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 1p6k_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 MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.261 176.300 -0.064 0.000 0.893 299 R CA 0.000 56.120 56.100 0.034 0.000 0.921 299 R CB 0.000 30.247 30.300 -0.089 0.000 0.687 300 F N 2.643 122.654 119.950 0.101 0.000 2.359 300 F HA 0.444 4.616 4.527 -0.591 0.000 0.370 300 F C 0.057 175.891 175.800 0.057 0.000 1.077 300 F CA -0.633 57.435 58.000 0.115 0.000 1.136 300 F CB 1.059 40.096 39.000 0.061 0.000 1.387 300 F HN -0.148 nan 8.300 nan 0.000 0.468 301 L N 3.169 124.452 121.223 0.101 0.000 2.452 301 L HA 0.351 4.337 4.340 -0.591 0.000 0.267 301 L C 0.172 177.082 176.870 0.066 0.000 1.188 301 L CA -0.291 54.550 54.840 0.003 0.000 0.821 301 L CB 0.679 42.618 42.059 -0.200 0.000 1.102 301 L HN 0.449 nan 8.230 nan 0.000 0.470 302 K N 1.060 121.487 120.400 0.045 0.000 2.318 302 K HA 0.690 4.655 4.320 -0.591 0.000 0.249 302 K C -1.425 175.182 176.600 0.011 0.000 0.942 302 K CA -0.749 55.558 56.287 0.034 0.000 0.808 302 K CB 2.701 35.208 32.500 0.012 0.000 1.189 302 K HN 0.200 nan 8.250 nan 0.000 0.428 303 V N 2.531 122.425 119.914 -0.033 0.000 2.588 303 V HA 0.365 4.130 4.120 -0.591 0.000 0.304 303 V C -0.699 175.324 176.094 -0.119 0.000 1.042 303 V CA -0.788 61.484 62.300 -0.046 0.000 0.877 303 V CB 1.838 33.631 31.823 -0.050 0.000 0.996 303 V HN 0.682 nan 8.190 nan 0.000 0.425 304 K N 3.874 124.212 120.400 -0.105 0.000 2.259 304 K HA 0.457 4.423 4.320 -0.591 0.000 0.249 304 K C -0.746 175.730 176.600 -0.206 0.000 0.942 304 K CA -0.721 55.419 56.287 -0.246 0.000 0.816 304 K CB 1.680 33.898 32.500 -0.470 0.000 1.155 304 K HN 0.678 nan 8.250 nan 0.000 0.428 305 N N 3.870 122.447 118.700 -0.205 0.000 2.437 305 N HA 0.105 4.490 4.740 -0.591 0.000 0.259 305 N C -0.449 174.986 175.510 -0.124 0.000 0.983 305 N CA -0.359 52.673 53.050 -0.030 0.000 0.937 305 N CB 0.491 38.985 38.487 0.012 0.000 1.122 305 N HN 0.670 nan 8.380 nan 0.000 0.499 306 W N 2.076 123.447 121.300 0.119 0.000 3.204 306 W HA 0.156 4.461 4.660 -0.591 0.000 0.249 306 W C 1.868 178.431 176.519 0.074 0.000 1.322 306 W CA -0.235 57.173 57.345 0.105 0.000 1.593 306 W CB 0.353 29.898 29.460 0.142 0.000 1.122 306 W HN 0.647 nan 8.180 nan 0.000 0.710 307 E N -0.504 119.797 120.200 0.169 0.000 2.330 307 E HA -0.074 3.921 4.350 -0.591 0.000 0.200 307 E C 1.828 178.430 176.600 0.003 0.000 0.922 307 E CA 1.491 57.906 56.400 0.025 0.000 0.935 307 E CB 0.269 29.916 29.700 -0.088 0.000 0.917 307 E HN 0.213 nan 8.360 nan 0.000 0.491 308 T N -2.666 111.887 114.554 -0.001 0.000 2.985 308 T HA 0.131 4.126 4.350 -0.591 0.000 0.254 308 T C 0.562 175.223 174.700 -0.064 0.000 1.021 308 T CA 0.349 62.433 62.100 -0.027 0.000 0.957 308 T CB 0.422 69.280 68.868 -0.018 0.000 1.047 308 T HN 0.023 nan 8.240 nan 0.000 0.511 309 D N 0.149 120.483 120.400 -0.110 0.000 2.946 309 D HA -0.134 4.151 4.640 -0.591 0.000 0.202 309 D C -0.019 176.174 176.300 -0.179 0.000 1.068 309 D CA 0.602 54.492 54.000 -0.182 0.000 1.011 309 D CB -1.628 39.093 40.800 -0.132 0.000 1.105 309 D HN 0.427 nan 8.370 nan 0.000 0.425 310 V N 1.387 121.220 119.914 -0.135 0.000 2.599 310 V HA 0.088 3.853 4.120 -0.591 0.000 0.300 310 V C 0.880 176.874 176.094 -0.167 0.000 1.034 310 V CA 0.241 62.465 62.300 -0.127 0.000 1.115 310 V CB 1.531 33.294 31.823 -0.099 0.000 0.934 310 V HN -0.049 nan 8.190 nan 0.000 0.485 311 V N 6.959 126.779 119.914 -0.157 0.000 2.495 311 V HA 0.521 4.287 4.120 -0.591 0.000 0.298 311 V C -0.134 175.864 176.094 -0.160 0.000 1.031 311 V CA -0.521 61.679 62.300 -0.166 0.000 0.871 311 V CB 1.675 33.414 31.823 -0.141 0.000 0.988 311 V HN 0.628 nan 8.190 nan 0.000 0.432 312 L N 3.284 124.373 121.223 -0.223 0.000 2.342 312 L HA 0.670 4.655 4.340 -0.591 0.000 0.271 312 L C 0.022 176.837 176.870 -0.092 0.000 1.008 312 L CA -0.433 54.252 54.840 -0.257 0.000 0.818 312 L CB 2.410 44.023 42.059 -0.742 0.000 1.296 312 L HN 0.518 nan 8.230 nan 0.000 0.427 313 T N 0.297 114.911 114.554 0.100 0.000 2.794 313 T HA 0.205 4.200 4.350 -0.591 0.000 0.280 313 T C -0.779 174.152 174.700 0.386 0.000 0.987 313 T CA -0.395 61.826 62.100 0.201 0.000 0.993 313 T CB 1.336 70.299 68.868 0.158 0.000 0.939 313 T HN 0.436 nan 8.240 nan 0.000 0.449 314 D N 2.023 122.638 120.400 0.358 0.000 2.280 314 D HA 0.249 4.534 4.640 -0.591 0.000 0.236 314 D C 0.791 177.234 176.300 0.237 0.000 1.082 314 D CA -0.332 53.846 54.000 0.297 0.000 0.834 314 D CB 1.551 42.520 40.800 0.282 0.000 1.100 314 D HN 0.643 nan 8.370 nan 0.000 0.486 315 T N 0.902 115.532 114.554 0.127 0.000 2.959 315 T HA 0.061 4.056 4.350 -0.591 0.000 0.254 315 T C 2.002 176.609 174.700 -0.156 0.000 1.003 315 T CA -0.282 61.813 62.100 -0.008 0.000 0.950 315 T CB 0.094 68.982 68.868 0.034 0.000 1.090 315 T HN 0.331 nan 8.240 nan 0.000 0.503 316 L N 2.325 123.489 121.223 -0.099 0.000 2.083 316 L HA -0.127 3.858 4.340 -0.591 0.000 0.209 316 L C 3.010 179.696 176.870 -0.307 0.000 1.083 316 L CA 2.015 56.772 54.840 -0.139 0.000 0.752 316 L CB -0.510 41.524 42.059 -0.041 0.000 0.899 316 L HN 0.566 nan 8.230 nan 0.000 0.433 317 H N -0.308 118.368 119.070 -0.657 0.000 2.518 317 H HA -0.168 4.033 4.556 -0.591 0.000 0.292 317 H C 1.829 176.809 175.328 -0.581 0.000 1.068 317 H CA 0.872 56.204 56.048 -1.194 0.000 1.275 317 H CB -0.709 28.266 29.762 -1.312 0.000 1.375 317 H HN 0.411 nan 8.280 nan 0.000 0.563 318 L N 0.350 120.948 121.223 -1.042 0.000 2.622 318 L HA -0.014 3.971 4.340 -0.591 0.000 0.233 318 L C 1.888 178.520 176.870 -0.396 0.000 1.156 318 L CA 0.693 55.076 54.840 -0.761 0.000 0.866 318 L CB -0.050 41.582 42.059 -0.713 0.000 0.980 318 L HN 0.199 nan 8.230 nan 0.000 0.448 319 K N -0.888 119.326 120.400 -0.311 0.000 2.361 319 K HA 0.076 4.042 4.320 -0.591 0.000 0.194 319 K C 1.041 177.578 176.600 -0.106 0.000 1.032 319 K CA -0.116 56.071 56.287 -0.166 0.000 1.048 319 K CB 0.507 32.939 32.500 -0.113 0.000 0.842 319 K HN 0.041 nan 8.250 nan 0.000 0.526 320 S N 0.556 116.181 115.700 -0.125 0.000 2.558 320 S HA -0.016 4.100 4.470 -0.591 0.000 0.288 320 S C 0.734 175.316 174.600 -0.031 0.000 1.318 320 S CA 0.167 58.351 58.200 -0.026 0.000 1.056 320 S CB 0.663 63.864 63.200 0.002 0.000 0.853 320 S HN 0.206 nan 8.310 nan 0.000 0.505 321 T N 4.543 119.099 114.554 0.002 0.000 3.174 321 T HA 0.262 4.258 4.350 -0.591 0.000 0.252 321 T C 0.439 175.145 174.700 0.009 0.000 0.984 321 T CA -0.256 61.842 62.100 -0.003 0.000 1.113 321 T CB -0.190 68.678 68.868 0.001 0.000 1.088 321 T HN 0.541 nan 8.240 nan 0.000 0.442 322 L N 2.289 123.523 121.223 0.018 0.000 2.483 322 L HA 0.241 4.227 4.340 -0.591 0.000 0.275 322 L C 0.458 177.344 176.870 0.027 0.000 1.220 322 L CA -0.113 54.738 54.840 0.019 0.000 0.833 322 L CB 0.176 42.244 42.059 0.015 0.000 1.102 322 L HN 0.256 nan 8.230 nan 0.000 0.490 323 E N -0.110 120.104 120.200 0.024 0.000 2.366 323 E HA 0.047 4.042 4.350 -0.591 0.000 0.266 323 E C 0.636 177.257 176.600 0.034 0.000 1.051 323 E CA 0.185 56.602 56.400 0.028 0.000 0.884 323 E CB 1.016 30.731 29.700 0.024 0.000 1.006 323 E HN 0.711 nan 8.360 nan 0.000 0.417 324 T N -0.938 113.640 114.554 0.041 0.000 3.037 324 T HA 0.241 4.236 4.350 -0.591 0.000 0.251 324 T C 1.378 176.102 174.700 0.040 0.000 1.079 324 T CA 0.341 62.468 62.100 0.044 0.000 1.067 324 T CB 0.288 69.191 68.868 0.058 0.000 0.948 324 T HN 0.738 nan 8.240 nan 0.000 0.496 325 G N 0.402 109.225 108.800 0.038 0.000 2.254 325 G HA2 -0.234 3.371 3.960 -0.591 0.000 0.225 325 G HA3 -0.234 3.371 3.960 -0.591 0.000 0.225 325 G C 0.323 175.247 174.900 0.041 0.000 1.003 325 G CA -0.205 44.919 45.100 0.040 0.000 0.622 325 G HN 0.737 nan 8.290 nan 0.000 0.507 326 C N 1.553 120.877 119.300 0.041 0.000 2.422 326 C HA 0.900 5.005 4.460 -0.591 0.000 0.364 326 C C 1.024 176.034 174.990 0.034 0.000 1.251 326 C CA 0.612 59.653 59.018 0.038 0.000 2.441 326 C CB 0.969 28.730 27.740 0.035 0.000 2.393 326 C HN 1.063 nan 8.230 nan 0.000 0.606 327 T N -1.595 112.978 114.554 0.032 0.000 2.778 327 T HA 0.388 4.383 4.350 -0.591 0.000 0.293 327 T C 0.204 174.895 174.700 -0.015 0.000 1.144 327 T CA -0.439 61.675 62.100 0.024 0.000 1.010 327 T CB 1.084 69.990 68.868 0.062 0.000 1.325 327 T HN 0.467 nan 8.240 nan 0.000 0.515 328 E N -0.281 119.869 120.200 -0.084 0.000 2.338 328 E HA -0.013 3.982 4.350 -0.591 0.000 0.197 328 E C 1.551 177.992 176.600 -0.265 0.000 1.007 328 E CA 1.121 57.405 56.400 -0.194 0.000 0.849 328 E CB -0.193 29.331 29.700 -0.294 0.000 0.774 328 E HN 0.584 nan 8.360 nan 0.000 0.506 329 H N -1.311 117.764 119.070 0.009 0.000 2.582 329 H HA 0.358 4.559 4.556 -0.591 0.000 0.269 329 H C 0.313 175.645 175.328 0.007 0.000 0.962 329 H CA 0.278 56.330 56.048 0.007 0.000 1.230 329 H CB 1.108 30.875 29.762 0.008 0.000 1.445 329 H HN 0.104 nan 8.280 nan 0.000 0.528 330 I N 0.445 121.080 120.570 0.109 0.000 2.692 330 I HA 0.186 4.001 4.170 -0.591 0.000 0.293 330 I C -1.129 175.015 176.117 0.045 0.000 1.200 330 I CA -0.733 60.609 61.300 0.070 0.000 1.036 330 I CB 2.217 40.260 38.000 0.071 0.000 1.258 330 I HN 0.012 nan 8.210 nan 0.000 0.421 331 C N 7.725 127.045 119.300 0.033 0.000 2.295 331 C HA 0.539 4.645 4.460 -0.591 0.000 0.331 331 C C 0.768 175.780 174.990 0.036 0.000 1.280 331 C CA -0.486 58.549 59.018 0.028 0.000 1.746 331 C CB 0.486 28.234 27.740 0.013 0.000 2.328 331 C HN 0.852 nan 8.230 nan 0.000 0.521 332 M N 4.843 124.469 119.600 0.043 0.000 2.576 332 M HA 0.194 4.320 4.480 -0.591 0.000 0.322 332 M C 1.811 178.150 176.300 0.065 0.000 1.184 332 M CA 0.053 55.384 55.300 0.052 0.000 0.967 332 M CB 0.094 32.725 32.600 0.052 0.000 1.372 332 M HN 0.999 nan 8.290 nan 0.000 0.509 333 G N 1.260 110.098 108.800 0.062 0.000 2.499 333 G HA2 -0.223 3.383 3.960 -0.591 0.000 0.221 333 G HA3 -0.223 3.383 3.960 -0.591 0.000 0.221 333 G C 1.447 176.419 174.900 0.121 0.000 1.109 333 G CA 1.539 46.688 45.100 0.083 0.000 0.749 333 G HN 0.582 nan 8.290 nan 0.000 0.568 334 S N -0.435 115.331 115.700 0.110 0.000 2.556 334 S HA 0.350 4.465 4.470 -0.591 0.000 0.216 334 S C 0.628 175.312 174.600 0.140 0.000 0.970 334 S CA -0.615 57.667 58.200 0.137 0.000 0.912 334 S CB 0.121 63.383 63.200 0.104 0.000 0.790 334 S HN 0.003 nan 8.310 nan 0.000 0.504 335 I N 2.795 123.438 120.570 0.121 0.000 2.416 335 I HA 0.237 4.052 4.170 -0.591 0.000 0.288 335 I C 1.405 177.611 176.117 0.149 0.000 1.051 335 I CA -0.261 61.106 61.300 0.113 0.000 1.375 335 I CB 0.625 38.675 38.000 0.083 0.000 1.407 335 I HN 0.300 nan 8.210 nan 0.000 0.516 336 M N 7.854 127.550 119.600 0.160 0.000 2.065 336 M HA -0.081 4.045 4.480 -0.591 0.000 0.259 336 M C 0.329 176.726 176.300 0.161 0.000 1.069 336 M CA 2.234 57.654 55.300 0.202 0.000 1.110 336 M CB -0.038 32.655 32.600 0.154 0.000 1.328 336 M HN 0.484 nan 8.290 nan 0.000 0.405 337 L N 0.506 121.789 121.223 0.099 0.000 2.457 337 L HA 0.466 4.451 4.340 -0.591 0.000 0.252 337 L C -2.182 174.737 176.870 0.081 0.000 1.132 337 L CA -1.847 53.054 54.840 0.101 0.000 0.938 337 L CB 0.029 42.099 42.059 0.018 0.000 1.246 337 L HN 0.087 nan 8.230 nan 0.000 0.476 351 K N 0.654 121.083 120.400 0.049 0.000 2.147 351 K HA -0.109 3.856 4.320 -0.591 0.000 0.205 351 K C 1.158 177.807 176.600 0.081 0.000 1.049 351 K CA 1.338 57.663 56.287 0.064 0.000 0.936 351 K CB 0.068 32.591 32.500 0.038 0.000 0.722 351 K HN 0.499 nan 8.250 nan 0.000 0.446 352 D N 0.827 121.265 120.400 0.062 0.000 2.224 352 D HA -0.103 4.183 4.640 -0.591 0.000 0.205 352 D C 1.848 178.196 176.300 0.080 0.000 0.965 352 D CA 1.067 55.108 54.000 0.069 0.000 0.852 352 D CB 0.188 41.014 40.800 0.045 0.000 0.947 352 D HN 0.352 nan 8.370 nan 0.000 0.494 353 Q N -0.013 119.827 119.800 0.066 0.000 2.163 353 Q HA -0.023 3.962 4.340 -0.591 0.000 0.198 353 Q C 2.107 178.149 176.000 0.070 0.000 0.954 353 Q CA 0.294 56.131 55.803 0.057 0.000 0.851 353 Q CB 0.138 28.901 28.738 0.041 0.000 0.928 353 Q HN 0.111 nan 8.270 nan 0.000 0.459 354 L N 0.087 121.367 121.223 0.095 0.000 2.027 354 L HA -0.095 3.890 4.340 -0.591 0.000 0.206 354 L C 2.024 178.973 176.870 0.131 0.000 1.074 354 L CA 1.550 56.463 54.840 0.122 0.000 0.745 354 L CB -0.566 41.585 42.059 0.153 0.000 0.898 354 L HN 0.120 nan 8.230 nan 0.000 0.433 355 F N 1.762 121.720 119.950 0.013 0.000 2.126 355 F HA -0.087 4.085 4.527 -0.592 0.000 0.299 355 F C -0.577 175.222 175.800 -0.002 0.000 1.096 355 F CA 1.509 59.494 58.000 -0.025 0.000 1.255 355 F CB -1.642 37.335 39.000 -0.038 0.000 0.997 355 F HN 0.194 nan 8.300 nan 0.000 0.479 356 P HA -0.194 nan 4.420 nan 0.000 0.216 356 P C 2.132 179.346 177.300 -0.144 0.000 1.150 356 P CA 1.728 64.743 63.100 -0.141 0.000 0.837 356 P CB -0.223 31.474 31.700 -0.005 0.000 0.786 357 L N -0.428 120.759 121.223 -0.060 0.000 2.046 357 L HA -0.132 3.853 4.340 -0.591 0.000 0.208 357 L C 2.855 179.734 176.870 0.015 0.000 1.077 357 L CA 1.656 56.495 54.840 -0.001 0.000 0.747 357 L CB -1.293 40.788 42.059 0.036 0.000 0.896 357 L HN -0.059 nan 8.230 nan 0.000 0.432 358 A N 0.012 122.800 122.820 -0.054 0.000 1.902 358 A HA -0.255 3.710 4.320 -0.591 0.000 0.217 358 A C 2.408 179.912 177.584 -0.133 0.000 1.181 358 A CA 1.975 53.986 52.037 -0.043 0.000 0.623 358 A CB -0.448 18.359 19.000 -0.322 0.000 0.818 358 A HN 0.333 nan 8.150 nan 0.000 0.443 359 K N -0.158 119.987 120.400 -0.424 0.000 2.026 359 K HA -0.219 3.747 4.320 -0.591 0.000 0.208 359 K C 2.119 178.668 176.600 -0.085 0.000 1.048 359 K CA 1.687 57.758 56.287 -0.360 0.000 0.929 359 K CB -0.214 31.955 32.500 -0.550 0.000 0.713 359 K HN 0.644 nan 8.250 nan 0.000 0.439 360 E N -0.227 119.950 120.200 -0.038 0.000 2.058 360 E HA -0.247 3.748 4.350 -0.591 0.000 0.194 360 E C 1.916 178.585 176.600 0.115 0.000 0.997 360 E CA 1.434 57.862 56.400 0.048 0.000 0.801 360 E CB -0.280 29.451 29.700 0.051 0.000 0.746 360 E HN 0.360 nan 8.360 nan 0.000 0.450 361 F N 1.386 121.349 119.950 0.023 0.000 2.075 361 F HA -0.122 4.051 4.527 -0.590 0.000 0.297 361 F C 2.003 177.860 175.800 0.096 0.000 1.113 361 F CA 1.487 59.532 58.000 0.075 0.000 1.218 361 F CB -0.464 38.590 39.000 0.091 0.000 0.984 361 F HN 0.007 nan 8.300 nan 0.000 0.472 362 L N 0.077 121.219 121.223 -0.134 0.000 2.127 362 L HA -0.236 3.749 4.340 -0.591 0.000 0.211 362 L C 2.153 178.969 176.870 -0.089 0.000 1.089 362 L CA 1.399 56.151 54.840 -0.146 0.000 0.757 362 L CB -0.884 41.223 42.059 0.080 0.000 0.899 362 L HN 0.142 nan 8.230 nan 0.000 0.434 363 D N -0.145 120.247 120.400 -0.013 0.000 2.097 363 D HA -0.219 4.067 4.640 -0.591 0.000 0.195 363 D C 2.261 178.592 176.300 0.052 0.000 0.989 363 D CA 1.493 55.545 54.000 0.087 0.000 0.827 363 D CB -0.212 40.766 40.800 0.297 0.000 0.966 363 D HN 0.539 nan 8.370 nan 0.000 0.456 364 Q N -0.410 119.366 119.800 -0.041 0.000 2.167 364 Q HA -0.211 3.775 4.340 -0.591 0.000 0.202 364 Q C 2.181 177.999 176.000 -0.303 0.000 0.970 364 Q CA 0.959 56.711 55.803 -0.086 0.000 0.855 364 Q CB -0.610 28.128 28.738 0.000 0.000 0.911 364 Q HN 0.362 nan 8.270 nan 0.000 0.438 365 Y N 0.745 120.623 120.300 -0.704 0.000 2.133 365 Y HA -0.240 3.956 4.550 -0.590 0.000 0.287 365 Y C 1.626 177.043 175.900 -0.806 0.000 1.134 365 Y CA 1.610 59.012 58.100 -1.164 0.000 1.133 365 Y CB -0.628 37.064 38.460 -1.281 0.000 0.987 365 Y HN 0.076 nan 8.280 nan 0.000 0.502 366 Y N -0.473 119.409 120.300 -0.696 0.000 2.274 366 Y HA -0.226 3.970 4.550 -0.591 0.000 0.290 366 Y C 3.092 178.752 175.900 -0.400 0.000 1.145 366 Y CA 1.832 59.539 58.100 -0.655 0.000 1.203 366 Y CB -0.708 37.288 38.460 -0.772 0.000 0.984 366 Y HN 0.262 nan 8.280 nan 0.000 0.533 367 S N -0.550 115.086 115.700 -0.106 0.000 2.383 367 S HA -0.194 3.922 4.470 -0.591 0.000 0.227 367 S C 2.330 176.833 174.600 -0.162 0.000 1.026 367 S CA 1.436 59.620 58.200 -0.028 0.000 0.981 367 S CB -0.640 62.527 63.200 -0.055 0.000 0.818 367 S HN 0.583 nan 8.310 nan 0.000 0.472 368 S N 2.149 117.672 115.700 -0.295 0.000 2.399 368 S HA -0.048 4.068 4.470 -0.591 0.000 0.231 368 S C 1.707 176.148 174.600 -0.266 0.000 1.022 368 S CA 1.072 59.133 58.200 -0.232 0.000 0.983 368 S CB -1.006 62.055 63.200 -0.232 0.000 0.803 368 S HN 0.827 nan 8.310 nan 0.000 0.480 369 I N -2.131 118.166 120.570 -0.455 0.000 3.861 369 I HA 0.417 4.233 4.170 -0.591 0.000 0.329 369 I C -0.109 175.889 176.117 -0.197 0.000 1.321 369 I CA -0.567 60.513 61.300 -0.366 0.000 1.126 369 I CB -0.694 36.959 38.000 -0.579 0.000 1.018 369 I HN 0.006 nan 8.210 nan 0.000 0.407 370 K N 2.152 122.473 120.400 -0.133 0.000 3.150 370 K HA -0.131 3.835 4.320 -0.591 0.000 0.267 370 K C -0.142 176.460 176.600 0.004 0.000 1.028 370 K CA 0.428 56.689 56.287 -0.043 0.000 0.753 370 K CB -1.035 31.444 32.500 -0.035 0.000 1.288 370 K HN 0.559 nan 8.250 nan 0.000 0.473 371 R N 0.173 120.698 120.500 0.041 0.000 2.599 371 R HA 0.102 4.087 4.340 -0.591 0.000 0.451 371 R C -0.444 175.962 176.300 0.177 0.000 0.988 371 R CA -0.455 55.712 56.100 0.112 0.000 1.085 371 R CB 0.142 30.534 30.300 0.153 0.000 1.452 371 R HN 0.149 nan 8.270 nan 0.000 0.596 372 F N 1.469 121.449 119.950 0.050 0.000 2.538 372 F HA 0.259 4.431 4.527 -0.591 0.000 0.371 372 F C 1.463 177.378 175.800 0.190 0.000 1.087 372 F CA 1.971 60.053 58.000 0.138 0.000 1.250 372 F CB 0.743 39.771 39.000 0.046 0.000 1.110 372 F HN 0.548 nan 8.300 nan 0.000 0.570 373 G N 2.957 111.628 108.800 -0.216 0.000 2.234 373 G HA2 -0.309 3.296 3.960 -0.591 0.000 0.260 373 G HA3 -0.309 3.296 3.960 -0.591 0.000 0.260 373 G C 0.413 175.199 174.900 -0.190 0.000 0.987 373 G CA 0.339 45.253 45.100 -0.311 0.000 0.625 373 G HN 1.202 nan 8.290 nan 0.000 0.532 374 S N -0.129 115.524 115.700 -0.079 0.000 2.580 374 S HA 0.391 4.506 4.470 -0.591 0.000 0.266 374 S C 1.402 175.921 174.600 -0.135 0.000 1.354 374 S CA 0.813 58.973 58.200 -0.065 0.000 1.008 374 S CB 1.544 64.746 63.200 0.003 0.000 0.898 374 S HN 0.550 nan 8.310 nan 0.000 0.555 375 K N 0.846 121.189 120.400 -0.095 0.000 2.057 375 K HA -0.114 3.851 4.320 -0.591 0.000 0.207 375 K C 2.313 178.841 176.600 -0.121 0.000 1.049 375 K CA 1.259 57.481 56.287 -0.107 0.000 0.931 375 K CB -0.919 31.543 32.500 -0.063 0.000 0.714 375 K HN 0.770 nan 8.250 nan 0.000 0.440 376 A N 0.838 123.610 122.820 -0.080 0.000 1.883 376 A HA -0.266 3.700 4.320 -0.591 0.000 0.217 376 A C 2.045 179.453 177.584 -0.293 0.000 1.186 376 A CA 1.983 53.984 52.037 -0.060 0.000 0.624 376 A CB -1.098 17.955 19.000 0.088 0.000 0.822 376 A HN 0.670 nan 8.150 nan 0.000 0.444 377 H N -1.374 117.264 119.070 -0.720 0.000 2.267 377 H HA -0.164 4.037 4.556 -0.591 0.000 0.297 377 H C 2.098 177.028 175.328 -0.663 0.000 1.080 377 H CA 1.688 56.953 56.048 -1.304 0.000 1.278 377 H CB -0.099 29.103 29.762 -0.934 0.000 1.365 377 H HN 0.336 nan 8.280 nan 0.000 0.489 378 M N 0.912 120.250 119.600 -0.437 0.000 2.117 378 M HA -0.152 3.973 4.480 -0.591 0.000 0.262 378 M C 1.726 177.910 176.300 -0.193 0.000 1.065 378 M CA 1.155 56.242 55.300 -0.355 0.000 1.114 378 M CB -0.793 31.629 32.600 -0.297 0.000 1.361 378 M HN 0.365 nan 8.290 nan 0.000 0.408 379 D N -0.164 120.146 120.400 -0.151 0.000 2.084 379 D HA -0.162 4.123 4.640 -0.591 0.000 0.194 379 D C 2.086 178.360 176.300 -0.044 0.000 0.990 379 D CA 1.237 55.190 54.000 -0.079 0.000 0.826 379 D CB -0.321 40.450 40.800 -0.049 0.000 0.971 379 D HN 0.141 nan 8.370 nan 0.000 0.453 380 R N 0.661 121.137 120.500 -0.041 0.000 2.091 380 R HA -0.108 3.878 4.340 -0.591 0.000 0.238 380 R C 2.117 178.444 176.300 0.046 0.000 1.136 380 R CA 0.836 56.961 56.100 0.042 0.000 0.959 380 R CB -1.047 29.334 30.300 0.135 0.000 0.856 380 R HN 0.148 nan 8.270 nan 0.000 0.437 381 L N 0.778 122.008 121.223 0.011 0.000 2.012 381 L HA -0.127 3.859 4.340 -0.591 0.000 0.210 381 L C 2.111 179.051 176.870 0.116 0.000 1.073 381 L CA 2.220 57.107 54.840 0.077 0.000 0.748 381 L CB -0.847 41.219 42.059 0.011 0.000 0.891 381 L HN 0.294 nan 8.230 nan 0.000 0.431 382 E N -0.309 119.901 120.200 0.016 0.000 2.106 382 E HA -0.244 3.751 4.350 -0.591 0.000 0.192 382 E C 2.137 178.720 176.600 -0.028 0.000 0.984 382 E CA 1.455 57.838 56.400 -0.029 0.000 0.806 382 E CB -0.189 29.476 29.700 -0.058 0.000 0.750 382 E HN 0.608 nan 8.360 nan 0.000 0.458 383 E N -0.383 119.817 120.200 0.000 0.000 2.058 383 E HA -0.171 3.824 4.350 -0.591 0.000 0.194 383 E C 1.946 178.558 176.600 0.020 0.000 0.997 383 E CA 1.733 58.140 56.400 0.013 0.000 0.801 383 E CB 0.013 29.735 29.700 0.037 0.000 0.746 383 E HN 0.193 nan 8.360 nan 0.000 0.450 384 V N 2.257 122.192 119.914 0.035 0.000 2.358 384 V HA -0.260 3.505 4.120 -0.591 0.000 0.246 384 V C 2.519 178.610 176.094 -0.005 0.000 1.047 384 V CA 1.872 64.166 62.300 -0.010 0.000 1.035 384 V CB -0.886 30.853 31.823 -0.140 0.000 0.658 384 V HN 0.436 nan 8.190 nan 0.000 0.452 385 N N 0.641 119.342 118.700 0.000 0.000 2.069 385 N HA -0.226 4.159 4.740 -0.591 0.000 0.191 385 N C 1.853 177.218 175.510 -0.241 0.000 1.031 385 N CA 1.528 54.365 53.050 -0.356 0.000 0.852 385 N CB -0.097 37.984 38.487 -0.675 0.000 1.018 385 N HN 0.272 nan 8.380 nan 0.000 0.423 386 K N 1.223 121.537 120.400 -0.143 0.000 2.211 386 K HA -0.075 3.890 4.320 -0.591 0.000 0.203 386 K C 1.831 178.406 176.600 -0.042 0.000 1.050 386 K CA 0.540 56.770 56.287 -0.094 0.000 0.945 386 K CB -0.251 32.210 32.500 -0.065 0.000 0.732 386 K HN 0.476 nan 8.250 nan 0.000 0.451 387 E N 0.424 120.619 120.200 -0.007 0.000 2.107 387 E HA -0.067 3.929 4.350 -0.591 0.000 0.191 387 E C 1.934 178.569 176.600 0.059 0.000 0.982 387 E CA 0.552 56.979 56.400 0.045 0.000 0.809 387 E CB 0.098 29.858 29.700 0.100 0.000 0.756 387 E HN 0.202 nan 8.360 nan 0.000 0.459 388 I N 0.988 121.588 120.570 0.048 0.000 2.286 388 I HA -0.192 3.623 4.170 -0.591 0.000 0.245 388 I C 2.341 178.471 176.117 0.021 0.000 1.104 388 I CA 0.742 62.085 61.300 0.072 0.000 1.397 388 I CB -0.219 37.837 38.000 0.095 0.000 1.072 388 I HN 0.055 nan 8.210 nan 0.000 0.417 389 E N 0.351 120.531 120.200 -0.033 0.000 2.118 389 E HA -0.224 3.771 4.350 -0.591 0.000 0.195 389 E C 2.270 178.858 176.600 -0.020 0.000 0.992 389 E CA 1.664 58.037 56.400 -0.045 0.000 0.804 389 E CB -0.101 29.548 29.700 -0.086 0.000 0.741 389 E HN 0.374 nan 8.360 nan 0.000 0.458 390 S N -0.241 115.453 115.700 -0.010 0.000 2.412 390 S HA -0.062 4.053 4.470 -0.591 0.000 0.223 390 S C 2.055 176.662 174.600 0.011 0.000 1.048 390 S CA 1.479 59.678 58.200 -0.001 0.000 0.954 390 S CB -0.003 63.196 63.200 -0.001 0.000 0.840 390 S HN 0.362 nan 8.310 nan 0.000 0.503 391 T N -0.946 113.624 114.554 0.026 0.000 3.060 391 T HA 0.196 4.191 4.350 -0.591 0.000 0.249 391 T C 1.091 175.811 174.700 0.035 0.000 1.079 391 T CA 1.216 63.335 62.100 0.031 0.000 1.013 391 T CB -0.177 68.717 68.868 0.043 0.000 0.975 391 T HN 1.181 nan 8.240 nan 0.000 0.518 392 S N -1.298 114.428 115.700 0.043 0.000 3.084 392 S HA -0.194 3.921 4.470 -0.591 0.000 0.277 392 S C 0.272 174.916 174.600 0.073 0.000 1.295 392 S CA 1.415 59.644 58.200 0.048 0.000 1.170 392 S CB -2.697 60.519 63.200 0.027 0.000 1.412 392 S HN 1.113 nan 8.310 nan 0.000 0.669 393 T N -0.447 114.170 114.554 0.105 0.000 2.649 393 T HA 0.665 4.660 4.350 -0.591 0.000 0.305 393 T C -1.792 173.063 174.700 0.258 0.000 1.409 393 T CA 0.052 62.237 62.100 0.142 0.000 1.021 393 T CB 1.144 70.024 68.868 0.020 0.000 1.726 393 T HN 1.612 nan 8.240 nan 0.000 0.475 394 Y N -0.685 119.625 120.300 0.016 0.000 2.713 394 Y HA 0.768 4.965 4.550 -0.589 0.000 0.335 394 Y C -1.839 174.079 175.900 0.030 0.000 1.222 394 Y CA -1.224 56.898 58.100 0.036 0.000 1.061 394 Y CB 0.907 39.409 38.460 0.070 0.000 1.314 394 Y HN 0.416 nan 8.280 nan 0.000 0.453 395 Q N 2.176 122.015 119.800 0.064 0.000 2.333 395 Q HA 0.408 4.393 4.340 -0.591 0.000 0.267 395 Q C -1.197 174.842 176.000 0.066 0.000 1.012 395 Q CA -0.982 54.803 55.803 -0.030 0.000 0.824 395 Q CB 2.852 31.608 28.738 0.030 0.000 1.290 395 Q HN 0.631 nan 8.270 nan 0.000 0.449 396 L N 2.060 123.281 121.223 -0.004 0.000 2.417 396 L HA 0.231 4.217 4.340 -0.591 0.000 0.268 396 L C 0.691 177.595 176.870 0.056 0.000 1.158 396 L CA 0.155 55.044 54.840 0.080 0.000 0.819 396 L CB 0.116 42.198 42.059 0.039 0.000 1.112 396 L HN 0.308 nan 8.230 nan 0.000 0.458 397 K N 1.712 122.141 120.400 0.048 0.000 2.168 397 K HA 0.058 4.023 4.320 -0.591 0.000 0.258 397 K C 0.729 177.315 176.600 -0.024 0.000 1.010 397 K CA -0.426 55.868 56.287 0.011 0.000 0.929 397 K CB 0.534 33.029 32.500 -0.009 0.000 0.998 397 K HN 0.374 nan 8.250 nan 0.000 0.479 398 D N 0.675 121.063 120.400 -0.019 0.000 2.133 398 D HA -0.168 4.117 4.640 -0.591 0.000 0.195 398 D C 1.662 177.942 176.300 -0.033 0.000 0.997 398 D CA 2.166 56.148 54.000 -0.030 0.000 0.840 398 D CB -0.232 40.557 40.800 -0.018 0.000 0.947 398 D HN 0.746 nan 8.370 nan 0.000 0.452 399 T N -1.162 113.372 114.554 -0.034 0.000 2.746 399 T HA -0.149 3.846 4.350 -0.591 0.000 0.267 399 T C 1.798 176.444 174.700 -0.091 0.000 1.039 399 T CA 1.230 63.320 62.100 -0.017 0.000 1.142 399 T CB -0.396 68.485 68.868 0.022 0.000 0.866 399 T HN 0.216 nan 8.240 nan 0.000 0.444 400 E N 0.746 120.791 120.200 -0.258 0.000 2.106 400 E HA 0.041 4.036 4.350 -0.591 0.000 0.192 400 E C 2.064 178.730 176.600 0.110 0.000 0.984 400 E CA 0.751 57.005 56.400 -0.244 0.000 0.806 400 E CB -0.269 29.337 29.700 -0.158 0.000 0.750 400 E HN 0.313 nan 8.360 nan 0.000 0.458 401 L N 1.081 122.304 121.223 0.000 0.000 1.994 401 L HA -0.161 3.824 4.340 -0.591 0.000 0.208 401 L C 2.041 178.888 176.870 -0.038 0.000 1.071 401 L CA 1.571 56.365 54.840 -0.077 0.000 0.745 401 L CB -0.222 41.750 42.059 -0.145 0.000 0.892 401 L HN 0.116 nan 8.230 nan 0.000 0.431 402 I N -1.580 118.994 120.570 0.007 0.000 2.163 402 I HA -0.360 3.455 4.170 -0.591 0.000 0.243 402 I C 2.446 178.657 176.117 0.158 0.000 1.085 402 I CA 1.901 63.225 61.300 0.039 0.000 1.347 402 I CB -0.596 37.428 38.000 0.040 0.000 1.044 402 I HN 0.371 nan 8.210 nan 0.000 0.408 403 Y N 1.786 122.168 120.300 0.138 0.000 2.224 403 Y HA -0.186 4.009 4.550 -0.591 0.000 0.289 403 Y C 2.354 178.453 175.900 0.332 0.000 1.146 403 Y CA 1.641 59.904 58.100 0.273 0.000 1.182 403 Y CB -0.685 37.939 38.460 0.274 0.000 0.983 403 Y HN 0.073 nan 8.280 nan 0.000 0.524 404 G N -0.121 108.858 108.800 0.298 0.000 2.404 404 G HA2 -0.239 3.367 3.960 -0.591 0.000 0.215 404 G HA3 -0.239 3.367 3.960 -0.591 0.000 0.215 404 G C 1.814 176.677 174.900 -0.061 0.000 1.174 404 G CA 0.934 46.102 45.100 0.113 0.000 0.780 404 G HN 0.598 nan 8.290 nan 0.000 0.537 405 A N 0.799 123.572 122.820 -0.078 0.000 1.902 405 A HA 0.005 3.970 4.320 -0.591 0.000 0.217 405 A C 2.300 179.918 177.584 0.057 0.000 1.181 405 A CA 1.957 53.938 52.037 -0.094 0.000 0.623 405 A CB -0.350 18.599 19.000 -0.084 0.000 0.818 405 A HN 0.373 nan 8.150 nan 0.000 0.443 406 K N -1.369 119.113 120.400 0.136 0.000 2.097 406 K HA -0.165 3.800 4.320 -0.591 0.000 0.206 406 K C 1.896 178.590 176.600 0.158 0.000 1.049 406 K CA 1.710 58.159 56.287 0.270 0.000 0.933 406 K CB -0.289 32.394 32.500 0.304 0.000 0.717 406 K HN 0.633 nan 8.250 nan 0.000 0.442 407 H N -0.216 118.800 119.070 -0.090 0.000 2.495 407 H HA 0.068 4.269 4.556 -0.592 0.000 0.287 407 H C 1.804 177.022 175.328 -0.182 0.000 1.033 407 H CA 1.014 56.908 56.048 -0.257 0.000 1.307 407 H CB 0.008 29.511 29.762 -0.431 0.000 1.401 407 H HN 0.242 nan 8.280 nan 0.000 0.555 408 A N 0.205 122.964 122.820 -0.103 0.000 1.930 408 A HA -0.183 3.782 4.320 -0.591 0.000 0.217 408 A C 1.991 179.614 177.584 0.065 0.000 1.175 408 A CA 1.303 53.184 52.037 -0.260 0.000 0.627 408 A CB -0.779 17.705 19.000 -0.859 0.000 0.815 408 A HN 0.583 nan 8.150 nan 0.000 0.443 409 W N 0.884 122.194 121.300 0.017 0.000 2.407 409 W HA -0.055 4.253 4.660 -0.587 0.000 0.305 409 W C 2.284 178.752 176.519 -0.084 0.000 1.196 409 W CA 1.294 58.673 57.345 0.057 0.000 1.311 409 W CB -0.678 28.802 29.460 0.033 0.000 1.135 409 W HN 0.347 nan 8.180 nan 0.000 0.514 410 R N 0.375 120.777 120.500 -0.164 0.000 2.127 410 R HA -0.191 3.795 4.340 -0.591 0.000 0.238 410 R C 1.430 177.540 176.300 -0.316 0.000 1.134 410 R CA 1.828 57.583 56.100 -0.576 0.000 0.975 410 R CB -0.476 29.061 30.300 -1.272 0.000 0.865 410 R HN 0.086 nan 8.270 nan 0.000 0.447 411 N N 0.127 118.718 118.700 -0.181 0.000 2.398 411 N HA 0.029 4.415 4.740 -0.591 0.000 0.188 411 N C -0.422 175.051 175.510 -0.062 0.000 1.122 411 N CA 0.570 53.547 53.050 -0.121 0.000 0.866 411 N CB 0.587 39.017 38.487 -0.095 0.000 0.970 411 N HN 0.147 nan 8.380 nan 0.000 0.462 412 A N 1.091 123.924 122.820 0.021 0.000 2.545 412 A HA 0.159 4.124 4.320 -0.591 0.000 0.297 412 A C 1.405 178.975 177.584 -0.022 0.000 1.340 412 A CA -0.199 51.852 52.037 0.024 0.000 1.016 412 A CB -0.291 18.773 19.000 0.108 0.000 1.122 412 A HN 0.278 nan 8.150 nan 0.000 0.537 413 S N 2.547 118.195 115.700 -0.087 0.000 2.469 413 S HA -0.165 3.950 4.470 -0.591 0.000 0.238 413 S C 1.438 175.992 174.600 -0.077 0.000 0.998 413 S CA 1.205 59.354 58.200 -0.085 0.000 0.957 413 S CB -0.198 62.920 63.200 -0.137 0.000 0.764 413 S HN 0.760 nan 8.310 nan 0.000 0.514 414 R N -0.494 119.931 120.500 -0.125 0.000 2.334 414 R HA 0.280 4.266 4.340 -0.591 0.000 0.216 414 R C 0.152 176.462 176.300 0.017 0.000 0.905 414 R CA -0.025 56.024 56.100 -0.086 0.000 1.064 414 R CB 0.035 30.085 30.300 -0.416 0.000 1.046 414 R HN 0.436 nan 8.270 nan 0.000 0.508 415 C N 0.555 119.848 119.300 -0.012 0.000 2.325 415 C HA 0.225 4.331 4.460 -0.591 0.000 0.347 415 C C 1.892 176.834 174.990 -0.080 0.000 1.263 415 C CA -0.642 58.393 59.018 0.027 0.000 1.806 415 C CB 0.670 28.493 27.740 0.138 0.000 2.405 415 C HN 0.270 nan 8.230 nan 0.000 0.537 416 V N 5.882 125.712 119.914 -0.141 0.000 3.406 416 V HA 0.219 3.984 4.120 -0.591 0.000 0.263 416 V C 1.739 177.870 176.094 0.061 0.000 1.172 416 V CA 2.007 64.125 62.300 -0.304 0.000 1.140 416 V CB -0.088 31.595 31.823 -0.233 0.000 0.784 416 V HN 1.075 nan 8.190 nan 0.000 0.467 417 G N -0.544 108.317 108.800 0.102 0.000 3.448 417 G HA2 0.084 3.689 3.960 -0.591 0.000 0.261 417 G HA3 0.084 3.689 3.960 -0.591 0.000 0.261 417 G C 1.105 176.042 174.900 0.062 0.000 1.173 417 G CA -0.395 44.777 45.100 0.121 0.000 0.835 417 G HN 0.431 nan 8.290 nan 0.000 0.534 418 R N -0.091 120.389 120.500 -0.034 0.000 2.357 418 R HA 0.161 4.146 4.340 -0.591 0.000 0.202 418 R C 1.897 177.678 176.300 -0.865 0.000 1.047 418 R CA 0.019 55.812 56.100 -0.512 0.000 1.034 418 R CB -0.097 29.994 30.300 -0.348 0.000 0.875 418 R HN 0.457 nan 8.270 nan 0.000 0.473 419 I N 0.758 120.970 120.570 -0.597 0.000 2.756 419 I HA -0.218 3.598 4.170 -0.591 0.000 0.262 419 I C 1.156 177.109 176.117 -0.273 0.000 1.225 419 I CA 1.196 62.258 61.300 -0.395 0.000 1.472 419 I CB 0.207 38.169 38.000 -0.062 0.000 1.094 419 I HN 0.201 nan 8.210 nan 0.000 0.454 420 Q N 0.564 120.149 119.800 -0.359 0.000 2.360 420 Q HA -0.091 3.894 4.340 -0.591 0.000 0.202 420 Q C 1.639 177.157 176.000 -0.803 0.000 0.915 420 Q CA 0.364 55.954 55.803 -0.355 0.000 0.943 420 Q CB -0.211 28.492 28.738 -0.058 0.000 1.064 420 Q HN 0.774 nan 8.270 nan 0.000 0.511 421 W N 1.463 121.972 121.300 -1.317 0.000 2.290 421 W HA -0.270 4.035 4.660 -0.592 0.000 0.311 421 W C 1.371 177.539 176.519 -0.585 0.000 1.238 421 W CA 1.746 58.195 57.345 -1.493 0.000 1.255 421 W CB -1.371 27.392 29.460 -1.161 0.000 1.145 421 W HN 0.184 nan 8.180 nan 0.000 0.506 422 S N 0.918 115.662 115.700 -1.592 0.000 2.515 422 S HA -0.056 4.060 4.470 -0.591 0.000 0.231 422 S C 1.421 175.706 174.600 -0.524 0.000 0.987 422 S CA 0.962 58.380 58.200 -1.304 0.000 0.936 422 S CB -0.493 61.814 63.200 -1.488 0.000 0.766 422 S HN 0.415 nan 8.310 nan 0.000 0.528 423 K N 0.762 120.962 120.400 -0.333 0.000 2.458 423 K HA 0.292 4.257 4.320 -0.591 0.000 0.194 423 K C -0.083 176.538 176.600 0.036 0.000 1.024 423 K CA -0.347 55.877 56.287 -0.106 0.000 1.108 423 K CB -0.162 32.317 32.500 -0.034 0.000 0.846 423 K HN 0.297 nan 8.250 nan 0.000 0.518 424 L N 2.255 123.543 121.223 0.108 0.000 2.513 424 L HA -0.036 3.949 4.340 -0.591 0.000 0.272 424 L C -0.016 176.838 176.870 -0.028 0.000 1.187 424 L CA 0.350 55.280 54.840 0.150 0.000 0.895 424 L CB 0.375 42.599 42.059 0.275 0.000 1.147 424 L HN 0.040 nan 8.230 nan 0.000 0.483 425 Q N 3.976 123.711 119.800 -0.108 0.000 2.314 425 Q HA 0.400 4.386 4.340 -0.591 0.000 0.257 425 Q C -1.365 174.295 176.000 -0.568 0.000 0.975 425 Q CA -0.185 55.397 55.803 -0.369 0.000 0.933 425 Q CB 1.009 29.470 28.738 -0.462 0.000 1.195 425 Q HN 0.526 nan 8.270 nan 0.000 0.426 426 V N 5.932 125.527 119.914 -0.532 0.000 2.394 426 V HA 0.429 4.194 4.120 -0.591 0.000 0.282 426 V C -0.653 175.100 176.094 -0.569 0.000 1.031 426 V CA -0.530 61.507 62.300 -0.439 0.000 0.881 426 V CB 0.523 32.208 31.823 -0.230 0.000 0.982 426 V HN 0.637 nan 8.190 nan 0.000 0.451 427 F N 2.521 122.354 119.950 -0.194 0.000 2.388 427 F HA 0.374 4.551 4.527 -0.584 0.000 0.358 427 F C 0.413 176.056 175.800 -0.262 0.000 1.122 427 F CA -1.160 56.721 58.000 -0.198 0.000 1.056 427 F CB 1.182 40.080 39.000 -0.169 0.000 1.155 427 F HN 0.430 nan 8.300 nan 0.000 0.461 428 D N 3.281 123.653 120.400 -0.046 0.000 2.374 428 D HA 0.341 4.627 4.640 -0.591 0.000 0.240 428 D C 0.201 176.334 176.300 -0.279 0.000 1.229 428 D CA 0.165 54.065 54.000 -0.166 0.000 0.895 428 D CB 1.043 41.787 40.800 -0.094 0.000 1.046 428 D HN 0.609 nan 8.370 nan 0.000 0.498 429 A N 4.599 127.075 122.820 -0.572 0.000 2.610 429 A HA 0.155 4.120 4.320 -0.591 0.000 0.286 429 A C 1.595 178.895 177.584 -0.473 0.000 1.306 429 A CA -0.397 51.063 52.037 -0.963 0.000 0.942 429 A CB -0.007 17.916 19.000 -1.795 0.000 1.112 429 A HN 0.531 nan 8.150 nan 0.000 0.527 430 R N 0.561 120.905 120.500 -0.261 0.000 2.316 430 R HA -0.075 3.910 4.340 -0.591 0.000 0.202 430 R C 0.671 176.924 176.300 -0.078 0.000 1.029 430 R CA 1.159 57.172 56.100 -0.143 0.000 1.018 430 R CB 0.060 30.322 30.300 -0.063 0.000 0.888 430 R HN 0.668 nan 8.270 nan 0.000 0.471 431 D N -0.703 119.681 120.400 -0.027 0.000 2.339 431 D HA -0.053 4.232 4.640 -0.591 0.000 0.217 431 D C 0.279 176.654 176.300 0.126 0.000 1.050 431 D CA -0.268 53.768 54.000 0.060 0.000 0.856 431 D CB -0.479 40.380 40.800 0.098 0.000 0.922 431 D HN -0.024 nan 8.370 nan 0.000 0.518 432 C N 1.369 120.736 119.300 0.112 0.000 2.644 432 C HA 0.416 4.521 4.460 -0.591 0.000 0.417 432 C C 1.877 177.023 174.990 0.260 0.000 1.304 432 C CA 0.827 59.992 59.018 0.246 0.000 2.035 432 C CB 0.040 27.963 27.740 0.305 0.000 2.673 432 C HN 0.577 nan 8.230 nan 0.000 0.602 433 T N 0.091 114.842 114.554 0.328 0.000 2.992 433 T HA 0.243 4.238 4.350 -0.591 0.000 0.255 433 T C 0.366 175.245 174.700 0.298 0.000 0.938 433 T CA 0.610 62.925 62.100 0.358 0.000 0.895 433 T CB -0.113 68.890 68.868 0.226 0.000 1.221 433 T HN 0.845 nan 8.240 nan 0.000 0.512 434 T N -1.562 113.146 114.554 0.257 0.000 2.907 434 T HA 0.816 4.811 4.350 -0.591 0.000 0.290 434 T C 1.431 176.226 174.700 0.159 0.000 1.066 434 T CA -0.200 62.007 62.100 0.178 0.000 1.012 434 T CB 1.517 70.495 68.868 0.184 0.000 1.184 434 T HN 0.108 nan 8.240 nan 0.000 0.522 435 A N -0.095 122.799 122.820 0.123 0.000 1.969 435 A HA -0.001 3.965 4.320 -0.591 0.000 0.218 435 A C 1.999 179.574 177.584 -0.015 0.000 1.169 435 A CA 1.628 53.707 52.037 0.069 0.000 0.635 435 A CB -1.416 17.678 19.000 0.156 0.000 0.810 435 A HN 1.002 nan 8.150 nan 0.000 0.445 436 H N -0.739 118.402 119.070 0.118 0.000 2.389 436 H HA -0.001 5.415 4.556 1.434 0.000 0.299 436 H C 2.343 177.688 175.328 0.028 0.000 1.081 436 H CA 1.561 57.644 56.048 0.058 0.000 1.345 436 H CB -0.185 29.689 29.762 0.188 0.000 1.393 436 H HN 0.480 nan 8.280 nan 0.000 0.520 437 G N -0.255 108.667 108.800 0.203 0.000 2.422 437 G HA2 -0.230 3.376 3.960 -0.591 0.000 0.218 437 G HA3 -0.230 3.376 3.960 -0.591 0.000 0.218 437 G C 1.587 176.638 174.900 0.251 0.000 1.140 437 G CA 0.759 45.982 45.100 0.204 0.000 0.775 437 G HN 0.295 nan 8.290 nan 0.000 0.545 438 M N -0.560 119.125 119.600 0.141 0.000 2.132 438 M HA 0.089 4.214 4.480 -0.591 0.000 0.263 438 M C 2.276 178.596 176.300 0.033 0.000 1.065 438 M CA 1.075 56.405 55.300 0.051 0.000 1.122 438 M CB -0.345 32.077 32.600 -0.297 0.000 1.365 438 M HN 0.305 nan 8.290 nan 0.000 0.411 439 F N 1.403 121.136 119.950 -0.362 0.000 2.095 439 F HA -0.302 3.958 4.527 -0.445 0.000 0.298 439 F C 2.130 177.814 175.800 -0.193 0.000 1.104 439 F CA 1.995 59.705 58.000 -0.484 0.000 1.232 439 F CB -0.255 38.058 39.000 -1.145 0.000 0.987 439 F HN 0.175 nan 8.300 nan 0.000 0.475 440 N N -0.353 118.176 118.700 -0.285 0.000 2.069 440 N HA -0.268 4.117 4.740 -0.591 0.000 0.191 440 N C 1.813 177.158 175.510 -0.276 0.000 1.031 440 N CA 2.143 54.995 53.050 -0.330 0.000 0.852 440 N CB -0.814 37.566 38.487 -0.179 0.000 1.018 440 N HN 0.490 nan 8.380 nan 0.000 0.423 441 Y N 0.352 120.599 120.300 -0.088 0.000 2.181 441 Y HA -0.058 4.133 4.550 -0.598 0.000 0.288 441 Y C 2.192 178.039 175.900 -0.088 0.000 1.146 441 Y CA 1.132 59.198 58.100 -0.058 0.000 1.164 441 Y CB -0.086 38.443 38.460 0.114 0.000 0.982 441 Y HN 0.125 nan 8.280 nan 0.000 0.515 442 I N -1.530 119.102 120.570 0.104 0.000 2.252 442 I HA -0.351 3.464 4.170 -0.591 0.000 0.245 442 I C 2.272 178.312 176.117 -0.128 0.000 1.102 442 I CA 0.894 62.192 61.300 -0.003 0.000 1.385 442 I CB -0.495 37.498 38.000 -0.012 0.000 1.064 442 I HN 0.308 nan 8.210 nan 0.000 0.414 443 C N 0.792 119.895 119.300 -0.328 0.000 2.429 443 C HA -0.140 3.965 4.460 -0.591 0.000 0.277 443 C C 2.605 177.493 174.990 -0.170 0.000 1.262 443 C CA 0.854 59.682 59.018 -0.316 0.000 1.733 443 C CB -1.440 25.988 27.740 -0.520 0.000 2.010 443 C HN 0.551 nan 8.230 nan 0.000 0.483 444 N N -0.093 118.492 118.700 -0.191 0.000 2.166 444 N HA -0.133 4.252 4.740 -0.591 0.000 0.186 444 N C 1.446 176.871 175.510 -0.141 0.000 1.019 444 N CA 1.445 54.380 53.050 -0.191 0.000 0.856 444 N CB -0.788 37.519 38.487 -0.301 0.000 0.993 444 N HN 0.771 nan 8.380 nan 0.000 0.426 445 H N 0.244 119.183 119.070 -0.219 0.000 2.293 445 H HA 0.005 4.207 4.556 -0.590 0.000 0.300 445 H C 1.854 177.217 175.328 0.058 0.000 1.082 445 H CA 1.525 57.522 56.048 -0.085 0.000 1.308 445 H CB 0.047 29.804 29.762 -0.008 0.000 1.375 445 H HN -0.108 nan 8.280 nan 0.000 0.495 446 V N 1.144 121.214 119.914 0.260 0.000 2.332 446 V HA -0.282 3.483 4.120 -0.591 0.000 0.248 446 V C 2.516 178.689 176.094 0.131 0.000 1.055 446 V CA 2.311 64.720 62.300 0.183 0.000 1.038 446 V CB -0.554 31.298 31.823 0.048 0.000 0.651 446 V HN 0.438 nan 8.190 nan 0.000 0.450 447 K N -1.084 119.361 120.400 0.075 0.000 2.057 447 K HA -0.229 3.736 4.320 -0.591 0.000 0.206 447 K C 2.266 178.908 176.600 0.070 0.000 1.050 447 K CA 1.892 58.209 56.287 0.049 0.000 0.935 447 K CB -0.320 32.188 32.500 0.013 0.000 0.715 447 K HN 0.532 nan 8.250 nan 0.000 0.439 448 Y N 0.801 121.104 120.300 0.005 0.000 2.145 448 Y HA -0.211 3.984 4.550 -0.593 0.000 0.286 448 Y C 2.001 177.951 175.900 0.084 0.000 1.145 448 Y CA 1.830 59.959 58.100 0.048 0.000 1.148 448 Y CB -0.447 38.058 38.460 0.074 0.000 0.981 448 Y HN 0.147 nan 8.280 nan 0.000 0.507 449 A N -0.806 122.113 122.820 0.166 0.000 1.898 449 A HA -0.153 3.812 4.320 -0.591 0.000 0.216 449 A C 2.205 179.823 177.584 0.058 0.000 1.181 449 A CA 2.180 54.289 52.037 0.120 0.000 0.620 449 A CB -1.289 17.856 19.000 0.240 0.000 0.819 449 A HN 0.519 nan 8.150 nan 0.000 0.442 450 T N -0.396 114.200 114.554 0.069 0.000 2.737 450 T HA -0.120 3.875 4.350 -0.591 0.000 0.265 450 T C 1.018 175.717 174.700 -0.003 0.000 1.038 450 T CA 1.039 63.174 62.100 0.059 0.000 1.144 450 T CB -0.539 68.367 68.868 0.063 0.000 0.866 450 T HN 0.737 nan 8.240 nan 0.000 0.434 451 N N 1.027 119.693 118.700 -0.056 0.000 2.714 451 N HA -0.269 4.117 4.740 -0.591 0.000 0.252 451 N C -0.497 174.981 175.510 -0.053 0.000 1.014 451 N CA 0.454 53.448 53.050 -0.094 0.000 0.735 451 N CB -0.632 37.760 38.487 -0.159 0.000 0.924 451 N HN 0.483 nan 8.380 nan 0.000 0.540 452 K N -2.727 117.656 120.400 -0.029 0.000 3.193 452 K HA -0.274 3.691 4.320 -0.591 0.000 0.294 452 K C 0.959 177.543 176.600 -0.027 0.000 1.185 452 K CA 1.020 57.293 56.287 -0.024 0.000 0.866 452 K CB -1.782 30.701 32.500 -0.029 0.000 1.227 452 K HN 0.856 nan 8.250 nan 0.000 0.467 453 G N 0.731 109.520 108.800 -0.017 0.000 2.284 453 G HA2 -0.268 3.337 3.960 -0.591 0.000 0.201 453 G HA3 -0.268 3.337 3.960 -0.591 0.000 0.201 453 G C -0.191 174.692 174.900 -0.028 0.000 0.998 453 G CA 0.060 45.150 45.100 -0.016 0.000 0.651 453 G HN 0.398 nan 8.290 nan 0.000 0.489 454 N N 1.278 119.949 118.700 -0.049 0.000 3.083 454 N HA 0.448 4.833 4.740 -0.591 0.000 0.260 454 N C 0.115 175.586 175.510 -0.064 0.000 1.163 454 N CA -0.666 52.335 53.050 -0.081 0.000 1.060 454 N CB -0.037 38.400 38.487 -0.083 0.000 1.345 454 N HN 0.110 nan 8.380 nan 0.000 0.515 455 L N 2.449 123.658 121.223 -0.024 0.000 2.514 455 L HA 0.066 4.051 4.340 -0.591 0.000 0.280 455 L C 0.635 177.605 176.870 0.167 0.000 1.223 455 L CA 0.987 55.887 54.840 0.100 0.000 0.864 455 L CB 0.250 42.466 42.059 0.261 0.000 1.118 455 L HN 0.383 nan 8.230 nan 0.000 0.494 456 R N 1.546 122.154 120.500 0.180 0.000 2.561 456 R HA 0.465 4.450 4.340 -0.591 0.000 0.297 456 R C -0.579 175.880 176.300 0.265 0.000 0.969 456 R CA -0.688 55.545 56.100 0.221 0.000 0.879 456 R CB 1.653 31.953 30.300 -0.001 0.000 1.178 456 R HN 0.572 nan 8.270 nan 0.000 0.445 457 S N 1.374 117.239 115.700 0.275 0.000 2.562 457 S HA 0.488 4.604 4.470 -0.591 0.000 0.281 457 S C -0.176 174.469 174.600 0.075 0.000 1.333 457 S CA -0.199 58.053 58.200 0.088 0.000 1.052 457 S CB 1.220 64.417 63.200 -0.004 0.000 0.884 457 S HN 0.719 nan 8.310 nan 0.000 0.506 458 A N 2.069 124.882 122.820 -0.011 0.000 2.601 458 A HA 0.812 4.778 4.320 -0.591 0.000 0.291 458 A C -1.360 176.226 177.584 0.002 0.000 1.075 458 A CA -0.669 51.306 52.037 -0.103 0.000 0.671 458 A CB 1.090 19.988 19.000 -0.169 0.000 1.277 458 A HN 0.799 nan 8.150 nan 0.000 0.417 459 I N 0.050 120.628 120.570 0.014 0.000 2.802 459 I HA 0.706 4.521 4.170 -0.591 0.000 0.298 459 I C -1.163 175.066 176.117 0.187 0.000 1.176 459 I CA -0.111 61.319 61.300 0.217 0.000 1.025 459 I CB 2.481 40.560 38.000 0.132 0.000 1.243 459 I HN 0.600 nan 8.210 nan 0.000 0.424 460 T N 7.575 122.250 114.554 0.201 0.000 2.809 460 T HA 0.572 4.568 4.350 -0.591 0.000 0.284 460 T C -0.499 173.994 174.700 -0.346 0.000 0.992 460 T CA -0.232 61.840 62.100 -0.046 0.000 0.957 460 T CB 0.947 69.793 68.868 -0.037 0.000 0.942 460 T HN 0.297 nan 8.240 nan 0.000 0.439 461 I N 4.069 124.360 120.570 -0.464 0.000 2.330 461 I HA 0.419 4.234 4.170 -0.591 0.000 0.289 461 I C -0.458 175.322 176.117 -0.562 0.000 1.001 461 I CA -0.669 60.362 61.300 -0.448 0.000 1.193 461 I CB 0.684 38.400 38.000 -0.474 0.000 1.345 461 I HN 0.453 nan 8.210 nan 0.000 0.461 462 F N 6.637 126.500 119.950 -0.145 0.000 2.368 462 F HA 0.443 4.622 4.527 -0.581 0.000 0.315 462 F C -1.851 173.813 175.800 -0.227 0.000 1.145 462 F CA -2.345 55.489 58.000 -0.276 0.000 1.095 462 F CB -0.169 38.684 39.000 -0.244 0.000 1.286 462 F HN 0.227 nan 8.300 nan 0.000 0.530 463 P HA -0.032 nan 4.420 nan 0.000 0.264 463 P C -0.965 176.288 177.300 -0.078 0.000 1.179 463 P CA -0.037 62.904 63.100 -0.266 0.000 0.763 463 P CB 0.208 31.577 31.700 -0.551 0.000 0.806 464 Q N 2.780 122.485 119.800 -0.158 0.000 2.443 464 Q HA 0.179 4.164 4.340 -0.591 0.000 0.232 464 Q C 0.138 176.016 176.000 -0.204 0.000 1.026 464 Q CA -0.671 54.838 55.803 -0.490 0.000 0.924 464 Q CB 0.711 28.877 28.738 -0.953 0.000 1.256 464 Q HN 0.315 nan 8.270 nan 0.000 0.519 465 R N 0.374 120.746 120.500 -0.212 0.000 2.590 465 R HA 0.027 4.013 4.340 -0.591 0.000 0.274 465 R C 0.248 176.501 176.300 -0.077 0.000 1.061 465 R CA 0.939 56.996 56.100 -0.071 0.000 1.081 465 R CB 0.572 30.829 30.300 -0.073 0.000 0.984 465 R HN 0.960 nan 8.270 nan 0.000 0.448 466 T N -0.308 114.239 114.554 -0.012 0.000 3.587 466 T HA 0.016 4.012 4.350 -0.591 0.000 0.221 466 T C 0.804 175.495 174.700 -0.015 0.000 0.921 466 T CA 0.423 62.504 62.100 -0.032 0.000 1.426 466 T CB -0.269 68.570 68.868 -0.049 0.000 1.340 466 T HN 0.735 nan 8.240 nan 0.000 0.423 467 D N 0.242 120.649 120.400 0.012 0.000 2.398 467 D HA 0.401 4.686 4.640 -0.591 0.000 0.210 467 D C 1.523 177.862 176.300 0.065 0.000 1.094 467 D CA 0.410 54.430 54.000 0.034 0.000 0.839 467 D CB -0.176 40.646 40.800 0.037 0.000 0.963 467 D HN 0.858 nan 8.370 nan 0.000 0.506 468 G N 0.660 109.506 108.800 0.076 0.000 2.176 468 G HA2 -0.356 3.249 3.960 -0.591 0.000 0.253 468 G HA3 -0.356 3.249 3.960 -0.591 0.000 0.253 468 G C 0.966 175.917 174.900 0.084 0.000 0.979 468 G CA 0.364 45.503 45.100 0.065 0.000 0.641 468 G HN 0.416 nan 8.290 nan 0.000 0.530 469 K N -0.321 120.178 120.400 0.165 0.000 2.373 469 K HA 0.257 4.223 4.320 -0.591 0.000 0.202 469 K C 0.311 176.854 176.600 -0.094 0.000 1.025 469 K CA 0.129 56.460 56.287 0.075 0.000 1.115 469 K CB 0.366 32.906 32.500 0.067 0.000 0.858 469 K HN 0.515 nan 8.250 nan 0.000 0.525 470 H N -0.063 119.005 119.070 -0.004 0.000 2.790 470 H HA 0.194 4.395 4.556 -0.592 0.000 0.232 470 H C -1.174 174.135 175.328 -0.033 0.000 1.313 470 H CA -0.919 55.108 56.048 -0.036 0.000 1.011 470 H CB 0.142 29.903 29.762 -0.001 0.000 2.105 470 H HN -0.029 nan 8.280 nan 0.000 0.580 471 D N 0.398 120.836 120.400 0.063 0.000 2.382 471 D HA 0.084 4.369 4.640 -0.591 0.000 0.245 471 D C -0.007 176.305 176.300 0.019 0.000 1.120 471 D CA 0.168 54.228 54.000 0.102 0.000 0.890 471 D CB 0.639 41.480 40.800 0.069 0.000 1.201 471 D HN 0.095 nan 8.370 nan 0.000 0.433 472 F N 2.176 122.145 119.950 0.033 0.000 2.404 472 F HA 0.409 4.576 4.527 -0.599 0.000 0.345 472 F C 0.961 176.769 175.800 0.013 0.000 1.110 472 F CA -0.248 57.750 58.000 -0.003 0.000 1.130 472 F CB 0.831 39.831 39.000 -0.001 0.000 1.129 472 F HN -0.143 nan 8.300 nan 0.000 0.500 473 R N 1.850 122.427 120.500 0.129 0.000 2.626 473 R HA 0.513 4.499 4.340 -0.591 0.000 0.274 473 R C -1.775 174.636 176.300 0.185 0.000 1.031 473 R CA -0.936 55.256 56.100 0.153 0.000 0.898 473 R CB 2.033 32.425 30.300 0.154 0.000 1.222 473 R HN 0.356 nan 8.270 nan 0.000 0.455 474 V N 3.036 123.047 119.914 0.161 0.000 2.311 474 V HA 0.149 3.915 4.120 -0.591 0.000 0.275 474 V C 0.400 176.640 176.094 0.244 0.000 1.022 474 V CA -0.492 61.901 62.300 0.156 0.000 0.830 474 V CB 1.082 32.943 31.823 0.064 0.000 1.012 474 V HN 0.734 nan 8.190 nan 0.000 0.452 475 W N 2.478 123.796 121.300 0.030 0.000 2.392 475 W HA -0.040 4.282 4.660 -0.564 0.000 0.279 475 W C 1.121 177.601 176.519 -0.065 0.000 1.225 475 W CA -0.081 57.341 57.345 0.129 0.000 1.233 475 W CB -0.716 28.981 29.460 0.395 0.000 1.122 475 W HN 0.528 nan 8.180 nan 0.000 0.561 476 N N -0.135 118.537 118.700 -0.048 0.000 2.381 476 N HA -0.007 4.379 4.740 -0.591 0.000 0.241 476 N C 1.387 176.693 175.510 -0.342 0.000 1.279 476 N CA 0.968 53.682 53.050 -0.559 0.000 0.896 476 N CB 0.544 38.849 38.487 -0.303 0.000 1.118 476 N HN -0.096 nan 8.380 nan 0.000 0.438 477 S N 0.055 115.534 115.700 -0.370 0.000 2.425 477 S HA 0.026 4.141 4.470 -0.591 0.000 0.225 477 S C 0.257 174.748 174.600 -0.182 0.000 1.024 477 S CA 0.511 58.592 58.200 -0.199 0.000 0.951 477 S CB 0.095 63.224 63.200 -0.119 0.000 0.796 477 S HN 0.645 nan 8.310 nan 0.000 0.498 478 Q N -0.696 118.980 119.800 -0.207 0.000 2.416 478 Q HA 0.508 4.493 4.340 -0.591 0.000 0.281 478 Q C 0.141 175.999 176.000 -0.238 0.000 1.067 478 Q CA -0.553 55.124 55.803 -0.210 0.000 0.809 478 Q CB 1.965 30.619 28.738 -0.139 0.000 1.418 478 Q HN 0.086 nan 8.270 nan 0.000 0.411 479 L N 0.503 121.583 121.223 -0.238 0.000 2.079 479 L HA -0.026 3.960 4.340 -0.591 0.000 0.210 479 L C 0.524 177.244 176.870 -0.250 0.000 1.081 479 L CA 1.390 56.105 54.840 -0.207 0.000 0.752 479 L CB -0.070 41.867 42.059 -0.202 0.000 0.896 479 L HN 0.484 nan 8.230 nan 0.000 0.433 480 I N -0.158 120.178 120.570 -0.391 0.000 2.410 480 I HA 0.348 4.164 4.170 -0.591 0.000 0.286 480 I C -0.316 175.166 176.117 -1.057 0.000 1.009 480 I CA -0.302 60.610 61.300 -0.647 0.000 1.111 480 I CB 1.437 39.009 38.000 -0.714 0.000 1.262 480 I HN 0.069 nan 8.210 nan 0.000 0.443 481 R N 4.261 124.303 120.500 -0.762 0.000 2.764 481 R HA 0.517 4.503 4.340 -0.591 0.000 0.270 481 R C -1.655 174.405 176.300 -0.399 0.000 1.014 481 R CA -1.055 54.691 56.100 -0.590 0.000 0.904 481 R CB 2.425 32.614 30.300 -0.186 0.000 1.236 481 R HN 0.373 nan 8.270 nan 0.000 0.466 482 Y N 0.208 120.535 120.300 0.045 0.000 2.334 482 Y HA 0.476 4.672 4.550 -0.591 0.000 0.328 482 Y C 0.823 176.779 175.900 0.093 0.000 1.130 482 Y CA -0.812 57.360 58.100 0.120 0.000 1.163 482 Y CB 1.614 40.214 38.460 0.233 0.000 1.207 482 Y HN 0.635 nan 8.280 nan 0.000 0.471 483 A N 1.690 124.651 122.820 0.235 0.000 2.346 483 A HA 0.633 4.598 4.320 -0.591 0.000 0.252 483 A C 0.354 177.804 177.584 -0.225 0.000 1.089 483 A CA 0.247 52.262 52.037 -0.036 0.000 0.797 483 A CB -0.124 18.852 19.000 -0.039 0.000 1.047 483 A HN 0.890 nan 8.150 nan 0.000 0.494 484 G N -0.439 108.092 108.800 -0.448 0.000 2.707 484 G HA2 0.588 4.194 3.960 -0.591 0.000 0.299 484 G HA3 0.588 4.194 3.960 -0.591 0.000 0.299 484 G C -1.440 173.195 174.900 -0.441 0.000 1.442 484 G CA -0.312 44.578 45.100 -0.350 0.000 1.009 484 G HN 0.556 nan 8.290 nan 0.000 0.515 485 Y N 0.602 120.922 120.300 0.033 0.000 2.425 485 Y HA 0.504 4.699 4.550 -0.593 0.000 0.344 485 Y C 0.337 176.235 175.900 -0.003 0.000 0.969 485 Y CA -1.390 56.722 58.100 0.020 0.000 1.052 485 Y CB 2.101 40.573 38.460 0.020 0.000 1.215 485 Y HN 0.243 nan 8.280 nan 0.000 0.451 486 K N 3.796 124.282 120.400 0.143 0.000 2.285 486 K HA 0.267 4.233 4.320 -0.591 0.000 0.286 486 K C -0.481 176.157 176.600 0.063 0.000 1.072 486 K CA -0.434 55.898 56.287 0.075 0.000 0.913 486 K CB 1.002 33.528 32.500 0.044 0.000 1.067 486 K HN 0.743 nan 8.250 nan 0.000 0.479 487 Q N 2.360 122.186 119.800 0.042 0.000 2.256 487 Q HA 0.102 4.087 4.340 -0.591 0.000 0.232 487 Q C -1.617 174.386 176.000 0.005 0.000 0.965 487 Q CA -1.930 53.882 55.803 0.016 0.000 0.908 487 Q CB 0.442 29.183 28.738 0.005 0.000 1.209 487 Q HN 0.266 nan 8.270 nan 0.000 0.489 488 P HA -0.255 nan 4.420 nan 0.000 0.215 488 P C 0.878 178.175 177.300 -0.005 0.000 1.157 488 P CA 1.403 64.498 63.100 -0.008 0.000 0.874 488 P CB 0.083 31.775 31.700 -0.014 0.000 0.790 489 D N -1.085 119.311 120.400 -0.005 0.000 2.220 489 D HA -0.205 4.080 4.640 -0.591 0.000 0.198 489 D C 1.546 177.846 176.300 -0.000 0.000 1.001 489 D CA 2.082 56.080 54.000 -0.004 0.000 0.875 489 D CB -0.573 40.225 40.800 -0.004 0.000 0.921 489 D HN 0.285 nan 8.370 nan 0.000 0.454 490 G N -0.530 108.271 108.800 0.003 0.000 2.218 490 G HA2 -0.260 3.345 3.960 -0.591 0.000 0.216 490 G HA3 -0.260 3.345 3.960 -0.591 0.000 0.216 490 G C 0.532 175.436 174.900 0.007 0.000 0.994 490 G CA 0.784 45.888 45.100 0.005 0.000 0.637 490 G HN 0.730 nan 8.290 nan 0.000 0.505 491 S N -0.364 115.339 115.700 0.006 0.000 2.625 491 S HA 0.693 4.808 4.470 -0.591 0.000 0.258 491 S C 0.096 174.701 174.600 0.008 0.000 1.256 491 S CA 0.742 58.945 58.200 0.004 0.000 0.983 491 S CB 1.546 64.747 63.200 0.001 0.000 1.032 491 S HN 0.640 nan 8.310 nan 0.000 0.572 492 T N 1.021 115.575 114.554 -0.001 0.000 2.848 492 T HA 0.491 4.486 4.350 -0.591 0.000 0.285 492 T C -0.917 173.779 174.700 -0.007 0.000 0.995 492 T CA -0.593 61.508 62.100 0.002 0.000 0.970 492 T CB 0.959 69.814 68.868 -0.023 0.000 0.976 492 T HN 0.577 nan 8.240 nan 0.000 0.441 493 L N 3.318 124.575 121.223 0.056 0.000 2.295 493 L HA 0.656 4.641 4.340 -0.591 0.000 0.285 493 L C 0.813 177.733 176.870 0.084 0.000 1.035 493 L CA 0.440 55.325 54.840 0.075 0.000 0.806 493 L CB 0.520 42.663 42.059 0.140 0.000 1.214 493 L HN 0.981 nan 8.230 nan 0.000 0.426 494 G N 4.188 112.949 108.800 -0.066 0.000 2.527 494 G HA2 -0.247 3.358 3.960 -0.591 0.000 0.227 494 G HA3 -0.247 3.358 3.960 -0.591 0.000 0.227 494 G C -0.618 174.035 174.900 -0.413 0.000 1.291 494 G CA -0.220 44.796 45.100 -0.140 0.000 0.904 494 G HN 0.678 nan 8.290 nan 0.000 0.577 495 D N 1.518 121.815 120.400 -0.171 0.000 2.339 495 D HA 0.489 4.775 4.640 -0.591 0.000 0.241 495 D C -0.909 175.355 176.300 -0.060 0.000 1.183 495 D CA -1.755 52.174 54.000 -0.118 0.000 0.859 495 D CB 1.312 42.323 40.800 0.352 0.000 1.067 495 D HN -0.007 nan 8.370 nan 0.000 0.484 496 P HA -0.115 nan 4.420 nan 0.000 0.219 496 P C 0.947 178.265 177.300 0.030 0.000 1.146 496 P CA 0.957 64.037 63.100 -0.033 0.000 0.808 496 P CB 0.264 31.942 31.700 -0.036 0.000 0.779 497 A N -0.366 122.501 122.820 0.077 0.000 2.070 497 A HA -0.152 3.814 4.320 -0.591 0.000 0.220 497 A C 1.660 179.312 177.584 0.113 0.000 1.159 497 A CA 1.481 53.584 52.037 0.110 0.000 0.656 497 A CB -0.903 18.192 19.000 0.159 0.000 0.800 497 A HN 0.179 nan 8.150 nan 0.000 0.453 498 N N -0.402 118.361 118.700 0.105 0.000 2.238 498 N HA 0.142 4.528 4.740 -0.591 0.000 0.222 498 N C 1.110 176.649 175.510 0.049 0.000 1.133 498 N CA 0.235 53.352 53.050 0.113 0.000 0.854 498 N CB 0.651 39.221 38.487 0.139 0.000 1.041 498 N HN 0.205 nan 8.380 nan 0.000 0.510 499 V N 1.181 121.102 119.914 0.012 0.000 2.252 499 V HA -0.290 3.475 4.120 -0.591 0.000 0.249 499 V C 2.643 178.713 176.094 -0.040 0.000 1.056 499 V CA 1.904 64.186 62.300 -0.029 0.000 1.022 499 V CB -0.409 31.409 31.823 -0.008 0.000 0.641 499 V HN 0.383 nan 8.190 nan 0.000 0.445 500 Q N -1.009 118.774 119.800 -0.029 0.000 2.046 500 Q HA -0.235 3.751 4.340 -0.591 0.000 0.200 500 Q C 2.181 178.044 176.000 -0.228 0.000 0.975 500 Q CA 2.131 57.866 55.803 -0.114 0.000 0.836 500 Q CB -0.212 28.472 28.738 -0.090 0.000 0.896 500 Q HN 0.615 nan 8.270 nan 0.000 0.428 501 F N 0.940 120.701 119.950 -0.314 0.000 2.186 501 F HA -0.135 4.033 4.527 -0.599 0.000 0.299 501 F C 2.085 177.768 175.800 -0.196 0.000 1.090 501 F CA 1.812 59.605 58.000 -0.346 0.000 1.307 501 F CB -0.540 38.370 39.000 -0.149 0.000 1.019 501 F HN -0.001 nan 8.300 nan 0.000 0.489 502 T N 0.115 114.565 114.554 -0.173 0.000 2.803 502 T HA -0.204 3.792 4.350 -0.591 0.000 0.269 502 T C 1.708 176.323 174.700 -0.142 0.000 1.052 502 T CA 1.884 63.862 62.100 -0.203 0.000 1.136 502 T CB -0.285 68.479 68.868 -0.173 0.000 0.864 502 T HN 0.436 nan 8.240 nan 0.000 0.467 503 E N 0.189 120.301 120.200 -0.146 0.000 2.170 503 E HA 0.104 4.099 4.350 -0.591 0.000 0.191 503 E C 2.100 178.613 176.600 -0.145 0.000 0.981 503 E CA 0.418 56.764 56.400 -0.090 0.000 0.830 503 E CB -0.055 29.599 29.700 -0.076 0.000 0.775 503 E HN 0.470 nan 8.360 nan 0.000 0.470 504 I N 0.729 121.143 120.570 -0.260 0.000 2.394 504 I HA -0.274 3.541 4.170 -0.591 0.000 0.251 504 I C 2.166 178.155 176.117 -0.214 0.000 1.136 504 I CA 0.504 61.671 61.300 -0.221 0.000 1.425 504 I CB -0.228 37.625 38.000 -0.246 0.000 1.079 504 I HN 0.257 nan 8.210 nan 0.000 0.425 505 C N 0.626 119.717 119.300 -0.348 0.000 2.476 505 C HA -0.101 4.004 4.460 -0.591 0.000 0.278 505 C C 2.698 177.680 174.990 -0.014 0.000 1.274 505 C CA 0.195 59.056 59.018 -0.260 0.000 1.713 505 C CB -0.607 26.880 27.740 -0.421 0.000 2.039 505 C HN 0.405 nan 8.230 nan 0.000 0.484 506 I N 1.027 121.631 120.570 0.057 0.000 2.179 506 I HA -0.216 3.599 4.170 -0.591 0.000 0.242 506 I C 2.522 178.638 176.117 -0.002 0.000 1.088 506 I CA 1.441 62.792 61.300 0.085 0.000 1.357 506 I CB -1.831 36.221 38.000 0.087 0.000 1.051 506 I HN 0.504 nan 8.210 nan 0.000 0.409 507 Q N 1.444 121.216 119.800 -0.047 0.000 2.595 507 Q HA -0.216 3.770 4.340 -0.591 0.000 0.219 507 Q C 0.471 176.414 176.000 -0.095 0.000 0.984 507 Q CA 1.295 57.048 55.803 -0.083 0.000 0.910 507 Q CB 0.007 28.677 28.738 -0.113 0.000 0.956 507 Q HN 0.791 nan 8.270 nan 0.000 0.533 508 Q N -3.966 115.796 119.800 -0.063 0.000 2.354 508 Q HA 0.340 4.325 4.340 -0.591 0.000 0.276 508 Q C 0.290 176.269 176.000 -0.035 0.000 0.774 508 Q CA -0.027 55.739 55.803 -0.061 0.000 1.046 508 Q CB 0.567 29.263 28.738 -0.070 0.000 1.381 508 Q HN 0.176 nan 8.270 nan 0.000 0.378 509 G N 0.677 109.471 108.800 -0.009 0.000 3.753 509 G HA2 -0.223 3.382 3.960 -0.591 0.000 0.196 509 G HA3 -0.223 3.382 3.960 -0.591 0.000 0.196 509 G C -0.665 174.278 174.900 0.071 0.000 1.538 509 G CA -0.427 44.678 45.100 0.007 0.000 1.040 509 G HN 0.277 nan 8.290 nan 0.000 0.427 510 W N 3.956 125.198 121.300 -0.097 0.000 2.377 510 W HA 0.497 4.798 4.660 -0.599 0.000 0.341 510 W C 0.366 176.861 176.519 -0.040 0.000 1.240 510 W CA 0.578 57.880 57.345 -0.071 0.000 1.311 510 W CB 0.407 29.823 29.460 -0.075 0.000 1.175 510 W HN 0.150 nan 8.180 nan 0.000 0.571 511 K N 5.606 125.627 120.400 -0.633 0.000 2.473 511 K HA 0.550 4.515 4.320 -0.591 0.000 0.246 511 K C -0.242 175.691 176.600 -1.110 0.000 1.011 511 K CA -0.655 55.262 56.287 -0.616 0.000 0.984 511 K CB 0.790 33.081 32.500 -0.349 0.000 1.250 511 K HN 0.431 nan 8.250 nan 0.000 0.454 512 A N 3.632 125.812 122.820 -1.066 0.000 2.409 512 A HA 0.281 4.246 4.320 -0.591 0.000 0.262 512 A C -1.706 175.573 177.584 -0.509 0.000 1.113 512 A CA -1.125 50.275 52.037 -1.062 0.000 0.790 512 A CB 0.177 18.918 19.000 -0.431 0.000 1.046 512 A HN 0.468 nan 8.150 nan 0.000 0.496 513 P HA -0.017 nan 4.420 nan 0.000 0.233 513 P C 0.134 177.315 177.300 -0.199 0.000 1.167 513 P CA 0.118 63.115 63.100 -0.172 0.000 0.770 513 P CB 0.167 31.848 31.700 -0.031 0.000 0.837 514 R N -1.579 118.719 120.500 -0.336 0.000 3.423 514 R HA -0.110 3.875 4.340 -0.591 0.000 0.271 514 R C 0.614 176.768 176.300 -0.244 0.000 1.093 514 R CA 0.896 56.606 56.100 -0.649 0.000 0.730 514 R CB -2.548 27.433 30.300 -0.531 0.000 1.190 514 R HN 0.352 nan 8.270 nan 0.000 0.437 515 G N -0.765 108.053 108.800 0.029 0.000 2.552 515 G HA2 0.432 4.037 3.960 -0.591 0.000 0.318 515 G HA3 0.432 4.037 3.960 -0.591 0.000 0.318 515 G C 0.654 175.663 174.900 0.181 0.000 1.240 515 G CA -0.256 44.908 45.100 0.107 0.000 1.002 515 G HN 0.215 nan 8.290 nan 0.000 0.493 516 R N -1.369 119.189 120.500 0.097 0.000 2.153 516 R HA 0.146 4.132 4.340 -0.591 0.000 0.218 516 R C 0.007 176.077 176.300 -0.384 0.000 1.072 516 R CA 0.878 56.915 56.100 -0.105 0.000 0.990 516 R CB -0.104 30.096 30.300 -0.166 0.000 0.889 516 R HN 0.344 nan 8.270 nan 0.000 0.452 517 F N 1.312 121.282 119.950 0.033 0.000 2.542 517 F HA 0.312 4.483 4.527 -0.593 0.000 0.323 517 F C -1.066 174.766 175.800 0.053 0.000 1.411 517 F CA -1.153 56.661 58.000 -0.310 0.000 1.124 517 F CB 0.877 39.480 39.000 -0.661 0.000 1.331 517 F HN -0.196 nan 8.300 nan 0.000 0.560 518 D N 1.556 122.210 120.400 0.423 0.000 2.280 518 D HA 0.193 4.478 4.640 -0.591 0.000 0.243 518 D C 0.156 176.793 176.300 0.560 0.000 1.129 518 D CA -0.071 54.235 54.000 0.509 0.000 0.848 518 D CB 2.373 43.523 40.800 0.584 0.000 1.107 518 D HN -0.032 nan 8.370 nan 0.000 0.471 519 V N 3.801 123.990 119.914 0.459 0.000 2.493 519 V HA -0.039 3.727 4.120 -0.591 0.000 0.292 519 V C 1.010 177.169 176.094 0.109 0.000 1.016 519 V CA -0.102 62.334 62.300 0.225 0.000 1.097 519 V CB -0.027 31.881 31.823 0.142 0.000 0.947 519 V HN 0.347 nan 8.190 nan 0.000 0.479 520 L N 8.627 129.801 121.223 -0.082 0.000 2.473 520 L HA 0.312 4.297 4.340 -0.591 0.000 0.268 520 L C -1.690 174.980 176.870 -0.333 0.000 1.215 520 L CA -1.234 53.384 54.840 -0.369 0.000 0.823 520 L CB 0.595 42.552 42.059 -0.170 0.000 1.099 520 L HN 0.481 nan 8.230 nan 0.000 0.483 521 P HA 0.236 nan 4.420 nan 0.000 0.282 521 P C -1.072 176.172 177.300 -0.094 0.000 1.259 521 P CA -0.591 62.320 63.100 -0.315 0.000 0.826 521 P CB 1.081 32.462 31.700 -0.531 0.000 1.064 522 L N 1.819 123.068 121.223 0.043 0.000 2.349 522 L HA 0.300 4.285 4.340 -0.591 0.000 0.275 522 L C 0.760 177.717 176.870 0.145 0.000 1.115 522 L CA -0.398 54.524 54.840 0.137 0.000 0.820 522 L CB 0.226 42.401 42.059 0.193 0.000 1.135 522 L HN 0.261 nan 8.230 nan 0.000 0.445 523 L N 5.495 126.833 121.223 0.193 0.000 2.313 523 L HA 0.449 4.435 4.340 -0.591 0.000 0.273 523 L C -0.761 176.109 176.870 -0.000 0.000 1.028 523 L CA -0.385 54.492 54.840 0.061 0.000 0.871 523 L CB 0.761 42.916 42.059 0.161 0.000 1.242 523 L HN 0.525 nan 8.230 nan 0.000 0.434 524 L N 4.080 125.299 121.223 -0.008 0.000 2.295 524 L HA 0.462 4.447 4.340 -0.591 0.000 0.285 524 L C -0.147 176.614 176.870 -0.180 0.000 1.035 524 L CA -0.333 54.480 54.840 -0.046 0.000 0.806 524 L CB 1.697 43.761 42.059 0.008 0.000 1.214 524 L HN 0.548 nan 8.230 nan 0.000 0.426 525 Q N 2.945 122.634 119.800 -0.185 0.000 2.341 525 Q HA 0.697 4.683 4.340 -0.591 0.000 0.268 525 Q C -1.400 174.439 176.000 -0.268 0.000 1.013 525 Q CA -0.591 55.063 55.803 -0.249 0.000 0.798 525 Q CB 2.006 30.646 28.738 -0.163 0.000 1.253 525 Q HN 0.779 nan 8.270 nan 0.000 0.457 526 A N 4.106 126.713 122.820 -0.356 0.000 2.342 526 A HA 0.455 4.420 4.320 -0.591 0.000 0.323 526 A C 0.112 177.227 177.584 -0.783 0.000 1.125 526 A CA -0.508 51.121 52.037 -0.679 0.000 0.785 526 A CB 0.927 19.750 19.000 -0.294 0.000 1.221 526 A HN 0.994 nan 8.150 nan 0.000 0.463 527 N N 0.336 118.179 118.700 -1.428 0.000 2.693 527 N HA -0.234 4.152 4.740 -0.591 0.000 0.249 527 N C 1.051 176.367 175.510 -0.323 0.000 1.119 527 N CA 2.580 55.246 53.050 -0.640 0.000 0.717 527 N CB -0.940 37.398 38.487 -0.249 0.000 1.071 527 N HN 2.164 nan 8.380 nan 0.000 0.555 528 G N -1.956 106.644 108.800 -0.333 0.000 2.176 528 G HA2 -0.332 3.273 3.960 -0.591 0.000 0.253 528 G HA3 -0.332 3.273 3.960 -0.591 0.000 0.253 528 G C 0.268 175.084 174.900 -0.140 0.000 0.979 528 G CA 0.389 45.362 45.100 -0.211 0.000 0.641 528 G HN 0.530 nan 8.290 nan 0.000 0.530 529 N N 1.341 119.930 118.700 -0.186 0.000 2.354 529 N HA 0.305 4.690 4.740 -0.591 0.000 0.246 529 N C -0.097 175.313 175.510 -0.166 0.000 1.285 529 N CA -0.138 52.841 53.050 -0.119 0.000 0.925 529 N CB 0.281 38.698 38.487 -0.116 0.000 1.174 529 N HN 0.198 nan 8.380 nan 0.000 0.478 530 D N 1.060 121.397 120.400 -0.104 0.000 2.423 530 D HA 0.129 4.414 4.640 -0.591 0.000 0.238 530 D C -1.834 174.226 176.300 -0.400 0.000 1.142 530 D CA -0.514 53.334 54.000 -0.253 0.000 0.884 530 D CB 0.067 40.859 40.800 -0.014 0.000 1.199 530 D HN 0.292 nan 8.370 nan 0.000 0.438 531 P HA 0.158 nan 4.420 nan 0.000 0.274 531 P C -0.730 176.346 177.300 -0.373 0.000 1.231 531 P CA -0.257 62.451 63.100 -0.653 0.000 0.790 531 P CB 1.152 32.056 31.700 -1.326 0.000 0.951 532 E N 0.886 120.931 120.200 -0.258 0.000 2.256 532 E HA 0.456 4.451 4.350 -0.591 0.000 0.267 532 E C -0.448 175.946 176.600 -0.343 0.000 0.892 532 E CA -0.989 55.243 56.400 -0.280 0.000 0.775 532 E CB 1.737 31.277 29.700 -0.267 0.000 1.207 532 E HN 0.368 nan 8.360 nan 0.000 0.420 533 L N 2.246 123.171 121.223 -0.496 0.000 2.399 533 L HA 0.517 4.502 4.340 -0.591 0.000 0.266 533 L C -0.800 175.553 176.870 -0.863 0.000 1.114 533 L CA -0.221 54.361 54.840 -0.431 0.000 0.804 533 L CB 0.351 42.244 42.059 -0.277 0.000 1.146 533 L HN 0.494 nan 8.230 nan 0.000 0.451 534 F N -0.015 119.771 119.950 -0.272 0.000 2.650 534 F HA 0.255 3.476 4.527 -2.177 0.000 0.310 534 F C -0.275 175.368 175.800 -0.260 0.000 1.112 534 F CA -0.632 57.098 58.000 -0.449 0.000 0.986 534 F CB 1.750 40.252 39.000 -0.830 0.000 1.285 534 F HN 0.328 nan 8.300 nan 0.000 0.440 535 Q N 3.654 123.433 119.800 -0.034 0.000 2.303 535 Q HA 0.551 4.537 4.340 -0.591 0.000 0.257 535 Q C -0.773 175.360 176.000 0.222 0.000 0.941 535 Q CA -0.572 55.289 55.803 0.096 0.000 0.931 535 Q CB 1.062 29.873 28.738 0.123 0.000 1.215 535 Q HN 0.703 nan 8.270 nan 0.000 0.437 536 I N 6.990 127.717 120.570 0.263 0.000 2.598 536 I HA 0.050 3.865 4.170 -0.591 0.000 0.284 536 I C -1.921 174.334 176.117 0.231 0.000 1.140 536 I CA -1.730 59.759 61.300 0.315 0.000 1.420 536 I CB 0.495 38.589 38.000 0.155 0.000 1.387 536 I HN 0.511 nan 8.210 nan 0.000 0.553 537 P HA -0.075 nan 4.420 nan 0.000 0.253 537 P C -1.961 175.410 177.300 0.119 0.000 1.159 537 P CA -0.521 62.680 63.100 0.168 0.000 0.779 537 P CB 0.028 31.806 31.700 0.130 0.000 0.745 538 P HA -0.255 nan 4.420 nan 0.000 0.216 538 P C 1.413 178.759 177.300 0.078 0.000 1.154 538 P CA 1.483 64.642 63.100 0.100 0.000 0.865 538 P CB -0.227 31.532 31.700 0.100 0.000 0.789 539 E N -0.237 120.005 120.200 0.069 0.000 2.401 539 E HA -0.135 3.860 4.350 -0.591 0.000 0.199 539 E C 1.507 178.134 176.600 0.044 0.000 1.023 539 E CA 0.966 57.397 56.400 0.052 0.000 0.859 539 E CB -0.995 28.733 29.700 0.046 0.000 0.780 539 E HN 0.344 nan 8.360 nan 0.000 0.523 540 L N 0.827 122.080 121.223 0.049 0.000 2.585 540 L HA 0.166 4.151 4.340 -0.591 0.000 0.226 540 L C 0.335 177.229 176.870 0.041 0.000 1.113 540 L CA -0.122 54.740 54.840 0.037 0.000 0.876 540 L CB 0.823 42.897 42.059 0.025 0.000 1.072 540 L HN -0.122 nan 8.230 nan 0.000 0.468 541 V N 2.042 121.986 119.914 0.049 0.000 2.304 541 V HA 0.166 3.931 4.120 -0.591 0.000 0.269 541 V C -0.002 176.129 176.094 0.062 0.000 1.036 541 V CA -0.550 61.780 62.300 0.049 0.000 0.840 541 V CB 1.417 33.266 31.823 0.044 0.000 1.036 541 V HN 0.044 nan 8.190 nan 0.000 0.466 542 L N 5.693 126.955 121.223 0.065 0.000 2.360 542 L HA 0.453 4.438 4.340 -0.591 0.000 0.276 542 L C 0.123 177.034 176.870 0.068 0.000 1.121 542 L CA 0.789 55.659 54.840 0.050 0.000 0.845 542 L CB 0.417 42.499 42.059 0.039 0.000 1.143 542 L HN 0.659 nan 8.230 nan 0.000 0.452 543 E N 3.355 123.574 120.200 0.033 0.000 2.288 543 E HA 0.576 4.571 4.350 -0.591 0.000 0.268 543 E C -1.479 175.077 176.600 -0.074 0.000 0.885 543 E CA -0.983 55.439 56.400 0.037 0.000 0.767 543 E CB 2.526 32.283 29.700 0.095 0.000 1.220 543 E HN 0.385 nan 8.360 nan 0.000 0.427 544 V N 3.606 123.442 119.914 -0.130 0.000 2.409 544 V HA 0.334 4.099 4.120 -0.591 0.000 0.291 544 V C -2.265 173.785 176.094 -0.074 0.000 1.020 544 V CA -1.876 60.287 62.300 -0.229 0.000 0.848 544 V CB 1.517 32.942 31.823 -0.664 0.000 0.990 544 V HN 0.548 nan 8.190 nan 0.000 0.430 545 P HA 0.287 nan 4.420 nan 0.000 0.281 545 P C -0.882 176.456 177.300 0.062 0.000 1.252 545 P CA -0.212 62.882 63.100 -0.009 0.000 0.778 545 P CB 1.165 32.858 31.700 -0.011 0.000 0.895 546 I N 5.004 125.655 120.570 0.136 0.000 2.325 546 I HA 0.313 4.129 4.170 -0.591 0.000 0.291 546 I C 1.202 177.531 176.117 0.353 0.000 1.019 546 I CA -0.233 61.225 61.300 0.264 0.000 1.302 546 I CB 0.186 38.428 38.000 0.404 0.000 1.401 546 I HN 0.453 nan 8.210 nan 0.000 0.485 547 R N 5.290 125.963 120.500 0.289 0.000 2.836 547 R HA 0.504 4.490 4.340 -0.591 0.000 0.269 547 R C -1.189 175.147 176.300 0.059 0.000 1.010 547 R CA -0.706 55.569 56.100 0.291 0.000 0.930 547 R CB 2.072 32.507 30.300 0.225 0.000 1.218 547 R HN 0.548 nan 8.270 nan 0.000 0.473 548 H N 2.081 121.012 119.070 -0.231 0.000 2.472 548 H HA 0.313 4.515 4.556 -0.591 0.000 0.338 548 H C -1.720 173.242 175.328 -0.611 0.000 1.133 548 H CA -2.014 53.688 56.048 -0.577 0.000 1.216 548 H CB 2.392 31.676 29.762 -0.796 0.000 1.497 548 H HN 0.370 nan 8.280 nan 0.000 0.500 549 P HA 0.038 nan 4.420 nan 0.000 0.247 549 P C 0.055 177.114 177.300 -0.401 0.000 1.225 549 P CA 0.781 63.254 63.100 -1.044 0.000 0.768 549 P CB 0.568 31.437 31.700 -1.386 0.000 1.020 550 K N -1.714 118.608 120.400 -0.131 0.000 2.864 550 K HA 0.190 4.155 4.320 -0.591 0.000 0.192 550 K C 0.455 177.113 176.600 0.097 0.000 1.576 550 K CA -0.043 56.220 56.287 -0.040 0.000 1.283 550 K CB 0.275 32.721 32.500 -0.090 0.000 1.778 550 K HN 0.003 nan 8.250 nan 0.000 0.611 551 F N 3.241 122.997 119.950 -0.324 0.000 2.509 551 F HA 0.074 4.246 4.527 -0.591 0.000 0.350 551 F C 0.354 175.818 175.800 -0.560 0.000 1.220 551 F CA -0.640 56.959 58.000 -0.669 0.000 1.151 551 F CB 0.516 38.700 39.000 -1.361 0.000 1.379 551 F HN 0.037 nan 8.300 nan 0.000 0.610 552 D N 2.508 122.866 120.400 -0.070 0.000 2.309 552 D HA -0.182 4.103 4.640 -0.591 0.000 0.212 552 D C 1.879 178.215 176.300 0.059 0.000 0.968 552 D CA 1.122 55.132 54.000 0.016 0.000 0.882 552 D CB 0.016 40.865 40.800 0.082 0.000 0.918 552 D HN 0.649 nan 8.370 nan 0.000 0.503 553 W N -0.703 120.699 121.300 0.170 0.000 2.905 553 W HA 0.091 4.396 4.660 -0.591 0.000 0.251 553 W C 1.202 177.805 176.519 0.139 0.000 1.305 553 W CA -0.460 56.950 57.345 0.110 0.000 1.465 553 W CB -1.079 28.405 29.460 0.039 0.000 1.122 553 W HN -0.106 nan 8.180 nan 0.000 0.659 554 F N 3.902 123.638 119.950 -0.356 0.000 2.095 554 F HA -0.255 3.917 4.527 -0.592 0.000 0.298 554 F C 2.689 178.518 175.800 0.047 0.000 1.104 554 F CA 3.298 61.168 58.000 -0.216 0.000 1.232 554 F CB -0.267 38.534 39.000 -0.332 0.000 0.987 554 F HN -0.151 nan 8.300 nan 0.000 0.475 555 K N -0.566 119.951 120.400 0.194 0.000 2.218 555 K HA -0.208 3.757 4.320 -0.591 0.000 0.205 555 K C 1.312 177.955 176.600 0.072 0.000 1.046 555 K CA 1.860 58.230 56.287 0.137 0.000 0.933 555 K CB -0.695 31.883 32.500 0.129 0.000 0.728 555 K HN 0.269 nan 8.250 nan 0.000 0.454 556 D N 1.364 121.821 120.400 0.095 0.000 2.310 556 D HA -0.063 4.222 4.640 -0.591 0.000 0.212 556 D C 1.834 178.159 176.300 0.042 0.000 0.965 556 D CA 0.720 54.771 54.000 0.085 0.000 0.879 556 D CB -0.015 40.864 40.800 0.132 0.000 0.921 556 D HN 0.286 nan 8.370 nan 0.000 0.510 557 L N 0.130 121.339 121.223 -0.023 0.000 2.362 557 L HA -0.033 3.952 4.340 -0.591 0.000 0.219 557 L C 1.541 178.400 176.870 -0.018 0.000 1.134 557 L CA 0.740 55.533 54.840 -0.077 0.000 0.807 557 L CB -0.442 41.438 42.059 -0.298 0.000 0.927 557 L HN 0.105 nan 8.230 nan 0.000 0.447 558 G N 0.588 109.385 108.800 -0.005 0.000 2.198 558 G HA2 -0.271 3.334 3.960 -0.591 0.000 0.257 558 G HA3 -0.271 3.334 3.960 -0.591 0.000 0.257 558 G C 0.009 174.902 174.900 -0.012 0.000 1.042 558 G CA -0.134 44.984 45.100 0.030 0.000 0.791 558 G HN 0.233 nan 8.290 nan 0.000 0.502 559 L N -0.260 120.910 121.223 -0.090 0.000 2.325 559 L HA 0.774 4.759 4.340 -0.591 0.000 0.279 559 L C 0.618 177.350 176.870 -0.229 0.000 1.054 559 L CA -0.626 54.094 54.840 -0.200 0.000 0.804 559 L CB 1.638 43.581 42.059 -0.193 0.000 1.200 559 L HN 0.478 nan 8.230 nan 0.000 0.436 560 K N 1.700 121.819 120.400 -0.468 0.000 2.555 560 K HA 0.510 4.476 4.320 -0.591 0.000 0.279 560 K C -2.045 174.618 176.600 0.104 0.000 0.986 560 K CA -1.027 55.146 56.287 -0.190 0.000 0.880 560 K CB 2.526 34.831 32.500 -0.325 0.000 1.474 560 K HN 0.578 nan 8.250 nan 0.000 0.433 561 W N 2.281 123.630 121.300 0.082 0.000 3.118 561 W HA 0.345 4.653 4.660 -0.586 0.000 0.328 561 W C -1.245 175.406 176.519 0.220 0.000 1.239 561 W CA -0.855 56.613 57.345 0.206 0.000 1.176 561 W CB 1.719 31.173 29.460 -0.011 0.000 1.433 561 W HN 0.709 nan 8.180 nan 0.000 0.562 562 Y N 0.446 120.654 120.300 -0.155 0.000 2.326 562 Y HA 0.528 4.728 4.550 -0.585 0.000 0.333 562 Y C 1.024 177.142 175.900 0.365 0.000 1.240 562 Y CA 0.153 58.254 58.100 0.002 0.000 1.365 562 Y CB 0.231 38.547 38.460 -0.241 0.000 1.289 562 Y HN 0.436 nan 8.280 nan 0.000 0.548 563 G N 1.525 110.579 108.800 0.424 0.000 2.683 563 G HA2 0.024 3.629 3.960 -0.591 0.000 0.213 563 G HA3 0.024 3.629 3.960 -0.591 0.000 0.213 563 G C -0.329 174.906 174.900 0.559 0.000 1.142 563 G CA -0.016 45.401 45.100 0.529 0.000 0.793 563 G HN 0.532 nan 8.290 nan 0.000 0.534 564 L N 2.608 124.115 121.223 0.475 0.000 2.277 564 L HA 0.475 4.461 4.340 -0.591 0.000 0.284 564 L C -2.311 174.706 176.870 0.245 0.000 1.028 564 L CA -2.621 52.398 54.840 0.299 0.000 0.835 564 L CB 1.698 43.873 42.059 0.193 0.000 1.215 564 L HN -0.175 nan 8.230 nan 0.000 0.425 565 P HA 0.338 nan 4.420 nan 0.000 0.287 565 P C -1.312 175.908 177.300 -0.135 0.000 1.294 565 P CA -0.382 62.591 63.100 -0.212 0.000 0.776 565 P CB 1.538 32.708 31.700 -0.883 0.000 0.889 566 A N 4.329 127.068 122.820 -0.135 0.000 2.984 566 A HA 0.325 4.290 4.320 -0.591 0.000 0.320 566 A C -0.206 177.138 177.584 -0.401 0.000 1.142 566 A CA -0.598 51.290 52.037 -0.249 0.000 0.772 566 A CB 0.345 19.228 19.000 -0.195 0.000 1.195 566 A HN 0.291 nan 8.150 nan 0.000 0.459 567 V N 2.417 121.957 119.914 -0.624 0.000 2.539 567 V HA 0.068 3.834 4.120 -0.591 0.000 0.300 567 V C 1.339 176.988 176.094 -0.742 0.000 1.019 567 V CA 1.722 63.589 62.300 -0.722 0.000 1.160 567 V CB 0.722 31.928 31.823 -1.029 0.000 0.901 567 V HN 1.075 nan 8.190 nan 0.000 0.481 568 S N 1.713 117.173 115.700 -0.400 0.000 2.780 568 S HA 0.084 4.199 4.470 -0.591 0.000 0.248 568 S C 0.763 175.283 174.600 -0.133 0.000 1.036 568 S CA -0.043 58.003 58.200 -0.256 0.000 1.061 568 S CB -0.040 63.049 63.200 -0.186 0.000 1.037 568 S HN 0.834 nan 8.310 nan 0.000 0.584 569 N N 0.983 119.605 118.700 -0.131 0.000 2.187 569 N HA 0.303 4.689 4.740 -0.591 0.000 0.212 569 N C 0.024 175.537 175.510 0.004 0.000 1.152 569 N CA -0.334 52.675 53.050 -0.068 0.000 0.872 569 N CB -0.224 38.198 38.487 -0.108 0.000 1.025 569 N HN 0.366 nan 8.380 nan 0.000 0.514 570 M N 0.463 120.091 119.600 0.047 0.000 2.267 570 M HA 0.335 4.461 4.480 -0.591 0.000 0.303 570 M C -0.410 176.010 176.300 0.200 0.000 1.164 570 M CA -0.792 54.603 55.300 0.159 0.000 1.060 570 M CB 1.673 34.416 32.600 0.237 0.000 1.455 570 M HN 0.044 nan 8.290 nan 0.000 0.483 571 L N 2.158 123.502 121.223 0.201 0.000 2.313 571 L HA 0.507 4.493 4.340 -0.591 0.000 0.283 571 L C -1.443 175.533 176.870 0.177 0.000 1.013 571 L CA -0.917 54.025 54.840 0.170 0.000 0.816 571 L CB 1.287 43.400 42.059 0.090 0.000 1.236 571 L HN 0.536 nan 8.230 nan 0.000 0.419 572 L N 4.952 126.279 121.223 0.174 0.000 2.257 572 L HA 0.442 4.427 4.340 -0.591 0.000 0.290 572 L C -0.452 176.448 176.870 0.051 0.000 1.044 572 L CA 0.276 55.115 54.840 -0.003 0.000 0.810 572 L CB 1.239 43.284 42.059 -0.024 0.000 1.193 572 L HN 0.697 nan 8.230 nan 0.000 0.425 573 E N 5.563 125.714 120.200 -0.083 0.000 2.133 573 E HA 0.548 4.543 4.350 -0.591 0.000 0.274 573 E C -1.394 175.127 176.600 -0.131 0.000 0.930 573 E CA -0.431 55.932 56.400 -0.063 0.000 0.770 573 E CB 0.967 30.623 29.700 -0.074 0.000 1.104 573 E HN 0.690 nan 8.360 nan 0.000 0.403 574 I N 3.457 123.953 120.570 -0.123 0.000 2.478 574 I HA 0.310 4.126 4.170 -0.591 0.000 0.287 574 I C 0.669 176.544 176.117 -0.404 0.000 1.042 574 I CA -0.788 60.293 61.300 -0.364 0.000 1.067 574 I CB 2.079 39.841 38.000 -0.396 0.000 1.233 574 I HN 0.862 nan 8.210 nan 0.000 0.431 575 G N 4.255 112.768 108.800 -0.478 0.000 2.390 575 G HA2 -0.128 3.478 3.960 -0.591 0.000 0.299 575 G HA3 -0.128 3.478 3.960 -0.591 0.000 0.299 575 G C 1.062 176.008 174.900 0.077 0.000 1.002 575 G CA 0.925 45.979 45.100 -0.076 0.000 0.979 575 G HN 1.561 nan 8.290 nan 0.000 0.513 576 G N -1.975 106.825 108.800 -0.001 0.000 2.234 576 G HA2 -0.269 3.337 3.960 -0.591 0.000 0.260 576 G HA3 -0.269 3.337 3.960 -0.591 0.000 0.260 576 G C 0.562 175.429 174.900 -0.054 0.000 0.987 576 G CA 0.559 45.669 45.100 0.017 0.000 0.625 576 G HN 1.294 nan 8.290 nan 0.000 0.532 577 L N 0.855 121.995 121.223 -0.138 0.000 2.371 577 L HA 0.541 4.526 4.340 -0.591 0.000 0.272 577 L C 0.338 177.008 176.870 -0.333 0.000 1.124 577 L CA -0.334 54.316 54.840 -0.317 0.000 0.816 577 L CB 0.953 42.720 42.059 -0.488 0.000 1.129 577 L HN 0.196 nan 8.230 nan 0.000 0.448 578 E N 2.790 122.728 120.200 -0.437 0.000 2.165 578 E HA 0.357 4.352 4.350 -0.591 0.000 0.266 578 E C -1.472 174.861 176.600 -0.444 0.000 0.889 578 E CA -0.375 55.849 56.400 -0.293 0.000 0.756 578 E CB 1.496 31.106 29.700 -0.150 0.000 1.131 578 E HN 0.272 nan 8.360 nan 0.000 0.411 579 F N 1.912 121.833 119.950 -0.048 0.000 2.293 579 F HA 0.101 4.271 4.527 -0.594 0.000 0.370 579 F C 1.455 177.283 175.800 0.047 0.000 1.090 579 F CA -0.534 57.460 58.000 -0.011 0.000 1.133 579 F CB 1.187 40.161 39.000 -0.043 0.000 1.360 579 F HN 0.417 nan 8.300 nan 0.000 0.489 580 S N 1.218 117.021 115.700 0.171 0.000 2.555 580 S HA 0.277 4.393 4.470 -0.591 0.000 0.230 580 S C 0.748 175.464 174.600 0.193 0.000 0.978 580 S CA 0.245 58.535 58.200 0.151 0.000 0.934 580 S CB 0.044 63.307 63.200 0.105 0.000 0.766 580 S HN 0.498 nan 8.310 nan 0.000 0.533 581 A N 0.988 123.974 122.820 0.277 0.000 2.410 581 A HA 0.587 4.553 4.320 -0.591 0.000 0.289 581 A C -0.174 177.636 177.584 0.376 0.000 1.200 581 A CA -0.667 51.565 52.037 0.324 0.000 0.751 581 A CB 0.260 19.483 19.000 0.373 0.000 1.161 581 A HN 0.984 nan 8.150 nan 0.000 0.459 582 C N 0.896 120.358 119.300 0.270 0.000 3.319 582 C HA 0.484 4.590 4.460 -0.591 0.000 0.200 582 C C -2.741 172.356 174.990 0.177 0.000 1.332 582 C CA -1.794 57.349 59.018 0.208 0.000 1.170 582 C CB -0.210 27.688 27.740 0.264 0.000 1.855 582 C HN 0.573 nan 8.230 nan 0.000 0.593 583 P HA 0.278 nan 4.420 nan 0.000 0.264 583 P C -0.578 176.710 177.300 -0.020 0.000 1.193 583 P CA 1.010 64.040 63.100 -0.116 0.000 0.763 583 P CB 0.455 32.062 31.700 -0.155 0.000 0.810 584 F N 0.061 119.949 119.950 -0.102 0.000 2.603 584 F HA 0.804 4.978 4.527 -0.588 0.000 0.317 584 F C -0.670 175.060 175.800 -0.117 0.000 1.066 584 F CA -1.328 56.629 58.000 -0.073 0.000 0.941 584 F CB 1.579 40.409 39.000 -0.284 0.000 1.291 584 F HN 0.414 nan 8.300 nan 0.000 0.472 585 S N -0.114 115.722 115.700 0.228 0.000 2.550 585 S HA 0.893 5.009 4.470 -0.591 0.000 0.270 585 S C -0.779 173.797 174.600 -0.040 0.000 1.145 585 S CA -0.158 58.093 58.200 0.085 0.000 0.852 585 S CB 1.393 64.709 63.200 0.193 0.000 1.119 585 S HN 1.494 nan 8.310 nan 0.000 0.465 586 G N 0.250 108.967 108.800 -0.139 0.000 3.259 586 G HA2 0.757 4.363 3.960 -0.591 0.000 0.193 586 G HA3 0.757 4.363 3.960 -0.591 0.000 0.193 586 G C -1.303 173.590 174.900 -0.013 0.000 1.457 586 G CA -0.156 44.768 45.100 -0.293 0.000 0.771 586 G HN 1.227 nan 8.290 nan 0.000 0.765 587 W N -1.773 119.520 121.300 -0.012 0.000 3.074 587 W HA 0.769 5.074 4.660 -0.593 0.000 0.332 587 W C -1.631 174.873 176.519 -0.024 0.000 1.253 587 W CA -2.182 55.165 57.345 0.004 0.000 1.180 587 W CB 0.349 29.858 29.460 0.083 0.000 1.445 587 W HN 0.429 nan 8.180 nan 0.000 0.573 588 Y N 2.429 122.923 120.300 0.322 0.000 2.336 588 Y HA 0.317 4.512 4.550 -0.591 0.000 0.331 588 Y C 0.915 176.877 175.900 0.102 0.000 1.211 588 Y CA -0.638 57.526 58.100 0.106 0.000 1.346 588 Y CB 1.240 39.652 38.460 -0.080 0.000 1.271 588 Y HN 0.399 nan 8.280 nan 0.000 0.538 589 M N 2.252 122.000 119.600 0.246 0.000 2.238 589 M HA 0.335 4.460 4.480 -0.591 0.000 0.350 589 M C 1.099 177.389 176.300 -0.016 0.000 1.138 589 M CA -0.030 55.341 55.300 0.118 0.000 1.040 589 M CB 1.299 33.944 32.600 0.075 0.000 1.639 589 M HN 0.882 nan 8.290 nan 0.000 0.451 590 G N 1.467 110.221 108.800 -0.077 0.000 2.513 590 G HA2 -0.313 3.292 3.960 -0.591 0.000 0.219 590 G HA3 -0.313 3.292 3.960 -0.591 0.000 0.219 590 G C 1.172 175.915 174.900 -0.261 0.000 1.160 590 G CA 1.803 46.778 45.100 -0.208 0.000 0.767 590 G HN 0.896 nan 8.290 nan 0.000 0.571 591 T N -0.776 113.659 114.554 -0.200 0.000 2.849 591 T HA -0.096 3.899 4.350 -0.591 0.000 0.270 591 T C 1.930 176.456 174.700 -0.290 0.000 1.066 591 T CA 1.741 63.679 62.100 -0.270 0.000 1.130 591 T CB -0.350 68.322 68.868 -0.326 0.000 0.864 591 T HN 0.539 nan 8.240 nan 0.000 0.481 592 E N 0.776 120.821 120.200 -0.259 0.000 2.085 592 E HA -0.077 3.918 4.350 -0.591 0.000 0.194 592 E C 2.077 178.378 176.600 -0.500 0.000 0.994 592 E CA 1.543 57.790 56.400 -0.256 0.000 0.801 592 E CB -0.284 29.396 29.700 -0.033 0.000 0.743 592 E HN 0.620 nan 8.360 nan 0.000 0.453 593 I N -0.071 120.043 120.570 -0.761 0.000 2.364 593 I HA -0.048 3.768 4.170 -0.591 0.000 0.241 593 I C 2.590 178.141 176.117 -0.944 0.000 1.082 593 I CA 0.852 61.437 61.300 -1.191 0.000 1.401 593 I CB -0.490 36.662 38.000 -1.412 0.000 1.126 593 I HN 0.098 nan 8.210 nan 0.000 0.429 594 G N 0.532 108.991 108.800 -0.569 0.000 2.432 594 G HA2 -0.129 3.477 3.960 -0.591 0.000 0.219 594 G HA3 -0.129 3.477 3.960 -0.591 0.000 0.219 594 G C 1.583 176.413 174.900 -0.116 0.000 1.135 594 G CA 1.001 45.970 45.100 -0.218 0.000 0.767 594 G HN 0.221 nan 8.290 nan 0.000 0.550 595 V N 0.168 119.961 119.914 -0.202 0.000 2.403 595 V HA 0.068 3.834 4.120 -0.591 0.000 0.239 595 V C 2.797 178.812 176.094 -0.132 0.000 1.041 595 V CA 0.951 63.164 62.300 -0.146 0.000 1.051 595 V CB -0.279 31.426 31.823 -0.196 0.000 0.704 595 V HN 0.115 nan 8.190 nan 0.000 0.472 596 R N 1.046 121.429 120.500 -0.194 0.000 2.055 596 R HA 0.012 3.997 4.340 -0.591 0.000 0.228 596 R C 2.041 178.265 176.300 -0.126 0.000 1.143 596 R CA 1.292 57.300 56.100 -0.154 0.000 0.945 596 R CB -1.320 28.877 30.300 -0.172 0.000 0.841 596 R HN 0.476 nan 8.270 nan 0.000 0.429 597 N N 0.479 119.005 118.700 -0.290 0.000 2.142 597 N HA -0.128 4.257 4.740 -0.591 0.000 0.186 597 N C 1.975 177.501 175.510 0.026 0.000 1.023 597 N CA 1.255 54.138 53.050 -0.278 0.000 0.852 597 N CB -0.352 37.552 38.487 -0.972 0.000 0.998 597 N HN 0.427 nan 8.380 nan 0.000 0.424 598 Y N -0.530 119.687 120.300 -0.138 0.000 2.347 598 Y HA 0.032 4.227 4.550 -0.592 0.000 0.294 598 Y C 1.934 177.886 175.900 0.086 0.000 1.117 598 Y CA 0.204 58.316 58.100 0.020 0.000 1.184 598 Y CB 0.285 38.733 38.460 -0.020 0.000 1.047 598 Y HN 0.061 nan 8.280 nan 0.000 0.546 599 C N -0.682 118.730 119.300 0.186 0.000 2.926 599 C HA 0.145 4.250 4.460 -0.591 0.000 0.272 599 C C 0.319 175.354 174.990 0.074 0.000 1.249 599 C CA -0.705 58.385 59.018 0.121 0.000 1.691 599 C CB -0.827 26.959 27.740 0.077 0.000 1.983 599 C HN 0.246 nan 8.230 nan 0.000 0.615 600 D N 1.808 122.244 120.400 0.061 0.000 2.472 600 D HA 0.017 4.303 4.640 -0.591 0.000 0.237 600 D C 1.052 177.389 176.300 0.061 0.000 1.141 600 D CA 0.437 54.460 54.000 0.038 0.000 0.875 600 D CB 0.497 41.317 40.800 0.033 0.000 1.192 600 D HN 0.215 nan 8.370 nan 0.000 0.450 601 N N 0.179 118.904 118.700 0.042 0.000 2.396 601 N HA -0.120 4.265 4.740 -0.591 0.000 0.180 601 N C 1.169 176.706 175.510 0.045 0.000 1.028 601 N CA 0.551 53.629 53.050 0.047 0.000 0.893 601 N CB 0.024 38.533 38.487 0.036 0.000 0.967 601 N HN 0.348 nan 8.380 nan 0.000 0.440 602 S N -0.543 115.182 115.700 0.042 0.000 2.577 602 S HA 0.275 4.391 4.470 -0.591 0.000 0.219 602 S C 1.079 175.706 174.600 0.046 0.000 0.962 602 S CA -0.375 57.847 58.200 0.037 0.000 0.921 602 S CB 0.736 63.958 63.200 0.036 0.000 0.789 602 S HN -0.001 nan 8.310 nan 0.000 0.497 603 R N 0.323 120.867 120.500 0.073 0.000 2.893 603 R HA 0.408 4.393 4.340 -0.591 0.000 0.159 603 R C 0.717 177.066 176.300 0.082 0.000 1.366 603 R CA -0.578 55.593 56.100 0.117 0.000 0.929 603 R CB -1.076 29.346 30.300 0.203 0.000 1.796 603 R HN 0.268 nan 8.270 nan 0.000 0.464 604 Y N 1.618 122.022 120.300 0.175 0.000 2.497 604 Y HA -0.106 4.088 4.550 -0.593 0.000 0.292 604 Y C 0.625 176.595 175.900 0.116 0.000 1.137 604 Y CA 0.893 59.093 58.100 0.167 0.000 1.285 604 Y CB -0.499 38.127 38.460 0.277 0.000 0.991 604 Y HN 0.495 nan 8.280 nan 0.000 0.556 605 N N 0.950 119.780 118.700 0.217 0.000 2.666 605 N HA -0.235 4.151 4.740 -0.591 0.000 0.274 605 N C 0.261 175.861 175.510 0.149 0.000 1.043 605 N CA 0.840 53.980 53.050 0.150 0.000 0.782 605 N CB -1.163 37.381 38.487 0.095 0.000 0.912 605 N HN 0.662 nan 8.380 nan 0.000 0.556 606 I N -2.260 118.410 120.570 0.168 0.000 3.928 606 I HA 0.130 3.946 4.170 -0.591 0.000 0.335 606 I C 1.461 177.671 176.117 0.154 0.000 1.325 606 I CA -0.518 60.863 61.300 0.134 0.000 1.107 606 I CB -0.090 37.959 38.000 0.082 0.000 1.014 606 I HN 0.192 nan 8.210 nan 0.000 0.400 607 L N 1.242 122.572 121.223 0.179 0.000 1.990 607 L HA -0.207 3.778 4.340 -0.591 0.000 0.213 607 L C 2.648 179.710 176.870 0.319 0.000 1.072 607 L CA 1.999 56.980 54.840 0.236 0.000 0.755 607 L CB -0.507 41.667 42.059 0.192 0.000 0.889 607 L HN 0.372 nan 8.230 nan 0.000 0.432 608 E N -0.177 120.197 120.200 0.289 0.000 2.049 608 E HA -0.272 3.723 4.350 -0.591 0.000 0.198 608 E C 2.039 178.681 176.600 0.069 0.000 1.007 608 E CA 1.717 58.230 56.400 0.189 0.000 0.809 608 E CB -0.104 29.660 29.700 0.106 0.000 0.749 608 E HN 0.526 nan 8.360 nan 0.000 0.450 609 E N 0.191 120.426 120.200 0.058 0.000 2.086 609 E HA -0.223 3.772 4.350 -0.591 0.000 0.200 609 E C 2.212 178.809 176.600 -0.005 0.000 1.012 609 E CA 1.648 58.051 56.400 0.004 0.000 0.812 609 E CB -0.139 29.570 29.700 0.016 0.000 0.743 609 E HN 0.107 nan 8.360 nan 0.000 0.453 610 V N 1.261 121.235 119.914 0.100 0.000 2.427 610 V HA -0.242 3.523 4.120 -0.591 0.000 0.248 610 V C 2.323 178.499 176.094 0.137 0.000 1.051 610 V CA 1.697 64.114 62.300 0.196 0.000 1.048 610 V CB -0.749 31.290 31.823 0.360 0.000 0.666 610 V HN 0.336 nan 8.190 nan 0.000 0.456 611 A N -0.060 122.855 122.820 0.159 0.000 1.902 611 A HA -0.236 3.729 4.320 -0.591 0.000 0.217 611 A C 2.306 179.836 177.584 -0.090 0.000 1.181 611 A CA 1.957 54.069 52.037 0.126 0.000 0.623 611 A CB -0.437 18.691 19.000 0.213 0.000 0.818 611 A HN 0.532 nan 8.150 nan 0.000 0.443 612 K N -0.220 120.085 120.400 -0.158 0.000 2.097 612 K HA -0.119 3.846 4.320 -0.591 0.000 0.206 612 K C 1.910 178.311 176.600 -0.332 0.000 1.049 612 K CA 1.539 57.687 56.287 -0.232 0.000 0.933 612 K CB -0.148 32.232 32.500 -0.201 0.000 0.717 612 K HN 0.382 nan 8.250 nan 0.000 0.442 613 K N 0.116 120.233 120.400 -0.473 0.000 2.365 613 K HA 0.024 3.989 4.320 -0.591 0.000 0.199 613 K C 1.720 177.724 176.600 -0.993 0.000 1.045 613 K CA 0.791 56.519 56.287 -0.932 0.000 0.962 613 K CB 0.117 31.691 32.500 -1.543 0.000 0.759 613 K HN 0.182 nan 8.250 nan 0.000 0.469 614 M N 0.156 119.456 119.600 -0.499 0.000 2.502 614 M HA -0.015 4.110 4.480 -0.591 0.000 0.243 614 M C -0.357 175.819 176.300 -0.207 0.000 1.130 614 M CA 0.214 55.358 55.300 -0.260 0.000 1.055 614 M CB 0.006 32.628 32.600 0.035 0.000 1.457 614 M HN 0.008 nan 8.290 nan 0.000 0.488 615 D N 2.050 122.311 120.400 -0.233 0.000 2.812 615 D HA -0.155 4.130 4.640 -0.591 0.000 0.237 615 D C -1.236 174.997 176.300 -0.110 0.000 1.162 615 D CA 0.490 54.383 54.000 -0.178 0.000 0.740 615 D CB -0.772 39.925 40.800 -0.171 0.000 1.000 615 D HN 0.291 nan 8.370 nan 0.000 0.416 616 L N 0.645 121.810 121.223 -0.096 0.000 2.344 616 L HA 0.429 4.415 4.340 -0.591 0.000 0.272 616 L C 0.719 177.522 176.870 -0.112 0.000 1.035 616 L CA -1.150 53.668 54.840 -0.036 0.000 0.807 616 L CB 1.198 43.305 42.059 0.079 0.000 1.237 616 L HN 0.065 nan 8.230 nan 0.000 0.442 617 D N 2.408 122.774 120.400 -0.058 0.000 2.342 617 D HA 0.098 4.383 4.640 -0.591 0.000 0.260 617 D C 0.328 176.509 176.300 -0.198 0.000 1.278 617 D CA 0.402 54.344 54.000 -0.096 0.000 0.910 617 D CB 0.718 41.507 40.800 -0.019 0.000 1.079 617 D HN 0.371 nan 8.370 nan 0.000 0.496 618 M N 2.927 122.261 119.600 -0.442 0.000 2.493 618 M HA 0.185 4.310 4.480 -0.591 0.000 0.244 618 M C 1.618 177.688 176.300 -0.383 0.000 1.182 618 M CA -0.179 54.572 55.300 -0.914 0.000 0.981 618 M CB 0.453 32.303 32.600 -1.250 0.000 1.551 618 M HN 0.252 nan 8.290 nan 0.000 0.476 619 R N 1.702 122.107 120.500 -0.159 0.000 2.090 619 R HA -0.001 3.984 4.340 -0.591 0.000 0.228 619 R C 0.396 176.723 176.300 0.045 0.000 1.110 619 R CA 0.900 56.969 56.100 -0.051 0.000 0.973 619 R CB 0.071 30.349 30.300 -0.038 0.000 0.869 619 R HN 0.349 nan 8.270 nan 0.000 0.440 620 K N -0.329 120.138 120.400 0.112 0.000 2.422 620 K HA 0.249 4.214 4.320 -0.591 0.000 0.251 620 K C 0.430 177.195 176.600 0.274 0.000 0.933 620 K CA -0.404 55.978 56.287 0.159 0.000 0.798 620 K CB 1.936 34.496 32.500 0.100 0.000 1.238 620 K HN -0.167 nan 8.250 nan 0.000 0.428 621 T N -1.824 112.855 114.554 0.209 0.000 2.788 621 T HA -0.208 3.787 4.350 -0.591 0.000 0.268 621 T C 1.905 176.650 174.700 0.075 0.000 1.044 621 T CA 1.704 63.886 62.100 0.137 0.000 1.139 621 T CB -0.590 68.308 68.868 0.051 0.000 0.867 621 T HN 0.674 nan 8.240 nan 0.000 0.454 622 S N 2.169 117.916 115.700 0.078 0.000 2.537 622 S HA -0.090 4.025 4.470 -0.591 0.000 0.240 622 S C 2.094 176.738 174.600 0.073 0.000 0.981 622 S CA 0.949 59.182 58.200 0.055 0.000 0.948 622 S CB -0.976 62.252 63.200 0.047 0.000 0.759 622 S HN 0.794 nan 8.310 nan 0.000 0.531 623 S N 1.582 117.360 115.700 0.131 0.000 2.562 623 S HA 0.225 4.340 4.470 -0.591 0.000 0.221 623 S C 0.963 175.643 174.600 0.134 0.000 0.975 623 S CA 0.192 58.480 58.200 0.147 0.000 0.918 623 S CB -0.968 62.358 63.200 0.210 0.000 0.772 623 S HN 0.640 nan 8.310 nan 0.000 0.531 624 L N 0.859 122.123 121.223 0.069 0.000 3.717 624 L HA -0.176 3.810 4.340 -0.591 0.000 0.414 624 L C 1.618 178.486 176.870 -0.002 0.000 1.228 624 L CA 0.715 55.537 54.840 -0.030 0.000 0.918 624 L CB -2.517 39.541 42.059 -0.002 0.000 1.865 624 L HN 0.740 nan 8.230 nan 0.000 0.922 625 W N -0.010 121.309 121.300 0.032 0.000 2.388 625 W HA -0.135 4.170 4.660 -0.591 0.000 0.294 625 W C 1.756 178.306 176.519 0.051 0.000 1.212 625 W CA 1.260 58.629 57.345 0.040 0.000 1.271 625 W CB -0.735 28.741 29.460 0.027 0.000 1.126 625 W HN 0.247 nan 8.180 nan 0.000 0.535 626 K N 1.023 120.923 120.400 -0.834 0.000 2.063 626 K HA -0.181 3.784 4.320 -0.591 0.000 0.208 626 K C 1.522 177.986 176.600 -0.226 0.000 1.048 626 K CA 2.433 58.302 56.287 -0.696 0.000 0.928 626 K CB -0.319 31.608 32.500 -0.954 0.000 0.713 626 K HN 0.059 nan 8.250 nan 0.000 0.442 627 D N 0.471 120.760 120.400 -0.185 0.000 2.117 627 D HA -0.143 4.143 4.640 -0.591 0.000 0.198 627 D C 1.978 178.289 176.300 0.017 0.000 0.982 627 D CA 1.055 55.013 54.000 -0.072 0.000 0.828 627 D CB -0.007 40.756 40.800 -0.062 0.000 0.967 627 D HN 0.197 nan 8.370 nan 0.000 0.464 628 Q N 0.170 120.010 119.800 0.066 0.000 2.084 628 Q HA -0.098 3.887 4.340 -0.591 0.000 0.202 628 Q C 2.296 178.404 176.000 0.180 0.000 0.978 628 Q CA 1.338 57.220 55.803 0.131 0.000 0.844 628 Q CB -0.186 28.652 28.738 0.166 0.000 0.898 628 Q HN 0.297 nan 8.270 nan 0.000 0.426 629 A N 0.892 123.838 122.820 0.211 0.000 1.902 629 A HA -0.183 3.783 4.320 -0.591 0.000 0.217 629 A C 2.055 179.767 177.584 0.214 0.000 1.181 629 A CA 1.117 53.317 52.037 0.272 0.000 0.623 629 A CB -0.654 18.536 19.000 0.316 0.000 0.818 629 A HN 0.341 nan 8.150 nan 0.000 0.443 630 L N 0.148 121.446 121.223 0.124 0.000 2.013 630 L HA -0.162 3.823 4.340 -0.591 0.000 0.212 630 L C 2.419 179.337 176.870 0.079 0.000 1.073 630 L CA 2.172 57.060 54.840 0.080 0.000 0.753 630 L CB -0.590 41.473 42.059 0.006 0.000 0.890 630 L HN 0.178 nan 8.230 nan 0.000 0.432 631 V N -0.239 119.721 119.914 0.077 0.000 2.332 631 V HA -0.253 3.512 4.120 -0.591 0.000 0.248 631 V C 2.651 178.792 176.094 0.080 0.000 1.055 631 V CA 1.839 64.181 62.300 0.070 0.000 1.038 631 V CB -0.798 31.071 31.823 0.076 0.000 0.651 631 V HN 0.463 nan 8.190 nan 0.000 0.450 632 E N 0.083 120.366 120.200 0.139 0.000 2.077 632 E HA -0.157 3.838 4.350 -0.591 0.000 0.193 632 E C 2.157 178.816 176.600 0.098 0.000 0.989 632 E CA 1.345 57.843 56.400 0.162 0.000 0.800 632 E CB -0.364 29.502 29.700 0.278 0.000 0.746 632 E HN 0.587 nan 8.360 nan 0.000 0.452 633 I N 1.204 121.885 120.570 0.185 0.000 2.286 633 I HA -0.283 3.532 4.170 -0.591 0.000 0.248 633 I C 1.573 177.740 176.117 0.082 0.000 1.115 633 I CA 1.113 62.546 61.300 0.222 0.000 1.392 633 I CB -0.282 37.912 38.000 0.323 0.000 1.065 633 I HN 0.055 nan 8.210 nan 0.000 0.418 634 N N 0.566 119.285 118.700 0.032 0.000 2.354 634 N HA 0.024 4.410 4.740 -0.591 0.000 0.179 634 N C 1.822 177.293 175.510 -0.064 0.000 1.021 634 N CA 0.725 53.761 53.050 -0.025 0.000 0.887 634 N CB 0.032 38.500 38.487 -0.032 0.000 0.974 634 N HN 0.268 nan 8.380 nan 0.000 0.437 635 I N 0.369 120.875 120.570 -0.108 0.000 2.353 635 I HA -0.184 3.631 4.170 -0.591 0.000 0.248 635 I C 2.216 178.155 176.117 -0.296 0.000 1.119 635 I CA 0.561 61.742 61.300 -0.198 0.000 1.417 635 I CB -0.186 37.641 38.000 -0.288 0.000 1.078 635 I HN 0.154 nan 8.210 nan 0.000 0.421 636 A N 0.523 123.100 122.820 -0.405 0.000 1.858 636 A HA -0.166 3.799 4.320 -0.591 0.000 0.216 636 A C 2.419 179.953 177.584 -0.083 0.000 1.190 636 A CA 1.790 53.564 52.037 -0.438 0.000 0.617 636 A CB -1.026 17.465 19.000 -0.849 0.000 0.827 636 A HN 0.206 nan 8.150 nan 0.000 0.443 637 V N 0.241 120.146 119.914 -0.014 0.000 2.252 637 V HA -0.312 3.453 4.120 -0.591 0.000 0.249 637 V C 2.620 178.749 176.094 0.059 0.000 1.056 637 V CA 2.215 64.554 62.300 0.065 0.000 1.022 637 V CB -0.863 30.916 31.823 -0.073 0.000 0.641 637 V HN 0.574 nan 8.190 nan 0.000 0.445 638 L N -1.427 119.781 121.223 -0.024 0.000 2.017 638 L HA -0.229 3.756 4.340 -0.591 0.000 0.208 638 L C 2.514 179.416 176.870 0.053 0.000 1.073 638 L CA 2.222 57.058 54.840 -0.008 0.000 0.745 638 L CB -0.778 41.266 42.059 -0.024 0.000 0.894 638 L HN 0.436 nan 8.230 nan 0.000 0.432 639 Y N 0.691 120.937 120.300 -0.090 0.000 2.128 639 Y HA -0.313 3.883 4.550 -0.591 0.000 0.284 639 Y C 2.789 178.672 175.900 -0.029 0.000 1.154 639 Y CA 1.872 59.910 58.100 -0.103 0.000 1.149 639 Y CB -0.348 37.974 38.460 -0.230 0.000 0.976 639 Y HN 0.069 nan 8.280 nan 0.000 0.505 640 S N 0.132 115.794 115.700 -0.063 0.000 2.356 640 S HA -0.172 3.944 4.470 -0.591 0.000 0.223 640 S C 1.780 176.335 174.600 -0.074 0.000 1.032 640 S CA 1.545 59.690 58.200 -0.093 0.000 1.005 640 S CB -0.743 62.523 63.200 0.110 0.000 0.867 640 S HN 0.444 nan 8.310 nan 0.000 0.449 641 F N 2.027 121.910 119.950 -0.112 0.000 2.102 641 F HA -0.103 4.068 4.527 -0.592 0.000 0.298 641 F C 2.679 178.409 175.800 -0.117 0.000 1.105 641 F CA 1.139 59.093 58.000 -0.076 0.000 1.239 641 F CB -0.778 38.204 39.000 -0.030 0.000 0.991 641 F HN 0.227 nan 8.300 nan 0.000 0.474 642 Q N -0.772 119.052 119.800 0.041 0.000 2.124 642 Q HA -0.163 3.822 4.340 -0.591 0.000 0.202 642 Q C 2.354 178.262 176.000 -0.153 0.000 0.977 642 Q CA 1.732 57.501 55.803 -0.056 0.000 0.850 642 Q CB -0.452 28.247 28.738 -0.064 0.000 0.901 642 Q HN 0.273 nan 8.270 nan 0.000 0.429 643 S N 1.064 116.589 115.700 -0.292 0.000 2.382 643 S HA -0.112 4.004 4.470 -0.591 0.000 0.228 643 S C 0.942 175.421 174.600 -0.203 0.000 1.027 643 S CA 1.204 59.205 58.200 -0.332 0.000 0.991 643 S CB -0.068 62.781 63.200 -0.585 0.000 0.823 643 S HN 0.321 nan 8.310 nan 0.000 0.469 644 D N 0.786 121.074 120.400 -0.187 0.000 2.328 644 D HA 0.122 4.407 4.640 -0.591 0.000 0.226 644 D C 0.060 176.289 176.300 -0.118 0.000 1.066 644 D CA 0.172 54.081 54.000 -0.152 0.000 0.861 644 D CB 0.085 40.771 40.800 -0.190 0.000 0.912 644 D HN 0.002 nan 8.370 nan 0.000 0.521 645 K N -0.308 120.032 120.400 -0.100 0.000 3.096 645 K HA -0.126 3.840 4.320 -0.591 0.000 0.266 645 K C -0.802 175.762 176.600 -0.059 0.000 1.043 645 K CA 0.207 56.450 56.287 -0.073 0.000 0.758 645 K CB -2.198 30.260 32.500 -0.069 0.000 1.260 645 K HN 0.087 nan 8.250 nan 0.000 0.481 646 V N 1.133 121.024 119.914 -0.038 0.000 2.417 646 V HA 0.201 3.966 4.120 -0.591 0.000 0.291 646 V C 0.853 177.021 176.094 0.122 0.000 1.024 646 V CA -0.733 61.578 62.300 0.019 0.000 0.861 646 V CB 1.971 33.747 31.823 -0.079 0.000 0.985 646 V HN 0.282 nan 8.190 nan 0.000 0.436 647 T N 6.373 120.956 114.554 0.047 0.000 2.934 647 T HA 0.413 4.409 4.350 -0.591 0.000 0.306 647 T C -0.227 174.522 174.700 0.083 0.000 1.042 647 T CA 0.854 62.908 62.100 -0.077 0.000 1.145 647 T CB 0.126 68.794 68.868 -0.332 0.000 0.982 647 T HN 0.610 nan 8.240 nan 0.000 0.544 648 I N 2.068 122.626 120.570 -0.020 0.000 2.842 648 I HA 0.562 4.377 4.170 -0.591 0.000 0.296 648 I C -1.720 174.410 176.117 0.023 0.000 1.538 648 I CA -0.872 60.460 61.300 0.053 0.000 0.994 648 I CB 1.724 39.690 38.000 -0.057 0.000 1.372 648 I HN 0.471 nan 8.210 nan 0.000 0.478 649 V N 5.208 125.191 119.914 0.115 0.000 2.709 649 V HA 0.524 4.289 4.120 -0.591 0.000 0.308 649 V C -1.185 174.953 176.094 0.072 0.000 1.062 649 V CA -0.232 62.135 62.300 0.112 0.000 0.901 649 V CB 2.271 34.240 31.823 0.243 0.000 1.003 649 V HN 0.876 nan 8.190 nan 0.000 0.425 650 D N 3.799 124.220 120.400 0.035 0.000 2.329 650 D HA 0.211 4.497 4.640 -0.591 0.000 0.246 650 D C 1.277 177.562 176.300 -0.024 0.000 1.111 650 D CA 0.050 54.050 54.000 0.001 0.000 0.941 650 D CB 0.523 41.290 40.800 -0.055 0.000 1.169 650 D HN 0.737 nan 8.370 nan 0.000 0.441 651 H N 0.286 119.261 119.070 -0.158 0.000 2.456 651 H HA -0.168 4.033 4.556 -0.591 0.000 0.296 651 H C 0.971 176.202 175.328 -0.163 0.000 1.079 651 H CA 1.392 57.326 56.048 -0.191 0.000 1.322 651 H CB -0.617 28.977 29.762 -0.279 0.000 1.388 651 H HN 0.527 nan 8.280 nan 0.000 0.538 652 H N 0.815 119.684 119.070 -0.334 0.000 2.299 652 H HA -0.079 4.123 4.556 -0.591 0.000 0.302 652 H C 2.546 177.849 175.328 -0.040 0.000 1.078 652 H CA 1.485 57.428 56.048 -0.175 0.000 1.323 652 H CB -0.362 29.263 29.762 -0.229 0.000 1.381 652 H HN 0.409 nan 8.280 nan 0.000 0.498 653 S N 0.556 116.307 115.700 0.086 0.000 2.368 653 S HA -0.136 3.979 4.470 -0.591 0.000 0.225 653 S C 2.416 177.083 174.600 0.113 0.000 1.030 653 S CA 1.263 59.515 58.200 0.087 0.000 0.999 653 S CB -0.319 62.922 63.200 0.068 0.000 0.844 653 S HN 0.472 nan 8.310 nan 0.000 0.459 654 A N 0.882 123.771 122.820 0.114 0.000 1.902 654 A HA -0.066 3.900 4.320 -0.591 0.000 0.217 654 A C 2.490 180.177 177.584 0.172 0.000 1.181 654 A CA 2.364 54.490 52.037 0.149 0.000 0.623 654 A CB -1.637 17.442 19.000 0.132 0.000 0.818 654 A HN 0.791 nan 8.150 nan 0.000 0.443 655 T N -1.899 112.742 114.554 0.145 0.000 2.821 655 T HA -0.148 3.848 4.350 -0.591 0.000 0.267 655 T C 1.756 176.585 174.700 0.215 0.000 1.046 655 T CA 1.409 63.618 62.100 0.183 0.000 1.139 655 T CB -0.367 68.581 68.868 0.132 0.000 0.871 655 T HN 0.627 nan 8.240 nan 0.000 0.454 656 E N 1.683 121.982 120.200 0.165 0.000 2.085 656 E HA -0.210 3.785 4.350 -0.591 0.000 0.194 656 E C 2.409 179.093 176.600 0.140 0.000 0.994 656 E CA 1.651 58.134 56.400 0.138 0.000 0.801 656 E CB -0.250 29.513 29.700 0.105 0.000 0.743 656 E HN 0.730 nan 8.360 nan 0.000 0.453 657 S N -0.194 115.600 115.700 0.156 0.000 2.383 657 S HA -0.170 3.946 4.470 -0.591 0.000 0.227 657 S C 1.921 176.631 174.600 0.184 0.000 1.026 657 S CA 0.843 59.135 58.200 0.152 0.000 0.981 657 S CB -0.631 62.664 63.200 0.158 0.000 0.818 657 S HN 0.415 nan 8.310 nan 0.000 0.472 658 F N 2.281 122.299 119.950 0.112 0.000 2.186 658 F HA 0.086 4.258 4.527 -0.591 0.000 0.299 658 F C 1.994 177.889 175.800 0.159 0.000 1.090 658 F CA 0.822 58.908 58.000 0.143 0.000 1.307 658 F CB -0.265 38.800 39.000 0.109 0.000 1.019 658 F HN 0.129 nan 8.300 nan 0.000 0.489 659 I N 0.639 121.257 120.570 0.080 0.000 2.226 659 I HA -0.288 3.527 4.170 -0.591 0.000 0.245 659 I C 2.422 178.503 176.117 -0.059 0.000 1.100 659 I CA 1.418 62.717 61.300 -0.001 0.000 1.374 659 I CB -1.294 36.761 38.000 0.092 0.000 1.057 659 I HN 0.204 nan 8.210 nan 0.000 0.413 660 K N 0.117 120.517 120.400 0.001 0.000 2.063 660 K HA -0.279 3.686 4.320 -0.591 0.000 0.208 660 K C 2.345 178.934 176.600 -0.018 0.000 1.048 660 K CA 1.789 58.080 56.287 0.006 0.000 0.928 660 K CB -0.233 32.293 32.500 0.044 0.000 0.713 660 K HN 0.299 nan 8.250 nan 0.000 0.442 661 H N 0.316 119.300 119.070 -0.143 0.000 2.321 661 H HA -0.057 4.145 4.556 -0.591 0.000 0.300 661 H C 2.036 177.226 175.328 -0.230 0.000 1.087 661 H CA 2.243 58.186 56.048 -0.175 0.000 1.319 661 H CB -0.101 29.534 29.762 -0.211 0.000 1.379 661 H HN 0.139 nan 8.280 nan 0.000 0.501 662 M N 0.147 119.443 119.600 -0.506 0.000 2.082 662 M HA -0.204 3.922 4.480 -0.591 0.000 0.258 662 M C 2.137 178.381 176.300 -0.094 0.000 1.069 662 M CA 2.237 57.313 55.300 -0.374 0.000 1.102 662 M CB -0.127 32.298 32.600 -0.292 0.000 1.336 662 M HN 0.486 nan 8.290 nan 0.000 0.404 663 E N -0.109 120.033 120.200 -0.097 0.000 2.058 663 E HA -0.205 3.791 4.350 -0.591 0.000 0.194 663 E C 1.692 178.282 176.600 -0.016 0.000 0.997 663 E CA 1.270 57.651 56.400 -0.033 0.000 0.801 663 E CB -0.295 29.378 29.700 -0.045 0.000 0.746 663 E HN 0.511 nan 8.360 nan 0.000 0.450 664 N N 1.016 119.676 118.700 -0.067 0.000 2.069 664 N HA -0.175 4.210 4.740 -0.591 0.000 0.191 664 N C 1.678 177.140 175.510 -0.081 0.000 1.031 664 N CA 1.040 54.059 53.050 -0.051 0.000 0.852 664 N CB -0.253 38.218 38.487 -0.027 0.000 1.018 664 N HN 0.184 nan 8.380 nan 0.000 0.423 665 E N 0.066 120.141 120.200 -0.208 0.000 2.077 665 E HA -0.140 3.856 4.350 -0.591 0.000 0.193 665 E C 1.950 178.448 176.600 -0.171 0.000 0.989 665 E CA 0.793 57.040 56.400 -0.255 0.000 0.800 665 E CB -0.418 28.996 29.700 -0.476 0.000 0.746 665 E HN 0.508 nan 8.360 nan 0.000 0.452 666 Y N 1.047 121.266 120.300 -0.136 0.000 2.242 666 Y HA -0.161 4.034 4.550 -0.591 0.000 0.291 666 Y C 2.705 178.578 175.900 -0.045 0.000 1.137 666 Y CA 1.744 59.803 58.100 -0.067 0.000 1.181 666 Y CB -0.149 38.279 38.460 -0.055 0.000 0.989 666 Y HN -0.001 nan 8.280 nan 0.000 0.527 667 R N 0.044 120.599 120.500 0.092 0.000 2.066 667 R HA -0.157 3.828 4.340 -0.591 0.000 0.232 667 R C 2.279 178.588 176.300 0.014 0.000 1.131 667 R CA 1.988 58.115 56.100 0.046 0.000 0.955 667 R CB -0.893 29.424 30.300 0.029 0.000 0.851 667 R HN 0.512 nan 8.270 nan 0.000 0.432 668 C N -1.291 118.006 119.300 -0.005 0.000 2.634 668 C HA 0.392 4.498 4.460 -0.591 0.000 0.268 668 C C 2.270 177.244 174.990 -0.026 0.000 1.322 668 C CA -0.148 58.866 59.018 -0.007 0.000 1.737 668 C CB -0.341 27.405 27.740 0.011 0.000 1.976 668 C HN 0.557 nan 8.230 nan 0.000 0.547 669 R N -0.111 120.348 120.500 -0.067 0.000 2.469 669 R HA 0.323 4.308 4.340 -0.591 0.000 0.250 669 R C 1.559 177.790 176.300 -0.114 0.000 0.909 669 R CA 0.914 56.958 56.100 -0.093 0.000 1.050 669 R CB 0.440 30.656 30.300 -0.140 0.000 1.256 669 R HN 0.631 nan 8.270 nan 0.000 0.550 670 G N -0.135 108.591 108.800 -0.123 0.000 2.157 670 G HA2 -0.159 3.446 3.960 -0.591 0.000 0.239 670 G HA3 -0.159 3.446 3.960 -0.591 0.000 0.239 670 G C 0.152 174.865 174.900 -0.311 0.000 0.982 670 G CA 0.022 45.052 45.100 -0.117 0.000 0.650 670 G HN 0.808 nan 8.290 nan 0.000 0.527 671 G N -2.345 106.090 108.800 -0.608 0.000 0.000 671 G HA2 0.538 4.144 3.960 -0.591 0.000 0.000 671 G HA3 0.538 4.144 3.960 -0.591 0.000 0.000 671 G C -0.995 173.471 174.900 -0.723 0.000 0.000 671 G CA 0.398 44.839 45.100 -1.098 0.000 0.000 671 G HN 1.823 nan 8.290 nan 0.000 0.000 672 C N 2.168 121.164 119.300 -0.507 0.000 2.887 672 C HA 0.643 4.748 4.460 -0.591 0.000 0.379 672 C C -2.546 172.337 174.990 -0.178 0.000 1.064 672 C CA -1.075 57.797 59.018 -0.244 0.000 1.282 672 C CB 0.918 28.553 27.740 -0.175 0.000 1.749 672 C HN 0.695 nan 8.230 nan 0.000 0.489 673 P HA 0.408 nan 4.420 nan 0.000 0.267 673 P C -0.639 176.538 177.300 -0.206 0.000 1.205 673 P CA 0.590 63.262 63.100 -0.714 0.000 0.765 673 P CB 1.140 32.267 31.700 -0.955 0.000 0.828 674 A N 2.464 125.236 122.820 -0.081 0.000 2.488 674 A HA 0.430 4.396 4.320 -0.591 0.000 0.298 674 A C -1.179 176.455 177.584 0.084 0.000 1.044 674 A CA -0.541 51.550 52.037 0.089 0.000 0.693 674 A CB 1.339 20.525 19.000 0.310 0.000 1.272 674 A HN 0.447 nan 8.150 nan 0.000 0.402 675 D N 1.850 122.293 120.400 0.071 0.000 2.473 675 D HA 0.166 4.451 4.640 -0.591 0.000 0.226 675 D C 0.765 177.197 176.300 0.220 0.000 1.089 675 D CA -0.522 53.556 54.000 0.129 0.000 0.883 675 D CB 0.321 41.156 40.800 0.058 0.000 1.029 675 D HN 0.582 nan 8.370 nan 0.000 0.517 676 W N 3.830 125.168 121.300 0.063 0.000 2.321 676 W HA -0.275 4.030 4.660 -0.591 0.000 0.306 676 W C 1.693 178.248 176.519 0.061 0.000 1.217 676 W CA 1.266 58.639 57.345 0.046 0.000 1.257 676 W CB 0.035 29.502 29.460 0.012 0.000 1.145 676 W HN 0.305 nan 8.180 nan 0.000 0.509 677 V N -0.565 119.649 119.914 0.499 0.000 2.380 677 V HA -0.325 3.441 4.120 -0.591 0.000 0.251 677 V C 1.574 177.775 176.094 0.179 0.000 1.063 677 V CA 2.136 64.664 62.300 0.380 0.000 1.055 677 V CB -0.933 31.117 31.823 0.378 0.000 0.657 677 V HN 0.317 nan 8.190 nan 0.000 0.455 678 W N -1.348 119.946 121.300 -0.010 0.000 2.630 678 W HA 0.210 4.514 4.660 -0.592 0.000 0.271 678 W C 2.200 178.621 176.519 -0.163 0.000 1.244 678 W CA 0.052 57.358 57.345 -0.065 0.000 1.353 678 W CB -0.061 29.378 29.460 -0.035 0.000 1.080 678 W HN 0.079 nan 8.180 nan 0.000 0.594 679 I N -0.108 120.441 120.570 -0.035 0.000 2.353 679 I HA -0.091 3.724 4.170 -0.591 0.000 0.248 679 I C 0.645 176.571 176.117 -0.319 0.000 1.119 679 I CA 0.828 61.981 61.300 -0.245 0.000 1.417 679 I CB -1.535 36.250 38.000 -0.358 0.000 1.078 679 I HN -0.419 nan 8.210 nan 0.000 0.421 680 V N 3.984 123.615 119.914 -0.471 0.000 2.485 680 V HA 0.055 3.821 4.120 -0.591 0.000 0.287 680 V C -1.896 174.017 176.094 -0.302 0.000 1.022 680 V CA -0.986 61.014 62.300 -0.499 0.000 1.067 680 V CB -0.032 31.244 31.823 -0.911 0.000 0.967 680 V HN 0.131 nan 8.190 nan 0.000 0.479 681 P HA 0.094 nan 4.420 nan 0.000 0.267 681 P C -1.804 175.362 177.300 -0.224 0.000 1.200 681 P CA -1.004 61.970 63.100 -0.211 0.000 0.772 681 P CB 0.062 31.652 31.700 -0.183 0.000 0.855 682 P HA -0.023 nan 4.420 nan 0.000 0.242 682 P C -0.030 177.150 177.300 -0.199 0.000 1.197 682 P CA 1.182 64.155 63.100 -0.210 0.000 0.765 682 P CB -0.019 31.550 31.700 -0.218 0.000 0.936 683 M N -4.918 114.530 119.600 -0.253 0.000 2.531 683 M HA 0.516 4.641 4.480 -0.591 0.000 0.286 683 M C -0.324 175.860 176.300 -0.195 0.000 1.232 683 M CA -0.656 54.511 55.300 -0.222 0.000 0.877 683 M CB 1.961 34.400 32.600 -0.268 0.000 1.726 683 M HN -0.363 nan 8.290 nan 0.000 0.463 684 S N 0.511 116.151 115.700 -0.101 0.000 3.581 684 S HA -0.187 3.928 4.470 -0.591 0.000 0.354 684 S C 1.125 175.696 174.600 -0.048 0.000 1.059 684 S CA 0.866 59.048 58.200 -0.030 0.000 1.060 684 S CB -2.019 61.240 63.200 0.100 0.000 0.908 684 S HN 1.224 nan 8.310 nan 0.000 0.475 685 G N 2.396 111.133 108.800 -0.105 0.000 2.631 685 G HA2 -0.354 3.252 3.960 -0.591 0.000 0.219 685 G HA3 -0.354 3.252 3.960 -0.591 0.000 0.219 685 G C 1.483 176.241 174.900 -0.237 0.000 1.214 685 G CA 1.652 46.689 45.100 -0.105 0.000 0.785 685 G HN 1.317 nan 8.290 nan 0.000 0.596 686 S N 0.787 116.086 115.700 -0.669 0.000 2.547 686 S HA 0.015 4.131 4.470 -0.591 0.000 0.235 686 S C 2.133 176.694 174.600 -0.066 0.000 0.980 686 S CA 1.053 58.752 58.200 -0.836 0.000 0.941 686 S CB -0.444 62.102 63.200 -1.090 0.000 0.763 686 S HN 0.769 nan 8.310 nan 0.000 0.532 687 I N 0.559 121.135 120.570 0.009 0.000 3.793 687 I HA 0.231 4.046 4.170 -0.591 0.000 0.315 687 I C 0.455 176.697 176.117 0.209 0.000 1.275 687 I CA -0.223 61.155 61.300 0.130 0.000 1.214 687 I CB -0.639 37.430 38.000 0.116 0.000 1.018 687 I HN 0.225 nan 8.210 nan 0.000 0.439 688 T N -1.428 113.250 114.554 0.206 0.000 2.895 688 T HA 0.442 4.437 4.350 -0.591 0.000 0.283 688 T C -1.482 173.388 174.700 0.284 0.000 1.014 688 T CA -1.912 60.326 62.100 0.229 0.000 1.037 688 T CB 1.782 70.745 68.868 0.157 0.000 1.006 688 T HN -0.083 nan 8.240 nan 0.000 0.468 689 P HA -0.092 nan 4.420 nan 0.000 0.220 689 P C 1.785 179.285 177.300 0.334 0.000 1.148 689 P CA 1.038 64.328 63.100 0.317 0.000 0.803 689 P CB -0.300 31.529 31.700 0.215 0.000 0.782 690 V N -3.625 116.433 119.914 0.240 0.000 2.626 690 V HA -0.192 3.573 4.120 -0.591 0.000 0.252 690 V C 2.390 178.573 176.094 0.148 0.000 1.067 690 V CA 1.223 63.632 62.300 0.181 0.000 1.081 690 V CB -2.279 29.580 31.823 0.060 0.000 0.686 690 V HN -0.105 nan 8.190 nan 0.000 0.468 691 F N 1.709 121.641 119.950 -0.031 0.000 2.161 691 F HA -0.162 4.010 4.527 -0.591 0.000 0.300 691 F C 2.405 178.354 175.800 0.249 0.000 1.089 691 F CA 2.181 60.186 58.000 0.008 0.000 1.282 691 F CB -0.239 38.645 39.000 -0.193 0.000 1.010 691 F HN 0.278 nan 8.300 nan 0.000 0.485 692 H N -0.930 118.473 119.070 0.556 0.000 2.539 692 H HA 0.112 4.313 4.556 -0.591 0.000 0.269 692 H C 0.236 175.806 175.328 0.403 0.000 0.980 692 H CA 0.175 56.501 56.048 0.463 0.000 1.152 692 H CB -0.132 29.882 29.762 0.420 0.000 1.407 692 H HN 0.260 nan 8.280 nan 0.000 0.564 693 Q N 2.049 122.129 119.800 0.468 0.000 2.340 693 Q HA 0.149 4.135 4.340 -0.591 0.000 0.259 693 Q C -0.563 175.671 176.000 0.390 0.000 0.964 693 Q CA -0.418 55.605 55.803 0.368 0.000 0.900 693 Q CB 0.775 29.698 28.738 0.308 0.000 1.228 693 Q HN 0.242 nan 8.270 nan 0.000 0.449 694 E N 3.674 124.041 120.200 0.279 0.000 2.383 694 E HA 0.280 4.275 4.350 -0.591 0.000 0.264 694 E C -0.496 176.236 176.600 0.220 0.000 1.050 694 E CA 0.224 56.749 56.400 0.207 0.000 0.896 694 E CB 0.861 30.666 29.700 0.175 0.000 0.982 694 E HN 0.597 nan 8.360 nan 0.000 0.424 695 M N 2.313 122.047 119.600 0.224 0.000 2.501 695 M HA 0.381 4.506 4.480 -0.591 0.000 0.293 695 M C -1.102 175.312 176.300 0.190 0.000 1.192 695 M CA -0.645 54.806 55.300 0.250 0.000 0.886 695 M CB 1.844 34.645 32.600 0.334 0.000 1.710 695 M HN 0.224 nan 8.290 nan 0.000 0.457 696 L N 1.974 123.322 121.223 0.208 0.000 2.296 696 L HA 0.495 4.481 4.340 -0.591 0.000 0.286 696 L C -0.387 176.565 176.870 0.136 0.000 1.023 696 L CA -0.395 54.568 54.840 0.206 0.000 0.812 696 L CB 1.366 43.603 42.059 0.298 0.000 1.223 696 L HN 0.717 nan 8.230 nan 0.000 0.421 697 N N 3.246 122.018 118.700 0.120 0.000 2.419 697 N HA 0.508 4.893 4.740 -0.591 0.000 0.277 697 N C -1.661 173.916 175.510 0.113 0.000 1.006 697 N CA -0.414 52.641 53.050 0.008 0.000 0.923 697 N CB 1.144 39.654 38.487 0.039 0.000 1.140 697 N HN 0.480 nan 8.380 nan 0.000 0.488 698 Y N 0.006 120.324 120.300 0.030 0.000 2.638 698 Y HA 0.483 4.679 4.550 -0.591 0.000 0.335 698 Y C -1.253 174.647 175.900 -0.000 0.000 1.155 698 Y CA -1.388 56.725 58.100 0.021 0.000 1.046 698 Y CB 0.772 39.259 38.460 0.045 0.000 1.303 698 Y HN 0.218 nan 8.280 nan 0.000 0.460 699 R N 2.217 122.824 120.500 0.178 0.000 2.255 699 R HA 0.702 4.687 4.340 -0.591 0.000 0.326 699 R C -1.368 174.996 176.300 0.107 0.000 0.986 699 R CA -0.586 55.558 56.100 0.073 0.000 0.847 699 R CB 1.220 31.538 30.300 0.030 0.000 1.111 699 R HN 0.635 nan 8.270 nan 0.000 0.452 700 L N 1.308 122.567 121.223 0.060 0.000 2.354 700 L HA 0.523 4.508 4.340 -0.591 0.000 0.269 700 L C 0.205 177.081 176.870 0.010 0.000 1.005 700 L CA -0.816 54.059 54.840 0.058 0.000 0.819 700 L CB 2.294 44.394 42.059 0.068 0.000 1.311 700 L HN 0.522 nan 8.230 nan 0.000 0.423 701 T N 1.609 116.175 114.554 0.020 0.000 2.940 701 T HA 0.546 4.541 4.350 -0.591 0.000 0.288 701 T C -2.558 172.172 174.700 0.049 0.000 1.033 701 T CA -1.837 60.264 62.100 0.002 0.000 1.033 701 T CB 1.783 70.653 68.868 0.004 0.000 1.079 701 T HN 0.235 nan 8.240 nan 0.000 0.496 702 P HA 0.267 nan 4.420 nan 0.000 0.267 702 P C -1.230 175.977 177.300 -0.156 0.000 1.201 702 P CA -0.019 63.024 63.100 -0.095 0.000 0.775 702 P CB 0.574 32.201 31.700 -0.121 0.000 0.854 703 S N 1.395 116.956 115.700 -0.232 0.000 2.579 703 S HA 0.654 4.770 4.470 -0.591 0.000 0.272 703 S C -1.732 172.658 174.600 -0.350 0.000 1.141 703 S CA -0.695 57.361 58.200 -0.240 0.000 0.843 703 S CB 0.462 63.591 63.200 -0.118 0.000 1.122 703 S HN 0.129 nan 8.310 nan 0.000 0.468 704 F N 2.214 122.100 119.950 -0.107 0.000 2.415 704 F HA 0.571 4.742 4.527 -0.592 0.000 0.348 704 F C 0.835 176.541 175.800 -0.157 0.000 1.119 704 F CA -0.382 57.558 58.000 -0.100 0.000 1.069 704 F CB 1.426 40.351 39.000 -0.125 0.000 1.124 704 F HN 0.444 nan 8.300 nan 0.000 0.472 705 E N 2.309 122.544 120.200 0.058 0.000 2.320 705 E HA 0.298 4.293 4.350 -0.591 0.000 0.264 705 E C -1.198 175.394 176.600 -0.014 0.000 0.923 705 E CA -0.875 55.486 56.400 -0.065 0.000 0.796 705 E CB 2.097 31.786 29.700 -0.019 0.000 1.262 705 E HN 0.509 nan 8.360 nan 0.000 0.428 706 Y N 0.799 121.104 120.300 0.009 0.000 2.300 706 Y HA 0.168 4.363 4.550 -0.592 0.000 0.328 706 Y C 0.989 176.874 175.900 -0.026 0.000 1.270 706 Y CA -0.288 57.803 58.100 -0.014 0.000 1.352 706 Y CB 1.134 39.574 38.460 -0.032 0.000 1.286 706 Y HN 0.300 nan 8.280 nan 0.000 0.536 707 Q N 1.311 121.188 119.800 0.129 0.000 2.418 707 Q HA 0.537 4.522 4.340 -0.591 0.000 0.282 707 Q C -3.134 172.813 176.000 -0.088 0.000 1.044 707 Q CA -2.437 53.373 55.803 0.011 0.000 0.813 707 Q CB 1.766 30.502 28.738 -0.003 0.000 1.428 707 Q HN 0.304 nan 8.270 nan 0.000 0.402 708 P HA 0.066 nan 4.420 nan 0.000 0.267 708 P C -0.952 176.111 177.300 -0.395 0.000 1.200 708 P CA 0.048 63.011 63.100 -0.228 0.000 0.772 708 P CB 0.373 31.961 31.700 -0.186 0.000 0.855 709 D N 3.805 123.850 120.400 -0.592 0.000 2.455 709 D HA -0.026 4.260 4.640 -0.591 0.000 0.241 709 D C -1.029 174.625 176.300 -1.076 0.000 1.138 709 D CA -1.030 52.322 54.000 -1.080 0.000 0.877 709 D CB 0.411 40.105 40.800 -1.842 0.000 1.187 709 D HN 0.274 nan 8.370 nan 0.000 0.451 710 P HA -0.151 nan 4.420 nan 0.000 0.218 710 P C 1.418 178.203 177.300 -0.858 0.000 1.148 710 P CA 1.206 63.721 63.100 -0.975 0.000 0.822 710 P CB -0.140 30.747 31.700 -1.354 0.000 0.784 711 W N 1.001 121.793 121.300 -0.847 0.000 2.421 711 W HA 0.029 4.331 4.660 -0.597 0.000 0.270 711 W C 1.115 177.625 176.519 -0.015 0.000 1.233 711 W CA 0.543 57.700 57.345 -0.312 0.000 1.226 711 W CB -2.186 27.245 29.460 -0.049 0.000 1.121 711 W HN -0.145 nan 8.180 nan 0.000 0.579 712 N N 0.127 118.716 118.700 -0.184 0.000 2.322 712 N HA 0.046 4.432 4.740 -0.591 0.000 0.194 712 N C 0.453 175.940 175.510 -0.038 0.000 1.126 712 N CA 1.223 54.254 53.050 -0.033 0.000 0.845 712 N CB 0.365 38.769 38.487 -0.138 0.000 0.976 712 N HN 0.268 nan 8.380 nan 0.000 0.475 713 T N -2.048 112.474 114.554 -0.054 0.000 3.073 713 T HA -0.001 3.995 4.350 -0.591 0.000 0.264 713 T C -0.003 174.725 174.700 0.046 0.000 0.893 713 T CA -0.321 61.764 62.100 -0.024 0.000 0.863 713 T CB 0.540 69.354 68.868 -0.089 0.000 1.247 713 T HN 0.182 nan 8.240 nan 0.000 0.546 714 H N 3.182 122.229 119.070 -0.038 0.000 2.764 714 H HA 0.413 4.617 4.556 -0.588 0.000 0.341 714 H C -0.078 175.253 175.328 0.005 0.000 1.072 714 H CA -0.381 55.636 56.048 -0.051 0.000 1.444 714 H CB 0.628 30.347 29.762 -0.072 0.000 1.458 714 H HN 0.061 nan 8.280 nan 0.000 0.572 715 V N 3.878 123.454 119.914 -0.562 0.000 2.288 715 V HA 0.261 4.026 4.120 -0.591 0.000 0.266 715 V C -0.153 175.578 176.094 -0.604 0.000 1.048 715 V CA -1.134 60.958 62.300 -0.348 0.000 0.842 715 V CB -0.893 30.829 31.823 -0.167 0.000 1.064 715 V HN 0.606 nan 8.190 nan 0.000 0.472 716 W N 0.000 121.053 121.300 -0.411 0.000 2.388 716 W HA 0.000 4.301 4.660 -0.598 0.000 0.303 716 W CA 0.000 57.215 57.345 -0.217 0.000 1.226 716 W CB 0.000 29.453 29.460 -0.012 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535