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 3jt7_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.020 176.300 -0.466 0.000 0.893 299 R CA 0.000 55.896 56.100 -0.340 0.000 0.921 299 R CB 0.000 30.271 30.300 -0.049 0.000 0.687 300 F N 3.292 123.301 119.950 0.098 0.000 2.495 300 F HA 0.562 5.092 4.527 0.004 0.000 0.327 300 F C -0.168 175.683 175.800 0.086 0.000 1.103 300 F CA -0.827 57.241 58.000 0.114 0.000 0.949 300 F CB 1.654 40.690 39.000 0.061 0.000 1.142 300 F HN 0.037 nan 8.300 nan 0.000 0.457 301 L N 3.767 125.144 121.223 0.256 0.000 2.362 301 L HA 0.509 4.851 4.340 0.004 0.000 0.275 301 L C -0.664 176.295 176.870 0.148 0.000 0.998 301 L CA -0.866 54.031 54.840 0.094 0.000 0.820 301 L CB 2.041 44.018 42.059 -0.137 0.000 1.270 301 L HN 0.589 nan 8.230 nan 0.000 0.415 302 K N 3.054 123.513 120.400 0.099 0.000 2.138 302 K HA 0.661 4.983 4.320 0.004 0.000 0.263 302 K C -0.857 175.775 176.600 0.055 0.000 0.965 302 K CA -0.728 55.603 56.287 0.073 0.000 0.868 302 K CB 2.608 35.125 32.500 0.028 0.000 1.083 302 K HN 0.390 nan 8.250 nan 0.000 0.443 303 V N -0.889 119.038 119.914 0.021 0.000 2.680 303 V HA 0.568 4.690 4.120 0.004 0.000 0.309 303 V C -0.665 175.385 176.094 -0.074 0.000 1.052 303 V CA -0.995 61.310 62.300 0.008 0.000 0.908 303 V CB 1.685 33.530 31.823 0.036 0.000 1.001 303 V HN 0.750 nan 8.190 nan 0.000 0.431 304 K N 2.869 123.233 120.400 -0.060 0.000 2.259 304 K HA 0.424 4.747 4.320 0.004 0.000 0.252 304 K C -0.868 175.657 176.600 -0.125 0.000 0.936 304 K CA -0.698 55.465 56.287 -0.207 0.000 0.810 304 K CB 1.708 33.936 32.500 -0.453 0.000 1.143 304 K HN 0.917 nan 8.250 nan 0.000 0.427 305 N N 3.586 122.206 118.700 -0.133 0.000 2.422 305 N HA 0.084 4.826 4.740 0.004 0.000 0.266 305 N C -0.229 175.252 175.510 -0.049 0.000 1.007 305 N CA -0.205 52.859 53.050 0.024 0.000 0.941 305 N CB 0.522 39.038 38.487 0.048 0.000 1.115 305 N HN 0.645 nan 8.380 nan 0.000 0.492 306 W N 1.907 123.288 121.300 0.136 0.000 3.047 306 W HA 0.142 4.804 4.660 0.003 0.000 0.250 306 W C 2.032 178.605 176.519 0.089 0.000 1.314 306 W CA -0.192 57.226 57.345 0.122 0.000 1.540 306 W CB 0.349 29.909 29.460 0.166 0.000 1.127 306 W HN 0.673 nan 8.180 nan 0.000 0.679 307 E N -0.085 120.244 120.200 0.216 0.000 2.166 307 E HA -0.114 4.239 4.350 0.004 0.000 0.192 307 E C 1.842 178.451 176.600 0.016 0.000 0.967 307 E CA 1.741 58.163 56.400 0.037 0.000 0.840 307 E CB 0.075 29.709 29.700 -0.111 0.000 0.795 307 E HN 0.195 nan 8.360 nan 0.000 0.470 308 T N -2.791 111.770 114.554 0.011 0.000 3.001 308 T HA 0.124 4.477 4.350 0.004 0.000 0.251 308 T C 0.340 175.005 174.700 -0.057 0.000 1.040 308 T CA 0.382 62.469 62.100 -0.020 0.000 0.985 308 T CB 0.296 69.155 68.868 -0.015 0.000 1.011 308 T HN 0.031 nan 8.240 nan 0.000 0.509 309 D N 0.271 120.611 120.400 -0.101 0.000 3.059 309 D HA -0.126 4.516 4.640 0.004 0.000 0.213 309 D C -0.079 176.125 176.300 -0.160 0.000 1.144 309 D CA 0.554 54.449 54.000 -0.174 0.000 0.975 309 D CB -2.018 38.700 40.800 -0.138 0.000 1.125 309 D HN 0.456 nan 8.370 nan 0.000 0.412 310 V N 1.053 120.894 119.914 -0.122 0.000 2.540 310 V HA 0.089 4.211 4.120 0.004 0.000 0.297 310 V C 0.922 176.924 176.094 -0.154 0.000 1.024 310 V CA 0.090 62.319 62.300 -0.118 0.000 1.105 310 V CB 1.385 33.154 31.823 -0.092 0.000 0.938 310 V HN -0.042 nan 8.190 nan 0.000 0.482 311 V N 7.379 127.203 119.914 -0.151 0.000 2.417 311 V HA 0.504 4.627 4.120 0.004 0.000 0.291 311 V C -0.007 175.993 176.094 -0.155 0.000 1.024 311 V CA -0.465 61.741 62.300 -0.157 0.000 0.861 311 V CB 1.575 33.315 31.823 -0.138 0.000 0.985 311 V HN 0.624 nan 8.190 nan 0.000 0.436 312 L N 3.370 124.470 121.223 -0.205 0.000 2.319 312 L HA 0.726 5.068 4.340 0.004 0.000 0.267 312 L C -0.026 176.813 176.870 -0.053 0.000 1.011 312 L CA -0.480 54.215 54.840 -0.241 0.000 0.818 312 L CB 2.406 44.025 42.059 -0.734 0.000 1.316 312 L HN 0.514 nan 8.230 nan 0.000 0.432 313 T N -0.080 114.555 114.554 0.135 0.000 2.809 313 T HA 0.216 4.569 4.350 0.004 0.000 0.284 313 T C -0.975 173.980 174.700 0.424 0.000 0.992 313 T CA -0.473 61.769 62.100 0.237 0.000 0.957 313 T CB 1.399 70.336 68.868 0.115 0.000 0.942 313 T HN 0.449 nan 8.240 nan 0.000 0.439 314 D N 2.286 122.939 120.400 0.422 0.000 2.280 314 D HA 0.244 4.887 4.640 0.004 0.000 0.236 314 D C 0.831 177.326 176.300 0.324 0.000 1.082 314 D CA -0.359 53.841 54.000 0.333 0.000 0.834 314 D CB 1.651 42.663 40.800 0.353 0.000 1.100 314 D HN 0.617 nan 8.370 nan 0.000 0.486 315 T N 1.136 115.778 114.554 0.148 0.000 2.969 315 T HA -0.038 4.314 4.350 0.004 0.000 0.250 315 T C 1.889 176.426 174.700 -0.272 0.000 1.021 315 T CA -0.240 61.837 62.100 -0.040 0.000 1.003 315 T CB 0.110 68.978 68.868 0.001 0.000 1.040 315 T HN 0.255 nan 8.240 nan 0.000 0.492 316 L N 3.320 124.450 121.223 -0.156 0.000 2.127 316 L HA -0.140 4.202 4.340 0.004 0.000 0.211 316 L C 2.601 179.251 176.870 -0.366 0.000 1.089 316 L CA 1.970 56.703 54.840 -0.178 0.000 0.757 316 L CB -0.978 41.055 42.059 -0.042 0.000 0.899 316 L HN 0.591 nan 8.230 nan 0.000 0.434 317 H N -1.047 117.651 119.070 -0.621 0.000 2.518 317 H HA -0.182 4.377 4.556 0.005 0.000 0.294 317 H C 1.843 176.861 175.328 -0.516 0.000 1.083 317 H CA 1.633 57.011 56.048 -1.117 0.000 1.264 317 H CB -0.721 28.425 29.762 -1.026 0.000 1.370 317 H HN 0.465 nan 8.280 nan 0.000 0.560 318 L N 0.292 120.966 121.223 -0.916 0.000 2.376 318 L HA -0.046 4.297 4.340 0.004 0.000 0.219 318 L C 1.853 178.546 176.870 -0.295 0.000 1.133 318 L CA 0.660 55.162 54.840 -0.564 0.000 0.816 318 L CB -0.084 41.647 42.059 -0.547 0.000 0.933 318 L HN 0.055 nan 8.230 nan 0.000 0.449 319 K N -0.278 119.970 120.400 -0.253 0.000 2.404 319 K HA 0.140 4.462 4.320 0.004 0.000 0.194 319 K C 0.801 177.357 176.600 -0.073 0.000 1.023 319 K CA 0.072 56.280 56.287 -0.131 0.000 1.094 319 K CB 0.274 32.716 32.500 -0.097 0.000 0.841 319 K HN 0.105 nan 8.250 nan 0.000 0.523 320 S N 1.107 116.750 115.700 -0.095 0.000 2.548 320 S HA 0.119 4.592 4.470 0.004 0.000 0.277 320 S C 1.144 175.744 174.600 0.000 0.000 1.315 320 S CA 0.087 58.286 58.200 -0.001 0.000 1.050 320 S CB 0.818 64.030 63.200 0.019 0.000 0.918 320 S HN 0.405 nan 8.310 nan 0.000 0.497 321 T N 3.495 118.065 114.554 0.026 0.000 3.098 321 T HA 0.310 4.663 4.350 0.004 0.000 0.246 321 T C 0.896 175.613 174.700 0.028 0.000 0.983 321 T CA -0.286 61.825 62.100 0.018 0.000 1.094 321 T CB -0.585 68.293 68.868 0.016 0.000 1.035 321 T HN 0.520 nan 8.240 nan 0.000 0.456 322 L N 1.677 122.922 121.223 0.036 0.000 2.479 322 L HA 0.368 4.711 4.340 0.004 0.000 0.270 322 L C 0.508 177.405 176.870 0.045 0.000 1.236 322 L CA -0.231 54.630 54.840 0.035 0.000 0.823 322 L CB 0.146 42.222 42.059 0.028 0.000 1.098 322 L HN 0.305 nan 8.230 nan 0.000 0.500 323 E N -0.850 119.373 120.200 0.039 0.000 2.227 323 E HA 0.179 4.531 4.350 0.004 0.000 0.268 323 E C 0.333 176.962 176.600 0.048 0.000 0.990 323 E CA -0.074 56.352 56.400 0.043 0.000 0.856 323 E CB 1.656 31.378 29.700 0.035 0.000 1.159 323 E HN 0.719 nan 8.360 nan 0.000 0.401 324 T N -1.769 112.816 114.554 0.053 0.000 3.040 324 T HA 0.233 4.586 4.350 0.004 0.000 0.252 324 T C 1.365 176.095 174.700 0.049 0.000 1.064 324 T CA 0.540 62.673 62.100 0.055 0.000 1.110 324 T CB 0.271 69.178 68.868 0.065 0.000 0.921 324 T HN 0.759 nan 8.240 nan 0.000 0.480 325 G N 0.419 109.246 108.800 0.045 0.000 2.232 325 G HA2 -0.229 3.733 3.960 0.004 0.000 0.226 325 G HA3 -0.229 3.733 3.960 0.004 0.000 0.226 325 G C 0.280 175.205 174.900 0.043 0.000 0.996 325 G CA -0.193 44.933 45.100 0.043 0.000 0.626 325 G HN 0.751 nan 8.290 nan 0.000 0.509 326 C N 1.884 121.210 119.300 0.043 0.000 2.459 326 C HA 0.846 5.309 4.460 0.004 0.000 0.374 326 C C 1.095 176.106 174.990 0.036 0.000 1.241 326 C CA 0.566 59.608 59.018 0.039 0.000 2.352 326 C CB 0.842 28.604 27.740 0.036 0.000 2.490 326 C HN 0.943 nan 8.230 nan 0.000 0.583 327 T N -0.961 113.615 114.554 0.036 0.000 2.858 327 T HA 0.396 4.749 4.350 0.004 0.000 0.285 327 T C 0.387 175.082 174.700 -0.009 0.000 1.052 327 T CA -0.488 61.631 62.100 0.033 0.000 1.009 327 T CB 0.991 69.905 68.868 0.077 0.000 1.241 327 T HN 0.535 nan 8.240 nan 0.000 0.542 328 E N -0.619 119.540 120.200 -0.068 0.000 2.409 328 E HA 0.016 4.369 4.350 0.004 0.000 0.198 328 E C 1.179 177.604 176.600 -0.291 0.000 1.024 328 E CA 1.099 57.382 56.400 -0.194 0.000 0.861 328 E CB -0.273 29.260 29.700 -0.279 0.000 0.788 328 E HN 0.749 nan 8.360 nan 0.000 0.521 329 H N -1.306 117.768 119.070 0.006 0.000 2.654 329 H HA 0.404 4.963 4.556 0.004 0.000 0.264 329 H C -0.071 175.259 175.328 0.005 0.000 0.954 329 H CA 0.030 56.081 56.048 0.005 0.000 1.199 329 H CB 1.191 30.956 29.762 0.005 0.000 1.446 329 H HN -0.009 nan 8.280 nan 0.000 0.516 330 I N 0.351 120.980 120.570 0.097 0.000 2.644 330 I HA 0.212 4.385 4.170 0.004 0.000 0.291 330 I C -1.391 174.749 176.117 0.038 0.000 1.180 330 I CA -0.940 60.398 61.300 0.062 0.000 1.040 330 I CB 1.586 39.625 38.000 0.065 0.000 1.255 330 I HN 0.100 nan 8.210 nan 0.000 0.422 331 C N 7.802 127.117 119.300 0.026 0.000 2.295 331 C HA 0.543 5.005 4.460 0.004 0.000 0.331 331 C C 0.771 175.778 174.990 0.030 0.000 1.280 331 C CA -0.488 58.543 59.018 0.022 0.000 1.746 331 C CB 0.464 28.207 27.740 0.006 0.000 2.328 331 C HN 0.834 nan 8.230 nan 0.000 0.521 332 M N 4.855 124.478 119.600 0.038 0.000 2.576 332 M HA 0.195 4.678 4.480 0.004 0.000 0.322 332 M C 1.777 178.113 176.300 0.060 0.000 1.184 332 M CA 0.058 55.386 55.300 0.047 0.000 0.967 332 M CB 0.059 32.688 32.600 0.047 0.000 1.372 332 M HN 0.994 nan 8.290 nan 0.000 0.509 333 G N 1.225 110.059 108.800 0.058 0.000 2.479 333 G HA2 -0.197 3.765 3.960 0.004 0.000 0.220 333 G HA3 -0.197 3.765 3.960 0.004 0.000 0.220 333 G C 1.407 176.377 174.900 0.118 0.000 1.115 333 G CA 1.413 46.561 45.100 0.081 0.000 0.757 333 G HN 0.578 nan 8.290 nan 0.000 0.560 334 S N -0.385 115.376 115.700 0.103 0.000 2.557 334 S HA 0.361 4.833 4.470 0.004 0.000 0.223 334 S C 0.594 175.270 174.600 0.128 0.000 0.969 334 S CA -0.632 57.646 58.200 0.130 0.000 0.927 334 S CB 0.110 63.368 63.200 0.096 0.000 0.806 334 S HN -0.008 nan 8.310 nan 0.000 0.489 335 I N 2.572 123.207 120.570 0.109 0.000 2.416 335 I HA 0.233 4.405 4.170 0.004 0.000 0.288 335 I C 1.412 177.602 176.117 0.121 0.000 1.051 335 I CA -0.147 61.209 61.300 0.094 0.000 1.375 335 I CB 0.656 38.695 38.000 0.066 0.000 1.407 335 I HN 0.329 nan 8.210 nan 0.000 0.516 336 M N 7.066 126.737 119.600 0.120 0.000 2.086 336 M HA -0.038 4.445 4.480 0.004 0.000 0.261 336 M C 0.287 176.602 176.300 0.025 0.000 1.067 336 M CA 2.066 57.451 55.300 0.140 0.000 1.116 336 M CB 0.169 32.838 32.600 0.116 0.000 1.348 336 M HN 0.461 nan 8.290 nan 0.000 0.407 337 L N 1.631 122.845 121.223 -0.015 0.000 2.433 337 L HA 0.440 4.783 4.340 0.004 0.000 0.256 337 L C -2.128 174.756 176.870 0.025 0.000 1.063 337 L CA -1.726 53.093 54.840 -0.035 0.000 0.922 337 L CB 0.025 42.014 42.059 -0.116 0.000 1.238 337 L HN 0.170 nan 8.230 nan 0.000 0.466 349 R N 3.067 123.569 120.500 0.003 0.000 2.553 349 R HA 0.753 5.096 4.340 0.004 0.000 0.263 349 R C -0.071 176.243 176.300 0.022 0.000 1.066 349 R CA -0.350 55.758 56.100 0.013 0.000 1.135 349 R CB 1.585 31.895 30.300 0.016 0.000 1.148 349 R HN 0.745 nan 8.270 nan 0.000 0.558 350 T N 1.078 115.649 114.554 0.028 0.000 2.918 350 T HA 0.161 4.514 4.350 0.004 0.000 0.283 350 T C 1.100 175.829 174.700 0.048 0.000 1.001 350 T CA -0.807 61.312 62.100 0.033 0.000 1.041 350 T CB 1.408 70.293 68.868 0.028 0.000 1.028 350 T HN 0.406 nan 8.240 nan 0.000 0.511 351 K N 0.971 121.400 120.400 0.048 0.000 2.074 351 K HA -0.234 4.089 4.320 0.004 0.000 0.209 351 K C 1.880 178.525 176.600 0.076 0.000 1.048 351 K CA 1.979 58.304 56.287 0.063 0.000 0.926 351 K CB -0.215 32.309 32.500 0.040 0.000 0.713 351 K HN 0.697 nan 8.250 nan 0.000 0.444 352 D N 1.420 121.853 120.400 0.054 0.000 2.106 352 D HA -0.227 4.415 4.640 0.004 0.000 0.191 352 D C 2.099 178.443 176.300 0.073 0.000 0.997 352 D CA 1.995 56.028 54.000 0.056 0.000 0.834 352 D CB -0.012 40.810 40.800 0.036 0.000 0.956 352 D HN 0.361 nan 8.370 nan 0.000 0.448 353 Q N -0.629 119.207 119.800 0.061 0.000 2.311 353 Q HA -0.059 4.283 4.340 0.004 0.000 0.203 353 Q C 2.267 178.308 176.000 0.069 0.000 0.954 353 Q CA 0.426 56.263 55.803 0.057 0.000 0.885 353 Q CB -0.322 28.440 28.738 0.039 0.000 0.963 353 Q HN 0.362 nan 8.270 nan 0.000 0.471 354 L N 0.533 121.810 121.223 0.089 0.000 2.027 354 L HA -0.026 4.316 4.340 0.004 0.000 0.206 354 L C 2.181 179.116 176.870 0.108 0.000 1.074 354 L CA 1.517 56.422 54.840 0.108 0.000 0.745 354 L CB -0.790 41.350 42.059 0.135 0.000 0.898 354 L HN 0.179 nan 8.230 nan 0.000 0.433 355 F N 1.413 121.367 119.950 0.006 0.000 2.171 355 F HA -0.088 4.441 4.527 0.004 0.000 0.300 355 F C -0.579 175.214 175.800 -0.011 0.000 1.090 355 F CA 1.372 59.354 58.000 -0.030 0.000 1.293 355 F CB -1.476 37.496 39.000 -0.045 0.000 1.013 355 F HN 0.181 nan 8.300 nan 0.000 0.486 356 P HA -0.186 nan 4.420 nan 0.000 0.215 356 P C 2.092 179.326 177.300 -0.109 0.000 1.153 356 P CA 1.717 64.772 63.100 -0.074 0.000 0.853 356 P CB -0.226 31.490 31.700 0.026 0.000 0.788 357 L N -0.798 120.395 121.223 -0.051 0.000 2.056 357 L HA -0.123 4.220 4.340 0.004 0.000 0.207 357 L C 2.708 179.581 176.870 0.005 0.000 1.078 357 L CA 1.559 56.399 54.840 -0.001 0.000 0.749 357 L CB -1.264 40.814 42.059 0.030 0.000 0.901 357 L HN -0.063 nan 8.230 nan 0.000 0.433 358 A N 0.294 123.052 122.820 -0.103 0.000 1.877 358 A HA -0.250 4.072 4.320 0.004 0.000 0.216 358 A C 2.417 179.883 177.584 -0.196 0.000 1.186 358 A CA 1.991 53.941 52.037 -0.145 0.000 0.620 358 A CB -0.446 18.248 19.000 -0.510 0.000 0.822 358 A HN 0.335 nan 8.150 nan 0.000 0.443 359 K N 0.366 120.467 120.400 -0.498 0.000 2.026 359 K HA -0.238 4.085 4.320 0.004 0.000 0.208 359 K C 2.028 178.570 176.600 -0.097 0.000 1.048 359 K CA 1.848 57.887 56.287 -0.413 0.000 0.929 359 K CB -0.255 31.892 32.500 -0.587 0.000 0.713 359 K HN 0.729 nan 8.250 nan 0.000 0.439 360 E N -0.152 120.025 120.200 -0.038 0.000 2.110 360 E HA -0.225 4.127 4.350 0.004 0.000 0.193 360 E C 1.981 178.644 176.600 0.104 0.000 0.988 360 E CA 1.163 57.592 56.400 0.048 0.000 0.804 360 E CB -0.651 29.076 29.700 0.046 0.000 0.745 360 E HN 0.360 nan 8.360 nan 0.000 0.458 361 F N 1.944 121.906 119.950 0.020 0.000 2.102 361 F HA -0.080 4.450 4.527 0.004 0.000 0.298 361 F C 1.898 177.761 175.800 0.106 0.000 1.105 361 F CA 1.498 59.542 58.000 0.073 0.000 1.239 361 F CB -0.170 38.882 39.000 0.087 0.000 0.991 361 F HN -0.046 nan 8.300 nan 0.000 0.474 362 L N -0.105 121.054 121.223 -0.106 0.000 2.141 362 L HA -0.170 4.172 4.340 0.004 0.000 0.209 362 L C 2.112 178.995 176.870 0.021 0.000 1.094 362 L CA 1.098 55.899 54.840 -0.065 0.000 0.763 362 L CB -0.859 41.288 42.059 0.147 0.000 0.908 362 L HN 0.070 nan 8.230 nan 0.000 0.437 363 D N 0.022 120.472 120.400 0.083 0.000 2.104 363 D HA -0.204 4.439 4.640 0.004 0.000 0.194 363 D C 2.297 178.637 176.300 0.065 0.000 0.994 363 D CA 1.212 55.319 54.000 0.178 0.000 0.830 363 D CB -0.158 40.831 40.800 0.316 0.000 0.959 363 D HN 0.373 nan 8.370 nan 0.000 0.452 364 Q N -0.760 119.010 119.800 -0.051 0.000 2.050 364 Q HA -0.198 4.145 4.340 0.004 0.000 0.202 364 Q C 2.122 177.917 176.000 -0.342 0.000 0.980 364 Q CA 1.218 56.948 55.803 -0.121 0.000 0.840 364 Q CB -0.316 28.389 28.738 -0.055 0.000 0.898 364 Q HN 0.381 nan 8.270 nan 0.000 0.424 365 Y N 0.160 120.008 120.300 -0.755 0.000 2.097 365 Y HA -0.329 4.224 4.550 0.004 0.000 0.282 365 Y C 1.797 177.219 175.900 -0.797 0.000 1.152 365 Y CA 1.726 59.112 58.100 -1.190 0.000 1.136 365 Y CB -0.538 37.161 38.460 -1.268 0.000 0.975 365 Y HN 0.104 nan 8.280 nan 0.000 0.498 366 Y N -0.104 119.772 120.300 -0.708 0.000 2.242 366 Y HA -0.214 4.338 4.550 0.004 0.000 0.291 366 Y C 2.773 178.411 175.900 -0.438 0.000 1.137 366 Y CA 1.745 59.422 58.100 -0.704 0.000 1.181 366 Y CB -0.559 37.321 38.460 -0.967 0.000 0.989 366 Y HN 0.109 nan 8.280 nan 0.000 0.527 367 S N -0.534 115.091 115.700 -0.124 0.000 2.368 367 S HA -0.244 4.228 4.470 0.004 0.000 0.225 367 S C 2.278 176.770 174.600 -0.180 0.000 1.030 367 S CA 1.415 59.569 58.200 -0.077 0.000 0.999 367 S CB -0.744 62.399 63.200 -0.095 0.000 0.844 367 S HN 0.645 nan 8.310 nan 0.000 0.459 368 S N 2.811 118.338 115.700 -0.288 0.000 2.382 368 S HA -0.099 4.373 4.470 0.004 0.000 0.228 368 S C 1.731 176.177 174.600 -0.256 0.000 1.027 368 S CA 1.259 59.330 58.200 -0.216 0.000 0.991 368 S CB -0.903 62.197 63.200 -0.168 0.000 0.823 368 S HN 0.730 nan 8.310 nan 0.000 0.469 369 I N -1.846 118.448 120.570 -0.459 0.000 3.749 369 I HA 0.344 4.517 4.170 0.004 0.000 0.314 369 I C -0.035 175.958 176.117 -0.206 0.000 1.267 369 I CA -0.404 60.675 61.300 -0.368 0.000 1.169 369 I CB -0.696 36.965 38.000 -0.565 0.000 1.009 369 I HN 0.051 nan 8.210 nan 0.000 0.444 370 K N 1.728 122.041 120.400 -0.145 0.000 3.148 370 K HA -0.156 4.166 4.320 0.004 0.000 0.267 370 K C -0.106 176.484 176.600 -0.017 0.000 0.996 370 K CA 0.317 56.569 56.287 -0.058 0.000 0.737 370 K CB -1.192 31.282 32.500 -0.044 0.000 1.308 370 K HN 0.496 nan 8.250 nan 0.000 0.470 371 R N 0.137 120.638 120.500 0.003 0.000 2.616 371 R HA 0.147 4.489 4.340 0.004 0.000 0.427 371 R C -0.258 176.117 176.300 0.125 0.000 1.030 371 R CA -0.422 55.727 56.100 0.082 0.000 1.133 371 R CB -0.021 30.361 30.300 0.136 0.000 1.444 371 R HN 0.215 nan 8.270 nan 0.000 0.578 372 F N 1.447 121.380 119.950 -0.027 0.000 2.578 372 F HA 0.252 4.781 4.527 0.004 0.000 0.381 372 F C 1.448 177.330 175.800 0.138 0.000 1.069 372 F CA 1.775 59.780 58.000 0.009 0.000 1.231 372 F CB 0.694 39.679 39.000 -0.026 0.000 1.086 372 F HN 0.548 nan 8.300 nan 0.000 0.564 373 G N 3.235 111.943 108.800 -0.154 0.000 2.162 373 G HA2 -0.302 3.661 3.960 0.004 0.000 0.260 373 G HA3 -0.302 3.661 3.960 0.004 0.000 0.260 373 G C 0.293 175.137 174.900 -0.093 0.000 0.976 373 G CA 0.336 45.313 45.100 -0.206 0.000 0.655 373 G HN 1.158 nan 8.290 nan 0.000 0.533 374 S N -0.576 115.107 115.700 -0.027 0.000 2.589 374 S HA 0.436 4.908 4.470 0.004 0.000 0.265 374 S C 1.442 175.989 174.600 -0.088 0.000 1.342 374 S CA 0.597 58.781 58.200 -0.027 0.000 1.005 374 S CB 1.655 64.869 63.200 0.024 0.000 0.909 374 S HN 0.519 nan 8.310 nan 0.000 0.555 375 K N 0.773 121.135 120.400 -0.063 0.000 2.063 375 K HA -0.165 4.157 4.320 0.004 0.000 0.208 375 K C 2.197 178.745 176.600 -0.088 0.000 1.048 375 K CA 1.419 57.660 56.287 -0.076 0.000 0.928 375 K CB -0.895 31.579 32.500 -0.043 0.000 0.713 375 K HN 0.777 nan 8.250 nan 0.000 0.442 376 A N 0.458 123.250 122.820 -0.046 0.000 1.972 376 A HA -0.218 4.105 4.320 0.004 0.000 0.219 376 A C 2.031 179.489 177.584 -0.211 0.000 1.169 376 A CA 1.688 53.712 52.037 -0.021 0.000 0.635 376 A CB -0.847 18.224 19.000 0.118 0.000 0.810 376 A HN 0.638 nan 8.150 nan 0.000 0.446 377 H N -1.329 117.383 119.070 -0.597 0.000 2.299 377 H HA -0.092 4.466 4.556 0.004 0.000 0.302 377 H C 1.988 176.942 175.328 -0.623 0.000 1.078 377 H CA 1.429 56.778 56.048 -1.165 0.000 1.323 377 H CB -0.060 29.134 29.762 -0.946 0.000 1.381 377 H HN 0.314 nan 8.280 nan 0.000 0.498 378 M N 0.918 120.249 119.600 -0.449 0.000 2.159 378 M HA -0.139 4.343 4.480 0.004 0.000 0.263 378 M C 1.568 177.733 176.300 -0.225 0.000 1.063 378 M CA 1.104 56.172 55.300 -0.386 0.000 1.110 378 M CB -0.734 31.693 32.600 -0.289 0.000 1.374 378 M HN 0.330 nan 8.290 nan 0.000 0.411 379 D N -0.276 120.027 120.400 -0.162 0.000 2.117 379 D HA -0.135 4.507 4.640 0.004 0.000 0.198 379 D C 2.105 178.372 176.300 -0.056 0.000 0.982 379 D CA 0.993 54.941 54.000 -0.087 0.000 0.828 379 D CB -0.249 40.521 40.800 -0.051 0.000 0.967 379 D HN 0.112 nan 8.370 nan 0.000 0.464 380 R N 0.815 121.276 120.500 -0.065 0.000 2.073 380 R HA -0.019 4.324 4.340 0.004 0.000 0.234 380 R C 2.294 178.600 176.300 0.011 0.000 1.134 380 R CA 0.944 57.051 56.100 0.013 0.000 0.952 380 R CB -0.863 29.489 30.300 0.086 0.000 0.850 380 R HN 0.194 nan 8.270 nan 0.000 0.433 381 L N 0.089 121.284 121.223 -0.046 0.000 2.012 381 L HA -0.192 4.151 4.340 0.004 0.000 0.210 381 L C 2.539 179.461 176.870 0.088 0.000 1.073 381 L CA 2.114 56.971 54.840 0.028 0.000 0.748 381 L CB -0.653 41.374 42.059 -0.054 0.000 0.891 381 L HN 0.402 nan 8.230 nan 0.000 0.431 382 E N 0.299 120.492 120.200 -0.012 0.000 2.058 382 E HA -0.299 4.054 4.350 0.004 0.000 0.194 382 E C 2.117 178.707 176.600 -0.017 0.000 0.997 382 E CA 1.577 57.954 56.400 -0.038 0.000 0.801 382 E CB 0.007 29.669 29.700 -0.063 0.000 0.746 382 E HN 0.421 nan 8.360 nan 0.000 0.450 383 E N -0.177 120.025 120.200 0.004 0.000 2.058 383 E HA -0.198 4.154 4.350 0.004 0.000 0.194 383 E C 2.095 178.720 176.600 0.042 0.000 0.997 383 E CA 1.568 57.982 56.400 0.024 0.000 0.801 383 E CB 0.095 29.819 29.700 0.040 0.000 0.746 383 E HN 0.178 nan 8.360 nan 0.000 0.450 384 V N 2.007 121.951 119.914 0.050 0.000 2.358 384 V HA -0.274 3.849 4.120 0.004 0.000 0.246 384 V C 2.449 178.582 176.094 0.066 0.000 1.047 384 V CA 2.005 64.310 62.300 0.009 0.000 1.035 384 V CB -0.877 30.845 31.823 -0.168 0.000 0.658 384 V HN 0.450 nan 8.190 nan 0.000 0.452 385 N N 0.534 119.305 118.700 0.118 0.000 2.069 385 N HA -0.251 4.492 4.740 0.004 0.000 0.191 385 N C 1.895 177.336 175.510 -0.115 0.000 1.031 385 N CA 1.757 54.719 53.050 -0.147 0.000 0.852 385 N CB -0.044 38.126 38.487 -0.528 0.000 1.018 385 N HN 0.512 nan 8.380 nan 0.000 0.423 386 K N 0.558 120.916 120.400 -0.071 0.000 2.148 386 K HA -0.140 4.183 4.320 0.004 0.000 0.204 386 K C 1.988 178.586 176.600 -0.003 0.000 1.050 386 K CA 0.989 57.249 56.287 -0.046 0.000 0.942 386 K CB -0.107 32.373 32.500 -0.034 0.000 0.724 386 K HN 0.347 nan 8.250 nan 0.000 0.446 387 E N 1.203 121.423 120.200 0.033 0.000 2.072 387 E HA -0.152 4.201 4.350 0.004 0.000 0.191 387 E C 1.958 178.608 176.600 0.082 0.000 0.985 387 E CA 0.845 57.288 56.400 0.071 0.000 0.801 387 E CB 0.044 29.820 29.700 0.126 0.000 0.750 387 E HN 0.217 nan 8.360 nan 0.000 0.452 388 I N 1.470 122.093 120.570 0.089 0.000 2.142 388 I HA -0.312 3.861 4.170 0.004 0.000 0.240 388 I C 2.588 178.731 176.117 0.043 0.000 1.078 388 I CA 1.804 63.163 61.300 0.098 0.000 1.343 388 I CB -0.590 37.486 38.000 0.127 0.000 1.046 388 I HN 0.256 nan 8.210 nan 0.000 0.405 389 E N 0.704 120.903 120.200 -0.002 0.000 2.118 389 E HA -0.269 4.083 4.350 0.004 0.000 0.195 389 E C 2.149 178.746 176.600 -0.004 0.000 0.992 389 E CA 1.878 58.266 56.400 -0.021 0.000 0.804 389 E CB -0.375 29.291 29.700 -0.057 0.000 0.741 389 E HN 0.419 nan 8.360 nan 0.000 0.458 390 S N 0.088 115.790 115.700 0.004 0.000 2.388 390 S HA -0.079 4.394 4.470 0.004 0.000 0.223 390 S C 2.132 176.742 174.600 0.017 0.000 1.034 390 S CA 1.425 59.630 58.200 0.008 0.000 0.963 390 S CB -0.293 62.911 63.200 0.008 0.000 0.827 390 S HN 0.541 nan 8.310 nan 0.000 0.481 391 T N -3.063 111.509 114.554 0.030 0.000 3.010 391 T HA 0.379 4.732 4.350 0.004 0.000 0.257 391 T C 0.742 175.463 174.700 0.034 0.000 1.020 391 T CA 0.818 62.936 62.100 0.031 0.000 0.938 391 T CB -0.000 68.890 68.868 0.038 0.000 1.049 391 T HN 0.411 nan 8.240 nan 0.000 0.522 392 S N -0.560 115.168 115.700 0.046 0.000 2.857 392 S HA -0.143 4.330 4.470 0.004 0.000 0.268 392 S C 0.294 174.938 174.600 0.075 0.000 1.297 392 S CA 1.306 59.537 58.200 0.051 0.000 1.280 392 S CB -2.207 61.011 63.200 0.030 0.000 1.562 392 S HN 1.006 nan 8.310 nan 0.000 0.661 393 T N -0.470 114.144 114.554 0.100 0.000 2.645 393 T HA 0.706 5.059 4.350 0.004 0.000 0.300 393 T C -1.967 172.882 174.700 0.249 0.000 1.210 393 T CA -0.051 62.127 62.100 0.129 0.000 1.034 393 T CB 1.463 70.337 68.868 0.010 0.000 1.537 393 T HN 0.752 nan 8.240 nan 0.000 0.492 394 Y N -0.592 119.714 120.300 0.009 0.000 2.689 394 Y HA 0.801 5.353 4.550 0.004 0.000 0.333 394 Y C -1.428 174.484 175.900 0.020 0.000 1.208 394 Y CA -1.265 56.852 58.100 0.028 0.000 1.055 394 Y CB 1.021 39.517 38.460 0.060 0.000 1.304 394 Y HN 0.345 nan 8.280 nan 0.000 0.455 395 Q N 2.415 122.239 119.800 0.040 0.000 2.293 395 Q HA 0.471 4.814 4.340 0.004 0.000 0.261 395 Q C -0.864 175.164 176.000 0.047 0.000 0.960 395 Q CA -0.732 55.049 55.803 -0.036 0.000 0.882 395 Q CB 2.568 31.323 28.738 0.029 0.000 1.275 395 Q HN 0.797 nan 8.270 nan 0.000 0.445 396 L N 2.366 123.578 121.223 -0.019 0.000 2.397 396 L HA 0.205 4.548 4.340 0.004 0.000 0.271 396 L C 0.786 177.686 176.870 0.050 0.000 1.148 396 L CA -0.491 54.389 54.840 0.066 0.000 0.825 396 L CB 0.316 42.389 42.059 0.023 0.000 1.117 396 L HN 0.204 nan 8.230 nan 0.000 0.456 397 K N 1.555 121.985 120.400 0.049 0.000 2.219 397 K HA 0.030 4.352 4.320 0.004 0.000 0.258 397 K C 0.484 177.065 176.600 -0.032 0.000 1.008 397 K CA -0.288 56.003 56.287 0.007 0.000 0.928 397 K CB 0.547 33.043 32.500 -0.005 0.000 0.983 397 K HN 0.441 nan 8.250 nan 0.000 0.484 398 D N 0.684 121.067 120.400 -0.029 0.000 2.149 398 D HA -0.146 4.496 4.640 0.004 0.000 0.198 398 D C 1.628 177.900 176.300 -0.047 0.000 0.990 398 D CA 1.896 55.871 54.000 -0.041 0.000 0.839 398 D CB -0.237 40.546 40.800 -0.028 0.000 0.948 398 D HN 0.722 nan 8.370 nan 0.000 0.460 399 T N -1.019 113.503 114.554 -0.054 0.000 2.746 399 T HA -0.123 4.229 4.350 0.004 0.000 0.267 399 T C 1.831 176.458 174.700 -0.121 0.000 1.039 399 T CA 1.054 63.126 62.100 -0.047 0.000 1.142 399 T CB -0.378 68.475 68.868 -0.026 0.000 0.866 399 T HN 0.192 nan 8.240 nan 0.000 0.444 400 E N 0.825 120.853 120.200 -0.287 0.000 2.106 400 E HA 0.029 4.381 4.350 0.004 0.000 0.192 400 E C 2.082 178.747 176.600 0.107 0.000 0.984 400 E CA 0.795 57.044 56.400 -0.252 0.000 0.806 400 E CB -0.282 29.332 29.700 -0.142 0.000 0.750 400 E HN 0.322 nan 8.360 nan 0.000 0.458 401 L N 0.897 122.115 121.223 -0.007 0.000 2.046 401 L HA -0.155 4.188 4.340 0.004 0.000 0.208 401 L C 2.024 178.868 176.870 -0.043 0.000 1.077 401 L CA 1.475 56.264 54.840 -0.086 0.000 0.747 401 L CB -0.094 41.864 42.059 -0.168 0.000 0.896 401 L HN 0.107 nan 8.230 nan 0.000 0.432 402 I N -1.814 118.762 120.570 0.010 0.000 2.202 402 I HA -0.321 3.852 4.170 0.004 0.000 0.242 402 I C 2.354 178.565 176.117 0.156 0.000 1.091 402 I CA 1.579 62.901 61.300 0.037 0.000 1.368 402 I CB -0.477 37.541 38.000 0.030 0.000 1.058 402 I HN 0.331 nan 8.210 nan 0.000 0.410 403 Y N 1.724 122.106 120.300 0.135 0.000 2.128 403 Y HA -0.228 4.325 4.550 0.004 0.000 0.284 403 Y C 2.386 178.491 175.900 0.341 0.000 1.154 403 Y CA 1.762 60.032 58.100 0.284 0.000 1.149 403 Y CB -0.789 37.844 38.460 0.288 0.000 0.976 403 Y HN 0.094 nan 8.280 nan 0.000 0.505 404 G N -0.252 108.753 108.800 0.341 0.000 2.418 404 G HA2 -0.260 3.703 3.960 0.004 0.000 0.217 404 G HA3 -0.260 3.703 3.960 0.004 0.000 0.217 404 G C 1.787 176.660 174.900 -0.044 0.000 1.158 404 G CA 0.998 46.201 45.100 0.172 0.000 0.771 404 G HN 0.620 nan 8.290 nan 0.000 0.545 405 A N 0.706 123.488 122.820 -0.062 0.000 1.898 405 A HA 0.056 4.379 4.320 0.004 0.000 0.216 405 A C 2.291 179.903 177.584 0.045 0.000 1.181 405 A CA 1.861 53.844 52.037 -0.090 0.000 0.620 405 A CB -0.330 18.625 19.000 -0.075 0.000 0.819 405 A HN 0.357 nan 8.150 nan 0.000 0.442 406 K N -1.260 119.211 120.400 0.119 0.000 2.103 406 K HA -0.188 4.134 4.320 0.004 0.000 0.207 406 K C 1.933 178.566 176.600 0.054 0.000 1.048 406 K CA 1.833 58.259 56.287 0.231 0.000 0.930 406 K CB -0.300 32.366 32.500 0.276 0.000 0.716 406 K HN 0.657 nan 8.250 nan 0.000 0.444 407 H N -0.176 118.803 119.070 -0.152 0.000 2.395 407 H HA 0.040 4.599 4.556 0.004 0.000 0.299 407 H C 1.934 177.122 175.328 -0.235 0.000 1.070 407 H CA 1.217 57.075 56.048 -0.316 0.000 1.356 407 H CB -0.114 29.364 29.762 -0.473 0.000 1.401 407 H HN 0.243 nan 8.280 nan 0.000 0.524 408 A N 0.635 123.350 122.820 -0.174 0.000 1.917 408 A HA -0.235 4.087 4.320 0.004 0.000 0.219 408 A C 2.077 179.634 177.584 -0.045 0.000 1.182 408 A CA 1.705 53.520 52.037 -0.371 0.000 0.633 408 A CB -1.054 17.310 19.000 -1.060 0.000 0.819 408 A HN 0.619 nan 8.150 nan 0.000 0.448 409 W N 0.741 122.012 121.300 -0.047 0.000 2.378 409 W HA -0.123 4.539 4.660 0.004 0.000 0.313 409 W C 2.398 178.869 176.519 -0.081 0.000 1.197 409 W CA 1.539 58.915 57.345 0.052 0.000 1.304 409 W CB -0.802 28.694 29.460 0.059 0.000 1.148 409 W HN 0.373 nan 8.180 nan 0.000 0.494 410 R N 0.282 120.670 120.500 -0.186 0.000 2.117 410 R HA -0.207 4.136 4.340 0.004 0.000 0.243 410 R C 1.561 177.674 176.300 -0.313 0.000 1.143 410 R CA 1.927 57.674 56.100 -0.588 0.000 0.968 410 R CB -0.572 28.945 30.300 -1.304 0.000 0.863 410 R HN 0.108 nan 8.270 nan 0.000 0.444 411 N N 0.116 118.699 118.700 -0.195 0.000 2.461 411 N HA 0.018 4.760 4.740 0.004 0.000 0.188 411 N C -0.478 174.996 175.510 -0.060 0.000 1.134 411 N CA 0.615 53.591 53.050 -0.124 0.000 0.878 411 N CB 0.552 38.977 38.487 -0.103 0.000 0.972 411 N HN 0.166 nan 8.380 nan 0.000 0.456 412 A N 0.999 123.833 122.820 0.023 0.000 2.544 412 A HA 0.199 4.521 4.320 0.004 0.000 0.301 412 A C 1.379 178.968 177.584 0.008 0.000 1.368 412 A CA -0.311 51.753 52.037 0.045 0.000 1.045 412 A CB -0.124 18.966 19.000 0.149 0.000 1.129 412 A HN 0.258 nan 8.150 nan 0.000 0.540 413 S N 2.698 118.364 115.700 -0.056 0.000 2.474 413 S HA -0.129 4.344 4.470 0.004 0.000 0.235 413 S C 1.389 175.965 174.600 -0.040 0.000 0.997 413 S CA 0.901 59.070 58.200 -0.051 0.000 0.949 413 S CB -0.193 62.945 63.200 -0.104 0.000 0.766 413 S HN 0.754 nan 8.310 nan 0.000 0.517 414 R N -0.272 120.175 120.500 -0.089 0.000 2.317 414 R HA 0.266 4.609 4.340 0.004 0.000 0.208 414 R C 0.090 176.419 176.300 0.047 0.000 0.914 414 R CA -0.009 56.057 56.100 -0.058 0.000 1.060 414 R CB -0.166 29.897 30.300 -0.394 0.000 1.015 414 R HN 0.425 nan 8.270 nan 0.000 0.498 415 C N 0.558 119.871 119.300 0.021 0.000 2.255 415 C HA 0.241 4.703 4.460 0.004 0.000 0.326 415 C C 1.884 176.844 174.990 -0.050 0.000 1.258 415 C CA -0.682 58.370 59.018 0.057 0.000 1.676 415 C CB 0.609 28.451 27.740 0.171 0.000 2.314 415 C HN 0.276 nan 8.230 nan 0.000 0.509 416 V N 5.942 125.784 119.914 -0.120 0.000 3.306 416 V HA 0.170 4.293 4.120 0.004 0.000 0.264 416 V C 1.889 178.005 176.094 0.037 0.000 1.149 416 V CA 2.235 64.364 62.300 -0.285 0.000 1.143 416 V CB -0.135 31.544 31.823 -0.240 0.000 0.767 416 V HN 1.081 nan 8.190 nan 0.000 0.476 417 G N -0.720 108.144 108.800 0.106 0.000 3.181 417 G HA2 -0.004 3.959 3.960 0.004 0.000 0.219 417 G HA3 -0.004 3.959 3.960 0.004 0.000 0.219 417 G C 1.309 176.281 174.900 0.120 0.000 1.182 417 G CA -0.291 44.891 45.100 0.138 0.000 0.791 417 G HN 0.444 nan 8.290 nan 0.000 0.537 418 R N -0.208 120.324 120.500 0.053 0.000 2.316 418 R HA 0.155 4.498 4.340 0.004 0.000 0.202 418 R C 2.006 177.837 176.300 -0.781 0.000 1.029 418 R CA 0.016 55.900 56.100 -0.360 0.000 1.018 418 R CB -0.178 30.020 30.300 -0.169 0.000 0.888 418 R HN 0.431 nan 8.270 nan 0.000 0.471 419 I N 1.025 121.245 120.570 -0.585 0.000 2.530 419 I HA -0.273 3.899 4.170 0.004 0.000 0.257 419 I C 1.276 177.199 176.117 -0.323 0.000 1.179 419 I CA 1.354 62.389 61.300 -0.441 0.000 1.440 419 I CB 0.175 38.131 38.000 -0.073 0.000 1.087 419 I HN 0.209 nan 8.210 nan 0.000 0.440 420 Q N 0.343 119.912 119.800 -0.386 0.000 2.360 420 Q HA -0.082 4.261 4.340 0.004 0.000 0.202 420 Q C 1.576 177.055 176.000 -0.869 0.000 0.915 420 Q CA 0.297 55.871 55.803 -0.382 0.000 0.943 420 Q CB -0.138 28.565 28.738 -0.058 0.000 1.064 420 Q HN 0.787 nan 8.270 nan 0.000 0.511 421 W N 1.148 121.684 121.300 -1.273 0.000 2.325 421 W HA -0.197 4.465 4.660 0.004 0.000 0.299 421 W C 1.333 177.468 176.519 -0.639 0.000 1.215 421 W CA 1.527 57.941 57.345 -1.550 0.000 1.244 421 W CB -1.150 27.619 29.460 -1.153 0.000 1.140 421 W HN 0.160 nan 8.180 nan 0.000 0.523 422 S N 0.828 115.638 115.700 -1.483 0.000 2.522 422 S HA 0.014 4.487 4.470 0.004 0.000 0.227 422 S C 0.589 174.888 174.600 -0.501 0.000 0.986 422 S CA 0.298 57.748 58.200 -1.251 0.000 0.929 422 S CB -0.425 61.887 63.200 -1.481 0.000 0.769 422 S HN 0.233 nan 8.310 nan 0.000 0.529 423 K N 1.335 121.549 120.400 -0.310 0.000 2.356 423 K HA 0.547 4.870 4.320 0.004 0.000 0.243 423 K C -1.397 175.283 176.600 0.134 0.000 1.072 423 K CA -0.343 55.904 56.287 -0.066 0.000 1.014 423 K CB 1.173 33.663 32.500 -0.015 0.000 1.523 423 K HN 0.223 nan 8.250 nan 0.000 0.455 424 L N 1.840 123.127 121.223 0.106 0.000 2.476 424 L HA 0.327 4.670 4.340 0.004 0.000 0.269 424 L C -1.406 175.452 176.870 -0.021 0.000 0.965 424 L CA -0.553 54.381 54.840 0.157 0.000 0.845 424 L CB 1.983 44.211 42.059 0.282 0.000 1.259 424 L HN 0.333 nan 8.230 nan 0.000 0.403 425 Q N 3.026 122.762 119.800 -0.106 0.000 2.295 425 Q HA 0.554 4.897 4.340 0.004 0.000 0.259 425 Q C -1.501 174.159 176.000 -0.566 0.000 0.976 425 Q CA -0.057 55.510 55.803 -0.394 0.000 0.923 425 Q CB 1.258 29.665 28.738 -0.552 0.000 1.185 425 Q HN 0.539 nan 8.270 nan 0.000 0.410 426 V N 6.120 125.698 119.914 -0.561 0.000 2.370 426 V HA 0.411 4.533 4.120 0.004 0.000 0.283 426 V C -0.744 174.981 176.094 -0.614 0.000 1.023 426 V CA -0.564 61.462 62.300 -0.456 0.000 0.857 426 V CB 0.466 32.146 31.823 -0.238 0.000 0.985 426 V HN 0.633 nan 8.190 nan 0.000 0.443 427 F N 2.696 122.511 119.950 -0.225 0.000 2.404 427 F HA 0.388 4.917 4.527 0.004 0.000 0.354 427 F C 0.478 176.109 175.800 -0.282 0.000 1.122 427 F CA -1.006 56.861 58.000 -0.222 0.000 1.080 427 F CB 1.067 39.949 39.000 -0.197 0.000 1.131 427 F HN 0.417 nan 8.300 nan 0.000 0.471 428 D N 3.201 123.562 120.400 -0.065 0.000 2.393 428 D HA 0.375 5.017 4.640 0.004 0.000 0.232 428 D C 0.068 176.192 176.300 -0.294 0.000 1.192 428 D CA 0.008 53.899 54.000 -0.181 0.000 0.882 428 D CB 1.167 41.904 40.800 -0.105 0.000 1.038 428 D HN 0.613 nan 8.370 nan 0.000 0.499 429 A N 4.576 127.046 122.820 -0.584 0.000 2.713 429 A HA 0.169 4.491 4.320 0.004 0.000 0.296 429 A C 1.530 178.832 177.584 -0.470 0.000 1.255 429 A CA -0.402 51.045 52.037 -0.983 0.000 0.955 429 A CB -0.028 17.861 19.000 -1.852 0.000 1.149 429 A HN 0.541 nan 8.150 nan 0.000 0.538 430 R N 0.446 120.795 120.500 -0.252 0.000 2.316 430 R HA -0.063 4.280 4.340 0.004 0.000 0.202 430 R C 0.637 176.895 176.300 -0.069 0.000 1.029 430 R CA 1.124 57.141 56.100 -0.138 0.000 1.018 430 R CB 0.043 30.306 30.300 -0.062 0.000 0.888 430 R HN 0.651 nan 8.270 nan 0.000 0.471 431 D N -0.667 119.728 120.400 -0.010 0.000 2.340 431 D HA -0.060 4.582 4.640 0.004 0.000 0.220 431 D C 0.307 176.697 176.300 0.150 0.000 1.039 431 D CA -0.244 53.803 54.000 0.078 0.000 0.866 431 D CB -0.453 40.413 40.800 0.111 0.000 0.913 431 D HN -0.005 nan 8.370 nan 0.000 0.523 432 C N 1.311 120.702 119.300 0.151 0.000 2.644 432 C HA 0.452 4.914 4.460 0.004 0.000 0.417 432 C C 1.842 177.034 174.990 0.335 0.000 1.304 432 C CA 0.740 59.946 59.018 0.313 0.000 2.035 432 C CB -0.030 27.969 27.740 0.431 0.000 2.673 432 C HN 0.570 nan 8.230 nan 0.000 0.602 433 T N 0.413 115.199 114.554 0.387 0.000 2.969 433 T HA 0.261 4.614 4.350 0.004 0.000 0.258 433 T C 0.338 175.227 174.700 0.314 0.000 0.962 433 T CA 0.623 62.964 62.100 0.401 0.000 0.903 433 T CB -0.108 68.907 68.868 0.245 0.000 1.177 433 T HN 0.886 nan 8.240 nan 0.000 0.511 434 T N -1.710 113.010 114.554 0.276 0.000 2.901 434 T HA 0.808 5.161 4.350 0.004 0.000 0.293 434 T C 1.397 176.194 174.700 0.160 0.000 1.084 434 T CA -0.218 61.989 62.100 0.179 0.000 1.008 434 T CB 1.513 70.498 68.868 0.196 0.000 1.170 434 T HN 0.092 nan 8.240 nan 0.000 0.509 435 A N 0.241 123.134 122.820 0.122 0.000 1.933 435 A HA -0.046 4.277 4.320 0.004 0.000 0.218 435 A C 1.968 179.515 177.584 -0.061 0.000 1.175 435 A CA 1.888 53.970 52.037 0.074 0.000 0.628 435 A CB -1.480 17.631 19.000 0.185 0.000 0.814 435 A HN 1.009 nan 8.150 nan 0.000 0.444 436 H N -0.647 118.473 119.070 0.084 0.000 2.352 436 H HA -0.038 4.520 4.556 0.004 0.000 0.299 436 H C 2.377 177.699 175.328 -0.010 0.000 1.097 436 H CA 1.659 57.692 56.048 -0.024 0.000 1.311 436 H CB -0.386 29.462 29.762 0.144 0.000 1.377 436 H HN 0.485 nan 8.280 nan 0.000 0.504 437 G N 0.043 108.964 108.800 0.201 0.000 2.418 437 G HA2 -0.268 3.695 3.960 0.004 0.000 0.217 437 G HA3 -0.268 3.695 3.960 0.004 0.000 0.217 437 G C 1.625 176.685 174.900 0.267 0.000 1.158 437 G CA 1.064 46.293 45.100 0.215 0.000 0.771 437 G HN 0.288 nan 8.290 nan 0.000 0.545 438 M N -0.504 119.196 119.600 0.168 0.000 2.086 438 M HA 0.031 4.513 4.480 0.004 0.000 0.261 438 M C 2.325 178.681 176.300 0.095 0.000 1.067 438 M CA 1.352 56.699 55.300 0.077 0.000 1.116 438 M CB -0.476 31.947 32.600 -0.295 0.000 1.348 438 M HN 0.294 nan 8.290 nan 0.000 0.407 439 F N 1.309 121.054 119.950 -0.342 0.000 2.091 439 F HA -0.328 4.201 4.527 0.004 0.000 0.299 439 F C 2.126 177.818 175.800 -0.180 0.000 1.103 439 F CA 2.047 59.775 58.000 -0.454 0.000 1.228 439 F CB -0.232 38.093 39.000 -1.125 0.000 0.984 439 F HN 0.179 nan 8.300 nan 0.000 0.477 440 N N -0.534 118.008 118.700 -0.264 0.000 2.084 440 N HA -0.251 4.492 4.740 0.004 0.000 0.190 440 N C 1.793 177.149 175.510 -0.257 0.000 1.030 440 N CA 1.961 54.811 53.050 -0.334 0.000 0.849 440 N CB -0.707 37.654 38.487 -0.210 0.000 1.012 440 N HN 0.469 nan 8.380 nan 0.000 0.423 441 Y N 0.332 120.599 120.300 -0.055 0.000 2.165 441 Y HA -0.130 4.422 4.550 0.004 0.000 0.286 441 Y C 2.125 177.985 175.900 -0.066 0.000 1.155 441 Y CA 1.203 59.285 58.100 -0.031 0.000 1.164 441 Y CB -0.094 38.452 38.460 0.144 0.000 0.978 441 Y HN 0.145 nan 8.280 nan 0.000 0.513 442 I N -1.692 118.958 120.570 0.134 0.000 2.286 442 I HA -0.322 3.850 4.170 0.004 0.000 0.245 442 I C 2.312 178.373 176.117 -0.094 0.000 1.104 442 I CA 0.682 62.006 61.300 0.039 0.000 1.397 442 I CB -0.448 37.585 38.000 0.055 0.000 1.072 442 I HN 0.309 nan 8.210 nan 0.000 0.417 443 C N 0.973 120.110 119.300 -0.272 0.000 2.413 443 C HA -0.177 4.285 4.460 0.004 0.000 0.276 443 C C 2.628 177.525 174.990 -0.154 0.000 1.236 443 C CA 1.057 59.907 59.018 -0.280 0.000 1.735 443 C CB -1.445 26.002 27.740 -0.488 0.000 2.031 443 C HN 0.558 nan 8.230 nan 0.000 0.474 444 N N -0.227 118.364 118.700 -0.182 0.000 2.166 444 N HA -0.146 4.597 4.740 0.004 0.000 0.186 444 N C 1.433 176.857 175.510 -0.144 0.000 1.019 444 N CA 1.505 54.443 53.050 -0.187 0.000 0.856 444 N CB -0.879 37.426 38.487 -0.302 0.000 0.993 444 N HN 0.775 nan 8.380 nan 0.000 0.426 445 H N 0.278 119.208 119.070 -0.234 0.000 2.321 445 H HA -0.019 4.539 4.556 0.004 0.000 0.300 445 H C 1.828 177.190 175.328 0.057 0.000 1.087 445 H CA 1.494 57.483 56.048 -0.098 0.000 1.319 445 H CB 0.117 29.864 29.762 -0.024 0.000 1.379 445 H HN -0.094 nan 8.280 nan 0.000 0.501 446 V N 1.008 121.062 119.914 0.234 0.000 2.287 446 V HA -0.274 3.849 4.120 0.004 0.000 0.248 446 V C 2.508 178.684 176.094 0.137 0.000 1.053 446 V CA 2.319 64.715 62.300 0.159 0.000 1.027 446 V CB -0.548 31.293 31.823 0.030 0.000 0.646 446 V HN 0.423 nan 8.190 nan 0.000 0.447 447 K N -0.924 119.526 120.400 0.083 0.000 2.025 447 K HA -0.231 4.091 4.320 0.004 0.000 0.207 447 K C 2.286 178.944 176.600 0.096 0.000 1.049 447 K CA 1.895 58.218 56.287 0.061 0.000 0.933 447 K CB -0.411 32.100 32.500 0.019 0.000 0.714 447 K HN 0.507 nan 8.250 nan 0.000 0.438 448 Y N 0.759 121.074 120.300 0.024 0.000 2.128 448 Y HA -0.277 4.275 4.550 0.004 0.000 0.284 448 Y C 1.964 177.930 175.900 0.109 0.000 1.154 448 Y CA 2.022 60.166 58.100 0.074 0.000 1.149 448 Y CB -0.389 38.148 38.460 0.128 0.000 0.976 448 Y HN 0.183 nan 8.280 nan 0.000 0.505 449 A N -0.822 122.169 122.820 0.286 0.000 1.898 449 A HA -0.132 4.191 4.320 0.004 0.000 0.216 449 A C 2.198 179.848 177.584 0.109 0.000 1.181 449 A CA 2.048 54.220 52.037 0.225 0.000 0.620 449 A CB -1.264 17.940 19.000 0.340 0.000 0.819 449 A HN 0.519 nan 8.150 nan 0.000 0.442 450 T N -0.142 114.474 114.554 0.103 0.000 2.708 450 T HA -0.129 4.223 4.350 0.004 0.000 0.266 450 T C 1.100 175.805 174.700 0.009 0.000 1.037 450 T CA 1.426 63.570 62.100 0.074 0.000 1.146 450 T CB -0.420 68.491 68.868 0.071 0.000 0.865 450 T HN 0.647 nan 8.240 nan 0.000 0.435 451 N N 1.081 119.757 118.700 -0.041 0.000 2.725 451 N HA -0.222 4.520 4.740 0.004 0.000 0.251 451 N C -0.337 175.142 175.510 -0.051 0.000 1.031 451 N CA 0.727 53.725 53.050 -0.087 0.000 0.720 451 N CB -1.563 36.831 38.487 -0.156 0.000 0.930 451 N HN 0.589 nan 8.380 nan 0.000 0.543 452 K N -2.385 117.998 120.400 -0.028 0.000 3.020 452 K HA -0.236 4.086 4.320 0.004 0.000 0.266 452 K C 1.052 177.634 176.600 -0.030 0.000 1.067 452 K CA 1.047 57.319 56.287 -0.025 0.000 0.780 452 K CB -1.786 30.696 32.500 -0.030 0.000 1.220 452 K HN 0.978 nan 8.250 nan 0.000 0.483 453 G N 0.581 109.370 108.800 -0.018 0.000 2.238 453 G HA2 -0.322 3.641 3.960 0.004 0.000 0.217 453 G HA3 -0.322 3.641 3.960 0.004 0.000 0.217 453 G C -0.123 174.760 174.900 -0.028 0.000 0.996 453 G CA 0.127 45.216 45.100 -0.018 0.000 0.632 453 G HN 0.489 nan 8.290 nan 0.000 0.503 454 N N 1.163 119.834 118.700 -0.049 0.000 2.968 454 N HA 0.418 5.161 4.740 0.004 0.000 0.271 454 N C 0.146 175.620 175.510 -0.061 0.000 1.174 454 N CA -0.635 52.367 53.050 -0.080 0.000 1.096 454 N CB -0.085 38.351 38.487 -0.084 0.000 1.403 454 N HN 0.155 nan 8.380 nan 0.000 0.522 455 L N 2.568 123.777 121.223 -0.022 0.000 2.485 455 L HA 0.117 4.459 4.340 0.004 0.000 0.275 455 L C 0.600 177.590 176.870 0.199 0.000 1.207 455 L CA 0.849 55.761 54.840 0.121 0.000 0.855 455 L CB 0.449 42.680 42.059 0.286 0.000 1.114 455 L HN 0.386 nan 8.230 nan 0.000 0.485 456 R N 1.644 122.275 120.500 0.218 0.000 2.561 456 R HA 0.433 4.776 4.340 0.004 0.000 0.297 456 R C -0.559 175.928 176.300 0.312 0.000 0.969 456 R CA -0.711 55.547 56.100 0.263 0.000 0.879 456 R CB 1.608 31.938 30.300 0.050 0.000 1.178 456 R HN 0.557 nan 8.270 nan 0.000 0.445 457 S N 1.543 117.424 115.700 0.301 0.000 2.549 457 S HA 0.354 4.827 4.470 0.004 0.000 0.286 457 S C -0.186 174.474 174.600 0.099 0.000 1.314 457 S CA -0.090 58.177 58.200 0.111 0.000 1.062 457 S CB 0.963 64.192 63.200 0.048 0.000 0.865 457 S HN 0.692 nan 8.310 nan 0.000 0.498 458 A N 2.871 125.700 122.820 0.015 0.000 2.606 458 A HA 0.828 5.151 4.320 0.004 0.000 0.293 458 A C -1.198 176.363 177.584 -0.038 0.000 1.082 458 A CA -0.676 51.293 52.037 -0.114 0.000 0.685 458 A CB 1.212 20.077 19.000 -0.225 0.000 1.284 458 A HN 0.794 nan 8.150 nan 0.000 0.408 459 I N 0.503 121.043 120.570 -0.050 0.000 2.619 459 I HA 0.636 4.809 4.170 0.004 0.000 0.292 459 I C -1.020 175.171 176.117 0.124 0.000 1.100 459 I CA -0.095 61.297 61.300 0.153 0.000 1.043 459 I CB 2.390 40.459 38.000 0.116 0.000 1.239 459 I HN 0.603 nan 8.210 nan 0.000 0.420 460 T N 7.888 122.574 114.554 0.219 0.000 2.779 460 T HA 0.576 4.928 4.350 0.004 0.000 0.280 460 T C -0.353 174.164 174.700 -0.305 0.000 0.987 460 T CA -0.258 61.825 62.100 -0.029 0.000 0.966 460 T CB 0.963 69.824 68.868 -0.012 0.000 0.933 460 T HN 0.303 nan 8.240 nan 0.000 0.442 461 I N 4.046 124.334 120.570 -0.470 0.000 2.390 461 I HA 0.395 4.568 4.170 0.004 0.000 0.283 461 I C -0.562 175.249 176.117 -0.510 0.000 1.016 461 I CA -0.694 60.361 61.300 -0.409 0.000 1.151 461 I CB 0.708 38.455 38.000 -0.423 0.000 1.293 461 I HN 0.460 nan 8.210 nan 0.000 0.458 462 F N 6.529 126.410 119.950 -0.115 0.000 2.375 462 F HA 0.427 4.956 4.527 0.004 0.000 0.313 462 F C -1.856 173.811 175.800 -0.222 0.000 1.176 462 F CA -2.300 55.552 58.000 -0.247 0.000 1.142 462 F CB -0.141 38.749 39.000 -0.183 0.000 1.275 462 F HN 0.223 nan 8.300 nan 0.000 0.544 463 P HA -0.010 nan 4.420 nan 0.000 0.265 463 P C -0.959 176.262 177.300 -0.131 0.000 1.187 463 P CA -0.190 62.733 63.100 -0.295 0.000 0.766 463 P CB 0.216 31.565 31.700 -0.586 0.000 0.820 464 Q N 2.948 122.631 119.800 -0.195 0.000 2.454 464 Q HA 0.104 4.447 4.340 0.004 0.000 0.247 464 Q C 0.183 176.058 176.000 -0.208 0.000 1.028 464 Q CA -0.545 54.953 55.803 -0.508 0.000 0.910 464 Q CB 0.643 28.790 28.738 -0.984 0.000 1.276 464 Q HN 0.329 nan 8.270 nan 0.000 0.489 465 R N 0.498 120.883 120.500 -0.191 0.000 2.640 465 R HA -0.029 4.314 4.340 0.004 0.000 0.270 465 R C 0.229 176.486 176.300 -0.073 0.000 1.024 465 R CA 1.172 57.235 56.100 -0.062 0.000 1.085 465 R CB 0.481 30.741 30.300 -0.066 0.000 0.963 465 R HN 0.966 nan 8.270 nan 0.000 0.426 466 T N -0.646 113.909 114.554 0.002 0.000 3.571 466 T HA 0.004 4.356 4.350 0.004 0.000 0.217 466 T C 0.891 175.598 174.700 0.011 0.000 0.925 466 T CA 0.243 62.335 62.100 -0.013 0.000 1.376 466 T CB -0.229 68.626 68.868 -0.021 0.000 1.375 466 T HN 0.720 nan 8.240 nan 0.000 0.404 467 D N 0.978 121.412 120.400 0.057 0.000 2.340 467 D HA 0.287 4.929 4.640 0.004 0.000 0.217 467 D C 1.608 177.953 176.300 0.076 0.000 1.081 467 D CA 0.587 54.628 54.000 0.069 0.000 0.842 467 D CB -0.357 40.499 40.800 0.092 0.000 0.934 467 D HN 0.916 nan 8.370 nan 0.000 0.511 468 G N 0.968 109.814 108.800 0.077 0.000 2.184 468 G HA2 -0.379 3.584 3.960 0.004 0.000 0.264 468 G HA3 -0.379 3.584 3.960 0.004 0.000 0.264 468 G C 1.021 175.947 174.900 0.043 0.000 0.975 468 G CA 0.548 45.677 45.100 0.049 0.000 0.642 468 G HN 0.470 nan 8.290 nan 0.000 0.536 469 K N -0.723 119.727 120.400 0.082 0.000 2.358 469 K HA 0.293 4.615 4.320 0.004 0.000 0.200 469 K C 0.757 177.219 176.600 -0.229 0.000 1.030 469 K CA 0.239 56.498 56.287 -0.047 0.000 1.097 469 K CB 0.333 32.804 32.500 -0.049 0.000 0.862 469 K HN 0.517 nan 8.250 nan 0.000 0.534 470 H N -0.040 119.040 119.070 0.017 0.000 2.575 470 H HA 0.171 4.729 4.556 0.004 0.000 0.256 470 H C -1.020 174.332 175.328 0.040 0.000 1.162 470 H CA -0.784 55.274 56.048 0.016 0.000 0.969 470 H CB 0.272 30.061 29.762 0.045 0.000 1.796 470 H HN -0.007 nan 8.280 nan 0.000 0.607 471 D N 0.446 120.911 120.400 0.108 0.000 2.443 471 D HA -0.011 4.631 4.640 0.004 0.000 0.239 471 D C -0.073 176.290 176.300 0.104 0.000 1.136 471 D CA 0.464 54.555 54.000 0.152 0.000 0.879 471 D CB 0.477 41.334 40.800 0.096 0.000 1.195 471 D HN 0.100 nan 8.370 nan 0.000 0.443 472 F N 2.317 122.306 119.950 0.065 0.000 2.410 472 F HA 0.352 4.882 4.527 0.004 0.000 0.348 472 F C 1.004 176.838 175.800 0.057 0.000 1.106 472 F CA -0.207 57.818 58.000 0.040 0.000 1.163 472 F CB 0.724 39.750 39.000 0.043 0.000 1.129 472 F HN -0.141 nan 8.300 nan 0.000 0.516 473 R N 2.180 122.788 120.500 0.179 0.000 2.673 473 R HA 0.518 4.860 4.340 0.004 0.000 0.281 473 R C -1.597 174.845 176.300 0.236 0.000 0.991 473 R CA -0.980 55.238 56.100 0.197 0.000 0.896 473 R CB 1.956 32.355 30.300 0.165 0.000 1.201 473 R HN 0.341 nan 8.270 nan 0.000 0.457 474 V N 2.883 122.916 119.914 0.197 0.000 2.406 474 V HA 0.126 4.248 4.120 0.004 0.000 0.272 474 V C 0.396 176.679 176.094 0.314 0.000 1.043 474 V CA -0.345 62.081 62.300 0.210 0.000 0.915 474 V CB 1.060 32.947 31.823 0.108 0.000 0.988 474 V HN 0.737 nan 8.190 nan 0.000 0.466 475 W N 2.232 123.591 121.300 0.097 0.000 2.518 475 W HA 0.062 4.724 4.660 0.004 0.000 0.273 475 W C 1.015 177.603 176.519 0.115 0.000 1.247 475 W CA -0.498 56.990 57.345 0.239 0.000 1.288 475 W CB -0.678 29.044 29.460 0.436 0.000 1.107 475 W HN 0.523 nan 8.180 nan 0.000 0.586 476 N N 0.171 118.905 118.700 0.057 0.000 2.454 476 N HA -0.009 4.733 4.740 0.004 0.000 0.254 476 N C 1.339 176.678 175.510 -0.285 0.000 1.228 476 N CA 0.916 53.667 53.050 -0.500 0.000 0.900 476 N CB 0.731 39.026 38.487 -0.320 0.000 1.089 476 N HN -0.093 nan 8.380 nan 0.000 0.449 477 S N 1.134 116.630 115.700 -0.339 0.000 2.414 477 S HA -0.055 4.418 4.470 0.004 0.000 0.227 477 S C 0.316 174.813 174.600 -0.172 0.000 1.022 477 S CA 0.679 58.779 58.200 -0.167 0.000 0.958 477 S CB 0.031 63.182 63.200 -0.082 0.000 0.797 477 S HN 0.654 nan 8.310 nan 0.000 0.493 478 Q N -0.566 119.107 119.800 -0.211 0.000 2.423 478 Q HA 0.524 4.867 4.340 0.004 0.000 0.278 478 Q C 0.310 176.162 176.000 -0.247 0.000 1.097 478 Q CA -0.544 55.132 55.803 -0.212 0.000 0.809 478 Q CB 2.010 30.663 28.738 -0.141 0.000 1.391 478 Q HN 0.095 nan 8.270 nan 0.000 0.428 479 L N 0.615 121.692 121.223 -0.242 0.000 2.079 479 L HA -0.051 4.292 4.340 0.004 0.000 0.210 479 L C 0.534 177.251 176.870 -0.256 0.000 1.081 479 L CA 1.408 56.120 54.840 -0.214 0.000 0.752 479 L CB -0.102 41.830 42.059 -0.213 0.000 0.896 479 L HN 0.503 nan 8.230 nan 0.000 0.433 480 I N -0.418 119.921 120.570 -0.385 0.000 2.418 480 I HA 0.379 4.551 4.170 0.004 0.000 0.287 480 I C -0.238 175.277 176.117 -1.003 0.000 1.008 480 I CA -0.340 60.581 61.300 -0.631 0.000 1.104 480 I CB 1.700 39.286 38.000 -0.690 0.000 1.264 480 I HN 0.062 nan 8.210 nan 0.000 0.438 481 R N 4.175 124.192 120.500 -0.805 0.000 2.692 481 R HA 0.457 4.800 4.340 0.004 0.000 0.269 481 R C -1.792 174.258 176.300 -0.417 0.000 1.030 481 R CA -0.989 54.733 56.100 -0.630 0.000 0.882 481 R CB 2.510 32.657 30.300 -0.255 0.000 1.250 481 R HN 0.409 nan 8.270 nan 0.000 0.465 482 Y N 0.375 120.683 120.300 0.013 0.000 2.334 482 Y HA 0.460 5.013 4.550 0.004 0.000 0.328 482 Y C 0.849 176.804 175.900 0.092 0.000 1.130 482 Y CA -0.755 57.416 58.100 0.119 0.000 1.163 482 Y CB 1.575 40.210 38.460 0.291 0.000 1.207 482 Y HN 0.624 nan 8.280 nan 0.000 0.471 483 A N 1.907 124.873 122.820 0.242 0.000 2.466 483 A HA 0.501 4.823 4.320 0.004 0.000 0.238 483 A C 0.506 177.985 177.584 -0.176 0.000 1.074 483 A CA 0.403 52.427 52.037 -0.022 0.000 0.774 483 A CB -0.269 18.715 19.000 -0.027 0.000 1.015 483 A HN 0.897 nan 8.150 nan 0.000 0.498 484 G N -0.197 108.395 108.800 -0.346 0.000 2.566 484 G HA2 0.585 4.548 3.960 0.004 0.000 0.311 484 G HA3 0.585 4.548 3.960 0.004 0.000 0.311 484 G C -1.391 173.254 174.900 -0.425 0.000 1.322 484 G CA -0.340 44.592 45.100 -0.280 0.000 0.969 484 G HN 0.559 nan 8.290 nan 0.000 0.490 485 Y N 0.828 121.147 120.300 0.031 0.000 2.338 485 Y HA 0.461 5.013 4.550 0.004 0.000 0.333 485 Y C 0.362 176.261 175.900 -0.001 0.000 0.968 485 Y CA -1.098 57.015 58.100 0.021 0.000 1.123 485 Y CB 2.523 40.992 38.460 0.016 0.000 1.165 485 Y HN 0.425 nan 8.280 nan 0.000 0.452 486 K N 3.180 123.657 120.400 0.129 0.000 2.339 486 K HA 0.195 4.518 4.320 0.004 0.000 0.286 486 K C -0.388 176.253 176.600 0.068 0.000 1.050 486 K CA -0.200 56.130 56.287 0.072 0.000 0.956 486 K CB 0.495 33.021 32.500 0.043 0.000 0.990 486 K HN 0.487 nan 8.250 nan 0.000 0.475 487 Q N 4.323 124.149 119.800 0.044 0.000 2.221 487 Q HA 0.214 4.557 4.340 0.004 0.000 0.242 487 Q C -1.695 174.311 176.000 0.011 0.000 0.940 487 Q CA -2.174 53.642 55.803 0.022 0.000 0.896 487 Q CB 0.561 29.305 28.738 0.010 0.000 1.226 487 Q HN 0.443 nan 8.270 nan 0.000 0.463 488 P HA -0.175 nan 4.420 nan 0.000 0.218 488 P C 0.381 177.681 177.300 -0.001 0.000 1.146 488 P CA 1.433 64.531 63.100 -0.002 0.000 0.813 488 P CB 0.198 31.893 31.700 -0.009 0.000 0.778 489 D N -2.072 118.326 120.400 -0.002 0.000 2.336 489 D HA 0.085 4.728 4.640 0.004 0.000 0.229 489 D C 1.441 177.743 176.300 0.002 0.000 1.061 489 D CA 0.567 54.566 54.000 -0.002 0.000 0.875 489 D CB -0.936 39.861 40.800 -0.005 0.000 0.904 489 D HN 0.225 nan 8.370 nan 0.000 0.525 490 G N 0.102 108.905 108.800 0.006 0.000 2.205 490 G HA2 -0.317 3.646 3.960 0.004 0.000 0.261 490 G HA3 -0.317 3.646 3.960 0.004 0.000 0.261 490 G C 0.510 175.415 174.900 0.010 0.000 0.980 490 G CA 0.554 45.659 45.100 0.009 0.000 0.632 490 G HN 0.870 nan 8.290 nan 0.000 0.533 491 S N -0.256 115.448 115.700 0.008 0.000 2.600 491 S HA 0.642 5.115 4.470 0.004 0.000 0.265 491 S C 0.114 174.723 174.600 0.014 0.000 1.325 491 S CA 0.757 58.962 58.200 0.008 0.000 1.002 491 S CB 1.722 64.925 63.200 0.004 0.000 0.921 491 S HN 0.675 nan 8.310 nan 0.000 0.554 492 T N 2.006 116.565 114.554 0.008 0.000 2.829 492 T HA 0.532 4.885 4.350 0.004 0.000 0.280 492 T C -0.785 173.923 174.700 0.013 0.000 0.999 492 T CA -0.568 61.540 62.100 0.014 0.000 0.983 492 T CB 1.163 70.022 68.868 -0.016 0.000 0.968 492 T HN 0.600 nan 8.240 nan 0.000 0.446 493 L N 3.202 124.467 121.223 0.070 0.000 2.309 493 L HA 0.757 5.099 4.340 0.004 0.000 0.282 493 L C 0.706 177.638 176.870 0.102 0.000 1.036 493 L CA 1.062 55.955 54.840 0.088 0.000 0.806 493 L CB 0.161 42.297 42.059 0.128 0.000 1.220 493 L HN 0.986 nan 8.230 nan 0.000 0.429 494 G N 3.898 112.689 108.800 -0.015 0.000 2.525 494 G HA2 -0.245 3.718 3.960 0.004 0.000 0.248 494 G HA3 -0.245 3.718 3.960 0.004 0.000 0.248 494 G C -0.692 173.969 174.900 -0.399 0.000 1.238 494 G CA 0.061 45.110 45.100 -0.085 0.000 0.926 494 G HN 0.883 nan 8.290 nan 0.000 0.574 495 D N 1.446 121.705 120.400 -0.235 0.000 2.347 495 D HA 0.534 5.177 4.640 0.004 0.000 0.235 495 D C -0.933 175.291 176.300 -0.127 0.000 1.149 495 D CA -1.979 51.849 54.000 -0.287 0.000 0.850 495 D CB 1.337 42.275 40.800 0.230 0.000 1.061 495 D HN -0.002 nan 8.370 nan 0.000 0.487 496 P HA -0.066 nan 4.420 nan 0.000 0.222 496 P C 0.927 178.235 177.300 0.012 0.000 1.147 496 P CA 0.809 63.878 63.100 -0.051 0.000 0.790 496 P CB 0.251 31.924 31.700 -0.044 0.000 0.780 497 A N 0.023 122.875 122.820 0.053 0.000 1.972 497 A HA -0.161 4.161 4.320 0.004 0.000 0.219 497 A C 1.685 179.326 177.584 0.094 0.000 1.169 497 A CA 1.523 53.616 52.037 0.094 0.000 0.635 497 A CB -0.928 18.159 19.000 0.145 0.000 0.810 497 A HN 0.182 nan 8.150 nan 0.000 0.446 498 N N -0.343 118.407 118.700 0.082 0.000 2.238 498 N HA 0.143 4.885 4.740 0.004 0.000 0.222 498 N C 1.109 176.644 175.510 0.042 0.000 1.133 498 N CA 0.254 53.359 53.050 0.092 0.000 0.854 498 N CB 0.622 39.175 38.487 0.110 0.000 1.041 498 N HN 0.212 nan 8.380 nan 0.000 0.510 499 V N 1.203 121.120 119.914 0.004 0.000 2.282 499 V HA -0.292 3.831 4.120 0.004 0.000 0.249 499 V C 2.660 178.729 176.094 -0.041 0.000 1.057 499 V CA 1.892 64.172 62.300 -0.032 0.000 1.032 499 V CB -0.406 31.410 31.823 -0.012 0.000 0.645 499 V HN 0.379 nan 8.190 nan 0.000 0.447 500 Q N -0.959 118.824 119.800 -0.029 0.000 2.020 500 Q HA -0.245 4.098 4.340 0.004 0.000 0.202 500 Q C 2.201 178.060 176.000 -0.235 0.000 0.982 500 Q CA 2.288 58.023 55.803 -0.114 0.000 0.838 500 Q CB -0.240 28.446 28.738 -0.087 0.000 0.899 500 Q HN 0.624 nan 8.270 nan 0.000 0.423 501 F N 1.002 120.752 119.950 -0.335 0.000 2.134 501 F HA -0.196 4.333 4.527 0.004 0.000 0.299 501 F C 2.132 177.800 175.800 -0.221 0.000 1.097 501 F CA 1.953 59.731 58.000 -0.369 0.000 1.264 501 F CB -0.540 38.339 39.000 -0.202 0.000 1.001 501 F HN 0.032 nan 8.300 nan 0.000 0.479 502 T N 0.190 114.656 114.554 -0.148 0.000 2.699 502 T HA -0.249 4.104 4.350 0.004 0.000 0.268 502 T C 1.726 176.339 174.700 -0.147 0.000 1.036 502 T CA 1.974 63.969 62.100 -0.176 0.000 1.147 502 T CB -0.394 68.388 68.868 -0.143 0.000 0.862 502 T HN 0.416 nan 8.240 nan 0.000 0.446 503 E N 0.363 120.479 120.200 -0.140 0.000 2.077 503 E HA -0.066 4.287 4.350 0.004 0.000 0.193 503 E C 2.193 178.698 176.600 -0.159 0.000 0.989 503 E CA 0.894 57.234 56.400 -0.100 0.000 0.800 503 E CB -0.280 29.364 29.700 -0.093 0.000 0.746 503 E HN 0.486 nan 8.360 nan 0.000 0.452 504 I N 0.649 121.049 120.570 -0.283 0.000 2.163 504 I HA -0.353 3.819 4.170 0.004 0.000 0.243 504 I C 2.471 178.419 176.117 -0.281 0.000 1.085 504 I CA 0.796 61.926 61.300 -0.283 0.000 1.347 504 I CB -0.351 37.433 38.000 -0.360 0.000 1.044 504 I HN 0.270 nan 8.210 nan 0.000 0.408 505 C N 0.819 119.856 119.300 -0.439 0.000 2.398 505 C HA -0.188 4.274 4.460 0.004 0.000 0.276 505 C C 2.745 177.720 174.990 -0.024 0.000 1.222 505 C CA 0.768 59.587 59.018 -0.331 0.000 1.746 505 C CB -0.912 26.520 27.740 -0.512 0.000 2.039 505 C HN 0.436 nan 8.230 nan 0.000 0.470 506 I N 0.572 121.185 120.570 0.072 0.000 2.226 506 I HA -0.287 3.885 4.170 0.004 0.000 0.245 506 I C 2.765 178.884 176.117 0.004 0.000 1.100 506 I CA 1.937 63.304 61.300 0.112 0.000 1.374 506 I CB -0.630 37.436 38.000 0.110 0.000 1.057 506 I HN 0.490 nan 8.210 nan 0.000 0.413 507 Q N 0.553 120.322 119.800 -0.052 0.000 2.124 507 Q HA -0.248 4.095 4.340 0.004 0.000 0.202 507 Q C 1.995 177.938 176.000 -0.096 0.000 0.977 507 Q CA 1.338 57.091 55.803 -0.084 0.000 0.850 507 Q CB 0.048 28.716 28.738 -0.116 0.000 0.901 507 Q HN 0.411 nan 8.270 nan 0.000 0.429 508 Q N -0.860 118.881 119.800 -0.099 0.000 2.472 508 Q HA 0.075 4.418 4.340 0.004 0.000 0.208 508 Q C 0.974 176.929 176.000 -0.074 0.000 0.958 508 Q CA 1.058 56.798 55.803 -0.104 0.000 0.932 508 Q CB 0.837 29.493 28.738 -0.137 0.000 1.007 508 Q HN 0.648 nan 8.270 nan 0.000 0.508 509 G N -0.433 108.348 108.800 -0.031 0.000 2.192 509 G HA2 -0.204 3.758 3.960 0.004 0.000 0.193 509 G HA3 -0.204 3.758 3.960 0.004 0.000 0.193 509 G C -0.490 174.442 174.900 0.054 0.000 0.999 509 G CA -0.263 44.828 45.100 -0.014 0.000 0.659 509 G HN 0.280 nan 8.290 nan 0.000 0.503 510 W N 3.608 124.838 121.300 -0.116 0.000 2.264 510 W HA 0.561 5.224 4.660 0.004 0.000 0.331 510 W C 0.217 176.706 176.519 -0.050 0.000 1.364 510 W CA -0.528 56.765 57.345 -0.087 0.000 1.253 510 W CB 0.691 30.097 29.460 -0.089 0.000 1.215 510 W HN -0.044 nan 8.180 nan 0.000 0.561 511 K N 6.705 126.844 120.400 -0.435 0.000 2.219 511 K HA 0.386 4.709 4.320 0.004 0.000 0.280 511 K C -0.035 175.959 176.600 -1.010 0.000 1.104 511 K CA -0.255 55.720 56.287 -0.520 0.000 0.925 511 K CB 0.115 32.431 32.500 -0.306 0.000 1.261 511 K HN 0.492 nan 8.250 nan 0.000 0.445 512 A N 4.833 127.087 122.820 -0.943 0.000 2.454 512 A HA 0.257 4.580 4.320 0.004 0.000 0.260 512 A C -1.200 176.042 177.584 -0.571 0.000 1.106 512 A CA -0.949 50.450 52.037 -1.063 0.000 0.780 512 A CB 0.118 18.885 19.000 -0.389 0.000 1.044 512 A HN 0.366 nan 8.150 nan 0.000 0.498 513 P HA -0.113 nan 4.420 nan 0.000 0.220 513 P C 0.002 177.165 177.300 -0.229 0.000 1.148 513 P CA 0.578 63.555 63.100 -0.206 0.000 0.803 513 P CB -0.012 31.664 31.700 -0.040 0.000 0.782 514 R N -1.607 118.682 120.500 -0.351 0.000 3.267 514 R HA -0.099 4.243 4.340 0.004 0.000 0.254 514 R C 0.637 176.759 176.300 -0.297 0.000 0.993 514 R CA 0.272 55.928 56.100 -0.739 0.000 0.670 514 R CB -2.525 27.348 30.300 -0.711 0.000 1.125 514 R HN 0.356 nan 8.270 nan 0.000 0.434 515 G N -0.597 108.200 108.800 -0.004 0.000 2.932 515 G HA2 0.435 4.397 3.960 0.004 0.000 0.283 515 G HA3 0.435 4.397 3.960 0.004 0.000 0.283 515 G C 0.206 175.187 174.900 0.134 0.000 1.336 515 G CA -0.616 44.520 45.100 0.060 0.000 1.056 515 G HN 0.199 nan 8.290 nan 0.000 0.522 516 R N -1.579 118.932 120.500 0.017 0.000 2.200 516 R HA 0.203 4.546 4.340 0.004 0.000 0.208 516 R C -0.073 175.923 176.300 -0.506 0.000 1.033 516 R CA 0.723 56.701 56.100 -0.204 0.000 1.000 516 R CB -0.086 30.020 30.300 -0.325 0.000 0.906 516 R HN 0.348 nan 8.270 nan 0.000 0.462 517 F N 0.999 120.955 119.950 0.010 0.000 2.566 517 F HA 0.273 4.803 4.527 0.004 0.000 0.347 517 F C -1.073 174.754 175.800 0.045 0.000 1.515 517 F CA -1.142 56.643 58.000 -0.358 0.000 1.103 517 F CB 0.939 39.536 39.000 -0.671 0.000 1.385 517 F HN -0.196 nan 8.300 nan 0.000 0.560 518 D N 1.708 122.361 120.400 0.422 0.000 2.313 518 D HA 0.187 4.830 4.640 0.004 0.000 0.239 518 D C 0.190 176.826 176.300 0.560 0.000 1.142 518 D CA 0.008 54.309 54.000 0.501 0.000 0.847 518 D CB 2.251 43.394 40.800 0.571 0.000 1.082 518 D HN -0.042 nan 8.370 nan 0.000 0.480 519 V N 3.722 123.909 119.914 0.456 0.000 2.540 519 V HA -0.042 4.081 4.120 0.004 0.000 0.297 519 V C 1.021 177.185 176.094 0.116 0.000 1.024 519 V CA -0.148 62.278 62.300 0.211 0.000 1.105 519 V CB 0.069 31.963 31.823 0.119 0.000 0.938 519 V HN 0.356 nan 8.190 nan 0.000 0.482 520 L N 8.536 129.716 121.223 -0.072 0.000 2.467 520 L HA 0.284 4.626 4.340 0.004 0.000 0.270 520 L C -1.676 174.999 176.870 -0.325 0.000 1.205 520 L CA -1.320 53.319 54.840 -0.335 0.000 0.828 520 L CB 0.551 42.513 42.059 -0.162 0.000 1.101 520 L HN 0.484 nan 8.230 nan 0.000 0.479 521 P HA 0.142 nan 4.420 nan 0.000 0.274 521 P C -0.875 176.350 177.300 -0.125 0.000 1.237 521 P CA -0.414 62.470 63.100 -0.360 0.000 0.793 521 P CB 0.756 32.079 31.700 -0.629 0.000 0.977 522 L N 1.799 123.031 121.223 0.015 0.000 2.380 522 L HA 0.233 4.575 4.340 0.004 0.000 0.273 522 L C 0.528 177.467 176.870 0.116 0.000 1.138 522 L CA -0.609 54.306 54.840 0.124 0.000 0.832 522 L CB 0.274 42.463 42.059 0.216 0.000 1.124 522 L HN 0.268 nan 8.230 nan 0.000 0.454 523 L N 5.541 126.870 121.223 0.176 0.000 2.316 523 L HA 0.524 4.867 4.340 0.004 0.000 0.280 523 L C -0.887 175.988 176.870 0.009 0.000 1.006 523 L CA 0.016 54.877 54.840 0.035 0.000 0.836 523 L CB 1.077 43.165 42.059 0.049 0.000 1.221 523 L HN 0.369 nan 8.230 nan 0.000 0.418 524 L N 4.804 125.996 121.223 -0.051 0.000 2.356 524 L HA 0.576 4.919 4.340 0.004 0.000 0.277 524 L C -0.534 176.245 176.870 -0.152 0.000 0.996 524 L CA -0.568 54.261 54.840 -0.019 0.000 0.822 524 L CB 1.922 44.030 42.059 0.082 0.000 1.256 524 L HN 0.596 nan 8.230 nan 0.000 0.413 525 Q N 2.994 122.712 119.800 -0.137 0.000 2.333 525 Q HA 0.765 5.107 4.340 0.004 0.000 0.265 525 Q C -1.396 174.454 176.000 -0.251 0.000 0.989 525 Q CA -0.580 55.107 55.803 -0.193 0.000 0.842 525 Q CB 2.177 30.894 28.738 -0.035 0.000 1.262 525 Q HN 0.770 nan 8.270 nan 0.000 0.451 526 A N 4.205 126.797 122.820 -0.380 0.000 2.342 526 A HA 0.391 4.714 4.320 0.004 0.000 0.323 526 A C 0.112 177.167 177.584 -0.881 0.000 1.125 526 A CA -0.392 51.135 52.037 -0.851 0.000 0.785 526 A CB 0.786 19.515 19.000 -0.453 0.000 1.221 526 A HN 1.127 nan 8.150 nan 0.000 0.463 527 N N 0.959 118.759 118.700 -1.500 0.000 2.725 527 N HA -0.250 4.493 4.740 0.004 0.000 0.249 527 N C 1.008 176.384 175.510 -0.222 0.000 1.103 527 N CA 1.437 54.158 53.050 -0.548 0.000 0.707 527 N CB -0.682 37.669 38.487 -0.227 0.000 1.043 527 N HN 2.258 nan 8.380 nan 0.000 0.553 528 G N -1.154 107.505 108.800 -0.235 0.000 2.184 528 G HA2 -0.329 3.633 3.960 0.004 0.000 0.264 528 G HA3 -0.329 3.633 3.960 0.004 0.000 0.264 528 G C 0.176 175.033 174.900 -0.072 0.000 0.975 528 G CA 0.550 45.570 45.100 -0.134 0.000 0.642 528 G HN 0.586 nan 8.290 nan 0.000 0.536 529 N N 1.364 119.994 118.700 -0.118 0.000 2.399 529 N HA 0.268 5.010 4.740 0.004 0.000 0.250 529 N C 0.033 175.482 175.510 -0.101 0.000 1.272 529 N CA -0.159 52.848 53.050 -0.072 0.000 0.928 529 N CB 0.293 38.727 38.487 -0.088 0.000 1.158 529 N HN 0.196 nan 8.380 nan 0.000 0.463 530 D N 1.298 121.649 120.400 -0.081 0.000 2.472 530 D HA 0.073 4.715 4.640 0.004 0.000 0.237 530 D C -1.827 174.238 176.300 -0.392 0.000 1.141 530 D CA -0.287 53.549 54.000 -0.272 0.000 0.875 530 D CB 0.085 40.896 40.800 0.019 0.000 1.192 530 D HN 0.296 nan 8.370 nan 0.000 0.450 531 P HA 0.211 nan 4.420 nan 0.000 0.276 531 P C -0.736 176.315 177.300 -0.414 0.000 1.244 531 P CA -0.367 62.337 63.100 -0.660 0.000 0.801 531 P CB 1.178 32.078 31.700 -1.334 0.000 1.006 532 E N 0.435 120.439 120.200 -0.325 0.000 2.312 532 E HA 0.491 4.843 4.350 0.004 0.000 0.267 532 E C -0.649 175.611 176.600 -0.566 0.000 0.894 532 E CA -0.956 55.200 56.400 -0.407 0.000 0.773 532 E CB 1.700 31.161 29.700 -0.399 0.000 1.241 532 E HN 0.334 nan 8.360 nan 0.000 0.432 533 L N 2.464 123.256 121.223 -0.718 0.000 2.334 533 L HA 0.501 4.843 4.340 0.004 0.000 0.277 533 L C -0.982 175.251 176.870 -1.062 0.000 1.075 533 L CA -0.269 54.199 54.840 -0.620 0.000 0.804 533 L CB 0.347 42.181 42.059 -0.373 0.000 1.174 533 L HN 0.451 nan 8.230 nan 0.000 0.438 534 F N 0.724 120.470 119.950 -0.339 0.000 2.608 534 F HA 0.324 4.853 4.527 0.004 0.000 0.309 534 F C -0.163 175.452 175.800 -0.308 0.000 1.103 534 F CA -0.658 57.016 58.000 -0.543 0.000 0.954 534 F CB 1.808 40.161 39.000 -1.079 0.000 1.267 534 F HN 0.339 nan 8.300 nan 0.000 0.444 535 Q N 3.597 123.371 119.800 -0.043 0.000 2.303 535 Q HA 0.516 4.858 4.340 0.004 0.000 0.257 535 Q C -0.641 175.521 176.000 0.270 0.000 0.941 535 Q CA -0.577 55.291 55.803 0.108 0.000 0.931 535 Q CB 1.024 29.845 28.738 0.138 0.000 1.215 535 Q HN 0.677 nan 8.270 nan 0.000 0.437 536 I N 6.743 127.481 120.570 0.279 0.000 2.683 536 I HA 0.043 4.215 4.170 0.004 0.000 0.286 536 I C -1.923 174.323 176.117 0.215 0.000 1.175 536 I CA -1.695 59.780 61.300 0.291 0.000 1.429 536 I CB 0.310 38.393 38.000 0.139 0.000 1.371 536 I HN 0.479 nan 8.210 nan 0.000 0.569 537 P HA 0.036 nan 4.420 nan 0.000 0.263 537 P C -2.030 175.333 177.300 0.105 0.000 1.195 537 P CA -0.871 62.317 63.100 0.146 0.000 0.762 537 P CB 0.130 31.894 31.700 0.107 0.000 0.799 538 P HA -0.214 nan 4.420 nan 0.000 0.216 538 P C 1.381 178.724 177.300 0.071 0.000 1.150 538 P CA 1.392 64.548 63.100 0.093 0.000 0.843 538 P CB -0.222 31.536 31.700 0.096 0.000 0.787 539 E N -0.455 119.782 120.200 0.061 0.000 2.333 539 E HA -0.149 4.204 4.350 0.004 0.000 0.198 539 E C 1.355 177.977 176.600 0.037 0.000 1.007 539 E CA 1.051 57.478 56.400 0.045 0.000 0.845 539 E CB -0.901 28.823 29.700 0.039 0.000 0.766 539 E HN 0.213 nan 8.360 nan 0.000 0.507 540 L N 0.974 122.220 121.223 0.039 0.000 2.509 540 L HA 0.088 4.431 4.340 0.004 0.000 0.222 540 L C 0.603 177.494 176.870 0.034 0.000 1.123 540 L CA 0.376 55.234 54.840 0.029 0.000 0.856 540 L CB 0.473 42.541 42.059 0.015 0.000 0.985 540 L HN -0.102 nan 8.230 nan 0.000 0.456 541 V N 1.621 121.560 119.914 0.042 0.000 2.304 541 V HA 0.179 4.302 4.120 0.004 0.000 0.262 541 V C -0.013 176.115 176.094 0.056 0.000 1.061 541 V CA -0.732 61.595 62.300 0.044 0.000 0.872 541 V CB 1.032 32.880 31.823 0.042 0.000 1.077 541 V HN -0.017 nan 8.190 nan 0.000 0.480 542 L N 5.992 127.251 121.223 0.059 0.000 2.319 542 L HA 0.478 4.821 4.340 0.004 0.000 0.280 542 L C 0.144 177.049 176.870 0.059 0.000 1.099 542 L CA 0.693 55.559 54.840 0.043 0.000 0.828 542 L CB 0.537 42.614 42.059 0.030 0.000 1.150 542 L HN 0.657 nan 8.230 nan 0.000 0.442 543 E N 3.287 123.502 120.200 0.025 0.000 2.336 543 E HA 0.624 4.977 4.350 0.004 0.000 0.267 543 E C -1.511 175.040 176.600 -0.081 0.000 0.906 543 E CA -1.011 55.405 56.400 0.027 0.000 0.781 543 E CB 2.533 32.287 29.700 0.090 0.000 1.261 543 E HN 0.351 nan 8.360 nan 0.000 0.436 544 V N 2.649 122.490 119.914 -0.121 0.000 2.443 544 V HA 0.307 4.429 4.120 0.004 0.000 0.293 544 V C -2.444 173.626 176.094 -0.040 0.000 1.021 544 V CA -2.110 60.073 62.300 -0.196 0.000 0.848 544 V CB 1.288 32.765 31.823 -0.577 0.000 0.998 544 V HN 0.536 nan 8.190 nan 0.000 0.424 545 P HA 0.248 nan 4.420 nan 0.000 0.271 545 P C -0.696 176.655 177.300 0.085 0.000 1.216 545 P CA -0.101 63.013 63.100 0.023 0.000 0.771 545 P CB 0.535 32.246 31.700 0.019 0.000 0.864 546 I N 4.445 125.111 120.570 0.160 0.000 2.315 546 I HA 0.335 4.507 4.170 0.004 0.000 0.291 546 I C 1.070 177.373 176.117 0.311 0.000 1.006 546 I CA -0.379 61.073 61.300 0.253 0.000 1.265 546 I CB 0.318 38.551 38.000 0.388 0.000 1.387 546 I HN 0.447 nan 8.210 nan 0.000 0.475 547 R N 5.337 125.970 120.500 0.221 0.000 2.867 547 R HA 0.532 4.874 4.340 0.004 0.000 0.268 547 R C -1.172 175.175 176.300 0.078 0.000 1.014 547 R CA -0.685 55.557 56.100 0.236 0.000 0.946 547 R CB 2.145 32.572 30.300 0.212 0.000 1.208 547 R HN 0.589 nan 8.270 nan 0.000 0.477 548 H N 1.567 120.552 119.070 -0.141 0.000 2.492 548 H HA 0.305 4.864 4.556 0.004 0.000 0.345 548 H C -1.799 173.252 175.328 -0.462 0.000 1.136 548 H CA -2.072 53.735 56.048 -0.401 0.000 1.202 548 H CB 2.515 31.956 29.762 -0.534 0.000 1.524 548 H HN 0.315 nan 8.280 nan 0.000 0.506 549 P HA -0.082 nan 4.420 nan 0.000 0.218 549 P C 0.448 177.435 177.300 -0.521 0.000 1.149 549 P CA 1.306 63.693 63.100 -1.188 0.000 0.817 549 P CB 0.691 31.521 31.700 -1.451 0.000 0.785 550 K N -2.214 117.980 120.400 -0.344 0.000 2.399 550 K HA 0.154 4.476 4.320 0.004 0.000 0.196 550 K C 0.170 176.682 176.600 -0.146 0.000 1.117 550 K CA 0.083 56.211 56.287 -0.264 0.000 0.965 550 K CB 0.274 32.535 32.500 -0.400 0.000 0.983 550 K HN 0.028 nan 8.250 nan 0.000 0.531 551 F N 2.323 122.224 119.950 -0.081 0.000 2.350 551 F HA 0.122 4.651 4.527 0.004 0.000 0.365 551 F C 1.100 176.632 175.800 -0.447 0.000 1.122 551 F CA -1.678 56.011 58.000 -0.518 0.000 1.139 551 F CB 0.870 39.137 39.000 -1.222 0.000 1.220 551 F HN -0.025 nan 8.300 nan 0.000 0.499 552 D N 3.535 123.903 120.400 -0.054 0.000 2.312 552 D HA -0.150 4.492 4.640 0.004 0.000 0.211 552 D C 1.925 178.277 176.300 0.087 0.000 0.964 552 D CA 0.914 54.935 54.000 0.035 0.000 0.877 552 D CB 0.028 40.883 40.800 0.092 0.000 0.924 552 D HN 0.628 nan 8.370 nan 0.000 0.515 553 W N -0.800 120.603 121.300 0.171 0.000 2.800 553 W HA 0.012 4.675 4.660 0.004 0.000 0.249 553 W C 1.134 177.724 176.519 0.117 0.000 1.294 553 W CA -0.488 56.914 57.345 0.096 0.000 1.402 553 W CB -1.173 28.294 29.460 0.010 0.000 1.126 553 W HN -0.094 nan 8.180 nan 0.000 0.652 554 F N 3.907 123.736 119.950 -0.201 0.000 2.171 554 F HA -0.217 4.313 4.527 0.004 0.000 0.300 554 F C 2.673 178.537 175.800 0.105 0.000 1.090 554 F CA 2.891 60.844 58.000 -0.078 0.000 1.293 554 F CB -0.213 38.646 39.000 -0.234 0.000 1.013 554 F HN -0.125 nan 8.300 nan 0.000 0.486 555 K N -0.679 119.903 120.400 0.303 0.000 2.147 555 K HA -0.179 4.143 4.320 0.004 0.000 0.205 555 K C 1.142 177.831 176.600 0.147 0.000 1.049 555 K CA 1.902 58.325 56.287 0.226 0.000 0.936 555 K CB -0.586 32.018 32.500 0.174 0.000 0.722 555 K HN 0.192 nan 8.250 nan 0.000 0.446 556 D N 1.152 121.641 120.400 0.149 0.000 2.363 556 D HA 0.010 4.653 4.640 0.004 0.000 0.226 556 D C 1.666 178.004 176.300 0.064 0.000 1.020 556 D CA 0.439 54.505 54.000 0.110 0.000 0.892 556 D CB 0.113 40.990 40.800 0.129 0.000 0.900 556 D HN 0.272 nan 8.370 nan 0.000 0.531 557 L N -0.031 121.202 121.223 0.017 0.000 2.362 557 L HA -0.000 4.342 4.340 0.004 0.000 0.219 557 L C 1.685 178.558 176.870 0.005 0.000 1.134 557 L CA 0.711 55.518 54.840 -0.056 0.000 0.807 557 L CB -0.395 41.512 42.059 -0.254 0.000 0.927 557 L HN 0.105 nan 8.230 nan 0.000 0.447 558 G N 0.383 109.212 108.800 0.048 0.000 2.143 558 G HA2 -0.281 3.682 3.960 0.004 0.000 0.248 558 G HA3 -0.281 3.682 3.960 0.004 0.000 0.248 558 G C 0.155 175.118 174.900 0.105 0.000 0.991 558 G CA -0.118 45.038 45.100 0.094 0.000 0.689 558 G HN 0.247 nan 8.290 nan 0.000 0.522 559 L N 0.093 121.336 121.223 0.033 0.000 2.349 559 L HA 0.635 4.977 4.340 0.004 0.000 0.275 559 L C 0.758 177.550 176.870 -0.131 0.000 1.115 559 L CA -0.207 54.592 54.840 -0.067 0.000 0.820 559 L CB 1.143 43.127 42.059 -0.126 0.000 1.135 559 L HN 0.477 nan 8.230 nan 0.000 0.445 560 K N 1.899 122.028 120.400 -0.453 0.000 2.495 560 K HA 0.575 4.897 4.320 0.004 0.000 0.268 560 K C -1.751 174.877 176.600 0.046 0.000 1.008 560 K CA -1.035 55.126 56.287 -0.210 0.000 0.882 560 K CB 2.568 34.890 32.500 -0.296 0.000 1.443 560 K HN 0.559 nan 8.250 nan 0.000 0.447 561 W N 1.619 122.922 121.300 0.005 0.000 3.075 561 W HA 0.345 5.007 4.660 0.005 0.000 0.334 561 W C -1.320 175.299 176.519 0.167 0.000 1.243 561 W CA -0.913 56.513 57.345 0.135 0.000 1.170 561 W CB 1.793 31.235 29.460 -0.030 0.000 1.452 561 W HN 0.708 nan 8.180 nan 0.000 0.572 562 Y N 0.257 120.509 120.300 -0.079 0.000 2.301 562 Y HA 0.556 5.108 4.550 0.004 0.000 0.325 562 Y C 0.967 177.083 175.900 0.361 0.000 1.203 562 Y CA -0.033 58.073 58.100 0.010 0.000 1.255 562 Y CB 0.449 38.764 38.460 -0.242 0.000 1.232 562 Y HN 0.441 nan 8.280 nan 0.000 0.501 563 G N 1.942 110.963 108.800 0.369 0.000 2.511 563 G HA2 -0.043 3.919 3.960 0.004 0.000 0.217 563 G HA3 -0.043 3.919 3.960 0.004 0.000 0.217 563 G C -0.229 175.010 174.900 0.565 0.000 1.133 563 G CA 0.118 45.498 45.100 0.466 0.000 0.792 563 G HN 0.560 nan 8.290 nan 0.000 0.539 564 L N 2.377 123.885 121.223 0.476 0.000 2.277 564 L HA 0.490 4.832 4.340 0.004 0.000 0.284 564 L C -2.385 174.644 176.870 0.265 0.000 1.028 564 L CA -2.650 52.372 54.840 0.303 0.000 0.835 564 L CB 1.745 43.923 42.059 0.198 0.000 1.215 564 L HN -0.195 nan 8.230 nan 0.000 0.425 565 P HA 0.348 nan 4.420 nan 0.000 0.287 565 P C -1.338 175.875 177.300 -0.146 0.000 1.307 565 P CA -0.277 62.713 63.100 -0.183 0.000 0.777 565 P CB 1.379 32.597 31.700 -0.803 0.000 0.883 566 A N 4.308 127.041 122.820 -0.144 0.000 2.605 566 A HA 0.377 4.699 4.320 0.004 0.000 0.293 566 A C -0.366 176.991 177.584 -0.379 0.000 1.216 566 A CA -0.642 51.241 52.037 -0.257 0.000 0.742 566 A CB 0.679 19.541 19.000 -0.230 0.000 1.170 566 A HN 0.297 nan 8.150 nan 0.000 0.443 567 V N 2.777 122.329 119.914 -0.603 0.000 2.521 567 V HA 0.229 4.351 4.120 0.004 0.000 0.286 567 V C 1.271 176.929 176.094 -0.727 0.000 1.034 567 V CA 1.354 63.254 62.300 -0.667 0.000 1.045 567 V CB 1.183 32.517 31.823 -0.815 0.000 0.974 567 V HN 1.095 nan 8.190 nan 0.000 0.480 568 S N 1.901 117.368 115.700 -0.388 0.000 2.733 568 S HA 0.056 4.529 4.470 0.004 0.000 0.247 568 S C 0.846 175.380 174.600 -0.110 0.000 1.043 568 S CA -0.021 58.036 58.200 -0.239 0.000 1.066 568 S CB -0.045 63.056 63.200 -0.165 0.000 1.045 568 S HN 0.806 nan 8.310 nan 0.000 0.586 569 N N 1.125 119.761 118.700 -0.107 0.000 2.203 569 N HA 0.300 5.043 4.740 0.004 0.000 0.207 569 N C 0.062 175.585 175.510 0.021 0.000 1.130 569 N CA -0.264 52.763 53.050 -0.039 0.000 0.861 569 N CB -0.248 38.208 38.487 -0.053 0.000 1.005 569 N HN 0.380 nan 8.380 nan 0.000 0.507 570 M N 0.346 119.977 119.600 0.052 0.000 2.494 570 M HA 0.386 4.868 4.480 0.004 0.000 0.300 570 M C -0.578 175.840 176.300 0.197 0.000 1.189 570 M CA -0.944 54.437 55.300 0.136 0.000 0.982 570 M CB 1.980 34.690 32.600 0.183 0.000 1.534 570 M HN 0.038 nan 8.290 nan 0.000 0.488 571 L N 2.048 123.387 121.223 0.194 0.000 2.341 571 L HA 0.573 4.916 4.340 0.004 0.000 0.278 571 L C -1.579 175.418 176.870 0.211 0.000 1.005 571 L CA -0.971 53.977 54.840 0.181 0.000 0.818 571 L CB 1.510 43.624 42.059 0.091 0.000 1.259 571 L HN 0.574 nan 8.230 nan 0.000 0.418 572 L N 4.721 126.073 121.223 0.215 0.000 2.272 572 L HA 0.468 4.811 4.340 0.004 0.000 0.289 572 L C -0.493 176.408 176.870 0.053 0.000 1.032 572 L CA 0.192 55.055 54.840 0.038 0.000 0.810 572 L CB 1.365 43.449 42.059 0.042 0.000 1.205 572 L HN 0.732 nan 8.230 nan 0.000 0.422 573 E N 5.965 126.114 120.200 -0.085 0.000 2.133 573 E HA 0.528 4.881 4.350 0.004 0.000 0.274 573 E C -1.470 175.057 176.600 -0.121 0.000 0.930 573 E CA -0.496 55.867 56.400 -0.062 0.000 0.770 573 E CB 0.950 30.607 29.700 -0.071 0.000 1.104 573 E HN 0.735 nan 8.360 nan 0.000 0.403 574 I N 3.960 124.465 120.570 -0.108 0.000 2.500 574 I HA 0.323 4.495 4.170 0.004 0.000 0.286 574 I C 0.593 176.464 176.117 -0.411 0.000 1.063 574 I CA -0.676 60.428 61.300 -0.327 0.000 1.062 574 I CB 1.954 39.743 38.000 -0.352 0.000 1.223 574 I HN 0.896 nan 8.210 nan 0.000 0.435 575 G N 4.118 112.659 108.800 -0.432 0.000 2.249 575 G HA2 -0.123 3.840 3.960 0.004 0.000 0.273 575 G HA3 -0.123 3.840 3.960 0.004 0.000 0.273 575 G C 1.013 175.939 174.900 0.043 0.000 1.036 575 G CA 0.613 45.633 45.100 -0.134 0.000 0.824 575 G HN 1.558 nan 8.290 nan 0.000 0.504 576 G N -1.907 106.882 108.800 -0.018 0.000 2.234 576 G HA2 -0.249 3.713 3.960 0.004 0.000 0.260 576 G HA3 -0.249 3.713 3.960 0.004 0.000 0.260 576 G C 0.558 175.423 174.900 -0.060 0.000 0.987 576 G CA 0.576 45.676 45.100 0.000 0.000 0.625 576 G HN 1.369 nan 8.290 nan 0.000 0.532 577 L N 0.754 121.892 121.223 -0.142 0.000 2.371 577 L HA 0.516 4.858 4.340 0.004 0.000 0.272 577 L C 0.368 177.044 176.870 -0.322 0.000 1.124 577 L CA -0.217 54.437 54.840 -0.311 0.000 0.816 577 L CB 0.887 42.651 42.059 -0.492 0.000 1.129 577 L HN 0.176 nan 8.230 nan 0.000 0.448 578 E N 2.936 122.883 120.200 -0.421 0.000 2.145 578 E HA 0.308 4.661 4.350 0.004 0.000 0.262 578 E C -1.404 174.955 176.600 -0.402 0.000 0.883 578 E CA -0.335 55.898 56.400 -0.278 0.000 0.748 578 E CB 1.202 30.815 29.700 -0.145 0.000 1.140 578 E HN 0.288 nan 8.360 nan 0.000 0.417 579 F N 2.071 121.997 119.950 -0.039 0.000 2.334 579 F HA 0.077 4.607 4.527 0.004 0.000 0.365 579 F C 1.563 177.402 175.800 0.065 0.000 1.124 579 F CA -0.421 57.580 58.000 0.001 0.000 1.166 579 F CB 0.896 39.880 39.000 -0.026 0.000 1.355 579 F HN 0.396 nan 8.300 nan 0.000 0.532 580 S N 1.164 116.973 115.700 0.181 0.000 2.522 580 S HA 0.312 4.784 4.470 0.004 0.000 0.227 580 S C 0.740 175.466 174.600 0.211 0.000 0.986 580 S CA 0.173 58.471 58.200 0.162 0.000 0.929 580 S CB 0.084 63.352 63.200 0.114 0.000 0.769 580 S HN 0.472 nan 8.310 nan 0.000 0.529 581 A N 0.932 123.930 122.820 0.297 0.000 2.375 581 A HA 0.604 4.927 4.320 0.004 0.000 0.291 581 A C -0.146 177.686 177.584 0.414 0.000 1.160 581 A CA -0.629 51.617 52.037 0.348 0.000 0.747 581 A CB 0.417 19.644 19.000 0.380 0.000 1.170 581 A HN 1.036 nan 8.150 nan 0.000 0.458 582 C N 0.684 120.177 119.300 0.322 0.000 3.104 582 C HA 0.449 4.912 4.460 0.004 0.000 0.206 582 C C -2.849 172.285 174.990 0.241 0.000 1.429 582 C CA -1.651 57.529 59.018 0.269 0.000 1.105 582 C CB -0.397 27.535 27.740 0.320 0.000 1.904 582 C HN 0.559 nan 8.230 nan 0.000 0.626 583 P HA 0.298 nan 4.420 nan 0.000 0.265 583 P C -0.572 176.754 177.300 0.043 0.000 1.193 583 P CA 1.040 64.097 63.100 -0.071 0.000 0.765 583 P CB 0.373 31.999 31.700 -0.122 0.000 0.823 584 F N -0.398 119.497 119.950 -0.093 0.000 2.599 584 F HA 0.780 5.310 4.527 0.004 0.000 0.311 584 F C -0.659 175.060 175.800 -0.135 0.000 1.076 584 F CA -1.223 56.728 58.000 -0.082 0.000 0.937 584 F CB 1.616 40.433 39.000 -0.306 0.000 1.282 584 F HN 0.384 nan 8.300 nan 0.000 0.460 585 S N 0.078 115.851 115.700 0.123 0.000 2.541 585 S HA 0.901 5.373 4.470 0.004 0.000 0.271 585 S C -0.703 173.850 174.600 -0.077 0.000 1.133 585 S CA -0.175 58.031 58.200 0.011 0.000 0.876 585 S CB 1.437 64.726 63.200 0.149 0.000 1.105 585 S HN 1.404 nan 8.310 nan 0.000 0.470 586 G N 0.372 109.070 108.800 -0.170 0.000 3.244 586 G HA2 0.755 4.717 3.960 0.004 0.000 0.197 586 G HA3 0.755 4.717 3.960 0.004 0.000 0.197 586 G C -1.178 173.707 174.900 -0.025 0.000 1.531 586 G CA -0.273 44.654 45.100 -0.288 0.000 0.747 586 G HN 1.106 nan 8.290 nan 0.000 0.763 587 W N -1.836 119.461 121.300 -0.005 0.000 3.042 587 W HA 0.778 5.440 4.660 0.004 0.000 0.342 587 W C -1.600 174.908 176.519 -0.018 0.000 1.240 587 W CA -2.232 55.123 57.345 0.016 0.000 1.166 587 W CB 0.373 29.893 29.460 0.099 0.000 1.469 587 W HN 0.407 nan 8.180 nan 0.000 0.579 588 Y N 2.441 122.936 120.300 0.325 0.000 2.336 588 Y HA 0.275 4.828 4.550 0.004 0.000 0.331 588 Y C 0.981 176.947 175.900 0.110 0.000 1.211 588 Y CA -0.527 57.635 58.100 0.104 0.000 1.346 588 Y CB 1.190 39.597 38.460 -0.088 0.000 1.271 588 Y HN 0.383 nan 8.280 nan 0.000 0.538 589 M N 2.432 122.177 119.600 0.241 0.000 2.233 589 M HA 0.303 4.785 4.480 0.004 0.000 0.355 589 M C 1.155 177.457 176.300 0.003 0.000 1.191 589 M CA 0.055 55.431 55.300 0.127 0.000 1.101 589 M CB 1.185 33.839 32.600 0.090 0.000 1.592 589 M HN 0.900 nan 8.290 nan 0.000 0.461 590 G N 1.363 110.125 108.800 -0.064 0.000 2.469 590 G HA2 -0.280 3.683 3.960 0.004 0.000 0.219 590 G HA3 -0.280 3.683 3.960 0.004 0.000 0.219 590 G C 1.170 175.922 174.900 -0.247 0.000 1.150 590 G CA 1.635 46.611 45.100 -0.207 0.000 0.763 590 G HN 0.885 nan 8.290 nan 0.000 0.561 591 T N -0.666 113.789 114.554 -0.164 0.000 2.929 591 T HA -0.049 4.304 4.350 0.004 0.000 0.271 591 T C 1.924 176.474 174.700 -0.250 0.000 1.085 591 T CA 1.622 63.586 62.100 -0.228 0.000 1.125 591 T CB -0.285 68.418 68.868 -0.275 0.000 0.874 591 T HN 0.545 nan 8.240 nan 0.000 0.494 592 E N 1.059 121.134 120.200 -0.208 0.000 2.077 592 E HA -0.048 4.305 4.350 0.004 0.000 0.193 592 E C 2.081 178.426 176.600 -0.425 0.000 0.989 592 E CA 1.430 57.719 56.400 -0.184 0.000 0.800 592 E CB -0.372 29.366 29.700 0.063 0.000 0.746 592 E HN 0.611 nan 8.360 nan 0.000 0.452 593 I N 0.367 120.507 120.570 -0.717 0.000 2.270 593 I HA -0.061 4.112 4.170 0.004 0.000 0.239 593 I C 2.598 178.166 176.117 -0.915 0.000 1.080 593 I CA 1.103 61.703 61.300 -1.167 0.000 1.383 593 I CB -0.536 36.565 38.000 -1.498 0.000 1.097 593 I HN 0.094 nan 8.210 nan 0.000 0.420 594 G N 0.396 108.865 108.800 -0.553 0.000 2.448 594 G HA2 -0.054 3.908 3.960 0.004 0.000 0.218 594 G HA3 -0.054 3.908 3.960 0.004 0.000 0.218 594 G C 1.575 176.410 174.900 -0.108 0.000 1.135 594 G CA 0.689 45.652 45.100 -0.227 0.000 0.784 594 G HN 0.213 nan 8.290 nan 0.000 0.543 595 V N 0.301 120.106 119.914 -0.183 0.000 2.391 595 V HA 0.072 4.194 4.120 0.004 0.000 0.237 595 V C 2.751 178.780 176.094 -0.109 0.000 1.046 595 V CA 0.902 63.125 62.300 -0.127 0.000 1.053 595 V CB -0.274 31.447 31.823 -0.171 0.000 0.704 595 V HN 0.112 nan 8.190 nan 0.000 0.475 596 R N 0.722 121.126 120.500 -0.161 0.000 2.051 596 R HA -0.021 4.322 4.340 0.004 0.000 0.225 596 R C 1.963 178.218 176.300 -0.075 0.000 1.155 596 R CA 1.495 57.526 56.100 -0.114 0.000 0.945 596 R CB -1.158 29.066 30.300 -0.128 0.000 0.840 596 R HN 0.470 nan 8.270 nan 0.000 0.432 597 D N 0.255 120.531 120.400 -0.206 0.000 2.144 597 D HA -0.148 4.495 4.640 0.004 0.000 0.199 597 D C 2.019 178.372 176.300 0.088 0.000 0.984 597 D CA 1.285 55.185 54.000 -0.167 0.000 0.834 597 D CB -0.260 40.098 40.800 -0.737 0.000 0.955 597 D HN 0.384 nan 8.370 nan 0.000 0.465 598 Y N -0.575 119.662 120.300 -0.105 0.000 2.397 598 Y HA 0.006 4.558 4.550 0.004 0.000 0.292 598 Y C 2.166 178.121 175.900 0.093 0.000 1.115 598 Y CA 0.138 58.255 58.100 0.029 0.000 1.208 598 Y CB 0.414 38.860 38.460 -0.023 0.000 1.046 598 Y HN 0.013 nan 8.280 nan 0.000 0.552 599 C N -0.825 118.590 119.300 0.192 0.000 3.228 599 C HA 0.173 4.636 4.460 0.004 0.000 0.290 599 C C 0.188 175.225 174.990 0.078 0.000 1.301 599 C CA -0.728 58.367 59.018 0.129 0.000 1.703 599 C CB -0.656 27.137 27.740 0.087 0.000 2.141 599 C HN 0.238 nan 8.230 nan 0.000 0.656 600 D N 1.621 122.060 120.400 0.065 0.000 2.449 600 D HA -0.014 4.629 4.640 0.004 0.000 0.236 600 D C 0.808 177.146 176.300 0.064 0.000 1.149 600 D CA 0.614 54.641 54.000 0.044 0.000 0.878 600 D CB 0.374 41.198 40.800 0.040 0.000 1.198 600 D HN 0.401 nan 8.370 nan 0.000 0.446 601 N N -0.209 118.517 118.700 0.044 0.000 2.223 601 N HA -0.154 4.589 4.740 0.004 0.000 0.185 601 N C 1.244 176.781 175.510 0.045 0.000 1.016 601 N CA 0.851 53.929 53.050 0.047 0.000 0.863 601 N CB 0.091 38.599 38.487 0.035 0.000 0.983 601 N HN 0.292 nan 8.380 nan 0.000 0.429 602 S N -0.294 115.431 115.700 0.041 0.000 2.631 602 S HA 0.245 4.718 4.470 0.004 0.000 0.217 602 S C 0.864 175.489 174.600 0.040 0.000 0.958 602 S CA -0.278 57.943 58.200 0.036 0.000 0.920 602 S CB 0.316 63.537 63.200 0.035 0.000 0.776 602 S HN 0.087 nan 8.310 nan 0.000 0.517 603 R N 0.014 120.552 120.500 0.064 0.000 3.066 603 R HA 0.388 4.731 4.340 0.004 0.000 0.143 603 R C 0.622 176.960 176.300 0.062 0.000 1.187 603 R CA -0.547 55.607 56.100 0.089 0.000 0.722 603 R CB -0.966 29.451 30.300 0.195 0.000 1.366 603 R HN 0.272 nan 8.270 nan 0.000 0.421 604 Y N 1.658 122.082 120.300 0.207 0.000 2.509 604 Y HA -0.008 4.544 4.550 0.004 0.000 0.293 604 Y C 0.728 176.703 175.900 0.126 0.000 1.133 604 Y CA 1.180 59.396 58.100 0.194 0.000 1.283 604 Y CB -0.179 38.465 38.460 0.307 0.000 1.001 604 Y HN 0.554 nan 8.280 nan 0.000 0.555 605 N N 1.023 119.870 118.700 0.246 0.000 2.688 605 N HA -0.223 4.520 4.740 0.004 0.000 0.258 605 N C 0.501 176.099 175.510 0.147 0.000 1.016 605 N CA 0.380 53.524 53.050 0.157 0.000 0.747 605 N CB -1.012 37.537 38.487 0.103 0.000 0.895 605 N HN 0.640 nan 8.380 nan 0.000 0.543 606 I N -2.774 117.890 120.570 0.157 0.000 3.793 606 I HA 0.055 4.227 4.170 0.004 0.000 0.315 606 I C 1.864 178.051 176.117 0.117 0.000 1.275 606 I CA -0.317 61.044 61.300 0.102 0.000 1.214 606 I CB -0.044 37.971 38.000 0.025 0.000 1.018 606 I HN 0.199 nan 8.210 nan 0.000 0.439 607 L N 1.251 122.568 121.223 0.157 0.000 2.021 607 L HA -0.215 4.127 4.340 0.004 0.000 0.215 607 L C 2.744 179.787 176.870 0.288 0.000 1.074 607 L CA 1.857 56.824 54.840 0.212 0.000 0.760 607 L CB -0.519 41.646 42.059 0.176 0.000 0.889 607 L HN 0.386 nan 8.230 nan 0.000 0.433 608 E N -0.435 119.914 120.200 0.248 0.000 2.031 608 E HA -0.288 4.065 4.350 0.004 0.000 0.193 608 E C 2.073 178.683 176.600 0.017 0.000 0.994 608 E CA 1.378 57.872 56.400 0.157 0.000 0.800 608 E CB -0.117 29.637 29.700 0.089 0.000 0.752 608 E HN 0.472 nan 8.360 nan 0.000 0.447 609 E N 0.559 120.760 120.200 0.002 0.000 2.085 609 E HA -0.173 4.179 4.350 0.004 0.000 0.194 609 E C 2.184 178.720 176.600 -0.106 0.000 0.994 609 E CA 0.990 57.347 56.400 -0.071 0.000 0.801 609 E CB 0.200 29.863 29.700 -0.061 0.000 0.743 609 E HN 0.027 nan 8.360 nan 0.000 0.453 610 V N 1.024 120.933 119.914 -0.008 0.000 2.295 610 V HA -0.260 3.862 4.120 0.004 0.000 0.246 610 V C 2.428 178.541 176.094 0.033 0.000 1.049 610 V CA 1.843 64.182 62.300 0.066 0.000 1.024 610 V CB -0.741 31.211 31.823 0.215 0.000 0.648 610 V HN 0.396 nan 8.190 nan 0.000 0.447 611 A N -0.600 122.274 122.820 0.090 0.000 1.933 611 A HA -0.227 4.096 4.320 0.004 0.000 0.218 611 A C 2.289 179.785 177.584 -0.147 0.000 1.175 611 A CA 1.863 53.937 52.037 0.062 0.000 0.628 611 A CB -0.424 18.723 19.000 0.246 0.000 0.814 611 A HN 0.530 nan 8.150 nan 0.000 0.444 612 K N -0.209 120.061 120.400 -0.216 0.000 1.991 612 K HA -0.157 4.165 4.320 0.004 0.000 0.212 612 K C 1.999 178.377 176.600 -0.370 0.000 1.049 612 K CA 1.543 57.661 56.287 -0.281 0.000 0.932 612 K CB -0.187 32.161 32.500 -0.252 0.000 0.717 612 K HN 0.240 nan 8.250 nan 0.000 0.441 613 K N 0.523 120.602 120.400 -0.535 0.000 2.152 613 K HA -0.105 4.217 4.320 0.004 0.000 0.206 613 K C 1.925 177.971 176.600 -0.924 0.000 1.048 613 K CA 1.353 57.051 56.287 -0.981 0.000 0.933 613 K CB -0.168 31.290 32.500 -1.736 0.000 0.721 613 K HN 0.281 nan 8.250 nan 0.000 0.447 614 M N 0.338 119.627 119.600 -0.517 0.000 2.619 614 M HA -0.078 4.404 4.480 0.004 0.000 0.251 614 M C -0.250 175.943 176.300 -0.179 0.000 1.106 614 M CA 0.369 55.521 55.300 -0.246 0.000 1.086 614 M CB -0.262 32.314 32.600 -0.041 0.000 1.465 614 M HN 0.056 nan 8.290 nan 0.000 0.506 615 D N 1.519 121.788 120.400 -0.219 0.000 2.689 615 D HA -0.161 4.482 4.640 0.004 0.000 0.237 615 D C -0.808 175.432 176.300 -0.100 0.000 1.148 615 D CA 0.412 54.314 54.000 -0.163 0.000 0.656 615 D CB -0.865 39.851 40.800 -0.139 0.000 1.050 615 D HN 0.300 nan 8.370 nan 0.000 0.426 616 L N -0.019 121.153 121.223 -0.086 0.000 2.453 616 L HA 0.243 4.586 4.340 0.004 0.000 0.261 616 L C 1.103 177.915 176.870 -0.096 0.000 1.179 616 L CA -0.528 54.299 54.840 -0.022 0.000 0.813 616 L CB 0.429 42.543 42.059 0.092 0.000 1.110 616 L HN 0.095 nan 8.230 nan 0.000 0.466 617 D N 2.267 122.645 120.400 -0.036 0.000 2.342 617 D HA 0.084 4.727 4.640 0.004 0.000 0.260 617 D C 0.354 176.550 176.300 -0.172 0.000 1.278 617 D CA 0.309 54.264 54.000 -0.074 0.000 0.910 617 D CB 0.923 41.724 40.800 0.002 0.000 1.079 617 D HN 0.391 nan 8.370 nan 0.000 0.496 618 M N 2.945 122.299 119.600 -0.410 0.000 2.371 618 M HA 0.145 4.628 4.480 0.004 0.000 0.246 618 M C 1.697 177.774 176.300 -0.371 0.000 1.103 618 M CA -0.151 54.622 55.300 -0.878 0.000 1.010 618 M CB 0.597 32.529 32.600 -1.113 0.000 1.457 618 M HN 0.185 nan 8.290 nan 0.000 0.486 619 R N 1.641 122.053 120.500 -0.147 0.000 2.115 619 R HA -0.011 4.331 4.340 0.004 0.000 0.226 619 R C 0.176 176.511 176.300 0.058 0.000 1.100 619 R CA 0.899 56.974 56.100 -0.042 0.000 0.980 619 R CB 0.109 30.388 30.300 -0.034 0.000 0.875 619 R HN 0.321 nan 8.270 nan 0.000 0.445 620 K N -0.578 119.897 120.400 0.125 0.000 2.427 620 K HA 0.243 4.566 4.320 0.004 0.000 0.252 620 K C 0.393 177.166 176.600 0.288 0.000 0.931 620 K CA -0.437 55.952 56.287 0.171 0.000 0.793 620 K CB 1.914 34.476 32.500 0.103 0.000 1.211 620 K HN -0.163 nan 8.250 nan 0.000 0.426 621 T N -1.677 113.012 114.554 0.226 0.000 2.849 621 T HA -0.233 4.120 4.350 0.004 0.000 0.270 621 T C 1.756 176.488 174.700 0.053 0.000 1.066 621 T CA 1.773 63.937 62.100 0.108 0.000 1.130 621 T CB -0.513 68.366 68.868 0.018 0.000 0.864 621 T HN 0.664 nan 8.240 nan 0.000 0.481 622 S N 1.707 117.454 115.700 0.079 0.000 2.607 622 S HA 0.013 4.486 4.470 0.004 0.000 0.224 622 S C 2.046 176.689 174.600 0.070 0.000 0.969 622 S CA 0.537 58.768 58.200 0.052 0.000 0.927 622 S CB -0.704 62.523 63.200 0.044 0.000 0.772 622 S HN 0.754 nan 8.310 nan 0.000 0.533 623 S N 1.760 117.535 115.700 0.125 0.000 2.522 623 S HA 0.207 4.680 4.470 0.004 0.000 0.227 623 S C 0.984 175.658 174.600 0.124 0.000 0.986 623 S CA 0.209 58.492 58.200 0.139 0.000 0.929 623 S CB -0.983 62.336 63.200 0.199 0.000 0.769 623 S HN 0.629 nan 8.310 nan 0.000 0.529 624 L N 0.755 122.015 121.223 0.062 0.000 3.717 624 L HA -0.175 4.168 4.340 0.004 0.000 0.411 624 L C 1.637 178.513 176.870 0.010 0.000 1.233 624 L CA 0.721 55.547 54.840 -0.024 0.000 0.917 624 L CB -2.545 39.514 42.059 0.001 0.000 1.902 624 L HN 0.754 nan 8.230 nan 0.000 0.894 625 W N 0.171 121.487 121.300 0.027 0.000 2.358 625 W HA -0.165 4.498 4.660 0.004 0.000 0.303 625 W C 1.742 178.285 176.519 0.040 0.000 1.208 625 W CA 1.396 58.759 57.345 0.030 0.000 1.274 625 W CB -0.724 28.746 29.460 0.016 0.000 1.138 625 W HN 0.263 nan 8.180 nan 0.000 0.515 626 K N 1.075 121.058 120.400 -0.694 0.000 2.026 626 K HA -0.181 4.142 4.320 0.004 0.000 0.208 626 K C 1.530 178.018 176.600 -0.187 0.000 1.048 626 K CA 2.446 58.379 56.287 -0.591 0.000 0.929 626 K CB -0.434 31.549 32.500 -0.861 0.000 0.713 626 K HN 0.049 nan 8.250 nan 0.000 0.439 627 D N 0.661 120.964 120.400 -0.161 0.000 2.123 627 D HA -0.162 4.480 4.640 0.004 0.000 0.196 627 D C 2.013 178.331 176.300 0.029 0.000 0.992 627 D CA 1.108 55.074 54.000 -0.055 0.000 0.833 627 D CB -0.027 40.743 40.800 -0.050 0.000 0.954 627 D HN 0.218 nan 8.370 nan 0.000 0.455 628 Q N 0.019 119.863 119.800 0.074 0.000 2.046 628 Q HA -0.068 4.274 4.340 0.004 0.000 0.200 628 Q C 2.354 178.463 176.000 0.182 0.000 0.975 628 Q CA 1.263 57.147 55.803 0.136 0.000 0.836 628 Q CB -0.193 28.643 28.738 0.165 0.000 0.896 628 Q HN 0.312 nan 8.270 nan 0.000 0.428 629 A N 0.972 123.918 122.820 0.210 0.000 1.908 629 A HA -0.204 4.118 4.320 0.004 0.000 0.218 629 A C 2.053 179.768 177.584 0.219 0.000 1.181 629 A CA 1.259 53.448 52.037 0.254 0.000 0.627 629 A CB -0.705 18.467 19.000 0.286 0.000 0.818 629 A HN 0.352 nan 8.150 nan 0.000 0.445 630 L N 0.023 121.329 121.223 0.137 0.000 2.012 630 L HA -0.147 4.196 4.340 0.004 0.000 0.210 630 L C 2.429 179.366 176.870 0.110 0.000 1.073 630 L CA 2.103 57.004 54.840 0.101 0.000 0.748 630 L CB -0.564 41.509 42.059 0.024 0.000 0.891 630 L HN 0.175 nan 8.230 nan 0.000 0.431 631 V N -0.209 119.771 119.914 0.109 0.000 2.295 631 V HA -0.250 3.873 4.120 0.004 0.000 0.246 631 V C 2.637 178.819 176.094 0.146 0.000 1.049 631 V CA 1.845 64.213 62.300 0.112 0.000 1.024 631 V CB -0.781 31.107 31.823 0.109 0.000 0.648 631 V HN 0.462 nan 8.190 nan 0.000 0.447 632 E N -0.081 120.247 120.200 0.215 0.000 2.110 632 E HA -0.166 4.187 4.350 0.004 0.000 0.193 632 E C 2.129 178.880 176.600 0.253 0.000 0.988 632 E CA 1.295 57.873 56.400 0.297 0.000 0.804 632 E CB -0.319 29.619 29.700 0.397 0.000 0.745 632 E HN 0.590 nan 8.360 nan 0.000 0.458 633 I N 1.530 122.263 120.570 0.272 0.000 2.252 633 I HA -0.233 3.939 4.170 0.004 0.000 0.245 633 I C 2.103 178.298 176.117 0.129 0.000 1.102 633 I CA 0.800 62.276 61.300 0.294 0.000 1.385 633 I CB -0.190 38.037 38.000 0.379 0.000 1.064 633 I HN 0.053 nan 8.210 nan 0.000 0.414 634 N N 0.655 119.409 118.700 0.089 0.000 2.270 634 N HA -0.051 4.691 4.740 0.004 0.000 0.181 634 N C 1.978 177.485 175.510 -0.006 0.000 1.016 634 N CA 1.144 54.207 53.050 0.022 0.000 0.870 634 N CB 0.076 38.574 38.487 0.018 0.000 0.979 634 N HN 0.353 nan 8.380 nan 0.000 0.431 635 I N 1.318 121.879 120.570 -0.014 0.000 2.226 635 I HA -0.233 3.940 4.170 0.004 0.000 0.245 635 I C 2.429 178.443 176.117 -0.172 0.000 1.100 635 I CA 0.765 62.002 61.300 -0.105 0.000 1.374 635 I CB -0.232 37.663 38.000 -0.175 0.000 1.057 635 I HN 0.051 nan 8.210 nan 0.000 0.413 636 A N 0.370 123.055 122.820 -0.226 0.000 1.902 636 A HA -0.159 4.163 4.320 0.004 0.000 0.217 636 A C 2.420 179.970 177.584 -0.056 0.000 1.181 636 A CA 1.740 53.603 52.037 -0.290 0.000 0.623 636 A CB -0.961 17.551 19.000 -0.812 0.000 0.818 636 A HN 0.237 nan 8.150 nan 0.000 0.443 637 V N 0.066 119.968 119.914 -0.020 0.000 2.287 637 V HA -0.278 3.844 4.120 0.004 0.000 0.248 637 V C 2.597 178.700 176.094 0.015 0.000 1.053 637 V CA 2.111 64.419 62.300 0.014 0.000 1.027 637 V CB -0.795 30.942 31.823 -0.144 0.000 0.646 637 V HN 0.570 nan 8.190 nan 0.000 0.447 638 L N -1.422 119.784 121.223 -0.028 0.000 2.027 638 L HA -0.203 4.139 4.340 0.004 0.000 0.206 638 L C 2.512 179.423 176.870 0.069 0.000 1.074 638 L CA 2.009 56.848 54.840 -0.002 0.000 0.745 638 L CB -0.779 41.274 42.059 -0.011 0.000 0.898 638 L HN 0.397 nan 8.230 nan 0.000 0.433 639 Y N 0.596 120.848 120.300 -0.080 0.000 2.151 639 Y HA -0.308 4.244 4.550 0.004 0.000 0.284 639 Y C 2.700 178.585 175.900 -0.026 0.000 1.166 639 Y CA 1.795 59.839 58.100 -0.094 0.000 1.163 639 Y CB -0.251 38.086 38.460 -0.204 0.000 0.974 639 Y HN 0.086 nan 8.280 nan 0.000 0.511 640 S N -0.200 115.471 115.700 -0.047 0.000 2.357 640 S HA -0.112 4.361 4.470 0.004 0.000 0.221 640 S C 1.756 176.335 174.600 -0.034 0.000 1.031 640 S CA 1.185 59.332 58.200 -0.088 0.000 0.982 640 S CB -0.679 62.577 63.200 0.093 0.000 0.853 640 S HN 0.417 nan 8.310 nan 0.000 0.458 641 F N 2.214 122.101 119.950 -0.104 0.000 2.095 641 F HA -0.126 4.403 4.527 0.005 0.000 0.298 641 F C 2.667 178.405 175.800 -0.104 0.000 1.104 641 F CA 1.203 59.161 58.000 -0.069 0.000 1.232 641 F CB -0.724 38.261 39.000 -0.026 0.000 0.987 641 F HN 0.224 nan 8.300 nan 0.000 0.475 642 Q N -0.680 119.153 119.800 0.054 0.000 2.084 642 Q HA -0.168 4.174 4.340 0.004 0.000 0.202 642 Q C 2.387 178.310 176.000 -0.129 0.000 0.978 642 Q CA 1.852 57.632 55.803 -0.039 0.000 0.844 642 Q CB -0.393 28.323 28.738 -0.037 0.000 0.898 642 Q HN 0.273 nan 8.270 nan 0.000 0.426 643 S N 1.063 116.607 115.700 -0.259 0.000 2.382 643 S HA -0.129 4.343 4.470 0.004 0.000 0.228 643 S C 0.994 175.480 174.600 -0.189 0.000 1.027 643 S CA 1.347 59.368 58.200 -0.299 0.000 0.991 643 S CB -0.121 62.763 63.200 -0.527 0.000 0.823 643 S HN 0.332 nan 8.310 nan 0.000 0.469 644 D N 0.580 120.875 120.400 -0.175 0.000 2.340 644 D HA 0.144 4.786 4.640 0.004 0.000 0.220 644 D C 0.052 176.282 176.300 -0.117 0.000 1.039 644 D CA 0.136 54.049 54.000 -0.145 0.000 0.866 644 D CB -0.059 40.634 40.800 -0.179 0.000 0.913 644 D HN 0.315 nan 8.370 nan 0.000 0.523 645 K N -0.581 119.761 120.400 -0.097 0.000 3.125 645 K HA -0.134 4.188 4.320 0.004 0.000 0.268 645 K C -0.781 175.781 176.600 -0.063 0.000 1.078 645 K CA 0.089 56.332 56.287 -0.073 0.000 0.775 645 K CB -1.820 30.638 32.500 -0.069 0.000 1.253 645 K HN 0.033 nan 8.250 nan 0.000 0.486 646 V N 1.308 121.192 119.914 -0.051 0.000 2.398 646 V HA 0.139 4.261 4.120 0.004 0.000 0.286 646 V C 0.871 177.041 176.094 0.126 0.000 1.026 646 V CA -0.642 61.656 62.300 -0.005 0.000 0.868 646 V CB 1.812 33.538 31.823 -0.161 0.000 0.982 646 V HN 0.226 nan 8.190 nan 0.000 0.443 647 T N 6.532 121.122 114.554 0.060 0.000 2.908 647 T HA 0.411 4.764 4.350 0.004 0.000 0.301 647 T C -0.234 174.544 174.700 0.129 0.000 1.019 647 T CA 0.822 62.886 62.100 -0.061 0.000 1.152 647 T CB 0.110 68.773 68.868 -0.342 0.000 0.966 647 T HN 0.579 nan 8.240 nan 0.000 0.540 648 I N 2.278 122.865 120.570 0.028 0.000 2.908 648 I HA 0.595 4.767 4.170 0.004 0.000 0.300 648 I C -1.590 174.561 176.117 0.058 0.000 1.385 648 I CA -0.950 60.407 61.300 0.096 0.000 1.004 648 I CB 1.931 39.920 38.000 -0.018 0.000 1.309 648 I HN 0.447 nan 8.210 nan 0.000 0.449 649 V N 5.120 125.124 119.914 0.150 0.000 2.656 649 V HA 0.486 4.608 4.120 0.004 0.000 0.307 649 V C -1.047 175.098 176.094 0.085 0.000 1.051 649 V CA -0.269 62.114 62.300 0.138 0.000 0.893 649 V CB 2.178 34.163 31.823 0.271 0.000 0.999 649 V HN 0.879 nan 8.190 nan 0.000 0.426 650 D N 3.957 124.383 120.400 0.043 0.000 2.358 650 D HA 0.160 4.802 4.640 0.004 0.000 0.244 650 D C 1.256 177.546 176.300 -0.018 0.000 1.163 650 D CA 0.241 54.240 54.000 -0.001 0.000 0.945 650 D CB 0.457 41.222 40.800 -0.058 0.000 1.152 650 D HN 0.743 nan 8.370 nan 0.000 0.451 651 H N -0.276 118.727 119.070 -0.110 0.000 2.495 651 H HA -0.109 4.450 4.556 0.004 0.000 0.287 651 H C 0.976 176.202 175.328 -0.171 0.000 1.033 651 H CA 1.109 57.058 56.048 -0.164 0.000 1.307 651 H CB -0.489 29.128 29.762 -0.241 0.000 1.401 651 H HN 0.510 nan 8.280 nan 0.000 0.555 652 H N 1.428 120.317 119.070 -0.300 0.000 2.276 652 H HA -0.017 4.541 4.556 0.004 0.000 0.301 652 H C 2.417 177.733 175.328 -0.020 0.000 1.073 652 H CA 1.433 57.401 56.048 -0.132 0.000 1.311 652 H CB -0.117 29.538 29.762 -0.178 0.000 1.379 652 H HN 0.318 nan 8.280 nan 0.000 0.494 653 S N 0.933 116.693 115.700 0.099 0.000 2.365 653 S HA -0.183 4.290 4.470 0.004 0.000 0.225 653 S C 2.490 177.163 174.600 0.121 0.000 1.039 653 S CA 1.164 59.422 58.200 0.097 0.000 1.033 653 S CB -0.437 62.810 63.200 0.078 0.000 0.887 653 S HN 0.555 nan 8.310 nan 0.000 0.447 654 A N 1.574 124.466 122.820 0.120 0.000 1.902 654 A HA -0.148 4.175 4.320 0.004 0.000 0.217 654 A C 2.473 180.162 177.584 0.176 0.000 1.181 654 A CA 2.263 54.391 52.037 0.151 0.000 0.623 654 A CB -1.428 17.651 19.000 0.131 0.000 0.818 654 A HN 0.663 nan 8.150 nan 0.000 0.443 655 T N -2.245 112.400 114.554 0.151 0.000 2.857 655 T HA -0.097 4.256 4.350 0.004 0.000 0.266 655 T C 1.748 176.590 174.700 0.236 0.000 1.048 655 T CA 1.371 63.587 62.100 0.193 0.000 1.139 655 T CB -0.302 68.645 68.868 0.132 0.000 0.874 655 T HN 0.619 nan 8.240 nan 0.000 0.455 656 E N 1.142 121.451 120.200 0.181 0.000 2.077 656 E HA -0.129 4.223 4.350 0.004 0.000 0.193 656 E C 2.280 178.972 176.600 0.152 0.000 0.989 656 E CA 1.238 57.731 56.400 0.154 0.000 0.800 656 E CB -0.231 29.541 29.700 0.120 0.000 0.746 656 E HN 0.509 nan 8.360 nan 0.000 0.452 657 S N 0.015 115.816 115.700 0.169 0.000 2.383 657 S HA -0.125 4.347 4.470 0.004 0.000 0.227 657 S C 1.449 176.174 174.600 0.208 0.000 1.026 657 S CA 0.943 59.242 58.200 0.165 0.000 0.981 657 S CB -0.396 62.905 63.200 0.168 0.000 0.818 657 S HN 0.394 nan 8.310 nan 0.000 0.472 658 F N 2.473 122.497 119.950 0.124 0.000 2.134 658 F HA -0.110 4.419 4.527 0.004 0.000 0.299 658 F C 1.812 177.713 175.800 0.169 0.000 1.097 658 F CA 1.033 59.128 58.000 0.158 0.000 1.264 658 F CB -0.254 38.822 39.000 0.127 0.000 1.001 658 F HN 0.093 nan 8.300 nan 0.000 0.479 659 I N 0.715 121.337 120.570 0.086 0.000 2.179 659 I HA -0.301 3.872 4.170 0.004 0.000 0.242 659 I C 2.255 178.327 176.117 -0.075 0.000 1.088 659 I CA 1.542 62.832 61.300 -0.017 0.000 1.357 659 I CB -1.343 36.711 38.000 0.091 0.000 1.051 659 I HN 0.204 nan 8.210 nan 0.000 0.409 660 K N -0.365 120.034 120.400 -0.001 0.000 2.032 660 K HA -0.270 4.053 4.320 0.004 0.000 0.209 660 K C 2.198 178.791 176.600 -0.012 0.000 1.048 660 K CA 1.843 58.133 56.287 0.005 0.000 0.927 660 K CB -0.494 32.032 32.500 0.044 0.000 0.712 660 K HN 0.335 nan 8.250 nan 0.000 0.441 661 H N 0.983 119.991 119.070 -0.105 0.000 2.319 661 H HA -0.116 4.443 4.556 0.004 0.000 0.299 661 H C 2.060 177.276 175.328 -0.186 0.000 1.092 661 H CA 2.215 58.191 56.048 -0.120 0.000 1.302 661 H CB -0.144 29.548 29.762 -0.118 0.000 1.373 661 H HN 0.104 nan 8.280 nan 0.000 0.497 662 M N 0.148 119.443 119.600 -0.509 0.000 2.080 662 M HA -0.191 4.292 4.480 0.004 0.000 0.260 662 M C 1.924 178.154 176.300 -0.117 0.000 1.068 662 M CA 2.247 57.275 55.300 -0.454 0.000 1.109 662 M CB -0.067 32.230 32.600 -0.505 0.000 1.342 662 M HN 0.485 nan 8.290 nan 0.000 0.405 663 E N -0.079 120.054 120.200 -0.112 0.000 2.077 663 E HA -0.233 4.119 4.350 0.004 0.000 0.193 663 E C 1.695 178.291 176.600 -0.007 0.000 0.989 663 E CA 1.513 57.886 56.400 -0.045 0.000 0.800 663 E CB -0.382 29.279 29.700 -0.064 0.000 0.746 663 E HN 0.576 nan 8.360 nan 0.000 0.452 664 N N 0.968 119.635 118.700 -0.055 0.000 2.104 664 N HA -0.193 4.550 4.740 0.004 0.000 0.190 664 N C 1.698 177.173 175.510 -0.058 0.000 1.024 664 N CA 1.220 54.248 53.050 -0.038 0.000 0.853 664 N CB 0.095 38.572 38.487 -0.017 0.000 1.008 664 N HN 0.073 nan 8.380 nan 0.000 0.424 665 E N -0.531 119.566 120.200 -0.171 0.000 2.077 665 E HA -0.184 4.168 4.350 0.004 0.000 0.193 665 E C 1.829 178.359 176.600 -0.117 0.000 0.989 665 E CA 0.925 57.201 56.400 -0.208 0.000 0.800 665 E CB -0.490 28.957 29.700 -0.421 0.000 0.746 665 E HN 0.559 nan 8.360 nan 0.000 0.452 666 Y N 1.086 121.314 120.300 -0.120 0.000 2.128 666 Y HA -0.207 4.346 4.550 0.005 0.000 0.284 666 Y C 2.696 178.574 175.900 -0.035 0.000 1.154 666 Y CA 1.705 59.774 58.100 -0.052 0.000 1.149 666 Y CB -0.180 38.255 38.460 -0.041 0.000 0.976 666 Y HN -0.032 nan 8.280 nan 0.000 0.505 667 R N -0.930 119.634 120.500 0.106 0.000 2.066 667 R HA -0.153 4.190 4.340 0.004 0.000 0.232 667 R C 2.458 178.772 176.300 0.023 0.000 1.131 667 R CA 1.756 57.888 56.100 0.054 0.000 0.955 667 R CB -0.756 29.562 30.300 0.031 0.000 0.851 667 R HN 0.581 nan 8.270 nan 0.000 0.432 668 C N -1.653 117.651 119.300 0.007 0.000 2.551 668 C HA 0.312 4.775 4.460 0.004 0.000 0.277 668 C C 2.113 177.095 174.990 -0.014 0.000 1.349 668 C CA -0.164 58.856 59.018 0.003 0.000 1.750 668 C CB -0.113 27.638 27.740 0.019 0.000 2.058 668 C HN 0.336 nan 8.230 nan 0.000 0.518 669 R N 0.136 120.608 120.500 -0.046 0.000 2.419 669 R HA 0.312 4.655 4.340 0.004 0.000 0.235 669 R C 1.561 177.806 176.300 -0.090 0.000 0.899 669 R CA 0.877 56.934 56.100 -0.071 0.000 1.048 669 R CB 0.362 30.595 30.300 -0.112 0.000 1.182 669 R HN 0.674 nan 8.270 nan 0.000 0.544 670 G N -0.075 108.671 108.800 -0.090 0.000 2.143 670 G HA2 -0.177 3.786 3.960 0.004 0.000 0.249 670 G HA3 -0.177 3.786 3.960 0.004 0.000 0.249 670 G C 0.117 174.885 174.900 -0.219 0.000 0.981 670 G CA 0.085 45.136 45.100 -0.081 0.000 0.665 670 G HN 0.790 nan 8.290 nan 0.000 0.528 671 G N -2.433 106.094 108.800 -0.456 0.000 2.328 671 G HA2 0.534 4.496 3.960 0.004 0.000 0.299 671 G HA3 0.534 4.496 3.960 0.004 0.000 0.299 671 G C -0.891 173.644 174.900 -0.609 0.000 1.435 671 G CA 0.335 44.946 45.100 -0.815 0.000 0.865 671 G HN 1.803 nan 8.290 nan 0.000 0.601 672 C N 2.503 121.484 119.300 -0.531 0.000 3.027 672 C HA 0.647 5.109 4.460 0.004 0.000 0.350 672 C C -2.486 172.419 174.990 -0.142 0.000 1.042 672 C CA -1.269 57.607 59.018 -0.237 0.000 1.350 672 C CB 0.610 28.248 27.740 -0.170 0.000 1.809 672 C HN 0.673 nan 8.230 nan 0.000 0.513 673 P HA 0.390 nan 4.420 nan 0.000 0.267 673 P C -0.583 176.620 177.300 -0.163 0.000 1.205 673 P CA 0.658 63.393 63.100 -0.609 0.000 0.765 673 P CB 1.064 32.160 31.700 -1.007 0.000 0.828 674 A N 2.361 125.159 122.820 -0.037 0.000 2.488 674 A HA 0.414 4.736 4.320 0.004 0.000 0.298 674 A C -1.141 176.513 177.584 0.116 0.000 1.044 674 A CA -0.543 51.569 52.037 0.125 0.000 0.693 674 A CB 1.282 20.490 19.000 0.346 0.000 1.272 674 A HN 0.438 nan 8.150 nan 0.000 0.402 675 D N 1.948 122.408 120.400 0.100 0.000 2.443 675 D HA 0.164 4.806 4.640 0.004 0.000 0.221 675 D C 0.760 177.208 176.300 0.247 0.000 1.097 675 D CA -0.482 53.610 54.000 0.153 0.000 0.865 675 D CB 0.339 41.185 40.800 0.077 0.000 1.034 675 D HN 0.585 nan 8.370 nan 0.000 0.511 676 W N 3.903 125.250 121.300 0.080 0.000 2.321 676 W HA -0.250 4.412 4.660 0.005 0.000 0.306 676 W C 1.712 178.272 176.519 0.069 0.000 1.217 676 W CA 1.125 58.505 57.345 0.058 0.000 1.257 676 W CB 0.031 29.502 29.460 0.018 0.000 1.145 676 W HN 0.303 nan 8.180 nan 0.000 0.509 677 V N -0.388 119.846 119.914 0.532 0.000 2.380 677 V HA -0.324 3.799 4.120 0.004 0.000 0.251 677 V C 1.590 177.816 176.094 0.219 0.000 1.063 677 V CA 2.163 64.714 62.300 0.419 0.000 1.055 677 V CB -0.871 31.189 31.823 0.394 0.000 0.657 677 V HN 0.319 nan 8.190 nan 0.000 0.455 678 W N -1.420 119.889 121.300 0.015 0.000 2.588 678 W HA 0.198 4.860 4.660 0.004 0.000 0.277 678 W C 2.225 178.661 176.519 -0.139 0.000 1.221 678 W CA 0.046 57.365 57.345 -0.042 0.000 1.355 678 W CB -0.169 29.286 29.460 -0.008 0.000 1.083 678 W HN 0.065 nan 8.180 nan 0.000 0.581 679 I N 0.086 120.658 120.570 0.003 0.000 2.252 679 I HA -0.122 4.051 4.170 0.004 0.000 0.245 679 I C 0.655 176.596 176.117 -0.293 0.000 1.102 679 I CA 0.929 62.100 61.300 -0.216 0.000 1.385 679 I CB -1.584 36.218 38.000 -0.329 0.000 1.064 679 I HN -0.409 nan 8.210 nan 0.000 0.414 680 V N 3.919 123.567 119.914 -0.442 0.000 2.485 680 V HA 0.043 4.166 4.120 0.004 0.000 0.287 680 V C -1.877 174.042 176.094 -0.292 0.000 1.022 680 V CA -0.920 61.088 62.300 -0.486 0.000 1.067 680 V CB -0.050 31.218 31.823 -0.924 0.000 0.967 680 V HN 0.135 nan 8.190 nan 0.000 0.479 681 P HA 0.148 nan 4.420 nan 0.000 0.270 681 P C -1.951 175.220 177.300 -0.214 0.000 1.223 681 P CA -1.120 61.856 63.100 -0.207 0.000 0.785 681 P CB 0.112 31.693 31.700 -0.199 0.000 0.923 682 P HA 0.072 nan 4.420 nan 0.000 0.249 682 P C -0.078 177.112 177.300 -0.184 0.000 1.229 682 P CA 0.866 63.851 63.100 -0.192 0.000 0.788 682 P CB 0.116 31.697 31.700 -0.198 0.000 1.072 683 M N -4.480 114.973 119.600 -0.245 0.000 2.619 683 M HA 0.555 5.038 4.480 0.004 0.000 0.297 683 M C -0.184 175.997 176.300 -0.198 0.000 1.229 683 M CA -0.655 54.516 55.300 -0.214 0.000 0.860 683 M CB 1.933 34.386 32.600 -0.245 0.000 1.741 683 M HN -0.384 nan 8.290 nan 0.000 0.462 684 S N 0.530 116.169 115.700 -0.102 0.000 3.533 684 S HA -0.182 4.290 4.470 0.004 0.000 0.347 684 S C 1.126 175.696 174.600 -0.049 0.000 1.101 684 S CA 0.837 59.017 58.200 -0.034 0.000 1.009 684 S CB -1.944 61.303 63.200 0.078 0.000 0.916 684 S HN 1.200 nan 8.310 nan 0.000 0.496 685 G N 2.191 110.940 108.800 -0.086 0.000 2.681 685 G HA2 -0.360 3.602 3.960 0.004 0.000 0.220 685 G HA3 -0.360 3.602 3.960 0.004 0.000 0.220 685 G C 1.447 176.244 174.900 -0.172 0.000 1.210 685 G CA 1.683 46.747 45.100 -0.059 0.000 0.783 685 G HN 1.312 nan 8.290 nan 0.000 0.609 686 S N 0.579 115.945 115.700 -0.558 0.000 2.562 686 S HA 0.091 4.564 4.470 0.004 0.000 0.221 686 S C 2.088 176.655 174.600 -0.055 0.000 0.975 686 S CA 0.784 58.494 58.200 -0.818 0.000 0.918 686 S CB -0.355 62.010 63.200 -1.393 0.000 0.772 686 S HN 0.766 nan 8.310 nan 0.000 0.531 687 I N 0.859 121.441 120.570 0.021 0.000 3.812 687 I HA 0.244 4.417 4.170 0.004 0.000 0.320 687 I C 0.407 176.664 176.117 0.233 0.000 1.276 687 I CA -0.262 61.126 61.300 0.147 0.000 1.164 687 I CB -0.646 37.435 38.000 0.136 0.000 1.009 687 I HN 0.216 nan 8.210 nan 0.000 0.431 688 T N -1.573 113.108 114.554 0.212 0.000 2.902 688 T HA 0.458 4.810 4.350 0.004 0.000 0.283 688 T C -1.573 173.305 174.700 0.296 0.000 1.009 688 T CA -1.926 60.313 62.100 0.231 0.000 1.051 688 T CB 1.676 70.629 68.868 0.143 0.000 0.999 688 T HN -0.078 nan 8.240 nan 0.000 0.474 689 P HA -0.059 nan 4.420 nan 0.000 0.223 689 P C 1.832 179.336 177.300 0.339 0.000 1.151 689 P CA 0.803 64.097 63.100 0.325 0.000 0.787 689 P CB -0.352 31.479 31.700 0.218 0.000 0.788 690 V N -3.277 116.782 119.914 0.243 0.000 2.490 690 V HA -0.221 3.902 4.120 0.004 0.000 0.250 690 V C 2.348 178.508 176.094 0.111 0.000 1.061 690 V CA 1.341 63.743 62.300 0.171 0.000 1.064 690 V CB -2.279 29.573 31.823 0.048 0.000 0.670 690 V HN -0.085 nan 8.190 nan 0.000 0.461 691 F N 1.664 121.573 119.950 -0.067 0.000 2.161 691 F HA -0.187 4.342 4.527 0.004 0.000 0.300 691 F C 2.465 178.389 175.800 0.207 0.000 1.089 691 F CA 2.295 60.261 58.000 -0.057 0.000 1.282 691 F CB -0.249 38.626 39.000 -0.208 0.000 1.010 691 F HN 0.273 nan 8.300 nan 0.000 0.485 692 H N -1.003 118.406 119.070 0.566 0.000 2.539 692 H HA 0.086 4.644 4.556 0.004 0.000 0.267 692 H C 0.317 175.902 175.328 0.428 0.000 0.982 692 H CA 0.236 56.576 56.048 0.487 0.000 1.146 692 H CB -0.143 29.872 29.762 0.420 0.000 1.382 692 H HN 0.260 nan 8.280 nan 0.000 0.577 693 Q N 2.030 122.118 119.800 0.480 0.000 2.331 693 Q HA 0.137 4.480 4.340 0.004 0.000 0.257 693 Q C -0.545 175.704 176.000 0.416 0.000 0.957 693 Q CA -0.334 55.701 55.803 0.387 0.000 0.923 693 Q CB 0.680 29.608 28.738 0.316 0.000 1.212 693 Q HN 0.231 nan 8.270 nan 0.000 0.443 694 E N 3.496 123.890 120.200 0.323 0.000 2.392 694 E HA 0.224 4.577 4.350 0.004 0.000 0.264 694 E C -0.489 176.260 176.600 0.248 0.000 1.024 694 E CA 0.393 56.942 56.400 0.250 0.000 0.903 694 E CB 0.753 30.584 29.700 0.218 0.000 0.963 694 E HN 0.601 nan 8.360 nan 0.000 0.432 695 M N 2.306 122.055 119.600 0.250 0.000 2.550 695 M HA 0.413 4.896 4.480 0.004 0.000 0.292 695 M C -1.165 175.266 176.300 0.218 0.000 1.221 695 M CA -0.681 54.785 55.300 0.276 0.000 0.873 695 M CB 1.817 34.625 32.600 0.346 0.000 1.727 695 M HN 0.232 nan 8.290 nan 0.000 0.459 696 L N 1.649 123.012 121.223 0.233 0.000 2.333 696 L HA 0.515 4.858 4.340 0.004 0.000 0.280 696 L C -0.611 176.329 176.870 0.115 0.000 1.004 696 L CA -0.457 54.516 54.840 0.223 0.000 0.820 696 L CB 1.689 43.957 42.059 0.348 0.000 1.247 696 L HN 0.712 nan 8.230 nan 0.000 0.416 697 N N 3.219 121.985 118.700 0.110 0.000 2.424 697 N HA 0.516 5.259 4.740 0.004 0.000 0.271 697 N C -1.655 173.909 175.510 0.091 0.000 0.985 697 N CA -0.362 52.687 53.050 -0.003 0.000 0.921 697 N CB 1.234 39.747 38.487 0.044 0.000 1.149 697 N HN 0.491 nan 8.380 nan 0.000 0.492 698 Y N 0.212 120.539 120.300 0.045 0.000 2.670 698 Y HA 0.503 5.056 4.550 0.004 0.000 0.334 698 Y C -1.284 174.625 175.900 0.016 0.000 1.185 698 Y CA -1.367 56.754 58.100 0.034 0.000 1.053 698 Y CB 0.881 39.372 38.460 0.052 0.000 1.298 698 Y HN 0.197 nan 8.280 nan 0.000 0.459 699 R N 1.848 122.482 120.500 0.224 0.000 2.288 699 R HA 0.631 4.973 4.340 0.004 0.000 0.326 699 R C -1.435 174.937 176.300 0.121 0.000 0.959 699 R CA -0.514 55.644 56.100 0.096 0.000 0.834 699 R CB 1.177 31.508 30.300 0.051 0.000 1.157 699 R HN 0.618 nan 8.270 nan 0.000 0.470 700 L N 1.985 123.256 121.223 0.080 0.000 2.334 700 L HA 0.538 4.880 4.340 0.004 0.000 0.275 700 L C 0.600 177.478 176.870 0.013 0.000 1.036 700 L CA -0.820 54.060 54.840 0.067 0.000 0.807 700 L CB 1.971 44.072 42.059 0.071 0.000 1.231 700 L HN 0.614 nan 8.230 nan 0.000 0.438 701 T N -0.767 113.801 114.554 0.023 0.000 2.925 701 T HA 0.562 4.914 4.350 0.004 0.000 0.285 701 T C -2.567 172.163 174.700 0.050 0.000 1.021 701 T CA -2.184 59.920 62.100 0.008 0.000 1.042 701 T CB 1.501 70.379 68.868 0.016 0.000 1.037 701 T HN 0.208 nan 8.240 nan 0.000 0.481 702 P HA 0.289 nan 4.420 nan 0.000 0.269 702 P C -0.531 176.667 177.300 -0.170 0.000 1.217 702 P CA -0.172 62.877 63.100 -0.084 0.000 0.783 702 P CB 0.434 32.071 31.700 -0.104 0.000 0.898 703 S N -0.101 115.442 115.700 -0.260 0.000 2.570 703 S HA 0.626 5.098 4.470 0.004 0.000 0.270 703 S C -1.297 173.046 174.600 -0.428 0.000 1.149 703 S CA -0.855 57.171 58.200 -0.291 0.000 0.837 703 S CB 0.658 63.774 63.200 -0.140 0.000 1.124 703 S HN 0.123 nan 8.310 nan 0.000 0.465 704 F N 1.527 121.387 119.950 -0.150 0.000 2.410 704 F HA 0.563 5.092 4.527 0.004 0.000 0.349 704 F C 0.920 176.585 175.800 -0.225 0.000 1.117 704 F CA -0.256 57.643 58.000 -0.168 0.000 1.104 704 F CB 1.147 40.010 39.000 -0.228 0.000 1.122 704 F HN 0.484 nan 8.300 nan 0.000 0.483 705 E N 2.390 122.580 120.200 -0.017 0.000 2.263 705 E HA 0.281 4.634 4.350 0.004 0.000 0.264 705 E C -1.116 175.378 176.600 -0.176 0.000 0.923 705 E CA -0.919 55.393 56.400 -0.148 0.000 0.802 705 E CB 1.765 31.437 29.700 -0.046 0.000 1.228 705 E HN 0.469 nan 8.360 nan 0.000 0.417 706 Y N 0.847 121.161 120.300 0.022 0.000 2.314 706 Y HA 0.124 4.677 4.550 0.004 0.000 0.334 706 Y C 1.083 176.975 175.900 -0.014 0.000 1.266 706 Y CA -0.019 58.081 58.100 0.000 0.000 1.391 706 Y CB 0.812 39.260 38.460 -0.019 0.000 1.306 706 Y HN 0.284 nan 8.280 nan 0.000 0.558 707 Q N 0.743 120.630 119.800 0.144 0.000 2.462 707 Q HA 0.584 4.926 4.340 0.004 0.000 0.285 707 Q C -3.095 172.871 176.000 -0.056 0.000 1.035 707 Q CA -2.505 53.314 55.803 0.027 0.000 0.799 707 Q CB 1.625 30.364 28.738 0.001 0.000 1.452 707 Q HN 0.283 nan 8.270 nan 0.000 0.404 708 P HA 0.093 nan 4.420 nan 0.000 0.269 708 P C -0.894 176.190 177.300 -0.360 0.000 1.215 708 P CA -0.117 62.863 63.100 -0.199 0.000 0.780 708 P CB 0.370 31.965 31.700 -0.175 0.000 0.898 709 D N 3.342 123.417 120.400 -0.541 0.000 2.493 709 D HA -0.021 4.621 4.640 0.004 0.000 0.240 709 D C -1.174 174.477 176.300 -1.082 0.000 1.142 709 D CA -0.738 52.650 54.000 -1.020 0.000 0.872 709 D CB 0.450 40.267 40.800 -1.637 0.000 1.173 709 D HN 0.271 nan 8.370 nan 0.000 0.467 710 P HA -0.117 nan 4.420 nan 0.000 0.223 710 P C 1.372 178.113 177.300 -0.931 0.000 1.151 710 P CA 0.909 63.406 63.100 -1.005 0.000 0.787 710 P CB -0.126 30.721 31.700 -1.421 0.000 0.788 711 W N 0.372 121.213 121.300 -0.765 0.000 2.525 711 W HA 0.065 4.728 4.660 0.004 0.000 0.259 711 W C 1.348 177.880 176.519 0.020 0.000 1.253 711 W CA 0.358 57.571 57.345 -0.220 0.000 1.262 711 W CB -2.080 27.436 29.460 0.093 0.000 1.122 711 W HN -0.169 nan 8.180 nan 0.000 0.607 712 N N 0.474 119.038 118.700 -0.227 0.000 2.376 712 N HA -0.072 4.670 4.740 0.004 0.000 0.177 712 N C 1.618 177.112 175.510 -0.028 0.000 1.024 712 N CA 2.288 55.299 53.050 -0.065 0.000 0.893 712 N CB -0.451 37.931 38.487 -0.176 0.000 0.980 712 N HN 0.486 nan 8.380 nan 0.000 0.439 713 T N -3.547 110.951 114.554 -0.094 0.000 2.969 713 T HA 0.054 4.407 4.350 0.004 0.000 0.250 713 T C 0.649 175.339 174.700 -0.017 0.000 1.021 713 T CA -0.213 61.851 62.100 -0.061 0.000 1.003 713 T CB -0.259 68.542 68.868 -0.110 0.000 1.040 713 T HN 0.085 nan 8.240 nan 0.000 0.492 714 H N 1.905 120.911 119.070 -0.107 0.000 3.004 714 H HA 0.387 4.946 4.556 0.004 0.000 0.316 714 H C -0.478 174.792 175.328 -0.096 0.000 1.014 714 H CA -0.159 55.809 56.048 -0.134 0.000 1.454 714 H CB 0.363 30.020 29.762 -0.174 0.000 1.472 714 H HN 0.039 nan 8.280 nan 0.000 0.571 715 V N 7.428 126.935 119.914 -0.677 0.000 2.372 715 V HA -0.018 4.105 4.120 0.004 0.000 0.261 715 V C -0.148 175.520 176.094 -0.710 0.000 1.055 715 V CA -0.384 61.642 62.300 -0.456 0.000 0.930 715 V CB -0.588 31.074 31.823 -0.268 0.000 1.031 715 V HN 0.744 nan 8.190 nan 0.000 0.479 716 W N 5.054 126.208 121.300 -0.244 0.000 2.253 716 W HA 0.263 4.926 4.660 0.004 0.000 0.322 716 W C 1.377 177.874 176.519 -0.036 0.000 1.342 716 W CA -0.242 57.083 57.345 -0.034 0.000 1.218 716 W CB 0.636 30.162 29.460 0.110 0.000 1.205 716 W HN 0.510 nan 8.180 nan 0.000 0.551 717 K N 2.224 122.751 120.400 0.212 0.000 2.202 717 K HA 0.336 4.659 4.320 0.004 0.000 0.201 717 K C 0.880 177.566 176.600 0.143 0.000 1.051 717 K CA 0.753 57.109 56.287 0.115 0.000 0.977 717 K CB 0.252 32.785 32.500 0.056 0.000 0.792 717 K HN 0.686 nan 8.250 nan 0.000 0.469 718 G N 0.000 108.928 108.800 0.214 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 718 G CA 0.000 45.189 45.100 0.149 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925