REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1p6k_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.247 176.300 -0.089 0.000 0.893 299 R CA 0.000 56.112 56.100 0.021 0.000 0.921 299 R CB 0.000 30.354 30.300 0.090 0.000 0.687 300 F N 3.885 123.896 119.950 0.101 0.000 2.480 300 F HA 0.581 5.110 4.527 0.004 0.000 0.329 300 F C -0.119 175.725 175.800 0.072 0.000 1.091 300 F CA -0.672 57.397 58.000 0.115 0.000 0.972 300 F CB 1.771 40.808 39.000 0.061 0.000 1.150 300 F HN 0.138 nan 8.300 nan 0.000 0.467 301 L N 4.077 125.421 121.223 0.202 0.000 2.356 301 L HA 0.484 4.827 4.340 0.004 0.000 0.277 301 L C -0.550 176.393 176.870 0.121 0.000 0.996 301 L CA -0.978 53.896 54.840 0.056 0.000 0.822 301 L CB 1.795 43.738 42.059 -0.193 0.000 1.256 301 L HN 0.445 nan 8.230 nan 0.000 0.413 302 K N 3.179 123.631 120.400 0.086 0.000 2.156 302 K HA 0.614 4.937 4.320 0.004 0.000 0.271 302 K C -0.697 175.932 176.600 0.048 0.000 0.995 302 K CA -0.529 55.798 56.287 0.067 0.000 0.890 302 K CB 2.622 35.139 32.500 0.028 0.000 1.073 302 K HN 0.418 nan 8.250 nan 0.000 0.454 303 V N -0.743 119.181 119.914 0.017 0.000 2.656 303 V HA 0.583 4.705 4.120 0.004 0.000 0.307 303 V C -0.472 175.575 176.094 -0.079 0.000 1.051 303 V CA -1.012 61.290 62.300 0.005 0.000 0.893 303 V CB 1.865 33.706 31.823 0.031 0.000 0.999 303 V HN 0.733 nan 8.190 nan 0.000 0.426 304 K N 3.290 123.642 120.400 -0.080 0.000 2.259 304 K HA 0.470 4.793 4.320 0.004 0.000 0.249 304 K C -0.981 175.515 176.600 -0.172 0.000 0.942 304 K CA -0.746 55.407 56.287 -0.223 0.000 0.816 304 K CB 1.970 34.196 32.500 -0.458 0.000 1.155 304 K HN 0.904 nan 8.250 nan 0.000 0.428 305 N N 3.612 122.205 118.700 -0.179 0.000 2.437 305 N HA 0.103 4.846 4.740 0.004 0.000 0.259 305 N C -0.337 175.128 175.510 -0.074 0.000 0.983 305 N CA -0.344 52.705 53.050 -0.002 0.000 0.937 305 N CB 0.490 38.995 38.487 0.028 0.000 1.122 305 N HN 0.652 nan 8.380 nan 0.000 0.499 306 W N 2.075 123.450 121.300 0.126 0.000 2.961 306 W HA 0.107 4.769 4.660 0.003 0.000 0.240 306 W C 1.948 178.519 176.519 0.087 0.000 1.305 306 W CA -0.128 57.285 57.345 0.114 0.000 1.465 306 W CB 0.315 29.864 29.460 0.148 0.000 1.135 306 W HN 0.667 nan 8.180 nan 0.000 0.688 307 E N -0.313 120.009 120.200 0.202 0.000 2.244 307 E HA -0.090 4.262 4.350 0.004 0.000 0.196 307 E C 1.856 178.467 176.600 0.018 0.000 0.939 307 E CA 1.585 58.013 56.400 0.046 0.000 0.884 307 E CB 0.146 29.798 29.700 -0.080 0.000 0.850 307 E HN 0.190 nan 8.360 nan 0.000 0.481 308 T N -2.713 111.848 114.554 0.012 0.000 3.010 308 T HA 0.143 4.495 4.350 0.004 0.000 0.257 308 T C 0.232 174.899 174.700 -0.055 0.000 1.020 308 T CA 0.376 62.465 62.100 -0.018 0.000 0.938 308 T CB 0.294 69.155 68.868 -0.012 0.000 1.049 308 T HN 0.008 nan 8.240 nan 0.000 0.522 309 D N 0.263 120.604 120.400 -0.098 0.000 3.077 309 D HA -0.123 4.520 4.640 0.004 0.000 0.217 309 D C -0.137 176.067 176.300 -0.160 0.000 1.162 309 D CA 0.529 54.425 54.000 -0.172 0.000 0.943 309 D CB -2.005 38.717 40.800 -0.131 0.000 1.122 309 D HN 0.462 nan 8.370 nan 0.000 0.413 310 V N 0.734 120.574 119.914 -0.123 0.000 2.585 310 V HA 0.197 4.319 4.120 0.004 0.000 0.296 310 V C 0.910 176.914 176.094 -0.151 0.000 1.035 310 V CA -0.115 62.116 62.300 -0.115 0.000 1.084 310 V CB 1.616 33.386 31.823 -0.089 0.000 0.953 310 V HN -0.042 nan 8.190 nan 0.000 0.483 311 V N 6.994 126.822 119.914 -0.143 0.000 2.495 311 V HA 0.528 4.651 4.120 0.004 0.000 0.298 311 V C -0.107 175.904 176.094 -0.138 0.000 1.031 311 V CA -0.514 61.697 62.300 -0.148 0.000 0.871 311 V CB 1.684 33.429 31.823 -0.129 0.000 0.988 311 V HN 0.624 nan 8.190 nan 0.000 0.432 312 L N 3.133 124.246 121.223 -0.183 0.000 2.333 312 L HA 0.702 5.045 4.340 0.004 0.000 0.269 312 L C -0.064 176.799 176.870 -0.013 0.000 1.010 312 L CA -0.470 54.246 54.840 -0.208 0.000 0.818 312 L CB 2.491 44.135 42.059 -0.692 0.000 1.306 312 L HN 0.528 nan 8.230 nan 0.000 0.430 313 T N 0.044 114.704 114.554 0.178 0.000 2.779 313 T HA 0.229 4.582 4.350 0.004 0.000 0.280 313 T C -0.899 174.064 174.700 0.437 0.000 0.987 313 T CA -0.451 61.823 62.100 0.290 0.000 0.966 313 T CB 1.424 70.452 68.868 0.267 0.000 0.933 313 T HN 0.438 nan 8.240 nan 0.000 0.442 314 D N 2.070 122.700 120.400 0.384 0.000 2.256 314 D HA 0.278 4.920 4.640 0.004 0.000 0.240 314 D C 0.733 177.156 176.300 0.204 0.000 1.062 314 D CA -0.388 53.769 54.000 0.261 0.000 0.832 314 D CB 1.671 42.637 40.800 0.277 0.000 1.135 314 D HN 0.633 nan 8.370 nan 0.000 0.484 315 T N 0.893 115.454 114.554 0.013 0.000 2.958 315 T HA 0.057 4.409 4.350 0.004 0.000 0.256 315 T C 2.014 176.506 174.700 -0.347 0.000 0.983 315 T CA -0.285 61.674 62.100 -0.236 0.000 0.924 315 T CB 0.034 68.717 68.868 -0.309 0.000 1.136 315 T HN 0.343 nan 8.240 nan 0.000 0.506 316 L N 2.414 123.518 121.223 -0.199 0.000 2.127 316 L HA -0.155 4.187 4.340 0.004 0.000 0.211 316 L C 3.010 179.656 176.870 -0.374 0.000 1.089 316 L CA 2.030 56.752 54.840 -0.197 0.000 0.757 316 L CB -0.509 41.520 42.059 -0.050 0.000 0.899 316 L HN 0.568 nan 8.230 nan 0.000 0.434 317 H N -0.529 118.165 119.070 -0.627 0.000 2.518 317 H HA -0.197 4.361 4.556 0.004 0.000 0.292 317 H C 1.943 176.928 175.328 -0.570 0.000 1.068 317 H CA 1.078 56.429 56.048 -1.161 0.000 1.275 317 H CB -0.761 28.372 29.762 -1.048 0.000 1.375 317 H HN 0.422 nan 8.280 nan 0.000 0.563 318 L N 0.382 121.019 121.223 -0.976 0.000 2.362 318 L HA -0.072 4.270 4.340 0.004 0.000 0.219 318 L C 1.913 178.575 176.870 -0.347 0.000 1.134 318 L CA 1.100 55.558 54.840 -0.637 0.000 0.807 318 L CB -0.161 41.542 42.059 -0.593 0.000 0.927 318 L HN 0.177 nan 8.230 nan 0.000 0.447 319 K N -0.659 119.563 120.400 -0.297 0.000 2.410 319 K HA 0.085 4.408 4.320 0.004 0.000 0.200 319 K C 0.687 177.226 176.600 -0.102 0.000 1.023 319 K CA -0.173 56.016 56.287 -0.163 0.000 1.149 319 K CB 0.521 32.947 32.500 -0.124 0.000 0.859 319 K HN -0.006 nan 8.250 nan 0.000 0.514 320 S N 0.486 116.105 115.700 -0.135 0.000 2.505 320 S HA 0.082 4.555 4.470 0.004 0.000 0.276 320 S C 0.760 175.346 174.600 -0.024 0.000 1.274 320 S CA -0.285 57.893 58.200 -0.036 0.000 1.053 320 S CB 0.855 64.029 63.200 -0.044 0.000 0.919 320 S HN 0.166 nan 8.310 nan 0.000 0.490 321 T N 5.548 120.105 114.554 0.006 0.000 3.111 321 T HA 0.256 4.608 4.350 0.004 0.000 0.236 321 T C 0.642 175.350 174.700 0.013 0.000 0.984 321 T CA -0.104 61.998 62.100 0.002 0.000 1.195 321 T CB -0.313 68.558 68.868 0.005 0.000 0.929 321 T HN 0.559 nan 8.240 nan 0.000 0.431 322 L N 2.027 123.262 121.223 0.020 0.000 2.503 322 L HA 0.133 4.475 4.340 0.004 0.000 0.287 322 L C 0.512 177.399 176.870 0.028 0.000 1.252 322 L CA 0.214 55.066 54.840 0.020 0.000 0.835 322 L CB 0.044 42.111 42.059 0.014 0.000 1.099 322 L HN 0.295 nan 8.230 nan 0.000 0.516 323 E N -0.458 119.756 120.200 0.024 0.000 2.283 323 E HA 0.134 4.487 4.350 0.004 0.000 0.271 323 E C 0.545 177.165 176.600 0.033 0.000 1.031 323 E CA 0.027 56.444 56.400 0.028 0.000 0.868 323 E CB 1.428 31.142 29.700 0.023 0.000 1.094 323 E HN 0.721 nan 8.360 nan 0.000 0.401 324 T N -1.389 113.188 114.554 0.039 0.000 3.044 324 T HA 0.219 4.571 4.350 0.004 0.000 0.255 324 T C 1.360 176.083 174.700 0.037 0.000 1.073 324 T CA 0.516 62.641 62.100 0.041 0.000 1.125 324 T CB 0.214 69.115 68.868 0.054 0.000 0.908 324 T HN 0.755 nan 8.240 nan 0.000 0.480 325 G N 0.278 109.099 108.800 0.036 0.000 2.238 325 G HA2 -0.206 3.756 3.960 0.004 0.000 0.217 325 G HA3 -0.206 3.756 3.960 0.004 0.000 0.217 325 G C 0.287 175.210 174.900 0.038 0.000 0.996 325 G CA -0.227 44.895 45.100 0.037 0.000 0.632 325 G HN 0.746 nan 8.290 nan 0.000 0.503 326 C N 1.496 120.818 119.300 0.036 0.000 2.422 326 C HA 0.912 5.375 4.460 0.004 0.000 0.364 326 C C 1.014 176.020 174.990 0.026 0.000 1.251 326 C CA 0.560 59.597 59.018 0.032 0.000 2.441 326 C CB 0.991 28.749 27.740 0.029 0.000 2.393 326 C HN 1.015 nan 8.230 nan 0.000 0.606 327 T N -2.294 112.273 114.554 0.022 0.000 2.838 327 T HA 0.364 4.717 4.350 0.004 0.000 0.292 327 T C 0.249 174.923 174.700 -0.042 0.000 1.113 327 T CA -0.590 61.514 62.100 0.007 0.000 1.008 327 T CB 1.069 69.965 68.868 0.047 0.000 1.259 327 T HN 0.670 nan 8.240 nan 0.000 0.520 328 E N -0.339 119.785 120.200 -0.128 0.000 2.515 328 E HA -0.088 4.264 4.350 0.004 0.000 0.201 328 E C 0.787 177.155 176.600 -0.386 0.000 1.071 328 E CA 0.631 56.879 56.400 -0.253 0.000 0.880 328 E CB -0.119 29.389 29.700 -0.319 0.000 0.828 328 E HN 0.530 nan 8.360 nan 0.000 0.540 329 H N -0.873 118.202 119.070 0.009 0.000 3.046 329 H HA 0.359 4.917 4.556 0.004 0.000 0.262 329 H C 0.268 175.600 175.328 0.007 0.000 1.044 329 H CA 0.109 56.161 56.048 0.007 0.000 1.209 329 H CB 1.448 31.214 29.762 0.008 0.000 1.507 329 H HN 0.061 nan 8.280 nan 0.000 0.507 330 I N 0.575 121.203 120.570 0.096 0.000 2.722 330 I HA 0.201 4.374 4.170 0.004 0.000 0.292 330 I C -1.196 174.945 176.117 0.040 0.000 1.267 330 I CA -0.731 60.608 61.300 0.065 0.000 1.036 330 I CB 2.127 40.168 38.000 0.068 0.000 1.281 330 I HN 0.028 nan 8.210 nan 0.000 0.423 331 C N 7.853 127.171 119.300 0.030 0.000 2.295 331 C HA 0.550 5.013 4.460 0.004 0.000 0.331 331 C C 0.704 175.715 174.990 0.034 0.000 1.280 331 C CA -0.493 58.540 59.018 0.025 0.000 1.746 331 C CB 0.516 28.263 27.740 0.012 0.000 2.328 331 C HN 0.826 nan 8.230 nan 0.000 0.521 332 M N 5.100 124.725 119.600 0.041 0.000 2.771 332 M HA 0.194 4.676 4.480 0.004 0.000 0.341 332 M C 1.719 178.057 176.300 0.064 0.000 1.226 332 M CA 0.012 55.342 55.300 0.051 0.000 0.955 332 M CB 0.071 32.701 32.600 0.050 0.000 1.318 332 M HN 1.017 nan 8.290 nan 0.000 0.514 333 G N 1.195 110.032 108.800 0.062 0.000 2.462 333 G HA2 -0.201 3.762 3.960 0.004 0.000 0.220 333 G HA3 -0.201 3.762 3.960 0.004 0.000 0.220 333 G C 1.400 176.374 174.900 0.124 0.000 1.121 333 G CA 1.446 46.596 45.100 0.084 0.000 0.758 333 G HN 0.585 nan 8.290 nan 0.000 0.559 334 S N -0.441 115.327 115.700 0.113 0.000 2.540 334 S HA 0.366 4.839 4.470 0.004 0.000 0.218 334 S C 0.621 175.307 174.600 0.144 0.000 0.977 334 S CA -0.619 57.667 58.200 0.143 0.000 0.918 334 S CB 0.186 63.452 63.200 0.110 0.000 0.806 334 S HN 0.015 nan 8.310 nan 0.000 0.496 335 I N 2.838 123.481 120.570 0.121 0.000 2.471 335 I HA 0.199 4.371 4.170 0.004 0.000 0.286 335 I C 1.702 177.906 176.117 0.144 0.000 1.079 335 I CA -0.110 61.256 61.300 0.111 0.000 1.398 335 I CB 0.242 38.291 38.000 0.081 0.000 1.403 335 I HN 0.275 nan 8.210 nan 0.000 0.530 336 M N 5.934 125.626 119.600 0.153 0.000 2.080 336 M HA -0.082 4.400 4.480 0.004 0.000 0.260 336 M C 0.370 176.754 176.300 0.140 0.000 1.068 336 M CA 1.819 57.233 55.300 0.188 0.000 1.109 336 M CB -0.127 32.562 32.600 0.148 0.000 1.342 336 M HN 0.404 nan 8.290 nan 0.000 0.405 337 L N 1.198 122.473 121.223 0.086 0.000 2.462 337 L HA 0.390 4.732 4.340 0.004 0.000 0.255 337 L C -2.151 174.764 176.870 0.075 0.000 1.076 337 L CA -1.413 53.482 54.840 0.093 0.000 0.920 337 L CB 0.247 42.312 42.059 0.008 0.000 1.214 337 L HN 0.065 nan 8.230 nan 0.000 0.472 349 R N 2.973 123.473 120.500 0.000 0.000 2.543 349 R HA 0.716 5.058 4.340 0.004 0.000 0.268 349 R C -0.219 176.094 176.300 0.022 0.000 1.067 349 R CA -0.389 55.717 56.100 0.010 0.000 1.142 349 R CB 1.613 31.920 30.300 0.011 0.000 1.110 349 R HN 0.787 nan 8.270 nan 0.000 0.549 350 T N 1.362 115.933 114.554 0.028 0.000 2.928 350 T HA 0.160 4.513 4.350 0.004 0.000 0.284 350 T C 1.046 175.776 174.700 0.049 0.000 1.008 350 T CA -0.709 61.411 62.100 0.033 0.000 1.057 350 T CB 1.484 70.369 68.868 0.028 0.000 1.018 350 T HN 0.413 nan 8.240 nan 0.000 0.493 351 K N 1.015 121.445 120.400 0.050 0.000 2.160 351 K HA -0.200 4.123 4.320 0.004 0.000 0.206 351 K C 1.770 178.416 176.600 0.076 0.000 1.047 351 K CA 1.584 57.911 56.287 0.066 0.000 0.930 351 K CB -0.073 32.454 32.500 0.045 0.000 0.720 351 K HN 0.581 nan 8.250 nan 0.000 0.450 352 D N 1.791 122.224 120.400 0.055 0.000 2.088 352 D HA -0.214 4.428 4.640 0.004 0.000 0.191 352 D C 1.806 178.147 176.300 0.069 0.000 0.992 352 D CA 1.788 55.821 54.000 0.055 0.000 0.831 352 D CB -0.102 40.720 40.800 0.036 0.000 0.973 352 D HN 0.368 nan 8.370 nan 0.000 0.447 353 Q N -0.715 119.119 119.800 0.056 0.000 2.482 353 Q HA -0.002 4.340 4.340 0.004 0.000 0.209 353 Q C 1.806 177.843 176.000 0.061 0.000 0.961 353 Q CA 0.290 56.124 55.803 0.051 0.000 0.945 353 Q CB 0.059 28.818 28.738 0.035 0.000 1.012 353 Q HN 0.347 nan 8.270 nan 0.000 0.515 354 L N -0.620 120.656 121.223 0.088 0.000 2.269 354 L HA 0.168 4.510 4.340 0.004 0.000 0.200 354 L C 1.869 178.798 176.870 0.100 0.000 1.069 354 L CA 0.901 55.804 54.840 0.104 0.000 0.804 354 L CB -0.440 41.700 42.059 0.135 0.000 0.987 354 L HN 0.139 nan 8.230 nan 0.000 0.468 355 F N 2.372 122.324 119.950 0.004 0.000 2.126 355 F HA -0.065 4.465 4.527 0.004 0.000 0.299 355 F C -0.636 175.156 175.800 -0.014 0.000 1.096 355 F CA 1.696 59.674 58.000 -0.037 0.000 1.255 355 F CB -1.363 37.608 39.000 -0.048 0.000 0.997 355 F HN 0.172 nan 8.300 nan 0.000 0.479 356 P HA -0.191 nan 4.420 nan 0.000 0.217 356 P C 2.093 179.325 177.300 -0.112 0.000 1.150 356 P CA 1.668 64.723 63.100 -0.074 0.000 0.832 356 P CB -0.216 31.503 31.700 0.033 0.000 0.787 357 L N -0.714 120.476 121.223 -0.055 0.000 2.093 357 L HA -0.106 4.236 4.340 0.004 0.000 0.208 357 L C 2.797 179.664 176.870 -0.006 0.000 1.085 357 L CA 1.440 56.276 54.840 -0.007 0.000 0.755 357 L CB -1.025 41.049 42.059 0.025 0.000 0.904 357 L HN -0.040 nan 8.230 nan 0.000 0.435 358 A N 0.096 122.843 122.820 -0.122 0.000 1.872 358 A HA -0.225 4.098 4.320 0.004 0.000 0.214 358 A C 2.379 179.830 177.584 -0.223 0.000 1.187 358 A CA 1.705 53.645 52.037 -0.161 0.000 0.614 358 A CB -0.376 18.312 19.000 -0.520 0.000 0.826 358 A HN 0.282 nan 8.150 nan 0.000 0.442 359 K N -0.083 120.004 120.400 -0.522 0.000 2.032 359 K HA -0.215 4.107 4.320 0.004 0.000 0.209 359 K C 1.946 178.497 176.600 -0.083 0.000 1.048 359 K CA 1.819 57.870 56.287 -0.393 0.000 0.927 359 K CB -0.231 31.983 32.500 -0.478 0.000 0.712 359 K HN 0.606 nan 8.250 nan 0.000 0.441 360 E N -0.382 119.798 120.200 -0.034 0.000 2.070 360 E HA -0.230 4.122 4.350 0.004 0.000 0.197 360 E C 1.890 178.552 176.600 0.104 0.000 1.004 360 E CA 1.578 58.006 56.400 0.047 0.000 0.805 360 E CB -0.244 29.486 29.700 0.050 0.000 0.744 360 E HN 0.335 nan 8.360 nan 0.000 0.451 361 F N 1.351 121.310 119.950 0.016 0.000 2.102 361 F HA -0.154 4.375 4.527 0.004 0.000 0.298 361 F C 1.945 177.803 175.800 0.096 0.000 1.105 361 F CA 1.296 59.337 58.000 0.068 0.000 1.239 361 F CB -0.247 38.802 39.000 0.082 0.000 0.991 361 F HN -0.096 nan 8.300 nan 0.000 0.474 362 L N -0.075 121.105 121.223 -0.072 0.000 2.131 362 L HA -0.194 4.148 4.340 0.004 0.000 0.210 362 L C 2.109 178.994 176.870 0.025 0.000 1.092 362 L CA 1.193 56.008 54.840 -0.042 0.000 0.759 362 L CB -0.841 41.316 42.059 0.162 0.000 0.903 362 L HN 0.093 nan 8.230 nan 0.000 0.435 363 D N -0.119 120.329 120.400 0.079 0.000 2.097 363 D HA -0.182 4.460 4.640 0.004 0.000 0.195 363 D C 2.315 178.643 176.300 0.046 0.000 0.989 363 D CA 1.131 55.246 54.000 0.193 0.000 0.827 363 D CB -0.104 40.883 40.800 0.311 0.000 0.966 363 D HN 0.370 nan 8.370 nan 0.000 0.456 364 Q N -0.727 119.029 119.800 -0.073 0.000 2.050 364 Q HA -0.195 4.147 4.340 0.004 0.000 0.202 364 Q C 2.083 177.861 176.000 -0.371 0.000 0.980 364 Q CA 1.157 56.873 55.803 -0.144 0.000 0.840 364 Q CB -0.255 28.448 28.738 -0.058 0.000 0.898 364 Q HN 0.380 nan 8.270 nan 0.000 0.424 365 Y N -0.013 119.806 120.300 -0.802 0.000 2.114 365 Y HA -0.303 4.249 4.550 0.004 0.000 0.284 365 Y C 1.726 177.112 175.900 -0.857 0.000 1.143 365 Y CA 1.610 58.941 58.100 -1.281 0.000 1.135 365 Y CB -0.520 37.130 38.460 -1.350 0.000 0.980 365 Y HN 0.092 nan 8.280 nan 0.000 0.499 366 Y N -0.673 119.179 120.300 -0.748 0.000 2.293 366 Y HA -0.206 4.347 4.550 0.004 0.000 0.291 366 Y C 3.087 178.718 175.900 -0.449 0.000 1.137 366 Y CA 1.821 59.487 58.100 -0.723 0.000 1.202 366 Y CB -0.652 37.250 38.460 -0.931 0.000 0.990 366 Y HN 0.244 nan 8.280 nan 0.000 0.537 367 S N -0.667 114.939 115.700 -0.157 0.000 2.383 367 S HA -0.194 4.278 4.470 0.004 0.000 0.227 367 S C 2.362 176.848 174.600 -0.191 0.000 1.026 367 S CA 1.373 59.520 58.200 -0.089 0.000 0.981 367 S CB -0.655 62.466 63.200 -0.131 0.000 0.818 367 S HN 0.582 nan 8.310 nan 0.000 0.472 368 S N 2.136 117.650 115.700 -0.311 0.000 2.382 368 S HA -0.079 4.393 4.470 0.004 0.000 0.228 368 S C 1.739 176.186 174.600 -0.256 0.000 1.027 368 S CA 1.170 59.230 58.200 -0.233 0.000 0.991 368 S CB -0.989 62.077 63.200 -0.222 0.000 0.823 368 S HN 0.815 nan 8.310 nan 0.000 0.469 369 I N -2.871 117.433 120.570 -0.444 0.000 3.812 369 I HA 0.367 4.540 4.170 0.004 0.000 0.320 369 I C -0.302 175.696 176.117 -0.200 0.000 1.276 369 I CA -0.401 60.688 61.300 -0.353 0.000 1.164 369 I CB -0.220 37.451 38.000 -0.549 0.000 1.009 369 I HN -0.098 nan 8.210 nan 0.000 0.431 370 K N 2.147 122.460 120.400 -0.145 0.000 3.162 370 K HA -0.145 4.178 4.320 0.004 0.000 0.268 370 K C -0.041 176.549 176.600 -0.017 0.000 1.062 370 K CA 0.433 56.686 56.287 -0.057 0.000 0.769 370 K CB -1.540 30.934 32.500 -0.044 0.000 1.274 370 K HN 0.566 nan 8.250 nan 0.000 0.478 371 R N -0.365 120.137 120.500 0.004 0.000 2.592 371 R HA 0.172 4.514 4.340 0.004 0.000 0.439 371 R C 0.056 176.427 176.300 0.119 0.000 0.995 371 R CA -0.490 55.656 56.100 0.077 0.000 1.141 371 R CB -0.022 30.355 30.300 0.127 0.000 1.495 371 R HN 0.160 nan 8.270 nan 0.000 0.579 372 F N 1.436 121.373 119.950 -0.020 0.000 2.578 372 F HA 0.257 4.787 4.527 0.004 0.000 0.381 372 F C 1.450 177.332 175.800 0.136 0.000 1.069 372 F CA 1.917 59.930 58.000 0.023 0.000 1.231 372 F CB 0.652 39.641 39.000 -0.018 0.000 1.086 372 F HN 0.530 nan 8.300 nan 0.000 0.564 373 G N 3.012 111.632 108.800 -0.299 0.000 2.225 373 G HA2 -0.302 3.661 3.960 0.004 0.000 0.254 373 G HA3 -0.302 3.661 3.960 0.004 0.000 0.254 373 G C 0.394 175.198 174.900 -0.160 0.000 0.988 373 G CA 0.276 45.194 45.100 -0.303 0.000 0.625 373 G HN 1.201 nan 8.290 nan 0.000 0.527 374 S N -0.110 115.547 115.700 -0.072 0.000 2.580 374 S HA 0.387 4.859 4.470 0.004 0.000 0.266 374 S C 1.387 175.921 174.600 -0.110 0.000 1.354 374 S CA 0.795 58.963 58.200 -0.054 0.000 1.008 374 S CB 1.539 64.742 63.200 0.004 0.000 0.898 374 S HN 0.534 nan 8.310 nan 0.000 0.555 375 K N 0.792 121.145 120.400 -0.078 0.000 2.057 375 K HA -0.127 4.195 4.320 0.004 0.000 0.207 375 K C 2.303 178.842 176.600 -0.101 0.000 1.049 375 K CA 1.279 57.512 56.287 -0.090 0.000 0.931 375 K CB -0.900 31.569 32.500 -0.052 0.000 0.714 375 K HN 0.773 nan 8.250 nan 0.000 0.440 376 A N 0.822 123.606 122.820 -0.060 0.000 1.908 376 A HA -0.242 4.081 4.320 0.004 0.000 0.218 376 A C 2.016 179.466 177.584 -0.224 0.000 1.181 376 A CA 2.012 54.030 52.037 -0.032 0.000 0.627 376 A CB -0.943 18.120 19.000 0.106 0.000 0.818 376 A HN 0.558 nan 8.150 nan 0.000 0.445 377 H N -0.455 118.243 119.070 -0.620 0.000 2.321 377 H HA -0.050 4.508 4.556 0.004 0.000 0.300 377 H C 1.905 176.853 175.328 -0.633 0.000 1.087 377 H CA 2.128 57.466 56.048 -1.184 0.000 1.319 377 H CB -0.265 28.915 29.762 -0.970 0.000 1.379 377 H HN 0.299 nan 8.280 nan 0.000 0.501 378 M N 0.384 119.706 119.600 -0.463 0.000 2.175 378 M HA -0.105 4.377 4.480 0.004 0.000 0.264 378 M C 1.583 177.747 176.300 -0.226 0.000 1.063 378 M CA 1.173 56.232 55.300 -0.401 0.000 1.119 378 M CB -0.660 31.757 32.600 -0.306 0.000 1.377 378 M HN 0.266 nan 8.290 nan 0.000 0.415 379 D N -0.129 120.174 120.400 -0.162 0.000 2.117 379 D HA -0.152 4.491 4.640 0.004 0.000 0.197 379 D C 2.079 178.349 176.300 -0.049 0.000 0.987 379 D CA 1.094 55.043 54.000 -0.084 0.000 0.829 379 D CB -0.303 40.468 40.800 -0.049 0.000 0.961 379 D HN 0.138 nan 8.370 nan 0.000 0.460 380 R N 0.832 121.302 120.500 -0.050 0.000 2.091 380 R HA -0.032 4.311 4.340 0.004 0.000 0.238 380 R C 2.293 178.615 176.300 0.036 0.000 1.136 380 R CA 0.944 57.065 56.100 0.035 0.000 0.959 380 R CB -0.829 29.543 30.300 0.119 0.000 0.856 380 R HN 0.199 nan 8.270 nan 0.000 0.437 381 L N 0.022 121.236 121.223 -0.016 0.000 2.046 381 L HA -0.142 4.201 4.340 0.004 0.000 0.208 381 L C 2.546 179.484 176.870 0.114 0.000 1.077 381 L CA 1.921 56.799 54.840 0.062 0.000 0.747 381 L CB -0.509 41.539 42.059 -0.018 0.000 0.896 381 L HN 0.421 nan 8.230 nan 0.000 0.432 382 E N 0.221 120.423 120.200 0.002 0.000 2.072 382 E HA -0.269 4.083 4.350 0.004 0.000 0.191 382 E C 2.076 178.668 176.600 -0.013 0.000 0.985 382 E CA 1.114 57.493 56.400 -0.034 0.000 0.801 382 E CB 0.081 29.744 29.700 -0.060 0.000 0.750 382 E HN 0.406 nan 8.360 nan 0.000 0.452 383 E N -0.065 120.142 120.200 0.012 0.000 2.058 383 E HA -0.196 4.156 4.350 0.004 0.000 0.194 383 E C 2.092 178.722 176.600 0.050 0.000 0.997 383 E CA 1.537 57.955 56.400 0.031 0.000 0.801 383 E CB 0.118 29.848 29.700 0.050 0.000 0.746 383 E HN 0.161 nan 8.360 nan 0.000 0.450 384 V N 1.364 121.318 119.914 0.067 0.000 2.358 384 V HA -0.243 3.879 4.120 0.004 0.000 0.246 384 V C 2.259 178.402 176.094 0.081 0.000 1.047 384 V CA 1.982 64.304 62.300 0.037 0.000 1.035 384 V CB -0.785 30.968 31.823 -0.116 0.000 0.658 384 V HN 0.357 nan 8.190 nan 0.000 0.452 385 N N 0.503 119.270 118.700 0.112 0.000 2.084 385 N HA -0.197 4.545 4.740 0.004 0.000 0.190 385 N C 1.803 177.234 175.510 -0.132 0.000 1.030 385 N CA 1.710 54.645 53.050 -0.191 0.000 0.849 385 N CB -0.191 37.909 38.487 -0.645 0.000 1.012 385 N HN 0.415 nan 8.380 nan 0.000 0.423 386 K N 0.136 120.486 120.400 -0.083 0.000 2.063 386 K HA -0.167 4.156 4.320 0.004 0.000 0.208 386 K C 1.975 178.570 176.600 -0.007 0.000 1.048 386 K CA 1.294 57.550 56.287 -0.052 0.000 0.928 386 K CB -0.162 32.317 32.500 -0.035 0.000 0.713 386 K HN 0.375 nan 8.250 nan 0.000 0.442 387 E N 0.906 121.125 120.200 0.032 0.000 2.077 387 E HA -0.175 4.177 4.350 0.004 0.000 0.193 387 E C 1.952 178.605 176.600 0.088 0.000 0.989 387 E CA 0.972 57.416 56.400 0.074 0.000 0.800 387 E CB 0.045 29.823 29.700 0.129 0.000 0.746 387 E HN 0.246 nan 8.360 nan 0.000 0.452 388 I N 0.526 121.153 120.570 0.094 0.000 2.202 388 I HA -0.234 3.938 4.170 0.004 0.000 0.242 388 I C 2.572 178.720 176.117 0.051 0.000 1.091 388 I CA 1.294 62.659 61.300 0.109 0.000 1.368 388 I CB -0.266 37.817 38.000 0.139 0.000 1.058 388 I HN 0.171 nan 8.210 nan 0.000 0.410 389 E N 0.703 120.905 120.200 0.003 0.000 2.085 389 E HA -0.259 4.093 4.350 0.004 0.000 0.194 389 E C 2.251 178.850 176.600 -0.002 0.000 0.994 389 E CA 1.835 58.224 56.400 -0.018 0.000 0.801 389 E CB -0.056 29.608 29.700 -0.059 0.000 0.743 389 E HN 0.304 nan 8.360 nan 0.000 0.453 390 S N -1.368 114.335 115.700 0.006 0.000 2.387 390 S HA -0.089 4.384 4.470 0.004 0.000 0.226 390 S C 1.893 176.505 174.600 0.021 0.000 1.026 390 S CA 1.720 59.927 58.200 0.011 0.000 0.972 390 S CB -0.257 62.950 63.200 0.012 0.000 0.814 390 S HN 0.516 nan 8.310 nan 0.000 0.477 391 T N -3.468 111.108 114.554 0.036 0.000 3.043 391 T HA 0.355 4.708 4.350 0.004 0.000 0.272 391 T C 0.751 175.476 174.700 0.042 0.000 0.990 391 T CA 0.877 62.999 62.100 0.037 0.000 0.897 391 T CB 0.067 68.962 68.868 0.045 0.000 1.111 391 T HN 0.365 nan 8.240 nan 0.000 0.529 392 S N -0.528 115.203 115.700 0.052 0.000 2.929 392 S HA -0.172 4.301 4.470 0.004 0.000 0.271 392 S C 0.241 174.890 174.600 0.082 0.000 1.295 392 S CA 1.613 59.847 58.200 0.057 0.000 1.277 392 S CB -1.697 61.525 63.200 0.036 0.000 1.557 392 S HN 1.096 nan 8.310 nan 0.000 0.666 393 T N -1.221 113.399 114.554 0.110 0.000 2.637 393 T HA 0.679 5.032 4.350 0.004 0.000 0.303 393 T C -2.053 172.803 174.700 0.261 0.000 1.288 393 T CA 0.156 62.343 62.100 0.145 0.000 1.040 393 T CB 1.434 70.316 68.868 0.024 0.000 1.644 393 T HN 1.137 nan 8.240 nan 0.000 0.480 394 Y N -0.509 119.801 120.300 0.015 0.000 2.662 394 Y HA 0.742 5.294 4.550 0.004 0.000 0.334 394 Y C -1.659 174.256 175.900 0.026 0.000 1.185 394 Y CA -1.253 56.868 58.100 0.034 0.000 1.074 394 Y CB 0.883 39.384 38.460 0.068 0.000 1.330 394 Y HN 0.387 nan 8.280 nan 0.000 0.458 395 Q N 2.866 122.685 119.800 0.032 0.000 2.282 395 Q HA 0.496 4.839 4.340 0.004 0.000 0.260 395 Q C -0.808 175.217 176.000 0.043 0.000 0.964 395 Q CA -0.772 55.005 55.803 -0.043 0.000 0.880 395 Q CB 2.695 31.447 28.738 0.024 0.000 1.286 395 Q HN 0.811 nan 8.270 nan 0.000 0.445 396 L N 2.026 123.238 121.223 -0.017 0.000 2.395 396 L HA 0.261 4.603 4.340 0.004 0.000 0.269 396 L C 0.829 177.727 176.870 0.048 0.000 1.133 396 L CA -0.463 54.416 54.840 0.065 0.000 0.812 396 L CB 0.405 42.479 42.059 0.025 0.000 1.125 396 L HN 0.232 nan 8.230 nan 0.000 0.452 397 K N 1.376 121.802 120.400 0.043 0.000 2.202 397 K HA 0.063 4.386 4.320 0.004 0.000 0.264 397 K C 0.248 176.832 176.600 -0.027 0.000 1.010 397 K CA -0.542 55.751 56.287 0.011 0.000 0.940 397 K CB 0.799 33.298 32.500 -0.001 0.000 0.983 397 K HN 0.462 nan 8.250 nan 0.000 0.475 398 D N 0.956 121.343 120.400 -0.022 0.000 2.133 398 D HA -0.183 4.459 4.640 0.004 0.000 0.195 398 D C 1.801 178.076 176.300 -0.042 0.000 0.997 398 D CA 2.248 56.226 54.000 -0.036 0.000 0.840 398 D CB -0.354 40.434 40.800 -0.021 0.000 0.947 398 D HN 0.756 nan 8.370 nan 0.000 0.452 399 T N -1.282 113.248 114.554 -0.040 0.000 2.788 399 T HA -0.139 4.213 4.350 0.004 0.000 0.268 399 T C 1.755 176.391 174.700 -0.107 0.000 1.044 399 T CA 1.188 63.274 62.100 -0.025 0.000 1.139 399 T CB -0.364 68.520 68.868 0.027 0.000 0.867 399 T HN 0.241 nan 8.240 nan 0.000 0.454 400 E N 0.809 120.838 120.200 -0.285 0.000 2.106 400 E HA 0.040 4.392 4.350 0.004 0.000 0.192 400 E C 2.093 178.736 176.600 0.073 0.000 0.984 400 E CA 0.778 56.985 56.400 -0.322 0.000 0.806 400 E CB -0.281 29.275 29.700 -0.239 0.000 0.750 400 E HN 0.311 nan 8.360 nan 0.000 0.458 401 L N 1.166 122.378 121.223 -0.018 0.000 2.046 401 L HA -0.155 4.188 4.340 0.004 0.000 0.208 401 L C 2.046 178.888 176.870 -0.047 0.000 1.077 401 L CA 1.517 56.304 54.840 -0.089 0.000 0.747 401 L CB -0.177 41.782 42.059 -0.167 0.000 0.896 401 L HN 0.109 nan 8.230 nan 0.000 0.432 402 I N -1.725 118.845 120.570 -0.000 0.000 2.179 402 I HA -0.345 3.827 4.170 0.004 0.000 0.242 402 I C 2.397 178.602 176.117 0.147 0.000 1.088 402 I CA 1.731 63.050 61.300 0.032 0.000 1.357 402 I CB -0.505 37.513 38.000 0.031 0.000 1.051 402 I HN 0.356 nan 8.210 nan 0.000 0.409 403 Y N 1.743 122.118 120.300 0.125 0.000 2.128 403 Y HA -0.208 4.345 4.550 0.004 0.000 0.284 403 Y C 2.383 178.474 175.900 0.318 0.000 1.154 403 Y CA 1.687 59.944 58.100 0.261 0.000 1.149 403 Y CB -0.824 37.790 38.460 0.256 0.000 0.976 403 Y HN 0.086 nan 8.280 nan 0.000 0.505 404 G N -0.007 108.981 108.800 0.313 0.000 2.459 404 G HA2 -0.309 3.653 3.960 0.004 0.000 0.217 404 G HA3 -0.309 3.653 3.960 0.004 0.000 0.217 404 G C 1.838 176.713 174.900 -0.041 0.000 1.183 404 G CA 1.261 46.447 45.100 0.143 0.000 0.776 404 G HN 0.633 nan 8.290 nan 0.000 0.552 405 A N 0.743 123.525 122.820 -0.064 0.000 1.908 405 A HA -0.040 4.282 4.320 0.004 0.000 0.218 405 A C 2.316 179.935 177.584 0.058 0.000 1.181 405 A CA 2.081 54.076 52.037 -0.071 0.000 0.627 405 A CB -0.400 18.566 19.000 -0.056 0.000 0.818 405 A HN 0.393 nan 8.150 nan 0.000 0.445 406 K N -1.433 119.044 120.400 0.127 0.000 2.057 406 K HA -0.179 4.144 4.320 0.004 0.000 0.207 406 K C 1.938 178.595 176.600 0.095 0.000 1.049 406 K CA 1.786 58.218 56.287 0.242 0.000 0.931 406 K CB -0.306 32.365 32.500 0.285 0.000 0.714 406 K HN 0.651 nan 8.250 nan 0.000 0.440 407 H N -0.194 118.797 119.070 -0.132 0.000 2.462 407 H HA 0.054 4.612 4.556 0.004 0.000 0.292 407 H C 1.853 177.054 175.328 -0.212 0.000 1.049 407 H CA 1.076 56.950 56.048 -0.290 0.000 1.334 407 H CB -0.052 29.448 29.762 -0.436 0.000 1.404 407 H HN 0.250 nan 8.280 nan 0.000 0.544 408 A N 0.452 123.192 122.820 -0.135 0.000 1.902 408 A HA -0.204 4.119 4.320 0.004 0.000 0.217 408 A C 2.049 179.619 177.584 -0.023 0.000 1.181 408 A CA 1.459 53.304 52.037 -0.319 0.000 0.623 408 A CB -0.931 17.519 19.000 -0.917 0.000 0.818 408 A HN 0.589 nan 8.150 nan 0.000 0.443 409 W N 0.897 122.164 121.300 -0.055 0.000 2.378 409 W HA -0.114 4.548 4.660 0.004 0.000 0.313 409 W C 2.346 178.804 176.519 -0.101 0.000 1.197 409 W CA 1.515 58.870 57.345 0.017 0.000 1.304 409 W CB -0.774 28.696 29.460 0.016 0.000 1.148 409 W HN 0.366 nan 8.180 nan 0.000 0.494 410 R N 0.319 120.715 120.500 -0.172 0.000 2.139 410 R HA -0.194 4.149 4.340 0.004 0.000 0.243 410 R C 1.382 177.482 176.300 -0.333 0.000 1.145 410 R CA 1.810 57.561 56.100 -0.582 0.000 0.976 410 R CB -0.484 29.024 30.300 -1.319 0.000 0.866 410 R HN 0.108 nan 8.270 nan 0.000 0.449 411 N N -0.015 118.567 118.700 -0.197 0.000 2.336 411 N HA 0.044 4.787 4.740 0.004 0.000 0.189 411 N C -0.537 174.931 175.510 -0.070 0.000 1.113 411 N CA 0.486 53.455 53.050 -0.135 0.000 0.858 411 N CB 0.812 39.233 38.487 -0.111 0.000 0.970 411 N HN 0.137 nan 8.380 nan 0.000 0.471 412 A N 0.591 123.419 122.820 0.013 0.000 2.545 412 A HA 0.222 4.545 4.320 0.004 0.000 0.297 412 A C 1.244 178.828 177.584 0.000 0.000 1.340 412 A CA -0.232 51.826 52.037 0.034 0.000 1.016 412 A CB -0.121 18.963 19.000 0.140 0.000 1.122 412 A HN 0.130 nan 8.150 nan 0.000 0.537 413 S N 2.009 117.669 115.700 -0.067 0.000 2.419 413 S HA -0.165 4.307 4.470 0.004 0.000 0.235 413 S C 1.751 176.325 174.600 -0.043 0.000 1.019 413 S CA 1.504 59.666 58.200 -0.063 0.000 0.982 413 S CB -0.152 62.980 63.200 -0.114 0.000 0.789 413 S HN 0.809 nan 8.310 nan 0.000 0.490 414 R N -0.396 120.049 120.500 -0.092 0.000 2.310 414 R HA 0.194 4.537 4.340 0.004 0.000 0.202 414 R C 0.206 176.545 176.300 0.065 0.000 0.933 414 R CA -0.082 55.997 56.100 -0.036 0.000 1.054 414 R CB -0.047 30.041 30.300 -0.354 0.000 0.985 414 R HN 0.275 nan 8.270 nan 0.000 0.489 415 C N 0.478 119.796 119.300 0.029 0.000 2.265 415 C HA 0.236 4.698 4.460 0.004 0.000 0.332 415 C C 1.854 176.820 174.990 -0.041 0.000 1.248 415 C CA -0.684 58.370 59.018 0.060 0.000 1.727 415 C CB 0.619 28.459 27.740 0.167 0.000 2.348 415 C HN 0.271 nan 8.230 nan 0.000 0.519 416 V N 5.940 125.777 119.914 -0.129 0.000 3.306 416 V HA 0.188 4.310 4.120 0.004 0.000 0.264 416 V C 1.842 177.967 176.094 0.051 0.000 1.149 416 V CA 2.127 64.244 62.300 -0.304 0.000 1.143 416 V CB -0.109 31.550 31.823 -0.273 0.000 0.767 416 V HN 1.079 nan 8.190 nan 0.000 0.476 417 G N -0.650 108.214 108.800 0.107 0.000 3.314 417 G HA2 0.017 3.979 3.960 0.004 0.000 0.238 417 G HA3 0.017 3.979 3.960 0.004 0.000 0.238 417 G C 1.257 176.219 174.900 0.103 0.000 1.184 417 G CA -0.322 44.856 45.100 0.129 0.000 0.806 417 G HN 0.442 nan 8.290 nan 0.000 0.536 418 R N -0.141 120.379 120.500 0.034 0.000 2.328 418 R HA 0.126 4.468 4.340 0.004 0.000 0.207 418 R C 1.980 177.800 176.300 -0.799 0.000 1.056 418 R CA 0.109 55.969 56.100 -0.401 0.000 1.016 418 R CB -0.169 29.995 30.300 -0.227 0.000 0.872 418 R HN 0.441 nan 8.270 nan 0.000 0.471 419 I N 0.959 121.166 120.570 -0.605 0.000 2.700 419 I HA -0.245 3.927 4.170 0.004 0.000 0.261 419 I C 1.216 177.151 176.117 -0.302 0.000 1.219 419 I CA 1.272 62.304 61.300 -0.446 0.000 1.463 419 I CB 0.164 38.118 38.000 -0.078 0.000 1.092 419 I HN 0.219 nan 8.210 nan 0.000 0.452 420 Q N 0.490 120.068 119.800 -0.370 0.000 2.360 420 Q HA -0.100 4.243 4.340 0.004 0.000 0.202 420 Q C 1.657 177.146 176.000 -0.852 0.000 0.915 420 Q CA 0.413 55.983 55.803 -0.389 0.000 0.943 420 Q CB -0.203 28.472 28.738 -0.105 0.000 1.064 420 Q HN 0.778 nan 8.270 nan 0.000 0.511 421 W N 1.475 121.994 121.300 -1.302 0.000 2.305 421 W HA -0.246 4.417 4.660 0.004 0.000 0.308 421 W C 1.388 177.533 176.519 -0.623 0.000 1.226 421 W CA 1.666 58.122 57.345 -1.482 0.000 1.253 421 W CB -1.358 27.408 29.460 -1.156 0.000 1.146 421 W HN 0.169 nan 8.180 nan 0.000 0.507 422 S N 0.769 115.467 115.700 -1.670 0.000 2.555 422 S HA -0.055 4.418 4.470 0.004 0.000 0.230 422 S C 1.427 175.697 174.600 -0.550 0.000 0.978 422 S CA 0.980 58.374 58.200 -1.342 0.000 0.934 422 S CB -0.472 61.825 63.200 -1.505 0.000 0.766 422 S HN 0.396 nan 8.310 nan 0.000 0.533 423 K N 0.454 120.639 120.400 -0.359 0.000 2.387 423 K HA 0.320 4.642 4.320 0.004 0.000 0.198 423 K C -0.095 176.526 176.600 0.035 0.000 1.022 423 K CA -0.379 55.838 56.287 -0.117 0.000 1.128 423 K CB 0.007 32.478 32.500 -0.047 0.000 0.853 423 K HN 0.293 nan 8.250 nan 0.000 0.523 424 L N 2.143 123.433 121.223 0.112 0.000 2.540 424 L HA -0.046 4.297 4.340 0.004 0.000 0.276 424 L C -0.076 176.785 176.870 -0.015 0.000 1.212 424 L CA 0.472 55.416 54.840 0.173 0.000 0.893 424 L CB 0.415 42.657 42.059 0.305 0.000 1.138 424 L HN 0.040 nan 8.230 nan 0.000 0.491 425 Q N 3.940 123.680 119.800 -0.100 0.000 2.322 425 Q HA 0.433 4.776 4.340 0.004 0.000 0.256 425 Q C -1.442 174.204 176.000 -0.590 0.000 0.960 425 Q CA -0.325 55.256 55.803 -0.371 0.000 0.934 425 Q CB 1.145 29.611 28.738 -0.453 0.000 1.200 425 Q HN 0.516 nan 8.270 nan 0.000 0.435 426 V N 5.972 125.563 119.914 -0.538 0.000 2.370 426 V HA 0.414 4.536 4.120 0.004 0.000 0.279 426 V C -0.659 175.096 176.094 -0.564 0.000 1.029 426 V CA -0.496 61.536 62.300 -0.447 0.000 0.870 426 V CB 0.307 31.993 31.823 -0.229 0.000 0.984 426 V HN 0.645 nan 8.190 nan 0.000 0.451 427 F N 2.655 122.476 119.950 -0.216 0.000 2.385 427 F HA 0.381 4.910 4.527 0.004 0.000 0.360 427 F C 0.443 176.087 175.800 -0.260 0.000 1.122 427 F CA -1.171 56.702 58.000 -0.212 0.000 1.090 427 F CB 1.142 40.022 39.000 -0.200 0.000 1.150 427 F HN 0.425 nan 8.300 nan 0.000 0.472 428 D N 3.218 123.598 120.400 -0.032 0.000 2.393 428 D HA 0.366 5.008 4.640 0.004 0.000 0.232 428 D C 0.129 176.266 176.300 -0.271 0.000 1.192 428 D CA 0.073 53.977 54.000 -0.161 0.000 0.882 428 D CB 1.115 41.861 40.800 -0.091 0.000 1.038 428 D HN 0.609 nan 8.370 nan 0.000 0.499 429 A N 4.584 127.056 122.820 -0.580 0.000 2.708 429 A HA 0.161 4.484 4.320 0.004 0.000 0.293 429 A C 1.574 178.866 177.584 -0.488 0.000 1.303 429 A CA -0.394 51.051 52.037 -0.987 0.000 0.949 429 A CB -0.023 17.853 19.000 -1.873 0.000 1.121 429 A HN 0.538 nan 8.150 nan 0.000 0.542 430 R N 0.529 120.869 120.500 -0.267 0.000 2.316 430 R HA -0.070 4.272 4.340 0.004 0.000 0.202 430 R C 0.594 176.847 176.300 -0.078 0.000 1.029 430 R CA 1.154 57.162 56.100 -0.154 0.000 1.018 430 R CB 0.053 30.308 30.300 -0.076 0.000 0.888 430 R HN 0.654 nan 8.270 nan 0.000 0.471 431 D N -0.696 119.694 120.400 -0.017 0.000 2.339 431 D HA -0.054 4.589 4.640 0.004 0.000 0.217 431 D C 0.261 176.648 176.300 0.144 0.000 1.050 431 D CA -0.270 53.772 54.000 0.071 0.000 0.856 431 D CB -0.506 40.357 40.800 0.105 0.000 0.922 431 D HN -0.011 nan 8.370 nan 0.000 0.518 432 C N 1.466 120.850 119.300 0.139 0.000 2.637 432 C HA 0.451 4.913 4.460 0.004 0.000 0.418 432 C C 1.818 177.019 174.990 0.352 0.000 1.319 432 C CA 0.730 59.928 59.018 0.300 0.000 1.949 432 C CB -0.074 27.895 27.740 0.380 0.000 2.639 432 C HN 0.557 nan 8.230 nan 0.000 0.594 433 T N 0.461 115.247 114.554 0.387 0.000 2.969 433 T HA 0.258 4.610 4.350 0.004 0.000 0.258 433 T C 0.335 175.204 174.700 0.283 0.000 0.962 433 T CA 0.597 62.933 62.100 0.394 0.000 0.903 433 T CB -0.120 68.894 68.868 0.242 0.000 1.177 433 T HN 0.869 nan 8.240 nan 0.000 0.511 434 T N -1.701 113.006 114.554 0.256 0.000 2.887 434 T HA 0.812 5.164 4.350 0.004 0.000 0.292 434 T C 1.397 176.186 174.700 0.148 0.000 1.087 434 T CA -0.227 61.971 62.100 0.164 0.000 1.009 434 T CB 1.501 70.482 68.868 0.187 0.000 1.203 434 T HN 0.078 nan 8.240 nan 0.000 0.518 435 A N -0.000 122.888 122.820 0.114 0.000 1.969 435 A HA -0.016 4.306 4.320 0.004 0.000 0.218 435 A C 1.971 179.530 177.584 -0.042 0.000 1.169 435 A CA 1.668 53.745 52.037 0.067 0.000 0.635 435 A CB -1.393 17.714 19.000 0.178 0.000 0.810 435 A HN 0.997 nan 8.150 nan 0.000 0.445 436 H N -0.740 118.396 119.070 0.111 0.000 2.389 436 H HA 0.011 4.569 4.556 0.004 0.000 0.299 436 H C 2.356 177.697 175.328 0.021 0.000 1.081 436 H CA 1.475 57.535 56.048 0.021 0.000 1.345 436 H CB -0.241 29.628 29.762 0.179 0.000 1.393 436 H HN 0.480 nan 8.280 nan 0.000 0.520 437 G N -0.041 108.892 108.800 0.220 0.000 2.422 437 G HA2 -0.251 3.712 3.960 0.004 0.000 0.218 437 G HA3 -0.251 3.712 3.960 0.004 0.000 0.218 437 G C 1.590 176.666 174.900 0.294 0.000 1.146 437 G CA 0.912 46.157 45.100 0.242 0.000 0.769 437 G HN 0.296 nan 8.290 nan 0.000 0.547 438 M N -0.543 119.159 119.600 0.171 0.000 2.132 438 M HA 0.079 4.561 4.480 0.004 0.000 0.263 438 M C 2.287 178.635 176.300 0.079 0.000 1.065 438 M CA 1.114 56.466 55.300 0.087 0.000 1.122 438 M CB -0.373 32.047 32.600 -0.300 0.000 1.365 438 M HN 0.294 nan 8.290 nan 0.000 0.411 439 F N 1.427 121.173 119.950 -0.341 0.000 2.095 439 F HA -0.292 4.237 4.527 0.004 0.000 0.298 439 F C 2.114 177.816 175.800 -0.163 0.000 1.104 439 F CA 2.028 59.763 58.000 -0.441 0.000 1.232 439 F CB -0.272 38.095 39.000 -1.055 0.000 0.987 439 F HN 0.167 nan 8.300 nan 0.000 0.475 440 N N -0.456 118.144 118.700 -0.167 0.000 2.084 440 N HA -0.260 4.482 4.740 0.004 0.000 0.190 440 N C 1.821 177.196 175.510 -0.224 0.000 1.030 440 N CA 2.040 54.939 53.050 -0.253 0.000 0.849 440 N CB -0.759 37.655 38.487 -0.122 0.000 1.012 440 N HN 0.484 nan 8.380 nan 0.000 0.423 441 Y N 0.279 120.548 120.300 -0.052 0.000 2.224 441 Y HA -0.054 4.499 4.550 0.004 0.000 0.289 441 Y C 2.109 177.975 175.900 -0.057 0.000 1.146 441 Y CA 1.066 59.149 58.100 -0.029 0.000 1.182 441 Y CB -0.050 38.499 38.460 0.147 0.000 0.983 441 Y HN 0.140 nan 8.280 nan 0.000 0.524 442 I N -1.833 118.815 120.570 0.131 0.000 2.353 442 I HA -0.308 3.864 4.170 0.004 0.000 0.248 442 I C 2.210 178.252 176.117 -0.125 0.000 1.119 442 I CA 0.569 61.885 61.300 0.027 0.000 1.417 442 I CB -0.390 37.615 38.000 0.008 0.000 1.078 442 I HN 0.306 nan 8.210 nan 0.000 0.421 443 C N 0.819 119.923 119.300 -0.327 0.000 2.429 443 C HA -0.130 4.333 4.460 0.004 0.000 0.277 443 C C 2.618 177.504 174.990 -0.173 0.000 1.262 443 C CA 0.866 59.679 59.018 -0.341 0.000 1.733 443 C CB -1.321 26.084 27.740 -0.558 0.000 2.010 443 C HN 0.545 nan 8.230 nan 0.000 0.483 444 N N -0.143 118.446 118.700 -0.185 0.000 2.166 444 N HA -0.139 4.604 4.740 0.004 0.000 0.186 444 N C 1.433 176.861 175.510 -0.137 0.000 1.019 444 N CA 1.378 54.318 53.050 -0.184 0.000 0.856 444 N CB -0.788 37.521 38.487 -0.296 0.000 0.993 444 N HN 0.761 nan 8.380 nan 0.000 0.426 445 H N 0.219 119.162 119.070 -0.213 0.000 2.293 445 H HA -0.012 4.547 4.556 0.004 0.000 0.300 445 H C 1.814 177.178 175.328 0.061 0.000 1.082 445 H CA 1.549 57.545 56.048 -0.087 0.000 1.308 445 H CB 0.116 29.876 29.762 -0.004 0.000 1.375 445 H HN -0.098 nan 8.280 nan 0.000 0.495 446 V N 0.988 121.044 119.914 0.237 0.000 2.392 446 V HA -0.252 3.870 4.120 0.004 0.000 0.249 446 V C 2.466 178.640 176.094 0.133 0.000 1.059 446 V CA 2.228 64.623 62.300 0.159 0.000 1.051 446 V CB -0.512 31.322 31.823 0.019 0.000 0.658 446 V HN 0.413 nan 8.190 nan 0.000 0.455 447 K N -0.951 119.500 120.400 0.085 0.000 2.062 447 K HA -0.207 4.115 4.320 0.004 0.000 0.205 447 K C 2.263 178.920 176.600 0.096 0.000 1.051 447 K CA 1.660 57.984 56.287 0.062 0.000 0.941 447 K CB -0.309 32.204 32.500 0.022 0.000 0.719 447 K HN 0.512 nan 8.250 nan 0.000 0.440 448 Y N 0.821 121.140 120.300 0.032 0.000 2.114 448 Y HA -0.213 4.339 4.550 0.004 0.000 0.284 448 Y C 1.997 177.970 175.900 0.122 0.000 1.143 448 Y CA 1.851 59.999 58.100 0.080 0.000 1.135 448 Y CB -0.494 38.039 38.460 0.122 0.000 0.980 448 Y HN 0.142 nan 8.280 nan 0.000 0.499 449 A N -0.682 122.299 122.820 0.268 0.000 1.902 449 A HA -0.186 4.137 4.320 0.004 0.000 0.217 449 A C 2.215 179.859 177.584 0.100 0.000 1.181 449 A CA 2.327 54.490 52.037 0.210 0.000 0.623 449 A CB -1.351 17.870 19.000 0.368 0.000 0.818 449 A HN 0.534 nan 8.150 nan 0.000 0.443 450 T N -0.517 114.096 114.554 0.098 0.000 2.777 450 T HA -0.110 4.242 4.350 0.004 0.000 0.266 450 T C 1.009 175.713 174.700 0.008 0.000 1.040 450 T CA 1.007 63.150 62.100 0.072 0.000 1.141 450 T CB -0.530 68.380 68.868 0.070 0.000 0.868 450 T HN 0.743 nan 8.240 nan 0.000 0.444 451 N N 1.013 119.688 118.700 -0.043 0.000 2.714 451 N HA -0.260 4.482 4.740 0.004 0.000 0.252 451 N C -0.567 174.915 175.510 -0.047 0.000 1.014 451 N CA 0.391 53.391 53.050 -0.084 0.000 0.735 451 N CB -0.679 37.717 38.487 -0.152 0.000 0.924 451 N HN 0.464 nan 8.380 nan 0.000 0.540 452 K N -2.270 118.115 120.400 -0.024 0.000 3.048 452 K HA -0.278 4.045 4.320 0.004 0.000 0.274 452 K C 0.983 177.568 176.600 -0.026 0.000 1.098 452 K CA 0.978 57.253 56.287 -0.022 0.000 0.807 452 K CB -1.713 30.771 32.500 -0.027 0.000 1.217 452 K HN 0.868 nan 8.250 nan 0.000 0.477 453 G N 0.536 109.328 108.800 -0.014 0.000 2.253 453 G HA2 -0.298 3.664 3.960 0.004 0.000 0.209 453 G HA3 -0.298 3.664 3.960 0.004 0.000 0.209 453 G C -0.150 174.735 174.900 -0.025 0.000 0.997 453 G CA 0.082 45.173 45.100 -0.014 0.000 0.640 453 G HN 0.448 nan 8.290 nan 0.000 0.496 454 N N 1.242 119.915 118.700 -0.046 0.000 3.083 454 N HA 0.440 5.182 4.740 0.004 0.000 0.260 454 N C 0.211 175.685 175.510 -0.059 0.000 1.163 454 N CA -0.700 52.303 53.050 -0.078 0.000 1.060 454 N CB -0.076 38.362 38.487 -0.082 0.000 1.345 454 N HN 0.128 nan 8.380 nan 0.000 0.515 455 L N 2.355 123.570 121.223 -0.013 0.000 2.543 455 L HA 0.015 4.358 4.340 0.004 0.000 0.285 455 L C 0.654 177.630 176.870 0.176 0.000 1.236 455 L CA 1.105 56.014 54.840 0.116 0.000 0.871 455 L CB 0.190 42.421 42.059 0.287 0.000 1.121 455 L HN 0.396 nan 8.230 nan 0.000 0.501 456 R N 1.183 121.797 120.500 0.191 0.000 2.561 456 R HA 0.448 4.790 4.340 0.004 0.000 0.297 456 R C -0.463 176.016 176.300 0.300 0.000 0.969 456 R CA -0.657 55.578 56.100 0.225 0.000 0.879 456 R CB 1.752 32.038 30.300 -0.023 0.000 1.178 456 R HN 0.742 nan 8.270 nan 0.000 0.445 457 S N 1.497 117.384 115.700 0.312 0.000 2.564 457 S HA 0.645 5.117 4.470 0.004 0.000 0.278 457 S C -0.008 174.670 174.600 0.130 0.000 1.333 457 S CA -0.465 57.824 58.200 0.148 0.000 1.048 457 S CB 1.500 64.730 63.200 0.051 0.000 0.900 457 S HN 0.729 nan 8.310 nan 0.000 0.505 458 A N 2.275 125.125 122.820 0.050 0.000 2.610 458 A HA 0.814 5.136 4.320 0.004 0.000 0.291 458 A C -1.224 176.353 177.584 -0.012 0.000 1.086 458 A CA -0.860 51.131 52.037 -0.076 0.000 0.677 458 A CB 1.177 20.096 19.000 -0.136 0.000 1.278 458 A HN 1.320 nan 8.150 nan 0.000 0.414 459 I N 0.164 120.706 120.570 -0.046 0.000 2.692 459 I HA 0.645 4.817 4.170 0.004 0.000 0.293 459 I C -1.173 175.016 176.117 0.119 0.000 1.200 459 I CA -0.022 61.373 61.300 0.158 0.000 1.036 459 I CB 2.397 40.461 38.000 0.107 0.000 1.258 459 I HN 0.595 nan 8.210 nan 0.000 0.421 460 T N 7.889 122.564 114.554 0.203 0.000 2.792 460 T HA 0.588 4.941 4.350 0.004 0.000 0.280 460 T C -0.445 174.068 174.700 -0.312 0.000 0.990 460 T CA -0.218 61.862 62.100 -0.033 0.000 0.960 460 T CB 0.970 69.842 68.868 0.007 0.000 0.939 460 T HN 0.312 nan 8.240 nan 0.000 0.439 461 I N 4.097 124.387 120.570 -0.468 0.000 2.354 461 I HA 0.408 4.581 4.170 0.004 0.000 0.286 461 I C -0.486 175.291 176.117 -0.566 0.000 1.007 461 I CA -0.666 60.367 61.300 -0.445 0.000 1.167 461 I CB 0.711 38.445 38.000 -0.444 0.000 1.320 461 I HN 0.472 nan 8.210 nan 0.000 0.458 462 F N 6.523 126.389 119.950 -0.140 0.000 2.362 462 F HA 0.429 4.958 4.527 0.004 0.000 0.311 462 F C -1.851 173.802 175.800 -0.246 0.000 1.161 462 F CA -2.323 55.512 58.000 -0.275 0.000 1.085 462 F CB -0.237 38.633 39.000 -0.217 0.000 1.311 462 F HN 0.220 nan 8.300 nan 0.000 0.524 463 P HA -0.032 nan 4.420 nan 0.000 0.264 463 P C -0.902 176.318 177.300 -0.134 0.000 1.183 463 P CA -0.017 62.881 63.100 -0.336 0.000 0.763 463 P CB 0.195 31.481 31.700 -0.689 0.000 0.807 464 Q N 3.386 123.086 119.800 -0.166 0.000 2.492 464 Q HA 0.108 4.451 4.340 0.004 0.000 0.238 464 Q C 0.192 176.072 176.000 -0.200 0.000 1.045 464 Q CA -0.510 55.012 55.803 -0.469 0.000 0.934 464 Q CB 0.700 28.878 28.738 -0.933 0.000 1.276 464 Q HN 0.339 nan 8.270 nan 0.000 0.521 465 R N 0.308 120.689 120.500 -0.199 0.000 2.643 465 R HA 0.034 4.376 4.340 0.004 0.000 0.270 465 R C 0.201 176.461 176.300 -0.066 0.000 1.061 465 R CA 0.958 57.023 56.100 -0.058 0.000 1.107 465 R CB 0.581 30.843 30.300 -0.063 0.000 0.999 465 R HN 0.965 nan 8.270 nan 0.000 0.460 466 T N -0.806 113.755 114.554 0.012 0.000 3.518 466 T HA 0.016 4.368 4.350 0.004 0.000 0.211 466 T C 0.896 175.613 174.700 0.028 0.000 0.940 466 T CA 0.251 62.353 62.100 0.004 0.000 1.307 466 T CB -0.261 68.612 68.868 0.009 0.000 1.392 466 T HN 0.720 nan 8.240 nan 0.000 0.382 467 D N 0.794 121.244 120.400 0.083 0.000 2.369 467 D HA 0.309 4.951 4.640 0.004 0.000 0.211 467 D C 1.623 177.967 176.300 0.074 0.000 1.077 467 D CA 0.706 54.756 54.000 0.083 0.000 0.842 467 D CB -0.193 40.677 40.800 0.116 0.000 0.947 467 D HN 0.933 nan 8.370 nan 0.000 0.509 468 G N 0.889 109.735 108.800 0.077 0.000 2.195 468 G HA2 -0.326 3.636 3.960 0.004 0.000 0.246 468 G HA3 -0.326 3.636 3.960 0.004 0.000 0.246 468 G C 0.992 175.901 174.900 0.016 0.000 0.984 468 G CA 0.363 45.486 45.100 0.038 0.000 0.633 468 G HN 0.448 nan 8.290 nan 0.000 0.525 469 K N -0.549 119.864 120.400 0.022 0.000 2.358 469 K HA 0.285 4.607 4.320 0.004 0.000 0.200 469 K C 0.630 177.013 176.600 -0.362 0.000 1.030 469 K CA 0.226 56.424 56.287 -0.148 0.000 1.097 469 K CB 0.398 32.790 32.500 -0.180 0.000 0.862 469 K HN 0.502 nan 8.250 nan 0.000 0.534 470 H N 0.314 119.397 119.070 0.022 0.000 2.492 470 H HA 0.172 4.731 4.556 0.004 0.000 0.264 470 H C -0.954 174.406 175.328 0.053 0.000 1.150 470 H CA -0.741 55.320 56.048 0.023 0.000 0.962 470 H CB 0.230 30.022 29.762 0.050 0.000 1.766 470 H HN -0.005 nan 8.280 nan 0.000 0.589 471 D N 0.392 120.859 120.400 0.112 0.000 2.423 471 D HA -0.004 4.639 4.640 0.004 0.000 0.238 471 D C -0.089 176.287 176.300 0.128 0.000 1.142 471 D CA 0.527 54.622 54.000 0.158 0.000 0.884 471 D CB 0.540 41.398 40.800 0.097 0.000 1.199 471 D HN 0.109 nan 8.370 nan 0.000 0.438 472 F N 1.933 121.921 119.950 0.065 0.000 2.408 472 F HA 0.425 4.955 4.527 0.004 0.000 0.344 472 F C 0.837 176.666 175.800 0.048 0.000 1.112 472 F CA -0.316 57.707 58.000 0.039 0.000 1.096 472 F CB 0.938 39.965 39.000 0.044 0.000 1.129 472 F HN -0.138 nan 8.300 nan 0.000 0.486 473 R N 1.929 122.532 120.500 0.173 0.000 2.626 473 R HA 0.502 4.845 4.340 0.004 0.000 0.274 473 R C -1.765 174.667 176.300 0.220 0.000 1.031 473 R CA -0.930 55.276 56.100 0.177 0.000 0.898 473 R CB 2.018 32.405 30.300 0.145 0.000 1.222 473 R HN 0.357 nan 8.270 nan 0.000 0.455 474 V N 3.112 123.131 119.914 0.176 0.000 2.350 474 V HA 0.159 4.281 4.120 0.004 0.000 0.276 474 V C 0.345 176.598 176.094 0.265 0.000 1.028 474 V CA -0.424 61.981 62.300 0.175 0.000 0.860 474 V CB 1.164 33.032 31.823 0.075 0.000 0.990 474 V HN 0.730 nan 8.190 nan 0.000 0.453 475 W N 2.419 123.746 121.300 0.045 0.000 2.519 475 W HA 0.009 4.671 4.660 0.004 0.000 0.266 475 W C 1.051 177.550 176.519 -0.032 0.000 1.253 475 W CA -0.298 57.138 57.345 0.151 0.000 1.274 475 W CB -0.700 28.983 29.460 0.370 0.000 1.114 475 W HN 0.521 nan 8.180 nan 0.000 0.596 476 N N -0.029 118.641 118.700 -0.051 0.000 2.479 476 N HA 0.005 4.747 4.740 0.004 0.000 0.257 476 N C 1.373 176.688 175.510 -0.324 0.000 1.232 476 N CA 0.890 53.609 53.050 -0.552 0.000 0.920 476 N CB 0.717 39.006 38.487 -0.331 0.000 1.105 476 N HN -0.098 nan 8.380 nan 0.000 0.444 477 S N 0.678 116.167 115.700 -0.352 0.000 2.414 477 S HA -0.015 4.457 4.470 0.004 0.000 0.227 477 S C 0.291 174.781 174.600 -0.183 0.000 1.022 477 S CA 0.613 58.703 58.200 -0.184 0.000 0.958 477 S CB 0.074 63.212 63.200 -0.104 0.000 0.797 477 S HN 0.652 nan 8.310 nan 0.000 0.493 478 Q N -0.595 119.078 119.800 -0.212 0.000 2.389 478 Q HA 0.512 4.855 4.340 0.004 0.000 0.277 478 Q C 0.224 176.075 176.000 -0.247 0.000 1.082 478 Q CA -0.516 55.157 55.803 -0.216 0.000 0.810 478 Q CB 2.070 30.724 28.738 -0.141 0.000 1.374 478 Q HN 0.108 nan 8.270 nan 0.000 0.422 479 L N 0.783 121.858 121.223 -0.246 0.000 2.079 479 L HA -0.048 4.295 4.340 0.004 0.000 0.210 479 L C 0.543 177.257 176.870 -0.259 0.000 1.081 479 L CA 1.403 56.112 54.840 -0.218 0.000 0.752 479 L CB -0.118 41.807 42.059 -0.224 0.000 0.896 479 L HN 0.501 nan 8.230 nan 0.000 0.433 480 I N -0.181 120.156 120.570 -0.389 0.000 2.418 480 I HA 0.369 4.542 4.170 0.004 0.000 0.287 480 I C -0.349 175.176 176.117 -0.987 0.000 1.008 480 I CA -0.375 60.546 61.300 -0.630 0.000 1.104 480 I CB 1.534 39.108 38.000 -0.710 0.000 1.264 480 I HN 0.087 nan 8.210 nan 0.000 0.438 481 R N 4.291 124.335 120.500 -0.760 0.000 2.716 481 R HA 0.478 4.820 4.340 0.004 0.000 0.271 481 R C -1.728 174.323 176.300 -0.415 0.000 1.028 481 R CA -1.062 54.684 56.100 -0.590 0.000 0.883 481 R CB 2.322 32.506 30.300 -0.194 0.000 1.250 481 R HN 0.382 nan 8.270 nan 0.000 0.465 482 Y N 0.295 120.621 120.300 0.043 0.000 2.334 482 Y HA 0.466 5.018 4.550 0.004 0.000 0.328 482 Y C 0.833 176.779 175.900 0.076 0.000 1.130 482 Y CA -0.747 57.424 58.100 0.119 0.000 1.163 482 Y CB 1.602 40.224 38.460 0.270 0.000 1.207 482 Y HN 0.648 nan 8.280 nan 0.000 0.471 483 A N 1.796 124.744 122.820 0.214 0.000 2.425 483 A HA 0.543 4.866 4.320 0.004 0.000 0.242 483 A C 0.438 177.870 177.584 -0.253 0.000 1.077 483 A CA 0.328 52.324 52.037 -0.069 0.000 0.781 483 A CB -0.208 18.756 19.000 -0.060 0.000 1.020 483 A HN 0.885 nan 8.150 nan 0.000 0.494 484 G N -0.265 108.279 108.800 -0.428 0.000 2.566 484 G HA2 0.587 4.549 3.960 0.004 0.000 0.311 484 G HA3 0.587 4.549 3.960 0.004 0.000 0.311 484 G C -1.395 173.223 174.900 -0.469 0.000 1.322 484 G CA -0.316 44.583 45.100 -0.334 0.000 0.969 484 G HN 0.561 nan 8.290 nan 0.000 0.490 485 Y N 0.978 121.294 120.300 0.025 0.000 2.346 485 Y HA 0.454 5.006 4.550 0.004 0.000 0.332 485 Y C 0.259 176.156 175.900 -0.005 0.000 0.985 485 Y CA -1.208 56.902 58.100 0.017 0.000 1.112 485 Y CB 2.575 41.044 38.460 0.015 0.000 1.170 485 Y HN 0.438 nan 8.280 nan 0.000 0.447 486 K N 3.597 124.076 120.400 0.131 0.000 2.312 486 K HA 0.219 4.541 4.320 0.004 0.000 0.287 486 K C -0.466 176.173 176.600 0.065 0.000 1.062 486 K CA -0.205 56.124 56.287 0.070 0.000 0.934 486 K CB 0.536 33.062 32.500 0.043 0.000 1.027 486 K HN 0.512 nan 8.250 nan 0.000 0.478 487 Q N 4.701 124.527 119.800 0.043 0.000 2.260 487 Q HA 0.209 4.552 4.340 0.004 0.000 0.238 487 Q C -1.731 174.275 176.000 0.011 0.000 0.948 487 Q CA -2.018 53.798 55.803 0.022 0.000 0.895 487 Q CB 0.575 29.320 28.738 0.011 0.000 1.218 487 Q HN 0.451 nan 8.270 nan 0.000 0.470 488 P HA -0.177 nan 4.420 nan 0.000 0.218 488 P C 0.493 177.793 177.300 -0.001 0.000 1.148 488 P CA 1.448 64.547 63.100 -0.002 0.000 0.822 488 P CB 0.156 31.851 31.700 -0.009 0.000 0.784 489 D N -1.705 118.694 120.400 -0.002 0.000 2.363 489 D HA 0.032 4.675 4.640 0.004 0.000 0.226 489 D C 1.439 177.740 176.300 0.002 0.000 1.020 489 D CA 0.792 54.791 54.000 -0.001 0.000 0.892 489 D CB -1.003 39.794 40.800 -0.004 0.000 0.900 489 D HN 0.254 nan 8.370 nan 0.000 0.531 490 G N -0.163 108.640 108.800 0.006 0.000 2.199 490 G HA2 -0.298 3.665 3.960 0.004 0.000 0.254 490 G HA3 -0.298 3.665 3.960 0.004 0.000 0.254 490 G C 0.483 175.388 174.900 0.009 0.000 0.982 490 G CA 0.512 45.617 45.100 0.008 0.000 0.632 490 G HN 0.857 nan 8.290 nan 0.000 0.529 491 S N -0.486 115.219 115.700 0.008 0.000 2.655 491 S HA 0.755 5.227 4.470 0.004 0.000 0.265 491 S C -0.006 174.600 174.600 0.011 0.000 1.240 491 S CA 0.612 58.816 58.200 0.006 0.000 0.986 491 S CB 2.000 65.203 63.200 0.004 0.000 0.985 491 S HN 0.665 nan 8.310 nan 0.000 0.562 492 T N 1.503 116.059 114.554 0.002 0.000 2.861 492 T HA 0.548 4.900 4.350 0.004 0.000 0.287 492 T C -1.171 173.529 174.700 -0.000 0.000 1.003 492 T CA -0.540 61.563 62.100 0.005 0.000 0.977 492 T CB 1.244 70.096 68.868 -0.026 0.000 0.996 492 T HN 0.613 nan 8.240 nan 0.000 0.448 493 L N 3.171 124.429 121.223 0.058 0.000 2.296 493 L HA 0.789 5.131 4.340 0.004 0.000 0.286 493 L C 0.529 177.445 176.870 0.076 0.000 1.023 493 L CA 0.981 55.869 54.840 0.079 0.000 0.812 493 L CB 0.088 42.239 42.059 0.152 0.000 1.223 493 L HN 1.006 nan 8.230 nan 0.000 0.421 494 G N 3.988 112.745 108.800 -0.071 0.000 2.508 494 G HA2 -0.196 3.766 3.960 0.004 0.000 0.220 494 G HA3 -0.196 3.766 3.960 0.004 0.000 0.220 494 G C -0.908 173.730 174.900 -0.437 0.000 1.287 494 G CA -0.084 44.924 45.100 -0.153 0.000 0.916 494 G HN 0.852 nan 8.290 nan 0.000 0.574 495 D N 1.327 121.587 120.400 -0.234 0.000 2.339 495 D HA 0.527 5.169 4.640 0.004 0.000 0.241 495 D C -0.910 175.325 176.300 -0.110 0.000 1.183 495 D CA -1.923 51.938 54.000 -0.231 0.000 0.859 495 D CB 1.386 42.361 40.800 0.292 0.000 1.067 495 D HN -0.008 nan 8.370 nan 0.000 0.484 496 P HA -0.098 nan 4.420 nan 0.000 0.219 496 P C 0.910 178.219 177.300 0.015 0.000 1.146 496 P CA 0.988 64.058 63.100 -0.051 0.000 0.808 496 P CB 0.247 31.917 31.700 -0.050 0.000 0.779 497 A N -0.384 122.472 122.820 0.061 0.000 2.070 497 A HA -0.141 4.181 4.320 0.004 0.000 0.220 497 A C 1.599 179.244 177.584 0.103 0.000 1.159 497 A CA 1.427 53.524 52.037 0.100 0.000 0.656 497 A CB -0.863 18.229 19.000 0.154 0.000 0.800 497 A HN 0.178 nan 8.150 nan 0.000 0.453 498 N N -0.417 118.336 118.700 0.089 0.000 2.275 498 N HA 0.153 4.895 4.740 0.004 0.000 0.236 498 N C 1.044 176.580 175.510 0.043 0.000 1.154 498 N CA 0.173 53.282 53.050 0.098 0.000 0.866 498 N CB 0.726 39.287 38.487 0.124 0.000 1.093 498 N HN 0.198 nan 8.380 nan 0.000 0.515 499 V N 1.128 121.046 119.914 0.007 0.000 2.255 499 V HA -0.283 3.839 4.120 0.004 0.000 0.247 499 V C 2.659 178.731 176.094 -0.038 0.000 1.051 499 V CA 1.883 64.166 62.300 -0.028 0.000 1.018 499 V CB -0.398 31.420 31.823 -0.009 0.000 0.641 499 V HN 0.375 nan 8.190 nan 0.000 0.445 500 Q N -0.860 118.923 119.800 -0.029 0.000 2.050 500 Q HA -0.260 4.082 4.340 0.004 0.000 0.202 500 Q C 2.170 178.031 176.000 -0.232 0.000 0.980 500 Q CA 2.325 58.059 55.803 -0.114 0.000 0.840 500 Q CB -0.256 28.427 28.738 -0.091 0.000 0.898 500 Q HN 0.620 nan 8.270 nan 0.000 0.424 501 F N 0.833 120.585 119.950 -0.330 0.000 2.186 501 F HA -0.141 4.389 4.527 0.004 0.000 0.299 501 F C 2.033 177.707 175.800 -0.210 0.000 1.090 501 F CA 1.818 59.598 58.000 -0.367 0.000 1.307 501 F CB -0.451 38.426 39.000 -0.205 0.000 1.019 501 F HN 0.016 nan 8.300 nan 0.000 0.489 502 T N 0.250 114.677 114.554 -0.211 0.000 2.746 502 T HA -0.191 4.162 4.350 0.004 0.000 0.267 502 T C 1.704 176.313 174.700 -0.152 0.000 1.039 502 T CA 1.805 63.773 62.100 -0.220 0.000 1.142 502 T CB -0.309 68.471 68.868 -0.147 0.000 0.866 502 T HN 0.409 nan 8.240 nan 0.000 0.444 503 E N 0.555 120.675 120.200 -0.135 0.000 2.110 503 E HA -0.046 4.307 4.350 0.004 0.000 0.193 503 E C 2.136 178.648 176.600 -0.146 0.000 0.988 503 E CA 0.827 57.174 56.400 -0.088 0.000 0.804 503 E CB -0.259 29.392 29.700 -0.082 0.000 0.745 503 E HN 0.486 nan 8.360 nan 0.000 0.458 504 I N 0.641 121.051 120.570 -0.267 0.000 2.252 504 I HA -0.292 3.880 4.170 0.004 0.000 0.245 504 I C 2.421 178.385 176.117 -0.255 0.000 1.102 504 I CA 0.597 61.749 61.300 -0.247 0.000 1.385 504 I CB -0.254 37.577 38.000 -0.281 0.000 1.064 504 I HN 0.241 nan 8.210 nan 0.000 0.414 505 C N 0.828 119.873 119.300 -0.425 0.000 2.413 505 C HA -0.166 4.296 4.460 0.004 0.000 0.276 505 C C 2.744 177.730 174.990 -0.007 0.000 1.236 505 C CA 0.732 59.554 59.018 -0.327 0.000 1.735 505 C CB -0.806 26.611 27.740 -0.537 0.000 2.031 505 C HN 0.422 nan 8.230 nan 0.000 0.474 506 I N 0.342 120.963 120.570 0.085 0.000 2.179 506 I HA -0.288 3.884 4.170 0.004 0.000 0.242 506 I C 2.785 178.911 176.117 0.014 0.000 1.088 506 I CA 1.806 63.182 61.300 0.126 0.000 1.357 506 I CB -0.699 37.369 38.000 0.113 0.000 1.051 506 I HN 0.471 nan 8.210 nan 0.000 0.409 507 Q N 0.491 120.267 119.800 -0.039 0.000 2.181 507 Q HA -0.251 4.091 4.340 0.004 0.000 0.205 507 Q C 1.926 177.876 176.000 -0.083 0.000 0.980 507 Q CA 1.295 57.055 55.803 -0.072 0.000 0.862 507 Q CB 0.099 28.777 28.738 -0.100 0.000 0.905 507 Q HN 0.458 nan 8.270 nan 0.000 0.429 508 Q N -1.236 118.517 119.800 -0.079 0.000 2.482 508 Q HA 0.066 4.409 4.340 0.004 0.000 0.209 508 Q C 0.984 176.949 176.000 -0.058 0.000 0.961 508 Q CA 1.024 56.777 55.803 -0.082 0.000 0.945 508 Q CB 1.007 29.683 28.738 -0.102 0.000 1.012 508 Q HN 0.618 nan 8.270 nan 0.000 0.515 509 G N -0.496 108.292 108.800 -0.021 0.000 2.205 509 G HA2 -0.195 3.767 3.960 0.004 0.000 0.180 509 G HA3 -0.195 3.767 3.960 0.004 0.000 0.180 509 G C -0.525 174.409 174.900 0.057 0.000 1.004 509 G CA -0.326 44.769 45.100 -0.009 0.000 0.670 509 G HN 0.267 nan 8.290 nan 0.000 0.496 510 W N 3.370 124.604 121.300 -0.109 0.000 2.251 510 W HA 0.606 5.268 4.660 0.004 0.000 0.327 510 W C 0.364 176.853 176.519 -0.051 0.000 1.361 510 W CA -0.387 56.908 57.345 -0.084 0.000 1.234 510 W CB 0.547 29.954 29.460 -0.089 0.000 1.212 510 W HN 0.042 nan 8.180 nan 0.000 0.557 511 K N 6.256 126.339 120.400 -0.527 0.000 2.250 511 K HA 0.479 4.801 4.320 0.004 0.000 0.280 511 K C 0.004 175.942 176.600 -1.104 0.000 1.098 511 K CA -0.452 55.490 56.287 -0.574 0.000 0.916 511 K CB 0.431 32.735 32.500 -0.327 0.000 1.209 511 K HN 0.470 nan 8.250 nan 0.000 0.461 512 A N 4.509 126.678 122.820 -1.085 0.000 2.409 512 A HA 0.203 4.525 4.320 0.004 0.000 0.267 512 A C -1.272 175.956 177.584 -0.594 0.000 1.127 512 A CA -1.136 50.172 52.037 -1.214 0.000 0.795 512 A CB 0.051 18.705 19.000 -0.576 0.000 1.061 512 A HN 0.532 nan 8.150 nan 0.000 0.502 513 P HA -0.046 nan 4.420 nan 0.000 0.237 513 P C -0.161 177.022 177.300 -0.196 0.000 1.178 513 P CA -0.045 62.938 63.100 -0.195 0.000 0.766 513 P CB -0.021 31.654 31.700 -0.042 0.000 0.876 514 R N -0.351 119.947 120.500 -0.336 0.000 3.158 514 R HA -0.119 4.224 4.340 0.004 0.000 0.244 514 R C 0.774 176.930 176.300 -0.240 0.000 0.900 514 R CA 0.355 56.034 56.100 -0.702 0.000 0.618 514 R CB -2.336 27.539 30.300 -0.709 0.000 1.061 514 R HN 0.364 nan 8.270 nan 0.000 0.471 515 G N -0.545 108.296 108.800 0.069 0.000 2.887 515 G HA2 0.391 4.354 3.960 0.004 0.000 0.277 515 G HA3 0.391 4.354 3.960 0.004 0.000 0.277 515 G C 0.200 175.199 174.900 0.166 0.000 1.346 515 G CA -0.646 44.517 45.100 0.105 0.000 1.058 515 G HN 0.242 nan 8.290 nan 0.000 0.535 516 R N -1.501 119.028 120.500 0.049 0.000 2.246 516 R HA 0.207 4.549 4.340 0.004 0.000 0.199 516 R C -0.191 175.778 176.300 -0.552 0.000 0.984 516 R CA 0.510 56.498 56.100 -0.188 0.000 1.015 516 R CB -0.030 30.121 30.300 -0.249 0.000 0.930 516 R HN 0.357 nan 8.270 nan 0.000 0.475 517 F N 1.125 121.100 119.950 0.041 0.000 2.566 517 F HA 0.270 4.799 4.527 0.004 0.000 0.347 517 F C -1.091 174.783 175.800 0.124 0.000 1.515 517 F CA -1.089 56.755 58.000 -0.261 0.000 1.103 517 F CB 0.927 39.595 39.000 -0.552 0.000 1.385 517 F HN -0.215 nan 8.300 nan 0.000 0.560 518 D N 1.788 122.454 120.400 0.444 0.000 2.295 518 D HA 0.191 4.833 4.640 0.004 0.000 0.248 518 D C 0.206 176.826 176.300 0.533 0.000 1.154 518 D CA 0.054 54.356 54.000 0.503 0.000 0.857 518 D CB 2.375 43.519 40.800 0.574 0.000 1.117 518 D HN -0.043 nan 8.370 nan 0.000 0.468 519 V N 3.740 123.907 119.914 0.421 0.000 2.529 519 V HA -0.002 4.120 4.120 0.004 0.000 0.292 519 V C 1.053 177.194 176.094 0.079 0.000 1.028 519 V CA -0.300 62.105 62.300 0.175 0.000 1.074 519 V CB 0.242 32.117 31.823 0.085 0.000 0.958 519 V HN 0.349 nan 8.190 nan 0.000 0.481 520 L N 8.309 129.479 121.223 -0.088 0.000 2.467 520 L HA 0.295 4.638 4.340 0.004 0.000 0.270 520 L C -1.663 175.031 176.870 -0.294 0.000 1.205 520 L CA -1.199 53.451 54.840 -0.317 0.000 0.828 520 L CB 0.680 42.651 42.059 -0.146 0.000 1.101 520 L HN 0.494 nan 8.230 nan 0.000 0.479 521 P HA 0.229 nan 4.420 nan 0.000 0.278 521 P C -1.068 176.181 177.300 -0.085 0.000 1.258 521 P CA -0.585 62.341 63.100 -0.290 0.000 0.811 521 P CB 1.050 32.438 31.700 -0.520 0.000 1.063 522 L N 1.407 122.663 121.223 0.055 0.000 2.349 522 L HA 0.275 4.618 4.340 0.004 0.000 0.275 522 L C 0.470 177.436 176.870 0.161 0.000 1.115 522 L CA -0.715 54.215 54.840 0.150 0.000 0.820 522 L CB 0.391 42.582 42.059 0.221 0.000 1.135 522 L HN 0.250 nan 8.230 nan 0.000 0.445 523 L N 5.422 126.768 121.223 0.206 0.000 2.318 523 L HA 0.502 4.844 4.340 0.004 0.000 0.277 523 L C -0.814 176.079 176.870 0.039 0.000 1.008 523 L CA -0.035 54.850 54.840 0.076 0.000 0.846 523 L CB 0.919 43.072 42.059 0.158 0.000 1.220 523 L HN 0.370 nan 8.230 nan 0.000 0.423 524 L N 4.402 125.629 121.223 0.006 0.000 2.322 524 L HA 0.579 4.922 4.340 0.004 0.000 0.281 524 L C -0.284 176.501 176.870 -0.143 0.000 1.014 524 L CA -0.523 54.309 54.840 -0.013 0.000 0.815 524 L CB 1.802 43.885 42.059 0.039 0.000 1.247 524 L HN 0.571 nan 8.230 nan 0.000 0.421 525 Q N 2.829 122.551 119.800 -0.130 0.000 2.333 525 Q HA 0.726 5.068 4.340 0.004 0.000 0.265 525 Q C -1.332 174.517 176.000 -0.252 0.000 0.989 525 Q CA -0.589 55.105 55.803 -0.181 0.000 0.842 525 Q CB 2.025 30.761 28.738 -0.002 0.000 1.262 525 Q HN 0.784 nan 8.270 nan 0.000 0.451 526 A N 4.254 126.845 122.820 -0.381 0.000 2.331 526 A HA 0.378 4.701 4.320 0.004 0.000 0.320 526 A C 0.076 177.152 177.584 -0.848 0.000 1.138 526 A CA -0.429 51.101 52.037 -0.845 0.000 0.790 526 A CB 0.751 19.479 19.000 -0.452 0.000 1.206 526 A HN 1.123 nan 8.150 nan 0.000 0.470 527 N N 1.076 118.922 118.700 -1.423 0.000 2.721 527 N HA -0.249 4.493 4.740 0.004 0.000 0.249 527 N C 1.010 176.420 175.510 -0.167 0.000 1.072 527 N CA 1.300 54.059 53.050 -0.485 0.000 0.710 527 N CB -0.639 37.735 38.487 -0.188 0.000 0.993 527 N HN 2.236 nan 8.380 nan 0.000 0.547 528 G N -1.239 107.449 108.800 -0.188 0.000 2.189 528 G HA2 -0.332 3.631 3.960 0.004 0.000 0.267 528 G HA3 -0.332 3.631 3.960 0.004 0.000 0.267 528 G C 0.193 175.072 174.900 -0.035 0.000 0.975 528 G CA 0.607 45.650 45.100 -0.096 0.000 0.644 528 G HN 0.597 nan 8.290 nan 0.000 0.537 529 N N 1.178 119.827 118.700 -0.085 0.000 2.381 529 N HA 0.304 5.046 4.740 0.004 0.000 0.254 529 N C -0.022 175.440 175.510 -0.080 0.000 1.264 529 N CA -0.294 52.727 53.050 -0.049 0.000 0.942 529 N CB 0.346 38.792 38.487 -0.068 0.000 1.190 529 N HN 0.181 nan 8.380 nan 0.000 0.495 530 D N 1.220 121.578 120.400 -0.071 0.000 2.423 530 D HA 0.114 4.756 4.640 0.004 0.000 0.238 530 D C -1.825 174.235 176.300 -0.400 0.000 1.142 530 D CA -0.498 53.339 54.000 -0.273 0.000 0.884 530 D CB 0.103 40.902 40.800 -0.001 0.000 1.199 530 D HN 0.289 nan 8.370 nan 0.000 0.438 531 P HA 0.113 nan 4.420 nan 0.000 0.272 531 P C -0.668 176.398 177.300 -0.391 0.000 1.230 531 P CA -0.112 62.577 63.100 -0.685 0.000 0.788 531 P CB 1.074 31.919 31.700 -1.425 0.000 0.949 532 E N 0.676 120.706 120.200 -0.283 0.000 2.288 532 E HA 0.459 4.811 4.350 0.004 0.000 0.268 532 E C -0.619 175.734 176.600 -0.412 0.000 0.885 532 E CA -0.954 55.253 56.400 -0.323 0.000 0.767 532 E CB 1.726 31.239 29.700 -0.312 0.000 1.220 532 E HN 0.350 nan 8.360 nan 0.000 0.427 533 L N 2.695 123.578 121.223 -0.567 0.000 2.350 533 L HA 0.482 4.824 4.340 0.004 0.000 0.275 533 L C -0.943 175.391 176.870 -0.894 0.000 1.099 533 L CA -0.188 54.357 54.840 -0.492 0.000 0.808 533 L CB 0.291 42.168 42.059 -0.303 0.000 1.149 533 L HN 0.448 nan 8.230 nan 0.000 0.442 534 F N 0.786 120.584 119.950 -0.255 0.000 2.608 534 F HA 0.331 4.860 4.527 0.004 0.000 0.309 534 F C -0.167 175.510 175.800 -0.204 0.000 1.103 534 F CA -0.673 57.084 58.000 -0.405 0.000 0.954 534 F CB 1.727 40.267 39.000 -0.766 0.000 1.267 534 F HN 0.342 nan 8.300 nan 0.000 0.444 535 Q N 3.508 123.317 119.800 0.014 0.000 2.257 535 Q HA 0.527 4.870 4.340 0.004 0.000 0.255 535 Q C -0.796 175.366 176.000 0.272 0.000 0.920 535 Q CA -0.537 55.341 55.803 0.126 0.000 0.927 535 Q CB 1.294 30.112 28.738 0.133 0.000 1.229 535 Q HN 0.731 nan 8.270 nan 0.000 0.433 536 I N 6.343 127.077 120.570 0.273 0.000 2.496 536 I HA 0.123 4.295 4.170 0.004 0.000 0.285 536 I C -1.955 174.289 176.117 0.211 0.000 1.080 536 I CA -2.012 59.464 61.300 0.293 0.000 1.404 536 I CB 0.856 38.935 38.000 0.133 0.000 1.403 536 I HN 0.473 nan 8.210 nan 0.000 0.539 537 P HA -0.009 nan 4.420 nan 0.000 0.256 537 P C -2.026 175.336 177.300 0.102 0.000 1.173 537 P CA -0.668 62.520 63.100 0.148 0.000 0.768 537 P CB 0.075 31.845 31.700 0.117 0.000 0.758 538 P HA -0.254 nan 4.420 nan 0.000 0.217 538 P C 1.446 178.786 177.300 0.067 0.000 1.151 538 P CA 1.459 64.611 63.100 0.088 0.000 0.849 538 P CB -0.236 31.519 31.700 0.092 0.000 0.787 539 E N -0.651 119.585 120.200 0.060 0.000 2.333 539 E HA -0.161 4.191 4.350 0.004 0.000 0.198 539 E C 1.348 177.970 176.600 0.036 0.000 1.007 539 E CA 1.151 57.577 56.400 0.044 0.000 0.845 539 E CB -0.908 28.816 29.700 0.040 0.000 0.766 539 E HN 0.235 nan 8.360 nan 0.000 0.507 540 L N 0.874 122.120 121.223 0.038 0.000 2.529 540 L HA 0.100 4.443 4.340 0.004 0.000 0.223 540 L C 0.540 177.428 176.870 0.029 0.000 1.113 540 L CA 0.320 55.177 54.840 0.027 0.000 0.861 540 L CB 0.586 42.654 42.059 0.014 0.000 1.012 540 L HN -0.112 nan 8.230 nan 0.000 0.461 541 V N 1.639 121.574 119.914 0.036 0.000 2.320 541 V HA 0.200 4.322 4.120 0.004 0.000 0.265 541 V C -0.023 176.100 176.094 0.048 0.000 1.048 541 V CA -0.752 61.569 62.300 0.035 0.000 0.865 541 V CB 1.111 32.951 31.823 0.029 0.000 1.043 541 V HN -0.020 nan 8.190 nan 0.000 0.474 542 L N 5.950 127.205 121.223 0.054 0.000 2.331 542 L HA 0.497 4.840 4.340 0.004 0.000 0.278 542 L C 0.090 176.992 176.870 0.052 0.000 1.106 542 L CA 0.649 55.513 54.840 0.039 0.000 0.824 542 L CB 0.540 42.618 42.059 0.032 0.000 1.142 542 L HN 0.681 nan 8.230 nan 0.000 0.443 543 E N 3.347 123.554 120.200 0.012 0.000 2.343 543 E HA 0.603 4.955 4.350 0.004 0.000 0.270 543 E C -1.532 175.007 176.600 -0.102 0.000 0.895 543 E CA -0.969 55.435 56.400 0.006 0.000 0.767 543 E CB 2.554 32.294 29.700 0.067 0.000 1.248 543 E HN 0.364 nan 8.360 nan 0.000 0.440 544 V N 2.783 122.598 119.914 -0.164 0.000 2.444 544 V HA 0.335 4.457 4.120 0.004 0.000 0.294 544 V C -2.458 173.580 176.094 -0.093 0.000 1.022 544 V CA -2.125 60.025 62.300 -0.250 0.000 0.850 544 V CB 1.489 32.907 31.823 -0.674 0.000 0.992 544 V HN 0.532 nan 8.190 nan 0.000 0.426 545 P HA 0.282 nan 4.420 nan 0.000 0.276 545 P C -0.723 176.608 177.300 0.052 0.000 1.230 545 P CA -0.199 62.895 63.100 -0.011 0.000 0.776 545 P CB 0.476 32.172 31.700 -0.007 0.000 0.888 546 I N 4.713 125.361 120.570 0.129 0.000 2.315 546 I HA 0.336 4.508 4.170 0.004 0.000 0.291 546 I C 0.972 177.263 176.117 0.289 0.000 1.006 546 I CA -0.304 61.132 61.300 0.226 0.000 1.265 546 I CB 0.212 38.433 38.000 0.369 0.000 1.387 546 I HN 0.437 nan 8.210 nan 0.000 0.475 547 R N 5.287 125.901 120.500 0.191 0.000 2.867 547 R HA 0.521 4.863 4.340 0.004 0.000 0.268 547 R C -1.210 175.100 176.300 0.016 0.000 1.014 547 R CA -0.697 55.528 56.100 0.207 0.000 0.946 547 R CB 2.153 32.566 30.300 0.188 0.000 1.208 547 R HN 0.557 nan 8.270 nan 0.000 0.477 548 H N 1.776 120.747 119.070 -0.165 0.000 2.492 548 H HA 0.299 4.857 4.556 0.004 0.000 0.345 548 H C -1.730 173.336 175.328 -0.436 0.000 1.136 548 H CA -2.052 53.750 56.048 -0.409 0.000 1.202 548 H CB 2.419 31.874 29.762 -0.513 0.000 1.524 548 H HN 0.357 nan 8.280 nan 0.000 0.506 549 P HA -0.079 nan 4.420 nan 0.000 0.220 549 P C 0.374 177.433 177.300 -0.402 0.000 1.148 549 P CA 1.286 63.783 63.100 -1.005 0.000 0.803 549 P CB 0.755 31.592 31.700 -1.440 0.000 0.782 550 K N -1.916 118.378 120.400 -0.176 0.000 2.436 550 K HA 0.201 4.523 4.320 0.004 0.000 0.198 550 K C 0.556 177.078 176.600 -0.129 0.000 1.174 550 K CA -0.014 56.148 56.287 -0.209 0.000 0.951 550 K CB 0.378 32.665 32.500 -0.355 0.000 1.040 550 K HN 0.109 nan 8.250 nan 0.000 0.536 551 F N 2.705 122.527 119.950 -0.214 0.000 2.335 551 F HA 0.085 4.614 4.527 0.004 0.000 0.365 551 F C 1.270 176.785 175.800 -0.475 0.000 1.122 551 F CA -0.778 56.869 58.000 -0.587 0.000 1.151 551 F CB 0.706 38.926 39.000 -1.301 0.000 1.282 551 F HN 0.079 nan 8.300 nan 0.000 0.513 552 D N 4.837 125.219 120.400 -0.030 0.000 2.310 552 D HA -0.167 4.475 4.640 0.004 0.000 0.212 552 D C 1.562 177.921 176.300 0.098 0.000 0.965 552 D CA 0.975 55.004 54.000 0.049 0.000 0.879 552 D CB 0.132 40.996 40.800 0.107 0.000 0.921 552 D HN 0.751 nan 8.370 nan 0.000 0.510 553 W N -0.573 120.827 121.300 0.166 0.000 2.905 553 W HA 0.026 4.689 4.660 0.004 0.000 0.251 553 W C 1.527 178.109 176.519 0.105 0.000 1.305 553 W CA -0.600 56.799 57.345 0.091 0.000 1.465 553 W CB -1.372 28.095 29.460 0.010 0.000 1.122 553 W HN -0.168 nan 8.180 nan 0.000 0.659 554 F N 3.853 123.621 119.950 -0.303 0.000 2.095 554 F HA -0.266 4.263 4.527 0.004 0.000 0.298 554 F C 2.782 178.621 175.800 0.066 0.000 1.104 554 F CA 3.353 61.249 58.000 -0.173 0.000 1.232 554 F CB -0.200 38.627 39.000 -0.287 0.000 0.987 554 F HN -0.161 nan 8.300 nan 0.000 0.475 555 K N -0.444 120.123 120.400 0.279 0.000 2.152 555 K HA -0.212 4.110 4.320 0.004 0.000 0.206 555 K C 1.171 177.851 176.600 0.133 0.000 1.048 555 K CA 1.976 58.391 56.287 0.213 0.000 0.933 555 K CB -0.673 31.925 32.500 0.164 0.000 0.721 555 K HN 0.217 nan 8.250 nan 0.000 0.447 556 D N 1.142 121.622 120.400 0.134 0.000 2.378 556 D HA -0.023 4.620 4.640 0.004 0.000 0.227 556 D C 1.627 177.967 176.300 0.066 0.000 1.012 556 D CA 0.513 54.575 54.000 0.105 0.000 0.905 556 D CB 0.085 40.961 40.800 0.126 0.000 0.895 556 D HN 0.308 nan 8.370 nan 0.000 0.532 557 L N -0.154 121.080 121.223 0.019 0.000 2.465 557 L HA 0.029 4.372 4.340 0.004 0.000 0.224 557 L C 1.521 178.399 176.870 0.013 0.000 1.145 557 L CA 0.482 55.294 54.840 -0.046 0.000 0.834 557 L CB -0.330 41.576 42.059 -0.255 0.000 0.944 557 L HN 0.100 nan 8.230 nan 0.000 0.451 558 G N 0.818 109.646 108.800 0.047 0.000 2.198 558 G HA2 -0.279 3.683 3.960 0.004 0.000 0.260 558 G HA3 -0.279 3.683 3.960 0.004 0.000 0.260 558 G C 0.080 175.024 174.900 0.075 0.000 1.025 558 G CA -0.007 45.142 45.100 0.082 0.000 0.769 558 G HN 0.257 nan 8.290 nan 0.000 0.507 559 L N -0.513 120.712 121.223 0.003 0.000 2.357 559 L HA 0.802 5.144 4.340 0.004 0.000 0.273 559 L C 0.628 177.396 176.870 -0.169 0.000 1.080 559 L CA -0.555 54.216 54.840 -0.115 0.000 0.803 559 L CB 1.608 43.594 42.059 -0.122 0.000 1.174 559 L HN 0.487 nan 8.230 nan 0.000 0.443 560 K N 0.837 120.998 120.400 -0.398 0.000 2.615 560 K HA 0.491 4.814 4.320 0.004 0.000 0.291 560 K C -2.055 174.581 176.600 0.059 0.000 1.017 560 K CA -1.063 55.121 56.287 -0.171 0.000 0.882 560 K CB 2.222 34.543 32.500 -0.299 0.000 1.522 560 K HN 0.592 nan 8.250 nan 0.000 0.412 561 W N 1.990 123.301 121.300 0.019 0.000 3.118 561 W HA 0.370 5.032 4.660 0.004 0.000 0.328 561 W C -1.272 175.345 176.519 0.165 0.000 1.239 561 W CA -0.858 56.570 57.345 0.139 0.000 1.176 561 W CB 1.689 31.122 29.460 -0.045 0.000 1.433 561 W HN 0.706 nan 8.180 nan 0.000 0.562 562 Y N 0.438 120.603 120.300 -0.225 0.000 2.301 562 Y HA 0.540 5.093 4.550 0.004 0.000 0.328 562 Y C 1.014 177.103 175.900 0.315 0.000 1.242 562 Y CA 0.118 58.187 58.100 -0.050 0.000 1.323 562 Y CB 0.264 38.558 38.460 -0.277 0.000 1.266 562 Y HN 0.431 nan 8.280 nan 0.000 0.527 563 G N 1.463 110.498 108.800 0.391 0.000 2.603 563 G HA2 0.014 3.976 3.960 0.004 0.000 0.214 563 G HA3 0.014 3.976 3.960 0.004 0.000 0.214 563 G C -0.300 174.948 174.900 0.580 0.000 1.140 563 G CA -0.017 45.389 45.100 0.511 0.000 0.800 563 G HN 0.530 nan 8.290 nan 0.000 0.533 564 L N 2.689 124.204 121.223 0.486 0.000 2.264 564 L HA 0.476 4.818 4.340 0.004 0.000 0.287 564 L C -2.306 174.736 176.870 0.286 0.000 1.039 564 L CA -2.648 52.386 54.840 0.323 0.000 0.829 564 L CB 1.593 43.771 42.059 0.198 0.000 1.211 564 L HN -0.168 nan 8.230 nan 0.000 0.427 565 P HA 0.341 nan 4.420 nan 0.000 0.293 565 P C -1.341 175.881 177.300 -0.130 0.000 1.313 565 P CA -0.398 62.613 63.100 -0.149 0.000 0.787 565 P CB 1.543 32.728 31.700 -0.857 0.000 0.910 566 A N 4.377 127.114 122.820 -0.139 0.000 2.943 566 A HA 0.337 4.659 4.320 0.004 0.000 0.327 566 A C -0.188 177.154 177.584 -0.404 0.000 1.141 566 A CA -0.628 51.251 52.037 -0.264 0.000 0.773 566 A CB 0.361 19.218 19.000 -0.239 0.000 1.143 566 A HN 0.300 nan 8.150 nan 0.000 0.463 567 V N 2.514 122.052 119.914 -0.626 0.000 2.509 567 V HA 0.075 4.197 4.120 0.004 0.000 0.297 567 V C 1.350 177.005 176.094 -0.732 0.000 1.014 567 V CA 1.679 63.547 62.300 -0.721 0.000 1.127 567 V CB 0.760 31.973 31.823 -1.017 0.000 0.925 567 V HN 1.065 nan 8.190 nan 0.000 0.480 568 S N 1.818 117.281 115.700 -0.394 0.000 2.780 568 S HA 0.084 4.557 4.470 0.004 0.000 0.248 568 S C 0.735 175.260 174.600 -0.124 0.000 1.036 568 S CA -0.037 58.017 58.200 -0.243 0.000 1.061 568 S CB -0.052 63.044 63.200 -0.173 0.000 1.037 568 S HN 0.834 nan 8.310 nan 0.000 0.584 569 N N 1.011 119.633 118.700 -0.129 0.000 2.235 569 N HA 0.321 5.063 4.740 0.004 0.000 0.231 569 N C -0.111 175.403 175.510 0.006 0.000 1.177 569 N CA -0.359 52.654 53.050 -0.063 0.000 0.874 569 N CB -0.196 38.235 38.487 -0.093 0.000 1.097 569 N HN 0.371 nan 8.380 nan 0.000 0.518 570 M N 0.402 120.030 119.600 0.046 0.000 2.471 570 M HA 0.372 4.854 4.480 0.004 0.000 0.309 570 M C -0.493 175.933 176.300 0.210 0.000 1.186 570 M CA -0.929 54.464 55.300 0.154 0.000 1.008 570 M CB 2.110 34.838 32.600 0.213 0.000 1.551 570 M HN 0.032 nan 8.290 nan 0.000 0.477 571 L N 2.423 123.771 121.223 0.209 0.000 2.296 571 L HA 0.491 4.833 4.340 0.004 0.000 0.286 571 L C -1.363 175.637 176.870 0.216 0.000 1.023 571 L CA -0.943 54.010 54.840 0.187 0.000 0.812 571 L CB 1.145 43.262 42.059 0.097 0.000 1.223 571 L HN 0.550 nan 8.230 nan 0.000 0.421 572 L N 5.296 126.654 121.223 0.225 0.000 2.257 572 L HA 0.404 4.746 4.340 0.004 0.000 0.290 572 L C -0.360 176.544 176.870 0.057 0.000 1.044 572 L CA 0.297 55.162 54.840 0.042 0.000 0.810 572 L CB 1.111 43.211 42.059 0.067 0.000 1.193 572 L HN 0.680 nan 8.230 nan 0.000 0.425 573 E N 5.955 126.105 120.200 -0.084 0.000 2.133 573 E HA 0.476 4.829 4.350 0.004 0.000 0.274 573 E C -1.380 175.147 176.600 -0.122 0.000 0.930 573 E CA -0.461 55.902 56.400 -0.062 0.000 0.770 573 E CB 0.918 30.573 29.700 -0.075 0.000 1.104 573 E HN 0.703 nan 8.360 nan 0.000 0.403 574 I N 3.329 123.833 120.570 -0.109 0.000 2.478 574 I HA 0.288 4.461 4.170 0.004 0.000 0.287 574 I C 0.719 176.593 176.117 -0.404 0.000 1.042 574 I CA -0.709 60.389 61.300 -0.337 0.000 1.067 574 I CB 2.022 39.806 38.000 -0.360 0.000 1.233 574 I HN 0.869 nan 8.210 nan 0.000 0.431 575 G N 4.233 112.742 108.800 -0.486 0.000 2.379 575 G HA2 -0.142 3.821 3.960 0.004 0.000 0.297 575 G HA3 -0.142 3.821 3.960 0.004 0.000 0.297 575 G C 1.047 175.973 174.900 0.044 0.000 1.004 575 G CA 0.870 45.891 45.100 -0.132 0.000 0.921 575 G HN 1.545 nan 8.290 nan 0.000 0.511 576 G N -1.953 106.835 108.800 -0.021 0.000 2.253 576 G HA2 -0.258 3.704 3.960 0.004 0.000 0.251 576 G HA3 -0.258 3.704 3.960 0.004 0.000 0.251 576 G C 0.573 175.435 174.900 -0.064 0.000 0.998 576 G CA 0.511 45.612 45.100 0.001 0.000 0.621 576 G HN 1.307 nan 8.290 nan 0.000 0.524 577 L N 0.939 122.073 121.223 -0.149 0.000 2.417 577 L HA 0.513 4.855 4.340 0.004 0.000 0.268 577 L C 0.363 177.021 176.870 -0.353 0.000 1.158 577 L CA -0.221 54.422 54.840 -0.328 0.000 0.819 577 L CB 0.834 42.587 42.059 -0.510 0.000 1.112 577 L HN 0.196 nan 8.230 nan 0.000 0.458 578 E N 2.856 122.789 120.200 -0.446 0.000 2.145 578 E HA 0.323 4.675 4.350 0.004 0.000 0.262 578 E C -1.432 174.901 176.600 -0.446 0.000 0.883 578 E CA -0.347 55.868 56.400 -0.308 0.000 0.748 578 E CB 1.281 30.887 29.700 -0.156 0.000 1.140 578 E HN 0.277 nan 8.360 nan 0.000 0.417 579 F N 1.996 121.921 119.950 -0.042 0.000 2.303 579 F HA 0.084 4.613 4.527 0.004 0.000 0.368 579 F C 1.550 177.385 175.800 0.059 0.000 1.105 579 F CA -0.472 57.526 58.000 -0.004 0.000 1.153 579 F CB 1.048 40.031 39.000 -0.028 0.000 1.362 579 F HN 0.407 nan 8.300 nan 0.000 0.511 580 S N 1.299 117.104 115.700 0.175 0.000 2.522 580 S HA 0.282 4.754 4.470 0.004 0.000 0.227 580 S C 0.750 175.473 174.600 0.205 0.000 0.986 580 S CA 0.208 58.503 58.200 0.159 0.000 0.929 580 S CB 0.056 63.322 63.200 0.109 0.000 0.769 580 S HN 0.494 nan 8.310 nan 0.000 0.529 581 A N 1.013 124.007 122.820 0.291 0.000 2.466 581 A HA 0.589 4.911 4.320 0.004 0.000 0.291 581 A C -0.131 177.698 177.584 0.409 0.000 1.234 581 A CA -0.665 51.577 52.037 0.341 0.000 0.752 581 A CB 0.230 19.461 19.000 0.385 0.000 1.153 581 A HN 0.988 nan 8.150 nan 0.000 0.458 582 C N 0.801 120.286 119.300 0.308 0.000 3.327 582 C HA 0.469 4.932 4.460 0.004 0.000 0.192 582 C C -2.737 172.388 174.990 0.224 0.000 1.603 582 C CA -1.872 57.301 59.018 0.258 0.000 1.222 582 C CB -0.277 27.649 27.740 0.311 0.000 1.981 582 C HN 0.569 nan 8.230 nan 0.000 0.563 583 P HA 0.219 nan 4.420 nan 0.000 0.262 583 P C -0.561 176.785 177.300 0.077 0.000 1.182 583 P CA 1.126 64.202 63.100 -0.040 0.000 0.761 583 P CB 0.291 31.951 31.700 -0.067 0.000 0.795 584 F N 0.206 120.102 119.950 -0.089 0.000 2.588 584 F HA 0.786 5.316 4.527 0.004 0.000 0.314 584 F C -0.667 175.058 175.800 -0.126 0.000 1.069 584 F CA -1.288 56.668 58.000 -0.073 0.000 0.931 584 F CB 1.621 40.443 39.000 -0.296 0.000 1.260 584 F HN 0.392 nan 8.300 nan 0.000 0.465 585 S N 0.179 116.013 115.700 0.224 0.000 2.556 585 S HA 0.929 5.401 4.470 0.004 0.000 0.271 585 S C -0.696 173.889 174.600 -0.025 0.000 1.135 585 S CA -0.171 58.078 58.200 0.081 0.000 0.858 585 S CB 1.483 64.788 63.200 0.175 0.000 1.114 585 S HN 1.461 nan 8.310 nan 0.000 0.468 586 G N 0.054 108.784 108.800 -0.118 0.000 3.190 586 G HA2 0.724 4.686 3.960 0.004 0.000 0.191 586 G HA3 0.724 4.686 3.960 0.004 0.000 0.191 586 G C -1.347 173.563 174.900 0.017 0.000 1.523 586 G CA -0.088 44.856 45.100 -0.261 0.000 0.842 586 G HN 1.254 nan 8.290 nan 0.000 0.782 587 W N -1.652 119.645 121.300 -0.006 0.000 3.066 587 W HA 0.761 5.423 4.660 0.004 0.000 0.330 587 W C -1.768 174.737 176.519 -0.023 0.000 1.253 587 W CA -2.212 55.143 57.345 0.017 0.000 1.187 587 W CB 0.288 29.804 29.460 0.095 0.000 1.434 587 W HN 0.420 nan 8.180 nan 0.000 0.572 588 Y N 2.577 123.069 120.300 0.320 0.000 2.336 588 Y HA 0.340 4.892 4.550 0.004 0.000 0.331 588 Y C 0.953 176.908 175.900 0.092 0.000 1.211 588 Y CA -0.595 57.566 58.100 0.102 0.000 1.346 588 Y CB 1.268 39.680 38.460 -0.080 0.000 1.271 588 Y HN 0.419 nan 8.280 nan 0.000 0.538 589 M N 2.242 121.981 119.600 0.232 0.000 2.209 589 M HA 0.323 4.806 4.480 0.004 0.000 0.355 589 M C 1.127 177.419 176.300 -0.015 0.000 1.171 589 M CA -0.026 55.341 55.300 0.112 0.000 1.069 589 M CB 1.256 33.897 32.600 0.069 0.000 1.622 589 M HN 0.896 nan 8.290 nan 0.000 0.459 590 G N 1.367 110.115 108.800 -0.087 0.000 2.503 590 G HA2 -0.284 3.679 3.960 0.004 0.000 0.221 590 G HA3 -0.284 3.679 3.960 0.004 0.000 0.221 590 G C 1.153 175.892 174.900 -0.268 0.000 1.131 590 G CA 1.676 46.640 45.100 -0.227 0.000 0.756 590 G HN 0.883 nan 8.290 nan 0.000 0.572 591 T N -0.799 113.636 114.554 -0.200 0.000 2.929 591 T HA -0.037 4.315 4.350 0.004 0.000 0.271 591 T C 1.910 176.444 174.700 -0.278 0.000 1.085 591 T CA 1.581 63.524 62.100 -0.262 0.000 1.125 591 T CB -0.259 68.423 68.868 -0.309 0.000 0.874 591 T HN 0.534 nan 8.240 nan 0.000 0.494 592 E N 0.897 120.951 120.200 -0.243 0.000 2.077 592 E HA -0.043 4.310 4.350 0.004 0.000 0.193 592 E C 2.048 178.366 176.600 -0.470 0.000 0.989 592 E CA 1.366 57.630 56.400 -0.228 0.000 0.800 592 E CB -0.281 29.426 29.700 0.011 0.000 0.746 592 E HN 0.599 nan 8.360 nan 0.000 0.452 593 I N 0.203 120.328 120.570 -0.740 0.000 2.385 593 I HA -0.041 4.131 4.170 0.004 0.000 0.244 593 I C 2.586 178.131 176.117 -0.953 0.000 1.089 593 I CA 0.876 61.466 61.300 -1.183 0.000 1.410 593 I CB -0.432 36.711 38.000 -1.429 0.000 1.117 593 I HN 0.090 nan 8.210 nan 0.000 0.429 594 G N 0.457 108.902 108.800 -0.592 0.000 2.422 594 G HA2 -0.113 3.849 3.960 0.004 0.000 0.218 594 G HA3 -0.113 3.849 3.960 0.004 0.000 0.218 594 G C 1.572 176.390 174.900 -0.137 0.000 1.140 594 G CA 0.946 45.886 45.100 -0.267 0.000 0.775 594 G HN 0.220 nan 8.290 nan 0.000 0.545 595 V N 0.097 119.889 119.914 -0.204 0.000 2.490 595 V HA 0.084 4.206 4.120 0.004 0.000 0.238 595 V C 2.765 178.786 176.094 -0.122 0.000 1.056 595 V CA 0.833 63.048 62.300 -0.141 0.000 1.075 595 V CB -0.210 31.501 31.823 -0.186 0.000 0.746 595 V HN 0.115 nan 8.190 nan 0.000 0.479 596 R N 1.032 121.425 120.500 -0.179 0.000 2.052 596 R HA 0.017 4.359 4.340 0.004 0.000 0.226 596 R C 2.020 178.265 176.300 -0.091 0.000 1.145 596 R CA 1.284 57.304 56.100 -0.132 0.000 0.952 596 R CB -1.306 28.904 30.300 -0.149 0.000 0.847 596 R HN 0.461 nan 8.270 nan 0.000 0.431 597 N N 0.544 119.107 118.700 -0.229 0.000 2.166 597 N HA -0.131 4.612 4.740 0.004 0.000 0.186 597 N C 1.909 177.505 175.510 0.144 0.000 1.019 597 N CA 1.262 54.204 53.050 -0.180 0.000 0.856 597 N CB -0.325 37.659 38.487 -0.838 0.000 0.993 597 N HN 0.438 nan 8.380 nan 0.000 0.426 598 Y N -0.863 119.380 120.300 -0.096 0.000 2.436 598 Y HA 0.068 4.620 4.550 0.004 0.000 0.288 598 Y C 1.758 177.713 175.900 0.092 0.000 1.112 598 Y CA 0.104 58.228 58.100 0.041 0.000 1.220 598 Y CB 0.366 38.821 38.460 -0.008 0.000 1.073 598 Y HN 0.060 nan 8.280 nan 0.000 0.552 599 C N -0.653 118.763 119.300 0.193 0.000 3.070 599 C HA 0.165 4.627 4.460 0.004 0.000 0.280 599 C C 0.248 175.282 174.990 0.075 0.000 1.264 599 C CA -0.658 58.434 59.018 0.123 0.000 1.690 599 C CB -0.777 27.011 27.740 0.078 0.000 2.049 599 C HN 0.228 nan 8.230 nan 0.000 0.636 600 D N 1.865 122.304 120.400 0.065 0.000 2.443 600 D HA 0.036 4.678 4.640 0.004 0.000 0.239 600 D C 1.044 177.381 176.300 0.061 0.000 1.136 600 D CA 0.393 54.416 54.000 0.040 0.000 0.879 600 D CB 0.511 41.332 40.800 0.035 0.000 1.195 600 D HN 0.179 nan 8.370 nan 0.000 0.443 601 N N 0.255 118.980 118.700 0.042 0.000 2.289 601 N HA -0.134 4.608 4.740 0.004 0.000 0.184 601 N C 1.227 176.763 175.510 0.044 0.000 1.016 601 N CA 0.642 53.720 53.050 0.046 0.000 0.872 601 N CB -0.032 38.476 38.487 0.035 0.000 0.973 601 N HN 0.364 nan 8.380 nan 0.000 0.433 602 S N -0.460 115.264 115.700 0.040 0.000 2.605 602 S HA 0.255 4.727 4.470 0.004 0.000 0.217 602 S C 1.033 175.657 174.600 0.040 0.000 0.958 602 S CA -0.309 57.912 58.200 0.035 0.000 0.919 602 S CB 0.647 63.867 63.200 0.034 0.000 0.780 602 S HN 0.013 nan 8.310 nan 0.000 0.507 603 R N 0.089 120.628 120.500 0.064 0.000 3.066 603 R HA 0.393 4.735 4.340 0.004 0.000 0.143 603 R C 0.676 177.010 176.300 0.057 0.000 1.187 603 R CA -0.557 55.598 56.100 0.091 0.000 0.722 603 R CB -1.026 29.392 30.300 0.197 0.000 1.366 603 R HN 0.271 nan 8.270 nan 0.000 0.421 604 Y N 1.621 122.030 120.300 0.182 0.000 2.497 604 Y HA -0.110 4.443 4.550 0.004 0.000 0.292 604 Y C 0.650 176.613 175.900 0.105 0.000 1.137 604 Y CA 1.052 59.249 58.100 0.161 0.000 1.285 604 Y CB -0.354 38.254 38.460 0.247 0.000 0.991 604 Y HN 0.494 nan 8.280 nan 0.000 0.556 605 N N 0.753 119.586 118.700 0.223 0.000 2.669 605 N HA -0.230 4.513 4.740 0.004 0.000 0.266 605 N C 0.275 175.872 175.510 0.144 0.000 1.024 605 N CA 0.823 53.963 53.050 0.149 0.000 0.766 605 N CB -1.230 37.315 38.487 0.096 0.000 0.898 605 N HN 0.666 nan 8.380 nan 0.000 0.548 606 I N -2.585 118.078 120.570 0.156 0.000 3.883 606 I HA 0.119 4.291 4.170 0.004 0.000 0.326 606 I C 1.513 177.709 176.117 0.133 0.000 1.283 606 I CA -0.440 60.928 61.300 0.113 0.000 1.161 606 I CB -0.089 37.940 38.000 0.048 0.000 1.012 606 I HN 0.181 nan 8.210 nan 0.000 0.421 607 L N 1.247 122.567 121.223 0.163 0.000 2.013 607 L HA -0.202 4.140 4.340 0.004 0.000 0.212 607 L C 2.679 179.730 176.870 0.301 0.000 1.073 607 L CA 1.883 56.853 54.840 0.216 0.000 0.753 607 L CB -0.589 41.569 42.059 0.164 0.000 0.890 607 L HN 0.383 nan 8.230 nan 0.000 0.432 608 E N -0.173 120.188 120.200 0.267 0.000 2.023 608 E HA -0.318 4.034 4.350 0.004 0.000 0.196 608 E C 2.047 178.676 176.600 0.049 0.000 1.003 608 E CA 1.678 58.186 56.400 0.179 0.000 0.809 608 E CB -0.212 29.546 29.700 0.098 0.000 0.755 608 E HN 0.482 nan 8.360 nan 0.000 0.449 609 E N 0.774 120.990 120.200 0.027 0.000 2.130 609 E HA -0.201 4.152 4.350 0.004 0.000 0.196 609 E C 2.108 178.671 176.600 -0.062 0.000 0.998 609 E CA 1.355 57.732 56.400 -0.038 0.000 0.806 609 E CB 0.151 29.835 29.700 -0.026 0.000 0.738 609 E HN 0.045 nan 8.360 nan 0.000 0.459 610 V N 0.958 120.895 119.914 0.037 0.000 2.379 610 V HA -0.178 3.945 4.120 0.004 0.000 0.245 610 V C 2.476 178.614 176.094 0.073 0.000 1.044 610 V CA 1.582 63.952 62.300 0.116 0.000 1.036 610 V CB -0.696 31.281 31.823 0.256 0.000 0.664 610 V HN 0.442 nan 8.190 nan 0.000 0.453 611 A N 0.054 122.949 122.820 0.124 0.000 1.940 611 A HA -0.245 4.078 4.320 0.004 0.000 0.219 611 A C 2.283 179.803 177.584 -0.107 0.000 1.176 611 A CA 2.013 54.117 52.037 0.112 0.000 0.631 611 A CB -0.414 18.752 19.000 0.277 0.000 0.814 611 A HN 0.561 nan 8.150 nan 0.000 0.446 612 K N -0.195 120.093 120.400 -0.186 0.000 2.002 612 K HA -0.127 4.196 4.320 0.004 0.000 0.209 612 K C 1.896 178.278 176.600 -0.362 0.000 1.048 612 K CA 1.404 57.535 56.287 -0.261 0.000 0.930 612 K CB -0.200 32.157 32.500 -0.237 0.000 0.714 612 K HN 0.228 nan 8.250 nan 0.000 0.438 613 K N 0.577 120.658 120.400 -0.532 0.000 2.211 613 K HA -0.103 4.219 4.320 0.004 0.000 0.204 613 K C 1.824 177.850 176.600 -0.957 0.000 1.047 613 K CA 1.318 57.005 56.287 -0.999 0.000 0.935 613 K CB -0.124 31.309 32.500 -1.777 0.000 0.728 613 K HN 0.314 nan 8.250 nan 0.000 0.452 614 M N 0.116 119.406 119.600 -0.518 0.000 2.495 614 M HA -0.024 4.458 4.480 0.004 0.000 0.237 614 M C -0.416 175.765 176.300 -0.198 0.000 1.131 614 M CA 0.052 55.186 55.300 -0.277 0.000 1.032 614 M CB -0.169 32.398 32.600 -0.054 0.000 1.513 614 M HN 0.017 nan 8.290 nan 0.000 0.488 615 D N 1.978 122.239 120.400 -0.232 0.000 2.812 615 D HA -0.161 4.481 4.640 0.004 0.000 0.237 615 D C -1.068 175.168 176.300 -0.108 0.000 1.162 615 D CA 0.437 54.332 54.000 -0.174 0.000 0.740 615 D CB -0.674 40.032 40.800 -0.156 0.000 1.000 615 D HN 0.297 nan 8.370 nan 0.000 0.416 616 L N 0.421 121.586 121.223 -0.096 0.000 2.387 616 L HA 0.401 4.743 4.340 0.004 0.000 0.266 616 L C 0.881 177.687 176.870 -0.107 0.000 1.059 616 L CA -0.970 53.853 54.840 -0.029 0.000 0.801 616 L CB 0.862 42.976 42.059 0.091 0.000 1.223 616 L HN 0.096 nan 8.230 nan 0.000 0.456 617 D N 1.984 122.355 120.400 -0.049 0.000 2.359 617 D HA 0.143 4.785 4.640 0.004 0.000 0.250 617 D C 0.303 176.475 176.300 -0.214 0.000 1.264 617 D CA 0.178 54.123 54.000 -0.092 0.000 0.911 617 D CB 0.811 41.607 40.800 -0.007 0.000 1.056 617 D HN 0.355 nan 8.370 nan 0.000 0.499 618 M N 2.779 122.091 119.600 -0.479 0.000 2.453 618 M HA 0.170 4.652 4.480 0.004 0.000 0.239 618 M C 1.585 177.635 176.300 -0.417 0.000 1.151 618 M CA -0.132 54.583 55.300 -0.975 0.000 0.989 618 M CB 0.522 32.358 32.600 -1.272 0.000 1.548 618 M HN 0.143 nan 8.290 nan 0.000 0.479 619 R N 1.831 122.222 120.500 -0.183 0.000 2.153 619 R HA 0.015 4.357 4.340 0.004 0.000 0.218 619 R C 0.138 176.454 176.300 0.027 0.000 1.072 619 R CA 0.812 56.871 56.100 -0.069 0.000 0.990 619 R CB 0.048 30.317 30.300 -0.052 0.000 0.889 619 R HN 0.342 nan 8.270 nan 0.000 0.452 620 K N -0.634 119.825 120.400 0.098 0.000 2.535 620 K HA 0.194 4.517 4.320 0.004 0.000 0.251 620 K C 0.343 177.107 176.600 0.273 0.000 0.942 620 K CA -0.418 55.962 56.287 0.155 0.000 0.798 620 K CB 1.811 34.367 32.500 0.094 0.000 1.267 620 K HN -0.146 nan 8.250 nan 0.000 0.434 621 T N -1.303 113.395 114.554 0.240 0.000 2.778 621 T HA -0.250 4.102 4.350 0.004 0.000 0.269 621 T C 1.804 176.558 174.700 0.090 0.000 1.050 621 T CA 1.934 64.130 62.100 0.161 0.000 1.137 621 T CB -0.591 68.309 68.868 0.053 0.000 0.860 621 T HN 0.675 nan 8.240 nan 0.000 0.468 622 S N 1.871 117.626 115.700 0.091 0.000 2.537 622 S HA -0.072 4.401 4.470 0.004 0.000 0.240 622 S C 2.080 176.729 174.600 0.082 0.000 0.981 622 S CA 0.871 59.109 58.200 0.063 0.000 0.948 622 S CB -0.925 62.306 63.200 0.052 0.000 0.759 622 S HN 0.822 nan 8.310 nan 0.000 0.531 623 S N 1.617 117.404 115.700 0.145 0.000 2.527 623 S HA 0.234 4.707 4.470 0.004 0.000 0.222 623 S C 0.967 175.653 174.600 0.144 0.000 0.985 623 S CA 0.234 58.528 58.200 0.158 0.000 0.921 623 S CB -0.943 62.389 63.200 0.221 0.000 0.772 623 S HN 0.629 nan 8.310 nan 0.000 0.529 624 L N 0.950 122.224 121.223 0.086 0.000 3.717 624 L HA -0.166 4.176 4.340 0.004 0.000 0.411 624 L C 1.577 178.452 176.870 0.008 0.000 1.233 624 L CA 0.670 55.497 54.840 -0.022 0.000 0.917 624 L CB -2.418 39.643 42.059 0.003 0.000 1.902 624 L HN 0.743 nan 8.230 nan 0.000 0.894 625 W N -0.145 121.172 121.300 0.028 0.000 2.402 625 W HA -0.119 4.543 4.660 0.004 0.000 0.286 625 W C 1.709 178.254 176.519 0.043 0.000 1.221 625 W CA 1.189 58.553 57.345 0.032 0.000 1.257 625 W CB -0.654 28.817 29.460 0.018 0.000 1.120 625 W HN 0.272 nan 8.180 nan 0.000 0.551 626 K N 1.089 121.009 120.400 -0.801 0.000 2.057 626 K HA -0.159 4.163 4.320 0.004 0.000 0.207 626 K C 1.497 177.958 176.600 -0.231 0.000 1.049 626 K CA 2.345 58.213 56.287 -0.698 0.000 0.931 626 K CB -0.310 31.625 32.500 -0.942 0.000 0.714 626 K HN 0.053 nan 8.250 nan 0.000 0.440 627 D N 0.523 120.813 120.400 -0.183 0.000 2.144 627 D HA -0.136 4.506 4.640 0.004 0.000 0.200 627 D C 1.929 178.240 176.300 0.019 0.000 0.978 627 D CA 0.980 54.938 54.000 -0.069 0.000 0.833 627 D CB 0.012 40.776 40.800 -0.060 0.000 0.961 627 D HN 0.210 nan 8.370 nan 0.000 0.470 628 Q N 0.182 120.020 119.800 0.063 0.000 2.046 628 Q HA -0.030 4.312 4.340 0.004 0.000 0.200 628 Q C 2.314 178.422 176.000 0.180 0.000 0.975 628 Q CA 1.237 57.119 55.803 0.130 0.000 0.836 628 Q CB -0.155 28.680 28.738 0.162 0.000 0.896 628 Q HN 0.308 nan 8.270 nan 0.000 0.428 629 A N 0.923 123.864 122.820 0.203 0.000 1.933 629 A HA -0.184 4.138 4.320 0.004 0.000 0.218 629 A C 2.052 179.771 177.584 0.225 0.000 1.175 629 A CA 1.082 53.275 52.037 0.260 0.000 0.628 629 A CB -0.635 18.538 19.000 0.288 0.000 0.814 629 A HN 0.339 nan 8.150 nan 0.000 0.444 630 L N 0.031 121.334 121.223 0.134 0.000 2.012 630 L HA -0.155 4.188 4.340 0.004 0.000 0.210 630 L C 2.427 179.360 176.870 0.104 0.000 1.073 630 L CA 2.100 56.997 54.840 0.095 0.000 0.748 630 L CB -0.558 41.510 42.059 0.016 0.000 0.891 630 L HN 0.171 nan 8.230 nan 0.000 0.431 631 V N -0.205 119.772 119.914 0.104 0.000 2.332 631 V HA -0.258 3.865 4.120 0.004 0.000 0.248 631 V C 2.653 178.828 176.094 0.133 0.000 1.055 631 V CA 1.849 64.212 62.300 0.104 0.000 1.038 631 V CB -0.749 31.137 31.823 0.106 0.000 0.651 631 V HN 0.471 nan 8.190 nan 0.000 0.450 632 E N -0.003 120.326 120.200 0.215 0.000 2.077 632 E HA -0.157 4.196 4.350 0.004 0.000 0.193 632 E C 2.155 178.890 176.600 0.226 0.000 0.989 632 E CA 1.327 57.906 56.400 0.299 0.000 0.800 632 E CB -0.347 29.639 29.700 0.476 0.000 0.746 632 E HN 0.583 nan 8.360 nan 0.000 0.452 633 I N 1.174 121.905 120.570 0.269 0.000 2.226 633 I HA -0.291 3.882 4.170 0.004 0.000 0.245 633 I C 1.672 177.839 176.117 0.083 0.000 1.100 633 I CA 1.156 62.613 61.300 0.262 0.000 1.374 633 I CB -0.316 37.911 38.000 0.378 0.000 1.057 633 I HN 0.064 nan 8.210 nan 0.000 0.413 634 N N 0.697 119.429 118.700 0.053 0.000 2.331 634 N HA -0.038 4.705 4.740 0.004 0.000 0.180 634 N C 1.827 177.308 175.510 -0.047 0.000 1.019 634 N CA 0.847 53.889 53.050 -0.015 0.000 0.881 634 N CB -0.031 38.449 38.487 -0.013 0.000 0.972 634 N HN 0.277 nan 8.380 nan 0.000 0.435 635 I N 0.406 120.935 120.570 -0.068 0.000 2.252 635 I HA -0.217 3.956 4.170 0.004 0.000 0.245 635 I C 2.258 178.222 176.117 -0.255 0.000 1.102 635 I CA 0.749 61.951 61.300 -0.164 0.000 1.385 635 I CB -0.221 37.633 38.000 -0.243 0.000 1.064 635 I HN 0.158 nan 8.210 nan 0.000 0.414 636 A N 0.284 122.900 122.820 -0.340 0.000 1.902 636 A HA -0.143 4.179 4.320 0.004 0.000 0.217 636 A C 2.418 179.928 177.584 -0.124 0.000 1.181 636 A CA 1.649 53.442 52.037 -0.407 0.000 0.623 636 A CB -0.905 17.546 19.000 -0.915 0.000 0.818 636 A HN 0.231 nan 8.150 nan 0.000 0.443 637 V N 0.041 119.915 119.914 -0.068 0.000 2.295 637 V HA -0.256 3.867 4.120 0.004 0.000 0.246 637 V C 2.584 178.683 176.094 0.009 0.000 1.049 637 V CA 1.992 64.291 62.300 -0.002 0.000 1.024 637 V CB -0.785 30.948 31.823 -0.151 0.000 0.648 637 V HN 0.562 nan 8.190 nan 0.000 0.447 638 L N -1.315 119.879 121.223 -0.047 0.000 1.994 638 L HA -0.219 4.123 4.340 0.004 0.000 0.208 638 L C 2.519 179.428 176.870 0.064 0.000 1.071 638 L CA 2.167 56.996 54.840 -0.017 0.000 0.745 638 L CB -0.784 41.261 42.059 -0.022 0.000 0.892 638 L HN 0.399 nan 8.230 nan 0.000 0.431 639 Y N 0.669 120.914 120.300 -0.093 0.000 2.151 639 Y HA -0.318 4.235 4.550 0.004 0.000 0.284 639 Y C 2.750 178.629 175.900 -0.034 0.000 1.166 639 Y CA 1.826 59.865 58.100 -0.103 0.000 1.163 639 Y CB -0.333 37.997 38.460 -0.217 0.000 0.974 639 Y HN 0.096 nan 8.280 nan 0.000 0.511 640 S N -0.003 115.673 115.700 -0.041 0.000 2.356 640 S HA -0.155 4.317 4.470 0.004 0.000 0.223 640 S C 1.775 176.341 174.600 -0.058 0.000 1.032 640 S CA 1.434 59.577 58.200 -0.095 0.000 1.005 640 S CB -0.731 62.511 63.200 0.070 0.000 0.867 640 S HN 0.428 nan 8.310 nan 0.000 0.449 641 F N 2.074 121.954 119.950 -0.116 0.000 2.102 641 F HA -0.094 4.436 4.527 0.004 0.000 0.298 641 F C 2.666 178.398 175.800 -0.114 0.000 1.105 641 F CA 1.087 59.039 58.000 -0.080 0.000 1.239 641 F CB -0.761 38.218 39.000 -0.036 0.000 0.991 641 F HN 0.215 nan 8.300 nan 0.000 0.474 642 Q N -0.669 119.162 119.800 0.051 0.000 2.084 642 Q HA -0.161 4.181 4.340 0.004 0.000 0.202 642 Q C 2.344 178.263 176.000 -0.136 0.000 0.978 642 Q CA 1.816 57.594 55.803 -0.042 0.000 0.844 642 Q CB -0.453 28.259 28.738 -0.044 0.000 0.898 642 Q HN 0.259 nan 8.270 nan 0.000 0.426 643 S N 1.060 116.599 115.700 -0.269 0.000 2.382 643 S HA -0.122 4.350 4.470 0.004 0.000 0.228 643 S C 0.987 175.465 174.600 -0.203 0.000 1.027 643 S CA 1.259 59.266 58.200 -0.322 0.000 0.991 643 S CB -0.096 62.762 63.200 -0.571 0.000 0.823 643 S HN 0.316 nan 8.310 nan 0.000 0.469 644 D N 0.574 120.863 120.400 -0.185 0.000 2.339 644 D HA 0.151 4.793 4.640 0.004 0.000 0.217 644 D C 0.011 176.239 176.300 -0.119 0.000 1.050 644 D CA 0.127 54.034 54.000 -0.155 0.000 0.856 644 D CB -0.041 40.640 40.800 -0.198 0.000 0.922 644 D HN 0.286 nan 8.370 nan 0.000 0.518 645 K N -0.492 119.849 120.400 -0.098 0.000 3.150 645 K HA -0.137 4.186 4.320 0.004 0.000 0.267 645 K C -0.890 175.675 176.600 -0.058 0.000 1.028 645 K CA 0.098 56.342 56.287 -0.072 0.000 0.753 645 K CB -1.601 30.858 32.500 -0.070 0.000 1.288 645 K HN 0.010 nan 8.250 nan 0.000 0.473 646 V N 1.337 121.230 119.914 -0.034 0.000 2.384 646 V HA 0.133 4.256 4.120 0.004 0.000 0.287 646 V C 0.748 176.921 176.094 0.132 0.000 1.020 646 V CA -0.717 61.596 62.300 0.021 0.000 0.850 646 V CB 1.843 33.620 31.823 -0.077 0.000 0.987 646 V HN 0.264 nan 8.190 nan 0.000 0.436 647 T N 6.568 121.146 114.554 0.040 0.000 2.891 647 T HA 0.334 4.686 4.350 0.004 0.000 0.296 647 T C -0.222 174.516 174.700 0.064 0.000 1.025 647 T CA 1.032 63.076 62.100 -0.093 0.000 1.149 647 T CB 0.032 68.688 68.868 -0.354 0.000 1.007 647 T HN 0.598 nan 8.240 nan 0.000 0.528 648 I N 2.262 122.813 120.570 -0.030 0.000 2.882 648 I HA 0.602 4.774 4.170 0.004 0.000 0.298 648 I C -1.660 174.477 176.117 0.033 0.000 1.462 648 I CA -0.925 60.409 61.300 0.057 0.000 1.000 648 I CB 1.854 39.818 38.000 -0.061 0.000 1.340 648 I HN 0.461 nan 8.210 nan 0.000 0.462 649 V N 4.884 124.876 119.914 0.130 0.000 2.709 649 V HA 0.514 4.637 4.120 0.004 0.000 0.308 649 V C -1.186 174.956 176.094 0.079 0.000 1.062 649 V CA -0.241 62.134 62.300 0.125 0.000 0.901 649 V CB 2.242 34.222 31.823 0.262 0.000 1.003 649 V HN 0.883 nan 8.190 nan 0.000 0.425 650 D N 3.759 124.185 120.400 0.044 0.000 2.354 650 D HA 0.215 4.857 4.640 0.004 0.000 0.247 650 D C 1.230 177.531 176.300 0.002 0.000 1.138 650 D CA 0.082 54.094 54.000 0.020 0.000 0.958 650 D CB 0.513 41.298 40.800 -0.025 0.000 1.144 650 D HN 0.737 nan 8.370 nan 0.000 0.458 651 H N -0.109 118.884 119.070 -0.128 0.000 2.491 651 H HA -0.128 4.430 4.556 0.004 0.000 0.290 651 H C 0.965 176.183 175.328 -0.183 0.000 1.050 651 H CA 1.244 57.182 56.048 -0.184 0.000 1.309 651 H CB -0.558 29.038 29.762 -0.278 0.000 1.392 651 H HN 0.519 nan 8.280 nan 0.000 0.554 652 H N 0.707 119.583 119.070 -0.324 0.000 2.307 652 H HA -0.057 4.501 4.556 0.004 0.000 0.303 652 H C 2.462 177.767 175.328 -0.039 0.000 1.073 652 H CA 1.394 57.339 56.048 -0.171 0.000 1.338 652 H CB -0.199 29.427 29.762 -0.227 0.000 1.389 652 H HN 0.384 nan 8.280 nan 0.000 0.503 653 S N 0.494 116.244 115.700 0.083 0.000 2.368 653 S HA -0.130 4.342 4.470 0.004 0.000 0.225 653 S C 2.407 177.075 174.600 0.112 0.000 1.030 653 S CA 1.197 59.449 58.200 0.088 0.000 0.999 653 S CB -0.287 62.956 63.200 0.072 0.000 0.844 653 S HN 0.473 nan 8.310 nan 0.000 0.459 654 A N 0.803 123.689 122.820 0.111 0.000 1.902 654 A HA -0.073 4.249 4.320 0.004 0.000 0.217 654 A C 2.478 180.161 177.584 0.165 0.000 1.181 654 A CA 2.367 54.490 52.037 0.143 0.000 0.623 654 A CB -1.601 17.473 19.000 0.124 0.000 0.818 654 A HN 0.782 nan 8.150 nan 0.000 0.443 655 T N -2.223 112.412 114.554 0.135 0.000 2.857 655 T HA -0.125 4.227 4.350 0.004 0.000 0.266 655 T C 1.746 176.578 174.700 0.219 0.000 1.048 655 T CA 1.429 63.633 62.100 0.174 0.000 1.139 655 T CB -0.308 68.629 68.868 0.116 0.000 0.874 655 T HN 0.610 nan 8.240 nan 0.000 0.455 656 E N 1.605 121.906 120.200 0.168 0.000 2.051 656 E HA -0.192 4.160 4.350 0.004 0.000 0.192 656 E C 2.453 179.142 176.600 0.149 0.000 0.991 656 E CA 1.623 58.111 56.400 0.146 0.000 0.799 656 E CB -0.227 29.541 29.700 0.113 0.000 0.748 656 E HN 0.744 nan 8.360 nan 0.000 0.449 657 S N 0.052 115.848 115.700 0.160 0.000 2.382 657 S HA -0.193 4.279 4.470 0.004 0.000 0.228 657 S C 1.947 176.665 174.600 0.197 0.000 1.027 657 S CA 0.987 59.281 58.200 0.157 0.000 0.991 657 S CB -0.733 62.561 63.200 0.157 0.000 0.823 657 S HN 0.429 nan 8.310 nan 0.000 0.469 658 F N 2.392 122.411 119.950 0.115 0.000 2.171 658 F HA 0.020 4.549 4.527 0.004 0.000 0.300 658 F C 1.977 177.877 175.800 0.166 0.000 1.090 658 F CA 0.957 59.046 58.000 0.148 0.000 1.293 658 F CB -0.264 38.804 39.000 0.113 0.000 1.013 658 F HN 0.126 nan 8.300 nan 0.000 0.486 659 I N 0.576 121.206 120.570 0.100 0.000 2.252 659 I HA -0.265 3.908 4.170 0.004 0.000 0.245 659 I C 2.232 178.312 176.117 -0.062 0.000 1.102 659 I CA 1.433 62.735 61.300 0.003 0.000 1.385 659 I CB -1.225 36.837 38.000 0.105 0.000 1.064 659 I HN 0.200 nan 8.210 nan 0.000 0.414 660 K N -0.381 120.022 120.400 0.004 0.000 2.057 660 K HA -0.245 4.077 4.320 0.004 0.000 0.207 660 K C 2.176 178.765 176.600 -0.019 0.000 1.049 660 K CA 1.550 57.840 56.287 0.004 0.000 0.931 660 K CB -0.400 32.126 32.500 0.042 0.000 0.714 660 K HN 0.329 nan 8.250 nan 0.000 0.440 661 H N 1.004 120.001 119.070 -0.121 0.000 2.321 661 H HA -0.068 4.490 4.556 0.004 0.000 0.300 661 H C 2.056 177.258 175.328 -0.210 0.000 1.087 661 H CA 2.004 57.966 56.048 -0.144 0.000 1.319 661 H CB -0.063 29.606 29.762 -0.154 0.000 1.379 661 H HN 0.066 nan 8.280 nan 0.000 0.501 662 M N 0.132 119.428 119.600 -0.507 0.000 2.117 662 M HA -0.175 4.307 4.480 0.004 0.000 0.262 662 M C 1.879 178.103 176.300 -0.127 0.000 1.065 662 M CA 2.132 57.167 55.300 -0.441 0.000 1.114 662 M CB -0.024 32.305 32.600 -0.452 0.000 1.361 662 M HN 0.463 nan 8.290 nan 0.000 0.408 663 E N -0.128 119.999 120.200 -0.123 0.000 2.106 663 E HA -0.213 4.140 4.350 0.004 0.000 0.192 663 E C 1.742 178.331 176.600 -0.017 0.000 0.984 663 E CA 1.316 57.682 56.400 -0.058 0.000 0.806 663 E CB -0.439 29.218 29.700 -0.072 0.000 0.750 663 E HN 0.670 nan 8.360 nan 0.000 0.458 664 N N 0.729 119.386 118.700 -0.071 0.000 2.120 664 N HA -0.196 4.546 4.740 0.004 0.000 0.188 664 N C 1.707 177.175 175.510 -0.070 0.000 1.024 664 N CA 0.829 53.846 53.050 -0.054 0.000 0.852 664 N CB 0.195 38.655 38.487 -0.047 0.000 1.003 664 N HN 0.100 nan 8.380 nan 0.000 0.424 665 E N 0.043 120.133 120.200 -0.183 0.000 2.110 665 E HA -0.178 4.174 4.350 0.004 0.000 0.193 665 E C 1.732 178.264 176.600 -0.113 0.000 0.988 665 E CA 0.883 57.156 56.400 -0.212 0.000 0.804 665 E CB -0.369 29.081 29.700 -0.415 0.000 0.745 665 E HN 0.541 nan 8.360 nan 0.000 0.458 666 Y N 1.165 121.388 120.300 -0.128 0.000 2.181 666 Y HA -0.159 4.394 4.550 0.004 0.000 0.288 666 Y C 2.607 178.485 175.900 -0.037 0.000 1.146 666 Y CA 1.521 59.585 58.100 -0.059 0.000 1.164 666 Y CB -0.098 38.338 38.460 -0.041 0.000 0.982 666 Y HN -0.028 nan 8.280 nan 0.000 0.515 667 R N -1.590 118.979 120.500 0.115 0.000 2.075 667 R HA -0.140 4.202 4.340 0.004 0.000 0.232 667 R C 2.024 178.338 176.300 0.024 0.000 1.126 667 R CA 1.702 57.838 56.100 0.060 0.000 0.963 667 R CB -0.681 29.641 30.300 0.037 0.000 0.858 667 R HN 0.306 nan 8.270 nan 0.000 0.435 668 C N -1.095 118.207 119.300 0.004 0.000 2.735 668 C HA 0.248 4.710 4.460 0.004 0.000 0.271 668 C C 2.131 177.107 174.990 -0.023 0.000 1.281 668 C CA -0.289 58.727 59.018 -0.003 0.000 1.719 668 C CB -0.331 27.415 27.740 0.011 0.000 2.024 668 C HN 0.435 nan 8.230 nan 0.000 0.566 669 R N -0.055 120.410 120.500 -0.058 0.000 2.453 669 R HA 0.268 4.611 4.340 0.004 0.000 0.233 669 R C 1.452 177.684 176.300 -0.113 0.000 0.895 669 R CA 0.956 57.002 56.100 -0.089 0.000 1.028 669 R CB 0.444 30.664 30.300 -0.133 0.000 1.255 669 R HN 0.423 nan 8.270 nan 0.000 0.571 670 G N -0.212 108.518 108.800 -0.117 0.000 2.157 670 G HA2 -0.143 3.819 3.960 0.004 0.000 0.239 670 G HA3 -0.143 3.819 3.960 0.004 0.000 0.239 670 G C 0.125 174.851 174.900 -0.290 0.000 0.982 670 G CA -0.033 44.992 45.100 -0.124 0.000 0.650 670 G HN 0.801 nan 8.290 nan 0.000 0.527 671 G N -2.341 106.155 108.800 -0.507 0.000 2.320 671 G HA2 0.542 4.505 3.960 0.004 0.000 0.297 671 G HA3 0.542 4.505 3.960 0.004 0.000 0.297 671 G C -0.972 173.557 174.900 -0.618 0.000 1.344 671 G CA 0.387 44.957 45.100 -0.884 0.000 0.851 671 G HN 1.798 nan 8.290 nan 0.000 0.567 672 C N 2.274 121.273 119.300 -0.503 0.000 3.140 672 C HA 0.591 5.053 4.460 0.004 0.000 0.374 672 C C -2.530 172.351 174.990 -0.183 0.000 1.055 672 C CA -1.086 57.783 59.018 -0.248 0.000 1.315 672 C CB 0.570 28.215 27.740 -0.158 0.000 1.732 672 C HN 0.686 nan 8.230 nan 0.000 0.532 673 P HA 0.380 nan 4.420 nan 0.000 0.267 673 P C -0.559 176.635 177.300 -0.176 0.000 1.205 673 P CA 0.685 63.401 63.100 -0.639 0.000 0.765 673 P CB 1.068 32.156 31.700 -1.019 0.000 0.828 674 A N 2.496 125.288 122.820 -0.046 0.000 2.488 674 A HA 0.402 4.725 4.320 0.004 0.000 0.298 674 A C -1.021 176.627 177.584 0.106 0.000 1.044 674 A CA -0.568 51.537 52.037 0.112 0.000 0.693 674 A CB 1.295 20.491 19.000 0.327 0.000 1.272 674 A HN 0.453 nan 8.150 nan 0.000 0.402 675 D N 1.970 122.425 120.400 0.092 0.000 2.428 675 D HA 0.133 4.776 4.640 0.004 0.000 0.221 675 D C 0.786 177.228 176.300 0.235 0.000 1.123 675 D CA -0.465 53.623 54.000 0.146 0.000 0.869 675 D CB 0.347 41.196 40.800 0.081 0.000 1.032 675 D HN 0.596 nan 8.370 nan 0.000 0.506 676 W N 3.934 125.277 121.300 0.071 0.000 2.321 676 W HA -0.272 4.391 4.660 0.004 0.000 0.306 676 W C 1.737 178.291 176.519 0.059 0.000 1.217 676 W CA 1.217 58.591 57.345 0.049 0.000 1.257 676 W CB 0.012 29.479 29.460 0.011 0.000 1.145 676 W HN 0.309 nan 8.180 nan 0.000 0.509 677 V N -0.498 119.715 119.914 0.500 0.000 2.380 677 V HA -0.328 3.794 4.120 0.004 0.000 0.251 677 V C 1.611 177.804 176.094 0.165 0.000 1.063 677 V CA 2.169 64.698 62.300 0.380 0.000 1.055 677 V CB -0.976 31.080 31.823 0.388 0.000 0.657 677 V HN 0.307 nan 8.190 nan 0.000 0.455 678 W N -1.329 119.966 121.300 -0.009 0.000 2.630 678 W HA 0.204 4.866 4.660 0.004 0.000 0.271 678 W C 2.230 178.650 176.519 -0.164 0.000 1.244 678 W CA 0.022 57.328 57.345 -0.063 0.000 1.353 678 W CB -0.175 29.268 29.460 -0.028 0.000 1.080 678 W HN 0.076 nan 8.180 nan 0.000 0.594 679 I N -0.015 120.531 120.570 -0.040 0.000 2.252 679 I HA -0.111 4.062 4.170 0.004 0.000 0.245 679 I C 0.687 176.604 176.117 -0.333 0.000 1.102 679 I CA 0.851 62.001 61.300 -0.251 0.000 1.385 679 I CB -1.593 36.194 38.000 -0.355 0.000 1.064 679 I HN -0.417 nan 8.210 nan 0.000 0.414 680 V N 3.879 123.499 119.914 -0.490 0.000 2.540 680 V HA 0.030 4.152 4.120 0.004 0.000 0.297 680 V C -1.864 174.040 176.094 -0.316 0.000 1.024 680 V CA -0.893 61.101 62.300 -0.509 0.000 1.105 680 V CB -0.130 31.147 31.823 -0.910 0.000 0.938 680 V HN 0.140 nan 8.190 nan 0.000 0.482 681 P HA 0.111 nan 4.420 nan 0.000 0.268 681 P C -1.798 175.363 177.300 -0.232 0.000 1.208 681 P CA -1.063 61.902 63.100 -0.226 0.000 0.777 681 P CB 0.048 31.619 31.700 -0.215 0.000 0.875 682 P HA -0.018 nan 4.420 nan 0.000 0.242 682 P C -0.017 177.165 177.300 -0.196 0.000 1.197 682 P CA 1.204 64.177 63.100 -0.211 0.000 0.765 682 P CB -0.014 31.555 31.700 -0.218 0.000 0.936 683 M N -5.112 114.340 119.600 -0.247 0.000 2.569 683 M HA 0.498 4.980 4.480 0.004 0.000 0.279 683 M C -0.331 175.850 176.300 -0.198 0.000 1.253 683 M CA -0.650 54.520 55.300 -0.215 0.000 0.867 683 M CB 1.842 34.293 32.600 -0.249 0.000 1.727 683 M HN -0.375 nan 8.290 nan 0.000 0.467 684 S N 0.445 116.083 115.700 -0.102 0.000 3.477 684 S HA -0.192 4.281 4.470 0.004 0.000 0.357 684 S C 1.126 175.696 174.600 -0.051 0.000 1.083 684 S CA 0.949 59.131 58.200 -0.030 0.000 1.042 684 S CB -1.986 61.273 63.200 0.098 0.000 0.911 684 S HN 1.212 nan 8.310 nan 0.000 0.490 685 G N 2.317 111.057 108.800 -0.101 0.000 2.681 685 G HA2 -0.358 3.604 3.960 0.004 0.000 0.220 685 G HA3 -0.358 3.604 3.960 0.004 0.000 0.220 685 G C 1.462 176.235 174.900 -0.212 0.000 1.210 685 G CA 1.662 46.707 45.100 -0.090 0.000 0.783 685 G HN 1.298 nan 8.290 nan 0.000 0.609 686 S N 0.741 116.062 115.700 -0.632 0.000 2.555 686 S HA 0.042 4.514 4.470 0.004 0.000 0.230 686 S C 2.032 176.599 174.600 -0.055 0.000 0.978 686 S CA 0.952 58.663 58.200 -0.814 0.000 0.934 686 S CB -0.437 62.034 63.200 -1.215 0.000 0.766 686 S HN 0.739 nan 8.310 nan 0.000 0.533 687 I N 0.888 121.468 120.570 0.018 0.000 3.810 687 I HA 0.260 4.432 4.170 0.004 0.000 0.322 687 I C 0.329 176.579 176.117 0.221 0.000 1.288 687 I CA -0.343 61.042 61.300 0.141 0.000 1.143 687 I CB -0.704 37.376 38.000 0.133 0.000 1.012 687 I HN 0.211 nan 8.210 nan 0.000 0.423 688 T N -1.918 112.760 114.554 0.207 0.000 2.856 688 T HA 0.450 4.803 4.350 0.004 0.000 0.283 688 T C -1.589 173.282 174.700 0.286 0.000 1.008 688 T CA -1.951 60.281 62.100 0.220 0.000 0.997 688 T CB 2.070 71.017 68.868 0.131 0.000 0.992 688 T HN -0.114 nan 8.240 nan 0.000 0.454 689 P HA -0.127 nan 4.420 nan 0.000 0.219 689 P C 1.783 179.283 177.300 0.335 0.000 1.146 689 P CA 1.202 64.496 63.100 0.322 0.000 0.808 689 P CB -0.315 31.518 31.700 0.222 0.000 0.779 690 V N -3.681 116.376 119.914 0.237 0.000 2.594 690 V HA -0.202 3.921 4.120 0.004 0.000 0.253 690 V C 2.402 178.577 176.094 0.134 0.000 1.069 690 V CA 1.289 63.694 62.300 0.176 0.000 1.082 690 V CB -2.290 29.563 31.823 0.049 0.000 0.680 690 V HN -0.106 nan 8.190 nan 0.000 0.469 691 F N 1.774 121.694 119.950 -0.049 0.000 2.161 691 F HA -0.185 4.344 4.527 0.003 0.000 0.300 691 F C 2.445 178.362 175.800 0.195 0.000 1.089 691 F CA 2.284 60.263 58.000 -0.034 0.000 1.282 691 F CB -0.267 38.590 39.000 -0.239 0.000 1.010 691 F HN 0.281 nan 8.300 nan 0.000 0.485 692 H N -1.089 118.307 119.070 0.544 0.000 2.539 692 H HA 0.105 4.663 4.556 0.004 0.000 0.267 692 H C 0.325 175.893 175.328 0.401 0.000 0.982 692 H CA 0.224 56.547 56.048 0.458 0.000 1.146 692 H CB -0.148 29.863 29.762 0.414 0.000 1.382 692 H HN 0.257 nan 8.280 nan 0.000 0.577 693 Q N 1.980 122.052 119.800 0.454 0.000 2.331 693 Q HA 0.141 4.483 4.340 0.004 0.000 0.257 693 Q C -0.565 175.664 176.000 0.382 0.000 0.957 693 Q CA -0.349 55.673 55.803 0.365 0.000 0.923 693 Q CB 0.726 29.646 28.738 0.304 0.000 1.212 693 Q HN 0.221 nan 8.270 nan 0.000 0.443 694 E N 3.657 124.027 120.200 0.284 0.000 2.384 694 E HA 0.201 4.553 4.350 0.004 0.000 0.266 694 E C -0.487 176.248 176.600 0.224 0.000 1.012 694 E CA 0.329 56.858 56.400 0.215 0.000 0.901 694 E CB 0.791 30.604 29.700 0.189 0.000 0.967 694 E HN 0.604 nan 8.360 nan 0.000 0.435 695 M N 2.426 122.165 119.600 0.233 0.000 2.644 695 M HA 0.449 4.931 4.480 0.004 0.000 0.304 695 M C -0.962 175.458 176.300 0.199 0.000 1.215 695 M CA -0.772 54.683 55.300 0.259 0.000 0.871 695 M CB 1.716 34.516 32.600 0.335 0.000 1.740 695 M HN 0.239 nan 8.290 nan 0.000 0.464 696 L N 1.456 122.805 121.223 0.210 0.000 2.333 696 L HA 0.500 4.842 4.340 0.004 0.000 0.280 696 L C -0.720 176.216 176.870 0.111 0.000 1.004 696 L CA -0.423 54.536 54.840 0.200 0.000 0.820 696 L CB 1.731 43.974 42.059 0.305 0.000 1.247 696 L HN 0.708 nan 8.230 nan 0.000 0.416 697 N N 3.129 121.897 118.700 0.112 0.000 2.417 697 N HA 0.546 5.288 4.740 0.004 0.000 0.274 697 N C -1.720 173.853 175.510 0.105 0.000 0.987 697 N CA -0.404 52.651 53.050 0.008 0.000 0.912 697 N CB 1.246 39.759 38.487 0.043 0.000 1.177 697 N HN 0.480 nan 8.380 nan 0.000 0.490 698 Y N 0.015 120.331 120.300 0.026 0.000 2.638 698 Y HA 0.490 5.042 4.550 0.004 0.000 0.335 698 Y C -1.270 174.627 175.900 -0.005 0.000 1.155 698 Y CA -1.389 56.719 58.100 0.014 0.000 1.046 698 Y CB 0.768 39.247 38.460 0.031 0.000 1.303 698 Y HN 0.216 nan 8.280 nan 0.000 0.460 699 R N 2.214 122.826 120.500 0.187 0.000 2.255 699 R HA 0.692 5.035 4.340 0.004 0.000 0.326 699 R C -1.265 175.103 176.300 0.113 0.000 0.986 699 R CA -0.564 55.582 56.100 0.078 0.000 0.847 699 R CB 1.196 31.514 30.300 0.030 0.000 1.111 699 R HN 0.632 nan 8.270 nan 0.000 0.452 700 L N 1.732 122.992 121.223 0.062 0.000 2.333 700 L HA 0.586 4.928 4.340 0.004 0.000 0.269 700 L C 0.260 177.132 176.870 0.005 0.000 1.010 700 L CA -0.913 53.960 54.840 0.056 0.000 0.818 700 L CB 2.317 44.411 42.059 0.058 0.000 1.306 700 L HN 0.685 nan 8.230 nan 0.000 0.430 701 T N -1.236 113.327 114.554 0.016 0.000 2.912 701 T HA 0.606 4.958 4.350 0.004 0.000 0.288 701 T C -2.660 172.069 174.700 0.049 0.000 1.030 701 T CA -2.199 59.901 62.100 0.000 0.000 1.020 701 T CB 1.645 70.517 68.868 0.007 0.000 1.056 701 T HN 0.194 nan 8.240 nan 0.000 0.480 702 P HA 0.329 nan 4.420 nan 0.000 0.269 702 P C -0.505 176.696 177.300 -0.164 0.000 1.217 702 P CA -0.162 62.886 63.100 -0.087 0.000 0.783 702 P CB 0.420 32.054 31.700 -0.110 0.000 0.898 703 S N -0.287 115.259 115.700 -0.255 0.000 2.588 703 S HA 0.627 5.099 4.470 0.004 0.000 0.269 703 S C -1.426 172.929 174.600 -0.410 0.000 1.157 703 S CA -0.865 57.162 58.200 -0.288 0.000 0.824 703 S CB 0.640 63.754 63.200 -0.143 0.000 1.126 703 S HN 0.139 nan 8.310 nan 0.000 0.464 704 F N 1.328 121.213 119.950 -0.107 0.000 2.420 704 F HA 0.634 5.163 4.527 0.004 0.000 0.342 704 F C 0.774 176.475 175.800 -0.165 0.000 1.113 704 F CA -0.246 57.693 58.000 -0.102 0.000 1.059 704 F CB 1.415 40.342 39.000 -0.122 0.000 1.128 704 F HN 0.507 nan 8.300 nan 0.000 0.475 705 E N 2.289 122.521 120.200 0.053 0.000 2.359 705 E HA 0.289 4.642 4.350 0.004 0.000 0.266 705 E C -1.221 175.361 176.600 -0.031 0.000 0.920 705 E CA -0.889 55.460 56.400 -0.085 0.000 0.788 705 E CB 1.995 31.677 29.700 -0.030 0.000 1.279 705 E HN 0.504 nan 8.360 nan 0.000 0.438 706 Y N 0.820 121.126 120.300 0.010 0.000 2.314 706 Y HA 0.165 4.717 4.550 0.004 0.000 0.334 706 Y C 1.011 176.894 175.900 -0.028 0.000 1.266 706 Y CA -0.280 57.811 58.100 -0.015 0.000 1.391 706 Y CB 1.045 39.484 38.460 -0.035 0.000 1.306 706 Y HN 0.285 nan 8.280 nan 0.000 0.558 707 Q N 1.896 121.773 119.800 0.129 0.000 2.418 707 Q HA 0.497 4.839 4.340 0.004 0.000 0.282 707 Q C -3.108 172.840 176.000 -0.086 0.000 1.044 707 Q CA -2.363 53.446 55.803 0.009 0.000 0.813 707 Q CB 2.122 30.854 28.738 -0.009 0.000 1.428 707 Q HN 0.319 nan 8.270 nan 0.000 0.402 708 P HA 0.046 nan 4.420 nan 0.000 0.269 708 P C -0.718 176.341 177.300 -0.401 0.000 1.209 708 P CA -0.026 62.934 63.100 -0.233 0.000 0.776 708 P CB 0.520 32.103 31.700 -0.195 0.000 0.876 709 D N 3.426 123.464 120.400 -0.603 0.000 2.488 709 D HA -0.019 4.624 4.640 0.004 0.000 0.238 709 D C -0.918 174.726 176.300 -1.094 0.000 1.138 709 D CA -0.815 52.533 54.000 -1.086 0.000 0.873 709 D CB 0.571 40.246 40.800 -1.874 0.000 1.183 709 D HN 0.310 nan 8.370 nan 0.000 0.458 710 P HA -0.156 nan 4.420 nan 0.000 0.218 710 P C 1.399 178.157 177.300 -0.904 0.000 1.148 710 P CA 1.234 63.724 63.100 -1.016 0.000 0.822 710 P CB -0.142 30.671 31.700 -1.478 0.000 0.784 711 W N 0.507 121.356 121.300 -0.752 0.000 2.525 711 W HA 0.074 4.736 4.660 0.004 0.000 0.259 711 W C 1.319 177.852 176.519 0.023 0.000 1.253 711 W CA 0.391 57.615 57.345 -0.202 0.000 1.262 711 W CB -2.051 27.475 29.460 0.110 0.000 1.122 711 W HN -0.157 nan 8.180 nan 0.000 0.607 712 N N 0.302 118.848 118.700 -0.257 0.000 2.424 712 N HA -0.038 4.704 4.740 0.004 0.000 0.178 712 N C 1.516 176.995 175.510 -0.051 0.000 1.060 712 N CA 1.963 54.958 53.050 -0.092 0.000 0.901 712 N CB -0.130 38.224 38.487 -0.223 0.000 0.979 712 N HN 0.509 nan 8.380 nan 0.000 0.451 713 T N -3.873 110.621 114.554 -0.100 0.000 2.964 713 T HA 0.048 4.401 4.350 0.004 0.000 0.250 713 T C 0.633 175.330 174.700 -0.006 0.000 0.982 713 T CA -0.227 61.839 62.100 -0.057 0.000 0.959 713 T CB -0.189 68.614 68.868 -0.108 0.000 1.141 713 T HN 0.060 nan 8.240 nan 0.000 0.494 714 H N 1.876 120.886 119.070 -0.101 0.000 3.094 714 H HA 0.344 4.902 4.556 0.004 0.000 0.320 714 H C -0.506 174.774 175.328 -0.080 0.000 1.000 714 H CA 0.164 56.144 56.048 -0.113 0.000 1.413 714 H CB 0.347 30.033 29.762 -0.128 0.000 1.405 714 H HN 0.094 nan 8.280 nan 0.000 0.586 715 V N 7.410 126.901 119.914 -0.706 0.000 2.353 715 V HA 0.021 4.144 4.120 0.004 0.000 0.264 715 V C -0.193 175.494 176.094 -0.679 0.000 1.049 715 V CA -0.506 61.531 62.300 -0.438 0.000 0.896 715 V CB -0.467 31.196 31.823 -0.266 0.000 1.025 715 V HN 0.724 nan 8.190 nan 0.000 0.475 716 W N 5.006 126.168 121.300 -0.230 0.000 2.181 716 W HA 0.354 5.016 4.660 0.004 0.000 0.335 716 W C 0.782 177.278 176.519 -0.039 0.000 1.310 716 W CA -0.117 57.205 57.345 -0.038 0.000 1.226 716 W CB 0.493 30.017 29.460 0.106 0.000 1.155 716 W HN 0.421 nan 8.180 nan 0.000 0.565 717 K N 0.000 120.539 120.400 0.232 0.000 2.780 717 K HA 0.000 4.322 4.320 0.004 0.000 0.191 717 K CA 0.000 56.366 56.287 0.132 0.000 0.838 717 K CB 0.000 32.540 32.500 0.067 0.000 1.064 717 K HN 0.000 nan 8.250 nan 0.000 0.543