nan 0.000 0.517 320 S N 1.407 117.008 115.700 -0.165 0.000 2.481 320 S HA 0.103 4.575 4.470 0.004 0.000 0.276 320 S C 1.192 175.766 174.600 -0.044 0.000 1.247 320 S CA -0.128 58.028 58.200 -0.073 0.000 1.053 320 S CB 0.571 63.707 63.200 -0.107 0.000 0.925 320 S HN 0.447 nan 8.310 nan 0.000 0.491 321 T N 4.134 118.682 114.554 -0.010 0.000 3.053 321 T HA 0.285 4.637 4.350 0.004 0.000 0.236 321 T C 1.009 175.712 174.700 0.005 0.000 0.996 321 T CA -0.225 61.870 62.100 -0.008 0.000 1.185 321 T CB -0.668 68.197 68.868 -0.005 0.000 0.892 321 T HN 0.526 nan 8.240 nan 0.000 0.432 322 L N 2.055 123.286 121.223 0.014 0.000 2.503 322 L HA 0.183 4.526 4.340 0.004 0.000 0.287 322 L C 0.655 177.538 176.870 0.022 0.000 1.252 322 L CA 0.050 54.898 54.840 0.014 0.000 0.835 322 L CB 0.018 42.084 42.059 0.011 0.000 1.099 322 L HN 0.392 nan 8.230 nan 0.000 0.516 323 E N -0.411 119.799 120.200 0.017 0.000 2.314 323 E HA 0.122 4.474 4.350 0.004 0.000 0.262 323 E C 0.536 177.153 176.600 0.028 0.000 1.093 323 E CA 0.152 56.565 56.400 0.021 0.000 0.908 323 E CB 1.177 30.886 29.700 0.015 0.000 1.091 323 E HN 0.733 nan 8.360 nan 0.000 0.425 324 T N -2.147 112.427 114.554 0.034 0.000 3.023 324 T HA 0.249 4.602 4.350 0.004 0.000 0.249 324 T C 1.344 176.063 174.700 0.032 0.000 1.050 324 T CA 0.411 62.533 62.100 0.038 0.000 1.088 324 T CB 0.328 69.228 68.868 0.052 0.000 0.946 324 T HN 0.755 nan 8.240 nan 0.000 0.480 325 G N 0.359 109.176 108.800 0.028 0.000 2.213 325 G HA2 -0.203 3.759 3.960 0.004 0.000 0.226 325 G HA3 -0.203 3.759 3.960 0.004 0.000 0.226 325 G C 0.207 175.124 174.900 0.029 0.000 0.992 325 G CA -0.215 44.903 45.100 0.029 0.000 0.632 325 G HN 0.752 nan 8.290 nan 0.000 0.511 326 C N 1.192 120.510 119.300 0.029 0.000 2.349 326 C HA 0.974 5.437 4.460 0.004 0.000 0.361 326 C C 0.921 175.920 174.990 0.015 0.000 1.189 326 C CA 0.432 59.466 59.018 0.027 0.000 2.155 326 C CB 1.167 28.926 27.740 0.031 0.000 2.336 326 C HN 0.977 nan 8.230 nan 0.000 0.540 327 T N -1.487 113.074 114.554 0.012 0.000 2.716 327 T HA 0.415 4.767 4.350 0.004 0.000 0.286 327 T C 0.197 174.887 174.700 -0.017 0.000 1.052 327 T CA -0.441 61.648 62.100 -0.018 0.000 1.024 327 T CB 1.032 69.879 68.868 -0.035 0.000 1.349 327 T HN 0.484 nan 8.240 nan 0.000 0.525 328 E N -0.576 119.576 120.200 -0.081 0.000 2.418 328 E HA 0.048 4.400 4.350 0.004 0.000 0.197 328 E C 1.248 177.913 176.600 0.109 0.000 1.026 328 E CA 1.087 57.464 56.400 -0.038 0.000 0.862 328 E CB -0.325 29.305 29.700 -0.116 0.000 0.799 328 E HN 0.776 nan 8.360 nan 0.000 0.518 329 H N -1.212 117.862 119.070 0.007 0.000 2.705 329 H HA 0.413 4.972 4.556 0.004 0.000 0.269 329 H C 0.041 175.372 175.328 0.005 0.000 0.998 329 H CA -0.279 55.772 56.048 0.005 0.000 1.193 329 H CB 1.298 31.063 29.762 0.006 0.000 1.485 329 H HN 0.016 nan 8.280 nan 0.000 0.521 330 I N 0.366 121.008 120.570 0.120 0.000 2.743 330 I HA 0.194 4.366 4.170 0.004 0.000 0.292 330 I C -1.522 174.623 176.117 0.047 0.000 1.343 330 I CA -0.814 60.529 61.300 0.070 0.000 1.038 330 I CB 1.995 40.035 38.000 0.066 0.000 1.311 330 I HN 0.042 nan 8.210 nan 0.000 0.426 331 C N 7.812 127.132 119.300 0.034 0.000 2.319 331 C HA 0.564 5.026 4.460 0.004 0.000 0.335 331 C C 0.792 175.801 174.990 0.032 0.000 1.274 331 C CA -0.498 58.536 59.018 0.028 0.000 1.806 331 C CB 0.761 28.509 27.740 0.013 0.000 2.329 331 C HN 0.811 nan 8.230 nan 0.000 0.524 332 M N 4.681 124.305 119.600 0.039 0.000 2.589 332 M HA 0.188 4.670 4.480 0.004 0.000 0.344 332 M C 1.800 178.137 176.300 0.061 0.000 1.168 332 M CA 0.091 55.420 55.300 0.048 0.000 0.956 332 M CB -0.242 32.386 32.600 0.047 0.000 1.370 332 M HN 0.996 nan 8.290 nan 0.000 0.518 333 G N 1.506 110.341 108.800 0.058 0.000 2.499 333 G HA2 -0.224 3.739 3.960 0.004 0.000 0.221 333 G HA3 -0.224 3.739 3.960 0.004 0.000 0.221 333 G C 1.397 176.368 174.900 0.120 0.000 1.109 333 G CA 1.589 46.736 45.100 0.079 0.000 0.749 333 G HN 0.584 nan 8.290 nan 0.000 0.568 334 S N -0.461 115.305 115.700 0.110 0.000 2.557 334 S HA 0.385 4.857 4.470 0.004 0.000 0.223 334 S C 0.574 175.263 174.600 0.148 0.000 0.969 334 S CA -0.671 57.615 58.200 0.143 0.000 0.927 334 S CB 0.167 63.431 63.200 0.106 0.000 0.806 334 S HN 0.019 nan 8.310 nan 0.000 0.489 335 I N 2.596 123.242 120.570 0.126 0.000 2.441 335 I HA 0.171 4.343 4.170 0.004 0.000 0.287 335 I C 1.653 177.865 176.117 0.159 0.000 1.049 335 I CA -0.226 61.144 61.300 0.118 0.000 1.381 335 I CB 0.826 38.877 38.000 0.085 0.000 1.409 335 I HN 0.016 nan 8.210 nan 0.000 0.523 336 V N 7.257 127.275 119.914 0.174 0.000 2.307 336 V HA -0.147 3.976 4.120 0.004 0.000 0.245 336 V C 1.076 177.269 176.094 0.164 0.000 1.045 336 V CA 1.493 63.928 62.300 0.224 0.000 1.024 336 V CB -0.306 31.635 31.823 0.197 0.000 0.651 336 V HN 0.553 nan 8.190 nan 0.000 0.449 337 L N 1.176 122.460 121.223 0.102 0.000 2.457 337 L HA 0.427 4.770 4.340 0.004 0.000 0.252 337 L C -2.190 174.728 176.870 0.081 0.000 1.132 337 L CA -1.376 53.525 54.840 0.102 0.000 0.938 337 L CB 0.489 42.562 42.059 0.024 0.000 1.246 337 L HN 0.200 nan 8.230 nan 0.000 0.476 349 R N 2.991 123.486 120.500 -0.009 0.000 2.637 349 R HA 0.644 4.986 4.340 0.004 0.000 0.269 349 R C -0.004 176.305 176.300 0.015 0.000 1.089 349 R CA -0.097 56.005 56.100 0.003 0.000 1.177 349 R CB 1.179 31.481 30.300 0.004 0.000 1.091 349 R HN 0.747 nan 8.270 nan 0.000 0.540 350 T N 1.232 115.800 114.554 0.023 0.000 2.929 350 T HA 0.176 4.529 4.350 0.004 0.000 0.284 350 T C 1.035 175.762 174.700 0.045 0.000 1.014 350 T CA -0.793 61.325 62.100 0.029 0.000 1.051 350 T CB 1.618 70.500 68.868 0.024 0.000 1.028 350 T HN 0.411 nan 8.240 nan 0.000 0.485 351 K N 0.928 121.356 120.400 0.046 0.000 2.160 351 K HA -0.207 4.116 4.320 0.004 0.000 0.206 351 K C 1.704 178.348 176.600 0.073 0.000 1.047 351 K CA 1.690 58.015 56.287 0.063 0.000 0.930 351 K CB -0.083 32.442 32.500 0.042 0.000 0.720 351 K HN 0.599 nan 8.250 nan 0.000 0.450 352 D N 1.414 121.846 120.400 0.053 0.000 2.092 352 D HA -0.195 4.448 4.640 0.004 0.000 0.193 352 D C 1.937 178.276 176.300 0.066 0.000 0.994 352 D CA 1.554 55.586 54.000 0.052 0.000 0.828 352 D CB 0.072 40.892 40.800 0.034 0.000 0.963 352 D HN 0.280 nan 8.370 nan 0.000 0.450 353 Q N -0.633 119.200 119.800 0.056 0.000 2.403 353 Q HA 0.009 4.352 4.340 0.004 0.000 0.203 353 Q C 1.866 177.903 176.000 0.061 0.000 0.932 353 Q CA 0.107 55.941 55.803 0.051 0.000 0.945 353 Q CB 0.094 28.852 28.738 0.033 0.000 1.045 353 Q HN 0.336 nan 8.270 nan 0.000 0.511 354 L N 0.115 121.390 121.223 0.088 0.000 2.084 354 L HA 0.090 4.432 4.340 0.004 0.000 0.202 354 L C 2.057 178.992 176.870 0.108 0.000 1.074 354 L CA 1.270 56.175 54.840 0.108 0.000 0.757 354 L CB -0.765 41.377 42.059 0.139 0.000 0.918 354 L HN 0.127 nan 8.230 nan 0.000 0.444 355 F N 1.995 121.953 119.950 0.014 0.000 2.161 355 F HA -0.104 4.425 4.527 0.004 0.000 0.300 355 F C -0.613 175.187 175.800 -0.000 0.000 1.089 355 F CA 1.675 59.661 58.000 -0.022 0.000 1.282 355 F CB -1.453 37.525 39.000 -0.038 0.000 1.010 355 F HN 0.192 nan 8.300 nan 0.000 0.485 356 P HA -0.184 nan 4.420 nan 0.000 0.216 356 P C 2.151 179.371 177.300 -0.133 0.000 1.153 356 P CA 1.667 64.702 63.100 -0.108 0.000 0.848 356 P CB -0.211 31.496 31.700 0.013 0.000 0.787 357 L N -0.478 120.709 121.223 -0.060 0.000 2.046 357 L HA -0.150 4.192 4.340 0.004 0.000 0.208 357 L C 2.838 179.709 176.870 0.002 0.000 1.077 357 L CA 1.693 56.529 54.840 -0.007 0.000 0.747 357 L CB -1.285 40.790 42.059 0.026 0.000 0.896 357 L HN -0.045 nan 8.230 nan 0.000 0.432 358 A N 0.247 123.019 122.820 -0.080 0.000 1.877 358 A HA -0.273 4.049 4.320 0.004 0.000 0.216 358 A C 2.395 179.891 177.584 -0.146 0.000 1.186 358 A CA 2.091 54.079 52.037 -0.082 0.000 0.620 358 A CB -0.516 18.235 19.000 -0.415 0.000 0.822 358 A HN 0.335 nan 8.150 nan 0.000 0.443 359 K N -0.040 120.079 120.400 -0.467 0.000 2.044 359 K HA -0.238 4.085 4.320 0.004 0.000 0.210 359 K C 1.922 178.478 176.600 -0.075 0.000 1.049 359 K CA 1.920 57.985 56.287 -0.370 0.000 0.927 359 K CB -0.257 31.919 32.500 -0.541 0.000 0.713 359 K HN 0.662 nan 8.250 nan 0.000 0.443 360 E N -0.235 119.949 120.200 -0.028 0.000 2.058 360 E HA -0.226 4.127 4.350 0.004 0.000 0.194 360 E C 1.957 178.616 176.600 0.098 0.000 0.997 360 E CA 1.435 57.864 56.400 0.047 0.000 0.801 360 E CB -0.325 29.405 29.700 0.050 0.000 0.746 360 E HN 0.342 nan 8.360 nan 0.000 0.450 361 F N 1.814 121.778 119.950 0.022 0.000 2.075 361 F HA -0.178 4.351 4.527 0.004 0.000 0.297 361 F C 2.014 177.876 175.800 0.103 0.000 1.113 361 F CA 1.378 59.423 58.000 0.075 0.000 1.218 361 F CB -0.290 38.764 39.000 0.091 0.000 0.984 361 F HN -0.111 nan 8.300 nan 0.000 0.472 362 L N 0.024 121.230 121.223 -0.028 0.000 2.079 362 L HA -0.244 4.099 4.340 0.004 0.000 0.210 362 L C 2.189 179.042 176.870 -0.028 0.000 1.081 362 L CA 1.496 56.325 54.840 -0.018 0.000 0.752 362 L CB -0.894 41.258 42.059 0.156 0.000 0.896 362 L HN 0.123 nan 8.230 nan 0.000 0.433 363 D N -0.269 120.153 120.400 0.038 0.000 2.117 363 D HA -0.191 4.451 4.640 0.004 0.000 0.197 363 D C 2.322 178.644 176.300 0.035 0.000 0.987 363 D CA 1.133 55.217 54.000 0.139 0.000 0.829 363 D CB -0.141 40.845 40.800 0.310 0.000 0.961 363 D HN 0.397 nan 8.370 nan 0.000 0.460 364 Q N -0.772 118.979 119.800 -0.081 0.000 2.084 364 Q HA -0.187 4.156 4.340 0.004 0.000 0.202 364 Q C 2.043 177.829 176.000 -0.357 0.000 0.978 364 Q CA 1.071 56.786 55.803 -0.146 0.000 0.844 364 Q CB -0.245 28.445 28.738 -0.080 0.000 0.898 364 Q HN 0.376 nan 8.270 nan 0.000 0.426 365 Y N -0.061 119.787 120.300 -0.752 0.000 2.145 365 Y HA -0.286 4.267 4.550 0.004 0.000 0.286 365 Y C 1.644 177.056 175.900 -0.813 0.000 1.145 365 Y CA 1.526 58.930 58.100 -1.160 0.000 1.148 365 Y CB -0.419 37.306 38.460 -1.224 0.000 0.981 365 Y HN 0.089 nan 8.280 nan 0.000 0.507 366 Y N -0.375 119.496 120.300 -0.715 0.000 2.352 366 Y HA -0.170 4.383 4.550 0.004 0.000 0.292 366 Y C 2.742 178.400 175.900 -0.404 0.000 1.136 366 Y CA 1.616 59.302 58.100 -0.689 0.000 1.227 366 Y CB -0.420 37.524 38.460 -0.860 0.000 0.991 366 Y HN 0.093 nan 8.280 nan 0.000 0.545 367 S N -0.762 114.853 115.700 -0.141 0.000 2.387 367 S HA -0.196 4.277 4.470 0.004 0.000 0.226 367 S C 2.283 176.769 174.600 -0.189 0.000 1.026 367 S CA 1.226 59.377 58.200 -0.082 0.000 0.972 367 S CB -0.560 62.573 63.200 -0.111 0.000 0.814 367 S HN 0.635 nan 8.310 nan 0.000 0.477 368 S N 2.694 118.208 115.700 -0.311 0.000 2.400 368 S HA -0.099 4.374 4.470 0.004 0.000 0.232 368 S C 1.658 176.096 174.600 -0.271 0.000 1.025 368 S CA 1.262 59.315 58.200 -0.246 0.000 0.993 368 S CB -0.840 62.196 63.200 -0.273 0.000 0.808 368 S HN 0.721 nan 8.310 nan 0.000 0.478 369 I N -2.995 117.302 120.570 -0.455 0.000 3.861 369 I HA 0.380 4.552 4.170 0.004 0.000 0.329 369 I C -0.310 175.683 176.117 -0.206 0.000 1.321 369 I CA -0.462 60.620 61.300 -0.364 0.000 1.126 369 I CB -0.189 37.473 38.000 -0.564 0.000 1.018 369 I HN -0.105 nan 8.210 nan 0.000 0.407 370 K N 2.245 122.558 120.400 -0.145 0.000 3.162 370 K HA -0.142 4.181 4.320 0.004 0.000 0.268 370 K C -0.187 176.406 176.600 -0.011 0.000 1.062 370 K CA 0.444 56.699 56.287 -0.055 0.000 0.769 370 K CB -1.571 30.903 32.500 -0.044 0.000 1.274 370 K HN 0.580 nan 8.250 nan 0.000 0.478 371 R N -0.279 120.233 120.500 0.019 0.000 2.599 371 R HA 0.170 4.513 4.340 0.004 0.000 0.451 371 R C -0.091 176.317 176.300 0.179 0.000 0.988 371 R CA -0.488 55.672 56.100 0.100 0.000 1.085 371 R CB -0.120 30.258 30.300 0.130 0.000 1.452 371 R HN 0.157 nan 8.270 nan 0.000 0.596 372 F N 1.118 121.090 119.950 0.036 0.000 2.529 372 F HA 0.310 4.839 4.527 0.004 0.000 0.365 372 F C 1.488 177.395 175.800 0.178 0.000 1.102 372 F CA 1.842 59.906 58.000 0.107 0.000 1.271 372 F CB 0.807 39.825 39.000 0.031 0.000 1.120 372 F HN 0.547 nan 8.300 nan 0.000 0.579 373 G N 3.017 111.664 108.800 -0.255 0.000 2.212 373 G HA2 -0.327 3.635 3.960 0.004 0.000 0.266 373 G HA3 -0.327 3.635 3.960 0.004 0.000 0.266 373 G C 0.435 175.238 174.900 -0.161 0.000 0.978 373 G CA 0.443 45.358 45.100 -0.310 0.000 0.632 373 G HN 1.192 nan 8.290 nan 0.000 0.537 374 S N -0.419 115.247 115.700 -0.057 0.000 2.598 374 S HA 0.375 4.847 4.470 0.004 0.000 0.256 374 S C 1.399 175.935 174.600 -0.107 0.000 1.350 374 S CA 0.806 58.980 58.200 -0.044 0.000 0.984 374 S CB 1.284 64.498 63.200 0.023 0.000 0.930 374 S HN 0.524 nan 8.310 nan 0.000 0.577 375 K N 0.198 120.556 120.400 -0.071 0.000 2.103 375 K HA -0.011 4.311 4.320 0.004 0.000 0.204 375 K C 2.250 178.795 176.600 -0.092 0.000 1.052 375 K CA 0.994 57.230 56.287 -0.085 0.000 0.945 375 K CB -0.818 31.652 32.500 -0.049 0.000 0.722 375 K HN 0.738 nan 8.250 nan 0.000 0.443 376 A N 0.503 123.294 122.820 -0.048 0.000 1.972 376 A HA -0.218 4.105 4.320 0.004 0.000 0.219 376 A C 1.977 179.437 177.584 -0.207 0.000 1.169 376 A CA 1.643 53.670 52.037 -0.016 0.000 0.635 376 A CB -0.829 18.249 19.000 0.131 0.000 0.810 376 A HN 0.611 nan 8.150 nan 0.000 0.446 377 H N -1.342 117.361 119.070 -0.612 0.000 2.299 377 H HA -0.086 4.472 4.556 0.004 0.000 0.302 377 H C 2.041 176.993 175.328 -0.627 0.000 1.078 377 H CA 1.378 56.708 56.048 -1.196 0.000 1.323 377 H CB -0.073 29.077 29.762 -1.020 0.000 1.381 377 H HN 0.315 nan 8.280 nan 0.000 0.498 378 M N 0.982 120.311 119.600 -0.452 0.000 2.117 378 M HA -0.150 4.333 4.480 0.004 0.000 0.262 378 M C 1.642 177.819 176.300 -0.204 0.000 1.065 378 M CA 1.134 56.205 55.300 -0.382 0.000 1.114 378 M CB -0.760 31.656 32.600 -0.306 0.000 1.361 378 M HN 0.351 nan 8.290 nan 0.000 0.408 379 D N -0.187 120.123 120.400 -0.150 0.000 2.117 379 D HA -0.160 4.483 4.640 0.004 0.000 0.197 379 D C 2.094 178.368 176.300 -0.044 0.000 0.987 379 D CA 1.129 55.082 54.000 -0.078 0.000 0.829 379 D CB -0.310 40.463 40.800 -0.046 0.000 0.961 379 D HN 0.166 nan 8.370 nan 0.000 0.460 380 R N 0.809 121.282 120.500 -0.045 0.000 2.073 380 R HA -0.015 4.327 4.340 0.004 0.000 0.234 380 R C 2.327 178.652 176.300 0.042 0.000 1.134 380 R CA 0.930 57.050 56.100 0.034 0.000 0.952 380 R CB -0.832 29.532 30.300 0.107 0.000 0.850 380 R HN 0.179 nan 8.270 nan 0.000 0.433 381 L N 0.228 121.458 121.223 0.012 0.000 2.042 381 L HA -0.173 4.170 4.340 0.004 0.000 0.210 381 L C 2.583 179.527 176.870 0.123 0.000 1.076 381 L CA 2.038 56.933 54.840 0.091 0.000 0.749 381 L CB -0.562 41.517 42.059 0.034 0.000 0.893 381 L HN 0.420 nan 8.230 nan 0.000 0.432 382 E N 0.228 120.433 120.200 0.009 0.000 2.072 382 E HA -0.276 4.076 4.350 0.004 0.000 0.191 382 E C 2.108 178.694 176.600 -0.024 0.000 0.985 382 E CA 1.239 57.617 56.400 -0.037 0.000 0.801 382 E CB 0.063 29.727 29.700 -0.061 0.000 0.750 382 E HN 0.444 nan 8.360 nan 0.000 0.452 383 E N -0.109 120.093 120.200 0.004 0.000 2.051 383 E HA -0.180 4.172 4.350 0.004 0.000 0.192 383 E C 2.096 178.714 176.600 0.030 0.000 0.991 383 E CA 1.430 57.841 56.400 0.018 0.000 0.799 383 E CB 0.131 29.854 29.700 0.039 0.000 0.748 383 E HN 0.163 nan 8.360 nan 0.000 0.449 384 V N 1.618 121.557 119.914 0.041 0.000 2.358 384 V HA -0.265 3.857 4.120 0.004 0.000 0.246 384 V C 2.327 178.443 176.094 0.037 0.000 1.047 384 V CA 2.086 64.381 62.300 -0.009 0.000 1.035 384 V CB -0.819 30.905 31.823 -0.164 0.000 0.658 384 V HN 0.427 nan 8.190 nan 0.000 0.452 385 N N -0.026 118.718 118.700 0.074 0.000 2.084 385 N HA -0.225 4.517 4.740 0.004 0.000 0.190 385 N C 1.951 177.365 175.510 -0.161 0.000 1.030 385 N CA 1.382 54.297 53.050 -0.226 0.000 0.849 385 N CB -0.016 38.066 38.487 -0.676 0.000 1.012 385 N HN 0.469 nan 8.380 nan 0.000 0.423 386 K N 0.718 121.056 120.400 -0.103 0.000 2.057 386 K HA -0.184 4.138 4.320 0.004 0.000 0.207 386 K C 1.987 178.574 176.600 -0.023 0.000 1.049 386 K CA 1.235 57.481 56.287 -0.068 0.000 0.931 386 K CB -0.155 32.317 32.500 -0.046 0.000 0.714 386 K HN 0.307 nan 8.250 nan 0.000 0.440 387 E N 1.014 121.222 120.200 0.013 0.000 2.077 387 E HA -0.190 4.163 4.350 0.004 0.000 0.193 387 E C 1.953 178.594 176.600 0.068 0.000 0.989 387 E CA 0.995 57.427 56.400 0.054 0.000 0.800 387 E CB 0.023 29.784 29.700 0.100 0.000 0.746 387 E HN 0.240 nan 8.360 nan 0.000 0.452 388 I N 1.349 121.961 120.570 0.069 0.000 2.113 388 I HA -0.293 3.880 4.170 0.004 0.000 0.238 388 I C 2.591 178.732 176.117 0.041 0.000 1.070 388 I CA 1.747 63.101 61.300 0.091 0.000 1.332 388 I CB -0.561 37.513 38.000 0.122 0.000 1.044 388 I HN 0.251 nan 8.210 nan 0.000 0.402 389 E N 0.473 120.670 120.200 -0.006 0.000 2.160 389 E HA -0.247 4.106 4.350 0.004 0.000 0.195 389 E C 2.125 178.721 176.600 -0.007 0.000 0.991 389 E CA 1.679 58.067 56.400 -0.020 0.000 0.810 389 E CB -0.328 29.337 29.700 -0.058 0.000 0.742 389 E HN 0.365 nan 8.360 nan 0.000 0.466 390 S N 0.305 116.005 115.700 -0.000 0.000 2.377 390 S HA -0.098 4.375 4.470 0.004 0.000 0.223 390 S C 2.106 176.715 174.600 0.015 0.000 1.030 390 S CA 1.692 59.895 58.200 0.005 0.000 0.970 390 S CB -0.259 62.946 63.200 0.007 0.000 0.830 390 S HN 0.577 nan 8.310 nan 0.000 0.473 391 T N -3.561 111.010 114.554 0.029 0.000 3.004 391 T HA 0.396 4.748 4.350 0.004 0.000 0.266 391 T C 0.704 175.424 174.700 0.033 0.000 0.986 391 T CA 0.834 62.952 62.100 0.030 0.000 0.902 391 T CB 0.130 69.020 68.868 0.038 0.000 1.118 391 T HN 0.323 nan 8.240 nan 0.000 0.522 392 S N -0.549 115.177 115.700 0.044 0.000 2.765 392 S HA -0.140 4.333 4.470 0.004 0.000 0.266 392 S C 0.303 174.948 174.600 0.075 0.000 1.302 392 S CA 1.375 59.604 58.200 0.049 0.000 1.274 392 S CB -2.063 61.153 63.200 0.027 0.000 1.559 392 S HN 1.050 nan 8.310 nan 0.000 0.658 393 T N -0.539 114.075 114.554 0.100 0.000 2.626 393 T HA 0.712 5.065 4.350 0.004 0.000 0.299 393 T C -2.064 172.789 174.700 0.254 0.000 1.181 393 T CA 0.065 62.246 62.100 0.136 0.000 1.053 393 T CB 1.498 70.377 68.868 0.019 0.000 1.566 393 T HN 0.902 nan 8.240 nan 0.000 0.486 394 Y N -0.505 119.800 120.300 0.007 0.000 2.641 394 Y HA 0.742 5.295 4.550 0.004 0.000 0.333 394 Y C -1.566 174.344 175.900 0.018 0.000 1.174 394 Y CA -1.250 56.866 58.100 0.026 0.000 1.057 394 Y CB 0.901 39.397 38.460 0.058 0.000 1.322 394 Y HN 0.418 nan 8.280 nan 0.000 0.457 395 Q N 2.872 122.717 119.800 0.075 0.000 2.245 395 Q HA 0.509 4.852 4.340 0.004 0.000 0.256 395 Q C -0.848 175.194 176.000 0.070 0.000 0.942 395 Q CA -0.782 55.013 55.803 -0.014 0.000 0.896 395 Q CB 2.683 31.444 28.738 0.038 0.000 1.272 395 Q HN 0.823 nan 8.270 nan 0.000 0.442 396 L N 1.896 123.121 121.223 0.002 0.000 2.375 396 L HA 0.295 4.637 4.340 0.004 0.000 0.271 396 L C 0.780 177.682 176.870 0.053 0.000 1.107 396 L CA -0.663 54.219 54.840 0.070 0.000 0.806 396 L CB 0.441 42.510 42.059 0.015 0.000 1.146 396 L HN 0.214 nan 8.230 nan 0.000 0.447 397 K N 1.158 121.590 120.400 0.052 0.000 2.138 397 K HA 0.059 4.382 4.320 0.004 0.000 0.251 397 K C 0.427 177.016 176.600 -0.020 0.000 1.015 397 K CA -0.347 55.952 56.287 0.020 0.000 0.917 397 K CB 0.656 33.164 32.500 0.014 0.000 1.021 397 K HN 0.448 nan 8.250 nan 0.000 0.485 398 D N 0.554 120.943 120.400 -0.018 0.000 2.123 398 D HA -0.153 4.489 4.640 0.004 0.000 0.196 398 D C 1.687 177.964 176.300 -0.039 0.000 0.992 398 D CA 2.072 56.052 54.000 -0.033 0.000 0.833 398 D CB -0.271 40.516 40.800 -0.021 0.000 0.954 398 D HN 0.735 nan 8.370 nan 0.000 0.455 399 T N -0.869 113.662 114.554 -0.038 0.000 2.720 399 T HA -0.161 4.192 4.350 0.004 0.000 0.268 399 T C 1.767 176.397 174.700 -0.117 0.000 1.037 399 T CA 1.231 63.311 62.100 -0.032 0.000 1.144 399 T CB -0.441 68.430 68.868 0.004 0.000 0.864 399 T HN 0.240 nan 8.240 nan 0.000 0.444 400 E N 0.837 120.882 120.200 -0.259 0.000 2.152 400 E HA 0.060 4.412 4.350 0.004 0.000 0.192 400 E C 2.088 178.736 176.600 0.081 0.000 0.983 400 E CA 0.668 56.923 56.400 -0.242 0.000 0.818 400 E CB -0.263 29.354 29.700 -0.137 0.000 0.758 400 E HN 0.319 nan 8.360 nan 0.000 0.467 401 L N 1.073 122.283 121.223 -0.020 0.000 2.027 401 L HA -0.129 4.214 4.340 0.004 0.000 0.206 401 L C 2.067 178.904 176.870 -0.055 0.000 1.074 401 L CA 1.504 56.286 54.840 -0.096 0.000 0.745 401 L CB -0.169 41.791 42.059 -0.164 0.000 0.898 401 L HN 0.093 nan 8.230 nan 0.000 0.433 402 I N -1.525 119.039 120.570 -0.010 0.000 2.208 402 I HA -0.349 3.823 4.170 0.004 0.000 0.245 402 I C 2.408 178.610 176.117 0.142 0.000 1.097 402 I CA 1.779 63.094 61.300 0.025 0.000 1.363 402 I CB -0.483 37.534 38.000 0.027 0.000 1.051 402 I HN 0.382 nan 8.210 nan 0.000 0.413 403 Y N 1.640 122.007 120.300 0.111 0.000 2.181 403 Y HA -0.162 4.391 4.550 0.004 0.000 0.288 403 Y C 2.386 178.476 175.900 0.317 0.000 1.146 403 Y CA 1.643 59.892 58.100 0.248 0.000 1.164 403 Y CB -0.763 37.836 38.460 0.231 0.000 0.982 403 Y HN 0.068 nan 8.280 nan 0.000 0.515 404 G N -0.094 108.869 108.800 0.272 0.000 2.418 404 G HA2 -0.243 3.720 3.960 0.004 0.000 0.217 404 G HA3 -0.243 3.720 3.960 0.004 0.000 0.217 404 G C 1.791 176.662 174.900 -0.049 0.000 1.158 404 G CA 0.935 46.109 45.100 0.124 0.000 0.771 404 G HN 0.617 nan 8.290 nan 0.000 0.545 405 A N 0.904 123.691 122.820 -0.054 0.000 1.873 405 A HA 0.017 4.339 4.320 0.004 0.000 0.215 405 A C 2.297 179.929 177.584 0.081 0.000 1.186 405 A CA 1.920 53.924 52.037 -0.054 0.000 0.616 405 A CB -0.374 18.599 19.000 -0.046 0.000 0.823 405 A HN 0.354 nan 8.150 nan 0.000 0.442 406 K N -1.324 119.165 120.400 0.148 0.000 2.063 406 K HA -0.195 4.127 4.320 0.004 0.000 0.208 406 K C 1.943 178.605 176.600 0.104 0.000 1.048 406 K CA 1.845 58.304 56.287 0.287 0.000 0.928 406 K CB -0.319 32.395 32.500 0.358 0.000 0.713 406 K HN 0.642 nan 8.250 nan 0.000 0.442 407 H N -0.254 118.730 119.070 -0.143 0.000 2.462 407 H HA 0.050 4.608 4.556 0.004 0.000 0.292 407 H C 1.845 177.032 175.328 -0.234 0.000 1.049 407 H CA 1.110 56.957 56.048 -0.335 0.000 1.334 407 H CB -0.009 29.463 29.762 -0.484 0.000 1.404 407 H HN 0.255 nan 8.280 nan 0.000 0.544 408 A N 0.260 123.002 122.820 -0.129 0.000 1.930 408 A HA -0.190 4.133 4.320 0.004 0.000 0.217 408 A C 2.023 179.627 177.584 0.033 0.000 1.175 408 A CA 1.355 53.233 52.037 -0.266 0.000 0.627 408 A CB -0.856 17.657 19.000 -0.811 0.000 0.815 408 A HN 0.590 nan 8.150 nan 0.000 0.443 409 W N 0.957 122.246 121.300 -0.019 0.000 2.379 409 W HA -0.099 4.564 4.660 0.004 0.000 0.307 409 W C 2.314 178.756 176.519 -0.127 0.000 1.200 409 W CA 1.437 58.791 57.345 0.016 0.000 1.297 409 W CB -0.733 28.733 29.460 0.010 0.000 1.140 409 W HN 0.361 nan 8.180 nan 0.000 0.507 410 R N 0.374 120.713 120.500 -0.269 0.000 2.139 410 R HA -0.189 4.154 4.340 0.004 0.000 0.243 410 R C 1.398 177.467 176.300 -0.385 0.000 1.145 410 R CA 1.843 57.526 56.100 -0.695 0.000 0.976 410 R CB -0.482 28.911 30.300 -1.511 0.000 0.866 410 R HN 0.097 nan 8.270 nan 0.000 0.449 411 N N 0.050 118.611 118.700 -0.232 0.000 2.336 411 N HA 0.043 4.785 4.740 0.004 0.000 0.189 411 N C -0.509 174.955 175.510 -0.077 0.000 1.113 411 N CA 0.538 53.500 53.050 -0.146 0.000 0.858 411 N CB 0.776 39.195 38.487 -0.114 0.000 0.970 411 N HN 0.145 nan 8.380 nan 0.000 0.471 412 A N 1.155 123.975 122.820 -0.000 0.000 2.545 412 A HA 0.173 4.495 4.320 0.004 0.000 0.297 412 A C 1.456 179.034 177.584 -0.010 0.000 1.340 412 A CA -0.207 51.843 52.037 0.021 0.000 1.016 412 A CB -0.186 18.882 19.000 0.114 0.000 1.122 412 A HN 0.266 nan 8.150 nan 0.000 0.537 413 S N 2.747 118.406 115.700 -0.070 0.000 2.442 413 S HA -0.169 4.304 4.470 0.004 0.000 0.236 413 S C 1.470 176.037 174.600 -0.056 0.000 1.007 413 S CA 1.203 59.364 58.200 -0.065 0.000 0.965 413 S CB -0.219 62.911 63.200 -0.116 0.000 0.773 413 S HN 0.752 nan 8.310 nan 0.000 0.504 414 R N -0.382 120.058 120.500 -0.101 0.000 2.317 414 R HA 0.262 4.604 4.340 0.004 0.000 0.208 414 R C 0.125 176.441 176.300 0.026 0.000 0.914 414 R CA 0.023 56.081 56.100 -0.070 0.000 1.060 414 R CB -0.122 29.973 30.300 -0.342 0.000 1.015 414 R HN 0.443 nan 8.270 nan 0.000 0.498 415 C N 0.296 119.601 119.300 0.008 0.000 2.273 415 C HA 0.252 4.715 4.460 0.004 0.000 0.328 415 C C 1.792 176.763 174.990 -0.032 0.000 1.275 415 C CA -0.691 58.354 59.018 0.045 0.000 1.704 415 C CB 0.839 28.665 27.740 0.144 0.000 2.326 415 C HN 0.249 nan 8.230 nan 0.000 0.517 416 V N 5.844 125.700 119.914 -0.097 0.000 3.541 416 V HA 0.209 4.332 4.120 0.004 0.000 0.267 416 V C 1.784 177.945 176.094 0.111 0.000 1.213 416 V CA 2.060 64.233 62.300 -0.211 0.000 1.149 416 V CB -0.050 31.648 31.823 -0.208 0.000 0.822 416 V HN 1.090 nan 8.190 nan 0.000 0.462 417 G N -0.728 108.151 108.800 0.131 0.000 3.284 417 G HA2 0.026 3.988 3.960 0.004 0.000 0.236 417 G HA3 0.026 3.988 3.960 0.004 0.000 0.236 417 G C 1.276 176.232 174.900 0.093 0.000 1.158 417 G CA -0.306 44.877 45.100 0.139 0.000 0.774 417 G HN 0.429 nan 8.290 nan 0.000 0.545 418 R N -0.112 120.400 120.500 0.021 0.000 2.303 418 R HA 0.049 4.391 4.340 0.004 0.000 0.225 418 R C 1.976 177.799 176.300 -0.794 0.000 1.114 418 R CA 0.334 56.177 56.100 -0.427 0.000 1.007 418 R CB -0.220 29.917 30.300 -0.272 0.000 0.861 418 R HN 0.425 nan 8.270 nan 0.000 0.471 419 I N 1.011 121.226 120.570 -0.591 0.000 2.567 419 I HA -0.234 3.939 4.170 0.004 0.000 0.257 419 I C 1.192 177.136 176.117 -0.289 0.000 1.184 419 I CA 1.220 62.251 61.300 -0.448 0.000 1.451 419 I CB 0.146 38.101 38.000 -0.075 0.000 1.089 419 I HN 0.207 nan 8.210 nan 0.000 0.441 420 Q N 0.428 120.035 119.800 -0.323 0.000 2.360 420 Q HA -0.101 4.241 4.340 0.004 0.000 0.202 420 Q C 1.616 177.175 176.000 -0.735 0.000 0.915 420 Q CA 0.307 55.930 55.803 -0.299 0.000 0.943 420 Q CB -0.245 28.486 28.738 -0.011 0.000 1.064 420 Q HN 0.767 nan 8.270 nan 0.000 0.511 421 W N 1.531 122.074 121.300 -1.262 0.000 2.305 421 W HA -0.243 4.419 4.660 0.004 0.000 0.308 421 W C 1.356 177.495 176.519 -0.634 0.000 1.226 421 W CA 1.663 58.072 57.345 -1.559 0.000 1.253 421 W CB -1.222 27.493 29.460 -1.242 0.000 1.146 421 W HN 0.185 nan 8.180 nan 0.000 0.507 422 S N 0.926 115.698 115.700 -1.547 0.000 2.515 422 S HA -0.055 4.418 4.470 0.004 0.000 0.231 422 S C 1.367 175.652 174.600 -0.525 0.000 0.987 422 S CA 0.903 58.310 58.200 -1.321 0.000 0.936 422 S CB -0.480 61.838 63.200 -1.471 0.000 0.766 422 S HN 0.394 nan 8.310 nan 0.000 0.528 423 K N 0.770 120.974 120.400 -0.325 0.000 2.437 423 K HA 0.318 4.641 4.320 0.004 0.000 0.198 423 K C -0.249 176.388 176.600 0.062 0.000 1.024 423 K CA -0.383 55.849 56.287 -0.092 0.000 1.148 423 K CB -0.001 32.481 32.500 -0.029 0.000 0.860 423 K HN 0.273 nan 8.250 nan 0.000 0.515 424 L N 2.148 123.455 121.223 0.140 0.000 2.513 424 L HA -0.001 4.342 4.340 0.004 0.000 0.272 424 L C -0.081 176.791 176.870 0.003 0.000 1.187 424 L CA 0.339 55.297 54.840 0.197 0.000 0.895 424 L CB 0.404 42.660 42.059 0.329 0.000 1.147 424 L HN 0.057 nan 8.230 nan 0.000 0.483 425 Q N 3.841 123.597 119.800 -0.074 0.000 2.294 425 Q HA 0.420 4.763 4.340 0.004 0.000 0.257 425 Q C -1.371 174.315 176.000 -0.522 0.000 0.955 425 Q CA -0.158 55.454 55.803 -0.318 0.000 0.936 425 Q CB 0.996 29.511 28.738 -0.372 0.000 1.188 425 Q HN 0.535 nan 8.270 nan 0.000 0.420 426 V N 5.999 125.605 119.914 -0.514 0.000 2.394 426 V HA 0.434 4.556 4.120 0.004 0.000 0.282 426 V C -0.695 175.040 176.094 -0.599 0.000 1.031 426 V CA -0.550 61.482 62.300 -0.446 0.000 0.881 426 V CB 0.561 32.249 31.823 -0.225 0.000 0.982 426 V HN 0.642 nan 8.190 nan 0.000 0.451 427 F N 2.563 122.385 119.950 -0.213 0.000 2.411 427 F HA 0.396 4.925 4.527 0.004 0.000 0.352 427 F C 0.399 176.036 175.800 -0.272 0.000 1.123 427 F CA -1.089 56.781 58.000 -0.218 0.000 1.044 427 F CB 1.215 40.091 39.000 -0.207 0.000 1.135 427 F HN 0.424 nan 8.300 nan 0.000 0.461 428 D N 3.138 123.504 120.400 -0.057 0.000 2.365 428 D HA 0.389 5.032 4.640 0.004 0.000 0.237 428 D C 0.021 176.153 176.300 -0.280 0.000 1.190 428 D CA 0.037 53.932 54.000 -0.175 0.000 0.867 428 D CB 1.153 41.892 40.800 -0.101 0.000 1.050 428 D HN 0.609 nan 8.370 nan 0.000 0.491 429 A N 4.623 127.093 122.820 -0.583 0.000 2.713 429 A HA 0.175 4.497 4.320 0.004 0.000 0.296 429 A C 1.547 178.835 177.584 -0.493 0.000 1.255 429 A CA -0.409 51.044 52.037 -0.974 0.000 0.955 429 A CB -0.023 17.862 19.000 -1.858 0.000 1.149 429 A HN 0.544 nan 8.150 nan 0.000 0.538 430 R N 0.436 120.777 120.500 -0.266 0.000 2.280 430 R HA -0.070 4.273 4.340 0.004 0.000 0.207 430 R C 0.641 176.897 176.300 -0.073 0.000 1.043 430 R CA 1.189 57.200 56.100 -0.148 0.000 1.006 430 R CB 0.071 30.328 30.300 -0.072 0.000 0.885 430 R HN 0.665 nan 8.270 nan 0.000 0.467 431 D N -0.797 119.596 120.400 -0.012 0.000 2.339 431 D HA -0.054 4.588 4.640 0.004 0.000 0.217 431 D C 0.264 176.647 176.300 0.140 0.000 1.050 431 D CA -0.271 53.771 54.000 0.071 0.000 0.856 431 D CB -0.473 40.389 40.800 0.103 0.000 0.922 431 D HN -0.021 nan 8.370 nan 0.000 0.518 432 C N 1.401 120.785 119.300 0.140 0.000 2.637 432 C HA 0.439 4.902 4.460 0.004 0.000 0.418 432 C C 1.842 177.017 174.990 0.307 0.000 1.319 432 C CA 0.765 59.954 59.018 0.286 0.000 1.949 432 C CB -0.109 27.857 27.740 0.376 0.000 2.639 432 C HN 0.568 nan 8.230 nan 0.000 0.594 433 T N 0.439 115.210 114.554 0.361 0.000 2.969 433 T HA 0.264 4.617 4.350 0.004 0.000 0.258 433 T C 0.308 175.194 174.700 0.310 0.000 0.962 433 T CA 0.602 62.932 62.100 0.384 0.000 0.903 433 T CB -0.088 68.924 68.868 0.240 0.000 1.177 433 T HN 0.896 nan 8.240 nan 0.000 0.511 434 T N -1.778 112.943 114.554 0.278 0.000 2.896 434 T HA 0.795 5.147 4.350 0.004 0.000 0.297 434 T C 1.413 176.212 174.700 0.165 0.000 1.108 434 T CA -0.195 62.017 62.100 0.186 0.000 1.004 434 T CB 1.513 70.496 68.868 0.191 0.000 1.159 434 T HN 0.092 nan 8.240 nan 0.000 0.499 435 A N 0.508 123.395 122.820 0.112 0.000 1.908 435 A HA -0.101 4.221 4.320 0.004 0.000 0.218 435 A C 1.987 179.526 177.584 -0.075 0.000 1.181 435 A CA 2.154 54.224 52.037 0.055 0.000 0.627 435 A CB -1.573 17.524 19.000 0.162 0.000 0.818 435 A HN 1.029 nan 8.150 nan 0.000 0.445 436 H N -0.910 118.193 119.070 0.055 0.000 2.352 436 H HA -0.037 4.522 4.556 0.004 0.000 0.299 436 H C 2.371 177.675 175.328 -0.041 0.000 1.097 436 H CA 1.702 57.714 56.048 -0.060 0.000 1.311 436 H CB -0.268 29.579 29.762 0.141 0.000 1.377 436 H HN 0.495 nan 8.280 nan 0.000 0.504 437 G N -0.180 108.731 108.800 0.186 0.000 2.422 437 G HA2 -0.251 3.712 3.960 0.004 0.000 0.218 437 G HA3 -0.251 3.712 3.960 0.004 0.000 0.218 437 G C 1.609 176.660 174.900 0.252 0.000 1.146 437 G CA 0.909 46.128 45.100 0.198 0.000 0.769 437 G HN 0.292 nan 8.290 nan 0.000 0.547 438 M N -0.479 119.220 119.600 0.165 0.000 2.117 438 M HA 0.042 4.525 4.480 0.004 0.000 0.262 438 M C 2.301 178.658 176.300 0.094 0.000 1.065 438 M CA 1.264 56.618 55.300 0.091 0.000 1.114 438 M CB -0.410 32.029 32.600 -0.269 0.000 1.361 438 M HN 0.309 nan 8.290 nan 0.000 0.408 439 F N 1.178 120.934 119.950 -0.325 0.000 2.126 439 F HA -0.298 4.231 4.527 0.004 0.000 0.299 439 F C 2.079 177.780 175.800 -0.165 0.000 1.096 439 F CA 1.848 59.600 58.000 -0.414 0.000 1.255 439 F CB -0.186 38.205 39.000 -1.015 0.000 0.997 439 F HN 0.173 nan 8.300 nan 0.000 0.479 440 N N -0.456 118.123 118.700 -0.203 0.000 2.084 440 N HA -0.239 4.504 4.740 0.004 0.000 0.190 440 N C 1.747 177.122 175.510 -0.226 0.000 1.030 440 N CA 1.899 54.769 53.050 -0.300 0.000 0.849 440 N CB -0.651 37.719 38.487 -0.196 0.000 1.012 440 N HN 0.459 nan 8.380 nan 0.000 0.423 441 Y N 0.264 120.530 120.300 -0.055 0.000 2.224 441 Y HA -0.041 4.511 4.550 0.004 0.000 0.289 441 Y C 2.066 177.939 175.900 -0.046 0.000 1.146 441 Y CA 0.949 59.031 58.100 -0.029 0.000 1.182 441 Y CB -0.037 38.503 38.460 0.134 0.000 0.983 441 Y HN 0.126 nan 8.280 nan 0.000 0.524 442 I N -1.667 118.998 120.570 0.160 0.000 2.315 442 I HA -0.322 3.851 4.170 0.004 0.000 0.248 442 I C 2.227 178.304 176.117 -0.066 0.000 1.117 442 I CA 0.704 62.044 61.300 0.066 0.000 1.404 442 I CB -0.464 37.575 38.000 0.064 0.000 1.071 442 I HN 0.302 nan 8.210 nan 0.000 0.419 443 C N 0.910 120.060 119.300 -0.250 0.000 2.429 443 C HA -0.136 4.327 4.460 0.004 0.000 0.277 443 C C 2.613 177.515 174.990 -0.146 0.000 1.262 443 C CA 0.844 59.699 59.018 -0.272 0.000 1.733 443 C CB -1.390 26.054 27.740 -0.494 0.000 2.010 443 C HN 0.551 nan 8.230 nan 0.000 0.483 444 N N -0.081 118.517 118.700 -0.170 0.000 2.166 444 N HA -0.146 4.597 4.740 0.004 0.000 0.186 444 N C 1.422 176.845 175.510 -0.145 0.000 1.019 444 N CA 1.423 54.365 53.050 -0.180 0.000 0.856 444 N CB -0.799 37.520 38.487 -0.281 0.000 0.993 444 N HN 0.769 nan 8.380 nan 0.000 0.426 445 H N 0.275 119.220 119.070 -0.209 0.000 2.299 445 H HA 0.011 4.569 4.556 0.004 0.000 0.302 445 H C 1.858 177.215 175.328 0.049 0.000 1.078 445 H CA 1.440 57.430 56.048 -0.097 0.000 1.323 445 H CB 0.109 29.862 29.762 -0.015 0.000 1.381 445 H HN -0.110 nan 8.280 nan 0.000 0.498 446 V N 1.049 121.112 119.914 0.247 0.000 2.332 446 V HA -0.266 3.857 4.120 0.004 0.000 0.248 446 V C 2.486 178.661 176.094 0.135 0.000 1.055 446 V CA 2.280 64.683 62.300 0.173 0.000 1.038 446 V CB -0.518 31.331 31.823 0.042 0.000 0.651 446 V HN 0.414 nan 8.190 nan 0.000 0.450 447 K N -1.092 119.356 120.400 0.080 0.000 2.057 447 K HA -0.218 4.105 4.320 0.004 0.000 0.206 447 K C 2.258 178.910 176.600 0.087 0.000 1.050 447 K CA 1.790 58.110 56.287 0.056 0.000 0.935 447 K CB -0.318 32.191 32.500 0.015 0.000 0.715 447 K HN 0.538 nan 8.250 nan 0.000 0.439 448 Y N 0.775 121.082 120.300 0.011 0.000 2.145 448 Y HA -0.235 4.318 4.550 0.004 0.000 0.286 448 Y C 1.959 177.918 175.900 0.099 0.000 1.145 448 Y CA 1.828 59.961 58.100 0.055 0.000 1.148 448 Y CB -0.415 38.096 38.460 0.084 0.000 0.981 448 Y HN 0.133 nan 8.280 nan 0.000 0.507 449 A N -0.755 122.203 122.820 0.229 0.000 1.898 449 A HA -0.153 4.169 4.320 0.004 0.000 0.216 449 A C 2.209 179.841 177.584 0.080 0.000 1.181 449 A CA 2.167 54.309 52.037 0.174 0.000 0.620 449 A CB -1.300 17.890 19.000 0.316 0.000 0.819 449 A HN 0.521 nan 8.150 nan 0.000 0.442 450 T N -0.235 114.369 114.554 0.083 0.000 2.737 450 T HA -0.118 4.235 4.350 0.004 0.000 0.265 450 T C 1.081 175.781 174.700 0.000 0.000 1.038 450 T CA 1.328 63.467 62.100 0.064 0.000 1.144 450 T CB -0.420 68.486 68.868 0.063 0.000 0.866 450 T HN 0.629 nan 8.240 nan 0.000 0.434 451 N N 1.031 119.699 118.700 -0.053 0.000 2.714 451 N HA -0.219 4.524 4.740 0.004 0.000 0.252 451 N C -0.179 175.300 175.510 -0.051 0.000 1.014 451 N CA 0.713 53.709 53.050 -0.091 0.000 0.735 451 N CB -1.448 36.946 38.487 -0.154 0.000 0.924 451 N HN 0.569 nan 8.380 nan 0.000 0.540 452 K N -2.525 117.858 120.400 -0.029 0.000 3.130 452 K HA -0.244 4.079 4.320 0.004 0.000 0.282 452 K C 1.015 177.597 176.600 -0.030 0.000 1.145 452 K CA 1.104 57.375 56.287 -0.026 0.000 0.831 452 K CB -1.657 30.825 32.500 -0.030 0.000 1.226 452 K HN 0.922 nan 8.250 nan 0.000 0.478 453 G N 0.432 109.220 108.800 -0.020 0.000 2.253 453 G HA2 -0.293 3.670 3.960 0.004 0.000 0.209 453 G HA3 -0.293 3.670 3.960 0.004 0.000 0.209 453 G C -0.193 174.689 174.900 -0.029 0.000 0.997 453 G CA 0.065 45.152 45.100 -0.022 0.000 0.640 453 G HN 0.443 nan 8.290 nan 0.000 0.496 454 N N 1.115 119.788 118.700 -0.046 0.000 2.918 454 N HA 0.470 5.213 4.740 0.004 0.000 0.247 454 N C 0.162 175.640 175.510 -0.054 0.000 1.117 454 N CA -0.693 52.312 53.050 -0.075 0.000 1.005 454 N CB 0.009 38.449 38.487 -0.078 0.000 1.297 454 N HN 0.114 nan 8.380 nan 0.000 0.513 455 L N 2.428 123.646 121.223 -0.009 0.000 2.514 455 L HA 0.104 4.446 4.340 0.004 0.000 0.280 455 L C 0.599 177.592 176.870 0.204 0.000 1.223 455 L CA 0.943 55.859 54.840 0.127 0.000 0.864 455 L CB 0.341 42.581 42.059 0.302 0.000 1.118 455 L HN 0.415 nan 8.230 nan 0.000 0.494 456 R N 1.324 121.954 120.500 0.216 0.000 2.575 456 R HA 0.439 4.781 4.340 0.004 0.000 0.293 456 R C -0.631 175.842 176.300 0.288 0.000 0.983 456 R CA -0.717 55.536 56.100 0.255 0.000 0.887 456 R CB 1.697 32.019 30.300 0.036 0.000 1.184 456 R HN 0.572 nan 8.270 nan 0.000 0.445 457 S N 1.467 117.331 115.700 0.274 0.000 2.552 457 S HA 0.379 4.851 4.470 0.004 0.000 0.289 457 S C -0.196 174.463 174.600 0.099 0.000 1.304 457 S CA -0.085 58.170 58.200 0.092 0.000 1.063 457 S CB 0.999 64.235 63.200 0.060 0.000 0.848 457 S HN 0.691 nan 8.310 nan 0.000 0.499 458 A N 2.594 125.431 122.820 0.028 0.000 2.606 458 A HA 0.846 5.169 4.320 0.004 0.000 0.293 458 A C -1.235 176.362 177.584 0.020 0.000 1.082 458 A CA -0.690 51.309 52.037 -0.062 0.000 0.685 458 A CB 1.233 20.151 19.000 -0.138 0.000 1.284 458 A HN 0.814 nan 8.150 nan 0.000 0.408 459 I N 0.157 120.732 120.570 0.008 0.000 2.752 459 I HA 0.640 4.812 4.170 0.004 0.000 0.295 459 I C -1.228 174.980 176.117 0.153 0.000 1.219 459 I CA -0.017 61.405 61.300 0.202 0.000 1.030 459 I CB 2.412 40.488 38.000 0.127 0.000 1.259 459 I HN 0.599 nan 8.210 nan 0.000 0.423 460 T N 7.746 122.426 114.554 0.209 0.000 2.792 460 T HA 0.594 4.947 4.350 0.004 0.000 0.280 460 T C -0.483 174.027 174.700 -0.317 0.000 0.990 460 T CA -0.243 61.840 62.100 -0.028 0.000 0.960 460 T CB 1.041 69.922 68.868 0.022 0.000 0.939 460 T HN 0.306 nan 8.240 nan 0.000 0.439 461 I N 3.999 124.280 120.570 -0.481 0.000 2.354 461 I HA 0.412 4.584 4.170 0.004 0.000 0.286 461 I C -0.519 175.232 176.117 -0.611 0.000 1.007 461 I CA -0.687 60.332 61.300 -0.468 0.000 1.167 461 I CB 0.783 38.507 38.000 -0.459 0.000 1.320 461 I HN 0.466 nan 8.210 nan 0.000 0.458 462 F N 6.601 126.471 119.950 -0.133 0.000 2.368 462 F HA 0.425 4.954 4.527 0.004 0.000 0.315 462 F C -1.840 173.833 175.800 -0.211 0.000 1.145 462 F CA -2.312 55.533 58.000 -0.257 0.000 1.095 462 F CB -0.187 38.681 39.000 -0.219 0.000 1.286 462 F HN 0.230 nan 8.300 nan 0.000 0.530 463 P HA -0.035 nan 4.420 nan 0.000 0.264 463 P C -0.896 176.362 177.300 -0.069 0.000 1.179 463 P CA -0.055 62.893 63.100 -0.254 0.000 0.763 463 P CB 0.202 31.573 31.700 -0.547 0.000 0.806 464 Q N 3.037 122.760 119.800 -0.128 0.000 2.471 464 Q HA 0.162 4.505 4.340 0.004 0.000 0.223 464 Q C 0.141 176.026 176.000 -0.192 0.000 1.045 464 Q CA -0.622 54.907 55.803 -0.456 0.000 0.956 464 Q CB 0.719 28.859 28.738 -0.996 0.000 1.249 464 Q HN 0.331 nan 8.270 nan 0.000 0.549 465 R N 0.250 120.627 120.500 -0.205 0.000 2.543 465 R HA 0.053 4.396 4.340 0.004 0.000 0.277 465 R C 0.247 176.501 176.300 -0.076 0.000 1.074 465 R CA 0.859 56.919 56.100 -0.067 0.000 1.076 465 R CB 0.622 30.881 30.300 -0.069 0.000 0.993 465 R HN 0.966 nan 8.270 nan 0.000 0.459 466 T N -0.663 113.887 114.554 -0.007 0.000 3.556 466 T HA 0.004 4.356 4.350 0.004 0.000 0.204 466 T C 0.981 175.677 174.700 -0.006 0.000 0.896 466 T CA 0.302 62.387 62.100 -0.025 0.000 1.380 466 T CB -0.287 68.561 68.868 -0.034 0.000 1.584 466 T HN 0.709 nan 8.240 nan 0.000 0.411 467 D N 0.769 121.185 120.400 0.027 0.000 2.349 467 D HA 0.283 4.925 4.640 0.004 0.000 0.214 467 D C 1.642 177.984 176.300 0.071 0.000 1.063 467 D CA 0.785 54.813 54.000 0.047 0.000 0.847 467 D CB -0.281 40.554 40.800 0.057 0.000 0.933 467 D HN 0.960 nan 8.370 nan 0.000 0.513 468 G N 0.840 109.691 108.800 0.084 0.000 2.195 468 G HA2 -0.326 3.637 3.960 0.004 0.000 0.246 468 G HA3 -0.326 3.637 3.960 0.004 0.000 0.246 468 G C 0.986 175.927 174.900 0.068 0.000 0.984 468 G CA 0.356 45.492 45.100 0.060 0.000 0.633 468 G HN 0.450 nan 8.290 nan 0.000 0.525 469 K N -0.547 119.931 120.400 0.131 0.000 2.358 469 K HA 0.304 4.626 4.320 0.004 0.000 0.200 469 K C 0.660 177.173 176.600 -0.146 0.000 1.030 469 K CA 0.172 56.474 56.287 0.024 0.000 1.097 469 K CB 0.370 32.887 32.500 0.028 0.000 0.862 469 K HN 0.473 nan 8.250 nan 0.000 0.534 470 H N 0.198 119.277 119.070 0.014 0.000 2.510 470 H HA 0.178 4.737 4.556 0.004 0.000 0.266 470 H C -0.924 174.408 175.328 0.007 0.000 1.146 470 H CA -0.822 55.226 56.048 0.001 0.000 0.993 470 H CB 0.167 29.947 29.762 0.030 0.000 1.727 470 H HN 0.007 nan 8.280 nan 0.000 0.590 471 D N 0.285 120.737 120.400 0.086 0.000 2.423 471 D HA 0.005 4.647 4.640 0.004 0.000 0.238 471 D C -0.092 176.237 176.300 0.049 0.000 1.142 471 D CA 0.523 54.596 54.000 0.122 0.000 0.884 471 D CB 0.588 41.435 40.800 0.077 0.000 1.199 471 D HN 0.097 nan 8.370 nan 0.000 0.438 472 F N 1.679 121.658 119.950 0.048 0.000 2.420 472 F HA 0.420 4.949 4.527 0.004 0.000 0.342 472 F C 0.822 176.638 175.800 0.027 0.000 1.113 472 F CA -0.416 57.594 58.000 0.017 0.000 1.059 472 F CB 0.980 40.000 39.000 0.034 0.000 1.128 472 F HN -0.158 nan 8.300 nan 0.000 0.475 473 R N 1.932 122.520 120.500 0.147 0.000 2.698 473 R HA 0.560 4.903 4.340 0.004 0.000 0.275 473 R C -1.717 174.699 176.300 0.194 0.000 1.001 473 R CA -0.987 55.207 56.100 0.157 0.000 0.896 473 R CB 2.132 32.511 30.300 0.132 0.000 1.218 473 R HN 0.360 nan 8.270 nan 0.000 0.462 474 V N 2.898 122.913 119.914 0.169 0.000 2.347 474 V HA 0.168 4.291 4.120 0.004 0.000 0.280 474 V C 0.271 176.529 176.094 0.274 0.000 1.021 474 V CA -0.447 61.953 62.300 0.167 0.000 0.847 474 V CB 1.250 33.113 31.823 0.067 0.000 0.990 474 V HN 0.729 nan 8.190 nan 0.000 0.444 475 W N 2.386 123.716 121.300 0.049 0.000 2.467 475 W HA 0.003 4.666 4.660 0.004 0.000 0.275 475 W C 1.077 177.595 176.519 -0.002 0.000 1.239 475 W CA -0.243 57.210 57.345 0.180 0.000 1.266 475 W CB -0.679 29.031 29.460 0.417 0.000 1.112 475 W HN 0.526 nan 8.180 nan 0.000 0.576 476 N N 0.081 118.754 118.700 -0.044 0.000 2.441 476 N HA -0.000 4.742 4.740 0.004 0.000 0.251 476 N C 1.321 176.626 175.510 -0.342 0.000 1.242 476 N CA 0.921 53.598 53.050 -0.623 0.000 0.898 476 N CB 0.625 38.885 38.487 -0.378 0.000 1.100 476 N HN -0.083 nan 8.380 nan 0.000 0.443 477 S N 0.455 115.931 115.700 -0.373 0.000 2.470 477 S HA 0.012 4.485 4.470 0.004 0.000 0.225 477 S C 0.249 174.735 174.600 -0.191 0.000 1.006 477 S CA 0.493 58.578 58.200 -0.193 0.000 0.934 477 S CB 0.100 63.233 63.200 -0.111 0.000 0.778 477 S HN 0.656 nan 8.310 nan 0.000 0.517 478 Q N -0.476 119.189 119.800 -0.226 0.000 2.340 478 Q HA 0.477 4.820 4.340 0.004 0.000 0.276 478 Q C 0.169 176.014 176.000 -0.258 0.000 1.048 478 Q CA -0.475 55.193 55.803 -0.226 0.000 0.832 478 Q CB 2.051 30.696 28.738 -0.154 0.000 1.373 478 Q HN 0.116 nan 8.270 nan 0.000 0.409 479 L N 1.166 122.238 121.223 -0.252 0.000 2.051 479 L HA -0.126 4.217 4.340 0.004 0.000 0.214 479 L C 0.613 177.326 176.870 -0.262 0.000 1.076 479 L CA 1.554 56.261 54.840 -0.221 0.000 0.758 479 L CB -0.255 41.673 42.059 -0.219 0.000 0.890 479 L HN 0.523 nan 8.230 nan 0.000 0.433 480 I N -0.329 120.005 120.570 -0.393 0.000 2.389 480 I HA 0.373 4.545 4.170 0.004 0.000 0.288 480 I C -0.203 175.328 176.117 -0.977 0.000 0.999 480 I CA -0.336 60.588 61.300 -0.627 0.000 1.129 480 I CB 1.584 39.159 38.000 -0.708 0.000 1.288 480 I HN 0.101 nan 8.210 nan 0.000 0.444 481 R N 4.371 124.425 120.500 -0.743 0.000 2.663 481 R HA 0.435 4.777 4.340 0.004 0.000 0.267 481 R C -1.701 174.383 176.300 -0.360 0.000 1.038 481 R CA -0.978 54.782 56.100 -0.568 0.000 0.886 481 R CB 2.633 32.804 30.300 -0.216 0.000 1.249 481 R HN 0.414 nan 8.270 nan 0.000 0.463 482 Y N 0.609 120.931 120.300 0.036 0.000 2.304 482 Y HA 0.371 4.924 4.550 0.004 0.000 0.328 482 Y C 0.969 176.910 175.900 0.068 0.000 1.123 482 Y CA -0.531 57.633 58.100 0.106 0.000 1.218 482 Y CB 1.299 39.894 38.460 0.224 0.000 1.207 482 Y HN 0.604 nan 8.280 nan 0.000 0.495 483 A N 2.145 125.088 122.820 0.206 0.000 2.425 483 A HA 0.526 4.848 4.320 0.004 0.000 0.242 483 A C 0.513 177.958 177.584 -0.232 0.000 1.077 483 A CA 0.284 52.283 52.037 -0.063 0.000 0.781 483 A CB -0.181 18.770 19.000 -0.082 0.000 1.020 483 A HN 0.893 nan 8.150 nan 0.000 0.494 484 G N -0.112 108.456 108.800 -0.386 0.000 2.530 484 G HA2 0.584 4.546 3.960 0.004 0.000 0.316 484 G HA3 0.584 4.546 3.960 0.004 0.000 0.316 484 G C -1.349 173.295 174.900 -0.426 0.000 1.298 484 G CA -0.307 44.615 45.100 -0.296 0.000 0.948 484 G HN 0.552 nan 8.290 nan 0.000 0.486 485 Y N 0.951 121.267 120.300 0.027 0.000 2.338 485 Y HA 0.463 5.015 4.550 0.004 0.000 0.333 485 Y C 0.308 176.206 175.900 -0.003 0.000 0.968 485 Y CA -1.189 56.922 58.100 0.019 0.000 1.123 485 Y CB 2.502 40.973 38.460 0.018 0.000 1.165 485 Y HN 0.420 nan 8.280 nan 0.000 0.452 486 K N 3.535 124.016 120.400 0.135 0.000 2.312 486 K HA 0.206 4.529 4.320 0.004 0.000 0.287 486 K C -0.406 176.233 176.600 0.064 0.000 1.062 486 K CA -0.206 56.124 56.287 0.072 0.000 0.934 486 K CB 0.470 32.996 32.500 0.044 0.000 1.027 486 K HN 0.502 nan 8.250 nan 0.000 0.478 487 Q N 4.968 124.794 119.800 0.043 0.000 2.260 487 Q HA 0.192 4.534 4.340 0.004 0.000 0.238 487 Q C -1.645 174.361 176.000 0.010 0.000 0.948 487 Q CA -1.935 53.881 55.803 0.021 0.000 0.895 487 Q CB 0.694 29.438 28.738 0.010 0.000 1.218 487 Q HN 0.510 nan 8.270 nan 0.000 0.470 488 P HA -0.157 nan 4.420 nan 0.000 0.222 488 P C 0.386 177.685 177.300 -0.001 0.000 1.147 488 P CA 1.210 64.309 63.100 -0.002 0.000 0.790 488 P CB 0.234 31.930 31.700 -0.008 0.000 0.780 489 D N -0.975 119.423 120.400 -0.002 0.000 2.336 489 D HA 0.067 4.710 4.640 0.004 0.000 0.229 489 D C 1.475 177.776 176.300 0.002 0.000 1.061 489 D CA 0.556 54.555 54.000 -0.002 0.000 0.875 489 D CB -0.916 39.882 40.800 -0.004 0.000 0.904 489 D HN 0.269 nan 8.370 nan 0.000 0.525 490 G N -0.050 108.753 108.800 0.005 0.000 2.199 490 G HA2 -0.308 3.654 3.960 0.004 0.000 0.254 490 G HA3 -0.308 3.654 3.960 0.004 0.000 0.254 490 G C 0.500 175.405 174.900 0.009 0.000 0.982 490 G CA 0.549 45.653 45.100 0.008 0.000 0.632 490 G HN 0.854 nan 8.290 nan 0.000 0.529 491 S N -0.475 115.229 115.700 0.008 0.000 2.645 491 S HA 0.718 5.191 4.470 0.004 0.000 0.266 491 S C -0.012 174.595 174.600 0.012 0.000 1.258 491 S CA 0.605 58.809 58.200 0.007 0.000 0.990 491 S CB 1.944 65.146 63.200 0.004 0.000 0.967 491 S HN 0.659 nan 8.310 nan 0.000 0.556 492 T N 1.698 116.254 114.554 0.004 0.000 2.824 492 T HA 0.529 4.882 4.350 0.004 0.000 0.282 492 T C -0.975 173.726 174.700 0.002 0.000 0.993 492 T CA -0.526 61.579 62.100 0.008 0.000 0.967 492 T CB 1.164 70.022 68.868 -0.017 0.000 0.960 492 T HN 0.601 nan 8.240 nan 0.000 0.441 493 L N 3.335 124.593 121.223 0.060 0.000 2.309 493 L HA 0.803 5.146 4.340 0.004 0.000 0.282 493 L C 0.679 177.600 176.870 0.085 0.000 1.036 493 L CA 1.113 55.999 54.840 0.077 0.000 0.806 493 L CB 0.255 42.393 42.059 0.132 0.000 1.220 493 L HN 0.975 nan 8.230 nan 0.000 0.429 494 G N 3.785 112.556 108.800 -0.048 0.000 2.488 494 G HA2 -0.221 3.742 3.960 0.004 0.000 0.237 494 G HA3 -0.221 3.742 3.960 0.004 0.000 0.237 494 G C -0.738 173.912 174.900 -0.415 0.000 1.209 494 G CA 0.054 45.076 45.100 -0.130 0.000 0.929 494 G HN 0.863 nan 8.290 nan 0.000 0.578 495 D N 1.812 122.090 120.400 -0.203 0.000 2.428 495 D HA 0.526 5.168 4.640 0.004 0.000 0.221 495 D C -0.929 175.318 176.300 -0.088 0.000 1.123 495 D CA -1.817 52.072 54.000 -0.184 0.000 0.869 495 D CB 1.302 42.286 40.800 0.307 0.000 1.032 495 D HN -0.005 nan 8.370 nan 0.000 0.506 496 P HA -0.146 nan 4.420 nan 0.000 0.217 496 P C 1.031 178.340 177.300 0.015 0.000 1.148 496 P CA 1.038 64.110 63.100 -0.047 0.000 0.828 496 P CB 0.231 31.903 31.700 -0.047 0.000 0.783 497 A N -0.451 122.405 122.820 0.060 0.000 2.070 497 A HA -0.160 4.162 4.320 0.004 0.000 0.220 497 A C 1.705 179.348 177.584 0.098 0.000 1.159 497 A CA 1.505 53.600 52.037 0.097 0.000 0.656 497 A CB -0.942 18.148 19.000 0.150 0.000 0.800 497 A HN 0.182 nan 8.150 nan 0.000 0.453 498 N N -0.477 118.275 118.700 0.087 0.000 2.238 498 N HA 0.138 4.880 4.740 0.004 0.000 0.222 498 N C 1.118 176.654 175.510 0.043 0.000 1.133 498 N CA 0.227 53.332 53.050 0.092 0.000 0.854 498 N CB 0.629 39.183 38.487 0.112 0.000 1.041 498 N HN 0.210 nan 8.380 nan 0.000 0.510 499 V N 1.250 121.167 119.914 0.005 0.000 2.287 499 V HA -0.288 3.834 4.120 0.004 0.000 0.248 499 V C 2.672 178.743 176.094 -0.038 0.000 1.053 499 V CA 1.896 64.177 62.300 -0.032 0.000 1.027 499 V CB -0.407 31.408 31.823 -0.013 0.000 0.646 499 V HN 0.379 nan 8.190 nan 0.000 0.447 500 Q N -0.800 118.985 119.800 -0.025 0.000 2.061 500 Q HA -0.268 4.074 4.340 0.004 0.000 0.204 500 Q C 2.188 178.066 176.000 -0.203 0.000 0.984 500 Q CA 2.395 58.139 55.803 -0.099 0.000 0.846 500 Q CB -0.291 28.404 28.738 -0.071 0.000 0.902 500 Q HN 0.608 nan 8.270 nan 0.000 0.421 501 F N 1.035 120.800 119.950 -0.308 0.000 2.171 501 F HA -0.173 4.357 4.527 0.004 0.000 0.300 501 F C 2.087 177.761 175.800 -0.211 0.000 1.090 501 F CA 1.941 59.729 58.000 -0.353 0.000 1.293 501 F CB -0.546 38.333 39.000 -0.202 0.000 1.013 501 F HN 0.041 nan 8.300 nan 0.000 0.486 502 T N 0.220 114.668 114.554 -0.177 0.000 2.720 502 T HA -0.221 4.131 4.350 0.004 0.000 0.268 502 T C 1.714 176.326 174.700 -0.147 0.000 1.037 502 T CA 1.912 63.893 62.100 -0.198 0.000 1.144 502 T CB -0.343 68.431 68.868 -0.157 0.000 0.864 502 T HN 0.399 nan 8.240 nan 0.000 0.444 503 E N 0.597 120.719 120.200 -0.130 0.000 2.077 503 E HA -0.071 4.281 4.350 0.004 0.000 0.193 503 E C 2.202 178.714 176.600 -0.146 0.000 0.989 503 E CA 0.980 57.328 56.400 -0.087 0.000 0.800 503 E CB -0.305 29.346 29.700 -0.081 0.000 0.746 503 E HN 0.470 nan 8.360 nan 0.000 0.452 504 I N 0.765 121.176 120.570 -0.265 0.000 2.208 504 I HA -0.347 3.825 4.170 0.004 0.000 0.245 504 I C 2.379 178.343 176.117 -0.255 0.000 1.097 504 I CA 0.734 61.883 61.300 -0.252 0.000 1.363 504 I CB -0.372 37.443 38.000 -0.307 0.000 1.051 504 I HN 0.292 nan 8.210 nan 0.000 0.413 505 C N 0.759 119.816 119.300 -0.405 0.000 2.432 505 C HA -0.129 4.333 4.460 0.004 0.000 0.277 505 C C 2.743 177.744 174.990 0.018 0.000 1.249 505 C CA 0.560 59.399 59.018 -0.298 0.000 1.725 505 C CB -0.766 26.676 27.740 -0.495 0.000 2.028 505 C HN 0.427 nan 8.230 nan 0.000 0.477 506 I N 0.376 121.012 120.570 0.110 0.000 2.226 506 I HA -0.269 3.903 4.170 0.004 0.000 0.245 506 I C 2.776 178.902 176.117 0.015 0.000 1.100 506 I CA 1.558 62.935 61.300 0.129 0.000 1.374 506 I CB -0.631 37.436 38.000 0.112 0.000 1.057 506 I HN 0.465 nan 8.210 nan 0.000 0.413 507 Q N 0.470 120.249 119.800 -0.036 0.000 2.170 507 Q HA -0.222 4.120 4.340 0.004 0.000 0.203 507 Q C 1.839 177.791 176.000 -0.080 0.000 0.976 507 Q CA 1.113 56.873 55.803 -0.070 0.000 0.858 507 Q CB 0.163 28.843 28.738 -0.098 0.000 0.907 507 Q HN 0.461 nan 8.270 nan 0.000 0.433 508 Q N -1.241 118.516 119.800 -0.072 0.000 2.482 508 Q HA 0.062 4.405 4.340 0.004 0.000 0.209 508 Q C 0.970 176.937 176.000 -0.054 0.000 0.961 508 Q CA 0.971 56.729 55.803 -0.076 0.000 0.945 508 Q CB 0.933 29.613 28.738 -0.096 0.000 1.012 508 Q HN 0.594 nan 8.270 nan 0.000 0.515 509 G N -0.234 108.554 108.800 -0.020 0.000 2.192 509 G HA2 -0.209 3.753 3.960 0.004 0.000 0.193 509 G HA3 -0.209 3.753 3.960 0.004 0.000 0.193 509 G C -0.453 174.475 174.900 0.047 0.000 0.999 509 G CA -0.235 44.857 45.100 -0.013 0.000 0.659 509 G HN 0.298 nan 8.290 nan 0.000 0.503 510 W N 3.275 124.508 121.300 -0.113 0.000 2.210 510 W HA 0.625 5.287 4.660 0.004 0.000 0.330 510 W C 0.023 176.511 176.519 -0.052 0.000 1.334 510 W CA -0.648 56.643 57.345 -0.089 0.000 1.227 510 W CB 0.731 30.134 29.460 -0.096 0.000 1.178 510 W HN -0.097 nan 8.180 nan 0.000 0.560 511 K N 6.453 126.491 120.400 -0.603 0.000 2.257 511 K HA 0.402 4.724 4.320 0.004 0.000 0.270 511 K C -0.153 175.761 176.600 -1.143 0.000 1.098 511 K CA -0.321 55.593 56.287 -0.621 0.000 0.943 511 K CB 0.386 32.677 32.500 -0.349 0.000 1.316 511 K HN 0.497 nan 8.250 nan 0.000 0.447 512 A N 4.864 127.005 122.820 -1.132 0.000 2.454 512 A HA 0.254 4.577 4.320 0.004 0.000 0.260 512 A C -1.031 176.213 177.584 -0.567 0.000 1.106 512 A CA -0.872 50.445 52.037 -1.200 0.000 0.780 512 A CB 0.124 18.816 19.000 -0.514 0.000 1.044 512 A HN 0.411 nan 8.150 nan 0.000 0.498 513 P HA -0.040 nan 4.420 nan 0.000 0.241 513 P C -0.132 177.051 177.300 -0.195 0.000 1.191 513 P CA -0.012 62.979 63.100 -0.182 0.000 0.771 513 P CB 0.021 31.703 31.700 -0.030 0.000 0.929 514 R N -0.469 119.828 120.500 -0.337 0.000 3.251 514 R HA -0.115 4.227 4.340 0.004 0.000 0.249 514 R C 0.795 176.946 176.300 -0.249 0.000 0.949 514 R CA 0.309 55.985 56.100 -0.707 0.000 0.645 514 R CB -2.427 27.443 30.300 -0.717 0.000 1.065 514 R HN 0.366 nan 8.270 nan 0.000 0.452 515 G N -0.436 108.394 108.800 0.050 0.000 2.753 515 G HA2 0.388 4.351 3.960 0.004 0.000 0.285 515 G HA3 0.388 4.351 3.960 0.004 0.000 0.285 515 G C 0.267 175.265 174.900 0.162 0.000 1.344 515 G CA -0.543 44.619 45.100 0.103 0.000 1.050 515 G HN 0.244 nan 8.290 nan 0.000 0.532 516 R N -1.674 118.875 120.500 0.081 0.000 2.246 516 R HA 0.224 4.567 4.340 0.004 0.000 0.199 516 R C -0.294 175.673 176.300 -0.555 0.000 0.984 516 R CA 0.494 56.500 56.100 -0.157 0.000 1.015 516 R CB -0.038 30.145 30.300 -0.195 0.000 0.930 516 R HN 0.311 nan 8.270 nan 0.000 0.475 517 F N 0.958 120.949 119.950 0.069 0.000 2.627 517 F HA 0.291 4.821 4.527 0.004 0.000 0.344 517 F C -1.214 174.708 175.800 0.203 0.000 1.505 517 F CA -1.208 56.669 58.000 -0.205 0.000 1.111 517 F CB 0.939 39.585 39.000 -0.589 0.000 1.585 517 F HN -0.200 nan 8.300 nan 0.000 0.582 518 D N 1.678 122.370 120.400 0.486 0.000 2.280 518 D HA 0.248 4.891 4.640 0.004 0.000 0.243 518 D C 0.146 176.752 176.300 0.511 0.000 1.129 518 D CA -0.127 54.178 54.000 0.507 0.000 0.848 518 D CB 2.494 43.629 40.800 0.558 0.000 1.107 518 D HN -0.022 nan 8.370 nan 0.000 0.471 519 V N 3.547 123.694 119.914 0.388 0.000 2.529 519 V HA -0.008 4.115 4.120 0.004 0.000 0.292 519 V C 1.046 177.175 176.094 0.059 0.000 1.028 519 V CA -0.234 62.148 62.300 0.137 0.000 1.074 519 V CB 0.146 32.004 31.823 0.059 0.000 0.958 519 V HN 0.360 nan 8.190 nan 0.000 0.481 520 L N 8.318 129.480 121.223 -0.101 0.000 2.476 520 L HA 0.303 4.646 4.340 0.004 0.000 0.264 520 L C -1.675 174.995 176.870 -0.332 0.000 1.224 520 L CA -1.093 53.551 54.840 -0.326 0.000 0.821 520 L CB 0.541 42.498 42.059 -0.169 0.000 1.101 520 L HN 0.504 nan 8.230 nan 0.000 0.488 521 P HA 0.270 nan 4.420 nan 0.000 0.281 521 P C -1.171 176.050 177.300 -0.130 0.000 1.264 521 P CA -0.631 62.259 63.100 -0.351 0.000 0.824 521 P CB 1.094 32.444 31.700 -0.583 0.000 1.092 522 L N 1.171 122.388 121.223 -0.010 0.000 2.326 522 L HA 0.301 4.644 4.340 0.004 0.000 0.278 522 L C 0.386 177.309 176.870 0.089 0.000 1.092 522 L CA -0.733 54.163 54.840 0.094 0.000 0.810 522 L CB 0.487 42.646 42.059 0.166 0.000 1.153 522 L HN 0.238 nan 8.230 nan 0.000 0.439 523 L N 5.421 126.730 121.223 0.143 0.000 2.324 523 L HA 0.490 4.833 4.340 0.004 0.000 0.274 523 L C -0.838 176.012 176.870 -0.033 0.000 1.012 523 L CA -0.022 54.821 54.840 0.005 0.000 0.859 523 L CB 0.903 43.000 42.059 0.062 0.000 1.224 523 L HN 0.369 nan 8.230 nan 0.000 0.429 524 L N 4.268 125.465 121.223 -0.043 0.000 2.322 524 L HA 0.562 4.904 4.340 0.004 0.000 0.281 524 L C -0.211 176.554 176.870 -0.176 0.000 1.014 524 L CA -0.521 54.287 54.840 -0.053 0.000 0.815 524 L CB 1.752 43.823 42.059 0.020 0.000 1.247 524 L HN 0.575 nan 8.230 nan 0.000 0.421 525 Q N 2.939 122.636 119.800 -0.172 0.000 2.368 525 Q HA 0.680 5.022 4.340 0.004 0.000 0.263 525 Q C -1.193 174.650 176.000 -0.261 0.000 1.009 525 Q CA -0.545 55.129 55.803 -0.216 0.000 0.818 525 Q CB 1.819 30.519 28.738 -0.062 0.000 1.239 525 Q HN 0.781 nan 8.270 nan 0.000 0.464 526 A N 4.191 126.793 122.820 -0.364 0.000 2.330 526 A HA 0.357 4.680 4.320 0.004 0.000 0.327 526 A C 0.225 177.286 177.584 -0.871 0.000 1.155 526 A CA -0.392 51.184 52.037 -0.769 0.000 0.803 526 A CB 0.721 19.511 19.000 -0.350 0.000 1.208 526 A HN 1.121 nan 8.150 nan 0.000 0.477 527 N N 0.813 118.553 118.700 -1.599 0.000 2.708 527 N HA -0.271 4.472 4.740 0.004 0.000 0.249 527 N C 1.017 176.351 175.510 -0.293 0.000 1.097 527 N CA 1.417 54.081 53.050 -0.643 0.000 0.710 527 N CB -0.641 37.705 38.487 -0.236 0.000 1.032 527 N HN 2.209 nan 8.380 nan 0.000 0.551 528 G N -1.476 107.145 108.800 -0.299 0.000 2.179 528 G HA2 -0.310 3.652 3.960 0.004 0.000 0.260 528 G HA3 -0.310 3.652 3.960 0.004 0.000 0.260 528 G C 0.184 175.026 174.900 -0.097 0.000 0.977 528 G CA 0.472 45.468 45.100 -0.174 0.000 0.641 528 G HN 0.562 nan 8.290 nan 0.000 0.533 529 N N 1.150 119.760 118.700 -0.149 0.000 2.347 529 N HA 0.309 5.052 4.740 0.004 0.000 0.253 529 N C -0.043 175.403 175.510 -0.108 0.000 1.274 529 N CA -0.230 52.768 53.050 -0.086 0.000 0.941 529 N CB 0.269 38.698 38.487 -0.096 0.000 1.200 529 N HN 0.179 nan 8.380 nan 0.000 0.514 530 D N 1.107 121.472 120.400 -0.059 0.000 2.399 530 D HA 0.135 4.778 4.640 0.004 0.000 0.241 530 D C -1.805 174.282 176.300 -0.355 0.000 1.133 530 D CA -0.551 53.336 54.000 -0.188 0.000 0.890 530 D CB 0.139 40.968 40.800 0.048 0.000 1.201 530 D HN 0.286 nan 8.370 nan 0.000 0.432 531 P HA 0.140 nan 4.420 nan 0.000 0.272 531 P C -0.688 176.375 177.300 -0.395 0.000 1.240 531 P CA -0.215 62.482 63.100 -0.672 0.000 0.791 531 P CB 1.168 32.022 31.700 -1.409 0.000 0.978 532 E N 0.317 120.334 120.200 -0.305 0.000 2.343 532 E HA 0.473 4.826 4.350 0.004 0.000 0.270 532 E C -0.660 175.664 176.600 -0.461 0.000 0.895 532 E CA -0.960 55.233 56.400 -0.345 0.000 0.767 532 E CB 1.763 31.274 29.700 -0.314 0.000 1.248 532 E HN 0.336 nan 8.360 nan 0.000 0.440 533 L N 2.252 123.093 121.223 -0.638 0.000 2.334 533 L HA 0.531 4.873 4.340 0.004 0.000 0.277 533 L C -0.918 175.325 176.870 -1.044 0.000 1.075 533 L CA -0.288 54.204 54.840 -0.581 0.000 0.804 533 L CB 0.323 42.172 42.059 -0.350 0.000 1.174 533 L HN 0.451 nan 8.230 nan 0.000 0.438 534 F N 0.444 120.180 119.950 -0.357 0.000 2.628 534 F HA 0.323 4.853 4.527 0.004 0.000 0.309 534 F C -0.265 175.316 175.800 -0.364 0.000 1.108 534 F CA -0.662 56.988 58.000 -0.582 0.000 0.971 534 F CB 1.765 40.044 39.000 -1.203 0.000 1.279 534 F HN 0.334 nan 8.300 nan 0.000 0.441 535 Q N 3.354 123.096 119.800 -0.097 0.000 2.290 535 Q HA 0.542 4.885 4.340 0.004 0.000 0.259 535 Q C -0.802 175.339 176.000 0.235 0.000 0.941 535 Q CA -0.594 55.251 55.803 0.069 0.000 0.912 535 Q CB 1.339 30.142 28.738 0.109 0.000 1.244 535 Q HN 0.722 nan 8.270 nan 0.000 0.441 536 I N 6.534 127.263 120.570 0.266 0.000 2.533 536 I HA 0.085 4.258 4.170 0.004 0.000 0.284 536 I C -1.940 174.307 176.117 0.216 0.000 1.109 536 I CA -1.824 59.662 61.300 0.309 0.000 1.412 536 I CB 0.654 38.742 38.000 0.148 0.000 1.396 536 I HN 0.465 nan 8.210 nan 0.000 0.543 537 P HA -0.005 nan 4.420 nan 0.000 0.260 537 P C -2.016 175.345 177.300 0.102 0.000 1.185 537 P CA -0.684 62.503 63.100 0.145 0.000 0.763 537 P CB 0.106 31.869 31.700 0.106 0.000 0.776 538 P HA -0.252 nan 4.420 nan 0.000 0.216 538 P C 1.455 178.794 177.300 0.066 0.000 1.154 538 P CA 1.478 64.630 63.100 0.086 0.000 0.865 538 P CB -0.228 31.526 31.700 0.090 0.000 0.789 539 E N -0.673 119.562 120.200 0.057 0.000 2.331 539 E HA -0.163 4.189 4.350 0.004 0.000 0.199 539 E C 1.343 177.963 176.600 0.034 0.000 1.008 539 E CA 1.151 57.576 56.400 0.041 0.000 0.843 539 E CB -0.948 28.773 29.700 0.036 0.000 0.761 539 E HN 0.228 nan 8.360 nan 0.000 0.507 540 L N 0.937 122.182 121.223 0.036 0.000 2.567 540 L HA 0.102 4.444 4.340 0.004 0.000 0.225 540 L C 0.510 177.398 176.870 0.031 0.000 1.119 540 L CA 0.269 55.125 54.840 0.026 0.000 0.871 540 L CB 0.466 42.533 42.059 0.015 0.000 1.036 540 L HN -0.111 nan 8.230 nan 0.000 0.459 541 V N 1.537 121.474 119.914 0.038 0.000 2.320 541 V HA 0.197 4.320 4.120 0.004 0.000 0.265 541 V C 0.018 176.141 176.094 0.050 0.000 1.048 541 V CA -0.797 61.525 62.300 0.037 0.000 0.865 541 V CB 1.183 33.025 31.823 0.032 0.000 1.043 541 V HN -0.009 nan 8.190 nan 0.000 0.474 542 L N 5.884 127.139 121.223 0.053 0.000 2.360 542 L HA 0.433 4.776 4.340 0.004 0.000 0.276 542 L C 0.160 177.063 176.870 0.055 0.000 1.121 542 L CA 0.808 55.671 54.840 0.038 0.000 0.845 542 L CB 0.369 42.444 42.059 0.026 0.000 1.143 542 L HN 0.662 nan 8.230 nan 0.000 0.452 543 E N 3.323 123.537 120.200 0.024 0.000 2.312 543 E HA 0.615 4.967 4.350 0.004 0.000 0.267 543 E C -1.475 175.080 176.600 -0.074 0.000 0.894 543 E CA -0.986 55.432 56.400 0.030 0.000 0.773 543 E CB 2.518 32.271 29.700 0.088 0.000 1.241 543 E HN 0.374 nan 8.360 nan 0.000 0.432 544 V N 2.922 122.770 119.914 -0.111 0.000 2.444 544 V HA 0.323 4.446 4.120 0.004 0.000 0.294 544 V C -2.467 173.596 176.094 -0.051 0.000 1.022 544 V CA -2.121 60.060 62.300 -0.197 0.000 0.850 544 V CB 1.469 32.949 31.823 -0.572 0.000 0.992 544 V HN 0.543 nan 8.190 nan 0.000 0.426 545 P HA 0.295 nan 4.420 nan 0.000 0.276 545 P C -0.708 176.625 177.300 0.056 0.000 1.235 545 P CA -0.203 62.896 63.100 -0.000 0.000 0.772 545 P CB 0.454 32.151 31.700 -0.004 0.000 0.871 546 I N 4.785 125.429 120.570 0.124 0.000 2.342 546 I HA 0.360 4.533 4.170 0.004 0.000 0.291 546 I C 1.045 177.309 176.117 0.245 0.000 1.010 546 I CA -0.269 61.148 61.300 0.195 0.000 1.308 546 I CB 0.279 38.464 38.000 0.309 0.000 1.400 546 I HN 0.456 nan 8.210 nan 0.000 0.488 547 R N 4.946 125.549 120.500 0.170 0.000 2.855 547 R HA 0.514 4.857 4.340 0.004 0.000 0.266 547 R C -1.205 175.127 176.300 0.054 0.000 1.034 547 R CA -0.729 55.499 56.100 0.214 0.000 0.944 547 R CB 2.148 32.570 30.300 0.205 0.000 1.219 547 R HN 0.561 nan 8.270 nan 0.000 0.474 548 H N 1.675 120.689 119.070 -0.093 0.000 2.472 548 H HA 0.317 4.876 4.556 0.004 0.000 0.338 548 H C -1.735 173.350 175.328 -0.405 0.000 1.133 548 H CA -2.103 53.745 56.048 -0.334 0.000 1.216 548 H CB 2.397 31.931 29.762 -0.379 0.000 1.497 548 H HN 0.357 nan 8.280 nan 0.000 0.500 549 P HA -0.025 nan 4.420 nan 0.000 0.230 549 P C 0.137 177.217 177.300 -0.367 0.000 1.158 549 P CA 1.069 63.603 63.100 -0.944 0.000 0.769 549 P CB 0.758 31.662 31.700 -1.326 0.000 0.807 550 K N -2.303 118.012 120.400 -0.141 0.000 2.550 550 K HA 0.170 4.493 4.320 0.004 0.000 0.205 550 K C 0.023 176.483 176.600 -0.233 0.000 1.429 550 K CA -0.081 56.051 56.287 -0.257 0.000 0.997 550 K CB 0.344 32.599 32.500 -0.409 0.000 1.328 550 K HN -0.070 nan 8.250 nan 0.000 0.546 551 F N 2.809 122.564 119.950 -0.325 0.000 2.405 551 F HA 0.121 4.651 4.527 0.004 0.000 0.358 551 F C 1.116 176.647 175.800 -0.449 0.000 1.151 551 F CA -1.501 56.143 58.000 -0.593 0.000 1.161 551 F CB 0.601 38.863 39.000 -1.230 0.000 1.245 551 F HN 0.036 nan 8.300 nan 0.000 0.545 552 D N 3.451 123.833 120.400 -0.029 0.000 2.310 552 D HA -0.171 4.472 4.640 0.004 0.000 0.212 552 D C 1.861 178.211 176.300 0.083 0.000 0.965 552 D CA 0.984 55.011 54.000 0.044 0.000 0.879 552 D CB 0.035 40.892 40.800 0.096 0.000 0.921 552 D HN 0.633 nan 8.370 nan 0.000 0.510 553 W N -0.909 120.485 121.300 0.158 0.000 2.905 553 W HA 0.053 4.715 4.660 0.004 0.000 0.251 553 W C 1.042 177.608 176.519 0.078 0.000 1.305 553 W CA -0.552 56.838 57.345 0.075 0.000 1.465 553 W CB -1.127 28.327 29.460 -0.010 0.000 1.122 553 W HN -0.095 nan 8.180 nan 0.000 0.659 554 F N 3.910 123.657 119.950 -0.339 0.000 2.095 554 F HA -0.242 4.287 4.527 0.004 0.000 0.298 554 F C 2.747 178.580 175.800 0.056 0.000 1.104 554 F CA 3.192 61.073 58.000 -0.199 0.000 1.232 554 F CB -0.335 38.520 39.000 -0.242 0.000 0.987 554 F HN -0.126 nan 8.300 nan 0.000 0.475 555 K N -0.442 120.117 120.400 0.265 0.000 2.218 555 K HA -0.207 4.115 4.320 0.004 0.000 0.205 555 K C 1.231 177.908 176.600 0.129 0.000 1.046 555 K CA 1.964 58.373 56.287 0.203 0.000 0.933 555 K CB -0.697 31.897 32.500 0.157 0.000 0.728 555 K HN 0.251 nan 8.250 nan 0.000 0.454 556 D N 1.159 121.636 120.400 0.130 0.000 2.371 556 D HA -0.037 4.605 4.640 0.004 0.000 0.221 556 D C 1.666 178.003 176.300 0.063 0.000 0.986 556 D CA 0.594 54.656 54.000 0.103 0.000 0.899 556 D CB 0.087 40.965 40.800 0.130 0.000 0.902 556 D HN 0.316 nan 8.370 nan 0.000 0.530 557 L N -0.026 121.207 121.223 0.016 0.000 2.465 557 L HA 0.026 4.369 4.340 0.004 0.000 0.224 557 L C 1.551 178.432 176.870 0.019 0.000 1.145 557 L CA 0.471 55.287 54.840 -0.041 0.000 0.834 557 L CB -0.319 41.602 42.059 -0.230 0.000 0.944 557 L HN 0.081 nan 8.230 nan 0.000 0.451 558 G N 0.756 109.582 108.800 0.044 0.000 2.198 558 G HA2 -0.284 3.679 3.960 0.004 0.000 0.260 558 G HA3 -0.284 3.679 3.960 0.004 0.000 0.260 558 G C 0.050 174.958 174.900 0.015 0.000 1.025 558 G CA -0.022 45.114 45.100 0.061 0.000 0.769 558 G HN 0.250 nan 8.290 nan 0.000 0.507 559 L N -0.330 120.877 121.223 -0.026 0.000 2.357 559 L HA 0.784 5.126 4.340 0.004 0.000 0.273 559 L C 0.609 177.378 176.870 -0.169 0.000 1.080 559 L CA -0.544 54.213 54.840 -0.138 0.000 0.803 559 L CB 1.609 43.601 42.059 -0.111 0.000 1.174 559 L HN 0.470 nan 8.230 nan 0.000 0.443 560 K N 1.302 121.476 120.400 -0.376 0.000 2.579 560 K HA 0.497 4.820 4.320 0.004 0.000 0.284 560 K C -2.074 174.583 176.600 0.095 0.000 0.990 560 K CA -1.044 55.152 56.287 -0.151 0.000 0.880 560 K CB 2.302 34.632 32.500 -0.284 0.000 1.488 560 K HN 0.579 nan 8.250 nan 0.000 0.425 561 W N 2.500 123.834 121.300 0.056 0.000 3.167 561 W HA 0.343 5.006 4.660 0.005 0.000 0.324 561 W C -1.149 175.485 176.519 0.192 0.000 1.230 561 W CA -0.859 56.587 57.345 0.168 0.000 1.184 561 W CB 1.638 31.061 29.460 -0.061 0.000 1.414 561 W HN 0.715 nan 8.180 nan 0.000 0.551 562 Y N 0.562 120.781 120.300 -0.135 0.000 2.357 562 Y HA 0.495 5.047 4.550 0.004 0.000 0.340 562 Y C 1.071 177.172 175.900 0.336 0.000 1.260 562 Y CA 0.368 58.465 58.100 -0.006 0.000 1.425 562 Y CB 0.086 38.407 38.460 -0.232 0.000 1.326 562 Y HN 0.431 nan 8.280 nan 0.000 0.580 563 G N 1.084 110.137 108.800 0.422 0.000 2.744 563 G HA2 0.066 4.028 3.960 0.004 0.000 0.211 563 G HA3 0.066 4.028 3.960 0.004 0.000 0.211 563 G C -0.402 174.845 174.900 0.578 0.000 1.146 563 G CA -0.047 45.358 45.100 0.507 0.000 0.787 563 G HN 0.518 nan 8.290 nan 0.000 0.534 564 L N 2.670 124.181 121.223 0.481 0.000 2.277 564 L HA 0.495 4.838 4.340 0.004 0.000 0.284 564 L C -2.339 174.673 176.870 0.237 0.000 1.028 564 L CA -2.690 52.331 54.840 0.302 0.000 0.835 564 L CB 1.665 43.834 42.059 0.185 0.000 1.215 564 L HN -0.179 nan 8.230 nan 0.000 0.425 565 P HA 0.360 nan 4.420 nan 0.000 0.287 565 P C -1.372 175.844 177.300 -0.140 0.000 1.281 565 P CA -0.418 62.566 63.100 -0.193 0.000 0.781 565 P CB 1.598 32.792 31.700 -0.842 0.000 0.903 566 A N 4.300 127.029 122.820 -0.152 0.000 2.855 566 A HA 0.339 4.662 4.320 0.004 0.000 0.313 566 A C -0.228 177.111 177.584 -0.409 0.000 1.173 566 A CA -0.614 51.259 52.037 -0.273 0.000 0.753 566 A CB 0.403 19.256 19.000 -0.244 0.000 1.200 566 A HN 0.300 nan 8.150 nan 0.000 0.442 567 V N 2.446 121.988 119.914 -0.620 0.000 2.557 567 V HA 0.112 4.234 4.120 0.004 0.000 0.301 567 V C 1.293 176.941 176.094 -0.743 0.000 1.026 567 V CA 1.692 63.571 62.300 -0.702 0.000 1.137 567 V CB 0.919 32.157 31.823 -0.974 0.000 0.917 567 V HN 1.107 nan 8.190 nan 0.000 0.484 568 S N 1.527 116.984 115.700 -0.405 0.000 2.900 568 S HA 0.100 4.572 4.470 0.004 0.000 0.253 568 S C 0.612 175.135 174.600 -0.129 0.000 1.029 568 S CA -0.088 57.958 58.200 -0.257 0.000 1.096 568 S CB -0.078 63.010 63.200 -0.186 0.000 1.067 568 S HN 0.839 nan 8.310 nan 0.000 0.610 569 N N 0.932 119.556 118.700 -0.125 0.000 2.235 569 N HA 0.341 5.084 4.740 0.004 0.000 0.231 569 N C -0.138 175.381 175.510 0.015 0.000 1.177 569 N CA -0.379 52.637 53.050 -0.057 0.000 0.874 569 N CB -0.171 38.266 38.487 -0.084 0.000 1.097 569 N HN 0.365 nan 8.380 nan 0.000 0.518 570 M N 0.381 120.014 119.600 0.055 0.000 2.494 570 M HA 0.397 4.879 4.480 0.004 0.000 0.300 570 M C -0.615 175.814 176.300 0.216 0.000 1.189 570 M CA -0.946 54.455 55.300 0.168 0.000 0.982 570 M CB 2.098 34.842 32.600 0.239 0.000 1.534 570 M HN 0.049 nan 8.290 nan 0.000 0.488 571 L N 2.276 123.629 121.223 0.218 0.000 2.313 571 L HA 0.539 4.881 4.340 0.004 0.000 0.283 571 L C -1.491 175.495 176.870 0.194 0.000 1.013 571 L CA -0.980 53.971 54.840 0.185 0.000 0.816 571 L CB 1.368 43.484 42.059 0.095 0.000 1.236 571 L HN 0.568 nan 8.230 nan 0.000 0.419 572 L N 4.977 126.312 121.223 0.187 0.000 2.257 572 L HA 0.442 4.785 4.340 0.004 0.000 0.290 572 L C -0.418 176.464 176.870 0.021 0.000 1.044 572 L CA 0.258 55.085 54.840 -0.022 0.000 0.810 572 L CB 1.259 43.312 42.059 -0.010 0.000 1.193 572 L HN 0.713 nan 8.230 nan 0.000 0.425 573 E N 5.821 125.956 120.200 -0.109 0.000 2.151 573 E HA 0.539 4.892 4.350 0.004 0.000 0.275 573 E C -1.445 175.081 176.600 -0.123 0.000 0.936 573 E CA -0.513 55.843 56.400 -0.073 0.000 0.777 573 E CB 0.989 30.640 29.700 -0.081 0.000 1.108 573 E HN 0.733 nan 8.360 nan 0.000 0.401 574 I N 3.682 124.186 120.570 -0.111 0.000 2.512 574 I HA 0.305 4.477 4.170 0.004 0.000 0.287 574 I C 0.700 176.580 176.117 -0.395 0.000 1.069 574 I CA -0.726 60.383 61.300 -0.318 0.000 1.056 574 I CB 2.046 39.841 38.000 -0.342 0.000 1.229 574 I HN 0.891 nan 8.210 nan 0.000 0.429 575 G N 4.170 112.706 108.800 -0.440 0.000 2.361 575 G HA2 -0.135 3.827 3.960 0.004 0.000 0.294 575 G HA3 -0.135 3.827 3.960 0.004 0.000 0.294 575 G C 1.048 175.965 174.900 0.028 0.000 1.004 575 G CA 0.889 45.913 45.100 -0.127 0.000 0.870 575 G HN 1.564 nan 8.290 nan 0.000 0.510 576 G N -1.892 106.888 108.800 -0.034 0.000 2.268 576 G HA2 -0.242 3.720 3.960 0.004 0.000 0.240 576 G HA3 -0.242 3.720 3.960 0.004 0.000 0.240 576 G C 0.579 175.424 174.900 -0.091 0.000 1.010 576 G CA 0.371 45.463 45.100 -0.014 0.000 0.618 576 G HN 1.286 nan 8.290 nan 0.000 0.516 577 L N 1.189 122.300 121.223 -0.187 0.000 2.426 577 L HA 0.469 4.812 4.340 0.004 0.000 0.271 577 L C 0.363 177.013 176.870 -0.367 0.000 1.169 577 L CA -0.054 54.568 54.840 -0.363 0.000 0.836 577 L CB 0.667 42.397 42.059 -0.549 0.000 1.112 577 L HN 0.230 nan 8.230 nan 0.000 0.465 578 E N 3.034 122.963 120.200 -0.453 0.000 2.129 578 E HA 0.322 4.675 4.350 0.004 0.000 0.268 578 E C -1.398 174.938 176.600 -0.439 0.000 0.900 578 E CA -0.327 55.887 56.400 -0.310 0.000 0.755 578 E CB 1.246 30.850 29.700 -0.161 0.000 1.117 578 E HN 0.288 nan 8.360 nan 0.000 0.410 579 F N 2.037 121.958 119.950 -0.049 0.000 2.309 579 F HA 0.082 4.611 4.527 0.004 0.000 0.366 579 F C 1.561 177.393 175.800 0.054 0.000 1.104 579 F CA -0.474 57.520 58.000 -0.009 0.000 1.179 579 F CB 1.007 39.984 39.000 -0.038 0.000 1.437 579 F HN 0.418 nan 8.300 nan 0.000 0.528 580 S N 1.232 117.036 115.700 0.173 0.000 2.515 580 S HA 0.216 4.689 4.470 0.004 0.000 0.231 580 S C 0.793 175.513 174.600 0.200 0.000 0.987 580 S CA 0.277 58.570 58.200 0.155 0.000 0.936 580 S CB 0.041 63.304 63.200 0.106 0.000 0.766 580 S HN 0.480 nan 8.310 nan 0.000 0.528 581 A N 0.909 123.902 122.820 0.288 0.000 2.410 581 A HA 0.590 4.912 4.320 0.004 0.000 0.289 581 A C -0.127 177.699 177.584 0.403 0.000 1.200 581 A CA -0.644 51.596 52.037 0.338 0.000 0.751 581 A CB 0.312 19.539 19.000 0.378 0.000 1.161 581 A HN 0.984 nan 8.150 nan 0.000 0.459 582 C N 0.845 120.324 119.300 0.297 0.000 3.327 582 C HA 0.463 4.926 4.460 0.004 0.000 0.192 582 C C -2.642 172.468 174.990 0.200 0.000 1.603 582 C CA -1.808 57.356 59.018 0.243 0.000 1.222 582 C CB -0.318 27.607 27.740 0.307 0.000 1.981 582 C HN 0.582 nan 8.230 nan 0.000 0.563 583 P HA 0.230 nan 4.420 nan 0.000 0.262 583 P C -0.584 176.724 177.300 0.013 0.000 1.182 583 P CA 1.129 64.175 63.100 -0.089 0.000 0.761 583 P CB 0.365 31.997 31.700 -0.114 0.000 0.795 584 F N 0.130 120.016 119.950 -0.107 0.000 2.588 584 F HA 0.786 5.315 4.527 0.004 0.000 0.314 584 F C -0.691 175.027 175.800 -0.137 0.000 1.069 584 F CA -1.339 56.607 58.000 -0.091 0.000 0.931 584 F CB 1.601 40.414 39.000 -0.312 0.000 1.260 584 F HN 0.408 nan 8.300 nan 0.000 0.465 585 S N 0.162 115.992 115.700 0.217 0.000 2.556 585 S HA 0.913 5.385 4.470 0.004 0.000 0.271 585 S C -0.722 173.857 174.600 -0.035 0.000 1.135 585 S CA -0.164 58.083 58.200 0.079 0.000 0.858 585 S CB 1.449 64.738 63.200 0.147 0.000 1.114 585 S HN 1.449 nan 8.310 nan 0.000 0.468 586 G N 0.175 108.900 108.800 -0.125 0.000 3.088 586 G HA2 0.740 4.703 3.960 0.004 0.000 0.197 586 G HA3 0.740 4.703 3.960 0.004 0.000 0.197 586 G C -1.296 173.616 174.900 0.020 0.000 1.611 586 G CA -0.185 44.754 45.100 -0.268 0.000 0.771 586 G HN 1.198 nan 8.290 nan 0.000 0.789 587 W N -1.633 119.674 121.300 0.011 0.000 3.137 587 W HA 0.770 5.432 4.660 0.004 0.000 0.324 587 W C -1.710 174.819 176.519 0.016 0.000 1.253 587 W CA -2.244 55.127 57.345 0.043 0.000 1.183 587 W CB 0.328 29.855 29.460 0.112 0.000 1.424 587 W HN 0.417 nan 8.180 nan 0.000 0.566 588 Y N 2.614 123.117 120.300 0.339 0.000 2.336 588 Y HA 0.313 4.866 4.550 0.004 0.000 0.331 588 Y C 0.954 176.918 175.900 0.106 0.000 1.211 588 Y CA -0.591 57.586 58.100 0.129 0.000 1.346 588 Y CB 1.254 39.693 38.460 -0.036 0.000 1.271 588 Y HN 0.425 nan 8.280 nan 0.000 0.538 589 M N 2.338 122.088 119.600 0.250 0.000 2.264 589 M HA 0.329 4.811 4.480 0.004 0.000 0.352 589 M C 1.164 177.468 176.300 0.007 0.000 1.173 589 M CA 0.019 55.398 55.300 0.131 0.000 1.075 589 M CB 1.256 33.912 32.600 0.094 0.000 1.621 589 M HN 0.890 nan 8.290 nan 0.000 0.457 590 G N 1.512 110.273 108.800 -0.065 0.000 2.556 590 G HA2 -0.323 3.640 3.960 0.004 0.000 0.220 590 G HA3 -0.323 3.640 3.960 0.004 0.000 0.220 590 G C 1.147 175.916 174.900 -0.218 0.000 1.156 590 G CA 1.833 46.819 45.100 -0.191 0.000 0.766 590 G HN 0.895 nan 8.290 nan 0.000 0.583 591 T N -0.574 113.908 114.554 -0.121 0.000 2.849 591 T HA -0.072 4.280 4.350 0.004 0.000 0.270 591 T C 1.936 176.498 174.700 -0.230 0.000 1.066 591 T CA 1.686 63.678 62.100 -0.181 0.000 1.130 591 T CB -0.336 68.405 68.868 -0.212 0.000 0.864 591 T HN 0.567 nan 8.240 nan 0.000 0.481 592 E N 0.967 121.047 120.200 -0.200 0.000 2.118 592 E HA -0.059 4.293 4.350 0.004 0.000 0.195 592 E C 2.073 178.409 176.600 -0.440 0.000 0.992 592 E CA 1.411 57.695 56.400 -0.193 0.000 0.804 592 E CB -0.337 29.387 29.700 0.040 0.000 0.741 592 E HN 0.607 nan 8.360 nan 0.000 0.458 593 I N 0.281 120.430 120.570 -0.702 0.000 2.364 593 I HA -0.041 4.131 4.170 0.004 0.000 0.241 593 I C 2.629 178.212 176.117 -0.890 0.000 1.082 593 I CA 0.856 61.466 61.300 -1.149 0.000 1.401 593 I CB -0.579 36.581 38.000 -1.401 0.000 1.126 593 I HN 0.095 nan 8.210 nan 0.000 0.429 594 G N 0.805 109.290 108.800 -0.524 0.000 2.440 594 G HA2 -0.151 3.812 3.960 0.004 0.000 0.218 594 G HA3 -0.151 3.812 3.960 0.004 0.000 0.218 594 G C 1.606 176.451 174.900 -0.092 0.000 1.154 594 G CA 1.174 46.155 45.100 -0.199 0.000 0.767 594 G HN 0.216 nan 8.290 nan 0.000 0.552 595 V N 0.435 120.253 119.914 -0.161 0.000 2.326 595 V HA 0.036 4.158 4.120 0.004 0.000 0.238 595 V C 2.846 178.877 176.094 -0.105 0.000 1.038 595 V CA 1.188 63.420 62.300 -0.114 0.000 1.032 595 V CB -0.390 31.341 31.823 -0.154 0.000 0.675 595 V HN 0.143 nan 8.190 nan 0.000 0.467 596 R N 0.988 121.393 120.500 -0.159 0.000 2.055 596 R HA -0.007 4.335 4.340 0.004 0.000 0.228 596 R C 2.053 178.296 176.300 -0.095 0.000 1.143 596 R CA 1.343 57.370 56.100 -0.121 0.000 0.945 596 R CB -1.374 28.846 30.300 -0.134 0.000 0.841 596 R HN 0.470 nan 8.270 nan 0.000 0.429 597 N N 0.564 119.118 118.700 -0.244 0.000 2.120 597 N HA -0.136 4.607 4.740 0.004 0.000 0.188 597 N C 1.964 177.497 175.510 0.040 0.000 1.024 597 N CA 1.294 54.201 53.050 -0.239 0.000 0.852 597 N CB -0.390 37.557 38.487 -0.899 0.000 1.003 597 N HN 0.426 nan 8.380 nan 0.000 0.424 598 Y N -0.571 119.653 120.300 -0.125 0.000 2.347 598 Y HA 0.020 4.573 4.550 0.004 0.000 0.294 598 Y C 1.863 177.818 175.900 0.092 0.000 1.117 598 Y CA 0.275 58.388 58.100 0.021 0.000 1.184 598 Y CB 0.291 38.738 38.460 -0.022 0.000 1.047 598 Y HN 0.065 nan 8.280 nan 0.000 0.546 599 C N -0.664 118.754 119.300 0.197 0.000 3.070 599 C HA 0.162 4.624 4.460 0.004 0.000 0.280 599 C C 0.258 175.294 174.990 0.077 0.000 1.264 599 C CA -0.783 58.311 59.018 0.128 0.000 1.690 599 C CB -0.881 26.909 27.740 0.083 0.000 2.049 599 C HN 0.236 nan 8.230 nan 0.000 0.636 600 D N 1.484 121.924 120.400 0.067 0.000 2.443 600 D HA 0.007 4.649 4.640 0.004 0.000 0.239 600 D C 0.855 177.191 176.300 0.060 0.000 1.136 600 D CA 0.524 54.549 54.000 0.041 0.000 0.879 600 D CB 0.370 41.192 40.800 0.037 0.000 1.195 600 D HN 0.361 nan 8.370 nan 0.000 0.443 601 N N -0.126 118.598 118.700 0.040 0.000 2.289 601 N HA -0.112 4.631 4.740 0.004 0.000 0.184 601 N C 0.904 176.440 175.510 0.044 0.000 1.016 601 N CA 0.525 53.602 53.050 0.045 0.000 0.872 601 N CB 0.196 38.702 38.487 0.032 0.000 0.973 601 N HN 0.134 nan 8.380 nan 0.000 0.433 602 S N -0.186 115.539 115.700 0.041 0.000 2.575 602 S HA 0.192 4.665 4.470 0.004 0.000 0.215 602 S C 0.885 175.512 174.600 0.044 0.000 0.966 602 S CA 0.113 58.336 58.200 0.038 0.000 0.911 602 S CB 0.319 63.541 63.200 0.036 0.000 0.780 602 S HN 0.211 nan 8.310 nan 0.000 0.514 603 R N -0.010 120.534 120.500 0.072 0.000 2.471 603 R HA 0.370 4.713 4.340 0.004 0.000 0.113 603 R C 0.916 177.256 176.300 0.067 0.000 1.392 603 R CA -0.344 55.821 56.100 0.108 0.000 1.211 603 R CB -1.046 29.381 30.300 0.211 0.000 1.102 603 R HN 0.183 nan 8.270 nan 0.000 0.430 604 Y N 1.431 121.841 120.300 0.185 0.000 2.373 604 Y HA 0.021 4.573 4.550 0.004 0.000 0.293 604 Y C 0.589 176.560 175.900 0.119 0.000 1.129 604 Y CA 1.048 59.253 58.100 0.175 0.000 1.226 604 Y CB -0.246 38.381 38.460 0.279 0.000 1.000 604 Y HN 0.541 nan 8.280 nan 0.000 0.549 605 N N 0.928 119.769 118.700 0.234 0.000 2.667 605 N HA -0.212 4.530 4.740 0.004 0.000 0.263 605 N C 0.439 176.039 175.510 0.150 0.000 1.038 605 N CA 0.328 53.471 53.050 0.155 0.000 0.749 605 N CB -0.958 37.589 38.487 0.101 0.000 0.892 605 N HN 0.605 nan 8.380 nan 0.000 0.546 606 I N -2.266 118.401 120.570 0.162 0.000 3.883 606 I HA 0.083 4.255 4.170 0.004 0.000 0.326 606 I C 1.635 177.834 176.117 0.136 0.000 1.283 606 I CA -0.398 60.974 61.300 0.120 0.000 1.161 606 I CB -0.014 38.022 38.000 0.060 0.000 1.012 606 I HN 0.246 nan 8.210 nan 0.000 0.421 607 L N 1.192 122.513 121.223 0.164 0.000 2.043 607 L HA -0.187 4.156 4.340 0.004 0.000 0.212 607 L C 2.667 179.723 176.870 0.309 0.000 1.075 607 L CA 1.817 56.784 54.840 0.211 0.000 0.752 607 L CB -0.444 41.704 42.059 0.149 0.000 0.891 607 L HN 0.394 nan 8.230 nan 0.000 0.432 608 E N -0.333 120.033 120.200 0.277 0.000 2.031 608 E HA -0.292 4.061 4.350 0.004 0.000 0.193 608 E C 2.035 178.667 176.600 0.054 0.000 0.994 608 E CA 1.412 57.932 56.400 0.201 0.000 0.800 608 E CB -0.097 29.671 29.700 0.114 0.000 0.752 608 E HN 0.467 nan 8.360 nan 0.000 0.447 609 E N 0.758 120.977 120.200 0.031 0.000 2.118 609 E HA -0.184 4.169 4.350 0.004 0.000 0.195 609 E C 2.075 178.634 176.600 -0.068 0.000 0.992 609 E CA 1.164 57.540 56.400 -0.041 0.000 0.804 609 E CB 0.167 29.850 29.700 -0.029 0.000 0.741 609 E HN 0.030 nan 8.360 nan 0.000 0.458 610 V N 0.806 120.742 119.914 0.036 0.000 2.548 610 V HA -0.156 3.966 4.120 0.004 0.000 0.249 610 V C 2.317 178.464 176.094 0.088 0.000 1.055 610 V CA 1.510 63.878 62.300 0.113 0.000 1.065 610 V CB -0.316 31.657 31.823 0.250 0.000 0.681 610 V HN 0.432 nan 8.190 nan 0.000 0.462 611 A N -0.145 122.741 122.820 0.109 0.000 1.930 611 A HA -0.132 4.190 4.320 0.004 0.000 0.215 611 A C 2.266 179.780 177.584 -0.117 0.000 1.176 611 A CA 1.372 53.468 52.037 0.099 0.000 0.632 611 A CB -0.276 18.900 19.000 0.292 0.000 0.819 611 A HN 0.513 nan 8.150 nan 0.000 0.445 612 K N 0.114 120.400 120.400 -0.191 0.000 1.991 612 K HA -0.141 4.181 4.320 0.004 0.000 0.212 612 K C 1.958 178.336 176.600 -0.370 0.000 1.049 612 K CA 1.481 57.609 56.287 -0.265 0.000 0.932 612 K CB -0.203 32.153 32.500 -0.240 0.000 0.717 612 K HN 0.170 nan 8.250 nan 0.000 0.441 613 K N 0.736 120.807 120.400 -0.549 0.000 2.127 613 K HA -0.143 4.180 4.320 0.004 0.000 0.208 613 K C 1.979 178.001 176.600 -0.964 0.000 1.047 613 K CA 1.577 57.240 56.287 -1.040 0.000 0.927 613 K CB -0.263 31.070 32.500 -1.944 0.000 0.716 613 K HN 0.306 nan 8.250 nan 0.000 0.450 614 M N 0.185 119.455 119.600 -0.551 0.000 2.562 614 M HA -0.085 4.398 4.480 0.004 0.000 0.257 614 M C -0.383 175.800 176.300 -0.196 0.000 1.099 614 M CA 0.373 55.513 55.300 -0.267 0.000 1.099 614 M CB -0.428 32.142 32.600 -0.051 0.000 1.427 614 M HN 0.137 nan 8.290 nan 0.000 0.489 615 D N 1.653 121.913 120.400 -0.234 0.000 3.082 615 D HA -0.154 4.489 4.640 0.004 0.000 0.234 615 D C -1.152 175.085 176.300 -0.104 0.000 1.159 615 D CA 0.270 54.165 54.000 -0.176 0.000 0.875 615 D CB -0.502 40.202 40.800 -0.159 0.000 0.946 615 D HN 0.260 nan 8.370 nan 0.000 0.411 616 L N 0.958 122.122 121.223 -0.098 0.000 2.332 616 L HA 0.460 4.802 4.340 0.004 0.000 0.269 616 L C 0.731 177.535 176.870 -0.109 0.000 1.016 616 L CA -1.077 53.744 54.840 -0.032 0.000 0.809 616 L CB 1.043 43.152 42.059 0.084 0.000 1.280 616 L HN 0.109 nan 8.230 nan 0.000 0.447 617 D N 1.770 122.140 120.400 -0.050 0.000 2.416 617 D HA 0.147 4.790 4.640 0.004 0.000 0.240 617 D C 0.315 176.487 176.300 -0.214 0.000 1.250 617 D CA 0.242 54.187 54.000 -0.091 0.000 0.967 617 D CB 0.624 41.421 40.800 -0.005 0.000 1.059 617 D HN 0.342 nan 8.370 nan 0.000 0.512 618 M N 2.503 121.809 119.600 -0.489 0.000 2.571 618 M HA 0.162 4.644 4.480 0.004 0.000 0.235 618 M C 1.600 177.645 176.300 -0.425 0.000 1.216 618 M CA -0.076 54.626 55.300 -0.996 0.000 0.979 618 M CB 0.452 32.265 32.600 -1.312 0.000 1.616 618 M HN 0.128 nan 8.290 nan 0.000 0.469 619 R N 1.667 122.056 120.500 -0.185 0.000 2.153 619 R HA 0.023 4.366 4.340 0.004 0.000 0.218 619 R C 0.033 176.346 176.300 0.023 0.000 1.072 619 R CA 0.825 56.882 56.100 -0.072 0.000 0.990 619 R CB 0.194 30.463 30.300 -0.052 0.000 0.889 619 R HN 0.334 nan 8.270 nan 0.000 0.452 620 K N -0.800 119.657 120.400 0.096 0.000 2.553 620 K HA 0.180 4.503 4.320 0.004 0.000 0.250 620 K C 0.315 177.074 176.600 0.265 0.000 0.953 620 K CA -0.399 55.978 56.287 0.150 0.000 0.800 620 K CB 1.744 34.299 32.500 0.092 0.000 1.243 620 K HN -0.149 nan 8.250 nan 0.000 0.435 621 T N -1.286 113.418 114.554 0.251 0.000 2.822 621 T HA -0.251 4.101 4.350 0.004 0.000 0.270 621 T C 1.712 176.469 174.700 0.095 0.000 1.064 621 T CA 1.887 64.093 62.100 0.176 0.000 1.131 621 T CB -0.603 68.303 68.868 0.064 0.000 0.858 621 T HN 0.658 nan 8.240 nan 0.000 0.483 622 S N 1.749 117.506 115.700 0.095 0.000 2.595 622 S HA -0.028 4.444 4.470 0.004 0.000 0.235 622 S C 1.974 176.623 174.600 0.080 0.000 0.974 622 S CA 0.660 58.898 58.200 0.065 0.000 0.942 622 S CB -0.799 62.432 63.200 0.053 0.000 0.766 622 S HN 0.809 nan 8.310 nan 0.000 0.536 623 S N 1.351 117.134 115.700 0.138 0.000 2.548 623 S HA 0.301 4.774 4.470 0.004 0.000 0.215 623 S C 0.824 175.505 174.600 0.134 0.000 0.976 623 S CA -0.114 58.173 58.200 0.145 0.000 0.908 623 S CB -0.868 62.452 63.200 0.199 0.000 0.781 623 S HN 0.583 nan 8.310 nan 0.000 0.519 624 L N 1.344 122.615 121.223 0.079 0.000 3.634 624 L HA -0.168 4.175 4.340 0.004 0.000 0.423 624 L C 1.541 178.419 176.870 0.013 0.000 1.253 624 L CA 0.546 55.373 54.840 -0.022 0.000 0.885 624 L CB -2.402 39.658 42.059 0.001 0.000 1.789 624 L HN 0.707 nan 8.230 nan 0.000 0.904 625 W N -0.116 121.201 121.300 0.029 0.000 2.381 625 W HA -0.099 4.564 4.660 0.004 0.000 0.301 625 W C 1.764 178.310 176.519 0.045 0.000 1.205 625 W CA 1.261 58.627 57.345 0.034 0.000 1.285 625 W CB -0.743 28.729 29.460 0.020 0.000 1.133 625 W HN 0.240 nan 8.180 nan 0.000 0.521 626 K N 0.984 120.890 120.400 -0.823 0.000 2.103 626 K HA -0.193 4.129 4.320 0.004 0.000 0.207 626 K C 1.489 177.942 176.600 -0.245 0.000 1.048 626 K CA 2.470 58.327 56.287 -0.717 0.000 0.930 626 K CB -0.295 31.614 32.500 -0.985 0.000 0.716 626 K HN 0.071 nan 8.250 nan 0.000 0.444 627 D N 0.253 120.540 120.400 -0.188 0.000 2.117 627 D HA -0.125 4.518 4.640 0.004 0.000 0.198 627 D C 1.956 178.267 176.300 0.017 0.000 0.982 627 D CA 0.945 54.902 54.000 -0.073 0.000 0.828 627 D CB 0.025 40.788 40.800 -0.062 0.000 0.967 627 D HN 0.197 nan 8.370 nan 0.000 0.464 628 Q N 0.169 120.007 119.800 0.063 0.000 2.046 628 Q HA -0.075 4.268 4.340 0.004 0.000 0.200 628 Q C 2.285 178.393 176.000 0.179 0.000 0.975 628 Q CA 1.316 57.197 55.803 0.130 0.000 0.836 628 Q CB -0.168 28.667 28.738 0.162 0.000 0.896 628 Q HN 0.292 nan 8.270 nan 0.000 0.428 629 A N 0.939 123.878 122.820 0.198 0.000 1.902 629 A HA -0.183 4.140 4.320 0.004 0.000 0.217 629 A C 2.056 179.773 177.584 0.223 0.000 1.181 629 A CA 1.136 53.326 52.037 0.255 0.000 0.623 629 A CB -0.660 18.508 19.000 0.281 0.000 0.818 629 A HN 0.348 nan 8.150 nan 0.000 0.443 630 L N 0.188 121.490 121.223 0.132 0.000 2.012 630 L HA -0.156 4.186 4.340 0.004 0.000 0.210 630 L C 2.392 179.328 176.870 0.110 0.000 1.073 630 L CA 2.191 57.090 54.840 0.098 0.000 0.748 630 L CB -0.644 41.426 42.059 0.019 0.000 0.891 630 L HN 0.170 nan 8.230 nan 0.000 0.431 631 V N -0.118 119.861 119.914 0.109 0.000 2.287 631 V HA -0.259 3.864 4.120 0.004 0.000 0.248 631 V C 2.667 178.843 176.094 0.136 0.000 1.053 631 V CA 1.922 64.288 62.300 0.110 0.000 1.027 631 V CB -0.813 31.075 31.823 0.108 0.000 0.646 631 V HN 0.473 nan 8.190 nan 0.000 0.447 632 E N -0.061 120.272 120.200 0.222 0.000 2.077 632 E HA -0.139 4.214 4.350 0.004 0.000 0.193 632 E C 2.169 178.904 176.600 0.225 0.000 0.989 632 E CA 1.260 57.853 56.400 0.323 0.000 0.800 632 E CB -0.311 29.707 29.700 0.530 0.000 0.746 632 E HN 0.582 nan 8.360 nan 0.000 0.452 633 I N 1.619 122.346 120.570 0.262 0.000 2.226 633 I HA -0.253 3.920 4.170 0.004 0.000 0.245 633 I C 2.108 178.261 176.117 0.060 0.000 1.100 633 I CA 0.838 62.280 61.300 0.237 0.000 1.374 633 I CB -0.264 37.950 38.000 0.356 0.000 1.057 633 I HN 0.070 nan 8.210 nan 0.000 0.413 634 N N 0.773 119.504 118.700 0.053 0.000 2.244 634 N HA -0.075 4.668 4.740 0.004 0.000 0.183 634 N C 1.946 177.422 175.510 -0.057 0.000 1.016 634 N CA 1.207 54.254 53.050 -0.005 0.000 0.866 634 N CB 0.064 38.566 38.487 0.025 0.000 0.980 634 N HN 0.373 nan 8.380 nan 0.000 0.430 635 I N 1.136 121.651 120.570 -0.091 0.000 2.353 635 I HA -0.185 3.988 4.170 0.004 0.000 0.248 635 I C 2.419 178.362 176.117 -0.291 0.000 1.119 635 I CA 0.522 61.709 61.300 -0.188 0.000 1.417 635 I CB -0.212 37.632 38.000 -0.259 0.000 1.078 635 I HN 0.030 nan 8.210 nan 0.000 0.421 636 A N 0.524 123.096 122.820 -0.414 0.000 1.883 636 A HA -0.175 4.148 4.320 0.004 0.000 0.217 636 A C 2.424 179.912 177.584 -0.161 0.000 1.186 636 A CA 1.901 53.652 52.037 -0.477 0.000 0.624 636 A CB -0.993 17.427 19.000 -0.967 0.000 0.822 636 A HN 0.235 nan 8.150 nan 0.000 0.444 637 V N 0.081 119.934 119.914 -0.102 0.000 2.295 637 V HA -0.255 3.868 4.120 0.004 0.000 0.246 637 V C 2.588 178.667 176.094 -0.025 0.000 1.049 637 V CA 2.001 64.283 62.300 -0.031 0.000 1.024 637 V CB -0.778 30.951 31.823 -0.158 0.000 0.648 637 V HN 0.568 nan 8.190 nan 0.000 0.447 638 L N -1.258 119.922 121.223 -0.072 0.000 2.046 638 L HA -0.208 4.134 4.340 0.004 0.000 0.208 638 L C 2.522 179.420 176.870 0.046 0.000 1.077 638 L CA 2.032 56.849 54.840 -0.038 0.000 0.747 638 L CB -0.773 41.258 42.059 -0.047 0.000 0.896 638 L HN 0.422 nan 8.230 nan 0.000 0.432 639 Y N 0.672 120.911 120.300 -0.102 0.000 2.181 639 Y HA -0.257 4.295 4.550 0.004 0.000 0.288 639 Y C 2.742 178.622 175.900 -0.033 0.000 1.146 639 Y CA 1.670 59.708 58.100 -0.104 0.000 1.164 639 Y CB -0.302 38.031 38.460 -0.212 0.000 0.982 639 Y HN 0.058 nan 8.280 nan 0.000 0.515 640 S N 0.236 115.872 115.700 -0.107 0.000 2.356 640 S HA -0.163 4.310 4.470 0.004 0.000 0.223 640 S C 1.787 176.342 174.600 -0.075 0.000 1.032 640 S CA 1.504 59.615 58.200 -0.148 0.000 1.005 640 S CB -0.781 62.448 63.200 0.049 0.000 0.867 640 S HN 0.436 nan 8.310 nan 0.000 0.449 641 F N 1.990 121.862 119.950 -0.129 0.000 2.095 641 F HA -0.145 4.385 4.527 0.004 0.000 0.298 641 F C 2.700 178.431 175.800 -0.116 0.000 1.104 641 F CA 1.305 59.254 58.000 -0.085 0.000 1.232 641 F CB -0.831 38.145 39.000 -0.038 0.000 0.987 641 F HN 0.213 nan 8.300 nan 0.000 0.475 642 Q N -0.721 119.109 119.800 0.051 0.000 2.124 642 Q HA -0.174 4.169 4.340 0.004 0.000 0.202 642 Q C 2.369 178.293 176.000 -0.126 0.000 0.977 642 Q CA 1.857 57.638 55.803 -0.038 0.000 0.850 642 Q CB -0.390 28.328 28.738 -0.034 0.000 0.901 642 Q HN 0.262 nan 8.270 nan 0.000 0.429 643 S N 0.820 116.368 115.700 -0.253 0.000 2.383 643 S HA -0.113 4.360 4.470 0.004 0.000 0.227 643 S C 0.919 175.404 174.600 -0.192 0.000 1.026 643 S CA 1.186 59.209 58.200 -0.295 0.000 0.981 643 S CB -0.056 62.822 63.200 -0.536 0.000 0.818 643 S HN 0.326 nan 8.310 nan 0.000 0.472 644 D N 0.626 120.917 120.400 -0.182 0.000 2.328 644 D HA 0.157 4.800 4.640 0.004 0.000 0.221 644 D C 0.040 176.265 176.300 -0.124 0.000 1.072 644 D CA 0.116 54.023 54.000 -0.154 0.000 0.850 644 D CB -0.041 40.644 40.800 -0.193 0.000 0.922 644 D HN 0.278 nan 8.370 nan 0.000 0.516 645 K N -0.510 119.828 120.400 -0.103 0.000 3.096 645 K HA -0.143 4.179 4.320 0.004 0.000 0.266 645 K C -0.780 175.779 176.600 -0.068 0.000 1.043 645 K CA 0.127 56.368 56.287 -0.077 0.000 0.758 645 K CB -1.541 30.916 32.500 -0.071 0.000 1.260 645 K HN 0.027 nan 8.250 nan 0.000 0.481 646 V N 1.231 121.109 119.914 -0.060 0.000 2.398 646 V HA 0.137 4.259 4.120 0.004 0.000 0.286 646 V C 0.830 176.991 176.094 0.111 0.000 1.026 646 V CA -0.709 61.578 62.300 -0.020 0.000 0.868 646 V CB 1.833 33.553 31.823 -0.172 0.000 0.982 646 V HN 0.228 nan 8.190 nan 0.000 0.443 647 T N 6.434 121.016 114.554 0.047 0.000 2.933 647 T HA 0.359 4.712 4.350 0.004 0.000 0.306 647 T C -0.220 174.548 174.700 0.113 0.000 1.045 647 T CA 0.976 63.038 62.100 -0.063 0.000 1.143 647 T CB 0.042 68.727 68.868 -0.305 0.000 1.003 647 T HN 0.600 nan 8.240 nan 0.000 0.540 648 I N 2.052 122.622 120.570 0.001 0.000 2.842 648 I HA 0.572 4.744 4.170 0.004 0.000 0.296 648 I C -1.700 174.435 176.117 0.030 0.000 1.538 648 I CA -0.875 60.473 61.300 0.081 0.000 0.994 648 I CB 1.785 39.782 38.000 -0.005 0.000 1.372 648 I HN 0.464 nan 8.210 nan 0.000 0.478 649 V N 4.759 124.742 119.914 0.114 0.000 2.789 649 V HA 0.507 4.629 4.120 0.004 0.000 0.311 649 V C -1.270 174.858 176.094 0.058 0.000 1.073 649 V CA -0.264 62.099 62.300 0.105 0.000 0.921 649 V CB 2.339 34.303 31.823 0.234 0.000 1.009 649 V HN 0.875 nan 8.190 nan 0.000 0.426 650 D N 3.550 123.957 120.400 0.012 0.000 2.329 650 D HA 0.227 4.870 4.640 0.004 0.000 0.246 650 D C 1.267 177.531 176.300 -0.060 0.000 1.111 650 D CA -0.004 53.964 54.000 -0.054 0.000 0.941 650 D CB 0.534 41.262 40.800 -0.119 0.000 1.169 650 D HN 0.746 nan 8.370 nan 0.000 0.441 651 H N 0.086 119.101 119.070 -0.091 0.000 2.489 651 H HA -0.146 4.412 4.556 0.004 0.000 0.293 651 H C 0.852 176.071 175.328 -0.182 0.000 1.066 651 H CA 1.155 57.107 56.048 -0.160 0.000 1.305 651 H CB -0.440 29.172 29.762 -0.250 0.000 1.386 651 H HN 0.528 nan 8.280 nan 0.000 0.551 652 H N 0.695 119.638 119.070 -0.211 0.000 2.333 652 H HA -0.058 4.500 4.556 0.004 0.000 0.302 652 H C 2.493 177.821 175.328 0.000 0.000 1.075 652 H CA 1.328 57.333 56.048 -0.073 0.000 1.348 652 H CB -0.079 29.600 29.762 -0.137 0.000 1.393 652 H HN 0.379 nan 8.280 nan 0.000 0.509 653 S N 0.553 116.311 115.700 0.098 0.000 2.356 653 S HA -0.124 4.349 4.470 0.004 0.000 0.223 653 S C 2.424 177.096 174.600 0.120 0.000 1.032 653 S CA 1.193 59.450 58.200 0.095 0.000 1.005 653 S CB -0.282 62.960 63.200 0.070 0.000 0.867 653 S HN 0.463 nan 8.310 nan 0.000 0.449 654 A N 0.825 123.716 122.820 0.119 0.000 1.902 654 A HA -0.073 4.249 4.320 0.004 0.000 0.217 654 A C 2.479 180.168 177.584 0.176 0.000 1.181 654 A CA 2.383 54.513 52.037 0.154 0.000 0.623 654 A CB -1.606 17.477 19.000 0.138 0.000 0.818 654 A HN 0.789 nan 8.150 nan 0.000 0.443 655 T N -2.256 112.384 114.554 0.143 0.000 2.904 655 T HA -0.114 4.238 4.350 0.004 0.000 0.267 655 T C 1.735 176.569 174.700 0.222 0.000 1.059 655 T CA 1.418 63.624 62.100 0.177 0.000 1.137 655 T CB -0.281 68.654 68.868 0.112 0.000 0.879 655 T HN 0.614 nan 8.240 nan 0.000 0.467 656 E N 1.033 121.338 120.200 0.175 0.000 2.072 656 E HA -0.116 4.236 4.350 0.004 0.000 0.191 656 E C 2.331 179.021 176.600 0.150 0.000 0.985 656 E CA 1.169 57.661 56.400 0.152 0.000 0.801 656 E CB -0.193 29.580 29.700 0.123 0.000 0.750 656 E HN 0.519 nan 8.360 nan 0.000 0.452 657 S N 0.195 115.993 115.700 0.163 0.000 2.368 657 S HA -0.144 4.329 4.470 0.004 0.000 0.225 657 S C 1.493 176.205 174.600 0.186 0.000 1.030 657 S CA 1.046 59.340 58.200 0.157 0.000 0.999 657 S CB -0.432 62.866 63.200 0.164 0.000 0.844 657 S HN 0.387 nan 8.310 nan 0.000 0.459 658 F N 2.501 122.524 119.950 0.122 0.000 2.126 658 F HA -0.130 4.400 4.527 0.004 0.000 0.299 658 F C 1.849 177.745 175.800 0.161 0.000 1.096 658 F CA 1.085 59.177 58.000 0.153 0.000 1.255 658 F CB -0.273 38.796 39.000 0.115 0.000 0.997 658 F HN 0.100 nan 8.300 nan 0.000 0.479 659 I N 0.612 121.234 120.570 0.087 0.000 2.208 659 I HA -0.301 3.871 4.170 0.004 0.000 0.245 659 I C 2.251 178.320 176.117 -0.079 0.000 1.097 659 I CA 1.582 62.879 61.300 -0.004 0.000 1.363 659 I CB -1.256 36.803 38.000 0.099 0.000 1.051 659 I HN 0.229 nan 8.210 nan 0.000 0.413 660 K N -0.429 119.963 120.400 -0.013 0.000 2.057 660 K HA -0.239 4.083 4.320 0.004 0.000 0.207 660 K C 2.185 178.760 176.600 -0.042 0.000 1.049 660 K CA 1.522 57.803 56.287 -0.010 0.000 0.931 660 K CB -0.416 32.105 32.500 0.034 0.000 0.714 660 K HN 0.328 nan 8.250 nan 0.000 0.440 661 H N 1.140 120.131 119.070 -0.131 0.000 2.319 661 H HA -0.097 4.462 4.556 0.004 0.000 0.299 661 H C 2.059 177.261 175.328 -0.209 0.000 1.092 661 H CA 2.119 58.077 56.048 -0.149 0.000 1.302 661 H CB -0.120 29.542 29.762 -0.166 0.000 1.373 661 H HN 0.074 nan 8.280 nan 0.000 0.497 662 M N 0.157 119.416 119.600 -0.568 0.000 2.080 662 M HA -0.201 4.282 4.480 0.004 0.000 0.260 662 M C 2.006 178.213 176.300 -0.156 0.000 1.068 662 M CA 2.260 57.277 55.300 -0.472 0.000 1.109 662 M CB -0.082 32.230 32.600 -0.480 0.000 1.342 662 M HN 0.472 nan 8.290 nan 0.000 0.405 663 E N 0.021 120.136 120.200 -0.142 0.000 2.051 663 E HA -0.249 4.104 4.350 0.004 0.000 0.192 663 E C 1.712 178.300 176.600 -0.021 0.000 0.991 663 E CA 1.562 57.920 56.400 -0.069 0.000 0.799 663 E CB -0.325 29.331 29.700 -0.073 0.000 0.748 663 E HN 0.554 nan 8.360 nan 0.000 0.449 664 N N 0.891 119.547 118.700 -0.073 0.000 2.104 664 N HA -0.199 4.543 4.740 0.004 0.000 0.190 664 N C 1.620 177.093 175.510 -0.061 0.000 1.024 664 N CA 1.247 54.266 53.050 -0.052 0.000 0.853 664 N CB 0.073 38.532 38.487 -0.046 0.000 1.008 664 N HN 0.101 nan 8.380 nan 0.000 0.424 665 E N -0.722 119.382 120.200 -0.159 0.000 2.072 665 E HA -0.159 4.193 4.350 0.004 0.000 0.191 665 E C 1.769 178.323 176.600 -0.078 0.000 0.985 665 E CA 0.811 57.107 56.400 -0.174 0.000 0.801 665 E CB -0.425 29.063 29.700 -0.354 0.000 0.750 665 E HN 0.545 nan 8.360 nan 0.000 0.452 666 Y N 1.184 121.415 120.300 -0.115 0.000 2.181 666 Y HA -0.168 4.385 4.550 0.004 0.000 0.288 666 Y C 2.593 178.477 175.900 -0.028 0.000 1.146 666 Y CA 1.548 59.619 58.100 -0.047 0.000 1.164 666 Y CB -0.072 38.370 38.460 -0.031 0.000 0.982 666 Y HN -0.029 nan 8.280 nan 0.000 0.515 667 R N -1.171 119.401 120.500 0.119 0.000 2.073 667 R HA -0.115 4.228 4.340 0.004 0.000 0.229 667 R C 2.429 178.746 176.300 0.030 0.000 1.120 667 R CA 1.579 57.719 56.100 0.066 0.000 0.967 667 R CB -0.770 29.558 30.300 0.046 0.000 0.862 667 R HN 0.539 nan 8.270 nan 0.000 0.436 668 C N -1.103 118.204 119.300 0.011 0.000 2.551 668 C HA 0.281 4.743 4.460 0.004 0.000 0.277 668 C C 2.198 177.183 174.990 -0.009 0.000 1.349 668 C CA -0.120 58.902 59.018 0.007 0.000 1.750 668 C CB -0.165 27.587 27.740 0.019 0.000 2.058 668 C HN 0.336 nan 8.230 nan 0.000 0.518 669 R N 0.191 120.668 120.500 -0.039 0.000 2.373 669 R HA 0.323 4.665 4.340 0.004 0.000 0.221 669 R C 1.587 177.829 176.300 -0.097 0.000 0.893 669 R CA 0.917 56.977 56.100 -0.066 0.000 1.049 669 R CB 0.257 30.499 30.300 -0.096 0.000 1.119 669 R HN 0.696 nan 8.270 nan 0.000 0.535 670 G N -0.332 108.408 108.800 -0.101 0.000 2.157 670 G HA2 -0.155 3.807 3.960 0.004 0.000 0.239 670 G HA3 -0.155 3.807 3.960 0.004 0.000 0.239 670 G C 0.150 174.892 174.900 -0.264 0.000 0.982 670 G CA -0.032 44.995 45.100 -0.121 0.000 0.650 670 G HN 0.815 nan 8.290 nan 0.000 0.527 671 G N -2.382 106.145 108.800 -0.455 0.000 2.336 671 G HA2 0.525 4.488 3.960 0.004 0.000 0.300 671 G HA3 0.525 4.488 3.960 0.004 0.000 0.300 671 G C -0.873 173.675 174.900 -0.585 0.000 1.375 671 G CA 0.403 44.980 45.100 -0.871 0.000 0.885 671 G HN 1.824 nan 8.290 nan 0.000 0.599 672 C N 2.369 121.364 119.300 -0.507 0.000 3.220 672 C HA 0.596 5.058 4.460 0.004 0.000 0.352 672 C C -2.452 172.441 174.990 -0.162 0.000 1.031 672 C CA -1.136 57.753 59.018 -0.216 0.000 1.338 672 C CB 0.555 28.230 27.740 -0.109 0.000 1.763 672 C HN 0.704 nan 8.230 nan 0.000 0.548 673 P HA 0.316 nan 4.420 nan 0.000 0.261 673 P C -0.494 176.698 177.300 -0.181 0.000 1.183 673 P CA 0.873 63.584 63.100 -0.649 0.000 0.761 673 P CB 0.814 31.966 31.700 -0.913 0.000 0.785 674 A N 2.879 125.664 122.820 -0.059 0.000 2.455 674 A HA 0.408 4.731 4.320 0.004 0.000 0.300 674 A C -0.942 176.695 177.584 0.088 0.000 1.040 674 A CA -0.581 51.516 52.037 0.101 0.000 0.697 674 A CB 1.315 20.505 19.000 0.317 0.000 1.265 674 A HN 0.452 nan 8.150 nan 0.000 0.407 675 D N 2.041 122.484 120.400 0.071 0.000 2.443 675 D HA 0.130 4.772 4.640 0.004 0.000 0.221 675 D C 0.748 177.177 176.300 0.214 0.000 1.097 675 D CA -0.483 53.593 54.000 0.126 0.000 0.865 675 D CB 0.385 41.217 40.800 0.054 0.000 1.034 675 D HN 0.614 nan 8.370 nan 0.000 0.511 676 W N 3.919 125.251 121.300 0.054 0.000 2.321 676 W HA -0.247 4.416 4.660 0.004 0.000 0.306 676 W C 1.677 178.223 176.519 0.045 0.000 1.217 676 W CA 1.047 58.411 57.345 0.031 0.000 1.257 676 W CB 0.096 29.552 29.460 -0.006 0.000 1.145 676 W HN 0.302 nan 8.180 nan 0.000 0.509 677 V N -0.402 119.823 119.914 0.518 0.000 2.469 677 V HA -0.312 3.811 4.120 0.004 0.000 0.251 677 V C 1.519 177.725 176.094 0.187 0.000 1.064 677 V CA 2.098 64.643 62.300 0.408 0.000 1.066 677 V CB -0.820 31.241 31.823 0.396 0.000 0.667 677 V HN 0.316 nan 8.190 nan 0.000 0.461 678 W N -1.559 119.734 121.300 -0.012 0.000 2.640 678 W HA 0.225 4.888 4.660 0.004 0.000 0.271 678 W C 2.170 178.585 176.519 -0.173 0.000 1.218 678 W CA -0.114 57.190 57.345 -0.068 0.000 1.382 678 W CB -0.213 29.229 29.460 -0.031 0.000 1.067 678 W HN 0.059 nan 8.180 nan 0.000 0.590 679 I N 0.236 120.777 120.570 -0.048 0.000 2.179 679 I HA -0.143 4.029 4.170 0.004 0.000 0.242 679 I C 0.784 176.696 176.117 -0.342 0.000 1.088 679 I CA 0.929 62.065 61.300 -0.273 0.000 1.357 679 I CB -1.744 36.016 38.000 -0.400 0.000 1.051 679 I HN -0.414 nan 8.210 nan 0.000 0.409 680 V N 3.851 123.459 119.914 -0.510 0.000 2.540 680 V HA 0.007 4.129 4.120 0.004 0.000 0.297 680 V C -1.865 174.027 176.094 -0.335 0.000 1.024 680 V CA -0.881 61.102 62.300 -0.529 0.000 1.105 680 V CB -0.336 30.916 31.823 -0.951 0.000 0.938 680 V HN 0.164 nan 8.190 nan 0.000 0.482 681 P HA 0.093 nan 4.420 nan 0.000 0.267 681 P C -1.793 175.354 177.300 -0.256 0.000 1.200 681 P CA -1.021 61.927 63.100 -0.253 0.000 0.772 681 P CB 0.031 31.563 31.700 -0.280 0.000 0.855 682 P HA -0.014 nan 4.420 nan 0.000 0.247 682 P C -0.051 177.127 177.300 -0.204 0.000 1.225 682 P CA 1.116 64.087 63.100 -0.215 0.000 0.768 682 P CB -0.039 31.534 31.700 -0.211 0.000 1.020 683 M N -5.059 114.381 119.600 -0.267 0.000 2.520 683 M HA 0.484 4.967 4.480 0.004 0.000 0.283 683 M C -0.369 175.770 176.300 -0.268 0.000 1.237 683 M CA -0.621 54.534 55.300 -0.242 0.000 0.885 683 M CB 1.819 34.266 32.600 -0.254 0.000 1.727 683 M HN -0.364 nan 8.290 nan 0.000 0.468 684 S N 0.527 116.133 115.700 -0.156 0.000 3.477 684 S HA -0.193 4.279 4.470 0.004 0.000 0.357 684 S C 1.135 175.669 174.600 -0.110 0.000 1.083 684 S CA 0.982 59.127 58.200 -0.092 0.000 1.042 684 S CB -1.991 61.215 63.200 0.009 0.000 0.911 684 S HN 1.229 nan 8.310 nan 0.000 0.490 685 G N 2.398 111.114 108.800 -0.140 0.000 2.681 685 G HA2 -0.368 3.595 3.960 0.004 0.000 0.220 685 G HA3 -0.368 3.595 3.960 0.004 0.000 0.220 685 G C 1.473 176.243 174.900 -0.217 0.000 1.210 685 G CA 1.717 46.746 45.100 -0.117 0.000 0.783 685 G HN 1.315 nan 8.290 nan 0.000 0.609 686 S N 0.819 116.136 115.700 -0.638 0.000 2.547 686 S HA -0.005 4.467 4.470 0.004 0.000 0.235 686 S C 2.093 176.677 174.600 -0.026 0.000 0.980 686 S CA 1.138 58.855 58.200 -0.805 0.000 0.941 686 S CB -0.458 62.068 63.200 -1.124 0.000 0.763 686 S HN 0.794 nan 8.310 nan 0.000 0.532 687 I N 0.512 121.095 120.570 0.020 0.000 3.812 687 I HA 0.247 4.419 4.170 0.004 0.000 0.320 687 I C 0.408 176.662 176.117 0.229 0.000 1.276 687 I CA -0.298 61.089 61.300 0.144 0.000 1.164 687 I CB -0.560 37.528 38.000 0.148 0.000 1.009 687 I HN 0.208 nan 8.210 nan 0.000 0.431 688 T N -1.672 113.002 114.554 0.201 0.000 2.895 688 T HA 0.455 4.807 4.350 0.004 0.000 0.283 688 T C -1.528 173.341 174.700 0.282 0.000 1.014 688 T CA -1.920 60.307 62.100 0.212 0.000 1.037 688 T CB 1.837 70.766 68.868 0.102 0.000 1.006 688 T HN -0.102 nan 8.240 nan 0.000 0.468 689 P HA -0.111 nan 4.420 nan 0.000 0.218 689 P C 1.832 179.329 177.300 0.328 0.000 1.149 689 P CA 1.153 64.438 63.100 0.310 0.000 0.817 689 P CB -0.356 31.473 31.700 0.216 0.000 0.785 690 V N -3.212 116.839 119.914 0.227 0.000 2.490 690 V HA -0.228 3.894 4.120 0.004 0.000 0.250 690 V C 2.416 178.577 176.094 0.112 0.000 1.061 690 V CA 1.465 63.858 62.300 0.155 0.000 1.064 690 V CB -2.335 29.495 31.823 0.013 0.000 0.670 690 V HN -0.087 nan 8.190 nan 0.000 0.461 691 F N 1.716 121.628 119.950 -0.064 0.000 2.161 691 F HA -0.189 4.340 4.527 0.003 0.000 0.300 691 F C 2.451 178.327 175.800 0.127 0.000 1.089 691 F CA 2.278 60.250 58.000 -0.048 0.000 1.282 691 F CB -0.282 38.601 39.000 -0.195 0.000 1.010 691 F HN 0.273 nan 8.300 nan 0.000 0.485 692 H N -0.967 118.422 119.070 0.531 0.000 2.539 692 H HA 0.090 4.648 4.556 0.004 0.000 0.267 692 H C 0.284 175.843 175.328 0.385 0.000 0.982 692 H CA 0.222 56.535 56.048 0.442 0.000 1.146 692 H CB -0.148 29.857 29.762 0.405 0.000 1.382 692 H HN 0.258 nan 8.280 nan 0.000 0.577 693 Q N 2.042 122.097 119.800 0.425 0.000 2.340 693 Q HA 0.142 4.485 4.340 0.004 0.000 0.259 693 Q C -0.548 175.673 176.000 0.368 0.000 0.964 693 Q CA -0.369 55.647 55.803 0.355 0.000 0.900 693 Q CB 0.694 29.610 28.738 0.295 0.000 1.228 693 Q HN 0.246 nan 8.270 nan 0.000 0.449 694 E N 3.568 123.943 120.200 0.291 0.000 2.398 694 E HA 0.234 4.587 4.350 0.004 0.000 0.263 694 E C -0.396 176.340 176.600 0.227 0.000 1.046 694 E CA 0.331 56.862 56.400 0.220 0.000 0.908 694 E CB 0.811 30.634 29.700 0.205 0.000 0.963 694 E HN 0.601 nan 8.360 nan 0.000 0.431 695 M N 2.104 121.841 119.600 0.228 0.000 2.631 695 M HA 0.456 4.938 4.480 0.004 0.000 0.288 695 M C -1.042 175.378 176.300 0.199 0.000 1.260 695 M CA -0.772 54.681 55.300 0.255 0.000 0.842 695 M CB 1.755 34.550 32.600 0.325 0.000 1.743 695 M HN 0.239 nan 8.290 nan 0.000 0.461 696 L N 1.426 122.773 121.223 0.207 0.000 2.362 696 L HA 0.529 4.871 4.340 0.004 0.000 0.275 696 L C -0.831 176.085 176.870 0.076 0.000 0.998 696 L CA -0.467 54.484 54.840 0.186 0.000 0.820 696 L CB 1.953 44.186 42.059 0.291 0.000 1.270 696 L HN 0.732 nan 8.230 nan 0.000 0.415 697 N N 2.825 121.576 118.700 0.085 0.000 2.372 697 N HA 0.581 5.324 4.740 0.004 0.000 0.285 697 N C -1.740 173.819 175.510 0.081 0.000 1.008 697 N CA -0.380 52.654 53.050 -0.027 0.000 0.880 697 N CB 1.531 40.033 38.487 0.025 0.000 1.239 697 N HN 0.486 nan 8.380 nan 0.000 0.484 698 Y N -0.006 120.308 120.300 0.023 0.000 2.670 698 Y HA 0.507 5.060 4.550 0.004 0.000 0.334 698 Y C -1.275 174.620 175.900 -0.008 0.000 1.185 698 Y CA -1.364 56.743 58.100 0.012 0.000 1.053 698 Y CB 0.838 39.315 38.460 0.028 0.000 1.298 698 Y HN 0.214 nan 8.280 nan 0.000 0.459 699 R N 1.922 122.543 120.500 0.202 0.000 2.265 699 R HA 0.673 5.016 4.340 0.004 0.000 0.328 699 R C -1.354 175.012 176.300 0.110 0.000 0.969 699 R CA -0.551 55.601 56.100 0.087 0.000 0.832 699 R CB 1.275 31.593 30.300 0.031 0.000 1.139 699 R HN 0.617 nan 8.270 nan 0.000 0.457 700 L N 1.765 123.032 121.223 0.073 0.000 2.330 700 L HA 0.588 4.931 4.340 0.004 0.000 0.271 700 L C 0.392 177.268 176.870 0.010 0.000 1.013 700 L CA -0.862 54.014 54.840 0.060 0.000 0.816 700 L CB 2.202 44.301 42.059 0.067 0.000 1.287 700 L HN 0.657 nan 8.230 nan 0.000 0.435 701 T N -1.243 113.323 114.554 0.020 0.000 2.912 701 T HA 0.595 4.947 4.350 0.004 0.000 0.288 701 T C -2.650 172.084 174.700 0.057 0.000 1.030 701 T CA -2.220 59.884 62.100 0.007 0.000 1.020 701 T CB 1.598 70.472 68.868 0.010 0.000 1.056 701 T HN 0.203 nan 8.240 nan 0.000 0.480 702 P HA 0.308 nan 4.420 nan 0.000 0.269 702 P C -0.511 176.697 177.300 -0.154 0.000 1.217 702 P CA -0.110 62.949 63.100 -0.070 0.000 0.783 702 P CB 0.418 32.069 31.700 -0.082 0.000 0.898 703 S N 0.146 115.699 115.700 -0.245 0.000 2.588 703 S HA 0.638 5.111 4.470 0.004 0.000 0.269 703 S C -1.437 172.916 174.600 -0.413 0.000 1.157 703 S CA -0.859 57.175 58.200 -0.277 0.000 0.824 703 S CB 0.671 63.790 63.200 -0.136 0.000 1.126 703 S HN 0.125 nan 8.310 nan 0.000 0.464 704 F N 1.359 121.248 119.950 -0.100 0.000 2.420 704 F HA 0.631 5.161 4.527 0.004 0.000 0.342 704 F C 0.795 176.499 175.800 -0.160 0.000 1.113 704 F CA -0.243 57.700 58.000 -0.094 0.000 1.059 704 F CB 1.454 40.389 39.000 -0.108 0.000 1.128 704 F HN 0.513 nan 8.300 nan 0.000 0.475 705 E N 2.248 122.475 120.200 0.045 0.000 2.359 705 E HA 0.292 4.645 4.350 0.004 0.000 0.266 705 E C -1.231 175.346 176.600 -0.039 0.000 0.920 705 E CA -0.889 55.458 56.400 -0.089 0.000 0.788 705 E CB 2.026 31.704 29.700 -0.036 0.000 1.279 705 E HN 0.505 nan 8.360 nan 0.000 0.438 706 Y N 0.797 121.106 120.300 0.015 0.000 2.300 706 Y HA 0.158 4.711 4.550 0.004 0.000 0.328 706 Y C 1.072 176.958 175.900 -0.024 0.000 1.270 706 Y CA -0.289 57.806 58.100 -0.008 0.000 1.352 706 Y CB 1.068 39.511 38.460 -0.028 0.000 1.286 706 Y HN 0.299 nan 8.280 nan 0.000 0.536 707 Q N 1.957 121.838 119.800 0.134 0.000 2.456 707 Q HA 0.542 4.884 4.340 0.004 0.000 0.284 707 Q C -3.074 172.877 176.000 -0.081 0.000 1.061 707 Q CA -2.348 53.463 55.803 0.013 0.000 0.799 707 Q CB 2.118 30.852 28.738 -0.008 0.000 1.445 707 Q HN 0.320 nan 8.270 nan 0.000 0.411 708 P HA 0.091 nan 4.420 nan 0.000 0.272 708 P C -0.756 176.308 177.300 -0.394 0.000 1.223 708 P CA -0.095 62.870 63.100 -0.225 0.000 0.784 708 P CB 0.526 32.114 31.700 -0.187 0.000 0.923 709 D N 3.241 123.285 120.400 -0.593 0.000 2.488 709 D HA -0.017 4.625 4.640 0.004 0.000 0.238 709 D C -0.997 174.642 176.300 -1.101 0.000 1.138 709 D CA -0.729 52.614 54.000 -1.096 0.000 0.873 709 D CB 0.651 40.349 40.800 -1.837 0.000 1.183 709 D HN 0.305 nan 8.370 nan 0.000 0.458 710 P HA -0.151 nan 4.420 nan 0.000 0.218 710 P C 1.450 178.168 177.300 -0.969 0.000 1.149 710 P CA 1.193 63.677 63.100 -1.027 0.000 0.817 710 P CB -0.158 30.714 31.700 -1.380 0.000 0.785 711 W N 0.560 121.340 121.300 -0.866 0.000 2.468 711 W HA 0.036 4.698 4.660 0.004 0.000 0.262 711 W C 1.402 177.893 176.519 -0.046 0.000 1.241 711 W CA 0.477 57.609 57.345 -0.354 0.000 1.232 711 W CB -2.119 27.334 29.460 -0.012 0.000 1.124 711 W HN -0.149 nan 8.180 nan 0.000 0.597 712 N N 0.339 118.864 118.700 -0.291 0.000 2.376 712 N HA -0.063 4.679 4.740 0.004 0.000 0.177 712 N C 1.622 177.097 175.510 -0.057 0.000 1.024 712 N CA 2.150 55.143 53.050 -0.095 0.000 0.893 712 N CB -0.346 38.016 38.487 -0.209 0.000 0.980 712 N HN 0.480 nan 8.380 nan 0.000 0.439 713 T N -3.476 111.003 114.554 -0.125 0.000 2.985 713 T HA 0.060 4.412 4.350 0.004 0.000 0.254 713 T C 0.611 175.307 174.700 -0.006 0.000 1.021 713 T CA -0.212 61.849 62.100 -0.066 0.000 0.957 713 T CB -0.178 68.625 68.868 -0.108 0.000 1.047 713 T HN 0.021 nan 8.240 nan 0.000 0.511 714 H N 1.624 120.622 119.070 -0.119 0.000 2.964 714 H HA 0.396 4.954 4.556 0.004 0.000 0.328 714 H C -0.545 174.738 175.328 -0.076 0.000 1.030 714 H CA -0.359 55.609 56.048 -0.132 0.000 1.445 714 H CB 0.470 30.114 29.762 -0.196 0.000 1.449 714 H HN 0.043 nan 8.280 nan 0.000 0.581 715 V N 7.445 126.970 119.914 -0.648 0.000 2.320 715 V HA 0.020 4.142 4.120 0.004 0.000 0.265 715 V C -0.253 175.426 176.094 -0.692 0.000 1.048 715 V CA -0.537 61.509 62.300 -0.423 0.000 0.865 715 V CB -0.638 31.043 31.823 -0.236 0.000 1.043 715 V HN 0.729 nan 8.190 nan 0.000 0.474 716 W N 4.815 125.906 121.300 -0.348 0.000 2.210 716 W HA 0.232 4.895 4.660 0.004 0.000 0.330 716 W C 1.348 177.804 176.519 -0.105 0.000 1.334 716 W CA -0.204 57.044 57.345 -0.163 0.000 1.227 716 W CB 0.601 30.075 29.460 0.023 0.000 1.178 716 W HN 0.483 nan 8.180 nan 0.000 0.560 717 K N 2.490 122.994 120.400 0.174 0.000 2.348 717 K HA 0.323 4.645 4.320 0.004 0.000 0.194 717 K C 0.957 177.642 176.600 0.142 0.000 1.052 717 K CA 0.514 56.863 56.287 0.102 0.000 1.004 717 K CB 0.379 32.906 32.500 0.046 0.000 0.873 717 K HN 0.731 nan 8.250 nan 0.000 0.523 718 G N 0.000 108.941 108.800 0.235 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 45.199 45.100 0.165 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925