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 3n66_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 CDNHRYNILE 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 0.000 176.542 176.300 0.403 0.000 0.893 299 R CA 0.000 56.269 56.100 0.282 0.000 0.921 299 R CB 0.000 30.456 30.300 0.260 0.000 0.687 300 F N 1.353 121.377 119.950 0.123 0.000 2.493 300 F HA 0.566 4.771 4.527 -0.537 0.000 0.329 300 F C -0.567 175.274 175.800 0.069 0.000 1.126 300 F CA -0.793 57.282 58.000 0.124 0.000 0.937 300 F CB 1.675 40.711 39.000 0.061 0.000 1.146 300 F HN -0.187 nan 8.300 nan 0.000 0.442 301 L N 4.044 125.346 121.223 0.133 0.000 2.346 301 L HA 0.521 4.538 4.340 -0.537 0.000 0.276 301 L C -0.453 176.455 176.870 0.064 0.000 1.006 301 L CA -0.894 53.952 54.840 0.011 0.000 0.817 301 L CB 2.137 44.057 42.059 -0.231 0.000 1.272 301 L HN 0.497 nan 8.230 nan 0.000 0.421 302 K N 2.358 122.789 120.400 0.052 0.000 2.138 302 K HA 0.607 4.605 4.320 -0.537 0.000 0.263 302 K C -0.934 175.678 176.600 0.021 0.000 0.965 302 K CA -0.646 55.663 56.287 0.038 0.000 0.868 302 K CB 2.280 34.791 32.500 0.018 0.000 1.083 302 K HN 0.389 nan 8.250 nan 0.000 0.443 303 V N -0.305 119.603 119.914 -0.011 0.000 2.540 303 V HA 0.525 4.323 4.120 -0.537 0.000 0.302 303 V C -0.616 175.414 176.094 -0.108 0.000 1.035 303 V CA -0.997 61.290 62.300 -0.022 0.000 0.873 303 V CB 1.449 33.277 31.823 0.008 0.000 0.992 303 V HN 0.720 nan 8.190 nan 0.000 0.428 304 K N 3.429 123.754 120.400 -0.125 0.000 2.156 304 K HA 0.435 4.433 4.320 -0.537 0.000 0.254 304 K C -0.567 175.875 176.600 -0.263 0.000 0.950 304 K CA -0.690 55.415 56.287 -0.302 0.000 0.849 304 K CB 1.596 33.738 32.500 -0.596 0.000 1.100 304 K HN 0.893 nan 8.250 nan 0.000 0.434 305 N N 3.725 122.277 118.700 -0.247 0.000 2.422 305 N HA 0.082 4.500 4.740 -0.537 0.000 0.266 305 N C -0.300 175.120 175.510 -0.150 0.000 1.007 305 N CA -0.277 52.728 53.050 -0.075 0.000 0.941 305 N CB 0.503 38.986 38.487 -0.006 0.000 1.115 305 N HN 0.681 nan 8.380 nan 0.000 0.492 306 W N 2.036 123.424 121.300 0.147 0.000 3.047 306 W HA 0.130 4.467 4.660 -0.538 0.000 0.250 306 W C 2.039 178.603 176.519 0.075 0.000 1.314 306 W CA -0.172 57.251 57.345 0.130 0.000 1.540 306 W CB 0.400 29.975 29.460 0.193 0.000 1.127 306 W HN 0.673 nan 8.180 nan 0.000 0.679 307 E N -0.128 120.193 120.200 0.201 0.000 2.127 307 E HA -0.122 3.906 4.350 -0.537 0.000 0.191 307 E C 1.974 178.589 176.600 0.026 0.000 0.964 307 E CA 1.736 58.162 56.400 0.043 0.000 0.832 307 E CB 0.057 29.762 29.700 0.008 0.000 0.790 307 E HN 0.182 nan 8.360 nan 0.000 0.465 308 T N -2.813 111.751 114.554 0.017 0.000 3.001 308 T HA 0.128 4.155 4.350 -0.537 0.000 0.251 308 T C 0.417 175.087 174.700 -0.050 0.000 1.040 308 T CA 0.468 62.560 62.100 -0.013 0.000 0.985 308 T CB 0.313 69.174 68.868 -0.011 0.000 1.011 308 T HN 0.049 nan 8.240 nan 0.000 0.509 309 D N 0.012 120.355 120.400 -0.095 0.000 2.880 309 D HA -0.134 4.183 4.640 -0.537 0.000 0.198 309 D C 0.027 176.225 176.300 -0.169 0.000 1.059 309 D CA 0.705 54.606 54.000 -0.165 0.000 1.019 309 D CB -1.927 38.806 40.800 -0.111 0.000 1.112 309 D HN 0.465 nan 8.370 nan 0.000 0.424 310 V N 0.990 120.828 119.914 -0.128 0.000 2.584 310 V HA 0.051 3.849 4.120 -0.537 0.000 0.303 310 V C 0.918 176.913 176.094 -0.166 0.000 1.035 310 V CA 0.317 62.543 62.300 -0.123 0.000 1.172 310 V CB 1.175 32.941 31.823 -0.095 0.000 0.896 310 V HN -0.006 nan 8.190 nan 0.000 0.486 311 V N 7.185 127.007 119.914 -0.153 0.000 2.513 311 V HA 0.541 4.338 4.120 -0.537 0.000 0.299 311 V C -0.077 175.925 176.094 -0.154 0.000 1.035 311 V CA -0.549 61.655 62.300 -0.160 0.000 0.889 311 V CB 1.729 33.473 31.823 -0.132 0.000 0.988 311 V HN 0.626 nan 8.190 nan 0.000 0.440 312 L N 3.125 124.225 121.223 -0.206 0.000 2.341 312 L HA 0.673 4.690 4.340 -0.537 0.000 0.267 312 L C -0.133 176.681 176.870 -0.094 0.000 1.009 312 L CA -0.450 54.233 54.840 -0.263 0.000 0.819 312 L CB 2.616 44.236 42.059 -0.731 0.000 1.323 312 L HN 0.548 nan 8.230 nan 0.000 0.425 313 T N 0.068 114.665 114.554 0.072 0.000 2.771 313 T HA 0.212 4.240 4.350 -0.537 0.000 0.281 313 T C -0.781 174.102 174.700 0.304 0.000 0.982 313 T CA -0.457 61.753 62.100 0.182 0.000 0.978 313 T CB 1.367 70.355 68.868 0.199 0.000 0.930 313 T HN 0.425 nan 8.240 nan 0.000 0.447 314 D N 2.262 122.819 120.400 0.263 0.000 2.274 314 D HA 0.213 4.531 4.640 -0.537 0.000 0.239 314 D C 0.819 177.126 176.300 0.012 0.000 1.104 314 D CA -0.358 53.742 54.000 0.166 0.000 0.840 314 D CB 1.549 42.462 40.800 0.189 0.000 1.100 314 D HN 0.628 nan 8.370 nan 0.000 0.477 315 T N 1.034 115.494 114.554 -0.158 0.000 3.003 315 T HA -0.005 4.023 4.350 -0.537 0.000 0.261 315 T C 1.689 176.176 174.700 -0.355 0.000 1.003 315 T CA -0.278 61.596 62.100 -0.377 0.000 0.917 315 T CB 0.154 68.674 68.868 -0.580 0.000 1.084 315 T HN 0.248 nan 8.240 nan 0.000 0.522 316 L N 2.857 123.952 121.223 -0.214 0.000 2.217 316 L HA 0.041 4.059 4.340 -0.537 0.000 0.211 316 L C 2.526 179.189 176.870 -0.345 0.000 1.107 316 L CA 1.578 56.297 54.840 -0.202 0.000 0.783 316 L CB -0.826 41.189 42.059 -0.074 0.000 0.919 316 L HN 0.545 nan 8.230 nan 0.000 0.442 317 H N -0.733 117.934 119.070 -0.672 0.000 2.489 317 H HA -0.153 4.080 4.556 -0.537 0.000 0.295 317 H C 1.756 176.768 175.328 -0.527 0.000 1.082 317 H CA 1.533 56.900 56.048 -1.136 0.000 1.295 317 H CB -0.820 28.266 29.762 -1.127 0.000 1.380 317 H HN 0.445 nan 8.280 nan 0.000 0.548 318 L N 0.142 120.807 121.223 -0.929 0.000 2.549 318 L HA -0.044 3.973 4.340 -0.537 0.000 0.229 318 L C 1.574 178.265 176.870 -0.299 0.000 1.158 318 L CA 0.867 55.365 54.840 -0.570 0.000 0.842 318 L CB -0.121 41.617 42.059 -0.535 0.000 0.952 318 L HN 0.086 nan 8.230 nan 0.000 0.452 319 K N -0.272 119.974 120.400 -0.257 0.000 2.374 319 K HA 0.072 4.069 4.320 -0.537 0.000 0.196 319 K C 0.857 177.420 176.600 -0.061 0.000 1.023 319 K CA -0.096 56.115 56.287 -0.127 0.000 1.103 319 K CB 0.320 32.764 32.500 -0.092 0.000 0.848 319 K HN 0.194 nan 8.250 nan 0.000 0.528 320 S N -1.291 114.358 115.700 -0.084 0.000 2.576 320 S HA 0.110 4.258 4.470 -0.537 0.000 0.276 320 S C 0.881 175.491 174.600 0.016 0.000 1.339 320 S CA -0.003 58.212 58.200 0.025 0.000 1.039 320 S CB 1.557 64.784 63.200 0.045 0.000 0.902 320 S HN 0.114 nan 8.310 nan 0.000 0.516 321 T N 2.278 116.858 114.554 0.043 0.000 3.321 321 T HA 0.316 4.344 4.350 -0.537 0.000 0.251 321 T C 0.613 175.332 174.700 0.032 0.000 0.999 321 T CA -0.181 61.935 62.100 0.028 0.000 1.186 321 T CB -0.619 68.263 68.868 0.024 0.000 1.163 321 T HN 0.610 nan 8.240 nan 0.000 0.399 322 L N 2.498 123.742 121.223 0.035 0.000 2.461 322 L HA 0.318 4.336 4.340 -0.537 0.000 0.259 322 L C 0.543 177.437 176.870 0.040 0.000 1.248 322 L CA -0.318 54.540 54.840 0.030 0.000 0.823 322 L CB -0.076 41.995 42.059 0.020 0.000 1.111 322 L HN 0.515 nan 8.230 nan 0.000 0.516 323 E N -1.426 118.796 120.200 0.037 0.000 2.277 323 E HA 0.202 4.229 4.350 -0.537 0.000 0.274 323 E C 0.374 177.002 176.600 0.047 0.000 1.022 323 E CA -0.277 56.149 56.400 0.042 0.000 0.853 323 E CB 1.382 31.104 29.700 0.037 0.000 1.086 323 E HN 0.664 nan 8.360 nan 0.000 0.397 324 T N -0.383 114.204 114.554 0.055 0.000 3.043 324 T HA 0.245 4.272 4.350 -0.537 0.000 0.263 324 T C 1.536 176.266 174.700 0.051 0.000 1.094 324 T CA 0.394 62.528 62.100 0.056 0.000 1.127 324 T CB -0.259 68.650 68.868 0.068 0.000 0.905 324 T HN 1.011 nan 8.240 nan 0.000 0.490 325 G N 0.520 109.349 108.800 0.049 0.000 2.284 325 G HA2 -0.272 3.366 3.960 -0.537 0.000 0.230 325 G HA3 -0.272 3.366 3.960 -0.537 0.000 0.230 325 G C 0.408 175.337 174.900 0.049 0.000 1.021 325 G CA -0.169 44.960 45.100 0.048 0.000 0.619 325 G HN 0.780 nan 8.290 nan 0.000 0.510 326 C N 1.974 121.304 119.300 0.051 0.000 2.656 326 C HA 0.755 4.893 4.460 -0.537 0.000 0.391 326 C C 1.133 176.154 174.990 0.053 0.000 1.300 326 C CA 0.633 59.682 59.018 0.051 0.000 2.302 326 C CB 0.669 28.437 27.740 0.048 0.000 2.655 326 C HN 1.070 nan 8.230 nan 0.000 0.656 327 T N -1.693 112.897 114.554 0.059 0.000 2.864 327 T HA 0.389 4.417 4.350 -0.537 0.000 0.289 327 T C 0.406 175.137 174.700 0.052 0.000 1.082 327 T CA -0.522 61.620 62.100 0.070 0.000 1.009 327 T CB 1.089 70.022 68.868 0.107 0.000 1.234 327 T HN 0.542 nan 8.240 nan 0.000 0.526 328 E N -0.235 119.986 120.200 0.035 0.000 2.219 328 E HA -0.151 3.877 4.350 -0.537 0.000 0.198 328 E C 1.723 178.238 176.600 -0.142 0.000 0.998 328 E CA 1.649 58.010 56.400 -0.066 0.000 0.818 328 E CB -0.216 29.411 29.700 -0.123 0.000 0.741 328 E HN 0.614 nan 8.360 nan 0.000 0.477 329 H N -1.415 117.662 119.070 0.011 0.000 2.520 329 H HA 0.298 4.531 4.556 -0.537 0.000 0.279 329 H C 0.397 175.730 175.328 0.009 0.000 0.990 329 H CA 0.466 56.520 56.048 0.009 0.000 1.288 329 H CB 0.898 30.666 29.762 0.009 0.000 1.446 329 H HN 0.116 nan 8.280 nan 0.000 0.538 330 I N 0.447 121.087 120.570 0.118 0.000 2.644 330 I HA 0.168 4.015 4.170 -0.537 0.000 0.291 330 I C -1.189 174.958 176.117 0.051 0.000 1.180 330 I CA -0.686 60.658 61.300 0.074 0.000 1.040 330 I CB 2.013 40.056 38.000 0.072 0.000 1.255 330 I HN 0.003 nan 8.210 nan 0.000 0.422 331 C N 7.791 127.113 119.300 0.036 0.000 2.285 331 C HA 0.511 4.649 4.460 -0.537 0.000 0.335 331 C C 0.876 175.889 174.990 0.039 0.000 1.267 331 C CA -0.500 58.537 59.018 0.032 0.000 1.762 331 C CB 0.342 28.092 27.740 0.017 0.000 2.365 331 C HN 0.883 nan 8.230 nan 0.000 0.527 332 M N 4.874 124.502 119.600 0.047 0.000 2.637 332 M HA 0.176 4.333 4.480 -0.537 0.000 0.286 332 M C 1.848 178.189 176.300 0.069 0.000 1.246 332 M CA 0.114 55.447 55.300 0.055 0.000 0.978 332 M CB 0.044 32.677 32.600 0.054 0.000 1.417 332 M HN 1.040 nan 8.290 nan 0.000 0.487 333 G N 0.946 109.786 108.800 0.066 0.000 2.479 333 G HA2 -0.207 3.431 3.960 -0.537 0.000 0.220 333 G HA3 -0.207 3.431 3.960 -0.537 0.000 0.220 333 G C 1.335 176.312 174.900 0.128 0.000 1.115 333 G CA 1.405 46.557 45.100 0.087 0.000 0.757 333 G HN 0.581 nan 8.290 nan 0.000 0.560 334 S N -0.434 115.334 115.700 0.114 0.000 2.568 334 S HA 0.414 4.561 4.470 -0.537 0.000 0.232 334 S C 0.391 175.074 174.600 0.137 0.000 0.975 334 S CA -0.684 57.601 58.200 0.142 0.000 0.949 334 S CB 0.172 63.435 63.200 0.105 0.000 0.829 334 S HN -0.005 nan 8.310 nan 0.000 0.479 335 I N 2.752 123.395 120.570 0.122 0.000 2.371 335 I HA 0.286 4.134 4.170 -0.537 0.000 0.290 335 I C 1.412 177.618 176.117 0.149 0.000 1.028 335 I CA -0.461 60.905 61.300 0.110 0.000 1.345 335 I CB 0.649 38.696 38.000 0.077 0.000 1.407 335 I HN 0.216 nan 8.210 nan 0.000 0.501 336 M N 6.205 125.900 119.600 0.158 0.000 2.200 336 M HA 0.018 4.175 4.480 -0.537 0.000 0.265 336 M C 0.707 177.084 176.300 0.129 0.000 1.066 336 M CA 1.516 56.945 55.300 0.214 0.000 1.127 336 M CB -0.459 32.266 32.600 0.207 0.000 1.379 336 M HN 0.389 nan 8.290 nan 0.000 0.420 337 L N 1.349 122.608 121.223 0.060 0.000 2.457 337 L HA 0.356 4.373 4.340 -0.537 0.000 0.252 337 L C -2.075 174.830 176.870 0.059 0.000 1.132 337 L CA -1.313 53.557 54.840 0.051 0.000 0.938 337 L CB 0.276 42.310 42.059 -0.041 0.000 1.246 337 L HN 0.035 nan 8.230 nan 0.000 0.476 351 K N 0.226 120.652 120.400 0.044 0.000 2.025 351 K HA -0.056 3.942 4.320 -0.537 0.000 0.207 351 K C 1.423 178.063 176.600 0.067 0.000 1.049 351 K CA 1.958 58.278 56.287 0.055 0.000 0.933 351 K CB -0.427 32.095 32.500 0.038 0.000 0.714 351 K HN 0.549 nan 8.250 nan 0.000 0.438 352 D N 1.108 121.540 120.400 0.053 0.000 2.133 352 D HA -0.174 4.144 4.640 -0.537 0.000 0.195 352 D C 1.917 178.263 176.300 0.076 0.000 0.997 352 D CA 1.334 55.369 54.000 0.059 0.000 0.840 352 D CB -0.094 40.730 40.800 0.041 0.000 0.947 352 D HN 0.275 nan 8.370 nan 0.000 0.452 353 Q N -0.624 119.215 119.800 0.064 0.000 2.230 353 Q HA -0.028 3.990 4.340 -0.537 0.000 0.202 353 Q C 1.938 177.984 176.000 0.076 0.000 0.963 353 Q CA 0.349 56.188 55.803 0.060 0.000 0.866 353 Q CB 0.038 28.802 28.738 0.043 0.000 0.931 353 Q HN 0.223 nan 8.270 nan 0.000 0.452 354 L N -0.266 121.018 121.223 0.102 0.000 2.095 354 L HA -0.057 3.961 4.340 -0.537 0.000 0.204 354 L C 1.934 178.889 176.870 0.142 0.000 1.080 354 L CA 1.393 56.310 54.840 0.128 0.000 0.759 354 L CB -0.439 41.714 42.059 0.157 0.000 0.914 354 L HN 0.099 nan 8.230 nan 0.000 0.439 355 F N 1.683 121.642 119.950 0.014 0.000 2.134 355 F HA -0.073 4.131 4.527 -0.538 0.000 0.299 355 F C -0.566 175.232 175.800 -0.004 0.000 1.097 355 F CA 1.398 59.385 58.000 -0.021 0.000 1.264 355 F CB -1.533 37.445 39.000 -0.037 0.000 1.001 355 F HN 0.179 nan 8.300 nan 0.000 0.479 356 P HA -0.181 nan 4.420 nan 0.000 0.217 356 P C 2.130 179.351 177.300 -0.132 0.000 1.150 356 P CA 1.688 64.715 63.100 -0.122 0.000 0.832 356 P CB -0.218 31.480 31.700 -0.002 0.000 0.787 357 L N -0.544 120.648 121.223 -0.053 0.000 2.046 357 L HA -0.142 3.876 4.340 -0.537 0.000 0.208 357 L C 2.809 179.688 176.870 0.015 0.000 1.077 357 L CA 1.624 56.466 54.840 0.003 0.000 0.747 357 L CB -1.326 40.755 42.059 0.038 0.000 0.896 357 L HN -0.058 nan 8.230 nan 0.000 0.432 358 A N 0.375 123.157 122.820 -0.063 0.000 1.865 358 A HA -0.285 3.713 4.320 -0.537 0.000 0.217 358 A C 2.397 179.878 177.584 -0.173 0.000 1.191 358 A CA 2.205 54.182 52.037 -0.101 0.000 0.623 358 A CB -0.534 18.229 19.000 -0.396 0.000 0.826 358 A HN 0.346 nan 8.150 nan 0.000 0.444 359 K N -0.312 119.791 120.400 -0.496 0.000 2.032 359 K HA -0.228 3.770 4.320 -0.537 0.000 0.209 359 K C 2.127 178.661 176.600 -0.109 0.000 1.048 359 K CA 1.767 57.806 56.287 -0.415 0.000 0.927 359 K CB -0.231 31.890 32.500 -0.632 0.000 0.712 359 K HN 0.604 nan 8.250 nan 0.000 0.441 360 E N -0.343 119.824 120.200 -0.054 0.000 2.070 360 E HA -0.239 3.789 4.350 -0.537 0.000 0.197 360 E C 1.899 178.567 176.600 0.114 0.000 1.004 360 E CA 1.542 57.967 56.400 0.042 0.000 0.805 360 E CB -0.210 29.520 29.700 0.049 0.000 0.744 360 E HN 0.400 nan 8.360 nan 0.000 0.451 361 F N 1.139 121.097 119.950 0.013 0.000 2.113 361 F HA -0.108 4.097 4.527 -0.536 0.000 0.297 361 F C 2.029 177.880 175.800 0.085 0.000 1.103 361 F CA 1.208 59.248 58.000 0.065 0.000 1.248 361 F CB -0.302 38.748 39.000 0.084 0.000 0.999 361 F HN -0.026 nan 8.300 nan 0.000 0.475 362 L N 0.020 121.215 121.223 -0.046 0.000 2.083 362 L HA -0.209 3.809 4.340 -0.537 0.000 0.209 362 L C 2.143 179.028 176.870 0.026 0.000 1.083 362 L CA 1.305 56.124 54.840 -0.036 0.000 0.752 362 L CB -0.871 41.275 42.059 0.144 0.000 0.899 362 L HN 0.089 nan 8.230 nan 0.000 0.433 363 D N -0.014 120.431 120.400 0.075 0.000 2.104 363 D HA -0.237 4.080 4.640 -0.537 0.000 0.194 363 D C 2.244 178.582 176.300 0.064 0.000 0.994 363 D CA 1.595 55.684 54.000 0.149 0.000 0.830 363 D CB -0.231 40.745 40.800 0.295 0.000 0.959 363 D HN 0.541 nan 8.370 nan 0.000 0.452 364 Q N -0.476 119.297 119.800 -0.046 0.000 2.119 364 Q HA -0.217 3.801 4.340 -0.537 0.000 0.201 364 Q C 2.239 178.042 176.000 -0.327 0.000 0.972 364 Q CA 1.033 56.772 55.803 -0.106 0.000 0.847 364 Q CB -0.706 28.016 28.738 -0.027 0.000 0.903 364 Q HN 0.379 nan 8.270 nan 0.000 0.433 365 Y N 0.555 120.402 120.300 -0.756 0.000 2.145 365 Y HA -0.243 3.986 4.550 -0.536 0.000 0.286 365 Y C 1.575 176.996 175.900 -0.798 0.000 1.145 365 Y CA 1.637 59.025 58.100 -1.187 0.000 1.148 365 Y CB -0.437 37.208 38.460 -1.358 0.000 0.981 365 Y HN 0.105 nan 8.280 nan 0.000 0.507 366 Y N -0.841 119.072 120.300 -0.644 0.000 2.293 366 Y HA -0.182 4.045 4.550 -0.537 0.000 0.291 366 Y C 3.045 178.687 175.900 -0.430 0.000 1.137 366 Y CA 1.652 59.355 58.100 -0.662 0.000 1.202 366 Y CB -0.596 37.321 38.460 -0.906 0.000 0.990 366 Y HN 0.219 nan 8.280 nan 0.000 0.537 367 S N -0.509 115.123 115.700 -0.113 0.000 2.383 367 S HA -0.201 3.946 4.470 -0.537 0.000 0.227 367 S C 2.359 176.856 174.600 -0.172 0.000 1.026 367 S CA 1.481 59.657 58.200 -0.041 0.000 0.981 367 S CB -0.639 62.537 63.200 -0.039 0.000 0.818 367 S HN 0.594 nan 8.310 nan 0.000 0.472 368 S N 2.054 117.576 115.700 -0.295 0.000 2.382 368 S HA -0.092 4.056 4.470 -0.537 0.000 0.228 368 S C 1.661 176.105 174.600 -0.259 0.000 1.027 368 S CA 1.194 59.254 58.200 -0.233 0.000 0.991 368 S CB -0.992 62.083 63.200 -0.208 0.000 0.823 368 S HN 0.829 nan 8.310 nan 0.000 0.469 369 I N -2.250 118.057 120.570 -0.438 0.000 3.855 369 I HA 0.449 4.297 4.170 -0.537 0.000 0.327 369 I C 0.008 176.008 176.117 -0.194 0.000 1.359 369 I CA -0.648 60.449 61.300 -0.338 0.000 1.142 369 I CB -0.552 37.146 38.000 -0.504 0.000 1.041 369 I HN 0.023 nan 8.210 nan 0.000 0.403 370 K N 1.514 121.830 120.400 -0.139 0.000 3.117 370 K HA -0.158 3.839 4.320 -0.537 0.000 0.269 370 K C 0.256 176.849 176.600 -0.012 0.000 1.098 370 K CA 0.628 56.882 56.287 -0.055 0.000 0.785 370 K CB -1.491 30.982 32.500 -0.045 0.000 1.242 370 K HN 0.582 nan 8.250 nan 0.000 0.491 371 R N 0.078 120.582 120.500 0.006 0.000 2.616 371 R HA 0.146 4.164 4.340 -0.537 0.000 0.427 371 R C -0.239 176.120 176.300 0.098 0.000 1.030 371 R CA -0.460 55.683 56.100 0.073 0.000 1.133 371 R CB 0.320 30.698 30.300 0.130 0.000 1.444 371 R HN 0.129 nan 8.270 nan 0.000 0.578 372 F N 1.265 121.187 119.950 -0.046 0.000 2.608 372 F HA 0.116 4.321 4.527 -0.538 0.000 0.380 372 F C 1.479 177.361 175.800 0.137 0.000 1.083 372 F CA 1.915 59.902 58.000 -0.020 0.000 1.266 372 F CB 0.731 39.705 39.000 -0.043 0.000 1.076 372 F HN 0.456 nan 8.300 nan 0.000 0.574 373 G N 3.154 111.926 108.800 -0.047 0.000 2.184 373 G HA2 -0.307 3.331 3.960 -0.537 0.000 0.264 373 G HA3 -0.307 3.331 3.960 -0.537 0.000 0.264 373 G C 0.309 175.170 174.900 -0.065 0.000 0.975 373 G CA 0.392 45.427 45.100 -0.108 0.000 0.642 373 G HN 1.158 nan 8.290 nan 0.000 0.536 374 S N -0.724 114.963 115.700 -0.023 0.000 2.608 374 S HA 0.493 4.640 4.470 -0.537 0.000 0.261 374 S C 1.397 175.939 174.600 -0.098 0.000 1.314 374 S CA 0.578 58.756 58.200 -0.035 0.000 0.992 374 S CB 1.701 64.903 63.200 0.004 0.000 0.935 374 S HN 0.502 nan 8.310 nan 0.000 0.564 375 K N 0.736 121.092 120.400 -0.072 0.000 2.063 375 K HA -0.120 3.877 4.320 -0.537 0.000 0.208 375 K C 2.261 178.797 176.600 -0.107 0.000 1.048 375 K CA 1.372 57.608 56.287 -0.086 0.000 0.928 375 K CB -0.928 31.542 32.500 -0.050 0.000 0.713 375 K HN 0.758 nan 8.250 nan 0.000 0.442 376 A N 0.605 123.381 122.820 -0.074 0.000 1.908 376 A HA -0.248 3.749 4.320 -0.537 0.000 0.218 376 A C 2.062 179.467 177.584 -0.299 0.000 1.181 376 A CA 1.871 53.870 52.037 -0.063 0.000 0.627 376 A CB -1.057 17.991 19.000 0.081 0.000 0.818 376 A HN 0.639 nan 8.150 nan 0.000 0.445 377 H N -1.248 117.385 119.070 -0.727 0.000 2.265 377 H HA -0.179 4.055 4.556 -0.537 0.000 0.295 377 H C 2.089 177.045 175.328 -0.621 0.000 1.084 377 H CA 1.804 57.126 56.048 -1.209 0.000 1.261 377 H CB -0.079 29.133 29.762 -0.916 0.000 1.360 377 H HN 0.332 nan 8.280 nan 0.000 0.487 378 M N 0.829 120.160 119.600 -0.449 0.000 2.117 378 M HA -0.153 4.005 4.480 -0.537 0.000 0.262 378 M C 1.795 177.962 176.300 -0.222 0.000 1.065 378 M CA 1.169 56.243 55.300 -0.376 0.000 1.114 378 M CB -0.884 31.549 32.600 -0.279 0.000 1.361 378 M HN 0.337 nan 8.290 nan 0.000 0.408 379 D N -0.234 120.067 120.400 -0.166 0.000 2.123 379 D HA -0.172 4.146 4.640 -0.537 0.000 0.196 379 D C 2.122 178.385 176.300 -0.062 0.000 0.992 379 D CA 1.183 55.128 54.000 -0.092 0.000 0.833 379 D CB -0.302 40.463 40.800 -0.058 0.000 0.954 379 D HN 0.159 nan 8.370 nan 0.000 0.455 380 R N 0.445 120.901 120.500 -0.074 0.000 2.075 380 R HA -0.047 3.971 4.340 -0.537 0.000 0.232 380 R C 2.058 178.368 176.300 0.015 0.000 1.126 380 R CA 0.657 56.764 56.100 0.012 0.000 0.963 380 R CB -0.932 29.428 30.300 0.100 0.000 0.858 380 R HN 0.092 nan 8.270 nan 0.000 0.435 381 L N 0.926 122.123 121.223 -0.042 0.000 2.012 381 L HA -0.120 3.898 4.340 -0.537 0.000 0.210 381 L C 2.197 179.123 176.870 0.093 0.000 1.073 381 L CA 2.229 57.087 54.840 0.030 0.000 0.748 381 L CB -0.887 41.129 42.059 -0.072 0.000 0.891 381 L HN 0.307 nan 8.230 nan 0.000 0.431 382 E N -0.258 119.937 120.200 -0.009 0.000 2.051 382 E HA -0.276 3.751 4.350 -0.537 0.000 0.192 382 E C 2.159 178.739 176.600 -0.034 0.000 0.991 382 E CA 1.708 58.081 56.400 -0.045 0.000 0.799 382 E CB -0.249 29.412 29.700 -0.066 0.000 0.748 382 E HN 0.530 nan 8.360 nan 0.000 0.449 383 E N -0.573 119.622 120.200 -0.008 0.000 2.070 383 E HA -0.214 3.814 4.350 -0.537 0.000 0.197 383 E C 1.978 178.591 176.600 0.022 0.000 1.004 383 E CA 1.849 58.256 56.400 0.011 0.000 0.805 383 E CB -0.044 29.677 29.700 0.035 0.000 0.744 383 E HN 0.230 nan 8.360 nan 0.000 0.451 384 V N 1.696 121.630 119.914 0.033 0.000 2.379 384 V HA -0.234 3.564 4.120 -0.537 0.000 0.245 384 V C 2.417 178.520 176.094 0.015 0.000 1.044 384 V CA 1.767 64.065 62.300 -0.002 0.000 1.036 384 V CB -0.771 30.968 31.823 -0.141 0.000 0.664 384 V HN 0.430 nan 8.190 nan 0.000 0.453 385 N N 0.660 119.369 118.700 0.015 0.000 2.061 385 N HA -0.258 4.160 4.740 -0.537 0.000 0.193 385 N C 1.909 177.297 175.510 -0.203 0.000 1.030 385 N CA 1.907 54.747 53.050 -0.351 0.000 0.856 385 N CB -0.083 37.988 38.487 -0.693 0.000 1.023 385 N HN 0.491 nan 8.380 nan 0.000 0.424 386 K N 0.564 120.892 120.400 -0.119 0.000 2.103 386 K HA -0.162 3.836 4.320 -0.537 0.000 0.207 386 K C 1.992 178.575 176.600 -0.028 0.000 1.048 386 K CA 1.162 57.405 56.287 -0.073 0.000 0.930 386 K CB -0.117 32.355 32.500 -0.047 0.000 0.716 386 K HN 0.374 nan 8.250 nan 0.000 0.444 387 E N 0.960 121.165 120.200 0.008 0.000 2.072 387 E HA -0.120 3.908 4.350 -0.537 0.000 0.190 387 E C 1.978 178.620 176.600 0.070 0.000 0.982 387 E CA 0.630 57.063 56.400 0.056 0.000 0.803 387 E CB 0.077 29.842 29.700 0.110 0.000 0.755 387 E HN 0.205 nan 8.360 nan 0.000 0.453 388 I N 1.358 121.973 120.570 0.075 0.000 2.179 388 I HA -0.256 3.591 4.170 -0.537 0.000 0.242 388 I C 2.460 178.595 176.117 0.029 0.000 1.088 388 I CA 0.973 62.325 61.300 0.086 0.000 1.357 388 I CB -0.325 37.740 38.000 0.109 0.000 1.051 388 I HN 0.118 nan 8.210 nan 0.000 0.409 389 E N 0.421 120.607 120.200 -0.024 0.000 2.086 389 E HA -0.279 3.749 4.350 -0.537 0.000 0.200 389 E C 2.317 178.909 176.600 -0.013 0.000 1.012 389 E CA 2.076 58.453 56.400 -0.039 0.000 0.812 389 E CB -0.328 29.326 29.700 -0.076 0.000 0.743 389 E HN 0.443 nan 8.360 nan 0.000 0.453 390 S N -0.302 115.396 115.700 -0.004 0.000 2.371 390 S HA -0.071 4.076 4.470 -0.537 0.000 0.221 390 S C 2.024 176.634 174.600 0.016 0.000 1.036 390 S CA 1.740 59.942 58.200 0.004 0.000 0.965 390 S CB -0.059 63.144 63.200 0.004 0.000 0.845 390 S HN 0.368 nan 8.310 nan 0.000 0.475 391 T N -1.466 113.106 114.554 0.030 0.000 3.040 391 T HA 0.259 4.287 4.350 -0.537 0.000 0.250 391 T C 1.161 175.884 174.700 0.038 0.000 1.058 391 T CA 1.144 63.265 62.100 0.034 0.000 0.988 391 T CB -0.110 68.783 68.868 0.043 0.000 0.993 391 T HN 1.204 nan 8.240 nan 0.000 0.519 392 S N -1.051 114.676 115.700 0.045 0.000 2.769 392 S HA -0.227 3.921 4.470 -0.537 0.000 0.264 392 S C 0.346 174.991 174.600 0.074 0.000 1.288 392 S CA 1.620 59.850 58.200 0.051 0.000 1.378 392 S CB -2.612 60.609 63.200 0.034 0.000 1.702 392 S HN 1.058 nan 8.310 nan 0.000 0.656 393 T N -0.090 114.518 114.554 0.091 0.000 2.618 393 T HA 0.747 4.775 4.350 -0.537 0.000 0.286 393 T C -1.389 173.453 174.700 0.236 0.000 1.027 393 T CA -0.018 62.154 62.100 0.121 0.000 1.063 393 T CB 1.427 70.299 68.868 0.007 0.000 1.440 393 T HN 1.372 nan 8.240 nan 0.000 0.505 394 Y N -0.730 119.581 120.300 0.018 0.000 2.670 394 Y HA 0.789 5.018 4.550 -0.535 0.000 0.334 394 Y C -1.528 174.388 175.900 0.027 0.000 1.185 394 Y CA -1.250 56.871 58.100 0.035 0.000 1.053 394 Y CB 1.053 39.554 38.460 0.068 0.000 1.298 394 Y HN 0.345 nan 8.280 nan 0.000 0.459 395 Q N 2.378 122.211 119.800 0.056 0.000 2.316 395 Q HA 0.462 4.480 4.340 -0.537 0.000 0.264 395 Q C -0.973 175.069 176.000 0.070 0.000 0.987 395 Q CA -0.773 55.015 55.803 -0.025 0.000 0.852 395 Q CB 2.784 31.543 28.738 0.034 0.000 1.287 395 Q HN 0.796 nan 8.270 nan 0.000 0.448 396 L N 2.313 123.537 121.223 0.001 0.000 2.426 396 L HA 0.171 4.188 4.340 -0.537 0.000 0.271 396 L C 0.826 177.731 176.870 0.059 0.000 1.169 396 L CA -0.291 54.598 54.840 0.082 0.000 0.836 396 L CB 0.251 42.334 42.059 0.040 0.000 1.112 396 L HN 0.182 nan 8.230 nan 0.000 0.465 397 K N 1.824 122.258 120.400 0.055 0.000 2.319 397 K HA 0.015 4.012 4.320 -0.537 0.000 0.265 397 K C 0.499 177.087 176.600 -0.020 0.000 1.000 397 K CA -0.287 56.009 56.287 0.014 0.000 0.943 397 K CB 0.645 33.144 32.500 -0.002 0.000 0.950 397 K HN 0.466 nan 8.250 nan 0.000 0.485 398 D N 0.965 121.356 120.400 -0.016 0.000 2.133 398 D HA -0.177 4.141 4.640 -0.537 0.000 0.195 398 D C 1.697 177.979 176.300 -0.029 0.000 0.997 398 D CA 2.191 56.175 54.000 -0.027 0.000 0.840 398 D CB -0.301 40.489 40.800 -0.016 0.000 0.947 398 D HN 0.739 nan 8.370 nan 0.000 0.452 399 T N -0.987 113.548 114.554 -0.031 0.000 2.720 399 T HA -0.164 3.863 4.350 -0.537 0.000 0.268 399 T C 1.809 176.461 174.700 -0.080 0.000 1.037 399 T CA 1.286 63.376 62.100 -0.016 0.000 1.144 399 T CB -0.389 68.487 68.868 0.013 0.000 0.864 399 T HN 0.246 nan 8.240 nan 0.000 0.444 400 E N 0.764 120.826 120.200 -0.229 0.000 2.107 400 E HA 0.076 4.104 4.350 -0.537 0.000 0.191 400 E C 2.096 178.771 176.600 0.125 0.000 0.982 400 E CA 0.682 56.959 56.400 -0.204 0.000 0.809 400 E CB -0.265 29.358 29.700 -0.128 0.000 0.756 400 E HN 0.320 nan 8.360 nan 0.000 0.459 401 L N 1.099 122.326 121.223 0.008 0.000 2.017 401 L HA -0.168 3.850 4.340 -0.537 0.000 0.208 401 L C 2.034 178.883 176.870 -0.035 0.000 1.073 401 L CA 1.576 56.373 54.840 -0.073 0.000 0.745 401 L CB -0.162 41.811 42.059 -0.143 0.000 0.894 401 L HN 0.099 nan 8.230 nan 0.000 0.432 402 I N -1.737 118.843 120.570 0.015 0.000 2.179 402 I HA -0.331 3.517 4.170 -0.537 0.000 0.242 402 I C 2.393 178.609 176.117 0.164 0.000 1.088 402 I CA 1.717 63.044 61.300 0.045 0.000 1.357 402 I CB -0.535 37.489 38.000 0.040 0.000 1.051 402 I HN 0.357 nan 8.210 nan 0.000 0.409 403 Y N 1.736 122.119 120.300 0.139 0.000 2.128 403 Y HA -0.240 3.987 4.550 -0.538 0.000 0.284 403 Y C 2.386 178.483 175.900 0.328 0.000 1.154 403 Y CA 1.792 60.057 58.100 0.275 0.000 1.149 403 Y CB -0.761 37.865 38.460 0.277 0.000 0.976 403 Y HN 0.093 nan 8.280 nan 0.000 0.505 404 G N -0.204 108.813 108.800 0.362 0.000 2.421 404 G HA2 -0.256 3.382 3.960 -0.537 0.000 0.216 404 G HA3 -0.256 3.382 3.960 -0.537 0.000 0.216 404 G C 1.792 176.668 174.900 -0.040 0.000 1.171 404 G CA 0.991 46.204 45.100 0.188 0.000 0.775 404 G HN 0.625 nan 8.290 nan 0.000 0.543 405 A N 0.769 123.552 122.820 -0.061 0.000 1.898 405 A HA 0.023 4.021 4.320 -0.537 0.000 0.216 405 A C 2.298 179.905 177.584 0.038 0.000 1.181 405 A CA 1.924 53.907 52.037 -0.090 0.000 0.620 405 A CB -0.345 18.608 19.000 -0.078 0.000 0.819 405 A HN 0.369 nan 8.150 nan 0.000 0.442 406 K N -1.350 119.120 120.400 0.116 0.000 2.097 406 K HA -0.171 3.826 4.320 -0.537 0.000 0.206 406 K C 1.894 178.548 176.600 0.089 0.000 1.049 406 K CA 1.746 58.172 56.287 0.232 0.000 0.933 406 K CB -0.280 32.390 32.500 0.283 0.000 0.717 406 K HN 0.648 nan 8.250 nan 0.000 0.442 407 H N -0.323 118.656 119.070 -0.151 0.000 2.470 407 H HA 0.080 4.313 4.556 -0.538 0.000 0.289 407 H C 1.835 177.009 175.328 -0.257 0.000 1.033 407 H CA 1.036 56.884 56.048 -0.334 0.000 1.331 407 H CB 0.030 29.489 29.762 -0.506 0.000 1.414 407 H HN 0.234 nan 8.280 nan 0.000 0.545 408 A N 0.324 123.034 122.820 -0.183 0.000 1.933 408 A HA -0.195 3.802 4.320 -0.537 0.000 0.218 408 A C 2.003 179.529 177.584 -0.098 0.000 1.175 408 A CA 1.393 53.196 52.037 -0.390 0.000 0.628 408 A CB -0.844 17.530 19.000 -1.044 0.000 0.814 408 A HN 0.587 nan 8.150 nan 0.000 0.444 409 W N 0.855 122.106 121.300 -0.082 0.000 2.378 409 W HA -0.100 4.240 4.660 -0.534 0.000 0.313 409 W C 2.331 178.793 176.519 -0.096 0.000 1.197 409 W CA 1.407 58.776 57.345 0.040 0.000 1.304 409 W CB -0.812 28.681 29.460 0.054 0.000 1.148 409 W HN 0.355 nan 8.180 nan 0.000 0.494 410 R N 0.281 120.633 120.500 -0.248 0.000 2.153 410 R HA -0.237 3.781 4.340 -0.537 0.000 0.252 410 R C 1.523 177.608 176.300 -0.359 0.000 1.158 410 R CA 2.034 57.750 56.100 -0.640 0.000 0.975 410 R CB -0.581 28.901 30.300 -1.362 0.000 0.871 410 R HN 0.136 nan 8.270 nan 0.000 0.450 411 N N -0.058 118.505 118.700 -0.227 0.000 2.412 411 N HA 0.029 4.446 4.740 -0.537 0.000 0.184 411 N C -0.408 175.046 175.510 -0.093 0.000 1.101 411 N CA 0.646 53.600 53.050 -0.160 0.000 0.881 411 N CB 0.517 38.923 38.487 -0.135 0.000 0.969 411 N HN 0.170 nan 8.380 nan 0.000 0.459 412 A N 1.109 123.929 122.820 0.001 0.000 2.655 412 A HA 0.150 4.148 4.320 -0.537 0.000 0.297 412 A C 1.440 179.010 177.584 -0.024 0.000 1.461 412 A CA -0.150 51.901 52.037 0.023 0.000 1.146 412 A CB -0.298 18.787 19.000 0.140 0.000 1.108 412 A HN 0.273 nan 8.150 nan 0.000 0.550 413 S N 2.615 118.258 115.700 -0.096 0.000 2.469 413 S HA -0.162 3.985 4.470 -0.537 0.000 0.238 413 S C 1.446 175.991 174.600 -0.092 0.000 0.998 413 S CA 1.147 59.287 58.200 -0.100 0.000 0.957 413 S CB -0.219 62.888 63.200 -0.155 0.000 0.764 413 S HN 0.756 nan 8.310 nan 0.000 0.514 414 R N -0.340 120.074 120.500 -0.143 0.000 2.317 414 R HA 0.259 4.276 4.340 -0.537 0.000 0.208 414 R C 0.158 176.461 176.300 0.005 0.000 0.914 414 R CA 0.065 56.092 56.100 -0.121 0.000 1.060 414 R CB -0.098 29.925 30.300 -0.462 0.000 1.015 414 R HN 0.449 nan 8.270 nan 0.000 0.498 415 C N 0.480 119.776 119.300 -0.007 0.000 2.255 415 C HA 0.238 4.375 4.460 -0.537 0.000 0.326 415 C C 1.914 176.869 174.990 -0.058 0.000 1.258 415 C CA -0.728 58.317 59.018 0.044 0.000 1.676 415 C CB 0.577 28.422 27.740 0.176 0.000 2.314 415 C HN 0.274 nan 8.230 nan 0.000 0.509 416 V N 5.906 125.738 119.914 -0.136 0.000 3.141 416 V HA 0.138 3.936 4.120 -0.537 0.000 0.265 416 V C 1.851 177.988 176.094 0.071 0.000 1.126 416 V CA 2.357 64.493 62.300 -0.274 0.000 1.141 416 V CB -0.246 31.457 31.823 -0.200 0.000 0.743 416 V HN 1.083 nan 8.190 nan 0.000 0.492 417 G N -0.816 108.058 108.800 0.124 0.000 3.371 417 G HA2 0.037 3.674 3.960 -0.537 0.000 0.248 417 G HA3 0.037 3.674 3.960 -0.537 0.000 0.248 417 G C 1.271 176.234 174.900 0.105 0.000 1.161 417 G CA -0.331 44.860 45.100 0.151 0.000 0.796 417 G HN 0.442 nan 8.290 nan 0.000 0.539 418 R N -0.218 120.276 120.500 -0.009 0.000 2.307 418 R HA 0.208 4.226 4.340 -0.537 0.000 0.199 418 R C 1.999 177.797 176.300 -0.837 0.000 1.000 418 R CA -0.083 55.736 56.100 -0.469 0.000 1.023 418 R CB -0.117 30.004 30.300 -0.298 0.000 0.908 418 R HN 0.427 nan 8.270 nan 0.000 0.473 419 I N 1.063 121.265 120.570 -0.614 0.000 2.423 419 I HA -0.281 3.566 4.170 -0.537 0.000 0.254 419 I C 1.279 177.207 176.117 -0.314 0.000 1.151 419 I CA 1.386 62.426 61.300 -0.432 0.000 1.421 419 I CB 0.189 38.153 38.000 -0.062 0.000 1.079 419 I HN 0.203 nan 8.210 nan 0.000 0.431 420 Q N 0.458 120.036 119.800 -0.370 0.000 2.403 420 Q HA -0.092 3.925 4.340 -0.537 0.000 0.203 420 Q C 1.593 177.130 176.000 -0.770 0.000 0.932 420 Q CA 0.383 55.974 55.803 -0.353 0.000 0.945 420 Q CB -0.174 28.547 28.738 -0.028 0.000 1.045 420 Q HN 0.789 nan 8.270 nan 0.000 0.511 421 W N 1.029 121.652 121.300 -1.128 0.000 2.342 421 W HA -0.190 4.147 4.660 -0.538 0.000 0.297 421 W C 1.339 177.523 176.519 -0.559 0.000 1.213 421 W CA 1.513 58.018 57.345 -1.400 0.000 1.251 421 W CB -1.238 27.553 29.460 -1.115 0.000 1.136 421 W HN 0.159 nan 8.180 nan 0.000 0.526 422 S N 0.657 115.493 115.700 -1.441 0.000 2.522 422 S HA 0.003 4.150 4.470 -0.537 0.000 0.227 422 S C 1.433 175.736 174.600 -0.495 0.000 0.986 422 S CA 0.626 58.093 58.200 -1.223 0.000 0.929 422 S CB -0.420 61.868 63.200 -1.520 0.000 0.769 422 S HN 0.332 nan 8.310 nan 0.000 0.529 423 K N 0.606 120.815 120.400 -0.320 0.000 2.417 423 K HA 0.296 4.294 4.320 -0.537 0.000 0.196 423 K C -0.078 176.548 176.600 0.043 0.000 1.023 423 K CA -0.345 55.883 56.287 -0.099 0.000 1.122 423 K CB -0.076 32.403 32.500 -0.035 0.000 0.850 423 K HN 0.301 nan 8.250 nan 0.000 0.521 424 L N 2.141 123.432 121.223 0.114 0.000 2.499 424 L HA -0.039 3.978 4.340 -0.537 0.000 0.273 424 L C -0.048 176.812 176.870 -0.016 0.000 1.195 424 L CA 0.416 55.355 54.840 0.166 0.000 0.882 424 L CB 0.420 42.657 42.059 0.295 0.000 1.133 424 L HN 0.020 nan 8.230 nan 0.000 0.483 425 Q N 3.854 123.593 119.800 -0.102 0.000 2.294 425 Q HA 0.429 4.447 4.340 -0.537 0.000 0.257 425 Q C -1.438 174.219 176.000 -0.572 0.000 0.955 425 Q CA -0.207 55.376 55.803 -0.367 0.000 0.936 425 Q CB 1.139 29.601 28.738 -0.460 0.000 1.188 425 Q HN 0.514 nan 8.270 nan 0.000 0.420 426 V N 6.117 125.706 119.914 -0.542 0.000 2.347 426 V HA 0.419 4.217 4.120 -0.537 0.000 0.280 426 V C -0.785 174.984 176.094 -0.542 0.000 1.021 426 V CA -0.563 61.482 62.300 -0.425 0.000 0.847 426 V CB 0.460 32.150 31.823 -0.221 0.000 0.990 426 V HN 0.646 nan 8.190 nan 0.000 0.444 427 F N 2.741 122.571 119.950 -0.200 0.000 2.385 427 F HA 0.378 4.587 4.527 -0.530 0.000 0.360 427 F C 0.478 176.122 175.800 -0.259 0.000 1.122 427 F CA -1.108 56.772 58.000 -0.199 0.000 1.090 427 F CB 1.042 39.938 39.000 -0.173 0.000 1.150 427 F HN 0.432 nan 8.300 nan 0.000 0.472 428 D N 3.219 123.590 120.400 -0.048 0.000 2.352 428 D HA 0.350 4.667 4.640 -0.537 0.000 0.245 428 D C 0.191 176.328 176.300 -0.272 0.000 1.224 428 D CA 0.052 53.949 54.000 -0.171 0.000 0.879 428 D CB 1.149 41.889 40.800 -0.100 0.000 1.057 428 D HN 0.602 nan 8.370 nan 0.000 0.491 429 A N 4.616 127.084 122.820 -0.587 0.000 2.610 429 A HA 0.157 4.155 4.320 -0.537 0.000 0.286 429 A C 1.606 178.895 177.584 -0.492 0.000 1.306 429 A CA -0.389 51.057 52.037 -0.984 0.000 0.942 429 A CB -0.048 17.804 19.000 -1.912 0.000 1.112 429 A HN 0.564 nan 8.150 nan 0.000 0.527 430 R N 0.469 120.807 120.500 -0.269 0.000 2.285 430 R HA -0.088 3.930 4.340 -0.537 0.000 0.213 430 R C 0.773 177.026 176.300 -0.078 0.000 1.068 430 R CA 1.213 57.224 56.100 -0.149 0.000 1.004 430 R CB 0.005 30.266 30.300 -0.065 0.000 0.873 430 R HN 0.672 nan 8.270 nan 0.000 0.467 431 D N -0.642 119.744 120.400 -0.023 0.000 2.340 431 D HA -0.066 4.252 4.640 -0.537 0.000 0.220 431 D C 0.288 176.670 176.300 0.136 0.000 1.039 431 D CA -0.216 53.824 54.000 0.067 0.000 0.866 431 D CB -0.439 40.422 40.800 0.102 0.000 0.913 431 D HN -0.005 nan 8.370 nan 0.000 0.523 432 C N 1.399 120.775 119.300 0.127 0.000 2.653 432 C HA 0.414 4.552 4.460 -0.537 0.000 0.421 432 C C 1.876 177.050 174.990 0.307 0.000 1.334 432 C CA 0.779 59.965 59.018 0.279 0.000 1.885 432 C CB -0.167 27.791 27.740 0.363 0.000 2.645 432 C HN 0.574 nan 8.230 nan 0.000 0.601 433 T N 0.527 115.293 114.554 0.353 0.000 2.958 433 T HA 0.250 4.278 4.350 -0.537 0.000 0.256 433 T C 0.385 175.269 174.700 0.308 0.000 0.983 433 T CA 0.609 62.933 62.100 0.373 0.000 0.924 433 T CB -0.094 68.912 68.868 0.230 0.000 1.136 433 T HN 0.855 nan 8.240 nan 0.000 0.506 434 T N -1.656 113.061 114.554 0.271 0.000 2.901 434 T HA 0.813 4.840 4.350 -0.537 0.000 0.293 434 T C 1.418 176.216 174.700 0.164 0.000 1.084 434 T CA -0.241 61.967 62.100 0.180 0.000 1.008 434 T CB 1.553 70.532 68.868 0.185 0.000 1.170 434 T HN 0.081 nan 8.240 nan 0.000 0.509 435 A N 0.077 122.974 122.820 0.129 0.000 1.933 435 A HA -0.035 3.962 4.320 -0.537 0.000 0.218 435 A C 2.007 179.556 177.584 -0.059 0.000 1.175 435 A CA 1.777 53.867 52.037 0.088 0.000 0.628 435 A CB -1.459 17.673 19.000 0.219 0.000 0.814 435 A HN 1.017 nan 8.150 nan 0.000 0.444 436 H N -0.781 118.348 119.070 0.098 0.000 2.387 436 H HA -0.010 5.204 4.556 1.097 0.000 0.299 436 H C 2.367 177.691 175.328 -0.007 0.000 1.090 436 H CA 1.550 57.595 56.048 -0.006 0.000 1.332 436 H CB -0.224 29.647 29.762 0.181 0.000 1.386 436 H HN 0.486 nan 8.280 nan 0.000 0.516 437 G N 0.032 108.952 108.800 0.199 0.000 2.440 437 G HA2 -0.289 3.349 3.960 -0.537 0.000 0.218 437 G HA3 -0.289 3.349 3.960 -0.537 0.000 0.218 437 G C 1.614 176.674 174.900 0.267 0.000 1.154 437 G CA 1.056 46.284 45.100 0.213 0.000 0.767 437 G HN 0.304 nan 8.290 nan 0.000 0.552 438 M N -0.576 119.120 119.600 0.160 0.000 2.117 438 M HA 0.033 4.190 4.480 -0.537 0.000 0.262 438 M C 2.300 178.636 176.300 0.060 0.000 1.065 438 M CA 1.297 56.633 55.300 0.059 0.000 1.114 438 M CB -0.410 31.996 32.600 -0.322 0.000 1.361 438 M HN 0.315 nan 8.290 nan 0.000 0.408 439 F N 1.268 120.998 119.950 -0.368 0.000 2.095 439 F HA -0.321 3.987 4.527 -0.365 0.000 0.298 439 F C 2.168 177.872 175.800 -0.160 0.000 1.104 439 F CA 1.988 59.722 58.000 -0.443 0.000 1.232 439 F CB -0.250 38.139 39.000 -1.019 0.000 0.987 439 F HN 0.177 nan 8.300 nan 0.000 0.475 440 N N -0.314 118.228 118.700 -0.263 0.000 2.069 440 N HA -0.277 4.141 4.740 -0.537 0.000 0.191 440 N C 1.798 177.161 175.510 -0.245 0.000 1.031 440 N CA 2.172 55.031 53.050 -0.318 0.000 0.852 440 N CB -0.822 37.552 38.487 -0.188 0.000 1.018 440 N HN 0.494 nan 8.380 nan 0.000 0.423 441 Y N 0.245 120.503 120.300 -0.070 0.000 2.165 441 Y HA -0.095 4.128 4.550 -0.544 0.000 0.286 441 Y C 2.164 178.026 175.900 -0.063 0.000 1.155 441 Y CA 1.165 59.239 58.100 -0.043 0.000 1.164 441 Y CB -0.093 38.445 38.460 0.131 0.000 0.978 441 Y HN 0.130 nan 8.280 nan 0.000 0.513 442 I N -1.628 119.024 120.570 0.137 0.000 2.315 442 I HA -0.322 3.525 4.170 -0.537 0.000 0.248 442 I C 2.231 178.297 176.117 -0.085 0.000 1.117 442 I CA 0.731 62.055 61.300 0.040 0.000 1.404 442 I CB -0.428 37.599 38.000 0.045 0.000 1.071 442 I HN 0.299 nan 8.210 nan 0.000 0.419 443 C N 0.734 119.877 119.300 -0.262 0.000 2.429 443 C HA -0.122 4.016 4.460 -0.537 0.000 0.277 443 C C 2.614 177.517 174.990 -0.146 0.000 1.262 443 C CA 0.760 59.618 59.018 -0.266 0.000 1.733 443 C CB -1.399 26.061 27.740 -0.467 0.000 2.010 443 C HN 0.546 nan 8.230 nan 0.000 0.483 444 N N 0.061 118.656 118.700 -0.175 0.000 2.120 444 N HA -0.140 4.277 4.740 -0.537 0.000 0.188 444 N C 1.438 176.864 175.510 -0.140 0.000 1.024 444 N CA 1.484 54.423 53.050 -0.184 0.000 0.852 444 N CB -0.851 37.453 38.487 -0.304 0.000 1.003 444 N HN 0.759 nan 8.380 nan 0.000 0.424 445 H N 0.395 119.327 119.070 -0.229 0.000 2.290 445 H HA -0.039 4.195 4.556 -0.536 0.000 0.298 445 H C 1.862 177.232 175.328 0.071 0.000 1.087 445 H CA 1.766 57.768 56.048 -0.078 0.000 1.291 445 H CB 0.022 29.787 29.762 0.006 0.000 1.369 445 H HN -0.098 nan 8.280 nan 0.000 0.492 446 V N 1.010 121.080 119.914 0.261 0.000 2.282 446 V HA -0.298 3.499 4.120 -0.537 0.000 0.249 446 V C 2.505 178.684 176.094 0.141 0.000 1.057 446 V CA 2.368 64.773 62.300 0.176 0.000 1.032 446 V CB -0.572 31.280 31.823 0.048 0.000 0.645 446 V HN 0.445 nan 8.190 nan 0.000 0.447 447 K N -1.127 119.325 120.400 0.088 0.000 2.057 447 K HA -0.216 3.781 4.320 -0.537 0.000 0.206 447 K C 2.257 178.913 176.600 0.094 0.000 1.050 447 K CA 1.719 58.044 56.287 0.063 0.000 0.935 447 K CB -0.312 32.202 32.500 0.022 0.000 0.715 447 K HN 0.535 nan 8.250 nan 0.000 0.439 448 Y N 0.745 121.061 120.300 0.025 0.000 2.133 448 Y HA -0.172 4.054 4.550 -0.539 0.000 0.287 448 Y C 2.007 177.967 175.900 0.101 0.000 1.134 448 Y CA 1.790 59.931 58.100 0.069 0.000 1.133 448 Y CB -0.435 38.097 38.460 0.120 0.000 0.987 448 Y HN 0.141 nan 8.280 nan 0.000 0.502 449 A N -0.723 122.246 122.820 0.249 0.000 1.933 449 A HA -0.164 3.833 4.320 -0.537 0.000 0.218 449 A C 2.193 179.829 177.584 0.086 0.000 1.175 449 A CA 2.254 54.398 52.037 0.179 0.000 0.628 449 A CB -1.276 17.897 19.000 0.289 0.000 0.814 449 A HN 0.529 nan 8.150 nan 0.000 0.444 450 T N -0.444 114.161 114.554 0.086 0.000 2.770 450 T HA -0.079 3.949 4.350 -0.537 0.000 0.263 450 T C 1.085 175.789 174.700 0.007 0.000 1.039 450 T CA 1.233 63.374 62.100 0.069 0.000 1.142 450 T CB -0.366 68.545 68.868 0.072 0.000 0.868 450 T HN 0.652 nan 8.240 nan 0.000 0.435 451 N N 1.187 119.863 118.700 -0.040 0.000 2.727 451 N HA -0.233 4.185 4.740 -0.537 0.000 0.249 451 N C -0.270 175.210 175.510 -0.050 0.000 1.048 451 N CA 0.822 53.821 53.050 -0.085 0.000 0.714 451 N CB -1.540 36.849 38.487 -0.165 0.000 0.959 451 N HN 0.593 nan 8.380 nan 0.000 0.544 452 K N -2.924 117.461 120.400 -0.025 0.000 3.209 452 K HA -0.219 3.779 4.320 -0.537 0.000 0.289 452 K C 0.992 177.578 176.600 -0.025 0.000 1.191 452 K CA 1.042 57.316 56.287 -0.022 0.000 0.851 452 K CB -1.857 30.627 32.500 -0.027 0.000 1.242 452 K HN 1.046 nan 8.250 nan 0.000 0.480 453 G N 0.777 109.569 108.800 -0.013 0.000 2.218 453 G HA2 -0.300 3.337 3.960 -0.537 0.000 0.216 453 G HA3 -0.300 3.337 3.960 -0.537 0.000 0.216 453 G C -0.173 174.715 174.900 -0.021 0.000 0.994 453 G CA 0.130 45.224 45.100 -0.010 0.000 0.637 453 G HN 0.457 nan 8.290 nan 0.000 0.505 454 N N 1.434 120.108 118.700 -0.043 0.000 3.034 454 N HA 0.427 4.844 4.740 -0.537 0.000 0.265 454 N C 0.654 176.129 175.510 -0.059 0.000 1.166 454 N CA -0.479 52.527 53.050 -0.075 0.000 1.081 454 N CB -0.138 38.299 38.487 -0.083 0.000 1.378 454 N HN 0.329 nan 8.380 nan 0.000 0.520 455 L N 2.114 123.328 121.223 -0.014 0.000 2.461 455 L HA 0.220 4.238 4.340 -0.537 0.000 0.272 455 L C 0.627 177.606 176.870 0.181 0.000 1.197 455 L CA 0.223 55.133 54.840 0.117 0.000 0.836 455 L CB 0.414 42.642 42.059 0.281 0.000 1.105 455 L HN 0.352 nan 8.230 nan 0.000 0.477 456 R N 1.354 121.973 120.500 0.197 0.000 2.575 456 R HA 0.341 4.358 4.340 -0.537 0.000 0.293 456 R C -0.778 175.688 176.300 0.276 0.000 0.983 456 R CA -0.646 55.590 56.100 0.226 0.000 0.887 456 R CB 2.166 32.455 30.300 -0.018 0.000 1.184 456 R HN 0.579 nan 8.270 nan 0.000 0.445 457 S N 1.398 117.267 115.700 0.282 0.000 2.560 457 S HA 0.428 4.576 4.470 -0.537 0.000 0.284 457 S C -0.234 174.414 174.600 0.079 0.000 1.327 457 S CA -0.146 58.108 58.200 0.090 0.000 1.055 457 S CB 1.146 64.368 63.200 0.037 0.000 0.868 457 S HN 0.691 nan 8.310 nan 0.000 0.506 458 A N 2.537 125.351 122.820 -0.010 0.000 2.594 458 A HA 0.807 4.805 4.320 -0.537 0.000 0.295 458 A C -1.228 176.336 177.584 -0.033 0.000 1.071 458 A CA -0.644 51.316 52.037 -0.128 0.000 0.685 458 A CB 1.155 20.003 19.000 -0.252 0.000 1.285 458 A HN 0.790 nan 8.150 nan 0.000 0.405 459 I N 0.449 120.998 120.570 -0.034 0.000 2.686 459 I HA 0.678 4.525 4.170 -0.537 0.000 0.295 459 I C -1.013 175.203 176.117 0.164 0.000 1.114 459 I CA -0.165 61.244 61.300 0.182 0.000 1.038 459 I CB 2.444 40.516 38.000 0.120 0.000 1.238 459 I HN 0.603 nan 8.210 nan 0.000 0.420 460 T N 7.708 122.407 114.554 0.241 0.000 2.792 460 T HA 0.567 4.595 4.350 -0.537 0.000 0.280 460 T C -0.433 174.073 174.700 -0.322 0.000 0.990 460 T CA -0.235 61.858 62.100 -0.012 0.000 0.960 460 T CB 0.955 69.836 68.868 0.022 0.000 0.939 460 T HN 0.297 nan 8.240 nan 0.000 0.439 461 I N 4.239 124.519 120.570 -0.483 0.000 2.359 461 I HA 0.394 4.242 4.170 -0.537 0.000 0.284 461 I C -0.462 175.310 176.117 -0.575 0.000 1.018 461 I CA -0.660 60.376 61.300 -0.440 0.000 1.173 461 I CB 0.613 38.337 38.000 -0.460 0.000 1.326 461 I HN 0.472 nan 8.210 nan 0.000 0.462 462 F N 6.680 126.545 119.950 -0.142 0.000 2.368 462 F HA 0.416 4.625 4.527 -0.529 0.000 0.308 462 F C -1.851 173.809 175.800 -0.234 0.000 1.198 462 F CA -2.208 55.619 58.000 -0.287 0.000 1.130 462 F CB -0.279 38.566 39.000 -0.258 0.000 1.300 462 F HN 0.212 nan 8.300 nan 0.000 0.537 463 P HA 0.026 nan 4.420 nan 0.000 0.269 463 P C -1.020 176.228 177.300 -0.088 0.000 1.209 463 P CA -0.286 62.655 63.100 -0.265 0.000 0.776 463 P CB 0.280 31.671 31.700 -0.515 0.000 0.876 464 Q N 2.591 122.282 119.800 -0.181 0.000 2.492 464 Q HA 0.140 4.158 4.340 -0.537 0.000 0.238 464 Q C 0.141 176.016 176.000 -0.209 0.000 1.045 464 Q CA -0.529 54.952 55.803 -0.537 0.000 0.934 464 Q CB 0.678 28.803 28.738 -1.021 0.000 1.276 464 Q HN 0.318 nan 8.270 nan 0.000 0.521 465 R N 0.426 120.805 120.500 -0.202 0.000 2.623 465 R HA 0.014 4.032 4.340 -0.537 0.000 0.271 465 R C 0.205 176.469 176.300 -0.061 0.000 1.043 465 R CA 0.991 57.057 56.100 -0.057 0.000 1.083 465 R CB 0.543 30.805 30.300 -0.063 0.000 0.974 465 R HN 0.960 nan 8.270 nan 0.000 0.436 466 T N -0.437 114.130 114.554 0.021 0.000 3.422 466 T HA 0.013 4.041 4.350 -0.537 0.000 0.192 466 T C 0.855 175.580 174.700 0.041 0.000 0.857 466 T CA 0.254 62.366 62.100 0.020 0.000 1.400 466 T CB -0.362 68.527 68.868 0.035 0.000 1.864 466 T HN 0.712 nan 8.240 nan 0.000 0.415 467 D N 0.752 121.211 120.400 0.097 0.000 2.339 467 D HA 0.307 4.625 4.640 -0.537 0.000 0.217 467 D C 1.593 177.933 176.300 0.066 0.000 1.050 467 D CA 0.594 54.647 54.000 0.087 0.000 0.856 467 D CB -0.509 40.364 40.800 0.122 0.000 0.922 467 D HN 0.957 nan 8.370 nan 0.000 0.518 468 G N 0.570 109.410 108.800 0.066 0.000 2.179 468 G HA2 -0.371 3.266 3.960 -0.537 0.000 0.260 468 G HA3 -0.371 3.266 3.960 -0.537 0.000 0.260 468 G C 0.938 175.837 174.900 -0.001 0.000 0.977 468 G CA 0.407 45.524 45.100 0.028 0.000 0.641 468 G HN 0.451 nan 8.290 nan 0.000 0.533 469 K N -0.405 119.978 120.400 -0.027 0.000 2.414 469 K HA 0.359 4.357 4.320 -0.537 0.000 0.204 469 K C 0.494 176.836 176.600 -0.429 0.000 1.026 469 K CA 0.001 56.173 56.287 -0.193 0.000 1.108 469 K CB 0.340 32.702 32.500 -0.229 0.000 0.855 469 K HN 0.555 nan 8.250 nan 0.000 0.517 470 H N -0.376 118.700 119.070 0.009 0.000 2.651 470 H HA 0.177 4.409 4.556 -0.540 0.000 0.241 470 H C -1.085 174.243 175.328 -0.000 0.000 1.225 470 H CA -0.799 55.243 56.048 -0.010 0.000 0.942 470 H CB 0.313 30.085 29.762 0.016 0.000 1.996 470 H HN -0.008 nan 8.280 nan 0.000 0.600 471 D N 0.657 121.099 120.400 0.071 0.000 2.424 471 D HA 0.012 4.330 4.640 -0.537 0.000 0.244 471 D C -0.031 176.309 176.300 0.067 0.000 1.134 471 D CA 0.323 54.392 54.000 0.115 0.000 0.881 471 D CB 0.483 41.325 40.800 0.070 0.000 1.191 471 D HN 0.127 nan 8.370 nan 0.000 0.445 472 F N 2.521 122.504 119.950 0.055 0.000 2.410 472 F HA 0.363 4.563 4.527 -0.544 0.000 0.348 472 F C 1.076 176.899 175.800 0.039 0.000 1.106 472 F CA -0.131 57.886 58.000 0.028 0.000 1.163 472 F CB 0.677 39.695 39.000 0.030 0.000 1.129 472 F HN -0.136 nan 8.300 nan 0.000 0.516 473 R N 1.728 122.331 120.500 0.172 0.000 2.651 473 R HA 0.485 4.503 4.340 -0.537 0.000 0.278 473 R C -1.666 174.757 176.300 0.204 0.000 1.010 473 R CA -0.964 55.241 56.100 0.175 0.000 0.896 473 R CB 2.003 32.400 30.300 0.161 0.000 1.211 473 R HN 0.361 nan 8.270 nan 0.000 0.456 474 V N 3.219 123.230 119.914 0.161 0.000 2.385 474 V HA 0.134 3.931 4.120 -0.537 0.000 0.269 474 V C 0.475 176.725 176.094 0.260 0.000 1.043 474 V CA -0.358 62.043 62.300 0.169 0.000 0.906 474 V CB 1.079 32.941 31.823 0.065 0.000 0.995 474 V HN 0.727 nan 8.190 nan 0.000 0.467 475 W N 2.326 123.654 121.300 0.046 0.000 2.467 475 W HA 0.027 4.379 4.660 -0.512 0.000 0.275 475 W C 1.075 177.569 176.519 -0.042 0.000 1.239 475 W CA -0.353 57.090 57.345 0.164 0.000 1.266 475 W CB -0.689 29.029 29.460 0.429 0.000 1.112 475 W HN 0.539 nan 8.180 nan 0.000 0.576 476 N N -0.063 118.585 118.700 -0.086 0.000 2.441 476 N HA -0.020 4.398 4.740 -0.537 0.000 0.251 476 N C 1.058 176.353 175.510 -0.358 0.000 1.242 476 N CA 0.741 53.412 53.050 -0.631 0.000 0.898 476 N CB 0.540 38.813 38.487 -0.357 0.000 1.100 476 N HN -0.236 nan 8.380 nan 0.000 0.443 477 S N 0.341 115.813 115.700 -0.380 0.000 2.395 477 S HA -0.023 4.124 4.470 -0.537 0.000 0.225 477 S C 0.310 174.800 174.600 -0.183 0.000 1.027 477 S CA 0.859 58.943 58.200 -0.193 0.000 0.965 477 S CB 0.041 63.179 63.200 -0.104 0.000 0.812 477 S HN 0.582 nan 8.310 nan 0.000 0.482 478 Q N -0.637 119.039 119.800 -0.207 0.000 2.423 478 Q HA 0.459 4.476 4.340 -0.537 0.000 0.278 478 Q C 0.327 176.180 176.000 -0.245 0.000 1.097 478 Q CA -0.434 55.242 55.803 -0.212 0.000 0.809 478 Q CB 1.854 30.505 28.738 -0.144 0.000 1.391 478 Q HN 0.079 nan 8.270 nan 0.000 0.428 479 L N 0.609 121.685 121.223 -0.246 0.000 2.046 479 L HA -0.030 3.987 4.340 -0.537 0.000 0.208 479 L C 0.553 177.267 176.870 -0.259 0.000 1.077 479 L CA 1.353 56.065 54.840 -0.214 0.000 0.747 479 L CB -0.047 41.886 42.059 -0.209 0.000 0.896 479 L HN 0.503 nan 8.230 nan 0.000 0.432 480 I N -0.386 119.943 120.570 -0.403 0.000 2.362 480 I HA 0.370 4.217 4.170 -0.537 0.000 0.289 480 I C -0.102 175.399 176.117 -1.027 0.000 0.994 480 I CA -0.261 60.637 61.300 -0.670 0.000 1.158 480 I CB 1.643 39.195 38.000 -0.746 0.000 1.315 480 I HN 0.072 nan 8.210 nan 0.000 0.451 481 R N 4.092 124.121 120.500 -0.785 0.000 2.712 481 R HA 0.466 4.484 4.340 -0.537 0.000 0.272 481 R C -1.793 174.276 176.300 -0.385 0.000 1.032 481 R CA -0.904 54.830 56.100 -0.611 0.000 0.874 481 R CB 2.267 32.433 30.300 -0.224 0.000 1.256 481 R HN 0.415 nan 8.270 nan 0.000 0.468 482 Y N 0.473 120.799 120.300 0.043 0.000 2.334 482 Y HA 0.498 4.725 4.550 -0.538 0.000 0.328 482 Y C 0.808 176.773 175.900 0.107 0.000 1.130 482 Y CA -0.812 57.369 58.100 0.135 0.000 1.163 482 Y CB 1.691 40.324 38.460 0.289 0.000 1.207 482 Y HN 0.624 nan 8.280 nan 0.000 0.471 483 A N 1.796 124.777 122.820 0.268 0.000 2.448 483 A HA 0.551 4.549 4.320 -0.537 0.000 0.239 483 A C 0.440 177.921 177.584 -0.173 0.000 1.080 483 A CA 0.368 52.400 52.037 -0.008 0.000 0.779 483 A CB -0.213 18.784 19.000 -0.005 0.000 1.026 483 A HN 0.892 nan 8.150 nan 0.000 0.499 484 G N -0.471 108.094 108.800 -0.391 0.000 2.617 484 G HA2 0.587 4.224 3.960 -0.537 0.000 0.306 484 G HA3 0.587 4.224 3.960 -0.537 0.000 0.306 484 G C -1.484 173.148 174.900 -0.447 0.000 1.360 484 G CA -0.307 44.612 45.100 -0.302 0.000 0.983 484 G HN 0.555 nan 8.290 nan 0.000 0.496 485 Y N 1.021 121.337 120.300 0.027 0.000 2.346 485 Y HA 0.395 4.621 4.550 -0.540 0.000 0.332 485 Y C 0.549 176.447 175.900 -0.003 0.000 0.985 485 Y CA -1.040 57.071 58.100 0.017 0.000 1.112 485 Y CB 2.270 40.737 38.460 0.011 0.000 1.170 485 Y HN 0.276 nan 8.280 nan 0.000 0.447 486 K N 3.801 124.280 120.400 0.132 0.000 2.416 486 K HA 0.152 4.150 4.320 -0.537 0.000 0.283 486 K C -0.495 176.147 176.600 0.069 0.000 1.037 486 K CA -0.031 56.300 56.287 0.074 0.000 0.995 486 K CB 0.615 33.143 32.500 0.046 0.000 0.938 486 K HN 0.685 nan 8.250 nan 0.000 0.475 487 Q N 2.936 122.762 119.800 0.042 0.000 2.257 487 Q HA 0.176 4.194 4.340 -0.537 0.000 0.262 487 Q C -1.597 174.407 176.000 0.007 0.000 0.997 487 Q CA -2.144 53.671 55.803 0.019 0.000 0.873 487 Q CB 1.237 29.982 28.738 0.011 0.000 1.312 487 Q HN 0.330 nan 8.270 nan 0.000 0.450 488 P HA -0.236 nan 4.420 nan 0.000 0.217 488 P C 0.502 177.798 177.300 -0.006 0.000 1.148 488 P CA 1.424 64.520 63.100 -0.007 0.000 0.834 488 P CB 0.289 31.980 31.700 -0.015 0.000 0.783 489 D N -1.167 119.229 120.400 -0.006 0.000 2.133 489 D HA -0.135 4.183 4.640 -0.537 0.000 0.195 489 D C 1.652 177.952 176.300 -0.001 0.000 0.997 489 D CA 2.412 56.409 54.000 -0.005 0.000 0.840 489 D CB -0.597 40.199 40.800 -0.006 0.000 0.947 489 D HN 0.244 nan 8.370 nan 0.000 0.452 490 G N -1.370 107.432 108.800 0.003 0.000 2.238 490 G HA2 -0.241 3.397 3.960 -0.537 0.000 0.217 490 G HA3 -0.241 3.397 3.960 -0.537 0.000 0.217 490 G C 0.454 175.359 174.900 0.009 0.000 0.996 490 G CA 0.523 45.627 45.100 0.006 0.000 0.632 490 G HN 0.686 nan 8.290 nan 0.000 0.503 491 S N -0.043 115.661 115.700 0.007 0.000 2.655 491 S HA 0.716 4.864 4.470 -0.537 0.000 0.265 491 S C 0.019 174.625 174.600 0.010 0.000 1.240 491 S CA 0.468 58.671 58.200 0.006 0.000 0.986 491 S CB 1.793 64.993 63.200 0.001 0.000 0.985 491 S HN 0.570 nan 8.310 nan 0.000 0.562 492 T N 1.594 116.148 114.554 0.001 0.000 2.824 492 T HA 0.520 4.548 4.350 -0.537 0.000 0.280 492 T C -0.693 174.000 174.700 -0.011 0.000 0.995 492 T CA -0.510 61.591 62.100 0.001 0.000 1.009 492 T CB 0.997 69.852 68.868 -0.021 0.000 0.955 492 T HN 0.559 nan 8.240 nan 0.000 0.452 493 L N 3.443 124.691 121.223 0.041 0.000 2.309 493 L HA 0.736 4.754 4.340 -0.537 0.000 0.282 493 L C 0.695 177.594 176.870 0.048 0.000 1.036 493 L CA 1.050 55.919 54.840 0.049 0.000 0.806 493 L CB 0.114 42.237 42.059 0.107 0.000 1.220 493 L HN 0.965 nan 8.230 nan 0.000 0.429 494 G N 3.834 112.586 108.800 -0.080 0.000 2.512 494 G HA2 -0.241 3.397 3.960 -0.537 0.000 0.240 494 G HA3 -0.241 3.397 3.960 -0.537 0.000 0.240 494 G C -0.728 173.891 174.900 -0.467 0.000 1.246 494 G CA 0.036 45.049 45.100 -0.145 0.000 0.919 494 G HN 0.871 nan 8.290 nan 0.000 0.577 495 D N 1.502 121.768 120.400 -0.224 0.000 2.347 495 D HA 0.535 4.853 4.640 -0.537 0.000 0.235 495 D C -0.956 175.290 176.300 -0.089 0.000 1.149 495 D CA -1.951 51.927 54.000 -0.203 0.000 0.850 495 D CB 1.361 42.343 40.800 0.303 0.000 1.061 495 D HN -0.003 nan 8.370 nan 0.000 0.487 496 P HA -0.056 nan 4.420 nan 0.000 0.222 496 P C 0.933 178.266 177.300 0.054 0.000 1.147 496 P CA 0.748 63.836 63.100 -0.020 0.000 0.790 496 P CB 0.246 31.942 31.700 -0.007 0.000 0.780 497 A N -0.116 122.763 122.820 0.098 0.000 2.019 497 A HA -0.154 3.843 4.320 -0.537 0.000 0.219 497 A C 1.687 179.349 177.584 0.130 0.000 1.164 497 A CA 1.476 53.598 52.037 0.142 0.000 0.644 497 A CB -0.925 18.184 19.000 0.181 0.000 0.805 497 A HN 0.169 nan 8.150 nan 0.000 0.449 498 N N -0.422 118.343 118.700 0.109 0.000 2.238 498 N HA 0.144 4.562 4.740 -0.537 0.000 0.222 498 N C 1.111 176.654 175.510 0.054 0.000 1.133 498 N CA 0.214 53.333 53.050 0.115 0.000 0.854 498 N CB 0.646 39.215 38.487 0.136 0.000 1.041 498 N HN 0.212 nan 8.380 nan 0.000 0.510 499 V N 1.090 121.016 119.914 0.020 0.000 2.255 499 V HA -0.273 3.525 4.120 -0.537 0.000 0.247 499 V C 2.616 178.687 176.094 -0.040 0.000 1.051 499 V CA 1.848 64.132 62.300 -0.026 0.000 1.018 499 V CB -0.375 31.444 31.823 -0.006 0.000 0.641 499 V HN 0.367 nan 8.190 nan 0.000 0.445 500 Q N -1.044 118.740 119.800 -0.027 0.000 2.050 500 Q HA -0.238 3.780 4.340 -0.537 0.000 0.202 500 Q C 2.183 178.040 176.000 -0.239 0.000 0.980 500 Q CA 2.177 57.907 55.803 -0.122 0.000 0.840 500 Q CB -0.220 28.454 28.738 -0.106 0.000 0.898 500 Q HN 0.618 nan 8.270 nan 0.000 0.424 501 F N 1.021 120.780 119.950 -0.319 0.000 2.134 501 F HA -0.200 4.000 4.527 -0.545 0.000 0.299 501 F C 2.113 177.795 175.800 -0.197 0.000 1.097 501 F CA 1.972 59.766 58.000 -0.344 0.000 1.264 501 F CB -0.586 38.323 39.000 -0.151 0.000 1.001 501 F HN 0.029 nan 8.300 nan 0.000 0.479 502 T N 0.178 114.614 114.554 -0.197 0.000 2.699 502 T HA -0.254 3.774 4.350 -0.537 0.000 0.268 502 T C 1.742 176.355 174.700 -0.145 0.000 1.036 502 T CA 1.972 63.953 62.100 -0.199 0.000 1.147 502 T CB -0.425 68.349 68.868 -0.156 0.000 0.862 502 T HN 0.428 nan 8.240 nan 0.000 0.446 503 E N 0.375 120.490 120.200 -0.141 0.000 2.110 503 E HA -0.051 3.976 4.350 -0.537 0.000 0.193 503 E C 2.204 178.718 176.600 -0.143 0.000 0.988 503 E CA 0.855 57.198 56.400 -0.095 0.000 0.804 503 E CB -0.290 29.356 29.700 -0.090 0.000 0.745 503 E HN 0.489 nan 8.360 nan 0.000 0.458 504 I N 0.701 121.117 120.570 -0.256 0.000 2.179 504 I HA -0.327 3.521 4.170 -0.537 0.000 0.242 504 I C 2.460 178.442 176.117 -0.226 0.000 1.088 504 I CA 0.724 61.886 61.300 -0.229 0.000 1.357 504 I CB -0.276 37.570 38.000 -0.257 0.000 1.051 504 I HN 0.241 nan 8.210 nan 0.000 0.409 505 C N 0.758 119.831 119.300 -0.378 0.000 2.413 505 C HA -0.178 3.960 4.460 -0.537 0.000 0.276 505 C C 2.728 177.720 174.990 0.004 0.000 1.236 505 C CA 0.733 59.585 59.018 -0.276 0.000 1.735 505 C CB -0.910 26.558 27.740 -0.453 0.000 2.031 505 C HN 0.433 nan 8.230 nan 0.000 0.474 506 I N 0.197 120.811 120.570 0.074 0.000 2.179 506 I HA -0.292 3.556 4.170 -0.537 0.000 0.242 506 I C 2.736 178.855 176.117 0.003 0.000 1.088 506 I CA 1.648 63.005 61.300 0.095 0.000 1.357 506 I CB -0.644 37.409 38.000 0.089 0.000 1.051 506 I HN 0.417 nan 8.210 nan 0.000 0.409 507 Q N 0.158 119.930 119.800 -0.046 0.000 2.152 507 Q HA -0.257 3.760 4.340 -0.537 0.000 0.206 507 Q C 2.036 177.982 176.000 -0.090 0.000 0.985 507 Q CA 1.443 57.197 55.803 -0.082 0.000 0.863 507 Q CB 0.072 28.744 28.738 -0.111 0.000 0.904 507 Q HN 0.429 nan 8.270 nan 0.000 0.422 508 Q N -1.863 117.890 119.800 -0.077 0.000 2.451 508 Q HA 0.076 4.094 4.340 -0.537 0.000 0.206 508 Q C 0.948 176.918 176.000 -0.051 0.000 0.947 508 Q CA 1.001 56.760 55.803 -0.074 0.000 0.937 508 Q CB 1.259 29.949 28.738 -0.081 0.000 1.025 508 Q HN 0.549 nan 8.270 nan 0.000 0.511 509 G N -0.306 108.485 108.800 -0.015 0.000 2.205 509 G HA2 -0.197 3.441 3.960 -0.537 0.000 0.180 509 G HA3 -0.197 3.441 3.960 -0.537 0.000 0.180 509 G C -0.501 174.435 174.900 0.061 0.000 1.004 509 G CA -0.314 44.785 45.100 -0.002 0.000 0.670 509 G HN 0.267 nan 8.290 nan 0.000 0.496 510 W N 3.418 124.655 121.300 -0.104 0.000 2.347 510 W HA 0.514 4.848 4.660 -0.544 0.000 0.333 510 W C 0.526 177.017 176.519 -0.047 0.000 1.383 510 W CA -0.252 57.044 57.345 -0.081 0.000 1.283 510 W CB 0.461 29.871 29.460 -0.084 0.000 1.253 510 W HN 0.095 nan 8.180 nan 0.000 0.563 511 K N 6.413 126.575 120.400 -0.397 0.000 2.228 511 K HA 0.380 4.378 4.320 -0.537 0.000 0.284 511 K C 0.222 176.191 176.600 -1.051 0.000 1.088 511 K CA -0.270 55.706 56.287 -0.518 0.000 0.941 511 K CB -0.009 32.303 32.500 -0.312 0.000 1.158 511 K HN 0.477 nan 8.250 nan 0.000 0.438 512 A N 4.504 126.723 122.820 -1.001 0.000 2.409 512 A HA 0.214 4.212 4.320 -0.537 0.000 0.262 512 A C -1.502 175.699 177.584 -0.639 0.000 1.113 512 A CA -1.213 50.097 52.037 -1.211 0.000 0.790 512 A CB 0.190 18.893 19.000 -0.495 0.000 1.046 512 A HN 0.484 nan 8.150 nan 0.000 0.496 513 P HA -0.049 nan 4.420 nan 0.000 0.221 513 P C -0.132 177.000 177.300 -0.280 0.000 1.150 513 P CA 0.363 63.318 63.100 -0.241 0.000 0.800 513 P CB 0.036 31.699 31.700 -0.062 0.000 0.787 514 R N -1.258 118.969 120.500 -0.453 0.000 3.201 514 R HA -0.082 3.936 4.340 -0.537 0.000 0.254 514 R C 0.535 176.624 176.300 -0.353 0.000 0.978 514 R CA 0.287 55.876 56.100 -0.852 0.000 0.661 514 R CB -2.476 27.378 30.300 -0.744 0.000 1.170 514 R HN 0.365 nan 8.270 nan 0.000 0.430 515 G N -0.652 108.115 108.800 -0.055 0.000 3.013 515 G HA2 0.455 4.093 3.960 -0.537 0.000 0.278 515 G HA3 0.455 4.093 3.960 -0.537 0.000 0.278 515 G C 0.105 175.085 174.900 0.133 0.000 1.353 515 G CA -0.636 44.492 45.100 0.047 0.000 1.043 515 G HN 0.193 nan 8.290 nan 0.000 0.523 516 R N -1.520 118.987 120.500 0.012 0.000 2.200 516 R HA 0.222 4.240 4.340 -0.537 0.000 0.208 516 R C -0.142 175.846 176.300 -0.520 0.000 1.033 516 R CA 0.648 56.613 56.100 -0.226 0.000 1.000 516 R CB -0.043 30.044 30.300 -0.354 0.000 0.906 516 R HN 0.357 nan 8.270 nan 0.000 0.462 517 F N 1.057 120.999 119.950 -0.014 0.000 2.566 517 F HA 0.270 4.474 4.527 -0.540 0.000 0.347 517 F C -1.128 174.633 175.800 -0.065 0.000 1.515 517 F CA -1.127 56.601 58.000 -0.455 0.000 1.103 517 F CB 0.959 39.538 39.000 -0.702 0.000 1.385 517 F HN -0.211 nan 8.300 nan 0.000 0.560 518 D N 1.800 122.417 120.400 0.363 0.000 2.316 518 D HA 0.174 4.492 4.640 -0.537 0.000 0.245 518 D C 0.210 176.845 176.300 0.559 0.000 1.171 518 D CA 0.082 54.368 54.000 0.477 0.000 0.856 518 D CB 2.235 43.381 40.800 0.576 0.000 1.090 518 D HN -0.034 nan 8.370 nan 0.000 0.476 519 V N 3.914 124.112 119.914 0.474 0.000 2.493 519 V HA -0.046 3.752 4.120 -0.537 0.000 0.292 519 V C 1.022 177.194 176.094 0.129 0.000 1.016 519 V CA -0.181 62.273 62.300 0.256 0.000 1.097 519 V CB 0.070 31.986 31.823 0.154 0.000 0.947 519 V HN 0.360 nan 8.190 nan 0.000 0.479 520 L N 8.866 130.067 121.223 -0.036 0.000 2.461 520 L HA 0.238 4.256 4.340 -0.537 0.000 0.272 520 L C -1.606 175.088 176.870 -0.294 0.000 1.197 520 L CA -1.161 53.506 54.840 -0.288 0.000 0.836 520 L CB 0.415 42.404 42.059 -0.116 0.000 1.105 520 L HN 0.487 nan 8.230 nan 0.000 0.477 521 P HA 0.154 nan 4.420 nan 0.000 0.274 521 P C -0.913 176.315 177.300 -0.121 0.000 1.237 521 P CA -0.423 62.471 63.100 -0.343 0.000 0.793 521 P CB 0.756 32.091 31.700 -0.608 0.000 0.977 522 L N 1.384 122.612 121.223 0.008 0.000 2.371 522 L HA 0.357 4.375 4.340 -0.537 0.000 0.272 522 L C 0.638 177.579 176.870 0.118 0.000 1.124 522 L CA -0.503 54.406 54.840 0.114 0.000 0.816 522 L CB 0.349 42.512 42.059 0.174 0.000 1.129 522 L HN 0.251 nan 8.230 nan 0.000 0.448 523 L N 5.117 126.454 121.223 0.189 0.000 2.316 523 L HA 0.519 4.537 4.340 -0.537 0.000 0.280 523 L C -1.013 175.863 176.870 0.010 0.000 1.006 523 L CA -0.403 54.469 54.840 0.052 0.000 0.836 523 L CB 1.167 43.297 42.059 0.118 0.000 1.221 523 L HN 0.527 nan 8.230 nan 0.000 0.418 524 L N 4.661 125.861 121.223 -0.039 0.000 2.341 524 L HA 0.509 4.526 4.340 -0.537 0.000 0.278 524 L C -0.457 176.318 176.870 -0.158 0.000 1.005 524 L CA -0.478 54.344 54.840 -0.029 0.000 0.818 524 L CB 2.030 44.116 42.059 0.046 0.000 1.259 524 L HN 0.560 nan 8.230 nan 0.000 0.418 525 Q N 3.031 122.742 119.800 -0.148 0.000 2.341 525 Q HA 0.719 4.737 4.340 -0.537 0.000 0.268 525 Q C -1.472 174.379 176.000 -0.249 0.000 1.013 525 Q CA -0.614 55.064 55.803 -0.209 0.000 0.798 525 Q CB 2.166 30.836 28.738 -0.115 0.000 1.253 525 Q HN 0.771 nan 8.270 nan 0.000 0.457 526 A N 4.288 126.895 122.820 -0.356 0.000 2.304 526 A HA 0.379 4.376 4.320 -0.537 0.000 0.323 526 A C 0.222 177.340 177.584 -0.777 0.000 1.195 526 A CA -0.288 51.292 52.037 -0.761 0.000 0.826 526 A CB 0.571 19.355 19.000 -0.360 0.000 1.184 526 A HN 1.137 nan 8.150 nan 0.000 0.496 527 N N 1.159 119.077 118.700 -1.303 0.000 2.747 527 N HA -0.240 4.177 4.740 -0.537 0.000 0.249 527 N C 0.979 176.396 175.510 -0.154 0.000 1.107 527 N CA 1.287 54.017 53.050 -0.533 0.000 0.707 527 N CB -0.754 37.588 38.487 -0.242 0.000 1.054 527 N HN 2.236 nan 8.380 nan 0.000 0.555 528 G N -1.172 107.509 108.800 -0.198 0.000 2.184 528 G HA2 -0.325 3.312 3.960 -0.537 0.000 0.264 528 G HA3 -0.325 3.312 3.960 -0.537 0.000 0.264 528 G C 0.181 175.062 174.900 -0.031 0.000 0.975 528 G CA 0.512 45.557 45.100 -0.093 0.000 0.642 528 G HN 0.571 nan 8.290 nan 0.000 0.536 529 N N 1.323 119.967 118.700 -0.093 0.000 2.371 529 N HA 0.252 4.669 4.740 -0.537 0.000 0.243 529 N C -0.023 175.427 175.510 -0.099 0.000 1.287 529 N CA -0.075 52.941 53.050 -0.057 0.000 0.911 529 N CB 0.262 38.706 38.487 -0.072 0.000 1.142 529 N HN 0.197 nan 8.380 nan 0.000 0.451 530 D N 1.361 121.727 120.400 -0.057 0.000 2.455 530 D HA 0.098 4.415 4.640 -0.537 0.000 0.241 530 D C -1.822 174.259 176.300 -0.364 0.000 1.138 530 D CA -0.464 53.419 54.000 -0.195 0.000 0.877 530 D CB 0.126 40.944 40.800 0.029 0.000 1.187 530 D HN 0.282 nan 8.370 nan 0.000 0.451 531 P HA 0.146 nan 4.420 nan 0.000 0.272 531 P C -0.609 176.437 177.300 -0.423 0.000 1.230 531 P CA -0.218 62.468 63.100 -0.691 0.000 0.788 531 P CB 1.159 31.977 31.700 -1.470 0.000 0.949 532 E N 0.500 120.514 120.200 -0.311 0.000 2.277 532 E HA 0.470 4.497 4.350 -0.537 0.000 0.266 532 E C -0.656 175.655 176.600 -0.482 0.000 0.901 532 E CA -0.992 55.196 56.400 -0.354 0.000 0.782 532 E CB 1.677 31.168 29.700 -0.348 0.000 1.228 532 E HN 0.344 nan 8.360 nan 0.000 0.424 533 L N 2.681 123.528 121.223 -0.628 0.000 2.312 533 L HA 0.458 4.476 4.340 -0.537 0.000 0.281 533 L C -1.027 175.268 176.870 -0.959 0.000 1.070 533 L CA -0.173 54.336 54.840 -0.552 0.000 0.805 533 L CB 0.283 42.137 42.059 -0.341 0.000 1.174 533 L HN 0.426 nan 8.230 nan 0.000 0.434 534 F N 0.937 120.682 119.950 -0.342 0.000 2.581 534 F HA 0.341 3.784 4.527 -1.807 0.000 0.311 534 F C -0.116 175.464 175.800 -0.366 0.000 1.113 534 F CA -0.691 56.973 58.000 -0.560 0.000 0.935 534 F CB 1.783 40.145 39.000 -1.062 0.000 1.232 534 F HN 0.342 nan 8.300 nan 0.000 0.445 535 Q N 3.563 123.291 119.800 -0.119 0.000 2.274 535 Q HA 0.523 4.541 4.340 -0.537 0.000 0.256 535 Q C -0.710 175.432 176.000 0.237 0.000 0.927 535 Q CA -0.553 55.286 55.803 0.061 0.000 0.939 535 Q CB 1.002 29.806 28.738 0.111 0.000 1.201 535 Q HN 0.703 nan 8.270 nan 0.000 0.426 536 I N 6.849 127.588 120.570 0.283 0.000 2.668 536 I HA 0.050 3.898 4.170 -0.537 0.000 0.285 536 I C -1.899 174.361 176.117 0.239 0.000 1.168 536 I CA -1.734 59.761 61.300 0.326 0.000 1.424 536 I CB 0.386 38.481 38.000 0.158 0.000 1.377 536 I HN 0.524 nan 8.210 nan 0.000 0.560 537 P HA -0.039 nan 4.420 nan 0.000 0.258 537 P C -2.002 175.368 177.300 0.116 0.000 1.172 537 P CA -0.639 62.557 63.100 0.160 0.000 0.762 537 P CB 0.030 31.797 31.700 0.112 0.000 0.764 538 P HA -0.206 nan 4.420 nan 0.000 0.218 538 P C 1.346 178.693 177.300 0.078 0.000 1.148 538 P CA 1.342 64.503 63.100 0.101 0.000 0.822 538 P CB -0.195 31.567 31.700 0.104 0.000 0.784 539 E N 0.065 120.306 120.200 0.068 0.000 2.409 539 E HA -0.117 3.910 4.350 -0.537 0.000 0.198 539 E C 1.464 178.090 176.600 0.043 0.000 1.024 539 E CA 0.883 57.313 56.400 0.051 0.000 0.861 539 E CB -0.946 28.780 29.700 0.044 0.000 0.788 539 E HN 0.328 nan 8.360 nan 0.000 0.521 540 L N 0.931 122.182 121.223 0.046 0.000 2.585 540 L HA 0.152 4.169 4.340 -0.537 0.000 0.226 540 L C 0.403 177.298 176.870 0.041 0.000 1.113 540 L CA -0.126 54.736 54.840 0.035 0.000 0.876 540 L CB 0.745 42.816 42.059 0.021 0.000 1.072 540 L HN -0.116 nan 8.230 nan 0.000 0.468 541 V N 2.143 122.087 119.914 0.050 0.000 2.304 541 V HA 0.137 3.934 4.120 -0.537 0.000 0.262 541 V C 0.058 176.191 176.094 0.066 0.000 1.061 541 V CA -0.532 61.799 62.300 0.052 0.000 0.872 541 V CB 1.175 33.028 31.823 0.050 0.000 1.077 541 V HN 0.058 nan 8.190 nan 0.000 0.480 542 L N 5.717 126.981 121.223 0.069 0.000 2.360 542 L HA 0.435 4.453 4.340 -0.537 0.000 0.276 542 L C 0.134 177.051 176.870 0.079 0.000 1.121 542 L CA 0.800 55.674 54.840 0.056 0.000 0.845 542 L CB 0.288 42.373 42.059 0.043 0.000 1.143 542 L HN 0.661 nan 8.230 nan 0.000 0.452 543 E N 3.309 123.535 120.200 0.043 0.000 2.336 543 E HA 0.634 4.662 4.350 -0.537 0.000 0.267 543 E C -1.482 175.078 176.600 -0.067 0.000 0.906 543 E CA -1.028 55.400 56.400 0.047 0.000 0.781 543 E CB 2.523 32.284 29.700 0.102 0.000 1.261 543 E HN 0.384 nan 8.360 nan 0.000 0.436 544 V N 3.111 122.958 119.914 -0.111 0.000 2.443 544 V HA 0.319 4.116 4.120 -0.537 0.000 0.293 544 V C -2.342 173.723 176.094 -0.047 0.000 1.021 544 V CA -1.906 60.270 62.300 -0.206 0.000 0.848 544 V CB 1.513 32.953 31.823 -0.637 0.000 0.998 544 V HN 0.550 nan 8.190 nan 0.000 0.424 545 P HA 0.256 nan 4.420 nan 0.000 0.271 545 P C -0.844 176.510 177.300 0.090 0.000 1.216 545 P CA -0.123 62.992 63.100 0.025 0.000 0.771 545 P CB 0.963 32.675 31.700 0.020 0.000 0.864 546 I N 4.637 125.311 120.570 0.172 0.000 2.315 546 I HA 0.333 4.181 4.170 -0.537 0.000 0.291 546 I C 1.181 177.498 176.117 0.333 0.000 1.006 546 I CA -0.327 61.137 61.300 0.274 0.000 1.265 546 I CB 0.327 38.578 38.000 0.419 0.000 1.387 546 I HN 0.452 nan 8.210 nan 0.000 0.475 547 R N 5.218 125.862 120.500 0.240 0.000 2.905 547 R HA 0.542 4.560 4.340 -0.537 0.000 0.260 547 R C -1.226 175.100 176.300 0.043 0.000 1.086 547 R CA -0.689 55.554 56.100 0.239 0.000 0.978 547 R CB 2.162 32.592 30.300 0.216 0.000 1.215 547 R HN 0.589 nan 8.270 nan 0.000 0.480 548 H N 1.049 120.005 119.070 -0.190 0.000 2.524 548 H HA 0.334 4.567 4.556 -0.537 0.000 0.353 548 H C -1.835 173.172 175.328 -0.535 0.000 1.136 548 H CA -2.069 53.705 56.048 -0.456 0.000 1.193 548 H CB 2.637 32.052 29.762 -0.579 0.000 1.558 548 H HN 0.325 nan 8.280 nan 0.000 0.515 549 P HA 0.011 nan 4.420 nan 0.000 0.233 549 P C 0.518 177.510 177.300 -0.512 0.000 1.167 549 P CA 0.948 63.369 63.100 -1.131 0.000 0.770 549 P CB 0.803 31.649 31.700 -1.423 0.000 0.837 550 K N -1.908 118.314 120.400 -0.297 0.000 2.443 550 K HA 0.226 4.224 4.320 -0.537 0.000 0.200 550 K C 0.344 176.772 176.600 -0.286 0.000 1.278 550 K CA -0.015 56.089 56.287 -0.306 0.000 0.925 550 K CB 0.423 32.650 32.500 -0.455 0.000 1.225 550 K HN -0.017 nan 8.250 nan 0.000 0.514 551 F N 1.730 121.544 119.950 -0.227 0.000 2.375 551 F HA 0.079 4.284 4.527 -0.538 0.000 0.362 551 F C 0.983 176.436 175.800 -0.578 0.000 1.129 551 F CA -0.727 56.858 58.000 -0.691 0.000 1.154 551 F CB 1.055 39.181 39.000 -1.457 0.000 1.205 551 F HN 0.039 nan 8.300 nan 0.000 0.513 552 D N 4.561 124.867 120.400 -0.157 0.000 2.219 552 D HA -0.178 4.139 4.640 -0.537 0.000 0.205 552 D C 1.955 178.270 176.300 0.026 0.000 0.970 552 D CA 1.146 55.128 54.000 -0.030 0.000 0.851 552 D CB 0.062 40.894 40.800 0.054 0.000 0.943 552 D HN 0.643 nan 8.370 nan 0.000 0.488 553 W N -0.599 120.804 121.300 0.172 0.000 2.525 553 W HA -0.057 4.281 4.660 -0.538 0.000 0.259 553 W C 1.412 178.008 176.519 0.127 0.000 1.253 553 W CA -0.382 57.026 57.345 0.105 0.000 1.262 553 W CB -1.335 28.142 29.460 0.028 0.000 1.122 553 W HN -0.070 nan 8.180 nan 0.000 0.607 554 F N 3.801 123.651 119.950 -0.167 0.000 2.126 554 F HA -0.270 3.934 4.527 -0.538 0.000 0.299 554 F C 2.739 178.615 175.800 0.126 0.000 1.096 554 F CA 3.275 61.266 58.000 -0.015 0.000 1.255 554 F CB -0.208 38.671 39.000 -0.201 0.000 0.997 554 F HN -0.149 nan 8.300 nan 0.000 0.479 555 K N -0.512 120.071 120.400 0.305 0.000 2.211 555 K HA -0.214 3.784 4.320 -0.537 0.000 0.204 555 K C 1.368 178.049 176.600 0.135 0.000 1.047 555 K CA 1.871 58.288 56.287 0.217 0.000 0.935 555 K CB -0.671 31.933 32.500 0.173 0.000 0.728 555 K HN 0.180 nan 8.250 nan 0.000 0.452 556 D N 1.474 121.957 120.400 0.139 0.000 2.265 556 D HA -0.112 4.206 4.640 -0.537 0.000 0.208 556 D C 1.783 178.116 176.300 0.055 0.000 0.977 556 D CA 0.876 54.939 54.000 0.104 0.000 0.871 556 D CB -0.110 40.771 40.800 0.134 0.000 0.925 556 D HN 0.300 nan 8.370 nan 0.000 0.485 557 L N -0.474 120.752 121.223 0.004 0.000 2.465 557 L HA 0.054 4.072 4.340 -0.537 0.000 0.224 557 L C 1.598 178.477 176.870 0.015 0.000 1.145 557 L CA 0.573 55.380 54.840 -0.054 0.000 0.834 557 L CB -0.398 41.521 42.059 -0.233 0.000 0.944 557 L HN 0.105 nan 8.230 nan 0.000 0.451 558 G N 0.628 109.460 108.800 0.053 0.000 2.176 558 G HA2 -0.280 3.357 3.960 -0.537 0.000 0.252 558 G HA3 -0.280 3.357 3.960 -0.537 0.000 0.252 558 G C 0.139 175.110 174.900 0.117 0.000 1.024 558 G CA -0.113 45.048 45.100 0.102 0.000 0.755 558 G HN 0.243 nan 8.290 nan 0.000 0.507 559 L N -0.101 121.147 121.223 0.042 0.000 2.371 559 L HA 0.663 4.680 4.340 -0.537 0.000 0.272 559 L C 0.792 177.589 176.870 -0.121 0.000 1.124 559 L CA -0.147 54.664 54.840 -0.047 0.000 0.816 559 L CB 1.182 43.175 42.059 -0.108 0.000 1.129 559 L HN 0.492 nan 8.230 nan 0.000 0.448 560 K N 1.680 121.847 120.400 -0.387 0.000 2.548 560 K HA 0.513 4.511 4.320 -0.537 0.000 0.282 560 K C -1.868 174.799 176.600 0.112 0.000 1.006 560 K CA -1.030 55.157 56.287 -0.167 0.000 0.892 560 K CB 2.444 34.772 32.500 -0.285 0.000 1.499 560 K HN 0.575 nan 8.250 nan 0.000 0.433 561 W N 1.565 122.882 121.300 0.028 0.000 3.042 561 W HA 0.378 4.719 4.660 -0.531 0.000 0.342 561 W C -1.315 175.314 176.519 0.183 0.000 1.240 561 W CA -0.881 56.541 57.345 0.128 0.000 1.166 561 W CB 1.823 31.245 29.460 -0.063 0.000 1.469 561 W HN 0.697 nan 8.180 nan 0.000 0.579 562 Y N -0.084 120.209 120.300 -0.012 0.000 2.335 562 Y HA 0.600 4.832 4.550 -0.531 0.000 0.323 562 Y C 0.909 177.062 175.900 0.422 0.000 1.224 562 Y CA -0.233 57.906 58.100 0.065 0.000 1.241 562 Y CB 0.545 38.893 38.460 -0.187 0.000 1.235 562 Y HN 0.429 nan 8.280 nan 0.000 0.492 563 G N 1.410 110.479 108.800 0.448 0.000 2.551 563 G HA2 0.010 3.648 3.960 -0.537 0.000 0.216 563 G HA3 0.010 3.648 3.960 -0.537 0.000 0.216 563 G C -0.360 174.866 174.900 0.543 0.000 1.137 563 G CA 0.092 45.504 45.100 0.521 0.000 0.798 563 G HN 0.540 nan 8.290 nan 0.000 0.536 564 L N 2.334 123.839 121.223 0.469 0.000 2.295 564 L HA 0.489 4.507 4.340 -0.537 0.000 0.281 564 L C -2.375 174.617 176.870 0.203 0.000 1.018 564 L CA -2.607 52.395 54.840 0.271 0.000 0.841 564 L CB 1.892 44.062 42.059 0.185 0.000 1.218 564 L HN -0.196 nan 8.230 nan 0.000 0.424 565 P HA 0.328 nan 4.420 nan 0.000 0.286 565 P C -1.348 175.850 177.300 -0.169 0.000 1.321 565 P CA -0.274 62.668 63.100 -0.264 0.000 0.790 565 P CB 1.334 32.520 31.700 -0.856 0.000 0.897 566 A N 4.561 127.290 122.820 -0.151 0.000 2.545 566 A HA 0.401 4.398 4.320 -0.537 0.000 0.300 566 A C -0.290 177.072 177.584 -0.370 0.000 1.252 566 A CA -0.664 51.225 52.037 -0.246 0.000 0.753 566 A CB 0.751 19.625 19.000 -0.210 0.000 1.144 566 A HN 0.300 nan 8.150 nan 0.000 0.457 567 V N 2.916 122.466 119.914 -0.607 0.000 2.521 567 V HA 0.244 4.041 4.120 -0.537 0.000 0.286 567 V C 1.253 176.882 176.094 -0.775 0.000 1.034 567 V CA 1.246 63.111 62.300 -0.726 0.000 1.045 567 V CB 0.995 32.215 31.823 -1.004 0.000 0.974 567 V HN 1.102 nan 8.190 nan 0.000 0.480 568 S N 1.848 117.293 115.700 -0.426 0.000 2.733 568 S HA 0.052 4.199 4.470 -0.537 0.000 0.247 568 S C 0.797 175.308 174.600 -0.149 0.000 1.043 568 S CA 0.074 58.111 58.200 -0.272 0.000 1.066 568 S CB -0.381 62.703 63.200 -0.194 0.000 1.045 568 S HN 0.901 nan 8.310 nan 0.000 0.586 569 N N 0.408 119.019 118.700 -0.149 0.000 2.203 569 N HA 0.299 4.716 4.740 -0.537 0.000 0.207 569 N C 0.297 175.806 175.510 -0.002 0.000 1.130 569 N CA -0.471 52.534 53.050 -0.074 0.000 0.861 569 N CB 0.102 38.536 38.487 -0.088 0.000 1.005 569 N HN 0.288 nan 8.380 nan 0.000 0.507 570 M N 1.055 120.669 119.600 0.025 0.000 2.494 570 M HA 0.363 4.521 4.480 -0.537 0.000 0.300 570 M C -0.700 175.718 176.300 0.197 0.000 1.189 570 M CA -0.879 54.501 55.300 0.133 0.000 0.982 570 M CB 2.118 34.830 32.600 0.185 0.000 1.534 570 M HN 0.074 nan 8.290 nan 0.000 0.488 571 L N 1.942 123.289 121.223 0.207 0.000 2.322 571 L HA 0.523 4.541 4.340 -0.537 0.000 0.281 571 L C -1.458 175.556 176.870 0.240 0.000 1.014 571 L CA -0.961 53.997 54.840 0.197 0.000 0.815 571 L CB 1.382 43.504 42.059 0.105 0.000 1.247 571 L HN 0.538 nan 8.230 nan 0.000 0.421 572 L N 4.963 126.335 121.223 0.249 0.000 2.257 572 L HA 0.411 4.428 4.340 -0.537 0.000 0.290 572 L C -0.345 176.574 176.870 0.082 0.000 1.044 572 L CA 0.251 55.141 54.840 0.084 0.000 0.810 572 L CB 1.161 43.273 42.059 0.088 0.000 1.193 572 L HN 0.695 nan 8.230 nan 0.000 0.425 573 E N 5.839 126.003 120.200 -0.060 0.000 2.134 573 E HA 0.477 4.505 4.350 -0.537 0.000 0.278 573 E C -1.370 175.160 176.600 -0.117 0.000 0.959 573 E CA -0.449 55.920 56.400 -0.051 0.000 0.783 573 E CB 0.822 30.483 29.700 -0.065 0.000 1.095 573 E HN 0.709 nan 8.360 nan 0.000 0.399 574 I N 3.719 124.226 120.570 -0.104 0.000 2.468 574 I HA 0.312 4.160 4.170 -0.537 0.000 0.285 574 I C 0.668 176.540 176.117 -0.409 0.000 1.039 574 I CA -0.644 60.449 61.300 -0.344 0.000 1.074 574 I CB 2.008 39.770 38.000 -0.397 0.000 1.228 574 I HN 0.863 nan 8.210 nan 0.000 0.436 575 G N 4.268 112.802 108.800 -0.444 0.000 2.356 575 G HA2 -0.108 3.529 3.960 -0.537 0.000 0.296 575 G HA3 -0.108 3.529 3.960 -0.537 0.000 0.296 575 G C 1.035 175.970 174.900 0.057 0.000 1.022 575 G CA 0.750 45.782 45.100 -0.113 0.000 0.961 575 G HN 1.555 nan 8.290 nan 0.000 0.510 576 G N -2.029 106.767 108.800 -0.007 0.000 2.234 576 G HA2 -0.258 3.379 3.960 -0.537 0.000 0.260 576 G HA3 -0.258 3.379 3.960 -0.537 0.000 0.260 576 G C 0.556 175.425 174.900 -0.051 0.000 0.987 576 G CA 0.630 45.738 45.100 0.012 0.000 0.625 576 G HN 1.327 nan 8.290 nan 0.000 0.532 577 L N 0.538 121.681 121.223 -0.134 0.000 2.395 577 L HA 0.585 4.603 4.340 -0.537 0.000 0.269 577 L C 0.399 177.079 176.870 -0.316 0.000 1.133 577 L CA -0.379 54.278 54.840 -0.305 0.000 0.812 577 L CB 1.021 42.794 42.059 -0.477 0.000 1.125 577 L HN 0.149 nan 8.230 nan 0.000 0.452 578 E N 2.311 122.242 120.200 -0.449 0.000 2.185 578 E HA 0.336 4.363 4.350 -0.537 0.000 0.261 578 E C -1.514 174.827 176.600 -0.430 0.000 0.879 578 E CA -0.362 55.866 56.400 -0.288 0.000 0.756 578 E CB 1.492 31.101 29.700 -0.152 0.000 1.152 578 E HN 0.275 nan 8.360 nan 0.000 0.416 579 F N 1.995 121.927 119.950 -0.031 0.000 2.293 579 F HA 0.098 4.301 4.527 -0.540 0.000 0.370 579 F C 1.506 177.347 175.800 0.068 0.000 1.090 579 F CA -0.456 57.548 58.000 0.007 0.000 1.133 579 F CB 1.095 40.083 39.000 -0.021 0.000 1.360 579 F HN 0.397 nan 8.300 nan 0.000 0.489 580 S N 1.161 116.973 115.700 0.188 0.000 2.489 580 S HA 0.275 4.423 4.470 -0.537 0.000 0.228 580 S C 0.786 175.509 174.600 0.205 0.000 0.995 580 S CA 0.235 58.532 58.200 0.161 0.000 0.934 580 S CB 0.104 63.370 63.200 0.110 0.000 0.771 580 S HN 0.472 nan 8.310 nan 0.000 0.522 581 A N 0.921 123.916 122.820 0.291 0.000 2.340 581 A HA 0.605 4.603 4.320 -0.537 0.000 0.297 581 A C -0.091 177.743 177.584 0.416 0.000 1.195 581 A CA -0.628 51.612 52.037 0.338 0.000 0.769 581 A CB 0.400 19.614 19.000 0.357 0.000 1.163 581 A HN 1.019 nan 8.150 nan 0.000 0.472 582 C N 0.624 120.109 119.300 0.310 0.000 3.181 582 C HA 0.428 4.566 4.460 -0.537 0.000 0.216 582 C C -2.789 172.333 174.990 0.220 0.000 1.834 582 C CA -1.642 57.527 59.018 0.253 0.000 1.208 582 C CB -0.416 27.514 27.740 0.316 0.000 2.103 582 C HN 0.567 nan 8.230 nan 0.000 0.579 583 P HA 0.257 nan 4.420 nan 0.000 0.262 583 P C -0.572 176.732 177.300 0.006 0.000 1.182 583 P CA 1.122 64.166 63.100 -0.093 0.000 0.761 583 P CB 0.321 31.939 31.700 -0.137 0.000 0.795 584 F N -0.012 119.862 119.950 -0.127 0.000 2.588 584 F HA 0.777 4.983 4.527 -0.535 0.000 0.314 584 F C -0.531 175.172 175.800 -0.162 0.000 1.069 584 F CA -1.254 56.676 58.000 -0.117 0.000 0.931 584 F CB 1.621 40.421 39.000 -0.333 0.000 1.260 584 F HN 0.381 nan 8.300 nan 0.000 0.465 585 S N 0.291 116.069 115.700 0.130 0.000 2.564 585 S HA 0.951 5.099 4.470 -0.537 0.000 0.274 585 S C -0.699 173.839 174.600 -0.104 0.000 1.124 585 S CA -0.172 58.038 58.200 0.017 0.000 0.869 585 S CB 1.532 64.839 63.200 0.177 0.000 1.105 585 S HN 1.428 nan 8.310 nan 0.000 0.472 586 G N 0.070 108.762 108.800 -0.179 0.000 3.382 586 G HA2 0.746 4.383 3.960 -0.537 0.000 0.183 586 G HA3 0.746 4.383 3.960 -0.537 0.000 0.183 586 G C -1.466 173.407 174.900 -0.044 0.000 1.246 586 G CA -0.351 44.568 45.100 -0.303 0.000 0.828 586 G HN 1.105 nan 8.290 nan 0.000 0.728 587 W N -1.666 119.627 121.300 -0.013 0.000 3.062 587 W HA 0.796 5.132 4.660 -0.539 0.000 0.336 587 W C -1.556 174.958 176.519 -0.009 0.000 1.224 587 W CA -2.141 55.211 57.345 0.013 0.000 1.159 587 W CB 0.508 30.020 29.460 0.086 0.000 1.454 587 W HN 0.439 nan 8.180 nan 0.000 0.569 588 Y N 2.458 122.933 120.300 0.292 0.000 2.336 588 Y HA 0.287 4.514 4.550 -0.538 0.000 0.331 588 Y C 0.950 176.902 175.900 0.086 0.000 1.211 588 Y CA -0.754 57.393 58.100 0.077 0.000 1.346 588 Y CB 1.337 39.738 38.460 -0.097 0.000 1.271 588 Y HN 0.394 nan 8.280 nan 0.000 0.538 589 M N 2.496 122.239 119.600 0.239 0.000 2.233 589 M HA 0.291 4.449 4.480 -0.537 0.000 0.355 589 M C 1.107 177.398 176.300 -0.015 0.000 1.191 589 M CA 0.091 55.463 55.300 0.120 0.000 1.101 589 M CB 1.152 33.804 32.600 0.087 0.000 1.592 589 M HN 0.900 nan 8.290 nan 0.000 0.461 590 G N 1.316 110.074 108.800 -0.070 0.000 2.442 590 G HA2 -0.243 3.395 3.960 -0.537 0.000 0.219 590 G HA3 -0.243 3.395 3.960 -0.537 0.000 0.219 590 G C 1.183 175.928 174.900 -0.259 0.000 1.141 590 G CA 1.471 46.441 45.100 -0.217 0.000 0.763 590 G HN 0.887 nan 8.290 nan 0.000 0.554 591 T N -0.591 113.855 114.554 -0.181 0.000 2.849 591 T HA -0.081 3.947 4.350 -0.537 0.000 0.270 591 T C 1.919 176.452 174.700 -0.278 0.000 1.066 591 T CA 1.612 63.563 62.100 -0.248 0.000 1.130 591 T CB -0.311 68.376 68.868 -0.301 0.000 0.864 591 T HN 0.513 nan 8.240 nan 0.000 0.481 592 E N 0.974 121.026 120.200 -0.246 0.000 2.085 592 E HA -0.080 3.948 4.350 -0.537 0.000 0.194 592 E C 2.110 178.402 176.600 -0.514 0.000 0.994 592 E CA 1.527 57.780 56.400 -0.245 0.000 0.801 592 E CB -0.360 29.336 29.700 -0.006 0.000 0.743 592 E HN 0.613 nan 8.360 nan 0.000 0.453 593 I N 0.214 120.293 120.570 -0.818 0.000 2.296 593 I HA -0.066 3.782 4.170 -0.537 0.000 0.242 593 I C 2.593 178.113 176.117 -0.995 0.000 1.087 593 I CA 1.021 61.559 61.300 -1.269 0.000 1.393 593 I CB -0.442 36.648 38.000 -1.516 0.000 1.093 593 I HN 0.093 nan 8.210 nan 0.000 0.421 594 G N 0.358 108.804 108.800 -0.590 0.000 2.422 594 G HA2 -0.085 3.553 3.960 -0.537 0.000 0.218 594 G HA3 -0.085 3.553 3.960 -0.537 0.000 0.218 594 G C 1.564 176.385 174.900 -0.132 0.000 1.140 594 G CA 0.861 45.813 45.100 -0.246 0.000 0.775 594 G HN 0.223 nan 8.290 nan 0.000 0.545 595 V N -0.029 119.761 119.914 -0.206 0.000 2.490 595 V HA 0.118 3.915 4.120 -0.537 0.000 0.238 595 V C 2.531 178.535 176.094 -0.150 0.000 1.056 595 V CA 1.339 63.550 62.300 -0.147 0.000 1.075 595 V CB -0.319 31.397 31.823 -0.179 0.000 0.746 595 V HN 0.319 nan 8.190 nan 0.000 0.479 596 R N 0.497 120.873 120.500 -0.207 0.000 2.064 596 R HA -0.154 3.864 4.340 -0.537 0.000 0.228 596 R C 2.001 178.195 176.300 -0.177 0.000 1.144 596 R CA 2.210 58.203 56.100 -0.179 0.000 0.932 596 R CB -0.427 29.773 30.300 -0.167 0.000 0.833 596 R HN 0.452 nan 8.270 nan 0.000 0.429 597 D N -0.490 119.719 120.400 -0.317 0.000 2.144 597 D HA -0.146 4.171 4.640 -0.537 0.000 0.200 597 D C 1.792 178.071 176.300 -0.034 0.000 0.978 597 D CA 1.320 55.133 54.000 -0.311 0.000 0.833 597 D CB -0.198 40.004 40.800 -0.997 0.000 0.961 597 D HN 0.449 nan 8.370 nan 0.000 0.470 598 Y N -0.540 119.641 120.300 -0.199 0.000 2.347 598 Y HA -0.017 4.210 4.550 -0.538 0.000 0.294 598 Y C 2.224 178.143 175.900 0.033 0.000 1.117 598 Y CA 0.173 58.250 58.100 -0.037 0.000 1.184 598 Y CB 0.379 38.800 38.460 -0.065 0.000 1.047 598 Y HN 0.019 nan 8.280 nan 0.000 0.546 599 C N -0.904 118.474 119.300 0.129 0.000 3.188 599 C HA 0.150 4.287 4.460 -0.537 0.000 0.315 599 C C 0.287 175.291 174.990 0.023 0.000 1.285 599 C CA -0.666 58.400 59.018 0.079 0.000 1.729 599 C CB -0.596 27.175 27.740 0.053 0.000 2.257 599 C HN 0.248 nan 8.230 nan 0.000 0.645 600 D N 1.972 122.349 120.400 -0.039 0.000 2.449 600 D HA 0.004 4.322 4.640 -0.537 0.000 0.236 600 D C 0.949 177.213 176.300 -0.060 0.000 1.149 600 D CA 0.467 54.401 54.000 -0.110 0.000 0.878 600 D CB 0.472 41.033 40.800 -0.398 0.000 1.198 600 D HN 0.232 nan 8.370 nan 0.000 0.446 601 N N 0.719 119.456 118.700 0.062 0.000 2.331 601 N HA -0.134 4.284 4.740 -0.537 0.000 0.180 601 N C 1.212 176.803 175.510 0.135 0.000 1.019 601 N CA 0.787 53.909 53.050 0.120 0.000 0.881 601 N CB -0.073 38.506 38.487 0.154 0.000 0.972 601 N HN 0.568 nan 8.380 nan 0.000 0.435 602 H N -1.161 117.935 119.070 0.043 0.000 2.517 602 H HA 0.349 4.583 4.556 -0.538 0.000 0.282 602 H C 0.663 176.020 175.328 0.049 0.000 1.023 602 H CA -0.293 55.778 56.048 0.037 0.000 1.169 602 H CB 0.517 30.300 29.762 0.034 0.000 1.454 602 H HN -0.070 nan 8.280 nan 0.000 0.556 603 R N -0.028 120.375 120.500 -0.163 0.000 2.769 603 R HA 0.186 4.203 4.340 -0.537 0.000 0.117 603 R C 1.077 177.390 176.300 0.021 0.000 1.152 603 R CA -0.644 55.430 56.100 -0.044 0.000 0.887 603 R CB -0.851 29.440 30.300 -0.015 0.000 1.099 603 R HN 0.106 nan 8.270 nan 0.000 0.398 604 Y N 1.662 122.045 120.300 0.138 0.000 2.509 604 Y HA 0.022 4.248 4.550 -0.539 0.000 0.293 604 Y C 0.653 176.608 175.900 0.092 0.000 1.133 604 Y CA 1.050 59.245 58.100 0.158 0.000 1.283 604 Y CB -0.160 38.475 38.460 0.292 0.000 1.001 604 Y HN 0.533 nan 8.280 nan 0.000 0.555 605 N N 1.053 119.869 118.700 0.193 0.000 2.696 605 N HA -0.219 4.199 4.740 -0.537 0.000 0.256 605 N C 0.409 175.990 175.510 0.119 0.000 1.031 605 N CA 0.442 53.564 53.050 0.120 0.000 0.730 605 N CB -1.033 37.502 38.487 0.082 0.000 0.894 605 N HN 0.641 nan 8.380 nan 0.000 0.544 606 I N -2.699 117.948 120.570 0.127 0.000 3.956 606 I HA 0.098 3.946 4.170 -0.537 0.000 0.333 606 I C 1.783 177.958 176.117 0.097 0.000 1.302 606 I CA -0.456 60.895 61.300 0.085 0.000 1.122 606 I CB -0.012 38.002 38.000 0.022 0.000 1.013 606 I HN 0.181 nan 8.210 nan 0.000 0.405 607 L N 1.250 122.552 121.223 0.132 0.000 2.013 607 L HA -0.187 3.831 4.340 -0.537 0.000 0.212 607 L C 2.690 179.704 176.870 0.240 0.000 1.073 607 L CA 1.871 56.818 54.840 0.177 0.000 0.753 607 L CB -0.422 41.727 42.059 0.151 0.000 0.890 607 L HN 0.374 nan 8.230 nan 0.000 0.432 608 E N -0.187 120.146 120.200 0.222 0.000 2.058 608 E HA -0.257 3.770 4.350 -0.537 0.000 0.194 608 E C 2.006 178.622 176.600 0.026 0.000 0.997 608 E CA 1.597 58.096 56.400 0.164 0.000 0.801 608 E CB -0.056 29.703 29.700 0.099 0.000 0.746 608 E HN 0.593 nan 8.360 nan 0.000 0.450 609 E N 0.298 120.501 120.200 0.004 0.000 2.110 609 E HA -0.154 3.873 4.350 -0.537 0.000 0.193 609 E C 2.202 178.738 176.600 -0.108 0.000 0.988 609 E CA 1.097 57.456 56.400 -0.069 0.000 0.804 609 E CB -0.008 29.654 29.700 -0.064 0.000 0.745 609 E HN 0.063 nan 8.360 nan 0.000 0.458 610 V N 1.488 121.391 119.914 -0.019 0.000 2.307 610 V HA -0.237 3.561 4.120 -0.537 0.000 0.245 610 V C 2.383 178.462 176.094 -0.026 0.000 1.045 610 V CA 1.784 64.099 62.300 0.025 0.000 1.024 610 V CB -0.742 31.202 31.823 0.202 0.000 0.651 610 V HN 0.339 nan 8.190 nan 0.000 0.449 611 A N -0.353 122.506 122.820 0.065 0.000 1.940 611 A HA -0.280 3.718 4.320 -0.537 0.000 0.219 611 A C 2.283 179.781 177.584 -0.143 0.000 1.176 611 A CA 2.187 54.259 52.037 0.059 0.000 0.631 611 A CB -0.473 18.685 19.000 0.264 0.000 0.814 611 A HN 0.542 nan 8.150 nan 0.000 0.446 612 K N -0.643 119.631 120.400 -0.210 0.000 2.057 612 K HA -0.143 3.855 4.320 -0.537 0.000 0.207 612 K C 2.057 178.425 176.600 -0.388 0.000 1.049 612 K CA 1.694 57.814 56.287 -0.278 0.000 0.931 612 K CB -0.111 32.243 32.500 -0.243 0.000 0.714 612 K HN 0.219 nan 8.250 nan 0.000 0.440 613 K N 0.451 120.513 120.400 -0.563 0.000 2.148 613 K HA -0.000 3.997 4.320 -0.537 0.000 0.204 613 K C 1.741 177.693 176.600 -1.080 0.000 1.050 613 K CA 1.300 56.964 56.287 -1.040 0.000 0.942 613 K CB 0.060 31.551 32.500 -1.682 0.000 0.724 613 K HN 0.127 nan 8.250 nan 0.000 0.446 614 M N 0.059 119.262 119.600 -0.662 0.000 2.562 614 M HA -0.056 4.102 4.480 -0.537 0.000 0.257 614 M C -0.062 176.100 176.300 -0.230 0.000 1.099 614 M CA 0.589 55.676 55.300 -0.354 0.000 1.099 614 M CB 0.025 32.538 32.600 -0.144 0.000 1.427 614 M HN 0.089 nan 8.290 nan 0.000 0.489 615 D N 1.491 121.741 120.400 -0.249 0.000 2.800 615 D HA -0.145 4.173 4.640 -0.537 0.000 0.232 615 D C -0.755 175.479 176.300 -0.110 0.000 1.137 615 D CA 0.485 54.381 54.000 -0.174 0.000 0.718 615 D CB -1.084 39.631 40.800 -0.142 0.000 1.084 615 D HN 0.288 nan 8.370 nan 0.000 0.432 616 L N 0.077 121.242 121.223 -0.096 0.000 2.453 616 L HA 0.247 4.265 4.340 -0.537 0.000 0.261 616 L C 1.071 177.881 176.870 -0.100 0.000 1.179 616 L CA -0.533 54.288 54.840 -0.031 0.000 0.813 616 L CB 0.442 42.550 42.059 0.082 0.000 1.110 616 L HN -0.024 nan 8.230 nan 0.000 0.466 617 D N 2.235 122.607 120.400 -0.047 0.000 2.342 617 D HA 0.108 4.426 4.640 -0.537 0.000 0.260 617 D C 0.327 176.507 176.300 -0.199 0.000 1.278 617 D CA 0.341 54.288 54.000 -0.089 0.000 0.910 617 D CB 0.733 41.526 40.800 -0.011 0.000 1.079 617 D HN 0.345 nan 8.370 nan 0.000 0.496 618 M N 2.922 122.259 119.600 -0.439 0.000 2.475 618 M HA 0.184 4.341 4.480 -0.537 0.000 0.261 618 M C 1.660 177.716 176.300 -0.408 0.000 1.177 618 M CA -0.206 54.548 55.300 -0.910 0.000 0.979 618 M CB 0.518 32.394 32.600 -1.206 0.000 1.482 618 M HN 0.212 nan 8.290 nan 0.000 0.484 619 R N 1.750 122.146 120.500 -0.173 0.000 2.090 619 R HA -0.030 3.988 4.340 -0.537 0.000 0.228 619 R C 0.022 176.343 176.300 0.034 0.000 1.110 619 R CA 0.986 57.049 56.100 -0.062 0.000 0.973 619 R CB 0.117 30.394 30.300 -0.039 0.000 0.869 619 R HN 0.355 nan 8.270 nan 0.000 0.440 620 K N -1.070 119.396 120.400 0.110 0.000 2.464 620 K HA 0.249 4.246 4.320 -0.537 0.000 0.253 620 K C 0.381 177.151 176.600 0.285 0.000 0.933 620 K CA -0.510 55.873 56.287 0.159 0.000 0.801 620 K CB 1.844 34.404 32.500 0.100 0.000 1.271 620 K HN -0.182 nan 8.250 nan 0.000 0.430 621 T N -1.953 112.737 114.554 0.226 0.000 2.833 621 T HA -0.220 3.808 4.350 -0.537 0.000 0.269 621 T C 1.800 176.545 174.700 0.076 0.000 1.054 621 T CA 1.639 63.828 62.100 0.149 0.000 1.135 621 T CB -0.531 68.368 68.868 0.053 0.000 0.869 621 T HN 0.641 nan 8.240 nan 0.000 0.466 622 S N 2.154 117.905 115.700 0.085 0.000 2.547 622 S HA -0.056 4.092 4.470 -0.537 0.000 0.235 622 S C 2.119 176.763 174.600 0.072 0.000 0.980 622 S CA 0.767 59.001 58.200 0.056 0.000 0.941 622 S CB -0.858 62.370 63.200 0.047 0.000 0.763 622 S HN 0.762 nan 8.310 nan 0.000 0.532 623 S N 2.005 117.783 115.700 0.129 0.000 2.515 623 S HA 0.120 4.268 4.470 -0.537 0.000 0.231 623 S C 1.010 175.684 174.600 0.123 0.000 0.987 623 S CA 0.413 58.698 58.200 0.142 0.000 0.936 623 S CB -1.094 62.229 63.200 0.206 0.000 0.766 623 S HN 0.681 nan 8.310 nan 0.000 0.528 624 L N 0.532 121.790 121.223 0.057 0.000 3.737 624 L HA -0.189 3.829 4.340 -0.537 0.000 0.418 624 L C 1.687 178.548 176.870 -0.015 0.000 1.216 624 L CA 0.701 55.518 54.840 -0.039 0.000 0.915 624 L CB -2.657 39.393 42.059 -0.015 0.000 1.834 624 L HN 0.729 nan 8.230 nan 0.000 0.943 625 W N 0.198 121.512 121.300 0.023 0.000 2.342 625 W HA -0.175 4.162 4.660 -0.538 0.000 0.297 625 W C 1.754 178.292 176.519 0.032 0.000 1.213 625 W CA 1.451 58.810 57.345 0.023 0.000 1.251 625 W CB -0.730 28.735 29.460 0.008 0.000 1.136 625 W HN 0.283 nan 8.180 nan 0.000 0.526 626 K N 0.990 120.893 120.400 -0.828 0.000 2.057 626 K HA -0.167 3.831 4.320 -0.537 0.000 0.207 626 K C 1.551 178.012 176.600 -0.231 0.000 1.049 626 K CA 2.376 58.249 56.287 -0.690 0.000 0.931 626 K CB -0.359 31.593 32.500 -0.912 0.000 0.714 626 K HN 0.063 nan 8.250 nan 0.000 0.440 627 D N 0.524 120.811 120.400 -0.187 0.000 2.117 627 D HA -0.140 4.177 4.640 -0.537 0.000 0.198 627 D C 2.082 178.390 176.300 0.013 0.000 0.982 627 D CA 0.876 54.833 54.000 -0.073 0.000 0.828 627 D CB 0.027 40.791 40.800 -0.061 0.000 0.967 627 D HN 0.121 nan 8.370 nan 0.000 0.464 628 Q N 0.411 120.242 119.800 0.051 0.000 2.030 628 Q HA -0.150 3.868 4.340 -0.537 0.000 0.204 628 Q C 2.373 178.471 176.000 0.163 0.000 0.986 628 Q CA 1.543 57.418 55.803 0.120 0.000 0.843 628 Q CB -0.415 28.414 28.738 0.152 0.000 0.904 628 Q HN 0.346 nan 8.270 nan 0.000 0.420 629 A N 0.905 123.831 122.820 0.176 0.000 1.930 629 A HA -0.150 3.847 4.320 -0.537 0.000 0.217 629 A C 2.144 179.846 177.584 0.196 0.000 1.175 629 A CA 1.102 53.273 52.037 0.223 0.000 0.627 629 A CB -0.624 18.527 19.000 0.252 0.000 0.815 629 A HN 0.308 nan 8.150 nan 0.000 0.443 630 L N 0.124 121.415 121.223 0.114 0.000 2.012 630 L HA -0.156 3.862 4.340 -0.537 0.000 0.210 630 L C 2.403 179.333 176.870 0.100 0.000 1.073 630 L CA 2.126 57.016 54.840 0.083 0.000 0.748 630 L CB -0.566 41.499 42.059 0.011 0.000 0.891 630 L HN 0.171 nan 8.230 nan 0.000 0.431 631 V N -0.186 119.790 119.914 0.104 0.000 2.343 631 V HA -0.235 3.562 4.120 -0.537 0.000 0.247 631 V C 2.618 178.803 176.094 0.152 0.000 1.051 631 V CA 1.841 64.208 62.300 0.113 0.000 1.036 631 V CB -0.769 31.121 31.823 0.112 0.000 0.654 631 V HN 0.474 nan 8.190 nan 0.000 0.451 632 E N -0.012 120.320 120.200 0.221 0.000 2.106 632 E HA -0.131 3.897 4.350 -0.537 0.000 0.192 632 E C 2.171 178.927 176.600 0.260 0.000 0.984 632 E CA 1.194 57.781 56.400 0.311 0.000 0.806 632 E CB -0.276 29.681 29.700 0.429 0.000 0.750 632 E HN 0.582 nan 8.360 nan 0.000 0.458 633 I N 1.740 122.476 120.570 0.276 0.000 2.286 633 I HA -0.256 3.592 4.170 -0.537 0.000 0.248 633 I C 2.107 178.307 176.117 0.139 0.000 1.115 633 I CA 0.894 62.368 61.300 0.291 0.000 1.392 633 I CB -0.258 37.956 38.000 0.357 0.000 1.065 633 I HN 0.059 nan 8.210 nan 0.000 0.418 634 N N 0.686 119.441 118.700 0.091 0.000 2.300 634 N HA -0.025 4.392 4.740 -0.537 0.000 0.179 634 N C 1.995 177.508 175.510 0.005 0.000 1.016 634 N CA 1.087 54.152 53.050 0.025 0.000 0.876 634 N CB 0.097 38.591 38.487 0.013 0.000 0.979 634 N HN 0.346 nan 8.380 nan 0.000 0.432 635 I N 1.404 121.974 120.570 0.001 0.000 2.226 635 I HA -0.240 3.607 4.170 -0.537 0.000 0.245 635 I C 2.421 178.438 176.117 -0.167 0.000 1.100 635 I CA 0.920 62.166 61.300 -0.089 0.000 1.374 635 I CB -0.206 37.701 38.000 -0.154 0.000 1.057 635 I HN 0.056 nan 8.210 nan 0.000 0.413 636 A N 0.136 122.828 122.820 -0.213 0.000 1.930 636 A HA -0.120 3.877 4.320 -0.537 0.000 0.217 636 A C 2.419 179.977 177.584 -0.043 0.000 1.175 636 A CA 1.403 53.269 52.037 -0.286 0.000 0.627 636 A CB -0.834 17.720 19.000 -0.744 0.000 0.815 636 A HN 0.232 nan 8.150 nan 0.000 0.443 637 V N 0.093 120.008 119.914 0.001 0.000 2.295 637 V HA -0.263 3.534 4.120 -0.537 0.000 0.246 637 V C 2.581 178.703 176.094 0.047 0.000 1.049 637 V CA 2.041 64.366 62.300 0.042 0.000 1.024 637 V CB -0.728 31.028 31.823 -0.112 0.000 0.648 637 V HN 0.574 nan 8.190 nan 0.000 0.447 638 L N -1.402 119.816 121.223 -0.008 0.000 2.017 638 L HA -0.209 3.808 4.340 -0.537 0.000 0.208 638 L C 2.496 179.414 176.870 0.080 0.000 1.073 638 L CA 2.057 56.904 54.840 0.012 0.000 0.745 638 L CB -0.719 41.341 42.059 0.001 0.000 0.894 638 L HN 0.423 nan 8.230 nan 0.000 0.432 639 Y N 0.543 120.804 120.300 -0.064 0.000 2.128 639 Y HA -0.304 3.924 4.550 -0.537 0.000 0.284 639 Y C 2.766 178.657 175.900 -0.015 0.000 1.154 639 Y CA 1.849 59.899 58.100 -0.083 0.000 1.149 639 Y CB -0.309 38.031 38.460 -0.201 0.000 0.976 639 Y HN 0.070 nan 8.280 nan 0.000 0.505 640 S N 0.220 115.906 115.700 -0.023 0.000 2.348 640 S HA -0.177 3.971 4.470 -0.537 0.000 0.221 640 S C 1.778 176.355 174.600 -0.040 0.000 1.033 640 S CA 1.573 59.742 58.200 -0.051 0.000 1.010 640 S CB -0.794 62.483 63.200 0.128 0.000 0.891 640 S HN 0.445 nan 8.310 nan 0.000 0.442 641 F N 2.036 121.931 119.950 -0.091 0.000 2.069 641 F HA -0.152 4.052 4.527 -0.538 0.000 0.298 641 F C 2.708 178.446 175.800 -0.102 0.000 1.113 641 F CA 1.304 59.268 58.000 -0.061 0.000 1.214 641 F CB -0.878 38.112 39.000 -0.017 0.000 0.978 641 F HN 0.231 nan 8.300 nan 0.000 0.474 642 Q N -0.683 119.152 119.800 0.060 0.000 2.096 642 Q HA -0.188 3.829 4.340 -0.537 0.000 0.204 642 Q C 2.337 178.249 176.000 -0.147 0.000 0.982 642 Q CA 1.924 57.698 55.803 -0.048 0.000 0.850 642 Q CB -0.478 28.228 28.738 -0.053 0.000 0.901 642 Q HN 0.279 nan 8.270 nan 0.000 0.422 643 S N 0.769 116.299 115.700 -0.283 0.000 2.423 643 S HA -0.090 4.058 4.470 -0.537 0.000 0.231 643 S C 0.819 175.298 174.600 -0.201 0.000 1.014 643 S CA 0.984 58.989 58.200 -0.325 0.000 0.965 643 S CB 0.021 62.883 63.200 -0.563 0.000 0.785 643 S HN 0.305 nan 8.310 nan 0.000 0.495 644 D N 0.761 121.052 120.400 -0.181 0.000 2.328 644 D HA 0.165 4.483 4.640 -0.537 0.000 0.221 644 D C 0.003 176.231 176.300 -0.119 0.000 1.072 644 D CA 0.085 53.995 54.000 -0.150 0.000 0.850 644 D CB 0.002 40.691 40.800 -0.186 0.000 0.922 644 D HN 0.261 nan 8.370 nan 0.000 0.516 645 K N -0.427 119.914 120.400 -0.099 0.000 3.096 645 K HA -0.139 3.858 4.320 -0.537 0.000 0.266 645 K C -0.760 175.805 176.600 -0.057 0.000 1.043 645 K CA 0.147 56.391 56.287 -0.072 0.000 0.758 645 K CB -1.629 30.830 32.500 -0.068 0.000 1.260 645 K HN 0.031 nan 8.250 nan 0.000 0.481 646 V N 1.333 121.223 119.914 -0.040 0.000 2.370 646 V HA 0.121 3.918 4.120 -0.537 0.000 0.283 646 V C 0.812 176.987 176.094 0.136 0.000 1.023 646 V CA -0.701 61.609 62.300 0.016 0.000 0.857 646 V CB 1.750 33.508 31.823 -0.108 0.000 0.985 646 V HN 0.226 nan 8.190 nan 0.000 0.443 647 T N 6.653 121.247 114.554 0.066 0.000 2.891 647 T HA 0.303 4.330 4.350 -0.537 0.000 0.296 647 T C -0.229 174.549 174.700 0.129 0.000 1.025 647 T CA 1.042 63.119 62.100 -0.039 0.000 1.149 647 T CB -0.011 68.697 68.868 -0.266 0.000 1.007 647 T HN 0.582 nan 8.240 nan 0.000 0.528 648 I N 2.483 123.078 120.570 0.043 0.000 2.908 648 I HA 0.614 4.461 4.170 -0.537 0.000 0.300 648 I C -1.526 174.633 176.117 0.070 0.000 1.385 648 I CA -0.995 60.369 61.300 0.107 0.000 1.004 648 I CB 1.991 39.998 38.000 0.010 0.000 1.309 648 I HN 0.433 nan 8.210 nan 0.000 0.449 649 V N 5.164 125.173 119.914 0.158 0.000 2.588 649 V HA 0.473 4.270 4.120 -0.537 0.000 0.304 649 V C -1.094 175.056 176.094 0.094 0.000 1.042 649 V CA -0.286 62.101 62.300 0.145 0.000 0.877 649 V CB 2.118 34.106 31.823 0.275 0.000 0.996 649 V HN 0.865 nan 8.190 nan 0.000 0.425 650 D N 4.120 124.554 120.400 0.057 0.000 2.344 650 D HA 0.175 4.493 4.640 -0.537 0.000 0.244 650 D C 1.263 177.562 176.300 -0.002 0.000 1.134 650 D CA 0.144 54.161 54.000 0.028 0.000 0.930 650 D CB 0.517 41.310 40.800 -0.012 0.000 1.175 650 D HN 0.731 nan 8.370 nan 0.000 0.437 651 H N 0.187 119.189 119.070 -0.114 0.000 2.491 651 H HA -0.128 4.106 4.556 -0.537 0.000 0.290 651 H C 0.926 176.143 175.328 -0.184 0.000 1.050 651 H CA 1.219 57.162 56.048 -0.176 0.000 1.309 651 H CB -0.527 29.079 29.762 -0.259 0.000 1.392 651 H HN 0.535 nan 8.280 nan 0.000 0.554 652 H N 0.773 119.668 119.070 -0.292 0.000 2.333 652 H HA -0.070 4.163 4.556 -0.537 0.000 0.302 652 H C 2.472 177.786 175.328 -0.024 0.000 1.075 652 H CA 1.386 57.351 56.048 -0.138 0.000 1.348 652 H CB -0.205 29.443 29.762 -0.190 0.000 1.393 652 H HN 0.400 nan 8.280 nan 0.000 0.509 653 S N 0.730 116.488 115.700 0.098 0.000 2.368 653 S HA -0.124 4.024 4.470 -0.537 0.000 0.225 653 S C 2.417 177.089 174.600 0.120 0.000 1.030 653 S CA 1.169 59.426 58.200 0.096 0.000 0.999 653 S CB -0.285 62.960 63.200 0.075 0.000 0.844 653 S HN 0.462 nan 8.310 nan 0.000 0.459 654 A N 0.840 123.732 122.820 0.121 0.000 1.898 654 A HA -0.043 3.955 4.320 -0.537 0.000 0.216 654 A C 2.484 180.173 177.584 0.175 0.000 1.181 654 A CA 2.246 54.376 52.037 0.155 0.000 0.620 654 A CB -1.531 17.552 19.000 0.138 0.000 0.819 654 A HN 0.789 nan 8.150 nan 0.000 0.442 655 T N -1.999 112.643 114.554 0.146 0.000 2.857 655 T HA -0.110 3.918 4.350 -0.537 0.000 0.266 655 T C 1.752 176.583 174.700 0.219 0.000 1.048 655 T CA 1.332 63.540 62.100 0.180 0.000 1.139 655 T CB -0.333 68.608 68.868 0.121 0.000 0.874 655 T HN 0.625 nan 8.240 nan 0.000 0.455 656 E N 1.272 121.573 120.200 0.168 0.000 2.085 656 E HA -0.159 3.868 4.350 -0.537 0.000 0.194 656 E C 2.265 178.953 176.600 0.147 0.000 0.994 656 E CA 1.405 57.892 56.400 0.145 0.000 0.801 656 E CB -0.283 29.484 29.700 0.112 0.000 0.743 656 E HN 0.516 nan 8.360 nan 0.000 0.453 657 S N 0.001 115.799 115.700 0.163 0.000 2.368 657 S HA -0.125 4.023 4.470 -0.537 0.000 0.224 657 S C 1.455 176.173 174.600 0.196 0.000 1.029 657 S CA 1.008 59.304 58.200 0.160 0.000 0.988 657 S CB -0.424 62.875 63.200 0.166 0.000 0.838 657 S HN 0.395 nan 8.310 nan 0.000 0.462 658 F N 2.314 122.334 119.950 0.117 0.000 2.171 658 F HA -0.085 4.120 4.527 -0.537 0.000 0.300 658 F C 1.828 177.723 175.800 0.159 0.000 1.090 658 F CA 1.005 59.093 58.000 0.146 0.000 1.293 658 F CB -0.216 38.853 39.000 0.115 0.000 1.013 658 F HN 0.102 nan 8.300 nan 0.000 0.486 659 I N 0.641 121.276 120.570 0.107 0.000 2.226 659 I HA -0.279 3.568 4.170 -0.537 0.000 0.245 659 I C 2.390 178.472 176.117 -0.058 0.000 1.100 659 I CA 1.482 62.787 61.300 0.009 0.000 1.374 659 I CB -1.289 36.775 38.000 0.106 0.000 1.057 659 I HN 0.204 nan 8.210 nan 0.000 0.413 660 K N 0.302 120.705 120.400 0.004 0.000 2.026 660 K HA -0.279 3.718 4.320 -0.537 0.000 0.208 660 K C 2.370 178.960 176.600 -0.017 0.000 1.048 660 K CA 1.782 58.073 56.287 0.006 0.000 0.929 660 K CB -0.277 32.249 32.500 0.044 0.000 0.713 660 K HN 0.285 nan 8.250 nan 0.000 0.439 661 H N 0.462 119.453 119.070 -0.131 0.000 2.321 661 H HA -0.136 4.098 4.556 -0.537 0.000 0.300 661 H C 2.058 177.248 175.328 -0.229 0.000 1.087 661 H CA 2.460 58.412 56.048 -0.161 0.000 1.319 661 H CB -0.191 29.468 29.762 -0.172 0.000 1.379 661 H HN 0.259 nan 8.280 nan 0.000 0.501 662 M N 0.182 119.464 119.600 -0.530 0.000 2.108 662 M HA -0.193 3.964 4.480 -0.537 0.000 0.261 662 M C 1.878 178.106 176.300 -0.120 0.000 1.066 662 M CA 2.216 57.246 55.300 -0.450 0.000 1.107 662 M CB -0.085 32.239 32.600 -0.461 0.000 1.356 662 M HN 0.447 nan 8.290 nan 0.000 0.406 663 E N 0.330 120.467 120.200 -0.105 0.000 2.085 663 E HA -0.208 3.820 4.350 -0.537 0.000 0.194 663 E C 1.740 178.329 176.600 -0.020 0.000 0.994 663 E CA 1.495 57.873 56.400 -0.037 0.000 0.801 663 E CB -0.213 29.455 29.700 -0.052 0.000 0.743 663 E HN 0.579 nan 8.360 nan 0.000 0.453 664 N N 0.862 119.517 118.700 -0.075 0.000 2.069 664 N HA -0.177 4.241 4.740 -0.537 0.000 0.191 664 N C 1.661 177.115 175.510 -0.094 0.000 1.031 664 N CA 1.030 54.041 53.050 -0.065 0.000 0.852 664 N CB -0.201 38.255 38.487 -0.053 0.000 1.018 664 N HN 0.178 nan 8.380 nan 0.000 0.423 665 E N 0.085 120.152 120.200 -0.222 0.000 2.077 665 E HA -0.132 3.896 4.350 -0.537 0.000 0.193 665 E C 2.010 178.503 176.600 -0.177 0.000 0.989 665 E CA 0.732 56.971 56.400 -0.267 0.000 0.800 665 E CB -0.476 28.934 29.700 -0.483 0.000 0.746 665 E HN 0.494 nan 8.360 nan 0.000 0.452 666 Y N 1.562 121.768 120.300 -0.157 0.000 2.165 666 Y HA -0.234 3.994 4.550 -0.537 0.000 0.286 666 Y C 2.671 178.527 175.900 -0.072 0.000 1.155 666 Y CA 2.210 60.254 58.100 -0.094 0.000 1.164 666 Y CB -0.152 38.263 38.460 -0.076 0.000 0.978 666 Y HN 0.116 nan 8.280 nan 0.000 0.513 667 R N -0.394 120.158 120.500 0.085 0.000 2.093 667 R HA -0.085 3.933 4.340 -0.537 0.000 0.224 667 R C 2.244 178.546 176.300 0.003 0.000 1.101 667 R CA 1.597 57.721 56.100 0.040 0.000 0.979 667 R CB -1.408 28.908 30.300 0.027 0.000 0.877 667 R HN 0.491 nan 8.270 nan 0.000 0.441 668 C N -1.063 118.227 119.300 -0.017 0.000 2.504 668 C HA 0.360 4.498 4.460 -0.537 0.000 0.279 668 C C 2.343 177.308 174.990 -0.042 0.000 1.358 668 C CA -0.068 58.939 59.018 -0.020 0.000 1.747 668 C CB -0.309 27.430 27.740 -0.002 0.000 2.037 668 C HN 0.531 nan 8.230 nan 0.000 0.503 669 R N 0.024 120.475 120.500 -0.082 0.000 2.419 669 R HA 0.303 4.321 4.340 -0.537 0.000 0.235 669 R C 1.596 177.810 176.300 -0.143 0.000 0.899 669 R CA 0.869 56.902 56.100 -0.112 0.000 1.048 669 R CB 0.414 30.621 30.300 -0.154 0.000 1.182 669 R HN 0.681 nan 8.270 nan 0.000 0.544 670 G N -0.069 108.642 108.800 -0.148 0.000 2.157 670 G HA2 -0.188 3.450 3.960 -0.537 0.000 0.248 670 G HA3 -0.188 3.450 3.960 -0.537 0.000 0.248 670 G C 0.156 174.859 174.900 -0.329 0.000 0.979 670 G CA 0.099 45.096 45.100 -0.171 0.000 0.650 670 G HN 0.790 nan 8.290 nan 0.000 0.529 671 G N -2.428 106.040 108.800 -0.553 0.000 2.337 671 G HA2 0.527 4.165 3.960 -0.537 0.000 0.298 671 G HA3 0.527 4.165 3.960 -0.537 0.000 0.298 671 G C -0.907 173.585 174.900 -0.680 0.000 1.335 671 G CA 0.395 44.887 45.100 -1.014 0.000 0.875 671 G HN 1.822 nan 8.290 nan 0.000 0.579 672 C N 2.318 121.278 119.300 -0.568 0.000 3.102 672 C HA 0.631 4.769 4.460 -0.537 0.000 0.363 672 C C -2.498 172.376 174.990 -0.193 0.000 1.048 672 C CA -1.160 57.681 59.018 -0.295 0.000 1.330 672 C CB 0.572 28.166 27.740 -0.243 0.000 1.771 672 C HN 0.685 nan 8.230 nan 0.000 0.526 673 P HA 0.399 nan 4.420 nan 0.000 0.267 673 P C -0.557 176.627 177.300 -0.194 0.000 1.205 673 P CA 0.672 63.380 63.100 -0.654 0.000 0.765 673 P CB 1.067 32.130 31.700 -1.061 0.000 0.828 674 A N 2.272 125.051 122.820 -0.069 0.000 2.547 674 A HA 0.421 4.419 4.320 -0.537 0.000 0.297 674 A C -1.286 176.347 177.584 0.080 0.000 1.056 674 A CA -0.552 51.531 52.037 0.076 0.000 0.688 674 A CB 1.355 20.531 19.000 0.292 0.000 1.282 674 A HN 0.447 nan 8.150 nan 0.000 0.400 675 D N 1.722 122.159 120.400 0.062 0.000 2.454 675 D HA 0.173 4.491 4.640 -0.537 0.000 0.225 675 D C 0.721 177.159 176.300 0.231 0.000 1.081 675 D CA -0.492 53.581 54.000 0.122 0.000 0.864 675 D CB 0.415 41.225 40.800 0.017 0.000 1.040 675 D HN 0.586 nan 8.370 nan 0.000 0.517 676 W N 4.042 125.381 121.300 0.066 0.000 2.342 676 W HA -0.240 4.098 4.660 -0.537 0.000 0.297 676 W C 1.597 178.158 176.519 0.071 0.000 1.213 676 W CA 1.065 58.438 57.345 0.047 0.000 1.251 676 W CB 0.103 29.568 29.460 0.007 0.000 1.136 676 W HN 0.303 nan 8.180 nan 0.000 0.526 677 V N -0.322 119.910 119.914 0.530 0.000 2.380 677 V HA -0.323 3.475 4.120 -0.537 0.000 0.251 677 V C 1.513 177.740 176.094 0.221 0.000 1.063 677 V CA 2.180 64.736 62.300 0.425 0.000 1.055 677 V CB -0.920 31.161 31.823 0.431 0.000 0.657 677 V HN 0.310 nan 8.190 nan 0.000 0.455 678 W N -1.656 119.643 121.300 -0.002 0.000 2.762 678 W HA 0.264 4.601 4.660 -0.539 0.000 0.265 678 W C 2.149 178.575 176.519 -0.155 0.000 1.263 678 W CA -0.156 57.155 57.345 -0.056 0.000 1.411 678 W CB -0.129 29.320 29.460 -0.019 0.000 1.065 678 W HN 0.071 nan 8.180 nan 0.000 0.609 679 I N -0.035 120.527 120.570 -0.014 0.000 2.353 679 I HA -0.069 3.779 4.170 -0.537 0.000 0.248 679 I C 0.606 176.542 176.117 -0.302 0.000 1.119 679 I CA 0.817 61.977 61.300 -0.233 0.000 1.417 679 I CB -1.409 36.388 38.000 -0.339 0.000 1.078 679 I HN -0.407 nan 8.210 nan 0.000 0.421 680 V N 3.975 123.618 119.914 -0.451 0.000 2.479 680 V HA 0.084 3.882 4.120 -0.537 0.000 0.281 680 V C -1.897 174.024 176.094 -0.287 0.000 1.031 680 V CA -1.056 60.948 62.300 -0.493 0.000 1.038 680 V CB 0.082 31.317 31.823 -0.981 0.000 0.981 680 V HN 0.112 nan 8.190 nan 0.000 0.478 681 P HA 0.110 nan 4.420 nan 0.000 0.269 681 P C -1.890 175.288 177.300 -0.203 0.000 1.217 681 P CA -0.962 62.023 63.100 -0.191 0.000 0.783 681 P CB 0.093 31.684 31.700 -0.181 0.000 0.898 682 P HA 0.044 nan 4.420 nan 0.000 0.249 682 P C -0.045 177.148 177.300 -0.179 0.000 1.229 682 P CA 0.996 63.986 63.100 -0.185 0.000 0.788 682 P CB 0.042 31.628 31.700 -0.190 0.000 1.072 683 M N -4.849 114.606 119.600 -0.242 0.000 2.631 683 M HA 0.550 4.708 4.480 -0.537 0.000 0.288 683 M C -0.201 175.990 176.300 -0.181 0.000 1.260 683 M CA -0.708 54.469 55.300 -0.205 0.000 0.842 683 M CB 1.859 34.318 32.600 -0.235 0.000 1.743 683 M HN -0.389 nan 8.290 nan 0.000 0.461 684 S N 0.282 115.931 115.700 -0.083 0.000 3.521 684 S HA -0.180 3.968 4.470 -0.537 0.000 0.362 684 S C 1.086 175.672 174.600 -0.023 0.000 1.044 684 S CA 0.833 59.026 58.200 -0.012 0.000 1.091 684 S CB -1.899 61.366 63.200 0.109 0.000 0.908 684 S HN 1.163 nan 8.310 nan 0.000 0.473 685 G N 1.401 110.167 108.800 -0.058 0.000 2.491 685 G HA2 -0.284 3.353 3.960 -0.537 0.000 0.218 685 G HA3 -0.284 3.353 3.960 -0.537 0.000 0.218 685 G C 1.407 176.251 174.900 -0.094 0.000 1.180 685 G CA 1.375 46.470 45.100 -0.009 0.000 0.774 685 G HN 0.721 nan 8.290 nan 0.000 0.562 686 S N 0.533 115.936 115.700 -0.496 0.000 2.419 686 S HA -0.067 4.080 4.470 -0.537 0.000 0.233 686 S C 2.243 176.771 174.600 -0.121 0.000 1.016 686 S CA 1.205 58.911 58.200 -0.823 0.000 0.974 686 S CB -0.349 62.361 63.200 -0.817 0.000 0.786 686 S HN 0.570 nan 8.310 nan 0.000 0.492 687 I N 0.731 121.294 120.570 -0.011 0.000 3.684 687 I HA 0.235 4.083 4.170 -0.537 0.000 0.304 687 I C 0.553 176.785 176.117 0.192 0.000 1.278 687 I CA -0.142 61.222 61.300 0.107 0.000 1.272 687 I CB -0.536 37.527 38.000 0.106 0.000 1.029 687 I HN 0.165 nan 8.210 nan 0.000 0.458 688 T N -1.531 113.134 114.554 0.186 0.000 2.929 688 T HA 0.458 4.486 4.350 -0.537 0.000 0.284 688 T C -1.642 173.201 174.700 0.237 0.000 1.014 688 T CA -1.876 60.346 62.100 0.203 0.000 1.051 688 T CB 1.551 70.499 68.868 0.132 0.000 1.028 688 T HN -0.049 nan 8.240 nan 0.000 0.485 689 P HA 0.038 nan 4.420 nan 0.000 0.241 689 P C 1.510 178.968 177.300 0.263 0.000 1.191 689 P CA 0.285 63.529 63.100 0.240 0.000 0.771 689 P CB -0.232 31.578 31.700 0.182 0.000 0.929 690 V N -5.026 115.018 119.914 0.217 0.000 2.951 690 V HA -0.040 3.757 4.120 -0.537 0.000 0.255 690 V C 2.256 178.440 176.094 0.151 0.000 1.088 690 V CA 0.436 62.838 62.300 0.170 0.000 1.109 690 V CB -1.938 29.915 31.823 0.050 0.000 0.724 690 V HN -0.130 nan 8.190 nan 0.000 0.471 691 F N 2.340 122.304 119.950 0.024 0.000 2.126 691 F HA -0.154 4.050 4.527 -0.538 0.000 0.299 691 F C 2.170 178.122 175.800 0.254 0.000 1.096 691 F CA 2.375 60.395 58.000 0.033 0.000 1.255 691 F CB -0.207 38.739 39.000 -0.090 0.000 0.997 691 F HN 0.283 nan 8.300 nan 0.000 0.479 692 H N -1.477 117.927 119.070 0.558 0.000 2.526 692 H HA 0.153 4.387 4.556 -0.537 0.000 0.274 692 H C 0.069 175.649 175.328 0.420 0.000 0.999 692 H CA 0.020 56.361 56.048 0.490 0.000 1.157 692 H CB -0.126 29.911 29.762 0.458 0.000 1.407 692 H HN 0.127 nan 8.280 nan 0.000 0.568 693 Q N 1.949 122.019 119.800 0.449 0.000 2.360 693 Q HA 0.126 4.144 4.340 -0.537 0.000 0.254 693 Q C -0.645 175.582 176.000 0.380 0.000 0.975 693 Q CA -0.399 55.612 55.803 0.348 0.000 0.912 693 Q CB 0.469 29.382 28.738 0.292 0.000 1.212 693 Q HN 0.347 nan 8.270 nan 0.000 0.452 694 E N 3.687 124.061 120.200 0.291 0.000 2.414 694 E HA 0.141 4.169 4.350 -0.537 0.000 0.263 694 E C -0.444 176.296 176.600 0.234 0.000 1.000 694 E CA 0.451 56.991 56.400 0.233 0.000 0.914 694 E CB 0.706 30.519 29.700 0.188 0.000 0.948 694 E HN 0.608 nan 8.360 nan 0.000 0.444 695 M N 2.406 122.152 119.600 0.243 0.000 2.644 695 M HA 0.444 4.601 4.480 -0.537 0.000 0.304 695 M C -0.912 175.509 176.300 0.201 0.000 1.215 695 M CA -0.771 54.685 55.300 0.259 0.000 0.871 695 M CB 1.648 34.439 32.600 0.319 0.000 1.740 695 M HN 0.231 nan 8.290 nan 0.000 0.464 696 L N 1.387 122.738 121.223 0.214 0.000 2.341 696 L HA 0.503 4.521 4.340 -0.537 0.000 0.278 696 L C -0.564 176.396 176.870 0.151 0.000 1.005 696 L CA -0.441 54.526 54.840 0.212 0.000 0.818 696 L CB 1.655 43.893 42.059 0.299 0.000 1.259 696 L HN 0.698 nan 8.230 nan 0.000 0.418 697 N N 2.987 121.770 118.700 0.139 0.000 2.424 697 N HA 0.537 4.954 4.740 -0.537 0.000 0.271 697 N C -1.691 173.901 175.510 0.137 0.000 0.985 697 N CA -0.370 52.699 53.050 0.032 0.000 0.921 697 N CB 1.213 39.727 38.487 0.044 0.000 1.149 697 N HN 0.511 nan 8.380 nan 0.000 0.492 698 Y N 0.396 120.709 120.300 0.020 0.000 2.689 698 Y HA 0.510 4.738 4.550 -0.537 0.000 0.333 698 Y C -1.363 174.534 175.900 -0.005 0.000 1.208 698 Y CA -1.351 56.758 58.100 0.015 0.000 1.055 698 Y CB 0.820 39.301 38.460 0.034 0.000 1.304 698 Y HN 0.159 nan 8.280 nan 0.000 0.455 699 R N 2.490 123.104 120.500 0.189 0.000 2.288 699 R HA 0.569 4.587 4.340 -0.537 0.000 0.326 699 R C -1.425 174.938 176.300 0.105 0.000 0.959 699 R CA -0.596 55.544 56.100 0.068 0.000 0.834 699 R CB 1.473 31.797 30.300 0.039 0.000 1.157 699 R HN 0.744 nan 8.270 nan 0.000 0.470 700 L N 1.874 123.129 121.223 0.054 0.000 2.331 700 L HA 0.525 4.543 4.340 -0.537 0.000 0.275 700 L C 0.789 177.659 176.870 -0.000 0.000 1.022 700 L CA -0.822 54.048 54.840 0.050 0.000 0.812 700 L CB 2.003 44.089 42.059 0.045 0.000 1.257 700 L HN 0.600 nan 8.230 nan 0.000 0.435 701 T N -0.954 113.610 114.554 0.017 0.000 2.940 701 T HA 0.595 4.622 4.350 -0.537 0.000 0.288 701 T C -2.647 172.086 174.700 0.054 0.000 1.033 701 T CA -2.272 59.830 62.100 0.003 0.000 1.033 701 T CB 1.684 70.561 68.868 0.014 0.000 1.079 701 T HN 0.189 nan 8.240 nan 0.000 0.496 702 P HA 0.296 nan 4.420 nan 0.000 0.269 702 P C -0.563 176.629 177.300 -0.180 0.000 1.217 702 P CA -0.179 62.870 63.100 -0.086 0.000 0.783 702 P CB 0.454 32.088 31.700 -0.110 0.000 0.898 703 S N 0.145 115.687 115.700 -0.264 0.000 2.579 703 S HA 0.647 4.795 4.470 -0.537 0.000 0.272 703 S C -1.229 173.118 174.600 -0.421 0.000 1.141 703 S CA -0.830 57.195 58.200 -0.292 0.000 0.843 703 S CB 0.711 63.826 63.200 -0.141 0.000 1.122 703 S HN 0.121 nan 8.310 nan 0.000 0.468 704 F N 1.409 121.279 119.950 -0.134 0.000 2.408 704 F HA 0.602 4.806 4.527 -0.538 0.000 0.344 704 F C 0.918 176.608 175.800 -0.184 0.000 1.112 704 F CA -0.267 57.651 58.000 -0.137 0.000 1.096 704 F CB 1.199 40.087 39.000 -0.186 0.000 1.129 704 F HN 0.486 nan 8.300 nan 0.000 0.486 705 E N 2.177 122.402 120.200 0.041 0.000 2.312 705 E HA 0.264 4.292 4.350 -0.537 0.000 0.267 705 E C -1.181 175.358 176.600 -0.102 0.000 0.894 705 E CA -0.944 55.400 56.400 -0.094 0.000 0.773 705 E CB 1.897 31.584 29.700 -0.021 0.000 1.241 705 E HN 0.472 nan 8.360 nan 0.000 0.432 706 Y N 1.038 121.359 120.300 0.034 0.000 2.379 706 Y HA 0.087 4.314 4.550 -0.539 0.000 0.337 706 Y C 1.170 177.065 175.900 -0.007 0.000 1.238 706 Y CA 0.049 58.155 58.100 0.011 0.000 1.405 706 Y CB 0.745 39.203 38.460 -0.003 0.000 1.310 706 Y HN 0.285 nan 8.280 nan 0.000 0.569 707 Q N 1.919 121.811 119.800 0.153 0.000 2.456 707 Q HA 0.573 4.590 4.340 -0.537 0.000 0.284 707 Q C -3.062 172.905 176.000 -0.054 0.000 1.061 707 Q CA -2.455 53.367 55.803 0.031 0.000 0.799 707 Q CB 1.918 30.658 28.738 0.003 0.000 1.445 707 Q HN 0.302 nan 8.270 nan 0.000 0.411 708 P HA 0.097 nan 4.420 nan 0.000 0.271 708 P C -0.750 176.330 177.300 -0.367 0.000 1.218 708 P CA -0.110 62.868 63.100 -0.204 0.000 0.780 708 P CB 0.410 32.003 31.700 -0.179 0.000 0.901 709 D N 3.408 123.482 120.400 -0.543 0.000 2.525 709 D HA -0.032 4.285 4.640 -0.537 0.000 0.235 709 D C -1.121 174.494 176.300 -1.143 0.000 1.137 709 D CA -0.669 52.708 54.000 -1.038 0.000 0.868 709 D CB 0.345 40.209 40.800 -1.560 0.000 1.180 709 D HN 0.278 nan 8.370 nan 0.000 0.465 710 P HA -0.100 nan 4.420 nan 0.000 0.221 710 P C 1.370 178.094 177.300 -0.960 0.000 1.150 710 P CA 0.878 63.320 63.100 -1.098 0.000 0.800 710 P CB -0.108 30.615 31.700 -1.627 0.000 0.787 711 W N 0.465 121.322 121.300 -0.738 0.000 2.465 711 W HA 0.058 4.392 4.660 -0.543 0.000 0.268 711 W C 1.317 177.845 176.519 0.016 0.000 1.242 711 W CA 0.421 57.639 57.345 -0.211 0.000 1.248 711 W CB -2.160 27.348 29.460 0.080 0.000 1.118 711 W HN -0.169 nan 8.180 nan 0.000 0.587 712 N N 0.324 118.925 118.700 -0.165 0.000 2.409 712 N HA -0.040 4.377 4.740 -0.537 0.000 0.179 712 N C 1.203 176.696 175.510 -0.028 0.000 1.032 712 N CA 1.795 54.825 53.050 -0.033 0.000 0.898 712 N CB -0.245 38.158 38.487 -0.140 0.000 0.971 712 N HN 0.271 nan 8.380 nan 0.000 0.441 713 T N -1.156 113.342 114.554 -0.094 0.000 3.056 713 T HA -0.009 4.019 4.350 -0.537 0.000 0.241 713 T C 0.439 175.143 174.700 0.007 0.000 1.006 713 T CA -0.155 61.908 62.100 -0.062 0.000 1.115 713 T CB -0.061 68.731 68.868 -0.126 0.000 0.939 713 T HN 0.199 nan 8.240 nan 0.000 0.462 714 H N 3.102 122.111 119.070 -0.101 0.000 3.064 714 H HA 0.206 4.442 4.556 -0.533 0.000 0.329 714 H C -0.251 175.044 175.328 -0.054 0.000 1.020 714 H CA -0.342 55.643 56.048 -0.106 0.000 1.402 714 H CB 0.275 29.964 29.762 -0.122 0.000 1.379 714 H HN 0.054 nan 8.280 nan 0.000 0.594 715 V N 3.951 123.502 119.914 -0.604 0.000 2.333 715 V HA 0.244 4.042 4.120 -0.537 0.000 0.274 715 V C 0.052 175.734 176.094 -0.688 0.000 1.028 715 V CA -1.137 60.911 62.300 -0.419 0.000 0.851 715 V CB -0.289 31.407 31.823 -0.212 0.000 1.000 715 V HN 0.627 nan 8.190 nan 0.000 0.456 716 W N 0.000 121.114 121.300 -0.310 0.000 2.388 716 W HA 0.000 4.333 4.660 -0.545 0.000 0.303 716 W CA 0.000 57.264 57.345 -0.135 0.000 1.226 716 W CB 0.000 29.481 29.460 0.035 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535