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 3nlw_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.375 176.300 0.126 0.000 0.893 299 R CA 0.000 56.190 56.100 0.150 0.000 0.921 299 R CB 0.000 30.367 30.300 0.112 0.000 0.687 300 F N 2.642 122.655 119.950 0.105 0.000 2.410 300 F HA 0.526 4.524 4.527 -0.881 0.000 0.349 300 F C -0.204 175.652 175.800 0.094 0.000 1.117 300 F CA -0.420 57.650 58.000 0.117 0.000 1.104 300 F CB 1.506 40.538 39.000 0.053 0.000 1.122 300 F HN -0.054 nan 8.300 nan 0.000 0.483 301 L N 4.075 125.433 121.223 0.225 0.000 2.346 301 L HA 0.496 4.307 4.340 -0.882 0.000 0.276 301 L C -0.464 176.468 176.870 0.104 0.000 1.006 301 L CA -0.942 53.946 54.840 0.080 0.000 0.817 301 L CB 2.086 44.067 42.059 -0.130 0.000 1.272 301 L HN 0.504 nan 8.230 nan 0.000 0.421 302 K N 2.248 122.685 120.400 0.062 0.000 2.156 302 K HA 0.600 4.391 4.320 -0.882 0.000 0.271 302 K C -0.901 175.704 176.600 0.008 0.000 0.995 302 K CA -0.618 55.688 56.287 0.031 0.000 0.890 302 K CB 2.171 34.674 32.500 0.004 0.000 1.073 302 K HN 0.397 nan 8.250 nan 0.000 0.454 303 V N -0.365 119.523 119.914 -0.043 0.000 2.555 303 V HA 0.543 4.134 4.120 -0.882 0.000 0.302 303 V C -0.650 175.374 176.094 -0.116 0.000 1.038 303 V CA -0.955 61.316 62.300 -0.049 0.000 0.887 303 V CB 1.524 33.322 31.823 -0.041 0.000 0.991 303 V HN 0.707 nan 8.190 nan 0.000 0.434 304 K N 3.354 123.694 120.400 -0.100 0.000 2.207 304 K HA 0.428 4.219 4.320 -0.882 0.000 0.255 304 K C -0.782 175.712 176.600 -0.176 0.000 0.941 304 K CA -0.697 55.440 56.287 -0.251 0.000 0.825 304 K CB 1.651 33.839 32.500 -0.520 0.000 1.119 304 K HN 0.914 nan 8.250 nan 0.000 0.430 305 N N 3.663 122.261 118.700 -0.170 0.000 2.422 305 N HA 0.092 4.303 4.740 -0.882 0.000 0.266 305 N C -0.262 175.209 175.510 -0.065 0.000 1.007 305 N CA -0.256 52.796 53.050 0.004 0.000 0.941 305 N CB 0.542 39.053 38.487 0.039 0.000 1.115 305 N HN 0.659 nan 8.380 nan 0.000 0.492 306 W N 1.988 123.368 121.300 0.133 0.000 3.003 306 W HA 0.188 4.318 4.660 -0.882 0.000 0.257 306 W C 2.059 178.625 176.519 0.078 0.000 1.308 306 W CA -0.186 57.228 57.345 0.115 0.000 1.529 306 W CB 0.360 29.913 29.460 0.156 0.000 1.115 306 W HN 0.657 nan 8.180 nan 0.000 0.659 307 E N -0.081 120.251 120.200 0.219 0.000 2.086 307 E HA -0.138 3.683 4.350 -0.882 0.000 0.190 307 E C 1.858 178.471 176.600 0.022 0.000 0.975 307 E CA 1.787 58.204 56.400 0.028 0.000 0.813 307 E CB 0.113 29.761 29.700 -0.087 0.000 0.768 307 E HN 0.221 nan 8.360 nan 0.000 0.457 308 T N -2.983 111.584 114.554 0.021 0.000 3.010 308 T HA 0.107 3.928 4.350 -0.882 0.000 0.257 308 T C 0.361 175.034 174.700 -0.045 0.000 1.020 308 T CA 0.359 62.454 62.100 -0.009 0.000 0.938 308 T CB 0.373 69.240 68.868 -0.001 0.000 1.049 308 T HN 0.008 nan 8.240 nan 0.000 0.522 309 D N 0.161 120.510 120.400 -0.086 0.000 3.059 309 D HA -0.126 3.985 4.640 -0.882 0.000 0.213 309 D C -0.091 176.114 176.300 -0.158 0.000 1.144 309 D CA 0.538 54.442 54.000 -0.160 0.000 0.975 309 D CB -1.878 38.851 40.800 -0.119 0.000 1.125 309 D HN 0.452 nan 8.370 nan 0.000 0.412 310 V N 1.162 121.004 119.914 -0.119 0.000 2.485 310 V HA 0.096 3.687 4.120 -0.882 0.000 0.287 310 V C 0.864 176.864 176.094 -0.157 0.000 1.022 310 V CA 0.033 62.265 62.300 -0.114 0.000 1.067 310 V CB 1.436 33.211 31.823 -0.080 0.000 0.967 310 V HN -0.050 nan 8.190 nan 0.000 0.479 311 V N 7.545 127.368 119.914 -0.151 0.000 2.398 311 V HA 0.479 4.070 4.120 -0.882 0.000 0.286 311 V C -0.015 175.985 176.094 -0.156 0.000 1.026 311 V CA -0.478 61.724 62.300 -0.162 0.000 0.868 311 V CB 1.476 33.214 31.823 -0.142 0.000 0.982 311 V HN 0.609 nan 8.190 nan 0.000 0.443 312 L N 3.558 124.645 121.223 -0.226 0.000 2.330 312 L HA 0.665 4.476 4.340 -0.882 0.000 0.271 312 L C 0.137 176.920 176.870 -0.145 0.000 1.013 312 L CA -0.388 54.278 54.840 -0.291 0.000 0.816 312 L CB 2.303 43.893 42.059 -0.781 0.000 1.287 312 L HN 0.526 nan 8.230 nan 0.000 0.435 313 T N 0.319 114.908 114.554 0.058 0.000 2.779 313 T HA 0.209 4.030 4.350 -0.882 0.000 0.280 313 T C -0.822 174.116 174.700 0.398 0.000 0.987 313 T CA -0.433 61.787 62.100 0.200 0.000 0.966 313 T CB 1.258 70.244 68.868 0.195 0.000 0.933 313 T HN 0.438 nan 8.240 nan 0.000 0.442 314 D N 2.198 122.828 120.400 0.384 0.000 2.303 314 D HA 0.251 4.362 4.640 -0.882 0.000 0.236 314 D C 0.745 177.163 176.300 0.197 0.000 1.068 314 D CA -0.367 53.853 54.000 0.366 0.000 0.830 314 D CB 1.611 42.654 40.800 0.405 0.000 1.109 314 D HN 0.633 nan 8.370 nan 0.000 0.496 315 T N 0.933 115.489 114.554 0.003 0.000 2.975 315 T HA -0.011 3.810 4.350 -0.882 0.000 0.257 315 T C 1.758 176.239 174.700 -0.365 0.000 1.003 315 T CA -0.250 61.685 62.100 -0.275 0.000 0.932 315 T CB 0.146 68.802 68.868 -0.353 0.000 1.087 315 T HN 0.245 nan 8.240 nan 0.000 0.512 316 L N 2.949 124.043 121.223 -0.216 0.000 2.201 316 L HA -0.021 3.790 4.340 -0.882 0.000 0.212 316 L C 2.604 179.246 176.870 -0.379 0.000 1.105 316 L CA 1.743 56.453 54.840 -0.216 0.000 0.775 316 L CB -0.810 41.199 42.059 -0.084 0.000 0.913 316 L HN 0.566 nan 8.230 nan 0.000 0.440 317 H N -0.979 117.661 119.070 -0.717 0.000 2.457 317 H HA -0.170 3.856 4.556 -0.882 0.000 0.297 317 H C 1.899 176.905 175.328 -0.537 0.000 1.092 317 H CA 1.681 57.032 56.048 -1.161 0.000 1.309 317 H CB -0.757 28.306 29.762 -1.164 0.000 1.382 317 H HN 0.437 nan 8.280 nan 0.000 0.535 318 L N 0.554 121.187 121.223 -0.983 0.000 2.362 318 L HA -0.088 3.723 4.340 -0.882 0.000 0.219 318 L C 2.178 178.849 176.870 -0.332 0.000 1.134 318 L CA 1.088 55.552 54.840 -0.628 0.000 0.807 318 L CB -0.193 41.487 42.059 -0.632 0.000 0.927 318 L HN 0.191 nan 8.230 nan 0.000 0.447 319 K N -0.171 120.059 120.400 -0.283 0.000 2.444 319 K HA 0.034 3.825 4.320 -0.882 0.000 0.193 319 K C 0.974 177.528 176.600 -0.077 0.000 1.024 319 K CA -0.023 56.175 56.287 -0.147 0.000 1.077 319 K CB 0.143 32.576 32.500 -0.111 0.000 0.833 319 K HN 0.231 nan 8.250 nan 0.000 0.517 320 S N -0.090 115.558 115.700 -0.087 0.000 2.562 320 S HA 0.006 3.947 4.470 -0.882 0.000 0.281 320 S C 0.921 175.530 174.600 0.014 0.000 1.333 320 S CA -0.078 58.135 58.200 0.023 0.000 1.052 320 S CB 1.522 64.768 63.200 0.077 0.000 0.884 320 S HN 0.122 nan 8.310 nan 0.000 0.506 321 T N 3.432 118.009 114.554 0.037 0.000 3.151 321 T HA 0.307 4.128 4.350 -0.882 0.000 0.239 321 T C 0.648 175.366 174.700 0.031 0.000 0.979 321 T CA -0.098 62.016 62.100 0.024 0.000 1.194 321 T CB -0.561 68.320 68.868 0.022 0.000 0.982 321 T HN 0.613 nan 8.240 nan 0.000 0.428 322 L N 2.164 123.410 121.223 0.038 0.000 2.476 322 L HA 0.350 4.161 4.340 -0.882 0.000 0.264 322 L C 0.339 177.236 176.870 0.046 0.000 1.224 322 L CA -0.100 54.761 54.840 0.036 0.000 0.821 322 L CB 0.212 42.289 42.059 0.030 0.000 1.101 322 L HN 0.319 nan 8.230 nan 0.000 0.488 323 E N -0.726 119.498 120.200 0.041 0.000 2.242 323 E HA 0.142 3.963 4.350 -0.882 0.000 0.275 323 E C 0.460 177.089 176.600 0.049 0.000 1.002 323 E CA -0.072 56.355 56.400 0.044 0.000 0.841 323 E CB 1.540 31.262 29.700 0.037 0.000 1.109 323 E HN 0.711 nan 8.360 nan 0.000 0.394 324 T N -0.602 113.985 114.554 0.055 0.000 3.043 324 T HA 0.135 3.956 4.350 -0.882 0.000 0.263 324 T C 1.438 176.168 174.700 0.050 0.000 1.094 324 T CA 0.553 62.688 62.100 0.057 0.000 1.127 324 T CB 0.061 68.969 68.868 0.066 0.000 0.905 324 T HN 0.776 nan 8.240 nan 0.000 0.490 325 G N 0.347 109.175 108.800 0.046 0.000 2.284 325 G HA2 -0.257 3.174 3.960 -0.882 0.000 0.230 325 G HA3 -0.257 3.174 3.960 -0.882 0.000 0.230 325 G C 0.386 175.312 174.900 0.044 0.000 1.021 325 G CA -0.167 44.959 45.100 0.044 0.000 0.619 325 G HN 0.758 nan 8.290 nan 0.000 0.510 326 C N 1.752 121.078 119.300 0.044 0.000 2.500 326 C HA 0.817 4.748 4.460 -0.882 0.000 0.367 326 C C 1.160 176.173 174.990 0.038 0.000 1.283 326 C CA 0.643 59.685 59.018 0.041 0.000 2.456 326 C CB 0.865 28.627 27.740 0.037 0.000 2.457 326 C HN 1.030 nan 8.230 nan 0.000 0.632 327 T N -1.500 113.077 114.554 0.038 0.000 2.831 327 T HA 0.399 4.220 4.350 -0.882 0.000 0.287 327 T C 0.308 175.004 174.700 -0.007 0.000 1.070 327 T CA -0.513 61.607 62.100 0.033 0.000 1.010 327 T CB 0.999 69.913 68.868 0.077 0.000 1.264 327 T HN 0.539 nan 8.240 nan 0.000 0.532 328 E N -0.301 119.855 120.200 -0.073 0.000 2.338 328 E HA -0.039 3.782 4.350 -0.882 0.000 0.197 328 E C 1.522 177.967 176.600 -0.258 0.000 1.007 328 E CA 1.085 57.371 56.400 -0.189 0.000 0.849 328 E CB -0.207 29.320 29.700 -0.288 0.000 0.774 328 E HN 0.577 nan 8.360 nan 0.000 0.506 329 H N -1.064 118.011 119.070 0.008 0.000 2.582 329 H HA 0.370 4.397 4.556 -0.882 0.000 0.269 329 H C 0.194 175.526 175.328 0.006 0.000 0.962 329 H CA 0.262 56.314 56.048 0.007 0.000 1.230 329 H CB 1.017 30.784 29.762 0.007 0.000 1.445 329 H HN 0.110 nan 8.280 nan 0.000 0.528 330 I N 0.488 121.121 120.570 0.105 0.000 2.680 330 I HA 0.177 3.818 4.170 -0.882 0.000 0.291 330 I C -1.210 174.932 176.117 0.043 0.000 1.244 330 I CA -0.656 60.686 61.300 0.069 0.000 1.042 330 I CB 1.855 39.898 38.000 0.071 0.000 1.277 330 I HN -0.008 nan 8.210 nan 0.000 0.423 331 C N 7.777 127.095 119.300 0.030 0.000 2.307 331 C HA 0.539 4.469 4.460 -0.882 0.000 0.340 331 C C 0.832 175.841 174.990 0.033 0.000 1.275 331 C CA -0.459 58.574 59.018 0.025 0.000 1.811 331 C CB 0.425 28.171 27.740 0.010 0.000 2.372 331 C HN 0.872 nan 8.230 nan 0.000 0.531 332 M N 4.848 124.473 119.600 0.041 0.000 2.576 332 M HA 0.189 4.140 4.480 -0.882 0.000 0.322 332 M C 1.850 178.188 176.300 0.063 0.000 1.184 332 M CA 0.063 55.392 55.300 0.049 0.000 0.967 332 M CB 0.124 32.753 32.600 0.048 0.000 1.372 332 M HN 1.018 nan 8.290 nan 0.000 0.509 333 G N 1.247 110.084 108.800 0.061 0.000 2.517 333 G HA2 -0.237 3.194 3.960 -0.882 0.000 0.222 333 G HA3 -0.237 3.194 3.960 -0.882 0.000 0.222 333 G C 1.391 176.365 174.900 0.124 0.000 1.109 333 G CA 1.588 46.739 45.100 0.084 0.000 0.746 333 G HN 0.583 nan 8.290 nan 0.000 0.576 334 S N -0.369 115.396 115.700 0.109 0.000 2.572 334 S HA 0.392 4.333 4.470 -0.882 0.000 0.228 334 S C 0.569 175.247 174.600 0.130 0.000 0.963 334 S CA -0.689 57.592 58.200 0.135 0.000 0.939 334 S CB 0.133 63.393 63.200 0.100 0.000 0.804 334 S HN 0.040 nan 8.310 nan 0.000 0.480 335 I N 2.500 123.137 120.570 0.112 0.000 2.441 335 I HA 0.218 3.859 4.170 -0.882 0.000 0.287 335 I C 1.665 177.860 176.117 0.129 0.000 1.049 335 I CA -0.136 61.222 61.300 0.097 0.000 1.381 335 I CB 0.291 38.330 38.000 0.066 0.000 1.409 335 I HN 0.270 nan 8.210 nan 0.000 0.523 336 M N 5.601 125.277 119.600 0.126 0.000 2.132 336 M HA -0.039 3.912 4.480 -0.882 0.000 0.263 336 M C 0.363 176.683 176.300 0.033 0.000 1.065 336 M CA 1.711 57.102 55.300 0.151 0.000 1.122 336 M CB -0.058 32.615 32.600 0.121 0.000 1.365 336 M HN 0.402 nan 8.290 nan 0.000 0.411 337 L N 1.334 122.549 121.223 -0.013 0.000 2.433 337 L HA 0.377 4.187 4.340 -0.882 0.000 0.256 337 L C -2.116 174.762 176.870 0.013 0.000 1.063 337 L CA -1.489 53.325 54.840 -0.044 0.000 0.922 337 L CB 0.144 42.128 42.059 -0.125 0.000 1.238 337 L HN 0.043 nan 8.230 nan 0.000 0.466 351 K N 0.253 120.677 120.400 0.041 0.000 2.147 351 K HA -0.093 3.698 4.320 -0.882 0.000 0.205 351 K C 1.166 177.807 176.600 0.068 0.000 1.049 351 K CA 1.737 58.055 56.287 0.052 0.000 0.936 351 K CB -0.229 32.288 32.500 0.027 0.000 0.722 351 K HN 0.435 nan 8.250 nan 0.000 0.446 352 D N 1.130 121.562 120.400 0.053 0.000 2.084 352 D HA -0.149 3.962 4.640 -0.882 0.000 0.194 352 D C 1.983 178.329 176.300 0.077 0.000 0.990 352 D CA 1.285 55.321 54.000 0.060 0.000 0.826 352 D CB -0.157 40.667 40.800 0.040 0.000 0.971 352 D HN 0.242 nan 8.370 nan 0.000 0.453 353 Q N -0.416 119.421 119.800 0.062 0.000 2.167 353 Q HA -0.074 3.736 4.340 -0.882 0.000 0.202 353 Q C 2.021 178.065 176.000 0.073 0.000 0.970 353 Q CA 0.531 56.367 55.803 0.056 0.000 0.855 353 Q CB -0.036 28.726 28.738 0.040 0.000 0.911 353 Q HN 0.192 nan 8.270 nan 0.000 0.438 354 L N -0.294 120.989 121.223 0.099 0.000 2.131 354 L HA -0.048 3.763 4.340 -0.882 0.000 0.206 354 L C 1.917 178.873 176.870 0.144 0.000 1.087 354 L CA 1.350 56.266 54.840 0.127 0.000 0.767 354 L CB -0.399 41.753 42.059 0.155 0.000 0.917 354 L HN 0.096 nan 8.230 nan 0.000 0.441 355 F N 1.581 121.536 119.950 0.008 0.000 2.146 355 F HA -0.036 3.962 4.527 -0.882 0.000 0.298 355 F C -0.546 175.250 175.800 -0.008 0.000 1.096 355 F CA 1.098 59.083 58.000 -0.025 0.000 1.275 355 F CB -1.589 37.387 39.000 -0.040 0.000 1.008 355 F HN 0.151 nan 8.300 nan 0.000 0.480 356 P HA -0.210 nan 4.420 nan 0.000 0.216 356 P C 2.150 179.364 177.300 -0.143 0.000 1.153 356 P CA 1.827 64.845 63.100 -0.138 0.000 0.858 356 P CB -0.248 31.443 31.700 -0.015 0.000 0.789 357 L N -0.598 120.591 121.223 -0.058 0.000 2.017 357 L HA -0.162 3.649 4.340 -0.882 0.000 0.208 357 L C 2.796 179.673 176.870 0.012 0.000 1.073 357 L CA 1.756 56.596 54.840 0.000 0.000 0.745 357 L CB -1.409 40.672 42.059 0.037 0.000 0.894 357 L HN -0.062 nan 8.230 nan 0.000 0.432 358 A N 0.094 122.879 122.820 -0.059 0.000 1.883 358 A HA -0.275 3.516 4.320 -0.882 0.000 0.217 358 A C 2.412 179.906 177.584 -0.151 0.000 1.186 358 A CA 2.144 54.128 52.037 -0.087 0.000 0.624 358 A CB -0.509 18.260 19.000 -0.384 0.000 0.822 358 A HN 0.339 nan 8.150 nan 0.000 0.444 359 K N -0.325 119.808 120.400 -0.446 0.000 2.026 359 K HA -0.225 3.566 4.320 -0.882 0.000 0.208 359 K C 2.165 178.702 176.600 -0.106 0.000 1.048 359 K CA 1.733 57.783 56.287 -0.394 0.000 0.929 359 K CB -0.228 31.912 32.500 -0.600 0.000 0.713 359 K HN 0.642 nan 8.250 nan 0.000 0.439 360 E N -0.231 119.935 120.200 -0.057 0.000 2.070 360 E HA -0.249 3.572 4.350 -0.882 0.000 0.197 360 E C 1.932 178.597 176.600 0.108 0.000 1.004 360 E CA 1.507 57.928 56.400 0.036 0.000 0.805 360 E CB -0.263 29.459 29.700 0.036 0.000 0.744 360 E HN 0.382 nan 8.360 nan 0.000 0.451 361 F N 1.254 121.213 119.950 0.015 0.000 2.102 361 F HA -0.126 3.873 4.527 -0.881 0.000 0.298 361 F C 1.981 177.833 175.800 0.086 0.000 1.105 361 F CA 1.379 59.419 58.000 0.066 0.000 1.239 361 F CB -0.237 38.815 39.000 0.086 0.000 0.991 361 F HN -0.003 nan 8.300 nan 0.000 0.474 362 L N -0.070 121.131 121.223 -0.037 0.000 2.093 362 L HA -0.191 3.620 4.340 -0.882 0.000 0.208 362 L C 2.148 179.023 176.870 0.009 0.000 1.085 362 L CA 1.221 56.042 54.840 -0.032 0.000 0.755 362 L CB -0.895 41.255 42.059 0.152 0.000 0.904 362 L HN 0.079 nan 8.230 nan 0.000 0.435 363 D N 0.199 120.635 120.400 0.060 0.000 2.092 363 D HA -0.250 3.861 4.640 -0.882 0.000 0.193 363 D C 2.263 178.599 176.300 0.060 0.000 0.994 363 D CA 1.721 55.803 54.000 0.136 0.000 0.828 363 D CB -0.240 40.718 40.800 0.264 0.000 0.963 363 D HN 0.532 nan 8.370 nan 0.000 0.450 364 Q N -0.675 119.099 119.800 -0.044 0.000 2.119 364 Q HA -0.204 3.607 4.340 -0.882 0.000 0.201 364 Q C 2.214 178.023 176.000 -0.320 0.000 0.972 364 Q CA 0.970 56.710 55.803 -0.105 0.000 0.847 364 Q CB -0.684 28.032 28.738 -0.037 0.000 0.903 364 Q HN 0.388 nan 8.270 nan 0.000 0.433 365 Y N 0.774 120.642 120.300 -0.720 0.000 2.114 365 Y HA -0.271 3.751 4.550 -0.881 0.000 0.284 365 Y C 1.610 177.051 175.900 -0.766 0.000 1.143 365 Y CA 1.704 59.122 58.100 -1.136 0.000 1.135 365 Y CB -0.519 37.164 38.460 -1.295 0.000 0.980 365 Y HN 0.086 nan 8.280 nan 0.000 0.499 366 Y N -0.681 119.222 120.300 -0.662 0.000 2.293 366 Y HA -0.187 3.834 4.550 -0.882 0.000 0.291 366 Y C 3.065 178.712 175.900 -0.423 0.000 1.137 366 Y CA 1.659 59.362 58.100 -0.661 0.000 1.202 366 Y CB -0.718 37.221 38.460 -0.868 0.000 0.990 366 Y HN 0.238 nan 8.280 nan 0.000 0.537 367 S N -0.448 115.182 115.700 -0.116 0.000 2.368 367 S HA -0.223 3.718 4.470 -0.882 0.000 0.225 367 S C 2.410 176.910 174.600 -0.166 0.000 1.030 367 S CA 1.619 59.794 58.200 -0.042 0.000 0.999 367 S CB -0.722 62.457 63.200 -0.035 0.000 0.844 367 S HN 0.596 nan 8.310 nan 0.000 0.459 368 S N 1.918 117.452 115.700 -0.277 0.000 2.400 368 S HA -0.104 3.837 4.470 -0.882 0.000 0.232 368 S C 1.564 176.010 174.600 -0.256 0.000 1.025 368 S CA 1.200 59.270 58.200 -0.217 0.000 0.993 368 S CB -1.013 62.079 63.200 -0.180 0.000 0.808 368 S HN 0.835 nan 8.310 nan 0.000 0.478 369 I N -2.474 117.832 120.570 -0.439 0.000 3.874 369 I HA 0.452 4.092 4.170 -0.882 0.000 0.331 369 I C 0.063 176.059 176.117 -0.202 0.000 1.489 369 I CA -0.711 60.380 61.300 -0.349 0.000 1.187 369 I CB -0.519 37.160 38.000 -0.535 0.000 1.150 369 I HN -0.009 nan 8.210 nan 0.000 0.412 370 K N 1.593 121.911 120.400 -0.137 0.000 3.035 370 K HA -0.201 3.590 4.320 -0.882 0.000 0.262 370 K C 0.299 176.892 176.600 -0.012 0.000 1.024 370 K CA 0.744 56.998 56.287 -0.055 0.000 0.748 370 K CB -1.307 31.169 32.500 -0.041 0.000 1.247 370 K HN 0.619 nan 8.250 nan 0.000 0.482 371 R N 0.109 120.610 120.500 0.001 0.000 2.690 371 R HA 0.163 3.973 4.340 -0.882 0.000 0.419 371 R C -0.379 175.993 176.300 0.120 0.000 1.090 371 R CA -0.442 55.706 56.100 0.080 0.000 1.064 371 R CB 0.323 30.698 30.300 0.125 0.000 1.391 371 R HN 0.127 nan 8.270 nan 0.000 0.586 372 F N 0.787 120.721 119.950 -0.026 0.000 2.543 372 F HA 0.208 4.205 4.527 -0.882 0.000 0.375 372 F C 1.439 177.327 175.800 0.146 0.000 1.075 372 F CA 1.590 59.600 58.000 0.018 0.000 1.225 372 F CB 0.862 39.846 39.000 -0.026 0.000 1.099 372 F HN 0.446 nan 8.300 nan 0.000 0.561 373 G N 3.253 112.029 108.800 -0.041 0.000 2.148 373 G HA2 -0.289 3.142 3.960 -0.882 0.000 0.254 373 G HA3 -0.289 3.142 3.960 -0.882 0.000 0.254 373 G C 0.196 175.067 174.900 -0.048 0.000 0.981 373 G CA 0.346 45.387 45.100 -0.099 0.000 0.670 373 G HN 1.107 nan 8.290 nan 0.000 0.528 374 S N -0.995 114.701 115.700 -0.007 0.000 2.645 374 S HA 0.569 4.510 4.470 -0.882 0.000 0.266 374 S C 1.326 175.879 174.600 -0.078 0.000 1.258 374 S CA 0.402 58.592 58.200 -0.017 0.000 0.990 374 S CB 1.907 65.124 63.200 0.028 0.000 0.967 374 S HN 0.406 nan 8.310 nan 0.000 0.556 375 K N 0.632 120.997 120.400 -0.059 0.000 2.057 375 K HA -0.100 3.691 4.320 -0.882 0.000 0.207 375 K C 2.272 178.816 176.600 -0.094 0.000 1.049 375 K CA 1.290 57.530 56.287 -0.079 0.000 0.931 375 K CB -0.886 31.585 32.500 -0.048 0.000 0.714 375 K HN 0.765 nan 8.250 nan 0.000 0.440 376 A N 0.540 123.330 122.820 -0.051 0.000 1.908 376 A HA -0.256 3.535 4.320 -0.882 0.000 0.218 376 A C 2.027 179.463 177.584 -0.248 0.000 1.181 376 A CA 1.887 53.904 52.037 -0.034 0.000 0.627 376 A CB -0.991 18.073 19.000 0.107 0.000 0.818 376 A HN 0.623 nan 8.150 nan 0.000 0.445 377 H N -1.246 117.458 119.070 -0.610 0.000 2.267 377 H HA -0.156 3.871 4.556 -0.882 0.000 0.297 377 H C 2.069 177.024 175.328 -0.623 0.000 1.080 377 H CA 1.686 57.065 56.048 -1.115 0.000 1.278 377 H CB -0.082 29.191 29.762 -0.816 0.000 1.365 377 H HN 0.337 nan 8.280 nan 0.000 0.489 378 M N 0.916 120.242 119.600 -0.456 0.000 2.108 378 M HA -0.157 3.794 4.480 -0.882 0.000 0.261 378 M C 1.748 177.906 176.300 -0.238 0.000 1.066 378 M CA 1.137 56.200 55.300 -0.394 0.000 1.107 378 M CB -0.879 31.552 32.600 -0.283 0.000 1.356 378 M HN 0.342 nan 8.290 nan 0.000 0.406 379 D N -0.101 120.193 120.400 -0.177 0.000 2.104 379 D HA -0.174 3.937 4.640 -0.882 0.000 0.194 379 D C 2.105 178.361 176.300 -0.073 0.000 0.994 379 D CA 1.357 55.297 54.000 -0.100 0.000 0.830 379 D CB -0.296 40.467 40.800 -0.061 0.000 0.959 379 D HN 0.292 nan 8.370 nan 0.000 0.452 380 R N 0.254 120.702 120.500 -0.085 0.000 2.075 380 R HA -0.086 3.725 4.340 -0.882 0.000 0.232 380 R C 2.156 178.453 176.300 -0.006 0.000 1.126 380 R CA 0.792 56.889 56.100 -0.005 0.000 0.963 380 R CB -0.699 29.646 30.300 0.075 0.000 0.858 380 R HN 0.053 nan 8.270 nan 0.000 0.435 381 L N 1.170 122.356 121.223 -0.062 0.000 2.042 381 L HA -0.140 3.671 4.340 -0.882 0.000 0.210 381 L C 2.265 179.171 176.870 0.059 0.000 1.076 381 L CA 2.236 57.075 54.840 -0.003 0.000 0.749 381 L CB -0.789 41.201 42.059 -0.114 0.000 0.893 381 L HN 0.366 nan 8.230 nan 0.000 0.432 382 E N -0.240 119.945 120.200 -0.025 0.000 2.051 382 E HA -0.285 3.536 4.350 -0.882 0.000 0.192 382 E C 2.167 178.746 176.600 -0.034 0.000 0.991 382 E CA 1.848 58.222 56.400 -0.043 0.000 0.799 382 E CB -0.274 29.387 29.700 -0.065 0.000 0.748 382 E HN 0.555 nan 8.360 nan 0.000 0.449 383 E N -0.541 119.651 120.200 -0.013 0.000 2.077 383 E HA -0.166 3.655 4.350 -0.882 0.000 0.193 383 E C 2.015 178.622 176.600 0.012 0.000 0.989 383 E CA 1.558 57.960 56.400 0.003 0.000 0.800 383 E CB 0.026 29.741 29.700 0.025 0.000 0.746 383 E HN 0.238 nan 8.360 nan 0.000 0.452 384 V N 2.019 121.944 119.914 0.018 0.000 2.379 384 V HA -0.233 3.358 4.120 -0.882 0.000 0.245 384 V C 2.463 178.550 176.094 -0.012 0.000 1.044 384 V CA 1.770 64.057 62.300 -0.023 0.000 1.036 384 V CB -0.763 30.967 31.823 -0.155 0.000 0.664 384 V HN 0.429 nan 8.190 nan 0.000 0.453 385 N N 0.741 119.446 118.700 0.008 0.000 2.069 385 N HA -0.231 3.980 4.740 -0.882 0.000 0.191 385 N C 1.892 177.275 175.510 -0.211 0.000 1.031 385 N CA 1.787 54.663 53.050 -0.291 0.000 0.852 385 N CB -0.081 38.070 38.487 -0.560 0.000 1.018 385 N HN 0.489 nan 8.380 nan 0.000 0.423 386 K N 0.529 120.856 120.400 -0.121 0.000 2.097 386 K HA -0.138 3.653 4.320 -0.882 0.000 0.206 386 K C 1.978 178.553 176.600 -0.041 0.000 1.049 386 K CA 1.068 57.305 56.287 -0.082 0.000 0.933 386 K CB -0.100 32.367 32.500 -0.054 0.000 0.717 386 K HN 0.346 nan 8.250 nan 0.000 0.442 387 E N 0.952 121.149 120.200 -0.006 0.000 2.072 387 E HA -0.143 3.678 4.350 -0.882 0.000 0.191 387 E C 1.941 178.572 176.600 0.052 0.000 0.985 387 E CA 0.776 57.201 56.400 0.041 0.000 0.801 387 E CB 0.063 29.821 29.700 0.096 0.000 0.750 387 E HN 0.202 nan 8.360 nan 0.000 0.452 388 I N 1.175 121.774 120.570 0.047 0.000 2.142 388 I HA -0.239 3.402 4.170 -0.882 0.000 0.240 388 I C 2.481 178.603 176.117 0.008 0.000 1.078 388 I CA 0.971 62.308 61.300 0.061 0.000 1.343 388 I CB -0.240 37.805 38.000 0.076 0.000 1.046 388 I HN 0.095 nan 8.210 nan 0.000 0.405 389 E N 0.284 120.455 120.200 -0.048 0.000 2.171 389 E HA -0.246 3.575 4.350 -0.882 0.000 0.197 389 E C 2.293 178.875 176.600 -0.030 0.000 0.997 389 E CA 1.832 58.197 56.400 -0.059 0.000 0.810 389 E CB -0.166 29.474 29.700 -0.101 0.000 0.738 389 E HN 0.451 nan 8.360 nan 0.000 0.467 390 S N -0.494 115.195 115.700 -0.018 0.000 2.412 390 S HA -0.056 3.885 4.470 -0.882 0.000 0.223 390 S C 2.008 176.611 174.600 0.004 0.000 1.048 390 S CA 1.487 59.682 58.200 -0.008 0.000 0.954 390 S CB -0.027 63.169 63.200 -0.007 0.000 0.840 390 S HN 0.312 nan 8.310 nan 0.000 0.503 391 T N -1.170 113.394 114.554 0.018 0.000 3.040 391 T HA 0.254 4.075 4.350 -0.882 0.000 0.250 391 T C 1.170 175.885 174.700 0.025 0.000 1.058 391 T CA 1.157 63.270 62.100 0.022 0.000 0.988 391 T CB -0.133 68.754 68.868 0.031 0.000 0.993 391 T HN 1.277 nan 8.240 nan 0.000 0.519 392 S N -1.108 114.612 115.700 0.033 0.000 2.929 392 S HA -0.215 3.725 4.470 -0.882 0.000 0.271 392 S C 0.320 174.959 174.600 0.064 0.000 1.295 392 S CA 1.487 59.711 58.200 0.039 0.000 1.277 392 S CB -2.699 60.514 63.200 0.021 0.000 1.557 392 S HN 1.116 nan 8.310 nan 0.000 0.666 393 T N -0.074 114.530 114.554 0.083 0.000 2.647 393 T HA 0.727 4.548 4.350 -0.882 0.000 0.295 393 T C -1.436 173.397 174.700 0.221 0.000 1.126 393 T CA -0.050 62.118 62.100 0.115 0.000 1.040 393 T CB 1.455 70.322 68.868 -0.002 0.000 1.472 393 T HN 1.373 nan 8.240 nan 0.000 0.500 394 Y N -0.658 119.643 120.300 0.003 0.000 2.670 394 Y HA 0.810 4.832 4.550 -0.880 0.000 0.334 394 Y C -1.457 174.452 175.900 0.015 0.000 1.185 394 Y CA -1.261 56.852 58.100 0.021 0.000 1.053 394 Y CB 1.076 39.568 38.460 0.054 0.000 1.298 394 Y HN 0.359 nan 8.280 nan 0.000 0.459 395 Q N 2.293 122.130 119.800 0.062 0.000 2.316 395 Q HA 0.450 4.261 4.340 -0.882 0.000 0.264 395 Q C -0.938 175.105 176.000 0.071 0.000 0.987 395 Q CA -0.758 55.032 55.803 -0.021 0.000 0.852 395 Q CB 2.709 31.466 28.738 0.032 0.000 1.287 395 Q HN 0.795 nan 8.270 nan 0.000 0.448 396 L N 2.602 123.825 121.223 -0.001 0.000 2.416 396 L HA 0.128 3.939 4.340 -0.882 0.000 0.272 396 L C 0.852 177.756 176.870 0.057 0.000 1.161 396 L CA -0.256 54.630 54.840 0.076 0.000 0.845 396 L CB 0.233 42.311 42.059 0.032 0.000 1.119 396 L HN 0.199 nan 8.230 nan 0.000 0.464 397 K N 1.988 122.423 120.400 0.058 0.000 2.380 397 K HA -0.017 3.774 4.320 -0.882 0.000 0.267 397 K C 0.534 177.124 176.600 -0.017 0.000 0.990 397 K CA -0.190 56.107 56.287 0.017 0.000 0.946 397 K CB 0.514 33.014 32.500 0.000 0.000 0.937 397 K HN 0.459 nan 8.250 nan 0.000 0.491 398 D N 0.800 121.191 120.400 -0.015 0.000 2.133 398 D HA -0.162 3.949 4.640 -0.882 0.000 0.195 398 D C 1.722 178.006 176.300 -0.027 0.000 0.997 398 D CA 2.197 56.181 54.000 -0.027 0.000 0.840 398 D CB -0.281 40.508 40.800 -0.017 0.000 0.947 398 D HN 0.749 nan 8.370 nan 0.000 0.452 399 T N -1.038 113.499 114.554 -0.027 0.000 2.788 399 T HA -0.152 3.668 4.350 -0.882 0.000 0.268 399 T C 1.766 176.424 174.700 -0.071 0.000 1.044 399 T CA 1.223 63.317 62.100 -0.010 0.000 1.139 399 T CB -0.395 68.486 68.868 0.021 0.000 0.867 399 T HN 0.252 nan 8.240 nan 0.000 0.454 400 E N 0.917 120.982 120.200 -0.225 0.000 2.072 400 E HA 0.035 3.856 4.350 -0.882 0.000 0.191 400 E C 2.136 178.821 176.600 0.141 0.000 0.985 400 E CA 0.839 57.126 56.400 -0.187 0.000 0.801 400 E CB -0.311 29.333 29.700 -0.093 0.000 0.750 400 E HN 0.326 nan 8.360 nan 0.000 0.452 401 L N 1.196 122.429 121.223 0.017 0.000 2.017 401 L HA -0.177 3.634 4.340 -0.882 0.000 0.208 401 L C 2.116 178.969 176.870 -0.028 0.000 1.073 401 L CA 1.569 56.369 54.840 -0.067 0.000 0.745 401 L CB -0.182 41.790 42.059 -0.145 0.000 0.894 401 L HN 0.096 nan 8.230 nan 0.000 0.432 402 I N -1.723 118.858 120.570 0.018 0.000 2.179 402 I HA -0.341 3.300 4.170 -0.882 0.000 0.242 402 I C 2.378 178.595 176.117 0.168 0.000 1.088 402 I CA 1.733 63.061 61.300 0.047 0.000 1.357 402 I CB -0.506 37.518 38.000 0.040 0.000 1.051 402 I HN 0.362 nan 8.210 nan 0.000 0.409 403 Y N 1.607 121.992 120.300 0.142 0.000 2.181 403 Y HA -0.194 3.827 4.550 -0.882 0.000 0.288 403 Y C 2.382 178.478 175.900 0.327 0.000 1.146 403 Y CA 1.729 59.992 58.100 0.272 0.000 1.164 403 Y CB -0.685 37.935 38.460 0.267 0.000 0.982 403 Y HN 0.080 nan 8.280 nan 0.000 0.515 404 G N -0.283 108.738 108.800 0.368 0.000 2.408 404 G HA2 -0.204 3.227 3.960 -0.882 0.000 0.217 404 G HA3 -0.204 3.227 3.960 -0.882 0.000 0.217 404 G C 1.780 176.665 174.900 -0.024 0.000 1.150 404 G CA 0.793 46.020 45.100 0.211 0.000 0.776 404 G HN 0.604 nan 8.290 nan 0.000 0.542 405 A N 0.919 123.710 122.820 -0.048 0.000 1.877 405 A HA 0.016 3.807 4.320 -0.882 0.000 0.216 405 A C 2.291 179.902 177.584 0.044 0.000 1.186 405 A CA 1.915 53.901 52.037 -0.085 0.000 0.620 405 A CB -0.346 18.613 19.000 -0.069 0.000 0.822 405 A HN 0.357 nan 8.150 nan 0.000 0.443 406 K N -1.429 119.053 120.400 0.136 0.000 2.097 406 K HA -0.155 3.636 4.320 -0.882 0.000 0.206 406 K C 1.938 178.621 176.600 0.139 0.000 1.049 406 K CA 1.689 58.142 56.287 0.278 0.000 0.933 406 K CB -0.274 32.423 32.500 0.329 0.000 0.717 406 K HN 0.646 nan 8.250 nan 0.000 0.442 407 H N -0.163 118.835 119.070 -0.119 0.000 2.428 407 H HA 0.054 4.080 4.556 -0.882 0.000 0.296 407 H C 1.887 177.075 175.328 -0.233 0.000 1.062 407 H CA 1.166 57.032 56.048 -0.302 0.000 1.350 407 H CB -0.040 29.446 29.762 -0.459 0.000 1.403 407 H HN 0.237 nan 8.280 nan 0.000 0.533 408 A N 0.462 123.180 122.820 -0.169 0.000 1.908 408 A HA -0.218 3.573 4.320 -0.882 0.000 0.218 408 A C 2.051 179.585 177.584 -0.084 0.000 1.181 408 A CA 1.559 53.364 52.037 -0.386 0.000 0.627 408 A CB -0.986 17.373 19.000 -1.068 0.000 0.818 408 A HN 0.603 nan 8.150 nan 0.000 0.445 409 W N 0.785 122.050 121.300 -0.058 0.000 2.355 409 W HA -0.114 4.019 4.660 -0.878 0.000 0.309 409 W C 2.373 178.842 176.519 -0.083 0.000 1.206 409 W CA 1.498 58.880 57.345 0.061 0.000 1.284 409 W CB -0.773 28.727 29.460 0.066 0.000 1.145 409 W HN 0.356 nan 8.180 nan 0.000 0.502 410 R N 0.192 120.590 120.500 -0.169 0.000 2.117 410 R HA -0.210 3.601 4.340 -0.882 0.000 0.243 410 R C 1.457 177.552 176.300 -0.341 0.000 1.143 410 R CA 1.879 57.621 56.100 -0.596 0.000 0.968 410 R CB -0.513 29.006 30.300 -1.302 0.000 0.863 410 R HN 0.124 nan 8.270 nan 0.000 0.444 411 N N -0.063 118.512 118.700 -0.209 0.000 2.398 411 N HA 0.036 4.247 4.740 -0.882 0.000 0.188 411 N C -0.488 174.975 175.510 -0.078 0.000 1.122 411 N CA 0.506 53.469 53.050 -0.145 0.000 0.866 411 N CB 0.683 39.099 38.487 -0.119 0.000 0.970 411 N HN 0.140 nan 8.380 nan 0.000 0.462 412 A N 1.078 123.902 122.820 0.008 0.000 2.655 412 A HA 0.165 3.956 4.320 -0.882 0.000 0.297 412 A C 1.404 178.985 177.584 -0.005 0.000 1.461 412 A CA -0.219 51.840 52.037 0.037 0.000 1.146 412 A CB -0.265 18.830 19.000 0.158 0.000 1.108 412 A HN 0.261 nan 8.150 nan 0.000 0.550 413 S N 2.491 118.148 115.700 -0.072 0.000 2.474 413 S HA -0.118 3.823 4.470 -0.882 0.000 0.235 413 S C 1.415 175.980 174.600 -0.059 0.000 0.997 413 S CA 0.908 59.066 58.200 -0.070 0.000 0.949 413 S CB -0.178 62.944 63.200 -0.129 0.000 0.766 413 S HN 0.745 nan 8.310 nan 0.000 0.517 414 R N -0.385 120.047 120.500 -0.112 0.000 2.317 414 R HA 0.278 4.089 4.340 -0.882 0.000 0.208 414 R C 0.065 176.375 176.300 0.018 0.000 0.914 414 R CA -0.030 56.010 56.100 -0.101 0.000 1.060 414 R CB -0.032 29.998 30.300 -0.449 0.000 1.015 414 R HN 0.423 nan 8.270 nan 0.000 0.498 415 C N 0.505 119.813 119.300 0.012 0.000 2.265 415 C HA 0.222 4.153 4.460 -0.882 0.000 0.332 415 C C 1.936 176.896 174.990 -0.050 0.000 1.248 415 C CA -0.696 58.356 59.018 0.057 0.000 1.727 415 C CB 0.546 28.400 27.740 0.190 0.000 2.348 415 C HN 0.279 nan 8.230 nan 0.000 0.519 416 V N 5.896 125.729 119.914 -0.134 0.000 3.217 416 V HA 0.145 3.736 4.120 -0.882 0.000 0.264 416 V C 1.839 177.961 176.094 0.046 0.000 1.135 416 V CA 2.339 64.465 62.300 -0.289 0.000 1.142 416 V CB -0.181 31.502 31.823 -0.233 0.000 0.754 416 V HN 1.075 nan 8.190 nan 0.000 0.484 417 G N -0.832 108.030 108.800 0.103 0.000 3.371 417 G HA2 0.050 3.481 3.960 -0.882 0.000 0.248 417 G HA3 0.050 3.481 3.960 -0.882 0.000 0.248 417 G C 1.231 176.156 174.900 0.042 0.000 1.161 417 G CA -0.348 44.822 45.100 0.117 0.000 0.796 417 G HN 0.433 nan 8.290 nan 0.000 0.539 418 R N -0.167 120.298 120.500 -0.060 0.000 2.316 418 R HA 0.155 3.966 4.340 -0.882 0.000 0.202 418 R C 1.985 177.759 176.300 -0.876 0.000 1.029 418 R CA 0.029 55.805 56.100 -0.540 0.000 1.018 418 R CB -0.145 29.943 30.300 -0.354 0.000 0.888 418 R HN 0.438 nan 8.270 nan 0.000 0.471 419 I N 1.007 121.200 120.570 -0.628 0.000 2.530 419 I HA -0.267 3.374 4.170 -0.882 0.000 0.257 419 I C 1.312 177.246 176.117 -0.305 0.000 1.179 419 I CA 1.326 62.368 61.300 -0.429 0.000 1.440 419 I CB 0.172 38.134 38.000 -0.064 0.000 1.087 419 I HN 0.201 nan 8.210 nan 0.000 0.440 420 Q N 0.471 120.041 119.800 -0.384 0.000 2.403 420 Q HA -0.099 3.712 4.340 -0.882 0.000 0.203 420 Q C 1.610 177.134 176.000 -0.793 0.000 0.932 420 Q CA 0.410 55.995 55.803 -0.363 0.000 0.945 420 Q CB -0.181 28.521 28.738 -0.060 0.000 1.045 420 Q HN 0.790 nan 8.270 nan 0.000 0.511 421 W N 1.070 121.656 121.300 -1.190 0.000 2.325 421 W HA -0.195 3.935 4.660 -0.883 0.000 0.299 421 W C 1.337 177.532 176.519 -0.539 0.000 1.215 421 W CA 1.538 58.023 57.345 -1.435 0.000 1.244 421 W CB -1.207 27.596 29.460 -1.095 0.000 1.140 421 W HN 0.165 nan 8.180 nan 0.000 0.523 422 S N 0.716 115.541 115.700 -1.457 0.000 2.561 422 S HA 0.036 3.977 4.470 -0.882 0.000 0.225 422 S C 0.691 175.006 174.600 -0.475 0.000 0.977 422 S CA 0.187 57.662 58.200 -1.207 0.000 0.926 422 S CB -0.452 61.849 63.200 -1.499 0.000 0.769 422 S HN 0.254 nan 8.310 nan 0.000 0.533 423 K N 1.376 121.602 120.400 -0.290 0.000 2.356 423 K HA 0.512 4.303 4.320 -0.882 0.000 0.243 423 K C -1.387 175.289 176.600 0.127 0.000 1.072 423 K CA -0.366 55.884 56.287 -0.061 0.000 1.014 423 K CB 0.872 33.363 32.500 -0.016 0.000 1.523 423 K HN 0.240 nan 8.250 nan 0.000 0.455 424 L N 1.768 123.049 121.223 0.096 0.000 2.470 424 L HA 0.261 4.072 4.340 -0.882 0.000 0.268 424 L C -1.348 175.507 176.870 -0.025 0.000 0.964 424 L CA -0.525 54.400 54.840 0.142 0.000 0.839 424 L CB 2.012 44.241 42.059 0.283 0.000 1.276 424 L HN 0.316 nan 8.230 nan 0.000 0.403 425 Q N 3.253 122.987 119.800 -0.111 0.000 2.294 425 Q HA 0.560 4.371 4.340 -0.882 0.000 0.257 425 Q C -1.579 174.096 176.000 -0.542 0.000 0.955 425 Q CA -0.151 55.427 55.803 -0.375 0.000 0.936 425 Q CB 1.317 29.758 28.738 -0.495 0.000 1.188 425 Q HN 0.544 nan 8.270 nan 0.000 0.420 426 V N 6.109 125.710 119.914 -0.522 0.000 2.370 426 V HA 0.405 3.996 4.120 -0.882 0.000 0.279 426 V C -0.734 175.026 176.094 -0.558 0.000 1.029 426 V CA -0.536 61.516 62.300 -0.414 0.000 0.870 426 V CB 0.409 32.098 31.823 -0.223 0.000 0.984 426 V HN 0.649 nan 8.190 nan 0.000 0.451 427 F N 2.688 122.509 119.950 -0.215 0.000 2.361 427 F HA 0.361 4.364 4.527 -0.874 0.000 0.364 427 F C 0.514 176.147 175.800 -0.278 0.000 1.120 427 F CA -1.043 56.828 58.000 -0.215 0.000 1.102 427 F CB 1.025 39.912 39.000 -0.188 0.000 1.183 427 F HN 0.431 nan 8.300 nan 0.000 0.476 428 D N 3.359 123.718 120.400 -0.068 0.000 2.374 428 D HA 0.307 4.418 4.640 -0.882 0.000 0.240 428 D C 0.252 176.371 176.300 -0.301 0.000 1.229 428 D CA 0.134 54.022 54.000 -0.186 0.000 0.895 428 D CB 1.013 41.746 40.800 -0.112 0.000 1.046 428 D HN 0.603 nan 8.370 nan 0.000 0.498 429 A N 4.651 127.105 122.820 -0.610 0.000 2.708 429 A HA 0.154 3.945 4.320 -0.882 0.000 0.293 429 A C 1.663 178.929 177.584 -0.529 0.000 1.303 429 A CA -0.389 51.025 52.037 -1.038 0.000 0.949 429 A CB -0.041 17.797 19.000 -1.936 0.000 1.121 429 A HN 0.545 nan 8.150 nan 0.000 0.542 430 R N 0.500 120.825 120.500 -0.291 0.000 2.280 430 R HA -0.089 3.722 4.340 -0.882 0.000 0.207 430 R C 0.751 176.996 176.300 -0.091 0.000 1.043 430 R CA 1.234 57.236 56.100 -0.163 0.000 1.006 430 R CB 0.033 30.285 30.300 -0.079 0.000 0.885 430 R HN 0.679 nan 8.270 nan 0.000 0.467 431 D N -0.598 119.780 120.400 -0.037 0.000 2.340 431 D HA -0.064 4.047 4.640 -0.882 0.000 0.220 431 D C 0.337 176.715 176.300 0.131 0.000 1.039 431 D CA -0.209 53.826 54.000 0.058 0.000 0.866 431 D CB -0.518 40.340 40.800 0.096 0.000 0.913 431 D HN -0.008 nan 8.370 nan 0.000 0.523 432 C N 1.487 120.860 119.300 0.122 0.000 2.653 432 C HA 0.415 4.346 4.460 -0.882 0.000 0.421 432 C C 1.871 177.050 174.990 0.316 0.000 1.334 432 C CA 0.774 59.963 59.018 0.285 0.000 1.885 432 C CB -0.123 27.847 27.740 0.383 0.000 2.645 432 C HN 0.560 nan 8.230 nan 0.000 0.601 433 T N 0.579 115.352 114.554 0.365 0.000 2.969 433 T HA 0.263 4.084 4.350 -0.882 0.000 0.258 433 T C 0.381 175.268 174.700 0.311 0.000 0.962 433 T CA 0.616 62.946 62.100 0.383 0.000 0.903 433 T CB -0.101 68.914 68.868 0.245 0.000 1.177 433 T HN 0.884 nan 8.240 nan 0.000 0.511 434 T N -1.920 112.802 114.554 0.279 0.000 2.864 434 T HA 0.811 4.632 4.350 -0.882 0.000 0.289 434 T C 1.341 176.149 174.700 0.180 0.000 1.082 434 T CA -0.217 61.998 62.100 0.190 0.000 1.009 434 T CB 1.429 70.414 68.868 0.195 0.000 1.234 434 T HN 0.065 nan 8.240 nan 0.000 0.526 435 A N -0.171 122.742 122.820 0.155 0.000 1.929 435 A HA 0.044 3.835 4.320 -0.882 0.000 0.216 435 A C 1.978 179.583 177.584 0.035 0.000 1.176 435 A CA 1.526 53.638 52.037 0.124 0.000 0.628 435 A CB -1.414 17.710 19.000 0.206 0.000 0.816 435 A HN 0.994 nan 8.150 nan 0.000 0.444 436 H N -0.450 118.710 119.070 0.151 0.000 2.353 436 H HA -0.039 5.283 4.556 1.275 0.000 0.300 436 H C 2.385 177.733 175.328 0.034 0.000 1.090 436 H CA 1.692 57.766 56.048 0.043 0.000 1.327 436 H CB -0.344 29.528 29.762 0.183 0.000 1.383 436 H HN 0.477 nan 8.280 nan 0.000 0.508 437 G N 0.274 109.211 108.800 0.228 0.000 2.476 437 G HA2 -0.319 3.112 3.960 -0.882 0.000 0.218 437 G HA3 -0.319 3.112 3.960 -0.882 0.000 0.218 437 G C 1.633 176.715 174.900 0.304 0.000 1.164 437 G CA 1.318 46.563 45.100 0.243 0.000 0.768 437 G HN 0.303 nan 8.290 nan 0.000 0.560 438 M N -0.550 119.178 119.600 0.213 0.000 2.108 438 M HA 0.018 3.969 4.480 -0.882 0.000 0.261 438 M C 2.345 178.698 176.300 0.088 0.000 1.066 438 M CA 1.412 56.779 55.300 0.112 0.000 1.107 438 M CB -0.449 31.987 32.600 -0.274 0.000 1.356 438 M HN 0.306 nan 8.290 nan 0.000 0.406 439 F N 1.360 121.116 119.950 -0.323 0.000 2.102 439 F HA -0.277 3.824 4.527 -0.709 0.000 0.298 439 F C 2.135 177.822 175.800 -0.189 0.000 1.105 439 F CA 1.970 59.693 58.000 -0.463 0.000 1.239 439 F CB -0.304 37.966 39.000 -1.217 0.000 0.991 439 F HN 0.155 nan 8.300 nan 0.000 0.474 440 N N -0.252 118.291 118.700 -0.261 0.000 2.043 440 N HA -0.276 3.935 4.740 -0.882 0.000 0.193 440 N C 1.843 177.186 175.510 -0.279 0.000 1.037 440 N CA 2.209 55.069 53.050 -0.318 0.000 0.851 440 N CB -0.864 37.509 38.487 -0.189 0.000 1.027 440 N HN 0.498 nan 8.380 nan 0.000 0.422 441 Y N 0.330 120.582 120.300 -0.080 0.000 2.151 441 Y HA -0.152 3.865 4.550 -0.889 0.000 0.284 441 Y C 2.243 178.090 175.900 -0.089 0.000 1.166 441 Y CA 1.305 59.371 58.100 -0.055 0.000 1.163 441 Y CB -0.148 38.387 38.460 0.125 0.000 0.974 441 Y HN 0.135 nan 8.280 nan 0.000 0.511 442 I N -1.516 119.113 120.570 0.098 0.000 2.202 442 I HA -0.336 3.305 4.170 -0.882 0.000 0.242 442 I C 2.311 178.352 176.117 -0.127 0.000 1.091 442 I CA 0.882 62.183 61.300 0.002 0.000 1.368 442 I CB -0.457 37.544 38.000 0.000 0.000 1.058 442 I HN 0.305 nan 8.210 nan 0.000 0.410 443 C N 0.836 119.941 119.300 -0.325 0.000 2.413 443 C HA -0.157 3.773 4.460 -0.882 0.000 0.276 443 C C 2.597 177.481 174.990 -0.176 0.000 1.248 443 C CA 0.887 59.718 59.018 -0.312 0.000 1.742 443 C CB -1.492 25.943 27.740 -0.508 0.000 2.017 443 C HN 0.555 nan 8.230 nan 0.000 0.481 444 N N -0.094 118.484 118.700 -0.204 0.000 2.166 444 N HA -0.137 4.074 4.740 -0.882 0.000 0.186 444 N C 1.437 176.846 175.510 -0.168 0.000 1.019 444 N CA 1.472 54.396 53.050 -0.208 0.000 0.856 444 N CB -0.841 37.453 38.487 -0.321 0.000 0.993 444 N HN 0.775 nan 8.380 nan 0.000 0.426 445 H N 0.309 119.226 119.070 -0.256 0.000 2.293 445 H HA -0.015 4.013 4.556 -0.881 0.000 0.300 445 H C 1.865 177.224 175.328 0.051 0.000 1.082 445 H CA 1.585 57.565 56.048 -0.112 0.000 1.308 445 H CB 0.056 29.803 29.762 -0.025 0.000 1.375 445 H HN -0.103 nan 8.280 nan 0.000 0.495 446 V N 1.052 121.110 119.914 0.239 0.000 2.287 446 V HA -0.276 3.315 4.120 -0.882 0.000 0.248 446 V C 2.526 178.700 176.094 0.133 0.000 1.053 446 V CA 2.316 64.713 62.300 0.162 0.000 1.027 446 V CB -0.564 31.272 31.823 0.021 0.000 0.646 446 V HN 0.433 nan 8.190 nan 0.000 0.447 447 K N -0.998 119.448 120.400 0.077 0.000 2.026 447 K HA -0.248 3.543 4.320 -0.882 0.000 0.208 447 K C 2.267 178.925 176.600 0.097 0.000 1.048 447 K CA 2.081 58.403 56.287 0.059 0.000 0.929 447 K CB -0.380 32.131 32.500 0.019 0.000 0.713 447 K HN 0.546 nan 8.250 nan 0.000 0.439 448 Y N 0.683 120.997 120.300 0.023 0.000 2.145 448 Y HA -0.226 3.794 4.550 -0.883 0.000 0.286 448 Y C 1.984 177.944 175.900 0.099 0.000 1.145 448 Y CA 1.846 59.986 58.100 0.068 0.000 1.148 448 Y CB -0.397 38.135 38.460 0.120 0.000 0.981 448 Y HN 0.161 nan 8.280 nan 0.000 0.507 449 A N -0.640 122.341 122.820 0.268 0.000 1.902 449 A HA -0.160 3.631 4.320 -0.882 0.000 0.217 449 A C 2.201 179.836 177.584 0.085 0.000 1.181 449 A CA 2.201 54.351 52.037 0.188 0.000 0.623 449 A CB -1.313 17.869 19.000 0.305 0.000 0.818 449 A HN 0.525 nan 8.150 nan 0.000 0.443 450 T N -0.265 114.342 114.554 0.088 0.000 2.701 450 T HA -0.122 3.699 4.350 -0.882 0.000 0.263 450 T C 1.115 175.819 174.700 0.007 0.000 1.040 450 T CA 1.412 63.552 62.100 0.067 0.000 1.147 450 T CB -0.414 68.494 68.868 0.067 0.000 0.865 450 T HN 0.658 nan 8.240 nan 0.000 0.426 451 N N 1.029 119.704 118.700 -0.041 0.000 2.727 451 N HA -0.223 3.988 4.740 -0.882 0.000 0.249 451 N C -0.410 175.071 175.510 -0.047 0.000 1.048 451 N CA 0.815 53.815 53.050 -0.083 0.000 0.714 451 N CB -1.612 36.782 38.487 -0.156 0.000 0.959 451 N HN 0.594 nan 8.380 nan 0.000 0.544 452 K N -2.349 118.036 120.400 -0.024 0.000 3.016 452 K HA -0.208 3.583 4.320 -0.882 0.000 0.262 452 K C 1.081 177.667 176.600 -0.024 0.000 1.043 452 K CA 1.143 57.417 56.287 -0.020 0.000 0.761 452 K CB -1.718 30.768 32.500 -0.024 0.000 1.230 452 K HN 0.944 nan 8.250 nan 0.000 0.485 453 G N 0.135 108.928 108.800 -0.012 0.000 2.238 453 G HA2 -0.331 3.100 3.960 -0.882 0.000 0.217 453 G HA3 -0.331 3.100 3.960 -0.882 0.000 0.217 453 G C -0.154 174.736 174.900 -0.017 0.000 0.996 453 G CA 0.053 45.148 45.100 -0.009 0.000 0.632 453 G HN 0.490 nan 8.290 nan 0.000 0.503 454 N N 1.347 120.024 118.700 -0.039 0.000 3.083 454 N HA 0.450 4.661 4.740 -0.882 0.000 0.260 454 N C 0.575 176.055 175.510 -0.051 0.000 1.163 454 N CA -0.472 52.537 53.050 -0.068 0.000 1.060 454 N CB -0.111 38.330 38.487 -0.077 0.000 1.345 454 N HN 0.322 nan 8.380 nan 0.000 0.515 455 L N 2.240 123.460 121.223 -0.004 0.000 2.461 455 L HA 0.252 4.063 4.340 -0.882 0.000 0.272 455 L C 0.571 177.557 176.870 0.193 0.000 1.197 455 L CA 0.135 55.050 54.840 0.125 0.000 0.836 455 L CB 0.530 42.761 42.059 0.286 0.000 1.105 455 L HN 0.361 nan 8.230 nan 0.000 0.477 456 R N 1.280 121.893 120.500 0.188 0.000 2.561 456 R HA 0.349 4.160 4.340 -0.882 0.000 0.297 456 R C -0.797 175.662 176.300 0.265 0.000 0.969 456 R CA -0.656 55.578 56.100 0.225 0.000 0.879 456 R CB 2.129 32.427 30.300 -0.004 0.000 1.178 456 R HN 0.559 nan 8.270 nan 0.000 0.445 457 S N 1.428 117.285 115.700 0.261 0.000 2.549 457 S HA 0.444 4.385 4.470 -0.882 0.000 0.283 457 S C -0.292 174.352 174.600 0.073 0.000 1.320 457 S CA -0.220 58.030 58.200 0.083 0.000 1.058 457 S CB 1.148 64.353 63.200 0.009 0.000 0.882 457 S HN 0.682 nan 8.310 nan 0.000 0.498 458 A N 2.764 125.577 122.820 -0.012 0.000 2.594 458 A HA 0.815 4.606 4.320 -0.882 0.000 0.295 458 A C -1.184 176.377 177.584 -0.039 0.000 1.071 458 A CA -0.665 51.294 52.037 -0.130 0.000 0.685 458 A CB 1.180 20.021 19.000 -0.265 0.000 1.285 458 A HN 0.806 nan 8.150 nan 0.000 0.405 459 I N 0.522 121.070 120.570 -0.037 0.000 2.686 459 I HA 0.678 4.319 4.170 -0.882 0.000 0.295 459 I C -1.011 175.199 176.117 0.154 0.000 1.114 459 I CA -0.128 61.277 61.300 0.174 0.000 1.038 459 I CB 2.430 40.495 38.000 0.108 0.000 1.238 459 I HN 0.595 nan 8.210 nan 0.000 0.420 460 T N 7.784 122.481 114.554 0.239 0.000 2.792 460 T HA 0.567 4.388 4.350 -0.882 0.000 0.280 460 T C -0.383 174.152 174.700 -0.274 0.000 0.990 460 T CA -0.238 61.862 62.100 -0.001 0.000 0.960 460 T CB 0.977 69.854 68.868 0.014 0.000 0.939 460 T HN 0.308 nan 8.240 nan 0.000 0.439 461 I N 4.171 124.474 120.570 -0.445 0.000 2.359 461 I HA 0.377 4.018 4.170 -0.882 0.000 0.284 461 I C -0.415 175.370 176.117 -0.553 0.000 1.018 461 I CA -0.673 60.377 61.300 -0.415 0.000 1.173 461 I CB 0.506 38.231 38.000 -0.458 0.000 1.326 461 I HN 0.470 nan 8.210 nan 0.000 0.462 462 F N 6.644 126.511 119.950 -0.137 0.000 2.399 462 F HA 0.364 4.367 4.527 -0.873 0.000 0.313 462 F C -1.783 173.881 175.800 -0.227 0.000 1.202 462 F CA -2.072 55.774 58.000 -0.257 0.000 1.192 462 F CB -0.310 38.572 39.000 -0.197 0.000 1.256 462 F HN 0.225 nan 8.300 nan 0.000 0.558 463 P HA 0.007 nan 4.420 nan 0.000 0.267 463 P C -1.047 176.200 177.300 -0.088 0.000 1.200 463 P CA -0.277 62.657 63.100 -0.276 0.000 0.772 463 P CB 0.273 31.633 31.700 -0.567 0.000 0.855 464 Q N 2.382 122.107 119.800 -0.125 0.000 2.368 464 Q HA 0.198 4.009 4.340 -0.882 0.000 0.237 464 Q C 0.096 175.982 176.000 -0.189 0.000 0.987 464 Q CA -0.749 54.802 55.803 -0.421 0.000 0.896 464 Q CB 0.732 28.935 28.738 -0.891 0.000 1.241 464 Q HN 0.289 nan 8.270 nan 0.000 0.485 465 R N 0.734 121.121 120.500 -0.188 0.000 2.583 465 R HA -0.046 3.765 4.340 -0.882 0.000 0.274 465 R C 0.159 176.414 176.300 -0.075 0.000 0.998 465 R CA 1.249 57.310 56.100 -0.066 0.000 1.081 465 R CB 0.455 30.707 30.300 -0.079 0.000 0.940 465 R HN 0.961 nan 8.270 nan 0.000 0.413 466 T N -0.176 114.375 114.554 -0.005 0.000 3.507 466 T HA 0.023 3.843 4.350 -0.882 0.000 0.197 466 T C 0.769 175.466 174.700 -0.005 0.000 0.847 466 T CA 0.274 62.360 62.100 -0.024 0.000 1.531 466 T CB -0.276 68.567 68.868 -0.040 0.000 1.834 466 T HN 0.717 nan 8.240 nan 0.000 0.433 467 D N 0.577 120.993 120.400 0.027 0.000 2.340 467 D HA 0.342 4.452 4.640 -0.882 0.000 0.217 467 D C 1.545 177.885 176.300 0.068 0.000 1.081 467 D CA 0.436 54.463 54.000 0.045 0.000 0.842 467 D CB -0.417 40.417 40.800 0.057 0.000 0.934 467 D HN 0.925 nan 8.370 nan 0.000 0.511 468 G N 0.760 109.606 108.800 0.077 0.000 2.184 468 G HA2 -0.386 3.045 3.960 -0.882 0.000 0.264 468 G HA3 -0.386 3.045 3.960 -0.882 0.000 0.264 468 G C 0.985 175.927 174.900 0.070 0.000 0.975 468 G CA 0.475 45.611 45.100 0.061 0.000 0.642 468 G HN 0.458 nan 8.290 nan 0.000 0.536 469 K N -0.506 119.969 120.400 0.125 0.000 2.358 469 K HA 0.254 4.045 4.320 -0.882 0.000 0.197 469 K C 0.532 177.079 176.600 -0.089 0.000 1.025 469 K CA 0.178 56.487 56.287 0.037 0.000 1.104 469 K CB 0.300 32.815 32.500 0.026 0.000 0.855 469 K HN 0.521 nan 8.250 nan 0.000 0.531 470 H N 0.036 119.120 119.070 0.024 0.000 2.562 470 H HA 0.174 4.200 4.556 -0.883 0.000 0.249 470 H C -1.128 174.228 175.328 0.046 0.000 1.195 470 H CA -0.829 55.232 56.048 0.021 0.000 0.938 470 H CB 0.174 29.967 29.762 0.051 0.000 1.891 470 H HN -0.015 nan 8.280 nan 0.000 0.595 471 D N 0.471 120.940 120.400 0.116 0.000 2.424 471 D HA 0.014 4.125 4.640 -0.882 0.000 0.244 471 D C -0.042 176.315 176.300 0.095 0.000 1.134 471 D CA 0.340 54.430 54.000 0.150 0.000 0.881 471 D CB 0.445 41.301 40.800 0.095 0.000 1.191 471 D HN 0.111 nan 8.370 nan 0.000 0.445 472 F N 2.562 122.554 119.950 0.069 0.000 2.410 472 F HA 0.370 4.364 4.527 -0.887 0.000 0.348 472 F C 1.052 176.883 175.800 0.052 0.000 1.106 472 F CA -0.145 57.880 58.000 0.043 0.000 1.163 472 F CB 0.679 39.708 39.000 0.048 0.000 1.129 472 F HN -0.124 nan 8.300 nan 0.000 0.516 473 R N 1.781 122.385 120.500 0.173 0.000 2.651 473 R HA 0.522 4.333 4.340 -0.882 0.000 0.278 473 R C -1.662 174.762 176.300 0.207 0.000 1.010 473 R CA -0.977 55.234 56.100 0.184 0.000 0.896 473 R CB 2.049 32.454 30.300 0.174 0.000 1.211 473 R HN 0.356 nan 8.270 nan 0.000 0.456 474 V N 2.902 122.922 119.914 0.177 0.000 2.383 474 V HA 0.145 3.736 4.120 -0.882 0.000 0.275 474 V C 0.425 176.697 176.094 0.298 0.000 1.036 474 V CA -0.392 62.023 62.300 0.192 0.000 0.889 474 V CB 1.204 33.080 31.823 0.089 0.000 0.985 474 V HN 0.734 nan 8.190 nan 0.000 0.459 475 W N 2.379 123.747 121.300 0.113 0.000 2.436 475 W HA 0.007 4.154 4.660 -0.855 0.000 0.284 475 W C 1.110 177.726 176.519 0.161 0.000 1.225 475 W CA -0.197 57.311 57.345 0.271 0.000 1.271 475 W CB -0.638 29.109 29.460 0.480 0.000 1.114 475 W HN 0.539 nan 8.180 nan 0.000 0.559 476 N N 0.110 118.869 118.700 0.098 0.000 2.395 476 N HA -0.023 4.188 4.740 -0.882 0.000 0.246 476 N C 1.371 176.704 175.510 -0.294 0.000 1.246 476 N CA 0.979 53.722 53.050 -0.511 0.000 0.879 476 N CB 0.593 38.882 38.487 -0.329 0.000 1.098 476 N HN -0.074 nan 8.380 nan 0.000 0.444 477 S N 0.813 116.301 115.700 -0.354 0.000 2.414 477 S HA -0.043 3.898 4.470 -0.882 0.000 0.227 477 S C 0.297 174.790 174.600 -0.179 0.000 1.022 477 S CA 0.652 58.746 58.200 -0.177 0.000 0.958 477 S CB 0.045 63.187 63.200 -0.095 0.000 0.797 477 S HN 0.658 nan 8.310 nan 0.000 0.493 478 Q N -0.549 119.123 119.800 -0.213 0.000 2.423 478 Q HA 0.528 4.339 4.340 -0.882 0.000 0.278 478 Q C 0.349 176.195 176.000 -0.257 0.000 1.097 478 Q CA -0.550 55.120 55.803 -0.220 0.000 0.809 478 Q CB 2.029 30.680 28.738 -0.145 0.000 1.391 478 Q HN 0.103 nan 8.270 nan 0.000 0.428 479 L N 0.633 121.700 121.223 -0.259 0.000 2.042 479 L HA -0.076 3.735 4.340 -0.882 0.000 0.210 479 L C 0.545 177.246 176.870 -0.282 0.000 1.076 479 L CA 1.448 56.148 54.840 -0.234 0.000 0.749 479 L CB -0.116 41.801 42.059 -0.236 0.000 0.893 479 L HN 0.515 nan 8.230 nan 0.000 0.432 480 I N -0.268 120.048 120.570 -0.423 0.000 2.418 480 I HA 0.351 3.992 4.170 -0.882 0.000 0.287 480 I C -0.276 175.235 176.117 -1.011 0.000 1.008 480 I CA -0.317 60.569 61.300 -0.689 0.000 1.104 480 I CB 1.478 38.995 38.000 -0.804 0.000 1.264 480 I HN 0.089 nan 8.210 nan 0.000 0.438 481 R N 4.260 124.309 120.500 -0.752 0.000 2.734 481 R HA 0.510 4.321 4.340 -0.882 0.000 0.271 481 R C -1.707 174.354 176.300 -0.398 0.000 1.021 481 R CA -1.050 54.721 56.100 -0.548 0.000 0.893 481 R CB 2.410 32.595 30.300 -0.191 0.000 1.244 481 R HN 0.378 nan 8.270 nan 0.000 0.464 482 Y N 0.115 120.451 120.300 0.061 0.000 2.387 482 Y HA 0.503 4.524 4.550 -0.881 0.000 0.330 482 Y C 0.725 176.701 175.900 0.126 0.000 1.133 482 Y CA -0.878 57.314 58.100 0.154 0.000 1.152 482 Y CB 1.706 40.357 38.460 0.318 0.000 1.215 482 Y HN 0.633 nan 8.280 nan 0.000 0.466 483 A N 1.570 124.561 122.820 0.285 0.000 2.425 483 A HA 0.566 4.357 4.320 -0.882 0.000 0.242 483 A C 0.392 177.894 177.584 -0.138 0.000 1.077 483 A CA 0.290 52.338 52.037 0.018 0.000 0.781 483 A CB -0.192 18.818 19.000 0.017 0.000 1.020 483 A HN 0.883 nan 8.150 nan 0.000 0.494 484 G N -0.126 108.475 108.800 -0.333 0.000 2.566 484 G HA2 0.593 4.024 3.960 -0.882 0.000 0.311 484 G HA3 0.593 4.024 3.960 -0.882 0.000 0.311 484 G C -1.391 173.246 174.900 -0.439 0.000 1.322 484 G CA -0.318 44.616 45.100 -0.276 0.000 0.969 484 G HN 0.547 nan 8.290 nan 0.000 0.490 485 Y N 0.637 120.955 120.300 0.030 0.000 2.391 485 Y HA 0.472 4.492 4.550 -0.884 0.000 0.341 485 Y C 0.452 176.352 175.900 -0.001 0.000 0.965 485 Y CA -1.022 57.091 58.100 0.022 0.000 1.067 485 Y CB 2.433 40.905 38.460 0.020 0.000 1.199 485 Y HN 0.331 nan 8.280 nan 0.000 0.450 486 K N 3.101 123.585 120.400 0.139 0.000 2.276 486 K HA 0.241 4.032 4.320 -0.882 0.000 0.283 486 K C -0.395 176.247 176.600 0.070 0.000 1.044 486 K CA -0.478 55.855 56.287 0.077 0.000 0.944 486 K CB 0.600 33.128 32.500 0.046 0.000 1.012 486 K HN 0.564 nan 8.250 nan 0.000 0.472 487 Q N 2.965 122.791 119.800 0.043 0.000 2.235 487 Q HA 0.166 3.977 4.340 -0.882 0.000 0.256 487 Q C -1.766 174.239 176.000 0.008 0.000 0.951 487 Q CA -1.973 53.843 55.803 0.020 0.000 0.890 487 Q CB 1.160 29.905 28.738 0.011 0.000 1.279 487 Q HN 0.378 nan 8.270 nan 0.000 0.444 488 P HA -0.223 nan 4.420 nan 0.000 0.216 488 P C 0.777 178.075 177.300 -0.005 0.000 1.154 488 P CA 1.472 64.569 63.100 -0.005 0.000 0.865 488 P CB 0.258 31.951 31.700 -0.013 0.000 0.789 489 D N -1.777 118.619 120.400 -0.006 0.000 2.220 489 D HA -0.169 3.942 4.640 -0.882 0.000 0.198 489 D C 1.609 177.908 176.300 -0.002 0.000 1.001 489 D CA 2.236 56.233 54.000 -0.005 0.000 0.875 489 D CB -0.648 40.148 40.800 -0.007 0.000 0.921 489 D HN 0.243 nan 8.370 nan 0.000 0.454 490 G N -1.419 107.383 108.800 0.002 0.000 2.284 490 G HA2 -0.275 3.156 3.960 -0.882 0.000 0.216 490 G HA3 -0.275 3.156 3.960 -0.882 0.000 0.216 490 G C 0.592 175.496 174.900 0.007 0.000 1.009 490 G CA 0.654 45.757 45.100 0.005 0.000 0.625 490 G HN 0.736 nan 8.290 nan 0.000 0.501 491 S N -0.307 115.395 115.700 0.005 0.000 2.632 491 S HA 0.730 4.671 4.470 -0.882 0.000 0.267 491 S C 0.009 174.614 174.600 0.008 0.000 1.193 491 S CA 0.654 58.857 58.200 0.004 0.000 1.003 491 S CB 1.627 64.827 63.200 0.000 0.000 1.073 491 S HN 0.678 nan 8.310 nan 0.000 0.553 492 T N 1.238 115.793 114.554 0.001 0.000 2.812 492 T HA 0.524 4.345 4.350 -0.882 0.000 0.282 492 T C -1.035 173.664 174.700 -0.002 0.000 0.990 492 T CA -0.464 61.638 62.100 0.003 0.000 0.960 492 T CB 1.089 69.944 68.868 -0.021 0.000 0.948 492 T HN 0.565 nan 8.240 nan 0.000 0.438 493 L N 3.933 125.188 121.223 0.052 0.000 2.275 493 L HA 0.727 4.538 4.340 -0.882 0.000 0.288 493 L C 0.731 177.646 176.870 0.076 0.000 1.046 493 L CA 1.174 56.053 54.840 0.064 0.000 0.805 493 L CB -0.084 42.033 42.059 0.098 0.000 1.193 493 L HN 0.965 nan 8.230 nan 0.000 0.426 494 G N 3.985 112.746 108.800 -0.065 0.000 2.488 494 G HA2 -0.240 3.191 3.960 -0.882 0.000 0.237 494 G HA3 -0.240 3.191 3.960 -0.882 0.000 0.237 494 G C -0.711 173.868 174.900 -0.535 0.000 1.209 494 G CA 0.021 45.031 45.100 -0.150 0.000 0.929 494 G HN 0.836 nan 8.290 nan 0.000 0.578 495 D N 1.696 121.915 120.400 -0.302 0.000 2.347 495 D HA 0.535 4.646 4.640 -0.882 0.000 0.235 495 D C -0.950 175.277 176.300 -0.122 0.000 1.149 495 D CA -1.922 51.897 54.000 -0.302 0.000 0.850 495 D CB 1.345 42.315 40.800 0.283 0.000 1.061 495 D HN -0.011 nan 8.370 nan 0.000 0.487 496 P HA -0.086 nan 4.420 nan 0.000 0.219 496 P C 0.928 178.237 177.300 0.015 0.000 1.146 496 P CA 0.892 63.962 63.100 -0.051 0.000 0.808 496 P CB 0.240 31.913 31.700 -0.045 0.000 0.779 497 A N -0.421 122.434 122.820 0.058 0.000 2.070 497 A HA -0.152 3.638 4.320 -0.882 0.000 0.220 497 A C 1.740 179.384 177.584 0.099 0.000 1.159 497 A CA 1.489 53.584 52.037 0.096 0.000 0.656 497 A CB -0.889 18.196 19.000 0.142 0.000 0.800 497 A HN 0.163 nan 8.150 nan 0.000 0.453 498 N N -0.640 118.111 118.700 0.084 0.000 2.203 498 N HA 0.123 4.334 4.740 -0.882 0.000 0.207 498 N C 1.220 176.757 175.510 0.045 0.000 1.130 498 N CA 0.302 53.409 53.050 0.094 0.000 0.861 498 N CB 0.530 39.084 38.487 0.111 0.000 1.005 498 N HN 0.204 nan 8.380 nan 0.000 0.507 499 V N 1.241 121.159 119.914 0.007 0.000 2.252 499 V HA -0.288 3.303 4.120 -0.882 0.000 0.249 499 V C 2.592 178.663 176.094 -0.038 0.000 1.056 499 V CA 1.895 64.176 62.300 -0.032 0.000 1.022 499 V CB -0.417 31.400 31.823 -0.010 0.000 0.641 499 V HN 0.368 nan 8.190 nan 0.000 0.445 500 Q N -1.098 118.690 119.800 -0.020 0.000 2.050 500 Q HA -0.235 3.576 4.340 -0.882 0.000 0.202 500 Q C 2.185 178.060 176.000 -0.208 0.000 0.980 500 Q CA 2.178 57.924 55.803 -0.096 0.000 0.840 500 Q CB -0.222 28.479 28.738 -0.062 0.000 0.898 500 Q HN 0.624 nan 8.270 nan 0.000 0.424 501 F N 0.988 120.759 119.950 -0.298 0.000 2.126 501 F HA -0.215 3.778 4.527 -0.889 0.000 0.299 501 F C 2.128 177.804 175.800 -0.208 0.000 1.096 501 F CA 2.004 59.802 58.000 -0.337 0.000 1.255 501 F CB -0.527 38.370 39.000 -0.172 0.000 0.997 501 F HN 0.035 nan 8.300 nan 0.000 0.479 502 T N 0.074 114.553 114.554 -0.125 0.000 2.720 502 T HA -0.233 3.588 4.350 -0.882 0.000 0.268 502 T C 1.746 176.363 174.700 -0.139 0.000 1.037 502 T CA 1.862 63.864 62.100 -0.162 0.000 1.144 502 T CB -0.403 68.370 68.868 -0.159 0.000 0.864 502 T HN 0.423 nan 8.240 nan 0.000 0.444 503 E N 0.457 120.575 120.200 -0.138 0.000 2.110 503 E HA -0.055 3.766 4.350 -0.882 0.000 0.193 503 E C 2.217 178.724 176.600 -0.155 0.000 0.988 503 E CA 0.850 57.190 56.400 -0.100 0.000 0.804 503 E CB -0.266 29.382 29.700 -0.088 0.000 0.745 503 E HN 0.500 nan 8.360 nan 0.000 0.458 504 I N 0.724 121.130 120.570 -0.274 0.000 2.226 504 I HA -0.315 3.326 4.170 -0.882 0.000 0.245 504 I C 2.462 178.407 176.117 -0.287 0.000 1.100 504 I CA 0.637 61.770 61.300 -0.278 0.000 1.374 504 I CB -0.363 37.429 38.000 -0.347 0.000 1.057 504 I HN 0.257 nan 8.210 nan 0.000 0.413 505 C N 0.961 120.013 119.300 -0.413 0.000 2.413 505 C HA -0.161 3.770 4.460 -0.882 0.000 0.276 505 C C 2.739 177.727 174.990 -0.004 0.000 1.236 505 C CA 0.665 59.508 59.018 -0.290 0.000 1.735 505 C CB -0.860 26.632 27.740 -0.414 0.000 2.031 505 C HN 0.427 nan 8.230 nan 0.000 0.474 506 I N 0.358 120.970 120.570 0.070 0.000 2.179 506 I HA -0.290 3.351 4.170 -0.882 0.000 0.242 506 I C 2.739 178.849 176.117 -0.011 0.000 1.088 506 I CA 1.728 63.081 61.300 0.089 0.000 1.357 506 I CB -0.697 37.350 38.000 0.080 0.000 1.051 506 I HN 0.433 nan 8.210 nan 0.000 0.409 507 Q N 0.371 120.132 119.800 -0.065 0.000 2.135 507 Q HA -0.235 3.576 4.340 -0.882 0.000 0.204 507 Q C 1.947 177.867 176.000 -0.134 0.000 0.981 507 Q CA 1.320 57.059 55.803 -0.107 0.000 0.856 507 Q CB 0.139 28.797 28.738 -0.132 0.000 0.902 507 Q HN 0.454 nan 8.270 nan 0.000 0.425 508 Q N -1.805 117.916 119.800 -0.133 0.000 2.403 508 Q HA 0.097 3.908 4.340 -0.882 0.000 0.203 508 Q C 0.813 176.752 176.000 -0.101 0.000 0.932 508 Q CA 0.900 56.616 55.803 -0.144 0.000 0.945 508 Q CB 1.433 30.070 28.738 -0.168 0.000 1.045 508 Q HN 0.579 nan 8.270 nan 0.000 0.511 509 G N -0.193 108.576 108.800 -0.052 0.000 2.260 509 G HA2 -0.196 3.235 3.960 -0.882 0.000 0.179 509 G HA3 -0.196 3.235 3.960 -0.882 0.000 0.179 509 G C -0.402 174.520 174.900 0.038 0.000 1.002 509 G CA -0.364 44.718 45.100 -0.030 0.000 0.677 509 G HN 0.276 nan 8.290 nan 0.000 0.486 510 W N 3.050 124.275 121.300 -0.124 0.000 2.231 510 W HA 0.561 4.687 4.660 -0.891 0.000 0.341 510 W C 0.358 176.844 176.519 -0.056 0.000 1.298 510 W CA 0.014 57.302 57.345 -0.094 0.000 1.266 510 W CB 0.504 29.908 29.460 -0.093 0.000 1.172 510 W HN 0.063 nan 8.180 nan 0.000 0.568 511 K N 5.714 125.797 120.400 -0.528 0.000 2.266 511 K HA 0.508 4.299 4.320 -0.882 0.000 0.274 511 K C 0.047 175.936 176.600 -1.184 0.000 1.090 511 K CA -0.489 55.432 56.287 -0.609 0.000 0.925 511 K CB 0.562 32.851 32.500 -0.353 0.000 1.225 511 K HN 0.455 nan 8.250 nan 0.000 0.458 512 A N 4.075 126.266 122.820 -1.049 0.000 2.450 512 A HA 0.233 4.024 4.320 -0.882 0.000 0.255 512 A C -1.610 175.634 177.584 -0.566 0.000 1.096 512 A CA -1.071 50.296 52.037 -1.116 0.000 0.778 512 A CB 0.064 18.893 19.000 -0.285 0.000 1.031 512 A HN 0.528 nan 8.150 nan 0.000 0.494 513 P HA 0.073 nan 4.420 nan 0.000 0.245 513 P C -0.064 177.107 177.300 -0.215 0.000 1.206 513 P CA -0.166 62.811 63.100 -0.206 0.000 0.781 513 P CB 0.123 31.787 31.700 -0.060 0.000 0.994 514 R N -0.676 119.607 120.500 -0.361 0.000 3.264 514 R HA -0.108 3.703 4.340 -0.882 0.000 0.251 514 R C 0.597 176.685 176.300 -0.354 0.000 0.971 514 R CA 0.400 56.054 56.100 -0.743 0.000 0.658 514 R CB -2.119 27.792 30.300 -0.648 0.000 1.095 514 R HN 0.362 nan 8.270 nan 0.000 0.443 515 G N -0.822 107.932 108.800 -0.076 0.000 2.932 515 G HA2 0.409 3.840 3.960 -0.882 0.000 0.283 515 G HA3 0.409 3.840 3.960 -0.882 0.000 0.283 515 G C 0.209 175.182 174.900 0.122 0.000 1.336 515 G CA -0.554 44.569 45.100 0.038 0.000 1.056 515 G HN 0.227 nan 8.290 nan 0.000 0.522 516 R N -1.537 118.980 120.500 0.028 0.000 2.200 516 R HA 0.206 4.017 4.340 -0.882 0.000 0.208 516 R C -0.067 175.957 176.300 -0.461 0.000 1.033 516 R CA 0.684 56.670 56.100 -0.191 0.000 1.000 516 R CB -0.053 30.071 30.300 -0.293 0.000 0.906 516 R HN 0.365 nan 8.270 nan 0.000 0.462 517 F N 1.148 121.134 119.950 0.060 0.000 2.576 517 F HA 0.265 4.261 4.527 -0.884 0.000 0.365 517 F C -1.124 174.743 175.800 0.112 0.000 1.506 517 F CA -1.125 56.722 58.000 -0.255 0.000 1.113 517 F CB 0.956 39.626 39.000 -0.549 0.000 1.293 517 F HN -0.194 nan 8.300 nan 0.000 0.540 518 D N 1.796 122.472 120.400 0.460 0.000 2.339 518 D HA 0.165 4.276 4.640 -0.882 0.000 0.241 518 D C 0.279 176.914 176.300 0.558 0.000 1.183 518 D CA 0.031 54.343 54.000 0.520 0.000 0.859 518 D CB 2.075 43.226 40.800 0.585 0.000 1.067 518 D HN -0.054 nan 8.370 nan 0.000 0.484 519 V N 3.646 123.837 119.914 0.463 0.000 2.509 519 V HA -0.087 3.504 4.120 -0.882 0.000 0.297 519 V C 1.097 177.254 176.094 0.105 0.000 1.014 519 V CA -0.018 62.407 62.300 0.207 0.000 1.127 519 V CB -0.126 31.771 31.823 0.123 0.000 0.925 519 V HN 0.363 nan 8.190 nan 0.000 0.480 520 L N 8.631 129.817 121.223 -0.061 0.000 2.467 520 L HA 0.277 4.088 4.340 -0.882 0.000 0.270 520 L C -1.598 175.096 176.870 -0.294 0.000 1.205 520 L CA -1.160 53.511 54.840 -0.282 0.000 0.828 520 L CB 0.474 42.460 42.059 -0.122 0.000 1.101 520 L HN 0.495 nan 8.230 nan 0.000 0.479 521 P HA 0.215 nan 4.420 nan 0.000 0.278 521 P C -1.013 176.218 177.300 -0.114 0.000 1.258 521 P CA -0.522 62.378 63.100 -0.332 0.000 0.811 521 P CB 0.895 32.222 31.700 -0.623 0.000 1.063 522 L N 1.070 122.308 121.223 0.025 0.000 2.375 522 L HA 0.384 4.195 4.340 -0.882 0.000 0.271 522 L C 0.629 177.573 176.870 0.123 0.000 1.107 522 L CA -0.537 54.381 54.840 0.129 0.000 0.806 522 L CB 0.329 42.506 42.059 0.197 0.000 1.146 522 L HN 0.243 nan 8.230 nan 0.000 0.447 523 L N 4.573 125.901 121.223 0.175 0.000 2.388 523 L HA 0.496 4.307 4.340 -0.882 0.000 0.267 523 L C -1.065 175.811 176.870 0.010 0.000 0.995 523 L CA -0.308 54.548 54.840 0.027 0.000 0.864 523 L CB 1.142 43.233 42.059 0.055 0.000 1.216 523 L HN 0.508 nan 8.230 nan 0.000 0.430 524 L N 4.163 125.378 121.223 -0.014 0.000 2.322 524 L HA 0.514 4.325 4.340 -0.882 0.000 0.281 524 L C -0.383 176.416 176.870 -0.119 0.000 1.014 524 L CA -0.431 54.411 54.840 0.002 0.000 0.815 524 L CB 2.019 44.126 42.059 0.079 0.000 1.247 524 L HN 0.545 nan 8.230 nan 0.000 0.421 525 Q N 2.925 122.662 119.800 -0.106 0.000 2.341 525 Q HA 0.708 4.519 4.340 -0.882 0.000 0.268 525 Q C -1.443 174.408 176.000 -0.247 0.000 1.013 525 Q CA -0.606 55.096 55.803 -0.168 0.000 0.798 525 Q CB 2.105 30.817 28.738 -0.044 0.000 1.253 525 Q HN 0.769 nan 8.270 nan 0.000 0.457 526 A N 4.239 126.843 122.820 -0.360 0.000 2.318 526 A HA 0.388 4.179 4.320 -0.882 0.000 0.324 526 A C 0.158 177.254 177.584 -0.813 0.000 1.170 526 A CA -0.380 51.194 52.037 -0.772 0.000 0.810 526 A CB 0.651 19.442 19.000 -0.349 0.000 1.198 526 A HN 1.127 nan 8.150 nan 0.000 0.484 527 N N 0.997 118.840 118.700 -1.428 0.000 2.735 527 N HA -0.242 3.969 4.740 -0.882 0.000 0.248 527 N C 0.979 176.341 175.510 -0.247 0.000 1.083 527 N CA 1.257 53.977 53.050 -0.551 0.000 0.703 527 N CB -0.653 37.725 38.487 -0.183 0.000 1.005 527 N HN 2.180 nan 8.380 nan 0.000 0.550 528 G N -1.170 107.480 108.800 -0.251 0.000 2.168 528 G HA2 -0.337 3.094 3.960 -0.882 0.000 0.263 528 G HA3 -0.337 3.094 3.960 -0.882 0.000 0.263 528 G C 0.240 175.105 174.900 -0.058 0.000 0.977 528 G CA 0.628 45.654 45.100 -0.124 0.000 0.659 528 G HN 0.582 nan 8.290 nan 0.000 0.533 529 N N 1.044 119.673 118.700 -0.119 0.000 2.354 529 N HA 0.295 4.506 4.740 -0.882 0.000 0.246 529 N C 0.034 175.500 175.510 -0.073 0.000 1.285 529 N CA -0.308 52.710 53.050 -0.054 0.000 0.925 529 N CB 0.262 38.704 38.487 -0.075 0.000 1.174 529 N HN 0.158 nan 8.380 nan 0.000 0.478 530 D N 1.293 121.690 120.400 -0.004 0.000 2.488 530 D HA 0.096 4.207 4.640 -0.882 0.000 0.238 530 D C -1.859 174.293 176.300 -0.247 0.000 1.138 530 D CA -0.414 53.535 54.000 -0.084 0.000 0.873 530 D CB 0.086 40.990 40.800 0.174 0.000 1.183 530 D HN 0.274 nan 8.370 nan 0.000 0.458 531 P HA 0.159 nan 4.420 nan 0.000 0.274 531 P C -0.589 176.495 177.300 -0.359 0.000 1.231 531 P CA -0.252 62.514 63.100 -0.557 0.000 0.790 531 P CB 1.220 32.168 31.700 -1.253 0.000 0.951 532 E N 0.640 120.674 120.200 -0.276 0.000 2.299 532 E HA 0.510 4.331 4.350 -0.882 0.000 0.265 532 E C -0.584 175.748 176.600 -0.447 0.000 0.911 532 E CA -1.007 55.189 56.400 -0.340 0.000 0.789 532 E CB 1.482 30.969 29.700 -0.356 0.000 1.246 532 E HN 0.333 nan 8.360 nan 0.000 0.427 533 L N 1.872 122.729 121.223 -0.610 0.000 2.325 533 L HA 0.518 4.329 4.340 -0.882 0.000 0.279 533 L C -0.955 175.337 176.870 -0.964 0.000 1.054 533 L CA -0.359 54.157 54.840 -0.541 0.000 0.804 533 L CB 0.386 42.246 42.059 -0.331 0.000 1.200 533 L HN 0.429 nan 8.230 nan 0.000 0.436 534 F N 0.385 120.153 119.950 -0.303 0.000 2.596 534 F HA 0.303 3.430 4.527 -2.333 0.000 0.311 534 F C -0.189 175.456 175.800 -0.260 0.000 1.116 534 F CA -0.642 57.071 58.000 -0.479 0.000 0.957 534 F CB 1.781 40.200 39.000 -0.967 0.000 1.250 534 F HN 0.351 nan 8.300 nan 0.000 0.444 535 Q N 3.859 123.652 119.800 -0.011 0.000 2.294 535 Q HA 0.488 4.299 4.340 -0.882 0.000 0.257 535 Q C -0.518 175.632 176.000 0.250 0.000 0.955 535 Q CA -0.499 55.372 55.803 0.115 0.000 0.936 535 Q CB 0.814 29.640 28.738 0.146 0.000 1.188 535 Q HN 0.673 nan 8.270 nan 0.000 0.420 536 I N 7.024 127.767 120.570 0.287 0.000 2.741 536 I HA 0.001 3.642 4.170 -0.882 0.000 0.288 536 I C -1.884 174.363 176.117 0.218 0.000 1.192 536 I CA -1.580 59.903 61.300 0.306 0.000 1.426 536 I CB 0.159 38.243 38.000 0.140 0.000 1.367 536 I HN 0.490 nan 8.210 nan 0.000 0.563 537 P HA -0.017 nan 4.420 nan 0.000 0.258 537 P C -1.980 175.383 177.300 0.106 0.000 1.172 537 P CA -0.692 62.498 63.100 0.151 0.000 0.762 537 P CB 0.059 31.828 31.700 0.116 0.000 0.764 538 P HA -0.214 nan 4.420 nan 0.000 0.217 538 P C 1.365 178.706 177.300 0.069 0.000 1.148 538 P CA 1.351 64.506 63.100 0.091 0.000 0.828 538 P CB -0.187 31.570 31.700 0.095 0.000 0.783 539 E N 0.081 120.318 120.200 0.061 0.000 2.409 539 E HA -0.119 3.701 4.350 -0.882 0.000 0.198 539 E C 1.499 178.121 176.600 0.037 0.000 1.024 539 E CA 0.950 57.377 56.400 0.045 0.000 0.861 539 E CB -0.936 28.788 29.700 0.040 0.000 0.788 539 E HN 0.323 nan 8.360 nan 0.000 0.521 540 L N 0.910 122.156 121.223 0.038 0.000 2.529 540 L HA 0.149 3.960 4.340 -0.882 0.000 0.223 540 L C 0.583 177.470 176.870 0.030 0.000 1.113 540 L CA -0.090 54.766 54.840 0.027 0.000 0.861 540 L CB 0.636 42.702 42.059 0.012 0.000 1.012 540 L HN -0.118 nan 8.230 nan 0.000 0.461 541 V N 2.469 122.404 119.914 0.036 0.000 2.284 541 V HA 0.119 3.710 4.120 -0.882 0.000 0.260 541 V C 0.084 176.208 176.094 0.050 0.000 1.084 541 V CA -0.507 61.813 62.300 0.033 0.000 0.894 541 V CB 1.058 32.897 31.823 0.027 0.000 1.119 541 V HN 0.074 nan 8.190 nan 0.000 0.484 542 L N 5.727 126.982 121.223 0.053 0.000 2.418 542 L HA 0.373 4.184 4.340 -0.882 0.000 0.274 542 L C 0.197 177.101 176.870 0.057 0.000 1.135 542 L CA 0.790 55.656 54.840 0.042 0.000 0.870 542 L CB 0.114 42.191 42.059 0.031 0.000 1.154 542 L HN 0.634 nan 8.230 nan 0.000 0.462 543 E N 3.358 123.576 120.200 0.030 0.000 2.244 543 E HA 0.597 4.418 4.350 -0.882 0.000 0.266 543 E C -1.375 175.181 176.600 -0.073 0.000 0.914 543 E CA -1.023 55.397 56.400 0.033 0.000 0.794 543 E CB 2.435 32.188 29.700 0.088 0.000 1.210 543 E HN 0.401 nan 8.360 nan 0.000 0.414 544 V N 3.527 123.367 119.914 -0.122 0.000 2.407 544 V HA 0.295 3.886 4.120 -0.882 0.000 0.291 544 V C -2.294 173.768 176.094 -0.054 0.000 1.018 544 V CA -2.006 60.172 62.300 -0.204 0.000 0.842 544 V CB 1.289 32.764 31.823 -0.580 0.000 0.996 544 V HN 0.556 nan 8.190 nan 0.000 0.426 545 P HA 0.215 nan 4.420 nan 0.000 0.268 545 P C -0.758 176.590 177.300 0.081 0.000 1.204 545 P CA -0.048 63.062 63.100 0.016 0.000 0.768 545 P CB 0.806 32.515 31.700 0.015 0.000 0.842 546 I N 4.547 125.214 120.570 0.162 0.000 2.304 546 I HA 0.319 3.960 4.170 -0.882 0.000 0.291 546 I C 1.135 177.456 176.117 0.340 0.000 1.018 546 I CA -0.378 61.086 61.300 0.273 0.000 1.260 546 I CB 0.368 38.619 38.000 0.418 0.000 1.390 546 I HN 0.429 nan 8.210 nan 0.000 0.475 547 R N 5.250 125.897 120.500 0.245 0.000 2.867 547 R HA 0.522 4.333 4.340 -0.882 0.000 0.268 547 R C -1.172 175.159 176.300 0.052 0.000 1.014 547 R CA -0.702 55.539 56.100 0.235 0.000 0.946 547 R CB 2.152 32.578 30.300 0.210 0.000 1.208 547 R HN 0.561 nan 8.270 nan 0.000 0.477 548 H N 1.696 120.648 119.070 -0.196 0.000 2.472 548 H HA 0.293 4.320 4.556 -0.882 0.000 0.338 548 H C -1.685 173.338 175.328 -0.508 0.000 1.133 548 H CA -1.971 53.801 56.048 -0.459 0.000 1.216 548 H CB 2.461 31.874 29.762 -0.580 0.000 1.497 548 H HN 0.347 nan 8.280 nan 0.000 0.500 549 P HA -0.035 nan 4.420 nan 0.000 0.223 549 P C 0.407 177.400 177.300 -0.513 0.000 1.151 549 P CA 1.100 63.538 63.100 -1.103 0.000 0.787 549 P CB 0.745 31.608 31.700 -1.395 0.000 0.788 550 K N -1.364 118.834 120.400 -0.336 0.000 2.367 550 K HA 0.172 3.962 4.320 -0.882 0.000 0.198 550 K C 0.663 177.136 176.600 -0.212 0.000 1.132 550 K CA 0.111 56.221 56.287 -0.295 0.000 0.941 550 K CB 0.111 32.343 32.500 -0.448 0.000 1.052 550 K HN 0.111 nan 8.250 nan 0.000 0.507 551 F N 2.728 122.590 119.950 -0.146 0.000 2.405 551 F HA 0.049 4.047 4.527 -0.882 0.000 0.358 551 F C 1.159 176.652 175.800 -0.511 0.000 1.151 551 F CA -0.812 56.841 58.000 -0.579 0.000 1.161 551 F CB 0.752 38.978 39.000 -1.290 0.000 1.245 551 F HN 0.000 nan 8.300 nan 0.000 0.545 552 D N 4.622 124.967 120.400 -0.092 0.000 2.178 552 D HA -0.185 3.926 4.640 -0.882 0.000 0.201 552 D C 1.994 178.325 176.300 0.051 0.000 0.980 552 D CA 1.216 55.221 54.000 0.008 0.000 0.842 552 D CB 0.045 40.896 40.800 0.085 0.000 0.948 552 D HN 0.656 nan 8.370 nan 0.000 0.472 553 W N -0.504 120.901 121.300 0.175 0.000 2.525 553 W HA -0.073 4.058 4.660 -0.882 0.000 0.259 553 W C 1.571 178.173 176.519 0.138 0.000 1.253 553 W CA -0.343 57.068 57.345 0.110 0.000 1.262 553 W CB -1.438 28.040 29.460 0.030 0.000 1.122 553 W HN -0.093 nan 8.180 nan 0.000 0.607 554 F N 3.816 123.601 119.950 -0.275 0.000 2.120 554 F HA -0.306 3.692 4.527 -0.882 0.000 0.300 554 F C 2.791 178.647 175.800 0.094 0.000 1.095 554 F CA 3.446 61.372 58.000 -0.123 0.000 1.249 554 F CB -0.283 38.560 39.000 -0.262 0.000 0.995 554 F HN -0.127 nan 8.300 nan 0.000 0.480 555 K N -0.356 120.206 120.400 0.271 0.000 2.152 555 K HA -0.225 3.566 4.320 -0.882 0.000 0.206 555 K C 1.377 178.050 176.600 0.122 0.000 1.048 555 K CA 1.950 58.354 56.287 0.195 0.000 0.933 555 K CB -0.693 31.904 32.500 0.162 0.000 0.721 555 K HN 0.197 nan 8.250 nan 0.000 0.447 556 D N 1.428 121.909 120.400 0.135 0.000 2.263 556 D HA -0.103 4.008 4.640 -0.882 0.000 0.208 556 D C 1.860 178.194 176.300 0.058 0.000 0.971 556 D CA 0.811 54.874 54.000 0.105 0.000 0.867 556 D CB -0.106 40.775 40.800 0.135 0.000 0.929 556 D HN 0.301 nan 8.370 nan 0.000 0.492 557 L N -0.221 121.008 121.223 0.009 0.000 2.362 557 L HA 0.011 3.822 4.340 -0.882 0.000 0.219 557 L C 1.487 178.361 176.870 0.007 0.000 1.134 557 L CA 0.630 55.437 54.840 -0.054 0.000 0.807 557 L CB -0.499 41.417 42.059 -0.239 0.000 0.927 557 L HN 0.114 nan 8.230 nan 0.000 0.447 558 G N 0.912 109.735 108.800 0.039 0.000 2.246 558 G HA2 -0.278 3.153 3.960 -0.882 0.000 0.273 558 G HA3 -0.278 3.153 3.960 -0.882 0.000 0.273 558 G C 0.022 174.971 174.900 0.082 0.000 1.055 558 G CA -0.131 45.017 45.100 0.080 0.000 0.851 558 G HN 0.240 nan 8.290 nan 0.000 0.500 559 L N -0.264 120.967 121.223 0.012 0.000 2.326 559 L HA 0.682 4.493 4.340 -0.882 0.000 0.278 559 L C 0.716 177.510 176.870 -0.128 0.000 1.092 559 L CA -0.462 54.336 54.840 -0.070 0.000 0.810 559 L CB 1.353 43.353 42.059 -0.099 0.000 1.153 559 L HN 0.491 nan 8.230 nan 0.000 0.439 560 K N 1.898 122.046 120.400 -0.420 0.000 2.512 560 K HA 0.544 4.335 4.320 -0.882 0.000 0.263 560 K C -1.751 174.882 176.600 0.055 0.000 0.966 560 K CA -1.019 55.146 56.287 -0.203 0.000 0.851 560 K CB 2.557 34.873 32.500 -0.307 0.000 1.395 560 K HN 0.527 nan 8.250 nan 0.000 0.440 561 W N 1.968 123.276 121.300 0.013 0.000 3.040 561 W HA 0.391 4.525 4.660 -0.876 0.000 0.344 561 W C -1.227 175.396 176.519 0.172 0.000 1.201 561 W CA -0.906 56.510 57.345 0.117 0.000 1.119 561 W CB 1.878 31.296 29.460 -0.071 0.000 1.478 561 W HN 0.713 nan 8.180 nan 0.000 0.586 562 Y N -0.233 120.030 120.300 -0.062 0.000 2.376 562 Y HA 0.609 4.634 4.550 -0.875 0.000 0.325 562 Y C 0.906 177.039 175.900 0.389 0.000 1.199 562 Y CA -0.408 57.712 58.100 0.034 0.000 1.206 562 Y CB 0.492 38.822 38.460 -0.216 0.000 1.229 562 Y HN 0.439 nan 8.280 nan 0.000 0.480 563 G N 1.135 110.193 108.800 0.430 0.000 2.551 563 G HA2 0.002 3.433 3.960 -0.882 0.000 0.216 563 G HA3 0.002 3.433 3.960 -0.882 0.000 0.216 563 G C -0.325 174.910 174.900 0.558 0.000 1.137 563 G CA 0.082 45.488 45.100 0.510 0.000 0.798 563 G HN 0.520 nan 8.290 nan 0.000 0.536 564 L N 2.583 124.095 121.223 0.481 0.000 2.277 564 L HA 0.480 4.290 4.340 -0.882 0.000 0.284 564 L C -2.311 174.676 176.870 0.195 0.000 1.028 564 L CA -2.634 52.368 54.840 0.271 0.000 0.835 564 L CB 1.727 43.887 42.059 0.167 0.000 1.215 564 L HN -0.170 nan 8.230 nan 0.000 0.425 565 P HA 0.401 nan 4.420 nan 0.000 0.287 565 P C -1.424 175.769 177.300 -0.179 0.000 1.281 565 P CA -0.419 62.515 63.100 -0.276 0.000 0.781 565 P CB 1.598 32.791 31.700 -0.845 0.000 0.903 566 A N 3.819 126.530 122.820 -0.182 0.000 2.768 566 A HA 0.366 4.157 4.320 -0.882 0.000 0.298 566 A C -0.598 176.737 177.584 -0.415 0.000 1.159 566 A CA -0.536 51.331 52.037 -0.283 0.000 0.783 566 A CB 0.529 19.391 19.000 -0.230 0.000 1.333 566 A HN 0.264 nan 8.150 nan 0.000 0.412 567 V N 2.690 122.187 119.914 -0.695 0.000 2.521 567 V HA 0.267 3.858 4.120 -0.882 0.000 0.286 567 V C 1.297 176.938 176.094 -0.755 0.000 1.034 567 V CA 1.170 63.014 62.300 -0.760 0.000 1.045 567 V CB 1.083 32.292 31.823 -1.023 0.000 0.974 567 V HN 1.088 nan 8.190 nan 0.000 0.480 568 S N 1.982 117.441 115.700 -0.402 0.000 2.603 568 S HA 0.033 3.974 4.470 -0.882 0.000 0.232 568 S C 0.869 175.397 174.600 -0.121 0.000 1.016 568 S CA 0.107 58.160 58.200 -0.245 0.000 0.976 568 S CB -0.358 62.738 63.200 -0.172 0.000 0.921 568 S HN 0.917 nan 8.310 nan 0.000 0.516 569 N N 0.366 118.991 118.700 -0.125 0.000 2.203 569 N HA 0.289 4.500 4.740 -0.882 0.000 0.207 569 N C 0.269 175.784 175.510 0.007 0.000 1.130 569 N CA -0.440 52.580 53.050 -0.050 0.000 0.861 569 N CB 0.102 38.551 38.487 -0.063 0.000 1.005 569 N HN 0.273 nan 8.380 nan 0.000 0.507 570 M N 1.034 120.655 119.600 0.034 0.000 2.513 570 M HA 0.367 4.318 4.480 -0.882 0.000 0.291 570 M C -0.684 175.725 176.300 0.182 0.000 1.190 570 M CA -0.863 54.506 55.300 0.115 0.000 0.960 570 M CB 2.074 34.767 32.600 0.154 0.000 1.517 570 M HN 0.082 nan 8.290 nan 0.000 0.499 571 L N 2.140 123.474 121.223 0.186 0.000 2.333 571 L HA 0.534 4.345 4.340 -0.882 0.000 0.280 571 L C -1.522 175.473 176.870 0.209 0.000 1.004 571 L CA -0.990 53.958 54.840 0.180 0.000 0.820 571 L CB 1.445 43.562 42.059 0.096 0.000 1.247 571 L HN 0.561 nan 8.230 nan 0.000 0.416 572 L N 4.918 126.279 121.223 0.230 0.000 2.264 572 L HA 0.439 4.250 4.340 -0.882 0.000 0.289 572 L C -0.449 176.474 176.870 0.088 0.000 1.044 572 L CA 0.326 55.209 54.840 0.071 0.000 0.807 572 L CB 1.253 43.350 42.059 0.063 0.000 1.192 572 L HN 0.702 nan 8.230 nan 0.000 0.425 573 E N 5.938 126.106 120.200 -0.054 0.000 2.129 573 E HA 0.451 4.272 4.350 -0.882 0.000 0.268 573 E C -1.431 175.112 176.600 -0.096 0.000 0.900 573 E CA -0.469 55.905 56.400 -0.043 0.000 0.755 573 E CB 0.901 30.565 29.700 -0.060 0.000 1.117 573 E HN 0.716 nan 8.360 nan 0.000 0.410 574 I N 3.219 123.741 120.570 -0.079 0.000 2.418 574 I HA 0.310 3.951 4.170 -0.882 0.000 0.287 574 I C 0.838 176.719 176.117 -0.392 0.000 1.008 574 I CA -0.579 60.544 61.300 -0.296 0.000 1.104 574 I CB 2.010 39.806 38.000 -0.339 0.000 1.264 574 I HN 0.849 nan 8.210 nan 0.000 0.438 575 G N 4.275 112.805 108.800 -0.450 0.000 2.341 575 G HA2 -0.138 3.293 3.960 -0.882 0.000 0.292 575 G HA3 -0.138 3.293 3.960 -0.882 0.000 0.292 575 G C 1.044 175.970 174.900 0.044 0.000 1.021 575 G CA 0.803 45.817 45.100 -0.143 0.000 0.905 575 G HN 1.543 nan 8.290 nan 0.000 0.508 576 G N -2.015 106.774 108.800 -0.018 0.000 2.225 576 G HA2 -0.255 3.176 3.960 -0.882 0.000 0.254 576 G HA3 -0.255 3.176 3.960 -0.882 0.000 0.254 576 G C 0.534 175.392 174.900 -0.069 0.000 0.988 576 G CA 0.545 45.646 45.100 0.002 0.000 0.625 576 G HN 1.315 nan 8.290 nan 0.000 0.527 577 L N 0.927 122.050 121.223 -0.167 0.000 2.371 577 L HA 0.537 4.348 4.340 -0.882 0.000 0.272 577 L C 0.351 176.982 176.870 -0.399 0.000 1.124 577 L CA -0.328 54.296 54.840 -0.360 0.000 0.816 577 L CB 0.940 42.663 42.059 -0.559 0.000 1.129 577 L HN 0.182 nan 8.230 nan 0.000 0.448 578 E N 2.961 122.865 120.200 -0.494 0.000 2.165 578 E HA 0.359 4.180 4.350 -0.882 0.000 0.266 578 E C -1.464 174.856 176.600 -0.467 0.000 0.889 578 E CA -0.379 55.826 56.400 -0.326 0.000 0.756 578 E CB 1.649 31.251 29.700 -0.164 0.000 1.131 578 E HN 0.294 nan 8.360 nan 0.000 0.411 579 F N 1.843 121.772 119.950 -0.034 0.000 2.311 579 F HA 0.099 4.096 4.527 -0.885 0.000 0.371 579 F C 1.376 177.215 175.800 0.065 0.000 1.083 579 F CA -0.492 57.509 58.000 0.001 0.000 1.113 579 F CB 1.202 40.186 39.000 -0.027 0.000 1.349 579 F HN 0.409 nan 8.300 nan 0.000 0.470 580 S N 1.047 116.865 115.700 0.196 0.000 2.561 580 S HA 0.332 4.273 4.470 -0.882 0.000 0.225 580 S C 0.727 175.453 174.600 0.210 0.000 0.977 580 S CA 0.191 58.491 58.200 0.168 0.000 0.926 580 S CB 0.150 63.423 63.200 0.121 0.000 0.769 580 S HN 0.471 nan 8.310 nan 0.000 0.533 581 A N 0.983 123.979 122.820 0.293 0.000 2.410 581 A HA 0.589 4.380 4.320 -0.882 0.000 0.289 581 A C -0.125 177.704 177.584 0.409 0.000 1.200 581 A CA -0.662 51.577 52.037 0.336 0.000 0.751 581 A CB 0.276 19.488 19.000 0.354 0.000 1.161 581 A HN 0.975 nan 8.150 nan 0.000 0.459 582 C N 0.646 120.135 119.300 0.315 0.000 3.181 582 C HA 0.454 4.385 4.460 -0.882 0.000 0.216 582 C C -2.672 172.465 174.990 0.247 0.000 1.834 582 C CA -1.756 57.423 59.018 0.268 0.000 1.208 582 C CB -0.365 27.564 27.740 0.314 0.000 2.103 582 C HN 0.565 nan 8.230 nan 0.000 0.579 583 P HA 0.241 nan 4.420 nan 0.000 0.264 583 P C -0.580 176.750 177.300 0.049 0.000 1.183 583 P CA 1.152 64.220 63.100 -0.053 0.000 0.763 583 P CB 0.327 31.968 31.700 -0.098 0.000 0.807 584 F N -0.080 119.799 119.950 -0.119 0.000 2.599 584 F HA 0.777 4.776 4.527 -0.880 0.000 0.311 584 F C -0.703 175.000 175.800 -0.162 0.000 1.076 584 F CA -1.187 56.749 58.000 -0.107 0.000 0.937 584 F CB 1.651 40.455 39.000 -0.327 0.000 1.282 584 F HN 0.406 nan 8.300 nan 0.000 0.460 585 S N 0.324 116.106 115.700 0.136 0.000 2.556 585 S HA 0.952 4.893 4.470 -0.882 0.000 0.271 585 S C -0.768 173.784 174.600 -0.081 0.000 1.135 585 S CA -0.175 58.035 58.200 0.016 0.000 0.858 585 S CB 1.495 64.786 63.200 0.151 0.000 1.114 585 S HN 1.506 nan 8.310 nan 0.000 0.468 586 G N -0.016 108.695 108.800 -0.149 0.000 3.366 586 G HA2 0.742 4.172 3.960 -0.882 0.000 0.179 586 G HA3 0.742 4.172 3.960 -0.882 0.000 0.179 586 G C -1.574 173.324 174.900 -0.003 0.000 1.143 586 G CA -0.303 44.645 45.100 -0.254 0.000 0.810 586 G HN 1.161 nan 8.290 nan 0.000 0.697 587 W N -1.469 119.834 121.300 0.005 0.000 3.083 587 W HA 0.804 4.934 4.660 -0.883 0.000 0.333 587 W C -1.492 175.031 176.519 0.008 0.000 1.217 587 W CA -2.195 55.166 57.345 0.026 0.000 1.170 587 W CB 0.476 29.994 29.460 0.096 0.000 1.437 587 W HN 0.459 nan 8.180 nan 0.000 0.557 588 Y N 2.510 122.997 120.300 0.312 0.000 2.336 588 Y HA 0.258 4.279 4.550 -0.882 0.000 0.331 588 Y C 0.975 176.935 175.900 0.100 0.000 1.211 588 Y CA -0.631 57.528 58.100 0.098 0.000 1.346 588 Y CB 1.243 39.656 38.460 -0.078 0.000 1.271 588 Y HN 0.413 nan 8.280 nan 0.000 0.538 589 M N 2.471 122.223 119.600 0.253 0.000 2.233 589 M HA 0.284 4.235 4.480 -0.882 0.000 0.355 589 M C 1.152 177.448 176.300 -0.006 0.000 1.191 589 M CA 0.073 55.450 55.300 0.129 0.000 1.101 589 M CB 1.182 33.838 32.600 0.093 0.000 1.592 589 M HN 0.907 nan 8.290 nan 0.000 0.461 590 G N 1.466 110.223 108.800 -0.072 0.000 2.505 590 G HA2 -0.301 3.130 3.960 -0.882 0.000 0.220 590 G HA3 -0.301 3.130 3.960 -0.882 0.000 0.220 590 G C 1.175 175.921 174.900 -0.258 0.000 1.145 590 G CA 1.736 46.709 45.100 -0.212 0.000 0.761 590 G HN 0.887 nan 8.290 nan 0.000 0.571 591 T N -0.719 113.728 114.554 -0.178 0.000 2.881 591 T HA -0.056 3.765 4.350 -0.882 0.000 0.270 591 T C 1.942 176.483 174.700 -0.266 0.000 1.068 591 T CA 1.638 63.593 62.100 -0.242 0.000 1.131 591 T CB -0.323 68.369 68.868 -0.293 0.000 0.871 591 T HN 0.533 nan 8.240 nan 0.000 0.479 592 E N 1.015 121.080 120.200 -0.226 0.000 2.097 592 E HA -0.092 3.729 4.350 -0.882 0.000 0.196 592 E C 2.104 178.430 176.600 -0.457 0.000 1.000 592 E CA 1.595 57.867 56.400 -0.212 0.000 0.804 592 E CB -0.376 29.335 29.700 0.019 0.000 0.740 592 E HN 0.610 nan 8.360 nan 0.000 0.454 593 I N 0.175 120.293 120.570 -0.754 0.000 2.270 593 I HA -0.069 3.572 4.170 -0.882 0.000 0.239 593 I C 2.608 178.145 176.117 -0.967 0.000 1.080 593 I CA 1.031 61.605 61.300 -1.211 0.000 1.383 593 I CB -0.515 36.606 38.000 -1.464 0.000 1.097 593 I HN 0.106 nan 8.210 nan 0.000 0.420 594 G N 0.402 108.845 108.800 -0.595 0.000 2.422 594 G HA2 -0.093 3.338 3.960 -0.882 0.000 0.218 594 G HA3 -0.093 3.338 3.960 -0.882 0.000 0.218 594 G C 1.597 176.425 174.900 -0.120 0.000 1.140 594 G CA 0.820 45.767 45.100 -0.254 0.000 0.775 594 G HN 0.220 nan 8.290 nan 0.000 0.545 595 V N 0.183 119.981 119.914 -0.193 0.000 2.403 595 V HA 0.077 3.667 4.120 -0.882 0.000 0.239 595 V C 2.777 178.801 176.094 -0.117 0.000 1.041 595 V CA 0.919 63.140 62.300 -0.132 0.000 1.051 595 V CB -0.228 31.491 31.823 -0.174 0.000 0.704 595 V HN 0.113 nan 8.190 nan 0.000 0.472 596 R N 0.597 120.994 120.500 -0.173 0.000 2.052 596 R HA -0.011 3.800 4.340 -0.882 0.000 0.226 596 R C 1.963 178.207 176.300 -0.094 0.000 1.145 596 R CA 1.413 57.437 56.100 -0.127 0.000 0.952 596 R CB -1.139 29.079 30.300 -0.137 0.000 0.847 596 R HN 0.455 nan 8.270 nan 0.000 0.431 597 D N 0.154 120.409 120.400 -0.241 0.000 2.144 597 D HA -0.150 3.961 4.640 -0.882 0.000 0.199 597 D C 1.925 178.263 176.300 0.063 0.000 0.984 597 D CA 1.247 55.111 54.000 -0.227 0.000 0.834 597 D CB -0.116 40.124 40.800 -0.933 0.000 0.955 597 D HN 0.378 nan 8.370 nan 0.000 0.465 598 Y N -0.770 119.450 120.300 -0.134 0.000 2.476 598 Y HA 0.009 4.030 4.550 -0.882 0.000 0.283 598 Y C 2.195 178.139 175.900 0.073 0.000 1.109 598 Y CA 0.053 58.152 58.100 -0.001 0.000 1.246 598 Y CB 0.554 38.987 38.460 -0.045 0.000 1.068 598 Y HN 0.020 nan 8.280 nan 0.000 0.552 599 C N -1.082 118.326 119.300 0.180 0.000 3.364 599 C HA 0.156 4.087 4.460 -0.882 0.000 0.340 599 C C 0.120 175.152 174.990 0.071 0.000 1.336 599 C CA -0.616 58.471 59.018 0.115 0.000 1.778 599 C CB -0.453 27.333 27.740 0.076 0.000 2.398 599 C HN 0.223 nan 8.230 nan 0.000 0.667 600 D N 2.470 122.904 120.400 0.056 0.000 2.533 600 D HA -0.018 4.093 4.640 -0.882 0.000 0.236 600 D C 1.032 177.367 176.300 0.058 0.000 1.137 600 D CA 0.524 54.547 54.000 0.038 0.000 0.867 600 D CB 0.421 41.242 40.800 0.034 0.000 1.170 600 D HN 0.260 nan 8.370 nan 0.000 0.474 601 N N 0.723 119.446 118.700 0.039 0.000 2.192 601 N HA -0.168 4.043 4.740 -0.882 0.000 0.188 601 N C 1.269 176.805 175.510 0.043 0.000 1.013 601 N CA 1.008 54.084 53.050 0.044 0.000 0.863 601 N CB -0.089 38.417 38.487 0.032 0.000 0.990 601 N HN 0.404 nan 8.380 nan 0.000 0.430 602 S N -0.279 115.444 115.700 0.039 0.000 2.660 602 S HA 0.265 4.206 4.470 -0.882 0.000 0.227 602 S C 0.955 175.580 174.600 0.042 0.000 0.948 602 S CA -0.471 57.750 58.200 0.034 0.000 0.948 602 S CB 0.626 63.845 63.200 0.031 0.000 0.779 602 S HN 0.014 nan 8.310 nan 0.000 0.487 603 R N 0.177 120.718 120.500 0.068 0.000 2.769 603 R HA 0.386 4.197 4.340 -0.882 0.000 0.117 603 R C 0.643 176.989 176.300 0.076 0.000 1.152 603 R CA -0.504 55.658 56.100 0.104 0.000 0.887 603 R CB -1.030 29.389 30.300 0.199 0.000 1.099 603 R HN 0.301 nan 8.270 nan 0.000 0.398 604 Y N 1.784 122.196 120.300 0.187 0.000 2.509 604 Y HA -0.027 3.993 4.550 -0.883 0.000 0.293 604 Y C 0.742 176.708 175.900 0.111 0.000 1.133 604 Y CA 1.173 59.379 58.100 0.176 0.000 1.283 604 Y CB -0.245 38.387 38.460 0.286 0.000 1.001 604 Y HN 0.553 nan 8.280 nan 0.000 0.555 605 N N 1.050 119.883 118.700 0.222 0.000 2.688 605 N HA -0.226 3.985 4.740 -0.882 0.000 0.258 605 N C 0.410 175.998 175.510 0.130 0.000 1.016 605 N CA 0.416 53.550 53.050 0.140 0.000 0.747 605 N CB -1.032 37.509 38.487 0.090 0.000 0.895 605 N HN 0.647 nan 8.380 nan 0.000 0.543 606 I N -2.725 117.929 120.570 0.140 0.000 3.883 606 I HA 0.091 3.732 4.170 -0.882 0.000 0.326 606 I C 1.743 177.924 176.117 0.106 0.000 1.283 606 I CA -0.420 60.936 61.300 0.094 0.000 1.161 606 I CB 0.000 38.015 38.000 0.024 0.000 1.012 606 I HN 0.178 nan 8.210 nan 0.000 0.421 607 L N 1.158 122.468 121.223 0.144 0.000 2.012 607 L HA -0.170 3.641 4.340 -0.882 0.000 0.210 607 L C 2.677 179.711 176.870 0.274 0.000 1.073 607 L CA 1.767 56.726 54.840 0.199 0.000 0.748 607 L CB -0.487 41.672 42.059 0.166 0.000 0.891 607 L HN 0.355 nan 8.230 nan 0.000 0.431 608 E N -0.103 120.244 120.200 0.245 0.000 2.070 608 E HA -0.279 3.542 4.350 -0.882 0.000 0.197 608 E C 2.043 178.658 176.600 0.024 0.000 1.004 608 E CA 1.734 58.225 56.400 0.153 0.000 0.805 608 E CB -0.083 29.672 29.700 0.090 0.000 0.744 608 E HN 0.575 nan 8.360 nan 0.000 0.451 609 E N 0.164 120.372 120.200 0.014 0.000 2.077 609 E HA -0.159 3.662 4.350 -0.882 0.000 0.193 609 E C 2.232 178.783 176.600 -0.082 0.000 0.989 609 E CA 1.215 57.584 56.400 -0.052 0.000 0.800 609 E CB 0.011 29.683 29.700 -0.046 0.000 0.746 609 E HN 0.058 nan 8.360 nan 0.000 0.452 610 V N 1.450 121.365 119.914 0.002 0.000 2.307 610 V HA -0.267 3.324 4.120 -0.882 0.000 0.245 610 V C 2.364 178.466 176.094 0.014 0.000 1.045 610 V CA 1.812 64.147 62.300 0.059 0.000 1.024 610 V CB -0.823 31.124 31.823 0.208 0.000 0.651 610 V HN 0.334 nan 8.190 nan 0.000 0.449 611 A N -0.279 122.590 122.820 0.083 0.000 1.917 611 A HA -0.285 3.506 4.320 -0.882 0.000 0.219 611 A C 2.304 179.804 177.584 -0.140 0.000 1.182 611 A CA 2.205 54.282 52.037 0.066 0.000 0.633 611 A CB -0.496 18.630 19.000 0.210 0.000 0.819 611 A HN 0.550 nan 8.150 nan 0.000 0.448 612 K N -0.584 119.692 120.400 -0.206 0.000 2.057 612 K HA -0.108 3.683 4.320 -0.882 0.000 0.207 612 K C 1.948 178.325 176.600 -0.371 0.000 1.049 612 K CA 1.299 57.423 56.287 -0.271 0.000 0.931 612 K CB -0.105 32.253 32.500 -0.236 0.000 0.714 612 K HN 0.238 nan 8.250 nan 0.000 0.440 613 K N 0.377 120.464 120.400 -0.521 0.000 2.217 613 K HA -0.001 3.790 4.320 -0.882 0.000 0.202 613 K C 1.792 177.769 176.600 -1.040 0.000 1.051 613 K CA 0.993 56.690 56.287 -0.983 0.000 0.952 613 K CB 0.043 31.621 32.500 -1.536 0.000 0.736 613 K HN 0.234 nan 8.250 nan 0.000 0.453 614 M N 0.306 119.552 119.600 -0.590 0.000 2.618 614 M HA -0.057 3.894 4.480 -0.882 0.000 0.240 614 M C -0.278 175.883 176.300 -0.230 0.000 1.123 614 M CA 0.269 55.366 55.300 -0.339 0.000 1.060 614 M CB -0.103 32.429 32.600 -0.114 0.000 1.535 614 M HN -0.005 nan 8.290 nan 0.000 0.507 615 D N 1.838 122.084 120.400 -0.256 0.000 2.689 615 D HA -0.162 3.949 4.640 -0.882 0.000 0.237 615 D C -0.929 175.301 176.300 -0.116 0.000 1.148 615 D CA 0.542 54.432 54.000 -0.183 0.000 0.656 615 D CB -0.896 39.808 40.800 -0.160 0.000 1.050 615 D HN 0.300 nan 8.370 nan 0.000 0.426 616 L N -0.005 121.154 121.223 -0.106 0.000 2.399 616 L HA 0.325 4.136 4.340 -0.882 0.000 0.266 616 L C 0.977 177.776 176.870 -0.119 0.000 1.114 616 L CA -0.805 54.007 54.840 -0.046 0.000 0.804 616 L CB 0.656 42.753 42.059 0.063 0.000 1.146 616 L HN -0.027 nan 8.230 nan 0.000 0.451 617 D N 2.111 122.474 120.400 -0.062 0.000 2.348 617 D HA 0.111 4.221 4.640 -0.882 0.000 0.259 617 D C 0.496 176.671 176.300 -0.209 0.000 1.296 617 D CA 0.332 54.272 54.000 -0.100 0.000 0.931 617 D CB 0.667 41.456 40.800 -0.019 0.000 1.067 617 D HN 0.351 nan 8.370 nan 0.000 0.503 618 M N 2.606 121.929 119.600 -0.461 0.000 2.505 618 M HA 0.133 4.084 4.480 -0.882 0.000 0.230 618 M C 1.744 177.822 176.300 -0.370 0.000 1.153 618 M CA -0.069 54.681 55.300 -0.916 0.000 0.997 618 M CB 0.383 32.288 32.600 -1.159 0.000 1.606 618 M HN 0.239 nan 8.290 nan 0.000 0.481 619 R N 1.253 121.660 120.500 -0.155 0.000 2.066 619 R HA -0.014 3.797 4.340 -0.882 0.000 0.232 619 R C 0.059 176.390 176.300 0.052 0.000 1.131 619 R CA 1.085 57.157 56.100 -0.046 0.000 0.955 619 R CB 0.189 30.470 30.300 -0.032 0.000 0.851 619 R HN 0.301 nan 8.270 nan 0.000 0.432 620 K N -0.699 119.772 120.400 0.119 0.000 2.371 620 K HA 0.174 3.965 4.320 -0.882 0.000 0.251 620 K C 0.612 177.366 176.600 0.257 0.000 0.934 620 K CA -0.235 56.143 56.287 0.152 0.000 0.798 620 K CB 1.972 34.530 32.500 0.097 0.000 1.204 620 K HN -0.066 nan 8.250 nan 0.000 0.427 621 T N -2.429 112.243 114.554 0.196 0.000 2.881 621 T HA -0.193 3.628 4.350 -0.882 0.000 0.270 621 T C 1.744 176.481 174.700 0.061 0.000 1.068 621 T CA 1.646 63.821 62.100 0.125 0.000 1.131 621 T CB -0.343 68.549 68.868 0.040 0.000 0.871 621 T HN 0.562 nan 8.240 nan 0.000 0.479 622 S N 1.906 117.652 115.700 0.077 0.000 2.555 622 S HA -0.017 3.924 4.470 -0.882 0.000 0.230 622 S C 2.050 176.692 174.600 0.070 0.000 0.978 622 S CA 0.619 58.850 58.200 0.051 0.000 0.934 622 S CB -0.769 62.457 63.200 0.044 0.000 0.766 622 S HN 0.743 nan 8.310 nan 0.000 0.533 623 S N 1.872 117.648 115.700 0.127 0.000 2.607 623 S HA 0.179 4.120 4.470 -0.882 0.000 0.224 623 S C 0.973 175.650 174.600 0.127 0.000 0.969 623 S CA 0.152 58.438 58.200 0.142 0.000 0.927 623 S CB -1.100 62.222 63.200 0.203 0.000 0.772 623 S HN 0.653 nan 8.310 nan 0.000 0.533 624 L N 0.663 121.920 121.223 0.057 0.000 3.781 624 L HA -0.198 3.613 4.340 -0.882 0.000 0.426 624 L C 1.737 178.602 176.870 -0.007 0.000 1.197 624 L CA 0.757 55.576 54.840 -0.034 0.000 0.907 624 L CB -2.593 39.459 42.059 -0.012 0.000 1.812 624 L HN 0.734 nan 8.230 nan 0.000 0.956 625 W N 0.146 121.460 121.300 0.023 0.000 2.358 625 W HA -0.167 3.964 4.660 -0.882 0.000 0.303 625 W C 1.794 178.334 176.519 0.034 0.000 1.208 625 W CA 1.358 58.718 57.345 0.025 0.000 1.274 625 W CB -0.738 28.728 29.460 0.011 0.000 1.138 625 W HN 0.259 nan 8.180 nan 0.000 0.515 626 K N 1.051 120.947 120.400 -0.839 0.000 2.032 626 K HA -0.195 3.596 4.320 -0.882 0.000 0.209 626 K C 1.538 178.002 176.600 -0.227 0.000 1.048 626 K CA 2.553 58.432 56.287 -0.680 0.000 0.927 626 K CB -0.370 31.599 32.500 -0.885 0.000 0.712 626 K HN 0.079 nan 8.250 nan 0.000 0.441 627 D N 0.250 120.539 120.400 -0.185 0.000 2.144 627 D HA -0.131 3.980 4.640 -0.882 0.000 0.200 627 D C 1.978 178.286 176.300 0.014 0.000 0.978 627 D CA 0.936 54.892 54.000 -0.073 0.000 0.833 627 D CB 0.050 40.811 40.800 -0.064 0.000 0.961 627 D HN 0.207 nan 8.370 nan 0.000 0.470 628 Q N 0.232 120.066 119.800 0.056 0.000 2.016 628 Q HA -0.087 3.724 4.340 -0.882 0.000 0.200 628 Q C 2.354 178.455 176.000 0.168 0.000 0.978 628 Q CA 1.318 57.194 55.803 0.123 0.000 0.833 628 Q CB -0.205 28.625 28.738 0.154 0.000 0.895 628 Q HN 0.301 nan 8.270 nan 0.000 0.427 629 A N 0.955 123.890 122.820 0.193 0.000 1.908 629 A HA -0.206 3.585 4.320 -0.882 0.000 0.218 629 A C 2.059 179.766 177.584 0.206 0.000 1.181 629 A CA 1.300 53.481 52.037 0.239 0.000 0.627 629 A CB -0.722 18.440 19.000 0.269 0.000 0.818 629 A HN 0.368 nan 8.150 nan 0.000 0.445 630 L N -0.042 121.256 121.223 0.124 0.000 2.042 630 L HA -0.147 3.664 4.340 -0.882 0.000 0.210 630 L C 2.387 179.320 176.870 0.105 0.000 1.076 630 L CA 2.064 56.959 54.840 0.092 0.000 0.749 630 L CB -0.494 41.574 42.059 0.015 0.000 0.893 630 L HN 0.166 nan 8.230 nan 0.000 0.432 631 V N -0.245 119.734 119.914 0.109 0.000 2.358 631 V HA -0.215 3.376 4.120 -0.882 0.000 0.246 631 V C 2.626 178.810 176.094 0.150 0.000 1.047 631 V CA 1.778 64.145 62.300 0.112 0.000 1.035 631 V CB -0.722 31.165 31.823 0.108 0.000 0.658 631 V HN 0.459 nan 8.190 nan 0.000 0.452 632 E N 0.057 120.388 120.200 0.220 0.000 2.110 632 E HA -0.161 3.660 4.350 -0.882 0.000 0.193 632 E C 2.160 178.913 176.600 0.255 0.000 0.988 632 E CA 1.286 57.871 56.400 0.308 0.000 0.804 632 E CB -0.339 29.599 29.700 0.398 0.000 0.745 632 E HN 0.577 nan 8.360 nan 0.000 0.458 633 I N 1.703 122.444 120.570 0.284 0.000 2.208 633 I HA -0.274 3.367 4.170 -0.882 0.000 0.245 633 I C 2.111 178.326 176.117 0.163 0.000 1.097 633 I CA 0.991 62.483 61.300 0.321 0.000 1.363 633 I CB -0.296 37.929 38.000 0.376 0.000 1.051 633 I HN 0.079 nan 8.210 nan 0.000 0.413 634 N N 0.682 119.446 118.700 0.106 0.000 2.331 634 N HA -0.043 4.168 4.740 -0.882 0.000 0.180 634 N C 1.995 177.509 175.510 0.006 0.000 1.019 634 N CA 1.094 54.164 53.050 0.033 0.000 0.881 634 N CB 0.085 38.582 38.487 0.015 0.000 0.972 634 N HN 0.354 nan 8.380 nan 0.000 0.435 635 I N 1.464 122.033 120.570 -0.001 0.000 2.226 635 I HA -0.249 3.392 4.170 -0.882 0.000 0.245 635 I C 2.468 178.476 176.117 -0.181 0.000 1.100 635 I CA 0.860 62.102 61.300 -0.097 0.000 1.374 635 I CB -0.226 37.675 38.000 -0.165 0.000 1.057 635 I HN 0.058 nan 8.210 nan 0.000 0.413 636 A N 0.312 122.992 122.820 -0.234 0.000 1.877 636 A HA -0.165 3.626 4.320 -0.882 0.000 0.216 636 A C 2.430 179.998 177.584 -0.027 0.000 1.186 636 A CA 1.788 53.653 52.037 -0.286 0.000 0.620 636 A CB -1.017 17.553 19.000 -0.716 0.000 0.822 636 A HN 0.229 nan 8.150 nan 0.000 0.443 637 V N 0.123 120.050 119.914 0.022 0.000 2.252 637 V HA -0.312 3.279 4.120 -0.882 0.000 0.249 637 V C 2.616 178.740 176.094 0.050 0.000 1.056 637 V CA 2.254 64.587 62.300 0.054 0.000 1.022 637 V CB -0.830 30.929 31.823 -0.106 0.000 0.641 637 V HN 0.584 nan 8.190 nan 0.000 0.445 638 L N -1.491 119.725 121.223 -0.011 0.000 2.046 638 L HA -0.222 3.589 4.340 -0.882 0.000 0.208 638 L C 2.489 179.408 176.870 0.083 0.000 1.077 638 L CA 2.105 56.950 54.840 0.008 0.000 0.747 638 L CB -0.744 41.314 42.059 -0.002 0.000 0.896 638 L HN 0.431 nan 8.230 nan 0.000 0.432 639 Y N 0.542 120.805 120.300 -0.061 0.000 2.165 639 Y HA -0.281 3.740 4.550 -0.881 0.000 0.286 639 Y C 2.739 178.633 175.900 -0.010 0.000 1.155 639 Y CA 1.804 59.856 58.100 -0.079 0.000 1.164 639 Y CB -0.250 38.092 38.460 -0.196 0.000 0.978 639 Y HN 0.077 nan 8.280 nan 0.000 0.513 640 S N 0.036 115.728 115.700 -0.012 0.000 2.368 640 S HA -0.147 3.794 4.470 -0.882 0.000 0.224 640 S C 1.767 176.340 174.600 -0.045 0.000 1.029 640 S CA 1.388 59.552 58.200 -0.061 0.000 0.988 640 S CB -0.709 62.558 63.200 0.112 0.000 0.838 640 S HN 0.428 nan 8.310 nan 0.000 0.462 641 F N 2.047 121.941 119.950 -0.093 0.000 2.102 641 F HA -0.096 3.902 4.527 -0.883 0.000 0.298 641 F C 2.692 178.433 175.800 -0.099 0.000 1.105 641 F CA 1.163 59.127 58.000 -0.060 0.000 1.239 641 F CB -0.681 38.310 39.000 -0.015 0.000 0.991 641 F HN 0.196 nan 8.300 nan 0.000 0.474 642 Q N -0.636 119.200 119.800 0.059 0.000 2.084 642 Q HA -0.170 3.641 4.340 -0.882 0.000 0.202 642 Q C 2.307 178.222 176.000 -0.141 0.000 0.978 642 Q CA 1.886 57.663 55.803 -0.043 0.000 0.844 642 Q CB -0.395 28.315 28.738 -0.048 0.000 0.898 642 Q HN 0.264 nan 8.270 nan 0.000 0.426 643 S N 0.831 116.363 115.700 -0.280 0.000 2.423 643 S HA -0.089 3.851 4.470 -0.882 0.000 0.231 643 S C 0.795 175.275 174.600 -0.199 0.000 1.014 643 S CA 0.986 58.993 58.200 -0.321 0.000 0.965 643 S CB 0.030 62.882 63.200 -0.579 0.000 0.785 643 S HN 0.303 nan 8.310 nan 0.000 0.495 644 D N 0.357 120.651 120.400 -0.176 0.000 2.340 644 D HA 0.179 4.290 4.640 -0.882 0.000 0.217 644 D C 0.223 176.454 176.300 -0.114 0.000 1.081 644 D CA 0.117 54.030 54.000 -0.145 0.000 0.842 644 D CB 0.060 40.751 40.800 -0.180 0.000 0.934 644 D HN 0.025 nan 8.370 nan 0.000 0.511 645 K N -0.063 120.280 120.400 -0.094 0.000 3.150 645 K HA -0.141 3.650 4.320 -0.882 0.000 0.267 645 K C -1.229 175.341 176.600 -0.049 0.000 1.028 645 K CA 0.144 56.392 56.287 -0.066 0.000 0.753 645 K CB -1.573 30.889 32.500 -0.064 0.000 1.288 645 K HN -0.019 nan 8.250 nan 0.000 0.473 646 V N 1.578 121.477 119.914 -0.024 0.000 2.370 646 V HA 0.260 3.851 4.120 -0.882 0.000 0.283 646 V C 0.632 176.815 176.094 0.149 0.000 1.023 646 V CA -0.658 61.663 62.300 0.035 0.000 0.857 646 V CB 1.793 33.566 31.823 -0.084 0.000 0.985 646 V HN 0.350 nan 8.190 nan 0.000 0.443 647 T N 6.636 121.232 114.554 0.071 0.000 2.905 647 T HA 0.307 4.128 4.350 -0.882 0.000 0.299 647 T C -0.237 174.534 174.700 0.119 0.000 1.024 647 T CA 1.022 63.095 62.100 -0.045 0.000 1.151 647 T CB -0.034 68.668 68.868 -0.275 0.000 0.987 647 T HN 0.568 nan 8.240 nan 0.000 0.535 648 I N 2.660 123.250 120.570 0.034 0.000 2.918 648 I HA 0.641 4.282 4.170 -0.882 0.000 0.301 648 I C -1.384 174.769 176.117 0.059 0.000 1.312 648 I CA -0.999 60.359 61.300 0.095 0.000 1.007 648 I CB 1.992 39.984 38.000 -0.014 0.000 1.281 648 I HN 0.424 nan 8.210 nan 0.000 0.440 649 V N 5.022 125.034 119.914 0.163 0.000 2.680 649 V HA 0.492 4.083 4.120 -0.882 0.000 0.309 649 V C -1.064 175.085 176.094 0.091 0.000 1.052 649 V CA -0.273 62.114 62.300 0.145 0.000 0.908 649 V CB 2.188 34.180 31.823 0.283 0.000 1.001 649 V HN 0.884 nan 8.190 nan 0.000 0.431 650 D N 3.592 124.024 120.400 0.053 0.000 2.354 650 D HA 0.204 4.315 4.640 -0.882 0.000 0.247 650 D C 1.204 177.501 176.300 -0.006 0.000 1.138 650 D CA 0.076 54.088 54.000 0.020 0.000 0.958 650 D CB 0.480 41.264 40.800 -0.028 0.000 1.144 650 D HN 0.721 nan 8.370 nan 0.000 0.458 651 H N -0.355 118.645 119.070 -0.116 0.000 2.491 651 H HA -0.110 3.917 4.556 -0.882 0.000 0.290 651 H C 0.971 176.193 175.328 -0.177 0.000 1.050 651 H CA 1.163 57.108 56.048 -0.171 0.000 1.309 651 H CB -0.537 29.073 29.762 -0.253 0.000 1.392 651 H HN 0.509 nan 8.280 nan 0.000 0.554 652 H N 0.735 119.613 119.070 -0.319 0.000 2.326 652 H HA -0.064 3.963 4.556 -0.882 0.000 0.301 652 H C 2.421 177.734 175.328 -0.026 0.000 1.081 652 H CA 1.380 57.339 56.048 -0.148 0.000 1.334 652 H CB -0.187 29.459 29.762 -0.193 0.000 1.385 652 H HN 0.365 nan 8.280 nan 0.000 0.504 653 S N 0.426 116.181 115.700 0.092 0.000 2.368 653 S HA -0.109 3.832 4.470 -0.882 0.000 0.225 653 S C 2.408 177.080 174.600 0.120 0.000 1.030 653 S CA 1.106 59.363 58.200 0.096 0.000 0.999 653 S CB -0.276 62.971 63.200 0.077 0.000 0.844 653 S HN 0.483 nan 8.310 nan 0.000 0.459 654 A N 0.756 123.648 122.820 0.121 0.000 1.898 654 A HA -0.070 3.721 4.320 -0.882 0.000 0.216 654 A C 2.431 180.117 177.584 0.170 0.000 1.181 654 A CA 2.299 54.428 52.037 0.153 0.000 0.620 654 A CB -1.494 17.588 19.000 0.136 0.000 0.819 654 A HN 0.761 nan 8.150 nan 0.000 0.442 655 T N -2.365 112.273 114.554 0.140 0.000 2.857 655 T HA -0.107 3.714 4.350 -0.882 0.000 0.266 655 T C 1.754 176.586 174.700 0.221 0.000 1.048 655 T CA 1.298 63.503 62.100 0.176 0.000 1.139 655 T CB -0.340 68.600 68.868 0.119 0.000 0.874 655 T HN 0.564 nan 8.240 nan 0.000 0.455 656 E N 1.141 121.445 120.200 0.172 0.000 2.085 656 E HA -0.156 3.665 4.350 -0.882 0.000 0.194 656 E C 2.330 179.022 176.600 0.154 0.000 0.994 656 E CA 1.392 57.883 56.400 0.151 0.000 0.801 656 E CB -0.228 29.543 29.700 0.118 0.000 0.743 656 E HN 0.537 nan 8.360 nan 0.000 0.453 657 S N 0.059 115.860 115.700 0.169 0.000 2.383 657 S HA -0.131 3.810 4.470 -0.882 0.000 0.227 657 S C 1.470 176.193 174.600 0.205 0.000 1.026 657 S CA 0.943 59.243 58.200 0.166 0.000 0.981 657 S CB -0.377 62.925 63.200 0.170 0.000 0.818 657 S HN 0.368 nan 8.310 nan 0.000 0.472 658 F N 2.334 122.353 119.950 0.115 0.000 2.186 658 F HA -0.065 3.933 4.527 -0.882 0.000 0.299 658 F C 1.792 177.689 175.800 0.162 0.000 1.090 658 F CA 0.929 59.015 58.000 0.143 0.000 1.307 658 F CB -0.213 38.852 39.000 0.110 0.000 1.019 658 F HN 0.088 nan 8.300 nan 0.000 0.489 659 I N 0.732 121.379 120.570 0.128 0.000 2.226 659 I HA -0.297 3.344 4.170 -0.882 0.000 0.245 659 I C 2.440 178.535 176.117 -0.036 0.000 1.100 659 I CA 1.467 62.784 61.300 0.028 0.000 1.374 659 I CB -1.366 36.704 38.000 0.116 0.000 1.057 659 I HN 0.217 nan 8.210 nan 0.000 0.413 660 K N 0.009 120.420 120.400 0.020 0.000 2.057 660 K HA -0.264 3.526 4.320 -0.882 0.000 0.207 660 K C 2.329 178.930 176.600 0.000 0.000 1.049 660 K CA 1.618 57.917 56.287 0.019 0.000 0.931 660 K CB -0.213 32.318 32.500 0.053 0.000 0.714 660 K HN 0.290 nan 8.250 nan 0.000 0.440 661 H N 0.518 119.519 119.070 -0.115 0.000 2.319 661 H HA -0.082 3.945 4.556 -0.881 0.000 0.299 661 H C 2.038 177.232 175.328 -0.223 0.000 1.092 661 H CA 2.345 58.300 56.048 -0.156 0.000 1.302 661 H CB -0.098 29.560 29.762 -0.174 0.000 1.373 661 H HN 0.128 nan 8.280 nan 0.000 0.497 662 M N 0.106 119.429 119.600 -0.462 0.000 2.082 662 M HA -0.204 3.747 4.480 -0.882 0.000 0.258 662 M C 2.190 178.444 176.300 -0.076 0.000 1.069 662 M CA 2.218 57.314 55.300 -0.340 0.000 1.102 662 M CB -0.173 32.272 32.600 -0.258 0.000 1.336 662 M HN 0.466 nan 8.290 nan 0.000 0.404 663 E N -0.097 120.059 120.200 -0.074 0.000 2.118 663 E HA -0.191 3.630 4.350 -0.882 0.000 0.195 663 E C 1.697 178.293 176.600 -0.007 0.000 0.992 663 E CA 1.085 57.478 56.400 -0.012 0.000 0.804 663 E CB -0.234 29.450 29.700 -0.026 0.000 0.741 663 E HN 0.520 nan 8.360 nan 0.000 0.458 664 N N 0.957 119.618 118.700 -0.065 0.000 2.084 664 N HA -0.147 4.064 4.740 -0.882 0.000 0.190 664 N C 1.669 177.120 175.510 -0.098 0.000 1.030 664 N CA 0.917 53.932 53.050 -0.058 0.000 0.849 664 N CB -0.197 38.270 38.487 -0.034 0.000 1.012 664 N HN 0.168 nan 8.380 nan 0.000 0.423 665 E N 0.350 120.406 120.200 -0.241 0.000 2.077 665 E HA -0.150 3.671 4.350 -0.882 0.000 0.193 665 E C 1.953 178.419 176.600 -0.223 0.000 0.989 665 E CA 0.806 57.029 56.400 -0.296 0.000 0.800 665 E CB -0.461 28.935 29.700 -0.506 0.000 0.746 665 E HN 0.497 nan 8.360 nan 0.000 0.452 666 Y N 1.474 121.691 120.300 -0.139 0.000 2.145 666 Y HA -0.211 3.810 4.550 -0.882 0.000 0.286 666 Y C 2.659 178.530 175.900 -0.048 0.000 1.145 666 Y CA 2.142 60.199 58.100 -0.071 0.000 1.148 666 Y CB -0.155 38.273 38.460 -0.053 0.000 0.981 666 Y HN 0.110 nan 8.280 nan 0.000 0.507 667 R N -0.598 119.955 120.500 0.087 0.000 2.115 667 R HA -0.075 3.735 4.340 -0.882 0.000 0.226 667 R C 2.144 178.448 176.300 0.007 0.000 1.100 667 R CA 1.542 57.669 56.100 0.045 0.000 0.980 667 R CB -1.335 28.984 30.300 0.033 0.000 0.875 667 R HN 0.487 nan 8.270 nan 0.000 0.445 668 C N -1.321 117.968 119.300 -0.018 0.000 2.674 668 C HA 0.409 4.340 4.460 -0.882 0.000 0.276 668 C C 2.092 177.057 174.990 -0.042 0.000 1.300 668 C CA -0.358 58.648 59.018 -0.019 0.000 1.732 668 C CB -0.185 27.556 27.740 0.001 0.000 2.076 668 C HN 0.548 nan 8.230 nan 0.000 0.548 669 R N -0.204 120.244 120.500 -0.087 0.000 2.521 669 R HA 0.302 4.113 4.340 -0.882 0.000 0.289 669 R C 1.501 177.715 176.300 -0.143 0.000 0.936 669 R CA 0.872 56.904 56.100 -0.115 0.000 1.089 669 R CB 0.482 30.688 30.300 -0.157 0.000 1.348 669 R HN 0.640 nan 8.270 nan 0.000 0.536 670 G N 0.080 108.791 108.800 -0.147 0.000 2.143 670 G HA2 -0.183 3.248 3.960 -0.882 0.000 0.249 670 G HA3 -0.183 3.248 3.960 -0.882 0.000 0.249 670 G C 0.145 174.848 174.900 -0.327 0.000 0.981 670 G CA 0.155 45.171 45.100 -0.140 0.000 0.665 670 G HN 0.794 nan 8.290 nan 0.000 0.528 671 G N -2.415 105.999 108.800 -0.643 0.000 2.320 671 G HA2 0.537 3.968 3.960 -0.882 0.000 0.297 671 G HA3 0.537 3.968 3.960 -0.882 0.000 0.297 671 G C -0.946 173.492 174.900 -0.770 0.000 1.344 671 G CA 0.374 44.768 45.100 -1.177 0.000 0.851 671 G HN 1.847 nan 8.290 nan 0.000 0.567 672 C N 2.136 121.104 119.300 -0.554 0.000 2.887 672 C HA 0.689 4.620 4.460 -0.882 0.000 0.379 672 C C -2.558 172.338 174.990 -0.156 0.000 1.064 672 C CA -1.167 57.695 59.018 -0.260 0.000 1.282 672 C CB 0.997 28.606 27.740 -0.219 0.000 1.749 672 C HN 0.683 nan 8.230 nan 0.000 0.489 673 P HA 0.433 nan 4.420 nan 0.000 0.271 673 P C -0.683 176.510 177.300 -0.178 0.000 1.220 673 P CA 0.516 63.222 63.100 -0.656 0.000 0.768 673 P CB 1.175 32.324 31.700 -0.919 0.000 0.848 674 A N 2.307 125.096 122.820 -0.051 0.000 2.517 674 A HA 0.413 4.204 4.320 -0.882 0.000 0.297 674 A C -1.241 176.411 177.584 0.114 0.000 1.050 674 A CA -0.531 51.578 52.037 0.120 0.000 0.694 674 A CB 1.262 20.474 19.000 0.354 0.000 1.277 674 A HN 0.434 nan 8.150 nan 0.000 0.400 675 D N 1.979 122.435 120.400 0.094 0.000 2.467 675 D HA 0.166 4.277 4.640 -0.882 0.000 0.220 675 D C 0.792 177.239 176.300 0.244 0.000 1.103 675 D CA -0.511 53.575 54.000 0.144 0.000 0.886 675 D CB 0.290 41.120 40.800 0.049 0.000 1.025 675 D HN 0.593 nan 8.370 nan 0.000 0.514 676 W N 3.943 125.289 121.300 0.078 0.000 2.321 676 W HA -0.263 3.868 4.660 -0.881 0.000 0.306 676 W C 1.593 178.156 176.519 0.073 0.000 1.217 676 W CA 1.160 58.539 57.345 0.057 0.000 1.257 676 W CB 0.082 29.553 29.460 0.019 0.000 1.145 676 W HN 0.290 nan 8.180 nan 0.000 0.509 677 V N -0.319 119.921 119.914 0.542 0.000 2.380 677 V HA -0.327 3.264 4.120 -0.882 0.000 0.251 677 V C 1.575 177.798 176.094 0.215 0.000 1.063 677 V CA 2.182 64.736 62.300 0.423 0.000 1.055 677 V CB -0.946 31.126 31.823 0.414 0.000 0.657 677 V HN 0.319 nan 8.190 nan 0.000 0.455 678 W N -1.406 119.897 121.300 0.004 0.000 2.704 678 W HA 0.204 4.334 4.660 -0.883 0.000 0.266 678 W C 2.205 178.629 176.519 -0.158 0.000 1.266 678 W CA 0.010 57.321 57.345 -0.056 0.000 1.377 678 W CB -0.168 29.281 29.460 -0.018 0.000 1.082 678 W HN 0.088 nan 8.180 nan 0.000 0.608 679 I N -0.113 120.446 120.570 -0.018 0.000 2.286 679 I HA -0.091 3.550 4.170 -0.882 0.000 0.245 679 I C 0.656 176.582 176.117 -0.319 0.000 1.104 679 I CA 0.818 61.972 61.300 -0.242 0.000 1.397 679 I CB -1.507 36.270 38.000 -0.373 0.000 1.072 679 I HN -0.413 nan 8.210 nan 0.000 0.417 680 V N 4.156 123.783 119.914 -0.478 0.000 2.485 680 V HA 0.040 3.631 4.120 -0.882 0.000 0.287 680 V C -1.894 174.018 176.094 -0.302 0.000 1.022 680 V CA -0.914 61.080 62.300 -0.510 0.000 1.067 680 V CB -0.205 31.034 31.823 -0.974 0.000 0.967 680 V HN 0.133 nan 8.190 nan 0.000 0.479 681 P HA 0.122 nan 4.420 nan 0.000 0.268 681 P C -1.824 175.347 177.300 -0.215 0.000 1.208 681 P CA -1.102 61.874 63.100 -0.206 0.000 0.777 681 P CB 0.059 31.640 31.700 -0.199 0.000 0.875 682 P HA 0.004 nan 4.420 nan 0.000 0.242 682 P C 0.032 177.221 177.300 -0.186 0.000 1.197 682 P CA 1.142 64.126 63.100 -0.194 0.000 0.765 682 P CB 0.038 31.619 31.700 -0.199 0.000 0.936 683 M N -4.782 114.670 119.600 -0.245 0.000 2.550 683 M HA 0.551 4.502 4.480 -0.882 0.000 0.292 683 M C -0.215 175.972 176.300 -0.188 0.000 1.221 683 M CA -0.687 54.486 55.300 -0.212 0.000 0.873 683 M CB 2.021 34.478 32.600 -0.239 0.000 1.727 683 M HN -0.379 nan 8.290 nan 0.000 0.459 684 S N 0.521 116.163 115.700 -0.095 0.000 3.581 684 S HA -0.181 3.760 4.470 -0.882 0.000 0.354 684 S C 1.130 175.703 174.600 -0.045 0.000 1.059 684 S CA 0.807 58.989 58.200 -0.029 0.000 1.060 684 S CB -1.987 61.264 63.200 0.086 0.000 0.908 684 S HN 1.219 nan 8.310 nan 0.000 0.475 685 G N 2.264 111.014 108.800 -0.084 0.000 2.681 685 G HA2 -0.358 3.073 3.960 -0.882 0.000 0.220 685 G HA3 -0.358 3.073 3.960 -0.882 0.000 0.220 685 G C 1.454 176.257 174.900 -0.163 0.000 1.210 685 G CA 1.673 46.740 45.100 -0.056 0.000 0.783 685 G HN 1.320 nan 8.290 nan 0.000 0.609 686 S N 0.593 115.940 115.700 -0.588 0.000 2.561 686 S HA 0.085 4.026 4.470 -0.882 0.000 0.225 686 S C 2.116 176.662 174.600 -0.090 0.000 0.977 686 S CA 0.827 58.492 58.200 -0.892 0.000 0.926 686 S CB -0.335 62.031 63.200 -1.389 0.000 0.769 686 S HN 0.765 nan 8.310 nan 0.000 0.533 687 I N 0.775 121.345 120.570 0.001 0.000 3.793 687 I HA 0.232 3.873 4.170 -0.882 0.000 0.315 687 I C 0.458 176.704 176.117 0.215 0.000 1.275 687 I CA -0.225 61.154 61.300 0.132 0.000 1.214 687 I CB -0.617 37.455 38.000 0.119 0.000 1.018 687 I HN 0.212 nan 8.210 nan 0.000 0.439 688 T N -1.495 113.180 114.554 0.203 0.000 2.902 688 T HA 0.454 4.275 4.350 -0.882 0.000 0.283 688 T C -1.588 173.285 174.700 0.288 0.000 1.009 688 T CA -1.906 60.328 62.100 0.224 0.000 1.051 688 T CB 1.656 70.608 68.868 0.140 0.000 0.999 688 T HN -0.079 nan 8.240 nan 0.000 0.474 689 P HA -0.041 nan 4.420 nan 0.000 0.223 689 P C 1.794 179.298 177.300 0.340 0.000 1.151 689 P CA 0.715 64.009 63.100 0.323 0.000 0.787 689 P CB -0.332 31.503 31.700 0.224 0.000 0.788 690 V N -3.656 116.403 119.914 0.243 0.000 2.594 690 V HA -0.195 3.396 4.120 -0.882 0.000 0.253 690 V C 2.315 178.482 176.094 0.121 0.000 1.069 690 V CA 1.176 63.580 62.300 0.173 0.000 1.082 690 V CB -2.233 29.617 31.823 0.046 0.000 0.680 690 V HN -0.103 nan 8.190 nan 0.000 0.469 691 F N 1.696 121.633 119.950 -0.021 0.000 2.171 691 F HA -0.143 3.855 4.527 -0.882 0.000 0.300 691 F C 2.394 178.321 175.800 0.212 0.000 1.090 691 F CA 2.156 60.146 58.000 -0.016 0.000 1.293 691 F CB -0.210 38.674 39.000 -0.193 0.000 1.013 691 F HN 0.280 nan 8.300 nan 0.000 0.486 692 H N -0.945 118.444 119.070 0.531 0.000 2.526 692 H HA 0.126 4.153 4.556 -0.882 0.000 0.274 692 H C 0.150 175.724 175.328 0.410 0.000 0.999 692 H CA 0.103 56.426 56.048 0.459 0.000 1.157 692 H CB -0.077 29.945 29.762 0.433 0.000 1.407 692 H HN 0.250 nan 8.280 nan 0.000 0.568 693 Q N 1.989 122.068 119.800 0.466 0.000 2.340 693 Q HA 0.155 3.966 4.340 -0.882 0.000 0.259 693 Q C -0.578 175.658 176.000 0.394 0.000 0.964 693 Q CA -0.427 55.600 55.803 0.374 0.000 0.900 693 Q CB 0.766 29.694 28.738 0.317 0.000 1.228 693 Q HN 0.224 nan 8.270 nan 0.000 0.449 694 E N 3.510 123.891 120.200 0.301 0.000 2.392 694 E HA 0.192 4.013 4.350 -0.882 0.000 0.264 694 E C -0.535 176.204 176.600 0.231 0.000 1.024 694 E CA 0.436 56.972 56.400 0.227 0.000 0.903 694 E CB 0.730 30.544 29.700 0.191 0.000 0.963 694 E HN 0.596 nan 8.360 nan 0.000 0.432 695 M N 2.659 122.403 119.600 0.239 0.000 2.446 695 M HA 0.371 4.322 4.480 -0.882 0.000 0.294 695 M C -1.051 175.374 176.300 0.208 0.000 1.158 695 M CA -0.620 54.839 55.300 0.265 0.000 0.899 695 M CB 1.772 34.580 32.600 0.346 0.000 1.687 695 M HN 0.238 nan 8.290 nan 0.000 0.455 696 L N 2.032 123.394 121.223 0.232 0.000 2.309 696 L HA 0.508 4.319 4.340 -0.882 0.000 0.282 696 L C -0.326 176.653 176.870 0.181 0.000 1.036 696 L CA -0.418 54.561 54.840 0.232 0.000 0.806 696 L CB 1.473 43.727 42.059 0.326 0.000 1.220 696 L HN 0.713 nan 8.230 nan 0.000 0.429 697 N N 2.852 121.647 118.700 0.158 0.000 2.392 697 N HA 0.514 4.725 4.740 -0.882 0.000 0.283 697 N C -1.708 173.890 175.510 0.147 0.000 1.003 697 N CA -0.397 52.680 53.050 0.044 0.000 0.892 697 N CB 1.306 39.826 38.487 0.055 0.000 1.193 697 N HN 0.484 nan 8.380 nan 0.000 0.487 698 Y N 0.202 120.525 120.300 0.038 0.000 2.670 698 Y HA 0.508 4.529 4.550 -0.881 0.000 0.334 698 Y C -1.275 174.632 175.900 0.012 0.000 1.185 698 Y CA -1.343 56.775 58.100 0.029 0.000 1.053 698 Y CB 0.891 39.380 38.460 0.048 0.000 1.298 698 Y HN 0.169 nan 8.280 nan 0.000 0.459 699 R N 2.464 123.073 120.500 0.183 0.000 2.288 699 R HA 0.601 4.412 4.340 -0.882 0.000 0.326 699 R C -1.413 174.949 176.300 0.103 0.000 0.959 699 R CA -0.584 55.560 56.100 0.073 0.000 0.834 699 R CB 1.394 31.723 30.300 0.048 0.000 1.157 699 R HN 0.687 nan 8.270 nan 0.000 0.470 700 L N 0.893 122.152 121.223 0.059 0.000 2.334 700 L HA 0.560 4.370 4.340 -0.882 0.000 0.270 700 L C 0.516 177.393 176.870 0.011 0.000 1.018 700 L CA -0.785 54.090 54.840 0.059 0.000 0.811 700 L CB 2.076 44.170 42.059 0.057 0.000 1.271 700 L HN 0.421 nan 8.230 nan 0.000 0.443 701 T N 0.809 115.378 114.554 0.025 0.000 2.908 701 T HA 0.534 4.355 4.350 -0.882 0.000 0.290 701 T C -2.607 172.130 174.700 0.062 0.000 1.034 701 T CA -1.752 60.356 62.100 0.013 0.000 1.010 701 T CB 1.890 70.770 68.868 0.020 0.000 1.068 701 T HN 0.224 nan 8.240 nan 0.000 0.481 702 P HA 0.237 nan 4.420 nan 0.000 0.267 702 P C -1.200 176.006 177.300 -0.156 0.000 1.201 702 P CA -0.080 62.979 63.100 -0.067 0.000 0.775 702 P CB 0.437 32.092 31.700 -0.075 0.000 0.854 703 S N 0.350 115.909 115.700 -0.236 0.000 2.579 703 S HA 0.650 4.591 4.470 -0.882 0.000 0.272 703 S C -1.152 173.217 174.600 -0.384 0.000 1.141 703 S CA -0.848 57.199 58.200 -0.256 0.000 0.843 703 S CB 0.843 63.971 63.200 -0.119 0.000 1.122 703 S HN 0.143 nan 8.310 nan 0.000 0.468 704 F N 1.289 121.163 119.950 -0.127 0.000 2.404 704 F HA 0.586 4.583 4.527 -0.883 0.000 0.339 704 F C 0.934 176.622 175.800 -0.186 0.000 1.105 704 F CA -0.264 57.653 58.000 -0.138 0.000 1.087 704 F CB 1.180 40.067 39.000 -0.189 0.000 1.143 704 F HN 0.477 nan 8.300 nan 0.000 0.491 705 E N 2.017 122.231 120.200 0.024 0.000 2.336 705 E HA 0.271 4.092 4.350 -0.882 0.000 0.267 705 E C -1.257 175.272 176.600 -0.117 0.000 0.906 705 E CA -0.922 55.422 56.400 -0.095 0.000 0.781 705 E CB 2.068 31.760 29.700 -0.013 0.000 1.261 705 E HN 0.476 nan 8.360 nan 0.000 0.436 706 Y N 0.971 121.288 120.300 0.029 0.000 2.357 706 Y HA 0.122 4.142 4.550 -0.883 0.000 0.340 706 Y C 1.083 176.977 175.900 -0.011 0.000 1.260 706 Y CA 0.078 58.181 58.100 0.005 0.000 1.425 706 Y CB 0.847 39.300 38.460 -0.012 0.000 1.326 706 Y HN 0.302 nan 8.280 nan 0.000 0.580 707 Q N 0.664 120.550 119.800 0.144 0.000 2.462 707 Q HA 0.550 4.361 4.340 -0.882 0.000 0.285 707 Q C -3.136 172.830 176.000 -0.057 0.000 1.035 707 Q CA -2.476 53.344 55.803 0.028 0.000 0.799 707 Q CB 1.639 30.380 28.738 0.005 0.000 1.452 707 Q HN 0.282 nan 8.270 nan 0.000 0.404 708 P HA 0.091 nan 4.420 nan 0.000 0.268 708 P C -0.904 176.184 177.300 -0.354 0.000 1.205 708 P CA -0.020 62.959 63.100 -0.200 0.000 0.771 708 P CB 0.340 31.934 31.700 -0.177 0.000 0.858 709 D N 4.245 124.327 120.400 -0.529 0.000 2.533 709 D HA -0.053 4.058 4.640 -0.882 0.000 0.236 709 D C -1.118 174.542 176.300 -1.068 0.000 1.137 709 D CA -0.640 52.758 54.000 -1.004 0.000 0.867 709 D CB 0.321 40.174 40.800 -1.578 0.000 1.170 709 D HN 0.275 nan 8.370 nan 0.000 0.474 710 P HA -0.120 nan 4.420 nan 0.000 0.219 710 P C 1.461 178.245 177.300 -0.860 0.000 1.150 710 P CA 1.000 63.538 63.100 -0.936 0.000 0.814 710 P CB -0.128 30.792 31.700 -1.300 0.000 0.787 711 W N 0.848 121.628 121.300 -0.867 0.000 2.465 711 W HA 0.016 4.144 4.660 -0.887 0.000 0.268 711 W C 1.289 177.766 176.519 -0.070 0.000 1.242 711 W CA 0.585 57.692 57.345 -0.396 0.000 1.248 711 W CB -2.256 27.148 29.460 -0.094 0.000 1.118 711 W HN -0.168 nan 8.180 nan 0.000 0.587 712 N N 0.307 118.874 118.700 -0.220 0.000 2.457 712 N HA -0.049 4.162 4.740 -0.882 0.000 0.180 712 N C 1.153 176.627 175.510 -0.060 0.000 1.050 712 N CA 1.838 54.849 53.050 -0.064 0.000 0.906 712 N CB -0.319 38.068 38.487 -0.168 0.000 0.968 712 N HN 0.310 nan 8.380 nan 0.000 0.445 713 T N -1.504 112.973 114.554 -0.128 0.000 3.026 713 T HA -0.001 3.820 4.350 -0.882 0.000 0.245 713 T C 0.441 175.100 174.700 -0.067 0.000 1.004 713 T CA -0.129 61.911 62.100 -0.100 0.000 1.069 713 T CB 0.096 68.878 68.868 -0.143 0.000 1.005 713 T HN 0.230 nan 8.240 nan 0.000 0.472 714 H N 3.073 122.034 119.070 -0.181 0.000 2.803 714 H HA 0.383 4.413 4.556 -0.877 0.000 0.330 714 H C -0.271 174.886 175.328 -0.286 0.000 1.057 714 H CA -0.497 55.412 56.048 -0.233 0.000 1.458 714 H CB 0.467 30.079 29.762 -0.249 0.000 1.470 714 H HN 0.037 nan 8.280 nan 0.000 0.560 715 V N 3.677 123.094 119.914 -0.827 0.000 2.383 715 V HA 0.286 3.877 4.120 -0.882 0.000 0.275 715 V C -0.114 175.537 176.094 -0.737 0.000 1.036 715 V CA -1.093 60.876 62.300 -0.552 0.000 0.889 715 V CB -0.093 31.575 31.823 -0.258 0.000 0.985 715 V HN 0.681 nan 8.190 nan 0.000 0.459 716 W N 0.000 121.190 121.300 -0.183 0.000 2.388 716 W HA 0.000 4.124 4.660 -0.894 0.000 0.303 716 W CA 0.000 57.334 57.345 -0.017 0.000 1.226 716 W CB 0.000 29.506 29.460 0.077 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535