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 3nln_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE ATKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.138 176.300 -0.270 0.000 0.893 299 R CA 0.000 55.952 56.100 -0.246 0.000 0.921 299 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 300 F N 4.260 124.267 119.950 0.095 0.000 2.422 300 F HA 0.562 5.092 4.527 0.004 0.000 0.333 300 F C 0.163 176.028 175.800 0.107 0.000 1.095 300 F CA -0.687 57.386 58.000 0.123 0.000 1.038 300 F CB 1.400 40.438 39.000 0.063 0.000 1.156 300 F HN 0.123 nan 8.300 nan 0.000 0.483 301 L N 3.223 124.614 121.223 0.280 0.000 2.365 301 L HA 0.504 4.846 4.340 0.004 0.000 0.273 301 L C -0.580 176.382 176.870 0.153 0.000 1.000 301 L CA -0.906 54.007 54.840 0.120 0.000 0.819 301 L CB 2.161 44.168 42.059 -0.086 0.000 1.284 301 L HN 0.573 nan 8.230 nan 0.000 0.418 302 K N 2.398 122.859 120.400 0.100 0.000 2.138 302 K HA 0.694 5.016 4.320 0.004 0.000 0.263 302 K C -0.983 175.650 176.600 0.055 0.000 0.965 302 K CA -0.725 55.606 56.287 0.072 0.000 0.868 302 K CB 2.456 34.973 32.500 0.029 0.000 1.083 302 K HN 0.383 nan 8.250 nan 0.000 0.443 303 V N -0.722 119.200 119.914 0.013 0.000 2.656 303 V HA 0.547 4.670 4.120 0.004 0.000 0.307 303 V C -0.766 175.273 176.094 -0.091 0.000 1.051 303 V CA -1.036 61.262 62.300 -0.004 0.000 0.893 303 V CB 1.577 33.404 31.823 0.007 0.000 0.999 303 V HN 0.752 nan 8.190 nan 0.000 0.426 304 K N 3.069 123.415 120.400 -0.090 0.000 2.270 304 K HA 0.445 4.767 4.320 0.004 0.000 0.255 304 K C -0.780 175.712 176.600 -0.181 0.000 0.936 304 K CA -0.656 55.478 56.287 -0.255 0.000 0.809 304 K CB 1.773 33.949 32.500 -0.541 0.000 1.131 304 K HN 0.876 nan 8.250 nan 0.000 0.427 305 N N 4.032 122.631 118.700 -0.168 0.000 2.414 305 N HA 0.074 4.817 4.740 0.004 0.000 0.256 305 N C -0.237 175.225 175.510 -0.080 0.000 1.029 305 N CA -0.240 52.806 53.050 -0.007 0.000 0.948 305 N CB 0.455 38.961 38.487 0.031 0.000 1.102 305 N HN 0.684 nan 8.380 nan 0.000 0.496 306 W N 2.114 123.490 121.300 0.126 0.000 2.937 306 W HA 0.085 4.747 4.660 0.003 0.000 0.245 306 W C 2.021 178.596 176.519 0.094 0.000 1.306 306 W CA -0.074 57.342 57.345 0.117 0.000 1.470 306 W CB 0.388 29.942 29.460 0.156 0.000 1.132 306 W HN 0.670 nan 8.180 nan 0.000 0.675 307 E N -0.516 119.820 120.200 0.226 0.000 2.166 307 E HA -0.103 4.249 4.350 0.004 0.000 0.192 307 E C 2.030 178.647 176.600 0.028 0.000 0.967 307 E CA 1.653 58.093 56.400 0.067 0.000 0.840 307 E CB 0.137 29.802 29.700 -0.058 0.000 0.795 307 E HN 0.156 nan 8.360 nan 0.000 0.470 308 T N -2.948 111.616 114.554 0.017 0.000 2.985 308 T HA 0.139 4.491 4.350 0.004 0.000 0.254 308 T C 0.310 174.979 174.700 -0.052 0.000 1.021 308 T CA 0.375 62.467 62.100 -0.014 0.000 0.957 308 T CB 0.344 69.206 68.868 -0.011 0.000 1.047 308 T HN 0.010 nan 8.240 nan 0.000 0.511 309 D N 0.121 120.464 120.400 -0.095 0.000 2.946 309 D HA -0.125 4.518 4.640 0.004 0.000 0.202 309 D C -0.080 176.119 176.300 -0.168 0.000 1.068 309 D CA 0.627 54.525 54.000 -0.170 0.000 1.011 309 D CB -1.991 38.734 40.800 -0.125 0.000 1.105 309 D HN 0.470 nan 8.370 nan 0.000 0.425 310 V N 1.196 121.034 119.914 -0.127 0.000 2.493 310 V HA 0.106 4.229 4.120 0.004 0.000 0.292 310 V C 0.964 176.962 176.094 -0.159 0.000 1.016 310 V CA 0.051 62.279 62.300 -0.120 0.000 1.097 310 V CB 1.289 33.057 31.823 -0.092 0.000 0.947 310 V HN -0.031 nan 8.190 nan 0.000 0.479 311 V N 7.256 127.080 119.914 -0.151 0.000 2.435 311 V HA 0.526 4.649 4.120 0.004 0.000 0.290 311 V C -0.038 175.971 176.094 -0.141 0.000 1.030 311 V CA -0.511 61.696 62.300 -0.154 0.000 0.881 311 V CB 1.568 33.309 31.823 -0.135 0.000 0.983 311 V HN 0.633 nan 8.190 nan 0.000 0.445 312 L N 3.409 124.524 121.223 -0.181 0.000 2.354 312 L HA 0.697 5.039 4.340 0.004 0.000 0.269 312 L C -0.081 176.785 176.870 -0.006 0.000 1.005 312 L CA -0.486 54.240 54.840 -0.190 0.000 0.819 312 L CB 2.498 44.183 42.059 -0.622 0.000 1.311 312 L HN 0.561 nan 8.230 nan 0.000 0.423 313 T N -0.487 114.172 114.554 0.175 0.000 2.771 313 T HA 0.240 4.592 4.350 0.004 0.000 0.281 313 T C -0.810 174.149 174.700 0.431 0.000 0.982 313 T CA -0.523 61.736 62.100 0.264 0.000 0.978 313 T CB 1.568 70.540 68.868 0.173 0.000 0.930 313 T HN 0.441 nan 8.240 nan 0.000 0.447 314 D N 2.364 123.014 120.400 0.415 0.000 2.329 314 D HA 0.215 4.857 4.640 0.004 0.000 0.232 314 D C 0.868 177.333 176.300 0.275 0.000 1.088 314 D CA -0.382 53.804 54.000 0.309 0.000 0.835 314 D CB 1.580 42.583 40.800 0.339 0.000 1.078 314 D HN 0.644 nan 8.370 nan 0.000 0.495 315 T N 1.030 115.638 114.554 0.089 0.000 2.990 315 T HA -0.029 4.323 4.350 0.004 0.000 0.250 315 T C 1.821 176.329 174.700 -0.321 0.000 1.041 315 T CA -0.206 61.819 62.100 -0.125 0.000 1.010 315 T CB 0.119 68.958 68.868 -0.049 0.000 1.003 315 T HN 0.262 nan 8.240 nan 0.000 0.499 316 L N 2.893 123.995 121.223 -0.202 0.000 2.141 316 L HA -0.017 4.326 4.340 0.004 0.000 0.209 316 L C 2.594 179.249 176.870 -0.358 0.000 1.094 316 L CA 1.759 56.479 54.840 -0.201 0.000 0.763 316 L CB -0.883 41.134 42.059 -0.069 0.000 0.908 316 L HN 0.558 nan 8.230 nan 0.000 0.437 317 H N -0.705 117.988 119.070 -0.628 0.000 2.492 317 H HA -0.183 4.375 4.556 0.004 0.000 0.296 317 H C 1.882 176.899 175.328 -0.518 0.000 1.095 317 H CA 1.684 57.061 56.048 -1.119 0.000 1.281 317 H CB -0.776 28.297 29.762 -1.148 0.000 1.374 317 H HN 0.457 nan 8.280 nan 0.000 0.545 318 L N 0.643 121.309 121.223 -0.927 0.000 2.131 318 L HA -0.120 4.222 4.340 0.004 0.000 0.210 318 L C 1.855 178.547 176.870 -0.297 0.000 1.092 318 L CA 1.086 55.592 54.840 -0.557 0.000 0.759 318 L CB -0.327 41.410 42.059 -0.537 0.000 0.903 318 L HN 0.080 nan 8.230 nan 0.000 0.435 319 K N 0.194 120.444 120.400 -0.250 0.000 2.591 319 K HA 0.103 4.425 4.320 0.004 0.000 0.197 319 K C 0.525 177.082 176.600 -0.071 0.000 1.026 319 K CA 0.112 56.321 56.287 -0.130 0.000 1.127 319 K CB -0.050 32.395 32.500 -0.092 0.000 0.871 319 K HN 0.034 nan 8.250 nan 0.000 0.507 320 S N 0.899 116.544 115.700 -0.091 0.000 2.457 320 S HA 0.185 4.658 4.470 0.004 0.000 0.289 320 S C 1.120 175.720 174.600 0.001 0.000 1.163 320 S CA -0.456 57.741 58.200 -0.006 0.000 1.078 320 S CB 0.785 63.988 63.200 0.004 0.000 0.987 320 S HN 0.422 nan 8.310 nan 0.000 0.482 321 T N 4.198 118.766 114.554 0.022 0.000 2.980 321 T HA 0.284 4.636 4.350 0.004 0.000 0.239 321 T C 0.996 175.711 174.700 0.024 0.000 1.011 321 T CA -0.065 62.044 62.100 0.015 0.000 1.171 321 T CB -0.606 68.271 68.868 0.014 0.000 0.873 321 T HN 0.497 nan 8.240 nan 0.000 0.431 322 L N 1.652 122.894 121.223 0.032 0.000 2.473 322 L HA 0.285 4.628 4.340 0.004 0.000 0.265 322 L C 0.591 177.485 176.870 0.040 0.000 1.243 322 L CA -0.201 54.658 54.840 0.031 0.000 0.822 322 L CB 0.076 42.151 42.059 0.025 0.000 1.101 322 L HN 0.306 nan 8.230 nan 0.000 0.507 323 E N -0.795 119.426 120.200 0.036 0.000 2.250 323 E HA 0.168 4.520 4.350 0.004 0.000 0.269 323 E C 0.362 176.989 176.600 0.045 0.000 1.018 323 E CA 0.021 56.445 56.400 0.040 0.000 0.873 323 E CB 1.516 31.236 29.700 0.033 0.000 1.134 323 E HN 0.728 nan 8.360 nan 0.000 0.403 324 T N -1.741 112.843 114.554 0.051 0.000 3.040 324 T HA 0.242 4.595 4.350 0.004 0.000 0.252 324 T C 1.350 176.079 174.700 0.049 0.000 1.064 324 T CA 0.502 62.634 62.100 0.054 0.000 1.110 324 T CB 0.301 69.208 68.868 0.065 0.000 0.921 324 T HN 0.755 nan 8.240 nan 0.000 0.480 325 G N 0.449 109.276 108.800 0.045 0.000 2.284 325 G HA2 -0.218 3.744 3.960 0.004 0.000 0.216 325 G HA3 -0.218 3.744 3.960 0.004 0.000 0.216 325 G C 0.331 175.257 174.900 0.045 0.000 1.009 325 G CA -0.265 44.862 45.100 0.045 0.000 0.625 325 G HN 0.743 nan 8.290 nan 0.000 0.501 326 C N 2.122 121.449 119.300 0.046 0.000 2.595 326 C HA 0.785 5.247 4.460 0.004 0.000 0.384 326 C C 1.190 176.206 174.990 0.042 0.000 1.289 326 C CA 0.714 59.757 59.018 0.042 0.000 2.372 326 C CB 0.728 28.491 27.740 0.038 0.000 2.593 326 C HN 1.000 nan 8.230 nan 0.000 0.639 327 T N -1.197 113.384 114.554 0.045 0.000 2.742 327 T HA 0.394 4.746 4.350 0.004 0.000 0.282 327 T C 0.371 175.081 174.700 0.017 0.000 1.025 327 T CA -0.498 61.633 62.100 0.050 0.000 1.020 327 T CB 0.949 69.873 68.868 0.095 0.000 1.317 327 T HN 0.515 nan 8.240 nan 0.000 0.538 328 E N -0.439 119.749 120.200 -0.020 0.000 2.333 328 E HA 0.013 4.365 4.350 0.004 0.000 0.198 328 E C 1.114 177.536 176.600 -0.296 0.000 1.007 328 E CA 1.259 57.560 56.400 -0.166 0.000 0.845 328 E CB -0.330 29.225 29.700 -0.242 0.000 0.766 328 E HN 0.758 nan 8.360 nan 0.000 0.507 329 H N -1.420 117.654 119.070 0.006 0.000 2.750 329 H HA 0.439 4.997 4.556 0.004 0.000 0.263 329 H C -0.115 175.216 175.328 0.005 0.000 0.964 329 H CA -0.051 55.999 56.048 0.005 0.000 1.205 329 H CB 1.245 31.010 29.762 0.005 0.000 1.454 329 H HN -0.001 nan 8.280 nan 0.000 0.503 330 I N 0.263 120.892 120.570 0.099 0.000 2.692 330 I HA 0.254 4.426 4.170 0.004 0.000 0.293 330 I C -1.384 174.757 176.117 0.039 0.000 1.200 330 I CA -1.034 60.304 61.300 0.063 0.000 1.036 330 I CB 1.668 39.708 38.000 0.066 0.000 1.258 330 I HN 0.104 nan 8.210 nan 0.000 0.421 331 C N 7.881 127.198 119.300 0.028 0.000 2.281 331 C HA 0.529 4.991 4.460 0.004 0.000 0.325 331 C C 0.785 175.795 174.990 0.034 0.000 1.282 331 C CA -0.571 58.462 59.018 0.024 0.000 1.640 331 C CB 0.539 28.284 27.740 0.008 0.000 2.288 331 C HN 0.817 nan 8.230 nan 0.000 0.507 332 M N 4.865 124.491 119.600 0.043 0.000 2.560 332 M HA 0.188 4.671 4.480 0.004 0.000 0.297 332 M C 1.775 178.116 176.300 0.069 0.000 1.201 332 M CA 0.122 55.454 55.300 0.053 0.000 0.973 332 M CB -0.257 32.374 32.600 0.053 0.000 1.401 332 M HN 1.006 nan 8.290 nan 0.000 0.497 333 G N 1.316 110.156 108.800 0.067 0.000 2.501 333 G HA2 -0.187 3.775 3.960 0.004 0.000 0.220 333 G HA3 -0.187 3.775 3.960 0.004 0.000 0.220 333 G C 1.363 176.346 174.900 0.138 0.000 1.114 333 G CA 1.370 46.527 45.100 0.094 0.000 0.757 333 G HN 0.588 nan 8.290 nan 0.000 0.559 334 S N -0.518 115.253 115.700 0.118 0.000 2.578 334 S HA 0.389 4.861 4.470 0.004 0.000 0.231 334 S C 0.523 175.206 174.600 0.139 0.000 0.994 334 S CA -0.664 57.621 58.200 0.143 0.000 0.956 334 S CB 0.246 63.504 63.200 0.098 0.000 0.870 334 S HN -0.007 nan 8.310 nan 0.000 0.494 335 I N 2.773 123.416 120.570 0.122 0.000 2.496 335 I HA 0.207 4.379 4.170 0.004 0.000 0.285 335 I C 1.688 177.893 176.117 0.147 0.000 1.080 335 I CA -0.043 61.321 61.300 0.107 0.000 1.404 335 I CB 0.260 38.306 38.000 0.077 0.000 1.403 335 I HN 0.293 nan 8.210 nan 0.000 0.539 336 M N 5.349 125.035 119.600 0.143 0.000 2.132 336 M HA -0.049 4.433 4.480 0.004 0.000 0.263 336 M C 0.510 176.861 176.300 0.084 0.000 1.065 336 M CA 1.723 57.133 55.300 0.184 0.000 1.122 336 M CB -0.039 32.648 32.600 0.145 0.000 1.365 336 M HN 0.369 nan 8.290 nan 0.000 0.411 337 L N 1.304 122.551 121.223 0.039 0.000 2.433 337 L HA 0.333 4.675 4.340 0.004 0.000 0.256 337 L C -2.083 174.816 176.870 0.048 0.000 1.063 337 L CA -1.647 53.211 54.840 0.029 0.000 0.922 337 L CB 0.889 42.936 42.059 -0.021 0.000 1.238 337 L HN 0.018 nan 8.230 nan 0.000 0.466 349 A N 4.681 127.500 122.820 -0.002 0.000 2.312 349 A HA 0.932 5.254 4.320 0.004 0.000 0.326 349 A C 0.245 177.839 177.584 0.017 0.000 1.172 349 A CA -0.127 51.913 52.037 0.006 0.000 0.821 349 A CB 1.313 20.314 19.000 0.002 0.000 1.166 349 A HN 1.105 nan 8.150 nan 0.000 0.493 350 T N 1.346 115.914 114.554 0.024 0.000 2.934 350 T HA 0.271 4.623 4.350 0.004 0.000 0.283 350 T C 1.191 175.917 174.700 0.043 0.000 1.005 350 T CA -0.680 61.437 62.100 0.029 0.000 1.041 350 T CB 1.314 70.196 68.868 0.023 0.000 1.042 350 T HN 0.666 nan 8.240 nan 0.000 0.505 351 K N 0.894 121.320 120.400 0.044 0.000 2.089 351 K HA -0.244 4.079 4.320 0.004 0.000 0.210 351 K C 1.906 178.544 176.600 0.063 0.000 1.048 351 K CA 1.706 58.026 56.287 0.056 0.000 0.926 351 K CB -0.173 32.347 32.500 0.034 0.000 0.714 351 K HN 0.609 nan 8.250 nan 0.000 0.448 352 D N 1.458 121.885 120.400 0.045 0.000 2.269 352 D HA -0.244 4.398 4.640 0.004 0.000 0.191 352 D C 1.917 178.252 176.300 0.058 0.000 1.007 352 D CA 2.130 56.157 54.000 0.044 0.000 0.855 352 D CB 0.018 40.836 40.800 0.030 0.000 0.979 352 D HN 0.464 nan 8.370 nan 0.000 0.452 353 Q N -0.492 119.338 119.800 0.050 0.000 2.389 353 Q HA -0.039 4.304 4.340 0.004 0.000 0.204 353 Q C 2.316 178.353 176.000 0.062 0.000 0.944 353 Q CA 0.225 56.056 55.803 0.048 0.000 0.908 353 Q CB -0.057 28.700 28.738 0.033 0.000 1.002 353 Q HN 0.245 nan 8.270 nan 0.000 0.493 354 L N 0.242 121.516 121.223 0.085 0.000 2.044 354 L HA -0.009 4.334 4.340 0.004 0.000 0.205 354 L C 2.071 179.014 176.870 0.122 0.000 1.075 354 L CA 1.415 56.322 54.840 0.111 0.000 0.747 354 L CB -0.580 41.562 42.059 0.138 0.000 0.903 354 L HN 0.138 nan 8.230 nan 0.000 0.435 355 F N 1.387 121.336 119.950 -0.003 0.000 2.126 355 F HA -0.103 4.427 4.527 0.004 0.000 0.299 355 F C -0.573 175.217 175.800 -0.016 0.000 1.096 355 F CA 1.398 59.375 58.000 -0.039 0.000 1.255 355 F CB -1.599 37.370 39.000 -0.052 0.000 0.997 355 F HN 0.163 nan 8.300 nan 0.000 0.479 356 P HA -0.196 nan 4.420 nan 0.000 0.215 356 P C 2.187 179.411 177.300 -0.126 0.000 1.153 356 P CA 1.748 64.779 63.100 -0.115 0.000 0.853 356 P CB -0.240 31.458 31.700 -0.003 0.000 0.788 357 L N -0.854 120.336 121.223 -0.055 0.000 2.046 357 L HA -0.161 4.182 4.340 0.004 0.000 0.208 357 L C 2.672 179.547 176.870 0.009 0.000 1.077 357 L CA 1.657 56.495 54.840 -0.003 0.000 0.747 357 L CB -1.262 40.814 42.059 0.029 0.000 0.896 357 L HN -0.054 nan 8.230 nan 0.000 0.432 358 A N 0.286 123.058 122.820 -0.080 0.000 1.877 358 A HA -0.261 4.061 4.320 0.004 0.000 0.216 358 A C 2.386 179.862 177.584 -0.180 0.000 1.186 358 A CA 2.036 54.010 52.037 -0.105 0.000 0.620 358 A CB -0.481 18.252 19.000 -0.445 0.000 0.822 358 A HN 0.332 nan 8.150 nan 0.000 0.443 359 K N 0.361 120.460 120.400 -0.500 0.000 2.001 359 K HA -0.280 4.042 4.320 0.004 0.000 0.214 359 K C 1.993 178.529 176.600 -0.106 0.000 1.050 359 K CA 2.156 58.197 56.287 -0.412 0.000 0.934 359 K CB -0.319 31.835 32.500 -0.576 0.000 0.718 359 K HN 0.692 nan 8.250 nan 0.000 0.443 360 E N 0.007 120.178 120.200 -0.047 0.000 2.097 360 E HA -0.249 4.103 4.350 0.004 0.000 0.196 360 E C 1.988 178.645 176.600 0.095 0.000 1.000 360 E CA 1.565 57.988 56.400 0.038 0.000 0.804 360 E CB -0.762 28.963 29.700 0.043 0.000 0.740 360 E HN 0.413 nan 8.360 nan 0.000 0.454 361 F N 1.854 121.811 119.950 0.012 0.000 2.095 361 F HA -0.087 4.442 4.527 0.004 0.000 0.298 361 F C 1.878 177.727 175.800 0.081 0.000 1.104 361 F CA 1.493 59.529 58.000 0.060 0.000 1.232 361 F CB -0.148 38.899 39.000 0.079 0.000 0.987 361 F HN -0.054 nan 8.300 nan 0.000 0.475 362 L N -0.177 120.948 121.223 -0.163 0.000 2.156 362 L HA -0.154 4.188 4.340 0.004 0.000 0.208 362 L C 2.070 178.914 176.870 -0.044 0.000 1.095 362 L CA 1.002 55.757 54.840 -0.143 0.000 0.770 362 L CB -0.860 41.255 42.059 0.092 0.000 0.914 362 L HN 0.058 nan 8.230 nan 0.000 0.439 363 D N -0.023 120.401 120.400 0.040 0.000 2.117 363 D HA -0.202 4.440 4.640 0.004 0.000 0.197 363 D C 2.249 178.580 176.300 0.052 0.000 0.987 363 D CA 1.098 55.196 54.000 0.164 0.000 0.829 363 D CB -0.084 40.903 40.800 0.312 0.000 0.961 363 D HN 0.331 nan 8.370 nan 0.000 0.460 364 Q N -0.818 118.941 119.800 -0.067 0.000 2.030 364 Q HA -0.209 4.134 4.340 0.004 0.000 0.204 364 Q C 2.139 177.932 176.000 -0.346 0.000 0.986 364 Q CA 1.276 57.004 55.803 -0.126 0.000 0.843 364 Q CB -0.245 28.456 28.738 -0.061 0.000 0.904 364 Q HN 0.367 nan 8.270 nan 0.000 0.420 365 Y N -0.175 119.644 120.300 -0.802 0.000 2.128 365 Y HA -0.317 4.235 4.550 0.004 0.000 0.284 365 Y C 1.714 177.139 175.900 -0.792 0.000 1.154 365 Y CA 1.849 59.215 58.100 -1.224 0.000 1.149 365 Y CB -0.513 37.155 38.460 -1.319 0.000 0.976 365 Y HN 0.159 nan 8.280 nan 0.000 0.505 366 Y N -0.460 119.422 120.300 -0.695 0.000 2.314 366 Y HA -0.169 4.383 4.550 0.004 0.000 0.293 366 Y C 2.780 178.439 175.900 -0.401 0.000 1.129 366 Y CA 1.540 59.229 58.100 -0.686 0.000 1.201 366 Y CB -0.507 37.396 38.460 -0.928 0.000 0.999 366 Y HN 0.084 nan 8.280 nan 0.000 0.541 367 S N -0.458 115.194 115.700 -0.080 0.000 2.356 367 S HA -0.242 4.230 4.470 0.004 0.000 0.223 367 S C 2.293 176.801 174.600 -0.152 0.000 1.032 367 S CA 1.574 59.747 58.200 -0.046 0.000 1.005 367 S CB -0.669 62.490 63.200 -0.068 0.000 0.867 367 S HN 0.653 nan 8.310 nan 0.000 0.449 368 S N 2.410 117.957 115.700 -0.254 0.000 2.399 368 S HA -0.080 4.392 4.470 0.004 0.000 0.231 368 S C 1.701 176.164 174.600 -0.228 0.000 1.022 368 S CA 1.198 59.289 58.200 -0.182 0.000 0.983 368 S CB -0.860 62.286 63.200 -0.090 0.000 0.803 368 S HN 0.735 nan 8.310 nan 0.000 0.480 369 I N -2.197 118.118 120.570 -0.425 0.000 3.812 369 I HA 0.374 4.547 4.170 0.004 0.000 0.320 369 I C 0.058 176.058 176.117 -0.196 0.000 1.276 369 I CA -0.414 60.673 61.300 -0.355 0.000 1.164 369 I CB -0.563 37.085 38.000 -0.587 0.000 1.009 369 I HN 0.037 nan 8.210 nan 0.000 0.431 370 K N 1.672 121.990 120.400 -0.136 0.000 3.125 370 K HA -0.135 4.187 4.320 0.004 0.000 0.268 370 K C -0.089 176.507 176.600 -0.007 0.000 1.078 370 K CA 0.314 56.572 56.287 -0.048 0.000 0.775 370 K CB -1.137 31.341 32.500 -0.037 0.000 1.253 370 K HN 0.464 nan 8.250 nan 0.000 0.486 371 R N 0.140 120.648 120.500 0.012 0.000 2.642 371 R HA 0.147 4.489 4.340 0.004 0.000 0.435 371 R C -0.341 176.040 176.300 0.135 0.000 1.046 371 R CA -0.390 55.763 56.100 0.087 0.000 1.103 371 R CB -0.002 30.383 30.300 0.141 0.000 1.425 371 R HN 0.188 nan 8.270 nan 0.000 0.586 372 F N 1.301 121.253 119.950 0.004 0.000 2.541 372 F HA 0.279 4.808 4.527 0.004 0.000 0.378 372 F C 1.366 177.257 175.800 0.151 0.000 1.068 372 F CA 1.703 59.742 58.000 0.066 0.000 1.199 372 F CB 0.632 39.640 39.000 0.013 0.000 1.091 372 F HN 0.528 nan 8.300 nan 0.000 0.555 373 G N 2.972 111.696 108.800 -0.127 0.000 2.194 373 G HA2 -0.269 3.693 3.960 0.004 0.000 0.236 373 G HA3 -0.269 3.693 3.960 0.004 0.000 0.236 373 G C 0.261 175.086 174.900 -0.125 0.000 0.987 373 G CA 0.094 45.067 45.100 -0.212 0.000 0.635 373 G HN 1.136 nan 8.290 nan 0.000 0.520 374 S N -0.010 115.659 115.700 -0.051 0.000 2.584 374 S HA 0.445 4.917 4.470 0.004 0.000 0.270 374 S C 1.368 175.908 174.600 -0.100 0.000 1.346 374 S CA 0.727 58.903 58.200 -0.041 0.000 1.018 374 S CB 1.819 65.026 63.200 0.013 0.000 0.899 374 S HN 0.498 nan 8.310 nan 0.000 0.542 375 K N 1.451 121.808 120.400 -0.072 0.000 2.077 375 K HA -0.255 4.067 4.320 0.004 0.000 0.213 375 K C 2.315 178.862 176.600 -0.088 0.000 1.051 375 K CA 1.771 58.011 56.287 -0.079 0.000 0.929 375 K CB -0.942 31.532 32.500 -0.043 0.000 0.715 375 K HN 0.819 nan 8.250 nan 0.000 0.451 376 A N 0.242 123.034 122.820 -0.046 0.000 1.908 376 A HA -0.248 4.074 4.320 0.004 0.000 0.218 376 A C 2.013 179.476 177.584 -0.203 0.000 1.181 376 A CA 1.915 53.943 52.037 -0.016 0.000 0.627 376 A CB -0.947 18.126 19.000 0.122 0.000 0.818 376 A HN 0.635 nan 8.150 nan 0.000 0.445 377 H N -1.264 117.437 119.070 -0.616 0.000 2.290 377 H HA -0.160 4.398 4.556 0.004 0.000 0.298 377 H C 2.096 177.057 175.328 -0.612 0.000 1.087 377 H CA 1.682 57.041 56.048 -1.148 0.000 1.291 377 H CB -0.065 29.133 29.762 -0.940 0.000 1.369 377 H HN 0.337 nan 8.280 nan 0.000 0.492 378 M N 0.776 120.135 119.600 -0.401 0.000 2.117 378 M HA -0.147 4.335 4.480 0.004 0.000 0.262 378 M C 1.684 177.866 176.300 -0.198 0.000 1.065 378 M CA 1.173 56.264 55.300 -0.349 0.000 1.114 378 M CB -0.815 31.621 32.600 -0.273 0.000 1.361 378 M HN 0.328 nan 8.290 nan 0.000 0.408 379 D N -0.276 120.041 120.400 -0.140 0.000 2.178 379 D HA -0.148 4.494 4.640 0.004 0.000 0.201 379 D C 2.116 178.391 176.300 -0.042 0.000 0.980 379 D CA 1.000 54.956 54.000 -0.073 0.000 0.842 379 D CB -0.255 40.520 40.800 -0.041 0.000 0.948 379 D HN 0.176 nan 8.370 nan 0.000 0.472 380 R N 0.692 121.164 120.500 -0.047 0.000 2.062 380 R HA 0.024 4.367 4.340 0.004 0.000 0.229 380 R C 2.271 178.594 176.300 0.037 0.000 1.128 380 R CA 0.859 56.978 56.100 0.031 0.000 0.960 380 R CB -0.819 29.546 30.300 0.109 0.000 0.855 380 R HN 0.141 nan 8.270 nan 0.000 0.432 381 L N 0.483 121.707 121.223 0.002 0.000 1.990 381 L HA -0.233 4.109 4.340 0.004 0.000 0.213 381 L C 2.616 179.550 176.870 0.106 0.000 1.072 381 L CA 2.196 57.084 54.840 0.080 0.000 0.755 381 L CB -0.685 41.375 42.059 0.002 0.000 0.889 381 L HN 0.408 nan 8.230 nan 0.000 0.432 382 E N 0.091 120.288 120.200 -0.005 0.000 2.038 382 E HA -0.311 4.042 4.350 0.004 0.000 0.195 382 E C 2.162 178.737 176.600 -0.042 0.000 1.000 382 E CA 1.681 58.050 56.400 -0.051 0.000 0.803 382 E CB -0.057 29.602 29.700 -0.068 0.000 0.750 382 E HN 0.441 nan 8.360 nan 0.000 0.448 383 E N -0.086 120.109 120.200 -0.009 0.000 2.118 383 E HA -0.196 4.156 4.350 0.004 0.000 0.195 383 E C 2.075 178.689 176.600 0.023 0.000 0.992 383 E CA 1.364 57.770 56.400 0.009 0.000 0.804 383 E CB 0.143 29.863 29.700 0.033 0.000 0.741 383 E HN 0.152 nan 8.360 nan 0.000 0.458 384 V N 1.555 121.493 119.914 0.041 0.000 2.323 384 V HA -0.252 3.870 4.120 0.004 0.000 0.244 384 V C 2.385 178.485 176.094 0.010 0.000 1.041 384 V CA 1.973 64.278 62.300 0.008 0.000 1.025 384 V CB -0.825 30.933 31.823 -0.109 0.000 0.656 384 V HN 0.428 nan 8.190 nan 0.000 0.451 385 N N 0.049 118.741 118.700 -0.012 0.000 2.061 385 N HA -0.263 4.479 4.740 0.004 0.000 0.193 385 N C 1.952 177.319 175.510 -0.238 0.000 1.030 385 N CA 1.610 54.408 53.050 -0.420 0.000 0.856 385 N CB -0.031 37.937 38.487 -0.865 0.000 1.023 385 N HN 0.470 nan 8.380 nan 0.000 0.424 386 K N 0.624 120.939 120.400 -0.141 0.000 2.057 386 K HA -0.156 4.166 4.320 0.004 0.000 0.206 386 K C 1.944 178.523 176.600 -0.035 0.000 1.050 386 K CA 1.003 57.239 56.287 -0.086 0.000 0.935 386 K CB -0.111 32.353 32.500 -0.059 0.000 0.715 386 K HN 0.320 nan 8.250 nan 0.000 0.439 387 E N 0.992 121.193 120.200 0.002 0.000 2.106 387 E HA -0.152 4.200 4.350 0.004 0.000 0.192 387 E C 1.934 178.570 176.600 0.061 0.000 0.984 387 E CA 0.720 57.149 56.400 0.049 0.000 0.806 387 E CB 0.072 29.833 29.700 0.103 0.000 0.750 387 E HN 0.232 nan 8.360 nan 0.000 0.458 388 I N 1.648 122.251 120.570 0.054 0.000 2.163 388 I HA -0.283 3.890 4.170 0.004 0.000 0.240 388 I C 2.652 178.782 176.117 0.022 0.000 1.081 388 I CA 1.641 62.983 61.300 0.069 0.000 1.353 388 I CB -0.532 37.522 38.000 0.089 0.000 1.054 388 I HN 0.261 nan 8.210 nan 0.000 0.407 389 E N 0.541 120.724 120.200 -0.027 0.000 2.118 389 E HA -0.271 4.081 4.350 0.004 0.000 0.195 389 E C 2.149 178.740 176.600 -0.015 0.000 0.992 389 E CA 1.881 58.260 56.400 -0.035 0.000 0.804 389 E CB -0.308 29.349 29.700 -0.071 0.000 0.741 389 E HN 0.379 nan 8.360 nan 0.000 0.458 390 S N 0.202 115.898 115.700 -0.008 0.000 2.371 390 S HA -0.083 4.389 4.470 0.004 0.000 0.221 390 S C 2.144 176.750 174.600 0.010 0.000 1.036 390 S CA 1.607 59.806 58.200 -0.001 0.000 0.965 390 S CB -0.244 62.956 63.200 0.001 0.000 0.845 390 S HN 0.566 nan 8.310 nan 0.000 0.475 391 T N -3.353 111.215 114.554 0.023 0.000 3.010 391 T HA 0.385 4.737 4.350 0.004 0.000 0.257 391 T C 0.803 175.520 174.700 0.028 0.000 1.020 391 T CA 0.877 62.992 62.100 0.025 0.000 0.938 391 T CB 0.087 68.976 68.868 0.034 0.000 1.049 391 T HN 0.286 nan 8.240 nan 0.000 0.522 392 S N -0.524 115.198 115.700 0.037 0.000 2.765 392 S HA -0.139 4.333 4.470 0.004 0.000 0.266 392 S C 0.273 174.912 174.600 0.065 0.000 1.302 392 S CA 1.414 59.638 58.200 0.041 0.000 1.274 392 S CB -1.769 61.445 63.200 0.022 0.000 1.559 392 S HN 1.026 nan 8.310 nan 0.000 0.658 393 T N -0.993 113.617 114.554 0.092 0.000 2.626 393 T HA 0.721 5.074 4.350 0.004 0.000 0.299 393 T C -1.917 172.934 174.700 0.253 0.000 1.181 393 T CA 0.066 62.242 62.100 0.126 0.000 1.053 393 T CB 1.458 70.333 68.868 0.012 0.000 1.566 393 T HN 0.699 nan 8.240 nan 0.000 0.486 394 Y N -0.716 119.589 120.300 0.008 0.000 2.725 394 Y HA 0.812 5.364 4.550 0.004 0.000 0.333 394 Y C -1.500 174.412 175.900 0.020 0.000 1.242 394 Y CA -1.277 56.840 58.100 0.028 0.000 1.059 394 Y CB 1.002 39.501 38.460 0.064 0.000 1.306 394 Y HN 0.364 nan 8.280 nan 0.000 0.454 395 Q N 2.140 121.964 119.800 0.040 0.000 2.312 395 Q HA 0.474 4.816 4.340 0.004 0.000 0.263 395 Q C -1.001 175.022 176.000 0.038 0.000 0.995 395 Q CA -0.770 55.009 55.803 -0.041 0.000 0.853 395 Q CB 2.780 31.536 28.738 0.029 0.000 1.300 395 Q HN 0.783 nan 8.270 nan 0.000 0.448 396 L N 2.383 123.591 121.223 -0.025 0.000 2.397 396 L HA 0.209 4.551 4.340 0.004 0.000 0.271 396 L C 0.811 177.711 176.870 0.050 0.000 1.148 396 L CA -0.481 54.396 54.840 0.062 0.000 0.825 396 L CB 0.378 42.453 42.059 0.028 0.000 1.117 396 L HN 0.216 nan 8.230 nan 0.000 0.456 397 K N 1.647 122.078 120.400 0.051 0.000 2.230 397 K HA 0.003 4.325 4.320 0.004 0.000 0.253 397 K C 0.574 177.158 176.600 -0.027 0.000 1.008 397 K CA -0.220 56.073 56.287 0.010 0.000 0.910 397 K CB 0.475 32.971 32.500 -0.006 0.000 0.994 397 K HN 0.460 nan 8.250 nan 0.000 0.495 398 D N 0.632 121.017 120.400 -0.026 0.000 2.123 398 D HA -0.144 4.498 4.640 0.004 0.000 0.196 398 D C 1.643 177.917 176.300 -0.042 0.000 0.992 398 D CA 2.021 55.998 54.000 -0.039 0.000 0.833 398 D CB -0.299 40.485 40.800 -0.027 0.000 0.954 398 D HN 0.711 nan 8.370 nan 0.000 0.455 399 T N -0.833 113.695 114.554 -0.042 0.000 2.788 399 T HA -0.123 4.229 4.350 0.004 0.000 0.268 399 T C 1.812 176.445 174.700 -0.111 0.000 1.044 399 T CA 1.072 63.158 62.100 -0.024 0.000 1.139 399 T CB -0.334 68.545 68.868 0.017 0.000 0.867 399 T HN 0.209 nan 8.240 nan 0.000 0.454 400 E N 0.729 120.762 120.200 -0.278 0.000 2.152 400 E HA 0.084 4.436 4.350 0.004 0.000 0.192 400 E C 2.032 178.682 176.600 0.083 0.000 0.983 400 E CA 0.583 56.807 56.400 -0.293 0.000 0.818 400 E CB -0.241 29.334 29.700 -0.209 0.000 0.758 400 E HN 0.322 nan 8.360 nan 0.000 0.467 401 L N 0.865 122.083 121.223 -0.010 0.000 2.093 401 L HA -0.128 4.215 4.340 0.004 0.000 0.208 401 L C 1.938 178.786 176.870 -0.037 0.000 1.085 401 L CA 1.407 56.201 54.840 -0.076 0.000 0.755 401 L CB -0.062 41.900 42.059 -0.162 0.000 0.904 401 L HN 0.091 nan 8.230 nan 0.000 0.435 402 I N -1.763 118.815 120.570 0.014 0.000 2.163 402 I HA -0.324 3.848 4.170 0.004 0.000 0.240 402 I C 2.352 178.570 176.117 0.168 0.000 1.081 402 I CA 1.712 63.039 61.300 0.045 0.000 1.353 402 I CB -0.587 37.434 38.000 0.036 0.000 1.054 402 I HN 0.306 nan 8.210 nan 0.000 0.407 403 Y N 1.824 122.215 120.300 0.151 0.000 2.081 403 Y HA -0.289 4.263 4.550 0.004 0.000 0.280 403 Y C 2.442 178.545 175.900 0.338 0.000 1.163 403 Y CA 1.883 60.163 58.100 0.300 0.000 1.135 403 Y CB -0.897 37.748 38.460 0.309 0.000 0.970 403 Y HN 0.120 nan 8.280 nan 0.000 0.498 404 G N -0.283 108.750 108.800 0.389 0.000 2.446 404 G HA2 -0.317 3.645 3.960 0.004 0.000 0.217 404 G HA3 -0.317 3.645 3.960 0.004 0.000 0.217 404 G C 1.788 176.668 174.900 -0.033 0.000 1.168 404 G CA 1.230 46.434 45.100 0.173 0.000 0.771 404 G HN 0.655 nan 8.290 nan 0.000 0.551 405 A N 0.533 123.321 122.820 -0.053 0.000 1.930 405 A HA 0.043 4.366 4.320 0.004 0.000 0.217 405 A C 2.309 179.915 177.584 0.037 0.000 1.175 405 A CA 1.914 53.899 52.037 -0.087 0.000 0.627 405 A CB -0.319 18.639 19.000 -0.070 0.000 0.815 405 A HN 0.380 nan 8.150 nan 0.000 0.443 406 K N -1.320 119.149 120.400 0.114 0.000 2.057 406 K HA -0.159 4.163 4.320 0.004 0.000 0.207 406 K C 1.919 178.543 176.600 0.040 0.000 1.049 406 K CA 1.727 58.145 56.287 0.219 0.000 0.931 406 K CB -0.284 32.382 32.500 0.277 0.000 0.714 406 K HN 0.641 nan 8.250 nan 0.000 0.440 407 H N -0.184 118.787 119.070 -0.165 0.000 2.462 407 H HA 0.048 4.606 4.556 0.004 0.000 0.292 407 H C 1.848 177.035 175.328 -0.236 0.000 1.049 407 H CA 1.114 56.967 56.048 -0.325 0.000 1.334 407 H CB -0.037 29.438 29.762 -0.477 0.000 1.404 407 H HN 0.243 nan 8.280 nan 0.000 0.544 408 A N 0.370 123.092 122.820 -0.162 0.000 1.933 408 A HA -0.204 4.118 4.320 0.004 0.000 0.218 408 A C 2.025 179.576 177.584 -0.055 0.000 1.175 408 A CA 1.501 53.332 52.037 -0.343 0.000 0.628 408 A CB -0.860 17.581 19.000 -0.932 0.000 0.814 408 A HN 0.613 nan 8.150 nan 0.000 0.444 409 W N 0.748 121.998 121.300 -0.083 0.000 2.407 409 W HA -0.059 4.603 4.660 0.004 0.000 0.305 409 W C 2.285 178.759 176.519 -0.076 0.000 1.196 409 W CA 1.298 58.662 57.345 0.031 0.000 1.311 409 W CB -0.751 28.734 29.460 0.043 0.000 1.135 409 W HN 0.336 nan 8.180 nan 0.000 0.514 410 R N 0.333 120.743 120.500 -0.150 0.000 2.133 410 R HA -0.213 4.129 4.340 0.004 0.000 0.247 410 R C 1.415 177.532 176.300 -0.305 0.000 1.151 410 R CA 1.906 57.684 56.100 -0.536 0.000 0.971 410 R CB -0.532 29.051 30.300 -1.195 0.000 0.866 410 R HN 0.114 nan 8.270 nan 0.000 0.447 411 N N -0.084 118.504 118.700 -0.187 0.000 2.398 411 N HA 0.036 4.778 4.740 0.004 0.000 0.188 411 N C -0.579 174.891 175.510 -0.066 0.000 1.122 411 N CA 0.515 53.487 53.050 -0.130 0.000 0.866 411 N CB 0.765 39.186 38.487 -0.111 0.000 0.970 411 N HN 0.150 nan 8.380 nan 0.000 0.462 412 A N 0.975 123.806 122.820 0.018 0.000 2.544 412 A HA 0.205 4.527 4.320 0.004 0.000 0.301 412 A C 1.415 179.007 177.584 0.013 0.000 1.368 412 A CA -0.318 51.748 52.037 0.048 0.000 1.045 412 A CB -0.157 18.941 19.000 0.163 0.000 1.129 412 A HN 0.253 nan 8.150 nan 0.000 0.540 413 S N 2.726 118.392 115.700 -0.055 0.000 2.447 413 S HA -0.158 4.315 4.470 0.004 0.000 0.233 413 S C 1.473 176.052 174.600 -0.035 0.000 1.006 413 S CA 1.012 59.181 58.200 -0.051 0.000 0.957 413 S CB -0.231 62.904 63.200 -0.109 0.000 0.773 413 S HN 0.753 nan 8.310 nan 0.000 0.507 414 R N -0.215 120.234 120.500 -0.086 0.000 2.313 414 R HA 0.245 4.587 4.340 0.004 0.000 0.199 414 R C 0.276 176.604 176.300 0.045 0.000 0.958 414 R CA 0.093 56.161 56.100 -0.053 0.000 1.047 414 R CB -0.325 29.768 30.300 -0.345 0.000 0.955 414 R HN 0.436 nan 8.270 nan 0.000 0.481 415 C N 0.388 119.708 119.300 0.035 0.000 2.285 415 C HA 0.246 4.709 4.460 0.004 0.000 0.335 415 C C 1.812 176.801 174.990 -0.001 0.000 1.267 415 C CA -0.692 58.375 59.018 0.082 0.000 1.762 415 C CB 0.678 28.544 27.740 0.210 0.000 2.365 415 C HN 0.270 nan 8.230 nan 0.000 0.527 416 V N 5.957 125.829 119.914 -0.069 0.000 3.406 416 V HA 0.209 4.331 4.120 0.004 0.000 0.263 416 V C 1.850 178.002 176.094 0.096 0.000 1.172 416 V CA 1.985 64.159 62.300 -0.211 0.000 1.140 416 V CB -0.069 31.628 31.823 -0.209 0.000 0.784 416 V HN 1.085 nan 8.190 nan 0.000 0.467 417 G N -0.609 108.278 108.800 0.144 0.000 3.262 417 G HA2 -0.000 3.962 3.960 0.004 0.000 0.228 417 G HA3 -0.000 3.962 3.960 0.004 0.000 0.228 417 G C 1.322 176.294 174.900 0.120 0.000 1.197 417 G CA -0.267 44.931 45.100 0.162 0.000 0.819 417 G HN 0.440 nan 8.290 nan 0.000 0.531 418 R N -0.278 120.238 120.500 0.027 0.000 2.280 418 R HA 0.146 4.488 4.340 0.004 0.000 0.207 418 R C 2.124 177.929 176.300 -0.825 0.000 1.043 418 R CA 0.056 55.901 56.100 -0.425 0.000 1.006 418 R CB -0.201 29.978 30.300 -0.202 0.000 0.885 418 R HN 0.445 nan 8.270 nan 0.000 0.467 419 I N 1.240 121.404 120.570 -0.675 0.000 2.300 419 I HA -0.337 3.835 4.170 0.004 0.000 0.252 419 I C 1.402 177.298 176.117 -0.369 0.000 1.119 419 I CA 1.535 62.535 61.300 -0.501 0.000 1.384 419 I CB 0.144 38.078 38.000 -0.110 0.000 1.062 419 I HN 0.224 nan 8.210 nan 0.000 0.426 420 Q N 0.420 119.981 119.800 -0.399 0.000 2.403 420 Q HA -0.109 4.233 4.340 0.004 0.000 0.203 420 Q C 1.622 177.153 176.000 -0.782 0.000 0.932 420 Q CA 0.575 56.157 55.803 -0.369 0.000 0.945 420 Q CB -0.215 28.484 28.738 -0.066 0.000 1.045 420 Q HN 0.817 nan 8.270 nan 0.000 0.511 421 W N 1.168 121.767 121.300 -1.170 0.000 2.325 421 W HA -0.218 4.444 4.660 0.004 0.000 0.299 421 W C 1.316 177.502 176.519 -0.555 0.000 1.215 421 W CA 1.538 58.029 57.345 -1.423 0.000 1.244 421 W CB -1.167 27.646 29.460 -1.079 0.000 1.140 421 W HN 0.160 nan 8.180 nan 0.000 0.523 422 S N 0.634 115.528 115.700 -1.343 0.000 2.527 422 S HA 0.043 4.515 4.470 0.004 0.000 0.222 422 S C 0.640 174.969 174.600 -0.451 0.000 0.985 422 S CA 0.218 57.730 58.200 -1.147 0.000 0.921 422 S CB -0.372 61.957 63.200 -1.451 0.000 0.772 422 S HN 0.216 nan 8.310 nan 0.000 0.529 423 K N 1.404 121.636 120.400 -0.280 0.000 2.300 423 K HA 0.557 4.879 4.320 0.004 0.000 0.264 423 K C -1.401 175.277 176.600 0.129 0.000 1.083 423 K CA -0.384 55.870 56.287 -0.056 0.000 0.958 423 K CB 1.087 33.584 32.500 -0.004 0.000 1.318 423 K HN 0.213 nan 8.250 nan 0.000 0.448 424 L N 2.133 123.420 121.223 0.105 0.000 2.505 424 L HA 0.264 4.606 4.340 0.004 0.000 0.266 424 L C -1.535 175.319 176.870 -0.027 0.000 0.954 424 L CA -0.519 54.413 54.840 0.152 0.000 0.852 424 L CB 2.039 44.262 42.059 0.273 0.000 1.282 424 L HN 0.363 nan 8.230 nan 0.000 0.403 425 Q N 3.123 122.850 119.800 -0.122 0.000 2.314 425 Q HA 0.554 4.896 4.340 0.004 0.000 0.257 425 Q C -1.508 174.137 176.000 -0.592 0.000 0.975 425 Q CA -0.108 55.450 55.803 -0.408 0.000 0.933 425 Q CB 1.255 29.670 28.738 -0.538 0.000 1.195 425 Q HN 0.535 nan 8.270 nan 0.000 0.426 426 V N 6.111 125.697 119.914 -0.546 0.000 2.370 426 V HA 0.396 4.518 4.120 0.004 0.000 0.279 426 V C -0.643 175.101 176.094 -0.584 0.000 1.029 426 V CA -0.499 61.535 62.300 -0.443 0.000 0.870 426 V CB 0.378 32.061 31.823 -0.233 0.000 0.984 426 V HN 0.621 nan 8.190 nan 0.000 0.451 427 F N 2.745 122.558 119.950 -0.228 0.000 2.385 427 F HA 0.375 4.905 4.527 0.004 0.000 0.360 427 F C 0.450 176.075 175.800 -0.293 0.000 1.122 427 F CA -1.106 56.755 58.000 -0.231 0.000 1.090 427 F CB 1.085 39.958 39.000 -0.212 0.000 1.150 427 F HN 0.420 nan 8.300 nan 0.000 0.472 428 D N 3.246 123.598 120.400 -0.080 0.000 2.393 428 D HA 0.371 5.013 4.640 0.004 0.000 0.232 428 D C 0.102 176.216 176.300 -0.310 0.000 1.192 428 D CA 0.035 53.914 54.000 -0.202 0.000 0.882 428 D CB 1.107 41.833 40.800 -0.123 0.000 1.038 428 D HN 0.605 nan 8.370 nan 0.000 0.499 429 A N 4.542 126.993 122.820 -0.615 0.000 2.708 429 A HA 0.173 4.495 4.320 0.004 0.000 0.293 429 A C 1.540 178.797 177.584 -0.545 0.000 1.303 429 A CA -0.402 51.022 52.037 -1.021 0.000 0.949 429 A CB -0.023 17.798 19.000 -1.964 0.000 1.121 429 A HN 0.535 nan 8.150 nan 0.000 0.542 430 R N 0.423 120.742 120.500 -0.302 0.000 2.307 430 R HA -0.060 4.282 4.340 0.004 0.000 0.199 430 R C 0.640 176.882 176.300 -0.098 0.000 1.000 430 R CA 1.105 57.101 56.100 -0.173 0.000 1.023 430 R CB 0.039 30.288 30.300 -0.086 0.000 0.908 430 R HN 0.651 nan 8.270 nan 0.000 0.473 431 D N -0.720 119.653 120.400 -0.044 0.000 2.340 431 D HA -0.060 4.582 4.640 0.004 0.000 0.220 431 D C 0.284 176.655 176.300 0.119 0.000 1.039 431 D CA -0.222 53.807 54.000 0.049 0.000 0.866 431 D CB -0.424 40.429 40.800 0.088 0.000 0.913 431 D HN 0.002 nan 8.370 nan 0.000 0.523 432 C N 1.014 120.378 119.300 0.107 0.000 2.605 432 C HA 0.518 4.980 4.460 0.004 0.000 0.404 432 C C 1.789 176.971 174.990 0.321 0.000 1.284 432 C CA 0.630 59.817 59.018 0.281 0.000 2.199 432 C CB 0.227 28.195 27.740 0.379 0.000 2.647 432 C HN 0.568 nan 8.230 nan 0.000 0.604 433 T N 0.082 114.873 114.554 0.396 0.000 2.992 433 T HA 0.261 4.613 4.350 0.004 0.000 0.255 433 T C 0.327 175.223 174.700 0.327 0.000 0.938 433 T CA 0.632 62.978 62.100 0.410 0.000 0.895 433 T CB -0.150 68.867 68.868 0.248 0.000 1.221 433 T HN 0.887 nan 8.240 nan 0.000 0.512 434 T N -1.596 113.131 114.554 0.288 0.000 2.887 434 T HA 0.813 5.166 4.350 0.004 0.000 0.292 434 T C 1.388 176.192 174.700 0.172 0.000 1.087 434 T CA -0.223 61.988 62.100 0.186 0.000 1.009 434 T CB 1.504 70.493 68.868 0.202 0.000 1.203 434 T HN 0.101 nan 8.240 nan 0.000 0.518 435 A N 0.034 122.928 122.820 0.123 0.000 1.933 435 A HA -0.026 4.296 4.320 0.004 0.000 0.218 435 A C 1.980 179.518 177.584 -0.077 0.000 1.175 435 A CA 1.769 53.842 52.037 0.060 0.000 0.628 435 A CB -1.435 17.671 19.000 0.176 0.000 0.814 435 A HN 1.004 nan 8.150 nan 0.000 0.444 436 H N -0.681 118.439 119.070 0.083 0.000 2.353 436 H HA -0.031 4.527 4.556 0.004 0.000 0.300 436 H C 2.387 177.721 175.328 0.011 0.000 1.090 436 H CA 1.741 57.796 56.048 0.012 0.000 1.327 436 H CB -0.337 29.523 29.762 0.164 0.000 1.383 436 H HN 0.478 nan 8.280 nan 0.000 0.508 437 G N -0.069 108.860 108.800 0.215 0.000 2.442 437 G HA2 -0.267 3.695 3.960 0.004 0.000 0.219 437 G HA3 -0.267 3.695 3.960 0.004 0.000 0.219 437 G C 1.604 176.680 174.900 0.293 0.000 1.141 437 G CA 1.048 46.284 45.100 0.227 0.000 0.763 437 G HN 0.288 nan 8.290 nan 0.000 0.554 438 M N -0.581 119.131 119.600 0.186 0.000 2.077 438 M HA 0.066 4.548 4.480 0.004 0.000 0.261 438 M C 2.341 178.672 176.300 0.052 0.000 1.070 438 M CA 1.262 56.620 55.300 0.096 0.000 1.125 438 M CB -0.503 31.941 32.600 -0.260 0.000 1.339 438 M HN 0.273 nan 8.290 nan 0.000 0.409 439 F N 1.557 121.275 119.950 -0.386 0.000 2.120 439 F HA -0.340 4.189 4.527 0.004 0.000 0.300 439 F C 2.075 177.762 175.800 -0.188 0.000 1.095 439 F CA 2.202 59.914 58.000 -0.480 0.000 1.249 439 F CB -0.284 38.030 39.000 -1.144 0.000 0.995 439 F HN 0.194 nan 8.300 nan 0.000 0.480 440 N N -0.744 117.785 118.700 -0.284 0.000 2.142 440 N HA -0.223 4.519 4.740 0.004 0.000 0.186 440 N C 1.798 177.137 175.510 -0.284 0.000 1.023 440 N CA 1.776 54.618 53.050 -0.347 0.000 0.852 440 N CB -0.651 37.715 38.487 -0.201 0.000 0.998 440 N HN 0.480 nan 8.380 nan 0.000 0.424 441 Y N 0.255 120.508 120.300 -0.078 0.000 2.224 441 Y HA -0.067 4.485 4.550 0.004 0.000 0.289 441 Y C 2.015 177.868 175.900 -0.078 0.000 1.146 441 Y CA 0.994 59.061 58.100 -0.054 0.000 1.182 441 Y CB -0.041 38.485 38.460 0.110 0.000 0.983 441 Y HN 0.134 nan 8.280 nan 0.000 0.524 442 I N -1.731 118.902 120.570 0.104 0.000 2.353 442 I HA -0.303 3.869 4.170 0.004 0.000 0.248 442 I C 2.168 178.202 176.117 -0.139 0.000 1.119 442 I CA 0.596 61.895 61.300 -0.002 0.000 1.417 442 I CB -0.393 37.604 38.000 -0.005 0.000 1.078 442 I HN 0.297 nan 8.210 nan 0.000 0.421 443 C N 0.794 119.903 119.300 -0.319 0.000 2.446 443 C HA -0.116 4.347 4.460 0.004 0.000 0.277 443 C C 2.612 177.503 174.990 -0.165 0.000 1.275 443 C CA 0.759 59.597 59.018 -0.301 0.000 1.727 443 C CB -1.362 26.088 27.740 -0.485 0.000 2.010 443 C HN 0.546 nan 8.230 nan 0.000 0.486 444 N N 0.079 118.664 118.700 -0.192 0.000 2.120 444 N HA -0.142 4.600 4.740 0.004 0.000 0.188 444 N C 1.445 176.867 175.510 -0.146 0.000 1.024 444 N CA 1.483 54.416 53.050 -0.195 0.000 0.852 444 N CB -0.884 37.421 38.487 -0.304 0.000 1.003 444 N HN 0.762 nan 8.380 nan 0.000 0.424 445 H N 0.306 119.226 119.070 -0.250 0.000 2.290 445 H HA -0.032 4.526 4.556 0.004 0.000 0.298 445 H C 1.809 177.166 175.328 0.049 0.000 1.087 445 H CA 1.599 57.575 56.048 -0.120 0.000 1.291 445 H CB 0.074 29.812 29.762 -0.041 0.000 1.369 445 H HN -0.089 nan 8.280 nan 0.000 0.492 446 V N 0.911 120.969 119.914 0.240 0.000 2.407 446 V HA -0.239 3.883 4.120 0.004 0.000 0.248 446 V C 2.496 178.667 176.094 0.128 0.000 1.055 446 V CA 2.192 64.587 62.300 0.158 0.000 1.049 446 V CB -0.490 31.341 31.823 0.014 0.000 0.662 446 V HN 0.413 nan 8.190 nan 0.000 0.455 447 K N -0.938 119.511 120.400 0.080 0.000 2.025 447 K HA -0.212 4.110 4.320 0.004 0.000 0.207 447 K C 2.261 178.917 176.600 0.094 0.000 1.049 447 K CA 1.780 58.102 56.287 0.059 0.000 0.933 447 K CB -0.325 32.186 32.500 0.018 0.000 0.714 447 K HN 0.528 nan 8.250 nan 0.000 0.438 448 Y N 0.694 121.011 120.300 0.028 0.000 2.181 448 Y HA -0.229 4.323 4.550 0.004 0.000 0.288 448 Y C 1.921 177.888 175.900 0.112 0.000 1.146 448 Y CA 1.803 59.950 58.100 0.078 0.000 1.164 448 Y CB -0.278 38.266 38.460 0.140 0.000 0.982 448 Y HN 0.149 nan 8.280 nan 0.000 0.515 449 A N -0.661 122.318 122.820 0.266 0.000 1.898 449 A HA -0.125 4.197 4.320 0.004 0.000 0.216 449 A C 2.197 179.844 177.584 0.104 0.000 1.181 449 A CA 2.056 54.221 52.037 0.213 0.000 0.620 449 A CB -1.303 17.896 19.000 0.330 0.000 0.819 449 A HN 0.503 nan 8.150 nan 0.000 0.442 450 T N -0.060 114.554 114.554 0.100 0.000 2.622 450 T HA -0.161 4.192 4.350 0.004 0.000 0.266 450 T C 1.138 175.842 174.700 0.007 0.000 1.047 450 T CA 1.616 63.757 62.100 0.068 0.000 1.159 450 T CB -0.449 68.458 68.868 0.064 0.000 0.863 450 T HN 0.667 nan 8.240 nan 0.000 0.422 451 N N 1.016 119.693 118.700 -0.039 0.000 2.727 451 N HA -0.228 4.515 4.740 0.004 0.000 0.249 451 N C -0.376 175.104 175.510 -0.049 0.000 1.048 451 N CA 0.857 53.858 53.050 -0.083 0.000 0.714 451 N CB -1.599 36.796 38.487 -0.153 0.000 0.959 451 N HN 0.630 nan 8.380 nan 0.000 0.544 452 K N -2.677 117.707 120.400 -0.027 0.000 3.088 452 K HA -0.220 4.102 4.320 0.004 0.000 0.273 452 K C 1.036 177.618 176.600 -0.029 0.000 1.111 452 K CA 1.041 57.313 56.287 -0.024 0.000 0.803 452 K CB -1.870 30.613 32.500 -0.028 0.000 1.226 452 K HN 1.037 nan 8.250 nan 0.000 0.485 453 G N 0.672 109.461 108.800 -0.019 0.000 2.238 453 G HA2 -0.316 3.646 3.960 0.004 0.000 0.217 453 G HA3 -0.316 3.646 3.960 0.004 0.000 0.217 453 G C -0.081 174.804 174.900 -0.025 0.000 0.996 453 G CA 0.141 45.228 45.100 -0.020 0.000 0.632 453 G HN 0.470 nan 8.290 nan 0.000 0.503 454 N N 1.207 119.880 118.700 -0.044 0.000 3.124 454 N HA 0.418 5.160 4.740 0.004 0.000 0.284 454 N C 0.248 175.726 175.510 -0.054 0.000 1.209 454 N CA -0.679 52.328 53.050 -0.072 0.000 1.149 454 N CB -0.141 38.298 38.487 -0.079 0.000 1.434 454 N HN 0.162 nan 8.380 nan 0.000 0.529 455 L N 2.196 123.416 121.223 -0.004 0.000 2.543 455 L HA 0.046 4.388 4.340 0.004 0.000 0.285 455 L C 0.596 177.586 176.870 0.199 0.000 1.236 455 L CA 1.067 55.985 54.840 0.130 0.000 0.871 455 L CB 0.280 42.518 42.059 0.298 0.000 1.121 455 L HN 0.380 nan 8.230 nan 0.000 0.501 456 R N 1.419 122.053 120.500 0.224 0.000 2.628 456 R HA 0.475 4.817 4.340 0.004 0.000 0.288 456 R C -0.664 175.819 176.300 0.304 0.000 0.980 456 R CA -0.725 55.530 56.100 0.259 0.000 0.891 456 R CB 1.709 32.033 30.300 0.039 0.000 1.188 456 R HN 0.577 nan 8.270 nan 0.000 0.450 457 S N 1.277 117.156 115.700 0.298 0.000 2.562 457 S HA 0.528 5.000 4.470 0.004 0.000 0.281 457 S C -0.248 174.407 174.600 0.093 0.000 1.333 457 S CA -0.339 57.928 58.200 0.111 0.000 1.052 457 S CB 1.314 64.541 63.200 0.046 0.000 0.884 457 S HN 0.707 nan 8.310 nan 0.000 0.506 458 A N 2.229 125.054 122.820 0.007 0.000 2.612 458 A HA 0.807 5.129 4.320 0.004 0.000 0.293 458 A C -1.278 176.279 177.584 -0.045 0.000 1.075 458 A CA -0.671 51.300 52.037 -0.110 0.000 0.680 458 A CB 1.149 20.036 19.000 -0.188 0.000 1.279 458 A HN 0.817 nan 8.150 nan 0.000 0.411 459 I N 0.407 120.947 120.570 -0.050 0.000 2.686 459 I HA 0.673 4.846 4.170 0.004 0.000 0.295 459 I C -1.052 175.149 176.117 0.138 0.000 1.114 459 I CA -0.187 61.210 61.300 0.163 0.000 1.038 459 I CB 2.448 40.523 38.000 0.125 0.000 1.238 459 I HN 0.607 nan 8.210 nan 0.000 0.420 460 T N 7.726 122.416 114.554 0.227 0.000 2.779 460 T HA 0.567 4.920 4.350 0.004 0.000 0.280 460 T C -0.378 174.156 174.700 -0.276 0.000 0.987 460 T CA -0.207 61.879 62.100 -0.024 0.000 0.966 460 T CB 0.925 69.781 68.868 -0.021 0.000 0.933 460 T HN 0.309 nan 8.240 nan 0.000 0.442 461 I N 4.061 124.364 120.570 -0.445 0.000 2.359 461 I HA 0.385 4.557 4.170 0.004 0.000 0.284 461 I C -0.399 175.385 176.117 -0.555 0.000 1.018 461 I CA -0.648 60.392 61.300 -0.433 0.000 1.173 461 I CB 0.481 38.185 38.000 -0.494 0.000 1.326 461 I HN 0.469 nan 8.210 nan 0.000 0.462 462 F N 6.688 126.546 119.950 -0.153 0.000 2.375 462 F HA 0.401 4.931 4.527 0.004 0.000 0.313 462 F C -1.795 173.875 175.800 -0.217 0.000 1.176 462 F CA -2.190 55.654 58.000 -0.261 0.000 1.142 462 F CB -0.209 38.680 39.000 -0.186 0.000 1.275 462 F HN 0.228 nan 8.300 nan 0.000 0.544 463 P HA -0.012 nan 4.420 nan 0.000 0.265 463 P C -0.963 176.318 177.300 -0.032 0.000 1.187 463 P CA -0.208 62.759 63.100 -0.222 0.000 0.766 463 P CB 0.227 31.635 31.700 -0.487 0.000 0.820 464 Q N 2.735 122.488 119.800 -0.079 0.000 2.474 464 Q HA 0.075 4.417 4.340 0.004 0.000 0.256 464 Q C 0.184 176.095 176.000 -0.149 0.000 1.048 464 Q CA -0.420 55.153 55.803 -0.384 0.000 0.922 464 Q CB 0.608 28.840 28.738 -0.842 0.000 1.288 464 Q HN 0.331 nan 8.270 nan 0.000 0.484 465 R N 0.548 120.956 120.500 -0.153 0.000 2.640 465 R HA -0.011 4.331 4.340 0.004 0.000 0.270 465 R C 0.233 176.498 176.300 -0.059 0.000 1.024 465 R CA 1.127 57.202 56.100 -0.042 0.000 1.085 465 R CB 0.507 30.774 30.300 -0.056 0.000 0.963 465 R HN 0.974 nan 8.270 nan 0.000 0.426 466 T N -0.738 113.821 114.554 0.007 0.000 3.479 466 T HA 0.011 4.364 4.350 0.004 0.000 0.197 466 T C 0.872 175.574 174.700 0.004 0.000 0.912 466 T CA 0.193 62.285 62.100 -0.014 0.000 1.281 466 T CB -0.301 68.552 68.868 -0.025 0.000 1.588 466 T HN 0.706 nan 8.240 nan 0.000 0.389 467 D N 1.066 121.489 120.400 0.039 0.000 2.339 467 D HA 0.287 4.929 4.640 0.004 0.000 0.217 467 D C 1.626 177.968 176.300 0.071 0.000 1.050 467 D CA 0.643 54.676 54.000 0.055 0.000 0.856 467 D CB -0.468 40.374 40.800 0.070 0.000 0.922 467 D HN 0.956 nan 8.370 nan 0.000 0.518 468 G N 0.916 109.762 108.800 0.077 0.000 2.184 468 G HA2 -0.370 3.593 3.960 0.004 0.000 0.264 468 G HA3 -0.370 3.593 3.960 0.004 0.000 0.264 468 G C 1.007 175.945 174.900 0.063 0.000 0.975 468 G CA 0.498 45.632 45.100 0.057 0.000 0.642 468 G HN 0.471 nan 8.290 nan 0.000 0.536 469 K N -0.588 119.883 120.400 0.118 0.000 2.358 469 K HA 0.246 4.568 4.320 0.004 0.000 0.197 469 K C 0.590 177.118 176.600 -0.121 0.000 1.025 469 K CA 0.275 56.579 56.287 0.028 0.000 1.104 469 K CB 0.364 32.893 32.500 0.049 0.000 0.855 469 K HN 0.505 nan 8.250 nan 0.000 0.531 470 H N 0.238 119.325 119.070 0.027 0.000 2.549 470 H HA 0.177 4.736 4.556 0.004 0.000 0.253 470 H C -1.117 174.242 175.328 0.053 0.000 1.170 470 H CA -0.780 55.285 56.048 0.029 0.000 0.943 470 H CB 0.213 30.008 29.762 0.055 0.000 1.849 470 H HN -0.015 nan 8.280 nan 0.000 0.603 471 D N 0.401 120.865 120.400 0.108 0.000 2.424 471 D HA 0.015 4.658 4.640 0.004 0.000 0.244 471 D C -0.119 176.233 176.300 0.087 0.000 1.134 471 D CA 0.311 54.396 54.000 0.143 0.000 0.881 471 D CB 0.435 41.290 40.800 0.092 0.000 1.191 471 D HN 0.115 nan 8.370 nan 0.000 0.445 472 F N 2.797 122.786 119.950 0.066 0.000 2.420 472 F HA 0.328 4.857 4.527 0.004 0.000 0.352 472 F C 0.998 176.821 175.800 0.039 0.000 1.108 472 F CA -0.151 57.869 58.000 0.034 0.000 1.162 472 F CB 0.617 39.644 39.000 0.045 0.000 1.118 472 F HN -0.123 nan 8.300 nan 0.000 0.510 473 R N 2.273 122.859 120.500 0.143 0.000 2.673 473 R HA 0.516 4.858 4.340 0.004 0.000 0.281 473 R C -1.558 174.855 176.300 0.188 0.000 0.991 473 R CA -1.002 55.193 56.100 0.159 0.000 0.896 473 R CB 1.928 32.309 30.300 0.134 0.000 1.201 473 R HN 0.322 nan 8.270 nan 0.000 0.457 474 V N 3.049 123.051 119.914 0.147 0.000 2.385 474 V HA 0.112 4.234 4.120 0.004 0.000 0.269 474 V C 0.472 176.722 176.094 0.260 0.000 1.043 474 V CA -0.402 61.995 62.300 0.161 0.000 0.906 474 V CB 0.934 32.792 31.823 0.058 0.000 0.995 474 V HN 0.734 nan 8.190 nan 0.000 0.467 475 W N 2.430 123.770 121.300 0.068 0.000 2.519 475 W HA 0.012 4.674 4.660 0.004 0.000 0.266 475 W C 1.015 177.581 176.519 0.078 0.000 1.253 475 W CA -0.285 57.186 57.345 0.209 0.000 1.274 475 W CB -0.683 29.019 29.460 0.404 0.000 1.114 475 W HN 0.522 nan 8.180 nan 0.000 0.596 476 N N -0.097 118.608 118.700 0.010 0.000 2.479 476 N HA 0.024 4.766 4.740 0.004 0.000 0.257 476 N C 1.326 176.650 175.510 -0.310 0.000 1.232 476 N CA 0.816 53.534 53.050 -0.553 0.000 0.920 476 N CB 0.814 39.079 38.487 -0.369 0.000 1.105 476 N HN -0.108 nan 8.380 nan 0.000 0.444 477 S N 0.829 116.322 115.700 -0.344 0.000 2.414 477 S HA -0.022 4.451 4.470 0.004 0.000 0.227 477 S C 0.291 174.784 174.600 -0.179 0.000 1.022 477 S CA 0.586 58.682 58.200 -0.172 0.000 0.958 477 S CB 0.031 63.178 63.200 -0.088 0.000 0.797 477 S HN 0.646 nan 8.310 nan 0.000 0.493 478 Q N -0.465 119.205 119.800 -0.217 0.000 2.423 478 Q HA 0.525 4.867 4.340 0.004 0.000 0.278 478 Q C 0.250 176.089 176.000 -0.269 0.000 1.097 478 Q CA -0.538 55.128 55.803 -0.228 0.000 0.809 478 Q CB 2.040 30.683 28.738 -0.157 0.000 1.391 478 Q HN 0.108 nan 8.270 nan 0.000 0.428 479 L N 0.666 121.727 121.223 -0.270 0.000 2.079 479 L HA -0.032 4.310 4.340 0.004 0.000 0.210 479 L C 0.556 177.250 176.870 -0.292 0.000 1.081 479 L CA 1.344 56.038 54.840 -0.243 0.000 0.752 479 L CB -0.122 41.793 42.059 -0.239 0.000 0.896 479 L HN 0.491 nan 8.230 nan 0.000 0.433 480 I N -0.205 120.100 120.570 -0.442 0.000 2.418 480 I HA 0.391 4.563 4.170 0.004 0.000 0.287 480 I C -0.301 175.199 176.117 -1.030 0.000 1.008 480 I CA -0.391 60.491 61.300 -0.697 0.000 1.104 480 I CB 1.602 39.120 38.000 -0.802 0.000 1.264 480 I HN 0.072 nan 8.210 nan 0.000 0.438 481 R N 4.212 124.262 120.500 -0.751 0.000 2.692 481 R HA 0.469 4.812 4.340 0.004 0.000 0.269 481 R C -1.756 174.327 176.300 -0.362 0.000 1.030 481 R CA -1.029 54.754 56.100 -0.529 0.000 0.882 481 R CB 2.570 32.757 30.300 -0.188 0.000 1.250 481 R HN 0.404 nan 8.270 nan 0.000 0.465 482 Y N 0.293 120.653 120.300 0.099 0.000 2.334 482 Y HA 0.455 5.007 4.550 0.004 0.000 0.328 482 Y C 0.860 176.850 175.900 0.149 0.000 1.130 482 Y CA -0.707 57.504 58.100 0.186 0.000 1.163 482 Y CB 1.537 40.213 38.460 0.360 0.000 1.207 482 Y HN 0.639 nan 8.280 nan 0.000 0.471 483 A N 1.782 124.785 122.820 0.305 0.000 2.466 483 A HA 0.502 4.824 4.320 0.004 0.000 0.238 483 A C 0.491 178.029 177.584 -0.078 0.000 1.074 483 A CA 0.414 52.479 52.037 0.046 0.000 0.774 483 A CB -0.295 18.736 19.000 0.052 0.000 1.015 483 A HN 0.890 nan 8.150 nan 0.000 0.498 484 G N -0.232 108.392 108.800 -0.294 0.000 2.542 484 G HA2 0.593 4.555 3.960 0.004 0.000 0.311 484 G HA3 0.593 4.555 3.960 0.004 0.000 0.311 484 G C -1.449 173.207 174.900 -0.407 0.000 1.298 484 G CA -0.347 44.614 45.100 -0.232 0.000 0.973 484 G HN 0.554 nan 8.290 nan 0.000 0.487 485 Y N 0.622 120.935 120.300 0.022 0.000 2.346 485 Y HA 0.465 5.017 4.550 0.004 0.000 0.332 485 Y C 0.301 176.198 175.900 -0.006 0.000 0.985 485 Y CA -1.133 56.976 58.100 0.015 0.000 1.112 485 Y CB 2.521 40.988 38.460 0.011 0.000 1.170 485 Y HN 0.448 nan 8.280 nan 0.000 0.447 486 K N 3.478 123.948 120.400 0.118 0.000 2.339 486 K HA 0.207 4.529 4.320 0.004 0.000 0.286 486 K C -0.313 176.325 176.600 0.064 0.000 1.050 486 K CA -0.227 56.100 56.287 0.066 0.000 0.956 486 K CB 0.508 33.030 32.500 0.037 0.000 0.990 486 K HN 0.514 nan 8.250 nan 0.000 0.475 487 Q N 4.774 124.599 119.800 0.041 0.000 2.260 487 Q HA 0.184 4.527 4.340 0.004 0.000 0.238 487 Q C -1.645 174.362 176.000 0.011 0.000 0.948 487 Q CA -1.930 53.885 55.803 0.020 0.000 0.895 487 Q CB 0.401 29.144 28.738 0.008 0.000 1.218 487 Q HN 0.494 nan 8.270 nan 0.000 0.470 488 P HA -0.168 nan 4.420 nan 0.000 0.219 488 P C 0.458 177.757 177.300 -0.000 0.000 1.146 488 P CA 1.342 64.442 63.100 -0.000 0.000 0.808 488 P CB 0.134 31.830 31.700 -0.006 0.000 0.779 489 D N -1.352 119.047 120.400 -0.001 0.000 2.363 489 D HA 0.056 4.698 4.640 0.004 0.000 0.226 489 D C 1.510 177.812 176.300 0.002 0.000 1.020 489 D CA 0.778 54.777 54.000 -0.002 0.000 0.892 489 D CB -0.838 39.959 40.800 -0.005 0.000 0.900 489 D HN 0.268 nan 8.370 nan 0.000 0.531 490 G N -0.041 108.762 108.800 0.005 0.000 2.241 490 G HA2 -0.301 3.661 3.960 0.004 0.000 0.244 490 G HA3 -0.301 3.661 3.960 0.004 0.000 0.244 490 G C 0.486 175.392 174.900 0.009 0.000 0.998 490 G CA 0.417 45.522 45.100 0.008 0.000 0.621 490 G HN 0.898 nan 8.290 nan 0.000 0.519 491 S N 0.098 115.803 115.700 0.007 0.000 2.593 491 S HA 0.613 5.085 4.470 0.004 0.000 0.269 491 S C 0.109 174.716 174.600 0.012 0.000 1.334 491 S CA 0.834 59.038 58.200 0.007 0.000 1.015 491 S CB 1.717 64.919 63.200 0.003 0.000 0.912 491 S HN 0.644 nan 8.310 nan 0.000 0.541 492 T N 2.555 117.113 114.554 0.006 0.000 2.823 492 T HA 0.486 4.838 4.350 0.004 0.000 0.279 492 T C -0.654 174.052 174.700 0.009 0.000 0.998 492 T CA -0.554 61.553 62.100 0.011 0.000 0.994 492 T CB 1.042 69.901 68.868 -0.015 0.000 0.960 492 T HN 0.617 nan 8.240 nan 0.000 0.448 493 L N 3.744 125.006 121.223 0.065 0.000 2.275 493 L HA 0.706 5.049 4.340 0.004 0.000 0.288 493 L C 0.676 177.616 176.870 0.116 0.000 1.046 493 L CA 1.083 55.972 54.840 0.081 0.000 0.805 493 L CB -0.234 41.885 42.059 0.100 0.000 1.193 493 L HN 0.974 nan 8.230 nan 0.000 0.426 494 G N 4.112 112.896 108.800 -0.026 0.000 2.499 494 G HA2 -0.228 3.734 3.960 0.004 0.000 0.232 494 G HA3 -0.228 3.734 3.960 0.004 0.000 0.232 494 G C -0.760 173.844 174.900 -0.492 0.000 1.251 494 G CA -0.011 45.029 45.100 -0.100 0.000 0.917 494 G HN 0.864 nan 8.290 nan 0.000 0.580 495 D N 1.550 121.777 120.400 -0.288 0.000 2.339 495 D HA 0.534 5.176 4.640 0.004 0.000 0.241 495 D C -0.904 175.318 176.300 -0.129 0.000 1.183 495 D CA -1.957 51.844 54.000 -0.332 0.000 0.859 495 D CB 1.337 42.295 40.800 0.264 0.000 1.067 495 D HN 0.000 nan 8.370 nan 0.000 0.484 496 P HA -0.074 nan 4.420 nan 0.000 0.222 496 P C 0.961 178.272 177.300 0.017 0.000 1.147 496 P CA 0.886 63.956 63.100 -0.050 0.000 0.790 496 P CB 0.231 31.904 31.700 -0.045 0.000 0.780 497 A N -0.043 122.814 122.820 0.061 0.000 2.024 497 A HA -0.176 4.147 4.320 0.004 0.000 0.220 497 A C 1.749 179.395 177.584 0.103 0.000 1.164 497 A CA 1.607 53.704 52.037 0.101 0.000 0.643 497 A CB -0.985 18.105 19.000 0.150 0.000 0.806 497 A HN 0.175 nan 8.150 nan 0.000 0.451 498 N N -0.440 118.316 118.700 0.093 0.000 2.214 498 N HA 0.141 4.883 4.740 0.004 0.000 0.214 498 N C 1.224 176.764 175.510 0.051 0.000 1.132 498 N CA 0.327 53.443 53.050 0.109 0.000 0.856 498 N CB 0.449 39.014 38.487 0.132 0.000 1.020 498 N HN 0.221 nan 8.380 nan 0.000 0.509 499 V N 1.351 121.271 119.914 0.010 0.000 2.215 499 V HA -0.316 3.806 4.120 0.004 0.000 0.249 499 V C 2.606 178.671 176.094 -0.048 0.000 1.054 499 V CA 1.919 64.198 62.300 -0.035 0.000 1.012 499 V CB -0.537 31.277 31.823 -0.015 0.000 0.639 499 V HN 0.366 nan 8.190 nan 0.000 0.448 500 Q N -1.242 118.540 119.800 -0.030 0.000 2.112 500 Q HA -0.271 4.071 4.340 0.004 0.000 0.206 500 Q C 2.160 178.018 176.000 -0.238 0.000 0.987 500 Q CA 2.470 58.204 55.803 -0.115 0.000 0.858 500 Q CB -0.242 28.448 28.738 -0.080 0.000 0.905 500 Q HN 0.652 nan 8.270 nan 0.000 0.420 501 F N 0.876 120.643 119.950 -0.304 0.000 2.102 501 F HA -0.211 4.319 4.527 0.004 0.000 0.298 501 F C 2.211 177.883 175.800 -0.212 0.000 1.105 501 F CA 2.001 59.801 58.000 -0.334 0.000 1.239 501 F CB -0.675 38.224 39.000 -0.167 0.000 0.991 501 F HN 0.010 nan 8.300 nan 0.000 0.474 502 T N 0.037 114.465 114.554 -0.210 0.000 2.653 502 T HA -0.291 4.061 4.350 0.004 0.000 0.268 502 T C 1.774 176.368 174.700 -0.175 0.000 1.035 502 T CA 2.033 64.002 62.100 -0.217 0.000 1.154 502 T CB -0.468 68.281 68.868 -0.199 0.000 0.862 502 T HN 0.400 nan 8.240 nan 0.000 0.441 503 E N 0.151 120.249 120.200 -0.169 0.000 2.077 503 E HA -0.071 4.281 4.350 0.004 0.000 0.193 503 E C 2.165 178.666 176.600 -0.166 0.000 0.989 503 E CA 0.890 57.217 56.400 -0.122 0.000 0.800 503 E CB -0.244 29.389 29.700 -0.112 0.000 0.746 503 E HN 0.488 nan 8.360 nan 0.000 0.452 504 I N 0.349 120.749 120.570 -0.282 0.000 2.113 504 I HA -0.365 3.807 4.170 0.004 0.000 0.238 504 I C 2.476 178.439 176.117 -0.257 0.000 1.070 504 I CA 0.772 61.914 61.300 -0.263 0.000 1.332 504 I CB -0.351 37.467 38.000 -0.303 0.000 1.044 504 I HN 0.278 nan 8.210 nan 0.000 0.402 505 C N 0.922 119.963 119.300 -0.431 0.000 2.363 505 C HA -0.251 4.211 4.460 0.004 0.000 0.274 505 C C 2.736 177.716 174.990 -0.016 0.000 1.183 505 C CA 1.149 59.972 59.018 -0.324 0.000 1.771 505 C CB -1.067 26.362 27.740 -0.519 0.000 2.059 505 C HN 0.444 nan 8.230 nan 0.000 0.455 506 I N 0.330 120.947 120.570 0.078 0.000 2.208 506 I HA -0.295 3.877 4.170 0.004 0.000 0.245 506 I C 2.723 178.842 176.117 0.003 0.000 1.097 506 I CA 2.067 63.432 61.300 0.109 0.000 1.363 506 I CB -0.664 37.393 38.000 0.095 0.000 1.051 506 I HN 0.509 nan 8.210 nan 0.000 0.413 507 Q N 0.636 120.404 119.800 -0.053 0.000 2.135 507 Q HA -0.245 4.097 4.340 0.004 0.000 0.204 507 Q C 1.914 177.859 176.000 -0.092 0.000 0.981 507 Q CA 1.354 57.106 55.803 -0.085 0.000 0.856 507 Q CB 0.049 28.716 28.738 -0.118 0.000 0.902 507 Q HN 0.425 nan 8.270 nan 0.000 0.425 508 Q N -0.762 118.984 119.800 -0.089 0.000 2.482 508 Q HA 0.091 4.433 4.340 0.004 0.000 0.209 508 Q C 0.866 176.830 176.000 -0.061 0.000 0.961 508 Q CA 0.955 56.704 55.803 -0.091 0.000 0.945 508 Q CB 0.722 29.387 28.738 -0.122 0.000 1.012 508 Q HN 0.635 nan 8.270 nan 0.000 0.515 509 G N 0.140 108.925 108.800 -0.024 0.000 2.144 509 G HA2 -0.222 3.740 3.960 0.004 0.000 0.218 509 G HA3 -0.222 3.740 3.960 0.004 0.000 0.218 509 G C -0.521 174.409 174.900 0.051 0.000 0.988 509 G CA -0.148 44.945 45.100 -0.012 0.000 0.659 509 G HN 0.332 nan 8.290 nan 0.000 0.522 510 W N 3.083 124.315 121.300 -0.113 0.000 2.308 510 W HA 0.600 5.262 4.660 0.004 0.000 0.324 510 W C 0.180 176.668 176.519 -0.052 0.000 1.387 510 W CA -0.851 56.441 57.345 -0.089 0.000 1.250 510 W CB 0.677 30.080 29.460 -0.095 0.000 1.257 510 W HN -0.032 nan 8.180 nan 0.000 0.554 511 K N 6.555 126.689 120.400 -0.444 0.000 2.263 511 K HA 0.443 4.765 4.320 0.004 0.000 0.282 511 K C -0.166 175.861 176.600 -0.955 0.000 1.089 511 K CA -0.298 55.686 56.287 -0.505 0.000 0.907 511 K CB 0.552 32.881 32.500 -0.285 0.000 1.148 511 K HN 0.497 nan 8.250 nan 0.000 0.470 512 A N 4.686 126.965 122.820 -0.902 0.000 2.328 512 A HA 0.389 4.711 4.320 0.004 0.000 0.284 512 A C -1.451 175.815 177.584 -0.530 0.000 1.160 512 A CA -1.152 50.241 52.037 -1.073 0.000 0.818 512 A CB 0.325 19.005 19.000 -0.534 0.000 1.087 512 A HN 0.362 nan 8.150 nan 0.000 0.504 513 P HA -0.025 nan 4.420 nan 0.000 0.233 513 P C -0.151 177.013 177.300 -0.226 0.000 1.167 513 P CA 0.113 63.098 63.100 -0.192 0.000 0.770 513 P CB 0.040 31.716 31.700 -0.039 0.000 0.837 514 R N -1.062 119.207 120.500 -0.386 0.000 3.264 514 R HA -0.106 4.236 4.340 0.004 0.000 0.251 514 R C 0.610 176.669 176.300 -0.402 0.000 0.971 514 R CA 0.386 56.005 56.100 -0.801 0.000 0.658 514 R CB -2.496 27.401 30.300 -0.673 0.000 1.095 514 R HN 0.350 nan 8.270 nan 0.000 0.443 515 G N -0.602 108.127 108.800 -0.118 0.000 2.735 515 G HA2 0.430 4.392 3.960 0.004 0.000 0.301 515 G HA3 0.430 4.392 3.960 0.004 0.000 0.301 515 G C 0.261 175.209 174.900 0.081 0.000 1.279 515 G CA -0.665 44.437 45.100 0.003 0.000 1.019 515 G HN 0.215 nan 8.290 nan 0.000 0.497 516 R N -1.429 119.060 120.500 -0.018 0.000 2.193 516 R HA 0.151 4.494 4.340 0.004 0.000 0.213 516 R C -0.088 175.886 176.300 -0.543 0.000 1.055 516 R CA 0.908 56.864 56.100 -0.241 0.000 0.995 516 R CB -0.123 29.965 30.300 -0.355 0.000 0.893 516 R HN 0.350 nan 8.270 nan 0.000 0.459 517 F N 0.933 120.924 119.950 0.069 0.000 2.593 517 F HA 0.291 4.820 4.527 0.004 0.000 0.336 517 F C -1.098 174.798 175.800 0.161 0.000 1.491 517 F CA -1.199 56.684 58.000 -0.195 0.000 1.114 517 F CB 0.909 39.520 39.000 -0.648 0.000 1.468 517 F HN -0.216 nan 8.300 nan 0.000 0.579 518 D N 1.728 122.424 120.400 0.493 0.000 2.313 518 D HA 0.206 4.849 4.640 0.004 0.000 0.239 518 D C 0.158 176.801 176.300 0.571 0.000 1.142 518 D CA -0.029 54.286 54.000 0.525 0.000 0.847 518 D CB 2.264 43.421 40.800 0.594 0.000 1.082 518 D HN -0.012 nan 8.370 nan 0.000 0.480 519 V N 3.779 123.964 119.914 0.452 0.000 2.485 519 V HA -0.024 4.098 4.120 0.004 0.000 0.287 519 V C 1.034 177.195 176.094 0.111 0.000 1.022 519 V CA -0.180 62.243 62.300 0.206 0.000 1.067 519 V CB 0.051 31.940 31.823 0.111 0.000 0.967 519 V HN 0.357 nan 8.190 nan 0.000 0.479 520 L N 8.379 129.571 121.223 -0.052 0.000 2.464 520 L HA 0.315 4.658 4.340 0.004 0.000 0.264 520 L C -1.660 175.023 176.870 -0.312 0.000 1.199 520 L CA -1.303 53.359 54.840 -0.296 0.000 0.818 520 L CB 0.710 42.690 42.059 -0.131 0.000 1.102 520 L HN 0.493 nan 8.230 nan 0.000 0.473 521 P HA 0.197 nan 4.420 nan 0.000 0.278 521 P C -0.947 176.284 177.300 -0.114 0.000 1.258 521 P CA -0.540 62.357 63.100 -0.338 0.000 0.811 521 P CB 0.797 32.158 31.700 -0.565 0.000 1.063 522 L N 1.019 122.253 121.223 0.018 0.000 2.380 522 L HA 0.264 4.607 4.340 0.004 0.000 0.273 522 L C 0.386 177.336 176.870 0.133 0.000 1.138 522 L CA -0.584 54.330 54.840 0.124 0.000 0.832 522 L CB 0.278 42.460 42.059 0.206 0.000 1.124 522 L HN 0.244 nan 8.230 nan 0.000 0.454 523 L N 5.418 126.750 121.223 0.181 0.000 2.377 523 L HA 0.539 4.881 4.340 0.004 0.000 0.270 523 L C -0.968 175.920 176.870 0.030 0.000 0.991 523 L CA -0.009 54.870 54.840 0.066 0.000 0.851 523 L CB 1.131 43.254 42.059 0.107 0.000 1.218 523 L HN 0.359 nan 8.230 nan 0.000 0.420 524 L N 4.291 125.496 121.223 -0.030 0.000 2.362 524 L HA 0.610 4.953 4.340 0.004 0.000 0.275 524 L C -0.545 176.236 176.870 -0.149 0.000 0.998 524 L CA -0.604 54.221 54.840 -0.025 0.000 0.820 524 L CB 2.038 44.112 42.059 0.026 0.000 1.270 524 L HN 0.577 nan 8.230 nan 0.000 0.415 525 Q N 2.588 122.306 119.800 -0.138 0.000 2.333 525 Q HA 0.758 5.101 4.340 0.004 0.000 0.268 525 Q C -1.408 174.425 176.000 -0.279 0.000 1.007 525 Q CA -0.559 55.125 55.803 -0.198 0.000 0.810 525 Q CB 2.145 30.862 28.738 -0.034 0.000 1.264 525 Q HN 0.790 nan 8.270 nan 0.000 0.452 526 A N 4.113 126.689 122.820 -0.406 0.000 2.342 526 A HA 0.403 4.725 4.320 0.004 0.000 0.323 526 A C 0.112 177.161 177.584 -0.890 0.000 1.125 526 A CA -0.415 51.072 52.037 -0.917 0.000 0.785 526 A CB 0.810 19.519 19.000 -0.485 0.000 1.221 526 A HN 1.115 nan 8.150 nan 0.000 0.463 527 N N 0.741 118.579 118.700 -1.438 0.000 2.708 527 N HA -0.253 4.489 4.740 0.004 0.000 0.249 527 N C 1.015 176.396 175.510 -0.215 0.000 1.097 527 N CA 1.412 54.182 53.050 -0.467 0.000 0.710 527 N CB -0.650 37.739 38.487 -0.163 0.000 1.032 527 N HN 2.206 nan 8.380 nan 0.000 0.551 528 G N -1.160 107.506 108.800 -0.223 0.000 2.189 528 G HA2 -0.334 3.628 3.960 0.004 0.000 0.267 528 G HA3 -0.334 3.628 3.960 0.004 0.000 0.267 528 G C 0.199 175.058 174.900 -0.069 0.000 0.975 528 G CA 0.579 45.603 45.100 -0.126 0.000 0.644 528 G HN 0.581 nan 8.290 nan 0.000 0.537 529 N N 1.306 119.928 118.700 -0.131 0.000 2.399 529 N HA 0.271 5.013 4.740 0.004 0.000 0.250 529 N C 0.024 175.468 175.510 -0.109 0.000 1.272 529 N CA -0.200 52.799 53.050 -0.084 0.000 0.928 529 N CB 0.325 38.757 38.487 -0.093 0.000 1.158 529 N HN 0.184 nan 8.380 nan 0.000 0.463 530 D N 1.334 121.690 120.400 -0.075 0.000 2.472 530 D HA 0.092 4.734 4.640 0.004 0.000 0.237 530 D C -1.794 174.291 176.300 -0.358 0.000 1.141 530 D CA -0.381 53.480 54.000 -0.232 0.000 0.875 530 D CB 0.194 41.004 40.800 0.017 0.000 1.192 530 D HN 0.295 nan 8.370 nan 0.000 0.450 531 P HA 0.205 nan 4.420 nan 0.000 0.276 531 P C -0.725 176.349 177.300 -0.377 0.000 1.252 531 P CA -0.342 62.390 63.100 -0.614 0.000 0.802 531 P CB 1.223 32.158 31.700 -1.274 0.000 1.035 532 E N 0.124 120.161 120.200 -0.272 0.000 2.312 532 E HA 0.493 4.845 4.350 0.004 0.000 0.267 532 E C -0.711 175.628 176.600 -0.435 0.000 0.894 532 E CA -0.935 55.276 56.400 -0.316 0.000 0.773 532 E CB 1.724 31.243 29.700 -0.301 0.000 1.241 532 E HN 0.321 nan 8.360 nan 0.000 0.432 533 L N 2.414 123.279 121.223 -0.598 0.000 2.312 533 L HA 0.488 4.830 4.340 0.004 0.000 0.281 533 L C -1.017 175.251 176.870 -1.003 0.000 1.070 533 L CA -0.278 54.233 54.840 -0.549 0.000 0.805 533 L CB 0.318 42.176 42.059 -0.334 0.000 1.174 533 L HN 0.433 nan 8.230 nan 0.000 0.434 534 F N 0.898 120.668 119.950 -0.300 0.000 2.569 534 F HA 0.338 4.867 4.527 0.004 0.000 0.312 534 F C -0.056 175.572 175.800 -0.286 0.000 1.109 534 F CA -0.658 57.054 58.000 -0.480 0.000 0.919 534 F CB 1.795 40.283 39.000 -0.853 0.000 1.211 534 F HN 0.350 nan 8.300 nan 0.000 0.446 535 Q N 3.705 123.462 119.800 -0.071 0.000 2.296 535 Q HA 0.495 4.838 4.340 0.004 0.000 0.257 535 Q C -0.621 175.503 176.000 0.207 0.000 0.942 535 Q CA -0.537 55.307 55.803 0.068 0.000 0.939 535 Q CB 0.955 29.752 28.738 0.098 0.000 1.198 535 Q HN 0.675 nan 8.270 nan 0.000 0.429 536 I N 6.714 127.434 120.570 0.251 0.000 2.683 536 I HA 0.052 4.224 4.170 0.004 0.000 0.286 536 I C -1.919 174.324 176.117 0.210 0.000 1.175 536 I CA -1.758 59.718 61.300 0.293 0.000 1.429 536 I CB 0.341 38.424 38.000 0.138 0.000 1.371 536 I HN 0.485 nan 8.210 nan 0.000 0.569 537 P HA 0.039 nan 4.420 nan 0.000 0.263 537 P C -2.083 175.278 177.300 0.102 0.000 1.195 537 P CA -0.852 62.336 63.100 0.147 0.000 0.762 537 P CB 0.116 31.889 31.700 0.122 0.000 0.799 538 P HA -0.189 nan 4.420 nan 0.000 0.218 538 P C 1.354 178.694 177.300 0.067 0.000 1.148 538 P CA 1.230 64.382 63.100 0.087 0.000 0.822 538 P CB -0.173 31.582 31.700 0.091 0.000 0.784 539 E N -0.402 119.834 120.200 0.059 0.000 2.338 539 E HA -0.134 4.218 4.350 0.004 0.000 0.197 539 E C 1.347 177.968 176.600 0.036 0.000 1.007 539 E CA 1.034 57.461 56.400 0.044 0.000 0.849 539 E CB -0.922 28.802 29.700 0.039 0.000 0.774 539 E HN 0.210 nan 8.360 nan 0.000 0.506 540 L N 0.985 122.231 121.223 0.039 0.000 2.446 540 L HA 0.081 4.423 4.340 0.004 0.000 0.219 540 L C 0.696 177.584 176.870 0.029 0.000 1.116 540 L CA 0.406 55.262 54.840 0.027 0.000 0.844 540 L CB 0.295 42.364 42.059 0.016 0.000 0.970 540 L HN -0.102 nan 8.230 nan 0.000 0.457 541 V N 1.717 121.653 119.914 0.037 0.000 2.304 541 V HA 0.179 4.302 4.120 0.004 0.000 0.262 541 V C 0.027 176.152 176.094 0.052 0.000 1.061 541 V CA -0.773 61.549 62.300 0.036 0.000 0.872 541 V CB 0.965 32.808 31.823 0.035 0.000 1.077 541 V HN 0.005 nan 8.190 nan 0.000 0.480 542 L N 5.707 126.963 121.223 0.055 0.000 2.360 542 L HA 0.472 4.814 4.340 0.004 0.000 0.276 542 L C 0.108 177.015 176.870 0.062 0.000 1.121 542 L CA 0.784 55.648 54.840 0.041 0.000 0.845 542 L CB 0.463 42.539 42.059 0.027 0.000 1.143 542 L HN 0.653 nan 8.230 nan 0.000 0.452 543 E N 3.375 123.594 120.200 0.031 0.000 2.343 543 E HA 0.607 4.959 4.350 0.004 0.000 0.270 543 E C -1.548 175.021 176.600 -0.053 0.000 0.895 543 E CA -0.973 55.454 56.400 0.044 0.000 0.767 543 E CB 2.576 32.336 29.700 0.099 0.000 1.248 543 E HN 0.377 nan 8.360 nan 0.000 0.440 544 V N 2.970 122.835 119.914 -0.082 0.000 2.443 544 V HA 0.310 4.432 4.120 0.004 0.000 0.293 544 V C -2.439 173.642 176.094 -0.023 0.000 1.021 544 V CA -2.039 60.164 62.300 -0.162 0.000 0.848 544 V CB 1.386 32.906 31.823 -0.505 0.000 0.998 544 V HN 0.534 nan 8.190 nan 0.000 0.424 545 P HA 0.273 nan 4.420 nan 0.000 0.271 545 P C -0.736 176.617 177.300 0.088 0.000 1.220 545 P CA -0.140 62.973 63.100 0.023 0.000 0.768 545 P CB 0.577 32.286 31.700 0.016 0.000 0.848 546 I N 4.560 125.222 120.570 0.154 0.000 2.315 546 I HA 0.338 4.511 4.170 0.004 0.000 0.291 546 I C 1.097 177.399 176.117 0.308 0.000 1.006 546 I CA -0.390 61.062 61.300 0.253 0.000 1.265 546 I CB 0.344 38.573 38.000 0.382 0.000 1.387 546 I HN 0.451 nan 8.210 nan 0.000 0.475 547 R N 5.351 125.992 120.500 0.234 0.000 2.930 547 R HA 0.541 4.883 4.340 0.004 0.000 0.257 547 R C -1.142 175.197 176.300 0.066 0.000 1.107 547 R CA -0.685 55.561 56.100 0.244 0.000 0.999 547 R CB 2.029 32.454 30.300 0.208 0.000 1.209 547 R HN 0.591 nan 8.270 nan 0.000 0.486 548 H N 1.190 120.157 119.070 -0.171 0.000 2.495 548 H HA 0.304 4.862 4.556 0.004 0.000 0.348 548 H C -1.792 173.242 175.328 -0.491 0.000 1.113 548 H CA -2.052 53.723 56.048 -0.456 0.000 1.195 548 H CB 2.614 31.998 29.762 -0.629 0.000 1.521 548 H HN 0.318 nan 8.280 nan 0.000 0.509 549 P HA -0.054 nan 4.420 nan 0.000 0.222 549 P C 0.435 177.406 177.300 -0.549 0.000 1.147 549 P CA 1.134 63.544 63.100 -1.149 0.000 0.790 549 P CB 0.718 31.507 31.700 -1.517 0.000 0.780 550 K N -2.145 118.011 120.400 -0.407 0.000 2.462 550 K HA 0.162 4.485 4.320 0.004 0.000 0.201 550 K C 0.076 176.579 176.600 -0.162 0.000 1.268 550 K CA 0.043 56.158 56.287 -0.287 0.000 0.933 550 K CB 0.375 32.627 32.500 -0.415 0.000 1.162 550 K HN -0.002 nan 8.250 nan 0.000 0.527 551 F N 2.248 122.147 119.950 -0.086 0.000 2.350 551 F HA 0.127 4.656 4.527 0.004 0.000 0.365 551 F C 1.117 176.588 175.800 -0.549 0.000 1.122 551 F CA -1.649 55.998 58.000 -0.588 0.000 1.139 551 F CB 0.786 38.987 39.000 -1.332 0.000 1.220 551 F HN -0.016 nan 8.300 nan 0.000 0.499 552 D N 3.860 124.174 120.400 -0.143 0.000 2.219 552 D HA -0.179 4.463 4.640 0.004 0.000 0.205 552 D C 1.976 178.297 176.300 0.035 0.000 0.970 552 D CA 1.187 55.177 54.000 -0.016 0.000 0.851 552 D CB -0.017 40.826 40.800 0.072 0.000 0.943 552 D HN 0.624 nan 8.370 nan 0.000 0.488 553 W N -0.613 120.792 121.300 0.175 0.000 2.699 553 W HA -0.027 4.635 4.660 0.004 0.000 0.249 553 W C 1.282 177.876 176.519 0.124 0.000 1.280 553 W CA -0.440 56.968 57.345 0.105 0.000 1.345 553 W CB -1.274 28.205 29.460 0.031 0.000 1.128 553 W HN -0.077 nan 8.180 nan 0.000 0.642 554 F N 3.794 123.610 119.950 -0.223 0.000 2.134 554 F HA -0.234 4.295 4.527 0.004 0.000 0.299 554 F C 2.722 178.576 175.800 0.090 0.000 1.097 554 F CA 3.080 61.027 58.000 -0.088 0.000 1.264 554 F CB -0.283 38.565 39.000 -0.253 0.000 1.001 554 F HN -0.131 nan 8.300 nan 0.000 0.479 555 K N -0.479 120.089 120.400 0.279 0.000 2.152 555 K HA -0.202 4.121 4.320 0.004 0.000 0.206 555 K C 1.345 178.024 176.600 0.131 0.000 1.048 555 K CA 1.950 58.360 56.287 0.205 0.000 0.933 555 K CB -0.691 31.905 32.500 0.161 0.000 0.721 555 K HN 0.205 nan 8.250 nan 0.000 0.447 556 D N 1.317 121.799 120.400 0.136 0.000 2.350 556 D HA -0.058 4.585 4.640 0.004 0.000 0.216 556 D C 1.847 178.183 176.300 0.061 0.000 0.968 556 D CA 0.673 54.736 54.000 0.105 0.000 0.894 556 D CB -0.004 40.873 40.800 0.129 0.000 0.909 556 D HN 0.298 nan 8.370 nan 0.000 0.520 557 L N 0.001 121.231 121.223 0.010 0.000 2.265 557 L HA -0.045 4.297 4.340 0.004 0.000 0.215 557 L C 1.708 178.582 176.870 0.007 0.000 1.117 557 L CA 0.872 55.677 54.840 -0.058 0.000 0.782 557 L CB -0.468 41.437 42.059 -0.256 0.000 0.914 557 L HN 0.125 nan 8.230 nan 0.000 0.441 558 G N 0.206 109.034 108.800 0.046 0.000 2.136 558 G HA2 -0.267 3.695 3.960 0.004 0.000 0.242 558 G HA3 -0.267 3.695 3.960 0.004 0.000 0.242 558 G C 0.142 175.113 174.900 0.118 0.000 0.989 558 G CA -0.167 44.993 45.100 0.101 0.000 0.682 558 G HN 0.230 nan 8.290 nan 0.000 0.522 559 L N -0.021 121.218 121.223 0.027 0.000 2.395 559 L HA 0.663 5.005 4.340 0.004 0.000 0.269 559 L C 0.773 177.519 176.870 -0.207 0.000 1.133 559 L CA -0.146 54.640 54.840 -0.089 0.000 0.812 559 L CB 1.122 43.097 42.059 -0.140 0.000 1.125 559 L HN 0.482 nan 8.230 nan 0.000 0.452 560 K N 1.335 121.390 120.400 -0.575 0.000 2.522 560 K HA 0.539 4.862 4.320 0.004 0.000 0.275 560 K C -1.821 174.774 176.600 -0.008 0.000 1.006 560 K CA -1.056 55.072 56.287 -0.266 0.000 0.890 560 K CB 2.412 34.710 32.500 -0.337 0.000 1.475 560 K HN 0.557 nan 8.250 nan 0.000 0.441 561 W N 1.792 123.093 121.300 0.002 0.000 3.062 561 W HA 0.375 5.037 4.660 0.004 0.000 0.336 561 W C -1.260 175.372 176.519 0.188 0.000 1.224 561 W CA -0.874 56.551 57.345 0.133 0.000 1.159 561 W CB 1.840 31.281 29.460 -0.032 0.000 1.454 561 W HN 0.713 nan 8.180 nan 0.000 0.569 562 Y N 0.027 120.259 120.300 -0.115 0.000 2.316 562 Y HA 0.597 5.149 4.550 0.004 0.000 0.324 562 Y C 0.944 177.064 175.900 0.367 0.000 1.267 562 Y CA -0.235 57.874 58.100 0.014 0.000 1.311 562 Y CB 0.359 38.685 38.460 -0.222 0.000 1.267 562 Y HN 0.431 nan 8.280 nan 0.000 0.516 563 G N 0.963 110.020 108.800 0.428 0.000 2.683 563 G HA2 0.044 4.006 3.960 0.004 0.000 0.213 563 G HA3 0.044 4.006 3.960 0.004 0.000 0.213 563 G C -0.393 174.857 174.900 0.583 0.000 1.142 563 G CA 0.018 45.419 45.100 0.502 0.000 0.793 563 G HN 0.518 nan 8.290 nan 0.000 0.534 564 L N 2.550 124.075 121.223 0.503 0.000 2.277 564 L HA 0.489 4.831 4.340 0.004 0.000 0.284 564 L C -2.366 174.643 176.870 0.231 0.000 1.028 564 L CA -2.648 52.367 54.840 0.293 0.000 0.835 564 L CB 1.704 43.865 42.059 0.170 0.000 1.215 564 L HN -0.188 nan 8.230 nan 0.000 0.425 565 P HA 0.373 nan 4.420 nan 0.000 0.287 565 P C -1.390 175.806 177.300 -0.173 0.000 1.294 565 P CA -0.344 62.635 63.100 -0.201 0.000 0.776 565 P CB 1.496 32.724 31.700 -0.786 0.000 0.889 566 A N 4.181 126.890 122.820 -0.184 0.000 2.651 566 A HA 0.402 4.724 4.320 0.004 0.000 0.290 566 A C -0.472 176.856 177.584 -0.426 0.000 1.185 566 A CA -0.618 51.240 52.037 -0.297 0.000 0.746 566 A CB 0.728 19.576 19.000 -0.252 0.000 1.213 566 A HN 0.288 nan 8.150 nan 0.000 0.429 567 V N 2.850 122.337 119.914 -0.712 0.000 2.508 567 V HA 0.282 4.405 4.120 0.004 0.000 0.281 567 V C 1.231 176.879 176.094 -0.743 0.000 1.041 567 V CA 1.135 62.979 62.300 -0.760 0.000 1.016 567 V CB 1.103 32.314 31.823 -1.020 0.000 0.984 567 V HN 1.101 nan 8.190 nan 0.000 0.478 568 S N 1.826 117.291 115.700 -0.392 0.000 2.701 568 S HA 0.066 4.539 4.470 0.004 0.000 0.242 568 S C 0.779 175.313 174.600 -0.110 0.000 1.025 568 S CA -0.053 58.007 58.200 -0.234 0.000 1.016 568 S CB -0.113 62.980 63.200 -0.177 0.000 0.977 568 S HN 0.809 nan 8.310 nan 0.000 0.546 569 N N 1.032 119.666 118.700 -0.109 0.000 2.204 569 N HA 0.304 5.047 4.740 0.004 0.000 0.219 569 N C -0.048 175.478 175.510 0.025 0.000 1.151 569 N CA -0.334 52.692 53.050 -0.040 0.000 0.867 569 N CB -0.213 38.241 38.487 -0.056 0.000 1.043 569 N HN 0.374 nan 8.380 nan 0.000 0.516 570 M N 0.510 120.145 119.600 0.059 0.000 2.471 570 M HA 0.363 4.845 4.480 0.004 0.000 0.309 570 M C -0.460 175.958 176.300 0.196 0.000 1.186 570 M CA -0.882 54.499 55.300 0.135 0.000 1.008 570 M CB 2.128 34.830 32.600 0.170 0.000 1.551 570 M HN 0.035 nan 8.290 nan 0.000 0.477 571 L N 2.516 123.847 121.223 0.181 0.000 2.307 571 L HA 0.540 4.883 4.340 0.004 0.000 0.284 571 L C -1.447 175.548 176.870 0.208 0.000 1.023 571 L CA -0.991 53.950 54.840 0.168 0.000 0.810 571 L CB 1.279 43.387 42.059 0.082 0.000 1.231 571 L HN 0.576 nan 8.230 nan 0.000 0.423 572 L N 5.008 126.362 121.223 0.218 0.000 2.265 572 L HA 0.440 4.782 4.340 0.004 0.000 0.289 572 L C -0.448 176.449 176.870 0.045 0.000 1.033 572 L CA 0.171 55.041 54.840 0.050 0.000 0.814 572 L CB 1.333 43.432 42.059 0.067 0.000 1.203 572 L HN 0.719 nan 8.230 nan 0.000 0.423 573 E N 6.032 126.177 120.200 -0.092 0.000 2.133 573 E HA 0.526 4.879 4.350 0.004 0.000 0.274 573 E C -1.468 175.052 176.600 -0.133 0.000 0.930 573 E CA -0.509 55.845 56.400 -0.078 0.000 0.770 573 E CB 0.976 30.625 29.700 -0.084 0.000 1.104 573 E HN 0.742 nan 8.360 nan 0.000 0.403 574 I N 4.073 124.565 120.570 -0.130 0.000 2.468 574 I HA 0.314 4.486 4.170 0.004 0.000 0.285 574 I C 0.686 176.556 176.117 -0.412 0.000 1.039 574 I CA -0.779 60.319 61.300 -0.338 0.000 1.074 574 I CB 1.930 39.728 38.000 -0.336 0.000 1.228 574 I HN 0.924 nan 8.210 nan 0.000 0.436 575 G N 4.269 112.809 108.800 -0.433 0.000 2.341 575 G HA2 -0.155 3.807 3.960 0.004 0.000 0.292 575 G HA3 -0.155 3.807 3.960 0.004 0.000 0.292 575 G C 1.029 175.952 174.900 0.039 0.000 1.021 575 G CA 0.837 45.876 45.100 -0.101 0.000 0.905 575 G HN 1.529 nan 8.290 nan 0.000 0.508 576 G N -2.131 106.650 108.800 -0.032 0.000 2.199 576 G HA2 -0.230 3.732 3.960 0.004 0.000 0.254 576 G HA3 -0.230 3.732 3.960 0.004 0.000 0.254 576 G C 0.481 175.330 174.900 -0.085 0.000 0.982 576 G CA 0.479 45.571 45.100 -0.014 0.000 0.632 576 G HN 1.326 nan 8.290 nan 0.000 0.529 577 L N 0.891 122.003 121.223 -0.186 0.000 2.350 577 L HA 0.547 4.889 4.340 0.004 0.000 0.275 577 L C 0.328 176.959 176.870 -0.398 0.000 1.099 577 L CA -0.411 54.202 54.840 -0.380 0.000 0.808 577 L CB 0.982 42.680 42.059 -0.603 0.000 1.149 577 L HN 0.160 nan 8.230 nan 0.000 0.442 578 E N 3.118 123.044 120.200 -0.456 0.000 2.114 578 E HA 0.321 4.673 4.350 0.004 0.000 0.266 578 E C -1.397 174.968 176.600 -0.392 0.000 0.896 578 E CA -0.330 55.891 56.400 -0.297 0.000 0.750 578 E CB 1.280 30.889 29.700 -0.152 0.000 1.121 578 E HN 0.301 nan 8.360 nan 0.000 0.413 579 F N 2.011 121.938 119.950 -0.038 0.000 2.303 579 F HA 0.078 4.607 4.527 0.004 0.000 0.368 579 F C 1.526 177.364 175.800 0.063 0.000 1.105 579 F CA -0.447 57.554 58.000 0.001 0.000 1.153 579 F CB 1.031 40.016 39.000 -0.026 0.000 1.362 579 F HN 0.413 nan 8.300 nan 0.000 0.511 580 S N 1.292 117.110 115.700 0.198 0.000 2.561 580 S HA 0.327 4.799 4.470 0.004 0.000 0.225 580 S C 0.697 175.420 174.600 0.205 0.000 0.977 580 S CA 0.133 58.433 58.200 0.166 0.000 0.926 580 S CB 0.101 63.369 63.200 0.114 0.000 0.769 580 S HN 0.481 nan 8.310 nan 0.000 0.533 581 A N 1.021 124.014 122.820 0.287 0.000 2.410 581 A HA 0.596 4.919 4.320 0.004 0.000 0.289 581 A C -0.136 177.690 177.584 0.403 0.000 1.200 581 A CA -0.666 51.566 52.037 0.323 0.000 0.751 581 A CB 0.293 19.498 19.000 0.342 0.000 1.161 581 A HN 1.011 nan 8.150 nan 0.000 0.459 582 C N 0.532 120.021 119.300 0.316 0.000 3.235 582 C HA 0.463 4.925 4.460 0.004 0.000 0.198 582 C C -2.933 172.211 174.990 0.256 0.000 1.527 582 C CA -1.868 57.316 59.018 0.276 0.000 1.167 582 C CB -0.408 27.518 27.740 0.311 0.000 1.938 582 C HN 0.530 nan 8.230 nan 0.000 0.593 583 P HA 0.245 nan 4.420 nan 0.000 0.262 583 P C -0.507 176.832 177.300 0.064 0.000 1.182 583 P CA 1.091 64.168 63.100 -0.038 0.000 0.761 583 P CB 0.163 31.811 31.700 -0.086 0.000 0.795 584 F N -0.126 119.767 119.950 -0.097 0.000 2.603 584 F HA 0.797 5.326 4.527 0.004 0.000 0.317 584 F C -0.504 175.216 175.800 -0.133 0.000 1.066 584 F CA -1.245 56.704 58.000 -0.086 0.000 0.941 584 F CB 1.600 40.416 39.000 -0.308 0.000 1.291 584 F HN 0.346 nan 8.300 nan 0.000 0.472 585 S N 0.094 115.861 115.700 0.112 0.000 2.546 585 S HA 0.927 5.400 4.470 0.004 0.000 0.274 585 S C -0.706 173.846 174.600 -0.079 0.000 1.121 585 S CA -0.158 58.044 58.200 0.003 0.000 0.887 585 S CB 1.485 64.781 63.200 0.160 0.000 1.094 585 S HN 1.419 nan 8.310 nan 0.000 0.474 586 G N 0.274 108.977 108.800 -0.162 0.000 3.359 586 G HA2 0.749 4.712 3.960 0.004 0.000 0.187 586 G HA3 0.749 4.712 3.960 0.004 0.000 0.187 586 G C -1.348 173.543 174.900 -0.015 0.000 1.294 586 G CA -0.305 44.636 45.100 -0.265 0.000 0.769 586 G HN 1.122 nan 8.290 nan 0.000 0.733 587 W N -1.652 119.651 121.300 0.005 0.000 3.062 587 W HA 0.793 5.455 4.660 0.004 0.000 0.336 587 W C -1.642 174.879 176.519 0.005 0.000 1.224 587 W CA -2.241 55.123 57.345 0.030 0.000 1.159 587 W CB 0.443 29.970 29.460 0.113 0.000 1.454 587 W HN 0.429 nan 8.180 nan 0.000 0.569 588 Y N 2.435 122.946 120.300 0.352 0.000 2.304 588 Y HA 0.317 4.869 4.550 0.004 0.000 0.327 588 Y C 0.913 176.892 175.900 0.132 0.000 1.209 588 Y CA -0.753 57.426 58.100 0.132 0.000 1.299 588 Y CB 1.396 39.836 38.460 -0.034 0.000 1.249 588 Y HN 0.403 nan 8.280 nan 0.000 0.519 589 M N 2.418 122.180 119.600 0.270 0.000 2.188 589 M HA 0.299 4.781 4.480 0.004 0.000 0.357 589 M C 1.143 177.448 176.300 0.008 0.000 1.204 589 M CA 0.092 55.476 55.300 0.141 0.000 1.095 589 M CB 1.157 33.819 32.600 0.104 0.000 1.604 589 M HN 0.898 nan 8.290 nan 0.000 0.464 590 G N 1.357 110.119 108.800 -0.063 0.000 2.469 590 G HA2 -0.264 3.698 3.960 0.004 0.000 0.220 590 G HA3 -0.264 3.698 3.960 0.004 0.000 0.220 590 G C 1.154 175.904 174.900 -0.250 0.000 1.136 590 G CA 1.570 46.543 45.100 -0.212 0.000 0.759 590 G HN 0.877 nan 8.290 nan 0.000 0.562 591 T N -0.762 113.692 114.554 -0.168 0.000 2.962 591 T HA -0.014 4.338 4.350 0.004 0.000 0.270 591 T C 1.911 176.461 174.700 -0.249 0.000 1.088 591 T CA 1.497 63.459 62.100 -0.230 0.000 1.127 591 T CB -0.242 68.460 68.868 -0.276 0.000 0.883 591 T HN 0.524 nan 8.240 nan 0.000 0.493 592 E N 1.048 121.123 120.200 -0.208 0.000 2.085 592 E HA -0.071 4.282 4.350 0.004 0.000 0.194 592 E C 2.026 178.368 176.600 -0.430 0.000 0.994 592 E CA 1.458 57.745 56.400 -0.188 0.000 0.801 592 E CB -0.363 29.365 29.700 0.046 0.000 0.743 592 E HN 0.606 nan 8.360 nan 0.000 0.453 593 I N 0.176 120.305 120.570 -0.735 0.000 2.385 593 I HA -0.044 4.128 4.170 0.004 0.000 0.244 593 I C 2.578 178.116 176.117 -0.966 0.000 1.089 593 I CA 0.958 61.531 61.300 -1.212 0.000 1.410 593 I CB -0.417 36.666 38.000 -1.528 0.000 1.117 593 I HN 0.090 nan 8.210 nan 0.000 0.429 594 G N 0.527 108.975 108.800 -0.586 0.000 2.403 594 G HA2 -0.093 3.869 3.960 0.004 0.000 0.216 594 G HA3 -0.093 3.869 3.960 0.004 0.000 0.216 594 G C 1.606 176.433 174.900 -0.121 0.000 1.154 594 G CA 0.852 45.800 45.100 -0.253 0.000 0.784 594 G HN 0.202 nan 8.290 nan 0.000 0.538 595 V N 0.436 120.239 119.914 -0.184 0.000 2.326 595 V HA 0.049 4.171 4.120 0.004 0.000 0.238 595 V C 2.828 178.857 176.094 -0.109 0.000 1.038 595 V CA 1.041 63.266 62.300 -0.126 0.000 1.032 595 V CB -0.340 31.383 31.823 -0.167 0.000 0.675 595 V HN 0.117 nan 8.190 nan 0.000 0.467 596 R N 0.728 121.133 120.500 -0.159 0.000 2.056 596 R HA -0.048 4.295 4.340 0.004 0.000 0.227 596 R C 1.980 178.235 176.300 -0.076 0.000 1.149 596 R CA 1.576 57.609 56.100 -0.111 0.000 0.937 596 R CB -1.174 29.057 30.300 -0.115 0.000 0.835 596 R HN 0.486 nan 8.270 nan 0.000 0.430 597 D N 0.155 120.428 120.400 -0.212 0.000 2.117 597 D HA -0.143 4.499 4.640 0.004 0.000 0.197 597 D C 2.078 178.429 176.300 0.085 0.000 0.987 597 D CA 1.300 55.194 54.000 -0.176 0.000 0.829 597 D CB -0.286 40.041 40.800 -0.788 0.000 0.961 597 D HN 0.378 nan 8.370 nan 0.000 0.460 598 Y N -0.379 119.857 120.300 -0.107 0.000 2.397 598 Y HA -0.017 4.535 4.550 0.004 0.000 0.292 598 Y C 2.337 178.291 175.900 0.090 0.000 1.115 598 Y CA 0.150 58.265 58.100 0.026 0.000 1.208 598 Y CB 0.332 38.776 38.460 -0.026 0.000 1.046 598 Y HN 0.024 nan 8.280 nan 0.000 0.552 599 C N -1.016 118.397 119.300 0.188 0.000 3.019 599 C HA 0.137 4.599 4.460 0.004 0.000 0.295 599 C C 0.226 175.263 174.990 0.077 0.000 1.256 599 C CA -0.713 58.379 59.018 0.123 0.000 1.706 599 C CB -0.607 27.178 27.740 0.076 0.000 2.153 599 C HN 0.246 nan 8.230 nan 0.000 0.618 600 D N 2.350 122.788 120.400 0.063 0.000 2.583 600 D HA -0.028 4.615 4.640 0.004 0.000 0.232 600 D C 1.018 177.358 176.300 0.067 0.000 1.128 600 D CA 0.545 54.572 54.000 0.046 0.000 0.859 600 D CB 0.414 41.239 40.800 0.042 0.000 1.169 600 D HN 0.230 nan 8.370 nan 0.000 0.481 601 N N 0.669 119.396 118.700 0.045 0.000 2.192 601 N HA -0.135 4.608 4.740 0.004 0.000 0.188 601 N C 0.944 176.484 175.510 0.050 0.000 1.013 601 N CA 0.817 53.896 53.050 0.049 0.000 0.863 601 N CB 0.037 38.545 38.487 0.035 0.000 0.990 601 N HN 0.186 nan 8.380 nan 0.000 0.430 602 S N 0.166 115.893 115.700 0.045 0.000 2.605 602 S HA 0.206 4.678 4.470 0.004 0.000 0.217 602 S C 0.946 175.576 174.600 0.050 0.000 0.958 602 S CA -0.099 58.126 58.200 0.041 0.000 0.919 602 S CB 0.820 64.042 63.200 0.037 0.000 0.780 602 S HN 0.177 nan 8.310 nan 0.000 0.507 603 R N -0.205 120.342 120.500 0.078 0.000 3.006 603 R HA 0.378 4.720 4.340 0.004 0.000 0.150 603 R C 0.732 177.093 176.300 0.101 0.000 1.285 603 R CA -0.539 55.630 56.100 0.115 0.000 0.813 603 R CB -0.909 29.513 30.300 0.203 0.000 1.582 603 R HN 0.164 nan 8.270 nan 0.000 0.441 604 Y N 1.575 121.996 120.300 0.203 0.000 2.421 604 Y HA -0.039 4.513 4.550 0.004 0.000 0.292 604 Y C 0.723 176.697 175.900 0.124 0.000 1.136 604 Y CA 1.346 59.560 58.100 0.189 0.000 1.255 604 Y CB -0.142 38.496 38.460 0.295 0.000 0.991 604 Y HN 0.554 nan 8.280 nan 0.000 0.552 605 N N 0.831 119.683 118.700 0.253 0.000 2.708 605 N HA -0.213 4.530 4.740 0.004 0.000 0.255 605 N C 0.333 175.933 175.510 0.150 0.000 1.046 605 N CA 0.394 53.541 53.050 0.162 0.000 0.715 605 N CB -1.068 37.484 38.487 0.108 0.000 0.895 605 N HN 0.615 nan 8.380 nan 0.000 0.545 606 I N -2.637 118.027 120.570 0.157 0.000 3.883 606 I HA 0.094 4.266 4.170 0.004 0.000 0.326 606 I C 1.815 178.003 176.117 0.119 0.000 1.283 606 I CA -0.439 60.923 61.300 0.103 0.000 1.161 606 I CB -0.013 38.002 38.000 0.026 0.000 1.012 606 I HN 0.185 nan 8.210 nan 0.000 0.421 607 L N 1.229 122.545 121.223 0.157 0.000 1.990 607 L HA -0.196 4.146 4.340 0.004 0.000 0.213 607 L C 2.715 179.764 176.870 0.298 0.000 1.072 607 L CA 1.919 56.884 54.840 0.209 0.000 0.755 607 L CB -0.494 41.662 42.059 0.162 0.000 0.889 607 L HN 0.367 nan 8.230 nan 0.000 0.432 608 E N -0.443 119.925 120.200 0.280 0.000 2.031 608 E HA -0.290 4.063 4.350 0.004 0.000 0.193 608 E C 2.082 178.701 176.600 0.032 0.000 0.994 608 E CA 1.349 57.860 56.400 0.184 0.000 0.800 608 E CB -0.132 29.631 29.700 0.106 0.000 0.752 608 E HN 0.449 nan 8.360 nan 0.000 0.447 609 E N 0.625 120.835 120.200 0.017 0.000 2.085 609 E HA -0.192 4.160 4.350 0.004 0.000 0.194 609 E C 2.175 178.723 176.600 -0.086 0.000 0.994 609 E CA 1.228 57.597 56.400 -0.052 0.000 0.801 609 E CB 0.164 29.838 29.700 -0.043 0.000 0.743 609 E HN 0.047 nan 8.360 nan 0.000 0.453 610 V N 0.986 120.897 119.914 -0.005 0.000 2.358 610 V HA -0.231 3.892 4.120 0.004 0.000 0.246 610 V C 2.421 178.517 176.094 0.002 0.000 1.047 610 V CA 1.677 64.001 62.300 0.041 0.000 1.035 610 V CB -0.672 31.270 31.823 0.199 0.000 0.658 610 V HN 0.387 nan 8.190 nan 0.000 0.452 611 A N -0.419 122.442 122.820 0.069 0.000 1.933 611 A HA -0.203 4.119 4.320 0.004 0.000 0.218 611 A C 2.305 179.800 177.584 -0.148 0.000 1.175 611 A CA 1.685 53.755 52.037 0.056 0.000 0.628 611 A CB -0.367 18.770 19.000 0.228 0.000 0.814 611 A HN 0.516 nan 8.150 nan 0.000 0.444 612 K N -0.100 120.174 120.400 -0.211 0.000 1.985 612 K HA -0.135 4.188 4.320 0.004 0.000 0.210 612 K C 1.852 178.231 176.600 -0.367 0.000 1.047 612 K CA 1.423 57.546 56.287 -0.272 0.000 0.932 612 K CB -0.222 32.133 32.500 -0.242 0.000 0.716 612 K HN 0.270 nan 8.250 nan 0.000 0.439 613 K N 0.601 120.687 120.400 -0.525 0.000 2.211 613 K HA -0.090 4.232 4.320 0.004 0.000 0.204 613 K C 1.870 177.865 176.600 -1.008 0.000 1.047 613 K CA 1.220 56.924 56.287 -0.972 0.000 0.935 613 K CB -0.174 31.363 32.500 -1.604 0.000 0.728 613 K HN 0.296 nan 8.250 nan 0.000 0.452 614 M N 0.376 119.633 119.600 -0.573 0.000 2.618 614 M HA -0.050 4.433 4.480 0.004 0.000 0.240 614 M C -0.259 175.907 176.300 -0.223 0.000 1.123 614 M CA 0.249 55.356 55.300 -0.323 0.000 1.060 614 M CB -0.320 32.209 32.600 -0.120 0.000 1.535 614 M HN 0.031 nan 8.290 nan 0.000 0.507 615 D N 1.714 121.963 120.400 -0.252 0.000 2.686 615 D HA -0.165 4.478 4.640 0.004 0.000 0.235 615 D C -0.767 175.461 176.300 -0.120 0.000 1.160 615 D CA 0.421 54.312 54.000 -0.183 0.000 0.645 615 D CB -0.809 39.898 40.800 -0.155 0.000 1.039 615 D HN 0.311 nan 8.370 nan 0.000 0.423 616 L N -0.071 121.087 121.223 -0.109 0.000 2.466 616 L HA 0.267 4.609 4.340 0.004 0.000 0.257 616 L C 1.038 177.844 176.870 -0.107 0.000 1.189 616 L CA -0.546 54.267 54.840 -0.045 0.000 0.813 616 L CB 0.406 42.502 42.059 0.062 0.000 1.118 616 L HN 0.095 nan 8.230 nan 0.000 0.471 617 D N 1.679 122.050 120.400 -0.048 0.000 2.374 617 D HA 0.136 4.778 4.640 0.004 0.000 0.240 617 D C 0.309 176.505 176.300 -0.175 0.000 1.229 617 D CA 0.275 54.227 54.000 -0.081 0.000 0.895 617 D CB 0.868 41.665 40.800 -0.005 0.000 1.046 617 D HN 0.355 nan 8.370 nan 0.000 0.498 618 M N 2.768 122.125 119.600 -0.405 0.000 2.383 618 M HA 0.165 4.647 4.480 0.004 0.000 0.247 618 M C 1.594 177.668 176.300 -0.376 0.000 1.117 618 M CA -0.113 54.678 55.300 -0.849 0.000 0.995 618 M CB 0.568 32.522 32.600 -1.076 0.000 1.480 618 M HN 0.210 nan 8.290 nan 0.000 0.485 619 R N 1.494 121.899 120.500 -0.158 0.000 2.153 619 R HA 0.008 4.351 4.340 0.004 0.000 0.218 619 R C 0.068 176.389 176.300 0.035 0.000 1.072 619 R CA 0.808 56.874 56.100 -0.057 0.000 0.990 619 R CB 0.042 30.314 30.300 -0.047 0.000 0.889 619 R HN 0.317 nan 8.270 nan 0.000 0.452 620 K N -0.458 120.003 120.400 0.102 0.000 2.468 620 K HA 0.227 4.549 4.320 0.004 0.000 0.252 620 K C 0.373 177.132 176.600 0.265 0.000 0.932 620 K CA -0.445 55.932 56.287 0.150 0.000 0.794 620 K CB 1.872 34.427 32.500 0.092 0.000 1.241 620 K HN -0.167 nan 8.250 nan 0.000 0.428 621 T N -1.742 112.942 114.554 0.216 0.000 2.803 621 T HA -0.233 4.119 4.350 0.004 0.000 0.269 621 T C 1.843 176.586 174.700 0.071 0.000 1.052 621 T CA 1.852 64.034 62.100 0.136 0.000 1.136 621 T CB -0.466 68.426 68.868 0.039 0.000 0.864 621 T HN 0.661 nan 8.240 nan 0.000 0.467 622 S N 1.782 117.531 115.700 0.082 0.000 2.555 622 S HA -0.037 4.436 4.470 0.004 0.000 0.230 622 S C 2.143 176.786 174.600 0.071 0.000 0.978 622 S CA 0.798 59.030 58.200 0.054 0.000 0.934 622 S CB -0.833 62.393 63.200 0.044 0.000 0.766 622 S HN 0.782 nan 8.310 nan 0.000 0.533 623 S N 1.944 117.720 115.700 0.127 0.000 2.481 623 S HA 0.122 4.594 4.470 0.004 0.000 0.231 623 S C 1.066 175.743 174.600 0.128 0.000 0.996 623 S CA 0.513 58.800 58.200 0.144 0.000 0.942 623 S CB -1.055 62.271 63.200 0.209 0.000 0.768 623 S HN 0.722 nan 8.310 nan 0.000 0.520 624 L N 0.478 121.740 121.223 0.065 0.000 3.865 624 L HA -0.174 4.169 4.340 0.004 0.000 0.408 624 L C 1.613 178.483 176.870 -0.000 0.000 1.209 624 L CA 0.740 55.562 54.840 -0.031 0.000 0.940 624 L CB -2.703 39.352 42.059 -0.006 0.000 1.971 624 L HN 0.752 nan 8.230 nan 0.000 0.899 625 W N 0.190 121.502 121.300 0.020 0.000 2.363 625 W HA -0.156 4.507 4.660 0.004 0.000 0.296 625 W C 1.739 178.277 176.519 0.031 0.000 1.212 625 W CA 1.362 58.720 57.345 0.021 0.000 1.260 625 W CB -0.700 28.764 29.460 0.007 0.000 1.131 625 W HN 0.264 nan 8.180 nan 0.000 0.530 626 K N 1.054 120.987 120.400 -0.779 0.000 2.057 626 K HA -0.164 4.158 4.320 0.004 0.000 0.207 626 K C 1.538 178.000 176.600 -0.230 0.000 1.049 626 K CA 2.380 58.264 56.287 -0.671 0.000 0.931 626 K CB -0.363 31.585 32.500 -0.921 0.000 0.714 626 K HN 0.061 nan 8.250 nan 0.000 0.440 627 D N 0.553 120.839 120.400 -0.190 0.000 2.144 627 D HA -0.148 4.495 4.640 0.004 0.000 0.199 627 D C 2.005 178.311 176.300 0.010 0.000 0.984 627 D CA 1.017 54.972 54.000 -0.076 0.000 0.834 627 D CB 0.039 40.801 40.800 -0.064 0.000 0.955 627 D HN 0.203 nan 8.370 nan 0.000 0.465 628 Q N 0.190 120.021 119.800 0.052 0.000 2.016 628 Q HA -0.071 4.272 4.340 0.004 0.000 0.200 628 Q C 2.360 178.457 176.000 0.163 0.000 0.978 628 Q CA 1.308 57.183 55.803 0.119 0.000 0.833 628 Q CB -0.207 28.621 28.738 0.150 0.000 0.895 628 Q HN 0.312 nan 8.270 nan 0.000 0.427 629 A N 0.938 123.868 122.820 0.184 0.000 1.972 629 A HA -0.172 4.151 4.320 0.004 0.000 0.219 629 A C 2.051 179.757 177.584 0.203 0.000 1.169 629 A CA 1.031 53.207 52.037 0.232 0.000 0.635 629 A CB -0.558 18.600 19.000 0.264 0.000 0.810 629 A HN 0.331 nan 8.150 nan 0.000 0.446 630 L N 0.066 121.362 121.223 0.121 0.000 2.017 630 L HA -0.127 4.216 4.340 0.004 0.000 0.208 630 L C 2.386 179.318 176.870 0.103 0.000 1.073 630 L CA 2.115 57.008 54.840 0.089 0.000 0.745 630 L CB -0.609 41.458 42.059 0.013 0.000 0.894 630 L HN 0.159 nan 8.230 nan 0.000 0.432 631 V N -0.088 119.887 119.914 0.102 0.000 2.343 631 V HA -0.240 3.882 4.120 0.004 0.000 0.247 631 V C 2.662 178.845 176.094 0.149 0.000 1.051 631 V CA 1.798 64.164 62.300 0.110 0.000 1.036 631 V CB -0.833 31.055 31.823 0.108 0.000 0.654 631 V HN 0.462 nan 8.190 nan 0.000 0.451 632 E N 0.021 120.351 120.200 0.217 0.000 2.077 632 E HA -0.158 4.194 4.350 0.004 0.000 0.193 632 E C 2.146 178.887 176.600 0.235 0.000 0.989 632 E CA 1.305 57.883 56.400 0.297 0.000 0.800 632 E CB -0.338 29.608 29.700 0.410 0.000 0.746 632 E HN 0.587 nan 8.360 nan 0.000 0.452 633 I N 1.645 122.375 120.570 0.266 0.000 2.226 633 I HA -0.251 3.921 4.170 0.004 0.000 0.245 633 I C 2.124 178.326 176.117 0.142 0.000 1.100 633 I CA 0.845 62.322 61.300 0.295 0.000 1.374 633 I CB -0.229 38.000 38.000 0.382 0.000 1.057 633 I HN 0.065 nan 8.210 nan 0.000 0.413 634 N N 0.708 119.466 118.700 0.097 0.000 2.244 634 N HA -0.093 4.649 4.740 0.004 0.000 0.183 634 N C 2.004 177.514 175.510 -0.000 0.000 1.016 634 N CA 1.257 54.323 53.050 0.027 0.000 0.866 634 N CB -0.026 38.472 38.487 0.019 0.000 0.980 634 N HN 0.341 nan 8.380 nan 0.000 0.430 635 I N 1.465 122.031 120.570 -0.006 0.000 2.163 635 I HA -0.266 3.906 4.170 0.004 0.000 0.243 635 I C 2.463 178.479 176.117 -0.168 0.000 1.085 635 I CA 0.993 62.233 61.300 -0.100 0.000 1.347 635 I CB -0.251 37.649 38.000 -0.167 0.000 1.044 635 I HN 0.064 nan 8.210 nan 0.000 0.408 636 A N 0.214 122.909 122.820 -0.209 0.000 1.877 636 A HA -0.165 4.157 4.320 0.004 0.000 0.216 636 A C 2.428 179.989 177.584 -0.038 0.000 1.186 636 A CA 1.852 53.726 52.037 -0.272 0.000 0.620 636 A CB -1.004 17.551 19.000 -0.742 0.000 0.822 636 A HN 0.242 nan 8.150 nan 0.000 0.443 637 V N -0.025 119.890 119.914 0.001 0.000 2.295 637 V HA -0.265 3.857 4.120 0.004 0.000 0.246 637 V C 2.589 178.698 176.094 0.025 0.000 1.049 637 V CA 2.071 64.389 62.300 0.031 0.000 1.024 637 V CB -0.748 31.003 31.823 -0.120 0.000 0.648 637 V HN 0.565 nan 8.190 nan 0.000 0.447 638 L N -1.391 119.820 121.223 -0.020 0.000 2.056 638 L HA -0.196 4.146 4.340 0.004 0.000 0.207 638 L C 2.493 179.413 176.870 0.085 0.000 1.078 638 L CA 1.936 56.780 54.840 0.006 0.000 0.749 638 L CB -0.712 41.344 42.059 -0.005 0.000 0.901 638 L HN 0.421 nan 8.230 nan 0.000 0.433 639 Y N 0.324 120.585 120.300 -0.064 0.000 2.224 639 Y HA -0.254 4.299 4.550 0.004 0.000 0.289 639 Y C 2.653 178.545 175.900 -0.013 0.000 1.146 639 Y CA 1.685 59.736 58.100 -0.081 0.000 1.182 639 Y CB -0.175 38.169 38.460 -0.193 0.000 0.983 639 Y HN 0.069 nan 8.280 nan 0.000 0.524 640 S N -0.099 115.594 115.700 -0.012 0.000 2.371 640 S HA -0.101 4.372 4.470 0.004 0.000 0.224 640 S C 1.721 176.304 174.600 -0.029 0.000 1.029 640 S CA 1.141 59.302 58.200 -0.065 0.000 0.978 640 S CB -0.619 62.650 63.200 0.115 0.000 0.833 640 S HN 0.411 nan 8.310 nan 0.000 0.466 641 F N 2.173 122.068 119.950 -0.092 0.000 2.075 641 F HA -0.112 4.417 4.527 0.004 0.000 0.297 641 F C 2.676 178.421 175.800 -0.092 0.000 1.113 641 F CA 1.240 59.207 58.000 -0.055 0.000 1.218 641 F CB -0.816 38.180 39.000 -0.008 0.000 0.984 641 F HN 0.194 nan 8.300 nan 0.000 0.472 642 Q N -0.590 119.251 119.800 0.068 0.000 2.135 642 Q HA -0.174 4.168 4.340 0.004 0.000 0.204 642 Q C 2.321 178.249 176.000 -0.118 0.000 0.981 642 Q CA 1.894 57.681 55.803 -0.028 0.000 0.856 642 Q CB -0.399 28.325 28.738 -0.024 0.000 0.902 642 Q HN 0.271 nan 8.270 nan 0.000 0.425 643 S N 0.892 116.447 115.700 -0.242 0.000 2.399 643 S HA -0.118 4.354 4.470 0.004 0.000 0.231 643 S C 0.895 175.384 174.600 -0.185 0.000 1.022 643 S CA 1.225 59.255 58.200 -0.284 0.000 0.983 643 S CB -0.045 62.849 63.200 -0.510 0.000 0.803 643 S HN 0.320 nan 8.310 nan 0.000 0.480 644 D N 0.452 120.751 120.400 -0.168 0.000 2.349 644 D HA 0.166 4.808 4.640 0.004 0.000 0.214 644 D C 0.047 176.277 176.300 -0.115 0.000 1.063 644 D CA 0.099 54.014 54.000 -0.143 0.000 0.847 644 D CB 0.063 40.756 40.800 -0.179 0.000 0.933 644 D HN 0.251 nan 8.370 nan 0.000 0.513 645 K N -0.453 119.890 120.400 -0.094 0.000 3.117 645 K HA -0.130 4.193 4.320 0.004 0.000 0.269 645 K C -0.706 175.858 176.600 -0.061 0.000 1.098 645 K CA 0.129 56.374 56.287 -0.070 0.000 0.785 645 K CB -1.872 30.588 32.500 -0.067 0.000 1.242 645 K HN 0.040 nan 8.250 nan 0.000 0.491 646 V N 1.430 121.312 119.914 -0.053 0.000 2.394 646 V HA 0.125 4.247 4.120 0.004 0.000 0.282 646 V C 0.903 177.066 176.094 0.114 0.000 1.031 646 V CA -0.568 61.724 62.300 -0.014 0.000 0.881 646 V CB 1.762 33.478 31.823 -0.177 0.000 0.982 646 V HN 0.204 nan 8.190 nan 0.000 0.451 647 T N 6.626 121.220 114.554 0.065 0.000 2.871 647 T HA 0.370 4.723 4.350 0.004 0.000 0.296 647 T C -0.242 174.564 174.700 0.178 0.000 0.998 647 T CA 0.862 62.944 62.100 -0.030 0.000 1.162 647 T CB 0.017 68.716 68.868 -0.280 0.000 0.947 647 T HN 0.561 nan 8.240 nan 0.000 0.536 648 I N 2.636 123.258 120.570 0.086 0.000 3.004 648 I HA 0.671 4.843 4.170 0.004 0.000 0.305 648 I C -1.442 174.727 176.117 0.087 0.000 1.312 648 I CA -1.002 60.384 61.300 0.142 0.000 0.992 648 I CB 2.050 40.076 38.000 0.044 0.000 1.282 648 I HN 0.437 nan 8.210 nan 0.000 0.449 649 V N 4.759 124.776 119.914 0.173 0.000 2.735 649 V HA 0.517 4.639 4.120 0.004 0.000 0.310 649 V C -1.200 174.954 176.094 0.100 0.000 1.061 649 V CA -0.295 62.097 62.300 0.153 0.000 0.913 649 V CB 2.198 34.191 31.823 0.284 0.000 1.005 649 V HN 0.888 nan 8.190 nan 0.000 0.428 650 D N 3.649 124.085 120.400 0.060 0.000 2.383 650 D HA 0.219 4.862 4.640 0.004 0.000 0.248 650 D C 1.225 177.535 176.300 0.016 0.000 1.170 650 D CA 0.130 54.146 54.000 0.027 0.000 0.977 650 D CB 0.455 41.238 40.800 -0.029 0.000 1.120 650 D HN 0.722 nan 8.370 nan 0.000 0.481 651 H N -0.554 118.454 119.070 -0.103 0.000 2.457 651 H HA -0.111 4.447 4.556 0.004 0.000 0.294 651 H C 1.023 176.258 175.328 -0.155 0.000 1.064 651 H CA 1.173 57.127 56.048 -0.156 0.000 1.330 651 H CB -0.541 29.074 29.762 -0.245 0.000 1.395 651 H HN 0.497 nan 8.280 nan 0.000 0.541 652 H N 0.963 119.859 119.070 -0.290 0.000 2.299 652 H HA -0.088 4.470 4.556 0.004 0.000 0.302 652 H C 2.531 177.844 175.328 -0.024 0.000 1.078 652 H CA 1.624 57.584 56.048 -0.146 0.000 1.323 652 H CB -0.184 29.456 29.762 -0.204 0.000 1.381 652 H HN 0.442 nan 8.280 nan 0.000 0.498 653 S N 0.744 116.502 115.700 0.097 0.000 2.368 653 S HA -0.079 4.394 4.470 0.004 0.000 0.224 653 S C 2.446 177.120 174.600 0.122 0.000 1.029 653 S CA 1.088 59.346 58.200 0.098 0.000 0.988 653 S CB -0.297 62.950 63.200 0.078 0.000 0.838 653 S HN 0.431 nan 8.310 nan 0.000 0.462 654 A N 1.152 124.047 122.820 0.126 0.000 1.940 654 A HA -0.080 4.242 4.320 0.004 0.000 0.219 654 A C 2.512 180.204 177.584 0.180 0.000 1.176 654 A CA 2.451 54.583 52.037 0.159 0.000 0.631 654 A CB -1.677 17.410 19.000 0.146 0.000 0.814 654 A HN 0.825 nan 8.150 nan 0.000 0.446 655 T N -2.209 112.437 114.554 0.152 0.000 2.812 655 T HA -0.104 4.248 4.350 0.004 0.000 0.264 655 T C 1.769 176.604 174.700 0.225 0.000 1.042 655 T CA 1.304 63.515 62.100 0.186 0.000 1.140 655 T CB -0.341 68.604 68.868 0.129 0.000 0.870 655 T HN 0.617 nan 8.240 nan 0.000 0.445 656 E N 1.272 121.576 120.200 0.173 0.000 2.058 656 E HA -0.171 4.181 4.350 0.004 0.000 0.194 656 E C 2.369 179.058 176.600 0.149 0.000 0.997 656 E CA 1.478 57.967 56.400 0.147 0.000 0.801 656 E CB -0.299 29.469 29.700 0.113 0.000 0.746 656 E HN 0.502 nan 8.360 nan 0.000 0.450 657 S N 0.056 115.852 115.700 0.161 0.000 2.370 657 S HA -0.174 4.298 4.470 0.004 0.000 0.226 657 S C 1.519 176.238 174.600 0.198 0.000 1.033 657 S CA 1.246 59.541 58.200 0.159 0.000 1.011 657 S CB -0.495 62.802 63.200 0.163 0.000 0.852 657 S HN 0.399 nan 8.310 nan 0.000 0.457 658 F N 2.180 122.202 119.950 0.120 0.000 2.126 658 F HA -0.126 4.403 4.527 0.003 0.000 0.299 658 F C 1.853 177.751 175.800 0.163 0.000 1.096 658 F CA 1.073 59.164 58.000 0.152 0.000 1.255 658 F CB -0.228 38.846 39.000 0.124 0.000 0.997 658 F HN 0.107 nan 8.300 nan 0.000 0.479 659 I N 0.666 121.300 120.570 0.107 0.000 2.179 659 I HA -0.279 3.893 4.170 0.004 0.000 0.242 659 I C 2.231 178.310 176.117 -0.063 0.000 1.088 659 I CA 1.487 62.791 61.300 0.006 0.000 1.357 659 I CB -1.276 36.788 38.000 0.107 0.000 1.051 659 I HN 0.202 nan 8.210 nan 0.000 0.409 660 K N -0.403 119.998 120.400 0.002 0.000 2.032 660 K HA -0.263 4.059 4.320 0.004 0.000 0.209 660 K C 2.186 178.779 176.600 -0.011 0.000 1.048 660 K CA 1.731 58.021 56.287 0.006 0.000 0.927 660 K CB -0.469 32.056 32.500 0.042 0.000 0.712 660 K HN 0.322 nan 8.250 nan 0.000 0.441 661 H N 0.937 119.932 119.070 -0.125 0.000 2.352 661 H HA -0.086 4.472 4.556 0.004 0.000 0.299 661 H C 2.030 177.237 175.328 -0.202 0.000 1.097 661 H CA 2.063 58.024 56.048 -0.145 0.000 1.311 661 H CB -0.057 29.608 29.762 -0.160 0.000 1.377 661 H HN 0.103 nan 8.280 nan 0.000 0.504 662 M N 0.073 119.382 119.600 -0.484 0.000 2.086 662 M HA -0.156 4.327 4.480 0.004 0.000 0.261 662 M C 1.923 178.158 176.300 -0.108 0.000 1.067 662 M CA 2.056 57.103 55.300 -0.422 0.000 1.116 662 M CB -0.022 32.302 32.600 -0.460 0.000 1.348 662 M HN 0.442 nan 8.290 nan 0.000 0.407 663 E N 0.127 120.261 120.200 -0.111 0.000 2.058 663 E HA -0.251 4.101 4.350 0.004 0.000 0.194 663 E C 1.720 178.316 176.600 -0.006 0.000 0.997 663 E CA 1.522 57.892 56.400 -0.050 0.000 0.801 663 E CB -0.413 29.250 29.700 -0.062 0.000 0.746 663 E HN 0.548 nan 8.360 nan 0.000 0.450 664 N N 1.032 119.703 118.700 -0.047 0.000 2.061 664 N HA -0.204 4.538 4.740 0.004 0.000 0.193 664 N C 1.682 177.168 175.510 -0.040 0.000 1.030 664 N CA 1.352 54.385 53.050 -0.028 0.000 0.856 664 N CB -0.004 38.477 38.487 -0.012 0.000 1.023 664 N HN 0.103 nan 8.380 nan 0.000 0.424 665 E N -0.582 119.532 120.200 -0.143 0.000 2.085 665 E HA -0.197 4.155 4.350 0.004 0.000 0.194 665 E C 1.957 178.498 176.600 -0.099 0.000 0.994 665 E CA 0.993 57.283 56.400 -0.182 0.000 0.801 665 E CB -0.499 28.962 29.700 -0.398 0.000 0.743 665 E HN 0.561 nan 8.360 nan 0.000 0.453 666 Y N 0.946 121.180 120.300 -0.111 0.000 2.165 666 Y HA -0.200 4.353 4.550 0.004 0.000 0.286 666 Y C 2.679 178.562 175.900 -0.028 0.000 1.155 666 Y CA 1.570 59.644 58.100 -0.043 0.000 1.164 666 Y CB -0.194 38.249 38.460 -0.029 0.000 0.978 666 Y HN -0.051 nan 8.280 nan 0.000 0.513 667 R N -0.667 119.900 120.500 0.112 0.000 2.066 667 R HA -0.137 4.205 4.340 0.004 0.000 0.232 667 R C 2.537 178.855 176.300 0.029 0.000 1.131 667 R CA 1.741 57.877 56.100 0.060 0.000 0.955 667 R CB -1.056 29.266 30.300 0.037 0.000 0.851 667 R HN 0.594 nan 8.270 nan 0.000 0.432 668 C N -1.616 117.693 119.300 0.014 0.000 2.518 668 C HA 0.307 4.769 4.460 0.004 0.000 0.283 668 C C 2.301 177.287 174.990 -0.007 0.000 1.351 668 C CA -0.065 58.959 59.018 0.010 0.000 1.745 668 C CB -0.248 27.508 27.740 0.027 0.000 2.107 668 C HN 0.330 nan 8.230 nan 0.000 0.502 669 R N 0.472 120.949 120.500 -0.038 0.000 2.254 669 R HA 0.304 4.647 4.340 0.004 0.000 0.193 669 R C 1.683 177.932 176.300 -0.084 0.000 0.929 669 R CA 0.973 57.034 56.100 -0.066 0.000 1.038 669 R CB 0.209 30.441 30.300 -0.113 0.000 1.009 669 R HN 0.730 nan 8.270 nan 0.000 0.512 670 G N -0.506 108.242 108.800 -0.088 0.000 2.159 670 G HA2 -0.148 3.814 3.960 0.004 0.000 0.227 670 G HA3 -0.148 3.814 3.960 0.004 0.000 0.227 670 G C 0.090 174.852 174.900 -0.231 0.000 0.986 670 G CA -0.085 44.964 45.100 -0.085 0.000 0.651 670 G HN 0.777 nan 8.290 nan 0.000 0.523 671 G N -2.258 106.266 108.800 -0.459 0.000 2.325 671 G HA2 0.549 4.511 3.960 0.004 0.000 0.297 671 G HA3 0.549 4.511 3.960 0.004 0.000 0.297 671 G C -1.025 173.496 174.900 -0.633 0.000 1.448 671 G CA 0.337 44.934 45.100 -0.838 0.000 0.838 671 G HN 1.738 nan 8.290 nan 0.000 0.579 672 C N 2.500 121.454 119.300 -0.576 0.000 2.892 672 C HA 0.693 5.155 4.460 0.004 0.000 0.360 672 C C -2.488 172.407 174.990 -0.158 0.000 1.054 672 C CA -1.328 57.546 59.018 -0.241 0.000 1.326 672 C CB 0.906 28.560 27.740 -0.143 0.000 1.806 672 C HN 0.656 nan 8.230 nan 0.000 0.490 673 P HA 0.411 nan 4.420 nan 0.000 0.271 673 P C -0.676 176.531 177.300 -0.155 0.000 1.216 673 P CA 0.526 63.251 63.100 -0.626 0.000 0.771 673 P CB 1.146 32.291 31.700 -0.925 0.000 0.864 674 A N 2.296 125.100 122.820 -0.027 0.000 2.488 674 A HA 0.421 4.743 4.320 0.004 0.000 0.298 674 A C -1.132 176.525 177.584 0.122 0.000 1.044 674 A CA -0.525 51.591 52.037 0.131 0.000 0.693 674 A CB 1.295 20.508 19.000 0.355 0.000 1.272 674 A HN 0.450 nan 8.150 nan 0.000 0.402 675 D N 2.011 122.474 120.400 0.105 0.000 2.473 675 D HA 0.133 4.776 4.640 0.004 0.000 0.226 675 D C 0.767 177.226 176.300 0.266 0.000 1.089 675 D CA -0.523 53.576 54.000 0.165 0.000 0.883 675 D CB 0.321 41.171 40.800 0.084 0.000 1.029 675 D HN 0.614 nan 8.370 nan 0.000 0.517 676 W N 3.894 125.248 121.300 0.089 0.000 2.321 676 W HA -0.263 4.400 4.660 0.004 0.000 0.306 676 W C 1.623 178.185 176.519 0.073 0.000 1.217 676 W CA 1.102 58.484 57.345 0.061 0.000 1.257 676 W CB 0.112 29.586 29.460 0.024 0.000 1.145 676 W HN 0.290 nan 8.180 nan 0.000 0.509 677 V N -0.353 119.899 119.914 0.564 0.000 2.453 677 V HA -0.320 3.802 4.120 0.004 0.000 0.252 677 V C 1.497 177.691 176.094 0.167 0.000 1.068 677 V CA 2.151 64.707 62.300 0.427 0.000 1.070 677 V CB -0.851 31.218 31.823 0.410 0.000 0.664 677 V HN 0.334 nan 8.190 nan 0.000 0.461 678 W N -1.653 119.658 121.300 0.018 0.000 2.683 678 W HA 0.239 4.901 4.660 0.004 0.000 0.267 678 W C 2.179 178.616 176.519 -0.137 0.000 1.243 678 W CA -0.061 57.261 57.345 -0.038 0.000 1.380 678 W CB -0.116 29.343 29.460 -0.001 0.000 1.063 678 W HN 0.050 nan 8.180 nan 0.000 0.599 679 I N 0.120 120.681 120.570 -0.015 0.000 2.252 679 I HA -0.101 4.071 4.170 0.004 0.000 0.245 679 I C 0.700 176.637 176.117 -0.300 0.000 1.102 679 I CA 0.851 62.013 61.300 -0.230 0.000 1.385 679 I CB -1.574 36.205 38.000 -0.369 0.000 1.064 679 I HN -0.411 nan 8.210 nan 0.000 0.414 680 V N 4.157 123.797 119.914 -0.458 0.000 2.493 680 V HA 0.008 4.130 4.120 0.004 0.000 0.292 680 V C -1.845 174.079 176.094 -0.282 0.000 1.016 680 V CA -0.814 61.195 62.300 -0.486 0.000 1.097 680 V CB -0.337 30.930 31.823 -0.927 0.000 0.947 680 V HN 0.141 nan 8.190 nan 0.000 0.479 681 P HA 0.137 nan 4.420 nan 0.000 0.269 681 P C -1.910 175.266 177.300 -0.206 0.000 1.215 681 P CA -1.126 61.857 63.100 -0.196 0.000 0.780 681 P CB 0.053 31.636 31.700 -0.195 0.000 0.898 682 P HA 0.053 nan 4.420 nan 0.000 0.249 682 P C -0.011 177.179 177.300 -0.183 0.000 1.229 682 P CA 0.946 63.934 63.100 -0.187 0.000 0.788 682 P CB 0.053 31.640 31.700 -0.188 0.000 1.072 683 M N -4.445 115.007 119.600 -0.246 0.000 2.619 683 M HA 0.565 5.047 4.480 0.004 0.000 0.297 683 M C -0.183 176.001 176.300 -0.194 0.000 1.229 683 M CA -0.658 54.514 55.300 -0.214 0.000 0.860 683 M CB 1.986 34.443 32.600 -0.238 0.000 1.741 683 M HN -0.372 nan 8.290 nan 0.000 0.462 684 S N 0.532 116.173 115.700 -0.099 0.000 3.533 684 S HA -0.178 4.294 4.470 0.004 0.000 0.347 684 S C 1.117 175.687 174.600 -0.050 0.000 1.101 684 S CA 0.819 59.000 58.200 -0.032 0.000 1.009 684 S CB -1.974 61.276 63.200 0.085 0.000 0.916 684 S HN 1.202 nan 8.310 nan 0.000 0.496 685 G N 2.207 110.952 108.800 -0.092 0.000 2.649 685 G HA2 -0.352 3.610 3.960 0.004 0.000 0.220 685 G HA3 -0.352 3.610 3.960 0.004 0.000 0.220 685 G C 1.428 176.217 174.900 -0.184 0.000 1.189 685 G CA 1.624 46.681 45.100 -0.072 0.000 0.777 685 G HN 1.299 nan 8.290 nan 0.000 0.602 686 S N 0.668 116.023 115.700 -0.575 0.000 2.561 686 S HA 0.068 4.540 4.470 0.004 0.000 0.225 686 S C 2.086 176.661 174.600 -0.042 0.000 0.977 686 S CA 0.860 58.569 58.200 -0.818 0.000 0.926 686 S CB -0.354 62.087 63.200 -1.265 0.000 0.769 686 S HN 0.766 nan 8.310 nan 0.000 0.533 687 I N 0.665 121.249 120.570 0.022 0.000 3.793 687 I HA 0.215 4.387 4.170 0.004 0.000 0.315 687 I C 0.443 176.698 176.117 0.231 0.000 1.275 687 I CA -0.203 61.184 61.300 0.145 0.000 1.214 687 I CB -0.629 37.453 38.000 0.137 0.000 1.018 687 I HN 0.210 nan 8.210 nan 0.000 0.439 688 T N -1.480 113.204 114.554 0.217 0.000 2.902 688 T HA 0.463 4.815 4.350 0.004 0.000 0.283 688 T C -1.627 173.254 174.700 0.301 0.000 1.009 688 T CA -1.923 60.316 62.100 0.230 0.000 1.051 688 T CB 1.741 70.692 68.868 0.139 0.000 0.999 688 T HN -0.082 nan 8.240 nan 0.000 0.474 689 P HA -0.039 nan 4.420 nan 0.000 0.223 689 P C 1.812 179.316 177.300 0.339 0.000 1.151 689 P CA 0.706 63.997 63.100 0.317 0.000 0.787 689 P CB -0.322 31.504 31.700 0.210 0.000 0.788 690 V N -3.558 116.501 119.914 0.242 0.000 2.490 690 V HA -0.211 3.911 4.120 0.004 0.000 0.250 690 V C 2.313 178.467 176.094 0.100 0.000 1.061 690 V CA 1.229 63.626 62.300 0.162 0.000 1.064 690 V CB -2.268 29.574 31.823 0.030 0.000 0.670 690 V HN -0.118 nan 8.190 nan 0.000 0.461 691 F N 1.939 121.854 119.950 -0.059 0.000 2.154 691 F HA -0.215 4.314 4.527 0.003 0.000 0.301 691 F C 2.485 178.381 175.800 0.159 0.000 1.087 691 F CA 2.450 60.409 58.000 -0.068 0.000 1.274 691 F CB -0.305 38.558 39.000 -0.228 0.000 1.009 691 F HN 0.307 nan 8.300 nan 0.000 0.485 692 H N -1.413 117.962 119.070 0.508 0.000 2.548 692 H HA 0.087 4.646 4.556 0.003 0.000 0.265 692 H C 0.440 176.007 175.328 0.398 0.000 0.969 692 H CA 0.269 56.583 56.048 0.443 0.000 1.155 692 H CB -0.112 29.893 29.762 0.404 0.000 1.394 692 H HN 0.234 nan 8.280 nan 0.000 0.570 693 Q N 2.117 122.185 119.800 0.445 0.000 2.296 693 Q HA 0.127 4.469 4.340 0.004 0.000 0.257 693 Q C -0.536 175.704 176.000 0.400 0.000 0.942 693 Q CA -0.303 55.715 55.803 0.358 0.000 0.939 693 Q CB 0.668 29.582 28.738 0.294 0.000 1.198 693 Q HN 0.231 nan 8.270 nan 0.000 0.429 694 E N 3.424 123.813 120.200 0.315 0.000 2.413 694 E HA 0.184 4.536 4.350 0.004 0.000 0.263 694 E C -0.472 176.276 176.600 0.246 0.000 1.015 694 E CA 0.462 57.011 56.400 0.248 0.000 0.916 694 E CB 0.699 30.526 29.700 0.211 0.000 0.947 694 E HN 0.600 nan 8.360 nan 0.000 0.440 695 M N 2.186 121.939 119.600 0.255 0.000 2.593 695 M HA 0.449 4.932 4.480 0.004 0.000 0.290 695 M C -1.139 175.297 176.300 0.228 0.000 1.244 695 M CA -0.695 54.774 55.300 0.283 0.000 0.857 695 M CB 1.786 34.598 32.600 0.353 0.000 1.738 695 M HN 0.238 nan 8.290 nan 0.000 0.461 696 L N 1.318 122.691 121.223 0.250 0.000 2.362 696 L HA 0.538 4.880 4.340 0.004 0.000 0.275 696 L C -0.826 176.144 176.870 0.167 0.000 0.998 696 L CA -0.468 54.518 54.840 0.243 0.000 0.820 696 L CB 1.956 44.225 42.059 0.350 0.000 1.270 696 L HN 0.708 nan 8.230 nan 0.000 0.415 697 N N 2.755 121.549 118.700 0.157 0.000 2.392 697 N HA 0.594 5.337 4.740 0.004 0.000 0.283 697 N C -1.771 173.830 175.510 0.152 0.000 1.003 697 N CA -0.381 52.694 53.050 0.043 0.000 0.892 697 N CB 1.491 40.016 38.487 0.064 0.000 1.193 697 N HN 0.502 nan 8.380 nan 0.000 0.487 698 Y N 0.050 120.373 120.300 0.039 0.000 2.656 698 Y HA 0.485 5.037 4.550 0.004 0.000 0.334 698 Y C -1.344 174.563 175.900 0.012 0.000 1.179 698 Y CA -1.329 56.789 58.100 0.029 0.000 1.050 698 Y CB 0.855 39.342 38.460 0.046 0.000 1.308 698 Y HN 0.166 nan 8.280 nan 0.000 0.456 699 R N 2.408 123.023 120.500 0.192 0.000 2.265 699 R HA 0.618 4.960 4.340 0.004 0.000 0.328 699 R C -1.357 175.006 176.300 0.105 0.000 0.969 699 R CA -0.655 55.491 56.100 0.076 0.000 0.832 699 R CB 1.493 31.819 30.300 0.044 0.000 1.139 699 R HN 0.691 nan 8.270 nan 0.000 0.457 700 L N 1.800 123.055 121.223 0.055 0.000 2.330 700 L HA 0.537 4.879 4.340 0.004 0.000 0.271 700 L C 0.618 177.491 176.870 0.004 0.000 1.013 700 L CA -0.848 54.023 54.840 0.052 0.000 0.816 700 L CB 2.140 44.231 42.059 0.052 0.000 1.287 700 L HN 0.635 nan 8.230 nan 0.000 0.435 701 T N -1.133 113.431 114.554 0.017 0.000 2.912 701 T HA 0.601 4.953 4.350 0.004 0.000 0.288 701 T C -2.664 172.065 174.700 0.049 0.000 1.030 701 T CA -2.240 59.860 62.100 -0.000 0.000 1.020 701 T CB 1.705 70.574 68.868 0.002 0.000 1.056 701 T HN 0.192 nan 8.240 nan 0.000 0.480 702 P HA 0.309 nan 4.420 nan 0.000 0.269 702 P C -0.567 176.633 177.300 -0.167 0.000 1.217 702 P CA -0.167 62.881 63.100 -0.087 0.000 0.783 702 P CB 0.447 32.083 31.700 -0.106 0.000 0.898 703 S N 0.360 115.909 115.700 -0.252 0.000 2.579 703 S HA 0.635 5.107 4.470 0.004 0.000 0.272 703 S C -1.288 173.068 174.600 -0.405 0.000 1.141 703 S CA -0.846 57.192 58.200 -0.270 0.000 0.843 703 S CB 0.672 63.790 63.200 -0.136 0.000 1.122 703 S HN 0.122 nan 8.310 nan 0.000 0.468 704 F N 1.564 121.425 119.950 -0.148 0.000 2.408 704 F HA 0.575 5.104 4.527 0.004 0.000 0.344 704 F C 0.937 176.601 175.800 -0.226 0.000 1.112 704 F CA -0.240 57.657 58.000 -0.172 0.000 1.096 704 F CB 1.229 40.090 39.000 -0.231 0.000 1.129 704 F HN 0.506 nan 8.300 nan 0.000 0.486 705 E N 2.402 122.595 120.200 -0.012 0.000 2.336 705 E HA 0.275 4.627 4.350 0.004 0.000 0.267 705 E C -1.191 175.299 176.600 -0.184 0.000 0.906 705 E CA -0.911 55.401 56.400 -0.148 0.000 0.781 705 E CB 2.006 31.675 29.700 -0.053 0.000 1.261 705 E HN 0.462 nan 8.360 nan 0.000 0.436 706 Y N 0.831 121.145 120.300 0.025 0.000 2.314 706 Y HA 0.136 4.688 4.550 0.004 0.000 0.334 706 Y C 1.040 176.933 175.900 -0.013 0.000 1.266 706 Y CA -0.017 58.086 58.100 0.004 0.000 1.391 706 Y CB 0.821 39.273 38.460 -0.014 0.000 1.306 706 Y HN 0.272 nan 8.280 nan 0.000 0.558 707 Q N 1.019 120.906 119.800 0.146 0.000 2.456 707 Q HA 0.557 4.899 4.340 0.004 0.000 0.284 707 Q C -3.031 172.936 176.000 -0.055 0.000 1.061 707 Q CA -2.487 53.332 55.803 0.027 0.000 0.799 707 Q CB 1.696 30.432 28.738 -0.004 0.000 1.445 707 Q HN 0.294 nan 8.270 nan 0.000 0.411 708 P HA 0.097 nan 4.420 nan 0.000 0.271 708 P C -0.765 176.318 177.300 -0.362 0.000 1.218 708 P CA -0.126 62.855 63.100 -0.200 0.000 0.780 708 P CB 0.406 32.002 31.700 -0.173 0.000 0.901 709 D N 3.582 123.656 120.400 -0.543 0.000 2.525 709 D HA -0.031 4.611 4.640 0.004 0.000 0.235 709 D C -1.189 174.450 176.300 -1.100 0.000 1.137 709 D CA -0.696 52.685 54.000 -1.031 0.000 0.868 709 D CB 0.297 40.133 40.800 -1.606 0.000 1.180 709 D HN 0.268 nan 8.370 nan 0.000 0.465 710 P HA -0.085 nan 4.420 nan 0.000 0.222 710 P C 1.412 178.163 177.300 -0.914 0.000 1.153 710 P CA 0.821 63.315 63.100 -1.010 0.000 0.798 710 P CB -0.140 30.705 31.700 -1.426 0.000 0.796 711 W N 0.465 121.285 121.300 -0.801 0.000 2.421 711 W HA -0.004 4.658 4.660 0.004 0.000 0.270 711 W C 1.334 177.865 176.519 0.021 0.000 1.233 711 W CA 0.475 57.687 57.345 -0.221 0.000 1.226 711 W CB -2.178 27.344 29.460 0.103 0.000 1.121 711 W HN -0.161 nan 8.180 nan 0.000 0.579 712 N N 0.522 119.061 118.700 -0.270 0.000 2.300 712 N HA -0.095 4.647 4.740 0.004 0.000 0.179 712 N C 1.717 177.204 175.510 -0.038 0.000 1.016 712 N CA 2.486 55.479 53.050 -0.095 0.000 0.876 712 N CB -0.601 37.752 38.487 -0.222 0.000 0.979 712 N HN 0.514 nan 8.380 nan 0.000 0.432 713 T N -3.296 111.200 114.554 -0.097 0.000 3.000 713 T HA 0.039 4.391 4.350 0.004 0.000 0.248 713 T C 0.795 175.493 174.700 -0.002 0.000 1.034 713 T CA -0.177 61.891 62.100 -0.053 0.000 1.060 713 T CB -0.348 68.460 68.868 -0.099 0.000 0.983 713 T HN 0.096 nan 8.240 nan 0.000 0.482 714 H N 1.766 120.774 119.070 -0.104 0.000 3.064 714 H HA 0.329 4.887 4.556 0.004 0.000 0.329 714 H C -0.539 174.727 175.328 -0.103 0.000 1.020 714 H CA -0.093 55.878 56.048 -0.128 0.000 1.402 714 H CB 0.305 29.968 29.762 -0.164 0.000 1.379 714 H HN 0.067 nan 8.280 nan 0.000 0.594 715 V N 7.294 126.755 119.914 -0.755 0.000 2.353 715 V HA -0.000 4.122 4.120 0.004 0.000 0.264 715 V C -0.220 175.426 176.094 -0.746 0.000 1.049 715 V CA -0.491 61.507 62.300 -0.504 0.000 0.896 715 V CB -0.371 31.281 31.823 -0.284 0.000 1.025 715 V HN 0.742 nan 8.190 nan 0.000 0.475 716 W N 5.263 126.413 121.300 -0.249 0.000 2.381 716 W HA 0.235 4.897 4.660 0.004 0.000 0.321 716 W C 1.360 177.851 176.519 -0.048 0.000 1.407 716 W CA -0.195 57.120 57.345 -0.050 0.000 1.274 716 W CB 0.499 30.008 29.460 0.082 0.000 1.310 716 W HN 0.545 nan 8.180 nan 0.000 0.551 717 K N 2.841 123.339 120.400 0.163 0.000 2.128 717 K HA 0.256 4.578 4.320 0.004 0.000 0.202 717 K C 1.163 177.846 176.600 0.139 0.000 1.050 717 K CA 0.805 57.152 56.287 0.100 0.000 0.966 717 K CB -0.198 32.326 32.500 0.041 0.000 0.759 717 K HN 0.712 nan 8.250 nan 0.000 0.454 718 G N 0.000 108.922 108.800 0.204 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.188 45.100 0.147 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925