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 3jx3_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP 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 MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.407 176.300 0.178 0.000 0.893 299 R CA 0.000 56.202 56.100 0.170 0.000 0.921 299 R CB 0.000 30.384 30.300 0.141 0.000 0.687 300 F N 2.444 122.463 119.950 0.116 0.000 2.404 300 F HA 0.540 5.544 4.527 0.796 0.000 0.345 300 F C -0.165 175.696 175.800 0.102 0.000 1.110 300 F CA -0.263 57.814 58.000 0.128 0.000 1.130 300 F CB 1.362 40.396 39.000 0.057 0.000 1.129 300 F HN -0.028 nan 8.300 nan 0.000 0.500 301 L N 4.308 125.677 121.223 0.243 0.000 2.381 301 L HA 0.501 5.318 4.340 0.796 0.000 0.268 301 L C -0.556 176.389 176.870 0.125 0.000 0.997 301 L CA -0.965 53.930 54.840 0.093 0.000 0.818 301 L CB 2.123 44.108 42.059 -0.124 0.000 1.310 301 L HN 0.472 nan 8.230 nan 0.000 0.416 302 K N 2.470 122.916 120.400 0.078 0.000 2.164 302 K HA 0.644 5.442 4.320 0.796 0.000 0.258 302 K C -0.994 175.619 176.600 0.022 0.000 0.951 302 K CA -0.702 55.615 56.287 0.050 0.000 0.844 302 K CB 2.744 35.254 32.500 0.018 0.000 1.099 302 K HN 0.394 nan 8.250 nan 0.000 0.435 303 V N -0.680 119.219 119.914 -0.024 0.000 2.555 303 V HA 0.540 5.138 4.120 0.796 0.000 0.302 303 V C -0.564 175.466 176.094 -0.108 0.000 1.038 303 V CA -0.993 61.283 62.300 -0.039 0.000 0.887 303 V CB 1.564 33.362 31.823 -0.042 0.000 0.991 303 V HN 0.739 nan 8.190 nan 0.000 0.434 304 K N 3.493 123.833 120.400 -0.099 0.000 2.221 304 K HA 0.431 5.228 4.320 0.796 0.000 0.258 304 K C -0.622 175.870 176.600 -0.179 0.000 0.944 304 K CA -0.646 55.489 56.287 -0.252 0.000 0.823 304 K CB 1.517 33.699 32.500 -0.530 0.000 1.113 304 K HN 0.912 nan 8.250 nan 0.000 0.431 305 N N 3.953 122.552 118.700 -0.168 0.000 2.422 305 N HA 0.085 5.302 4.740 0.796 0.000 0.266 305 N C -0.397 175.074 175.510 -0.066 0.000 1.007 305 N CA -0.270 52.779 53.050 -0.003 0.000 0.941 305 N CB 0.528 39.035 38.487 0.034 0.000 1.115 305 N HN 0.685 nan 8.380 nan 0.000 0.492 306 W N 1.978 123.360 121.300 0.136 0.000 3.256 306 W HA 0.198 5.335 4.660 0.795 0.000 0.269 306 W C 1.977 178.558 176.519 0.102 0.000 1.310 306 W CA -0.262 57.157 57.345 0.123 0.000 1.673 306 W CB 0.442 29.997 29.460 0.160 0.000 1.115 306 W HN 0.664 nan 8.180 nan 0.000 0.686 307 E N -0.215 120.126 120.200 0.235 0.000 2.201 307 E HA -0.101 4.727 4.350 0.796 0.000 0.193 307 E C 1.841 178.460 176.600 0.031 0.000 0.957 307 E CA 1.674 58.110 56.400 0.059 0.000 0.858 307 E CB 0.172 29.819 29.700 -0.089 0.000 0.816 307 E HN 0.202 nan 8.360 nan 0.000 0.475 308 T N -2.799 111.771 114.554 0.027 0.000 3.001 308 T HA 0.126 4.953 4.350 0.796 0.000 0.251 308 T C 0.422 175.097 174.700 -0.041 0.000 1.040 308 T CA 0.426 62.522 62.100 -0.006 0.000 0.985 308 T CB 0.358 69.225 68.868 -0.001 0.000 1.011 308 T HN 0.009 nan 8.240 nan 0.000 0.509 309 D N 0.121 120.472 120.400 -0.082 0.000 2.978 309 D HA -0.131 4.986 4.640 0.796 0.000 0.205 309 D C 0.021 176.228 176.300 -0.155 0.000 1.093 309 D CA 0.688 54.595 54.000 -0.154 0.000 1.006 309 D CB -1.911 38.821 40.800 -0.112 0.000 1.116 309 D HN 0.468 nan 8.370 nan 0.000 0.419 310 V N 1.019 120.866 119.914 -0.113 0.000 2.599 310 V HA 0.130 4.727 4.120 0.796 0.000 0.300 310 V C 0.912 176.917 176.094 -0.148 0.000 1.034 310 V CA 0.126 62.361 62.300 -0.108 0.000 1.115 310 V CB 1.466 33.242 31.823 -0.077 0.000 0.934 310 V HN -0.018 nan 8.190 nan 0.000 0.485 311 V N 6.992 126.822 119.914 -0.140 0.000 2.409 311 V HA 0.501 5.099 4.120 0.796 0.000 0.291 311 V C -0.157 175.857 176.094 -0.134 0.000 1.020 311 V CA -0.490 61.720 62.300 -0.149 0.000 0.848 311 V CB 1.535 33.279 31.823 -0.132 0.000 0.990 311 V HN 0.625 nan 8.190 nan 0.000 0.430 312 L N 3.417 124.525 121.223 -0.191 0.000 2.334 312 L HA 0.681 5.498 4.340 0.796 0.000 0.273 312 L C 0.109 176.947 176.870 -0.053 0.000 1.013 312 L CA -0.425 54.286 54.840 -0.215 0.000 0.816 312 L CB 2.337 43.998 42.059 -0.664 0.000 1.278 312 L HN 0.528 nan 8.230 nan 0.000 0.431 313 T N 0.279 114.911 114.554 0.132 0.000 2.758 313 T HA 0.180 5.007 4.350 0.796 0.000 0.285 313 T C -0.686 174.251 174.700 0.395 0.000 0.981 313 T CA -0.428 61.817 62.100 0.241 0.000 0.965 313 T CB 1.120 70.128 68.868 0.233 0.000 0.927 313 T HN 0.446 nan 8.240 nan 0.000 0.448 314 D N 2.537 123.165 120.400 0.380 0.000 2.317 314 D HA 0.182 5.299 4.640 0.796 0.000 0.234 314 D C 0.904 177.289 176.300 0.142 0.000 1.112 314 D CA -0.314 53.878 54.000 0.319 0.000 0.840 314 D CB 1.497 42.524 40.800 0.379 0.000 1.078 314 D HN 0.627 nan 8.370 nan 0.000 0.486 315 T N 1.063 115.579 114.554 -0.063 0.000 2.971 315 T HA -0.031 4.796 4.350 0.796 0.000 0.252 315 T C 1.829 176.283 174.700 -0.410 0.000 1.022 315 T CA -0.226 61.668 62.100 -0.342 0.000 0.980 315 T CB 0.109 68.754 68.868 -0.372 0.000 1.044 315 T HN 0.258 nan 8.240 nan 0.000 0.501 316 L N 2.942 124.011 121.223 -0.256 0.000 2.201 316 L HA -0.042 4.775 4.340 0.796 0.000 0.212 316 L C 2.626 179.263 176.870 -0.389 0.000 1.105 316 L CA 1.801 56.500 54.840 -0.235 0.000 0.775 316 L CB -0.844 41.161 42.059 -0.090 0.000 0.913 316 L HN 0.577 nan 8.230 nan 0.000 0.440 317 H N -0.938 117.721 119.070 -0.684 0.000 2.457 317 H HA -0.168 4.865 4.556 0.796 0.000 0.297 317 H C 1.906 176.913 175.328 -0.534 0.000 1.092 317 H CA 1.699 57.069 56.048 -1.130 0.000 1.309 317 H CB -0.753 28.302 29.762 -1.178 0.000 1.382 317 H HN 0.442 nan 8.280 nan 0.000 0.535 318 L N 0.711 121.331 121.223 -1.005 0.000 2.191 318 L HA -0.105 4.713 4.340 0.796 0.000 0.212 318 L C 1.972 178.648 176.870 -0.322 0.000 1.103 318 L CA 1.256 55.734 54.840 -0.604 0.000 0.769 318 L CB -0.292 41.407 42.059 -0.599 0.000 0.908 318 L HN 0.165 nan 8.230 nan 0.000 0.438 319 K N -0.054 120.179 120.400 -0.279 0.000 2.546 319 K HA 0.067 4.864 4.320 0.796 0.000 0.198 319 K C 0.774 177.326 176.600 -0.079 0.000 1.028 319 K CA -0.147 56.052 56.287 -0.147 0.000 1.150 319 K CB 0.119 32.549 32.500 -0.116 0.000 0.876 319 K HN 0.120 nan 8.250 nan 0.000 0.508 320 S N -0.239 115.404 115.700 -0.096 0.000 2.584 320 S HA 0.121 5.068 4.470 0.796 0.000 0.273 320 S C 0.763 175.371 174.600 0.014 0.000 1.311 320 S CA -0.218 57.987 58.200 0.008 0.000 1.034 320 S CB 1.508 64.719 63.200 0.018 0.000 0.939 320 S HN 0.155 nan 8.310 nan 0.000 0.513 321 T N 3.463 118.044 114.554 0.045 0.000 3.330 321 T HA 0.352 5.180 4.350 0.796 0.000 0.240 321 T C 0.450 175.171 174.700 0.036 0.000 0.988 321 T CA -0.102 62.016 62.100 0.030 0.000 1.253 321 T CB -0.619 68.265 68.868 0.027 0.000 1.163 321 T HN 0.597 nan 8.240 nan 0.000 0.382 322 L N 2.265 123.513 121.223 0.042 0.000 2.472 322 L HA 0.243 5.060 4.340 0.796 0.000 0.273 322 L C 0.469 177.365 176.870 0.044 0.000 1.254 322 L CA 0.132 54.995 54.840 0.038 0.000 0.823 322 L CB 0.096 42.176 42.059 0.034 0.000 1.096 322 L HN 0.380 nan 8.230 nan 0.000 0.521 323 E N -0.696 119.526 120.200 0.037 0.000 2.214 323 E HA 0.172 4.999 4.350 0.796 0.000 0.274 323 E C 0.364 176.987 176.600 0.039 0.000 0.977 323 E CA -0.029 56.394 56.400 0.038 0.000 0.827 323 E CB 1.496 31.215 29.700 0.031 0.000 1.130 323 E HN 0.709 nan 8.360 nan 0.000 0.394 324 T N -1.131 113.449 114.554 0.043 0.000 3.043 324 T HA 0.140 4.967 4.350 0.796 0.000 0.263 324 T C 1.454 176.172 174.700 0.030 0.000 1.094 324 T CA 0.457 62.581 62.100 0.040 0.000 1.127 324 T CB 0.035 68.933 68.868 0.051 0.000 0.905 324 T HN 0.802 nan 8.240 nan 0.000 0.490 325 G N 0.452 109.271 108.800 0.031 0.000 2.225 325 G HA2 -0.272 4.166 3.960 0.796 0.000 0.254 325 G HA3 -0.272 4.166 3.960 0.796 0.000 0.254 325 G C 0.304 175.223 174.900 0.032 0.000 0.988 325 G CA -0.066 45.052 45.100 0.029 0.000 0.625 325 G HN 0.761 nan 8.290 nan 0.000 0.527 326 C N 1.440 120.760 119.300 0.033 0.000 2.459 326 C HA 0.844 5.781 4.460 0.796 0.000 0.374 326 C C 1.151 176.160 174.990 0.033 0.000 1.241 326 C CA 0.443 59.480 59.018 0.032 0.000 2.352 326 C CB 0.932 28.688 27.740 0.027 0.000 2.490 326 C HN 0.918 nan 8.230 nan 0.000 0.583 327 T N -0.977 113.600 114.554 0.037 0.000 2.807 327 T HA 0.401 5.229 4.350 0.796 0.000 0.277 327 T C 0.465 175.169 174.700 0.008 0.000 1.006 327 T CA -0.459 61.665 62.100 0.040 0.000 1.006 327 T CB 0.921 69.838 68.868 0.082 0.000 1.274 327 T HN 0.559 nan 8.240 nan 0.000 0.569 328 E N -0.393 119.786 120.200 -0.035 0.000 2.268 328 E HA -0.026 4.801 4.350 0.796 0.000 0.195 328 E C 1.677 178.152 176.600 -0.209 0.000 0.995 328 E CA 1.016 57.332 56.400 -0.141 0.000 0.836 328 E CB -0.189 29.377 29.700 -0.225 0.000 0.763 328 E HN 0.578 nan 8.360 nan 0.000 0.491 329 H N -0.927 118.145 119.070 0.004 0.000 2.562 329 H HA 0.347 5.381 4.556 0.796 0.000 0.267 329 H C 0.233 175.562 175.328 0.001 0.000 0.959 329 H CA 0.398 56.447 56.048 0.002 0.000 1.204 329 H CB 0.968 30.732 29.762 0.004 0.000 1.430 329 H HN 0.115 nan 8.280 nan 0.000 0.545 330 I N 0.327 120.957 120.570 0.099 0.000 2.685 330 I HA 0.153 4.801 4.170 0.796 0.000 0.289 330 I C -1.279 174.860 176.117 0.037 0.000 1.292 330 I CA -0.644 60.693 61.300 0.062 0.000 1.050 330 I CB 1.722 39.761 38.000 0.066 0.000 1.301 330 I HN -0.031 nan 8.210 nan 0.000 0.425 331 C N 7.821 127.134 119.300 0.023 0.000 2.307 331 C HA 0.527 5.464 4.460 0.796 0.000 0.340 331 C C 0.934 175.937 174.990 0.022 0.000 1.275 331 C CA -0.446 58.582 59.018 0.016 0.000 1.811 331 C CB 0.346 28.087 27.740 0.001 0.000 2.372 331 C HN 0.887 nan 8.230 nan 0.000 0.531 332 M N 4.777 124.394 119.600 0.028 0.000 2.475 332 M HA 0.181 5.138 4.480 0.796 0.000 0.283 332 M C 1.935 178.261 176.300 0.043 0.000 1.165 332 M CA 0.144 55.464 55.300 0.034 0.000 0.976 332 M CB 0.035 32.655 32.600 0.033 0.000 1.428 332 M HN 1.020 nan 8.290 nan 0.000 0.495 333 G N 1.333 110.159 108.800 0.043 0.000 2.562 333 G HA2 -0.263 4.175 3.960 0.796 0.000 0.223 333 G HA3 -0.263 4.175 3.960 0.796 0.000 0.223 333 G C 1.457 176.418 174.900 0.102 0.000 1.102 333 G CA 1.704 46.841 45.100 0.063 0.000 0.742 333 G HN 0.589 nan 8.290 nan 0.000 0.587 334 S N -0.623 115.132 115.700 0.091 0.000 2.540 334 S HA 0.366 5.314 4.470 0.796 0.000 0.218 334 S C 0.629 175.298 174.600 0.115 0.000 0.977 334 S CA -0.630 57.642 58.200 0.119 0.000 0.918 334 S CB 0.257 63.508 63.200 0.085 0.000 0.806 334 S HN 0.018 nan 8.310 nan 0.000 0.496 335 I N 2.815 123.439 120.570 0.090 0.000 2.471 335 I HA 0.164 4.812 4.170 0.796 0.000 0.286 335 I C 1.639 177.815 176.117 0.097 0.000 1.079 335 I CA -0.413 60.931 61.300 0.074 0.000 1.398 335 I CB 0.600 38.627 38.000 0.045 0.000 1.403 335 I HN 0.003 nan 8.210 nan 0.000 0.530 336 V N 7.228 127.202 119.914 0.100 0.000 2.358 336 V HA -0.134 4.464 4.120 0.796 0.000 0.246 336 V C 1.030 177.125 176.094 0.001 0.000 1.047 336 V CA 1.420 63.797 62.300 0.129 0.000 1.035 336 V CB -0.351 31.538 31.823 0.110 0.000 0.658 336 V HN 0.536 nan 8.190 nan 0.000 0.452 337 L N 2.287 123.492 121.223 -0.030 0.000 2.417 337 L HA 0.447 5.265 4.340 0.796 0.000 0.259 337 L C -2.256 174.613 176.870 -0.003 0.000 1.023 337 L CA -1.177 53.634 54.840 -0.048 0.000 0.901 337 L CB 1.051 43.062 42.059 -0.079 0.000 1.227 337 L HN 0.212 nan 8.230 nan 0.000 0.454 351 K N 0.284 120.707 120.400 0.038 0.000 2.152 351 K HA -0.112 4.685 4.320 0.796 0.000 0.206 351 K C 0.922 177.561 176.600 0.065 0.000 1.048 351 K CA 2.026 58.342 56.287 0.048 0.000 0.933 351 K CB -0.233 32.282 32.500 0.023 0.000 0.721 351 K HN 0.484 nan 8.250 nan 0.000 0.447 352 D N 0.368 120.799 120.400 0.051 0.000 2.234 352 D HA -0.089 5.029 4.640 0.796 0.000 0.205 352 D C 1.738 178.081 176.300 0.071 0.000 0.962 352 D CA 0.831 54.866 54.000 0.058 0.000 0.855 352 D CB 0.078 40.900 40.800 0.037 0.000 0.951 352 D HN 0.259 nan 8.370 nan 0.000 0.500 353 Q N -0.294 119.542 119.800 0.060 0.000 2.163 353 Q HA 0.046 4.863 4.340 0.796 0.000 0.198 353 Q C 1.778 177.817 176.000 0.066 0.000 0.954 353 Q CA 0.337 56.172 55.803 0.053 0.000 0.851 353 Q CB 0.066 28.826 28.738 0.037 0.000 0.928 353 Q HN 0.196 nan 8.270 nan 0.000 0.459 354 L N 0.132 121.409 121.223 0.089 0.000 2.072 354 L HA -0.063 4.755 4.340 0.796 0.000 0.205 354 L C 2.006 178.946 176.870 0.116 0.000 1.079 354 L CA 1.479 56.385 54.840 0.111 0.000 0.752 354 L CB -0.523 41.620 42.059 0.140 0.000 0.906 354 L HN 0.087 nan 8.230 nan 0.000 0.436 355 F N 1.556 121.502 119.950 -0.006 0.000 2.171 355 F HA -0.050 4.954 4.527 0.795 0.000 0.300 355 F C -0.571 175.219 175.800 -0.017 0.000 1.090 355 F CA 1.229 59.205 58.000 -0.041 0.000 1.293 355 F CB -1.445 37.523 39.000 -0.055 0.000 1.013 355 F HN 0.183 nan 8.300 nan 0.000 0.486 356 P HA -0.167 nan 4.420 nan 0.000 0.217 356 P C 2.112 179.333 177.300 -0.132 0.000 1.150 356 P CA 1.582 64.609 63.100 -0.122 0.000 0.832 356 P CB -0.183 31.515 31.700 -0.004 0.000 0.787 357 L N -0.465 120.722 121.223 -0.060 0.000 2.017 357 L HA -0.154 4.663 4.340 0.796 0.000 0.208 357 L C 2.779 179.654 176.870 0.008 0.000 1.073 357 L CA 1.693 56.531 54.840 -0.003 0.000 0.745 357 L CB -1.324 40.755 42.059 0.032 0.000 0.894 357 L HN -0.059 nan 8.230 nan 0.000 0.432 358 A N 0.300 123.070 122.820 -0.083 0.000 1.865 358 A HA -0.292 4.505 4.320 0.796 0.000 0.217 358 A C 2.379 179.868 177.584 -0.158 0.000 1.191 358 A CA 2.238 54.207 52.037 -0.113 0.000 0.623 358 A CB -0.559 18.170 19.000 -0.451 0.000 0.826 358 A HN 0.344 nan 8.150 nan 0.000 0.444 359 K N -0.295 119.816 120.400 -0.482 0.000 2.032 359 K HA -0.244 4.553 4.320 0.796 0.000 0.209 359 K C 2.121 178.667 176.600 -0.091 0.000 1.048 359 K CA 1.895 57.954 56.287 -0.379 0.000 0.927 359 K CB -0.249 31.920 32.500 -0.551 0.000 0.712 359 K HN 0.614 nan 8.250 nan 0.000 0.441 360 E N -0.465 119.706 120.200 -0.048 0.000 2.070 360 E HA -0.245 4.582 4.350 0.796 0.000 0.197 360 E C 1.898 178.565 176.600 0.110 0.000 1.004 360 E CA 1.599 58.024 56.400 0.042 0.000 0.805 360 E CB -0.233 29.494 29.700 0.046 0.000 0.744 360 E HN 0.414 nan 8.360 nan 0.000 0.451 361 F N 1.042 121.003 119.950 0.018 0.000 2.113 361 F HA -0.118 4.887 4.527 0.797 0.000 0.297 361 F C 1.934 177.792 175.800 0.096 0.000 1.103 361 F CA 1.288 59.332 58.000 0.073 0.000 1.248 361 F CB -0.232 38.824 39.000 0.094 0.000 0.999 361 F HN -0.016 nan 8.300 nan 0.000 0.475 362 L N -0.049 121.146 121.223 -0.046 0.000 2.141 362 L HA -0.172 4.645 4.340 0.796 0.000 0.209 362 L C 2.051 178.927 176.870 0.009 0.000 1.094 362 L CA 1.081 55.893 54.840 -0.046 0.000 0.763 362 L CB -0.813 41.327 42.059 0.135 0.000 0.908 362 L HN 0.072 nan 8.230 nan 0.000 0.437 363 D N 0.087 120.520 120.400 0.055 0.000 2.097 363 D HA -0.215 4.902 4.640 0.796 0.000 0.195 363 D C 2.295 178.635 176.300 0.067 0.000 0.989 363 D CA 1.459 55.550 54.000 0.152 0.000 0.827 363 D CB -0.166 40.813 40.800 0.299 0.000 0.966 363 D HN 0.525 nan 8.370 nan 0.000 0.456 364 Q N -0.651 119.115 119.800 -0.057 0.000 2.167 364 Q HA -0.192 4.625 4.340 0.796 0.000 0.202 364 Q C 2.142 177.943 176.000 -0.332 0.000 0.970 364 Q CA 0.910 56.637 55.803 -0.126 0.000 0.855 364 Q CB -0.670 28.035 28.738 -0.054 0.000 0.911 364 Q HN 0.372 nan 8.270 nan 0.000 0.438 365 Y N 0.870 120.731 120.300 -0.731 0.000 2.114 365 Y HA -0.274 4.754 4.550 0.797 0.000 0.284 365 Y C 1.643 177.096 175.900 -0.745 0.000 1.143 365 Y CA 1.647 59.070 58.100 -1.128 0.000 1.135 365 Y CB -0.469 37.255 38.460 -1.226 0.000 0.980 365 Y HN 0.050 nan 8.280 nan 0.000 0.499 366 Y N -0.707 119.249 120.300 -0.573 0.000 2.274 366 Y HA -0.205 4.822 4.550 0.796 0.000 0.290 366 Y C 3.069 178.755 175.900 -0.356 0.000 1.145 366 Y CA 1.717 59.481 58.100 -0.561 0.000 1.203 366 Y CB -0.771 37.232 38.460 -0.761 0.000 0.984 366 Y HN 0.227 nan 8.280 nan 0.000 0.533 367 S N -0.542 115.109 115.700 -0.083 0.000 2.368 367 S HA -0.202 4.745 4.470 0.796 0.000 0.224 367 S C 2.386 176.881 174.600 -0.175 0.000 1.029 367 S CA 1.533 59.700 58.200 -0.055 0.000 0.988 367 S CB -0.666 62.455 63.200 -0.133 0.000 0.838 367 S HN 0.598 nan 8.310 nan 0.000 0.462 368 S N 2.048 117.580 115.700 -0.279 0.000 2.399 368 S HA -0.076 4.872 4.470 0.796 0.000 0.231 368 S C 1.664 176.098 174.600 -0.276 0.000 1.022 368 S CA 1.142 59.205 58.200 -0.227 0.000 0.983 368 S CB -1.028 62.065 63.200 -0.180 0.000 0.803 368 S HN 0.810 nan 8.310 nan 0.000 0.480 369 I N -2.102 118.186 120.570 -0.471 0.000 3.806 369 I HA 0.413 5.061 4.170 0.796 0.000 0.321 369 I C 0.183 176.172 176.117 -0.214 0.000 1.315 369 I CA -0.528 60.543 61.300 -0.382 0.000 1.148 369 I CB -0.685 36.963 38.000 -0.587 0.000 1.028 369 I HN 0.010 nan 8.210 nan 0.000 0.415 370 K N 1.446 121.757 120.400 -0.149 0.000 3.035 370 K HA -0.205 4.593 4.320 0.796 0.000 0.262 370 K C 0.426 177.021 176.600 -0.008 0.000 1.024 370 K CA 0.709 56.961 56.287 -0.057 0.000 0.748 370 K CB -1.250 31.224 32.500 -0.044 0.000 1.247 370 K HN 0.564 nan 8.250 nan 0.000 0.482 371 R N 0.051 120.557 120.500 0.009 0.000 2.659 371 R HA 0.170 4.988 4.340 0.796 0.000 0.418 371 R C -0.369 176.030 176.300 0.165 0.000 1.076 371 R CA -0.502 55.658 56.100 0.099 0.000 1.093 371 R CB 0.324 30.705 30.300 0.135 0.000 1.400 371 R HN 0.141 nan 8.270 nan 0.000 0.583 372 F N 0.853 120.797 119.950 -0.010 0.000 2.608 372 F HA 0.156 5.160 4.527 0.795 0.000 0.380 372 F C 1.493 177.398 175.800 0.176 0.000 1.083 372 F CA 1.733 59.739 58.000 0.010 0.000 1.266 372 F CB 0.730 39.710 39.000 -0.033 0.000 1.076 372 F HN 0.446 nan 8.300 nan 0.000 0.574 373 G N 3.429 112.151 108.800 -0.130 0.000 2.168 373 G HA2 -0.294 4.144 3.960 0.796 0.000 0.257 373 G HA3 -0.294 4.144 3.960 0.796 0.000 0.257 373 G C 0.278 175.119 174.900 -0.098 0.000 0.997 373 G CA 0.460 45.430 45.100 -0.218 0.000 0.708 373 G HN 1.133 nan 8.290 nan 0.000 0.520 374 S N -1.299 114.387 115.700 -0.022 0.000 2.655 374 S HA 0.583 5.531 4.470 0.796 0.000 0.265 374 S C 1.298 175.854 174.600 -0.073 0.000 1.240 374 S CA 0.334 58.525 58.200 -0.015 0.000 0.986 374 S CB 1.739 64.968 63.200 0.049 0.000 0.985 374 S HN 0.337 nan 8.310 nan 0.000 0.562 375 K N -0.029 120.344 120.400 -0.046 0.000 2.155 375 K HA 0.037 4.835 4.320 0.796 0.000 0.203 375 K C 2.201 178.758 176.600 -0.071 0.000 1.052 375 K CA 0.928 57.175 56.287 -0.067 0.000 0.948 375 K CB -0.756 31.721 32.500 -0.038 0.000 0.728 375 K HN 0.726 nan 8.250 nan 0.000 0.448 376 A N 0.585 123.394 122.820 -0.019 0.000 1.933 376 A HA -0.230 4.567 4.320 0.796 0.000 0.218 376 A C 1.957 179.419 177.584 -0.203 0.000 1.175 376 A CA 1.662 53.708 52.037 0.015 0.000 0.628 376 A CB -0.893 18.213 19.000 0.176 0.000 0.814 376 A HN 0.569 nan 8.150 nan 0.000 0.444 377 H N -1.021 117.683 119.070 -0.610 0.000 2.253 377 H HA -0.176 4.858 4.556 0.796 0.000 0.296 377 H C 2.114 177.053 175.328 -0.647 0.000 1.067 377 H CA 1.792 57.101 56.048 -1.231 0.000 1.245 377 H CB -0.131 29.110 29.762 -0.868 0.000 1.364 377 H HN 0.320 nan 8.280 nan 0.000 0.494 378 M N 0.985 120.290 119.600 -0.492 0.000 2.082 378 M HA -0.189 4.769 4.480 0.796 0.000 0.258 378 M C 1.864 178.018 176.300 -0.243 0.000 1.069 378 M CA 1.297 56.350 55.300 -0.412 0.000 1.102 378 M CB -1.029 31.388 32.600 -0.304 0.000 1.336 378 M HN 0.375 nan 8.290 nan 0.000 0.404 379 D N -0.331 119.965 120.400 -0.174 0.000 2.123 379 D HA -0.171 4.946 4.640 0.796 0.000 0.196 379 D C 2.133 178.392 176.300 -0.069 0.000 0.992 379 D CA 1.243 55.185 54.000 -0.095 0.000 0.833 379 D CB -0.269 40.499 40.800 -0.053 0.000 0.954 379 D HN 0.192 nan 8.370 nan 0.000 0.455 380 R N 0.363 120.811 120.500 -0.088 0.000 2.075 380 R HA -0.047 4.771 4.340 0.796 0.000 0.232 380 R C 2.012 178.311 176.300 -0.000 0.000 1.126 380 R CA 0.650 56.746 56.100 -0.006 0.000 0.963 380 R CB -0.840 29.499 30.300 0.065 0.000 0.858 380 R HN 0.060 nan 8.270 nan 0.000 0.435 381 L N 1.152 122.339 121.223 -0.059 0.000 2.012 381 L HA -0.131 4.687 4.340 0.796 0.000 0.210 381 L C 2.249 179.172 176.870 0.089 0.000 1.073 381 L CA 2.218 57.068 54.840 0.018 0.000 0.748 381 L CB -1.167 40.845 42.059 -0.078 0.000 0.891 381 L HN 0.335 nan 8.230 nan 0.000 0.431 382 E N -0.093 120.100 120.200 -0.011 0.000 2.058 382 E HA -0.273 4.555 4.350 0.796 0.000 0.194 382 E C 2.175 178.754 176.600 -0.034 0.000 0.997 382 E CA 1.818 58.194 56.400 -0.040 0.000 0.801 382 E CB -0.240 29.423 29.700 -0.062 0.000 0.746 382 E HN 0.520 nan 8.360 nan 0.000 0.450 383 E N -0.497 119.698 120.200 -0.007 0.000 2.058 383 E HA -0.184 4.644 4.350 0.796 0.000 0.194 383 E C 2.036 178.650 176.600 0.023 0.000 0.997 383 E CA 1.680 58.087 56.400 0.011 0.000 0.801 383 E CB -0.033 29.686 29.700 0.033 0.000 0.746 383 E HN 0.240 nan 8.360 nan 0.000 0.450 384 V N 1.950 121.886 119.914 0.037 0.000 2.358 384 V HA -0.235 4.363 4.120 0.796 0.000 0.246 384 V C 2.441 178.539 176.094 0.008 0.000 1.047 384 V CA 1.880 64.181 62.300 0.002 0.000 1.035 384 V CB -0.717 31.036 31.823 -0.116 0.000 0.658 384 V HN 0.437 nan 8.190 nan 0.000 0.452 385 N N 0.376 119.081 118.700 0.009 0.000 2.188 385 N HA -0.179 5.039 4.740 0.796 0.000 0.184 385 N C 1.901 177.286 175.510 -0.208 0.000 1.018 385 N CA 1.327 54.193 53.050 -0.306 0.000 0.858 385 N CB 0.012 38.069 38.487 -0.718 0.000 0.989 385 N HN 0.486 nan 8.380 nan 0.000 0.426 386 K N 0.718 121.044 120.400 -0.123 0.000 2.063 386 K HA -0.171 4.627 4.320 0.796 0.000 0.208 386 K C 1.945 178.523 176.600 -0.037 0.000 1.048 386 K CA 1.285 57.524 56.287 -0.080 0.000 0.928 386 K CB -0.106 32.364 32.500 -0.050 0.000 0.713 386 K HN 0.331 nan 8.250 nan 0.000 0.442 387 E N 1.010 121.210 120.200 0.001 0.000 2.072 387 E HA -0.143 4.685 4.350 0.796 0.000 0.190 387 E C 1.961 178.593 176.600 0.054 0.000 0.982 387 E CA 0.727 57.155 56.400 0.046 0.000 0.803 387 E CB 0.041 29.804 29.700 0.104 0.000 0.755 387 E HN 0.215 nan 8.360 nan 0.000 0.453 388 I N 1.230 121.829 120.570 0.048 0.000 2.179 388 I HA -0.246 4.401 4.170 0.796 0.000 0.242 388 I C 2.575 178.697 176.117 0.009 0.000 1.088 388 I CA 0.975 62.311 61.300 0.060 0.000 1.357 388 I CB -0.241 37.802 38.000 0.072 0.000 1.051 388 I HN 0.136 nan 8.210 nan 0.000 0.409 389 E N 0.649 120.824 120.200 -0.043 0.000 2.070 389 E HA -0.230 4.597 4.350 0.796 0.000 0.197 389 E C 2.384 178.968 176.600 -0.027 0.000 1.004 389 E CA 2.072 58.440 56.400 -0.054 0.000 0.805 389 E CB -0.181 29.464 29.700 -0.092 0.000 0.744 389 E HN 0.545 nan 8.360 nan 0.000 0.451 390 S N -1.037 114.653 115.700 -0.017 0.000 2.456 390 S HA -0.034 4.914 4.470 0.796 0.000 0.224 390 S C 2.030 176.632 174.600 0.003 0.000 1.035 390 S CA 1.252 59.447 58.200 -0.008 0.000 0.940 390 S CB -0.038 63.157 63.200 -0.008 0.000 0.799 390 S HN 0.267 nan 8.310 nan 0.000 0.508 391 T N -1.303 113.261 114.554 0.016 0.000 3.015 391 T HA 0.228 5.055 4.350 0.796 0.000 0.250 391 T C 1.257 175.970 174.700 0.022 0.000 1.057 391 T CA 1.140 63.253 62.100 0.021 0.000 1.066 391 T CB -0.262 68.626 68.868 0.035 0.000 0.959 391 T HN 1.396 nan 8.240 nan 0.000 0.488 392 S N -1.055 114.664 115.700 0.032 0.000 2.931 392 S HA -0.170 4.778 4.470 0.796 0.000 0.271 392 S C 0.240 174.875 174.600 0.057 0.000 1.309 392 S CA 1.252 59.473 58.200 0.035 0.000 1.181 392 S CB -2.725 60.484 63.200 0.015 0.000 1.435 392 S HN 1.136 nan 8.310 nan 0.000 0.670 393 T N -0.169 114.436 114.554 0.084 0.000 2.626 393 T HA 0.716 5.543 4.350 0.796 0.000 0.299 393 T C -1.653 173.195 174.700 0.246 0.000 1.181 393 T CA 0.004 62.179 62.100 0.126 0.000 1.053 393 T CB 1.317 70.190 68.868 0.009 0.000 1.566 393 T HN 1.489 nan 8.240 nan 0.000 0.486 394 Y N -0.588 119.715 120.300 0.004 0.000 2.689 394 Y HA 0.799 5.828 4.550 0.798 0.000 0.333 394 Y C -1.498 174.412 175.900 0.016 0.000 1.208 394 Y CA -1.273 56.841 58.100 0.023 0.000 1.055 394 Y CB 1.032 39.526 38.460 0.057 0.000 1.304 394 Y HN 0.372 nan 8.280 nan 0.000 0.455 395 Q N 2.418 122.217 119.800 -0.002 0.000 2.282 395 Q HA 0.469 5.286 4.340 0.796 0.000 0.260 395 Q C -0.900 175.096 176.000 -0.006 0.000 0.964 395 Q CA -0.786 54.973 55.803 -0.074 0.000 0.880 395 Q CB 2.742 31.486 28.738 0.010 0.000 1.286 395 Q HN 0.792 nan 8.270 nan 0.000 0.445 396 L N 2.343 123.529 121.223 -0.062 0.000 2.397 396 L HA 0.190 5.007 4.340 0.796 0.000 0.271 396 L C 0.793 177.686 176.870 0.038 0.000 1.148 396 L CA -0.397 54.462 54.840 0.032 0.000 0.825 396 L CB 0.337 42.395 42.059 -0.001 0.000 1.117 396 L HN 0.205 nan 8.230 nan 0.000 0.456 397 K N 1.813 122.242 120.400 0.048 0.000 2.319 397 K HA 0.016 4.813 4.320 0.796 0.000 0.265 397 K C 0.444 177.034 176.600 -0.016 0.000 1.000 397 K CA -0.320 55.976 56.287 0.014 0.000 0.943 397 K CB 0.663 33.165 32.500 0.002 0.000 0.950 397 K HN 0.463 nan 8.250 nan 0.000 0.485 398 D N 1.024 121.417 120.400 -0.011 0.000 2.133 398 D HA -0.173 4.945 4.640 0.796 0.000 0.195 398 D C 1.712 178.005 176.300 -0.012 0.000 0.997 398 D CA 2.230 56.219 54.000 -0.018 0.000 0.840 398 D CB -0.296 40.499 40.800 -0.008 0.000 0.947 398 D HN 0.739 nan 8.370 nan 0.000 0.452 399 T N -1.037 113.511 114.554 -0.010 0.000 2.759 399 T HA -0.158 4.670 4.350 0.796 0.000 0.269 399 T C 1.776 176.460 174.700 -0.027 0.000 1.042 399 T CA 1.261 63.372 62.100 0.018 0.000 1.140 399 T CB -0.366 68.534 68.868 0.052 0.000 0.864 399 T HN 0.254 nan 8.240 nan 0.000 0.455 400 E N 0.687 120.782 120.200 -0.176 0.000 2.158 400 E HA 0.111 4.939 4.350 0.796 0.000 0.191 400 E C 2.062 178.761 176.600 0.166 0.000 0.982 400 E CA 0.535 56.857 56.400 -0.131 0.000 0.823 400 E CB -0.233 29.419 29.700 -0.080 0.000 0.766 400 E HN 0.318 nan 8.360 nan 0.000 0.468 401 L N 1.009 122.249 121.223 0.030 0.000 2.017 401 L HA -0.145 4.673 4.340 0.796 0.000 0.208 401 L C 2.042 178.903 176.870 -0.015 0.000 1.073 401 L CA 1.507 56.311 54.840 -0.061 0.000 0.745 401 L CB -0.120 41.855 42.059 -0.140 0.000 0.894 401 L HN 0.090 nan 8.230 nan 0.000 0.432 402 I N -1.728 118.865 120.570 0.038 0.000 2.179 402 I HA -0.335 4.313 4.170 0.796 0.000 0.242 402 I C 2.358 178.588 176.117 0.188 0.000 1.088 402 I CA 1.681 63.022 61.300 0.068 0.000 1.357 402 I CB -0.482 37.555 38.000 0.061 0.000 1.051 402 I HN 0.347 nan 8.210 nan 0.000 0.409 403 Y N 1.681 122.084 120.300 0.171 0.000 2.097 403 Y HA -0.223 4.804 4.550 0.795 0.000 0.282 403 Y C 2.443 178.544 175.900 0.335 0.000 1.152 403 Y CA 1.752 60.033 58.100 0.301 0.000 1.136 403 Y CB -0.872 37.779 38.460 0.318 0.000 0.975 403 Y HN 0.099 nan 8.280 nan 0.000 0.498 404 G N 0.006 109.040 108.800 0.390 0.000 2.476 404 G HA2 -0.350 4.087 3.960 0.796 0.000 0.218 404 G HA3 -0.350 4.087 3.960 0.796 0.000 0.218 404 G C 1.812 176.695 174.900 -0.028 0.000 1.164 404 G CA 1.358 46.568 45.100 0.182 0.000 0.768 404 G HN 0.650 nan 8.290 nan 0.000 0.560 405 A N 0.634 123.426 122.820 -0.047 0.000 1.877 405 A HA -0.018 4.780 4.320 0.796 0.000 0.216 405 A C 2.325 179.947 177.584 0.064 0.000 1.186 405 A CA 2.061 54.059 52.037 -0.065 0.000 0.620 405 A CB -0.391 18.580 19.000 -0.049 0.000 0.822 405 A HN 0.388 nan 8.150 nan 0.000 0.443 406 K N -1.459 119.026 120.400 0.142 0.000 2.057 406 K HA -0.156 4.641 4.320 0.796 0.000 0.207 406 K C 1.947 178.611 176.600 0.107 0.000 1.049 406 K CA 1.696 58.146 56.287 0.272 0.000 0.931 406 K CB -0.292 32.410 32.500 0.335 0.000 0.714 406 K HN 0.647 nan 8.250 nan 0.000 0.440 407 H N -0.167 118.805 119.070 -0.164 0.000 2.457 407 H HA 0.022 5.055 4.556 0.795 0.000 0.294 407 H C 1.842 177.033 175.328 -0.229 0.000 1.064 407 H CA 1.183 57.024 56.048 -0.346 0.000 1.330 407 H CB -0.042 29.407 29.762 -0.522 0.000 1.395 407 H HN 0.250 nan 8.280 nan 0.000 0.541 408 A N 0.271 123.018 122.820 -0.122 0.000 1.933 408 A HA -0.192 4.606 4.320 0.796 0.000 0.218 408 A C 2.019 179.616 177.584 0.021 0.000 1.175 408 A CA 1.374 53.240 52.037 -0.284 0.000 0.628 408 A CB -0.853 17.619 19.000 -0.879 0.000 0.814 408 A HN 0.594 nan 8.150 nan 0.000 0.444 409 W N 0.897 122.191 121.300 -0.010 0.000 2.379 409 W HA -0.084 5.055 4.660 0.799 0.000 0.307 409 W C 2.312 178.799 176.519 -0.054 0.000 1.200 409 W CA 1.378 58.767 57.345 0.073 0.000 1.297 409 W CB -0.711 28.789 29.460 0.067 0.000 1.140 409 W HN 0.350 nan 8.180 nan 0.000 0.507 410 R N 0.316 120.718 120.500 -0.163 0.000 2.117 410 R HA -0.204 4.614 4.340 0.796 0.000 0.243 410 R C 1.434 177.547 176.300 -0.312 0.000 1.143 410 R CA 1.889 57.639 56.100 -0.582 0.000 0.968 410 R CB -0.506 29.003 30.300 -1.318 0.000 0.863 410 R HN 0.118 nan 8.270 nan 0.000 0.444 411 N N 0.061 118.657 118.700 -0.174 0.000 2.398 411 N HA 0.035 5.252 4.740 0.796 0.000 0.188 411 N C -0.397 175.092 175.510 -0.035 0.000 1.122 411 N CA 0.563 53.547 53.050 -0.110 0.000 0.866 411 N CB 0.578 39.013 38.487 -0.088 0.000 0.970 411 N HN 0.147 nan 8.380 nan 0.000 0.462 412 A N 1.169 124.026 122.820 0.062 0.000 2.541 412 A HA 0.142 4.940 4.320 0.796 0.000 0.293 412 A C 1.451 179.055 177.584 0.034 0.000 1.307 412 A CA -0.094 51.999 52.037 0.093 0.000 0.978 412 A CB -0.238 18.890 19.000 0.212 0.000 1.111 412 A HN 0.279 nan 8.150 nan 0.000 0.535 413 S N 2.732 118.406 115.700 -0.043 0.000 2.474 413 S HA -0.133 4.815 4.470 0.796 0.000 0.235 413 S C 1.490 176.056 174.600 -0.056 0.000 0.997 413 S CA 0.965 59.129 58.200 -0.061 0.000 0.949 413 S CB -0.196 62.926 63.200 -0.129 0.000 0.766 413 S HN 0.757 nan 8.310 nan 0.000 0.517 414 R N -0.323 120.113 120.500 -0.107 0.000 2.310 414 R HA 0.243 5.061 4.340 0.796 0.000 0.202 414 R C 0.257 176.569 176.300 0.019 0.000 0.933 414 R CA 0.112 56.151 56.100 -0.102 0.000 1.054 414 R CB -0.211 29.840 30.300 -0.415 0.000 0.985 414 R HN 0.438 nan 8.270 nan 0.000 0.489 415 C N 0.500 119.816 119.300 0.027 0.000 2.265 415 C HA 0.226 5.163 4.460 0.796 0.000 0.332 415 C C 1.915 176.895 174.990 -0.017 0.000 1.248 415 C CA -0.726 58.337 59.018 0.076 0.000 1.727 415 C CB 0.593 28.463 27.740 0.216 0.000 2.348 415 C HN 0.274 nan 8.230 nan 0.000 0.519 416 V N 5.914 125.766 119.914 -0.103 0.000 3.217 416 V HA 0.169 4.766 4.120 0.796 0.000 0.264 416 V C 1.780 177.921 176.094 0.078 0.000 1.135 416 V CA 2.305 64.444 62.300 -0.269 0.000 1.142 416 V CB -0.169 31.523 31.823 -0.219 0.000 0.754 416 V HN 1.075 nan 8.190 nan 0.000 0.484 417 G N -0.790 108.097 108.800 0.144 0.000 3.434 417 G HA2 0.073 4.510 3.960 0.796 0.000 0.258 417 G HA3 0.073 4.510 3.960 0.796 0.000 0.258 417 G C 1.203 176.175 174.900 0.122 0.000 1.128 417 G CA -0.356 44.840 45.100 0.159 0.000 0.792 417 G HN 0.434 nan 8.290 nan 0.000 0.539 418 R N -0.125 120.396 120.500 0.035 0.000 2.339 418 R HA 0.166 4.983 4.340 0.796 0.000 0.199 418 R C 1.982 177.780 176.300 -0.836 0.000 1.018 418 R CA -0.003 55.839 56.100 -0.430 0.000 1.036 418 R CB -0.145 30.018 30.300 -0.229 0.000 0.899 418 R HN 0.442 nan 8.270 nan 0.000 0.473 419 I N 0.953 121.151 120.570 -0.620 0.000 2.530 419 I HA -0.273 4.375 4.170 0.796 0.000 0.257 419 I C 1.294 177.185 176.117 -0.376 0.000 1.179 419 I CA 1.343 62.342 61.300 -0.502 0.000 1.440 419 I CB 0.193 38.139 38.000 -0.089 0.000 1.087 419 I HN 0.189 nan 8.210 nan 0.000 0.440 420 Q N 0.385 119.928 119.800 -0.428 0.000 2.360 420 Q HA -0.087 4.731 4.340 0.796 0.000 0.202 420 Q C 1.626 177.097 176.000 -0.882 0.000 0.915 420 Q CA 0.472 56.024 55.803 -0.419 0.000 0.943 420 Q CB -0.209 28.479 28.738 -0.083 0.000 1.064 420 Q HN 0.797 nan 8.270 nan 0.000 0.511 421 W N 1.044 121.587 121.300 -1.262 0.000 2.325 421 W HA -0.198 4.939 4.660 0.794 0.000 0.299 421 W C 1.371 177.509 176.519 -0.636 0.000 1.215 421 W CA 1.521 57.907 57.345 -1.599 0.000 1.244 421 W CB -1.251 27.493 29.460 -1.194 0.000 1.140 421 W HN 0.177 nan 8.180 nan 0.000 0.523 422 S N 0.825 115.549 115.700 -1.626 0.000 2.522 422 S HA -0.032 4.916 4.470 0.796 0.000 0.227 422 S C 1.463 175.753 174.600 -0.517 0.000 0.986 422 S CA 0.735 58.147 58.200 -1.313 0.000 0.929 422 S CB -0.465 61.725 63.200 -1.683 0.000 0.769 422 S HN 0.354 nan 8.310 nan 0.000 0.529 423 K N 0.540 120.740 120.400 -0.333 0.000 2.444 423 K HA 0.279 5.076 4.320 0.796 0.000 0.193 423 K C -0.010 176.621 176.600 0.052 0.000 1.024 423 K CA -0.331 55.897 56.287 -0.097 0.000 1.077 423 K CB -0.144 32.333 32.500 -0.039 0.000 0.833 423 K HN 0.315 nan 8.250 nan 0.000 0.517 424 L N 2.154 123.462 121.223 0.141 0.000 2.540 424 L HA -0.056 4.761 4.340 0.796 0.000 0.276 424 L C -0.025 176.843 176.870 -0.004 0.000 1.212 424 L CA 0.453 55.398 54.840 0.175 0.000 0.893 424 L CB 0.386 42.625 42.059 0.301 0.000 1.138 424 L HN 0.026 nan 8.230 nan 0.000 0.491 425 Q N 3.881 123.626 119.800 -0.092 0.000 2.296 425 Q HA 0.426 5.243 4.340 0.796 0.000 0.257 425 Q C -1.408 174.264 176.000 -0.547 0.000 0.942 425 Q CA -0.230 55.365 55.803 -0.347 0.000 0.939 425 Q CB 1.103 29.576 28.738 -0.442 0.000 1.198 425 Q HN 0.514 nan 8.270 nan 0.000 0.429 426 V N 5.924 125.530 119.914 -0.513 0.000 2.394 426 V HA 0.439 5.036 4.120 0.796 0.000 0.282 426 V C -0.721 175.029 176.094 -0.573 0.000 1.031 426 V CA -0.539 61.508 62.300 -0.421 0.000 0.881 426 V CB 0.580 32.277 31.823 -0.211 0.000 0.982 426 V HN 0.646 nan 8.190 nan 0.000 0.451 427 F N 2.558 122.396 119.950 -0.185 0.000 2.388 427 F HA 0.373 5.382 4.527 0.803 0.000 0.358 427 F C 0.410 176.061 175.800 -0.248 0.000 1.122 427 F CA -1.207 56.679 58.000 -0.189 0.000 1.056 427 F CB 1.147 40.050 39.000 -0.162 0.000 1.155 427 F HN 0.434 nan 8.300 nan 0.000 0.461 428 D N 3.263 123.642 120.400 -0.035 0.000 2.374 428 D HA 0.335 5.453 4.640 0.796 0.000 0.240 428 D C 0.249 176.390 176.300 -0.266 0.000 1.229 428 D CA 0.142 54.046 54.000 -0.160 0.000 0.895 428 D CB 1.007 41.752 40.800 -0.092 0.000 1.046 428 D HN 0.601 nan 8.370 nan 0.000 0.498 429 A N 4.570 127.050 122.820 -0.567 0.000 2.610 429 A HA 0.155 4.952 4.320 0.796 0.000 0.286 429 A C 1.649 178.923 177.584 -0.516 0.000 1.306 429 A CA -0.390 51.057 52.037 -0.984 0.000 0.942 429 A CB -0.030 17.863 19.000 -1.845 0.000 1.112 429 A HN 0.540 nan 8.150 nan 0.000 0.527 430 R N 0.528 120.857 120.500 -0.284 0.000 2.285 430 R HA -0.093 4.725 4.340 0.796 0.000 0.213 430 R C 0.785 177.033 176.300 -0.087 0.000 1.068 430 R CA 1.224 57.226 56.100 -0.163 0.000 1.004 430 R CB -0.003 30.249 30.300 -0.081 0.000 0.873 430 R HN 0.672 nan 8.270 nan 0.000 0.467 431 D N -0.518 119.864 120.400 -0.031 0.000 2.349 431 D HA -0.069 5.048 4.640 0.796 0.000 0.224 431 D C 0.355 176.735 176.300 0.135 0.000 1.029 431 D CA -0.175 53.862 54.000 0.063 0.000 0.879 431 D CB -0.514 40.347 40.800 0.101 0.000 0.906 431 D HN -0.003 nan 8.370 nan 0.000 0.528 432 C N 1.406 120.785 119.300 0.131 0.000 2.662 432 C HA 0.364 5.301 4.460 0.796 0.000 0.420 432 C C 1.889 177.075 174.990 0.326 0.000 1.314 432 C CA 0.868 60.062 59.018 0.293 0.000 1.963 432 C CB -0.142 27.830 27.740 0.387 0.000 2.686 432 C HN 0.584 nan 8.230 nan 0.000 0.609 433 T N 0.288 115.062 114.554 0.367 0.000 2.969 433 T HA 0.254 5.081 4.350 0.796 0.000 0.258 433 T C 0.348 175.223 174.700 0.291 0.000 0.962 433 T CA 0.590 62.915 62.100 0.375 0.000 0.903 433 T CB -0.084 68.924 68.868 0.234 0.000 1.177 433 T HN 0.861 nan 8.240 nan 0.000 0.511 434 T N -1.721 112.991 114.554 0.262 0.000 2.887 434 T HA 0.814 5.642 4.350 0.796 0.000 0.292 434 T C 1.394 176.186 174.700 0.154 0.000 1.087 434 T CA -0.226 61.978 62.100 0.173 0.000 1.009 434 T CB 1.515 70.505 68.868 0.203 0.000 1.203 434 T HN 0.075 nan 8.240 nan 0.000 0.518 435 A N 0.078 122.970 122.820 0.119 0.000 1.930 435 A HA -0.006 4.791 4.320 0.796 0.000 0.217 435 A C 1.968 179.518 177.584 -0.056 0.000 1.175 435 A CA 1.767 53.838 52.037 0.057 0.000 0.627 435 A CB -1.476 17.611 19.000 0.145 0.000 0.815 435 A HN 1.007 nan 8.150 nan 0.000 0.443 436 H N -0.455 118.686 119.070 0.118 0.000 2.319 436 H HA -0.074 5.342 4.556 1.433 0.000 0.299 436 H C 2.397 177.730 175.328 0.009 0.000 1.092 436 H CA 1.812 57.872 56.048 0.021 0.000 1.302 436 H CB -0.524 29.343 29.762 0.174 0.000 1.373 436 H HN 0.478 nan 8.280 nan 0.000 0.497 437 G N 0.249 109.182 108.800 0.221 0.000 2.476 437 G HA2 -0.319 4.119 3.960 0.796 0.000 0.218 437 G HA3 -0.319 4.119 3.960 0.796 0.000 0.218 437 G C 1.642 176.724 174.900 0.303 0.000 1.164 437 G CA 1.367 46.612 45.100 0.243 0.000 0.768 437 G HN 0.304 nan 8.290 nan 0.000 0.560 438 M N -0.611 119.105 119.600 0.192 0.000 2.117 438 M HA 0.040 4.998 4.480 0.796 0.000 0.262 438 M C 2.335 178.690 176.300 0.091 0.000 1.065 438 M CA 1.321 56.680 55.300 0.099 0.000 1.114 438 M CB -0.412 32.008 32.600 -0.301 0.000 1.361 438 M HN 0.313 nan 8.290 nan 0.000 0.408 439 F N 1.271 121.019 119.950 -0.336 0.000 2.102 439 F HA -0.272 4.812 4.527 0.927 0.000 0.298 439 F C 2.129 177.822 175.800 -0.179 0.000 1.105 439 F CA 1.840 59.573 58.000 -0.446 0.000 1.239 439 F CB -0.250 38.070 39.000 -1.134 0.000 0.991 439 F HN 0.153 nan 8.300 nan 0.000 0.474 440 N N -0.198 118.328 118.700 -0.290 0.000 2.043 440 N HA -0.283 4.935 4.740 0.796 0.000 0.193 440 N C 1.798 177.145 175.510 -0.272 0.000 1.037 440 N CA 2.188 55.033 53.050 -0.343 0.000 0.851 440 N CB -0.808 37.550 38.487 -0.216 0.000 1.027 440 N HN 0.492 nan 8.380 nan 0.000 0.422 441 Y N 0.089 120.340 120.300 -0.083 0.000 2.224 441 Y HA -0.066 4.957 4.550 0.788 0.000 0.289 441 Y C 2.131 177.994 175.900 -0.062 0.000 1.146 441 Y CA 0.990 59.060 58.100 -0.051 0.000 1.182 441 Y CB -0.038 38.496 38.460 0.124 0.000 0.983 441 Y HN 0.135 nan 8.280 nan 0.000 0.524 442 I N -1.700 118.945 120.570 0.123 0.000 2.286 442 I HA -0.305 4.342 4.170 0.796 0.000 0.245 442 I C 2.200 178.272 176.117 -0.076 0.000 1.104 442 I CA 0.667 61.999 61.300 0.053 0.000 1.397 442 I CB -0.378 37.655 38.000 0.055 0.000 1.072 442 I HN 0.269 nan 8.210 nan 0.000 0.417 443 C N 0.780 119.908 119.300 -0.287 0.000 2.425 443 C HA -0.130 4.807 4.460 0.796 0.000 0.277 443 C C 2.577 177.477 174.990 -0.151 0.000 1.280 443 C CA 0.788 59.637 59.018 -0.281 0.000 1.744 443 C CB -1.438 26.014 27.740 -0.480 0.000 1.989 443 C HN 0.545 nan 8.230 nan 0.000 0.491 444 N N -0.041 118.552 118.700 -0.180 0.000 2.188 444 N HA -0.125 5.092 4.740 0.796 0.000 0.184 444 N C 1.423 176.852 175.510 -0.136 0.000 1.018 444 N CA 1.329 54.265 53.050 -0.190 0.000 0.858 444 N CB -0.781 37.518 38.487 -0.313 0.000 0.989 444 N HN 0.750 nan 8.380 nan 0.000 0.426 445 H N 0.297 119.252 119.070 -0.193 0.000 2.290 445 H HA -0.031 5.003 4.556 0.796 0.000 0.298 445 H C 1.853 177.230 175.328 0.082 0.000 1.087 445 H CA 1.776 57.801 56.048 -0.039 0.000 1.291 445 H CB 0.017 29.802 29.762 0.037 0.000 1.369 445 H HN -0.100 nan 8.280 nan 0.000 0.492 446 V N 0.931 121.003 119.914 0.264 0.000 2.332 446 V HA -0.285 4.313 4.120 0.796 0.000 0.248 446 V C 2.481 178.659 176.094 0.140 0.000 1.055 446 V CA 2.341 64.751 62.300 0.183 0.000 1.038 446 V CB -0.532 31.326 31.823 0.058 0.000 0.651 446 V HN 0.441 nan 8.190 nan 0.000 0.450 447 K N -1.130 119.322 120.400 0.087 0.000 2.062 447 K HA -0.205 4.593 4.320 0.796 0.000 0.205 447 K C 2.265 178.920 176.600 0.091 0.000 1.051 447 K CA 1.588 57.912 56.287 0.061 0.000 0.941 447 K CB -0.296 32.216 32.500 0.021 0.000 0.719 447 K HN 0.519 nan 8.250 nan 0.000 0.440 448 Y N 0.881 121.195 120.300 0.023 0.000 2.145 448 Y HA -0.189 4.837 4.550 0.794 0.000 0.286 448 Y C 1.992 177.950 175.900 0.096 0.000 1.145 448 Y CA 1.773 59.913 58.100 0.067 0.000 1.148 448 Y CB -0.459 38.080 38.460 0.131 0.000 0.981 448 Y HN 0.144 nan 8.280 nan 0.000 0.507 449 A N -0.639 122.310 122.820 0.215 0.000 1.902 449 A HA -0.170 4.627 4.320 0.796 0.000 0.217 449 A C 2.220 179.848 177.584 0.072 0.000 1.181 449 A CA 2.297 54.425 52.037 0.153 0.000 0.623 449 A CB -1.348 17.820 19.000 0.281 0.000 0.818 449 A HN 0.520 nan 8.150 nan 0.000 0.443 450 T N -0.345 114.259 114.554 0.083 0.000 2.737 450 T HA -0.120 4.707 4.350 0.796 0.000 0.265 450 T C 1.118 175.821 174.700 0.004 0.000 1.038 450 T CA 1.418 63.557 62.100 0.065 0.000 1.144 450 T CB -0.407 68.502 68.868 0.068 0.000 0.866 450 T HN 0.648 nan 8.240 nan 0.000 0.434 451 N N 0.997 119.672 118.700 -0.043 0.000 2.727 451 N HA -0.222 4.995 4.740 0.796 0.000 0.249 451 N C -0.343 175.137 175.510 -0.050 0.000 1.048 451 N CA 0.816 53.815 53.050 -0.085 0.000 0.714 451 N CB -1.565 36.832 38.487 -0.151 0.000 0.959 451 N HN 0.611 nan 8.380 nan 0.000 0.544 452 K N -2.733 117.650 120.400 -0.027 0.000 3.088 452 K HA -0.222 4.575 4.320 0.796 0.000 0.273 452 K C 1.015 177.596 176.600 -0.031 0.000 1.111 452 K CA 1.020 57.292 56.287 -0.025 0.000 0.803 452 K CB -1.790 30.693 32.500 -0.028 0.000 1.226 452 K HN 0.947 nan 8.250 nan 0.000 0.485 453 G N 0.556 109.343 108.800 -0.021 0.000 2.238 453 G HA2 -0.311 4.127 3.960 0.796 0.000 0.217 453 G HA3 -0.311 4.127 3.960 0.796 0.000 0.217 453 G C -0.172 174.708 174.900 -0.032 0.000 0.996 453 G CA 0.091 45.177 45.100 -0.024 0.000 0.632 453 G HN 0.476 nan 8.290 nan 0.000 0.503 454 N N 1.385 120.055 118.700 -0.050 0.000 2.868 454 N HA 0.459 5.676 4.740 0.796 0.000 0.252 454 N C 0.565 176.036 175.510 -0.065 0.000 1.130 454 N CA -0.473 52.529 53.050 -0.080 0.000 1.026 454 N CB -0.099 38.338 38.487 -0.082 0.000 1.335 454 N HN 0.342 nan 8.380 nan 0.000 0.516 455 L N 2.292 123.495 121.223 -0.033 0.000 2.439 455 L HA 0.298 5.116 4.340 0.796 0.000 0.269 455 L C 0.543 177.521 176.870 0.180 0.000 1.179 455 L CA -0.052 54.850 54.840 0.104 0.000 0.828 455 L CB 0.562 42.784 42.059 0.271 0.000 1.106 455 L HN 0.367 nan 8.230 nan 0.000 0.467 456 R N 0.960 121.575 120.500 0.192 0.000 2.628 456 R HA 0.320 5.137 4.340 0.796 0.000 0.288 456 R C -0.589 175.874 176.300 0.272 0.000 0.980 456 R CA -0.622 55.614 56.100 0.227 0.000 0.891 456 R CB 2.123 32.420 30.300 -0.005 0.000 1.188 456 R HN 0.760 nan 8.270 nan 0.000 0.450 457 S N 1.415 117.278 115.700 0.273 0.000 2.564 457 S HA 0.622 5.570 4.470 0.796 0.000 0.278 457 S C -0.043 174.618 174.600 0.103 0.000 1.333 457 S CA -0.463 57.802 58.200 0.109 0.000 1.048 457 S CB 1.407 64.616 63.200 0.015 0.000 0.900 457 S HN 0.717 nan 8.310 nan 0.000 0.505 458 A N 2.766 125.607 122.820 0.035 0.000 2.594 458 A HA 0.805 5.603 4.320 0.796 0.000 0.295 458 A C -1.077 176.540 177.584 0.056 0.000 1.071 458 A CA -0.872 51.122 52.037 -0.072 0.000 0.685 458 A CB 1.275 20.133 19.000 -0.236 0.000 1.285 458 A HN 1.189 nan 8.150 nan 0.000 0.405 459 I N 0.278 120.866 120.570 0.030 0.000 2.769 459 I HA 0.721 5.368 4.170 0.796 0.000 0.298 459 I C -1.043 175.198 176.117 0.206 0.000 1.128 459 I CA -0.181 61.267 61.300 0.246 0.000 1.031 459 I CB 2.483 40.571 38.000 0.148 0.000 1.235 459 I HN 0.594 nan 8.210 nan 0.000 0.423 460 T N 7.502 122.214 114.554 0.263 0.000 2.812 460 T HA 0.578 5.405 4.350 0.796 0.000 0.282 460 T C -0.550 173.985 174.700 -0.276 0.000 0.990 460 T CA -0.235 61.884 62.100 0.031 0.000 0.960 460 T CB 1.043 69.976 68.868 0.108 0.000 0.948 460 T HN 0.304 nan 8.240 nan 0.000 0.438 461 I N 3.991 124.287 120.570 -0.458 0.000 2.382 461 I HA 0.419 5.066 4.170 0.796 0.000 0.285 461 I C -0.502 175.262 176.117 -0.588 0.000 1.007 461 I CA -0.686 60.352 61.300 -0.436 0.000 1.142 461 I CB 0.787 38.512 38.000 -0.459 0.000 1.289 461 I HN 0.465 nan 8.210 nan 0.000 0.453 462 F N 6.631 126.499 119.950 -0.136 0.000 2.368 462 F HA 0.431 5.441 4.527 0.805 0.000 0.308 462 F C -1.829 173.817 175.800 -0.257 0.000 1.198 462 F CA -2.164 55.673 58.000 -0.271 0.000 1.130 462 F CB -0.242 38.634 39.000 -0.206 0.000 1.300 462 F HN 0.206 nan 8.300 nan 0.000 0.537 463 P HA 0.007 nan 4.420 nan 0.000 0.268 463 P C -1.075 176.159 177.300 -0.111 0.000 1.208 463 P CA -0.221 62.699 63.100 -0.300 0.000 0.777 463 P CB 0.258 31.615 31.700 -0.571 0.000 0.875 464 Q N 2.350 122.066 119.800 -0.139 0.000 2.354 464 Q HA 0.190 5.007 4.340 0.796 0.000 0.244 464 Q C 0.135 176.016 176.000 -0.198 0.000 0.969 464 Q CA -0.720 54.826 55.803 -0.427 0.000 0.885 464 Q CB 0.714 28.943 28.738 -0.849 0.000 1.241 464 Q HN 0.293 nan 8.270 nan 0.000 0.461 465 R N 0.751 121.139 120.500 -0.186 0.000 2.619 465 R HA -0.070 4.747 4.340 0.796 0.000 0.268 465 R C 0.153 176.401 176.300 -0.086 0.000 0.990 465 R CA 1.350 57.407 56.100 -0.071 0.000 1.092 465 R CB 0.446 30.694 30.300 -0.088 0.000 0.935 465 R HN 0.975 nan 8.270 nan 0.000 0.415 466 T N -0.432 114.105 114.554 -0.027 0.000 3.556 466 T HA 0.013 4.840 4.350 0.796 0.000 0.204 466 T C 0.848 175.519 174.700 -0.049 0.000 0.896 466 T CA 0.240 62.305 62.100 -0.058 0.000 1.380 466 T CB -0.272 68.545 68.868 -0.086 0.000 1.584 466 T HN 0.723 nan 8.240 nan 0.000 0.411 467 D N 0.891 121.263 120.400 -0.047 0.000 2.340 467 D HA 0.297 5.415 4.640 0.796 0.000 0.217 467 D C 1.578 177.900 176.300 0.037 0.000 1.081 467 D CA 0.513 54.505 54.000 -0.012 0.000 0.842 467 D CB -0.489 40.296 40.800 -0.025 0.000 0.934 467 D HN 0.936 nan 8.370 nan 0.000 0.511 468 G N 0.815 109.648 108.800 0.055 0.000 2.162 468 G HA2 -0.377 4.060 3.960 0.796 0.000 0.260 468 G HA3 -0.377 4.060 3.960 0.796 0.000 0.260 468 G C 0.962 175.919 174.900 0.095 0.000 0.976 468 G CA 0.520 45.656 45.100 0.060 0.000 0.655 468 G HN 0.466 nan 8.290 nan 0.000 0.533 469 K N -0.619 119.891 120.400 0.183 0.000 2.358 469 K HA 0.220 5.018 4.320 0.796 0.000 0.200 469 K C 0.423 177.108 176.600 0.142 0.000 1.030 469 K CA 0.138 56.532 56.287 0.178 0.000 1.097 469 K CB 0.342 32.964 32.500 0.203 0.000 0.862 469 K HN 0.494 nan 8.250 nan 0.000 0.534 470 H N 0.061 119.147 119.070 0.027 0.000 2.587 470 H HA 0.201 5.234 4.556 0.796 0.000 0.245 470 H C -1.204 174.159 175.328 0.058 0.000 1.238 470 H CA -0.937 55.127 56.048 0.025 0.000 0.963 470 H CB 0.082 29.878 29.762 0.056 0.000 1.904 470 H HN -0.037 nan 8.280 nan 0.000 0.584 471 D N 0.390 120.865 120.400 0.124 0.000 2.389 471 D HA 0.061 5.179 4.640 0.796 0.000 0.247 471 D C -0.061 176.303 176.300 0.106 0.000 1.128 471 D CA 0.127 54.216 54.000 0.147 0.000 0.884 471 D CB 0.491 41.342 40.800 0.085 0.000 1.194 471 D HN 0.098 nan 8.370 nan 0.000 0.441 472 F N 2.710 122.685 119.950 0.042 0.000 2.410 472 F HA 0.369 5.372 4.527 0.792 0.000 0.348 472 F C 1.018 176.832 175.800 0.023 0.000 1.106 472 F CA -0.161 57.846 58.000 0.011 0.000 1.163 472 F CB 0.660 39.673 39.000 0.022 0.000 1.129 472 F HN -0.122 nan 8.300 nan 0.000 0.516 473 R N 1.895 122.479 120.500 0.140 0.000 2.651 473 R HA 0.534 5.352 4.340 0.796 0.000 0.278 473 R C -1.657 174.752 176.300 0.182 0.000 1.010 473 R CA -0.974 55.219 56.100 0.155 0.000 0.896 473 R CB 2.135 32.527 30.300 0.153 0.000 1.211 473 R HN 0.347 nan 8.270 nan 0.000 0.456 474 V N 2.910 122.920 119.914 0.160 0.000 2.350 474 V HA 0.152 4.749 4.120 0.796 0.000 0.276 474 V C 0.390 176.651 176.094 0.279 0.000 1.028 474 V CA -0.427 61.978 62.300 0.176 0.000 0.860 474 V CB 1.230 33.099 31.823 0.077 0.000 0.990 474 V HN 0.741 nan 8.190 nan 0.000 0.453 475 W N 2.383 123.725 121.300 0.070 0.000 2.467 475 W HA 0.020 5.174 4.660 0.823 0.000 0.275 475 W C 1.042 177.621 176.519 0.100 0.000 1.239 475 W CA -0.248 57.224 57.345 0.212 0.000 1.266 475 W CB -0.604 29.119 29.460 0.438 0.000 1.112 475 W HN 0.531 nan 8.180 nan 0.000 0.576 476 N N -0.051 118.693 118.700 0.073 0.000 2.479 476 N HA 0.003 5.220 4.740 0.796 0.000 0.257 476 N C 1.295 176.640 175.510 -0.275 0.000 1.232 476 N CA 0.873 53.636 53.050 -0.478 0.000 0.920 476 N CB 0.676 38.958 38.487 -0.342 0.000 1.105 476 N HN -0.111 nan 8.380 nan 0.000 0.444 477 S N 0.459 115.970 115.700 -0.314 0.000 2.436 477 S HA -0.019 4.929 4.470 0.796 0.000 0.228 477 S C 0.293 174.790 174.600 -0.170 0.000 1.014 477 S CA 0.597 58.697 58.200 -0.167 0.000 0.950 477 S CB 0.035 63.192 63.200 -0.072 0.000 0.784 477 S HN 0.643 nan 8.310 nan 0.000 0.504 478 Q N -0.627 119.052 119.800 -0.202 0.000 2.421 478 Q HA 0.498 5.315 4.340 0.796 0.000 0.280 478 Q C 0.165 176.023 176.000 -0.236 0.000 1.085 478 Q CA -0.539 55.143 55.803 -0.203 0.000 0.807 478 Q CB 1.992 30.657 28.738 -0.121 0.000 1.405 478 Q HN 0.095 nan 8.270 nan 0.000 0.419 479 L N 0.596 121.678 121.223 -0.235 0.000 2.083 479 L HA -0.015 4.802 4.340 0.796 0.000 0.209 479 L C 0.578 177.294 176.870 -0.256 0.000 1.083 479 L CA 1.363 56.080 54.840 -0.206 0.000 0.752 479 L CB -0.059 41.884 42.059 -0.193 0.000 0.899 479 L HN 0.484 nan 8.230 nan 0.000 0.433 480 I N -0.075 120.258 120.570 -0.396 0.000 2.410 480 I HA 0.346 4.993 4.170 0.796 0.000 0.286 480 I C -0.302 175.234 176.117 -0.969 0.000 1.009 480 I CA -0.302 60.603 61.300 -0.659 0.000 1.111 480 I CB 1.437 38.968 38.000 -0.783 0.000 1.262 480 I HN 0.079 nan 8.210 nan 0.000 0.443 481 R N 4.313 124.377 120.500 -0.727 0.000 2.734 481 R HA 0.506 5.323 4.340 0.796 0.000 0.271 481 R C -1.663 174.381 176.300 -0.427 0.000 1.021 481 R CA -1.024 54.750 56.100 -0.543 0.000 0.893 481 R CB 2.555 32.742 30.300 -0.187 0.000 1.244 481 R HN 0.369 nan 8.270 nan 0.000 0.464 482 Y N 0.136 120.464 120.300 0.048 0.000 2.352 482 Y HA 0.484 5.512 4.550 0.797 0.000 0.326 482 Y C 0.813 176.792 175.900 0.131 0.000 1.166 482 Y CA -0.739 57.450 58.100 0.149 0.000 1.182 482 Y CB 1.505 40.146 38.460 0.302 0.000 1.216 482 Y HN 0.623 nan 8.280 nan 0.000 0.474 483 A N 1.334 124.334 122.820 0.299 0.000 2.366 483 A HA 0.610 5.407 4.320 0.796 0.000 0.249 483 A C 0.332 177.855 177.584 -0.103 0.000 1.084 483 A CA 0.214 52.276 52.037 0.042 0.000 0.794 483 A CB -0.146 18.877 19.000 0.038 0.000 1.034 483 A HN 0.878 nan 8.150 nan 0.000 0.491 484 G N -0.320 108.297 108.800 -0.305 0.000 2.590 484 G HA2 0.587 5.025 3.960 0.796 0.000 0.310 484 G HA3 0.587 5.025 3.960 0.796 0.000 0.310 484 G C -1.427 173.232 174.900 -0.402 0.000 1.347 484 G CA -0.283 44.666 45.100 -0.252 0.000 0.963 484 G HN 0.529 nan 8.290 nan 0.000 0.494 485 Y N 0.940 121.262 120.300 0.036 0.000 2.391 485 Y HA 0.436 5.462 4.550 0.794 0.000 0.341 485 Y C 0.587 176.490 175.900 0.005 0.000 0.965 485 Y CA -1.058 57.059 58.100 0.027 0.000 1.067 485 Y CB 2.192 40.668 38.460 0.026 0.000 1.199 485 Y HN 0.315 nan 8.280 nan 0.000 0.450 486 K N 3.048 123.533 120.400 0.142 0.000 2.326 486 K HA 0.284 5.082 4.320 0.796 0.000 0.275 486 K C -0.645 176.002 176.600 0.078 0.000 1.018 486 K CA -0.308 56.028 56.287 0.082 0.000 0.962 486 K CB 0.655 33.185 32.500 0.052 0.000 0.953 486 K HN 0.671 nan 8.250 nan 0.000 0.475 487 Q N 2.088 121.916 119.800 0.046 0.000 2.377 487 Q HA 0.188 5.005 4.340 0.796 0.000 0.271 487 Q C -1.913 174.094 176.000 0.012 0.000 1.077 487 Q CA -2.114 53.703 55.803 0.023 0.000 0.820 487 Q CB 1.764 30.510 28.738 0.013 0.000 1.347 487 Q HN 0.269 nan 8.270 nan 0.000 0.444 488 P HA -0.271 nan 4.420 nan 0.000 0.218 488 P C 0.737 178.036 177.300 -0.002 0.000 1.154 488 P CA 1.666 64.765 63.100 -0.001 0.000 0.872 488 P CB 0.209 31.904 31.700 -0.008 0.000 0.790 489 D N -1.397 119.001 120.400 -0.003 0.000 2.254 489 D HA -0.186 4.931 4.640 0.796 0.000 0.201 489 D C 1.554 177.855 176.300 0.001 0.000 0.998 489 D CA 2.250 56.249 54.000 -0.003 0.000 0.885 489 D CB -0.797 40.000 40.800 -0.005 0.000 0.915 489 D HN 0.269 nan 8.370 nan 0.000 0.460 490 G N -1.433 107.370 108.800 0.005 0.000 2.232 490 G HA2 -0.273 4.164 3.960 0.796 0.000 0.226 490 G HA3 -0.273 4.164 3.960 0.796 0.000 0.226 490 G C 0.573 175.479 174.900 0.010 0.000 0.996 490 G CA 0.858 45.962 45.100 0.008 0.000 0.626 490 G HN 0.849 nan 8.290 nan 0.000 0.509 491 S N -0.629 115.077 115.700 0.009 0.000 2.590 491 S HA 0.818 5.765 4.470 0.796 0.000 0.282 491 S C -0.047 174.561 174.600 0.013 0.000 1.136 491 S CA 0.499 58.704 58.200 0.008 0.000 1.030 491 S CB 1.788 64.991 63.200 0.004 0.000 1.195 491 S HN 0.676 nan 8.310 nan 0.000 0.506 492 T N 1.203 115.760 114.554 0.005 0.000 2.861 492 T HA 0.591 5.418 4.350 0.796 0.000 0.287 492 T C -1.187 173.513 174.700 0.000 0.000 1.003 492 T CA -0.456 61.648 62.100 0.007 0.000 0.977 492 T CB 1.220 70.077 68.868 -0.018 0.000 0.996 492 T HN 0.590 nan 8.240 nan 0.000 0.448 493 L N 3.206 124.461 121.223 0.053 0.000 2.307 493 L HA 0.771 5.589 4.340 0.796 0.000 0.284 493 L C 0.633 177.551 176.870 0.080 0.000 1.023 493 L CA 1.011 55.889 54.840 0.062 0.000 0.810 493 L CB 0.326 42.441 42.059 0.093 0.000 1.231 493 L HN 0.973 nan 8.230 nan 0.000 0.423 494 G N 3.773 112.543 108.800 -0.050 0.000 2.498 494 G HA2 -0.238 4.199 3.960 0.796 0.000 0.245 494 G HA3 -0.238 4.199 3.960 0.796 0.000 0.245 494 G C -0.745 173.850 174.900 -0.508 0.000 1.204 494 G CA 0.064 45.095 45.100 -0.116 0.000 0.933 494 G HN 0.845 nan 8.290 nan 0.000 0.574 495 D N 1.701 121.943 120.400 -0.263 0.000 2.359 495 D HA 0.544 5.661 4.640 0.796 0.000 0.230 495 D C -1.034 175.195 176.300 -0.119 0.000 1.118 495 D CA -1.909 51.917 54.000 -0.289 0.000 0.844 495 D CB 1.433 42.390 40.800 0.262 0.000 1.059 495 D HN -0.010 nan 8.370 nan 0.000 0.493 496 P HA -0.061 nan 4.420 nan 0.000 0.222 496 P C 0.951 178.266 177.300 0.025 0.000 1.147 496 P CA 0.727 63.799 63.100 -0.047 0.000 0.790 496 P CB 0.256 31.928 31.700 -0.047 0.000 0.780 497 A N -0.154 122.707 122.820 0.068 0.000 2.019 497 A HA -0.159 4.638 4.320 0.796 0.000 0.219 497 A C 1.717 179.376 177.584 0.126 0.000 1.164 497 A CA 1.544 53.650 52.037 0.115 0.000 0.644 497 A CB -0.921 18.176 19.000 0.161 0.000 0.805 497 A HN 0.160 nan 8.150 nan 0.000 0.449 498 N N -0.582 118.184 118.700 0.110 0.000 2.234 498 N HA 0.162 5.379 4.740 0.796 0.000 0.227 498 N C 1.081 176.635 175.510 0.074 0.000 1.151 498 N CA 0.173 53.298 53.050 0.126 0.000 0.865 498 N CB 0.687 39.255 38.487 0.135 0.000 1.066 498 N HN 0.203 nan 8.380 nan 0.000 0.515 499 V N 0.990 120.925 119.914 0.034 0.000 2.261 499 V HA -0.261 4.336 4.120 0.796 0.000 0.246 499 V C 2.584 178.663 176.094 -0.025 0.000 1.047 499 V CA 1.819 64.108 62.300 -0.017 0.000 1.015 499 V CB -0.354 31.468 31.823 -0.000 0.000 0.642 499 V HN 0.352 nan 8.190 nan 0.000 0.446 500 Q N -1.000 118.803 119.800 0.004 0.000 2.050 500 Q HA -0.256 4.561 4.340 0.796 0.000 0.202 500 Q C 2.160 178.034 176.000 -0.210 0.000 0.980 500 Q CA 2.336 58.093 55.803 -0.077 0.000 0.840 500 Q CB -0.249 28.480 28.738 -0.015 0.000 0.898 500 Q HN 0.624 nan 8.270 nan 0.000 0.424 501 F N 0.829 120.606 119.950 -0.289 0.000 2.102 501 F HA -0.211 4.790 4.527 0.788 0.000 0.298 501 F C 2.149 177.818 175.800 -0.219 0.000 1.105 501 F CA 1.984 59.781 58.000 -0.338 0.000 1.239 501 F CB -0.594 38.330 39.000 -0.126 0.000 0.991 501 F HN 0.022 nan 8.300 nan 0.000 0.474 502 T N 0.288 114.761 114.554 -0.134 0.000 2.699 502 T HA -0.238 4.589 4.350 0.796 0.000 0.268 502 T C 1.717 176.320 174.700 -0.161 0.000 1.036 502 T CA 1.973 63.962 62.100 -0.185 0.000 1.147 502 T CB -0.375 68.374 68.868 -0.198 0.000 0.862 502 T HN 0.453 nan 8.240 nan 0.000 0.446 503 E N 0.355 120.461 120.200 -0.158 0.000 2.107 503 E HA 0.027 4.854 4.350 0.796 0.000 0.191 503 E C 2.245 178.742 176.600 -0.171 0.000 0.982 503 E CA 0.630 56.964 56.400 -0.109 0.000 0.809 503 E CB -0.202 29.445 29.700 -0.090 0.000 0.756 503 E HN 0.478 nan 8.360 nan 0.000 0.459 504 I N 0.987 121.382 120.570 -0.293 0.000 2.226 504 I HA -0.322 4.325 4.170 0.796 0.000 0.245 504 I C 2.449 178.383 176.117 -0.305 0.000 1.100 504 I CA 0.708 61.826 61.300 -0.302 0.000 1.374 504 I CB -0.333 37.439 38.000 -0.379 0.000 1.057 504 I HN 0.245 nan 8.210 nan 0.000 0.413 505 C N 0.910 119.943 119.300 -0.444 0.000 2.413 505 C HA -0.183 4.754 4.460 0.796 0.000 0.277 505 C C 2.712 177.677 174.990 -0.042 0.000 1.228 505 C CA 0.743 59.557 59.018 -0.341 0.000 1.731 505 C CB -0.883 26.554 27.740 -0.504 0.000 2.042 505 C HN 0.425 nan 8.230 nan 0.000 0.468 506 I N 0.472 121.079 120.570 0.062 0.000 2.163 506 I HA -0.300 4.348 4.170 0.796 0.000 0.243 506 I C 2.745 178.857 176.117 -0.008 0.000 1.085 506 I CA 1.857 63.219 61.300 0.104 0.000 1.347 506 I CB -0.680 37.384 38.000 0.106 0.000 1.044 506 I HN 0.478 nan 8.210 nan 0.000 0.408 507 Q N 0.356 120.114 119.800 -0.071 0.000 2.226 507 Q HA -0.232 4.586 4.340 0.796 0.000 0.204 507 Q C 2.057 177.969 176.000 -0.147 0.000 0.975 507 Q CA 1.195 56.928 55.803 -0.116 0.000 0.866 507 Q CB 0.146 28.795 28.738 -0.149 0.000 0.915 507 Q HN 0.466 nan 8.270 nan 0.000 0.440 508 Q N -1.407 118.307 119.800 -0.144 0.000 2.432 508 Q HA 0.081 4.899 4.340 0.796 0.000 0.205 508 Q C 0.890 176.830 176.000 -0.100 0.000 0.945 508 Q CA 1.094 56.808 55.803 -0.148 0.000 0.924 508 Q CB 1.278 29.919 28.738 -0.162 0.000 1.016 508 Q HN 0.566 nan 8.270 nan 0.000 0.503 509 G N -0.429 108.343 108.800 -0.046 0.000 2.200 509 G HA2 -0.167 4.270 3.960 0.796 0.000 0.145 509 G HA3 -0.167 4.270 3.960 0.796 0.000 0.145 509 G C -0.681 174.251 174.900 0.053 0.000 1.021 509 G CA -0.454 44.634 45.100 -0.021 0.000 0.720 509 G HN 0.202 nan 8.290 nan 0.000 0.494 510 W N 2.815 124.044 121.300 -0.118 0.000 2.210 510 W HA 0.595 5.727 4.660 0.787 0.000 0.330 510 W C 0.384 176.873 176.519 -0.051 0.000 1.334 510 W CA -0.403 56.889 57.345 -0.089 0.000 1.227 510 W CB 0.588 29.994 29.460 -0.090 0.000 1.178 510 W HN 0.058 nan 8.180 nan 0.000 0.560 511 K N 5.924 126.044 120.400 -0.466 0.000 2.250 511 K HA 0.485 5.282 4.320 0.796 0.000 0.280 511 K C 0.079 176.011 176.600 -1.114 0.000 1.098 511 K CA -0.424 55.534 56.287 -0.549 0.000 0.916 511 K CB 0.352 32.649 32.500 -0.339 0.000 1.209 511 K HN 0.449 nan 8.250 nan 0.000 0.461 512 A N 4.142 126.366 122.820 -0.995 0.000 2.409 512 A HA 0.234 5.031 4.320 0.796 0.000 0.262 512 A C -1.558 175.683 177.584 -0.573 0.000 1.113 512 A CA -1.170 50.194 52.037 -1.122 0.000 0.790 512 A CB 0.075 18.915 19.000 -0.267 0.000 1.046 512 A HN 0.503 nan 8.150 nan 0.000 0.496 513 P HA 0.011 nan 4.420 nan 0.000 0.245 513 P C -0.044 177.117 177.300 -0.231 0.000 1.212 513 P CA -0.162 62.802 63.100 -0.226 0.000 0.774 513 P CB 0.173 31.820 31.700 -0.088 0.000 0.999 514 R N -0.925 119.347 120.500 -0.381 0.000 3.333 514 R HA -0.115 4.702 4.340 0.796 0.000 0.256 514 R C 0.611 176.688 176.300 -0.371 0.000 1.010 514 R CA 0.968 56.609 56.100 -0.765 0.000 0.680 514 R CB -2.638 27.306 30.300 -0.593 0.000 1.102 514 R HN 0.391 nan 8.270 nan 0.000 0.440 515 G N -0.829 107.922 108.800 -0.083 0.000 2.667 515 G HA2 0.469 4.906 3.960 0.796 0.000 0.310 515 G HA3 0.469 4.906 3.960 0.796 0.000 0.310 515 G C 0.564 175.554 174.900 0.150 0.000 1.259 515 G CA -0.464 44.665 45.100 0.047 0.000 1.019 515 G HN 0.195 nan 8.290 nan 0.000 0.496 516 R N -1.353 119.184 120.500 0.062 0.000 2.161 516 R HA 0.178 4.996 4.340 0.796 0.000 0.213 516 R C 0.007 176.075 176.300 -0.386 0.000 1.055 516 R CA 0.715 56.740 56.100 -0.126 0.000 0.996 516 R CB -0.061 30.111 30.300 -0.214 0.000 0.901 516 R HN 0.384 nan 8.270 nan 0.000 0.456 517 F N 1.194 121.189 119.950 0.074 0.000 2.623 517 F HA 0.261 5.264 4.527 0.793 0.000 0.361 517 F C -1.078 174.820 175.800 0.163 0.000 1.469 517 F CA -1.096 56.766 58.000 -0.230 0.000 1.126 517 F CB 0.939 39.645 39.000 -0.491 0.000 1.221 517 F HN -0.192 nan 8.300 nan 0.000 0.536 518 D N 1.698 122.391 120.400 0.489 0.000 2.339 518 D HA 0.156 5.273 4.640 0.796 0.000 0.241 518 D C 0.260 176.905 176.300 0.576 0.000 1.183 518 D CA -0.008 54.317 54.000 0.541 0.000 0.859 518 D CB 1.981 43.133 40.800 0.588 0.000 1.067 518 D HN -0.073 nan 8.370 nan 0.000 0.484 519 V N 3.749 123.942 119.914 0.465 0.000 2.475 519 V HA -0.100 4.497 4.120 0.796 0.000 0.292 519 V C 1.117 177.282 176.094 0.119 0.000 1.003 519 V CA -0.018 62.396 62.300 0.191 0.000 1.120 519 V CB -0.321 31.563 31.823 0.102 0.000 0.937 519 V HN 0.370 nan 8.190 nan 0.000 0.476 520 L N 8.929 130.120 121.223 -0.054 0.000 2.483 520 L HA 0.200 5.017 4.340 0.796 0.000 0.275 520 L C -1.591 175.104 176.870 -0.290 0.000 1.220 520 L CA -1.044 53.623 54.840 -0.289 0.000 0.833 520 L CB 0.244 42.237 42.059 -0.111 0.000 1.102 520 L HN 0.478 nan 8.230 nan 0.000 0.490 521 P HA 0.211 nan 4.420 nan 0.000 0.276 521 P C -0.956 176.268 177.300 -0.127 0.000 1.252 521 P CA -0.488 62.410 63.100 -0.337 0.000 0.802 521 P CB 0.860 32.185 31.700 -0.625 0.000 1.035 522 L N 1.105 122.327 121.223 -0.002 0.000 2.375 522 L HA 0.389 5.207 4.340 0.796 0.000 0.271 522 L C 0.540 177.466 176.870 0.093 0.000 1.107 522 L CA -0.598 54.305 54.840 0.105 0.000 0.806 522 L CB 0.381 42.538 42.059 0.164 0.000 1.146 522 L HN 0.214 nan 8.230 nan 0.000 0.447 523 L N 4.587 125.904 121.223 0.156 0.000 2.353 523 L HA 0.471 5.289 4.340 0.796 0.000 0.270 523 L C -0.912 175.937 176.870 -0.036 0.000 1.003 523 L CA -0.250 54.585 54.840 -0.008 0.000 0.862 523 L CB 1.109 43.171 42.059 0.005 0.000 1.221 523 L HN 0.463 nan 8.230 nan 0.000 0.430 524 L N 3.952 125.145 121.223 -0.051 0.000 2.307 524 L HA 0.503 5.321 4.340 0.796 0.000 0.284 524 L C -0.239 176.515 176.870 -0.193 0.000 1.023 524 L CA -0.392 54.416 54.840 -0.054 0.000 0.810 524 L CB 1.836 43.910 42.059 0.024 0.000 1.231 524 L HN 0.559 nan 8.230 nan 0.000 0.423 525 Q N 3.014 122.695 119.800 -0.198 0.000 2.331 525 Q HA 0.739 5.556 4.340 0.796 0.000 0.267 525 Q C -1.500 174.305 176.000 -0.325 0.000 1.006 525 Q CA -0.634 55.009 55.803 -0.267 0.000 0.818 525 Q CB 2.215 30.855 28.738 -0.163 0.000 1.276 525 Q HN 0.767 nan 8.270 nan 0.000 0.450 526 A N 3.987 126.537 122.820 -0.451 0.000 2.342 526 A HA 0.390 5.188 4.320 0.796 0.000 0.323 526 A C 0.073 177.139 177.584 -0.863 0.000 1.125 526 A CA -0.360 51.138 52.037 -0.897 0.000 0.785 526 A CB 0.786 19.485 19.000 -0.501 0.000 1.221 526 A HN 1.156 nan 8.150 nan 0.000 0.463 527 N N 0.832 118.701 118.700 -1.385 0.000 2.725 527 N HA -0.258 4.959 4.740 0.796 0.000 0.249 527 N C 1.028 176.362 175.510 -0.294 0.000 1.103 527 N CA 1.270 54.011 53.050 -0.516 0.000 0.707 527 N CB -0.618 37.739 38.487 -0.217 0.000 1.043 527 N HN 2.238 nan 8.380 nan 0.000 0.553 528 G N -1.366 107.262 108.800 -0.286 0.000 2.184 528 G HA2 -0.335 4.103 3.960 0.796 0.000 0.264 528 G HA3 -0.335 4.103 3.960 0.796 0.000 0.264 528 G C 0.191 175.009 174.900 -0.136 0.000 0.975 528 G CA 0.529 45.529 45.100 -0.167 0.000 0.642 528 G HN 0.576 nan 8.290 nan 0.000 0.536 529 N N 1.391 119.969 118.700 -0.204 0.000 2.326 529 N HA 0.237 5.454 4.740 0.796 0.000 0.239 529 N C -0.009 175.370 175.510 -0.218 0.000 1.301 529 N CA -0.065 52.899 53.050 -0.142 0.000 0.909 529 N CB 0.283 38.688 38.487 -0.138 0.000 1.156 529 N HN 0.223 nan 8.380 nan 0.000 0.462 530 D N 1.362 121.677 120.400 -0.141 0.000 2.443 530 D HA 0.096 5.213 4.640 0.796 0.000 0.239 530 D C -1.819 174.242 176.300 -0.398 0.000 1.136 530 D CA -0.409 53.414 54.000 -0.295 0.000 0.879 530 D CB 0.113 40.944 40.800 0.050 0.000 1.195 530 D HN 0.285 nan 8.370 nan 0.000 0.443 531 P HA 0.129 nan 4.420 nan 0.000 0.272 531 P C -0.550 176.510 177.300 -0.399 0.000 1.230 531 P CA -0.184 62.523 63.100 -0.656 0.000 0.788 531 P CB 1.189 32.086 31.700 -1.338 0.000 0.949 532 E N 0.589 120.596 120.200 -0.322 0.000 2.277 532 E HA 0.481 5.309 4.350 0.796 0.000 0.266 532 E C -0.547 175.769 176.600 -0.474 0.000 0.901 532 E CA -1.012 55.162 56.400 -0.376 0.000 0.782 532 E CB 1.518 30.970 29.700 -0.413 0.000 1.228 532 E HN 0.334 nan 8.360 nan 0.000 0.424 533 L N 2.015 122.877 121.223 -0.603 0.000 2.357 533 L HA 0.489 5.307 4.340 0.796 0.000 0.273 533 L C -0.913 175.406 176.870 -0.919 0.000 1.080 533 L CA -0.226 54.298 54.840 -0.527 0.000 0.803 533 L CB 0.368 42.219 42.059 -0.345 0.000 1.174 533 L HN 0.441 nan 8.230 nan 0.000 0.443 534 F N 0.417 120.159 119.950 -0.347 0.000 2.596 534 F HA 0.306 4.366 4.527 -0.778 0.000 0.311 534 F C -0.261 175.324 175.800 -0.359 0.000 1.116 534 F CA -0.760 56.906 58.000 -0.556 0.000 0.957 534 F CB 1.878 40.204 39.000 -1.125 0.000 1.250 534 F HN 0.268 nan 8.300 nan 0.000 0.444 535 Q N 2.983 122.742 119.800 -0.068 0.000 2.296 535 Q HA 0.531 5.348 4.340 0.796 0.000 0.257 535 Q C -0.566 175.566 176.000 0.220 0.000 0.942 535 Q CA -0.219 55.634 55.803 0.083 0.000 0.939 535 Q CB 0.812 29.635 28.738 0.143 0.000 1.198 535 Q HN 0.560 nan 8.270 nan 0.000 0.429 536 I N 6.846 127.591 120.570 0.291 0.000 2.826 536 I HA -0.008 4.639 4.170 0.796 0.000 0.295 536 I C -1.808 174.452 176.117 0.238 0.000 1.213 536 I CA -1.362 60.140 61.300 0.336 0.000 1.436 536 I CB 0.211 38.311 38.000 0.167 0.000 1.348 536 I HN 0.562 nan 8.210 nan 0.000 0.570 537 P HA -0.003 nan 4.420 nan 0.000 0.260 537 P C -2.012 175.354 177.300 0.110 0.000 1.185 537 P CA -0.710 62.482 63.100 0.153 0.000 0.763 537 P CB 0.106 31.873 31.700 0.112 0.000 0.776 538 P HA -0.214 nan 4.420 nan 0.000 0.217 538 P C 1.314 178.656 177.300 0.071 0.000 1.148 538 P CA 1.339 64.495 63.100 0.093 0.000 0.828 538 P CB -0.155 31.602 31.700 0.096 0.000 0.783 539 E N -0.122 120.115 120.200 0.062 0.000 2.478 539 E HA -0.089 4.738 4.350 0.796 0.000 0.198 539 E C 1.517 178.140 176.600 0.038 0.000 1.046 539 E CA 0.784 57.212 56.400 0.046 0.000 0.870 539 E CB -0.898 28.826 29.700 0.039 0.000 0.818 539 E HN 0.320 nan 8.360 nan 0.000 0.527 540 L N 0.878 122.126 121.223 0.042 0.000 2.446 540 L HA 0.117 4.935 4.340 0.796 0.000 0.219 540 L C 0.672 177.564 176.870 0.036 0.000 1.116 540 L CA 0.030 54.890 54.840 0.032 0.000 0.844 540 L CB 0.422 42.493 42.059 0.022 0.000 0.970 540 L HN -0.101 nan 8.230 nan 0.000 0.457 541 V N 2.493 122.432 119.914 0.042 0.000 2.299 541 V HA 0.093 4.690 4.120 0.796 0.000 0.255 541 V C 0.144 176.270 176.094 0.053 0.000 1.100 541 V CA -0.503 61.820 62.300 0.039 0.000 0.938 541 V CB 0.876 32.717 31.823 0.029 0.000 1.139 541 V HN 0.079 nan 8.190 nan 0.000 0.490 542 L N 5.756 127.013 121.223 0.056 0.000 2.433 542 L HA 0.346 5.163 4.340 0.796 0.000 0.275 542 L C 0.214 177.121 176.870 0.061 0.000 1.128 542 L CA 0.797 55.662 54.840 0.043 0.000 0.875 542 L CB -0.031 42.045 42.059 0.029 0.000 1.171 542 L HN 0.643 nan 8.230 nan 0.000 0.463 543 E N 3.378 123.600 120.200 0.036 0.000 2.244 543 E HA 0.578 5.405 4.350 0.796 0.000 0.266 543 E C -1.336 175.228 176.600 -0.060 0.000 0.914 543 E CA -1.032 55.395 56.400 0.046 0.000 0.794 543 E CB 2.435 32.196 29.700 0.100 0.000 1.210 543 E HN 0.388 nan 8.360 nan 0.000 0.414 544 V N 3.667 123.520 119.914 -0.100 0.000 2.378 544 V HA 0.292 4.889 4.120 0.796 0.000 0.288 544 V C -2.252 173.830 176.094 -0.021 0.000 1.016 544 V CA -2.001 60.197 62.300 -0.170 0.000 0.840 544 V CB 1.261 32.773 31.823 -0.518 0.000 0.994 544 V HN 0.555 nan 8.190 nan 0.000 0.431 545 P HA 0.199 nan 4.420 nan 0.000 0.268 545 P C -0.759 176.600 177.300 0.098 0.000 1.204 545 P CA -0.067 63.047 63.100 0.024 0.000 0.768 545 P CB 0.824 32.535 31.700 0.018 0.000 0.842 546 I N 4.610 125.278 120.570 0.163 0.000 2.297 546 I HA 0.257 4.904 4.170 0.796 0.000 0.291 546 I C 1.178 177.518 176.117 0.373 0.000 1.033 546 I CA -0.436 61.039 61.300 0.292 0.000 1.253 546 I CB 0.102 38.352 38.000 0.418 0.000 1.396 546 I HN 0.382 nan 8.210 nan 0.000 0.476 547 R N 5.311 125.995 120.500 0.306 0.000 2.873 547 R HA 0.523 5.341 4.340 0.796 0.000 0.264 547 R C -0.887 175.484 176.300 0.118 0.000 1.026 547 R CA -0.653 55.627 56.100 0.299 0.000 1.002 547 R CB 1.904 32.345 30.300 0.236 0.000 1.174 547 R HN 0.529 nan 8.270 nan 0.000 0.488 548 H N 1.808 120.766 119.070 -0.187 0.000 2.472 548 H HA 0.300 5.333 4.556 0.796 0.000 0.338 548 H C -1.808 173.158 175.328 -0.604 0.000 1.133 548 H CA -2.107 53.629 56.048 -0.520 0.000 1.216 548 H CB 2.382 31.706 29.762 -0.730 0.000 1.497 548 H HN 0.319 nan 8.280 nan 0.000 0.500 549 P HA 0.017 nan 4.420 nan 0.000 0.233 549 P C 0.515 177.503 177.300 -0.519 0.000 1.167 549 P CA 0.982 63.373 63.100 -1.181 0.000 0.770 549 P CB 0.672 31.485 31.700 -1.478 0.000 0.837 550 K N -1.841 118.387 120.400 -0.286 0.000 2.424 550 K HA 0.205 5.003 4.320 0.796 0.000 0.198 550 K C 0.348 176.814 176.600 -0.224 0.000 1.190 550 K CA 0.037 56.152 56.287 -0.286 0.000 0.935 550 K CB 0.400 32.624 32.500 -0.461 0.000 1.087 550 K HN 0.069 nan 8.250 nan 0.000 0.524 551 F N 2.104 121.939 119.950 -0.192 0.000 2.334 551 F HA 0.141 5.145 4.527 0.795 0.000 0.367 551 F C 0.739 176.247 175.800 -0.487 0.000 1.115 551 F CA -1.019 56.633 58.000 -0.580 0.000 1.116 551 F CB 1.100 39.347 39.000 -1.255 0.000 1.230 551 F HN -0.044 nan 8.300 nan 0.000 0.484 552 D N 3.657 124.006 120.400 -0.085 0.000 2.123 552 D HA -0.213 4.904 4.640 0.796 0.000 0.196 552 D C 2.116 178.442 176.300 0.044 0.000 0.992 552 D CA 1.455 55.461 54.000 0.010 0.000 0.833 552 D CB -0.162 40.694 40.800 0.093 0.000 0.954 552 D HN 0.719 nan 8.370 nan 0.000 0.455 553 W N 0.473 121.874 121.300 0.168 0.000 2.421 553 W HA -0.097 5.040 4.660 0.795 0.000 0.270 553 W C 1.806 178.409 176.519 0.140 0.000 1.233 553 W CA -0.254 57.156 57.345 0.108 0.000 1.226 553 W CB -1.325 28.155 29.460 0.034 0.000 1.121 553 W HN -0.154 nan 8.180 nan 0.000 0.579 554 F N 3.721 123.508 119.950 -0.272 0.000 2.091 554 F HA -0.312 4.692 4.527 0.795 0.000 0.299 554 F C 2.844 178.699 175.800 0.093 0.000 1.103 554 F CA 3.460 61.384 58.000 -0.126 0.000 1.228 554 F CB -0.387 38.437 39.000 -0.293 0.000 0.984 554 F HN -0.122 nan 8.300 nan 0.000 0.477 555 K N -0.349 120.196 120.400 0.241 0.000 2.160 555 K HA -0.220 4.577 4.320 0.796 0.000 0.206 555 K C 1.215 177.876 176.600 0.102 0.000 1.047 555 K CA 2.023 58.415 56.287 0.174 0.000 0.930 555 K CB -0.613 31.978 32.500 0.151 0.000 0.720 555 K HN 0.225 nan 8.250 nan 0.000 0.450 556 D N 1.126 121.595 120.400 0.116 0.000 2.363 556 D HA -0.010 5.108 4.640 0.796 0.000 0.220 556 D C 1.747 178.077 176.300 0.049 0.000 0.994 556 D CA 0.454 54.509 54.000 0.091 0.000 0.890 556 D CB 0.055 40.927 40.800 0.120 0.000 0.906 556 D HN 0.283 nan 8.370 nan 0.000 0.530 557 L N -0.044 121.175 121.223 -0.007 0.000 2.362 557 L HA -0.019 4.798 4.340 0.796 0.000 0.219 557 L C 1.579 178.440 176.870 -0.016 0.000 1.134 557 L CA 0.752 55.550 54.840 -0.070 0.000 0.807 557 L CB -0.393 41.508 42.059 -0.262 0.000 0.927 557 L HN 0.120 nan 8.230 nan 0.000 0.447 558 G N 0.404 109.212 108.800 0.014 0.000 2.160 558 G HA2 -0.272 4.165 3.960 0.796 0.000 0.244 558 G HA3 -0.272 4.165 3.960 0.796 0.000 0.244 558 G C 0.062 174.991 174.900 0.048 0.000 1.022 558 G CA -0.176 44.961 45.100 0.061 0.000 0.741 558 G HN 0.236 nan 8.290 nan 0.000 0.508 559 L N 0.007 121.205 121.223 -0.041 0.000 2.312 559 L HA 0.691 5.508 4.340 0.796 0.000 0.281 559 L C 0.692 177.430 176.870 -0.221 0.000 1.070 559 L CA -0.492 54.260 54.840 -0.147 0.000 0.805 559 L CB 1.354 43.305 42.059 -0.179 0.000 1.174 559 L HN 0.445 nan 8.230 nan 0.000 0.434 560 K N 1.892 121.952 120.400 -0.566 0.000 2.512 560 K HA 0.551 5.348 4.320 0.796 0.000 0.263 560 K C -1.814 174.809 176.600 0.038 0.000 0.966 560 K CA -1.015 55.105 56.287 -0.278 0.000 0.851 560 K CB 2.622 34.892 32.500 -0.383 0.000 1.395 560 K HN 0.540 nan 8.250 nan 0.000 0.440 561 W N 2.181 123.509 121.300 0.046 0.000 3.062 561 W HA 0.370 5.511 4.660 0.801 0.000 0.336 561 W C -1.261 175.406 176.519 0.247 0.000 1.224 561 W CA -0.906 56.549 57.345 0.183 0.000 1.159 561 W CB 1.879 31.323 29.460 -0.026 0.000 1.454 561 W HN 0.720 nan 8.180 nan 0.000 0.569 562 Y N -0.022 120.244 120.300 -0.057 0.000 2.335 562 Y HA 0.580 5.611 4.550 0.802 0.000 0.323 562 Y C 0.994 177.134 175.900 0.400 0.000 1.224 562 Y CA -0.212 57.922 58.100 0.058 0.000 1.241 562 Y CB 0.442 38.798 38.460 -0.172 0.000 1.235 562 Y HN 0.454 nan 8.280 nan 0.000 0.492 563 G N 1.334 110.376 108.800 0.403 0.000 2.511 563 G HA2 -0.022 4.415 3.960 0.796 0.000 0.217 563 G HA3 -0.022 4.415 3.960 0.796 0.000 0.217 563 G C -0.283 174.939 174.900 0.537 0.000 1.133 563 G CA 0.128 45.516 45.100 0.479 0.000 0.792 563 G HN 0.517 nan 8.290 nan 0.000 0.539 564 L N 2.355 123.866 121.223 0.479 0.000 2.295 564 L HA 0.481 5.298 4.340 0.796 0.000 0.281 564 L C -2.353 174.655 176.870 0.230 0.000 1.018 564 L CA -2.672 52.344 54.840 0.293 0.000 0.841 564 L CB 1.841 44.018 42.059 0.197 0.000 1.218 564 L HN -0.187 nan 8.230 nan 0.000 0.424 565 P HA 0.374 nan 4.420 nan 0.000 0.287 565 P C -1.393 175.808 177.300 -0.163 0.000 1.294 565 P CA -0.353 62.601 63.100 -0.244 0.000 0.776 565 P CB 1.492 32.679 31.700 -0.854 0.000 0.889 566 A N 4.176 126.903 122.820 -0.155 0.000 2.651 566 A HA 0.401 5.198 4.320 0.796 0.000 0.290 566 A C -0.499 176.840 177.584 -0.408 0.000 1.185 566 A CA -0.608 51.267 52.037 -0.270 0.000 0.746 566 A CB 0.704 19.580 19.000 -0.206 0.000 1.213 566 A HN 0.290 nan 8.150 nan 0.000 0.429 567 V N 2.788 122.274 119.914 -0.714 0.000 2.508 567 V HA 0.316 4.913 4.120 0.796 0.000 0.281 567 V C 1.188 176.834 176.094 -0.747 0.000 1.041 567 V CA 1.094 62.934 62.300 -0.768 0.000 1.016 567 V CB 1.213 32.408 31.823 -1.046 0.000 0.984 567 V HN 1.093 nan 8.190 nan 0.000 0.478 568 S N 1.791 117.253 115.700 -0.397 0.000 2.733 568 S HA 0.056 5.004 4.470 0.796 0.000 0.247 568 S C 0.814 175.335 174.600 -0.132 0.000 1.043 568 S CA -0.099 57.956 58.200 -0.241 0.000 1.066 568 S CB -0.086 63.008 63.200 -0.176 0.000 1.045 568 S HN 0.792 nan 8.310 nan 0.000 0.586 569 N N 1.197 119.806 118.700 -0.150 0.000 2.230 569 N HA 0.282 5.500 4.740 0.796 0.000 0.202 569 N C 0.116 175.558 175.510 -0.113 0.000 1.119 569 N CA -0.251 52.717 53.050 -0.136 0.000 0.851 569 N CB -0.224 38.160 38.487 -0.172 0.000 0.990 569 N HN 0.383 nan 8.380 nan 0.000 0.497 570 M N 0.336 119.929 119.600 -0.011 0.000 2.494 570 M HA 0.367 5.324 4.480 0.796 0.000 0.300 570 M C -0.593 175.808 176.300 0.169 0.000 1.189 570 M CA -0.894 54.467 55.300 0.101 0.000 0.982 570 M CB 1.990 34.741 32.600 0.252 0.000 1.534 570 M HN 0.012 nan 8.290 nan 0.000 0.488 571 L N 2.422 123.757 121.223 0.187 0.000 2.325 571 L HA 0.456 5.274 4.340 0.796 0.000 0.281 571 L C -1.347 175.654 176.870 0.219 0.000 1.004 571 L CA -0.931 54.012 54.840 0.172 0.000 0.823 571 L CB 1.273 43.372 42.059 0.067 0.000 1.236 571 L HN 0.526 nan 8.230 nan 0.000 0.415 572 L N 5.120 126.483 121.223 0.233 0.000 2.281 572 L HA 0.379 5.196 4.340 0.796 0.000 0.285 572 L C -0.277 176.639 176.870 0.077 0.000 1.074 572 L CA 0.432 55.297 54.840 0.041 0.000 0.817 572 L CB 1.045 43.127 42.059 0.037 0.000 1.168 572 L HN 0.698 nan 8.230 nan 0.000 0.434 573 E N 5.836 126.003 120.200 -0.054 0.000 2.113 573 E HA 0.485 5.313 4.350 0.796 0.000 0.273 573 E C -1.389 175.157 176.600 -0.090 0.000 0.924 573 E CA -0.483 55.893 56.400 -0.039 0.000 0.764 573 E CB 0.873 30.542 29.700 -0.052 0.000 1.104 573 E HN 0.705 nan 8.360 nan 0.000 0.406 574 I N 3.078 123.602 120.570 -0.077 0.000 2.498 574 I HA 0.329 4.977 4.170 0.796 0.000 0.290 574 I C 0.835 176.718 176.117 -0.390 0.000 1.032 574 I CA -0.683 60.436 61.300 -0.301 0.000 1.073 574 I CB 2.103 39.887 38.000 -0.360 0.000 1.251 574 I HN 0.843 nan 8.210 nan 0.000 0.426 575 G N 4.160 112.661 108.800 -0.498 0.000 2.379 575 G HA2 -0.134 4.304 3.960 0.796 0.000 0.297 575 G HA3 -0.134 4.304 3.960 0.796 0.000 0.297 575 G C 1.056 175.986 174.900 0.051 0.000 1.004 575 G CA 0.869 45.882 45.100 -0.146 0.000 0.921 575 G HN 1.607 nan 8.290 nan 0.000 0.511 576 G N -2.135 106.658 108.800 -0.011 0.000 2.184 576 G HA2 -0.267 4.170 3.960 0.796 0.000 0.264 576 G HA3 -0.267 4.170 3.960 0.796 0.000 0.264 576 G C 0.491 175.356 174.900 -0.059 0.000 0.975 576 G CA 0.685 45.787 45.100 0.005 0.000 0.642 576 G HN 1.300 nan 8.290 nan 0.000 0.536 577 L N 0.399 121.531 121.223 -0.151 0.000 2.357 577 L HA 0.608 5.425 4.340 0.796 0.000 0.273 577 L C 0.349 176.980 176.870 -0.398 0.000 1.080 577 L CA -0.538 54.098 54.840 -0.340 0.000 0.803 577 L CB 1.205 42.947 42.059 -0.529 0.000 1.174 577 L HN 0.128 nan 8.230 nan 0.000 0.443 578 E N 2.471 122.359 120.200 -0.519 0.000 2.185 578 E HA 0.349 5.176 4.350 0.796 0.000 0.261 578 E C -1.521 174.767 176.600 -0.520 0.000 0.879 578 E CA -0.391 55.797 56.400 -0.353 0.000 0.756 578 E CB 1.641 31.230 29.700 -0.185 0.000 1.152 578 E HN 0.283 nan 8.360 nan 0.000 0.416 579 F N 1.890 121.813 119.950 -0.045 0.000 2.293 579 F HA 0.104 5.107 4.527 0.793 0.000 0.370 579 F C 1.409 177.239 175.800 0.050 0.000 1.090 579 F CA -0.458 57.537 58.000 -0.009 0.000 1.133 579 F CB 1.153 40.133 39.000 -0.034 0.000 1.360 579 F HN 0.391 nan 8.300 nan 0.000 0.489 580 S N 1.074 116.878 115.700 0.173 0.000 2.527 580 S HA 0.360 5.307 4.470 0.796 0.000 0.222 580 S C 0.717 175.429 174.600 0.186 0.000 0.985 580 S CA 0.127 58.410 58.200 0.139 0.000 0.921 580 S CB 0.177 63.431 63.200 0.091 0.000 0.772 580 S HN 0.482 nan 8.310 nan 0.000 0.529 581 A N 1.085 124.074 122.820 0.281 0.000 2.410 581 A HA 0.599 5.397 4.320 0.796 0.000 0.289 581 A C -0.126 177.705 177.584 0.413 0.000 1.200 581 A CA -0.684 51.553 52.037 0.334 0.000 0.751 581 A CB 0.323 19.542 19.000 0.364 0.000 1.161 581 A HN 0.983 nan 8.150 nan 0.000 0.459 582 C N 0.645 120.134 119.300 0.315 0.000 3.235 582 C HA 0.444 5.381 4.460 0.796 0.000 0.198 582 C C -2.829 172.312 174.990 0.251 0.000 1.527 582 C CA -1.722 57.454 59.018 0.263 0.000 1.167 582 C CB -0.360 27.564 27.740 0.307 0.000 1.938 582 C HN 0.558 nan 8.230 nan 0.000 0.593 583 P HA 0.230 nan 4.420 nan 0.000 0.262 583 P C -0.499 176.820 177.300 0.032 0.000 1.182 583 P CA 1.149 64.214 63.100 -0.059 0.000 0.761 583 P CB 0.251 31.875 31.700 -0.128 0.000 0.795 584 F N 0.177 120.051 119.950 -0.125 0.000 2.620 584 F HA 0.808 5.813 4.527 0.798 0.000 0.320 584 F C -0.623 175.091 175.800 -0.143 0.000 1.069 584 F CA -1.243 56.703 58.000 -0.090 0.000 0.953 584 F CB 1.633 40.473 39.000 -0.266 0.000 1.322 584 F HN 0.387 nan 8.300 nan 0.000 0.479 585 S N -0.155 115.648 115.700 0.171 0.000 2.537 585 S HA 0.887 5.835 4.470 0.796 0.000 0.270 585 S C -0.732 173.838 174.600 -0.051 0.000 1.142 585 S CA -0.167 58.056 58.200 0.039 0.000 0.870 585 S CB 1.396 64.697 63.200 0.168 0.000 1.112 585 S HN 1.448 nan 8.310 nan 0.000 0.466 586 G N 0.312 109.023 108.800 -0.148 0.000 3.088 586 G HA2 0.741 5.178 3.960 0.796 0.000 0.197 586 G HA3 0.741 5.178 3.960 0.796 0.000 0.197 586 G C -1.207 173.699 174.900 0.009 0.000 1.611 586 G CA -0.096 44.847 45.100 -0.261 0.000 0.771 586 G HN 1.227 nan 8.290 nan 0.000 0.789 587 W N -1.748 119.549 121.300 -0.006 0.000 3.005 587 W HA 0.766 5.902 4.660 0.794 0.000 0.343 587 W C -1.762 174.754 176.519 -0.006 0.000 1.243 587 W CA -2.254 55.099 57.345 0.012 0.000 1.186 587 W CB 0.357 29.875 29.460 0.096 0.000 1.453 587 W HN 0.403 nan 8.180 nan 0.000 0.575 588 Y N 2.572 123.085 120.300 0.353 0.000 2.304 588 Y HA 0.328 5.355 4.550 0.795 0.000 0.327 588 Y C 1.015 176.994 175.900 0.133 0.000 1.209 588 Y CA -0.776 57.397 58.100 0.122 0.000 1.299 588 Y CB 1.365 39.793 38.460 -0.053 0.000 1.249 588 Y HN 0.408 nan 8.280 nan 0.000 0.519 589 M N 2.447 122.203 119.600 0.261 0.000 2.216 589 M HA 0.287 5.244 4.480 0.796 0.000 0.356 589 M C 1.139 177.440 176.300 0.002 0.000 1.205 589 M CA 0.151 55.535 55.300 0.139 0.000 1.122 589 M CB 1.142 33.802 32.600 0.100 0.000 1.571 589 M HN 0.901 nan 8.290 nan 0.000 0.464 590 G N 1.158 109.921 108.800 -0.061 0.000 2.442 590 G HA2 -0.242 4.195 3.960 0.796 0.000 0.219 590 G HA3 -0.242 4.195 3.960 0.796 0.000 0.219 590 G C 1.197 175.938 174.900 -0.264 0.000 1.141 590 G CA 1.454 46.425 45.100 -0.214 0.000 0.763 590 G HN 0.893 nan 8.290 nan 0.000 0.554 591 T N -0.441 114.000 114.554 -0.188 0.000 2.803 591 T HA -0.106 4.722 4.350 0.796 0.000 0.269 591 T C 1.927 176.457 174.700 -0.283 0.000 1.052 591 T CA 1.687 63.631 62.100 -0.260 0.000 1.136 591 T CB -0.347 68.333 68.868 -0.312 0.000 0.864 591 T HN 0.530 nan 8.240 nan 0.000 0.467 592 E N 1.003 121.055 120.200 -0.248 0.000 2.058 592 E HA -0.078 4.749 4.350 0.796 0.000 0.194 592 E C 2.158 178.453 176.600 -0.509 0.000 0.997 592 E CA 1.558 57.811 56.400 -0.246 0.000 0.801 592 E CB -0.366 29.328 29.700 -0.010 0.000 0.746 592 E HN 0.594 nan 8.360 nan 0.000 0.450 593 I N 0.384 120.472 120.570 -0.803 0.000 2.206 593 I HA -0.089 4.558 4.170 0.796 0.000 0.239 593 I C 2.616 178.154 176.117 -0.966 0.000 1.078 593 I CA 1.103 61.659 61.300 -1.241 0.000 1.367 593 I CB -0.536 36.604 38.000 -1.433 0.000 1.078 593 I HN 0.123 nan 8.210 nan 0.000 0.413 594 G N 0.352 108.796 108.800 -0.593 0.000 2.421 594 G HA2 -0.098 4.339 3.960 0.796 0.000 0.217 594 G HA3 -0.098 4.339 3.960 0.796 0.000 0.217 594 G C 1.622 176.443 174.900 -0.131 0.000 1.143 594 G CA 0.762 45.705 45.100 -0.262 0.000 0.784 594 G HN 0.211 nan 8.290 nan 0.000 0.541 595 V N 0.340 120.132 119.914 -0.203 0.000 2.341 595 V HA 0.047 4.644 4.120 0.796 0.000 0.240 595 V C 2.832 178.851 176.094 -0.124 0.000 1.035 595 V CA 1.081 63.295 62.300 -0.143 0.000 1.033 595 V CB -0.301 31.410 31.823 -0.186 0.000 0.678 595 V HN 0.118 nan 8.190 nan 0.000 0.464 596 R N 0.834 121.225 120.500 -0.180 0.000 2.052 596 R HA 0.032 4.850 4.340 0.796 0.000 0.226 596 R C 2.065 178.306 176.300 -0.097 0.000 1.145 596 R CA 1.190 57.208 56.100 -0.136 0.000 0.952 596 R CB -1.298 28.910 30.300 -0.153 0.000 0.847 596 R HN 0.461 nan 8.270 nan 0.000 0.431 597 N N 0.416 118.972 118.700 -0.239 0.000 2.188 597 N HA -0.123 5.094 4.740 0.796 0.000 0.184 597 N C 1.853 177.421 175.510 0.096 0.000 1.018 597 N CA 1.211 54.131 53.050 -0.216 0.000 0.858 597 N CB -0.266 37.681 38.487 -0.899 0.000 0.989 597 N HN 0.419 nan 8.380 nan 0.000 0.426 598 Y N -1.083 119.146 120.300 -0.118 0.000 2.476 598 Y HA 0.064 5.091 4.550 0.795 0.000 0.283 598 Y C 1.701 177.649 175.900 0.080 0.000 1.109 598 Y CA 0.086 58.195 58.100 0.016 0.000 1.246 598 Y CB 0.467 38.908 38.460 -0.031 0.000 1.068 598 Y HN 0.077 nan 8.280 nan 0.000 0.552 599 C N -1.138 118.270 119.300 0.180 0.000 3.364 599 C HA 0.159 5.097 4.460 0.796 0.000 0.340 599 C C 0.155 175.186 174.990 0.067 0.000 1.336 599 C CA -0.649 58.437 59.018 0.114 0.000 1.778 599 C CB -0.467 27.317 27.740 0.074 0.000 2.398 599 C HN 0.223 nan 8.230 nan 0.000 0.667 600 D N 2.085 122.515 120.400 0.050 0.000 2.525 600 D HA -0.044 5.073 4.640 0.796 0.000 0.235 600 D C 1.131 177.464 176.300 0.055 0.000 1.137 600 D CA 0.497 54.517 54.000 0.033 0.000 0.868 600 D CB 0.351 41.166 40.800 0.025 0.000 1.180 600 D HN 0.216 nan 8.370 nan 0.000 0.465 601 N N 0.943 119.665 118.700 0.036 0.000 2.094 601 N HA -0.188 5.030 4.740 0.796 0.000 0.191 601 N C 1.164 176.697 175.510 0.038 0.000 1.023 601 N CA 1.391 54.464 53.050 0.039 0.000 0.857 601 N CB 0.067 38.570 38.487 0.027 0.000 1.013 601 N HN 0.414 nan 8.380 nan 0.000 0.426 602 S N -0.329 115.391 115.700 0.034 0.000 2.631 602 S HA 0.216 5.163 4.470 0.796 0.000 0.217 602 S C 1.041 175.662 174.600 0.036 0.000 0.958 602 S CA -0.259 57.960 58.200 0.031 0.000 0.920 602 S CB 0.536 63.755 63.200 0.031 0.000 0.776 602 S HN 0.077 nan 8.310 nan 0.000 0.517 603 R N 0.254 120.789 120.500 0.059 0.000 2.893 603 R HA 0.415 5.233 4.340 0.796 0.000 0.159 603 R C 0.793 177.130 176.300 0.061 0.000 1.366 603 R CA -0.587 55.568 56.100 0.093 0.000 0.929 603 R CB -1.049 29.358 30.300 0.178 0.000 1.796 603 R HN 0.280 nan 8.270 nan 0.000 0.464 604 Y N 1.506 121.911 120.300 0.175 0.000 2.439 604 Y HA -0.011 5.015 4.550 0.794 0.000 0.292 604 Y C 0.720 176.681 175.900 0.102 0.000 1.130 604 Y CA 1.238 59.434 58.100 0.160 0.000 1.254 604 Y CB -0.129 38.486 38.460 0.258 0.000 1.000 604 Y HN 0.543 nan 8.280 nan 0.000 0.554 605 N N 0.966 119.802 118.700 0.226 0.000 2.714 605 N HA -0.218 4.999 4.740 0.796 0.000 0.253 605 N C 0.404 175.994 175.510 0.133 0.000 1.024 605 N CA 0.403 53.538 53.050 0.142 0.000 0.726 605 N CB -1.045 37.497 38.487 0.092 0.000 0.908 605 N HN 0.625 nan 8.380 nan 0.000 0.542 606 I N -2.858 117.798 120.570 0.142 0.000 3.883 606 I HA 0.086 4.733 4.170 0.796 0.000 0.326 606 I C 1.802 177.991 176.117 0.121 0.000 1.283 606 I CA -0.424 60.937 61.300 0.100 0.000 1.161 606 I CB -0.025 37.995 38.000 0.033 0.000 1.012 606 I HN 0.172 nan 8.210 nan 0.000 0.421 607 L N 1.177 122.494 121.223 0.156 0.000 1.990 607 L HA -0.189 4.628 4.340 0.796 0.000 0.213 607 L C 2.765 179.807 176.870 0.285 0.000 1.072 607 L CA 1.783 56.751 54.840 0.213 0.000 0.755 607 L CB -0.535 41.630 42.059 0.176 0.000 0.889 607 L HN 0.355 nan 8.230 nan 0.000 0.432 608 E N -0.040 120.313 120.200 0.255 0.000 2.049 608 E HA -0.290 4.538 4.350 0.796 0.000 0.198 608 E C 2.021 178.649 176.600 0.047 0.000 1.007 608 E CA 1.902 58.408 56.400 0.177 0.000 0.809 608 E CB -0.167 29.597 29.700 0.106 0.000 0.749 608 E HN 0.599 nan 8.360 nan 0.000 0.450 609 E N 0.212 120.432 120.200 0.033 0.000 2.077 609 E HA -0.151 4.676 4.350 0.796 0.000 0.193 609 E C 2.267 178.834 176.600 -0.055 0.000 0.989 609 E CA 1.184 57.565 56.400 -0.032 0.000 0.800 609 E CB -0.016 29.667 29.700 -0.029 0.000 0.746 609 E HN 0.050 nan 8.360 nan 0.000 0.452 610 V N 1.440 121.382 119.914 0.046 0.000 2.307 610 V HA -0.262 4.335 4.120 0.796 0.000 0.245 610 V C 2.361 178.498 176.094 0.072 0.000 1.045 610 V CA 1.807 64.179 62.300 0.121 0.000 1.024 610 V CB -0.783 31.211 31.823 0.285 0.000 0.651 610 V HN 0.334 nan 8.190 nan 0.000 0.449 611 A N -0.495 122.401 122.820 0.127 0.000 1.978 611 A HA -0.265 4.533 4.320 0.796 0.000 0.220 611 A C 2.312 179.825 177.584 -0.118 0.000 1.170 611 A CA 2.035 54.131 52.037 0.099 0.000 0.636 611 A CB -0.455 18.687 19.000 0.237 0.000 0.810 611 A HN 0.540 nan 8.150 nan 0.000 0.448 612 K N -0.531 119.757 120.400 -0.187 0.000 2.057 612 K HA -0.095 4.702 4.320 0.796 0.000 0.206 612 K C 1.918 178.295 176.600 -0.373 0.000 1.050 612 K CA 1.220 57.348 56.287 -0.265 0.000 0.935 612 K CB -0.123 32.239 32.500 -0.231 0.000 0.715 612 K HN 0.240 nan 8.250 nan 0.000 0.439 613 K N 0.449 120.528 120.400 -0.535 0.000 2.211 613 K HA -0.026 4.772 4.320 0.796 0.000 0.203 613 K C 1.829 177.811 176.600 -1.030 0.000 1.050 613 K CA 1.049 56.710 56.287 -1.043 0.000 0.945 613 K CB 0.015 31.454 32.500 -1.769 0.000 0.732 613 K HN 0.242 nan 8.250 nan 0.000 0.451 614 M N 0.083 119.363 119.600 -0.533 0.000 2.595 614 M HA -0.052 4.905 4.480 0.796 0.000 0.248 614 M C -0.126 176.049 176.300 -0.210 0.000 1.119 614 M CA 0.336 55.465 55.300 -0.284 0.000 1.079 614 M CB -0.023 32.540 32.600 -0.063 0.000 1.472 614 M HN -0.009 nan 8.290 nan 0.000 0.501 615 D N 1.580 121.836 120.400 -0.240 0.000 2.772 615 D HA -0.150 4.967 4.640 0.796 0.000 0.233 615 D C -0.691 175.537 176.300 -0.119 0.000 1.143 615 D CA 0.515 54.406 54.000 -0.180 0.000 0.700 615 D CB -1.063 39.642 40.800 -0.159 0.000 1.076 615 D HN 0.295 nan 8.370 nan 0.000 0.430 616 L N -0.126 121.035 121.223 -0.104 0.000 2.466 616 L HA 0.272 5.089 4.340 0.796 0.000 0.257 616 L C 1.026 177.826 176.870 -0.117 0.000 1.189 616 L CA -0.477 54.337 54.840 -0.044 0.000 0.813 616 L CB 0.371 42.471 42.059 0.069 0.000 1.118 616 L HN -0.027 nan 8.230 nan 0.000 0.471 617 D N 1.435 121.801 120.400 -0.057 0.000 2.352 617 D HA 0.186 5.303 4.640 0.796 0.000 0.245 617 D C 0.287 176.458 176.300 -0.215 0.000 1.224 617 D CA 0.168 54.108 54.000 -0.100 0.000 0.879 617 D CB 0.743 41.534 40.800 -0.016 0.000 1.057 617 D HN 0.323 nan 8.370 nan 0.000 0.491 618 M N 2.807 122.119 119.600 -0.480 0.000 2.493 618 M HA 0.194 5.151 4.480 0.796 0.000 0.244 618 M C 1.615 177.704 176.300 -0.350 0.000 1.182 618 M CA -0.146 54.590 55.300 -0.940 0.000 0.981 618 M CB 0.465 32.301 32.600 -1.273 0.000 1.551 618 M HN 0.229 nan 8.290 nan 0.000 0.476 619 R N 1.147 121.557 120.500 -0.149 0.000 2.090 619 R HA 0.044 4.862 4.340 0.796 0.000 0.228 619 R C 0.051 176.383 176.300 0.054 0.000 1.110 619 R CA 0.950 57.023 56.100 -0.044 0.000 0.973 619 R CB 0.235 30.515 30.300 -0.034 0.000 0.869 619 R HN 0.297 nan 8.270 nan 0.000 0.440 620 K N -0.483 119.992 120.400 0.125 0.000 2.427 620 K HA 0.160 4.958 4.320 0.796 0.000 0.252 620 K C 0.558 177.313 176.600 0.258 0.000 0.931 620 K CA -0.240 56.140 56.287 0.155 0.000 0.793 620 K CB 2.063 34.621 32.500 0.098 0.000 1.211 620 K HN -0.077 nan 8.250 nan 0.000 0.426 621 T N -2.247 112.428 114.554 0.201 0.000 2.803 621 T HA -0.208 4.620 4.350 0.796 0.000 0.269 621 T C 1.746 176.483 174.700 0.061 0.000 1.052 621 T CA 1.814 63.989 62.100 0.125 0.000 1.136 621 T CB -0.335 68.555 68.868 0.037 0.000 0.864 621 T HN 0.560 nan 8.240 nan 0.000 0.467 622 S N 1.924 117.670 115.700 0.077 0.000 2.603 622 S HA -0.014 4.933 4.470 0.796 0.000 0.229 622 S C 2.073 176.714 174.600 0.068 0.000 0.972 622 S CA 0.622 58.852 58.200 0.050 0.000 0.935 622 S CB -0.763 62.462 63.200 0.042 0.000 0.769 622 S HN 0.758 nan 8.310 nan 0.000 0.536 623 S N 2.094 117.870 115.700 0.127 0.000 2.555 623 S HA 0.126 5.073 4.470 0.796 0.000 0.230 623 S C 1.031 175.705 174.600 0.123 0.000 0.978 623 S CA 0.336 58.623 58.200 0.144 0.000 0.934 623 S CB -1.095 62.234 63.200 0.214 0.000 0.766 623 S HN 0.680 nan 8.310 nan 0.000 0.533 624 L N 0.482 121.735 121.223 0.051 0.000 3.737 624 L HA -0.194 4.624 4.340 0.796 0.000 0.418 624 L C 1.691 178.555 176.870 -0.009 0.000 1.216 624 L CA 0.785 55.602 54.840 -0.038 0.000 0.915 624 L CB -2.756 39.295 42.059 -0.013 0.000 1.834 624 L HN 0.737 nan 8.230 nan 0.000 0.943 625 W N 0.379 121.693 121.300 0.024 0.000 2.358 625 W HA -0.158 4.979 4.660 0.795 0.000 0.303 625 W C 1.792 178.334 176.519 0.038 0.000 1.208 625 W CA 1.376 58.737 57.345 0.028 0.000 1.274 625 W CB -0.798 28.671 29.460 0.014 0.000 1.138 625 W HN 0.238 nan 8.180 nan 0.000 0.515 626 K N 1.015 120.917 120.400 -0.830 0.000 2.074 626 K HA -0.203 4.594 4.320 0.796 0.000 0.209 626 K C 1.497 177.963 176.600 -0.223 0.000 1.048 626 K CA 2.546 58.430 56.287 -0.672 0.000 0.926 626 K CB -0.376 31.587 32.500 -0.895 0.000 0.713 626 K HN 0.119 nan 8.250 nan 0.000 0.444 627 D N 0.275 120.566 120.400 -0.182 0.000 2.149 627 D HA -0.110 5.008 4.640 0.796 0.000 0.201 627 D C 2.005 178.314 176.300 0.015 0.000 0.972 627 D CA 0.856 54.813 54.000 -0.073 0.000 0.835 627 D CB 0.062 40.822 40.800 -0.066 0.000 0.966 627 D HN 0.196 nan 8.370 nan 0.000 0.476 628 Q N 0.382 120.219 119.800 0.062 0.000 2.020 628 Q HA -0.098 4.719 4.340 0.796 0.000 0.202 628 Q C 2.363 178.463 176.000 0.167 0.000 0.982 628 Q CA 1.337 57.215 55.803 0.124 0.000 0.838 628 Q CB -0.232 28.599 28.738 0.155 0.000 0.899 628 Q HN 0.291 nan 8.270 nan 0.000 0.423 629 A N 1.117 124.056 122.820 0.198 0.000 1.908 629 A HA -0.206 4.592 4.320 0.796 0.000 0.218 629 A C 2.090 179.798 177.584 0.205 0.000 1.181 629 A CA 1.337 53.522 52.037 0.247 0.000 0.627 629 A CB -0.729 18.445 19.000 0.291 0.000 0.818 629 A HN 0.347 nan 8.150 nan 0.000 0.445 630 L N 0.078 121.374 121.223 0.121 0.000 2.012 630 L HA -0.155 4.662 4.340 0.796 0.000 0.210 630 L C 2.416 179.340 176.870 0.091 0.000 1.073 630 L CA 2.191 57.081 54.840 0.084 0.000 0.748 630 L CB -0.626 41.437 42.059 0.008 0.000 0.891 630 L HN 0.173 nan 8.230 nan 0.000 0.431 631 V N -0.001 119.966 119.914 0.089 0.000 2.287 631 V HA -0.277 4.321 4.120 0.796 0.000 0.248 631 V C 2.672 178.837 176.094 0.118 0.000 1.053 631 V CA 2.007 64.362 62.300 0.091 0.000 1.027 631 V CB -0.819 31.060 31.823 0.094 0.000 0.646 631 V HN 0.489 nan 8.190 nan 0.000 0.447 632 E N -0.044 120.263 120.200 0.179 0.000 2.051 632 E HA -0.182 4.646 4.350 0.796 0.000 0.192 632 E C 2.180 178.881 176.600 0.169 0.000 0.991 632 E CA 1.403 57.941 56.400 0.230 0.000 0.799 632 E CB -0.408 29.490 29.700 0.331 0.000 0.748 632 E HN 0.585 nan 8.360 nan 0.000 0.449 633 I N 1.942 122.651 120.570 0.231 0.000 2.151 633 I HA -0.315 4.332 4.170 0.796 0.000 0.243 633 I C 2.137 178.337 176.117 0.139 0.000 1.080 633 I CA 1.145 62.612 61.300 0.279 0.000 1.339 633 I CB -0.333 37.882 38.000 0.358 0.000 1.039 633 I HN 0.093 nan 8.210 nan 0.000 0.409 634 N N 0.561 119.308 118.700 0.079 0.000 2.270 634 N HA -0.070 5.148 4.740 0.796 0.000 0.181 634 N C 1.998 177.503 175.510 -0.009 0.000 1.016 634 N CA 1.163 54.220 53.050 0.013 0.000 0.870 634 N CB -0.005 38.476 38.487 -0.009 0.000 0.979 634 N HN 0.362 nan 8.380 nan 0.000 0.431 635 I N 1.435 121.991 120.570 -0.024 0.000 2.226 635 I HA -0.247 4.401 4.170 0.796 0.000 0.245 635 I C 2.407 178.412 176.117 -0.186 0.000 1.100 635 I CA 0.882 62.113 61.300 -0.115 0.000 1.374 635 I CB -0.142 37.740 38.000 -0.196 0.000 1.057 635 I HN 0.070 nan 8.210 nan 0.000 0.413 636 A N 0.008 122.691 122.820 -0.230 0.000 1.930 636 A HA -0.121 4.677 4.320 0.796 0.000 0.217 636 A C 2.397 179.989 177.584 0.014 0.000 1.175 636 A CA 1.403 53.286 52.037 -0.256 0.000 0.627 636 A CB -0.838 17.786 19.000 -0.627 0.000 0.815 636 A HN 0.227 nan 8.150 nan 0.000 0.443 637 V N 0.216 120.156 119.914 0.043 0.000 2.255 637 V HA -0.284 4.314 4.120 0.796 0.000 0.247 637 V C 2.586 178.702 176.094 0.038 0.000 1.051 637 V CA 2.113 64.445 62.300 0.053 0.000 1.018 637 V CB -0.804 30.950 31.823 -0.114 0.000 0.641 637 V HN 0.575 nan 8.190 nan 0.000 0.445 638 L N -1.443 119.773 121.223 -0.013 0.000 2.046 638 L HA -0.209 4.608 4.340 0.796 0.000 0.208 638 L C 2.504 179.418 176.870 0.074 0.000 1.077 638 L CA 2.040 56.882 54.840 0.003 0.000 0.747 638 L CB -0.716 41.342 42.059 -0.002 0.000 0.896 638 L HN 0.418 nan 8.230 nan 0.000 0.432 639 Y N 0.603 120.867 120.300 -0.060 0.000 2.128 639 Y HA -0.291 4.737 4.550 0.796 0.000 0.284 639 Y C 2.775 178.674 175.900 -0.003 0.000 1.154 639 Y CA 1.850 59.904 58.100 -0.077 0.000 1.149 639 Y CB -0.265 38.076 38.460 -0.197 0.000 0.976 639 Y HN 0.069 nan 8.280 nan 0.000 0.505 640 S N 0.169 115.871 115.700 0.003 0.000 2.356 640 S HA -0.167 4.780 4.470 0.796 0.000 0.223 640 S C 1.780 176.375 174.600 -0.009 0.000 1.032 640 S CA 1.491 59.680 58.200 -0.018 0.000 1.005 640 S CB -0.785 62.519 63.200 0.172 0.000 0.867 640 S HN 0.433 nan 8.310 nan 0.000 0.449 641 F N 2.069 121.970 119.950 -0.081 0.000 2.095 641 F HA -0.153 4.851 4.527 0.795 0.000 0.298 641 F C 2.686 178.424 175.800 -0.104 0.000 1.104 641 F CA 1.285 59.250 58.000 -0.058 0.000 1.232 641 F CB -0.813 38.178 39.000 -0.015 0.000 0.987 641 F HN 0.231 nan 8.300 nan 0.000 0.475 642 Q N -0.702 119.127 119.800 0.048 0.000 2.084 642 Q HA -0.169 4.648 4.340 0.796 0.000 0.202 642 Q C 2.346 178.253 176.000 -0.154 0.000 0.978 642 Q CA 1.880 57.648 55.803 -0.059 0.000 0.844 642 Q CB -0.455 28.243 28.738 -0.068 0.000 0.898 642 Q HN 0.259 nan 8.270 nan 0.000 0.426 643 S N 0.933 116.458 115.700 -0.292 0.000 2.399 643 S HA -0.110 4.838 4.470 0.796 0.000 0.231 643 S C 0.840 175.324 174.600 -0.192 0.000 1.022 643 S CA 1.137 59.146 58.200 -0.318 0.000 0.983 643 S CB -0.046 62.837 63.200 -0.529 0.000 0.803 643 S HN 0.309 nan 8.310 nan 0.000 0.480 644 D N 0.398 120.694 120.400 -0.172 0.000 2.328 644 D HA 0.187 5.304 4.640 0.796 0.000 0.221 644 D C -0.012 176.218 176.300 -0.118 0.000 1.072 644 D CA 0.121 54.035 54.000 -0.143 0.000 0.850 644 D CB 0.012 40.705 40.800 -0.179 0.000 0.922 644 D HN -0.006 nan 8.370 nan 0.000 0.516 645 K N -0.433 119.907 120.400 -0.100 0.000 3.148 645 K HA -0.130 4.667 4.320 0.796 0.000 0.267 645 K C -1.025 175.534 176.600 -0.068 0.000 0.996 645 K CA 0.212 56.453 56.287 -0.076 0.000 0.737 645 K CB -1.629 30.828 32.500 -0.071 0.000 1.308 645 K HN 0.013 nan 8.250 nan 0.000 0.470 646 V N 0.955 120.838 119.914 -0.051 0.000 2.417 646 V HA 0.247 4.845 4.120 0.796 0.000 0.291 646 V C 0.635 176.792 176.094 0.106 0.000 1.024 646 V CA -0.866 61.429 62.300 -0.009 0.000 0.861 646 V CB 1.992 33.722 31.823 -0.155 0.000 0.985 646 V HN 0.343 nan 8.190 nan 0.000 0.436 647 T N 6.573 121.145 114.554 0.029 0.000 2.905 647 T HA 0.355 5.182 4.350 0.796 0.000 0.299 647 T C -0.237 174.514 174.700 0.085 0.000 1.024 647 T CA 0.898 62.938 62.100 -0.101 0.000 1.151 647 T CB 0.072 68.703 68.868 -0.396 0.000 0.987 647 T HN 0.571 nan 8.240 nan 0.000 0.535 648 I N 2.583 123.162 120.570 0.014 0.000 2.913 648 I HA 0.669 5.316 4.170 0.796 0.000 0.302 648 I C -1.428 174.716 176.117 0.046 0.000 1.246 648 I CA -1.044 60.304 61.300 0.080 0.000 1.010 648 I CB 2.033 40.019 38.000 -0.025 0.000 1.259 648 I HN 0.439 nan 8.210 nan 0.000 0.434 649 V N 5.023 125.031 119.914 0.156 0.000 2.656 649 V HA 0.487 5.084 4.120 0.796 0.000 0.307 649 V C -1.083 175.070 176.094 0.099 0.000 1.051 649 V CA -0.301 62.086 62.300 0.146 0.000 0.893 649 V CB 2.154 34.149 31.823 0.286 0.000 0.999 649 V HN 0.890 nan 8.190 nan 0.000 0.426 650 D N 3.889 124.326 120.400 0.063 0.000 2.358 650 D HA 0.172 5.289 4.640 0.796 0.000 0.244 650 D C 1.201 177.510 176.300 0.015 0.000 1.163 650 D CA 0.172 54.197 54.000 0.042 0.000 0.945 650 D CB 0.483 41.282 40.800 -0.002 0.000 1.152 650 D HN 0.734 nan 8.370 nan 0.000 0.451 651 H N -0.149 118.867 119.070 -0.089 0.000 2.495 651 H HA -0.099 4.935 4.556 0.796 0.000 0.287 651 H C 0.989 176.229 175.328 -0.146 0.000 1.033 651 H CA 1.099 57.059 56.048 -0.146 0.000 1.307 651 H CB -0.527 29.093 29.762 -0.235 0.000 1.401 651 H HN 0.517 nan 8.280 nan 0.000 0.555 652 H N 0.886 119.741 119.070 -0.358 0.000 2.299 652 H HA -0.083 4.951 4.556 0.796 0.000 0.302 652 H C 2.470 177.774 175.328 -0.039 0.000 1.078 652 H CA 1.561 57.502 56.048 -0.178 0.000 1.323 652 H CB -0.149 29.478 29.762 -0.225 0.000 1.381 652 H HN 0.418 nan 8.280 nan 0.000 0.498 653 S N 0.607 116.362 115.700 0.092 0.000 2.368 653 S HA -0.101 4.847 4.470 0.796 0.000 0.224 653 S C 2.437 177.110 174.600 0.121 0.000 1.029 653 S CA 1.161 59.418 58.200 0.095 0.000 0.988 653 S CB -0.297 62.948 63.200 0.076 0.000 0.838 653 S HN 0.445 nan 8.310 nan 0.000 0.462 654 A N 1.025 123.920 122.820 0.125 0.000 1.902 654 A HA -0.079 4.719 4.320 0.796 0.000 0.217 654 A C 2.517 180.206 177.584 0.175 0.000 1.181 654 A CA 2.461 54.593 52.037 0.158 0.000 0.623 654 A CB -1.689 17.396 19.000 0.143 0.000 0.818 654 A HN 0.809 nan 8.150 nan 0.000 0.443 655 T N -2.434 112.205 114.554 0.142 0.000 2.857 655 T HA -0.106 4.722 4.350 0.796 0.000 0.266 655 T C 1.758 176.595 174.700 0.228 0.000 1.048 655 T CA 1.319 63.525 62.100 0.176 0.000 1.139 655 T CB -0.322 68.613 68.868 0.113 0.000 0.874 655 T HN 0.565 nan 8.240 nan 0.000 0.455 656 E N 1.543 121.849 120.200 0.176 0.000 2.077 656 E HA -0.193 4.634 4.350 0.796 0.000 0.193 656 E C 2.476 179.172 176.600 0.159 0.000 0.989 656 E CA 1.633 58.127 56.400 0.155 0.000 0.800 656 E CB -0.209 29.563 29.700 0.120 0.000 0.746 656 E HN 0.739 nan 8.360 nan 0.000 0.452 657 S N -0.096 115.708 115.700 0.173 0.000 2.402 657 S HA -0.165 4.782 4.470 0.796 0.000 0.229 657 S C 1.917 176.642 174.600 0.209 0.000 1.021 657 S CA 0.827 59.127 58.200 0.167 0.000 0.974 657 S CB -0.629 62.670 63.200 0.166 0.000 0.800 657 S HN 0.387 nan 8.310 nan 0.000 0.484 658 F N 2.266 122.290 119.950 0.124 0.000 2.186 658 F HA 0.081 5.085 4.527 0.796 0.000 0.299 658 F C 1.952 177.851 175.800 0.165 0.000 1.090 658 F CA 0.852 58.946 58.000 0.156 0.000 1.307 658 F CB -0.234 38.840 39.000 0.125 0.000 1.019 658 F HN 0.123 nan 8.300 nan 0.000 0.489 659 I N 0.660 121.308 120.570 0.130 0.000 2.179 659 I HA -0.291 4.357 4.170 0.796 0.000 0.242 659 I C 2.449 178.542 176.117 -0.041 0.000 1.088 659 I CA 1.378 62.696 61.300 0.030 0.000 1.357 659 I CB -1.335 36.734 38.000 0.116 0.000 1.051 659 I HN 0.196 nan 8.210 nan 0.000 0.409 660 K N -0.030 120.380 120.400 0.018 0.000 2.044 660 K HA -0.286 4.512 4.320 0.796 0.000 0.210 660 K C 2.312 178.910 176.600 -0.003 0.000 1.049 660 K CA 1.936 58.234 56.287 0.018 0.000 0.927 660 K CB -0.255 32.278 32.500 0.054 0.000 0.713 660 K HN 0.313 nan 8.250 nan 0.000 0.443 661 H N 0.374 119.368 119.070 -0.126 0.000 2.321 661 H HA -0.059 4.975 4.556 0.796 0.000 0.300 661 H C 2.102 177.293 175.328 -0.228 0.000 1.087 661 H CA 2.231 58.181 56.048 -0.163 0.000 1.319 661 H CB -0.130 29.527 29.762 -0.175 0.000 1.379 661 H HN 0.117 nan 8.280 nan 0.000 0.501 662 M N 0.186 119.472 119.600 -0.523 0.000 2.073 662 M HA -0.228 4.729 4.480 0.796 0.000 0.258 662 M C 2.195 178.452 176.300 -0.072 0.000 1.070 662 M CA 2.317 57.398 55.300 -0.364 0.000 1.103 662 M CB -0.198 32.233 32.600 -0.282 0.000 1.321 662 M HN 0.465 nan 8.290 nan 0.000 0.405 663 E N -0.165 119.990 120.200 -0.074 0.000 2.118 663 E HA -0.206 4.621 4.350 0.796 0.000 0.195 663 E C 1.681 178.281 176.600 -0.001 0.000 0.992 663 E CA 1.146 57.539 56.400 -0.011 0.000 0.804 663 E CB -0.237 29.447 29.700 -0.028 0.000 0.741 663 E HN 0.514 nan 8.360 nan 0.000 0.458 664 N N 0.837 119.500 118.700 -0.061 0.000 2.106 664 N HA -0.143 5.075 4.740 0.796 0.000 0.188 664 N C 1.660 177.122 175.510 -0.080 0.000 1.029 664 N CA 0.910 53.931 53.050 -0.049 0.000 0.848 664 N CB -0.158 38.316 38.487 -0.023 0.000 1.007 664 N HN 0.174 nan 8.380 nan 0.000 0.423 665 E N 0.214 120.290 120.200 -0.207 0.000 2.110 665 E HA -0.139 4.688 4.350 0.796 0.000 0.193 665 E C 1.914 178.389 176.600 -0.209 0.000 0.988 665 E CA 0.725 56.969 56.400 -0.261 0.000 0.804 665 E CB -0.399 29.024 29.700 -0.462 0.000 0.745 665 E HN 0.485 nan 8.360 nan 0.000 0.458 666 Y N 1.649 121.870 120.300 -0.131 0.000 2.114 666 Y HA -0.213 4.815 4.550 0.796 0.000 0.284 666 Y C 2.700 178.574 175.900 -0.044 0.000 1.143 666 Y CA 2.141 60.201 58.100 -0.066 0.000 1.135 666 Y CB -0.179 38.252 38.460 -0.049 0.000 0.980 666 Y HN 0.097 nan 8.280 nan 0.000 0.499 667 R N -1.401 119.156 120.500 0.095 0.000 2.073 667 R HA -0.088 4.729 4.340 0.796 0.000 0.229 667 R C 1.982 178.287 176.300 0.008 0.000 1.120 667 R CA 1.770 57.900 56.100 0.050 0.000 0.967 667 R CB -1.343 28.979 30.300 0.038 0.000 0.862 667 R HN 0.277 nan 8.270 nan 0.000 0.436 668 C N -0.059 119.232 119.300 -0.014 0.000 2.495 668 C HA 0.260 5.197 4.460 0.796 0.000 0.275 668 C C 2.324 177.287 174.990 -0.044 0.000 1.392 668 C CA 0.153 59.159 59.018 -0.019 0.000 1.766 668 C CB -0.646 27.094 27.740 -0.000 0.000 1.933 668 C HN 0.543 nan 8.230 nan 0.000 0.519 669 R N -0.801 119.645 120.500 -0.090 0.000 2.544 669 R HA 0.231 5.049 4.340 0.796 0.000 0.303 669 R C 1.352 177.561 176.300 -0.151 0.000 0.939 669 R CA 0.880 56.909 56.100 -0.118 0.000 1.102 669 R CB 0.463 30.670 30.300 -0.154 0.000 1.440 669 R HN 0.403 nan 8.270 nan 0.000 0.532 670 G N -0.017 108.689 108.800 -0.157 0.000 2.159 670 G HA2 -0.199 4.238 3.960 0.796 0.000 0.256 670 G HA3 -0.199 4.238 3.960 0.796 0.000 0.256 670 G C 0.136 174.823 174.900 -0.354 0.000 0.977 670 G CA 0.154 45.156 45.100 -0.164 0.000 0.652 670 G HN 0.780 nan 8.290 nan 0.000 0.531 671 G N -2.395 106.033 108.800 -0.620 0.000 2.313 671 G HA2 0.554 4.991 3.960 0.796 0.000 0.296 671 G HA3 0.554 4.991 3.960 0.796 0.000 0.296 671 G C -1.038 173.420 174.900 -0.736 0.000 1.356 671 G CA 0.335 44.795 45.100 -1.066 0.000 0.833 671 G HN 1.781 nan 8.290 nan 0.000 0.552 672 C N 2.228 121.207 119.300 -0.534 0.000 2.789 672 C HA 0.695 5.632 4.460 0.796 0.000 0.367 672 C C -2.533 172.376 174.990 -0.135 0.000 1.062 672 C CA -1.278 57.601 59.018 -0.232 0.000 1.297 672 C CB 0.981 28.613 27.740 -0.181 0.000 1.794 672 C HN 0.665 nan 8.230 nan 0.000 0.474 673 P HA 0.418 nan 4.420 nan 0.000 0.267 673 P C -0.657 176.532 177.300 -0.184 0.000 1.205 673 P CA 0.552 63.252 63.100 -0.668 0.000 0.765 673 P CB 1.151 32.284 31.700 -0.944 0.000 0.828 674 A N 2.310 125.089 122.820 -0.068 0.000 2.517 674 A HA 0.406 5.204 4.320 0.796 0.000 0.297 674 A C -1.263 176.377 177.584 0.093 0.000 1.050 674 A CA -0.552 51.543 52.037 0.096 0.000 0.694 674 A CB 1.276 20.461 19.000 0.310 0.000 1.277 674 A HN 0.449 nan 8.150 nan 0.000 0.400 675 D N 1.928 122.370 120.400 0.069 0.000 2.443 675 D HA 0.177 5.295 4.640 0.796 0.000 0.221 675 D C 0.725 177.155 176.300 0.217 0.000 1.097 675 D CA -0.463 53.604 54.000 0.112 0.000 0.865 675 D CB 0.451 41.246 40.800 -0.008 0.000 1.034 675 D HN 0.594 nan 8.370 nan 0.000 0.511 676 W N 4.027 125.361 121.300 0.057 0.000 2.338 676 W HA -0.232 4.906 4.660 0.796 0.000 0.304 676 W C 1.709 178.265 176.519 0.062 0.000 1.212 676 W CA 1.054 58.424 57.345 0.041 0.000 1.264 676 W CB 0.045 29.506 29.460 0.002 0.000 1.142 676 W HN 0.303 nan 8.180 nan 0.000 0.512 677 V N -0.154 120.082 119.914 0.536 0.000 2.380 677 V HA -0.338 4.260 4.120 0.796 0.000 0.251 677 V C 1.585 177.809 176.094 0.216 0.000 1.063 677 V CA 2.241 64.789 62.300 0.413 0.000 1.055 677 V CB -0.969 31.099 31.823 0.408 0.000 0.657 677 V HN 0.319 nan 8.190 nan 0.000 0.455 678 W N -1.511 119.774 121.300 -0.024 0.000 2.630 678 W HA 0.233 5.370 4.660 0.794 0.000 0.271 678 W C 2.222 178.637 176.519 -0.173 0.000 1.244 678 W CA -0.106 57.189 57.345 -0.084 0.000 1.353 678 W CB -0.285 29.142 29.460 -0.055 0.000 1.080 678 W HN 0.075 nan 8.180 nan 0.000 0.594 679 I N 0.038 120.598 120.570 -0.017 0.000 2.315 679 I HA -0.099 4.548 4.170 0.796 0.000 0.248 679 I C 0.632 176.559 176.117 -0.316 0.000 1.117 679 I CA 0.866 62.025 61.300 -0.234 0.000 1.404 679 I CB -1.505 36.283 38.000 -0.354 0.000 1.071 679 I HN -0.396 nan 8.210 nan 0.000 0.419 680 V N 3.950 123.578 119.914 -0.476 0.000 2.479 680 V HA 0.063 4.660 4.120 0.796 0.000 0.281 680 V C -1.882 174.031 176.094 -0.302 0.000 1.031 680 V CA -0.973 61.018 62.300 -0.515 0.000 1.038 680 V CB 0.098 31.331 31.823 -0.983 0.000 0.981 680 V HN 0.121 nan 8.190 nan 0.000 0.478 681 P HA 0.127 nan 4.420 nan 0.000 0.269 681 P C -1.879 175.294 177.300 -0.212 0.000 1.215 681 P CA -1.093 61.888 63.100 -0.198 0.000 0.780 681 P CB 0.084 31.678 31.700 -0.178 0.000 0.898 682 P HA 0.019 nan 4.420 nan 0.000 0.245 682 P C -0.062 177.123 177.300 -0.191 0.000 1.212 682 P CA 1.038 64.019 63.100 -0.198 0.000 0.774 682 P CB 0.033 31.611 31.700 -0.204 0.000 0.999 683 M N -4.665 114.786 119.600 -0.248 0.000 2.593 683 M HA 0.540 5.498 4.480 0.796 0.000 0.290 683 M C -0.269 175.921 176.300 -0.184 0.000 1.244 683 M CA -0.691 54.480 55.300 -0.214 0.000 0.857 683 M CB 1.994 34.444 32.600 -0.249 0.000 1.738 683 M HN -0.380 nan 8.290 nan 0.000 0.461 684 S N 0.583 116.225 115.700 -0.097 0.000 3.581 684 S HA -0.169 4.779 4.470 0.796 0.000 0.354 684 S C 1.097 175.667 174.600 -0.050 0.000 1.059 684 S CA 0.780 58.960 58.200 -0.034 0.000 1.060 684 S CB -1.867 61.376 63.200 0.072 0.000 0.908 684 S HN 1.193 nan 8.310 nan 0.000 0.475 685 G N 2.135 110.882 108.800 -0.088 0.000 2.553 685 G HA2 -0.320 4.118 3.960 0.796 0.000 0.218 685 G HA3 -0.320 4.118 3.960 0.796 0.000 0.218 685 G C 1.444 176.249 174.900 -0.158 0.000 1.195 685 G CA 1.526 46.592 45.100 -0.056 0.000 0.779 685 G HN 1.252 nan 8.290 nan 0.000 0.577 686 S N 0.571 115.927 115.700 -0.573 0.000 2.561 686 S HA 0.071 5.018 4.470 0.796 0.000 0.225 686 S C 2.088 176.656 174.600 -0.053 0.000 0.977 686 S CA 0.816 58.510 58.200 -0.843 0.000 0.926 686 S CB -0.311 62.108 63.200 -1.303 0.000 0.769 686 S HN 0.730 nan 8.310 nan 0.000 0.533 687 I N 0.849 121.425 120.570 0.011 0.000 3.793 687 I HA 0.251 4.899 4.170 0.796 0.000 0.315 687 I C 0.471 176.717 176.117 0.215 0.000 1.275 687 I CA -0.247 61.135 61.300 0.136 0.000 1.214 687 I CB -0.533 37.542 38.000 0.126 0.000 1.018 687 I HN 0.204 nan 8.210 nan 0.000 0.439 688 T N -1.874 112.799 114.554 0.198 0.000 2.925 688 T HA 0.483 5.310 4.350 0.796 0.000 0.285 688 T C -1.706 173.164 174.700 0.284 0.000 1.021 688 T CA -1.919 60.307 62.100 0.211 0.000 1.042 688 T CB 1.751 70.690 68.868 0.117 0.000 1.037 688 T HN -0.113 nan 8.240 nan 0.000 0.481 689 P HA -0.031 nan 4.420 nan 0.000 0.222 689 P C 1.847 179.353 177.300 0.343 0.000 1.153 689 P CA 0.746 64.039 63.100 0.322 0.000 0.798 689 P CB -0.360 31.472 31.700 0.220 0.000 0.796 690 V N -3.390 116.668 119.914 0.240 0.000 2.594 690 V HA -0.219 4.379 4.120 0.796 0.000 0.253 690 V C 2.319 178.486 176.094 0.122 0.000 1.069 690 V CA 1.307 63.708 62.300 0.168 0.000 1.082 690 V CB -2.291 29.552 31.823 0.034 0.000 0.680 690 V HN -0.108 nan 8.190 nan 0.000 0.469 691 F N 1.613 121.545 119.950 -0.029 0.000 2.161 691 F HA -0.165 4.840 4.527 0.795 0.000 0.300 691 F C 2.445 178.352 175.800 0.178 0.000 1.089 691 F CA 2.263 60.243 58.000 -0.033 0.000 1.282 691 F CB -0.214 38.657 39.000 -0.215 0.000 1.010 691 F HN 0.281 nan 8.300 nan 0.000 0.485 692 H N -1.249 118.137 119.070 0.526 0.000 2.539 692 H HA 0.108 5.141 4.556 0.796 0.000 0.269 692 H C 0.309 175.879 175.328 0.404 0.000 0.980 692 H CA 0.162 56.486 56.048 0.460 0.000 1.152 692 H CB -0.049 29.964 29.762 0.417 0.000 1.407 692 H HN 0.230 nan 8.280 nan 0.000 0.564 693 Q N 2.129 122.198 119.800 0.449 0.000 2.331 693 Q HA 0.136 4.953 4.340 0.796 0.000 0.257 693 Q C -0.532 175.695 176.000 0.378 0.000 0.957 693 Q CA -0.315 55.701 55.803 0.355 0.000 0.923 693 Q CB 0.624 29.546 28.738 0.307 0.000 1.212 693 Q HN 0.232 nan 8.270 nan 0.000 0.443 694 E N 3.376 123.748 120.200 0.286 0.000 2.398 694 E HA 0.201 5.028 4.350 0.796 0.000 0.263 694 E C -0.489 176.243 176.600 0.219 0.000 1.046 694 E CA 0.379 56.906 56.400 0.213 0.000 0.908 694 E CB 0.760 30.564 29.700 0.174 0.000 0.963 694 E HN 0.602 nan 8.360 nan 0.000 0.431 695 M N 2.283 122.017 119.600 0.224 0.000 2.550 695 M HA 0.396 5.353 4.480 0.796 0.000 0.292 695 M C -1.138 175.281 176.300 0.199 0.000 1.221 695 M CA -0.665 54.787 55.300 0.254 0.000 0.873 695 M CB 1.793 34.593 32.600 0.333 0.000 1.727 695 M HN 0.244 nan 8.290 nan 0.000 0.459 696 L N 1.722 123.081 121.223 0.227 0.000 2.322 696 L HA 0.520 5.337 4.340 0.796 0.000 0.281 696 L C -0.498 176.475 176.870 0.172 0.000 1.014 696 L CA -0.433 54.546 54.840 0.231 0.000 0.815 696 L CB 1.653 43.917 42.059 0.342 0.000 1.247 696 L HN 0.689 nan 8.230 nan 0.000 0.421 697 N N 2.872 121.661 118.700 0.149 0.000 2.392 697 N HA 0.547 5.765 4.740 0.796 0.000 0.283 697 N C -1.767 173.825 175.510 0.136 0.000 1.003 697 N CA -0.381 52.687 53.050 0.029 0.000 0.892 697 N CB 1.415 39.923 38.487 0.035 0.000 1.193 697 N HN 0.494 nan 8.380 nan 0.000 0.487 698 Y N 0.070 120.389 120.300 0.031 0.000 2.624 698 Y HA 0.474 5.501 4.550 0.796 0.000 0.334 698 Y C -1.337 174.570 175.900 0.012 0.000 1.155 698 Y CA -1.328 56.786 58.100 0.024 0.000 1.046 698 Y CB 0.825 39.311 38.460 0.043 0.000 1.316 698 Y HN 0.182 nan 8.280 nan 0.000 0.457 699 R N 2.700 123.307 120.500 0.179 0.000 2.246 699 R HA 0.594 5.412 4.340 0.796 0.000 0.332 699 R C -1.346 175.022 176.300 0.112 0.000 0.974 699 R CA -0.609 55.539 56.100 0.079 0.000 0.837 699 R CB 1.358 31.690 30.300 0.055 0.000 1.145 699 R HN 0.699 nan 8.270 nan 0.000 0.467 700 L N 1.870 123.135 121.223 0.069 0.000 2.330 700 L HA 0.511 5.329 4.340 0.796 0.000 0.271 700 L C 0.676 177.561 176.870 0.026 0.000 1.013 700 L CA -0.838 54.042 54.840 0.068 0.000 0.816 700 L CB 2.162 44.260 42.059 0.063 0.000 1.287 700 L HN 0.624 nan 8.230 nan 0.000 0.435 701 T N -1.053 113.523 114.554 0.037 0.000 2.918 701 T HA 0.584 5.412 4.350 0.796 0.000 0.286 701 T C -2.638 172.106 174.700 0.073 0.000 1.026 701 T CA -2.240 59.878 62.100 0.029 0.000 1.031 701 T CB 1.622 70.511 68.868 0.035 0.000 1.046 701 T HN 0.190 nan 8.240 nan 0.000 0.479 702 P HA 0.278 nan 4.420 nan 0.000 0.268 702 P C -0.557 176.670 177.300 -0.123 0.000 1.208 702 P CA -0.139 62.935 63.100 -0.044 0.000 0.777 702 P CB 0.432 32.097 31.700 -0.059 0.000 0.875 703 S N 0.325 115.906 115.700 -0.198 0.000 2.579 703 S HA 0.663 5.610 4.470 0.796 0.000 0.272 703 S C -1.193 173.206 174.600 -0.335 0.000 1.141 703 S CA -0.833 57.247 58.200 -0.200 0.000 0.843 703 S CB 0.798 63.958 63.200 -0.066 0.000 1.122 703 S HN 0.124 nan 8.310 nan 0.000 0.468 704 F N 1.252 121.185 119.950 -0.028 0.000 2.404 704 F HA 0.593 5.597 4.527 0.795 0.000 0.339 704 F C 0.878 176.689 175.800 0.019 0.000 1.105 704 F CA -0.289 57.710 58.000 -0.003 0.000 1.087 704 F CB 1.269 40.252 39.000 -0.029 0.000 1.143 704 F HN 0.481 nan 8.300 nan 0.000 0.491 705 E N 1.949 122.286 120.200 0.228 0.000 2.288 705 E HA 0.143 4.970 4.350 0.796 0.000 0.268 705 E C -1.446 175.253 176.600 0.165 0.000 0.885 705 E CA -0.985 55.505 56.400 0.151 0.000 0.767 705 E CB 2.514 32.264 29.700 0.085 0.000 1.220 705 E HN 0.538 nan 8.360 nan 0.000 0.427 706 Y N 2.325 122.646 120.300 0.035 0.000 2.480 706 Y HA 0.048 5.077 4.550 0.798 0.000 0.338 706 Y C 0.166 176.064 175.900 -0.002 0.000 1.220 706 Y CA 0.375 58.484 58.100 0.015 0.000 1.430 706 Y CB 0.675 39.133 38.460 -0.003 0.000 1.311 706 Y HN 0.390 nan 8.280 nan 0.000 0.575 707 Q N 6.366 125.678 119.800 -0.812 0.000 2.379 707 Q HA 0.569 5.386 4.340 0.796 0.000 0.278 707 Q C -3.142 172.357 176.000 -0.835 0.000 1.068 707 Q CA -2.442 53.032 55.803 -0.550 0.000 0.816 707 Q CB 2.580 31.145 28.738 -0.288 0.000 1.387 707 Q HN 0.375 nan 8.270 nan 0.000 0.413 708 P HA 0.064 nan 4.420 nan 0.000 0.271 708 P C -0.705 176.262 177.300 -0.555 0.000 1.216 708 P CA -0.064 62.788 63.100 -0.414 0.000 0.776 708 P CB 0.462 32.025 31.700 -0.229 0.000 0.881 709 D N 4.365 124.370 120.400 -0.658 0.000 2.658 709 D HA -0.076 5.042 4.640 0.796 0.000 0.230 709 D C -1.010 174.598 176.300 -1.154 0.000 1.118 709 D CA -0.351 52.978 54.000 -1.118 0.000 0.848 709 D CB 0.145 39.928 40.800 -1.695 0.000 1.160 709 D HN 0.326 nan 8.370 nan 0.000 0.497 710 P HA -0.099 nan 4.420 nan 0.000 0.226 710 P C 1.269 178.078 177.300 -0.818 0.000 1.153 710 P CA 0.740 63.290 63.100 -0.916 0.000 0.777 710 P CB -0.087 30.896 31.700 -1.195 0.000 0.794 711 W N 0.552 121.415 121.300 -0.729 0.000 2.519 711 W HA 0.100 5.234 4.660 0.791 0.000 0.266 711 W C 1.323 177.808 176.519 -0.056 0.000 1.253 711 W CA 0.317 57.446 57.345 -0.361 0.000 1.274 711 W CB -2.163 27.235 29.460 -0.104 0.000 1.114 711 W HN -0.185 nan 8.180 nan 0.000 0.596 712 N N 0.453 119.063 118.700 -0.152 0.000 2.512 712 N HA -0.048 5.169 4.740 0.796 0.000 0.183 712 N C 1.077 176.563 175.510 -0.041 0.000 1.073 712 N CA 1.708 54.734 53.050 -0.040 0.000 0.911 712 N CB -0.181 38.228 38.487 -0.130 0.000 0.964 712 N HN 0.292 nan 8.380 nan 0.000 0.447 713 T N -1.162 113.335 114.554 -0.095 0.000 3.071 713 T HA -0.015 4.812 4.350 0.796 0.000 0.239 713 T C 0.443 175.131 174.700 -0.019 0.000 0.997 713 T CA -0.064 61.993 62.100 -0.072 0.000 1.134 713 T CB 0.025 68.814 68.868 -0.130 0.000 0.928 713 T HN 0.219 nan 8.240 nan 0.000 0.453 714 H N 2.811 121.812 119.070 -0.116 0.000 2.848 714 H HA 0.371 5.408 4.556 0.801 0.000 0.341 714 H C -0.339 174.917 175.328 -0.119 0.000 1.060 714 H CA -0.375 55.596 56.048 -0.129 0.000 1.444 714 H CB 0.437 30.123 29.762 -0.127 0.000 1.446 714 H HN 0.072 nan 8.280 nan 0.000 0.583 715 V N 2.945 122.407 119.914 -0.753 0.000 2.483 715 V HA 0.376 4.973 4.120 0.796 0.000 0.295 715 V C -0.267 175.380 176.094 -0.745 0.000 1.035 715 V CA -1.139 60.869 62.300 -0.487 0.000 0.896 715 V CB 0.729 32.435 31.823 -0.194 0.000 0.986 715 V HN 0.704 nan 8.190 nan 0.000 0.447 716 W N 0.000 121.174 121.300 -0.210 0.000 2.388 716 W HA 0.000 5.131 4.660 0.784 0.000 0.303 716 W CA 0.000 57.318 57.345 -0.045 0.000 1.226 716 W CB 0.000 29.495 29.460 0.058 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535