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 3nlk_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA 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 DPWNTHVW 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 0.000 176.249 176.300 -0.085 0.000 0.893 299 R CA 0.000 56.032 56.100 -0.113 0.000 0.921 299 R CB 0.000 30.116 30.300 -0.307 0.000 0.687 300 F N 3.223 123.229 119.950 0.093 0.000 2.467 300 F HA 0.439 3.691 4.527 -2.125 0.000 0.362 300 F C 0.053 175.914 175.800 0.101 0.000 1.090 300 F CA -0.021 58.046 58.000 0.111 0.000 1.202 300 F CB 0.626 39.657 39.000 0.053 0.000 1.113 300 F HN 0.020 nan 8.300 nan 0.000 0.541 301 L N 4.438 125.829 121.223 0.280 0.000 2.365 301 L HA 0.472 3.537 4.340 -2.125 0.000 0.273 301 L C -0.396 176.555 176.870 0.134 0.000 1.000 301 L CA -1.021 53.889 54.840 0.117 0.000 0.819 301 L CB 1.973 43.983 42.059 -0.082 0.000 1.284 301 L HN 0.520 nan 8.230 nan 0.000 0.418 302 K N 2.808 123.255 120.400 0.079 0.000 2.159 302 K HA 0.605 3.650 4.320 -2.125 0.000 0.266 302 K C -0.851 175.760 176.600 0.019 0.000 0.975 302 K CA -0.653 55.659 56.287 0.041 0.000 0.865 302 K CB 2.596 35.099 32.500 0.006 0.000 1.087 302 K HN 0.414 nan 8.250 nan 0.000 0.446 303 V N -0.473 119.422 119.914 -0.032 0.000 2.540 303 V HA 0.528 3.373 4.120 -2.125 0.000 0.302 303 V C -0.555 175.473 176.094 -0.110 0.000 1.035 303 V CA -1.015 61.260 62.300 -0.042 0.000 0.873 303 V CB 1.545 33.347 31.823 -0.034 0.000 0.992 303 V HN 0.734 nan 8.190 nan 0.000 0.428 304 K N 3.487 123.833 120.400 -0.090 0.000 2.207 304 K HA 0.437 3.482 4.320 -2.125 0.000 0.255 304 K C -0.623 175.889 176.600 -0.145 0.000 0.941 304 K CA -0.674 55.472 56.287 -0.235 0.000 0.825 304 K CB 1.575 33.767 32.500 -0.514 0.000 1.119 304 K HN 0.903 nan 8.250 nan 0.000 0.430 305 N N 3.913 122.524 118.700 -0.149 0.000 2.422 305 N HA 0.082 3.547 4.740 -2.125 0.000 0.266 305 N C -0.262 175.218 175.510 -0.051 0.000 1.007 305 N CA -0.261 52.799 53.050 0.015 0.000 0.941 305 N CB 0.504 39.016 38.487 0.041 0.000 1.115 305 N HN 0.668 nan 8.380 nan 0.000 0.492 306 W N 2.029 123.406 121.300 0.129 0.000 2.905 306 W HA 0.154 3.539 4.660 -2.125 0.000 0.251 306 W C 2.074 178.651 176.519 0.096 0.000 1.305 306 W CA -0.134 57.282 57.345 0.118 0.000 1.465 306 W CB 0.325 29.875 29.460 0.150 0.000 1.122 306 W HN 0.649 nan 8.180 nan 0.000 0.659 307 E N -0.062 120.286 120.200 0.248 0.000 2.086 307 E HA -0.132 2.943 4.350 -2.125 0.000 0.190 307 E C 1.911 178.531 176.600 0.034 0.000 0.975 307 E CA 1.783 58.221 56.400 0.063 0.000 0.813 307 E CB 0.091 29.747 29.700 -0.074 0.000 0.768 307 E HN 0.237 nan 8.360 nan 0.000 0.457 308 T N -2.766 111.806 114.554 0.030 0.000 3.022 308 T HA 0.079 3.154 4.350 -2.125 0.000 0.250 308 T C 0.457 175.134 174.700 -0.039 0.000 1.060 308 T CA 0.427 62.526 62.100 -0.003 0.000 1.013 308 T CB 0.301 69.170 68.868 0.001 0.000 0.982 308 T HN 0.013 nan 8.240 nan 0.000 0.508 309 D N 0.237 120.592 120.400 -0.076 0.000 3.079 309 D HA -0.122 3.243 4.640 -2.125 0.000 0.214 309 D C -0.202 176.012 176.300 -0.144 0.000 1.145 309 D CA 0.478 54.390 54.000 -0.147 0.000 0.958 309 D CB -1.923 38.809 40.800 -0.113 0.000 1.117 309 D HN 0.445 nan 8.370 nan 0.000 0.416 310 V N 1.005 120.852 119.914 -0.111 0.000 2.529 310 V HA 0.158 3.003 4.120 -2.125 0.000 0.292 310 V C 0.920 176.922 176.094 -0.154 0.000 1.028 310 V CA -0.105 62.128 62.300 -0.111 0.000 1.074 310 V CB 1.614 33.388 31.823 -0.081 0.000 0.958 310 V HN -0.052 nan 8.190 nan 0.000 0.481 311 V N 7.166 126.990 119.914 -0.151 0.000 2.417 311 V HA 0.499 3.344 4.120 -2.125 0.000 0.291 311 V C -0.070 175.930 176.094 -0.156 0.000 1.024 311 V CA -0.488 61.714 62.300 -0.163 0.000 0.861 311 V CB 1.478 33.213 31.823 -0.147 0.000 0.985 311 V HN 0.625 nan 8.190 nan 0.000 0.436 312 L N 3.398 124.489 121.223 -0.220 0.000 2.330 312 L HA 0.697 3.762 4.340 -2.125 0.000 0.271 312 L C 0.118 176.927 176.870 -0.100 0.000 1.013 312 L CA -0.448 54.236 54.840 -0.260 0.000 0.816 312 L CB 2.194 43.806 42.059 -0.745 0.000 1.287 312 L HN 0.512 nan 8.230 nan 0.000 0.435 313 T N 0.025 114.638 114.554 0.098 0.000 2.779 313 T HA 0.204 3.279 4.350 -2.125 0.000 0.280 313 T C -0.817 174.147 174.700 0.439 0.000 0.987 313 T CA -0.426 61.806 62.100 0.220 0.000 0.966 313 T CB 1.259 70.218 68.868 0.151 0.000 0.933 313 T HN 0.440 nan 8.240 nan 0.000 0.442 314 D N 2.401 123.066 120.400 0.442 0.000 2.329 314 D HA 0.214 3.579 4.640 -2.125 0.000 0.232 314 D C 0.864 177.354 176.300 0.317 0.000 1.088 314 D CA -0.324 53.925 54.000 0.415 0.000 0.835 314 D CB 1.483 42.552 40.800 0.448 0.000 1.078 314 D HN 0.630 nan 8.370 nan 0.000 0.495 315 T N 1.000 115.629 114.554 0.124 0.000 2.985 315 T HA -0.020 3.055 4.350 -2.125 0.000 0.254 315 T C 1.750 176.276 174.700 -0.290 0.000 1.021 315 T CA -0.250 61.793 62.100 -0.095 0.000 0.957 315 T CB 0.188 69.035 68.868 -0.036 0.000 1.047 315 T HN 0.246 nan 8.240 nan 0.000 0.511 316 L N 2.902 124.018 121.223 -0.177 0.000 2.217 316 L HA 0.005 3.070 4.340 -2.125 0.000 0.211 316 L C 2.576 179.230 176.870 -0.361 0.000 1.107 316 L CA 1.633 56.359 54.840 -0.190 0.000 0.783 316 L CB -0.840 41.178 42.059 -0.067 0.000 0.919 316 L HN 0.550 nan 8.230 nan 0.000 0.442 317 H N -0.964 117.709 119.070 -0.661 0.000 2.457 317 H HA -0.161 3.120 4.556 -2.125 0.000 0.297 317 H C 1.887 176.907 175.328 -0.513 0.000 1.092 317 H CA 1.633 57.002 56.048 -1.132 0.000 1.309 317 H CB -0.782 28.294 29.762 -1.143 0.000 1.382 317 H HN 0.433 nan 8.280 nan 0.000 0.535 318 L N 0.519 121.191 121.223 -0.918 0.000 2.362 318 L HA -0.076 2.989 4.340 -2.125 0.000 0.219 318 L C 1.970 178.657 176.870 -0.305 0.000 1.134 318 L CA 1.069 55.561 54.840 -0.580 0.000 0.807 318 L CB -0.194 41.506 42.059 -0.598 0.000 0.927 318 L HN 0.159 nan 8.230 nan 0.000 0.447 319 K N -0.227 120.020 120.400 -0.255 0.000 2.437 319 K HA 0.066 3.111 4.320 -2.125 0.000 0.198 319 K C 0.782 177.343 176.600 -0.065 0.000 1.024 319 K CA -0.159 56.049 56.287 -0.131 0.000 1.148 319 K CB 0.283 32.724 32.500 -0.099 0.000 0.860 319 K HN 0.152 nan 8.250 nan 0.000 0.515 320 S N 0.310 115.966 115.700 -0.073 0.000 2.565 320 S HA 0.102 3.297 4.470 -2.125 0.000 0.274 320 S C 1.010 175.616 174.600 0.011 0.000 1.309 320 S CA -0.369 57.842 58.200 0.018 0.000 1.043 320 S CB 1.252 64.492 63.200 0.067 0.000 0.939 320 S HN 0.250 nan 8.310 nan 0.000 0.504 321 T N 2.926 117.499 114.554 0.031 0.000 3.085 321 T HA 0.303 3.378 4.350 -2.125 0.000 0.241 321 T C 0.820 175.537 174.700 0.028 0.000 0.988 321 T CA -0.302 61.810 62.100 0.021 0.000 1.117 321 T CB -0.573 68.305 68.868 0.016 0.000 0.978 321 T HN 0.536 nan 8.240 nan 0.000 0.454 322 L N 2.097 123.342 121.223 0.036 0.000 2.483 322 L HA 0.276 3.341 4.340 -2.125 0.000 0.275 322 L C 0.515 177.411 176.870 0.043 0.000 1.220 322 L CA -0.180 54.681 54.840 0.035 0.000 0.833 322 L CB 0.264 42.340 42.059 0.030 0.000 1.102 322 L HN 0.289 nan 8.230 nan 0.000 0.490 323 E N -0.009 120.213 120.200 0.037 0.000 2.319 323 E HA 0.105 3.180 4.350 -2.125 0.000 0.268 323 E C 0.483 177.110 176.600 0.045 0.000 1.050 323 E CA 0.033 56.457 56.400 0.040 0.000 0.878 323 E CB 1.333 31.052 29.700 0.032 0.000 1.066 323 E HN 0.708 nan 8.360 nan 0.000 0.406 324 T N -1.236 113.347 114.554 0.049 0.000 3.057 324 T HA 0.208 3.283 4.350 -2.125 0.000 0.254 324 T C 1.373 176.100 174.700 0.046 0.000 1.094 324 T CA 0.414 62.545 62.100 0.051 0.000 1.088 324 T CB 0.247 69.151 68.868 0.061 0.000 0.934 324 T HN 0.766 nan 8.240 nan 0.000 0.497 325 G N 0.565 109.390 108.800 0.042 0.000 2.284 325 G HA2 -0.271 2.414 3.960 -2.125 0.000 0.230 325 G HA3 -0.271 2.414 3.960 -2.125 0.000 0.230 325 G C 0.424 175.347 174.900 0.040 0.000 1.021 325 G CA -0.185 44.939 45.100 0.041 0.000 0.619 325 G HN 0.755 nan 8.290 nan 0.000 0.510 326 C N 1.820 121.144 119.300 0.039 0.000 2.649 326 C HA 0.758 3.943 4.460 -2.125 0.000 0.377 326 C C 1.175 176.181 174.990 0.026 0.000 1.321 326 C CA 0.725 59.763 59.018 0.033 0.000 2.368 326 C CB 0.735 28.492 27.740 0.029 0.000 2.597 326 C HN 1.093 nan 8.230 nan 0.000 0.678 327 T N -1.682 112.884 114.554 0.021 0.000 2.804 327 T HA 0.393 3.468 4.350 -2.125 0.000 0.290 327 T C 0.237 174.912 174.700 -0.042 0.000 1.099 327 T CA -0.526 61.577 62.100 0.004 0.000 1.011 327 T CB 1.095 69.988 68.868 0.042 0.000 1.291 327 T HN 0.526 nan 8.240 nan 0.000 0.523 328 E N -0.266 119.855 120.200 -0.131 0.000 2.338 328 E HA -0.038 3.037 4.350 -2.125 0.000 0.197 328 E C 1.370 177.797 176.600 -0.289 0.000 1.007 328 E CA 1.051 57.307 56.400 -0.239 0.000 0.849 328 E CB -0.180 29.318 29.700 -0.337 0.000 0.774 328 E HN 0.574 nan 8.360 nan 0.000 0.506 329 H N -1.310 117.764 119.070 0.007 0.000 2.622 329 H HA 0.389 3.670 4.556 -2.125 0.000 0.269 329 H C 0.080 175.411 175.328 0.005 0.000 0.977 329 H CA 0.141 56.192 56.048 0.005 0.000 1.179 329 H CB 0.997 30.762 29.762 0.006 0.000 1.458 329 H HN 0.092 nan 8.280 nan 0.000 0.531 330 I N 0.405 121.031 120.570 0.093 0.000 2.680 330 I HA 0.162 3.057 4.170 -2.125 0.000 0.291 330 I C -1.252 174.887 176.117 0.037 0.000 1.244 330 I CA -0.648 60.690 61.300 0.062 0.000 1.042 330 I CB 1.992 40.032 38.000 0.066 0.000 1.277 330 I HN -0.009 nan 8.210 nan 0.000 0.423 331 C N 7.738 127.054 119.300 0.027 0.000 2.273 331 C HA 0.531 3.716 4.460 -2.125 0.000 0.328 331 C C 0.861 175.870 174.990 0.032 0.000 1.275 331 C CA -0.462 58.570 59.018 0.023 0.000 1.704 331 C CB 0.314 28.060 27.740 0.009 0.000 2.326 331 C HN 0.842 nan 8.230 nan 0.000 0.517 332 M N 4.734 124.358 119.600 0.040 0.000 2.560 332 M HA 0.183 3.388 4.480 -2.125 0.000 0.297 332 M C 1.831 178.169 176.300 0.064 0.000 1.201 332 M CA 0.071 55.400 55.300 0.049 0.000 0.973 332 M CB 0.108 32.737 32.600 0.048 0.000 1.401 332 M HN 1.007 nan 8.290 nan 0.000 0.497 333 G N 0.966 109.803 108.800 0.063 0.000 2.501 333 G HA2 -0.187 2.498 3.960 -2.125 0.000 0.220 333 G HA3 -0.187 2.498 3.960 -2.125 0.000 0.220 333 G C 1.321 176.299 174.900 0.131 0.000 1.114 333 G CA 1.329 46.481 45.100 0.087 0.000 0.757 333 G HN 0.578 nan 8.290 nan 0.000 0.559 334 S N -0.361 115.409 115.700 0.117 0.000 2.568 334 S HA 0.387 3.583 4.470 -2.125 0.000 0.232 334 S C 0.462 175.146 174.600 0.141 0.000 0.975 334 S CA -0.678 57.611 58.200 0.147 0.000 0.949 334 S CB 0.207 63.473 63.200 0.109 0.000 0.829 334 S HN -0.012 nan 8.310 nan 0.000 0.479 335 I N 2.825 123.467 120.570 0.120 0.000 2.471 335 I HA 0.224 3.119 4.170 -2.125 0.000 0.286 335 I C 1.669 177.869 176.117 0.139 0.000 1.079 335 I CA -0.184 61.179 61.300 0.105 0.000 1.398 335 I CB 0.048 38.092 38.000 0.073 0.000 1.403 335 I HN 0.282 nan 8.210 nan 0.000 0.530 336 M N 5.737 125.422 119.600 0.142 0.000 2.132 336 M HA -0.055 3.150 4.480 -2.125 0.000 0.263 336 M C 0.435 176.773 176.300 0.062 0.000 1.065 336 M CA 1.798 57.204 55.300 0.177 0.000 1.122 336 M CB -0.136 32.559 32.600 0.158 0.000 1.365 336 M HN 0.378 nan 8.290 nan 0.000 0.411 337 L N 1.606 122.840 121.223 0.019 0.000 2.445 337 L HA 0.357 3.422 4.340 -2.125 0.000 0.252 337 L C -2.093 174.797 176.870 0.035 0.000 1.105 337 L CA -1.581 53.259 54.840 -0.001 0.000 0.943 337 L CB 0.054 42.076 42.059 -0.062 0.000 1.277 337 L HN 0.058 nan 8.230 nan 0.000 0.465 351 K N 0.294 120.717 120.400 0.039 0.000 2.074 351 K HA -0.177 2.868 4.320 -2.125 0.000 0.209 351 K C 1.178 177.818 176.600 0.065 0.000 1.048 351 K CA 2.082 58.396 56.287 0.045 0.000 0.926 351 K CB -0.232 32.278 32.500 0.016 0.000 0.713 351 K HN 0.471 nan 8.250 nan 0.000 0.444 352 D N 0.751 121.183 120.400 0.054 0.000 2.097 352 D HA -0.140 3.225 4.640 -2.125 0.000 0.195 352 D C 1.962 178.311 176.300 0.082 0.000 0.989 352 D CA 1.241 55.280 54.000 0.065 0.000 0.827 352 D CB -0.137 40.689 40.800 0.043 0.000 0.966 352 D HN 0.205 nan 8.370 nan 0.000 0.456 353 Q N -0.530 119.310 119.800 0.067 0.000 2.230 353 Q HA -0.010 3.055 4.340 -2.125 0.000 0.202 353 Q C 1.850 177.898 176.000 0.081 0.000 0.963 353 Q CA 0.365 56.204 55.803 0.061 0.000 0.866 353 Q CB 0.051 28.815 28.738 0.044 0.000 0.931 353 Q HN 0.156 nan 8.270 nan 0.000 0.452 354 L N -0.774 120.515 121.223 0.110 0.000 2.131 354 L HA -0.019 3.046 4.340 -2.125 0.000 0.206 354 L C 1.696 178.677 176.870 0.185 0.000 1.087 354 L CA 1.381 56.309 54.840 0.147 0.000 0.767 354 L CB -0.357 41.803 42.059 0.168 0.000 0.917 354 L HN 0.149 nan 8.230 nan 0.000 0.441 355 F N 1.693 121.651 119.950 0.014 0.000 2.128 355 F HA 0.018 3.270 4.527 -2.126 0.000 0.295 355 F C -0.551 175.248 175.800 -0.002 0.000 1.100 355 F CA 0.770 58.760 58.000 -0.018 0.000 1.260 355 F CB -1.616 37.364 39.000 -0.033 0.000 1.009 355 F HN 0.139 nan 8.300 nan 0.000 0.476 356 P HA -0.199 nan 4.420 nan 0.000 0.215 356 P C 2.204 179.430 177.300 -0.124 0.000 1.153 356 P CA 1.720 64.725 63.100 -0.159 0.000 0.853 356 P CB -0.225 31.453 31.700 -0.036 0.000 0.788 357 L N -0.518 120.687 121.223 -0.031 0.000 2.012 357 L HA -0.189 2.876 4.340 -2.125 0.000 0.210 357 L C 2.791 179.695 176.870 0.057 0.000 1.073 357 L CA 1.860 56.718 54.840 0.029 0.000 0.748 357 L CB -1.270 40.826 42.059 0.061 0.000 0.891 357 L HN -0.041 nan 8.230 nan 0.000 0.431 358 A N 0.108 122.932 122.820 0.006 0.000 1.873 358 A HA -0.250 2.795 4.320 -2.125 0.000 0.215 358 A C 2.384 179.936 177.584 -0.053 0.000 1.186 358 A CA 1.963 54.008 52.037 0.014 0.000 0.616 358 A CB -0.456 18.412 19.000 -0.220 0.000 0.823 358 A HN 0.358 nan 8.150 nan 0.000 0.442 359 K N -0.077 120.126 120.400 -0.328 0.000 2.097 359 K HA -0.203 2.842 4.320 -2.125 0.000 0.206 359 K C 2.064 178.613 176.600 -0.085 0.000 1.049 359 K CA 1.688 57.785 56.287 -0.316 0.000 0.933 359 K CB -0.188 31.961 32.500 -0.585 0.000 0.717 359 K HN 0.602 nan 8.250 nan 0.000 0.442 360 E N -0.197 119.980 120.200 -0.038 0.000 2.051 360 E HA -0.216 2.859 4.350 -2.125 0.000 0.192 360 E C 1.894 178.560 176.600 0.109 0.000 0.991 360 E CA 1.182 57.605 56.400 0.040 0.000 0.799 360 E CB -0.221 29.505 29.700 0.043 0.000 0.748 360 E HN 0.402 nan 8.360 nan 0.000 0.449 361 F N 1.511 121.479 119.950 0.030 0.000 2.102 361 F HA -0.149 3.104 4.527 -2.124 0.000 0.298 361 F C 2.045 177.899 175.800 0.090 0.000 1.105 361 F CA 1.369 59.416 58.000 0.078 0.000 1.239 361 F CB -0.350 38.711 39.000 0.103 0.000 0.991 361 F HN -0.016 nan 8.300 nan 0.000 0.474 362 L N 0.057 121.244 121.223 -0.061 0.000 2.083 362 L HA -0.223 2.842 4.340 -2.125 0.000 0.209 362 L C 2.177 179.004 176.870 -0.071 0.000 1.083 362 L CA 1.372 56.173 54.840 -0.066 0.000 0.752 362 L CB -0.874 41.276 42.059 0.153 0.000 0.899 362 L HN 0.122 nan 8.230 nan 0.000 0.433 363 D N -0.100 120.295 120.400 -0.009 0.000 2.097 363 D HA -0.232 3.134 4.640 -2.125 0.000 0.195 363 D C 2.248 178.544 176.300 -0.005 0.000 0.989 363 D CA 1.574 55.584 54.000 0.016 0.000 0.827 363 D CB -0.212 40.715 40.800 0.211 0.000 0.966 363 D HN 0.548 nan 8.370 nan 0.000 0.456 364 Q N -0.479 119.278 119.800 -0.072 0.000 2.172 364 Q HA -0.197 2.868 4.340 -2.125 0.000 0.200 364 Q C 2.217 178.031 176.000 -0.310 0.000 0.964 364 Q CA 0.883 56.625 55.803 -0.102 0.000 0.855 364 Q CB -0.657 28.068 28.738 -0.021 0.000 0.918 364 Q HN 0.352 nan 8.270 nan 0.000 0.444 365 Y N 0.725 120.581 120.300 -0.740 0.000 2.114 365 Y HA -0.260 3.015 4.550 -2.124 0.000 0.284 365 Y C 1.615 177.049 175.900 -0.776 0.000 1.143 365 Y CA 1.693 59.094 58.100 -1.166 0.000 1.135 365 Y CB -0.545 37.104 38.460 -1.352 0.000 0.980 365 Y HN 0.089 nan 8.280 nan 0.000 0.499 366 Y N -0.734 119.151 120.300 -0.692 0.000 2.293 366 Y HA -0.184 3.091 4.550 -2.125 0.000 0.291 366 Y C 3.065 178.708 175.900 -0.429 0.000 1.137 366 Y CA 1.736 59.429 58.100 -0.678 0.000 1.202 366 Y CB -0.619 37.332 38.460 -0.848 0.000 0.990 366 Y HN 0.233 nan 8.280 nan 0.000 0.537 367 S N -0.609 115.019 115.700 -0.119 0.000 2.383 367 S HA -0.194 3.001 4.470 -2.125 0.000 0.227 367 S C 2.340 176.849 174.600 -0.151 0.000 1.026 367 S CA 1.451 59.640 58.200 -0.017 0.000 0.981 367 S CB -0.624 62.595 63.200 0.032 0.000 0.818 367 S HN 0.586 nan 8.310 nan 0.000 0.472 368 S N 1.977 117.513 115.700 -0.272 0.000 2.399 368 S HA -0.050 3.145 4.470 -2.125 0.000 0.231 368 S C 1.666 176.126 174.600 -0.234 0.000 1.022 368 S CA 1.046 59.126 58.200 -0.201 0.000 0.983 368 S CB -0.954 62.157 63.200 -0.148 0.000 0.803 368 S HN 0.817 nan 8.310 nan 0.000 0.480 369 I N -2.310 118.008 120.570 -0.419 0.000 3.855 369 I HA 0.422 3.317 4.170 -2.125 0.000 0.327 369 I C 0.004 176.009 176.117 -0.187 0.000 1.359 369 I CA -0.563 60.540 61.300 -0.330 0.000 1.142 369 I CB -0.601 37.094 38.000 -0.509 0.000 1.041 369 I HN 0.014 nan 8.210 nan 0.000 0.403 370 K N 1.610 121.932 120.400 -0.130 0.000 3.096 370 K HA -0.189 2.856 4.320 -2.125 0.000 0.266 370 K C 0.319 176.917 176.600 -0.002 0.000 1.043 370 K CA 0.593 56.852 56.287 -0.046 0.000 0.758 370 K CB -1.276 31.203 32.500 -0.035 0.000 1.260 370 K HN 0.559 nan 8.250 nan 0.000 0.481 371 R N 0.013 120.523 120.500 0.018 0.000 2.616 371 R HA 0.168 3.233 4.340 -2.125 0.000 0.427 371 R C -0.311 176.072 176.300 0.138 0.000 1.030 371 R CA -0.490 55.664 56.100 0.091 0.000 1.133 371 R CB 0.361 30.741 30.300 0.134 0.000 1.444 371 R HN 0.209 nan 8.270 nan 0.000 0.578 372 F N 1.093 121.033 119.950 -0.017 0.000 2.593 372 F HA 0.110 3.362 4.527 -2.125 0.000 0.393 372 F C 1.461 177.339 175.800 0.130 0.000 1.037 372 F CA 1.845 59.853 58.000 0.013 0.000 1.195 372 F CB 0.562 39.546 39.000 -0.027 0.000 1.034 372 F HN 0.440 nan 8.300 nan 0.000 0.552 373 G N 3.408 112.122 108.800 -0.143 0.000 2.168 373 G HA2 -0.321 2.364 3.960 -2.125 0.000 0.263 373 G HA3 -0.321 2.364 3.960 -2.125 0.000 0.263 373 G C 0.421 175.260 174.900 -0.101 0.000 0.977 373 G CA 0.436 45.403 45.100 -0.221 0.000 0.659 373 G HN 1.148 nan 8.290 nan 0.000 0.533 374 S N -0.814 114.865 115.700 -0.034 0.000 2.633 374 S HA 0.457 3.652 4.470 -2.125 0.000 0.257 374 S C 1.485 176.029 174.600 -0.093 0.000 1.265 374 S CA 0.609 58.790 58.200 -0.031 0.000 0.980 374 S CB 1.229 64.440 63.200 0.020 0.000 1.017 374 S HN 0.385 nan 8.310 nan 0.000 0.577 375 K N 0.214 120.577 120.400 -0.063 0.000 2.026 375 K HA -0.098 2.947 4.320 -2.125 0.000 0.208 375 K C 2.411 178.948 176.600 -0.104 0.000 1.048 375 K CA 1.231 57.471 56.287 -0.078 0.000 0.929 375 K CB -0.975 31.501 32.500 -0.041 0.000 0.713 375 K HN 0.721 nan 8.250 nan 0.000 0.439 376 A N 0.894 123.676 122.820 -0.063 0.000 1.917 376 A HA -0.268 2.777 4.320 -2.125 0.000 0.219 376 A C 2.047 179.433 177.584 -0.330 0.000 1.182 376 A CA 1.972 53.975 52.037 -0.056 0.000 0.633 376 A CB -1.072 18.008 19.000 0.133 0.000 0.819 376 A HN 0.631 nan 8.150 nan 0.000 0.448 377 H N -1.313 117.310 119.070 -0.745 0.000 2.253 377 H HA -0.154 3.127 4.556 -2.125 0.000 0.296 377 H C 2.104 177.039 175.328 -0.655 0.000 1.074 377 H CA 1.706 56.998 56.048 -1.262 0.000 1.263 377 H CB -0.113 29.098 29.762 -0.920 0.000 1.363 377 H HN 0.339 nan 8.280 nan 0.000 0.489 378 M N 0.909 120.207 119.600 -0.503 0.000 2.149 378 M HA -0.157 3.048 4.480 -2.125 0.000 0.261 378 M C 1.743 177.895 176.300 -0.246 0.000 1.064 378 M CA 1.139 56.183 55.300 -0.426 0.000 1.102 378 M CB -0.860 31.548 32.600 -0.319 0.000 1.369 378 M HN 0.345 nan 8.290 nan 0.000 0.408 379 D N -0.037 120.251 120.400 -0.187 0.000 2.104 379 D HA -0.178 3.187 4.640 -2.125 0.000 0.194 379 D C 2.072 178.329 176.300 -0.072 0.000 0.994 379 D CA 1.354 55.291 54.000 -0.104 0.000 0.830 379 D CB -0.279 40.480 40.800 -0.067 0.000 0.959 379 D HN 0.300 nan 8.370 nan 0.000 0.452 380 R N 0.222 120.672 120.500 -0.083 0.000 2.075 380 R HA -0.079 2.986 4.340 -2.125 0.000 0.232 380 R C 2.127 178.432 176.300 0.008 0.000 1.126 380 R CA 0.811 56.916 56.100 0.009 0.000 0.963 380 R CB -0.709 29.655 30.300 0.105 0.000 0.858 380 R HN 0.076 nan 8.270 nan 0.000 0.435 381 L N 1.013 122.207 121.223 -0.048 0.000 2.012 381 L HA -0.123 2.942 4.340 -2.125 0.000 0.210 381 L C 2.240 179.141 176.870 0.052 0.000 1.073 381 L CA 2.121 56.964 54.840 0.005 0.000 0.748 381 L CB -0.691 41.305 42.059 -0.105 0.000 0.891 381 L HN 0.287 nan 8.230 nan 0.000 0.431 382 E N -0.483 119.704 120.200 -0.023 0.000 2.110 382 E HA -0.262 2.813 4.350 -2.125 0.000 0.193 382 E C 2.162 178.737 176.600 -0.041 0.000 0.988 382 E CA 1.507 57.883 56.400 -0.040 0.000 0.804 382 E CB -0.114 29.550 29.700 -0.060 0.000 0.745 382 E HN 0.544 nan 8.360 nan 0.000 0.458 383 E N -0.618 119.571 120.200 -0.018 0.000 2.051 383 E HA -0.160 2.915 4.350 -2.125 0.000 0.192 383 E C 2.006 178.606 176.600 -0.000 0.000 0.991 383 E CA 1.433 57.832 56.400 -0.003 0.000 0.799 383 E CB 0.056 29.769 29.700 0.022 0.000 0.748 383 E HN 0.170 nan 8.360 nan 0.000 0.449 384 V N 2.164 122.080 119.914 0.002 0.000 2.295 384 V HA -0.286 2.559 4.120 -2.125 0.000 0.246 384 V C 2.464 178.516 176.094 -0.070 0.000 1.049 384 V CA 2.023 64.290 62.300 -0.056 0.000 1.024 384 V CB -0.825 30.892 31.823 -0.177 0.000 0.648 384 V HN 0.445 nan 8.190 nan 0.000 0.447 385 N N 0.258 118.917 118.700 -0.068 0.000 2.069 385 N HA -0.238 3.227 4.740 -2.125 0.000 0.191 385 N C 1.942 177.277 175.510 -0.291 0.000 1.031 385 N CA 1.711 54.515 53.050 -0.410 0.000 0.852 385 N CB -0.029 38.114 38.487 -0.574 0.000 1.018 385 N HN 0.505 nan 8.380 nan 0.000 0.423 386 K N 0.673 120.977 120.400 -0.161 0.000 2.026 386 K HA -0.152 2.893 4.320 -2.125 0.000 0.208 386 K C 2.016 178.575 176.600 -0.068 0.000 1.048 386 K CA 1.169 57.390 56.287 -0.109 0.000 0.929 386 K CB -0.162 32.297 32.500 -0.068 0.000 0.713 386 K HN 0.313 nan 8.250 nan 0.000 0.439 387 E N 0.966 121.148 120.200 -0.029 0.000 2.106 387 E HA -0.164 2.911 4.350 -2.125 0.000 0.192 387 E C 1.949 178.567 176.600 0.030 0.000 0.984 387 E CA 0.809 57.222 56.400 0.021 0.000 0.806 387 E CB 0.045 29.792 29.700 0.078 0.000 0.750 387 E HN 0.238 nan 8.360 nan 0.000 0.458 388 I N 1.108 121.682 120.570 0.007 0.000 2.252 388 I HA -0.218 2.677 4.170 -2.125 0.000 0.245 388 I C 2.371 178.470 176.117 -0.029 0.000 1.102 388 I CA 0.902 62.214 61.300 0.020 0.000 1.385 388 I CB -0.142 37.859 38.000 0.002 0.000 1.064 388 I HN 0.081 nan 8.210 nan 0.000 0.414 389 E N 0.067 120.214 120.200 -0.090 0.000 2.265 389 E HA -0.197 2.878 4.350 -2.125 0.000 0.196 389 E C 2.198 178.769 176.600 -0.049 0.000 0.996 389 E CA 1.495 57.842 56.400 -0.090 0.000 0.832 389 E CB 0.002 29.624 29.700 -0.129 0.000 0.756 389 E HN 0.440 nan 8.360 nan 0.000 0.491 390 S N -0.535 115.146 115.700 -0.031 0.000 2.591 390 S HA -0.045 3.150 4.470 -2.125 0.000 0.235 390 S C 2.009 176.607 174.600 -0.003 0.000 1.074 390 S CA 1.142 59.332 58.200 -0.017 0.000 0.925 390 S CB 0.019 63.210 63.200 -0.015 0.000 0.818 390 S HN 0.259 nan 8.310 nan 0.000 0.535 391 T N -0.841 113.718 114.554 0.010 0.000 3.044 391 T HA 0.233 3.308 4.350 -2.125 0.000 0.250 391 T C 1.269 175.980 174.700 0.019 0.000 1.081 391 T CA 1.292 63.401 62.100 0.016 0.000 1.040 391 T CB -0.136 68.748 68.868 0.027 0.000 0.962 391 T HN 1.357 nan 8.240 nan 0.000 0.506 392 S N -1.059 114.656 115.700 0.025 0.000 2.691 392 S HA -0.215 2.980 4.470 -2.125 0.000 0.262 392 S C 0.332 174.967 174.600 0.057 0.000 1.284 392 S CA 1.482 59.701 58.200 0.031 0.000 1.372 392 S CB -2.690 60.519 63.200 0.016 0.000 1.693 392 S HN 1.087 nan 8.310 nan 0.000 0.647 393 T N 0.043 114.640 114.554 0.073 0.000 2.669 393 T HA 0.762 3.837 4.350 -2.125 0.000 0.283 393 T C -1.214 173.615 174.700 0.214 0.000 1.019 393 T CA -0.019 62.144 62.100 0.105 0.000 1.039 393 T CB 1.516 70.381 68.868 -0.005 0.000 1.374 393 T HN 1.359 nan 8.240 nan 0.000 0.523 394 Y N -0.753 119.549 120.300 0.003 0.000 2.705 394 Y HA 0.801 4.077 4.550 -2.123 0.000 0.332 394 Y C -1.503 174.408 175.900 0.018 0.000 1.221 394 Y CA -1.265 56.848 58.100 0.021 0.000 1.059 394 Y CB 1.052 39.543 38.460 0.051 0.000 1.298 394 Y HN 0.359 nan 8.280 nan 0.000 0.459 395 Q N 2.240 122.082 119.800 0.069 0.000 2.316 395 Q HA 0.464 3.529 4.340 -2.125 0.000 0.264 395 Q C -0.969 175.075 176.000 0.074 0.000 0.987 395 Q CA -0.757 55.035 55.803 -0.018 0.000 0.852 395 Q CB 2.811 31.569 28.738 0.034 0.000 1.287 395 Q HN 0.793 nan 8.270 nan 0.000 0.448 396 L N 2.343 123.564 121.223 -0.003 0.000 2.397 396 L HA 0.203 3.268 4.340 -2.125 0.000 0.271 396 L C 0.858 177.761 176.870 0.056 0.000 1.148 396 L CA -0.329 54.552 54.840 0.069 0.000 0.825 396 L CB 0.345 42.411 42.059 0.012 0.000 1.117 396 L HN 0.224 nan 8.230 nan 0.000 0.456 397 K N 1.741 122.178 120.400 0.060 0.000 2.219 397 K HA 0.033 3.078 4.320 -2.125 0.000 0.258 397 K C 0.390 176.981 176.600 -0.015 0.000 1.008 397 K CA -0.407 55.894 56.287 0.022 0.000 0.928 397 K CB 0.683 33.193 32.500 0.017 0.000 0.983 397 K HN 0.457 nan 8.250 nan 0.000 0.484 398 D N 0.771 121.162 120.400 -0.015 0.000 2.123 398 D HA -0.154 3.211 4.640 -2.125 0.000 0.196 398 D C 1.765 178.048 176.300 -0.028 0.000 0.992 398 D CA 2.073 56.056 54.000 -0.028 0.000 0.833 398 D CB -0.344 40.445 40.800 -0.018 0.000 0.954 398 D HN 0.737 nan 8.370 nan 0.000 0.455 399 T N -0.926 113.614 114.554 -0.023 0.000 2.759 399 T HA -0.177 2.899 4.350 -2.125 0.000 0.269 399 T C 1.788 176.450 174.700 -0.063 0.000 1.042 399 T CA 1.302 63.398 62.100 -0.006 0.000 1.140 399 T CB -0.404 68.481 68.868 0.028 0.000 0.864 399 T HN 0.232 nan 8.240 nan 0.000 0.455 400 E N 0.776 120.856 120.200 -0.200 0.000 2.107 400 E HA 0.065 3.140 4.350 -2.125 0.000 0.191 400 E C 2.109 178.774 176.600 0.109 0.000 0.982 400 E CA 0.753 57.057 56.400 -0.159 0.000 0.809 400 E CB -0.284 29.370 29.700 -0.077 0.000 0.756 400 E HN 0.319 nan 8.360 nan 0.000 0.459 401 L N 1.083 122.302 121.223 -0.006 0.000 2.017 401 L HA -0.176 2.889 4.340 -2.125 0.000 0.208 401 L C 2.044 178.887 176.870 -0.044 0.000 1.073 401 L CA 1.552 56.340 54.840 -0.088 0.000 0.745 401 L CB -0.163 41.804 42.059 -0.153 0.000 0.894 401 L HN 0.104 nan 8.230 nan 0.000 0.432 402 I N -1.786 118.790 120.570 0.010 0.000 2.179 402 I HA -0.338 2.557 4.170 -2.125 0.000 0.242 402 I C 2.366 178.586 176.117 0.171 0.000 1.088 402 I CA 1.732 63.060 61.300 0.048 0.000 1.357 402 I CB -0.513 37.513 38.000 0.044 0.000 1.051 402 I HN 0.348 nan 8.210 nan 0.000 0.409 403 Y N 1.583 121.966 120.300 0.139 0.000 2.181 403 Y HA -0.194 3.081 4.550 -2.125 0.000 0.288 403 Y C 2.373 178.462 175.900 0.314 0.000 1.146 403 Y CA 1.713 59.977 58.100 0.273 0.000 1.164 403 Y CB -0.695 37.919 38.460 0.256 0.000 0.982 403 Y HN 0.084 nan 8.280 nan 0.000 0.515 404 G N -0.247 108.746 108.800 0.322 0.000 2.402 404 G HA2 -0.217 2.468 3.960 -2.125 0.000 0.216 404 G HA3 -0.217 2.468 3.960 -2.125 0.000 0.216 404 G C 1.775 176.651 174.900 -0.041 0.000 1.162 404 G CA 0.810 46.004 45.100 0.158 0.000 0.777 404 G HN 0.600 nan 8.290 nan 0.000 0.539 405 A N 0.708 123.497 122.820 -0.052 0.000 1.930 405 A HA 0.054 3.099 4.320 -2.125 0.000 0.217 405 A C 2.286 179.911 177.584 0.068 0.000 1.175 405 A CA 1.860 53.855 52.037 -0.069 0.000 0.627 405 A CB -0.300 18.666 19.000 -0.058 0.000 0.815 405 A HN 0.359 nan 8.150 nan 0.000 0.443 406 K N -1.390 119.098 120.400 0.147 0.000 2.097 406 K HA -0.133 2.912 4.320 -2.125 0.000 0.205 406 K C 1.899 178.570 176.600 0.119 0.000 1.050 406 K CA 1.603 58.058 56.287 0.280 0.000 0.938 406 K CB -0.247 32.460 32.500 0.345 0.000 0.718 406 K HN 0.636 nan 8.250 nan 0.000 0.442 407 H N -0.269 118.720 119.070 -0.134 0.000 2.428 407 H HA 0.057 3.338 4.556 -2.125 0.000 0.296 407 H C 1.830 177.021 175.328 -0.228 0.000 1.062 407 H CA 1.142 56.999 56.048 -0.319 0.000 1.350 407 H CB -0.014 29.444 29.762 -0.506 0.000 1.403 407 H HN 0.229 nan 8.280 nan 0.000 0.533 408 A N 0.307 123.044 122.820 -0.139 0.000 1.933 408 A HA -0.193 2.852 4.320 -2.125 0.000 0.218 408 A C 2.016 179.593 177.584 -0.011 0.000 1.175 408 A CA 1.392 53.242 52.037 -0.312 0.000 0.628 408 A CB -0.878 17.565 19.000 -0.929 0.000 0.814 408 A HN 0.587 nan 8.150 nan 0.000 0.444 409 W N 0.839 122.125 121.300 -0.024 0.000 2.379 409 W HA -0.092 3.296 4.660 -2.121 0.000 0.307 409 W C 2.326 178.799 176.519 -0.077 0.000 1.200 409 W CA 1.405 58.785 57.345 0.058 0.000 1.297 409 W CB -0.724 28.773 29.460 0.061 0.000 1.140 409 W HN 0.339 nan 8.180 nan 0.000 0.507 410 R N 0.223 120.611 120.500 -0.187 0.000 2.133 410 R HA -0.213 2.852 4.340 -2.125 0.000 0.247 410 R C 1.433 177.536 176.300 -0.329 0.000 1.151 410 R CA 1.882 57.623 56.100 -0.598 0.000 0.971 410 R CB -0.520 29.017 30.300 -1.272 0.000 0.866 410 R HN 0.127 nan 8.270 nan 0.000 0.447 411 N N -0.103 118.482 118.700 -0.192 0.000 2.336 411 N HA 0.040 3.505 4.740 -2.125 0.000 0.189 411 N C -0.508 174.964 175.510 -0.062 0.000 1.113 411 N CA 0.502 53.474 53.050 -0.129 0.000 0.858 411 N CB 0.692 39.116 38.487 -0.106 0.000 0.970 411 N HN 0.143 nan 8.380 nan 0.000 0.471 412 A N 1.060 123.894 122.820 0.023 0.000 2.545 412 A HA 0.170 3.215 4.320 -2.125 0.000 0.297 412 A C 1.421 179.007 177.584 0.003 0.000 1.340 412 A CA -0.194 51.872 52.037 0.048 0.000 1.016 412 A CB -0.183 18.913 19.000 0.161 0.000 1.122 412 A HN 0.264 nan 8.150 nan 0.000 0.537 413 S N 2.708 118.370 115.700 -0.064 0.000 2.474 413 S HA -0.124 3.072 4.470 -2.125 0.000 0.235 413 S C 1.410 175.977 174.600 -0.056 0.000 0.997 413 S CA 0.933 59.093 58.200 -0.065 0.000 0.949 413 S CB -0.181 62.946 63.200 -0.122 0.000 0.766 413 S HN 0.750 nan 8.310 nan 0.000 0.517 414 R N -0.335 120.103 120.500 -0.104 0.000 2.317 414 R HA 0.277 3.342 4.340 -2.125 0.000 0.208 414 R C 0.025 176.341 176.300 0.028 0.000 0.914 414 R CA -0.034 56.019 56.100 -0.078 0.000 1.060 414 R CB -0.102 29.965 30.300 -0.387 0.000 1.015 414 R HN 0.416 nan 8.270 nan 0.000 0.498 415 C N 0.571 119.878 119.300 0.011 0.000 2.255 415 C HA 0.226 3.411 4.460 -2.125 0.000 0.326 415 C C 1.928 176.877 174.990 -0.068 0.000 1.258 415 C CA -0.704 58.342 59.018 0.047 0.000 1.676 415 C CB 0.557 28.405 27.740 0.181 0.000 2.314 415 C HN 0.291 nan 8.230 nan 0.000 0.509 416 V N 5.968 125.792 119.914 -0.149 0.000 3.041 416 V HA 0.151 2.996 4.120 -2.125 0.000 0.260 416 V C 1.848 177.951 176.094 0.016 0.000 1.105 416 V CA 2.336 64.444 62.300 -0.320 0.000 1.125 416 V CB -0.219 31.452 31.823 -0.254 0.000 0.730 416 V HN 1.073 nan 8.190 nan 0.000 0.479 417 G N -0.739 108.109 108.800 0.079 0.000 3.314 417 G HA2 0.029 2.714 3.960 -2.125 0.000 0.238 417 G HA3 0.029 2.714 3.960 -2.125 0.000 0.238 417 G C 1.287 176.209 174.900 0.037 0.000 1.184 417 G CA -0.299 44.861 45.100 0.101 0.000 0.806 417 G HN 0.450 nan 8.290 nan 0.000 0.536 418 R N -0.260 120.189 120.500 -0.085 0.000 2.280 418 R HA 0.177 3.242 4.340 -2.125 0.000 0.207 418 R C 2.069 177.867 176.300 -0.838 0.000 1.043 418 R CA -0.011 55.755 56.100 -0.557 0.000 1.006 418 R CB -0.155 29.899 30.300 -0.409 0.000 0.885 418 R HN 0.434 nan 8.270 nan 0.000 0.467 419 I N 1.118 121.311 120.570 -0.628 0.000 2.502 419 I HA -0.308 2.587 4.170 -2.125 0.000 0.258 419 I C 1.338 177.302 176.117 -0.254 0.000 1.172 419 I CA 1.424 62.504 61.300 -0.366 0.000 1.430 419 I CB 0.166 38.142 38.000 -0.040 0.000 1.086 419 I HN 0.218 nan 8.210 nan 0.000 0.440 420 Q N 0.337 119.928 119.800 -0.347 0.000 2.403 420 Q HA -0.099 2.966 4.340 -2.125 0.000 0.203 420 Q C 1.616 177.184 176.000 -0.720 0.000 0.932 420 Q CA 0.473 56.078 55.803 -0.330 0.000 0.945 420 Q CB -0.184 28.515 28.738 -0.065 0.000 1.045 420 Q HN 0.803 nan 8.270 nan 0.000 0.511 421 W N 1.094 121.742 121.300 -1.088 0.000 2.331 421 W HA -0.186 3.198 4.660 -2.126 0.000 0.291 421 W C 1.240 177.461 176.519 -0.497 0.000 1.214 421 W CA 1.518 58.077 57.345 -1.309 0.000 1.228 421 W CB -1.168 27.663 29.460 -1.048 0.000 1.135 421 W HN 0.154 nan 8.180 nan 0.000 0.537 422 S N 0.605 115.436 115.700 -1.448 0.000 2.562 422 S HA 0.062 3.257 4.470 -2.125 0.000 0.221 422 S C 0.625 174.952 174.600 -0.455 0.000 0.975 422 S CA 0.101 57.596 58.200 -1.174 0.000 0.918 422 S CB -0.404 61.888 63.200 -1.513 0.000 0.772 422 S HN 0.245 nan 8.310 nan 0.000 0.531 423 K N 1.453 121.686 120.400 -0.278 0.000 2.356 423 K HA 0.514 3.559 4.320 -2.125 0.000 0.243 423 K C -1.406 175.277 176.600 0.138 0.000 1.072 423 K CA -0.390 55.866 56.287 -0.052 0.000 1.014 423 K CB 0.905 33.398 32.500 -0.012 0.000 1.523 423 K HN 0.204 nan 8.250 nan 0.000 0.455 424 L N 1.809 123.100 121.223 0.114 0.000 2.470 424 L HA 0.288 3.353 4.340 -2.125 0.000 0.268 424 L C -1.341 175.521 176.870 -0.013 0.000 0.964 424 L CA -0.552 54.383 54.840 0.158 0.000 0.839 424 L CB 1.990 44.218 42.059 0.281 0.000 1.276 424 L HN 0.316 nan 8.230 nan 0.000 0.403 425 Q N 3.210 122.949 119.800 -0.101 0.000 2.294 425 Q HA 0.559 3.624 4.340 -2.125 0.000 0.257 425 Q C -1.578 174.080 176.000 -0.570 0.000 0.955 425 Q CA -0.138 55.444 55.803 -0.369 0.000 0.936 425 Q CB 1.330 29.796 28.738 -0.453 0.000 1.188 425 Q HN 0.534 nan 8.270 nan 0.000 0.420 426 V N 6.116 125.702 119.914 -0.548 0.000 2.347 426 V HA 0.406 3.251 4.120 -2.125 0.000 0.280 426 V C -0.747 174.996 176.094 -0.586 0.000 1.021 426 V CA -0.556 61.478 62.300 -0.443 0.000 0.847 426 V CB 0.438 32.123 31.823 -0.230 0.000 0.990 426 V HN 0.637 nan 8.190 nan 0.000 0.444 427 F N 2.813 122.626 119.950 -0.228 0.000 2.361 427 F HA 0.365 3.622 4.527 -2.118 0.000 0.364 427 F C 0.516 176.143 175.800 -0.289 0.000 1.120 427 F CA -1.033 56.829 58.000 -0.230 0.000 1.102 427 F CB 0.920 39.793 39.000 -0.211 0.000 1.183 427 F HN 0.429 nan 8.300 nan 0.000 0.476 428 D N 3.187 123.539 120.400 -0.080 0.000 2.336 428 D HA 0.357 3.722 4.640 -2.125 0.000 0.249 428 D C 0.135 176.254 176.300 -0.302 0.000 1.213 428 D CA 0.103 53.985 54.000 -0.196 0.000 0.870 428 D CB 1.228 41.956 40.800 -0.121 0.000 1.076 428 D HN 0.620 nan 8.370 nan 0.000 0.483 429 A N 4.669 127.135 122.820 -0.590 0.000 2.637 429 A HA 0.167 3.212 4.320 -2.125 0.000 0.293 429 A C 1.587 178.869 177.584 -0.504 0.000 1.216 429 A CA -0.404 51.034 52.037 -0.998 0.000 0.956 429 A CB 0.036 17.904 19.000 -1.887 0.000 1.174 429 A HN 0.568 nan 8.150 nan 0.000 0.525 430 R N 0.603 120.935 120.500 -0.281 0.000 2.285 430 R HA -0.087 2.979 4.340 -2.125 0.000 0.213 430 R C 0.679 176.930 176.300 -0.081 0.000 1.068 430 R CA 1.226 57.232 56.100 -0.157 0.000 1.004 430 R CB 0.050 30.302 30.300 -0.080 0.000 0.873 430 R HN 0.669 nan 8.270 nan 0.000 0.467 431 D N -0.848 119.537 120.400 -0.025 0.000 2.339 431 D HA -0.055 3.310 4.640 -2.125 0.000 0.217 431 D C 0.261 176.644 176.300 0.139 0.000 1.050 431 D CA -0.255 53.785 54.000 0.066 0.000 0.856 431 D CB -0.518 40.342 40.800 0.099 0.000 0.922 431 D HN -0.019 nan 8.370 nan 0.000 0.518 432 C N 1.408 120.791 119.300 0.138 0.000 2.644 432 C HA 0.414 3.599 4.460 -2.125 0.000 0.417 432 C C 1.866 177.041 174.990 0.309 0.000 1.304 432 C CA 0.772 59.961 59.018 0.285 0.000 2.035 432 C CB -0.047 27.917 27.740 0.372 0.000 2.673 432 C HN 0.567 nan 8.230 nan 0.000 0.602 433 T N 0.304 115.068 114.554 0.351 0.000 2.986 433 T HA 0.268 3.343 4.350 -2.125 0.000 0.264 433 T C 0.293 175.163 174.700 0.283 0.000 0.964 433 T CA 0.575 62.892 62.100 0.362 0.000 0.895 433 T CB -0.087 68.918 68.868 0.228 0.000 1.163 433 T HN 0.874 nan 8.240 nan 0.000 0.517 434 T N -1.854 112.857 114.554 0.261 0.000 2.883 434 T HA 0.798 3.873 4.350 -2.125 0.000 0.296 434 T C 1.327 176.125 174.700 0.163 0.000 1.117 434 T CA -0.252 61.953 62.100 0.175 0.000 1.006 434 T CB 1.444 70.421 68.868 0.182 0.000 1.191 434 T HN 0.053 nan 8.240 nan 0.000 0.508 435 A N -0.035 122.868 122.820 0.139 0.000 1.969 435 A HA -0.018 3.027 4.320 -2.125 0.000 0.218 435 A C 1.930 179.504 177.584 -0.017 0.000 1.169 435 A CA 1.660 53.760 52.037 0.104 0.000 0.635 435 A CB -1.338 17.790 19.000 0.214 0.000 0.810 435 A HN 0.986 nan 8.150 nan 0.000 0.445 436 H N -0.711 118.399 119.070 0.065 0.000 2.357 436 H HA 0.016 5.542 4.556 1.618 0.000 0.301 436 H C 2.387 177.711 175.328 -0.006 0.000 1.082 436 H CA 1.525 57.554 56.048 -0.031 0.000 1.342 436 H CB -0.319 29.516 29.762 0.122 0.000 1.389 436 H HN 0.469 nan 8.280 nan 0.000 0.511 437 G N 0.087 109.002 108.800 0.193 0.000 2.418 437 G HA2 -0.271 2.414 3.960 -2.125 0.000 0.217 437 G HA3 -0.271 2.414 3.960 -2.125 0.000 0.217 437 G C 1.624 176.683 174.900 0.265 0.000 1.158 437 G CA 1.022 46.243 45.100 0.203 0.000 0.771 437 G HN 0.289 nan 8.290 nan 0.000 0.545 438 M N -0.553 119.156 119.600 0.182 0.000 2.117 438 M HA 0.037 3.242 4.480 -2.125 0.000 0.262 438 M C 2.310 178.660 176.300 0.084 0.000 1.065 438 M CA 1.262 56.618 55.300 0.093 0.000 1.114 438 M CB -0.399 32.051 32.600 -0.250 0.000 1.361 438 M HN 0.309 nan 8.290 nan 0.000 0.408 439 F N 1.313 121.082 119.950 -0.301 0.000 2.102 439 F HA -0.294 3.021 4.527 -2.020 0.000 0.298 439 F C 2.144 177.835 175.800 -0.181 0.000 1.105 439 F CA 2.008 59.751 58.000 -0.429 0.000 1.239 439 F CB -0.284 38.071 39.000 -1.075 0.000 0.991 439 F HN 0.162 nan 8.300 nan 0.000 0.474 440 N N -0.298 118.239 118.700 -0.272 0.000 2.043 440 N HA -0.283 3.182 4.740 -2.125 0.000 0.193 440 N C 1.823 177.174 175.510 -0.265 0.000 1.037 440 N CA 2.255 55.114 53.050 -0.318 0.000 0.851 440 N CB -0.841 37.530 38.487 -0.192 0.000 1.027 440 N HN 0.489 nan 8.380 nan 0.000 0.422 441 Y N 0.218 120.473 120.300 -0.075 0.000 2.207 441 Y HA -0.111 3.160 4.550 -2.132 0.000 0.287 441 Y C 2.184 178.042 175.900 -0.070 0.000 1.156 441 Y CA 1.129 59.201 58.100 -0.047 0.000 1.182 441 Y CB -0.108 38.425 38.460 0.121 0.000 0.979 441 Y HN 0.143 nan 8.280 nan 0.000 0.521 442 I N -1.661 118.970 120.570 0.102 0.000 2.233 442 I HA -0.320 2.575 4.170 -2.125 0.000 0.243 442 I C 2.322 178.368 176.117 -0.119 0.000 1.093 442 I CA 0.771 62.078 61.300 0.011 0.000 1.380 442 I CB -0.481 37.526 38.000 0.011 0.000 1.067 442 I HN 0.280 nan 8.210 nan 0.000 0.413 443 C N 0.848 119.955 119.300 -0.322 0.000 2.413 443 C HA -0.168 3.017 4.460 -2.125 0.000 0.276 443 C C 2.647 177.531 174.990 -0.176 0.000 1.248 443 C CA 1.001 59.828 59.018 -0.318 0.000 1.742 443 C CB -1.447 25.972 27.740 -0.535 0.000 2.017 443 C HN 0.550 nan 8.230 nan 0.000 0.481 444 N N -0.179 118.401 118.700 -0.200 0.000 2.120 444 N HA -0.141 3.324 4.740 -2.125 0.000 0.188 444 N C 1.442 176.854 175.510 -0.164 0.000 1.024 444 N CA 1.522 54.450 53.050 -0.205 0.000 0.852 444 N CB -0.886 37.413 38.487 -0.313 0.000 1.003 444 N HN 0.760 nan 8.380 nan 0.000 0.424 445 H N 0.303 119.220 119.070 -0.256 0.000 2.290 445 H HA -0.062 3.219 4.556 -2.125 0.000 0.298 445 H C 1.858 177.218 175.328 0.054 0.000 1.087 445 H CA 1.800 57.784 56.048 -0.107 0.000 1.291 445 H CB 0.059 29.809 29.762 -0.020 0.000 1.369 445 H HN -0.080 nan 8.280 nan 0.000 0.492 446 V N 0.875 120.927 119.914 0.230 0.000 2.287 446 V HA -0.264 2.581 4.120 -2.125 0.000 0.248 446 V C 2.504 178.676 176.094 0.129 0.000 1.053 446 V CA 2.279 64.671 62.300 0.154 0.000 1.027 446 V CB -0.538 31.298 31.823 0.021 0.000 0.646 446 V HN 0.414 nan 8.190 nan 0.000 0.447 447 K N -1.068 119.378 120.400 0.075 0.000 2.026 447 K HA -0.234 2.811 4.320 -2.125 0.000 0.208 447 K C 2.253 178.906 176.600 0.089 0.000 1.048 447 K CA 1.934 58.255 56.287 0.055 0.000 0.929 447 K CB -0.362 32.148 32.500 0.017 0.000 0.713 447 K HN 0.525 nan 8.250 nan 0.000 0.439 448 Y N 0.793 121.107 120.300 0.022 0.000 2.097 448 Y HA -0.267 3.007 4.550 -2.127 0.000 0.282 448 Y C 1.988 177.954 175.900 0.110 0.000 1.152 448 Y CA 1.936 60.078 58.100 0.071 0.000 1.136 448 Y CB -0.509 38.021 38.460 0.117 0.000 0.975 448 Y HN 0.148 nan 8.280 nan 0.000 0.498 449 A N -0.913 122.045 122.820 0.230 0.000 1.933 449 A HA -0.161 2.884 4.320 -2.125 0.000 0.218 449 A C 2.202 179.828 177.584 0.070 0.000 1.175 449 A CA 2.200 54.335 52.037 0.164 0.000 0.628 449 A CB -1.246 17.947 19.000 0.323 0.000 0.814 449 A HN 0.538 nan 8.150 nan 0.000 0.444 450 T N -0.412 114.184 114.554 0.070 0.000 2.770 450 T HA -0.077 2.998 4.350 -2.125 0.000 0.263 450 T C 1.067 175.765 174.700 -0.003 0.000 1.039 450 T CA 1.218 63.352 62.100 0.057 0.000 1.142 450 T CB -0.360 68.544 68.868 0.060 0.000 0.868 450 T HN 0.658 nan 8.240 nan 0.000 0.435 451 N N 1.216 119.886 118.700 -0.050 0.000 2.725 451 N HA -0.226 3.239 4.740 -2.125 0.000 0.251 451 N C -0.396 175.082 175.510 -0.052 0.000 1.031 451 N CA 0.761 53.757 53.050 -0.089 0.000 0.720 451 N CB -1.649 36.740 38.487 -0.164 0.000 0.930 451 N HN 0.590 nan 8.380 nan 0.000 0.543 452 K N -2.325 118.057 120.400 -0.029 0.000 3.069 452 K HA -0.216 2.829 4.320 -2.125 0.000 0.267 452 K C 1.039 177.622 176.600 -0.029 0.000 1.082 452 K CA 1.044 57.316 56.287 -0.025 0.000 0.782 452 K CB -1.778 30.706 32.500 -0.028 0.000 1.230 452 K HN 0.994 nan 8.250 nan 0.000 0.488 453 G N 0.396 109.185 108.800 -0.019 0.000 2.213 453 G HA2 -0.334 2.351 3.960 -2.125 0.000 0.226 453 G HA3 -0.334 2.351 3.960 -2.125 0.000 0.226 453 G C -0.144 174.740 174.900 -0.028 0.000 0.992 453 G CA 0.137 45.226 45.100 -0.019 0.000 0.632 453 G HN 0.500 nan 8.290 nan 0.000 0.511 454 N N 1.239 119.911 118.700 -0.046 0.000 3.083 454 N HA 0.465 3.930 4.740 -2.125 0.000 0.260 454 N C 0.634 176.106 175.510 -0.064 0.000 1.163 454 N CA -0.518 52.486 53.050 -0.076 0.000 1.060 454 N CB -0.104 38.334 38.487 -0.081 0.000 1.345 454 N HN 0.325 nan 8.380 nan 0.000 0.515 455 L N 2.144 123.351 121.223 -0.026 0.000 2.461 455 L HA 0.220 3.285 4.340 -2.125 0.000 0.272 455 L C 0.603 177.567 176.870 0.156 0.000 1.197 455 L CA 0.201 55.101 54.840 0.099 0.000 0.836 455 L CB 0.450 42.666 42.059 0.262 0.000 1.105 455 L HN 0.362 nan 8.230 nan 0.000 0.477 456 R N 1.345 121.949 120.500 0.172 0.000 2.621 456 R HA 0.380 3.445 4.340 -2.125 0.000 0.292 456 R C -0.800 175.666 176.300 0.277 0.000 0.969 456 R CA -0.675 55.553 56.100 0.212 0.000 0.887 456 R CB 2.162 32.448 30.300 -0.024 0.000 1.180 456 R HN 0.563 nan 8.270 nan 0.000 0.450 457 S N 1.194 117.070 115.700 0.293 0.000 2.564 457 S HA 0.554 3.749 4.470 -2.125 0.000 0.278 457 S C -0.345 174.319 174.600 0.108 0.000 1.333 457 S CA -0.260 58.016 58.200 0.127 0.000 1.048 457 S CB 1.319 64.556 63.200 0.063 0.000 0.900 457 S HN 0.697 nan 8.310 nan 0.000 0.505 458 A N 2.192 125.026 122.820 0.023 0.000 2.608 458 A HA 0.788 3.833 4.320 -2.125 0.000 0.292 458 A C -1.386 176.195 177.584 -0.004 0.000 1.066 458 A CA -0.636 51.349 52.037 -0.086 0.000 0.676 458 A CB 1.074 19.969 19.000 -0.176 0.000 1.277 458 A HN 0.798 nan 8.150 nan 0.000 0.413 459 I N 0.420 120.974 120.570 -0.027 0.000 2.722 459 I HA 0.680 3.575 4.170 -2.125 0.000 0.295 459 I C -1.045 175.146 176.117 0.125 0.000 1.161 459 I CA -0.080 61.327 61.300 0.179 0.000 1.032 459 I CB 2.418 40.491 38.000 0.121 0.000 1.244 459 I HN 0.600 nan 8.210 nan 0.000 0.421 460 T N 7.815 122.497 114.554 0.213 0.000 2.792 460 T HA 0.586 3.661 4.350 -2.125 0.000 0.280 460 T C -0.456 174.063 174.700 -0.302 0.000 0.990 460 T CA -0.229 61.855 62.100 -0.027 0.000 0.960 460 T CB 0.938 69.816 68.868 0.017 0.000 0.939 460 T HN 0.305 nan 8.240 nan 0.000 0.439 461 I N 4.049 124.339 120.570 -0.466 0.000 2.354 461 I HA 0.414 3.309 4.170 -2.125 0.000 0.286 461 I C -0.493 175.285 176.117 -0.565 0.000 1.007 461 I CA -0.687 60.349 61.300 -0.440 0.000 1.167 461 I CB 0.760 38.478 38.000 -0.470 0.000 1.320 461 I HN 0.462 nan 8.210 nan 0.000 0.458 462 F N 6.553 126.406 119.950 -0.162 0.000 2.362 462 F HA 0.438 3.696 4.527 -2.115 0.000 0.311 462 F C -1.867 173.787 175.800 -0.243 0.000 1.161 462 F CA -2.276 55.549 58.000 -0.292 0.000 1.085 462 F CB -0.162 38.685 39.000 -0.254 0.000 1.311 462 F HN 0.212 nan 8.300 nan 0.000 0.524 463 P HA 0.000 nan 4.420 nan 0.000 0.266 463 P C -0.963 176.316 177.300 -0.035 0.000 1.195 463 P CA -0.153 62.800 63.100 -0.245 0.000 0.768 463 P CB 0.244 31.634 31.700 -0.517 0.000 0.838 464 Q N 2.981 122.742 119.800 -0.065 0.000 2.492 464 Q HA 0.152 3.217 4.340 -2.125 0.000 0.238 464 Q C 0.150 176.059 176.000 -0.152 0.000 1.045 464 Q CA -0.564 55.012 55.803 -0.378 0.000 0.934 464 Q CB 0.731 28.959 28.738 -0.851 0.000 1.276 464 Q HN 0.327 nan 8.270 nan 0.000 0.521 465 R N 0.289 120.686 120.500 -0.171 0.000 2.590 465 R HA 0.034 3.099 4.340 -2.125 0.000 0.274 465 R C 0.236 176.502 176.300 -0.055 0.000 1.061 465 R CA 0.920 56.993 56.100 -0.045 0.000 1.081 465 R CB 0.579 30.847 30.300 -0.054 0.000 0.984 465 R HN 0.969 nan 8.270 nan 0.000 0.448 466 T N -0.709 113.848 114.554 0.006 0.000 3.556 466 T HA -0.001 3.074 4.350 -2.125 0.000 0.204 466 T C 0.960 175.659 174.700 -0.001 0.000 0.896 466 T CA 0.257 62.348 62.100 -0.016 0.000 1.380 466 T CB -0.310 68.540 68.868 -0.031 0.000 1.584 466 T HN 0.716 nan 8.240 nan 0.000 0.411 467 D N 1.019 121.436 120.400 0.028 0.000 2.339 467 D HA 0.247 3.612 4.640 -2.125 0.000 0.217 467 D C 1.621 177.965 176.300 0.074 0.000 1.050 467 D CA 0.684 54.715 54.000 0.051 0.000 0.856 467 D CB -0.497 40.342 40.800 0.066 0.000 0.922 467 D HN 0.960 nan 8.370 nan 0.000 0.518 468 G N 0.996 109.845 108.800 0.081 0.000 2.162 468 G HA2 -0.364 2.321 3.960 -2.125 0.000 0.260 468 G HA3 -0.364 2.321 3.960 -2.125 0.000 0.260 468 G C 0.937 175.881 174.900 0.073 0.000 0.976 468 G CA 0.545 45.683 45.100 0.064 0.000 0.655 468 G HN 0.476 nan 8.290 nan 0.000 0.533 469 K N -0.754 119.728 120.400 0.136 0.000 2.358 469 K HA 0.274 3.319 4.320 -2.125 0.000 0.200 469 K C 0.551 177.067 176.600 -0.139 0.000 1.030 469 K CA 0.171 56.481 56.287 0.037 0.000 1.097 469 K CB 0.418 32.942 32.500 0.040 0.000 0.862 469 K HN 0.500 nan 8.250 nan 0.000 0.534 470 H N 0.025 119.098 119.070 0.005 0.000 2.651 470 H HA 0.183 3.463 4.556 -2.126 0.000 0.241 470 H C -1.163 174.149 175.328 -0.027 0.000 1.225 470 H CA -0.874 55.159 56.048 -0.025 0.000 0.942 470 H CB 0.184 29.950 29.762 0.006 0.000 1.996 470 H HN -0.019 nan 8.280 nan 0.000 0.600 471 D N 0.483 120.922 120.400 0.065 0.000 2.455 471 D HA 0.013 3.378 4.640 -2.125 0.000 0.241 471 D C -0.053 176.256 176.300 0.016 0.000 1.138 471 D CA 0.397 54.456 54.000 0.097 0.000 0.877 471 D CB 0.450 41.287 40.800 0.062 0.000 1.187 471 D HN 0.113 nan 8.370 nan 0.000 0.451 472 F N 2.507 122.485 119.950 0.047 0.000 2.410 472 F HA 0.377 3.625 4.527 -2.133 0.000 0.348 472 F C 1.020 176.838 175.800 0.029 0.000 1.106 472 F CA -0.158 57.851 58.000 0.015 0.000 1.163 472 F CB 0.704 39.714 39.000 0.018 0.000 1.129 472 F HN -0.131 nan 8.300 nan 0.000 0.516 473 R N 1.923 122.514 120.500 0.153 0.000 2.604 473 R HA 0.489 3.554 4.340 -2.125 0.000 0.281 473 R C -1.656 174.767 176.300 0.206 0.000 1.020 473 R CA -0.947 55.255 56.100 0.171 0.000 0.899 473 R CB 1.959 32.356 30.300 0.163 0.000 1.205 473 R HN 0.362 nan 8.270 nan 0.000 0.450 474 V N 3.112 123.130 119.914 0.173 0.000 2.406 474 V HA 0.151 2.996 4.120 -2.125 0.000 0.272 474 V C 0.371 176.642 176.094 0.295 0.000 1.043 474 V CA -0.362 62.053 62.300 0.192 0.000 0.915 474 V CB 1.133 33.009 31.823 0.088 0.000 0.988 474 V HN 0.734 nan 8.190 nan 0.000 0.466 475 W N 2.253 123.605 121.300 0.087 0.000 2.584 475 W HA 0.087 3.488 4.660 -2.098 0.000 0.264 475 W C 0.994 177.572 176.519 0.098 0.000 1.264 475 W CA -0.567 56.915 57.345 0.228 0.000 1.306 475 W CB -0.676 29.067 29.460 0.472 0.000 1.110 475 W HN 0.518 nan 8.180 nan 0.000 0.606 476 N N -0.022 118.716 118.700 0.063 0.000 2.453 476 N HA 0.001 3.466 4.740 -2.125 0.000 0.253 476 N C 1.350 176.702 175.510 -0.265 0.000 1.252 476 N CA 0.904 53.683 53.050 -0.451 0.000 0.917 476 N CB 0.698 39.008 38.487 -0.295 0.000 1.117 476 N HN -0.121 nan 8.380 nan 0.000 0.442 477 S N 0.445 115.961 115.700 -0.305 0.000 2.414 477 S HA -0.013 3.182 4.470 -2.125 0.000 0.227 477 S C 0.290 174.790 174.600 -0.167 0.000 1.022 477 S CA 0.603 58.706 58.200 -0.160 0.000 0.958 477 S CB 0.048 63.197 63.200 -0.085 0.000 0.797 477 S HN 0.637 nan 8.310 nan 0.000 0.493 478 Q N -0.590 119.090 119.800 -0.200 0.000 2.421 478 Q HA 0.524 3.589 4.340 -2.125 0.000 0.280 478 Q C 0.210 176.065 176.000 -0.242 0.000 1.085 478 Q CA -0.517 55.161 55.803 -0.208 0.000 0.807 478 Q CB 2.059 30.713 28.738 -0.139 0.000 1.405 478 Q HN 0.094 nan 8.270 nan 0.000 0.419 479 L N 0.644 121.720 121.223 -0.246 0.000 2.079 479 L HA -0.037 3.028 4.340 -2.125 0.000 0.210 479 L C 0.498 177.209 176.870 -0.265 0.000 1.081 479 L CA 1.374 56.082 54.840 -0.219 0.000 0.752 479 L CB -0.055 41.871 42.059 -0.220 0.000 0.896 479 L HN 0.501 nan 8.230 nan 0.000 0.433 480 I N -0.163 120.162 120.570 -0.408 0.000 2.410 480 I HA 0.341 3.236 4.170 -2.125 0.000 0.286 480 I C -0.262 175.273 176.117 -0.970 0.000 1.009 480 I CA -0.213 60.691 61.300 -0.661 0.000 1.111 480 I CB 1.357 38.889 38.000 -0.780 0.000 1.262 480 I HN 0.056 nan 8.210 nan 0.000 0.443 481 R N 4.271 124.349 120.500 -0.704 0.000 2.764 481 R HA 0.515 3.580 4.340 -2.125 0.000 0.270 481 R C -1.674 174.405 176.300 -0.367 0.000 1.014 481 R CA -1.071 54.721 56.100 -0.513 0.000 0.904 481 R CB 2.433 32.626 30.300 -0.179 0.000 1.236 481 R HN 0.366 nan 8.270 nan 0.000 0.466 482 Y N 0.288 120.629 120.300 0.069 0.000 2.334 482 Y HA 0.446 3.722 4.550 -2.124 0.000 0.328 482 Y C 0.837 176.811 175.900 0.123 0.000 1.130 482 Y CA -0.777 57.416 58.100 0.154 0.000 1.163 482 Y CB 1.673 40.318 38.460 0.308 0.000 1.207 482 Y HN 0.658 nan 8.280 nan 0.000 0.471 483 A N 1.918 124.907 122.820 0.281 0.000 2.492 483 A HA 0.504 3.549 4.320 -2.125 0.000 0.236 483 A C 0.492 177.988 177.584 -0.146 0.000 1.078 483 A CA 0.482 52.532 52.037 0.021 0.000 0.773 483 A CB -0.293 18.751 19.000 0.073 0.000 1.023 483 A HN 0.912 nan 8.150 nan 0.000 0.504 484 G N -0.315 108.236 108.800 -0.416 0.000 2.732 484 G HA2 0.575 3.260 3.960 -2.125 0.000 0.295 484 G HA3 0.575 3.260 3.960 -2.125 0.000 0.295 484 G C -1.425 173.204 174.900 -0.453 0.000 1.456 484 G CA -0.323 44.582 45.100 -0.325 0.000 1.050 484 G HN 0.547 nan 8.290 nan 0.000 0.525 485 Y N 0.991 121.311 120.300 0.034 0.000 2.391 485 Y HA 0.477 3.751 4.550 -2.127 0.000 0.341 485 Y C 0.585 176.486 175.900 0.003 0.000 0.965 485 Y CA -1.033 57.082 58.100 0.026 0.000 1.067 485 Y CB 2.335 40.811 38.460 0.026 0.000 1.199 485 Y HN 0.230 nan 8.280 nan 0.000 0.450 486 K N 3.194 123.676 120.400 0.138 0.000 2.276 486 K HA 0.276 3.321 4.320 -2.125 0.000 0.283 486 K C -0.599 176.044 176.600 0.070 0.000 1.044 486 K CA -0.360 55.972 56.287 0.075 0.000 0.944 486 K CB 0.920 33.447 32.500 0.044 0.000 1.012 486 K HN 0.724 nan 8.250 nan 0.000 0.472 487 Q N 2.145 121.971 119.800 0.044 0.000 2.297 487 Q HA 0.197 3.262 4.340 -2.125 0.000 0.268 487 Q C -1.747 174.260 176.000 0.011 0.000 1.045 487 Q CA -2.109 53.709 55.803 0.025 0.000 0.861 487 Q CB 1.516 30.266 28.738 0.020 0.000 1.344 487 Q HN 0.276 nan 8.270 nan 0.000 0.452 488 P HA -0.248 nan 4.420 nan 0.000 0.216 488 P C 0.600 177.898 177.300 -0.003 0.000 1.157 488 P CA 1.563 64.661 63.100 -0.004 0.000 0.880 488 P CB 0.218 31.912 31.700 -0.011 0.000 0.791 489 D N -1.541 118.857 120.400 -0.003 0.000 2.158 489 D HA -0.141 3.224 4.640 -2.125 0.000 0.197 489 D C 1.533 177.834 176.300 0.001 0.000 0.995 489 D CA 2.171 56.169 54.000 -0.002 0.000 0.846 489 D CB -0.733 40.066 40.800 -0.003 0.000 0.941 489 D HN 0.241 nan 8.370 nan 0.000 0.456 490 G N -1.242 107.561 108.800 0.005 0.000 2.195 490 G HA2 -0.252 2.433 3.960 -2.125 0.000 0.224 490 G HA3 -0.252 2.433 3.960 -2.125 0.000 0.224 490 G C 0.536 175.441 174.900 0.009 0.000 0.990 490 G CA 0.728 45.832 45.100 0.007 0.000 0.639 490 G HN 0.754 nan 8.290 nan 0.000 0.514 491 S N -0.524 115.181 115.700 0.009 0.000 2.632 491 S HA 0.753 3.948 4.470 -2.125 0.000 0.267 491 S C 0.054 174.662 174.600 0.014 0.000 1.193 491 S CA 0.557 58.762 58.200 0.009 0.000 1.003 491 S CB 1.613 64.817 63.200 0.006 0.000 1.073 491 S HN 0.650 nan 8.310 nan 0.000 0.553 492 T N 1.156 115.714 114.554 0.007 0.000 2.848 492 T HA 0.517 3.592 4.350 -2.125 0.000 0.285 492 T C -1.037 173.668 174.700 0.009 0.000 0.995 492 T CA -0.488 61.618 62.100 0.010 0.000 0.970 492 T CB 1.173 70.030 68.868 -0.018 0.000 0.976 492 T HN 0.572 nan 8.240 nan 0.000 0.441 493 L N 3.771 125.033 121.223 0.065 0.000 2.289 493 L HA 0.716 3.781 4.340 -2.125 0.000 0.285 493 L C 0.808 177.724 176.870 0.077 0.000 1.049 493 L CA 1.225 56.114 54.840 0.082 0.000 0.804 493 L CB -0.059 42.080 42.059 0.133 0.000 1.195 493 L HN 0.979 nan 8.230 nan 0.000 0.428 494 G N 3.996 112.774 108.800 -0.037 0.000 2.498 494 G HA2 -0.265 2.420 3.960 -2.125 0.000 0.245 494 G HA3 -0.265 2.420 3.960 -2.125 0.000 0.245 494 G C -0.599 174.020 174.900 -0.468 0.000 1.204 494 G CA 0.103 45.133 45.100 -0.116 0.000 0.933 494 G HN 0.860 nan 8.290 nan 0.000 0.574 495 D N 1.808 122.035 120.400 -0.288 0.000 2.380 495 D HA 0.542 3.907 4.640 -2.125 0.000 0.230 495 D C -0.905 175.309 176.300 -0.143 0.000 1.154 495 D CA -1.941 51.861 54.000 -0.330 0.000 0.859 495 D CB 1.342 42.246 40.800 0.173 0.000 1.045 495 D HN 0.002 nan 8.370 nan 0.000 0.495 496 P HA -0.053 nan 4.420 nan 0.000 0.220 496 P C 0.982 178.282 177.300 -0.001 0.000 1.148 496 P CA 0.779 63.841 63.100 -0.062 0.000 0.803 496 P CB 0.211 31.878 31.700 -0.055 0.000 0.782 497 A N -0.268 122.572 122.820 0.034 0.000 2.076 497 A HA -0.161 2.884 4.320 -2.125 0.000 0.220 497 A C 1.699 179.336 177.584 0.088 0.000 1.160 497 A CA 1.529 53.613 52.037 0.078 0.000 0.653 497 A CB -0.973 18.098 19.000 0.117 0.000 0.801 497 A HN 0.159 nan 8.150 nan 0.000 0.455 498 N N -0.759 117.985 118.700 0.072 0.000 2.204 498 N HA 0.142 3.607 4.740 -2.125 0.000 0.219 498 N C 1.127 176.659 175.510 0.036 0.000 1.151 498 N CA 0.197 53.300 53.050 0.088 0.000 0.867 498 N CB 0.603 39.154 38.487 0.106 0.000 1.043 498 N HN 0.186 nan 8.380 nan 0.000 0.516 499 V N 1.192 121.104 119.914 -0.003 0.000 2.287 499 V HA -0.288 2.557 4.120 -2.125 0.000 0.248 499 V C 2.607 178.675 176.094 -0.044 0.000 1.053 499 V CA 1.943 64.219 62.300 -0.040 0.000 1.027 499 V CB -0.340 31.472 31.823 -0.019 0.000 0.646 499 V HN 0.383 nan 8.190 nan 0.000 0.447 500 Q N -1.012 118.770 119.800 -0.030 0.000 2.046 500 Q HA -0.236 2.829 4.340 -2.125 0.000 0.200 500 Q C 2.178 178.059 176.000 -0.198 0.000 0.975 500 Q CA 2.189 57.928 55.803 -0.108 0.000 0.836 500 Q CB -0.260 28.416 28.738 -0.103 0.000 0.896 500 Q HN 0.600 nan 8.270 nan 0.000 0.428 501 F N 1.102 120.886 119.950 -0.277 0.000 2.095 501 F HA -0.206 3.041 4.527 -2.132 0.000 0.298 501 F C 2.134 177.816 175.800 -0.196 0.000 1.104 501 F CA 2.055 59.873 58.000 -0.302 0.000 1.232 501 F CB -0.601 38.314 39.000 -0.142 0.000 0.987 501 F HN 0.051 nan 8.300 nan 0.000 0.475 502 T N 0.165 114.651 114.554 -0.114 0.000 2.737 502 T HA -0.242 2.833 4.350 -2.125 0.000 0.269 502 T C 1.717 176.344 174.700 -0.123 0.000 1.040 502 T CA 1.926 63.936 62.100 -0.151 0.000 1.142 502 T CB -0.393 68.372 68.868 -0.171 0.000 0.861 502 T HN 0.452 nan 8.240 nan 0.000 0.456 503 E N 0.397 120.515 120.200 -0.136 0.000 2.107 503 E HA -0.002 3.074 4.350 -2.125 0.000 0.191 503 E C 2.210 178.718 176.600 -0.153 0.000 0.982 503 E CA 0.743 57.086 56.400 -0.094 0.000 0.809 503 E CB -0.251 29.396 29.700 -0.088 0.000 0.756 503 E HN 0.493 nan 8.360 nan 0.000 0.459 504 I N 0.904 121.308 120.570 -0.277 0.000 2.226 504 I HA -0.315 2.581 4.170 -2.125 0.000 0.245 504 I C 2.455 178.402 176.117 -0.285 0.000 1.100 504 I CA 0.703 61.832 61.300 -0.286 0.000 1.374 504 I CB -0.311 37.472 38.000 -0.361 0.000 1.057 504 I HN 0.214 nan 8.210 nan 0.000 0.413 505 C N 0.768 119.820 119.300 -0.414 0.000 2.432 505 C HA -0.153 3.032 4.460 -2.125 0.000 0.277 505 C C 2.741 177.732 174.990 0.002 0.000 1.249 505 C CA 0.679 59.520 59.018 -0.294 0.000 1.725 505 C CB -0.850 26.618 27.740 -0.453 0.000 2.028 505 C HN 0.436 nan 8.230 nan 0.000 0.477 506 I N 0.984 121.602 120.570 0.079 0.000 2.226 506 I HA -0.251 2.644 4.170 -2.125 0.000 0.245 506 I C 2.841 178.962 176.117 0.006 0.000 1.100 506 I CA 1.724 63.091 61.300 0.112 0.000 1.374 506 I CB -0.717 37.353 38.000 0.117 0.000 1.057 506 I HN 0.491 nan 8.210 nan 0.000 0.413 507 Q N 0.714 120.481 119.800 -0.054 0.000 2.437 507 Q HA -0.199 2.866 4.340 -2.125 0.000 0.210 507 Q C 1.547 177.480 176.000 -0.111 0.000 0.972 507 Q CA 1.062 56.808 55.803 -0.095 0.000 0.903 507 Q CB 0.065 28.723 28.738 -0.133 0.000 0.967 507 Q HN 0.508 nan 8.270 nan 0.000 0.486 508 Q N -0.513 119.233 119.800 -0.090 0.000 2.392 508 Q HA 0.136 3.201 4.340 -2.125 0.000 0.203 508 Q C 0.825 176.795 176.000 -0.049 0.000 0.917 508 Q CA 0.911 56.664 55.803 -0.083 0.000 0.939 508 Q CB 1.035 29.713 28.738 -0.101 0.000 1.063 508 Q HN 0.629 nan 8.270 nan 0.000 0.516 509 G N 0.133 108.926 108.800 -0.012 0.000 2.154 509 G HA2 -0.211 2.474 3.960 -2.125 0.000 0.186 509 G HA3 -0.211 2.474 3.960 -2.125 0.000 0.186 509 G C -0.479 174.458 174.900 0.061 0.000 1.000 509 G CA -0.190 44.910 45.100 -0.001 0.000 0.664 509 G HN 0.276 nan 8.290 nan 0.000 0.513 510 W N 2.628 123.869 121.300 -0.098 0.000 2.210 510 W HA 0.569 3.949 4.660 -2.133 0.000 0.330 510 W C 0.433 176.929 176.519 -0.039 0.000 1.334 510 W CA -0.196 57.105 57.345 -0.073 0.000 1.227 510 W CB 0.551 29.967 29.460 -0.073 0.000 1.178 510 W HN 0.062 nan 8.180 nan 0.000 0.560 511 K N 6.041 126.133 120.400 -0.513 0.000 2.268 511 K HA 0.504 3.549 4.320 -2.125 0.000 0.276 511 K C -0.132 175.836 176.600 -1.052 0.000 1.080 511 K CA -0.522 55.437 56.287 -0.547 0.000 0.910 511 K CB 0.677 32.984 32.500 -0.322 0.000 1.163 511 K HN 0.471 nan 8.250 nan 0.000 0.465 512 A N 4.392 126.658 122.820 -0.924 0.000 2.362 512 A HA 0.268 3.313 4.320 -2.125 0.000 0.276 512 A C -1.601 175.675 177.584 -0.513 0.000 1.153 512 A CA -1.243 50.194 52.037 -0.999 0.000 0.813 512 A CB 0.178 19.000 19.000 -0.296 0.000 1.081 512 A HN 0.481 nan 8.150 nan 0.000 0.507 513 P HA -0.084 nan 4.420 nan 0.000 0.225 513 P C -0.165 177.006 177.300 -0.216 0.000 1.148 513 P CA 0.320 63.305 63.100 -0.191 0.000 0.779 513 P CB -0.005 31.666 31.700 -0.048 0.000 0.780 514 R N -1.249 119.042 120.500 -0.350 0.000 3.205 514 R HA -0.096 2.969 4.340 -2.125 0.000 0.249 514 R C 0.596 176.716 176.300 -0.300 0.000 0.937 514 R CA 0.349 56.003 56.100 -0.743 0.000 0.641 514 R CB -2.563 27.317 30.300 -0.700 0.000 1.114 514 R HN 0.359 nan 8.270 nan 0.000 0.451 515 G N -0.565 108.229 108.800 -0.009 0.000 3.013 515 G HA2 0.447 3.132 3.960 -2.125 0.000 0.278 515 G HA3 0.447 3.132 3.960 -2.125 0.000 0.278 515 G C 0.161 175.154 174.900 0.156 0.000 1.353 515 G CA -0.687 44.460 45.100 0.078 0.000 1.043 515 G HN 0.208 nan 8.290 nan 0.000 0.523 516 R N -1.487 119.039 120.500 0.044 0.000 2.210 516 R HA 0.202 3.267 4.340 -2.125 0.000 0.203 516 R C -0.092 175.904 176.300 -0.507 0.000 1.010 516 R CA 0.591 56.583 56.100 -0.179 0.000 1.008 516 R CB -0.035 30.113 30.300 -0.253 0.000 0.923 516 R HN 0.362 nan 8.270 nan 0.000 0.469 517 F N 1.057 121.042 119.950 0.058 0.000 2.577 517 F HA 0.271 3.522 4.527 -2.127 0.000 0.342 517 F C -1.063 174.824 175.800 0.144 0.000 1.479 517 F CA -1.078 56.782 58.000 -0.233 0.000 1.110 517 F CB 0.936 39.586 39.000 -0.583 0.000 1.306 517 F HN -0.238 nan 8.300 nan 0.000 0.554 518 D N 1.714 122.392 120.400 0.465 0.000 2.316 518 D HA 0.176 3.541 4.640 -2.125 0.000 0.245 518 D C 0.216 176.859 176.300 0.572 0.000 1.171 518 D CA 0.077 54.388 54.000 0.519 0.000 0.856 518 D CB 2.052 43.199 40.800 0.578 0.000 1.090 518 D HN -0.043 nan 8.370 nan 0.000 0.476 519 V N 3.861 124.060 119.914 0.475 0.000 2.509 519 V HA -0.066 2.779 4.120 -2.125 0.000 0.297 519 V C 1.084 177.276 176.094 0.163 0.000 1.014 519 V CA -0.088 62.355 62.300 0.238 0.000 1.127 519 V CB -0.010 31.896 31.823 0.139 0.000 0.925 519 V HN 0.359 nan 8.190 nan 0.000 0.480 520 L N 8.484 129.691 121.223 -0.027 0.000 2.467 520 L HA 0.267 3.332 4.340 -2.125 0.000 0.270 520 L C -1.651 175.055 176.870 -0.273 0.000 1.205 520 L CA -1.334 53.349 54.840 -0.262 0.000 0.828 520 L CB 0.556 42.531 42.059 -0.140 0.000 1.101 520 L HN 0.483 nan 8.230 nan 0.000 0.479 521 P HA 0.167 nan 4.420 nan 0.000 0.274 521 P C -0.916 176.319 177.300 -0.109 0.000 1.256 521 P CA -0.414 62.491 63.100 -0.326 0.000 0.795 521 P CB 0.718 32.054 31.700 -0.607 0.000 1.038 522 L N 0.854 122.092 121.223 0.024 0.000 2.350 522 L HA 0.394 3.459 4.340 -2.125 0.000 0.275 522 L C 0.490 177.431 176.870 0.120 0.000 1.099 522 L CA -0.575 54.341 54.840 0.127 0.000 0.808 522 L CB 0.419 42.605 42.059 0.212 0.000 1.149 522 L HN 0.221 nan 8.230 nan 0.000 0.442 523 L N 4.978 126.300 121.223 0.166 0.000 2.345 523 L HA 0.509 3.574 4.340 -2.125 0.000 0.274 523 L C -1.020 175.845 176.870 -0.009 0.000 0.999 523 L CA -0.344 54.509 54.840 0.022 0.000 0.849 523 L CB 1.317 43.405 42.059 0.049 0.000 1.220 523 L HN 0.502 nan 8.230 nan 0.000 0.422 524 L N 4.361 125.559 121.223 -0.043 0.000 2.333 524 L HA 0.489 3.554 4.340 -2.125 0.000 0.280 524 L C -0.413 176.366 176.870 -0.152 0.000 1.004 524 L CA -0.416 54.413 54.840 -0.019 0.000 0.820 524 L CB 2.108 44.219 42.059 0.087 0.000 1.247 524 L HN 0.558 nan 8.230 nan 0.000 0.416 525 Q N 3.007 122.718 119.800 -0.148 0.000 2.333 525 Q HA 0.702 3.767 4.340 -2.125 0.000 0.265 525 Q C -1.307 174.558 176.000 -0.225 0.000 0.989 525 Q CA -0.576 55.102 55.803 -0.207 0.000 0.842 525 Q CB 2.101 30.789 28.738 -0.084 0.000 1.262 525 Q HN 0.766 nan 8.270 nan 0.000 0.451 526 A N 4.244 126.870 122.820 -0.323 0.000 2.318 526 A HA 0.348 3.393 4.320 -2.125 0.000 0.324 526 A C 0.248 177.398 177.584 -0.724 0.000 1.170 526 A CA -0.390 51.276 52.037 -0.618 0.000 0.810 526 A CB 0.675 19.518 19.000 -0.262 0.000 1.198 526 A HN 1.133 nan 8.150 nan 0.000 0.484 527 N N 0.896 118.809 118.700 -1.311 0.000 2.693 527 N HA -0.275 3.190 4.740 -2.125 0.000 0.249 527 N C 1.007 176.340 175.510 -0.296 0.000 1.119 527 N CA 1.502 54.178 53.050 -0.623 0.000 0.717 527 N CB -0.556 37.769 38.487 -0.271 0.000 1.071 527 N HN 2.144 nan 8.380 nan 0.000 0.555 528 G N -1.525 107.092 108.800 -0.305 0.000 2.175 528 G HA2 -0.284 2.401 3.960 -2.125 0.000 0.244 528 G HA3 -0.284 2.401 3.960 -2.125 0.000 0.244 528 G C 0.167 174.994 174.900 -0.121 0.000 0.982 528 G CA 0.359 45.344 45.100 -0.190 0.000 0.641 528 G HN 0.522 nan 8.290 nan 0.000 0.527 529 N N 1.279 119.874 118.700 -0.175 0.000 2.317 529 N HA 0.250 3.715 4.740 -2.125 0.000 0.245 529 N C -0.084 175.305 175.510 -0.202 0.000 1.294 529 N CA -0.098 52.881 53.050 -0.118 0.000 0.924 529 N CB 0.254 38.673 38.487 -0.114 0.000 1.186 529 N HN 0.207 nan 8.380 nan 0.000 0.495 530 D N 1.198 121.512 120.400 -0.142 0.000 2.423 530 D HA 0.112 3.477 4.640 -2.125 0.000 0.238 530 D C -1.845 174.200 176.300 -0.426 0.000 1.142 530 D CA -0.368 53.447 54.000 -0.309 0.000 0.884 530 D CB 0.107 40.874 40.800 -0.054 0.000 1.199 530 D HN 0.276 nan 8.370 nan 0.000 0.438 531 P HA 0.199 nan 4.420 nan 0.000 0.277 531 P C -0.680 176.385 177.300 -0.392 0.000 1.240 531 P CA -0.306 62.409 63.100 -0.642 0.000 0.798 531 P CB 1.201 32.140 31.700 -1.268 0.000 0.979 532 E N 0.668 120.693 120.200 -0.292 0.000 2.238 532 E HA 0.437 3.512 4.350 -2.125 0.000 0.267 532 E C -0.497 175.793 176.600 -0.516 0.000 0.887 532 E CA -0.950 55.234 56.400 -0.361 0.000 0.769 532 E CB 1.622 31.114 29.700 -0.346 0.000 1.187 532 E HN 0.347 nan 8.360 nan 0.000 0.416 533 L N 2.778 123.628 121.223 -0.620 0.000 2.371 533 L HA 0.418 3.483 4.340 -2.125 0.000 0.272 533 L C -0.852 175.427 176.870 -0.985 0.000 1.124 533 L CA -0.031 54.478 54.840 -0.552 0.000 0.816 533 L CB 0.252 42.119 42.059 -0.321 0.000 1.129 533 L HN 0.458 nan 8.230 nan 0.000 0.448 534 F N 0.669 120.449 119.950 -0.284 0.000 2.588 534 F HA 0.300 2.516 4.527 -3.852 0.000 0.314 534 F C -0.154 175.495 175.800 -0.252 0.000 1.134 534 F CA -0.783 56.941 58.000 -0.461 0.000 0.961 534 F CB 1.824 40.265 39.000 -0.932 0.000 1.239 534 F HN 0.288 nan 8.300 nan 0.000 0.448 535 Q N 3.117 122.912 119.800 -0.009 0.000 2.294 535 Q HA 0.501 3.566 4.340 -2.125 0.000 0.257 535 Q C -0.527 175.618 176.000 0.243 0.000 0.955 535 Q CA -0.167 55.710 55.803 0.124 0.000 0.936 535 Q CB 0.790 29.625 28.738 0.161 0.000 1.188 535 Q HN 0.537 nan 8.270 nan 0.000 0.420 536 I N 6.535 127.272 120.570 0.279 0.000 2.683 536 I HA 0.072 2.967 4.170 -2.125 0.000 0.286 536 I C -1.799 174.445 176.117 0.211 0.000 1.175 536 I CA -1.729 59.749 61.300 0.296 0.000 1.429 536 I CB 0.316 38.409 38.000 0.154 0.000 1.371 536 I HN 0.503 nan 8.210 nan 0.000 0.569 537 P HA 0.033 nan 4.420 nan 0.000 0.260 537 P C -2.005 175.356 177.300 0.101 0.000 1.185 537 P CA -0.778 62.407 63.100 0.142 0.000 0.763 537 P CB 0.116 31.884 31.700 0.114 0.000 0.776 538 P HA -0.211 nan 4.420 nan 0.000 0.217 538 P C 1.357 178.697 177.300 0.067 0.000 1.148 538 P CA 1.318 64.471 63.100 0.088 0.000 0.828 538 P CB -0.168 31.587 31.700 0.091 0.000 0.783 539 E N 0.012 120.247 120.200 0.058 0.000 2.338 539 E HA -0.122 2.953 4.350 -2.125 0.000 0.197 539 E C 1.582 178.203 176.600 0.035 0.000 1.007 539 E CA 0.941 57.367 56.400 0.043 0.000 0.849 539 E CB -0.975 28.748 29.700 0.037 0.000 0.774 539 E HN 0.322 nan 8.360 nan 0.000 0.506 540 L N 0.906 122.152 121.223 0.038 0.000 2.446 540 L HA 0.110 3.175 4.340 -2.125 0.000 0.219 540 L C 0.715 177.603 176.870 0.031 0.000 1.116 540 L CA 0.046 54.903 54.840 0.028 0.000 0.844 540 L CB 0.454 42.523 42.059 0.016 0.000 0.970 540 L HN -0.100 nan 8.230 nan 0.000 0.457 541 V N 2.422 122.358 119.914 0.038 0.000 2.284 541 V HA 0.129 2.974 4.120 -2.125 0.000 0.260 541 V C 0.083 176.208 176.094 0.052 0.000 1.084 541 V CA -0.513 61.809 62.300 0.037 0.000 0.894 541 V CB 1.037 32.878 31.823 0.030 0.000 1.119 541 V HN 0.062 nan 8.190 nan 0.000 0.484 542 L N 5.665 126.921 121.223 0.054 0.000 2.410 542 L HA 0.399 3.464 4.340 -2.125 0.000 0.273 542 L C 0.188 177.090 176.870 0.053 0.000 1.144 542 L CA 0.775 55.638 54.840 0.038 0.000 0.863 542 L CB 0.255 42.329 42.059 0.025 0.000 1.140 542 L HN 0.651 nan 8.230 nan 0.000 0.463 543 E N 3.290 123.503 120.200 0.022 0.000 2.336 543 E HA 0.618 3.693 4.350 -2.125 0.000 0.267 543 E C -1.448 175.102 176.600 -0.083 0.000 0.906 543 E CA -1.029 55.385 56.400 0.023 0.000 0.781 543 E CB 2.468 32.220 29.700 0.086 0.000 1.261 543 E HN 0.373 nan 8.360 nan 0.000 0.436 544 V N 2.856 122.698 119.914 -0.120 0.000 2.407 544 V HA 0.301 3.146 4.120 -2.125 0.000 0.291 544 V C -2.444 173.625 176.094 -0.041 0.000 1.018 544 V CA -2.098 60.084 62.300 -0.196 0.000 0.842 544 V CB 1.390 32.871 31.823 -0.570 0.000 0.996 544 V HN 0.529 nan 8.190 nan 0.000 0.426 545 P HA 0.219 nan 4.420 nan 0.000 0.271 545 P C -0.590 176.760 177.300 0.082 0.000 1.220 545 P CA -0.097 63.015 63.100 0.019 0.000 0.768 545 P CB 0.398 32.108 31.700 0.017 0.000 0.848 546 I N 4.958 125.617 120.570 0.150 0.000 2.312 546 I HA 0.271 3.166 4.170 -2.125 0.000 0.291 546 I C 1.046 177.348 176.117 0.309 0.000 1.031 546 I CA -0.235 61.215 61.300 0.250 0.000 1.293 546 I CB -0.039 38.183 38.000 0.369 0.000 1.403 546 I HN 0.419 nan 8.210 nan 0.000 0.484 547 R N 5.464 126.092 120.500 0.215 0.000 2.912 547 R HA 0.529 3.595 4.340 -2.125 0.000 0.262 547 R C -1.130 175.155 176.300 -0.025 0.000 1.057 547 R CA -0.700 55.523 56.100 0.204 0.000 0.981 547 R CB 2.123 32.546 30.300 0.205 0.000 1.201 547 R HN 0.530 nan 8.270 nan 0.000 0.484 548 H N 1.652 120.561 119.070 -0.269 0.000 2.469 548 H HA 0.298 3.579 4.556 -2.125 0.000 0.342 548 H C -1.774 173.184 175.328 -0.617 0.000 1.115 548 H CA -2.034 53.676 56.048 -0.562 0.000 1.204 548 H CB 2.478 31.832 29.762 -0.679 0.000 1.492 548 H HN 0.340 nan 8.280 nan 0.000 0.499 549 P HA -0.071 nan 4.420 nan 0.000 0.220 549 P C 0.778 177.771 177.300 -0.512 0.000 1.148 549 P CA 1.094 63.492 63.100 -1.171 0.000 0.803 549 P CB 0.814 31.720 31.700 -1.323 0.000 0.782 550 K N -1.361 118.851 120.400 -0.312 0.000 2.287 550 K HA 0.154 3.199 4.320 -2.125 0.000 0.199 550 K C 0.629 177.060 176.600 -0.282 0.000 1.061 550 K CA 0.222 56.300 56.287 -0.348 0.000 0.976 550 K CB 0.198 32.338 32.500 -0.601 0.000 0.898 550 K HN 0.149 nan 8.250 nan 0.000 0.492 551 F N 2.188 122.012 119.950 -0.211 0.000 2.350 551 F HA 0.091 3.342 4.527 -2.125 0.000 0.365 551 F C 0.838 176.351 175.800 -0.479 0.000 1.122 551 F CA -1.028 56.625 58.000 -0.578 0.000 1.139 551 F CB 1.018 39.260 39.000 -1.262 0.000 1.220 551 F HN -0.069 nan 8.300 nan 0.000 0.499 552 D N 3.509 123.862 120.400 -0.079 0.000 2.133 552 D HA -0.224 3.141 4.640 -2.125 0.000 0.195 552 D C 2.108 178.436 176.300 0.048 0.000 0.997 552 D CA 1.509 55.516 54.000 0.012 0.000 0.840 552 D CB -0.158 40.695 40.800 0.088 0.000 0.947 552 D HN 0.699 nan 8.370 nan 0.000 0.452 553 W N -0.041 121.355 121.300 0.159 0.000 2.525 553 W HA -0.067 3.317 4.660 -2.125 0.000 0.259 553 W C 1.709 178.300 176.519 0.119 0.000 1.253 553 W CA -0.280 57.121 57.345 0.093 0.000 1.262 553 W CB -1.331 28.134 29.460 0.008 0.000 1.122 553 W HN -0.106 nan 8.180 nan 0.000 0.607 554 F N 3.687 123.485 119.950 -0.252 0.000 2.091 554 F HA -0.309 2.942 4.527 -2.126 0.000 0.299 554 F C 2.846 178.703 175.800 0.095 0.000 1.103 554 F CA 3.452 61.388 58.000 -0.108 0.000 1.228 554 F CB -0.293 38.568 39.000 -0.232 0.000 0.984 554 F HN -0.141 nan 8.300 nan 0.000 0.477 555 K N -0.245 120.334 120.400 0.298 0.000 2.127 555 K HA -0.264 2.781 4.320 -2.125 0.000 0.208 555 K C 1.360 178.047 176.600 0.145 0.000 1.047 555 K CA 2.155 58.571 56.287 0.215 0.000 0.927 555 K CB -0.800 31.798 32.500 0.163 0.000 0.716 555 K HN 0.216 nan 8.250 nan 0.000 0.450 556 D N 1.078 121.565 120.400 0.144 0.000 2.350 556 D HA -0.049 3.316 4.640 -2.125 0.000 0.216 556 D C 1.819 178.159 176.300 0.067 0.000 0.968 556 D CA 0.634 54.698 54.000 0.108 0.000 0.894 556 D CB -0.044 40.830 40.800 0.124 0.000 0.909 556 D HN 0.302 nan 8.370 nan 0.000 0.520 557 L N -0.228 121.012 121.223 0.028 0.000 2.456 557 L HA -0.001 3.064 4.340 -2.125 0.000 0.224 557 L C 1.644 178.532 176.870 0.030 0.000 1.148 557 L CA 0.729 55.553 54.840 -0.027 0.000 0.825 557 L CB -0.344 41.609 42.059 -0.177 0.000 0.937 557 L HN 0.125 nan 8.230 nan 0.000 0.450 558 G N 0.163 109.001 108.800 0.064 0.000 2.143 558 G HA2 -0.267 2.418 3.960 -2.125 0.000 0.248 558 G HA3 -0.267 2.418 3.960 -2.125 0.000 0.248 558 G C 0.122 175.092 174.900 0.117 0.000 0.991 558 G CA -0.192 44.974 45.100 0.110 0.000 0.689 558 G HN 0.225 nan 8.290 nan 0.000 0.522 559 L N -0.040 121.205 121.223 0.037 0.000 2.350 559 L HA 0.712 3.777 4.340 -2.125 0.000 0.275 559 L C 0.679 177.451 176.870 -0.164 0.000 1.099 559 L CA -0.424 54.372 54.840 -0.074 0.000 0.808 559 L CB 1.412 43.426 42.059 -0.076 0.000 1.149 559 L HN 0.476 nan 8.230 nan 0.000 0.442 560 K N 1.460 121.579 120.400 -0.470 0.000 2.548 560 K HA 0.546 3.591 4.320 -2.125 0.000 0.282 560 K C -1.799 174.821 176.600 0.034 0.000 1.006 560 K CA -1.061 55.099 56.287 -0.211 0.000 0.892 560 K CB 2.394 34.712 32.500 -0.303 0.000 1.499 560 K HN 0.533 nan 8.250 nan 0.000 0.433 561 W N 1.494 122.793 121.300 -0.002 0.000 3.047 561 W HA 0.391 3.780 4.660 -2.120 0.000 0.341 561 W C -1.326 175.298 176.519 0.175 0.000 1.225 561 W CA -0.869 56.544 57.345 0.114 0.000 1.150 561 W CB 1.847 31.258 29.460 -0.081 0.000 1.470 561 W HN 0.705 nan 8.180 nan 0.000 0.578 562 Y N -0.060 120.217 120.300 -0.038 0.000 2.335 562 Y HA 0.601 3.879 4.550 -2.119 0.000 0.323 562 Y C 0.932 177.051 175.900 0.366 0.000 1.224 562 Y CA -0.342 57.777 58.100 0.032 0.000 1.241 562 Y CB 0.523 38.855 38.460 -0.213 0.000 1.235 562 Y HN 0.437 nan 8.280 nan 0.000 0.492 563 G N 1.408 110.456 108.800 0.415 0.000 2.551 563 G HA2 -0.009 2.676 3.960 -2.125 0.000 0.216 563 G HA3 -0.009 2.676 3.960 -2.125 0.000 0.216 563 G C -0.300 174.953 174.900 0.588 0.000 1.137 563 G CA 0.097 45.494 45.100 0.495 0.000 0.798 563 G HN 0.526 nan 8.290 nan 0.000 0.536 564 L N 2.367 123.896 121.223 0.511 0.000 2.277 564 L HA 0.483 3.548 4.340 -2.125 0.000 0.284 564 L C -2.359 174.664 176.870 0.254 0.000 1.028 564 L CA -2.647 52.378 54.840 0.310 0.000 0.835 564 L CB 1.757 43.924 42.059 0.181 0.000 1.215 564 L HN -0.191 nan 8.230 nan 0.000 0.425 565 P HA 0.364 nan 4.420 nan 0.000 0.287 565 P C -1.350 175.858 177.300 -0.153 0.000 1.307 565 P CA -0.298 62.679 63.100 -0.205 0.000 0.777 565 P CB 1.383 32.613 31.700 -0.783 0.000 0.883 566 A N 4.136 126.862 122.820 -0.158 0.000 2.745 566 A HA 0.386 3.431 4.320 -2.125 0.000 0.301 566 A C -0.456 176.890 177.584 -0.397 0.000 1.188 566 A CA -0.607 51.267 52.037 -0.271 0.000 0.746 566 A CB 0.635 19.492 19.000 -0.239 0.000 1.207 566 A HN 0.282 nan 8.150 nan 0.000 0.432 567 V N 2.795 122.322 119.914 -0.646 0.000 2.479 567 V HA 0.248 3.093 4.120 -2.125 0.000 0.281 567 V C 1.266 176.894 176.094 -0.777 0.000 1.031 567 V CA 1.243 63.106 62.300 -0.728 0.000 1.038 567 V CB 1.004 32.288 31.823 -0.898 0.000 0.981 567 V HN 1.085 nan 8.190 nan 0.000 0.478 568 S N 1.941 117.394 115.700 -0.412 0.000 2.666 568 S HA 0.042 3.237 4.470 -2.125 0.000 0.239 568 S C 0.842 175.365 174.600 -0.128 0.000 1.031 568 S CA 0.072 58.115 58.200 -0.261 0.000 1.015 568 S CB -0.339 62.752 63.200 -0.182 0.000 0.981 568 S HN 0.900 nan 8.310 nan 0.000 0.547 569 N N 0.444 119.068 118.700 -0.125 0.000 2.230 569 N HA 0.280 3.746 4.740 -2.125 0.000 0.202 569 N C 0.283 175.799 175.510 0.010 0.000 1.119 569 N CA -0.435 52.584 53.050 -0.052 0.000 0.851 569 N CB 0.094 38.539 38.487 -0.070 0.000 0.990 569 N HN 0.293 nan 8.380 nan 0.000 0.497 570 M N 1.115 120.738 119.600 0.039 0.000 2.371 570 M HA 0.360 3.565 4.480 -2.125 0.000 0.301 570 M C -0.698 175.718 176.300 0.192 0.000 1.173 570 M CA -0.805 54.570 55.300 0.126 0.000 1.020 570 M CB 2.113 34.815 32.600 0.170 0.000 1.490 570 M HN 0.082 nan 8.290 nan 0.000 0.485 571 L N 2.176 123.514 121.223 0.192 0.000 2.333 571 L HA 0.528 3.593 4.340 -2.125 0.000 0.280 571 L C -1.505 175.488 176.870 0.205 0.000 1.004 571 L CA -0.959 53.990 54.840 0.181 0.000 0.820 571 L CB 1.441 43.556 42.059 0.092 0.000 1.247 571 L HN 0.554 nan 8.230 nan 0.000 0.416 572 L N 4.887 126.243 121.223 0.221 0.000 2.264 572 L HA 0.449 3.514 4.340 -2.125 0.000 0.289 572 L C -0.486 176.428 176.870 0.073 0.000 1.044 572 L CA 0.324 55.193 54.840 0.048 0.000 0.807 572 L CB 1.270 43.352 42.059 0.038 0.000 1.192 572 L HN 0.686 nan 8.230 nan 0.000 0.425 573 E N 5.775 125.932 120.200 -0.072 0.000 2.145 573 E HA 0.511 3.586 4.350 -2.125 0.000 0.270 573 E C -1.456 175.085 176.600 -0.098 0.000 0.906 573 E CA -0.479 55.890 56.400 -0.052 0.000 0.761 573 E CB 0.990 30.652 29.700 -0.064 0.000 1.116 573 E HN 0.704 nan 8.360 nan 0.000 0.408 574 I N 3.297 123.816 120.570 -0.086 0.000 2.468 574 I HA 0.315 3.210 4.170 -2.125 0.000 0.285 574 I C 0.701 176.615 176.117 -0.339 0.000 1.039 574 I CA -0.603 60.531 61.300 -0.275 0.000 1.074 574 I CB 2.031 39.833 38.000 -0.330 0.000 1.228 574 I HN 0.849 nan 8.210 nan 0.000 0.436 575 G N 4.114 112.720 108.800 -0.323 0.000 2.283 575 G HA2 -0.123 2.562 3.960 -2.125 0.000 0.280 575 G HA3 -0.123 2.562 3.960 -2.125 0.000 0.280 575 G C 1.011 175.958 174.900 0.077 0.000 1.029 575 G CA 0.637 45.698 45.100 -0.065 0.000 0.840 575 G HN 1.612 nan 8.290 nan 0.000 0.505 576 G N -2.075 106.727 108.800 0.002 0.000 2.176 576 G HA2 -0.225 2.460 3.960 -2.125 0.000 0.253 576 G HA3 -0.225 2.460 3.960 -2.125 0.000 0.253 576 G C 0.427 175.287 174.900 -0.067 0.000 0.979 576 G CA 0.578 45.684 45.100 0.011 0.000 0.641 576 G HN 1.357 nan 8.290 nan 0.000 0.530 577 L N 0.586 121.708 121.223 -0.169 0.000 2.334 577 L HA 0.600 3.665 4.340 -2.125 0.000 0.277 577 L C 0.273 176.890 176.870 -0.422 0.000 1.075 577 L CA -0.585 54.037 54.840 -0.364 0.000 0.804 577 L CB 1.293 43.020 42.059 -0.552 0.000 1.174 577 L HN 0.121 nan 8.230 nan 0.000 0.438 578 E N 2.867 122.761 120.200 -0.509 0.000 2.155 578 E HA 0.349 3.425 4.350 -2.125 0.000 0.264 578 E C -1.475 174.841 176.600 -0.475 0.000 0.886 578 E CA -0.380 55.813 56.400 -0.346 0.000 0.752 578 E CB 1.506 31.102 29.700 -0.173 0.000 1.133 578 E HN 0.294 nan 8.360 nan 0.000 0.414 579 F N 1.912 121.843 119.950 -0.032 0.000 2.293 579 F HA 0.098 3.349 4.527 -2.128 0.000 0.370 579 F C 1.456 177.296 175.800 0.067 0.000 1.090 579 F CA -0.471 57.532 58.000 0.005 0.000 1.133 579 F CB 1.150 40.136 39.000 -0.023 0.000 1.360 579 F HN 0.397 nan 8.300 nan 0.000 0.489 580 S N 1.203 117.024 115.700 0.203 0.000 2.527 580 S HA 0.358 3.553 4.470 -2.125 0.000 0.222 580 S C 0.719 175.442 174.600 0.206 0.000 0.985 580 S CA 0.147 58.446 58.200 0.166 0.000 0.921 580 S CB 0.179 63.449 63.200 0.117 0.000 0.772 580 S HN 0.476 nan 8.310 nan 0.000 0.529 581 A N 1.103 124.097 122.820 0.289 0.000 2.363 581 A HA 0.601 3.646 4.320 -2.125 0.000 0.296 581 A C -0.143 177.679 177.584 0.396 0.000 1.237 581 A CA -0.678 51.559 52.037 0.333 0.000 0.773 581 A CB 0.267 19.483 19.000 0.360 0.000 1.153 581 A HN 1.007 nan 8.150 nan 0.000 0.473 582 C N 0.747 120.230 119.300 0.305 0.000 3.319 582 C HA 0.475 3.660 4.460 -2.125 0.000 0.200 582 C C -2.909 172.215 174.990 0.223 0.000 1.332 582 C CA -1.818 57.354 59.018 0.256 0.000 1.170 582 C CB -0.308 27.618 27.740 0.310 0.000 1.855 582 C HN 0.547 nan 8.230 nan 0.000 0.593 583 P HA 0.304 nan 4.420 nan 0.000 0.264 583 P C -0.570 176.731 177.300 0.002 0.000 1.193 583 P CA 0.969 64.015 63.100 -0.090 0.000 0.763 583 P CB 0.318 31.945 31.700 -0.123 0.000 0.810 584 F N -0.166 119.714 119.950 -0.116 0.000 2.588 584 F HA 0.795 4.048 4.527 -2.122 0.000 0.314 584 F C -0.504 175.200 175.800 -0.160 0.000 1.069 584 F CA -1.242 56.696 58.000 -0.103 0.000 0.931 584 F CB 1.587 40.393 39.000 -0.323 0.000 1.260 584 F HN 0.364 nan 8.300 nan 0.000 0.465 585 S N 0.054 115.827 115.700 0.121 0.000 2.556 585 S HA 0.935 4.130 4.470 -2.125 0.000 0.271 585 S C -0.697 173.863 174.600 -0.067 0.000 1.135 585 S CA -0.184 58.024 58.200 0.013 0.000 0.858 585 S CB 1.495 64.773 63.200 0.131 0.000 1.114 585 S HN 1.415 nan 8.310 nan 0.000 0.468 586 G N 0.110 108.825 108.800 -0.143 0.000 3.359 586 G HA2 0.746 3.431 3.960 -2.125 0.000 0.187 586 G HA3 0.746 3.431 3.960 -2.125 0.000 0.187 586 G C -1.487 173.418 174.900 0.009 0.000 1.294 586 G CA -0.285 44.672 45.100 -0.238 0.000 0.769 586 G HN 1.191 nan 8.290 nan 0.000 0.733 587 W N -1.425 119.873 121.300 -0.003 0.000 3.167 587 W HA 0.777 4.161 4.660 -2.126 0.000 0.324 587 W C -1.642 174.877 176.519 0.000 0.000 1.230 587 W CA -2.315 55.046 57.345 0.028 0.000 1.184 587 W CB 0.322 29.844 29.460 0.103 0.000 1.414 587 W HN 0.456 nan 8.180 nan 0.000 0.551 588 Y N 2.830 123.328 120.300 0.330 0.000 2.397 588 Y HA 0.201 3.476 4.550 -2.125 0.000 0.335 588 Y C 1.109 177.081 175.900 0.121 0.000 1.213 588 Y CA -0.301 57.870 58.100 0.118 0.000 1.391 588 Y CB 1.054 39.481 38.460 -0.055 0.000 1.293 588 Y HN 0.442 nan 8.280 nan 0.000 0.557 589 M N 2.716 122.467 119.600 0.252 0.000 2.180 589 M HA 0.257 3.462 4.480 -2.125 0.000 0.358 589 M C 1.205 177.517 176.300 0.020 0.000 1.233 589 M CA 0.148 55.530 55.300 0.137 0.000 1.114 589 M CB 1.037 33.693 32.600 0.093 0.000 1.594 589 M HN 0.916 nan 8.290 nan 0.000 0.467 590 G N 1.451 110.218 108.800 -0.055 0.000 2.469 590 G HA2 -0.271 2.414 3.960 -2.125 0.000 0.220 590 G HA3 -0.271 2.414 3.960 -2.125 0.000 0.220 590 G C 1.195 175.949 174.900 -0.243 0.000 1.136 590 G CA 1.567 46.544 45.100 -0.204 0.000 0.759 590 G HN 0.879 nan 8.290 nan 0.000 0.562 591 T N -0.596 113.860 114.554 -0.164 0.000 2.849 591 T HA -0.078 2.997 4.350 -2.125 0.000 0.270 591 T C 1.932 176.484 174.700 -0.247 0.000 1.066 591 T CA 1.640 63.602 62.100 -0.230 0.000 1.130 591 T CB -0.322 68.374 68.868 -0.286 0.000 0.864 591 T HN 0.530 nan 8.240 nan 0.000 0.481 592 E N 1.010 121.090 120.200 -0.200 0.000 2.085 592 E HA -0.076 2.999 4.350 -2.125 0.000 0.194 592 E C 2.106 178.451 176.600 -0.425 0.000 0.994 592 E CA 1.528 57.820 56.400 -0.180 0.000 0.801 592 E CB -0.375 29.368 29.700 0.071 0.000 0.743 592 E HN 0.607 nan 8.360 nan 0.000 0.453 593 I N 0.261 120.393 120.570 -0.730 0.000 2.270 593 I HA -0.068 2.827 4.170 -2.125 0.000 0.239 593 I C 2.602 178.158 176.117 -0.935 0.000 1.080 593 I CA 1.038 61.614 61.300 -1.207 0.000 1.383 593 I CB -0.486 36.612 38.000 -1.504 0.000 1.097 593 I HN 0.102 nan 8.210 nan 0.000 0.420 594 G N 0.417 108.879 108.800 -0.564 0.000 2.422 594 G HA2 -0.096 2.589 3.960 -2.125 0.000 0.218 594 G HA3 -0.096 2.589 3.960 -2.125 0.000 0.218 594 G C 1.590 176.424 174.900 -0.111 0.000 1.140 594 G CA 0.896 45.857 45.100 -0.232 0.000 0.775 594 G HN 0.228 nan 8.290 nan 0.000 0.545 595 V N 0.088 119.892 119.914 -0.182 0.000 2.490 595 V HA 0.093 2.938 4.120 -2.125 0.000 0.238 595 V C 2.766 178.795 176.094 -0.108 0.000 1.056 595 V CA 0.860 63.086 62.300 -0.124 0.000 1.075 595 V CB -0.245 31.478 31.823 -0.166 0.000 0.746 595 V HN 0.091 nan 8.190 nan 0.000 0.479 596 R N 0.655 121.058 120.500 -0.162 0.000 2.051 596 R HA -0.012 3.054 4.340 -2.125 0.000 0.225 596 R C 2.001 178.249 176.300 -0.085 0.000 1.155 596 R CA 1.442 57.471 56.100 -0.118 0.000 0.945 596 R CB -1.132 29.092 30.300 -0.126 0.000 0.840 596 R HN 0.461 nan 8.270 nan 0.000 0.432 597 D N 0.137 120.400 120.400 -0.228 0.000 2.117 597 D HA -0.157 3.208 4.640 -2.125 0.000 0.197 597 D C 2.049 178.399 176.300 0.083 0.000 0.987 597 D CA 1.320 55.196 54.000 -0.208 0.000 0.829 597 D CB -0.198 40.056 40.800 -0.909 0.000 0.961 597 D HN 0.362 nan 8.370 nan 0.000 0.460 598 Y N -0.446 119.788 120.300 -0.110 0.000 2.397 598 Y HA -0.030 3.245 4.550 -2.125 0.000 0.292 598 Y C 2.332 178.285 175.900 0.088 0.000 1.115 598 Y CA 0.175 58.289 58.100 0.024 0.000 1.208 598 Y CB 0.401 38.840 38.460 -0.035 0.000 1.046 598 Y HN 0.028 nan 8.280 nan 0.000 0.552 599 C N -1.006 118.406 119.300 0.187 0.000 3.230 599 C HA 0.157 3.342 4.460 -2.125 0.000 0.300 599 C C 0.166 175.200 174.990 0.074 0.000 1.292 599 C CA -0.727 58.364 59.018 0.121 0.000 1.707 599 C CB -0.615 27.172 27.740 0.079 0.000 2.181 599 C HN 0.228 nan 8.230 nan 0.000 0.655 600 D N 1.852 122.288 120.400 0.060 0.000 2.533 600 D HA -0.014 3.351 4.640 -2.125 0.000 0.236 600 D C 0.840 177.174 176.300 0.056 0.000 1.137 600 D CA 0.627 54.650 54.000 0.038 0.000 0.867 600 D CB 0.344 41.163 40.800 0.032 0.000 1.170 600 D HN 0.237 nan 8.370 nan 0.000 0.474 601 N N 0.225 118.947 118.700 0.037 0.000 2.137 601 N HA -0.185 3.280 4.740 -2.125 0.000 0.190 601 N C 1.251 176.784 175.510 0.038 0.000 1.017 601 N CA 1.417 54.491 53.050 0.040 0.000 0.859 601 N CB 0.101 38.605 38.487 0.029 0.000 1.002 601 N HN 0.331 nan 8.380 nan 0.000 0.428 602 S N -0.747 114.973 115.700 0.033 0.000 2.634 602 S HA 0.263 3.459 4.470 -2.125 0.000 0.221 602 S C 0.880 175.497 174.600 0.029 0.000 0.952 602 S CA -0.323 57.893 58.200 0.027 0.000 0.930 602 S CB 0.359 63.574 63.200 0.026 0.000 0.780 602 S HN 0.050 nan 8.310 nan 0.000 0.498 603 R N 0.230 120.761 120.500 0.052 0.000 2.647 603 R HA 0.395 3.460 4.340 -2.125 0.000 0.124 603 R C 0.790 177.113 176.300 0.038 0.000 1.294 603 R CA -0.492 55.650 56.100 0.072 0.000 1.060 603 R CB -1.020 29.381 30.300 0.168 0.000 1.282 603 R HN 0.291 nan 8.270 nan 0.000 0.430 604 Y N 1.488 121.898 120.300 0.184 0.000 2.421 604 Y HA -0.042 3.232 4.550 -2.126 0.000 0.292 604 Y C 0.782 176.752 175.900 0.117 0.000 1.136 604 Y CA 1.307 59.516 58.100 0.181 0.000 1.255 604 Y CB -0.196 38.448 38.460 0.306 0.000 0.991 604 Y HN 0.563 nan 8.280 nan 0.000 0.552 605 N N 0.883 119.722 118.700 0.232 0.000 2.714 605 N HA -0.220 3.245 4.740 -2.125 0.000 0.253 605 N C 0.413 176.006 175.510 0.138 0.000 1.024 605 N CA 0.343 53.480 53.050 0.146 0.000 0.726 605 N CB -1.047 37.497 38.487 0.094 0.000 0.908 605 N HN 0.612 nan 8.380 nan 0.000 0.542 606 I N -2.907 117.751 120.570 0.147 0.000 3.812 606 I HA 0.077 2.972 4.170 -2.125 0.000 0.320 606 I C 1.720 177.899 176.117 0.103 0.000 1.276 606 I CA -0.408 60.950 61.300 0.096 0.000 1.164 606 I CB -0.045 37.971 38.000 0.026 0.000 1.009 606 I HN 0.195 nan 8.210 nan 0.000 0.431 607 L N 1.123 122.431 121.223 0.141 0.000 1.989 607 L HA -0.179 2.886 4.340 -2.125 0.000 0.211 607 L C 2.715 179.742 176.870 0.262 0.000 1.071 607 L CA 1.836 56.792 54.840 0.193 0.000 0.749 607 L CB -0.499 41.659 42.059 0.165 0.000 0.890 607 L HN 0.360 nan 8.230 nan 0.000 0.431 608 E N -0.166 120.179 120.200 0.242 0.000 2.070 608 E HA -0.291 2.784 4.350 -2.125 0.000 0.197 608 E C 2.056 178.672 176.600 0.026 0.000 1.004 608 E CA 1.727 58.218 56.400 0.153 0.000 0.805 608 E CB -0.075 29.678 29.700 0.089 0.000 0.744 608 E HN 0.535 nan 8.360 nan 0.000 0.451 609 E N -0.008 120.202 120.200 0.016 0.000 2.077 609 E HA -0.166 2.909 4.350 -2.125 0.000 0.193 609 E C 2.186 178.735 176.600 -0.086 0.000 0.989 609 E CA 1.181 57.551 56.400 -0.050 0.000 0.800 609 E CB 0.089 29.764 29.700 -0.042 0.000 0.746 609 E HN 0.056 nan 8.360 nan 0.000 0.452 610 V N 1.107 121.013 119.914 -0.012 0.000 2.307 610 V HA -0.233 2.612 4.120 -2.125 0.000 0.245 610 V C 2.295 178.391 176.094 0.003 0.000 1.045 610 V CA 1.711 64.024 62.300 0.021 0.000 1.024 610 V CB -0.700 31.213 31.823 0.149 0.000 0.651 610 V HN 0.328 nan 8.190 nan 0.000 0.449 611 A N -0.494 122.375 122.820 0.082 0.000 1.986 611 A HA -0.270 2.775 4.320 -2.125 0.000 0.220 611 A C 2.297 179.805 177.584 -0.127 0.000 1.171 611 A CA 2.033 54.114 52.037 0.072 0.000 0.640 611 A CB -0.443 18.701 19.000 0.240 0.000 0.811 611 A HN 0.544 nan 8.150 nan 0.000 0.451 612 K N -0.410 119.874 120.400 -0.194 0.000 2.001 612 K HA -0.117 2.928 4.320 -2.125 0.000 0.208 612 K C 1.891 178.263 176.600 -0.380 0.000 1.048 612 K CA 1.365 57.491 56.287 -0.267 0.000 0.932 612 K CB -0.158 32.201 32.500 -0.236 0.000 0.715 612 K HN 0.243 nan 8.250 nan 0.000 0.437 613 K N 0.521 120.587 120.400 -0.557 0.000 2.209 613 K HA -0.076 2.969 4.320 -2.125 0.000 0.204 613 K C 1.818 177.802 176.600 -1.027 0.000 1.048 613 K CA 1.203 56.869 56.287 -1.036 0.000 0.940 613 K CB -0.122 31.302 32.500 -1.794 0.000 0.729 613 K HN 0.273 nan 8.250 nan 0.000 0.451 614 M N 0.489 119.740 119.600 -0.583 0.000 2.618 614 M HA -0.045 3.160 4.480 -2.125 0.000 0.240 614 M C -0.265 175.910 176.300 -0.209 0.000 1.123 614 M CA 0.276 55.398 55.300 -0.297 0.000 1.060 614 M CB -0.073 32.484 32.600 -0.070 0.000 1.535 614 M HN 0.020 nan 8.290 nan 0.000 0.507 615 D N 1.635 121.888 120.400 -0.245 0.000 2.772 615 D HA -0.165 3.200 4.640 -2.125 0.000 0.233 615 D C -0.688 175.543 176.300 -0.115 0.000 1.143 615 D CA 0.576 54.468 54.000 -0.179 0.000 0.700 615 D CB -0.955 39.751 40.800 -0.156 0.000 1.076 615 D HN 0.307 nan 8.370 nan 0.000 0.430 616 L N 0.002 121.165 121.223 -0.101 0.000 2.439 616 L HA 0.227 3.292 4.340 -2.125 0.000 0.261 616 L C 1.047 177.857 176.870 -0.101 0.000 1.153 616 L CA -0.505 54.312 54.840 -0.037 0.000 0.808 616 L CB 0.453 42.555 42.059 0.071 0.000 1.126 616 L HN -0.052 nan 8.230 nan 0.000 0.460 617 D N 1.895 122.269 120.400 -0.043 0.000 2.383 617 D HA 0.122 3.488 4.640 -2.125 0.000 0.245 617 D C 0.509 176.696 176.300 -0.189 0.000 1.263 617 D CA 0.285 54.236 54.000 -0.082 0.000 0.936 617 D CB 0.601 41.398 40.800 -0.004 0.000 1.053 617 D HN 0.338 nan 8.370 nan 0.000 0.507 618 M N 2.465 121.795 119.600 -0.451 0.000 2.505 618 M HA 0.140 3.345 4.480 -2.125 0.000 0.230 618 M C 1.754 177.804 176.300 -0.416 0.000 1.153 618 M CA -0.105 54.626 55.300 -0.949 0.000 0.997 618 M CB 0.381 32.285 32.600 -1.160 0.000 1.606 618 M HN 0.262 nan 8.290 nan 0.000 0.481 619 R N 1.733 122.129 120.500 -0.173 0.000 2.075 619 R HA -0.058 3.007 4.340 -2.125 0.000 0.232 619 R C 0.102 176.428 176.300 0.042 0.000 1.126 619 R CA 1.080 57.145 56.100 -0.058 0.000 0.963 619 R CB 0.109 30.387 30.300 -0.037 0.000 0.858 619 R HN 0.375 nan 8.270 nan 0.000 0.435 620 K N -1.083 119.389 120.400 0.121 0.000 2.422 620 K HA 0.241 3.286 4.320 -2.125 0.000 0.251 620 K C 0.441 177.209 176.600 0.280 0.000 0.933 620 K CA -0.435 55.949 56.287 0.162 0.000 0.798 620 K CB 1.832 34.393 32.500 0.101 0.000 1.238 620 K HN -0.170 nan 8.250 nan 0.000 0.428 621 T N -2.295 112.384 114.554 0.209 0.000 2.915 621 T HA -0.199 2.876 4.350 -2.125 0.000 0.269 621 T C 1.790 176.527 174.700 0.062 0.000 1.071 621 T CA 1.550 63.729 62.100 0.132 0.000 1.132 621 T CB -0.465 68.427 68.868 0.040 0.000 0.878 621 T HN 0.634 nan 8.240 nan 0.000 0.479 622 S N 1.955 117.703 115.700 0.079 0.000 2.555 622 S HA -0.031 3.164 4.470 -2.125 0.000 0.230 622 S C 2.071 176.713 174.600 0.071 0.000 0.978 622 S CA 0.682 58.913 58.200 0.052 0.000 0.934 622 S CB -0.818 62.409 63.200 0.045 0.000 0.766 622 S HN 0.746 nan 8.310 nan 0.000 0.533 623 S N 1.792 117.570 115.700 0.129 0.000 2.561 623 S HA 0.190 3.386 4.470 -2.125 0.000 0.225 623 S C 1.014 175.688 174.600 0.123 0.000 0.977 623 S CA 0.243 58.528 58.200 0.142 0.000 0.926 623 S CB -1.037 62.283 63.200 0.200 0.000 0.769 623 S HN 0.655 nan 8.310 nan 0.000 0.533 624 L N 0.527 121.780 121.223 0.050 0.000 3.843 624 L HA -0.195 2.870 4.340 -2.125 0.000 0.411 624 L C 1.755 178.617 176.870 -0.014 0.000 1.205 624 L CA 0.805 55.620 54.840 -0.042 0.000 0.945 624 L CB -2.707 39.344 42.059 -0.013 0.000 1.929 624 L HN 0.747 nan 8.230 nan 0.000 0.934 625 W N 0.395 121.709 121.300 0.023 0.000 2.338 625 W HA -0.211 3.173 4.660 -2.125 0.000 0.304 625 W C 1.780 178.320 176.519 0.035 0.000 1.212 625 W CA 1.520 58.880 57.345 0.025 0.000 1.264 625 W CB -0.813 28.653 29.460 0.010 0.000 1.142 625 W HN 0.261 nan 8.180 nan 0.000 0.512 626 K N 0.966 120.919 120.400 -0.746 0.000 2.057 626 K HA -0.177 2.868 4.320 -2.125 0.000 0.207 626 K C 1.545 178.021 176.600 -0.207 0.000 1.049 626 K CA 2.432 58.357 56.287 -0.604 0.000 0.931 626 K CB -0.350 31.641 32.500 -0.848 0.000 0.714 626 K HN 0.085 nan 8.250 nan 0.000 0.440 627 D N 0.428 120.723 120.400 -0.176 0.000 2.144 627 D HA -0.131 3.234 4.640 -2.125 0.000 0.200 627 D C 1.940 178.252 176.300 0.020 0.000 0.978 627 D CA 0.934 54.894 54.000 -0.068 0.000 0.833 627 D CB 0.007 40.770 40.800 -0.062 0.000 0.961 627 D HN 0.194 nan 8.370 nan 0.000 0.470 628 Q N 0.286 120.123 119.800 0.062 0.000 2.050 628 Q HA -0.102 2.963 4.340 -2.125 0.000 0.202 628 Q C 2.326 178.428 176.000 0.171 0.000 0.980 628 Q CA 1.377 57.255 55.803 0.125 0.000 0.840 628 Q CB -0.207 28.623 28.738 0.154 0.000 0.898 628 Q HN 0.312 nan 8.270 nan 0.000 0.424 629 A N 0.917 123.850 122.820 0.187 0.000 1.902 629 A HA -0.185 2.860 4.320 -2.125 0.000 0.217 629 A C 2.068 179.777 177.584 0.209 0.000 1.181 629 A CA 1.115 53.294 52.037 0.236 0.000 0.623 629 A CB -0.688 18.467 19.000 0.258 0.000 0.818 629 A HN 0.335 nan 8.150 nan 0.000 0.443 630 L N 0.054 121.353 121.223 0.126 0.000 2.013 630 L HA -0.182 2.883 4.340 -2.125 0.000 0.212 630 L C 2.452 179.390 176.870 0.113 0.000 1.073 630 L CA 2.170 57.066 54.840 0.094 0.000 0.753 630 L CB -0.543 41.527 42.059 0.019 0.000 0.890 630 L HN 0.190 nan 8.230 nan 0.000 0.432 631 V N -0.382 119.601 119.914 0.115 0.000 2.261 631 V HA -0.254 2.591 4.120 -2.125 0.000 0.246 631 V C 2.630 178.819 176.094 0.159 0.000 1.047 631 V CA 1.825 64.196 62.300 0.120 0.000 1.015 631 V CB -0.768 31.123 31.823 0.114 0.000 0.642 631 V HN 0.449 nan 8.190 nan 0.000 0.446 632 E N 0.125 120.469 120.200 0.240 0.000 2.070 632 E HA -0.236 2.839 4.350 -2.125 0.000 0.197 632 E C 2.125 178.903 176.600 0.298 0.000 1.004 632 E CA 1.665 58.279 56.400 0.356 0.000 0.805 632 E CB -0.528 29.462 29.700 0.483 0.000 0.744 632 E HN 0.589 nan 8.360 nan 0.000 0.451 633 I N 1.622 122.393 120.570 0.335 0.000 2.208 633 I HA -0.292 2.603 4.170 -2.125 0.000 0.245 633 I C 2.115 178.330 176.117 0.163 0.000 1.097 633 I CA 1.055 62.569 61.300 0.356 0.000 1.363 633 I CB -0.283 37.939 38.000 0.370 0.000 1.051 633 I HN 0.099 nan 8.210 nan 0.000 0.413 634 N N 0.600 119.362 118.700 0.104 0.000 2.270 634 N HA -0.052 3.413 4.740 -2.125 0.000 0.181 634 N C 1.982 177.486 175.510 -0.009 0.000 1.016 634 N CA 1.147 54.214 53.050 0.029 0.000 0.870 634 N CB 0.032 38.530 38.487 0.019 0.000 0.979 634 N HN 0.354 nan 8.380 nan 0.000 0.431 635 I N 1.499 122.051 120.570 -0.030 0.000 2.208 635 I HA -0.250 2.645 4.170 -2.125 0.000 0.245 635 I C 2.475 178.455 176.117 -0.229 0.000 1.097 635 I CA 0.951 62.168 61.300 -0.139 0.000 1.363 635 I CB -0.273 37.590 38.000 -0.227 0.000 1.051 635 I HN 0.054 nan 8.210 nan 0.000 0.413 636 A N 0.257 122.892 122.820 -0.308 0.000 1.933 636 A HA -0.140 2.905 4.320 -2.125 0.000 0.218 636 A C 2.434 179.969 177.584 -0.082 0.000 1.175 636 A CA 1.703 53.511 52.037 -0.381 0.000 0.628 636 A CB -0.885 17.631 19.000 -0.806 0.000 0.814 636 A HN 0.243 nan 8.150 nan 0.000 0.444 637 V N 0.016 119.919 119.914 -0.018 0.000 2.270 637 V HA -0.244 2.601 4.120 -2.125 0.000 0.245 637 V C 2.574 178.681 176.094 0.022 0.000 1.043 637 V CA 1.984 64.300 62.300 0.026 0.000 1.014 637 V CB -0.805 30.951 31.823 -0.111 0.000 0.645 637 V HN 0.571 nan 8.190 nan 0.000 0.447 638 L N -1.154 120.048 121.223 -0.036 0.000 2.042 638 L HA -0.236 2.829 4.340 -2.125 0.000 0.210 638 L C 2.497 179.406 176.870 0.065 0.000 1.076 638 L CA 2.104 56.939 54.840 -0.009 0.000 0.749 638 L CB -0.763 41.288 42.059 -0.014 0.000 0.893 638 L HN 0.435 nan 8.230 nan 0.000 0.432 639 Y N 0.375 120.628 120.300 -0.079 0.000 2.181 639 Y HA -0.244 3.031 4.550 -2.124 0.000 0.288 639 Y C 2.721 178.607 175.900 -0.024 0.000 1.146 639 Y CA 1.690 59.733 58.100 -0.095 0.000 1.164 639 Y CB -0.211 38.121 38.460 -0.213 0.000 0.982 639 Y HN 0.064 nan 8.280 nan 0.000 0.515 640 S N 0.135 115.833 115.700 -0.003 0.000 2.356 640 S HA -0.154 3.042 4.470 -2.125 0.000 0.223 640 S C 1.755 176.350 174.600 -0.009 0.000 1.032 640 S CA 1.502 59.680 58.200 -0.037 0.000 1.005 640 S CB -0.712 62.567 63.200 0.132 0.000 0.867 640 S HN 0.431 nan 8.310 nan 0.000 0.449 641 F N 1.978 121.871 119.950 -0.094 0.000 2.146 641 F HA -0.068 3.184 4.527 -2.126 0.000 0.298 641 F C 2.643 178.383 175.800 -0.099 0.000 1.096 641 F CA 0.962 58.926 58.000 -0.060 0.000 1.275 641 F CB -0.702 38.290 39.000 -0.013 0.000 1.008 641 F HN 0.210 nan 8.300 nan 0.000 0.480 642 Q N -0.643 119.188 119.800 0.052 0.000 2.050 642 Q HA -0.159 2.906 4.340 -2.125 0.000 0.202 642 Q C 2.366 178.282 176.000 -0.140 0.000 0.980 642 Q CA 1.862 57.637 55.803 -0.048 0.000 0.840 642 Q CB -0.400 28.305 28.738 -0.055 0.000 0.898 642 Q HN 0.237 nan 8.270 nan 0.000 0.424 643 S N 1.010 116.543 115.700 -0.278 0.000 2.399 643 S HA -0.124 3.071 4.470 -2.125 0.000 0.231 643 S C 0.847 175.331 174.600 -0.193 0.000 1.022 643 S CA 1.243 59.254 58.200 -0.315 0.000 0.983 643 S CB -0.087 62.775 63.200 -0.564 0.000 0.803 643 S HN 0.318 nan 8.310 nan 0.000 0.480 644 D N 0.403 120.702 120.400 -0.169 0.000 2.328 644 D HA 0.182 3.547 4.640 -2.125 0.000 0.221 644 D C 0.003 176.237 176.300 -0.110 0.000 1.072 644 D CA 0.117 54.033 54.000 -0.140 0.000 0.850 644 D CB -0.027 40.667 40.800 -0.176 0.000 0.922 644 D HN 0.107 nan 8.370 nan 0.000 0.516 645 K N -0.567 119.779 120.400 -0.091 0.000 3.148 645 K HA -0.135 2.910 4.320 -2.125 0.000 0.267 645 K C -0.934 175.632 176.600 -0.056 0.000 0.996 645 K CA 0.231 56.477 56.287 -0.068 0.000 0.737 645 K CB -1.612 30.849 32.500 -0.065 0.000 1.308 645 K HN 0.011 nan 8.250 nan 0.000 0.470 646 V N 0.956 120.848 119.914 -0.037 0.000 2.384 646 V HA 0.211 3.056 4.120 -2.125 0.000 0.287 646 V C 0.733 176.905 176.094 0.130 0.000 1.020 646 V CA -0.862 61.446 62.300 0.013 0.000 0.850 646 V CB 1.890 33.644 31.823 -0.116 0.000 0.987 646 V HN 0.337 nan 8.190 nan 0.000 0.436 647 T N 6.482 121.068 114.554 0.053 0.000 2.905 647 T HA 0.341 3.416 4.350 -2.125 0.000 0.299 647 T C -0.231 174.548 174.700 0.132 0.000 1.024 647 T CA 0.950 63.013 62.100 -0.062 0.000 1.151 647 T CB 0.071 68.745 68.868 -0.323 0.000 0.987 647 T HN 0.584 nan 8.240 nan 0.000 0.535 648 I N 2.289 122.887 120.570 0.047 0.000 2.908 648 I HA 0.578 3.473 4.170 -2.125 0.000 0.300 648 I C -1.516 174.649 176.117 0.081 0.000 1.385 648 I CA -0.959 60.413 61.300 0.120 0.000 1.004 648 I CB 1.928 39.928 38.000 -0.000 0.000 1.309 648 I HN 0.449 nan 8.210 nan 0.000 0.449 649 V N 5.292 125.311 119.914 0.174 0.000 2.604 649 V HA 0.478 3.323 4.120 -2.125 0.000 0.305 649 V C -1.010 175.141 176.094 0.095 0.000 1.043 649 V CA -0.286 62.104 62.300 0.150 0.000 0.888 649 V CB 2.178 34.168 31.823 0.277 0.000 0.995 649 V HN 0.874 nan 8.190 nan 0.000 0.429 650 D N 3.961 124.394 120.400 0.056 0.000 2.358 650 D HA 0.142 3.507 4.640 -2.125 0.000 0.244 650 D C 1.240 177.541 176.300 0.002 0.000 1.163 650 D CA 0.212 54.228 54.000 0.027 0.000 0.945 650 D CB 0.415 41.201 40.800 -0.023 0.000 1.152 650 D HN 0.733 nan 8.370 nan 0.000 0.451 651 H N -0.296 118.708 119.070 -0.111 0.000 2.491 651 H HA -0.111 3.170 4.556 -2.125 0.000 0.290 651 H C 1.021 176.257 175.328 -0.154 0.000 1.050 651 H CA 1.167 57.118 56.048 -0.161 0.000 1.309 651 H CB -0.546 29.070 29.762 -0.244 0.000 1.392 651 H HN 0.512 nan 8.280 nan 0.000 0.554 652 H N 0.890 119.771 119.070 -0.315 0.000 2.299 652 H HA -0.078 3.203 4.556 -2.125 0.000 0.302 652 H C 2.481 177.791 175.328 -0.031 0.000 1.078 652 H CA 1.533 57.486 56.048 -0.158 0.000 1.323 652 H CB -0.224 29.413 29.762 -0.209 0.000 1.381 652 H HN 0.410 nan 8.280 nan 0.000 0.498 653 S N 0.627 116.386 115.700 0.097 0.000 2.368 653 S HA -0.097 3.098 4.470 -2.125 0.000 0.225 653 S C 2.400 177.072 174.600 0.121 0.000 1.030 653 S CA 1.106 59.365 58.200 0.098 0.000 0.999 653 S CB -0.274 62.974 63.200 0.080 0.000 0.844 653 S HN 0.452 nan 8.310 nan 0.000 0.459 654 A N 0.828 123.721 122.820 0.122 0.000 1.930 654 A HA -0.035 3.010 4.320 -2.125 0.000 0.217 654 A C 2.467 180.154 177.584 0.172 0.000 1.175 654 A CA 2.202 54.330 52.037 0.152 0.000 0.627 654 A CB -1.451 17.629 19.000 0.135 0.000 0.815 654 A HN 0.796 nan 8.150 nan 0.000 0.443 655 T N -2.481 112.160 114.554 0.146 0.000 2.851 655 T HA -0.083 2.992 4.350 -2.125 0.000 0.262 655 T C 1.772 176.605 174.700 0.222 0.000 1.043 655 T CA 1.229 63.439 62.100 0.183 0.000 1.140 655 T CB -0.347 68.598 68.868 0.129 0.000 0.872 655 T HN 0.559 nan 8.240 nan 0.000 0.446 656 E N 1.348 121.651 120.200 0.172 0.000 2.070 656 E HA -0.188 2.887 4.350 -2.125 0.000 0.197 656 E C 2.353 179.043 176.600 0.149 0.000 1.004 656 E CA 1.619 58.108 56.400 0.148 0.000 0.805 656 E CB -0.322 29.446 29.700 0.114 0.000 0.744 656 E HN 0.550 nan 8.360 nan 0.000 0.451 657 S N 0.236 116.032 115.700 0.160 0.000 2.374 657 S HA -0.187 3.008 4.470 -2.125 0.000 0.227 657 S C 1.541 176.261 174.600 0.200 0.000 1.037 657 S CA 1.353 59.650 58.200 0.162 0.000 1.024 657 S CB -0.514 62.787 63.200 0.169 0.000 0.861 657 S HN 0.387 nan 8.310 nan 0.000 0.456 658 F N 2.193 122.212 119.950 0.115 0.000 2.171 658 F HA -0.077 3.175 4.527 -2.125 0.000 0.300 658 F C 1.867 177.766 175.800 0.165 0.000 1.090 658 F CA 0.927 59.014 58.000 0.145 0.000 1.293 658 F CB -0.237 38.830 39.000 0.111 0.000 1.013 658 F HN 0.089 nan 8.300 nan 0.000 0.486 659 I N 0.543 121.182 120.570 0.116 0.000 2.226 659 I HA -0.294 2.601 4.170 -2.125 0.000 0.245 659 I C 2.457 178.551 176.117 -0.039 0.000 1.100 659 I CA 1.404 62.719 61.300 0.025 0.000 1.374 659 I CB -1.266 36.800 38.000 0.109 0.000 1.057 659 I HN 0.205 nan 8.210 nan 0.000 0.413 660 K N 0.034 120.444 120.400 0.017 0.000 2.032 660 K HA -0.271 2.774 4.320 -2.125 0.000 0.209 660 K C 2.291 178.890 176.600 -0.001 0.000 1.048 660 K CA 1.777 58.075 56.287 0.018 0.000 0.927 660 K CB -0.267 32.265 32.500 0.054 0.000 0.712 660 K HN 0.304 nan 8.250 nan 0.000 0.441 661 H N 0.622 119.622 119.070 -0.117 0.000 2.319 661 H HA -0.090 3.191 4.556 -2.124 0.000 0.299 661 H C 2.068 177.271 175.328 -0.208 0.000 1.092 661 H CA 2.362 58.318 56.048 -0.154 0.000 1.302 661 H CB -0.157 29.493 29.762 -0.188 0.000 1.373 661 H HN 0.120 nan 8.280 nan 0.000 0.497 662 M N 0.082 119.407 119.600 -0.459 0.000 2.082 662 M HA -0.209 2.996 4.480 -2.125 0.000 0.258 662 M C 2.221 178.480 176.300 -0.070 0.000 1.069 662 M CA 2.227 57.334 55.300 -0.322 0.000 1.102 662 M CB -0.210 32.238 32.600 -0.253 0.000 1.336 662 M HN 0.469 nan 8.290 nan 0.000 0.404 663 E N -0.075 120.079 120.200 -0.078 0.000 2.077 663 E HA -0.190 2.886 4.350 -2.125 0.000 0.193 663 E C 1.720 178.316 176.600 -0.007 0.000 0.989 663 E CA 1.123 57.512 56.400 -0.019 0.000 0.800 663 E CB -0.197 29.486 29.700 -0.029 0.000 0.746 663 E HN 0.481 nan 8.360 nan 0.000 0.452 664 N N 0.990 119.657 118.700 -0.056 0.000 2.043 664 N HA -0.165 3.300 4.740 -2.125 0.000 0.193 664 N C 1.652 177.116 175.510 -0.077 0.000 1.037 664 N CA 1.037 54.059 53.050 -0.047 0.000 0.851 664 N CB -0.228 38.246 38.487 -0.022 0.000 1.027 664 N HN 0.179 nan 8.380 nan 0.000 0.422 665 E N -0.073 120.006 120.200 -0.202 0.000 2.110 665 E HA -0.145 2.930 4.350 -2.125 0.000 0.193 665 E C 1.913 178.401 176.600 -0.187 0.000 0.988 665 E CA 0.752 57.003 56.400 -0.249 0.000 0.804 665 E CB -0.379 29.049 29.700 -0.454 0.000 0.745 665 E HN 0.511 nan 8.360 nan 0.000 0.458 666 Y N 1.523 121.750 120.300 -0.122 0.000 2.200 666 Y HA -0.175 3.100 4.550 -2.125 0.000 0.290 666 Y C 2.611 178.488 175.900 -0.038 0.000 1.137 666 Y CA 1.918 59.984 58.100 -0.058 0.000 1.163 666 Y CB -0.075 38.359 38.460 -0.044 0.000 0.988 666 Y HN 0.094 nan 8.280 nan 0.000 0.518 667 R N -1.968 118.585 120.500 0.090 0.000 2.119 667 R HA -0.024 3.041 4.340 -2.125 0.000 0.222 667 R C 1.871 178.177 176.300 0.009 0.000 1.088 667 R CA 1.548 57.674 56.100 0.044 0.000 0.984 667 R CB -1.141 29.178 30.300 0.031 0.000 0.884 667 R HN 0.226 nan 8.270 nan 0.000 0.447 668 C N -0.122 119.171 119.300 -0.011 0.000 2.551 668 C HA 0.289 3.474 4.460 -2.125 0.000 0.277 668 C C 2.272 177.243 174.990 -0.032 0.000 1.349 668 C CA 0.001 59.012 59.018 -0.012 0.000 1.750 668 C CB -0.453 27.292 27.740 0.007 0.000 2.058 668 C HN 0.513 nan 8.230 nan 0.000 0.518 669 R N -0.508 119.947 120.500 -0.074 0.000 2.521 669 R HA 0.240 3.305 4.340 -2.125 0.000 0.289 669 R C 1.339 177.563 176.300 -0.126 0.000 0.936 669 R CA 0.853 56.893 56.100 -0.099 0.000 1.089 669 R CB 0.493 30.708 30.300 -0.142 0.000 1.348 669 R HN 0.438 nan 8.270 nan 0.000 0.536 670 G N 0.051 108.771 108.800 -0.135 0.000 2.143 670 G HA2 -0.186 2.499 3.960 -2.125 0.000 0.249 670 G HA3 -0.186 2.499 3.960 -2.125 0.000 0.249 670 G C 0.159 174.857 174.900 -0.336 0.000 0.981 670 G CA 0.153 45.173 45.100 -0.132 0.000 0.665 670 G HN 0.794 nan 8.290 nan 0.000 0.528 671 G N -2.419 105.985 108.800 -0.661 0.000 2.337 671 G HA2 0.533 3.218 3.960 -2.125 0.000 0.298 671 G HA3 0.533 3.218 3.960 -2.125 0.000 0.298 671 G C -0.938 173.530 174.900 -0.721 0.000 1.335 671 G CA 0.390 44.763 45.100 -1.212 0.000 0.875 671 G HN 1.863 nan 8.290 nan 0.000 0.579 672 C N 2.071 121.089 119.300 -0.471 0.000 2.833 672 C HA 0.700 3.885 4.460 -2.125 0.000 0.383 672 C C -2.576 172.348 174.990 -0.109 0.000 1.058 672 C CA -1.084 57.814 59.018 -0.200 0.000 1.259 672 C CB 1.211 28.860 27.740 -0.152 0.000 1.726 672 C HN 0.695 nan 8.230 nan 0.000 0.484 673 P HA 0.458 nan 4.420 nan 0.000 0.276 673 P C -0.773 176.426 177.300 -0.167 0.000 1.235 673 P CA 0.402 63.119 63.100 -0.637 0.000 0.772 673 P CB 1.312 32.450 31.700 -0.936 0.000 0.871 674 A N 2.447 125.237 122.820 -0.050 0.000 2.488 674 A HA 0.395 3.441 4.320 -2.125 0.000 0.295 674 A C -1.228 176.426 177.584 0.116 0.000 1.045 674 A CA -0.540 51.572 52.037 0.124 0.000 0.703 674 A CB 1.223 20.432 19.000 0.349 0.000 1.271 674 A HN 0.445 nan 8.150 nan 0.000 0.400 675 D N 2.134 122.591 120.400 0.096 0.000 2.467 675 D HA 0.157 3.522 4.640 -2.125 0.000 0.220 675 D C 0.761 177.212 176.300 0.252 0.000 1.103 675 D CA -0.485 53.601 54.000 0.144 0.000 0.886 675 D CB 0.362 41.186 40.800 0.040 0.000 1.025 675 D HN 0.616 nan 8.370 nan 0.000 0.514 676 W N 4.019 125.370 121.300 0.085 0.000 2.338 676 W HA -0.236 3.149 4.660 -2.125 0.000 0.304 676 W C 1.608 178.177 176.519 0.084 0.000 1.212 676 W CA 1.015 58.398 57.345 0.064 0.000 1.264 676 W CB 0.092 29.566 29.460 0.024 0.000 1.142 676 W HN 0.281 nan 8.180 nan 0.000 0.512 677 V N -0.106 120.143 119.914 0.559 0.000 2.453 677 V HA -0.327 2.518 4.120 -2.125 0.000 0.252 677 V C 1.527 177.748 176.094 0.212 0.000 1.068 677 V CA 2.189 64.751 62.300 0.437 0.000 1.070 677 V CB -0.894 31.189 31.823 0.434 0.000 0.664 677 V HN 0.332 nan 8.190 nan 0.000 0.461 678 W N -1.642 119.657 121.300 -0.001 0.000 2.683 678 W HA 0.241 3.625 4.660 -2.126 0.000 0.267 678 W C 2.167 178.589 176.519 -0.161 0.000 1.243 678 W CA -0.125 57.184 57.345 -0.060 0.000 1.380 678 W CB -0.217 29.232 29.460 -0.018 0.000 1.063 678 W HN 0.068 nan 8.180 nan 0.000 0.599 679 I N 0.088 120.642 120.570 -0.026 0.000 2.315 679 I HA -0.093 2.802 4.170 -2.125 0.000 0.248 679 I C 0.671 176.604 176.117 -0.308 0.000 1.117 679 I CA 0.829 61.980 61.300 -0.247 0.000 1.404 679 I CB -1.579 36.196 38.000 -0.375 0.000 1.071 679 I HN -0.400 nan 8.210 nan 0.000 0.419 680 V N 4.121 123.761 119.914 -0.457 0.000 2.485 680 V HA 0.055 2.900 4.120 -2.125 0.000 0.287 680 V C -1.893 174.025 176.094 -0.293 0.000 1.022 680 V CA -0.991 61.015 62.300 -0.490 0.000 1.067 680 V CB -0.087 31.166 31.823 -0.949 0.000 0.967 680 V HN 0.132 nan 8.190 nan 0.000 0.479 681 P HA 0.124 nan 4.420 nan 0.000 0.267 681 P C -1.863 175.314 177.300 -0.205 0.000 1.200 681 P CA -1.114 61.870 63.100 -0.194 0.000 0.772 681 P CB 0.083 31.675 31.700 -0.181 0.000 0.855 682 P HA 0.013 nan 4.420 nan 0.000 0.249 682 P C -0.071 177.120 177.300 -0.183 0.000 1.241 682 P CA 0.995 63.982 63.100 -0.187 0.000 0.781 682 P CB 0.015 31.602 31.700 -0.190 0.000 1.088 683 M N -4.456 114.999 119.600 -0.242 0.000 2.550 683 M HA 0.539 3.744 4.480 -2.125 0.000 0.292 683 M C -0.308 175.884 176.300 -0.180 0.000 1.221 683 M CA -0.619 54.554 55.300 -0.212 0.000 0.873 683 M CB 2.053 34.505 32.600 -0.246 0.000 1.727 683 M HN -0.354 nan 8.290 nan 0.000 0.459 684 S N 0.654 116.301 115.700 -0.088 0.000 3.587 684 S HA -0.178 3.017 4.470 -2.125 0.000 0.337 684 S C 1.113 175.694 174.600 -0.032 0.000 1.119 684 S CA 0.832 59.019 58.200 -0.021 0.000 0.976 684 S CB -2.034 61.221 63.200 0.090 0.000 0.922 684 S HN 1.236 nan 8.310 nan 0.000 0.503 685 G N 2.377 111.135 108.800 -0.070 0.000 2.681 685 G HA2 -0.367 2.318 3.960 -2.125 0.000 0.220 685 G HA3 -0.367 2.318 3.960 -2.125 0.000 0.220 685 G C 1.481 176.301 174.900 -0.134 0.000 1.210 685 G CA 1.748 46.826 45.100 -0.037 0.000 0.783 685 G HN 1.352 nan 8.290 nan 0.000 0.609 686 S N 0.746 116.106 115.700 -0.567 0.000 2.555 686 S HA 0.029 3.224 4.470 -2.125 0.000 0.230 686 S C 2.160 176.728 174.600 -0.053 0.000 0.978 686 S CA 1.012 58.727 58.200 -0.808 0.000 0.934 686 S CB -0.412 62.044 63.200 -1.241 0.000 0.766 686 S HN 0.798 nan 8.310 nan 0.000 0.533 687 I N 0.754 121.335 120.570 0.019 0.000 3.684 687 I HA 0.217 3.112 4.170 -2.125 0.000 0.304 687 I C 0.479 176.729 176.117 0.221 0.000 1.278 687 I CA -0.169 61.215 61.300 0.139 0.000 1.272 687 I CB -0.668 37.408 38.000 0.128 0.000 1.029 687 I HN 0.223 nan 8.210 nan 0.000 0.458 688 T N -1.508 113.176 114.554 0.216 0.000 2.902 688 T HA 0.458 3.533 4.350 -2.125 0.000 0.283 688 T C -1.592 173.289 174.700 0.301 0.000 1.009 688 T CA -1.908 60.330 62.100 0.231 0.000 1.051 688 T CB 1.662 70.619 68.868 0.148 0.000 0.999 688 T HN -0.079 nan 8.240 nan 0.000 0.474 689 P HA -0.041 nan 4.420 nan 0.000 0.223 689 P C 1.821 179.326 177.300 0.343 0.000 1.151 689 P CA 0.726 64.016 63.100 0.318 0.000 0.787 689 P CB -0.334 31.495 31.700 0.215 0.000 0.788 690 V N -3.466 116.600 119.914 0.253 0.000 2.490 690 V HA -0.213 2.632 4.120 -2.125 0.000 0.250 690 V C 2.343 178.534 176.094 0.161 0.000 1.061 690 V CA 1.246 63.660 62.300 0.189 0.000 1.064 690 V CB -2.275 29.585 31.823 0.061 0.000 0.670 690 V HN -0.107 nan 8.190 nan 0.000 0.461 691 F N 1.801 121.758 119.950 0.012 0.000 2.154 691 F HA -0.199 3.053 4.527 -2.125 0.000 0.301 691 F C 2.460 178.375 175.800 0.192 0.000 1.087 691 F CA 2.363 60.376 58.000 0.021 0.000 1.274 691 F CB -0.256 38.647 39.000 -0.161 0.000 1.009 691 F HN 0.287 nan 8.300 nan 0.000 0.485 692 H N -1.179 118.206 119.070 0.525 0.000 2.539 692 H HA 0.102 3.383 4.556 -2.125 0.000 0.269 692 H C 0.247 175.813 175.328 0.397 0.000 0.980 692 H CA 0.138 56.456 56.048 0.451 0.000 1.152 692 H CB -0.081 29.929 29.762 0.414 0.000 1.407 692 H HN 0.243 nan 8.280 nan 0.000 0.564 693 Q N 2.016 122.086 119.800 0.450 0.000 2.340 693 Q HA 0.146 3.211 4.340 -2.125 0.000 0.259 693 Q C -0.600 175.628 176.000 0.380 0.000 0.964 693 Q CA -0.390 55.630 55.803 0.362 0.000 0.900 693 Q CB 0.739 29.661 28.738 0.308 0.000 1.228 693 Q HN 0.228 nan 8.270 nan 0.000 0.449 694 E N 3.469 123.844 120.200 0.291 0.000 2.392 694 E HA 0.198 3.273 4.350 -2.125 0.000 0.264 694 E C -0.535 176.199 176.600 0.224 0.000 1.024 694 E CA 0.408 56.940 56.400 0.220 0.000 0.903 694 E CB 0.733 30.545 29.700 0.187 0.000 0.963 694 E HN 0.594 nan 8.360 nan 0.000 0.432 695 M N 2.562 122.304 119.600 0.237 0.000 2.518 695 M HA 0.394 3.599 4.480 -2.125 0.000 0.300 695 M C -1.053 175.372 176.300 0.209 0.000 1.175 695 M CA -0.681 54.776 55.300 0.262 0.000 0.890 695 M CB 1.745 34.552 32.600 0.345 0.000 1.710 695 M HN 0.236 nan 8.290 nan 0.000 0.453 696 L N 1.842 123.206 121.223 0.235 0.000 2.307 696 L HA 0.499 3.565 4.340 -2.125 0.000 0.284 696 L C -0.410 176.565 176.870 0.175 0.000 1.023 696 L CA -0.377 54.604 54.840 0.235 0.000 0.810 696 L CB 1.513 43.768 42.059 0.327 0.000 1.231 696 L HN 0.698 nan 8.230 nan 0.000 0.423 697 N N 2.979 121.768 118.700 0.148 0.000 2.408 697 N HA 0.519 3.984 4.740 -2.125 0.000 0.280 697 N C -1.699 173.892 175.510 0.135 0.000 1.002 697 N CA -0.409 52.661 53.050 0.033 0.000 0.907 697 N CB 1.207 39.723 38.487 0.048 0.000 1.161 697 N HN 0.482 nan 8.380 nan 0.000 0.488 698 Y N 0.201 120.527 120.300 0.043 0.000 2.638 698 Y HA 0.495 3.770 4.550 -2.125 0.000 0.335 698 Y C -1.212 174.698 175.900 0.017 0.000 1.155 698 Y CA -1.355 56.765 58.100 0.033 0.000 1.046 698 Y CB 0.837 39.329 38.460 0.053 0.000 1.303 698 Y HN 0.172 nan 8.280 nan 0.000 0.460 699 R N 2.606 123.215 120.500 0.181 0.000 2.246 699 R HA 0.577 3.642 4.340 -2.125 0.000 0.332 699 R C -1.329 175.036 176.300 0.108 0.000 0.974 699 R CA -0.557 55.589 56.100 0.077 0.000 0.837 699 R CB 1.207 31.535 30.300 0.047 0.000 1.145 699 R HN 0.693 nan 8.270 nan 0.000 0.467 700 L N 0.957 122.219 121.223 0.066 0.000 2.334 700 L HA 0.538 3.604 4.340 -2.125 0.000 0.270 700 L C 0.547 177.427 176.870 0.016 0.000 1.018 700 L CA -0.737 54.142 54.840 0.064 0.000 0.811 700 L CB 2.019 44.120 42.059 0.069 0.000 1.271 700 L HN 0.414 nan 8.230 nan 0.000 0.443 701 T N 1.087 115.660 114.554 0.031 0.000 2.887 701 T HA 0.531 3.606 4.350 -2.125 0.000 0.288 701 T C -2.605 172.135 174.700 0.068 0.000 1.021 701 T CA -1.676 60.436 62.100 0.021 0.000 1.000 701 T CB 1.895 70.779 68.868 0.028 0.000 1.034 701 T HN 0.227 nan 8.240 nan 0.000 0.467 702 P HA 0.277 nan 4.420 nan 0.000 0.268 702 P C -1.186 176.025 177.300 -0.149 0.000 1.208 702 P CA -0.162 62.904 63.100 -0.058 0.000 0.777 702 P CB 0.486 32.143 31.700 -0.072 0.000 0.875 703 S N 0.209 115.769 115.700 -0.234 0.000 2.579 703 S HA 0.656 3.851 4.470 -2.125 0.000 0.272 703 S C -1.232 173.125 174.600 -0.405 0.000 1.141 703 S CA -0.845 57.198 58.200 -0.261 0.000 0.843 703 S CB 0.735 63.862 63.200 -0.122 0.000 1.122 703 S HN 0.128 nan 8.310 nan 0.000 0.468 704 F N 1.392 121.263 119.950 -0.132 0.000 2.408 704 F HA 0.591 3.842 4.527 -2.126 0.000 0.344 704 F C 0.947 176.619 175.800 -0.213 0.000 1.112 704 F CA -0.271 57.639 58.000 -0.150 0.000 1.096 704 F CB 1.204 40.084 39.000 -0.200 0.000 1.129 704 F HN 0.490 nan 8.300 nan 0.000 0.486 705 E N 2.126 122.318 120.200 -0.014 0.000 2.336 705 E HA 0.297 3.372 4.350 -2.125 0.000 0.267 705 E C -1.199 175.286 176.600 -0.191 0.000 0.906 705 E CA -0.912 55.398 56.400 -0.150 0.000 0.781 705 E CB 2.013 31.687 29.700 -0.043 0.000 1.261 705 E HN 0.452 nan 8.360 nan 0.000 0.436 706 Y N 0.669 120.988 120.300 0.032 0.000 2.298 706 Y HA 0.194 3.469 4.550 -2.126 0.000 0.329 706 Y C 1.013 176.909 175.900 -0.006 0.000 1.293 706 Y CA -0.121 57.985 58.100 0.011 0.000 1.388 706 Y CB 0.833 39.288 38.460 -0.007 0.000 1.309 706 Y HN 0.293 nan 8.280 nan 0.000 0.544 707 Q N -0.313 119.577 119.800 0.150 0.000 2.511 707 Q HA 0.569 3.634 4.340 -2.125 0.000 0.289 707 Q C -3.078 172.895 176.000 -0.045 0.000 1.021 707 Q CA -2.489 53.334 55.803 0.034 0.000 0.785 707 Q CB 1.192 29.933 28.738 0.006 0.000 1.472 707 Q HN 0.279 nan 8.270 nan 0.000 0.411 708 P HA 0.071 nan 4.420 nan 0.000 0.266 708 P C -0.988 176.104 177.300 -0.347 0.000 1.195 708 P CA 0.019 63.006 63.100 -0.188 0.000 0.768 708 P CB 0.316 31.918 31.700 -0.164 0.000 0.838 709 D N 4.127 124.220 120.400 -0.511 0.000 2.487 709 D HA -0.032 3.333 4.640 -2.125 0.000 0.243 709 D C -1.137 174.532 176.300 -1.051 0.000 1.154 709 D CA -0.907 52.499 54.000 -0.990 0.000 0.876 709 D CB 0.410 40.354 40.800 -1.427 0.000 1.161 709 D HN 0.246 nan 8.370 nan 0.000 0.478 710 P HA -0.129 nan 4.420 nan 0.000 0.218 710 P C 1.381 178.180 177.300 -0.834 0.000 1.149 710 P CA 0.979 63.498 63.100 -0.968 0.000 0.817 710 P CB -0.158 30.677 31.700 -1.442 0.000 0.785 711 W N 0.370 121.214 121.300 -0.760 0.000 2.611 711 W HA 0.050 3.431 4.660 -2.131 0.000 0.251 711 W C 0.854 177.368 176.519 -0.008 0.000 1.265 711 W CA 0.369 57.564 57.345 -0.250 0.000 1.295 711 W CB -2.156 27.323 29.460 0.032 0.000 1.129 711 W HN -0.153 nan 8.180 nan 0.000 0.630 712 N N 0.130 118.744 118.700 -0.143 0.000 2.322 712 N HA 0.070 3.535 4.740 -2.125 0.000 0.194 712 N C 0.574 176.068 175.510 -0.026 0.000 1.126 712 N CA 1.205 54.245 53.050 -0.017 0.000 0.845 712 N CB 0.424 38.853 38.487 -0.096 0.000 0.976 712 N HN 0.272 nan 8.380 nan 0.000 0.475 713 T N -2.166 112.363 114.554 -0.042 0.000 3.507 713 T HA -0.016 3.059 4.350 -2.125 0.000 0.280 713 T C 0.121 174.825 174.700 0.006 0.000 0.976 713 T CA -0.295 61.781 62.100 -0.041 0.000 1.096 713 T CB 0.247 69.052 68.868 -0.106 0.000 1.168 713 T HN 0.218 nan 8.240 nan 0.000 0.463 714 H N 2.891 121.908 119.070 -0.088 0.000 3.001 714 H HA 0.322 3.606 4.556 -2.120 0.000 0.334 714 H C -0.572 174.728 175.328 -0.047 0.000 1.034 714 H CA 0.219 56.218 56.048 -0.082 0.000 1.420 714 H CB 0.327 30.050 29.762 -0.065 0.000 1.405 714 H HN -0.023 nan 8.280 nan 0.000 0.593 715 V N 7.074 126.570 119.914 -0.696 0.000 2.348 715 V HA 0.060 2.905 4.120 -2.125 0.000 0.270 715 V C 0.164 175.841 176.094 -0.695 0.000 1.037 715 V CA -0.687 61.335 62.300 -0.465 0.000 0.872 715 V CB -0.574 31.116 31.823 -0.222 0.000 1.002 715 V HN 0.731 nan 8.190 nan 0.000 0.464 716 W N 0.000 121.116 121.300 -0.306 0.000 2.388 716 W HA 0.000 3.380 4.660 -2.133 0.000 0.303 716 W CA 0.000 57.286 57.345 -0.098 0.000 1.226 716 W CB 0.000 29.483 29.460 0.038 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535