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 3hsp_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP SXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.198 176.300 -0.170 0.000 0.893 299 R CA 0.000 56.004 56.100 -0.160 0.000 0.921 299 R CB 0.000 30.084 30.300 -0.360 0.000 0.687 300 F N 2.387 122.410 119.950 0.120 0.000 2.402 300 F HA 0.513 4.706 4.527 -0.555 0.000 0.355 300 F C -0.129 175.737 175.800 0.110 0.000 1.123 300 F CA -0.854 57.233 58.000 0.145 0.000 1.021 300 F CB 1.311 40.351 39.000 0.067 0.000 1.160 300 F HN -0.161 nan 8.300 nan 0.000 0.451 301 L N 4.334 125.737 121.223 0.301 0.000 2.325 301 L HA 0.538 4.545 4.340 -0.555 0.000 0.278 301 L C -0.023 176.924 176.870 0.127 0.000 1.023 301 L CA -0.942 53.962 54.840 0.107 0.000 0.811 301 L CB 1.493 43.499 42.059 -0.088 0.000 1.249 301 L HN 0.423 nan 8.230 nan 0.000 0.431 302 K N 2.747 123.191 120.400 0.073 0.000 2.138 302 K HA 0.619 4.606 4.320 -0.555 0.000 0.263 302 K C -0.843 175.769 176.600 0.020 0.000 0.965 302 K CA -0.635 55.677 56.287 0.041 0.000 0.868 302 K CB 2.677 35.185 32.500 0.012 0.000 1.083 302 K HN 0.431 nan 8.250 nan 0.000 0.443 303 V N -0.741 119.157 119.914 -0.027 0.000 2.540 303 V HA 0.533 4.320 4.120 -0.555 0.000 0.302 303 V C -0.455 175.573 176.094 -0.109 0.000 1.035 303 V CA -1.049 61.228 62.300 -0.038 0.000 0.873 303 V CB 1.687 33.488 31.823 -0.037 0.000 0.992 303 V HN 0.724 nan 8.190 nan 0.000 0.428 304 K N 3.462 123.802 120.400 -0.100 0.000 2.221 304 K HA 0.432 4.419 4.320 -0.555 0.000 0.258 304 K C -0.706 175.800 176.600 -0.156 0.000 0.944 304 K CA -0.667 55.477 56.287 -0.237 0.000 0.823 304 K CB 1.663 33.868 32.500 -0.491 0.000 1.113 304 K HN 0.897 nan 8.250 nan 0.000 0.431 305 N N 3.664 122.282 118.700 -0.137 0.000 2.434 305 N HA 0.088 4.495 4.740 -0.555 0.000 0.272 305 N C -0.359 175.130 175.510 -0.034 0.000 1.040 305 N CA -0.229 52.839 53.050 0.029 0.000 0.956 305 N CB 0.538 39.057 38.487 0.052 0.000 1.108 305 N HN 0.664 nan 8.380 nan 0.000 0.481 306 W N 2.037 123.421 121.300 0.139 0.000 3.197 306 W HA 0.237 4.564 4.660 -0.555 0.000 0.274 306 W C 1.851 178.426 176.519 0.093 0.000 1.297 306 W CA -0.243 57.176 57.345 0.124 0.000 1.662 306 W CB 0.515 30.072 29.460 0.162 0.000 1.106 306 W HN 0.640 nan 8.180 nan 0.000 0.663 307 E N -0.482 119.855 120.200 0.229 0.000 2.075 307 E HA -0.114 3.903 4.350 -0.555 0.000 0.190 307 E C 2.109 178.731 176.600 0.037 0.000 0.969 307 E CA 1.783 58.216 56.400 0.055 0.000 0.815 307 E CB -0.002 29.684 29.700 -0.024 0.000 0.776 307 E HN 0.145 nan 8.360 nan 0.000 0.457 308 T N -2.292 112.281 114.554 0.033 0.000 3.060 308 T HA 0.053 4.070 4.350 -0.555 0.000 0.249 308 T C 0.444 175.121 174.700 -0.037 0.000 1.079 308 T CA 0.372 62.471 62.100 -0.001 0.000 1.013 308 T CB 0.281 69.152 68.868 0.004 0.000 0.975 308 T HN -0.055 nan 8.240 nan 0.000 0.518 309 D N 0.240 120.597 120.400 -0.072 0.000 3.028 309 D HA -0.137 4.170 4.640 -0.555 0.000 0.211 309 D C -0.041 176.170 176.300 -0.148 0.000 1.136 309 D CA 0.593 54.505 54.000 -0.147 0.000 0.987 309 D CB -1.883 38.850 40.800 -0.111 0.000 1.128 309 D HN 0.462 nan 8.370 nan 0.000 0.406 310 V N 0.522 120.371 119.914 -0.109 0.000 2.694 310 V HA 0.110 3.897 4.120 -0.555 0.000 0.306 310 V C 0.965 176.970 176.094 -0.149 0.000 1.054 310 V CA 0.127 62.362 62.300 -0.108 0.000 1.161 310 V CB 1.504 33.279 31.823 -0.081 0.000 0.916 310 V HN -0.030 nan 8.190 nan 0.000 0.490 311 V N 6.689 126.517 119.914 -0.144 0.000 2.540 311 V HA 0.511 4.298 4.120 -0.555 0.000 0.302 311 V C -0.168 175.832 176.094 -0.157 0.000 1.035 311 V CA -0.499 61.707 62.300 -0.157 0.000 0.873 311 V CB 1.686 33.429 31.823 -0.133 0.000 0.992 311 V HN 0.637 nan 8.190 nan 0.000 0.428 312 L N 3.308 124.395 121.223 -0.227 0.000 2.330 312 L HA 0.701 4.708 4.340 -0.555 0.000 0.271 312 L C 0.066 176.859 176.870 -0.128 0.000 1.013 312 L CA -0.447 54.228 54.840 -0.275 0.000 0.816 312 L CB 2.263 43.876 42.059 -0.744 0.000 1.287 312 L HN 0.522 nan 8.230 nan 0.000 0.435 313 T N -0.002 114.578 114.554 0.043 0.000 2.770 313 T HA 0.200 4.217 4.350 -0.555 0.000 0.283 313 T C -0.778 174.117 174.700 0.326 0.000 0.988 313 T CA -0.451 61.737 62.100 0.146 0.000 0.957 313 T CB 1.226 70.139 68.868 0.075 0.000 0.930 313 T HN 0.435 nan 8.240 nan 0.000 0.443 314 D N 2.400 123.026 120.400 0.378 0.000 2.274 314 D HA 0.211 4.518 4.640 -0.555 0.000 0.239 314 D C 0.858 177.349 176.300 0.318 0.000 1.104 314 D CA -0.275 53.962 54.000 0.394 0.000 0.840 314 D CB 1.493 42.571 40.800 0.464 0.000 1.100 314 D HN 0.643 nan 8.370 nan 0.000 0.477 315 T N 0.957 115.583 114.554 0.120 0.000 2.971 315 T HA -0.025 3.992 4.350 -0.555 0.000 0.252 315 T C 1.801 176.395 174.700 -0.177 0.000 1.022 315 T CA -0.251 61.847 62.100 -0.004 0.000 0.980 315 T CB 0.115 68.915 68.868 -0.113 0.000 1.044 315 T HN 0.245 nan 8.240 nan 0.000 0.501 316 L N 2.967 124.119 121.223 -0.117 0.000 2.275 316 L HA -0.024 3.983 4.340 -0.555 0.000 0.215 316 L C 2.473 179.166 176.870 -0.295 0.000 1.119 316 L CA 1.624 56.381 54.840 -0.138 0.000 0.790 316 L CB -0.812 41.226 42.059 -0.036 0.000 0.919 316 L HN 0.578 nan 8.230 nan 0.000 0.443 317 H N -1.544 117.212 119.070 -0.523 0.000 2.545 317 H HA -0.078 4.145 4.556 -0.555 0.000 0.282 317 H C 1.760 176.827 175.328 -0.434 0.000 1.020 317 H CA 1.106 56.547 56.048 -1.012 0.000 1.243 317 H CB -0.444 28.693 29.762 -1.041 0.000 1.377 317 H HN 0.434 nan 8.280 nan 0.000 0.581 318 L N 0.762 121.537 121.223 -0.746 0.000 2.478 318 L HA -0.023 3.984 4.340 -0.555 0.000 0.223 318 L C 1.791 178.543 176.870 -0.197 0.000 1.140 318 L CA 0.740 55.330 54.840 -0.417 0.000 0.842 318 L CB -0.042 41.799 42.059 -0.364 0.000 0.953 318 L HN 0.149 nan 8.230 nan 0.000 0.452 319 K N -0.363 119.934 120.400 -0.171 0.000 2.437 319 K HA 0.094 4.081 4.320 -0.555 0.000 0.198 319 K C 0.788 177.377 176.600 -0.019 0.000 1.024 319 K CA -0.068 56.177 56.287 -0.070 0.000 1.148 319 K CB 0.274 32.746 32.500 -0.047 0.000 0.860 319 K HN 0.084 nan 8.250 nan 0.000 0.515 320 S N 1.282 116.963 115.700 -0.033 0.000 2.528 320 S HA 0.064 4.200 4.470 -0.555 0.000 0.277 320 S C 0.982 175.609 174.600 0.045 0.000 1.297 320 S CA -0.429 57.800 58.200 0.048 0.000 1.052 320 S CB 0.856 64.089 63.200 0.055 0.000 0.917 320 S HN 0.300 nan 8.310 nan 0.000 0.492 321 T N 4.940 119.530 114.554 0.061 0.000 3.246 321 T HA 0.298 4.315 4.350 -0.555 0.000 0.231 321 T C 1.103 175.830 174.700 0.045 0.000 0.986 321 T CA -0.287 61.840 62.100 0.045 0.000 1.340 321 T CB -0.561 68.332 68.868 0.041 0.000 1.063 321 T HN 0.525 nan 8.240 nan 0.000 0.427 322 L N 1.547 122.798 121.223 0.046 0.000 2.476 322 L HA 0.319 4.326 4.340 -0.555 0.000 0.255 322 L C 0.490 177.391 176.870 0.050 0.000 1.218 322 L CA -0.596 54.269 54.840 0.042 0.000 0.819 322 L CB 0.472 42.552 42.059 0.034 0.000 1.119 322 L HN 0.346 nan 8.230 nan 0.000 0.485 323 E N -0.746 119.481 120.200 0.044 0.000 2.391 323 E HA 0.019 4.035 4.350 -0.555 0.000 0.255 323 E C 0.771 177.403 176.600 0.054 0.000 1.187 323 E CA 0.454 56.882 56.400 0.047 0.000 0.941 323 E CB 0.644 30.368 29.700 0.040 0.000 1.010 323 E HN 0.643 nan 8.360 nan 0.000 0.458 324 T N -2.453 112.135 114.554 0.057 0.000 3.015 324 T HA 0.326 4.343 4.350 -0.555 0.000 0.250 324 T C 1.328 176.059 174.700 0.053 0.000 1.057 324 T CA 0.425 62.562 62.100 0.061 0.000 1.066 324 T CB 0.213 69.124 68.868 0.072 0.000 0.959 324 T HN 0.648 nan 8.240 nan 0.000 0.488 325 G N 0.748 109.577 108.800 0.048 0.000 2.604 325 G HA2 -0.230 3.397 3.960 -0.555 0.000 0.205 325 G HA3 -0.230 3.397 3.960 -0.555 0.000 0.205 325 G C 0.348 175.274 174.900 0.043 0.000 1.186 325 G CA -0.329 44.798 45.100 0.045 0.000 0.753 325 G HN 0.742 nan 8.290 nan 0.000 0.526 326 C N 2.916 122.243 119.300 0.045 0.000 2.676 326 C HA 0.635 4.762 4.460 -0.555 0.000 0.416 326 C C 1.470 176.484 174.990 0.039 0.000 1.299 326 C CA 0.778 59.821 59.018 0.040 0.000 2.048 326 C CB 0.300 28.062 27.740 0.037 0.000 2.713 326 C HN 1.012 nan 8.230 nan 0.000 0.624 327 T N -0.305 114.275 114.554 0.042 0.000 2.819 327 T HA 0.363 4.380 4.350 -0.555 0.000 0.271 327 T C 0.783 175.498 174.700 0.026 0.000 0.986 327 T CA -0.294 61.834 62.100 0.046 0.000 0.989 327 T CB 0.759 69.670 68.868 0.072 0.000 1.396 327 T HN 0.570 nan 8.240 nan 0.000 0.597 328 E N -0.278 119.930 120.200 0.014 0.000 2.077 328 E HA -0.075 3.942 4.350 -0.555 0.000 0.193 328 E C 1.864 178.366 176.600 -0.163 0.000 0.989 328 E CA 1.374 57.719 56.400 -0.092 0.000 0.800 328 E CB -0.173 29.438 29.700 -0.147 0.000 0.746 328 E HN 0.621 nan 8.360 nan 0.000 0.452 329 H N -1.439 117.633 119.070 0.003 0.000 2.539 329 H HA 0.300 4.523 4.556 -0.555 0.000 0.269 329 H C -0.002 175.327 175.328 0.002 0.000 0.980 329 H CA 0.316 56.365 56.048 0.002 0.000 1.152 329 H CB 0.792 30.555 29.762 0.002 0.000 1.407 329 H HN 0.096 nan 8.280 nan 0.000 0.564 330 I N 0.769 121.391 120.570 0.087 0.000 2.651 330 I HA 0.080 3.917 4.170 -0.555 0.000 0.287 330 I C -1.035 175.103 176.117 0.036 0.000 1.244 330 I CA -0.590 60.745 61.300 0.058 0.000 1.061 330 I CB 1.513 39.551 38.000 0.063 0.000 1.286 330 I HN 0.003 nan 8.210 nan 0.000 0.434 331 C N 7.823 127.137 119.300 0.023 0.000 2.325 331 C HA 0.494 4.621 4.460 -0.555 0.000 0.347 331 C C 0.876 175.883 174.990 0.028 0.000 1.263 331 C CA -0.374 58.656 59.018 0.019 0.000 1.806 331 C CB -0.009 27.732 27.740 0.003 0.000 2.405 331 C HN 0.853 nan 8.230 nan 0.000 0.537 332 M N 5.150 124.772 119.600 0.037 0.000 2.756 332 M HA 0.197 4.344 4.480 -0.555 0.000 0.320 332 M C 1.784 178.120 176.300 0.060 0.000 1.245 332 M CA 0.023 55.351 55.300 0.046 0.000 0.972 332 M CB 0.211 32.839 32.600 0.046 0.000 1.327 332 M HN 1.017 nan 8.290 nan 0.000 0.505 333 G N 0.742 109.577 108.800 0.058 0.000 2.462 333 G HA2 -0.207 3.420 3.960 -0.555 0.000 0.220 333 G HA3 -0.207 3.420 3.960 -0.555 0.000 0.220 333 G C 1.483 176.455 174.900 0.120 0.000 1.121 333 G CA 1.427 46.575 45.100 0.080 0.000 0.758 333 G HN 0.567 nan 8.290 nan 0.000 0.559 334 S N -0.317 115.448 115.700 0.108 0.000 2.556 334 S HA 0.315 4.452 4.470 -0.555 0.000 0.216 334 S C 0.819 175.499 174.600 0.134 0.000 0.970 334 S CA -0.607 57.674 58.200 0.135 0.000 0.912 334 S CB -0.009 63.251 63.200 0.099 0.000 0.790 334 S HN 0.069 nan 8.310 nan 0.000 0.504 335 I N 2.521 123.157 120.570 0.110 0.000 2.471 335 I HA 0.163 4.000 4.170 -0.555 0.000 0.286 335 I C 1.417 177.608 176.117 0.124 0.000 1.079 335 I CA 0.072 61.430 61.300 0.096 0.000 1.398 335 I CB 0.696 38.736 38.000 0.066 0.000 1.403 335 I HN 0.365 nan 8.210 nan 0.000 0.530 336 M N 6.453 126.129 119.600 0.128 0.000 2.200 336 M HA 0.007 4.154 4.480 -0.555 0.000 0.265 336 M C 0.214 176.535 176.300 0.035 0.000 1.066 336 M CA 1.771 57.162 55.300 0.153 0.000 1.127 336 M CB 0.278 32.970 32.600 0.152 0.000 1.379 336 M HN 0.453 nan 8.290 nan 0.000 0.420 337 L N 1.434 122.654 121.223 -0.006 0.000 2.470 337 L HA 0.404 4.411 4.340 -0.555 0.000 0.253 337 L C -2.320 174.558 176.870 0.013 0.000 1.163 337 L CA -1.629 53.190 54.840 -0.035 0.000 0.932 337 L CB 0.431 42.417 42.059 -0.123 0.000 1.213 337 L HN -0.029 nan 8.230 nan 0.000 0.485 338 P HA 0.329 nan 4.420 nan 0.000 0.274 338 P C -0.462 176.860 177.300 0.036 0.000 1.470 338 P CA 0.092 63.216 63.100 0.040 0.000 1.001 338 P CB 1.076 32.806 31.700 0.050 0.000 1.332 349 R N 2.411 122.914 120.500 0.006 0.000 2.389 349 R HA 0.418 4.425 4.340 -0.555 0.000 0.295 349 R C 0.270 176.587 176.300 0.028 0.000 1.075 349 R CA 0.280 56.391 56.100 0.018 0.000 1.005 349 R CB 1.101 31.414 30.300 0.021 0.000 0.987 349 R HN 0.913 nan 8.270 nan 0.000 0.452 350 T N -0.564 114.008 114.554 0.031 0.000 2.813 350 T HA 0.077 4.094 4.350 -0.555 0.000 0.297 350 T C 1.248 175.977 174.700 0.048 0.000 1.036 350 T CA -0.564 61.556 62.100 0.034 0.000 1.044 350 T CB 0.963 69.849 68.868 0.029 0.000 0.993 350 T HN 0.479 nan 8.240 nan 0.000 0.535 351 K N 0.878 121.306 120.400 0.047 0.000 2.074 351 K HA -0.181 3.806 4.320 -0.555 0.000 0.209 351 K C 1.760 178.405 176.600 0.074 0.000 1.048 351 K CA 2.301 58.623 56.287 0.059 0.000 0.926 351 K CB -0.343 32.179 32.500 0.037 0.000 0.713 351 K HN 0.674 nan 8.250 nan 0.000 0.444 352 D N 0.384 120.819 120.400 0.058 0.000 2.183 352 D HA -0.096 4.211 4.640 -0.555 0.000 0.203 352 D C 1.911 178.257 176.300 0.077 0.000 0.969 352 D CA 0.812 54.852 54.000 0.066 0.000 0.842 352 D CB 0.065 40.891 40.800 0.043 0.000 0.957 352 D HN 0.218 nan 8.370 nan 0.000 0.484 353 Q N -0.293 119.544 119.800 0.063 0.000 2.119 353 Q HA -0.090 3.917 4.340 -0.555 0.000 0.201 353 Q C 1.828 177.869 176.000 0.069 0.000 0.972 353 Q CA 0.627 56.464 55.803 0.056 0.000 0.847 353 Q CB 0.006 28.769 28.738 0.042 0.000 0.903 353 Q HN 0.231 nan 8.270 nan 0.000 0.433 354 L N -0.489 120.789 121.223 0.091 0.000 2.131 354 L HA -0.053 3.954 4.340 -0.555 0.000 0.206 354 L C 1.895 178.827 176.870 0.102 0.000 1.087 354 L CA 1.372 56.278 54.840 0.110 0.000 0.767 354 L CB -0.428 41.717 42.059 0.144 0.000 0.917 354 L HN 0.111 nan 8.230 nan 0.000 0.441 355 F N 1.506 121.454 119.950 -0.003 0.000 2.146 355 F HA -0.048 4.146 4.527 -0.555 0.000 0.298 355 F C -0.575 175.218 175.800 -0.012 0.000 1.096 355 F CA 1.216 59.193 58.000 -0.038 0.000 1.275 355 F CB -1.417 37.552 39.000 -0.051 0.000 1.008 355 F HN 0.168 nan 8.300 nan 0.000 0.480 356 P HA -0.170 nan 4.420 nan 0.000 0.217 356 P C 2.141 179.372 177.300 -0.115 0.000 1.150 356 P CA 1.617 64.671 63.100 -0.077 0.000 0.832 356 P CB -0.205 31.510 31.700 0.026 0.000 0.787 357 L N -0.637 120.554 121.223 -0.054 0.000 2.017 357 L HA -0.147 3.860 4.340 -0.555 0.000 0.208 357 L C 2.710 179.573 176.870 -0.012 0.000 1.073 357 L CA 1.712 56.549 54.840 -0.006 0.000 0.745 357 L CB -1.367 40.711 42.059 0.032 0.000 0.894 357 L HN -0.047 nan 8.230 nan 0.000 0.432 358 A N 0.471 123.226 122.820 -0.109 0.000 1.865 358 A HA -0.293 3.694 4.320 -0.555 0.000 0.217 358 A C 2.393 179.851 177.584 -0.211 0.000 1.191 358 A CA 2.257 54.206 52.037 -0.147 0.000 0.623 358 A CB -0.560 18.138 19.000 -0.504 0.000 0.826 358 A HN 0.361 nan 8.150 nan 0.000 0.444 359 K N -0.265 119.807 120.400 -0.546 0.000 2.063 359 K HA -0.230 3.757 4.320 -0.555 0.000 0.208 359 K C 2.103 178.640 176.600 -0.106 0.000 1.048 359 K CA 1.779 57.810 56.287 -0.427 0.000 0.928 359 K CB -0.215 31.925 32.500 -0.601 0.000 0.713 359 K HN 0.622 nan 8.250 nan 0.000 0.442 360 E N -0.331 119.839 120.200 -0.050 0.000 2.058 360 E HA -0.228 3.788 4.350 -0.555 0.000 0.194 360 E C 1.891 178.560 176.600 0.115 0.000 0.997 360 E CA 1.401 57.829 56.400 0.048 0.000 0.801 360 E CB -0.209 29.524 29.700 0.056 0.000 0.746 360 E HN 0.398 nan 8.360 nan 0.000 0.450 361 F N 1.367 121.324 119.950 0.012 0.000 2.113 361 F HA -0.121 4.074 4.527 -0.554 0.000 0.297 361 F C 2.035 177.879 175.800 0.073 0.000 1.103 361 F CA 1.244 59.281 58.000 0.061 0.000 1.248 361 F CB -0.404 38.645 39.000 0.081 0.000 0.999 361 F HN -0.021 nan 8.300 nan 0.000 0.475 362 L N 0.063 121.224 121.223 -0.103 0.000 2.042 362 L HA -0.244 3.762 4.340 -0.555 0.000 0.210 362 L C 2.189 179.013 176.870 -0.076 0.000 1.076 362 L CA 1.563 56.341 54.840 -0.104 0.000 0.749 362 L CB -0.960 41.165 42.059 0.110 0.000 0.893 362 L HN 0.109 nan 8.230 nan 0.000 0.432 363 D N -0.011 120.392 120.400 0.004 0.000 2.116 363 D HA -0.245 4.062 4.640 -0.555 0.000 0.193 363 D C 2.276 178.585 176.300 0.015 0.000 0.998 363 D CA 1.670 55.709 54.000 0.065 0.000 0.836 363 D CB -0.247 40.704 40.800 0.251 0.000 0.951 363 D HN 0.554 nan 8.370 nan 0.000 0.449 364 Q N -0.660 119.099 119.800 -0.068 0.000 2.119 364 Q HA -0.204 3.803 4.340 -0.555 0.000 0.201 364 Q C 2.186 177.972 176.000 -0.355 0.000 0.972 364 Q CA 0.904 56.641 55.803 -0.111 0.000 0.847 364 Q CB -0.722 28.012 28.738 -0.007 0.000 0.903 364 Q HN 0.352 nan 8.270 nan 0.000 0.433 365 Y N 1.086 120.895 120.300 -0.817 0.000 2.053 365 Y HA -0.307 3.910 4.550 -0.554 0.000 0.277 365 Y C 1.691 177.106 175.900 -0.808 0.000 1.159 365 Y CA 1.734 59.100 58.100 -1.223 0.000 1.125 365 Y CB -0.686 36.998 38.460 -1.295 0.000 0.969 365 Y HN 0.097 nan 8.280 nan 0.000 0.492 366 Y N -0.791 119.073 120.300 -0.728 0.000 2.352 366 Y HA -0.163 4.054 4.550 -0.555 0.000 0.292 366 Y C 3.045 178.707 175.900 -0.397 0.000 1.136 366 Y CA 1.612 59.305 58.100 -0.679 0.000 1.227 366 Y CB -0.667 37.297 38.460 -0.826 0.000 0.991 366 Y HN 0.224 nan 8.280 nan 0.000 0.545 367 S N -0.591 115.046 115.700 -0.106 0.000 2.383 367 S HA -0.188 3.949 4.470 -0.555 0.000 0.227 367 S C 2.373 176.888 174.600 -0.142 0.000 1.026 367 S CA 1.412 59.600 58.200 -0.021 0.000 0.981 367 S CB -0.596 62.598 63.200 -0.010 0.000 0.818 367 S HN 0.595 nan 8.310 nan 0.000 0.472 368 S N 2.260 117.805 115.700 -0.258 0.000 2.382 368 S HA -0.065 4.072 4.470 -0.555 0.000 0.228 368 S C 1.712 176.183 174.600 -0.215 0.000 1.027 368 S CA 1.129 59.221 58.200 -0.179 0.000 0.991 368 S CB -1.020 62.120 63.200 -0.099 0.000 0.823 368 S HN 0.805 nan 8.310 nan 0.000 0.469 369 I N -1.707 118.621 120.570 -0.404 0.000 3.749 369 I HA 0.369 4.206 4.170 -0.555 0.000 0.314 369 I C -0.097 175.915 176.117 -0.175 0.000 1.278 369 I CA -0.446 60.664 61.300 -0.317 0.000 1.158 369 I CB -0.815 36.886 38.000 -0.498 0.000 1.018 369 I HN 0.061 nan 8.210 nan 0.000 0.435 370 K N 1.827 122.157 120.400 -0.116 0.000 3.035 370 K HA -0.170 3.817 4.320 -0.555 0.000 0.262 370 K C 0.026 176.626 176.600 0.000 0.000 1.024 370 K CA 0.671 56.934 56.287 -0.039 0.000 0.748 370 K CB -1.338 31.143 32.500 -0.032 0.000 1.247 370 K HN 0.628 nan 8.250 nan 0.000 0.482 371 R N 0.234 120.746 120.500 0.021 0.000 2.668 371 R HA 0.124 4.131 4.340 -0.555 0.000 0.435 371 R C -0.256 176.120 176.300 0.127 0.000 1.059 371 R CA -0.472 55.678 56.100 0.084 0.000 1.073 371 R CB 0.223 30.592 30.300 0.115 0.000 1.401 371 R HN 0.115 nan 8.270 nan 0.000 0.590 372 F N 1.526 121.476 119.950 0.001 0.000 2.578 372 F HA 0.146 4.340 4.527 -0.555 0.000 0.376 372 F C 1.458 177.329 175.800 0.119 0.000 1.085 372 F CA 1.879 59.907 58.000 0.046 0.000 1.260 372 F CB 0.677 39.676 39.000 -0.001 0.000 1.095 372 F HN 0.537 nan 8.300 nan 0.000 0.573 373 G N 3.220 111.861 108.800 -0.265 0.000 2.162 373 G HA2 -0.296 3.331 3.960 -0.555 0.000 0.260 373 G HA3 -0.296 3.331 3.960 -0.555 0.000 0.260 373 G C 0.303 175.123 174.900 -0.133 0.000 0.976 373 G CA 0.385 45.340 45.100 -0.241 0.000 0.655 373 G HN 1.165 nan 8.290 nan 0.000 0.533 374 S N -0.791 114.860 115.700 -0.082 0.000 2.624 374 S HA 0.519 4.656 4.470 -0.555 0.000 0.263 374 S C 1.399 175.925 174.600 -0.124 0.000 1.287 374 S CA 0.536 58.697 58.200 -0.066 0.000 0.990 374 S CB 1.737 64.929 63.200 -0.013 0.000 0.950 374 S HN 0.460 nan 8.310 nan 0.000 0.561 375 K N 0.581 120.930 120.400 -0.085 0.000 2.057 375 K HA -0.094 3.893 4.320 -0.555 0.000 0.207 375 K C 2.308 178.847 176.600 -0.103 0.000 1.049 375 K CA 1.235 57.466 56.287 -0.093 0.000 0.931 375 K CB -0.958 31.510 32.500 -0.054 0.000 0.714 375 K HN 0.756 nan 8.250 nan 0.000 0.440 376 A N 0.872 123.655 122.820 -0.062 0.000 1.903 376 A HA -0.283 3.704 4.320 -0.555 0.000 0.219 376 A C 2.082 179.524 177.584 -0.236 0.000 1.191 376 A CA 2.058 54.077 52.037 -0.030 0.000 0.638 376 A CB -1.113 17.953 19.000 0.110 0.000 0.823 376 A HN 0.671 nan 8.150 nan 0.000 0.451 377 H N -1.561 117.101 119.070 -0.681 0.000 2.293 377 H HA -0.113 4.109 4.556 -0.555 0.000 0.300 377 H C 2.035 176.989 175.328 -0.624 0.000 1.082 377 H CA 1.499 56.798 56.048 -1.247 0.000 1.308 377 H CB -0.071 29.064 29.762 -1.044 0.000 1.375 377 H HN 0.348 nan 8.280 nan 0.000 0.495 378 M N 0.911 120.242 119.600 -0.448 0.000 2.175 378 M HA -0.129 4.018 4.480 -0.555 0.000 0.264 378 M C 1.587 177.764 176.300 -0.205 0.000 1.063 378 M CA 0.999 56.074 55.300 -0.376 0.000 1.119 378 M CB -0.763 31.661 32.600 -0.293 0.000 1.377 378 M HN 0.320 nan 8.290 nan 0.000 0.415 379 D N 0.017 120.327 120.400 -0.149 0.000 2.097 379 D HA -0.164 4.143 4.640 -0.555 0.000 0.195 379 D C 2.122 178.402 176.300 -0.033 0.000 0.989 379 D CA 1.215 55.172 54.000 -0.072 0.000 0.827 379 D CB -0.270 40.506 40.800 -0.039 0.000 0.966 379 D HN 0.145 nan 8.370 nan 0.000 0.456 380 R N 0.470 120.954 120.500 -0.026 0.000 2.081 380 R HA -0.061 3.946 4.340 -0.555 0.000 0.235 380 R C 2.074 178.412 176.300 0.063 0.000 1.131 380 R CA 0.792 56.931 56.100 0.065 0.000 0.960 380 R CB -0.985 29.423 30.300 0.179 0.000 0.856 380 R HN 0.118 nan 8.270 nan 0.000 0.436 381 L N 0.838 122.072 121.223 0.018 0.000 2.046 381 L HA -0.101 3.906 4.340 -0.555 0.000 0.208 381 L C 2.217 179.163 176.870 0.126 0.000 1.077 381 L CA 2.224 57.113 54.840 0.082 0.000 0.747 381 L CB -0.798 41.258 42.059 -0.004 0.000 0.896 381 L HN 0.339 nan 8.230 nan 0.000 0.432 382 E N -0.308 119.902 120.200 0.017 0.000 2.047 382 E HA -0.262 3.755 4.350 -0.555 0.000 0.191 382 E C 2.150 178.743 176.600 -0.012 0.000 0.987 382 E CA 1.659 58.044 56.400 -0.025 0.000 0.799 382 E CB -0.280 29.387 29.700 -0.055 0.000 0.752 382 E HN 0.521 nan 8.360 nan 0.000 0.449 383 E N -0.385 119.824 120.200 0.014 0.000 2.070 383 E HA -0.200 3.817 4.350 -0.555 0.000 0.197 383 E C 1.993 178.622 176.600 0.048 0.000 1.004 383 E CA 1.815 58.234 56.400 0.031 0.000 0.805 383 E CB 0.006 29.737 29.700 0.052 0.000 0.744 383 E HN 0.248 nan 8.360 nan 0.000 0.451 384 V N 1.333 121.287 119.914 0.066 0.000 2.379 384 V HA -0.216 3.571 4.120 -0.555 0.000 0.245 384 V C 2.268 178.390 176.094 0.048 0.000 1.044 384 V CA 1.836 64.155 62.300 0.032 0.000 1.036 384 V CB -0.806 30.961 31.823 -0.094 0.000 0.664 384 V HN 0.324 nan 8.190 nan 0.000 0.453 385 N N 0.597 119.356 118.700 0.098 0.000 2.061 385 N HA -0.198 4.209 4.740 -0.555 0.000 0.193 385 N C 1.832 177.248 175.510 -0.155 0.000 1.030 385 N CA 1.491 54.423 53.050 -0.196 0.000 0.856 385 N CB -0.195 37.953 38.487 -0.565 0.000 1.023 385 N HN 0.267 nan 8.380 nan 0.000 0.424 386 K N 0.437 120.783 120.400 -0.089 0.000 2.103 386 K HA -0.165 3.822 4.320 -0.555 0.000 0.207 386 K C 1.851 178.440 176.600 -0.018 0.000 1.048 386 K CA 1.036 57.288 56.287 -0.058 0.000 0.930 386 K CB -0.189 32.291 32.500 -0.034 0.000 0.716 386 K HN 0.517 nan 8.250 nan 0.000 0.444 387 E N 0.623 120.834 120.200 0.017 0.000 2.112 387 E HA -0.067 3.950 4.350 -0.555 0.000 0.190 387 E C 2.017 178.661 176.600 0.073 0.000 0.979 387 E CA 0.425 56.861 56.400 0.060 0.000 0.814 387 E CB 0.091 29.858 29.700 0.112 0.000 0.762 387 E HN 0.197 nan 8.360 nan 0.000 0.460 388 I N 0.742 121.354 120.570 0.070 0.000 2.252 388 I HA -0.187 3.650 4.170 -0.555 0.000 0.245 388 I C 2.427 178.565 176.117 0.036 0.000 1.102 388 I CA 1.010 62.362 61.300 0.086 0.000 1.385 388 I CB -0.192 37.871 38.000 0.105 0.000 1.064 388 I HN 0.143 nan 8.210 nan 0.000 0.414 389 E N 0.839 121.032 120.200 -0.011 0.000 2.058 389 E HA -0.254 3.763 4.350 -0.555 0.000 0.194 389 E C 2.309 178.904 176.600 -0.008 0.000 0.997 389 E CA 2.034 58.416 56.400 -0.029 0.000 0.801 389 E CB -0.060 29.600 29.700 -0.067 0.000 0.746 389 E HN 0.386 nan 8.360 nan 0.000 0.450 390 S N -1.501 114.199 115.700 -0.000 0.000 2.404 390 S HA -0.067 4.070 4.470 -0.555 0.000 0.223 390 S C 1.944 176.553 174.600 0.016 0.000 1.040 390 S CA 1.446 59.649 58.200 0.005 0.000 0.957 390 S CB -0.325 62.878 63.200 0.005 0.000 0.826 390 S HN 0.381 nan 8.310 nan 0.000 0.491 391 T N -1.206 113.366 114.554 0.031 0.000 3.092 391 T HA 0.295 4.312 4.350 -0.555 0.000 0.258 391 T C 1.076 175.800 174.700 0.040 0.000 1.031 391 T CA 1.008 63.129 62.100 0.034 0.000 0.925 391 T CB -0.261 68.633 68.868 0.044 0.000 1.036 391 T HN 1.277 nan 8.240 nan 0.000 0.544 392 S N -1.078 114.650 115.700 0.045 0.000 3.011 392 S HA -0.238 3.899 4.470 -0.555 0.000 0.278 392 S C 0.353 174.998 174.600 0.076 0.000 1.300 392 S CA 1.728 59.958 58.200 0.050 0.000 1.248 392 S CB -2.627 60.591 63.200 0.030 0.000 1.517 392 S HN 1.107 nan 8.310 nan 0.000 0.685 393 T N -0.335 114.279 114.554 0.101 0.000 2.647 393 T HA 0.697 4.714 4.350 -0.555 0.000 0.295 393 T C -1.602 173.250 174.700 0.255 0.000 1.126 393 T CA 0.015 62.199 62.100 0.141 0.000 1.040 393 T CB 1.329 70.214 68.868 0.028 0.000 1.472 393 T HN 1.424 nan 8.240 nan 0.000 0.500 394 Y N -0.603 119.706 120.300 0.014 0.000 2.705 394 Y HA 0.811 5.029 4.550 -0.553 0.000 0.332 394 Y C -1.609 174.306 175.900 0.026 0.000 1.221 394 Y CA -1.199 56.921 58.100 0.033 0.000 1.059 394 Y CB 0.854 39.354 38.460 0.067 0.000 1.298 394 Y HN 0.403 nan 8.280 nan 0.000 0.459 395 Q N 2.007 121.811 119.800 0.007 0.000 2.337 395 Q HA 0.506 4.513 4.340 -0.555 0.000 0.266 395 Q C -1.069 174.928 176.000 -0.005 0.000 1.023 395 Q CA -0.779 54.982 55.803 -0.070 0.000 0.829 395 Q CB 2.957 31.705 28.738 0.016 0.000 1.306 395 Q HN 0.838 nan 8.270 nan 0.000 0.449 396 L N 2.174 123.364 121.223 -0.054 0.000 2.371 396 L HA 0.260 4.267 4.340 -0.555 0.000 0.272 396 L C 0.819 177.706 176.870 0.029 0.000 1.124 396 L CA -0.596 54.263 54.840 0.032 0.000 0.816 396 L CB 0.338 42.400 42.059 0.005 0.000 1.129 396 L HN 0.214 nan 8.230 nan 0.000 0.448 397 K N 1.479 121.897 120.400 0.029 0.000 2.230 397 K HA 0.014 4.001 4.320 -0.555 0.000 0.253 397 K C 0.497 177.075 176.600 -0.036 0.000 1.008 397 K CA -0.279 56.005 56.287 -0.004 0.000 0.910 397 K CB 0.497 32.986 32.500 -0.018 0.000 0.994 397 K HN 0.463 nan 8.250 nan 0.000 0.495 398 D N 0.626 121.008 120.400 -0.031 0.000 2.117 398 D HA -0.144 4.162 4.640 -0.555 0.000 0.197 398 D C 1.728 178.002 176.300 -0.045 0.000 0.987 398 D CA 2.075 56.051 54.000 -0.040 0.000 0.829 398 D CB -0.406 40.379 40.800 -0.025 0.000 0.961 398 D HN 0.729 nan 8.370 nan 0.000 0.460 399 T N -0.750 113.775 114.554 -0.047 0.000 2.759 399 T HA -0.165 3.852 4.350 -0.555 0.000 0.269 399 T C 1.799 176.430 174.700 -0.115 0.000 1.042 399 T CA 1.242 63.319 62.100 -0.038 0.000 1.140 399 T CB -0.401 68.461 68.868 -0.010 0.000 0.864 399 T HN 0.228 nan 8.240 nan 0.000 0.455 400 E N 0.783 120.824 120.200 -0.265 0.000 2.106 400 E HA 0.049 4.066 4.350 -0.555 0.000 0.192 400 E C 2.108 178.771 176.600 0.105 0.000 0.984 400 E CA 0.769 57.046 56.400 -0.205 0.000 0.806 400 E CB -0.288 29.332 29.700 -0.134 0.000 0.750 400 E HN 0.322 nan 8.360 nan 0.000 0.458 401 L N 1.135 122.350 121.223 -0.014 0.000 2.012 401 L HA -0.189 3.818 4.340 -0.555 0.000 0.210 401 L C 2.089 178.927 176.870 -0.052 0.000 1.073 401 L CA 1.585 56.369 54.840 -0.093 0.000 0.748 401 L CB -0.173 41.790 42.059 -0.159 0.000 0.891 401 L HN 0.116 nan 8.230 nan 0.000 0.431 402 I N -1.766 118.803 120.570 -0.001 0.000 2.179 402 I HA -0.341 3.496 4.170 -0.555 0.000 0.242 402 I C 2.415 178.624 176.117 0.153 0.000 1.088 402 I CA 1.741 63.061 61.300 0.033 0.000 1.357 402 I CB -0.557 37.462 38.000 0.031 0.000 1.051 402 I HN 0.360 nan 8.210 nan 0.000 0.409 403 Y N 1.815 122.189 120.300 0.123 0.000 2.165 403 Y HA -0.209 4.008 4.550 -0.555 0.000 0.286 403 Y C 2.349 178.427 175.900 0.296 0.000 1.155 403 Y CA 1.702 59.954 58.100 0.253 0.000 1.164 403 Y CB -0.748 37.857 38.460 0.240 0.000 0.978 403 Y HN 0.079 nan 8.280 nan 0.000 0.513 404 G N -0.331 108.666 108.800 0.328 0.000 2.408 404 G HA2 -0.191 3.436 3.960 -0.555 0.000 0.217 404 G HA3 -0.191 3.436 3.960 -0.555 0.000 0.217 404 G C 1.766 176.623 174.900 -0.072 0.000 1.150 404 G CA 0.801 45.974 45.100 0.122 0.000 0.776 404 G HN 0.607 nan 8.290 nan 0.000 0.542 405 A N 0.748 123.522 122.820 -0.077 0.000 1.929 405 A HA 0.097 4.084 4.320 -0.555 0.000 0.216 405 A C 2.274 179.881 177.584 0.037 0.000 1.176 405 A CA 1.748 53.719 52.037 -0.110 0.000 0.628 405 A CB -0.283 18.651 19.000 -0.110 0.000 0.816 405 A HN 0.342 nan 8.150 nan 0.000 0.444 406 K N -1.214 119.260 120.400 0.124 0.000 2.057 406 K HA -0.181 3.806 4.320 -0.555 0.000 0.207 406 K C 1.910 178.589 176.600 0.131 0.000 1.049 406 K CA 1.807 58.253 56.287 0.265 0.000 0.931 406 K CB -0.286 32.408 32.500 0.323 0.000 0.714 406 K HN 0.636 nan 8.250 nan 0.000 0.440 407 H N -0.268 118.719 119.070 -0.140 0.000 2.436 407 H HA 0.075 4.298 4.556 -0.556 0.000 0.294 407 H C 1.861 177.054 175.328 -0.226 0.000 1.048 407 H CA 1.052 56.907 56.048 -0.321 0.000 1.353 407 H CB -0.017 29.454 29.762 -0.486 0.000 1.414 407 H HN 0.242 nan 8.280 nan 0.000 0.536 408 A N 0.450 123.193 122.820 -0.128 0.000 1.908 408 A HA -0.225 3.762 4.320 -0.555 0.000 0.218 408 A C 2.052 179.645 177.584 0.015 0.000 1.181 408 A CA 1.648 53.509 52.037 -0.294 0.000 0.627 408 A CB -0.959 17.502 19.000 -0.899 0.000 0.818 408 A HN 0.619 nan 8.150 nan 0.000 0.445 409 W N 0.684 121.967 121.300 -0.028 0.000 2.407 409 W HA -0.072 4.257 4.660 -0.551 0.000 0.305 409 W C 2.338 178.801 176.519 -0.094 0.000 1.196 409 W CA 1.335 58.701 57.345 0.036 0.000 1.311 409 W CB -0.736 28.742 29.460 0.030 0.000 1.135 409 W HN 0.354 nan 8.180 nan 0.000 0.514 410 R N 0.319 120.700 120.500 -0.199 0.000 2.117 410 R HA -0.211 3.796 4.340 -0.555 0.000 0.243 410 R C 1.455 177.554 176.300 -0.335 0.000 1.143 410 R CA 1.917 57.649 56.100 -0.614 0.000 0.968 410 R CB -0.500 29.021 30.300 -1.298 0.000 0.863 410 R HN 0.112 nan 8.270 nan 0.000 0.444 411 N N -0.079 118.506 118.700 -0.192 0.000 2.398 411 N HA 0.036 4.443 4.740 -0.555 0.000 0.188 411 N C -0.509 174.966 175.510 -0.058 0.000 1.122 411 N CA 0.563 53.539 53.050 -0.124 0.000 0.866 411 N CB 0.685 39.115 38.487 -0.096 0.000 0.970 411 N HN 0.149 nan 8.380 nan 0.000 0.462 412 A N 1.041 123.876 122.820 0.024 0.000 2.544 412 A HA 0.200 4.187 4.320 -0.555 0.000 0.301 412 A C 1.378 178.965 177.584 0.005 0.000 1.368 412 A CA -0.295 51.768 52.037 0.044 0.000 1.045 412 A CB -0.147 18.937 19.000 0.140 0.000 1.129 412 A HN 0.258 nan 8.150 nan 0.000 0.540 413 S N 2.660 118.325 115.700 -0.059 0.000 2.474 413 S HA -0.129 4.008 4.470 -0.555 0.000 0.235 413 S C 1.428 175.998 174.600 -0.050 0.000 0.997 413 S CA 0.930 59.098 58.200 -0.053 0.000 0.949 413 S CB -0.184 62.952 63.200 -0.108 0.000 0.766 413 S HN 0.753 nan 8.310 nan 0.000 0.517 414 R N -0.332 120.102 120.500 -0.110 0.000 2.317 414 R HA 0.262 4.269 4.340 -0.555 0.000 0.208 414 R C 0.122 176.442 176.300 0.033 0.000 0.914 414 R CA 0.011 56.057 56.100 -0.091 0.000 1.060 414 R CB -0.091 29.935 30.300 -0.457 0.000 1.015 414 R HN 0.434 nan 8.270 nan 0.000 0.498 415 C N 0.475 119.785 119.300 0.017 0.000 2.273 415 C HA 0.239 4.366 4.460 -0.555 0.000 0.328 415 C C 1.897 176.880 174.990 -0.011 0.000 1.275 415 C CA -0.695 58.362 59.018 0.066 0.000 1.704 415 C CB 0.671 28.517 27.740 0.177 0.000 2.326 415 C HN 0.264 nan 8.230 nan 0.000 0.517 416 V N 5.952 125.818 119.914 -0.079 0.000 3.129 416 V HA 0.166 3.953 4.120 -0.555 0.000 0.259 416 V C 1.901 178.057 176.094 0.104 0.000 1.116 416 V CA 2.245 64.432 62.300 -0.188 0.000 1.127 416 V CB -0.181 31.535 31.823 -0.179 0.000 0.742 416 V HN 1.085 nan 8.190 nan 0.000 0.474 417 G N -0.635 108.241 108.800 0.126 0.000 3.262 417 G HA2 -0.014 3.613 3.960 -0.555 0.000 0.228 417 G HA3 -0.014 3.613 3.960 -0.555 0.000 0.228 417 G C 1.318 176.252 174.900 0.056 0.000 1.197 417 G CA -0.262 44.919 45.100 0.135 0.000 0.819 417 G HN 0.461 nan 8.290 nan 0.000 0.531 418 R N -0.292 120.164 120.500 -0.073 0.000 2.316 418 R HA 0.164 4.171 4.340 -0.555 0.000 0.202 418 R C 2.093 177.875 176.300 -0.864 0.000 1.029 418 R CA 0.008 55.763 56.100 -0.575 0.000 1.018 418 R CB -0.178 29.865 30.300 -0.429 0.000 0.888 418 R HN 0.454 nan 8.270 nan 0.000 0.471 419 I N 1.189 121.377 120.570 -0.638 0.000 2.315 419 I HA -0.311 3.526 4.170 -0.555 0.000 0.251 419 I C 1.337 177.282 176.117 -0.288 0.000 1.125 419 I CA 1.500 62.572 61.300 -0.379 0.000 1.392 419 I CB 0.156 38.120 38.000 -0.059 0.000 1.065 419 I HN 0.196 nan 8.210 nan 0.000 0.424 420 Q N 0.650 120.247 119.800 -0.337 0.000 2.444 420 Q HA -0.119 3.888 4.340 -0.555 0.000 0.206 420 Q C 1.615 177.187 176.000 -0.714 0.000 0.948 420 Q CA 0.592 56.197 55.803 -0.329 0.000 0.946 420 Q CB -0.304 28.418 28.738 -0.025 0.000 1.027 420 Q HN 0.817 nan 8.270 nan 0.000 0.513 421 W N 1.104 121.763 121.300 -1.069 0.000 2.325 421 W HA -0.199 4.127 4.660 -0.556 0.000 0.299 421 W C 1.258 177.480 176.519 -0.496 0.000 1.215 421 W CA 1.496 58.043 57.345 -1.330 0.000 1.244 421 W CB -1.243 27.570 29.460 -1.078 0.000 1.140 421 W HN 0.170 nan 8.180 nan 0.000 0.523 422 S N 0.570 115.450 115.700 -1.367 0.000 2.603 422 S HA 0.055 4.192 4.470 -0.555 0.000 0.220 422 S C 1.219 175.555 174.600 -0.440 0.000 0.967 422 S CA 0.441 57.970 58.200 -1.119 0.000 0.920 422 S CB -0.336 61.967 63.200 -1.495 0.000 0.773 422 S HN 0.318 nan 8.310 nan 0.000 0.529 423 K N 0.676 120.919 120.400 -0.262 0.000 2.397 423 K HA 0.359 4.346 4.320 -0.555 0.000 0.202 423 K C -0.227 176.412 176.600 0.065 0.000 1.022 423 K CA -0.375 55.869 56.287 -0.072 0.000 1.141 423 K CB 0.174 32.656 32.500 -0.030 0.000 0.857 423 K HN 0.264 nan 8.250 nan 0.000 0.514 424 L N 2.067 123.375 121.223 0.141 0.000 2.499 424 L HA -0.006 4.001 4.340 -0.555 0.000 0.273 424 L C -0.088 176.769 176.870 -0.022 0.000 1.195 424 L CA 0.375 55.312 54.840 0.161 0.000 0.882 424 L CB 0.436 42.652 42.059 0.263 0.000 1.133 424 L HN 0.056 nan 8.230 nan 0.000 0.483 425 Q N 3.784 123.516 119.800 -0.112 0.000 2.314 425 Q HA 0.397 4.404 4.340 -0.555 0.000 0.257 425 Q C -1.378 174.256 176.000 -0.611 0.000 0.975 425 Q CA -0.164 55.409 55.803 -0.383 0.000 0.933 425 Q CB 0.991 29.439 28.738 -0.482 0.000 1.195 425 Q HN 0.516 nan 8.270 nan 0.000 0.426 426 V N 6.133 125.712 119.914 -0.559 0.000 2.350 426 V HA 0.403 4.190 4.120 -0.555 0.000 0.276 426 V C -0.693 175.048 176.094 -0.587 0.000 1.028 426 V CA -0.542 61.473 62.300 -0.474 0.000 0.860 426 V CB 0.327 32.002 31.823 -0.246 0.000 0.990 426 V HN 0.619 nan 8.190 nan 0.000 0.453 427 F N 2.686 122.510 119.950 -0.210 0.000 2.385 427 F HA 0.380 4.578 4.527 -0.548 0.000 0.360 427 F C 0.467 176.104 175.800 -0.272 0.000 1.122 427 F CA -1.254 56.618 58.000 -0.212 0.000 1.090 427 F CB 1.070 39.956 39.000 -0.190 0.000 1.150 427 F HN 0.424 nan 8.300 nan 0.000 0.472 428 D N 3.219 123.588 120.400 -0.052 0.000 2.393 428 D HA 0.352 4.659 4.640 -0.555 0.000 0.232 428 D C 0.218 176.349 176.300 -0.282 0.000 1.192 428 D CA 0.061 53.954 54.000 -0.178 0.000 0.882 428 D CB 1.091 41.826 40.800 -0.107 0.000 1.038 428 D HN 0.605 nan 8.370 nan 0.000 0.499 429 A N 4.585 127.053 122.820 -0.587 0.000 2.610 429 A HA 0.148 4.135 4.320 -0.555 0.000 0.286 429 A C 1.621 178.897 177.584 -0.512 0.000 1.306 429 A CA -0.377 51.065 52.037 -0.993 0.000 0.942 429 A CB -0.052 17.802 19.000 -1.912 0.000 1.112 429 A HN 0.542 nan 8.150 nan 0.000 0.527 430 R N 0.478 120.809 120.500 -0.281 0.000 2.280 430 R HA -0.083 3.924 4.340 -0.555 0.000 0.207 430 R C 0.654 176.912 176.300 -0.069 0.000 1.043 430 R CA 1.194 57.204 56.100 -0.150 0.000 1.006 430 R CB -0.012 30.246 30.300 -0.070 0.000 0.885 430 R HN 0.663 nan 8.270 nan 0.000 0.467 431 D N -0.621 119.768 120.400 -0.019 0.000 2.340 431 D HA -0.061 4.246 4.640 -0.555 0.000 0.220 431 D C 0.361 176.745 176.300 0.140 0.000 1.039 431 D CA -0.200 53.843 54.000 0.071 0.000 0.866 431 D CB -0.428 40.434 40.800 0.103 0.000 0.913 431 D HN 0.005 nan 8.370 nan 0.000 0.523 432 C N 1.163 120.542 119.300 0.133 0.000 2.601 432 C HA 0.499 4.626 4.460 -0.555 0.000 0.409 432 C C 1.814 177.001 174.990 0.329 0.000 1.293 432 C CA 0.640 59.826 59.018 0.281 0.000 2.101 432 C CB 0.159 28.104 27.740 0.341 0.000 2.639 432 C HN 0.562 nan 8.230 nan 0.000 0.592 433 T N 0.279 115.058 114.554 0.376 0.000 2.966 433 T HA 0.263 4.280 4.350 -0.555 0.000 0.254 433 T C 0.370 175.248 174.700 0.296 0.000 0.961 433 T CA 0.640 62.968 62.100 0.380 0.000 0.915 433 T CB -0.132 68.876 68.868 0.235 0.000 1.186 433 T HN 0.881 nan 8.240 nan 0.000 0.505 434 T N -1.697 113.023 114.554 0.276 0.000 2.887 434 T HA 0.815 4.832 4.350 -0.555 0.000 0.292 434 T C 1.282 176.097 174.700 0.192 0.000 1.087 434 T CA -0.232 61.982 62.100 0.191 0.000 1.009 434 T CB 1.472 70.459 68.868 0.198 0.000 1.203 434 T HN 0.087 nan 8.240 nan 0.000 0.518 435 A N -0.431 122.492 122.820 0.172 0.000 2.016 435 A HA 0.027 4.014 4.320 -0.555 0.000 0.217 435 A C 2.091 179.672 177.584 -0.005 0.000 1.162 435 A CA 0.858 52.967 52.037 0.121 0.000 0.662 435 A CB -1.217 17.915 19.000 0.220 0.000 0.812 435 A HN 0.965 nan 8.150 nan 0.000 0.450 436 H N -0.525 118.636 119.070 0.152 0.000 2.357 436 H HA -0.109 4.986 4.556 0.899 0.000 0.301 436 H C 2.510 177.863 175.328 0.042 0.000 1.082 436 H CA 1.365 57.458 56.048 0.076 0.000 1.342 436 H CB -0.409 29.484 29.762 0.219 0.000 1.389 436 H HN 0.526 nan 8.280 nan 0.000 0.511 437 G N 0.971 109.909 108.800 0.231 0.000 2.476 437 G HA2 -0.278 3.349 3.960 -0.555 0.000 0.218 437 G HA3 -0.278 3.349 3.960 -0.555 0.000 0.218 437 G C 1.839 176.911 174.900 0.288 0.000 1.164 437 G CA 1.033 46.273 45.100 0.232 0.000 0.768 437 G HN 0.263 nan 8.290 nan 0.000 0.560 438 M N -0.638 119.074 119.600 0.188 0.000 2.117 438 M HA 0.028 4.175 4.480 -0.555 0.000 0.262 438 M C 2.330 178.659 176.300 0.049 0.000 1.065 438 M CA 1.269 56.621 55.300 0.088 0.000 1.114 438 M CB -0.378 32.071 32.600 -0.251 0.000 1.361 438 M HN 0.277 nan 8.290 nan 0.000 0.408 439 F N 1.517 121.242 119.950 -0.376 0.000 2.134 439 F HA -0.234 4.046 4.527 -0.412 0.000 0.299 439 F C 2.022 177.713 175.800 -0.182 0.000 1.097 439 F CA 2.002 59.710 58.000 -0.486 0.000 1.264 439 F CB -0.578 37.733 39.000 -1.149 0.000 1.001 439 F HN 0.169 nan 8.300 nan 0.000 0.479 440 N N -0.705 117.826 118.700 -0.282 0.000 2.084 440 N HA -0.246 4.161 4.740 -0.555 0.000 0.190 440 N C 1.902 177.246 175.510 -0.276 0.000 1.030 440 N CA 1.856 54.703 53.050 -0.338 0.000 0.849 440 N CB -0.727 37.643 38.487 -0.195 0.000 1.012 440 N HN 0.350 nan 8.380 nan 0.000 0.423 441 Y N 0.563 120.810 120.300 -0.089 0.000 2.151 441 Y HA -0.099 4.114 4.550 -0.562 0.000 0.284 441 Y C 2.123 177.975 175.900 -0.080 0.000 1.166 441 Y CA 1.277 59.341 58.100 -0.060 0.000 1.163 441 Y CB -0.282 38.246 38.460 0.113 0.000 0.974 441 Y HN 0.157 nan 8.280 nan 0.000 0.511 442 I N -1.891 118.738 120.570 0.098 0.000 2.353 442 I HA -0.299 3.538 4.170 -0.555 0.000 0.248 442 I C 2.244 178.304 176.117 -0.095 0.000 1.119 442 I CA 0.701 62.012 61.300 0.019 0.000 1.417 442 I CB -0.384 37.617 38.000 0.000 0.000 1.078 442 I HN 0.238 nan 8.210 nan 0.000 0.421 443 C N 0.740 119.867 119.300 -0.288 0.000 2.429 443 C HA -0.131 3.996 4.460 -0.555 0.000 0.277 443 C C 2.594 177.493 174.990 -0.152 0.000 1.262 443 C CA 0.830 59.677 59.018 -0.284 0.000 1.733 443 C CB -1.388 26.058 27.740 -0.489 0.000 2.010 443 C HN 0.546 nan 8.230 nan 0.000 0.483 444 N N -0.088 118.506 118.700 -0.177 0.000 2.142 444 N HA -0.122 4.285 4.740 -0.555 0.000 0.186 444 N C 1.435 176.867 175.510 -0.130 0.000 1.023 444 N CA 1.352 54.293 53.050 -0.182 0.000 0.852 444 N CB -0.800 37.510 38.487 -0.296 0.000 0.998 444 N HN 0.750 nan 8.380 nan 0.000 0.424 445 H N 0.337 119.284 119.070 -0.205 0.000 2.290 445 H HA -0.033 4.190 4.556 -0.555 0.000 0.298 445 H C 1.859 177.235 175.328 0.080 0.000 1.087 445 H CA 1.785 57.805 56.048 -0.047 0.000 1.291 445 H CB 0.015 29.788 29.762 0.018 0.000 1.369 445 H HN -0.099 nan 8.280 nan 0.000 0.492 446 V N 0.956 121.039 119.914 0.281 0.000 2.332 446 V HA -0.270 3.517 4.120 -0.555 0.000 0.248 446 V C 2.509 178.684 176.094 0.136 0.000 1.055 446 V CA 2.306 64.718 62.300 0.188 0.000 1.038 446 V CB -0.516 31.339 31.823 0.052 0.000 0.651 446 V HN 0.439 nan 8.190 nan 0.000 0.450 447 K N -1.147 119.303 120.400 0.083 0.000 2.062 447 K HA -0.202 3.785 4.320 -0.555 0.000 0.205 447 K C 2.275 178.922 176.600 0.078 0.000 1.051 447 K CA 1.612 57.932 56.287 0.055 0.000 0.941 447 K CB -0.303 32.207 32.500 0.016 0.000 0.719 447 K HN 0.505 nan 8.250 nan 0.000 0.440 448 Y N 1.007 121.313 120.300 0.010 0.000 2.097 448 Y HA -0.276 3.940 4.550 -0.557 0.000 0.282 448 Y C 1.992 177.945 175.900 0.088 0.000 1.152 448 Y CA 2.027 60.161 58.100 0.056 0.000 1.136 448 Y CB -0.439 38.087 38.460 0.111 0.000 0.975 448 Y HN 0.156 nan 8.280 nan 0.000 0.498 449 A N -0.938 121.982 122.820 0.166 0.000 1.897 449 A HA -0.125 3.862 4.320 -0.555 0.000 0.215 449 A C 2.214 179.837 177.584 0.064 0.000 1.181 449 A CA 2.055 54.163 52.037 0.119 0.000 0.620 449 A CB -1.279 17.868 19.000 0.244 0.000 0.821 449 A HN 0.511 nan 8.150 nan 0.000 0.443 450 T N -0.065 114.537 114.554 0.079 0.000 2.708 450 T HA -0.139 3.878 4.350 -0.555 0.000 0.266 450 T C 1.113 175.818 174.700 0.008 0.000 1.037 450 T CA 1.459 63.599 62.100 0.067 0.000 1.146 450 T CB -0.423 68.485 68.868 0.067 0.000 0.865 450 T HN 0.631 nan 8.240 nan 0.000 0.435 451 N N 0.982 119.658 118.700 -0.039 0.000 2.727 451 N HA -0.229 4.177 4.740 -0.555 0.000 0.249 451 N C -0.098 175.384 175.510 -0.046 0.000 1.048 451 N CA 0.884 53.885 53.050 -0.080 0.000 0.714 451 N CB -1.425 36.975 38.487 -0.146 0.000 0.959 451 N HN 0.615 nan 8.380 nan 0.000 0.544 452 K N -3.125 117.260 120.400 -0.024 0.000 3.341 452 K HA -0.224 3.763 4.320 -0.555 0.000 0.305 452 K C 0.971 177.558 176.600 -0.022 0.000 1.270 452 K CA 1.134 57.408 56.287 -0.021 0.000 0.897 452 K CB -1.741 30.743 32.500 -0.026 0.000 1.264 452 K HN 0.992 nan 8.250 nan 0.000 0.468 453 G N 0.508 109.301 108.800 -0.011 0.000 2.253 453 G HA2 -0.250 3.377 3.960 -0.555 0.000 0.209 453 G HA3 -0.250 3.377 3.960 -0.555 0.000 0.209 453 G C -0.203 174.689 174.900 -0.015 0.000 0.997 453 G CA 0.011 45.106 45.100 -0.007 0.000 0.640 453 G HN 0.250 nan 8.290 nan 0.000 0.496 454 N N 1.848 120.525 118.700 -0.037 0.000 2.868 454 N HA 0.436 4.843 4.740 -0.555 0.000 0.252 454 N C 0.694 176.172 175.510 -0.052 0.000 1.130 454 N CA -0.263 52.746 53.050 -0.068 0.000 1.026 454 N CB -0.384 38.057 38.487 -0.077 0.000 1.335 454 N HN 0.412 nan 8.380 nan 0.000 0.516 455 L N 2.134 123.352 121.223 -0.009 0.000 2.461 455 L HA 0.268 4.275 4.340 -0.555 0.000 0.272 455 L C 0.742 177.732 176.870 0.200 0.000 1.197 455 L CA 0.049 54.966 54.840 0.129 0.000 0.836 455 L CB 0.481 42.723 42.059 0.306 0.000 1.105 455 L HN 0.293 nan 8.230 nan 0.000 0.477 456 R N 0.904 121.529 120.500 0.208 0.000 2.628 456 R HA 0.291 4.298 4.340 -0.555 0.000 0.288 456 R C -0.572 175.886 176.300 0.265 0.000 0.980 456 R CA -0.627 55.621 56.100 0.248 0.000 0.891 456 R CB 2.146 32.448 30.300 0.005 0.000 1.188 456 R HN 0.755 nan 8.270 nan 0.000 0.450 457 S N 1.316 117.171 115.700 0.258 0.000 2.549 457 S HA 0.565 4.702 4.470 -0.555 0.000 0.286 457 S C -0.001 174.634 174.600 0.059 0.000 1.314 457 S CA -0.445 57.792 58.200 0.063 0.000 1.062 457 S CB 1.322 64.516 63.200 -0.011 0.000 0.865 457 S HN 0.730 nan 8.310 nan 0.000 0.498 458 A N 2.482 125.285 122.820 -0.029 0.000 2.612 458 A HA 0.786 4.773 4.320 -0.555 0.000 0.293 458 A C -1.190 176.379 177.584 -0.025 0.000 1.075 458 A CA -0.845 51.113 52.037 -0.132 0.000 0.680 458 A CB 1.172 20.052 19.000 -0.201 0.000 1.279 458 A HN 1.159 nan 8.150 nan 0.000 0.411 459 I N 0.337 120.884 120.570 -0.038 0.000 2.686 459 I HA 0.701 4.538 4.170 -0.555 0.000 0.295 459 I C -0.988 175.210 176.117 0.135 0.000 1.114 459 I CA -0.116 61.281 61.300 0.162 0.000 1.038 459 I CB 2.476 40.526 38.000 0.083 0.000 1.238 459 I HN 0.605 nan 8.210 nan 0.000 0.420 460 T N 7.678 122.358 114.554 0.210 0.000 2.809 460 T HA 0.572 4.589 4.350 -0.555 0.000 0.284 460 T C -0.486 174.029 174.700 -0.307 0.000 0.992 460 T CA -0.211 61.881 62.100 -0.014 0.000 0.957 460 T CB 0.906 69.789 68.868 0.026 0.000 0.942 460 T HN 0.291 nan 8.240 nan 0.000 0.439 461 I N 4.082 124.376 120.570 -0.459 0.000 2.354 461 I HA 0.412 4.249 4.170 -0.555 0.000 0.286 461 I C -0.401 175.370 176.117 -0.576 0.000 1.007 461 I CA -0.672 60.362 61.300 -0.443 0.000 1.167 461 I CB 0.645 38.351 38.000 -0.490 0.000 1.320 461 I HN 0.464 nan 8.210 nan 0.000 0.458 462 F N 6.670 126.510 119.950 -0.185 0.000 2.368 462 F HA 0.422 4.620 4.527 -0.548 0.000 0.308 462 F C -1.844 173.801 175.800 -0.257 0.000 1.198 462 F CA -2.183 55.622 58.000 -0.326 0.000 1.130 462 F CB -0.263 38.543 39.000 -0.324 0.000 1.300 462 F HN 0.216 nan 8.300 nan 0.000 0.537 463 P HA 0.017 nan 4.420 nan 0.000 0.267 463 P C -1.100 176.175 177.300 -0.042 0.000 1.200 463 P CA -0.264 62.702 63.100 -0.223 0.000 0.772 463 P CB 0.254 31.712 31.700 -0.403 0.000 0.855 464 Q N 2.873 122.607 119.800 -0.111 0.000 2.394 464 Q HA 0.152 4.159 4.340 -0.555 0.000 0.248 464 Q C 0.141 176.035 176.000 -0.177 0.000 0.992 464 Q CA -0.577 54.958 55.803 -0.448 0.000 0.888 464 Q CB 0.838 29.039 28.738 -0.895 0.000 1.257 464 Q HN 0.337 nan 8.270 nan 0.000 0.462 465 R N 0.863 121.261 120.500 -0.170 0.000 2.640 465 R HA -0.019 3.987 4.340 -0.555 0.000 0.270 465 R C 0.086 176.349 176.300 -0.062 0.000 1.024 465 R CA 1.185 57.259 56.100 -0.044 0.000 1.085 465 R CB 0.486 30.756 30.300 -0.051 0.000 0.963 465 R HN 0.994 nan 8.270 nan 0.000 0.426 466 T N -0.466 114.089 114.554 0.002 0.000 3.478 466 T HA 0.013 4.029 4.350 -0.555 0.000 0.223 466 T C 0.815 175.515 174.700 0.001 0.000 0.958 466 T CA 0.335 62.423 62.100 -0.019 0.000 1.324 466 T CB -0.221 68.626 68.868 -0.036 0.000 1.262 466 T HN 0.736 nan 8.240 nan 0.000 0.379 467 D N 0.470 120.890 120.400 0.034 0.000 2.398 467 D HA 0.398 4.705 4.640 -0.555 0.000 0.210 467 D C 1.557 177.903 176.300 0.077 0.000 1.094 467 D CA 0.481 54.512 54.000 0.052 0.000 0.839 467 D CB -0.137 40.699 40.800 0.060 0.000 0.963 467 D HN 0.840 nan 8.370 nan 0.000 0.506 468 G N 0.580 109.432 108.800 0.088 0.000 2.176 468 G HA2 -0.353 3.274 3.960 -0.555 0.000 0.253 468 G HA3 -0.353 3.274 3.960 -0.555 0.000 0.253 468 G C 0.991 175.938 174.900 0.078 0.000 0.979 468 G CA 0.338 45.479 45.100 0.067 0.000 0.641 468 G HN 0.414 nan 8.290 nan 0.000 0.530 469 K N -0.437 120.048 120.400 0.141 0.000 2.358 469 K HA 0.277 4.264 4.320 -0.555 0.000 0.200 469 K C 0.437 176.956 176.600 -0.135 0.000 1.030 469 K CA 0.133 56.444 56.287 0.041 0.000 1.097 469 K CB 0.314 32.835 32.500 0.035 0.000 0.862 469 K HN 0.507 nan 8.250 nan 0.000 0.534 470 H N 0.006 119.083 119.070 0.012 0.000 2.587 470 H HA 0.195 4.418 4.556 -0.556 0.000 0.245 470 H C -1.229 174.106 175.328 0.011 0.000 1.238 470 H CA -0.878 55.165 56.048 -0.009 0.000 0.963 470 H CB 0.151 29.926 29.762 0.022 0.000 1.904 470 H HN -0.034 nan 8.280 nan 0.000 0.584 471 D N 0.509 120.958 120.400 0.082 0.000 2.389 471 D HA 0.070 4.377 4.640 -0.555 0.000 0.247 471 D C -0.015 176.323 176.300 0.063 0.000 1.128 471 D CA 0.143 54.217 54.000 0.124 0.000 0.884 471 D CB 0.537 41.385 40.800 0.080 0.000 1.194 471 D HN 0.108 nan 8.370 nan 0.000 0.441 472 F N 2.401 122.379 119.950 0.047 0.000 2.396 472 F HA 0.424 4.613 4.527 -0.563 0.000 0.343 472 F C 1.053 176.868 175.800 0.026 0.000 1.104 472 F CA -0.264 57.742 58.000 0.011 0.000 1.161 472 F CB 0.785 39.783 39.000 -0.004 0.000 1.146 472 F HN -0.121 nan 8.300 nan 0.000 0.522 473 R N 1.559 122.164 120.500 0.175 0.000 2.668 473 R HA 0.546 4.553 4.340 -0.555 0.000 0.272 473 R C -1.774 174.649 176.300 0.205 0.000 1.019 473 R CA -0.958 55.251 56.100 0.181 0.000 0.894 473 R CB 1.973 32.385 30.300 0.187 0.000 1.228 473 R HN 0.372 nan 8.270 nan 0.000 0.460 474 V N 2.292 122.310 119.914 0.173 0.000 2.370 474 V HA 0.182 3.969 4.120 -0.555 0.000 0.279 474 V C 0.249 176.510 176.094 0.279 0.000 1.029 474 V CA -0.406 62.003 62.300 0.182 0.000 0.870 474 V CB 1.361 33.227 31.823 0.073 0.000 0.984 474 V HN 0.744 nan 8.190 nan 0.000 0.451 475 W N 2.281 123.628 121.300 0.078 0.000 2.518 475 W HA 0.074 4.416 4.660 -0.530 0.000 0.273 475 W C 1.072 177.605 176.519 0.024 0.000 1.247 475 W CA -0.394 57.083 57.345 0.221 0.000 1.288 475 W CB -0.520 29.225 29.460 0.474 0.000 1.107 475 W HN 0.544 nan 8.180 nan 0.000 0.586 476 N N -0.008 118.673 118.700 -0.031 0.000 2.374 476 N HA -0.019 4.388 4.740 -0.555 0.000 0.241 476 N C 1.279 176.599 175.510 -0.317 0.000 1.262 476 N CA 1.035 53.750 53.050 -0.558 0.000 0.880 476 N CB 0.569 38.858 38.487 -0.328 0.000 1.105 476 N HN -0.104 nan 8.380 nan 0.000 0.438 477 S N 0.131 115.624 115.700 -0.345 0.000 2.439 477 S HA 0.039 4.176 4.470 -0.555 0.000 0.224 477 S C 0.289 174.783 174.600 -0.177 0.000 1.029 477 S CA 0.368 58.461 58.200 -0.178 0.000 0.946 477 S CB 0.111 63.256 63.200 -0.091 0.000 0.797 477 S HN 0.627 nan 8.310 nan 0.000 0.504 478 Q N -0.433 119.242 119.800 -0.207 0.000 2.451 478 Q HA 0.533 4.540 4.340 -0.555 0.000 0.281 478 Q C 0.356 176.206 176.000 -0.250 0.000 1.099 478 Q CA -0.592 55.079 55.803 -0.220 0.000 0.806 478 Q CB 1.956 30.598 28.738 -0.160 0.000 1.419 478 Q HN 0.071 nan 8.270 nan 0.000 0.427 479 L N 0.451 121.524 121.223 -0.250 0.000 2.013 479 L HA -0.090 3.917 4.340 -0.555 0.000 0.212 479 L C 0.611 177.325 176.870 -0.261 0.000 1.073 479 L CA 1.458 56.166 54.840 -0.220 0.000 0.753 479 L CB -0.181 41.748 42.059 -0.217 0.000 0.890 479 L HN 0.521 nan 8.230 nan 0.000 0.432 480 I N 0.033 120.366 120.570 -0.395 0.000 2.354 480 I HA 0.316 4.153 4.170 -0.555 0.000 0.286 480 I C -0.157 175.362 176.117 -0.997 0.000 1.007 480 I CA -0.179 60.732 61.300 -0.649 0.000 1.167 480 I CB 1.201 38.757 38.000 -0.739 0.000 1.320 480 I HN 0.122 nan 8.210 nan 0.000 0.458 481 R N 4.179 124.256 120.500 -0.706 0.000 2.739 481 R HA 0.500 4.507 4.340 -0.555 0.000 0.271 481 R C -1.644 174.454 176.300 -0.337 0.000 1.010 481 R CA -1.024 54.745 56.100 -0.552 0.000 0.897 481 R CB 2.613 32.789 30.300 -0.208 0.000 1.236 481 R HN 0.268 nan 8.270 nan 0.000 0.466 482 Y N 0.274 120.596 120.300 0.037 0.000 2.307 482 Y HA 0.461 4.677 4.550 -0.556 0.000 0.324 482 Y C 0.856 176.829 175.900 0.121 0.000 1.238 482 Y CA -0.620 57.562 58.100 0.137 0.000 1.280 482 Y CB 0.969 39.591 38.460 0.270 0.000 1.248 482 Y HN 0.642 nan 8.280 nan 0.000 0.508 483 A N 1.039 124.035 122.820 0.294 0.000 2.313 483 A HA 0.691 4.678 4.320 -0.555 0.000 0.261 483 A C 0.400 177.891 177.584 -0.155 0.000 1.090 483 A CA 0.171 52.230 52.037 0.036 0.000 0.807 483 A CB -0.118 18.900 19.000 0.030 0.000 1.055 483 A HN 0.906 nan 8.150 nan 0.000 0.492 484 G N -0.716 107.868 108.800 -0.360 0.000 2.590 484 G HA2 0.577 4.204 3.960 -0.555 0.000 0.310 484 G HA3 0.577 4.204 3.960 -0.555 0.000 0.310 484 G C -1.575 173.020 174.900 -0.509 0.000 1.347 484 G CA -0.252 44.647 45.100 -0.334 0.000 0.963 484 G HN 0.497 nan 8.290 nan 0.000 0.494 485 Y N 1.060 121.378 120.300 0.029 0.000 2.326 485 Y HA 0.424 4.640 4.550 -0.558 0.000 0.329 485 Y C 0.570 176.469 175.900 -0.002 0.000 0.973 485 Y CA -1.013 57.097 58.100 0.018 0.000 1.162 485 Y CB 2.194 40.661 38.460 0.011 0.000 1.147 485 Y HN 0.367 nan 8.280 nan 0.000 0.456 486 K N 3.148 123.617 120.400 0.116 0.000 2.412 486 K HA 0.153 4.140 4.320 -0.555 0.000 0.281 486 K C -0.302 176.340 176.600 0.071 0.000 1.027 486 K CA 0.074 56.402 56.287 0.069 0.000 0.989 486 K CB 0.517 33.042 32.500 0.042 0.000 0.935 486 K HN 0.657 nan 8.250 nan 0.000 0.475 487 Q N 3.157 122.985 119.800 0.046 0.000 2.215 487 Q HA 0.187 4.194 4.340 -0.555 0.000 0.256 487 Q C -1.705 174.303 176.000 0.013 0.000 0.972 487 Q CA -2.123 53.697 55.803 0.028 0.000 0.889 487 Q CB 1.204 29.954 28.738 0.020 0.000 1.281 487 Q HN 0.364 nan 8.270 nan 0.000 0.456 488 P HA -0.184 nan 4.420 nan 0.000 0.218 488 P C 0.223 177.523 177.300 -0.001 0.000 1.148 488 P CA 1.316 64.415 63.100 -0.001 0.000 0.822 488 P CB 0.097 31.791 31.700 -0.009 0.000 0.784 489 D N -1.668 118.732 120.400 -0.001 0.000 2.344 489 D HA 0.048 4.355 4.640 -0.555 0.000 0.242 489 D C 1.292 177.594 176.300 0.003 0.000 1.159 489 D CA 0.580 54.580 54.000 -0.001 0.000 0.859 489 D CB -0.714 40.084 40.800 -0.003 0.000 0.925 489 D HN 0.220 nan 8.370 nan 0.000 0.510 490 G N 0.987 109.791 108.800 0.006 0.000 2.245 490 G HA2 -0.372 3.255 3.960 -0.555 0.000 0.264 490 G HA3 -0.372 3.255 3.960 -0.555 0.000 0.264 490 G C 0.602 175.508 174.900 0.011 0.000 0.985 490 G CA 0.741 45.846 45.100 0.009 0.000 0.625 490 G HN 0.737 nan 8.290 nan 0.000 0.536 491 S N -0.732 114.974 115.700 0.010 0.000 2.661 491 S HA 0.711 4.848 4.470 -0.555 0.000 0.265 491 S C 0.032 174.641 174.600 0.015 0.000 1.225 491 S CA 0.624 58.830 58.200 0.010 0.000 0.986 491 S CB 1.829 65.034 63.200 0.008 0.000 1.008 491 S HN 0.622 nan 8.310 nan 0.000 0.565 492 T N 1.244 115.802 114.554 0.007 0.000 2.824 492 T HA 0.544 4.561 4.350 -0.555 0.000 0.282 492 T C -1.045 173.657 174.700 0.003 0.000 0.993 492 T CA -0.476 61.628 62.100 0.007 0.000 0.967 492 T CB 1.108 69.964 68.868 -0.020 0.000 0.960 492 T HN 0.578 nan 8.240 nan 0.000 0.441 493 L N 3.566 124.823 121.223 0.056 0.000 2.295 493 L HA 0.754 4.761 4.340 -0.555 0.000 0.285 493 L C 0.767 177.681 176.870 0.072 0.000 1.035 493 L CA 1.100 55.986 54.840 0.076 0.000 0.806 493 L CB 0.291 42.427 42.059 0.129 0.000 1.214 493 L HN 0.943 nan 8.230 nan 0.000 0.426 494 G N 3.905 112.680 108.800 -0.043 0.000 2.509 494 G HA2 -0.261 3.366 3.960 -0.555 0.000 0.259 494 G HA3 -0.261 3.366 3.960 -0.555 0.000 0.259 494 G C -0.597 173.979 174.900 -0.540 0.000 1.169 494 G CA 0.159 45.176 45.100 -0.138 0.000 0.953 494 G HN 0.835 nan 8.290 nan 0.000 0.563 495 D N 1.831 122.051 120.400 -0.299 0.000 2.412 495 D HA 0.566 4.873 4.640 -0.555 0.000 0.224 495 D C -1.054 175.171 176.300 -0.124 0.000 1.093 495 D CA -1.987 51.835 54.000 -0.297 0.000 0.850 495 D CB 1.378 42.313 40.800 0.224 0.000 1.046 495 D HN -0.008 nan 8.370 nan 0.000 0.507 496 P HA -0.089 nan 4.420 nan 0.000 0.221 496 P C 0.986 178.295 177.300 0.014 0.000 1.145 496 P CA 0.784 63.853 63.100 -0.052 0.000 0.795 496 P CB 0.254 31.926 31.700 -0.047 0.000 0.775 497 A N -0.197 122.657 122.820 0.057 0.000 2.019 497 A HA -0.166 3.821 4.320 -0.555 0.000 0.219 497 A C 1.776 179.422 177.584 0.103 0.000 1.164 497 A CA 1.561 53.657 52.037 0.098 0.000 0.644 497 A CB -0.902 18.186 19.000 0.146 0.000 0.805 497 A HN 0.174 nan 8.150 nan 0.000 0.449 498 N N -0.688 118.065 118.700 0.089 0.000 2.203 498 N HA 0.123 4.530 4.740 -0.555 0.000 0.207 498 N C 1.218 176.766 175.510 0.062 0.000 1.130 498 N CA 0.326 53.441 53.050 0.108 0.000 0.861 498 N CB 0.511 39.073 38.487 0.124 0.000 1.005 498 N HN 0.202 nan 8.380 nan 0.000 0.507 499 V N 1.427 121.349 119.914 0.015 0.000 2.252 499 V HA -0.300 3.487 4.120 -0.555 0.000 0.249 499 V C 2.637 178.711 176.094 -0.033 0.000 1.056 499 V CA 1.946 64.228 62.300 -0.031 0.000 1.022 499 V CB -0.439 31.375 31.823 -0.016 0.000 0.641 499 V HN 0.370 nan 8.190 nan 0.000 0.445 500 Q N -1.037 118.757 119.800 -0.010 0.000 2.084 500 Q HA -0.258 3.749 4.340 -0.555 0.000 0.202 500 Q C 2.151 178.023 176.000 -0.214 0.000 0.978 500 Q CA 2.323 58.074 55.803 -0.087 0.000 0.844 500 Q CB -0.239 28.479 28.738 -0.033 0.000 0.898 500 Q HN 0.650 nan 8.270 nan 0.000 0.426 501 F N 0.757 120.538 119.950 -0.282 0.000 2.186 501 F HA -0.135 4.054 4.527 -0.563 0.000 0.299 501 F C 1.998 177.680 175.800 -0.196 0.000 1.090 501 F CA 1.821 59.615 58.000 -0.343 0.000 1.307 501 F CB -0.411 38.502 39.000 -0.144 0.000 1.019 501 F HN 0.007 nan 8.300 nan 0.000 0.489 502 T N 0.068 114.523 114.554 -0.165 0.000 2.788 502 T HA -0.194 3.823 4.350 -0.555 0.000 0.268 502 T C 1.705 176.325 174.700 -0.134 0.000 1.044 502 T CA 1.753 63.752 62.100 -0.169 0.000 1.139 502 T CB -0.341 68.453 68.868 -0.123 0.000 0.867 502 T HN 0.400 nan 8.240 nan 0.000 0.454 503 E N 0.568 120.684 120.200 -0.141 0.000 2.077 503 E HA -0.062 3.955 4.350 -0.555 0.000 0.193 503 E C 2.102 178.608 176.600 -0.157 0.000 0.989 503 E CA 0.914 57.251 56.400 -0.105 0.000 0.800 503 E CB -0.288 29.353 29.700 -0.098 0.000 0.746 503 E HN 0.487 nan 8.360 nan 0.000 0.452 504 I N 0.510 120.912 120.570 -0.280 0.000 2.394 504 I HA -0.289 3.548 4.170 -0.555 0.000 0.251 504 I C 2.299 178.261 176.117 -0.258 0.000 1.136 504 I CA 0.494 61.636 61.300 -0.263 0.000 1.425 504 I CB -0.164 37.641 38.000 -0.326 0.000 1.079 504 I HN 0.252 nan 8.210 nan 0.000 0.425 505 C N 0.655 119.729 119.300 -0.376 0.000 2.453 505 C HA -0.123 4.004 4.460 -0.555 0.000 0.277 505 C C 2.718 177.704 174.990 -0.008 0.000 1.262 505 C CA 0.577 59.438 59.018 -0.261 0.000 1.718 505 C CB -0.731 26.795 27.740 -0.357 0.000 2.031 505 C HN 0.421 nan 8.230 nan 0.000 0.480 506 I N 0.247 120.852 120.570 0.058 0.000 2.179 506 I HA -0.277 3.560 4.170 -0.555 0.000 0.242 506 I C 2.752 178.866 176.117 -0.007 0.000 1.088 506 I CA 1.532 62.882 61.300 0.083 0.000 1.357 506 I CB -0.730 37.320 38.000 0.084 0.000 1.051 506 I HN 0.437 nan 8.210 nan 0.000 0.409 507 Q N 0.249 120.017 119.800 -0.053 0.000 2.197 507 Q HA -0.329 3.678 4.340 -0.555 0.000 0.211 507 Q C 1.983 177.919 176.000 -0.107 0.000 0.993 507 Q CA 1.999 57.746 55.803 -0.094 0.000 0.883 507 Q CB -0.013 28.651 28.738 -0.124 0.000 0.916 507 Q HN 0.343 nan 8.270 nan 0.000 0.418 508 Q N -2.219 117.525 119.800 -0.093 0.000 2.360 508 Q HA 0.123 4.130 4.340 -0.555 0.000 0.202 508 Q C 0.537 176.499 176.000 -0.064 0.000 0.915 508 Q CA 0.811 56.557 55.803 -0.094 0.000 0.943 508 Q CB 0.932 29.613 28.738 -0.095 0.000 1.064 508 Q HN 0.479 nan 8.270 nan 0.000 0.511 509 G N -1.352 107.432 108.800 -0.026 0.000 2.624 509 G HA2 -0.216 3.411 3.960 -0.555 0.000 0.190 509 G HA3 -0.216 3.411 3.960 -0.555 0.000 0.190 509 G C -0.555 174.383 174.900 0.064 0.000 1.008 509 G CA -0.388 44.708 45.100 -0.007 0.000 0.731 509 G HN 0.257 nan 8.290 nan 0.000 0.478 510 W N 4.643 125.881 121.300 -0.104 0.000 2.295 510 W HA 0.528 4.852 4.660 -0.560 0.000 0.335 510 W C 0.122 176.613 176.519 -0.046 0.000 1.351 510 W CA -0.340 56.959 57.345 -0.077 0.000 1.273 510 W CB 0.656 30.071 29.460 -0.075 0.000 1.214 510 W HN -0.081 nan 8.180 nan 0.000 0.563 511 K N 6.775 126.949 120.400 -0.376 0.000 2.231 511 K HA 0.370 4.357 4.320 -0.555 0.000 0.275 511 K C 0.005 175.975 176.600 -1.051 0.000 1.105 511 K CA -0.243 55.742 56.287 -0.505 0.000 0.931 511 K CB 0.101 32.423 32.500 -0.296 0.000 1.296 511 K HN 0.486 nan 8.250 nan 0.000 0.446 512 A N 4.712 126.927 122.820 -1.007 0.000 2.492 512 A HA 0.230 4.217 4.320 -0.555 0.000 0.254 512 A C -1.151 176.052 177.584 -0.634 0.000 1.091 512 A CA -0.883 50.459 52.037 -1.157 0.000 0.768 512 A CB 0.084 18.843 19.000 -0.401 0.000 1.028 512 A HN 0.371 nan 8.150 nan 0.000 0.498 513 P HA -0.056 nan 4.420 nan 0.000 0.223 513 P C 0.194 177.330 177.300 -0.273 0.000 1.151 513 P CA 0.278 63.227 63.100 -0.253 0.000 0.787 513 P CB 0.001 31.651 31.700 -0.082 0.000 0.788 514 R N -1.181 119.050 120.500 -0.448 0.000 3.267 514 R HA -0.110 3.897 4.340 -0.555 0.000 0.254 514 R C 0.698 176.792 176.300 -0.343 0.000 0.993 514 R CA 0.220 55.847 56.100 -0.789 0.000 0.670 514 R CB -1.958 27.915 30.300 -0.711 0.000 1.125 514 R HN 0.365 nan 8.270 nan 0.000 0.434 515 G N -0.941 107.818 108.800 -0.068 0.000 2.887 515 G HA2 0.392 4.019 3.960 -0.555 0.000 0.277 515 G HA3 0.392 4.019 3.960 -0.555 0.000 0.277 515 G C 0.150 175.145 174.900 0.158 0.000 1.346 515 G CA -0.420 44.712 45.100 0.054 0.000 1.058 515 G HN 0.229 nan 8.290 nan 0.000 0.535 516 R N -1.712 118.831 120.500 0.072 0.000 2.140 516 R HA 0.193 4.200 4.340 -0.555 0.000 0.213 516 R C 0.061 176.142 176.300 -0.365 0.000 1.059 516 R CA 0.715 56.745 56.100 -0.115 0.000 1.000 516 R CB -0.034 30.154 30.300 -0.186 0.000 0.910 516 R HN 0.323 nan 8.270 nan 0.000 0.455 517 F N 1.273 121.226 119.950 0.005 0.000 2.623 517 F HA 0.293 4.486 4.527 -0.557 0.000 0.361 517 F C -1.117 174.642 175.800 -0.069 0.000 1.469 517 F CA -1.142 56.598 58.000 -0.435 0.000 1.126 517 F CB 0.869 39.463 39.000 -0.676 0.000 1.221 517 F HN -0.217 nan 8.300 nan 0.000 0.536 518 D N 1.584 122.198 120.400 0.358 0.000 2.339 518 D HA 0.153 4.460 4.640 -0.555 0.000 0.241 518 D C 0.283 176.916 176.300 0.556 0.000 1.183 518 D CA 0.121 54.404 54.000 0.473 0.000 0.859 518 D CB 1.852 42.996 40.800 0.574 0.000 1.067 518 D HN -0.067 nan 8.370 nan 0.000 0.484 519 V N 3.898 124.102 119.914 0.484 0.000 2.509 519 V HA -0.082 3.705 4.120 -0.555 0.000 0.297 519 V C 1.102 177.282 176.094 0.143 0.000 1.014 519 V CA -0.027 62.433 62.300 0.268 0.000 1.127 519 V CB -0.075 31.844 31.823 0.160 0.000 0.925 519 V HN 0.357 nan 8.190 nan 0.000 0.480 520 L N 8.594 129.805 121.223 -0.021 0.000 2.467 520 L HA 0.283 4.290 4.340 -0.555 0.000 0.270 520 L C -1.640 175.050 176.870 -0.299 0.000 1.205 520 L CA -1.269 53.411 54.840 -0.267 0.000 0.828 520 L CB 0.535 42.532 42.059 -0.104 0.000 1.101 520 L HN 0.487 nan 8.230 nan 0.000 0.479 521 P HA 0.189 nan 4.420 nan 0.000 0.276 521 P C -0.938 176.295 177.300 -0.113 0.000 1.252 521 P CA -0.492 62.397 63.100 -0.352 0.000 0.802 521 P CB 0.813 32.133 31.700 -0.632 0.000 1.035 522 L N 1.267 122.500 121.223 0.017 0.000 2.371 522 L HA 0.301 4.308 4.340 -0.555 0.000 0.272 522 L C 0.392 177.341 176.870 0.133 0.000 1.124 522 L CA -0.634 54.279 54.840 0.121 0.000 0.816 522 L CB 0.390 42.559 42.059 0.183 0.000 1.129 522 L HN 0.244 nan 8.230 nan 0.000 0.448 523 L N 5.269 126.600 121.223 0.181 0.000 2.377 523 L HA 0.524 4.531 4.340 -0.555 0.000 0.270 523 L C -1.043 175.843 176.870 0.027 0.000 0.991 523 L CA -0.027 54.850 54.840 0.062 0.000 0.851 523 L CB 1.110 43.234 42.059 0.108 0.000 1.218 523 L HN 0.365 nan 8.230 nan 0.000 0.420 524 L N 4.564 125.779 121.223 -0.012 0.000 2.356 524 L HA 0.567 4.573 4.340 -0.555 0.000 0.277 524 L C -0.414 176.378 176.870 -0.131 0.000 0.996 524 L CA -0.543 54.288 54.840 -0.016 0.000 0.822 524 L CB 1.930 44.013 42.059 0.040 0.000 1.256 524 L HN 0.595 nan 8.230 nan 0.000 0.413 525 Q N 3.088 122.804 119.800 -0.139 0.000 2.347 525 Q HA 0.709 4.716 4.340 -0.555 0.000 0.262 525 Q C -1.224 174.640 176.000 -0.227 0.000 0.980 525 Q CA -0.563 55.120 55.803 -0.201 0.000 0.867 525 Q CB 1.957 30.625 28.738 -0.116 0.000 1.242 525 Q HN 0.771 nan 8.270 nan 0.000 0.453 526 A N 4.360 126.986 122.820 -0.323 0.000 2.317 526 A HA 0.435 4.422 4.320 -0.555 0.000 0.327 526 A C 0.128 177.245 177.584 -0.779 0.000 1.178 526 A CA -0.464 51.156 52.037 -0.696 0.000 0.817 526 A CB 0.777 19.585 19.000 -0.320 0.000 1.189 526 A HN 1.014 nan 8.150 nan 0.000 0.489 527 N N 0.429 118.312 118.700 -1.361 0.000 2.741 527 N HA -0.211 4.196 4.740 -0.555 0.000 0.250 527 N C 0.988 176.317 175.510 -0.300 0.000 1.115 527 N CA 2.425 55.114 53.050 -0.603 0.000 0.724 527 N CB -1.070 37.257 38.487 -0.267 0.000 1.090 527 N HN 2.188 nan 8.380 nan 0.000 0.558 528 G N -1.844 106.780 108.800 -0.293 0.000 2.179 528 G HA2 -0.351 3.276 3.960 -0.555 0.000 0.260 528 G HA3 -0.351 3.276 3.960 -0.555 0.000 0.260 528 G C 0.347 175.183 174.900 -0.107 0.000 0.977 528 G CA 0.475 45.467 45.100 -0.180 0.000 0.641 528 G HN 0.545 nan 8.290 nan 0.000 0.533 529 N N 1.210 119.812 118.700 -0.163 0.000 2.317 529 N HA 0.314 4.721 4.740 -0.555 0.000 0.245 529 N C -0.021 175.426 175.510 -0.104 0.000 1.294 529 N CA -0.134 52.859 53.050 -0.095 0.000 0.924 529 N CB 0.231 38.657 38.487 -0.101 0.000 1.186 529 N HN 0.199 nan 8.380 nan 0.000 0.495 530 D N 0.871 121.239 120.400 -0.054 0.000 2.372 530 D HA 0.182 4.489 4.640 -0.555 0.000 0.243 530 D C -1.876 174.239 176.300 -0.308 0.000 1.121 530 D CA -0.637 53.270 54.000 -0.156 0.000 0.898 530 D CB 0.151 40.994 40.800 0.072 0.000 1.202 530 D HN 0.280 nan 8.370 nan 0.000 0.428 531 P HA 0.193 nan 4.420 nan 0.000 0.277 531 P C -0.748 176.346 177.300 -0.343 0.000 1.240 531 P CA -0.327 62.422 63.100 -0.585 0.000 0.798 531 P CB 1.277 32.225 31.700 -1.253 0.000 0.979 532 E N 0.754 120.803 120.200 -0.252 0.000 2.277 532 E HA 0.485 4.502 4.350 -0.555 0.000 0.266 532 E C -0.543 175.825 176.600 -0.386 0.000 0.901 532 E CA -1.007 55.211 56.400 -0.302 0.000 0.782 532 E CB 1.779 31.285 29.700 -0.324 0.000 1.228 532 E HN 0.346 nan 8.360 nan 0.000 0.424 533 L N 2.054 122.958 121.223 -0.531 0.000 2.357 533 L HA 0.532 4.539 4.340 -0.555 0.000 0.273 533 L C -0.943 175.405 176.870 -0.869 0.000 1.080 533 L CA -0.294 54.271 54.840 -0.459 0.000 0.803 533 L CB 0.400 42.281 42.059 -0.297 0.000 1.174 533 L HN 0.480 nan 8.230 nan 0.000 0.443 534 F N 0.256 120.023 119.950 -0.306 0.000 2.650 534 F HA 0.285 3.854 4.527 -1.597 0.000 0.310 534 F C -0.359 175.251 175.800 -0.317 0.000 1.112 534 F CA -0.675 57.026 58.000 -0.499 0.000 0.986 534 F CB 1.773 40.244 39.000 -0.882 0.000 1.285 534 F HN 0.316 nan 8.300 nan 0.000 0.440 535 Q N 3.849 123.603 119.800 -0.077 0.000 2.314 535 Q HA 0.577 4.584 4.340 -0.555 0.000 0.259 535 Q C -0.868 175.260 176.000 0.213 0.000 0.951 535 Q CA -0.592 55.251 55.803 0.067 0.000 0.909 535 Q CB 1.238 30.038 28.738 0.104 0.000 1.236 535 Q HN 0.733 nan 8.270 nan 0.000 0.444 536 I N 6.074 126.801 120.570 0.261 0.000 2.683 536 I HA 0.051 3.888 4.170 -0.555 0.000 0.286 536 I C -1.905 174.348 176.117 0.227 0.000 1.175 536 I CA -1.741 59.744 61.300 0.309 0.000 1.429 536 I CB 0.356 38.444 38.000 0.148 0.000 1.371 536 I HN 0.510 nan 8.210 nan 0.000 0.569 537 P HA 0.009 nan 4.420 nan 0.000 0.258 537 P C -1.984 175.382 177.300 0.111 0.000 1.187 537 P CA -0.764 62.430 63.100 0.157 0.000 0.767 537 P CB 0.082 31.854 31.700 0.120 0.000 0.770 538 P HA -0.248 nan 4.420 nan 0.000 0.217 538 P C 1.409 178.753 177.300 0.073 0.000 1.151 538 P CA 1.473 64.630 63.100 0.095 0.000 0.849 538 P CB -0.205 31.553 31.700 0.096 0.000 0.787 539 E N -0.163 120.077 120.200 0.065 0.000 2.338 539 E HA -0.133 3.884 4.350 -0.555 0.000 0.197 539 E C 1.626 178.251 176.600 0.041 0.000 1.007 539 E CA 1.000 57.429 56.400 0.049 0.000 0.849 539 E CB -1.017 28.709 29.700 0.042 0.000 0.774 539 E HN 0.331 nan 8.360 nan 0.000 0.506 540 L N 0.967 122.217 121.223 0.046 0.000 2.529 540 L HA 0.126 4.133 4.340 -0.555 0.000 0.223 540 L C 0.546 177.440 176.870 0.040 0.000 1.113 540 L CA -0.023 54.838 54.840 0.035 0.000 0.861 540 L CB 0.622 42.695 42.059 0.023 0.000 1.012 540 L HN -0.107 nan 8.230 nan 0.000 0.461 541 V N 2.128 122.070 119.914 0.048 0.000 2.284 541 V HA 0.132 3.919 4.120 -0.555 0.000 0.260 541 V C 0.153 176.284 176.094 0.062 0.000 1.084 541 V CA -0.588 61.741 62.300 0.049 0.000 0.894 541 V CB 1.030 32.880 31.823 0.046 0.000 1.119 541 V HN 0.058 nan 8.190 nan 0.000 0.484 542 L N 5.131 126.390 121.223 0.061 0.000 2.534 542 L HA 0.282 4.289 4.340 -0.555 0.000 0.271 542 L C 0.309 177.218 176.870 0.066 0.000 1.178 542 L CA 0.888 55.756 54.840 0.047 0.000 0.907 542 L CB 0.003 42.084 42.059 0.037 0.000 1.164 542 L HN 0.640 nan 8.230 nan 0.000 0.482 543 E N 3.124 123.346 120.200 0.036 0.000 2.277 543 E HA 0.601 4.618 4.350 -0.555 0.000 0.266 543 E C -1.401 175.156 176.600 -0.071 0.000 0.901 543 E CA -0.956 55.468 56.400 0.040 0.000 0.782 543 E CB 2.414 32.171 29.700 0.096 0.000 1.228 543 E HN 0.365 nan 8.360 nan 0.000 0.424 544 V N 3.373 123.213 119.914 -0.124 0.000 2.444 544 V HA 0.329 4.116 4.120 -0.555 0.000 0.294 544 V C -2.437 173.618 176.094 -0.064 0.000 1.022 544 V CA -2.050 60.117 62.300 -0.222 0.000 0.850 544 V CB 1.522 32.954 31.823 -0.652 0.000 0.992 544 V HN 0.547 nan 8.190 nan 0.000 0.426 545 P HA 0.330 nan 4.420 nan 0.000 0.280 545 P C -0.749 176.594 177.300 0.072 0.000 1.244 545 P CA -0.297 62.805 63.100 0.004 0.000 0.784 545 P CB 0.557 32.256 31.700 -0.002 0.000 0.913 546 I N 4.608 125.262 120.570 0.140 0.000 2.301 546 I HA 0.273 4.110 4.170 -0.555 0.000 0.292 546 I C 1.091 177.410 176.117 0.337 0.000 1.046 546 I CA -0.264 61.193 61.300 0.261 0.000 1.282 546 I CB -0.179 38.052 38.000 0.385 0.000 1.409 546 I HN 0.421 nan 8.210 nan 0.000 0.484 547 R N 5.553 126.211 120.500 0.264 0.000 2.919 547 R HA 0.550 4.557 4.340 -0.555 0.000 0.260 547 R C -1.151 175.219 176.300 0.117 0.000 1.067 547 R CA -0.675 55.585 56.100 0.266 0.000 1.003 547 R CB 2.226 32.655 30.300 0.215 0.000 1.192 547 R HN 0.535 nan 8.270 nan 0.000 0.488 548 H N 1.015 119.996 119.070 -0.148 0.000 2.524 548 H HA 0.312 4.535 4.556 -0.555 0.000 0.353 548 H C -1.857 173.174 175.328 -0.496 0.000 1.136 548 H CA -2.059 53.718 56.048 -0.452 0.000 1.193 548 H CB 2.616 31.969 29.762 -0.682 0.000 1.558 548 H HN 0.330 nan 8.280 nan 0.000 0.515 549 P HA -0.024 nan 4.420 nan 0.000 0.223 549 P C 0.505 177.548 177.300 -0.428 0.000 1.151 549 P CA 1.119 63.630 63.100 -0.982 0.000 0.787 549 P CB 0.783 31.700 31.700 -1.306 0.000 0.788 550 K N -2.023 118.215 120.400 -0.269 0.000 2.367 550 K HA 0.160 4.147 4.320 -0.555 0.000 0.198 550 K C 0.114 176.577 176.600 -0.228 0.000 1.132 550 K CA 0.085 56.206 56.287 -0.277 0.000 0.941 550 K CB 0.265 32.516 32.500 -0.416 0.000 1.052 550 K HN -0.028 nan 8.250 nan 0.000 0.507 551 F N 2.153 121.952 119.950 -0.252 0.000 2.368 551 F HA 0.102 4.296 4.527 -0.556 0.000 0.362 551 F C 1.073 176.550 175.800 -0.538 0.000 1.137 551 F CA -1.626 55.999 58.000 -0.624 0.000 1.161 551 F CB 0.644 38.823 39.000 -1.369 0.000 1.265 551 F HN -0.004 nan 8.300 nan 0.000 0.530 552 D N 3.847 124.198 120.400 -0.082 0.000 2.218 552 D HA -0.200 4.107 4.640 -0.555 0.000 0.204 552 D C 1.963 178.300 176.300 0.062 0.000 0.976 552 D CA 1.248 55.259 54.000 0.018 0.000 0.853 552 D CB -0.037 40.819 40.800 0.092 0.000 0.939 552 D HN 0.633 nan 8.370 nan 0.000 0.481 553 W N -0.732 120.674 121.300 0.177 0.000 2.699 553 W HA -0.006 4.320 4.660 -0.555 0.000 0.249 553 W C 1.327 177.928 176.519 0.137 0.000 1.280 553 W CA -0.465 56.947 57.345 0.113 0.000 1.345 553 W CB -1.299 28.185 29.460 0.039 0.000 1.128 553 W HN -0.082 nan 8.180 nan 0.000 0.642 554 F N 3.779 123.559 119.950 -0.284 0.000 2.134 554 F HA -0.230 3.963 4.527 -0.556 0.000 0.299 554 F C 2.718 178.555 175.800 0.061 0.000 1.097 554 F CA 3.154 61.058 58.000 -0.160 0.000 1.264 554 F CB -0.236 38.581 39.000 -0.306 0.000 1.001 554 F HN -0.145 nan 8.300 nan 0.000 0.479 555 K N -0.606 119.931 120.400 0.229 0.000 2.218 555 K HA -0.215 3.772 4.320 -0.555 0.000 0.205 555 K C 1.197 177.857 176.600 0.099 0.000 1.046 555 K CA 1.984 58.370 56.287 0.165 0.000 0.933 555 K CB -0.613 31.971 32.500 0.140 0.000 0.728 555 K HN 0.217 nan 8.250 nan 0.000 0.454 556 D N 1.073 121.541 120.400 0.113 0.000 2.347 556 D HA -0.009 4.298 4.640 -0.555 0.000 0.215 556 D C 1.755 178.082 176.300 0.045 0.000 0.976 556 D CA 0.543 54.597 54.000 0.090 0.000 0.884 556 D CB 0.031 40.904 40.800 0.122 0.000 0.915 556 D HN 0.265 nan 8.370 nan 0.000 0.526 557 L N 0.051 121.264 121.223 -0.017 0.000 2.265 557 L HA -0.013 3.994 4.340 -0.555 0.000 0.215 557 L C 1.563 178.425 176.870 -0.013 0.000 1.117 557 L CA 0.840 55.633 54.840 -0.077 0.000 0.782 557 L CB -0.428 41.462 42.059 -0.282 0.000 0.914 557 L HN 0.108 nan 8.230 nan 0.000 0.441 558 G N 0.495 109.300 108.800 0.008 0.000 2.182 558 G HA2 -0.265 3.362 3.960 -0.555 0.000 0.248 558 G HA3 -0.265 3.362 3.960 -0.555 0.000 0.248 558 G C 0.000 174.919 174.900 0.032 0.000 1.042 558 G CA -0.240 44.889 45.100 0.048 0.000 0.775 558 G HN 0.217 nan 8.290 nan 0.000 0.501 559 L N 0.126 121.323 121.223 -0.044 0.000 2.292 559 L HA 0.651 4.658 4.340 -0.555 0.000 0.284 559 L C 0.764 177.501 176.870 -0.221 0.000 1.065 559 L CA -0.590 54.163 54.840 -0.145 0.000 0.806 559 L CB 1.304 43.282 42.059 -0.135 0.000 1.175 559 L HN 0.442 nan 8.230 nan 0.000 0.431 560 K N 2.197 122.238 120.400 -0.597 0.000 2.444 560 K HA 0.569 4.556 4.320 -0.555 0.000 0.252 560 K C -1.677 174.980 176.600 0.095 0.000 0.993 560 K CA -0.987 55.143 56.287 -0.261 0.000 0.847 560 K CB 2.774 35.063 32.500 -0.352 0.000 1.340 560 K HN 0.514 nan 8.250 nan 0.000 0.446 561 W N 1.851 123.177 121.300 0.044 0.000 3.062 561 W HA 0.334 4.664 4.660 -0.549 0.000 0.336 561 W C -1.185 175.444 176.519 0.184 0.000 1.224 561 W CA -0.891 56.553 57.345 0.166 0.000 1.159 561 W CB 1.858 31.301 29.460 -0.029 0.000 1.454 561 W HN 0.711 nan 8.180 nan 0.000 0.569 562 Y N -0.000 120.242 120.300 -0.097 0.000 2.316 562 Y HA 0.575 4.795 4.550 -0.549 0.000 0.324 562 Y C 0.967 177.074 175.900 0.345 0.000 1.267 562 Y CA -0.116 57.994 58.100 0.018 0.000 1.311 562 Y CB 0.276 38.613 38.460 -0.204 0.000 1.267 562 Y HN 0.434 nan 8.280 nan 0.000 0.516 563 G N 1.022 110.063 108.800 0.401 0.000 2.603 563 G HA2 0.051 3.678 3.960 -0.555 0.000 0.214 563 G HA3 0.051 3.678 3.960 -0.555 0.000 0.214 563 G C -0.431 174.804 174.900 0.559 0.000 1.140 563 G CA 0.039 45.417 45.100 0.463 0.000 0.800 563 G HN 0.532 nan 8.290 nan 0.000 0.533 564 L N 2.221 123.742 121.223 0.497 0.000 2.294 564 L HA 0.510 4.517 4.340 -0.555 0.000 0.283 564 L C -2.436 174.595 176.870 0.269 0.000 1.015 564 L CA -2.495 52.533 54.840 0.312 0.000 0.831 564 L CB 2.113 44.289 42.059 0.195 0.000 1.217 564 L HN -0.199 nan 8.230 nan 0.000 0.420 565 P HA 0.371 nan 4.420 nan 0.000 0.293 565 P C -1.322 175.876 177.300 -0.169 0.000 1.313 565 P CA -0.372 62.603 63.100 -0.208 0.000 0.787 565 P CB 1.564 32.790 31.700 -0.789 0.000 0.910 566 A N 4.158 126.874 122.820 -0.174 0.000 2.943 566 A HA 0.351 4.338 4.320 -0.555 0.000 0.327 566 A C -0.233 177.097 177.584 -0.423 0.000 1.141 566 A CA -0.600 51.267 52.037 -0.283 0.000 0.773 566 A CB 0.272 19.132 19.000 -0.233 0.000 1.143 566 A HN 0.290 nan 8.150 nan 0.000 0.463 567 V N 2.310 121.843 119.914 -0.635 0.000 2.557 567 V HA 0.111 3.898 4.120 -0.555 0.000 0.301 567 V C 1.364 177.004 176.094 -0.756 0.000 1.026 567 V CA 1.624 63.500 62.300 -0.707 0.000 1.137 567 V CB 0.814 32.107 31.823 -0.883 0.000 0.917 567 V HN 1.062 nan 8.190 nan 0.000 0.484 568 S N 1.621 117.076 115.700 -0.408 0.000 2.733 568 S HA 0.067 4.204 4.470 -0.555 0.000 0.247 568 S C 0.815 175.335 174.600 -0.133 0.000 1.043 568 S CA -0.001 58.040 58.200 -0.265 0.000 1.066 568 S CB -0.031 63.051 63.200 -0.197 0.000 1.045 568 S HN 0.814 nan 8.310 nan 0.000 0.586 569 N N 1.073 119.697 118.700 -0.127 0.000 2.203 569 N HA 0.305 4.712 4.740 -0.555 0.000 0.207 569 N C 0.092 175.605 175.510 0.005 0.000 1.130 569 N CA -0.295 52.721 53.050 -0.057 0.000 0.861 569 N CB -0.277 38.168 38.487 -0.071 0.000 1.005 569 N HN 0.380 nan 8.380 nan 0.000 0.507 570 M N 0.407 120.026 119.600 0.032 0.000 2.267 570 M HA 0.334 4.481 4.480 -0.555 0.000 0.303 570 M C -0.446 175.962 176.300 0.180 0.000 1.164 570 M CA -0.829 54.542 55.300 0.119 0.000 1.060 570 M CB 1.719 34.416 32.600 0.161 0.000 1.455 570 M HN 0.041 nan 8.290 nan 0.000 0.483 571 L N 2.239 123.572 121.223 0.182 0.000 2.313 571 L HA 0.512 4.519 4.340 -0.555 0.000 0.283 571 L C -1.431 175.550 176.870 0.184 0.000 1.013 571 L CA -0.928 54.012 54.840 0.167 0.000 0.816 571 L CB 1.285 43.397 42.059 0.089 0.000 1.236 571 L HN 0.554 nan 8.230 nan 0.000 0.419 572 L N 5.084 126.419 121.223 0.187 0.000 2.257 572 L HA 0.418 4.425 4.340 -0.555 0.000 0.290 572 L C -0.343 176.548 176.870 0.035 0.000 1.044 572 L CA 0.320 55.152 54.840 -0.012 0.000 0.810 572 L CB 1.161 43.183 42.059 -0.062 0.000 1.193 572 L HN 0.688 nan 8.230 nan 0.000 0.425 573 E N 5.992 126.135 120.200 -0.096 0.000 2.134 573 E HA 0.460 4.477 4.350 -0.555 0.000 0.278 573 E C -1.389 175.132 176.600 -0.132 0.000 0.959 573 E CA -0.459 55.900 56.400 -0.069 0.000 0.783 573 E CB 0.872 30.527 29.700 -0.074 0.000 1.095 573 E HN 0.700 nan 8.360 nan 0.000 0.399 574 I N 2.988 123.491 120.570 -0.113 0.000 2.499 574 I HA 0.291 4.128 4.170 -0.555 0.000 0.288 574 I C 0.783 176.677 176.117 -0.371 0.000 1.048 574 I CA -0.697 60.400 61.300 -0.339 0.000 1.062 574 I CB 2.079 39.851 38.000 -0.380 0.000 1.238 574 I HN 0.838 nan 8.210 nan 0.000 0.426 575 G N 4.164 112.692 108.800 -0.452 0.000 2.379 575 G HA2 -0.131 3.496 3.960 -0.555 0.000 0.297 575 G HA3 -0.131 3.496 3.960 -0.555 0.000 0.297 575 G C 1.062 176.018 174.900 0.094 0.000 1.004 575 G CA 0.897 45.962 45.100 -0.058 0.000 0.921 575 G HN 1.586 nan 8.290 nan 0.000 0.511 576 G N -1.974 106.829 108.800 0.005 0.000 2.253 576 G HA2 -0.263 3.364 3.960 -0.555 0.000 0.251 576 G HA3 -0.263 3.364 3.960 -0.555 0.000 0.251 576 G C 0.581 175.452 174.900 -0.049 0.000 0.998 576 G CA 0.554 45.665 45.100 0.018 0.000 0.621 576 G HN 1.307 nan 8.290 nan 0.000 0.524 577 L N 0.763 121.905 121.223 -0.134 0.000 2.417 577 L HA 0.547 4.554 4.340 -0.555 0.000 0.268 577 L C 0.451 177.107 176.870 -0.357 0.000 1.158 577 L CA -0.187 54.459 54.840 -0.323 0.000 0.819 577 L CB 0.826 42.574 42.059 -0.518 0.000 1.112 577 L HN 0.173 nan 8.230 nan 0.000 0.458 578 E N 2.335 122.255 120.200 -0.467 0.000 2.155 578 E HA 0.349 4.366 4.350 -0.555 0.000 0.264 578 E C -1.499 174.839 176.600 -0.436 0.000 0.886 578 E CA -0.380 55.838 56.400 -0.303 0.000 0.752 578 E CB 1.456 31.063 29.700 -0.155 0.000 1.133 578 E HN 0.266 nan 8.360 nan 0.000 0.414 579 F N 1.950 121.873 119.950 -0.045 0.000 2.293 579 F HA 0.105 4.297 4.527 -0.558 0.000 0.370 579 F C 1.465 177.294 175.800 0.047 0.000 1.090 579 F CA -0.462 57.531 58.000 -0.011 0.000 1.133 579 F CB 1.212 40.186 39.000 -0.044 0.000 1.360 579 F HN 0.401 nan 8.300 nan 0.000 0.489 580 S N 1.233 117.044 115.700 0.186 0.000 2.489 580 S HA 0.274 4.411 4.470 -0.555 0.000 0.228 580 S C 0.816 175.530 174.600 0.190 0.000 0.995 580 S CA 0.237 58.529 58.200 0.154 0.000 0.934 580 S CB 0.121 63.389 63.200 0.113 0.000 0.771 580 S HN 0.477 nan 8.310 nan 0.000 0.522 581 A N 1.046 124.025 122.820 0.264 0.000 2.323 581 A HA 0.603 4.590 4.320 -0.555 0.000 0.305 581 A C -0.015 177.786 177.584 0.362 0.000 1.275 581 A CA -0.646 51.570 52.037 0.299 0.000 0.804 581 A CB 0.261 19.451 19.000 0.317 0.000 1.152 581 A HN 1.008 nan 8.150 nan 0.000 0.487 582 C N 0.632 120.098 119.300 0.276 0.000 3.181 582 C HA 0.440 4.567 4.460 -0.555 0.000 0.216 582 C C -2.786 172.334 174.990 0.216 0.000 1.834 582 C CA -1.722 57.436 59.018 0.235 0.000 1.208 582 C CB -0.457 27.450 27.740 0.277 0.000 2.103 582 C HN 0.555 nan 8.230 nan 0.000 0.579 583 P HA 0.300 nan 4.420 nan 0.000 0.265 583 P C -0.559 176.730 177.300 -0.018 0.000 1.193 583 P CA 1.022 64.060 63.100 -0.102 0.000 0.765 583 P CB 0.380 31.984 31.700 -0.159 0.000 0.823 584 F N -0.444 119.424 119.950 -0.137 0.000 2.603 584 F HA 0.789 4.985 4.527 -0.553 0.000 0.317 584 F C -0.577 175.134 175.800 -0.148 0.000 1.066 584 F CA -1.224 56.708 58.000 -0.114 0.000 0.941 584 F CB 1.575 40.380 39.000 -0.324 0.000 1.291 584 F HN 0.380 nan 8.300 nan 0.000 0.472 585 S N -0.010 115.775 115.700 0.143 0.000 2.546 585 S HA 0.919 5.056 4.470 -0.555 0.000 0.274 585 S C -0.690 173.856 174.600 -0.089 0.000 1.121 585 S CA -0.173 58.041 58.200 0.024 0.000 0.887 585 S CB 1.468 64.764 63.200 0.160 0.000 1.094 585 S HN 1.404 nan 8.310 nan 0.000 0.474 586 G N 0.253 108.948 108.800 -0.174 0.000 3.359 586 G HA2 0.757 4.384 3.960 -0.555 0.000 0.187 586 G HA3 0.757 4.384 3.960 -0.555 0.000 0.187 586 G C -1.392 173.466 174.900 -0.070 0.000 1.294 586 G CA -0.338 44.557 45.100 -0.342 0.000 0.769 586 G HN 1.132 nan 8.290 nan 0.000 0.733 587 W N -1.794 119.516 121.300 0.016 0.000 3.118 587 W HA 0.772 5.098 4.660 -0.556 0.000 0.328 587 W C -1.785 174.749 176.519 0.025 0.000 1.239 587 W CA -2.171 55.199 57.345 0.042 0.000 1.176 587 W CB 0.357 29.880 29.460 0.105 0.000 1.433 587 W HN 0.393 nan 8.180 nan 0.000 0.562 588 Y N 2.736 123.217 120.300 0.300 0.000 2.480 588 Y HA 0.226 4.442 4.550 -0.556 0.000 0.338 588 Y C 1.008 176.969 175.900 0.102 0.000 1.220 588 Y CA -0.229 57.931 58.100 0.100 0.000 1.430 588 Y CB 0.939 39.362 38.460 -0.061 0.000 1.311 588 Y HN 0.448 nan 8.280 nan 0.000 0.575 589 M N 2.444 122.187 119.600 0.238 0.000 2.233 589 M HA 0.294 4.441 4.480 -0.555 0.000 0.355 589 M C 1.241 177.539 176.300 -0.003 0.000 1.191 589 M CA 0.115 55.489 55.300 0.122 0.000 1.101 589 M CB 1.124 33.778 32.600 0.090 0.000 1.592 589 M HN 0.899 nan 8.290 nan 0.000 0.461 590 G N 1.197 109.955 108.800 -0.069 0.000 2.469 590 G HA2 -0.262 3.365 3.960 -0.555 0.000 0.219 590 G HA3 -0.262 3.365 3.960 -0.555 0.000 0.219 590 G C 1.189 175.947 174.900 -0.237 0.000 1.150 590 G CA 1.570 46.546 45.100 -0.206 0.000 0.763 590 G HN 0.878 nan 8.290 nan 0.000 0.561 591 T N -0.635 113.821 114.554 -0.164 0.000 2.849 591 T HA -0.080 3.937 4.350 -0.555 0.000 0.270 591 T C 1.917 176.472 174.700 -0.241 0.000 1.066 591 T CA 1.648 63.613 62.100 -0.225 0.000 1.130 591 T CB -0.315 68.385 68.868 -0.281 0.000 0.864 591 T HN 0.522 nan 8.240 nan 0.000 0.481 592 E N 0.916 120.998 120.200 -0.198 0.000 2.085 592 E HA -0.081 3.936 4.350 -0.555 0.000 0.194 592 E C 2.084 178.454 176.600 -0.384 0.000 0.994 592 E CA 1.560 57.857 56.400 -0.172 0.000 0.801 592 E CB -0.330 29.410 29.700 0.067 0.000 0.743 592 E HN 0.611 nan 8.360 nan 0.000 0.453 593 I N 0.147 120.321 120.570 -0.660 0.000 2.270 593 I HA -0.059 3.778 4.170 -0.555 0.000 0.239 593 I C 2.620 178.191 176.117 -0.910 0.000 1.080 593 I CA 0.942 61.563 61.300 -1.132 0.000 1.383 593 I CB -0.552 36.578 38.000 -1.451 0.000 1.097 593 I HN 0.099 nan 8.210 nan 0.000 0.420 594 G N 0.582 109.047 108.800 -0.559 0.000 2.422 594 G HA2 -0.142 3.485 3.960 -0.555 0.000 0.218 594 G HA3 -0.142 3.485 3.960 -0.555 0.000 0.218 594 G C 1.621 176.461 174.900 -0.100 0.000 1.146 594 G CA 1.082 46.055 45.100 -0.213 0.000 0.769 594 G HN 0.227 nan 8.290 nan 0.000 0.547 595 V N 0.043 119.853 119.914 -0.174 0.000 2.436 595 V HA 0.074 3.861 4.120 -0.555 0.000 0.240 595 V C 2.812 178.843 176.094 -0.106 0.000 1.040 595 V CA 1.099 63.327 62.300 -0.120 0.000 1.052 595 V CB -0.230 31.493 31.823 -0.166 0.000 0.707 595 V HN 0.126 nan 8.190 nan 0.000 0.469 596 R N 0.438 120.841 120.500 -0.162 0.000 2.055 596 R HA 0.021 4.028 4.340 -0.555 0.000 0.221 596 R C 1.959 178.211 176.300 -0.081 0.000 1.154 596 R CA 1.269 57.299 56.100 -0.117 0.000 0.975 596 R CB -1.006 29.215 30.300 -0.132 0.000 0.869 596 R HN 0.456 nan 8.270 nan 0.000 0.437 597 D N 0.034 120.305 120.400 -0.215 0.000 2.178 597 D HA -0.135 4.172 4.640 -0.555 0.000 0.202 597 D C 1.690 178.013 176.300 0.039 0.000 0.974 597 D CA 1.162 55.045 54.000 -0.195 0.000 0.841 597 D CB -0.057 40.306 40.800 -0.727 0.000 0.953 597 D HN 0.188 nan 8.370 nan 0.000 0.478 598 Y N -0.429 119.796 120.300 -0.125 0.000 2.476 598 Y HA 0.101 4.318 4.550 -0.556 0.000 0.283 598 Y C 2.253 178.201 175.900 0.080 0.000 1.109 598 Y CA -0.457 57.648 58.100 0.009 0.000 1.246 598 Y CB -0.183 38.250 38.460 -0.045 0.000 1.068 598 Y HN 0.047 nan 8.280 nan 0.000 0.552 599 C N -1.202 118.208 119.300 0.183 0.000 3.188 599 C HA 0.222 4.349 4.460 -0.555 0.000 0.315 599 C C 0.207 175.244 174.990 0.078 0.000 1.285 599 C CA -0.722 58.369 59.018 0.122 0.000 1.729 599 C CB -0.312 27.476 27.740 0.081 0.000 2.257 599 C HN 0.174 nan 8.230 nan 0.000 0.645 600 D N 1.901 122.339 120.400 0.063 0.000 2.525 600 D HA -0.039 4.268 4.640 -0.555 0.000 0.235 600 D C 0.950 177.289 176.300 0.065 0.000 1.137 600 D CA 0.579 54.606 54.000 0.044 0.000 0.868 600 D CB 0.312 41.134 40.800 0.038 0.000 1.180 600 D HN 0.336 nan 8.370 nan 0.000 0.465 601 N N 0.821 119.549 118.700 0.046 0.000 2.205 601 N HA -0.200 4.207 4.740 -0.555 0.000 0.186 601 N C 1.089 176.628 175.510 0.047 0.000 1.015 601 N CA 1.601 54.681 53.050 0.050 0.000 0.862 601 N CB 0.159 38.669 38.487 0.038 0.000 0.986 601 N HN 0.256 nan 8.380 nan 0.000 0.429 602 S N -1.418 114.307 115.700 0.042 0.000 2.605 602 S HA 0.273 4.409 4.470 -0.555 0.000 0.217 602 S C 0.993 175.619 174.600 0.043 0.000 0.958 602 S CA -0.507 57.715 58.200 0.036 0.000 0.919 602 S CB 0.206 63.426 63.200 0.034 0.000 0.780 602 S HN 0.119 nan 8.310 nan 0.000 0.507 603 R N 0.454 120.997 120.500 0.071 0.000 2.449 603 R HA 0.391 4.398 4.340 -0.555 0.000 0.130 603 R C 0.773 177.125 176.300 0.087 0.000 1.404 603 R CA -0.378 55.786 56.100 0.107 0.000 1.271 603 R CB -1.031 29.385 30.300 0.193 0.000 1.431 603 R HN 0.311 nan 8.270 nan 0.000 0.477 604 Y N 1.365 121.778 120.300 0.189 0.000 2.561 604 Y HA -0.036 4.180 4.550 -0.557 0.000 0.291 604 Y C 0.564 176.536 175.900 0.121 0.000 1.141 604 Y CA 0.651 58.861 58.100 0.183 0.000 1.303 604 Y CB -0.271 38.368 38.460 0.298 0.000 1.015 604 Y HN 0.473 nan 8.280 nan 0.000 0.547 605 N N 0.845 119.685 118.700 0.232 0.000 2.688 605 N HA -0.232 4.175 4.740 -0.555 0.000 0.258 605 N C 0.346 175.940 175.510 0.141 0.000 1.016 605 N CA 0.853 53.993 53.050 0.150 0.000 0.747 605 N CB -1.327 37.220 38.487 0.099 0.000 0.895 605 N HN 0.669 nan 8.380 nan 0.000 0.543 606 I N -3.279 117.380 120.570 0.149 0.000 3.860 606 I HA 0.110 3.947 4.170 -0.555 0.000 0.319 606 I C 1.737 177.927 176.117 0.122 0.000 1.279 606 I CA -0.391 60.972 61.300 0.105 0.000 1.220 606 I CB -0.117 37.903 38.000 0.034 0.000 1.027 606 I HN 0.165 nan 8.210 nan 0.000 0.428 607 L N 1.331 122.649 121.223 0.157 0.000 1.997 607 L HA -0.239 3.768 4.340 -0.555 0.000 0.216 607 L C 2.750 179.789 176.870 0.282 0.000 1.074 607 L CA 1.981 56.947 54.840 0.211 0.000 0.763 607 L CB -0.545 41.622 42.059 0.180 0.000 0.890 607 L HN 0.389 nan 8.230 nan 0.000 0.434 608 E N -0.252 120.103 120.200 0.258 0.000 2.058 608 E HA -0.272 3.745 4.350 -0.555 0.000 0.194 608 E C 2.022 178.648 176.600 0.044 0.000 0.997 608 E CA 1.695 58.196 56.400 0.168 0.000 0.801 608 E CB -0.044 29.716 29.700 0.100 0.000 0.746 608 E HN 0.552 nan 8.360 nan 0.000 0.450 609 E N 0.001 120.223 120.200 0.037 0.000 2.070 609 E HA -0.200 3.817 4.350 -0.555 0.000 0.197 609 E C 2.178 178.758 176.600 -0.033 0.000 1.004 609 E CA 1.534 57.922 56.400 -0.019 0.000 0.805 609 E CB -0.042 29.651 29.700 -0.012 0.000 0.744 609 E HN 0.077 nan 8.360 nan 0.000 0.451 610 V N 1.090 121.039 119.914 0.058 0.000 2.358 610 V HA -0.237 3.550 4.120 -0.555 0.000 0.246 610 V C 2.263 178.411 176.094 0.091 0.000 1.047 610 V CA 1.677 64.063 62.300 0.143 0.000 1.035 610 V CB -0.704 31.299 31.823 0.300 0.000 0.658 610 V HN 0.343 nan 8.190 nan 0.000 0.452 611 A N -0.060 122.834 122.820 0.124 0.000 1.883 611 A HA -0.257 3.730 4.320 -0.555 0.000 0.217 611 A C 2.292 179.808 177.584 -0.113 0.000 1.186 611 A CA 2.055 54.150 52.037 0.097 0.000 0.624 611 A CB -0.473 18.659 19.000 0.220 0.000 0.822 611 A HN 0.528 nan 8.150 nan 0.000 0.444 612 K N -0.139 120.155 120.400 -0.176 0.000 2.044 612 K HA -0.176 3.811 4.320 -0.555 0.000 0.210 612 K C 1.942 178.334 176.600 -0.346 0.000 1.049 612 K CA 1.789 57.928 56.287 -0.248 0.000 0.927 612 K CB -0.227 32.144 32.500 -0.215 0.000 0.713 612 K HN 0.456 nan 8.250 nan 0.000 0.443 613 K N 0.184 120.293 120.400 -0.485 0.000 2.288 613 K HA -0.001 3.986 4.320 -0.555 0.000 0.201 613 K C 1.876 177.859 176.600 -1.028 0.000 1.048 613 K CA 0.858 56.579 56.287 -0.944 0.000 0.956 613 K CB 0.026 31.645 32.500 -1.467 0.000 0.746 613 K HN 0.180 nan 8.250 nan 0.000 0.461 614 M N 0.388 119.660 119.600 -0.547 0.000 2.558 614 M HA -0.038 4.109 4.480 -0.555 0.000 0.255 614 M C -0.157 176.005 176.300 -0.231 0.000 1.113 614 M CA 0.462 55.571 55.300 -0.318 0.000 1.097 614 M CB 0.044 32.597 32.600 -0.077 0.000 1.426 614 M HN 0.033 nan 8.290 nan 0.000 0.488 615 D N 1.479 121.730 120.400 -0.248 0.000 2.800 615 D HA -0.147 4.160 4.640 -0.555 0.000 0.232 615 D C -0.676 175.553 176.300 -0.119 0.000 1.137 615 D CA 0.431 54.320 54.000 -0.186 0.000 0.718 615 D CB -1.093 39.606 40.800 -0.168 0.000 1.084 615 D HN 0.277 nan 8.370 nan 0.000 0.432 616 L N -0.128 121.037 121.223 -0.096 0.000 2.472 616 L HA 0.232 4.239 4.340 -0.555 0.000 0.260 616 L C 1.073 177.881 176.870 -0.103 0.000 1.209 616 L CA -0.346 54.475 54.840 -0.031 0.000 0.817 616 L CB 0.305 42.419 42.059 0.092 0.000 1.106 616 L HN 0.036 nan 8.230 nan 0.000 0.479 617 D N 1.547 121.920 120.400 -0.045 0.000 2.352 617 D HA 0.165 4.472 4.640 -0.555 0.000 0.245 617 D C 0.312 176.495 176.300 -0.195 0.000 1.224 617 D CA 0.210 54.159 54.000 -0.085 0.000 0.879 617 D CB 0.796 41.593 40.800 -0.005 0.000 1.057 617 D HN 0.329 nan 8.370 nan 0.000 0.491 618 M N 3.269 122.617 119.600 -0.419 0.000 2.383 618 M HA 0.096 4.243 4.480 -0.555 0.000 0.247 618 M C 1.750 177.825 176.300 -0.375 0.000 1.117 618 M CA -0.239 54.551 55.300 -0.849 0.000 0.995 618 M CB 0.461 32.370 32.600 -1.152 0.000 1.480 618 M HN 0.273 nan 8.290 nan 0.000 0.485 619 R N 2.118 122.522 120.500 -0.160 0.000 2.299 619 R HA 0.059 4.066 4.340 -0.555 0.000 0.197 619 R C -0.367 175.954 176.300 0.035 0.000 0.971 619 R CA 0.452 56.516 56.100 -0.059 0.000 1.030 619 R CB -0.252 30.017 30.300 -0.051 0.000 0.932 619 R HN 0.324 nan 8.270 nan 0.000 0.477 620 K N 0.123 120.585 120.400 0.104 0.000 2.513 620 K HA 0.236 4.223 4.320 -0.555 0.000 0.251 620 K C 0.325 177.093 176.600 0.279 0.000 0.939 620 K CA -0.392 55.989 56.287 0.156 0.000 0.793 620 K CB 1.926 34.485 32.500 0.099 0.000 1.241 620 K HN -0.104 nan 8.250 nan 0.000 0.431 621 T N -1.736 112.952 114.554 0.222 0.000 2.849 621 T HA -0.216 3.801 4.350 -0.555 0.000 0.270 621 T C 1.690 176.435 174.700 0.075 0.000 1.066 621 T CA 1.730 63.919 62.100 0.149 0.000 1.130 621 T CB -0.472 68.427 68.868 0.052 0.000 0.864 621 T HN 0.629 nan 8.240 nan 0.000 0.481 622 S N 1.664 117.416 115.700 0.087 0.000 2.561 622 S HA 0.008 4.145 4.470 -0.555 0.000 0.225 622 S C 2.089 176.733 174.600 0.074 0.000 0.977 622 S CA 0.579 58.813 58.200 0.056 0.000 0.926 622 S CB -0.704 62.523 63.200 0.045 0.000 0.769 622 S HN 0.761 nan 8.310 nan 0.000 0.533 623 S N 1.991 117.772 115.700 0.134 0.000 2.515 623 S HA 0.151 4.288 4.470 -0.555 0.000 0.231 623 S C 1.022 175.697 174.600 0.125 0.000 0.987 623 S CA 0.326 58.615 58.200 0.148 0.000 0.936 623 S CB -1.050 62.280 63.200 0.216 0.000 0.766 623 S HN 0.637 nan 8.310 nan 0.000 0.528 624 L N 0.619 121.872 121.223 0.051 0.000 3.717 624 L HA -0.181 3.825 4.340 -0.555 0.000 0.414 624 L C 1.659 178.510 176.870 -0.032 0.000 1.228 624 L CA 0.768 55.575 54.840 -0.054 0.000 0.918 624 L CB -2.538 39.508 42.059 -0.020 0.000 1.865 624 L HN 0.753 nan 8.230 nan 0.000 0.922 625 W N 0.162 121.478 121.300 0.026 0.000 2.363 625 W HA -0.138 4.189 4.660 -0.556 0.000 0.296 625 W C 1.736 178.279 176.519 0.040 0.000 1.212 625 W CA 1.276 58.639 57.345 0.030 0.000 1.260 625 W CB -0.758 28.712 29.460 0.017 0.000 1.131 625 W HN 0.247 nan 8.180 nan 0.000 0.530 626 K N 1.049 120.859 120.400 -0.983 0.000 2.074 626 K HA -0.207 3.780 4.320 -0.555 0.000 0.209 626 K C 1.439 177.883 176.600 -0.260 0.000 1.048 626 K CA 2.566 58.384 56.287 -0.782 0.000 0.926 626 K CB -0.371 31.557 32.500 -0.953 0.000 0.713 626 K HN 0.145 nan 8.250 nan 0.000 0.444 627 D N 0.150 120.429 120.400 -0.201 0.000 2.194 627 D HA -0.088 4.219 4.640 -0.555 0.000 0.204 627 D C 2.011 178.317 176.300 0.009 0.000 0.964 627 D CA 0.764 54.715 54.000 -0.082 0.000 0.846 627 D CB 0.095 40.852 40.800 -0.073 0.000 0.962 627 D HN 0.207 nan 8.370 nan 0.000 0.490 628 Q N 0.541 120.373 119.800 0.053 0.000 2.020 628 Q HA -0.058 3.949 4.340 -0.555 0.000 0.198 628 Q C 2.385 178.486 176.000 0.168 0.000 0.974 628 Q CA 1.217 57.093 55.803 0.121 0.000 0.829 628 Q CB -0.246 28.585 28.738 0.155 0.000 0.894 628 Q HN 0.268 nan 8.270 nan 0.000 0.433 629 A N 1.459 124.400 122.820 0.201 0.000 1.884 629 A HA -0.248 3.739 4.320 -0.555 0.000 0.219 629 A C 2.138 179.843 177.584 0.203 0.000 1.197 629 A CA 1.700 53.885 52.037 0.247 0.000 0.637 629 A CB -0.983 18.189 19.000 0.286 0.000 0.827 629 A HN 0.356 nan 8.150 nan 0.000 0.450 630 L N -0.069 121.226 121.223 0.120 0.000 2.021 630 L HA -0.184 3.823 4.340 -0.555 0.000 0.215 630 L C 2.432 179.358 176.870 0.093 0.000 1.074 630 L CA 2.281 57.172 54.840 0.085 0.000 0.760 630 L CB -0.514 41.551 42.059 0.010 0.000 0.889 630 L HN 0.188 nan 8.230 nan 0.000 0.433 631 V N -0.360 119.610 119.914 0.093 0.000 2.407 631 V HA -0.223 3.564 4.120 -0.555 0.000 0.248 631 V C 2.596 178.761 176.094 0.118 0.000 1.055 631 V CA 1.802 64.157 62.300 0.092 0.000 1.049 631 V CB -0.704 31.173 31.823 0.091 0.000 0.662 631 V HN 0.476 nan 8.190 nan 0.000 0.455 632 E N -0.044 120.268 120.200 0.186 0.000 2.107 632 E HA -0.084 3.933 4.350 -0.555 0.000 0.191 632 E C 2.185 178.896 176.600 0.184 0.000 0.982 632 E CA 1.040 57.595 56.400 0.257 0.000 0.809 632 E CB -0.256 29.671 29.700 0.379 0.000 0.756 632 E HN 0.564 nan 8.360 nan 0.000 0.459 633 I N 1.803 122.510 120.570 0.228 0.000 2.264 633 I HA -0.278 3.559 4.170 -0.555 0.000 0.248 633 I C 2.028 178.219 176.117 0.123 0.000 1.111 633 I CA 0.985 62.439 61.300 0.257 0.000 1.382 633 I CB -0.288 37.912 38.000 0.333 0.000 1.060 633 I HN 0.074 nan 8.210 nan 0.000 0.418 634 N N 0.590 119.333 118.700 0.073 0.000 2.354 634 N HA 0.013 4.420 4.740 -0.555 0.000 0.179 634 N C 1.956 177.451 175.510 -0.025 0.000 1.021 634 N CA 0.941 53.999 53.050 0.012 0.000 0.887 634 N CB 0.207 38.699 38.487 0.007 0.000 0.974 634 N HN 0.364 nan 8.380 nan 0.000 0.437 635 I N 1.275 121.810 120.570 -0.057 0.000 2.315 635 I HA -0.209 3.628 4.170 -0.555 0.000 0.248 635 I C 2.414 178.388 176.117 -0.239 0.000 1.117 635 I CA 0.663 61.865 61.300 -0.163 0.000 1.404 635 I CB -0.142 37.699 38.000 -0.265 0.000 1.071 635 I HN 0.043 nan 8.210 nan 0.000 0.419 636 A N 0.383 123.025 122.820 -0.297 0.000 1.855 636 A HA -0.147 3.840 4.320 -0.555 0.000 0.215 636 A C 2.421 179.994 177.584 -0.019 0.000 1.191 636 A CA 1.631 53.490 52.037 -0.295 0.000 0.613 636 A CB -1.001 17.621 19.000 -0.630 0.000 0.829 636 A HN 0.196 nan 8.150 nan 0.000 0.442 637 V N 0.251 120.180 119.914 0.026 0.000 2.231 637 V HA -0.327 3.459 4.120 -0.555 0.000 0.248 637 V C 2.620 178.743 176.094 0.047 0.000 1.054 637 V CA 2.299 64.635 62.300 0.060 0.000 1.015 637 V CB -0.895 30.871 31.823 -0.095 0.000 0.638 637 V HN 0.585 nan 8.190 nan 0.000 0.444 638 L N -1.368 119.841 121.223 -0.024 0.000 2.042 638 L HA -0.247 3.760 4.340 -0.555 0.000 0.210 638 L C 2.486 179.404 176.870 0.079 0.000 1.076 638 L CA 2.238 57.075 54.840 -0.005 0.000 0.749 638 L CB -0.687 41.363 42.059 -0.015 0.000 0.893 638 L HN 0.498 nan 8.230 nan 0.000 0.432 639 Y N 0.023 120.288 120.300 -0.059 0.000 2.220 639 Y HA -0.202 4.016 4.550 -0.555 0.000 0.291 639 Y C 2.712 178.608 175.900 -0.008 0.000 1.129 639 Y CA 1.567 59.622 58.100 -0.075 0.000 1.161 639 Y CB -0.206 38.142 38.460 -0.188 0.000 0.997 639 Y HN 0.033 nan 8.280 nan 0.000 0.522 640 S N 0.306 115.993 115.700 -0.022 0.000 2.356 640 S HA -0.160 3.977 4.470 -0.555 0.000 0.223 640 S C 1.743 176.325 174.600 -0.031 0.000 1.032 640 S CA 1.611 59.778 58.200 -0.055 0.000 1.005 640 S CB -0.678 62.602 63.200 0.134 0.000 0.867 640 S HN 0.454 nan 8.310 nan 0.000 0.449 641 F N 1.860 121.754 119.950 -0.094 0.000 2.102 641 F HA -0.096 4.097 4.527 -0.556 0.000 0.298 641 F C 2.672 178.412 175.800 -0.100 0.000 1.105 641 F CA 1.130 59.093 58.000 -0.062 0.000 1.239 641 F CB -0.808 38.181 39.000 -0.019 0.000 0.991 641 F HN 0.201 nan 8.300 nan 0.000 0.474 642 Q N -0.611 119.230 119.800 0.067 0.000 2.084 642 Q HA -0.167 3.840 4.340 -0.555 0.000 0.202 642 Q C 2.324 178.249 176.000 -0.123 0.000 0.978 642 Q CA 1.911 57.695 55.803 -0.031 0.000 0.844 642 Q CB -0.338 28.379 28.738 -0.035 0.000 0.898 642 Q HN 0.264 nan 8.270 nan 0.000 0.426 643 S N 0.707 116.256 115.700 -0.251 0.000 2.406 643 S HA -0.087 4.050 4.470 -0.555 0.000 0.228 643 S C 0.886 175.372 174.600 -0.189 0.000 1.020 643 S CA 0.956 58.980 58.200 -0.294 0.000 0.965 643 S CB 0.016 62.882 63.200 -0.557 0.000 0.798 643 S HN 0.310 nan 8.310 nan 0.000 0.488 644 D N 0.754 121.050 120.400 -0.174 0.000 2.340 644 D HA 0.148 4.455 4.640 -0.555 0.000 0.220 644 D C 0.076 176.309 176.300 -0.111 0.000 1.039 644 D CA 0.186 54.100 54.000 -0.144 0.000 0.866 644 D CB -0.054 40.637 40.800 -0.182 0.000 0.913 644 D HN 0.223 nan 8.370 nan 0.000 0.523 645 K N -0.719 119.627 120.400 -0.091 0.000 3.125 645 K HA -0.133 3.854 4.320 -0.555 0.000 0.268 645 K C -0.897 175.673 176.600 -0.049 0.000 1.078 645 K CA 0.121 56.370 56.287 -0.064 0.000 0.775 645 K CB -1.574 30.889 32.500 -0.062 0.000 1.253 645 K HN 0.001 nan 8.250 nan 0.000 0.486 646 V N 1.245 121.142 119.914 -0.029 0.000 2.398 646 V HA 0.161 3.948 4.120 -0.555 0.000 0.286 646 V C 0.829 177.009 176.094 0.144 0.000 1.026 646 V CA -0.724 61.593 62.300 0.029 0.000 0.868 646 V CB 1.801 33.570 31.823 -0.089 0.000 0.982 646 V HN 0.271 nan 8.190 nan 0.000 0.443 647 T N 6.532 121.129 114.554 0.072 0.000 2.891 647 T HA 0.300 4.317 4.350 -0.555 0.000 0.296 647 T C -0.247 174.546 174.700 0.155 0.000 1.025 647 T CA 1.026 63.110 62.100 -0.028 0.000 1.149 647 T CB -0.060 68.655 68.868 -0.255 0.000 1.007 647 T HN 0.580 nan 8.240 nan 0.000 0.528 648 I N 2.722 123.324 120.570 0.053 0.000 2.908 648 I HA 0.633 4.470 4.170 -0.555 0.000 0.300 648 I C -1.498 174.647 176.117 0.048 0.000 1.385 648 I CA -0.922 60.429 61.300 0.085 0.000 1.004 648 I CB 1.931 39.894 38.000 -0.062 0.000 1.309 648 I HN 0.439 nan 8.210 nan 0.000 0.449 649 V N 5.452 125.445 119.914 0.132 0.000 2.656 649 V HA 0.510 4.297 4.120 -0.555 0.000 0.307 649 V C -1.110 175.032 176.094 0.079 0.000 1.051 649 V CA -0.276 62.099 62.300 0.123 0.000 0.893 649 V CB 2.158 34.136 31.823 0.260 0.000 0.999 649 V HN 0.889 nan 8.190 nan 0.000 0.426 650 D N 3.882 124.309 120.400 0.044 0.000 2.354 650 D HA 0.180 4.487 4.640 -0.555 0.000 0.247 650 D C 1.233 177.532 176.300 -0.003 0.000 1.138 650 D CA 0.069 54.080 54.000 0.019 0.000 0.958 650 D CB 0.493 41.281 40.800 -0.020 0.000 1.144 650 D HN 0.734 nan 8.370 nan 0.000 0.458 651 H N -0.017 118.992 119.070 -0.102 0.000 2.491 651 H HA -0.115 4.107 4.556 -0.555 0.000 0.290 651 H C 0.906 176.131 175.328 -0.172 0.000 1.050 651 H CA 1.110 57.061 56.048 -0.162 0.000 1.309 651 H CB -0.470 29.146 29.762 -0.244 0.000 1.392 651 H HN 0.521 nan 8.280 nan 0.000 0.554 652 H N 0.909 119.778 119.070 -0.334 0.000 2.299 652 H HA -0.087 4.136 4.556 -0.555 0.000 0.302 652 H C 2.498 177.804 175.328 -0.036 0.000 1.078 652 H CA 1.517 57.463 56.048 -0.169 0.000 1.323 652 H CB -0.198 29.436 29.762 -0.214 0.000 1.381 652 H HN 0.414 nan 8.280 nan 0.000 0.498 653 S N 0.692 116.447 115.700 0.092 0.000 2.368 653 S HA -0.138 3.999 4.470 -0.555 0.000 0.225 653 S C 2.450 177.117 174.600 0.112 0.000 1.030 653 S CA 1.270 59.523 58.200 0.089 0.000 0.999 653 S CB -0.337 62.904 63.200 0.069 0.000 0.844 653 S HN 0.457 nan 8.310 nan 0.000 0.459 654 A N 1.083 123.969 122.820 0.110 0.000 1.883 654 A HA -0.114 3.873 4.320 -0.555 0.000 0.217 654 A C 2.559 180.238 177.584 0.157 0.000 1.186 654 A CA 2.680 54.801 52.037 0.141 0.000 0.624 654 A CB -1.829 17.245 19.000 0.122 0.000 0.822 654 A HN 0.826 nan 8.150 nan 0.000 0.444 655 T N -2.304 112.328 114.554 0.129 0.000 2.821 655 T HA -0.125 3.892 4.350 -0.555 0.000 0.267 655 T C 1.753 176.580 174.700 0.212 0.000 1.046 655 T CA 1.421 63.618 62.100 0.163 0.000 1.139 655 T CB -0.333 68.600 68.868 0.107 0.000 0.871 655 T HN 0.601 nan 8.240 nan 0.000 0.454 656 E N 1.473 121.773 120.200 0.167 0.000 2.110 656 E HA -0.186 3.830 4.350 -0.555 0.000 0.193 656 E C 2.449 179.139 176.600 0.151 0.000 0.988 656 E CA 1.455 57.943 56.400 0.147 0.000 0.804 656 E CB -0.229 29.538 29.700 0.112 0.000 0.745 656 E HN 0.712 nan 8.360 nan 0.000 0.458 657 S N 0.014 115.813 115.700 0.163 0.000 2.368 657 S HA -0.195 3.941 4.470 -0.555 0.000 0.225 657 S C 1.937 176.660 174.600 0.206 0.000 1.030 657 S CA 1.060 59.358 58.200 0.163 0.000 0.999 657 S CB -0.690 62.609 63.200 0.166 0.000 0.844 657 S HN 0.421 nan 8.310 nan 0.000 0.459 658 F N 2.175 122.195 119.950 0.116 0.000 2.146 658 F HA 0.063 4.257 4.527 -0.555 0.000 0.298 658 F C 1.989 177.889 175.800 0.167 0.000 1.096 658 F CA 0.977 59.065 58.000 0.148 0.000 1.275 658 F CB -0.275 38.793 39.000 0.114 0.000 1.008 658 F HN 0.141 nan 8.300 nan 0.000 0.480 659 I N 0.728 121.398 120.570 0.168 0.000 2.127 659 I HA -0.314 3.522 4.170 -0.555 0.000 0.241 659 I C 2.426 178.539 176.117 -0.006 0.000 1.075 659 I CA 1.533 62.872 61.300 0.065 0.000 1.334 659 I CB -1.446 36.632 38.000 0.130 0.000 1.040 659 I HN 0.169 nan 8.210 nan 0.000 0.405 660 K N -0.047 120.377 120.400 0.039 0.000 2.074 660 K HA -0.294 3.693 4.320 -0.555 0.000 0.209 660 K C 2.343 178.950 176.600 0.010 0.000 1.048 660 K CA 1.961 58.266 56.287 0.030 0.000 0.926 660 K CB -0.269 32.265 32.500 0.057 0.000 0.713 660 K HN 0.347 nan 8.250 nan 0.000 0.444 661 H N -0.092 118.915 119.070 -0.105 0.000 2.321 661 H HA -0.050 4.173 4.556 -0.555 0.000 0.300 661 H C 1.963 177.160 175.328 -0.218 0.000 1.087 661 H CA 2.240 58.197 56.048 -0.152 0.000 1.319 661 H CB -0.035 29.624 29.762 -0.172 0.000 1.379 661 H HN 0.146 nan 8.280 nan 0.000 0.501 662 M N 0.146 119.474 119.600 -0.453 0.000 2.082 662 M HA -0.207 3.940 4.480 -0.555 0.000 0.258 662 M C 2.177 178.445 176.300 -0.052 0.000 1.069 662 M CA 2.232 57.334 55.300 -0.329 0.000 1.102 662 M CB -0.178 32.279 32.600 -0.237 0.000 1.336 662 M HN 0.478 nan 8.290 nan 0.000 0.404 663 E N -0.061 120.104 120.200 -0.059 0.000 2.058 663 E HA -0.201 3.816 4.350 -0.555 0.000 0.194 663 E C 1.729 178.323 176.600 -0.010 0.000 0.997 663 E CA 1.245 57.640 56.400 -0.009 0.000 0.801 663 E CB -0.259 29.425 29.700 -0.026 0.000 0.746 663 E HN 0.482 nan 8.360 nan 0.000 0.450 664 N N 0.990 119.656 118.700 -0.057 0.000 2.036 664 N HA -0.189 4.218 4.740 -0.555 0.000 0.195 664 N C 1.691 177.144 175.510 -0.094 0.000 1.037 664 N CA 1.129 54.146 53.050 -0.055 0.000 0.855 664 N CB -0.295 38.175 38.487 -0.029 0.000 1.033 664 N HN 0.180 nan 8.380 nan 0.000 0.423 665 E N 0.123 120.185 120.200 -0.231 0.000 2.077 665 E HA -0.146 3.871 4.350 -0.555 0.000 0.193 665 E C 2.076 178.550 176.600 -0.210 0.000 0.989 665 E CA 0.791 57.018 56.400 -0.289 0.000 0.800 665 E CB -0.524 28.863 29.700 -0.522 0.000 0.746 665 E HN 0.508 nan 8.360 nan 0.000 0.452 666 Y N 1.170 121.380 120.300 -0.150 0.000 2.165 666 Y HA -0.228 3.989 4.550 -0.555 0.000 0.286 666 Y C 2.763 178.620 175.900 -0.071 0.000 1.155 666 Y CA 2.022 60.071 58.100 -0.085 0.000 1.164 666 Y CB -0.238 38.181 38.460 -0.067 0.000 0.978 666 Y HN 0.014 nan 8.280 nan 0.000 0.513 667 R N 0.134 120.675 120.500 0.069 0.000 2.070 667 R HA -0.186 3.821 4.340 -0.555 0.000 0.233 667 R C 2.321 178.613 176.300 -0.014 0.000 1.137 667 R CA 2.109 58.222 56.100 0.021 0.000 0.945 667 R CB -0.886 29.420 30.300 0.010 0.000 0.845 667 R HN 0.552 nan 8.270 nan 0.000 0.430 668 C N -1.405 117.877 119.300 -0.030 0.000 2.634 668 C HA 0.386 4.513 4.460 -0.555 0.000 0.268 668 C C 2.244 177.205 174.990 -0.049 0.000 1.322 668 C CA -0.107 58.894 59.018 -0.029 0.000 1.737 668 C CB -0.370 27.367 27.740 -0.006 0.000 1.976 668 C HN 0.555 nan 8.230 nan 0.000 0.547 669 R N -0.200 120.247 120.500 -0.089 0.000 2.513 669 R HA 0.321 4.328 4.340 -0.555 0.000 0.245 669 R C 1.503 177.722 176.300 -0.135 0.000 0.908 669 R CA 0.896 56.930 56.100 -0.111 0.000 1.023 669 R CB 0.493 30.703 30.300 -0.149 0.000 1.338 669 R HN 0.603 nan 8.270 nan 0.000 0.575 670 G N -0.012 108.699 108.800 -0.149 0.000 2.141 670 G HA2 -0.146 3.481 3.960 -0.555 0.000 0.242 670 G HA3 -0.146 3.481 3.960 -0.555 0.000 0.242 670 G C 0.140 174.868 174.900 -0.287 0.000 0.982 670 G CA 0.086 45.100 45.100 -0.143 0.000 0.662 670 G HN 0.807 nan 8.290 nan 0.000 0.527 671 G N -2.357 106.088 108.800 -0.591 0.000 2.327 671 G HA2 0.546 4.173 3.960 -0.555 0.000 0.291 671 G HA3 0.546 4.173 3.960 -0.555 0.000 0.291 671 G C -0.947 173.497 174.900 -0.760 0.000 1.290 671 G CA 0.467 44.920 45.100 -1.078 0.000 0.857 671 G HN 1.891 nan 8.290 nan 0.000 0.520 672 C N 1.921 120.909 119.300 -0.521 0.000 3.029 672 C HA 0.622 4.749 4.460 -0.555 0.000 0.396 672 C C -2.663 172.212 174.990 -0.192 0.000 1.072 672 C CA -0.935 57.913 59.018 -0.285 0.000 1.269 672 C CB 0.926 28.511 27.740 -0.259 0.000 1.684 672 C HN 0.697 nan 8.230 nan 0.000 0.510 673 P HA 0.463 nan 4.420 nan 0.000 0.276 673 P C -0.692 176.494 177.300 -0.189 0.000 1.235 673 P CA 0.473 63.157 63.100 -0.694 0.000 0.772 673 P CB 1.281 32.404 31.700 -0.962 0.000 0.871 674 A N 2.339 125.125 122.820 -0.057 0.000 2.488 674 A HA 0.427 4.414 4.320 -0.555 0.000 0.298 674 A C -1.226 176.425 177.584 0.113 0.000 1.044 674 A CA -0.530 51.584 52.037 0.129 0.000 0.693 674 A CB 1.254 20.479 19.000 0.376 0.000 1.272 674 A HN 0.439 nan 8.150 nan 0.000 0.402 675 D N 1.960 122.414 120.400 0.090 0.000 2.443 675 D HA 0.163 4.470 4.640 -0.555 0.000 0.221 675 D C 0.767 177.204 176.300 0.229 0.000 1.097 675 D CA -0.506 53.578 54.000 0.140 0.000 0.865 675 D CB 0.330 41.166 40.800 0.060 0.000 1.034 675 D HN 0.591 nan 8.370 nan 0.000 0.511 676 W N 4.008 125.353 121.300 0.075 0.000 2.325 676 W HA -0.238 4.089 4.660 -0.555 0.000 0.299 676 W C 1.514 178.073 176.519 0.066 0.000 1.215 676 W CA 1.045 58.422 57.345 0.054 0.000 1.244 676 W CB 0.132 29.603 29.460 0.019 0.000 1.140 676 W HN 0.299 nan 8.180 nan 0.000 0.523 677 V N -0.453 119.759 119.914 0.497 0.000 2.469 677 V HA -0.306 3.481 4.120 -0.555 0.000 0.251 677 V C 1.486 177.706 176.094 0.210 0.000 1.064 677 V CA 2.033 64.576 62.300 0.406 0.000 1.066 677 V CB -0.862 31.199 31.823 0.398 0.000 0.667 677 V HN 0.308 nan 8.190 nan 0.000 0.461 678 W N -1.524 119.770 121.300 -0.009 0.000 2.762 678 W HA 0.249 4.575 4.660 -0.557 0.000 0.265 678 W C 2.117 178.540 176.519 -0.160 0.000 1.263 678 W CA -0.035 57.274 57.345 -0.059 0.000 1.411 678 W CB 0.058 29.505 29.460 -0.022 0.000 1.065 678 W HN 0.075 nan 8.180 nan 0.000 0.609 679 I N -0.236 120.310 120.570 -0.041 0.000 2.406 679 I HA -0.050 3.787 4.170 -0.555 0.000 0.249 679 I C 0.599 176.526 176.117 -0.317 0.000 1.122 679 I CA 0.753 61.904 61.300 -0.248 0.000 1.431 679 I CB -1.395 36.369 38.000 -0.392 0.000 1.087 679 I HN -0.433 nan 8.210 nan 0.000 0.424 680 V N 4.242 123.881 119.914 -0.458 0.000 2.479 680 V HA 0.070 3.857 4.120 -0.555 0.000 0.281 680 V C -1.882 174.033 176.094 -0.298 0.000 1.031 680 V CA -0.998 61.010 62.300 -0.486 0.000 1.038 680 V CB -0.007 31.258 31.823 -0.930 0.000 0.981 680 V HN 0.117 nan 8.190 nan 0.000 0.478 681 P HA 0.126 nan 4.420 nan 0.000 0.269 681 P C -1.863 175.301 177.300 -0.226 0.000 1.217 681 P CA -1.105 61.862 63.100 -0.221 0.000 0.783 681 P CB 0.059 31.619 31.700 -0.233 0.000 0.898 682 P HA 0.016 nan 4.420 nan 0.000 0.245 682 P C 0.017 177.201 177.300 -0.194 0.000 1.212 682 P CA 1.083 64.065 63.100 -0.197 0.000 0.774 682 P CB 0.035 31.615 31.700 -0.200 0.000 0.999 683 M N -4.249 115.191 119.600 -0.266 0.000 2.572 683 M HA 0.561 4.708 4.480 -0.555 0.000 0.299 683 M C -0.197 175.969 176.300 -0.223 0.000 1.205 683 M CA -0.604 54.552 55.300 -0.241 0.000 0.876 683 M CB 2.101 34.541 32.600 -0.267 0.000 1.728 683 M HN -0.355 nan 8.290 nan 0.000 0.458 684 S N 0.749 116.382 115.700 -0.113 0.000 3.533 684 S HA -0.186 3.951 4.470 -0.555 0.000 0.347 684 S C 1.133 175.696 174.600 -0.063 0.000 1.101 684 S CA 0.818 58.994 58.200 -0.041 0.000 1.009 684 S CB -2.074 61.181 63.200 0.091 0.000 0.916 684 S HN 1.232 nan 8.310 nan 0.000 0.496 685 G N 2.310 111.045 108.800 -0.110 0.000 2.681 685 G HA2 -0.365 3.261 3.960 -0.555 0.000 0.220 685 G HA3 -0.365 3.261 3.960 -0.555 0.000 0.220 685 G C 1.467 176.237 174.900 -0.218 0.000 1.210 685 G CA 1.722 46.766 45.100 -0.094 0.000 0.783 685 G HN 1.325 nan 8.290 nan 0.000 0.609 686 S N 0.635 115.950 115.700 -0.642 0.000 2.522 686 S HA 0.053 4.190 4.470 -0.555 0.000 0.227 686 S C 2.107 176.675 174.600 -0.053 0.000 0.986 686 S CA 0.910 58.580 58.200 -0.884 0.000 0.929 686 S CB -0.334 62.117 63.200 -1.249 0.000 0.769 686 S HN 0.809 nan 8.310 nan 0.000 0.529 687 I N 0.924 121.498 120.570 0.006 0.000 3.812 687 I HA 0.246 4.083 4.170 -0.555 0.000 0.320 687 I C 0.281 176.532 176.117 0.223 0.000 1.276 687 I CA -0.267 61.116 61.300 0.139 0.000 1.164 687 I CB -0.560 37.517 38.000 0.129 0.000 1.009 687 I HN 0.210 nan 8.210 nan 0.000 0.431 688 T N -1.875 112.802 114.554 0.204 0.000 2.895 688 T HA 0.488 4.505 4.350 -0.555 0.000 0.283 688 T C -1.746 173.131 174.700 0.296 0.000 1.014 688 T CA -1.923 60.309 62.100 0.220 0.000 1.037 688 T CB 1.778 70.721 68.868 0.126 0.000 1.006 688 T HN -0.101 nan 8.240 nan 0.000 0.468 689 P HA -0.026 nan 4.420 nan 0.000 0.225 689 P C 1.760 179.264 177.300 0.340 0.000 1.156 689 P CA 0.621 63.915 63.100 0.322 0.000 0.787 689 P CB -0.314 31.518 31.700 0.219 0.000 0.802 690 V N -3.880 116.179 119.914 0.242 0.000 2.759 690 V HA -0.164 3.623 4.120 -0.555 0.000 0.256 690 V C 2.315 178.486 176.094 0.128 0.000 1.080 690 V CA 1.033 63.438 62.300 0.175 0.000 1.101 690 V CB -2.183 29.667 31.823 0.045 0.000 0.698 690 V HN -0.115 nan 8.190 nan 0.000 0.477 691 F N 1.709 121.641 119.950 -0.029 0.000 2.171 691 F HA -0.142 4.051 4.527 -0.555 0.000 0.300 691 F C 2.429 178.344 175.800 0.191 0.000 1.090 691 F CA 2.108 60.092 58.000 -0.027 0.000 1.293 691 F CB -0.277 38.598 39.000 -0.208 0.000 1.013 691 F HN 0.258 nan 8.300 nan 0.000 0.486 692 H N -0.956 118.431 119.070 0.528 0.000 2.539 692 H HA 0.100 4.323 4.556 -0.555 0.000 0.267 692 H C 0.263 175.842 175.328 0.418 0.000 0.982 692 H CA 0.293 56.616 56.048 0.458 0.000 1.146 692 H CB -0.097 29.915 29.762 0.416 0.000 1.382 692 H HN 0.264 nan 8.280 nan 0.000 0.577 693 Q N 1.907 121.985 119.800 0.463 0.000 2.347 693 Q HA 0.154 4.161 4.340 -0.555 0.000 0.262 693 Q C -0.680 175.564 176.000 0.406 0.000 0.980 693 Q CA -0.487 55.543 55.803 0.378 0.000 0.867 693 Q CB 0.829 29.754 28.738 0.311 0.000 1.242 693 Q HN 0.207 nan 8.270 nan 0.000 0.453 694 E N 3.896 124.281 120.200 0.308 0.000 2.414 694 E HA 0.173 4.190 4.350 -0.555 0.000 0.263 694 E C -0.477 176.267 176.600 0.240 0.000 1.000 694 E CA 0.505 57.043 56.400 0.230 0.000 0.914 694 E CB 0.676 30.485 29.700 0.183 0.000 0.948 694 E HN 0.596 nan 8.360 nan 0.000 0.444 695 M N 2.629 122.381 119.600 0.254 0.000 2.501 695 M HA 0.401 4.548 4.480 -0.555 0.000 0.293 695 M C -1.047 175.385 176.300 0.221 0.000 1.192 695 M CA -0.698 54.769 55.300 0.278 0.000 0.886 695 M CB 1.795 34.607 32.600 0.354 0.000 1.710 695 M HN 0.231 nan 8.290 nan 0.000 0.457 696 L N 2.118 123.487 121.223 0.243 0.000 2.298 696 L HA 0.469 4.476 4.340 -0.555 0.000 0.284 696 L C -0.471 176.488 176.870 0.149 0.000 1.013 696 L CA -0.718 54.269 54.840 0.245 0.000 0.824 696 L CB 1.315 43.598 42.059 0.373 0.000 1.221 696 L HN 0.615 nan 8.230 nan 0.000 0.418 697 N N 3.703 122.477 118.700 0.123 0.000 2.419 697 N HA 0.394 4.801 4.740 -0.555 0.000 0.264 697 N C -1.373 174.205 175.510 0.113 0.000 1.031 697 N CA -0.097 52.961 53.050 0.014 0.000 0.951 697 N CB 0.504 39.024 38.487 0.055 0.000 1.101 697 N HN 0.389 nan 8.380 nan 0.000 0.488 698 Y N 0.154 120.487 120.300 0.055 0.000 2.625 698 Y HA 0.500 4.718 4.550 -0.555 0.000 0.338 698 Y C -0.313 175.604 175.900 0.028 0.000 1.123 698 Y CA -1.399 56.729 58.100 0.047 0.000 1.046 698 Y CB 0.947 39.450 38.460 0.071 0.000 1.299 698 Y HN 0.286 nan 8.280 nan 0.000 0.464 699 R N 2.517 123.131 120.500 0.191 0.000 2.202 699 R HA 0.619 4.626 4.340 -0.555 0.000 0.334 699 R C -1.604 174.777 176.300 0.135 0.000 1.036 699 R CA -0.284 55.874 56.100 0.097 0.000 0.878 699 R CB 0.329 30.667 30.300 0.063 0.000 1.067 699 R HN 0.866 nan 8.270 nan 0.000 0.457 700 L N 3.218 124.492 121.223 0.086 0.000 2.334 700 L HA 0.530 4.537 4.340 -0.555 0.000 0.272 700 L C 0.262 177.148 176.870 0.026 0.000 1.020 700 L CA -1.019 53.869 54.840 0.079 0.000 0.812 700 L CB 2.134 44.240 42.059 0.080 0.000 1.264 700 L HN 0.729 nan 8.230 nan 0.000 0.439 701 T N -1.194 113.382 114.554 0.036 0.000 2.918 701 T HA 0.577 4.594 4.350 -0.555 0.000 0.286 701 T C -2.643 172.091 174.700 0.057 0.000 1.026 701 T CA -2.242 59.868 62.100 0.015 0.000 1.031 701 T CB 1.606 70.486 68.868 0.021 0.000 1.046 701 T HN 0.199 nan 8.240 nan 0.000 0.479 702 P HA 0.305 nan 4.420 nan 0.000 0.268 702 P C -0.537 176.667 177.300 -0.161 0.000 1.208 702 P CA -0.164 62.877 63.100 -0.098 0.000 0.777 702 P CB 0.473 32.089 31.700 -0.140 0.000 0.875 703 S N 0.453 116.011 115.700 -0.236 0.000 2.570 703 S HA 0.659 4.795 4.470 -0.555 0.000 0.270 703 S C -1.258 173.118 174.600 -0.373 0.000 1.149 703 S CA -0.798 57.252 58.200 -0.251 0.000 0.837 703 S CB 0.633 63.766 63.200 -0.112 0.000 1.124 703 S HN 0.058 nan 8.310 nan 0.000 0.465 704 F N 1.586 121.462 119.950 -0.124 0.000 2.404 704 F HA 0.646 4.839 4.527 -0.556 0.000 0.345 704 F C 0.946 176.638 175.800 -0.180 0.000 1.110 704 F CA -0.131 57.786 58.000 -0.138 0.000 1.130 704 F CB 1.160 40.045 39.000 -0.192 0.000 1.129 704 F HN 0.525 nan 8.300 nan 0.000 0.500 705 E N 1.872 122.097 120.200 0.041 0.000 2.343 705 E HA 0.274 4.291 4.350 -0.555 0.000 0.270 705 E C -1.241 175.316 176.600 -0.072 0.000 0.895 705 E CA -0.902 55.461 56.400 -0.062 0.000 0.767 705 E CB 1.981 31.680 29.700 -0.002 0.000 1.248 705 E HN 0.353 nan 8.360 nan 0.000 0.440 706 Y N 1.071 121.382 120.300 0.019 0.000 2.299 706 Y HA 0.177 4.393 4.550 -0.556 0.000 0.335 706 Y C 1.057 176.946 175.900 -0.018 0.000 1.287 706 Y CA 0.052 58.150 58.100 -0.003 0.000 1.424 706 Y CB 0.724 39.171 38.460 -0.022 0.000 1.326 706 Y HN 0.296 nan 8.280 nan 0.000 0.567 707 Q N 0.415 120.296 119.800 0.136 0.000 2.462 707 Q HA 0.600 4.607 4.340 -0.555 0.000 0.285 707 Q C -3.082 172.876 176.000 -0.070 0.000 1.035 707 Q CA -2.437 53.378 55.803 0.020 0.000 0.799 707 Q CB 1.572 30.311 28.738 0.001 0.000 1.452 707 Q HN 0.278 nan 8.270 nan 0.000 0.404 708 P HA 0.087 nan 4.420 nan 0.000 0.265 708 P C -0.913 176.171 177.300 -0.361 0.000 1.193 708 P CA 0.063 63.038 63.100 -0.208 0.000 0.765 708 P CB 0.315 31.907 31.700 -0.181 0.000 0.823 709 D N 4.178 124.256 120.400 -0.537 0.000 2.525 709 D HA -0.039 4.268 4.640 -0.555 0.000 0.235 709 D C -1.222 174.455 176.300 -1.040 0.000 1.137 709 D CA -0.739 52.664 54.000 -0.995 0.000 0.868 709 D CB 0.266 40.099 40.800 -1.611 0.000 1.180 709 D HN 0.272 nan 8.370 nan 0.000 0.465 710 P HA -0.043 nan 4.420 nan 0.000 0.231 710 P C 1.258 178.107 177.300 -0.751 0.000 1.168 710 P CA 0.604 63.178 63.100 -0.877 0.000 0.779 710 P CB -0.110 30.939 31.700 -1.085 0.000 0.844 711 W N 0.372 121.234 121.300 -0.730 0.000 2.525 711 W HA 0.083 4.407 4.660 -0.560 0.000 0.259 711 W C 1.121 177.649 176.519 0.015 0.000 1.253 711 W CA 0.343 57.551 57.345 -0.227 0.000 1.262 711 W CB -2.118 27.343 29.460 0.002 0.000 1.122 711 W HN -0.178 nan 8.180 nan 0.000 0.607 712 N N 0.193 118.785 118.700 -0.181 0.000 2.463 712 N HA -0.012 4.395 4.740 -0.555 0.000 0.181 712 N C 1.007 176.502 175.510 -0.025 0.000 1.078 712 N CA 1.589 54.607 53.050 -0.053 0.000 0.902 712 N CB 0.002 38.384 38.487 -0.175 0.000 0.970 712 N HN 0.270 nan 8.380 nan 0.000 0.451 713 T N -1.526 112.994 114.554 -0.057 0.000 3.057 713 T HA 0.003 4.020 4.350 -0.555 0.000 0.254 713 T C 0.131 174.847 174.700 0.027 0.000 0.965 713 T CA -0.279 61.800 62.100 -0.034 0.000 0.978 713 T CB 0.190 69.001 68.868 -0.094 0.000 1.169 713 T HN 0.161 nan 8.240 nan 0.000 0.489 714 H N 3.191 122.212 119.070 -0.082 0.000 3.064 714 H HA 0.218 4.442 4.556 -0.552 0.000 0.329 714 H C -0.073 175.207 175.328 -0.080 0.000 1.020 714 H CA -0.191 55.792 56.048 -0.109 0.000 1.402 714 H CB 0.385 30.055 29.762 -0.153 0.000 1.379 714 H HN 0.066 nan 8.280 nan 0.000 0.594 715 V N 3.653 123.217 119.914 -0.583 0.000 2.304 715 V HA 0.175 3.962 4.120 -0.555 0.000 0.262 715 V C -0.329 175.392 176.094 -0.622 0.000 1.061 715 V CA -1.139 60.920 62.300 -0.401 0.000 0.872 715 V CB -0.553 31.156 31.823 -0.190 0.000 1.077 715 V HN 0.654 nan 8.190 nan 0.000 0.480 716 W N 4.490 125.590 121.300 -0.333 0.000 2.607 716 W HA 0.262 4.583 4.660 -0.565 0.000 0.336 716 W C 1.493 177.949 176.519 -0.104 0.000 1.439 716 W CA -0.038 57.212 57.345 -0.159 0.000 1.346 716 W CB 0.406 29.877 29.460 0.017 0.000 1.425 716 W HN 0.596 nan 8.180 nan 0.000 0.565 717 K N 3.289 123.749 120.400 0.099 0.000 2.025 717 K HA 0.092 4.079 4.320 -0.555 0.000 0.207 717 K C 1.380 178.056 176.600 0.126 0.000 1.049 717 K CA 0.965 57.298 56.287 0.076 0.000 0.933 717 K CB -0.461 32.059 32.500 0.033 0.000 0.714 717 K HN 0.721 nan 8.250 nan 0.000 0.438 718 G N 0.000 108.916 108.800 0.193 0.000 5.446 718 G HA2 0.000 3.627 3.960 -0.555 0.000 0.244 718 G HA3 0.000 3.627 3.960 -0.555 0.000 0.244 718 G CA 0.000 45.184 45.100 0.140 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925