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 1mmw_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.485 176.300 0.309 0.000 0.893 299 R CA 0.000 56.258 56.100 0.264 0.000 0.921 299 R CB 0.000 30.415 30.300 0.192 0.000 0.687 300 F N 2.620 122.632 119.950 0.104 0.000 2.334 300 F HA 0.435 5.366 4.527 0.673 0.000 0.367 300 F C 0.039 175.880 175.800 0.070 0.000 1.115 300 F CA -0.507 57.569 58.000 0.125 0.000 1.116 300 F CB 0.937 39.975 39.000 0.063 0.000 1.230 300 F HN 0.125 nan 8.300 nan 0.000 0.484 301 L N 4.003 125.304 121.223 0.130 0.000 2.375 301 L HA 0.456 5.199 4.340 0.672 0.000 0.271 301 L C 0.093 177.002 176.870 0.065 0.000 1.107 301 L CA -0.638 54.205 54.840 0.005 0.000 0.806 301 L CB 1.124 43.049 42.059 -0.222 0.000 1.146 301 L HN 0.480 nan 8.230 nan 0.000 0.447 302 K N 1.398 121.826 120.400 0.046 0.000 2.259 302 K HA 0.692 5.415 4.320 0.672 0.000 0.249 302 K C -1.405 175.200 176.600 0.010 0.000 0.942 302 K CA -0.764 55.546 56.287 0.038 0.000 0.816 302 K CB 2.711 35.220 32.500 0.015 0.000 1.155 302 K HN 0.198 nan 8.250 nan 0.000 0.428 303 V N 2.644 122.540 119.914 -0.031 0.000 2.531 303 V HA 0.306 4.829 4.120 0.672 0.000 0.301 303 V C -0.663 175.353 176.094 -0.129 0.000 1.034 303 V CA -0.798 61.469 62.300 -0.054 0.000 0.865 303 V CB 1.771 33.562 31.823 -0.052 0.000 0.995 303 V HN 0.652 nan 8.190 nan 0.000 0.424 304 K N 4.017 124.339 120.400 -0.131 0.000 2.207 304 K HA 0.436 5.159 4.320 0.672 0.000 0.255 304 K C -0.565 175.904 176.600 -0.218 0.000 0.941 304 K CA -0.697 55.428 56.287 -0.270 0.000 0.825 304 K CB 1.364 33.551 32.500 -0.521 0.000 1.119 304 K HN 0.679 nan 8.250 nan 0.000 0.430 305 N N 4.128 122.710 118.700 -0.197 0.000 2.485 305 N HA 0.084 5.227 4.740 0.672 0.000 0.243 305 N C -0.315 175.159 175.510 -0.059 0.000 0.987 305 N CA -0.355 52.687 53.050 -0.013 0.000 0.940 305 N CB 0.420 38.918 38.487 0.018 0.000 1.122 305 N HN 0.652 nan 8.380 nan 0.000 0.509 306 W N 2.031 123.403 121.300 0.119 0.000 2.848 306 W HA 0.070 5.133 4.660 0.672 0.000 0.241 306 W C 1.915 178.485 176.519 0.084 0.000 1.289 306 W CA -0.074 57.336 57.345 0.109 0.000 1.396 306 W CB 0.274 29.822 29.460 0.145 0.000 1.138 306 W HN 0.651 nan 8.180 nan 0.000 0.677 307 E N -0.387 119.936 120.200 0.206 0.000 2.290 307 E HA -0.082 4.671 4.350 0.672 0.000 0.197 307 E C 1.814 178.427 176.600 0.020 0.000 0.948 307 E CA 1.522 57.951 56.400 0.047 0.000 0.895 307 E CB 0.190 29.845 29.700 -0.075 0.000 0.865 307 E HN 0.203 nan 8.360 nan 0.000 0.486 308 T N -2.680 111.884 114.554 0.017 0.000 3.010 308 T HA 0.147 4.900 4.350 0.672 0.000 0.257 308 T C 0.513 175.186 174.700 -0.045 0.000 1.020 308 T CA 0.297 62.391 62.100 -0.011 0.000 0.938 308 T CB 0.434 69.297 68.868 -0.008 0.000 1.049 308 T HN 0.028 nan 8.240 nan 0.000 0.522 309 D N 0.164 120.517 120.400 -0.078 0.000 2.880 309 D HA -0.143 4.900 4.640 0.672 0.000 0.198 309 D C 0.133 176.338 176.300 -0.159 0.000 1.059 309 D CA 0.702 54.613 54.000 -0.148 0.000 1.019 309 D CB -1.644 39.095 40.800 -0.102 0.000 1.112 309 D HN 0.439 nan 8.370 nan 0.000 0.424 310 V N 1.229 121.073 119.914 -0.117 0.000 2.617 310 V HA 0.065 4.588 4.120 0.672 0.000 0.304 310 V C 0.901 176.903 176.094 -0.154 0.000 1.040 310 V CA 0.329 62.561 62.300 -0.114 0.000 1.149 310 V CB 1.438 33.208 31.823 -0.088 0.000 0.914 310 V HN -0.035 nan 8.190 nan 0.000 0.487 311 V N 6.662 126.490 119.914 -0.144 0.000 2.555 311 V HA 0.559 5.082 4.120 0.672 0.000 0.302 311 V C -0.173 175.834 176.094 -0.145 0.000 1.038 311 V CA -0.592 61.614 62.300 -0.156 0.000 0.887 311 V CB 1.814 33.557 31.823 -0.134 0.000 0.991 311 V HN 0.630 nan 8.190 nan 0.000 0.434 312 L N 2.878 123.985 121.223 -0.194 0.000 2.370 312 L HA 0.661 5.404 4.340 0.672 0.000 0.266 312 L C -0.172 176.676 176.870 -0.036 0.000 1.002 312 L CA -0.456 54.261 54.840 -0.204 0.000 0.818 312 L CB 2.559 44.222 42.059 -0.660 0.000 1.325 312 L HN 0.535 nan 8.230 nan 0.000 0.418 313 T N 0.340 114.977 114.554 0.138 0.000 2.794 313 T HA 0.221 4.974 4.350 0.672 0.000 0.280 313 T C -0.771 174.138 174.700 0.349 0.000 0.987 313 T CA -0.403 61.825 62.100 0.213 0.000 0.993 313 T CB 1.466 70.446 68.868 0.187 0.000 0.939 313 T HN 0.447 nan 8.240 nan 0.000 0.449 314 D N 1.900 122.484 120.400 0.306 0.000 2.256 314 D HA 0.274 5.317 4.640 0.672 0.000 0.240 314 D C 0.704 177.091 176.300 0.146 0.000 1.062 314 D CA -0.380 53.752 54.000 0.220 0.000 0.832 314 D CB 1.658 42.602 40.800 0.240 0.000 1.135 314 D HN 0.649 nan 8.370 nan 0.000 0.484 315 T N 0.809 115.353 114.554 -0.017 0.000 2.958 315 T HA 0.057 4.810 4.350 0.672 0.000 0.256 315 T C 2.013 176.505 174.700 -0.347 0.000 0.983 315 T CA -0.273 61.662 62.100 -0.275 0.000 0.924 315 T CB -0.010 68.656 68.868 -0.337 0.000 1.136 315 T HN 0.343 nan 8.240 nan 0.000 0.506 316 L N 2.288 123.385 121.223 -0.209 0.000 2.127 316 L HA -0.145 4.599 4.340 0.672 0.000 0.211 316 L C 3.039 179.685 176.870 -0.374 0.000 1.089 316 L CA 2.074 56.788 54.840 -0.209 0.000 0.757 316 L CB -0.485 41.526 42.059 -0.080 0.000 0.899 316 L HN 0.576 nan 8.230 nan 0.000 0.434 317 H N -0.378 118.283 119.070 -0.681 0.000 2.457 317 H HA -0.186 4.773 4.556 0.672 0.000 0.297 317 H C 1.944 176.909 175.328 -0.605 0.000 1.092 317 H CA 1.084 56.404 56.048 -1.212 0.000 1.309 317 H CB -0.782 28.280 29.762 -1.167 0.000 1.382 317 H HN 0.407 nan 8.280 nan 0.000 0.535 318 L N 0.475 121.004 121.223 -1.157 0.000 2.456 318 L HA -0.072 4.672 4.340 0.672 0.000 0.224 318 L C 1.740 178.357 176.870 -0.422 0.000 1.148 318 L CA 1.053 55.416 54.840 -0.796 0.000 0.825 318 L CB -0.156 41.456 42.059 -0.745 0.000 0.937 318 L HN 0.217 nan 8.230 nan 0.000 0.450 319 K N -0.857 119.329 120.400 -0.355 0.000 2.372 319 K HA 0.114 4.837 4.320 0.672 0.000 0.200 319 K C 0.862 177.385 176.600 -0.129 0.000 1.022 319 K CA -0.167 56.001 56.287 -0.199 0.000 1.125 319 K CB 0.652 33.058 32.500 -0.156 0.000 0.855 319 K HN 0.040 nan 8.250 nan 0.000 0.524 320 S N 0.058 115.661 115.700 -0.162 0.000 2.589 320 S HA 0.047 4.920 4.470 0.672 0.000 0.265 320 S C 0.998 175.577 174.600 -0.035 0.000 1.342 320 S CA 0.309 58.479 58.200 -0.050 0.000 1.005 320 S CB 1.122 64.292 63.200 -0.050 0.000 0.909 320 S HN 0.232 nan 8.310 nan 0.000 0.555 321 T N 2.081 116.637 114.554 0.003 0.000 3.336 321 T HA 0.238 4.992 4.350 0.672 0.000 0.273 321 T C 0.191 174.897 174.700 0.010 0.000 0.932 321 T CA -0.310 61.789 62.100 -0.001 0.000 0.995 321 T CB -0.305 68.564 68.868 0.001 0.000 1.213 321 T HN 0.435 nan 8.240 nan 0.000 0.502 322 L N 2.825 124.060 121.223 0.020 0.000 2.466 322 L HA 0.531 5.274 4.340 0.672 0.000 0.257 322 L C 0.185 177.072 176.870 0.029 0.000 1.189 322 L CA 0.237 55.089 54.840 0.020 0.000 0.813 322 L CB 1.194 43.261 42.059 0.014 0.000 1.118 322 L HN 0.408 nan 8.230 nan 0.000 0.471 323 E N -0.141 120.075 120.200 0.026 0.000 2.374 323 E HA 0.126 4.880 4.350 0.672 0.000 0.260 323 E C 0.571 177.194 176.600 0.039 0.000 1.101 323 E CA 0.216 56.635 56.400 0.032 0.000 0.907 323 E CB 0.831 30.548 29.700 0.028 0.000 1.014 323 E HN 0.687 nan 8.360 nan 0.000 0.427 324 T N -1.878 112.703 114.554 0.046 0.000 3.014 324 T HA 0.262 5.015 4.350 0.672 0.000 0.250 324 T C 1.370 176.097 174.700 0.045 0.000 1.060 324 T CA 0.246 62.376 62.100 0.050 0.000 1.040 324 T CB 0.353 69.260 68.868 0.065 0.000 0.971 324 T HN 0.757 nan 8.240 nan 0.000 0.497 325 G N 0.472 109.297 108.800 0.042 0.000 2.234 325 G HA2 -0.248 4.115 3.960 0.672 0.000 0.235 325 G HA3 -0.248 4.115 3.960 0.672 0.000 0.235 325 G C 0.298 175.224 174.900 0.044 0.000 0.997 325 G CA -0.162 44.963 45.100 0.043 0.000 0.623 325 G HN 0.731 nan 8.290 nan 0.000 0.514 326 C N 1.393 120.719 119.300 0.044 0.000 2.362 326 C HA 0.929 5.792 4.460 0.672 0.000 0.363 326 C C 0.994 176.007 174.990 0.038 0.000 1.220 326 C CA 0.549 59.592 59.018 0.042 0.000 2.379 326 C CB 1.078 28.841 27.740 0.039 0.000 2.351 326 C HN 1.011 nan 8.230 nan 0.000 0.582 327 T N -2.083 112.493 114.554 0.037 0.000 2.716 327 T HA 0.376 5.129 4.350 0.672 0.000 0.286 327 T C 0.344 175.042 174.700 -0.003 0.000 1.052 327 T CA -0.548 61.571 62.100 0.031 0.000 1.024 327 T CB 1.045 69.952 68.868 0.065 0.000 1.349 327 T HN 0.638 nan 8.240 nan 0.000 0.525 328 E N -0.506 119.658 120.200 -0.060 0.000 2.274 328 E HA -0.093 4.660 4.350 0.672 0.000 0.194 328 E C 1.481 177.944 176.600 -0.229 0.000 0.996 328 E CA 0.743 57.045 56.400 -0.163 0.000 0.840 328 E CB -0.089 29.462 29.700 -0.249 0.000 0.772 328 E HN 0.526 nan 8.360 nan 0.000 0.491 329 H N -0.834 118.243 119.070 0.012 0.000 2.582 329 H HA 0.289 5.249 4.556 0.672 0.000 0.269 329 H C 0.502 175.836 175.328 0.010 0.000 0.962 329 H CA 0.457 56.511 56.048 0.010 0.000 1.230 329 H CB 1.101 30.870 29.762 0.010 0.000 1.445 329 H HN 0.085 nan 8.280 nan 0.000 0.528 330 I N 0.596 121.233 120.570 0.111 0.000 2.610 330 I HA 0.159 4.732 4.170 0.672 0.000 0.289 330 I C -1.107 175.038 176.117 0.047 0.000 1.163 330 I CA -0.702 60.641 61.300 0.072 0.000 1.044 330 I CB 1.897 39.941 38.000 0.072 0.000 1.251 330 I HN 0.018 nan 8.210 nan 0.000 0.424 331 C N 7.833 127.154 119.300 0.035 0.000 2.307 331 C HA 0.560 5.423 4.460 0.672 0.000 0.340 331 C C 0.625 175.637 174.990 0.038 0.000 1.275 331 C CA -0.462 58.574 59.018 0.031 0.000 1.811 331 C CB 0.358 28.108 27.740 0.016 0.000 2.372 331 C HN 0.849 nan 8.230 nan 0.000 0.531 332 M N 5.394 125.021 119.600 0.045 0.000 2.869 332 M HA 0.221 5.105 4.480 0.672 0.000 0.338 332 M C 1.652 177.992 176.300 0.067 0.000 1.227 332 M CA -0.070 55.262 55.300 0.054 0.000 0.946 332 M CB 0.273 32.905 32.600 0.054 0.000 1.299 332 M HN 0.991 nan 8.290 nan 0.000 0.518 333 G N 1.064 109.903 108.800 0.065 0.000 2.462 333 G HA2 -0.193 4.170 3.960 0.672 0.000 0.220 333 G HA3 -0.193 4.170 3.960 0.672 0.000 0.220 333 G C 1.339 176.314 174.900 0.126 0.000 1.121 333 G CA 1.310 46.462 45.100 0.087 0.000 0.758 333 G HN 0.586 nan 8.290 nan 0.000 0.559 334 S N -0.115 115.653 115.700 0.114 0.000 2.582 334 S HA 0.403 5.276 4.470 0.672 0.000 0.234 334 S C 0.383 175.067 174.600 0.139 0.000 0.961 334 S CA -0.640 57.645 58.200 0.141 0.000 0.953 334 S CB 0.036 63.302 63.200 0.109 0.000 0.800 334 S HN 0.018 nan 8.310 nan 0.000 0.471 335 I N 2.398 123.045 120.570 0.127 0.000 2.301 335 I HA 0.297 4.870 4.170 0.672 0.000 0.292 335 I C 1.336 177.543 176.117 0.150 0.000 1.046 335 I CA -0.400 60.969 61.300 0.116 0.000 1.282 335 I CB 0.641 38.693 38.000 0.086 0.000 1.409 335 I HN 0.281 nan 8.210 nan 0.000 0.484 336 M N 7.236 126.938 119.600 0.170 0.000 2.192 336 M HA -0.175 4.708 4.480 0.672 0.000 0.256 336 M C 0.203 176.596 176.300 0.155 0.000 1.076 336 M CA 2.139 57.568 55.300 0.215 0.000 1.075 336 M CB -0.105 32.590 32.600 0.158 0.000 1.368 336 M HN 0.539 nan 8.290 nan 0.000 0.406 337 L N -3.032 118.254 121.223 0.105 0.000 2.549 337 L HA 0.571 5.314 4.340 0.672 0.000 0.260 337 L C -2.402 174.519 176.870 0.085 0.000 1.109 337 L CA -1.674 53.234 54.840 0.113 0.000 0.900 337 L CB -0.885 41.197 42.059 0.039 0.000 1.119 337 L HN -0.179 nan 8.230 nan 0.000 0.471 351 K N 0.839 121.271 120.400 0.052 0.000 2.152 351 K HA -0.142 4.581 4.320 0.672 0.000 0.206 351 K C 1.191 177.841 176.600 0.084 0.000 1.048 351 K CA 1.519 57.847 56.287 0.069 0.000 0.933 351 K CB 0.048 32.576 32.500 0.046 0.000 0.721 351 K HN 0.522 nan 8.250 nan 0.000 0.447 352 D N 0.877 121.316 120.400 0.064 0.000 2.149 352 D HA -0.129 4.914 4.640 0.672 0.000 0.201 352 D C 1.903 178.252 176.300 0.082 0.000 0.972 352 D CA 1.153 55.194 54.000 0.069 0.000 0.835 352 D CB 0.026 40.853 40.800 0.045 0.000 0.966 352 D HN 0.352 nan 8.370 nan 0.000 0.476 353 Q N -0.053 119.788 119.800 0.068 0.000 2.187 353 Q HA -0.045 4.698 4.340 0.672 0.000 0.199 353 Q C 2.116 178.160 176.000 0.074 0.000 0.957 353 Q CA 0.318 56.157 55.803 0.060 0.000 0.857 353 Q CB 0.099 28.862 28.738 0.043 0.000 0.929 353 Q HN 0.128 nan 8.270 nan 0.000 0.453 354 L N -0.038 121.244 121.223 0.099 0.000 2.023 354 L HA -0.100 4.644 4.340 0.672 0.000 0.205 354 L C 2.009 178.959 176.870 0.133 0.000 1.073 354 L CA 1.585 56.501 54.840 0.126 0.000 0.745 354 L CB -0.657 41.497 42.059 0.159 0.000 0.900 354 L HN 0.120 nan 8.230 nan 0.000 0.435 355 F N 1.780 121.743 119.950 0.021 0.000 2.126 355 F HA -0.112 4.818 4.527 0.672 0.000 0.299 355 F C -0.562 175.241 175.800 0.005 0.000 1.096 355 F CA 1.783 59.773 58.000 -0.017 0.000 1.255 355 F CB -1.591 37.389 39.000 -0.034 0.000 0.997 355 F HN 0.199 nan 8.300 nan 0.000 0.479 356 P HA -0.203 nan 4.420 nan 0.000 0.215 356 P C 2.145 179.370 177.300 -0.125 0.000 1.153 356 P CA 1.772 64.815 63.100 -0.094 0.000 0.853 356 P CB -0.230 31.484 31.700 0.024 0.000 0.788 357 L N -0.541 120.652 121.223 -0.050 0.000 2.046 357 L HA -0.138 4.605 4.340 0.672 0.000 0.208 357 L C 2.863 179.738 176.870 0.008 0.000 1.077 357 L CA 1.631 56.470 54.840 -0.001 0.000 0.747 357 L CB -1.195 40.884 42.059 0.033 0.000 0.896 357 L HN -0.049 nan 8.230 nan 0.000 0.432 358 A N 0.046 122.827 122.820 -0.065 0.000 1.902 358 A HA -0.254 4.469 4.320 0.672 0.000 0.217 358 A C 2.396 179.875 177.584 -0.176 0.000 1.181 358 A CA 1.958 53.956 52.037 -0.064 0.000 0.623 358 A CB -0.452 18.352 19.000 -0.328 0.000 0.818 358 A HN 0.327 nan 8.150 nan 0.000 0.443 359 K N -0.153 119.944 120.400 -0.506 0.000 2.032 359 K HA -0.236 4.487 4.320 0.672 0.000 0.209 359 K C 2.107 178.639 176.600 -0.112 0.000 1.048 359 K CA 1.794 57.821 56.287 -0.433 0.000 0.927 359 K CB -0.238 31.902 32.500 -0.600 0.000 0.712 359 K HN 0.623 nan 8.250 nan 0.000 0.441 360 E N -0.338 119.827 120.200 -0.057 0.000 2.097 360 E HA -0.245 4.508 4.350 0.672 0.000 0.196 360 E C 1.901 178.562 176.600 0.102 0.000 1.000 360 E CA 1.470 57.891 56.400 0.035 0.000 0.804 360 E CB -0.251 29.473 29.700 0.041 0.000 0.740 360 E HN 0.377 nan 8.360 nan 0.000 0.454 361 F N 1.339 121.292 119.950 0.005 0.000 2.060 361 F HA -0.129 4.802 4.527 0.673 0.000 0.295 361 F C 2.001 177.846 175.800 0.075 0.000 1.120 361 F CA 1.474 59.506 58.000 0.054 0.000 1.205 361 F CB -0.559 38.484 39.000 0.071 0.000 0.986 361 F HN -0.007 nan 8.300 nan 0.000 0.470 362 L N 0.157 121.274 121.223 -0.177 0.000 2.081 362 L HA -0.266 4.477 4.340 0.672 0.000 0.212 362 L C 2.211 179.034 176.870 -0.078 0.000 1.080 362 L CA 1.538 56.277 54.840 -0.169 0.000 0.754 362 L CB -0.953 41.152 42.059 0.076 0.000 0.893 362 L HN 0.162 nan 8.230 nan 0.000 0.433 363 D N -0.110 120.288 120.400 -0.003 0.000 2.097 363 D HA -0.218 4.826 4.640 0.672 0.000 0.195 363 D C 2.299 178.631 176.300 0.054 0.000 0.989 363 D CA 1.611 55.672 54.000 0.101 0.000 0.827 363 D CB -0.230 40.730 40.800 0.266 0.000 0.966 363 D HN 0.555 nan 8.370 nan 0.000 0.456 364 Q N -0.506 119.267 119.800 -0.044 0.000 2.167 364 Q HA -0.210 4.533 4.340 0.672 0.000 0.202 364 Q C 2.198 178.029 176.000 -0.283 0.000 0.970 364 Q CA 1.018 56.768 55.803 -0.088 0.000 0.855 364 Q CB -0.662 28.068 28.738 -0.013 0.000 0.911 364 Q HN 0.379 nan 8.270 nan 0.000 0.438 365 Y N 0.755 120.634 120.300 -0.701 0.000 2.133 365 Y HA -0.239 4.715 4.550 0.673 0.000 0.287 365 Y C 1.623 177.043 175.900 -0.800 0.000 1.134 365 Y CA 1.536 58.938 58.100 -1.163 0.000 1.133 365 Y CB -0.563 37.076 38.460 -1.367 0.000 0.987 365 Y HN 0.064 nan 8.280 nan 0.000 0.502 366 Y N -0.579 119.312 120.300 -0.681 0.000 2.274 366 Y HA -0.210 4.744 4.550 0.672 0.000 0.290 366 Y C 3.076 178.740 175.900 -0.393 0.000 1.145 366 Y CA 1.758 59.464 58.100 -0.656 0.000 1.203 366 Y CB -0.650 37.316 38.460 -0.823 0.000 0.984 366 Y HN 0.240 nan 8.280 nan 0.000 0.533 367 S N -0.547 115.096 115.700 -0.096 0.000 2.368 367 S HA -0.190 4.683 4.470 0.672 0.000 0.224 367 S C 2.315 176.828 174.600 -0.145 0.000 1.029 367 S CA 1.447 59.637 58.200 -0.018 0.000 0.988 367 S CB -0.607 62.555 63.200 -0.064 0.000 0.838 367 S HN 0.586 nan 8.310 nan 0.000 0.462 368 S N 1.901 117.449 115.700 -0.252 0.000 2.423 368 S HA -0.029 4.845 4.470 0.672 0.000 0.231 368 S C 1.617 176.085 174.600 -0.219 0.000 1.014 368 S CA 1.001 59.095 58.200 -0.177 0.000 0.965 368 S CB -0.955 62.190 63.200 -0.092 0.000 0.785 368 S HN 0.811 nan 8.310 nan 0.000 0.495 369 I N -2.289 118.051 120.570 -0.384 0.000 3.855 369 I HA 0.427 5.000 4.170 0.672 0.000 0.327 369 I C 0.023 176.039 176.117 -0.168 0.000 1.359 369 I CA -0.610 60.500 61.300 -0.317 0.000 1.142 369 I CB -0.606 37.084 38.000 -0.518 0.000 1.041 369 I HN -0.001 nan 8.210 nan 0.000 0.403 370 K N 1.509 121.844 120.400 -0.108 0.000 3.071 370 K HA -0.139 4.584 4.320 0.672 0.000 0.265 370 K C 0.063 176.668 176.600 0.008 0.000 1.060 370 K CA 0.397 56.664 56.287 -0.033 0.000 0.767 370 K CB -0.996 31.487 32.500 -0.030 0.000 1.241 370 K HN 0.422 nan 8.250 nan 0.000 0.486 371 R N 0.109 120.627 120.500 0.031 0.000 2.668 371 R HA 0.159 4.902 4.340 0.672 0.000 0.435 371 R C -0.502 175.887 176.300 0.148 0.000 1.059 371 R CA -0.415 55.742 56.100 0.094 0.000 1.073 371 R CB -0.009 30.370 30.300 0.131 0.000 1.401 371 R HN 0.144 nan 8.270 nan 0.000 0.590 372 F N 1.116 121.079 119.950 0.021 0.000 2.543 372 F HA 0.281 5.211 4.527 0.672 0.000 0.375 372 F C 1.455 177.354 175.800 0.164 0.000 1.075 372 F CA 1.629 59.681 58.000 0.086 0.000 1.225 372 F CB 0.772 39.784 39.000 0.019 0.000 1.099 372 F HN 0.570 nan 8.300 nan 0.000 0.561 373 G N 3.176 111.834 108.800 -0.237 0.000 2.162 373 G HA2 -0.292 4.072 3.960 0.672 0.000 0.260 373 G HA3 -0.292 4.072 3.960 0.672 0.000 0.260 373 G C 0.298 175.098 174.900 -0.166 0.000 0.976 373 G CA 0.365 45.284 45.100 -0.302 0.000 0.655 373 G HN 1.141 nan 8.290 nan 0.000 0.533 374 S N -0.730 114.921 115.700 -0.081 0.000 2.624 374 S HA 0.524 5.397 4.470 0.672 0.000 0.263 374 S C 1.409 175.931 174.600 -0.130 0.000 1.287 374 S CA 0.533 58.693 58.200 -0.066 0.000 0.990 374 S CB 1.750 64.948 63.200 -0.003 0.000 0.950 374 S HN 0.447 nan 8.310 nan 0.000 0.561 375 K N 0.464 120.809 120.400 -0.091 0.000 2.057 375 K HA -0.093 4.630 4.320 0.672 0.000 0.207 375 K C 2.297 178.829 176.600 -0.114 0.000 1.049 375 K CA 1.232 57.458 56.287 -0.101 0.000 0.931 375 K CB -0.930 31.534 32.500 -0.060 0.000 0.714 375 K HN 0.752 nan 8.250 nan 0.000 0.440 376 A N 0.876 123.653 122.820 -0.072 0.000 1.883 376 A HA -0.268 4.456 4.320 0.672 0.000 0.217 376 A C 2.055 179.485 177.584 -0.257 0.000 1.186 376 A CA 1.991 54.001 52.037 -0.046 0.000 0.624 376 A CB -1.128 17.927 19.000 0.093 0.000 0.822 376 A HN 0.668 nan 8.150 nan 0.000 0.444 377 H N -1.384 117.280 119.070 -0.677 0.000 2.290 377 H HA -0.169 4.790 4.556 0.672 0.000 0.298 377 H C 2.129 177.043 175.328 -0.689 0.000 1.087 377 H CA 1.697 56.953 56.048 -1.321 0.000 1.291 377 H CB -0.100 29.091 29.762 -0.952 0.000 1.369 377 H HN 0.335 nan 8.280 nan 0.000 0.492 378 M N 0.957 120.285 119.600 -0.454 0.000 2.080 378 M HA -0.171 4.712 4.480 0.672 0.000 0.260 378 M C 1.848 178.023 176.300 -0.207 0.000 1.068 378 M CA 1.196 56.272 55.300 -0.374 0.000 1.109 378 M CB -0.873 31.549 32.600 -0.297 0.000 1.342 378 M HN 0.384 nan 8.290 nan 0.000 0.405 379 D N -0.148 120.159 120.400 -0.155 0.000 2.092 379 D HA -0.193 4.851 4.640 0.672 0.000 0.193 379 D C 2.068 178.341 176.300 -0.046 0.000 0.994 379 D CA 1.401 55.352 54.000 -0.081 0.000 0.828 379 D CB -0.357 40.415 40.800 -0.047 0.000 0.963 379 D HN 0.151 nan 8.370 nan 0.000 0.450 380 R N 0.816 121.292 120.500 -0.040 0.000 2.091 380 R HA -0.124 4.620 4.340 0.672 0.000 0.238 380 R C 2.198 178.525 176.300 0.044 0.000 1.136 380 R CA 0.863 56.990 56.100 0.046 0.000 0.959 380 R CB -1.088 29.307 30.300 0.158 0.000 0.856 380 R HN 0.160 nan 8.270 nan 0.000 0.437 381 L N 0.734 121.958 121.223 0.003 0.000 2.042 381 L HA -0.114 4.629 4.340 0.672 0.000 0.210 381 L C 2.107 179.047 176.870 0.116 0.000 1.076 381 L CA 2.237 57.119 54.840 0.070 0.000 0.749 381 L CB -0.783 41.272 42.059 -0.006 0.000 0.893 381 L HN 0.310 nan 8.230 nan 0.000 0.432 382 E N -0.361 119.844 120.200 0.009 0.000 2.072 382 E HA -0.235 4.518 4.350 0.672 0.000 0.190 382 E C 2.135 178.720 176.600 -0.026 0.000 0.982 382 E CA 1.441 57.821 56.400 -0.035 0.000 0.803 382 E CB -0.201 29.461 29.700 -0.064 0.000 0.755 382 E HN 0.595 nan 8.360 nan 0.000 0.453 383 E N -0.309 119.892 120.200 0.001 0.000 2.038 383 E HA -0.181 4.572 4.350 0.672 0.000 0.195 383 E C 1.983 178.598 176.600 0.024 0.000 1.000 383 E CA 1.798 58.206 56.400 0.015 0.000 0.803 383 E CB -0.014 29.708 29.700 0.036 0.000 0.750 383 E HN 0.199 nan 8.360 nan 0.000 0.448 384 V N 2.043 121.978 119.914 0.035 0.000 2.343 384 V HA -0.267 4.257 4.120 0.672 0.000 0.247 384 V C 2.471 178.573 176.094 0.013 0.000 1.051 384 V CA 1.909 64.198 62.300 -0.019 0.000 1.036 384 V CB -0.886 30.836 31.823 -0.169 0.000 0.654 384 V HN 0.383 nan 8.190 nan 0.000 0.451 385 N N 0.635 119.369 118.700 0.058 0.000 2.036 385 N HA -0.205 4.938 4.740 0.672 0.000 0.195 385 N C 1.846 177.250 175.510 -0.176 0.000 1.037 385 N CA 1.582 54.495 53.050 -0.227 0.000 0.855 385 N CB -0.226 37.928 38.487 -0.555 0.000 1.033 385 N HN 0.250 nan 8.380 nan 0.000 0.423 386 K N 1.090 121.422 120.400 -0.113 0.000 2.147 386 K HA -0.098 4.625 4.320 0.672 0.000 0.205 386 K C 1.896 178.481 176.600 -0.026 0.000 1.049 386 K CA 0.660 56.902 56.287 -0.075 0.000 0.936 386 K CB -0.307 32.161 32.500 -0.053 0.000 0.722 386 K HN 0.490 nan 8.250 nan 0.000 0.446 387 E N 0.415 120.621 120.200 0.009 0.000 2.106 387 E HA -0.085 4.668 4.350 0.672 0.000 0.192 387 E C 2.012 178.655 176.600 0.071 0.000 0.984 387 E CA 0.590 57.023 56.400 0.055 0.000 0.806 387 E CB 0.069 29.832 29.700 0.105 0.000 0.750 387 E HN 0.210 nan 8.360 nan 0.000 0.458 388 I N 0.702 121.314 120.570 0.070 0.000 2.252 388 I HA -0.208 4.365 4.170 0.672 0.000 0.245 388 I C 2.474 178.615 176.117 0.041 0.000 1.102 388 I CA 1.009 62.365 61.300 0.094 0.000 1.385 388 I CB -0.179 37.894 38.000 0.121 0.000 1.064 388 I HN 0.096 nan 8.210 nan 0.000 0.414 389 E N 0.631 120.826 120.200 -0.009 0.000 2.153 389 E HA -0.216 4.537 4.350 0.672 0.000 0.194 389 E C 2.204 178.799 176.600 -0.008 0.000 0.988 389 E CA 1.654 58.039 56.400 -0.026 0.000 0.811 389 E CB -0.071 29.588 29.700 -0.069 0.000 0.746 389 E HN 0.274 nan 8.360 nan 0.000 0.466 390 S N -1.715 113.985 115.700 0.000 0.000 2.441 390 S HA -0.023 4.850 4.470 0.672 0.000 0.224 390 S C 1.740 176.351 174.600 0.018 0.000 1.043 390 S CA 1.277 59.481 58.200 0.006 0.000 0.948 390 S CB -0.204 62.999 63.200 0.005 0.000 0.810 390 S HN 0.475 nan 8.310 nan 0.000 0.504 391 T N -1.137 113.437 114.554 0.033 0.000 3.044 391 T HA 0.248 5.001 4.350 0.672 0.000 0.260 391 T C 0.865 175.591 174.700 0.043 0.000 1.019 391 T CA 1.035 63.157 62.100 0.037 0.000 0.921 391 T CB -0.169 68.727 68.868 0.047 0.000 1.053 391 T HN 0.985 nan 8.240 nan 0.000 0.533 392 S N -1.058 114.671 115.700 0.049 0.000 3.270 392 S HA -0.204 4.669 4.470 0.672 0.000 0.293 392 S C 0.295 174.943 174.600 0.080 0.000 1.278 392 S CA 1.429 59.662 58.200 0.055 0.000 1.038 392 S CB -2.772 60.448 63.200 0.034 0.000 1.218 392 S HN 1.237 nan 8.310 nan 0.000 0.659 393 T N -0.484 114.138 114.554 0.114 0.000 2.658 393 T HA 0.598 5.351 4.350 0.672 0.000 0.305 393 T C -1.810 173.044 174.700 0.257 0.000 1.551 393 T CA -0.135 62.058 62.100 0.154 0.000 0.985 393 T CB 1.054 69.941 68.868 0.032 0.000 1.731 393 T HN 1.504 nan 8.240 nan 0.000 0.486 394 Y N -0.433 119.880 120.300 0.023 0.000 2.670 394 Y HA 0.820 5.775 4.550 0.674 0.000 0.334 394 Y C -1.501 174.420 175.900 0.035 0.000 1.185 394 Y CA -1.230 56.894 58.100 0.040 0.000 1.053 394 Y CB 1.086 39.589 38.460 0.072 0.000 1.298 394 Y HN 0.395 nan 8.280 nan 0.000 0.459 395 Q N 2.496 122.342 119.800 0.077 0.000 2.316 395 Q HA 0.478 5.221 4.340 0.672 0.000 0.264 395 Q C -0.913 175.131 176.000 0.073 0.000 0.987 395 Q CA -0.768 55.027 55.803 -0.015 0.000 0.852 395 Q CB 2.841 31.600 28.738 0.035 0.000 1.287 395 Q HN 0.794 nan 8.270 nan 0.000 0.448 396 L N 2.029 123.255 121.223 0.005 0.000 2.417 396 L HA 0.243 4.986 4.340 0.672 0.000 0.268 396 L C 0.790 177.689 176.870 0.049 0.000 1.158 396 L CA -0.464 54.421 54.840 0.075 0.000 0.819 396 L CB 0.331 42.404 42.059 0.025 0.000 1.112 396 L HN 0.207 nan 8.230 nan 0.000 0.458 397 K N 1.345 121.770 120.400 0.042 0.000 2.168 397 K HA 0.065 4.789 4.320 0.672 0.000 0.258 397 K C 0.430 177.014 176.600 -0.025 0.000 1.010 397 K CA -0.425 55.867 56.287 0.009 0.000 0.929 397 K CB 0.711 33.208 32.500 -0.005 0.000 0.998 397 K HN 0.442 nan 8.250 nan 0.000 0.479 398 D N 0.754 121.143 120.400 -0.019 0.000 2.158 398 D HA -0.163 4.880 4.640 0.672 0.000 0.197 398 D C 1.667 177.950 176.300 -0.028 0.000 0.995 398 D CA 2.074 56.056 54.000 -0.029 0.000 0.846 398 D CB -0.230 40.560 40.800 -0.017 0.000 0.941 398 D HN 0.735 nan 8.370 nan 0.000 0.456 399 T N -1.109 113.431 114.554 -0.024 0.000 2.821 399 T HA -0.117 4.636 4.350 0.672 0.000 0.267 399 T C 1.738 176.402 174.700 -0.060 0.000 1.046 399 T CA 1.040 63.142 62.100 0.003 0.000 1.139 399 T CB -0.354 68.546 68.868 0.054 0.000 0.871 399 T HN 0.255 nan 8.240 nan 0.000 0.454 400 E N 0.859 120.916 120.200 -0.239 0.000 2.152 400 E HA 0.056 4.810 4.350 0.672 0.000 0.192 400 E C 2.078 178.740 176.600 0.102 0.000 0.983 400 E CA 0.612 56.864 56.400 -0.246 0.000 0.818 400 E CB -0.262 29.323 29.700 -0.192 0.000 0.758 400 E HN 0.311 nan 8.360 nan 0.000 0.467 401 L N 1.167 122.386 121.223 -0.008 0.000 2.027 401 L HA -0.130 4.613 4.340 0.672 0.000 0.206 401 L C 2.084 178.928 176.870 -0.044 0.000 1.074 401 L CA 1.481 56.267 54.840 -0.089 0.000 0.745 401 L CB -0.159 41.807 42.059 -0.155 0.000 0.898 401 L HN 0.083 nan 8.230 nan 0.000 0.433 402 I N -1.596 118.980 120.570 0.010 0.000 2.179 402 I HA -0.354 4.219 4.170 0.672 0.000 0.242 402 I C 2.415 178.629 176.117 0.161 0.000 1.088 402 I CA 1.827 63.151 61.300 0.041 0.000 1.357 402 I CB -0.543 37.481 38.000 0.040 0.000 1.051 402 I HN 0.353 nan 8.210 nan 0.000 0.409 403 Y N 1.733 122.122 120.300 0.149 0.000 2.165 403 Y HA -0.199 4.754 4.550 0.672 0.000 0.286 403 Y C 2.368 178.486 175.900 0.364 0.000 1.155 403 Y CA 1.678 59.967 58.100 0.316 0.000 1.164 403 Y CB -0.658 38.008 38.460 0.342 0.000 0.978 403 Y HN 0.082 nan 8.280 nan 0.000 0.513 404 G N -0.173 108.832 108.800 0.342 0.000 2.404 404 G HA2 -0.248 4.116 3.960 0.672 0.000 0.215 404 G HA3 -0.248 4.116 3.960 0.672 0.000 0.215 404 G C 1.805 176.664 174.900 -0.068 0.000 1.174 404 G CA 0.933 46.096 45.100 0.105 0.000 0.780 404 G HN 0.599 nan 8.290 nan 0.000 0.537 405 A N 0.913 123.684 122.820 -0.081 0.000 1.877 405 A HA -0.001 4.722 4.320 0.672 0.000 0.216 405 A C 2.303 179.912 177.584 0.040 0.000 1.186 405 A CA 1.943 53.921 52.037 -0.098 0.000 0.620 405 A CB -0.364 18.591 19.000 -0.074 0.000 0.822 405 A HN 0.367 nan 8.150 nan 0.000 0.443 406 K N -1.112 119.357 120.400 0.116 0.000 2.097 406 K HA -0.145 4.578 4.320 0.672 0.000 0.206 406 K C 1.911 178.598 176.600 0.146 0.000 1.049 406 K CA 1.423 57.853 56.287 0.238 0.000 0.933 406 K CB -0.318 32.312 32.500 0.216 0.000 0.717 406 K HN 0.633 nan 8.250 nan 0.000 0.442 407 H N -0.232 118.802 119.070 -0.059 0.000 2.470 407 H HA 0.069 5.028 4.556 0.672 0.000 0.289 407 H C 2.083 177.295 175.328 -0.194 0.000 1.033 407 H CA 0.942 56.846 56.048 -0.241 0.000 1.331 407 H CB 0.229 29.732 29.762 -0.431 0.000 1.414 407 H HN 0.231 nan 8.280 nan 0.000 0.545 408 A N 1.339 124.071 122.820 -0.147 0.000 1.877 408 A HA -0.203 4.520 4.320 0.672 0.000 0.216 408 A C 2.222 179.778 177.584 -0.047 0.000 1.186 408 A CA 1.384 53.198 52.037 -0.371 0.000 0.620 408 A CB -0.944 17.401 19.000 -1.092 0.000 0.822 408 A HN 0.509 nan 8.150 nan 0.000 0.443 409 W N 0.895 122.180 121.300 -0.026 0.000 2.355 409 W HA -0.143 4.922 4.660 0.676 0.000 0.309 409 W C 2.373 178.863 176.519 -0.049 0.000 1.206 409 W CA 1.625 59.020 57.345 0.083 0.000 1.284 409 W CB -0.791 28.713 29.460 0.074 0.000 1.145 409 W HN 0.368 nan 8.180 nan 0.000 0.502 410 R N 0.208 120.670 120.500 -0.063 0.000 2.117 410 R HA -0.197 4.546 4.340 0.672 0.000 0.243 410 R C 1.568 177.709 176.300 -0.264 0.000 1.143 410 R CA 1.861 57.680 56.100 -0.468 0.000 0.968 410 R CB -0.509 29.144 30.300 -1.079 0.000 0.863 410 R HN 0.134 nan 8.270 nan 0.000 0.444 411 N N 0.074 118.683 118.700 -0.151 0.000 2.398 411 N HA 0.022 5.165 4.740 0.672 0.000 0.188 411 N C -0.370 175.104 175.510 -0.060 0.000 1.122 411 N CA 0.542 53.525 53.050 -0.112 0.000 0.866 411 N CB 0.572 38.999 38.487 -0.100 0.000 0.970 411 N HN 0.134 nan 8.380 nan 0.000 0.462 412 A N 1.301 124.139 122.820 0.030 0.000 2.639 412 A HA 0.140 4.864 4.320 0.672 0.000 0.295 412 A C 1.451 179.031 177.584 -0.006 0.000 1.443 412 A CA -0.167 51.894 52.037 0.040 0.000 1.117 412 A CB -0.291 18.797 19.000 0.147 0.000 1.098 412 A HN 0.279 nan 8.150 nan 0.000 0.552 413 S N 2.563 118.216 115.700 -0.077 0.000 2.465 413 S HA -0.171 4.702 4.470 0.672 0.000 0.241 413 S C 1.388 175.946 174.600 -0.070 0.000 1.000 413 S CA 1.252 59.405 58.200 -0.079 0.000 0.964 413 S CB -0.206 62.914 63.200 -0.134 0.000 0.763 413 S HN 0.752 nan 8.310 nan 0.000 0.512 414 R N -0.465 119.967 120.500 -0.113 0.000 2.359 414 R HA 0.297 5.040 4.340 0.672 0.000 0.231 414 R C -0.103 176.222 176.300 0.041 0.000 0.913 414 R CA -0.100 55.953 56.100 -0.078 0.000 1.075 414 R CB 0.055 30.105 30.300 -0.417 0.000 1.087 414 R HN 0.419 nan 8.270 nan 0.000 0.515 415 C N 0.419 119.725 119.300 0.010 0.000 2.273 415 C HA 0.251 5.114 4.460 0.672 0.000 0.328 415 C C 1.810 176.758 174.990 -0.070 0.000 1.275 415 C CA -0.667 58.380 59.018 0.048 0.000 1.704 415 C CB 0.785 28.627 27.740 0.169 0.000 2.326 415 C HN 0.278 nan 8.230 nan 0.000 0.517 416 V N 5.722 125.557 119.914 -0.131 0.000 3.306 416 V HA 0.222 4.745 4.120 0.672 0.000 0.264 416 V C 1.698 177.809 176.094 0.030 0.000 1.149 416 V CA 2.009 64.131 62.300 -0.297 0.000 1.143 416 V CB -0.042 31.636 31.823 -0.241 0.000 0.767 416 V HN 1.069 nan 8.190 nan 0.000 0.476 417 G N -0.624 108.228 108.800 0.087 0.000 3.609 417 G HA2 0.103 4.466 3.960 0.672 0.000 0.280 417 G HA3 0.103 4.466 3.960 0.672 0.000 0.280 417 G C 1.080 175.998 174.900 0.030 0.000 1.155 417 G CA -0.405 44.755 45.100 0.100 0.000 0.876 417 G HN 0.409 nan 8.290 nan 0.000 0.535 418 R N -0.093 120.364 120.500 -0.071 0.000 2.357 418 R HA 0.151 4.894 4.340 0.672 0.000 0.202 418 R C 1.908 177.675 176.300 -0.887 0.000 1.047 418 R CA 0.061 55.840 56.100 -0.534 0.000 1.034 418 R CB -0.084 29.996 30.300 -0.367 0.000 0.875 418 R HN 0.466 nan 8.270 nan 0.000 0.473 419 I N 0.757 120.952 120.570 -0.625 0.000 2.756 419 I HA -0.215 4.358 4.170 0.672 0.000 0.262 419 I C 1.166 177.130 176.117 -0.256 0.000 1.225 419 I CA 1.193 62.270 61.300 -0.373 0.000 1.472 419 I CB 0.194 38.165 38.000 -0.048 0.000 1.094 419 I HN 0.211 nan 8.210 nan 0.000 0.454 420 Q N 0.496 120.073 119.800 -0.372 0.000 2.360 420 Q HA -0.082 4.662 4.340 0.672 0.000 0.202 420 Q C 1.649 177.113 176.000 -0.893 0.000 0.915 420 Q CA 0.312 55.883 55.803 -0.388 0.000 0.943 420 Q CB -0.165 28.511 28.738 -0.103 0.000 1.064 420 Q HN 0.776 nan 8.270 nan 0.000 0.511 421 W N 1.538 121.995 121.300 -1.405 0.000 2.292 421 W HA -0.273 4.789 4.660 0.671 0.000 0.304 421 W C 1.357 177.484 176.519 -0.653 0.000 1.228 421 W CA 1.727 58.088 57.345 -1.641 0.000 1.241 421 W CB -1.323 27.442 29.460 -1.159 0.000 1.142 421 W HN 0.171 nan 8.180 nan 0.000 0.520 422 S N 0.833 115.540 115.700 -1.655 0.000 2.522 422 S HA -0.004 4.869 4.470 0.672 0.000 0.227 422 S C 0.770 175.046 174.600 -0.540 0.000 0.986 422 S CA 0.390 57.784 58.200 -1.343 0.000 0.929 422 S CB -0.449 61.869 63.200 -1.471 0.000 0.769 422 S HN 0.294 nan 8.310 nan 0.000 0.529 423 K N 1.475 121.669 120.400 -0.344 0.000 2.291 423 K HA 0.491 5.214 4.320 0.672 0.000 0.242 423 K C -1.285 175.385 176.600 0.116 0.000 1.098 423 K CA -0.313 55.922 56.287 -0.086 0.000 1.036 423 K CB 0.729 33.211 32.500 -0.030 0.000 1.655 423 K HN 0.221 nan 8.250 nan 0.000 0.432 424 L N 1.791 123.063 121.223 0.082 0.000 2.439 424 L HA 0.282 5.025 4.340 0.672 0.000 0.270 424 L C -1.174 175.667 176.870 -0.049 0.000 0.972 424 L CA -0.610 54.300 54.840 0.115 0.000 0.836 424 L CB 1.861 44.061 42.059 0.234 0.000 1.255 424 L HN 0.295 nan 8.230 nan 0.000 0.404 425 Q N 3.264 122.987 119.800 -0.130 0.000 2.295 425 Q HA 0.520 5.263 4.340 0.672 0.000 0.259 425 Q C -1.530 174.136 176.000 -0.555 0.000 0.976 425 Q CA -0.026 55.542 55.803 -0.392 0.000 0.923 425 Q CB 1.178 29.595 28.738 -0.535 0.000 1.185 425 Q HN 0.534 nan 8.270 nan 0.000 0.410 426 V N 6.027 125.622 119.914 -0.532 0.000 2.370 426 V HA 0.419 4.942 4.120 0.672 0.000 0.283 426 V C -0.773 175.007 176.094 -0.524 0.000 1.023 426 V CA -0.583 61.461 62.300 -0.426 0.000 0.857 426 V CB 0.601 32.287 31.823 -0.229 0.000 0.985 426 V HN 0.642 nan 8.190 nan 0.000 0.443 427 F N 2.697 122.520 119.950 -0.211 0.000 2.361 427 F HA 0.368 5.303 4.527 0.680 0.000 0.364 427 F C 0.491 176.127 175.800 -0.274 0.000 1.117 427 F CA -1.119 56.756 58.000 -0.209 0.000 1.071 427 F CB 1.057 39.949 39.000 -0.179 0.000 1.188 427 F HN 0.433 nan 8.300 nan 0.000 0.464 428 D N 3.360 123.727 120.400 -0.054 0.000 2.374 428 D HA 0.320 5.364 4.640 0.672 0.000 0.240 428 D C 0.228 176.368 176.300 -0.267 0.000 1.229 428 D CA 0.172 54.070 54.000 -0.170 0.000 0.895 428 D CB 1.088 41.828 40.800 -0.100 0.000 1.046 428 D HN 0.611 nan 8.370 nan 0.000 0.498 429 A N 4.626 127.112 122.820 -0.558 0.000 2.630 429 A HA 0.151 4.875 4.320 0.672 0.000 0.290 429 A C 1.582 178.892 177.584 -0.457 0.000 1.267 429 A CA -0.399 51.082 52.037 -0.927 0.000 0.950 429 A CB -0.000 17.925 19.000 -1.791 0.000 1.144 429 A HN 0.534 nan 8.150 nan 0.000 0.527 430 R N 0.632 120.978 120.500 -0.257 0.000 2.357 430 R HA -0.073 4.670 4.340 0.672 0.000 0.202 430 R C 0.608 176.862 176.300 -0.077 0.000 1.047 430 R CA 1.139 57.151 56.100 -0.146 0.000 1.034 430 R CB 0.072 30.329 30.300 -0.070 0.000 0.875 430 R HN 0.672 nan 8.270 nan 0.000 0.473 431 D N -0.874 119.511 120.400 -0.024 0.000 2.340 431 D HA -0.046 4.997 4.640 0.672 0.000 0.217 431 D C 0.214 176.595 176.300 0.136 0.000 1.081 431 D CA -0.303 53.736 54.000 0.065 0.000 0.842 431 D CB -0.471 40.389 40.800 0.102 0.000 0.934 431 D HN -0.020 nan 8.370 nan 0.000 0.511 432 C N 1.394 120.771 119.300 0.127 0.000 2.644 432 C HA 0.464 5.327 4.460 0.672 0.000 0.417 432 C C 1.861 177.019 174.990 0.280 0.000 1.304 432 C CA 0.757 59.934 59.018 0.265 0.000 2.035 432 C CB 0.143 28.085 27.740 0.337 0.000 2.673 432 C HN 0.560 nan 8.230 nan 0.000 0.602 433 T N 0.141 114.902 114.554 0.345 0.000 2.992 433 T HA 0.244 4.997 4.350 0.672 0.000 0.255 433 T C 0.362 175.240 174.700 0.297 0.000 0.938 433 T CA 0.631 62.950 62.100 0.366 0.000 0.895 433 T CB -0.142 68.862 68.868 0.227 0.000 1.221 433 T HN 0.860 nan 8.240 nan 0.000 0.512 434 T N -1.397 113.313 114.554 0.261 0.000 2.916 434 T HA 0.811 5.564 4.350 0.672 0.000 0.292 434 T C 1.476 176.275 174.700 0.164 0.000 1.064 434 T CA -0.194 62.016 62.100 0.183 0.000 1.011 434 T CB 1.602 70.589 68.868 0.199 0.000 1.152 434 T HN 0.135 nan 8.240 nan 0.000 0.510 435 A N 0.359 123.249 122.820 0.116 0.000 1.940 435 A HA -0.078 4.645 4.320 0.672 0.000 0.219 435 A C 1.977 179.548 177.584 -0.022 0.000 1.176 435 A CA 1.931 54.000 52.037 0.053 0.000 0.631 435 A CB -1.455 17.608 19.000 0.106 0.000 0.814 435 A HN 1.008 nan 8.150 nan 0.000 0.446 436 H N -0.767 118.381 119.070 0.129 0.000 2.387 436 H HA 0.010 5.321 4.556 1.259 0.000 0.299 436 H C 2.369 177.709 175.328 0.020 0.000 1.090 436 H CA 1.432 57.509 56.048 0.050 0.000 1.332 436 H CB -0.377 29.494 29.762 0.181 0.000 1.386 436 H HN 0.482 nan 8.280 nan 0.000 0.516 437 G N 0.054 108.976 108.800 0.203 0.000 2.422 437 G HA2 -0.268 4.095 3.960 0.672 0.000 0.218 437 G HA3 -0.268 4.095 3.960 0.672 0.000 0.218 437 G C 1.615 176.667 174.900 0.253 0.000 1.146 437 G CA 0.999 46.225 45.100 0.210 0.000 0.769 437 G HN 0.297 nan 8.290 nan 0.000 0.547 438 M N -0.586 119.095 119.600 0.135 0.000 2.117 438 M HA 0.064 4.948 4.480 0.672 0.000 0.262 438 M C 2.299 178.605 176.300 0.010 0.000 1.065 438 M CA 1.217 56.526 55.300 0.015 0.000 1.114 438 M CB -0.393 32.010 32.600 -0.330 0.000 1.361 438 M HN 0.307 nan 8.290 nan 0.000 0.408 439 F N 1.407 121.133 119.950 -0.375 0.000 2.095 439 F HA -0.314 4.715 4.527 0.837 0.000 0.298 439 F C 2.145 177.824 175.800 -0.201 0.000 1.104 439 F CA 2.051 59.757 58.000 -0.489 0.000 1.232 439 F CB -0.294 38.019 39.000 -1.145 0.000 0.987 439 F HN 0.173 nan 8.300 nan 0.000 0.475 440 N N -0.372 118.136 118.700 -0.319 0.000 2.069 440 N HA -0.269 4.875 4.740 0.672 0.000 0.191 440 N C 1.817 177.145 175.510 -0.303 0.000 1.031 440 N CA 2.095 54.923 53.050 -0.370 0.000 0.852 440 N CB -0.801 37.565 38.487 -0.202 0.000 1.018 440 N HN 0.520 nan 8.380 nan 0.000 0.423 441 Y N 0.366 120.597 120.300 -0.115 0.000 2.181 441 Y HA -0.068 4.881 4.550 0.665 0.000 0.288 441 Y C 2.181 178.016 175.900 -0.108 0.000 1.146 441 Y CA 1.112 59.167 58.100 -0.075 0.000 1.164 441 Y CB -0.056 38.488 38.460 0.141 0.000 0.982 441 Y HN 0.123 nan 8.280 nan 0.000 0.515 442 I N -1.567 119.056 120.570 0.089 0.000 2.252 442 I HA -0.349 4.224 4.170 0.672 0.000 0.245 442 I C 2.298 178.335 176.117 -0.133 0.000 1.102 442 I CA 0.866 62.160 61.300 -0.010 0.000 1.385 442 I CB -0.555 37.430 38.000 -0.025 0.000 1.064 442 I HN 0.315 nan 8.210 nan 0.000 0.414 443 C N 0.925 120.024 119.300 -0.335 0.000 2.413 443 C HA -0.147 4.717 4.460 0.672 0.000 0.276 443 C C 2.630 177.518 174.990 -0.171 0.000 1.248 443 C CA 0.913 59.741 59.018 -0.317 0.000 1.742 443 C CB -1.440 25.983 27.740 -0.529 0.000 2.017 443 C HN 0.554 nan 8.230 nan 0.000 0.481 444 N N -0.059 118.519 118.700 -0.203 0.000 2.120 444 N HA -0.146 4.998 4.740 0.672 0.000 0.188 444 N C 1.427 176.849 175.510 -0.146 0.000 1.024 444 N CA 1.542 54.471 53.050 -0.203 0.000 0.852 444 N CB -0.841 37.449 38.487 -0.329 0.000 1.003 444 N HN 0.768 nan 8.380 nan 0.000 0.424 445 H N 0.349 119.274 119.070 -0.241 0.000 2.293 445 H HA -0.018 4.942 4.556 0.673 0.000 0.300 445 H C 1.866 177.239 175.328 0.075 0.000 1.082 445 H CA 1.703 57.708 56.048 -0.073 0.000 1.308 445 H CB 0.005 29.761 29.762 -0.009 0.000 1.375 445 H HN -0.101 nan 8.280 nan 0.000 0.495 446 V N 1.046 121.118 119.914 0.264 0.000 2.282 446 V HA -0.303 4.221 4.120 0.672 0.000 0.249 446 V C 2.503 178.680 176.094 0.138 0.000 1.057 446 V CA 2.369 64.777 62.300 0.179 0.000 1.032 446 V CB -0.567 31.282 31.823 0.044 0.000 0.645 446 V HN 0.436 nan 8.190 nan 0.000 0.447 447 K N -1.160 119.291 120.400 0.086 0.000 2.057 447 K HA -0.220 4.504 4.320 0.672 0.000 0.206 447 K C 2.255 178.908 176.600 0.090 0.000 1.050 447 K CA 1.787 58.111 56.287 0.062 0.000 0.935 447 K CB -0.311 32.204 32.500 0.025 0.000 0.715 447 K HN 0.545 nan 8.250 nan 0.000 0.439 448 Y N 0.688 121.012 120.300 0.039 0.000 2.145 448 Y HA -0.188 4.764 4.550 0.670 0.000 0.286 448 Y C 1.944 177.902 175.900 0.096 0.000 1.145 448 Y CA 1.721 59.873 58.100 0.087 0.000 1.148 448 Y CB -0.367 38.206 38.460 0.189 0.000 0.981 448 Y HN 0.135 nan 8.280 nan 0.000 0.507 449 A N -0.719 122.203 122.820 0.169 0.000 1.898 449 A HA -0.135 4.589 4.320 0.672 0.000 0.216 449 A C 2.201 179.812 177.584 0.045 0.000 1.181 449 A CA 2.109 54.210 52.037 0.106 0.000 0.620 449 A CB -1.292 17.849 19.000 0.234 0.000 0.819 449 A HN 0.506 nan 8.150 nan 0.000 0.442 450 T N -0.310 114.283 114.554 0.065 0.000 2.708 450 T HA -0.149 4.604 4.350 0.672 0.000 0.266 450 T C 1.039 175.734 174.700 -0.008 0.000 1.037 450 T CA 1.162 63.294 62.100 0.052 0.000 1.146 450 T CB -0.564 68.337 68.868 0.056 0.000 0.865 450 T HN 0.730 nan 8.240 nan 0.000 0.435 451 N N 0.926 119.592 118.700 -0.056 0.000 2.716 451 N HA -0.256 4.888 4.740 0.672 0.000 0.250 451 N C -0.673 174.804 175.510 -0.056 0.000 1.033 451 N CA 0.414 53.408 53.050 -0.092 0.000 0.727 451 N CB -0.695 37.697 38.487 -0.159 0.000 0.950 451 N HN 0.487 nan 8.380 nan 0.000 0.541 452 K N -2.368 118.012 120.400 -0.032 0.000 3.088 452 K HA -0.268 4.456 4.320 0.672 0.000 0.273 452 K C 0.960 177.539 176.600 -0.035 0.000 1.111 452 K CA 0.906 57.175 56.287 -0.029 0.000 0.803 452 K CB -1.782 30.699 32.500 -0.032 0.000 1.226 452 K HN 0.848 nan 8.250 nan 0.000 0.485 453 G N 0.516 109.301 108.800 -0.026 0.000 2.259 453 G HA2 -0.320 4.043 3.960 0.672 0.000 0.217 453 G HA3 -0.320 4.043 3.960 0.672 0.000 0.217 453 G C -0.126 174.751 174.900 -0.038 0.000 1.001 453 G CA 0.119 45.202 45.100 -0.030 0.000 0.627 453 G HN 0.459 nan 8.290 nan 0.000 0.501 454 N N 1.489 120.155 118.700 -0.056 0.000 2.868 454 N HA 0.461 5.604 4.740 0.672 0.000 0.252 454 N C 0.622 176.091 175.510 -0.068 0.000 1.130 454 N CA -0.513 52.485 53.050 -0.086 0.000 1.026 454 N CB -0.123 38.312 38.487 -0.088 0.000 1.335 454 N HN 0.318 nan 8.380 nan 0.000 0.516 455 L N 2.455 123.662 121.223 -0.027 0.000 2.490 455 L HA 0.132 4.875 4.340 0.672 0.000 0.274 455 L C 0.573 177.546 176.870 0.172 0.000 1.201 455 L CA 0.432 55.331 54.840 0.099 0.000 0.869 455 L CB 0.285 42.504 42.059 0.266 0.000 1.123 455 L HN 0.388 nan 8.230 nan 0.000 0.484 456 R N 1.812 122.404 120.500 0.153 0.000 2.513 456 R HA 0.344 5.087 4.340 0.672 0.000 0.301 456 R C -0.641 175.796 176.300 0.229 0.000 0.968 456 R CA -0.606 55.604 56.100 0.183 0.000 0.872 456 R CB 2.070 32.334 30.300 -0.060 0.000 1.177 456 R HN 0.570 nan 8.270 nan 0.000 0.444 457 S N 1.469 117.313 115.700 0.240 0.000 2.562 457 S HA 0.476 5.349 4.470 0.672 0.000 0.281 457 S C -0.194 174.439 174.600 0.055 0.000 1.333 457 S CA -0.165 58.077 58.200 0.070 0.000 1.052 457 S CB 1.215 64.397 63.200 -0.031 0.000 0.884 457 S HN 0.716 nan 8.310 nan 0.000 0.506 458 A N 2.263 125.064 122.820 -0.031 0.000 2.610 458 A HA 0.833 5.556 4.320 0.672 0.000 0.291 458 A C -1.362 176.205 177.584 -0.027 0.000 1.086 458 A CA -0.672 51.283 52.037 -0.137 0.000 0.677 458 A CB 1.151 20.009 19.000 -0.238 0.000 1.278 458 A HN 0.804 nan 8.150 nan 0.000 0.414 459 I N 0.115 120.675 120.570 -0.016 0.000 2.752 459 I HA 0.630 5.203 4.170 0.672 0.000 0.295 459 I C -1.325 174.891 176.117 0.164 0.000 1.219 459 I CA -0.124 61.298 61.300 0.203 0.000 1.030 459 I CB 2.425 40.495 38.000 0.117 0.000 1.259 459 I HN 0.601 nan 8.210 nan 0.000 0.423 460 T N 7.811 122.487 114.554 0.203 0.000 2.791 460 T HA 0.558 5.311 4.350 0.672 0.000 0.288 460 T C -0.363 174.116 174.700 -0.370 0.000 0.999 460 T CA -0.230 61.833 62.100 -0.061 0.000 0.952 460 T CB 0.802 69.625 68.868 -0.076 0.000 0.938 460 T HN 0.293 nan 8.240 nan 0.000 0.444 461 I N 4.299 124.587 120.570 -0.470 0.000 2.307 461 I HA 0.396 4.970 4.170 0.672 0.000 0.289 461 I C -0.374 175.404 176.117 -0.565 0.000 1.021 461 I CA -0.638 60.395 61.300 -0.445 0.000 1.224 461 I CB 0.532 38.255 38.000 -0.460 0.000 1.376 461 I HN 0.449 nan 8.210 nan 0.000 0.470 462 F N 6.672 126.535 119.950 -0.145 0.000 2.362 462 F HA 0.436 5.373 4.527 0.683 0.000 0.311 462 F C -1.834 173.818 175.800 -0.246 0.000 1.161 462 F CA -2.361 55.466 58.000 -0.288 0.000 1.085 462 F CB -0.247 38.599 39.000 -0.256 0.000 1.311 462 F HN 0.235 nan 8.300 nan 0.000 0.524 463 P HA -0.044 nan 4.420 nan 0.000 0.264 463 P C -0.961 176.275 177.300 -0.106 0.000 1.179 463 P CA 0.034 62.943 63.100 -0.320 0.000 0.763 463 P CB 0.181 31.468 31.700 -0.689 0.000 0.806 464 Q N 3.013 122.723 119.800 -0.150 0.000 2.443 464 Q HA 0.203 4.947 4.340 0.672 0.000 0.232 464 Q C 0.158 176.034 176.000 -0.208 0.000 1.026 464 Q CA -0.698 54.822 55.803 -0.472 0.000 0.924 464 Q CB 0.805 28.995 28.738 -0.914 0.000 1.256 464 Q HN 0.320 nan 8.270 nan 0.000 0.519 465 R N 0.060 120.427 120.500 -0.221 0.000 2.643 465 R HA 0.043 4.786 4.340 0.672 0.000 0.270 465 R C 0.194 176.450 176.300 -0.072 0.000 1.061 465 R CA 1.016 57.072 56.100 -0.073 0.000 1.107 465 R CB 0.562 30.817 30.300 -0.074 0.000 0.999 465 R HN 0.986 nan 8.270 nan 0.000 0.460 466 T N -1.070 113.485 114.554 0.000 0.000 3.447 466 T HA 0.048 4.801 4.350 0.672 0.000 0.218 466 T C 0.482 175.191 174.700 0.015 0.000 0.972 466 T CA 0.243 62.336 62.100 -0.011 0.000 1.264 466 T CB -0.137 68.714 68.868 -0.028 0.000 1.284 466 T HN 0.736 nan 8.240 nan 0.000 0.361 467 D N 0.548 120.990 120.400 0.070 0.000 2.593 467 D HA 0.435 5.478 4.640 0.672 0.000 0.241 467 D C 1.450 177.813 176.300 0.103 0.000 1.257 467 D CA 0.141 54.193 54.000 0.087 0.000 0.828 467 D CB -0.148 40.719 40.800 0.113 0.000 1.049 467 D HN 0.784 nan 8.370 nan 0.000 0.490 468 G N 0.945 109.797 108.800 0.086 0.000 2.238 468 G HA2 -0.439 3.924 3.960 0.672 0.000 0.270 468 G HA3 -0.439 3.924 3.960 0.672 0.000 0.270 468 G C 1.100 176.033 174.900 0.054 0.000 0.977 468 G CA 0.799 45.934 45.100 0.058 0.000 0.639 468 G HN 0.466 nan 8.290 nan 0.000 0.544 469 K N -0.510 119.945 120.400 0.092 0.000 2.358 469 K HA 0.212 4.935 4.320 0.672 0.000 0.197 469 K C 0.442 176.867 176.600 -0.291 0.000 1.025 469 K CA 0.287 56.531 56.287 -0.073 0.000 1.104 469 K CB 0.349 32.778 32.500 -0.119 0.000 0.855 469 K HN 0.572 nan 8.250 nan 0.000 0.531 470 H N -0.098 118.976 119.070 0.006 0.000 2.651 470 H HA 0.188 5.146 4.556 0.671 0.000 0.241 470 H C -1.155 174.172 175.328 -0.002 0.000 1.225 470 H CA -0.844 55.194 56.048 -0.016 0.000 0.942 470 H CB 0.165 29.939 29.762 0.021 0.000 1.996 470 H HN -0.029 nan 8.280 nan 0.000 0.600 471 D N 0.424 120.871 120.400 0.079 0.000 2.382 471 D HA 0.071 5.114 4.640 0.672 0.000 0.245 471 D C -0.131 176.202 176.300 0.055 0.000 1.120 471 D CA 0.260 54.330 54.000 0.116 0.000 0.890 471 D CB 0.567 41.407 40.800 0.067 0.000 1.201 471 D HN 0.102 nan 8.370 nan 0.000 0.433 472 F N 2.198 122.170 119.950 0.036 0.000 2.394 472 F HA 0.439 5.365 4.527 0.666 0.000 0.340 472 F C 0.872 176.685 175.800 0.022 0.000 1.105 472 F CA -0.290 57.715 58.000 0.008 0.000 1.124 472 F CB 0.851 39.861 39.000 0.017 0.000 1.145 472 F HN -0.121 nan 8.300 nan 0.000 0.505 473 R N 1.793 122.376 120.500 0.139 0.000 2.626 473 R HA 0.526 5.269 4.340 0.672 0.000 0.274 473 R C -1.770 174.640 176.300 0.183 0.000 1.031 473 R CA -0.942 55.253 56.100 0.159 0.000 0.898 473 R CB 2.054 32.453 30.300 0.165 0.000 1.222 473 R HN 0.355 nan 8.270 nan 0.000 0.455 474 V N 3.122 123.133 119.914 0.160 0.000 2.311 474 V HA 0.145 4.668 4.120 0.672 0.000 0.275 474 V C 0.413 176.643 176.094 0.227 0.000 1.022 474 V CA -0.520 61.869 62.300 0.147 0.000 0.830 474 V CB 1.042 32.898 31.823 0.055 0.000 1.012 474 V HN 0.731 nan 8.190 nan 0.000 0.452 475 W N 2.460 123.769 121.300 0.016 0.000 2.374 475 W HA -0.075 5.005 4.660 0.699 0.000 0.288 475 W C 1.138 177.608 176.519 -0.083 0.000 1.218 475 W CA 0.121 57.535 57.345 0.114 0.000 1.245 475 W CB -0.709 28.982 29.460 0.386 0.000 1.126 475 W HN 0.524 nan 8.180 nan 0.000 0.545 476 N N -0.142 118.506 118.700 -0.086 0.000 2.416 476 N HA 0.001 5.144 4.740 0.672 0.000 0.246 476 N C 1.359 176.647 175.510 -0.371 0.000 1.260 476 N CA 0.949 53.620 53.050 -0.633 0.000 0.897 476 N CB 0.529 38.802 38.487 -0.356 0.000 1.110 476 N HN -0.085 nan 8.380 nan 0.000 0.439 477 S N -0.025 115.443 115.700 -0.387 0.000 2.458 477 S HA 0.039 4.912 4.470 0.672 0.000 0.223 477 S C 0.273 174.755 174.600 -0.197 0.000 1.019 477 S CA 0.446 58.520 58.200 -0.211 0.000 0.937 477 S CB 0.143 63.268 63.200 -0.125 0.000 0.788 477 S HN 0.630 nan 8.310 nan 0.000 0.511 478 Q N -0.484 119.182 119.800 -0.223 0.000 2.379 478 Q HA 0.486 5.229 4.340 0.672 0.000 0.278 478 Q C 0.136 175.984 176.000 -0.252 0.000 1.068 478 Q CA -0.490 55.179 55.803 -0.223 0.000 0.816 478 Q CB 2.116 30.760 28.738 -0.157 0.000 1.387 478 Q HN 0.127 nan 8.270 nan 0.000 0.413 479 L N 0.916 121.988 121.223 -0.252 0.000 2.043 479 L HA -0.074 4.669 4.340 0.672 0.000 0.212 479 L C 0.592 177.308 176.870 -0.256 0.000 1.075 479 L CA 1.484 56.192 54.840 -0.220 0.000 0.752 479 L CB -0.089 41.837 42.059 -0.222 0.000 0.891 479 L HN 0.503 nan 8.230 nan 0.000 0.432 480 I N -0.407 119.926 120.570 -0.394 0.000 2.418 480 I HA 0.371 4.945 4.170 0.672 0.000 0.287 480 I C -0.201 175.331 176.117 -0.975 0.000 1.008 480 I CA -0.336 60.587 61.300 -0.628 0.000 1.104 480 I CB 1.644 39.208 38.000 -0.726 0.000 1.264 480 I HN 0.077 nan 8.210 nan 0.000 0.438 481 R N 4.331 124.395 120.500 -0.727 0.000 2.663 481 R HA 0.436 5.180 4.340 0.672 0.000 0.267 481 R C -1.721 174.391 176.300 -0.313 0.000 1.038 481 R CA -0.937 54.819 56.100 -0.573 0.000 0.886 481 R CB 2.503 32.673 30.300 -0.217 0.000 1.249 481 R HN 0.431 nan 8.270 nan 0.000 0.463 482 Y N 0.597 120.927 120.300 0.049 0.000 2.299 482 Y HA 0.431 5.384 4.550 0.672 0.000 0.326 482 Y C 0.949 176.922 175.900 0.122 0.000 1.164 482 Y CA -0.716 57.471 58.100 0.145 0.000 1.234 482 Y CB 1.409 40.038 38.460 0.281 0.000 1.219 482 Y HN 0.601 nan 8.280 nan 0.000 0.497 483 A N 1.901 124.886 122.820 0.275 0.000 2.346 483 A HA 0.654 5.377 4.320 0.672 0.000 0.252 483 A C 0.365 177.864 177.584 -0.141 0.000 1.089 483 A CA 0.225 52.276 52.037 0.025 0.000 0.797 483 A CB -0.039 18.979 19.000 0.029 0.000 1.047 483 A HN 0.884 nan 8.150 nan 0.000 0.494 484 G N -0.573 107.990 108.800 -0.394 0.000 2.719 484 G HA2 0.589 4.952 3.960 0.672 0.000 0.298 484 G HA3 0.589 4.952 3.960 0.672 0.000 0.298 484 G C -1.484 173.140 174.900 -0.460 0.000 1.433 484 G CA -0.322 44.588 45.100 -0.316 0.000 1.034 484 G HN 0.540 nan 8.290 nan 0.000 0.517 485 Y N 0.870 121.185 120.300 0.025 0.000 2.462 485 Y HA 0.518 5.470 4.550 0.670 0.000 0.346 485 Y C 0.262 176.157 175.900 -0.007 0.000 0.976 485 Y CA -1.493 56.616 58.100 0.014 0.000 1.044 485 Y CB 2.044 40.511 38.460 0.011 0.000 1.230 485 Y HN 0.122 nan 8.280 nan 0.000 0.455 486 K N 3.722 124.207 120.400 0.142 0.000 2.310 486 K HA 0.216 4.939 4.320 0.672 0.000 0.290 486 K C -0.314 176.324 176.600 0.064 0.000 1.077 486 K CA -0.121 56.210 56.287 0.073 0.000 0.922 486 K CB 0.730 33.257 32.500 0.044 0.000 1.057 486 K HN 0.834 nan 8.250 nan 0.000 0.479 487 Q N 2.422 122.248 119.800 0.043 0.000 2.316 487 Q HA 0.130 4.874 4.340 0.672 0.000 0.215 487 Q C -1.395 174.608 176.000 0.004 0.000 1.020 487 Q CA -1.803 54.009 55.803 0.015 0.000 0.970 487 Q CB 0.289 29.029 28.738 0.004 0.000 1.187 487 Q HN 0.205 nan 8.270 nan 0.000 0.546 488 P HA -0.201 nan 4.420 nan 0.000 0.216 488 P C 0.797 178.093 177.300 -0.006 0.000 1.153 488 P CA 1.185 64.280 63.100 -0.008 0.000 0.848 488 P CB 0.079 31.770 31.700 -0.015 0.000 0.787 489 D N -0.789 119.607 120.400 -0.007 0.000 2.292 489 D HA -0.198 4.846 4.640 0.672 0.000 0.205 489 D C 1.537 177.836 176.300 -0.002 0.000 0.994 489 D CA 1.932 55.929 54.000 -0.005 0.000 0.897 489 D CB -0.536 40.261 40.800 -0.006 0.000 0.907 489 D HN 0.260 nan 8.370 nan 0.000 0.467 490 G N -0.428 108.373 108.800 0.001 0.000 2.232 490 G HA2 -0.285 4.078 3.960 0.672 0.000 0.226 490 G HA3 -0.285 4.078 3.960 0.672 0.000 0.226 490 G C 0.532 175.436 174.900 0.006 0.000 0.996 490 G CA 0.782 45.885 45.100 0.004 0.000 0.626 490 G HN 0.706 nan 8.290 nan 0.000 0.509 491 S N -0.317 115.385 115.700 0.004 0.000 2.640 491 S HA 0.696 5.569 4.470 0.672 0.000 0.262 491 S C 0.081 174.685 174.600 0.006 0.000 1.232 491 S CA 0.664 58.865 58.200 0.002 0.000 0.988 491 S CB 1.602 64.801 63.200 -0.002 0.000 1.034 491 S HN 0.645 nan 8.310 nan 0.000 0.569 492 T N 1.105 115.657 114.554 -0.003 0.000 2.841 492 T HA 0.488 5.242 4.350 0.672 0.000 0.283 492 T C -0.842 173.850 174.700 -0.012 0.000 1.000 492 T CA -0.609 61.491 62.100 -0.000 0.000 0.977 492 T CB 0.977 69.832 68.868 -0.022 0.000 0.979 492 T HN 0.584 nan 8.240 nan 0.000 0.446 493 L N 3.357 124.607 121.223 0.046 0.000 2.282 493 L HA 0.627 5.370 4.340 0.672 0.000 0.288 493 L C 0.806 177.710 176.870 0.057 0.000 1.033 493 L CA 0.475 55.349 54.840 0.056 0.000 0.807 493 L CB 0.277 42.407 42.059 0.119 0.000 1.209 493 L HN 0.992 nan 8.230 nan 0.000 0.423 494 G N 4.354 113.086 108.800 -0.114 0.000 2.481 494 G HA2 -0.246 4.118 3.960 0.672 0.000 0.230 494 G HA3 -0.246 4.118 3.960 0.672 0.000 0.230 494 G C -0.652 173.940 174.900 -0.513 0.000 1.210 494 G CA -0.136 44.841 45.100 -0.204 0.000 0.936 494 G HN 0.658 nan 8.290 nan 0.000 0.583 495 D N 1.742 122.016 120.400 -0.209 0.000 2.347 495 D HA 0.524 5.567 4.640 0.672 0.000 0.235 495 D C -1.025 175.247 176.300 -0.047 0.000 1.149 495 D CA -1.777 52.151 54.000 -0.120 0.000 0.850 495 D CB 1.446 42.466 40.800 0.366 0.000 1.061 495 D HN -0.021 nan 8.370 nan 0.000 0.487 496 P HA -0.112 nan 4.420 nan 0.000 0.218 496 P C 0.992 178.316 177.300 0.039 0.000 1.148 496 P CA 1.002 64.090 63.100 -0.020 0.000 0.822 496 P CB 0.262 31.951 31.700 -0.020 0.000 0.784 497 A N -0.379 122.494 122.820 0.088 0.000 2.076 497 A HA -0.171 4.552 4.320 0.672 0.000 0.220 497 A C 1.751 179.406 177.584 0.118 0.000 1.160 497 A CA 1.582 53.689 52.037 0.117 0.000 0.653 497 A CB -0.946 18.154 19.000 0.166 0.000 0.801 497 A HN 0.184 nan 8.150 nan 0.000 0.455 498 N N -0.570 118.197 118.700 0.111 0.000 2.203 498 N HA 0.121 5.264 4.740 0.672 0.000 0.207 498 N C 1.253 176.801 175.510 0.062 0.000 1.130 498 N CA 0.397 53.520 53.050 0.122 0.000 0.861 498 N CB 0.502 39.079 38.487 0.151 0.000 1.005 498 N HN 0.210 nan 8.380 nan 0.000 0.507 499 V N 1.562 121.483 119.914 0.012 0.000 2.231 499 V HA -0.336 4.187 4.120 0.672 0.000 0.250 499 V C 2.673 178.739 176.094 -0.047 0.000 1.058 499 V CA 2.031 64.308 62.300 -0.037 0.000 1.022 499 V CB -0.566 31.247 31.823 -0.015 0.000 0.640 499 V HN 0.379 nan 8.190 nan 0.000 0.445 500 Q N -0.918 118.864 119.800 -0.031 0.000 2.045 500 Q HA -0.281 4.462 4.340 0.672 0.000 0.206 500 Q C 2.179 178.046 176.000 -0.221 0.000 0.991 500 Q CA 2.561 58.295 55.803 -0.116 0.000 0.851 500 Q CB -0.307 28.376 28.738 -0.091 0.000 0.911 500 Q HN 0.616 nan 8.270 nan 0.000 0.418 501 F N 1.042 120.809 119.950 -0.306 0.000 2.134 501 F HA -0.183 4.742 4.527 0.664 0.000 0.299 501 F C 2.116 177.810 175.800 -0.177 0.000 1.097 501 F CA 2.006 59.813 58.000 -0.321 0.000 1.264 501 F CB -0.651 38.288 39.000 -0.102 0.000 1.001 501 F HN 0.046 nan 8.300 nan 0.000 0.479 502 T N 0.096 114.544 114.554 -0.178 0.000 2.759 502 T HA -0.217 4.537 4.350 0.672 0.000 0.269 502 T C 1.730 176.340 174.700 -0.150 0.000 1.042 502 T CA 1.872 63.844 62.100 -0.213 0.000 1.140 502 T CB -0.336 68.416 68.868 -0.193 0.000 0.864 502 T HN 0.432 nan 8.240 nan 0.000 0.455 503 E N 0.367 120.479 120.200 -0.145 0.000 2.152 503 E HA 0.040 4.793 4.350 0.672 0.000 0.192 503 E C 2.088 178.610 176.600 -0.130 0.000 0.983 503 E CA 0.612 56.958 56.400 -0.089 0.000 0.818 503 E CB -0.150 29.501 29.700 -0.082 0.000 0.758 503 E HN 0.487 nan 8.360 nan 0.000 0.467 504 I N 0.616 121.046 120.570 -0.234 0.000 2.614 504 I HA -0.248 4.325 4.170 0.672 0.000 0.258 504 I C 2.069 178.083 176.117 -0.172 0.000 1.189 504 I CA 0.355 61.548 61.300 -0.178 0.000 1.462 504 I CB -0.170 37.725 38.000 -0.174 0.000 1.092 504 I HN 0.259 nan 8.210 nan 0.000 0.442 505 C N 0.494 119.621 119.300 -0.288 0.000 2.500 505 C HA -0.066 4.797 4.460 0.672 0.000 0.279 505 C C 2.677 177.691 174.990 0.038 0.000 1.288 505 C CA 0.046 58.941 59.018 -0.204 0.000 1.710 505 C CB -0.516 27.007 27.740 -0.362 0.000 2.052 505 C HN 0.385 nan 8.230 nan 0.000 0.488 506 I N 1.266 121.898 120.570 0.102 0.000 2.099 506 I HA -0.242 4.332 4.170 0.672 0.000 0.239 506 I C 2.582 178.707 176.117 0.014 0.000 1.066 506 I CA 1.640 63.001 61.300 0.102 0.000 1.324 506 I CB -1.822 36.228 38.000 0.084 0.000 1.037 506 I HN 0.510 nan 8.210 nan 0.000 0.401 507 Q N 0.322 120.106 119.800 -0.026 0.000 2.522 507 Q HA -0.260 4.483 4.340 0.672 0.000 0.216 507 Q C 1.791 177.746 176.000 -0.075 0.000 0.986 507 Q CA 1.422 57.188 55.803 -0.062 0.000 0.901 507 Q CB 0.112 28.800 28.738 -0.083 0.000 0.954 507 Q HN 0.417 nan 8.270 nan 0.000 0.502 508 Q N -2.018 117.755 119.800 -0.045 0.000 2.280 508 Q HA 0.192 4.936 4.340 0.672 0.000 0.228 508 Q C 0.640 176.623 176.000 -0.028 0.000 0.857 508 Q CA 0.883 56.660 55.803 -0.044 0.000 0.939 508 Q CB 1.194 29.910 28.738 -0.036 0.000 1.114 508 Q HN 0.426 nan 8.270 nan 0.000 0.514 509 G N -1.033 107.770 108.800 0.004 0.000 2.797 509 G HA2 -0.216 4.147 3.960 0.672 0.000 0.195 509 G HA3 -0.216 4.147 3.960 0.672 0.000 0.195 509 G C -0.486 174.456 174.900 0.070 0.000 1.026 509 G CA -0.369 44.736 45.100 0.010 0.000 0.759 509 G HN 0.215 nan 8.290 nan 0.000 0.475 510 W N 3.717 124.961 121.300 -0.093 0.000 2.377 510 W HA 0.463 5.522 4.660 0.665 0.000 0.341 510 W C 0.449 176.945 176.519 -0.038 0.000 1.240 510 W CA 0.413 57.716 57.345 -0.070 0.000 1.311 510 W CB 0.485 29.900 29.460 -0.074 0.000 1.175 510 W HN 0.084 nan 8.180 nan 0.000 0.571 511 K N 6.271 126.324 120.400 -0.577 0.000 2.291 511 K HA 0.464 5.187 4.320 0.672 0.000 0.242 511 K C 0.156 176.114 176.600 -1.069 0.000 1.098 511 K CA -0.481 55.451 56.287 -0.592 0.000 1.036 511 K CB 0.020 32.316 32.500 -0.339 0.000 1.655 511 K HN 0.475 nan 8.250 nan 0.000 0.432 512 A N 2.866 124.977 122.820 -1.182 0.000 2.566 512 A HA 0.084 4.807 4.320 0.672 0.000 0.245 512 A C -1.544 175.677 177.584 -0.606 0.000 1.056 512 A CA -0.784 50.517 52.037 -1.228 0.000 0.757 512 A CB -0.008 18.777 19.000 -0.358 0.000 0.979 512 A HN 0.428 nan 8.150 nan 0.000 0.508 513 P HA 0.013 nan 4.420 nan 0.000 0.241 513 P C 0.173 177.339 177.300 -0.223 0.000 1.191 513 P CA -0.058 62.915 63.100 -0.212 0.000 0.771 513 P CB 0.204 31.872 31.700 -0.053 0.000 0.929 514 R N -1.355 118.909 120.500 -0.393 0.000 3.422 514 R HA -0.117 4.626 4.340 0.672 0.000 0.267 514 R C 0.639 176.784 176.300 -0.258 0.000 1.074 514 R CA 0.949 56.642 56.100 -0.678 0.000 0.718 514 R CB -2.617 27.367 30.300 -0.527 0.000 1.157 514 R HN 0.346 nan 8.270 nan 0.000 0.440 515 G N -0.593 108.209 108.800 0.004 0.000 2.552 515 G HA2 0.422 4.785 3.960 0.672 0.000 0.318 515 G HA3 0.422 4.785 3.960 0.672 0.000 0.318 515 G C 0.695 175.682 174.900 0.145 0.000 1.240 515 G CA -0.134 45.018 45.100 0.086 0.000 1.002 515 G HN 0.215 nan 8.290 nan 0.000 0.493 516 R N -1.545 118.996 120.500 0.068 0.000 2.173 516 R HA 0.210 4.954 4.340 0.672 0.000 0.208 516 R C -0.043 176.026 176.300 -0.384 0.000 1.035 516 R CA 0.907 56.936 56.100 -0.118 0.000 1.004 516 R CB -0.103 30.115 30.300 -0.136 0.000 0.917 516 R HN 0.325 nan 8.270 nan 0.000 0.462 517 F N 1.345 121.295 119.950 0.001 0.000 2.564 517 F HA 0.334 5.263 4.527 0.670 0.000 0.329 517 F C -1.069 174.685 175.800 -0.078 0.000 1.458 517 F CA -1.177 56.581 58.000 -0.404 0.000 1.117 517 F CB 0.866 39.436 39.000 -0.718 0.000 1.383 517 F HN -0.165 nan 8.300 nan 0.000 0.571 518 D N 1.703 122.319 120.400 0.358 0.000 2.316 518 D HA 0.173 5.216 4.640 0.672 0.000 0.245 518 D C 0.189 176.822 176.300 0.555 0.000 1.171 518 D CA -0.001 54.283 54.000 0.474 0.000 0.856 518 D CB 2.196 43.333 40.800 0.562 0.000 1.090 518 D HN -0.027 nan 8.370 nan 0.000 0.476 519 V N 3.991 124.191 119.914 0.477 0.000 2.458 519 V HA -0.052 4.472 4.120 0.672 0.000 0.287 519 V C 1.079 177.251 176.094 0.130 0.000 1.009 519 V CA -0.130 62.330 62.300 0.266 0.000 1.091 519 V CB -0.129 31.794 31.823 0.166 0.000 0.960 519 V HN 0.362 nan 8.190 nan 0.000 0.476 520 L N 8.787 129.992 121.223 -0.030 0.000 2.483 520 L HA 0.252 4.995 4.340 0.672 0.000 0.275 520 L C -1.588 175.099 176.870 -0.305 0.000 1.220 520 L CA -1.116 53.548 54.840 -0.293 0.000 0.833 520 L CB 0.546 42.539 42.059 -0.110 0.000 1.102 520 L HN 0.480 nan 8.230 nan 0.000 0.490 521 P HA 0.223 nan 4.420 nan 0.000 0.279 521 P C -1.076 176.158 177.300 -0.109 0.000 1.252 521 P CA -0.559 62.331 63.100 -0.350 0.000 0.811 521 P CB 1.016 32.336 31.700 -0.633 0.000 1.035 522 L N 1.689 122.929 121.223 0.029 0.000 2.349 522 L HA 0.334 5.078 4.340 0.672 0.000 0.275 522 L C 0.727 177.680 176.870 0.139 0.000 1.115 522 L CA -0.493 54.425 54.840 0.131 0.000 0.820 522 L CB 0.340 42.507 42.059 0.180 0.000 1.135 522 L HN 0.253 nan 8.230 nan 0.000 0.445 523 L N 5.381 126.720 121.223 0.193 0.000 2.313 523 L HA 0.446 5.189 4.340 0.672 0.000 0.273 523 L C -0.716 176.147 176.870 -0.011 0.000 1.028 523 L CA -0.346 54.531 54.840 0.061 0.000 0.871 523 L CB 0.722 42.895 42.059 0.189 0.000 1.242 523 L HN 0.518 nan 8.230 nan 0.000 0.434 524 L N 3.821 125.029 121.223 -0.024 0.000 2.307 524 L HA 0.465 5.209 4.340 0.672 0.000 0.282 524 L C -0.136 176.613 176.870 -0.202 0.000 1.051 524 L CA -0.317 54.485 54.840 -0.063 0.000 0.804 524 L CB 1.683 43.739 42.059 -0.005 0.000 1.197 524 L HN 0.537 nan 8.230 nan 0.000 0.431 525 Q N 2.757 122.435 119.800 -0.203 0.000 2.333 525 Q HA 0.703 5.447 4.340 0.672 0.000 0.268 525 Q C -1.474 174.348 176.000 -0.297 0.000 1.007 525 Q CA -0.614 55.028 55.803 -0.269 0.000 0.810 525 Q CB 2.103 30.729 28.738 -0.187 0.000 1.264 525 Q HN 0.777 nan 8.270 nan 0.000 0.452 526 A N 4.061 126.641 122.820 -0.399 0.000 2.342 526 A HA 0.391 5.114 4.320 0.672 0.000 0.323 526 A C 0.091 177.161 177.584 -0.856 0.000 1.125 526 A CA -0.410 51.150 52.037 -0.795 0.000 0.785 526 A CB 0.809 19.584 19.000 -0.375 0.000 1.221 526 A HN 1.130 nan 8.150 nan 0.000 0.463 527 N N 0.874 118.677 118.700 -1.496 0.000 2.708 527 N HA -0.268 4.876 4.740 0.672 0.000 0.249 527 N C 1.039 176.394 175.510 -0.258 0.000 1.097 527 N CA 1.348 54.047 53.050 -0.586 0.000 0.710 527 N CB -0.579 37.779 38.487 -0.216 0.000 1.032 527 N HN 2.207 nan 8.380 nan 0.000 0.551 528 G N -1.499 107.127 108.800 -0.290 0.000 2.205 528 G HA2 -0.321 4.042 3.960 0.672 0.000 0.261 528 G HA3 -0.321 4.042 3.960 0.672 0.000 0.261 528 G C 0.242 175.061 174.900 -0.135 0.000 0.980 528 G CA 0.481 45.471 45.100 -0.183 0.000 0.632 528 G HN 0.558 nan 8.290 nan 0.000 0.533 529 N N 1.265 119.863 118.700 -0.171 0.000 2.317 529 N HA 0.311 5.454 4.740 0.672 0.000 0.245 529 N C -0.104 175.312 175.510 -0.157 0.000 1.294 529 N CA 0.019 53.005 53.050 -0.107 0.000 0.924 529 N CB 0.198 38.622 38.487 -0.105 0.000 1.186 529 N HN 0.224 nan 8.380 nan 0.000 0.495 530 D N 0.866 121.207 120.400 -0.099 0.000 2.372 530 D HA 0.188 5.231 4.640 0.672 0.000 0.243 530 D C -1.880 174.182 176.300 -0.397 0.000 1.121 530 D CA -0.719 53.137 54.000 -0.241 0.000 0.898 530 D CB 0.076 40.912 40.800 0.060 0.000 1.202 530 D HN 0.276 nan 8.370 nan 0.000 0.428 531 P HA 0.115 nan 4.420 nan 0.000 0.272 531 P C -0.663 176.402 177.300 -0.391 0.000 1.223 531 P CA -0.171 62.512 63.100 -0.694 0.000 0.784 531 P CB 1.120 31.967 31.700 -1.422 0.000 0.923 532 E N 0.836 120.866 120.200 -0.283 0.000 2.277 532 E HA 0.487 5.241 4.350 0.672 0.000 0.266 532 E C -0.489 175.898 176.600 -0.355 0.000 0.901 532 E CA -1.033 55.188 56.400 -0.299 0.000 0.782 532 E CB 1.705 31.221 29.700 -0.307 0.000 1.228 532 E HN 0.369 nan 8.360 nan 0.000 0.424 533 L N 1.979 122.894 121.223 -0.513 0.000 2.379 533 L HA 0.550 5.294 4.340 0.672 0.000 0.269 533 L C -0.927 175.433 176.870 -0.850 0.000 1.084 533 L CA -0.382 54.194 54.840 -0.440 0.000 0.802 533 L CB 0.470 42.365 42.059 -0.272 0.000 1.175 533 L HN 0.487 nan 8.230 nan 0.000 0.448 534 F N 0.158 119.952 119.950 -0.259 0.000 2.635 534 F HA 0.244 4.316 4.527 -0.759 0.000 0.314 534 F C -0.286 175.361 175.800 -0.254 0.000 1.119 534 F CA -0.620 57.128 58.000 -0.420 0.000 1.000 534 F CB 1.770 40.318 39.000 -0.754 0.000 1.278 534 F HN 0.330 nan 8.300 nan 0.000 0.446 535 Q N 3.952 123.735 119.800 -0.028 0.000 2.296 535 Q HA 0.521 5.265 4.340 0.672 0.000 0.257 535 Q C -0.701 175.424 176.000 0.207 0.000 0.942 535 Q CA -0.511 55.344 55.803 0.087 0.000 0.939 535 Q CB 0.981 29.788 28.738 0.116 0.000 1.198 535 Q HN 0.699 nan 8.270 nan 0.000 0.429 536 I N 7.090 127.807 120.570 0.245 0.000 2.587 536 I HA 0.044 4.617 4.170 0.672 0.000 0.284 536 I C -1.908 174.341 176.117 0.221 0.000 1.134 536 I CA -1.749 59.729 61.300 0.297 0.000 1.410 536 I CB 0.458 38.545 38.000 0.146 0.000 1.392 536 I HN 0.503 nan 8.210 nan 0.000 0.545 537 P HA -0.058 nan 4.420 nan 0.000 0.253 537 P C -1.946 175.422 177.300 0.115 0.000 1.159 537 P CA -0.563 62.636 63.100 0.165 0.000 0.779 537 P CB 0.040 31.822 31.700 0.135 0.000 0.745 538 P HA -0.255 nan 4.420 nan 0.000 0.218 538 P C 1.348 178.693 177.300 0.074 0.000 1.152 538 P CA 1.493 64.650 63.100 0.096 0.000 0.857 538 P CB -0.217 31.541 31.700 0.096 0.000 0.787 539 E N -0.372 119.868 120.200 0.066 0.000 2.478 539 E HA -0.105 4.648 4.350 0.672 0.000 0.198 539 E C 1.506 178.131 176.600 0.041 0.000 1.046 539 E CA 0.847 57.276 56.400 0.049 0.000 0.870 539 E CB -0.877 28.849 29.700 0.043 0.000 0.818 539 E HN 0.341 nan 8.360 nan 0.000 0.527 540 L N 0.699 121.950 121.223 0.047 0.000 2.590 540 L HA 0.166 4.909 4.340 0.672 0.000 0.227 540 L C 0.456 177.349 176.870 0.038 0.000 1.099 540 L CA -0.094 54.767 54.840 0.035 0.000 0.872 540 L CB 0.828 42.903 42.059 0.026 0.000 1.088 540 L HN -0.117 nan 8.230 nan 0.000 0.479 541 V N 2.419 122.360 119.914 0.045 0.000 2.322 541 V HA 0.125 4.648 4.120 0.672 0.000 0.258 541 V C 0.039 176.166 176.094 0.054 0.000 1.074 541 V CA -0.465 61.861 62.300 0.044 0.000 0.909 541 V CB 1.122 32.971 31.823 0.045 0.000 1.090 541 V HN 0.053 nan 8.190 nan 0.000 0.486 542 L N 6.017 127.273 121.223 0.055 0.000 2.360 542 L HA 0.477 5.221 4.340 0.672 0.000 0.276 542 L C 0.104 177.006 176.870 0.052 0.000 1.121 542 L CA 0.676 55.539 54.840 0.038 0.000 0.845 542 L CB 0.411 42.484 42.059 0.024 0.000 1.143 542 L HN 0.662 nan 8.230 nan 0.000 0.452 543 E N 3.344 123.555 120.200 0.020 0.000 2.336 543 E HA 0.634 5.387 4.350 0.672 0.000 0.267 543 E C -1.490 175.055 176.600 -0.091 0.000 0.906 543 E CA -1.047 55.366 56.400 0.021 0.000 0.781 543 E CB 2.526 32.278 29.700 0.085 0.000 1.261 543 E HN 0.384 nan 8.360 nan 0.000 0.436 544 V N 3.000 122.834 119.914 -0.135 0.000 2.409 544 V HA 0.301 4.824 4.120 0.672 0.000 0.290 544 V C -2.316 173.746 176.094 -0.054 0.000 1.017 544 V CA -1.844 60.327 62.300 -0.214 0.000 0.841 544 V CB 1.382 32.835 31.823 -0.617 0.000 1.003 544 V HN 0.549 nan 8.190 nan 0.000 0.426 545 P HA 0.231 nan 4.420 nan 0.000 0.271 545 P C -0.811 176.531 177.300 0.069 0.000 1.216 545 P CA -0.087 63.013 63.100 0.001 0.000 0.771 545 P CB 1.150 32.848 31.700 -0.004 0.000 0.864 546 I N 4.828 125.478 120.570 0.133 0.000 2.315 546 I HA 0.312 4.885 4.170 0.672 0.000 0.291 546 I C 1.171 177.487 176.117 0.332 0.000 1.006 546 I CA -0.324 61.128 61.300 0.254 0.000 1.265 546 I CB 0.349 38.573 38.000 0.373 0.000 1.387 546 I HN 0.453 nan 8.210 nan 0.000 0.475 547 R N 5.279 125.960 120.500 0.302 0.000 2.867 547 R HA 0.512 5.255 4.340 0.672 0.000 0.268 547 R C -1.071 175.316 176.300 0.145 0.000 1.014 547 R CA -0.693 55.597 56.100 0.317 0.000 0.946 547 R CB 1.977 32.417 30.300 0.233 0.000 1.208 547 R HN 0.544 nan 8.270 nan 0.000 0.477 548 H N 1.992 120.955 119.070 -0.177 0.000 2.479 548 H HA 0.320 5.279 4.556 0.672 0.000 0.335 548 H C -1.725 173.273 175.328 -0.551 0.000 1.142 548 H CA -2.056 53.661 56.048 -0.551 0.000 1.234 548 H CB 2.350 31.584 29.762 -0.880 0.000 1.503 548 H HN 0.370 nan 8.280 nan 0.000 0.510 549 P HA 0.060 nan 4.420 nan 0.000 0.245 549 P C 0.165 177.241 177.300 -0.374 0.000 1.212 549 P CA 0.765 63.253 63.100 -1.021 0.000 0.774 549 P CB 0.726 31.548 31.700 -1.464 0.000 0.999 550 K N -1.618 118.733 120.400 -0.083 0.000 2.711 550 K HA 0.207 4.930 4.320 0.672 0.000 0.197 550 K C 0.472 177.124 176.600 0.087 0.000 1.535 550 K CA -0.006 56.255 56.287 -0.043 0.000 1.170 550 K CB 0.424 32.863 32.500 -0.101 0.000 1.596 550 K HN 0.035 nan 8.250 nan 0.000 0.584 551 F N 2.983 122.715 119.950 -0.363 0.000 2.462 551 F HA 0.091 5.022 4.527 0.672 0.000 0.354 551 F C 0.328 175.790 175.800 -0.563 0.000 1.192 551 F CA -0.749 56.853 58.000 -0.664 0.000 1.173 551 F CB 0.579 38.780 39.000 -1.332 0.000 1.402 551 F HN -0.012 nan 8.300 nan 0.000 0.595 552 D N 2.345 122.713 120.400 -0.054 0.000 2.311 552 D HA -0.191 4.852 4.640 0.672 0.000 0.212 552 D C 1.934 178.275 176.300 0.069 0.000 0.972 552 D CA 1.142 55.157 54.000 0.026 0.000 0.887 552 D CB 0.002 40.856 40.800 0.091 0.000 0.915 552 D HN 0.654 nan 8.370 nan 0.000 0.497 553 W N -0.641 120.766 121.300 0.177 0.000 2.678 553 W HA 0.049 5.112 4.660 0.672 0.000 0.256 553 W C 1.307 177.926 176.519 0.167 0.000 1.280 553 W CA -0.409 57.011 57.345 0.125 0.000 1.345 553 W CB -1.124 28.369 29.460 0.055 0.000 1.118 553 W HN -0.117 nan 8.180 nan 0.000 0.629 554 F N 3.854 123.542 119.950 -0.437 0.000 2.065 554 F HA -0.282 4.648 4.527 0.672 0.000 0.298 554 F C 2.721 178.536 175.800 0.025 0.000 1.112 554 F CA 3.394 61.218 58.000 -0.294 0.000 1.212 554 F CB -0.381 38.380 39.000 -0.399 0.000 0.975 554 F HN -0.125 nan 8.300 nan 0.000 0.476 555 K N -0.578 119.928 120.400 0.177 0.000 2.228 555 K HA -0.225 4.499 4.320 0.672 0.000 0.205 555 K C 1.346 177.991 176.600 0.075 0.000 1.045 555 K CA 1.946 58.309 56.287 0.127 0.000 0.931 555 K CB -0.706 31.868 32.500 0.124 0.000 0.727 555 K HN 0.261 nan 8.250 nan 0.000 0.458 556 D N 1.264 121.726 120.400 0.103 0.000 2.312 556 D HA -0.054 4.989 4.640 0.672 0.000 0.211 556 D C 1.806 178.139 176.300 0.055 0.000 0.964 556 D CA 0.719 54.776 54.000 0.095 0.000 0.877 556 D CB -0.024 40.861 40.800 0.142 0.000 0.924 556 D HN 0.287 nan 8.370 nan 0.000 0.515 557 L N 0.170 121.390 121.223 -0.006 0.000 2.456 557 L HA -0.004 4.739 4.340 0.672 0.000 0.224 557 L C 1.443 178.311 176.870 -0.004 0.000 1.148 557 L CA 0.562 55.368 54.840 -0.057 0.000 0.825 557 L CB -0.517 41.382 42.059 -0.267 0.000 0.937 557 L HN 0.072 nan 8.230 nan 0.000 0.450 558 G N 0.926 109.733 108.800 0.012 0.000 2.295 558 G HA2 -0.279 4.085 3.960 0.672 0.000 0.287 558 G HA3 -0.279 4.085 3.960 0.672 0.000 0.287 558 G C -0.013 174.922 174.900 0.059 0.000 1.055 558 G CA -0.019 45.114 45.100 0.056 0.000 0.922 558 G HN 0.255 nan 8.290 nan 0.000 0.503 559 L N -0.539 120.662 121.223 -0.036 0.000 2.334 559 L HA 0.812 5.555 4.340 0.672 0.000 0.275 559 L C 0.583 177.338 176.870 -0.192 0.000 1.036 559 L CA -0.749 54.022 54.840 -0.115 0.000 0.807 559 L CB 1.763 43.722 42.059 -0.166 0.000 1.231 559 L HN 0.492 nan 8.230 nan 0.000 0.438 560 K N 1.334 121.468 120.400 -0.443 0.000 2.575 560 K HA 0.494 5.218 4.320 0.672 0.000 0.279 560 K C -2.063 174.586 176.600 0.081 0.000 0.969 560 K CA -1.029 55.145 56.287 -0.188 0.000 0.868 560 K CB 2.468 34.778 32.500 -0.317 0.000 1.457 560 K HN 0.588 nan 8.250 nan 0.000 0.426 561 W N 2.310 123.637 121.300 0.046 0.000 3.083 561 W HA 0.369 5.436 4.660 0.678 0.000 0.333 561 W C -1.271 175.345 176.519 0.161 0.000 1.217 561 W CA -0.881 56.552 57.345 0.147 0.000 1.170 561 W CB 1.802 31.227 29.460 -0.058 0.000 1.437 561 W HN 0.709 nan 8.180 nan 0.000 0.557 562 Y N 0.325 120.536 120.300 -0.148 0.000 2.304 562 Y HA 0.553 5.510 4.550 0.678 0.000 0.327 562 Y C 0.976 177.072 175.900 0.327 0.000 1.209 562 Y CA -0.052 58.038 58.100 -0.017 0.000 1.299 562 Y CB 0.378 38.690 38.460 -0.247 0.000 1.249 562 Y HN 0.440 nan 8.280 nan 0.000 0.519 563 G N 1.740 110.766 108.800 0.376 0.000 2.551 563 G HA2 -0.007 4.356 3.960 0.672 0.000 0.216 563 G HA3 -0.007 4.356 3.960 0.672 0.000 0.216 563 G C -0.262 174.963 174.900 0.543 0.000 1.137 563 G CA -0.005 45.377 45.100 0.469 0.000 0.798 563 G HN 0.536 nan 8.290 nan 0.000 0.536 564 L N 2.655 124.154 121.223 0.460 0.000 2.264 564 L HA 0.454 5.198 4.340 0.672 0.000 0.287 564 L C -2.275 174.747 176.870 0.254 0.000 1.039 564 L CA -2.591 52.430 54.840 0.302 0.000 0.829 564 L CB 1.573 43.741 42.059 0.181 0.000 1.211 564 L HN -0.168 nan 8.230 nan 0.000 0.427 565 P HA 0.320 nan 4.420 nan 0.000 0.291 565 P C -1.362 175.847 177.300 -0.151 0.000 1.340 565 P CA -0.322 62.657 63.100 -0.202 0.000 0.799 565 P CB 1.367 32.540 31.700 -0.878 0.000 0.917 566 A N 4.553 127.284 122.820 -0.149 0.000 2.545 566 A HA 0.381 5.104 4.320 0.672 0.000 0.300 566 A C -0.219 177.129 177.584 -0.393 0.000 1.252 566 A CA -0.658 51.223 52.037 -0.260 0.000 0.753 566 A CB 0.724 19.592 19.000 -0.219 0.000 1.144 566 A HN 0.294 nan 8.150 nan 0.000 0.457 567 V N 2.950 122.486 119.914 -0.629 0.000 2.485 567 V HA 0.180 4.703 4.120 0.672 0.000 0.287 567 V C 1.250 176.876 176.094 -0.781 0.000 1.022 567 V CA 1.349 63.210 62.300 -0.732 0.000 1.067 567 V CB 0.759 31.973 31.823 -1.016 0.000 0.967 567 V HN 1.078 nan 8.190 nan 0.000 0.479 568 S N 1.809 117.254 115.700 -0.424 0.000 2.780 568 S HA 0.062 4.935 4.470 0.672 0.000 0.248 568 S C 0.844 175.355 174.600 -0.148 0.000 1.036 568 S CA -0.074 57.959 58.200 -0.278 0.000 1.061 568 S CB -0.074 63.004 63.200 -0.203 0.000 1.037 568 S HN 0.803 nan 8.310 nan 0.000 0.584 569 N N 1.137 119.752 118.700 -0.143 0.000 2.203 569 N HA 0.290 5.433 4.740 0.672 0.000 0.207 569 N C 0.085 175.593 175.510 -0.003 0.000 1.130 569 N CA -0.264 52.737 53.050 -0.081 0.000 0.861 569 N CB -0.253 38.164 38.487 -0.116 0.000 1.005 569 N HN 0.388 nan 8.380 nan 0.000 0.507 570 M N 0.374 120.003 119.600 0.049 0.000 2.371 570 M HA 0.370 5.253 4.480 0.672 0.000 0.301 570 M C -0.465 175.959 176.300 0.207 0.000 1.173 570 M CA -0.879 54.518 55.300 0.162 0.000 1.020 570 M CB 1.906 34.652 32.600 0.244 0.000 1.490 570 M HN 0.015 nan 8.290 nan 0.000 0.485 571 L N 2.118 123.466 121.223 0.209 0.000 2.313 571 L HA 0.529 5.272 4.340 0.672 0.000 0.283 571 L C -1.484 175.512 176.870 0.210 0.000 1.013 571 L CA -0.993 53.959 54.840 0.188 0.000 0.816 571 L CB 1.364 43.481 42.059 0.097 0.000 1.236 571 L HN 0.552 nan 8.230 nan 0.000 0.419 572 L N 4.922 126.279 121.223 0.224 0.000 2.265 572 L HA 0.422 5.165 4.340 0.672 0.000 0.288 572 L C -0.412 176.498 176.870 0.066 0.000 1.058 572 L CA 0.343 55.219 54.840 0.061 0.000 0.809 572 L CB 1.200 43.301 42.059 0.070 0.000 1.179 572 L HN 0.684 nan 8.230 nan 0.000 0.429 573 E N 5.905 126.053 120.200 -0.086 0.000 2.113 573 E HA 0.479 5.232 4.350 0.672 0.000 0.273 573 E C -1.399 175.120 176.600 -0.136 0.000 0.924 573 E CA -0.429 55.930 56.400 -0.070 0.000 0.764 573 E CB 0.934 30.584 29.700 -0.085 0.000 1.104 573 E HN 0.679 nan 8.360 nan 0.000 0.406 574 I N 3.229 123.730 120.570 -0.115 0.000 2.478 574 I HA 0.283 4.856 4.170 0.672 0.000 0.287 574 I C 0.673 176.562 176.117 -0.380 0.000 1.042 574 I CA -0.718 60.376 61.300 -0.344 0.000 1.067 574 I CB 1.998 39.773 38.000 -0.376 0.000 1.233 574 I HN 0.853 nan 8.210 nan 0.000 0.431 575 G N 4.292 112.833 108.800 -0.431 0.000 2.390 575 G HA2 -0.128 4.235 3.960 0.672 0.000 0.299 575 G HA3 -0.128 4.235 3.960 0.672 0.000 0.299 575 G C 1.045 175.989 174.900 0.073 0.000 1.002 575 G CA 0.871 45.932 45.100 -0.066 0.000 0.979 575 G HN 1.526 nan 8.290 nan 0.000 0.513 576 G N -1.953 106.845 108.800 -0.003 0.000 2.253 576 G HA2 -0.256 4.108 3.960 0.672 0.000 0.251 576 G HA3 -0.256 4.108 3.960 0.672 0.000 0.251 576 G C 0.570 175.435 174.900 -0.059 0.000 0.998 576 G CA 0.532 45.640 45.100 0.012 0.000 0.621 576 G HN 1.333 nan 8.290 nan 0.000 0.524 577 L N 0.893 122.031 121.223 -0.142 0.000 2.395 577 L HA 0.567 5.311 4.340 0.672 0.000 0.269 577 L C 0.332 176.996 176.870 -0.344 0.000 1.133 577 L CA -0.340 54.311 54.840 -0.315 0.000 0.812 577 L CB 0.942 42.717 42.059 -0.475 0.000 1.125 577 L HN 0.187 nan 8.230 nan 0.000 0.452 578 E N 2.608 122.534 120.200 -0.456 0.000 2.155 578 E HA 0.346 5.099 4.350 0.672 0.000 0.264 578 E C -1.454 174.855 176.600 -0.485 0.000 0.886 578 E CA -0.370 55.837 56.400 -0.322 0.000 0.752 578 E CB 1.456 31.060 29.700 -0.160 0.000 1.133 578 E HN 0.282 nan 8.360 nan 0.000 0.414 579 F N 2.017 121.943 119.950 -0.041 0.000 2.291 579 F HA 0.096 5.025 4.527 0.669 0.000 0.368 579 F C 1.489 177.324 175.800 0.058 0.000 1.085 579 F CA -0.512 57.486 58.000 -0.004 0.000 1.165 579 F CB 0.983 39.963 39.000 -0.034 0.000 1.429 579 F HN 0.413 nan 8.300 nan 0.000 0.503 580 S N 1.039 116.834 115.700 0.158 0.000 2.507 580 S HA 0.185 5.059 4.470 0.672 0.000 0.235 580 S C 0.823 175.538 174.600 0.192 0.000 0.988 580 S CA 0.315 58.602 58.200 0.147 0.000 0.944 580 S CB -0.001 63.260 63.200 0.101 0.000 0.762 580 S HN 0.486 nan 8.310 nan 0.000 0.526 581 A N 0.920 123.905 122.820 0.276 0.000 2.466 581 A HA 0.581 5.304 4.320 0.672 0.000 0.291 581 A C -0.094 177.720 177.584 0.384 0.000 1.234 581 A CA -0.643 51.589 52.037 0.325 0.000 0.752 581 A CB 0.236 19.458 19.000 0.370 0.000 1.153 581 A HN 0.964 nan 8.150 nan 0.000 0.458 582 C N 0.773 120.244 119.300 0.286 0.000 3.236 582 C HA 0.464 5.327 4.460 0.672 0.000 0.208 582 C C -2.593 172.525 174.990 0.214 0.000 1.879 582 C CA -1.865 57.297 59.018 0.240 0.000 1.262 582 C CB -0.262 27.663 27.740 0.309 0.000 2.186 582 C HN 0.575 nan 8.230 nan 0.000 0.552 583 P HA 0.202 nan 4.420 nan 0.000 0.262 583 P C -0.579 176.708 177.300 -0.021 0.000 1.182 583 P CA 1.178 64.208 63.100 -0.116 0.000 0.761 583 P CB 0.303 31.910 31.700 -0.156 0.000 0.795 584 F N 0.253 120.124 119.950 -0.132 0.000 2.588 584 F HA 0.781 5.713 4.527 0.674 0.000 0.314 584 F C -0.523 175.188 175.800 -0.149 0.000 1.069 584 F CA -1.220 56.712 58.000 -0.114 0.000 0.931 584 F CB 1.655 40.458 39.000 -0.329 0.000 1.260 584 F HN 0.398 nan 8.300 nan 0.000 0.465 585 S N 0.186 115.964 115.700 0.131 0.000 2.579 585 S HA 0.952 5.826 4.470 0.672 0.000 0.272 585 S C -0.703 173.848 174.600 -0.081 0.000 1.141 585 S CA -0.184 58.026 58.200 0.017 0.000 0.843 585 S CB 1.528 64.819 63.200 0.151 0.000 1.122 585 S HN 1.443 nan 8.310 nan 0.000 0.468 586 G N -0.075 108.640 108.800 -0.142 0.000 3.324 586 G HA2 0.729 5.092 3.960 0.672 0.000 0.188 586 G HA3 0.729 5.092 3.960 0.672 0.000 0.188 586 G C -1.555 173.351 174.900 0.010 0.000 1.384 586 G CA -0.193 44.757 45.100 -0.250 0.000 0.841 586 G HN 1.223 nan 8.290 nan 0.000 0.758 587 W N -1.440 119.855 121.300 -0.008 0.000 3.137 587 W HA 0.781 5.844 4.660 0.671 0.000 0.324 587 W C -1.603 174.913 176.519 -0.004 0.000 1.253 587 W CA -2.285 55.073 57.345 0.021 0.000 1.183 587 W CB 0.299 29.816 29.460 0.095 0.000 1.424 587 W HN 0.464 nan 8.180 nan 0.000 0.566 588 Y N 2.643 123.143 120.300 0.334 0.000 2.397 588 Y HA 0.264 5.217 4.550 0.672 0.000 0.335 588 Y C 0.931 176.902 175.900 0.118 0.000 1.213 588 Y CA -0.387 57.787 58.100 0.123 0.000 1.391 588 Y CB 1.108 39.535 38.460 -0.056 0.000 1.293 588 Y HN 0.433 nan 8.280 nan 0.000 0.557 589 M N 2.538 122.290 119.600 0.253 0.000 2.205 589 M HA 0.335 5.218 4.480 0.672 0.000 0.344 589 M C 1.088 177.390 176.300 0.003 0.000 1.085 589 M CA -0.118 55.259 55.300 0.129 0.000 1.001 589 M CB 1.299 33.951 32.600 0.087 0.000 1.626 589 M HN 0.884 nan 8.290 nan 0.000 0.442 590 G N 1.794 110.554 108.800 -0.067 0.000 2.624 590 G HA2 -0.359 4.004 3.960 0.672 0.000 0.221 590 G HA3 -0.359 4.004 3.960 0.672 0.000 0.221 590 G C 1.160 175.912 174.900 -0.247 0.000 1.169 590 G CA 2.017 46.999 45.100 -0.197 0.000 0.771 590 G HN 0.893 nan 8.290 nan 0.000 0.598 591 T N -0.836 113.613 114.554 -0.174 0.000 2.849 591 T HA -0.076 4.677 4.350 0.672 0.000 0.270 591 T C 1.950 176.491 174.700 -0.265 0.000 1.066 591 T CA 1.750 63.706 62.100 -0.240 0.000 1.130 591 T CB -0.361 68.336 68.868 -0.284 0.000 0.864 591 T HN 0.564 nan 8.240 nan 0.000 0.481 592 E N 0.865 120.931 120.200 -0.224 0.000 2.118 592 E HA -0.074 4.679 4.350 0.672 0.000 0.195 592 E C 2.054 178.400 176.600 -0.424 0.000 0.992 592 E CA 1.523 57.803 56.400 -0.201 0.000 0.804 592 E CB -0.320 29.402 29.700 0.036 0.000 0.741 592 E HN 0.632 nan 8.360 nan 0.000 0.458 593 I N -0.065 120.079 120.570 -0.709 0.000 2.364 593 I HA -0.024 4.549 4.170 0.672 0.000 0.241 593 I C 2.602 178.133 176.117 -0.976 0.000 1.082 593 I CA 0.799 61.373 61.300 -1.209 0.000 1.401 593 I CB -0.526 36.520 38.000 -1.590 0.000 1.126 593 I HN 0.083 nan 8.210 nan 0.000 0.429 594 G N 0.786 109.224 108.800 -0.604 0.000 2.422 594 G HA2 -0.140 4.223 3.960 0.672 0.000 0.218 594 G HA3 -0.140 4.223 3.960 0.672 0.000 0.218 594 G C 1.611 176.443 174.900 -0.112 0.000 1.146 594 G CA 1.118 46.077 45.100 -0.235 0.000 0.769 594 G HN 0.220 nan 8.290 nan 0.000 0.547 595 V N 0.172 119.973 119.914 -0.189 0.000 2.403 595 V HA 0.064 4.587 4.120 0.672 0.000 0.239 595 V C 2.823 178.847 176.094 -0.115 0.000 1.041 595 V CA 1.061 63.282 62.300 -0.132 0.000 1.051 595 V CB -0.287 31.429 31.823 -0.179 0.000 0.704 595 V HN 0.121 nan 8.190 nan 0.000 0.472 596 R N 0.683 121.080 120.500 -0.171 0.000 2.052 596 R HA -0.020 4.723 4.340 0.672 0.000 0.226 596 R C 1.977 178.222 176.300 -0.092 0.000 1.145 596 R CA 1.470 57.493 56.100 -0.129 0.000 0.952 596 R CB -1.131 29.080 30.300 -0.148 0.000 0.847 596 R HN 0.480 nan 8.270 nan 0.000 0.431 597 D N 0.119 120.381 120.400 -0.230 0.000 2.144 597 D HA -0.145 4.899 4.640 0.672 0.000 0.199 597 D C 2.030 178.351 176.300 0.034 0.000 0.984 597 D CA 1.233 55.110 54.000 -0.205 0.000 0.834 597 D CB -0.194 40.129 40.800 -0.794 0.000 0.955 597 D HN 0.370 nan 8.370 nan 0.000 0.465 598 Y N -0.293 119.905 120.300 -0.169 0.000 2.347 598 Y HA -0.035 4.918 4.550 0.672 0.000 0.294 598 Y C 2.343 178.287 175.900 0.072 0.000 1.117 598 Y CA 0.214 58.299 58.100 -0.025 0.000 1.184 598 Y CB 0.352 38.765 38.460 -0.080 0.000 1.047 598 Y HN 0.017 nan 8.280 nan 0.000 0.546 599 C N -0.830 118.582 119.300 0.186 0.000 2.912 599 C HA 0.136 4.999 4.460 0.672 0.000 0.274 599 C C 0.222 175.263 174.990 0.086 0.000 1.248 599 C CA -0.692 58.402 59.018 0.126 0.000 1.694 599 C CB -0.775 27.014 27.740 0.081 0.000 2.024 599 C HN 0.244 nan 8.230 nan 0.000 0.605 600 D N 1.734 122.178 120.400 0.073 0.000 2.533 600 D HA -0.026 5.017 4.640 0.672 0.000 0.236 600 D C 0.994 177.337 176.300 0.072 0.000 1.137 600 D CA 0.536 54.567 54.000 0.051 0.000 0.867 600 D CB 0.321 41.150 40.800 0.049 0.000 1.170 600 D HN 0.245 nan 8.370 nan 0.000 0.474 601 N N 1.064 119.794 118.700 0.051 0.000 2.137 601 N HA -0.214 4.930 4.740 0.672 0.000 0.190 601 N C 1.221 176.763 175.510 0.054 0.000 1.017 601 N CA 1.638 54.721 53.050 0.054 0.000 0.859 601 N CB 0.105 38.616 38.487 0.041 0.000 1.002 601 N HN 0.282 nan 8.380 nan 0.000 0.428 602 S N -1.075 114.655 115.700 0.051 0.000 2.671 602 S HA 0.244 5.118 4.470 0.672 0.000 0.220 602 S C 0.872 175.509 174.600 0.062 0.000 0.951 602 S CA -0.494 57.735 58.200 0.047 0.000 0.932 602 S CB 0.101 63.327 63.200 0.044 0.000 0.777 602 S HN 0.087 nan 8.310 nan 0.000 0.508 603 R N 0.133 120.689 120.500 0.092 0.000 2.769 603 R HA 0.387 5.131 4.340 0.672 0.000 0.117 603 R C 0.621 176.997 176.300 0.127 0.000 1.152 603 R CA -0.541 55.650 56.100 0.152 0.000 0.887 603 R CB -1.125 29.316 30.300 0.235 0.000 1.099 603 R HN 0.303 nan 8.270 nan 0.000 0.398 604 Y N 1.661 122.067 120.300 0.176 0.000 2.571 604 Y HA -0.073 4.880 4.550 0.670 0.000 0.294 604 Y C 0.571 176.537 175.900 0.108 0.000 1.141 604 Y CA 0.720 58.918 58.100 0.162 0.000 1.308 604 Y CB -0.565 38.054 38.460 0.264 0.000 1.002 604 Y HN 0.490 nan 8.280 nan 0.000 0.551 605 N N 1.066 119.895 118.700 0.215 0.000 2.691 605 N HA -0.237 4.906 4.740 0.672 0.000 0.277 605 N C 0.386 175.981 175.510 0.143 0.000 1.029 605 N CA 0.830 53.968 53.050 0.146 0.000 0.798 605 N CB -1.108 37.436 38.487 0.095 0.000 0.922 605 N HN 0.655 nan 8.380 nan 0.000 0.562 606 I N -2.554 118.110 120.570 0.158 0.000 3.883 606 I HA 0.101 4.675 4.170 0.672 0.000 0.326 606 I C 1.585 177.789 176.117 0.145 0.000 1.283 606 I CA -0.465 60.909 61.300 0.123 0.000 1.161 606 I CB -0.103 37.934 38.000 0.062 0.000 1.012 606 I HN 0.194 nan 8.210 nan 0.000 0.421 607 L N 1.400 122.727 121.223 0.173 0.000 1.978 607 L HA -0.242 4.501 4.340 0.672 0.000 0.218 607 L C 2.698 179.752 176.870 0.306 0.000 1.075 607 L CA 2.106 57.086 54.840 0.233 0.000 0.767 607 L CB -0.580 41.600 42.059 0.202 0.000 0.890 607 L HN 0.373 nan 8.230 nan 0.000 0.434 608 E N -0.250 120.120 120.200 0.283 0.000 2.049 608 E HA -0.274 4.479 4.350 0.672 0.000 0.198 608 E C 1.999 178.637 176.600 0.064 0.000 1.007 608 E CA 1.800 58.310 56.400 0.183 0.000 0.809 608 E CB -0.127 29.636 29.700 0.105 0.000 0.749 608 E HN 0.576 nan 8.360 nan 0.000 0.450 609 E N 0.350 120.585 120.200 0.059 0.000 2.049 609 E HA -0.209 4.544 4.350 0.672 0.000 0.198 609 E C 2.240 178.845 176.600 0.007 0.000 1.007 609 E CA 1.636 58.041 56.400 0.008 0.000 0.809 609 E CB -0.206 29.506 29.700 0.020 0.000 0.749 609 E HN 0.086 nan 8.360 nan 0.000 0.450 610 V N 1.476 121.458 119.914 0.113 0.000 2.343 610 V HA -0.273 4.250 4.120 0.672 0.000 0.247 610 V C 2.365 178.558 176.094 0.164 0.000 1.051 610 V CA 1.771 64.212 62.300 0.234 0.000 1.036 610 V CB -0.850 31.208 31.823 0.391 0.000 0.654 610 V HN 0.361 nan 8.190 nan 0.000 0.451 611 A N -0.029 122.891 122.820 0.168 0.000 1.877 611 A HA -0.252 4.471 4.320 0.672 0.000 0.216 611 A C 2.307 179.836 177.584 -0.092 0.000 1.186 611 A CA 2.073 54.187 52.037 0.129 0.000 0.620 611 A CB -0.474 18.649 19.000 0.205 0.000 0.822 611 A HN 0.537 nan 8.150 nan 0.000 0.443 612 K N -0.161 120.141 120.400 -0.164 0.000 2.063 612 K HA -0.161 4.563 4.320 0.672 0.000 0.208 612 K C 1.909 178.307 176.600 -0.335 0.000 1.048 612 K CA 1.760 57.904 56.287 -0.238 0.000 0.928 612 K CB -0.202 32.175 32.500 -0.205 0.000 0.713 612 K HN 0.415 nan 8.250 nan 0.000 0.442 613 K N 0.125 120.239 120.400 -0.476 0.000 2.442 613 K HA -0.004 4.719 4.320 0.672 0.000 0.198 613 K C 1.754 177.743 176.600 -1.019 0.000 1.042 613 K CA 0.817 56.542 56.287 -0.936 0.000 0.958 613 K CB 0.080 31.669 32.500 -1.519 0.000 0.766 613 K HN 0.190 nan 8.250 nan 0.000 0.474 614 M N -0.017 119.275 119.600 -0.515 0.000 2.509 614 M HA -0.012 4.871 4.480 0.672 0.000 0.250 614 M C -0.303 175.861 176.300 -0.225 0.000 1.132 614 M CA 0.241 55.369 55.300 -0.286 0.000 1.080 614 M CB 0.062 32.668 32.600 0.009 0.000 1.408 614 M HN 0.024 nan 8.290 nan 0.000 0.484 615 D N 2.154 122.410 120.400 -0.239 0.000 2.828 615 D HA -0.129 4.914 4.640 0.672 0.000 0.241 615 D C -1.524 174.705 176.300 -0.118 0.000 1.142 615 D CA 0.383 54.272 54.000 -0.185 0.000 0.755 615 D CB -0.671 40.020 40.800 -0.183 0.000 1.014 615 D HN 0.205 nan 8.370 nan 0.000 0.420 616 L N -0.882 120.280 121.223 -0.102 0.000 2.319 616 L HA 0.667 5.410 4.340 0.672 0.000 0.267 616 L C 0.384 177.187 176.870 -0.112 0.000 1.011 616 L CA -1.240 53.574 54.840 -0.044 0.000 0.818 616 L CB 0.744 42.843 42.059 0.066 0.000 1.316 616 L HN -0.120 nan 8.230 nan 0.000 0.432 617 D N 1.169 121.533 120.400 -0.060 0.000 2.346 617 D HA 0.133 5.176 4.640 0.672 0.000 0.267 617 D C 0.416 176.588 176.300 -0.214 0.000 1.320 617 D CA 0.594 54.535 54.000 -0.099 0.000 0.951 617 D CB 0.437 41.228 40.800 -0.015 0.000 1.079 617 D HN 0.590 nan 8.370 nan 0.000 0.509 618 M N 2.702 122.007 119.600 -0.491 0.000 2.505 618 M HA 0.126 5.009 4.480 0.672 0.000 0.230 618 M C 1.672 177.745 176.300 -0.379 0.000 1.153 618 M CA -0.053 54.639 55.300 -1.014 0.000 0.997 618 M CB 0.361 32.207 32.600 -1.258 0.000 1.606 618 M HN 0.248 nan 8.290 nan 0.000 0.481 619 R N 1.667 122.071 120.500 -0.160 0.000 2.073 619 R HA -0.030 4.714 4.340 0.672 0.000 0.229 619 R C 0.196 176.529 176.300 0.055 0.000 1.120 619 R CA 0.954 57.026 56.100 -0.046 0.000 0.967 619 R CB -0.039 30.240 30.300 -0.036 0.000 0.862 619 R HN 0.368 nan 8.270 nan 0.000 0.436 620 K N -0.024 120.447 120.400 0.118 0.000 2.324 620 K HA 0.249 4.972 4.320 0.672 0.000 0.253 620 K C 0.490 177.253 176.600 0.271 0.000 0.932 620 K CA -0.404 55.979 56.287 0.159 0.000 0.799 620 K CB 1.909 34.470 32.500 0.101 0.000 1.154 620 K HN -0.149 nan 8.250 nan 0.000 0.425 621 T N -1.819 112.862 114.554 0.211 0.000 2.881 621 T HA -0.207 4.547 4.350 0.672 0.000 0.270 621 T C 1.768 176.505 174.700 0.061 0.000 1.068 621 T CA 1.569 63.749 62.100 0.134 0.000 1.131 621 T CB -0.511 68.387 68.868 0.049 0.000 0.871 621 T HN 0.632 nan 8.240 nan 0.000 0.479 622 S N 1.924 117.669 115.700 0.075 0.000 2.547 622 S HA -0.047 4.827 4.470 0.672 0.000 0.235 622 S C 2.067 176.707 174.600 0.066 0.000 0.980 622 S CA 0.748 58.977 58.200 0.050 0.000 0.941 622 S CB -0.817 62.410 63.200 0.045 0.000 0.763 622 S HN 0.782 nan 8.310 nan 0.000 0.532 623 S N 1.592 117.366 115.700 0.123 0.000 2.528 623 S HA 0.249 5.123 4.470 0.672 0.000 0.219 623 S C 0.929 175.603 174.600 0.123 0.000 0.985 623 S CA 0.068 58.353 58.200 0.141 0.000 0.914 623 S CB -0.937 62.388 63.200 0.207 0.000 0.776 623 S HN 0.611 nan 8.310 nan 0.000 0.526 624 L N 0.955 122.208 121.223 0.050 0.000 3.717 624 L HA -0.171 4.572 4.340 0.672 0.000 0.414 624 L C 1.588 178.437 176.870 -0.035 0.000 1.228 624 L CA 0.678 55.483 54.840 -0.059 0.000 0.918 624 L CB -2.549 39.498 42.059 -0.020 0.000 1.865 624 L HN 0.728 nan 8.230 nan 0.000 0.922 625 W N -0.099 121.220 121.300 0.031 0.000 2.374 625 W HA -0.127 4.936 4.660 0.672 0.000 0.288 625 W C 1.728 178.278 176.519 0.052 0.000 1.218 625 W CA 1.187 58.556 57.345 0.040 0.000 1.245 625 W CB -0.700 28.776 29.460 0.027 0.000 1.126 625 W HN 0.279 nan 8.180 nan 0.000 0.545 626 K N 1.029 120.954 120.400 -0.793 0.000 2.057 626 K HA -0.163 4.560 4.320 0.672 0.000 0.207 626 K C 1.498 177.968 176.600 -0.215 0.000 1.049 626 K CA 2.332 58.227 56.287 -0.653 0.000 0.931 626 K CB -0.287 31.666 32.500 -0.911 0.000 0.714 626 K HN 0.043 nan 8.250 nan 0.000 0.440 627 D N 0.464 120.756 120.400 -0.179 0.000 2.144 627 D HA -0.127 4.916 4.640 0.672 0.000 0.200 627 D C 1.983 178.292 176.300 0.014 0.000 0.978 627 D CA 0.957 54.914 54.000 -0.072 0.000 0.833 627 D CB 0.033 40.793 40.800 -0.067 0.000 0.961 627 D HN 0.196 nan 8.370 nan 0.000 0.470 628 Q N 0.342 120.178 119.800 0.060 0.000 2.016 628 Q HA -0.072 4.671 4.340 0.672 0.000 0.200 628 Q C 2.363 178.468 176.000 0.176 0.000 0.978 628 Q CA 1.326 57.204 55.803 0.126 0.000 0.833 628 Q CB -0.236 28.600 28.738 0.163 0.000 0.895 628 Q HN 0.296 nan 8.270 nan 0.000 0.427 629 A N 1.121 124.069 122.820 0.214 0.000 1.908 629 A HA -0.197 4.526 4.320 0.672 0.000 0.218 629 A C 2.093 179.808 177.584 0.218 0.000 1.181 629 A CA 1.242 53.445 52.037 0.277 0.000 0.627 629 A CB -0.696 18.501 19.000 0.328 0.000 0.818 629 A HN 0.326 nan 8.150 nan 0.000 0.445 630 L N 0.111 121.410 121.223 0.126 0.000 1.989 630 L HA -0.158 4.585 4.340 0.672 0.000 0.211 630 L C 2.448 179.366 176.870 0.080 0.000 1.071 630 L CA 2.214 57.104 54.840 0.083 0.000 0.749 630 L CB -0.658 41.406 42.059 0.008 0.000 0.890 630 L HN 0.182 nan 8.230 nan 0.000 0.431 631 V N -0.076 119.881 119.914 0.073 0.000 2.282 631 V HA -0.296 4.228 4.120 0.672 0.000 0.249 631 V C 2.669 178.803 176.094 0.066 0.000 1.057 631 V CA 1.979 64.318 62.300 0.064 0.000 1.032 631 V CB -0.851 31.014 31.823 0.070 0.000 0.645 631 V HN 0.481 nan 8.190 nan 0.000 0.447 632 E N -0.016 120.256 120.200 0.121 0.000 2.077 632 E HA -0.169 4.585 4.350 0.672 0.000 0.193 632 E C 2.147 178.774 176.600 0.046 0.000 0.989 632 E CA 1.404 57.880 56.400 0.125 0.000 0.800 632 E CB -0.368 29.485 29.700 0.256 0.000 0.746 632 E HN 0.605 nan 8.360 nan 0.000 0.452 633 I N 1.119 121.781 120.570 0.153 0.000 2.286 633 I HA -0.271 4.303 4.170 0.672 0.000 0.248 633 I C 1.586 177.750 176.117 0.078 0.000 1.115 633 I CA 1.061 62.485 61.300 0.206 0.000 1.392 633 I CB -0.293 37.902 38.000 0.325 0.000 1.065 633 I HN 0.045 nan 8.210 nan 0.000 0.418 634 N N 0.619 119.335 118.700 0.027 0.000 2.409 634 N HA 0.017 5.160 4.740 0.672 0.000 0.179 634 N C 1.814 177.285 175.510 -0.066 0.000 1.032 634 N CA 0.735 53.770 53.050 -0.025 0.000 0.898 634 N CB 0.043 38.515 38.487 -0.024 0.000 0.971 634 N HN 0.283 nan 8.380 nan 0.000 0.441 635 I N 0.125 120.623 120.570 -0.120 0.000 2.353 635 I HA -0.141 4.432 4.170 0.672 0.000 0.248 635 I C 2.123 178.059 176.117 -0.302 0.000 1.119 635 I CA 0.490 61.662 61.300 -0.213 0.000 1.417 635 I CB -0.105 37.706 38.000 -0.315 0.000 1.078 635 I HN 0.155 nan 8.210 nan 0.000 0.421 636 A N 0.266 122.851 122.820 -0.393 0.000 1.898 636 A HA -0.120 4.603 4.320 0.672 0.000 0.216 636 A C 2.394 179.950 177.584 -0.046 0.000 1.181 636 A CA 1.321 53.130 52.037 -0.382 0.000 0.620 636 A CB -0.812 17.741 19.000 -0.744 0.000 0.819 636 A HN 0.206 nan 8.150 nan 0.000 0.442 637 V N 0.203 120.113 119.914 -0.006 0.000 2.261 637 V HA -0.267 4.256 4.120 0.672 0.000 0.246 637 V C 2.594 178.687 176.094 -0.002 0.000 1.047 637 V CA 2.077 64.393 62.300 0.026 0.000 1.015 637 V CB -0.766 30.980 31.823 -0.129 0.000 0.642 637 V HN 0.574 nan 8.190 nan 0.000 0.446 638 L N -1.351 119.838 121.223 -0.057 0.000 2.046 638 L HA -0.221 4.523 4.340 0.672 0.000 0.208 638 L C 2.490 179.383 176.870 0.039 0.000 1.077 638 L CA 2.005 56.826 54.840 -0.033 0.000 0.747 638 L CB -0.739 41.298 42.059 -0.036 0.000 0.896 638 L HN 0.434 nan 8.230 nan 0.000 0.432 639 Y N 0.650 120.895 120.300 -0.092 0.000 2.145 639 Y HA -0.280 4.673 4.550 0.673 0.000 0.286 639 Y C 2.768 178.656 175.900 -0.021 0.000 1.145 639 Y CA 1.749 59.790 58.100 -0.100 0.000 1.148 639 Y CB -0.363 37.965 38.460 -0.221 0.000 0.981 639 Y HN 0.067 nan 8.280 nan 0.000 0.507 640 S N 0.242 115.874 115.700 -0.114 0.000 2.348 640 S HA -0.177 4.697 4.470 0.672 0.000 0.221 640 S C 1.816 176.377 174.600 -0.066 0.000 1.033 640 S CA 1.544 59.667 58.200 -0.128 0.000 1.010 640 S CB -0.841 62.417 63.200 0.096 0.000 0.891 640 S HN 0.433 nan 8.310 nan 0.000 0.442 641 F N 2.113 121.990 119.950 -0.122 0.000 2.095 641 F HA -0.134 4.796 4.527 0.671 0.000 0.298 641 F C 2.681 178.410 175.800 -0.118 0.000 1.104 641 F CA 1.227 59.178 58.000 -0.082 0.000 1.232 641 F CB -0.721 38.255 39.000 -0.040 0.000 0.987 641 F HN 0.247 nan 8.300 nan 0.000 0.475 642 Q N -0.905 118.919 119.800 0.040 0.000 2.167 642 Q HA -0.137 4.607 4.340 0.672 0.000 0.202 642 Q C 2.312 178.227 176.000 -0.142 0.000 0.970 642 Q CA 1.585 57.357 55.803 -0.051 0.000 0.855 642 Q CB -0.347 28.358 28.738 -0.055 0.000 0.911 642 Q HN 0.297 nan 8.270 nan 0.000 0.438 643 S N 1.212 116.751 115.700 -0.268 0.000 2.371 643 S HA -0.095 4.778 4.470 0.672 0.000 0.224 643 S C 0.993 175.480 174.600 -0.188 0.000 1.029 643 S CA 1.133 59.151 58.200 -0.305 0.000 0.978 643 S CB -0.049 62.834 63.200 -0.529 0.000 0.833 643 S HN 0.330 nan 8.310 nan 0.000 0.466 644 D N 0.864 121.158 120.400 -0.176 0.000 2.336 644 D HA 0.139 5.182 4.640 0.672 0.000 0.229 644 D C -0.015 176.214 176.300 -0.119 0.000 1.061 644 D CA 0.167 54.079 54.000 -0.146 0.000 0.875 644 D CB -0.147 40.544 40.800 -0.182 0.000 0.904 644 D HN 0.311 nan 8.370 nan 0.000 0.525 645 K N -0.637 119.701 120.400 -0.102 0.000 3.125 645 K HA -0.132 4.592 4.320 0.672 0.000 0.268 645 K C -0.888 175.671 176.600 -0.069 0.000 1.078 645 K CA 0.091 56.331 56.287 -0.078 0.000 0.775 645 K CB -1.699 30.758 32.500 -0.071 0.000 1.253 645 K HN 0.027 nan 8.250 nan 0.000 0.486 646 V N 1.269 121.150 119.914 -0.055 0.000 2.384 646 V HA 0.145 4.668 4.120 0.672 0.000 0.287 646 V C 0.816 176.971 176.094 0.102 0.000 1.020 646 V CA -0.722 61.570 62.300 -0.013 0.000 0.850 646 V CB 1.816 33.551 31.823 -0.146 0.000 0.987 646 V HN 0.253 nan 8.190 nan 0.000 0.436 647 T N 6.460 121.031 114.554 0.028 0.000 2.923 647 T HA 0.325 5.078 4.350 0.672 0.000 0.304 647 T C -0.230 174.517 174.700 0.077 0.000 1.044 647 T CA 1.041 63.087 62.100 -0.090 0.000 1.141 647 T CB -0.017 68.657 68.868 -0.322 0.000 1.023 647 T HN 0.601 nan 8.240 nan 0.000 0.533 648 I N 2.333 122.891 120.570 -0.020 0.000 2.800 648 I HA 0.525 5.099 4.170 0.672 0.000 0.294 648 I C -1.617 174.524 176.117 0.039 0.000 1.538 648 I CA -0.852 60.495 61.300 0.078 0.000 1.010 648 I CB 1.707 39.715 38.000 0.012 0.000 1.381 648 I HN 0.460 nan 8.210 nan 0.000 0.462 649 V N 5.552 125.548 119.914 0.135 0.000 2.656 649 V HA 0.515 5.038 4.120 0.672 0.000 0.307 649 V C -1.095 175.047 176.094 0.079 0.000 1.051 649 V CA -0.236 62.138 62.300 0.124 0.000 0.893 649 V CB 2.290 34.267 31.823 0.256 0.000 0.999 649 V HN 0.868 nan 8.190 nan 0.000 0.426 650 D N 3.712 124.135 120.400 0.038 0.000 2.354 650 D HA 0.213 5.256 4.640 0.672 0.000 0.247 650 D C 1.278 177.565 176.300 -0.022 0.000 1.138 650 D CA 0.010 54.012 54.000 0.003 0.000 0.958 650 D CB 0.513 41.281 40.800 -0.055 0.000 1.144 650 D HN 0.737 nan 8.370 nan 0.000 0.458 651 H N 0.146 119.141 119.070 -0.126 0.000 2.457 651 H HA -0.168 4.791 4.556 0.672 0.000 0.297 651 H C 0.967 176.191 175.328 -0.172 0.000 1.092 651 H CA 1.373 57.313 56.048 -0.180 0.000 1.309 651 H CB -0.596 29.000 29.762 -0.277 0.000 1.382 651 H HN 0.525 nan 8.280 nan 0.000 0.535 652 H N 0.863 119.737 119.070 -0.327 0.000 2.276 652 H HA -0.085 4.874 4.556 0.672 0.000 0.301 652 H C 2.576 177.881 175.328 -0.039 0.000 1.073 652 H CA 1.508 57.456 56.048 -0.167 0.000 1.311 652 H CB -0.326 29.300 29.762 -0.227 0.000 1.379 652 H HN 0.419 nan 8.280 nan 0.000 0.494 653 S N 0.682 116.432 115.700 0.084 0.000 2.359 653 S HA -0.168 4.706 4.470 0.672 0.000 0.224 653 S C 2.445 177.111 174.600 0.110 0.000 1.035 653 S CA 1.465 59.717 58.200 0.086 0.000 1.018 653 S CB -0.372 62.870 63.200 0.071 0.000 0.876 653 S HN 0.467 nan 8.310 nan 0.000 0.448 654 A N 0.900 123.786 122.820 0.110 0.000 1.902 654 A HA -0.077 4.646 4.320 0.672 0.000 0.217 654 A C 2.517 180.195 177.584 0.157 0.000 1.181 654 A CA 2.468 54.589 52.037 0.140 0.000 0.623 654 A CB -1.684 17.390 19.000 0.123 0.000 0.818 654 A HN 0.818 nan 8.150 nan 0.000 0.443 655 T N -1.887 112.746 114.554 0.132 0.000 2.821 655 T HA -0.134 4.619 4.350 0.672 0.000 0.267 655 T C 1.757 176.583 174.700 0.211 0.000 1.046 655 T CA 1.370 63.572 62.100 0.169 0.000 1.139 655 T CB -0.346 68.594 68.868 0.120 0.000 0.871 655 T HN 0.639 nan 8.240 nan 0.000 0.454 656 E N 1.216 121.514 120.200 0.163 0.000 2.077 656 E HA -0.149 4.604 4.350 0.672 0.000 0.193 656 E C 2.290 178.977 176.600 0.144 0.000 0.989 656 E CA 1.306 57.791 56.400 0.142 0.000 0.800 656 E CB -0.238 29.527 29.700 0.109 0.000 0.746 656 E HN 0.511 nan 8.360 nan 0.000 0.452 657 S N 0.159 115.954 115.700 0.158 0.000 2.368 657 S HA -0.142 4.731 4.470 0.672 0.000 0.225 657 S C 1.479 176.193 174.600 0.191 0.000 1.030 657 S CA 1.074 59.367 58.200 0.155 0.000 0.999 657 S CB -0.449 62.847 63.200 0.159 0.000 0.844 657 S HN 0.391 nan 8.310 nan 0.000 0.459 658 F N 2.367 122.379 119.950 0.104 0.000 2.171 658 F HA -0.100 4.830 4.527 0.672 0.000 0.300 658 F C 1.808 177.699 175.800 0.153 0.000 1.090 658 F CA 0.966 59.044 58.000 0.131 0.000 1.293 658 F CB -0.243 38.816 39.000 0.098 0.000 1.013 658 F HN 0.105 nan 8.300 nan 0.000 0.486 659 I N 0.551 121.177 120.570 0.092 0.000 2.286 659 I HA -0.277 4.296 4.170 0.672 0.000 0.248 659 I C 2.406 178.490 176.117 -0.055 0.000 1.115 659 I CA 1.384 62.684 61.300 0.001 0.000 1.392 659 I CB -1.308 36.748 38.000 0.093 0.000 1.065 659 I HN 0.224 nan 8.210 nan 0.000 0.418 660 K N 0.197 120.599 120.400 0.004 0.000 2.025 660 K HA -0.259 4.464 4.320 0.672 0.000 0.207 660 K C 2.359 178.951 176.600 -0.013 0.000 1.049 660 K CA 1.598 57.890 56.287 0.009 0.000 0.933 660 K CB -0.226 32.303 32.500 0.048 0.000 0.714 660 K HN 0.274 nan 8.250 nan 0.000 0.438 661 H N 0.394 119.391 119.070 -0.122 0.000 2.353 661 H HA -0.077 4.883 4.556 0.673 0.000 0.300 661 H C 2.059 177.256 175.328 -0.217 0.000 1.090 661 H CA 2.240 58.199 56.048 -0.148 0.000 1.327 661 H CB -0.077 29.587 29.762 -0.162 0.000 1.383 661 H HN 0.145 nan 8.280 nan 0.000 0.508 662 M N 0.111 119.446 119.600 -0.443 0.000 2.108 662 M HA -0.185 4.698 4.480 0.672 0.000 0.261 662 M C 1.944 178.182 176.300 -0.103 0.000 1.066 662 M CA 2.165 57.239 55.300 -0.376 0.000 1.107 662 M CB -0.035 32.342 32.600 -0.372 0.000 1.356 662 M HN 0.500 nan 8.290 nan 0.000 0.406 663 E N -0.330 119.805 120.200 -0.108 0.000 2.106 663 E HA -0.163 4.590 4.350 0.672 0.000 0.192 663 E C 1.619 178.204 176.600 -0.024 0.000 0.984 663 E CA 0.933 57.308 56.400 -0.043 0.000 0.806 663 E CB -0.224 29.444 29.700 -0.052 0.000 0.750 663 E HN 0.569 nan 8.360 nan 0.000 0.458 664 N N 1.186 119.838 118.700 -0.080 0.000 2.106 664 N HA -0.136 5.007 4.740 0.672 0.000 0.188 664 N C 1.690 177.136 175.510 -0.106 0.000 1.029 664 N CA 0.876 53.885 53.050 -0.068 0.000 0.848 664 N CB -0.184 38.274 38.487 -0.049 0.000 1.007 664 N HN 0.152 nan 8.380 nan 0.000 0.423 665 E N 0.335 120.389 120.200 -0.244 0.000 2.118 665 E HA -0.149 4.605 4.350 0.672 0.000 0.195 665 E C 1.838 178.318 176.600 -0.199 0.000 0.992 665 E CA 0.791 57.015 56.400 -0.294 0.000 0.804 665 E CB -0.372 29.022 29.700 -0.511 0.000 0.741 665 E HN 0.493 nan 8.360 nan 0.000 0.458 666 Y N 1.205 121.409 120.300 -0.159 0.000 2.242 666 Y HA -0.163 4.791 4.550 0.672 0.000 0.291 666 Y C 2.598 178.462 175.900 -0.061 0.000 1.137 666 Y CA 1.877 59.924 58.100 -0.089 0.000 1.181 666 Y CB -0.007 38.410 38.460 -0.072 0.000 0.989 666 Y HN 0.091 nan 8.280 nan 0.000 0.527 667 R N -1.954 118.590 120.500 0.073 0.000 2.161 667 R HA 0.015 4.759 4.340 0.672 0.000 0.213 667 R C 1.646 177.945 176.300 -0.002 0.000 1.055 667 R CA 1.525 57.647 56.100 0.036 0.000 0.996 667 R CB -1.030 29.286 30.300 0.027 0.000 0.901 667 R HN 0.209 nan 8.270 nan 0.000 0.456 668 C N -0.278 119.007 119.300 -0.026 0.000 2.674 668 C HA 0.346 5.210 4.460 0.672 0.000 0.276 668 C C 2.250 177.208 174.990 -0.054 0.000 1.300 668 C CA -0.122 58.878 59.018 -0.029 0.000 1.732 668 C CB -0.385 27.346 27.740 -0.014 0.000 2.076 668 C HN 0.536 nan 8.230 nan 0.000 0.548 669 R N -0.343 120.098 120.500 -0.098 0.000 2.469 669 R HA 0.260 5.003 4.340 0.672 0.000 0.250 669 R C 1.409 177.616 176.300 -0.154 0.000 0.909 669 R CA 0.933 56.957 56.100 -0.127 0.000 1.050 669 R CB 0.484 30.681 30.300 -0.171 0.000 1.256 669 R HN 0.428 nan 8.270 nan 0.000 0.550 670 G N -0.244 108.456 108.800 -0.167 0.000 2.175 670 G HA2 -0.161 4.203 3.960 0.672 0.000 0.244 670 G HA3 -0.161 4.203 3.960 0.672 0.000 0.244 670 G C 0.157 174.830 174.900 -0.379 0.000 0.982 670 G CA -0.035 44.959 45.100 -0.177 0.000 0.641 670 G HN 0.798 nan 8.290 nan 0.000 0.527 671 G N -2.307 106.110 108.800 -0.639 0.000 2.320 671 G HA2 0.541 4.904 3.960 0.672 0.000 0.297 671 G HA3 0.541 4.904 3.960 0.672 0.000 0.297 671 G C -1.026 173.443 174.900 -0.718 0.000 1.344 671 G CA 0.405 44.828 45.100 -1.129 0.000 0.851 671 G HN 1.805 nan 8.290 nan 0.000 0.567 672 C N 2.197 121.196 119.300 -0.501 0.000 2.982 672 C HA 0.628 5.492 4.460 0.672 0.000 0.372 672 C C -2.531 172.378 174.990 -0.134 0.000 1.061 672 C CA -1.126 57.761 59.018 -0.219 0.000 1.309 672 C CB 0.854 28.506 27.740 -0.147 0.000 1.766 672 C HN 0.683 nan 8.230 nan 0.000 0.504 673 P HA 0.373 nan 4.420 nan 0.000 0.267 673 P C -0.570 176.617 177.300 -0.188 0.000 1.209 673 P CA 0.698 63.398 63.100 -0.666 0.000 0.763 673 P CB 1.009 32.116 31.700 -0.988 0.000 0.816 674 A N 2.829 125.615 122.820 -0.058 0.000 2.455 674 A HA 0.410 5.133 4.320 0.672 0.000 0.300 674 A C -0.961 176.677 177.584 0.089 0.000 1.040 674 A CA -0.577 51.519 52.037 0.098 0.000 0.697 674 A CB 1.317 20.510 19.000 0.323 0.000 1.265 674 A HN 0.449 nan 8.150 nan 0.000 0.407 675 D N 2.031 122.473 120.400 0.071 0.000 2.467 675 D HA 0.125 5.168 4.640 0.672 0.000 0.220 675 D C 0.839 177.270 176.300 0.218 0.000 1.103 675 D CA -0.523 53.553 54.000 0.128 0.000 0.886 675 D CB 0.237 41.072 40.800 0.058 0.000 1.025 675 D HN 0.590 nan 8.370 nan 0.000 0.514 676 W N 3.838 125.175 121.300 0.063 0.000 2.304 676 W HA -0.314 4.750 4.660 0.672 0.000 0.315 676 W C 1.764 178.320 176.519 0.062 0.000 1.233 676 W CA 1.508 58.880 57.345 0.045 0.000 1.261 676 W CB -0.093 29.373 29.460 0.010 0.000 1.150 676 W HN 0.304 nan 8.180 nan 0.000 0.494 677 V N -0.598 119.615 119.914 0.499 0.000 2.380 677 V HA -0.331 4.192 4.120 0.672 0.000 0.251 677 V C 1.585 177.794 176.094 0.191 0.000 1.063 677 V CA 2.164 64.693 62.300 0.381 0.000 1.055 677 V CB -0.993 31.058 31.823 0.381 0.000 0.657 677 V HN 0.336 nan 8.190 nan 0.000 0.455 678 W N -1.331 119.960 121.300 -0.014 0.000 2.630 678 W HA 0.219 5.281 4.660 0.671 0.000 0.271 678 W C 2.190 178.610 176.519 -0.165 0.000 1.244 678 W CA 0.007 57.312 57.345 -0.066 0.000 1.353 678 W CB -0.071 29.371 29.460 -0.029 0.000 1.080 678 W HN 0.083 nan 8.180 nan 0.000 0.594 679 I N -0.070 120.475 120.570 -0.042 0.000 2.252 679 I HA -0.103 4.470 4.170 0.672 0.000 0.245 679 I C 0.714 176.638 176.117 -0.321 0.000 1.102 679 I CA 0.821 61.970 61.300 -0.253 0.000 1.385 679 I CB -1.680 36.096 38.000 -0.373 0.000 1.064 679 I HN -0.420 nan 8.210 nan 0.000 0.414 680 V N 4.123 123.754 119.914 -0.472 0.000 2.485 680 V HA 0.042 4.565 4.120 0.672 0.000 0.287 680 V C -1.852 174.063 176.094 -0.299 0.000 1.022 680 V CA -0.980 61.028 62.300 -0.487 0.000 1.067 680 V CB -0.236 31.061 31.823 -0.877 0.000 0.967 680 V HN 0.147 nan 8.190 nan 0.000 0.479 681 P HA 0.099 nan 4.420 nan 0.000 0.267 681 P C -2.031 175.133 177.300 -0.227 0.000 1.201 681 P CA -0.897 62.072 63.100 -0.217 0.000 0.775 681 P CB -0.019 31.557 31.700 -0.208 0.000 0.854 682 P HA -0.012 nan 4.420 nan 0.000 0.234 682 P C 0.153 177.335 177.300 -0.196 0.000 1.167 682 P CA 1.256 64.231 63.100 -0.207 0.000 0.763 682 P CB -0.096 31.476 31.700 -0.212 0.000 0.835 683 M N -5.974 113.472 119.600 -0.257 0.000 2.575 683 M HA 0.544 5.428 4.480 0.672 0.000 0.284 683 M C -0.289 175.876 176.300 -0.225 0.000 1.253 683 M CA -0.725 54.435 55.300 -0.234 0.000 0.861 683 M CB 1.930 34.364 32.600 -0.276 0.000 1.733 683 M HN -0.396 nan 8.290 nan 0.000 0.462 684 S N 0.586 116.211 115.700 -0.125 0.000 3.533 684 S HA -0.191 4.682 4.470 0.672 0.000 0.347 684 S C 1.148 175.706 174.600 -0.070 0.000 1.101 684 S CA 0.942 59.112 58.200 -0.051 0.000 1.009 684 S CB -1.967 61.275 63.200 0.071 0.000 0.916 684 S HN 1.229 nan 8.310 nan 0.000 0.496 685 G N 2.277 111.008 108.800 -0.116 0.000 2.732 685 G HA2 -0.383 3.980 3.960 0.672 0.000 0.222 685 G HA3 -0.383 3.980 3.960 0.672 0.000 0.222 685 G C 1.454 176.210 174.900 -0.240 0.000 1.203 685 G CA 1.761 46.797 45.100 -0.106 0.000 0.780 685 G HN 1.330 nan 8.290 nan 0.000 0.621 686 S N 0.725 116.015 115.700 -0.683 0.000 2.555 686 S HA 0.049 4.922 4.470 0.672 0.000 0.230 686 S C 2.061 176.631 174.600 -0.050 0.000 0.978 686 S CA 0.972 58.677 58.200 -0.825 0.000 0.934 686 S CB -0.394 62.155 63.200 -1.086 0.000 0.766 686 S HN 0.801 nan 8.310 nan 0.000 0.533 687 I N 0.666 121.247 120.570 0.018 0.000 3.810 687 I HA 0.255 4.829 4.170 0.672 0.000 0.322 687 I C 0.252 176.508 176.117 0.231 0.000 1.288 687 I CA -0.314 61.074 61.300 0.146 0.000 1.143 687 I CB -0.595 37.492 38.000 0.144 0.000 1.012 687 I HN 0.212 nan 8.210 nan 0.000 0.423 688 T N -1.751 112.932 114.554 0.216 0.000 2.855 688 T HA 0.461 5.214 4.350 0.672 0.000 0.281 688 T C -1.577 173.302 174.700 0.297 0.000 1.007 688 T CA -1.932 60.305 62.100 0.228 0.000 1.009 688 T CB 1.969 70.920 68.868 0.138 0.000 0.983 688 T HN -0.105 nan 8.240 nan 0.000 0.455 689 P HA -0.132 nan 4.420 nan 0.000 0.218 689 P C 1.817 179.320 177.300 0.339 0.000 1.148 689 P CA 1.236 64.530 63.100 0.323 0.000 0.822 689 P CB -0.322 31.508 31.700 0.217 0.000 0.784 690 V N -3.520 116.541 119.914 0.244 0.000 2.594 690 V HA -0.213 4.311 4.120 0.672 0.000 0.253 690 V C 2.413 178.597 176.094 0.149 0.000 1.069 690 V CA 1.368 63.778 62.300 0.183 0.000 1.082 690 V CB -2.307 29.548 31.823 0.053 0.000 0.680 690 V HN -0.104 nan 8.190 nan 0.000 0.469 691 F N 1.807 121.747 119.950 -0.016 0.000 2.161 691 F HA -0.185 4.745 4.527 0.672 0.000 0.300 691 F C 2.461 178.380 175.800 0.200 0.000 1.089 691 F CA 2.303 60.301 58.000 -0.004 0.000 1.282 691 F CB -0.275 38.608 39.000 -0.195 0.000 1.010 691 F HN 0.283 nan 8.300 nan 0.000 0.485 692 H N -1.129 118.255 119.070 0.522 0.000 2.539 692 H HA 0.095 5.054 4.556 0.672 0.000 0.267 692 H C 0.326 175.889 175.328 0.390 0.000 0.982 692 H CA 0.212 56.525 56.048 0.443 0.000 1.146 692 H CB -0.137 29.870 29.762 0.409 0.000 1.382 692 H HN 0.248 nan 8.280 nan 0.000 0.577 693 Q N 2.202 122.268 119.800 0.442 0.000 2.360 693 Q HA 0.128 4.871 4.340 0.672 0.000 0.254 693 Q C -0.548 175.677 176.000 0.374 0.000 0.975 693 Q CA -0.354 55.658 55.803 0.348 0.000 0.912 693 Q CB 0.587 29.499 28.738 0.289 0.000 1.212 693 Q HN 0.246 nan 8.270 nan 0.000 0.452 694 E N 3.764 124.125 120.200 0.270 0.000 2.392 694 E HA 0.200 4.953 4.350 0.672 0.000 0.264 694 E C -0.480 176.249 176.600 0.215 0.000 1.024 694 E CA 0.392 56.914 56.400 0.204 0.000 0.903 694 E CB 0.750 30.546 29.700 0.161 0.000 0.963 694 E HN 0.600 nan 8.360 nan 0.000 0.432 695 M N 2.516 122.253 119.600 0.229 0.000 2.501 695 M HA 0.381 5.264 4.480 0.672 0.000 0.293 695 M C -1.056 175.358 176.300 0.191 0.000 1.192 695 M CA -0.643 54.808 55.300 0.251 0.000 0.886 695 M CB 1.830 34.635 32.600 0.342 0.000 1.710 695 M HN 0.226 nan 8.290 nan 0.000 0.457 696 L N 1.974 123.319 121.223 0.203 0.000 2.296 696 L HA 0.503 5.247 4.340 0.672 0.000 0.286 696 L C -0.453 176.495 176.870 0.129 0.000 1.023 696 L CA -0.389 54.571 54.840 0.200 0.000 0.812 696 L CB 1.413 43.646 42.059 0.290 0.000 1.223 696 L HN 0.724 nan 8.230 nan 0.000 0.421 697 N N 2.932 121.705 118.700 0.121 0.000 2.400 697 N HA 0.584 5.727 4.740 0.672 0.000 0.288 697 N C -1.690 173.898 175.510 0.129 0.000 1.024 697 N CA -0.431 52.625 53.050 0.009 0.000 0.894 697 N CB 1.313 39.824 38.487 0.040 0.000 1.173 697 N HN 0.479 nan 8.380 nan 0.000 0.487 698 Y N -0.175 120.141 120.300 0.026 0.000 2.641 698 Y HA 0.366 5.319 4.550 0.672 0.000 0.333 698 Y C -1.279 174.617 175.900 -0.006 0.000 1.174 698 Y CA -1.346 56.763 58.100 0.016 0.000 1.057 698 Y CB 0.692 39.173 38.460 0.035 0.000 1.322 698 Y HN 0.321 nan 8.280 nan 0.000 0.457 699 R N 2.557 123.166 120.500 0.181 0.000 2.294 699 R HA 0.748 5.492 4.340 0.672 0.000 0.319 699 R C -1.818 174.545 176.300 0.105 0.000 0.984 699 R CA -0.439 55.705 56.100 0.074 0.000 0.861 699 R CB 0.663 30.979 30.300 0.026 0.000 1.104 699 R HN 0.869 nan 8.270 nan 0.000 0.451 700 L N 3.388 124.643 121.223 0.053 0.000 2.354 700 L HA 0.523 5.266 4.340 0.672 0.000 0.269 700 L C 0.021 176.888 176.870 -0.006 0.000 1.005 700 L CA -1.047 53.821 54.840 0.047 0.000 0.819 700 L CB 2.340 44.433 42.059 0.056 0.000 1.311 700 L HN 0.770 nan 8.230 nan 0.000 0.423 701 T N -0.876 113.680 114.554 0.003 0.000 2.925 701 T HA 0.609 5.362 4.350 0.672 0.000 0.285 701 T C -2.662 172.052 174.700 0.023 0.000 1.021 701 T CA -2.266 59.823 62.100 -0.018 0.000 1.042 701 T CB 1.665 70.528 68.868 -0.009 0.000 1.037 701 T HN 0.192 nan 8.240 nan 0.000 0.481 702 P HA 0.312 nan 4.420 nan 0.000 0.268 702 P C -0.557 176.627 177.300 -0.194 0.000 1.208 702 P CA -0.153 62.872 63.100 -0.125 0.000 0.777 702 P CB 0.506 32.109 31.700 -0.163 0.000 0.875 703 S N 0.410 115.948 115.700 -0.270 0.000 2.596 703 S HA 0.636 5.509 4.470 0.672 0.000 0.270 703 S C -1.356 173.003 174.600 -0.401 0.000 1.155 703 S CA -0.840 57.179 58.200 -0.301 0.000 0.827 703 S CB 0.747 63.856 63.200 -0.151 0.000 1.130 703 S HN 0.130 nan 8.310 nan 0.000 0.467 704 F N 1.386 121.251 119.950 -0.141 0.000 2.415 704 F HA 0.580 5.510 4.527 0.671 0.000 0.348 704 F C 0.846 176.539 175.800 -0.179 0.000 1.119 704 F CA -0.306 57.611 58.000 -0.139 0.000 1.069 704 F CB 1.310 40.191 39.000 -0.197 0.000 1.124 704 F HN 0.492 nan 8.300 nan 0.000 0.472 705 E N 2.461 122.688 120.200 0.045 0.000 2.281 705 E HA 0.307 5.060 4.350 0.672 0.000 0.262 705 E C -1.057 175.525 176.600 -0.031 0.000 0.933 705 E CA -0.848 55.505 56.400 -0.079 0.000 0.809 705 E CB 1.964 31.647 29.700 -0.029 0.000 1.242 705 E HN 0.508 nan 8.360 nan 0.000 0.418 706 Y N 0.679 120.987 120.300 0.013 0.000 2.298 706 Y HA 0.180 5.133 4.550 0.671 0.000 0.329 706 Y C 1.040 176.927 175.900 -0.022 0.000 1.293 706 Y CA -0.257 57.838 58.100 -0.009 0.000 1.388 706 Y CB 1.082 39.525 38.460 -0.028 0.000 1.309 706 Y HN 0.325 nan 8.280 nan 0.000 0.544 707 Q N 0.375 120.254 119.800 0.132 0.000 2.522 707 Q HA 0.505 5.248 4.340 0.672 0.000 0.285 707 Q C -3.171 172.781 176.000 -0.080 0.000 0.982 707 Q CA -2.321 53.491 55.803 0.015 0.000 0.805 707 Q CB 1.596 30.334 28.738 -0.000 0.000 1.457 707 Q HN 0.286 nan 8.270 nan 0.000 0.394 708 P HA 0.106 nan 4.420 nan 0.000 0.269 708 P C -1.000 176.067 177.300 -0.388 0.000 1.209 708 P CA 0.009 62.977 63.100 -0.220 0.000 0.776 708 P CB 0.378 31.970 31.700 -0.180 0.000 0.876 709 D N 3.859 123.909 120.400 -0.585 0.000 2.455 709 D HA -0.020 5.024 4.640 0.672 0.000 0.241 709 D C -1.030 174.612 176.300 -1.097 0.000 1.138 709 D CA -1.038 52.315 54.000 -1.078 0.000 0.877 709 D CB 0.509 40.242 40.800 -1.777 0.000 1.187 709 D HN 0.271 nan 8.370 nan 0.000 0.451 710 P HA -0.164 nan 4.420 nan 0.000 0.216 710 P C 1.343 178.120 177.300 -0.872 0.000 1.150 710 P CA 1.310 63.804 63.100 -1.010 0.000 0.843 710 P CB -0.170 30.643 31.700 -1.478 0.000 0.787 711 W N 0.607 121.389 121.300 -0.864 0.000 2.721 711 W HA 0.091 5.151 4.660 0.666 0.000 0.245 711 W C 0.898 177.394 176.519 -0.037 0.000 1.276 711 W CA 0.262 57.406 57.345 -0.335 0.000 1.342 711 W CB -1.941 27.456 29.460 -0.104 0.000 1.135 711 W HN -0.130 nan 8.180 nan 0.000 0.654 712 N N 0.047 118.646 118.700 -0.169 0.000 2.214 712 N HA 0.086 5.229 4.740 0.672 0.000 0.214 712 N C 0.410 175.896 175.510 -0.039 0.000 1.132 712 N CA 0.901 53.937 53.050 -0.024 0.000 0.856 712 N CB 0.655 39.073 38.487 -0.114 0.000 1.020 712 N HN 0.218 nan 8.380 nan 0.000 0.509 713 T N -2.065 112.456 114.554 -0.056 0.000 3.074 713 T HA -0.008 4.745 4.350 0.672 0.000 0.258 713 T C 0.098 174.814 174.700 0.027 0.000 0.891 713 T CA -0.290 61.791 62.100 -0.031 0.000 0.867 713 T CB 0.526 69.341 68.868 -0.090 0.000 1.261 713 T HN 0.188 nan 8.240 nan 0.000 0.537 714 H N 3.460 122.485 119.070 -0.076 0.000 2.928 714 H HA 0.348 5.309 4.556 0.676 0.000 0.338 714 H C -0.065 175.234 175.328 -0.049 0.000 1.047 714 H CA -0.194 55.797 56.048 -0.096 0.000 1.435 714 H CB 0.520 30.205 29.762 -0.129 0.000 1.428 714 H HN 0.102 nan 8.280 nan 0.000 0.590 715 V N 3.980 123.555 119.914 -0.564 0.000 2.257 715 V HA 0.266 4.790 4.120 0.672 0.000 0.269 715 V C -0.179 175.549 176.094 -0.609 0.000 1.040 715 V CA -1.161 60.919 62.300 -0.367 0.000 0.813 715 V CB -0.916 30.818 31.823 -0.148 0.000 1.065 715 V HN 0.618 nan 8.190 nan 0.000 0.457 716 W N 0.000 120.969 121.300 -0.551 0.000 2.388 716 W HA 0.000 5.058 4.660 0.664 0.000 0.303 716 W CA 0.000 57.166 57.345 -0.298 0.000 1.226 716 W CB 0.000 29.422 29.460 -0.064 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535