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 3hsn_1_B DATA FIRST_RESID 298 DATA SEQUENCE PRFLKVKNWE TDVVLTDTLH LKSTLETGCT EHICMGSIML PSXXXXXXXX DATA SEQUENCE VRTKDQLFPL AKEFLDQYYS SIKRFGSKAH MDRLEEVNKE IESTSTYQLK DATA SEQUENCE DTELIYGAKH AWRNASRCVG RIQWSKLQVF DARDCTTAHG MFNYICNHVK DATA SEQUENCE YATNKGNLRS AITIFPQRTD GKHDFRVWNS QLIRYAGYKQ PDGSTLGDPA DATA SEQUENCE NVQFTEICIQ QGWKAPRGRF DVLPLLLQAN GNDPELFQIP PELVLEVPIR DATA SEQUENCE HPKFDWFKDL GLKWYGLPAV SNMLLEIGGL EFSACPFSGW YMGTEIGVRD DATA SEQUENCE YCDNSRYNIL EEVAKKMDLD MRKTSSLWKD QALVEINIAV LYSFQSDKVT DATA SEQUENCE IVDHHSATES FIKHMENEYR CRGGCPADWV WIVPPMSGSI TPVFHQEMLN DATA SEQUENCE YRLTPSFEYQ PDPWNTHVWK G 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 298 P HA 0.000 nan 4.420 nan 0.000 0.216 298 P C 0.000 177.308 177.300 0.014 0.000 1.155 298 P CA 0.000 63.105 63.100 0.009 0.000 0.800 298 P CB 0.000 31.712 31.700 0.021 0.000 0.726 299 R N 0.364 120.760 120.500 -0.174 0.000 2.115 299 R HA 0.123 4.465 4.340 0.004 0.000 0.230 299 R C -0.250 175.709 176.300 -0.567 0.000 1.111 299 R CA 1.186 56.998 56.100 -0.480 0.000 0.976 299 R CB -0.022 29.813 30.300 -0.774 0.000 0.870 299 R HN 0.339 nan 8.270 nan 0.000 0.445 300 F N 0.377 120.394 119.950 0.113 0.000 2.529 300 F HA 0.450 4.980 4.527 0.004 0.000 0.320 300 F C -0.693 175.158 175.800 0.085 0.000 1.118 300 F CA -0.906 57.166 58.000 0.119 0.000 0.915 300 F CB 1.745 40.782 39.000 0.062 0.000 1.161 300 F HN -0.212 nan 8.300 nan 0.000 0.445 301 L N 4.394 125.764 121.223 0.244 0.000 2.362 301 L HA 0.536 4.879 4.340 0.004 0.000 0.275 301 L C -0.547 176.401 176.870 0.130 0.000 0.998 301 L CA -1.010 53.879 54.840 0.081 0.000 0.820 301 L CB 1.809 43.782 42.059 -0.144 0.000 1.270 301 L HN 0.431 nan 8.230 nan 0.000 0.415 302 K N 3.147 123.597 120.400 0.084 0.000 2.130 302 K HA 0.623 4.945 4.320 0.004 0.000 0.268 302 K C -0.561 176.062 176.600 0.039 0.000 0.983 302 K CA -0.563 55.756 56.287 0.053 0.000 0.893 302 K CB 2.533 35.038 32.500 0.009 0.000 1.066 302 K HN 0.412 nan 8.250 nan 0.000 0.450 303 V N -1.264 118.652 119.914 0.004 0.000 2.769 303 V HA 0.600 4.723 4.120 0.004 0.000 0.312 303 V C -0.414 175.625 176.094 -0.092 0.000 1.061 303 V CA -1.018 61.277 62.300 -0.009 0.000 0.931 303 V CB 1.957 33.792 31.823 0.021 0.000 1.010 303 V HN 0.722 nan 8.190 nan 0.000 0.433 304 K N 2.907 123.254 120.400 -0.089 0.000 2.270 304 K HA 0.427 4.750 4.320 0.004 0.000 0.255 304 K C -0.883 175.623 176.600 -0.157 0.000 0.936 304 K CA -0.686 55.462 56.287 -0.233 0.000 0.809 304 K CB 1.687 33.891 32.500 -0.494 0.000 1.131 304 K HN 0.922 nan 8.250 nan 0.000 0.427 305 N N 3.805 122.418 118.700 -0.146 0.000 2.426 305 N HA 0.078 4.820 4.740 0.004 0.000 0.257 305 N C -0.197 175.291 175.510 -0.037 0.000 1.002 305 N CA -0.219 52.840 53.050 0.014 0.000 0.942 305 N CB 0.493 39.005 38.487 0.042 0.000 1.112 305 N HN 0.657 nan 8.380 nan 0.000 0.499 306 W N 2.105 123.483 121.300 0.131 0.000 2.905 306 W HA 0.105 4.767 4.660 0.003 0.000 0.251 306 W C 2.067 178.637 176.519 0.084 0.000 1.305 306 W CA -0.130 57.285 57.345 0.117 0.000 1.465 306 W CB 0.301 29.858 29.460 0.163 0.000 1.122 306 W HN 0.682 nan 8.180 nan 0.000 0.659 307 E N 0.135 120.469 120.200 0.224 0.000 2.042 307 E HA -0.159 4.194 4.350 0.004 0.000 0.189 307 E C 2.003 178.622 176.600 0.031 0.000 0.974 307 E CA 1.998 58.427 56.400 0.049 0.000 0.806 307 E CB -0.138 29.518 29.700 -0.072 0.000 0.769 307 E HN 0.169 nan 8.360 nan 0.000 0.451 308 T N -2.850 111.716 114.554 0.021 0.000 3.022 308 T HA 0.121 4.474 4.350 0.004 0.000 0.250 308 T C 0.212 174.884 174.700 -0.046 0.000 1.060 308 T CA 0.518 62.611 62.100 -0.011 0.000 1.013 308 T CB 0.081 68.944 68.868 -0.009 0.000 0.982 308 T HN 0.135 nan 8.240 nan 0.000 0.508 309 D N 0.188 120.538 120.400 -0.084 0.000 3.070 309 D HA -0.125 4.518 4.640 0.004 0.000 0.220 309 D C -0.217 175.992 176.300 -0.152 0.000 1.176 309 D CA 0.592 54.497 54.000 -0.158 0.000 0.924 309 D CB -2.081 38.644 40.800 -0.126 0.000 1.124 309 D HN 0.460 nan 8.370 nan 0.000 0.411 310 V N 0.638 120.481 119.914 -0.118 0.000 2.529 310 V HA 0.135 4.258 4.120 0.004 0.000 0.292 310 V C 0.940 176.941 176.094 -0.155 0.000 1.028 310 V CA -0.050 62.180 62.300 -0.116 0.000 1.074 310 V CB 1.390 33.158 31.823 -0.092 0.000 0.958 310 V HN -0.016 nan 8.190 nan 0.000 0.481 311 V N 7.062 126.886 119.914 -0.150 0.000 2.459 311 V HA 0.506 4.629 4.120 0.004 0.000 0.295 311 V C -0.036 175.964 176.094 -0.157 0.000 1.029 311 V CA -0.524 61.681 62.300 -0.158 0.000 0.874 311 V CB 1.637 33.376 31.823 -0.140 0.000 0.985 311 V HN 0.614 nan 8.190 nan 0.000 0.438 312 L N 3.273 124.373 121.223 -0.206 0.000 2.333 312 L HA 0.668 5.011 4.340 0.004 0.000 0.269 312 L C -0.055 176.777 176.870 -0.062 0.000 1.010 312 L CA -0.430 54.259 54.840 -0.251 0.000 0.818 312 L CB 2.423 44.033 42.059 -0.748 0.000 1.306 312 L HN 0.540 nan 8.230 nan 0.000 0.430 313 T N 0.313 114.939 114.554 0.120 0.000 2.770 313 T HA 0.202 4.555 4.350 0.004 0.000 0.283 313 T C -0.782 174.168 174.700 0.417 0.000 0.988 313 T CA -0.450 61.784 62.100 0.223 0.000 0.957 313 T CB 1.269 70.201 68.868 0.107 0.000 0.930 313 T HN 0.431 nan 8.240 nan 0.000 0.443 314 D N 2.269 122.925 120.400 0.426 0.000 2.233 314 D HA 0.245 4.887 4.640 0.004 0.000 0.240 314 D C 0.826 177.339 176.300 0.356 0.000 1.074 314 D CA -0.317 53.896 54.000 0.354 0.000 0.838 314 D CB 1.649 42.666 40.800 0.362 0.000 1.124 314 D HN 0.626 nan 8.370 nan 0.000 0.475 315 T N 0.983 115.647 114.554 0.183 0.000 2.955 315 T HA -0.041 4.312 4.350 0.004 0.000 0.251 315 T C 1.868 176.422 174.700 -0.243 0.000 1.002 315 T CA -0.248 61.840 62.100 -0.021 0.000 0.970 315 T CB 0.034 68.909 68.868 0.013 0.000 1.091 315 T HN 0.244 nan 8.240 nan 0.000 0.495 316 L N 3.400 124.553 121.223 -0.118 0.000 2.189 316 L HA -0.146 4.197 4.340 0.004 0.000 0.214 316 L C 2.525 179.207 176.870 -0.313 0.000 1.097 316 L CA 1.956 56.714 54.840 -0.136 0.000 0.764 316 L CB -0.971 41.084 42.059 -0.007 0.000 0.900 316 L HN 0.613 nan 8.230 nan 0.000 0.436 317 H N -1.474 117.264 119.070 -0.554 0.000 2.518 317 H HA -0.132 4.427 4.556 0.005 0.000 0.289 317 H C 1.929 176.953 175.328 -0.505 0.000 1.051 317 H CA 1.386 56.800 56.048 -1.057 0.000 1.280 317 H CB -0.684 28.485 29.762 -0.987 0.000 1.380 317 H HN 0.449 nan 8.280 nan 0.000 0.566 318 L N 0.505 121.224 121.223 -0.839 0.000 2.362 318 L HA -0.072 4.270 4.340 0.004 0.000 0.219 318 L C 1.852 178.559 176.870 -0.272 0.000 1.134 318 L CA 0.765 55.292 54.840 -0.521 0.000 0.807 318 L CB -0.138 41.611 42.059 -0.517 0.000 0.927 318 L HN 0.082 nan 8.230 nan 0.000 0.447 319 K N 0.142 120.404 120.400 -0.230 0.000 2.444 319 K HA 0.100 4.423 4.320 0.004 0.000 0.193 319 K C 0.954 177.523 176.600 -0.052 0.000 1.024 319 K CA 0.100 56.322 56.287 -0.108 0.000 1.077 319 K CB -0.075 32.385 32.500 -0.067 0.000 0.833 319 K HN 0.300 nan 8.250 nan 0.000 0.517 320 S N 0.667 116.319 115.700 -0.080 0.000 2.564 320 S HA 0.144 4.617 4.470 0.004 0.000 0.278 320 S C 1.073 175.679 174.600 0.011 0.000 1.333 320 S CA 0.072 58.281 58.200 0.015 0.000 1.048 320 S CB 1.181 64.403 63.200 0.038 0.000 0.900 320 S HN 0.300 nan 8.310 nan 0.000 0.505 321 T N 1.814 116.391 114.554 0.037 0.000 3.221 321 T HA 0.297 4.650 4.350 0.004 0.000 0.250 321 T C 0.845 175.564 174.700 0.031 0.000 0.988 321 T CA -0.375 61.742 62.100 0.027 0.000 1.163 321 T CB -0.700 68.187 68.868 0.032 0.000 1.098 321 T HN 0.552 nan 8.240 nan 0.000 0.422 322 L N 1.775 123.021 121.223 0.038 0.000 2.474 322 L HA 0.385 4.728 4.340 0.004 0.000 0.259 322 L C 0.406 177.301 176.870 0.041 0.000 1.232 322 L CA -0.335 54.525 54.840 0.033 0.000 0.821 322 L CB 0.093 42.167 42.059 0.026 0.000 1.108 322 L HN 0.305 nan 8.230 nan 0.000 0.495 323 E N -0.682 119.539 120.200 0.035 0.000 2.227 323 E HA 0.195 4.548 4.350 0.004 0.000 0.268 323 E C 0.332 176.957 176.600 0.042 0.000 0.990 323 E CA -0.109 56.313 56.400 0.038 0.000 0.856 323 E CB 1.735 31.453 29.700 0.030 0.000 1.159 323 E HN 0.730 nan 8.360 nan 0.000 0.401 324 T N -1.761 112.820 114.554 0.047 0.000 3.031 324 T HA 0.202 4.554 4.350 0.004 0.000 0.254 324 T C 1.383 176.110 174.700 0.044 0.000 1.060 324 T CA 0.584 62.713 62.100 0.049 0.000 1.135 324 T CB 0.186 69.089 68.868 0.059 0.000 0.896 324 T HN 0.780 nan 8.240 nan 0.000 0.472 325 G N 0.373 109.197 108.800 0.040 0.000 2.254 325 G HA2 -0.227 3.735 3.960 0.004 0.000 0.225 325 G HA3 -0.227 3.735 3.960 0.004 0.000 0.225 325 G C 0.353 175.276 174.900 0.039 0.000 1.003 325 G CA -0.216 44.909 45.100 0.040 0.000 0.622 325 G HN 0.754 nan 8.290 nan 0.000 0.507 326 C N 1.622 120.945 119.300 0.038 0.000 2.500 326 C HA 0.861 5.323 4.460 0.004 0.000 0.367 326 C C 1.172 176.177 174.990 0.025 0.000 1.283 326 C CA 0.729 59.767 59.018 0.032 0.000 2.456 326 C CB 0.892 28.650 27.740 0.029 0.000 2.457 326 C HN 1.059 nan 8.230 nan 0.000 0.632 327 T N -1.487 113.078 114.554 0.018 0.000 2.654 327 T HA 0.374 4.727 4.350 0.004 0.000 0.289 327 T C 0.297 174.968 174.700 -0.049 0.000 1.062 327 T CA -0.397 61.704 62.100 0.001 0.000 1.041 327 T CB 0.836 69.724 68.868 0.033 0.000 1.417 327 T HN 0.440 nan 8.240 nan 0.000 0.510 328 E N -0.114 120.008 120.200 -0.131 0.000 2.268 328 E HA 0.011 4.364 4.350 0.004 0.000 0.195 328 E C 1.420 177.803 176.600 -0.362 0.000 0.995 328 E CA 1.126 57.355 56.400 -0.285 0.000 0.836 328 E CB -0.160 29.280 29.700 -0.434 0.000 0.763 328 E HN 0.576 nan 8.360 nan 0.000 0.491 329 H N -1.619 117.456 119.070 0.007 0.000 2.827 329 H HA 0.406 4.965 4.556 0.004 0.000 0.269 329 H C -0.028 175.304 175.328 0.006 0.000 1.031 329 H CA 0.017 56.068 56.048 0.006 0.000 1.202 329 H CB 1.214 30.980 29.762 0.006 0.000 1.511 329 H HN 0.071 nan 8.280 nan 0.000 0.517 330 I N 0.600 121.225 120.570 0.091 0.000 2.680 330 I HA 0.182 4.354 4.170 0.004 0.000 0.291 330 I C -1.148 174.991 176.117 0.036 0.000 1.244 330 I CA -0.680 60.657 61.300 0.062 0.000 1.042 330 I CB 2.015 40.054 38.000 0.065 0.000 1.277 330 I HN 0.014 nan 8.210 nan 0.000 0.423 331 C N 7.754 127.070 119.300 0.027 0.000 2.295 331 C HA 0.543 5.005 4.460 0.004 0.000 0.331 331 C C 0.775 175.784 174.990 0.031 0.000 1.280 331 C CA -0.456 58.576 59.018 0.023 0.000 1.746 331 C CB 0.446 28.191 27.740 0.009 0.000 2.328 331 C HN 0.845 nan 8.230 nan 0.000 0.521 332 M N 4.767 124.390 119.600 0.039 0.000 2.576 332 M HA 0.193 4.676 4.480 0.004 0.000 0.322 332 M C 1.748 178.085 176.300 0.063 0.000 1.184 332 M CA 0.036 55.365 55.300 0.049 0.000 0.967 332 M CB 0.199 32.828 32.600 0.049 0.000 1.372 332 M HN 0.993 nan 8.290 nan 0.000 0.509 333 G N 0.903 109.739 108.800 0.061 0.000 2.535 333 G HA2 -0.167 3.796 3.960 0.004 0.000 0.218 333 G HA3 -0.167 3.796 3.960 0.004 0.000 0.218 333 G C 1.362 176.334 174.900 0.121 0.000 1.122 333 G CA 1.281 46.431 45.100 0.083 0.000 0.769 333 G HN 0.568 nan 8.290 nan 0.000 0.549 334 S N -0.439 115.326 115.700 0.108 0.000 2.539 334 S HA 0.357 4.829 4.470 0.004 0.000 0.221 334 S C 0.609 175.288 174.600 0.131 0.000 0.987 334 S CA -0.605 57.675 58.200 0.133 0.000 0.929 334 S CB 0.167 63.427 63.200 0.100 0.000 0.832 334 S HN -0.008 nan 8.310 nan 0.000 0.492 335 I N 2.506 123.144 120.570 0.113 0.000 2.416 335 I HA 0.232 4.404 4.170 0.004 0.000 0.288 335 I C 1.449 177.646 176.117 0.133 0.000 1.051 335 I CA -0.028 61.334 61.300 0.102 0.000 1.375 335 I CB 0.615 38.659 38.000 0.074 0.000 1.407 335 I HN 0.332 nan 8.210 nan 0.000 0.516 336 M N 6.043 125.725 119.600 0.138 0.000 2.099 336 M HA -0.065 4.417 4.480 0.004 0.000 0.262 336 M C 0.050 176.414 176.300 0.106 0.000 1.067 336 M CA 1.920 57.325 55.300 0.174 0.000 1.124 336 M CB 0.224 32.909 32.600 0.141 0.000 1.353 336 M HN 0.426 nan 8.290 nan 0.000 0.410 337 L N 0.596 121.848 121.223 0.049 0.000 2.417 337 L HA 0.432 4.774 4.340 0.004 0.000 0.259 337 L C -2.227 174.678 176.870 0.058 0.000 1.023 337 L CA -1.544 53.325 54.840 0.048 0.000 0.901 337 L CB 0.244 42.275 42.059 -0.046 0.000 1.227 337 L HN 0.041 nan 8.230 nan 0.000 0.454 338 P HA 0.606 nan 4.420 nan 0.000 0.302 338 P C -0.412 176.918 177.300 0.050 0.000 1.307 338 P CA -0.560 62.573 63.100 0.056 0.000 0.754 338 P CB 0.948 32.682 31.700 0.057 0.000 1.298 349 R N 1.207 121.679 120.500 -0.046 0.000 2.490 349 R HA 0.621 4.963 4.340 0.004 0.000 0.280 349 R C 0.434 176.703 176.300 -0.051 0.000 1.077 349 R CA 0.266 56.339 56.100 -0.045 0.000 1.065 349 R CB 1.307 31.576 30.300 -0.052 0.000 1.003 349 R HN 1.053 nan 8.270 nan 0.000 0.470 350 T N -1.001 113.528 114.554 -0.042 0.000 2.874 350 T HA 0.162 4.514 4.350 0.004 0.000 0.281 350 T C 1.083 175.729 174.700 -0.091 0.000 0.994 350 T CA -0.830 61.242 62.100 -0.046 0.000 1.015 350 T CB 1.217 70.076 68.868 -0.015 0.000 1.028 350 T HN 0.454 nan 8.240 nan 0.000 0.523 351 K N 0.319 120.648 120.400 -0.118 0.000 2.074 351 K HA -0.196 4.126 4.320 0.004 0.000 0.209 351 K C 1.960 178.403 176.600 -0.261 0.000 1.048 351 K CA 2.088 58.199 56.287 -0.295 0.000 0.926 351 K CB -0.369 32.042 32.500 -0.148 0.000 0.713 351 K HN 0.841 nan 8.250 nan 0.000 0.444 352 D N 0.538 120.969 120.400 0.051 0.000 2.123 352 D HA -0.192 4.451 4.640 0.004 0.000 0.196 352 D C 1.832 178.206 176.300 0.124 0.000 0.992 352 D CA 1.504 55.619 54.000 0.191 0.000 0.833 352 D CB 0.137 41.010 40.800 0.123 0.000 0.954 352 D HN 0.196 nan 8.370 nan 0.000 0.455 353 Q N -0.890 118.929 119.800 0.033 0.000 2.119 353 Q HA -0.037 4.306 4.340 0.004 0.000 0.201 353 Q C 1.983 177.987 176.000 0.008 0.000 0.972 353 Q CA 0.746 56.562 55.803 0.023 0.000 0.847 353 Q CB -0.053 28.685 28.738 0.001 0.000 0.903 353 Q HN 0.297 nan 8.270 nan 0.000 0.433 354 L N -0.575 120.602 121.223 -0.076 0.000 2.131 354 L HA -0.033 4.309 4.340 0.004 0.000 0.206 354 L C 1.506 178.335 176.870 -0.069 0.000 1.087 354 L CA 1.406 56.187 54.840 -0.099 0.000 0.767 354 L CB -0.369 41.589 42.059 -0.169 0.000 0.917 354 L HN 0.090 nan 8.230 nan 0.000 0.441 355 F N 1.030 120.987 119.950 0.012 0.000 2.065 355 F HA -0.177 4.352 4.527 0.004 0.000 0.298 355 F C -0.104 175.693 175.800 -0.004 0.000 1.112 355 F CA 2.232 60.221 58.000 -0.019 0.000 1.212 355 F CB -2.542 36.446 39.000 -0.021 0.000 0.975 355 F HN 0.210 nan 8.300 nan 0.000 0.476 356 P HA -0.133 nan 4.420 nan 0.000 0.217 356 P C 1.974 179.348 177.300 0.123 0.000 1.150 356 P CA 1.542 64.724 63.100 0.136 0.000 0.832 356 P CB -0.142 31.622 31.700 0.107 0.000 0.787 357 L N -0.533 120.758 121.223 0.113 0.000 2.093 357 L HA -0.120 4.223 4.340 0.004 0.000 0.208 357 L C 2.801 179.776 176.870 0.175 0.000 1.085 357 L CA 1.545 56.457 54.840 0.120 0.000 0.755 357 L CB -1.207 40.902 42.059 0.084 0.000 0.904 357 L HN -0.052 nan 8.230 nan 0.000 0.435 358 A N 0.307 123.217 122.820 0.150 0.000 1.877 358 A HA -0.253 4.069 4.320 0.004 0.000 0.216 358 A C 2.404 180.098 177.584 0.184 0.000 1.186 358 A CA 1.990 54.115 52.037 0.146 0.000 0.620 358 A CB -0.441 18.443 19.000 -0.193 0.000 0.822 358 A HN 0.329 nan 8.150 nan 0.000 0.443 359 K N -0.124 120.356 120.400 0.133 0.000 2.057 359 K HA -0.216 4.107 4.320 0.004 0.000 0.207 359 K C 2.067 178.770 176.600 0.172 0.000 1.049 359 K CA 1.689 58.056 56.287 0.132 0.000 0.931 359 K CB -0.213 32.342 32.500 0.092 0.000 0.714 359 K HN 0.618 nan 8.250 nan 0.000 0.440 360 E N -0.191 120.113 120.200 0.174 0.000 2.049 360 E HA -0.258 4.095 4.350 0.004 0.000 0.198 360 E C 1.882 178.611 176.600 0.215 0.000 1.007 360 E CA 1.669 58.174 56.400 0.175 0.000 0.809 360 E CB -0.298 29.496 29.700 0.157 0.000 0.749 360 E HN 0.398 nan 8.360 nan 0.000 0.450 361 F N 1.125 121.151 119.950 0.128 0.000 2.102 361 F HA -0.149 4.381 4.527 0.004 0.000 0.298 361 F C 1.947 177.847 175.800 0.167 0.000 1.105 361 F CA 1.485 59.575 58.000 0.150 0.000 1.239 361 F CB -0.260 38.836 39.000 0.160 0.000 0.991 361 F HN 0.016 nan 8.300 nan 0.000 0.474 362 L N -0.028 121.214 121.223 0.031 0.000 2.141 362 L HA -0.191 4.151 4.340 0.004 0.000 0.209 362 L C 2.103 179.004 176.870 0.052 0.000 1.094 362 L CA 1.179 56.027 54.840 0.013 0.000 0.763 362 L CB -0.866 41.328 42.059 0.225 0.000 0.908 362 L HN 0.073 nan 8.230 nan 0.000 0.437 363 D N -0.100 120.384 120.400 0.140 0.000 2.117 363 D HA -0.198 4.444 4.640 0.004 0.000 0.197 363 D C 2.296 178.656 176.300 0.099 0.000 0.987 363 D CA 1.147 55.282 54.000 0.226 0.000 0.829 363 D CB -0.111 40.915 40.800 0.377 0.000 0.961 363 D HN 0.409 nan 8.370 nan 0.000 0.460 364 Q N -0.779 119.010 119.800 -0.018 0.000 2.050 364 Q HA -0.180 4.162 4.340 0.004 0.000 0.202 364 Q C 2.073 177.879 176.000 -0.324 0.000 0.980 364 Q CA 1.063 56.813 55.803 -0.090 0.000 0.840 364 Q CB -0.249 28.486 28.738 -0.005 0.000 0.898 364 Q HN 0.366 nan 8.270 nan 0.000 0.424 365 Y N 0.094 119.937 120.300 -0.761 0.000 2.097 365 Y HA -0.316 4.237 4.550 0.004 0.000 0.282 365 Y C 1.795 177.217 175.900 -0.797 0.000 1.152 365 Y CA 1.654 59.026 58.100 -1.213 0.000 1.136 365 Y CB -0.563 37.142 38.460 -1.257 0.000 0.975 365 Y HN 0.089 nan 8.280 nan 0.000 0.498 366 Y N -0.576 119.319 120.300 -0.676 0.000 2.224 366 Y HA -0.219 4.334 4.550 0.004 0.000 0.289 366 Y C 3.125 178.783 175.900 -0.403 0.000 1.146 366 Y CA 1.881 59.575 58.100 -0.678 0.000 1.182 366 Y CB -0.902 37.005 38.460 -0.922 0.000 0.983 366 Y HN 0.230 nan 8.280 nan 0.000 0.524 367 S N -0.496 115.154 115.700 -0.084 0.000 2.359 367 S HA -0.243 4.229 4.470 0.004 0.000 0.224 367 S C 2.432 176.939 174.600 -0.155 0.000 1.035 367 S CA 1.700 59.878 58.200 -0.036 0.000 1.018 367 S CB -0.772 62.402 63.200 -0.042 0.000 0.876 367 S HN 0.624 nan 8.310 nan 0.000 0.448 368 S N 2.011 117.554 115.700 -0.262 0.000 2.383 368 S HA -0.133 4.340 4.470 0.004 0.000 0.229 368 S C 1.729 176.187 174.600 -0.237 0.000 1.030 368 S CA 1.384 59.463 58.200 -0.201 0.000 1.002 368 S CB -1.043 62.053 63.200 -0.174 0.000 0.829 368 S HN 0.820 nan 8.310 nan 0.000 0.467 369 I N -2.395 117.921 120.570 -0.425 0.000 3.812 369 I HA 0.427 4.600 4.170 0.004 0.000 0.320 369 I C 0.119 176.122 176.117 -0.189 0.000 1.276 369 I CA -0.503 60.590 61.300 -0.346 0.000 1.164 369 I CB -0.603 37.062 38.000 -0.557 0.000 1.009 369 I HN 0.030 nan 8.210 nan 0.000 0.431 370 K N 1.576 121.899 120.400 -0.129 0.000 3.096 370 K HA -0.132 4.191 4.320 0.004 0.000 0.266 370 K C 0.000 176.599 176.600 -0.002 0.000 1.043 370 K CA 0.388 56.649 56.287 -0.042 0.000 0.758 370 K CB -1.025 31.455 32.500 -0.033 0.000 1.260 370 K HN 0.426 nan 8.250 nan 0.000 0.481 371 R N 0.020 120.532 120.500 0.019 0.000 2.642 371 R HA 0.149 4.491 4.340 0.004 0.000 0.435 371 R C -0.344 176.043 176.300 0.145 0.000 1.046 371 R CA -0.430 55.724 56.100 0.089 0.000 1.103 371 R CB -0.003 30.376 30.300 0.131 0.000 1.425 371 R HN 0.192 nan 8.270 nan 0.000 0.586 372 F N 1.524 121.486 119.950 0.020 0.000 2.578 372 F HA 0.260 4.789 4.527 0.005 0.000 0.381 372 F C 1.435 177.330 175.800 0.158 0.000 1.069 372 F CA 1.742 59.800 58.000 0.096 0.000 1.231 372 F CB 0.647 39.669 39.000 0.036 0.000 1.086 372 F HN 0.556 nan 8.300 nan 0.000 0.564 373 G N 3.189 111.828 108.800 -0.268 0.000 2.179 373 G HA2 -0.295 3.668 3.960 0.004 0.000 0.260 373 G HA3 -0.295 3.668 3.960 0.004 0.000 0.260 373 G C 0.354 175.151 174.900 -0.171 0.000 0.977 373 G CA 0.343 45.241 45.100 -0.337 0.000 0.641 373 G HN 1.184 nan 8.290 nan 0.000 0.533 374 S N -0.476 115.175 115.700 -0.081 0.000 2.596 374 S HA 0.451 4.924 4.470 0.004 0.000 0.260 374 S C 1.436 175.963 174.600 -0.122 0.000 1.336 374 S CA 0.633 58.795 58.200 -0.063 0.000 0.993 374 S CB 1.596 64.793 63.200 -0.005 0.000 0.923 374 S HN 0.439 nan 8.310 nan 0.000 0.567 375 K N 0.522 120.870 120.400 -0.087 0.000 2.097 375 K HA -0.115 4.208 4.320 0.004 0.000 0.206 375 K C 2.289 178.826 176.600 -0.105 0.000 1.049 375 K CA 1.219 57.447 56.287 -0.097 0.000 0.933 375 K CB -0.938 31.526 32.500 -0.059 0.000 0.717 375 K HN 0.755 nan 8.250 nan 0.000 0.442 376 A N 0.952 123.732 122.820 -0.066 0.000 1.873 376 A HA -0.273 4.050 4.320 0.004 0.000 0.218 376 A C 2.050 179.491 177.584 -0.238 0.000 1.193 376 A CA 2.021 54.035 52.037 -0.039 0.000 0.629 376 A CB -1.161 17.899 19.000 0.099 0.000 0.826 376 A HN 0.650 nan 8.150 nan 0.000 0.447 377 H N -1.471 117.193 119.070 -0.677 0.000 2.290 377 H HA -0.162 4.396 4.556 0.004 0.000 0.298 377 H C 2.151 177.100 175.328 -0.633 0.000 1.087 377 H CA 1.683 57.015 56.048 -1.194 0.000 1.291 377 H CB -0.079 29.115 29.762 -0.946 0.000 1.369 377 H HN 0.344 nan 8.280 nan 0.000 0.492 378 M N 0.748 120.106 119.600 -0.403 0.000 2.117 378 M HA -0.151 4.331 4.480 0.004 0.000 0.262 378 M C 1.696 177.862 176.300 -0.223 0.000 1.065 378 M CA 1.134 56.210 55.300 -0.372 0.000 1.114 378 M CB -0.732 31.683 32.600 -0.307 0.000 1.361 378 M HN 0.354 nan 8.290 nan 0.000 0.408 379 D N -0.200 120.103 120.400 -0.161 0.000 2.117 379 D HA -0.157 4.486 4.640 0.004 0.000 0.197 379 D C 2.095 178.358 176.300 -0.062 0.000 0.987 379 D CA 1.129 55.075 54.000 -0.091 0.000 0.829 379 D CB -0.294 40.474 40.800 -0.054 0.000 0.961 379 D HN 0.158 nan 8.370 nan 0.000 0.460 380 R N 0.864 121.326 120.500 -0.063 0.000 2.073 380 R HA -0.030 4.313 4.340 0.004 0.000 0.234 380 R C 2.363 178.662 176.300 -0.001 0.000 1.134 380 R CA 0.903 57.012 56.100 0.015 0.000 0.952 380 R CB -0.826 29.538 30.300 0.107 0.000 0.850 380 R HN 0.175 nan 8.270 nan 0.000 0.433 381 L N 0.204 121.396 121.223 -0.052 0.000 1.990 381 L HA -0.215 4.128 4.340 0.004 0.000 0.213 381 L C 2.458 179.290 176.870 -0.062 0.000 1.072 381 L CA 1.964 56.766 54.840 -0.063 0.000 0.755 381 L CB -0.674 41.303 42.059 -0.136 0.000 0.889 381 L HN 0.274 nan 8.230 nan 0.000 0.432 382 E N 0.531 120.684 120.200 -0.078 0.000 2.058 382 E HA -0.280 4.073 4.350 0.004 0.000 0.194 382 E C 2.010 178.596 176.600 -0.023 0.000 0.997 382 E CA 1.687 58.052 56.400 -0.059 0.000 0.801 382 E CB -0.102 29.558 29.700 -0.068 0.000 0.746 382 E HN 0.375 nan 8.360 nan 0.000 0.450 383 E N -0.634 119.560 120.200 -0.011 0.000 2.085 383 E HA -0.185 4.168 4.350 0.004 0.000 0.194 383 E C 1.988 178.604 176.600 0.026 0.000 0.994 383 E CA 1.628 58.038 56.400 0.016 0.000 0.801 383 E CB 0.039 29.758 29.700 0.032 0.000 0.743 383 E HN 0.195 nan 8.360 nan 0.000 0.453 384 V N 1.809 121.722 119.914 -0.002 0.000 2.358 384 V HA -0.252 3.870 4.120 0.004 0.000 0.246 384 V C 2.420 178.511 176.094 -0.005 0.000 1.047 384 V CA 1.911 64.172 62.300 -0.066 0.000 1.035 384 V CB -0.825 30.842 31.823 -0.260 0.000 0.658 384 V HN 0.437 nan 8.190 nan 0.000 0.452 385 N N 0.581 119.312 118.700 0.052 0.000 2.069 385 N HA -0.251 4.491 4.740 0.004 0.000 0.191 385 N C 1.908 177.538 175.510 0.198 0.000 1.031 385 N CA 1.777 54.941 53.050 0.190 0.000 0.852 385 N CB -0.039 38.462 38.487 0.024 0.000 1.018 385 N HN 0.494 nan 8.380 nan 0.000 0.423 386 K N 0.569 121.022 120.400 0.088 0.000 2.097 386 K HA -0.149 4.174 4.320 0.004 0.000 0.206 386 K C 2.002 178.655 176.600 0.088 0.000 1.049 386 K CA 1.077 57.409 56.287 0.075 0.000 0.933 386 K CB -0.088 32.434 32.500 0.038 0.000 0.717 386 K HN 0.344 nan 8.250 nan 0.000 0.442 387 E N 1.170 121.421 120.200 0.085 0.000 2.047 387 E HA -0.155 4.198 4.350 0.004 0.000 0.191 387 E C 1.926 178.578 176.600 0.086 0.000 0.987 387 E CA 0.879 57.332 56.400 0.088 0.000 0.799 387 E CB 0.032 29.800 29.700 0.112 0.000 0.752 387 E HN 0.203 nan 8.360 nan 0.000 0.449 388 I N 0.815 121.433 120.570 0.080 0.000 2.127 388 I HA -0.269 3.904 4.170 0.004 0.000 0.241 388 I C 2.498 178.632 176.117 0.029 0.000 1.075 388 I CA 1.459 62.748 61.300 -0.019 0.000 1.334 388 I CB -0.273 37.555 38.000 -0.286 0.000 1.040 388 I HN 0.179 nan 8.210 nan 0.000 0.405 389 E N 0.535 120.849 120.200 0.190 0.000 2.085 389 E HA -0.238 4.115 4.350 0.004 0.000 0.194 389 E C 2.248 178.907 176.600 0.098 0.000 0.994 389 E CA 1.953 58.477 56.400 0.207 0.000 0.801 389 E CB 0.015 29.850 29.700 0.226 0.000 0.743 389 E HN 0.529 nan 8.360 nan 0.000 0.453 390 S N -1.405 114.340 115.700 0.075 0.000 2.458 390 S HA -0.053 4.419 4.470 0.004 0.000 0.223 390 S C 1.898 176.518 174.600 0.033 0.000 1.019 390 S CA 1.125 59.354 58.200 0.048 0.000 0.937 390 S CB 0.201 63.427 63.200 0.043 0.000 0.788 390 S HN 0.301 nan 8.310 nan 0.000 0.511 391 T N -1.969 112.603 114.554 0.030 0.000 3.043 391 T HA 0.313 4.665 4.350 0.004 0.000 0.272 391 T C 1.038 175.736 174.700 -0.004 0.000 0.990 391 T CA 0.911 63.020 62.100 0.014 0.000 0.897 391 T CB -0.145 68.734 68.868 0.018 0.000 1.111 391 T HN 1.261 nan 8.240 nan 0.000 0.529 392 S N -1.000 114.692 115.700 -0.013 0.000 2.929 392 S HA -0.209 4.263 4.470 0.004 0.000 0.271 392 S C 0.306 174.868 174.600 -0.063 0.000 1.295 392 S CA 1.528 59.697 58.200 -0.052 0.000 1.277 392 S CB -2.689 60.486 63.200 -0.041 0.000 1.557 392 S HN 1.051 nan 8.310 nan 0.000 0.666 393 T N 0.040 114.582 114.554 -0.020 0.000 2.618 393 T HA 0.744 5.096 4.350 0.004 0.000 0.286 393 T C -1.598 173.183 174.700 0.135 0.000 1.027 393 T CA -0.002 62.101 62.100 0.005 0.000 1.063 393 T CB 1.412 70.239 68.868 -0.069 0.000 1.440 393 T HN 1.353 nan 8.240 nan 0.000 0.505 394 Y N -0.639 119.620 120.300 -0.067 0.000 2.670 394 Y HA 0.776 5.328 4.550 0.004 0.000 0.334 394 Y C -1.515 174.375 175.900 -0.016 0.000 1.185 394 Y CA -1.224 56.861 58.100 -0.026 0.000 1.053 394 Y CB 0.872 39.330 38.460 -0.002 0.000 1.298 394 Y HN 0.344 nan 8.280 nan 0.000 0.459 395 Q N 2.280 122.097 119.800 0.029 0.000 2.282 395 Q HA 0.482 4.825 4.340 0.004 0.000 0.260 395 Q C -0.925 175.103 176.000 0.047 0.000 0.964 395 Q CA -0.770 55.004 55.803 -0.048 0.000 0.880 395 Q CB 2.754 31.502 28.738 0.017 0.000 1.286 395 Q HN 0.841 nan 8.270 nan 0.000 0.445 396 L N 2.492 123.705 121.223 -0.017 0.000 2.397 396 L HA 0.179 4.522 4.340 0.004 0.000 0.271 396 L C 0.763 177.663 176.870 0.050 0.000 1.148 396 L CA -0.482 54.401 54.840 0.072 0.000 0.825 396 L CB 0.288 42.366 42.059 0.032 0.000 1.117 396 L HN 0.200 nan 8.230 nan 0.000 0.456 397 K N 1.774 122.204 120.400 0.050 0.000 2.336 397 K HA -0.010 4.313 4.320 0.004 0.000 0.262 397 K C 0.527 177.107 176.600 -0.033 0.000 0.992 397 K CA -0.165 56.125 56.287 0.005 0.000 0.927 397 K CB 0.466 32.959 32.500 -0.011 0.000 0.956 397 K HN 0.452 nan 8.250 nan 0.000 0.495 398 D N 0.742 121.125 120.400 -0.029 0.000 2.123 398 D HA -0.156 4.486 4.640 0.004 0.000 0.196 398 D C 1.670 177.942 176.300 -0.047 0.000 0.992 398 D CA 2.135 56.111 54.000 -0.041 0.000 0.833 398 D CB -0.289 40.496 40.800 -0.025 0.000 0.954 398 D HN 0.743 nan 8.370 nan 0.000 0.455 399 T N -1.062 113.462 114.554 -0.050 0.000 2.788 399 T HA -0.138 4.215 4.350 0.004 0.000 0.268 399 T C 1.803 176.428 174.700 -0.125 0.000 1.044 399 T CA 1.153 63.228 62.100 -0.041 0.000 1.139 399 T CB -0.383 68.482 68.868 -0.004 0.000 0.867 399 T HN 0.215 nan 8.240 nan 0.000 0.454 400 E N 0.802 120.826 120.200 -0.294 0.000 2.106 400 E HA 0.033 4.386 4.350 0.004 0.000 0.192 400 E C 2.084 178.740 176.600 0.093 0.000 0.984 400 E CA 0.775 57.004 56.400 -0.285 0.000 0.806 400 E CB -0.288 29.298 29.700 -0.191 0.000 0.750 400 E HN 0.312 nan 8.360 nan 0.000 0.458 401 L N 1.094 122.311 121.223 -0.010 0.000 2.017 401 L HA -0.178 4.165 4.340 0.004 0.000 0.208 401 L C 2.037 178.880 176.870 -0.045 0.000 1.073 401 L CA 1.557 56.346 54.840 -0.084 0.000 0.745 401 L CB -0.179 41.779 42.059 -0.169 0.000 0.894 401 L HN 0.113 nan 8.230 nan 0.000 0.432 402 I N -1.776 118.795 120.570 0.001 0.000 2.142 402 I HA -0.349 3.824 4.170 0.004 0.000 0.240 402 I C 2.399 178.610 176.117 0.157 0.000 1.078 402 I CA 1.788 63.110 61.300 0.037 0.000 1.343 402 I CB -0.566 37.454 38.000 0.035 0.000 1.046 402 I HN 0.347 nan 8.210 nan 0.000 0.405 403 Y N 1.802 122.181 120.300 0.132 0.000 2.114 403 Y HA -0.257 4.296 4.550 0.004 0.000 0.282 403 Y C 2.396 178.501 175.900 0.340 0.000 1.165 403 Y CA 1.814 60.078 58.100 0.273 0.000 1.148 403 Y CB -0.822 37.789 38.460 0.251 0.000 0.972 403 Y HN 0.102 nan 8.280 nan 0.000 0.504 404 G N -0.352 108.639 108.800 0.318 0.000 2.418 404 G HA2 -0.250 3.713 3.960 0.004 0.000 0.217 404 G HA3 -0.250 3.713 3.960 0.004 0.000 0.217 404 G C 1.775 176.659 174.900 -0.026 0.000 1.158 404 G CA 0.989 46.188 45.100 0.165 0.000 0.771 404 G HN 0.628 nan 8.290 nan 0.000 0.545 405 A N 0.668 123.465 122.820 -0.038 0.000 1.897 405 A HA 0.082 4.405 4.320 0.004 0.000 0.215 405 A C 2.292 179.921 177.584 0.076 0.000 1.181 405 A CA 1.815 53.816 52.037 -0.060 0.000 0.620 405 A CB -0.301 18.662 19.000 -0.061 0.000 0.821 405 A HN 0.355 nan 8.150 nan 0.000 0.443 406 K N -1.152 119.333 120.400 0.142 0.000 2.057 406 K HA -0.185 4.137 4.320 0.004 0.000 0.207 406 K C 1.937 178.586 176.600 0.082 0.000 1.049 406 K CA 1.835 58.277 56.287 0.258 0.000 0.931 406 K CB -0.326 32.365 32.500 0.318 0.000 0.714 406 K HN 0.637 nan 8.250 nan 0.000 0.440 407 H N -0.088 118.905 119.070 -0.129 0.000 2.423 407 H HA 0.010 4.569 4.556 0.004 0.000 0.297 407 H C 1.907 177.108 175.328 -0.211 0.000 1.075 407 H CA 1.259 57.123 56.048 -0.306 0.000 1.342 407 H CB -0.126 29.363 29.762 -0.454 0.000 1.395 407 H HN 0.262 nan 8.280 nan 0.000 0.530 408 A N 0.392 123.148 122.820 -0.106 0.000 1.902 408 A HA -0.210 4.113 4.320 0.004 0.000 0.217 408 A C 2.055 179.684 177.584 0.076 0.000 1.181 408 A CA 1.517 53.415 52.037 -0.231 0.000 0.623 408 A CB -0.950 17.576 19.000 -0.791 0.000 0.818 408 A HN 0.604 nan 8.150 nan 0.000 0.443 409 W N 0.832 122.144 121.300 0.021 0.000 2.379 409 W HA -0.105 4.557 4.660 0.004 0.000 0.307 409 W C 2.343 178.801 176.519 -0.102 0.000 1.200 409 W CA 1.422 58.784 57.345 0.028 0.000 1.297 409 W CB -0.757 28.714 29.460 0.017 0.000 1.140 409 W HN 0.363 nan 8.180 nan 0.000 0.507 410 R N 0.281 120.640 120.500 -0.236 0.000 2.133 410 R HA -0.216 4.126 4.340 0.004 0.000 0.247 410 R C 1.544 177.636 176.300 -0.347 0.000 1.151 410 R CA 1.973 57.684 56.100 -0.648 0.000 0.971 410 R CB -0.538 28.933 30.300 -1.381 0.000 0.866 410 R HN 0.107 nan 8.270 nan 0.000 0.447 411 N N -0.066 118.510 118.700 -0.207 0.000 2.398 411 N HA 0.036 4.779 4.740 0.004 0.000 0.188 411 N C -0.511 174.958 175.510 -0.069 0.000 1.122 411 N CA 0.608 53.579 53.050 -0.133 0.000 0.866 411 N CB 0.627 39.054 38.487 -0.100 0.000 0.970 411 N HN 0.164 nan 8.380 nan 0.000 0.462 412 A N 0.505 123.330 122.820 0.008 0.000 2.457 412 A HA 0.247 4.570 4.320 0.004 0.000 0.298 412 A C 1.217 178.794 177.584 -0.012 0.000 1.288 412 A CA -0.265 51.786 52.037 0.023 0.000 0.956 412 A CB -0.016 19.046 19.000 0.104 0.000 1.135 412 A HN 0.126 nan 8.150 nan 0.000 0.535 413 S N 2.071 117.728 115.700 -0.072 0.000 2.419 413 S HA -0.151 4.322 4.470 0.004 0.000 0.235 413 S C 1.753 176.323 174.600 -0.051 0.000 1.019 413 S CA 1.444 59.604 58.200 -0.066 0.000 0.982 413 S CB -0.151 62.986 63.200 -0.106 0.000 0.789 413 S HN 0.804 nan 8.310 nan 0.000 0.490 414 R N -0.370 120.065 120.500 -0.109 0.000 2.310 414 R HA 0.188 4.531 4.340 0.004 0.000 0.202 414 R C 0.236 176.560 176.300 0.041 0.000 0.933 414 R CA -0.052 56.002 56.100 -0.077 0.000 1.054 414 R CB -0.045 29.992 30.300 -0.439 0.000 0.985 414 R HN 0.273 nan 8.270 nan 0.000 0.489 415 C N 0.503 119.814 119.300 0.017 0.000 2.255 415 C HA 0.244 4.707 4.460 0.004 0.000 0.326 415 C C 1.803 176.782 174.990 -0.019 0.000 1.258 415 C CA -0.703 58.352 59.018 0.062 0.000 1.676 415 C CB 0.615 28.455 27.740 0.167 0.000 2.314 415 C HN 0.267 nan 8.230 nan 0.000 0.509 416 V N 6.012 125.871 119.914 -0.092 0.000 3.461 416 V HA 0.188 4.311 4.120 0.004 0.000 0.267 416 V C 1.807 177.944 176.094 0.073 0.000 1.186 416 V CA 2.111 64.272 62.300 -0.232 0.000 1.154 416 V CB -0.148 31.545 31.823 -0.217 0.000 0.802 416 V HN 1.084 nan 8.190 nan 0.000 0.474 417 G N -0.693 108.183 108.800 0.127 0.000 3.233 417 G HA2 0.019 3.981 3.960 0.004 0.000 0.227 417 G HA3 0.019 3.981 3.960 0.004 0.000 0.227 417 G C 1.321 176.270 174.900 0.082 0.000 1.175 417 G CA -0.292 44.896 45.100 0.147 0.000 0.781 417 G HN 0.445 nan 8.290 nan 0.000 0.542 418 R N -0.199 120.288 120.500 -0.022 0.000 2.316 418 R HA 0.177 4.520 4.340 0.004 0.000 0.202 418 R C 2.047 177.854 176.300 -0.823 0.000 1.029 418 R CA 0.006 55.816 56.100 -0.482 0.000 1.018 418 R CB -0.175 29.947 30.300 -0.296 0.000 0.888 418 R HN 0.423 nan 8.270 nan 0.000 0.471 419 I N 1.130 121.316 120.570 -0.640 0.000 2.399 419 I HA -0.297 3.875 4.170 0.004 0.000 0.254 419 I C 1.349 177.280 176.117 -0.309 0.000 1.146 419 I CA 1.422 62.459 61.300 -0.438 0.000 1.412 419 I CB 0.164 38.115 38.000 -0.081 0.000 1.076 419 I HN 0.212 nan 8.210 nan 0.000 0.432 420 Q N 0.379 119.958 119.800 -0.369 0.000 2.403 420 Q HA -0.097 4.246 4.340 0.004 0.000 0.203 420 Q C 1.603 177.148 176.000 -0.757 0.000 0.932 420 Q CA 0.447 56.039 55.803 -0.352 0.000 0.945 420 Q CB -0.156 28.559 28.738 -0.039 0.000 1.045 420 Q HN 0.801 nan 8.270 nan 0.000 0.511 421 W N 1.019 121.642 121.300 -1.129 0.000 2.342 421 W HA -0.172 4.491 4.660 0.004 0.000 0.297 421 W C 1.374 177.575 176.519 -0.530 0.000 1.213 421 W CA 1.418 57.944 57.345 -1.365 0.000 1.251 421 W CB -1.182 27.623 29.460 -1.092 0.000 1.136 421 W HN 0.153 nan 8.180 nan 0.000 0.526 422 S N 0.995 115.803 115.700 -1.486 0.000 2.547 422 S HA -0.074 4.399 4.470 0.004 0.000 0.235 422 S C 1.344 175.646 174.600 -0.497 0.000 0.980 422 S CA 0.989 58.418 58.200 -1.285 0.000 0.941 422 S CB -0.433 61.906 63.200 -1.436 0.000 0.763 422 S HN 0.366 nan 8.310 nan 0.000 0.532 423 K N 0.332 120.561 120.400 -0.285 0.000 2.373 423 K HA 0.380 4.702 4.320 0.004 0.000 0.202 423 K C -0.210 176.432 176.600 0.070 0.000 1.025 423 K CA -0.414 55.828 56.287 -0.074 0.000 1.115 423 K CB 0.212 32.699 32.500 -0.022 0.000 0.858 423 K HN 0.251 nan 8.250 nan 0.000 0.525 424 L N 2.237 123.560 121.223 0.166 0.000 2.578 424 L HA -0.056 4.287 4.340 0.004 0.000 0.279 424 L C -0.036 176.829 176.870 -0.008 0.000 1.227 424 L CA 0.576 55.528 54.840 0.186 0.000 0.900 424 L CB 0.298 42.532 42.059 0.292 0.000 1.144 424 L HN 0.086 nan 8.230 nan 0.000 0.496 425 Q N 3.737 123.475 119.800 -0.103 0.000 2.314 425 Q HA 0.380 4.723 4.340 0.004 0.000 0.257 425 Q C -1.285 174.365 176.000 -0.584 0.000 0.975 425 Q CA -0.144 55.434 55.803 -0.375 0.000 0.933 425 Q CB 0.871 29.315 28.738 -0.491 0.000 1.195 425 Q HN 0.514 nan 8.270 nan 0.000 0.426 426 V N 6.045 125.650 119.914 -0.515 0.000 2.383 426 V HA 0.389 4.512 4.120 0.004 0.000 0.275 426 V C -0.597 175.157 176.094 -0.568 0.000 1.036 426 V CA -0.504 61.533 62.300 -0.439 0.000 0.889 426 V CB 0.332 32.021 31.823 -0.223 0.000 0.985 426 V HN 0.616 nan 8.190 nan 0.000 0.459 427 F N 2.697 122.518 119.950 -0.215 0.000 2.385 427 F HA 0.381 4.910 4.527 0.004 0.000 0.360 427 F C 0.419 176.055 175.800 -0.274 0.000 1.122 427 F CA -1.222 56.647 58.000 -0.218 0.000 1.090 427 F CB 1.119 39.998 39.000 -0.201 0.000 1.150 427 F HN 0.429 nan 8.300 nan 0.000 0.472 428 D N 3.188 123.558 120.400 -0.051 0.000 2.393 428 D HA 0.375 5.018 4.640 0.004 0.000 0.232 428 D C 0.147 176.273 176.300 -0.289 0.000 1.192 428 D CA 0.036 53.928 54.000 -0.180 0.000 0.882 428 D CB 1.164 41.900 40.800 -0.107 0.000 1.038 428 D HN 0.606 nan 8.370 nan 0.000 0.499 429 A N 4.554 127.013 122.820 -0.602 0.000 2.610 429 A HA 0.163 4.485 4.320 0.004 0.000 0.286 429 A C 1.540 178.805 177.584 -0.532 0.000 1.306 429 A CA -0.381 51.031 52.037 -1.042 0.000 0.942 429 A CB -0.021 17.826 19.000 -1.922 0.000 1.112 429 A HN 0.535 nan 8.150 nan 0.000 0.527 430 R N 0.461 120.785 120.500 -0.292 0.000 2.307 430 R HA -0.048 4.294 4.340 0.004 0.000 0.199 430 R C 0.534 176.781 176.300 -0.087 0.000 1.000 430 R CA 1.038 57.037 56.100 -0.168 0.000 1.023 430 R CB 0.069 30.316 30.300 -0.088 0.000 0.908 430 R HN 0.638 nan 8.270 nan 0.000 0.473 431 D N -0.721 119.663 120.400 -0.027 0.000 2.340 431 D HA -0.057 4.585 4.640 0.004 0.000 0.220 431 D C 0.286 176.666 176.300 0.134 0.000 1.039 431 D CA -0.243 53.795 54.000 0.063 0.000 0.866 431 D CB -0.458 40.401 40.800 0.099 0.000 0.913 431 D HN -0.015 nan 8.370 nan 0.000 0.523 432 C N 1.321 120.698 119.300 0.127 0.000 2.601 432 C HA 0.473 4.936 4.460 0.004 0.000 0.409 432 C C 1.819 176.999 174.990 0.317 0.000 1.293 432 C CA 0.671 59.861 59.018 0.286 0.000 2.101 432 C CB 0.020 27.989 27.740 0.382 0.000 2.639 432 C HN 0.562 nan 8.230 nan 0.000 0.592 433 T N 0.363 115.144 114.554 0.377 0.000 2.969 433 T HA 0.257 4.610 4.350 0.004 0.000 0.258 433 T C 0.333 175.224 174.700 0.319 0.000 0.962 433 T CA 0.610 62.953 62.100 0.404 0.000 0.903 433 T CB -0.106 68.909 68.868 0.245 0.000 1.177 433 T HN 0.869 nan 8.240 nan 0.000 0.511 434 T N -1.648 113.075 114.554 0.281 0.000 2.901 434 T HA 0.804 5.157 4.350 0.004 0.000 0.293 434 T C 1.402 176.203 174.700 0.168 0.000 1.084 434 T CA -0.224 61.986 62.100 0.184 0.000 1.008 434 T CB 1.528 70.515 68.868 0.199 0.000 1.170 434 T HN 0.090 nan 8.240 nan 0.000 0.509 435 A N 0.148 123.042 122.820 0.122 0.000 1.972 435 A HA -0.051 4.272 4.320 0.004 0.000 0.219 435 A C 1.948 179.501 177.584 -0.052 0.000 1.169 435 A CA 1.790 53.866 52.037 0.066 0.000 0.635 435 A CB -1.387 17.706 19.000 0.156 0.000 0.810 435 A HN 1.002 nan 8.150 nan 0.000 0.446 436 H N -0.834 118.295 119.070 0.099 0.000 2.389 436 H HA 0.019 4.578 4.556 0.004 0.000 0.299 436 H C 2.373 177.708 175.328 0.011 0.000 1.081 436 H CA 1.473 57.530 56.048 0.014 0.000 1.345 436 H CB -0.261 29.601 29.762 0.167 0.000 1.393 436 H HN 0.480 nan 8.280 nan 0.000 0.520 437 G N 0.038 108.965 108.800 0.211 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 1.589 176.655 174.900 0.277 0.000 1.146 437 G CA 0.943 46.175 45.100 0.220 0.000 0.769 437 G HN 0.289 nan 8.290 nan 0.000 0.547 438 M N -0.507 119.206 119.600 0.189 0.000 2.117 438 M HA 0.051 4.534 4.480 0.004 0.000 0.262 438 M C 2.307 178.667 176.300 0.099 0.000 1.065 438 M CA 1.121 56.498 55.300 0.129 0.000 1.114 438 M CB -0.425 32.008 32.600 -0.278 0.000 1.361 438 M HN 0.235 nan 8.290 nan 0.000 0.408 439 F N 1.839 121.593 119.950 -0.327 0.000 2.091 439 F HA -0.288 4.242 4.527 0.004 0.000 0.299 439 F C 2.086 177.788 175.800 -0.163 0.000 1.103 439 F CA 2.209 59.948 58.000 -0.435 0.000 1.228 439 F CB -0.668 37.681 39.000 -1.084 0.000 0.984 439 F HN 0.182 nan 8.300 nan 0.000 0.477 440 N N -0.872 117.673 118.700 -0.257 0.000 2.120 440 N HA -0.244 4.498 4.740 0.004 0.000 0.188 440 N C 1.903 177.262 175.510 -0.252 0.000 1.024 440 N CA 1.742 54.598 53.050 -0.323 0.000 0.852 440 N CB -0.693 37.680 38.487 -0.189 0.000 1.003 440 N HN 0.368 nan 8.380 nan 0.000 0.424 441 Y N 0.515 120.777 120.300 -0.063 0.000 2.207 441 Y HA -0.056 4.497 4.550 0.004 0.000 0.287 441 Y C 2.078 177.943 175.900 -0.058 0.000 1.156 441 Y CA 1.202 59.282 58.100 -0.033 0.000 1.182 441 Y CB -0.212 38.332 38.460 0.139 0.000 0.979 441 Y HN 0.152 nan 8.280 nan 0.000 0.521 442 I N -2.040 118.603 120.570 0.121 0.000 2.406 442 I HA -0.287 3.886 4.170 0.004 0.000 0.249 442 I C 2.249 178.315 176.117 -0.084 0.000 1.122 442 I CA 0.551 61.877 61.300 0.044 0.000 1.431 442 I CB -0.378 37.646 38.000 0.040 0.000 1.087 442 I HN 0.232 nan 8.210 nan 0.000 0.424 443 C N 0.872 120.015 119.300 -0.260 0.000 2.429 443 C HA -0.147 4.316 4.460 0.004 0.000 0.277 443 C C 2.628 177.533 174.990 -0.142 0.000 1.262 443 C CA 0.939 59.793 59.018 -0.272 0.000 1.733 443 C CB -1.353 26.101 27.740 -0.477 0.000 2.010 443 C HN 0.549 nan 8.230 nan 0.000 0.483 444 N N -0.133 118.468 118.700 -0.165 0.000 2.120 444 N HA -0.138 4.604 4.740 0.004 0.000 0.188 444 N C 1.435 176.869 175.510 -0.127 0.000 1.024 444 N CA 1.461 54.407 53.050 -0.174 0.000 0.852 444 N CB -0.870 37.444 38.487 -0.288 0.000 1.003 444 N HN 0.760 nan 8.380 nan 0.000 0.424 445 H N 0.352 119.295 119.070 -0.212 0.000 2.290 445 H HA -0.049 4.510 4.556 0.004 0.000 0.298 445 H C 1.821 177.201 175.328 0.086 0.000 1.087 445 H CA 1.745 57.757 56.048 -0.060 0.000 1.291 445 H CB 0.077 29.848 29.762 0.016 0.000 1.369 445 H HN -0.087 nan 8.280 nan 0.000 0.492 446 V N 0.947 121.021 119.914 0.267 0.000 2.332 446 V HA -0.262 3.860 4.120 0.004 0.000 0.248 446 V C 2.501 178.682 176.094 0.146 0.000 1.055 446 V CA 2.275 64.685 62.300 0.183 0.000 1.038 446 V CB -0.532 31.318 31.823 0.045 0.000 0.651 446 V HN 0.422 nan 8.190 nan 0.000 0.450 447 K N -1.048 119.408 120.400 0.094 0.000 2.057 447 K HA -0.212 4.111 4.320 0.004 0.000 0.206 447 K C 2.266 178.925 176.600 0.098 0.000 1.050 447 K CA 1.754 58.081 56.287 0.066 0.000 0.935 447 K CB -0.297 32.218 32.500 0.025 0.000 0.715 447 K HN 0.544 nan 8.250 nan 0.000 0.439 448 Y N 0.711 121.029 120.300 0.031 0.000 2.145 448 Y HA -0.208 4.345 4.550 0.004 0.000 0.286 448 Y C 1.962 177.928 175.900 0.111 0.000 1.145 448 Y CA 1.836 59.980 58.100 0.074 0.000 1.148 448 Y CB -0.354 38.176 38.460 0.116 0.000 0.981 448 Y HN 0.128 nan 8.280 nan 0.000 0.507 449 A N -0.736 122.254 122.820 0.284 0.000 1.930 449 A HA -0.135 4.188 4.320 0.004 0.000 0.217 449 A C 2.186 179.834 177.584 0.107 0.000 1.175 449 A CA 2.083 54.251 52.037 0.218 0.000 0.627 449 A CB -1.260 17.940 19.000 0.334 0.000 0.815 449 A HN 0.523 nan 8.150 nan 0.000 0.443 450 T N -0.160 114.455 114.554 0.102 0.000 2.737 450 T HA -0.118 4.235 4.350 0.004 0.000 0.265 450 T C 1.122 175.828 174.700 0.010 0.000 1.038 450 T CA 1.367 63.511 62.100 0.074 0.000 1.144 450 T CB -0.394 68.519 68.868 0.074 0.000 0.866 450 T HN 0.643 nan 8.240 nan 0.000 0.434 451 N N 1.145 119.820 118.700 -0.041 0.000 2.727 451 N HA -0.229 4.513 4.740 0.004 0.000 0.249 451 N C -0.348 175.131 175.510 -0.051 0.000 1.048 451 N CA 0.814 53.811 53.050 -0.088 0.000 0.714 451 N CB -1.545 36.848 38.487 -0.157 0.000 0.959 451 N HN 0.618 nan 8.380 nan 0.000 0.544 452 K N -2.805 117.579 120.400 -0.027 0.000 3.088 452 K HA -0.226 4.096 4.320 0.004 0.000 0.273 452 K C 1.037 177.621 176.600 -0.027 0.000 1.111 452 K CA 1.012 57.285 56.287 -0.023 0.000 0.803 452 K CB -1.837 30.646 32.500 -0.028 0.000 1.226 452 K HN 0.956 nan 8.250 nan 0.000 0.485 453 G N 0.336 109.127 108.800 -0.016 0.000 2.259 453 G HA2 -0.288 3.674 3.960 0.004 0.000 0.217 453 G HA3 -0.288 3.674 3.960 0.004 0.000 0.217 453 G C -0.085 174.801 174.900 -0.023 0.000 1.001 453 G CA 0.034 45.125 45.100 -0.016 0.000 0.627 453 G HN 0.326 nan 8.290 nan 0.000 0.501 454 N N 1.505 120.178 118.700 -0.045 0.000 2.968 454 N HA 0.457 5.200 4.740 0.004 0.000 0.271 454 N C 0.325 175.797 175.510 -0.062 0.000 1.174 454 N CA -0.403 52.601 53.050 -0.076 0.000 1.096 454 N CB -0.272 38.165 38.487 -0.083 0.000 1.403 454 N HN 0.205 nan 8.380 nan 0.000 0.522 455 L N 2.141 123.352 121.223 -0.020 0.000 2.490 455 L HA 0.161 4.503 4.340 0.004 0.000 0.274 455 L C 0.856 177.827 176.870 0.169 0.000 1.201 455 L CA 0.812 55.719 54.840 0.112 0.000 0.869 455 L CB 0.209 42.437 42.059 0.282 0.000 1.123 455 L HN 0.338 nan 8.230 nan 0.000 0.484 456 R N 1.170 121.787 120.500 0.196 0.000 2.534 456 R HA 0.465 4.808 4.340 0.004 0.000 0.301 456 R C -0.421 176.069 176.300 0.316 0.000 0.961 456 R CA -0.685 55.562 56.100 0.244 0.000 0.871 456 R CB 1.692 32.005 30.300 0.021 0.000 1.170 456 R HN 0.737 nan 8.270 nan 0.000 0.446 457 S N 1.282 117.179 115.700 0.329 0.000 2.549 457 S HA 0.581 5.054 4.470 0.004 0.000 0.283 457 S C -0.033 174.624 174.600 0.095 0.000 1.320 457 S CA -0.592 57.689 58.200 0.134 0.000 1.058 457 S CB 1.442 64.681 63.200 0.065 0.000 0.882 457 S HN 0.722 nan 8.310 nan 0.000 0.498 458 A N 2.480 125.302 122.820 0.002 0.000 2.594 458 A HA 0.801 5.123 4.320 0.004 0.000 0.295 458 A C -1.139 176.409 177.584 -0.059 0.000 1.071 458 A CA -0.860 51.096 52.037 -0.135 0.000 0.685 458 A CB 1.295 20.158 19.000 -0.227 0.000 1.285 458 A HN 1.169 nan 8.150 nan 0.000 0.405 459 I N 0.612 121.131 120.570 -0.086 0.000 2.619 459 I HA 0.627 4.800 4.170 0.004 0.000 0.292 459 I C -1.049 175.137 176.117 0.114 0.000 1.100 459 I CA -0.090 61.289 61.300 0.132 0.000 1.043 459 I CB 2.356 40.413 38.000 0.094 0.000 1.239 459 I HN 0.587 nan 8.210 nan 0.000 0.420 460 T N 8.034 122.725 114.554 0.229 0.000 2.770 460 T HA 0.561 4.913 4.350 0.004 0.000 0.283 460 T C -0.318 174.213 174.700 -0.281 0.000 0.988 460 T CA -0.203 61.895 62.100 -0.004 0.000 0.957 460 T CB 0.765 69.658 68.868 0.042 0.000 0.930 460 T HN 0.306 nan 8.240 nan 0.000 0.443 461 I N 4.265 124.571 120.570 -0.440 0.000 2.354 461 I HA 0.398 4.571 4.170 0.004 0.000 0.286 461 I C -0.434 175.360 176.117 -0.538 0.000 1.007 461 I CA -0.656 60.398 61.300 -0.411 0.000 1.167 461 I CB 0.607 38.338 38.000 -0.447 0.000 1.320 461 I HN 0.468 nan 8.210 nan 0.000 0.458 462 F N 6.635 126.501 119.950 -0.140 0.000 2.362 462 F HA 0.446 4.975 4.527 0.004 0.000 0.311 462 F C -1.869 173.792 175.800 -0.232 0.000 1.161 462 F CA -2.303 55.535 58.000 -0.271 0.000 1.085 462 F CB -0.151 38.717 39.000 -0.220 0.000 1.311 462 F HN 0.218 nan 8.300 nan 0.000 0.524 463 P HA -0.006 nan 4.420 nan 0.000 0.266 463 P C -0.952 176.291 177.300 -0.095 0.000 1.195 463 P CA -0.171 62.761 63.100 -0.279 0.000 0.768 463 P CB 0.250 31.603 31.700 -0.579 0.000 0.838 464 Q N 3.088 122.798 119.800 -0.150 0.000 2.492 464 Q HA 0.103 4.446 4.340 0.004 0.000 0.238 464 Q C 0.137 176.014 176.000 -0.204 0.000 1.045 464 Q CA -0.450 55.071 55.803 -0.470 0.000 0.934 464 Q CB 0.658 28.821 28.738 -0.959 0.000 1.276 464 Q HN 0.324 nan 8.270 nan 0.000 0.521 465 R N 0.233 120.605 120.500 -0.213 0.000 2.590 465 R HA 0.023 4.365 4.340 0.004 0.000 0.274 465 R C 0.297 176.540 176.300 -0.095 0.000 1.061 465 R CA 1.006 57.056 56.100 -0.082 0.000 1.081 465 R CB 0.552 30.797 30.300 -0.091 0.000 0.984 465 R HN 0.970 nan 8.270 nan 0.000 0.448 466 T N -0.869 113.674 114.554 -0.019 0.000 3.518 466 T HA 0.012 4.364 4.350 0.004 0.000 0.211 466 T C 0.889 175.582 174.700 -0.012 0.000 0.940 466 T CA 0.256 62.335 62.100 -0.034 0.000 1.307 466 T CB -0.253 68.595 68.868 -0.033 0.000 1.392 466 T HN 0.710 nan 8.240 nan 0.000 0.382 467 D N 0.826 121.252 120.400 0.043 0.000 2.369 467 D HA 0.306 4.949 4.640 0.004 0.000 0.211 467 D C 1.629 177.964 176.300 0.058 0.000 1.077 467 D CA 0.644 54.677 54.000 0.054 0.000 0.842 467 D CB -0.302 40.547 40.800 0.082 0.000 0.947 467 D HN 0.927 nan 8.370 nan 0.000 0.509 468 G N 0.875 109.712 108.800 0.062 0.000 2.179 468 G HA2 -0.370 3.593 3.960 0.004 0.000 0.260 468 G HA3 -0.370 3.593 3.960 0.004 0.000 0.260 468 G C 1.024 175.934 174.900 0.017 0.000 0.977 468 G CA 0.512 45.629 45.100 0.029 0.000 0.641 468 G HN 0.469 nan 8.290 nan 0.000 0.533 469 K N -0.686 119.743 120.400 0.048 0.000 2.353 469 K HA 0.278 4.601 4.320 0.004 0.000 0.195 469 K C 0.802 177.211 176.600 -0.318 0.000 1.031 469 K CA 0.435 56.658 56.287 -0.107 0.000 1.079 469 K CB 0.312 32.742 32.500 -0.117 0.000 0.857 469 K HN 0.512 nan 8.250 nan 0.000 0.535 470 H N 0.274 119.345 119.070 0.003 0.000 2.510 470 H HA 0.181 4.739 4.556 0.004 0.000 0.266 470 H C -1.012 174.328 175.328 0.020 0.000 1.146 470 H CA -0.792 55.257 56.048 0.000 0.000 0.993 470 H CB 0.184 29.964 29.762 0.030 0.000 1.727 470 H HN -0.005 nan 8.280 nan 0.000 0.590 471 D N 0.460 120.912 120.400 0.087 0.000 2.443 471 D HA 0.002 4.645 4.640 0.004 0.000 0.239 471 D C -0.073 176.276 176.300 0.083 0.000 1.136 471 D CA 0.360 54.441 54.000 0.136 0.000 0.879 471 D CB 0.485 41.333 40.800 0.081 0.000 1.195 471 D HN 0.102 nan 8.370 nan 0.000 0.443 472 F N 2.301 122.284 119.950 0.056 0.000 2.410 472 F HA 0.358 4.887 4.527 0.004 0.000 0.348 472 F C 1.015 176.838 175.800 0.040 0.000 1.106 472 F CA -0.194 57.824 58.000 0.029 0.000 1.163 472 F CB 0.689 39.707 39.000 0.030 0.000 1.129 472 F HN -0.147 nan 8.300 nan 0.000 0.516 473 R N 1.964 122.564 120.500 0.167 0.000 2.673 473 R HA 0.530 4.873 4.340 0.004 0.000 0.281 473 R C -1.599 174.827 176.300 0.209 0.000 0.991 473 R CA -0.993 55.211 56.100 0.173 0.000 0.896 473 R CB 2.022 32.413 30.300 0.150 0.000 1.201 473 R HN 0.351 nan 8.270 nan 0.000 0.457 474 V N 3.067 123.082 119.914 0.167 0.000 2.383 474 V HA 0.147 4.269 4.120 0.004 0.000 0.275 474 V C 0.374 176.632 176.094 0.274 0.000 1.036 474 V CA -0.387 62.020 62.300 0.178 0.000 0.889 474 V CB 1.142 33.009 31.823 0.073 0.000 0.985 474 V HN 0.732 nan 8.190 nan 0.000 0.459 475 W N 2.159 123.485 121.300 0.044 0.000 2.476 475 W HA 0.050 4.712 4.660 0.005 0.000 0.281 475 W C 1.088 177.579 176.519 -0.046 0.000 1.230 475 W CA -0.498 56.940 57.345 0.156 0.000 1.287 475 W CB -0.736 28.967 29.460 0.405 0.000 1.108 475 W HN 0.529 nan 8.180 nan 0.000 0.567 476 N N 0.143 118.787 118.700 -0.093 0.000 2.353 476 N HA -0.054 4.688 4.740 0.004 0.000 0.248 476 N C 1.086 176.389 175.510 -0.345 0.000 1.240 476 N CA 0.844 53.525 53.050 -0.616 0.000 0.862 476 N CB 0.515 38.798 38.487 -0.339 0.000 1.086 476 N HN -0.222 nan 8.380 nan 0.000 0.453 477 S N 0.592 116.072 115.700 -0.366 0.000 2.414 477 S HA -0.036 4.437 4.470 0.004 0.000 0.227 477 S C 0.267 174.762 174.600 -0.176 0.000 1.022 477 S CA 0.938 59.029 58.200 -0.181 0.000 0.958 477 S CB 0.035 63.177 63.200 -0.097 0.000 0.797 477 S HN 0.591 nan 8.310 nan 0.000 0.493 478 Q N -0.782 118.893 119.800 -0.208 0.000 2.456 478 Q HA 0.459 4.801 4.340 0.004 0.000 0.283 478 Q C 0.295 176.148 176.000 -0.244 0.000 1.084 478 Q CA -0.471 55.204 55.803 -0.213 0.000 0.801 478 Q CB 1.720 30.371 28.738 -0.144 0.000 1.434 478 Q HN 0.051 nan 8.270 nan 0.000 0.419 479 L N 0.431 121.508 121.223 -0.243 0.000 2.046 479 L HA -0.026 4.317 4.340 0.004 0.000 0.208 479 L C 0.554 177.270 176.870 -0.257 0.000 1.077 479 L CA 1.358 56.069 54.840 -0.215 0.000 0.747 479 L CB -0.077 41.854 42.059 -0.214 0.000 0.896 479 L HN 0.499 nan 8.230 nan 0.000 0.432 480 I N -0.344 119.993 120.570 -0.388 0.000 2.389 480 I HA 0.370 4.543 4.170 0.004 0.000 0.288 480 I C -0.105 175.427 176.117 -0.976 0.000 0.999 480 I CA -0.246 60.675 61.300 -0.633 0.000 1.129 480 I CB 1.601 39.181 38.000 -0.701 0.000 1.288 480 I HN 0.066 nan 8.210 nan 0.000 0.444 481 R N 3.830 123.881 120.500 -0.748 0.000 2.692 481 R HA 0.488 4.831 4.340 0.004 0.000 0.269 481 R C -1.800 174.275 176.300 -0.374 0.000 1.030 481 R CA -0.943 54.798 56.100 -0.598 0.000 0.882 481 R CB 2.323 32.489 30.300 -0.222 0.000 1.250 481 R HN 0.305 nan 8.270 nan 0.000 0.465 482 Y N 0.391 120.700 120.300 0.015 0.000 2.334 482 Y HA 0.483 5.036 4.550 0.004 0.000 0.328 482 Y C 0.757 176.710 175.900 0.087 0.000 1.130 482 Y CA -0.587 57.578 58.100 0.109 0.000 1.163 482 Y CB 1.420 40.031 38.460 0.252 0.000 1.207 482 Y HN 0.657 nan 8.280 nan 0.000 0.471 483 A N 1.540 124.508 122.820 0.247 0.000 2.406 483 A HA 0.586 4.908 4.320 0.004 0.000 0.243 483 A C 0.540 178.027 177.584 -0.161 0.000 1.082 483 A CA 0.389 52.422 52.037 -0.007 0.000 0.786 483 A CB -0.265 18.734 19.000 -0.002 0.000 1.029 483 A HN 0.917 nan 8.150 nan 0.000 0.495 484 G N -0.555 108.035 108.800 -0.349 0.000 2.591 484 G HA2 0.591 4.553 3.960 0.004 0.000 0.306 484 G HA3 0.591 4.553 3.960 0.004 0.000 0.306 484 G C -1.508 173.132 174.900 -0.434 0.000 1.334 484 G CA -0.335 44.588 45.100 -0.295 0.000 0.981 484 G HN 0.550 nan 8.290 nan 0.000 0.491 485 Y N 0.698 121.010 120.300 0.020 0.000 2.346 485 Y HA 0.473 5.025 4.550 0.004 0.000 0.332 485 Y C 0.263 176.159 175.900 -0.008 0.000 0.985 485 Y CA -1.188 56.919 58.100 0.012 0.000 1.112 485 Y CB 2.568 41.032 38.460 0.007 0.000 1.170 485 Y HN 0.469 nan 8.280 nan 0.000 0.447 486 K N 3.354 123.828 120.400 0.123 0.000 2.297 486 K HA 0.219 4.542 4.320 0.004 0.000 0.286 486 K C -0.446 176.191 176.600 0.063 0.000 1.053 486 K CA -0.185 56.142 56.287 0.067 0.000 0.940 486 K CB 0.549 33.072 32.500 0.038 0.000 1.019 486 K HN 0.494 nan 8.250 nan 0.000 0.475 487 Q N 4.560 124.385 119.800 0.041 0.000 2.221 487 Q HA 0.226 4.569 4.340 0.004 0.000 0.242 487 Q C -1.732 174.273 176.000 0.009 0.000 0.940 487 Q CA -2.126 53.689 55.803 0.019 0.000 0.896 487 Q CB 0.489 29.232 28.738 0.009 0.000 1.226 487 Q HN 0.464 nan 8.270 nan 0.000 0.463 488 P HA -0.148 nan 4.420 nan 0.000 0.220 488 P C 0.404 177.703 177.300 -0.002 0.000 1.148 488 P CA 1.267 64.365 63.100 -0.003 0.000 0.803 488 P CB 0.194 31.888 31.700 -0.010 0.000 0.782 489 D N -1.688 118.710 120.400 -0.003 0.000 2.363 489 D HA 0.050 4.692 4.640 0.004 0.000 0.226 489 D C 1.443 177.744 176.300 0.002 0.000 1.020 489 D CA 0.730 54.729 54.000 -0.002 0.000 0.892 489 D CB -0.948 39.849 40.800 -0.004 0.000 0.900 489 D HN 0.230 nan 8.370 nan 0.000 0.531 490 G N -0.111 108.692 108.800 0.005 0.000 2.195 490 G HA2 -0.292 3.671 3.960 0.004 0.000 0.246 490 G HA3 -0.292 3.671 3.960 0.004 0.000 0.246 490 G C 0.475 175.381 174.900 0.009 0.000 0.984 490 G CA 0.440 45.544 45.100 0.008 0.000 0.633 490 G HN 0.848 nan 8.290 nan 0.000 0.525 491 S N -0.348 115.356 115.700 0.008 0.000 2.624 491 S HA 0.693 5.166 4.470 0.004 0.000 0.263 491 S C 0.032 174.640 174.600 0.013 0.000 1.287 491 S CA 0.683 58.888 58.200 0.008 0.000 0.990 491 S CB 1.823 65.027 63.200 0.005 0.000 0.950 491 S HN 0.684 nan 8.310 nan 0.000 0.561 492 T N 1.883 116.441 114.554 0.007 0.000 2.812 492 T HA 0.491 4.844 4.350 0.004 0.000 0.282 492 T C -0.887 173.817 174.700 0.007 0.000 0.990 492 T CA -0.532 61.573 62.100 0.009 0.000 0.960 492 T CB 1.117 69.972 68.868 -0.021 0.000 0.948 492 T HN 0.590 nan 8.240 nan 0.000 0.438 493 L N 3.799 125.062 121.223 0.065 0.000 2.275 493 L HA 0.724 5.067 4.340 0.004 0.000 0.288 493 L C 0.761 177.686 176.870 0.092 0.000 1.046 493 L CA 1.205 56.097 54.840 0.088 0.000 0.805 493 L CB -0.182 41.960 42.059 0.138 0.000 1.193 493 L HN 0.996 nan 8.230 nan 0.000 0.426 494 G N 4.158 112.933 108.800 -0.043 0.000 2.498 494 G HA2 -0.235 3.728 3.960 0.004 0.000 0.245 494 G HA3 -0.235 3.728 3.960 0.004 0.000 0.245 494 G C -0.720 173.896 174.900 -0.472 0.000 1.204 494 G CA 0.059 45.077 45.100 -0.137 0.000 0.933 494 G HN 0.855 nan 8.290 nan 0.000 0.574 495 D N 1.534 121.763 120.400 -0.285 0.000 2.359 495 D HA 0.566 5.208 4.640 0.004 0.000 0.230 495 D C -1.033 175.188 176.300 -0.133 0.000 1.118 495 D CA -2.025 51.785 54.000 -0.317 0.000 0.844 495 D CB 1.488 42.409 40.800 0.202 0.000 1.059 495 D HN -0.009 nan 8.370 nan 0.000 0.493 496 P HA -0.049 nan 4.420 nan 0.000 0.222 496 P C 0.967 178.275 177.300 0.013 0.000 1.147 496 P CA 0.738 63.807 63.100 -0.051 0.000 0.790 496 P CB 0.221 31.895 31.700 -0.043 0.000 0.780 497 A N 0.008 122.861 122.820 0.055 0.000 2.019 497 A HA -0.159 4.164 4.320 0.004 0.000 0.219 497 A C 1.677 179.320 177.584 0.099 0.000 1.164 497 A CA 1.492 53.587 52.037 0.096 0.000 0.644 497 A CB -0.914 18.175 19.000 0.148 0.000 0.805 497 A HN 0.182 nan 8.150 nan 0.000 0.449 498 N N -0.490 118.262 118.700 0.086 0.000 2.234 498 N HA 0.147 4.889 4.740 0.004 0.000 0.227 498 N C 1.072 176.610 175.510 0.047 0.000 1.151 498 N CA 0.192 53.303 53.050 0.101 0.000 0.865 498 N CB 0.698 39.262 38.487 0.128 0.000 1.066 498 N HN 0.202 nan 8.380 nan 0.000 0.515 499 V N 1.197 121.114 119.914 0.005 0.000 2.255 499 V HA -0.280 3.842 4.120 0.004 0.000 0.247 499 V C 2.652 178.719 176.094 -0.046 0.000 1.051 499 V CA 1.873 64.152 62.300 -0.036 0.000 1.018 499 V CB -0.361 31.453 31.823 -0.017 0.000 0.641 499 V HN 0.374 nan 8.190 nan 0.000 0.445 500 Q N -1.060 118.721 119.800 -0.032 0.000 2.050 500 Q HA -0.256 4.086 4.340 0.004 0.000 0.202 500 Q C 2.190 178.046 176.000 -0.240 0.000 0.980 500 Q CA 2.343 58.075 55.803 -0.119 0.000 0.840 500 Q CB -0.234 28.452 28.738 -0.086 0.000 0.898 500 Q HN 0.631 nan 8.270 nan 0.000 0.424 501 F N 0.897 120.656 119.950 -0.319 0.000 2.134 501 F HA -0.182 4.348 4.527 0.004 0.000 0.299 501 F C 2.125 177.806 175.800 -0.198 0.000 1.097 501 F CA 1.897 59.693 58.000 -0.340 0.000 1.264 501 F CB -0.554 38.357 39.000 -0.148 0.000 1.001 501 F HN 0.016 nan 8.300 nan 0.000 0.479 502 T N 0.231 114.673 114.554 -0.188 0.000 2.684 502 T HA -0.233 4.119 4.350 0.004 0.000 0.267 502 T C 1.735 176.344 174.700 -0.152 0.000 1.036 502 T CA 1.941 63.919 62.100 -0.204 0.000 1.148 502 T CB -0.387 68.382 68.868 -0.165 0.000 0.863 502 T HN 0.401 nan 8.240 nan 0.000 0.436 503 E N 0.432 120.549 120.200 -0.139 0.000 2.110 503 E HA -0.077 4.276 4.350 0.004 0.000 0.193 503 E C 2.179 178.689 176.600 -0.150 0.000 0.988 503 E CA 0.913 57.254 56.400 -0.098 0.000 0.804 503 E CB -0.300 29.345 29.700 -0.090 0.000 0.745 503 E HN 0.490 nan 8.360 nan 0.000 0.458 504 I N 0.621 121.033 120.570 -0.262 0.000 2.179 504 I HA -0.337 3.836 4.170 0.004 0.000 0.242 504 I C 2.485 178.456 176.117 -0.242 0.000 1.088 504 I CA 0.722 61.876 61.300 -0.243 0.000 1.357 504 I CB -0.335 37.497 38.000 -0.280 0.000 1.051 504 I HN 0.262 nan 8.210 nan 0.000 0.409 505 C N 0.902 119.958 119.300 -0.406 0.000 2.393 505 C HA -0.204 4.259 4.460 0.004 0.000 0.276 505 C C 2.743 177.730 174.990 -0.005 0.000 1.215 505 C CA 0.847 59.680 59.018 -0.308 0.000 1.743 505 C CB -0.906 26.537 27.740 -0.495 0.000 2.044 505 C HN 0.431 nan 8.230 nan 0.000 0.464 506 I N 0.205 120.832 120.570 0.095 0.000 2.151 506 I HA -0.320 3.853 4.170 0.004 0.000 0.243 506 I C 2.786 178.908 176.117 0.007 0.000 1.080 506 I CA 1.855 63.222 61.300 0.112 0.000 1.339 506 I CB -0.694 37.364 38.000 0.096 0.000 1.039 506 I HN 0.505 nan 8.210 nan 0.000 0.409 507 Q N 0.424 120.197 119.800 -0.044 0.000 2.135 507 Q HA -0.250 4.093 4.340 0.004 0.000 0.204 507 Q C 1.978 177.927 176.000 -0.084 0.000 0.981 507 Q CA 1.338 57.096 55.803 -0.076 0.000 0.856 507 Q CB 0.098 28.773 28.738 -0.105 0.000 0.902 507 Q HN 0.471 nan 8.270 nan 0.000 0.425 508 Q N -1.424 118.327 119.800 -0.082 0.000 2.482 508 Q HA 0.046 4.388 4.340 0.004 0.000 0.209 508 Q C 1.019 176.981 176.000 -0.063 0.000 0.961 508 Q CA 1.056 56.807 55.803 -0.085 0.000 0.945 508 Q CB 0.970 29.644 28.738 -0.107 0.000 1.012 508 Q HN 0.611 nan 8.270 nan 0.000 0.515 509 G N -0.586 108.199 108.800 -0.024 0.000 2.227 509 G HA2 -0.191 3.772 3.960 0.004 0.000 0.168 509 G HA3 -0.191 3.772 3.960 0.004 0.000 0.168 509 G C -0.575 174.358 174.900 0.054 0.000 1.006 509 G CA -0.406 44.687 45.100 -0.012 0.000 0.684 509 G HN 0.261 nan 8.290 nan 0.000 0.489 510 W N 3.777 125.009 121.300 -0.114 0.000 2.308 510 W HA 0.574 5.237 4.660 0.004 0.000 0.324 510 W C 0.412 176.900 176.519 -0.052 0.000 1.387 510 W CA -0.391 56.901 57.345 -0.088 0.000 1.250 510 W CB 0.463 29.865 29.460 -0.096 0.000 1.257 510 W HN 0.048 nan 8.180 nan 0.000 0.554 511 K N 6.408 126.546 120.400 -0.437 0.000 2.219 511 K HA 0.440 4.762 4.320 0.004 0.000 0.280 511 K C 0.162 176.144 176.600 -1.031 0.000 1.104 511 K CA -0.382 55.588 56.287 -0.528 0.000 0.925 511 K CB 0.249 32.574 32.500 -0.291 0.000 1.261 511 K HN 0.474 nan 8.250 nan 0.000 0.445 512 A N 4.320 126.493 122.820 -1.079 0.000 2.450 512 A HA 0.214 4.537 4.320 0.004 0.000 0.255 512 A C -1.513 175.710 177.584 -0.601 0.000 1.096 512 A CA -1.183 50.100 52.037 -1.256 0.000 0.778 512 A CB 0.133 18.775 19.000 -0.598 0.000 1.031 512 A HN 0.485 nan 8.150 nan 0.000 0.494 513 P HA -0.062 nan 4.420 nan 0.000 0.226 513 P C -0.083 177.085 177.300 -0.220 0.000 1.153 513 P CA 0.294 63.279 63.100 -0.192 0.000 0.777 513 P CB 0.004 31.691 31.700 -0.023 0.000 0.794 514 R N -1.268 119.016 120.500 -0.360 0.000 3.264 514 R HA -0.111 4.232 4.340 0.004 0.000 0.251 514 R C 0.690 176.814 176.300 -0.294 0.000 0.971 514 R CA 0.306 55.967 56.100 -0.732 0.000 0.658 514 R CB -2.520 27.359 30.300 -0.702 0.000 1.095 514 R HN 0.350 nan 8.270 nan 0.000 0.443 515 G N -0.531 108.267 108.800 -0.002 0.000 2.887 515 G HA2 0.418 4.381 3.960 0.004 0.000 0.277 515 G HA3 0.418 4.381 3.960 0.004 0.000 0.277 515 G C 0.190 175.184 174.900 0.157 0.000 1.346 515 G CA -0.572 44.573 45.100 0.074 0.000 1.058 515 G HN 0.213 nan 8.290 nan 0.000 0.535 516 R N -1.622 118.921 120.500 0.071 0.000 2.246 516 R HA 0.205 4.548 4.340 0.004 0.000 0.199 516 R C -0.200 175.842 176.300 -0.430 0.000 0.984 516 R CA 0.589 56.616 56.100 -0.121 0.000 1.015 516 R CB -0.031 30.166 30.300 -0.172 0.000 0.930 516 R HN 0.305 nan 8.270 nan 0.000 0.475 517 F N 1.112 121.073 119.950 0.018 0.000 2.566 517 F HA 0.286 4.815 4.527 0.004 0.000 0.347 517 F C -1.187 174.593 175.800 -0.033 0.000 1.515 517 F CA -1.185 56.587 58.000 -0.380 0.000 1.103 517 F CB 0.870 39.494 39.000 -0.626 0.000 1.385 517 F HN -0.212 nan 8.300 nan 0.000 0.560 518 D N 1.545 122.164 120.400 0.365 0.000 2.295 518 D HA 0.206 4.848 4.640 0.004 0.000 0.248 518 D C 0.235 176.857 176.300 0.537 0.000 1.154 518 D CA 0.002 54.283 54.000 0.468 0.000 0.857 518 D CB 2.312 43.441 40.800 0.548 0.000 1.117 518 D HN -0.058 nan 8.370 nan 0.000 0.468 519 V N 3.687 123.868 119.914 0.445 0.000 2.485 519 V HA -0.030 4.092 4.120 0.004 0.000 0.287 519 V C 1.032 177.184 176.094 0.097 0.000 1.022 519 V CA -0.203 62.230 62.300 0.221 0.000 1.067 519 V CB 0.100 31.996 31.823 0.122 0.000 0.967 519 V HN 0.357 nan 8.190 nan 0.000 0.479 520 L N 8.569 129.751 121.223 -0.069 0.000 2.467 520 L HA 0.286 4.628 4.340 0.004 0.000 0.270 520 L C -1.616 175.059 176.870 -0.325 0.000 1.205 520 L CA -1.232 53.415 54.840 -0.322 0.000 0.828 520 L CB 0.679 42.659 42.059 -0.132 0.000 1.101 520 L HN 0.492 nan 8.230 nan 0.000 0.479 521 P HA 0.161 nan 4.420 nan 0.000 0.276 521 P C -0.970 176.256 177.300 -0.123 0.000 1.244 521 P CA -0.475 62.409 63.100 -0.361 0.000 0.801 521 P CB 0.831 32.163 31.700 -0.613 0.000 1.006 522 L N 1.460 122.692 121.223 0.016 0.000 2.349 522 L HA 0.256 4.599 4.340 0.004 0.000 0.275 522 L C 0.482 177.425 176.870 0.122 0.000 1.115 522 L CA -0.667 54.246 54.840 0.122 0.000 0.820 522 L CB 0.357 42.535 42.059 0.199 0.000 1.135 522 L HN 0.250 nan 8.230 nan 0.000 0.445 523 L N 5.542 126.869 121.223 0.175 0.000 2.318 523 L HA 0.518 4.861 4.340 0.004 0.000 0.277 523 L C -0.867 175.997 176.870 -0.010 0.000 1.008 523 L CA -0.013 54.852 54.840 0.042 0.000 0.846 523 L CB 0.979 43.093 42.059 0.091 0.000 1.220 523 L HN 0.374 nan 8.230 nan 0.000 0.423 524 L N 4.513 125.703 121.223 -0.055 0.000 2.341 524 L HA 0.577 4.920 4.340 0.004 0.000 0.278 524 L C -0.399 176.369 176.870 -0.169 0.000 1.005 524 L CA -0.536 54.277 54.840 -0.045 0.000 0.818 524 L CB 1.900 43.976 42.059 0.028 0.000 1.259 524 L HN 0.569 nan 8.230 nan 0.000 0.418 525 Q N 2.857 122.568 119.800 -0.148 0.000 2.348 525 Q HA 0.732 5.075 4.340 0.004 0.000 0.265 525 Q C -1.296 174.553 176.000 -0.251 0.000 0.998 525 Q CA -0.579 55.112 55.803 -0.186 0.000 0.831 525 Q CB 2.037 30.771 28.738 -0.006 0.000 1.251 525 Q HN 0.778 nan 8.270 nan 0.000 0.456 526 A N 4.094 126.686 122.820 -0.379 0.000 2.330 526 A HA 0.443 4.766 4.320 0.004 0.000 0.327 526 A C 0.034 177.095 177.584 -0.872 0.000 1.155 526 A CA -0.445 51.084 52.037 -0.846 0.000 0.803 526 A CB 0.848 19.609 19.000 -0.398 0.000 1.208 526 A HN 1.041 nan 8.150 nan 0.000 0.477 527 N N 0.555 118.365 118.700 -1.483 0.000 2.708 527 N HA -0.191 4.552 4.740 0.004 0.000 0.249 527 N C 0.998 176.379 175.510 -0.215 0.000 1.097 527 N CA 2.495 55.224 53.050 -0.535 0.000 0.710 527 N CB -1.067 37.294 38.487 -0.210 0.000 1.032 527 N HN 2.285 nan 8.380 nan 0.000 0.551 528 G N -2.227 106.437 108.800 -0.227 0.000 2.184 528 G HA2 -0.385 3.578 3.960 0.004 0.000 0.264 528 G HA3 -0.385 3.578 3.960 0.004 0.000 0.264 528 G C 0.231 175.097 174.900 -0.057 0.000 0.975 528 G CA 0.462 45.482 45.100 -0.133 0.000 0.642 528 G HN 0.725 nan 8.290 nan 0.000 0.536 529 N N 1.116 119.756 118.700 -0.100 0.000 2.354 529 N HA 0.411 5.154 4.740 0.004 0.000 0.246 529 N C -0.229 175.238 175.510 -0.072 0.000 1.285 529 N CA -0.270 52.747 53.050 -0.056 0.000 0.925 529 N CB 0.404 38.846 38.487 -0.075 0.000 1.174 529 N HN 0.143 nan 8.380 nan 0.000 0.478 530 D N 1.248 121.612 120.400 -0.060 0.000 2.443 530 D HA 0.069 4.712 4.640 0.004 0.000 0.239 530 D C -1.974 174.100 176.300 -0.377 0.000 1.136 530 D CA -0.706 53.145 54.000 -0.248 0.000 0.879 530 D CB 0.142 40.955 40.800 0.022 0.000 1.195 530 D HN 0.300 nan 8.370 nan 0.000 0.443 531 P HA 0.146 nan 4.420 nan 0.000 0.274 531 P C -0.700 176.362 177.300 -0.397 0.000 1.237 531 P CA -0.262 62.442 63.100 -0.660 0.000 0.793 531 P CB 1.136 32.018 31.700 -1.364 0.000 0.977 532 E N 0.536 120.557 120.200 -0.300 0.000 2.288 532 E HA 0.461 4.813 4.350 0.004 0.000 0.268 532 E C -0.606 175.711 176.600 -0.472 0.000 0.885 532 E CA -0.975 55.213 56.400 -0.353 0.000 0.767 532 E CB 1.709 31.200 29.700 -0.348 0.000 1.220 532 E HN 0.340 nan 8.360 nan 0.000 0.427 533 L N 2.523 123.381 121.223 -0.608 0.000 2.326 533 L HA 0.456 4.798 4.340 0.004 0.000 0.278 533 L C -0.884 175.385 176.870 -1.001 0.000 1.092 533 L CA -0.164 54.347 54.840 -0.549 0.000 0.810 533 L CB 0.212 42.067 42.059 -0.340 0.000 1.153 533 L HN 0.436 nan 8.230 nan 0.000 0.439 534 F N 0.635 120.388 119.950 -0.328 0.000 2.591 534 F HA 0.350 4.880 4.527 0.004 0.000 0.309 534 F C -0.081 175.544 175.800 -0.292 0.000 1.098 534 F CA -0.693 57.001 58.000 -0.511 0.000 0.937 534 F CB 1.804 40.187 39.000 -1.029 0.000 1.250 534 F HN 0.349 nan 8.300 nan 0.000 0.447 535 Q N 3.213 122.986 119.800 -0.045 0.000 2.278 535 Q HA 0.533 4.876 4.340 0.004 0.000 0.257 535 Q C -0.723 175.431 176.000 0.256 0.000 0.928 535 Q CA -0.593 55.265 55.803 0.092 0.000 0.932 535 Q CB 1.063 29.870 28.738 0.116 0.000 1.221 535 Q HN 0.686 nan 8.270 nan 0.000 0.434 536 I N 6.594 127.324 120.570 0.267 0.000 2.683 536 I HA 0.057 4.230 4.170 0.004 0.000 0.286 536 I C -1.911 174.329 176.117 0.205 0.000 1.175 536 I CA -1.747 59.720 61.300 0.278 0.000 1.429 536 I CB 0.335 38.412 38.000 0.128 0.000 1.371 536 I HN 0.507 nan 8.210 nan 0.000 0.569 537 P HA 0.003 nan 4.420 nan 0.000 0.260 537 P C -2.013 175.348 177.300 0.102 0.000 1.185 537 P CA -0.767 62.417 63.100 0.141 0.000 0.763 537 P CB 0.058 31.819 31.700 0.103 0.000 0.776 538 P HA -0.240 nan 4.420 nan 0.000 0.217 538 P C 1.442 178.783 177.300 0.069 0.000 1.151 538 P CA 1.444 64.597 63.100 0.089 0.000 0.849 538 P CB -0.218 31.537 31.700 0.091 0.000 0.787 539 E N -0.018 120.218 120.200 0.060 0.000 2.333 539 E HA -0.151 4.202 4.350 0.004 0.000 0.198 539 E C 1.593 178.215 176.600 0.037 0.000 1.007 539 E CA 1.068 57.495 56.400 0.044 0.000 0.845 539 E CB -1.035 28.688 29.700 0.038 0.000 0.766 539 E HN 0.327 nan 8.360 nan 0.000 0.507 540 L N 1.065 122.312 121.223 0.039 0.000 2.529 540 L HA 0.132 4.474 4.340 0.004 0.000 0.223 540 L C 0.543 177.435 176.870 0.036 0.000 1.113 540 L CA -0.056 54.802 54.840 0.031 0.000 0.861 540 L CB 0.584 42.653 42.059 0.018 0.000 1.012 540 L HN -0.103 nan 8.230 nan 0.000 0.461 541 V N 2.222 122.162 119.914 0.043 0.000 2.320 541 V HA 0.141 4.263 4.120 0.004 0.000 0.265 541 V C 0.022 176.151 176.094 0.059 0.000 1.048 541 V CA -0.442 61.885 62.300 0.045 0.000 0.865 541 V CB 1.284 33.134 31.823 0.044 0.000 1.043 541 V HN 0.043 nan 8.190 nan 0.000 0.474 542 L N 5.941 127.201 121.223 0.063 0.000 2.290 542 L HA 0.502 4.845 4.340 0.004 0.000 0.284 542 L C 0.099 177.008 176.870 0.065 0.000 1.078 542 L CA 0.639 55.507 54.840 0.047 0.000 0.815 542 L CB 0.612 42.691 42.059 0.034 0.000 1.162 542 L HN 0.669 nan 8.230 nan 0.000 0.435 543 E N 3.183 123.404 120.200 0.035 0.000 2.336 543 E HA 0.625 4.978 4.350 0.004 0.000 0.267 543 E C -1.476 175.082 176.600 -0.070 0.000 0.906 543 E CA -0.996 55.428 56.400 0.039 0.000 0.781 543 E CB 2.524 32.286 29.700 0.103 0.000 1.261 543 E HN 0.363 nan 8.360 nan 0.000 0.436 544 V N 2.963 122.810 119.914 -0.113 0.000 2.407 544 V HA 0.325 4.447 4.120 0.004 0.000 0.291 544 V C -2.410 173.662 176.094 -0.036 0.000 1.018 544 V CA -2.074 60.113 62.300 -0.189 0.000 0.842 544 V CB 1.291 32.773 31.823 -0.569 0.000 0.996 544 V HN 0.541 nan 8.190 nan 0.000 0.426 545 P HA 0.293 nan 4.420 nan 0.000 0.276 545 P C -0.743 176.601 177.300 0.073 0.000 1.230 545 P CA -0.187 62.921 63.100 0.014 0.000 0.776 545 P CB 0.625 32.330 31.700 0.008 0.000 0.888 546 I N 4.398 125.053 120.570 0.142 0.000 2.315 546 I HA 0.342 4.515 4.170 0.004 0.000 0.291 546 I C 1.103 177.373 176.117 0.255 0.000 1.006 546 I CA -0.347 61.085 61.300 0.220 0.000 1.265 546 I CB 0.319 38.525 38.000 0.344 0.000 1.387 546 I HN 0.449 nan 8.210 nan 0.000 0.475 547 R N 5.200 125.803 120.500 0.172 0.000 2.888 547 R HA 0.528 4.871 4.340 0.004 0.000 0.264 547 R C -1.146 175.148 176.300 -0.011 0.000 1.045 547 R CA -0.704 55.502 56.100 0.176 0.000 0.962 547 R CB 2.122 32.534 30.300 0.186 0.000 1.210 547 R HN 0.577 nan 8.270 nan 0.000 0.479 548 H N 1.339 120.273 119.070 -0.226 0.000 2.492 548 H HA 0.307 4.865 4.556 0.004 0.000 0.345 548 H C -1.779 173.219 175.328 -0.548 0.000 1.136 548 H CA -2.046 53.705 56.048 -0.496 0.000 1.202 548 H CB 2.470 31.869 29.762 -0.605 0.000 1.524 548 H HN 0.323 nan 8.280 nan 0.000 0.506 549 P HA -0.041 nan 4.420 nan 0.000 0.221 549 P C 0.505 177.514 177.300 -0.485 0.000 1.150 549 P CA 1.159 63.587 63.100 -1.119 0.000 0.800 549 P CB 0.758 31.621 31.700 -1.396 0.000 0.787 550 K N -1.856 118.354 120.400 -0.316 0.000 2.350 550 K HA 0.144 4.467 4.320 0.004 0.000 0.196 550 K C 0.165 176.703 176.600 -0.103 0.000 1.084 550 K CA 0.207 56.353 56.287 -0.236 0.000 0.967 550 K CB 0.194 32.471 32.500 -0.370 0.000 0.950 550 K HN 0.015 nan 8.250 nan 0.000 0.512 551 F N 1.941 121.805 119.950 -0.142 0.000 2.335 551 F HA 0.128 4.657 4.527 0.004 0.000 0.365 551 F C 0.960 176.470 175.800 -0.483 0.000 1.122 551 F CA -1.789 55.871 58.000 -0.567 0.000 1.151 551 F CB 0.766 38.971 39.000 -1.325 0.000 1.282 551 F HN -0.027 nan 8.300 nan 0.000 0.513 552 D N 3.451 123.818 120.400 -0.055 0.000 2.312 552 D HA -0.145 4.498 4.640 0.004 0.000 0.211 552 D C 1.934 178.290 176.300 0.093 0.000 0.964 552 D CA 0.830 54.851 54.000 0.035 0.000 0.877 552 D CB 0.027 40.882 40.800 0.091 0.000 0.924 552 D HN 0.620 nan 8.370 nan 0.000 0.515 553 W N -0.649 120.750 121.300 0.165 0.000 2.699 553 W HA -0.022 4.640 4.660 0.004 0.000 0.249 553 W C 1.121 177.714 176.519 0.123 0.000 1.280 553 W CA -0.436 56.968 57.345 0.098 0.000 1.345 553 W CB -1.194 28.277 29.460 0.019 0.000 1.128 553 W HN -0.080 nan 8.180 nan 0.000 0.642 554 F N 3.867 123.670 119.950 -0.243 0.000 2.134 554 F HA -0.216 4.313 4.527 0.004 0.000 0.299 554 F C 2.728 178.575 175.800 0.079 0.000 1.097 554 F CA 3.003 60.924 58.000 -0.131 0.000 1.264 554 F CB -0.327 38.507 39.000 -0.277 0.000 1.001 554 F HN -0.126 nan 8.300 nan 0.000 0.479 555 K N -0.520 120.055 120.400 0.293 0.000 2.152 555 K HA -0.195 4.127 4.320 0.004 0.000 0.206 555 K C 1.092 177.778 176.600 0.144 0.000 1.048 555 K CA 1.965 58.383 56.287 0.219 0.000 0.933 555 K CB -0.652 31.946 32.500 0.163 0.000 0.721 555 K HN 0.234 nan 8.250 nan 0.000 0.447 556 D N 1.128 121.615 120.400 0.144 0.000 2.349 556 D HA 0.007 4.649 4.640 0.004 0.000 0.224 556 D C 1.691 178.034 176.300 0.071 0.000 1.029 556 D CA 0.400 54.465 54.000 0.109 0.000 0.879 556 D CB 0.115 40.990 40.800 0.125 0.000 0.906 556 D HN 0.278 nan 8.370 nan 0.000 0.528 557 L N 0.102 121.342 121.223 0.029 0.000 2.362 557 L HA -0.019 4.324 4.340 0.004 0.000 0.219 557 L C 1.650 178.533 176.870 0.020 0.000 1.134 557 L CA 0.749 55.568 54.840 -0.035 0.000 0.807 557 L CB -0.377 41.551 42.059 -0.217 0.000 0.927 557 L HN 0.128 nan 8.230 nan 0.000 0.447 558 G N 0.352 109.182 108.800 0.050 0.000 2.147 558 G HA2 -0.276 3.687 3.960 0.004 0.000 0.244 558 G HA3 -0.276 3.687 3.960 0.004 0.000 0.244 558 G C 0.151 175.080 174.900 0.050 0.000 1.005 558 G CA -0.128 45.018 45.100 0.077 0.000 0.713 558 G HN 0.241 nan 8.290 nan 0.000 0.515 559 L N -0.133 121.089 121.223 -0.002 0.000 2.371 559 L HA 0.665 5.008 4.340 0.004 0.000 0.272 559 L C 0.739 177.502 176.870 -0.179 0.000 1.124 559 L CA -0.243 54.527 54.840 -0.117 0.000 0.816 559 L CB 1.171 43.162 42.059 -0.113 0.000 1.129 559 L HN 0.482 nan 8.230 nan 0.000 0.448 560 K N 1.459 121.582 120.400 -0.461 0.000 2.522 560 K HA 0.564 4.887 4.320 0.004 0.000 0.275 560 K C -1.734 174.954 176.600 0.147 0.000 1.006 560 K CA -1.067 55.117 56.287 -0.173 0.000 0.890 560 K CB 2.408 34.733 32.500 -0.292 0.000 1.475 560 K HN 0.538 nan 8.250 nan 0.000 0.441 561 W N 1.458 122.800 121.300 0.069 0.000 3.047 561 W HA 0.382 5.045 4.660 0.005 0.000 0.341 561 W C -1.285 175.349 176.519 0.192 0.000 1.225 561 W CA -0.900 56.557 57.345 0.187 0.000 1.150 561 W CB 1.847 31.293 29.460 -0.024 0.000 1.470 561 W HN 0.709 nan 8.180 nan 0.000 0.578 562 Y N -0.017 120.246 120.300 -0.062 0.000 2.335 562 Y HA 0.594 5.146 4.550 0.004 0.000 0.323 562 Y C 0.932 177.044 175.900 0.353 0.000 1.224 562 Y CA -0.213 57.899 58.100 0.021 0.000 1.241 562 Y CB 0.498 38.828 38.460 -0.218 0.000 1.235 562 Y HN 0.437 nan 8.280 nan 0.000 0.492 563 G N 1.421 110.449 108.800 0.380 0.000 2.464 563 G HA2 -0.031 3.932 3.960 0.004 0.000 0.217 563 G HA3 -0.031 3.932 3.960 0.004 0.000 0.217 563 G C -0.276 174.958 174.900 0.556 0.000 1.138 563 G CA 0.130 45.498 45.100 0.446 0.000 0.793 563 G HN 0.538 nan 8.290 nan 0.000 0.539 564 L N 2.414 123.929 121.223 0.488 0.000 2.277 564 L HA 0.488 4.831 4.340 0.004 0.000 0.284 564 L C -2.362 174.674 176.870 0.276 0.000 1.028 564 L CA -2.550 52.479 54.840 0.315 0.000 0.835 564 L CB 1.862 44.042 42.059 0.201 0.000 1.215 564 L HN -0.172 nan 8.230 nan 0.000 0.425 565 P HA 0.359 nan 4.420 nan 0.000 0.293 565 P C -1.293 175.912 177.300 -0.159 0.000 1.313 565 P CA -0.384 62.613 63.100 -0.172 0.000 0.787 565 P CB 1.560 32.776 31.700 -0.806 0.000 0.910 566 A N 4.229 126.953 122.820 -0.159 0.000 3.082 566 A HA 0.340 4.663 4.320 0.004 0.000 0.328 566 A C -0.183 177.158 177.584 -0.405 0.000 1.089 566 A CA -0.606 51.266 52.037 -0.275 0.000 0.802 566 A CB 0.239 19.103 19.000 -0.226 0.000 1.138 566 A HN 0.293 nan 8.150 nan 0.000 0.474 567 V N 2.345 121.891 119.914 -0.612 0.000 2.539 567 V HA 0.057 4.180 4.120 0.004 0.000 0.300 567 V C 1.376 177.052 176.094 -0.697 0.000 1.019 567 V CA 1.653 63.546 62.300 -0.679 0.000 1.160 567 V CB 0.626 31.901 31.823 -0.914 0.000 0.901 567 V HN 1.025 nan 8.190 nan 0.000 0.481 568 S N 1.806 117.286 115.700 -0.366 0.000 2.666 568 S HA 0.073 4.545 4.470 0.004 0.000 0.239 568 S C 0.818 175.355 174.600 -0.104 0.000 1.031 568 S CA 0.005 58.072 58.200 -0.222 0.000 1.015 568 S CB -0.035 63.065 63.200 -0.168 0.000 0.981 568 S HN 0.829 nan 8.310 nan 0.000 0.547 569 N N 0.983 119.622 118.700 -0.100 0.000 2.187 569 N HA 0.310 5.053 4.740 0.004 0.000 0.212 569 N C 0.003 175.529 175.510 0.027 0.000 1.152 569 N CA -0.325 52.699 53.050 -0.043 0.000 0.872 569 N CB -0.227 38.217 38.487 -0.071 0.000 1.025 569 N HN 0.368 nan 8.380 nan 0.000 0.514 570 M N 0.393 120.038 119.600 0.076 0.000 2.371 570 M HA 0.375 4.858 4.480 0.004 0.000 0.301 570 M C -0.507 175.916 176.300 0.204 0.000 1.173 570 M CA -0.892 54.506 55.300 0.163 0.000 1.020 570 M CB 1.874 34.614 32.600 0.233 0.000 1.490 570 M HN 0.038 nan 8.290 nan 0.000 0.485 571 L N 2.089 123.429 121.223 0.194 0.000 2.341 571 L HA 0.563 4.906 4.340 0.004 0.000 0.278 571 L C -1.561 175.409 176.870 0.167 0.000 1.005 571 L CA -0.972 53.966 54.840 0.162 0.000 0.818 571 L CB 1.464 43.568 42.059 0.075 0.000 1.259 571 L HN 0.570 nan 8.230 nan 0.000 0.418 572 L N 4.847 126.161 121.223 0.152 0.000 2.265 572 L HA 0.461 4.803 4.340 0.004 0.000 0.289 572 L C -0.480 176.387 176.870 -0.005 0.000 1.033 572 L CA 0.172 54.978 54.840 -0.058 0.000 0.814 572 L CB 1.353 43.375 42.059 -0.063 0.000 1.203 572 L HN 0.707 nan 8.230 nan 0.000 0.423 573 E N 5.886 126.011 120.200 -0.124 0.000 2.156 573 E HA 0.502 4.855 4.350 0.004 0.000 0.279 573 E C -1.400 175.117 176.600 -0.138 0.000 0.965 573 E CA -0.482 55.864 56.400 -0.091 0.000 0.789 573 E CB 0.927 30.571 29.700 -0.094 0.000 1.098 573 E HN 0.733 nan 8.360 nan 0.000 0.397 574 I N 3.821 124.316 120.570 -0.125 0.000 2.468 574 I HA 0.298 4.470 4.170 0.004 0.000 0.284 574 I C 0.598 176.466 176.117 -0.416 0.000 1.038 574 I CA -0.679 60.421 61.300 -0.334 0.000 1.083 574 I CB 1.916 39.709 38.000 -0.345 0.000 1.223 574 I HN 0.886 nan 8.210 nan 0.000 0.443 575 G N 4.167 112.711 108.800 -0.425 0.000 2.305 575 G HA2 -0.121 3.842 3.960 0.004 0.000 0.287 575 G HA3 -0.121 3.842 3.960 0.004 0.000 0.287 575 G C 1.021 175.956 174.900 0.058 0.000 1.036 575 G CA 0.694 45.731 45.100 -0.106 0.000 0.887 575 G HN 1.533 nan 8.290 nan 0.000 0.505 576 G N -1.914 106.875 108.800 -0.018 0.000 2.253 576 G HA2 -0.244 3.719 3.960 0.004 0.000 0.251 576 G HA3 -0.244 3.719 3.960 0.004 0.000 0.251 576 G C 0.589 175.429 174.900 -0.100 0.000 0.998 576 G CA 0.531 45.620 45.100 -0.017 0.000 0.621 576 G HN 1.357 nan 8.290 nan 0.000 0.524 577 L N 0.856 121.969 121.223 -0.183 0.000 2.417 577 L HA 0.540 4.883 4.340 0.004 0.000 0.268 577 L C 0.392 177.036 176.870 -0.376 0.000 1.158 577 L CA -0.219 54.403 54.840 -0.364 0.000 0.819 577 L CB 0.796 42.517 42.059 -0.563 0.000 1.112 577 L HN 0.178 nan 8.230 nan 0.000 0.458 578 E N 2.468 122.384 120.200 -0.474 0.000 2.145 578 E HA 0.321 4.674 4.350 0.004 0.000 0.262 578 E C -1.454 174.879 176.600 -0.446 0.000 0.883 578 E CA -0.356 55.853 56.400 -0.319 0.000 0.748 578 E CB 1.332 30.925 29.700 -0.180 0.000 1.140 578 E HN 0.277 nan 8.360 nan 0.000 0.417 579 F N 2.052 121.964 119.950 -0.063 0.000 2.309 579 F HA 0.085 4.615 4.527 0.004 0.000 0.366 579 F C 1.559 177.384 175.800 0.042 0.000 1.104 579 F CA -0.452 57.534 58.000 -0.023 0.000 1.179 579 F CB 0.957 39.925 39.000 -0.053 0.000 1.437 579 F HN 0.395 nan 8.300 nan 0.000 0.528 580 S N 1.099 116.896 115.700 0.162 0.000 2.515 580 S HA 0.242 4.715 4.470 0.004 0.000 0.231 580 S C 0.813 175.530 174.600 0.195 0.000 0.987 580 S CA 0.256 58.544 58.200 0.146 0.000 0.936 580 S CB 0.050 63.310 63.200 0.099 0.000 0.766 580 S HN 0.462 nan 8.310 nan 0.000 0.528 581 A N 0.931 123.918 122.820 0.279 0.000 2.363 581 A HA 0.602 4.925 4.320 0.004 0.000 0.296 581 A C -0.078 177.744 177.584 0.397 0.000 1.237 581 A CA -0.614 51.619 52.037 0.326 0.000 0.773 581 A CB 0.358 19.567 19.000 0.348 0.000 1.153 581 A HN 1.033 nan 8.150 nan 0.000 0.473 582 C N 0.719 120.204 119.300 0.308 0.000 3.181 582 C HA 0.441 4.904 4.460 0.004 0.000 0.216 582 C C -2.794 172.348 174.990 0.254 0.000 1.834 582 C CA -1.694 57.486 59.018 0.271 0.000 1.208 582 C CB -0.415 27.516 27.740 0.318 0.000 2.103 582 C HN 0.562 nan 8.230 nan 0.000 0.579 583 P HA 0.270 nan 4.420 nan 0.000 0.264 583 P C -0.593 176.740 177.300 0.054 0.000 1.183 583 P CA 1.107 64.183 63.100 -0.041 0.000 0.763 583 P CB 0.328 31.974 31.700 -0.090 0.000 0.807 584 F N -0.346 119.551 119.950 -0.088 0.000 2.588 584 F HA 0.738 5.268 4.527 0.004 0.000 0.310 584 F C -0.864 174.853 175.800 -0.138 0.000 1.082 584 F CA -1.282 56.666 58.000 -0.087 0.000 0.929 584 F CB 1.549 40.367 39.000 -0.303 0.000 1.254 584 F HN 0.361 nan 8.300 nan 0.000 0.455 585 S N 0.518 116.298 115.700 0.132 0.000 2.540 585 S HA 0.916 5.389 4.470 0.004 0.000 0.275 585 S C -0.601 173.961 174.600 -0.063 0.000 1.123 585 S CA -0.163 58.052 58.200 0.025 0.000 0.907 585 S CB 1.482 64.782 63.200 0.167 0.000 1.081 585 S HN 1.388 nan 8.310 nan 0.000 0.476 586 G N 0.543 109.244 108.800 -0.164 0.000 3.244 586 G HA2 0.744 4.707 3.960 0.004 0.000 0.197 586 G HA3 0.744 4.707 3.960 0.004 0.000 0.197 586 G C -1.182 173.708 174.900 -0.016 0.000 1.531 586 G CA -0.384 44.535 45.100 -0.302 0.000 0.747 586 G HN 1.049 nan 8.290 nan 0.000 0.763 587 W N -1.916 119.391 121.300 0.011 0.000 3.118 587 W HA 0.769 5.431 4.660 0.004 0.000 0.328 587 W C -1.775 174.746 176.519 0.004 0.000 1.239 587 W CA -2.087 55.279 57.345 0.035 0.000 1.176 587 W CB 0.432 29.956 29.460 0.107 0.000 1.433 587 W HN 0.351 nan 8.180 nan 0.000 0.562 588 Y N 2.722 123.203 120.300 0.302 0.000 2.411 588 Y HA 0.227 4.780 4.550 0.004 0.000 0.333 588 Y C 0.977 176.937 175.900 0.101 0.000 1.186 588 Y CA -0.284 57.874 58.100 0.098 0.000 1.381 588 Y CB 0.980 39.402 38.460 -0.063 0.000 1.273 588 Y HN 0.436 nan 8.280 nan 0.000 0.546 589 M N 2.603 122.339 119.600 0.226 0.000 2.216 589 M HA 0.293 4.776 4.480 0.004 0.000 0.356 589 M C 1.261 177.565 176.300 0.006 0.000 1.205 589 M CA 0.170 55.542 55.300 0.121 0.000 1.122 589 M CB 1.067 33.715 32.600 0.081 0.000 1.571 589 M HN 0.896 nan 8.290 nan 0.000 0.464 590 G N 1.299 110.059 108.800 -0.067 0.000 2.469 590 G HA2 -0.261 3.701 3.960 0.004 0.000 0.220 590 G HA3 -0.261 3.701 3.960 0.004 0.000 0.220 590 G C 1.176 175.923 174.900 -0.254 0.000 1.136 590 G CA 1.547 46.520 45.100 -0.211 0.000 0.759 590 G HN 0.877 nan 8.290 nan 0.000 0.562 591 T N -0.695 113.750 114.554 -0.182 0.000 2.881 591 T HA -0.039 4.314 4.350 0.004 0.000 0.270 591 T C 1.914 176.461 174.700 -0.254 0.000 1.068 591 T CA 1.548 63.502 62.100 -0.242 0.000 1.131 591 T CB -0.271 68.420 68.868 -0.294 0.000 0.871 591 T HN 0.522 nan 8.240 nan 0.000 0.479 592 E N 1.096 121.172 120.200 -0.205 0.000 2.070 592 E HA -0.091 4.261 4.350 0.004 0.000 0.197 592 E C 2.120 178.480 176.600 -0.400 0.000 1.004 592 E CA 1.607 57.900 56.400 -0.178 0.000 0.805 592 E CB -0.373 29.366 29.700 0.066 0.000 0.744 592 E HN 0.604 nan 8.360 nan 0.000 0.451 593 I N 0.302 120.461 120.570 -0.685 0.000 2.270 593 I HA -0.071 4.102 4.170 0.004 0.000 0.239 593 I C 2.636 178.209 176.117 -0.907 0.000 1.080 593 I CA 1.029 61.638 61.300 -1.151 0.000 1.383 593 I CB -0.592 36.519 38.000 -1.482 0.000 1.097 593 I HN 0.110 nan 8.210 nan 0.000 0.420 594 G N 0.561 109.017 108.800 -0.575 0.000 2.408 594 G HA2 -0.108 3.854 3.960 0.004 0.000 0.217 594 G HA3 -0.108 3.854 3.960 0.004 0.000 0.217 594 G C 1.621 176.443 174.900 -0.131 0.000 1.150 594 G CA 0.880 45.819 45.100 -0.268 0.000 0.776 594 G HN 0.221 nan 8.290 nan 0.000 0.542 595 V N 0.256 120.056 119.914 -0.189 0.000 2.403 595 V HA 0.061 4.184 4.120 0.004 0.000 0.239 595 V C 2.804 178.832 176.094 -0.110 0.000 1.041 595 V CA 1.000 63.222 62.300 -0.129 0.000 1.051 595 V CB -0.247 31.473 31.823 -0.172 0.000 0.704 595 V HN 0.136 nan 8.190 nan 0.000 0.472 596 R N 0.598 121.001 120.500 -0.161 0.000 2.052 596 R HA -0.022 4.320 4.340 0.004 0.000 0.226 596 R C 1.937 178.192 176.300 -0.075 0.000 1.145 596 R CA 1.456 57.487 56.100 -0.114 0.000 0.952 596 R CB -1.024 29.199 30.300 -0.128 0.000 0.847 596 R HN 0.463 nan 8.270 nan 0.000 0.431 597 D N 0.116 120.395 120.400 -0.202 0.000 2.144 597 D HA -0.129 4.514 4.640 0.004 0.000 0.200 597 D C 1.848 178.208 176.300 0.098 0.000 0.978 597 D CA 1.161 55.066 54.000 -0.158 0.000 0.833 597 D CB -0.123 40.243 40.800 -0.723 0.000 0.961 597 D HN 0.185 nan 8.370 nan 0.000 0.470 598 Y N -0.285 119.953 120.300 -0.103 0.000 2.347 598 Y HA 0.075 4.628 4.550 0.004 0.000 0.294 598 Y C 2.329 178.283 175.900 0.089 0.000 1.117 598 Y CA -0.358 57.756 58.100 0.025 0.000 1.184 598 Y CB -0.332 38.111 38.460 -0.027 0.000 1.047 598 Y HN 0.052 nan 8.280 nan 0.000 0.546 599 C N -1.122 118.292 119.300 0.189 0.000 3.230 599 C HA 0.221 4.684 4.460 0.004 0.000 0.300 599 C C 0.276 175.312 174.990 0.076 0.000 1.292 599 C CA -0.780 58.312 59.018 0.124 0.000 1.707 599 C CB -0.387 27.402 27.740 0.082 0.000 2.181 599 C HN 0.181 nan 8.230 nan 0.000 0.655 600 D N 2.111 122.549 120.400 0.063 0.000 2.506 600 D HA 0.001 4.643 4.640 0.004 0.000 0.234 600 D C 1.050 177.388 176.300 0.064 0.000 1.143 600 D CA 0.498 54.524 54.000 0.043 0.000 0.871 600 D CB 0.494 41.318 40.800 0.040 0.000 1.190 600 D HN 0.216 nan 8.370 nan 0.000 0.459 601 N N 0.417 119.144 118.700 0.045 0.000 2.223 601 N HA -0.148 4.595 4.740 0.004 0.000 0.185 601 N C 1.303 176.841 175.510 0.046 0.000 1.016 601 N CA 0.881 53.960 53.050 0.048 0.000 0.863 601 N CB -0.098 38.411 38.487 0.036 0.000 0.983 601 N HN 0.390 nan 8.380 nan 0.000 0.429 602 S N -0.461 115.264 115.700 0.042 0.000 2.605 602 S HA 0.255 4.728 4.470 0.004 0.000 0.217 602 S C 1.074 175.699 174.600 0.042 0.000 0.958 602 S CA -0.325 57.897 58.200 0.036 0.000 0.919 602 S CB 0.673 63.894 63.200 0.035 0.000 0.780 602 S HN 0.020 nan 8.310 nan 0.000 0.507 603 R N 0.247 120.787 120.500 0.067 0.000 2.769 603 R HA 0.397 4.740 4.340 0.004 0.000 0.117 603 R C 0.748 177.090 176.300 0.070 0.000 1.152 603 R CA -0.478 55.678 56.100 0.094 0.000 0.887 603 R CB -1.039 29.377 30.300 0.192 0.000 1.099 603 R HN 0.288 nan 8.270 nan 0.000 0.398 604 Y N 1.443 121.853 120.300 0.184 0.000 2.439 604 Y HA -0.071 4.481 4.550 0.004 0.000 0.292 604 Y C 0.579 176.547 175.900 0.114 0.000 1.130 604 Y CA 0.944 59.148 58.100 0.172 0.000 1.254 604 Y CB -0.186 38.441 38.460 0.278 0.000 1.000 604 Y HN 0.463 nan 8.280 nan 0.000 0.554 605 N N 0.587 119.425 118.700 0.231 0.000 2.696 605 N HA -0.220 4.522 4.740 0.004 0.000 0.256 605 N C 0.228 175.824 175.510 0.143 0.000 1.031 605 N CA 0.834 53.974 53.050 0.151 0.000 0.730 605 N CB -1.374 37.173 38.487 0.100 0.000 0.894 605 N HN 0.660 nan 8.380 nan 0.000 0.544 606 I N -3.133 117.529 120.570 0.152 0.000 3.883 606 I HA 0.129 4.302 4.170 0.004 0.000 0.326 606 I C 1.660 177.850 176.117 0.121 0.000 1.283 606 I CA -0.421 60.943 61.300 0.106 0.000 1.161 606 I CB -0.085 37.939 38.000 0.040 0.000 1.012 606 I HN 0.160 nan 8.210 nan 0.000 0.421 607 L N 1.198 122.512 121.223 0.152 0.000 2.013 607 L HA -0.187 4.155 4.340 0.004 0.000 0.212 607 L C 2.673 179.710 176.870 0.278 0.000 1.073 607 L CA 1.851 56.810 54.840 0.199 0.000 0.753 607 L CB -0.414 41.740 42.059 0.158 0.000 0.890 607 L HN 0.391 nan 8.230 nan 0.000 0.432 608 E N -0.440 119.911 120.200 0.252 0.000 2.051 608 E HA -0.287 4.065 4.350 0.004 0.000 0.192 608 E C 2.023 178.651 176.600 0.045 0.000 0.991 608 E CA 1.348 57.860 56.400 0.186 0.000 0.799 608 E CB -0.012 29.751 29.700 0.105 0.000 0.748 608 E HN 0.461 nan 8.360 nan 0.000 0.449 609 E N 0.565 120.782 120.200 0.027 0.000 2.058 609 E HA -0.189 4.164 4.350 0.004 0.000 0.194 609 E C 2.151 178.712 176.600 -0.065 0.000 0.997 609 E CA 1.334 57.709 56.400 -0.041 0.000 0.801 609 E CB 0.138 29.819 29.700 -0.032 0.000 0.746 609 E HN 0.017 nan 8.360 nan 0.000 0.450 610 V N 1.230 121.159 119.914 0.025 0.000 2.287 610 V HA -0.298 3.825 4.120 0.004 0.000 0.248 610 V C 2.473 178.602 176.094 0.058 0.000 1.053 610 V CA 1.964 64.325 62.300 0.101 0.000 1.027 610 V CB -0.876 31.091 31.823 0.239 0.000 0.646 610 V HN 0.476 nan 8.190 nan 0.000 0.447 611 A N -0.609 122.277 122.820 0.109 0.000 1.933 611 A HA -0.222 4.101 4.320 0.004 0.000 0.218 611 A C 2.298 179.814 177.584 -0.113 0.000 1.175 611 A CA 1.876 53.970 52.037 0.095 0.000 0.628 611 A CB -0.426 18.758 19.000 0.307 0.000 0.814 611 A HN 0.542 nan 8.150 nan 0.000 0.444 612 K N -0.239 120.051 120.400 -0.183 0.000 2.032 612 K HA -0.135 4.188 4.320 0.004 0.000 0.209 612 K C 1.871 178.263 176.600 -0.346 0.000 1.048 612 K CA 1.456 57.590 56.287 -0.255 0.000 0.927 612 K CB -0.125 32.239 32.500 -0.227 0.000 0.712 612 K HN 0.203 nan 8.250 nan 0.000 0.441 613 K N 0.398 120.502 120.400 -0.493 0.000 2.283 613 K HA -0.050 4.273 4.320 0.004 0.000 0.202 613 K C 1.828 177.873 176.600 -0.925 0.000 1.048 613 K CA 1.131 56.867 56.287 -0.918 0.000 0.948 613 K CB -0.045 31.516 32.500 -1.565 0.000 0.742 613 K HN 0.279 nan 8.250 nan 0.000 0.458 614 M N 0.157 119.457 119.600 -0.500 0.000 2.595 614 M HA -0.064 4.419 4.480 0.004 0.000 0.248 614 M C -0.341 175.840 176.300 -0.199 0.000 1.119 614 M CA 0.282 55.424 55.300 -0.262 0.000 1.079 614 M CB -0.161 32.416 32.600 -0.038 0.000 1.472 614 M HN 0.021 nan 8.290 nan 0.000 0.501 615 D N 1.709 121.974 120.400 -0.225 0.000 2.697 615 D HA -0.157 4.485 4.640 0.004 0.000 0.238 615 D C -0.925 175.315 176.300 -0.100 0.000 1.152 615 D CA 0.442 54.343 54.000 -0.166 0.000 0.666 615 D CB -0.844 39.865 40.800 -0.151 0.000 1.037 615 D HN 0.280 nan 8.370 nan 0.000 0.423 616 L N 0.104 121.277 121.223 -0.084 0.000 2.421 616 L HA 0.345 4.687 4.340 0.004 0.000 0.263 616 L C 0.934 177.750 176.870 -0.089 0.000 1.122 616 L CA -0.796 54.033 54.840 -0.019 0.000 0.804 616 L CB 0.679 42.795 42.059 0.096 0.000 1.150 616 L HN 0.079 nan 8.230 nan 0.000 0.457 617 D N 2.000 122.379 120.400 -0.036 0.000 2.344 617 D HA 0.142 4.784 4.640 0.004 0.000 0.253 617 D C 0.328 176.518 176.300 -0.183 0.000 1.255 617 D CA 0.210 54.160 54.000 -0.082 0.000 0.894 617 D CB 0.846 41.640 40.800 -0.010 0.000 1.067 617 D HN 0.355 nan 8.370 nan 0.000 0.492 618 M N 2.852 122.196 119.600 -0.427 0.000 2.431 618 M HA 0.178 4.661 4.480 0.004 0.000 0.237 618 M C 1.584 177.642 176.300 -0.404 0.000 1.130 618 M CA -0.160 54.601 55.300 -0.898 0.000 1.002 618 M CB 0.479 32.391 32.600 -1.147 0.000 1.524 618 M HN 0.234 nan 8.290 nan 0.000 0.482 619 R N 1.915 122.311 120.500 -0.174 0.000 2.148 619 R HA -0.027 4.316 4.340 0.004 0.000 0.223 619 R C 0.198 176.515 176.300 0.029 0.000 1.088 619 R CA 0.892 56.952 56.100 -0.066 0.000 0.985 619 R CB -0.049 30.223 30.300 -0.046 0.000 0.880 619 R HN 0.362 nan 8.270 nan 0.000 0.451 620 K N -0.895 119.566 120.400 0.101 0.000 2.501 620 K HA 0.227 4.550 4.320 0.004 0.000 0.252 620 K C 0.393 177.164 176.600 0.285 0.000 0.934 620 K CA -0.502 55.881 56.287 0.159 0.000 0.797 620 K CB 1.809 34.367 32.500 0.097 0.000 1.270 620 K HN -0.159 nan 8.250 nan 0.000 0.431 621 T N -1.553 113.141 114.554 0.233 0.000 2.803 621 T HA -0.231 4.121 4.350 0.004 0.000 0.269 621 T C 1.747 176.496 174.700 0.082 0.000 1.052 621 T CA 1.770 63.956 62.100 0.144 0.000 1.136 621 T CB -0.625 68.267 68.868 0.039 0.000 0.864 621 T HN 0.658 nan 8.240 nan 0.000 0.467 622 S N 2.119 117.873 115.700 0.089 0.000 2.507 622 S HA -0.079 4.394 4.470 0.004 0.000 0.235 622 S C 2.159 176.805 174.600 0.077 0.000 0.988 622 S CA 0.845 59.082 58.200 0.060 0.000 0.944 622 S CB -0.892 62.338 63.200 0.050 0.000 0.762 622 S HN 0.806 nan 8.310 nan 0.000 0.526 623 S N 2.059 117.840 115.700 0.135 0.000 2.474 623 S HA 0.126 4.599 4.470 0.004 0.000 0.235 623 S C 1.005 175.680 174.600 0.126 0.000 0.997 623 S CA 0.493 58.781 58.200 0.147 0.000 0.949 623 S CB -1.033 62.296 63.200 0.214 0.000 0.766 623 S HN 0.637 nan 8.310 nan 0.000 0.517 624 L N 0.698 121.961 121.223 0.067 0.000 3.717 624 L HA -0.171 4.172 4.340 0.004 0.000 0.414 624 L C 1.606 178.477 176.870 0.002 0.000 1.228 624 L CA 0.663 55.485 54.840 -0.029 0.000 0.918 624 L CB -2.490 39.566 42.059 -0.004 0.000 1.865 624 L HN 0.745 nan 8.230 nan 0.000 0.922 625 W N 0.007 121.323 121.300 0.026 0.000 2.363 625 W HA -0.143 4.520 4.660 0.004 0.000 0.296 625 W C 1.729 178.271 176.519 0.039 0.000 1.212 625 W CA 1.310 58.672 57.345 0.029 0.000 1.260 625 W CB -0.677 28.792 29.460 0.015 0.000 1.131 625 W HN 0.274 nan 8.180 nan 0.000 0.530 626 K N 1.083 121.007 120.400 -0.793 0.000 2.026 626 K HA -0.182 4.140 4.320 0.004 0.000 0.208 626 K C 1.532 178.003 176.600 -0.216 0.000 1.048 626 K CA 2.470 58.358 56.287 -0.665 0.000 0.929 626 K CB -0.391 31.576 32.500 -0.889 0.000 0.713 626 K HN 0.040 nan 8.250 nan 0.000 0.439 627 D N 0.454 120.748 120.400 -0.178 0.000 2.144 627 D HA -0.164 4.479 4.640 0.004 0.000 0.199 627 D C 1.959 178.271 176.300 0.020 0.000 0.984 627 D CA 1.028 54.988 54.000 -0.066 0.000 0.834 627 D CB -0.028 40.737 40.800 -0.058 0.000 0.955 627 D HN 0.192 nan 8.370 nan 0.000 0.465 628 Q N -0.142 119.695 119.800 0.062 0.000 2.079 628 Q HA -0.048 4.295 4.340 0.004 0.000 0.200 628 Q C 2.156 178.260 176.000 0.174 0.000 0.974 628 Q CA 1.280 57.158 55.803 0.124 0.000 0.840 628 Q CB -0.088 28.739 28.738 0.149 0.000 0.898 628 Q HN 0.303 nan 8.270 nan 0.000 0.430 629 A N 0.419 123.356 122.820 0.194 0.000 1.933 629 A HA -0.187 4.136 4.320 0.004 0.000 0.218 629 A C 1.952 179.667 177.584 0.217 0.000 1.175 629 A CA 1.164 53.349 52.037 0.247 0.000 0.628 629 A CB -0.664 18.503 19.000 0.278 0.000 0.814 629 A HN 0.435 nan 8.150 nan 0.000 0.444 630 L N -0.061 121.241 121.223 0.131 0.000 2.017 630 L HA -0.121 4.222 4.340 0.004 0.000 0.208 630 L C 2.403 179.335 176.870 0.103 0.000 1.073 630 L CA 1.922 56.819 54.840 0.095 0.000 0.745 630 L CB -0.475 41.596 42.059 0.019 0.000 0.894 630 L HN 0.162 nan 8.230 nan 0.000 0.432 631 V N -0.259 119.718 119.914 0.105 0.000 2.343 631 V HA -0.233 3.890 4.120 0.004 0.000 0.247 631 V C 2.626 178.802 176.094 0.138 0.000 1.051 631 V CA 1.763 64.126 62.300 0.106 0.000 1.036 631 V CB -0.727 31.158 31.823 0.104 0.000 0.654 631 V HN 0.454 nan 8.190 nan 0.000 0.451 632 E N -0.038 120.290 120.200 0.214 0.000 2.110 632 E HA -0.137 4.216 4.350 0.004 0.000 0.193 632 E C 2.132 178.878 176.600 0.243 0.000 0.988 632 E CA 1.213 57.791 56.400 0.297 0.000 0.804 632 E CB -0.292 29.669 29.700 0.435 0.000 0.745 632 E HN 0.588 nan 8.360 nan 0.000 0.458 633 I N 1.556 122.288 120.570 0.270 0.000 2.315 633 I HA -0.236 3.937 4.170 0.004 0.000 0.248 633 I C 2.053 178.232 176.117 0.103 0.000 1.117 633 I CA 0.812 62.279 61.300 0.277 0.000 1.404 633 I CB -0.215 38.004 38.000 0.365 0.000 1.071 633 I HN 0.051 nan 8.210 nan 0.000 0.419 634 N N 0.667 119.407 118.700 0.067 0.000 2.354 634 N HA -0.014 4.729 4.740 0.004 0.000 0.179 634 N C 1.975 177.466 175.510 -0.032 0.000 1.021 634 N CA 1.069 54.119 53.050 -0.000 0.000 0.887 634 N CB 0.149 38.635 38.487 -0.000 0.000 0.974 634 N HN 0.359 nan 8.380 nan 0.000 0.437 635 I N 1.256 121.797 120.570 -0.049 0.000 2.315 635 I HA -0.207 3.965 4.170 0.004 0.000 0.248 635 I C 2.384 178.364 176.117 -0.228 0.000 1.117 635 I CA 0.652 61.866 61.300 -0.143 0.000 1.404 635 I CB -0.191 37.680 38.000 -0.215 0.000 1.071 635 I HN 0.047 nan 8.210 nan 0.000 0.419 636 A N 0.284 122.929 122.820 -0.291 0.000 1.898 636 A HA -0.129 4.193 4.320 0.004 0.000 0.216 636 A C 2.408 179.932 177.584 -0.099 0.000 1.181 636 A CA 1.443 53.267 52.037 -0.354 0.000 0.620 636 A CB -0.826 17.685 19.000 -0.814 0.000 0.819 636 A HN 0.230 nan 8.150 nan 0.000 0.442 637 V N 0.022 119.900 119.914 -0.059 0.000 2.307 637 V HA -0.244 3.878 4.120 0.004 0.000 0.245 637 V C 2.581 178.666 176.094 -0.015 0.000 1.045 637 V CA 1.987 64.276 62.300 -0.018 0.000 1.024 637 V CB -0.733 30.995 31.823 -0.158 0.000 0.651 637 V HN 0.563 nan 8.190 nan 0.000 0.449 638 L N -1.309 119.884 121.223 -0.051 0.000 2.017 638 L HA -0.210 4.133 4.340 0.004 0.000 0.208 638 L C 2.499 179.405 176.870 0.060 0.000 1.073 638 L CA 2.052 56.880 54.840 -0.020 0.000 0.745 638 L CB -0.764 41.283 42.059 -0.020 0.000 0.894 638 L HN 0.412 nan 8.230 nan 0.000 0.432 639 Y N 0.572 120.817 120.300 -0.091 0.000 2.165 639 Y HA -0.295 4.257 4.550 0.004 0.000 0.286 639 Y C 2.701 178.582 175.900 -0.032 0.000 1.155 639 Y CA 1.798 59.838 58.100 -0.101 0.000 1.164 639 Y CB -0.261 38.071 38.460 -0.213 0.000 0.978 639 Y HN 0.090 nan 8.280 nan 0.000 0.513 640 S N -0.032 115.649 115.700 -0.033 0.000 2.368 640 S HA -0.131 4.341 4.470 0.004 0.000 0.224 640 S C 1.748 176.334 174.600 -0.022 0.000 1.029 640 S CA 1.318 59.472 58.200 -0.077 0.000 0.988 640 S CB -0.686 62.572 63.200 0.097 0.000 0.838 640 S HN 0.414 nan 8.310 nan 0.000 0.462 641 F N 2.098 121.986 119.950 -0.105 0.000 2.113 641 F HA -0.072 4.458 4.527 0.005 0.000 0.297 641 F C 2.672 178.411 175.800 -0.102 0.000 1.103 641 F CA 1.032 58.992 58.000 -0.067 0.000 1.248 641 F CB -0.827 38.160 39.000 -0.021 0.000 0.999 641 F HN 0.195 nan 8.300 nan 0.000 0.475 642 Q N -0.584 119.254 119.800 0.063 0.000 2.096 642 Q HA -0.178 4.164 4.340 0.004 0.000 0.204 642 Q C 2.343 178.268 176.000 -0.125 0.000 0.982 642 Q CA 1.930 57.713 55.803 -0.034 0.000 0.850 642 Q CB -0.420 28.295 28.738 -0.039 0.000 0.901 642 Q HN 0.271 nan 8.270 nan 0.000 0.422 643 S N 0.942 116.491 115.700 -0.251 0.000 2.383 643 S HA -0.111 4.362 4.470 0.004 0.000 0.227 643 S C 0.954 175.439 174.600 -0.192 0.000 1.026 643 S CA 1.186 59.205 58.200 -0.302 0.000 0.981 643 S CB -0.059 62.810 63.200 -0.553 0.000 0.818 643 S HN 0.326 nan 8.310 nan 0.000 0.472 644 D N 0.671 120.968 120.400 -0.172 0.000 2.339 644 D HA 0.147 4.789 4.640 0.004 0.000 0.217 644 D C -0.008 176.224 176.300 -0.113 0.000 1.050 644 D CA 0.136 54.050 54.000 -0.143 0.000 0.856 644 D CB -0.032 40.663 40.800 -0.175 0.000 0.922 644 D HN 0.309 nan 8.370 nan 0.000 0.518 645 K N -0.495 119.849 120.400 -0.094 0.000 3.125 645 K HA -0.129 4.193 4.320 0.004 0.000 0.268 645 K C -0.836 175.730 176.600 -0.058 0.000 1.078 645 K CA 0.091 56.337 56.287 -0.069 0.000 0.775 645 K CB -1.739 30.721 32.500 -0.067 0.000 1.253 645 K HN 0.017 nan 8.250 nan 0.000 0.486 646 V N 1.142 121.032 119.914 -0.040 0.000 2.417 646 V HA 0.163 4.286 4.120 0.004 0.000 0.291 646 V C 0.800 176.973 176.094 0.132 0.000 1.024 646 V CA -0.719 61.586 62.300 0.008 0.000 0.861 646 V CB 1.913 33.666 31.823 -0.116 0.000 0.985 646 V HN 0.244 nan 8.190 nan 0.000 0.436 647 T N 6.460 121.058 114.554 0.073 0.000 2.908 647 T HA 0.401 4.754 4.350 0.004 0.000 0.301 647 T C -0.243 174.552 174.700 0.158 0.000 1.019 647 T CA 0.858 62.942 62.100 -0.028 0.000 1.152 647 T CB 0.081 68.783 68.868 -0.276 0.000 0.966 647 T HN 0.564 nan 8.240 nan 0.000 0.540 648 I N 2.402 123.012 120.570 0.067 0.000 2.918 648 I HA 0.630 4.802 4.170 0.004 0.000 0.301 648 I C -1.529 174.635 176.117 0.078 0.000 1.312 648 I CA -0.998 60.374 61.300 0.119 0.000 1.007 648 I CB 2.022 40.019 38.000 -0.006 0.000 1.281 648 I HN 0.434 nan 8.210 nan 0.000 0.440 649 V N 4.924 124.934 119.914 0.161 0.000 2.656 649 V HA 0.476 4.599 4.120 0.004 0.000 0.307 649 V C -1.142 175.005 176.094 0.089 0.000 1.051 649 V CA -0.301 62.085 62.300 0.143 0.000 0.893 649 V CB 2.190 34.174 31.823 0.268 0.000 0.999 649 V HN 0.872 nan 8.190 nan 0.000 0.426 650 D N 3.960 124.390 120.400 0.050 0.000 2.329 650 D HA 0.181 4.824 4.640 0.004 0.000 0.246 650 D C 1.237 177.531 176.300 -0.010 0.000 1.111 650 D CA 0.160 54.170 54.000 0.016 0.000 0.941 650 D CB 0.545 41.328 40.800 -0.027 0.000 1.169 650 D HN 0.737 nan 8.370 nan 0.000 0.441 651 H N 0.238 119.234 119.070 -0.123 0.000 2.491 651 H HA -0.122 4.437 4.556 0.004 0.000 0.290 651 H C 0.918 176.124 175.328 -0.203 0.000 1.050 651 H CA 1.172 57.111 56.048 -0.182 0.000 1.309 651 H CB -0.516 29.090 29.762 -0.259 0.000 1.392 651 H HN 0.523 nan 8.280 nan 0.000 0.554 652 H N 0.884 119.755 119.070 -0.333 0.000 2.299 652 H HA -0.078 4.481 4.556 0.004 0.000 0.302 652 H C 2.471 177.779 175.328 -0.034 0.000 1.078 652 H CA 1.391 57.344 56.048 -0.158 0.000 1.323 652 H CB -0.338 29.302 29.762 -0.203 0.000 1.381 652 H HN 0.362 nan 8.280 nan 0.000 0.498 653 S N 0.447 116.199 115.700 0.088 0.000 2.359 653 S HA -0.175 4.297 4.470 0.004 0.000 0.224 653 S C 2.409 177.077 174.600 0.113 0.000 1.035 653 S CA 1.360 59.614 58.200 0.090 0.000 1.018 653 S CB -0.337 62.908 63.200 0.075 0.000 0.876 653 S HN 0.504 nan 8.310 nan 0.000 0.448 654 A N 0.586 123.472 122.820 0.111 0.000 1.898 654 A HA -0.073 4.250 4.320 0.004 0.000 0.216 654 A C 2.461 180.145 177.584 0.167 0.000 1.181 654 A CA 2.336 54.460 52.037 0.144 0.000 0.620 654 A CB -1.490 17.584 19.000 0.124 0.000 0.819 654 A HN 0.775 nan 8.150 nan 0.000 0.442 655 T N -2.424 112.212 114.554 0.138 0.000 2.896 655 T HA -0.083 4.269 4.350 0.004 0.000 0.263 655 T C 1.744 176.576 174.700 0.221 0.000 1.050 655 T CA 1.327 63.533 62.100 0.177 0.000 1.140 655 T CB -0.274 68.663 68.868 0.116 0.000 0.877 655 T HN 0.592 nan 8.240 nan 0.000 0.457 656 E N 1.236 121.538 120.200 0.170 0.000 2.051 656 E HA -0.146 4.207 4.350 0.004 0.000 0.192 656 E C 2.317 179.007 176.600 0.149 0.000 0.991 656 E CA 1.407 57.895 56.400 0.147 0.000 0.799 656 E CB -0.233 29.534 29.700 0.112 0.000 0.748 656 E HN 0.546 nan 8.360 nan 0.000 0.449 657 S N 0.220 116.017 115.700 0.160 0.000 2.382 657 S HA -0.149 4.324 4.470 0.004 0.000 0.228 657 S C 1.509 176.225 174.600 0.194 0.000 1.027 657 S CA 1.041 59.335 58.200 0.157 0.000 0.991 657 S CB -0.432 62.861 63.200 0.156 0.000 0.823 657 S HN 0.379 nan 8.310 nan 0.000 0.469 658 F N 2.296 122.318 119.950 0.119 0.000 2.171 658 F HA -0.085 4.444 4.527 0.004 0.000 0.300 658 F C 1.826 177.727 175.800 0.169 0.000 1.090 658 F CA 1.015 59.107 58.000 0.153 0.000 1.293 658 F CB -0.196 38.876 39.000 0.119 0.000 1.013 658 F HN 0.099 nan 8.300 nan 0.000 0.486 659 I N 0.352 120.979 120.570 0.095 0.000 2.252 659 I HA -0.251 3.922 4.170 0.004 0.000 0.245 659 I C 2.205 178.287 176.117 -0.058 0.000 1.102 659 I CA 1.357 62.659 61.300 0.003 0.000 1.385 659 I CB -1.147 36.918 38.000 0.109 0.000 1.064 659 I HN 0.165 nan 8.210 nan 0.000 0.414 660 K N -0.176 120.226 120.400 0.004 0.000 2.032 660 K HA -0.257 4.065 4.320 0.004 0.000 0.209 660 K C 2.197 178.788 176.600 -0.015 0.000 1.048 660 K CA 1.649 57.939 56.287 0.006 0.000 0.927 660 K CB -0.408 32.117 32.500 0.043 0.000 0.712 660 K HN 0.312 nan 8.250 nan 0.000 0.441 661 H N 0.783 119.781 119.070 -0.120 0.000 2.321 661 H HA -0.098 4.461 4.556 0.004 0.000 0.300 661 H C 2.003 177.210 175.328 -0.203 0.000 1.087 661 H CA 2.206 58.168 56.048 -0.143 0.000 1.319 661 H CB -0.076 29.590 29.762 -0.159 0.000 1.379 661 H HN 0.138 nan 8.280 nan 0.000 0.501 662 M N 0.106 119.397 119.600 -0.514 0.000 2.117 662 M HA -0.166 4.317 4.480 0.004 0.000 0.262 662 M C 1.906 178.141 176.300 -0.109 0.000 1.065 662 M CA 2.132 57.165 55.300 -0.445 0.000 1.114 662 M CB -0.052 32.269 32.600 -0.466 0.000 1.361 662 M HN 0.433 nan 8.290 nan 0.000 0.408 663 E N 0.287 120.425 120.200 -0.102 0.000 2.077 663 E HA -0.235 4.118 4.350 0.004 0.000 0.193 663 E C 1.828 178.428 176.600 -0.001 0.000 0.989 663 E CA 1.515 57.894 56.400 -0.036 0.000 0.800 663 E CB -0.476 29.189 29.700 -0.057 0.000 0.746 663 E HN 0.675 nan 8.360 nan 0.000 0.452 664 N N 0.585 119.255 118.700 -0.051 0.000 2.104 664 N HA -0.213 4.530 4.740 0.004 0.000 0.190 664 N C 1.657 177.135 175.510 -0.054 0.000 1.024 664 N CA 0.928 53.955 53.050 -0.038 0.000 0.853 664 N CB 0.173 38.645 38.487 -0.026 0.000 1.008 664 N HN 0.133 nan 8.380 nan 0.000 0.424 665 E N -0.042 120.064 120.200 -0.156 0.000 2.106 665 E HA -0.152 4.200 4.350 0.004 0.000 0.192 665 E C 1.729 178.260 176.600 -0.115 0.000 0.984 665 E CA 0.734 57.019 56.400 -0.192 0.000 0.806 665 E CB -0.398 29.064 29.700 -0.398 0.000 0.750 665 E HN 0.532 nan 8.360 nan 0.000 0.458 666 Y N 1.267 121.501 120.300 -0.110 0.000 2.181 666 Y HA -0.169 4.384 4.550 0.005 0.000 0.288 666 Y C 2.580 178.464 175.900 -0.028 0.000 1.146 666 Y CA 1.560 59.633 58.100 -0.044 0.000 1.164 666 Y CB -0.030 38.409 38.460 -0.035 0.000 0.982 666 Y HN -0.021 nan 8.280 nan 0.000 0.515 667 R N -1.725 118.842 120.500 0.111 0.000 2.062 667 R HA -0.104 4.239 4.340 0.004 0.000 0.229 667 R C 2.044 178.360 176.300 0.028 0.000 1.128 667 R CA 1.614 57.749 56.100 0.060 0.000 0.960 667 R CB -0.663 29.660 30.300 0.038 0.000 0.855 667 R HN 0.301 nan 8.270 nan 0.000 0.432 668 C N -0.838 118.469 119.300 0.012 0.000 2.590 668 C HA 0.235 4.698 4.460 0.004 0.000 0.272 668 C C 2.203 177.191 174.990 -0.002 0.000 1.338 668 C CA -0.215 58.809 59.018 0.011 0.000 1.746 668 C CB -0.355 27.400 27.740 0.024 0.000 2.020 668 C HN 0.424 nan 8.230 nan 0.000 0.531 669 R N -0.017 120.464 120.500 -0.032 0.000 2.394 669 R HA 0.254 4.597 4.340 0.004 0.000 0.220 669 R C 1.492 177.748 176.300 -0.073 0.000 0.887 669 R CA 0.915 56.981 56.100 -0.055 0.000 1.034 669 R CB 0.394 30.636 30.300 -0.097 0.000 1.179 669 R HN 0.462 nan 8.270 nan 0.000 0.561 670 G N -0.227 108.527 108.800 -0.078 0.000 2.157 670 G HA2 -0.162 3.801 3.960 0.004 0.000 0.239 670 G HA3 -0.162 3.801 3.960 0.004 0.000 0.239 670 G C 0.094 174.866 174.900 -0.214 0.000 0.982 670 G CA -0.012 45.047 45.100 -0.068 0.000 0.650 670 G HN 0.770 nan 8.290 nan 0.000 0.527 671 G N -2.347 106.180 108.800 -0.454 0.000 2.325 671 G HA2 0.550 4.513 3.960 0.004 0.000 0.297 671 G HA3 0.550 4.513 3.960 0.004 0.000 0.297 671 G C -0.994 173.534 174.900 -0.621 0.000 1.448 671 G CA 0.334 44.957 45.100 -0.795 0.000 0.838 671 G HN 1.742 nan 8.290 nan 0.000 0.579 672 C N 2.485 121.461 119.300 -0.541 0.000 3.102 672 C HA 0.621 5.084 4.460 0.004 0.000 0.363 672 C C -2.508 172.380 174.990 -0.169 0.000 1.048 672 C CA -1.219 57.647 59.018 -0.255 0.000 1.330 672 C CB 0.621 28.256 27.740 -0.175 0.000 1.771 672 C HN 0.660 nan 8.230 nan 0.000 0.526 673 P HA 0.404 nan 4.420 nan 0.000 0.267 673 P C -0.588 176.611 177.300 -0.167 0.000 1.205 673 P CA 0.626 63.359 63.100 -0.612 0.000 0.765 673 P CB 1.161 32.269 31.700 -0.986 0.000 0.828 674 A N 2.393 125.189 122.820 -0.040 0.000 2.488 674 A HA 0.424 4.747 4.320 0.004 0.000 0.298 674 A C -1.164 176.487 177.584 0.111 0.000 1.044 674 A CA -0.551 51.555 52.037 0.115 0.000 0.693 674 A CB 1.349 20.539 19.000 0.318 0.000 1.272 674 A HN 0.457 nan 8.150 nan 0.000 0.402 675 D N 1.820 122.278 120.400 0.097 0.000 2.443 675 D HA 0.153 4.796 4.640 0.004 0.000 0.221 675 D C 0.692 177.135 176.300 0.239 0.000 1.097 675 D CA -0.481 53.608 54.000 0.149 0.000 0.865 675 D CB 0.414 41.258 40.800 0.075 0.000 1.034 675 D HN 0.596 nan 8.370 nan 0.000 0.511 676 W N 3.957 125.301 121.300 0.073 0.000 2.338 676 W HA -0.226 4.437 4.660 0.005 0.000 0.304 676 W C 1.654 178.212 176.519 0.064 0.000 1.212 676 W CA 0.994 58.369 57.345 0.051 0.000 1.264 676 W CB 0.114 29.583 29.460 0.016 0.000 1.142 676 W HN 0.302 nan 8.180 nan 0.000 0.512 677 V N -0.369 119.850 119.914 0.508 0.000 2.392 677 V HA -0.320 3.802 4.120 0.004 0.000 0.249 677 V C 1.590 177.802 176.094 0.197 0.000 1.059 677 V CA 2.110 64.648 62.300 0.396 0.000 1.051 677 V CB -0.900 31.150 31.823 0.379 0.000 0.658 677 V HN 0.307 nan 8.190 nan 0.000 0.455 678 W N -1.324 119.981 121.300 0.008 0.000 2.588 678 W HA 0.180 4.842 4.660 0.004 0.000 0.277 678 W C 2.224 178.657 176.519 -0.144 0.000 1.221 678 W CA 0.105 57.422 57.345 -0.047 0.000 1.355 678 W CB -0.147 29.304 29.460 -0.016 0.000 1.083 678 W HN 0.069 nan 8.180 nan 0.000 0.581 679 I N 0.015 120.582 120.570 -0.006 0.000 2.252 679 I HA -0.115 4.058 4.170 0.004 0.000 0.245 679 I C 0.680 176.616 176.117 -0.303 0.000 1.102 679 I CA 0.895 62.062 61.300 -0.223 0.000 1.385 679 I CB -1.589 36.206 38.000 -0.342 0.000 1.064 679 I HN -0.413 nan 8.210 nan 0.000 0.414 680 V N 3.789 123.434 119.914 -0.448 0.000 2.529 680 V HA 0.057 4.180 4.120 0.004 0.000 0.292 680 V C -1.859 174.064 176.094 -0.286 0.000 1.028 680 V CA -0.961 61.056 62.300 -0.471 0.000 1.074 680 V CB 0.082 31.391 31.823 -0.858 0.000 0.958 680 V HN 0.128 nan 8.190 nan 0.000 0.481 681 P HA 0.158 nan 4.420 nan 0.000 0.270 681 P C -1.969 175.204 177.300 -0.211 0.000 1.223 681 P CA -1.131 61.846 63.100 -0.204 0.000 0.785 681 P CB 0.090 31.674 31.700 -0.193 0.000 0.923 682 P HA 0.069 nan 4.420 nan 0.000 0.249 682 P C -0.070 177.120 177.300 -0.183 0.000 1.229 682 P CA 0.902 63.886 63.100 -0.193 0.000 0.788 682 P CB 0.072 31.652 31.700 -0.200 0.000 1.072 683 M N -4.571 114.885 119.600 -0.240 0.000 2.593 683 M HA 0.562 5.045 4.480 0.004 0.000 0.290 683 M C -0.225 175.967 176.300 -0.180 0.000 1.244 683 M CA -0.669 54.510 55.300 -0.203 0.000 0.857 683 M CB 1.968 34.431 32.600 -0.228 0.000 1.738 683 M HN -0.373 nan 8.290 nan 0.000 0.461 684 S N 0.333 115.980 115.700 -0.088 0.000 3.587 684 S HA -0.173 4.299 4.470 0.004 0.000 0.337 684 S C 1.086 175.666 174.600 -0.033 0.000 1.119 684 S CA 0.832 59.021 58.200 -0.017 0.000 0.976 684 S CB -1.952 61.311 63.200 0.105 0.000 0.922 684 S HN 1.193 nan 8.310 nan 0.000 0.503 685 G N 2.097 110.848 108.800 -0.081 0.000 2.553 685 G HA2 -0.316 3.646 3.960 0.004 0.000 0.218 685 G HA3 -0.316 3.646 3.960 0.004 0.000 0.218 685 G C 1.430 176.231 174.900 -0.165 0.000 1.195 685 G CA 1.563 46.625 45.100 -0.062 0.000 0.779 685 G HN 1.268 nan 8.290 nan 0.000 0.577 686 S N 0.577 115.959 115.700 -0.529 0.000 2.562 686 S HA 0.078 4.550 4.470 0.004 0.000 0.221 686 S C 2.095 176.672 174.600 -0.039 0.000 0.975 686 S CA 0.742 58.499 58.200 -0.737 0.000 0.918 686 S CB -0.345 62.073 63.200 -1.302 0.000 0.772 686 S HN 0.725 nan 8.310 nan 0.000 0.531 687 I N 0.948 121.531 120.570 0.021 0.000 3.735 687 I HA 0.231 4.404 4.170 0.004 0.000 0.310 687 I C 0.503 176.752 176.117 0.221 0.000 1.270 687 I CA -0.184 61.199 61.300 0.138 0.000 1.207 687 I CB -0.677 37.396 38.000 0.122 0.000 1.013 687 I HN 0.227 nan 8.210 nan 0.000 0.452 688 T N -1.791 112.885 114.554 0.204 0.000 2.895 688 T HA 0.476 4.829 4.350 0.004 0.000 0.283 688 T C -1.677 173.196 174.700 0.289 0.000 1.014 688 T CA -1.942 60.290 62.100 0.221 0.000 1.037 688 T CB 1.759 70.707 68.868 0.134 0.000 1.006 688 T HN -0.109 nan 8.240 nan 0.000 0.468 689 P HA -0.043 nan 4.420 nan 0.000 0.221 689 P C 1.866 179.367 177.300 0.335 0.000 1.150 689 P CA 0.801 64.092 63.100 0.319 0.000 0.800 689 P CB -0.389 31.441 31.700 0.216 0.000 0.787 690 V N -3.252 116.803 119.914 0.235 0.000 2.490 690 V HA -0.230 3.893 4.120 0.004 0.000 0.250 690 V C 2.309 178.466 176.094 0.104 0.000 1.061 690 V CA 1.396 63.792 62.300 0.160 0.000 1.064 690 V CB -2.300 29.541 31.823 0.030 0.000 0.670 690 V HN -0.107 nan 8.190 nan 0.000 0.461 691 F N 1.783 121.688 119.950 -0.075 0.000 2.154 691 F HA -0.206 4.323 4.527 0.004 0.000 0.301 691 F C 2.430 178.342 175.800 0.187 0.000 1.087 691 F CA 2.392 60.350 58.000 -0.071 0.000 1.274 691 F CB -0.301 38.564 39.000 -0.225 0.000 1.009 691 F HN 0.303 nan 8.300 nan 0.000 0.485 692 H N -1.367 118.022 119.070 0.532 0.000 2.539 692 H HA 0.115 4.674 4.556 0.004 0.000 0.269 692 H C 0.367 175.945 175.328 0.418 0.000 0.980 692 H CA 0.222 56.552 56.048 0.469 0.000 1.152 692 H CB -0.047 29.958 29.762 0.406 0.000 1.407 692 H HN 0.240 nan 8.280 nan 0.000 0.564 693 Q N 2.040 122.121 119.800 0.469 0.000 2.303 693 Q HA 0.142 4.485 4.340 0.004 0.000 0.257 693 Q C -0.622 175.620 176.000 0.403 0.000 0.941 693 Q CA -0.349 55.676 55.803 0.371 0.000 0.931 693 Q CB 0.729 29.650 28.738 0.304 0.000 1.215 693 Q HN 0.219 nan 8.270 nan 0.000 0.437 694 E N 3.508 123.892 120.200 0.306 0.000 2.392 694 E HA 0.200 4.553 4.350 0.004 0.000 0.264 694 E C -0.472 176.273 176.600 0.241 0.000 1.024 694 E CA 0.372 56.913 56.400 0.235 0.000 0.903 694 E CB 0.777 30.591 29.700 0.190 0.000 0.963 694 E HN 0.596 nan 8.360 nan 0.000 0.432 695 M N 2.264 122.014 119.600 0.251 0.000 2.644 695 M HA 0.452 4.935 4.480 0.004 0.000 0.304 695 M C -1.005 175.423 176.300 0.213 0.000 1.215 695 M CA -0.769 54.696 55.300 0.274 0.000 0.871 695 M CB 1.660 34.470 32.600 0.350 0.000 1.740 695 M HN 0.245 nan 8.290 nan 0.000 0.464 696 L N 1.601 122.961 121.223 0.229 0.000 2.356 696 L HA 0.510 4.853 4.340 0.004 0.000 0.277 696 L C -0.813 176.140 176.870 0.139 0.000 0.996 696 L CA -0.714 54.258 54.840 0.219 0.000 0.822 696 L CB 1.792 44.045 42.059 0.323 0.000 1.256 696 L HN 0.597 nan 8.230 nan 0.000 0.413 697 N N 2.934 121.713 118.700 0.131 0.000 2.408 697 N HA 0.561 5.304 4.740 0.004 0.000 0.280 697 N C -1.513 174.072 175.510 0.124 0.000 1.002 697 N CA -0.221 52.843 53.050 0.023 0.000 0.907 697 N CB 0.935 39.453 38.487 0.052 0.000 1.161 697 N HN 0.405 nan 8.380 nan 0.000 0.488 698 Y N -0.316 120.007 120.300 0.039 0.000 2.638 698 Y HA 0.550 5.102 4.550 0.004 0.000 0.335 698 Y C -0.778 175.129 175.900 0.011 0.000 1.155 698 Y CA -1.270 56.848 58.100 0.029 0.000 1.046 698 Y CB 1.075 39.563 38.460 0.047 0.000 1.303 698 Y HN 0.156 nan 8.280 nan 0.000 0.460 699 R N 2.105 122.725 120.500 0.200 0.000 2.229 699 R HA 0.604 4.947 4.340 0.004 0.000 0.332 699 R C -1.318 175.059 176.300 0.128 0.000 0.989 699 R CA -0.536 55.619 56.100 0.091 0.000 0.842 699 R CB 0.941 31.272 30.300 0.052 0.000 1.119 699 R HN 0.650 nan 8.270 nan 0.000 0.456 700 L N 2.086 123.357 121.223 0.081 0.000 2.331 700 L HA 0.515 4.857 4.340 0.004 0.000 0.275 700 L C 0.570 177.453 176.870 0.022 0.000 1.022 700 L CA -0.814 54.071 54.840 0.075 0.000 0.812 700 L CB 2.122 44.226 42.059 0.074 0.000 1.257 700 L HN 0.629 nan 8.230 nan 0.000 0.435 701 T N -0.858 113.717 114.554 0.035 0.000 2.925 701 T HA 0.588 4.941 4.350 0.004 0.000 0.285 701 T C -2.611 172.126 174.700 0.062 0.000 1.021 701 T CA -2.194 59.916 62.100 0.018 0.000 1.042 701 T CB 1.606 70.489 68.868 0.025 0.000 1.037 701 T HN 0.197 nan 8.240 nan 0.000 0.481 702 P HA 0.379 nan 4.420 nan 0.000 0.269 702 P C -0.612 176.593 177.300 -0.158 0.000 1.217 702 P CA -0.255 62.798 63.100 -0.079 0.000 0.783 702 P CB 0.516 32.156 31.700 -0.100 0.000 0.898 703 S N 0.430 115.977 115.700 -0.255 0.000 2.550 703 S HA 0.642 5.115 4.470 0.004 0.000 0.270 703 S C -1.638 172.711 174.600 -0.418 0.000 1.145 703 S CA -0.607 57.437 58.200 -0.261 0.000 0.852 703 S CB 0.269 63.392 63.200 -0.129 0.000 1.119 703 S HN 0.086 nan 8.310 nan 0.000 0.465 704 F N 2.685 122.556 119.950 -0.130 0.000 2.404 704 F HA 0.576 5.106 4.527 0.004 0.000 0.345 704 F C 0.889 176.569 175.800 -0.200 0.000 1.110 704 F CA -0.296 57.617 58.000 -0.144 0.000 1.130 704 F CB 1.197 40.083 39.000 -0.190 0.000 1.129 704 F HN 0.401 nan 8.300 nan 0.000 0.500 705 E N 1.884 122.089 120.200 0.008 0.000 2.312 705 E HA 0.268 4.621 4.350 0.004 0.000 0.267 705 E C -1.216 175.314 176.600 -0.117 0.000 0.894 705 E CA -0.941 55.387 56.400 -0.120 0.000 0.773 705 E CB 1.859 31.532 29.700 -0.046 0.000 1.241 705 E HN 0.326 nan 8.360 nan 0.000 0.432 706 Y N 1.228 121.537 120.300 0.014 0.000 2.379 706 Y HA 0.110 4.663 4.550 0.004 0.000 0.337 706 Y C 1.056 176.943 175.900 -0.022 0.000 1.238 706 Y CA 0.071 58.167 58.100 -0.007 0.000 1.405 706 Y CB 0.580 39.026 38.460 -0.023 0.000 1.310 706 Y HN 0.278 nan 8.280 nan 0.000 0.569 707 Q N 1.743 121.630 119.800 0.146 0.000 2.456 707 Q HA 0.627 4.969 4.340 0.004 0.000 0.284 707 Q C -3.016 172.944 176.000 -0.066 0.000 1.061 707 Q CA -2.416 53.399 55.803 0.020 0.000 0.799 707 Q CB 1.881 30.613 28.738 -0.011 0.000 1.445 707 Q HN 0.292 nan 8.270 nan 0.000 0.411 708 P HA 0.111 nan 4.420 nan 0.000 0.271 708 P C -0.777 176.295 177.300 -0.381 0.000 1.218 708 P CA -0.108 62.863 63.100 -0.215 0.000 0.780 708 P CB 0.410 31.999 31.700 -0.184 0.000 0.901 709 D N 3.405 123.464 120.400 -0.568 0.000 2.488 709 D HA -0.019 4.624 4.640 0.004 0.000 0.238 709 D C -1.163 174.471 176.300 -1.111 0.000 1.138 709 D CA -0.749 52.615 54.000 -1.060 0.000 0.873 709 D CB 0.376 40.139 40.800 -1.728 0.000 1.183 709 D HN 0.284 nan 8.370 nan 0.000 0.458 710 P HA -0.098 nan 4.420 nan 0.000 0.222 710 P C 1.417 178.180 177.300 -0.896 0.000 1.153 710 P CA 0.857 63.343 63.100 -1.023 0.000 0.798 710 P CB -0.103 30.705 31.700 -1.488 0.000 0.796 711 W N 1.158 122.012 121.300 -0.744 0.000 2.392 711 W HA -0.020 4.642 4.660 0.004 0.000 0.279 711 W C 1.293 177.817 176.519 0.009 0.000 1.225 711 W CA 0.827 58.053 57.345 -0.199 0.000 1.233 711 W CB -2.526 26.990 29.460 0.093 0.000 1.122 711 W HN -0.085 nan 8.180 nan 0.000 0.561 712 N N 0.060 118.636 118.700 -0.207 0.000 2.409 712 N HA -0.081 4.661 4.740 0.004 0.000 0.179 712 N C 1.584 177.072 175.510 -0.037 0.000 1.032 712 N CA 1.795 54.812 53.050 -0.055 0.000 0.898 712 N CB -0.127 38.265 38.487 -0.159 0.000 0.971 712 N HN 0.376 nan 8.380 nan 0.000 0.441 713 T N -3.838 110.654 114.554 -0.103 0.000 2.959 713 T HA 0.049 4.402 4.350 0.004 0.000 0.254 713 T C 0.388 175.078 174.700 -0.017 0.000 1.003 713 T CA -0.299 61.762 62.100 -0.065 0.000 0.950 713 T CB -0.270 68.528 68.868 -0.116 0.000 1.090 713 T HN 0.091 nan 8.240 nan 0.000 0.503 714 H N 1.734 120.740 119.070 -0.107 0.000 2.964 714 H HA 0.400 4.959 4.556 0.004 0.000 0.328 714 H C -0.472 174.803 175.328 -0.087 0.000 1.030 714 H CA -0.128 55.840 56.048 -0.134 0.000 1.445 714 H CB 0.488 30.139 29.762 -0.184 0.000 1.449 714 H HN 0.037 nan 8.280 nan 0.000 0.581 715 V N 7.388 126.906 119.914 -0.660 0.000 2.356 715 V HA -0.010 4.112 4.120 0.004 0.000 0.258 715 V C -0.250 175.463 176.094 -0.635 0.000 1.065 715 V CA -0.438 61.602 62.300 -0.434 0.000 0.935 715 V CB -0.712 30.946 31.823 -0.276 0.000 1.061 715 V HN 0.741 nan 8.190 nan 0.000 0.484 716 W N 5.025 126.198 121.300 -0.212 0.000 2.308 716 W HA 0.215 4.878 4.660 0.004 0.000 0.324 716 W C 1.355 177.854 176.519 -0.033 0.000 1.387 716 W CA -0.239 57.095 57.345 -0.018 0.000 1.250 716 W CB 0.480 30.009 29.460 0.115 0.000 1.257 716 W HN 0.500 nan 8.180 nan 0.000 0.554 717 K N 2.699 123.217 120.400 0.198 0.000 2.323 717 K HA 0.290 4.613 4.320 0.004 0.000 0.197 717 K C 1.002 177.692 176.600 0.149 0.000 1.043 717 K CA 0.599 56.954 56.287 0.113 0.000 0.997 717 K CB 0.188 32.720 32.500 0.054 0.000 0.807 717 K HN 0.726 nan 8.250 nan 0.000 0.497 718 G N 0.000 108.946 108.800 0.243 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 718 G CA 0.000 45.204 45.100 0.174 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925