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 1om5_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWK 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 0.000 176.098 176.300 -0.337 0.000 0.893 299 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 299 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 300 F N 2.039 122.051 119.950 0.103 0.000 2.650 300 F HA 0.553 5.083 4.527 0.004 0.000 0.310 300 F C -1.158 174.688 175.800 0.076 0.000 1.112 300 F CA -0.566 57.505 58.000 0.119 0.000 0.986 300 F CB 2.138 41.173 39.000 0.058 0.000 1.285 300 F HN 0.183 nan 8.300 nan 0.000 0.440 301 L N 3.656 124.995 121.223 0.194 0.000 2.385 301 L HA 0.550 4.892 4.340 0.004 0.000 0.273 301 L C -0.724 176.199 176.870 0.089 0.000 0.990 301 L CA -0.989 53.870 54.840 0.033 0.000 0.821 301 L CB 1.974 43.891 42.059 -0.237 0.000 1.279 301 L HN 0.428 nan 8.230 nan 0.000 0.412 302 K N 2.600 123.036 120.400 0.060 0.000 2.110 302 K HA 0.658 4.981 4.320 0.004 0.000 0.263 302 K C -0.899 175.715 176.600 0.023 0.000 0.975 302 K CA -0.621 55.691 56.287 0.041 0.000 0.895 302 K CB 2.580 35.086 32.500 0.009 0.000 1.060 302 K HN 0.216 nan 8.250 nan 0.000 0.448 303 V N 2.492 122.397 119.914 -0.015 0.000 2.577 303 V HA 0.321 4.444 4.120 0.004 0.000 0.303 303 V C -0.348 175.687 176.094 -0.098 0.000 1.042 303 V CA -0.908 61.377 62.300 -0.025 0.000 0.872 303 V CB 2.125 33.935 31.823 -0.022 0.000 0.998 303 V HN 0.662 nan 8.190 nan 0.000 0.423 304 K N 3.934 124.278 120.400 -0.092 0.000 2.259 304 K HA 0.472 4.795 4.320 0.004 0.000 0.249 304 K C -0.763 175.731 176.600 -0.177 0.000 0.942 304 K CA -0.721 55.423 56.287 -0.239 0.000 0.816 304 K CB 1.687 33.893 32.500 -0.491 0.000 1.155 304 K HN 0.674 nan 8.250 nan 0.000 0.428 305 N N 4.008 122.602 118.700 -0.176 0.000 2.469 305 N HA 0.122 4.864 4.740 0.004 0.000 0.253 305 N C -0.807 174.684 175.510 -0.033 0.000 0.970 305 N CA -0.420 52.642 53.050 0.020 0.000 0.940 305 N CB 0.476 38.986 38.487 0.039 0.000 1.128 305 N HN 0.605 nan 8.380 nan 0.000 0.503 306 W N 2.532 123.908 121.300 0.127 0.000 3.441 306 W HA 0.202 4.863 4.660 0.003 0.000 0.361 306 W C 1.438 178.004 176.519 0.077 0.000 1.184 306 W CA -0.291 57.120 57.345 0.109 0.000 1.746 306 W CB 0.121 29.666 29.460 0.142 0.000 0.961 306 W HN 0.646 nan 8.180 nan 0.000 0.787 307 E N -0.741 119.561 120.200 0.170 0.000 2.633 307 E HA -0.036 4.317 4.350 0.004 0.000 0.222 307 E C 1.404 178.012 176.600 0.014 0.000 0.899 307 E CA 1.025 57.449 56.400 0.040 0.000 1.292 307 E CB 0.521 30.178 29.700 -0.071 0.000 1.257 307 E HN 0.151 nan 8.360 nan 0.000 0.626 308 T N -3.017 111.543 114.554 0.010 0.000 3.130 308 T HA 0.143 4.495 4.350 0.004 0.000 0.288 308 T C 0.326 174.995 174.700 -0.051 0.000 0.936 308 T CA 0.227 62.318 62.100 -0.016 0.000 0.897 308 T CB 0.288 69.151 68.868 -0.009 0.000 1.178 308 T HN 0.018 nan 8.240 nan 0.000 0.543 309 D N 0.686 121.034 120.400 -0.086 0.000 3.070 309 D HA -0.130 4.513 4.640 0.004 0.000 0.220 309 D C -0.090 176.118 176.300 -0.154 0.000 1.176 309 D CA 0.585 54.492 54.000 -0.155 0.000 0.924 309 D CB -1.502 39.230 40.800 -0.114 0.000 1.124 309 D HN 0.434 nan 8.370 nan 0.000 0.411 310 V N 1.452 121.293 119.914 -0.121 0.000 2.479 310 V HA 0.142 4.265 4.120 0.004 0.000 0.281 310 V C 0.888 176.892 176.094 -0.149 0.000 1.031 310 V CA -0.093 62.139 62.300 -0.113 0.000 1.038 310 V CB 1.568 33.341 31.823 -0.084 0.000 0.981 310 V HN -0.095 nan 8.190 nan 0.000 0.478 311 V N 6.908 126.735 119.914 -0.145 0.000 2.630 311 V HA 0.601 4.724 4.120 0.004 0.000 0.305 311 V C -0.065 175.939 176.094 -0.150 0.000 1.046 311 V CA -0.631 61.576 62.300 -0.155 0.000 0.934 311 V CB 1.902 33.642 31.823 -0.139 0.000 1.003 311 V HN 0.636 nan 8.190 nan 0.000 0.451 312 L N 2.058 123.172 121.223 -0.182 0.000 2.393 312 L HA 0.634 4.976 4.340 0.004 0.000 0.260 312 L C -0.451 176.400 176.870 -0.033 0.000 1.002 312 L CA -0.489 54.231 54.840 -0.200 0.000 0.818 312 L CB 2.791 44.489 42.059 -0.601 0.000 1.369 312 L HN 0.563 nan 8.230 nan 0.000 0.412 313 T N -0.168 114.471 114.554 0.142 0.000 2.794 313 T HA 0.244 4.597 4.350 0.004 0.000 0.280 313 T C -0.860 174.091 174.700 0.418 0.000 0.987 313 T CA -0.448 61.812 62.100 0.265 0.000 0.993 313 T CB 1.589 70.615 68.868 0.265 0.000 0.939 313 T HN 0.444 nan 8.240 nan 0.000 0.449 314 D N 2.169 122.790 120.400 0.369 0.000 2.303 314 D HA 0.232 4.875 4.640 0.004 0.000 0.236 314 D C 0.817 177.259 176.300 0.236 0.000 1.068 314 D CA -0.385 53.785 54.000 0.283 0.000 0.830 314 D CB 1.666 42.640 40.800 0.289 0.000 1.109 314 D HN 0.644 nan 8.370 nan 0.000 0.496 315 T N 1.011 115.593 114.554 0.046 0.000 2.978 315 T HA 0.035 4.388 4.350 0.004 0.000 0.248 315 T C 2.102 176.612 174.700 -0.316 0.000 1.018 315 T CA -0.242 61.737 62.100 -0.202 0.000 1.026 315 T CB -0.039 68.667 68.868 -0.269 0.000 1.032 315 T HN 0.359 nan 8.240 nan 0.000 0.485 316 L N 2.470 123.586 121.223 -0.178 0.000 2.081 316 L HA -0.195 4.148 4.340 0.004 0.000 0.212 316 L C 2.952 179.598 176.870 -0.373 0.000 1.080 316 L CA 2.290 57.017 54.840 -0.188 0.000 0.754 316 L CB -0.603 41.430 42.059 -0.042 0.000 0.893 316 L HN 0.616 nan 8.230 nan 0.000 0.433 317 H N -0.729 117.930 119.070 -0.685 0.000 2.541 317 H HA -0.169 4.390 4.556 0.004 0.000 0.289 317 H C 1.962 176.958 175.328 -0.554 0.000 1.054 317 H CA 0.880 56.223 56.048 -1.174 0.000 1.250 317 H CB -0.662 28.438 29.762 -1.104 0.000 1.369 317 H HN 0.417 nan 8.280 nan 0.000 0.578 318 L N 0.497 121.178 121.223 -0.905 0.000 2.156 318 L HA -0.080 4.262 4.340 0.004 0.000 0.208 318 L C 2.572 179.245 176.870 -0.330 0.000 1.095 318 L CA 1.100 55.570 54.840 -0.616 0.000 0.770 318 L CB -0.236 41.483 42.059 -0.568 0.000 0.914 318 L HN 0.145 nan 8.230 nan 0.000 0.439 319 K N 0.121 120.357 120.400 -0.273 0.000 2.366 319 K HA 0.008 4.331 4.320 0.004 0.000 0.198 319 K C 0.910 177.460 176.600 -0.083 0.000 1.044 319 K CA 0.284 56.484 56.287 -0.145 0.000 0.973 319 K CB 0.032 32.470 32.500 -0.103 0.000 0.767 319 K HN 0.323 nan 8.250 nan 0.000 0.475 320 S N 0.645 116.289 115.700 -0.094 0.000 2.525 320 S HA 0.030 4.503 4.470 0.004 0.000 0.285 320 S C 0.704 175.299 174.600 -0.009 0.000 1.283 320 S CA -0.363 57.843 58.200 0.010 0.000 1.072 320 S CB 1.314 64.555 63.200 0.068 0.000 0.867 320 S HN 0.012 nan 8.310 nan 0.000 0.492 321 T N 3.325 117.886 114.554 0.012 0.000 3.087 321 T HA 0.231 4.584 4.350 0.004 0.000 0.237 321 T C 0.854 175.563 174.700 0.015 0.000 0.990 321 T CA -0.161 61.942 62.100 0.004 0.000 1.160 321 T CB -0.286 68.584 68.868 0.003 0.000 0.923 321 T HN 0.523 nan 8.240 nan 0.000 0.442 322 L N 1.978 123.214 121.223 0.021 0.000 2.489 322 L HA 0.093 4.435 4.340 0.004 0.000 0.285 322 L C 0.776 177.663 176.870 0.028 0.000 1.259 322 L CA 0.158 55.010 54.840 0.021 0.000 0.828 322 L CB 0.072 42.139 42.059 0.015 0.000 1.094 322 L HN 0.292 nan 8.230 nan 0.000 0.524 323 E N -0.428 119.787 120.200 0.024 0.000 2.342 323 E HA 0.117 4.470 4.350 0.004 0.000 0.257 323 E C 0.395 177.015 176.600 0.033 0.000 1.150 323 E CA 0.289 56.706 56.400 0.028 0.000 0.926 323 E CB 0.895 30.609 29.700 0.024 0.000 1.074 323 E HN 0.746 nan 8.360 nan 0.000 0.449 324 T N -2.806 111.770 114.554 0.037 0.000 2.975 324 T HA 0.312 4.664 4.350 0.004 0.000 0.261 324 T C 1.235 175.956 174.700 0.035 0.000 0.984 324 T CA 0.189 62.312 62.100 0.038 0.000 0.911 324 T CB 0.631 69.530 68.868 0.052 0.000 1.127 324 T HN 0.740 nan 8.240 nan 0.000 0.514 325 G N 0.638 109.459 108.800 0.034 0.000 2.194 325 G HA2 -0.215 3.747 3.960 0.004 0.000 0.236 325 G HA3 -0.215 3.747 3.960 0.004 0.000 0.236 325 G C 0.124 175.046 174.900 0.036 0.000 0.987 325 G CA -0.239 44.882 45.100 0.036 0.000 0.635 325 G HN 0.734 nan 8.290 nan 0.000 0.520 326 C N 1.895 121.216 119.300 0.034 0.000 2.358 326 C HA 0.856 5.318 4.460 0.004 0.000 0.342 326 C C 1.158 176.162 174.990 0.024 0.000 1.234 326 C CA 0.241 59.277 59.018 0.030 0.000 1.969 326 C CB 0.808 28.564 27.740 0.028 0.000 2.346 326 C HN 0.802 nan 8.230 nan 0.000 0.525 327 T N -0.556 114.012 114.554 0.024 0.000 2.893 327 T HA 0.355 4.707 4.350 0.004 0.000 0.281 327 T C 0.620 175.298 174.700 -0.035 0.000 1.027 327 T CA -0.392 61.716 62.100 0.014 0.000 0.953 327 T CB 0.693 69.596 68.868 0.058 0.000 1.434 327 T HN 0.692 nan 8.240 nan 0.000 0.597 328 E N -0.568 119.561 120.200 -0.118 0.000 2.442 328 E HA 0.013 4.365 4.350 0.004 0.000 0.195 328 E C 1.334 177.726 176.600 -0.346 0.000 1.030 328 E CA 0.276 56.531 56.400 -0.241 0.000 0.869 328 E CB 0.018 29.515 29.700 -0.339 0.000 0.857 328 E HN 0.563 nan 8.360 nan 0.000 0.505 329 H N -0.641 118.434 119.070 0.009 0.000 2.750 329 H HA 0.337 4.895 4.556 0.004 0.000 0.263 329 H C 0.334 175.666 175.328 0.007 0.000 0.964 329 H CA 0.213 56.266 56.048 0.007 0.000 1.205 329 H CB 1.475 31.242 29.762 0.008 0.000 1.454 329 H HN 0.073 nan 8.280 nan 0.000 0.503 330 I N 0.517 121.145 120.570 0.096 0.000 2.656 330 I HA 0.233 4.405 4.170 0.004 0.000 0.292 330 I C -1.192 174.948 176.117 0.038 0.000 1.144 330 I CA -0.770 60.569 61.300 0.065 0.000 1.038 330 I CB 2.330 40.371 38.000 0.068 0.000 1.244 330 I HN 0.010 nan 8.210 nan 0.000 0.420 331 C N 7.796 127.113 119.300 0.028 0.000 2.298 331 C HA 0.555 5.017 4.460 0.004 0.000 0.323 331 C C 0.645 175.653 174.990 0.030 0.000 1.284 331 C CA -0.520 58.511 59.018 0.022 0.000 1.577 331 C CB 0.532 28.277 27.740 0.008 0.000 2.249 331 C HN 0.856 nan 8.230 nan 0.000 0.497 332 M N 4.749 124.371 119.600 0.037 0.000 2.673 332 M HA 0.213 4.695 4.480 0.004 0.000 0.334 332 M C 1.831 178.166 176.300 0.060 0.000 1.211 332 M CA 0.023 55.352 55.300 0.047 0.000 0.962 332 M CB 0.167 32.796 32.600 0.049 0.000 1.343 332 M HN 0.953 nan 8.290 nan 0.000 0.511 333 G N 1.365 110.198 108.800 0.055 0.000 2.517 333 G HA2 -0.239 3.723 3.960 0.004 0.000 0.222 333 G HA3 -0.239 3.723 3.960 0.004 0.000 0.222 333 G C 1.416 176.385 174.900 0.116 0.000 1.109 333 G CA 1.568 46.713 45.100 0.074 0.000 0.746 333 G HN 0.590 nan 8.290 nan 0.000 0.576 334 S N -0.384 115.380 115.700 0.108 0.000 2.572 334 S HA 0.414 4.887 4.470 0.004 0.000 0.228 334 S C 0.531 175.219 174.600 0.146 0.000 0.963 334 S CA -0.699 57.586 58.200 0.142 0.000 0.939 334 S CB 0.107 63.371 63.200 0.106 0.000 0.804 334 S HN 0.035 nan 8.310 nan 0.000 0.480 335 I N 2.023 122.670 120.570 0.128 0.000 2.428 335 I HA 0.305 4.478 4.170 0.004 0.000 0.289 335 I C 1.381 177.594 176.117 0.160 0.000 1.019 335 I CA -0.364 61.007 61.300 0.119 0.000 1.351 335 I CB 0.932 38.984 38.000 0.085 0.000 1.412 335 I HN 0.267 nan 8.210 nan 0.000 0.513 336 M N 6.250 125.949 119.600 0.164 0.000 2.077 336 M HA 0.006 4.488 4.480 0.004 0.000 0.261 336 M C 0.551 176.945 176.300 0.157 0.000 1.070 336 M CA 2.143 57.567 55.300 0.207 0.000 1.125 336 M CB 0.094 32.791 32.600 0.162 0.000 1.339 336 M HN 0.486 nan 8.290 nan 0.000 0.409 337 L N 0.374 121.652 121.223 0.091 0.000 2.637 337 L HA 0.418 4.761 4.340 0.004 0.000 0.241 337 L C -2.058 174.862 176.870 0.084 0.000 1.398 337 L CA -1.689 53.207 54.840 0.093 0.000 0.895 337 L CB -0.559 41.493 42.059 -0.011 0.000 1.183 337 L HN 0.123 nan 8.230 nan 0.000 0.497 349 R N 1.189 121.689 120.500 -0.000 0.000 2.346 349 R HA 0.647 4.989 4.340 0.004 0.000 0.311 349 R C 0.176 176.487 176.300 0.018 0.000 0.983 349 R CA -0.269 55.836 56.100 0.008 0.000 0.880 349 R CB 1.813 32.116 30.300 0.004 0.000 1.100 349 R HN 0.484 nan 8.270 nan 0.000 0.453 350 T N 2.325 116.893 114.554 0.023 0.000 2.868 350 T HA 0.020 4.372 4.350 0.004 0.000 0.292 350 T C 1.529 176.253 174.700 0.041 0.000 1.028 350 T CA -0.531 61.585 62.100 0.028 0.000 1.059 350 T CB 0.935 69.818 68.868 0.025 0.000 0.991 350 T HN 0.544 nan 8.240 nan 0.000 0.531 351 K N 1.597 122.021 120.400 0.041 0.000 2.074 351 K HA -0.219 4.103 4.320 0.004 0.000 0.209 351 K C 1.513 178.152 176.600 0.064 0.000 1.048 351 K CA 2.033 58.351 56.287 0.053 0.000 0.926 351 K CB -0.357 32.163 32.500 0.034 0.000 0.713 351 K HN 0.678 nan 8.250 nan 0.000 0.444 352 D N 1.268 121.697 120.400 0.049 0.000 2.144 352 D HA -0.222 4.421 4.640 0.004 0.000 0.199 352 D C 1.785 178.126 176.300 0.069 0.000 0.984 352 D CA 1.393 55.424 54.000 0.053 0.000 0.834 352 D CB -0.326 40.494 40.800 0.034 0.000 0.955 352 D HN 0.548 nan 8.370 nan 0.000 0.465 353 Q N -0.508 119.328 119.800 0.059 0.000 2.123 353 Q HA 0.001 4.344 4.340 0.004 0.000 0.199 353 Q C 2.309 178.352 176.000 0.070 0.000 0.966 353 Q CA 0.379 56.215 55.803 0.054 0.000 0.845 353 Q CB -0.085 28.675 28.738 0.038 0.000 0.907 353 Q HN 0.176 nan 8.270 nan 0.000 0.439 354 L N 0.298 121.575 121.223 0.089 0.000 1.989 354 L HA -0.179 4.164 4.340 0.004 0.000 0.211 354 L C 2.048 178.990 176.870 0.120 0.000 1.071 354 L CA 1.705 56.613 54.840 0.114 0.000 0.749 354 L CB -0.730 41.415 42.059 0.143 0.000 0.890 354 L HN 0.140 nan 8.230 nan 0.000 0.431 355 F N 1.652 121.604 119.950 0.002 0.000 2.069 355 F HA -0.128 4.401 4.527 0.004 0.000 0.298 355 F C -0.454 175.343 175.800 -0.005 0.000 1.113 355 F CA 2.039 60.019 58.000 -0.034 0.000 1.214 355 F CB -1.778 37.195 39.000 -0.045 0.000 0.978 355 F HN 0.188 nan 8.300 nan 0.000 0.474 356 P HA -0.240 nan 4.420 nan 0.000 0.216 356 P C 2.142 179.367 177.300 -0.125 0.000 1.154 356 P CA 2.045 65.087 63.100 -0.096 0.000 0.865 356 P CB -0.337 31.379 31.700 0.025 0.000 0.789 357 L N -0.604 120.588 121.223 -0.052 0.000 2.017 357 L HA -0.153 4.189 4.340 0.004 0.000 0.208 357 L C 2.902 179.782 176.870 0.016 0.000 1.073 357 L CA 1.745 56.586 54.840 0.001 0.000 0.745 357 L CB -1.335 40.740 42.059 0.028 0.000 0.894 357 L HN -0.040 nan 8.230 nan 0.000 0.432 358 A N 0.086 122.866 122.820 -0.066 0.000 1.933 358 A HA -0.253 4.069 4.320 0.004 0.000 0.218 358 A C 2.395 179.896 177.584 -0.138 0.000 1.175 358 A CA 1.988 53.992 52.037 -0.055 0.000 0.628 358 A CB -0.434 18.343 19.000 -0.371 0.000 0.814 358 A HN 0.349 nan 8.150 nan 0.000 0.444 359 K N 0.384 120.524 120.400 -0.434 0.000 1.985 359 K HA -0.244 4.078 4.320 0.004 0.000 0.210 359 K C 2.086 178.648 176.600 -0.062 0.000 1.047 359 K CA 1.875 57.942 56.287 -0.368 0.000 0.932 359 K CB -0.319 31.874 32.500 -0.511 0.000 0.716 359 K HN 0.727 nan 8.250 nan 0.000 0.439 360 E N -0.089 120.104 120.200 -0.012 0.000 2.085 360 E HA -0.249 4.103 4.350 0.004 0.000 0.194 360 E C 2.050 178.725 176.600 0.125 0.000 0.994 360 E CA 1.283 57.723 56.400 0.067 0.000 0.801 360 E CB -0.665 29.070 29.700 0.059 0.000 0.743 360 E HN 0.371 nan 8.360 nan 0.000 0.453 361 F N 2.272 122.246 119.950 0.040 0.000 2.046 361 F HA -0.100 4.429 4.527 0.004 0.000 0.297 361 F C 2.023 177.908 175.800 0.142 0.000 1.123 361 F CA 1.500 59.557 58.000 0.095 0.000 1.199 361 F CB -0.345 38.715 39.000 0.100 0.000 0.972 361 F HN -0.073 nan 8.300 nan 0.000 0.474 362 L N -0.029 121.137 121.223 -0.095 0.000 2.265 362 L HA -0.187 4.156 4.340 0.004 0.000 0.215 362 L C 1.880 178.811 176.870 0.102 0.000 1.117 362 L CA 1.245 56.062 54.840 -0.038 0.000 0.782 362 L CB -0.824 41.351 42.059 0.194 0.000 0.914 362 L HN 0.116 nan 8.230 nan 0.000 0.441 363 D N -0.420 120.055 120.400 0.125 0.000 2.123 363 D HA -0.147 4.495 4.640 0.004 0.000 0.200 363 D C 2.354 178.715 176.300 0.101 0.000 0.976 363 D CA 0.944 55.083 54.000 0.232 0.000 0.831 363 D CB 0.026 41.035 40.800 0.348 0.000 0.974 363 D HN 0.347 nan 8.370 nan 0.000 0.469 364 Q N -0.717 119.068 119.800 -0.024 0.000 2.016 364 Q HA -0.170 4.172 4.340 0.004 0.000 0.200 364 Q C 1.967 177.782 176.000 -0.308 0.000 0.978 364 Q CA 0.942 56.688 55.803 -0.096 0.000 0.833 364 Q CB -0.358 28.372 28.738 -0.012 0.000 0.895 364 Q HN 0.346 nan 8.270 nan 0.000 0.427 365 Y N 0.817 120.699 120.300 -0.698 0.000 2.040 365 Y HA -0.362 4.191 4.550 0.004 0.000 0.275 365 Y C 1.897 177.280 175.900 -0.862 0.000 1.171 365 Y CA 1.787 59.142 58.100 -1.241 0.000 1.123 365 Y CB -0.894 36.805 38.460 -1.269 0.000 0.963 365 Y HN 0.108 nan 8.280 nan 0.000 0.493 366 Y N -0.669 119.143 120.300 -0.813 0.000 2.256 366 Y HA -0.227 4.325 4.550 0.004 0.000 0.288 366 Y C 3.105 178.704 175.900 -0.501 0.000 1.155 366 Y CA 1.779 59.402 58.100 -0.795 0.000 1.203 366 Y CB -0.656 37.272 38.460 -0.886 0.000 0.980 366 Y HN 0.209 nan 8.280 nan 0.000 0.530 367 S N -0.715 114.871 115.700 -0.189 0.000 2.368 367 S HA -0.201 4.271 4.470 0.004 0.000 0.224 367 S C 2.362 176.844 174.600 -0.197 0.000 1.029 367 S CA 1.332 59.465 58.200 -0.113 0.000 0.988 367 S CB -0.601 62.511 63.200 -0.147 0.000 0.838 367 S HN 0.620 nan 8.310 nan 0.000 0.462 368 S N 2.094 117.619 115.700 -0.291 0.000 2.399 368 S HA -0.080 4.392 4.470 0.004 0.000 0.231 368 S C 1.664 176.128 174.600 -0.227 0.000 1.022 368 S CA 1.242 59.321 58.200 -0.202 0.000 0.983 368 S CB -0.919 62.188 63.200 -0.155 0.000 0.803 368 S HN 0.757 nan 8.310 nan 0.000 0.480 369 I N -2.039 118.283 120.570 -0.414 0.000 3.810 369 I HA 0.383 4.556 4.170 0.004 0.000 0.322 369 I C -0.107 175.891 176.117 -0.199 0.000 1.288 369 I CA -0.481 60.618 61.300 -0.334 0.000 1.143 369 I CB -0.808 36.865 38.000 -0.544 0.000 1.012 369 I HN 0.029 nan 8.210 nan 0.000 0.423 370 K N 2.155 122.465 120.400 -0.151 0.000 3.419 370 K HA -0.141 4.181 4.320 0.004 0.000 0.272 370 K C -0.272 176.305 176.600 -0.038 0.000 0.973 370 K CA 0.298 56.542 56.287 -0.070 0.000 0.749 370 K CB -0.855 31.615 32.500 -0.051 0.000 1.403 370 K HN 0.470 nan 8.250 nan 0.000 0.456 371 R N 0.362 120.848 120.500 -0.024 0.000 2.599 371 R HA 0.129 4.472 4.340 0.004 0.000 0.451 371 R C -0.557 175.743 176.300 0.001 0.000 0.988 371 R CA -0.468 55.646 56.100 0.022 0.000 1.085 371 R CB -0.107 30.245 30.300 0.086 0.000 1.452 371 R HN 0.196 nan 8.270 nan 0.000 0.596 372 F N 1.149 121.027 119.950 -0.119 0.000 2.529 372 F HA 0.318 4.848 4.527 0.004 0.000 0.365 372 F C 1.550 177.387 175.800 0.062 0.000 1.102 372 F CA 1.832 59.760 58.000 -0.121 0.000 1.271 372 F CB 0.812 39.757 39.000 -0.092 0.000 1.120 372 F HN 0.581 nan 8.300 nan 0.000 0.579 373 G N 2.941 111.578 108.800 -0.273 0.000 2.257 373 G HA2 -0.348 3.614 3.960 0.004 0.000 0.267 373 G HA3 -0.348 3.614 3.960 0.004 0.000 0.267 373 G C 0.583 175.393 174.900 -0.149 0.000 0.984 373 G CA 0.566 45.519 45.100 -0.246 0.000 0.626 373 G HN 1.159 nan 8.290 nan 0.000 0.540 374 S N -0.365 115.279 115.700 -0.094 0.000 2.680 374 S HA 0.300 4.773 4.470 0.004 0.000 0.249 374 S C 1.418 175.936 174.600 -0.136 0.000 1.358 374 S CA 0.951 59.096 58.200 -0.091 0.000 0.963 374 S CB 0.799 63.961 63.200 -0.063 0.000 0.984 374 S HN 0.424 nan 8.310 nan 0.000 0.584 375 K N -0.088 120.250 120.400 -0.104 0.000 2.137 375 K HA 0.083 4.406 4.320 0.004 0.000 0.202 375 K C 2.356 178.882 176.600 -0.124 0.000 1.052 375 K CA 0.833 57.056 56.287 -0.107 0.000 0.961 375 K CB -0.738 31.724 32.500 -0.065 0.000 0.741 375 K HN 0.703 nan 8.250 nan 0.000 0.452 376 A N 0.803 123.562 122.820 -0.101 0.000 1.972 376 A HA -0.210 4.112 4.320 0.004 0.000 0.219 376 A C 1.927 179.330 177.584 -0.302 0.000 1.169 376 A CA 1.721 53.712 52.037 -0.075 0.000 0.635 376 A CB -0.779 18.263 19.000 0.069 0.000 0.810 376 A HN 0.447 nan 8.150 nan 0.000 0.446 377 H N -0.942 117.684 119.070 -0.739 0.000 2.299 377 H HA -0.033 4.525 4.556 0.004 0.000 0.302 377 H C 1.837 176.802 175.328 -0.604 0.000 1.078 377 H CA 2.288 57.608 56.048 -1.213 0.000 1.323 377 H CB -0.318 28.837 29.762 -1.012 0.000 1.381 377 H HN 0.327 nan 8.280 nan 0.000 0.498 378 M N 0.402 119.714 119.600 -0.479 0.000 2.132 378 M HA -0.099 4.384 4.480 0.004 0.000 0.263 378 M C 1.636 177.801 176.300 -0.225 0.000 1.065 378 M CA 1.494 56.550 55.300 -0.406 0.000 1.122 378 M CB -0.232 32.183 32.600 -0.308 0.000 1.365 378 M HN 0.236 nan 8.290 nan 0.000 0.411 379 D N -0.886 119.418 120.400 -0.160 0.000 2.182 379 D HA -0.180 4.463 4.640 0.004 0.000 0.201 379 D C 2.081 178.356 176.300 -0.041 0.000 0.986 379 D CA 0.976 54.927 54.000 -0.082 0.000 0.847 379 D CB -0.304 40.465 40.800 -0.051 0.000 0.942 379 D HN 0.160 nan 8.370 nan 0.000 0.467 380 R N 0.828 121.305 120.500 -0.039 0.000 2.075 380 R HA 0.020 4.363 4.340 0.004 0.000 0.232 380 R C 2.310 178.641 176.300 0.052 0.000 1.126 380 R CA 0.789 56.924 56.100 0.058 0.000 0.963 380 R CB -0.840 29.566 30.300 0.177 0.000 0.858 380 R HN 0.181 nan 8.270 nan 0.000 0.435 381 L N 0.192 121.409 121.223 -0.011 0.000 2.083 381 L HA -0.128 4.214 4.340 0.004 0.000 0.209 381 L C 2.295 179.228 176.870 0.105 0.000 1.083 381 L CA 1.640 56.510 54.840 0.049 0.000 0.752 381 L CB -0.399 41.627 42.059 -0.055 0.000 0.899 381 L HN 0.246 nan 8.230 nan 0.000 0.433 382 E N 0.340 120.542 120.200 0.003 0.000 2.072 382 E HA -0.234 4.118 4.350 0.004 0.000 0.190 382 E C 1.990 178.583 176.600 -0.011 0.000 0.982 382 E CA 1.220 57.604 56.400 -0.027 0.000 0.803 382 E CB 0.032 29.699 29.700 -0.055 0.000 0.755 382 E HN 0.346 nan 8.360 nan 0.000 0.453 383 E N -0.425 119.782 120.200 0.012 0.000 2.058 383 E HA -0.165 4.188 4.350 0.004 0.000 0.194 383 E C 1.984 178.609 176.600 0.043 0.000 0.997 383 E CA 1.620 58.037 56.400 0.029 0.000 0.801 383 E CB 0.072 29.802 29.700 0.050 0.000 0.746 383 E HN 0.180 nan 8.360 nan 0.000 0.450 384 V N 1.498 121.447 119.914 0.059 0.000 2.237 384 V HA -0.285 3.837 4.120 0.004 0.000 0.245 384 V C 2.343 178.467 176.094 0.049 0.000 1.046 384 V CA 2.109 64.420 62.300 0.017 0.000 1.007 384 V CB -0.968 30.797 31.823 -0.096 0.000 0.638 384 V HN 0.372 nan 8.190 nan 0.000 0.445 385 N N 0.364 119.138 118.700 0.124 0.000 2.091 385 N HA -0.247 4.496 4.740 0.004 0.000 0.193 385 N C 1.742 177.153 175.510 -0.166 0.000 1.021 385 N CA 1.985 54.906 53.050 -0.215 0.000 0.862 385 N CB -0.208 37.892 38.487 -0.645 0.000 1.018 385 N HN 0.494 nan 8.380 nan 0.000 0.429 386 K N 0.019 120.362 120.400 -0.094 0.000 2.001 386 K HA -0.162 4.160 4.320 0.004 0.000 0.208 386 K C 2.031 178.619 176.600 -0.021 0.000 1.048 386 K CA 1.447 57.695 56.287 -0.065 0.000 0.932 386 K CB -0.252 32.223 32.500 -0.042 0.000 0.715 386 K HN 0.366 nan 8.250 nan 0.000 0.437 387 E N 1.220 121.430 120.200 0.016 0.000 2.085 387 E HA -0.218 4.135 4.350 0.004 0.000 0.194 387 E C 1.932 178.572 176.600 0.066 0.000 0.994 387 E CA 1.187 57.619 56.400 0.054 0.000 0.801 387 E CB -0.042 29.719 29.700 0.101 0.000 0.743 387 E HN 0.251 nan 8.360 nan 0.000 0.453 388 I N 0.862 121.471 120.570 0.065 0.000 2.179 388 I HA -0.254 3.918 4.170 0.004 0.000 0.242 388 I C 2.703 178.840 176.117 0.034 0.000 1.088 388 I CA 1.555 62.904 61.300 0.082 0.000 1.357 388 I CB -0.385 37.673 38.000 0.097 0.000 1.051 388 I HN 0.295 nan 8.210 nan 0.000 0.409 389 E N 0.925 121.117 120.200 -0.013 0.000 2.118 389 E HA -0.258 4.094 4.350 0.004 0.000 0.195 389 E C 2.174 178.768 176.600 -0.010 0.000 0.992 389 E CA 2.016 58.399 56.400 -0.028 0.000 0.804 389 E CB 0.078 29.738 29.700 -0.066 0.000 0.741 389 E HN 0.555 nan 8.360 nan 0.000 0.458 390 S N -0.898 114.800 115.700 -0.002 0.000 2.421 390 S HA -0.072 4.400 4.470 0.004 0.000 0.224 390 S C 2.104 176.713 174.600 0.014 0.000 1.035 390 S CA 1.013 59.215 58.200 0.003 0.000 0.953 390 S CB -0.078 63.123 63.200 0.003 0.000 0.810 390 S HN 0.361 nan 8.310 nan 0.000 0.497 391 T N -2.553 112.017 114.554 0.027 0.000 3.040 391 T HA 0.408 4.760 4.350 0.004 0.000 0.250 391 T C 1.013 175.734 174.700 0.035 0.000 1.058 391 T CA 0.680 62.798 62.100 0.031 0.000 0.988 391 T CB -0.203 68.691 68.868 0.042 0.000 0.993 391 T HN 0.359 nan 8.240 nan 0.000 0.519 392 S N -0.389 115.336 115.700 0.043 0.000 1.707 392 S HA -0.219 4.253 4.470 0.004 0.000 0.235 392 S C 0.715 175.365 174.600 0.083 0.000 0.875 392 S CA 1.821 60.050 58.200 0.048 0.000 1.437 392 S CB -1.954 61.264 63.200 0.028 0.000 1.819 392 S HN 0.888 nan 8.310 nan 0.000 0.531 393 T N 0.220 114.827 114.554 0.089 0.000 2.850 393 T HA 0.715 5.068 4.350 0.004 0.000 0.269 393 T C -1.336 173.520 174.700 0.259 0.000 1.075 393 T CA 0.364 62.540 62.100 0.126 0.000 0.987 393 T CB 1.201 70.077 68.868 0.013 0.000 1.889 393 T HN 0.988 nan 8.240 nan 0.000 0.584 394 Y N -0.632 119.673 120.300 0.008 0.000 2.527 394 Y HA 0.518 5.070 4.550 0.004 0.000 0.328 394 Y C -1.589 174.328 175.900 0.028 0.000 1.216 394 Y CA -1.320 56.800 58.100 0.032 0.000 1.152 394 Y CB 0.477 38.977 38.460 0.067 0.000 1.342 394 Y HN 0.374 nan 8.280 nan 0.000 0.465 395 Q N 4.119 123.937 119.800 0.030 0.000 2.230 395 Q HA 0.527 4.870 4.340 0.004 0.000 0.253 395 Q C -0.667 175.350 176.000 0.029 0.000 0.919 395 Q CA -0.746 55.028 55.803 -0.048 0.000 0.908 395 Q CB 2.583 31.333 28.738 0.019 0.000 1.245 395 Q HN 0.839 nan 8.270 nan 0.000 0.437 396 L N 1.406 122.615 121.223 -0.023 0.000 2.399 396 L HA 0.357 4.700 4.340 0.004 0.000 0.266 396 L C 0.707 177.609 176.870 0.052 0.000 1.114 396 L CA -0.503 54.378 54.840 0.068 0.000 0.804 396 L CB 0.634 42.716 42.059 0.038 0.000 1.146 396 L HN 0.317 nan 8.230 nan 0.000 0.451 397 K N 0.714 121.145 120.400 0.053 0.000 2.138 397 K HA 0.052 4.374 4.320 0.004 0.000 0.251 397 K C 0.233 176.814 176.600 -0.031 0.000 1.015 397 K CA -0.630 55.664 56.287 0.012 0.000 0.917 397 K CB 0.717 33.220 32.500 0.006 0.000 1.021 397 K HN 0.460 nan 8.250 nan 0.000 0.485 398 D N 0.456 120.836 120.400 -0.032 0.000 2.104 398 D HA -0.179 4.463 4.640 0.004 0.000 0.194 398 D C 1.790 178.052 176.300 -0.064 0.000 0.994 398 D CA 2.016 55.986 54.000 -0.050 0.000 0.830 398 D CB -0.401 40.378 40.800 -0.036 0.000 0.959 398 D HN 0.733 nan 8.370 nan 0.000 0.452 399 T N -1.175 113.337 114.554 -0.069 0.000 2.833 399 T HA -0.133 4.219 4.350 0.004 0.000 0.269 399 T C 1.668 176.248 174.700 -0.199 0.000 1.054 399 T CA 1.075 63.125 62.100 -0.083 0.000 1.135 399 T CB -0.302 68.537 68.868 -0.049 0.000 0.869 399 T HN 0.278 nan 8.240 nan 0.000 0.466 400 E N 0.731 120.758 120.200 -0.287 0.000 2.076 400 E HA 0.077 4.430 4.350 0.004 0.000 0.190 400 E C 2.116 178.750 176.600 0.056 0.000 0.979 400 E CA 0.565 56.805 56.400 -0.266 0.000 0.807 400 E CB -0.260 29.359 29.700 -0.134 0.000 0.761 400 E HN 0.290 nan 8.360 nan 0.000 0.454 401 L N 1.492 122.698 121.223 -0.027 0.000 1.994 401 L HA -0.166 4.177 4.340 0.004 0.000 0.208 401 L C 2.175 179.007 176.870 -0.063 0.000 1.071 401 L CA 1.535 56.320 54.840 -0.092 0.000 0.745 401 L CB -0.256 41.704 42.059 -0.166 0.000 0.892 401 L HN 0.093 nan 8.230 nan 0.000 0.431 402 I N -1.711 118.837 120.570 -0.037 0.000 2.208 402 I HA -0.362 3.810 4.170 0.004 0.000 0.245 402 I C 2.410 178.589 176.117 0.103 0.000 1.097 402 I CA 1.776 63.074 61.300 -0.004 0.000 1.363 402 I CB -0.614 37.383 38.000 -0.004 0.000 1.051 402 I HN 0.359 nan 8.210 nan 0.000 0.413 403 Y N 1.804 122.137 120.300 0.054 0.000 2.200 403 Y HA -0.129 4.423 4.550 0.004 0.000 0.290 403 Y C 2.397 178.471 175.900 0.290 0.000 1.137 403 Y CA 1.526 59.741 58.100 0.191 0.000 1.163 403 Y CB -0.785 37.738 38.460 0.105 0.000 0.988 403 Y HN 0.054 nan 8.280 nan 0.000 0.518 404 G N -0.050 108.847 108.800 0.161 0.000 2.404 404 G HA2 -0.243 3.719 3.960 0.004 0.000 0.215 404 G HA3 -0.243 3.719 3.960 0.004 0.000 0.215 404 G C 1.851 176.697 174.900 -0.089 0.000 1.174 404 G CA 1.034 46.155 45.100 0.035 0.000 0.780 404 G HN 0.612 nan 8.290 nan 0.000 0.537 405 A N 0.952 123.717 122.820 -0.090 0.000 1.883 405 A HA -0.079 4.243 4.320 0.004 0.000 0.217 405 A C 2.300 179.912 177.584 0.046 0.000 1.186 405 A CA 2.110 54.094 52.037 -0.087 0.000 0.624 405 A CB -0.433 18.526 19.000 -0.067 0.000 0.822 405 A HN 0.380 nan 8.150 nan 0.000 0.444 406 K N -1.368 119.100 120.400 0.112 0.000 2.097 406 K HA -0.142 4.180 4.320 0.004 0.000 0.206 406 K C 1.950 178.618 176.600 0.114 0.000 1.049 406 K CA 1.421 57.854 56.287 0.243 0.000 0.933 406 K CB -0.283 32.378 32.500 0.267 0.000 0.717 406 K HN 0.648 nan 8.250 nan 0.000 0.442 407 H N -0.529 118.485 119.070 -0.094 0.000 2.470 407 H HA 0.074 4.633 4.556 0.004 0.000 0.289 407 H C 2.024 177.226 175.328 -0.210 0.000 1.033 407 H CA 0.937 56.823 56.048 -0.271 0.000 1.331 407 H CB 0.292 29.792 29.762 -0.436 0.000 1.414 407 H HN 0.223 nan 8.280 nan 0.000 0.545 408 A N 1.225 123.958 122.820 -0.145 0.000 1.902 408 A HA -0.190 4.133 4.320 0.004 0.000 0.217 408 A C 2.208 179.794 177.584 0.002 0.000 1.181 408 A CA 1.254 53.087 52.037 -0.340 0.000 0.623 408 A CB -0.850 17.573 19.000 -0.962 0.000 0.818 408 A HN 0.501 nan 8.150 nan 0.000 0.443 409 W N 0.949 122.257 121.300 0.014 0.000 2.354 409 W HA -0.125 4.538 4.660 0.004 0.000 0.315 409 W C 2.324 178.807 176.519 -0.060 0.000 1.206 409 W CA 1.561 58.963 57.345 0.095 0.000 1.290 409 W CB -0.809 28.685 29.460 0.056 0.000 1.152 409 W HN 0.359 nan 8.180 nan 0.000 0.489 410 R N 0.374 120.778 120.500 -0.159 0.000 2.170 410 R HA -0.193 4.149 4.340 0.004 0.000 0.242 410 R C 1.417 177.510 176.300 -0.344 0.000 1.145 410 R CA 1.819 57.567 56.100 -0.586 0.000 0.984 410 R CB -0.468 29.032 30.300 -1.333 0.000 0.869 410 R HN 0.129 nan 8.270 nan 0.000 0.455 411 N N 0.094 118.678 118.700 -0.193 0.000 2.336 411 N HA 0.033 4.775 4.740 0.004 0.000 0.189 411 N C -0.395 175.072 175.510 -0.072 0.000 1.113 411 N CA 0.546 53.511 53.050 -0.141 0.000 0.858 411 N CB 0.672 39.089 38.487 -0.117 0.000 0.970 411 N HN 0.132 nan 8.380 nan 0.000 0.471 412 A N 1.276 124.110 122.820 0.024 0.000 2.639 412 A HA 0.131 4.454 4.320 0.004 0.000 0.295 412 A C 1.431 179.014 177.584 -0.003 0.000 1.443 412 A CA -0.158 51.904 52.037 0.042 0.000 1.117 412 A CB -0.355 18.730 19.000 0.143 0.000 1.098 412 A HN 0.292 nan 8.150 nan 0.000 0.552 413 S N 2.534 118.191 115.700 -0.071 0.000 2.465 413 S HA -0.184 4.289 4.470 0.004 0.000 0.241 413 S C 1.389 175.960 174.600 -0.049 0.000 1.000 413 S CA 1.260 59.420 58.200 -0.067 0.000 0.964 413 S CB -0.203 62.924 63.200 -0.122 0.000 0.763 413 S HN 0.763 nan 8.310 nan 0.000 0.512 414 R N -0.441 120.003 120.500 -0.094 0.000 2.359 414 R HA 0.302 4.644 4.340 0.004 0.000 0.231 414 R C -0.214 176.109 176.300 0.040 0.000 0.913 414 R CA -0.131 55.938 56.100 -0.051 0.000 1.075 414 R CB -0.007 30.102 30.300 -0.318 0.000 1.087 414 R HN 0.378 nan 8.270 nan 0.000 0.515 415 C N 0.471 119.780 119.300 0.015 0.000 2.264 415 C HA 0.248 4.711 4.460 0.004 0.000 0.324 415 C C 1.781 176.731 174.990 -0.065 0.000 1.267 415 C CA -0.680 58.364 59.018 0.044 0.000 1.618 415 C CB 0.714 28.555 27.740 0.168 0.000 2.278 415 C HN 0.293 nan 8.230 nan 0.000 0.499 416 V N 5.716 125.529 119.914 -0.170 0.000 3.129 416 V HA 0.204 4.326 4.120 0.004 0.000 0.259 416 V C 1.774 177.867 176.094 -0.001 0.000 1.116 416 V CA 2.083 64.148 62.300 -0.392 0.000 1.127 416 V CB -0.038 31.570 31.823 -0.358 0.000 0.742 416 V HN 1.053 nan 8.190 nan 0.000 0.474 417 G N -0.613 108.232 108.800 0.075 0.000 3.440 417 G HA2 0.057 4.019 3.960 0.004 0.000 0.263 417 G HA3 0.057 4.019 3.960 0.004 0.000 0.263 417 G C 1.170 176.131 174.900 0.102 0.000 1.236 417 G CA -0.370 44.792 45.100 0.103 0.000 0.927 417 G HN 0.412 nan 8.290 nan 0.000 0.530 418 R N -0.190 120.348 120.500 0.064 0.000 2.328 418 R HA 0.118 4.461 4.340 0.004 0.000 0.207 418 R C 1.976 177.831 176.300 -0.742 0.000 1.056 418 R CA 0.100 56.022 56.100 -0.298 0.000 1.016 418 R CB -0.116 30.141 30.300 -0.072 0.000 0.872 418 R HN 0.470 nan 8.270 nan 0.000 0.471 419 I N 0.885 121.097 120.570 -0.597 0.000 2.567 419 I HA -0.256 3.917 4.170 0.004 0.000 0.257 419 I C 1.334 177.243 176.117 -0.346 0.000 1.184 419 I CA 1.302 62.283 61.300 -0.532 0.000 1.451 419 I CB 0.171 38.100 38.000 -0.118 0.000 1.089 419 I HN 0.222 nan 8.210 nan 0.000 0.441 420 Q N 0.484 120.064 119.800 -0.367 0.000 2.425 420 Q HA -0.119 4.223 4.340 0.004 0.000 0.204 420 Q C 1.735 177.232 176.000 -0.838 0.000 0.933 420 Q CA 0.641 56.224 55.803 -0.367 0.000 0.939 420 Q CB -0.282 28.409 28.738 -0.078 0.000 1.044 420 Q HN 0.781 nan 8.270 nan 0.000 0.513 421 W N 1.849 122.262 121.300 -1.480 0.000 2.274 421 W HA -0.320 4.343 4.660 0.004 0.000 0.314 421 W C 1.456 177.555 176.519 -0.701 0.000 1.254 421 W CA 1.762 58.054 57.345 -1.755 0.000 1.265 421 W CB -1.428 27.274 29.460 -1.263 0.000 1.141 421 W HN 0.161 nan 8.180 nan 0.000 0.505 422 S N 1.169 115.870 115.700 -1.665 0.000 2.399 422 S HA -0.133 4.339 4.470 0.004 0.000 0.231 422 S C 0.925 175.174 174.600 -0.584 0.000 1.022 422 S CA 1.158 58.501 58.200 -1.428 0.000 0.983 422 S CB -0.583 61.779 63.200 -1.397 0.000 0.803 422 S HN 0.338 nan 8.310 nan 0.000 0.480 423 K N 1.556 121.734 120.400 -0.370 0.000 2.265 423 K HA 0.492 4.815 4.320 0.004 0.000 0.242 423 K C -1.175 175.464 176.600 0.064 0.000 1.137 423 K CA -0.279 55.940 56.287 -0.113 0.000 1.082 423 K CB 0.530 33.006 32.500 -0.039 0.000 1.731 423 K HN 0.190 nan 8.250 nan 0.000 0.392 424 L N 1.496 122.753 121.223 0.056 0.000 2.385 424 L HA 0.315 4.657 4.340 0.004 0.000 0.273 424 L C -1.094 175.757 176.870 -0.031 0.000 0.990 424 L CA -0.635 54.283 54.840 0.131 0.000 0.821 424 L CB 1.925 44.138 42.059 0.257 0.000 1.279 424 L HN 0.271 nan 8.230 nan 0.000 0.412 425 Q N 3.190 122.928 119.800 -0.103 0.000 2.349 425 Q HA 0.495 4.838 4.340 0.004 0.000 0.254 425 Q C -1.535 174.119 176.000 -0.577 0.000 0.980 425 Q CA -0.185 55.385 55.803 -0.388 0.000 0.924 425 Q CB 1.060 29.491 28.738 -0.513 0.000 1.209 425 Q HN 0.526 nan 8.270 nan 0.000 0.445 426 V N 5.956 125.545 119.914 -0.542 0.000 2.364 426 V HA 0.401 4.523 4.120 0.004 0.000 0.272 426 V C -0.549 175.178 176.094 -0.612 0.000 1.036 426 V CA -0.519 61.510 62.300 -0.452 0.000 0.880 426 V CB 0.227 31.903 31.823 -0.246 0.000 0.991 426 V HN 0.611 nan 8.190 nan 0.000 0.460 427 F N 2.508 122.323 119.950 -0.224 0.000 2.404 427 F HA 0.372 4.902 4.527 0.004 0.000 0.354 427 F C 0.565 176.213 175.800 -0.253 0.000 1.122 427 F CA -0.910 56.963 58.000 -0.212 0.000 1.080 427 F CB 1.113 39.995 39.000 -0.197 0.000 1.131 427 F HN 0.412 nan 8.300 nan 0.000 0.471 428 D N 3.203 123.575 120.400 -0.047 0.000 2.393 428 D HA 0.325 4.968 4.640 0.004 0.000 0.232 428 D C 0.244 176.401 176.300 -0.239 0.000 1.192 428 D CA 0.176 54.084 54.000 -0.152 0.000 0.882 428 D CB 1.174 41.920 40.800 -0.090 0.000 1.038 428 D HN 0.642 nan 8.370 nan 0.000 0.499 429 A N 4.508 127.009 122.820 -0.533 0.000 2.545 429 A HA 0.125 4.448 4.320 0.004 0.000 0.277 429 A C 1.714 179.004 177.584 -0.491 0.000 1.301 429 A CA -0.313 51.139 52.037 -0.976 0.000 0.935 429 A CB 0.025 17.975 19.000 -1.749 0.000 1.093 429 A HN 0.510 nan 8.150 nan 0.000 0.519 430 R N 0.772 121.113 120.500 -0.266 0.000 2.285 430 R HA -0.090 4.253 4.340 0.004 0.000 0.213 430 R C 0.696 176.947 176.300 -0.082 0.000 1.068 430 R CA 1.291 57.301 56.100 -0.149 0.000 1.004 430 R CB 0.011 30.261 30.300 -0.084 0.000 0.873 430 R HN 0.708 nan 8.270 nan 0.000 0.467 431 D N -0.505 119.886 120.400 -0.015 0.000 2.339 431 D HA -0.058 4.584 4.640 0.004 0.000 0.217 431 D C 0.487 176.874 176.300 0.145 0.000 1.050 431 D CA -0.159 53.882 54.000 0.069 0.000 0.856 431 D CB -0.441 40.421 40.800 0.105 0.000 0.922 431 D HN 0.022 nan 8.370 nan 0.000 0.518 432 C N 1.933 121.333 119.300 0.167 0.000 2.662 432 C HA 0.304 4.766 4.460 0.004 0.000 0.420 432 C C 1.917 177.100 174.990 0.322 0.000 1.314 432 C CA 0.980 60.193 59.018 0.324 0.000 1.963 432 C CB 0.053 28.052 27.740 0.431 0.000 2.686 432 C HN 0.534 nan 8.230 nan 0.000 0.609 433 T N 0.468 115.240 114.554 0.363 0.000 3.009 433 T HA 0.274 4.627 4.350 0.004 0.000 0.267 433 T C 0.258 175.130 174.700 0.287 0.000 0.942 433 T CA 0.610 62.940 62.100 0.382 0.000 0.883 433 T CB -0.163 68.848 68.868 0.239 0.000 1.192 433 T HN 0.958 nan 8.240 nan 0.000 0.524 434 T N -1.953 112.746 114.554 0.241 0.000 2.865 434 T HA 0.806 5.159 4.350 0.004 0.000 0.294 434 T C 1.435 176.205 174.700 0.117 0.000 1.119 434 T CA -0.188 61.997 62.100 0.142 0.000 1.007 434 T CB 1.379 70.349 68.868 0.169 0.000 1.225 434 T HN 0.089 nan 8.240 nan 0.000 0.515 435 A N 0.272 123.147 122.820 0.092 0.000 1.908 435 A HA -0.070 4.253 4.320 0.004 0.000 0.218 435 A C 2.003 179.564 177.584 -0.038 0.000 1.181 435 A CA 2.080 54.156 52.037 0.065 0.000 0.627 435 A CB -1.595 17.527 19.000 0.204 0.000 0.818 435 A HN 1.016 nan 8.150 nan 0.000 0.445 436 H N -0.719 118.395 119.070 0.074 0.000 2.352 436 H HA -0.051 4.507 4.556 0.004 0.000 0.299 436 H C 2.380 177.683 175.328 -0.041 0.000 1.097 436 H CA 1.725 57.736 56.048 -0.062 0.000 1.311 436 H CB -0.389 29.455 29.762 0.136 0.000 1.377 436 H HN 0.492 nan 8.280 nan 0.000 0.504 437 G N 0.016 108.932 108.800 0.193 0.000 2.440 437 G HA2 -0.297 3.665 3.960 0.004 0.000 0.218 437 G HA3 -0.297 3.665 3.960 0.004 0.000 0.218 437 G C 1.616 176.676 174.900 0.267 0.000 1.154 437 G CA 1.163 46.393 45.100 0.217 0.000 0.767 437 G HN 0.314 nan 8.290 nan 0.000 0.552 438 M N -0.659 119.031 119.600 0.150 0.000 2.159 438 M HA 0.085 4.567 4.480 0.004 0.000 0.263 438 M C 2.252 178.590 176.300 0.063 0.000 1.063 438 M CA 1.027 56.367 55.300 0.066 0.000 1.110 438 M CB -0.305 32.109 32.600 -0.310 0.000 1.374 438 M HN 0.314 nan 8.290 nan 0.000 0.411 439 F N 1.101 120.848 119.950 -0.338 0.000 2.102 439 F HA -0.269 4.260 4.527 0.004 0.000 0.298 439 F C 2.117 177.813 175.800 -0.174 0.000 1.105 439 F CA 1.774 59.516 58.000 -0.430 0.000 1.239 439 F CB -0.183 38.236 39.000 -0.970 0.000 0.991 439 F HN 0.149 nan 8.300 nan 0.000 0.474 440 N N -0.375 118.208 118.700 -0.196 0.000 2.084 440 N HA -0.255 4.487 4.740 0.004 0.000 0.190 440 N C 1.801 177.156 175.510 -0.258 0.000 1.030 440 N CA 1.980 54.863 53.050 -0.280 0.000 0.849 440 N CB -0.721 37.663 38.487 -0.172 0.000 1.012 440 N HN 0.473 nan 8.380 nan 0.000 0.423 441 Y N 0.428 120.689 120.300 -0.065 0.000 2.165 441 Y HA -0.104 4.449 4.550 0.004 0.000 0.286 441 Y C 2.200 178.061 175.900 -0.065 0.000 1.155 441 Y CA 1.123 59.210 58.100 -0.021 0.000 1.164 441 Y CB -0.059 38.532 38.460 0.219 0.000 0.978 441 Y HN 0.133 nan 8.280 nan 0.000 0.513 442 I N -1.611 119.036 120.570 0.128 0.000 2.252 442 I HA -0.349 3.823 4.170 0.004 0.000 0.245 442 I C 2.342 178.383 176.117 -0.127 0.000 1.102 442 I CA 0.885 62.198 61.300 0.020 0.000 1.385 442 I CB -0.554 37.445 38.000 -0.002 0.000 1.064 442 I HN 0.327 nan 8.210 nan 0.000 0.414 443 C N 1.068 120.174 119.300 -0.324 0.000 2.413 443 C HA -0.158 4.305 4.460 0.004 0.000 0.276 443 C C 2.583 177.453 174.990 -0.200 0.000 1.248 443 C CA 0.977 59.786 59.018 -0.348 0.000 1.742 443 C CB -1.408 25.981 27.740 -0.586 0.000 2.017 443 C HN 0.558 nan 8.230 nan 0.000 0.481 444 N N -0.341 118.232 118.700 -0.213 0.000 2.270 444 N HA -0.109 4.633 4.740 0.004 0.000 0.181 444 N C 1.629 177.013 175.510 -0.210 0.000 1.016 444 N CA 0.930 53.849 53.050 -0.218 0.000 0.870 444 N CB -0.714 37.584 38.487 -0.315 0.000 0.979 444 N HN 0.650 nan 8.380 nan 0.000 0.431 445 H N 1.324 120.211 119.070 -0.304 0.000 2.326 445 H HA 0.053 4.611 4.556 0.004 0.000 0.301 445 H C 1.889 177.209 175.328 -0.014 0.000 1.081 445 H CA 0.997 56.918 56.048 -0.212 0.000 1.334 445 H CB -0.154 29.541 29.762 -0.111 0.000 1.385 445 H HN -0.112 nan 8.280 nan 0.000 0.504 446 V N 1.236 121.257 119.914 0.178 0.000 2.343 446 V HA -0.207 3.916 4.120 0.004 0.000 0.247 446 V C 2.769 178.922 176.094 0.098 0.000 1.051 446 V CA 2.103 64.473 62.300 0.116 0.000 1.036 446 V CB -0.464 31.354 31.823 -0.008 0.000 0.654 446 V HN 0.313 nan 8.190 nan 0.000 0.451 447 K N -0.883 119.546 120.400 0.048 0.000 2.001 447 K HA -0.222 4.100 4.320 0.004 0.000 0.208 447 K C 2.282 178.925 176.600 0.071 0.000 1.048 447 K CA 1.975 58.283 56.287 0.034 0.000 0.932 447 K CB -0.385 32.113 32.500 -0.003 0.000 0.715 447 K HN 0.519 nan 8.250 nan 0.000 0.437 448 Y N 0.829 121.126 120.300 -0.004 0.000 2.097 448 Y HA -0.285 4.268 4.550 0.004 0.000 0.282 448 Y C 1.967 177.920 175.900 0.089 0.000 1.152 448 Y CA 1.948 60.077 58.100 0.048 0.000 1.136 448 Y CB -0.458 38.058 38.460 0.092 0.000 0.975 448 Y HN 0.162 nan 8.280 nan 0.000 0.498 449 A N -0.459 122.541 122.820 0.301 0.000 1.902 449 A HA -0.194 4.128 4.320 0.004 0.000 0.217 449 A C 2.212 179.856 177.584 0.099 0.000 1.181 449 A CA 2.355 54.535 52.037 0.239 0.000 0.623 449 A CB -1.400 17.821 19.000 0.368 0.000 0.818 449 A HN 0.553 nan 8.150 nan 0.000 0.443 450 T N -0.695 113.910 114.554 0.085 0.000 2.674 450 T HA -0.139 4.213 4.350 0.004 0.000 0.265 450 T C 1.047 175.740 174.700 -0.011 0.000 1.039 450 T CA 1.260 63.392 62.100 0.053 0.000 1.150 450 T CB -0.508 68.388 68.868 0.047 0.000 0.864 450 T HN 0.758 nan 8.240 nan 0.000 0.427 451 N N 0.538 119.203 118.700 -0.057 0.000 2.735 451 N HA -0.258 4.485 4.740 0.004 0.000 0.248 451 N C -0.453 175.019 175.510 -0.063 0.000 1.083 451 N CA 0.525 53.517 53.050 -0.096 0.000 0.703 451 N CB -0.721 37.674 38.487 -0.155 0.000 1.005 451 N HN 0.458 nan 8.380 nan 0.000 0.550 452 K N -2.842 117.534 120.400 -0.041 0.000 3.341 452 K HA -0.254 4.069 4.320 0.004 0.000 0.305 452 K C 0.924 177.497 176.600 -0.045 0.000 1.270 452 K CA 1.055 57.319 56.287 -0.038 0.000 0.897 452 K CB -1.699 30.777 32.500 -0.041 0.000 1.264 452 K HN 0.838 nan 8.250 nan 0.000 0.468 453 G N 0.570 109.347 108.800 -0.039 0.000 2.316 453 G HA2 -0.288 3.674 3.960 0.004 0.000 0.203 453 G HA3 -0.288 3.674 3.960 0.004 0.000 0.203 453 G C -0.218 174.652 174.900 -0.049 0.000 0.999 453 G CA 0.030 45.102 45.100 -0.046 0.000 0.649 453 G HN 0.403 nan 8.290 nan 0.000 0.489 454 N N 1.743 120.404 118.700 -0.065 0.000 2.868 454 N HA 0.438 5.180 4.740 0.004 0.000 0.252 454 N C 0.634 176.099 175.510 -0.076 0.000 1.130 454 N CA -0.486 52.508 53.050 -0.093 0.000 1.026 454 N CB -0.106 38.325 38.487 -0.095 0.000 1.335 454 N HN 0.323 nan 8.380 nan 0.000 0.516 455 L N 2.262 123.458 121.223 -0.044 0.000 2.483 455 L HA 0.207 4.549 4.340 0.004 0.000 0.276 455 L C 0.652 177.606 176.870 0.140 0.000 1.213 455 L CA 0.244 55.132 54.840 0.079 0.000 0.843 455 L CB 0.337 42.535 42.059 0.233 0.000 1.107 455 L HN 0.427 nan 8.230 nan 0.000 0.487 456 R N 1.097 121.724 120.500 0.213 0.000 2.686 456 R HA 0.387 4.730 4.340 0.004 0.000 0.283 456 R C -0.817 175.691 176.300 0.347 0.000 0.978 456 R CA -0.706 55.559 56.100 0.274 0.000 0.897 456 R CB 2.225 32.570 30.300 0.076 0.000 1.192 456 R HN 0.564 nan 8.270 nan 0.000 0.457 457 S N 0.891 116.795 115.700 0.339 0.000 2.585 457 S HA 0.618 5.090 4.470 0.004 0.000 0.273 457 S C -0.407 174.290 174.600 0.162 0.000 1.339 457 S CA -0.105 58.201 58.200 0.177 0.000 1.028 457 S CB 1.288 64.563 63.200 0.125 0.000 0.906 457 S HN 0.696 nan 8.310 nan 0.000 0.528 458 A N 1.784 124.650 122.820 0.078 0.000 2.583 458 A HA 0.711 5.033 4.320 0.004 0.000 0.292 458 A C -1.519 176.112 177.584 0.078 0.000 1.045 458 A CA -0.622 51.396 52.037 -0.031 0.000 0.672 458 A CB 0.843 19.789 19.000 -0.090 0.000 1.283 458 A HN 0.802 nan 8.150 nan 0.000 0.419 459 I N 0.541 121.142 120.570 0.051 0.000 2.752 459 I HA 0.656 4.829 4.170 0.004 0.000 0.295 459 I C -1.188 175.051 176.117 0.202 0.000 1.219 459 I CA -0.161 61.303 61.300 0.273 0.000 1.030 459 I CB 2.394 40.491 38.000 0.162 0.000 1.259 459 I HN 0.640 nan 8.210 nan 0.000 0.423 460 T N 7.821 122.530 114.554 0.258 0.000 2.779 460 T HA 0.563 4.916 4.350 0.004 0.000 0.280 460 T C -0.280 174.220 174.700 -0.334 0.000 0.987 460 T CA -0.254 61.823 62.100 -0.039 0.000 0.966 460 T CB 0.900 69.714 68.868 -0.090 0.000 0.933 460 T HN 0.300 nan 8.240 nan 0.000 0.442 461 I N 4.154 124.447 120.570 -0.462 0.000 2.328 461 I HA 0.391 4.564 4.170 0.004 0.000 0.287 461 I C -0.388 175.392 176.117 -0.560 0.000 1.012 461 I CA -0.653 60.376 61.300 -0.452 0.000 1.195 461 I CB 0.595 38.302 38.000 -0.488 0.000 1.350 461 I HN 0.457 nan 8.210 nan 0.000 0.464 462 F N 6.614 126.492 119.950 -0.120 0.000 2.348 462 F HA 0.425 4.955 4.527 0.004 0.000 0.308 462 F C -1.840 173.860 175.800 -0.166 0.000 1.175 462 F CA -2.293 55.593 58.000 -0.189 0.000 1.080 462 F CB -0.254 38.701 39.000 -0.076 0.000 1.341 462 F HN 0.222 nan 8.300 nan 0.000 0.518 463 P HA -0.031 nan 4.420 nan 0.000 0.261 463 P C -1.067 176.169 177.300 -0.106 0.000 1.173 463 P CA 0.052 62.941 63.100 -0.353 0.000 0.760 463 P CB 0.140 31.248 31.700 -0.985 0.000 0.783 464 Q N 3.318 123.047 119.800 -0.119 0.000 2.394 464 Q HA 0.162 4.504 4.340 0.004 0.000 0.248 464 Q C 0.160 176.010 176.000 -0.251 0.000 0.992 464 Q CA -0.614 54.895 55.803 -0.490 0.000 0.888 464 Q CB 0.876 29.037 28.738 -0.962 0.000 1.257 464 Q HN 0.329 nan 8.270 nan 0.000 0.462 465 R N 0.647 121.009 120.500 -0.229 0.000 2.679 465 R HA -0.001 4.341 4.340 0.004 0.000 0.268 465 R C 0.226 176.474 176.300 -0.087 0.000 1.044 465 R CA 1.091 57.144 56.100 -0.078 0.000 1.105 465 R CB 0.536 30.794 30.300 -0.070 0.000 0.989 465 R HN 1.005 nan 8.270 nan 0.000 0.447 466 T N -1.023 113.524 114.554 -0.012 0.000 3.518 466 T HA 0.008 4.360 4.350 0.004 0.000 0.211 466 T C 0.852 175.551 174.700 -0.002 0.000 0.940 466 T CA 0.249 62.331 62.100 -0.030 0.000 1.307 466 T CB -0.249 68.587 68.868 -0.052 0.000 1.392 466 T HN 0.715 nan 8.240 nan 0.000 0.382 467 D N 0.838 121.262 120.400 0.041 0.000 2.363 467 D HA 0.310 4.953 4.640 0.004 0.000 0.214 467 D C 1.577 177.934 176.300 0.095 0.000 1.093 467 D CA 0.488 54.528 54.000 0.067 0.000 0.837 467 D CB -0.362 40.489 40.800 0.085 0.000 0.948 467 D HN 0.929 nan 8.370 nan 0.000 0.507 468 G N 0.929 109.789 108.800 0.100 0.000 2.184 468 G HA2 -0.393 3.569 3.960 0.004 0.000 0.264 468 G HA3 -0.393 3.569 3.960 0.004 0.000 0.264 468 G C 1.028 175.983 174.900 0.091 0.000 0.975 468 G CA 0.677 45.825 45.100 0.080 0.000 0.642 468 G HN 0.488 nan 8.290 nan 0.000 0.536 469 K N -0.854 119.639 120.400 0.155 0.000 2.354 469 K HA 0.231 4.553 4.320 0.004 0.000 0.194 469 K C 0.801 177.329 176.600 -0.119 0.000 1.038 469 K CA 0.546 56.855 56.287 0.037 0.000 1.052 469 K CB 0.333 32.855 32.500 0.037 0.000 0.861 469 K HN 0.502 nan 8.250 nan 0.000 0.535 470 H N 0.536 119.637 119.070 0.051 0.000 2.475 470 H HA 0.191 4.749 4.556 0.004 0.000 0.276 470 H C -0.909 174.480 175.328 0.102 0.000 1.126 470 H CA -0.867 55.217 56.048 0.060 0.000 1.023 470 H CB 0.012 29.828 29.762 0.090 0.000 1.669 470 H HN -0.001 nan 8.280 nan 0.000 0.573 471 D N 0.398 120.896 120.400 0.164 0.000 2.449 471 D HA -0.020 4.622 4.640 0.004 0.000 0.236 471 D C -0.105 176.287 176.300 0.153 0.000 1.149 471 D CA 0.554 54.670 54.000 0.193 0.000 0.878 471 D CB 0.529 41.396 40.800 0.111 0.000 1.198 471 D HN 0.097 nan 8.370 nan 0.000 0.446 472 F N 1.922 121.904 119.950 0.054 0.000 2.415 472 F HA 0.397 4.926 4.527 0.004 0.000 0.348 472 F C 0.810 176.635 175.800 0.042 0.000 1.119 472 F CA -0.426 57.589 58.000 0.025 0.000 1.069 472 F CB 0.907 39.930 39.000 0.038 0.000 1.124 472 F HN -0.146 nan 8.300 nan 0.000 0.472 473 R N 1.992 122.572 120.500 0.133 0.000 2.725 473 R HA 0.586 4.928 4.340 0.004 0.000 0.277 473 R C -1.644 174.785 176.300 0.215 0.000 0.987 473 R CA -1.002 55.203 56.100 0.176 0.000 0.901 473 R CB 2.190 32.597 30.300 0.179 0.000 1.207 473 R HN 0.341 nan 8.270 nan 0.000 0.463 474 V N 2.958 122.989 119.914 0.195 0.000 2.328 474 V HA 0.149 4.271 4.120 0.004 0.000 0.278 474 V C 0.331 176.607 176.094 0.304 0.000 1.021 474 V CA -0.484 61.928 62.300 0.188 0.000 0.838 474 V CB 1.154 33.029 31.823 0.087 0.000 0.999 474 V HN 0.731 nan 8.190 nan 0.000 0.447 475 W N 2.463 123.811 121.300 0.081 0.000 2.425 475 W HA -0.024 4.638 4.660 0.004 0.000 0.277 475 W C 1.080 177.642 176.519 0.071 0.000 1.231 475 W CA -0.110 57.372 57.345 0.228 0.000 1.248 475 W CB -0.683 29.053 29.460 0.460 0.000 1.117 475 W HN 0.524 nan 8.180 nan 0.000 0.568 476 N N -0.069 118.633 118.700 0.004 0.000 2.453 476 N HA 0.014 4.756 4.740 0.004 0.000 0.253 476 N C 1.275 176.598 175.510 -0.312 0.000 1.252 476 N CA 0.868 53.580 53.050 -0.564 0.000 0.917 476 N CB 0.601 38.843 38.487 -0.409 0.000 1.117 476 N HN -0.141 nan 8.380 nan 0.000 0.442 477 S N 0.185 115.677 115.700 -0.348 0.000 2.425 477 S HA -0.010 4.463 4.470 0.004 0.000 0.225 477 S C 0.281 174.763 174.600 -0.197 0.000 1.024 477 S CA 0.598 58.686 58.200 -0.186 0.000 0.951 477 S CB 0.028 63.165 63.200 -0.106 0.000 0.796 477 S HN 0.621 nan 8.310 nan 0.000 0.498 478 Q N -0.433 119.228 119.800 -0.233 0.000 2.397 478 Q HA 0.511 4.854 4.340 0.004 0.000 0.275 478 Q C 0.208 176.037 176.000 -0.285 0.000 1.090 478 Q CA -0.460 55.196 55.803 -0.245 0.000 0.809 478 Q CB 2.091 30.721 28.738 -0.180 0.000 1.362 478 Q HN 0.105 nan 8.270 nan 0.000 0.431 479 L N 0.915 121.967 121.223 -0.285 0.000 2.131 479 L HA -0.010 4.332 4.340 0.004 0.000 0.210 479 L C 0.528 177.217 176.870 -0.302 0.000 1.092 479 L CA 1.313 56.001 54.840 -0.254 0.000 0.759 479 L CB -0.085 41.825 42.059 -0.249 0.000 0.903 479 L HN 0.501 nan 8.230 nan 0.000 0.435 480 I N -0.425 119.875 120.570 -0.450 0.000 2.465 480 I HA 0.402 4.574 4.170 0.004 0.000 0.291 480 I C -0.298 175.213 176.117 -1.010 0.000 1.014 480 I CA -0.451 60.448 61.300 -0.669 0.000 1.093 480 I CB 1.880 39.432 38.000 -0.746 0.000 1.267 480 I HN 0.050 nan 8.210 nan 0.000 0.431 481 R N 4.324 124.332 120.500 -0.819 0.000 2.664 481 R HA 0.374 4.716 4.340 0.004 0.000 0.260 481 R C -1.771 174.294 176.300 -0.392 0.000 1.062 481 R CA -0.956 54.760 56.100 -0.640 0.000 0.902 481 R CB 2.288 32.417 30.300 -0.285 0.000 1.258 481 R HN 0.441 nan 8.270 nan 0.000 0.465 482 Y N 0.591 120.919 120.300 0.047 0.000 2.304 482 Y HA 0.434 4.986 4.550 0.004 0.000 0.327 482 Y C 0.985 176.970 175.900 0.142 0.000 1.209 482 Y CA -0.563 57.634 58.100 0.161 0.000 1.299 482 Y CB 1.189 39.854 38.460 0.342 0.000 1.249 482 Y HN 0.597 nan 8.280 nan 0.000 0.519 483 A N 1.605 124.597 122.820 0.287 0.000 2.351 483 A HA 0.637 4.960 4.320 0.004 0.000 0.257 483 A C 0.339 177.838 177.584 -0.141 0.000 1.087 483 A CA 0.180 52.227 52.037 0.017 0.000 0.798 483 A CB -0.030 18.969 19.000 -0.001 0.000 1.033 483 A HN 0.875 nan 8.150 nan 0.000 0.488 484 G N -0.296 108.300 108.800 -0.341 0.000 2.566 484 G HA2 0.594 4.556 3.960 0.004 0.000 0.311 484 G HA3 0.594 4.556 3.960 0.004 0.000 0.311 484 G C -1.521 173.143 174.900 -0.395 0.000 1.322 484 G CA -0.311 44.638 45.100 -0.251 0.000 0.969 484 G HN 0.547 nan 8.290 nan 0.000 0.490 485 Y N 0.673 120.994 120.300 0.035 0.000 2.346 485 Y HA 0.449 5.001 4.550 0.004 0.000 0.332 485 Y C 0.361 176.258 175.900 -0.005 0.000 0.985 485 Y CA -1.141 56.971 58.100 0.020 0.000 1.112 485 Y CB 2.302 40.768 38.460 0.010 0.000 1.170 485 Y HN 0.438 nan 8.280 nan 0.000 0.447 486 K N 3.734 124.213 120.400 0.131 0.000 2.349 486 K HA 0.187 4.510 4.320 0.004 0.000 0.288 486 K C -0.372 176.264 176.600 0.060 0.000 1.058 486 K CA -0.438 55.891 56.287 0.070 0.000 0.953 486 K CB 0.569 33.095 32.500 0.042 0.000 0.997 486 K HN 0.628 nan 8.250 nan 0.000 0.477 487 Q N 4.390 124.212 119.800 0.036 0.000 2.260 487 Q HA 0.117 4.459 4.340 0.004 0.000 0.242 487 Q C -1.622 174.381 176.000 0.005 0.000 0.932 487 Q CA -1.913 53.897 55.803 0.012 0.000 0.891 487 Q CB 0.918 29.655 28.738 -0.002 0.000 1.222 487 Q HN 0.533 nan 8.270 nan 0.000 0.453 488 P HA -0.196 nan 4.420 nan 0.000 0.223 488 P C 0.343 177.640 177.300 -0.005 0.000 1.144 488 P CA 1.427 64.523 63.100 -0.006 0.000 0.783 488 P CB 0.182 31.874 31.700 -0.013 0.000 0.771 489 D N -1.550 118.846 120.400 -0.006 0.000 2.328 489 D HA 0.150 4.792 4.640 0.004 0.000 0.226 489 D C 1.502 177.801 176.300 -0.001 0.000 1.066 489 D CA 0.551 54.547 54.000 -0.006 0.000 0.861 489 D CB -0.439 40.355 40.800 -0.010 0.000 0.912 489 D HN 0.170 nan 8.370 nan 0.000 0.521 490 G N 0.053 108.854 108.800 0.002 0.000 2.320 490 G HA2 -0.363 3.600 3.960 0.004 0.000 0.242 490 G HA3 -0.363 3.600 3.960 0.004 0.000 0.242 490 G C 0.701 175.605 174.900 0.008 0.000 1.033 490 G CA 0.440 45.544 45.100 0.006 0.000 0.620 490 G HN 0.838 nan 8.290 nan 0.000 0.517 491 S N -0.191 115.512 115.700 0.004 0.000 2.617 491 S HA 0.624 5.097 4.470 0.004 0.000 0.255 491 S C 0.074 174.678 174.600 0.007 0.000 1.318 491 S CA 0.985 59.187 58.200 0.003 0.000 0.978 491 S CB 1.488 64.686 63.200 -0.003 0.000 0.961 491 S HN 0.907 nan 8.310 nan 0.000 0.582 492 T N 1.141 115.695 114.554 0.000 0.000 2.886 492 T HA 0.533 4.886 4.350 0.004 0.000 0.292 492 T C -1.217 173.479 174.700 -0.007 0.000 1.012 492 T CA -0.549 61.555 62.100 0.006 0.000 0.982 492 T CB 1.299 70.162 68.868 -0.009 0.000 1.018 492 T HN 0.587 nan 8.240 nan 0.000 0.451 493 L N 3.200 124.451 121.223 0.048 0.000 2.307 493 L HA 0.783 5.126 4.340 0.004 0.000 0.284 493 L C 0.681 177.596 176.870 0.076 0.000 1.023 493 L CA 1.181 56.051 54.840 0.050 0.000 0.810 493 L CB 0.181 42.291 42.059 0.085 0.000 1.231 493 L HN 1.014 nan 8.230 nan 0.000 0.423 494 G N 3.962 112.704 108.800 -0.097 0.000 2.503 494 G HA2 -0.208 3.755 3.960 0.004 0.000 0.235 494 G HA3 -0.208 3.755 3.960 0.004 0.000 0.235 494 G C -0.771 173.841 174.900 -0.479 0.000 1.179 494 G CA 0.034 45.038 45.100 -0.159 0.000 0.944 494 G HN 0.782 nan 8.290 nan 0.000 0.580 495 D N 1.751 122.053 120.400 -0.163 0.000 2.412 495 D HA 0.555 5.198 4.640 0.004 0.000 0.224 495 D C -1.162 175.139 176.300 0.002 0.000 1.093 495 D CA -1.829 52.127 54.000 -0.073 0.000 0.850 495 D CB 1.554 42.626 40.800 0.453 0.000 1.046 495 D HN -0.027 nan 8.370 nan 0.000 0.507 496 P HA -0.125 nan 4.420 nan 0.000 0.217 496 P C 0.988 178.326 177.300 0.063 0.000 1.148 496 P CA 1.012 64.119 63.100 0.012 0.000 0.828 496 P CB 0.283 31.989 31.700 0.009 0.000 0.783 497 A N -0.502 122.385 122.820 0.113 0.000 2.070 497 A HA -0.153 4.169 4.320 0.004 0.000 0.220 497 A C 1.670 179.331 177.584 0.128 0.000 1.159 497 A CA 1.487 53.604 52.037 0.133 0.000 0.656 497 A CB -0.878 18.231 19.000 0.183 0.000 0.800 497 A HN 0.185 nan 8.150 nan 0.000 0.453 498 N N -0.667 118.106 118.700 0.122 0.000 2.204 498 N HA 0.117 4.860 4.740 0.004 0.000 0.219 498 N C 1.156 176.713 175.510 0.079 0.000 1.151 498 N CA 0.282 53.406 53.050 0.122 0.000 0.867 498 N CB 0.551 39.120 38.487 0.136 0.000 1.043 498 N HN 0.198 nan 8.380 nan 0.000 0.516 499 V N 1.458 121.392 119.914 0.034 0.000 2.287 499 V HA -0.293 3.830 4.120 0.004 0.000 0.248 499 V C 2.688 178.769 176.094 -0.021 0.000 1.053 499 V CA 1.933 64.228 62.300 -0.008 0.000 1.027 499 V CB -0.421 31.405 31.823 0.005 0.000 0.646 499 V HN 0.374 nan 8.190 nan 0.000 0.447 500 Q N -0.919 118.873 119.800 -0.014 0.000 2.061 500 Q HA -0.268 4.074 4.340 0.004 0.000 0.204 500 Q C 2.177 178.060 176.000 -0.196 0.000 0.984 500 Q CA 2.389 58.132 55.803 -0.099 0.000 0.846 500 Q CB -0.272 28.411 28.738 -0.091 0.000 0.902 500 Q HN 0.611 nan 8.270 nan 0.000 0.421 501 F N 0.951 120.738 119.950 -0.273 0.000 2.134 501 F HA -0.168 4.362 4.527 0.004 0.000 0.299 501 F C 2.179 177.885 175.800 -0.156 0.000 1.097 501 F CA 1.934 59.761 58.000 -0.287 0.000 1.264 501 F CB -0.586 38.323 39.000 -0.151 0.000 1.001 501 F HN 0.032 nan 8.300 nan 0.000 0.479 502 T N 0.090 114.595 114.554 -0.083 0.000 2.699 502 T HA -0.242 4.111 4.350 0.004 0.000 0.268 502 T C 1.739 176.387 174.700 -0.088 0.000 1.036 502 T CA 1.895 63.937 62.100 -0.097 0.000 1.147 502 T CB -0.328 68.463 68.868 -0.128 0.000 0.862 502 T HN 0.384 nan 8.240 nan 0.000 0.446 503 E N 0.453 120.585 120.200 -0.113 0.000 2.012 503 E HA -0.080 4.272 4.350 0.004 0.000 0.197 503 E C 2.206 178.721 176.600 -0.143 0.000 1.007 503 E CA 1.138 57.485 56.400 -0.088 0.000 0.816 503 E CB -0.286 29.357 29.700 -0.096 0.000 0.762 503 E HN 0.440 nan 8.360 nan 0.000 0.451 504 I N 0.797 121.213 120.570 -0.256 0.000 2.236 504 I HA -0.399 3.774 4.170 0.004 0.000 0.249 504 I C 2.411 178.388 176.117 -0.232 0.000 1.102 504 I CA 0.766 61.923 61.300 -0.238 0.000 1.365 504 I CB -0.369 37.458 38.000 -0.289 0.000 1.051 504 I HN 0.336 nan 8.210 nan 0.000 0.420 505 C N 0.593 119.686 119.300 -0.345 0.000 2.453 505 C HA -0.112 4.351 4.460 0.004 0.000 0.277 505 C C 2.723 177.750 174.990 0.062 0.000 1.262 505 C CA 0.521 59.412 59.018 -0.212 0.000 1.718 505 C CB -0.709 26.848 27.740 -0.306 0.000 2.031 505 C HN 0.432 nan 8.230 nan 0.000 0.480 506 I N 0.295 120.936 120.570 0.119 0.000 2.252 506 I HA -0.247 3.925 4.170 0.004 0.000 0.245 506 I C 2.712 178.833 176.117 0.007 0.000 1.102 506 I CA 1.466 62.827 61.300 0.102 0.000 1.385 506 I CB -0.695 37.351 38.000 0.076 0.000 1.064 506 I HN 0.448 nan 8.210 nan 0.000 0.414 507 Q N 0.501 120.280 119.800 -0.035 0.000 2.439 507 Q HA -0.188 4.154 4.340 0.004 0.000 0.211 507 Q C 1.613 177.566 176.000 -0.078 0.000 0.978 507 Q CA 0.943 56.706 55.803 -0.068 0.000 0.897 507 Q CB 0.268 28.950 28.738 -0.092 0.000 0.956 507 Q HN 0.509 nan 8.270 nan 0.000 0.483 508 Q N -1.896 117.868 119.800 -0.060 0.000 2.282 508 Q HA 0.155 4.497 4.340 0.004 0.000 0.206 508 Q C 0.833 176.804 176.000 -0.049 0.000 0.878 508 Q CA 0.835 56.599 55.803 -0.066 0.000 0.944 508 Q CB 1.743 30.435 28.738 -0.076 0.000 1.100 508 Q HN 0.490 nan 8.270 nan 0.000 0.509 509 G N 0.094 108.885 108.800 -0.015 0.000 2.273 509 G HA2 -0.178 3.785 3.960 0.004 0.000 0.162 509 G HA3 -0.178 3.785 3.960 0.004 0.000 0.162 509 G C -0.654 174.281 174.900 0.058 0.000 1.006 509 G CA -0.487 44.608 45.100 -0.008 0.000 0.704 509 G HN 0.215 nan 8.290 nan 0.000 0.487 510 W N 3.492 124.732 121.300 -0.100 0.000 2.266 510 W HA 0.667 5.330 4.660 0.004 0.000 0.317 510 W C -0.051 176.444 176.519 -0.039 0.000 1.310 510 W CA -0.903 56.398 57.345 -0.073 0.000 1.207 510 W CB 0.812 30.227 29.460 -0.074 0.000 1.199 510 W HN -0.136 nan 8.180 nan 0.000 0.544 511 K N 6.434 126.507 120.400 -0.546 0.000 2.300 511 K HA 0.426 4.748 4.320 0.004 0.000 0.264 511 K C -0.149 175.804 176.600 -1.078 0.000 1.083 511 K CA -0.352 55.591 56.287 -0.574 0.000 0.958 511 K CB 0.505 32.829 32.500 -0.294 0.000 1.318 511 K HN 0.503 nan 8.250 nan 0.000 0.448 512 A N 4.038 126.136 122.820 -1.203 0.000 2.440 512 A HA 0.317 4.639 4.320 0.004 0.000 0.251 512 A C -1.402 175.849 177.584 -0.555 0.000 1.089 512 A CA -0.962 50.305 52.037 -1.283 0.000 0.779 512 A CB 0.221 18.783 19.000 -0.730 0.000 1.022 512 A HN 0.337 nan 8.150 nan 0.000 0.492 513 P HA -0.034 nan 4.420 nan 0.000 0.230 513 P C 0.227 177.403 177.300 -0.207 0.000 1.158 513 P CA 0.119 63.124 63.100 -0.158 0.000 0.769 513 P CB 0.173 31.875 31.700 0.003 0.000 0.807 514 R N -1.924 118.366 120.500 -0.351 0.000 3.651 514 R HA -0.116 4.227 4.340 0.004 0.000 0.292 514 R C 0.762 176.845 176.300 -0.362 0.000 1.161 514 R CA 0.946 56.610 56.100 -0.726 0.000 0.787 514 R CB -2.701 27.256 30.300 -0.571 0.000 1.249 514 R HN 0.373 nan 8.270 nan 0.000 0.476 515 G N -0.767 107.998 108.800 -0.059 0.000 2.531 515 G HA2 0.395 4.357 3.960 0.004 0.000 0.281 515 G HA3 0.395 4.357 3.960 0.004 0.000 0.281 515 G C 0.711 175.656 174.900 0.075 0.000 1.382 515 G CA -0.200 44.913 45.100 0.021 0.000 1.045 515 G HN 0.187 nan 8.290 nan 0.000 0.533 516 R N -1.676 118.792 120.500 -0.054 0.000 2.189 516 R HA 0.197 4.539 4.340 0.004 0.000 0.203 516 R C -0.019 175.948 176.300 -0.554 0.000 1.012 516 R CA 0.415 56.327 56.100 -0.313 0.000 1.015 516 R CB 0.037 30.010 30.300 -0.545 0.000 0.938 516 R HN 0.388 nan 8.270 nan 0.000 0.472 517 F N 1.296 121.279 119.950 0.055 0.000 2.564 517 F HA 0.273 4.802 4.527 0.004 0.000 0.329 517 F C -1.080 174.772 175.800 0.087 0.000 1.458 517 F CA -1.135 56.705 58.000 -0.267 0.000 1.117 517 F CB 0.950 39.575 39.000 -0.625 0.000 1.383 517 F HN -0.248 nan 8.300 nan 0.000 0.571 518 D N 1.784 122.446 120.400 0.437 0.000 2.316 518 D HA 0.173 4.815 4.640 0.004 0.000 0.245 518 D C 0.186 176.806 176.300 0.534 0.000 1.171 518 D CA -0.029 54.268 54.000 0.495 0.000 0.856 518 D CB 2.091 43.228 40.800 0.563 0.000 1.090 518 D HN -0.019 nan 8.370 nan 0.000 0.476 519 V N 3.909 124.083 119.914 0.434 0.000 2.458 519 V HA -0.052 4.070 4.120 0.004 0.000 0.287 519 V C 1.126 177.260 176.094 0.067 0.000 1.009 519 V CA -0.195 62.221 62.300 0.193 0.000 1.091 519 V CB -0.283 31.606 31.823 0.110 0.000 0.960 519 V HN 0.368 nan 8.190 nan 0.000 0.476 520 L N 8.699 129.872 121.223 -0.083 0.000 2.483 520 L HA 0.216 4.559 4.340 0.004 0.000 0.275 520 L C -1.554 175.111 176.870 -0.342 0.000 1.220 520 L CA -0.984 53.660 54.840 -0.325 0.000 0.833 520 L CB 0.411 42.376 42.059 -0.157 0.000 1.102 520 L HN 0.483 nan 8.230 nan 0.000 0.490 521 P HA 0.229 nan 4.420 nan 0.000 0.279 521 P C -1.016 176.208 177.300 -0.126 0.000 1.252 521 P CA -0.580 62.297 63.100 -0.372 0.000 0.811 521 P CB 1.049 32.353 31.700 -0.660 0.000 1.035 522 L N 1.559 122.788 121.223 0.011 0.000 2.371 522 L HA 0.346 4.689 4.340 0.004 0.000 0.272 522 L C 0.655 177.603 176.870 0.131 0.000 1.124 522 L CA -0.502 54.407 54.840 0.115 0.000 0.816 522 L CB 0.375 42.543 42.059 0.181 0.000 1.129 522 L HN 0.256 nan 8.230 nan 0.000 0.448 523 L N 5.122 126.459 121.223 0.190 0.000 2.345 523 L HA 0.499 4.841 4.340 0.004 0.000 0.274 523 L C -0.987 175.893 176.870 0.017 0.000 0.999 523 L CA -0.391 54.483 54.840 0.056 0.000 0.849 523 L CB 1.007 43.146 42.059 0.135 0.000 1.220 523 L HN 0.519 nan 8.230 nan 0.000 0.422 524 L N 4.279 125.490 121.223 -0.019 0.000 2.329 524 L HA 0.519 4.862 4.340 0.004 0.000 0.279 524 L C -0.359 176.387 176.870 -0.206 0.000 1.014 524 L CA -0.460 54.348 54.840 -0.052 0.000 0.814 524 L CB 1.912 43.976 42.059 0.008 0.000 1.257 524 L HN 0.547 nan 8.230 nan 0.000 0.424 525 Q N 2.564 122.232 119.800 -0.219 0.000 2.333 525 Q HA 0.709 5.051 4.340 0.004 0.000 0.268 525 Q C -1.369 174.416 176.000 -0.358 0.000 1.007 525 Q CA -0.586 55.036 55.803 -0.300 0.000 0.810 525 Q CB 2.136 30.760 28.738 -0.189 0.000 1.264 525 Q HN 0.796 nan 8.270 nan 0.000 0.452 526 A N 3.892 126.434 122.820 -0.463 0.000 2.337 526 A HA 0.344 4.666 4.320 0.004 0.000 0.329 526 A C 0.233 177.262 177.584 -0.925 0.000 1.146 526 A CA -0.385 51.123 52.037 -0.882 0.000 0.800 526 A CB 0.707 19.428 19.000 -0.465 0.000 1.220 526 A HN 1.143 nan 8.150 nan 0.000 0.472 527 N N 0.568 118.268 118.700 -1.666 0.000 2.666 527 N HA -0.286 4.457 4.740 0.004 0.000 0.248 527 N C 1.024 176.410 175.510 -0.207 0.000 1.118 527 N CA 1.333 54.070 53.050 -0.522 0.000 0.722 527 N CB -0.548 37.890 38.487 -0.081 0.000 1.050 527 N HN 2.120 nan 8.380 nan 0.000 0.550 528 G N -1.684 106.956 108.800 -0.266 0.000 2.176 528 G HA2 -0.291 3.671 3.960 0.004 0.000 0.253 528 G HA3 -0.291 3.671 3.960 0.004 0.000 0.253 528 G C 0.089 174.917 174.900 -0.120 0.000 0.979 528 G CA 0.376 45.385 45.100 -0.151 0.000 0.641 528 G HN 0.546 nan 8.290 nan 0.000 0.530 529 N N 1.186 119.775 118.700 -0.185 0.000 2.379 529 N HA 0.265 5.007 4.740 0.004 0.000 0.260 529 N C -0.144 175.222 175.510 -0.240 0.000 1.254 529 N CA -0.292 52.677 53.050 -0.135 0.000 0.958 529 N CB 0.369 38.782 38.487 -0.125 0.000 1.208 529 N HN 0.216 nan 8.380 nan 0.000 0.532 530 D N 1.565 121.859 120.400 -0.177 0.000 2.443 530 D HA 0.081 4.724 4.640 0.004 0.000 0.239 530 D C -1.809 174.216 176.300 -0.459 0.000 1.136 530 D CA -0.327 53.461 54.000 -0.355 0.000 0.879 530 D CB 0.311 41.098 40.800 -0.023 0.000 1.195 530 D HN 0.285 nan 8.370 nan 0.000 0.443 531 P HA 0.111 nan 4.420 nan 0.000 0.272 531 P C -0.608 176.436 177.300 -0.426 0.000 1.230 531 P CA -0.077 62.580 63.100 -0.737 0.000 0.788 531 P CB 1.206 32.008 31.700 -1.497 0.000 0.949 532 E N 0.496 120.497 120.200 -0.331 0.000 2.312 532 E HA 0.473 4.825 4.350 0.004 0.000 0.267 532 E C -0.570 175.752 176.600 -0.463 0.000 0.894 532 E CA -0.975 55.208 56.400 -0.362 0.000 0.773 532 E CB 1.714 31.202 29.700 -0.354 0.000 1.241 532 E HN 0.341 nan 8.360 nan 0.000 0.432 533 L N 2.003 122.852 121.223 -0.623 0.000 2.379 533 L HA 0.547 4.890 4.340 0.004 0.000 0.269 533 L C -0.837 175.421 176.870 -1.020 0.000 1.084 533 L CA -0.284 54.225 54.840 -0.552 0.000 0.802 533 L CB 0.348 42.209 42.059 -0.331 0.000 1.175 533 L HN 0.468 nan 8.230 nan 0.000 0.448 534 F N 0.011 119.784 119.950 -0.296 0.000 2.650 534 F HA 0.284 4.814 4.527 0.004 0.000 0.310 534 F C -0.355 175.269 175.800 -0.293 0.000 1.112 534 F CA -0.653 57.059 58.000 -0.481 0.000 0.986 534 F CB 1.727 40.196 39.000 -0.886 0.000 1.285 534 F HN 0.325 nan 8.300 nan 0.000 0.440 535 Q N 3.677 123.440 119.800 -0.063 0.000 2.314 535 Q HA 0.552 4.895 4.340 0.004 0.000 0.259 535 Q C -0.783 175.356 176.000 0.230 0.000 0.951 535 Q CA -0.566 55.283 55.803 0.076 0.000 0.909 535 Q CB 1.144 29.940 28.738 0.097 0.000 1.236 535 Q HN 0.689 nan 8.270 nan 0.000 0.444 536 I N 6.181 126.906 120.570 0.257 0.000 2.618 536 I HA 0.089 4.261 4.170 0.004 0.000 0.284 536 I C -1.922 174.317 176.117 0.204 0.000 1.146 536 I CA -1.855 59.620 61.300 0.293 0.000 1.425 536 I CB 0.366 38.443 38.000 0.128 0.000 1.383 536 I HN 0.449 nan 8.210 nan 0.000 0.562 537 P HA 0.001 nan 4.420 nan 0.000 0.258 537 P C -1.986 175.368 177.300 0.091 0.000 1.187 537 P CA -0.630 62.551 63.100 0.135 0.000 0.767 537 P CB 0.117 31.875 31.700 0.096 0.000 0.770 538 P HA -0.236 nan 4.420 nan 0.000 0.216 538 P C 1.312 178.648 177.300 0.060 0.000 1.154 538 P CA 1.408 64.557 63.100 0.081 0.000 0.865 538 P CB -0.203 31.549 31.700 0.088 0.000 0.789 539 E N -0.745 119.486 120.200 0.052 0.000 2.515 539 E HA -0.115 4.237 4.350 0.004 0.000 0.201 539 E C 1.243 177.858 176.600 0.025 0.000 1.071 539 E CA 0.875 57.296 56.400 0.036 0.000 0.880 539 E CB -0.691 29.028 29.700 0.031 0.000 0.828 539 E HN 0.235 nan 8.360 nan 0.000 0.540 540 L N 0.498 121.737 121.223 0.026 0.000 2.515 540 L HA 0.127 4.469 4.340 0.004 0.000 0.223 540 L C 0.593 177.472 176.870 0.014 0.000 1.079 540 L CA 0.315 55.162 54.840 0.012 0.000 0.857 540 L CB 0.698 42.755 42.059 -0.003 0.000 1.050 540 L HN -0.127 nan 8.230 nan 0.000 0.476 541 V N 1.971 121.899 119.914 0.024 0.000 2.338 541 V HA 0.147 4.269 4.120 0.004 0.000 0.255 541 V C 0.076 176.194 176.094 0.040 0.000 1.082 541 V CA -0.607 61.706 62.300 0.023 0.000 0.951 541 V CB 0.694 32.531 31.823 0.024 0.000 1.102 541 V HN 0.019 nan 8.190 nan 0.000 0.489 542 L N 5.852 127.099 121.223 0.040 0.000 2.367 542 L HA 0.448 4.790 4.340 0.004 0.000 0.275 542 L C 0.143 177.041 176.870 0.047 0.000 1.129 542 L CA 0.764 55.620 54.840 0.027 0.000 0.839 542 L CB 0.526 42.591 42.059 0.010 0.000 1.133 542 L HN 0.661 nan 8.230 nan 0.000 0.453 543 E N 3.325 123.535 120.200 0.018 0.000 2.340 543 E HA 0.556 4.908 4.350 0.004 0.000 0.273 543 E C -1.551 175.009 176.600 -0.067 0.000 0.891 543 E CA -0.943 55.474 56.400 0.028 0.000 0.757 543 E CB 2.499 32.255 29.700 0.093 0.000 1.231 543 E HN 0.362 nan 8.360 nan 0.000 0.439 544 V N 3.290 123.141 119.914 -0.104 0.000 2.448 544 V HA 0.378 4.500 4.120 0.004 0.000 0.295 544 V C -2.272 173.803 176.094 -0.032 0.000 1.025 544 V CA -1.849 60.347 62.300 -0.173 0.000 0.859 544 V CB 1.524 33.050 31.823 -0.495 0.000 0.988 544 V HN 0.546 nan 8.190 nan 0.000 0.431 545 P HA 0.370 nan 4.420 nan 0.000 0.285 545 P C -1.052 176.291 177.300 0.071 0.000 1.259 545 P CA -0.300 62.807 63.100 0.012 0.000 0.794 545 P CB 1.417 33.122 31.700 0.009 0.000 0.940 546 I N 4.541 125.192 120.570 0.135 0.000 2.315 546 I HA 0.355 4.527 4.170 0.004 0.000 0.291 546 I C 1.161 177.469 176.117 0.319 0.000 1.006 546 I CA -0.402 61.041 61.300 0.237 0.000 1.265 546 I CB 0.425 38.641 38.000 0.361 0.000 1.387 546 I HN 0.446 nan 8.210 nan 0.000 0.475 547 R N 4.976 125.633 120.500 0.263 0.000 2.912 547 R HA 0.528 4.870 4.340 0.004 0.000 0.262 547 R C -1.086 175.276 176.300 0.103 0.000 1.057 547 R CA -0.699 55.580 56.100 0.298 0.000 0.981 547 R CB 1.991 32.431 30.300 0.232 0.000 1.201 547 R HN 0.561 nan 8.270 nan 0.000 0.484 548 H N 0.884 119.867 119.070 -0.144 0.000 2.472 548 H HA 0.318 4.876 4.556 0.004 0.000 0.338 548 H C -1.898 173.178 175.328 -0.420 0.000 1.133 548 H CA -2.032 53.731 56.048 -0.474 0.000 1.216 548 H CB 2.296 31.640 29.762 -0.697 0.000 1.497 548 H HN 0.252 nan 8.280 nan 0.000 0.500 549 P HA -0.089 nan 4.420 nan 0.000 0.218 549 P C 0.290 177.395 177.300 -0.325 0.000 1.148 549 P CA 1.743 64.274 63.100 -0.948 0.000 0.822 549 P CB 0.496 31.518 31.700 -1.130 0.000 0.784 550 K N -3.071 117.281 120.400 -0.080 0.000 2.511 550 K HA 0.183 4.506 4.320 0.004 0.000 0.206 550 K C 0.363 176.988 176.600 0.042 0.000 1.333 550 K CA -0.120 56.118 56.287 -0.080 0.000 0.957 550 K CB 0.389 32.786 32.500 -0.172 0.000 1.172 550 K HN 0.088 nan 8.250 nan 0.000 0.547 551 F N 2.631 122.422 119.950 -0.265 0.000 2.405 551 F HA 0.062 4.591 4.527 0.004 0.000 0.358 551 F C 0.899 176.457 175.800 -0.403 0.000 1.151 551 F CA -0.687 56.993 58.000 -0.532 0.000 1.161 551 F CB 0.728 39.016 39.000 -1.187 0.000 1.245 551 F HN 0.061 nan 8.300 nan 0.000 0.545 552 D N 4.125 124.547 120.400 0.037 0.000 2.363 552 D HA -0.111 4.531 4.640 0.004 0.000 0.226 552 D C 1.654 178.028 176.300 0.124 0.000 1.020 552 D CA 0.645 54.698 54.000 0.088 0.000 0.892 552 D CB 0.186 41.066 40.800 0.135 0.000 0.900 552 D HN 0.600 nan 8.370 nan 0.000 0.531 553 W N -1.129 120.265 121.300 0.158 0.000 3.077 553 W HA 0.128 4.790 4.660 0.004 0.000 0.266 553 W C 1.004 177.590 176.519 0.112 0.000 1.300 553 W CA -0.543 56.851 57.345 0.082 0.000 1.586 553 W CB -1.179 28.275 29.460 -0.010 0.000 1.103 553 W HN -0.092 nan 8.180 nan 0.000 0.652 554 F N 3.801 123.482 119.950 -0.448 0.000 2.095 554 F HA -0.242 4.288 4.527 0.004 0.000 0.298 554 F C 2.763 178.544 175.800 -0.032 0.000 1.104 554 F CA 3.319 61.117 58.000 -0.337 0.000 1.232 554 F CB -0.230 38.560 39.000 -0.349 0.000 0.987 554 F HN -0.152 nan 8.300 nan 0.000 0.475 555 K N -0.536 119.977 120.400 0.189 0.000 2.218 555 K HA -0.212 4.110 4.320 0.004 0.000 0.205 555 K C 1.165 177.819 176.600 0.089 0.000 1.046 555 K CA 2.003 58.380 56.287 0.150 0.000 0.933 555 K CB -0.624 31.958 32.500 0.138 0.000 0.728 555 K HN 0.220 nan 8.250 nan 0.000 0.454 556 D N 0.990 121.446 120.400 0.094 0.000 2.363 556 D HA -0.001 4.642 4.640 0.004 0.000 0.226 556 D C 1.643 177.974 176.300 0.052 0.000 1.020 556 D CA 0.462 54.514 54.000 0.086 0.000 0.892 556 D CB 0.127 40.999 40.800 0.120 0.000 0.900 556 D HN 0.288 nan 8.370 nan 0.000 0.531 557 L N -0.144 121.069 121.223 -0.016 0.000 2.376 557 L HA 0.013 4.355 4.340 0.004 0.000 0.219 557 L C 1.637 178.509 176.870 0.003 0.000 1.133 557 L CA 0.651 55.449 54.840 -0.070 0.000 0.816 557 L CB -0.212 41.658 42.059 -0.314 0.000 0.933 557 L HN 0.130 nan 8.230 nan 0.000 0.449 558 G N 0.266 109.090 108.800 0.040 0.000 2.143 558 G HA2 -0.274 3.688 3.960 0.004 0.000 0.248 558 G HA3 -0.274 3.688 3.960 0.004 0.000 0.248 558 G C 0.225 175.219 174.900 0.157 0.000 0.991 558 G CA -0.018 45.153 45.100 0.118 0.000 0.689 558 G HN 0.238 nan 8.290 nan 0.000 0.522 559 L N -0.364 120.870 121.223 0.018 0.000 2.418 559 L HA 0.747 5.090 4.340 0.004 0.000 0.265 559 L C 0.668 177.413 176.870 -0.208 0.000 1.143 559 L CA -0.065 54.698 54.840 -0.130 0.000 0.809 559 L CB 1.403 43.334 42.059 -0.213 0.000 1.124 559 L HN 0.523 nan 8.230 nan 0.000 0.456 560 K N 0.784 120.929 120.400 -0.425 0.000 2.660 560 K HA 0.391 4.714 4.320 0.004 0.000 0.285 560 K C -2.163 174.429 176.600 -0.014 0.000 0.997 560 K CA -1.048 55.123 56.287 -0.194 0.000 0.861 560 K CB 1.666 33.996 32.500 -0.284 0.000 1.469 560 K HN 0.617 nan 8.250 nan 0.000 0.395 561 W N 2.528 123.806 121.300 -0.038 0.000 3.062 561 W HA 0.416 5.078 4.660 0.004 0.000 0.336 561 W C -1.149 175.452 176.519 0.137 0.000 1.224 561 W CA -0.915 56.473 57.345 0.070 0.000 1.159 561 W CB 1.695 31.061 29.460 -0.156 0.000 1.454 561 W HN 0.701 nan 8.180 nan 0.000 0.569 562 Y N 0.222 120.436 120.300 -0.144 0.000 2.301 562 Y HA 0.554 5.106 4.550 0.004 0.000 0.328 562 Y C 0.969 177.034 175.900 0.275 0.000 1.242 562 Y CA -0.030 58.048 58.100 -0.035 0.000 1.323 562 Y CB 0.247 38.539 38.460 -0.280 0.000 1.266 562 Y HN 0.431 nan 8.280 nan 0.000 0.527 563 G N 1.330 110.344 108.800 0.357 0.000 2.494 563 G HA2 -0.014 3.949 3.960 0.004 0.000 0.216 563 G HA3 -0.014 3.949 3.960 0.004 0.000 0.216 563 G C -0.223 174.993 174.900 0.527 0.000 1.140 563 G CA 0.033 45.386 45.100 0.421 0.000 0.801 563 G HN 0.545 nan 8.290 nan 0.000 0.536 564 L N 2.800 124.275 121.223 0.422 0.000 2.259 564 L HA 0.484 4.826 4.340 0.004 0.000 0.288 564 L C -2.348 174.622 176.870 0.167 0.000 1.051 564 L CA -2.765 52.227 54.840 0.253 0.000 0.824 564 L CB 1.407 43.550 42.059 0.140 0.000 1.206 564 L HN -0.166 nan 8.230 nan 0.000 0.429 565 P HA 0.367 nan 4.420 nan 0.000 0.292 565 P C -1.423 175.755 177.300 -0.204 0.000 1.326 565 P CA -0.400 62.518 63.100 -0.303 0.000 0.787 565 P CB 1.522 32.607 31.700 -1.024 0.000 0.903 566 A N 4.523 127.222 122.820 -0.202 0.000 2.702 566 A HA 0.386 4.708 4.320 0.004 0.000 0.305 566 A C -0.129 177.205 177.584 -0.417 0.000 1.213 566 A CA -0.622 51.241 52.037 -0.289 0.000 0.745 566 A CB 0.554 19.391 19.000 -0.271 0.000 1.161 566 A HN 0.299 nan 8.150 nan 0.000 0.445 567 V N 2.210 121.756 119.914 -0.613 0.000 2.788 567 V HA 0.202 4.325 4.120 0.004 0.000 0.307 567 V C 1.337 176.986 176.094 -0.743 0.000 1.069 567 V CA 1.576 63.461 62.300 -0.692 0.000 1.173 567 V CB 1.343 32.642 31.823 -0.873 0.000 0.925 567 V HN 1.216 nan 8.190 nan 0.000 0.492 568 S N 0.551 115.993 115.700 -0.430 0.000 2.911 568 S HA 0.073 4.546 4.470 0.004 0.000 0.261 568 S C 0.616 175.135 174.600 -0.134 0.000 1.021 568 S CA -0.034 58.002 58.200 -0.272 0.000 1.222 568 S CB -0.105 62.978 63.200 -0.196 0.000 1.171 568 S HN 0.819 nan 8.310 nan 0.000 0.669 569 N N 1.113 119.736 118.700 -0.128 0.000 2.203 569 N HA 0.331 5.073 4.740 0.004 0.000 0.207 569 N C 0.121 175.640 175.510 0.015 0.000 1.130 569 N CA -0.310 52.706 53.050 -0.056 0.000 0.861 569 N CB -0.268 38.174 38.487 -0.075 0.000 1.005 569 N HN 0.393 nan 8.380 nan 0.000 0.507 570 M N 0.181 119.810 119.600 0.049 0.000 2.267 570 M HA 0.314 4.796 4.480 0.004 0.000 0.303 570 M C -0.684 175.747 176.300 0.218 0.000 1.164 570 M CA -0.978 54.421 55.300 0.164 0.000 1.060 570 M CB 1.132 33.870 32.600 0.230 0.000 1.455 570 M HN -0.004 nan 8.290 nan 0.000 0.483 571 L N 2.175 123.531 121.223 0.222 0.000 2.322 571 L HA 0.570 4.912 4.340 0.004 0.000 0.281 571 L C -1.535 175.454 176.870 0.199 0.000 1.014 571 L CA -0.757 54.197 54.840 0.191 0.000 0.815 571 L CB 1.481 43.601 42.059 0.101 0.000 1.247 571 L HN 0.566 nan 8.230 nan 0.000 0.421 572 L N 4.735 126.071 121.223 0.189 0.000 2.265 572 L HA 0.501 4.843 4.340 0.004 0.000 0.289 572 L C -0.386 176.508 176.870 0.040 0.000 1.033 572 L CA 0.232 55.073 54.840 0.002 0.000 0.814 572 L CB 0.933 42.995 42.059 0.005 0.000 1.203 572 L HN 0.781 nan 8.230 nan 0.000 0.423 573 E N 6.141 126.278 120.200 -0.106 0.000 2.113 573 E HA 0.421 4.773 4.350 0.004 0.000 0.273 573 E C -1.378 175.125 176.600 -0.161 0.000 0.924 573 E CA -0.438 55.909 56.400 -0.088 0.000 0.764 573 E CB 0.931 30.573 29.700 -0.097 0.000 1.104 573 E HN 0.680 nan 8.360 nan 0.000 0.406 574 I N 3.198 123.673 120.570 -0.157 0.000 2.439 574 I HA 0.271 4.444 4.170 0.004 0.000 0.285 574 I C 0.736 176.534 176.117 -0.532 0.000 1.021 574 I CA -0.682 60.364 61.300 -0.424 0.000 1.091 574 I CB 1.904 39.657 38.000 -0.411 0.000 1.242 574 I HN 0.852 nan 8.210 nan 0.000 0.439 575 G N 4.351 112.769 108.800 -0.636 0.000 2.390 575 G HA2 -0.132 3.831 3.960 0.004 0.000 0.299 575 G HA3 -0.132 3.831 3.960 0.004 0.000 0.299 575 G C 1.027 175.932 174.900 0.008 0.000 1.002 575 G CA 0.839 45.806 45.100 -0.220 0.000 0.979 575 G HN 1.474 nan 8.290 nan 0.000 0.513 576 G N -1.706 107.066 108.800 -0.048 0.000 2.299 576 G HA2 -0.255 3.707 3.960 0.004 0.000 0.237 576 G HA3 -0.255 3.707 3.960 0.004 0.000 0.237 576 G C 0.628 175.477 174.900 -0.084 0.000 1.027 576 G CA 0.365 45.458 45.100 -0.012 0.000 0.619 576 G HN 1.334 nan 8.290 nan 0.000 0.513 577 L N 1.354 122.474 121.223 -0.172 0.000 2.416 577 L HA 0.451 4.793 4.340 0.004 0.000 0.272 577 L C 0.360 177.001 176.870 -0.381 0.000 1.161 577 L CA 0.057 54.683 54.840 -0.356 0.000 0.845 577 L CB 0.663 42.406 42.059 -0.527 0.000 1.119 577 L HN 0.267 nan 8.230 nan 0.000 0.464 578 E N 3.211 123.133 120.200 -0.463 0.000 2.145 578 E HA 0.371 4.724 4.350 0.004 0.000 0.270 578 E C -1.413 174.899 176.600 -0.481 0.000 0.906 578 E CA -0.390 55.819 56.400 -0.319 0.000 0.761 578 E CB 1.461 31.062 29.700 -0.165 0.000 1.116 578 E HN 0.282 nan 8.360 nan 0.000 0.408 579 F N 1.958 121.880 119.950 -0.047 0.000 2.311 579 F HA 0.102 4.632 4.527 0.004 0.000 0.371 579 F C 1.499 177.333 175.800 0.057 0.000 1.083 579 F CA -0.529 57.467 58.000 -0.007 0.000 1.113 579 F CB 1.137 40.119 39.000 -0.031 0.000 1.349 579 F HN 0.428 nan 8.300 nan 0.000 0.470 580 S N 1.264 117.071 115.700 0.179 0.000 2.419 580 S HA 0.013 4.486 4.470 0.004 0.000 0.233 580 S C 0.930 175.655 174.600 0.209 0.000 1.016 580 S CA 0.567 58.864 58.200 0.162 0.000 0.974 580 S CB -0.058 63.217 63.200 0.124 0.000 0.786 580 S HN 0.504 nan 8.310 nan 0.000 0.492 581 A N 0.749 123.746 122.820 0.295 0.000 2.310 581 A HA 0.594 4.917 4.320 0.004 0.000 0.304 581 A C -0.013 177.815 177.584 0.406 0.000 1.231 581 A CA -0.585 51.654 52.037 0.338 0.000 0.799 581 A CB 0.438 19.653 19.000 0.358 0.000 1.162 581 A HN 0.984 nan 8.150 nan 0.000 0.486 582 C N 0.787 120.272 119.300 0.308 0.000 3.236 582 C HA 0.440 4.902 4.460 0.004 0.000 0.208 582 C C -2.600 172.527 174.990 0.230 0.000 1.879 582 C CA -1.888 57.282 59.018 0.254 0.000 1.262 582 C CB -0.471 27.445 27.740 0.293 0.000 2.186 582 C HN 0.591 nan 8.230 nan 0.000 0.552 583 P HA 0.152 nan 4.420 nan 0.000 0.263 583 P C -0.648 176.660 177.300 0.013 0.000 1.168 583 P CA 1.258 64.319 63.100 -0.065 0.000 0.759 583 P CB 0.198 31.848 31.700 -0.084 0.000 0.782 584 F N -0.083 119.792 119.950 -0.125 0.000 2.574 584 F HA 0.656 5.185 4.527 0.004 0.000 0.313 584 F C -0.714 174.976 175.800 -0.184 0.000 1.130 584 F CA -1.306 56.631 58.000 -0.105 0.000 0.936 584 F CB 1.314 40.163 39.000 -0.252 0.000 1.219 584 F HN 0.348 nan 8.300 nan 0.000 0.445 585 S N 1.462 117.261 115.700 0.164 0.000 2.600 585 S HA 1.010 5.482 4.470 0.004 0.000 0.300 585 S C -0.450 174.137 174.600 -0.022 0.000 1.087 585 S CA -0.132 58.095 58.200 0.044 0.000 0.965 585 S CB 1.744 65.019 63.200 0.125 0.000 1.089 585 S HN 1.437 nan 8.310 nan 0.000 0.496 586 G N -0.140 108.607 108.800 -0.088 0.000 3.420 586 G HA2 0.650 4.612 3.960 0.004 0.000 0.183 586 G HA3 0.650 4.612 3.960 0.004 0.000 0.183 586 G C -1.686 173.270 174.900 0.093 0.000 1.315 586 G CA -0.163 44.836 45.100 -0.170 0.000 0.958 586 G HN 1.309 nan 8.290 nan 0.000 0.745 587 W N -0.810 120.484 121.300 -0.010 0.000 3.707 587 W HA 0.739 5.401 4.660 0.004 0.000 0.294 587 W C -1.586 174.954 176.519 0.035 0.000 1.248 587 W CA -2.412 54.953 57.345 0.033 0.000 1.217 587 W CB -0.114 29.409 29.460 0.105 0.000 1.306 587 W HN 0.522 nan 8.180 nan 0.000 0.532 588 Y N 3.543 124.034 120.300 0.317 0.000 2.652 588 Y HA 0.122 4.674 4.550 0.004 0.000 0.344 588 Y C 1.118 177.083 175.900 0.109 0.000 1.254 588 Y CA 0.059 58.235 58.100 0.126 0.000 1.480 588 Y CB 0.807 39.261 38.460 -0.009 0.000 1.345 588 Y HN 0.549 nan 8.280 nan 0.000 0.617 589 M N 2.395 122.138 119.600 0.239 0.000 2.205 589 M HA 0.345 4.827 4.480 0.004 0.000 0.344 589 M C 1.075 177.354 176.300 -0.035 0.000 1.085 589 M CA -0.116 55.247 55.300 0.105 0.000 1.001 589 M CB 1.370 34.013 32.600 0.071 0.000 1.626 589 M HN 0.858 nan 8.290 nan 0.000 0.442 590 G N 1.657 110.394 108.800 -0.105 0.000 2.624 590 G HA2 -0.353 3.610 3.960 0.004 0.000 0.221 590 G HA3 -0.353 3.610 3.960 0.004 0.000 0.221 590 G C 1.154 175.884 174.900 -0.283 0.000 1.169 590 G CA 1.984 46.940 45.100 -0.240 0.000 0.771 590 G HN 0.898 nan 8.290 nan 0.000 0.598 591 T N -1.202 113.225 114.554 -0.212 0.000 2.897 591 T HA -0.089 4.264 4.350 0.004 0.000 0.271 591 T C 1.987 176.519 174.700 -0.279 0.000 1.084 591 T CA 1.854 63.789 62.100 -0.275 0.000 1.123 591 T CB -0.108 68.566 68.868 -0.324 0.000 0.865 591 T HN 0.360 nan 8.240 nan 0.000 0.496 592 E N 0.880 120.933 120.200 -0.246 0.000 2.152 592 E HA 0.100 4.452 4.350 0.004 0.000 0.192 592 E C 1.829 178.165 176.600 -0.441 0.000 0.983 592 E CA 0.755 57.023 56.400 -0.221 0.000 0.818 592 E CB -0.311 29.388 29.700 -0.002 0.000 0.758 592 E HN 0.722 nan 8.360 nan 0.000 0.467 593 I N -1.259 118.886 120.570 -0.709 0.000 2.512 593 I HA 0.071 4.243 4.170 0.004 0.000 0.247 593 I C 2.336 177.872 176.117 -0.969 0.000 1.094 593 I CA 0.745 61.333 61.300 -1.186 0.000 1.427 593 I CB -0.602 36.521 38.000 -1.461 0.000 1.149 593 I HN 0.163 nan 8.210 nan 0.000 0.438 594 G N 0.788 109.216 108.800 -0.619 0.000 2.450 594 G HA2 -0.204 3.758 3.960 0.004 0.000 0.220 594 G HA3 -0.204 3.758 3.960 0.004 0.000 0.220 594 G C 1.676 176.470 174.900 -0.177 0.000 1.130 594 G CA 1.522 46.434 45.100 -0.313 0.000 0.760 594 G HN 0.371 nan 8.290 nan 0.000 0.557 595 V N -1.892 117.886 119.914 -0.227 0.000 3.151 595 V HA 0.318 4.440 4.120 0.004 0.000 0.241 595 V C 2.373 178.388 176.094 -0.133 0.000 1.173 595 V CA 0.572 62.783 62.300 -0.149 0.000 1.154 595 V CB 0.043 31.760 31.823 -0.177 0.000 0.898 595 V HN 0.099 nan 8.190 nan 0.000 0.473 596 R N 0.990 121.377 120.500 -0.188 0.000 2.052 596 R HA 0.100 4.443 4.340 0.004 0.000 0.224 596 R C 2.029 178.264 176.300 -0.108 0.000 1.149 596 R CA 1.815 57.831 56.100 -0.140 0.000 0.962 596 R CB -1.276 28.934 30.300 -0.151 0.000 0.856 596 R HN 0.536 nan 8.270 nan 0.000 0.433 597 D N 0.126 120.372 120.400 -0.257 0.000 2.144 597 D HA -0.133 4.509 4.640 0.004 0.000 0.199 597 D C 1.987 178.273 176.300 -0.023 0.000 0.984 597 D CA 1.226 55.069 54.000 -0.261 0.000 0.834 597 D CB -0.127 40.123 40.800 -0.916 0.000 0.955 597 D HN 0.362 nan 8.370 nan 0.000 0.465 598 Y N -0.474 119.693 120.300 -0.222 0.000 2.397 598 Y HA -0.012 4.540 4.550 0.004 0.000 0.292 598 Y C 2.257 178.186 175.900 0.048 0.000 1.115 598 Y CA 0.147 58.207 58.100 -0.067 0.000 1.208 598 Y CB 0.433 38.822 38.460 -0.118 0.000 1.046 598 Y HN 0.017 nan 8.280 nan 0.000 0.552 599 C N -0.857 118.538 119.300 0.160 0.000 3.065 599 C HA 0.155 4.617 4.460 0.004 0.000 0.285 599 C C 0.297 175.327 174.990 0.067 0.000 1.257 599 C CA -0.691 58.391 59.018 0.106 0.000 1.691 599 C CB -0.671 27.105 27.740 0.060 0.000 2.089 599 C HN 0.237 nan 8.230 nan 0.000 0.630 600 D N 1.897 122.330 120.400 0.055 0.000 2.472 600 D HA 0.006 4.649 4.640 0.004 0.000 0.237 600 D C 1.082 177.420 176.300 0.063 0.000 1.141 600 D CA 0.428 54.450 54.000 0.037 0.000 0.875 600 D CB 0.472 41.292 40.800 0.034 0.000 1.192 600 D HN 0.189 nan 8.370 nan 0.000 0.450 601 N N 0.317 119.044 118.700 0.045 0.000 2.223 601 N HA -0.119 4.624 4.740 0.004 0.000 0.185 601 N C 0.747 176.293 175.510 0.059 0.000 1.016 601 N CA 0.747 53.829 53.050 0.053 0.000 0.863 601 N CB 0.068 38.579 38.487 0.040 0.000 0.983 601 N HN 0.173 nan 8.380 nan 0.000 0.429 602 S N 0.536 116.271 115.700 0.058 0.000 2.743 602 S HA 0.199 4.672 4.470 0.004 0.000 0.230 602 S C 0.815 175.464 174.600 0.082 0.000 0.950 602 S CA -0.058 58.178 58.200 0.060 0.000 0.976 602 S CB 0.590 63.822 63.200 0.053 0.000 0.779 602 S HN 0.175 nan 8.310 nan 0.000 0.487 603 R N -0.297 120.270 120.500 0.112 0.000 3.096 603 R HA 0.363 4.705 4.340 0.004 0.000 0.138 603 R C 0.454 176.854 176.300 0.166 0.000 1.088 603 R CA -0.603 55.608 56.100 0.185 0.000 0.652 603 R CB -0.890 29.569 30.300 0.265 0.000 1.179 603 R HN 0.146 nan 8.270 nan 0.000 0.404 604 Y N 1.582 122.002 120.300 0.199 0.000 2.616 604 Y HA -0.036 4.516 4.550 0.004 0.000 0.296 604 Y C 0.536 176.509 175.900 0.121 0.000 1.154 604 Y CA 0.501 58.713 58.100 0.188 0.000 1.325 604 Y CB -0.679 37.950 38.460 0.282 0.000 1.007 604 Y HN 0.498 nan 8.280 nan 0.000 0.542 605 N N 1.090 119.928 118.700 0.230 0.000 2.725 605 N HA -0.234 4.508 4.740 0.004 0.000 0.280 605 N C 0.378 175.978 175.510 0.149 0.000 1.017 605 N CA 0.758 53.902 53.050 0.156 0.000 0.813 605 N CB -1.033 37.519 38.487 0.107 0.000 0.931 605 N HN 0.639 nan 8.380 nan 0.000 0.570 606 I N -2.191 118.473 120.570 0.158 0.000 3.875 606 I HA 0.121 4.294 4.170 0.004 0.000 0.329 606 I C 1.338 177.542 176.117 0.145 0.000 1.295 606 I CA -0.433 60.939 61.300 0.119 0.000 1.129 606 I CB -0.055 37.971 38.000 0.043 0.000 1.008 606 I HN 0.207 nan 8.210 nan 0.000 0.413 607 L N 1.175 122.503 121.223 0.175 0.000 1.989 607 L HA -0.167 4.176 4.340 0.004 0.000 0.211 607 L C 2.677 179.741 176.870 0.324 0.000 1.071 607 L CA 1.852 56.833 54.840 0.236 0.000 0.749 607 L CB -0.647 41.525 42.059 0.188 0.000 0.890 607 L HN 0.335 nan 8.230 nan 0.000 0.431 608 E N -0.196 120.189 120.200 0.309 0.000 2.070 608 E HA -0.314 4.039 4.350 0.004 0.000 0.197 608 E C 2.063 178.711 176.600 0.080 0.000 1.004 608 E CA 1.588 58.113 56.400 0.208 0.000 0.805 608 E CB -0.186 29.585 29.700 0.119 0.000 0.744 608 E HN 0.490 nan 8.360 nan 0.000 0.451 609 E N 0.564 120.808 120.200 0.074 0.000 2.274 609 E HA -0.110 4.243 4.350 0.004 0.000 0.194 609 E C 1.865 178.492 176.600 0.046 0.000 0.996 609 E CA 0.415 56.829 56.400 0.022 0.000 0.840 609 E CB 0.374 30.085 29.700 0.019 0.000 0.772 609 E HN 0.049 nan 8.360 nan 0.000 0.491 610 V N 0.336 120.335 119.914 0.142 0.000 3.052 610 V HA -0.021 4.102 4.120 0.004 0.000 0.254 610 V C 2.014 178.250 176.094 0.237 0.000 1.100 610 V CA 1.190 63.656 62.300 0.276 0.000 1.112 610 V CB 0.313 32.349 31.823 0.353 0.000 0.738 610 V HN 0.306 nan 8.190 nan 0.000 0.469 611 A N -0.032 122.891 122.820 0.173 0.000 1.878 611 A HA -0.069 4.254 4.320 0.004 0.000 0.213 611 A C 2.242 179.775 177.584 -0.084 0.000 1.192 611 A CA 1.138 53.255 52.037 0.134 0.000 0.619 611 A CB -0.291 18.872 19.000 0.272 0.000 0.837 611 A HN 0.417 nan 8.150 nan 0.000 0.446 612 K N 0.167 120.479 120.400 -0.146 0.000 2.044 612 K HA -0.174 4.148 4.320 0.004 0.000 0.210 612 K C 1.867 178.269 176.600 -0.330 0.000 1.049 612 K CA 1.868 58.020 56.287 -0.225 0.000 0.927 612 K CB -0.183 32.203 32.500 -0.190 0.000 0.713 612 K HN 0.360 nan 8.250 nan 0.000 0.443 613 K N -0.016 120.103 120.400 -0.468 0.000 2.366 613 K HA 0.033 4.355 4.320 0.004 0.000 0.198 613 K C 1.757 177.664 176.600 -1.155 0.000 1.044 613 K CA 0.678 56.411 56.287 -0.923 0.000 0.973 613 K CB 0.130 31.829 32.500 -1.335 0.000 0.767 613 K HN 0.177 nan 8.250 nan 0.000 0.475 614 M N 0.259 119.473 119.600 -0.644 0.000 2.556 614 M HA -0.029 4.454 4.480 0.004 0.000 0.245 614 M C -0.421 175.726 176.300 -0.254 0.000 1.128 614 M CA 0.313 55.383 55.300 -0.383 0.000 1.069 614 M CB -0.027 32.572 32.600 -0.002 0.000 1.469 614 M HN 0.041 nan 8.290 nan 0.000 0.494 615 D N 1.959 122.197 120.400 -0.272 0.000 2.927 615 D HA -0.155 4.487 4.640 0.004 0.000 0.236 615 D C -1.278 174.957 176.300 -0.108 0.000 1.163 615 D CA 0.458 54.342 54.000 -0.194 0.000 0.801 615 D CB -0.700 39.986 40.800 -0.189 0.000 0.975 615 D HN 0.273 nan 8.370 nan 0.000 0.413 616 L N 0.902 122.071 121.223 -0.089 0.000 2.334 616 L HA 0.413 4.755 4.340 0.004 0.000 0.272 616 L C 0.746 177.565 176.870 -0.086 0.000 1.020 616 L CA -1.109 53.721 54.840 -0.017 0.000 0.812 616 L CB 1.258 43.380 42.059 0.104 0.000 1.264 616 L HN 0.069 nan 8.230 nan 0.000 0.439 617 D N 2.553 122.936 120.400 -0.028 0.000 2.441 617 D HA 0.069 4.711 4.640 0.004 0.000 0.243 617 D C 0.533 176.747 176.300 -0.143 0.000 1.257 617 D CA 0.265 54.228 54.000 -0.061 0.000 1.027 617 D CB 0.528 41.334 40.800 0.010 0.000 1.084 617 D HN 0.377 nan 8.370 nan 0.000 0.514 618 M N 2.305 121.658 119.600 -0.412 0.000 2.568 618 M HA 0.105 4.587 4.480 0.004 0.000 0.226 618 M C 1.718 177.768 176.300 -0.416 0.000 1.148 618 M CA -0.062 54.689 55.300 -0.915 0.000 1.007 618 M CB 0.359 32.203 32.600 -1.259 0.000 1.651 618 M HN 0.149 nan 8.290 nan 0.000 0.488 619 R N 1.912 122.308 120.500 -0.173 0.000 2.061 619 R HA -0.034 4.308 4.340 0.004 0.000 0.230 619 R C 0.470 176.787 176.300 0.028 0.000 1.140 619 R CA 1.043 57.103 56.100 -0.067 0.000 0.940 619 R CB -0.154 30.122 30.300 -0.040 0.000 0.839 619 R HN 0.357 nan 8.270 nan 0.000 0.429 620 K N 0.623 121.074 120.400 0.086 0.000 2.376 620 K HA 0.244 4.567 4.320 0.004 0.000 0.257 620 K C 0.447 177.197 176.600 0.250 0.000 0.939 620 K CA -0.301 56.069 56.287 0.139 0.000 0.809 620 K CB 1.977 34.530 32.500 0.088 0.000 1.121 620 K HN -0.069 nan 8.250 nan 0.000 0.425 621 T N -1.314 113.394 114.554 0.258 0.000 2.849 621 T HA -0.231 4.122 4.350 0.004 0.000 0.270 621 T C 1.723 176.486 174.700 0.106 0.000 1.066 621 T CA 1.657 63.881 62.100 0.206 0.000 1.130 621 T CB -0.574 68.344 68.868 0.082 0.000 0.864 621 T HN 0.666 nan 8.240 nan 0.000 0.481 622 S N 1.687 117.444 115.700 0.096 0.000 2.641 622 S HA -0.025 4.447 4.470 0.004 0.000 0.239 622 S C 1.890 176.537 174.600 0.078 0.000 0.972 622 S CA 0.629 58.867 58.200 0.064 0.000 0.954 622 S CB -0.897 62.335 63.200 0.053 0.000 0.767 622 S HN 0.802 nan 8.310 nan 0.000 0.539 623 S N 1.122 116.900 115.700 0.131 0.000 2.517 623 S HA 0.316 4.789 4.470 0.004 0.000 0.214 623 S C 0.805 175.484 174.600 0.131 0.000 0.991 623 S CA -0.114 58.171 58.200 0.142 0.000 0.906 623 S CB -0.826 62.494 63.200 0.201 0.000 0.789 623 S HN 0.600 nan 8.310 nan 0.000 0.513 624 L N 1.615 122.884 121.223 0.077 0.000 3.634 624 L HA -0.164 4.179 4.340 0.004 0.000 0.423 624 L C 1.535 178.418 176.870 0.022 0.000 1.253 624 L CA 0.526 55.355 54.840 -0.019 0.000 0.885 624 L CB -2.352 39.707 42.059 0.001 0.000 1.789 624 L HN 0.708 nan 8.230 nan 0.000 0.904 625 W N -0.169 121.152 121.300 0.035 0.000 2.388 625 W HA -0.112 4.550 4.660 0.004 0.000 0.294 625 W C 1.733 178.286 176.519 0.056 0.000 1.212 625 W CA 1.281 58.652 57.345 0.044 0.000 1.271 625 W CB -0.702 28.776 29.460 0.030 0.000 1.126 625 W HN 0.301 nan 8.180 nan 0.000 0.535 626 K N 1.104 121.124 120.400 -0.633 0.000 2.026 626 K HA -0.162 4.160 4.320 0.004 0.000 0.208 626 K C 1.545 178.034 176.600 -0.184 0.000 1.048 626 K CA 2.346 58.307 56.287 -0.543 0.000 0.929 626 K CB -0.413 31.596 32.500 -0.818 0.000 0.713 626 K HN 0.025 nan 8.250 nan 0.000 0.439 627 D N 0.771 121.077 120.400 -0.158 0.000 2.123 627 D HA -0.169 4.473 4.640 0.004 0.000 0.196 627 D C 2.028 178.336 176.300 0.014 0.000 0.992 627 D CA 1.092 55.054 54.000 -0.064 0.000 0.833 627 D CB -0.061 40.706 40.800 -0.054 0.000 0.954 627 D HN 0.187 nan 8.370 nan 0.000 0.455 628 Q N -0.067 119.768 119.800 0.058 0.000 2.030 628 Q HA -0.155 4.187 4.340 0.004 0.000 0.204 628 Q C 2.287 178.392 176.000 0.175 0.000 0.986 628 Q CA 1.448 57.325 55.803 0.123 0.000 0.843 628 Q CB -0.190 28.645 28.738 0.161 0.000 0.904 628 Q HN 0.323 nan 8.270 nan 0.000 0.420 629 A N 0.627 123.571 122.820 0.206 0.000 1.908 629 A HA -0.204 4.118 4.320 0.004 0.000 0.218 629 A C 2.005 179.722 177.584 0.223 0.000 1.181 629 A CA 1.246 53.446 52.037 0.273 0.000 0.627 629 A CB -0.731 18.450 19.000 0.302 0.000 0.818 629 A HN 0.390 nan 8.150 nan 0.000 0.445 630 L N -0.016 121.285 121.223 0.128 0.000 2.013 630 L HA -0.164 4.178 4.340 0.004 0.000 0.212 630 L C 2.453 179.368 176.870 0.075 0.000 1.073 630 L CA 2.047 56.936 54.840 0.081 0.000 0.753 630 L CB -0.483 41.580 42.059 0.006 0.000 0.890 630 L HN 0.189 nan 8.230 nan 0.000 0.432 631 V N -0.425 119.534 119.914 0.076 0.000 2.295 631 V HA -0.249 3.873 4.120 0.004 0.000 0.246 631 V C 2.631 178.767 176.094 0.071 0.000 1.049 631 V CA 1.808 64.146 62.300 0.064 0.000 1.024 631 V CB -0.742 31.122 31.823 0.068 0.000 0.648 631 V HN 0.442 nan 8.190 nan 0.000 0.447 632 E N 0.168 120.456 120.200 0.146 0.000 2.058 632 E HA -0.194 4.158 4.350 0.004 0.000 0.194 632 E C 2.165 178.817 176.600 0.086 0.000 0.997 632 E CA 1.522 58.040 56.400 0.197 0.000 0.801 632 E CB -0.470 29.468 29.700 0.397 0.000 0.746 632 E HN 0.573 nan 8.360 nan 0.000 0.450 633 I N 1.210 121.900 120.570 0.199 0.000 2.264 633 I HA -0.310 3.863 4.170 0.004 0.000 0.248 633 I C 1.668 177.818 176.117 0.055 0.000 1.111 633 I CA 1.257 62.694 61.300 0.227 0.000 1.382 633 I CB -0.347 37.850 38.000 0.329 0.000 1.060 633 I HN 0.074 nan 8.210 nan 0.000 0.418 634 N N 0.355 119.058 118.700 0.006 0.000 2.354 634 N HA -0.039 4.704 4.740 0.004 0.000 0.179 634 N C 1.793 177.244 175.510 -0.098 0.000 1.021 634 N CA 0.709 53.725 53.050 -0.057 0.000 0.887 634 N CB 0.070 38.527 38.487 -0.050 0.000 0.974 634 N HN 0.203 nan 8.380 nan 0.000 0.437 635 I N 0.768 121.251 120.570 -0.145 0.000 2.179 635 I HA -0.198 3.974 4.170 0.004 0.000 0.242 635 I C 2.210 178.127 176.117 -0.333 0.000 1.088 635 I CA 0.988 62.137 61.300 -0.252 0.000 1.357 635 I CB -1.224 36.533 38.000 -0.405 0.000 1.051 635 I HN 0.120 nan 8.210 nan 0.000 0.409 636 A N 0.664 123.205 122.820 -0.465 0.000 1.877 636 A HA -0.130 4.192 4.320 0.004 0.000 0.216 636 A C 2.531 180.053 177.584 -0.104 0.000 1.186 636 A CA 1.643 53.415 52.037 -0.443 0.000 0.620 636 A CB -0.967 17.491 19.000 -0.903 0.000 0.822 636 A HN 0.231 nan 8.150 nan 0.000 0.443 637 V N 0.249 120.125 119.914 -0.063 0.000 2.287 637 V HA -0.288 3.835 4.120 0.004 0.000 0.248 637 V C 2.606 178.670 176.094 -0.051 0.000 1.053 637 V CA 2.125 64.404 62.300 -0.035 0.000 1.027 637 V CB -0.806 30.892 31.823 -0.208 0.000 0.646 637 V HN 0.574 nan 8.190 nan 0.000 0.447 638 L N -1.310 119.856 121.223 -0.096 0.000 2.017 638 L HA -0.217 4.125 4.340 0.004 0.000 0.208 638 L C 2.526 179.425 176.870 0.049 0.000 1.073 638 L CA 2.177 56.983 54.840 -0.055 0.000 0.745 638 L CB -0.818 41.211 42.059 -0.050 0.000 0.894 638 L HN 0.430 nan 8.230 nan 0.000 0.432 639 Y N 0.756 120.997 120.300 -0.098 0.000 2.165 639 Y HA -0.277 4.275 4.550 0.004 0.000 0.286 639 Y C 2.736 178.625 175.900 -0.018 0.000 1.155 639 Y CA 1.735 59.779 58.100 -0.094 0.000 1.164 639 Y CB -0.336 38.002 38.460 -0.203 0.000 0.978 639 Y HN 0.064 nan 8.280 nan 0.000 0.513 640 S N 0.088 115.736 115.700 -0.087 0.000 2.382 640 S HA -0.151 4.321 4.470 0.004 0.000 0.228 640 S C 1.745 176.312 174.600 -0.055 0.000 1.027 640 S CA 1.406 59.529 58.200 -0.128 0.000 0.991 640 S CB -0.664 62.581 63.200 0.076 0.000 0.823 640 S HN 0.436 nan 8.310 nan 0.000 0.469 641 F N 2.097 121.967 119.950 -0.133 0.000 2.113 641 F HA -0.053 4.476 4.527 0.004 0.000 0.297 641 F C 2.637 178.367 175.800 -0.117 0.000 1.103 641 F CA 0.936 58.882 58.000 -0.089 0.000 1.248 641 F CB -0.758 38.214 39.000 -0.046 0.000 0.999 641 F HN 0.206 nan 8.300 nan 0.000 0.475 642 Q N -0.643 119.190 119.800 0.054 0.000 2.061 642 Q HA -0.182 4.160 4.340 0.004 0.000 0.204 642 Q C 2.353 178.281 176.000 -0.119 0.000 0.984 642 Q CA 1.903 57.687 55.803 -0.032 0.000 0.846 642 Q CB -0.563 28.157 28.738 -0.030 0.000 0.902 642 Q HN 0.262 nan 8.270 nan 0.000 0.421 643 S N 1.091 116.645 115.700 -0.244 0.000 2.399 643 S HA -0.122 4.350 4.470 0.004 0.000 0.231 643 S C 0.916 175.409 174.600 -0.179 0.000 1.022 643 S CA 1.297 59.334 58.200 -0.271 0.000 0.983 643 S CB -0.092 62.825 63.200 -0.473 0.000 0.803 643 S HN 0.317 nan 8.310 nan 0.000 0.480 644 D N 0.571 120.867 120.400 -0.173 0.000 2.328 644 D HA 0.165 4.807 4.640 0.004 0.000 0.221 644 D C -0.103 176.122 176.300 -0.126 0.000 1.072 644 D CA 0.070 53.979 54.000 -0.151 0.000 0.850 644 D CB -0.052 40.632 40.800 -0.193 0.000 0.922 644 D HN 0.269 nan 8.370 nan 0.000 0.516 645 K N -0.257 120.080 120.400 -0.104 0.000 3.257 645 K HA -0.140 4.183 4.320 0.004 0.000 0.270 645 K C -0.916 175.635 176.600 -0.081 0.000 0.984 645 K CA 0.128 56.367 56.287 -0.080 0.000 0.739 645 K CB -1.504 30.952 32.500 -0.073 0.000 1.351 645 K HN 0.017 nan 8.250 nan 0.000 0.463 646 V N 1.082 120.951 119.914 -0.074 0.000 2.448 646 V HA 0.160 4.282 4.120 0.004 0.000 0.295 646 V C 0.807 176.945 176.094 0.074 0.000 1.025 646 V CA -0.819 61.449 62.300 -0.053 0.000 0.859 646 V CB 1.952 33.638 31.823 -0.229 0.000 0.988 646 V HN 0.327 nan 8.190 nan 0.000 0.431 647 T N 5.740 120.299 114.554 0.009 0.000 2.908 647 T HA 0.406 4.758 4.350 0.004 0.000 0.325 647 T C -0.185 174.585 174.700 0.116 0.000 1.092 647 T CA 0.831 62.877 62.100 -0.090 0.000 1.125 647 T CB 0.267 68.906 68.868 -0.381 0.000 1.016 647 T HN 0.663 nan 8.240 nan 0.000 0.550 648 I N 0.911 121.481 120.570 -0.001 0.000 2.614 648 I HA 0.468 4.641 4.170 0.004 0.000 0.300 648 I C -1.844 174.311 176.117 0.064 0.000 1.825 648 I CA -0.767 60.595 61.300 0.103 0.000 0.951 648 I CB 1.320 39.330 38.000 0.017 0.000 1.487 648 I HN 0.504 nan 8.210 nan 0.000 0.581 649 V N 5.051 125.053 119.914 0.146 0.000 2.789 649 V HA 0.555 4.677 4.120 0.004 0.000 0.311 649 V C -1.253 174.890 176.094 0.081 0.000 1.073 649 V CA -0.152 62.230 62.300 0.136 0.000 0.921 649 V CB 2.331 34.314 31.823 0.266 0.000 1.009 649 V HN 0.873 nan 8.190 nan 0.000 0.426 650 D N 3.397 123.824 120.400 0.046 0.000 2.348 650 D HA 0.250 4.893 4.640 0.004 0.000 0.249 650 D C 1.207 177.504 176.300 -0.005 0.000 1.110 650 D CA -0.083 53.928 54.000 0.018 0.000 0.967 650 D CB 0.555 41.331 40.800 -0.040 0.000 1.139 650 D HN 0.737 nan 8.370 nan 0.000 0.466 651 H N -0.029 118.962 119.070 -0.133 0.000 2.489 651 H HA -0.139 4.419 4.556 0.004 0.000 0.293 651 H C 0.807 176.021 175.328 -0.190 0.000 1.066 651 H CA 1.224 57.159 56.048 -0.188 0.000 1.305 651 H CB -0.493 29.100 29.762 -0.282 0.000 1.386 651 H HN 0.522 nan 8.280 nan 0.000 0.551 652 H N 0.991 119.887 119.070 -0.291 0.000 2.343 652 H HA 0.048 4.607 4.556 0.004 0.000 0.303 652 H C 2.326 177.635 175.328 -0.032 0.000 1.068 652 H CA 1.255 57.210 56.048 -0.155 0.000 1.359 652 H CB 0.147 29.779 29.762 -0.216 0.000 1.402 652 H HN 0.328 nan 8.280 nan 0.000 0.515 653 S N 1.033 116.787 115.700 0.090 0.000 2.348 653 S HA -0.130 4.343 4.470 0.004 0.000 0.221 653 S C 2.501 177.172 174.600 0.119 0.000 1.033 653 S CA 1.039 59.296 58.200 0.095 0.000 1.010 653 S CB -0.437 62.812 63.200 0.080 0.000 0.891 653 S HN 0.523 nan 8.310 nan 0.000 0.442 654 A N 1.625 124.516 122.820 0.117 0.000 1.940 654 A HA -0.169 4.153 4.320 0.004 0.000 0.219 654 A C 2.445 180.129 177.584 0.166 0.000 1.176 654 A CA 2.329 54.453 52.037 0.145 0.000 0.631 654 A CB -1.421 17.651 19.000 0.121 0.000 0.814 654 A HN 0.673 nan 8.150 nan 0.000 0.446 655 T N -2.646 111.992 114.554 0.139 0.000 2.942 655 T HA -0.066 4.287 4.350 0.004 0.000 0.265 655 T C 1.729 176.566 174.700 0.229 0.000 1.062 655 T CA 1.361 63.569 62.100 0.181 0.000 1.139 655 T CB -0.205 68.735 68.868 0.120 0.000 0.883 655 T HN 0.618 nan 8.240 nan 0.000 0.468 656 E N 1.079 121.384 120.200 0.175 0.000 2.047 656 E HA -0.102 4.250 4.350 0.004 0.000 0.191 656 E C 2.385 179.078 176.600 0.155 0.000 0.987 656 E CA 1.130 57.621 56.400 0.152 0.000 0.799 656 E CB -0.249 29.521 29.700 0.117 0.000 0.752 656 E HN 0.486 nan 8.360 nan 0.000 0.449 657 S N 0.176 115.975 115.700 0.166 0.000 2.370 657 S HA -0.180 4.292 4.470 0.004 0.000 0.226 657 S C 1.518 176.245 174.600 0.211 0.000 1.033 657 S CA 1.261 59.561 58.200 0.166 0.000 1.011 657 S CB -0.475 62.827 63.200 0.170 0.000 0.852 657 S HN 0.406 nan 8.310 nan 0.000 0.457 658 F N 2.294 122.319 119.950 0.124 0.000 2.171 658 F HA -0.117 4.413 4.527 0.004 0.000 0.300 658 F C 1.823 177.721 175.800 0.164 0.000 1.090 658 F CA 1.020 59.116 58.000 0.160 0.000 1.293 658 F CB -0.284 38.791 39.000 0.126 0.000 1.013 658 F HN 0.104 nan 8.300 nan 0.000 0.486 659 I N 0.761 121.368 120.570 0.060 0.000 2.163 659 I HA -0.300 3.872 4.170 0.004 0.000 0.243 659 I C 2.247 178.307 176.117 -0.094 0.000 1.085 659 I CA 1.535 62.805 61.300 -0.049 0.000 1.347 659 I CB -1.340 36.706 38.000 0.077 0.000 1.044 659 I HN 0.210 nan 8.210 nan 0.000 0.408 660 K N -0.299 120.098 120.400 -0.004 0.000 2.032 660 K HA -0.269 4.054 4.320 0.004 0.000 0.209 660 K C 2.202 178.801 176.600 -0.000 0.000 1.048 660 K CA 1.909 58.202 56.287 0.011 0.000 0.927 660 K CB -0.511 32.023 32.500 0.056 0.000 0.712 660 K HN 0.358 nan 8.250 nan 0.000 0.441 661 H N 0.844 119.857 119.070 -0.096 0.000 2.353 661 H HA -0.053 4.505 4.556 0.004 0.000 0.300 661 H C 2.050 177.275 175.328 -0.172 0.000 1.090 661 H CA 1.942 57.931 56.048 -0.099 0.000 1.327 661 H CB -0.064 29.656 29.762 -0.070 0.000 1.383 661 H HN 0.114 nan 8.280 nan 0.000 0.508 662 M N 0.245 119.540 119.600 -0.507 0.000 2.065 662 M HA -0.192 4.291 4.480 0.004 0.000 0.259 662 M C 2.026 178.238 176.300 -0.147 0.000 1.069 662 M CA 2.291 57.294 55.300 -0.495 0.000 1.110 662 M CB -0.069 32.192 32.600 -0.566 0.000 1.328 662 M HN 0.452 nan 8.290 nan 0.000 0.405 663 E N 0.131 120.259 120.200 -0.119 0.000 2.058 663 E HA -0.275 4.077 4.350 0.004 0.000 0.194 663 E C 1.773 178.377 176.600 0.007 0.000 0.997 663 E CA 1.788 58.160 56.400 -0.047 0.000 0.801 663 E CB -0.600 29.060 29.700 -0.066 0.000 0.746 663 E HN 0.687 nan 8.360 nan 0.000 0.450 664 N N 0.482 119.159 118.700 -0.038 0.000 2.137 664 N HA -0.215 4.527 4.740 0.004 0.000 0.190 664 N C 1.666 177.155 175.510 -0.034 0.000 1.017 664 N CA 0.798 53.838 53.050 -0.017 0.000 0.859 664 N CB 0.157 38.645 38.487 0.002 0.000 1.002 664 N HN 0.114 nan 8.380 nan 0.000 0.428 665 E N -0.394 119.726 120.200 -0.132 0.000 2.274 665 E HA -0.144 4.208 4.350 0.004 0.000 0.194 665 E C 1.255 177.782 176.600 -0.123 0.000 0.996 665 E CA 0.642 56.929 56.400 -0.187 0.000 0.840 665 E CB -0.099 29.352 29.700 -0.416 0.000 0.772 665 E HN 0.576 nan 8.360 nan 0.000 0.491 666 Y N 1.317 121.551 120.300 -0.110 0.000 2.243 666 Y HA -0.075 4.478 4.550 0.004 0.000 0.293 666 Y C 2.444 178.328 175.900 -0.026 0.000 1.124 666 Y CA 1.297 59.368 58.100 -0.049 0.000 1.159 666 Y CB 0.041 38.479 38.460 -0.036 0.000 1.008 666 Y HN 0.029 nan 8.280 nan 0.000 0.527 667 R N -1.160 119.414 120.500 0.124 0.000 2.323 667 R HA 0.008 4.350 4.340 0.004 0.000 0.198 667 R C 1.844 178.164 176.300 0.032 0.000 0.988 667 R CA 1.036 57.177 56.100 0.069 0.000 1.041 667 R CB -0.996 29.334 30.300 0.051 0.000 0.926 667 R HN 0.382 nan 8.270 nan 0.000 0.476 668 C N 1.378 120.685 119.300 0.012 0.000 2.664 668 C HA 0.214 4.676 4.460 0.004 0.000 0.285 668 C C 2.069 177.048 174.990 -0.018 0.000 1.386 668 C CA 0.296 59.316 59.018 0.002 0.000 1.753 668 C CB 0.006 27.749 27.740 0.005 0.000 2.115 668 C HN 0.678 nan 8.230 nan 0.000 0.577 669 R N -0.114 120.351 120.500 -0.059 0.000 2.596 669 R HA 0.390 4.732 4.340 0.004 0.000 0.369 669 R C 0.910 177.147 176.300 -0.104 0.000 1.042 669 R CA 0.751 56.806 56.100 -0.075 0.000 1.120 669 R CB -0.247 30.005 30.300 -0.080 0.000 1.353 669 R HN 0.625 nan 8.270 nan 0.000 0.564 670 G N -0.373 108.366 108.800 -0.101 0.000 2.147 670 G HA2 -0.077 3.885 3.960 0.004 0.000 0.244 670 G HA3 -0.077 3.885 3.960 0.004 0.000 0.244 670 G C 0.249 174.998 174.900 -0.251 0.000 1.005 670 G CA -0.037 45.002 45.100 -0.102 0.000 0.713 670 G HN 1.009 nan 8.290 nan 0.000 0.515 671 G N -2.567 105.917 108.800 -0.527 0.000 2.339 671 G HA2 0.532 4.494 3.960 0.004 0.000 0.302 671 G HA3 0.532 4.494 3.960 0.004 0.000 0.302 671 G C -0.827 173.672 174.900 -0.669 0.000 1.425 671 G CA 0.297 44.879 45.100 -0.863 0.000 0.899 671 G HN 1.826 nan 8.290 nan 0.000 0.619 672 C N 2.504 121.463 119.300 -0.568 0.000 3.220 672 C HA 0.607 5.070 4.460 0.004 0.000 0.352 672 C C -2.474 172.387 174.990 -0.216 0.000 1.031 672 C CA -1.192 57.644 59.018 -0.304 0.000 1.338 672 C CB 0.595 28.196 27.740 -0.231 0.000 1.763 672 C HN 0.683 nan 8.230 nan 0.000 0.548 673 P HA 0.345 nan 4.420 nan 0.000 0.263 673 P C -0.521 176.672 177.300 -0.180 0.000 1.195 673 P CA 0.766 63.489 63.100 -0.628 0.000 0.762 673 P CB 0.946 32.064 31.700 -0.970 0.000 0.799 674 A N 2.681 125.475 122.820 -0.043 0.000 2.455 674 A HA 0.428 4.751 4.320 0.004 0.000 0.300 674 A C -1.007 176.645 177.584 0.113 0.000 1.040 674 A CA -0.551 51.558 52.037 0.121 0.000 0.697 674 A CB 1.348 20.550 19.000 0.338 0.000 1.265 674 A HN 0.448 nan 8.150 nan 0.000 0.407 675 D N 1.895 122.354 120.400 0.099 0.000 2.454 675 D HA 0.143 4.785 4.640 0.004 0.000 0.225 675 D C 0.754 177.200 176.300 0.243 0.000 1.081 675 D CA -0.491 53.596 54.000 0.146 0.000 0.864 675 D CB 0.448 41.283 40.800 0.059 0.000 1.040 675 D HN 0.617 nan 8.370 nan 0.000 0.517 676 W N 3.931 125.280 121.300 0.083 0.000 2.318 676 W HA -0.275 4.387 4.660 0.004 0.000 0.313 676 W C 1.712 178.279 176.519 0.079 0.000 1.221 676 W CA 1.224 58.608 57.345 0.064 0.000 1.266 676 W CB 0.023 29.497 29.460 0.024 0.000 1.150 676 W HN 0.301 nan 8.180 nan 0.000 0.496 677 V N -0.442 119.811 119.914 0.565 0.000 2.380 677 V HA -0.327 3.796 4.120 0.004 0.000 0.251 677 V C 1.513 177.761 176.094 0.257 0.000 1.063 677 V CA 2.164 64.737 62.300 0.455 0.000 1.055 677 V CB -0.933 31.153 31.823 0.438 0.000 0.657 677 V HN 0.331 nan 8.190 nan 0.000 0.455 678 W N -1.642 119.671 121.300 0.021 0.000 2.872 678 W HA 0.263 4.925 4.660 0.004 0.000 0.266 678 W C 2.134 178.571 176.519 -0.138 0.000 1.276 678 W CA -0.179 57.142 57.345 -0.040 0.000 1.471 678 W CB -0.081 29.373 29.460 -0.010 0.000 1.071 678 W HN 0.080 nan 8.180 nan 0.000 0.619 679 I N -0.121 120.446 120.570 -0.005 0.000 2.233 679 I HA -0.089 4.084 4.170 0.004 0.000 0.243 679 I C 0.757 176.700 176.117 -0.290 0.000 1.093 679 I CA 0.806 61.974 61.300 -0.221 0.000 1.380 679 I CB -1.532 36.279 38.000 -0.316 0.000 1.067 679 I HN -0.433 nan 8.210 nan 0.000 0.413 680 V N 3.798 123.451 119.914 -0.435 0.000 2.599 680 V HA 0.033 4.155 4.120 0.004 0.000 0.300 680 V C -1.916 174.014 176.094 -0.274 0.000 1.034 680 V CA -0.904 61.130 62.300 -0.444 0.000 1.115 680 V CB -0.129 31.209 31.823 -0.807 0.000 0.934 680 V HN 0.153 nan 8.190 nan 0.000 0.485 681 P HA 0.125 nan 4.420 nan 0.000 0.269 681 P C -1.880 175.294 177.300 -0.209 0.000 1.215 681 P CA -1.137 61.840 63.100 -0.205 0.000 0.780 681 P CB 0.027 31.604 31.700 -0.206 0.000 0.898 682 P HA -0.016 nan 4.420 nan 0.000 0.251 682 P C -0.115 177.074 177.300 -0.185 0.000 1.251 682 P CA 1.096 64.081 63.100 -0.191 0.000 0.763 682 P CB -0.128 31.452 31.700 -0.200 0.000 1.067 683 M N -4.292 115.171 119.600 -0.228 0.000 2.471 683 M HA 0.421 4.904 4.480 0.004 0.000 0.284 683 M C -0.502 175.678 176.300 -0.199 0.000 1.203 683 M CA -0.462 54.709 55.300 -0.216 0.000 0.915 683 M CB 1.727 34.162 32.600 -0.274 0.000 1.734 683 M HN -0.320 nan 8.290 nan 0.000 0.485 684 S N 0.903 116.533 115.700 -0.117 0.000 3.473 684 S HA -0.203 4.270 4.470 0.004 0.000 0.339 684 S C 1.155 175.698 174.600 -0.095 0.000 1.148 684 S CA 1.175 59.339 58.200 -0.060 0.000 0.969 684 S CB -2.040 61.192 63.200 0.054 0.000 0.936 684 S HN 1.269 nan 8.310 nan 0.000 0.530 685 G N 2.167 110.883 108.800 -0.140 0.000 2.703 685 G HA2 -0.381 3.581 3.960 0.004 0.000 0.222 685 G HA3 -0.381 3.581 3.960 0.004 0.000 0.222 685 G C 1.430 176.107 174.900 -0.373 0.000 1.183 685 G CA 1.748 46.756 45.100 -0.152 0.000 0.775 685 G HN 1.306 nan 8.290 nan 0.000 0.615 686 S N 0.644 115.847 115.700 -0.829 0.000 2.555 686 S HA 0.050 4.523 4.470 0.004 0.000 0.230 686 S C 2.011 176.504 174.600 -0.177 0.000 0.978 686 S CA 0.959 58.521 58.200 -1.062 0.000 0.934 686 S CB -0.356 62.120 63.200 -1.207 0.000 0.766 686 S HN 0.794 nan 8.310 nan 0.000 0.533 687 I N 0.677 121.217 120.570 -0.050 0.000 3.861 687 I HA 0.268 4.441 4.170 0.004 0.000 0.329 687 I C 0.213 176.449 176.117 0.198 0.000 1.321 687 I CA -0.425 60.943 61.300 0.113 0.000 1.126 687 I CB -0.520 37.546 38.000 0.110 0.000 1.018 687 I HN 0.165 nan 8.210 nan 0.000 0.407 688 T N -1.846 112.810 114.554 0.170 0.000 2.888 688 T HA 0.469 4.821 4.350 0.004 0.000 0.284 688 T C -1.651 173.205 174.700 0.260 0.000 1.017 688 T CA -1.897 60.319 62.100 0.193 0.000 1.022 688 T CB 1.900 70.830 68.868 0.103 0.000 1.013 688 T HN -0.109 nan 8.240 nan 0.000 0.465 689 P HA -0.082 nan 4.420 nan 0.000 0.220 689 P C 1.821 179.308 177.300 0.312 0.000 1.148 689 P CA 0.948 64.237 63.100 0.314 0.000 0.803 689 P CB -0.340 31.492 31.700 0.220 0.000 0.782 690 V N -3.697 116.350 119.914 0.221 0.000 2.594 690 V HA -0.213 3.909 4.120 0.004 0.000 0.253 690 V C 2.365 178.505 176.094 0.077 0.000 1.069 690 V CA 1.302 63.698 62.300 0.159 0.000 1.082 690 V CB -2.271 29.581 31.823 0.047 0.000 0.680 690 V HN -0.117 nan 8.190 nan 0.000 0.469 691 F N 1.714 121.596 119.950 -0.113 0.000 2.134 691 F HA -0.140 4.389 4.527 0.003 0.000 0.299 691 F C 2.480 178.333 175.800 0.088 0.000 1.097 691 F CA 2.177 60.092 58.000 -0.143 0.000 1.264 691 F CB -0.250 38.552 39.000 -0.329 0.000 1.001 691 F HN 0.268 nan 8.300 nan 0.000 0.479 692 H N -0.870 118.504 119.070 0.507 0.000 2.533 692 H HA 0.098 4.656 4.556 0.004 0.000 0.271 692 H C 0.241 175.814 175.328 0.408 0.000 1.000 692 H CA 0.170 56.482 56.048 0.441 0.000 1.149 692 H CB -0.280 29.720 29.762 0.396 0.000 1.375 692 H HN 0.251 nan 8.280 nan 0.000 0.582 693 Q N 1.867 121.931 119.800 0.439 0.000 2.290 693 Q HA 0.163 4.505 4.340 0.004 0.000 0.259 693 Q C -0.513 175.727 176.000 0.400 0.000 0.941 693 Q CA -0.405 55.618 55.803 0.367 0.000 0.912 693 Q CB 0.904 29.819 28.738 0.295 0.000 1.244 693 Q HN 0.236 nan 8.270 nan 0.000 0.441 694 E N 3.545 123.927 120.200 0.303 0.000 2.343 694 E HA 0.369 4.722 4.350 0.004 0.000 0.269 694 E C -0.568 176.173 176.600 0.235 0.000 1.047 694 E CA -0.004 56.543 56.400 0.245 0.000 0.874 694 E CB 0.985 30.810 29.700 0.209 0.000 1.033 694 E HN 0.607 nan 8.360 nan 0.000 0.409 695 M N 2.481 122.225 119.600 0.239 0.000 2.484 695 M HA 0.381 4.864 4.480 0.004 0.000 0.289 695 M C -1.121 175.301 176.300 0.205 0.000 1.206 695 M CA -0.643 54.812 55.300 0.257 0.000 0.892 695 M CB 1.880 34.677 32.600 0.328 0.000 1.712 695 M HN 0.224 nan 8.290 nan 0.000 0.462 696 L N 1.965 123.324 121.223 0.226 0.000 2.307 696 L HA 0.523 4.865 4.340 0.004 0.000 0.284 696 L C -0.420 176.532 176.870 0.137 0.000 1.023 696 L CA -0.389 54.587 54.840 0.226 0.000 0.810 696 L CB 1.477 43.741 42.059 0.341 0.000 1.231 696 L HN 0.715 nan 8.230 nan 0.000 0.423 697 N N 3.100 121.881 118.700 0.134 0.000 2.407 697 N HA 0.527 5.269 4.740 0.004 0.000 0.277 697 N C -1.770 173.810 175.510 0.116 0.000 0.995 697 N CA -0.411 52.644 53.050 0.008 0.000 0.903 697 N CB 1.385 39.897 38.487 0.042 0.000 1.218 697 N HN 0.489 nan 8.380 nan 0.000 0.487 698 Y N 0.144 120.457 120.300 0.021 0.000 2.609 698 Y HA 0.493 5.045 4.550 0.004 0.000 0.336 698 Y C -1.149 174.746 175.900 -0.008 0.000 1.129 698 Y CA -1.340 56.767 58.100 0.012 0.000 1.040 698 Y CB 0.767 39.246 38.460 0.032 0.000 1.310 698 Y HN 0.161 nan 8.280 nan 0.000 0.460 699 R N 2.453 123.048 120.500 0.157 0.000 2.265 699 R HA 0.672 5.014 4.340 0.004 0.000 0.319 699 R C -1.271 175.083 176.300 0.090 0.000 1.006 699 R CA -0.665 55.470 56.100 0.058 0.000 0.880 699 R CB 1.320 31.634 30.300 0.023 0.000 1.077 699 R HN 0.712 nan 8.270 nan 0.000 0.454 700 L N 1.506 122.749 121.223 0.032 0.000 2.354 700 L HA 0.533 4.875 4.340 0.004 0.000 0.264 700 L C 0.287 177.151 176.870 -0.011 0.000 1.008 700 L CA -0.966 53.894 54.840 0.034 0.000 0.819 700 L CB 2.400 44.479 42.059 0.034 0.000 1.339 700 L HN 0.675 nan 8.230 nan 0.000 0.420 701 T N -1.264 113.292 114.554 0.002 0.000 2.912 701 T HA 0.625 4.977 4.350 0.004 0.000 0.288 701 T C -2.650 172.064 174.700 0.023 0.000 1.030 701 T CA -2.165 59.924 62.100 -0.018 0.000 1.020 701 T CB 1.731 70.593 68.868 -0.010 0.000 1.056 701 T HN 0.197 nan 8.240 nan 0.000 0.480 702 P HA 0.330 nan 4.420 nan 0.000 0.270 702 P C -0.505 176.684 177.300 -0.186 0.000 1.227 702 P CA -0.234 62.788 63.100 -0.130 0.000 0.788 702 P CB 0.412 32.007 31.700 -0.175 0.000 0.926 703 S N -0.745 114.791 115.700 -0.274 0.000 2.588 703 S HA 0.653 5.125 4.470 0.004 0.000 0.269 703 S C -1.537 172.818 174.600 -0.408 0.000 1.157 703 S CA -0.829 57.200 58.200 -0.285 0.000 0.824 703 S CB 0.696 63.810 63.200 -0.143 0.000 1.126 703 S HN 0.139 nan 8.310 nan 0.000 0.464 704 F N 1.269 121.153 119.950 -0.111 0.000 2.426 704 F HA 0.614 5.144 4.527 0.004 0.000 0.348 704 F C 0.673 176.379 175.800 -0.156 0.000 1.124 704 F CA -0.341 57.601 58.000 -0.098 0.000 1.008 704 F CB 1.580 40.512 39.000 -0.112 0.000 1.139 704 F HN 0.511 nan 8.300 nan 0.000 0.452 705 E N 2.284 122.517 120.200 0.055 0.000 2.320 705 E HA 0.319 4.671 4.350 0.004 0.000 0.264 705 E C -1.125 175.461 176.600 -0.023 0.000 0.923 705 E CA -0.870 55.487 56.400 -0.072 0.000 0.796 705 E CB 1.998 31.684 29.700 -0.024 0.000 1.262 705 E HN 0.506 nan 8.360 nan 0.000 0.428 706 Y N 0.605 120.917 120.300 0.020 0.000 2.298 706 Y HA 0.183 4.735 4.550 0.004 0.000 0.329 706 Y C 0.940 176.830 175.900 -0.017 0.000 1.293 706 Y CA -0.316 57.783 58.100 -0.002 0.000 1.388 706 Y CB 1.084 39.533 38.460 -0.019 0.000 1.309 706 Y HN 0.286 nan 8.280 nan 0.000 0.544 707 Q N 0.303 120.186 119.800 0.139 0.000 2.462 707 Q HA 0.531 4.874 4.340 0.004 0.000 0.285 707 Q C -3.098 172.854 176.000 -0.080 0.000 1.035 707 Q CA -2.461 53.353 55.803 0.018 0.000 0.799 707 Q CB 1.488 30.227 28.738 0.001 0.000 1.452 707 Q HN 0.292 nan 8.270 nan 0.000 0.404 708 P HA 0.022 nan 4.420 nan 0.000 0.268 708 P C -0.866 176.211 177.300 -0.371 0.000 1.208 708 P CA 0.015 62.991 63.100 -0.208 0.000 0.777 708 P CB 0.386 31.983 31.700 -0.171 0.000 0.875 709 D N 3.212 123.276 120.400 -0.561 0.000 2.455 709 D HA -0.022 4.620 4.640 0.004 0.000 0.241 709 D C -1.046 174.597 176.300 -1.095 0.000 1.138 709 D CA -0.810 52.552 54.000 -1.063 0.000 0.877 709 D CB 0.666 40.473 40.800 -1.654 0.000 1.187 709 D HN 0.275 nan 8.370 nan 0.000 0.451 710 P HA -0.163 nan 4.420 nan 0.000 0.217 710 P C 1.327 178.103 177.300 -0.874 0.000 1.148 710 P CA 1.322 63.842 63.100 -0.967 0.000 0.828 710 P CB -0.135 30.767 31.700 -1.331 0.000 0.783 711 W N 0.589 121.447 121.300 -0.737 0.000 2.595 711 W HA 0.125 4.788 4.660 0.004 0.000 0.257 711 W C 1.256 177.779 176.519 0.007 0.000 1.267 711 W CA 0.410 57.584 57.345 -0.284 0.000 1.300 711 W CB -2.305 27.113 29.460 -0.069 0.000 1.120 711 W HN -0.084 nan 8.180 nan 0.000 0.618 712 N N 0.078 118.660 118.700 -0.197 0.000 2.398 712 N HA -0.015 4.728 4.740 0.004 0.000 0.188 712 N C 1.384 176.884 175.510 -0.016 0.000 1.122 712 N CA 1.236 54.270 53.050 -0.026 0.000 0.866 712 N CB 0.162 38.570 38.487 -0.131 0.000 0.970 712 N HN 0.360 nan 8.380 nan 0.000 0.462 713 T N -3.823 110.705 114.554 -0.043 0.000 3.057 713 T HA -0.013 4.340 4.350 0.004 0.000 0.254 713 T C 0.478 175.205 174.700 0.045 0.000 0.965 713 T CA -0.293 61.800 62.100 -0.012 0.000 0.978 713 T CB -0.320 68.509 68.868 -0.065 0.000 1.169 713 T HN 0.065 nan 8.240 nan 0.000 0.489 714 H N 1.928 120.971 119.070 -0.046 0.000 3.140 714 H HA 0.316 4.875 4.556 0.004 0.000 0.316 714 H C -0.564 174.747 175.328 -0.028 0.000 0.986 714 H CA 0.098 56.107 56.048 -0.064 0.000 1.397 714 H CB 0.225 29.935 29.762 -0.088 0.000 1.377 714 H HN 0.144 nan 8.280 nan 0.000 0.585 715 V N 7.717 127.248 119.914 -0.637 0.000 2.320 715 V HA 0.035 4.157 4.120 0.004 0.000 0.265 715 V C -0.259 175.345 176.094 -0.817 0.000 1.048 715 V CA -0.466 61.563 62.300 -0.451 0.000 0.865 715 V CB -0.512 31.180 31.823 -0.218 0.000 1.043 715 V HN 0.729 nan 8.190 nan 0.000 0.474 716 W N 5.655 126.658 121.300 -0.496 0.000 2.158 716 W HA 0.315 4.977 4.660 0.004 0.000 0.339 716 W C 0.773 177.226 176.519 -0.111 0.000 1.294 716 W CA -0.167 57.036 57.345 -0.236 0.000 1.231 716 W CB 0.503 29.949 29.460 -0.023 0.000 1.143 716 W HN 0.312 nan 8.180 nan 0.000 0.571 717 K N 0.000 120.510 120.400 0.183 0.000 2.780 717 K HA 0.000 4.322 4.320 0.004 0.000 0.191 717 K CA 0.000 56.354 56.287 0.111 0.000 0.838 717 K CB 0.000 32.540 32.500 0.067 0.000 1.064 717 K HN 0.000 nan 8.250 nan 0.000 0.543