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 1lzz_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWK 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 0.000 176.190 176.300 -0.184 0.000 0.893 299 R CA 0.000 56.054 56.100 -0.076 0.000 0.921 299 R CB 0.000 30.317 30.300 0.029 0.000 0.687 300 F N 4.135 124.140 119.950 0.093 0.000 2.480 300 F HA 0.570 5.100 4.527 0.004 0.000 0.329 300 F C -0.036 175.827 175.800 0.105 0.000 1.091 300 F CA -0.755 57.318 58.000 0.122 0.000 0.972 300 F CB 1.698 40.737 39.000 0.065 0.000 1.150 300 F HN 0.142 nan 8.300 nan 0.000 0.467 301 L N 4.016 125.403 121.223 0.273 0.000 2.356 301 L HA 0.463 4.805 4.340 0.004 0.000 0.277 301 L C -0.497 176.460 176.870 0.145 0.000 0.996 301 L CA -1.028 53.877 54.840 0.109 0.000 0.822 301 L CB 1.614 43.602 42.059 -0.119 0.000 1.256 301 L HN 0.438 nan 8.230 nan 0.000 0.413 302 K N 2.888 123.346 120.400 0.095 0.000 2.172 302 K HA 0.553 4.876 4.320 0.004 0.000 0.276 302 K C -0.760 175.866 176.600 0.043 0.000 1.013 302 K CA -0.538 55.786 56.287 0.062 0.000 0.913 302 K CB 2.585 35.099 32.500 0.024 0.000 1.055 302 K HN 0.218 nan 8.250 nan 0.000 0.461 303 V N 3.022 122.937 119.914 0.000 0.000 2.531 303 V HA 0.314 4.436 4.120 0.004 0.000 0.301 303 V C -0.340 175.700 176.094 -0.090 0.000 1.034 303 V CA -0.823 61.468 62.300 -0.015 0.000 0.865 303 V CB 2.028 33.833 31.823 -0.029 0.000 0.995 303 V HN 0.665 nan 8.190 nan 0.000 0.424 304 K N 4.258 124.616 120.400 -0.070 0.000 2.316 304 K HA 0.454 4.777 4.320 0.004 0.000 0.251 304 K C -0.716 175.802 176.600 -0.136 0.000 0.934 304 K CA -0.728 55.438 56.287 -0.202 0.000 0.802 304 K CB 1.590 33.829 32.500 -0.434 0.000 1.171 304 K HN 0.659 nan 8.250 nan 0.000 0.426 305 N N 4.130 122.741 118.700 -0.148 0.000 2.485 305 N HA 0.092 4.835 4.740 0.004 0.000 0.243 305 N C -0.378 175.110 175.510 -0.037 0.000 0.987 305 N CA -0.353 52.712 53.050 0.026 0.000 0.940 305 N CB 0.424 38.935 38.487 0.040 0.000 1.122 305 N HN 0.656 nan 8.380 nan 0.000 0.509 306 W N 2.025 123.395 121.300 0.117 0.000 2.848 306 W HA 0.070 4.732 4.660 0.003 0.000 0.241 306 W C 1.880 178.441 176.519 0.071 0.000 1.289 306 W CA -0.088 57.318 57.345 0.102 0.000 1.396 306 W CB 0.230 29.772 29.460 0.138 0.000 1.138 306 W HN 0.654 nan 8.180 nan 0.000 0.677 307 E N -0.413 119.899 120.200 0.185 0.000 2.372 307 E HA -0.063 4.290 4.350 0.004 0.000 0.201 307 E C 1.671 178.275 176.600 0.007 0.000 0.938 307 E CA 1.465 57.882 56.400 0.028 0.000 0.944 307 E CB 0.284 29.929 29.700 -0.091 0.000 0.937 307 E HN 0.187 nan 8.360 nan 0.000 0.495 308 T N -3.012 111.546 114.554 0.006 0.000 3.058 308 T HA 0.162 4.515 4.350 0.004 0.000 0.278 308 T C 0.285 174.951 174.700 -0.057 0.000 0.974 308 T CA 0.246 62.333 62.100 -0.020 0.000 0.893 308 T CB 0.420 69.282 68.868 -0.011 0.000 1.138 308 T HN 0.012 nan 8.240 nan 0.000 0.529 309 D N 0.307 120.648 120.400 -0.099 0.000 2.978 309 D HA -0.133 4.509 4.640 0.004 0.000 0.205 309 D C 0.087 176.290 176.300 -0.162 0.000 1.093 309 D CA 0.684 54.583 54.000 -0.168 0.000 1.006 309 D CB -1.812 38.913 40.800 -0.126 0.000 1.116 309 D HN 0.471 nan 8.370 nan 0.000 0.419 310 V N 1.356 121.197 119.914 -0.121 0.000 2.540 310 V HA 0.084 4.207 4.120 0.004 0.000 0.297 310 V C 0.895 176.898 176.094 -0.151 0.000 1.024 310 V CA 0.176 62.407 62.300 -0.114 0.000 1.105 310 V CB 1.435 33.205 31.823 -0.088 0.000 0.938 310 V HN -0.051 nan 8.190 nan 0.000 0.482 311 V N 7.239 127.066 119.914 -0.145 0.000 2.448 311 V HA 0.501 4.624 4.120 0.004 0.000 0.295 311 V C -0.049 175.958 176.094 -0.146 0.000 1.025 311 V CA -0.484 61.724 62.300 -0.153 0.000 0.859 311 V CB 1.617 33.358 31.823 -0.136 0.000 0.988 311 V HN 0.627 nan 8.190 nan 0.000 0.431 312 L N 3.408 124.511 121.223 -0.201 0.000 2.330 312 L HA 0.704 5.047 4.340 0.004 0.000 0.271 312 L C 0.053 176.890 176.870 -0.054 0.000 1.013 312 L CA -0.441 54.258 54.840 -0.236 0.000 0.816 312 L CB 2.386 44.011 42.059 -0.723 0.000 1.287 312 L HN 0.533 nan 8.230 nan 0.000 0.435 313 T N -0.053 114.585 114.554 0.140 0.000 2.797 313 T HA 0.247 4.599 4.350 0.004 0.000 0.279 313 T C -0.925 174.053 174.700 0.463 0.000 0.991 313 T CA -0.474 61.790 62.100 0.272 0.000 0.979 313 T CB 1.541 70.545 68.868 0.226 0.000 0.943 313 T HN 0.433 nan 8.240 nan 0.000 0.444 314 D N 1.949 122.609 120.400 0.433 0.000 2.344 314 D HA 0.286 4.928 4.640 0.004 0.000 0.239 314 D C 0.767 177.220 176.300 0.256 0.000 1.064 314 D CA -0.422 53.783 54.000 0.341 0.000 0.829 314 D CB 1.730 42.761 40.800 0.384 0.000 1.129 314 D HN 0.629 nan 8.370 nan 0.000 0.506 315 T N 0.979 115.558 114.554 0.043 0.000 2.955 315 T HA 0.050 4.402 4.350 0.004 0.000 0.251 315 T C 2.077 176.564 174.700 -0.356 0.000 1.002 315 T CA -0.265 61.701 62.100 -0.224 0.000 0.970 315 T CB 0.022 68.757 68.868 -0.222 0.000 1.091 315 T HN 0.342 nan 8.240 nan 0.000 0.495 316 L N 2.478 123.581 121.223 -0.199 0.000 2.081 316 L HA -0.208 4.135 4.340 0.004 0.000 0.212 316 L C 3.030 179.678 176.870 -0.370 0.000 1.080 316 L CA 2.283 57.008 54.840 -0.193 0.000 0.754 316 L CB -0.557 41.476 42.059 -0.043 0.000 0.893 316 L HN 0.595 nan 8.230 nan 0.000 0.433 317 H N -0.626 118.048 119.070 -0.660 0.000 2.489 317 H HA -0.188 4.370 4.556 0.004 0.000 0.295 317 H C 2.002 177.000 175.328 -0.549 0.000 1.082 317 H CA 1.064 56.410 56.048 -1.171 0.000 1.295 317 H CB -0.729 28.324 29.762 -1.182 0.000 1.380 317 H HN 0.418 nan 8.280 nan 0.000 0.548 318 L N 0.498 121.150 121.223 -0.951 0.000 2.265 318 L HA -0.095 4.248 4.340 0.004 0.000 0.215 318 L C 1.969 178.639 176.870 -0.332 0.000 1.117 318 L CA 1.203 55.672 54.840 -0.618 0.000 0.782 318 L CB -0.192 41.516 42.059 -0.584 0.000 0.914 318 L HN 0.179 nan 8.230 nan 0.000 0.441 319 K N -0.694 119.537 120.400 -0.282 0.000 2.410 319 K HA 0.092 4.414 4.320 0.004 0.000 0.200 319 K C 0.644 177.189 176.600 -0.091 0.000 1.023 319 K CA -0.176 56.019 56.287 -0.154 0.000 1.149 319 K CB 0.483 32.912 32.500 -0.119 0.000 0.859 319 K HN 0.000 nan 8.250 nan 0.000 0.514 320 S N 0.287 115.918 115.700 -0.115 0.000 2.523 320 S HA 0.069 4.542 4.470 0.004 0.000 0.275 320 S C 0.900 175.493 174.600 -0.013 0.000 1.281 320 S CA -0.135 58.054 58.200 -0.019 0.000 1.050 320 S CB 1.178 64.368 63.200 -0.016 0.000 0.937 320 S HN 0.249 nan 8.310 nan 0.000 0.492 321 T N 4.684 119.247 114.554 0.015 0.000 3.098 321 T HA 0.323 4.675 4.350 0.004 0.000 0.246 321 T C 0.651 175.363 174.700 0.020 0.000 0.983 321 T CA -0.068 62.038 62.100 0.009 0.000 1.094 321 T CB -0.379 68.493 68.868 0.008 0.000 1.035 321 T HN 0.579 nan 8.240 nan 0.000 0.456 322 L N 2.153 123.394 121.223 0.029 0.000 2.473 322 L HA 0.328 4.670 4.340 0.004 0.000 0.265 322 L C 0.637 177.529 176.870 0.037 0.000 1.243 322 L CA -0.131 54.726 54.840 0.028 0.000 0.822 322 L CB 0.143 42.217 42.059 0.025 0.000 1.101 322 L HN 0.338 nan 8.230 nan 0.000 0.507 323 E N -0.726 119.494 120.200 0.034 0.000 2.280 323 E HA 0.155 4.508 4.350 0.004 0.000 0.261 323 E C 0.371 176.998 176.600 0.046 0.000 1.088 323 E CA 0.093 56.515 56.400 0.038 0.000 0.915 323 E CB 1.263 30.982 29.700 0.031 0.000 1.141 323 E HN 0.732 nan 8.360 nan 0.000 0.433 324 T N -2.656 111.927 114.554 0.049 0.000 2.990 324 T HA 0.287 4.640 4.350 0.004 0.000 0.249 324 T C 1.310 176.039 174.700 0.048 0.000 1.039 324 T CA 0.435 62.567 62.100 0.054 0.000 1.036 324 T CB 0.461 69.368 68.868 0.065 0.000 0.994 324 T HN 0.745 nan 8.240 nan 0.000 0.489 325 G N 0.515 109.341 108.800 0.043 0.000 2.259 325 G HA2 -0.208 3.754 3.960 0.004 0.000 0.217 325 G HA3 -0.208 3.754 3.960 0.004 0.000 0.217 325 G C 0.246 175.170 174.900 0.041 0.000 1.001 325 G CA -0.239 44.886 45.100 0.042 0.000 0.627 325 G HN 0.749 nan 8.290 nan 0.000 0.501 326 C N 1.914 121.238 119.300 0.040 0.000 2.443 326 C HA 0.867 5.330 4.460 0.004 0.000 0.369 326 C C 1.052 176.059 174.990 0.028 0.000 1.241 326 C CA 0.504 59.543 59.018 0.035 0.000 2.413 326 C CB 0.874 28.634 27.740 0.033 0.000 2.451 326 C HN 0.937 nan 8.230 nan 0.000 0.595 327 T N -1.774 112.795 114.554 0.026 0.000 2.858 327 T HA 0.378 4.731 4.350 0.004 0.000 0.285 327 T C 0.359 175.041 174.700 -0.031 0.000 1.052 327 T CA -0.577 61.531 62.100 0.013 0.000 1.009 327 T CB 1.056 69.954 68.868 0.051 0.000 1.241 327 T HN 0.669 nan 8.240 nan 0.000 0.542 328 E N -0.358 119.774 120.200 -0.112 0.000 2.516 328 E HA -0.057 4.295 4.350 0.004 0.000 0.199 328 E C 0.714 177.109 176.600 -0.342 0.000 1.069 328 E CA 0.488 56.749 56.400 -0.231 0.000 0.876 328 E CB -0.079 29.435 29.700 -0.309 0.000 0.843 328 E HN 0.535 nan 8.360 nan 0.000 0.530 329 H N -0.854 118.221 119.070 0.009 0.000 2.986 329 H HA 0.364 4.923 4.556 0.004 0.000 0.267 329 H C 0.241 175.573 175.328 0.007 0.000 1.072 329 H CA 0.110 56.162 56.048 0.007 0.000 1.202 329 H CB 1.474 31.240 29.762 0.007 0.000 1.535 329 H HN 0.066 nan 8.280 nan 0.000 0.522 330 I N 0.388 121.015 120.570 0.096 0.000 2.787 330 I HA 0.215 4.388 4.170 0.004 0.000 0.294 330 I C -1.345 174.795 176.117 0.038 0.000 1.365 330 I CA -0.760 60.578 61.300 0.064 0.000 1.029 330 I CB 2.387 40.427 38.000 0.066 0.000 1.313 330 I HN 0.031 nan 8.210 nan 0.000 0.431 331 C N 7.702 127.020 119.300 0.029 0.000 2.322 331 C HA 0.567 5.030 4.460 0.004 0.000 0.324 331 C C 0.607 175.617 174.990 0.032 0.000 1.284 331 C CA -0.542 58.490 59.018 0.025 0.000 1.606 331 C CB 0.749 28.495 27.740 0.011 0.000 2.251 331 C HN 0.823 nan 8.230 nan 0.000 0.502 332 M N 4.867 124.492 119.600 0.041 0.000 2.655 332 M HA 0.196 4.678 4.480 0.004 0.000 0.311 332 M C 1.758 178.097 176.300 0.064 0.000 1.229 332 M CA 0.066 55.396 55.300 0.050 0.000 0.972 332 M CB 0.022 32.651 32.600 0.049 0.000 1.366 332 M HN 1.014 nan 8.290 nan 0.000 0.500 333 G N 1.237 110.074 108.800 0.062 0.000 2.479 333 G HA2 -0.209 3.754 3.960 0.004 0.000 0.220 333 G HA3 -0.209 3.754 3.960 0.004 0.000 0.220 333 G C 1.408 176.383 174.900 0.124 0.000 1.115 333 G CA 1.447 46.597 45.100 0.084 0.000 0.757 333 G HN 0.588 nan 8.290 nan 0.000 0.560 334 S N -0.483 115.283 115.700 0.109 0.000 2.557 334 S HA 0.378 4.851 4.470 0.004 0.000 0.223 334 S C 0.546 175.227 174.600 0.135 0.000 0.969 334 S CA -0.637 57.645 58.200 0.137 0.000 0.927 334 S CB 0.165 63.425 63.200 0.101 0.000 0.806 334 S HN -0.005 nan 8.310 nan 0.000 0.489 335 I N 2.606 123.245 120.570 0.115 0.000 2.416 335 I HA 0.246 4.419 4.170 0.004 0.000 0.288 335 I C 1.462 177.655 176.117 0.128 0.000 1.051 335 I CA -0.235 61.125 61.300 0.099 0.000 1.375 335 I CB 0.650 38.691 38.000 0.070 0.000 1.407 335 I HN 0.288 nan 8.210 nan 0.000 0.516 336 M N 7.631 127.308 119.600 0.128 0.000 2.073 336 M HA -0.103 4.380 4.480 0.004 0.000 0.258 336 M C 0.476 176.800 176.300 0.039 0.000 1.070 336 M CA 2.085 57.473 55.300 0.146 0.000 1.103 336 M CB 0.046 32.704 32.600 0.097 0.000 1.321 336 M HN 0.526 nan 8.290 nan 0.000 0.405 337 L N -1.327 119.891 121.223 -0.009 0.000 2.514 337 L HA 0.584 4.926 4.340 0.004 0.000 0.257 337 L C -2.568 174.311 176.870 0.016 0.000 1.101 337 L CA -1.509 53.313 54.840 -0.031 0.000 0.911 337 L CB 0.008 41.955 42.059 -0.187 0.000 1.162 337 L HN 0.014 nan 8.230 nan 0.000 0.477 349 R N 3.022 123.519 120.500 -0.004 0.000 2.649 349 R HA 0.676 5.018 4.340 0.004 0.000 0.270 349 R C -0.104 176.205 176.300 0.016 0.000 1.105 349 R CA -0.161 55.943 56.100 0.007 0.000 1.193 349 R CB 1.211 31.516 30.300 0.008 0.000 1.120 349 R HN 0.753 nan 8.270 nan 0.000 0.561 350 T N 0.960 115.529 114.554 0.025 0.000 2.918 350 T HA 0.188 4.540 4.350 0.004 0.000 0.286 350 T C 0.937 175.664 174.700 0.046 0.000 1.026 350 T CA -0.815 61.303 62.100 0.030 0.000 1.031 350 T CB 1.750 70.633 68.868 0.025 0.000 1.046 350 T HN 0.412 nan 8.240 nan 0.000 0.479 351 K N 0.956 121.384 120.400 0.047 0.000 2.127 351 K HA -0.241 4.082 4.320 0.004 0.000 0.208 351 K C 1.659 178.302 176.600 0.073 0.000 1.047 351 K CA 1.918 58.242 56.287 0.063 0.000 0.927 351 K CB -0.099 32.426 32.500 0.042 0.000 0.716 351 K HN 0.596 nan 8.250 nan 0.000 0.450 352 D N 1.263 121.695 120.400 0.053 0.000 2.087 352 D HA -0.192 4.451 4.640 0.004 0.000 0.192 352 D C 1.930 178.272 176.300 0.070 0.000 0.993 352 D CA 1.576 55.608 54.000 0.053 0.000 0.828 352 D CB 0.023 40.844 40.800 0.035 0.000 0.968 352 D HN 0.225 nan 8.370 nan 0.000 0.448 353 Q N -0.238 119.597 119.800 0.059 0.000 2.403 353 Q HA -0.005 4.338 4.340 0.004 0.000 0.203 353 Q C 1.843 177.884 176.000 0.068 0.000 0.932 353 Q CA 0.145 55.982 55.803 0.057 0.000 0.945 353 Q CB 0.079 28.840 28.738 0.038 0.000 1.045 353 Q HN 0.381 nan 8.270 nan 0.000 0.511 354 L N -0.027 121.251 121.223 0.092 0.000 2.121 354 L HA 0.110 4.453 4.340 0.004 0.000 0.200 354 L C 2.096 179.033 176.870 0.110 0.000 1.077 354 L CA 1.251 56.157 54.840 0.110 0.000 0.766 354 L CB -0.860 41.281 42.059 0.136 0.000 0.931 354 L HN 0.107 nan 8.230 nan 0.000 0.452 355 F N 2.125 122.082 119.950 0.011 0.000 2.120 355 F HA -0.131 4.398 4.527 0.004 0.000 0.300 355 F C -0.593 175.204 175.800 -0.005 0.000 1.095 355 F CA 2.078 60.061 58.000 -0.028 0.000 1.249 355 F CB -1.538 37.437 39.000 -0.042 0.000 0.995 355 F HN 0.192 nan 8.300 nan 0.000 0.480 356 P HA -0.208 nan 4.420 nan 0.000 0.216 356 P C 2.084 179.330 177.300 -0.090 0.000 1.150 356 P CA 1.765 64.847 63.100 -0.032 0.000 0.837 356 P CB -0.260 31.476 31.700 0.059 0.000 0.786 357 L N -0.770 120.428 121.223 -0.041 0.000 2.093 357 L HA -0.089 4.253 4.340 0.004 0.000 0.208 357 L C 2.809 179.680 176.870 0.002 0.000 1.085 357 L CA 1.439 56.279 54.840 0.001 0.000 0.755 357 L CB -1.088 40.991 42.059 0.033 0.000 0.904 357 L HN -0.048 nan 8.230 nan 0.000 0.435 358 A N 0.144 122.899 122.820 -0.109 0.000 1.898 358 A HA -0.231 4.091 4.320 0.004 0.000 0.216 358 A C 2.389 179.849 177.584 -0.206 0.000 1.181 358 A CA 1.766 53.721 52.037 -0.138 0.000 0.620 358 A CB -0.379 18.321 19.000 -0.501 0.000 0.819 358 A HN 0.297 nan 8.150 nan 0.000 0.442 359 K N -0.098 119.997 120.400 -0.508 0.000 2.026 359 K HA -0.197 4.125 4.320 0.004 0.000 0.208 359 K C 1.925 178.479 176.600 -0.077 0.000 1.048 359 K CA 1.720 57.776 56.287 -0.385 0.000 0.929 359 K CB -0.212 31.996 32.500 -0.487 0.000 0.713 359 K HN 0.609 nan 8.250 nan 0.000 0.439 360 E N -0.284 119.899 120.200 -0.028 0.000 2.058 360 E HA -0.223 4.129 4.350 0.004 0.000 0.194 360 E C 1.874 178.535 176.600 0.101 0.000 0.997 360 E CA 1.501 57.931 56.400 0.049 0.000 0.801 360 E CB -0.243 29.488 29.700 0.052 0.000 0.746 360 E HN 0.313 nan 8.360 nan 0.000 0.450 361 F N 1.539 121.500 119.950 0.019 0.000 2.051 361 F HA -0.190 4.339 4.527 0.004 0.000 0.296 361 F C 1.988 177.852 175.800 0.107 0.000 1.122 361 F CA 1.404 59.448 58.000 0.072 0.000 1.201 361 F CB -0.396 38.656 39.000 0.087 0.000 0.978 361 F HN -0.092 nan 8.300 nan 0.000 0.472 362 L N 0.036 121.217 121.223 -0.070 0.000 2.079 362 L HA -0.244 4.099 4.340 0.004 0.000 0.210 362 L C 2.171 179.057 176.870 0.025 0.000 1.081 362 L CA 1.464 56.288 54.840 -0.027 0.000 0.752 362 L CB -0.894 41.266 42.059 0.169 0.000 0.896 362 L HN 0.144 nan 8.230 nan 0.000 0.433 363 D N -0.262 120.182 120.400 0.074 0.000 2.097 363 D HA -0.182 4.460 4.640 0.004 0.000 0.195 363 D C 2.332 178.647 176.300 0.025 0.000 0.989 363 D CA 1.124 55.223 54.000 0.164 0.000 0.827 363 D CB -0.137 40.845 40.800 0.303 0.000 0.966 363 D HN 0.395 nan 8.370 nan 0.000 0.456 364 Q N -0.735 119.017 119.800 -0.080 0.000 2.084 364 Q HA -0.190 4.152 4.340 0.004 0.000 0.202 364 Q C 2.070 177.859 176.000 -0.350 0.000 0.978 364 Q CA 1.093 56.809 55.803 -0.147 0.000 0.844 364 Q CB -0.259 28.435 28.738 -0.074 0.000 0.898 364 Q HN 0.374 nan 8.270 nan 0.000 0.426 365 Y N 0.140 119.995 120.300 -0.742 0.000 2.114 365 Y HA -0.299 4.253 4.550 0.004 0.000 0.284 365 Y C 1.726 177.143 175.900 -0.804 0.000 1.143 365 Y CA 1.582 58.979 58.100 -1.171 0.000 1.135 365 Y CB -0.602 37.105 38.460 -1.255 0.000 0.980 365 Y HN 0.080 nan 8.280 nan 0.000 0.499 366 Y N -0.636 119.188 120.300 -0.794 0.000 2.333 366 Y HA -0.179 4.374 4.550 0.004 0.000 0.290 366 Y C 3.037 178.643 175.900 -0.489 0.000 1.144 366 Y CA 1.680 59.311 58.100 -0.781 0.000 1.228 366 Y CB -0.510 37.380 38.460 -0.950 0.000 0.985 366 Y HN 0.250 nan 8.280 nan 0.000 0.542 367 S N -0.777 114.797 115.700 -0.211 0.000 2.395 367 S HA -0.160 4.313 4.470 0.004 0.000 0.225 367 S C 2.329 176.809 174.600 -0.201 0.000 1.027 367 S CA 1.167 59.299 58.200 -0.113 0.000 0.965 367 S CB -0.568 62.558 63.200 -0.124 0.000 0.812 367 S HN 0.564 nan 8.310 nan 0.000 0.482 368 S N 2.182 117.696 115.700 -0.310 0.000 2.399 368 S HA -0.058 4.415 4.470 0.004 0.000 0.231 368 S C 1.718 176.177 174.600 -0.236 0.000 1.022 368 S CA 1.105 59.174 58.200 -0.219 0.000 0.983 368 S CB -0.979 62.110 63.200 -0.186 0.000 0.803 368 S HN 0.804 nan 8.310 nan 0.000 0.480 369 I N -2.243 118.077 120.570 -0.417 0.000 3.812 369 I HA 0.401 4.573 4.170 0.004 0.000 0.320 369 I C 0.001 175.999 176.117 -0.198 0.000 1.276 369 I CA -0.481 60.620 61.300 -0.331 0.000 1.164 369 I CB -0.611 37.078 38.000 -0.520 0.000 1.009 369 I HN 0.020 nan 8.210 nan 0.000 0.431 370 K N 1.903 122.213 120.400 -0.150 0.000 3.162 370 K HA -0.128 4.195 4.320 0.004 0.000 0.268 370 K C -0.072 176.512 176.600 -0.027 0.000 1.062 370 K CA 0.255 56.503 56.287 -0.065 0.000 0.769 370 K CB -0.945 31.526 32.500 -0.047 0.000 1.274 370 K HN 0.445 nan 8.250 nan 0.000 0.478 371 R N 0.103 120.596 120.500 -0.011 0.000 2.592 371 R HA 0.141 4.483 4.340 0.004 0.000 0.439 371 R C -0.347 176.013 176.300 0.100 0.000 0.995 371 R CA -0.390 55.749 56.100 0.064 0.000 1.141 371 R CB 0.040 30.412 30.300 0.120 0.000 1.495 371 R HN 0.197 nan 8.270 nan 0.000 0.579 372 F N 1.149 121.070 119.950 -0.049 0.000 2.538 372 F HA 0.283 4.813 4.527 0.004 0.000 0.371 372 F C 1.471 177.337 175.800 0.109 0.000 1.087 372 F CA 1.886 59.878 58.000 -0.013 0.000 1.250 372 F CB 0.751 39.725 39.000 -0.044 0.000 1.110 372 F HN 0.523 nan 8.300 nan 0.000 0.570 373 G N 2.951 111.590 108.800 -0.270 0.000 2.234 373 G HA2 -0.314 3.648 3.960 0.004 0.000 0.260 373 G HA3 -0.314 3.648 3.960 0.004 0.000 0.260 373 G C 0.437 175.260 174.900 -0.128 0.000 0.987 373 G CA 0.332 45.291 45.100 -0.235 0.000 0.625 373 G HN 1.202 nan 8.290 nan 0.000 0.532 374 S N -0.221 115.445 115.700 -0.057 0.000 2.598 374 S HA 0.370 4.843 4.470 0.004 0.000 0.256 374 S C 1.364 175.899 174.600 -0.108 0.000 1.350 374 S CA 0.878 59.049 58.200 -0.048 0.000 0.984 374 S CB 1.390 64.592 63.200 0.005 0.000 0.930 374 S HN 0.527 nan 8.310 nan 0.000 0.577 375 K N 0.390 120.743 120.400 -0.079 0.000 2.103 375 K HA -0.010 4.312 4.320 0.004 0.000 0.204 375 K C 2.315 178.850 176.600 -0.108 0.000 1.052 375 K CA 0.978 57.208 56.287 -0.094 0.000 0.945 375 K CB -0.823 31.643 32.500 -0.056 0.000 0.722 375 K HN 0.747 nan 8.250 nan 0.000 0.443 376 A N 0.884 123.665 122.820 -0.065 0.000 1.908 376 A HA -0.242 4.081 4.320 0.004 0.000 0.218 376 A C 1.998 179.432 177.584 -0.250 0.000 1.181 376 A CA 1.994 54.009 52.037 -0.037 0.000 0.627 376 A CB -0.948 18.120 19.000 0.112 0.000 0.818 376 A HN 0.532 nan 8.150 nan 0.000 0.445 377 H N -0.426 118.248 119.070 -0.661 0.000 2.293 377 H HA -0.072 4.487 4.556 0.004 0.000 0.300 377 H C 1.946 176.886 175.328 -0.647 0.000 1.082 377 H CA 2.195 57.498 56.048 -1.240 0.000 1.308 377 H CB -0.291 28.883 29.762 -0.980 0.000 1.375 377 H HN 0.294 nan 8.280 nan 0.000 0.495 378 M N 0.432 119.727 119.600 -0.509 0.000 2.117 378 M HA -0.127 4.356 4.480 0.004 0.000 0.262 378 M C 1.721 177.871 176.300 -0.251 0.000 1.065 378 M CA 1.364 56.405 55.300 -0.431 0.000 1.114 378 M CB -0.766 31.646 32.600 -0.313 0.000 1.361 378 M HN 0.279 nan 8.290 nan 0.000 0.408 379 D N -0.150 120.142 120.400 -0.179 0.000 2.104 379 D HA -0.170 4.472 4.640 0.004 0.000 0.194 379 D C 2.052 178.314 176.300 -0.063 0.000 0.994 379 D CA 1.215 55.158 54.000 -0.096 0.000 0.830 379 D CB -0.344 40.422 40.800 -0.056 0.000 0.959 379 D HN 0.121 nan 8.370 nan 0.000 0.452 380 R N 0.791 121.252 120.500 -0.065 0.000 2.103 380 R HA -0.064 4.278 4.340 0.004 0.000 0.242 380 R C 2.297 178.608 176.300 0.019 0.000 1.142 380 R CA 1.046 57.159 56.100 0.023 0.000 0.960 380 R CB -0.879 29.486 30.300 0.108 0.000 0.858 380 R HN 0.227 nan 8.270 nan 0.000 0.439 381 L N 0.005 121.201 121.223 -0.045 0.000 2.046 381 L HA -0.138 4.204 4.340 0.004 0.000 0.208 381 L C 2.587 179.516 176.870 0.098 0.000 1.077 381 L CA 1.987 56.844 54.840 0.028 0.000 0.747 381 L CB -0.558 41.465 42.059 -0.060 0.000 0.896 381 L HN 0.419 nan 8.230 nan 0.000 0.432 382 E N 0.294 120.490 120.200 -0.006 0.000 2.072 382 E HA -0.275 4.077 4.350 0.004 0.000 0.191 382 E C 2.076 178.671 176.600 -0.008 0.000 0.985 382 E CA 1.170 57.551 56.400 -0.031 0.000 0.801 382 E CB 0.059 29.721 29.700 -0.063 0.000 0.750 382 E HN 0.439 nan 8.360 nan 0.000 0.452 383 E N -0.001 120.205 120.200 0.010 0.000 2.058 383 E HA -0.179 4.174 4.350 0.004 0.000 0.194 383 E C 2.101 178.730 176.600 0.048 0.000 0.997 383 E CA 1.469 57.886 56.400 0.029 0.000 0.801 383 E CB 0.144 29.871 29.700 0.045 0.000 0.746 383 E HN 0.184 nan 8.360 nan 0.000 0.450 384 V N 1.496 121.444 119.914 0.057 0.000 2.307 384 V HA -0.248 3.875 4.120 0.004 0.000 0.245 384 V C 2.319 178.460 176.094 0.079 0.000 1.045 384 V CA 1.985 64.295 62.300 0.017 0.000 1.024 384 V CB -0.862 30.869 31.823 -0.154 0.000 0.651 384 V HN 0.373 nan 8.190 nan 0.000 0.449 385 N N 0.642 119.439 118.700 0.162 0.000 2.043 385 N HA -0.227 4.516 4.740 0.004 0.000 0.193 385 N C 1.801 177.261 175.510 -0.083 0.000 1.037 385 N CA 1.914 54.924 53.050 -0.066 0.000 0.851 385 N CB -0.237 37.975 38.487 -0.459 0.000 1.027 385 N HN 0.416 nan 8.380 nan 0.000 0.422 386 K N 0.115 120.480 120.400 -0.058 0.000 2.063 386 K HA -0.193 4.130 4.320 0.004 0.000 0.208 386 K C 2.042 178.642 176.600 0.001 0.000 1.048 386 K CA 1.467 57.730 56.287 -0.040 0.000 0.928 386 K CB -0.233 32.251 32.500 -0.027 0.000 0.713 386 K HN 0.402 nan 8.250 nan 0.000 0.442 387 E N 0.924 121.146 120.200 0.037 0.000 2.085 387 E HA -0.197 4.156 4.350 0.004 0.000 0.194 387 E C 1.996 178.648 176.600 0.085 0.000 0.994 387 E CA 1.056 57.499 56.400 0.072 0.000 0.801 387 E CB 0.002 29.774 29.700 0.121 0.000 0.743 387 E HN 0.249 nan 8.360 nan 0.000 0.453 388 I N 0.651 121.278 120.570 0.096 0.000 2.142 388 I HA -0.267 3.905 4.170 0.004 0.000 0.240 388 I C 2.638 178.788 176.117 0.056 0.000 1.078 388 I CA 1.494 62.861 61.300 0.110 0.000 1.343 388 I CB -0.349 37.735 38.000 0.140 0.000 1.046 388 I HN 0.199 nan 8.210 nan 0.000 0.405 389 E N 0.416 120.624 120.200 0.013 0.000 2.160 389 E HA -0.261 4.092 4.350 0.004 0.000 0.195 389 E C 2.187 178.788 176.600 0.002 0.000 0.991 389 E CA 1.557 57.952 56.400 -0.009 0.000 0.810 389 E CB 0.009 29.681 29.700 -0.047 0.000 0.742 389 E HN 0.320 nan 8.360 nan 0.000 0.466 390 S N -1.342 114.364 115.700 0.010 0.000 2.446 390 S HA -0.044 4.428 4.470 0.004 0.000 0.225 390 S C 1.644 176.256 174.600 0.021 0.000 1.016 390 S CA 1.404 59.612 58.200 0.013 0.000 0.943 390 S CB 0.077 63.286 63.200 0.014 0.000 0.786 390 S HN 0.483 nan 8.310 nan 0.000 0.508 391 T N -3.893 110.681 114.554 0.034 0.000 3.130 391 T HA 0.381 4.733 4.350 0.004 0.000 0.288 391 T C 0.630 175.351 174.700 0.036 0.000 0.936 391 T CA 0.693 62.812 62.100 0.032 0.000 0.897 391 T CB 0.034 68.925 68.868 0.039 0.000 1.178 391 T HN 0.188 nan 8.240 nan 0.000 0.543 392 S N -0.474 115.254 115.700 0.048 0.000 2.691 392 S HA -0.163 4.309 4.470 0.004 0.000 0.262 392 S C 0.359 175.006 174.600 0.077 0.000 1.284 392 S CA 1.678 59.909 58.200 0.052 0.000 1.372 392 S CB -1.842 61.374 63.200 0.028 0.000 1.693 392 S HN 1.026 nan 8.310 nan 0.000 0.647 393 T N -0.731 113.882 114.554 0.098 0.000 2.590 393 T HA 0.731 5.083 4.350 0.004 0.000 0.282 393 T C -2.040 172.811 174.700 0.251 0.000 0.989 393 T CA 0.088 62.265 62.100 0.128 0.000 1.091 393 T CB 1.568 70.439 68.868 0.006 0.000 1.460 393 T HN 0.840 nan 8.240 nan 0.000 0.499 394 Y N -0.494 119.812 120.300 0.009 0.000 2.620 394 Y HA 0.688 5.240 4.550 0.004 0.000 0.331 394 Y C -1.643 174.271 175.900 0.023 0.000 1.173 394 Y CA -1.246 56.872 58.100 0.030 0.000 1.076 394 Y CB 0.797 39.293 38.460 0.061 0.000 1.336 394 Y HN 0.377 nan 8.280 nan 0.000 0.459 395 Q N 3.259 123.101 119.800 0.069 0.000 2.256 395 Q HA 0.500 4.842 4.340 0.004 0.000 0.257 395 Q C -0.760 175.283 176.000 0.072 0.000 0.936 395 Q CA -0.755 55.038 55.803 -0.017 0.000 0.903 395 Q CB 2.625 31.385 28.738 0.036 0.000 1.263 395 Q HN 0.833 nan 8.270 nan 0.000 0.440 396 L N 2.109 123.334 121.223 0.003 0.000 2.395 396 L HA 0.275 4.618 4.340 0.004 0.000 0.269 396 L C 0.837 177.742 176.870 0.059 0.000 1.133 396 L CA -0.494 54.393 54.840 0.079 0.000 0.812 396 L CB 0.489 42.564 42.059 0.027 0.000 1.125 396 L HN 0.247 nan 8.230 nan 0.000 0.452 397 K N 1.389 121.824 120.400 0.059 0.000 2.168 397 K HA 0.058 4.381 4.320 0.004 0.000 0.258 397 K C 0.266 176.854 176.600 -0.019 0.000 1.010 397 K CA -0.552 55.749 56.287 0.023 0.000 0.929 397 K CB 0.790 33.299 32.500 0.016 0.000 0.998 397 K HN 0.466 nan 8.250 nan 0.000 0.479 398 D N 0.891 121.280 120.400 -0.018 0.000 2.116 398 D HA -0.173 4.470 4.640 0.004 0.000 0.193 398 D C 1.818 178.092 176.300 -0.044 0.000 0.998 398 D CA 2.192 56.171 54.000 -0.035 0.000 0.836 398 D CB -0.416 40.371 40.800 -0.022 0.000 0.951 398 D HN 0.750 nan 8.370 nan 0.000 0.449 399 T N -0.974 113.553 114.554 -0.044 0.000 2.759 399 T HA -0.169 4.183 4.350 0.004 0.000 0.269 399 T C 1.736 176.354 174.700 -0.136 0.000 1.042 399 T CA 1.287 63.360 62.100 -0.044 0.000 1.140 399 T CB -0.394 68.469 68.868 -0.007 0.000 0.864 399 T HN 0.265 nan 8.240 nan 0.000 0.455 400 E N 0.759 120.801 120.200 -0.263 0.000 2.107 400 E HA 0.059 4.412 4.350 0.004 0.000 0.191 400 E C 2.106 178.753 176.600 0.079 0.000 0.982 400 E CA 0.694 56.947 56.400 -0.245 0.000 0.809 400 E CB -0.269 29.355 29.700 -0.127 0.000 0.756 400 E HN 0.320 nan 8.360 nan 0.000 0.459 401 L N 1.180 122.390 121.223 -0.022 0.000 2.017 401 L HA -0.155 4.188 4.340 0.004 0.000 0.208 401 L C 2.083 178.919 176.870 -0.057 0.000 1.073 401 L CA 1.525 56.306 54.840 -0.098 0.000 0.745 401 L CB -0.185 41.776 42.059 -0.164 0.000 0.894 401 L HN 0.091 nan 8.230 nan 0.000 0.432 402 I N -1.742 118.821 120.570 -0.011 0.000 2.142 402 I HA -0.355 3.818 4.170 0.004 0.000 0.240 402 I C 2.406 178.603 176.117 0.132 0.000 1.078 402 I CA 1.797 63.110 61.300 0.021 0.000 1.343 402 I CB -0.582 37.432 38.000 0.023 0.000 1.046 402 I HN 0.341 nan 8.210 nan 0.000 0.405 403 Y N 1.814 122.180 120.300 0.109 0.000 2.165 403 Y HA -0.239 4.313 4.550 0.004 0.000 0.286 403 Y C 2.366 178.471 175.900 0.341 0.000 1.155 403 Y CA 1.717 59.977 58.100 0.266 0.000 1.164 403 Y CB -0.831 37.764 38.460 0.224 0.000 0.978 403 Y HN 0.096 nan 8.280 nan 0.000 0.513 404 G N -0.258 108.702 108.800 0.268 0.000 2.421 404 G HA2 -0.251 3.711 3.960 0.004 0.000 0.216 404 G HA3 -0.251 3.711 3.960 0.004 0.000 0.216 404 G C 1.827 176.686 174.900 -0.069 0.000 1.171 404 G CA 1.068 46.234 45.100 0.111 0.000 0.775 404 G HN 0.626 nan 8.290 nan 0.000 0.543 405 A N 0.908 123.678 122.820 -0.083 0.000 1.877 405 A HA -0.018 4.305 4.320 0.004 0.000 0.216 405 A C 2.304 179.910 177.584 0.036 0.000 1.186 405 A CA 2.003 53.986 52.037 -0.089 0.000 0.620 405 A CB -0.393 18.568 19.000 -0.065 0.000 0.822 405 A HN 0.375 nan 8.150 nan 0.000 0.443 406 K N -1.111 119.349 120.400 0.099 0.000 2.103 406 K HA -0.159 4.163 4.320 0.004 0.000 0.207 406 K C 1.941 178.571 176.600 0.050 0.000 1.048 406 K CA 1.492 57.907 56.287 0.214 0.000 0.930 406 K CB -0.329 32.311 32.500 0.233 0.000 0.716 406 K HN 0.635 nan 8.250 nan 0.000 0.444 407 H N -0.334 118.661 119.070 -0.125 0.000 2.470 407 H HA 0.056 4.615 4.556 0.004 0.000 0.289 407 H C 2.063 177.252 175.328 -0.231 0.000 1.033 407 H CA 1.029 56.897 56.048 -0.301 0.000 1.331 407 H CB 0.207 29.693 29.762 -0.461 0.000 1.414 407 H HN 0.239 nan 8.280 nan 0.000 0.545 408 A N 1.120 123.841 122.820 -0.165 0.000 1.933 408 A HA -0.185 4.137 4.320 0.004 0.000 0.218 408 A C 2.206 179.761 177.584 -0.050 0.000 1.175 408 A CA 1.197 53.023 52.037 -0.352 0.000 0.628 408 A CB -0.816 17.591 19.000 -0.988 0.000 0.814 408 A HN 0.497 nan 8.150 nan 0.000 0.444 409 W N 0.924 122.188 121.300 -0.061 0.000 2.379 409 W HA -0.097 4.566 4.660 0.004 0.000 0.307 409 W C 2.302 178.766 176.519 -0.092 0.000 1.200 409 W CA 1.461 58.828 57.345 0.038 0.000 1.297 409 W CB -0.712 28.776 29.460 0.047 0.000 1.140 409 W HN 0.345 nan 8.180 nan 0.000 0.507 410 R N 0.289 120.690 120.500 -0.165 0.000 2.127 410 R HA -0.182 4.160 4.340 0.004 0.000 0.238 410 R C 1.440 177.556 176.300 -0.307 0.000 1.134 410 R CA 1.748 57.510 56.100 -0.565 0.000 0.975 410 R CB -0.452 29.091 30.300 -1.263 0.000 0.865 410 R HN 0.120 nan 8.270 nan 0.000 0.447 411 N N 0.039 118.630 118.700 -0.181 0.000 2.336 411 N HA 0.031 4.773 4.740 0.004 0.000 0.189 411 N C -0.402 175.065 175.510 -0.070 0.000 1.113 411 N CA 0.485 53.459 53.050 -0.128 0.000 0.858 411 N CB 0.668 39.087 38.487 -0.112 0.000 0.970 411 N HN 0.120 nan 8.380 nan 0.000 0.471 412 A N 1.211 124.038 122.820 0.012 0.000 2.655 412 A HA 0.164 4.486 4.320 0.004 0.000 0.297 412 A C 1.410 178.989 177.584 -0.008 0.000 1.461 412 A CA -0.221 51.830 52.037 0.023 0.000 1.146 412 A CB -0.270 18.800 19.000 0.116 0.000 1.108 412 A HN 0.277 nan 8.150 nan 0.000 0.550 413 S N 2.629 118.289 115.700 -0.067 0.000 2.442 413 S HA -0.170 4.303 4.470 0.004 0.000 0.236 413 S C 1.448 176.020 174.600 -0.046 0.000 1.007 413 S CA 1.116 59.283 58.200 -0.054 0.000 0.965 413 S CB -0.213 62.925 63.200 -0.103 0.000 0.773 413 S HN 0.762 nan 8.310 nan 0.000 0.504 414 R N -0.295 120.143 120.500 -0.102 0.000 2.310 414 R HA 0.252 4.594 4.340 0.004 0.000 0.202 414 R C 0.081 176.394 176.300 0.021 0.000 0.933 414 R CA -0.000 56.049 56.100 -0.084 0.000 1.054 414 R CB -0.184 29.858 30.300 -0.430 0.000 0.985 414 R HN 0.426 nan 8.270 nan 0.000 0.489 415 C N 0.453 119.754 119.300 0.001 0.000 2.273 415 C HA 0.246 4.709 4.460 0.004 0.000 0.328 415 C C 1.805 176.750 174.990 -0.076 0.000 1.275 415 C CA -0.688 58.352 59.018 0.036 0.000 1.704 415 C CB 0.736 28.565 27.740 0.149 0.000 2.326 415 C HN 0.264 nan 8.230 nan 0.000 0.517 416 V N 5.834 125.654 119.914 -0.157 0.000 3.406 416 V HA 0.217 4.339 4.120 0.004 0.000 0.263 416 V C 1.763 177.859 176.094 0.003 0.000 1.172 416 V CA 2.040 64.128 62.300 -0.354 0.000 1.140 416 V CB -0.054 31.590 31.823 -0.298 0.000 0.784 416 V HN 1.071 nan 8.190 nan 0.000 0.467 417 G N -0.643 108.204 108.800 0.078 0.000 3.448 417 G HA2 0.056 4.019 3.960 0.004 0.000 0.261 417 G HA3 0.056 4.019 3.960 0.004 0.000 0.261 417 G C 1.206 176.155 174.900 0.082 0.000 1.173 417 G CA -0.347 44.819 45.100 0.110 0.000 0.835 417 G HN 0.423 nan 8.290 nan 0.000 0.534 418 R N -0.184 120.322 120.500 0.010 0.000 2.328 418 R HA 0.104 4.447 4.340 0.004 0.000 0.207 418 R C 2.039 177.875 176.300 -0.773 0.000 1.056 418 R CA 0.172 56.036 56.100 -0.393 0.000 1.016 418 R CB -0.157 30.015 30.300 -0.214 0.000 0.872 418 R HN 0.470 nan 8.270 nan 0.000 0.471 419 I N 0.993 121.205 120.570 -0.597 0.000 2.530 419 I HA -0.267 3.906 4.170 0.004 0.000 0.257 419 I C 1.276 177.217 176.117 -0.293 0.000 1.179 419 I CA 1.357 62.389 61.300 -0.445 0.000 1.440 419 I CB 0.158 38.125 38.000 -0.056 0.000 1.087 419 I HN 0.210 nan 8.210 nan 0.000 0.440 420 Q N 0.549 120.141 119.800 -0.346 0.000 2.403 420 Q HA -0.108 4.234 4.340 0.004 0.000 0.203 420 Q C 1.642 177.134 176.000 -0.846 0.000 0.932 420 Q CA 0.491 56.079 55.803 -0.358 0.000 0.945 420 Q CB -0.242 28.457 28.738 -0.064 0.000 1.045 420 Q HN 0.793 nan 8.270 nan 0.000 0.511 421 W N 1.556 122.041 121.300 -1.358 0.000 2.290 421 W HA -0.282 4.380 4.660 0.004 0.000 0.311 421 W C 1.405 177.524 176.519 -0.668 0.000 1.238 421 W CA 1.722 58.110 57.345 -1.596 0.000 1.255 421 W CB -1.329 27.444 29.460 -1.145 0.000 1.145 421 W HN 0.186 nan 8.180 nan 0.000 0.506 422 S N 1.106 115.879 115.700 -1.546 0.000 2.515 422 S HA -0.040 4.432 4.470 0.004 0.000 0.231 422 S C 0.562 174.857 174.600 -0.509 0.000 0.987 422 S CA 0.593 58.031 58.200 -1.271 0.000 0.936 422 S CB -0.367 61.970 63.200 -1.438 0.000 0.766 422 S HN 0.071 nan 8.310 nan 0.000 0.528 423 K N 1.728 121.931 120.400 -0.328 0.000 2.290 423 K HA 0.593 4.916 4.320 0.004 0.000 0.250 423 K C -1.157 175.525 176.600 0.136 0.000 1.092 423 K CA -0.211 56.034 56.287 -0.071 0.000 1.006 423 K CB 0.910 33.409 32.500 -0.001 0.000 1.549 423 K HN 0.307 nan 8.250 nan 0.000 0.436 424 L N 1.549 122.836 121.223 0.108 0.000 2.476 424 L HA 0.377 4.720 4.340 0.004 0.000 0.269 424 L C -1.410 175.447 176.870 -0.021 0.000 0.965 424 L CA -0.615 54.321 54.840 0.161 0.000 0.845 424 L CB 2.069 44.306 42.059 0.298 0.000 1.259 424 L HN 0.361 nan 8.230 nan 0.000 0.403 425 Q N 3.261 123.001 119.800 -0.101 0.000 2.294 425 Q HA 0.555 4.898 4.340 0.004 0.000 0.257 425 Q C -1.578 174.086 176.000 -0.559 0.000 0.955 425 Q CA -0.107 55.469 55.803 -0.379 0.000 0.936 425 Q CB 1.290 29.739 28.738 -0.483 0.000 1.188 425 Q HN 0.535 nan 8.270 nan 0.000 0.420 426 V N 6.143 125.726 119.914 -0.551 0.000 2.347 426 V HA 0.408 4.531 4.120 0.004 0.000 0.280 426 V C -0.760 174.998 176.094 -0.560 0.000 1.021 426 V CA -0.558 61.477 62.300 -0.442 0.000 0.847 426 V CB 0.425 32.107 31.823 -0.235 0.000 0.990 426 V HN 0.644 nan 8.190 nan 0.000 0.444 427 F N 2.695 122.521 119.950 -0.207 0.000 2.385 427 F HA 0.370 4.899 4.527 0.004 0.000 0.360 427 F C 0.521 176.167 175.800 -0.257 0.000 1.122 427 F CA -1.068 56.811 58.000 -0.202 0.000 1.090 427 F CB 1.044 39.937 39.000 -0.178 0.000 1.150 427 F HN 0.426 nan 8.300 nan 0.000 0.472 428 D N 3.347 123.721 120.400 -0.043 0.000 2.374 428 D HA 0.328 4.971 4.640 0.004 0.000 0.240 428 D C 0.211 176.355 176.300 -0.261 0.000 1.229 428 D CA 0.128 54.032 54.000 -0.160 0.000 0.895 428 D CB 1.042 41.787 40.800 -0.092 0.000 1.046 428 D HN 0.608 nan 8.370 nan 0.000 0.498 429 A N 4.615 127.092 122.820 -0.572 0.000 2.610 429 A HA 0.155 4.477 4.320 0.004 0.000 0.286 429 A C 1.635 178.934 177.584 -0.474 0.000 1.306 429 A CA -0.391 51.047 52.037 -0.998 0.000 0.942 429 A CB -0.014 17.846 19.000 -1.901 0.000 1.112 429 A HN 0.536 nan 8.150 nan 0.000 0.527 430 R N 0.452 120.797 120.500 -0.258 0.000 2.285 430 R HA -0.089 4.253 4.340 0.004 0.000 0.213 430 R C 0.666 176.920 176.300 -0.076 0.000 1.068 430 R CA 1.258 57.274 56.100 -0.139 0.000 1.004 430 R CB 0.026 30.288 30.300 -0.064 0.000 0.873 430 R HN 0.682 nan 8.270 nan 0.000 0.467 431 D N -0.910 119.479 120.400 -0.018 0.000 2.339 431 D HA -0.052 4.590 4.640 0.004 0.000 0.217 431 D C 0.353 176.730 176.300 0.129 0.000 1.050 431 D CA -0.276 53.763 54.000 0.064 0.000 0.856 431 D CB -0.423 40.438 40.800 0.102 0.000 0.922 431 D HN -0.017 nan 8.370 nan 0.000 0.518 432 C N 1.251 120.627 119.300 0.127 0.000 2.662 432 C HA 0.432 4.894 4.460 0.004 0.000 0.420 432 C C 1.867 177.029 174.990 0.287 0.000 1.314 432 C CA 0.851 60.029 59.018 0.267 0.000 1.963 432 C CB 0.004 27.950 27.740 0.344 0.000 2.686 432 C HN 0.593 nan 8.230 nan 0.000 0.609 433 T N 0.239 115.002 114.554 0.349 0.000 2.966 433 T HA 0.244 4.596 4.350 0.004 0.000 0.254 433 T C 0.374 175.250 174.700 0.293 0.000 0.961 433 T CA 0.628 62.955 62.100 0.379 0.000 0.915 433 T CB -0.155 68.855 68.868 0.236 0.000 1.186 433 T HN 0.863 nan 8.240 nan 0.000 0.505 434 T N -1.401 113.300 114.554 0.246 0.000 2.916 434 T HA 0.818 5.171 4.350 0.004 0.000 0.292 434 T C 1.492 176.275 174.700 0.139 0.000 1.064 434 T CA -0.220 61.977 62.100 0.162 0.000 1.011 434 T CB 1.563 70.540 68.868 0.182 0.000 1.152 434 T HN 0.125 nan 8.240 nan 0.000 0.510 435 A N 0.141 123.022 122.820 0.101 0.000 1.933 435 A HA -0.070 4.252 4.320 0.004 0.000 0.218 435 A C 2.006 179.543 177.584 -0.078 0.000 1.175 435 A CA 1.871 53.939 52.037 0.051 0.000 0.628 435 A CB -1.487 17.617 19.000 0.172 0.000 0.814 435 A HN 1.013 nan 8.150 nan 0.000 0.444 436 H N -0.776 118.329 119.070 0.060 0.000 2.387 436 H HA -0.013 4.546 4.556 0.004 0.000 0.299 436 H C 2.356 177.677 175.328 -0.012 0.000 1.090 436 H CA 1.547 57.576 56.048 -0.031 0.000 1.332 436 H CB -0.252 29.595 29.762 0.141 0.000 1.386 436 H HN 0.488 nan 8.280 nan 0.000 0.516 437 G N -0.044 108.871 108.800 0.192 0.000 2.402 437 G HA2 -0.250 3.713 3.960 0.004 0.000 0.216 437 G HA3 -0.250 3.713 3.960 0.004 0.000 0.216 437 G C 1.611 176.675 174.900 0.273 0.000 1.162 437 G CA 0.915 46.149 45.100 0.223 0.000 0.777 437 G HN 0.288 nan 8.290 nan 0.000 0.539 438 M N -0.454 119.235 119.600 0.148 0.000 2.108 438 M HA 0.025 4.508 4.480 0.004 0.000 0.261 438 M C 2.300 178.655 176.300 0.091 0.000 1.066 438 M CA 1.289 56.618 55.300 0.047 0.000 1.107 438 M CB -0.438 31.966 32.600 -0.327 0.000 1.356 438 M HN 0.307 nan 8.290 nan 0.000 0.406 439 F N 1.260 121.011 119.950 -0.331 0.000 2.069 439 F HA -0.318 4.212 4.527 0.004 0.000 0.298 439 F C 2.178 177.879 175.800 -0.165 0.000 1.113 439 F CA 2.008 59.747 58.000 -0.434 0.000 1.214 439 F CB -0.234 38.142 39.000 -1.040 0.000 0.978 439 F HN 0.168 nan 8.300 nan 0.000 0.474 440 N N -0.423 118.119 118.700 -0.263 0.000 2.043 440 N HA -0.273 4.470 4.740 0.004 0.000 0.193 440 N C 1.802 177.155 175.510 -0.262 0.000 1.037 440 N CA 2.157 55.004 53.050 -0.337 0.000 0.851 440 N CB -0.792 37.575 38.487 -0.199 0.000 1.027 440 N HN 0.469 nan 8.380 nan 0.000 0.422 441 Y N 0.585 120.839 120.300 -0.076 0.000 2.114 441 Y HA -0.160 4.392 4.550 0.004 0.000 0.282 441 Y C 2.229 178.076 175.900 -0.088 0.000 1.165 441 Y CA 1.486 59.556 58.100 -0.051 0.000 1.148 441 Y CB -0.196 38.344 38.460 0.132 0.000 0.972 441 Y HN 0.142 nan 8.280 nan 0.000 0.504 442 I N -1.545 119.112 120.570 0.144 0.000 2.286 442 I HA -0.366 3.807 4.170 0.004 0.000 0.248 442 I C 2.317 178.378 176.117 -0.093 0.000 1.115 442 I CA 0.967 62.292 61.300 0.041 0.000 1.392 442 I CB -0.554 37.475 38.000 0.049 0.000 1.065 442 I HN 0.343 nan 8.210 nan 0.000 0.418 443 C N 0.803 119.937 119.300 -0.277 0.000 2.425 443 C HA -0.121 4.341 4.460 0.004 0.000 0.277 443 C C 2.602 177.491 174.990 -0.168 0.000 1.280 443 C CA 0.800 59.645 59.018 -0.289 0.000 1.744 443 C CB -1.382 26.054 27.740 -0.507 0.000 1.989 443 C HN 0.550 nan 8.230 nan 0.000 0.491 444 N N -0.101 118.480 118.700 -0.198 0.000 2.244 444 N HA -0.130 4.612 4.740 0.004 0.000 0.183 444 N C 1.434 176.832 175.510 -0.187 0.000 1.016 444 N CA 1.296 54.217 53.050 -0.215 0.000 0.866 444 N CB -0.757 37.531 38.487 -0.333 0.000 0.980 444 N HN 0.765 nan 8.380 nan 0.000 0.430 445 H N 0.219 119.134 119.070 -0.258 0.000 2.326 445 H HA 0.015 4.573 4.556 0.004 0.000 0.301 445 H C 1.823 177.173 175.328 0.037 0.000 1.081 445 H CA 1.347 57.314 56.048 -0.136 0.000 1.334 445 H CB 0.151 29.887 29.762 -0.044 0.000 1.385 445 H HN -0.113 nan 8.280 nan 0.000 0.504 446 V N 1.076 121.125 119.914 0.224 0.000 2.287 446 V HA -0.271 3.852 4.120 0.004 0.000 0.248 446 V C 2.489 178.657 176.094 0.122 0.000 1.053 446 V CA 2.307 64.700 62.300 0.155 0.000 1.027 446 V CB -0.546 31.295 31.823 0.031 0.000 0.646 446 V HN 0.413 nan 8.190 nan 0.000 0.447 447 K N -0.997 119.445 120.400 0.069 0.000 2.057 447 K HA -0.231 4.092 4.320 0.004 0.000 0.206 447 K C 2.267 178.912 176.600 0.074 0.000 1.050 447 K CA 1.873 58.189 56.287 0.048 0.000 0.935 447 K CB -0.350 32.157 32.500 0.012 0.000 0.715 447 K HN 0.537 nan 8.250 nan 0.000 0.439 448 Y N 0.668 120.975 120.300 0.011 0.000 2.145 448 Y HA -0.202 4.351 4.550 0.004 0.000 0.286 448 Y C 1.941 177.900 175.900 0.099 0.000 1.145 448 Y CA 1.756 59.891 58.100 0.059 0.000 1.148 448 Y CB -0.409 38.111 38.460 0.099 0.000 0.981 448 Y HN 0.141 nan 8.280 nan 0.000 0.507 449 A N -0.710 122.217 122.820 0.179 0.000 1.898 449 A HA -0.140 4.182 4.320 0.004 0.000 0.216 449 A C 2.210 179.824 177.584 0.050 0.000 1.181 449 A CA 2.127 54.241 52.037 0.127 0.000 0.620 449 A CB -1.300 17.875 19.000 0.291 0.000 0.819 449 A HN 0.512 nan 8.150 nan 0.000 0.442 450 T N -0.319 114.274 114.554 0.065 0.000 2.708 450 T HA -0.136 4.216 4.350 0.004 0.000 0.266 450 T C 1.025 175.718 174.700 -0.011 0.000 1.037 450 T CA 1.126 63.257 62.100 0.051 0.000 1.146 450 T CB -0.539 68.361 68.868 0.053 0.000 0.865 450 T HN 0.734 nan 8.240 nan 0.000 0.435 451 N N 0.972 119.636 118.700 -0.060 0.000 2.714 451 N HA -0.254 4.488 4.740 0.004 0.000 0.252 451 N C -0.661 174.816 175.510 -0.055 0.000 1.014 451 N CA 0.429 53.423 53.050 -0.094 0.000 0.735 451 N CB -0.697 37.692 38.487 -0.164 0.000 0.924 451 N HN 0.475 nan 8.380 nan 0.000 0.540 452 K N -2.017 118.363 120.400 -0.032 0.000 3.020 452 K HA -0.272 4.050 4.320 0.004 0.000 0.266 452 K C 0.987 177.566 176.600 -0.035 0.000 1.067 452 K CA 0.973 57.242 56.287 -0.029 0.000 0.780 452 K CB -1.712 30.769 32.500 -0.032 0.000 1.220 452 K HN 0.868 nan 8.250 nan 0.000 0.483 453 G N 0.432 109.216 108.800 -0.025 0.000 2.238 453 G HA2 -0.322 3.641 3.960 0.004 0.000 0.217 453 G HA3 -0.322 3.641 3.960 0.004 0.000 0.217 453 G C -0.139 174.742 174.900 -0.033 0.000 0.996 453 G CA 0.111 45.194 45.100 -0.029 0.000 0.632 453 G HN 0.479 nan 8.290 nan 0.000 0.503 454 N N 1.464 120.134 118.700 -0.050 0.000 3.083 454 N HA 0.447 5.189 4.740 0.004 0.000 0.260 454 N C 0.679 176.152 175.510 -0.060 0.000 1.163 454 N CA -0.536 52.467 53.050 -0.078 0.000 1.060 454 N CB -0.151 38.286 38.487 -0.082 0.000 1.345 454 N HN 0.345 nan 8.380 nan 0.000 0.515 455 L N 2.033 123.249 121.223 -0.011 0.000 2.543 455 L HA 0.081 4.424 4.340 0.004 0.000 0.285 455 L C 0.622 177.597 176.870 0.174 0.000 1.236 455 L CA 0.483 55.391 54.840 0.112 0.000 0.871 455 L CB 0.191 42.424 42.059 0.290 0.000 1.121 455 L HN 0.374 nan 8.230 nan 0.000 0.501 456 R N 1.564 122.168 120.500 0.172 0.000 2.561 456 R HA 0.345 4.688 4.340 0.004 0.000 0.297 456 R C -0.734 175.723 176.300 0.263 0.000 0.969 456 R CA -0.648 55.574 56.100 0.203 0.000 0.879 456 R CB 2.112 32.379 30.300 -0.055 0.000 1.178 456 R HN 0.570 nan 8.270 nan 0.000 0.445 457 S N 1.455 117.322 115.700 0.279 0.000 2.549 457 S HA 0.459 4.931 4.470 0.004 0.000 0.283 457 S C -0.267 174.395 174.600 0.103 0.000 1.320 457 S CA -0.112 58.155 58.200 0.112 0.000 1.058 457 S CB 1.147 64.385 63.200 0.063 0.000 0.882 457 S HN 0.695 nan 8.310 nan 0.000 0.498 458 A N 2.578 125.413 122.820 0.026 0.000 2.610 458 A HA 0.845 5.168 4.320 0.004 0.000 0.291 458 A C -1.352 176.237 177.584 0.008 0.000 1.086 458 A CA -0.680 51.313 52.037 -0.073 0.000 0.677 458 A CB 1.175 20.091 19.000 -0.139 0.000 1.278 458 A HN 0.806 nan 8.150 nan 0.000 0.414 459 I N 0.115 120.680 120.570 -0.009 0.000 2.692 459 I HA 0.617 4.790 4.170 0.004 0.000 0.293 459 I C -1.285 174.932 176.117 0.167 0.000 1.200 459 I CA -0.031 61.388 61.300 0.199 0.000 1.036 459 I CB 2.388 40.447 38.000 0.098 0.000 1.258 459 I HN 0.595 nan 8.210 nan 0.000 0.421 460 T N 7.910 122.606 114.554 0.237 0.000 2.786 460 T HA 0.576 4.929 4.350 0.004 0.000 0.283 460 T C -0.387 174.137 174.700 -0.293 0.000 0.992 460 T CA -0.225 61.868 62.100 -0.012 0.000 0.954 460 T CB 0.893 69.763 68.868 0.004 0.000 0.934 460 T HN 0.304 nan 8.240 nan 0.000 0.440 461 I N 4.193 124.507 120.570 -0.427 0.000 2.354 461 I HA 0.401 4.573 4.170 0.004 0.000 0.286 461 I C -0.473 175.343 176.117 -0.502 0.000 1.007 461 I CA -0.664 60.392 61.300 -0.406 0.000 1.167 461 I CB 0.611 38.346 38.000 -0.441 0.000 1.320 461 I HN 0.458 nan 8.210 nan 0.000 0.458 462 F N 6.556 126.436 119.950 -0.117 0.000 2.368 462 F HA 0.429 4.958 4.527 0.004 0.000 0.315 462 F C -1.831 173.845 175.800 -0.206 0.000 1.145 462 F CA -2.379 55.474 58.000 -0.245 0.000 1.095 462 F CB -0.166 38.708 39.000 -0.211 0.000 1.286 462 F HN 0.236 nan 8.300 nan 0.000 0.530 463 P HA -0.064 nan 4.420 nan 0.000 0.263 463 P C -0.926 176.294 177.300 -0.134 0.000 1.168 463 P CA 0.097 63.004 63.100 -0.321 0.000 0.759 463 P CB 0.144 31.404 31.700 -0.733 0.000 0.782 464 Q N 3.219 122.904 119.800 -0.192 0.000 2.492 464 Q HA 0.133 4.475 4.340 0.004 0.000 0.238 464 Q C 0.195 176.065 176.000 -0.218 0.000 1.045 464 Q CA -0.619 54.882 55.803 -0.503 0.000 0.934 464 Q CB 0.716 28.872 28.738 -0.970 0.000 1.276 464 Q HN 0.333 nan 8.270 nan 0.000 0.521 465 R N 0.417 120.787 120.500 -0.216 0.000 2.590 465 R HA 0.035 4.378 4.340 0.004 0.000 0.274 465 R C 0.206 176.456 176.300 -0.083 0.000 1.061 465 R CA 0.912 56.968 56.100 -0.072 0.000 1.081 465 R CB 0.603 30.860 30.300 -0.071 0.000 0.984 465 R HN 0.968 nan 8.270 nan 0.000 0.448 466 T N -0.701 113.845 114.554 -0.013 0.000 3.571 466 T HA 0.004 4.357 4.350 0.004 0.000 0.217 466 T C 0.933 175.625 174.700 -0.014 0.000 0.925 466 T CA 0.289 62.369 62.100 -0.033 0.000 1.376 466 T CB -0.227 68.615 68.868 -0.043 0.000 1.375 466 T HN 0.722 nan 8.240 nan 0.000 0.404 467 D N 0.842 121.251 120.400 0.015 0.000 2.369 467 D HA 0.280 4.923 4.640 0.004 0.000 0.211 467 D C 1.603 177.944 176.300 0.068 0.000 1.077 467 D CA 0.663 54.684 54.000 0.036 0.000 0.842 467 D CB -0.228 40.593 40.800 0.035 0.000 0.947 467 D HN 0.926 nan 8.370 nan 0.000 0.509 468 G N 1.069 109.917 108.800 0.079 0.000 2.176 468 G HA2 -0.338 3.624 3.960 0.004 0.000 0.253 468 G HA3 -0.338 3.624 3.960 0.004 0.000 0.253 468 G C 0.941 175.886 174.900 0.076 0.000 0.979 468 G CA 0.441 45.577 45.100 0.061 0.000 0.641 468 G HN 0.461 nan 8.290 nan 0.000 0.530 469 K N -0.603 119.888 120.400 0.152 0.000 2.374 469 K HA 0.293 4.616 4.320 0.004 0.000 0.202 469 K C 0.574 177.109 176.600 -0.108 0.000 1.040 469 K CA 0.147 56.474 56.287 0.067 0.000 1.085 469 K CB 0.439 32.996 32.500 0.096 0.000 0.873 469 K HN 0.468 nan 8.250 nan 0.000 0.539 470 H N 0.098 119.177 119.070 0.014 0.000 2.575 470 H HA 0.180 4.739 4.556 0.004 0.000 0.256 470 H C -0.983 174.351 175.328 0.009 0.000 1.162 470 H CA -0.892 55.156 56.048 0.000 0.000 0.969 470 H CB 0.166 29.948 29.762 0.034 0.000 1.796 470 H HN 0.002 nan 8.280 nan 0.000 0.607 471 D N 0.356 120.807 120.400 0.085 0.000 2.449 471 D HA 0.006 4.648 4.640 0.004 0.000 0.236 471 D C -0.101 176.224 176.300 0.041 0.000 1.149 471 D CA 0.607 54.676 54.000 0.115 0.000 0.878 471 D CB 0.517 41.355 40.800 0.063 0.000 1.198 471 D HN 0.089 nan 8.370 nan 0.000 0.446 472 F N 1.870 121.837 119.950 0.029 0.000 2.421 472 F HA 0.461 4.990 4.527 0.004 0.000 0.337 472 F C 0.813 176.625 175.800 0.019 0.000 1.105 472 F CA -0.382 57.618 58.000 -0.001 0.000 1.049 472 F CB 1.018 40.019 39.000 0.002 0.000 1.139 472 F HN -0.130 nan 8.300 nan 0.000 0.479 473 R N 1.687 122.274 120.500 0.144 0.000 2.668 473 R HA 0.519 4.862 4.340 0.004 0.000 0.272 473 R C -1.808 174.621 176.300 0.215 0.000 1.019 473 R CA -0.937 55.258 56.100 0.157 0.000 0.894 473 R CB 2.079 32.444 30.300 0.108 0.000 1.228 473 R HN 0.362 nan 8.270 nan 0.000 0.460 474 V N 3.121 123.148 119.914 0.189 0.000 2.311 474 V HA 0.154 4.277 4.120 0.004 0.000 0.275 474 V C 0.361 176.625 176.094 0.284 0.000 1.022 474 V CA -0.502 61.917 62.300 0.199 0.000 0.830 474 V CB 1.073 32.957 31.823 0.102 0.000 1.012 474 V HN 0.727 nan 8.190 nan 0.000 0.452 475 W N 2.393 123.736 121.300 0.071 0.000 2.421 475 W HA -0.046 4.617 4.660 0.004 0.000 0.270 475 W C 1.024 177.607 176.519 0.106 0.000 1.233 475 W CA -0.128 57.338 57.345 0.202 0.000 1.226 475 W CB -0.765 28.936 29.460 0.401 0.000 1.121 475 W HN 0.513 nan 8.180 nan 0.000 0.579 476 N N -0.062 118.695 118.700 0.095 0.000 2.492 476 N HA 0.026 4.769 4.740 0.004 0.000 0.260 476 N C 1.355 176.703 175.510 -0.270 0.000 1.215 476 N CA 0.807 53.593 53.050 -0.440 0.000 0.923 476 N CB 0.855 39.166 38.487 -0.294 0.000 1.092 476 N HN -0.098 nan 8.380 nan 0.000 0.448 477 S N 1.165 116.666 115.700 -0.332 0.000 2.414 477 S HA -0.042 4.431 4.470 0.004 0.000 0.227 477 S C 0.317 174.808 174.600 -0.181 0.000 1.022 477 S CA 0.676 58.776 58.200 -0.167 0.000 0.958 477 S CB 0.066 63.212 63.200 -0.090 0.000 0.797 477 S HN 0.656 nan 8.310 nan 0.000 0.493 478 Q N -0.550 119.116 119.800 -0.224 0.000 2.389 478 Q HA 0.507 4.850 4.340 0.004 0.000 0.277 478 Q C 0.224 176.067 176.000 -0.262 0.000 1.082 478 Q CA -0.489 55.177 55.803 -0.228 0.000 0.810 478 Q CB 2.098 30.743 28.738 -0.155 0.000 1.374 478 Q HN 0.127 nan 8.270 nan 0.000 0.422 479 L N 0.985 122.052 121.223 -0.259 0.000 2.079 479 L HA -0.038 4.304 4.340 0.004 0.000 0.210 479 L C 0.516 177.222 176.870 -0.273 0.000 1.081 479 L CA 1.392 56.096 54.840 -0.227 0.000 0.752 479 L CB -0.099 41.825 42.059 -0.224 0.000 0.896 479 L HN 0.506 nan 8.230 nan 0.000 0.433 480 I N -0.298 120.026 120.570 -0.411 0.000 2.447 480 I HA 0.382 4.555 4.170 0.004 0.000 0.287 480 I C -0.392 175.120 176.117 -1.008 0.000 1.023 480 I CA -0.395 60.506 61.300 -0.665 0.000 1.083 480 I CB 1.675 39.223 38.000 -0.754 0.000 1.245 480 I HN 0.056 nan 8.210 nan 0.000 0.434 481 R N 4.263 124.290 120.500 -0.788 0.000 2.692 481 R HA 0.450 4.793 4.340 0.004 0.000 0.269 481 R C -1.734 174.307 176.300 -0.431 0.000 1.030 481 R CA -1.054 54.688 56.100 -0.597 0.000 0.882 481 R CB 2.353 32.522 30.300 -0.219 0.000 1.250 481 R HN 0.390 nan 8.270 nan 0.000 0.465 482 Y N 0.470 120.782 120.300 0.019 0.000 2.299 482 Y HA 0.438 4.990 4.550 0.004 0.000 0.326 482 Y C 0.976 176.917 175.900 0.068 0.000 1.164 482 Y CA -0.564 57.595 58.100 0.098 0.000 1.234 482 Y CB 1.302 39.895 38.460 0.222 0.000 1.219 482 Y HN 0.645 nan 8.280 nan 0.000 0.497 483 A N 1.750 124.701 122.820 0.219 0.000 2.386 483 A HA 0.570 4.892 4.320 0.004 0.000 0.246 483 A C 0.455 177.925 177.584 -0.190 0.000 1.089 483 A CA 0.332 52.350 52.037 -0.032 0.000 0.790 483 A CB -0.228 18.759 19.000 -0.021 0.000 1.042 483 A HN 0.889 nan 8.150 nan 0.000 0.497 484 G N -0.746 107.804 108.800 -0.417 0.000 2.617 484 G HA2 0.591 4.554 3.960 0.004 0.000 0.306 484 G HA3 0.591 4.554 3.960 0.004 0.000 0.306 484 G C -1.515 173.087 174.900 -0.496 0.000 1.360 484 G CA -0.321 44.582 45.100 -0.330 0.000 0.983 484 G HN 0.548 nan 8.290 nan 0.000 0.496 485 Y N 0.656 120.967 120.300 0.019 0.000 2.346 485 Y HA 0.479 5.032 4.550 0.004 0.000 0.332 485 Y C 0.227 176.123 175.900 -0.007 0.000 0.985 485 Y CA -1.196 56.913 58.100 0.014 0.000 1.112 485 Y CB 2.625 41.095 38.460 0.016 0.000 1.170 485 Y HN 0.483 nan 8.280 nan 0.000 0.447 486 K N 3.371 123.849 120.400 0.129 0.000 2.312 486 K HA 0.232 4.554 4.320 0.004 0.000 0.287 486 K C -0.479 176.160 176.600 0.065 0.000 1.062 486 K CA -0.220 56.108 56.287 0.068 0.000 0.934 486 K CB 0.572 33.096 32.500 0.039 0.000 1.027 486 K HN 0.497 nan 8.250 nan 0.000 0.478 487 Q N 5.010 124.836 119.800 0.044 0.000 2.260 487 Q HA 0.189 4.532 4.340 0.004 0.000 0.242 487 Q C -1.690 174.317 176.000 0.012 0.000 0.932 487 Q CA -2.003 53.814 55.803 0.023 0.000 0.891 487 Q CB 0.812 29.558 28.738 0.012 0.000 1.222 487 Q HN 0.540 nan 8.270 nan 0.000 0.453 488 P HA -0.144 nan 4.420 nan 0.000 0.225 488 P C 0.304 177.604 177.300 -0.000 0.000 1.148 488 P CA 1.111 64.211 63.100 0.000 0.000 0.779 488 P CB 0.288 31.985 31.700 -0.006 0.000 0.780 489 D N -1.281 119.118 120.400 -0.000 0.000 2.340 489 D HA 0.083 4.726 4.640 0.004 0.000 0.220 489 D C 1.514 177.815 176.300 0.003 0.000 1.039 489 D CA 0.621 54.621 54.000 -0.001 0.000 0.866 489 D CB -0.691 40.108 40.800 -0.003 0.000 0.913 489 D HN 0.255 nan 8.370 nan 0.000 0.523 490 G N 0.014 108.818 108.800 0.005 0.000 2.234 490 G HA2 -0.288 3.674 3.960 0.004 0.000 0.235 490 G HA3 -0.288 3.674 3.960 0.004 0.000 0.235 490 G C 0.518 175.423 174.900 0.009 0.000 0.997 490 G CA 0.378 45.483 45.100 0.007 0.000 0.623 490 G HN 0.828 nan 8.290 nan 0.000 0.514 491 S N -0.278 115.427 115.700 0.008 0.000 2.634 491 S HA 0.692 5.165 4.470 0.004 0.000 0.261 491 S C -0.009 174.598 174.600 0.012 0.000 1.271 491 S CA 0.743 58.948 58.200 0.008 0.000 0.985 491 S CB 1.868 65.072 63.200 0.006 0.000 0.968 491 S HN 0.697 nan 8.310 nan 0.000 0.568 492 T N 1.538 116.096 114.554 0.006 0.000 2.848 492 T HA 0.524 4.877 4.350 0.004 0.000 0.285 492 T C -1.055 173.648 174.700 0.005 0.000 0.995 492 T CA -0.535 61.570 62.100 0.009 0.000 0.970 492 T CB 1.199 70.055 68.868 -0.020 0.000 0.976 492 T HN 0.619 nan 8.240 nan 0.000 0.441 493 L N 3.397 124.658 121.223 0.064 0.000 2.295 493 L HA 0.798 5.140 4.340 0.004 0.000 0.285 493 L C 0.643 177.565 176.870 0.087 0.000 1.035 493 L CA 1.101 55.990 54.840 0.083 0.000 0.806 493 L CB 0.202 42.340 42.059 0.132 0.000 1.214 493 L HN 0.982 nan 8.230 nan 0.000 0.426 494 G N 3.835 112.605 108.800 -0.049 0.000 2.499 494 G HA2 -0.226 3.737 3.960 0.004 0.000 0.232 494 G HA3 -0.226 3.737 3.960 0.004 0.000 0.232 494 G C -0.740 173.873 174.900 -0.478 0.000 1.251 494 G CA -0.008 45.004 45.100 -0.146 0.000 0.917 494 G HN 0.861 nan 8.290 nan 0.000 0.580 495 D N 1.609 121.838 120.400 -0.285 0.000 2.339 495 D HA 0.495 5.138 4.640 0.004 0.000 0.241 495 D C -0.871 175.346 176.300 -0.139 0.000 1.183 495 D CA -1.774 52.059 54.000 -0.278 0.000 0.859 495 D CB 1.292 42.213 40.800 0.202 0.000 1.067 495 D HN -0.007 nan 8.370 nan 0.000 0.484 496 P HA -0.126 nan 4.420 nan 0.000 0.218 496 P C 0.936 178.232 177.300 -0.006 0.000 1.148 496 P CA 1.067 64.127 63.100 -0.067 0.000 0.822 496 P CB 0.267 31.932 31.700 -0.058 0.000 0.784 497 A N -0.445 122.395 122.820 0.034 0.000 2.019 497 A HA -0.145 4.177 4.320 0.004 0.000 0.219 497 A C 1.716 179.344 177.584 0.073 0.000 1.164 497 A CA 1.437 53.518 52.037 0.073 0.000 0.644 497 A CB -0.929 18.144 19.000 0.122 0.000 0.805 497 A HN 0.173 nan 8.150 nan 0.000 0.449 498 N N -0.247 118.491 118.700 0.062 0.000 2.251 498 N HA 0.124 4.867 4.740 0.004 0.000 0.217 498 N C 1.163 176.687 175.510 0.022 0.000 1.124 498 N CA 0.271 53.363 53.050 0.071 0.000 0.843 498 N CB 0.610 39.153 38.487 0.094 0.000 1.024 498 N HN 0.226 nan 8.380 nan 0.000 0.501 499 V N 1.207 121.110 119.914 -0.018 0.000 2.255 499 V HA -0.281 3.841 4.120 0.004 0.000 0.247 499 V C 2.654 178.711 176.094 -0.061 0.000 1.051 499 V CA 1.847 64.114 62.300 -0.054 0.000 1.018 499 V CB -0.440 31.365 31.823 -0.030 0.000 0.641 499 V HN 0.378 nan 8.190 nan 0.000 0.445 500 Q N -0.924 118.841 119.800 -0.058 0.000 2.084 500 Q HA -0.248 4.094 4.340 0.004 0.000 0.202 500 Q C 2.177 178.038 176.000 -0.231 0.000 0.978 500 Q CA 2.195 57.914 55.803 -0.141 0.000 0.844 500 Q CB -0.222 28.421 28.738 -0.159 0.000 0.898 500 Q HN 0.628 nan 8.270 nan 0.000 0.426 501 F N 0.944 120.698 119.950 -0.327 0.000 2.146 501 F HA -0.146 4.383 4.527 0.004 0.000 0.298 501 F C 2.098 177.776 175.800 -0.203 0.000 1.096 501 F CA 1.903 59.701 58.000 -0.337 0.000 1.275 501 F CB -0.574 38.306 39.000 -0.201 0.000 1.008 501 F HN 0.003 nan 8.300 nan 0.000 0.480 502 T N 0.393 114.839 114.554 -0.180 0.000 2.720 502 T HA -0.226 4.127 4.350 0.004 0.000 0.268 502 T C 1.712 176.313 174.700 -0.164 0.000 1.037 502 T CA 1.932 63.901 62.100 -0.218 0.000 1.144 502 T CB -0.376 68.380 68.868 -0.185 0.000 0.864 502 T HN 0.424 nan 8.240 nan 0.000 0.444 503 E N 0.542 120.657 120.200 -0.143 0.000 2.077 503 E HA -0.064 4.289 4.350 0.004 0.000 0.193 503 E C 2.197 178.713 176.600 -0.140 0.000 0.989 503 E CA 0.922 57.267 56.400 -0.092 0.000 0.800 503 E CB -0.302 29.345 29.700 -0.088 0.000 0.746 503 E HN 0.491 nan 8.360 nan 0.000 0.452 504 I N 0.788 121.210 120.570 -0.247 0.000 2.226 504 I HA -0.314 3.859 4.170 0.004 0.000 0.245 504 I C 2.436 178.409 176.117 -0.239 0.000 1.100 504 I CA 0.703 61.870 61.300 -0.222 0.000 1.374 504 I CB -0.324 37.533 38.000 -0.237 0.000 1.057 504 I HN 0.252 nan 8.210 nan 0.000 0.413 505 C N 0.782 119.840 119.300 -0.404 0.000 2.429 505 C HA -0.135 4.327 4.460 0.004 0.000 0.277 505 C C 2.742 177.734 174.990 0.002 0.000 1.262 505 C CA 0.567 59.393 59.018 -0.319 0.000 1.733 505 C CB -0.800 26.602 27.740 -0.563 0.000 2.010 505 C HN 0.425 nan 8.230 nan 0.000 0.483 506 I N 0.471 121.097 120.570 0.093 0.000 2.179 506 I HA -0.283 3.889 4.170 0.004 0.000 0.242 506 I C 2.795 178.926 176.117 0.022 0.000 1.088 506 I CA 1.756 63.139 61.300 0.137 0.000 1.357 506 I CB -0.743 37.330 38.000 0.122 0.000 1.051 506 I HN 0.463 nan 8.210 nan 0.000 0.409 507 Q N 0.593 120.373 119.800 -0.033 0.000 2.135 507 Q HA -0.255 4.088 4.340 0.004 0.000 0.204 507 Q C 2.004 177.957 176.000 -0.078 0.000 0.981 507 Q CA 1.367 57.129 55.803 -0.068 0.000 0.856 507 Q CB 0.079 28.758 28.738 -0.100 0.000 0.902 507 Q HN 0.457 nan 8.270 nan 0.000 0.425 508 Q N -1.238 118.518 119.800 -0.073 0.000 2.488 508 Q HA 0.034 4.376 4.340 0.004 0.000 0.211 508 Q C 1.030 176.997 176.000 -0.055 0.000 0.967 508 Q CA 1.089 56.846 55.803 -0.076 0.000 0.926 508 Q CB 0.873 29.554 28.738 -0.096 0.000 0.992 508 Q HN 0.631 nan 8.270 nan 0.000 0.506 509 G N -0.557 108.233 108.800 -0.018 0.000 2.205 509 G HA2 -0.193 3.769 3.960 0.004 0.000 0.180 509 G HA3 -0.193 3.769 3.960 0.004 0.000 0.180 509 G C -0.557 174.375 174.900 0.054 0.000 1.004 509 G CA -0.328 44.767 45.100 -0.009 0.000 0.670 509 G HN 0.266 nan 8.290 nan 0.000 0.496 510 W N 3.255 124.488 121.300 -0.112 0.000 2.253 510 W HA 0.618 5.280 4.660 0.004 0.000 0.322 510 W C 0.376 176.866 176.519 -0.050 0.000 1.342 510 W CA -0.402 56.890 57.345 -0.088 0.000 1.218 510 W CB 0.562 29.965 29.460 -0.096 0.000 1.205 510 W HN 0.019 nan 8.180 nan 0.000 0.551 511 K N 6.185 126.244 120.400 -0.568 0.000 2.231 511 K HA 0.452 4.775 4.320 0.004 0.000 0.275 511 K C 0.019 175.950 176.600 -1.114 0.000 1.105 511 K CA -0.420 55.512 56.287 -0.591 0.000 0.931 511 K CB 0.353 32.644 32.500 -0.348 0.000 1.296 511 K HN 0.473 nan 8.250 nan 0.000 0.446 512 A N 4.536 126.715 122.820 -1.067 0.000 2.454 512 A HA 0.179 4.502 4.320 0.004 0.000 0.260 512 A C -1.187 176.068 177.584 -0.547 0.000 1.106 512 A CA -1.109 50.239 52.037 -1.148 0.000 0.780 512 A CB 0.047 18.806 19.000 -0.401 0.000 1.044 512 A HN 0.532 nan 8.150 nan 0.000 0.498 513 P HA -0.076 nan 4.420 nan 0.000 0.237 513 P C -0.086 177.100 177.300 -0.189 0.000 1.178 513 P CA 0.064 63.053 63.100 -0.185 0.000 0.766 513 P CB 0.002 31.677 31.700 -0.042 0.000 0.876 514 R N -0.534 119.787 120.500 -0.299 0.000 3.264 514 R HA -0.111 4.232 4.340 0.004 0.000 0.251 514 R C 0.762 176.893 176.300 -0.281 0.000 0.971 514 R CA 0.327 56.010 56.100 -0.696 0.000 0.658 514 R CB -2.325 27.565 30.300 -0.683 0.000 1.095 514 R HN 0.378 nan 8.270 nan 0.000 0.443 515 G N -0.622 108.201 108.800 0.038 0.000 2.887 515 G HA2 0.392 4.355 3.960 0.004 0.000 0.277 515 G HA3 0.392 4.355 3.960 0.004 0.000 0.277 515 G C 0.255 175.259 174.900 0.172 0.000 1.346 515 G CA -0.586 44.576 45.100 0.103 0.000 1.058 515 G HN 0.229 nan 8.290 nan 0.000 0.535 516 R N -1.610 118.948 120.500 0.097 0.000 2.210 516 R HA 0.199 4.542 4.340 0.004 0.000 0.203 516 R C -0.205 175.800 176.300 -0.491 0.000 1.010 516 R CA 0.519 56.551 56.100 -0.114 0.000 1.008 516 R CB -0.016 30.225 30.300 -0.099 0.000 0.923 516 R HN 0.336 nan 8.270 nan 0.000 0.469 517 F N 1.103 121.089 119.950 0.059 0.000 2.593 517 F HA 0.284 4.814 4.527 0.004 0.000 0.336 517 F C -1.150 174.741 175.800 0.152 0.000 1.491 517 F CA -1.132 56.724 58.000 -0.239 0.000 1.114 517 F CB 0.944 39.556 39.000 -0.648 0.000 1.468 517 F HN -0.236 nan 8.300 nan 0.000 0.579 518 D N 1.655 122.335 120.400 0.467 0.000 2.280 518 D HA 0.225 4.868 4.640 0.004 0.000 0.243 518 D C 0.133 176.756 176.300 0.539 0.000 1.129 518 D CA -0.059 54.248 54.000 0.512 0.000 0.848 518 D CB 2.528 43.670 40.800 0.570 0.000 1.107 518 D HN -0.024 nan 8.370 nan 0.000 0.471 519 V N 3.773 123.940 119.914 0.422 0.000 2.485 519 V HA 0.002 4.125 4.120 0.004 0.000 0.287 519 V C 1.011 177.155 176.094 0.083 0.000 1.022 519 V CA -0.281 62.122 62.300 0.170 0.000 1.067 519 V CB 0.141 32.021 31.823 0.095 0.000 0.967 519 V HN 0.350 nan 8.190 nan 0.000 0.479 520 L N 8.546 129.718 121.223 -0.086 0.000 2.467 520 L HA 0.281 4.623 4.340 0.004 0.000 0.270 520 L C -1.657 175.030 176.870 -0.304 0.000 1.205 520 L CA -1.170 53.482 54.840 -0.314 0.000 0.828 520 L CB 0.597 42.577 42.059 -0.132 0.000 1.101 520 L HN 0.485 nan 8.230 nan 0.000 0.479 521 P HA 0.206 nan 4.420 nan 0.000 0.279 521 P C -0.990 176.239 177.300 -0.119 0.000 1.252 521 P CA -0.549 62.348 63.100 -0.339 0.000 0.811 521 P CB 1.003 32.333 31.700 -0.617 0.000 1.035 522 L N 1.717 122.949 121.223 0.014 0.000 2.371 522 L HA 0.319 4.661 4.340 0.004 0.000 0.272 522 L C 0.691 177.630 176.870 0.114 0.000 1.124 522 L CA -0.478 54.434 54.840 0.119 0.000 0.816 522 L CB 0.324 42.504 42.059 0.202 0.000 1.129 522 L HN 0.272 nan 8.230 nan 0.000 0.448 523 L N 5.439 126.761 121.223 0.165 0.000 2.353 523 L HA 0.482 4.825 4.340 0.004 0.000 0.270 523 L C -0.929 175.946 176.870 0.008 0.000 1.003 523 L CA -0.414 54.444 54.840 0.029 0.000 0.862 523 L CB 1.014 43.132 42.059 0.099 0.000 1.221 523 L HN 0.527 nan 8.230 nan 0.000 0.430 524 L N 4.204 125.423 121.223 -0.007 0.000 2.322 524 L HA 0.511 4.853 4.340 0.004 0.000 0.281 524 L C -0.312 176.464 176.870 -0.157 0.000 1.014 524 L CA -0.453 54.375 54.840 -0.020 0.000 0.815 524 L CB 1.946 44.031 42.059 0.042 0.000 1.247 524 L HN 0.546 nan 8.230 nan 0.000 0.421 525 Q N 2.678 122.389 119.800 -0.148 0.000 2.333 525 Q HA 0.729 5.071 4.340 0.004 0.000 0.268 525 Q C -1.399 174.436 176.000 -0.276 0.000 1.007 525 Q CA -0.595 55.078 55.803 -0.216 0.000 0.810 525 Q CB 2.109 30.809 28.738 -0.064 0.000 1.264 525 Q HN 0.790 nan 8.270 nan 0.000 0.452 526 A N 4.098 126.684 122.820 -0.391 0.000 2.342 526 A HA 0.372 4.694 4.320 0.004 0.000 0.323 526 A C 0.079 177.114 177.584 -0.914 0.000 1.125 526 A CA -0.424 51.137 52.037 -0.793 0.000 0.785 526 A CB 0.785 19.559 19.000 -0.376 0.000 1.221 526 A HN 1.129 nan 8.150 nan 0.000 0.463 527 N N 0.994 118.676 118.700 -1.696 0.000 2.710 527 N HA -0.257 4.486 4.740 0.004 0.000 0.249 527 N C 1.010 176.321 175.510 -0.332 0.000 1.059 527 N CA 1.273 53.916 53.050 -0.677 0.000 0.720 527 N CB -0.632 37.710 38.487 -0.242 0.000 0.983 527 N HN 2.241 nan 8.380 nan 0.000 0.544 528 G N -1.247 107.353 108.800 -0.333 0.000 2.168 528 G HA2 -0.324 3.638 3.960 0.004 0.000 0.263 528 G HA3 -0.324 3.638 3.960 0.004 0.000 0.263 528 G C 0.152 174.974 174.900 -0.131 0.000 0.977 528 G CA 0.557 45.536 45.100 -0.202 0.000 0.659 528 G HN 0.607 nan 8.290 nan 0.000 0.533 529 N N 0.951 119.539 118.700 -0.187 0.000 2.408 529 N HA 0.308 5.051 4.740 0.004 0.000 0.260 529 N C -0.109 175.301 175.510 -0.167 0.000 1.242 529 N CA -0.384 52.595 53.050 -0.118 0.000 0.959 529 N CB 0.342 38.758 38.487 -0.119 0.000 1.201 529 N HN 0.138 nan 8.380 nan 0.000 0.511 530 D N 1.445 121.788 120.400 -0.096 0.000 2.455 530 D HA 0.099 4.742 4.640 0.004 0.000 0.241 530 D C -1.790 174.289 176.300 -0.368 0.000 1.138 530 D CA -0.481 53.387 54.000 -0.220 0.000 0.877 530 D CB 0.164 40.980 40.800 0.028 0.000 1.187 530 D HN 0.281 nan 8.370 nan 0.000 0.451 531 P HA 0.095 nan 4.420 nan 0.000 0.270 531 P C -0.655 176.406 177.300 -0.397 0.000 1.223 531 P CA -0.111 62.585 63.100 -0.674 0.000 0.785 531 P CB 1.107 31.953 31.700 -1.425 0.000 0.923 532 E N 0.566 120.580 120.200 -0.309 0.000 2.317 532 E HA 0.446 4.798 4.350 0.004 0.000 0.270 532 E C -0.563 175.743 176.600 -0.491 0.000 0.885 532 E CA -0.954 55.231 56.400 -0.358 0.000 0.760 532 E CB 1.733 31.234 29.700 -0.332 0.000 1.227 532 E HN 0.348 nan 8.360 nan 0.000 0.434 533 L N 2.293 123.135 121.223 -0.635 0.000 2.395 533 L HA 0.504 4.847 4.340 0.004 0.000 0.269 533 L C -0.784 175.451 176.870 -1.057 0.000 1.133 533 L CA -0.135 54.359 54.840 -0.576 0.000 0.812 533 L CB 0.263 42.114 42.059 -0.347 0.000 1.125 533 L HN 0.467 nan 8.230 nan 0.000 0.452 534 F N 0.187 119.940 119.950 -0.328 0.000 2.628 534 F HA 0.294 4.824 4.527 0.004 0.000 0.309 534 F C -0.271 175.339 175.800 -0.316 0.000 1.108 534 F CA -0.650 57.026 58.000 -0.541 0.000 0.971 534 F CB 1.727 40.079 39.000 -1.081 0.000 1.279 534 F HN 0.343 nan 8.300 nan 0.000 0.441 535 Q N 3.564 123.328 119.800 -0.059 0.000 2.257 535 Q HA 0.554 4.896 4.340 0.004 0.000 0.255 535 Q C -0.828 175.322 176.000 0.251 0.000 0.920 535 Q CA -0.574 55.288 55.803 0.098 0.000 0.927 535 Q CB 1.308 30.125 28.738 0.132 0.000 1.229 535 Q HN 0.712 nan 8.270 nan 0.000 0.433 536 I N 6.351 127.079 120.570 0.262 0.000 2.556 536 I HA 0.124 4.297 4.170 0.004 0.000 0.284 536 I C -1.954 174.288 176.117 0.209 0.000 1.114 536 I CA -1.964 59.511 61.300 0.292 0.000 1.418 536 I CB 0.753 38.840 38.000 0.145 0.000 1.394 536 I HN 0.466 nan 8.210 nan 0.000 0.552 537 P HA -0.005 nan 4.420 nan 0.000 0.260 537 P C -2.007 175.354 177.300 0.101 0.000 1.185 537 P CA -0.655 62.529 63.100 0.141 0.000 0.763 537 P CB 0.123 31.886 31.700 0.104 0.000 0.776 538 P HA -0.251 nan 4.420 nan 0.000 0.216 538 P C 1.437 178.777 177.300 0.068 0.000 1.154 538 P CA 1.469 64.622 63.100 0.089 0.000 0.865 538 P CB -0.241 31.514 31.700 0.092 0.000 0.789 539 E N -0.556 119.680 120.200 0.059 0.000 2.331 539 E HA -0.164 4.189 4.350 0.004 0.000 0.199 539 E C 1.412 178.033 176.600 0.035 0.000 1.008 539 E CA 1.161 57.587 56.400 0.043 0.000 0.843 539 E CB -0.948 28.774 29.700 0.037 0.000 0.761 539 E HN 0.232 nan 8.360 nan 0.000 0.507 540 L N 0.842 122.087 121.223 0.038 0.000 2.477 540 L HA 0.086 4.428 4.340 0.004 0.000 0.220 540 L C 0.634 177.523 176.870 0.031 0.000 1.106 540 L CA 0.378 55.234 54.840 0.027 0.000 0.851 540 L CB 0.513 42.581 42.059 0.015 0.000 0.994 540 L HN -0.111 nan 8.230 nan 0.000 0.462 541 V N 1.617 121.555 119.914 0.040 0.000 2.304 541 V HA 0.175 4.298 4.120 0.004 0.000 0.262 541 V C 0.055 176.182 176.094 0.055 0.000 1.061 541 V CA -0.744 61.580 62.300 0.040 0.000 0.872 541 V CB 0.893 32.738 31.823 0.036 0.000 1.077 541 V HN -0.001 nan 8.190 nan 0.000 0.480 542 L N 5.713 126.970 121.223 0.057 0.000 2.367 542 L HA 0.418 4.760 4.340 0.004 0.000 0.275 542 L C 0.197 177.105 176.870 0.063 0.000 1.129 542 L CA 0.876 55.742 54.840 0.043 0.000 0.839 542 L CB 0.414 42.490 42.059 0.028 0.000 1.133 542 L HN 0.662 nan 8.230 nan 0.000 0.453 543 E N 3.180 123.398 120.200 0.030 0.000 2.336 543 E HA 0.627 4.979 4.350 0.004 0.000 0.267 543 E C -1.537 175.024 176.600 -0.066 0.000 0.906 543 E CA -0.995 55.429 56.400 0.039 0.000 0.781 543 E CB 2.501 32.261 29.700 0.100 0.000 1.261 543 E HN 0.351 nan 8.360 nan 0.000 0.436 544 V N 2.530 122.390 119.914 -0.089 0.000 2.443 544 V HA 0.320 4.442 4.120 0.004 0.000 0.293 544 V C -2.502 173.578 176.094 -0.023 0.000 1.021 544 V CA -2.081 60.121 62.300 -0.164 0.000 0.848 544 V CB 1.454 32.977 31.823 -0.500 0.000 0.998 544 V HN 0.530 nan 8.190 nan 0.000 0.424 545 P HA 0.277 nan 4.420 nan 0.000 0.276 545 P C -0.641 176.701 177.300 0.071 0.000 1.235 545 P CA -0.176 62.930 63.100 0.009 0.000 0.772 545 P CB 0.450 32.150 31.700 0.001 0.000 0.871 546 I N 4.846 125.497 120.570 0.136 0.000 2.325 546 I HA 0.334 4.507 4.170 0.004 0.000 0.291 546 I C 0.993 177.291 176.117 0.302 0.000 1.019 546 I CA -0.246 61.197 61.300 0.237 0.000 1.302 546 I CB 0.158 38.379 38.000 0.367 0.000 1.401 546 I HN 0.444 nan 8.210 nan 0.000 0.485 547 R N 5.245 125.882 120.500 0.228 0.000 2.808 547 R HA 0.472 4.814 4.340 0.004 0.000 0.272 547 R C -1.181 175.150 176.300 0.052 0.000 0.995 547 R CA -0.708 55.539 56.100 0.246 0.000 0.917 547 R CB 1.993 32.412 30.300 0.199 0.000 1.217 547 R HN 0.557 nan 8.270 nan 0.000 0.471 548 H N 2.737 121.692 119.070 -0.191 0.000 2.467 548 H HA 0.277 4.836 4.556 0.004 0.000 0.331 548 H C -1.630 173.426 175.328 -0.453 0.000 1.120 548 H CA -1.972 53.787 56.048 -0.482 0.000 1.270 548 H CB 2.174 31.545 29.762 -0.652 0.000 1.466 548 H HN 0.369 nan 8.280 nan 0.000 0.504 549 P HA -0.071 nan 4.420 nan 0.000 0.222 549 P C 0.342 177.420 177.300 -0.370 0.000 1.147 549 P CA 1.288 63.788 63.100 -0.999 0.000 0.790 549 P CB 0.745 31.564 31.700 -1.468 0.000 0.780 550 K N -1.926 118.400 120.400 -0.124 0.000 2.474 550 K HA 0.202 4.525 4.320 0.004 0.000 0.202 550 K C 0.602 177.155 176.600 -0.079 0.000 1.248 550 K CA -0.044 56.142 56.287 -0.168 0.000 0.946 550 K CB 0.406 32.733 32.500 -0.288 0.000 1.102 550 K HN 0.089 nan 8.250 nan 0.000 0.541 551 F N 2.996 122.743 119.950 -0.339 0.000 2.377 551 F HA 0.065 4.594 4.527 0.004 0.000 0.360 551 F C 1.285 176.773 175.800 -0.521 0.000 1.147 551 F CA -0.667 56.928 58.000 -0.673 0.000 1.170 551 F CB 0.566 38.741 39.000 -1.376 0.000 1.339 551 F HN 0.105 nan 8.300 nan 0.000 0.552 552 D N 4.727 125.094 120.400 -0.055 0.000 2.350 552 D HA -0.161 4.481 4.640 0.004 0.000 0.216 552 D C 1.511 177.860 176.300 0.082 0.000 0.968 552 D CA 0.925 54.946 54.000 0.035 0.000 0.894 552 D CB 0.160 41.019 40.800 0.099 0.000 0.909 552 D HN 0.742 nan 8.370 nan 0.000 0.520 553 W N -0.789 120.612 121.300 0.168 0.000 2.863 553 W HA 0.049 4.712 4.660 0.004 0.000 0.258 553 W C 1.511 178.107 176.519 0.129 0.000 1.298 553 W CA -0.605 56.800 57.345 0.100 0.000 1.451 553 W CB -1.360 28.110 29.460 0.017 0.000 1.107 553 W HN -0.183 nan 8.180 nan 0.000 0.641 554 F N 3.893 123.620 119.950 -0.372 0.000 2.091 554 F HA -0.287 4.242 4.527 0.004 0.000 0.299 554 F C 2.772 178.597 175.800 0.041 0.000 1.103 554 F CA 3.475 61.347 58.000 -0.212 0.000 1.228 554 F CB -0.224 38.602 39.000 -0.289 0.000 0.984 554 F HN -0.145 nan 8.300 nan 0.000 0.477 555 K N -0.354 120.194 120.400 0.247 0.000 2.160 555 K HA -0.225 4.098 4.320 0.004 0.000 0.206 555 K C 1.336 178.001 176.600 0.109 0.000 1.047 555 K CA 2.037 58.433 56.287 0.181 0.000 0.930 555 K CB -0.747 31.840 32.500 0.146 0.000 0.720 555 K HN 0.239 nan 8.250 nan 0.000 0.450 556 D N 1.140 121.614 120.400 0.123 0.000 2.378 556 D HA -0.062 4.580 4.640 0.004 0.000 0.222 556 D C 1.709 178.045 176.300 0.060 0.000 0.980 556 D CA 0.651 54.710 54.000 0.099 0.000 0.907 556 D CB 0.025 40.904 40.800 0.132 0.000 0.899 556 D HN 0.310 nan 8.370 nan 0.000 0.527 557 L N 0.038 121.267 121.223 0.010 0.000 2.465 557 L HA 0.001 4.343 4.340 0.004 0.000 0.224 557 L C 1.519 178.380 176.870 -0.015 0.000 1.145 557 L CA 0.488 55.295 54.840 -0.055 0.000 0.834 557 L CB -0.383 41.522 42.059 -0.257 0.000 0.944 557 L HN 0.098 nan 8.230 nan 0.000 0.451 558 G N 0.674 109.479 108.800 0.008 0.000 2.198 558 G HA2 -0.285 3.678 3.960 0.004 0.000 0.260 558 G HA3 -0.285 3.678 3.960 0.004 0.000 0.260 558 G C 0.075 174.954 174.900 -0.035 0.000 1.025 558 G CA -0.011 45.105 45.100 0.025 0.000 0.769 558 G HN 0.264 nan 8.290 nan 0.000 0.507 559 L N -0.424 120.742 121.223 -0.095 0.000 2.325 559 L HA 0.781 5.124 4.340 0.004 0.000 0.279 559 L C 0.616 177.355 176.870 -0.220 0.000 1.054 559 L CA -0.595 54.112 54.840 -0.222 0.000 0.804 559 L CB 1.612 43.556 42.059 -0.191 0.000 1.200 559 L HN 0.483 nan 8.230 nan 0.000 0.436 560 K N 1.255 121.403 120.400 -0.420 0.000 2.578 560 K HA 0.532 4.854 4.320 0.004 0.000 0.287 560 K C -2.010 174.657 176.600 0.112 0.000 1.010 560 K CA -1.075 55.125 56.287 -0.146 0.000 0.889 560 K CB 2.354 34.703 32.500 -0.251 0.000 1.514 560 K HN 0.581 nan 8.250 nan 0.000 0.424 561 W N 1.919 123.253 121.300 0.058 0.000 3.213 561 W HA 0.326 4.988 4.660 0.005 0.000 0.318 561 W C -1.317 175.329 176.519 0.212 0.000 1.248 561 W CA -0.833 56.627 57.345 0.192 0.000 1.187 561 W CB 1.619 31.071 29.460 -0.013 0.000 1.403 561 W HN 0.712 nan 8.180 nan 0.000 0.556 562 Y N 0.586 120.838 120.300 -0.080 0.000 2.326 562 Y HA 0.532 5.085 4.550 0.004 0.000 0.333 562 Y C 1.004 177.124 175.900 0.367 0.000 1.240 562 Y CA 0.302 58.418 58.100 0.025 0.000 1.365 562 Y CB 0.252 38.582 38.460 -0.217 0.000 1.289 562 Y HN 0.420 nan 8.280 nan 0.000 0.548 563 G N 1.489 110.538 108.800 0.414 0.000 2.744 563 G HA2 0.051 4.013 3.960 0.004 0.000 0.211 563 G HA3 0.051 4.013 3.960 0.004 0.000 0.211 563 G C -0.374 174.868 174.900 0.569 0.000 1.146 563 G CA -0.074 45.328 45.100 0.503 0.000 0.787 563 G HN 0.540 nan 8.290 nan 0.000 0.534 564 L N 2.688 124.199 121.223 0.480 0.000 2.264 564 L HA 0.486 4.828 4.340 0.004 0.000 0.287 564 L C -2.340 174.668 176.870 0.230 0.000 1.039 564 L CA -2.636 52.383 54.840 0.298 0.000 0.829 564 L CB 1.567 43.733 42.059 0.178 0.000 1.211 564 L HN -0.183 nan 8.230 nan 0.000 0.427 565 P HA 0.360 nan 4.420 nan 0.000 0.292 565 P C -1.425 175.756 177.300 -0.199 0.000 1.326 565 P CA -0.366 62.576 63.100 -0.263 0.000 0.787 565 P CB 1.496 32.621 31.700 -0.958 0.000 0.903 566 A N 4.414 127.114 122.820 -0.200 0.000 2.605 566 A HA 0.381 4.703 4.320 0.004 0.000 0.293 566 A C -0.320 176.985 177.584 -0.464 0.000 1.216 566 A CA -0.651 51.191 52.037 -0.326 0.000 0.742 566 A CB 0.744 19.578 19.000 -0.277 0.000 1.170 566 A HN 0.301 nan 8.150 nan 0.000 0.443 567 V N 2.815 122.274 119.914 -0.758 0.000 2.529 567 V HA 0.213 4.335 4.120 0.004 0.000 0.292 567 V C 1.254 176.879 176.094 -0.782 0.000 1.028 567 V CA 1.406 63.225 62.300 -0.802 0.000 1.074 567 V CB 1.101 32.283 31.823 -1.070 0.000 0.958 567 V HN 1.119 nan 8.190 nan 0.000 0.481 568 S N 1.700 117.158 115.700 -0.405 0.000 2.780 568 S HA 0.074 4.546 4.470 0.004 0.000 0.248 568 S C 0.744 175.280 174.600 -0.107 0.000 1.036 568 S CA -0.078 57.980 58.200 -0.237 0.000 1.061 568 S CB -0.092 63.005 63.200 -0.172 0.000 1.037 568 S HN 0.818 nan 8.310 nan 0.000 0.584 569 N N 1.104 119.741 118.700 -0.105 0.000 2.187 569 N HA 0.302 5.045 4.740 0.004 0.000 0.212 569 N C 0.013 175.535 175.510 0.020 0.000 1.152 569 N CA -0.317 52.708 53.050 -0.042 0.000 0.872 569 N CB -0.221 38.232 38.487 -0.056 0.000 1.025 569 N HN 0.381 nan 8.380 nan 0.000 0.514 570 M N 0.213 119.849 119.600 0.060 0.000 2.471 570 M HA 0.342 4.825 4.480 0.004 0.000 0.309 570 M C -0.794 175.621 176.300 0.191 0.000 1.186 570 M CA -1.088 54.296 55.300 0.140 0.000 1.008 570 M CB 1.515 34.232 32.600 0.195 0.000 1.551 570 M HN -0.018 nan 8.290 nan 0.000 0.477 571 L N 2.504 123.834 121.223 0.177 0.000 2.296 571 L HA 0.538 4.880 4.340 0.004 0.000 0.286 571 L C -1.408 175.570 176.870 0.179 0.000 1.023 571 L CA -0.665 54.272 54.840 0.162 0.000 0.812 571 L CB 1.330 43.436 42.059 0.078 0.000 1.223 571 L HN 0.578 nan 8.230 nan 0.000 0.421 572 L N 4.921 126.259 121.223 0.193 0.000 2.257 572 L HA 0.509 4.852 4.340 0.004 0.000 0.290 572 L C -0.403 176.487 176.870 0.034 0.000 1.044 572 L CA 0.235 55.078 54.840 0.005 0.000 0.810 572 L CB 0.960 43.029 42.059 0.016 0.000 1.193 572 L HN 0.802 nan 8.230 nan 0.000 0.425 573 E N 5.902 126.039 120.200 -0.105 0.000 2.133 573 E HA 0.512 4.864 4.350 0.004 0.000 0.274 573 E C -1.433 175.088 176.600 -0.132 0.000 0.930 573 E CA -0.523 55.835 56.400 -0.069 0.000 0.770 573 E CB 1.024 30.674 29.700 -0.082 0.000 1.104 573 E HN 0.724 nan 8.360 nan 0.000 0.403 574 I N 3.314 123.813 120.570 -0.119 0.000 2.478 574 I HA 0.301 4.473 4.170 0.004 0.000 0.287 574 I C 0.730 176.592 176.117 -0.426 0.000 1.042 574 I CA -0.729 60.360 61.300 -0.351 0.000 1.067 574 I CB 2.018 39.783 38.000 -0.391 0.000 1.233 574 I HN 0.876 nan 8.210 nan 0.000 0.431 575 G N 4.139 112.643 108.800 -0.492 0.000 2.321 575 G HA2 -0.144 3.818 3.960 0.004 0.000 0.287 575 G HA3 -0.144 3.818 3.960 0.004 0.000 0.287 575 G C 1.039 175.962 174.900 0.038 0.000 1.018 575 G CA 0.823 45.845 45.100 -0.130 0.000 0.855 575 G HN 1.586 nan 8.290 nan 0.000 0.507 576 G N -1.954 106.828 108.800 -0.030 0.000 2.253 576 G HA2 -0.246 3.716 3.960 0.004 0.000 0.251 576 G HA3 -0.246 3.716 3.960 0.004 0.000 0.251 576 G C 0.560 175.417 174.900 -0.071 0.000 0.998 576 G CA 0.476 45.572 45.100 -0.007 0.000 0.621 576 G HN 1.299 nan 8.290 nan 0.000 0.524 577 L N 0.923 122.053 121.223 -0.156 0.000 2.417 577 L HA 0.508 4.851 4.340 0.004 0.000 0.268 577 L C 0.382 177.050 176.870 -0.337 0.000 1.158 577 L CA -0.191 54.455 54.840 -0.324 0.000 0.819 577 L CB 0.780 42.537 42.059 -0.503 0.000 1.112 577 L HN 0.202 nan 8.230 nan 0.000 0.458 578 E N 2.690 122.630 120.200 -0.433 0.000 2.155 578 E HA 0.325 4.678 4.350 0.004 0.000 0.264 578 E C -1.429 174.903 176.600 -0.446 0.000 0.886 578 E CA -0.345 55.873 56.400 -0.304 0.000 0.752 578 E CB 1.344 30.949 29.700 -0.158 0.000 1.133 578 E HN 0.282 nan 8.360 nan 0.000 0.414 579 F N 2.066 121.984 119.950 -0.052 0.000 2.309 579 F HA 0.084 4.613 4.527 0.004 0.000 0.366 579 F C 1.580 177.410 175.800 0.050 0.000 1.104 579 F CA -0.482 57.511 58.000 -0.012 0.000 1.179 579 F CB 0.941 39.918 39.000 -0.038 0.000 1.437 579 F HN 0.417 nan 8.300 nan 0.000 0.528 580 S N 1.156 116.952 115.700 0.161 0.000 2.507 580 S HA 0.147 4.619 4.470 0.004 0.000 0.235 580 S C 0.847 175.564 174.600 0.194 0.000 0.988 580 S CA 0.340 58.627 58.200 0.146 0.000 0.944 580 S CB -0.007 63.251 63.200 0.097 0.000 0.762 580 S HN 0.471 nan 8.310 nan 0.000 0.526 581 A N 0.899 123.888 122.820 0.281 0.000 2.409 581 A HA 0.590 4.912 4.320 0.004 0.000 0.300 581 A C -0.067 177.749 177.584 0.386 0.000 1.273 581 A CA -0.619 51.619 52.037 0.336 0.000 0.774 581 A CB 0.261 19.495 19.000 0.390 0.000 1.144 581 A HN 1.000 nan 8.150 nan 0.000 0.472 582 C N 0.802 120.278 119.300 0.292 0.000 3.327 582 C HA 0.457 4.919 4.460 0.004 0.000 0.192 582 C C -2.670 172.455 174.990 0.226 0.000 1.603 582 C CA -1.862 57.303 59.018 0.244 0.000 1.222 582 C CB -0.328 27.590 27.740 0.297 0.000 1.981 582 C HN 0.574 nan 8.230 nan 0.000 0.563 583 P HA 0.223 nan 4.420 nan 0.000 0.262 583 P C -0.581 176.727 177.300 0.014 0.000 1.182 583 P CA 1.157 64.212 63.100 -0.074 0.000 0.761 583 P CB 0.322 31.948 31.700 -0.124 0.000 0.795 584 F N 0.009 119.870 119.950 -0.149 0.000 2.599 584 F HA 0.776 5.305 4.527 0.004 0.000 0.311 584 F C -0.680 175.017 175.800 -0.173 0.000 1.076 584 F CA -1.169 56.755 58.000 -0.127 0.000 0.937 584 F CB 1.660 40.450 39.000 -0.351 0.000 1.282 584 F HN 0.418 nan 8.300 nan 0.000 0.460 585 S N 0.318 116.088 115.700 0.117 0.000 2.579 585 S HA 0.954 5.426 4.470 0.004 0.000 0.272 585 S C -0.777 173.776 174.600 -0.078 0.000 1.141 585 S CA -0.175 58.020 58.200 -0.008 0.000 0.843 585 S CB 1.497 64.748 63.200 0.086 0.000 1.122 585 S HN 1.532 nan 8.310 nan 0.000 0.468 586 G N -0.193 108.521 108.800 -0.144 0.000 3.420 586 G HA2 0.712 4.674 3.960 0.004 0.000 0.183 586 G HA3 0.712 4.674 3.960 0.004 0.000 0.183 586 G C -1.590 173.323 174.900 0.022 0.000 1.315 586 G CA -0.181 44.773 45.100 -0.244 0.000 0.958 586 G HN 1.224 nan 8.290 nan 0.000 0.745 587 W N -1.315 119.994 121.300 0.016 0.000 3.118 587 W HA 0.798 5.460 4.660 0.004 0.000 0.328 587 W C -1.514 175.028 176.519 0.038 0.000 1.239 587 W CA -2.185 55.192 57.345 0.054 0.000 1.176 587 W CB 0.374 29.904 29.460 0.116 0.000 1.433 587 W HN 0.454 nan 8.180 nan 0.000 0.562 588 Y N 2.544 123.040 120.300 0.327 0.000 2.379 588 Y HA 0.277 4.830 4.550 0.004 0.000 0.337 588 Y C 0.915 176.881 175.900 0.110 0.000 1.238 588 Y CA -0.511 57.663 58.100 0.124 0.000 1.405 588 Y CB 1.153 39.596 38.460 -0.029 0.000 1.310 588 Y HN 0.439 nan 8.280 nan 0.000 0.569 589 M N 1.991 121.742 119.600 0.251 0.000 2.238 589 M HA 0.339 4.821 4.480 0.004 0.000 0.350 589 M C 1.097 177.391 176.300 -0.010 0.000 1.138 589 M CA -0.070 55.304 55.300 0.124 0.000 1.040 589 M CB 1.334 33.984 32.600 0.084 0.000 1.639 589 M HN 0.874 nan 8.290 nan 0.000 0.451 590 G N 1.464 110.213 108.800 -0.084 0.000 2.547 590 G HA2 -0.313 3.650 3.960 0.004 0.000 0.221 590 G HA3 -0.313 3.650 3.960 0.004 0.000 0.221 590 G C 1.143 175.882 174.900 -0.269 0.000 1.140 590 G CA 1.801 46.765 45.100 -0.227 0.000 0.760 590 G HN 0.887 nan 8.290 nan 0.000 0.583 591 T N -0.947 113.490 114.554 -0.195 0.000 2.929 591 T HA -0.023 4.329 4.350 0.004 0.000 0.271 591 T C 1.911 176.451 174.700 -0.267 0.000 1.085 591 T CA 1.606 63.553 62.100 -0.255 0.000 1.125 591 T CB -0.250 68.436 68.868 -0.304 0.000 0.874 591 T HN 0.542 nan 8.240 nan 0.000 0.494 592 E N 0.876 120.938 120.200 -0.230 0.000 2.077 592 E HA -0.044 4.308 4.350 0.004 0.000 0.193 592 E C 2.021 178.359 176.600 -0.436 0.000 0.989 592 E CA 1.405 57.685 56.400 -0.201 0.000 0.800 592 E CB -0.282 29.448 29.700 0.049 0.000 0.746 592 E HN 0.601 nan 8.360 nan 0.000 0.452 593 I N 0.229 120.358 120.570 -0.734 0.000 2.260 593 I HA -0.054 4.119 4.170 0.004 0.000 0.237 593 I C 2.619 178.159 176.117 -0.963 0.000 1.075 593 I CA 0.936 61.512 61.300 -1.207 0.000 1.376 593 I CB -0.582 36.507 38.000 -1.519 0.000 1.107 593 I HN 0.096 nan 8.210 nan 0.000 0.420 594 G N 0.601 109.038 108.800 -0.605 0.000 2.422 594 G HA2 -0.144 3.818 3.960 0.004 0.000 0.218 594 G HA3 -0.144 3.818 3.960 0.004 0.000 0.218 594 G C 1.597 176.422 174.900 -0.126 0.000 1.146 594 G CA 1.137 46.090 45.100 -0.245 0.000 0.769 594 G HN 0.221 nan 8.290 nan 0.000 0.547 595 V N 0.319 120.115 119.914 -0.198 0.000 2.391 595 V HA 0.046 4.168 4.120 0.004 0.000 0.237 595 V C 2.832 178.855 176.094 -0.118 0.000 1.046 595 V CA 1.123 63.339 62.300 -0.139 0.000 1.053 595 V CB -0.348 31.364 31.823 -0.185 0.000 0.704 595 V HN 0.131 nan 8.190 nan 0.000 0.475 596 R N 0.704 121.103 120.500 -0.168 0.000 2.055 596 R HA -0.050 4.293 4.340 0.004 0.000 0.228 596 R C 1.968 178.221 176.300 -0.078 0.000 1.143 596 R CA 1.547 57.575 56.100 -0.119 0.000 0.945 596 R CB -1.209 29.013 30.300 -0.131 0.000 0.841 596 R HN 0.484 nan 8.270 nan 0.000 0.429 597 D N 0.106 120.383 120.400 -0.205 0.000 2.144 597 D HA -0.150 4.493 4.640 0.004 0.000 0.199 597 D C 2.022 178.388 176.300 0.110 0.000 0.984 597 D CA 1.277 55.180 54.000 -0.161 0.000 0.834 597 D CB -0.183 40.155 40.800 -0.769 0.000 0.955 597 D HN 0.387 nan 8.370 nan 0.000 0.465 598 Y N -0.434 119.802 120.300 -0.107 0.000 2.343 598 Y HA -0.008 4.545 4.550 0.004 0.000 0.294 598 Y C 2.329 178.280 175.900 0.085 0.000 1.122 598 Y CA 0.161 58.274 58.100 0.022 0.000 1.173 598 Y CB 0.353 38.786 38.460 -0.045 0.000 1.077 598 Y HN -0.003 nan 8.280 nan 0.000 0.542 599 C N -0.498 118.917 119.300 0.192 0.000 2.926 599 C HA 0.143 4.605 4.460 0.004 0.000 0.272 599 C C 0.252 175.287 174.990 0.075 0.000 1.249 599 C CA -0.682 58.408 59.018 0.121 0.000 1.691 599 C CB -0.948 26.836 27.740 0.074 0.000 1.983 599 C HN 0.246 nan 8.230 nan 0.000 0.615 600 D N 1.834 122.274 120.400 0.067 0.000 2.443 600 D HA 0.033 4.676 4.640 0.004 0.000 0.239 600 D C 1.090 177.427 176.300 0.061 0.000 1.136 600 D CA 0.383 54.409 54.000 0.042 0.000 0.879 600 D CB 0.503 41.326 40.800 0.038 0.000 1.195 600 D HN 0.180 nan 8.370 nan 0.000 0.443 601 N N 0.443 119.167 118.700 0.041 0.000 2.223 601 N HA -0.113 4.629 4.740 0.004 0.000 0.185 601 N C 0.865 176.401 175.510 0.042 0.000 1.016 601 N CA 0.685 53.762 53.050 0.045 0.000 0.863 601 N CB 0.082 38.589 38.487 0.033 0.000 0.983 601 N HN 0.157 nan 8.380 nan 0.000 0.429 602 S N 0.276 115.999 115.700 0.039 0.000 2.634 602 S HA 0.205 4.677 4.470 0.004 0.000 0.221 602 S C 0.854 175.477 174.600 0.038 0.000 0.952 602 S CA -0.101 58.119 58.200 0.033 0.000 0.930 602 S CB 0.684 63.903 63.200 0.031 0.000 0.780 602 S HN 0.171 nan 8.310 nan 0.000 0.498 603 R N -0.375 120.163 120.500 0.063 0.000 3.322 603 R HA 0.373 4.716 4.340 0.004 0.000 0.189 603 R C 0.641 176.979 176.300 0.064 0.000 1.510 603 R CA -0.622 55.536 56.100 0.096 0.000 0.827 603 R CB -0.979 29.438 30.300 0.194 0.000 1.856 603 R HN 0.139 nan 8.270 nan 0.000 0.497 604 Y N 1.557 121.970 120.300 0.188 0.000 2.483 604 Y HA -0.128 4.424 4.550 0.004 0.000 0.291 604 Y C 0.668 176.636 175.900 0.115 0.000 1.143 604 Y CA 1.146 59.350 58.100 0.173 0.000 1.289 604 Y CB -0.434 38.191 38.460 0.274 0.000 0.983 604 Y HN 0.527 nan 8.280 nan 0.000 0.556 605 N N 0.750 119.586 118.700 0.226 0.000 2.666 605 N HA -0.233 4.510 4.740 0.004 0.000 0.274 605 N C 0.308 175.907 175.510 0.149 0.000 1.043 605 N CA 0.800 53.942 53.050 0.152 0.000 0.782 605 N CB -1.178 37.369 38.487 0.099 0.000 0.912 605 N HN 0.653 nan 8.380 nan 0.000 0.556 606 I N -2.490 118.173 120.570 0.156 0.000 3.883 606 I HA 0.113 4.286 4.170 0.004 0.000 0.326 606 I C 1.532 177.728 176.117 0.132 0.000 1.283 606 I CA -0.436 60.930 61.300 0.111 0.000 1.161 606 I CB -0.104 37.914 38.000 0.031 0.000 1.012 606 I HN 0.206 nan 8.210 nan 0.000 0.421 607 L N 1.297 122.619 121.223 0.164 0.000 1.997 607 L HA -0.224 4.119 4.340 0.004 0.000 0.216 607 L C 2.738 179.798 176.870 0.317 0.000 1.074 607 L CA 1.949 56.921 54.840 0.221 0.000 0.763 607 L CB -0.636 41.525 42.059 0.170 0.000 0.890 607 L HN 0.377 nan 8.230 nan 0.000 0.434 608 E N -0.241 120.137 120.200 0.296 0.000 2.021 608 E HA -0.325 4.028 4.350 0.004 0.000 0.200 608 E C 2.021 178.659 176.600 0.064 0.000 1.015 608 E CA 1.756 58.276 56.400 0.199 0.000 0.824 608 E CB -0.251 29.511 29.700 0.102 0.000 0.762 608 E HN 0.492 nan 8.360 nan 0.000 0.454 609 E N 0.789 121.013 120.200 0.039 0.000 2.065 609 E HA -0.226 4.127 4.350 0.004 0.000 0.201 609 E C 2.180 178.760 176.600 -0.034 0.000 1.016 609 E CA 1.789 58.175 56.400 -0.022 0.000 0.818 609 E CB 0.034 29.727 29.700 -0.013 0.000 0.749 609 E HN 0.035 nan 8.360 nan 0.000 0.453 610 V N 1.041 120.994 119.914 0.065 0.000 2.407 610 V HA -0.263 3.860 4.120 0.004 0.000 0.248 610 V C 2.438 178.606 176.094 0.123 0.000 1.055 610 V CA 1.724 64.123 62.300 0.164 0.000 1.049 610 V CB -0.802 31.196 31.823 0.292 0.000 0.662 610 V HN 0.487 nan 8.190 nan 0.000 0.455 611 A N -0.097 122.809 122.820 0.142 0.000 1.902 611 A HA -0.231 4.092 4.320 0.004 0.000 0.217 611 A C 2.299 179.829 177.584 -0.090 0.000 1.181 611 A CA 1.947 54.061 52.037 0.128 0.000 0.623 611 A CB -0.404 18.744 19.000 0.247 0.000 0.818 611 A HN 0.544 nan 8.150 nan 0.000 0.443 612 K N -0.182 120.116 120.400 -0.169 0.000 1.991 612 K HA -0.151 4.172 4.320 0.004 0.000 0.212 612 K C 1.985 178.375 176.600 -0.351 0.000 1.049 612 K CA 1.494 57.632 56.287 -0.248 0.000 0.932 612 K CB -0.222 32.144 32.500 -0.223 0.000 0.717 612 K HN 0.214 nan 8.250 nan 0.000 0.441 613 K N 0.657 120.748 120.400 -0.515 0.000 2.160 613 K HA -0.128 4.194 4.320 0.004 0.000 0.206 613 K C 1.906 177.936 176.600 -0.950 0.000 1.047 613 K CA 1.479 57.175 56.287 -0.985 0.000 0.930 613 K CB -0.222 31.207 32.500 -1.785 0.000 0.720 613 K HN 0.320 nan 8.250 nan 0.000 0.450 614 M N 0.219 119.497 119.600 -0.535 0.000 2.595 614 M HA -0.045 4.437 4.480 0.004 0.000 0.248 614 M C -0.292 175.884 176.300 -0.207 0.000 1.119 614 M CA 0.215 55.343 55.300 -0.287 0.000 1.079 614 M CB -0.291 32.289 32.600 -0.032 0.000 1.472 614 M HN 0.043 nan 8.290 nan 0.000 0.501 615 D N 1.800 122.058 120.400 -0.236 0.000 2.737 615 D HA -0.158 4.485 4.640 0.004 0.000 0.238 615 D C -0.943 175.292 176.300 -0.109 0.000 1.157 615 D CA 0.405 54.298 54.000 -0.178 0.000 0.694 615 D CB -0.763 39.938 40.800 -0.165 0.000 1.021 615 D HN 0.295 nan 8.370 nan 0.000 0.420 616 L N 0.142 121.312 121.223 -0.088 0.000 2.439 616 L HA 0.351 4.694 4.340 0.004 0.000 0.259 616 L C 0.984 177.801 176.870 -0.089 0.000 1.129 616 L CA -0.818 54.011 54.840 -0.018 0.000 0.803 616 L CB 0.630 42.752 42.059 0.104 0.000 1.161 616 L HN 0.071 nan 8.230 nan 0.000 0.462 617 D N 1.888 122.270 120.400 -0.030 0.000 2.383 617 D HA 0.116 4.759 4.640 0.004 0.000 0.245 617 D C 0.369 176.564 176.300 -0.175 0.000 1.263 617 D CA 0.242 54.199 54.000 -0.071 0.000 0.936 617 D CB 0.672 41.476 40.800 0.006 0.000 1.053 617 D HN 0.345 nan 8.370 nan 0.000 0.507 618 M N 2.697 122.038 119.600 -0.431 0.000 2.530 618 M HA 0.145 4.627 4.480 0.004 0.000 0.231 618 M C 1.659 177.713 176.300 -0.410 0.000 1.180 618 M CA -0.101 54.658 55.300 -0.901 0.000 0.985 618 M CB 0.473 32.372 32.600 -1.168 0.000 1.623 618 M HN 0.168 nan 8.290 nan 0.000 0.475 619 R N 1.646 122.044 120.500 -0.170 0.000 2.062 619 R HA 0.003 4.345 4.340 0.004 0.000 0.226 619 R C 0.296 176.617 176.300 0.035 0.000 1.125 619 R CA 0.939 57.002 56.100 -0.063 0.000 0.966 619 R CB 0.080 30.355 30.300 -0.042 0.000 0.861 619 R HN 0.337 nan 8.270 nan 0.000 0.433 620 K N 0.134 120.592 120.400 0.097 0.000 2.397 620 K HA 0.251 4.574 4.320 0.004 0.000 0.253 620 K C 0.462 177.218 176.600 0.260 0.000 0.932 620 K CA -0.361 56.014 56.287 0.148 0.000 0.795 620 K CB 1.974 34.529 32.500 0.092 0.000 1.159 620 K HN -0.125 nan 8.250 nan 0.000 0.424 621 T N -1.354 113.343 114.554 0.238 0.000 2.778 621 T HA -0.249 4.103 4.350 0.004 0.000 0.269 621 T C 1.831 176.585 174.700 0.090 0.000 1.050 621 T CA 1.831 64.032 62.100 0.169 0.000 1.137 621 T CB -0.644 68.260 68.868 0.059 0.000 0.860 621 T HN 0.674 nan 8.240 nan 0.000 0.468 622 S N 2.004 117.756 115.700 0.087 0.000 2.528 622 S HA -0.105 4.367 4.470 0.004 0.000 0.244 622 S C 2.091 176.737 174.600 0.077 0.000 0.982 622 S CA 0.980 59.216 58.200 0.060 0.000 0.953 622 S CB -0.982 62.248 63.200 0.050 0.000 0.754 622 S HN 0.841 nan 8.310 nan 0.000 0.529 623 S N 1.609 117.390 115.700 0.135 0.000 2.496 623 S HA 0.234 4.706 4.470 0.004 0.000 0.224 623 S C 0.981 175.660 174.600 0.132 0.000 0.996 623 S CA 0.305 58.596 58.200 0.151 0.000 0.927 623 S CB -0.896 62.436 63.200 0.220 0.000 0.774 623 S HN 0.648 nan 8.310 nan 0.000 0.524 624 L N 0.857 122.125 121.223 0.074 0.000 3.898 624 L HA -0.161 4.181 4.340 0.004 0.000 0.407 624 L C 1.584 178.451 176.870 -0.005 0.000 1.207 624 L CA 0.604 55.424 54.840 -0.033 0.000 0.931 624 L CB -2.554 39.503 42.059 -0.003 0.000 2.014 624 L HN 0.716 nan 8.230 nan 0.000 0.858 625 W N 0.078 121.396 121.300 0.030 0.000 2.363 625 W HA -0.153 4.509 4.660 0.004 0.000 0.296 625 W C 1.736 178.284 176.519 0.048 0.000 1.212 625 W CA 1.404 58.771 57.345 0.036 0.000 1.260 625 W CB -0.758 28.715 29.460 0.022 0.000 1.131 625 W HN 0.276 nan 8.180 nan 0.000 0.530 626 K N 1.029 120.963 120.400 -0.778 0.000 2.057 626 K HA -0.171 4.151 4.320 0.004 0.000 0.207 626 K C 1.540 178.008 176.600 -0.220 0.000 1.049 626 K CA 2.374 58.264 56.287 -0.661 0.000 0.931 626 K CB -0.384 31.555 32.500 -0.935 0.000 0.714 626 K HN 0.035 nan 8.250 nan 0.000 0.440 627 D N 0.627 120.915 120.400 -0.187 0.000 2.117 627 D HA -0.158 4.485 4.640 0.004 0.000 0.197 627 D C 2.003 178.313 176.300 0.015 0.000 0.987 627 D CA 1.134 55.090 54.000 -0.073 0.000 0.829 627 D CB 0.002 40.765 40.800 -0.062 0.000 0.961 627 D HN 0.217 nan 8.370 nan 0.000 0.460 628 Q N 0.031 119.869 119.800 0.063 0.000 2.046 628 Q HA -0.059 4.284 4.340 0.004 0.000 0.200 628 Q C 2.309 178.421 176.000 0.186 0.000 0.975 628 Q CA 1.283 57.166 55.803 0.133 0.000 0.836 628 Q CB -0.170 28.669 28.738 0.167 0.000 0.896 628 Q HN 0.301 nan 8.270 nan 0.000 0.428 629 A N 0.790 123.738 122.820 0.213 0.000 1.972 629 A HA -0.175 4.148 4.320 0.004 0.000 0.219 629 A C 2.019 179.742 177.584 0.231 0.000 1.169 629 A CA 1.005 53.208 52.037 0.276 0.000 0.635 629 A CB -0.545 18.638 19.000 0.305 0.000 0.810 629 A HN 0.335 nan 8.150 nan 0.000 0.446 630 L N -0.017 121.287 121.223 0.135 0.000 2.017 630 L HA -0.124 4.218 4.340 0.004 0.000 0.208 630 L C 2.416 179.343 176.870 0.095 0.000 1.073 630 L CA 1.985 56.880 54.840 0.092 0.000 0.745 630 L CB -0.576 41.491 42.059 0.013 0.000 0.894 630 L HN 0.166 nan 8.230 nan 0.000 0.432 631 V N -0.195 119.776 119.914 0.095 0.000 2.343 631 V HA -0.239 3.883 4.120 0.004 0.000 0.247 631 V C 2.647 178.802 176.094 0.102 0.000 1.051 631 V CA 1.781 64.133 62.300 0.086 0.000 1.036 631 V CB -0.750 31.127 31.823 0.090 0.000 0.654 631 V HN 0.452 nan 8.190 nan 0.000 0.451 632 E N 0.039 120.350 120.200 0.186 0.000 2.077 632 E HA -0.158 4.194 4.350 0.004 0.000 0.193 632 E C 2.163 178.852 176.600 0.147 0.000 0.989 632 E CA 1.327 57.874 56.400 0.245 0.000 0.800 632 E CB -0.349 29.630 29.700 0.465 0.000 0.746 632 E HN 0.580 nan 8.360 nan 0.000 0.452 633 I N 1.285 122.002 120.570 0.245 0.000 2.226 633 I HA -0.301 3.872 4.170 0.004 0.000 0.245 633 I C 1.723 177.885 176.117 0.076 0.000 1.100 633 I CA 1.224 62.687 61.300 0.273 0.000 1.374 633 I CB -0.310 37.914 38.000 0.373 0.000 1.057 633 I HN 0.058 nan 8.210 nan 0.000 0.413 634 N N 0.653 119.374 118.700 0.035 0.000 2.309 634 N HA -0.053 4.690 4.740 0.004 0.000 0.182 634 N C 1.832 177.293 175.510 -0.082 0.000 1.018 634 N CA 0.904 53.932 53.050 -0.038 0.000 0.876 634 N CB -0.058 38.409 38.487 -0.033 0.000 0.972 634 N HN 0.301 nan 8.380 nan 0.000 0.434 635 I N 0.245 120.743 120.570 -0.119 0.000 2.252 635 I HA -0.202 3.971 4.170 0.004 0.000 0.245 635 I C 2.196 178.124 176.117 -0.315 0.000 1.102 635 I CA 0.674 61.843 61.300 -0.217 0.000 1.385 635 I CB -0.204 37.612 38.000 -0.307 0.000 1.064 635 I HN 0.166 nan 8.210 nan 0.000 0.414 636 A N 0.288 122.847 122.820 -0.436 0.000 1.902 636 A HA -0.143 4.179 4.320 0.004 0.000 0.217 636 A C 2.411 179.913 177.584 -0.137 0.000 1.181 636 A CA 1.522 53.275 52.037 -0.474 0.000 0.623 636 A CB -0.897 17.503 19.000 -1.000 0.000 0.818 636 A HN 0.224 nan 8.150 nan 0.000 0.443 637 V N 0.088 119.951 119.914 -0.085 0.000 2.295 637 V HA -0.271 3.852 4.120 0.004 0.000 0.246 637 V C 2.602 178.665 176.094 -0.052 0.000 1.049 637 V CA 2.082 64.359 62.300 -0.038 0.000 1.024 637 V CB -0.756 30.957 31.823 -0.182 0.000 0.648 637 V HN 0.574 nan 8.190 nan 0.000 0.447 638 L N -1.368 119.800 121.223 -0.092 0.000 2.017 638 L HA -0.229 4.114 4.340 0.004 0.000 0.208 638 L C 2.494 179.388 176.870 0.041 0.000 1.073 638 L CA 2.161 56.970 54.840 -0.053 0.000 0.745 638 L CB -0.762 41.268 42.059 -0.048 0.000 0.894 638 L HN 0.426 nan 8.230 nan 0.000 0.432 639 Y N 0.567 120.802 120.300 -0.108 0.000 2.128 639 Y HA -0.290 4.262 4.550 0.004 0.000 0.284 639 Y C 2.777 178.658 175.900 -0.032 0.000 1.154 639 Y CA 1.754 59.788 58.100 -0.109 0.000 1.149 639 Y CB -0.388 37.935 38.460 -0.228 0.000 0.976 639 Y HN 0.071 nan 8.280 nan 0.000 0.505 640 S N 0.171 115.819 115.700 -0.087 0.000 2.359 640 S HA -0.182 4.290 4.470 0.004 0.000 0.224 640 S C 1.802 176.375 174.600 -0.047 0.000 1.035 640 S CA 1.573 59.705 58.200 -0.113 0.000 1.018 640 S CB -0.758 62.494 63.200 0.087 0.000 0.876 640 S HN 0.438 nan 8.310 nan 0.000 0.448 641 F N 2.012 121.887 119.950 -0.125 0.000 2.102 641 F HA -0.096 4.433 4.527 0.005 0.000 0.298 641 F C 2.650 178.383 175.800 -0.111 0.000 1.105 641 F CA 1.103 59.054 58.000 -0.082 0.000 1.239 641 F CB -0.741 38.236 39.000 -0.038 0.000 0.991 641 F HN 0.233 nan 8.300 nan 0.000 0.474 642 Q N -0.797 119.033 119.800 0.050 0.000 2.119 642 Q HA -0.147 4.196 4.340 0.004 0.000 0.201 642 Q C 2.332 178.260 176.000 -0.121 0.000 0.972 642 Q CA 1.711 57.493 55.803 -0.034 0.000 0.847 642 Q CB -0.441 28.277 28.738 -0.034 0.000 0.903 642 Q HN 0.264 nan 8.270 nan 0.000 0.433 643 S N 1.262 116.817 115.700 -0.241 0.000 2.368 643 S HA -0.123 4.350 4.470 0.004 0.000 0.225 643 S C 1.069 175.560 174.600 -0.182 0.000 1.030 643 S CA 1.328 59.361 58.200 -0.279 0.000 0.999 643 S CB -0.133 62.770 63.200 -0.495 0.000 0.844 643 S HN 0.330 nan 8.310 nan 0.000 0.459 644 D N 0.669 120.964 120.400 -0.175 0.000 2.340 644 D HA 0.131 4.774 4.640 0.004 0.000 0.220 644 D C 0.011 176.238 176.300 -0.123 0.000 1.039 644 D CA 0.170 54.079 54.000 -0.150 0.000 0.866 644 D CB -0.112 40.574 40.800 -0.190 0.000 0.913 644 D HN 0.315 nan 8.370 nan 0.000 0.523 645 K N -0.510 119.829 120.400 -0.102 0.000 3.150 645 K HA -0.137 4.186 4.320 0.004 0.000 0.267 645 K C -0.896 175.662 176.600 -0.070 0.000 1.028 645 K CA 0.072 56.313 56.287 -0.076 0.000 0.753 645 K CB -1.621 30.836 32.500 -0.072 0.000 1.288 645 K HN 0.014 nan 8.250 nan 0.000 0.473 646 V N 1.303 121.181 119.914 -0.060 0.000 2.384 646 V HA 0.137 4.260 4.120 0.004 0.000 0.287 646 V C 0.804 176.966 176.094 0.113 0.000 1.020 646 V CA -0.711 61.574 62.300 -0.026 0.000 0.850 646 V CB 1.840 33.541 31.823 -0.203 0.000 0.987 646 V HN 0.277 nan 8.190 nan 0.000 0.436 647 T N 6.557 121.140 114.554 0.048 0.000 2.923 647 T HA 0.334 4.686 4.350 0.004 0.000 0.304 647 T C -0.217 174.567 174.700 0.139 0.000 1.044 647 T CA 1.041 63.109 62.100 -0.053 0.000 1.141 647 T CB 0.015 68.707 68.868 -0.293 0.000 1.023 647 T HN 0.593 nan 8.240 nan 0.000 0.533 648 I N 2.139 122.729 120.570 0.033 0.000 2.897 648 I HA 0.604 4.777 4.170 0.004 0.000 0.299 648 I C -1.717 174.440 176.117 0.066 0.000 1.527 648 I CA -0.896 60.477 61.300 0.122 0.000 0.979 648 I CB 1.874 39.890 38.000 0.026 0.000 1.360 648 I HN 0.462 nan 8.210 nan 0.000 0.495 649 V N 4.569 124.570 119.914 0.145 0.000 2.760 649 V HA 0.481 4.604 4.120 0.004 0.000 0.309 649 V C -1.323 174.822 176.094 0.084 0.000 1.077 649 V CA -0.282 62.096 62.300 0.130 0.000 0.910 649 V CB 2.315 34.294 31.823 0.261 0.000 1.008 649 V HN 0.886 nan 8.190 nan 0.000 0.424 650 D N 3.734 124.159 120.400 0.041 0.000 2.354 650 D HA 0.221 4.863 4.640 0.004 0.000 0.247 650 D C 1.250 177.545 176.300 -0.009 0.000 1.138 650 D CA 0.111 54.114 54.000 0.005 0.000 0.958 650 D CB 0.490 41.254 40.800 -0.060 0.000 1.144 650 D HN 0.739 nan 8.370 nan 0.000 0.458 651 H N -0.225 118.757 119.070 -0.146 0.000 2.491 651 H HA -0.129 4.429 4.556 0.004 0.000 0.290 651 H C 0.946 176.169 175.328 -0.176 0.000 1.050 651 H CA 1.233 57.169 56.048 -0.187 0.000 1.309 651 H CB -0.542 29.054 29.762 -0.276 0.000 1.392 651 H HN 0.512 nan 8.280 nan 0.000 0.554 652 H N 1.137 120.035 119.070 -0.287 0.000 2.333 652 H HA 0.025 4.583 4.556 0.004 0.000 0.302 652 H C 2.369 177.683 175.328 -0.024 0.000 1.075 652 H CA 1.336 57.297 56.048 -0.144 0.000 1.348 652 H CB 0.020 29.660 29.762 -0.202 0.000 1.393 652 H HN 0.325 nan 8.280 nan 0.000 0.509 653 S N 0.896 116.652 115.700 0.093 0.000 2.356 653 S HA -0.130 4.343 4.470 0.004 0.000 0.223 653 S C 2.495 177.169 174.600 0.123 0.000 1.032 653 S CA 1.017 59.275 58.200 0.098 0.000 1.005 653 S CB -0.380 62.868 63.200 0.080 0.000 0.867 653 S HN 0.534 nan 8.310 nan 0.000 0.449 654 A N 1.686 124.580 122.820 0.123 0.000 1.908 654 A HA -0.167 4.156 4.320 0.004 0.000 0.218 654 A C 2.467 180.155 177.584 0.175 0.000 1.181 654 A CA 2.342 54.471 52.037 0.153 0.000 0.627 654 A CB -1.499 17.580 19.000 0.132 0.000 0.818 654 A HN 0.664 nan 8.150 nan 0.000 0.445 655 T N -2.344 112.299 114.554 0.149 0.000 2.857 655 T HA -0.124 4.229 4.350 0.004 0.000 0.266 655 T C 1.767 176.604 174.700 0.229 0.000 1.048 655 T CA 1.423 63.636 62.100 0.189 0.000 1.139 655 T CB -0.338 68.613 68.868 0.138 0.000 0.874 655 T HN 0.613 nan 8.240 nan 0.000 0.455 656 E N 1.051 121.358 120.200 0.178 0.000 2.051 656 E HA -0.142 4.211 4.350 0.004 0.000 0.192 656 E C 2.364 179.057 176.600 0.155 0.000 0.991 656 E CA 1.326 57.818 56.400 0.153 0.000 0.799 656 E CB -0.242 29.529 29.700 0.118 0.000 0.748 656 E HN 0.530 nan 8.360 nan 0.000 0.449 657 S N 0.144 115.946 115.700 0.170 0.000 2.368 657 S HA -0.148 4.325 4.470 0.004 0.000 0.225 657 S C 1.490 176.218 174.600 0.213 0.000 1.030 657 S CA 1.068 59.370 58.200 0.170 0.000 0.999 657 S CB -0.444 62.859 63.200 0.172 0.000 0.844 657 S HN 0.386 nan 8.310 nan 0.000 0.459 658 F N 2.543 122.569 119.950 0.128 0.000 2.126 658 F HA -0.132 4.397 4.527 0.004 0.000 0.299 658 F C 1.827 177.733 175.800 0.177 0.000 1.096 658 F CA 1.029 59.126 58.000 0.161 0.000 1.255 658 F CB -0.329 38.746 39.000 0.125 0.000 0.997 658 F HN 0.094 nan 8.300 nan 0.000 0.479 659 I N 0.697 121.316 120.570 0.082 0.000 2.163 659 I HA -0.309 3.864 4.170 0.004 0.000 0.243 659 I C 2.280 178.357 176.117 -0.067 0.000 1.085 659 I CA 1.590 62.878 61.300 -0.019 0.000 1.347 659 I CB -1.364 36.692 38.000 0.092 0.000 1.044 659 I HN 0.209 nan 8.210 nan 0.000 0.408 660 K N -0.451 119.955 120.400 0.009 0.000 2.057 660 K HA -0.255 4.068 4.320 0.004 0.000 0.207 660 K C 2.191 178.787 176.600 -0.006 0.000 1.049 660 K CA 1.680 57.974 56.287 0.012 0.000 0.931 660 K CB -0.449 32.082 32.500 0.051 0.000 0.714 660 K HN 0.346 nan 8.250 nan 0.000 0.440 661 H N 1.005 120.020 119.070 -0.092 0.000 2.319 661 H HA -0.101 4.458 4.556 0.004 0.000 0.299 661 H C 2.080 177.305 175.328 -0.171 0.000 1.092 661 H CA 2.139 58.125 56.048 -0.104 0.000 1.302 661 H CB -0.122 29.584 29.762 -0.093 0.000 1.373 661 H HN 0.086 nan 8.280 nan 0.000 0.497 662 M N 0.278 119.584 119.600 -0.491 0.000 2.065 662 M HA -0.213 4.269 4.480 0.004 0.000 0.259 662 M C 2.033 178.257 176.300 -0.128 0.000 1.069 662 M CA 2.384 57.418 55.300 -0.444 0.000 1.110 662 M CB -0.089 32.224 32.600 -0.478 0.000 1.328 662 M HN 0.493 nan 8.290 nan 0.000 0.405 663 E N -0.112 120.025 120.200 -0.106 0.000 2.085 663 E HA -0.257 4.096 4.350 0.004 0.000 0.194 663 E C 1.770 178.368 176.600 -0.003 0.000 0.994 663 E CA 1.592 57.971 56.400 -0.036 0.000 0.801 663 E CB -0.671 28.995 29.700 -0.056 0.000 0.743 663 E HN 0.696 nan 8.360 nan 0.000 0.453 664 N N 0.668 119.333 118.700 -0.058 0.000 2.104 664 N HA -0.214 4.529 4.740 0.004 0.000 0.190 664 N C 1.756 177.231 175.510 -0.059 0.000 1.024 664 N CA 0.922 53.946 53.050 -0.042 0.000 0.853 664 N CB 0.160 38.627 38.487 -0.033 0.000 1.008 664 N HN 0.113 nan 8.380 nan 0.000 0.424 665 E N -0.111 119.988 120.200 -0.168 0.000 2.150 665 E HA -0.172 4.181 4.350 0.004 0.000 0.193 665 E C 1.662 178.190 176.600 -0.120 0.000 0.985 665 E CA 0.835 57.114 56.400 -0.201 0.000 0.814 665 E CB -0.315 29.143 29.700 -0.403 0.000 0.752 665 E HN 0.567 nan 8.360 nan 0.000 0.466 666 Y N 1.129 121.363 120.300 -0.110 0.000 2.200 666 Y HA -0.133 4.420 4.550 0.005 0.000 0.290 666 Y C 2.580 178.465 175.900 -0.025 0.000 1.137 666 Y CA 1.406 59.479 58.100 -0.044 0.000 1.163 666 Y CB -0.039 38.402 38.460 -0.031 0.000 0.988 666 Y HN -0.038 nan 8.280 nan 0.000 0.518 667 R N -0.899 119.670 120.500 0.115 0.000 2.066 667 R HA -0.151 4.191 4.340 0.004 0.000 0.232 667 R C 2.402 178.719 176.300 0.028 0.000 1.131 667 R CA 1.740 57.877 56.100 0.063 0.000 0.955 667 R CB -0.921 29.403 30.300 0.041 0.000 0.851 667 R HN 0.537 nan 8.270 nan 0.000 0.432 668 C N -1.198 118.108 119.300 0.010 0.000 2.533 668 C HA 0.291 4.753 4.460 0.004 0.000 0.272 668 C C 2.132 177.114 174.990 -0.013 0.000 1.371 668 C CA -0.144 58.877 59.018 0.006 0.000 1.758 668 C CB -0.225 27.528 27.740 0.022 0.000 1.972 668 C HN 0.341 nan 8.230 nan 0.000 0.522 669 R N 0.081 120.552 120.500 -0.047 0.000 2.419 669 R HA 0.317 4.659 4.340 0.004 0.000 0.235 669 R C 1.524 177.764 176.300 -0.101 0.000 0.899 669 R CA 0.869 56.923 56.100 -0.076 0.000 1.048 669 R CB 0.405 30.636 30.300 -0.115 0.000 1.182 669 R HN 0.643 nan 8.270 nan 0.000 0.544 670 G N -0.029 108.711 108.800 -0.099 0.000 2.132 670 G HA2 -0.148 3.814 3.960 0.004 0.000 0.234 670 G HA3 -0.148 3.814 3.960 0.004 0.000 0.234 670 G C 0.123 174.869 174.900 -0.257 0.000 0.989 670 G CA 0.053 45.096 45.100 -0.096 0.000 0.676 670 G HN 0.801 nan 8.290 nan 0.000 0.522 671 G N -2.426 106.059 108.800 -0.525 0.000 2.352 671 G HA2 0.522 4.484 3.960 0.004 0.000 0.302 671 G HA3 0.522 4.484 3.960 0.004 0.000 0.302 671 G C -0.813 173.686 174.900 -0.669 0.000 1.370 671 G CA 0.381 44.895 45.100 -0.976 0.000 0.918 671 G HN 1.857 nan 8.290 nan 0.000 0.610 672 C N 2.418 121.387 119.300 -0.551 0.000 3.102 672 C HA 0.617 5.079 4.460 0.004 0.000 0.363 672 C C -2.468 172.420 174.990 -0.169 0.000 1.048 672 C CA -1.131 57.738 59.018 -0.249 0.000 1.330 672 C CB 0.621 28.262 27.740 -0.166 0.000 1.771 672 C HN 0.707 nan 8.230 nan 0.000 0.526 673 P HA 0.361 nan 4.420 nan 0.000 0.264 673 P C -0.562 176.625 177.300 -0.188 0.000 1.193 673 P CA 0.732 63.426 63.100 -0.677 0.000 0.763 673 P CB 0.996 32.062 31.700 -1.057 0.000 0.810 674 A N 2.602 125.391 122.820 -0.051 0.000 2.488 674 A HA 0.390 4.713 4.320 0.004 0.000 0.298 674 A C -1.000 176.654 177.584 0.117 0.000 1.044 674 A CA -0.579 51.528 52.037 0.117 0.000 0.693 674 A CB 1.277 20.482 19.000 0.342 0.000 1.272 674 A HN 0.461 nan 8.150 nan 0.000 0.402 675 D N 2.092 122.552 120.400 0.101 0.000 2.428 675 D HA 0.118 4.761 4.640 0.004 0.000 0.221 675 D C 0.789 177.241 176.300 0.253 0.000 1.123 675 D CA -0.462 53.632 54.000 0.155 0.000 0.869 675 D CB 0.357 41.207 40.800 0.082 0.000 1.032 675 D HN 0.610 nan 8.370 nan 0.000 0.506 676 W N 3.939 125.291 121.300 0.086 0.000 2.321 676 W HA -0.265 4.398 4.660 0.004 0.000 0.306 676 W C 1.738 178.305 176.519 0.080 0.000 1.217 676 W CA 1.141 58.526 57.345 0.068 0.000 1.257 676 W CB 0.040 29.517 29.460 0.029 0.000 1.145 676 W HN 0.307 nan 8.180 nan 0.000 0.509 677 V N -0.466 119.778 119.914 0.550 0.000 2.453 677 V HA -0.325 3.798 4.120 0.004 0.000 0.252 677 V C 1.533 177.762 176.094 0.224 0.000 1.068 677 V CA 2.134 64.691 62.300 0.429 0.000 1.070 677 V CB -0.912 31.153 31.823 0.403 0.000 0.664 677 V HN 0.323 nan 8.190 nan 0.000 0.461 678 W N -1.522 119.789 121.300 0.019 0.000 2.704 678 W HA 0.231 4.893 4.660 0.004 0.000 0.266 678 W C 2.171 178.607 176.519 -0.139 0.000 1.266 678 W CA -0.066 57.254 57.345 -0.041 0.000 1.377 678 W CB -0.079 29.377 29.460 -0.007 0.000 1.082 678 W HN 0.073 nan 8.180 nan 0.000 0.608 679 I N -0.023 120.547 120.570 -0.000 0.000 2.202 679 I HA -0.109 4.064 4.170 0.004 0.000 0.242 679 I C 0.736 176.677 176.117 -0.293 0.000 1.091 679 I CA 0.862 62.032 61.300 -0.217 0.000 1.368 679 I CB -1.597 36.211 38.000 -0.320 0.000 1.058 679 I HN -0.426 nan 8.210 nan 0.000 0.410 680 V N 3.891 123.534 119.914 -0.451 0.000 2.540 680 V HA 0.027 4.149 4.120 0.004 0.000 0.297 680 V C -1.880 174.042 176.094 -0.287 0.000 1.024 680 V CA -0.916 61.099 62.300 -0.475 0.000 1.105 680 V CB -0.192 31.101 31.823 -0.883 0.000 0.938 680 V HN 0.150 nan 8.190 nan 0.000 0.482 681 P HA 0.092 nan 4.420 nan 0.000 0.268 681 P C -1.793 175.376 177.300 -0.219 0.000 1.208 681 P CA -0.992 61.983 63.100 -0.209 0.000 0.777 681 P CB 0.052 31.628 31.700 -0.206 0.000 0.875 682 P HA -0.012 nan 4.420 nan 0.000 0.242 682 P C -0.064 177.120 177.300 -0.192 0.000 1.197 682 P CA 1.129 64.109 63.100 -0.201 0.000 0.765 682 P CB -0.016 31.561 31.700 -0.206 0.000 0.936 683 M N -4.737 114.715 119.600 -0.247 0.000 2.520 683 M HA 0.493 4.975 4.480 0.004 0.000 0.283 683 M C -0.434 175.743 176.300 -0.206 0.000 1.237 683 M CA -0.591 54.576 55.300 -0.221 0.000 0.885 683 M CB 1.938 34.382 32.600 -0.261 0.000 1.727 683 M HN -0.353 nan 8.290 nan 0.000 0.468 684 S N 0.779 116.415 115.700 -0.106 0.000 3.533 684 S HA -0.185 4.288 4.470 0.004 0.000 0.347 684 S C 1.131 175.697 174.600 -0.058 0.000 1.101 684 S CA 0.926 59.104 58.200 -0.035 0.000 1.009 684 S CB -2.001 61.256 63.200 0.095 0.000 0.916 684 S HN 1.258 nan 8.310 nan 0.000 0.496 685 G N 2.496 111.230 108.800 -0.110 0.000 2.719 685 G HA2 -0.384 3.579 3.960 0.004 0.000 0.219 685 G HA3 -0.384 3.579 3.960 0.004 0.000 0.219 685 G C 1.509 176.266 174.900 -0.239 0.000 1.234 685 G CA 1.860 46.894 45.100 -0.109 0.000 0.788 685 G HN 1.374 nan 8.290 nan 0.000 0.619 686 S N 0.882 116.167 115.700 -0.692 0.000 2.507 686 S HA -0.009 4.463 4.470 0.004 0.000 0.235 686 S C 2.173 176.712 174.600 -0.100 0.000 0.988 686 S CA 1.181 58.861 58.200 -0.867 0.000 0.944 686 S CB -0.494 62.013 63.200 -1.156 0.000 0.762 686 S HN 0.785 nan 8.310 nan 0.000 0.526 687 I N 0.727 121.297 120.570 -0.000 0.000 3.684 687 I HA 0.219 4.391 4.170 0.004 0.000 0.304 687 I C 0.437 176.687 176.117 0.223 0.000 1.278 687 I CA -0.180 61.201 61.300 0.135 0.000 1.272 687 I CB -0.777 37.298 38.000 0.125 0.000 1.029 687 I HN 0.231 nan 8.210 nan 0.000 0.458 688 T N -1.486 113.193 114.554 0.209 0.000 2.859 688 T HA 0.428 4.780 4.350 0.004 0.000 0.281 688 T C -1.446 173.422 174.700 0.280 0.000 1.005 688 T CA -1.985 60.258 62.100 0.238 0.000 1.025 688 T CB 1.801 70.764 68.868 0.159 0.000 0.977 688 T HN -0.092 nan 8.240 nan 0.000 0.458 689 P HA -0.151 nan 4.420 nan 0.000 0.217 689 P C 1.789 179.285 177.300 0.326 0.000 1.148 689 P CA 1.241 64.534 63.100 0.320 0.000 0.828 689 P CB -0.335 31.499 31.700 0.223 0.000 0.783 690 V N -3.458 116.597 119.914 0.234 0.000 2.490 690 V HA -0.216 3.906 4.120 0.004 0.000 0.250 690 V C 2.443 178.608 176.094 0.119 0.000 1.061 690 V CA 1.390 63.794 62.300 0.173 0.000 1.064 690 V CB -2.311 29.545 31.823 0.054 0.000 0.670 690 V HN -0.100 nan 8.190 nan 0.000 0.461 691 F N 1.865 121.766 119.950 -0.080 0.000 2.120 691 F HA -0.217 4.312 4.527 0.004 0.000 0.300 691 F C 2.487 178.403 175.800 0.193 0.000 1.095 691 F CA 2.362 60.323 58.000 -0.065 0.000 1.249 691 F CB -0.321 38.527 39.000 -0.253 0.000 0.995 691 F HN 0.274 nan 8.300 nan 0.000 0.480 692 H N -1.026 118.362 119.070 0.530 0.000 2.539 692 H HA 0.089 4.648 4.556 0.004 0.000 0.267 692 H C 0.321 175.885 175.328 0.393 0.000 0.982 692 H CA 0.275 56.590 56.048 0.445 0.000 1.146 692 H CB -0.239 29.762 29.762 0.400 0.000 1.382 692 H HN 0.260 nan 8.280 nan 0.000 0.577 693 Q N 2.068 122.141 119.800 0.456 0.000 2.368 693 Q HA 0.137 4.479 4.340 0.004 0.000 0.256 693 Q C -0.538 175.699 176.000 0.395 0.000 0.980 693 Q CA -0.371 55.654 55.803 0.371 0.000 0.887 693 Q CB 0.627 29.549 28.738 0.307 0.000 1.221 693 Q HN 0.245 nan 8.270 nan 0.000 0.458 694 E N 3.708 124.089 120.200 0.302 0.000 2.392 694 E HA 0.197 4.550 4.350 0.004 0.000 0.264 694 E C -0.451 176.292 176.600 0.237 0.000 1.024 694 E CA 0.392 56.933 56.400 0.235 0.000 0.903 694 E CB 0.768 30.590 29.700 0.204 0.000 0.963 694 E HN 0.600 nan 8.360 nan 0.000 0.432 695 M N 2.384 122.132 119.600 0.248 0.000 2.572 695 M HA 0.427 4.910 4.480 0.004 0.000 0.299 695 M C -1.007 175.420 176.300 0.211 0.000 1.205 695 M CA -0.710 54.754 55.300 0.272 0.000 0.876 695 M CB 1.821 34.633 32.600 0.354 0.000 1.728 695 M HN 0.235 nan 8.290 nan 0.000 0.458 696 L N 1.539 122.898 121.223 0.227 0.000 2.341 696 L HA 0.525 4.867 4.340 0.004 0.000 0.278 696 L C -0.691 176.257 176.870 0.130 0.000 1.005 696 L CA -0.443 54.527 54.840 0.217 0.000 0.818 696 L CB 1.798 44.052 42.059 0.326 0.000 1.259 696 L HN 0.721 nan 8.230 nan 0.000 0.418 697 N N 2.801 121.577 118.700 0.126 0.000 2.392 697 N HA 0.576 5.319 4.740 0.004 0.000 0.283 697 N C -1.748 173.835 175.510 0.122 0.000 1.003 697 N CA -0.421 52.638 53.050 0.014 0.000 0.892 697 N CB 1.359 39.877 38.487 0.052 0.000 1.193 697 N HN 0.478 nan 8.380 nan 0.000 0.487 698 Y N -0.138 120.185 120.300 0.037 0.000 2.656 698 Y HA 0.482 5.035 4.550 0.004 0.000 0.334 698 Y C -1.296 174.609 175.900 0.009 0.000 1.179 698 Y CA -1.367 56.749 58.100 0.027 0.000 1.050 698 Y CB 0.799 39.286 38.460 0.044 0.000 1.308 698 Y HN 0.214 nan 8.280 nan 0.000 0.456 699 R N 2.062 122.676 120.500 0.190 0.000 2.294 699 R HA 0.715 5.057 4.340 0.004 0.000 0.319 699 R C -1.301 175.066 176.300 0.111 0.000 0.984 699 R CA -0.578 55.572 56.100 0.082 0.000 0.861 699 R CB 1.273 31.597 30.300 0.041 0.000 1.104 699 R HN 0.644 nan 8.270 nan 0.000 0.451 700 L N 1.646 122.904 121.223 0.058 0.000 2.333 700 L HA 0.601 4.943 4.340 0.004 0.000 0.269 700 L C 0.219 177.087 176.870 -0.002 0.000 1.010 700 L CA -0.932 53.939 54.840 0.051 0.000 0.818 700 L CB 2.362 44.456 42.059 0.057 0.000 1.306 700 L HN 0.683 nan 8.230 nan 0.000 0.430 701 T N -1.572 112.987 114.554 0.008 0.000 2.912 701 T HA 0.617 4.969 4.350 0.004 0.000 0.288 701 T C -2.672 172.050 174.700 0.036 0.000 1.030 701 T CA -2.054 60.039 62.100 -0.011 0.000 1.020 701 T CB 1.744 70.612 68.868 -0.000 0.000 1.056 701 T HN 0.261 nan 8.240 nan 0.000 0.480 702 P HA 0.308 nan 4.420 nan 0.000 0.269 702 P C -0.456 176.733 177.300 -0.185 0.000 1.217 702 P CA -0.192 62.847 63.100 -0.102 0.000 0.783 702 P CB 0.556 32.178 31.700 -0.130 0.000 0.898 703 S N -0.441 115.090 115.700 -0.282 0.000 2.588 703 S HA 0.638 5.111 4.470 0.004 0.000 0.269 703 S C -1.278 173.042 174.600 -0.466 0.000 1.157 703 S CA -0.839 57.169 58.200 -0.320 0.000 0.824 703 S CB 0.758 63.861 63.200 -0.162 0.000 1.126 703 S HN 0.179 nan 8.310 nan 0.000 0.464 704 F N 1.335 121.186 119.950 -0.164 0.000 2.415 704 F HA 0.611 5.141 4.527 0.004 0.000 0.348 704 F C 0.766 176.427 175.800 -0.232 0.000 1.119 704 F CA -0.280 57.609 58.000 -0.185 0.000 1.069 704 F CB 1.436 40.282 39.000 -0.258 0.000 1.124 704 F HN 0.502 nan 8.300 nan 0.000 0.472 705 E N 2.343 122.532 120.200 -0.019 0.000 2.320 705 E HA 0.302 4.655 4.350 0.004 0.000 0.264 705 E C -1.241 175.286 176.600 -0.121 0.000 0.923 705 E CA -0.894 55.428 56.400 -0.131 0.000 0.796 705 E CB 1.992 31.666 29.700 -0.043 0.000 1.262 705 E HN 0.472 nan 8.360 nan 0.000 0.428 706 Y N 0.738 121.046 120.300 0.015 0.000 2.300 706 Y HA 0.197 4.749 4.550 0.004 0.000 0.328 706 Y C 0.992 176.881 175.900 -0.020 0.000 1.270 706 Y CA -0.225 57.873 58.100 -0.004 0.000 1.352 706 Y CB 1.062 39.510 38.460 -0.021 0.000 1.286 706 Y HN 0.284 nan 8.280 nan 0.000 0.536 707 Q N 1.731 121.612 119.800 0.135 0.000 2.418 707 Q HA 0.516 4.858 4.340 0.004 0.000 0.282 707 Q C -3.111 172.850 176.000 -0.065 0.000 1.044 707 Q CA -2.373 53.441 55.803 0.018 0.000 0.813 707 Q CB 2.164 30.898 28.738 -0.007 0.000 1.428 707 Q HN 0.332 nan 8.270 nan 0.000 0.402 708 P HA 0.051 nan 4.420 nan 0.000 0.268 708 P C -0.730 176.348 177.300 -0.370 0.000 1.205 708 P CA 0.022 63.000 63.100 -0.203 0.000 0.771 708 P CB 0.520 32.119 31.700 -0.167 0.000 0.858 709 D N 4.451 124.524 120.400 -0.546 0.000 2.525 709 D HA -0.044 4.599 4.640 0.004 0.000 0.235 709 D C -0.966 174.681 176.300 -1.089 0.000 1.137 709 D CA -0.590 52.780 54.000 -1.050 0.000 0.868 709 D CB 0.419 40.207 40.800 -1.686 0.000 1.180 709 D HN 0.335 nan 8.370 nan 0.000 0.465 710 P HA -0.149 nan 4.420 nan 0.000 0.217 710 P C 1.415 178.124 177.300 -0.985 0.000 1.150 710 P CA 1.203 63.631 63.100 -1.119 0.000 0.832 710 P CB -0.160 30.533 31.700 -1.679 0.000 0.787 711 W N 0.439 121.283 121.300 -0.760 0.000 2.611 711 W HA 0.076 4.738 4.660 0.004 0.000 0.251 711 W C 1.259 177.788 176.519 0.017 0.000 1.265 711 W CA 0.373 57.599 57.345 -0.198 0.000 1.295 711 W CB -2.036 27.486 29.460 0.104 0.000 1.129 711 W HN -0.144 nan 8.180 nan 0.000 0.630 712 N N 0.128 118.686 118.700 -0.236 0.000 2.392 712 N HA -0.024 4.719 4.740 0.004 0.000 0.177 712 N C 1.474 176.957 175.510 -0.045 0.000 1.066 712 N CA 1.921 54.935 53.050 -0.059 0.000 0.895 712 N CB -0.065 38.326 38.487 -0.161 0.000 0.988 712 N HN 0.462 nan 8.380 nan 0.000 0.457 713 T N -3.765 110.722 114.554 -0.110 0.000 2.958 713 T HA 0.074 4.427 4.350 0.004 0.000 0.256 713 T C 0.562 175.257 174.700 -0.008 0.000 0.983 713 T CA -0.196 61.867 62.100 -0.061 0.000 0.924 713 T CB -0.097 68.707 68.868 -0.108 0.000 1.136 713 T HN 0.035 nan 8.240 nan 0.000 0.506 714 H N 1.676 120.675 119.070 -0.120 0.000 2.848 714 H HA 0.443 5.001 4.556 0.004 0.000 0.341 714 H C -0.578 174.701 175.328 -0.082 0.000 1.060 714 H CA -0.232 55.738 56.048 -0.130 0.000 1.444 714 H CB 0.550 30.210 29.762 -0.169 0.000 1.446 714 H HN 0.048 nan 8.280 nan 0.000 0.583 715 V N 7.251 126.743 119.914 -0.703 0.000 2.334 715 V HA 0.025 4.147 4.120 0.004 0.000 0.267 715 V C -0.329 175.294 176.094 -0.785 0.000 1.040 715 V CA -0.533 61.485 62.300 -0.470 0.000 0.866 715 V CB -0.455 31.215 31.823 -0.255 0.000 1.019 715 V HN 0.737 nan 8.190 nan 0.000 0.468 716 W N 5.680 126.764 121.300 -0.360 0.000 2.210 716 W HA 0.298 4.961 4.660 0.004 0.000 0.330 716 W C 0.847 177.308 176.519 -0.097 0.000 1.334 716 W CA -0.233 57.017 57.345 -0.158 0.000 1.227 716 W CB 0.449 29.918 29.460 0.016 0.000 1.178 716 W HN 0.341 nan 8.180 nan 0.000 0.560 717 K N 0.000 120.491 120.400 0.152 0.000 2.780 717 K HA 0.000 4.323 4.320 0.004 0.000 0.191 717 K CA 0.000 56.343 56.287 0.093 0.000 0.838 717 K CB 0.000 32.532 32.500 0.053 0.000 1.064 717 K HN 0.000 nan 8.250 nan 0.000 0.543