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 2g6j_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMNP 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 0.000 176.431 176.300 0.219 0.000 0.893 299 R CA 0.000 56.233 56.100 0.222 0.000 0.921 299 R CB 0.000 30.401 30.300 0.168 0.000 0.687 300 F N 4.392 124.409 119.950 0.112 0.000 2.422 300 F HA 0.580 5.110 4.527 0.004 0.000 0.333 300 F C 0.131 176.009 175.800 0.131 0.000 1.095 300 F CA -0.695 57.393 58.000 0.145 0.000 1.038 300 F CB 1.474 40.520 39.000 0.078 0.000 1.156 300 F HN 0.186 nan 8.300 nan 0.000 0.483 301 L N 3.035 124.425 121.223 0.279 0.000 2.362 301 L HA 0.561 4.903 4.340 0.004 0.000 0.271 301 L C -0.638 176.320 176.870 0.146 0.000 1.002 301 L CA -0.913 53.997 54.840 0.117 0.000 0.818 301 L CB 2.354 44.350 42.059 -0.104 0.000 1.298 301 L HN 0.530 nan 8.230 nan 0.000 0.420 302 K N 2.256 122.713 120.400 0.095 0.000 2.259 302 K HA 0.690 5.012 4.320 0.004 0.000 0.252 302 K C -1.150 175.469 176.600 0.032 0.000 0.936 302 K CA -0.775 55.552 56.287 0.066 0.000 0.810 302 K CB 2.911 35.432 32.500 0.034 0.000 1.143 302 K HN 0.393 nan 8.250 nan 0.000 0.427 303 V N -0.702 119.204 119.914 -0.013 0.000 2.604 303 V HA 0.573 4.696 4.120 0.004 0.000 0.305 303 V C -0.561 175.465 176.094 -0.114 0.000 1.043 303 V CA -0.937 61.346 62.300 -0.029 0.000 0.888 303 V CB 1.578 33.396 31.823 -0.008 0.000 0.995 303 V HN 0.771 nan 8.190 nan 0.000 0.429 304 K N 3.122 123.444 120.400 -0.130 0.000 2.221 304 K HA 0.470 4.792 4.320 0.004 0.000 0.243 304 K C -0.911 175.538 176.600 -0.251 0.000 0.968 304 K CA -0.792 55.322 56.287 -0.289 0.000 0.846 304 K CB 1.914 34.081 32.500 -0.555 0.000 1.141 304 K HN 0.884 nan 8.250 nan 0.000 0.434 305 N N 3.422 121.970 118.700 -0.254 0.000 2.511 305 N HA 0.115 4.857 4.740 0.004 0.000 0.249 305 N C -0.389 175.052 175.510 -0.114 0.000 0.971 305 N CA -0.390 52.623 53.050 -0.061 0.000 0.938 305 N CB 0.456 38.944 38.487 0.003 0.000 1.131 305 N HN 0.648 nan 8.380 nan 0.000 0.505 306 W N 1.933 123.305 121.300 0.120 0.000 2.747 306 W HA 0.029 4.691 4.660 0.003 0.000 0.244 306 W C 1.875 178.446 176.519 0.087 0.000 1.270 306 W CA 0.017 57.428 57.345 0.110 0.000 1.333 306 W CB 0.268 29.813 29.460 0.142 0.000 1.139 306 W HN 0.639 nan 8.180 nan 0.000 0.662 307 E N -0.608 119.708 120.200 0.194 0.000 2.372 307 E HA -0.060 4.293 4.350 0.004 0.000 0.201 307 E C 1.714 178.325 176.600 0.018 0.000 0.938 307 E CA 1.408 57.839 56.400 0.051 0.000 0.944 307 E CB 0.288 29.950 29.700 -0.064 0.000 0.937 307 E HN 0.180 nan 8.360 nan 0.000 0.495 308 T N -2.798 111.761 114.554 0.009 0.000 3.058 308 T HA 0.158 4.510 4.350 0.004 0.000 0.278 308 T C 0.248 174.916 174.700 -0.053 0.000 0.974 308 T CA 0.186 62.275 62.100 -0.017 0.000 0.893 308 T CB 0.408 69.270 68.868 -0.011 0.000 1.138 308 T HN -0.034 nan 8.240 nan 0.000 0.529 309 D N 0.427 120.772 120.400 -0.093 0.000 3.028 309 D HA -0.138 4.504 4.640 0.004 0.000 0.211 309 D C 0.123 176.326 176.300 -0.163 0.000 1.136 309 D CA 0.697 54.599 54.000 -0.163 0.000 0.987 309 D CB -1.757 38.974 40.800 -0.115 0.000 1.128 309 D HN 0.482 nan 8.370 nan 0.000 0.406 310 V N 0.962 120.801 119.914 -0.124 0.000 2.540 310 V HA 0.064 4.186 4.120 0.004 0.000 0.297 310 V C 0.953 176.953 176.094 -0.156 0.000 1.024 310 V CA 0.138 62.368 62.300 -0.117 0.000 1.105 310 V CB 1.380 33.149 31.823 -0.090 0.000 0.938 310 V HN -0.064 nan 8.190 nan 0.000 0.482 311 V N 7.064 126.891 119.914 -0.146 0.000 2.513 311 V HA 0.541 4.663 4.120 0.004 0.000 0.299 311 V C -0.007 175.993 176.094 -0.157 0.000 1.035 311 V CA -0.527 61.679 62.300 -0.156 0.000 0.889 311 V CB 1.754 33.500 31.823 -0.128 0.000 0.988 311 V HN 0.623 nan 8.190 nan 0.000 0.440 312 L N 2.941 124.037 121.223 -0.213 0.000 2.323 312 L HA 0.694 5.036 4.340 0.004 0.000 0.265 312 L C -0.274 176.540 176.870 -0.093 0.000 1.012 312 L CA -0.521 54.154 54.840 -0.275 0.000 0.820 312 L CB 2.606 44.198 42.059 -0.778 0.000 1.334 312 L HN 0.516 nan 8.230 nan 0.000 0.427 313 T N 0.003 114.618 114.554 0.101 0.000 2.786 313 T HA 0.207 4.559 4.350 0.004 0.000 0.283 313 T C -0.860 174.088 174.700 0.412 0.000 0.992 313 T CA -0.448 61.803 62.100 0.253 0.000 0.954 313 T CB 1.474 70.493 68.868 0.251 0.000 0.934 313 T HN 0.448 nan 8.240 nan 0.000 0.440 314 D N 2.389 123.025 120.400 0.392 0.000 2.274 314 D HA 0.242 4.885 4.640 0.004 0.000 0.239 314 D C 0.695 177.101 176.300 0.176 0.000 1.104 314 D CA -0.322 53.867 54.000 0.314 0.000 0.840 314 D CB 1.501 42.529 40.800 0.381 0.000 1.100 314 D HN 0.622 nan 8.370 nan 0.000 0.477 315 T N 1.240 115.759 114.554 -0.058 0.000 2.964 315 T HA -0.047 4.306 4.350 0.004 0.000 0.249 315 T C 1.896 176.347 174.700 -0.415 0.000 1.000 315 T CA -0.265 61.616 62.100 -0.365 0.000 0.992 315 T CB 0.080 68.674 68.868 -0.456 0.000 1.087 315 T HN 0.261 nan 8.240 nan 0.000 0.489 316 L N 3.403 124.479 121.223 -0.245 0.000 2.129 316 L HA -0.173 4.169 4.340 0.004 0.000 0.212 316 L C 2.524 179.141 176.870 -0.423 0.000 1.087 316 L CA 1.965 56.662 54.840 -0.240 0.000 0.757 316 L CB -0.964 41.036 42.059 -0.099 0.000 0.896 316 L HN 0.592 nan 8.230 nan 0.000 0.434 317 H N -1.305 117.400 119.070 -0.609 0.000 2.518 317 H HA -0.140 4.418 4.556 0.004 0.000 0.289 317 H C 1.948 176.930 175.328 -0.578 0.000 1.051 317 H CA 1.368 56.744 56.048 -1.119 0.000 1.280 317 H CB -0.657 28.541 29.762 -0.940 0.000 1.380 317 H HN 0.460 nan 8.280 nan 0.000 0.566 318 L N 0.431 121.103 121.223 -0.919 0.000 2.275 318 L HA -0.083 4.259 4.340 0.004 0.000 0.215 318 L C 1.542 178.211 176.870 -0.336 0.000 1.119 318 L CA 0.909 55.392 54.840 -0.596 0.000 0.790 318 L CB -0.140 41.587 42.059 -0.553 0.000 0.919 318 L HN 0.085 nan 8.230 nan 0.000 0.443 319 K N -0.060 120.155 120.400 -0.308 0.000 2.520 319 K HA 0.151 4.473 4.320 0.004 0.000 0.205 319 K C 0.491 177.009 176.600 -0.136 0.000 1.035 319 K CA 0.028 56.208 56.287 -0.179 0.000 1.188 319 K CB 0.292 32.709 32.500 -0.138 0.000 0.894 319 K HN -0.000 nan 8.250 nan 0.000 0.497 320 S N 0.792 116.382 115.700 -0.183 0.000 2.565 320 S HA 0.203 4.675 4.470 0.004 0.000 0.274 320 S C 1.085 175.658 174.600 -0.046 0.000 1.309 320 S CA -0.065 58.075 58.200 -0.100 0.000 1.043 320 S CB 0.715 63.829 63.200 -0.143 0.000 0.939 320 S HN 0.466 nan 8.310 nan 0.000 0.504 321 T N 3.219 117.769 114.554 -0.007 0.000 3.221 321 T HA 0.321 4.673 4.350 0.004 0.000 0.250 321 T C 0.881 175.586 174.700 0.007 0.000 0.988 321 T CA -0.378 61.721 62.100 -0.001 0.000 1.163 321 T CB -0.710 68.162 68.868 0.007 0.000 1.098 321 T HN 0.506 nan 8.240 nan 0.000 0.422 322 L N 1.937 123.167 121.223 0.013 0.000 2.472 322 L HA 0.270 4.613 4.340 0.004 0.000 0.273 322 L C 0.723 177.602 176.870 0.015 0.000 1.254 322 L CA -0.125 54.721 54.840 0.009 0.000 0.823 322 L CB -0.013 42.047 42.059 0.001 0.000 1.096 322 L HN 0.367 nan 8.230 nan 0.000 0.521 323 E N -0.527 119.679 120.200 0.009 0.000 2.359 323 E HA 0.185 4.537 4.350 0.004 0.000 0.255 323 E C 0.319 176.929 176.600 0.016 0.000 1.191 323 E CA 0.141 56.549 56.400 0.013 0.000 0.952 323 E CB 0.885 30.590 29.700 0.008 0.000 1.152 323 E HN 0.754 nan 8.360 nan 0.000 0.496 324 T N -3.314 111.253 114.554 0.021 0.000 3.004 324 T HA 0.301 4.653 4.350 0.004 0.000 0.266 324 T C 1.286 175.999 174.700 0.021 0.000 0.986 324 T CA 0.277 62.391 62.100 0.023 0.000 0.902 324 T CB 0.537 69.428 68.868 0.038 0.000 1.118 324 T HN 0.753 nan 8.240 nan 0.000 0.522 325 G N 0.859 109.671 108.800 0.020 0.000 2.234 325 G HA2 -0.282 3.680 3.960 0.004 0.000 0.260 325 G HA3 -0.282 3.680 3.960 0.004 0.000 0.260 325 G C 0.296 175.212 174.900 0.026 0.000 0.987 325 G CA 0.021 45.135 45.100 0.024 0.000 0.625 325 G HN 0.778 nan 8.290 nan 0.000 0.532 326 C N 1.115 120.430 119.300 0.025 0.000 2.351 326 C HA 0.922 5.384 4.460 0.004 0.000 0.359 326 C C 0.918 175.916 174.990 0.012 0.000 1.193 326 C CA 0.380 59.413 59.018 0.024 0.000 2.270 326 C CB 1.099 28.856 27.740 0.029 0.000 2.369 326 C HN 0.994 nan 8.230 nan 0.000 0.553 327 T N -1.378 113.181 114.554 0.009 0.000 2.804 327 T HA 0.407 4.759 4.350 0.004 0.000 0.290 327 T C 0.224 174.919 174.700 -0.008 0.000 1.099 327 T CA -0.462 61.623 62.100 -0.024 0.000 1.011 327 T CB 1.132 69.965 68.868 -0.058 0.000 1.291 327 T HN 0.538 nan 8.240 nan 0.000 0.523 328 E N -0.758 119.412 120.200 -0.050 0.000 2.418 328 E HA 0.042 4.394 4.350 0.004 0.000 0.197 328 E C 1.329 178.031 176.600 0.170 0.000 1.026 328 E CA 0.880 57.296 56.400 0.027 0.000 0.862 328 E CB -0.211 29.494 29.700 0.008 0.000 0.799 328 E HN 0.731 nan 8.360 nan 0.000 0.518 329 H N -1.170 117.905 119.070 0.009 0.000 2.592 329 H HA 0.361 4.920 4.556 0.004 0.000 0.265 329 H C 0.122 175.455 175.328 0.008 0.000 0.955 329 H CA -0.179 55.874 56.048 0.008 0.000 1.175 329 H CB 1.226 30.993 29.762 0.009 0.000 1.433 329 H HN 0.023 nan 8.280 nan 0.000 0.537 330 I N 0.410 121.056 120.570 0.127 0.000 2.753 330 I HA 0.159 4.332 4.170 0.004 0.000 0.291 330 I C -1.540 174.608 176.117 0.051 0.000 1.425 330 I CA -0.768 60.577 61.300 0.075 0.000 1.039 330 I CB 2.000 40.043 38.000 0.072 0.000 1.349 330 I HN 0.049 nan 8.210 nan 0.000 0.430 331 C N 7.571 126.895 119.300 0.039 0.000 2.329 331 C HA 0.608 5.070 4.460 0.004 0.000 0.329 331 C C 0.643 175.655 174.990 0.037 0.000 1.275 331 C CA -0.445 58.593 59.018 0.033 0.000 1.726 331 C CB 0.805 28.558 27.740 0.020 0.000 2.291 331 C HN 0.843 nan 8.230 nan 0.000 0.514 332 M N 4.711 124.337 119.600 0.043 0.000 2.685 332 M HA 0.211 4.694 4.480 0.004 0.000 0.355 332 M C 1.732 178.073 176.300 0.067 0.000 1.197 332 M CA -0.000 55.332 55.300 0.053 0.000 0.947 332 M CB 0.243 32.874 32.600 0.052 0.000 1.346 332 M HN 0.968 nan 8.290 nan 0.000 0.516 333 G N 1.214 110.052 108.800 0.064 0.000 2.499 333 G HA2 -0.210 3.753 3.960 0.004 0.000 0.221 333 G HA3 -0.210 3.753 3.960 0.004 0.000 0.221 333 G C 1.376 176.355 174.900 0.131 0.000 1.109 333 G CA 1.493 46.644 45.100 0.085 0.000 0.749 333 G HN 0.565 nan 8.290 nan 0.000 0.568 334 S N -0.473 115.299 115.700 0.120 0.000 2.572 334 S HA 0.403 4.875 4.470 0.004 0.000 0.228 334 S C 0.465 175.157 174.600 0.154 0.000 0.963 334 S CA -0.668 57.622 58.200 0.149 0.000 0.939 334 S CB 0.036 63.301 63.200 0.107 0.000 0.804 334 S HN -0.002 nan 8.310 nan 0.000 0.480 335 I N 2.607 123.264 120.570 0.144 0.000 2.353 335 I HA 0.283 4.455 4.170 0.004 0.000 0.293 335 I C 1.379 177.612 176.117 0.193 0.000 0.992 335 I CA -0.353 61.031 61.300 0.140 0.000 1.268 335 I CB 1.244 39.305 38.000 0.102 0.000 1.387 335 I HN 0.326 nan 8.210 nan 0.000 0.478 336 M N 5.843 125.573 119.600 0.216 0.000 2.088 336 M HA -0.202 4.280 4.480 0.004 0.000 0.256 336 M C 0.578 177.055 176.300 0.295 0.000 1.071 336 M CA 2.007 57.484 55.300 0.295 0.000 1.097 336 M CB -0.137 32.594 32.600 0.219 0.000 1.315 336 M HN 0.681 nan 8.290 nan 0.000 0.406 337 N N 0.312 119.138 118.700 0.211 0.000 2.701 337 N HA 0.284 5.026 4.740 0.004 0.000 0.258 337 N C -2.599 172.986 175.510 0.126 0.000 1.262 337 N CA -1.126 52.055 53.050 0.218 0.000 0.780 337 N CB 0.882 39.538 38.487 0.281 0.000 1.380 337 N HN 0.101 nan 8.380 nan 0.000 0.548 349 R N 1.980 122.460 120.500 -0.034 0.000 2.679 349 R HA 0.421 4.764 4.340 0.004 0.000 0.268 349 R C -0.010 176.269 176.300 -0.036 0.000 1.044 349 R CA 0.387 56.467 56.100 -0.033 0.000 1.105 349 R CB 1.087 31.363 30.300 -0.041 0.000 0.989 349 R HN 0.802 nan 8.270 nan 0.000 0.447 350 T N 0.416 114.953 114.554 -0.029 0.000 2.945 350 T HA 0.187 4.539 4.350 0.004 0.000 0.286 350 T C 1.054 175.718 174.700 -0.060 0.000 1.025 350 T CA -0.728 61.354 62.100 -0.031 0.000 1.039 350 T CB 1.178 70.043 68.868 -0.005 0.000 1.068 350 T HN 0.531 nan 8.240 nan 0.000 0.497 351 K N 1.345 121.691 120.400 -0.089 0.000 2.052 351 K HA -0.235 4.088 4.320 0.004 0.000 0.215 351 K C 1.682 178.233 176.600 -0.082 0.000 1.053 351 K CA 2.343 58.501 56.287 -0.216 0.000 0.934 351 K CB -0.380 32.060 32.500 -0.099 0.000 0.717 351 K HN 0.723 nan 8.250 nan 0.000 0.450 352 D N 1.066 121.523 120.400 0.095 0.000 2.230 352 D HA -0.248 4.394 4.640 0.004 0.000 0.189 352 D C 1.968 178.357 176.300 0.149 0.000 1.006 352 D CA 2.311 56.414 54.000 0.173 0.000 0.853 352 D CB -0.132 40.726 40.800 0.097 0.000 0.959 352 D HN 0.458 nan 8.370 nan 0.000 0.449 353 Q N -0.865 118.975 119.800 0.065 0.000 2.432 353 Q HA -0.029 4.313 4.340 0.004 0.000 0.205 353 Q C 2.129 178.152 176.000 0.039 0.000 0.945 353 Q CA 0.351 56.186 55.803 0.052 0.000 0.924 353 Q CB -0.114 28.641 28.738 0.027 0.000 1.016 353 Q HN 0.365 nan 8.270 nan 0.000 0.503 354 L N 0.015 121.228 121.223 -0.017 0.000 2.209 354 L HA 0.141 4.484 4.340 0.004 0.000 0.207 354 L C 1.798 178.650 176.870 -0.029 0.000 1.094 354 L CA 1.144 55.954 54.840 -0.050 0.000 0.790 354 L CB -0.380 41.598 42.059 -0.135 0.000 0.932 354 L HN 0.067 nan 8.230 nan 0.000 0.447 355 F N 0.503 120.459 119.950 0.009 0.000 2.065 355 F HA -0.224 4.305 4.527 0.004 0.000 0.298 355 F C -0.096 175.700 175.800 -0.007 0.000 1.112 355 F CA 2.010 59.998 58.000 -0.020 0.000 1.212 355 F CB -1.874 37.113 39.000 -0.022 0.000 0.975 355 F HN 0.196 nan 8.300 nan 0.000 0.476 356 P HA -0.167 nan 4.420 nan 0.000 0.214 356 P C 1.789 179.163 177.300 0.123 0.000 1.162 356 P CA 1.477 64.657 63.100 0.132 0.000 0.879 356 P CB -0.115 31.647 31.700 0.103 0.000 0.786 357 L N -1.098 120.194 121.223 0.114 0.000 2.079 357 L HA -0.205 4.137 4.340 0.004 0.000 0.210 357 L C 2.462 179.440 176.870 0.180 0.000 1.081 357 L CA 1.681 56.595 54.840 0.124 0.000 0.752 357 L CB -1.190 40.923 42.059 0.090 0.000 0.896 357 L HN -0.025 nan 8.230 nan 0.000 0.433 358 A N 0.084 122.995 122.820 0.151 0.000 1.897 358 A HA -0.217 4.105 4.320 0.004 0.000 0.215 358 A C 2.416 180.105 177.584 0.175 0.000 1.181 358 A CA 1.730 53.854 52.037 0.144 0.000 0.620 358 A CB -0.367 18.526 19.000 -0.178 0.000 0.821 358 A HN 0.317 nan 8.150 nan 0.000 0.443 359 K N 0.142 120.620 120.400 0.130 0.000 2.026 359 K HA -0.190 4.133 4.320 0.004 0.000 0.208 359 K C 1.862 178.562 176.600 0.167 0.000 1.048 359 K CA 1.649 58.012 56.287 0.127 0.000 0.929 359 K CB -0.220 32.335 32.500 0.092 0.000 0.713 359 K HN 0.638 nan 8.250 nan 0.000 0.439 360 E N -0.043 120.260 120.200 0.172 0.000 2.058 360 E HA -0.234 4.118 4.350 0.004 0.000 0.194 360 E C 1.958 178.682 176.600 0.208 0.000 0.997 360 E CA 1.381 57.884 56.400 0.171 0.000 0.801 360 E CB -0.363 29.427 29.700 0.151 0.000 0.746 360 E HN 0.322 nan 8.360 nan 0.000 0.450 361 F N 1.845 121.874 119.950 0.131 0.000 2.102 361 F HA -0.145 4.384 4.527 0.004 0.000 0.298 361 F C 2.007 177.915 175.800 0.179 0.000 1.105 361 F CA 1.313 59.406 58.000 0.156 0.000 1.239 361 F CB -0.285 38.812 39.000 0.163 0.000 0.991 361 F HN -0.112 nan 8.300 nan 0.000 0.474 362 L N -0.120 121.062 121.223 -0.069 0.000 2.131 362 L HA -0.207 4.135 4.340 0.004 0.000 0.210 362 L C 2.149 179.039 176.870 0.032 0.000 1.092 362 L CA 1.288 56.102 54.840 -0.044 0.000 0.759 362 L CB -0.829 41.339 42.059 0.182 0.000 0.903 362 L HN 0.096 nan 8.230 nan 0.000 0.435 363 D N -0.094 120.377 120.400 0.118 0.000 2.084 363 D HA -0.198 4.445 4.640 0.004 0.000 0.194 363 D C 2.295 178.665 176.300 0.117 0.000 0.990 363 D CA 1.221 55.367 54.000 0.243 0.000 0.826 363 D CB -0.200 40.837 40.800 0.394 0.000 0.971 363 D HN 0.354 nan 8.370 nan 0.000 0.453 364 Q N -0.801 119.000 119.800 0.003 0.000 2.124 364 Q HA -0.191 4.152 4.340 0.004 0.000 0.202 364 Q C 2.039 177.871 176.000 -0.280 0.000 0.977 364 Q CA 1.088 56.850 55.803 -0.068 0.000 0.850 364 Q CB -0.246 28.507 28.738 0.024 0.000 0.901 364 Q HN 0.389 nan 8.270 nan 0.000 0.429 365 Y N -0.084 119.809 120.300 -0.678 0.000 2.114 365 Y HA -0.285 4.268 4.550 0.004 0.000 0.284 365 Y C 1.640 177.053 175.900 -0.811 0.000 1.143 365 Y CA 1.521 58.918 58.100 -1.172 0.000 1.135 365 Y CB -0.443 37.240 38.460 -1.294 0.000 0.980 365 Y HN 0.076 nan 8.280 nan 0.000 0.499 366 Y N -0.280 119.606 120.300 -0.690 0.000 2.293 366 Y HA -0.186 4.366 4.550 0.004 0.000 0.291 366 Y C 2.771 178.441 175.900 -0.384 0.000 1.137 366 Y CA 1.651 59.351 58.100 -0.667 0.000 1.202 366 Y CB -0.439 37.489 38.460 -0.887 0.000 0.990 366 Y HN 0.098 nan 8.280 nan 0.000 0.537 367 S N -0.665 114.973 115.700 -0.104 0.000 2.368 367 S HA -0.213 4.259 4.470 0.004 0.000 0.224 367 S C 2.292 176.790 174.600 -0.169 0.000 1.029 367 S CA 1.374 59.530 58.200 -0.073 0.000 0.988 367 S CB -0.591 62.530 63.200 -0.133 0.000 0.838 367 S HN 0.642 nan 8.310 nan 0.000 0.462 368 S N 2.666 118.202 115.700 -0.273 0.000 2.382 368 S HA -0.078 4.394 4.470 0.004 0.000 0.228 368 S C 1.803 176.256 174.600 -0.245 0.000 1.027 368 S CA 1.235 59.311 58.200 -0.206 0.000 0.991 368 S CB -0.859 62.243 63.200 -0.163 0.000 0.823 368 S HN 0.716 nan 8.310 nan 0.000 0.469 369 I N -2.143 118.161 120.570 -0.444 0.000 3.684 369 I HA 0.345 4.518 4.170 0.004 0.000 0.304 369 I C 0.165 176.161 176.117 -0.202 0.000 1.278 369 I CA -0.166 60.918 61.300 -0.360 0.000 1.272 369 I CB -0.637 37.022 38.000 -0.568 0.000 1.029 369 I HN 0.056 nan 8.210 nan 0.000 0.458 370 K N 2.071 122.379 120.400 -0.154 0.000 3.239 370 K HA -0.107 4.215 4.320 0.004 0.000 0.270 370 K C -0.265 176.327 176.600 -0.013 0.000 1.083 370 K CA 0.211 56.463 56.287 -0.058 0.000 0.782 370 K CB -0.908 31.565 32.500 -0.045 0.000 1.290 370 K HN 0.456 nan 8.250 nan 0.000 0.474 371 R N 0.163 120.675 120.500 0.020 0.000 2.582 371 R HA 0.125 4.467 4.340 0.004 0.000 0.453 371 R C -0.324 176.079 176.300 0.172 0.000 0.969 371 R CA -0.413 55.747 56.100 0.100 0.000 1.113 371 R CB -0.015 30.369 30.300 0.139 0.000 1.507 371 R HN 0.193 nan 8.270 nan 0.000 0.587 372 F N 1.395 121.359 119.950 0.024 0.000 2.572 372 F HA 0.261 4.791 4.527 0.004 0.000 0.370 372 F C 1.514 177.423 175.800 0.182 0.000 1.103 372 F CA 1.978 60.032 58.000 0.091 0.000 1.286 372 F CB 0.731 39.746 39.000 0.025 0.000 1.105 372 F HN 0.551 nan 8.300 nan 0.000 0.583 373 G N 3.031 111.715 108.800 -0.193 0.000 2.184 373 G HA2 -0.323 3.639 3.960 0.004 0.000 0.264 373 G HA3 -0.323 3.639 3.960 0.004 0.000 0.264 373 G C 0.416 175.211 174.900 -0.174 0.000 0.975 373 G CA 0.450 45.361 45.100 -0.316 0.000 0.642 373 G HN 1.182 nan 8.290 nan 0.000 0.536 374 S N -0.468 115.190 115.700 -0.070 0.000 2.606 374 S HA 0.405 4.877 4.470 0.004 0.000 0.257 374 S C 1.406 175.930 174.600 -0.126 0.000 1.327 374 S CA 0.735 58.900 58.200 -0.059 0.000 0.984 374 S CB 1.386 64.590 63.200 0.006 0.000 0.941 374 S HN 0.562 nan 8.310 nan 0.000 0.576 375 K N 0.291 120.638 120.400 -0.088 0.000 2.097 375 K HA -0.033 4.289 4.320 0.004 0.000 0.205 375 K C 2.225 178.760 176.600 -0.108 0.000 1.050 375 K CA 1.060 57.286 56.287 -0.102 0.000 0.938 375 K CB -0.850 31.613 32.500 -0.062 0.000 0.718 375 K HN 0.729 nan 8.250 nan 0.000 0.442 376 A N 0.649 123.431 122.820 -0.064 0.000 1.902 376 A HA -0.231 4.092 4.320 0.004 0.000 0.217 376 A C 2.031 179.490 177.584 -0.208 0.000 1.181 376 A CA 1.768 53.786 52.037 -0.031 0.000 0.623 376 A CB -0.966 18.096 19.000 0.103 0.000 0.818 376 A HN 0.645 nan 8.150 nan 0.000 0.443 377 H N -1.381 117.313 119.070 -0.626 0.000 2.321 377 H HA -0.120 4.439 4.556 0.004 0.000 0.300 377 H C 1.988 176.911 175.328 -0.674 0.000 1.087 377 H CA 1.514 56.803 56.048 -1.266 0.000 1.319 377 H CB -0.051 29.072 29.762 -1.065 0.000 1.379 377 H HN 0.327 nan 8.280 nan 0.000 0.501 378 M N 0.782 120.108 119.600 -0.456 0.000 2.175 378 M HA -0.123 4.360 4.480 0.004 0.000 0.264 378 M C 1.577 177.738 176.300 -0.232 0.000 1.063 378 M CA 1.024 56.083 55.300 -0.401 0.000 1.119 378 M CB -0.647 31.757 32.600 -0.328 0.000 1.377 378 M HN 0.331 nan 8.290 nan 0.000 0.415 379 D N -0.113 120.188 120.400 -0.165 0.000 2.117 379 D HA -0.146 4.496 4.640 0.004 0.000 0.198 379 D C 2.086 178.350 176.300 -0.060 0.000 0.982 379 D CA 1.082 55.027 54.000 -0.091 0.000 0.828 379 D CB -0.312 40.456 40.800 -0.054 0.000 0.967 379 D HN 0.132 nan 8.370 nan 0.000 0.464 380 R N 0.763 121.230 120.500 -0.054 0.000 2.081 380 R HA -0.089 4.253 4.340 0.004 0.000 0.235 380 R C 2.051 178.349 176.300 -0.002 0.000 1.131 380 R CA 0.771 56.883 56.100 0.021 0.000 0.960 380 R CB -0.964 29.405 30.300 0.115 0.000 0.856 380 R HN 0.184 nan 8.270 nan 0.000 0.436 381 L N 0.883 122.069 121.223 -0.062 0.000 2.083 381 L HA -0.035 4.307 4.340 0.004 0.000 0.209 381 L C 2.010 178.842 176.870 -0.062 0.000 1.083 381 L CA 1.987 56.786 54.840 -0.067 0.000 0.752 381 L CB -0.630 41.340 42.059 -0.149 0.000 0.899 381 L HN 0.390 nan 8.230 nan 0.000 0.433 382 E N -0.867 119.289 120.200 -0.073 0.000 2.112 382 E HA -0.222 4.130 4.350 0.004 0.000 0.190 382 E C 2.006 178.597 176.600 -0.016 0.000 0.979 382 E CA 0.746 57.116 56.400 -0.051 0.000 0.814 382 E CB 0.047 29.708 29.700 -0.064 0.000 0.762 382 E HN 0.634 nan 8.360 nan 0.000 0.460 383 E N 0.067 120.261 120.200 -0.009 0.000 2.058 383 E HA -0.178 4.174 4.350 0.004 0.000 0.194 383 E C 2.119 178.733 176.600 0.023 0.000 0.997 383 E CA 1.346 57.755 56.400 0.016 0.000 0.801 383 E CB 0.173 29.892 29.700 0.031 0.000 0.746 383 E HN 0.100 nan 8.360 nan 0.000 0.450 384 V N 2.128 122.040 119.914 -0.003 0.000 2.261 384 V HA -0.299 3.823 4.120 0.004 0.000 0.246 384 V C 2.120 178.191 176.094 -0.040 0.000 1.047 384 V CA 1.988 64.244 62.300 -0.073 0.000 1.015 384 V CB -0.667 31.011 31.823 -0.242 0.000 0.642 384 V HN 0.330 nan 8.190 nan 0.000 0.446 385 N N 0.285 119.009 118.700 0.041 0.000 2.104 385 N HA -0.189 4.554 4.740 0.004 0.000 0.190 385 N C 1.822 177.466 175.510 0.222 0.000 1.024 385 N CA 1.487 54.684 53.050 0.245 0.000 0.853 385 N CB -0.325 38.282 38.487 0.201 0.000 1.008 385 N HN 0.537 nan 8.380 nan 0.000 0.424 386 K N 1.060 121.523 120.400 0.105 0.000 2.063 386 K HA -0.140 4.182 4.320 0.004 0.000 0.208 386 K C 1.993 178.640 176.600 0.079 0.000 1.048 386 K CA 1.013 57.349 56.287 0.083 0.000 0.928 386 K CB -0.111 32.416 32.500 0.044 0.000 0.713 386 K HN 0.303 nan 8.250 nan 0.000 0.442 387 E N 1.012 121.251 120.200 0.065 0.000 2.051 387 E HA -0.189 4.164 4.350 0.004 0.000 0.192 387 E C 1.989 178.616 176.600 0.045 0.000 0.991 387 E CA 0.984 57.421 56.400 0.062 0.000 0.799 387 E CB 0.014 29.766 29.700 0.087 0.000 0.748 387 E HN 0.207 nan 8.360 nan 0.000 0.449 388 I N 1.578 122.154 120.570 0.010 0.000 2.039 388 I HA -0.341 3.831 4.170 0.004 0.000 0.233 388 I C 2.560 178.633 176.117 -0.074 0.000 1.040 388 I CA 1.975 63.208 61.300 -0.112 0.000 1.308 388 I CB -0.717 37.017 38.000 -0.443 0.000 1.035 388 I HN 0.272 nan 8.210 nan 0.000 0.392 389 E N 0.383 120.606 120.200 0.038 0.000 2.393 389 E HA -0.244 4.108 4.350 0.004 0.000 0.201 389 E C 1.973 178.616 176.600 0.072 0.000 1.025 389 E CA 1.558 58.036 56.400 0.130 0.000 0.856 389 E CB -0.316 29.570 29.700 0.310 0.000 0.771 389 E HN 0.410 nan 8.360 nan 0.000 0.526 390 S N 0.522 116.254 115.700 0.054 0.000 2.421 390 S HA -0.049 4.423 4.470 0.004 0.000 0.224 390 S C 1.921 176.534 174.600 0.022 0.000 1.035 390 S CA 1.300 59.523 58.200 0.039 0.000 0.953 390 S CB 0.041 63.265 63.200 0.040 0.000 0.810 390 S HN 0.530 nan 8.310 nan 0.000 0.497 391 T N -3.379 111.183 114.554 0.013 0.000 3.087 391 T HA 0.384 4.737 4.350 0.004 0.000 0.283 391 T C 0.499 175.190 174.700 -0.015 0.000 0.956 391 T CA 0.664 62.766 62.100 0.002 0.000 0.894 391 T CB 0.066 68.939 68.868 0.007 0.000 1.160 391 T HN 0.154 nan 8.240 nan 0.000 0.532 392 S N -0.062 115.619 115.700 -0.031 0.000 3.490 392 S HA -0.131 4.341 4.470 0.004 0.000 0.301 392 S C 0.141 174.702 174.600 -0.065 0.000 1.233 392 S CA 1.313 59.477 58.200 -0.060 0.000 0.914 392 S CB -1.686 61.490 63.200 -0.040 0.000 1.047 392 S HN 1.124 nan 8.310 nan 0.000 0.602 393 T N -1.323 113.211 114.554 -0.033 0.000 2.669 393 T HA 0.586 4.938 4.350 0.004 0.000 0.302 393 T C -2.250 172.529 174.700 0.132 0.000 1.659 393 T CA 0.029 62.133 62.100 0.006 0.000 0.979 393 T CB 1.124 69.953 68.868 -0.065 0.000 1.895 393 T HN 0.942 nan 8.240 nan 0.000 0.466 394 Y N -0.386 119.867 120.300 -0.079 0.000 2.677 394 Y HA 0.783 5.335 4.550 0.004 0.000 0.334 394 Y C -1.598 174.290 175.900 -0.022 0.000 1.196 394 Y CA -1.224 56.853 58.100 -0.039 0.000 1.059 394 Y CB 0.985 39.432 38.460 -0.022 0.000 1.315 394 Y HN 0.395 nan 8.280 nan 0.000 0.455 395 Q N 2.865 122.690 119.800 0.042 0.000 2.293 395 Q HA 0.487 4.830 4.340 0.004 0.000 0.261 395 Q C -0.728 175.308 176.000 0.060 0.000 0.960 395 Q CA -0.704 55.080 55.803 -0.033 0.000 0.882 395 Q CB 2.611 31.360 28.738 0.018 0.000 1.275 395 Q HN 0.814 nan 8.270 nan 0.000 0.445 396 L N 1.654 122.874 121.223 -0.004 0.000 2.453 396 L HA 0.280 4.622 4.340 0.004 0.000 0.261 396 L C 0.854 177.757 176.870 0.055 0.000 1.179 396 L CA -0.420 54.468 54.840 0.081 0.000 0.813 396 L CB 0.375 42.461 42.059 0.046 0.000 1.110 396 L HN 0.217 nan 8.230 nan 0.000 0.466 397 K N 0.854 121.281 120.400 0.045 0.000 2.098 397 K HA 0.114 4.436 4.320 0.004 0.000 0.257 397 K C 0.356 176.944 176.600 -0.020 0.000 0.999 397 K CA -0.527 55.768 56.287 0.013 0.000 0.924 397 K CB 0.965 33.468 32.500 0.006 0.000 1.028 397 K HN 0.436 nan 8.250 nan 0.000 0.466 398 D N 0.624 121.013 120.400 -0.018 0.000 2.116 398 D HA -0.178 4.464 4.640 0.004 0.000 0.193 398 D C 1.688 177.967 176.300 -0.034 0.000 0.998 398 D CA 2.260 56.241 54.000 -0.032 0.000 0.836 398 D CB -0.336 40.452 40.800 -0.020 0.000 0.951 398 D HN 0.743 nan 8.370 nan 0.000 0.449 399 T N -0.850 113.688 114.554 -0.027 0.000 2.746 399 T HA -0.158 4.194 4.350 0.004 0.000 0.267 399 T C 1.729 176.388 174.700 -0.068 0.000 1.039 399 T CA 1.252 63.348 62.100 -0.005 0.000 1.142 399 T CB -0.436 68.458 68.868 0.044 0.000 0.866 399 T HN 0.289 nan 8.240 nan 0.000 0.444 400 E N 0.983 121.033 120.200 -0.250 0.000 2.106 400 E HA 0.028 4.381 4.350 0.004 0.000 0.192 400 E C 2.145 178.804 176.600 0.097 0.000 0.984 400 E CA 0.787 57.007 56.400 -0.301 0.000 0.806 400 E CB -0.315 29.237 29.700 -0.246 0.000 0.750 400 E HN 0.341 nan 8.360 nan 0.000 0.458 401 L N 1.311 122.534 121.223 0.000 0.000 1.994 401 L HA -0.154 4.188 4.340 0.004 0.000 0.208 401 L C 2.152 178.998 176.870 -0.040 0.000 1.071 401 L CA 1.508 56.304 54.840 -0.073 0.000 0.745 401 L CB -0.201 41.769 42.059 -0.149 0.000 0.892 401 L HN 0.083 nan 8.230 nan 0.000 0.431 402 I N -1.482 119.087 120.570 -0.001 0.000 2.127 402 I HA -0.372 3.801 4.170 0.004 0.000 0.241 402 I C 2.446 178.649 176.117 0.143 0.000 1.075 402 I CA 1.988 63.305 61.300 0.029 0.000 1.334 402 I CB -0.594 37.426 38.000 0.032 0.000 1.040 402 I HN 0.385 nan 8.210 nan 0.000 0.405 403 Y N 1.784 122.160 120.300 0.127 0.000 2.128 403 Y HA -0.215 4.337 4.550 0.004 0.000 0.284 403 Y C 2.397 178.488 175.900 0.319 0.000 1.154 403 Y CA 1.699 59.961 58.100 0.270 0.000 1.149 403 Y CB -0.846 37.784 38.460 0.282 0.000 0.976 403 Y HN 0.090 nan 8.280 nan 0.000 0.505 404 G N 0.047 109.017 108.800 0.282 0.000 2.459 404 G HA2 -0.321 3.641 3.960 0.004 0.000 0.217 404 G HA3 -0.321 3.641 3.960 0.004 0.000 0.217 404 G C 1.843 176.706 174.900 -0.063 0.000 1.183 404 G CA 1.343 46.498 45.100 0.092 0.000 0.776 404 G HN 0.649 nan 8.290 nan 0.000 0.552 405 A N 0.952 123.731 122.820 -0.068 0.000 1.865 405 A HA -0.086 4.236 4.320 0.004 0.000 0.217 405 A C 2.320 179.945 177.584 0.068 0.000 1.191 405 A CA 2.148 54.148 52.037 -0.062 0.000 0.623 405 A CB -0.461 18.507 19.000 -0.054 0.000 0.826 405 A HN 0.391 nan 8.150 nan 0.000 0.444 406 K N -1.483 119.001 120.400 0.140 0.000 2.103 406 K HA -0.200 4.122 4.320 0.004 0.000 0.207 406 K C 1.946 178.646 176.600 0.167 0.000 1.048 406 K CA 1.841 58.297 56.287 0.282 0.000 0.930 406 K CB -0.338 32.351 32.500 0.314 0.000 0.716 406 K HN 0.667 nan 8.250 nan 0.000 0.444 407 H N -0.050 118.970 119.070 -0.084 0.000 2.436 407 H HA 0.069 4.627 4.556 0.004 0.000 0.294 407 H C 1.925 177.139 175.328 -0.191 0.000 1.048 407 H CA 1.081 56.975 56.048 -0.255 0.000 1.353 407 H CB -0.033 29.471 29.762 -0.430 0.000 1.414 407 H HN 0.252 nan 8.280 nan 0.000 0.536 408 A N 0.439 123.180 122.820 -0.132 0.000 1.902 408 A HA -0.211 4.112 4.320 0.004 0.000 0.217 408 A C 2.036 179.615 177.584 -0.009 0.000 1.181 408 A CA 1.475 53.305 52.037 -0.343 0.000 0.623 408 A CB -0.970 17.422 19.000 -1.013 0.000 0.818 408 A HN 0.585 nan 8.150 nan 0.000 0.443 409 W N 0.861 122.157 121.300 -0.006 0.000 2.355 409 W HA -0.125 4.537 4.660 0.004 0.000 0.309 409 W C 2.382 178.864 176.519 -0.061 0.000 1.206 409 W CA 1.542 58.931 57.345 0.074 0.000 1.284 409 W CB -0.734 28.763 29.460 0.062 0.000 1.145 409 W HN 0.372 nan 8.180 nan 0.000 0.502 410 R N 0.233 120.648 120.500 -0.143 0.000 2.127 410 R HA -0.187 4.155 4.340 0.004 0.000 0.238 410 R C 1.482 177.599 176.300 -0.304 0.000 1.134 410 R CA 1.787 57.561 56.100 -0.542 0.000 0.975 410 R CB -0.442 29.121 30.300 -1.229 0.000 0.865 410 R HN 0.102 nan 8.270 nan 0.000 0.447 411 N N 0.084 118.680 118.700 -0.172 0.000 2.353 411 N HA 0.032 4.775 4.740 0.004 0.000 0.185 411 N C -0.390 175.091 175.510 -0.048 0.000 1.098 411 N CA 0.537 53.522 53.050 -0.109 0.000 0.872 411 N CB 0.598 39.032 38.487 -0.088 0.000 0.970 411 N HN 0.130 nan 8.380 nan 0.000 0.467 412 A N 1.207 124.049 122.820 0.037 0.000 2.541 412 A HA 0.138 4.460 4.320 0.004 0.000 0.293 412 A C 1.383 178.967 177.584 0.001 0.000 1.307 412 A CA -0.154 51.916 52.037 0.056 0.000 0.978 412 A CB -0.311 18.794 19.000 0.176 0.000 1.111 412 A HN 0.282 nan 8.150 nan 0.000 0.535 413 S N 2.488 118.147 115.700 -0.068 0.000 2.507 413 S HA -0.128 4.344 4.470 0.004 0.000 0.235 413 S C 1.435 175.993 174.600 -0.070 0.000 0.988 413 S CA 0.960 59.117 58.200 -0.071 0.000 0.944 413 S CB -0.167 62.955 63.200 -0.130 0.000 0.762 413 S HN 0.765 nan 8.310 nan 0.000 0.526 414 R N -0.435 119.994 120.500 -0.117 0.000 2.300 414 R HA 0.268 4.610 4.340 0.004 0.000 0.199 414 R C 0.196 176.505 176.300 0.015 0.000 0.920 414 R CA 0.007 56.052 56.100 -0.092 0.000 1.046 414 R CB -0.028 30.034 30.300 -0.398 0.000 0.984 414 R HN 0.426 nan 8.270 nan 0.000 0.493 415 C N 0.691 119.991 119.300 0.000 0.000 2.325 415 C HA 0.224 4.686 4.460 0.004 0.000 0.347 415 C C 1.865 176.805 174.990 -0.083 0.000 1.263 415 C CA -0.628 58.410 59.018 0.034 0.000 1.806 415 C CB 0.591 28.425 27.740 0.158 0.000 2.405 415 C HN 0.261 nan 8.230 nan 0.000 0.537 416 V N 6.025 125.838 119.914 -0.167 0.000 3.541 416 V HA 0.203 4.325 4.120 0.004 0.000 0.267 416 V C 1.809 177.894 176.094 -0.015 0.000 1.213 416 V CA 2.034 64.118 62.300 -0.360 0.000 1.149 416 V CB -0.089 31.546 31.823 -0.315 0.000 0.822 416 V HN 1.081 nan 8.190 nan 0.000 0.462 417 G N -0.707 108.127 108.800 0.057 0.000 3.233 417 G HA2 0.020 3.982 3.960 0.004 0.000 0.227 417 G HA3 0.020 3.982 3.960 0.004 0.000 0.227 417 G C 1.290 176.211 174.900 0.034 0.000 1.175 417 G CA -0.295 44.856 45.100 0.085 0.000 0.781 417 G HN 0.428 nan 8.290 nan 0.000 0.542 418 R N -0.129 120.341 120.500 -0.050 0.000 2.303 418 R HA 0.043 4.385 4.340 0.004 0.000 0.225 418 R C 2.054 177.880 176.300 -0.789 0.000 1.114 418 R CA 0.357 56.176 56.100 -0.469 0.000 1.007 418 R CB -0.229 29.901 30.300 -0.284 0.000 0.861 418 R HN 0.459 nan 8.270 nan 0.000 0.471 419 I N 1.056 121.243 120.570 -0.637 0.000 2.700 419 I HA -0.250 3.923 4.170 0.004 0.000 0.261 419 I C 1.102 177.062 176.117 -0.261 0.000 1.219 419 I CA 1.312 62.345 61.300 -0.445 0.000 1.463 419 I CB 0.133 38.082 38.000 -0.085 0.000 1.092 419 I HN 0.219 nan 8.210 nan 0.000 0.452 420 Q N 0.454 120.033 119.800 -0.367 0.000 2.280 420 Q HA -0.075 4.267 4.340 0.004 0.000 0.201 420 Q C 1.562 177.068 176.000 -0.823 0.000 0.890 420 Q CA 0.194 55.779 55.803 -0.362 0.000 0.947 420 Q CB -0.161 28.542 28.738 -0.059 0.000 1.081 420 Q HN 0.780 nan 8.270 nan 0.000 0.502 421 W N 1.515 122.053 121.300 -1.270 0.000 2.308 421 W HA -0.249 4.413 4.660 0.004 0.000 0.301 421 W C 1.318 177.540 176.519 -0.495 0.000 1.220 421 W CA 1.685 58.218 57.345 -1.355 0.000 1.240 421 W CB -1.238 27.613 29.460 -1.014 0.000 1.142 421 W HN 0.165 nan 8.180 nan 0.000 0.521 422 S N 0.857 115.667 115.700 -1.482 0.000 2.522 422 S HA -0.033 4.439 4.470 0.004 0.000 0.227 422 S C 1.407 175.710 174.600 -0.494 0.000 0.986 422 S CA 0.875 58.334 58.200 -1.234 0.000 0.929 422 S CB -0.424 61.944 63.200 -1.387 0.000 0.769 422 S HN 0.373 nan 8.310 nan 0.000 0.529 423 K N 0.756 120.979 120.400 -0.295 0.000 2.417 423 K HA 0.329 4.651 4.320 0.004 0.000 0.196 423 K C -0.106 176.525 176.600 0.051 0.000 1.023 423 K CA -0.367 55.870 56.287 -0.082 0.000 1.122 423 K CB -0.051 32.441 32.500 -0.012 0.000 0.850 423 K HN 0.275 nan 8.250 nan 0.000 0.521 424 L N 2.204 123.500 121.223 0.123 0.000 2.559 424 L HA -0.049 4.293 4.340 0.004 0.000 0.274 424 L C -0.068 176.788 176.870 -0.023 0.000 1.205 424 L CA 0.494 55.433 54.840 0.166 0.000 0.907 424 L CB 0.310 42.544 42.059 0.292 0.000 1.153 424 L HN 0.073 nan 8.230 nan 0.000 0.490 425 Q N 3.868 123.604 119.800 -0.108 0.000 2.322 425 Q HA 0.437 4.779 4.340 0.004 0.000 0.256 425 Q C -1.376 174.284 176.000 -0.566 0.000 0.960 425 Q CA -0.275 55.305 55.803 -0.370 0.000 0.934 425 Q CB 1.077 29.535 28.738 -0.467 0.000 1.200 425 Q HN 0.542 nan 8.270 nan 0.000 0.435 426 V N 6.008 125.597 119.914 -0.543 0.000 2.370 426 V HA 0.426 4.548 4.120 0.004 0.000 0.279 426 V C -0.694 175.042 176.094 -0.595 0.000 1.029 426 V CA -0.505 61.523 62.300 -0.454 0.000 0.870 426 V CB 0.405 32.084 31.823 -0.241 0.000 0.984 426 V HN 0.648 nan 8.190 nan 0.000 0.451 427 F N 2.568 122.378 119.950 -0.233 0.000 2.411 427 F HA 0.407 4.936 4.527 0.004 0.000 0.352 427 F C 0.372 176.002 175.800 -0.283 0.000 1.123 427 F CA -1.110 56.752 58.000 -0.230 0.000 1.044 427 F CB 1.292 40.160 39.000 -0.219 0.000 1.135 427 F HN 0.417 nan 8.300 nan 0.000 0.461 428 D N 3.019 123.386 120.400 -0.055 0.000 2.380 428 D HA 0.411 5.053 4.640 0.004 0.000 0.230 428 D C 0.022 176.142 176.300 -0.300 0.000 1.154 428 D CA 0.042 53.932 54.000 -0.184 0.000 0.859 428 D CB 1.261 41.996 40.800 -0.109 0.000 1.045 428 D HN 0.616 nan 8.370 nan 0.000 0.495 429 A N 4.611 127.065 122.820 -0.609 0.000 2.630 429 A HA 0.162 4.484 4.320 0.004 0.000 0.290 429 A C 1.563 178.845 177.584 -0.502 0.000 1.267 429 A CA -0.389 51.037 52.037 -1.019 0.000 0.950 429 A CB -0.009 17.854 19.000 -1.895 0.000 1.144 429 A HN 0.547 nan 8.150 nan 0.000 0.527 430 R N 0.563 120.891 120.500 -0.287 0.000 2.328 430 R HA -0.083 4.259 4.340 0.004 0.000 0.207 430 R C 0.574 176.823 176.300 -0.085 0.000 1.056 430 R CA 1.223 57.227 56.100 -0.161 0.000 1.016 430 R CB 0.065 30.311 30.300 -0.089 0.000 0.872 430 R HN 0.673 nan 8.270 nan 0.000 0.471 431 D N -0.915 119.468 120.400 -0.029 0.000 2.349 431 D HA -0.050 4.592 4.640 0.004 0.000 0.214 431 D C 0.288 176.670 176.300 0.136 0.000 1.063 431 D CA -0.286 53.751 54.000 0.062 0.000 0.847 431 D CB -0.513 40.345 40.800 0.096 0.000 0.933 431 D HN -0.020 nan 8.370 nan 0.000 0.513 432 C N 1.774 121.159 119.300 0.141 0.000 2.632 432 C HA 0.410 4.873 4.460 0.004 0.000 0.415 432 C C 1.897 177.092 174.990 0.341 0.000 1.332 432 C CA 0.785 59.979 59.018 0.294 0.000 1.874 432 C CB -0.271 27.693 27.740 0.373 0.000 2.596 432 C HN 0.548 nan 8.230 nan 0.000 0.590 433 T N 0.923 115.693 114.554 0.360 0.000 2.958 433 T HA 0.256 4.608 4.350 0.004 0.000 0.256 433 T C 0.414 175.277 174.700 0.272 0.000 0.983 433 T CA 0.633 62.953 62.100 0.368 0.000 0.924 433 T CB -0.084 68.919 68.868 0.226 0.000 1.136 433 T HN 0.870 nan 8.240 nan 0.000 0.506 434 T N -1.931 112.770 114.554 0.245 0.000 2.887 434 T HA 0.804 5.157 4.350 0.004 0.000 0.292 434 T C 1.407 176.188 174.700 0.134 0.000 1.087 434 T CA -0.241 61.952 62.100 0.155 0.000 1.009 434 T CB 1.448 70.422 68.868 0.177 0.000 1.203 434 T HN 0.063 nan 8.240 nan 0.000 0.518 435 A N -0.043 122.832 122.820 0.092 0.000 1.972 435 A HA -0.023 4.299 4.320 0.004 0.000 0.219 435 A C 1.980 179.503 177.584 -0.101 0.000 1.169 435 A CA 1.725 53.783 52.037 0.036 0.000 0.635 435 A CB -1.413 17.673 19.000 0.143 0.000 0.810 435 A HN 1.003 nan 8.150 nan 0.000 0.446 436 H N -0.844 118.261 119.070 0.058 0.000 2.389 436 H HA 0.009 4.567 4.556 0.004 0.000 0.299 436 H C 2.374 177.688 175.328 -0.025 0.000 1.081 436 H CA 1.536 57.571 56.048 -0.021 0.000 1.345 436 H CB -0.195 29.662 29.762 0.159 0.000 1.393 436 H HN 0.484 nan 8.280 nan 0.000 0.520 437 G N -0.088 108.824 108.800 0.187 0.000 2.418 437 G HA2 -0.256 3.706 3.960 0.004 0.000 0.217 437 G HA3 -0.256 3.706 3.960 0.004 0.000 0.217 437 G C 1.604 176.650 174.900 0.244 0.000 1.158 437 G CA 0.872 46.093 45.100 0.201 0.000 0.771 437 G HN 0.292 nan 8.290 nan 0.000 0.545 438 M N -0.531 119.151 119.600 0.136 0.000 2.159 438 M HA 0.074 4.556 4.480 0.004 0.000 0.263 438 M C 2.246 178.573 176.300 0.045 0.000 1.063 438 M CA 1.124 56.456 55.300 0.053 0.000 1.110 438 M CB -0.304 32.109 32.600 -0.312 0.000 1.374 438 M HN 0.327 nan 8.290 nan 0.000 0.411 439 F N 0.999 120.733 119.950 -0.360 0.000 2.134 439 F HA -0.253 4.276 4.527 0.004 0.000 0.299 439 F C 2.037 177.730 175.800 -0.177 0.000 1.097 439 F CA 1.809 59.541 58.000 -0.447 0.000 1.264 439 F CB -0.213 38.132 39.000 -1.092 0.000 1.001 439 F HN 0.155 nan 8.300 nan 0.000 0.479 440 N N -0.404 118.108 118.700 -0.313 0.000 2.084 440 N HA -0.248 4.494 4.740 0.004 0.000 0.190 440 N C 1.803 177.130 175.510 -0.306 0.000 1.030 440 N CA 1.954 54.771 53.050 -0.388 0.000 0.849 440 N CB -0.702 37.646 38.487 -0.232 0.000 1.012 440 N HN 0.473 nan 8.380 nan 0.000 0.423 441 Y N 0.479 120.719 120.300 -0.100 0.000 2.207 441 Y HA -0.080 4.472 4.550 0.004 0.000 0.287 441 Y C 2.094 177.950 175.900 -0.073 0.000 1.156 441 Y CA 1.090 59.161 58.100 -0.048 0.000 1.182 441 Y CB -0.055 38.502 38.460 0.161 0.000 0.979 441 Y HN 0.148 nan 8.280 nan 0.000 0.521 442 I N -1.715 118.920 120.570 0.108 0.000 2.394 442 I HA -0.319 3.853 4.170 0.004 0.000 0.251 442 I C 2.147 178.195 176.117 -0.116 0.000 1.136 442 I CA 0.714 62.027 61.300 0.022 0.000 1.425 442 I CB -0.563 37.449 38.000 0.020 0.000 1.079 442 I HN 0.336 nan 8.210 nan 0.000 0.425 443 C N 0.938 120.057 119.300 -0.302 0.000 2.440 443 C HA -0.094 4.368 4.460 0.004 0.000 0.278 443 C C 2.592 177.484 174.990 -0.162 0.000 1.295 443 C CA 0.678 59.518 59.018 -0.297 0.000 1.738 443 C CB -1.310 26.123 27.740 -0.511 0.000 1.987 443 C HN 0.552 nan 8.230 nan 0.000 0.492 444 N N 0.032 118.621 118.700 -0.185 0.000 2.188 444 N HA -0.133 4.609 4.740 0.004 0.000 0.184 444 N C 1.453 176.888 175.510 -0.126 0.000 1.018 444 N CA 1.296 54.236 53.050 -0.184 0.000 0.858 444 N CB -0.792 37.514 38.487 -0.301 0.000 0.989 444 N HN 0.761 nan 8.380 nan 0.000 0.426 445 H N 0.204 119.146 119.070 -0.212 0.000 2.326 445 H HA 0.020 4.578 4.556 0.004 0.000 0.301 445 H C 1.803 177.170 175.328 0.065 0.000 1.081 445 H CA 1.178 57.175 56.048 -0.084 0.000 1.334 445 H CB 0.195 29.947 29.762 -0.018 0.000 1.385 445 H HN -0.113 nan 8.280 nan 0.000 0.504 446 V N 1.075 121.115 119.914 0.211 0.000 2.343 446 V HA -0.253 3.869 4.120 0.004 0.000 0.247 446 V C 2.497 178.671 176.094 0.133 0.000 1.051 446 V CA 2.249 64.631 62.300 0.137 0.000 1.036 446 V CB -0.507 31.323 31.823 0.011 0.000 0.654 446 V HN 0.406 nan 8.190 nan 0.000 0.451 447 K N -0.871 119.581 120.400 0.086 0.000 2.025 447 K HA -0.231 4.092 4.320 0.004 0.000 0.207 447 K C 2.275 178.934 176.600 0.098 0.000 1.049 447 K CA 1.928 58.254 56.287 0.064 0.000 0.933 447 K CB -0.386 32.128 32.500 0.023 0.000 0.714 447 K HN 0.525 nan 8.250 nan 0.000 0.438 448 Y N 0.645 120.965 120.300 0.034 0.000 2.145 448 Y HA -0.200 4.352 4.550 0.004 0.000 0.286 448 Y C 1.956 177.929 175.900 0.121 0.000 1.145 448 Y CA 1.825 59.971 58.100 0.077 0.000 1.148 448 Y CB -0.424 38.100 38.460 0.107 0.000 0.981 448 Y HN 0.154 nan 8.280 nan 0.000 0.507 449 A N -0.638 122.362 122.820 0.300 0.000 1.933 449 A HA -0.157 4.165 4.320 0.004 0.000 0.218 449 A C 2.180 179.828 177.584 0.106 0.000 1.175 449 A CA 2.178 54.354 52.037 0.232 0.000 0.628 449 A CB -1.269 17.967 19.000 0.393 0.000 0.814 449 A HN 0.537 nan 8.150 nan 0.000 0.444 450 T N -0.297 114.315 114.554 0.096 0.000 2.770 450 T HA -0.089 4.263 4.350 0.004 0.000 0.263 450 T C 1.045 175.748 174.700 0.005 0.000 1.039 450 T CA 1.163 63.305 62.100 0.070 0.000 1.142 450 T CB -0.405 68.504 68.868 0.068 0.000 0.868 450 T HN 0.646 nan 8.240 nan 0.000 0.435 451 N N 1.336 120.007 118.700 -0.049 0.000 2.705 451 N HA -0.223 4.519 4.740 0.004 0.000 0.255 451 N C -0.315 175.165 175.510 -0.049 0.000 1.008 451 N CA 0.602 53.598 53.050 -0.090 0.000 0.742 451 N CB -1.552 36.837 38.487 -0.163 0.000 0.906 451 N HN 0.551 nan 8.380 nan 0.000 0.541 452 K N -1.943 118.441 120.400 -0.027 0.000 2.960 452 K HA -0.251 4.071 4.320 0.004 0.000 0.259 452 K C 1.110 177.695 176.600 -0.026 0.000 1.025 452 K CA 1.074 57.348 56.287 -0.022 0.000 0.756 452 K CB -1.698 30.786 32.500 -0.027 0.000 1.221 452 K HN 0.956 nan 8.250 nan 0.000 0.483 453 G N 0.460 109.251 108.800 -0.015 0.000 2.278 453 G HA2 -0.303 3.659 3.960 0.004 0.000 0.210 453 G HA3 -0.303 3.659 3.960 0.004 0.000 0.210 453 G C -0.155 174.733 174.900 -0.020 0.000 1.000 453 G CA 0.059 45.151 45.100 -0.015 0.000 0.635 453 G HN 0.462 nan 8.290 nan 0.000 0.495 454 N N 1.300 119.976 118.700 -0.040 0.000 2.868 454 N HA 0.443 5.185 4.740 0.004 0.000 0.252 454 N C 0.100 175.582 175.510 -0.047 0.000 1.130 454 N CA -0.656 52.354 53.050 -0.067 0.000 1.026 454 N CB -0.009 38.433 38.487 -0.075 0.000 1.335 454 N HN 0.125 nan 8.380 nan 0.000 0.516 455 L N 2.590 123.811 121.223 -0.004 0.000 2.514 455 L HA 0.105 4.447 4.340 0.004 0.000 0.280 455 L C 0.677 177.656 176.870 0.182 0.000 1.223 455 L CA 0.911 55.823 54.840 0.119 0.000 0.864 455 L CB 0.331 42.556 42.059 0.278 0.000 1.118 455 L HN 0.409 nan 8.230 nan 0.000 0.494 456 R N 1.050 121.676 120.500 0.210 0.000 2.513 456 R HA 0.423 4.766 4.340 0.004 0.000 0.301 456 R C -0.485 176.007 176.300 0.319 0.000 0.968 456 R CA -0.637 55.618 56.100 0.259 0.000 0.872 456 R CB 1.767 32.101 30.300 0.057 0.000 1.177 456 R HN 0.754 nan 8.270 nan 0.000 0.444 457 S N 1.645 117.537 115.700 0.320 0.000 2.562 457 S HA 0.608 5.081 4.470 0.004 0.000 0.281 457 S C 0.035 174.699 174.600 0.106 0.000 1.333 457 S CA -0.353 57.924 58.200 0.129 0.000 1.052 457 S CB 1.411 64.627 63.200 0.027 0.000 0.884 457 S HN 0.737 nan 8.310 nan 0.000 0.506 458 A N 2.343 125.171 122.820 0.014 0.000 2.586 458 A HA 0.814 5.136 4.320 0.004 0.000 0.290 458 A C -1.175 176.363 177.584 -0.075 0.000 1.086 458 A CA -0.811 51.155 52.037 -0.118 0.000 0.665 458 A CB 1.068 19.958 19.000 -0.184 0.000 1.279 458 A HN 1.501 nan 8.150 nan 0.000 0.423 459 I N -0.034 120.473 120.570 -0.105 0.000 2.775 459 I HA 0.634 4.806 4.170 0.004 0.000 0.295 459 I C -1.348 174.826 176.117 0.096 0.000 1.287 459 I CA -0.037 61.342 61.300 0.132 0.000 1.029 459 I CB 2.381 40.433 38.000 0.087 0.000 1.282 459 I HN 0.603 nan 8.210 nan 0.000 0.426 460 T N 7.811 122.475 114.554 0.183 0.000 2.792 460 T HA 0.592 4.945 4.350 0.004 0.000 0.280 460 T C -0.429 174.065 174.700 -0.343 0.000 0.990 460 T CA -0.240 61.819 62.100 -0.068 0.000 0.960 460 T CB 0.930 69.773 68.868 -0.042 0.000 0.939 460 T HN 0.310 nan 8.240 nan 0.000 0.439 461 I N 4.093 124.366 120.570 -0.494 0.000 2.354 461 I HA 0.421 4.593 4.170 0.004 0.000 0.286 461 I C -0.561 175.198 176.117 -0.596 0.000 1.007 461 I CA -0.702 60.315 61.300 -0.471 0.000 1.167 461 I CB 0.761 38.472 38.000 -0.482 0.000 1.320 461 I HN 0.457 nan 8.210 nan 0.000 0.458 462 F N 6.306 126.158 119.950 -0.163 0.000 2.380 462 F HA 0.459 4.988 4.527 0.004 0.000 0.319 462 F C -1.871 173.775 175.800 -0.257 0.000 1.113 462 F CA -2.460 55.365 58.000 -0.290 0.000 1.056 462 F CB -0.107 38.747 39.000 -0.245 0.000 1.289 462 F HN 0.226 nan 8.300 nan 0.000 0.515 463 P HA -0.072 nan 4.420 nan 0.000 0.263 463 P C -0.829 176.386 177.300 -0.143 0.000 1.168 463 P CA 0.130 63.020 63.100 -0.350 0.000 0.759 463 P CB 0.180 31.420 31.700 -0.767 0.000 0.782 464 Q N 3.415 123.118 119.800 -0.162 0.000 2.471 464 Q HA 0.151 4.493 4.340 0.004 0.000 0.223 464 Q C 0.155 176.032 176.000 -0.205 0.000 1.045 464 Q CA -0.591 54.940 55.803 -0.452 0.000 0.956 464 Q CB 0.733 28.917 28.738 -0.923 0.000 1.249 464 Q HN 0.332 nan 8.270 nan 0.000 0.549 465 R N 0.216 120.587 120.500 -0.217 0.000 2.543 465 R HA 0.057 4.399 4.340 0.004 0.000 0.277 465 R C 0.226 176.468 176.300 -0.096 0.000 1.074 465 R CA 0.880 56.932 56.100 -0.080 0.000 1.076 465 R CB 0.598 30.851 30.300 -0.079 0.000 0.993 465 R HN 0.962 nan 8.270 nan 0.000 0.459 466 T N -0.661 113.882 114.554 -0.017 0.000 3.571 466 T HA 0.002 4.354 4.350 0.004 0.000 0.217 466 T C 0.933 175.630 174.700 -0.006 0.000 0.925 466 T CA 0.295 62.377 62.100 -0.030 0.000 1.376 466 T CB -0.247 68.608 68.868 -0.022 0.000 1.375 466 T HN 0.712 nan 8.240 nan 0.000 0.404 467 D N 0.898 121.327 120.400 0.048 0.000 2.369 467 D HA 0.290 4.932 4.640 0.004 0.000 0.211 467 D C 1.614 177.950 176.300 0.060 0.000 1.077 467 D CA 0.649 54.682 54.000 0.056 0.000 0.842 467 D CB -0.313 40.541 40.800 0.091 0.000 0.947 467 D HN 0.911 nan 8.370 nan 0.000 0.509 468 G N 0.902 109.740 108.800 0.064 0.000 2.179 468 G HA2 -0.344 3.618 3.960 0.004 0.000 0.260 468 G HA3 -0.344 3.618 3.960 0.004 0.000 0.260 468 G C 0.930 175.851 174.900 0.035 0.000 0.977 468 G CA 0.501 45.623 45.100 0.037 0.000 0.641 468 G HN 0.475 nan 8.290 nan 0.000 0.533 469 K N -0.881 119.559 120.400 0.066 0.000 2.373 469 K HA 0.289 4.611 4.320 0.004 0.000 0.200 469 K C 0.804 177.243 176.600 -0.268 0.000 1.054 469 K CA 0.259 56.510 56.287 -0.059 0.000 1.065 469 K CB 0.475 32.947 32.500 -0.046 0.000 0.886 469 K HN 0.456 nan 8.250 nan 0.000 0.546 470 H N 0.457 119.538 119.070 0.019 0.000 2.567 470 H HA 0.167 4.725 4.556 0.004 0.000 0.267 470 H C -0.915 174.430 175.328 0.028 0.000 1.148 470 H CA -0.770 55.284 56.048 0.011 0.000 1.031 470 H CB 0.236 30.022 29.762 0.040 0.000 1.691 470 H HN 0.020 nan 8.280 nan 0.000 0.588 471 D N 0.470 120.929 120.400 0.098 0.000 2.478 471 D HA -0.031 4.611 4.640 0.004 0.000 0.234 471 D C -0.144 176.214 176.300 0.097 0.000 1.154 471 D CA 0.729 54.816 54.000 0.144 0.000 0.874 471 D CB 0.475 41.322 40.800 0.079 0.000 1.198 471 D HN 0.089 nan 8.370 nan 0.000 0.455 472 F N 1.694 121.666 119.950 0.036 0.000 2.422 472 F HA 0.490 5.019 4.527 0.004 0.000 0.333 472 F C 0.854 176.666 175.800 0.020 0.000 1.095 472 F CA -0.456 57.550 58.000 0.009 0.000 1.038 472 F CB 1.080 40.089 39.000 0.016 0.000 1.156 472 F HN -0.117 nan 8.300 nan 0.000 0.483 473 R N 1.310 121.905 120.500 0.158 0.000 2.707 473 R HA 0.555 4.897 4.340 0.004 0.000 0.272 473 R C -1.838 174.571 176.300 0.181 0.000 1.011 473 R CA -0.957 55.235 56.100 0.154 0.000 0.893 473 R CB 2.096 32.471 30.300 0.127 0.000 1.233 473 R HN 0.367 nan 8.270 nan 0.000 0.464 474 V N 2.683 122.689 119.914 0.154 0.000 2.311 474 V HA 0.156 4.278 4.120 0.004 0.000 0.275 474 V C 0.347 176.579 176.094 0.229 0.000 1.022 474 V CA -0.529 61.860 62.300 0.148 0.000 0.830 474 V CB 1.078 32.936 31.823 0.059 0.000 1.012 474 V HN 0.728 nan 8.190 nan 0.000 0.452 475 W N 2.328 123.647 121.300 0.032 0.000 2.392 475 W HA -0.044 4.618 4.660 0.004 0.000 0.279 475 W C 1.080 177.564 176.519 -0.057 0.000 1.225 475 W CA -0.084 57.349 57.345 0.146 0.000 1.233 475 W CB -0.726 28.962 29.460 0.379 0.000 1.122 475 W HN 0.511 nan 8.180 nan 0.000 0.561 476 N N -0.104 118.549 118.700 -0.078 0.000 2.479 476 N HA 0.010 4.752 4.740 0.004 0.000 0.257 476 N C 1.333 176.639 175.510 -0.340 0.000 1.232 476 N CA 0.899 53.602 53.050 -0.579 0.000 0.920 476 N CB 0.734 39.003 38.487 -0.363 0.000 1.105 476 N HN -0.091 nan 8.380 nan 0.000 0.444 477 S N 0.496 115.974 115.700 -0.371 0.000 2.478 477 S HA 0.041 4.514 4.470 0.004 0.000 0.222 477 S C 0.278 174.756 174.600 -0.204 0.000 1.008 477 S CA 0.424 58.501 58.200 -0.205 0.000 0.928 477 S CB 0.154 63.279 63.200 -0.124 0.000 0.781 477 S HN 0.638 nan 8.310 nan 0.000 0.518 478 Q N -0.484 119.173 119.800 -0.239 0.000 2.379 478 Q HA 0.484 4.826 4.340 0.004 0.000 0.278 478 Q C 0.054 175.890 176.000 -0.274 0.000 1.068 478 Q CA -0.484 55.175 55.803 -0.240 0.000 0.816 478 Q CB 2.087 30.724 28.738 -0.168 0.000 1.387 478 Q HN 0.126 nan 8.270 nan 0.000 0.413 479 L N 0.995 122.056 121.223 -0.269 0.000 2.191 479 L HA 0.028 4.370 4.340 0.004 0.000 0.212 479 L C 0.521 177.226 176.870 -0.274 0.000 1.103 479 L CA 1.299 55.998 54.840 -0.235 0.000 0.769 479 L CB -0.054 41.868 42.059 -0.229 0.000 0.908 479 L HN 0.483 nan 8.230 nan 0.000 0.438 480 I N -0.358 119.963 120.570 -0.414 0.000 2.447 480 I HA 0.402 4.574 4.170 0.004 0.000 0.287 480 I C -0.343 175.168 176.117 -1.009 0.000 1.023 480 I CA -0.436 60.487 61.300 -0.628 0.000 1.083 480 I CB 1.946 39.554 38.000 -0.654 0.000 1.245 480 I HN 0.050 nan 8.210 nan 0.000 0.434 481 R N 4.181 124.196 120.500 -0.808 0.000 2.687 481 R HA 0.406 4.749 4.340 0.004 0.000 0.265 481 R C -1.781 174.294 176.300 -0.375 0.000 1.048 481 R CA -0.916 54.798 56.100 -0.643 0.000 0.884 481 R CB 2.397 32.546 30.300 -0.253 0.000 1.258 481 R HN 0.424 nan 8.270 nan 0.000 0.469 482 Y N 0.716 121.041 120.300 0.042 0.000 2.299 482 Y HA 0.431 4.983 4.550 0.004 0.000 0.326 482 Y C 1.007 176.961 175.900 0.091 0.000 1.164 482 Y CA -0.512 57.660 58.100 0.121 0.000 1.234 482 Y CB 1.270 39.884 38.460 0.255 0.000 1.219 482 Y HN 0.618 nan 8.280 nan 0.000 0.497 483 A N 1.791 124.752 122.820 0.235 0.000 2.386 483 A HA 0.605 4.927 4.320 0.004 0.000 0.246 483 A C 0.428 177.900 177.584 -0.186 0.000 1.089 483 A CA 0.299 52.318 52.037 -0.031 0.000 0.790 483 A CB -0.180 18.777 19.000 -0.072 0.000 1.042 483 A HN 0.893 nan 8.150 nan 0.000 0.497 484 G N -0.705 107.848 108.800 -0.411 0.000 2.687 484 G HA2 0.579 4.541 3.960 0.004 0.000 0.301 484 G HA3 0.579 4.541 3.960 0.004 0.000 0.301 484 G C -1.531 173.117 174.900 -0.420 0.000 1.416 484 G CA -0.316 44.601 45.100 -0.305 0.000 1.005 484 G HN 0.540 nan 8.290 nan 0.000 0.509 485 Y N 0.891 121.202 120.300 0.019 0.000 2.338 485 Y HA 0.528 5.081 4.550 0.004 0.000 0.333 485 Y C 0.330 176.223 175.900 -0.012 0.000 0.968 485 Y CA -1.307 56.798 58.100 0.008 0.000 1.123 485 Y CB 2.409 40.871 38.460 0.002 0.000 1.165 485 Y HN 0.398 nan 8.280 nan 0.000 0.452 486 K N 3.439 123.916 120.400 0.128 0.000 2.383 486 K HA 0.162 4.484 4.320 0.004 0.000 0.286 486 K C -0.366 176.269 176.600 0.059 0.000 1.051 486 K CA -0.092 56.235 56.287 0.066 0.000 0.974 486 K CB 0.401 32.925 32.500 0.039 0.000 0.968 486 K HN 0.513 nan 8.250 nan 0.000 0.475 487 Q N 5.222 125.044 119.800 0.037 0.000 2.260 487 Q HA 0.185 4.527 4.340 0.004 0.000 0.242 487 Q C -1.620 174.383 176.000 0.005 0.000 0.932 487 Q CA -1.926 53.885 55.803 0.014 0.000 0.891 487 Q CB 0.736 29.477 28.738 0.004 0.000 1.222 487 Q HN 0.495 nan 8.270 nan 0.000 0.453 488 P HA -0.180 nan 4.420 nan 0.000 0.219 488 P C 0.449 177.746 177.300 -0.005 0.000 1.146 488 P CA 1.334 64.431 63.100 -0.006 0.000 0.808 488 P CB 0.220 31.912 31.700 -0.012 0.000 0.779 489 D N -1.227 119.170 120.400 -0.006 0.000 2.363 489 D HA 0.054 4.696 4.640 0.004 0.000 0.226 489 D C 1.517 177.817 176.300 -0.001 0.000 1.020 489 D CA 0.786 54.783 54.000 -0.005 0.000 0.892 489 D CB -0.740 40.056 40.800 -0.007 0.000 0.900 489 D HN 0.294 nan 8.370 nan 0.000 0.531 490 G N -0.128 108.674 108.800 0.002 0.000 2.258 490 G HA2 -0.310 3.652 3.960 0.004 0.000 0.233 490 G HA3 -0.310 3.652 3.960 0.004 0.000 0.233 490 G C 0.624 175.527 174.900 0.006 0.000 1.006 490 G CA 0.450 45.553 45.100 0.005 0.000 0.620 490 G HN 0.853 nan 8.290 nan 0.000 0.511 491 S N -0.248 115.454 115.700 0.004 0.000 2.634 491 S HA 0.633 5.105 4.470 0.004 0.000 0.254 491 S C 0.072 174.676 174.600 0.006 0.000 1.299 491 S CA 1.043 59.245 58.200 0.003 0.000 0.974 491 S CB 1.438 64.639 63.200 0.001 0.000 1.001 491 S HN 0.916 nan 8.310 nan 0.000 0.584 492 T N 1.221 115.775 114.554 -0.001 0.000 2.928 492 T HA 0.496 4.848 4.350 0.004 0.000 0.296 492 T C -1.218 173.479 174.700 -0.005 0.000 1.000 492 T CA -0.537 61.564 62.100 0.001 0.000 0.989 492 T CB 1.241 70.095 68.868 -0.024 0.000 1.005 492 T HN 0.614 nan 8.240 nan 0.000 0.442 493 L N 3.527 124.781 121.223 0.051 0.000 2.295 493 L HA 0.796 5.138 4.340 0.004 0.000 0.285 493 L C 0.670 177.588 176.870 0.080 0.000 1.035 493 L CA 1.249 56.128 54.840 0.065 0.000 0.806 493 L CB 0.056 42.177 42.059 0.104 0.000 1.214 493 L HN 1.024 nan 8.230 nan 0.000 0.426 494 G N 3.945 112.713 108.800 -0.053 0.000 2.484 494 G HA2 -0.200 3.762 3.960 0.004 0.000 0.225 494 G HA3 -0.200 3.762 3.960 0.004 0.000 0.225 494 G C -0.858 173.765 174.900 -0.461 0.000 1.250 494 G CA -0.046 44.979 45.100 -0.124 0.000 0.926 494 G HN 0.814 nan 8.290 nan 0.000 0.581 495 D N 1.537 121.791 120.400 -0.243 0.000 2.359 495 D HA 0.530 5.172 4.640 0.004 0.000 0.230 495 D C -1.060 175.175 176.300 -0.109 0.000 1.118 495 D CA -1.828 52.029 54.000 -0.238 0.000 0.844 495 D CB 1.443 42.405 40.800 0.270 0.000 1.059 495 D HN -0.019 nan 8.370 nan 0.000 0.493 496 P HA -0.116 nan 4.420 nan 0.000 0.218 496 P C 0.915 178.225 177.300 0.016 0.000 1.146 496 P CA 0.959 64.030 63.100 -0.049 0.000 0.813 496 P CB 0.297 31.970 31.700 -0.045 0.000 0.778 497 A N -0.453 122.404 122.820 0.061 0.000 2.015 497 A HA -0.131 4.191 4.320 0.004 0.000 0.219 497 A C 1.689 179.332 177.584 0.098 0.000 1.163 497 A CA 1.376 53.470 52.037 0.095 0.000 0.646 497 A CB -0.822 18.263 19.000 0.142 0.000 0.806 497 A HN 0.177 nan 8.150 nan 0.000 0.448 498 N N -0.323 118.431 118.700 0.090 0.000 2.214 498 N HA 0.124 4.866 4.740 0.004 0.000 0.214 498 N C 1.169 176.709 175.510 0.051 0.000 1.132 498 N CA 0.248 53.359 53.050 0.102 0.000 0.856 498 N CB 0.612 39.176 38.487 0.128 0.000 1.020 498 N HN 0.204 nan 8.380 nan 0.000 0.509 499 V N 1.528 121.446 119.914 0.007 0.000 2.231 499 V HA -0.323 3.800 4.120 0.004 0.000 0.248 499 V C 2.721 178.788 176.094 -0.045 0.000 1.054 499 V CA 2.064 64.344 62.300 -0.033 0.000 1.015 499 V CB -0.482 31.334 31.823 -0.012 0.000 0.638 499 V HN 0.380 nan 8.190 nan 0.000 0.444 500 Q N -0.737 119.041 119.800 -0.036 0.000 2.061 500 Q HA -0.272 4.070 4.340 0.004 0.000 0.204 500 Q C 2.155 178.008 176.000 -0.244 0.000 0.984 500 Q CA 2.488 58.216 55.803 -0.125 0.000 0.846 500 Q CB -0.359 28.314 28.738 -0.108 0.000 0.902 500 Q HN 0.610 nan 8.270 nan 0.000 0.421 501 F N 1.069 120.817 119.950 -0.337 0.000 2.134 501 F HA -0.163 4.367 4.527 0.004 0.000 0.299 501 F C 2.049 177.728 175.800 -0.202 0.000 1.097 501 F CA 1.998 59.778 58.000 -0.368 0.000 1.264 501 F CB -0.664 38.218 39.000 -0.195 0.000 1.001 501 F HN 0.047 nan 8.300 nan 0.000 0.479 502 T N 0.417 114.846 114.554 -0.207 0.000 2.684 502 T HA -0.239 4.113 4.350 0.004 0.000 0.267 502 T C 1.723 176.326 174.700 -0.162 0.000 1.036 502 T CA 1.965 63.937 62.100 -0.214 0.000 1.148 502 T CB -0.384 68.390 68.868 -0.156 0.000 0.863 502 T HN 0.420 nan 8.240 nan 0.000 0.436 503 E N 0.487 120.601 120.200 -0.143 0.000 2.085 503 E HA -0.107 4.245 4.350 0.004 0.000 0.194 503 E C 2.196 178.708 176.600 -0.148 0.000 0.994 503 E CA 1.087 57.428 56.400 -0.098 0.000 0.801 503 E CB -0.336 29.306 29.700 -0.097 0.000 0.743 503 E HN 0.493 nan 8.360 nan 0.000 0.453 504 I N 0.748 121.160 120.570 -0.263 0.000 2.179 504 I HA -0.337 3.835 4.170 0.004 0.000 0.242 504 I C 2.516 178.490 176.117 -0.238 0.000 1.088 504 I CA 0.797 61.956 61.300 -0.235 0.000 1.357 504 I CB -0.390 37.456 38.000 -0.257 0.000 1.051 504 I HN 0.261 nan 8.210 nan 0.000 0.409 505 C N 0.829 119.882 119.300 -0.412 0.000 2.401 505 C HA -0.178 4.284 4.460 0.004 0.000 0.276 505 C C 2.749 177.759 174.990 0.033 0.000 1.233 505 C CA 0.747 59.587 59.018 -0.296 0.000 1.753 505 C CB -0.936 26.500 27.740 -0.506 0.000 2.029 505 C HN 0.437 nan 8.230 nan 0.000 0.478 506 I N 0.294 120.928 120.570 0.105 0.000 2.202 506 I HA -0.265 3.908 4.170 0.004 0.000 0.242 506 I C 2.787 178.911 176.117 0.011 0.000 1.091 506 I CA 1.718 63.088 61.300 0.117 0.000 1.368 506 I CB -0.678 37.372 38.000 0.085 0.000 1.058 506 I HN 0.449 nan 8.210 nan 0.000 0.410 507 Q N 0.542 120.318 119.800 -0.039 0.000 2.181 507 Q HA -0.244 4.099 4.340 0.004 0.000 0.205 507 Q C 1.891 177.844 176.000 -0.078 0.000 0.980 507 Q CA 1.238 56.999 55.803 -0.071 0.000 0.862 507 Q CB 0.115 28.794 28.738 -0.099 0.000 0.905 507 Q HN 0.451 nan 8.270 nan 0.000 0.429 508 Q N -1.087 118.671 119.800 -0.070 0.000 2.482 508 Q HA 0.069 4.411 4.340 0.004 0.000 0.209 508 Q C 0.952 176.920 176.000 -0.054 0.000 0.961 508 Q CA 1.023 56.782 55.803 -0.073 0.000 0.945 508 Q CB 0.923 29.603 28.738 -0.096 0.000 1.012 508 Q HN 0.607 nan 8.270 nan 0.000 0.515 509 G N -0.411 108.378 108.800 -0.019 0.000 2.183 509 G HA2 -0.191 3.771 3.960 0.004 0.000 0.168 509 G HA3 -0.191 3.771 3.960 0.004 0.000 0.168 509 G C -0.633 174.297 174.900 0.050 0.000 1.008 509 G CA -0.328 44.766 45.100 -0.011 0.000 0.677 509 G HN 0.259 nan 8.290 nan 0.000 0.498 510 W N 3.354 124.586 121.300 -0.114 0.000 2.266 510 W HA 0.672 5.335 4.660 0.004 0.000 0.317 510 W C -0.006 176.479 176.519 -0.056 0.000 1.310 510 W CA -1.092 56.198 57.345 -0.092 0.000 1.207 510 W CB 0.808 30.207 29.460 -0.102 0.000 1.199 510 W HN -0.106 nan 8.180 nan 0.000 0.544 511 K N 6.483 126.566 120.400 -0.529 0.000 2.231 511 K HA 0.384 4.706 4.320 0.004 0.000 0.275 511 K C -0.101 175.855 176.600 -1.074 0.000 1.105 511 K CA -0.259 55.685 56.287 -0.571 0.000 0.931 511 K CB 0.198 32.513 32.500 -0.308 0.000 1.296 511 K HN 0.495 nan 8.250 nan 0.000 0.446 512 A N 4.918 127.049 122.820 -1.149 0.000 2.409 512 A HA 0.251 4.573 4.320 0.004 0.000 0.267 512 A C -0.984 176.260 177.584 -0.568 0.000 1.127 512 A CA -0.933 50.356 52.037 -1.247 0.000 0.795 512 A CB 0.139 18.721 19.000 -0.696 0.000 1.061 512 A HN 0.403 nan 8.150 nan 0.000 0.502 513 P HA -0.067 nan 4.420 nan 0.000 0.237 513 P C -0.120 177.065 177.300 -0.192 0.000 1.178 513 P CA 0.042 63.035 63.100 -0.178 0.000 0.766 513 P CB -0.002 31.680 31.700 -0.030 0.000 0.876 514 R N -0.503 119.819 120.500 -0.297 0.000 3.264 514 R HA -0.109 4.233 4.340 0.004 0.000 0.251 514 R C 0.773 176.939 176.300 -0.224 0.000 0.971 514 R CA 0.295 56.017 56.100 -0.629 0.000 0.658 514 R CB -2.341 27.529 30.300 -0.716 0.000 1.095 514 R HN 0.377 nan 8.270 nan 0.000 0.443 515 G N -0.501 108.330 108.800 0.052 0.000 2.753 515 G HA2 0.401 4.363 3.960 0.004 0.000 0.285 515 G HA3 0.401 4.363 3.960 0.004 0.000 0.285 515 G C 0.207 175.184 174.900 0.129 0.000 1.344 515 G CA -0.603 44.546 45.100 0.082 0.000 1.050 515 G HN 0.257 nan 8.290 nan 0.000 0.532 516 R N -1.594 118.926 120.500 0.034 0.000 2.280 516 R HA 0.250 4.592 4.340 0.004 0.000 0.195 516 R C -0.277 175.686 176.300 -0.562 0.000 0.935 516 R CA 0.342 56.329 56.100 -0.189 0.000 1.033 516 R CB -0.030 30.102 30.300 -0.280 0.000 0.964 516 R HN 0.327 nan 8.270 nan 0.000 0.489 517 F N 0.870 120.823 119.950 0.005 0.000 2.566 517 F HA 0.286 4.815 4.527 0.004 0.000 0.352 517 F C -1.050 174.771 175.800 0.035 0.000 1.534 517 F CA -1.149 56.633 58.000 -0.364 0.000 1.097 517 F CB 0.851 39.454 39.000 -0.661 0.000 1.488 517 F HN -0.198 nan 8.300 nan 0.000 0.562 518 D N 1.602 122.244 120.400 0.403 0.000 2.277 518 D HA 0.223 4.865 4.640 0.004 0.000 0.249 518 D C 0.148 176.769 176.300 0.535 0.000 1.134 518 D CA -0.019 54.266 54.000 0.475 0.000 0.863 518 D CB 2.587 43.705 40.800 0.531 0.000 1.143 518 D HN -0.044 nan 8.370 nan 0.000 0.458 519 V N 3.646 123.810 119.914 0.415 0.000 2.479 519 V HA 0.029 4.152 4.120 0.004 0.000 0.281 519 V C 0.996 177.144 176.094 0.090 0.000 1.031 519 V CA -0.399 62.018 62.300 0.195 0.000 1.038 519 V CB 0.343 32.226 31.823 0.100 0.000 0.981 519 V HN 0.350 nan 8.190 nan 0.000 0.478 520 L N 8.459 129.643 121.223 -0.064 0.000 2.467 520 L HA 0.260 4.602 4.340 0.004 0.000 0.270 520 L C -1.645 175.029 176.870 -0.327 0.000 1.205 520 L CA -1.118 53.543 54.840 -0.297 0.000 0.828 520 L CB 0.623 42.611 42.059 -0.118 0.000 1.101 520 L HN 0.489 nan 8.230 nan 0.000 0.479 521 P HA 0.218 nan 4.420 nan 0.000 0.278 521 P C -0.994 176.215 177.300 -0.153 0.000 1.258 521 P CA -0.568 62.296 63.100 -0.393 0.000 0.811 521 P CB 1.014 32.299 31.700 -0.692 0.000 1.063 522 L N 1.126 122.339 121.223 -0.017 0.000 2.371 522 L HA 0.317 4.659 4.340 0.004 0.000 0.272 522 L C 0.431 177.363 176.870 0.103 0.000 1.124 522 L CA -0.730 54.169 54.840 0.098 0.000 0.816 522 L CB 0.467 42.635 42.059 0.181 0.000 1.129 522 L HN 0.255 nan 8.230 nan 0.000 0.448 523 L N 4.919 126.241 121.223 0.165 0.000 2.353 523 L HA 0.490 4.832 4.340 0.004 0.000 0.270 523 L C -0.886 175.999 176.870 0.025 0.000 1.003 523 L CA 0.012 54.885 54.840 0.054 0.000 0.862 523 L CB 0.976 43.120 42.059 0.142 0.000 1.221 523 L HN 0.351 nan 8.230 nan 0.000 0.430 524 L N 4.026 125.252 121.223 0.006 0.000 2.329 524 L HA 0.601 4.943 4.340 0.004 0.000 0.279 524 L C -0.277 176.504 176.870 -0.149 0.000 1.014 524 L CA -0.580 54.248 54.840 -0.021 0.000 0.814 524 L CB 1.770 43.843 42.059 0.022 0.000 1.257 524 L HN 0.578 nan 8.230 nan 0.000 0.424 525 Q N 2.662 122.378 119.800 -0.139 0.000 2.333 525 Q HA 0.724 5.066 4.340 0.004 0.000 0.265 525 Q C -1.352 174.494 176.000 -0.256 0.000 0.989 525 Q CA -0.595 55.084 55.803 -0.207 0.000 0.842 525 Q CB 2.029 30.719 28.738 -0.079 0.000 1.262 525 Q HN 0.798 nan 8.270 nan 0.000 0.451 526 A N 4.178 126.775 122.820 -0.370 0.000 2.342 526 A HA 0.362 4.684 4.320 0.004 0.000 0.323 526 A C 0.064 177.118 177.584 -0.884 0.000 1.125 526 A CA -0.487 51.095 52.037 -0.759 0.000 0.785 526 A CB 0.752 19.531 19.000 -0.369 0.000 1.221 526 A HN 1.125 nan 8.150 nan 0.000 0.463 527 N N 0.914 118.609 118.700 -1.674 0.000 2.708 527 N HA -0.258 4.485 4.740 0.004 0.000 0.251 527 N C 1.027 176.365 175.510 -0.286 0.000 1.017 527 N CA 1.222 53.867 53.050 -0.675 0.000 0.742 527 N CB -0.605 37.741 38.487 -0.235 0.000 0.943 527 N HN 2.155 nan 8.380 nan 0.000 0.539 528 G N -1.167 107.461 108.800 -0.287 0.000 2.189 528 G HA2 -0.331 3.632 3.960 0.004 0.000 0.267 528 G HA3 -0.331 3.632 3.960 0.004 0.000 0.267 528 G C 0.210 175.051 174.900 -0.097 0.000 0.975 528 G CA 0.607 45.606 45.100 -0.168 0.000 0.644 528 G HN 0.611 nan 8.290 nan 0.000 0.537 529 N N 0.934 119.541 118.700 -0.155 0.000 2.379 529 N HA 0.310 5.052 4.740 0.004 0.000 0.260 529 N C -0.146 175.279 175.510 -0.141 0.000 1.254 529 N CA -0.368 52.624 53.050 -0.097 0.000 0.958 529 N CB 0.343 38.769 38.487 -0.102 0.000 1.208 529 N HN 0.145 nan 8.380 nan 0.000 0.532 530 D N 1.381 121.725 120.400 -0.093 0.000 2.414 530 D HA 0.123 4.765 4.640 0.004 0.000 0.242 530 D C -1.786 174.287 176.300 -0.377 0.000 1.129 530 D CA -0.554 53.299 54.000 -0.245 0.000 0.885 530 D CB 0.164 40.964 40.800 -0.000 0.000 1.198 530 D HN 0.282 nan 8.370 nan 0.000 0.437 531 P HA 0.090 nan 4.420 nan 0.000 0.270 531 P C -0.599 176.478 177.300 -0.372 0.000 1.223 531 P CA -0.080 62.630 63.100 -0.649 0.000 0.785 531 P CB 1.178 32.089 31.700 -1.316 0.000 0.923 532 E N 0.396 120.428 120.200 -0.281 0.000 2.343 532 E HA 0.472 4.824 4.350 0.004 0.000 0.270 532 E C -0.621 175.719 176.600 -0.432 0.000 0.895 532 E CA -0.996 55.209 56.400 -0.325 0.000 0.767 532 E CB 1.759 31.276 29.700 -0.304 0.000 1.248 532 E HN 0.348 nan 8.360 nan 0.000 0.440 533 L N 1.939 122.782 121.223 -0.634 0.000 2.357 533 L HA 0.525 4.867 4.340 0.004 0.000 0.273 533 L C -0.909 175.297 176.870 -1.107 0.000 1.080 533 L CA -0.319 54.164 54.840 -0.596 0.000 0.803 533 L CB 0.360 42.194 42.059 -0.375 0.000 1.174 533 L HN 0.452 nan 8.230 nan 0.000 0.443 534 F N 0.500 120.252 119.950 -0.330 0.000 2.604 534 F HA 0.268 4.798 4.527 0.004 0.000 0.316 534 F C -0.180 175.409 175.800 -0.352 0.000 1.136 534 F CA -0.606 57.075 58.000 -0.532 0.000 0.989 534 F CB 1.694 40.121 39.000 -0.954 0.000 1.258 534 F HN 0.361 nan 8.300 nan 0.000 0.451 535 Q N 3.984 123.707 119.800 -0.129 0.000 2.267 535 Q HA 0.515 4.857 4.340 0.004 0.000 0.255 535 Q C -0.633 175.459 176.000 0.153 0.000 0.923 535 Q CA -0.481 55.334 55.803 0.021 0.000 0.925 535 Q CB 1.100 29.881 28.738 0.071 0.000 1.195 535 Q HN 0.716 nan 8.270 nan 0.000 0.417 536 I N 6.508 127.201 120.570 0.205 0.000 2.556 536 I HA 0.107 4.279 4.170 0.004 0.000 0.284 536 I C -1.948 174.295 176.117 0.211 0.000 1.114 536 I CA -1.984 59.487 61.300 0.285 0.000 1.418 536 I CB 0.738 38.826 38.000 0.147 0.000 1.394 536 I HN 0.500 nan 8.210 nan 0.000 0.552 537 P HA 0.012 nan 4.420 nan 0.000 0.260 537 P C -2.055 175.309 177.300 0.106 0.000 1.185 537 P CA -0.695 62.497 63.100 0.153 0.000 0.763 537 P CB 0.157 31.931 31.700 0.124 0.000 0.776 538 P HA -0.226 nan 4.420 nan 0.000 0.216 538 P C 1.362 178.702 177.300 0.066 0.000 1.150 538 P CA 1.394 64.545 63.100 0.085 0.000 0.843 538 P CB -0.227 31.526 31.700 0.087 0.000 0.787 539 E N -0.695 119.540 120.200 0.059 0.000 2.463 539 E HA -0.142 4.210 4.350 0.004 0.000 0.201 539 E C 1.254 177.876 176.600 0.036 0.000 1.045 539 E CA 1.029 57.455 56.400 0.043 0.000 0.872 539 E CB -0.803 28.921 29.700 0.038 0.000 0.797 539 E HN 0.247 nan 8.360 nan 0.000 0.538 540 L N 0.624 121.871 121.223 0.041 0.000 2.513 540 L HA 0.106 4.448 4.340 0.004 0.000 0.222 540 L C 0.575 177.465 176.870 0.033 0.000 1.096 540 L CA 0.296 55.154 54.840 0.031 0.000 0.857 540 L CB 0.664 42.738 42.059 0.024 0.000 1.026 540 L HN -0.128 nan 8.230 nan 0.000 0.469 541 V N 1.820 121.757 119.914 0.039 0.000 2.322 541 V HA 0.161 4.283 4.120 0.004 0.000 0.258 541 V C 0.047 176.169 176.094 0.047 0.000 1.074 541 V CA -0.655 61.666 62.300 0.036 0.000 0.909 541 V CB 0.811 32.655 31.823 0.034 0.000 1.090 541 V HN -0.004 nan 8.190 nan 0.000 0.486 542 L N 5.927 127.180 121.223 0.049 0.000 2.360 542 L HA 0.435 4.777 4.340 0.004 0.000 0.276 542 L C 0.184 177.082 176.870 0.047 0.000 1.121 542 L CA 0.736 55.598 54.840 0.036 0.000 0.845 542 L CB 0.425 42.501 42.059 0.028 0.000 1.143 542 L HN 0.667 nan 8.230 nan 0.000 0.452 543 E N 3.219 123.427 120.200 0.013 0.000 2.336 543 E HA 0.626 4.978 4.350 0.004 0.000 0.267 543 E C -1.511 175.033 176.600 -0.094 0.000 0.906 543 E CA -0.989 55.418 56.400 0.011 0.000 0.781 543 E CB 2.538 32.282 29.700 0.073 0.000 1.261 543 E HN 0.342 nan 8.360 nan 0.000 0.436 544 V N 2.681 122.514 119.914 -0.136 0.000 2.443 544 V HA 0.315 4.437 4.120 0.004 0.000 0.293 544 V C -2.484 173.571 176.094 -0.065 0.000 1.021 544 V CA -2.078 60.091 62.300 -0.218 0.000 0.848 544 V CB 1.528 32.981 31.823 -0.617 0.000 0.998 544 V HN 0.530 nan 8.190 nan 0.000 0.424 545 P HA 0.256 nan 4.420 nan 0.000 0.271 545 P C -0.663 176.669 177.300 0.052 0.000 1.220 545 P CA -0.157 62.937 63.100 -0.009 0.000 0.768 545 P CB 0.414 32.108 31.700 -0.010 0.000 0.848 546 I N 4.982 125.622 120.570 0.117 0.000 2.301 546 I HA 0.285 4.458 4.170 0.004 0.000 0.292 546 I C 0.995 177.270 176.117 0.263 0.000 1.046 546 I CA -0.286 61.137 61.300 0.205 0.000 1.282 546 I CB -0.046 38.152 38.000 0.330 0.000 1.409 546 I HN 0.414 nan 8.210 nan 0.000 0.484 547 R N 5.365 125.958 120.500 0.155 0.000 2.888 547 R HA 0.520 4.862 4.340 0.004 0.000 0.266 547 R C -1.078 175.211 176.300 -0.017 0.000 1.020 547 R CA -0.689 55.516 56.100 0.174 0.000 0.963 547 R CB 2.015 32.420 30.300 0.176 0.000 1.197 547 R HN 0.519 nan 8.270 nan 0.000 0.481 548 H N 2.042 121.006 119.070 -0.177 0.000 2.457 548 H HA 0.291 4.849 4.556 0.004 0.000 0.335 548 H C -1.722 173.382 175.328 -0.373 0.000 1.115 548 H CA -2.125 53.691 56.048 -0.387 0.000 1.219 548 H CB 2.300 31.797 29.762 -0.442 0.000 1.471 548 H HN 0.353 nan 8.280 nan 0.000 0.491 549 P HA -0.093 nan 4.420 nan 0.000 0.221 549 P C 0.179 177.275 177.300 -0.341 0.000 1.145 549 P CA 1.321 63.849 63.100 -0.952 0.000 0.795 549 P CB 0.671 31.497 31.700 -1.455 0.000 0.775 550 K N -2.635 117.713 120.400 -0.087 0.000 2.502 550 K HA 0.180 4.502 4.320 0.004 0.000 0.211 550 K C -0.072 176.401 176.600 -0.211 0.000 1.259 550 K CA -0.118 56.051 56.287 -0.198 0.000 0.983 550 K CB 0.556 32.868 32.500 -0.313 0.000 1.054 550 K HN -0.027 nan 8.250 nan 0.000 0.572 551 F N 2.438 122.178 119.950 -0.351 0.000 2.309 551 F HA 0.145 4.674 4.527 0.004 0.000 0.366 551 F C 1.094 176.570 175.800 -0.540 0.000 1.104 551 F CA -1.899 55.673 58.000 -0.713 0.000 1.179 551 F CB 0.714 38.844 39.000 -1.450 0.000 1.437 551 F HN -0.003 nan 8.300 nan 0.000 0.528 552 D N 2.887 123.252 120.400 -0.059 0.000 2.311 552 D HA -0.199 4.444 4.640 0.004 0.000 0.212 552 D C 1.868 178.213 176.300 0.075 0.000 0.972 552 D CA 1.237 55.258 54.000 0.035 0.000 0.887 552 D CB 0.050 40.910 40.800 0.100 0.000 0.915 552 D HN 0.619 nan 8.370 nan 0.000 0.497 553 W N -1.025 120.368 121.300 0.156 0.000 3.003 553 W HA 0.076 4.738 4.660 0.003 0.000 0.257 553 W C 1.126 177.700 176.519 0.091 0.000 1.308 553 W CA -0.598 56.794 57.345 0.078 0.000 1.529 553 W CB -1.143 28.310 29.460 -0.012 0.000 1.115 553 W HN -0.097 nan 8.180 nan 0.000 0.659 554 F N 4.019 123.760 119.950 -0.350 0.000 2.126 554 F HA -0.223 4.306 4.527 0.004 0.000 0.299 554 F C 2.703 178.530 175.800 0.045 0.000 1.096 554 F CA 3.061 60.939 58.000 -0.203 0.000 1.255 554 F CB -0.298 38.539 39.000 -0.271 0.000 0.997 554 F HN -0.124 nan 8.300 nan 0.000 0.479 555 K N -0.563 120.006 120.400 0.282 0.000 2.280 555 K HA -0.181 4.141 4.320 0.004 0.000 0.202 555 K C 1.158 177.841 176.600 0.138 0.000 1.047 555 K CA 1.890 58.308 56.287 0.219 0.000 0.942 555 K CB -0.591 32.009 32.500 0.166 0.000 0.739 555 K HN 0.221 nan 8.250 nan 0.000 0.457 556 D N 1.104 121.585 120.400 0.136 0.000 2.363 556 D HA -0.006 4.637 4.640 0.004 0.000 0.226 556 D C 1.559 177.900 176.300 0.068 0.000 1.020 556 D CA 0.479 54.543 54.000 0.107 0.000 0.892 556 D CB 0.158 41.036 40.800 0.129 0.000 0.900 556 D HN 0.301 nan 8.370 nan 0.000 0.531 557 L N -0.175 121.062 121.223 0.024 0.000 2.465 557 L HA 0.032 4.374 4.340 0.004 0.000 0.224 557 L C 1.649 178.533 176.870 0.024 0.000 1.145 557 L CA 0.526 55.345 54.840 -0.035 0.000 0.834 557 L CB -0.216 41.707 42.059 -0.227 0.000 0.944 557 L HN 0.104 nan 8.230 nan 0.000 0.451 558 G N 0.387 109.221 108.800 0.056 0.000 2.148 558 G HA2 -0.279 3.683 3.960 0.004 0.000 0.254 558 G HA3 -0.279 3.683 3.960 0.004 0.000 0.254 558 G C 0.230 175.178 174.900 0.080 0.000 0.981 558 G CA -0.065 45.090 45.100 0.092 0.000 0.670 558 G HN 0.247 nan 8.290 nan 0.000 0.528 559 L N -0.022 121.212 121.223 0.019 0.000 2.371 559 L HA 0.681 5.023 4.340 0.004 0.000 0.272 559 L C 0.703 177.459 176.870 -0.190 0.000 1.124 559 L CA -0.183 54.602 54.840 -0.093 0.000 0.816 559 L CB 1.274 43.280 42.059 -0.088 0.000 1.129 559 L HN 0.492 nan 8.230 nan 0.000 0.448 560 K N 1.752 121.866 120.400 -0.477 0.000 2.579 560 K HA 0.507 4.829 4.320 0.004 0.000 0.284 560 K C -1.999 174.634 176.600 0.056 0.000 0.990 560 K CA -1.052 55.098 56.287 -0.228 0.000 0.880 560 K CB 2.390 34.676 32.500 -0.357 0.000 1.488 560 K HN 0.591 nan 8.250 nan 0.000 0.425 561 W N 2.153 123.468 121.300 0.024 0.000 3.118 561 W HA 0.357 5.020 4.660 0.004 0.000 0.328 561 W C -1.234 175.402 176.519 0.195 0.000 1.239 561 W CA -0.877 56.570 57.345 0.170 0.000 1.176 561 W CB 1.728 31.194 29.460 0.011 0.000 1.433 561 W HN 0.707 nan 8.180 nan 0.000 0.562 562 Y N 0.361 120.532 120.300 -0.215 0.000 2.301 562 Y HA 0.542 5.094 4.550 0.004 0.000 0.328 562 Y C 0.964 177.043 175.900 0.298 0.000 1.242 562 Y CA 0.090 58.149 58.100 -0.069 0.000 1.323 562 Y CB 0.290 38.555 38.460 -0.325 0.000 1.266 562 Y HN 0.426 nan 8.280 nan 0.000 0.527 563 G N 1.526 110.566 108.800 0.399 0.000 2.683 563 G HA2 0.047 4.009 3.960 0.004 0.000 0.213 563 G HA3 0.047 4.009 3.960 0.004 0.000 0.213 563 G C -0.381 174.869 174.900 0.583 0.000 1.142 563 G CA -0.034 45.362 45.100 0.494 0.000 0.793 563 G HN 0.537 nan 8.290 nan 0.000 0.534 564 L N 2.612 124.128 121.223 0.488 0.000 2.277 564 L HA 0.493 4.835 4.340 0.004 0.000 0.284 564 L C -2.371 174.660 176.870 0.268 0.000 1.028 564 L CA -2.699 52.334 54.840 0.321 0.000 0.835 564 L CB 1.640 43.808 42.059 0.182 0.000 1.215 564 L HN -0.189 nan 8.230 nan 0.000 0.425 565 P HA 0.330 nan 4.420 nan 0.000 0.292 565 P C -1.293 175.913 177.300 -0.157 0.000 1.326 565 P CA -0.356 62.638 63.100 -0.178 0.000 0.787 565 P CB 1.474 32.645 31.700 -0.880 0.000 0.903 566 A N 4.558 127.277 122.820 -0.169 0.000 2.893 566 A HA 0.348 4.670 4.320 0.004 0.000 0.333 566 A C -0.071 177.253 177.584 -0.433 0.000 1.152 566 A CA -0.632 51.233 52.037 -0.286 0.000 0.782 566 A CB 0.331 19.180 19.000 -0.251 0.000 1.108 566 A HN 0.302 nan 8.150 nan 0.000 0.469 567 V N 2.304 121.832 119.914 -0.643 0.000 2.584 567 V HA 0.079 4.201 4.120 0.004 0.000 0.303 567 V C 1.327 176.973 176.094 -0.747 0.000 1.035 567 V CA 1.669 63.543 62.300 -0.710 0.000 1.172 567 V CB 0.843 32.115 31.823 -0.918 0.000 0.896 567 V HN 1.077 nan 8.190 nan 0.000 0.486 568 S N 1.352 116.807 115.700 -0.408 0.000 2.900 568 S HA 0.093 4.566 4.470 0.004 0.000 0.253 568 S C 0.677 175.197 174.600 -0.134 0.000 1.029 568 S CA -0.059 57.984 58.200 -0.261 0.000 1.096 568 S CB -0.088 62.995 63.200 -0.196 0.000 1.067 568 S HN 0.836 nan 8.310 nan 0.000 0.610 569 N N 0.914 119.538 118.700 -0.128 0.000 2.187 569 N HA 0.319 5.062 4.740 0.004 0.000 0.212 569 N C 0.091 175.608 175.510 0.012 0.000 1.152 569 N CA -0.343 52.667 53.050 -0.067 0.000 0.872 569 N CB -0.264 38.160 38.487 -0.105 0.000 1.025 569 N HN 0.370 nan 8.380 nan 0.000 0.514 570 M N 0.365 120.008 119.600 0.072 0.000 2.245 570 M HA 0.328 4.811 4.480 0.004 0.000 0.292 570 M C -0.400 176.039 176.300 0.232 0.000 1.176 570 M CA -0.764 54.657 55.300 0.201 0.000 1.035 570 M CB 1.500 34.282 32.600 0.303 0.000 1.440 570 M HN 0.058 nan 8.290 nan 0.000 0.494 571 L N 2.001 123.374 121.223 0.249 0.000 2.333 571 L HA 0.500 4.842 4.340 0.004 0.000 0.280 571 L C -1.486 175.524 176.870 0.233 0.000 1.004 571 L CA -0.954 54.011 54.840 0.208 0.000 0.820 571 L CB 1.389 43.515 42.059 0.112 0.000 1.247 571 L HN 0.534 nan 8.230 nan 0.000 0.416 572 L N 5.088 126.449 121.223 0.230 0.000 2.255 572 L HA 0.406 4.748 4.340 0.004 0.000 0.289 572 L C -0.302 176.608 176.870 0.065 0.000 1.046 572 L CA 0.248 55.123 54.840 0.059 0.000 0.816 572 L CB 1.100 43.209 42.059 0.083 0.000 1.197 572 L HN 0.696 nan 8.230 nan 0.000 0.427 573 E N 5.989 126.141 120.200 -0.080 0.000 2.134 573 E HA 0.505 4.857 4.350 0.004 0.000 0.278 573 E C -1.368 175.156 176.600 -0.127 0.000 0.959 573 E CA -0.446 55.914 56.400 -0.066 0.000 0.783 573 E CB 0.818 30.471 29.700 -0.079 0.000 1.095 573 E HN 0.713 nan 8.360 nan 0.000 0.399 574 I N 3.751 124.253 120.570 -0.114 0.000 2.478 574 I HA 0.316 4.488 4.170 0.004 0.000 0.287 574 I C 0.679 176.555 176.117 -0.402 0.000 1.042 574 I CA -0.761 60.340 61.300 -0.331 0.000 1.067 574 I CB 2.036 39.823 38.000 -0.356 0.000 1.233 574 I HN 0.881 nan 8.210 nan 0.000 0.431 575 G N 4.135 112.660 108.800 -0.458 0.000 2.321 575 G HA2 -0.131 3.831 3.960 0.004 0.000 0.287 575 G HA3 -0.131 3.831 3.960 0.004 0.000 0.287 575 G C 1.043 175.991 174.900 0.079 0.000 1.018 575 G CA 0.781 45.830 45.100 -0.085 0.000 0.855 575 G HN 1.578 nan 8.290 nan 0.000 0.507 576 G N -1.814 106.981 108.800 -0.007 0.000 2.284 576 G HA2 -0.264 3.698 3.960 0.004 0.000 0.247 576 G HA3 -0.264 3.698 3.960 0.004 0.000 0.247 576 G C 0.620 175.471 174.900 -0.081 0.000 1.012 576 G CA 0.520 45.620 45.100 -0.002 0.000 0.618 576 G HN 1.328 nan 8.290 nan 0.000 0.521 577 L N 0.964 122.088 121.223 -0.165 0.000 2.439 577 L HA 0.471 4.813 4.340 0.004 0.000 0.269 577 L C 0.443 177.090 176.870 -0.371 0.000 1.179 577 L CA -0.009 54.622 54.840 -0.349 0.000 0.828 577 L CB 0.673 42.408 42.059 -0.539 0.000 1.106 577 L HN 0.219 nan 8.230 nan 0.000 0.467 578 E N 2.632 122.554 120.200 -0.464 0.000 2.155 578 E HA 0.333 4.685 4.350 0.004 0.000 0.264 578 E C -1.438 174.874 176.600 -0.480 0.000 0.886 578 E CA -0.357 55.843 56.400 -0.334 0.000 0.752 578 E CB 1.392 30.988 29.700 -0.174 0.000 1.133 578 E HN 0.275 nan 8.360 nan 0.000 0.414 579 F N 2.050 121.968 119.950 -0.053 0.000 2.293 579 F HA 0.086 4.615 4.527 0.004 0.000 0.370 579 F C 1.572 177.399 175.800 0.045 0.000 1.090 579 F CA -0.440 57.550 58.000 -0.017 0.000 1.133 579 F CB 1.081 40.057 39.000 -0.039 0.000 1.360 579 F HN 0.424 nan 8.300 nan 0.000 0.489 580 S N 1.408 117.206 115.700 0.163 0.000 2.453 580 S HA 0.167 4.640 4.470 0.004 0.000 0.231 580 S C 0.865 175.579 174.600 0.190 0.000 1.005 580 S CA 0.318 58.606 58.200 0.146 0.000 0.949 580 S CB 0.051 63.309 63.200 0.096 0.000 0.774 580 S HN 0.478 nan 8.310 nan 0.000 0.510 581 A N 0.944 123.926 122.820 0.270 0.000 2.323 581 A HA 0.597 4.919 4.320 0.004 0.000 0.305 581 A C 0.012 177.822 177.584 0.376 0.000 1.275 581 A CA -0.634 51.589 52.037 0.310 0.000 0.804 581 A CB 0.270 19.469 19.000 0.333 0.000 1.152 581 A HN 0.991 nan 8.150 nan 0.000 0.487 582 C N 0.808 120.282 119.300 0.290 0.000 3.236 582 C HA 0.437 4.900 4.460 0.004 0.000 0.208 582 C C -2.585 172.544 174.990 0.232 0.000 1.879 582 C CA -1.831 57.334 59.018 0.246 0.000 1.262 582 C CB -0.457 27.456 27.740 0.289 0.000 2.186 582 C HN 0.588 nan 8.230 nan 0.000 0.552 583 P HA 0.219 nan 4.420 nan 0.000 0.264 583 P C -0.580 176.775 177.300 0.093 0.000 1.183 583 P CA 1.184 64.269 63.100 -0.026 0.000 0.763 583 P CB 0.364 32.026 31.700 -0.063 0.000 0.807 584 F N -0.259 119.644 119.950 -0.078 0.000 2.613 584 F HA 0.772 5.301 4.527 0.004 0.000 0.314 584 F C -0.759 174.965 175.800 -0.126 0.000 1.075 584 F CA -1.201 56.756 58.000 -0.072 0.000 0.945 584 F CB 1.596 40.416 39.000 -0.301 0.000 1.310 584 F HN 0.411 nan 8.300 nan 0.000 0.467 585 S N 0.114 115.913 115.700 0.164 0.000 2.556 585 S HA 0.938 5.411 4.470 0.004 0.000 0.271 585 S C -0.736 173.840 174.600 -0.039 0.000 1.135 585 S CA -0.182 58.041 58.200 0.038 0.000 0.858 585 S CB 1.482 64.764 63.200 0.136 0.000 1.114 585 S HN 1.488 nan 8.310 nan 0.000 0.468 586 G N 0.003 108.733 108.800 -0.118 0.000 3.324 586 G HA2 0.743 4.705 3.960 0.004 0.000 0.188 586 G HA3 0.743 4.705 3.960 0.004 0.000 0.188 586 G C -1.497 173.425 174.900 0.036 0.000 1.384 586 G CA -0.214 44.746 45.100 -0.234 0.000 0.841 586 G HN 1.211 nan 8.290 nan 0.000 0.758 587 W N -1.533 119.779 121.300 0.020 0.000 3.137 587 W HA 0.785 5.447 4.660 0.004 0.000 0.324 587 W C -1.638 174.891 176.519 0.017 0.000 1.253 587 W CA -2.193 55.183 57.345 0.051 0.000 1.183 587 W CB 0.337 29.869 29.460 0.120 0.000 1.424 587 W HN 0.451 nan 8.180 nan 0.000 0.566 588 Y N 2.519 123.019 120.300 0.334 0.000 2.326 588 Y HA 0.333 4.885 4.550 0.004 0.000 0.333 588 Y C 0.876 176.847 175.900 0.117 0.000 1.240 588 Y CA -0.556 57.619 58.100 0.124 0.000 1.365 588 Y CB 1.229 39.665 38.460 -0.040 0.000 1.289 588 Y HN 0.441 nan 8.280 nan 0.000 0.548 589 M N 1.870 121.616 119.600 0.242 0.000 2.268 589 M HA 0.359 4.841 4.480 0.004 0.000 0.344 589 M C 1.052 177.352 176.300 0.000 0.000 1.106 589 M CA -0.128 55.246 55.300 0.123 0.000 1.010 589 M CB 1.402 34.052 32.600 0.084 0.000 1.649 589 M HN 0.867 nan 8.290 nan 0.000 0.443 590 G N 1.510 110.267 108.800 -0.071 0.000 2.556 590 G HA2 -0.318 3.644 3.960 0.004 0.000 0.220 590 G HA3 -0.318 3.644 3.960 0.004 0.000 0.220 590 G C 1.139 175.889 174.900 -0.250 0.000 1.156 590 G CA 1.854 46.831 45.100 -0.204 0.000 0.766 590 G HN 0.890 nan 8.290 nan 0.000 0.583 591 T N -0.744 113.700 114.554 -0.182 0.000 2.897 591 T HA -0.053 4.299 4.350 0.004 0.000 0.271 591 T C 1.929 176.480 174.700 -0.248 0.000 1.084 591 T CA 1.671 63.625 62.100 -0.242 0.000 1.123 591 T CB -0.294 68.398 68.868 -0.293 0.000 0.865 591 T HN 0.560 nan 8.240 nan 0.000 0.496 592 E N 0.927 121.006 120.200 -0.201 0.000 2.077 592 E HA -0.031 4.321 4.350 0.004 0.000 0.193 592 E C 2.087 178.460 176.600 -0.378 0.000 0.989 592 E CA 1.348 57.650 56.400 -0.164 0.000 0.800 592 E CB -0.283 29.461 29.700 0.074 0.000 0.746 592 E HN 0.608 nan 8.360 nan 0.000 0.452 593 I N 0.248 120.426 120.570 -0.654 0.000 2.364 593 I HA -0.031 4.141 4.170 0.004 0.000 0.241 593 I C 2.598 178.122 176.117 -0.989 0.000 1.082 593 I CA 0.897 61.510 61.300 -1.145 0.000 1.401 593 I CB -0.521 36.602 38.000 -1.461 0.000 1.126 593 I HN 0.086 nan 8.210 nan 0.000 0.429 594 G N 0.553 108.980 108.800 -0.621 0.000 2.443 594 G HA2 -0.095 3.867 3.960 0.004 0.000 0.219 594 G HA3 -0.095 3.867 3.960 0.004 0.000 0.219 594 G C 1.564 176.378 174.900 -0.144 0.000 1.131 594 G CA 0.878 45.806 45.100 -0.286 0.000 0.775 594 G HN 0.229 nan 8.290 nan 0.000 0.547 595 V N -0.075 119.716 119.914 -0.205 0.000 2.627 595 V HA 0.107 4.229 4.120 0.004 0.000 0.239 595 V C 2.707 178.733 176.094 -0.113 0.000 1.077 595 V CA 0.754 62.972 62.300 -0.137 0.000 1.103 595 V CB -0.147 31.570 31.823 -0.177 0.000 0.802 595 V HN 0.102 nan 8.190 nan 0.000 0.482 596 R N 0.719 121.123 120.500 -0.161 0.000 2.048 596 R HA -0.002 4.341 4.340 0.004 0.000 0.224 596 R C 1.954 178.211 176.300 -0.072 0.000 1.163 596 R CA 1.435 57.468 56.100 -0.112 0.000 0.956 596 R CB -1.137 29.090 30.300 -0.123 0.000 0.849 596 R HN 0.445 nan 8.270 nan 0.000 0.435 597 D N 0.263 120.547 120.400 -0.193 0.000 2.149 597 D HA -0.154 4.488 4.640 0.004 0.000 0.198 597 D C 2.000 178.366 176.300 0.110 0.000 0.990 597 D CA 1.318 55.232 54.000 -0.143 0.000 0.839 597 D CB -0.236 40.159 40.800 -0.675 0.000 0.948 597 D HN 0.384 nan 8.370 nan 0.000 0.460 598 Y N -0.578 119.663 120.300 -0.099 0.000 2.389 598 Y HA 0.010 4.562 4.550 0.004 0.000 0.292 598 Y C 2.208 178.161 175.900 0.089 0.000 1.117 598 Y CA 0.136 58.251 58.100 0.025 0.000 1.195 598 Y CB 0.396 38.835 38.460 -0.035 0.000 1.076 598 Y HN 0.010 nan 8.280 nan 0.000 0.548 599 C N -0.712 118.703 119.300 0.192 0.000 3.070 599 C HA 0.160 4.622 4.460 0.004 0.000 0.280 599 C C 0.317 175.352 174.990 0.075 0.000 1.264 599 C CA -0.725 58.367 59.018 0.124 0.000 1.690 599 C CB -0.765 27.022 27.740 0.078 0.000 2.049 599 C HN 0.243 nan 8.230 nan 0.000 0.636 600 D N 1.470 121.908 120.400 0.064 0.000 2.449 600 D HA 0.001 4.643 4.640 0.004 0.000 0.236 600 D C 0.782 177.119 176.300 0.061 0.000 1.149 600 D CA 0.550 54.574 54.000 0.040 0.000 0.878 600 D CB 0.350 41.171 40.800 0.035 0.000 1.198 600 D HN 0.387 nan 8.370 nan 0.000 0.446 601 N N -0.431 118.295 118.700 0.042 0.000 2.459 601 N HA -0.077 4.665 4.740 0.004 0.000 0.181 601 N C 0.501 176.038 175.510 0.045 0.000 1.046 601 N CA 0.312 53.391 53.050 0.048 0.000 0.904 601 N CB 0.248 38.758 38.487 0.037 0.000 0.964 601 N HN 0.103 nan 8.380 nan 0.000 0.444 602 S N -0.093 115.633 115.700 0.042 0.000 2.582 602 S HA 0.271 4.743 4.470 0.004 0.000 0.234 602 S C 0.597 175.223 174.600 0.043 0.000 0.961 602 S CA -0.232 57.990 58.200 0.036 0.000 0.953 602 S CB 0.389 63.609 63.200 0.033 0.000 0.800 602 S HN 0.194 nan 8.310 nan 0.000 0.471 603 R N -0.110 120.430 120.500 0.066 0.000 2.792 603 R HA 0.380 4.722 4.340 0.004 0.000 0.100 603 R C 0.504 176.839 176.300 0.057 0.000 0.904 603 R CA -0.512 55.646 56.100 0.097 0.000 0.707 603 R CB -0.890 29.531 30.300 0.201 0.000 0.663 603 R HN 0.172 nan 8.270 nan 0.000 0.354 604 Y N 1.815 122.225 120.300 0.182 0.000 2.509 604 Y HA 0.050 4.602 4.550 0.004 0.000 0.293 604 Y C 0.579 176.545 175.900 0.110 0.000 1.133 604 Y CA 0.840 59.038 58.100 0.165 0.000 1.283 604 Y CB -0.290 38.320 38.460 0.249 0.000 1.001 604 Y HN 0.514 nan 8.280 nan 0.000 0.555 605 N N 1.320 120.154 118.700 0.224 0.000 2.666 605 N HA -0.225 4.518 4.740 0.004 0.000 0.274 605 N C 0.529 176.127 175.510 0.148 0.000 1.043 605 N CA 0.351 53.493 53.050 0.153 0.000 0.782 605 N CB -0.873 37.674 38.487 0.100 0.000 0.912 605 N HN 0.633 nan 8.380 nan 0.000 0.556 606 I N -1.991 118.674 120.570 0.159 0.000 3.883 606 I HA 0.062 4.235 4.170 0.004 0.000 0.326 606 I C 1.603 177.797 176.117 0.128 0.000 1.283 606 I CA -0.372 60.996 61.300 0.113 0.000 1.161 606 I CB 0.009 38.036 38.000 0.045 0.000 1.012 606 I HN 0.218 nan 8.210 nan 0.000 0.421 607 L N 1.134 122.452 121.223 0.159 0.000 2.013 607 L HA -0.194 4.148 4.340 0.004 0.000 0.212 607 L C 2.688 179.731 176.870 0.289 0.000 1.073 607 L CA 1.812 56.776 54.840 0.207 0.000 0.753 607 L CB -0.594 41.561 42.059 0.160 0.000 0.890 607 L HN 0.372 nan 8.230 nan 0.000 0.432 608 E N -0.196 120.160 120.200 0.259 0.000 2.023 608 E HA -0.310 4.043 4.350 0.004 0.000 0.196 608 E C 2.104 178.740 176.600 0.061 0.000 1.003 608 E CA 1.732 58.243 56.400 0.185 0.000 0.809 608 E CB -0.095 29.670 29.700 0.107 0.000 0.755 608 E HN 0.450 nan 8.360 nan 0.000 0.449 609 E N 0.358 120.579 120.200 0.034 0.000 2.070 609 E HA -0.202 4.150 4.350 0.004 0.000 0.197 609 E C 2.146 178.720 176.600 -0.043 0.000 1.004 609 E CA 1.438 57.821 56.400 -0.029 0.000 0.805 609 E CB 0.102 29.787 29.700 -0.026 0.000 0.744 609 E HN 0.043 nan 8.360 nan 0.000 0.451 610 V N 1.179 121.118 119.914 0.041 0.000 2.343 610 V HA -0.291 3.831 4.120 0.004 0.000 0.247 610 V C 2.453 178.597 176.094 0.083 0.000 1.051 610 V CA 1.799 64.169 62.300 0.116 0.000 1.036 610 V CB -0.853 31.105 31.823 0.226 0.000 0.654 610 V HN 0.466 nan 8.190 nan 0.000 0.451 611 A N -0.139 122.752 122.820 0.119 0.000 1.883 611 A HA -0.259 4.063 4.320 0.004 0.000 0.217 611 A C 2.289 179.811 177.584 -0.103 0.000 1.186 611 A CA 2.105 54.203 52.037 0.102 0.000 0.624 611 A CB -0.464 18.662 19.000 0.209 0.000 0.822 611 A HN 0.549 nan 8.150 nan 0.000 0.444 612 K N -0.216 120.081 120.400 -0.172 0.000 2.001 612 K HA -0.175 4.147 4.320 0.004 0.000 0.214 612 K C 1.968 178.356 176.600 -0.354 0.000 1.050 612 K CA 1.574 57.713 56.287 -0.246 0.000 0.934 612 K CB -0.265 32.103 32.500 -0.220 0.000 0.718 612 K HN 0.271 nan 8.250 nan 0.000 0.443 613 K N 0.536 120.625 120.400 -0.517 0.000 2.218 613 K HA -0.129 4.193 4.320 0.004 0.000 0.205 613 K C 1.929 177.928 176.600 -1.002 0.000 1.046 613 K CA 1.450 57.146 56.287 -0.986 0.000 0.933 613 K CB -0.188 31.285 32.500 -1.712 0.000 0.728 613 K HN 0.342 nan 8.250 nan 0.000 0.454 614 M N 0.272 119.532 119.600 -0.566 0.000 2.509 614 M HA -0.004 4.479 4.480 0.004 0.000 0.250 614 M C -0.154 176.025 176.300 -0.201 0.000 1.132 614 M CA 0.147 55.259 55.300 -0.313 0.000 1.080 614 M CB -0.059 32.505 32.600 -0.061 0.000 1.408 614 M HN 0.118 nan 8.290 nan 0.000 0.484 615 D N 2.681 122.947 120.400 -0.224 0.000 3.508 615 D HA -0.165 4.477 4.640 0.004 0.000 0.232 615 D C -1.382 174.863 176.300 -0.092 0.000 1.131 615 D CA 0.564 54.464 54.000 -0.167 0.000 1.040 615 D CB -0.390 40.314 40.800 -0.161 0.000 0.879 615 D HN 0.268 nan 8.370 nan 0.000 0.407 616 L N 1.817 122.991 121.223 -0.082 0.000 2.313 616 L HA 0.374 4.716 4.340 0.004 0.000 0.268 616 L C 0.812 177.632 176.870 -0.084 0.000 1.010 616 L CA -1.024 53.809 54.840 -0.011 0.000 0.814 616 L CB 1.150 43.275 42.059 0.110 0.000 1.304 616 L HN 0.088 nan 8.230 nan 0.000 0.441 617 D N 1.638 122.022 120.400 -0.027 0.000 2.383 617 D HA 0.139 4.781 4.640 0.004 0.000 0.245 617 D C 0.363 176.560 176.300 -0.171 0.000 1.263 617 D CA 0.240 54.200 54.000 -0.068 0.000 0.936 617 D CB 0.767 41.571 40.800 0.007 0.000 1.053 617 D HN 0.381 nan 8.370 nan 0.000 0.507 618 M N 2.589 121.929 119.600 -0.434 0.000 2.505 618 M HA 0.123 4.606 4.480 0.004 0.000 0.230 618 M C 1.718 177.752 176.300 -0.443 0.000 1.153 618 M CA -0.073 54.658 55.300 -0.949 0.000 0.997 618 M CB 0.480 32.373 32.600 -1.179 0.000 1.606 618 M HN 0.156 nan 8.290 nan 0.000 0.481 619 R N 1.818 122.202 120.500 -0.194 0.000 2.073 619 R HA -0.025 4.318 4.340 0.004 0.000 0.229 619 R C 0.403 176.713 176.300 0.018 0.000 1.120 619 R CA 0.949 57.002 56.100 -0.077 0.000 0.967 619 R CB -0.018 30.252 30.300 -0.051 0.000 0.862 619 R HN 0.323 nan 8.270 nan 0.000 0.436 620 K N 0.155 120.604 120.400 0.082 0.000 2.507 620 K HA 0.224 4.547 4.320 0.004 0.000 0.252 620 K C 0.373 177.126 176.600 0.254 0.000 0.943 620 K CA -0.334 56.038 56.287 0.141 0.000 0.808 620 K CB 1.948 34.501 32.500 0.087 0.000 1.142 620 K HN -0.113 nan 8.250 nan 0.000 0.426 621 T N -0.778 113.937 114.554 0.270 0.000 2.751 621 T HA -0.304 4.048 4.350 0.004 0.000 0.268 621 T C 1.806 176.573 174.700 0.112 0.000 1.045 621 T CA 2.053 64.276 62.100 0.205 0.000 1.142 621 T CB -0.661 68.257 68.868 0.083 0.000 0.851 621 T HN 0.695 nan 8.240 nan 0.000 0.474 622 S N 1.701 117.462 115.700 0.102 0.000 2.584 622 S HA -0.036 4.436 4.470 0.004 0.000 0.240 622 S C 1.957 176.608 174.600 0.084 0.000 0.975 622 S CA 0.763 59.004 58.200 0.069 0.000 0.949 622 S CB -0.867 62.367 63.200 0.056 0.000 0.761 622 S HN 0.829 nan 8.310 nan 0.000 0.536 623 S N 1.178 116.964 115.700 0.142 0.000 2.524 623 S HA 0.294 4.766 4.470 0.004 0.000 0.216 623 S C 0.917 175.600 174.600 0.137 0.000 0.987 623 S CA 0.064 58.354 58.200 0.150 0.000 0.909 623 S CB -0.849 62.473 63.200 0.204 0.000 0.781 623 S HN 0.646 nan 8.310 nan 0.000 0.521 624 L N 1.125 122.397 121.223 0.082 0.000 3.865 624 L HA -0.171 4.171 4.340 0.004 0.000 0.408 624 L C 1.622 178.497 176.870 0.007 0.000 1.209 624 L CA 0.676 55.504 54.840 -0.019 0.000 0.940 624 L CB -2.554 39.508 42.059 0.005 0.000 1.971 624 L HN 0.731 nan 8.230 nan 0.000 0.899 625 W N 0.194 121.514 121.300 0.032 0.000 2.358 625 W HA -0.158 4.505 4.660 0.004 0.000 0.303 625 W C 1.767 178.314 176.519 0.048 0.000 1.208 625 W CA 1.426 58.794 57.345 0.038 0.000 1.274 625 W CB -0.794 28.680 29.460 0.023 0.000 1.138 625 W HN 0.252 nan 8.180 nan 0.000 0.515 626 K N 1.051 120.922 120.400 -0.881 0.000 2.032 626 K HA -0.198 4.124 4.320 0.004 0.000 0.209 626 K C 1.518 177.967 176.600 -0.251 0.000 1.048 626 K CA 2.531 58.359 56.287 -0.764 0.000 0.927 626 K CB -0.439 31.462 32.500 -0.999 0.000 0.712 626 K HN 0.063 nan 8.250 nan 0.000 0.441 627 D N 0.511 120.789 120.400 -0.204 0.000 2.144 627 D HA -0.150 4.492 4.640 0.004 0.000 0.199 627 D C 1.929 178.238 176.300 0.015 0.000 0.984 627 D CA 1.058 55.012 54.000 -0.077 0.000 0.834 627 D CB -0.027 40.735 40.800 -0.063 0.000 0.955 627 D HN 0.222 nan 8.370 nan 0.000 0.465 628 Q N -0.228 119.610 119.800 0.064 0.000 2.123 628 Q HA 0.009 4.352 4.340 0.004 0.000 0.199 628 Q C 2.181 178.292 176.000 0.185 0.000 0.966 628 Q CA 1.093 56.976 55.803 0.133 0.000 0.845 628 Q CB -0.036 28.801 28.738 0.165 0.000 0.907 628 Q HN 0.308 nan 8.270 nan 0.000 0.439 629 A N 0.652 123.592 122.820 0.200 0.000 1.898 629 A HA -0.162 4.160 4.320 0.004 0.000 0.216 629 A C 1.984 179.700 177.584 0.220 0.000 1.181 629 A CA 0.897 53.088 52.037 0.257 0.000 0.620 629 A CB -0.599 18.568 19.000 0.279 0.000 0.819 629 A HN 0.352 nan 8.150 nan 0.000 0.442 630 L N 0.208 121.508 121.223 0.128 0.000 2.013 630 L HA -0.166 4.176 4.340 0.004 0.000 0.212 630 L C 2.420 179.350 176.870 0.100 0.000 1.073 630 L CA 2.129 57.023 54.840 0.091 0.000 0.753 630 L CB -0.628 41.438 42.059 0.012 0.000 0.890 630 L HN 0.176 nan 8.230 nan 0.000 0.432 631 V N -0.238 119.735 119.914 0.099 0.000 2.332 631 V HA -0.270 3.852 4.120 0.004 0.000 0.248 631 V C 2.655 178.824 176.094 0.126 0.000 1.055 631 V CA 1.891 64.249 62.300 0.098 0.000 1.038 631 V CB -0.765 31.118 31.823 0.100 0.000 0.651 631 V HN 0.468 nan 8.190 nan 0.000 0.450 632 E N -0.038 120.292 120.200 0.216 0.000 2.077 632 E HA -0.150 4.202 4.350 0.004 0.000 0.193 632 E C 2.139 178.877 176.600 0.230 0.000 0.989 632 E CA 1.314 57.898 56.400 0.305 0.000 0.800 632 E CB -0.324 29.696 29.700 0.534 0.000 0.746 632 E HN 0.596 nan 8.360 nan 0.000 0.452 633 I N 1.542 122.280 120.570 0.280 0.000 2.315 633 I HA -0.241 3.931 4.170 0.004 0.000 0.248 633 I C 2.002 178.165 176.117 0.077 0.000 1.117 633 I CA 0.809 62.274 61.300 0.276 0.000 1.404 633 I CB -0.289 37.936 38.000 0.375 0.000 1.071 633 I HN 0.054 nan 8.210 nan 0.000 0.419 634 N N 0.862 119.587 118.700 0.041 0.000 2.331 634 N HA -0.049 4.693 4.740 0.004 0.000 0.180 634 N C 1.956 177.424 175.510 -0.070 0.000 1.019 634 N CA 1.164 54.195 53.050 -0.032 0.000 0.881 634 N CB 0.081 38.554 38.487 -0.024 0.000 0.972 634 N HN 0.382 nan 8.380 nan 0.000 0.435 635 I N 1.127 121.639 120.570 -0.095 0.000 2.315 635 I HA -0.183 3.990 4.170 0.004 0.000 0.248 635 I C 2.346 178.295 176.117 -0.280 0.000 1.117 635 I CA 0.535 61.724 61.300 -0.185 0.000 1.404 635 I CB -0.161 37.684 38.000 -0.259 0.000 1.071 635 I HN 0.042 nan 8.210 nan 0.000 0.419 636 A N 0.321 122.913 122.820 -0.380 0.000 1.898 636 A HA -0.128 4.194 4.320 0.004 0.000 0.216 636 A C 2.413 179.898 177.584 -0.165 0.000 1.181 636 A CA 1.395 53.157 52.037 -0.459 0.000 0.620 636 A CB -0.840 17.567 19.000 -0.988 0.000 0.819 636 A HN 0.215 nan 8.150 nan 0.000 0.442 637 V N 0.094 119.942 119.914 -0.110 0.000 2.261 637 V HA -0.261 3.862 4.120 0.004 0.000 0.246 637 V C 2.590 178.649 176.094 -0.060 0.000 1.047 637 V CA 2.055 64.319 62.300 -0.060 0.000 1.015 637 V CB -0.739 30.965 31.823 -0.197 0.000 0.642 637 V HN 0.573 nan 8.190 nan 0.000 0.446 638 L N -1.363 119.807 121.223 -0.088 0.000 2.083 638 L HA -0.227 4.115 4.340 0.004 0.000 0.209 638 L C 2.469 179.366 176.870 0.045 0.000 1.083 638 L CA 1.995 56.807 54.840 -0.046 0.000 0.752 638 L CB -0.658 41.379 42.059 -0.037 0.000 0.899 638 L HN 0.438 nan 8.230 nan 0.000 0.433 639 Y N 0.193 120.431 120.300 -0.103 0.000 2.242 639 Y HA -0.216 4.337 4.550 0.004 0.000 0.291 639 Y C 2.706 178.587 175.900 -0.032 0.000 1.137 639 Y CA 1.571 59.611 58.100 -0.100 0.000 1.181 639 Y CB -0.154 38.183 38.460 -0.206 0.000 0.989 639 Y HN 0.063 nan 8.280 nan 0.000 0.527 640 S N -0.001 115.665 115.700 -0.056 0.000 2.368 640 S HA -0.134 4.338 4.470 0.004 0.000 0.224 640 S C 1.744 176.319 174.600 -0.042 0.000 1.029 640 S CA 1.339 59.483 58.200 -0.094 0.000 0.988 640 S CB -0.639 62.604 63.200 0.072 0.000 0.838 640 S HN 0.410 nan 8.310 nan 0.000 0.462 641 F N 1.974 121.851 119.950 -0.122 0.000 2.146 641 F HA -0.057 4.473 4.527 0.004 0.000 0.298 641 F C 2.650 178.384 175.800 -0.110 0.000 1.096 641 F CA 0.987 58.940 58.000 -0.079 0.000 1.275 641 F CB -0.734 38.244 39.000 -0.036 0.000 1.008 641 F HN 0.183 nan 8.300 nan 0.000 0.480 642 Q N -0.588 119.245 119.800 0.054 0.000 2.084 642 Q HA -0.165 4.177 4.340 0.004 0.000 0.202 642 Q C 2.360 178.284 176.000 -0.126 0.000 0.978 642 Q CA 1.902 57.683 55.803 -0.037 0.000 0.844 642 Q CB -0.343 28.372 28.738 -0.040 0.000 0.898 642 Q HN 0.250 nan 8.270 nan 0.000 0.426 643 S N 0.915 116.463 115.700 -0.254 0.000 2.382 643 S HA -0.119 4.353 4.470 0.004 0.000 0.228 643 S C 0.908 175.400 174.600 -0.180 0.000 1.027 643 S CA 1.261 59.292 58.200 -0.283 0.000 0.991 643 S CB -0.084 62.831 63.200 -0.476 0.000 0.823 643 S HN 0.335 nan 8.310 nan 0.000 0.469 644 D N 0.712 121.012 120.400 -0.167 0.000 2.340 644 D HA 0.137 4.780 4.640 0.004 0.000 0.220 644 D C -0.089 176.144 176.300 -0.111 0.000 1.039 644 D CA 0.132 54.047 54.000 -0.142 0.000 0.866 644 D CB -0.082 40.609 40.800 -0.182 0.000 0.913 644 D HN 0.298 nan 8.370 nan 0.000 0.523 645 K N -0.342 120.003 120.400 -0.091 0.000 3.244 645 K HA -0.132 4.190 4.320 0.004 0.000 0.270 645 K C -0.973 175.595 176.600 -0.054 0.000 1.016 645 K CA 0.081 56.329 56.287 -0.065 0.000 0.754 645 K CB -1.675 30.788 32.500 -0.063 0.000 1.326 645 K HN 0.008 nan 8.250 nan 0.000 0.465 646 V N 1.267 121.164 119.914 -0.029 0.000 2.409 646 V HA 0.141 4.263 4.120 0.004 0.000 0.291 646 V C 0.724 176.894 176.094 0.128 0.000 1.020 646 V CA -0.747 61.563 62.300 0.016 0.000 0.848 646 V CB 1.948 33.709 31.823 -0.104 0.000 0.990 646 V HN 0.327 nan 8.190 nan 0.000 0.430 647 T N 6.471 121.056 114.554 0.052 0.000 2.923 647 T HA 0.346 4.698 4.350 0.004 0.000 0.304 647 T C -0.220 174.542 174.700 0.103 0.000 1.044 647 T CA 1.040 63.105 62.100 -0.059 0.000 1.141 647 T CB 0.043 68.732 68.868 -0.299 0.000 1.023 647 T HN 0.596 nan 8.240 nan 0.000 0.533 648 I N 2.127 122.701 120.570 0.008 0.000 2.897 648 I HA 0.593 4.765 4.170 0.004 0.000 0.299 648 I C -1.729 174.416 176.117 0.047 0.000 1.527 648 I CA -0.921 60.435 61.300 0.092 0.000 0.979 648 I CB 1.861 39.864 38.000 0.005 0.000 1.360 648 I HN 0.464 nan 8.210 nan 0.000 0.495 649 V N 4.824 124.817 119.914 0.132 0.000 2.760 649 V HA 0.485 4.607 4.120 0.004 0.000 0.309 649 V C -1.208 174.936 176.094 0.084 0.000 1.077 649 V CA -0.263 62.111 62.300 0.123 0.000 0.910 649 V CB 2.229 34.199 31.823 0.245 0.000 1.008 649 V HN 0.882 nan 8.190 nan 0.000 0.424 650 D N 4.032 124.460 120.400 0.046 0.000 2.358 650 D HA 0.182 4.824 4.640 0.004 0.000 0.244 650 D C 1.252 177.557 176.300 0.008 0.000 1.163 650 D CA 0.210 54.222 54.000 0.020 0.000 0.945 650 D CB 0.476 41.261 40.800 -0.025 0.000 1.152 650 D HN 0.751 nan 8.370 nan 0.000 0.451 651 H N -0.098 118.899 119.070 -0.121 0.000 2.491 651 H HA -0.115 4.443 4.556 0.004 0.000 0.290 651 H C 0.966 176.203 175.328 -0.151 0.000 1.050 651 H CA 1.136 57.088 56.048 -0.161 0.000 1.309 651 H CB -0.497 29.120 29.762 -0.243 0.000 1.392 651 H HN 0.518 nan 8.280 nan 0.000 0.554 652 H N 0.844 119.710 119.070 -0.340 0.000 2.299 652 H HA -0.075 4.483 4.556 0.004 0.000 0.302 652 H C 2.453 177.759 175.328 -0.036 0.000 1.078 652 H CA 1.446 57.389 56.048 -0.176 0.000 1.323 652 H CB -0.233 29.397 29.762 -0.221 0.000 1.381 652 H HN 0.374 nan 8.280 nan 0.000 0.498 653 S N 0.373 116.129 115.700 0.094 0.000 2.368 653 S HA -0.133 4.339 4.470 0.004 0.000 0.225 653 S C 2.393 177.063 174.600 0.118 0.000 1.030 653 S CA 1.185 59.441 58.200 0.093 0.000 0.999 653 S CB -0.276 62.969 63.200 0.075 0.000 0.844 653 S HN 0.487 nan 8.310 nan 0.000 0.459 654 A N 0.707 123.599 122.820 0.120 0.000 1.898 654 A HA -0.061 4.261 4.320 0.004 0.000 0.216 654 A C 2.453 180.143 177.584 0.176 0.000 1.181 654 A CA 2.273 54.401 52.037 0.152 0.000 0.620 654 A CB -1.504 17.576 19.000 0.134 0.000 0.819 654 A HN 0.764 nan 8.150 nan 0.000 0.442 655 T N -2.254 112.389 114.554 0.149 0.000 2.857 655 T HA -0.109 4.243 4.350 0.004 0.000 0.266 655 T C 1.747 176.583 174.700 0.227 0.000 1.048 655 T CA 1.393 63.608 62.100 0.191 0.000 1.139 655 T CB -0.301 68.646 68.868 0.132 0.000 0.874 655 T HN 0.598 nan 8.240 nan 0.000 0.455 656 E N 1.098 121.401 120.200 0.172 0.000 2.051 656 E HA -0.139 4.213 4.350 0.004 0.000 0.192 656 E C 2.361 179.048 176.600 0.145 0.000 0.991 656 E CA 1.332 57.819 56.400 0.145 0.000 0.799 656 E CB -0.256 29.512 29.700 0.113 0.000 0.748 656 E HN 0.514 nan 8.360 nan 0.000 0.449 657 S N -0.022 115.773 115.700 0.158 0.000 2.382 657 S HA -0.140 4.333 4.470 0.004 0.000 0.228 657 S C 1.462 176.175 174.600 0.188 0.000 1.027 657 S CA 1.016 59.309 58.200 0.155 0.000 0.991 657 S CB -0.375 62.921 63.200 0.160 0.000 0.823 657 S HN 0.397 nan 8.310 nan 0.000 0.469 658 F N 2.042 122.055 119.950 0.105 0.000 2.234 658 F HA -0.009 4.520 4.527 0.003 0.000 0.299 658 F C 1.723 177.618 175.800 0.158 0.000 1.087 658 F CA 0.847 58.924 58.000 0.128 0.000 1.340 658 F CB -0.160 38.896 39.000 0.094 0.000 1.031 658 F HN 0.096 nan 8.300 nan 0.000 0.500 659 I N 0.611 121.216 120.570 0.058 0.000 2.315 659 I HA -0.238 3.934 4.170 0.004 0.000 0.248 659 I C 2.153 178.227 176.117 -0.071 0.000 1.117 659 I CA 1.354 62.638 61.300 -0.027 0.000 1.404 659 I CB -1.137 36.918 38.000 0.092 0.000 1.071 659 I HN 0.211 nan 8.210 nan 0.000 0.419 660 K N -0.396 120.000 120.400 -0.008 0.000 2.062 660 K HA -0.206 4.116 4.320 0.004 0.000 0.205 660 K C 2.152 178.739 176.600 -0.021 0.000 1.051 660 K CA 1.171 57.458 56.287 -0.001 0.000 0.941 660 K CB -0.326 32.197 32.500 0.038 0.000 0.719 660 K HN 0.315 nan 8.250 nan 0.000 0.440 661 H N 1.015 120.012 119.070 -0.122 0.000 2.353 661 H HA -0.061 4.498 4.556 0.004 0.000 0.300 661 H C 2.035 177.245 175.328 -0.197 0.000 1.090 661 H CA 1.917 57.886 56.048 -0.131 0.000 1.327 661 H CB 0.020 29.705 29.762 -0.127 0.000 1.383 661 H HN 0.060 nan 8.280 nan 0.000 0.508 662 M N 0.079 119.421 119.600 -0.429 0.000 2.117 662 M HA -0.156 4.326 4.480 0.004 0.000 0.262 662 M C 1.899 178.145 176.300 -0.091 0.000 1.065 662 M CA 2.022 57.092 55.300 -0.385 0.000 1.114 662 M CB 0.003 32.344 32.600 -0.432 0.000 1.361 662 M HN 0.452 nan 8.290 nan 0.000 0.408 663 E N 0.094 120.240 120.200 -0.090 0.000 2.051 663 E HA -0.241 4.111 4.350 0.004 0.000 0.192 663 E C 1.710 178.306 176.600 -0.008 0.000 0.991 663 E CA 1.524 57.907 56.400 -0.030 0.000 0.799 663 E CB -0.322 29.346 29.700 -0.053 0.000 0.748 663 E HN 0.541 nan 8.360 nan 0.000 0.449 664 N N 1.007 119.666 118.700 -0.068 0.000 2.061 664 N HA -0.209 4.533 4.740 0.004 0.000 0.193 664 N C 1.652 177.107 175.510 -0.092 0.000 1.030 664 N CA 1.335 54.346 53.050 -0.064 0.000 0.856 664 N CB 0.021 38.471 38.487 -0.062 0.000 1.023 664 N HN 0.080 nan 8.380 nan 0.000 0.424 665 E N -0.777 119.294 120.200 -0.215 0.000 2.153 665 E HA -0.175 4.178 4.350 0.004 0.000 0.194 665 E C 1.777 178.278 176.600 -0.165 0.000 0.988 665 E CA 0.835 57.078 56.400 -0.261 0.000 0.811 665 E CB -0.369 29.046 29.700 -0.474 0.000 0.746 665 E HN 0.580 nan 8.360 nan 0.000 0.466 666 Y N 0.970 121.189 120.300 -0.136 0.000 2.200 666 Y HA -0.129 4.424 4.550 0.004 0.000 0.290 666 Y C 2.634 178.503 175.900 -0.050 0.000 1.137 666 Y CA 1.410 59.468 58.100 -0.070 0.000 1.163 666 Y CB -0.075 38.356 38.460 -0.049 0.000 0.988 666 Y HN -0.045 nan 8.280 nan 0.000 0.518 667 R N -0.794 119.770 120.500 0.105 0.000 2.070 667 R HA -0.176 4.167 4.340 0.004 0.000 0.233 667 R C 2.359 178.669 176.300 0.016 0.000 1.137 667 R CA 1.835 57.966 56.100 0.052 0.000 0.945 667 R CB -0.883 29.436 30.300 0.031 0.000 0.845 667 R HN 0.544 nan 8.270 nan 0.000 0.430 668 C N -1.340 117.956 119.300 -0.007 0.000 2.673 668 C HA 0.330 4.792 4.460 0.004 0.000 0.264 668 C C 2.008 176.978 174.990 -0.033 0.000 1.304 668 C CA -0.311 58.700 59.018 -0.012 0.000 1.727 668 C CB -0.224 27.518 27.740 0.003 0.000 1.932 668 C HN 0.358 nan 8.230 nan 0.000 0.563 669 R N -0.074 120.384 120.500 -0.070 0.000 2.513 669 R HA 0.327 4.669 4.340 0.004 0.000 0.245 669 R C 1.528 177.753 176.300 -0.124 0.000 0.908 669 R CA 0.931 56.970 56.100 -0.101 0.000 1.023 669 R CB 0.430 30.640 30.300 -0.150 0.000 1.338 669 R HN 0.607 nan 8.270 nan 0.000 0.575 670 G N -0.038 108.691 108.800 -0.119 0.000 2.141 670 G HA2 -0.126 3.837 3.960 0.004 0.000 0.231 670 G HA3 -0.126 3.837 3.960 0.004 0.000 0.231 670 G C 0.120 174.871 174.900 -0.250 0.000 0.984 670 G CA 0.013 45.042 45.100 -0.119 0.000 0.660 670 G HN 0.818 nan 8.290 nan 0.000 0.525 671 G N -2.381 106.117 108.800 -0.502 0.000 2.336 671 G HA2 0.523 4.485 3.960 0.004 0.000 0.300 671 G HA3 0.523 4.485 3.960 0.004 0.000 0.300 671 G C -0.874 173.602 174.900 -0.707 0.000 1.375 671 G CA 0.331 44.862 45.100 -0.948 0.000 0.885 671 G HN 1.792 nan 8.290 nan 0.000 0.599 672 C N 2.532 121.436 119.300 -0.660 0.000 3.027 672 C HA 0.633 5.096 4.460 0.004 0.000 0.350 672 C C -2.418 172.418 174.990 -0.256 0.000 1.042 672 C CA -1.251 57.568 59.018 -0.332 0.000 1.350 672 C CB 0.623 28.220 27.740 -0.237 0.000 1.809 672 C HN 0.682 nan 8.230 nan 0.000 0.513 673 P HA 0.346 nan 4.420 nan 0.000 0.263 673 P C -0.560 176.612 177.300 -0.213 0.000 1.195 673 P CA 0.740 63.444 63.100 -0.660 0.000 0.762 673 P CB 0.939 32.124 31.700 -0.858 0.000 0.799 674 A N 2.669 125.421 122.820 -0.112 0.000 2.488 674 A HA 0.403 4.725 4.320 0.004 0.000 0.298 674 A C -1.011 176.616 177.584 0.070 0.000 1.044 674 A CA -0.572 51.507 52.037 0.071 0.000 0.693 674 A CB 1.333 20.504 19.000 0.284 0.000 1.272 674 A HN 0.462 nan 8.150 nan 0.000 0.402 675 D N 2.059 122.499 120.400 0.067 0.000 2.443 675 D HA 0.127 4.769 4.640 0.004 0.000 0.221 675 D C 0.787 177.225 176.300 0.230 0.000 1.097 675 D CA -0.490 53.584 54.000 0.124 0.000 0.865 675 D CB 0.397 41.221 40.800 0.041 0.000 1.034 675 D HN 0.606 nan 8.370 nan 0.000 0.511 676 W N 3.970 125.313 121.300 0.071 0.000 2.304 676 W HA -0.301 4.361 4.660 0.004 0.000 0.315 676 W C 1.813 178.379 176.519 0.079 0.000 1.233 676 W CA 1.412 58.792 57.345 0.058 0.000 1.261 676 W CB -0.128 29.343 29.460 0.017 0.000 1.150 676 W HN 0.308 nan 8.180 nan 0.000 0.494 677 V N -0.395 119.832 119.914 0.522 0.000 2.317 677 V HA -0.346 3.776 4.120 0.004 0.000 0.251 677 V C 1.636 177.859 176.094 0.216 0.000 1.065 677 V CA 2.332 64.880 62.300 0.413 0.000 1.049 677 V CB -0.988 31.085 31.823 0.416 0.000 0.651 677 V HN 0.340 nan 8.190 nan 0.000 0.450 678 W N -1.482 119.822 121.300 0.005 0.000 2.704 678 W HA 0.204 4.867 4.660 0.003 0.000 0.266 678 W C 2.163 178.592 176.519 -0.149 0.000 1.266 678 W CA -0.034 57.279 57.345 -0.053 0.000 1.377 678 W CB -0.196 29.250 29.460 -0.024 0.000 1.082 678 W HN 0.111 nan 8.180 nan 0.000 0.608 679 I N -0.218 120.343 120.570 -0.016 0.000 2.233 679 I HA -0.084 4.088 4.170 0.004 0.000 0.243 679 I C 0.777 176.723 176.117 -0.284 0.000 1.093 679 I CA 0.715 61.878 61.300 -0.229 0.000 1.380 679 I CB -1.619 36.185 38.000 -0.327 0.000 1.067 679 I HN -0.419 nan 8.210 nan 0.000 0.413 680 V N 3.900 123.562 119.914 -0.419 0.000 2.540 680 V HA 0.030 4.152 4.120 0.004 0.000 0.297 680 V C -1.916 174.015 176.094 -0.271 0.000 1.024 680 V CA -0.841 61.193 62.300 -0.443 0.000 1.105 680 V CB -0.181 31.146 31.823 -0.827 0.000 0.938 680 V HN 0.142 nan 8.190 nan 0.000 0.482 681 P HA 0.139 nan 4.420 nan 0.000 0.269 681 P C -1.845 175.326 177.300 -0.216 0.000 1.215 681 P CA -1.141 61.834 63.100 -0.209 0.000 0.780 681 P CB 0.090 31.660 31.700 -0.217 0.000 0.898 682 P HA -0.006 nan 4.420 nan 0.000 0.247 682 P C -0.105 177.083 177.300 -0.188 0.000 1.225 682 P CA 1.124 64.108 63.100 -0.194 0.000 0.768 682 P CB -0.069 31.513 31.700 -0.198 0.000 1.020 683 M N -4.597 114.859 119.600 -0.240 0.000 2.465 683 M HA 0.448 4.931 4.480 0.004 0.000 0.284 683 M C -0.500 175.679 176.300 -0.201 0.000 1.212 683 M CA -0.525 54.647 55.300 -0.212 0.000 0.910 683 M CB 1.843 34.296 32.600 -0.245 0.000 1.725 683 M HN -0.334 nan 8.290 nan 0.000 0.477 684 S N 0.763 116.402 115.700 -0.102 0.000 3.521 684 S HA -0.188 4.284 4.470 0.004 0.000 0.328 684 S C 1.137 175.701 174.600 -0.060 0.000 1.165 684 S CA 1.135 59.315 58.200 -0.033 0.000 0.941 684 S CB -1.973 61.286 63.200 0.099 0.000 0.951 684 S HN 1.267 nan 8.310 nan 0.000 0.539 685 G N 2.218 110.951 108.800 -0.112 0.000 2.649 685 G HA2 -0.377 3.585 3.960 0.004 0.000 0.220 685 G HA3 -0.377 3.585 3.960 0.004 0.000 0.220 685 G C 1.433 176.162 174.900 -0.284 0.000 1.189 685 G CA 1.784 46.811 45.100 -0.122 0.000 0.777 685 G HN 1.361 nan 8.290 nan 0.000 0.602 686 S N 0.643 115.922 115.700 -0.702 0.000 2.555 686 S HA 0.059 4.531 4.470 0.004 0.000 0.230 686 S C 1.962 176.512 174.600 -0.083 0.000 0.978 686 S CA 0.971 58.633 58.200 -0.896 0.000 0.934 686 S CB -0.405 62.117 63.200 -1.129 0.000 0.766 686 S HN 0.795 nan 8.310 nan 0.000 0.533 687 I N 0.411 120.983 120.570 0.003 0.000 3.904 687 I HA 0.303 4.475 4.170 0.004 0.000 0.333 687 I C 0.147 176.389 176.117 0.209 0.000 1.361 687 I CA -0.461 60.917 61.300 0.130 0.000 1.116 687 I CB -0.344 37.728 38.000 0.119 0.000 1.028 687 I HN 0.192 nan 8.210 nan 0.000 0.398 688 T N -1.868 112.807 114.554 0.201 0.000 2.856 688 T HA 0.464 4.816 4.350 0.004 0.000 0.283 688 T C -1.618 173.245 174.700 0.271 0.000 1.008 688 T CA -1.910 60.322 62.100 0.219 0.000 0.997 688 T CB 2.037 70.993 68.868 0.147 0.000 0.992 688 T HN -0.113 nan 8.240 nan 0.000 0.454 689 P HA -0.142 nan 4.420 nan 0.000 0.218 689 P C 1.810 179.304 177.300 0.324 0.000 1.148 689 P CA 1.283 64.571 63.100 0.313 0.000 0.822 689 P CB -0.322 31.507 31.700 0.214 0.000 0.784 690 V N -3.902 116.153 119.914 0.234 0.000 2.720 690 V HA -0.204 3.918 4.120 0.004 0.000 0.256 690 V C 2.362 178.514 176.094 0.097 0.000 1.082 690 V CA 1.273 63.677 62.300 0.173 0.000 1.101 690 V CB -2.235 29.634 31.823 0.077 0.000 0.693 690 V HN -0.112 nan 8.190 nan 0.000 0.479 691 F N 1.911 121.817 119.950 -0.073 0.000 2.134 691 F HA -0.147 4.382 4.527 0.003 0.000 0.299 691 F C 2.483 178.391 175.800 0.181 0.000 1.097 691 F CA 2.238 60.181 58.000 -0.094 0.000 1.264 691 F CB -0.295 38.536 39.000 -0.281 0.000 1.001 691 F HN 0.278 nan 8.300 nan 0.000 0.479 692 H N -0.800 118.589 119.070 0.533 0.000 2.543 692 H HA 0.088 4.646 4.556 0.003 0.000 0.269 692 H C 0.231 175.793 175.328 0.390 0.000 1.005 692 H CA 0.216 56.535 56.048 0.453 0.000 1.146 692 H CB -0.285 29.727 29.762 0.416 0.000 1.353 692 H HN 0.270 nan 8.280 nan 0.000 0.595 693 Q N 1.935 121.997 119.800 0.436 0.000 2.314 693 Q HA 0.152 4.494 4.340 0.004 0.000 0.259 693 Q C -0.533 175.688 176.000 0.370 0.000 0.951 693 Q CA -0.442 55.568 55.803 0.345 0.000 0.909 693 Q CB 0.859 29.766 28.738 0.281 0.000 1.236 693 Q HN 0.238 nan 8.270 nan 0.000 0.444 694 E N 3.697 124.059 120.200 0.270 0.000 2.373 694 E HA 0.259 4.611 4.350 0.004 0.000 0.267 694 E C -0.433 176.297 176.600 0.217 0.000 1.032 694 E CA 0.286 56.816 56.400 0.217 0.000 0.889 694 E CB 0.830 30.635 29.700 0.176 0.000 0.984 694 E HN 0.608 nan 8.360 nan 0.000 0.425 695 M N 2.087 121.819 119.600 0.221 0.000 2.631 695 M HA 0.469 4.951 4.480 0.004 0.000 0.288 695 M C -1.024 175.376 176.300 0.166 0.000 1.260 695 M CA -0.785 54.654 55.300 0.231 0.000 0.842 695 M CB 1.745 34.523 32.600 0.297 0.000 1.743 695 M HN 0.230 nan 8.290 nan 0.000 0.461 696 L N 1.367 122.679 121.223 0.147 0.000 2.356 696 L HA 0.514 4.856 4.340 0.004 0.000 0.277 696 L C -0.840 176.018 176.870 -0.019 0.000 0.996 696 L CA -0.435 54.475 54.840 0.118 0.000 0.822 696 L CB 1.918 44.112 42.059 0.225 0.000 1.256 696 L HN 0.727 nan 8.230 nan 0.000 0.413 697 N N 3.031 121.742 118.700 0.018 0.000 2.417 697 N HA 0.557 5.299 4.740 0.004 0.000 0.274 697 N C -1.790 173.741 175.510 0.034 0.000 0.987 697 N CA -0.388 52.618 53.050 -0.073 0.000 0.912 697 N CB 1.340 39.825 38.487 -0.002 0.000 1.177 697 N HN 0.477 nan 8.380 nan 0.000 0.490 698 Y N 0.129 120.434 120.300 0.009 0.000 2.624 698 Y HA 0.475 5.027 4.550 0.003 0.000 0.334 698 Y C -1.349 174.539 175.900 -0.019 0.000 1.155 698 Y CA -1.319 56.781 58.100 0.001 0.000 1.046 698 Y CB 0.794 39.268 38.460 0.023 0.000 1.316 698 Y HN 0.250 nan 8.280 nan 0.000 0.457 699 R N 2.188 122.812 120.500 0.208 0.000 2.338 699 R HA 0.733 5.076 4.340 0.004 0.000 0.317 699 R C -1.331 175.037 176.300 0.113 0.000 0.968 699 R CA -0.559 55.600 56.100 0.099 0.000 0.849 699 R CB 1.219 31.528 30.300 0.015 0.000 1.128 699 R HN 0.754 nan 8.270 nan 0.000 0.448 700 L N 1.496 122.771 121.223 0.087 0.000 2.322 700 L HA 0.602 4.944 4.340 0.004 0.000 0.269 700 L C 0.311 177.188 176.870 0.011 0.000 1.012 700 L CA -0.879 53.998 54.840 0.062 0.000 0.815 700 L CB 2.201 44.307 42.059 0.077 0.000 1.295 700 L HN 0.651 nan 8.230 nan 0.000 0.438 701 T N -1.538 113.028 114.554 0.019 0.000 2.918 701 T HA 0.609 4.961 4.350 0.004 0.000 0.286 701 T C -2.620 172.107 174.700 0.046 0.000 1.026 701 T CA -2.164 59.936 62.100 -0.000 0.000 1.031 701 T CB 1.602 70.476 68.868 0.011 0.000 1.046 701 T HN 0.194 nan 8.240 nan 0.000 0.479 702 P HA 0.317 nan 4.420 nan 0.000 0.269 702 P C -0.564 176.628 177.300 -0.180 0.000 1.217 702 P CA -0.161 62.875 63.100 -0.106 0.000 0.783 702 P CB 0.430 32.046 31.700 -0.141 0.000 0.898 703 S N -0.307 115.230 115.700 -0.272 0.000 2.588 703 S HA 0.610 5.082 4.470 0.004 0.000 0.269 703 S C -1.397 172.944 174.600 -0.432 0.000 1.157 703 S CA -0.863 57.153 58.200 -0.308 0.000 0.824 703 S CB 0.656 63.768 63.200 -0.146 0.000 1.126 703 S HN 0.137 nan 8.310 nan 0.000 0.464 704 F N 1.418 121.313 119.950 -0.092 0.000 2.410 704 F HA 0.595 5.124 4.527 0.004 0.000 0.349 704 F C 0.775 176.507 175.800 -0.113 0.000 1.117 704 F CA -0.243 57.709 58.000 -0.079 0.000 1.104 704 F CB 1.279 40.214 39.000 -0.109 0.000 1.122 704 F HN 0.489 nan 8.300 nan 0.000 0.483 705 E N 2.602 122.865 120.200 0.106 0.000 2.299 705 E HA 0.296 4.648 4.350 0.004 0.000 0.265 705 E C -1.041 175.611 176.600 0.086 0.000 0.911 705 E CA -0.838 55.556 56.400 -0.009 0.000 0.789 705 E CB 1.890 31.589 29.700 -0.003 0.000 1.246 705 E HN 0.528 nan 8.360 nan 0.000 0.427 706 Y N 0.801 121.111 120.300 0.016 0.000 2.314 706 Y HA 0.155 4.707 4.550 0.004 0.000 0.334 706 Y C 0.971 176.857 175.900 -0.022 0.000 1.266 706 Y CA -0.388 57.709 58.100 -0.005 0.000 1.391 706 Y CB 1.106 39.553 38.460 -0.020 0.000 1.306 706 Y HN 0.307 nan 8.280 nan 0.000 0.558 707 Q N 1.918 121.792 119.800 0.123 0.000 2.377 707 Q HA 0.464 4.807 4.340 0.004 0.000 0.279 707 Q C -3.112 172.833 176.000 -0.093 0.000 1.049 707 Q CA -2.370 53.438 55.803 0.007 0.000 0.825 707 Q CB 2.040 30.772 28.738 -0.009 0.000 1.401 707 Q HN 0.310 nan 8.270 nan 0.000 0.404 708 P HA 0.012 nan 4.420 nan 0.000 0.267 708 P C -0.670 176.390 177.300 -0.399 0.000 1.200 708 P CA 0.043 63.004 63.100 -0.231 0.000 0.772 708 P CB 0.518 32.104 31.700 -0.190 0.000 0.855 709 D N 3.961 124.011 120.400 -0.584 0.000 2.533 709 D HA -0.039 4.603 4.640 0.004 0.000 0.236 709 D C -0.910 174.725 176.300 -1.108 0.000 1.137 709 D CA -0.544 52.815 54.000 -1.069 0.000 0.867 709 D CB 0.705 40.490 40.800 -1.691 0.000 1.170 709 D HN 0.320 nan 8.370 nan 0.000 0.474 710 P HA -0.152 nan 4.420 nan 0.000 0.219 710 P C 1.388 178.115 177.300 -0.957 0.000 1.146 710 P CA 1.168 63.650 63.100 -1.030 0.000 0.808 710 P CB -0.138 30.735 31.700 -1.378 0.000 0.779 711 W N 0.427 121.277 121.300 -0.750 0.000 2.525 711 W HA 0.081 4.743 4.660 0.004 0.000 0.259 711 W C 1.295 177.818 176.519 0.006 0.000 1.253 711 W CA 0.381 57.579 57.345 -0.244 0.000 1.262 711 W CB -2.121 27.395 29.460 0.094 0.000 1.122 711 W HN -0.166 nan 8.180 nan 0.000 0.607 712 N N 0.341 118.869 118.700 -0.287 0.000 2.463 712 N HA -0.038 4.704 4.740 0.004 0.000 0.181 712 N C 1.409 176.884 175.510 -0.058 0.000 1.078 712 N CA 1.914 54.904 53.050 -0.101 0.000 0.902 712 N CB -0.118 38.236 38.487 -0.221 0.000 0.970 712 N HN 0.529 nan 8.380 nan 0.000 0.451 713 T N -4.445 110.050 114.554 -0.099 0.000 2.969 713 T HA 0.057 4.409 4.350 0.004 0.000 0.258 713 T C 0.460 175.167 174.700 0.012 0.000 0.962 713 T CA -0.274 61.796 62.100 -0.051 0.000 0.903 713 T CB -0.115 68.689 68.868 -0.107 0.000 1.177 713 T HN 0.030 nan 8.240 nan 0.000 0.511 714 H N 1.735 120.753 119.070 -0.087 0.000 2.964 714 H HA 0.434 4.992 4.556 0.004 0.000 0.328 714 H C -0.495 174.813 175.328 -0.033 0.000 1.030 714 H CA -0.160 55.832 56.048 -0.093 0.000 1.445 714 H CB 0.556 30.247 29.762 -0.118 0.000 1.449 714 H HN 0.070 nan 8.280 nan 0.000 0.581 715 V N 7.549 127.082 119.914 -0.635 0.000 2.339 715 V HA 0.018 4.140 4.120 0.004 0.000 0.261 715 V C -0.271 175.412 176.094 -0.685 0.000 1.058 715 V CA -0.468 61.585 62.300 -0.411 0.000 0.897 715 V CB -0.772 30.913 31.823 -0.230 0.000 1.052 715 V HN 0.730 nan 8.190 nan 0.000 0.480 716 W N 4.922 126.007 121.300 -0.359 0.000 2.170 716 W HA 0.219 4.881 4.660 0.004 0.000 0.342 716 W C 1.193 177.651 176.519 -0.101 0.000 1.294 716 W CA -0.233 57.011 57.345 -0.167 0.000 1.246 716 W CB 0.493 29.963 29.460 0.016 0.000 1.156 716 W HN 0.383 nan 8.180 nan 0.000 0.572 717 K N 1.698 122.208 120.400 0.183 0.000 2.348 717 K HA 0.345 4.667 4.320 0.004 0.000 0.194 717 K C 0.688 177.373 176.600 0.142 0.000 1.052 717 K CA 0.716 57.069 56.287 0.109 0.000 1.004 717 K CB 0.242 32.777 32.500 0.059 0.000 0.873 717 K HN 0.669 nan 8.250 nan 0.000 0.523 718 G N 0.000 108.938 108.800 0.230 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.191 45.100 0.152 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925