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 2g6k_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 DPWNTHVWKG 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 0.000 176.413 176.300 0.189 0.000 0.893 299 R CA 0.000 56.193 56.100 0.155 0.000 0.921 299 R CB 0.000 30.370 30.300 0.116 0.000 0.687 300 F N 3.186 123.189 119.950 0.089 0.000 2.440 300 F HA 0.421 4.950 4.527 0.004 0.000 0.323 300 F C 0.647 176.509 175.800 0.103 0.000 1.192 300 F CA 0.040 58.113 58.000 0.122 0.000 1.252 300 F CB 0.589 39.628 39.000 0.065 0.000 1.214 300 F HN 0.236 nan 8.300 nan 0.000 0.578 301 L N 1.721 123.105 121.223 0.269 0.000 2.505 301 L HA 0.388 4.730 4.340 0.004 0.000 0.266 301 L C -0.925 176.029 176.870 0.140 0.000 0.954 301 L CA -0.855 54.046 54.840 0.102 0.000 0.852 301 L CB 2.261 44.238 42.059 -0.136 0.000 1.282 301 L HN 0.539 nan 8.230 nan 0.000 0.403 302 K N 2.983 123.440 120.400 0.094 0.000 2.164 302 K HA 0.720 5.042 4.320 0.004 0.000 0.258 302 K C -0.857 175.765 176.600 0.036 0.000 0.951 302 K CA -0.784 55.544 56.287 0.068 0.000 0.844 302 K CB 2.837 35.355 32.500 0.030 0.000 1.099 302 K HN 0.360 nan 8.250 nan 0.000 0.435 303 V N -0.811 119.101 119.914 -0.004 0.000 2.680 303 V HA 0.582 4.704 4.120 0.004 0.000 0.309 303 V C -0.620 175.416 176.094 -0.096 0.000 1.052 303 V CA -0.955 61.335 62.300 -0.016 0.000 0.908 303 V CB 1.603 33.423 31.823 -0.005 0.000 1.001 303 V HN 0.808 nan 8.190 nan 0.000 0.431 304 K N 2.984 123.325 120.400 -0.097 0.000 2.318 304 K HA 0.451 4.773 4.320 0.004 0.000 0.249 304 K C -0.974 175.521 176.600 -0.174 0.000 0.942 304 K CA -0.706 55.437 56.287 -0.240 0.000 0.808 304 K CB 2.007 34.209 32.500 -0.497 0.000 1.189 304 K HN 0.886 nan 8.250 nan 0.000 0.428 305 N N 4.169 122.775 118.700 -0.157 0.000 2.527 305 N HA 0.084 4.827 4.740 0.004 0.000 0.236 305 N C -0.280 175.227 175.510 -0.005 0.000 0.999 305 N CA -0.374 52.692 53.050 0.027 0.000 0.935 305 N CB 0.345 38.862 38.487 0.050 0.000 1.132 305 N HN 0.667 nan 8.380 nan 0.000 0.511 306 W N 2.041 123.412 121.300 0.119 0.000 2.747 306 W HA -0.010 4.652 4.660 0.003 0.000 0.244 306 W C 1.932 178.502 176.519 0.086 0.000 1.270 306 W CA 0.074 57.484 57.345 0.109 0.000 1.333 306 W CB 0.179 29.724 29.460 0.143 0.000 1.139 306 W HN 0.647 nan 8.180 nan 0.000 0.662 307 E N -0.505 119.829 120.200 0.223 0.000 2.251 307 E HA -0.083 4.269 4.350 0.004 0.000 0.194 307 E C 1.870 178.489 176.600 0.032 0.000 0.964 307 E CA 1.515 57.952 56.400 0.061 0.000 0.868 307 E CB 0.188 29.864 29.700 -0.040 0.000 0.828 307 E HN 0.195 nan 8.360 nan 0.000 0.481 308 T N -2.882 111.689 114.554 0.029 0.000 3.040 308 T HA 0.152 4.504 4.350 0.004 0.000 0.266 308 T C 0.248 174.923 174.700 -0.041 0.000 1.005 308 T CA 0.293 62.391 62.100 -0.004 0.000 0.906 308 T CB 0.342 69.211 68.868 0.001 0.000 1.082 308 T HN -0.016 nan 8.240 nan 0.000 0.531 309 D N 0.335 120.688 120.400 -0.078 0.000 3.067 309 D HA -0.129 4.513 4.640 0.004 0.000 0.216 309 D C -0.069 176.143 176.300 -0.147 0.000 1.162 309 D CA 0.586 54.496 54.000 -0.151 0.000 0.960 309 D CB -1.891 38.843 40.800 -0.111 0.000 1.129 309 D HN 0.472 nan 8.370 nan 0.000 0.408 310 V N 0.680 120.529 119.914 -0.110 0.000 2.585 310 V HA 0.162 4.285 4.120 0.004 0.000 0.296 310 V C 0.919 176.928 176.094 -0.141 0.000 1.035 310 V CA -0.034 62.204 62.300 -0.103 0.000 1.084 310 V CB 1.543 33.320 31.823 -0.076 0.000 0.953 310 V HN -0.044 nan 8.190 nan 0.000 0.483 311 V N 7.016 126.850 119.914 -0.134 0.000 2.495 311 V HA 0.532 4.654 4.120 0.004 0.000 0.298 311 V C -0.106 175.907 176.094 -0.135 0.000 1.031 311 V CA -0.509 61.705 62.300 -0.144 0.000 0.871 311 V CB 1.716 33.463 31.823 -0.126 0.000 0.988 311 V HN 0.631 nan 8.190 nan 0.000 0.432 312 L N 3.255 124.364 121.223 -0.190 0.000 2.333 312 L HA 0.720 5.062 4.340 0.004 0.000 0.269 312 L C -0.113 176.738 176.870 -0.032 0.000 1.010 312 L CA -0.487 54.225 54.840 -0.212 0.000 0.818 312 L CB 2.512 44.164 42.059 -0.679 0.000 1.306 312 L HN 0.530 nan 8.230 nan 0.000 0.430 313 T N -0.198 114.463 114.554 0.179 0.000 2.797 313 T HA 0.247 4.600 4.350 0.004 0.000 0.279 313 T C -0.936 174.027 174.700 0.439 0.000 0.991 313 T CA -0.484 61.790 62.100 0.290 0.000 0.979 313 T CB 1.672 70.707 68.868 0.279 0.000 0.943 313 T HN 0.454 nan 8.240 nan 0.000 0.444 314 D N 2.065 122.701 120.400 0.393 0.000 2.349 314 D HA 0.256 4.898 4.640 0.004 0.000 0.232 314 D C 0.775 177.176 176.300 0.169 0.000 1.071 314 D CA -0.406 53.760 54.000 0.277 0.000 0.832 314 D CB 1.643 42.641 40.800 0.329 0.000 1.086 314 D HN 0.645 nan 8.370 nan 0.000 0.504 315 T N 1.008 115.528 114.554 -0.057 0.000 2.971 315 T HA -0.030 4.322 4.350 0.004 0.000 0.252 315 T C 1.883 176.340 174.700 -0.405 0.000 1.022 315 T CA -0.210 61.686 62.100 -0.339 0.000 0.980 315 T CB 0.084 68.689 68.868 -0.438 0.000 1.044 315 T HN 0.247 nan 8.240 nan 0.000 0.501 316 L N 3.269 124.343 121.223 -0.247 0.000 2.127 316 L HA -0.136 4.206 4.340 0.004 0.000 0.211 316 L C 2.618 179.254 176.870 -0.390 0.000 1.089 316 L CA 2.061 56.762 54.840 -0.232 0.000 0.757 316 L CB -0.913 41.092 42.059 -0.090 0.000 0.899 316 L HN 0.600 nan 8.230 nan 0.000 0.434 317 H N -1.099 117.578 119.070 -0.655 0.000 2.518 317 H HA -0.164 4.395 4.556 0.004 0.000 0.292 317 H C 1.956 176.950 175.328 -0.555 0.000 1.068 317 H CA 1.550 56.896 56.048 -1.170 0.000 1.275 317 H CB -0.763 28.302 29.762 -1.161 0.000 1.375 317 H HN 0.455 nan 8.280 nan 0.000 0.563 318 L N 0.476 121.096 121.223 -1.006 0.000 2.191 318 L HA -0.109 4.234 4.340 0.004 0.000 0.212 318 L C 1.918 178.585 176.870 -0.338 0.000 1.103 318 L CA 1.051 55.507 54.840 -0.641 0.000 0.769 318 L CB -0.248 41.456 42.059 -0.592 0.000 0.908 318 L HN 0.080 nan 8.230 nan 0.000 0.438 319 K N -0.041 120.188 120.400 -0.285 0.000 2.458 319 K HA 0.105 4.427 4.320 0.004 0.000 0.194 319 K C 0.673 177.219 176.600 -0.090 0.000 1.024 319 K CA 0.088 56.284 56.287 -0.153 0.000 1.108 319 K CB 0.087 32.518 32.500 -0.115 0.000 0.846 319 K HN 0.044 nan 8.250 nan 0.000 0.518 320 S N 1.318 116.949 115.700 -0.114 0.000 2.474 320 S HA 0.117 4.590 4.470 0.004 0.000 0.276 320 S C 1.189 175.782 174.600 -0.011 0.000 1.227 320 S CA -0.232 57.958 58.200 -0.016 0.000 1.050 320 S CB 0.613 63.814 63.200 0.001 0.000 0.939 320 S HN 0.443 nan 8.310 nan 0.000 0.490 321 T N 3.855 118.416 114.554 0.011 0.000 3.045 321 T HA 0.293 4.645 4.350 0.004 0.000 0.239 321 T C 0.983 175.693 174.700 0.016 0.000 1.008 321 T CA -0.202 61.901 62.100 0.006 0.000 1.143 321 T CB -0.510 68.361 68.868 0.006 0.000 0.894 321 T HN 0.515 nan 8.240 nan 0.000 0.451 322 L N 1.919 123.156 121.223 0.024 0.000 2.492 322 L HA 0.231 4.574 4.340 0.004 0.000 0.280 322 L C 0.667 177.555 176.870 0.029 0.000 1.240 322 L CA -0.021 54.831 54.840 0.021 0.000 0.831 322 L CB 0.125 42.194 42.059 0.016 0.000 1.100 322 L HN 0.359 nan 8.230 nan 0.000 0.505 323 E N -0.422 119.791 120.200 0.022 0.000 2.314 323 E HA 0.115 4.467 4.350 0.004 0.000 0.262 323 E C 0.516 177.135 176.600 0.031 0.000 1.093 323 E CA 0.127 56.543 56.400 0.025 0.000 0.908 323 E CB 1.245 30.956 29.700 0.018 0.000 1.091 323 E HN 0.727 nan 8.360 nan 0.000 0.425 324 T N -2.165 112.410 114.554 0.035 0.000 3.034 324 T HA 0.255 4.607 4.350 0.004 0.000 0.248 324 T C 1.331 176.051 174.700 0.033 0.000 1.040 324 T CA 0.499 62.623 62.100 0.039 0.000 1.107 324 T CB 0.346 69.245 68.868 0.052 0.000 0.932 324 T HN 0.745 nan 8.240 nan 0.000 0.474 325 G N 0.357 109.175 108.800 0.030 0.000 2.253 325 G HA2 -0.191 3.771 3.960 0.004 0.000 0.209 325 G HA3 -0.191 3.771 3.960 0.004 0.000 0.209 325 G C 0.266 175.184 174.900 0.030 0.000 0.997 325 G CA -0.234 44.885 45.100 0.031 0.000 0.640 325 G HN 0.753 nan 8.290 nan 0.000 0.496 326 C N 1.476 120.793 119.300 0.028 0.000 2.347 326 C HA 0.937 5.399 4.460 0.004 0.000 0.366 326 C C 1.070 176.065 174.990 0.008 0.000 1.241 326 C CA 0.550 59.582 59.018 0.024 0.000 2.360 326 C CB 1.027 28.783 27.740 0.026 0.000 2.290 326 C HN 0.996 nan 8.230 nan 0.000 0.587 327 T N -1.476 113.077 114.554 -0.002 0.000 2.669 327 T HA 0.411 4.764 4.350 0.004 0.000 0.283 327 T C 0.171 174.832 174.700 -0.065 0.000 1.019 327 T CA -0.395 61.680 62.100 -0.042 0.000 1.039 327 T CB 0.957 69.796 68.868 -0.048 0.000 1.374 327 T HN 0.451 nan 8.240 nan 0.000 0.523 328 E N -0.507 119.590 120.200 -0.171 0.000 2.358 328 E HA 0.107 4.459 4.350 0.004 0.000 0.195 328 E C 1.274 177.841 176.600 -0.057 0.000 1.010 328 E CA 1.019 57.321 56.400 -0.163 0.000 0.856 328 E CB -0.321 29.215 29.700 -0.275 0.000 0.795 328 E HN 0.794 nan 8.360 nan 0.000 0.504 329 H N -1.248 117.827 119.070 0.009 0.000 2.705 329 H HA 0.424 4.982 4.556 0.004 0.000 0.269 329 H C 0.121 175.453 175.328 0.007 0.000 0.998 329 H CA -0.248 55.805 56.048 0.007 0.000 1.193 329 H CB 1.450 31.216 29.762 0.008 0.000 1.485 329 H HN 0.002 nan 8.280 nan 0.000 0.521 330 I N 0.279 120.914 120.570 0.108 0.000 2.775 330 I HA 0.244 4.417 4.170 0.004 0.000 0.295 330 I C -1.549 174.594 176.117 0.043 0.000 1.287 330 I CA -0.971 60.370 61.300 0.069 0.000 1.029 330 I CB 2.209 40.249 38.000 0.066 0.000 1.282 330 I HN 0.067 nan 8.210 nan 0.000 0.426 331 C N 7.639 126.960 119.300 0.035 0.000 2.322 331 C HA 0.564 5.027 4.460 0.004 0.000 0.324 331 C C 0.645 175.657 174.990 0.036 0.000 1.284 331 C CA -0.516 58.520 59.018 0.029 0.000 1.606 331 C CB 0.705 28.455 27.740 0.017 0.000 2.251 331 C HN 0.823 nan 8.230 nan 0.000 0.502 332 M N 4.713 124.338 119.600 0.042 0.000 2.673 332 M HA 0.194 4.676 4.480 0.004 0.000 0.334 332 M C 1.793 178.131 176.300 0.064 0.000 1.211 332 M CA 0.056 55.386 55.300 0.051 0.000 0.962 332 M CB 0.078 32.707 32.600 0.049 0.000 1.343 332 M HN 1.001 nan 8.290 nan 0.000 0.511 333 G N 1.298 110.135 108.800 0.062 0.000 2.499 333 G HA2 -0.215 3.748 3.960 0.004 0.000 0.221 333 G HA3 -0.215 3.748 3.960 0.004 0.000 0.221 333 G C 1.375 176.348 174.900 0.123 0.000 1.109 333 G CA 1.505 46.654 45.100 0.083 0.000 0.749 333 G HN 0.582 nan 8.290 nan 0.000 0.568 334 S N -0.619 115.149 115.700 0.114 0.000 2.568 334 S HA 0.400 4.872 4.470 0.004 0.000 0.232 334 S C 0.465 175.152 174.600 0.145 0.000 0.975 334 S CA -0.644 57.644 58.200 0.146 0.000 0.949 334 S CB 0.207 63.475 63.200 0.115 0.000 0.829 334 S HN -0.018 nan 8.310 nan 0.000 0.479 335 I N 2.539 123.183 120.570 0.125 0.000 2.352 335 I HA 0.267 4.440 4.170 0.004 0.000 0.290 335 I C 1.462 177.669 176.117 0.149 0.000 1.036 335 I CA -0.246 61.123 61.300 0.114 0.000 1.336 335 I CB 0.718 38.767 38.000 0.083 0.000 1.407 335 I HN 0.304 nan 8.210 nan 0.000 0.497 336 M N 6.761 126.460 119.600 0.166 0.000 2.082 336 M HA -0.117 4.366 4.480 0.004 0.000 0.258 336 M C 0.303 176.703 176.300 0.168 0.000 1.071 336 M CA 2.141 57.567 55.300 0.209 0.000 1.103 336 M CB 0.118 32.812 32.600 0.157 0.000 1.307 336 M HN 0.439 nan 8.290 nan 0.000 0.409 337 L N 0.064 121.348 121.223 0.101 0.000 2.433 337 L HA 0.440 4.783 4.340 0.004 0.000 0.256 337 L C -2.184 174.735 176.870 0.082 0.000 1.063 337 L CA -1.928 52.975 54.840 0.105 0.000 0.922 337 L CB 0.116 42.185 42.059 0.017 0.000 1.238 337 L HN 0.070 nan 8.230 nan 0.000 0.466 349 R N 2.887 123.386 120.500 -0.001 0.000 2.679 349 R HA 0.613 4.956 4.340 0.004 0.000 0.269 349 R C 0.216 176.528 176.300 0.020 0.000 1.076 349 R CA 0.385 56.490 56.100 0.009 0.000 1.160 349 R CB 1.250 31.556 30.300 0.010 0.000 1.054 349 R HN 0.925 nan 8.270 nan 0.000 0.507 350 T N -2.179 112.391 114.554 0.027 0.000 2.940 350 T HA 0.253 4.605 4.350 0.004 0.000 0.288 350 T C 0.936 175.664 174.700 0.046 0.000 1.033 350 T CA -1.039 61.080 62.100 0.031 0.000 1.033 350 T CB 1.778 70.661 68.868 0.025 0.000 1.079 350 T HN 0.447 nan 8.240 nan 0.000 0.496 351 K N 0.599 121.027 120.400 0.047 0.000 2.059 351 K HA -0.230 4.092 4.320 0.004 0.000 0.212 351 K C 1.786 178.427 176.600 0.068 0.000 1.050 351 K CA 2.177 58.501 56.287 0.061 0.000 0.927 351 K CB -0.468 32.056 32.500 0.040 0.000 0.714 351 K HN 0.818 nan 8.250 nan 0.000 0.447 352 D N 1.116 121.545 120.400 0.047 0.000 2.149 352 D HA -0.219 4.423 4.640 0.004 0.000 0.194 352 D C 1.990 178.327 176.300 0.062 0.000 1.001 352 D CA 1.880 55.907 54.000 0.046 0.000 0.849 352 D CB 0.065 40.883 40.800 0.030 0.000 0.939 352 D HN 0.432 nan 8.370 nan 0.000 0.449 353 Q N -1.060 118.775 119.800 0.057 0.000 2.391 353 Q HA 0.024 4.366 4.340 0.004 0.000 0.211 353 Q C 2.190 178.230 176.000 0.066 0.000 0.908 353 Q CA 0.008 55.844 55.803 0.055 0.000 0.920 353 Q CB -0.245 28.515 28.738 0.037 0.000 1.056 353 Q HN 0.313 nan 8.270 nan 0.000 0.523 354 L N 0.774 122.048 121.223 0.085 0.000 1.988 354 L HA -0.040 4.303 4.340 0.004 0.000 0.207 354 L C 2.214 179.136 176.870 0.086 0.000 1.071 354 L CA 1.639 56.538 54.840 0.098 0.000 0.744 354 L CB -0.831 41.305 42.059 0.128 0.000 0.893 354 L HN 0.183 nan 8.230 nan 0.000 0.433 355 F N 1.590 121.534 119.950 -0.009 0.000 2.120 355 F HA -0.155 4.374 4.527 0.004 0.000 0.300 355 F C -0.564 175.222 175.800 -0.024 0.000 1.095 355 F CA 1.986 59.955 58.000 -0.052 0.000 1.249 355 F CB -1.510 37.455 39.000 -0.058 0.000 0.995 355 F HN 0.210 nan 8.300 nan 0.000 0.480 356 P HA -0.189 nan 4.420 nan 0.000 0.217 356 P C 2.102 179.348 177.300 -0.091 0.000 1.150 356 P CA 1.684 64.767 63.100 -0.027 0.000 0.832 356 P CB -0.236 31.500 31.700 0.060 0.000 0.787 357 L N -0.598 120.598 121.223 -0.045 0.000 2.056 357 L HA -0.124 4.218 4.340 0.004 0.000 0.207 357 L C 2.803 179.673 176.870 -0.001 0.000 1.078 357 L CA 1.567 56.406 54.840 -0.002 0.000 0.749 357 L CB -1.189 40.887 42.059 0.027 0.000 0.901 357 L HN -0.049 nan 8.230 nan 0.000 0.433 358 A N 0.190 122.939 122.820 -0.119 0.000 1.877 358 A HA -0.250 4.072 4.320 0.004 0.000 0.216 358 A C 2.398 179.865 177.584 -0.194 0.000 1.186 358 A CA 1.939 53.884 52.037 -0.153 0.000 0.620 358 A CB -0.433 18.219 19.000 -0.580 0.000 0.822 358 A HN 0.321 nan 8.150 nan 0.000 0.443 359 K N 0.006 120.122 120.400 -0.473 0.000 2.026 359 K HA -0.205 4.117 4.320 0.004 0.000 0.208 359 K C 1.895 178.455 176.600 -0.068 0.000 1.048 359 K CA 1.730 57.812 56.287 -0.341 0.000 0.929 359 K CB -0.230 32.015 32.500 -0.425 0.000 0.713 359 K HN 0.643 nan 8.250 nan 0.000 0.439 360 E N -0.127 120.062 120.200 -0.019 0.000 2.058 360 E HA -0.230 4.122 4.350 0.004 0.000 0.194 360 E C 1.944 178.598 176.600 0.090 0.000 0.997 360 E CA 1.437 57.868 56.400 0.051 0.000 0.801 360 E CB -0.327 29.408 29.700 0.059 0.000 0.746 360 E HN 0.324 nan 8.360 nan 0.000 0.450 361 F N 1.849 121.809 119.950 0.016 0.000 2.075 361 F HA -0.170 4.359 4.527 0.004 0.000 0.297 361 F C 2.021 177.878 175.800 0.096 0.000 1.113 361 F CA 1.380 59.420 58.000 0.067 0.000 1.218 361 F CB -0.336 38.711 39.000 0.080 0.000 0.984 361 F HN -0.113 nan 8.300 nan 0.000 0.472 362 L N -0.016 121.124 121.223 -0.140 0.000 2.079 362 L HA -0.234 4.109 4.340 0.004 0.000 0.210 362 L C 2.138 178.980 176.870 -0.047 0.000 1.081 362 L CA 1.456 56.238 54.840 -0.097 0.000 0.752 362 L CB -0.922 41.198 42.059 0.102 0.000 0.896 362 L HN 0.113 nan 8.230 nan 0.000 0.433 363 D N -0.201 120.217 120.400 0.030 0.000 2.117 363 D HA -0.189 4.453 4.640 0.004 0.000 0.197 363 D C 2.331 178.646 176.300 0.025 0.000 0.987 363 D CA 1.113 55.194 54.000 0.134 0.000 0.829 363 D CB -0.106 40.865 40.800 0.285 0.000 0.961 363 D HN 0.383 nan 8.370 nan 0.000 0.460 364 Q N -0.909 118.835 119.800 -0.094 0.000 2.079 364 Q HA -0.168 4.174 4.340 0.004 0.000 0.200 364 Q C 1.995 177.780 176.000 -0.358 0.000 0.974 364 Q CA 0.984 56.698 55.803 -0.147 0.000 0.840 364 Q CB -0.202 28.494 28.738 -0.070 0.000 0.898 364 Q HN 0.395 nan 8.270 nan 0.000 0.430 365 Y N -0.230 119.613 120.300 -0.763 0.000 2.163 365 Y HA -0.271 4.281 4.550 0.004 0.000 0.288 365 Y C 1.586 177.006 175.900 -0.801 0.000 1.136 365 Y CA 1.485 58.867 58.100 -1.196 0.000 1.147 365 Y CB -0.369 37.320 38.460 -1.284 0.000 0.987 365 Y HN 0.079 nan 8.280 nan 0.000 0.509 366 Y N -0.209 119.651 120.300 -0.733 0.000 2.352 366 Y HA -0.178 4.374 4.550 0.004 0.000 0.292 366 Y C 2.728 178.366 175.900 -0.437 0.000 1.136 366 Y CA 1.625 59.302 58.100 -0.705 0.000 1.227 366 Y CB -0.340 37.589 38.460 -0.885 0.000 0.991 366 Y HN 0.119 nan 8.280 nan 0.000 0.545 367 S N -0.792 114.805 115.700 -0.170 0.000 2.371 367 S HA -0.186 4.286 4.470 0.004 0.000 0.224 367 S C 2.271 176.758 174.600 -0.189 0.000 1.029 367 S CA 1.229 59.376 58.200 -0.088 0.000 0.978 367 S CB -0.543 62.599 63.200 -0.097 0.000 0.833 367 S HN 0.633 nan 8.310 nan 0.000 0.466 368 S N 2.732 118.251 115.700 -0.302 0.000 2.400 368 S HA -0.088 4.384 4.470 0.004 0.000 0.232 368 S C 1.687 176.131 174.600 -0.261 0.000 1.025 368 S CA 1.238 59.303 58.200 -0.226 0.000 0.993 368 S CB -0.884 62.192 63.200 -0.207 0.000 0.808 368 S HN 0.733 nan 8.310 nan 0.000 0.478 369 I N -3.006 117.289 120.570 -0.458 0.000 3.812 369 I HA 0.356 4.528 4.170 0.004 0.000 0.320 369 I C -0.297 175.690 176.117 -0.216 0.000 1.276 369 I CA -0.385 60.688 61.300 -0.377 0.000 1.164 369 I CB -0.215 37.421 38.000 -0.608 0.000 1.009 369 I HN -0.106 nan 8.210 nan 0.000 0.431 370 K N 2.197 122.504 120.400 -0.154 0.000 3.096 370 K HA -0.144 4.178 4.320 0.004 0.000 0.266 370 K C -0.091 176.500 176.600 -0.016 0.000 1.043 370 K CA 0.466 56.717 56.287 -0.060 0.000 0.758 370 K CB -1.577 30.895 32.500 -0.047 0.000 1.260 370 K HN 0.573 nan 8.250 nan 0.000 0.481 371 R N -0.280 120.225 120.500 0.008 0.000 2.642 371 R HA 0.181 4.523 4.340 0.004 0.000 0.435 371 R C 0.038 176.425 176.300 0.145 0.000 1.046 371 R CA -0.492 55.663 56.100 0.092 0.000 1.103 371 R CB -0.060 30.328 30.300 0.145 0.000 1.425 371 R HN 0.149 nan 8.270 nan 0.000 0.586 372 F N 1.225 121.174 119.950 -0.001 0.000 2.529 372 F HA 0.267 4.796 4.527 0.004 0.000 0.365 372 F C 1.491 177.374 175.800 0.138 0.000 1.102 372 F CA 1.801 59.824 58.000 0.039 0.000 1.271 372 F CB 0.764 39.759 39.000 -0.007 0.000 1.120 372 F HN 0.553 nan 8.300 nan 0.000 0.579 373 G N 3.127 111.743 108.800 -0.307 0.000 2.189 373 G HA2 -0.320 3.642 3.960 0.004 0.000 0.267 373 G HA3 -0.320 3.642 3.960 0.004 0.000 0.267 373 G C 0.373 175.193 174.900 -0.133 0.000 0.975 373 G CA 0.451 45.387 45.100 -0.275 0.000 0.644 373 G HN 1.163 nan 8.290 nan 0.000 0.537 374 S N -0.669 114.995 115.700 -0.060 0.000 2.606 374 S HA 0.434 4.906 4.470 0.004 0.000 0.257 374 S C 1.407 175.945 174.600 -0.102 0.000 1.327 374 S CA 0.662 58.837 58.200 -0.042 0.000 0.984 374 S CB 1.413 64.625 63.200 0.020 0.000 0.941 374 S HN 0.538 nan 8.310 nan 0.000 0.576 375 K N 0.216 120.576 120.400 -0.068 0.000 2.103 375 K HA -0.008 4.315 4.320 0.004 0.000 0.204 375 K C 2.212 178.758 176.600 -0.090 0.000 1.052 375 K CA 1.010 57.248 56.287 -0.082 0.000 0.945 375 K CB -0.848 31.625 32.500 -0.046 0.000 0.722 375 K HN 0.722 nan 8.250 nan 0.000 0.443 376 A N 0.672 123.464 122.820 -0.046 0.000 1.933 376 A HA -0.234 4.088 4.320 0.004 0.000 0.218 376 A C 2.042 179.504 177.584 -0.205 0.000 1.175 376 A CA 1.774 53.806 52.037 -0.008 0.000 0.628 376 A CB -0.950 18.138 19.000 0.146 0.000 0.814 376 A HN 0.635 nan 8.150 nan 0.000 0.444 377 H N -1.416 117.275 119.070 -0.631 0.000 2.321 377 H HA -0.110 4.448 4.556 0.004 0.000 0.300 377 H C 2.046 176.998 175.328 -0.626 0.000 1.087 377 H CA 1.461 56.781 56.048 -1.214 0.000 1.319 377 H CB -0.059 29.082 29.762 -1.035 0.000 1.379 377 H HN 0.319 nan 8.280 nan 0.000 0.501 378 M N 0.914 120.244 119.600 -0.449 0.000 2.117 378 M HA -0.147 4.335 4.480 0.004 0.000 0.262 378 M C 1.677 177.849 176.300 -0.213 0.000 1.065 378 M CA 1.166 56.238 55.300 -0.380 0.000 1.114 378 M CB -0.804 31.623 32.600 -0.288 0.000 1.361 378 M HN 0.329 nan 8.290 nan 0.000 0.408 379 D N -0.252 120.058 120.400 -0.150 0.000 2.117 379 D HA -0.157 4.485 4.640 0.004 0.000 0.197 379 D C 2.097 178.372 176.300 -0.041 0.000 0.987 379 D CA 1.109 55.064 54.000 -0.075 0.000 0.829 379 D CB -0.304 40.472 40.800 -0.040 0.000 0.961 379 D HN 0.142 nan 8.370 nan 0.000 0.460 380 R N 0.741 121.213 120.500 -0.046 0.000 2.073 380 R HA -0.023 4.319 4.340 0.004 0.000 0.234 380 R C 2.300 178.619 176.300 0.032 0.000 1.134 380 R CA 0.977 57.097 56.100 0.034 0.000 0.952 380 R CB -0.875 29.491 30.300 0.111 0.000 0.850 380 R HN 0.188 nan 8.270 nan 0.000 0.433 381 L N 0.203 121.414 121.223 -0.020 0.000 2.012 381 L HA -0.181 4.161 4.340 0.004 0.000 0.210 381 L C 2.594 179.537 176.870 0.123 0.000 1.073 381 L CA 2.090 56.959 54.840 0.048 0.000 0.748 381 L CB -0.575 41.463 42.059 -0.036 0.000 0.891 381 L HN 0.402 nan 8.230 nan 0.000 0.431 382 E N 0.090 120.298 120.200 0.014 0.000 2.058 382 E HA -0.301 4.051 4.350 0.004 0.000 0.194 382 E C 2.119 178.722 176.600 0.006 0.000 0.997 382 E CA 1.565 57.956 56.400 -0.015 0.000 0.801 382 E CB 0.010 29.680 29.700 -0.049 0.000 0.746 382 E HN 0.438 nan 8.360 nan 0.000 0.450 383 E N -0.170 120.044 120.200 0.024 0.000 2.051 383 E HA -0.183 4.169 4.350 0.004 0.000 0.192 383 E C 2.127 178.764 176.600 0.062 0.000 0.991 383 E CA 1.493 57.917 56.400 0.039 0.000 0.799 383 E CB 0.110 29.841 29.700 0.052 0.000 0.748 383 E HN 0.173 nan 8.360 nan 0.000 0.449 384 V N 1.775 121.736 119.914 0.079 0.000 2.295 384 V HA -0.293 3.830 4.120 0.004 0.000 0.246 384 V C 2.377 178.539 176.094 0.113 0.000 1.049 384 V CA 2.140 64.468 62.300 0.047 0.000 1.024 384 V CB -0.916 30.833 31.823 -0.123 0.000 0.648 384 V HN 0.432 nan 8.190 nan 0.000 0.447 385 N N 0.048 118.879 118.700 0.219 0.000 2.036 385 N HA -0.264 4.478 4.740 0.004 0.000 0.195 385 N C 1.943 177.405 175.510 -0.080 0.000 1.037 385 N CA 1.724 54.748 53.050 -0.042 0.000 0.855 385 N CB -0.042 38.204 38.487 -0.402 0.000 1.033 385 N HN 0.501 nan 8.380 nan 0.000 0.423 386 K N 0.662 121.034 120.400 -0.046 0.000 2.026 386 K HA -0.190 4.132 4.320 0.004 0.000 0.208 386 K C 2.022 178.627 176.600 0.007 0.000 1.048 386 K CA 1.291 57.559 56.287 -0.033 0.000 0.929 386 K CB -0.186 32.302 32.500 -0.020 0.000 0.713 386 K HN 0.325 nan 8.250 nan 0.000 0.439 387 E N 1.112 121.339 120.200 0.045 0.000 2.110 387 E HA -0.192 4.160 4.350 0.004 0.000 0.193 387 E C 1.945 178.599 176.600 0.090 0.000 0.988 387 E CA 0.975 57.421 56.400 0.078 0.000 0.804 387 E CB 0.023 29.798 29.700 0.126 0.000 0.745 387 E HN 0.250 nan 8.360 nan 0.000 0.458 388 I N 1.355 121.982 120.570 0.097 0.000 2.133 388 I HA -0.285 3.888 4.170 0.004 0.000 0.238 388 I C 2.593 178.744 176.117 0.057 0.000 1.074 388 I CA 1.729 63.095 61.300 0.109 0.000 1.342 388 I CB -0.499 37.584 38.000 0.139 0.000 1.053 388 I HN 0.266 nan 8.210 nan 0.000 0.404 389 E N 0.321 120.529 120.200 0.012 0.000 2.160 389 E HA -0.254 4.098 4.350 0.004 0.000 0.195 389 E C 2.135 178.737 176.600 0.003 0.000 0.991 389 E CA 1.753 58.147 56.400 -0.010 0.000 0.810 389 E CB -0.358 29.312 29.700 -0.049 0.000 0.742 389 E HN 0.328 nan 8.360 nan 0.000 0.466 390 S N 0.303 116.009 115.700 0.011 0.000 2.345 390 S HA -0.111 4.361 4.470 0.004 0.000 0.219 390 S C 2.118 176.732 174.600 0.023 0.000 1.031 390 S CA 1.829 60.037 58.200 0.015 0.000 0.984 390 S CB -0.356 62.855 63.200 0.018 0.000 0.874 390 S HN 0.592 nan 8.310 nan 0.000 0.451 391 T N -3.277 111.300 114.554 0.038 0.000 3.040 391 T HA 0.415 4.767 4.350 0.004 0.000 0.266 391 T C 0.698 175.423 174.700 0.041 0.000 1.005 391 T CA 0.811 62.932 62.100 0.037 0.000 0.906 391 T CB 0.167 69.061 68.868 0.043 0.000 1.082 391 T HN 0.250 nan 8.240 nan 0.000 0.531 392 S N -0.567 115.163 115.700 0.051 0.000 2.857 392 S HA -0.159 4.313 4.470 0.004 0.000 0.268 392 S C 0.342 174.992 174.600 0.084 0.000 1.297 392 S CA 1.555 59.788 58.200 0.056 0.000 1.280 392 S CB -1.696 61.524 63.200 0.034 0.000 1.562 392 S HN 1.013 nan 8.310 nan 0.000 0.661 393 T N -1.239 113.382 114.554 0.111 0.000 2.606 393 T HA 0.714 5.066 4.350 0.004 0.000 0.289 393 T C -2.048 172.822 174.700 0.283 0.000 1.113 393 T CA 0.154 62.350 62.100 0.160 0.000 1.106 393 T CB 1.470 70.364 68.868 0.043 0.000 1.611 393 T HN 0.867 nan 8.240 nan 0.000 0.471 394 Y N -0.548 119.760 120.300 0.014 0.000 2.662 394 Y HA 0.723 5.275 4.550 0.004 0.000 0.334 394 Y C -1.752 174.163 175.900 0.025 0.000 1.185 394 Y CA -1.266 56.853 58.100 0.032 0.000 1.074 394 Y CB 0.843 39.339 38.460 0.061 0.000 1.330 394 Y HN 0.389 nan 8.280 nan 0.000 0.458 395 Q N 2.883 122.696 119.800 0.020 0.000 2.282 395 Q HA 0.498 4.840 4.340 0.004 0.000 0.260 395 Q C -0.812 175.192 176.000 0.007 0.000 0.964 395 Q CA -0.781 54.985 55.803 -0.062 0.000 0.880 395 Q CB 2.663 31.411 28.738 0.017 0.000 1.286 395 Q HN 0.814 nan 8.270 nan 0.000 0.445 396 L N 2.037 123.226 121.223 -0.057 0.000 2.417 396 L HA 0.241 4.583 4.340 0.004 0.000 0.268 396 L C 0.857 177.744 176.870 0.028 0.000 1.158 396 L CA -0.457 54.400 54.840 0.029 0.000 0.819 396 L CB 0.370 42.420 42.059 -0.016 0.000 1.112 396 L HN 0.213 nan 8.230 nan 0.000 0.458 397 K N 1.284 121.702 120.400 0.030 0.000 2.138 397 K HA 0.058 4.380 4.320 0.004 0.000 0.251 397 K C 0.438 177.017 176.600 -0.036 0.000 1.015 397 K CA -0.362 55.926 56.287 0.002 0.000 0.917 397 K CB 0.667 33.163 32.500 -0.007 0.000 1.021 397 K HN 0.448 nan 8.250 nan 0.000 0.485 398 D N 0.555 120.937 120.400 -0.030 0.000 2.123 398 D HA -0.162 4.480 4.640 0.004 0.000 0.196 398 D C 1.707 177.979 176.300 -0.046 0.000 0.992 398 D CA 2.171 56.145 54.000 -0.043 0.000 0.833 398 D CB -0.319 40.465 40.800 -0.026 0.000 0.954 398 D HN 0.742 nan 8.370 nan 0.000 0.455 399 T N -0.871 113.658 114.554 -0.042 0.000 2.720 399 T HA -0.171 4.181 4.350 0.004 0.000 0.268 399 T C 1.761 176.400 174.700 -0.102 0.000 1.037 399 T CA 1.278 63.363 62.100 -0.026 0.000 1.144 399 T CB -0.461 68.415 68.868 0.012 0.000 0.864 399 T HN 0.252 nan 8.240 nan 0.000 0.444 400 E N 0.914 120.948 120.200 -0.276 0.000 2.106 400 E HA 0.019 4.371 4.350 0.004 0.000 0.192 400 E C 2.133 178.776 176.600 0.072 0.000 0.984 400 E CA 0.849 57.075 56.400 -0.291 0.000 0.806 400 E CB -0.307 29.278 29.700 -0.192 0.000 0.750 400 E HN 0.331 nan 8.360 nan 0.000 0.458 401 L N 1.180 122.386 121.223 -0.028 0.000 2.017 401 L HA -0.159 4.183 4.340 0.004 0.000 0.208 401 L C 2.092 178.928 176.870 -0.056 0.000 1.073 401 L CA 1.516 56.295 54.840 -0.102 0.000 0.745 401 L CB -0.176 41.774 42.059 -0.182 0.000 0.894 401 L HN 0.098 nan 8.230 nan 0.000 0.432 402 I N -1.629 118.938 120.570 -0.006 0.000 2.142 402 I HA -0.356 3.817 4.170 0.004 0.000 0.240 402 I C 2.427 178.630 176.117 0.143 0.000 1.078 402 I CA 1.866 63.183 61.300 0.029 0.000 1.343 402 I CB -0.599 37.422 38.000 0.036 0.000 1.046 402 I HN 0.357 nan 8.210 nan 0.000 0.405 403 Y N 1.843 122.223 120.300 0.132 0.000 2.165 403 Y HA -0.224 4.329 4.550 0.004 0.000 0.286 403 Y C 2.391 178.489 175.900 0.331 0.000 1.155 403 Y CA 1.722 59.990 58.100 0.281 0.000 1.164 403 Y CB -0.803 37.835 38.460 0.296 0.000 0.978 403 Y HN 0.089 nan 8.280 nan 0.000 0.513 404 G N -0.187 108.782 108.800 0.282 0.000 2.418 404 G HA2 -0.265 3.697 3.960 0.004 0.000 0.217 404 G HA3 -0.265 3.697 3.960 0.004 0.000 0.217 404 G C 1.810 176.670 174.900 -0.067 0.000 1.158 404 G CA 1.038 46.203 45.100 0.107 0.000 0.771 404 G HN 0.627 nan 8.290 nan 0.000 0.545 405 A N 0.820 123.596 122.820 -0.073 0.000 1.902 405 A HA 0.008 4.330 4.320 0.004 0.000 0.217 405 A C 2.308 179.930 177.584 0.063 0.000 1.181 405 A CA 1.935 53.926 52.037 -0.076 0.000 0.623 405 A CB -0.349 18.612 19.000 -0.064 0.000 0.818 405 A HN 0.372 nan 8.150 nan 0.000 0.443 406 K N -1.372 119.104 120.400 0.128 0.000 2.097 406 K HA -0.166 4.157 4.320 0.004 0.000 0.206 406 K C 1.912 178.565 176.600 0.087 0.000 1.049 406 K CA 1.721 58.163 56.287 0.259 0.000 0.933 406 K CB -0.293 32.396 32.500 0.315 0.000 0.717 406 K HN 0.642 nan 8.250 nan 0.000 0.442 407 H N -0.127 118.861 119.070 -0.138 0.000 2.470 407 H HA 0.065 4.623 4.556 0.004 0.000 0.289 407 H C 1.869 177.063 175.328 -0.223 0.000 1.033 407 H CA 1.075 56.931 56.048 -0.320 0.000 1.331 407 H CB 0.014 29.496 29.762 -0.467 0.000 1.414 407 H HN 0.243 nan 8.280 nan 0.000 0.545 408 A N 0.368 123.114 122.820 -0.122 0.000 1.902 408 A HA -0.197 4.125 4.320 0.004 0.000 0.217 408 A C 2.025 179.645 177.584 0.059 0.000 1.181 408 A CA 1.395 53.277 52.037 -0.257 0.000 0.623 408 A CB -0.924 17.572 19.000 -0.839 0.000 0.818 408 A HN 0.590 nan 8.150 nan 0.000 0.443 409 W N 0.988 122.303 121.300 0.025 0.000 2.355 409 W HA -0.127 4.535 4.660 0.004 0.000 0.309 409 W C 2.349 178.810 176.519 -0.097 0.000 1.206 409 W CA 1.515 58.892 57.345 0.053 0.000 1.284 409 W CB -0.724 28.759 29.460 0.039 0.000 1.145 409 W HN 0.377 nan 8.180 nan 0.000 0.502 410 R N 0.325 120.694 120.500 -0.218 0.000 2.105 410 R HA -0.193 4.149 4.340 0.004 0.000 0.239 410 R C 1.580 177.669 176.300 -0.352 0.000 1.135 410 R CA 1.904 57.614 56.100 -0.650 0.000 0.967 410 R CB -0.511 28.939 30.300 -1.416 0.000 0.861 410 R HN 0.078 nan 8.270 nan 0.000 0.442 411 N N 0.172 118.745 118.700 -0.211 0.000 2.412 411 N HA 0.028 4.770 4.740 0.004 0.000 0.184 411 N C -0.424 175.039 175.510 -0.078 0.000 1.101 411 N CA 0.642 53.607 53.050 -0.143 0.000 0.881 411 N CB 0.543 38.961 38.487 -0.115 0.000 0.969 411 N HN 0.165 nan 8.380 nan 0.000 0.459 412 A N 1.192 124.017 122.820 0.009 0.000 2.541 412 A HA 0.148 4.470 4.320 0.004 0.000 0.293 412 A C 1.457 179.031 177.584 -0.016 0.000 1.307 412 A CA -0.137 51.913 52.037 0.022 0.000 0.978 412 A CB -0.251 18.816 19.000 0.112 0.000 1.111 412 A HN 0.283 nan 8.150 nan 0.000 0.535 413 S N 2.751 118.401 115.700 -0.082 0.000 2.442 413 S HA -0.179 4.293 4.470 0.004 0.000 0.236 413 S C 1.462 176.024 174.600 -0.064 0.000 1.007 413 S CA 1.239 59.395 58.200 -0.074 0.000 0.965 413 S CB -0.224 62.899 63.200 -0.129 0.000 0.773 413 S HN 0.762 nan 8.310 nan 0.000 0.504 414 R N -0.366 120.062 120.500 -0.121 0.000 2.317 414 R HA 0.267 4.609 4.340 0.004 0.000 0.208 414 R C 0.187 176.501 176.300 0.022 0.000 0.914 414 R CA 0.035 56.081 56.100 -0.089 0.000 1.060 414 R CB -0.144 29.907 30.300 -0.415 0.000 1.015 414 R HN 0.441 nan 8.270 nan 0.000 0.498 415 C N 0.432 119.736 119.300 0.008 0.000 2.285 415 C HA 0.249 4.711 4.460 0.004 0.000 0.335 415 C C 1.830 176.804 174.990 -0.027 0.000 1.267 415 C CA -0.674 58.375 59.018 0.053 0.000 1.762 415 C CB 0.755 28.588 27.740 0.154 0.000 2.365 415 C HN 0.262 nan 8.230 nan 0.000 0.527 416 V N 5.941 125.793 119.914 -0.102 0.000 3.541 416 V HA 0.204 4.326 4.120 0.004 0.000 0.267 416 V C 1.832 177.975 176.094 0.081 0.000 1.213 416 V CA 2.072 64.230 62.300 -0.237 0.000 1.149 416 V CB -0.071 31.610 31.823 -0.237 0.000 0.822 416 V HN 1.092 nan 8.190 nan 0.000 0.462 417 G N -0.675 108.194 108.800 0.114 0.000 3.141 417 G HA2 -0.004 3.958 3.960 0.004 0.000 0.218 417 G HA3 -0.004 3.958 3.960 0.004 0.000 0.218 417 G C 1.317 176.271 174.900 0.089 0.000 1.170 417 G CA -0.272 44.903 45.100 0.125 0.000 0.769 417 G HN 0.439 nan 8.290 nan 0.000 0.546 418 R N -0.136 120.378 120.500 0.024 0.000 2.355 418 R HA 0.052 4.395 4.340 0.004 0.000 0.219 418 R C 2.025 177.842 176.300 -0.804 0.000 1.107 418 R CA 0.306 56.155 56.100 -0.418 0.000 1.021 418 R CB -0.242 29.931 30.300 -0.212 0.000 0.852 418 R HN 0.441 nan 8.270 nan 0.000 0.475 419 I N 1.004 121.191 120.570 -0.638 0.000 2.567 419 I HA -0.251 3.921 4.170 0.004 0.000 0.257 419 I C 1.245 177.158 176.117 -0.339 0.000 1.184 419 I CA 1.303 62.285 61.300 -0.531 0.000 1.451 419 I CB 0.141 38.072 38.000 -0.115 0.000 1.089 419 I HN 0.216 nan 8.210 nan 0.000 0.441 420 Q N 0.490 120.067 119.800 -0.371 0.000 2.360 420 Q HA -0.099 4.244 4.340 0.004 0.000 0.202 420 Q C 1.619 177.142 176.000 -0.796 0.000 0.915 420 Q CA 0.334 55.926 55.803 -0.351 0.000 0.943 420 Q CB -0.208 28.516 28.738 -0.024 0.000 1.064 420 Q HN 0.781 nan 8.270 nan 0.000 0.511 421 W N 1.465 122.002 121.300 -1.272 0.000 2.308 421 W HA -0.250 4.413 4.660 0.004 0.000 0.301 421 W C 1.313 177.484 176.519 -0.580 0.000 1.220 421 W CA 1.637 58.100 57.345 -1.470 0.000 1.240 421 W CB -1.208 27.559 29.460 -1.156 0.000 1.142 421 W HN 0.172 nan 8.180 nan 0.000 0.521 422 S N 0.766 115.569 115.700 -1.495 0.000 2.522 422 S HA -0.016 4.456 4.470 0.004 0.000 0.227 422 S C 1.363 175.670 174.600 -0.488 0.000 0.986 422 S CA 0.748 58.212 58.200 -1.227 0.000 0.929 422 S CB -0.424 61.908 63.200 -1.446 0.000 0.769 422 S HN 0.353 nan 8.310 nan 0.000 0.529 423 K N 0.835 121.046 120.400 -0.314 0.000 2.469 423 K HA 0.326 4.649 4.320 0.004 0.000 0.201 423 K C -0.253 176.389 176.600 0.069 0.000 1.028 423 K CA -0.372 55.863 56.287 -0.086 0.000 1.170 423 K CB -0.001 32.483 32.500 -0.026 0.000 0.874 423 K HN 0.275 nan 8.250 nan 0.000 0.507 424 L N 1.974 123.280 121.223 0.139 0.000 2.499 424 L HA 0.004 4.346 4.340 0.004 0.000 0.273 424 L C -0.098 176.775 176.870 0.005 0.000 1.195 424 L CA 0.334 55.299 54.840 0.208 0.000 0.882 424 L CB 0.503 42.765 42.059 0.339 0.000 1.133 424 L HN 0.061 nan 8.230 nan 0.000 0.483 425 Q N 3.734 123.485 119.800 -0.082 0.000 2.296 425 Q HA 0.467 4.810 4.340 0.004 0.000 0.257 425 Q C -1.473 174.196 176.000 -0.552 0.000 0.942 425 Q CA -0.296 55.305 55.803 -0.337 0.000 0.939 425 Q CB 1.200 29.698 28.738 -0.400 0.000 1.198 425 Q HN 0.522 nan 8.270 nan 0.000 0.429 426 V N 5.842 125.437 119.914 -0.532 0.000 2.370 426 V HA 0.432 4.554 4.120 0.004 0.000 0.283 426 V C -0.759 174.997 176.094 -0.564 0.000 1.023 426 V CA -0.582 61.445 62.300 -0.456 0.000 0.857 426 V CB 0.482 32.166 31.823 -0.233 0.000 0.985 426 V HN 0.649 nan 8.190 nan 0.000 0.443 427 F N 2.654 122.472 119.950 -0.220 0.000 2.385 427 F HA 0.384 4.913 4.527 0.004 0.000 0.360 427 F C 0.479 176.115 175.800 -0.275 0.000 1.122 427 F CA -1.186 56.682 58.000 -0.221 0.000 1.090 427 F CB 1.096 39.973 39.000 -0.206 0.000 1.150 427 F HN 0.436 nan 8.300 nan 0.000 0.472 428 D N 3.294 123.662 120.400 -0.054 0.000 2.393 428 D HA 0.357 4.999 4.640 0.004 0.000 0.232 428 D C 0.084 176.205 176.300 -0.298 0.000 1.192 428 D CA 0.049 53.938 54.000 -0.185 0.000 0.882 428 D CB 1.066 41.798 40.800 -0.114 0.000 1.038 428 D HN 0.603 nan 8.370 nan 0.000 0.499 429 A N 4.645 127.104 122.820 -0.601 0.000 2.708 429 A HA 0.170 4.492 4.320 0.004 0.000 0.293 429 A C 1.596 178.864 177.584 -0.526 0.000 1.303 429 A CA -0.416 51.010 52.037 -1.019 0.000 0.949 429 A CB -0.046 17.789 19.000 -1.942 0.000 1.121 429 A HN 0.540 nan 8.150 nan 0.000 0.542 430 R N 0.450 120.776 120.500 -0.290 0.000 2.280 430 R HA -0.087 4.255 4.340 0.004 0.000 0.207 430 R C 0.655 176.902 176.300 -0.088 0.000 1.043 430 R CA 1.257 57.260 56.100 -0.162 0.000 1.006 430 R CB 0.030 30.280 30.300 -0.084 0.000 0.885 430 R HN 0.674 nan 8.270 nan 0.000 0.467 431 D N -0.759 119.620 120.400 -0.035 0.000 2.340 431 D HA -0.056 4.587 4.640 0.004 0.000 0.220 431 D C 0.255 176.631 176.300 0.127 0.000 1.039 431 D CA -0.248 53.785 54.000 0.056 0.000 0.866 431 D CB -0.478 40.377 40.800 0.091 0.000 0.913 431 D HN -0.011 nan 8.370 nan 0.000 0.523 432 C N 1.439 120.809 119.300 0.117 0.000 2.637 432 C HA 0.427 4.890 4.460 0.004 0.000 0.418 432 C C 1.857 177.039 174.990 0.318 0.000 1.319 432 C CA 0.745 59.928 59.018 0.274 0.000 1.949 432 C CB -0.165 27.788 27.740 0.356 0.000 2.639 432 C HN 0.571 nan 8.230 nan 0.000 0.594 433 T N 0.613 115.385 114.554 0.364 0.000 2.958 433 T HA 0.258 4.610 4.350 0.004 0.000 0.256 433 T C 0.378 175.262 174.700 0.306 0.000 0.983 433 T CA 0.615 62.946 62.100 0.386 0.000 0.924 433 T CB -0.091 68.921 68.868 0.239 0.000 1.136 433 T HN 0.866 nan 8.240 nan 0.000 0.506 434 T N -1.843 112.877 114.554 0.276 0.000 2.887 434 T HA 0.807 5.160 4.350 0.004 0.000 0.292 434 T C 1.451 176.256 174.700 0.174 0.000 1.087 434 T CA -0.227 61.987 62.100 0.190 0.000 1.009 434 T CB 1.455 70.442 68.868 0.198 0.000 1.203 434 T HN 0.077 nan 8.240 nan 0.000 0.518 435 A N 0.152 123.055 122.820 0.138 0.000 1.940 435 A HA -0.072 4.251 4.320 0.004 0.000 0.219 435 A C 1.993 179.532 177.584 -0.074 0.000 1.176 435 A CA 1.953 54.041 52.037 0.086 0.000 0.631 435 A CB -1.488 17.641 19.000 0.215 0.000 0.814 435 A HN 1.001 nan 8.150 nan 0.000 0.446 436 H N -0.818 118.296 119.070 0.074 0.000 2.389 436 H HA 0.013 4.571 4.556 0.004 0.000 0.299 436 H C 2.373 177.692 175.328 -0.016 0.000 1.081 436 H CA 1.478 57.499 56.048 -0.044 0.000 1.345 436 H CB -0.317 29.536 29.762 0.152 0.000 1.393 436 H HN 0.484 nan 8.280 nan 0.000 0.520 437 G N 0.052 108.974 108.800 0.203 0.000 2.418 437 G HA2 -0.258 3.704 3.960 0.004 0.000 0.217 437 G HA3 -0.258 3.704 3.960 0.004 0.000 0.217 437 G C 1.619 176.688 174.900 0.282 0.000 1.158 437 G CA 0.957 46.191 45.100 0.223 0.000 0.771 437 G HN 0.286 nan 8.290 nan 0.000 0.545 438 M N -0.498 119.213 119.600 0.185 0.000 2.117 438 M HA 0.034 4.516 4.480 0.004 0.000 0.262 438 M C 2.313 178.673 176.300 0.100 0.000 1.065 438 M CA 1.299 56.664 55.300 0.109 0.000 1.114 438 M CB -0.406 32.026 32.600 -0.281 0.000 1.361 438 M HN 0.308 nan 8.290 nan 0.000 0.408 439 F N 1.219 120.974 119.950 -0.325 0.000 2.134 439 F HA -0.277 4.252 4.527 0.004 0.000 0.299 439 F C 2.077 177.775 175.800 -0.169 0.000 1.097 439 F CA 1.973 59.718 58.000 -0.425 0.000 1.264 439 F CB -0.243 38.114 39.000 -1.073 0.000 1.001 439 F HN 0.162 nan 8.300 nan 0.000 0.479 440 N N -0.584 117.979 118.700 -0.229 0.000 2.120 440 N HA -0.240 4.502 4.740 0.004 0.000 0.188 440 N C 1.793 177.145 175.510 -0.264 0.000 1.024 440 N CA 1.906 54.769 53.050 -0.311 0.000 0.852 440 N CB -0.645 37.729 38.487 -0.190 0.000 1.003 440 N HN 0.455 nan 8.380 nan 0.000 0.424 441 Y N 0.452 120.716 120.300 -0.060 0.000 2.165 441 Y HA -0.084 4.468 4.550 0.004 0.000 0.286 441 Y C 2.128 177.987 175.900 -0.070 0.000 1.155 441 Y CA 1.206 59.281 58.100 -0.043 0.000 1.164 441 Y CB -0.114 38.408 38.460 0.104 0.000 0.978 441 Y HN 0.124 nan 8.280 nan 0.000 0.513 442 I N -1.505 119.149 120.570 0.140 0.000 2.226 442 I HA -0.353 3.819 4.170 0.004 0.000 0.245 442 I C 2.275 178.323 176.117 -0.114 0.000 1.100 442 I CA 0.935 62.254 61.300 0.033 0.000 1.374 442 I CB -0.545 37.473 38.000 0.030 0.000 1.057 442 I HN 0.314 nan 8.210 nan 0.000 0.413 443 C N 0.893 120.008 119.300 -0.308 0.000 2.425 443 C HA -0.138 4.324 4.460 0.004 0.000 0.277 443 C C 2.588 177.477 174.990 -0.169 0.000 1.280 443 C CA 0.850 59.680 59.018 -0.314 0.000 1.744 443 C CB -1.440 25.985 27.740 -0.525 0.000 1.989 443 C HN 0.555 nan 8.230 nan 0.000 0.491 444 N N -0.184 118.405 118.700 -0.185 0.000 2.244 444 N HA -0.122 4.620 4.740 0.004 0.000 0.183 444 N C 1.457 176.885 175.510 -0.136 0.000 1.016 444 N CA 1.270 54.206 53.050 -0.190 0.000 0.866 444 N CB -0.776 37.526 38.487 -0.309 0.000 0.980 444 N HN 0.774 nan 8.380 nan 0.000 0.430 445 H N 0.160 119.106 119.070 -0.206 0.000 2.326 445 H HA 0.033 4.591 4.556 0.004 0.000 0.301 445 H C 1.768 177.143 175.328 0.078 0.000 1.081 445 H CA 1.127 57.138 56.048 -0.062 0.000 1.334 445 H CB 0.215 29.990 29.762 0.021 0.000 1.385 445 H HN -0.114 nan 8.280 nan 0.000 0.504 446 V N 1.045 121.093 119.914 0.224 0.000 2.343 446 V HA -0.230 3.893 4.120 0.004 0.000 0.247 446 V C 2.479 178.651 176.094 0.130 0.000 1.051 446 V CA 2.165 64.555 62.300 0.149 0.000 1.036 446 V CB -0.470 31.359 31.823 0.011 0.000 0.654 446 V HN 0.397 nan 8.190 nan 0.000 0.451 447 K N -0.975 119.475 120.400 0.083 0.000 2.057 447 K HA -0.212 4.111 4.320 0.004 0.000 0.206 447 K C 2.260 178.919 176.600 0.099 0.000 1.050 447 K CA 1.706 58.030 56.287 0.062 0.000 0.935 447 K CB -0.310 32.204 32.500 0.023 0.000 0.715 447 K HN 0.520 nan 8.250 nan 0.000 0.439 448 Y N 0.750 121.072 120.300 0.037 0.000 2.145 448 Y HA -0.217 4.335 4.550 0.004 0.000 0.286 448 Y C 1.926 177.903 175.900 0.128 0.000 1.145 448 Y CA 1.775 59.926 58.100 0.085 0.000 1.148 448 Y CB -0.399 38.141 38.460 0.133 0.000 0.981 448 Y HN 0.130 nan 8.280 nan 0.000 0.507 449 A N -0.831 122.119 122.820 0.215 0.000 1.898 449 A HA -0.126 4.196 4.320 0.004 0.000 0.216 449 A C 2.207 179.830 177.584 0.065 0.000 1.181 449 A CA 2.056 54.183 52.037 0.150 0.000 0.620 449 A CB -1.265 17.939 19.000 0.339 0.000 0.819 449 A HN 0.506 nan 8.150 nan 0.000 0.442 450 T N -0.074 114.529 114.554 0.081 0.000 2.708 450 T HA -0.128 4.225 4.350 0.004 0.000 0.266 450 T C 1.088 175.787 174.700 -0.002 0.000 1.037 450 T CA 1.347 63.483 62.100 0.060 0.000 1.146 450 T CB -0.439 68.465 68.868 0.061 0.000 0.865 450 T HN 0.633 nan 8.240 nan 0.000 0.435 451 N N 1.193 119.864 118.700 -0.049 0.000 2.714 451 N HA -0.223 4.520 4.740 0.004 0.000 0.252 451 N C -0.379 175.102 175.510 -0.050 0.000 1.014 451 N CA 0.676 53.674 53.050 -0.085 0.000 0.735 451 N CB -1.526 36.864 38.487 -0.162 0.000 0.924 451 N HN 0.573 nan 8.380 nan 0.000 0.540 452 K N -2.081 118.302 120.400 -0.027 0.000 3.016 452 K HA -0.228 4.094 4.320 0.004 0.000 0.262 452 K C 1.055 177.637 176.600 -0.030 0.000 1.043 452 K CA 1.024 57.296 56.287 -0.025 0.000 0.761 452 K CB -1.700 30.783 32.500 -0.028 0.000 1.230 452 K HN 0.933 nan 8.250 nan 0.000 0.485 453 G N 0.396 109.184 108.800 -0.020 0.000 2.232 453 G HA2 -0.347 3.616 3.960 0.004 0.000 0.226 453 G HA3 -0.347 3.616 3.960 0.004 0.000 0.226 453 G C -0.105 174.778 174.900 -0.029 0.000 0.996 453 G CA 0.177 45.264 45.100 -0.021 0.000 0.626 453 G HN 0.515 nan 8.290 nan 0.000 0.509 454 N N 1.110 119.781 118.700 -0.049 0.000 3.083 454 N HA 0.431 5.173 4.740 0.004 0.000 0.260 454 N C 0.220 175.687 175.510 -0.072 0.000 1.163 454 N CA -0.706 52.295 53.050 -0.082 0.000 1.060 454 N CB -0.086 38.349 38.487 -0.086 0.000 1.345 454 N HN 0.143 nan 8.380 nan 0.000 0.515 455 L N 2.312 123.519 121.223 -0.026 0.000 2.543 455 L HA 0.031 4.373 4.340 0.004 0.000 0.285 455 L C 0.687 177.639 176.870 0.136 0.000 1.236 455 L CA 1.066 55.959 54.840 0.089 0.000 0.871 455 L CB 0.200 42.417 42.059 0.263 0.000 1.121 455 L HN 0.376 nan 8.230 nan 0.000 0.501 456 R N 1.168 121.763 120.500 0.159 0.000 2.513 456 R HA 0.419 4.762 4.340 0.004 0.000 0.301 456 R C -0.444 176.021 176.300 0.274 0.000 0.968 456 R CA -0.632 55.586 56.100 0.196 0.000 0.872 456 R CB 1.764 32.009 30.300 -0.092 0.000 1.177 456 R HN 0.754 nan 8.270 nan 0.000 0.444 457 S N 1.695 117.584 115.700 0.315 0.000 2.562 457 S HA 0.590 5.062 4.470 0.004 0.000 0.281 457 S C 0.018 174.676 174.600 0.098 0.000 1.333 457 S CA -0.355 57.916 58.200 0.117 0.000 1.052 457 S CB 1.376 64.590 63.200 0.023 0.000 0.884 457 S HN 0.731 nan 8.310 nan 0.000 0.506 458 A N 2.470 125.294 122.820 0.006 0.000 2.601 458 A HA 0.787 5.109 4.320 0.004 0.000 0.291 458 A C -1.195 176.351 177.584 -0.065 0.000 1.075 458 A CA -0.827 51.139 52.037 -0.118 0.000 0.671 458 A CB 1.091 19.986 19.000 -0.175 0.000 1.277 458 A HN 1.356 nan 8.150 nan 0.000 0.417 459 I N 0.227 120.739 120.570 -0.097 0.000 2.722 459 I HA 0.678 4.851 4.170 0.004 0.000 0.295 459 I C -1.199 174.972 176.117 0.090 0.000 1.161 459 I CA -0.102 61.275 61.300 0.128 0.000 1.032 459 I CB 2.423 40.476 38.000 0.089 0.000 1.244 459 I HN 0.612 nan 8.210 nan 0.000 0.421 460 T N 7.764 122.431 114.554 0.189 0.000 2.792 460 T HA 0.589 4.941 4.350 0.004 0.000 0.280 460 T C -0.481 174.043 174.700 -0.294 0.000 0.990 460 T CA -0.243 61.836 62.100 -0.036 0.000 0.960 460 T CB 1.054 69.928 68.868 0.011 0.000 0.939 460 T HN 0.314 nan 8.240 nan 0.000 0.439 461 I N 3.983 124.278 120.570 -0.458 0.000 2.382 461 I HA 0.411 4.584 4.170 0.004 0.000 0.285 461 I C -0.515 175.274 176.117 -0.546 0.000 1.007 461 I CA -0.688 60.352 61.300 -0.432 0.000 1.142 461 I CB 0.724 38.445 38.000 -0.466 0.000 1.289 461 I HN 0.464 nan 8.210 nan 0.000 0.453 462 F N 6.445 126.308 119.950 -0.146 0.000 2.375 462 F HA 0.420 4.949 4.527 0.004 0.000 0.313 462 F C -1.833 173.823 175.800 -0.241 0.000 1.176 462 F CA -2.279 55.551 58.000 -0.284 0.000 1.142 462 F CB -0.181 38.672 39.000 -0.245 0.000 1.275 462 F HN 0.226 nan 8.300 nan 0.000 0.544 463 P HA -0.045 nan 4.420 nan 0.000 0.263 463 P C -0.917 176.328 177.300 -0.092 0.000 1.175 463 P CA -0.006 62.918 63.100 -0.293 0.000 0.761 463 P CB 0.187 31.512 31.700 -0.624 0.000 0.794 464 Q N 3.295 123.020 119.800 -0.124 0.000 2.492 464 Q HA 0.127 4.469 4.340 0.004 0.000 0.238 464 Q C 0.190 176.078 176.000 -0.187 0.000 1.045 464 Q CA -0.559 54.968 55.803 -0.461 0.000 0.934 464 Q CB 0.742 28.891 28.738 -0.982 0.000 1.276 464 Q HN 0.343 nan 8.270 nan 0.000 0.521 465 R N 0.240 120.621 120.500 -0.199 0.000 2.643 465 R HA 0.048 4.390 4.340 0.004 0.000 0.270 465 R C 0.172 176.432 176.300 -0.068 0.000 1.061 465 R CA 0.923 56.990 56.100 -0.055 0.000 1.107 465 R CB 0.605 30.869 30.300 -0.060 0.000 0.999 465 R HN 0.981 nan 8.270 nan 0.000 0.460 466 T N -0.977 113.581 114.554 0.006 0.000 3.518 466 T HA 0.015 4.367 4.350 0.004 0.000 0.211 466 T C 0.936 175.644 174.700 0.014 0.000 0.940 466 T CA 0.252 62.347 62.100 -0.008 0.000 1.307 466 T CB -0.299 68.562 68.868 -0.011 0.000 1.392 466 T HN 0.714 nan 8.240 nan 0.000 0.382 467 D N 0.868 121.303 120.400 0.057 0.000 2.360 467 D HA 0.302 4.944 4.640 0.004 0.000 0.210 467 D C 1.663 178.011 176.300 0.080 0.000 1.047 467 D CA 0.795 54.837 54.000 0.071 0.000 0.854 467 D CB -0.294 40.563 40.800 0.095 0.000 0.936 467 D HN 0.959 nan 8.370 nan 0.000 0.514 468 G N 0.779 109.633 108.800 0.090 0.000 2.175 468 G HA2 -0.327 3.635 3.960 0.004 0.000 0.244 468 G HA3 -0.327 3.635 3.960 0.004 0.000 0.244 468 G C 0.959 175.892 174.900 0.055 0.000 0.982 468 G CA 0.378 45.513 45.100 0.058 0.000 0.641 468 G HN 0.453 nan 8.290 nan 0.000 0.527 469 K N -0.594 119.865 120.400 0.098 0.000 2.358 469 K HA 0.297 4.619 4.320 0.004 0.000 0.200 469 K C 0.693 177.133 176.600 -0.267 0.000 1.030 469 K CA 0.242 56.504 56.287 -0.041 0.000 1.097 469 K CB 0.387 32.866 32.500 -0.035 0.000 0.862 469 K HN 0.487 nan 8.250 nan 0.000 0.534 470 H N 0.170 119.249 119.070 0.014 0.000 2.575 470 H HA 0.169 4.727 4.556 0.004 0.000 0.256 470 H C -0.930 174.397 175.328 -0.002 0.000 1.162 470 H CA -0.811 55.235 56.048 -0.005 0.000 0.969 470 H CB 0.233 30.009 29.762 0.024 0.000 1.796 470 H HN 0.006 nan 8.280 nan 0.000 0.607 471 D N 0.442 120.891 120.400 0.082 0.000 2.449 471 D HA -0.015 4.628 4.640 0.004 0.000 0.236 471 D C -0.062 176.272 176.300 0.057 0.000 1.149 471 D CA 0.625 54.699 54.000 0.123 0.000 0.878 471 D CB 0.537 41.384 40.800 0.079 0.000 1.198 471 D HN 0.092 nan 8.370 nan 0.000 0.446 472 F N 1.724 121.703 119.950 0.048 0.000 2.404 472 F HA 0.448 4.977 4.527 0.004 0.000 0.339 472 F C 0.881 176.700 175.800 0.032 0.000 1.105 472 F CA -0.370 57.640 58.000 0.017 0.000 1.087 472 F CB 1.007 40.018 39.000 0.019 0.000 1.143 472 F HN -0.143 nan 8.300 nan 0.000 0.491 473 R N 1.605 122.207 120.500 0.170 0.000 2.626 473 R HA 0.526 4.868 4.340 0.004 0.000 0.274 473 R C -1.792 174.642 176.300 0.224 0.000 1.031 473 R CA -0.944 55.265 56.100 0.182 0.000 0.898 473 R CB 2.060 32.458 30.300 0.163 0.000 1.222 473 R HN 0.370 nan 8.270 nan 0.000 0.455 474 V N 3.049 123.078 119.914 0.191 0.000 2.328 474 V HA 0.168 4.290 4.120 0.004 0.000 0.278 474 V C 0.316 176.579 176.094 0.281 0.000 1.021 474 V CA -0.458 61.955 62.300 0.188 0.000 0.838 474 V CB 1.183 33.061 31.823 0.092 0.000 0.999 474 V HN 0.729 nan 8.190 nan 0.000 0.447 475 W N 2.381 123.713 121.300 0.053 0.000 2.467 475 W HA 0.004 4.666 4.660 0.004 0.000 0.275 475 W C 1.081 177.573 176.519 -0.045 0.000 1.239 475 W CA -0.258 57.189 57.345 0.170 0.000 1.266 475 W CB -0.690 29.013 29.460 0.406 0.000 1.112 475 W HN 0.521 nan 8.180 nan 0.000 0.576 476 N N -0.034 118.621 118.700 -0.075 0.000 2.416 476 N HA 0.008 4.750 4.740 0.004 0.000 0.246 476 N C 1.327 176.632 175.510 -0.341 0.000 1.260 476 N CA 0.930 53.598 53.050 -0.637 0.000 0.897 476 N CB 0.617 38.897 38.487 -0.346 0.000 1.110 476 N HN -0.096 nan 8.380 nan 0.000 0.439 477 S N 0.076 115.558 115.700 -0.363 0.000 2.478 477 S HA 0.043 4.516 4.470 0.004 0.000 0.222 477 S C 0.268 174.766 174.600 -0.170 0.000 1.008 477 S CA 0.396 58.490 58.200 -0.178 0.000 0.928 477 S CB 0.134 63.278 63.200 -0.094 0.000 0.781 477 S HN 0.628 nan 8.310 nan 0.000 0.518 478 Q N -0.451 119.226 119.800 -0.206 0.000 2.379 478 Q HA 0.485 4.827 4.340 0.004 0.000 0.278 478 Q C 0.145 175.997 176.000 -0.247 0.000 1.068 478 Q CA -0.514 55.162 55.803 -0.211 0.000 0.816 478 Q CB 2.087 30.741 28.738 -0.140 0.000 1.387 478 Q HN 0.111 nan 8.270 nan 0.000 0.413 479 L N 0.900 121.974 121.223 -0.249 0.000 2.042 479 L HA -0.055 4.288 4.340 0.004 0.000 0.210 479 L C 0.601 177.312 176.870 -0.265 0.000 1.076 479 L CA 1.453 56.160 54.840 -0.223 0.000 0.749 479 L CB -0.062 41.857 42.059 -0.233 0.000 0.893 479 L HN 0.503 nan 8.230 nan 0.000 0.432 480 I N -0.495 119.836 120.570 -0.398 0.000 2.436 480 I HA 0.388 4.561 4.170 0.004 0.000 0.289 480 I C -0.234 175.275 176.117 -1.013 0.000 1.010 480 I CA -0.438 60.478 61.300 -0.640 0.000 1.098 480 I CB 1.840 39.416 38.000 -0.708 0.000 1.266 480 I HN 0.089 nan 8.210 nan 0.000 0.434 481 R N 4.022 124.027 120.500 -0.824 0.000 2.690 481 R HA 0.432 4.774 4.340 0.004 0.000 0.269 481 R C -1.792 174.235 176.300 -0.456 0.000 1.037 481 R CA -0.931 54.763 56.100 -0.677 0.000 0.877 481 R CB 2.520 32.665 30.300 -0.259 0.000 1.255 481 R HN 0.421 nan 8.270 nan 0.000 0.467 482 Y N 0.524 120.825 120.300 0.002 0.000 2.310 482 Y HA 0.440 4.992 4.550 0.004 0.000 0.326 482 Y C 0.899 176.842 175.900 0.071 0.000 1.151 482 Y CA -0.587 57.574 58.100 0.102 0.000 1.195 482 Y CB 1.489 40.108 38.460 0.264 0.000 1.210 482 Y HN 0.615 nan 8.280 nan 0.000 0.483 483 A N 1.935 124.882 122.820 0.211 0.000 2.406 483 A HA 0.551 4.873 4.320 0.004 0.000 0.243 483 A C 0.464 177.916 177.584 -0.220 0.000 1.082 483 A CA 0.309 52.311 52.037 -0.058 0.000 0.786 483 A CB -0.189 18.767 19.000 -0.074 0.000 1.029 483 A HN 0.891 nan 8.150 nan 0.000 0.495 484 G N -0.296 108.262 108.800 -0.403 0.000 2.590 484 G HA2 0.585 4.547 3.960 0.004 0.000 0.310 484 G HA3 0.585 4.547 3.960 0.004 0.000 0.310 484 G C -1.411 173.232 174.900 -0.428 0.000 1.347 484 G CA -0.306 44.611 45.100 -0.305 0.000 0.963 484 G HN 0.547 nan 8.290 nan 0.000 0.494 485 Y N 0.892 121.203 120.300 0.019 0.000 2.338 485 Y HA 0.494 5.046 4.550 0.004 0.000 0.333 485 Y C 0.313 176.207 175.900 -0.010 0.000 0.968 485 Y CA -1.191 56.916 58.100 0.011 0.000 1.123 485 Y CB 2.543 41.008 38.460 0.008 0.000 1.165 485 Y HN 0.427 nan 8.280 nan 0.000 0.452 486 K N 3.316 123.796 120.400 0.132 0.000 2.297 486 K HA 0.219 4.541 4.320 0.004 0.000 0.286 486 K C -0.462 176.175 176.600 0.061 0.000 1.053 486 K CA -0.211 56.117 56.287 0.069 0.000 0.940 486 K CB 0.504 33.030 32.500 0.043 0.000 1.019 486 K HN 0.507 nan 8.250 nan 0.000 0.475 487 Q N 4.808 124.631 119.800 0.038 0.000 2.221 487 Q HA 0.225 4.568 4.340 0.004 0.000 0.242 487 Q C -1.675 174.329 176.000 0.007 0.000 0.940 487 Q CA -2.011 53.802 55.803 0.016 0.000 0.896 487 Q CB 0.792 29.533 28.738 0.005 0.000 1.226 487 Q HN 0.506 nan 8.270 nan 0.000 0.463 488 P HA -0.157 nan 4.420 nan 0.000 0.222 488 P C 0.384 177.682 177.300 -0.004 0.000 1.147 488 P CA 1.214 64.312 63.100 -0.004 0.000 0.790 488 P CB 0.251 31.945 31.700 -0.011 0.000 0.780 489 D N -1.149 119.248 120.400 -0.005 0.000 2.349 489 D HA 0.071 4.713 4.640 0.004 0.000 0.224 489 D C 1.493 177.793 176.300 -0.001 0.000 1.029 489 D CA 0.605 54.602 54.000 -0.004 0.000 0.879 489 D CB -0.775 40.021 40.800 -0.007 0.000 0.906 489 D HN 0.268 nan 8.370 nan 0.000 0.528 490 G N -0.009 108.792 108.800 0.003 0.000 2.241 490 G HA2 -0.294 3.669 3.960 0.004 0.000 0.244 490 G HA3 -0.294 3.669 3.960 0.004 0.000 0.244 490 G C 0.475 175.379 174.900 0.007 0.000 0.998 490 G CA 0.427 45.530 45.100 0.006 0.000 0.621 490 G HN 0.857 nan 8.290 nan 0.000 0.519 491 S N -0.197 115.505 115.700 0.004 0.000 2.632 491 S HA 0.696 5.168 4.470 0.004 0.000 0.267 491 S C -0.022 174.583 174.600 0.007 0.000 1.276 491 S CA 0.622 58.824 58.200 0.003 0.000 0.998 491 S CB 1.979 65.179 63.200 -0.000 0.000 0.953 491 S HN 0.607 nan 8.310 nan 0.000 0.547 492 T N 2.030 116.583 114.554 -0.001 0.000 2.807 492 T HA 0.511 4.863 4.350 0.004 0.000 0.279 492 T C -0.856 173.840 174.700 -0.007 0.000 0.993 492 T CA -0.524 61.577 62.100 0.002 0.000 0.970 492 T CB 1.076 69.930 68.868 -0.023 0.000 0.950 492 T HN 0.608 nan 8.240 nan 0.000 0.441 493 L N 3.648 124.900 121.223 0.050 0.000 2.295 493 L HA 0.758 5.100 4.340 0.004 0.000 0.285 493 L C 0.662 177.570 176.870 0.064 0.000 1.035 493 L CA 1.079 55.957 54.840 0.063 0.000 0.806 493 L CB 0.017 42.148 42.059 0.120 0.000 1.214 493 L HN 0.962 nan 8.230 nan 0.000 0.426 494 G N 3.977 112.726 108.800 -0.085 0.000 2.499 494 G HA2 -0.223 3.739 3.960 0.004 0.000 0.232 494 G HA3 -0.223 3.739 3.960 0.004 0.000 0.232 494 G C -0.758 173.847 174.900 -0.491 0.000 1.251 494 G CA 0.014 45.010 45.100 -0.174 0.000 0.917 494 G HN 0.860 nan 8.290 nan 0.000 0.580 495 D N 1.630 121.878 120.400 -0.254 0.000 2.347 495 D HA 0.525 5.167 4.640 0.004 0.000 0.235 495 D C -0.957 175.284 176.300 -0.099 0.000 1.149 495 D CA -1.852 52.012 54.000 -0.226 0.000 0.850 495 D CB 1.386 42.378 40.800 0.320 0.000 1.061 495 D HN -0.008 nan 8.370 nan 0.000 0.487 496 P HA -0.096 nan 4.420 nan 0.000 0.219 496 P C 0.960 178.277 177.300 0.029 0.000 1.146 496 P CA 0.948 64.024 63.100 -0.039 0.000 0.808 496 P CB 0.258 31.936 31.700 -0.037 0.000 0.779 497 A N -0.161 122.706 122.820 0.078 0.000 2.019 497 A HA -0.161 4.162 4.320 0.004 0.000 0.219 497 A C 1.690 179.342 177.584 0.113 0.000 1.164 497 A CA 1.525 53.631 52.037 0.114 0.000 0.644 497 A CB -0.946 18.155 19.000 0.169 0.000 0.805 497 A HN 0.182 nan 8.150 nan 0.000 0.449 498 N N -0.420 118.341 118.700 0.101 0.000 2.214 498 N HA 0.130 4.872 4.740 0.004 0.000 0.214 498 N C 1.150 176.692 175.510 0.052 0.000 1.132 498 N CA 0.267 53.383 53.050 0.109 0.000 0.856 498 N CB 0.538 39.104 38.487 0.131 0.000 1.020 498 N HN 0.209 nan 8.380 nan 0.000 0.509 499 V N 1.481 121.402 119.914 0.010 0.000 2.252 499 V HA -0.318 3.804 4.120 0.004 0.000 0.249 499 V C 2.722 178.794 176.094 -0.036 0.000 1.056 499 V CA 2.051 64.333 62.300 -0.029 0.000 1.022 499 V CB -0.459 31.359 31.823 -0.009 0.000 0.641 499 V HN 0.370 nan 8.190 nan 0.000 0.445 500 Q N -0.638 119.150 119.800 -0.020 0.000 2.061 500 Q HA -0.278 4.064 4.340 0.004 0.000 0.204 500 Q C 2.129 177.994 176.000 -0.226 0.000 0.984 500 Q CA 2.526 58.269 55.803 -0.100 0.000 0.846 500 Q CB -0.389 28.312 28.738 -0.061 0.000 0.902 500 Q HN 0.599 nan 8.270 nan 0.000 0.421 501 F N 0.964 120.713 119.950 -0.334 0.000 2.171 501 F HA -0.147 4.383 4.527 0.004 0.000 0.300 501 F C 2.003 177.674 175.800 -0.215 0.000 1.090 501 F CA 1.946 59.713 58.000 -0.388 0.000 1.293 501 F CB -0.578 38.292 39.000 -0.217 0.000 1.013 501 F HN 0.058 nan 8.300 nan 0.000 0.486 502 T N 0.222 114.651 114.554 -0.209 0.000 2.746 502 T HA -0.206 4.147 4.350 0.004 0.000 0.267 502 T C 1.718 176.330 174.700 -0.147 0.000 1.039 502 T CA 1.854 63.825 62.100 -0.214 0.000 1.142 502 T CB -0.319 68.451 68.868 -0.165 0.000 0.866 502 T HN 0.397 nan 8.240 nan 0.000 0.444 503 E N 0.599 120.720 120.200 -0.132 0.000 2.077 503 E HA -0.076 4.276 4.350 0.004 0.000 0.193 503 E C 2.175 178.693 176.600 -0.137 0.000 0.989 503 E CA 0.992 57.341 56.400 -0.085 0.000 0.800 503 E CB -0.307 29.344 29.700 -0.080 0.000 0.746 503 E HN 0.479 nan 8.360 nan 0.000 0.452 504 I N 0.713 121.131 120.570 -0.253 0.000 2.208 504 I HA -0.336 3.836 4.170 0.004 0.000 0.245 504 I C 2.408 178.388 176.117 -0.229 0.000 1.097 504 I CA 0.695 61.859 61.300 -0.227 0.000 1.363 504 I CB -0.335 37.508 38.000 -0.262 0.000 1.051 504 I HN 0.273 nan 8.210 nan 0.000 0.413 505 C N 0.766 119.836 119.300 -0.384 0.000 2.429 505 C HA -0.138 4.324 4.460 0.004 0.000 0.277 505 C C 2.746 177.755 174.990 0.031 0.000 1.262 505 C CA 0.638 59.491 59.018 -0.275 0.000 1.733 505 C CB -0.788 26.678 27.740 -0.456 0.000 2.010 505 C HN 0.431 nan 8.230 nan 0.000 0.483 506 I N 0.408 121.040 120.570 0.104 0.000 2.226 506 I HA -0.264 3.909 4.170 0.004 0.000 0.245 506 I C 2.757 178.882 176.117 0.013 0.000 1.100 506 I CA 1.613 62.983 61.300 0.117 0.000 1.374 506 I CB -0.645 37.413 38.000 0.097 0.000 1.057 506 I HN 0.465 nan 8.210 nan 0.000 0.413 507 Q N 0.509 120.289 119.800 -0.034 0.000 2.170 507 Q HA -0.227 4.116 4.340 0.004 0.000 0.203 507 Q C 1.967 177.923 176.000 -0.074 0.000 0.976 507 Q CA 1.157 56.920 55.803 -0.067 0.000 0.858 507 Q CB 0.147 28.828 28.738 -0.095 0.000 0.907 507 Q HN 0.448 nan 8.270 nan 0.000 0.433 508 Q N -1.235 118.528 119.800 -0.062 0.000 2.472 508 Q HA 0.055 4.397 4.340 0.004 0.000 0.208 508 Q C 1.038 177.009 176.000 -0.048 0.000 0.958 508 Q CA 1.076 56.842 55.803 -0.063 0.000 0.932 508 Q CB 1.030 29.722 28.738 -0.078 0.000 1.007 508 Q HN 0.613 nan 8.270 nan 0.000 0.508 509 G N -0.539 108.252 108.800 -0.015 0.000 2.260 509 G HA2 -0.195 3.767 3.960 0.004 0.000 0.179 509 G HA3 -0.195 3.767 3.960 0.004 0.000 0.179 509 G C -0.507 174.422 174.900 0.047 0.000 1.002 509 G CA -0.323 44.771 45.100 -0.010 0.000 0.677 509 G HN 0.266 nan 8.290 nan 0.000 0.486 510 W N 4.143 125.376 121.300 -0.111 0.000 2.322 510 W HA 0.596 5.258 4.660 0.004 0.000 0.328 510 W C 0.033 176.521 176.519 -0.052 0.000 1.395 510 W CA -0.570 56.723 57.345 -0.087 0.000 1.267 510 W CB 0.709 30.112 29.460 -0.095 0.000 1.259 510 W HN -0.104 nan 8.180 nan 0.000 0.560 511 K N 6.812 126.890 120.400 -0.538 0.000 2.231 511 K HA 0.372 4.695 4.320 0.004 0.000 0.275 511 K C -0.024 175.935 176.600 -1.069 0.000 1.105 511 K CA -0.240 55.702 56.287 -0.575 0.000 0.931 511 K CB 0.159 32.469 32.500 -0.318 0.000 1.296 511 K HN 0.495 nan 8.250 nan 0.000 0.446 512 A N 4.906 127.050 122.820 -1.127 0.000 2.450 512 A HA 0.244 4.566 4.320 0.004 0.000 0.255 512 A C -0.968 176.262 177.584 -0.590 0.000 1.096 512 A CA -0.881 50.412 52.037 -1.241 0.000 0.778 512 A CB 0.143 18.743 19.000 -0.667 0.000 1.031 512 A HN 0.404 nan 8.150 nan 0.000 0.494 513 P HA -0.059 nan 4.420 nan 0.000 0.229 513 P C -0.110 177.067 177.300 -0.206 0.000 1.160 513 P CA 0.123 63.111 63.100 -0.186 0.000 0.777 513 P CB 0.034 31.717 31.700 -0.028 0.000 0.814 514 R N -0.653 119.663 120.500 -0.307 0.000 3.336 514 R HA -0.094 4.248 4.340 0.004 0.000 0.260 514 R C 0.734 176.897 176.300 -0.229 0.000 1.032 514 R CA 0.271 55.973 56.100 -0.664 0.000 0.693 514 R CB -2.486 27.387 30.300 -0.712 0.000 1.134 514 R HN 0.372 nan 8.270 nan 0.000 0.433 515 G N -0.439 108.400 108.800 0.065 0.000 2.753 515 G HA2 0.403 4.365 3.960 0.004 0.000 0.285 515 G HA3 0.403 4.365 3.960 0.004 0.000 0.285 515 G C 0.268 175.252 174.900 0.141 0.000 1.344 515 G CA -0.552 44.603 45.100 0.091 0.000 1.050 515 G HN 0.229 nan 8.290 nan 0.000 0.532 516 R N -1.607 118.910 120.500 0.028 0.000 2.275 516 R HA 0.217 4.559 4.340 0.004 0.000 0.199 516 R C -0.215 175.724 176.300 -0.602 0.000 0.989 516 R CA 0.555 56.524 56.100 -0.219 0.000 1.016 516 R CB -0.067 30.056 30.300 -0.295 0.000 0.918 516 R HN 0.335 nan 8.270 nan 0.000 0.473 517 F N 0.939 120.922 119.950 0.056 0.000 2.566 517 F HA 0.276 4.806 4.527 0.004 0.000 0.352 517 F C -1.119 174.760 175.800 0.131 0.000 1.534 517 F CA -1.186 56.659 58.000 -0.259 0.000 1.097 517 F CB 0.855 39.489 39.000 -0.609 0.000 1.488 517 F HN -0.186 nan 8.300 nan 0.000 0.562 518 D N 1.598 122.267 120.400 0.450 0.000 2.277 518 D HA 0.218 4.861 4.640 0.004 0.000 0.249 518 D C 0.192 176.810 176.300 0.529 0.000 1.134 518 D CA -0.033 54.266 54.000 0.498 0.000 0.863 518 D CB 2.388 43.527 40.800 0.566 0.000 1.143 518 D HN -0.046 nan 8.370 nan 0.000 0.458 519 V N 3.524 123.678 119.914 0.400 0.000 2.521 519 V HA 0.017 4.139 4.120 0.004 0.000 0.286 519 V C 1.022 177.139 176.094 0.037 0.000 1.034 519 V CA -0.349 62.037 62.300 0.144 0.000 1.045 519 V CB 0.245 32.108 31.823 0.066 0.000 0.974 519 V HN 0.353 nan 8.190 nan 0.000 0.480 520 L N 8.192 129.340 121.223 -0.124 0.000 2.473 520 L HA 0.293 4.635 4.340 0.004 0.000 0.268 520 L C -1.707 174.950 176.870 -0.356 0.000 1.215 520 L CA -1.152 53.472 54.840 -0.360 0.000 0.823 520 L CB 0.562 42.522 42.059 -0.164 0.000 1.099 520 L HN 0.493 nan 8.230 nan 0.000 0.483 521 P HA 0.240 nan 4.420 nan 0.000 0.281 521 P C -1.051 176.178 177.300 -0.119 0.000 1.264 521 P CA -0.601 62.285 63.100 -0.358 0.000 0.824 521 P CB 1.034 32.376 31.700 -0.596 0.000 1.092 522 L N 1.358 122.595 121.223 0.024 0.000 2.371 522 L HA 0.258 4.601 4.340 0.004 0.000 0.272 522 L C 0.455 177.406 176.870 0.135 0.000 1.124 522 L CA -0.631 54.287 54.840 0.130 0.000 0.816 522 L CB 0.326 42.515 42.059 0.216 0.000 1.129 522 L HN 0.247 nan 8.230 nan 0.000 0.448 523 L N 5.289 126.624 121.223 0.187 0.000 2.353 523 L HA 0.487 4.830 4.340 0.004 0.000 0.270 523 L C -0.831 176.046 176.870 0.012 0.000 1.003 523 L CA -0.012 54.864 54.840 0.061 0.000 0.862 523 L CB 0.951 43.101 42.059 0.151 0.000 1.221 523 L HN 0.355 nan 8.230 nan 0.000 0.430 524 L N 4.211 125.430 121.223 -0.006 0.000 2.322 524 L HA 0.588 4.930 4.340 0.004 0.000 0.281 524 L C -0.245 176.530 176.870 -0.160 0.000 1.014 524 L CA -0.514 54.309 54.840 -0.028 0.000 0.815 524 L CB 1.757 43.843 42.059 0.044 0.000 1.247 524 L HN 0.571 nan 8.230 nan 0.000 0.421 525 Q N 2.872 122.576 119.800 -0.160 0.000 2.341 525 Q HA 0.716 5.059 4.340 0.004 0.000 0.268 525 Q C -1.355 174.504 176.000 -0.235 0.000 1.013 525 Q CA -0.591 55.087 55.803 -0.209 0.000 0.798 525 Q CB 2.006 30.691 28.738 -0.088 0.000 1.253 525 Q HN 0.788 nan 8.270 nan 0.000 0.457 526 A N 4.177 126.792 122.820 -0.342 0.000 2.330 526 A HA 0.372 4.694 4.320 0.004 0.000 0.327 526 A C 0.153 177.214 177.584 -0.872 0.000 1.155 526 A CA -0.420 51.176 52.037 -0.735 0.000 0.803 526 A CB 0.740 19.555 19.000 -0.308 0.000 1.208 526 A HN 1.122 nan 8.150 nan 0.000 0.477 527 N N 0.896 118.622 118.700 -1.623 0.000 2.721 527 N HA -0.256 4.486 4.740 0.004 0.000 0.249 527 N C 1.000 176.338 175.510 -0.287 0.000 1.072 527 N CA 1.319 53.968 53.050 -0.667 0.000 0.710 527 N CB -0.638 37.687 38.487 -0.270 0.000 0.993 527 N HN 2.204 nan 8.380 nan 0.000 0.547 528 G N -1.264 107.366 108.800 -0.284 0.000 2.184 528 G HA2 -0.322 3.641 3.960 0.004 0.000 0.264 528 G HA3 -0.322 3.641 3.960 0.004 0.000 0.264 528 G C 0.174 175.029 174.900 -0.074 0.000 0.975 528 G CA 0.539 45.546 45.100 -0.155 0.000 0.642 528 G HN 0.591 nan 8.290 nan 0.000 0.536 529 N N 0.964 119.584 118.700 -0.134 0.000 2.381 529 N HA 0.302 5.045 4.740 0.004 0.000 0.254 529 N C -0.054 175.391 175.510 -0.109 0.000 1.264 529 N CA -0.303 52.699 53.050 -0.079 0.000 0.942 529 N CB 0.332 38.763 38.487 -0.094 0.000 1.190 529 N HN 0.153 nan 8.380 nan 0.000 0.495 530 D N 1.137 121.501 120.400 -0.060 0.000 2.423 530 D HA 0.132 4.774 4.640 0.004 0.000 0.238 530 D C -1.823 174.261 176.300 -0.360 0.000 1.142 530 D CA -0.523 53.362 54.000 -0.191 0.000 0.884 530 D CB 0.167 40.995 40.800 0.045 0.000 1.199 530 D HN 0.282 nan 8.370 nan 0.000 0.438 531 P HA 0.154 nan 4.420 nan 0.000 0.274 531 P C -0.742 176.329 177.300 -0.381 0.000 1.237 531 P CA -0.273 62.431 63.100 -0.659 0.000 0.793 531 P CB 1.173 32.050 31.700 -1.371 0.000 0.977 532 E N 0.638 120.663 120.200 -0.292 0.000 2.288 532 E HA 0.471 4.823 4.350 0.004 0.000 0.268 532 E C -0.563 175.766 176.600 -0.451 0.000 0.885 532 E CA -0.990 55.202 56.400 -0.345 0.000 0.767 532 E CB 1.749 31.239 29.700 -0.349 0.000 1.220 532 E HN 0.344 nan 8.360 nan 0.000 0.427 533 L N 2.045 122.909 121.223 -0.598 0.000 2.375 533 L HA 0.518 4.861 4.340 0.004 0.000 0.271 533 L C -0.852 175.440 176.870 -0.963 0.000 1.107 533 L CA -0.279 54.248 54.840 -0.521 0.000 0.806 533 L CB 0.348 42.217 42.059 -0.316 0.000 1.146 533 L HN 0.467 nan 8.230 nan 0.000 0.447 534 F N 0.313 120.087 119.950 -0.294 0.000 2.615 534 F HA 0.291 4.821 4.527 0.004 0.000 0.312 534 F C -0.264 175.373 175.800 -0.272 0.000 1.119 534 F CA -0.638 57.075 58.000 -0.479 0.000 0.979 534 F CB 1.737 40.201 39.000 -0.892 0.000 1.266 534 F HN 0.338 nan 8.300 nan 0.000 0.444 535 Q N 3.657 123.433 119.800 -0.041 0.000 2.278 535 Q HA 0.544 4.886 4.340 0.004 0.000 0.257 535 Q C -0.799 175.355 176.000 0.258 0.000 0.928 535 Q CA -0.576 55.284 55.803 0.095 0.000 0.932 535 Q CB 1.252 30.057 28.738 0.112 0.000 1.221 535 Q HN 0.719 nan 8.270 nan 0.000 0.434 536 I N 6.599 127.327 120.570 0.262 0.000 2.533 536 I HA 0.113 4.285 4.170 0.004 0.000 0.284 536 I C -1.958 174.279 176.117 0.201 0.000 1.109 536 I CA -1.951 59.519 61.300 0.283 0.000 1.412 536 I CB 0.725 38.800 38.000 0.126 0.000 1.396 536 I HN 0.474 nan 8.210 nan 0.000 0.543 537 P HA -0.002 nan 4.420 nan 0.000 0.260 537 P C -2.035 175.323 177.300 0.097 0.000 1.185 537 P CA -0.707 62.478 63.100 0.140 0.000 0.763 537 P CB 0.093 31.858 31.700 0.109 0.000 0.776 538 P HA -0.251 nan 4.420 nan 0.000 0.217 538 P C 1.464 178.802 177.300 0.063 0.000 1.151 538 P CA 1.455 64.605 63.100 0.083 0.000 0.849 538 P CB -0.221 31.532 31.700 0.088 0.000 0.787 539 E N -0.605 119.629 120.200 0.056 0.000 2.267 539 E HA -0.169 4.183 4.350 0.004 0.000 0.197 539 E C 1.437 178.057 176.600 0.033 0.000 0.998 539 E CA 1.200 57.625 56.400 0.041 0.000 0.830 539 E CB -1.067 28.654 29.700 0.036 0.000 0.751 539 E HN 0.232 nan 8.360 nan 0.000 0.491 540 L N 1.013 122.256 121.223 0.034 0.000 2.558 540 L HA 0.082 4.424 4.340 0.004 0.000 0.225 540 L C 0.514 177.399 176.870 0.025 0.000 1.128 540 L CA 0.332 55.185 54.840 0.022 0.000 0.868 540 L CB 0.404 42.468 42.059 0.008 0.000 1.006 540 L HN -0.110 nan 8.230 nan 0.000 0.454 541 V N 1.392 121.326 119.914 0.033 0.000 2.304 541 V HA 0.209 4.331 4.120 0.004 0.000 0.269 541 V C -0.022 176.100 176.094 0.047 0.000 1.036 541 V CA -0.806 61.513 62.300 0.033 0.000 0.840 541 V CB 1.266 33.107 31.823 0.029 0.000 1.036 541 V HN -0.032 nan 8.190 nan 0.000 0.466 542 L N 5.874 127.127 121.223 0.051 0.000 2.319 542 L HA 0.472 4.814 4.340 0.004 0.000 0.280 542 L C 0.144 177.047 176.870 0.055 0.000 1.099 542 L CA 0.753 55.616 54.840 0.038 0.000 0.828 542 L CB 0.535 42.609 42.059 0.026 0.000 1.150 542 L HN 0.669 nan 8.230 nan 0.000 0.442 543 E N 3.210 123.425 120.200 0.024 0.000 2.312 543 E HA 0.612 4.964 4.350 0.004 0.000 0.267 543 E C -1.517 175.038 176.600 -0.075 0.000 0.894 543 E CA -0.976 55.443 56.400 0.032 0.000 0.773 543 E CB 2.547 32.303 29.700 0.094 0.000 1.241 543 E HN 0.350 nan 8.360 nan 0.000 0.432 544 V N 2.848 122.693 119.914 -0.114 0.000 2.443 544 V HA 0.313 4.436 4.120 0.004 0.000 0.293 544 V C -2.460 173.602 176.094 -0.054 0.000 1.021 544 V CA -2.112 60.067 62.300 -0.201 0.000 0.848 544 V CB 1.375 32.852 31.823 -0.577 0.000 0.998 544 V HN 0.540 nan 8.190 nan 0.000 0.424 545 P HA 0.267 nan 4.420 nan 0.000 0.271 545 P C -0.680 176.655 177.300 0.057 0.000 1.216 545 P CA -0.136 62.967 63.100 0.005 0.000 0.771 545 P CB 0.471 32.174 31.700 0.004 0.000 0.864 546 I N 4.573 125.220 120.570 0.128 0.000 2.331 546 I HA 0.377 4.550 4.170 0.004 0.000 0.292 546 I C 0.960 177.233 176.117 0.259 0.000 0.998 546 I CA -0.350 61.074 61.300 0.206 0.000 1.267 546 I CB 0.462 38.664 38.000 0.336 0.000 1.386 546 I HN 0.461 nan 8.210 nan 0.000 0.476 547 R N 5.056 125.649 120.500 0.154 0.000 2.774 547 R HA 0.471 4.813 4.340 0.004 0.000 0.272 547 R C -1.215 175.079 176.300 -0.011 0.000 1.000 547 R CA -0.720 55.483 56.100 0.173 0.000 0.906 547 R CB 2.020 32.434 30.300 0.190 0.000 1.227 547 R HN 0.570 nan 8.270 nan 0.000 0.468 548 H N 2.680 121.618 119.070 -0.220 0.000 2.467 548 H HA 0.272 4.830 4.556 0.004 0.000 0.331 548 H C -1.604 173.441 175.328 -0.472 0.000 1.120 548 H CA -1.896 53.891 56.048 -0.435 0.000 1.270 548 H CB 2.215 31.700 29.762 -0.462 0.000 1.466 548 H HN 0.370 nan 8.280 nan 0.000 0.504 549 P HA -0.039 nan 4.420 nan 0.000 0.230 549 P C 0.151 177.172 177.300 -0.465 0.000 1.158 549 P CA 1.102 63.540 63.100 -1.104 0.000 0.769 549 P CB 0.621 31.463 31.700 -1.430 0.000 0.807 550 K N -2.375 117.906 120.400 -0.199 0.000 2.544 550 K HA 0.182 4.504 4.320 0.004 0.000 0.213 550 K C -0.132 176.355 176.600 -0.189 0.000 1.392 550 K CA -0.067 56.079 56.287 -0.235 0.000 0.980 550 K CB 0.539 32.811 32.500 -0.379 0.000 1.177 550 K HN -0.037 nan 8.250 nan 0.000 0.570 551 F N 2.301 122.149 119.950 -0.170 0.000 2.313 551 F HA 0.159 4.689 4.527 0.004 0.000 0.369 551 F C 1.069 176.587 175.800 -0.469 0.000 1.109 551 F CA -1.893 55.764 58.000 -0.572 0.000 1.132 551 F CB 0.957 39.172 39.000 -1.308 0.000 1.291 551 F HN -0.012 nan 8.300 nan 0.000 0.496 552 D N 3.289 123.664 120.400 -0.041 0.000 2.309 552 D HA -0.176 4.466 4.640 0.004 0.000 0.212 552 D C 1.839 178.190 176.300 0.085 0.000 0.968 552 D CA 1.100 55.125 54.000 0.040 0.000 0.882 552 D CB 0.053 40.913 40.800 0.099 0.000 0.918 552 D HN 0.624 nan 8.370 nan 0.000 0.503 553 W N -0.935 120.467 121.300 0.170 0.000 2.905 553 W HA 0.048 4.710 4.660 0.004 0.000 0.251 553 W C 1.133 177.718 176.519 0.109 0.000 1.305 553 W CA -0.561 56.838 57.345 0.091 0.000 1.465 553 W CB -1.148 28.312 29.460 -0.000 0.000 1.122 553 W HN -0.095 nan 8.180 nan 0.000 0.659 554 F N 3.981 123.765 119.950 -0.276 0.000 2.095 554 F HA -0.256 4.273 4.527 0.004 0.000 0.298 554 F C 2.726 178.575 175.800 0.082 0.000 1.104 554 F CA 3.172 61.092 58.000 -0.133 0.000 1.232 554 F CB -0.329 38.525 39.000 -0.244 0.000 0.987 554 F HN -0.124 nan 8.300 nan 0.000 0.475 555 K N -0.474 120.111 120.400 0.309 0.000 2.211 555 K HA -0.203 4.119 4.320 0.004 0.000 0.204 555 K C 1.261 177.954 176.600 0.156 0.000 1.047 555 K CA 1.940 58.365 56.287 0.231 0.000 0.935 555 K CB -0.696 31.907 32.500 0.172 0.000 0.728 555 K HN 0.249 nan 8.250 nan 0.000 0.452 556 D N 1.177 121.672 120.400 0.158 0.000 2.371 556 D HA -0.036 4.607 4.640 0.004 0.000 0.221 556 D C 1.710 178.057 176.300 0.080 0.000 0.986 556 D CA 0.610 54.683 54.000 0.123 0.000 0.899 556 D CB 0.093 40.980 40.800 0.145 0.000 0.902 556 D HN 0.316 nan 8.370 nan 0.000 0.530 557 L N -0.068 121.177 121.223 0.038 0.000 2.376 557 L HA 0.033 4.375 4.340 0.004 0.000 0.219 557 L C 1.573 178.464 176.870 0.034 0.000 1.133 557 L CA 0.506 55.331 54.840 -0.024 0.000 0.816 557 L CB -0.314 41.624 42.059 -0.202 0.000 0.933 557 L HN 0.076 nan 8.230 nan 0.000 0.449 558 G N 0.788 109.627 108.800 0.064 0.000 2.198 558 G HA2 -0.281 3.681 3.960 0.004 0.000 0.260 558 G HA3 -0.281 3.681 3.960 0.004 0.000 0.260 558 G C 0.116 175.060 174.900 0.073 0.000 1.025 558 G CA -0.065 45.089 45.100 0.091 0.000 0.769 558 G HN 0.239 nan 8.290 nan 0.000 0.507 559 L N -0.308 120.922 121.223 0.012 0.000 2.375 559 L HA 0.719 5.061 4.340 0.004 0.000 0.271 559 L C 0.728 177.485 176.870 -0.188 0.000 1.107 559 L CA -0.244 54.521 54.840 -0.125 0.000 0.806 559 L CB 1.356 43.343 42.059 -0.120 0.000 1.146 559 L HN 0.505 nan 8.230 nan 0.000 0.447 560 K N 1.412 121.529 120.400 -0.472 0.000 2.579 560 K HA 0.484 4.806 4.320 0.004 0.000 0.284 560 K C -2.002 174.608 176.600 0.016 0.000 0.990 560 K CA -1.050 55.111 56.287 -0.209 0.000 0.880 560 K CB 2.253 34.574 32.500 -0.299 0.000 1.488 560 K HN 0.590 nan 8.250 nan 0.000 0.425 561 W N 2.020 123.327 121.300 0.012 0.000 3.075 561 W HA 0.380 5.043 4.660 0.004 0.000 0.334 561 W C -1.263 175.383 176.519 0.212 0.000 1.243 561 W CA -0.900 56.545 57.345 0.168 0.000 1.170 561 W CB 1.729 31.165 29.460 -0.040 0.000 1.452 561 W HN 0.705 nan 8.180 nan 0.000 0.572 562 Y N 0.219 120.458 120.300 -0.100 0.000 2.307 562 Y HA 0.557 5.109 4.550 0.004 0.000 0.324 562 Y C 0.993 177.081 175.900 0.313 0.000 1.238 562 Y CA 0.034 58.129 58.100 -0.008 0.000 1.280 562 Y CB 0.376 38.688 38.460 -0.246 0.000 1.248 562 Y HN 0.432 nan 8.280 nan 0.000 0.508 563 G N 1.419 110.435 108.800 0.360 0.000 2.603 563 G HA2 0.012 3.975 3.960 0.004 0.000 0.214 563 G HA3 0.012 3.975 3.960 0.004 0.000 0.214 563 G C -0.312 174.915 174.900 0.544 0.000 1.140 563 G CA 0.004 45.363 45.100 0.432 0.000 0.800 563 G HN 0.544 nan 8.290 nan 0.000 0.533 564 L N 2.620 124.123 121.223 0.467 0.000 2.277 564 L HA 0.490 4.832 4.340 0.004 0.000 0.284 564 L C -2.354 174.675 176.870 0.265 0.000 1.028 564 L CA -2.606 52.420 54.840 0.311 0.000 0.835 564 L CB 1.653 43.824 42.059 0.186 0.000 1.215 564 L HN -0.184 nan 8.230 nan 0.000 0.425 565 P HA 0.349 nan 4.420 nan 0.000 0.287 565 P C -1.352 175.849 177.300 -0.165 0.000 1.294 565 P CA -0.380 62.612 63.100 -0.180 0.000 0.776 565 P CB 1.577 32.719 31.700 -0.929 0.000 0.889 566 A N 4.383 127.100 122.820 -0.170 0.000 2.815 566 A HA 0.351 4.673 4.320 0.004 0.000 0.318 566 A C -0.225 177.095 177.584 -0.439 0.000 1.186 566 A CA -0.635 51.219 52.037 -0.304 0.000 0.754 566 A CB 0.463 19.306 19.000 -0.261 0.000 1.151 566 A HN 0.302 nan 8.150 nan 0.000 0.452 567 V N 2.538 122.044 119.914 -0.679 0.000 2.557 567 V HA 0.122 4.245 4.120 0.004 0.000 0.301 567 V C 1.326 176.980 176.094 -0.735 0.000 1.026 567 V CA 1.667 63.535 62.300 -0.720 0.000 1.137 567 V CB 0.931 32.182 31.823 -0.953 0.000 0.917 567 V HN 1.125 nan 8.190 nan 0.000 0.484 568 S N 1.539 117.015 115.700 -0.374 0.000 2.847 568 S HA 0.086 4.559 4.470 0.004 0.000 0.254 568 S C 0.691 175.240 174.600 -0.085 0.000 1.039 568 S CA -0.049 58.022 58.200 -0.215 0.000 1.113 568 S CB -0.054 63.048 63.200 -0.163 0.000 1.092 568 S HN 0.826 nan 8.310 nan 0.000 0.620 569 N N 0.987 119.639 118.700 -0.080 0.000 2.204 569 N HA 0.330 5.072 4.740 0.004 0.000 0.219 569 N C -0.010 175.531 175.510 0.051 0.000 1.151 569 N CA -0.348 52.688 53.050 -0.024 0.000 0.867 569 N CB -0.217 38.234 38.487 -0.060 0.000 1.043 569 N HN 0.376 nan 8.380 nan 0.000 0.516 570 M N 0.363 120.030 119.600 0.112 0.000 2.371 570 M HA 0.374 4.856 4.480 0.004 0.000 0.301 570 M C -0.480 175.959 176.300 0.232 0.000 1.173 570 M CA -0.889 54.535 55.300 0.206 0.000 1.020 570 M CB 1.839 34.612 32.600 0.288 0.000 1.490 570 M HN 0.040 nan 8.290 nan 0.000 0.485 571 L N 2.117 123.468 121.223 0.214 0.000 2.322 571 L HA 0.540 4.882 4.340 0.004 0.000 0.281 571 L C -1.483 175.488 176.870 0.169 0.000 1.014 571 L CA -0.995 53.949 54.840 0.174 0.000 0.815 571 L CB 1.395 43.507 42.059 0.088 0.000 1.247 571 L HN 0.562 nan 8.230 nan 0.000 0.421 572 L N 4.929 126.246 121.223 0.157 0.000 2.257 572 L HA 0.449 4.791 4.340 0.004 0.000 0.290 572 L C -0.431 176.434 176.870 -0.009 0.000 1.044 572 L CA 0.252 55.059 54.840 -0.056 0.000 0.810 572 L CB 1.274 43.297 42.059 -0.061 0.000 1.193 572 L HN 0.707 nan 8.230 nan 0.000 0.425 573 E N 5.783 125.904 120.200 -0.132 0.000 2.151 573 E HA 0.538 4.890 4.350 0.004 0.000 0.275 573 E C -1.434 175.080 176.600 -0.143 0.000 0.936 573 E CA -0.526 55.819 56.400 -0.092 0.000 0.777 573 E CB 1.016 30.659 29.700 -0.095 0.000 1.108 573 E HN 0.741 nan 8.360 nan 0.000 0.401 574 I N 3.543 124.035 120.570 -0.130 0.000 2.512 574 I HA 0.289 4.461 4.170 0.004 0.000 0.287 574 I C 0.620 176.488 176.117 -0.414 0.000 1.069 574 I CA -0.677 60.419 61.300 -0.340 0.000 1.056 574 I CB 2.037 39.816 38.000 -0.368 0.000 1.229 574 I HN 0.884 nan 8.210 nan 0.000 0.429 575 G N 4.135 112.649 108.800 -0.478 0.000 2.321 575 G HA2 -0.123 3.839 3.960 0.004 0.000 0.287 575 G HA3 -0.123 3.839 3.960 0.004 0.000 0.287 575 G C 1.036 175.967 174.900 0.052 0.000 1.018 575 G CA 0.825 45.848 45.100 -0.129 0.000 0.855 575 G HN 1.585 nan 8.290 nan 0.000 0.507 576 G N -1.916 106.873 108.800 -0.018 0.000 2.268 576 G HA2 -0.241 3.722 3.960 0.004 0.000 0.240 576 G HA3 -0.241 3.722 3.960 0.004 0.000 0.240 576 G C 0.567 175.433 174.900 -0.058 0.000 1.010 576 G CA 0.399 45.503 45.100 0.007 0.000 0.618 576 G HN 1.282 nan 8.290 nan 0.000 0.516 577 L N 1.124 122.263 121.223 -0.140 0.000 2.417 577 L HA 0.476 4.818 4.340 0.004 0.000 0.268 577 L C 0.335 176.993 176.870 -0.353 0.000 1.158 577 L CA -0.128 54.520 54.840 -0.319 0.000 0.819 577 L CB 0.754 42.519 42.059 -0.491 0.000 1.112 577 L HN 0.214 nan 8.230 nan 0.000 0.458 578 E N 3.071 123.000 120.200 -0.452 0.000 2.114 578 E HA 0.298 4.651 4.350 0.004 0.000 0.266 578 E C -1.382 174.941 176.600 -0.462 0.000 0.896 578 E CA -0.322 55.884 56.400 -0.324 0.000 0.750 578 E CB 1.199 30.799 29.700 -0.166 0.000 1.121 578 E HN 0.294 nan 8.360 nan 0.000 0.413 579 F N 2.118 122.034 119.950 -0.056 0.000 2.309 579 F HA 0.066 4.595 4.527 0.004 0.000 0.366 579 F C 1.674 177.503 175.800 0.049 0.000 1.104 579 F CA -0.434 57.556 58.000 -0.016 0.000 1.179 579 F CB 0.849 39.820 39.000 -0.049 0.000 1.437 579 F HN 0.413 nan 8.300 nan 0.000 0.528 580 S N 1.266 117.059 115.700 0.156 0.000 2.507 580 S HA 0.141 4.613 4.470 0.004 0.000 0.235 580 S C 0.838 175.559 174.600 0.202 0.000 0.988 580 S CA 0.331 58.621 58.200 0.149 0.000 0.944 580 S CB -0.011 63.250 63.200 0.102 0.000 0.762 580 S HN 0.466 nan 8.310 nan 0.000 0.526 581 A N 0.854 123.846 122.820 0.286 0.000 2.409 581 A HA 0.589 4.912 4.320 0.004 0.000 0.300 581 A C -0.060 177.771 177.584 0.413 0.000 1.273 581 A CA -0.609 51.632 52.037 0.340 0.000 0.774 581 A CB 0.250 19.469 19.000 0.365 0.000 1.144 581 A HN 1.003 nan 8.150 nan 0.000 0.472 582 C N 0.782 120.278 119.300 0.327 0.000 3.236 582 C HA 0.450 4.912 4.460 0.004 0.000 0.208 582 C C -2.625 172.534 174.990 0.281 0.000 1.879 582 C CA -1.836 57.354 59.018 0.286 0.000 1.262 582 C CB -0.322 27.615 27.740 0.328 0.000 2.186 582 C HN 0.579 nan 8.230 nan 0.000 0.552 583 P HA 0.213 nan 4.420 nan 0.000 0.262 583 P C -0.557 176.803 177.300 0.101 0.000 1.182 583 P CA 1.162 64.263 63.100 0.002 0.000 0.761 583 P CB 0.327 32.003 31.700 -0.040 0.000 0.795 584 F N 0.242 120.152 119.950 -0.067 0.000 2.603 584 F HA 0.786 5.315 4.527 0.004 0.000 0.317 584 F C -0.570 175.157 175.800 -0.123 0.000 1.066 584 F CA -1.232 56.728 58.000 -0.067 0.000 0.941 584 F CB 1.638 40.452 39.000 -0.311 0.000 1.291 584 F HN 0.392 nan 8.300 nan 0.000 0.472 585 S N 0.129 115.917 115.700 0.147 0.000 2.556 585 S HA 0.948 5.421 4.470 0.004 0.000 0.271 585 S C -0.731 173.830 174.600 -0.065 0.000 1.135 585 S CA -0.185 58.026 58.200 0.017 0.000 0.858 585 S CB 1.487 64.770 63.200 0.139 0.000 1.114 585 S HN 1.453 nan 8.310 nan 0.000 0.468 586 G N -0.023 108.690 108.800 -0.144 0.000 3.366 586 G HA2 0.754 4.717 3.960 0.004 0.000 0.179 586 G HA3 0.754 4.717 3.960 0.004 0.000 0.179 586 G C -1.630 173.263 174.900 -0.010 0.000 1.143 586 G CA -0.434 44.501 45.100 -0.274 0.000 0.810 586 G HN 1.125 nan 8.290 nan 0.000 0.697 587 W N -1.470 119.833 121.300 0.005 0.000 3.107 587 W HA 0.794 5.456 4.660 0.004 0.000 0.331 587 W C -1.480 175.049 176.519 0.017 0.000 1.204 587 W CA -2.114 55.256 57.345 0.041 0.000 1.184 587 W CB 0.428 29.950 29.460 0.104 0.000 1.421 587 W HN 0.467 nan 8.180 nan 0.000 0.544 588 Y N 2.549 123.021 120.300 0.287 0.000 2.379 588 Y HA 0.270 4.822 4.550 0.004 0.000 0.337 588 Y C 0.901 176.847 175.900 0.076 0.000 1.238 588 Y CA -0.489 57.663 58.100 0.087 0.000 1.405 588 Y CB 1.133 39.551 38.460 -0.070 0.000 1.310 588 Y HN 0.448 nan 8.280 nan 0.000 0.569 589 M N 1.846 121.582 119.600 0.227 0.000 2.300 589 M HA 0.357 4.840 4.480 0.004 0.000 0.348 589 M C 1.077 177.372 176.300 -0.009 0.000 1.151 589 M CA -0.066 55.300 55.300 0.110 0.000 1.046 589 M CB 1.388 34.033 32.600 0.074 0.000 1.647 589 M HN 0.858 nan 8.290 nan 0.000 0.451 590 G N 1.424 110.178 108.800 -0.078 0.000 2.556 590 G HA2 -0.315 3.648 3.960 0.004 0.000 0.220 590 G HA3 -0.315 3.648 3.960 0.004 0.000 0.220 590 G C 1.134 175.889 174.900 -0.240 0.000 1.156 590 G CA 1.831 46.808 45.100 -0.205 0.000 0.766 590 G HN 0.895 nan 8.290 nan 0.000 0.583 591 T N -0.761 113.704 114.554 -0.150 0.000 2.897 591 T HA -0.063 4.289 4.350 0.004 0.000 0.271 591 T C 1.917 176.469 174.700 -0.248 0.000 1.084 591 T CA 1.700 63.671 62.100 -0.214 0.000 1.123 591 T CB -0.292 68.421 68.868 -0.257 0.000 0.865 591 T HN 0.552 nan 8.240 nan 0.000 0.496 592 E N 0.867 120.937 120.200 -0.217 0.000 2.077 592 E HA -0.042 4.310 4.350 0.004 0.000 0.193 592 E C 2.090 178.440 176.600 -0.417 0.000 0.989 592 E CA 1.405 57.689 56.400 -0.193 0.000 0.800 592 E CB -0.277 29.453 29.700 0.049 0.000 0.746 592 E HN 0.604 nan 8.360 nan 0.000 0.452 593 I N 0.230 120.375 120.570 -0.709 0.000 2.270 593 I HA -0.062 4.111 4.170 0.004 0.000 0.239 593 I C 2.622 178.168 176.117 -0.952 0.000 1.080 593 I CA 0.942 61.529 61.300 -1.187 0.000 1.383 593 I CB -0.609 36.497 38.000 -1.490 0.000 1.097 593 I HN 0.110 nan 8.210 nan 0.000 0.420 594 G N 0.682 109.127 108.800 -0.592 0.000 2.422 594 G HA2 -0.134 3.828 3.960 0.004 0.000 0.218 594 G HA3 -0.134 3.828 3.960 0.004 0.000 0.218 594 G C 1.598 176.421 174.900 -0.129 0.000 1.146 594 G CA 1.107 46.051 45.100 -0.259 0.000 0.769 594 G HN 0.233 nan 8.290 nan 0.000 0.547 595 V N 0.207 120.008 119.914 -0.188 0.000 2.403 595 V HA 0.073 4.196 4.120 0.004 0.000 0.239 595 V C 2.789 178.816 176.094 -0.113 0.000 1.041 595 V CA 0.962 63.185 62.300 -0.128 0.000 1.051 595 V CB -0.317 31.405 31.823 -0.168 0.000 0.704 595 V HN 0.116 nan 8.190 nan 0.000 0.472 596 R N 0.823 121.225 120.500 -0.164 0.000 2.051 596 R HA -0.039 4.304 4.340 0.004 0.000 0.225 596 R C 1.950 178.203 176.300 -0.079 0.000 1.155 596 R CA 1.544 57.574 56.100 -0.117 0.000 0.945 596 R CB -1.169 29.053 30.300 -0.131 0.000 0.840 596 R HN 0.475 nan 8.270 nan 0.000 0.432 597 D N 0.095 120.366 120.400 -0.214 0.000 2.178 597 D HA -0.141 4.501 4.640 0.004 0.000 0.201 597 D C 1.963 178.316 176.300 0.089 0.000 0.980 597 D CA 1.243 55.141 54.000 -0.171 0.000 0.842 597 D CB -0.175 40.173 40.800 -0.753 0.000 0.948 597 D HN 0.395 nan 8.370 nan 0.000 0.472 598 Y N -0.558 119.676 120.300 -0.111 0.000 2.389 598 Y HA 0.018 4.571 4.550 0.004 0.000 0.292 598 Y C 2.252 178.206 175.900 0.091 0.000 1.117 598 Y CA 0.084 58.199 58.100 0.025 0.000 1.195 598 Y CB 0.412 38.852 38.460 -0.033 0.000 1.076 598 Y HN -0.003 nan 8.280 nan 0.000 0.548 599 C N -0.615 118.803 119.300 0.196 0.000 2.912 599 C HA 0.137 4.599 4.460 0.004 0.000 0.274 599 C C 0.264 175.303 174.990 0.080 0.000 1.248 599 C CA -0.660 58.433 59.018 0.126 0.000 1.694 599 C CB -0.802 26.985 27.740 0.079 0.000 2.024 599 C HN 0.242 nan 8.230 nan 0.000 0.605 600 D N 1.579 122.022 120.400 0.071 0.000 2.488 600 D HA -0.006 4.636 4.640 0.004 0.000 0.238 600 D C 0.889 177.229 176.300 0.068 0.000 1.138 600 D CA 0.536 54.564 54.000 0.047 0.000 0.873 600 D CB 0.277 41.105 40.800 0.046 0.000 1.183 600 D HN 0.385 nan 8.370 nan 0.000 0.458 601 N N 0.237 118.965 118.700 0.047 0.000 2.205 601 N HA -0.140 4.602 4.740 0.004 0.000 0.186 601 N C 0.837 176.378 175.510 0.052 0.000 1.015 601 N CA 0.659 53.740 53.050 0.051 0.000 0.862 601 N CB 0.153 38.663 38.487 0.038 0.000 0.986 601 N HN 0.147 nan 8.380 nan 0.000 0.429 602 S N -0.215 115.514 115.700 0.050 0.000 2.605 602 S HA 0.194 4.666 4.470 0.004 0.000 0.217 602 S C 0.762 175.397 174.600 0.058 0.000 0.958 602 S CA 0.037 58.265 58.200 0.047 0.000 0.919 602 S CB 0.322 63.548 63.200 0.043 0.000 0.780 602 S HN 0.200 nan 8.310 nan 0.000 0.507 603 R N -0.082 120.473 120.500 0.090 0.000 2.893 603 R HA 0.377 4.719 4.340 0.004 0.000 0.159 603 R C 0.819 177.189 176.300 0.116 0.000 1.366 603 R CA -0.505 55.680 56.100 0.142 0.000 0.929 603 R CB -1.027 29.416 30.300 0.239 0.000 1.796 603 R HN 0.157 nan 8.270 nan 0.000 0.464 604 Y N 1.563 121.987 120.300 0.207 0.000 2.421 604 Y HA -0.036 4.516 4.550 0.004 0.000 0.292 604 Y C 0.673 176.645 175.900 0.119 0.000 1.136 604 Y CA 1.236 59.448 58.100 0.186 0.000 1.255 604 Y CB -0.338 38.292 38.460 0.283 0.000 0.991 604 Y HN 0.556 nan 8.280 nan 0.000 0.552 605 N N 0.879 119.722 118.700 0.238 0.000 2.688 605 N HA -0.220 4.523 4.740 0.004 0.000 0.258 605 N C 0.487 176.084 175.510 0.145 0.000 1.016 605 N CA 0.320 53.464 53.050 0.155 0.000 0.747 605 N CB -0.980 37.567 38.487 0.101 0.000 0.895 605 N HN 0.612 nan 8.380 nan 0.000 0.543 606 I N -2.574 118.090 120.570 0.156 0.000 3.793 606 I HA 0.056 4.229 4.170 0.004 0.000 0.315 606 I C 1.692 177.880 176.117 0.117 0.000 1.275 606 I CA -0.336 61.028 61.300 0.106 0.000 1.214 606 I CB -0.034 37.988 38.000 0.037 0.000 1.018 606 I HN 0.228 nan 8.210 nan 0.000 0.439 607 L N 1.173 122.486 121.223 0.151 0.000 2.013 607 L HA -0.190 4.152 4.340 0.004 0.000 0.212 607 L C 2.709 179.753 176.870 0.290 0.000 1.073 607 L CA 1.825 56.786 54.840 0.201 0.000 0.753 607 L CB -0.531 41.621 42.059 0.154 0.000 0.890 607 L HN 0.369 nan 8.230 nan 0.000 0.432 608 E N -0.240 120.121 120.200 0.269 0.000 2.023 608 E HA -0.314 4.038 4.350 0.004 0.000 0.196 608 E C 2.056 178.680 176.600 0.040 0.000 1.003 608 E CA 1.661 58.172 56.400 0.185 0.000 0.809 608 E CB -0.144 29.617 29.700 0.102 0.000 0.755 608 E HN 0.462 nan 8.360 nan 0.000 0.449 609 E N 0.614 120.824 120.200 0.016 0.000 2.097 609 E HA -0.197 4.155 4.350 0.004 0.000 0.196 609 E C 2.074 178.621 176.600 -0.087 0.000 1.000 609 E CA 1.318 57.687 56.400 -0.053 0.000 0.804 609 E CB 0.146 29.821 29.700 -0.041 0.000 0.740 609 E HN 0.044 nan 8.360 nan 0.000 0.454 610 V N 0.854 120.767 119.914 -0.001 0.000 2.548 610 V HA -0.168 3.955 4.120 0.004 0.000 0.249 610 V C 2.366 178.476 176.094 0.027 0.000 1.055 610 V CA 1.447 63.774 62.300 0.046 0.000 1.065 610 V CB -0.459 31.465 31.823 0.169 0.000 0.681 610 V HN 0.430 nan 8.190 nan 0.000 0.462 611 A N 0.175 123.042 122.820 0.078 0.000 1.898 611 A HA -0.206 4.116 4.320 0.004 0.000 0.216 611 A C 2.288 179.792 177.584 -0.133 0.000 1.181 611 A CA 1.819 53.904 52.037 0.080 0.000 0.620 611 A CB -0.361 18.761 19.000 0.204 0.000 0.819 611 A HN 0.530 nan 8.150 nan 0.000 0.442 612 K N -0.127 120.148 120.400 -0.209 0.000 1.991 612 K HA -0.148 4.175 4.320 0.004 0.000 0.212 612 K C 1.962 178.332 176.600 -0.383 0.000 1.049 612 K CA 1.476 57.597 56.287 -0.276 0.000 0.932 612 K CB -0.218 32.133 32.500 -0.250 0.000 0.717 612 K HN 0.167 nan 8.250 nan 0.000 0.441 613 K N 0.664 120.730 120.400 -0.557 0.000 2.173 613 K HA -0.146 4.177 4.320 0.004 0.000 0.207 613 K C 1.881 177.875 176.600 -1.010 0.000 1.046 613 K CA 1.541 57.203 56.287 -1.042 0.000 0.929 613 K CB -0.231 31.161 32.500 -1.846 0.000 0.720 613 K HN 0.329 nan 8.250 nan 0.000 0.453 614 M N 0.077 119.330 119.600 -0.577 0.000 2.556 614 M HA -0.039 4.443 4.480 0.004 0.000 0.245 614 M C -0.327 175.851 176.300 -0.205 0.000 1.128 614 M CA 0.138 55.252 55.300 -0.309 0.000 1.069 614 M CB -0.226 32.328 32.600 -0.078 0.000 1.469 614 M HN 0.034 nan 8.290 nan 0.000 0.494 615 D N 1.884 122.141 120.400 -0.239 0.000 2.812 615 D HA -0.159 4.484 4.640 0.004 0.000 0.237 615 D C -1.105 175.132 176.300 -0.105 0.000 1.162 615 D CA 0.417 54.312 54.000 -0.174 0.000 0.740 615 D CB -0.740 39.970 40.800 -0.150 0.000 1.000 615 D HN 0.290 nan 8.370 nan 0.000 0.416 616 L N 0.583 121.748 121.223 -0.098 0.000 2.360 616 L HA 0.367 4.710 4.340 0.004 0.000 0.271 616 L C 0.890 177.701 176.870 -0.098 0.000 1.057 616 L CA -0.932 53.892 54.840 -0.026 0.000 0.803 616 L CB 0.931 43.042 42.059 0.086 0.000 1.207 616 L HN 0.095 nan 8.230 nan 0.000 0.445 617 D N 2.555 122.934 120.400 -0.035 0.000 2.398 617 D HA 0.086 4.728 4.640 0.004 0.000 0.250 617 D C 0.415 176.611 176.300 -0.174 0.000 1.287 617 D CA 0.268 54.225 54.000 -0.072 0.000 0.992 617 D CB 0.689 41.493 40.800 0.006 0.000 1.071 617 D HN 0.375 nan 8.370 nan 0.000 0.514 618 M N 2.612 121.952 119.600 -0.434 0.000 2.505 618 M HA 0.142 4.625 4.480 0.004 0.000 0.230 618 M C 1.737 177.798 176.300 -0.399 0.000 1.153 618 M CA -0.135 54.622 55.300 -0.906 0.000 0.997 618 M CB 0.450 32.334 32.600 -1.192 0.000 1.606 618 M HN 0.171 nan 8.290 nan 0.000 0.481 619 R N 1.864 122.259 120.500 -0.174 0.000 2.075 619 R HA -0.043 4.299 4.340 0.004 0.000 0.232 619 R C 0.296 176.609 176.300 0.022 0.000 1.126 619 R CA 1.011 57.070 56.100 -0.069 0.000 0.963 619 R CB -0.031 30.243 30.300 -0.044 0.000 0.858 619 R HN 0.356 nan 8.270 nan 0.000 0.435 620 K N -0.498 119.957 120.400 0.091 0.000 2.468 620 K HA 0.229 4.551 4.320 0.004 0.000 0.252 620 K C 0.402 177.158 176.600 0.260 0.000 0.932 620 K CA -0.369 56.005 56.287 0.146 0.000 0.794 620 K CB 1.942 34.496 32.500 0.090 0.000 1.241 620 K HN -0.136 nan 8.250 nan 0.000 0.428 621 T N -1.492 113.203 114.554 0.233 0.000 2.778 621 T HA -0.241 4.111 4.350 0.004 0.000 0.269 621 T C 1.797 176.549 174.700 0.087 0.000 1.050 621 T CA 1.870 64.070 62.100 0.166 0.000 1.137 621 T CB -0.599 68.305 68.868 0.061 0.000 0.860 621 T HN 0.676 nan 8.240 nan 0.000 0.468 622 S N 1.812 117.563 115.700 0.086 0.000 2.584 622 S HA -0.059 4.414 4.470 0.004 0.000 0.240 622 S C 2.071 176.716 174.600 0.076 0.000 0.975 622 S CA 0.831 59.066 58.200 0.058 0.000 0.949 622 S CB -0.904 62.325 63.200 0.048 0.000 0.761 622 S HN 0.819 nan 8.310 nan 0.000 0.536 623 S N 1.616 117.398 115.700 0.136 0.000 2.496 623 S HA 0.222 4.694 4.470 0.004 0.000 0.224 623 S C 0.986 175.668 174.600 0.136 0.000 0.996 623 S CA 0.230 58.522 58.200 0.154 0.000 0.927 623 S CB -0.943 62.394 63.200 0.227 0.000 0.774 623 S HN 0.647 nan 8.310 nan 0.000 0.524 624 L N 0.870 122.135 121.223 0.070 0.000 3.717 624 L HA -0.161 4.181 4.340 0.004 0.000 0.411 624 L C 1.536 178.397 176.870 -0.015 0.000 1.233 624 L CA 0.695 55.513 54.840 -0.037 0.000 0.917 624 L CB -2.511 39.544 42.059 -0.006 0.000 1.902 624 L HN 0.747 nan 8.230 nan 0.000 0.894 625 W N -0.144 121.172 121.300 0.025 0.000 2.425 625 W HA -0.102 4.561 4.660 0.004 0.000 0.277 625 W C 1.683 178.225 176.519 0.038 0.000 1.231 625 W CA 1.101 58.463 57.345 0.029 0.000 1.248 625 W CB -0.622 28.847 29.460 0.014 0.000 1.117 625 W HN 0.283 nan 8.180 nan 0.000 0.568 626 K N 1.074 120.978 120.400 -0.825 0.000 2.057 626 K HA -0.134 4.188 4.320 0.004 0.000 0.206 626 K C 1.529 177.983 176.600 -0.242 0.000 1.050 626 K CA 2.201 58.065 56.287 -0.705 0.000 0.935 626 K CB -0.277 31.671 32.500 -0.920 0.000 0.715 626 K HN 0.015 nan 8.250 nan 0.000 0.439 627 D N 0.764 121.046 120.400 -0.197 0.000 2.097 627 D HA -0.154 4.488 4.640 0.004 0.000 0.195 627 D C 2.001 178.307 176.300 0.011 0.000 0.989 627 D CA 1.091 55.044 54.000 -0.078 0.000 0.827 627 D CB -0.022 40.738 40.800 -0.066 0.000 0.966 627 D HN 0.178 nan 8.370 nan 0.000 0.456 628 Q N 0.139 119.970 119.800 0.053 0.000 2.050 628 Q HA -0.130 4.213 4.340 0.004 0.000 0.202 628 Q C 2.319 178.422 176.000 0.172 0.000 0.980 628 Q CA 1.417 57.294 55.803 0.123 0.000 0.840 628 Q CB -0.217 28.614 28.738 0.156 0.000 0.898 628 Q HN 0.315 nan 8.270 nan 0.000 0.424 629 A N 0.762 123.696 122.820 0.190 0.000 1.933 629 A HA -0.174 4.148 4.320 0.004 0.000 0.218 629 A C 2.039 179.753 177.584 0.217 0.000 1.175 629 A CA 1.061 53.244 52.037 0.244 0.000 0.628 629 A CB -0.593 18.569 19.000 0.270 0.000 0.814 629 A HN 0.346 nan 8.150 nan 0.000 0.444 630 L N 0.039 121.339 121.223 0.128 0.000 2.012 630 L HA -0.143 4.199 4.340 0.004 0.000 0.210 630 L C 2.407 179.346 176.870 0.115 0.000 1.073 630 L CA 2.051 56.949 54.840 0.097 0.000 0.748 630 L CB -0.555 41.514 42.059 0.016 0.000 0.891 630 L HN 0.166 nan 8.230 nan 0.000 0.431 631 V N -0.120 119.862 119.914 0.112 0.000 2.287 631 V HA -0.282 3.841 4.120 0.004 0.000 0.248 631 V C 2.684 178.873 176.094 0.158 0.000 1.053 631 V CA 1.930 64.301 62.300 0.118 0.000 1.027 631 V CB -0.791 31.101 31.823 0.114 0.000 0.646 631 V HN 0.469 nan 8.190 nan 0.000 0.447 632 E N 0.037 120.383 120.200 0.243 0.000 2.058 632 E HA -0.201 4.152 4.350 0.004 0.000 0.194 632 E C 2.134 178.916 176.600 0.303 0.000 0.997 632 E CA 1.546 58.159 56.400 0.355 0.000 0.801 632 E CB -0.478 29.528 29.700 0.510 0.000 0.746 632 E HN 0.595 nan 8.360 nan 0.000 0.450 633 I N 1.641 122.422 120.570 0.352 0.000 2.264 633 I HA -0.277 3.895 4.170 0.004 0.000 0.248 633 I C 2.082 178.289 176.117 0.149 0.000 1.111 633 I CA 0.963 62.484 61.300 0.369 0.000 1.382 633 I CB -0.292 37.959 38.000 0.418 0.000 1.060 633 I HN 0.085 nan 8.210 nan 0.000 0.418 634 N N 0.593 119.350 118.700 0.094 0.000 2.331 634 N HA -0.039 4.704 4.740 0.004 0.000 0.180 634 N C 1.953 177.447 175.510 -0.027 0.000 1.019 634 N CA 1.115 54.173 53.050 0.014 0.000 0.881 634 N CB 0.124 38.625 38.487 0.022 0.000 0.972 634 N HN 0.376 nan 8.380 nan 0.000 0.435 635 I N 1.090 121.635 120.570 -0.041 0.000 2.353 635 I HA -0.167 4.005 4.170 0.004 0.000 0.248 635 I C 2.375 178.352 176.117 -0.233 0.000 1.119 635 I CA 0.506 61.724 61.300 -0.136 0.000 1.417 635 I CB -0.111 37.773 38.000 -0.193 0.000 1.078 635 I HN 0.030 nan 8.210 nan 0.000 0.421 636 A N 0.257 122.886 122.820 -0.318 0.000 1.898 636 A HA -0.136 4.187 4.320 0.004 0.000 0.216 636 A C 2.403 179.904 177.584 -0.138 0.000 1.181 636 A CA 1.510 53.295 52.037 -0.420 0.000 0.620 636 A CB -0.859 17.540 19.000 -1.002 0.000 0.819 636 A HN 0.222 nan 8.150 nan 0.000 0.442 637 V N 0.089 119.953 119.914 -0.083 0.000 2.295 637 V HA -0.256 3.866 4.120 0.004 0.000 0.246 637 V C 2.586 178.655 176.094 -0.041 0.000 1.049 637 V CA 1.999 64.278 62.300 -0.035 0.000 1.024 637 V CB -0.758 30.965 31.823 -0.167 0.000 0.648 637 V HN 0.568 nan 8.190 nan 0.000 0.447 638 L N -1.297 119.879 121.223 -0.077 0.000 2.017 638 L HA -0.224 4.118 4.340 0.004 0.000 0.208 638 L C 2.508 179.405 176.870 0.045 0.000 1.073 638 L CA 2.130 56.943 54.840 -0.046 0.000 0.745 638 L CB -0.738 41.297 42.059 -0.041 0.000 0.894 638 L HN 0.434 nan 8.230 nan 0.000 0.432 639 Y N 0.639 120.880 120.300 -0.098 0.000 2.128 639 Y HA -0.292 4.260 4.550 0.004 0.000 0.284 639 Y C 2.776 178.655 175.900 -0.035 0.000 1.154 639 Y CA 1.771 59.809 58.100 -0.104 0.000 1.149 639 Y CB -0.404 37.924 38.460 -0.220 0.000 0.976 639 Y HN 0.073 nan 8.280 nan 0.000 0.505 640 S N 0.279 115.898 115.700 -0.135 0.000 2.359 640 S HA -0.191 4.281 4.470 0.004 0.000 0.224 640 S C 1.807 176.349 174.600 -0.097 0.000 1.035 640 S CA 1.609 59.706 58.200 -0.173 0.000 1.018 640 S CB -0.824 62.400 63.200 0.040 0.000 0.876 640 S HN 0.442 nan 8.310 nan 0.000 0.448 641 F N 1.875 121.739 119.950 -0.144 0.000 2.102 641 F HA -0.117 4.412 4.527 0.004 0.000 0.298 641 F C 2.703 178.432 175.800 -0.119 0.000 1.105 641 F CA 1.216 59.160 58.000 -0.093 0.000 1.239 641 F CB -0.751 38.221 39.000 -0.045 0.000 0.991 641 F HN 0.209 nan 8.300 nan 0.000 0.474 642 Q N -0.702 119.129 119.800 0.051 0.000 2.124 642 Q HA -0.161 4.182 4.340 0.004 0.000 0.202 642 Q C 2.389 178.317 176.000 -0.121 0.000 0.977 642 Q CA 1.792 57.575 55.803 -0.032 0.000 0.850 642 Q CB -0.336 28.383 28.738 -0.032 0.000 0.901 642 Q HN 0.267 nan 8.270 nan 0.000 0.429 643 S N 1.075 116.625 115.700 -0.248 0.000 2.356 643 S HA -0.131 4.341 4.470 0.004 0.000 0.223 643 S C 1.051 175.540 174.600 -0.185 0.000 1.032 643 S CA 1.363 59.391 58.200 -0.286 0.000 1.005 643 S CB -0.176 62.716 63.200 -0.513 0.000 0.867 643 S HN 0.347 nan 8.310 nan 0.000 0.449 644 D N 0.835 121.125 120.400 -0.182 0.000 2.336 644 D HA 0.111 4.753 4.640 0.004 0.000 0.229 644 D C 0.050 176.278 176.300 -0.121 0.000 1.061 644 D CA 0.182 54.090 54.000 -0.152 0.000 0.875 644 D CB -0.186 40.500 40.800 -0.190 0.000 0.904 644 D HN 0.337 nan 8.370 nan 0.000 0.525 645 K N -0.530 119.811 120.400 -0.099 0.000 3.077 645 K HA -0.149 4.173 4.320 0.004 0.000 0.264 645 K C -0.768 175.796 176.600 -0.060 0.000 1.008 645 K CA 0.104 56.348 56.287 -0.070 0.000 0.740 645 K CB -1.625 30.835 32.500 -0.067 0.000 1.273 645 K HN 0.042 nan 8.250 nan 0.000 0.477 646 V N 1.360 121.245 119.914 -0.048 0.000 2.398 646 V HA 0.111 4.233 4.120 0.004 0.000 0.286 646 V C 0.851 177.025 176.094 0.133 0.000 1.026 646 V CA -0.652 61.643 62.300 -0.008 0.000 0.868 646 V CB 1.780 33.503 31.823 -0.167 0.000 0.982 646 V HN 0.245 nan 8.190 nan 0.000 0.443 647 T N 6.596 121.193 114.554 0.071 0.000 2.891 647 T HA 0.307 4.659 4.350 0.004 0.000 0.296 647 T C -0.231 174.575 174.700 0.178 0.000 1.025 647 T CA 1.052 63.148 62.100 -0.006 0.000 1.149 647 T CB -0.057 68.685 68.868 -0.211 0.000 1.007 647 T HN 0.593 nan 8.240 nan 0.000 0.528 648 I N 2.417 123.033 120.570 0.075 0.000 2.882 648 I HA 0.590 4.763 4.170 0.004 0.000 0.298 648 I C -1.654 174.507 176.117 0.073 0.000 1.462 648 I CA -0.896 60.478 61.300 0.123 0.000 1.000 648 I CB 1.848 39.843 38.000 -0.008 0.000 1.340 648 I HN 0.446 nan 8.210 nan 0.000 0.462 649 V N 5.261 125.260 119.914 0.142 0.000 2.638 649 V HA 0.478 4.600 4.120 0.004 0.000 0.306 649 V C -1.165 174.970 176.094 0.068 0.000 1.052 649 V CA -0.287 62.086 62.300 0.122 0.000 0.885 649 V CB 2.218 34.187 31.823 0.244 0.000 0.999 649 V HN 0.875 nan 8.190 nan 0.000 0.424 650 D N 4.080 124.491 120.400 0.020 0.000 2.344 650 D HA 0.165 4.807 4.640 0.004 0.000 0.244 650 D C 1.317 177.583 176.300 -0.057 0.000 1.134 650 D CA 0.171 54.150 54.000 -0.036 0.000 0.930 650 D CB 0.511 41.257 40.800 -0.089 0.000 1.175 650 D HN 0.734 nan 8.370 nan 0.000 0.437 651 H N 0.370 119.372 119.070 -0.112 0.000 2.456 651 H HA -0.156 4.402 4.556 0.004 0.000 0.296 651 H C 1.006 176.229 175.328 -0.175 0.000 1.079 651 H CA 1.321 57.266 56.048 -0.172 0.000 1.322 651 H CB -0.578 29.026 29.762 -0.264 0.000 1.388 651 H HN 0.535 nan 8.280 nan 0.000 0.538 652 H N 0.760 119.662 119.070 -0.281 0.000 2.299 652 H HA -0.080 4.478 4.556 0.004 0.000 0.302 652 H C 2.513 177.831 175.328 -0.017 0.000 1.078 652 H CA 1.423 57.403 56.048 -0.114 0.000 1.323 652 H CB -0.214 29.444 29.762 -0.172 0.000 1.381 652 H HN 0.378 nan 8.280 nan 0.000 0.498 653 S N 0.411 116.163 115.700 0.086 0.000 2.356 653 S HA -0.127 4.345 4.470 0.004 0.000 0.223 653 S C 2.419 177.086 174.600 0.112 0.000 1.032 653 S CA 1.201 59.454 58.200 0.088 0.000 1.005 653 S CB -0.292 62.947 63.200 0.066 0.000 0.867 653 S HN 0.483 nan 8.310 nan 0.000 0.449 654 A N 0.733 123.620 122.820 0.111 0.000 1.898 654 A HA -0.067 4.255 4.320 0.004 0.000 0.216 654 A C 2.458 180.144 177.584 0.169 0.000 1.181 654 A CA 2.324 54.448 52.037 0.146 0.000 0.620 654 A CB -1.537 17.540 19.000 0.128 0.000 0.819 654 A HN 0.777 nan 8.150 nan 0.000 0.442 655 T N -2.258 112.380 114.554 0.141 0.000 2.857 655 T HA -0.120 4.232 4.350 0.004 0.000 0.266 655 T C 1.753 176.587 174.700 0.224 0.000 1.048 655 T CA 1.402 63.610 62.100 0.180 0.000 1.139 655 T CB -0.324 68.616 68.868 0.120 0.000 0.874 655 T HN 0.599 nan 8.240 nan 0.000 0.455 656 E N 1.065 121.370 120.200 0.174 0.000 2.077 656 E HA -0.140 4.212 4.350 0.004 0.000 0.193 656 E C 2.347 179.039 176.600 0.153 0.000 0.989 656 E CA 1.310 57.801 56.400 0.153 0.000 0.800 656 E CB -0.250 29.522 29.700 0.121 0.000 0.746 656 E HN 0.526 nan 8.360 nan 0.000 0.452 657 S N 0.033 115.831 115.700 0.164 0.000 2.382 657 S HA -0.142 4.330 4.470 0.004 0.000 0.228 657 S C 1.458 176.178 174.600 0.200 0.000 1.027 657 S CA 1.012 59.309 58.200 0.161 0.000 0.991 657 S CB -0.382 62.917 63.200 0.164 0.000 0.823 657 S HN 0.388 nan 8.310 nan 0.000 0.469 658 F N 2.171 122.194 119.950 0.122 0.000 2.186 658 F HA -0.050 4.479 4.527 0.003 0.000 0.299 658 F C 1.781 177.681 175.800 0.167 0.000 1.090 658 F CA 0.883 58.977 58.000 0.156 0.000 1.307 658 F CB -0.197 38.874 39.000 0.119 0.000 1.019 658 F HN 0.092 nan 8.300 nan 0.000 0.489 659 I N 0.712 121.344 120.570 0.104 0.000 2.179 659 I HA -0.286 3.887 4.170 0.004 0.000 0.242 659 I C 2.237 178.321 176.117 -0.054 0.000 1.088 659 I CA 1.512 62.822 61.300 0.016 0.000 1.357 659 I CB -1.258 36.807 38.000 0.109 0.000 1.051 659 I HN 0.194 nan 8.210 nan 0.000 0.409 660 K N -0.411 119.994 120.400 0.009 0.000 2.026 660 K HA -0.252 4.071 4.320 0.004 0.000 0.208 660 K C 2.195 178.785 176.600 -0.016 0.000 1.048 660 K CA 1.642 57.934 56.287 0.008 0.000 0.929 660 K CB -0.445 32.083 32.500 0.046 0.000 0.713 660 K HN 0.316 nan 8.250 nan 0.000 0.439 661 H N 0.967 119.967 119.070 -0.116 0.000 2.319 661 H HA -0.104 4.454 4.556 0.004 0.000 0.299 661 H C 2.052 177.262 175.328 -0.197 0.000 1.092 661 H CA 2.115 58.080 56.048 -0.138 0.000 1.302 661 H CB -0.104 29.567 29.762 -0.151 0.000 1.373 661 H HN 0.078 nan 8.280 nan 0.000 0.497 662 M N 0.082 119.376 119.600 -0.510 0.000 2.065 662 M HA -0.199 4.283 4.480 0.004 0.000 0.259 662 M C 2.119 178.350 176.300 -0.115 0.000 1.069 662 M CA 2.245 57.285 55.300 -0.434 0.000 1.110 662 M CB -0.086 32.251 32.600 -0.438 0.000 1.328 662 M HN 0.458 nan 8.290 nan 0.000 0.405 663 E N -0.043 120.095 120.200 -0.103 0.000 2.058 663 E HA -0.256 4.096 4.350 0.004 0.000 0.194 663 E C 1.692 178.291 176.600 -0.002 0.000 0.997 663 E CA 1.599 57.977 56.400 -0.036 0.000 0.801 663 E CB -0.271 29.399 29.700 -0.049 0.000 0.746 663 E HN 0.517 nan 8.360 nan 0.000 0.450 664 N N 0.866 119.534 118.700 -0.054 0.000 2.069 664 N HA -0.207 4.536 4.740 0.004 0.000 0.191 664 N C 1.622 177.099 175.510 -0.055 0.000 1.031 664 N CA 1.361 54.388 53.050 -0.038 0.000 0.852 664 N CB 0.018 38.489 38.487 -0.026 0.000 1.018 664 N HN 0.087 nan 8.380 nan 0.000 0.423 665 E N -0.626 119.474 120.200 -0.165 0.000 2.085 665 E HA -0.188 4.164 4.350 0.004 0.000 0.194 665 E C 1.878 178.406 176.600 -0.121 0.000 0.994 665 E CA 0.912 57.191 56.400 -0.201 0.000 0.801 665 E CB -0.467 28.988 29.700 -0.408 0.000 0.743 665 E HN 0.562 nan 8.360 nan 0.000 0.453 666 Y N 1.067 121.296 120.300 -0.118 0.000 2.145 666 Y HA -0.174 4.379 4.550 0.004 0.000 0.286 666 Y C 2.640 178.520 175.900 -0.032 0.000 1.145 666 Y CA 1.618 59.687 58.100 -0.053 0.000 1.148 666 Y CB -0.108 38.331 38.460 -0.036 0.000 0.981 666 Y HN -0.030 nan 8.280 nan 0.000 0.507 667 R N -1.031 119.538 120.500 0.114 0.000 2.075 667 R HA -0.141 4.202 4.340 0.004 0.000 0.232 667 R C 2.398 178.713 176.300 0.026 0.000 1.126 667 R CA 1.643 57.780 56.100 0.062 0.000 0.963 667 R CB -0.774 29.552 30.300 0.044 0.000 0.858 667 R HN 0.556 nan 8.270 nan 0.000 0.435 668 C N -1.411 117.893 119.300 0.007 0.000 2.590 668 C HA 0.308 4.770 4.460 0.004 0.000 0.272 668 C C 2.100 177.080 174.990 -0.017 0.000 1.338 668 C CA -0.208 58.812 59.018 0.003 0.000 1.746 668 C CB -0.126 27.625 27.740 0.019 0.000 2.020 668 C HN 0.346 nan 8.230 nan 0.000 0.531 669 R N 0.133 120.601 120.500 -0.053 0.000 2.469 669 R HA 0.325 4.667 4.340 0.004 0.000 0.250 669 R C 1.481 177.711 176.300 -0.117 0.000 0.909 669 R CA 0.903 56.953 56.100 -0.083 0.000 1.050 669 R CB 0.397 30.627 30.300 -0.117 0.000 1.256 669 R HN 0.662 nan 8.270 nan 0.000 0.550 670 G N -0.028 108.699 108.800 -0.122 0.000 2.132 670 G HA2 -0.128 3.835 3.960 0.004 0.000 0.234 670 G HA3 -0.128 3.835 3.960 0.004 0.000 0.234 670 G C 0.149 174.867 174.900 -0.304 0.000 0.989 670 G CA 0.024 45.042 45.100 -0.136 0.000 0.676 670 G HN 0.831 nan 8.290 nan 0.000 0.522 671 G N -2.346 106.113 108.800 -0.569 0.000 2.368 671 G HA2 0.520 4.482 3.960 0.004 0.000 0.302 671 G HA3 0.520 4.482 3.960 0.004 0.000 0.302 671 G C -0.750 173.741 174.900 -0.682 0.000 1.329 671 G CA 0.501 44.955 45.100 -1.076 0.000 0.935 671 G HN 1.964 nan 8.290 nan 0.000 0.590 672 C N 2.194 121.175 119.300 -0.532 0.000 3.044 672 C HA 0.638 5.100 4.460 0.004 0.000 0.382 672 C C -2.554 172.338 174.990 -0.163 0.000 1.071 672 C CA -0.989 57.881 59.018 -0.247 0.000 1.296 672 C CB 0.862 28.496 27.740 -0.176 0.000 1.730 672 C HN 0.735 nan 8.230 nan 0.000 0.513 673 P HA 0.415 nan 4.420 nan 0.000 0.267 673 P C -0.630 176.564 177.300 -0.177 0.000 1.205 673 P CA 0.559 63.266 63.100 -0.654 0.000 0.765 673 P CB 1.201 32.262 31.700 -1.065 0.000 0.828 674 A N 2.389 125.183 122.820 -0.043 0.000 2.488 674 A HA 0.406 4.728 4.320 0.004 0.000 0.298 674 A C -1.117 176.529 177.584 0.103 0.000 1.044 674 A CA -0.555 51.551 52.037 0.116 0.000 0.693 674 A CB 1.276 20.484 19.000 0.346 0.000 1.272 674 A HN 0.451 nan 8.150 nan 0.000 0.402 675 D N 1.970 122.416 120.400 0.077 0.000 2.428 675 D HA 0.153 4.795 4.640 0.004 0.000 0.221 675 D C 0.774 177.203 176.300 0.215 0.000 1.123 675 D CA -0.480 53.597 54.000 0.129 0.000 0.869 675 D CB 0.352 41.181 40.800 0.048 0.000 1.032 675 D HN 0.584 nan 8.370 nan 0.000 0.506 676 W N 3.941 125.281 121.300 0.067 0.000 2.321 676 W HA -0.254 4.408 4.660 0.004 0.000 0.306 676 W C 1.702 178.258 176.519 0.062 0.000 1.217 676 W CA 1.157 58.530 57.345 0.047 0.000 1.257 676 W CB 0.029 29.496 29.460 0.011 0.000 1.145 676 W HN 0.313 nan 8.180 nan 0.000 0.509 677 V N -0.469 119.740 119.914 0.492 0.000 2.469 677 V HA -0.319 3.803 4.120 0.004 0.000 0.251 677 V C 1.557 177.768 176.094 0.194 0.000 1.064 677 V CA 2.118 64.653 62.300 0.392 0.000 1.066 677 V CB -0.898 31.163 31.823 0.396 0.000 0.667 677 V HN 0.311 nan 8.190 nan 0.000 0.461 678 W N -1.444 119.845 121.300 -0.018 0.000 2.630 678 W HA 0.223 4.885 4.660 0.004 0.000 0.271 678 W C 2.189 178.603 176.519 -0.174 0.000 1.244 678 W CA -0.046 57.256 57.345 -0.072 0.000 1.353 678 W CB -0.132 29.307 29.460 -0.035 0.000 1.080 678 W HN 0.069 nan 8.180 nan 0.000 0.594 679 I N 0.067 120.611 120.570 -0.043 0.000 2.202 679 I HA -0.121 4.051 4.170 0.004 0.000 0.242 679 I C 0.738 176.654 176.117 -0.335 0.000 1.091 679 I CA 0.873 62.016 61.300 -0.262 0.000 1.368 679 I CB -1.687 36.084 38.000 -0.383 0.000 1.058 679 I HN -0.422 nan 8.210 nan 0.000 0.410 680 V N 3.974 123.587 119.914 -0.502 0.000 2.493 680 V HA 0.014 4.136 4.120 0.004 0.000 0.292 680 V C -1.886 174.011 176.094 -0.328 0.000 1.016 680 V CA -0.866 61.118 62.300 -0.527 0.000 1.097 680 V CB -0.286 30.951 31.823 -0.976 0.000 0.947 680 V HN 0.153 nan 8.190 nan 0.000 0.479 681 P HA 0.096 nan 4.420 nan 0.000 0.267 681 P C -1.725 175.427 177.300 -0.247 0.000 1.200 681 P CA -1.031 61.923 63.100 -0.245 0.000 0.772 681 P CB 0.060 31.607 31.700 -0.255 0.000 0.855 682 P HA -0.043 nan 4.420 nan 0.000 0.239 682 P C 0.025 177.203 177.300 -0.202 0.000 1.184 682 P CA 1.317 64.290 63.100 -0.212 0.000 0.760 682 P CB -0.002 31.570 31.700 -0.213 0.000 0.884 683 M N -4.868 114.572 119.600 -0.267 0.000 2.470 683 M HA 0.508 4.990 4.480 0.004 0.000 0.285 683 M C -0.430 175.723 176.300 -0.246 0.000 1.213 683 M CA -0.631 54.526 55.300 -0.237 0.000 0.901 683 M CB 2.033 34.481 32.600 -0.253 0.000 1.718 683 M HN -0.352 nan 8.290 nan 0.000 0.469 684 S N 0.688 116.306 115.700 -0.137 0.000 3.581 684 S HA -0.180 4.293 4.470 0.004 0.000 0.354 684 S C 1.112 175.654 174.600 -0.097 0.000 1.059 684 S CA 0.875 59.031 58.200 -0.073 0.000 1.060 684 S CB -1.982 61.242 63.200 0.040 0.000 0.908 684 S HN 1.234 nan 8.310 nan 0.000 0.475 685 G N 2.384 111.102 108.800 -0.136 0.000 2.631 685 G HA2 -0.348 3.614 3.960 0.004 0.000 0.219 685 G HA3 -0.348 3.614 3.960 0.004 0.000 0.219 685 G C 1.488 176.252 174.900 -0.226 0.000 1.214 685 G CA 1.651 46.682 45.100 -0.114 0.000 0.785 685 G HN 1.308 nan 8.290 nan 0.000 0.596 686 S N 0.794 116.092 115.700 -0.671 0.000 2.507 686 S HA 0.003 4.475 4.470 0.004 0.000 0.235 686 S C 2.133 176.708 174.600 -0.042 0.000 0.988 686 S CA 1.051 58.768 58.200 -0.805 0.000 0.944 686 S CB -0.420 62.104 63.200 -1.127 0.000 0.762 686 S HN 0.791 nan 8.310 nan 0.000 0.526 687 I N 0.739 121.320 120.570 0.018 0.000 3.812 687 I HA 0.236 4.409 4.170 0.004 0.000 0.320 687 I C 0.330 176.588 176.117 0.234 0.000 1.276 687 I CA -0.232 61.158 61.300 0.150 0.000 1.164 687 I CB -0.622 37.465 38.000 0.146 0.000 1.009 687 I HN 0.223 nan 8.210 nan 0.000 0.431 688 T N -1.643 113.034 114.554 0.205 0.000 2.895 688 T HA 0.459 4.811 4.350 0.004 0.000 0.283 688 T C -1.545 173.327 174.700 0.286 0.000 1.014 688 T CA -1.931 60.302 62.100 0.221 0.000 1.037 688 T CB 1.820 70.762 68.868 0.123 0.000 1.006 688 T HN -0.087 nan 8.240 nan 0.000 0.468 689 P HA -0.097 nan 4.420 nan 0.000 0.220 689 P C 1.796 179.297 177.300 0.335 0.000 1.148 689 P CA 0.992 64.294 63.100 0.335 0.000 0.803 689 P CB -0.334 31.506 31.700 0.234 0.000 0.782 690 V N -3.298 116.756 119.914 0.234 0.000 2.490 690 V HA -0.230 3.892 4.120 0.004 0.000 0.250 690 V C 2.417 178.592 176.094 0.134 0.000 1.061 690 V CA 1.430 63.831 62.300 0.169 0.000 1.064 690 V CB -2.343 29.495 31.823 0.025 0.000 0.670 690 V HN -0.096 nan 8.190 nan 0.000 0.461 691 F N 1.779 121.698 119.950 -0.053 0.000 2.120 691 F HA -0.204 4.325 4.527 0.003 0.000 0.300 691 F C 2.508 178.416 175.800 0.180 0.000 1.095 691 F CA 2.353 60.341 58.000 -0.021 0.000 1.249 691 F CB -0.311 38.552 39.000 -0.227 0.000 0.995 691 F HN 0.266 nan 8.300 nan 0.000 0.480 692 H N -1.057 118.336 119.070 0.538 0.000 2.539 692 H HA 0.083 4.641 4.556 0.004 0.000 0.267 692 H C 0.358 175.924 175.328 0.396 0.000 0.982 692 H CA 0.283 56.599 56.048 0.446 0.000 1.146 692 H CB -0.226 29.780 29.762 0.406 0.000 1.382 692 H HN 0.256 nan 8.280 nan 0.000 0.577 693 Q N 2.040 122.106 119.800 0.443 0.000 2.331 693 Q HA 0.135 4.477 4.340 0.004 0.000 0.257 693 Q C -0.505 175.722 176.000 0.378 0.000 0.957 693 Q CA -0.321 55.699 55.803 0.363 0.000 0.923 693 Q CB 0.656 29.577 28.738 0.305 0.000 1.212 693 Q HN 0.237 nan 8.270 nan 0.000 0.443 694 E N 3.636 124.008 120.200 0.287 0.000 2.373 694 E HA 0.251 4.603 4.350 0.004 0.000 0.267 694 E C -0.475 176.259 176.600 0.223 0.000 1.032 694 E CA 0.305 56.838 56.400 0.221 0.000 0.889 694 E CB 0.791 30.607 29.700 0.193 0.000 0.984 694 E HN 0.608 nan 8.360 nan 0.000 0.425 695 M N 2.358 122.097 119.600 0.232 0.000 2.550 695 M HA 0.421 4.903 4.480 0.004 0.000 0.292 695 M C -1.060 175.368 176.300 0.213 0.000 1.221 695 M CA -0.703 54.754 55.300 0.263 0.000 0.873 695 M CB 1.809 34.614 32.600 0.341 0.000 1.727 695 M HN 0.226 nan 8.290 nan 0.000 0.459 696 L N 1.589 122.955 121.223 0.239 0.000 2.322 696 L HA 0.533 4.876 4.340 0.004 0.000 0.281 696 L C -0.658 176.302 176.870 0.150 0.000 1.014 696 L CA -0.441 54.539 54.840 0.234 0.000 0.815 696 L CB 1.792 44.057 42.059 0.344 0.000 1.247 696 L HN 0.729 nan 8.230 nan 0.000 0.421 697 N N 2.867 121.650 118.700 0.139 0.000 2.407 697 N HA 0.558 5.301 4.740 0.004 0.000 0.277 697 N C -1.767 173.814 175.510 0.117 0.000 0.995 697 N CA -0.412 52.645 53.050 0.011 0.000 0.903 697 N CB 1.405 39.916 38.487 0.040 0.000 1.218 697 N HN 0.481 nan 8.380 nan 0.000 0.487 698 Y N -0.069 120.246 120.300 0.026 0.000 2.638 698 Y HA 0.481 5.034 4.550 0.004 0.000 0.335 698 Y C -1.223 174.674 175.900 -0.004 0.000 1.155 698 Y CA -1.356 56.753 58.100 0.016 0.000 1.046 698 Y CB 0.830 39.312 38.460 0.036 0.000 1.303 698 Y HN 0.201 nan 8.280 nan 0.000 0.460 699 R N 2.195 122.794 120.500 0.165 0.000 2.229 699 R HA 0.643 4.986 4.340 0.004 0.000 0.332 699 R C -1.259 175.096 176.300 0.092 0.000 0.989 699 R CA -0.489 55.647 56.100 0.061 0.000 0.842 699 R CB 0.986 31.300 30.300 0.022 0.000 1.119 699 R HN 0.628 nan 8.270 nan 0.000 0.456 700 L N 1.877 123.129 121.223 0.048 0.000 2.330 700 L HA 0.575 4.917 4.340 0.004 0.000 0.271 700 L C 0.383 177.253 176.870 0.000 0.000 1.013 700 L CA -0.875 53.994 54.840 0.048 0.000 0.816 700 L CB 2.197 44.286 42.059 0.049 0.000 1.287 700 L HN 0.647 nan 8.230 nan 0.000 0.435 701 T N -1.126 113.437 114.554 0.015 0.000 2.912 701 T HA 0.600 4.953 4.350 0.004 0.000 0.288 701 T C -2.656 172.073 174.700 0.048 0.000 1.030 701 T CA -2.213 59.886 62.100 -0.001 0.000 1.020 701 T CB 1.667 70.539 68.868 0.007 0.000 1.056 701 T HN 0.197 nan 8.240 nan 0.000 0.480 702 P HA 0.334 nan 4.420 nan 0.000 0.269 702 P C -0.538 176.661 177.300 -0.168 0.000 1.217 702 P CA -0.170 62.875 63.100 -0.093 0.000 0.783 702 P CB 0.458 32.087 31.700 -0.119 0.000 0.898 703 S N -0.029 115.514 115.700 -0.261 0.000 2.588 703 S HA 0.640 5.112 4.470 0.004 0.000 0.269 703 S C -1.406 172.942 174.600 -0.420 0.000 1.157 703 S CA -0.847 57.183 58.200 -0.283 0.000 0.824 703 S CB 0.664 63.778 63.200 -0.143 0.000 1.126 703 S HN 0.120 nan 8.310 nan 0.000 0.464 704 F N 1.391 121.257 119.950 -0.139 0.000 2.415 704 F HA 0.627 5.156 4.527 0.004 0.000 0.348 704 F C 0.808 176.495 175.800 -0.188 0.000 1.119 704 F CA -0.235 57.679 58.000 -0.143 0.000 1.069 704 F CB 1.384 40.269 39.000 -0.191 0.000 1.124 704 F HN 0.502 nan 8.300 nan 0.000 0.472 705 E N 2.208 122.422 120.200 0.023 0.000 2.320 705 E HA 0.307 4.660 4.350 0.004 0.000 0.264 705 E C -1.196 175.381 176.600 -0.038 0.000 0.923 705 E CA -0.888 55.460 56.400 -0.087 0.000 0.796 705 E CB 1.900 31.580 29.700 -0.033 0.000 1.262 705 E HN 0.508 nan 8.360 nan 0.000 0.428 706 Y N 0.770 121.077 120.300 0.011 0.000 2.300 706 Y HA 0.177 4.729 4.550 0.004 0.000 0.328 706 Y C 0.984 176.870 175.900 -0.023 0.000 1.270 706 Y CA -0.318 57.777 58.100 -0.007 0.000 1.352 706 Y CB 1.164 39.609 38.460 -0.025 0.000 1.286 706 Y HN 0.288 nan 8.280 nan 0.000 0.536 707 Q N 2.206 122.091 119.800 0.143 0.000 2.418 707 Q HA 0.523 4.865 4.340 0.004 0.000 0.282 707 Q C -3.088 172.863 176.000 -0.082 0.000 1.044 707 Q CA -2.337 53.475 55.803 0.016 0.000 0.813 707 Q CB 2.145 30.881 28.738 -0.003 0.000 1.428 707 Q HN 0.319 nan 8.270 nan 0.000 0.402 708 P HA 0.088 nan 4.420 nan 0.000 0.272 708 P C -0.745 176.316 177.300 -0.398 0.000 1.223 708 P CA -0.108 62.853 63.100 -0.231 0.000 0.784 708 P CB 0.515 32.101 31.700 -0.190 0.000 0.923 709 D N 3.166 123.203 120.400 -0.605 0.000 2.488 709 D HA -0.020 4.622 4.640 0.004 0.000 0.238 709 D C -0.967 174.688 176.300 -1.076 0.000 1.138 709 D CA -0.810 52.526 54.000 -1.106 0.000 0.873 709 D CB 0.539 40.170 40.800 -1.947 0.000 1.183 709 D HN 0.307 nan 8.370 nan 0.000 0.458 710 P HA -0.137 nan 4.420 nan 0.000 0.218 710 P C 1.406 178.162 177.300 -0.906 0.000 1.149 710 P CA 1.080 63.583 63.100 -0.995 0.000 0.817 710 P CB -0.162 30.727 31.700 -1.352 0.000 0.785 711 W N 0.469 121.270 121.300 -0.833 0.000 2.538 711 W HA 0.050 4.712 4.660 0.004 0.000 0.254 711 W C 1.168 177.682 176.519 -0.009 0.000 1.249 711 W CA 0.379 57.558 57.345 -0.277 0.000 1.253 711 W CB -2.037 27.460 29.460 0.062 0.000 1.130 711 W HN -0.144 nan 8.180 nan 0.000 0.618 712 N N 0.113 118.656 118.700 -0.262 0.000 2.373 712 N HA -0.012 4.730 4.740 0.004 0.000 0.181 712 N C 1.416 176.895 175.510 -0.053 0.000 1.082 712 N CA 1.789 54.786 53.050 -0.088 0.000 0.885 712 N CB 0.052 38.416 38.487 -0.205 0.000 0.977 712 N HN 0.487 nan 8.380 nan 0.000 0.462 713 T N -4.112 110.385 114.554 -0.095 0.000 2.969 713 T HA 0.068 4.421 4.350 0.004 0.000 0.258 713 T C 0.512 175.219 174.700 0.012 0.000 0.962 713 T CA -0.207 61.864 62.100 -0.048 0.000 0.903 713 T CB -0.096 68.713 68.868 -0.099 0.000 1.177 713 T HN 0.026 nan 8.240 nan 0.000 0.511 714 H N 2.026 121.039 119.070 -0.096 0.000 2.964 714 H HA 0.408 4.966 4.556 0.004 0.000 0.328 714 H C -0.419 174.872 175.328 -0.060 0.000 1.030 714 H CA -0.167 55.816 56.048 -0.107 0.000 1.445 714 H CB 0.499 30.172 29.762 -0.148 0.000 1.449 714 H HN 0.076 nan 8.280 nan 0.000 0.581 715 V N 7.321 126.861 119.914 -0.624 0.000 2.339 715 V HA 0.002 4.125 4.120 0.004 0.000 0.261 715 V C -0.177 175.517 176.094 -0.667 0.000 1.058 715 V CA -0.558 61.495 62.300 -0.410 0.000 0.897 715 V CB -0.801 30.874 31.823 -0.246 0.000 1.052 715 V HN 0.719 nan 8.190 nan 0.000 0.480 716 W N 4.723 125.830 121.300 -0.321 0.000 2.251 716 W HA 0.231 4.893 4.660 0.004 0.000 0.327 716 W C 1.376 177.835 176.519 -0.099 0.000 1.361 716 W CA -0.190 57.066 57.345 -0.149 0.000 1.234 716 W CB 0.550 30.030 29.460 0.034 0.000 1.212 716 W HN 0.490 nan 8.180 nan 0.000 0.557 717 K N 2.443 122.939 120.400 0.161 0.000 2.308 717 K HA 0.323 4.646 4.320 0.004 0.000 0.197 717 K C 0.929 177.610 176.600 0.135 0.000 1.049 717 K CA 0.638 56.984 56.287 0.099 0.000 0.991 717 K CB 0.298 32.823 32.500 0.041 0.000 0.836 717 K HN 0.729 nan 8.250 nan 0.000 0.500 718 G N 0.000 108.929 108.800 0.216 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.190 45.100 0.149 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925