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 3jt5_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 0.000 176.630 176.300 0.551 0.000 0.893 299 R CA 0.000 56.278 56.100 0.297 0.000 0.921 299 R CB 0.000 30.414 30.300 0.190 0.000 0.687 300 F N 2.547 122.562 119.950 0.108 0.000 2.410 300 F HA 0.534 4.770 4.527 -0.484 0.000 0.349 300 F C -0.133 175.724 175.800 0.095 0.000 1.117 300 F CA -0.837 57.240 58.000 0.127 0.000 1.104 300 F CB 1.427 40.462 39.000 0.059 0.000 1.122 300 F HN -0.040 nan 8.300 nan 0.000 0.483 301 L N 4.023 125.373 121.223 0.212 0.000 2.346 301 L HA 0.507 4.557 4.340 -0.484 0.000 0.274 301 L C -0.259 176.653 176.870 0.070 0.000 1.007 301 L CA -0.874 54.004 54.840 0.062 0.000 0.818 301 L CB 2.054 44.027 42.059 -0.143 0.000 1.284 301 L HN 0.455 nan 8.230 nan 0.000 0.424 302 K N 2.128 122.554 120.400 0.043 0.000 2.138 302 K HA 0.634 4.664 4.320 -0.484 0.000 0.263 302 K C -1.048 175.550 176.600 -0.003 0.000 0.965 302 K CA -0.698 55.598 56.287 0.015 0.000 0.868 302 K CB 2.442 34.944 32.500 0.003 0.000 1.083 302 K HN 0.401 nan 8.250 nan 0.000 0.443 303 V N -0.416 119.466 119.914 -0.053 0.000 2.540 303 V HA 0.534 4.364 4.120 -0.484 0.000 0.302 303 V C -0.724 175.301 176.094 -0.116 0.000 1.035 303 V CA -0.959 61.309 62.300 -0.054 0.000 0.873 303 V CB 1.506 33.300 31.823 -0.049 0.000 0.992 303 V HN 0.730 nan 8.190 nan 0.000 0.428 304 K N 3.694 124.037 120.400 -0.096 0.000 2.207 304 K HA 0.447 4.476 4.320 -0.484 0.000 0.255 304 K C -0.549 175.955 176.600 -0.159 0.000 0.941 304 K CA -0.678 55.465 56.287 -0.241 0.000 0.825 304 K CB 1.539 33.732 32.500 -0.512 0.000 1.119 304 K HN 0.911 nan 8.250 nan 0.000 0.430 305 N N 3.715 122.322 118.700 -0.155 0.000 2.426 305 N HA 0.086 4.535 4.740 -0.484 0.000 0.275 305 N C -0.358 175.118 175.510 -0.057 0.000 1.019 305 N CA -0.250 52.807 53.050 0.012 0.000 0.941 305 N CB 0.535 39.049 38.487 0.044 0.000 1.123 305 N HN 0.675 nan 8.380 nan 0.000 0.486 306 W N 1.905 123.286 121.300 0.135 0.000 3.139 306 W HA 0.195 4.565 4.660 -0.485 0.000 0.260 306 W C 2.024 178.595 176.519 0.088 0.000 1.312 306 W CA -0.238 57.179 57.345 0.119 0.000 1.606 306 W CB 0.372 29.927 29.460 0.158 0.000 1.118 306 W HN 0.668 nan 8.180 nan 0.000 0.675 307 E N -0.037 120.296 120.200 0.221 0.000 2.140 307 E HA -0.123 3.936 4.350 -0.484 0.000 0.191 307 E C 1.812 178.425 176.600 0.021 0.000 0.973 307 E CA 1.770 58.192 56.400 0.037 0.000 0.829 307 E CB 0.114 29.753 29.700 -0.102 0.000 0.781 307 E HN 0.208 nan 8.360 nan 0.000 0.466 308 T N -2.941 111.624 114.554 0.018 0.000 3.010 308 T HA 0.133 4.193 4.350 -0.484 0.000 0.257 308 T C 0.378 175.048 174.700 -0.049 0.000 1.020 308 T CA 0.405 62.498 62.100 -0.012 0.000 0.938 308 T CB 0.364 69.228 68.868 -0.006 0.000 1.049 308 T HN 0.021 nan 8.240 nan 0.000 0.522 309 D N 0.054 120.399 120.400 -0.092 0.000 2.978 309 D HA -0.132 4.218 4.640 -0.484 0.000 0.205 309 D C -0.002 176.200 176.300 -0.163 0.000 1.093 309 D CA 0.636 54.537 54.000 -0.165 0.000 1.006 309 D CB -1.875 38.852 40.800 -0.121 0.000 1.116 309 D HN 0.461 nan 8.370 nan 0.000 0.419 310 V N 0.969 120.811 119.914 -0.120 0.000 2.540 310 V HA 0.101 3.931 4.120 -0.484 0.000 0.297 310 V C 0.867 176.868 176.094 -0.156 0.000 1.024 310 V CA 0.188 62.419 62.300 -0.114 0.000 1.105 310 V CB 1.361 33.135 31.823 -0.082 0.000 0.938 310 V HN -0.022 nan 8.190 nan 0.000 0.482 311 V N 7.301 127.125 119.914 -0.150 0.000 2.495 311 V HA 0.526 4.356 4.120 -0.484 0.000 0.298 311 V C -0.105 175.892 176.094 -0.161 0.000 1.031 311 V CA -0.520 61.683 62.300 -0.162 0.000 0.871 311 V CB 1.673 33.412 31.823 -0.140 0.000 0.988 311 V HN 0.623 nan 8.190 nan 0.000 0.432 312 L N 3.274 124.359 121.223 -0.229 0.000 2.333 312 L HA 0.678 4.727 4.340 -0.484 0.000 0.269 312 L C -0.041 176.730 176.870 -0.164 0.000 1.010 312 L CA -0.457 54.209 54.840 -0.290 0.000 0.818 312 L CB 2.521 44.139 42.059 -0.735 0.000 1.306 312 L HN 0.529 nan 8.230 nan 0.000 0.430 313 T N 0.111 114.666 114.554 0.002 0.000 2.758 313 T HA 0.197 4.257 4.350 -0.484 0.000 0.285 313 T C -0.746 174.101 174.700 0.245 0.000 0.981 313 T CA -0.442 61.717 62.100 0.097 0.000 0.965 313 T CB 1.200 70.115 68.868 0.079 0.000 0.927 313 T HN 0.420 nan 8.240 nan 0.000 0.448 314 D N 2.304 122.863 120.400 0.265 0.000 2.232 314 D HA 0.216 4.566 4.640 -0.484 0.000 0.242 314 D C 0.820 177.145 176.300 0.041 0.000 1.093 314 D CA -0.249 53.910 54.000 0.266 0.000 0.845 314 D CB 1.529 42.538 40.800 0.347 0.000 1.124 314 D HN 0.639 nan 8.370 nan 0.000 0.467 315 T N 0.926 115.370 114.554 -0.183 0.000 2.975 315 T HA -0.024 4.035 4.350 -0.484 0.000 0.257 315 T C 1.785 176.220 174.700 -0.441 0.000 1.003 315 T CA -0.270 61.556 62.100 -0.457 0.000 0.932 315 T CB 0.155 68.624 68.868 -0.665 0.000 1.087 315 T HN 0.241 nan 8.240 nan 0.000 0.512 316 L N 3.092 124.147 121.223 -0.280 0.000 2.141 316 L HA -0.047 4.002 4.340 -0.484 0.000 0.209 316 L C 2.627 179.262 176.870 -0.391 0.000 1.094 316 L CA 1.849 56.540 54.840 -0.248 0.000 0.763 316 L CB -0.887 41.106 42.059 -0.109 0.000 0.908 316 L HN 0.574 nan 8.230 nan 0.000 0.437 317 H N -0.871 117.777 119.070 -0.704 0.000 2.460 317 H HA -0.188 4.078 4.556 -0.484 0.000 0.297 317 H C 1.896 176.932 175.328 -0.487 0.000 1.103 317 H CA 1.755 57.123 56.048 -1.133 0.000 1.292 317 H CB -0.792 28.276 29.762 -1.156 0.000 1.376 317 H HN 0.447 nan 8.280 nan 0.000 0.531 318 L N 0.509 121.170 121.223 -0.938 0.000 2.275 318 L HA -0.083 3.966 4.340 -0.484 0.000 0.215 318 L C 1.952 178.662 176.870 -0.267 0.000 1.119 318 L CA 1.110 55.631 54.840 -0.531 0.000 0.790 318 L CB -0.218 41.559 42.059 -0.471 0.000 0.919 318 L HN 0.165 nan 8.230 nan 0.000 0.443 319 K N -0.247 120.009 120.400 -0.239 0.000 2.504 319 K HA 0.056 4.085 4.320 -0.484 0.000 0.199 319 K C 0.755 177.319 176.600 -0.060 0.000 1.028 319 K CA -0.173 56.043 56.287 -0.119 0.000 1.164 319 K CB 0.231 32.675 32.500 -0.094 0.000 0.877 319 K HN 0.048 nan 8.250 nan 0.000 0.508 320 S N 0.286 115.941 115.700 -0.076 0.000 2.531 320 S HA 0.025 4.205 4.470 -0.484 0.000 0.279 320 S C 1.012 175.625 174.600 0.023 0.000 1.305 320 S CA -0.204 58.007 58.200 0.017 0.000 1.058 320 S CB 1.191 64.408 63.200 0.028 0.000 0.899 320 S HN 0.259 nan 8.310 nan 0.000 0.493 321 T N 4.931 119.511 114.554 0.043 0.000 3.146 321 T HA 0.306 4.366 4.350 -0.484 0.000 0.235 321 T C 0.791 175.512 174.700 0.036 0.000 0.985 321 T CA 0.089 62.208 62.100 0.031 0.000 1.265 321 T CB -0.564 68.321 68.868 0.028 0.000 0.946 321 T HN 0.605 nan 8.240 nan 0.000 0.418 322 L N 1.649 122.896 121.223 0.040 0.000 2.468 322 L HA 0.384 4.433 4.340 -0.484 0.000 0.253 322 L C 0.426 177.324 176.870 0.047 0.000 1.237 322 L CA -0.235 54.627 54.840 0.036 0.000 0.823 322 L CB 0.128 42.202 42.059 0.025 0.000 1.124 322 L HN 0.355 nan 8.230 nan 0.000 0.504 323 E N -1.162 119.063 120.200 0.041 0.000 2.222 323 E HA 0.171 4.231 4.350 -0.484 0.000 0.272 323 E C 0.335 176.964 176.600 0.049 0.000 0.982 323 E CA -0.091 56.336 56.400 0.046 0.000 0.842 323 E CB 1.672 31.395 29.700 0.039 0.000 1.144 323 E HN 0.696 nan 8.360 nan 0.000 0.397 324 T N -1.158 113.430 114.554 0.056 0.000 3.035 324 T HA 0.199 4.259 4.350 -0.484 0.000 0.259 324 T C 1.414 176.145 174.700 0.051 0.000 1.078 324 T CA 0.541 62.675 62.100 0.057 0.000 1.132 324 T CB 0.161 69.069 68.868 0.068 0.000 0.900 324 T HN 0.760 nan 8.240 nan 0.000 0.480 325 G N 0.393 109.222 108.800 0.048 0.000 2.258 325 G HA2 -0.245 3.424 3.960 -0.484 0.000 0.233 325 G HA3 -0.245 3.424 3.960 -0.484 0.000 0.233 325 G C 0.358 175.286 174.900 0.047 0.000 1.006 325 G CA -0.178 44.950 45.100 0.047 0.000 0.620 325 G HN 0.755 nan 8.290 nan 0.000 0.511 326 C N 1.677 121.005 119.300 0.047 0.000 2.500 326 C HA 0.836 5.006 4.460 -0.484 0.000 0.367 326 C C 1.124 176.138 174.990 0.040 0.000 1.283 326 C CA 0.661 59.705 59.018 0.043 0.000 2.456 326 C CB 0.898 28.662 27.740 0.039 0.000 2.457 326 C HN 1.026 nan 8.230 nan 0.000 0.632 327 T N -1.482 113.096 114.554 0.039 0.000 2.831 327 T HA 0.392 4.451 4.350 -0.484 0.000 0.287 327 T C 0.356 175.051 174.700 -0.009 0.000 1.070 327 T CA -0.515 61.603 62.100 0.031 0.000 1.010 327 T CB 1.009 69.920 68.868 0.071 0.000 1.264 327 T HN 0.546 nan 8.240 nan 0.000 0.532 328 E N -0.195 119.960 120.200 -0.076 0.000 2.265 328 E HA -0.082 3.978 4.350 -0.484 0.000 0.196 328 E C 1.575 178.027 176.600 -0.247 0.000 0.996 328 E CA 1.312 57.601 56.400 -0.185 0.000 0.832 328 E CB -0.248 29.281 29.700 -0.286 0.000 0.756 328 E HN 0.589 nan 8.360 nan 0.000 0.491 329 H N -1.025 118.051 119.070 0.010 0.000 2.582 329 H HA 0.359 4.624 4.556 -0.484 0.000 0.269 329 H C 0.277 175.609 175.328 0.007 0.000 0.962 329 H CA 0.309 56.362 56.048 0.008 0.000 1.230 329 H CB 0.873 30.640 29.762 0.008 0.000 1.445 329 H HN 0.123 nan 8.280 nan 0.000 0.528 330 I N 0.457 121.094 120.570 0.110 0.000 2.644 330 I HA 0.186 4.065 4.170 -0.484 0.000 0.291 330 I C -1.174 174.970 176.117 0.045 0.000 1.180 330 I CA -0.672 60.670 61.300 0.071 0.000 1.040 330 I CB 1.898 39.941 38.000 0.072 0.000 1.255 330 I HN -0.004 nan 8.210 nan 0.000 0.422 331 C N 7.815 127.135 119.300 0.032 0.000 2.307 331 C HA 0.537 4.707 4.460 -0.484 0.000 0.340 331 C C 0.810 175.820 174.990 0.035 0.000 1.275 331 C CA -0.471 58.564 59.018 0.027 0.000 1.811 331 C CB 0.354 28.101 27.740 0.011 0.000 2.372 331 C HN 0.875 nan 8.230 nan 0.000 0.531 332 M N 4.852 124.478 119.600 0.043 0.000 2.576 332 M HA 0.191 4.380 4.480 -0.484 0.000 0.322 332 M C 1.860 178.199 176.300 0.065 0.000 1.184 332 M CA 0.059 55.391 55.300 0.052 0.000 0.967 332 M CB 0.133 32.765 32.600 0.052 0.000 1.372 332 M HN 1.011 nan 8.290 nan 0.000 0.509 333 G N 1.272 110.109 108.800 0.062 0.000 2.517 333 G HA2 -0.245 3.425 3.960 -0.484 0.000 0.222 333 G HA3 -0.245 3.425 3.960 -0.484 0.000 0.222 333 G C 1.436 176.409 174.900 0.121 0.000 1.109 333 G CA 1.633 46.783 45.100 0.083 0.000 0.746 333 G HN 0.585 nan 8.290 nan 0.000 0.576 334 S N -0.413 115.351 115.700 0.107 0.000 2.557 334 S HA 0.363 4.542 4.470 -0.484 0.000 0.223 334 S C 0.645 175.326 174.600 0.135 0.000 0.969 334 S CA -0.652 57.628 58.200 0.134 0.000 0.927 334 S CB 0.161 63.422 63.200 0.101 0.000 0.806 334 S HN 0.034 nan 8.310 nan 0.000 0.489 335 I N 2.694 123.334 120.570 0.116 0.000 2.471 335 I HA 0.193 4.072 4.170 -0.484 0.000 0.286 335 I C 1.661 177.863 176.117 0.141 0.000 1.079 335 I CA -0.062 61.302 61.300 0.106 0.000 1.398 335 I CB 0.023 38.069 38.000 0.077 0.000 1.403 335 I HN 0.288 nan 8.210 nan 0.000 0.530 336 M N 5.790 125.476 119.600 0.143 0.000 2.159 336 M HA -0.051 4.139 4.480 -0.484 0.000 0.263 336 M C 0.300 176.656 176.300 0.094 0.000 1.063 336 M CA 1.726 57.132 55.300 0.177 0.000 1.110 336 M CB -0.058 32.628 32.600 0.144 0.000 1.374 336 M HN 0.400 nan 8.290 nan 0.000 0.411 337 L N 0.906 122.157 121.223 0.046 0.000 2.462 337 L HA 0.393 4.442 4.340 -0.484 0.000 0.255 337 L C -2.304 174.600 176.870 0.057 0.000 1.076 337 L CA -1.540 53.322 54.840 0.037 0.000 0.920 337 L CB 0.224 42.253 42.059 -0.050 0.000 1.214 337 L HN 0.011 nan 8.230 nan 0.000 0.472 351 K N 0.283 120.709 120.400 0.043 0.000 2.063 351 K HA -0.141 3.888 4.320 -0.484 0.000 0.208 351 K C 1.221 177.864 176.600 0.072 0.000 1.048 351 K CA 1.943 58.263 56.287 0.054 0.000 0.928 351 K CB -0.235 32.283 32.500 0.030 0.000 0.713 351 K HN 0.462 nan 8.250 nan 0.000 0.442 352 D N 0.915 121.349 120.400 0.056 0.000 2.117 352 D HA -0.138 4.212 4.640 -0.484 0.000 0.197 352 D C 2.038 178.384 176.300 0.076 0.000 0.987 352 D CA 1.188 55.226 54.000 0.063 0.000 0.829 352 D CB -0.071 40.754 40.800 0.042 0.000 0.961 352 D HN 0.265 nan 8.370 nan 0.000 0.460 353 Q N -0.435 119.402 119.800 0.062 0.000 2.119 353 Q HA -0.086 3.963 4.340 -0.484 0.000 0.201 353 Q C 2.071 178.114 176.000 0.071 0.000 0.972 353 Q CA 0.587 56.423 55.803 0.055 0.000 0.847 353 Q CB -0.076 28.686 28.738 0.040 0.000 0.903 353 Q HN 0.221 nan 8.270 nan 0.000 0.433 354 L N -0.092 121.190 121.223 0.097 0.000 2.109 354 L HA -0.065 3.984 4.340 -0.484 0.000 0.207 354 L C 1.985 178.939 176.870 0.141 0.000 1.086 354 L CA 1.391 56.306 54.840 0.125 0.000 0.760 354 L CB -0.472 41.679 42.059 0.154 0.000 0.910 354 L HN 0.087 nan 8.230 nan 0.000 0.437 355 F N 1.125 121.080 119.950 0.008 0.000 2.134 355 F HA -0.037 4.199 4.527 -0.485 0.000 0.299 355 F C -0.550 175.244 175.800 -0.009 0.000 1.097 355 F CA 1.039 59.023 58.000 -0.026 0.000 1.264 355 F CB -1.614 37.361 39.000 -0.041 0.000 1.001 355 F HN 0.147 nan 8.300 nan 0.000 0.479 356 P HA -0.190 nan 4.420 nan 0.000 0.215 356 P C 2.104 179.307 177.300 -0.162 0.000 1.153 356 P CA 1.774 64.772 63.100 -0.171 0.000 0.853 356 P CB -0.131 31.550 31.700 -0.032 0.000 0.788 357 L N -1.119 120.063 121.223 -0.068 0.000 2.017 357 L HA -0.190 3.859 4.340 -0.484 0.000 0.208 357 L C 2.531 179.408 176.870 0.010 0.000 1.073 357 L CA 1.690 56.527 54.840 -0.005 0.000 0.745 357 L CB -1.326 40.754 42.059 0.035 0.000 0.894 357 L HN -0.052 nan 8.230 nan 0.000 0.432 358 A N 0.333 123.119 122.820 -0.057 0.000 1.865 358 A HA -0.295 3.734 4.320 -0.484 0.000 0.217 358 A C 2.391 179.894 177.584 -0.134 0.000 1.191 358 A CA 2.263 54.252 52.037 -0.081 0.000 0.623 358 A CB -0.567 18.217 19.000 -0.361 0.000 0.826 358 A HN 0.355 nan 8.150 nan 0.000 0.444 359 K N -0.309 119.823 120.400 -0.447 0.000 2.032 359 K HA -0.239 3.791 4.320 -0.484 0.000 0.209 359 K C 2.140 178.674 176.600 -0.111 0.000 1.048 359 K CA 1.859 57.908 56.287 -0.396 0.000 0.927 359 K CB -0.239 31.884 32.500 -0.629 0.000 0.712 359 K HN 0.616 nan 8.250 nan 0.000 0.441 360 E N -0.396 119.768 120.200 -0.061 0.000 2.085 360 E HA -0.231 3.828 4.350 -0.484 0.000 0.194 360 E C 1.912 178.577 176.600 0.109 0.000 0.994 360 E CA 1.411 57.831 56.400 0.033 0.000 0.801 360 E CB -0.208 29.513 29.700 0.036 0.000 0.743 360 E HN 0.412 nan 8.360 nan 0.000 0.453 361 F N 1.175 121.133 119.950 0.013 0.000 2.113 361 F HA -0.116 4.121 4.527 -0.483 0.000 0.297 361 F C 1.975 177.825 175.800 0.083 0.000 1.103 361 F CA 1.257 59.296 58.000 0.065 0.000 1.248 361 F CB -0.282 38.771 39.000 0.088 0.000 0.999 361 F HN -0.027 nan 8.300 nan 0.000 0.475 362 L N 0.098 121.282 121.223 -0.064 0.000 2.083 362 L HA -0.209 3.841 4.340 -0.484 0.000 0.209 362 L C 2.146 178.999 176.870 -0.028 0.000 1.083 362 L CA 1.320 56.120 54.840 -0.066 0.000 0.752 362 L CB -0.913 41.217 42.059 0.118 0.000 0.899 362 L HN 0.079 nan 8.230 nan 0.000 0.433 363 D N 0.029 120.442 120.400 0.022 0.000 2.104 363 D HA -0.243 4.106 4.640 -0.484 0.000 0.194 363 D C 2.282 178.605 176.300 0.038 0.000 0.994 363 D CA 1.683 55.734 54.000 0.086 0.000 0.830 363 D CB -0.227 40.722 40.800 0.249 0.000 0.959 363 D HN 0.543 nan 8.370 nan 0.000 0.452 364 Q N -0.653 119.114 119.800 -0.055 0.000 2.119 364 Q HA -0.205 3.844 4.340 -0.484 0.000 0.201 364 Q C 2.223 178.023 176.000 -0.333 0.000 0.972 364 Q CA 0.943 56.681 55.803 -0.109 0.000 0.847 364 Q CB -0.726 27.992 28.738 -0.034 0.000 0.903 364 Q HN 0.374 nan 8.270 nan 0.000 0.433 365 Y N 0.836 120.670 120.300 -0.775 0.000 2.097 365 Y HA -0.292 3.968 4.550 -0.483 0.000 0.282 365 Y C 1.662 177.099 175.900 -0.771 0.000 1.152 365 Y CA 1.770 59.158 58.100 -1.187 0.000 1.136 365 Y CB -0.556 37.127 38.460 -1.295 0.000 0.975 365 Y HN 0.097 nan 8.280 nan 0.000 0.498 366 Y N -0.838 119.067 120.300 -0.659 0.000 2.242 366 Y HA -0.195 4.065 4.550 -0.484 0.000 0.291 366 Y C 3.083 178.736 175.900 -0.412 0.000 1.137 366 Y CA 1.767 59.475 58.100 -0.652 0.000 1.181 366 Y CB -0.808 37.115 38.460 -0.895 0.000 0.989 366 Y HN 0.192 nan 8.280 nan 0.000 0.527 367 S N -0.565 115.079 115.700 -0.092 0.000 2.368 367 S HA -0.213 3.967 4.470 -0.484 0.000 0.225 367 S C 2.368 176.877 174.600 -0.152 0.000 1.030 367 S CA 1.538 59.728 58.200 -0.018 0.000 0.999 367 S CB -0.631 62.564 63.200 -0.009 0.000 0.844 367 S HN 0.618 nan 8.310 nan 0.000 0.459 368 S N 1.875 117.414 115.700 -0.269 0.000 2.399 368 S HA -0.060 4.120 4.470 -0.484 0.000 0.231 368 S C 1.637 176.085 174.600 -0.254 0.000 1.022 368 S CA 1.100 59.173 58.200 -0.212 0.000 0.983 368 S CB -0.924 62.186 63.200 -0.150 0.000 0.803 368 S HN 0.790 nan 8.310 nan 0.000 0.480 369 I N -2.134 118.170 120.570 -0.443 0.000 3.806 369 I HA 0.410 4.289 4.170 -0.484 0.000 0.321 369 I C -0.049 175.945 176.117 -0.205 0.000 1.315 369 I CA -0.571 60.519 61.300 -0.350 0.000 1.148 369 I CB -0.673 37.011 38.000 -0.526 0.000 1.028 369 I HN 0.014 nan 8.210 nan 0.000 0.415 370 K N 1.695 122.008 120.400 -0.146 0.000 3.148 370 K HA -0.187 3.843 4.320 -0.484 0.000 0.267 370 K C 0.246 176.835 176.600 -0.018 0.000 0.996 370 K CA 0.592 56.844 56.287 -0.059 0.000 0.737 370 K CB -1.374 31.099 32.500 -0.045 0.000 1.308 370 K HN 0.570 nan 8.250 nan 0.000 0.470 371 R N 0.331 120.831 120.500 0.000 0.000 2.668 371 R HA 0.182 4.232 4.340 -0.484 0.000 0.435 371 R C -0.545 175.843 176.300 0.147 0.000 1.059 371 R CA -0.468 55.681 56.100 0.082 0.000 1.073 371 R CB 0.358 30.719 30.300 0.102 0.000 1.401 371 R HN 0.180 nan 8.270 nan 0.000 0.590 372 F N 0.443 120.396 119.950 0.004 0.000 2.495 372 F HA 0.260 4.496 4.527 -0.485 0.000 0.365 372 F C 1.455 177.351 175.800 0.159 0.000 1.090 372 F CA 1.463 59.494 58.000 0.052 0.000 1.235 372 F CB 0.974 39.972 39.000 -0.005 0.000 1.119 372 F HN 0.433 nan 8.300 nan 0.000 0.562 373 G N 3.377 112.133 108.800 -0.073 0.000 2.168 373 G HA2 -0.290 3.379 3.960 -0.484 0.000 0.257 373 G HA3 -0.290 3.379 3.960 -0.484 0.000 0.257 373 G C 0.141 175.012 174.900 -0.048 0.000 0.997 373 G CA 0.405 45.434 45.100 -0.118 0.000 0.708 373 G HN 1.119 nan 8.290 nan 0.000 0.520 374 S N -1.114 114.584 115.700 -0.002 0.000 2.632 374 S HA 0.557 4.737 4.470 -0.484 0.000 0.267 374 S C 1.360 175.921 174.600 -0.065 0.000 1.276 374 S CA 0.360 58.557 58.200 -0.005 0.000 0.998 374 S CB 1.961 65.190 63.200 0.049 0.000 0.953 374 S HN 0.412 nan 8.310 nan 0.000 0.547 375 K N 0.892 121.264 120.400 -0.048 0.000 2.074 375 K HA -0.163 3.866 4.320 -0.484 0.000 0.209 375 K C 2.210 178.767 176.600 -0.073 0.000 1.048 375 K CA 1.447 57.694 56.287 -0.066 0.000 0.926 375 K CB -0.867 31.611 32.500 -0.038 0.000 0.713 375 K HN 0.789 nan 8.250 nan 0.000 0.444 376 A N 0.438 123.244 122.820 -0.023 0.000 1.902 376 A HA -0.238 3.791 4.320 -0.484 0.000 0.217 376 A C 2.019 179.508 177.584 -0.159 0.000 1.181 376 A CA 1.805 53.848 52.037 0.011 0.000 0.623 376 A CB -0.933 18.151 19.000 0.141 0.000 0.818 376 A HN 0.624 nan 8.150 nan 0.000 0.443 377 H N -1.049 117.713 119.070 -0.514 0.000 2.290 377 H HA -0.147 4.118 4.556 -0.484 0.000 0.298 377 H C 2.026 176.971 175.328 -0.638 0.000 1.087 377 H CA 1.698 57.080 56.048 -1.109 0.000 1.291 377 H CB -0.075 29.183 29.762 -0.839 0.000 1.369 377 H HN 0.347 nan 8.280 nan 0.000 0.492 378 M N 0.736 120.067 119.600 -0.449 0.000 2.175 378 M HA -0.133 4.057 4.480 -0.484 0.000 0.264 378 M C 1.621 177.783 176.300 -0.231 0.000 1.063 378 M CA 0.999 56.063 55.300 -0.394 0.000 1.119 378 M CB -0.701 31.724 32.600 -0.292 0.000 1.377 378 M HN 0.322 nan 8.290 nan 0.000 0.415 379 D N 0.225 120.524 120.400 -0.167 0.000 2.097 379 D HA -0.159 4.191 4.640 -0.484 0.000 0.195 379 D C 2.083 178.342 176.300 -0.069 0.000 0.989 379 D CA 1.282 55.227 54.000 -0.092 0.000 0.827 379 D CB -0.284 40.485 40.800 -0.051 0.000 0.966 379 D HN 0.308 nan 8.370 nan 0.000 0.456 380 R N 0.241 120.693 120.500 -0.080 0.000 2.092 380 R HA -0.079 3.971 4.340 -0.484 0.000 0.231 380 R C 2.074 178.367 176.300 -0.012 0.000 1.119 380 R CA 0.789 56.886 56.100 -0.006 0.000 0.970 380 R CB -0.609 29.738 30.300 0.078 0.000 0.864 380 R HN 0.041 nan 8.270 nan 0.000 0.440 381 L N 1.230 122.412 121.223 -0.069 0.000 2.017 381 L HA -0.115 3.934 4.340 -0.484 0.000 0.208 381 L C 2.304 179.201 176.870 0.044 0.000 1.073 381 L CA 2.219 57.057 54.840 -0.002 0.000 0.745 381 L CB -0.878 41.118 42.059 -0.105 0.000 0.894 381 L HN 0.353 nan 8.230 nan 0.000 0.432 382 E N -0.126 120.051 120.200 -0.038 0.000 2.049 382 E HA -0.305 3.754 4.350 -0.484 0.000 0.198 382 E C 2.174 178.745 176.600 -0.049 0.000 1.007 382 E CA 2.029 58.394 56.400 -0.059 0.000 0.809 382 E CB -0.288 29.370 29.700 -0.071 0.000 0.749 382 E HN 0.541 nan 8.360 nan 0.000 0.450 383 E N -0.604 119.582 120.200 -0.023 0.000 2.058 383 E HA -0.181 3.879 4.350 -0.484 0.000 0.194 383 E C 2.072 178.673 176.600 0.001 0.000 0.997 383 E CA 1.680 58.078 56.400 -0.004 0.000 0.801 383 E CB -0.027 29.686 29.700 0.022 0.000 0.746 383 E HN 0.242 nan 8.360 nan 0.000 0.450 384 V N 1.404 121.322 119.914 0.007 0.000 2.358 384 V HA -0.246 3.583 4.120 -0.484 0.000 0.246 384 V C 2.288 178.360 176.094 -0.038 0.000 1.047 384 V CA 1.982 64.262 62.300 -0.033 0.000 1.035 384 V CB -0.890 30.843 31.823 -0.150 0.000 0.658 384 V HN 0.380 nan 8.190 nan 0.000 0.452 385 N N 0.539 119.209 118.700 -0.049 0.000 2.069 385 N HA -0.220 4.229 4.740 -0.484 0.000 0.191 385 N C 1.805 177.175 175.510 -0.234 0.000 1.031 385 N CA 1.765 54.604 53.050 -0.351 0.000 0.852 385 N CB -0.190 37.944 38.487 -0.588 0.000 1.018 385 N HN 0.429 nan 8.380 nan 0.000 0.423 386 K N 0.009 120.325 120.400 -0.140 0.000 2.063 386 K HA -0.198 3.831 4.320 -0.484 0.000 0.208 386 K C 1.985 178.555 176.600 -0.050 0.000 1.048 386 K CA 1.463 57.694 56.287 -0.092 0.000 0.928 386 K CB -0.192 32.273 32.500 -0.060 0.000 0.713 386 K HN 0.432 nan 8.250 nan 0.000 0.442 387 E N 1.026 121.218 120.200 -0.014 0.000 2.106 387 E HA -0.142 3.917 4.350 -0.484 0.000 0.192 387 E C 1.969 178.598 176.600 0.049 0.000 0.984 387 E CA 0.711 57.132 56.400 0.035 0.000 0.806 387 E CB 0.051 29.804 29.700 0.089 0.000 0.750 387 E HN 0.222 nan 8.360 nan 0.000 0.458 388 I N 1.129 121.722 120.570 0.039 0.000 2.163 388 I HA -0.226 3.654 4.170 -0.484 0.000 0.240 388 I C 2.484 178.604 176.117 0.005 0.000 1.081 388 I CA 0.959 62.293 61.300 0.057 0.000 1.353 388 I CB -0.242 37.798 38.000 0.067 0.000 1.054 388 I HN 0.100 nan 8.210 nan 0.000 0.407 389 E N 0.201 120.369 120.200 -0.053 0.000 2.171 389 E HA -0.244 3.816 4.350 -0.484 0.000 0.197 389 E C 2.251 178.833 176.600 -0.031 0.000 0.997 389 E CA 1.705 58.069 56.400 -0.061 0.000 0.810 389 E CB -0.134 29.504 29.700 -0.104 0.000 0.738 389 E HN 0.397 nan 8.360 nan 0.000 0.467 390 S N -0.645 115.044 115.700 -0.019 0.000 2.460 390 S HA -0.045 4.134 4.470 -0.484 0.000 0.226 390 S C 1.903 176.505 174.600 0.004 0.000 1.057 390 S CA 1.333 59.528 58.200 -0.008 0.000 0.948 390 S CB 0.101 63.296 63.200 -0.008 0.000 0.822 390 S HN 0.328 nan 8.310 nan 0.000 0.512 391 T N -1.155 113.410 114.554 0.018 0.000 3.054 391 T HA 0.278 4.338 4.350 -0.484 0.000 0.255 391 T C 1.145 175.861 174.700 0.027 0.000 1.035 391 T CA 1.135 63.249 62.100 0.023 0.000 0.941 391 T CB -0.096 68.791 68.868 0.032 0.000 1.026 391 T HN 1.071 nan 8.240 nan 0.000 0.533 392 S N -0.823 114.897 115.700 0.033 0.000 2.524 392 S HA -0.257 3.922 4.470 -0.484 0.000 0.249 392 S C 0.448 175.088 174.600 0.066 0.000 1.261 392 S CA 1.750 59.974 58.200 0.040 0.000 1.551 392 S CB -2.622 60.591 63.200 0.022 0.000 1.976 392 S HN 1.008 nan 8.310 nan 0.000 0.639 393 T N 0.236 114.836 114.554 0.076 0.000 2.676 393 T HA 0.772 4.831 4.350 -0.484 0.000 0.269 393 T C -1.025 173.807 174.700 0.220 0.000 0.952 393 T CA -0.026 62.136 62.100 0.104 0.000 1.040 393 T CB 1.461 70.323 68.868 -0.010 0.000 1.352 393 T HN 1.299 nan 8.240 nan 0.000 0.554 394 Y N -0.962 119.341 120.300 0.005 0.000 2.725 394 Y HA 0.758 5.019 4.550 -0.482 0.000 0.333 394 Y C -1.651 174.260 175.900 0.020 0.000 1.242 394 Y CA -1.267 56.847 58.100 0.025 0.000 1.059 394 Y CB 0.997 39.490 38.460 0.057 0.000 1.306 394 Y HN 0.340 nan 8.280 nan 0.000 0.454 395 Q N 2.317 122.147 119.800 0.051 0.000 2.333 395 Q HA 0.456 4.506 4.340 -0.484 0.000 0.267 395 Q C -0.986 175.054 176.000 0.067 0.000 1.012 395 Q CA -0.770 55.013 55.803 -0.032 0.000 0.824 395 Q CB 2.809 31.566 28.738 0.032 0.000 1.290 395 Q HN 0.797 nan 8.270 nan 0.000 0.449 396 L N 2.606 123.828 121.223 -0.002 0.000 2.453 396 L HA 0.128 4.177 4.340 -0.484 0.000 0.272 396 L C 0.824 177.730 176.870 0.061 0.000 1.182 396 L CA -0.255 54.633 54.840 0.082 0.000 0.858 396 L CB 0.183 42.266 42.059 0.040 0.000 1.120 396 L HN 0.193 nan 8.230 nan 0.000 0.474 397 K N 2.023 122.460 120.400 0.061 0.000 2.380 397 K HA -0.011 4.019 4.320 -0.484 0.000 0.267 397 K C 0.536 177.127 176.600 -0.015 0.000 0.990 397 K CA -0.195 56.103 56.287 0.019 0.000 0.946 397 K CB 0.501 33.002 32.500 0.002 0.000 0.937 397 K HN 0.450 nan 8.250 nan 0.000 0.491 398 D N 0.797 121.188 120.400 -0.014 0.000 2.133 398 D HA -0.166 4.183 4.640 -0.484 0.000 0.195 398 D C 1.699 177.985 176.300 -0.023 0.000 0.997 398 D CA 2.194 56.179 54.000 -0.024 0.000 0.840 398 D CB -0.272 40.519 40.800 -0.015 0.000 0.947 398 D HN 0.750 nan 8.370 nan 0.000 0.452 399 T N -0.993 113.545 114.554 -0.026 0.000 2.746 399 T HA -0.153 3.906 4.350 -0.484 0.000 0.267 399 T C 1.787 176.445 174.700 -0.069 0.000 1.039 399 T CA 1.212 63.307 62.100 -0.008 0.000 1.142 399 T CB -0.454 68.425 68.868 0.019 0.000 0.866 399 T HN 0.232 nan 8.240 nan 0.000 0.444 400 E N 0.879 120.937 120.200 -0.237 0.000 2.106 400 E HA 0.021 4.080 4.350 -0.484 0.000 0.192 400 E C 2.099 178.790 176.600 0.152 0.000 0.984 400 E CA 0.810 57.111 56.400 -0.165 0.000 0.806 400 E CB -0.290 29.368 29.700 -0.070 0.000 0.750 400 E HN 0.327 nan 8.360 nan 0.000 0.458 401 L N 1.031 122.267 121.223 0.022 0.000 2.005 401 L HA -0.153 3.897 4.340 -0.484 0.000 0.207 401 L C 2.088 178.946 176.870 -0.021 0.000 1.072 401 L CA 1.528 56.331 54.840 -0.061 0.000 0.744 401 L CB -0.186 41.791 42.059 -0.136 0.000 0.895 401 L HN 0.091 nan 8.230 nan 0.000 0.433 402 I N -1.614 118.969 120.570 0.023 0.000 2.163 402 I HA -0.361 3.518 4.170 -0.484 0.000 0.243 402 I C 2.408 178.630 176.117 0.175 0.000 1.085 402 I CA 1.883 63.215 61.300 0.054 0.000 1.347 402 I CB -0.561 37.467 38.000 0.047 0.000 1.044 402 I HN 0.355 nan 8.210 nan 0.000 0.408 403 Y N 1.722 122.114 120.300 0.154 0.000 2.128 403 Y HA -0.251 4.008 4.550 -0.485 0.000 0.284 403 Y C 2.414 178.514 175.900 0.333 0.000 1.154 403 Y CA 1.823 60.096 58.100 0.289 0.000 1.149 403 Y CB -0.778 37.856 38.460 0.289 0.000 0.976 403 Y HN 0.103 nan 8.280 nan 0.000 0.505 404 G N -0.339 108.694 108.800 0.388 0.000 2.418 404 G HA2 -0.261 3.409 3.960 -0.484 0.000 0.217 404 G HA3 -0.261 3.409 3.960 -0.484 0.000 0.217 404 G C 1.785 176.664 174.900 -0.034 0.000 1.158 404 G CA 0.984 46.196 45.100 0.188 0.000 0.771 404 G HN 0.622 nan 8.290 nan 0.000 0.545 405 A N 0.720 123.510 122.820 -0.050 0.000 1.898 405 A HA 0.039 4.069 4.320 -0.484 0.000 0.216 405 A C 2.300 179.913 177.584 0.048 0.000 1.181 405 A CA 1.906 53.894 52.037 -0.082 0.000 0.620 405 A CB -0.336 18.626 19.000 -0.063 0.000 0.819 405 A HN 0.360 nan 8.150 nan 0.000 0.442 406 K N -1.364 119.118 120.400 0.136 0.000 2.097 406 K HA -0.159 3.871 4.320 -0.484 0.000 0.206 406 K C 1.920 178.592 176.600 0.121 0.000 1.049 406 K CA 1.709 58.157 56.287 0.269 0.000 0.933 406 K CB -0.276 32.416 32.500 0.319 0.000 0.717 406 K HN 0.644 nan 8.250 nan 0.000 0.442 407 H N -0.205 118.782 119.070 -0.138 0.000 2.462 407 H HA 0.052 4.317 4.556 -0.485 0.000 0.292 407 H C 1.856 177.040 175.328 -0.241 0.000 1.049 407 H CA 1.090 56.947 56.048 -0.318 0.000 1.334 407 H CB -0.031 29.442 29.762 -0.482 0.000 1.404 407 H HN 0.241 nan 8.280 nan 0.000 0.544 408 A N 0.523 123.237 122.820 -0.176 0.000 1.908 408 A HA -0.218 3.812 4.320 -0.484 0.000 0.218 408 A C 2.051 179.568 177.584 -0.112 0.000 1.181 408 A CA 1.545 53.335 52.037 -0.412 0.000 0.627 408 A CB -0.998 17.346 19.000 -1.093 0.000 0.818 408 A HN 0.601 nan 8.150 nan 0.000 0.445 409 W N 0.839 122.092 121.300 -0.077 0.000 2.354 409 W HA -0.137 4.234 4.660 -0.481 0.000 0.315 409 W C 2.389 178.870 176.519 -0.064 0.000 1.206 409 W CA 1.587 58.968 57.345 0.061 0.000 1.290 409 W CB -0.806 28.705 29.460 0.084 0.000 1.152 409 W HN 0.367 nan 8.180 nan 0.000 0.489 410 R N 0.211 120.629 120.500 -0.138 0.000 2.117 410 R HA -0.212 3.838 4.340 -0.484 0.000 0.243 410 R C 1.576 177.698 176.300 -0.297 0.000 1.143 410 R CA 1.931 57.713 56.100 -0.528 0.000 0.968 410 R CB -0.571 29.018 30.300 -1.186 0.000 0.863 410 R HN 0.118 nan 8.270 nan 0.000 0.444 411 N N 0.098 118.683 118.700 -0.191 0.000 2.461 411 N HA 0.017 4.466 4.740 -0.484 0.000 0.188 411 N C -0.450 175.015 175.510 -0.075 0.000 1.134 411 N CA 0.597 53.564 53.050 -0.137 0.000 0.878 411 N CB 0.518 38.933 38.487 -0.121 0.000 0.972 411 N HN 0.161 nan 8.380 nan 0.000 0.456 412 A N 1.046 123.876 122.820 0.017 0.000 2.545 412 A HA 0.173 4.202 4.320 -0.484 0.000 0.297 412 A C 1.398 178.988 177.584 0.010 0.000 1.340 412 A CA -0.248 51.818 52.037 0.048 0.000 1.016 412 A CB -0.204 18.902 19.000 0.178 0.000 1.122 412 A HN 0.263 nan 8.150 nan 0.000 0.537 413 S N 2.575 118.235 115.700 -0.065 0.000 2.474 413 S HA -0.115 4.065 4.470 -0.484 0.000 0.235 413 S C 1.393 175.965 174.600 -0.047 0.000 0.997 413 S CA 0.905 59.069 58.200 -0.061 0.000 0.949 413 S CB -0.166 62.963 63.200 -0.118 0.000 0.766 413 S HN 0.749 nan 8.310 nan 0.000 0.517 414 R N -0.435 120.005 120.500 -0.099 0.000 2.334 414 R HA 0.284 4.333 4.340 -0.484 0.000 0.216 414 R C -0.026 176.297 176.300 0.039 0.000 0.905 414 R CA -0.061 55.991 56.100 -0.079 0.000 1.064 414 R CB -0.000 30.035 30.300 -0.441 0.000 1.046 414 R HN 0.411 nan 8.270 nan 0.000 0.508 415 C N 0.708 120.029 119.300 0.035 0.000 2.265 415 C HA 0.225 4.394 4.460 -0.484 0.000 0.332 415 C C 1.933 176.924 174.990 0.002 0.000 1.248 415 C CA -0.651 58.419 59.018 0.087 0.000 1.727 415 C CB 0.530 28.400 27.740 0.217 0.000 2.348 415 C HN 0.276 nan 8.230 nan 0.000 0.519 416 V N 5.940 125.801 119.914 -0.088 0.000 3.041 416 V HA 0.153 3.983 4.120 -0.484 0.000 0.260 416 V C 1.883 178.028 176.094 0.086 0.000 1.105 416 V CA 2.292 64.441 62.300 -0.251 0.000 1.125 416 V CB -0.169 31.523 31.823 -0.218 0.000 0.730 416 V HN 1.072 nan 8.190 nan 0.000 0.479 417 G N -0.742 108.137 108.800 0.132 0.000 3.314 417 G HA2 0.017 3.686 3.960 -0.484 0.000 0.238 417 G HA3 0.017 3.686 3.960 -0.484 0.000 0.238 417 G C 1.266 176.224 174.900 0.095 0.000 1.184 417 G CA -0.323 44.861 45.100 0.140 0.000 0.806 417 G HN 0.440 nan 8.290 nan 0.000 0.536 418 R N -0.232 120.273 120.500 0.009 0.000 2.339 418 R HA 0.163 4.212 4.340 -0.484 0.000 0.199 418 R C 2.015 177.779 176.300 -0.894 0.000 1.018 418 R CA -0.025 55.796 56.100 -0.464 0.000 1.036 418 R CB -0.140 30.009 30.300 -0.252 0.000 0.899 418 R HN 0.467 nan 8.270 nan 0.000 0.473 419 I N 0.932 121.111 120.570 -0.652 0.000 2.530 419 I HA -0.267 3.613 4.170 -0.484 0.000 0.257 419 I C 1.369 177.276 176.117 -0.349 0.000 1.179 419 I CA 1.361 62.370 61.300 -0.485 0.000 1.440 419 I CB 0.190 38.136 38.000 -0.089 0.000 1.087 419 I HN 0.165 nan 8.210 nan 0.000 0.440 420 Q N 0.523 120.078 119.800 -0.408 0.000 2.403 420 Q HA -0.101 3.948 4.340 -0.484 0.000 0.203 420 Q C 1.632 177.115 176.000 -0.863 0.000 0.932 420 Q CA 0.535 56.102 55.803 -0.393 0.000 0.945 420 Q CB -0.254 28.445 28.738 -0.065 0.000 1.045 420 Q HN 0.815 nan 8.270 nan 0.000 0.511 421 W N 1.097 121.634 121.300 -1.272 0.000 2.331 421 W HA -0.211 4.158 4.660 -0.485 0.000 0.291 421 W C 1.297 177.435 176.519 -0.636 0.000 1.214 421 W CA 1.555 57.961 57.345 -1.565 0.000 1.228 421 W CB -1.185 27.591 29.460 -1.139 0.000 1.135 421 W HN 0.179 nan 8.180 nan 0.000 0.537 422 S N 0.683 115.476 115.700 -1.512 0.000 2.562 422 S HA 0.060 4.240 4.470 -0.484 0.000 0.221 422 S C 0.697 174.990 174.600 -0.511 0.000 0.975 422 S CA 0.038 57.462 58.200 -1.294 0.000 0.918 422 S CB -0.417 61.786 63.200 -1.660 0.000 0.772 422 S HN 0.254 nan 8.310 nan 0.000 0.531 423 K N 1.446 121.658 120.400 -0.314 0.000 2.360 423 K HA 0.484 4.514 4.320 -0.484 0.000 0.235 423 K C -1.422 175.257 176.600 0.133 0.000 1.077 423 K CA -0.388 55.856 56.287 -0.071 0.000 1.035 423 K CB 0.831 33.315 32.500 -0.027 0.000 1.623 423 K HN 0.227 nan 8.250 nan 0.000 0.462 424 L N 1.880 123.165 121.223 0.104 0.000 2.438 424 L HA 0.269 4.318 4.340 -0.484 0.000 0.270 424 L C -1.186 175.674 176.870 -0.017 0.000 0.972 424 L CA -0.557 54.374 54.840 0.152 0.000 0.831 424 L CB 1.976 44.206 42.059 0.286 0.000 1.273 424 L HN 0.315 nan 8.230 nan 0.000 0.405 425 Q N 3.367 123.107 119.800 -0.101 0.000 2.294 425 Q HA 0.528 4.578 4.340 -0.484 0.000 0.257 425 Q C -1.579 174.107 176.000 -0.524 0.000 0.955 425 Q CA -0.171 55.414 55.803 -0.363 0.000 0.936 425 Q CB 1.249 29.686 28.738 -0.501 0.000 1.188 425 Q HN 0.532 nan 8.270 nan 0.000 0.420 426 V N 6.005 125.623 119.914 -0.493 0.000 2.370 426 V HA 0.400 4.229 4.120 -0.484 0.000 0.279 426 V C -0.660 175.112 176.094 -0.537 0.000 1.029 426 V CA -0.494 61.566 62.300 -0.400 0.000 0.870 426 V CB 0.385 32.080 31.823 -0.214 0.000 0.984 426 V HN 0.647 nan 8.190 nan 0.000 0.451 427 F N 2.683 122.510 119.950 -0.205 0.000 2.361 427 F HA 0.358 4.600 4.527 -0.476 0.000 0.364 427 F C 0.455 176.092 175.800 -0.271 0.000 1.117 427 F CA -1.145 56.732 58.000 -0.206 0.000 1.071 427 F CB 1.090 39.983 39.000 -0.177 0.000 1.188 427 F HN 0.439 nan 8.300 nan 0.000 0.464 428 D N 3.388 123.754 120.400 -0.056 0.000 2.374 428 D HA 0.312 4.662 4.640 -0.484 0.000 0.240 428 D C 0.256 176.387 176.300 -0.282 0.000 1.229 428 D CA 0.149 54.044 54.000 -0.175 0.000 0.895 428 D CB 0.961 41.700 40.800 -0.102 0.000 1.046 428 D HN 0.588 nan 8.370 nan 0.000 0.498 429 A N 4.596 127.055 122.820 -0.601 0.000 2.708 429 A HA 0.159 4.188 4.320 -0.484 0.000 0.293 429 A C 1.621 178.900 177.584 -0.508 0.000 1.303 429 A CA -0.401 51.037 52.037 -0.997 0.000 0.949 429 A CB -0.049 17.769 19.000 -1.969 0.000 1.121 429 A HN 0.538 nan 8.150 nan 0.000 0.542 430 R N 0.450 120.785 120.500 -0.275 0.000 2.280 430 R HA -0.081 3.969 4.340 -0.484 0.000 0.207 430 R C 0.824 177.077 176.300 -0.079 0.000 1.043 430 R CA 1.169 57.179 56.100 -0.151 0.000 1.006 430 R CB 0.025 30.286 30.300 -0.066 0.000 0.885 430 R HN 0.671 nan 8.270 nan 0.000 0.467 431 D N -0.450 119.933 120.400 -0.028 0.000 2.349 431 D HA -0.072 4.278 4.640 -0.484 0.000 0.224 431 D C 0.306 176.686 176.300 0.135 0.000 1.029 431 D CA -0.166 53.873 54.000 0.064 0.000 0.879 431 D CB -0.478 40.382 40.800 0.101 0.000 0.906 431 D HN -0.010 nan 8.370 nan 0.000 0.528 432 C N 1.394 120.769 119.300 0.125 0.000 2.653 432 C HA 0.385 4.555 4.460 -0.484 0.000 0.421 432 C C 1.898 177.074 174.990 0.311 0.000 1.334 432 C CA 0.798 59.982 59.018 0.277 0.000 1.885 432 C CB -0.136 27.823 27.740 0.365 0.000 2.645 432 C HN 0.574 nan 8.230 nan 0.000 0.601 433 T N 0.451 115.224 114.554 0.364 0.000 2.958 433 T HA 0.259 4.319 4.350 -0.484 0.000 0.256 433 T C 0.379 175.270 174.700 0.318 0.000 0.983 433 T CA 0.603 62.935 62.100 0.386 0.000 0.924 433 T CB -0.061 68.954 68.868 0.245 0.000 1.136 433 T HN 0.844 nan 8.240 nan 0.000 0.506 434 T N -1.857 112.869 114.554 0.286 0.000 2.838 434 T HA 0.819 4.879 4.350 -0.484 0.000 0.292 434 T C 1.301 176.114 174.700 0.188 0.000 1.113 434 T CA -0.254 61.966 62.100 0.200 0.000 1.008 434 T CB 1.408 70.402 68.868 0.210 0.000 1.259 434 T HN 0.054 nan 8.240 nan 0.000 0.520 435 A N -0.322 122.597 122.820 0.165 0.000 1.930 435 A HA 0.072 4.101 4.320 -0.484 0.000 0.215 435 A C 1.968 179.543 177.584 -0.014 0.000 1.176 435 A CA 1.374 53.481 52.037 0.116 0.000 0.632 435 A CB -1.389 17.742 19.000 0.218 0.000 0.819 435 A HN 0.991 nan 8.150 nan 0.000 0.445 436 H N -0.367 118.792 119.070 0.148 0.000 2.319 436 H HA -0.070 5.204 4.556 1.197 0.000 0.299 436 H C 2.388 177.726 175.328 0.018 0.000 1.092 436 H CA 1.861 57.932 56.048 0.040 0.000 1.302 436 H CB -0.341 29.539 29.762 0.195 0.000 1.373 436 H HN 0.478 nan 8.280 nan 0.000 0.497 437 G N 0.172 109.102 108.800 0.218 0.000 2.476 437 G HA2 -0.309 3.360 3.960 -0.484 0.000 0.218 437 G HA3 -0.309 3.360 3.960 -0.484 0.000 0.218 437 G C 1.644 176.712 174.900 0.280 0.000 1.164 437 G CA 1.258 46.492 45.100 0.224 0.000 0.768 437 G HN 0.293 nan 8.290 nan 0.000 0.560 438 M N -0.545 119.166 119.600 0.185 0.000 2.080 438 M HA -0.008 4.181 4.480 -0.484 0.000 0.260 438 M C 2.349 178.678 176.300 0.049 0.000 1.068 438 M CA 1.509 56.842 55.300 0.055 0.000 1.109 438 M CB -0.488 31.937 32.600 -0.292 0.000 1.342 438 M HN 0.306 nan 8.290 nan 0.000 0.405 439 F N 1.317 121.047 119.950 -0.366 0.000 2.095 439 F HA -0.308 4.015 4.527 -0.339 0.000 0.298 439 F C 2.143 177.831 175.800 -0.188 0.000 1.104 439 F CA 2.014 59.732 58.000 -0.470 0.000 1.232 439 F CB -0.281 38.021 39.000 -1.163 0.000 0.987 439 F HN 0.174 nan 8.300 nan 0.000 0.475 440 N N -0.318 118.209 118.700 -0.289 0.000 2.069 440 N HA -0.272 4.178 4.740 -0.484 0.000 0.191 440 N C 1.818 177.159 175.510 -0.281 0.000 1.031 440 N CA 2.132 54.980 53.050 -0.337 0.000 0.852 440 N CB -0.820 37.547 38.487 -0.200 0.000 1.018 440 N HN 0.495 nan 8.380 nan 0.000 0.423 441 Y N 0.248 120.499 120.300 -0.081 0.000 2.165 441 Y HA -0.127 4.128 4.550 -0.491 0.000 0.286 441 Y C 2.197 178.053 175.900 -0.074 0.000 1.155 441 Y CA 1.226 59.300 58.100 -0.044 0.000 1.164 441 Y CB -0.099 38.456 38.460 0.160 0.000 0.978 441 Y HN 0.136 nan 8.280 nan 0.000 0.513 442 I N -1.573 119.064 120.570 0.112 0.000 2.286 442 I HA -0.321 3.559 4.170 -0.484 0.000 0.245 442 I C 2.244 178.296 176.117 -0.108 0.000 1.104 442 I CA 0.780 62.093 61.300 0.023 0.000 1.397 442 I CB -0.397 37.616 38.000 0.022 0.000 1.072 442 I HN 0.297 nan 8.210 nan 0.000 0.417 443 C N 0.798 119.915 119.300 -0.304 0.000 2.413 443 C HA -0.141 4.028 4.460 -0.484 0.000 0.276 443 C C 2.574 177.466 174.990 -0.164 0.000 1.248 443 C CA 0.785 59.627 59.018 -0.293 0.000 1.742 443 C CB -1.494 25.952 27.740 -0.489 0.000 2.017 443 C HN 0.551 nan 8.230 nan 0.000 0.481 444 N N 0.030 118.612 118.700 -0.196 0.000 2.166 444 N HA -0.138 4.311 4.740 -0.484 0.000 0.186 444 N C 1.441 176.859 175.510 -0.154 0.000 1.019 444 N CA 1.475 54.406 53.050 -0.200 0.000 0.856 444 N CB -0.848 37.448 38.487 -0.318 0.000 0.993 444 N HN 0.771 nan 8.380 nan 0.000 0.426 445 H N 0.310 119.233 119.070 -0.244 0.000 2.293 445 H HA -0.027 4.238 4.556 -0.484 0.000 0.300 445 H C 1.827 177.193 175.328 0.063 0.000 1.082 445 H CA 1.635 57.624 56.048 -0.099 0.000 1.308 445 H CB 0.059 29.810 29.762 -0.018 0.000 1.375 445 H HN -0.095 nan 8.280 nan 0.000 0.495 446 V N 1.064 121.131 119.914 0.255 0.000 2.287 446 V HA -0.288 3.541 4.120 -0.484 0.000 0.248 446 V C 2.518 178.694 176.094 0.137 0.000 1.053 446 V CA 2.346 64.749 62.300 0.172 0.000 1.027 446 V CB -0.575 31.268 31.823 0.034 0.000 0.646 446 V HN 0.446 nan 8.190 nan 0.000 0.447 447 K N -0.957 119.493 120.400 0.083 0.000 2.025 447 K HA -0.231 3.798 4.320 -0.484 0.000 0.207 447 K C 2.286 178.940 176.600 0.090 0.000 1.049 447 K CA 1.842 58.165 56.287 0.060 0.000 0.933 447 K CB -0.385 32.127 32.500 0.020 0.000 0.714 447 K HN 0.503 nan 8.250 nan 0.000 0.438 448 Y N 0.859 121.174 120.300 0.024 0.000 2.128 448 Y HA -0.262 3.996 4.550 -0.486 0.000 0.284 448 Y C 2.006 177.964 175.900 0.097 0.000 1.154 448 Y CA 2.027 60.169 58.100 0.071 0.000 1.149 448 Y CB -0.436 38.103 38.460 0.131 0.000 0.976 448 Y HN 0.183 nan 8.280 nan 0.000 0.505 449 A N -0.907 122.054 122.820 0.234 0.000 1.898 449 A HA -0.132 3.898 4.320 -0.484 0.000 0.216 449 A C 2.210 179.839 177.584 0.075 0.000 1.181 449 A CA 2.070 54.206 52.037 0.166 0.000 0.620 449 A CB -1.267 17.908 19.000 0.291 0.000 0.819 449 A HN 0.513 nan 8.150 nan 0.000 0.442 450 T N -0.141 114.463 114.554 0.083 0.000 2.708 450 T HA -0.127 3.933 4.350 -0.484 0.000 0.266 450 T C 1.105 175.806 174.700 0.001 0.000 1.037 450 T CA 1.443 63.581 62.100 0.063 0.000 1.146 450 T CB -0.410 68.497 68.868 0.065 0.000 0.865 450 T HN 0.659 nan 8.240 nan 0.000 0.435 451 N N 1.077 119.749 118.700 -0.046 0.000 2.727 451 N HA -0.228 4.221 4.740 -0.484 0.000 0.249 451 N C -0.282 175.196 175.510 -0.054 0.000 1.048 451 N CA 0.858 53.854 53.050 -0.089 0.000 0.714 451 N CB -1.622 36.767 38.487 -0.164 0.000 0.959 451 N HN 0.625 nan 8.380 nan 0.000 0.544 452 K N -2.575 117.807 120.400 -0.030 0.000 3.020 452 K HA -0.226 3.803 4.320 -0.484 0.000 0.266 452 K C 1.039 177.621 176.600 -0.030 0.000 1.067 452 K CA 1.090 57.362 56.287 -0.026 0.000 0.780 452 K CB -1.780 30.703 32.500 -0.029 0.000 1.220 452 K HN 0.975 nan 8.250 nan 0.000 0.483 453 G N 0.485 109.273 108.800 -0.021 0.000 2.231 453 G HA2 -0.295 3.374 3.960 -0.484 0.000 0.206 453 G HA3 -0.295 3.374 3.960 -0.484 0.000 0.206 453 G C -0.225 174.656 174.900 -0.033 0.000 0.996 453 G CA 0.035 45.123 45.100 -0.020 0.000 0.645 453 G HN 0.462 nan 8.290 nan 0.000 0.498 454 N N 1.457 120.125 118.700 -0.052 0.000 2.918 454 N HA 0.434 4.883 4.740 -0.484 0.000 0.247 454 N C 0.540 176.008 175.510 -0.071 0.000 1.117 454 N CA -0.500 52.500 53.050 -0.085 0.000 1.005 454 N CB -0.089 38.346 38.487 -0.088 0.000 1.297 454 N HN 0.280 nan 8.380 nan 0.000 0.513 455 L N 2.312 123.513 121.223 -0.037 0.000 2.461 455 L HA 0.242 4.292 4.340 -0.484 0.000 0.272 455 L C 0.567 177.540 176.870 0.173 0.000 1.197 455 L CA 0.198 55.097 54.840 0.099 0.000 0.836 455 L CB 0.504 42.722 42.059 0.265 0.000 1.105 455 L HN 0.388 nan 8.230 nan 0.000 0.477 456 R N 1.343 121.950 120.500 0.178 0.000 2.561 456 R HA 0.355 4.404 4.340 -0.484 0.000 0.297 456 R C -0.726 175.736 176.300 0.269 0.000 0.969 456 R CA -0.642 55.592 56.100 0.223 0.000 0.879 456 R CB 2.119 32.419 30.300 0.001 0.000 1.178 456 R HN 0.556 nan 8.270 nan 0.000 0.445 457 S N 1.335 117.195 115.700 0.267 0.000 2.562 457 S HA 0.487 4.666 4.470 -0.484 0.000 0.281 457 S C -0.289 174.361 174.600 0.083 0.000 1.333 457 S CA -0.220 58.033 58.200 0.088 0.000 1.052 457 S CB 1.210 64.405 63.200 -0.007 0.000 0.884 457 S HN 0.695 nan 8.310 nan 0.000 0.506 458 A N 2.487 125.309 122.820 0.003 0.000 2.604 458 A HA 0.791 4.820 4.320 -0.484 0.000 0.295 458 A C -1.271 176.325 177.584 0.022 0.000 1.067 458 A CA -0.639 51.339 52.037 -0.098 0.000 0.683 458 A CB 1.122 19.973 19.000 -0.248 0.000 1.281 458 A HN 0.792 nan 8.150 nan 0.000 0.407 459 I N 0.544 121.127 120.570 0.021 0.000 2.647 459 I HA 0.686 4.566 4.170 -0.484 0.000 0.295 459 I C -0.987 175.240 176.117 0.182 0.000 1.078 459 I CA -0.181 61.244 61.300 0.208 0.000 1.048 459 I CB 2.434 40.508 38.000 0.123 0.000 1.239 459 I HN 0.612 nan 8.210 nan 0.000 0.421 460 T N 7.727 122.425 114.554 0.239 0.000 2.792 460 T HA 0.569 4.628 4.350 -0.484 0.000 0.280 460 T C -0.413 174.105 174.700 -0.303 0.000 0.990 460 T CA -0.245 61.847 62.100 -0.014 0.000 0.960 460 T CB 0.996 69.875 68.868 0.018 0.000 0.939 460 T HN 0.301 nan 8.240 nan 0.000 0.439 461 I N 4.102 124.382 120.570 -0.484 0.000 2.390 461 I HA 0.390 4.270 4.170 -0.484 0.000 0.283 461 I C -0.463 175.302 176.117 -0.588 0.000 1.016 461 I CA -0.692 60.345 61.300 -0.439 0.000 1.151 461 I CB 0.616 38.345 38.000 -0.452 0.000 1.293 461 I HN 0.468 nan 8.210 nan 0.000 0.458 462 F N 6.601 126.470 119.950 -0.136 0.000 2.399 462 F HA 0.387 4.630 4.527 -0.474 0.000 0.313 462 F C -1.815 173.846 175.800 -0.233 0.000 1.202 462 F CA -2.147 55.690 58.000 -0.272 0.000 1.192 462 F CB -0.299 38.563 39.000 -0.230 0.000 1.256 462 F HN 0.218 nan 8.300 nan 0.000 0.558 463 P HA 0.006 nan 4.420 nan 0.000 0.267 463 P C -1.018 176.246 177.300 -0.060 0.000 1.200 463 P CA -0.268 62.684 63.100 -0.246 0.000 0.772 463 P CB 0.270 31.687 31.700 -0.472 0.000 0.855 464 Q N 2.701 122.428 119.800 -0.122 0.000 2.417 464 Q HA 0.142 4.191 4.340 -0.484 0.000 0.241 464 Q C 0.139 176.026 176.000 -0.189 0.000 1.008 464 Q CA -0.632 54.902 55.803 -0.450 0.000 0.901 464 Q CB 0.693 28.869 28.738 -0.936 0.000 1.259 464 Q HN 0.307 nan 8.270 nan 0.000 0.489 465 R N 0.787 121.177 120.500 -0.183 0.000 2.638 465 R HA -0.047 4.002 4.340 -0.484 0.000 0.268 465 R C 0.109 176.367 176.300 -0.070 0.000 1.006 465 R CA 1.251 57.316 56.100 -0.059 0.000 1.088 465 R CB 0.460 30.718 30.300 -0.070 0.000 0.950 465 R HN 0.965 nan 8.270 nan 0.000 0.419 466 T N -0.252 114.301 114.554 -0.000 0.000 3.422 466 T HA 0.020 4.080 4.350 -0.484 0.000 0.192 466 T C 0.843 175.541 174.700 -0.004 0.000 0.857 466 T CA 0.248 62.335 62.100 -0.021 0.000 1.400 466 T CB -0.328 68.520 68.868 -0.034 0.000 1.864 466 T HN 0.719 nan 8.240 nan 0.000 0.415 467 D N 0.705 121.119 120.400 0.024 0.000 2.349 467 D HA 0.312 4.661 4.640 -0.484 0.000 0.214 467 D C 1.587 177.929 176.300 0.070 0.000 1.063 467 D CA 0.563 54.589 54.000 0.043 0.000 0.847 467 D CB -0.477 40.352 40.800 0.049 0.000 0.933 467 D HN 0.960 nan 8.370 nan 0.000 0.513 468 G N 0.710 109.560 108.800 0.084 0.000 2.184 468 G HA2 -0.369 3.300 3.960 -0.484 0.000 0.264 468 G HA3 -0.369 3.300 3.960 -0.484 0.000 0.264 468 G C 0.923 175.866 174.900 0.072 0.000 0.975 468 G CA 0.417 45.556 45.100 0.066 0.000 0.642 468 G HN 0.454 nan 8.290 nan 0.000 0.536 469 K N -0.386 120.094 120.400 0.133 0.000 2.397 469 K HA 0.273 4.302 4.320 -0.484 0.000 0.202 469 K C 0.464 176.993 176.600 -0.118 0.000 1.022 469 K CA 0.095 56.404 56.287 0.036 0.000 1.141 469 K CB 0.259 32.779 32.500 0.034 0.000 0.857 469 K HN 0.540 nan 8.250 nan 0.000 0.514 470 H N -0.350 118.734 119.070 0.023 0.000 2.767 470 H HA 0.158 4.423 4.556 -0.485 0.000 0.235 470 H C -1.219 174.134 175.328 0.041 0.000 1.256 470 H CA -0.823 55.236 56.048 0.018 0.000 0.957 470 H CB 0.267 30.056 29.762 0.045 0.000 2.117 470 H HN -0.004 nan 8.280 nan 0.000 0.602 471 D N 0.530 120.996 120.400 0.110 0.000 2.424 471 D HA 0.033 4.382 4.640 -0.484 0.000 0.244 471 D C -0.037 176.321 176.300 0.097 0.000 1.134 471 D CA 0.328 54.415 54.000 0.145 0.000 0.881 471 D CB 0.446 41.303 40.800 0.095 0.000 1.191 471 D HN 0.106 nan 8.370 nan 0.000 0.445 472 F N 2.584 122.580 119.950 0.078 0.000 2.412 472 F HA 0.375 4.607 4.527 -0.491 0.000 0.348 472 F C 1.066 176.906 175.800 0.067 0.000 1.102 472 F CA -0.111 57.922 58.000 0.055 0.000 1.196 472 F CB 0.676 39.714 39.000 0.063 0.000 1.144 472 F HN -0.117 nan 8.300 nan 0.000 0.541 473 R N 1.736 122.355 120.500 0.197 0.000 2.626 473 R HA 0.506 4.555 4.340 -0.484 0.000 0.274 473 R C -1.693 174.743 176.300 0.228 0.000 1.031 473 R CA -0.953 55.269 56.100 0.204 0.000 0.898 473 R CB 2.003 32.421 30.300 0.197 0.000 1.222 473 R HN 0.360 nan 8.270 nan 0.000 0.455 474 V N 2.800 122.829 119.914 0.192 0.000 2.383 474 V HA 0.159 3.989 4.120 -0.484 0.000 0.275 474 V C 0.392 176.668 176.094 0.303 0.000 1.036 474 V CA -0.368 62.052 62.300 0.200 0.000 0.889 474 V CB 1.263 33.140 31.823 0.090 0.000 0.985 474 V HN 0.735 nan 8.190 nan 0.000 0.459 475 W N 2.263 123.620 121.300 0.095 0.000 2.476 475 W HA 0.042 4.428 4.660 -0.458 0.000 0.281 475 W C 1.091 177.653 176.519 0.072 0.000 1.230 475 W CA -0.307 57.178 57.345 0.234 0.000 1.287 475 W CB -0.611 29.127 29.460 0.463 0.000 1.108 475 W HN 0.541 nan 8.180 nan 0.000 0.567 476 N N 0.087 118.787 118.700 -0.001 0.000 2.374 476 N HA -0.020 4.430 4.740 -0.484 0.000 0.241 476 N C 1.328 176.636 175.510 -0.336 0.000 1.262 476 N CA 0.999 53.678 53.050 -0.618 0.000 0.880 476 N CB 0.533 38.796 38.487 -0.374 0.000 1.105 476 N HN -0.082 nan 8.380 nan 0.000 0.438 477 S N 0.280 115.756 115.700 -0.373 0.000 2.446 477 S HA 0.008 4.187 4.470 -0.484 0.000 0.225 477 S C 0.268 174.763 174.600 -0.176 0.000 1.016 477 S CA 0.484 58.574 58.200 -0.185 0.000 0.943 477 S CB 0.079 63.218 63.200 -0.101 0.000 0.786 477 S HN 0.646 nan 8.310 nan 0.000 0.508 478 Q N -0.529 119.145 119.800 -0.210 0.000 2.421 478 Q HA 0.511 4.561 4.340 -0.484 0.000 0.280 478 Q C 0.233 176.084 176.000 -0.248 0.000 1.085 478 Q CA -0.565 55.111 55.803 -0.213 0.000 0.807 478 Q CB 2.018 30.673 28.738 -0.137 0.000 1.405 478 Q HN 0.090 nan 8.270 nan 0.000 0.419 479 L N 0.564 121.638 121.223 -0.249 0.000 2.042 479 L HA -0.058 3.992 4.340 -0.484 0.000 0.210 479 L C 0.555 177.264 176.870 -0.268 0.000 1.076 479 L CA 1.441 56.148 54.840 -0.221 0.000 0.749 479 L CB -0.088 41.839 42.059 -0.220 0.000 0.893 479 L HN 0.509 nan 8.230 nan 0.000 0.432 480 I N -0.317 120.008 120.570 -0.408 0.000 2.389 480 I HA 0.354 4.234 4.170 -0.484 0.000 0.288 480 I C -0.183 175.325 176.117 -1.015 0.000 0.999 480 I CA -0.252 60.641 61.300 -0.678 0.000 1.129 480 I CB 1.516 39.056 38.000 -0.766 0.000 1.288 480 I HN 0.070 nan 8.210 nan 0.000 0.444 481 R N 4.190 124.231 120.500 -0.765 0.000 2.716 481 R HA 0.483 4.533 4.340 -0.484 0.000 0.271 481 R C -1.708 174.358 176.300 -0.390 0.000 1.028 481 R CA -1.016 54.744 56.100 -0.566 0.000 0.883 481 R CB 2.484 32.665 30.300 -0.199 0.000 1.250 481 R HN 0.393 nan 8.270 nan 0.000 0.465 482 Y N 0.211 120.544 120.300 0.056 0.000 2.352 482 Y HA 0.486 4.746 4.550 -0.484 0.000 0.326 482 Y C 0.817 176.796 175.900 0.131 0.000 1.166 482 Y CA -0.775 57.418 58.100 0.155 0.000 1.182 482 Y CB 1.520 40.171 38.460 0.317 0.000 1.216 482 Y HN 0.607 nan 8.280 nan 0.000 0.474 483 A N 1.539 124.531 122.820 0.286 0.000 2.366 483 A HA 0.606 4.636 4.320 -0.484 0.000 0.249 483 A C 0.373 177.872 177.584 -0.143 0.000 1.084 483 A CA 0.242 52.291 52.037 0.019 0.000 0.794 483 A CB -0.136 18.875 19.000 0.018 0.000 1.034 483 A HN 0.882 nan 8.150 nan 0.000 0.491 484 G N -0.465 108.125 108.800 -0.351 0.000 2.566 484 G HA2 0.587 4.257 3.960 -0.484 0.000 0.311 484 G HA3 0.587 4.257 3.960 -0.484 0.000 0.311 484 G C -1.461 173.156 174.900 -0.471 0.000 1.322 484 G CA -0.300 44.621 45.100 -0.297 0.000 0.969 484 G HN 0.543 nan 8.290 nan 0.000 0.490 485 Y N 0.977 121.296 120.300 0.032 0.000 2.361 485 Y HA 0.403 4.661 4.550 -0.487 0.000 0.337 485 Y C 0.584 176.484 175.900 -0.001 0.000 0.965 485 Y CA -0.998 57.114 58.100 0.021 0.000 1.091 485 Y CB 2.284 40.755 38.460 0.017 0.000 1.182 485 Y HN 0.253 nan 8.280 nan 0.000 0.450 486 K N 3.388 123.866 120.400 0.130 0.000 2.379 486 K HA 0.164 4.193 4.320 -0.484 0.000 0.284 486 K C -0.518 176.126 176.600 0.074 0.000 1.044 486 K CA -0.139 56.193 56.287 0.074 0.000 0.974 486 K CB 0.737 33.265 32.500 0.046 0.000 0.962 486 K HN 0.700 nan 8.250 nan 0.000 0.474 487 Q N 2.677 122.504 119.800 0.046 0.000 2.235 487 Q HA 0.153 4.202 4.340 -0.484 0.000 0.256 487 Q C -1.694 174.311 176.000 0.009 0.000 0.951 487 Q CA -2.099 53.718 55.803 0.023 0.000 0.890 487 Q CB 1.418 30.163 28.738 0.012 0.000 1.279 487 Q HN 0.291 nan 8.270 nan 0.000 0.444 488 P HA -0.259 nan 4.420 nan 0.000 0.218 488 P C 0.450 177.747 177.300 -0.005 0.000 1.154 488 P CA 1.495 64.592 63.100 -0.005 0.000 0.872 488 P CB 0.247 31.939 31.700 -0.013 0.000 0.790 489 D N -1.907 118.490 120.400 -0.006 0.000 2.220 489 D HA -0.168 4.181 4.640 -0.484 0.000 0.198 489 D C 1.604 177.903 176.300 -0.002 0.000 1.001 489 D CA 2.225 56.221 54.000 -0.006 0.000 0.875 489 D CB -0.651 40.145 40.800 -0.007 0.000 0.921 489 D HN 0.247 nan 8.370 nan 0.000 0.454 490 G N -1.408 107.394 108.800 0.002 0.000 2.284 490 G HA2 -0.279 3.390 3.960 -0.484 0.000 0.216 490 G HA3 -0.279 3.390 3.960 -0.484 0.000 0.216 490 G C 0.581 175.485 174.900 0.006 0.000 1.009 490 G CA 0.618 45.721 45.100 0.005 0.000 0.625 490 G HN 0.719 nan 8.290 nan 0.000 0.501 491 S N -0.237 115.466 115.700 0.004 0.000 2.625 491 S HA 0.693 4.872 4.470 -0.484 0.000 0.262 491 S C 0.011 174.616 174.600 0.008 0.000 1.223 491 S CA 0.693 58.895 58.200 0.003 0.000 0.993 491 S CB 1.564 64.764 63.200 -0.001 0.000 1.051 491 S HN 0.705 nan 8.310 nan 0.000 0.562 492 T N 1.284 115.838 114.554 0.000 0.000 2.841 492 T HA 0.506 4.566 4.350 -0.484 0.000 0.285 492 T C -0.987 173.710 174.700 -0.006 0.000 0.991 492 T CA -0.470 61.631 62.100 0.002 0.000 0.966 492 T CB 1.070 69.925 68.868 -0.022 0.000 0.962 492 T HN 0.542 nan 8.240 nan 0.000 0.438 493 L N 3.892 125.145 121.223 0.050 0.000 2.289 493 L HA 0.732 4.781 4.340 -0.484 0.000 0.285 493 L C 0.806 177.716 176.870 0.067 0.000 1.049 493 L CA 1.251 56.128 54.840 0.061 0.000 0.804 493 L CB -0.014 42.108 42.059 0.104 0.000 1.195 493 L HN 0.972 nan 8.230 nan 0.000 0.428 494 G N 3.988 112.750 108.800 -0.063 0.000 2.498 494 G HA2 -0.246 3.424 3.960 -0.484 0.000 0.245 494 G HA3 -0.246 3.424 3.960 -0.484 0.000 0.245 494 G C -0.659 173.944 174.900 -0.496 0.000 1.204 494 G CA 0.044 45.066 45.100 -0.130 0.000 0.933 494 G HN 0.818 nan 8.290 nan 0.000 0.574 495 D N 1.775 122.034 120.400 -0.235 0.000 2.380 495 D HA 0.546 4.896 4.640 -0.484 0.000 0.230 495 D C -0.969 175.271 176.300 -0.099 0.000 1.154 495 D CA -1.946 51.914 54.000 -0.233 0.000 0.859 495 D CB 1.367 42.366 40.800 0.333 0.000 1.045 495 D HN 0.001 nan 8.370 nan 0.000 0.495 496 P HA -0.047 nan 4.420 nan 0.000 0.222 496 P C 0.941 178.253 177.300 0.021 0.000 1.147 496 P CA 0.653 63.726 63.100 -0.046 0.000 0.790 496 P CB 0.229 31.902 31.700 -0.046 0.000 0.780 497 A N -0.213 122.647 122.820 0.067 0.000 2.070 497 A HA -0.152 3.878 4.320 -0.484 0.000 0.220 497 A C 1.688 179.335 177.584 0.106 0.000 1.159 497 A CA 1.483 53.581 52.037 0.103 0.000 0.656 497 A CB -0.877 18.214 19.000 0.151 0.000 0.800 497 A HN 0.164 nan 8.150 nan 0.000 0.453 498 N N -0.824 117.931 118.700 0.092 0.000 2.200 498 N HA 0.139 4.589 4.740 -0.484 0.000 0.224 498 N C 1.128 176.667 175.510 0.049 0.000 1.179 498 N CA 0.241 53.354 53.050 0.105 0.000 0.877 498 N CB 0.648 39.212 38.487 0.128 0.000 1.072 498 N HN 0.186 nan 8.380 nan 0.000 0.519 499 V N 1.237 121.156 119.914 0.008 0.000 2.255 499 V HA -0.282 3.547 4.120 -0.484 0.000 0.247 499 V C 2.604 178.674 176.094 -0.040 0.000 1.051 499 V CA 1.917 64.196 62.300 -0.035 0.000 1.018 499 V CB -0.383 31.431 31.823 -0.014 0.000 0.641 499 V HN 0.371 nan 8.190 nan 0.000 0.445 500 Q N -1.058 118.730 119.800 -0.019 0.000 2.084 500 Q HA -0.238 3.812 4.340 -0.484 0.000 0.202 500 Q C 2.168 178.041 176.000 -0.212 0.000 0.978 500 Q CA 2.170 57.916 55.803 -0.095 0.000 0.844 500 Q CB -0.213 28.491 28.738 -0.057 0.000 0.898 500 Q HN 0.637 nan 8.270 nan 0.000 0.426 501 F N 0.907 120.681 119.950 -0.293 0.000 2.134 501 F HA -0.170 4.061 4.527 -0.492 0.000 0.299 501 F C 2.061 177.737 175.800 -0.208 0.000 1.097 501 F CA 1.889 59.686 58.000 -0.338 0.000 1.264 501 F CB -0.506 38.394 39.000 -0.166 0.000 1.001 501 F HN 0.014 nan 8.300 nan 0.000 0.479 502 T N 0.340 114.787 114.554 -0.178 0.000 2.665 502 T HA -0.243 3.816 4.350 -0.484 0.000 0.268 502 T C 1.719 176.318 174.700 -0.169 0.000 1.035 502 T CA 1.965 63.942 62.100 -0.205 0.000 1.151 502 T CB -0.429 68.337 68.868 -0.171 0.000 0.862 502 T HN 0.425 nan 8.240 nan 0.000 0.438 503 E N 0.503 120.614 120.200 -0.149 0.000 2.110 503 E HA -0.073 3.987 4.350 -0.484 0.000 0.193 503 E C 2.217 178.722 176.600 -0.159 0.000 0.988 503 E CA 0.902 57.239 56.400 -0.105 0.000 0.804 503 E CB -0.316 29.329 29.700 -0.092 0.000 0.745 503 E HN 0.498 nan 8.360 nan 0.000 0.458 504 I N 0.750 121.152 120.570 -0.280 0.000 2.226 504 I HA -0.314 3.566 4.170 -0.484 0.000 0.245 504 I C 2.489 178.442 176.117 -0.274 0.000 1.100 504 I CA 0.668 61.807 61.300 -0.267 0.000 1.374 504 I CB -0.341 37.459 38.000 -0.333 0.000 1.057 504 I HN 0.252 nan 8.210 nan 0.000 0.413 505 C N 0.939 119.978 119.300 -0.434 0.000 2.413 505 C HA -0.187 3.982 4.460 -0.484 0.000 0.277 505 C C 2.735 177.704 174.990 -0.035 0.000 1.228 505 C CA 0.782 59.607 59.018 -0.322 0.000 1.731 505 C CB -0.896 26.554 27.740 -0.484 0.000 2.042 505 C HN 0.430 nan 8.230 nan 0.000 0.468 506 I N 0.264 120.862 120.570 0.046 0.000 2.179 506 I HA -0.282 3.598 4.170 -0.484 0.000 0.242 506 I C 2.747 178.857 176.117 -0.012 0.000 1.088 506 I CA 1.722 63.072 61.300 0.083 0.000 1.357 506 I CB -0.678 37.372 38.000 0.083 0.000 1.051 506 I HN 0.460 nan 8.210 nan 0.000 0.409 507 Q N 0.389 120.153 119.800 -0.061 0.000 2.135 507 Q HA -0.240 3.810 4.340 -0.484 0.000 0.204 507 Q C 2.068 177.994 176.000 -0.123 0.000 0.981 507 Q CA 1.326 57.072 55.803 -0.096 0.000 0.856 507 Q CB 0.140 28.810 28.738 -0.112 0.000 0.902 507 Q HN 0.440 nan 8.270 nan 0.000 0.425 508 Q N -1.790 117.934 119.800 -0.126 0.000 2.451 508 Q HA 0.076 4.126 4.340 -0.484 0.000 0.206 508 Q C 0.958 176.894 176.000 -0.107 0.000 0.947 508 Q CA 1.042 56.758 55.803 -0.144 0.000 0.937 508 Q CB 1.381 30.017 28.738 -0.170 0.000 1.025 508 Q HN 0.589 nan 8.270 nan 0.000 0.511 509 G N -0.697 108.070 108.800 -0.055 0.000 2.485 509 G HA2 -0.185 3.484 3.960 -0.484 0.000 0.181 509 G HA3 -0.185 3.484 3.960 -0.484 0.000 0.181 509 G C -0.456 174.467 174.900 0.038 0.000 0.999 509 G CA -0.404 44.677 45.100 -0.032 0.000 0.721 509 G HN 0.236 nan 8.290 nan 0.000 0.486 510 W N 3.463 124.686 121.300 -0.127 0.000 2.314 510 W HA 0.508 4.872 4.660 -0.493 0.000 0.339 510 W C 0.403 176.886 176.519 -0.059 0.000 1.293 510 W CA 0.147 57.434 57.345 -0.097 0.000 1.288 510 W CB 0.488 29.889 29.460 -0.098 0.000 1.186 510 W HN 0.047 nan 8.180 nan 0.000 0.566 511 K N 5.849 125.948 120.400 -0.502 0.000 2.266 511 K HA 0.492 4.521 4.320 -0.484 0.000 0.274 511 K C 0.010 175.907 176.600 -1.172 0.000 1.090 511 K CA -0.462 55.471 56.287 -0.589 0.000 0.925 511 K CB 0.431 32.722 32.500 -0.347 0.000 1.225 511 K HN 0.452 nan 8.250 nan 0.000 0.458 512 A N 4.157 126.338 122.820 -1.065 0.000 2.409 512 A HA 0.251 4.281 4.320 -0.484 0.000 0.262 512 A C -1.457 175.763 177.584 -0.606 0.000 1.113 512 A CA -1.140 50.173 52.037 -1.207 0.000 0.790 512 A CB 0.082 18.821 19.000 -0.434 0.000 1.046 512 A HN 0.536 nan 8.150 nan 0.000 0.496 513 P HA 0.019 nan 4.420 nan 0.000 0.245 513 P C -0.120 177.029 177.300 -0.251 0.000 1.212 513 P CA -0.147 62.812 63.100 -0.235 0.000 0.774 513 P CB 0.019 31.665 31.700 -0.090 0.000 0.999 514 R N -0.349 119.897 120.500 -0.423 0.000 3.188 514 R HA -0.106 3.943 4.340 -0.484 0.000 0.247 514 R C 0.633 176.706 176.300 -0.377 0.000 0.918 514 R CA 0.445 56.052 56.100 -0.821 0.000 0.629 514 R CB -2.047 27.834 30.300 -0.699 0.000 1.087 514 R HN 0.384 nan 8.270 nan 0.000 0.462 515 G N -0.813 107.935 108.800 -0.086 0.000 3.013 515 G HA2 0.410 4.079 3.960 -0.484 0.000 0.278 515 G HA3 0.410 4.079 3.960 -0.484 0.000 0.278 515 G C 0.174 175.157 174.900 0.139 0.000 1.353 515 G CA -0.600 44.522 45.100 0.038 0.000 1.043 515 G HN 0.239 nan 8.290 nan 0.000 0.523 516 R N -1.492 119.022 120.500 0.023 0.000 2.161 516 R HA 0.192 4.242 4.340 -0.484 0.000 0.213 516 R C -0.030 176.004 176.300 -0.444 0.000 1.055 516 R CA 0.801 56.782 56.100 -0.199 0.000 0.996 516 R CB -0.075 30.019 30.300 -0.344 0.000 0.901 516 R HN 0.375 nan 8.270 nan 0.000 0.456 517 F N 1.102 121.085 119.950 0.054 0.000 2.576 517 F HA 0.257 4.492 4.527 -0.487 0.000 0.365 517 F C -1.130 174.730 175.800 0.100 0.000 1.506 517 F CA -1.140 56.690 58.000 -0.283 0.000 1.113 517 F CB 0.944 39.588 39.000 -0.594 0.000 1.293 517 F HN -0.191 nan 8.300 nan 0.000 0.540 518 D N 1.840 122.516 120.400 0.460 0.000 2.316 518 D HA 0.167 4.516 4.640 -0.484 0.000 0.245 518 D C 0.284 176.921 176.300 0.560 0.000 1.171 518 D CA 0.033 54.344 54.000 0.518 0.000 0.856 518 D CB 2.075 43.224 40.800 0.581 0.000 1.090 518 D HN -0.056 nan 8.370 nan 0.000 0.476 519 V N 3.622 123.810 119.914 0.456 0.000 2.509 519 V HA -0.082 3.747 4.120 -0.484 0.000 0.297 519 V C 1.128 177.285 176.094 0.104 0.000 1.014 519 V CA -0.080 62.339 62.300 0.198 0.000 1.127 519 V CB -0.163 31.725 31.823 0.108 0.000 0.925 519 V HN 0.363 nan 8.190 nan 0.000 0.480 520 L N 8.582 129.767 121.223 -0.063 0.000 2.467 520 L HA 0.252 4.301 4.340 -0.484 0.000 0.270 520 L C -1.617 175.071 176.870 -0.304 0.000 1.205 520 L CA -1.121 53.541 54.840 -0.296 0.000 0.828 520 L CB 0.436 42.431 42.059 -0.106 0.000 1.101 520 L HN 0.490 nan 8.230 nan 0.000 0.479 521 P HA 0.216 nan 4.420 nan 0.000 0.278 521 P C -1.005 176.228 177.300 -0.113 0.000 1.258 521 P CA -0.527 62.372 63.100 -0.336 0.000 0.811 521 P CB 0.865 32.206 31.700 -0.599 0.000 1.063 522 L N 0.932 122.165 121.223 0.017 0.000 2.375 522 L HA 0.393 4.442 4.340 -0.484 0.000 0.271 522 L C 0.616 177.560 176.870 0.123 0.000 1.107 522 L CA -0.539 54.375 54.840 0.123 0.000 0.806 522 L CB 0.328 42.498 42.059 0.185 0.000 1.146 522 L HN 0.238 nan 8.230 nan 0.000 0.447 523 L N 4.649 125.980 121.223 0.181 0.000 2.377 523 L HA 0.504 4.553 4.340 -0.484 0.000 0.270 523 L C -1.092 175.784 176.870 0.009 0.000 0.991 523 L CA -0.320 54.543 54.840 0.039 0.000 0.851 523 L CB 1.180 43.299 42.059 0.100 0.000 1.218 523 L HN 0.518 nan 8.230 nan 0.000 0.420 524 L N 4.305 125.513 121.223 -0.025 0.000 2.341 524 L HA 0.510 4.559 4.340 -0.484 0.000 0.278 524 L C -0.416 176.381 176.870 -0.122 0.000 1.005 524 L CA -0.423 54.414 54.840 -0.004 0.000 0.818 524 L CB 2.070 44.170 42.059 0.070 0.000 1.259 524 L HN 0.547 nan 8.230 nan 0.000 0.418 525 Q N 2.993 122.727 119.800 -0.110 0.000 2.333 525 Q HA 0.714 4.763 4.340 -0.484 0.000 0.268 525 Q C -1.430 174.431 176.000 -0.232 0.000 1.007 525 Q CA -0.622 55.081 55.803 -0.168 0.000 0.810 525 Q CB 2.149 30.850 28.738 -0.062 0.000 1.264 525 Q HN 0.762 nan 8.270 nan 0.000 0.452 526 A N 4.271 126.881 122.820 -0.350 0.000 2.318 526 A HA 0.378 4.407 4.320 -0.484 0.000 0.324 526 A C 0.190 177.284 177.584 -0.816 0.000 1.170 526 A CA -0.308 51.267 52.037 -0.770 0.000 0.810 526 A CB 0.569 19.377 19.000 -0.319 0.000 1.198 526 A HN 1.140 nan 8.150 nan 0.000 0.484 527 N N 1.167 119.018 118.700 -1.414 0.000 2.747 527 N HA -0.236 4.214 4.740 -0.484 0.000 0.249 527 N C 0.959 176.320 175.510 -0.248 0.000 1.107 527 N CA 1.228 53.949 53.050 -0.548 0.000 0.707 527 N CB -0.707 37.662 38.487 -0.198 0.000 1.054 527 N HN 2.228 nan 8.380 nan 0.000 0.555 528 G N -1.157 107.493 108.800 -0.250 0.000 2.168 528 G HA2 -0.332 3.337 3.960 -0.484 0.000 0.263 528 G HA3 -0.332 3.337 3.960 -0.484 0.000 0.263 528 G C 0.207 175.081 174.900 -0.043 0.000 0.977 528 G CA 0.601 45.628 45.100 -0.121 0.000 0.659 528 G HN 0.580 nan 8.290 nan 0.000 0.533 529 N N 0.933 119.566 118.700 -0.110 0.000 2.347 529 N HA 0.291 4.740 4.740 -0.484 0.000 0.253 529 N C 0.001 175.491 175.510 -0.035 0.000 1.274 529 N CA -0.291 52.737 53.050 -0.037 0.000 0.941 529 N CB 0.268 38.719 38.487 -0.060 0.000 1.200 529 N HN 0.151 nan 8.380 nan 0.000 0.514 530 D N 1.307 121.739 120.400 0.054 0.000 2.455 530 D HA 0.119 4.469 4.640 -0.484 0.000 0.241 530 D C -1.845 174.347 176.300 -0.181 0.000 1.138 530 D CA -0.516 53.498 54.000 0.024 0.000 0.877 530 D CB 0.151 41.097 40.800 0.243 0.000 1.187 530 D HN 0.269 nan 8.370 nan 0.000 0.451 531 P HA 0.143 nan 4.420 nan 0.000 0.274 531 P C -0.568 176.524 177.300 -0.347 0.000 1.231 531 P CA -0.219 62.565 63.100 -0.526 0.000 0.790 531 P CB 1.246 32.210 31.700 -1.227 0.000 0.951 532 E N 0.504 120.539 120.200 -0.275 0.000 2.299 532 E HA 0.503 4.562 4.350 -0.484 0.000 0.265 532 E C -0.544 175.780 176.600 -0.459 0.000 0.911 532 E CA -1.020 55.171 56.400 -0.348 0.000 0.789 532 E CB 1.614 31.087 29.700 -0.377 0.000 1.246 532 E HN 0.339 nan 8.360 nan 0.000 0.427 533 L N 1.843 122.693 121.223 -0.622 0.000 2.357 533 L HA 0.535 4.585 4.340 -0.484 0.000 0.273 533 L C -0.948 175.311 176.870 -1.018 0.000 1.080 533 L CA -0.387 54.117 54.840 -0.559 0.000 0.803 533 L CB 0.379 42.232 42.059 -0.344 0.000 1.174 533 L HN 0.461 nan 8.230 nan 0.000 0.443 534 F N 0.251 120.000 119.950 -0.335 0.000 2.615 534 F HA 0.280 3.710 4.527 -1.829 0.000 0.312 534 F C -0.277 175.324 175.800 -0.331 0.000 1.119 534 F CA -0.753 56.923 58.000 -0.541 0.000 0.979 534 F CB 1.842 40.177 39.000 -1.108 0.000 1.266 534 F HN 0.272 nan 8.300 nan 0.000 0.444 535 Q N 3.021 122.783 119.800 -0.064 0.000 2.322 535 Q HA 0.535 4.585 4.340 -0.484 0.000 0.256 535 Q C -0.557 175.574 176.000 0.218 0.000 0.960 535 Q CA -0.228 55.624 55.803 0.082 0.000 0.934 535 Q CB 0.788 29.607 28.738 0.134 0.000 1.200 535 Q HN 0.564 nan 8.270 nan 0.000 0.435 536 I N 6.881 127.622 120.570 0.285 0.000 2.821 536 I HA -0.017 3.862 4.170 -0.484 0.000 0.294 536 I C -1.791 174.462 176.117 0.226 0.000 1.210 536 I CA -1.370 60.124 61.300 0.323 0.000 1.430 536 I CB 0.151 38.244 38.000 0.154 0.000 1.356 536 I HN 0.530 nan 8.210 nan 0.000 0.563 537 P HA -0.007 nan 4.420 nan 0.000 0.261 537 P C -1.976 175.389 177.300 0.108 0.000 1.183 537 P CA -0.761 62.431 63.100 0.154 0.000 0.761 537 P CB 0.064 31.834 31.700 0.116 0.000 0.785 538 P HA -0.231 nan 4.420 nan 0.000 0.216 538 P C 1.386 178.727 177.300 0.069 0.000 1.150 538 P CA 1.450 64.604 63.100 0.091 0.000 0.843 538 P CB -0.205 31.550 31.700 0.093 0.000 0.787 539 E N 0.063 120.300 120.200 0.061 0.000 2.409 539 E HA -0.127 3.933 4.350 -0.484 0.000 0.198 539 E C 1.512 178.134 176.600 0.037 0.000 1.024 539 E CA 0.973 57.400 56.400 0.045 0.000 0.861 539 E CB -0.975 28.749 29.700 0.040 0.000 0.788 539 E HN 0.325 nan 8.360 nan 0.000 0.521 540 L N 0.967 122.214 121.223 0.039 0.000 2.567 540 L HA 0.143 4.193 4.340 -0.484 0.000 0.225 540 L C 0.493 177.381 176.870 0.030 0.000 1.119 540 L CA -0.133 54.724 54.840 0.028 0.000 0.871 540 L CB 0.647 42.715 42.059 0.014 0.000 1.036 540 L HN -0.125 nan 8.230 nan 0.000 0.459 541 V N 2.231 122.167 119.914 0.037 0.000 2.304 541 V HA 0.126 3.955 4.120 -0.484 0.000 0.262 541 V C 0.071 176.194 176.094 0.049 0.000 1.061 541 V CA -0.510 61.809 62.300 0.033 0.000 0.872 541 V CB 1.102 32.941 31.823 0.026 0.000 1.077 541 V HN 0.065 nan 8.190 nan 0.000 0.480 542 L N 5.610 126.865 121.223 0.052 0.000 2.433 542 L HA 0.384 4.434 4.340 -0.484 0.000 0.275 542 L C 0.196 177.100 176.870 0.056 0.000 1.128 542 L CA 0.837 55.701 54.840 0.040 0.000 0.875 542 L CB 0.154 42.230 42.059 0.028 0.000 1.171 542 L HN 0.647 nan 8.230 nan 0.000 0.463 543 E N 3.134 123.353 120.200 0.031 0.000 2.263 543 E HA 0.611 4.670 4.350 -0.484 0.000 0.264 543 E C -1.410 175.151 176.600 -0.066 0.000 0.923 543 E CA -0.992 55.431 56.400 0.038 0.000 0.802 543 E CB 2.424 32.178 29.700 0.091 0.000 1.228 543 E HN 0.391 nan 8.360 nan 0.000 0.417 544 V N 3.686 123.537 119.914 -0.105 0.000 2.376 544 V HA 0.293 4.122 4.120 -0.484 0.000 0.287 544 V C -2.316 173.758 176.094 -0.035 0.000 1.015 544 V CA -1.937 60.252 62.300 -0.184 0.000 0.834 544 V CB 1.381 32.870 31.823 -0.557 0.000 1.001 544 V HN 0.557 nan 8.190 nan 0.000 0.428 545 P HA 0.198 nan 4.420 nan 0.000 0.268 545 P C -0.745 176.613 177.300 0.097 0.000 1.204 545 P CA -0.050 63.068 63.100 0.031 0.000 0.768 545 P CB 0.811 32.528 31.700 0.027 0.000 0.842 546 I N 4.656 125.331 120.570 0.175 0.000 2.297 546 I HA 0.274 4.153 4.170 -0.484 0.000 0.291 546 I C 1.164 177.490 176.117 0.349 0.000 1.033 546 I CA -0.386 61.084 61.300 0.284 0.000 1.253 546 I CB 0.188 38.441 38.000 0.423 0.000 1.396 546 I HN 0.403 nan 8.210 nan 0.000 0.476 547 R N 5.374 126.026 120.500 0.254 0.000 2.892 547 R HA 0.532 4.581 4.340 -0.484 0.000 0.265 547 R C -1.032 175.304 176.300 0.059 0.000 1.025 547 R CA -0.674 55.575 56.100 0.247 0.000 0.982 547 R CB 1.947 32.377 30.300 0.216 0.000 1.185 547 R HN 0.540 nan 8.270 nan 0.000 0.484 548 H N 1.624 120.588 119.070 -0.177 0.000 2.469 548 H HA 0.301 4.567 4.556 -0.484 0.000 0.342 548 H C -1.745 173.286 175.328 -0.494 0.000 1.115 548 H CA -2.054 53.732 56.048 -0.436 0.000 1.204 548 H CB 2.436 31.871 29.762 -0.544 0.000 1.492 548 H HN 0.330 nan 8.280 nan 0.000 0.499 549 P HA -0.048 nan 4.420 nan 0.000 0.226 549 P C 0.292 177.307 177.300 -0.475 0.000 1.153 549 P CA 1.126 63.594 63.100 -1.054 0.000 0.777 549 P CB 0.712 31.590 31.700 -1.370 0.000 0.794 550 K N -1.499 118.742 120.400 -0.264 0.000 2.403 550 K HA 0.176 4.205 4.320 -0.484 0.000 0.199 550 K C 0.670 177.134 176.600 -0.227 0.000 1.199 550 K CA 0.019 56.147 56.287 -0.265 0.000 0.924 550 K CB 0.081 32.346 32.500 -0.393 0.000 1.137 550 K HN 0.080 nan 8.250 nan 0.000 0.510 551 F N 3.207 123.022 119.950 -0.226 0.000 2.439 551 F HA 0.035 4.271 4.527 -0.485 0.000 0.356 551 F C 1.215 176.691 175.800 -0.541 0.000 1.161 551 F CA -0.768 56.826 58.000 -0.676 0.000 1.151 551 F CB 0.561 38.700 39.000 -1.435 0.000 1.222 551 F HN 0.024 nan 8.300 nan 0.000 0.558 552 D N 4.628 124.954 120.400 -0.123 0.000 2.182 552 D HA -0.199 4.150 4.640 -0.484 0.000 0.201 552 D C 1.989 178.312 176.300 0.038 0.000 0.986 552 D CA 1.265 55.261 54.000 -0.007 0.000 0.847 552 D CB 0.030 40.873 40.800 0.071 0.000 0.942 552 D HN 0.671 nan 8.370 nan 0.000 0.467 553 W N -0.587 120.813 121.300 0.167 0.000 2.595 553 W HA -0.061 4.308 4.660 -0.485 0.000 0.257 553 W C 1.618 178.213 176.519 0.126 0.000 1.267 553 W CA -0.387 57.017 57.345 0.100 0.000 1.300 553 W CB -1.425 28.046 29.460 0.018 0.000 1.120 553 W HN -0.110 nan 8.180 nan 0.000 0.618 554 F N 3.865 123.684 119.950 -0.218 0.000 2.120 554 F HA -0.305 3.931 4.527 -0.485 0.000 0.300 554 F C 2.738 178.614 175.800 0.126 0.000 1.095 554 F CA 3.419 61.389 58.000 -0.050 0.000 1.249 554 F CB -0.259 38.632 39.000 -0.181 0.000 0.995 554 F HN -0.118 nan 8.300 nan 0.000 0.480 555 K N -0.570 119.992 120.400 0.271 0.000 2.211 555 K HA -0.210 3.819 4.320 -0.484 0.000 0.204 555 K C 1.301 177.972 176.600 0.119 0.000 1.047 555 K CA 1.901 58.304 56.287 0.193 0.000 0.935 555 K CB -0.627 31.972 32.500 0.164 0.000 0.728 555 K HN 0.197 nan 8.250 nan 0.000 0.452 556 D N 1.252 121.729 120.400 0.128 0.000 2.350 556 D HA -0.058 4.291 4.640 -0.484 0.000 0.216 556 D C 1.736 178.062 176.300 0.044 0.000 0.968 556 D CA 0.689 54.746 54.000 0.095 0.000 0.894 556 D CB -0.014 40.858 40.800 0.120 0.000 0.909 556 D HN 0.290 nan 8.370 nan 0.000 0.520 557 L N -0.278 120.939 121.223 -0.010 0.000 2.376 557 L HA 0.045 4.095 4.340 -0.484 0.000 0.219 557 L C 1.518 178.387 176.870 -0.003 0.000 1.133 557 L CA 0.574 55.370 54.840 -0.072 0.000 0.816 557 L CB -0.342 41.559 42.059 -0.265 0.000 0.933 557 L HN 0.098 nan 8.230 nan 0.000 0.449 558 G N 0.783 109.605 108.800 0.037 0.000 2.198 558 G HA2 -0.277 3.392 3.960 -0.484 0.000 0.257 558 G HA3 -0.277 3.392 3.960 -0.484 0.000 0.257 558 G C 0.024 174.994 174.900 0.117 0.000 1.042 558 G CA -0.124 45.032 45.100 0.093 0.000 0.791 558 G HN 0.237 nan 8.290 nan 0.000 0.502 559 L N -0.122 121.122 121.223 0.034 0.000 2.312 559 L HA 0.696 4.746 4.340 -0.484 0.000 0.281 559 L C 0.691 177.485 176.870 -0.126 0.000 1.070 559 L CA -0.542 54.267 54.840 -0.051 0.000 0.805 559 L CB 1.381 43.370 42.059 -0.116 0.000 1.174 559 L HN 0.445 nan 8.230 nan 0.000 0.434 560 K N 1.804 121.931 120.400 -0.453 0.000 2.512 560 K HA 0.546 4.576 4.320 -0.484 0.000 0.263 560 K C -1.758 174.860 176.600 0.030 0.000 0.966 560 K CA -0.998 55.152 56.287 -0.228 0.000 0.851 560 K CB 2.617 34.917 32.500 -0.333 0.000 1.395 560 K HN 0.532 nan 8.250 nan 0.000 0.440 561 W N 2.097 123.403 121.300 0.009 0.000 3.032 561 W HA 0.383 4.756 4.660 -0.479 0.000 0.341 561 W C -1.210 175.422 176.519 0.189 0.000 1.202 561 W CA -0.911 56.509 57.345 0.125 0.000 1.132 561 W CB 1.890 31.316 29.460 -0.057 0.000 1.465 561 W HN 0.714 nan 8.180 nan 0.000 0.576 562 Y N -0.220 120.055 120.300 -0.042 0.000 2.376 562 Y HA 0.603 4.866 4.550 -0.478 0.000 0.325 562 Y C 0.912 177.054 175.900 0.403 0.000 1.199 562 Y CA -0.355 57.773 58.100 0.046 0.000 1.206 562 Y CB 0.518 38.857 38.460 -0.202 0.000 1.229 562 Y HN 0.442 nan 8.280 nan 0.000 0.480 563 G N 1.218 110.271 108.800 0.422 0.000 2.551 563 G HA2 -0.003 3.667 3.960 -0.484 0.000 0.216 563 G HA3 -0.003 3.667 3.960 -0.484 0.000 0.216 563 G C -0.323 174.906 174.900 0.548 0.000 1.137 563 G CA 0.097 45.497 45.100 0.500 0.000 0.798 563 G HN 0.520 nan 8.290 nan 0.000 0.536 564 L N 2.469 123.977 121.223 0.475 0.000 2.277 564 L HA 0.484 4.533 4.340 -0.484 0.000 0.284 564 L C -2.357 174.649 176.870 0.226 0.000 1.028 564 L CA -2.679 52.330 54.840 0.282 0.000 0.835 564 L CB 1.769 43.934 42.059 0.178 0.000 1.215 564 L HN -0.181 nan 8.230 nan 0.000 0.425 565 P HA 0.362 nan 4.420 nan 0.000 0.292 565 P C -1.392 175.803 177.300 -0.175 0.000 1.326 565 P CA -0.358 62.606 63.100 -0.228 0.000 0.787 565 P CB 1.467 32.690 31.700 -0.796 0.000 0.903 566 A N 4.409 127.126 122.820 -0.172 0.000 2.702 566 A HA 0.387 4.416 4.320 -0.484 0.000 0.305 566 A C -0.325 177.010 177.584 -0.414 0.000 1.213 566 A CA -0.628 51.237 52.037 -0.287 0.000 0.745 566 A CB 0.644 19.502 19.000 -0.236 0.000 1.161 566 A HN 0.294 nan 8.150 nan 0.000 0.445 567 V N 2.734 122.244 119.914 -0.674 0.000 2.521 567 V HA 0.221 4.050 4.120 -0.484 0.000 0.286 567 V C 1.251 176.903 176.094 -0.736 0.000 1.034 567 V CA 1.264 63.135 62.300 -0.716 0.000 1.045 567 V CB 1.070 32.352 31.823 -0.903 0.000 0.974 567 V HN 1.062 nan 8.190 nan 0.000 0.480 568 S N 1.877 117.348 115.700 -0.382 0.000 2.666 568 S HA 0.046 4.226 4.470 -0.484 0.000 0.239 568 S C 0.816 175.357 174.600 -0.099 0.000 1.031 568 S CA 0.070 58.133 58.200 -0.229 0.000 1.015 568 S CB -0.360 62.739 63.200 -0.167 0.000 0.981 568 S HN 0.915 nan 8.310 nan 0.000 0.547 569 N N 0.397 119.039 118.700 -0.097 0.000 2.203 569 N HA 0.313 4.762 4.740 -0.484 0.000 0.207 569 N C 0.263 175.796 175.510 0.038 0.000 1.130 569 N CA -0.442 52.590 53.050 -0.030 0.000 0.861 569 N CB 0.111 38.564 38.487 -0.057 0.000 1.005 569 N HN 0.274 nan 8.380 nan 0.000 0.507 570 M N 0.868 120.519 119.600 0.086 0.000 2.649 570 M HA 0.395 4.585 4.480 -0.484 0.000 0.294 570 M C -0.851 175.578 176.300 0.215 0.000 1.206 570 M CA -0.959 54.441 55.300 0.167 0.000 0.928 570 M CB 2.055 34.784 32.600 0.215 0.000 1.571 570 M HN 0.060 nan 8.290 nan 0.000 0.501 571 L N 1.874 123.226 121.223 0.215 0.000 2.356 571 L HA 0.513 4.562 4.340 -0.484 0.000 0.277 571 L C -1.495 175.509 176.870 0.224 0.000 0.996 571 L CA -0.937 54.022 54.840 0.199 0.000 0.822 571 L CB 1.457 43.581 42.059 0.108 0.000 1.256 571 L HN 0.540 nan 8.230 nan 0.000 0.413 572 L N 4.945 126.315 121.223 0.246 0.000 2.265 572 L HA 0.414 4.463 4.340 -0.484 0.000 0.288 572 L C -0.360 176.557 176.870 0.079 0.000 1.058 572 L CA 0.432 55.309 54.840 0.062 0.000 0.809 572 L CB 1.081 43.175 42.059 0.058 0.000 1.179 572 L HN 0.697 nan 8.230 nan 0.000 0.429 573 E N 5.980 126.141 120.200 -0.064 0.000 2.129 573 E HA 0.445 4.504 4.350 -0.484 0.000 0.268 573 E C -1.419 175.122 176.600 -0.099 0.000 0.900 573 E CA -0.488 55.888 56.400 -0.041 0.000 0.755 573 E CB 0.920 30.583 29.700 -0.061 0.000 1.117 573 E HN 0.699 nan 8.360 nan 0.000 0.410 574 I N 3.052 123.578 120.570 -0.073 0.000 2.436 574 I HA 0.307 4.186 4.170 -0.484 0.000 0.289 574 I C 0.867 176.762 176.117 -0.369 0.000 1.010 574 I CA -0.604 60.522 61.300 -0.290 0.000 1.098 574 I CB 2.030 39.827 38.000 -0.339 0.000 1.266 574 I HN 0.848 nan 8.210 nan 0.000 0.434 575 G N 4.250 112.773 108.800 -0.463 0.000 2.379 575 G HA2 -0.142 3.528 3.960 -0.484 0.000 0.297 575 G HA3 -0.142 3.528 3.960 -0.484 0.000 0.297 575 G C 1.048 175.981 174.900 0.055 0.000 1.004 575 G CA 0.857 45.870 45.100 -0.144 0.000 0.921 575 G HN 1.559 nan 8.290 nan 0.000 0.511 576 G N -2.075 106.718 108.800 -0.011 0.000 2.225 576 G HA2 -0.251 3.419 3.960 -0.484 0.000 0.254 576 G HA3 -0.251 3.419 3.960 -0.484 0.000 0.254 576 G C 0.517 175.384 174.900 -0.055 0.000 0.988 576 G CA 0.533 45.638 45.100 0.010 0.000 0.625 576 G HN 1.308 nan 8.290 nan 0.000 0.527 577 L N 0.891 122.028 121.223 -0.144 0.000 2.371 577 L HA 0.534 4.584 4.340 -0.484 0.000 0.272 577 L C 0.387 177.044 176.870 -0.354 0.000 1.124 577 L CA -0.341 54.299 54.840 -0.332 0.000 0.816 577 L CB 0.928 42.669 42.059 -0.529 0.000 1.129 577 L HN 0.160 nan 8.230 nan 0.000 0.448 578 E N 2.928 122.854 120.200 -0.456 0.000 2.129 578 E HA 0.344 4.403 4.350 -0.484 0.000 0.268 578 E C -1.450 174.887 176.600 -0.439 0.000 0.900 578 E CA -0.368 55.855 56.400 -0.294 0.000 0.755 578 E CB 1.503 31.111 29.700 -0.154 0.000 1.117 578 E HN 0.292 nan 8.360 nan 0.000 0.410 579 F N 1.851 121.784 119.950 -0.029 0.000 2.311 579 F HA 0.095 4.330 4.527 -0.487 0.000 0.371 579 F C 1.437 177.281 175.800 0.073 0.000 1.083 579 F CA -0.495 57.511 58.000 0.009 0.000 1.113 579 F CB 1.159 40.147 39.000 -0.019 0.000 1.349 579 F HN 0.396 nan 8.300 nan 0.000 0.470 580 S N 1.050 116.870 115.700 0.201 0.000 2.522 580 S HA 0.288 4.467 4.470 -0.484 0.000 0.227 580 S C 0.763 175.495 174.600 0.220 0.000 0.986 580 S CA 0.236 58.541 58.200 0.176 0.000 0.929 580 S CB 0.106 63.383 63.200 0.128 0.000 0.769 580 S HN 0.475 nan 8.310 nan 0.000 0.529 581 A N 0.944 123.945 122.820 0.303 0.000 2.410 581 A HA 0.598 4.627 4.320 -0.484 0.000 0.289 581 A C -0.141 177.697 177.584 0.424 0.000 1.200 581 A CA -0.635 51.611 52.037 0.350 0.000 0.751 581 A CB 0.351 19.574 19.000 0.371 0.000 1.161 581 A HN 1.011 nan 8.150 nan 0.000 0.459 582 C N 0.642 120.141 119.300 0.331 0.000 3.104 582 C HA 0.444 4.613 4.460 -0.484 0.000 0.206 582 C C -2.803 172.346 174.990 0.265 0.000 1.429 582 C CA -1.647 57.535 59.018 0.274 0.000 1.105 582 C CB -0.398 27.528 27.740 0.309 0.000 1.904 582 C HN 0.561 nan 8.230 nan 0.000 0.626 583 P HA 0.275 nan 4.420 nan 0.000 0.264 583 P C -0.559 176.767 177.300 0.042 0.000 1.183 583 P CA 1.090 64.165 63.100 -0.042 0.000 0.763 583 P CB 0.343 31.981 31.700 -0.104 0.000 0.807 584 F N -0.233 119.636 119.950 -0.134 0.000 2.599 584 F HA 0.778 5.016 4.527 -0.483 0.000 0.311 584 F C -0.666 175.040 175.800 -0.157 0.000 1.076 584 F CA -1.165 56.767 58.000 -0.113 0.000 0.937 584 F CB 1.644 40.450 39.000 -0.322 0.000 1.282 584 F HN 0.390 nan 8.300 nan 0.000 0.460 585 S N 0.153 115.910 115.700 0.095 0.000 2.556 585 S HA 0.932 5.111 4.470 -0.484 0.000 0.271 585 S C -0.702 173.840 174.600 -0.096 0.000 1.135 585 S CA -0.195 57.994 58.200 -0.018 0.000 0.858 585 S CB 1.480 64.757 63.200 0.129 0.000 1.114 585 S HN 1.418 nan 8.310 nan 0.000 0.468 586 G N 0.076 108.774 108.800 -0.171 0.000 3.359 586 G HA2 0.755 4.425 3.960 -0.484 0.000 0.187 586 G HA3 0.755 4.425 3.960 -0.484 0.000 0.187 586 G C -1.364 173.525 174.900 -0.019 0.000 1.294 586 G CA -0.259 44.670 45.100 -0.284 0.000 0.769 586 G HN 1.156 nan 8.290 nan 0.000 0.733 587 W N -1.778 119.515 121.300 -0.012 0.000 3.075 587 W HA 0.778 5.147 4.660 -0.486 0.000 0.334 587 W C -1.665 174.846 176.519 -0.013 0.000 1.243 587 W CA -2.235 55.114 57.345 0.007 0.000 1.170 587 W CB 0.419 29.931 29.460 0.087 0.000 1.452 587 W HN 0.437 nan 8.180 nan 0.000 0.572 588 Y N 2.479 122.973 120.300 0.325 0.000 2.336 588 Y HA 0.312 4.571 4.550 -0.485 0.000 0.331 588 Y C 0.940 176.900 175.900 0.101 0.000 1.211 588 Y CA -0.731 57.429 58.100 0.100 0.000 1.346 588 Y CB 1.344 39.757 38.460 -0.078 0.000 1.271 588 Y HN 0.403 nan 8.280 nan 0.000 0.538 589 M N 2.562 122.310 119.600 0.246 0.000 2.233 589 M HA 0.293 4.482 4.480 -0.484 0.000 0.355 589 M C 1.134 177.427 176.300 -0.012 0.000 1.191 589 M CA 0.072 55.445 55.300 0.122 0.000 1.101 589 M CB 1.184 33.837 32.600 0.088 0.000 1.592 589 M HN 0.903 nan 8.290 nan 0.000 0.461 590 G N 1.381 110.134 108.800 -0.078 0.000 2.469 590 G HA2 -0.280 3.389 3.960 -0.484 0.000 0.219 590 G HA3 -0.280 3.389 3.960 -0.484 0.000 0.219 590 G C 1.169 175.912 174.900 -0.262 0.000 1.150 590 G CA 1.646 46.613 45.100 -0.222 0.000 0.763 590 G HN 0.883 nan 8.290 nan 0.000 0.561 591 T N -0.671 113.775 114.554 -0.180 0.000 2.881 591 T HA -0.054 4.005 4.350 -0.484 0.000 0.270 591 T C 1.927 176.465 174.700 -0.270 0.000 1.068 591 T CA 1.610 63.563 62.100 -0.245 0.000 1.131 591 T CB -0.299 68.395 68.868 -0.290 0.000 0.871 591 T HN 0.530 nan 8.240 nan 0.000 0.479 592 E N 0.981 121.041 120.200 -0.234 0.000 2.085 592 E HA -0.077 3.983 4.350 -0.484 0.000 0.194 592 E C 2.096 178.427 176.600 -0.448 0.000 0.994 592 E CA 1.514 57.783 56.400 -0.218 0.000 0.801 592 E CB -0.337 29.367 29.700 0.007 0.000 0.743 592 E HN 0.604 nan 8.360 nan 0.000 0.453 593 I N 0.128 120.254 120.570 -0.740 0.000 2.296 593 I HA -0.053 3.826 4.170 -0.484 0.000 0.242 593 I C 2.572 178.103 176.117 -0.978 0.000 1.087 593 I CA 0.982 61.556 61.300 -1.208 0.000 1.393 593 I CB -0.407 36.691 38.000 -1.504 0.000 1.093 593 I HN 0.097 nan 8.210 nan 0.000 0.421 594 G N 0.344 108.778 108.800 -0.611 0.000 2.421 594 G HA2 -0.074 3.596 3.960 -0.484 0.000 0.217 594 G HA3 -0.074 3.596 3.960 -0.484 0.000 0.217 594 G C 1.591 176.414 174.900 -0.129 0.000 1.143 594 G CA 0.691 45.628 45.100 -0.271 0.000 0.784 594 G HN 0.210 nan 8.290 nan 0.000 0.541 595 V N 0.138 119.933 119.914 -0.198 0.000 2.436 595 V HA 0.086 3.915 4.120 -0.484 0.000 0.240 595 V C 2.767 178.788 176.094 -0.122 0.000 1.040 595 V CA 0.907 63.124 62.300 -0.137 0.000 1.052 595 V CB -0.207 31.508 31.823 -0.180 0.000 0.707 595 V HN 0.103 nan 8.190 nan 0.000 0.469 596 R N 0.618 121.010 120.500 -0.180 0.000 2.052 596 R HA 0.000 4.050 4.340 -0.484 0.000 0.224 596 R C 1.975 178.217 176.300 -0.097 0.000 1.149 596 R CA 1.395 57.416 56.100 -0.133 0.000 0.962 596 R CB -1.051 29.160 30.300 -0.148 0.000 0.856 596 R HN 0.465 nan 8.270 nan 0.000 0.433 597 D N 0.096 120.350 120.400 -0.243 0.000 2.144 597 D HA -0.136 4.213 4.640 -0.484 0.000 0.199 597 D C 1.959 178.289 176.300 0.050 0.000 0.984 597 D CA 1.227 55.096 54.000 -0.219 0.000 0.834 597 D CB -0.209 40.089 40.800 -0.837 0.000 0.955 597 D HN 0.369 nan 8.370 nan 0.000 0.465 598 Y N -0.571 119.651 120.300 -0.131 0.000 2.397 598 Y HA 0.002 4.261 4.550 -0.485 0.000 0.292 598 Y C 2.156 178.103 175.900 0.079 0.000 1.115 598 Y CA 0.111 58.218 58.100 0.012 0.000 1.208 598 Y CB 0.458 38.899 38.460 -0.032 0.000 1.046 598 Y HN 0.025 nan 8.280 nan 0.000 0.552 599 C N -1.107 118.300 119.300 0.178 0.000 3.188 599 C HA 0.153 4.323 4.460 -0.484 0.000 0.315 599 C C 0.181 175.213 174.990 0.069 0.000 1.285 599 C CA -0.680 58.407 59.018 0.115 0.000 1.729 599 C CB -0.515 27.269 27.740 0.073 0.000 2.257 599 C HN 0.234 nan 8.230 nan 0.000 0.645 600 D N 1.976 122.408 120.400 0.054 0.000 2.571 600 D HA -0.045 4.304 4.640 -0.484 0.000 0.231 600 D C 1.076 177.411 176.300 0.058 0.000 1.133 600 D CA 0.564 54.586 54.000 0.038 0.000 0.862 600 D CB 0.338 41.159 40.800 0.034 0.000 1.179 600 D HN 0.322 nan 8.370 nan 0.000 0.474 601 N N 0.500 119.224 118.700 0.039 0.000 2.149 601 N HA -0.160 4.290 4.740 -0.484 0.000 0.188 601 N C 1.027 176.562 175.510 0.042 0.000 1.019 601 N CA 1.022 54.098 53.050 0.043 0.000 0.857 601 N CB 0.093 38.600 38.487 0.032 0.000 0.997 601 N HN 0.356 nan 8.380 nan 0.000 0.426 602 S N 0.106 115.829 115.700 0.039 0.000 2.618 602 S HA 0.274 4.453 4.470 -0.484 0.000 0.242 602 S C 0.770 175.396 174.600 0.043 0.000 0.972 602 S CA -0.509 57.711 58.200 0.034 0.000 1.004 602 S CB 0.459 63.678 63.200 0.031 0.000 0.778 602 S HN 0.063 nan 8.310 nan 0.000 0.459 603 R N -0.027 120.513 120.500 0.067 0.000 3.096 603 R HA 0.387 4.437 4.340 -0.484 0.000 0.138 603 R C 0.474 176.825 176.300 0.085 0.000 1.088 603 R CA -0.578 55.586 56.100 0.106 0.000 0.652 603 R CB -0.965 29.452 30.300 0.196 0.000 1.179 603 R HN 0.294 nan 8.270 nan 0.000 0.404 604 Y N 1.711 122.128 120.300 0.196 0.000 2.439 604 Y HA -0.001 4.257 4.550 -0.486 0.000 0.292 604 Y C 0.716 176.688 175.900 0.120 0.000 1.130 604 Y CA 1.282 59.495 58.100 0.189 0.000 1.254 604 Y CB -0.166 38.479 38.460 0.309 0.000 1.000 604 Y HN 0.559 nan 8.280 nan 0.000 0.554 605 N N 0.871 119.710 118.700 0.233 0.000 2.696 605 N HA -0.219 4.231 4.740 -0.484 0.000 0.256 605 N C 0.442 176.033 175.510 0.135 0.000 1.031 605 N CA 0.383 53.520 53.050 0.144 0.000 0.730 605 N CB -1.048 37.495 38.487 0.093 0.000 0.894 605 N HN 0.625 nan 8.380 nan 0.000 0.544 606 I N -2.861 117.796 120.570 0.146 0.000 3.883 606 I HA 0.084 3.963 4.170 -0.484 0.000 0.326 606 I C 1.785 177.968 176.117 0.110 0.000 1.283 606 I CA -0.363 60.997 61.300 0.100 0.000 1.161 606 I CB -0.019 38.000 38.000 0.032 0.000 1.012 606 I HN 0.170 nan 8.210 nan 0.000 0.421 607 L N 1.195 122.505 121.223 0.145 0.000 2.013 607 L HA -0.187 3.862 4.340 -0.484 0.000 0.212 607 L C 2.727 179.763 176.870 0.276 0.000 1.073 607 L CA 1.762 56.719 54.840 0.194 0.000 0.753 607 L CB -0.570 41.576 42.059 0.145 0.000 0.890 607 L HN 0.354 nan 8.230 nan 0.000 0.432 608 E N -0.077 120.273 120.200 0.250 0.000 2.049 608 E HA -0.277 3.782 4.350 -0.484 0.000 0.198 608 E C 2.072 178.696 176.600 0.041 0.000 1.007 608 E CA 1.734 58.238 56.400 0.174 0.000 0.809 608 E CB -0.093 29.669 29.700 0.103 0.000 0.749 608 E HN 0.559 nan 8.360 nan 0.000 0.450 609 E N 0.105 120.317 120.200 0.020 0.000 2.058 609 E HA -0.179 3.881 4.350 -0.484 0.000 0.194 609 E C 2.222 178.771 176.600 -0.085 0.000 0.997 609 E CA 1.331 57.702 56.400 -0.049 0.000 0.801 609 E CB -0.006 29.668 29.700 -0.045 0.000 0.746 609 E HN 0.063 nan 8.360 nan 0.000 0.450 610 V N 1.212 121.124 119.914 -0.004 0.000 2.358 610 V HA -0.253 3.576 4.120 -0.484 0.000 0.246 610 V C 2.290 178.385 176.094 0.000 0.000 1.047 610 V CA 1.762 64.087 62.300 0.041 0.000 1.035 610 V CB -0.692 31.254 31.823 0.205 0.000 0.658 610 V HN 0.331 nan 8.190 nan 0.000 0.452 611 A N -0.339 122.525 122.820 0.073 0.000 1.933 611 A HA -0.242 3.787 4.320 -0.484 0.000 0.218 611 A C 2.300 179.804 177.584 -0.133 0.000 1.175 611 A CA 1.958 54.035 52.037 0.068 0.000 0.628 611 A CB -0.428 18.714 19.000 0.237 0.000 0.814 611 A HN 0.534 nan 8.150 nan 0.000 0.444 612 K N -0.313 119.969 120.400 -0.197 0.000 2.026 612 K HA -0.128 3.902 4.320 -0.484 0.000 0.208 612 K C 1.963 178.340 176.600 -0.371 0.000 1.048 612 K CA 1.397 57.526 56.287 -0.263 0.000 0.929 612 K CB -0.123 32.239 32.500 -0.230 0.000 0.713 612 K HN 0.231 nan 8.250 nan 0.000 0.439 613 K N 0.445 120.525 120.400 -0.533 0.000 2.147 613 K HA -0.070 3.960 4.320 -0.484 0.000 0.205 613 K C 1.869 177.855 176.600 -1.023 0.000 1.049 613 K CA 1.252 56.933 56.287 -1.009 0.000 0.936 613 K CB -0.076 31.423 32.500 -1.669 0.000 0.722 613 K HN 0.261 nan 8.250 nan 0.000 0.446 614 M N 0.303 119.546 119.600 -0.595 0.000 2.595 614 M HA -0.059 4.130 4.480 -0.484 0.000 0.248 614 M C -0.243 175.933 176.300 -0.207 0.000 1.119 614 M CA 0.329 55.434 55.300 -0.325 0.000 1.079 614 M CB -0.036 32.500 32.600 -0.107 0.000 1.472 614 M HN 0.017 nan 8.290 nan 0.000 0.501 615 D N 1.566 121.825 120.400 -0.234 0.000 2.723 615 D HA -0.153 4.196 4.640 -0.484 0.000 0.236 615 D C -0.895 175.343 176.300 -0.103 0.000 1.138 615 D CA 0.510 54.411 54.000 -0.166 0.000 0.676 615 D CB -1.031 39.685 40.800 -0.139 0.000 1.069 615 D HN 0.285 nan 8.370 nan 0.000 0.430 616 L N 0.172 121.339 121.223 -0.093 0.000 2.395 616 L HA 0.285 4.335 4.340 -0.484 0.000 0.269 616 L C 0.986 177.787 176.870 -0.114 0.000 1.133 616 L CA -0.683 54.135 54.840 -0.037 0.000 0.812 616 L CB 0.648 42.751 42.059 0.073 0.000 1.125 616 L HN -0.016 nan 8.230 nan 0.000 0.452 617 D N 2.650 123.010 120.400 -0.066 0.000 2.342 617 D HA 0.092 4.442 4.640 -0.484 0.000 0.260 617 D C 0.394 176.560 176.300 -0.223 0.000 1.278 617 D CA 0.398 54.332 54.000 -0.110 0.000 0.910 617 D CB 0.675 41.456 40.800 -0.030 0.000 1.079 617 D HN 0.352 nan 8.370 nan 0.000 0.496 618 M N 2.882 122.199 119.600 -0.471 0.000 2.493 618 M HA 0.179 4.369 4.480 -0.484 0.000 0.244 618 M C 1.660 177.699 176.300 -0.434 0.000 1.182 618 M CA -0.179 54.538 55.300 -0.971 0.000 0.981 618 M CB 0.447 32.292 32.600 -1.259 0.000 1.551 618 M HN 0.251 nan 8.290 nan 0.000 0.476 619 R N 1.493 121.880 120.500 -0.188 0.000 2.073 619 R HA -0.027 4.023 4.340 -0.484 0.000 0.229 619 R C -0.059 176.258 176.300 0.029 0.000 1.120 619 R CA 1.042 57.100 56.100 -0.070 0.000 0.967 619 R CB 0.153 30.426 30.300 -0.045 0.000 0.862 619 R HN 0.311 nan 8.270 nan 0.000 0.436 620 K N -0.860 119.599 120.400 0.098 0.000 2.427 620 K HA 0.217 4.247 4.320 -0.484 0.000 0.252 620 K C 0.496 177.258 176.600 0.269 0.000 0.931 620 K CA -0.388 55.990 56.287 0.152 0.000 0.793 620 K CB 1.846 34.402 32.500 0.093 0.000 1.211 620 K HN -0.135 nan 8.250 nan 0.000 0.426 621 T N -1.976 112.710 114.554 0.220 0.000 2.803 621 T HA -0.239 3.821 4.350 -0.484 0.000 0.269 621 T C 1.745 176.495 174.700 0.083 0.000 1.052 621 T CA 1.796 63.986 62.100 0.150 0.000 1.136 621 T CB -0.529 68.375 68.868 0.061 0.000 0.864 621 T HN 0.612 nan 8.240 nan 0.000 0.467 622 S N 1.842 117.595 115.700 0.088 0.000 2.555 622 S HA -0.019 4.161 4.470 -0.484 0.000 0.230 622 S C 2.071 176.717 174.600 0.076 0.000 0.978 622 S CA 0.696 58.931 58.200 0.059 0.000 0.934 622 S CB -0.784 62.445 63.200 0.048 0.000 0.766 622 S HN 0.779 nan 8.310 nan 0.000 0.533 623 S N 1.809 117.588 115.700 0.132 0.000 2.561 623 S HA 0.188 4.367 4.470 -0.484 0.000 0.225 623 S C 0.977 175.655 174.600 0.130 0.000 0.977 623 S CA 0.167 58.453 58.200 0.143 0.000 0.926 623 S CB -1.056 62.263 63.200 0.200 0.000 0.769 623 S HN 0.647 nan 8.310 nan 0.000 0.533 624 L N 0.652 121.914 121.223 0.065 0.000 3.737 624 L HA -0.191 3.859 4.340 -0.484 0.000 0.418 624 L C 1.708 178.571 176.870 -0.010 0.000 1.216 624 L CA 0.753 55.575 54.840 -0.030 0.000 0.915 624 L CB -2.616 39.438 42.059 -0.009 0.000 1.834 624 L HN 0.740 nan 8.230 nan 0.000 0.943 625 W N 0.246 121.560 121.300 0.023 0.000 2.363 625 W HA -0.163 4.207 4.660 -0.485 0.000 0.296 625 W C 1.755 178.295 176.519 0.035 0.000 1.212 625 W CA 1.389 58.749 57.345 0.026 0.000 1.260 625 W CB -0.749 28.718 29.460 0.011 0.000 1.131 625 W HN 0.270 nan 8.180 nan 0.000 0.530 626 K N 1.001 120.866 120.400 -0.892 0.000 2.063 626 K HA -0.180 3.850 4.320 -0.484 0.000 0.208 626 K C 1.510 177.961 176.600 -0.248 0.000 1.048 626 K CA 2.429 58.288 56.287 -0.715 0.000 0.928 626 K CB -0.360 31.606 32.500 -0.890 0.000 0.713 626 K HN 0.083 nan 8.250 nan 0.000 0.442 627 D N 0.458 120.741 120.400 -0.195 0.000 2.144 627 D HA -0.120 4.229 4.640 -0.484 0.000 0.200 627 D C 2.022 178.326 176.300 0.007 0.000 0.978 627 D CA 0.891 54.843 54.000 -0.080 0.000 0.833 627 D CB 0.047 40.806 40.800 -0.068 0.000 0.961 627 D HN 0.187 nan 8.370 nan 0.000 0.470 628 Q N 0.330 120.161 119.800 0.051 0.000 2.046 628 Q HA -0.058 3.992 4.340 -0.484 0.000 0.200 628 Q C 2.359 178.456 176.000 0.162 0.000 0.975 628 Q CA 1.311 57.185 55.803 0.118 0.000 0.836 628 Q CB -0.234 28.595 28.738 0.151 0.000 0.896 628 Q HN 0.305 nan 8.270 nan 0.000 0.428 629 A N 1.123 124.052 122.820 0.182 0.000 1.933 629 A HA -0.178 3.852 4.320 -0.484 0.000 0.218 629 A C 2.088 179.792 177.584 0.200 0.000 1.175 629 A CA 1.117 53.293 52.037 0.232 0.000 0.628 629 A CB -0.594 18.560 19.000 0.256 0.000 0.814 629 A HN 0.322 nan 8.150 nan 0.000 0.444 630 L N -0.020 121.273 121.223 0.115 0.000 2.017 630 L HA -0.126 3.923 4.340 -0.484 0.000 0.208 630 L C 2.396 179.323 176.870 0.095 0.000 1.073 630 L CA 2.022 56.911 54.840 0.082 0.000 0.745 630 L CB -0.614 41.449 42.059 0.006 0.000 0.894 630 L HN 0.157 nan 8.230 nan 0.000 0.432 631 V N -0.011 119.961 119.914 0.096 0.000 2.287 631 V HA -0.263 3.566 4.120 -0.484 0.000 0.248 631 V C 2.674 178.850 176.094 0.137 0.000 1.053 631 V CA 1.936 64.296 62.300 0.101 0.000 1.027 631 V CB -0.769 31.114 31.823 0.100 0.000 0.646 631 V HN 0.475 nan 8.190 nan 0.000 0.447 632 E N -0.051 120.275 120.200 0.211 0.000 2.085 632 E HA -0.182 3.877 4.350 -0.484 0.000 0.194 632 E C 2.144 178.887 176.600 0.238 0.000 0.994 632 E CA 1.412 57.993 56.400 0.303 0.000 0.801 632 E CB -0.357 29.600 29.700 0.429 0.000 0.743 632 E HN 0.597 nan 8.360 nan 0.000 0.453 633 I N 1.648 122.372 120.570 0.257 0.000 2.226 633 I HA -0.255 3.624 4.170 -0.484 0.000 0.245 633 I C 2.091 178.279 176.117 0.120 0.000 1.100 633 I CA 0.903 62.366 61.300 0.273 0.000 1.374 633 I CB -0.292 37.929 38.000 0.369 0.000 1.057 633 I HN 0.061 nan 8.210 nan 0.000 0.413 634 N N 0.738 119.485 118.700 0.078 0.000 2.331 634 N HA -0.052 4.397 4.740 -0.484 0.000 0.180 634 N C 1.978 177.479 175.510 -0.016 0.000 1.019 634 N CA 1.141 54.198 53.050 0.011 0.000 0.881 634 N CB 0.073 38.560 38.487 0.000 0.000 0.972 634 N HN 0.367 nan 8.380 nan 0.000 0.435 635 I N 1.280 121.832 120.570 -0.030 0.000 2.252 635 I HA -0.212 3.667 4.170 -0.484 0.000 0.245 635 I C 2.397 178.387 176.117 -0.211 0.000 1.102 635 I CA 0.741 61.964 61.300 -0.127 0.000 1.385 635 I CB -0.152 37.726 38.000 -0.203 0.000 1.064 635 I HN 0.051 nan 8.210 nan 0.000 0.414 636 A N 0.113 122.773 122.820 -0.267 0.000 1.930 636 A HA -0.119 3.910 4.320 -0.484 0.000 0.217 636 A C 2.405 179.955 177.584 -0.058 0.000 1.175 636 A CA 1.386 53.228 52.037 -0.325 0.000 0.627 636 A CB -0.809 17.707 19.000 -0.807 0.000 0.815 636 A HN 0.226 nan 8.150 nan 0.000 0.443 637 V N 0.116 120.023 119.914 -0.011 0.000 2.261 637 V HA -0.260 3.569 4.120 -0.484 0.000 0.246 637 V C 2.585 178.697 176.094 0.030 0.000 1.047 637 V CA 2.039 64.359 62.300 0.033 0.000 1.015 637 V CB -0.779 30.974 31.823 -0.118 0.000 0.642 637 V HN 0.574 nan 8.190 nan 0.000 0.446 638 L N -1.284 119.923 121.223 -0.028 0.000 2.017 638 L HA -0.233 3.817 4.340 -0.484 0.000 0.208 638 L C 2.502 179.414 176.870 0.069 0.000 1.073 638 L CA 2.159 56.995 54.840 -0.006 0.000 0.745 638 L CB -0.740 41.311 42.059 -0.013 0.000 0.894 638 L HN 0.426 nan 8.230 nan 0.000 0.432 639 Y N 0.383 120.641 120.300 -0.069 0.000 2.181 639 Y HA -0.267 3.993 4.550 -0.484 0.000 0.288 639 Y C 2.730 178.621 175.900 -0.014 0.000 1.146 639 Y CA 1.774 59.825 58.100 -0.081 0.000 1.164 639 Y CB -0.191 38.154 38.460 -0.192 0.000 0.982 639 Y HN 0.072 nan 8.280 nan 0.000 0.515 640 S N 0.040 115.744 115.700 0.008 0.000 2.368 640 S HA -0.141 4.038 4.470 -0.484 0.000 0.224 640 S C 1.742 176.336 174.600 -0.009 0.000 1.029 640 S CA 1.386 59.573 58.200 -0.023 0.000 0.988 640 S CB -0.675 62.609 63.200 0.140 0.000 0.838 640 S HN 0.427 nan 8.310 nan 0.000 0.462 641 F N 2.037 121.934 119.950 -0.088 0.000 2.102 641 F HA -0.099 4.137 4.527 -0.485 0.000 0.298 641 F C 2.668 178.405 175.800 -0.105 0.000 1.105 641 F CA 1.125 59.088 58.000 -0.061 0.000 1.239 641 F CB -0.766 38.222 39.000 -0.020 0.000 0.991 641 F HN 0.202 nan 8.300 nan 0.000 0.474 642 Q N -0.560 119.269 119.800 0.048 0.000 2.084 642 Q HA -0.172 3.878 4.340 -0.484 0.000 0.202 642 Q C 2.333 178.237 176.000 -0.161 0.000 0.978 642 Q CA 1.932 57.699 55.803 -0.061 0.000 0.844 642 Q CB -0.401 28.295 28.738 -0.070 0.000 0.898 642 Q HN 0.265 nan 8.270 nan 0.000 0.426 643 S N 0.917 116.435 115.700 -0.304 0.000 2.399 643 S HA -0.111 4.068 4.470 -0.484 0.000 0.231 643 S C 0.874 175.355 174.600 -0.197 0.000 1.022 643 S CA 1.165 59.165 58.200 -0.333 0.000 0.983 643 S CB -0.038 62.834 63.200 -0.546 0.000 0.803 643 S HN 0.320 nan 8.310 nan 0.000 0.480 644 D N 0.243 120.539 120.400 -0.173 0.000 2.349 644 D HA 0.176 4.526 4.640 -0.484 0.000 0.214 644 D C 0.225 176.457 176.300 -0.114 0.000 1.063 644 D CA 0.143 54.059 54.000 -0.140 0.000 0.847 644 D CB 0.015 40.713 40.800 -0.170 0.000 0.933 644 D HN 0.046 nan 8.370 nan 0.000 0.513 645 K N -0.112 120.230 120.400 -0.098 0.000 3.150 645 K HA -0.138 3.892 4.320 -0.484 0.000 0.267 645 K C -1.200 175.365 176.600 -0.060 0.000 1.028 645 K CA 0.131 56.374 56.287 -0.073 0.000 0.753 645 K CB -1.511 30.947 32.500 -0.070 0.000 1.288 645 K HN -0.027 nan 8.250 nan 0.000 0.473 646 V N 1.597 121.487 119.914 -0.040 0.000 2.398 646 V HA 0.245 4.075 4.120 -0.484 0.000 0.286 646 V C 0.660 176.827 176.094 0.123 0.000 1.026 646 V CA -0.658 61.650 62.300 0.014 0.000 0.868 646 V CB 1.782 33.542 31.823 -0.105 0.000 0.982 646 V HN 0.369 nan 8.190 nan 0.000 0.443 647 T N 6.575 121.151 114.554 0.036 0.000 2.891 647 T HA 0.281 4.341 4.350 -0.484 0.000 0.296 647 T C -0.245 174.508 174.700 0.088 0.000 1.025 647 T CA 1.017 63.062 62.100 -0.091 0.000 1.149 647 T CB -0.052 68.594 68.868 -0.370 0.000 1.007 647 T HN 0.570 nan 8.240 nan 0.000 0.528 648 I N 2.707 123.285 120.570 0.014 0.000 2.918 648 I HA 0.644 4.523 4.170 -0.484 0.000 0.301 648 I C -1.386 174.762 176.117 0.052 0.000 1.312 648 I CA -0.977 60.372 61.300 0.081 0.000 1.007 648 I CB 1.978 39.959 38.000 -0.031 0.000 1.281 648 I HN 0.441 nan 8.210 nan 0.000 0.440 649 V N 5.237 125.244 119.914 0.155 0.000 2.604 649 V HA 0.507 4.336 4.120 -0.484 0.000 0.305 649 V C -1.071 175.074 176.094 0.085 0.000 1.043 649 V CA -0.282 62.102 62.300 0.140 0.000 0.888 649 V CB 2.168 34.158 31.823 0.278 0.000 0.995 649 V HN 0.890 nan 8.190 nan 0.000 0.429 650 D N 3.700 124.128 120.400 0.046 0.000 2.354 650 D HA 0.184 4.533 4.640 -0.484 0.000 0.247 650 D C 1.213 177.503 176.300 -0.016 0.000 1.138 650 D CA 0.108 54.115 54.000 0.011 0.000 0.958 650 D CB 0.462 41.237 40.800 -0.042 0.000 1.144 650 D HN 0.727 nan 8.370 nan 0.000 0.458 651 H N -0.320 118.682 119.070 -0.113 0.000 2.491 651 H HA -0.107 4.159 4.556 -0.485 0.000 0.290 651 H C 0.940 176.170 175.328 -0.163 0.000 1.050 651 H CA 1.128 57.076 56.048 -0.166 0.000 1.309 651 H CB -0.501 29.109 29.762 -0.253 0.000 1.392 651 H HN 0.509 nan 8.280 nan 0.000 0.554 652 H N 0.873 119.748 119.070 -0.325 0.000 2.307 652 H HA -0.075 4.191 4.556 -0.484 0.000 0.303 652 H C 2.483 177.790 175.328 -0.034 0.000 1.073 652 H CA 1.500 57.452 56.048 -0.160 0.000 1.338 652 H CB -0.208 29.430 29.762 -0.206 0.000 1.389 652 H HN 0.409 nan 8.280 nan 0.000 0.503 653 S N 0.687 116.442 115.700 0.090 0.000 2.368 653 S HA -0.115 4.064 4.470 -0.484 0.000 0.225 653 S C 2.426 177.096 174.600 0.117 0.000 1.030 653 S CA 1.181 59.436 58.200 0.092 0.000 0.999 653 S CB -0.304 62.940 63.200 0.073 0.000 0.844 653 S HN 0.450 nan 8.310 nan 0.000 0.459 654 A N 1.121 124.011 122.820 0.117 0.000 1.877 654 A HA -0.087 3.942 4.320 -0.484 0.000 0.216 654 A C 2.551 180.235 177.584 0.166 0.000 1.186 654 A CA 2.546 54.672 52.037 0.148 0.000 0.620 654 A CB -1.797 17.280 19.000 0.130 0.000 0.822 654 A HN 0.811 nan 8.150 nan 0.000 0.443 655 T N -2.346 112.289 114.554 0.136 0.000 2.821 655 T HA -0.141 3.918 4.350 -0.484 0.000 0.267 655 T C 1.747 176.580 174.700 0.222 0.000 1.046 655 T CA 1.422 63.625 62.100 0.172 0.000 1.139 655 T CB -0.370 68.567 68.868 0.114 0.000 0.871 655 T HN 0.568 nan 8.240 nan 0.000 0.454 656 E N 1.075 121.378 120.200 0.173 0.000 2.058 656 E HA -0.160 3.899 4.350 -0.484 0.000 0.194 656 E C 2.450 179.143 176.600 0.156 0.000 0.997 656 E CA 1.487 57.977 56.400 0.151 0.000 0.801 656 E CB -0.255 29.515 29.700 0.117 0.000 0.746 656 E HN 0.547 nan 8.360 nan 0.000 0.450 657 S N 0.120 115.920 115.700 0.168 0.000 2.370 657 S HA -0.162 4.017 4.470 -0.484 0.000 0.226 657 S C 1.521 176.247 174.600 0.209 0.000 1.033 657 S CA 1.113 59.413 58.200 0.167 0.000 1.011 657 S CB -0.407 62.895 63.200 0.170 0.000 0.852 657 S HN 0.361 nan 8.310 nan 0.000 0.457 658 F N 2.132 122.152 119.950 0.118 0.000 2.186 658 F HA -0.059 4.177 4.527 -0.484 0.000 0.299 658 F C 1.788 177.685 175.800 0.162 0.000 1.090 658 F CA 0.900 58.990 58.000 0.150 0.000 1.307 658 F CB -0.179 38.892 39.000 0.118 0.000 1.019 658 F HN 0.097 nan 8.300 nan 0.000 0.489 659 I N 0.676 121.336 120.570 0.149 0.000 2.226 659 I HA -0.284 3.595 4.170 -0.484 0.000 0.245 659 I C 2.436 178.536 176.117 -0.028 0.000 1.100 659 I CA 1.405 62.733 61.300 0.046 0.000 1.374 659 I CB -1.324 36.751 38.000 0.124 0.000 1.057 659 I HN 0.207 nan 8.210 nan 0.000 0.413 660 K N -0.017 120.397 120.400 0.024 0.000 2.057 660 K HA -0.264 3.766 4.320 -0.484 0.000 0.207 660 K C 2.311 178.911 176.600 0.000 0.000 1.049 660 K CA 1.613 57.912 56.287 0.020 0.000 0.931 660 K CB -0.181 32.350 32.500 0.053 0.000 0.714 660 K HN 0.302 nan 8.250 nan 0.000 0.440 661 H N 0.501 119.498 119.070 -0.122 0.000 2.321 661 H HA -0.047 4.219 4.556 -0.484 0.000 0.300 661 H C 2.046 177.233 175.328 -0.234 0.000 1.087 661 H CA 2.226 58.175 56.048 -0.166 0.000 1.319 661 H CB -0.116 29.535 29.762 -0.184 0.000 1.379 661 H HN 0.101 nan 8.280 nan 0.000 0.501 662 M N 0.206 119.502 119.600 -0.507 0.000 2.088 662 M HA -0.234 3.955 4.480 -0.484 0.000 0.256 662 M C 2.206 178.461 176.300 -0.076 0.000 1.071 662 M CA 2.281 57.368 55.300 -0.356 0.000 1.097 662 M CB -0.232 32.211 32.600 -0.262 0.000 1.315 662 M HN 0.474 nan 8.290 nan 0.000 0.406 663 E N -0.123 120.032 120.200 -0.075 0.000 2.085 663 E HA -0.200 3.860 4.350 -0.484 0.000 0.194 663 E C 1.715 178.307 176.600 -0.014 0.000 0.994 663 E CA 1.159 57.549 56.400 -0.016 0.000 0.801 663 E CB -0.218 29.465 29.700 -0.028 0.000 0.743 663 E HN 0.511 nan 8.360 nan 0.000 0.453 664 N N 0.841 119.499 118.700 -0.072 0.000 2.084 664 N HA -0.148 4.301 4.740 -0.484 0.000 0.190 664 N C 1.665 177.111 175.510 -0.108 0.000 1.030 664 N CA 0.927 53.938 53.050 -0.064 0.000 0.849 664 N CB -0.183 38.284 38.487 -0.033 0.000 1.012 664 N HN 0.171 nan 8.380 nan 0.000 0.423 665 E N 0.252 120.304 120.200 -0.247 0.000 2.077 665 E HA -0.138 3.921 4.350 -0.484 0.000 0.193 665 E C 1.962 178.402 176.600 -0.266 0.000 0.989 665 E CA 0.758 56.968 56.400 -0.316 0.000 0.800 665 E CB -0.452 28.929 29.700 -0.531 0.000 0.746 665 E HN 0.493 nan 8.360 nan 0.000 0.452 666 Y N 1.084 121.284 120.300 -0.167 0.000 2.145 666 Y HA -0.194 4.066 4.550 -0.484 0.000 0.286 666 Y C 2.769 178.614 175.900 -0.090 0.000 1.145 666 Y CA 1.891 59.925 58.100 -0.109 0.000 1.148 666 Y CB -0.207 38.198 38.460 -0.090 0.000 0.981 666 Y HN -0.017 nan 8.280 nan 0.000 0.507 667 R N -0.027 120.506 120.500 0.056 0.000 2.066 667 R HA -0.176 3.873 4.340 -0.484 0.000 0.232 667 R C 2.322 178.610 176.300 -0.021 0.000 1.131 667 R CA 1.957 58.066 56.100 0.015 0.000 0.955 667 R CB -0.718 29.588 30.300 0.009 0.000 0.851 667 R HN 0.573 nan 8.270 nan 0.000 0.432 668 C N -1.577 117.698 119.300 -0.042 0.000 2.590 668 C HA 0.367 4.537 4.460 -0.484 0.000 0.272 668 C C 2.216 177.165 174.990 -0.068 0.000 1.338 668 C CA -0.146 58.847 59.018 -0.041 0.000 1.746 668 C CB -0.273 27.458 27.740 -0.015 0.000 2.020 668 C HN 0.493 nan 8.230 nan 0.000 0.531 669 R N -0.105 120.323 120.500 -0.119 0.000 2.521 669 R HA 0.306 4.355 4.340 -0.484 0.000 0.289 669 R C 1.537 177.723 176.300 -0.189 0.000 0.936 669 R CA 0.864 56.875 56.100 -0.149 0.000 1.089 669 R CB 0.451 30.638 30.300 -0.188 0.000 1.348 669 R HN 0.640 nan 8.270 nan 0.000 0.536 670 G N 0.050 108.728 108.800 -0.204 0.000 2.159 670 G HA2 -0.191 3.479 3.960 -0.484 0.000 0.256 670 G HA3 -0.191 3.479 3.960 -0.484 0.000 0.256 670 G C 0.160 174.824 174.900 -0.393 0.000 0.977 670 G CA 0.175 45.142 45.100 -0.222 0.000 0.652 670 G HN 0.801 nan 8.290 nan 0.000 0.531 671 G N -2.399 105.996 108.800 -0.675 0.000 2.324 671 G HA2 0.540 4.209 3.960 -0.484 0.000 0.293 671 G HA3 0.540 4.209 3.960 -0.484 0.000 0.293 671 G C -0.945 173.472 174.900 -0.806 0.000 1.297 671 G CA 0.432 44.810 45.100 -1.204 0.000 0.853 671 G HN 1.879 nan 8.290 nan 0.000 0.535 672 C N 1.997 120.946 119.300 -0.584 0.000 2.887 672 C HA 0.679 4.848 4.460 -0.484 0.000 0.379 672 C C -2.612 172.270 174.990 -0.179 0.000 1.064 672 C CA -1.111 57.729 59.018 -0.296 0.000 1.282 672 C CB 0.983 28.557 27.740 -0.278 0.000 1.749 672 C HN 0.686 nan 8.230 nan 0.000 0.489 673 P HA 0.440 nan 4.420 nan 0.000 0.271 673 P C -0.669 176.519 177.300 -0.186 0.000 1.220 673 P CA 0.528 63.229 63.100 -0.664 0.000 0.768 673 P CB 1.173 32.287 31.700 -0.977 0.000 0.848 674 A N 2.393 125.179 122.820 -0.056 0.000 2.488 674 A HA 0.414 4.444 4.320 -0.484 0.000 0.295 674 A C -1.195 176.457 177.584 0.113 0.000 1.045 674 A CA -0.537 51.572 52.037 0.120 0.000 0.703 674 A CB 1.243 20.457 19.000 0.357 0.000 1.271 674 A HN 0.434 nan 8.150 nan 0.000 0.400 675 D N 2.022 122.479 120.400 0.094 0.000 2.443 675 D HA 0.155 4.504 4.640 -0.484 0.000 0.221 675 D C 0.775 177.218 176.300 0.238 0.000 1.097 675 D CA -0.474 53.614 54.000 0.147 0.000 0.865 675 D CB 0.370 41.212 40.800 0.070 0.000 1.034 675 D HN 0.610 nan 8.370 nan 0.000 0.511 676 W N 4.025 125.369 121.300 0.074 0.000 2.342 676 W HA -0.238 4.131 4.660 -0.484 0.000 0.297 676 W C 1.565 178.122 176.519 0.062 0.000 1.213 676 W CA 1.013 58.388 57.345 0.051 0.000 1.251 676 W CB 0.128 29.596 29.460 0.015 0.000 1.136 676 W HN 0.291 nan 8.180 nan 0.000 0.526 677 V N -0.341 119.888 119.914 0.526 0.000 2.392 677 V HA -0.318 3.511 4.120 -0.484 0.000 0.249 677 V C 1.548 177.762 176.094 0.200 0.000 1.059 677 V CA 2.104 64.650 62.300 0.410 0.000 1.051 677 V CB -0.926 31.134 31.823 0.395 0.000 0.658 677 V HN 0.312 nan 8.190 nan 0.000 0.455 678 W N -1.354 119.948 121.300 0.003 0.000 2.704 678 W HA 0.209 4.577 4.660 -0.486 0.000 0.266 678 W C 2.203 178.630 176.519 -0.153 0.000 1.266 678 W CA 0.079 57.392 57.345 -0.053 0.000 1.377 678 W CB -0.047 29.404 29.460 -0.015 0.000 1.082 678 W HN 0.081 nan 8.180 nan 0.000 0.608 679 I N -0.208 120.350 120.570 -0.020 0.000 2.333 679 I HA -0.080 3.800 4.170 -0.484 0.000 0.246 679 I C 0.619 176.542 176.117 -0.323 0.000 1.106 679 I CA 0.802 61.959 61.300 -0.239 0.000 1.411 679 I CB -1.434 36.347 38.000 -0.366 0.000 1.082 679 I HN -0.424 nan 8.210 nan 0.000 0.420 680 V N 4.141 123.764 119.914 -0.485 0.000 2.485 680 V HA 0.044 3.873 4.120 -0.484 0.000 0.287 680 V C -1.904 174.004 176.094 -0.311 0.000 1.022 680 V CA -0.907 61.082 62.300 -0.519 0.000 1.067 680 V CB -0.127 31.099 31.823 -0.995 0.000 0.967 680 V HN 0.125 nan 8.190 nan 0.000 0.479 681 P HA 0.118 nan 4.420 nan 0.000 0.268 681 P C -1.879 175.288 177.300 -0.222 0.000 1.208 681 P CA -1.015 61.958 63.100 -0.212 0.000 0.777 681 P CB 0.118 31.700 31.700 -0.198 0.000 0.875 682 P HA 0.039 nan 4.420 nan 0.000 0.245 682 P C -0.052 177.132 177.300 -0.194 0.000 1.212 682 P CA 0.955 63.934 63.100 -0.201 0.000 0.774 682 P CB 0.068 31.645 31.700 -0.206 0.000 0.999 683 M N -4.442 115.002 119.600 -0.259 0.000 2.572 683 M HA 0.569 4.759 4.480 -0.484 0.000 0.299 683 M C -0.170 176.005 176.300 -0.208 0.000 1.205 683 M CA -0.656 54.506 55.300 -0.230 0.000 0.876 683 M CB 2.031 34.475 32.600 -0.259 0.000 1.728 683 M HN -0.375 nan 8.290 nan 0.000 0.458 684 S N 0.606 116.240 115.700 -0.110 0.000 3.587 684 S HA -0.173 4.006 4.470 -0.484 0.000 0.337 684 S C 1.120 175.687 174.600 -0.054 0.000 1.119 684 S CA 0.795 58.969 58.200 -0.042 0.000 0.976 684 S CB -1.938 61.298 63.200 0.061 0.000 0.922 684 S HN 1.216 nan 8.310 nan 0.000 0.503 685 G N 2.164 110.912 108.800 -0.087 0.000 2.599 685 G HA2 -0.349 3.320 3.960 -0.484 0.000 0.219 685 G HA3 -0.349 3.320 3.960 -0.484 0.000 0.219 685 G C 1.446 176.260 174.900 -0.144 0.000 1.193 685 G CA 1.664 46.733 45.100 -0.052 0.000 0.778 685 G HN 1.314 nan 8.290 nan 0.000 0.589 686 S N 0.557 115.915 115.700 -0.570 0.000 2.562 686 S HA 0.085 4.264 4.470 -0.484 0.000 0.221 686 S C 2.113 176.661 174.600 -0.088 0.000 0.975 686 S CA 0.783 58.448 58.200 -0.891 0.000 0.918 686 S CB -0.326 62.026 63.200 -1.415 0.000 0.772 686 S HN 0.767 nan 8.310 nan 0.000 0.531 687 I N 0.826 121.395 120.570 -0.002 0.000 3.684 687 I HA 0.240 4.119 4.170 -0.484 0.000 0.304 687 I C 0.362 176.609 176.117 0.218 0.000 1.278 687 I CA -0.194 61.185 61.300 0.132 0.000 1.272 687 I CB -0.565 37.509 38.000 0.123 0.000 1.029 687 I HN 0.230 nan 8.210 nan 0.000 0.458 688 T N -1.855 112.821 114.554 0.203 0.000 2.895 688 T HA 0.488 4.548 4.350 -0.484 0.000 0.283 688 T C -1.773 173.099 174.700 0.286 0.000 1.014 688 T CA -1.947 60.286 62.100 0.221 0.000 1.037 688 T CB 1.778 70.727 68.868 0.134 0.000 1.006 688 T HN -0.120 nan 8.240 nan 0.000 0.468 689 P HA -0.037 nan 4.420 nan 0.000 0.223 689 P C 1.829 179.335 177.300 0.344 0.000 1.151 689 P CA 0.673 63.970 63.100 0.329 0.000 0.787 689 P CB -0.380 31.455 31.700 0.225 0.000 0.788 690 V N -3.507 116.550 119.914 0.238 0.000 2.594 690 V HA -0.207 3.622 4.120 -0.484 0.000 0.253 690 V C 2.303 178.464 176.094 0.112 0.000 1.069 690 V CA 1.243 63.640 62.300 0.163 0.000 1.082 690 V CB -2.241 29.602 31.823 0.032 0.000 0.680 690 V HN -0.096 nan 8.190 nan 0.000 0.469 691 F N 1.650 121.577 119.950 -0.038 0.000 2.161 691 F HA -0.169 4.068 4.527 -0.485 0.000 0.300 691 F C 2.424 178.355 175.800 0.219 0.000 1.089 691 F CA 2.233 60.215 58.000 -0.031 0.000 1.282 691 F CB -0.223 38.645 39.000 -0.220 0.000 1.010 691 F HN 0.273 nan 8.300 nan 0.000 0.485 692 H N -1.155 118.238 119.070 0.537 0.000 2.539 692 H HA 0.121 4.386 4.556 -0.484 0.000 0.269 692 H C 0.241 175.815 175.328 0.410 0.000 0.980 692 H CA 0.152 56.481 56.048 0.469 0.000 1.152 692 H CB -0.038 29.981 29.762 0.428 0.000 1.407 692 H HN 0.241 nan 8.280 nan 0.000 0.564 693 Q N 2.065 122.144 119.800 0.466 0.000 2.340 693 Q HA 0.144 4.193 4.340 -0.484 0.000 0.259 693 Q C -0.560 175.677 176.000 0.394 0.000 0.964 693 Q CA -0.374 55.651 55.803 0.371 0.000 0.900 693 Q CB 0.646 29.573 28.738 0.315 0.000 1.228 693 Q HN 0.218 nan 8.270 nan 0.000 0.449 694 E N 3.431 123.815 120.200 0.307 0.000 2.442 694 E HA 0.142 4.201 4.350 -0.484 0.000 0.262 694 E C -0.496 176.244 176.600 0.233 0.000 1.004 694 E CA 0.580 57.118 56.400 0.229 0.000 0.928 694 E CB 0.651 30.465 29.700 0.190 0.000 0.937 694 E HN 0.600 nan 8.360 nan 0.000 0.446 695 M N 2.509 122.253 119.600 0.240 0.000 2.501 695 M HA 0.386 4.576 4.480 -0.484 0.000 0.293 695 M C -1.117 175.307 176.300 0.205 0.000 1.192 695 M CA -0.646 54.812 55.300 0.262 0.000 0.886 695 M CB 1.745 34.551 32.600 0.344 0.000 1.710 695 M HN 0.233 nan 8.290 nan 0.000 0.457 696 L N 1.902 123.261 121.223 0.228 0.000 2.322 696 L HA 0.519 4.568 4.340 -0.484 0.000 0.281 696 L C -0.432 176.548 176.870 0.182 0.000 1.014 696 L CA -0.428 54.550 54.840 0.230 0.000 0.815 696 L CB 1.603 43.853 42.059 0.318 0.000 1.247 696 L HN 0.711 nan 8.230 nan 0.000 0.421 697 N N 2.903 121.697 118.700 0.156 0.000 2.408 697 N HA 0.547 4.996 4.740 -0.484 0.000 0.280 697 N C -1.688 173.907 175.510 0.142 0.000 1.002 697 N CA -0.381 52.691 53.050 0.038 0.000 0.907 697 N CB 1.339 39.858 38.487 0.054 0.000 1.161 697 N HN 0.497 nan 8.380 nan 0.000 0.488 698 Y N 0.070 120.393 120.300 0.040 0.000 2.689 698 Y HA 0.487 4.747 4.550 -0.484 0.000 0.333 698 Y C -1.380 174.527 175.900 0.012 0.000 1.208 698 Y CA -1.335 56.784 58.100 0.031 0.000 1.055 698 Y CB 0.867 39.359 38.460 0.053 0.000 1.304 698 Y HN 0.186 nan 8.280 nan 0.000 0.455 699 R N 2.339 122.952 120.500 0.189 0.000 2.288 699 R HA 0.625 4.674 4.340 -0.484 0.000 0.326 699 R C -1.369 174.992 176.300 0.101 0.000 0.959 699 R CA -0.612 55.530 56.100 0.070 0.000 0.834 699 R CB 1.479 31.804 30.300 0.040 0.000 1.157 699 R HN 0.683 nan 8.270 nan 0.000 0.470 700 L N 0.761 122.014 121.223 0.051 0.000 2.332 700 L HA 0.578 4.627 4.340 -0.484 0.000 0.269 700 L C 0.502 177.372 176.870 0.001 0.000 1.016 700 L CA -0.801 54.070 54.840 0.052 0.000 0.809 700 L CB 2.045 44.136 42.059 0.053 0.000 1.280 700 L HN 0.411 nan 8.230 nan 0.000 0.447 701 T N 0.573 115.137 114.554 0.016 0.000 2.887 701 T HA 0.516 4.576 4.350 -0.484 0.000 0.288 701 T C -2.615 172.114 174.700 0.048 0.000 1.021 701 T CA -1.658 60.443 62.100 0.002 0.000 1.000 701 T CB 1.915 70.792 68.868 0.015 0.000 1.034 701 T HN 0.217 nan 8.240 nan 0.000 0.467 702 P HA 0.218 nan 4.420 nan 0.000 0.267 702 P C -1.179 176.012 177.300 -0.182 0.000 1.201 702 P CA -0.056 62.990 63.100 -0.090 0.000 0.775 702 P CB 0.430 32.068 31.700 -0.102 0.000 0.854 703 S N 0.684 116.227 115.700 -0.261 0.000 2.588 703 S HA 0.655 4.834 4.470 -0.484 0.000 0.275 703 S C -1.127 173.209 174.600 -0.439 0.000 1.130 703 S CA -0.849 57.179 58.200 -0.287 0.000 0.855 703 S CB 0.851 63.965 63.200 -0.144 0.000 1.116 703 S HN 0.135 nan 8.310 nan 0.000 0.472 704 F N 1.331 121.189 119.950 -0.153 0.000 2.408 704 F HA 0.587 4.823 4.527 -0.485 0.000 0.344 704 F C 0.914 176.588 175.800 -0.210 0.000 1.112 704 F CA -0.286 57.612 58.000 -0.171 0.000 1.096 704 F CB 1.192 40.047 39.000 -0.242 0.000 1.129 704 F HN 0.480 nan 8.300 nan 0.000 0.486 705 E N 2.271 122.476 120.200 0.007 0.000 2.312 705 E HA 0.274 4.333 4.350 -0.484 0.000 0.267 705 E C -1.181 175.352 176.600 -0.111 0.000 0.894 705 E CA -0.907 55.424 56.400 -0.116 0.000 0.773 705 E CB 2.048 31.729 29.700 -0.031 0.000 1.241 705 E HN 0.483 nan 8.360 nan 0.000 0.432 706 Y N 0.934 121.247 120.300 0.021 0.000 2.314 706 Y HA 0.136 4.395 4.550 -0.486 0.000 0.334 706 Y C 1.129 177.021 175.900 -0.014 0.000 1.266 706 Y CA -0.069 58.032 58.100 0.001 0.000 1.391 706 Y CB 0.865 39.314 38.460 -0.018 0.000 1.306 706 Y HN 0.310 nan 8.280 nan 0.000 0.558 707 Q N 0.617 120.503 119.800 0.143 0.000 2.462 707 Q HA 0.555 4.604 4.340 -0.484 0.000 0.285 707 Q C -3.139 172.823 176.000 -0.063 0.000 1.035 707 Q CA -2.472 53.346 55.803 0.026 0.000 0.799 707 Q CB 1.687 30.430 28.738 0.009 0.000 1.452 707 Q HN 0.284 nan 8.270 nan 0.000 0.404 708 P HA 0.094 nan 4.420 nan 0.000 0.268 708 P C -0.924 176.157 177.300 -0.365 0.000 1.205 708 P CA -0.021 62.954 63.100 -0.209 0.000 0.771 708 P CB 0.360 31.951 31.700 -0.183 0.000 0.858 709 D N 4.208 124.281 120.400 -0.544 0.000 2.525 709 D HA -0.042 4.308 4.640 -0.484 0.000 0.235 709 D C -1.131 174.506 176.300 -1.105 0.000 1.137 709 D CA -0.717 52.674 54.000 -1.016 0.000 0.868 709 D CB 0.373 40.216 40.800 -1.595 0.000 1.180 709 D HN 0.263 nan 8.370 nan 0.000 0.465 710 P HA -0.133 nan 4.420 nan 0.000 0.218 710 P C 1.468 178.248 177.300 -0.866 0.000 1.149 710 P CA 1.098 63.612 63.100 -0.976 0.000 0.817 710 P CB -0.132 30.718 31.700 -1.418 0.000 0.785 711 W N 0.812 121.621 121.300 -0.818 0.000 2.392 711 W HA -0.001 4.365 4.660 -0.490 0.000 0.279 711 W C 1.333 177.799 176.519 -0.088 0.000 1.225 711 W CA 0.591 57.719 57.345 -0.361 0.000 1.233 711 W CB -2.289 27.129 29.460 -0.069 0.000 1.122 711 W HN -0.163 nan 8.180 nan 0.000 0.561 712 N N 0.384 118.938 118.700 -0.245 0.000 2.459 712 N HA -0.061 4.388 4.740 -0.484 0.000 0.181 712 N C 1.131 176.586 175.510 -0.092 0.000 1.046 712 N CA 1.929 54.916 53.050 -0.104 0.000 0.904 712 N CB -0.385 37.980 38.487 -0.203 0.000 0.964 712 N HN 0.381 nan 8.380 nan 0.000 0.444 713 T N -2.116 112.347 114.554 -0.153 0.000 2.999 713 T HA 0.015 4.075 4.350 -0.484 0.000 0.247 713 T C 0.532 175.175 174.700 -0.095 0.000 1.012 713 T CA -0.225 61.806 62.100 -0.116 0.000 1.048 713 T CB 0.013 68.795 68.868 -0.144 0.000 1.020 713 T HN 0.172 nan 8.240 nan 0.000 0.478 714 H N 3.018 121.952 119.070 -0.227 0.000 2.886 714 H HA 0.364 4.632 4.556 -0.480 0.000 0.329 714 H C -0.441 174.657 175.328 -0.383 0.000 1.044 714 H CA -0.329 55.538 56.048 -0.302 0.000 1.456 714 H CB 0.308 29.860 29.762 -0.349 0.000 1.464 714 H HN 0.032 nan 8.280 nan 0.000 0.573 715 V N 4.654 124.056 119.914 -0.853 0.000 2.370 715 V HA 0.229 4.058 4.120 -0.484 0.000 0.279 715 V C -0.070 175.543 176.094 -0.802 0.000 1.029 715 V CA -1.126 60.811 62.300 -0.605 0.000 0.870 715 V CB -0.077 31.578 31.823 -0.279 0.000 0.984 715 V HN 0.679 nan 8.190 nan 0.000 0.451 716 W N 0.000 121.176 121.300 -0.207 0.000 2.388 716 W HA 0.000 4.363 4.660 -0.496 0.000 0.303 716 W CA 0.000 57.317 57.345 -0.047 0.000 1.226 716 W CB 0.000 29.500 29.460 0.066 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535