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 1p6i_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 0.000 176.155 176.300 -0.242 0.000 0.893 299 R CA 0.000 56.046 56.100 -0.090 0.000 0.921 299 R CB 0.000 30.327 30.300 0.045 0.000 0.687 300 F N 3.147 123.157 119.950 0.101 0.000 2.532 300 F HA 0.596 5.126 4.527 0.004 0.000 0.321 300 F C -0.272 175.570 175.800 0.070 0.000 1.089 300 F CA -0.718 57.350 58.000 0.113 0.000 0.926 300 F CB 1.897 40.933 39.000 0.060 0.000 1.168 300 F HN 0.108 nan 8.300 nan 0.000 0.459 301 L N 4.008 125.354 121.223 0.205 0.000 2.376 301 L HA 0.471 4.813 4.340 0.004 0.000 0.275 301 L C -0.667 176.274 176.870 0.118 0.000 0.987 301 L CA -0.977 53.899 54.840 0.059 0.000 0.828 301 L CB 1.768 43.715 42.059 -0.187 0.000 1.249 301 L HN 0.448 nan 8.230 nan 0.000 0.409 302 K N 3.340 123.793 120.400 0.089 0.000 2.172 302 K HA 0.595 4.918 4.320 0.004 0.000 0.276 302 K C -0.536 176.099 176.600 0.058 0.000 1.013 302 K CA -0.491 55.838 56.287 0.071 0.000 0.913 302 K CB 2.577 35.096 32.500 0.030 0.000 1.055 302 K HN 0.420 nan 8.250 nan 0.000 0.461 303 V N -0.821 119.113 119.914 0.034 0.000 2.656 303 V HA 0.614 4.737 4.120 0.004 0.000 0.307 303 V C -0.515 175.547 176.094 -0.052 0.000 1.051 303 V CA -0.981 61.337 62.300 0.029 0.000 0.893 303 V CB 1.913 33.771 31.823 0.059 0.000 0.999 303 V HN 0.756 nan 8.190 nan 0.000 0.426 304 K N 3.248 123.624 120.400 -0.040 0.000 2.318 304 K HA 0.469 4.791 4.320 0.004 0.000 0.249 304 K C -1.013 175.514 176.600 -0.122 0.000 0.942 304 K CA -0.727 55.449 56.287 -0.185 0.000 0.808 304 K CB 2.001 34.247 32.500 -0.424 0.000 1.189 304 K HN 0.899 nan 8.250 nan 0.000 0.428 305 N N 3.988 122.603 118.700 -0.142 0.000 2.457 305 N HA 0.093 4.836 4.740 0.004 0.000 0.250 305 N C -0.380 175.111 175.510 -0.033 0.000 0.982 305 N CA -0.344 52.726 53.050 0.033 0.000 0.941 305 N CB 0.417 38.931 38.487 0.044 0.000 1.120 305 N HN 0.653 nan 8.380 nan 0.000 0.505 306 W N 2.028 123.405 121.300 0.128 0.000 2.961 306 W HA 0.070 4.731 4.660 0.003 0.000 0.240 306 W C 1.893 178.474 176.519 0.102 0.000 1.305 306 W CA -0.087 57.330 57.345 0.119 0.000 1.465 306 W CB 0.220 29.768 29.460 0.147 0.000 1.135 306 W HN 0.664 nan 8.180 nan 0.000 0.688 307 E N -0.320 120.010 120.200 0.217 0.000 2.372 307 E HA -0.073 4.280 4.350 0.004 0.000 0.201 307 E C 1.745 178.355 176.600 0.018 0.000 0.938 307 E CA 1.518 57.950 56.400 0.054 0.000 0.944 307 E CB 0.200 29.849 29.700 -0.086 0.000 0.937 307 E HN 0.188 nan 8.360 nan 0.000 0.495 308 T N -3.050 111.512 114.554 0.013 0.000 2.975 308 T HA 0.165 4.517 4.350 0.004 0.000 0.257 308 T C 0.423 175.089 174.700 -0.056 0.000 1.003 308 T CA 0.305 62.394 62.100 -0.018 0.000 0.932 308 T CB 0.411 69.272 68.868 -0.012 0.000 1.087 308 T HN 0.041 nan 8.240 nan 0.000 0.512 309 D N 0.205 120.545 120.400 -0.101 0.000 2.946 309 D HA -0.127 4.515 4.640 0.004 0.000 0.202 309 D C -0.044 176.156 176.300 -0.166 0.000 1.068 309 D CA 0.583 54.479 54.000 -0.174 0.000 1.011 309 D CB -1.772 38.952 40.800 -0.126 0.000 1.105 309 D HN 0.443 nan 8.370 nan 0.000 0.425 310 V N 1.619 121.458 119.914 -0.123 0.000 2.493 310 V HA 0.100 4.223 4.120 0.004 0.000 0.292 310 V C 0.872 176.876 176.094 -0.150 0.000 1.016 310 V CA 0.161 62.392 62.300 -0.115 0.000 1.097 310 V CB 1.424 33.194 31.823 -0.089 0.000 0.947 310 V HN -0.054 nan 8.190 nan 0.000 0.479 311 V N 7.267 127.094 119.914 -0.144 0.000 2.459 311 V HA 0.516 4.638 4.120 0.004 0.000 0.295 311 V C -0.029 175.983 176.094 -0.137 0.000 1.029 311 V CA -0.525 61.687 62.300 -0.148 0.000 0.874 311 V CB 1.677 33.422 31.823 -0.131 0.000 0.985 311 V HN 0.622 nan 8.190 nan 0.000 0.438 312 L N 3.268 124.385 121.223 -0.178 0.000 2.333 312 L HA 0.694 5.037 4.340 0.004 0.000 0.269 312 L C -0.035 176.838 176.870 0.004 0.000 1.010 312 L CA -0.448 54.270 54.840 -0.204 0.000 0.818 312 L CB 2.477 44.112 42.059 -0.706 0.000 1.306 312 L HN 0.550 nan 8.230 nan 0.000 0.430 313 T N -0.011 114.652 114.554 0.182 0.000 2.797 313 T HA 0.252 4.604 4.350 0.004 0.000 0.279 313 T C -0.905 174.047 174.700 0.421 0.000 0.991 313 T CA -0.485 61.783 62.100 0.281 0.000 0.979 313 T CB 1.574 70.583 68.868 0.236 0.000 0.943 313 T HN 0.436 nan 8.240 nan 0.000 0.444 314 D N 1.935 122.551 120.400 0.359 0.000 2.308 314 D HA 0.294 4.936 4.640 0.004 0.000 0.242 314 D C 0.677 177.114 176.300 0.229 0.000 1.059 314 D CA -0.435 53.711 54.000 0.242 0.000 0.830 314 D CB 1.778 42.718 40.800 0.232 0.000 1.161 314 D HN 0.629 nan 8.370 nan 0.000 0.494 315 T N 0.946 115.537 114.554 0.062 0.000 2.955 315 T HA 0.056 4.409 4.350 0.004 0.000 0.251 315 T C 2.070 176.593 174.700 -0.296 0.000 1.002 315 T CA -0.267 61.735 62.100 -0.164 0.000 0.970 315 T CB 0.063 68.802 68.868 -0.215 0.000 1.091 315 T HN 0.338 nan 8.240 nan 0.000 0.495 316 L N 2.452 123.575 121.223 -0.167 0.000 2.081 316 L HA -0.196 4.147 4.340 0.004 0.000 0.212 316 L C 3.033 179.667 176.870 -0.393 0.000 1.080 316 L CA 2.149 56.878 54.840 -0.185 0.000 0.754 316 L CB -0.522 41.519 42.059 -0.029 0.000 0.893 316 L HN 0.574 nan 8.230 nan 0.000 0.433 317 H N -0.600 118.042 119.070 -0.714 0.000 2.518 317 H HA -0.196 4.362 4.556 0.004 0.000 0.292 317 H C 1.993 176.981 175.328 -0.566 0.000 1.068 317 H CA 1.135 56.469 56.048 -1.189 0.000 1.275 317 H CB -0.741 28.384 29.762 -1.061 0.000 1.375 317 H HN 0.423 nan 8.280 nan 0.000 0.563 318 L N 0.477 121.113 121.223 -0.979 0.000 2.201 318 L HA -0.100 4.242 4.340 0.004 0.000 0.212 318 L C 2.060 178.715 176.870 -0.357 0.000 1.105 318 L CA 1.279 55.724 54.840 -0.659 0.000 0.775 318 L CB -0.218 41.483 42.059 -0.596 0.000 0.913 318 L HN 0.176 nan 8.230 nan 0.000 0.440 319 K N -0.526 119.692 120.400 -0.302 0.000 2.437 319 K HA 0.061 4.383 4.320 0.004 0.000 0.198 319 K C 0.659 177.192 176.600 -0.112 0.000 1.024 319 K CA -0.171 56.014 56.287 -0.169 0.000 1.148 319 K CB 0.342 32.765 32.500 -0.128 0.000 0.860 319 K HN 0.002 nan 8.250 nan 0.000 0.515 320 S N 0.499 116.109 115.700 -0.150 0.000 2.474 320 S HA 0.046 4.519 4.470 0.004 0.000 0.276 320 S C 0.956 175.536 174.600 -0.033 0.000 1.227 320 S CA -0.254 57.916 58.200 -0.050 0.000 1.050 320 S CB 1.097 64.258 63.200 -0.065 0.000 0.939 320 S HN 0.263 nan 8.310 nan 0.000 0.490 321 T N 5.100 119.654 114.554 -0.001 0.000 3.071 321 T HA 0.297 4.650 4.350 0.004 0.000 0.239 321 T C 0.675 175.382 174.700 0.011 0.000 0.997 321 T CA 0.005 62.104 62.100 -0.002 0.000 1.134 321 T CB -0.399 68.469 68.868 0.000 0.000 0.928 321 T HN 0.610 nan 8.240 nan 0.000 0.453 322 L N 2.529 123.765 121.223 0.021 0.000 2.483 322 L HA 0.274 4.616 4.340 0.004 0.000 0.275 322 L C 0.682 177.571 176.870 0.031 0.000 1.220 322 L CA -0.158 54.695 54.840 0.023 0.000 0.833 322 L CB 0.178 42.249 42.059 0.019 0.000 1.102 322 L HN 0.374 nan 8.230 nan 0.000 0.490 323 E N -0.112 120.105 120.200 0.028 0.000 2.369 323 E HA 0.089 4.441 4.350 0.004 0.000 0.255 323 E C 0.522 177.146 176.600 0.040 0.000 1.172 323 E CA 0.289 56.709 56.400 0.033 0.000 0.932 323 E CB 0.924 30.640 29.700 0.028 0.000 1.040 323 E HN 0.754 nan 8.360 nan 0.000 0.454 324 T N -2.719 111.862 114.554 0.045 0.000 2.969 324 T HA 0.304 4.657 4.350 0.004 0.000 0.250 324 T C 1.290 176.017 174.700 0.045 0.000 1.021 324 T CA 0.370 62.499 62.100 0.049 0.000 1.003 324 T CB 0.556 69.461 68.868 0.062 0.000 1.040 324 T HN 0.735 nan 8.240 nan 0.000 0.492 325 G N 0.610 109.435 108.800 0.041 0.000 2.259 325 G HA2 -0.218 3.745 3.960 0.004 0.000 0.217 325 G HA3 -0.218 3.745 3.960 0.004 0.000 0.217 325 G C 0.282 175.206 174.900 0.041 0.000 1.001 325 G CA -0.242 44.883 45.100 0.042 0.000 0.627 325 G HN 0.749 nan 8.290 nan 0.000 0.501 326 C N 1.976 121.300 119.300 0.040 0.000 2.443 326 C HA 0.844 5.306 4.460 0.004 0.000 0.369 326 C C 1.047 176.053 174.990 0.028 0.000 1.241 326 C CA 0.578 59.617 59.018 0.035 0.000 2.413 326 C CB 0.813 28.573 27.740 0.033 0.000 2.451 326 C HN 0.984 nan 8.230 nan 0.000 0.595 327 T N -1.441 113.128 114.554 0.024 0.000 2.864 327 T HA 0.404 4.757 4.350 0.004 0.000 0.289 327 T C 0.170 174.850 174.700 -0.033 0.000 1.082 327 T CA -0.539 61.567 62.100 0.010 0.000 1.009 327 T CB 1.124 70.020 68.868 0.046 0.000 1.234 327 T HN 0.523 nan 8.240 nan 0.000 0.526 328 E N -0.316 119.813 120.200 -0.118 0.000 2.515 328 E HA -0.001 4.352 4.350 0.004 0.000 0.201 328 E C 1.060 177.468 176.600 -0.319 0.000 1.071 328 E CA 0.786 57.048 56.400 -0.231 0.000 0.880 328 E CB -0.178 29.328 29.700 -0.323 0.000 0.828 328 E HN 0.557 nan 8.360 nan 0.000 0.540 329 H N -1.275 117.801 119.070 0.009 0.000 2.827 329 H HA 0.408 4.966 4.556 0.004 0.000 0.269 329 H C 0.010 175.342 175.328 0.007 0.000 1.031 329 H CA 0.044 56.096 56.048 0.008 0.000 1.202 329 H CB 1.218 30.985 29.762 0.008 0.000 1.511 329 H HN 0.089 nan 8.280 nan 0.000 0.517 330 I N 0.444 121.074 120.570 0.100 0.000 2.743 330 I HA 0.193 4.365 4.170 0.004 0.000 0.292 330 I C -1.289 174.853 176.117 0.041 0.000 1.343 330 I CA -0.731 60.609 61.300 0.066 0.000 1.038 330 I CB 2.128 40.169 38.000 0.068 0.000 1.311 330 I HN 0.014 nan 8.210 nan 0.000 0.426 331 C N 7.842 127.160 119.300 0.031 0.000 2.273 331 C HA 0.550 5.012 4.460 0.004 0.000 0.328 331 C C 0.733 175.744 174.990 0.034 0.000 1.275 331 C CA -0.507 58.527 59.018 0.026 0.000 1.704 331 C CB 0.482 28.229 27.740 0.012 0.000 2.326 331 C HN 0.831 nan 8.230 nan 0.000 0.517 332 M N 4.973 124.598 119.600 0.042 0.000 2.655 332 M HA 0.192 4.675 4.480 0.004 0.000 0.311 332 M C 1.763 178.102 176.300 0.064 0.000 1.229 332 M CA 0.036 55.366 55.300 0.051 0.000 0.972 332 M CB 0.050 32.681 32.600 0.051 0.000 1.366 332 M HN 1.008 nan 8.290 nan 0.000 0.500 333 G N 1.135 109.971 108.800 0.061 0.000 2.501 333 G HA2 -0.192 3.771 3.960 0.004 0.000 0.220 333 G HA3 -0.192 3.771 3.960 0.004 0.000 0.220 333 G C 1.341 176.313 174.900 0.120 0.000 1.114 333 G CA 1.363 46.511 45.100 0.081 0.000 0.757 333 G HN 0.585 nan 8.290 nan 0.000 0.559 334 S N -0.450 115.315 115.700 0.109 0.000 2.568 334 S HA 0.391 4.863 4.470 0.004 0.000 0.232 334 S C 0.462 175.145 174.600 0.138 0.000 0.975 334 S CA -0.647 57.636 58.200 0.138 0.000 0.949 334 S CB 0.202 63.465 63.200 0.105 0.000 0.829 334 S HN -0.011 nan 8.310 nan 0.000 0.479 335 I N 2.660 123.302 120.570 0.120 0.000 2.396 335 I HA 0.253 4.425 4.170 0.004 0.000 0.289 335 I C 1.448 177.649 176.117 0.141 0.000 1.056 335 I CA -0.239 61.125 61.300 0.107 0.000 1.365 335 I CB 0.606 38.653 38.000 0.079 0.000 1.407 335 I HN 0.289 nan 8.210 nan 0.000 0.509 336 M N 7.763 127.453 119.600 0.149 0.000 2.073 336 M HA -0.109 4.373 4.480 0.004 0.000 0.258 336 M C 0.500 176.867 176.300 0.113 0.000 1.070 336 M CA 2.102 57.512 55.300 0.184 0.000 1.103 336 M CB 0.040 32.719 32.600 0.131 0.000 1.321 336 M HN 0.534 nan 8.290 nan 0.000 0.405 337 L N -1.346 119.910 121.223 0.055 0.000 2.514 337 L HA 0.590 4.933 4.340 0.004 0.000 0.257 337 L C -2.544 174.361 176.870 0.058 0.000 1.101 337 L CA -1.528 53.346 54.840 0.056 0.000 0.911 337 L CB 0.019 42.038 42.059 -0.065 0.000 1.162 337 L HN 0.012 nan 8.230 nan 0.000 0.477 349 R N 3.169 123.668 120.500 -0.002 0.000 2.543 349 R HA 0.718 5.061 4.340 0.004 0.000 0.268 349 R C -0.153 176.160 176.300 0.020 0.000 1.067 349 R CA -0.382 55.724 56.100 0.010 0.000 1.142 349 R CB 1.691 31.997 30.300 0.011 0.000 1.110 349 R HN 0.775 nan 8.270 nan 0.000 0.549 350 T N 1.370 115.940 114.554 0.028 0.000 2.929 350 T HA 0.163 4.516 4.350 0.004 0.000 0.284 350 T C 1.075 175.803 174.700 0.048 0.000 1.014 350 T CA -0.723 61.397 62.100 0.032 0.000 1.051 350 T CB 1.479 70.363 68.868 0.027 0.000 1.028 350 T HN 0.413 nan 8.240 nan 0.000 0.485 351 K N 0.948 121.377 120.400 0.048 0.000 2.160 351 K HA -0.212 4.111 4.320 0.004 0.000 0.206 351 K C 1.687 178.331 176.600 0.074 0.000 1.047 351 K CA 1.690 58.015 56.287 0.064 0.000 0.930 351 K CB -0.075 32.450 32.500 0.042 0.000 0.720 351 K HN 0.593 nan 8.250 nan 0.000 0.450 352 D N 1.491 121.923 120.400 0.055 0.000 2.088 352 D HA -0.192 4.450 4.640 0.004 0.000 0.191 352 D C 1.775 178.120 176.300 0.074 0.000 0.992 352 D CA 1.497 55.531 54.000 0.056 0.000 0.831 352 D CB -0.008 40.815 40.800 0.037 0.000 0.973 352 D HN 0.185 nan 8.370 nan 0.000 0.447 353 Q N -0.089 119.747 119.800 0.061 0.000 2.373 353 Q HA 0.005 4.348 4.340 0.004 0.000 0.206 353 Q C 1.514 177.556 176.000 0.071 0.000 0.942 353 Q CA 0.122 55.961 55.803 0.059 0.000 0.953 353 Q CB 0.314 29.076 28.738 0.040 0.000 1.022 353 Q HN 0.395 nan 8.270 nan 0.000 0.502 354 L N -0.587 120.696 121.223 0.100 0.000 2.269 354 L HA 0.197 4.539 4.340 0.004 0.000 0.200 354 L C 1.868 178.817 176.870 0.132 0.000 1.069 354 L CA 0.947 55.860 54.840 0.122 0.000 0.804 354 L CB -0.625 41.522 42.059 0.146 0.000 0.987 354 L HN 0.110 nan 8.230 nan 0.000 0.468 355 F N 2.383 122.343 119.950 0.016 0.000 2.171 355 F HA -0.031 4.498 4.527 0.004 0.000 0.300 355 F C -0.640 175.160 175.800 0.001 0.000 1.090 355 F CA 1.518 59.505 58.000 -0.022 0.000 1.293 355 F CB -1.345 37.632 39.000 -0.037 0.000 1.013 355 F HN 0.169 nan 8.300 nan 0.000 0.486 356 P HA -0.191 nan 4.420 nan 0.000 0.217 356 P C 2.064 179.315 177.300 -0.082 0.000 1.150 356 P CA 1.685 64.760 63.100 -0.040 0.000 0.832 356 P CB -0.200 31.529 31.700 0.048 0.000 0.787 357 L N -0.708 120.498 121.223 -0.029 0.000 2.093 357 L HA -0.087 4.256 4.340 0.004 0.000 0.208 357 L C 2.816 179.698 176.870 0.019 0.000 1.085 357 L CA 1.434 56.281 54.840 0.012 0.000 0.755 357 L CB -1.092 40.991 42.059 0.040 0.000 0.904 357 L HN -0.049 nan 8.230 nan 0.000 0.435 358 A N 0.195 122.971 122.820 -0.074 0.000 1.898 358 A HA -0.235 4.087 4.320 0.004 0.000 0.216 358 A C 2.387 179.858 177.584 -0.189 0.000 1.181 358 A CA 1.802 53.776 52.037 -0.105 0.000 0.620 358 A CB -0.390 18.345 19.000 -0.440 0.000 0.819 358 A HN 0.295 nan 8.150 nan 0.000 0.442 359 K N -0.106 119.999 120.400 -0.493 0.000 2.032 359 K HA -0.200 4.123 4.320 0.004 0.000 0.209 359 K C 1.939 178.489 176.600 -0.083 0.000 1.048 359 K CA 1.719 57.765 56.287 -0.403 0.000 0.927 359 K CB -0.219 31.959 32.500 -0.537 0.000 0.712 359 K HN 0.608 nan 8.250 nan 0.000 0.441 360 E N -0.299 119.882 120.200 -0.031 0.000 2.070 360 E HA -0.230 4.123 4.350 0.004 0.000 0.197 360 E C 1.898 178.565 176.600 0.111 0.000 1.004 360 E CA 1.576 58.006 56.400 0.050 0.000 0.805 360 E CB -0.254 29.479 29.700 0.054 0.000 0.744 360 E HN 0.331 nan 8.360 nan 0.000 0.451 361 F N 1.509 121.471 119.950 0.020 0.000 2.075 361 F HA -0.166 4.364 4.527 0.004 0.000 0.297 361 F C 2.012 177.874 175.800 0.103 0.000 1.113 361 F CA 1.320 59.365 58.000 0.074 0.000 1.218 361 F CB -0.358 38.698 39.000 0.092 0.000 0.984 361 F HN -0.101 nan 8.300 nan 0.000 0.472 362 L N 0.083 121.263 121.223 -0.071 0.000 2.079 362 L HA -0.238 4.105 4.340 0.004 0.000 0.210 362 L C 2.168 179.018 176.870 -0.034 0.000 1.081 362 L CA 1.450 56.249 54.840 -0.067 0.000 0.752 362 L CB -0.898 41.248 42.059 0.145 0.000 0.896 362 L HN 0.127 nan 8.230 nan 0.000 0.433 363 D N -0.254 120.174 120.400 0.046 0.000 2.117 363 D HA -0.188 4.455 4.640 0.004 0.000 0.197 363 D C 2.328 178.643 176.300 0.026 0.000 0.987 363 D CA 1.128 55.222 54.000 0.158 0.000 0.829 363 D CB -0.139 40.856 40.800 0.324 0.000 0.961 363 D HN 0.394 nan 8.370 nan 0.000 0.460 364 Q N -0.796 118.956 119.800 -0.080 0.000 2.084 364 Q HA -0.186 4.157 4.340 0.004 0.000 0.202 364 Q C 2.056 177.836 176.000 -0.366 0.000 0.978 364 Q CA 1.071 56.789 55.803 -0.142 0.000 0.844 364 Q CB -0.224 28.484 28.738 -0.050 0.000 0.898 364 Q HN 0.385 nan 8.270 nan 0.000 0.426 365 Y N 0.005 119.839 120.300 -0.775 0.000 2.114 365 Y HA -0.291 4.262 4.550 0.004 0.000 0.284 365 Y C 1.717 177.106 175.900 -0.851 0.000 1.143 365 Y CA 1.569 58.922 58.100 -1.244 0.000 1.135 365 Y CB -0.548 37.109 38.460 -1.339 0.000 0.980 365 Y HN 0.072 nan 8.280 nan 0.000 0.499 366 Y N -0.568 119.262 120.300 -0.783 0.000 2.274 366 Y HA -0.205 4.348 4.550 0.004 0.000 0.290 366 Y C 3.076 178.696 175.900 -0.467 0.000 1.145 366 Y CA 1.774 59.425 58.100 -0.747 0.000 1.203 366 Y CB -0.628 37.290 38.460 -0.904 0.000 0.984 366 Y HN 0.250 nan 8.280 nan 0.000 0.533 367 S N -0.639 114.951 115.700 -0.183 0.000 2.383 367 S HA -0.185 4.288 4.470 0.004 0.000 0.227 367 S C 2.350 176.830 174.600 -0.199 0.000 1.026 367 S CA 1.357 59.500 58.200 -0.096 0.000 0.981 367 S CB -0.619 62.512 63.200 -0.114 0.000 0.818 367 S HN 0.586 nan 8.310 nan 0.000 0.472 368 S N 2.162 117.666 115.700 -0.326 0.000 2.399 368 S HA -0.069 4.404 4.470 0.004 0.000 0.231 368 S C 1.726 176.167 174.600 -0.265 0.000 1.022 368 S CA 1.132 59.186 58.200 -0.243 0.000 0.983 368 S CB -1.007 62.056 63.200 -0.228 0.000 0.803 368 S HN 0.816 nan 8.310 nan 0.000 0.480 369 I N -2.201 118.092 120.570 -0.461 0.000 3.810 369 I HA 0.393 4.566 4.170 0.004 0.000 0.322 369 I C 0.022 176.012 176.117 -0.212 0.000 1.288 369 I CA -0.470 60.610 61.300 -0.366 0.000 1.143 369 I CB -0.628 37.029 38.000 -0.572 0.000 1.012 369 I HN 0.017 nan 8.210 nan 0.000 0.423 370 K N 1.974 122.281 120.400 -0.154 0.000 3.150 370 K HA -0.139 4.184 4.320 0.004 0.000 0.267 370 K C -0.080 176.507 176.600 -0.022 0.000 1.028 370 K CA 0.295 56.545 56.287 -0.063 0.000 0.753 370 K CB -0.878 31.594 32.500 -0.047 0.000 1.288 370 K HN 0.489 nan 8.250 nan 0.000 0.473 371 R N 0.044 120.543 120.500 -0.002 0.000 2.592 371 R HA 0.128 4.470 4.340 0.004 0.000 0.439 371 R C -0.293 176.085 176.300 0.130 0.000 0.995 371 R CA -0.388 55.760 56.100 0.079 0.000 1.141 371 R CB 0.022 30.403 30.300 0.135 0.000 1.495 371 R HN 0.186 nan 8.270 nan 0.000 0.579 372 F N 1.323 121.268 119.950 -0.008 0.000 2.538 372 F HA 0.278 4.808 4.527 0.004 0.000 0.371 372 F C 1.450 177.334 175.800 0.140 0.000 1.087 372 F CA 1.871 59.902 58.000 0.051 0.000 1.250 372 F CB 0.716 39.713 39.000 -0.005 0.000 1.110 372 F HN 0.528 nan 8.300 nan 0.000 0.570 373 G N 3.018 111.617 108.800 -0.336 0.000 2.205 373 G HA2 -0.305 3.658 3.960 0.004 0.000 0.261 373 G HA3 -0.305 3.658 3.960 0.004 0.000 0.261 373 G C 0.402 175.194 174.900 -0.180 0.000 0.980 373 G CA 0.322 45.224 45.100 -0.329 0.000 0.632 373 G HN 1.189 nan 8.290 nan 0.000 0.533 374 S N -0.314 115.332 115.700 -0.090 0.000 2.598 374 S HA 0.407 4.879 4.470 0.004 0.000 0.256 374 S C 1.379 175.901 174.600 -0.130 0.000 1.350 374 S CA 0.788 58.947 58.200 -0.068 0.000 0.984 374 S CB 1.449 64.648 63.200 -0.002 0.000 0.930 374 S HN 0.549 nan 8.310 nan 0.000 0.577 375 K N 0.307 120.653 120.400 -0.089 0.000 2.155 375 K HA -0.014 4.308 4.320 0.004 0.000 0.203 375 K C 2.223 178.758 176.600 -0.108 0.000 1.052 375 K CA 0.998 57.226 56.287 -0.099 0.000 0.948 375 K CB -0.813 31.652 32.500 -0.058 0.000 0.728 375 K HN 0.732 nan 8.250 nan 0.000 0.448 376 A N 0.874 123.654 122.820 -0.067 0.000 1.877 376 A HA -0.227 4.095 4.320 0.004 0.000 0.216 376 A C 2.029 179.465 177.584 -0.247 0.000 1.186 376 A CA 1.890 53.909 52.037 -0.030 0.000 0.620 376 A CB -0.964 18.114 19.000 0.129 0.000 0.822 376 A HN 0.539 nan 8.150 nan 0.000 0.443 377 H N -0.297 118.349 119.070 -0.706 0.000 2.293 377 H HA -0.083 4.475 4.556 0.004 0.000 0.300 377 H C 1.932 176.864 175.328 -0.659 0.000 1.082 377 H CA 2.224 57.482 56.048 -1.317 0.000 1.308 377 H CB -0.292 28.829 29.762 -1.067 0.000 1.375 377 H HN 0.292 nan 8.280 nan 0.000 0.495 378 M N 0.411 119.717 119.600 -0.489 0.000 2.117 378 M HA -0.120 4.362 4.480 0.004 0.000 0.262 378 M C 1.715 177.879 176.300 -0.227 0.000 1.065 378 M CA 1.274 56.329 55.300 -0.409 0.000 1.114 378 M CB -0.730 31.682 32.600 -0.313 0.000 1.361 378 M HN 0.277 nan 8.290 nan 0.000 0.408 379 D N -0.173 120.129 120.400 -0.163 0.000 2.097 379 D HA -0.159 4.484 4.640 0.004 0.000 0.195 379 D C 2.074 178.344 176.300 -0.049 0.000 0.989 379 D CA 1.143 55.093 54.000 -0.084 0.000 0.827 379 D CB -0.326 40.445 40.800 -0.048 0.000 0.966 379 D HN 0.133 nan 8.370 nan 0.000 0.456 380 R N 0.902 121.373 120.500 -0.048 0.000 2.091 380 R HA -0.056 4.287 4.340 0.004 0.000 0.238 380 R C 2.351 178.672 176.300 0.036 0.000 1.136 380 R CA 0.994 57.116 56.100 0.037 0.000 0.959 380 R CB -0.887 29.487 30.300 0.122 0.000 0.856 380 R HN 0.205 nan 8.270 nan 0.000 0.437 381 L N 0.030 121.244 121.223 -0.015 0.000 2.017 381 L HA -0.158 4.185 4.340 0.004 0.000 0.208 381 L C 2.581 179.527 176.870 0.127 0.000 1.073 381 L CA 2.024 56.901 54.840 0.062 0.000 0.745 381 L CB -0.566 41.484 42.059 -0.016 0.000 0.894 381 L HN 0.425 nan 8.230 nan 0.000 0.432 382 E N 0.244 120.451 120.200 0.012 0.000 2.072 382 E HA -0.286 4.066 4.350 0.004 0.000 0.191 382 E C 2.072 178.667 176.600 -0.008 0.000 0.985 382 E CA 1.326 57.711 56.400 -0.025 0.000 0.801 382 E CB 0.045 29.710 29.700 -0.057 0.000 0.750 382 E HN 0.421 nan 8.360 nan 0.000 0.452 383 E N -0.072 120.136 120.200 0.013 0.000 2.058 383 E HA -0.202 4.151 4.350 0.004 0.000 0.194 383 E C 2.107 178.734 176.600 0.046 0.000 0.997 383 E CA 1.665 58.083 56.400 0.029 0.000 0.801 383 E CB 0.087 29.816 29.700 0.048 0.000 0.746 383 E HN 0.176 nan 8.360 nan 0.000 0.450 384 V N 1.457 121.406 119.914 0.058 0.000 2.295 384 V HA -0.265 3.857 4.120 0.004 0.000 0.246 384 V C 2.318 178.455 176.094 0.071 0.000 1.049 384 V CA 2.029 64.338 62.300 0.015 0.000 1.024 384 V CB -0.900 30.827 31.823 -0.160 0.000 0.648 384 V HN 0.377 nan 8.190 nan 0.000 0.447 385 N N 0.586 119.361 118.700 0.126 0.000 2.036 385 N HA -0.224 4.518 4.740 0.004 0.000 0.195 385 N C 1.804 177.239 175.510 -0.125 0.000 1.037 385 N CA 1.914 54.863 53.050 -0.169 0.000 0.855 385 N CB -0.231 37.931 38.487 -0.540 0.000 1.033 385 N HN 0.429 nan 8.380 nan 0.000 0.423 386 K N 0.091 120.444 120.400 -0.078 0.000 2.063 386 K HA -0.173 4.150 4.320 0.004 0.000 0.208 386 K C 2.038 178.634 176.600 -0.007 0.000 1.048 386 K CA 1.370 57.626 56.287 -0.051 0.000 0.928 386 K CB -0.210 32.270 32.500 -0.034 0.000 0.713 386 K HN 0.390 nan 8.250 nan 0.000 0.442 387 E N 0.963 121.181 120.200 0.030 0.000 2.077 387 E HA -0.188 4.165 4.350 0.004 0.000 0.193 387 E C 1.997 178.646 176.600 0.082 0.000 0.989 387 E CA 1.014 57.456 56.400 0.070 0.000 0.800 387 E CB 0.012 29.785 29.700 0.121 0.000 0.746 387 E HN 0.241 nan 8.360 nan 0.000 0.452 388 I N 0.732 121.357 120.570 0.092 0.000 2.179 388 I HA -0.266 3.907 4.170 0.004 0.000 0.242 388 I C 2.640 178.787 176.117 0.050 0.000 1.088 388 I CA 1.425 62.789 61.300 0.107 0.000 1.357 388 I CB -0.328 37.753 38.000 0.135 0.000 1.051 388 I HN 0.225 nan 8.210 nan 0.000 0.409 389 E N 0.337 120.539 120.200 0.003 0.000 2.110 389 E HA -0.241 4.112 4.350 0.004 0.000 0.193 389 E C 2.256 178.854 176.600 -0.003 0.000 0.988 389 E CA 1.460 57.850 56.400 -0.017 0.000 0.804 389 E CB 0.050 29.716 29.700 -0.056 0.000 0.745 389 E HN 0.321 nan 8.360 nan 0.000 0.458 390 S N -0.910 114.793 115.700 0.005 0.000 2.395 390 S HA -0.083 4.390 4.470 0.004 0.000 0.225 390 S C 1.892 176.503 174.600 0.019 0.000 1.027 390 S CA 1.672 59.878 58.200 0.009 0.000 0.965 390 S CB -0.062 63.145 63.200 0.012 0.000 0.812 390 S HN 0.477 nan 8.310 nan 0.000 0.482 391 T N -3.557 111.016 114.554 0.033 0.000 3.043 391 T HA 0.425 4.778 4.350 0.004 0.000 0.272 391 T C 0.703 175.425 174.700 0.036 0.000 0.990 391 T CA 0.743 62.863 62.100 0.032 0.000 0.897 391 T CB 0.157 69.048 68.868 0.039 0.000 1.111 391 T HN 0.242 nan 8.240 nan 0.000 0.529 392 S N -0.564 115.164 115.700 0.046 0.000 2.524 392 S HA -0.167 4.305 4.470 0.004 0.000 0.254 392 S C 0.399 175.047 174.600 0.080 0.000 1.258 392 S CA 1.679 59.910 58.200 0.051 0.000 1.448 392 S CB -1.799 61.419 63.200 0.029 0.000 1.806 392 S HN 0.992 nan 8.310 nan 0.000 0.630 393 T N -0.706 113.907 114.554 0.098 0.000 2.590 393 T HA 0.736 5.088 4.350 0.004 0.000 0.282 393 T C -1.991 172.859 174.700 0.250 0.000 0.989 393 T CA 0.079 62.260 62.100 0.134 0.000 1.091 393 T CB 1.568 70.442 68.868 0.009 0.000 1.460 393 T HN 0.776 nan 8.240 nan 0.000 0.499 394 Y N -0.553 119.755 120.300 0.014 0.000 2.641 394 Y HA 0.728 5.281 4.550 0.004 0.000 0.333 394 Y C -1.541 174.374 175.900 0.025 0.000 1.174 394 Y CA -1.252 56.869 58.100 0.034 0.000 1.057 394 Y CB 0.899 39.400 38.460 0.068 0.000 1.322 394 Y HN 0.362 nan 8.280 nan 0.000 0.457 395 Q N 2.987 122.832 119.800 0.075 0.000 2.256 395 Q HA 0.497 4.839 4.340 0.004 0.000 0.257 395 Q C -0.796 175.251 176.000 0.078 0.000 0.936 395 Q CA -0.748 55.049 55.803 -0.010 0.000 0.903 395 Q CB 2.600 31.361 28.738 0.038 0.000 1.263 395 Q HN 0.825 nan 8.270 nan 0.000 0.440 396 L N 2.114 123.345 121.223 0.014 0.000 2.395 396 L HA 0.282 4.625 4.340 0.004 0.000 0.269 396 L C 0.865 177.771 176.870 0.060 0.000 1.133 396 L CA -0.532 54.360 54.840 0.087 0.000 0.812 396 L CB 0.449 42.534 42.059 0.044 0.000 1.125 396 L HN 0.243 nan 8.230 nan 0.000 0.452 397 K N 1.338 121.770 120.400 0.054 0.000 2.180 397 K HA 0.048 4.371 4.320 0.004 0.000 0.251 397 K C 0.289 176.873 176.600 -0.027 0.000 1.014 397 K CA -0.508 55.788 56.287 0.015 0.000 0.913 397 K CB 0.739 33.238 32.500 -0.001 0.000 1.008 397 K HN 0.467 nan 8.250 nan 0.000 0.490 398 D N 0.857 121.243 120.400 -0.024 0.000 2.123 398 D HA -0.157 4.485 4.640 0.004 0.000 0.196 398 D C 1.816 178.087 176.300 -0.049 0.000 0.992 398 D CA 2.080 56.057 54.000 -0.039 0.000 0.833 398 D CB -0.338 40.447 40.800 -0.025 0.000 0.954 398 D HN 0.737 nan 8.370 nan 0.000 0.455 399 T N -0.842 113.683 114.554 -0.049 0.000 2.720 399 T HA -0.162 4.190 4.350 0.004 0.000 0.268 399 T C 1.760 176.383 174.700 -0.129 0.000 1.037 399 T CA 1.236 63.311 62.100 -0.041 0.000 1.144 399 T CB -0.449 68.418 68.868 -0.002 0.000 0.864 399 T HN 0.245 nan 8.240 nan 0.000 0.444 400 E N 0.853 120.870 120.200 -0.305 0.000 2.150 400 E HA 0.026 4.379 4.350 0.004 0.000 0.193 400 E C 2.092 178.741 176.600 0.081 0.000 0.985 400 E CA 0.746 56.966 56.400 -0.301 0.000 0.814 400 E CB -0.279 29.308 29.700 -0.189 0.000 0.752 400 E HN 0.325 nan 8.360 nan 0.000 0.466 401 L N 1.101 122.309 121.223 -0.025 0.000 2.027 401 L HA -0.135 4.207 4.340 0.004 0.000 0.206 401 L C 2.068 178.901 176.870 -0.063 0.000 1.074 401 L CA 1.521 56.299 54.840 -0.104 0.000 0.745 401 L CB -0.198 41.756 42.059 -0.174 0.000 0.898 401 L HN 0.088 nan 8.230 nan 0.000 0.433 402 I N -1.544 119.017 120.570 -0.015 0.000 2.179 402 I HA -0.351 3.821 4.170 0.004 0.000 0.242 402 I C 2.430 178.629 176.117 0.136 0.000 1.088 402 I CA 1.831 63.143 61.300 0.019 0.000 1.357 402 I CB -0.543 37.468 38.000 0.019 0.000 1.051 402 I HN 0.375 nan 8.210 nan 0.000 0.409 403 Y N 1.737 122.107 120.300 0.116 0.000 2.181 403 Y HA -0.187 4.366 4.550 0.004 0.000 0.288 403 Y C 2.379 178.478 175.900 0.332 0.000 1.146 403 Y CA 1.671 59.931 58.100 0.267 0.000 1.164 403 Y CB -0.778 37.842 38.460 0.266 0.000 0.982 403 Y HN 0.074 nan 8.280 nan 0.000 0.515 404 G N -0.078 108.885 108.800 0.271 0.000 2.418 404 G HA2 -0.251 3.712 3.960 0.004 0.000 0.217 404 G HA3 -0.251 3.712 3.960 0.004 0.000 0.217 404 G C 1.813 176.668 174.900 -0.076 0.000 1.158 404 G CA 1.004 46.170 45.100 0.111 0.000 0.771 404 G HN 0.624 nan 8.290 nan 0.000 0.545 405 A N 0.962 123.732 122.820 -0.083 0.000 1.877 405 A HA -0.024 4.298 4.320 0.004 0.000 0.216 405 A C 2.305 179.913 177.584 0.039 0.000 1.186 405 A CA 2.001 53.983 52.037 -0.091 0.000 0.620 405 A CB -0.402 18.558 19.000 -0.067 0.000 0.822 405 A HN 0.368 nan 8.150 nan 0.000 0.443 406 K N -1.118 119.352 120.400 0.115 0.000 2.103 406 K HA -0.158 4.164 4.320 0.004 0.000 0.207 406 K C 1.946 178.611 176.600 0.108 0.000 1.048 406 K CA 1.496 57.929 56.287 0.243 0.000 0.930 406 K CB -0.345 32.320 32.500 0.276 0.000 0.716 406 K HN 0.648 nan 8.250 nan 0.000 0.444 407 H N -0.307 118.687 119.070 -0.127 0.000 2.462 407 H HA 0.040 4.599 4.556 0.004 0.000 0.292 407 H C 2.063 177.249 175.328 -0.236 0.000 1.049 407 H CA 0.976 56.839 56.048 -0.308 0.000 1.334 407 H CB 0.215 29.692 29.762 -0.476 0.000 1.404 407 H HN 0.243 nan 8.280 nan 0.000 0.544 408 A N 1.126 123.848 122.820 -0.165 0.000 1.933 408 A HA -0.187 4.135 4.320 0.004 0.000 0.218 408 A C 2.186 179.753 177.584 -0.027 0.000 1.175 408 A CA 1.203 53.028 52.037 -0.353 0.000 0.628 408 A CB -0.784 17.602 19.000 -1.022 0.000 0.814 408 A HN 0.509 nan 8.150 nan 0.000 0.444 409 W N 0.909 122.185 121.300 -0.041 0.000 2.407 409 W HA -0.075 4.587 4.660 0.004 0.000 0.305 409 W C 2.289 178.750 176.519 -0.097 0.000 1.196 409 W CA 1.368 58.738 57.345 0.041 0.000 1.311 409 W CB -0.693 28.787 29.460 0.032 0.000 1.135 409 W HN 0.353 nan 8.180 nan 0.000 0.514 410 R N 0.365 120.751 120.500 -0.190 0.000 2.127 410 R HA -0.185 4.158 4.340 0.004 0.000 0.238 410 R C 1.477 177.574 176.300 -0.339 0.000 1.134 410 R CA 1.808 57.538 56.100 -0.615 0.000 0.975 410 R CB -0.474 29.003 30.300 -1.371 0.000 0.865 410 R HN 0.092 nan 8.270 nan 0.000 0.447 411 N N 0.138 118.716 118.700 -0.203 0.000 2.412 411 N HA 0.030 4.772 4.740 0.004 0.000 0.184 411 N C -0.402 175.065 175.510 -0.073 0.000 1.101 411 N CA 0.566 53.534 53.050 -0.137 0.000 0.881 411 N CB 0.579 38.998 38.487 -0.114 0.000 0.969 411 N HN 0.144 nan 8.380 nan 0.000 0.459 412 A N 1.179 124.006 122.820 0.012 0.000 2.541 412 A HA 0.151 4.474 4.320 0.004 0.000 0.293 412 A C 1.409 178.984 177.584 -0.015 0.000 1.307 412 A CA -0.166 51.884 52.037 0.022 0.000 0.978 412 A CB -0.231 18.838 19.000 0.115 0.000 1.111 412 A HN 0.277 nan 8.150 nan 0.000 0.535 413 S N 2.651 118.302 115.700 -0.082 0.000 2.469 413 S HA -0.148 4.325 4.470 0.004 0.000 0.238 413 S C 1.412 175.970 174.600 -0.071 0.000 0.998 413 S CA 1.102 59.256 58.200 -0.077 0.000 0.957 413 S CB -0.192 62.929 63.200 -0.131 0.000 0.764 413 S HN 0.761 nan 8.310 nan 0.000 0.514 414 R N -0.446 119.977 120.500 -0.128 0.000 2.334 414 R HA 0.275 4.617 4.340 0.004 0.000 0.216 414 R C 0.098 176.416 176.300 0.030 0.000 0.905 414 R CA -0.016 56.022 56.100 -0.102 0.000 1.064 414 R CB -0.014 29.985 30.300 -0.501 0.000 1.046 414 R HN 0.428 nan 8.270 nan 0.000 0.508 415 C N 0.701 120.005 119.300 0.007 0.000 2.265 415 C HA 0.230 4.693 4.460 0.004 0.000 0.332 415 C C 1.866 176.832 174.990 -0.039 0.000 1.248 415 C CA -0.640 58.408 59.018 0.050 0.000 1.727 415 C CB 0.533 28.363 27.740 0.151 0.000 2.348 415 C HN 0.269 nan 8.230 nan 0.000 0.519 416 V N 6.000 125.840 119.914 -0.123 0.000 3.306 416 V HA 0.194 4.316 4.120 0.004 0.000 0.264 416 V C 1.822 177.955 176.094 0.066 0.000 1.149 416 V CA 2.102 64.231 62.300 -0.286 0.000 1.143 416 V CB -0.103 31.562 31.823 -0.262 0.000 0.767 416 V HN 1.077 nan 8.190 nan 0.000 0.476 417 G N -0.750 108.115 108.800 0.108 0.000 3.233 417 G HA2 0.023 3.985 3.960 0.004 0.000 0.227 417 G HA3 0.023 3.985 3.960 0.004 0.000 0.227 417 G C 1.280 176.242 174.900 0.102 0.000 1.175 417 G CA -0.310 44.863 45.100 0.122 0.000 0.781 417 G HN 0.424 nan 8.290 nan 0.000 0.542 418 R N -0.182 120.342 120.500 0.041 0.000 2.293 418 R HA 0.067 4.410 4.340 0.004 0.000 0.219 418 R C 2.042 177.845 176.300 -0.829 0.000 1.091 418 R CA 0.271 56.133 56.100 -0.397 0.000 1.004 418 R CB -0.204 29.973 30.300 -0.206 0.000 0.865 418 R HN 0.457 nan 8.270 nan 0.000 0.469 419 I N 0.973 121.160 120.570 -0.640 0.000 2.567 419 I HA -0.263 3.909 4.170 0.004 0.000 0.257 419 I C 1.285 177.213 176.117 -0.316 0.000 1.184 419 I CA 1.325 62.339 61.300 -0.478 0.000 1.451 419 I CB 0.148 38.099 38.000 -0.083 0.000 1.089 419 I HN 0.208 nan 8.210 nan 0.000 0.441 420 Q N 0.494 120.074 119.800 -0.366 0.000 2.403 420 Q HA -0.107 4.236 4.340 0.004 0.000 0.203 420 Q C 1.629 177.104 176.000 -0.876 0.000 0.932 420 Q CA 0.439 56.016 55.803 -0.375 0.000 0.945 420 Q CB -0.239 28.453 28.738 -0.077 0.000 1.045 420 Q HN 0.787 nan 8.270 nan 0.000 0.511 421 W N 1.555 122.000 121.300 -1.425 0.000 2.305 421 W HA -0.271 4.392 4.660 0.004 0.000 0.308 421 W C 1.460 177.581 176.519 -0.663 0.000 1.226 421 W CA 1.700 58.065 57.345 -1.633 0.000 1.253 421 W CB -1.327 27.398 29.460 -1.225 0.000 1.146 421 W HN 0.185 nan 8.180 nan 0.000 0.507 422 S N 1.300 115.986 115.700 -1.690 0.000 2.474 422 S HA -0.089 4.383 4.470 0.004 0.000 0.235 422 S C 0.647 174.904 174.600 -0.572 0.000 0.997 422 S CA 0.763 58.117 58.200 -1.410 0.000 0.949 422 S CB -0.420 61.907 63.200 -1.456 0.000 0.766 422 S HN 0.122 nan 8.310 nan 0.000 0.517 423 K N 1.686 121.858 120.400 -0.379 0.000 2.291 423 K HA 0.577 4.900 4.320 0.004 0.000 0.242 423 K C -1.151 175.503 176.600 0.089 0.000 1.098 423 K CA -0.212 56.009 56.287 -0.109 0.000 1.036 423 K CB 0.955 33.433 32.500 -0.035 0.000 1.655 423 K HN 0.297 nan 8.250 nan 0.000 0.432 424 L N 1.386 122.658 121.223 0.082 0.000 2.409 424 L HA 0.417 4.759 4.340 0.004 0.000 0.272 424 L C -1.347 175.513 176.870 -0.017 0.000 0.980 424 L CA -0.655 54.283 54.840 0.163 0.000 0.826 424 L CB 2.070 44.305 42.059 0.293 0.000 1.268 424 L HN 0.359 nan 8.230 nan 0.000 0.407 425 Q N 3.482 123.224 119.800 -0.096 0.000 2.322 425 Q HA 0.544 4.886 4.340 0.004 0.000 0.256 425 Q C -1.638 174.019 176.000 -0.571 0.000 0.960 425 Q CA -0.204 55.377 55.803 -0.370 0.000 0.934 425 Q CB 1.252 29.711 28.738 -0.465 0.000 1.200 425 Q HN 0.545 nan 8.270 nan 0.000 0.435 426 V N 6.076 125.674 119.914 -0.527 0.000 2.370 426 V HA 0.413 4.535 4.120 0.004 0.000 0.279 426 V C -0.673 175.083 176.094 -0.564 0.000 1.029 426 V CA -0.499 61.540 62.300 -0.435 0.000 0.870 426 V CB 0.381 32.069 31.823 -0.226 0.000 0.984 426 V HN 0.648 nan 8.190 nan 0.000 0.451 427 F N 2.688 122.510 119.950 -0.213 0.000 2.385 427 F HA 0.369 4.898 4.527 0.004 0.000 0.360 427 F C 0.472 176.110 175.800 -0.269 0.000 1.122 427 F CA -1.116 56.756 58.000 -0.214 0.000 1.090 427 F CB 1.108 39.990 39.000 -0.197 0.000 1.150 427 F HN 0.424 nan 8.300 nan 0.000 0.472 428 D N 3.290 123.658 120.400 -0.052 0.000 2.374 428 D HA 0.337 4.980 4.640 0.004 0.000 0.240 428 D C 0.181 176.312 176.300 -0.282 0.000 1.229 428 D CA 0.123 54.021 54.000 -0.170 0.000 0.895 428 D CB 1.088 41.830 40.800 -0.097 0.000 1.046 428 D HN 0.614 nan 8.370 nan 0.000 0.498 429 A N 4.592 127.066 122.820 -0.577 0.000 2.610 429 A HA 0.157 4.479 4.320 0.004 0.000 0.286 429 A C 1.597 178.899 177.584 -0.470 0.000 1.306 429 A CA -0.391 51.053 52.037 -0.989 0.000 0.942 429 A CB -0.004 17.913 19.000 -1.805 0.000 1.112 429 A HN 0.534 nan 8.150 nan 0.000 0.527 430 R N 0.508 120.852 120.500 -0.260 0.000 2.316 430 R HA -0.072 4.270 4.340 0.004 0.000 0.202 430 R C 0.652 176.906 176.300 -0.077 0.000 1.029 430 R CA 1.168 57.181 56.100 -0.145 0.000 1.018 430 R CB 0.057 30.316 30.300 -0.068 0.000 0.888 430 R HN 0.663 nan 8.270 nan 0.000 0.471 431 D N -0.796 119.595 120.400 -0.015 0.000 2.339 431 D HA -0.055 4.587 4.640 0.004 0.000 0.217 431 D C 0.318 176.702 176.300 0.139 0.000 1.050 431 D CA -0.273 53.769 54.000 0.070 0.000 0.856 431 D CB -0.484 40.380 40.800 0.107 0.000 0.922 431 D HN -0.018 nan 8.370 nan 0.000 0.518 432 C N 1.536 120.921 119.300 0.142 0.000 2.653 432 C HA 0.408 4.870 4.460 0.004 0.000 0.421 432 C C 1.865 177.041 174.990 0.311 0.000 1.334 432 C CA 0.843 60.035 59.018 0.290 0.000 1.885 432 C CB -0.143 27.822 27.740 0.377 0.000 2.645 432 C HN 0.570 nan 8.230 nan 0.000 0.601 433 T N 0.430 115.202 114.554 0.363 0.000 2.969 433 T HA 0.258 4.611 4.350 0.004 0.000 0.258 433 T C 0.351 175.229 174.700 0.296 0.000 0.962 433 T CA 0.605 62.937 62.100 0.387 0.000 0.903 433 T CB -0.092 68.919 68.868 0.239 0.000 1.177 433 T HN 0.876 nan 8.240 nan 0.000 0.511 434 T N -1.798 112.909 114.554 0.255 0.000 2.887 434 T HA 0.807 5.159 4.350 0.004 0.000 0.292 434 T C 1.440 176.221 174.700 0.135 0.000 1.087 434 T CA -0.201 61.995 62.100 0.161 0.000 1.009 434 T CB 1.483 70.460 68.868 0.182 0.000 1.203 434 T HN 0.086 nan 8.240 nan 0.000 0.518 435 A N 0.237 123.117 122.820 0.100 0.000 1.902 435 A HA -0.064 4.259 4.320 0.004 0.000 0.217 435 A C 1.998 179.509 177.584 -0.121 0.000 1.181 435 A CA 1.998 54.063 52.037 0.046 0.000 0.623 435 A CB -1.543 17.579 19.000 0.203 0.000 0.818 435 A HN 1.009 nan 8.150 nan 0.000 0.443 436 H N -0.744 118.356 119.070 0.049 0.000 2.387 436 H HA -0.022 4.537 4.556 0.004 0.000 0.299 436 H C 2.369 177.673 175.328 -0.039 0.000 1.090 436 H CA 1.586 57.593 56.048 -0.068 0.000 1.332 436 H CB -0.335 29.517 29.762 0.149 0.000 1.386 436 H HN 0.489 nan 8.280 nan 0.000 0.516 437 G N -0.008 108.902 108.800 0.183 0.000 2.418 437 G HA2 -0.263 3.699 3.960 0.004 0.000 0.217 437 G HA3 -0.263 3.699 3.960 0.004 0.000 0.217 437 G C 1.620 176.677 174.900 0.262 0.000 1.158 437 G CA 1.006 46.230 45.100 0.207 0.000 0.771 437 G HN 0.292 nan 8.290 nan 0.000 0.545 438 M N -0.536 119.144 119.600 0.133 0.000 2.117 438 M HA 0.053 4.536 4.480 0.004 0.000 0.262 438 M C 2.302 178.646 176.300 0.072 0.000 1.065 438 M CA 1.236 56.556 55.300 0.033 0.000 1.114 438 M CB -0.420 31.945 32.600 -0.392 0.000 1.361 438 M HN 0.301 nan 8.290 nan 0.000 0.408 439 F N 1.359 121.090 119.950 -0.365 0.000 2.095 439 F HA -0.324 4.206 4.527 0.004 0.000 0.298 439 F C 2.134 177.831 175.800 -0.171 0.000 1.104 439 F CA 2.087 59.814 58.000 -0.454 0.000 1.232 439 F CB -0.283 38.062 39.000 -1.091 0.000 0.987 439 F HN 0.167 nan 8.300 nan 0.000 0.475 440 N N -0.466 118.090 118.700 -0.239 0.000 2.069 440 N HA -0.271 4.471 4.740 0.004 0.000 0.191 440 N C 1.809 177.161 175.510 -0.263 0.000 1.031 440 N CA 2.128 54.990 53.050 -0.314 0.000 0.852 440 N CB -0.746 37.631 38.487 -0.184 0.000 1.018 440 N HN 0.498 nan 8.380 nan 0.000 0.423 441 Y N 0.318 120.577 120.300 -0.070 0.000 2.165 441 Y HA -0.097 4.456 4.550 0.004 0.000 0.286 441 Y C 2.153 178.012 175.900 -0.069 0.000 1.155 441 Y CA 1.166 59.245 58.100 -0.035 0.000 1.164 441 Y CB -0.093 38.468 38.460 0.168 0.000 0.978 441 Y HN 0.134 nan 8.280 nan 0.000 0.513 442 I N -1.684 118.968 120.570 0.136 0.000 2.315 442 I HA -0.330 3.843 4.170 0.004 0.000 0.248 442 I C 2.278 178.329 176.117 -0.109 0.000 1.117 442 I CA 0.719 62.038 61.300 0.032 0.000 1.404 442 I CB -0.465 37.554 38.000 0.031 0.000 1.071 442 I HN 0.318 nan 8.210 nan 0.000 0.419 443 C N 0.859 119.973 119.300 -0.310 0.000 2.429 443 C HA -0.134 4.329 4.460 0.004 0.000 0.277 443 C C 2.611 177.499 174.990 -0.170 0.000 1.262 443 C CA 0.872 59.697 59.018 -0.321 0.000 1.733 443 C CB -1.352 26.059 27.740 -0.548 0.000 2.010 443 C HN 0.548 nan 8.230 nan 0.000 0.483 444 N N -0.221 118.364 118.700 -0.192 0.000 2.223 444 N HA -0.133 4.609 4.740 0.004 0.000 0.185 444 N C 1.422 176.837 175.510 -0.159 0.000 1.016 444 N CA 1.292 54.225 53.050 -0.195 0.000 0.863 444 N CB -0.741 37.565 38.487 -0.302 0.000 0.983 444 N HN 0.770 nan 8.380 nan 0.000 0.429 445 H N 0.174 119.105 119.070 -0.232 0.000 2.299 445 H HA 0.027 4.586 4.556 0.004 0.000 0.302 445 H C 1.841 177.203 175.328 0.057 0.000 1.078 445 H CA 1.327 57.310 56.048 -0.108 0.000 1.323 445 H CB 0.138 29.883 29.762 -0.028 0.000 1.381 445 H HN -0.119 nan 8.280 nan 0.000 0.498 446 V N 1.085 121.145 119.914 0.243 0.000 2.332 446 V HA -0.256 3.866 4.120 0.004 0.000 0.248 446 V C 2.477 178.650 176.094 0.131 0.000 1.055 446 V CA 2.246 64.645 62.300 0.165 0.000 1.038 446 V CB -0.516 31.323 31.823 0.027 0.000 0.651 446 V HN 0.410 nan 8.190 nan 0.000 0.450 447 K N -0.988 119.459 120.400 0.079 0.000 2.057 447 K HA -0.224 4.098 4.320 0.004 0.000 0.206 447 K C 2.258 178.908 176.600 0.083 0.000 1.050 447 K CA 1.822 58.142 56.287 0.056 0.000 0.935 447 K CB -0.333 32.178 32.500 0.018 0.000 0.715 447 K HN 0.524 nan 8.250 nan 0.000 0.439 448 Y N 0.749 121.063 120.300 0.023 0.000 2.114 448 Y HA -0.216 4.337 4.550 0.004 0.000 0.284 448 Y C 1.989 177.955 175.900 0.110 0.000 1.143 448 Y CA 1.851 59.992 58.100 0.068 0.000 1.135 448 Y CB -0.499 38.021 38.460 0.101 0.000 0.980 448 Y HN 0.140 nan 8.280 nan 0.000 0.499 449 A N -0.730 122.216 122.820 0.210 0.000 1.933 449 A HA -0.168 4.154 4.320 0.004 0.000 0.218 449 A C 2.204 179.830 177.584 0.071 0.000 1.175 449 A CA 2.243 54.377 52.037 0.161 0.000 0.628 449 A CB -1.316 17.886 19.000 0.335 0.000 0.814 449 A HN 0.534 nan 8.150 nan 0.000 0.444 450 T N -0.400 114.201 114.554 0.078 0.000 2.777 450 T HA -0.116 4.236 4.350 0.004 0.000 0.266 450 T C 1.026 175.723 174.700 -0.005 0.000 1.040 450 T CA 0.996 63.131 62.100 0.059 0.000 1.141 450 T CB -0.540 68.365 68.868 0.061 0.000 0.868 450 T HN 0.743 nan 8.240 nan 0.000 0.444 451 N N 1.109 119.775 118.700 -0.057 0.000 2.707 451 N HA -0.261 4.482 4.740 0.004 0.000 0.253 451 N C -0.670 174.808 175.510 -0.053 0.000 0.998 451 N CA 0.385 53.378 53.050 -0.094 0.000 0.751 451 N CB -0.703 37.687 38.487 -0.163 0.000 0.920 451 N HN 0.470 nan 8.380 nan 0.000 0.539 452 K N -2.078 118.304 120.400 -0.029 0.000 3.016 452 K HA -0.277 4.045 4.320 0.004 0.000 0.262 452 K C 1.009 177.591 176.600 -0.031 0.000 1.043 452 K CA 0.926 57.198 56.287 -0.025 0.000 0.761 452 K CB -1.729 30.754 32.500 -0.029 0.000 1.230 452 K HN 0.866 nan 8.250 nan 0.000 0.485 453 G N 0.503 109.290 108.800 -0.021 0.000 2.278 453 G HA2 -0.313 3.649 3.960 0.004 0.000 0.210 453 G HA3 -0.313 3.649 3.960 0.004 0.000 0.210 453 G C -0.110 174.770 174.900 -0.033 0.000 1.000 453 G CA 0.093 45.178 45.100 -0.025 0.000 0.635 453 G HN 0.469 nan 8.290 nan 0.000 0.495 454 N N 1.301 119.970 118.700 -0.052 0.000 3.034 454 N HA 0.436 5.178 4.740 0.004 0.000 0.265 454 N C 0.191 175.661 175.510 -0.066 0.000 1.166 454 N CA -0.707 52.293 53.050 -0.083 0.000 1.081 454 N CB -0.105 38.331 38.487 -0.086 0.000 1.378 454 N HN 0.136 nan 8.380 nan 0.000 0.520 455 L N 2.347 123.557 121.223 -0.022 0.000 2.559 455 L HA 0.016 4.359 4.340 0.004 0.000 0.282 455 L C 0.673 177.641 176.870 0.163 0.000 1.232 455 L CA 1.088 55.990 54.840 0.103 0.000 0.885 455 L CB 0.169 42.389 42.059 0.268 0.000 1.131 455 L HN 0.391 nan 8.230 nan 0.000 0.498 456 R N 1.594 122.200 120.500 0.177 0.000 2.513 456 R HA 0.432 4.774 4.340 0.004 0.000 0.301 456 R C -0.542 175.928 176.300 0.283 0.000 0.968 456 R CA -0.683 55.545 56.100 0.213 0.000 0.872 456 R CB 1.649 31.930 30.300 -0.032 0.000 1.177 456 R HN 0.568 nan 8.270 nan 0.000 0.444 457 S N 1.539 117.422 115.700 0.306 0.000 2.549 457 S HA 0.413 4.885 4.470 0.004 0.000 0.286 457 S C -0.209 174.467 174.600 0.126 0.000 1.314 457 S CA -0.112 58.174 58.200 0.144 0.000 1.062 457 S CB 1.078 64.342 63.200 0.107 0.000 0.865 457 S HN 0.700 nan 8.310 nan 0.000 0.498 458 A N 2.726 125.579 122.820 0.055 0.000 2.612 458 A HA 0.832 5.155 4.320 0.004 0.000 0.293 458 A C -1.287 176.315 177.584 0.030 0.000 1.075 458 A CA -0.676 51.327 52.037 -0.058 0.000 0.680 458 A CB 1.206 20.120 19.000 -0.143 0.000 1.279 458 A HN 0.804 nan 8.150 nan 0.000 0.411 459 I N 0.344 120.914 120.570 -0.001 0.000 2.692 459 I HA 0.629 4.801 4.170 0.004 0.000 0.293 459 I C -1.205 174.998 176.117 0.144 0.000 1.200 459 I CA -0.063 61.354 61.300 0.196 0.000 1.036 459 I CB 2.383 40.462 38.000 0.132 0.000 1.258 459 I HN 0.594 nan 8.210 nan 0.000 0.421 460 T N 7.934 122.612 114.554 0.206 0.000 2.786 460 T HA 0.575 4.928 4.350 0.004 0.000 0.283 460 T C -0.390 174.110 174.700 -0.332 0.000 0.992 460 T CA -0.234 61.841 62.100 -0.042 0.000 0.954 460 T CB 0.909 69.772 68.868 -0.008 0.000 0.934 460 T HN 0.305 nan 8.240 nan 0.000 0.440 461 I N 4.178 124.470 120.570 -0.464 0.000 2.354 461 I HA 0.405 4.578 4.170 0.004 0.000 0.286 461 I C -0.452 175.342 176.117 -0.538 0.000 1.007 461 I CA -0.683 60.356 61.300 -0.435 0.000 1.167 461 I CB 0.677 38.412 38.000 -0.442 0.000 1.320 461 I HN 0.457 nan 8.210 nan 0.000 0.458 462 F N 6.587 126.468 119.950 -0.115 0.000 2.362 462 F HA 0.425 4.955 4.527 0.004 0.000 0.311 462 F C -1.856 173.813 175.800 -0.218 0.000 1.161 462 F CA -2.329 55.521 58.000 -0.249 0.000 1.085 462 F CB -0.230 38.655 39.000 -0.193 0.000 1.311 462 F HN 0.224 nan 8.300 nan 0.000 0.524 463 P HA -0.024 nan 4.420 nan 0.000 0.264 463 P C -0.916 176.307 177.300 -0.129 0.000 1.183 463 P CA -0.043 62.868 63.100 -0.315 0.000 0.763 463 P CB 0.201 31.502 31.700 -0.666 0.000 0.807 464 Q N 3.178 122.864 119.800 -0.190 0.000 2.535 464 Q HA 0.131 4.474 4.340 0.004 0.000 0.228 464 Q C 0.174 176.044 176.000 -0.217 0.000 1.062 464 Q CA -0.576 54.925 55.803 -0.503 0.000 0.967 464 Q CB 0.674 28.816 28.738 -0.994 0.000 1.273 464 Q HN 0.333 nan 8.270 nan 0.000 0.554 465 R N 0.293 120.662 120.500 -0.218 0.000 2.590 465 R HA 0.046 4.389 4.340 0.004 0.000 0.274 465 R C 0.220 176.470 176.300 -0.084 0.000 1.061 465 R CA 0.866 56.922 56.100 -0.074 0.000 1.081 465 R CB 0.618 30.875 30.300 -0.072 0.000 0.984 465 R HN 0.953 nan 8.270 nan 0.000 0.448 466 T N -0.632 113.916 114.554 -0.010 0.000 3.571 466 T HA 0.008 4.360 4.350 0.004 0.000 0.217 466 T C 0.877 175.575 174.700 -0.004 0.000 0.925 466 T CA 0.303 62.386 62.100 -0.028 0.000 1.376 466 T CB -0.204 68.639 68.868 -0.041 0.000 1.375 466 T HN 0.727 nan 8.240 nan 0.000 0.404 467 D N 0.730 121.153 120.400 0.039 0.000 2.398 467 D HA 0.307 4.950 4.640 0.004 0.000 0.210 467 D C 1.581 177.926 176.300 0.075 0.000 1.094 467 D CA 0.561 54.595 54.000 0.056 0.000 0.839 467 D CB -0.202 40.640 40.800 0.070 0.000 0.963 467 D HN 0.893 nan 8.370 nan 0.000 0.506 468 G N 1.042 109.890 108.800 0.080 0.000 2.199 468 G HA2 -0.349 3.614 3.960 0.004 0.000 0.254 468 G HA3 -0.349 3.614 3.960 0.004 0.000 0.254 468 G C 0.975 175.912 174.900 0.062 0.000 0.982 468 G CA 0.432 45.566 45.100 0.056 0.000 0.632 468 G HN 0.458 nan 8.290 nan 0.000 0.529 469 K N -0.552 119.921 120.400 0.122 0.000 2.358 469 K HA 0.293 4.616 4.320 0.004 0.000 0.200 469 K C 0.598 177.094 176.600 -0.173 0.000 1.030 469 K CA 0.223 56.514 56.287 0.008 0.000 1.097 469 K CB 0.404 32.909 32.500 0.007 0.000 0.862 469 K HN 0.490 nan 8.250 nan 0.000 0.534 470 H N 0.123 119.207 119.070 0.024 0.000 2.575 470 H HA 0.176 4.735 4.556 0.004 0.000 0.256 470 H C -0.956 174.397 175.328 0.042 0.000 1.162 470 H CA -0.870 55.190 56.048 0.020 0.000 0.969 470 H CB 0.179 29.970 29.762 0.048 0.000 1.796 470 H HN 0.000 nan 8.280 nan 0.000 0.607 471 D N 0.378 120.849 120.400 0.118 0.000 2.449 471 D HA -0.010 4.632 4.640 0.004 0.000 0.236 471 D C -0.087 176.275 176.300 0.103 0.000 1.149 471 D CA 0.638 54.727 54.000 0.150 0.000 0.878 471 D CB 0.541 41.393 40.800 0.086 0.000 1.198 471 D HN 0.094 nan 8.370 nan 0.000 0.446 472 F N 1.745 121.727 119.950 0.053 0.000 2.420 472 F HA 0.435 4.964 4.527 0.004 0.000 0.342 472 F C 0.801 176.630 175.800 0.047 0.000 1.113 472 F CA -0.411 57.606 58.000 0.029 0.000 1.059 472 F CB 1.022 40.046 39.000 0.040 0.000 1.128 472 F HN -0.139 nan 8.300 nan 0.000 0.475 473 R N 1.898 122.501 120.500 0.172 0.000 2.651 473 R HA 0.541 4.884 4.340 0.004 0.000 0.278 473 R C -1.751 174.693 176.300 0.240 0.000 1.010 473 R CA -0.953 55.256 56.100 0.183 0.000 0.896 473 R CB 2.102 32.478 30.300 0.126 0.000 1.211 473 R HN 0.361 nan 8.270 nan 0.000 0.456 474 V N 2.951 122.987 119.914 0.204 0.000 2.328 474 V HA 0.165 4.287 4.120 0.004 0.000 0.278 474 V C 0.261 176.526 176.094 0.285 0.000 1.021 474 V CA -0.447 61.975 62.300 0.204 0.000 0.838 474 V CB 1.186 33.073 31.823 0.106 0.000 0.999 474 V HN 0.733 nan 8.190 nan 0.000 0.447 475 W N 2.384 123.725 121.300 0.069 0.000 2.519 475 W HA 0.030 4.693 4.660 0.004 0.000 0.266 475 W C 0.993 177.526 176.519 0.023 0.000 1.253 475 W CA -0.382 57.080 57.345 0.195 0.000 1.274 475 W CB -0.685 29.029 29.460 0.424 0.000 1.114 475 W HN 0.512 nan 8.180 nan 0.000 0.596 476 N N -0.103 118.585 118.700 -0.020 0.000 2.479 476 N HA 0.019 4.761 4.740 0.004 0.000 0.257 476 N C 1.355 176.660 175.510 -0.342 0.000 1.232 476 N CA 0.816 53.511 53.050 -0.593 0.000 0.920 476 N CB 0.830 39.105 38.487 -0.354 0.000 1.105 476 N HN -0.104 nan 8.380 nan 0.000 0.444 477 S N 0.781 116.251 115.700 -0.382 0.000 2.436 477 S HA -0.004 4.469 4.470 0.004 0.000 0.228 477 S C 0.294 174.775 174.600 -0.199 0.000 1.014 477 S CA 0.579 58.664 58.200 -0.192 0.000 0.950 477 S CB 0.094 63.233 63.200 -0.102 0.000 0.784 477 S HN 0.650 nan 8.310 nan 0.000 0.504 478 Q N -0.515 119.142 119.800 -0.239 0.000 2.345 478 Q HA 0.497 4.839 4.340 0.004 0.000 0.275 478 Q C 0.181 176.017 176.000 -0.274 0.000 1.063 478 Q CA -0.480 55.179 55.803 -0.241 0.000 0.819 478 Q CB 2.104 30.743 28.738 -0.165 0.000 1.356 478 Q HN 0.124 nan 8.270 nan 0.000 0.418 479 L N 1.078 122.138 121.223 -0.271 0.000 2.079 479 L HA -0.055 4.287 4.340 0.004 0.000 0.210 479 L C 0.550 177.250 176.870 -0.284 0.000 1.081 479 L CA 1.427 56.124 54.840 -0.238 0.000 0.752 479 L CB -0.127 41.787 42.059 -0.240 0.000 0.896 479 L HN 0.508 nan 8.230 nan 0.000 0.433 480 I N -0.283 120.033 120.570 -0.423 0.000 2.418 480 I HA 0.379 4.551 4.170 0.004 0.000 0.287 480 I C -0.350 175.141 176.117 -1.043 0.000 1.008 480 I CA -0.394 60.499 61.300 -0.679 0.000 1.104 480 I CB 1.654 39.190 38.000 -0.772 0.000 1.264 480 I HN 0.073 nan 8.210 nan 0.000 0.438 481 R N 4.249 124.273 120.500 -0.792 0.000 2.692 481 R HA 0.458 4.800 4.340 0.004 0.000 0.269 481 R C -1.716 174.334 176.300 -0.416 0.000 1.030 481 R CA -1.035 54.710 56.100 -0.591 0.000 0.882 481 R CB 2.473 32.648 30.300 -0.209 0.000 1.250 481 R HN 0.398 nan 8.270 nan 0.000 0.465 482 Y N 0.446 120.761 120.300 0.026 0.000 2.310 482 Y HA 0.418 4.970 4.550 0.004 0.000 0.326 482 Y C 0.913 176.855 175.900 0.071 0.000 1.151 482 Y CA -0.605 57.558 58.100 0.104 0.000 1.195 482 Y CB 1.409 40.009 38.460 0.233 0.000 1.210 482 Y HN 0.630 nan 8.280 nan 0.000 0.483 483 A N 1.945 124.891 122.820 0.210 0.000 2.425 483 A HA 0.533 4.856 4.320 0.004 0.000 0.242 483 A C 0.479 177.919 177.584 -0.239 0.000 1.077 483 A CA 0.313 52.312 52.037 -0.062 0.000 0.781 483 A CB -0.205 18.759 19.000 -0.059 0.000 1.020 483 A HN 0.881 nan 8.150 nan 0.000 0.494 484 G N -0.405 108.153 108.800 -0.403 0.000 2.495 484 G HA2 0.597 4.559 3.960 0.004 0.000 0.318 484 G HA3 0.597 4.559 3.960 0.004 0.000 0.318 484 G C -1.410 173.205 174.900 -0.475 0.000 1.257 484 G CA -0.344 44.571 45.100 -0.310 0.000 0.962 484 G HN 0.564 nan 8.290 nan 0.000 0.483 485 Y N 0.559 120.871 120.300 0.021 0.000 2.346 485 Y HA 0.444 4.997 4.550 0.004 0.000 0.332 485 Y C 0.207 176.103 175.900 -0.008 0.000 0.985 485 Y CA -1.163 56.945 58.100 0.014 0.000 1.112 485 Y CB 2.624 41.092 38.460 0.013 0.000 1.170 485 Y HN 0.482 nan 8.280 nan 0.000 0.447 486 K N 3.344 123.821 120.400 0.129 0.000 2.312 486 K HA 0.239 4.562 4.320 0.004 0.000 0.287 486 K C -0.510 176.128 176.600 0.063 0.000 1.062 486 K CA -0.220 56.108 56.287 0.068 0.000 0.934 486 K CB 0.607 33.130 32.500 0.039 0.000 1.027 486 K HN 0.505 nan 8.250 nan 0.000 0.478 487 Q N 5.196 125.020 119.800 0.041 0.000 2.260 487 Q HA 0.187 4.529 4.340 0.004 0.000 0.242 487 Q C -1.684 174.322 176.000 0.009 0.000 0.932 487 Q CA -1.993 53.822 55.803 0.019 0.000 0.891 487 Q CB 0.940 29.683 28.738 0.008 0.000 1.222 487 Q HN 0.538 nan 8.270 nan 0.000 0.453 488 P HA -0.176 nan 4.420 nan 0.000 0.221 488 P C 0.387 177.686 177.300 -0.002 0.000 1.145 488 P CA 1.281 64.380 63.100 -0.002 0.000 0.795 488 P CB 0.238 31.933 31.700 -0.008 0.000 0.775 489 D N -1.279 119.120 120.400 -0.003 0.000 2.349 489 D HA 0.063 4.705 4.640 0.004 0.000 0.224 489 D C 1.519 177.819 176.300 0.001 0.000 1.029 489 D CA 0.664 54.663 54.000 -0.003 0.000 0.879 489 D CB -0.843 39.954 40.800 -0.005 0.000 0.906 489 D HN 0.275 nan 8.370 nan 0.000 0.528 490 G N 0.005 108.807 108.800 0.004 0.000 2.217 490 G HA2 -0.301 3.662 3.960 0.004 0.000 0.246 490 G HA3 -0.301 3.662 3.960 0.004 0.000 0.246 490 G C 0.507 175.411 174.900 0.007 0.000 0.990 490 G CA 0.455 45.559 45.100 0.007 0.000 0.627 490 G HN 0.843 nan 8.290 nan 0.000 0.522 491 S N -0.273 115.431 115.700 0.006 0.000 2.624 491 S HA 0.689 5.161 4.470 0.004 0.000 0.263 491 S C 0.004 174.609 174.600 0.008 0.000 1.287 491 S CA 0.704 58.907 58.200 0.004 0.000 0.990 491 S CB 1.862 65.063 63.200 0.001 0.000 0.950 491 S HN 0.692 nan 8.310 nan 0.000 0.561 492 T N 1.790 116.343 114.554 -0.001 0.000 2.824 492 T HA 0.524 4.877 4.350 0.004 0.000 0.282 492 T C -0.981 173.714 174.700 -0.009 0.000 0.993 492 T CA -0.546 61.554 62.100 0.000 0.000 0.967 492 T CB 1.179 70.031 68.868 -0.027 0.000 0.960 492 T HN 0.606 nan 8.240 nan 0.000 0.441 493 L N 3.393 124.647 121.223 0.050 0.000 2.295 493 L HA 0.791 5.133 4.340 0.004 0.000 0.285 493 L C 0.643 177.558 176.870 0.074 0.000 1.035 493 L CA 1.068 55.947 54.840 0.066 0.000 0.806 493 L CB 0.134 42.265 42.059 0.120 0.000 1.214 493 L HN 0.991 nan 8.230 nan 0.000 0.426 494 G N 3.926 112.680 108.800 -0.077 0.000 2.527 494 G HA2 -0.223 3.740 3.960 0.004 0.000 0.227 494 G HA3 -0.223 3.740 3.960 0.004 0.000 0.227 494 G C -0.748 173.875 174.900 -0.462 0.000 1.291 494 G CA -0.001 45.004 45.100 -0.157 0.000 0.904 494 G HN 0.864 nan 8.290 nan 0.000 0.577 495 D N 1.511 121.778 120.400 -0.221 0.000 2.347 495 D HA 0.507 5.150 4.640 0.004 0.000 0.235 495 D C -0.925 175.319 176.300 -0.093 0.000 1.149 495 D CA -1.834 52.049 54.000 -0.194 0.000 0.850 495 D CB 1.313 42.309 40.800 0.327 0.000 1.061 495 D HN -0.012 nan 8.370 nan 0.000 0.487 496 P HA -0.125 nan 4.420 nan 0.000 0.218 496 P C 0.918 178.227 177.300 0.016 0.000 1.146 496 P CA 1.053 64.126 63.100 -0.046 0.000 0.813 496 P CB 0.273 31.946 31.700 -0.044 0.000 0.778 497 A N -0.520 122.337 122.820 0.063 0.000 2.067 497 A HA -0.138 4.184 4.320 0.004 0.000 0.219 497 A C 1.692 179.335 177.584 0.098 0.000 1.158 497 A CA 1.418 53.514 52.037 0.098 0.000 0.661 497 A CB -0.869 18.221 19.000 0.149 0.000 0.801 497 A HN 0.173 nan 8.150 nan 0.000 0.452 498 N N -0.405 118.346 118.700 0.085 0.000 2.214 498 N HA 0.118 4.861 4.740 0.004 0.000 0.214 498 N C 1.190 176.721 175.510 0.035 0.000 1.132 498 N CA 0.297 53.402 53.050 0.092 0.000 0.856 498 N CB 0.546 39.101 38.487 0.114 0.000 1.020 498 N HN 0.210 nan 8.380 nan 0.000 0.509 499 V N 1.317 121.227 119.914 -0.006 0.000 2.252 499 V HA -0.294 3.828 4.120 0.004 0.000 0.249 499 V C 2.656 178.719 176.094 -0.053 0.000 1.056 499 V CA 1.893 64.167 62.300 -0.043 0.000 1.022 499 V CB -0.456 31.356 31.823 -0.018 0.000 0.641 499 V HN 0.377 nan 8.190 nan 0.000 0.445 500 Q N -0.966 118.808 119.800 -0.043 0.000 2.050 500 Q HA -0.257 4.086 4.340 0.004 0.000 0.202 500 Q C 2.184 178.042 176.000 -0.237 0.000 0.980 500 Q CA 2.304 58.030 55.803 -0.128 0.000 0.840 500 Q CB -0.232 28.436 28.738 -0.118 0.000 0.898 500 Q HN 0.632 nan 8.270 nan 0.000 0.424 501 F N 0.871 120.628 119.950 -0.323 0.000 2.186 501 F HA -0.143 4.387 4.527 0.004 0.000 0.299 501 F C 2.090 177.766 175.800 -0.205 0.000 1.090 501 F CA 1.828 59.620 58.000 -0.346 0.000 1.307 501 F CB -0.496 38.391 39.000 -0.187 0.000 1.019 501 F HN 0.002 nan 8.300 nan 0.000 0.489 502 T N 0.333 114.758 114.554 -0.214 0.000 2.788 502 T HA -0.198 4.154 4.350 0.004 0.000 0.268 502 T C 1.712 176.313 174.700 -0.166 0.000 1.044 502 T CA 1.836 63.797 62.100 -0.232 0.000 1.139 502 T CB -0.313 68.447 68.868 -0.180 0.000 0.867 502 T HN 0.423 nan 8.240 nan 0.000 0.454 503 E N 0.563 120.672 120.200 -0.152 0.000 2.106 503 E HA -0.041 4.312 4.350 0.004 0.000 0.192 503 E C 2.176 178.684 176.600 -0.153 0.000 0.984 503 E CA 0.842 57.182 56.400 -0.100 0.000 0.806 503 E CB -0.256 29.388 29.700 -0.093 0.000 0.750 503 E HN 0.485 nan 8.360 nan 0.000 0.458 504 I N 0.808 121.216 120.570 -0.270 0.000 2.226 504 I HA -0.304 3.869 4.170 0.004 0.000 0.245 504 I C 2.416 178.380 176.117 -0.255 0.000 1.100 504 I CA 0.658 61.812 61.300 -0.244 0.000 1.374 504 I CB -0.301 37.541 38.000 -0.262 0.000 1.057 504 I HN 0.249 nan 8.210 nan 0.000 0.413 505 C N 0.808 119.860 119.300 -0.412 0.000 2.432 505 C HA -0.138 4.324 4.460 0.004 0.000 0.277 505 C C 2.735 177.730 174.990 0.010 0.000 1.249 505 C CA 0.576 59.410 59.018 -0.308 0.000 1.725 505 C CB -0.789 26.641 27.740 -0.515 0.000 2.028 505 C HN 0.423 nan 8.230 nan 0.000 0.477 506 I N 0.526 121.155 120.570 0.098 0.000 2.179 506 I HA -0.294 3.879 4.170 0.004 0.000 0.242 506 I C 2.783 178.908 176.117 0.013 0.000 1.088 506 I CA 1.829 63.205 61.300 0.126 0.000 1.357 506 I CB -0.753 37.310 38.000 0.105 0.000 1.051 506 I HN 0.466 nan 8.210 nan 0.000 0.409 507 Q N 0.608 120.384 119.800 -0.040 0.000 2.135 507 Q HA -0.258 4.085 4.340 0.004 0.000 0.204 507 Q C 1.963 177.912 176.000 -0.084 0.000 0.981 507 Q CA 1.400 57.158 55.803 -0.075 0.000 0.856 507 Q CB 0.071 28.745 28.738 -0.106 0.000 0.902 507 Q HN 0.454 nan 8.270 nan 0.000 0.425 508 Q N -1.237 118.515 119.800 -0.079 0.000 2.482 508 Q HA 0.055 4.398 4.340 0.004 0.000 0.209 508 Q C 1.026 176.990 176.000 -0.060 0.000 0.961 508 Q CA 1.029 56.783 55.803 -0.082 0.000 0.945 508 Q CB 0.905 29.579 28.738 -0.106 0.000 1.012 508 Q HN 0.635 nan 8.270 nan 0.000 0.515 509 G N -0.424 108.362 108.800 -0.025 0.000 2.229 509 G HA2 -0.207 3.756 3.960 0.004 0.000 0.189 509 G HA3 -0.207 3.756 3.960 0.004 0.000 0.189 509 G C -0.461 174.465 174.900 0.045 0.000 1.000 509 G CA -0.278 44.812 45.100 -0.016 0.000 0.663 509 G HN 0.295 nan 8.290 nan 0.000 0.493 510 W N 3.510 124.740 121.300 -0.116 0.000 2.251 510 W HA 0.581 5.244 4.660 0.004 0.000 0.327 510 W C 0.396 176.883 176.519 -0.053 0.000 1.361 510 W CA -0.257 57.034 57.345 -0.091 0.000 1.234 510 W CB 0.508 29.910 29.460 -0.097 0.000 1.212 510 W HN 0.041 nan 8.180 nan 0.000 0.557 511 K N 6.384 126.453 120.400 -0.552 0.000 2.231 511 K HA 0.456 4.778 4.320 0.004 0.000 0.275 511 K C 0.040 175.973 176.600 -1.113 0.000 1.105 511 K CA -0.429 55.502 56.287 -0.592 0.000 0.931 511 K CB 0.367 32.666 32.500 -0.335 0.000 1.296 511 K HN 0.483 nan 8.250 nan 0.000 0.446 512 A N 4.403 126.551 122.820 -1.121 0.000 2.409 512 A HA 0.197 4.520 4.320 0.004 0.000 0.262 512 A C -1.261 175.986 177.584 -0.561 0.000 1.113 512 A CA -1.084 50.225 52.037 -1.213 0.000 0.790 512 A CB 0.054 18.729 19.000 -0.540 0.000 1.046 512 A HN 0.532 nan 8.150 nan 0.000 0.496 513 P HA -0.022 nan 4.420 nan 0.000 0.245 513 P C -0.201 176.986 177.300 -0.189 0.000 1.212 513 P CA -0.113 62.880 63.100 -0.179 0.000 0.774 513 P CB -0.014 31.666 31.700 -0.033 0.000 0.999 514 R N -0.274 120.026 120.500 -0.333 0.000 3.158 514 R HA -0.121 4.222 4.340 0.004 0.000 0.244 514 R C 0.770 176.886 176.300 -0.306 0.000 0.900 514 R CA 0.373 56.020 56.100 -0.755 0.000 0.618 514 R CB -2.288 27.586 30.300 -0.709 0.000 1.061 514 R HN 0.367 nan 8.270 nan 0.000 0.471 515 G N -0.577 108.239 108.800 0.026 0.000 2.887 515 G HA2 0.389 4.351 3.960 0.004 0.000 0.277 515 G HA3 0.389 4.351 3.960 0.004 0.000 0.277 515 G C 0.242 175.240 174.900 0.164 0.000 1.346 515 G CA -0.639 44.517 45.100 0.094 0.000 1.058 515 G HN 0.244 nan 8.290 nan 0.000 0.535 516 R N -1.551 118.990 120.500 0.068 0.000 2.161 516 R HA 0.178 4.521 4.340 0.004 0.000 0.213 516 R C -0.148 175.835 176.300 -0.529 0.000 1.055 516 R CA 0.656 56.656 56.100 -0.167 0.000 0.996 516 R CB -0.047 30.142 30.300 -0.185 0.000 0.901 516 R HN 0.346 nan 8.270 nan 0.000 0.456 517 F N 1.243 121.218 119.950 0.041 0.000 2.593 517 F HA 0.286 4.816 4.527 0.004 0.000 0.336 517 F C -1.147 174.725 175.800 0.121 0.000 1.491 517 F CA -1.128 56.693 58.000 -0.299 0.000 1.114 517 F CB 0.945 39.528 39.000 -0.696 0.000 1.468 517 F HN -0.223 nan 8.300 nan 0.000 0.579 518 D N 1.616 122.298 120.400 0.471 0.000 2.249 518 D HA 0.225 4.867 4.640 0.004 0.000 0.246 518 D C 0.148 176.783 176.300 0.558 0.000 1.114 518 D CA -0.111 54.202 54.000 0.521 0.000 0.854 518 D CB 2.606 43.749 40.800 0.572 0.000 1.132 518 D HN -0.029 nan 8.370 nan 0.000 0.461 519 V N 3.559 123.734 119.914 0.434 0.000 2.485 519 V HA -0.001 4.121 4.120 0.004 0.000 0.287 519 V C 1.012 177.157 176.094 0.085 0.000 1.022 519 V CA -0.268 62.139 62.300 0.178 0.000 1.067 519 V CB 0.198 32.081 31.823 0.100 0.000 0.967 519 V HN 0.351 nan 8.190 nan 0.000 0.479 520 L N 8.468 129.633 121.223 -0.097 0.000 2.467 520 L HA 0.292 4.634 4.340 0.004 0.000 0.270 520 L C -1.679 174.987 176.870 -0.341 0.000 1.205 520 L CA -1.176 53.457 54.840 -0.346 0.000 0.828 520 L CB 0.677 42.631 42.059 -0.175 0.000 1.101 520 L HN 0.492 nan 8.230 nan 0.000 0.479 521 P HA 0.231 nan 4.420 nan 0.000 0.282 521 P C -1.071 176.151 177.300 -0.130 0.000 1.259 521 P CA -0.591 62.293 63.100 -0.361 0.000 0.826 521 P CB 1.058 32.381 31.700 -0.629 0.000 1.064 522 L N 1.534 122.771 121.223 0.022 0.000 2.349 522 L HA 0.327 4.669 4.340 0.004 0.000 0.275 522 L C 0.681 177.629 176.870 0.129 0.000 1.115 522 L CA -0.474 54.443 54.840 0.128 0.000 0.820 522 L CB 0.327 42.514 42.059 0.212 0.000 1.135 522 L HN 0.255 nan 8.230 nan 0.000 0.445 523 L N 5.523 126.855 121.223 0.182 0.000 2.318 523 L HA 0.494 4.836 4.340 0.004 0.000 0.277 523 L C -0.947 175.933 176.870 0.018 0.000 1.008 523 L CA -0.435 54.431 54.840 0.044 0.000 0.846 523 L CB 0.969 43.092 42.059 0.107 0.000 1.220 523 L HN 0.537 nan 8.230 nan 0.000 0.423 524 L N 4.439 125.658 121.223 -0.007 0.000 2.322 524 L HA 0.503 4.845 4.340 0.004 0.000 0.281 524 L C -0.319 176.457 176.870 -0.156 0.000 1.014 524 L CA -0.435 54.392 54.840 -0.021 0.000 0.815 524 L CB 1.914 43.995 42.059 0.037 0.000 1.247 524 L HN 0.544 nan 8.230 nan 0.000 0.421 525 Q N 2.808 122.521 119.800 -0.145 0.000 2.348 525 Q HA 0.726 5.068 4.340 0.004 0.000 0.265 525 Q C -1.367 174.459 176.000 -0.291 0.000 0.998 525 Q CA -0.584 55.092 55.803 -0.211 0.000 0.831 525 Q CB 2.020 30.734 28.738 -0.040 0.000 1.251 525 Q HN 0.789 nan 8.270 nan 0.000 0.456 526 A N 4.145 126.711 122.820 -0.424 0.000 2.342 526 A HA 0.378 4.701 4.320 0.004 0.000 0.323 526 A C 0.126 177.130 177.584 -0.966 0.000 1.125 526 A CA -0.400 51.090 52.037 -0.913 0.000 0.785 526 A CB 0.766 19.498 19.000 -0.446 0.000 1.221 526 A HN 1.130 nan 8.150 nan 0.000 0.463 527 N N 0.938 118.612 118.700 -1.711 0.000 2.708 527 N HA -0.255 4.487 4.740 0.004 0.000 0.249 527 N C 1.006 176.364 175.510 -0.253 0.000 1.097 527 N CA 1.285 53.983 53.050 -0.586 0.000 0.710 527 N CB -0.644 37.732 38.487 -0.184 0.000 1.032 527 N HN 2.244 nan 8.380 nan 0.000 0.551 528 G N -1.289 107.346 108.800 -0.274 0.000 2.168 528 G HA2 -0.326 3.636 3.960 0.004 0.000 0.263 528 G HA3 -0.326 3.636 3.960 0.004 0.000 0.263 528 G C 0.153 175.004 174.900 -0.081 0.000 0.977 528 G CA 0.583 45.598 45.100 -0.143 0.000 0.659 528 G HN 0.600 nan 8.290 nan 0.000 0.533 529 N N 1.000 119.610 118.700 -0.149 0.000 2.408 529 N HA 0.302 5.045 4.740 0.004 0.000 0.260 529 N C -0.082 175.340 175.510 -0.148 0.000 1.242 529 N CA -0.357 52.638 53.050 -0.093 0.000 0.959 529 N CB 0.340 38.766 38.487 -0.101 0.000 1.201 529 N HN 0.151 nan 8.380 nan 0.000 0.511 530 D N 1.356 121.696 120.400 -0.099 0.000 2.443 530 D HA 0.099 4.742 4.640 0.004 0.000 0.239 530 D C -1.786 174.277 176.300 -0.394 0.000 1.136 530 D CA -0.465 53.373 54.000 -0.270 0.000 0.879 530 D CB 0.108 40.919 40.800 0.018 0.000 1.195 530 D HN 0.287 nan 8.370 nan 0.000 0.443 531 P HA 0.107 nan 4.420 nan 0.000 0.272 531 P C -0.663 176.406 177.300 -0.384 0.000 1.230 531 P CA -0.140 62.563 63.100 -0.661 0.000 0.788 531 P CB 1.092 31.974 31.700 -1.364 0.000 0.949 532 E N 0.466 120.494 120.200 -0.286 0.000 2.317 532 E HA 0.448 4.801 4.350 0.004 0.000 0.270 532 E C -0.641 175.696 176.600 -0.439 0.000 0.885 532 E CA -0.950 55.252 56.400 -0.330 0.000 0.760 532 E CB 1.777 31.299 29.700 -0.297 0.000 1.227 532 E HN 0.351 nan 8.360 nan 0.000 0.434 533 L N 2.604 123.463 121.223 -0.606 0.000 2.350 533 L HA 0.490 4.832 4.340 0.004 0.000 0.275 533 L C -0.896 175.386 176.870 -0.980 0.000 1.099 533 L CA -0.180 54.339 54.840 -0.536 0.000 0.808 533 L CB 0.290 42.155 42.059 -0.323 0.000 1.149 533 L HN 0.451 nan 8.230 nan 0.000 0.442 534 F N 0.712 120.483 119.950 -0.298 0.000 2.596 534 F HA 0.306 4.836 4.527 0.004 0.000 0.311 534 F C -0.195 175.441 175.800 -0.272 0.000 1.116 534 F CA -0.656 57.044 58.000 -0.500 0.000 0.957 534 F CB 1.767 40.201 39.000 -0.943 0.000 1.250 534 F HN 0.347 nan 8.300 nan 0.000 0.444 535 Q N 3.941 123.716 119.800 -0.043 0.000 2.278 535 Q HA 0.531 4.874 4.340 0.004 0.000 0.257 535 Q C -0.794 175.370 176.000 0.274 0.000 0.928 535 Q CA -0.538 55.332 55.803 0.112 0.000 0.932 535 Q CB 1.143 29.960 28.738 0.133 0.000 1.221 535 Q HN 0.722 nan 8.270 nan 0.000 0.434 536 I N 6.497 127.240 120.570 0.288 0.000 2.533 536 I HA 0.099 4.271 4.170 0.004 0.000 0.284 536 I C -1.938 174.309 176.117 0.217 0.000 1.109 536 I CA -1.916 59.567 61.300 0.305 0.000 1.412 536 I CB 0.590 38.676 38.000 0.143 0.000 1.396 536 I HN 0.481 nan 8.210 nan 0.000 0.543 537 P HA 0.000 nan 4.420 nan 0.000 0.258 537 P C -1.987 175.376 177.300 0.105 0.000 1.187 537 P CA -0.673 62.516 63.100 0.149 0.000 0.767 537 P CB 0.120 31.890 31.700 0.116 0.000 0.770 538 P HA -0.259 nan 4.420 nan 0.000 0.216 538 P C 1.417 178.759 177.300 0.071 0.000 1.154 538 P CA 1.467 64.623 63.100 0.092 0.000 0.865 538 P CB -0.239 31.518 31.700 0.096 0.000 0.789 539 E N -0.634 119.603 120.200 0.062 0.000 2.333 539 E HA -0.154 4.199 4.350 0.004 0.000 0.198 539 E C 1.297 177.920 176.600 0.038 0.000 1.007 539 E CA 1.140 57.568 56.400 0.046 0.000 0.845 539 E CB -0.852 28.872 29.700 0.041 0.000 0.766 539 E HN 0.239 nan 8.360 nan 0.000 0.507 540 L N 0.782 122.030 121.223 0.041 0.000 2.554 540 L HA 0.107 4.449 4.340 0.004 0.000 0.225 540 L C 0.611 177.501 176.870 0.034 0.000 1.104 540 L CA 0.302 55.161 54.840 0.030 0.000 0.866 540 L CB 0.594 42.664 42.059 0.018 0.000 1.047 540 L HN -0.117 nan 8.230 nan 0.000 0.468 541 V N 1.767 121.706 119.914 0.043 0.000 2.322 541 V HA 0.179 4.301 4.120 0.004 0.000 0.258 541 V C 0.043 176.172 176.094 0.058 0.000 1.074 541 V CA -0.682 61.644 62.300 0.043 0.000 0.909 541 V CB 0.940 32.788 31.823 0.042 0.000 1.090 541 V HN 0.005 nan 8.190 nan 0.000 0.486 542 L N 5.781 127.040 121.223 0.060 0.000 2.367 542 L HA 0.457 4.800 4.340 0.004 0.000 0.275 542 L C 0.139 177.048 176.870 0.064 0.000 1.129 542 L CA 0.807 55.675 54.840 0.045 0.000 0.839 542 L CB 0.543 42.621 42.059 0.031 0.000 1.133 542 L HN 0.665 nan 8.230 nan 0.000 0.453 543 E N 3.092 123.309 120.200 0.028 0.000 2.343 543 E HA 0.604 4.957 4.350 0.004 0.000 0.270 543 E C -1.575 174.978 176.600 -0.079 0.000 0.895 543 E CA -0.960 55.460 56.400 0.033 0.000 0.767 543 E CB 2.512 32.274 29.700 0.103 0.000 1.248 543 E HN 0.358 nan 8.360 nan 0.000 0.440 544 V N 2.700 122.539 119.914 -0.125 0.000 2.407 544 V HA 0.329 4.452 4.120 0.004 0.000 0.291 544 V C -2.489 173.572 176.094 -0.055 0.000 1.018 544 V CA -2.082 60.091 62.300 -0.211 0.000 0.842 544 V CB 1.464 32.916 31.823 -0.619 0.000 0.996 544 V HN 0.528 nan 8.190 nan 0.000 0.426 545 P HA 0.276 nan 4.420 nan 0.000 0.276 545 P C -0.632 176.708 177.300 0.066 0.000 1.243 545 P CA -0.186 62.916 63.100 0.002 0.000 0.768 545 P CB 0.423 32.122 31.700 -0.001 0.000 0.856 546 I N 4.993 125.645 120.570 0.137 0.000 2.325 546 I HA 0.318 4.490 4.170 0.004 0.000 0.291 546 I C 1.050 177.354 176.117 0.312 0.000 1.019 546 I CA -0.206 61.241 61.300 0.245 0.000 1.302 546 I CB 0.097 38.325 38.000 0.381 0.000 1.401 546 I HN 0.443 nan 8.210 nan 0.000 0.485 547 R N 5.314 125.964 120.500 0.250 0.000 2.855 547 R HA 0.511 4.854 4.340 0.004 0.000 0.266 547 R C -1.204 175.152 176.300 0.094 0.000 1.034 547 R CA -0.708 55.556 56.100 0.272 0.000 0.944 547 R CB 2.097 32.526 30.300 0.216 0.000 1.219 547 R HN 0.570 nan 8.270 nan 0.000 0.474 548 H N 1.753 120.739 119.070 -0.140 0.000 2.472 548 H HA 0.307 4.865 4.556 0.004 0.000 0.338 548 H C -1.738 173.295 175.328 -0.492 0.000 1.133 548 H CA -2.069 53.710 56.048 -0.448 0.000 1.216 548 H CB 2.415 31.806 29.762 -0.618 0.000 1.497 548 H HN 0.347 nan 8.280 nan 0.000 0.500 549 P HA -0.074 nan 4.420 nan 0.000 0.220 549 P C 0.391 177.459 177.300 -0.387 0.000 1.148 549 P CA 1.280 63.747 63.100 -1.055 0.000 0.803 549 P CB 0.775 31.622 31.700 -1.422 0.000 0.782 550 K N -1.873 118.454 120.400 -0.122 0.000 2.436 550 K HA 0.201 4.524 4.320 0.004 0.000 0.198 550 K C 0.627 177.211 176.600 -0.027 0.000 1.174 550 K CA -0.007 56.201 56.287 -0.131 0.000 0.951 550 K CB 0.388 32.731 32.500 -0.263 0.000 1.040 550 K HN 0.109 nan 8.250 nan 0.000 0.536 551 F N 2.734 122.535 119.950 -0.248 0.000 2.334 551 F HA 0.082 4.611 4.527 0.004 0.000 0.365 551 F C 1.242 176.723 175.800 -0.533 0.000 1.124 551 F CA -0.731 56.888 58.000 -0.635 0.000 1.166 551 F CB 0.649 38.842 39.000 -1.344 0.000 1.355 551 F HN 0.087 nan 8.300 nan 0.000 0.532 552 D N 4.675 125.040 120.400 -0.059 0.000 2.309 552 D HA -0.166 4.477 4.640 0.004 0.000 0.212 552 D C 1.603 177.941 176.300 0.063 0.000 0.968 552 D CA 1.022 55.038 54.000 0.026 0.000 0.882 552 D CB 0.157 41.015 40.800 0.096 0.000 0.918 552 D HN 0.741 nan 8.370 nan 0.000 0.503 553 W N -0.601 120.799 121.300 0.168 0.000 2.770 553 W HA 0.012 4.674 4.660 0.004 0.000 0.256 553 W C 1.590 178.181 176.519 0.121 0.000 1.291 553 W CA -0.555 56.849 57.345 0.097 0.000 1.396 553 W CB -1.395 28.074 29.460 0.015 0.000 1.114 553 W HN -0.170 nan 8.180 nan 0.000 0.637 554 F N 3.931 123.617 119.950 -0.439 0.000 2.095 554 F HA -0.283 4.246 4.527 0.004 0.000 0.298 554 F C 2.770 178.587 175.800 0.028 0.000 1.104 554 F CA 3.435 61.277 58.000 -0.264 0.000 1.232 554 F CB -0.238 38.540 39.000 -0.369 0.000 0.987 554 F HN -0.143 nan 8.300 nan 0.000 0.475 555 K N -0.361 120.179 120.400 0.234 0.000 2.160 555 K HA -0.222 4.100 4.320 0.004 0.000 0.206 555 K C 1.288 177.950 176.600 0.102 0.000 1.047 555 K CA 2.023 58.417 56.287 0.179 0.000 0.930 555 K CB -0.729 31.858 32.500 0.146 0.000 0.720 555 K HN 0.255 nan 8.250 nan 0.000 0.450 556 D N 1.121 121.590 120.400 0.114 0.000 2.371 556 D HA -0.047 4.596 4.640 0.004 0.000 0.221 556 D C 1.617 177.949 176.300 0.053 0.000 0.986 556 D CA 0.618 54.676 54.000 0.096 0.000 0.899 556 D CB 0.072 40.953 40.800 0.134 0.000 0.902 556 D HN 0.320 nan 8.370 nan 0.000 0.530 557 L N 0.017 121.233 121.223 -0.011 0.000 2.551 557 L HA 0.032 4.374 4.340 0.004 0.000 0.228 557 L C 1.518 178.376 176.870 -0.021 0.000 1.153 557 L CA 0.316 55.109 54.840 -0.078 0.000 0.851 557 L CB -0.368 41.500 42.059 -0.318 0.000 0.959 557 L HN 0.066 nan 8.230 nan 0.000 0.451 558 G N 0.862 109.668 108.800 0.010 0.000 2.225 558 G HA2 -0.293 3.669 3.960 0.004 0.000 0.267 558 G HA3 -0.293 3.669 3.960 0.004 0.000 0.267 558 G C 0.125 175.021 174.900 -0.006 0.000 1.024 558 G CA 0.083 45.206 45.100 0.037 0.000 0.784 558 G HN 0.274 nan 8.290 nan 0.000 0.507 559 L N -0.512 120.665 121.223 -0.076 0.000 2.357 559 L HA 0.775 5.117 4.340 0.004 0.000 0.273 559 L C 0.652 177.386 176.870 -0.226 0.000 1.080 559 L CA -0.499 54.218 54.840 -0.205 0.000 0.803 559 L CB 1.591 43.536 42.059 -0.190 0.000 1.174 559 L HN 0.504 nan 8.230 nan 0.000 0.443 560 K N 1.227 121.363 120.400 -0.440 0.000 2.615 560 K HA 0.483 4.805 4.320 0.004 0.000 0.291 560 K C -2.066 174.574 176.600 0.068 0.000 1.017 560 K CA -1.063 55.120 56.287 -0.173 0.000 0.882 560 K CB 2.208 34.540 32.500 -0.281 0.000 1.522 560 K HN 0.592 nan 8.250 nan 0.000 0.412 561 W N 1.879 123.201 121.300 0.037 0.000 3.137 561 W HA 0.355 5.018 4.660 0.005 0.000 0.324 561 W C -1.338 175.296 176.519 0.191 0.000 1.253 561 W CA -0.838 56.612 57.345 0.175 0.000 1.183 561 W CB 1.639 31.073 29.460 -0.043 0.000 1.424 561 W HN 0.699 nan 8.180 nan 0.000 0.566 562 Y N 0.393 120.646 120.300 -0.078 0.000 2.301 562 Y HA 0.547 5.099 4.550 0.004 0.000 0.328 562 Y C 1.011 177.134 175.900 0.371 0.000 1.242 562 Y CA 0.105 58.219 58.100 0.023 0.000 1.323 562 Y CB 0.301 38.630 38.460 -0.219 0.000 1.266 562 Y HN 0.427 nan 8.280 nan 0.000 0.527 563 G N 1.573 110.617 108.800 0.407 0.000 2.683 563 G HA2 0.025 3.987 3.960 0.004 0.000 0.213 563 G HA3 0.025 3.987 3.960 0.004 0.000 0.213 563 G C -0.307 174.951 174.900 0.596 0.000 1.142 563 G CA -0.047 45.367 45.100 0.525 0.000 0.793 563 G HN 0.531 nan 8.290 nan 0.000 0.534 564 L N 2.759 124.289 121.223 0.511 0.000 2.272 564 L HA 0.459 4.801 4.340 0.004 0.000 0.284 564 L C -2.276 174.761 176.870 0.278 0.000 1.045 564 L CA -2.715 52.325 54.840 0.333 0.000 0.842 564 L CB 1.441 43.618 42.059 0.196 0.000 1.224 564 L HN -0.177 nan 8.230 nan 0.000 0.430 565 P HA 0.294 nan 4.420 nan 0.000 0.287 565 P C -1.232 175.979 177.300 -0.148 0.000 1.294 565 P CA -0.322 62.649 63.100 -0.215 0.000 0.776 565 P CB 1.421 32.580 31.700 -0.902 0.000 0.889 566 A N 4.537 127.261 122.820 -0.160 0.000 2.943 566 A HA 0.334 4.657 4.320 0.004 0.000 0.327 566 A C -0.154 177.172 177.584 -0.431 0.000 1.141 566 A CA -0.624 51.244 52.037 -0.281 0.000 0.773 566 A CB 0.372 19.220 19.000 -0.253 0.000 1.143 566 A HN 0.306 nan 8.150 nan 0.000 0.463 567 V N 2.309 121.826 119.914 -0.661 0.000 2.617 567 V HA 0.125 4.247 4.120 0.004 0.000 0.304 567 V C 1.276 176.892 176.094 -0.796 0.000 1.040 567 V CA 1.698 63.539 62.300 -0.764 0.000 1.149 567 V CB 1.023 32.215 31.823 -1.051 0.000 0.914 567 V HN 1.091 nan 8.190 nan 0.000 0.487 568 S N 1.412 116.852 115.700 -0.433 0.000 2.847 568 S HA 0.083 4.555 4.470 0.004 0.000 0.254 568 S C 0.697 175.217 174.600 -0.133 0.000 1.039 568 S CA -0.075 57.964 58.200 -0.268 0.000 1.113 568 S CB -0.071 63.016 63.200 -0.189 0.000 1.092 568 S HN 0.827 nan 8.310 nan 0.000 0.620 569 N N 1.113 119.732 118.700 -0.134 0.000 2.203 569 N HA 0.305 5.048 4.740 0.004 0.000 0.207 569 N C 0.040 175.550 175.510 0.001 0.000 1.130 569 N CA -0.301 52.709 53.050 -0.066 0.000 0.861 569 N CB -0.237 38.201 38.487 -0.082 0.000 1.005 569 N HN 0.383 nan 8.380 nan 0.000 0.507 570 M N 0.481 120.103 119.600 0.036 0.000 2.368 570 M HA 0.352 4.835 4.480 0.004 0.000 0.311 570 M C -0.424 175.992 176.300 0.192 0.000 1.168 570 M CA -0.868 54.514 55.300 0.136 0.000 1.044 570 M CB 2.052 34.767 32.600 0.192 0.000 1.506 570 M HN 0.021 nan 8.290 nan 0.000 0.475 571 L N 2.495 123.831 121.223 0.187 0.000 2.296 571 L HA 0.507 4.850 4.340 0.004 0.000 0.286 571 L C -1.381 175.603 176.870 0.191 0.000 1.023 571 L CA -0.985 53.956 54.840 0.168 0.000 0.812 571 L CB 1.193 43.300 42.059 0.081 0.000 1.223 571 L HN 0.574 nan 8.230 nan 0.000 0.421 572 L N 5.231 126.573 121.223 0.199 0.000 2.255 572 L HA 0.404 4.747 4.340 0.004 0.000 0.289 572 L C -0.341 176.552 176.870 0.038 0.000 1.046 572 L CA 0.305 55.156 54.840 0.017 0.000 0.816 572 L CB 1.078 43.158 42.059 0.035 0.000 1.197 572 L HN 0.677 nan 8.230 nan 0.000 0.427 573 E N 5.869 126.012 120.200 -0.095 0.000 2.134 573 E HA 0.470 4.823 4.350 0.004 0.000 0.278 573 E C -1.349 175.171 176.600 -0.133 0.000 0.959 573 E CA -0.468 55.890 56.400 -0.070 0.000 0.783 573 E CB 0.917 30.569 29.700 -0.080 0.000 1.095 573 E HN 0.710 nan 8.360 nan 0.000 0.399 574 I N 3.383 123.879 120.570 -0.125 0.000 2.468 574 I HA 0.281 4.453 4.170 0.004 0.000 0.285 574 I C 0.654 176.500 176.117 -0.451 0.000 1.039 574 I CA -0.655 60.426 61.300 -0.366 0.000 1.074 574 I CB 1.976 39.750 38.000 -0.376 0.000 1.228 574 I HN 0.862 nan 8.210 nan 0.000 0.436 575 G N 4.221 112.720 108.800 -0.502 0.000 2.341 575 G HA2 -0.133 3.829 3.960 0.004 0.000 0.292 575 G HA3 -0.133 3.829 3.960 0.004 0.000 0.292 575 G C 1.042 175.968 174.900 0.044 0.000 1.021 575 G CA 0.776 45.800 45.100 -0.126 0.000 0.905 575 G HN 1.548 nan 8.290 nan 0.000 0.508 576 G N -1.969 106.816 108.800 -0.023 0.000 2.234 576 G HA2 -0.262 3.700 3.960 0.004 0.000 0.260 576 G HA3 -0.262 3.700 3.960 0.004 0.000 0.260 576 G C 0.559 175.416 174.900 -0.071 0.000 0.987 576 G CA 0.573 45.672 45.100 -0.001 0.000 0.625 576 G HN 1.312 nan 8.290 nan 0.000 0.532 577 L N 0.853 121.979 121.223 -0.162 0.000 2.395 577 L HA 0.513 4.855 4.340 0.004 0.000 0.269 577 L C 0.337 177.000 176.870 -0.345 0.000 1.133 577 L CA -0.309 54.329 54.840 -0.337 0.000 0.812 577 L CB 0.922 42.669 42.059 -0.520 0.000 1.125 577 L HN 0.199 nan 8.230 nan 0.000 0.452 578 E N 2.938 122.875 120.200 -0.438 0.000 2.129 578 E HA 0.321 4.674 4.350 0.004 0.000 0.268 578 E C -1.433 174.902 176.600 -0.442 0.000 0.900 578 E CA -0.341 55.877 56.400 -0.303 0.000 0.755 578 E CB 1.322 30.927 29.700 -0.158 0.000 1.117 578 E HN 0.281 nan 8.360 nan 0.000 0.410 579 F N 2.052 121.970 119.950 -0.052 0.000 2.309 579 F HA 0.084 4.614 4.527 0.004 0.000 0.366 579 F C 1.564 177.393 175.800 0.049 0.000 1.104 579 F CA -0.470 57.522 58.000 -0.013 0.000 1.179 579 F CB 0.998 39.973 39.000 -0.041 0.000 1.437 579 F HN 0.417 nan 8.300 nan 0.000 0.528 580 S N 1.213 117.010 115.700 0.161 0.000 2.481 580 S HA 0.184 4.656 4.470 0.004 0.000 0.231 580 S C 0.846 175.564 174.600 0.198 0.000 0.996 580 S CA 0.296 58.584 58.200 0.147 0.000 0.942 580 S CB 0.035 63.293 63.200 0.097 0.000 0.768 580 S HN 0.474 nan 8.310 nan 0.000 0.520 581 A N 1.027 124.020 122.820 0.289 0.000 2.409 581 A HA 0.588 4.911 4.320 0.004 0.000 0.300 581 A C -0.070 177.743 177.584 0.382 0.000 1.273 581 A CA -0.650 51.598 52.037 0.351 0.000 0.774 581 A CB 0.188 19.454 19.000 0.444 0.000 1.144 581 A HN 0.986 nan 8.150 nan 0.000 0.472 582 C N 0.926 120.392 119.300 0.278 0.000 3.327 582 C HA 0.480 4.942 4.460 0.004 0.000 0.192 582 C C -2.703 172.401 174.990 0.189 0.000 1.603 582 C CA -1.931 57.221 59.018 0.223 0.000 1.222 582 C CB -0.223 27.693 27.740 0.294 0.000 1.981 582 C HN 0.570 nan 8.230 nan 0.000 0.563 583 P HA 0.260 nan 4.420 nan 0.000 0.265 583 P C -0.609 176.703 177.300 0.020 0.000 1.193 583 P CA 1.065 64.111 63.100 -0.089 0.000 0.765 583 P CB 0.402 32.035 31.700 -0.112 0.000 0.823 584 F N -0.101 119.780 119.950 -0.114 0.000 2.599 584 F HA 0.774 5.303 4.527 0.004 0.000 0.311 584 F C -0.801 174.909 175.800 -0.149 0.000 1.076 584 F CA -1.312 56.632 58.000 -0.093 0.000 0.937 584 F CB 1.560 40.377 39.000 -0.305 0.000 1.282 584 F HN 0.408 nan 8.300 nan 0.000 0.460 585 S N 0.178 116.004 115.700 0.212 0.000 2.556 585 S HA 0.918 5.390 4.470 0.004 0.000 0.271 585 S C -0.705 173.876 174.600 -0.033 0.000 1.135 585 S CA -0.160 58.084 58.200 0.072 0.000 0.858 585 S CB 1.485 64.779 63.200 0.157 0.000 1.114 585 S HN 1.482 nan 8.310 nan 0.000 0.468 586 G N 0.095 108.823 108.800 -0.120 0.000 3.009 586 G HA2 0.713 4.676 3.960 0.004 0.000 0.193 586 G HA3 0.713 4.676 3.960 0.004 0.000 0.193 586 G C -1.215 173.725 174.900 0.067 0.000 1.636 586 G CA -0.039 44.922 45.100 -0.231 0.000 0.832 586 G HN 1.297 nan 8.290 nan 0.000 0.795 587 W N -1.658 119.643 121.300 0.002 0.000 3.059 587 W HA 0.743 5.406 4.660 0.004 0.000 0.329 587 W C -1.788 174.734 176.519 0.005 0.000 1.246 587 W CA -2.204 55.161 57.345 0.035 0.000 1.190 587 W CB 0.256 29.782 29.460 0.109 0.000 1.423 587 W HN 0.400 nan 8.180 nan 0.000 0.571 588 Y N 2.713 123.217 120.300 0.340 0.000 2.336 588 Y HA 0.332 4.885 4.550 0.004 0.000 0.331 588 Y C 0.969 176.930 175.900 0.102 0.000 1.211 588 Y CA -0.583 57.590 58.100 0.122 0.000 1.346 588 Y CB 1.253 39.686 38.460 -0.046 0.000 1.271 588 Y HN 0.444 nan 8.280 nan 0.000 0.538 589 M N 2.395 122.145 119.600 0.251 0.000 2.209 589 M HA 0.331 4.814 4.480 0.004 0.000 0.355 589 M C 1.134 177.431 176.300 -0.006 0.000 1.171 589 M CA -0.013 55.361 55.300 0.124 0.000 1.069 589 M CB 1.274 33.923 32.600 0.082 0.000 1.622 589 M HN 0.885 nan 8.290 nan 0.000 0.459 590 G N 1.557 110.313 108.800 -0.073 0.000 2.556 590 G HA2 -0.322 3.640 3.960 0.004 0.000 0.220 590 G HA3 -0.322 3.640 3.960 0.004 0.000 0.220 590 G C 1.148 175.899 174.900 -0.248 0.000 1.156 590 G CA 1.836 46.813 45.100 -0.205 0.000 0.766 590 G HN 0.891 nan 8.290 nan 0.000 0.583 591 T N -0.781 113.670 114.554 -0.171 0.000 2.881 591 T HA -0.046 4.307 4.350 0.004 0.000 0.270 591 T C 1.927 176.468 174.700 -0.265 0.000 1.068 591 T CA 1.635 63.590 62.100 -0.242 0.000 1.131 591 T CB -0.304 68.389 68.868 -0.292 0.000 0.871 591 T HN 0.546 nan 8.240 nan 0.000 0.479 592 E N 0.964 121.030 120.200 -0.223 0.000 2.085 592 E HA -0.086 4.267 4.350 0.004 0.000 0.194 592 E C 2.067 178.404 176.600 -0.439 0.000 0.994 592 E CA 1.555 57.835 56.400 -0.200 0.000 0.801 592 E CB -0.333 29.395 29.700 0.047 0.000 0.743 592 E HN 0.619 nan 8.360 nan 0.000 0.453 593 I N 0.094 120.224 120.570 -0.733 0.000 2.364 593 I HA -0.040 4.132 4.170 0.004 0.000 0.241 593 I C 2.635 178.185 176.117 -0.945 0.000 1.082 593 I CA 0.865 61.438 61.300 -1.212 0.000 1.401 593 I CB -0.608 36.467 38.000 -1.542 0.000 1.126 593 I HN 0.092 nan 8.210 nan 0.000 0.429 594 G N 0.662 109.112 108.800 -0.583 0.000 2.450 594 G HA2 -0.137 3.825 3.960 0.004 0.000 0.220 594 G HA3 -0.137 3.825 3.960 0.004 0.000 0.220 594 G C 1.584 176.419 174.900 -0.108 0.000 1.130 594 G CA 1.101 46.067 45.100 -0.222 0.000 0.760 594 G HN 0.229 nan 8.290 nan 0.000 0.557 595 V N 0.025 119.825 119.914 -0.189 0.000 2.490 595 V HA 0.084 4.206 4.120 0.004 0.000 0.238 595 V C 2.775 178.799 176.094 -0.116 0.000 1.056 595 V CA 0.899 63.118 62.300 -0.133 0.000 1.075 595 V CB -0.228 31.486 31.823 -0.182 0.000 0.746 595 V HN 0.117 nan 8.190 nan 0.000 0.479 596 R N 0.694 121.091 120.500 -0.170 0.000 2.052 596 R HA -0.033 4.309 4.340 0.004 0.000 0.226 596 R C 1.951 178.200 176.300 -0.085 0.000 1.145 596 R CA 1.518 57.544 56.100 -0.124 0.000 0.952 596 R CB -1.164 29.052 30.300 -0.140 0.000 0.847 596 R HN 0.474 nan 8.270 nan 0.000 0.431 597 D N 0.162 120.426 120.400 -0.226 0.000 2.117 597 D HA -0.151 4.491 4.640 0.004 0.000 0.197 597 D C 2.044 178.401 176.300 0.095 0.000 0.987 597 D CA 1.294 55.180 54.000 -0.190 0.000 0.829 597 D CB -0.181 40.083 40.800 -0.893 0.000 0.961 597 D HN 0.379 nan 8.370 nan 0.000 0.460 598 Y N -0.390 119.833 120.300 -0.128 0.000 2.347 598 Y HA -0.017 4.535 4.550 0.004 0.000 0.294 598 Y C 2.348 178.300 175.900 0.086 0.000 1.117 598 Y CA 0.159 58.269 58.100 0.016 0.000 1.184 598 Y CB 0.361 38.793 38.460 -0.046 0.000 1.047 598 Y HN 0.007 nan 8.280 nan 0.000 0.546 599 C N -0.653 118.760 119.300 0.188 0.000 2.926 599 C HA 0.151 4.614 4.460 0.004 0.000 0.272 599 C C 0.267 175.302 174.990 0.075 0.000 1.249 599 C CA -0.709 58.381 59.018 0.120 0.000 1.691 599 C CB -0.863 26.921 27.740 0.072 0.000 1.983 599 C HN 0.242 nan 8.230 nan 0.000 0.615 600 D N 1.886 122.326 120.400 0.066 0.000 2.472 600 D HA 0.021 4.663 4.640 0.004 0.000 0.237 600 D C 1.090 177.428 176.300 0.064 0.000 1.141 600 D CA 0.437 54.462 54.000 0.042 0.000 0.875 600 D CB 0.508 41.332 40.800 0.040 0.000 1.192 600 D HN 0.194 nan 8.370 nan 0.000 0.450 601 N N 0.469 119.195 118.700 0.043 0.000 2.289 601 N HA -0.106 4.637 4.740 0.004 0.000 0.184 601 N C 0.811 176.349 175.510 0.046 0.000 1.016 601 N CA 0.626 53.705 53.050 0.048 0.000 0.872 601 N CB 0.121 38.630 38.487 0.036 0.000 0.973 601 N HN 0.156 nan 8.380 nan 0.000 0.433 602 S N 0.188 115.914 115.700 0.044 0.000 2.597 602 S HA 0.220 4.692 4.470 0.004 0.000 0.224 602 S C 0.929 175.558 174.600 0.048 0.000 0.955 602 S CA -0.142 58.082 58.200 0.039 0.000 0.933 602 S CB 0.793 64.015 63.200 0.037 0.000 0.788 602 S HN 0.177 nan 8.310 nan 0.000 0.488 603 R N -0.268 120.277 120.500 0.075 0.000 2.845 603 R HA 0.375 4.717 4.340 0.004 0.000 0.112 603 R C 0.693 177.042 176.300 0.081 0.000 1.012 603 R CA -0.491 55.679 56.100 0.117 0.000 0.744 603 R CB -0.984 29.446 30.300 0.217 0.000 0.926 603 R HN 0.157 nan 8.270 nan 0.000 0.376 604 Y N 1.593 122.009 120.300 0.194 0.000 2.439 604 Y HA -0.083 4.470 4.550 0.004 0.000 0.292 604 Y C 0.635 176.609 175.900 0.123 0.000 1.130 604 Y CA 0.972 59.184 58.100 0.187 0.000 1.254 604 Y CB -0.377 38.267 38.460 0.307 0.000 1.000 604 Y HN 0.502 nan 8.280 nan 0.000 0.554 605 N N 0.827 119.667 118.700 0.233 0.000 2.678 605 N HA -0.231 4.511 4.740 0.004 0.000 0.268 605 N C 0.310 175.910 175.510 0.150 0.000 1.010 605 N CA 0.796 53.940 53.050 0.155 0.000 0.784 605 N CB -1.203 37.344 38.487 0.101 0.000 0.905 605 N HN 0.655 nan 8.380 nan 0.000 0.552 606 I N -2.544 118.122 120.570 0.160 0.000 3.883 606 I HA 0.104 4.276 4.170 0.004 0.000 0.326 606 I C 1.589 177.789 176.117 0.138 0.000 1.283 606 I CA -0.426 60.944 61.300 0.117 0.000 1.161 606 I CB -0.108 37.919 38.000 0.046 0.000 1.012 606 I HN 0.203 nan 8.210 nan 0.000 0.421 607 L N 1.318 122.639 121.223 0.164 0.000 1.997 607 L HA -0.235 4.107 4.340 0.004 0.000 0.216 607 L C 2.710 179.769 176.870 0.316 0.000 1.074 607 L CA 1.981 56.948 54.840 0.212 0.000 0.763 607 L CB -0.600 41.548 42.059 0.149 0.000 0.890 607 L HN 0.403 nan 8.230 nan 0.000 0.434 608 E N -0.250 120.125 120.200 0.291 0.000 2.005 608 E HA -0.316 4.037 4.350 0.004 0.000 0.198 608 E C 2.022 178.673 176.600 0.085 0.000 1.010 608 E CA 1.604 58.134 56.400 0.217 0.000 0.825 608 E CB -0.262 29.506 29.700 0.115 0.000 0.769 608 E HN 0.475 nan 8.360 nan 0.000 0.456 609 E N 0.819 121.048 120.200 0.049 0.000 2.147 609 E HA -0.222 4.131 4.350 0.004 0.000 0.199 609 E C 2.096 178.682 176.600 -0.023 0.000 1.005 609 E CA 1.521 57.913 56.400 -0.013 0.000 0.810 609 E CB 0.103 29.798 29.700 -0.008 0.000 0.736 609 E HN 0.047 nan 8.360 nan 0.000 0.460 610 V N 0.778 120.738 119.914 0.077 0.000 2.453 610 V HA -0.169 3.953 4.120 0.004 0.000 0.247 610 V C 2.415 178.590 176.094 0.136 0.000 1.048 610 V CA 1.536 63.940 62.300 0.173 0.000 1.049 610 V CB -0.559 31.446 31.823 0.304 0.000 0.672 610 V HN 0.449 nan 8.190 nan 0.000 0.457 611 A N 0.027 122.945 122.820 0.162 0.000 1.898 611 A HA -0.203 4.119 4.320 0.004 0.000 0.216 611 A C 2.293 179.838 177.584 -0.066 0.000 1.181 611 A CA 1.793 53.923 52.037 0.156 0.000 0.620 611 A CB -0.378 18.831 19.000 0.347 0.000 0.819 611 A HN 0.527 nan 8.150 nan 0.000 0.442 612 K N -0.118 120.196 120.400 -0.143 0.000 2.009 612 K HA -0.142 4.181 4.320 0.004 0.000 0.210 612 K C 1.960 178.358 176.600 -0.337 0.000 1.049 612 K CA 1.459 57.609 56.287 -0.228 0.000 0.929 612 K CB -0.193 32.184 32.500 -0.204 0.000 0.714 612 K HN 0.219 nan 8.250 nan 0.000 0.440 613 K N 0.614 120.721 120.400 -0.488 0.000 2.152 613 K HA -0.108 4.214 4.320 0.004 0.000 0.206 613 K C 1.903 177.918 176.600 -0.976 0.000 1.048 613 K CA 1.404 57.117 56.287 -0.957 0.000 0.933 613 K CB -0.166 31.344 32.500 -1.650 0.000 0.721 613 K HN 0.304 nan 8.250 nan 0.000 0.447 614 M N 0.220 119.488 119.600 -0.553 0.000 2.595 614 M HA -0.048 4.434 4.480 0.004 0.000 0.248 614 M C -0.333 175.836 176.300 -0.218 0.000 1.119 614 M CA 0.198 55.310 55.300 -0.315 0.000 1.079 614 M CB -0.287 32.292 32.600 -0.036 0.000 1.472 614 M HN 0.047 nan 8.290 nan 0.000 0.501 615 D N 1.854 122.110 120.400 -0.240 0.000 2.737 615 D HA -0.158 4.485 4.640 0.004 0.000 0.238 615 D C -1.012 175.225 176.300 -0.105 0.000 1.157 615 D CA 0.410 54.303 54.000 -0.178 0.000 0.694 615 D CB -0.711 39.987 40.800 -0.171 0.000 1.021 615 D HN 0.291 nan 8.370 nan 0.000 0.420 616 L N 0.220 121.394 121.223 -0.081 0.000 2.416 616 L HA 0.403 4.746 4.340 0.004 0.000 0.262 616 L C 0.940 177.761 176.870 -0.082 0.000 1.093 616 L CA -0.933 53.899 54.840 -0.012 0.000 0.801 616 L CB 0.697 42.823 42.059 0.112 0.000 1.191 616 L HN 0.064 nan 8.230 nan 0.000 0.459 617 D N 1.677 122.058 120.400 -0.031 0.000 2.402 617 D HA 0.148 4.791 4.640 0.004 0.000 0.235 617 D C 0.329 176.518 176.300 -0.185 0.000 1.226 617 D CA 0.168 54.121 54.000 -0.078 0.000 0.918 617 D CB 0.713 41.510 40.800 -0.004 0.000 1.043 617 D HN 0.352 nan 8.370 nan 0.000 0.506 618 M N 2.581 121.917 119.600 -0.440 0.000 2.530 618 M HA 0.158 4.640 4.480 0.004 0.000 0.231 618 M C 1.593 177.625 176.300 -0.447 0.000 1.180 618 M CA -0.070 54.674 55.300 -0.927 0.000 0.985 618 M CB 0.466 32.339 32.600 -1.212 0.000 1.623 618 M HN 0.136 nan 8.290 nan 0.000 0.475 619 R N 1.718 122.099 120.500 -0.198 0.000 2.153 619 R HA 0.018 4.361 4.340 0.004 0.000 0.218 619 R C 0.117 176.421 176.300 0.006 0.000 1.072 619 R CA 0.814 56.862 56.100 -0.087 0.000 0.990 619 R CB 0.101 30.364 30.300 -0.060 0.000 0.889 619 R HN 0.339 nan 8.270 nan 0.000 0.452 620 K N -0.479 119.964 120.400 0.072 0.000 2.535 620 K HA 0.202 4.525 4.320 0.004 0.000 0.250 620 K C 0.360 177.115 176.600 0.258 0.000 0.948 620 K CA -0.412 55.957 56.287 0.137 0.000 0.796 620 K CB 1.846 34.397 32.500 0.086 0.000 1.216 620 K HN -0.147 nan 8.250 nan 0.000 0.432 621 T N -1.138 113.572 114.554 0.260 0.000 2.778 621 T HA -0.265 4.088 4.350 0.004 0.000 0.269 621 T C 1.790 176.562 174.700 0.120 0.000 1.050 621 T CA 1.963 64.191 62.100 0.213 0.000 1.137 621 T CB -0.629 68.295 68.868 0.094 0.000 0.860 621 T HN 0.672 nan 8.240 nan 0.000 0.468 622 S N 1.896 117.659 115.700 0.106 0.000 2.537 622 S HA -0.086 4.387 4.470 0.004 0.000 0.240 622 S C 2.084 176.736 174.600 0.087 0.000 0.981 622 S CA 0.927 59.170 58.200 0.072 0.000 0.948 622 S CB -0.903 62.331 63.200 0.058 0.000 0.759 622 S HN 0.841 nan 8.310 nan 0.000 0.531 623 S N 1.468 117.257 115.700 0.147 0.000 2.527 623 S HA 0.251 4.724 4.470 0.004 0.000 0.222 623 S C 0.927 175.613 174.600 0.143 0.000 0.985 623 S CA 0.157 58.450 58.200 0.155 0.000 0.921 623 S CB -0.917 62.410 63.200 0.211 0.000 0.772 623 S HN 0.617 nan 8.310 nan 0.000 0.529 624 L N 0.992 122.270 121.223 0.091 0.000 3.717 624 L HA -0.168 4.174 4.340 0.004 0.000 0.411 624 L C 1.589 178.459 176.870 -0.000 0.000 1.233 624 L CA 0.618 55.446 54.840 -0.020 0.000 0.917 624 L CB -2.424 39.636 42.059 0.002 0.000 1.902 624 L HN 0.725 nan 8.230 nan 0.000 0.894 625 W N -0.099 121.220 121.300 0.031 0.000 2.363 625 W HA -0.130 4.533 4.660 0.004 0.000 0.296 625 W C 1.742 178.290 176.519 0.049 0.000 1.212 625 W CA 1.323 58.691 57.345 0.037 0.000 1.260 625 W CB -0.728 28.746 29.460 0.023 0.000 1.131 625 W HN 0.267 nan 8.180 nan 0.000 0.530 626 K N 1.032 120.886 120.400 -0.910 0.000 2.057 626 K HA -0.176 4.146 4.320 0.004 0.000 0.207 626 K C 1.536 177.975 176.600 -0.268 0.000 1.049 626 K CA 2.412 58.235 56.287 -0.773 0.000 0.931 626 K CB -0.360 31.544 32.500 -0.993 0.000 0.714 626 K HN 0.036 nan 8.250 nan 0.000 0.440 627 D N 0.600 120.871 120.400 -0.215 0.000 2.117 627 D HA -0.153 4.490 4.640 0.004 0.000 0.197 627 D C 2.016 178.317 176.300 0.002 0.000 0.987 627 D CA 1.113 55.060 54.000 -0.088 0.000 0.829 627 D CB -0.029 40.728 40.800 -0.071 0.000 0.961 627 D HN 0.219 nan 8.370 nan 0.000 0.460 628 Q N 0.146 119.974 119.800 0.047 0.000 2.050 628 Q HA -0.083 4.260 4.340 0.004 0.000 0.202 628 Q C 2.325 178.426 176.000 0.169 0.000 0.980 628 Q CA 1.341 57.216 55.803 0.120 0.000 0.840 628 Q CB -0.201 28.632 28.738 0.159 0.000 0.898 628 Q HN 0.304 nan 8.270 nan 0.000 0.424 629 A N 0.942 123.877 122.820 0.192 0.000 1.933 629 A HA -0.180 4.142 4.320 0.004 0.000 0.218 629 A C 2.056 179.766 177.584 0.211 0.000 1.175 629 A CA 1.099 53.289 52.037 0.255 0.000 0.628 629 A CB -0.624 18.548 19.000 0.287 0.000 0.814 629 A HN 0.334 nan 8.150 nan 0.000 0.444 630 L N 0.041 121.334 121.223 0.116 0.000 2.012 630 L HA -0.145 4.198 4.340 0.004 0.000 0.210 630 L C 2.423 179.346 176.870 0.088 0.000 1.073 630 L CA 2.036 56.923 54.840 0.079 0.000 0.748 630 L CB -0.639 41.420 42.059 -0.000 0.000 0.891 630 L HN 0.172 nan 8.230 nan 0.000 0.431 631 V N -0.198 119.769 119.914 0.088 0.000 2.261 631 V HA -0.261 3.862 4.120 0.004 0.000 0.246 631 V C 2.662 178.819 176.094 0.104 0.000 1.047 631 V CA 1.890 64.242 62.300 0.087 0.000 1.015 631 V CB -0.740 31.136 31.823 0.089 0.000 0.642 631 V HN 0.451 nan 8.190 nan 0.000 0.446 632 E N 0.015 120.316 120.200 0.169 0.000 2.097 632 E HA -0.216 4.136 4.350 0.004 0.000 0.196 632 E C 2.123 178.807 176.600 0.139 0.000 1.000 632 E CA 1.570 58.099 56.400 0.214 0.000 0.804 632 E CB -0.443 29.474 29.700 0.362 0.000 0.740 632 E HN 0.597 nan 8.360 nan 0.000 0.454 633 I N 1.095 121.792 120.570 0.212 0.000 2.226 633 I HA -0.296 3.877 4.170 0.004 0.000 0.245 633 I C 1.722 177.882 176.117 0.071 0.000 1.100 633 I CA 1.201 62.636 61.300 0.224 0.000 1.374 633 I CB -0.310 37.903 38.000 0.354 0.000 1.057 633 I HN 0.066 nan 8.210 nan 0.000 0.413 634 N N 0.650 119.377 118.700 0.045 0.000 2.331 634 N HA -0.033 4.709 4.740 0.004 0.000 0.180 634 N C 1.831 177.310 175.510 -0.052 0.000 1.019 634 N CA 0.845 53.888 53.050 -0.012 0.000 0.881 634 N CB -0.033 38.452 38.487 -0.003 0.000 0.972 634 N HN 0.290 nan 8.380 nan 0.000 0.435 635 I N 0.347 120.867 120.570 -0.083 0.000 2.252 635 I HA -0.222 3.951 4.170 0.004 0.000 0.245 635 I C 2.246 178.200 176.117 -0.271 0.000 1.102 635 I CA 0.711 61.904 61.300 -0.179 0.000 1.385 635 I CB -0.254 37.593 38.000 -0.255 0.000 1.064 635 I HN 0.163 nan 8.210 nan 0.000 0.414 636 A N 0.503 123.105 122.820 -0.363 0.000 1.877 636 A HA -0.165 4.158 4.320 0.004 0.000 0.216 636 A C 2.414 179.938 177.584 -0.100 0.000 1.186 636 A CA 1.831 53.617 52.037 -0.418 0.000 0.620 636 A CB -0.997 17.429 19.000 -0.956 0.000 0.822 636 A HN 0.227 nan 8.150 nan 0.000 0.443 637 V N 0.176 120.063 119.914 -0.045 0.000 2.255 637 V HA -0.296 3.827 4.120 0.004 0.000 0.247 637 V C 2.605 178.700 176.094 0.000 0.000 1.051 637 V CA 2.138 64.444 62.300 0.009 0.000 1.018 637 V CB -0.910 30.827 31.823 -0.144 0.000 0.641 637 V HN 0.571 nan 8.190 nan 0.000 0.445 638 L N -1.337 119.851 121.223 -0.059 0.000 2.012 638 L HA -0.237 4.106 4.340 0.004 0.000 0.210 638 L C 2.526 179.426 176.870 0.050 0.000 1.073 638 L CA 2.221 57.043 54.840 -0.030 0.000 0.748 638 L CB -0.810 41.229 42.059 -0.034 0.000 0.891 638 L HN 0.406 nan 8.230 nan 0.000 0.431 639 Y N 0.714 120.955 120.300 -0.099 0.000 2.128 639 Y HA -0.307 4.246 4.550 0.004 0.000 0.284 639 Y C 2.774 178.656 175.900 -0.031 0.000 1.154 639 Y CA 1.807 59.841 58.100 -0.109 0.000 1.149 639 Y CB -0.345 37.975 38.460 -0.234 0.000 0.976 639 Y HN 0.088 nan 8.280 nan 0.000 0.505 640 S N 0.017 115.685 115.700 -0.052 0.000 2.368 640 S HA -0.156 4.317 4.470 0.004 0.000 0.225 640 S C 1.790 176.368 174.600 -0.037 0.000 1.030 640 S CA 1.413 59.563 58.200 -0.084 0.000 0.999 640 S CB -0.730 62.531 63.200 0.101 0.000 0.844 640 S HN 0.419 nan 8.310 nan 0.000 0.459 641 F N 2.122 122.005 119.950 -0.113 0.000 2.102 641 F HA -0.102 4.428 4.527 0.004 0.000 0.298 641 F C 2.673 178.406 175.800 -0.112 0.000 1.105 641 F CA 1.144 59.099 58.000 -0.076 0.000 1.239 641 F CB -0.823 38.158 39.000 -0.033 0.000 0.991 641 F HN 0.215 nan 8.300 nan 0.000 0.474 642 Q N -0.724 119.110 119.800 0.056 0.000 2.124 642 Q HA -0.171 4.172 4.340 0.004 0.000 0.202 642 Q C 2.326 178.246 176.000 -0.133 0.000 0.977 642 Q CA 1.812 57.590 55.803 -0.041 0.000 0.850 642 Q CB -0.485 28.224 28.738 -0.048 0.000 0.901 642 Q HN 0.270 nan 8.270 nan 0.000 0.429 643 S N 0.998 116.544 115.700 -0.257 0.000 2.383 643 S HA -0.107 4.365 4.470 0.004 0.000 0.227 643 S C 0.983 175.467 174.600 -0.193 0.000 1.026 643 S CA 1.157 59.173 58.200 -0.307 0.000 0.981 643 S CB -0.048 62.828 63.200 -0.540 0.000 0.818 643 S HN 0.319 nan 8.310 nan 0.000 0.472 644 D N 0.653 120.948 120.400 -0.175 0.000 2.328 644 D HA 0.153 4.796 4.640 0.004 0.000 0.221 644 D C -0.025 176.203 176.300 -0.119 0.000 1.072 644 D CA 0.112 54.023 54.000 -0.148 0.000 0.850 644 D CB -0.004 40.685 40.800 -0.185 0.000 0.922 644 D HN 0.297 nan 8.370 nan 0.000 0.516 645 K N -0.434 119.906 120.400 -0.100 0.000 3.096 645 K HA -0.140 4.183 4.320 0.004 0.000 0.266 645 K C -0.779 175.782 176.600 -0.065 0.000 1.043 645 K CA 0.128 56.370 56.287 -0.075 0.000 0.758 645 K CB -1.616 30.841 32.500 -0.071 0.000 1.260 645 K HN 0.017 nan 8.250 nan 0.000 0.481 646 V N 1.297 121.180 119.914 -0.052 0.000 2.384 646 V HA 0.134 4.257 4.120 0.004 0.000 0.287 646 V C 0.784 176.953 176.094 0.126 0.000 1.020 646 V CA -0.724 61.569 62.300 -0.011 0.000 0.850 646 V CB 1.837 33.562 31.823 -0.163 0.000 0.987 646 V HN 0.257 nan 8.190 nan 0.000 0.436 647 T N 6.529 121.114 114.554 0.051 0.000 2.923 647 T HA 0.339 4.692 4.350 0.004 0.000 0.304 647 T C -0.220 174.558 174.700 0.130 0.000 1.044 647 T CA 0.997 63.061 62.100 -0.059 0.000 1.141 647 T CB 0.039 68.709 68.868 -0.330 0.000 1.023 647 T HN 0.591 nan 8.240 nan 0.000 0.533 648 I N 2.158 122.741 120.570 0.022 0.000 2.842 648 I HA 0.580 4.753 4.170 0.004 0.000 0.296 648 I C -1.673 174.476 176.117 0.054 0.000 1.538 648 I CA -0.907 60.448 61.300 0.092 0.000 0.994 648 I CB 1.863 39.837 38.000 -0.043 0.000 1.372 648 I HN 0.466 nan 8.210 nan 0.000 0.478 649 V N 4.930 124.926 119.914 0.136 0.000 2.760 649 V HA 0.497 4.620 4.120 0.004 0.000 0.309 649 V C -1.240 174.899 176.094 0.076 0.000 1.077 649 V CA -0.274 62.102 62.300 0.127 0.000 0.910 649 V CB 2.291 34.271 31.823 0.262 0.000 1.008 649 V HN 0.877 nan 8.190 nan 0.000 0.424 650 D N 3.786 124.206 120.400 0.032 0.000 2.354 650 D HA 0.212 4.855 4.640 0.004 0.000 0.247 650 D C 1.258 177.542 176.300 -0.027 0.000 1.138 650 D CA 0.105 54.099 54.000 -0.010 0.000 0.958 650 D CB 0.490 41.243 40.800 -0.078 0.000 1.144 650 D HN 0.738 nan 8.370 nan 0.000 0.458 651 H N -0.148 118.843 119.070 -0.131 0.000 2.489 651 H HA -0.135 4.424 4.556 0.004 0.000 0.293 651 H C 0.937 176.161 175.328 -0.174 0.000 1.066 651 H CA 1.224 57.165 56.048 -0.177 0.000 1.305 651 H CB -0.526 29.074 29.762 -0.270 0.000 1.386 651 H HN 0.512 nan 8.280 nan 0.000 0.551 652 H N 1.236 120.124 119.070 -0.303 0.000 2.307 652 H HA 0.012 4.570 4.556 0.004 0.000 0.303 652 H C 2.418 177.729 175.328 -0.028 0.000 1.073 652 H CA 1.392 57.351 56.048 -0.148 0.000 1.338 652 H CB -0.039 29.599 29.762 -0.208 0.000 1.389 652 H HN 0.319 nan 8.280 nan 0.000 0.503 653 S N 0.868 116.620 115.700 0.087 0.000 2.359 653 S HA -0.152 4.321 4.470 0.004 0.000 0.224 653 S C 2.469 177.140 174.600 0.118 0.000 1.035 653 S CA 1.082 59.337 58.200 0.092 0.000 1.018 653 S CB -0.382 62.863 63.200 0.075 0.000 0.876 653 S HN 0.540 nan 8.310 nan 0.000 0.448 654 A N 1.559 124.449 122.820 0.118 0.000 1.902 654 A HA -0.139 4.184 4.320 0.004 0.000 0.217 654 A C 2.453 180.142 177.584 0.175 0.000 1.181 654 A CA 2.202 54.329 52.037 0.151 0.000 0.623 654 A CB -1.371 17.708 19.000 0.132 0.000 0.818 654 A HN 0.659 nan 8.150 nan 0.000 0.443 655 T N -2.431 112.212 114.554 0.148 0.000 2.857 655 T HA -0.090 4.262 4.350 0.004 0.000 0.266 655 T C 1.746 176.584 174.700 0.230 0.000 1.048 655 T CA 1.352 63.566 62.100 0.189 0.000 1.139 655 T CB -0.278 68.669 68.868 0.132 0.000 0.874 655 T HN 0.604 nan 8.240 nan 0.000 0.455 656 E N 1.095 121.401 120.200 0.176 0.000 2.077 656 E HA -0.129 4.223 4.350 0.004 0.000 0.193 656 E C 2.335 179.025 176.600 0.150 0.000 0.989 656 E CA 1.247 57.737 56.400 0.150 0.000 0.800 656 E CB -0.223 29.547 29.700 0.117 0.000 0.746 656 E HN 0.516 nan 8.360 nan 0.000 0.452 657 S N 0.119 115.917 115.700 0.165 0.000 2.368 657 S HA -0.146 4.326 4.470 0.004 0.000 0.225 657 S C 1.481 176.201 174.600 0.200 0.000 1.030 657 S CA 1.051 59.348 58.200 0.162 0.000 0.999 657 S CB -0.411 62.889 63.200 0.167 0.000 0.844 657 S HN 0.387 nan 8.310 nan 0.000 0.459 658 F N 2.304 122.328 119.950 0.124 0.000 2.171 658 F HA -0.088 4.441 4.527 0.004 0.000 0.300 658 F C 1.809 177.708 175.800 0.166 0.000 1.090 658 F CA 0.962 59.058 58.000 0.161 0.000 1.293 658 F CB -0.248 38.827 39.000 0.125 0.000 1.013 658 F HN 0.096 nan 8.300 nan 0.000 0.486 659 I N 0.717 121.331 120.570 0.074 0.000 2.179 659 I HA -0.284 3.889 4.170 0.004 0.000 0.242 659 I C 2.245 178.311 176.117 -0.086 0.000 1.088 659 I CA 1.490 62.775 61.300 -0.025 0.000 1.357 659 I CB -1.271 36.783 38.000 0.090 0.000 1.051 659 I HN 0.208 nan 8.210 nan 0.000 0.409 660 K N -0.435 119.960 120.400 -0.009 0.000 2.057 660 K HA -0.251 4.072 4.320 0.004 0.000 0.207 660 K C 2.181 178.766 176.600 -0.025 0.000 1.049 660 K CA 1.633 57.918 56.287 -0.003 0.000 0.931 660 K CB -0.455 32.070 32.500 0.041 0.000 0.714 660 K HN 0.335 nan 8.250 nan 0.000 0.440 661 H N 1.197 120.191 119.070 -0.126 0.000 2.319 661 H HA -0.098 4.461 4.556 0.004 0.000 0.299 661 H C 2.080 177.280 175.328 -0.214 0.000 1.092 661 H CA 2.143 58.105 56.048 -0.144 0.000 1.302 661 H CB -0.160 29.515 29.762 -0.145 0.000 1.373 661 H HN 0.084 nan 8.280 nan 0.000 0.497 662 M N 0.251 119.500 119.600 -0.584 0.000 2.080 662 M HA -0.199 4.284 4.480 0.004 0.000 0.260 662 M C 1.953 178.159 176.300 -0.157 0.000 1.068 662 M CA 2.298 57.293 55.300 -0.508 0.000 1.109 662 M CB -0.081 32.196 32.600 -0.539 0.000 1.342 662 M HN 0.485 nan 8.290 nan 0.000 0.405 663 E N -0.089 120.025 120.200 -0.143 0.000 2.110 663 E HA -0.240 4.113 4.350 0.004 0.000 0.193 663 E C 1.760 178.348 176.600 -0.019 0.000 0.988 663 E CA 1.502 57.858 56.400 -0.073 0.000 0.804 663 E CB -0.600 29.052 29.700 -0.081 0.000 0.745 663 E HN 0.703 nan 8.360 nan 0.000 0.458 664 N N 0.667 119.328 118.700 -0.065 0.000 2.120 664 N HA -0.190 4.552 4.740 0.004 0.000 0.188 664 N C 1.741 177.218 175.510 -0.055 0.000 1.024 664 N CA 0.780 53.806 53.050 -0.041 0.000 0.852 664 N CB 0.202 38.675 38.487 -0.024 0.000 1.003 664 N HN 0.099 nan 8.380 nan 0.000 0.424 665 E N 0.023 120.125 120.200 -0.163 0.000 2.106 665 E HA -0.166 4.187 4.350 0.004 0.000 0.192 665 E C 1.660 178.199 176.600 -0.101 0.000 0.984 665 E CA 0.811 57.094 56.400 -0.195 0.000 0.806 665 E CB -0.336 29.117 29.700 -0.412 0.000 0.750 665 E HN 0.539 nan 8.360 nan 0.000 0.458 666 Y N 1.129 121.354 120.300 -0.125 0.000 2.224 666 Y HA -0.149 4.404 4.550 0.005 0.000 0.289 666 Y C 2.530 178.411 175.900 -0.031 0.000 1.146 666 Y CA 1.439 59.506 58.100 -0.055 0.000 1.182 666 Y CB -0.007 38.428 38.460 -0.041 0.000 0.983 666 Y HN -0.024 nan 8.280 nan 0.000 0.524 667 R N -1.195 119.372 120.500 0.111 0.000 2.075 667 R HA -0.095 4.248 4.340 0.004 0.000 0.226 667 R C 2.362 178.678 176.300 0.028 0.000 1.114 667 R CA 1.511 57.648 56.100 0.061 0.000 0.972 667 R CB -0.759 29.566 30.300 0.041 0.000 0.869 667 R HN 0.518 nan 8.270 nan 0.000 0.437 668 C N -1.151 118.155 119.300 0.011 0.000 2.512 668 C HA 0.292 4.755 4.460 0.004 0.000 0.276 668 C C 2.118 177.101 174.990 -0.011 0.000 1.368 668 C CA -0.119 58.904 59.018 0.008 0.000 1.755 668 C CB -0.219 27.536 27.740 0.025 0.000 2.008 668 C HN 0.328 nan 8.230 nan 0.000 0.511 669 R N 0.035 120.509 120.500 -0.044 0.000 2.487 669 R HA 0.356 4.699 4.340 0.004 0.000 0.272 669 R C 1.474 177.719 176.300 -0.093 0.000 0.928 669 R CA 0.896 56.954 56.100 -0.070 0.000 1.077 669 R CB 0.324 30.560 30.300 -0.106 0.000 1.265 669 R HN 0.650 nan 8.270 nan 0.000 0.537 670 G N -0.431 108.315 108.800 -0.089 0.000 2.132 670 G HA2 -0.127 3.836 3.960 0.004 0.000 0.234 670 G HA3 -0.127 3.836 3.960 0.004 0.000 0.234 670 G C 0.162 174.917 174.900 -0.242 0.000 0.989 670 G CA -0.003 45.042 45.100 -0.092 0.000 0.676 670 G HN 0.828 nan 8.290 nan 0.000 0.522 671 G N -2.449 106.074 108.800 -0.461 0.000 2.337 671 G HA2 0.532 4.494 3.960 0.004 0.000 0.298 671 G HA3 0.532 4.494 3.960 0.004 0.000 0.298 671 G C -0.855 173.674 174.900 -0.619 0.000 1.335 671 G CA 0.384 44.963 45.100 -0.868 0.000 0.875 671 G HN 1.841 nan 8.290 nan 0.000 0.579 672 C N 2.358 121.332 119.300 -0.543 0.000 3.220 672 C HA 0.597 5.060 4.460 0.004 0.000 0.352 672 C C -2.495 172.373 174.990 -0.203 0.000 1.031 672 C CA -1.105 57.753 59.018 -0.267 0.000 1.338 672 C CB 0.557 28.189 27.740 -0.179 0.000 1.763 672 C HN 0.700 nan 8.230 nan 0.000 0.548 673 P HA 0.360 nan 4.420 nan 0.000 0.264 673 P C -0.530 176.649 177.300 -0.201 0.000 1.193 673 P CA 0.764 63.455 63.100 -0.682 0.000 0.763 673 P CB 1.007 32.100 31.700 -1.012 0.000 0.810 674 A N 2.568 125.346 122.820 -0.070 0.000 2.488 674 A HA 0.403 4.726 4.320 0.004 0.000 0.298 674 A C -1.047 176.591 177.584 0.090 0.000 1.044 674 A CA -0.572 51.523 52.037 0.095 0.000 0.693 674 A CB 1.320 20.513 19.000 0.322 0.000 1.272 674 A HN 0.453 nan 8.150 nan 0.000 0.402 675 D N 1.932 122.377 120.400 0.075 0.000 2.443 675 D HA 0.138 4.780 4.640 0.004 0.000 0.221 675 D C 0.817 177.254 176.300 0.228 0.000 1.097 675 D CA -0.484 53.595 54.000 0.132 0.000 0.865 675 D CB 0.338 41.169 40.800 0.053 0.000 1.034 675 D HN 0.595 nan 8.370 nan 0.000 0.511 676 W N 3.938 125.282 121.300 0.073 0.000 2.304 676 W HA -0.289 4.373 4.660 0.005 0.000 0.315 676 W C 1.735 178.295 176.519 0.070 0.000 1.233 676 W CA 1.324 58.703 57.345 0.055 0.000 1.261 676 W CB -0.028 29.443 29.460 0.018 0.000 1.150 676 W HN 0.307 nan 8.180 nan 0.000 0.494 677 V N -0.487 119.744 119.914 0.528 0.000 2.453 677 V HA -0.329 3.794 4.120 0.004 0.000 0.252 677 V C 1.561 177.777 176.094 0.202 0.000 1.068 677 V CA 2.162 64.708 62.300 0.410 0.000 1.070 677 V CB -0.959 31.105 31.823 0.402 0.000 0.664 677 V HN 0.332 nan 8.190 nan 0.000 0.461 678 W N -1.492 119.802 121.300 -0.011 0.000 2.683 678 W HA 0.239 4.901 4.660 0.004 0.000 0.267 678 W C 2.204 178.621 176.519 -0.170 0.000 1.243 678 W CA -0.063 57.242 57.345 -0.066 0.000 1.380 678 W CB -0.111 29.332 29.460 -0.027 0.000 1.063 678 W HN 0.059 nan 8.180 nan 0.000 0.599 679 I N 0.088 120.639 120.570 -0.031 0.000 2.252 679 I HA -0.118 4.055 4.170 0.004 0.000 0.245 679 I C 0.718 176.642 176.117 -0.321 0.000 1.102 679 I CA 0.898 62.044 61.300 -0.256 0.000 1.385 679 I CB -1.623 36.151 38.000 -0.377 0.000 1.064 679 I HN -0.418 nan 8.210 nan 0.000 0.414 680 V N 3.821 123.449 119.914 -0.477 0.000 2.540 680 V HA 0.028 4.150 4.120 0.004 0.000 0.297 680 V C -1.880 174.033 176.094 -0.301 0.000 1.024 680 V CA -0.910 61.094 62.300 -0.493 0.000 1.105 680 V CB -0.123 31.164 31.823 -0.894 0.000 0.938 680 V HN 0.140 nan 8.190 nan 0.000 0.482 681 P HA 0.095 nan 4.420 nan 0.000 0.267 681 P C -1.812 175.353 177.300 -0.225 0.000 1.200 681 P CA -1.004 61.966 63.100 -0.216 0.000 0.772 681 P CB 0.072 31.646 31.700 -0.211 0.000 0.855 682 P HA -0.013 nan 4.420 nan 0.000 0.242 682 P C -0.052 177.132 177.300 -0.194 0.000 1.197 682 P CA 1.146 64.124 63.100 -0.203 0.000 0.765 682 P CB -0.018 31.557 31.700 -0.208 0.000 0.936 683 M N -4.971 114.479 119.600 -0.250 0.000 2.520 683 M HA 0.500 4.983 4.480 0.004 0.000 0.283 683 M C -0.359 175.815 176.300 -0.210 0.000 1.237 683 M CA -0.635 54.530 55.300 -0.224 0.000 0.885 683 M CB 1.884 34.325 32.600 -0.265 0.000 1.727 683 M HN -0.368 nan 8.290 nan 0.000 0.468 684 S N 0.576 116.209 115.700 -0.111 0.000 3.521 684 S HA -0.189 4.284 4.470 0.004 0.000 0.362 684 S C 1.123 175.689 174.600 -0.056 0.000 1.044 684 S CA 0.914 59.090 58.200 -0.039 0.000 1.091 684 S CB -1.978 61.272 63.200 0.084 0.000 0.908 684 S HN 1.219 nan 8.310 nan 0.000 0.473 685 G N 2.421 111.159 108.800 -0.103 0.000 2.631 685 G HA2 -0.357 3.605 3.960 0.004 0.000 0.219 685 G HA3 -0.357 3.605 3.960 0.004 0.000 0.219 685 G C 1.495 176.272 174.900 -0.204 0.000 1.214 685 G CA 1.693 46.741 45.100 -0.086 0.000 0.785 685 G HN 1.307 nan 8.290 nan 0.000 0.596 686 S N 0.831 116.130 115.700 -0.667 0.000 2.507 686 S HA -0.002 4.470 4.470 0.004 0.000 0.235 686 S C 2.129 176.706 174.600 -0.037 0.000 0.988 686 S CA 1.102 58.787 58.200 -0.858 0.000 0.944 686 S CB -0.461 62.023 63.200 -1.194 0.000 0.762 686 S HN 0.780 nan 8.310 nan 0.000 0.526 687 I N 0.694 121.276 120.570 0.021 0.000 3.812 687 I HA 0.244 4.416 4.170 0.004 0.000 0.320 687 I C 0.333 176.588 176.117 0.229 0.000 1.276 687 I CA -0.264 61.121 61.300 0.143 0.000 1.164 687 I CB -0.661 37.418 38.000 0.132 0.000 1.009 687 I HN 0.221 nan 8.210 nan 0.000 0.431 688 T N -1.681 113.005 114.554 0.220 0.000 2.855 688 T HA 0.451 4.804 4.350 0.004 0.000 0.281 688 T C -1.555 173.327 174.700 0.304 0.000 1.007 688 T CA -1.957 60.287 62.100 0.239 0.000 1.009 688 T CB 1.896 70.856 68.868 0.152 0.000 0.983 688 T HN -0.104 nan 8.240 nan 0.000 0.455 689 P HA -0.128 nan 4.420 nan 0.000 0.218 689 P C 1.825 179.332 177.300 0.344 0.000 1.148 689 P CA 1.185 64.481 63.100 0.326 0.000 0.822 689 P CB -0.330 31.502 31.700 0.219 0.000 0.784 690 V N -3.303 116.760 119.914 0.248 0.000 2.490 690 V HA -0.223 3.899 4.120 0.004 0.000 0.250 690 V C 2.427 178.600 176.094 0.131 0.000 1.061 690 V CA 1.445 63.852 62.300 0.178 0.000 1.064 690 V CB -2.337 29.516 31.823 0.049 0.000 0.670 690 V HN -0.096 nan 8.190 nan 0.000 0.461 691 F N 1.770 121.695 119.950 -0.041 0.000 2.154 691 F HA -0.197 4.332 4.527 0.004 0.000 0.301 691 F C 2.463 178.384 175.800 0.202 0.000 1.087 691 F CA 2.324 60.308 58.000 -0.027 0.000 1.274 691 F CB -0.298 38.579 39.000 -0.204 0.000 1.009 691 F HN 0.275 nan 8.300 nan 0.000 0.485 692 H N -1.074 118.326 119.070 0.549 0.000 2.539 692 H HA 0.093 4.652 4.556 0.004 0.000 0.267 692 H C 0.331 175.897 175.328 0.397 0.000 0.982 692 H CA 0.237 56.560 56.048 0.458 0.000 1.146 692 H CB -0.146 29.866 29.762 0.418 0.000 1.382 692 H HN 0.254 nan 8.280 nan 0.000 0.577 693 Q N 2.066 122.140 119.800 0.455 0.000 2.331 693 Q HA 0.135 4.478 4.340 0.004 0.000 0.257 693 Q C -0.543 175.696 176.000 0.398 0.000 0.957 693 Q CA -0.329 55.695 55.803 0.368 0.000 0.923 693 Q CB 0.666 29.586 28.738 0.303 0.000 1.212 693 Q HN 0.241 nan 8.270 nan 0.000 0.443 694 E N 3.648 124.026 120.200 0.298 0.000 2.373 694 E HA 0.253 4.606 4.350 0.004 0.000 0.267 694 E C -0.472 176.274 176.600 0.242 0.000 1.032 694 E CA 0.277 56.817 56.400 0.233 0.000 0.889 694 E CB 0.820 30.642 29.700 0.203 0.000 0.984 694 E HN 0.602 nan 8.360 nan 0.000 0.425 695 M N 2.287 122.037 119.600 0.251 0.000 2.593 695 M HA 0.422 4.904 4.480 0.004 0.000 0.290 695 M C -1.031 175.395 176.300 0.209 0.000 1.244 695 M CA -0.726 54.737 55.300 0.272 0.000 0.857 695 M CB 1.806 34.611 32.600 0.343 0.000 1.738 695 M HN 0.226 nan 8.290 nan 0.000 0.461 696 L N 1.625 122.977 121.223 0.216 0.000 2.313 696 L HA 0.503 4.846 4.340 0.004 0.000 0.283 696 L C -0.632 176.293 176.870 0.091 0.000 1.013 696 L CA -0.403 54.555 54.840 0.195 0.000 0.816 696 L CB 1.630 43.867 42.059 0.297 0.000 1.236 696 L HN 0.723 nan 8.230 nan 0.000 0.419 697 N N 3.094 121.851 118.700 0.095 0.000 2.408 697 N HA 0.549 5.291 4.740 0.004 0.000 0.280 697 N C -1.670 173.892 175.510 0.087 0.000 1.002 697 N CA -0.413 52.629 53.050 -0.013 0.000 0.907 697 N CB 1.224 39.731 38.487 0.034 0.000 1.161 697 N HN 0.471 nan 8.380 nan 0.000 0.488 698 Y N -0.038 120.277 120.300 0.025 0.000 2.656 698 Y HA 0.488 5.040 4.550 0.004 0.000 0.334 698 Y C -1.338 174.559 175.900 -0.005 0.000 1.179 698 Y CA -1.383 56.726 58.100 0.015 0.000 1.050 698 Y CB 0.784 39.264 38.460 0.033 0.000 1.308 698 Y HN 0.222 nan 8.280 nan 0.000 0.456 699 R N 1.901 122.520 120.500 0.199 0.000 2.295 699 R HA 0.709 5.051 4.340 0.004 0.000 0.324 699 R C -1.333 175.037 176.300 0.117 0.000 0.968 699 R CA -0.577 55.575 56.100 0.086 0.000 0.837 699 R CB 1.334 31.655 30.300 0.035 0.000 1.133 699 R HN 0.638 nan 8.270 nan 0.000 0.450 700 L N 1.713 122.975 121.223 0.066 0.000 2.333 700 L HA 0.597 4.939 4.340 0.004 0.000 0.269 700 L C 0.244 177.116 176.870 0.002 0.000 1.010 700 L CA -0.899 53.975 54.840 0.057 0.000 0.818 700 L CB 2.328 44.424 42.059 0.062 0.000 1.306 700 L HN 0.679 nan 8.230 nan 0.000 0.430 701 T N -1.433 113.128 114.554 0.012 0.000 2.912 701 T HA 0.605 4.958 4.350 0.004 0.000 0.288 701 T C -2.651 172.074 174.700 0.041 0.000 1.030 701 T CA -2.060 60.037 62.100 -0.005 0.000 1.020 701 T CB 1.720 70.590 68.868 0.005 0.000 1.056 701 T HN 0.266 nan 8.240 nan 0.000 0.480 702 P HA 0.309 nan 4.420 nan 0.000 0.270 702 P C -0.473 176.726 177.300 -0.169 0.000 1.227 702 P CA -0.219 62.826 63.100 -0.093 0.000 0.788 702 P CB 0.573 32.198 31.700 -0.126 0.000 0.926 703 S N -0.614 114.933 115.700 -0.256 0.000 2.588 703 S HA 0.625 5.097 4.470 0.004 0.000 0.269 703 S C -1.283 173.077 174.600 -0.400 0.000 1.157 703 S CA -0.838 57.193 58.200 -0.282 0.000 0.824 703 S CB 0.743 63.858 63.200 -0.142 0.000 1.126 703 S HN 0.193 nan 8.310 nan 0.000 0.464 704 F N 1.354 121.230 119.950 -0.122 0.000 2.404 704 F HA 0.586 5.115 4.527 0.004 0.000 0.354 704 F C 0.734 176.415 175.800 -0.198 0.000 1.122 704 F CA -0.266 57.660 58.000 -0.124 0.000 1.080 704 F CB 1.380 40.292 39.000 -0.147 0.000 1.131 704 F HN 0.493 nan 8.300 nan 0.000 0.471 705 E N 2.668 122.874 120.200 0.009 0.000 2.299 705 E HA 0.282 4.635 4.350 0.004 0.000 0.265 705 E C -1.136 175.411 176.600 -0.088 0.000 0.911 705 E CA -0.874 55.455 56.400 -0.120 0.000 0.789 705 E CB 2.061 31.733 29.700 -0.046 0.000 1.246 705 E HN 0.490 nan 8.360 nan 0.000 0.427 706 Y N 0.848 121.157 120.300 0.015 0.000 2.314 706 Y HA 0.142 4.694 4.550 0.004 0.000 0.334 706 Y C 1.045 176.931 175.900 -0.023 0.000 1.266 706 Y CA -0.175 57.920 58.100 -0.007 0.000 1.391 706 Y CB 0.948 39.394 38.460 -0.023 0.000 1.306 706 Y HN 0.291 nan 8.280 nan 0.000 0.558 707 Q N 1.758 121.635 119.800 0.128 0.000 2.418 707 Q HA 0.498 4.841 4.340 0.004 0.000 0.282 707 Q C -3.098 172.857 176.000 -0.076 0.000 1.044 707 Q CA -2.398 53.412 55.803 0.012 0.000 0.813 707 Q CB 2.096 30.827 28.738 -0.011 0.000 1.428 707 Q HN 0.324 nan 8.270 nan 0.000 0.402 708 P HA 0.011 nan 4.420 nan 0.000 0.267 708 P C -0.715 176.353 177.300 -0.386 0.000 1.200 708 P CA 0.057 63.028 63.100 -0.215 0.000 0.772 708 P CB 0.500 32.094 31.700 -0.178 0.000 0.855 709 D N 3.954 124.009 120.400 -0.576 0.000 2.488 709 D HA -0.025 4.617 4.640 0.004 0.000 0.238 709 D C -0.881 174.753 176.300 -1.111 0.000 1.138 709 D CA -0.785 52.562 54.000 -1.089 0.000 0.873 709 D CB 0.540 40.273 40.800 -1.779 0.000 1.183 709 D HN 0.317 nan 8.370 nan 0.000 0.458 710 P HA -0.170 nan 4.420 nan 0.000 0.216 710 P C 1.431 178.146 177.300 -0.975 0.000 1.150 710 P CA 1.359 63.801 63.100 -1.096 0.000 0.843 710 P CB -0.178 30.521 31.700 -1.668 0.000 0.787 711 W N 0.514 121.334 121.300 -0.799 0.000 2.611 711 W HA 0.060 4.723 4.660 0.004 0.000 0.251 711 W C 1.284 177.818 176.519 0.026 0.000 1.265 711 W CA 0.436 57.656 57.345 -0.209 0.000 1.295 711 W CB -2.056 27.477 29.460 0.122 0.000 1.129 711 W HN -0.141 nan 8.180 nan 0.000 0.630 712 N N 0.194 118.765 118.700 -0.215 0.000 2.373 712 N HA -0.021 4.721 4.740 0.004 0.000 0.181 712 N C 1.452 176.939 175.510 -0.038 0.000 1.082 712 N CA 1.843 54.861 53.050 -0.054 0.000 0.885 712 N CB -0.009 38.377 38.487 -0.168 0.000 0.977 712 N HN 0.497 nan 8.380 nan 0.000 0.462 713 T N -3.900 110.599 114.554 -0.091 0.000 2.954 713 T HA 0.054 4.406 4.350 0.004 0.000 0.252 713 T C 0.582 175.281 174.700 -0.001 0.000 0.983 713 T CA -0.204 61.865 62.100 -0.051 0.000 0.941 713 T CB -0.117 68.689 68.868 -0.103 0.000 1.141 713 T HN 0.045 nan 8.240 nan 0.000 0.500 714 H N 1.771 120.780 119.070 -0.100 0.000 3.001 714 H HA 0.412 4.970 4.556 0.004 0.000 0.334 714 H C -0.558 174.733 175.328 -0.062 0.000 1.034 714 H CA 0.032 56.012 56.048 -0.113 0.000 1.420 714 H CB 0.458 30.129 29.762 -0.152 0.000 1.405 714 H HN 0.083 nan 8.280 nan 0.000 0.593 715 V N 7.241 126.710 119.914 -0.743 0.000 2.348 715 V HA 0.036 4.158 4.120 0.004 0.000 0.270 715 V C -0.312 175.303 176.094 -0.799 0.000 1.037 715 V CA -0.523 61.490 62.300 -0.478 0.000 0.872 715 V CB -0.282 31.377 31.823 -0.273 0.000 1.002 715 V HN 0.728 nan 8.190 nan 0.000 0.464 716 W N 5.472 126.579 121.300 -0.322 0.000 2.216 716 W HA 0.381 5.043 4.660 0.004 0.000 0.326 716 W C 0.745 177.226 176.519 -0.064 0.000 1.319 716 W CA -0.332 56.953 57.345 -0.101 0.000 1.213 716 W CB 0.536 30.034 29.460 0.063 0.000 1.171 716 W HN 0.333 nan 8.180 nan 0.000 0.557 717 K N 0.000 120.521 120.400 0.202 0.000 2.780 717 K HA 0.000 4.323 4.320 0.004 0.000 0.191 717 K CA 0.000 56.357 56.287 0.117 0.000 0.838 717 K CB 0.000 32.541 32.500 0.068 0.000 1.064 717 K HN 0.000 nan 8.250 nan 0.000 0.543