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 1b3q_1_B DATA FIRST_RESID 293 DATA SEQUENCE SQTVRVDIEK LDNLMDLMGE LVIARSRILE TLKKYNIKEL DESLSHLSRI DATA SEQUENCE TLDLQNVVMK IRMVPISFVF NRFPRMVRDL AKKMNKEVNF IMRGEDTELD DATA SEQUENCE RTFVEEIGEP LLHLLRNAID HGIEPKEERI AKGKPPIGTL ILSARHEGNN DATA SEQUENCE VVIEVEDDGR GIDKEKIIRK AIEKGLIDES KAATLSDQEI LNFLFVPGFS DATA SEQUENCE TKEKVSEVSG RGVGMDVVKN VVESLNGSMG IESEKDKGTK VTIRLPLTLA DATA SEQUENCE IICALLVKVN NLVYAIPIAN IDTILSISKE DIQRVQDRDV IVIRGEVIPV DATA SEQUENCE YRLWEVLQIX XXXXXXXMEA VIVRVGNRKY GIVVDDLLGQ DDIVIKSLGK DATA SEQUENCE VFSEVKEFSG AAILGDGSIA LIINVSGI 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 293 S HA 0.000 nan 4.470 nan 0.000 0.327 293 S C 0.000 174.600 174.600 -0.000 0.000 1.055 293 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 293 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 294 Q N 1.700 121.501 119.800 0.000 0.000 2.986 294 Q HA 0.670 5.010 4.340 -0.000 0.000 0.310 294 Q C 0.650 176.651 176.000 0.002 0.000 1.148 294 Q CA 0.660 56.464 55.803 0.002 0.000 0.373 294 Q CB 0.004 28.743 28.738 0.002 0.000 5.539 294 Q HN 0.800 nan 8.270 nan 0.000 0.325 295 T N -1.085 113.470 114.554 0.002 0.000 2.864 295 T HA 0.728 5.078 4.350 -0.000 0.000 0.289 295 T C -1.659 173.042 174.700 0.001 0.000 1.082 295 T CA -0.729 61.372 62.100 0.002 0.000 1.009 295 T CB 1.145 70.017 68.868 0.005 0.000 1.234 295 T HN 0.114 nan 8.240 nan 0.000 0.526 296 V N 2.503 122.417 119.914 0.001 0.000 2.709 296 V HA 0.566 4.686 4.120 -0.000 0.000 0.308 296 V C -0.318 175.776 176.094 -0.000 0.000 1.062 296 V CA -0.937 61.363 62.300 -0.000 0.000 0.901 296 V CB 2.054 33.876 31.823 -0.002 0.000 1.003 296 V HN 0.786 nan 8.190 nan 0.000 0.425 297 R N 2.640 123.140 120.500 0.000 0.000 2.202 297 R HA 0.600 4.940 4.340 -0.000 0.000 0.334 297 R C -1.025 175.274 176.300 -0.002 0.000 1.036 297 R CA -0.282 55.818 56.100 0.000 0.000 0.878 297 R CB 1.444 31.745 30.300 0.001 0.000 1.067 297 R HN 0.520 nan 8.270 nan 0.000 0.457 298 V N 3.318 123.230 119.914 -0.003 0.000 2.547 298 V HA 0.114 4.234 4.120 -0.000 0.000 0.299 298 V C -0.047 176.044 176.094 -0.005 0.000 1.040 298 V CA -0.999 61.299 62.300 -0.005 0.000 0.913 298 V CB 1.870 33.689 31.823 -0.007 0.000 0.992 298 V HN 0.634 nan 8.190 nan 0.000 0.449 299 D N 3.009 123.406 120.400 -0.005 0.000 2.455 299 D HA 0.086 4.726 4.640 -0.000 0.000 0.241 299 D C 1.413 177.709 176.300 -0.007 0.000 1.138 299 D CA 0.038 54.034 54.000 -0.005 0.000 0.877 299 D CB 1.027 41.824 40.800 -0.005 0.000 1.187 299 D HN 0.588 nan 8.370 nan 0.000 0.451 300 I N -1.224 119.342 120.570 -0.007 0.000 2.830 300 I HA -0.149 4.021 4.170 -0.000 0.000 0.263 300 I C 1.134 177.245 176.117 -0.010 0.000 1.230 300 I CA 0.808 62.101 61.300 -0.010 0.000 1.480 300 I CB -0.214 37.780 38.000 -0.010 0.000 1.095 300 I HN 0.088 nan 8.210 nan 0.000 0.455 301 E N 2.077 122.272 120.200 -0.008 0.000 2.106 301 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 301 E C 2.077 178.671 176.600 -0.009 0.000 0.984 301 E CA 1.272 57.667 56.400 -0.008 0.000 0.806 301 E CB -0.053 29.643 29.700 -0.007 0.000 0.750 301 E HN 0.543 nan 8.360 nan 0.000 0.458 302 K N 0.061 120.455 120.400 -0.009 0.000 2.098 302 K HA 0.074 4.394 4.320 -0.000 0.000 0.203 302 K C 2.034 178.627 176.600 -0.012 0.000 1.051 302 K CA 0.560 56.841 56.287 -0.010 0.000 0.957 302 K CB -0.020 32.474 32.500 -0.008 0.000 0.738 302 K HN 0.079 nan 8.250 nan 0.000 0.447 303 L N 1.292 122.507 121.223 -0.013 0.000 2.191 303 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 303 L C 1.506 178.365 176.870 -0.019 0.000 1.103 303 L CA 0.947 55.777 54.840 -0.017 0.000 0.769 303 L CB -0.344 41.704 42.059 -0.019 0.000 0.908 303 L HN 0.196 nan 8.230 nan 0.000 0.438 304 D N -0.318 120.072 120.400 -0.016 0.000 2.194 304 D HA -0.109 4.531 4.640 -0.000 0.000 0.204 304 D C 1.899 178.190 176.300 -0.014 0.000 0.964 304 D CA 0.749 54.739 54.000 -0.016 0.000 0.846 304 D CB -0.091 40.702 40.800 -0.013 0.000 0.962 304 D HN 0.360 nan 8.370 nan 0.000 0.490 305 N N 0.344 119.036 118.700 -0.013 0.000 2.166 305 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 305 N C 1.945 177.448 175.510 -0.013 0.000 1.019 305 N CA 0.350 53.393 53.050 -0.012 0.000 0.856 305 N CB 0.091 38.571 38.487 -0.010 0.000 0.993 305 N HN 0.172 nan 8.380 nan 0.000 0.426 306 L N 0.341 121.556 121.223 -0.014 0.000 2.083 306 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 306 L C 2.484 179.344 176.870 -0.016 0.000 1.083 306 L CA 0.782 55.613 54.840 -0.015 0.000 0.752 306 L CB -0.147 41.903 42.059 -0.016 0.000 0.899 306 L HN 0.208 nan 8.230 nan 0.000 0.433 307 M N 0.052 119.640 119.600 -0.019 0.000 2.099 307 M HA -0.204 4.276 4.480 -0.000 0.000 0.262 307 M C 1.711 178.002 176.300 -0.016 0.000 1.067 307 M CA 1.840 57.128 55.300 -0.021 0.000 1.124 307 M CB -0.418 32.167 32.600 -0.024 0.000 1.353 307 M HN 0.121 nan 8.290 nan 0.000 0.410 308 D N -0.296 120.096 120.400 -0.014 0.000 2.097 308 D HA -0.125 4.514 4.640 -0.000 0.000 0.197 308 D C 2.163 178.456 176.300 -0.012 0.000 0.984 308 D CA 1.391 55.383 54.000 -0.013 0.000 0.826 308 D CB -0.511 40.282 40.800 -0.013 0.000 0.973 308 D HN 0.364 nan 8.370 nan 0.000 0.460 309 L N 0.504 121.721 121.223 -0.011 0.000 2.083 309 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 309 L C 2.531 179.395 176.870 -0.009 0.000 1.083 309 L CA 0.717 55.551 54.840 -0.010 0.000 0.752 309 L CB -0.297 41.756 42.059 -0.009 0.000 0.899 309 L HN 0.068 nan 8.230 nan 0.000 0.433 310 M N -0.195 119.399 119.600 -0.010 0.000 2.229 310 M HA -0.113 4.366 4.480 -0.000 0.000 0.264 310 M C 2.035 178.329 176.300 -0.009 0.000 1.063 310 M CA 1.859 57.154 55.300 -0.010 0.000 1.114 310 M CB -0.585 32.007 32.600 -0.012 0.000 1.387 310 M HN 0.279 nan 8.290 nan 0.000 0.420 311 G N 0.495 109.289 108.800 -0.010 0.000 2.433 311 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 311 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 311 G C 1.227 176.122 174.900 -0.008 0.000 1.186 311 G CA 0.838 45.932 45.100 -0.009 0.000 0.779 311 G HN 0.617 nan 8.290 nan 0.000 0.543 312 E N 0.017 120.212 120.200 -0.008 0.000 2.118 312 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 312 E C 2.407 179.004 176.600 -0.004 0.000 0.992 312 E CA 0.484 56.880 56.400 -0.007 0.000 0.804 312 E CB -0.206 29.489 29.700 -0.007 0.000 0.741 312 E HN 0.364 nan 8.360 nan 0.000 0.458 313 L N 0.828 122.048 121.223 -0.004 0.000 2.046 313 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 313 L C 2.338 179.207 176.870 -0.000 0.000 1.077 313 L CA 1.066 55.905 54.840 -0.002 0.000 0.747 313 L CB -0.116 41.942 42.059 -0.002 0.000 0.896 313 L HN 0.072 nan 8.230 nan 0.000 0.432 314 V N 0.463 120.376 119.914 -0.002 0.000 2.295 314 V HA -0.334 3.786 4.120 -0.000 0.000 0.246 314 V C 2.396 178.490 176.094 -0.001 0.000 1.049 314 V CA 2.067 64.367 62.300 -0.001 0.000 1.024 314 V CB -0.421 31.400 31.823 -0.003 0.000 0.648 314 V HN 0.375 nan 8.190 nan 0.000 0.447 315 I N 0.633 121.201 120.570 -0.002 0.000 2.286 315 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 315 I C 2.641 178.758 176.117 0.001 0.000 1.115 315 I CA 1.438 62.737 61.300 -0.001 0.000 1.392 315 I CB -0.595 37.402 38.000 -0.003 0.000 1.065 315 I HN 0.286 nan 8.210 nan 0.000 0.418 316 A N 0.703 123.523 122.820 0.001 0.000 1.969 316 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 316 A C 2.469 180.056 177.584 0.005 0.000 1.169 316 A CA 1.390 53.428 52.037 0.003 0.000 0.635 316 A CB -0.570 18.431 19.000 0.001 0.000 0.810 316 A HN 0.361 nan 8.150 nan 0.000 0.445 317 R N -0.335 120.168 120.500 0.005 0.000 2.062 317 R HA -0.065 4.274 4.340 -0.000 0.000 0.229 317 R C 2.173 178.477 176.300 0.007 0.000 1.128 317 R CA 1.697 57.801 56.100 0.006 0.000 0.960 317 R CB -0.324 29.980 30.300 0.006 0.000 0.855 317 R HN 0.442 nan 8.270 nan 0.000 0.432 318 S N 0.753 116.456 115.700 0.005 0.000 2.382 318 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 318 S C 1.801 176.406 174.600 0.008 0.000 1.027 318 S CA 1.087 59.291 58.200 0.005 0.000 0.991 318 S CB -0.285 62.916 63.200 0.003 0.000 0.823 318 S HN 0.368 nan 8.310 nan 0.000 0.469 319 R N 0.782 121.288 120.500 0.009 0.000 2.082 319 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 319 R C 2.330 178.643 176.300 0.021 0.000 1.136 319 R CA 1.818 57.926 56.100 0.014 0.000 0.935 319 R CB -0.625 29.682 30.300 0.012 0.000 0.842 319 R HN 0.389 nan 8.270 nan 0.000 0.430 320 I N 1.180 121.761 120.570 0.018 0.000 2.163 320 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 320 I C 1.960 178.092 176.117 0.026 0.000 1.085 320 I CA 1.405 62.718 61.300 0.021 0.000 1.347 320 I CB -0.296 37.712 38.000 0.013 0.000 1.044 320 I HN 0.220 nan 8.210 nan 0.000 0.408 321 L N 0.661 121.895 121.223 0.018 0.000 2.012 321 L HA -0.254 4.085 4.340 -0.000 0.000 0.210 321 L C 2.550 179.432 176.870 0.021 0.000 1.073 321 L CA 2.258 57.108 54.840 0.016 0.000 0.748 321 L CB -1.115 40.950 42.059 0.009 0.000 0.891 321 L HN 0.441 nan 8.230 nan 0.000 0.431 322 E N -1.162 119.050 120.200 0.019 0.000 2.038 322 E HA -0.292 4.057 4.350 -0.000 0.000 0.195 322 E C 2.169 178.788 176.600 0.032 0.000 1.000 322 E CA 1.843 58.253 56.400 0.016 0.000 0.803 322 E CB -0.165 29.541 29.700 0.011 0.000 0.750 322 E HN 0.452 nan 8.360 nan 0.000 0.448 323 T N -0.304 114.286 114.554 0.061 0.000 2.881 323 T HA -0.130 4.220 4.350 -0.000 0.000 0.270 323 T C 1.809 176.617 174.700 0.180 0.000 1.068 323 T CA 0.913 63.092 62.100 0.132 0.000 1.131 323 T CB -0.106 68.850 68.868 0.147 0.000 0.871 323 T HN 0.070 nan 8.240 nan 0.000 0.479 324 L N 1.500 122.785 121.223 0.103 0.000 2.023 324 L HA 0.177 4.517 4.340 -0.000 0.000 0.205 324 L C 2.599 179.517 176.870 0.079 0.000 1.073 324 L CA 1.996 56.892 54.840 0.093 0.000 0.745 324 L CB -0.859 41.228 42.059 0.047 0.000 0.900 324 L HN 0.303 nan 8.230 nan 0.000 0.435 325 K N -0.209 120.214 120.400 0.040 0.000 2.113 325 K HA -0.274 4.046 4.320 -0.000 0.000 0.208 325 K C 2.220 178.813 176.600 -0.011 0.000 1.047 325 K CA 1.759 58.054 56.287 0.013 0.000 0.928 325 K CB -0.075 32.425 32.500 0.000 0.000 0.716 325 K HN 0.227 nan 8.250 nan 0.000 0.446 326 K N -0.072 120.309 120.400 -0.032 0.000 1.973 326 K HA -0.177 4.143 4.320 -0.000 0.000 0.212 326 K C 1.511 177.990 176.600 -0.203 0.000 1.047 326 K CA 1.721 57.911 56.287 -0.162 0.000 0.937 326 K CB -0.276 32.062 32.500 -0.270 0.000 0.721 326 K HN 0.204 nan 8.250 nan 0.000 0.440 327 Y N 1.058 121.355 120.300 -0.005 0.000 2.553 327 Y HA 0.058 4.608 4.550 -0.000 0.000 0.303 327 Y C -0.060 175.837 175.900 -0.006 0.000 1.194 327 Y CA 0.185 58.282 58.100 -0.005 0.000 1.305 327 Y CB -0.534 37.923 38.460 -0.005 0.000 1.045 327 Y HN 0.308 nan 8.280 nan 0.000 0.514 328 N N 0.910 119.665 118.700 0.091 0.000 2.482 328 N HA -0.193 4.547 4.740 -0.000 0.000 0.288 328 N C -1.756 173.789 175.510 0.057 0.000 1.319 328 N CA 0.251 53.334 53.050 0.054 0.000 0.671 328 N CB -0.921 37.586 38.487 0.034 0.000 0.911 328 N HN 0.184 nan 8.380 nan 0.000 0.531 329 I N 2.288 122.886 120.570 0.047 0.000 2.569 329 I HA 0.434 4.604 4.170 -0.000 0.000 0.296 329 I C 1.043 177.169 176.117 0.016 0.000 1.028 329 I CA -0.394 60.925 61.300 0.031 0.000 1.082 329 I CB 2.023 40.042 38.000 0.032 0.000 1.264 329 I HN 0.222 nan 8.210 nan 0.000 0.429 330 K N 3.391 123.795 120.400 0.007 0.000 2.504 330 K HA 0.107 4.427 4.320 -0.000 0.000 0.203 330 K C 1.408 178.002 176.600 -0.009 0.000 1.350 330 K CA 0.250 56.536 56.287 -0.001 0.000 0.953 330 K CB 0.248 32.748 32.500 -0.000 0.000 1.243 330 K HN 0.685 nan 8.250 nan 0.000 0.534 331 E N 1.333 121.527 120.200 -0.009 0.000 2.333 331 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 331 E C 1.221 177.806 176.600 -0.025 0.000 1.007 331 E CA 0.770 57.161 56.400 -0.016 0.000 0.845 331 E CB -0.244 29.448 29.700 -0.013 0.000 0.766 331 E HN 0.028 nan 8.360 nan 0.000 0.507 332 L N 2.188 123.397 121.223 -0.024 0.000 2.672 332 L HA 0.089 4.429 4.340 -0.000 0.000 0.236 332 L C 0.403 177.245 176.870 -0.046 0.000 1.186 332 L CA 0.503 55.323 54.840 -0.034 0.000 0.977 332 L CB -0.102 41.944 42.059 -0.022 0.000 1.203 332 L HN -0.191 nan 8.230 nan 0.000 0.448 333 D N -0.632 119.739 120.400 -0.049 0.000 2.194 333 D HA -0.170 4.470 4.640 -0.000 0.000 0.204 333 D C 1.800 178.042 176.300 -0.097 0.000 0.964 333 D CA 0.949 54.916 54.000 -0.055 0.000 0.846 333 D CB 0.279 41.057 40.800 -0.037 0.000 0.962 333 D HN 0.572 nan 8.370 nan 0.000 0.490 334 E N 0.303 120.419 120.200 -0.140 0.000 2.051 334 E HA -0.110 4.240 4.350 -0.000 0.000 0.189 334 E C 1.876 178.181 176.600 -0.491 0.000 0.979 334 E CA 0.787 57.025 56.400 -0.271 0.000 0.803 334 E CB 0.040 29.599 29.700 -0.236 0.000 0.761 334 E HN -0.010 nan 8.360 nan 0.000 0.451 335 S N -0.198 115.309 115.700 -0.322 0.000 2.423 335 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 335 S C 1.814 176.341 174.600 -0.121 0.000 1.014 335 S CA 0.482 58.538 58.200 -0.240 0.000 0.965 335 S CB -0.113 63.028 63.200 -0.099 0.000 0.785 335 S HN 0.241 nan 8.310 nan 0.000 0.495 336 L N 1.757 122.920 121.223 -0.100 0.000 2.131 336 L HA 0.062 4.401 4.340 -0.000 0.000 0.206 336 L C 2.653 179.511 176.870 -0.021 0.000 1.087 336 L CA 1.965 56.781 54.840 -0.040 0.000 0.767 336 L CB -0.956 41.083 42.059 -0.033 0.000 0.917 336 L HN 0.500 nan 8.230 nan 0.000 0.441 337 S N -2.037 113.632 115.700 -0.052 0.000 2.402 337 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 337 S C 2.002 176.674 174.600 0.120 0.000 1.021 337 S CA 0.985 59.192 58.200 0.012 0.000 0.974 337 S CB -0.637 62.563 63.200 -0.000 0.000 0.800 337 S HN 0.487 nan 8.310 nan 0.000 0.484 338 H N 1.483 120.553 119.070 -0.000 0.000 2.326 338 H HA 0.127 4.683 4.556 -0.000 0.000 0.301 338 H C 2.166 177.493 175.328 -0.001 0.000 1.081 338 H CA 1.300 57.347 56.048 -0.001 0.000 1.334 338 H CB -1.000 28.762 29.762 -0.001 0.000 1.385 338 H HN 0.424 nan 8.280 nan 0.000 0.504 339 L N 1.112 122.415 121.223 0.132 0.000 1.990 339 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 339 L C 2.339 179.238 176.870 0.048 0.000 1.072 339 L CA 2.432 57.313 54.840 0.068 0.000 0.755 339 L CB -1.020 41.062 42.059 0.039 0.000 0.889 339 L HN 0.316 nan 8.230 nan 0.000 0.432 340 S N -0.625 115.101 115.700 0.044 0.000 2.382 340 S HA -0.264 4.206 4.470 -0.000 0.000 0.228 340 S C 2.149 176.767 174.600 0.031 0.000 1.027 340 S CA 1.235 59.453 58.200 0.030 0.000 0.991 340 S CB -0.798 62.417 63.200 0.025 0.000 0.823 340 S HN 0.620 nan 8.310 nan 0.000 0.469 341 R N 1.259 121.786 120.500 0.045 0.000 2.062 341 R HA 0.034 4.373 4.340 -0.000 0.000 0.231 341 R C 2.313 178.622 176.300 0.016 0.000 1.136 341 R CA 1.634 57.752 56.100 0.031 0.000 0.948 341 R CB -0.458 29.863 30.300 0.036 0.000 0.845 341 R HN 0.479 nan 8.270 nan 0.000 0.430 342 I N 0.406 120.987 120.570 0.019 0.000 2.163 342 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 342 I C 2.195 178.316 176.117 0.006 0.000 1.085 342 I CA 1.708 63.013 61.300 0.007 0.000 1.347 342 I CB -0.513 37.494 38.000 0.013 0.000 1.044 342 I HN 0.272 nan 8.210 nan 0.000 0.408 343 T N 1.297 115.858 114.554 0.011 0.000 2.684 343 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 343 T C 1.932 176.634 174.700 0.002 0.000 1.036 343 T CA 1.498 63.602 62.100 0.007 0.000 1.148 343 T CB -0.409 68.465 68.868 0.009 0.000 0.863 343 T HN 0.200 nan 8.240 nan 0.000 0.436 344 L N 1.039 122.265 121.223 0.004 0.000 1.994 344 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 344 L C 2.197 179.065 176.870 -0.002 0.000 1.071 344 L CA 1.747 56.587 54.840 0.001 0.000 0.745 344 L CB -0.399 41.662 42.059 0.004 0.000 0.892 344 L HN 0.122 nan 8.230 nan 0.000 0.431 345 D N -0.724 119.675 120.400 -0.002 0.000 2.144 345 D HA -0.199 4.441 4.640 -0.000 0.000 0.199 345 D C 2.067 178.362 176.300 -0.008 0.000 0.984 345 D CA 1.225 55.221 54.000 -0.005 0.000 0.834 345 D CB -0.201 40.595 40.800 -0.007 0.000 0.955 345 D HN 0.248 nan 8.370 nan 0.000 0.465 346 L N 0.950 122.169 121.223 -0.007 0.000 2.017 346 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 346 L C 2.319 179.183 176.870 -0.011 0.000 1.073 346 L CA 1.764 56.599 54.840 -0.009 0.000 0.745 346 L CB -0.740 41.315 42.059 -0.006 0.000 0.894 346 L HN -0.027 nan 8.230 nan 0.000 0.432 347 Q N -0.514 119.280 119.800 -0.010 0.000 2.061 347 Q HA -0.260 4.079 4.340 -0.000 0.000 0.204 347 Q C 2.116 178.106 176.000 -0.017 0.000 0.984 347 Q CA 2.317 58.111 55.803 -0.014 0.000 0.846 347 Q CB -0.280 28.451 28.738 -0.012 0.000 0.902 347 Q HN 0.711 nan 8.270 nan 0.000 0.421 348 N N -0.664 118.027 118.700 -0.014 0.000 2.025 348 N HA -0.183 4.557 4.740 -0.000 0.000 0.194 348 N C 1.871 177.371 175.510 -0.016 0.000 1.044 348 N CA 1.444 54.485 53.050 -0.015 0.000 0.851 348 N CB -0.142 38.340 38.487 -0.009 0.000 1.036 348 N HN 0.167 nan 8.380 nan 0.000 0.422 349 V N 1.146 121.051 119.914 -0.014 0.000 2.490 349 V HA -0.140 3.980 4.120 -0.000 0.000 0.250 349 V C 2.054 178.136 176.094 -0.020 0.000 1.061 349 V CA 1.282 63.573 62.300 -0.016 0.000 1.064 349 V CB -0.082 31.733 31.823 -0.013 0.000 0.670 349 V HN 0.109 nan 8.190 nan 0.000 0.461 350 V N -0.183 119.718 119.914 -0.021 0.000 2.453 350 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 350 V C 2.465 178.538 176.094 -0.035 0.000 1.048 350 V CA 1.983 64.268 62.300 -0.026 0.000 1.049 350 V CB -0.441 31.368 31.823 -0.023 0.000 0.672 350 V HN 0.424 nan 8.190 nan 0.000 0.457 351 M N -0.688 118.891 119.600 -0.036 0.000 2.098 351 M HA -0.049 4.431 4.480 -0.000 0.000 0.262 351 M C 2.206 178.474 176.300 -0.053 0.000 1.072 351 M CA 1.480 56.750 55.300 -0.050 0.000 1.133 351 M CB -1.275 31.297 32.600 -0.046 0.000 1.344 351 M HN 0.149 nan 8.290 nan 0.000 0.414 352 K N 0.937 121.314 120.400 -0.037 0.000 2.107 352 K HA -0.170 4.150 4.320 -0.000 0.000 0.211 352 K C 1.885 178.459 176.600 -0.043 0.000 1.049 352 K CA 1.530 57.797 56.287 -0.033 0.000 0.927 352 K CB -0.721 31.766 32.500 -0.020 0.000 0.714 352 K HN 0.392 nan 8.250 nan 0.000 0.452 353 I N 0.838 121.384 120.570 -0.040 0.000 2.208 353 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 353 I C 2.162 178.248 176.117 -0.051 0.000 1.097 353 I CA 1.182 62.459 61.300 -0.039 0.000 1.363 353 I CB -0.204 37.777 38.000 -0.031 0.000 1.051 353 I HN 0.062 nan 8.210 nan 0.000 0.413 354 R N 0.389 120.849 120.500 -0.066 0.000 2.236 354 R HA 0.135 4.475 4.340 -0.000 0.000 0.208 354 R C 0.967 177.200 176.300 -0.110 0.000 1.036 354 R CA 0.460 56.508 56.100 -0.086 0.000 1.001 354 R CB -0.489 29.747 30.300 -0.107 0.000 0.896 354 R HN 0.387 nan 8.270 nan 0.000 0.464 355 M N 0.366 119.902 119.600 -0.107 0.000 2.157 355 M HA 0.163 4.643 4.480 -0.000 0.000 0.304 355 M C -0.001 176.201 176.300 -0.163 0.000 1.171 355 M CA 0.245 55.469 55.300 -0.126 0.000 1.157 355 M CB 0.864 33.411 32.600 -0.089 0.000 1.403 355 M HN -0.238 nan 8.290 nan 0.000 0.473 356 V N 1.276 121.049 119.914 -0.233 0.000 3.167 356 V HA 0.402 4.522 4.120 -0.000 0.000 0.293 356 V C -2.446 173.352 176.094 -0.493 0.000 1.379 356 V CA -1.345 60.692 62.300 -0.438 0.000 1.019 356 V CB 3.037 34.529 31.823 -0.552 0.000 1.115 356 V HN 0.686 nan 8.190 nan 0.000 0.442 357 P HA 0.233 nan 4.420 nan 0.000 0.271 357 P C 0.900 177.955 177.300 -0.408 0.000 1.216 357 P CA 0.214 63.065 63.100 -0.414 0.000 0.771 357 P CB 1.041 32.575 31.700 -0.277 0.000 0.864 358 I N 2.821 123.208 120.570 -0.304 0.000 2.850 358 I HA -0.249 3.921 4.170 -0.000 0.000 0.266 358 I C 1.983 177.944 176.117 -0.259 0.000 1.257 358 I CA 1.278 62.381 61.300 -0.329 0.000 1.465 358 I CB -0.049 37.607 38.000 -0.573 0.000 1.091 358 I HN 0.370 nan 8.210 nan 0.000 0.467 359 S N 0.369 115.991 115.700 -0.131 0.000 2.493 359 S HA -0.182 4.288 4.470 -0.000 0.000 0.243 359 S C 1.703 176.480 174.600 0.295 0.000 0.991 359 S CA 0.685 58.945 58.200 0.101 0.000 0.957 359 S CB -0.690 62.588 63.200 0.130 0.000 0.756 359 S HN 0.395 nan 8.310 nan 0.000 0.521 360 F N 1.233 121.165 119.950 -0.029 0.000 2.113 360 F HA 0.097 4.624 4.527 -0.000 0.000 0.297 360 F C 2.631 178.420 175.800 -0.018 0.000 1.103 360 F CA 0.265 58.255 58.000 -0.016 0.000 1.248 360 F CB -1.121 37.870 39.000 -0.015 0.000 0.999 360 F HN 0.275 nan 8.300 nan 0.000 0.475 361 V N -1.119 118.924 119.914 0.215 0.000 2.599 361 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 361 V C 2.316 178.397 176.094 -0.021 0.000 1.046 361 V CA 1.129 63.485 62.300 0.095 0.000 1.065 361 V CB -0.439 31.506 31.823 0.205 0.000 0.703 361 V HN 0.080 nan 8.190 nan 0.000 0.464 362 F N 1.814 121.740 119.950 -0.039 0.000 2.134 362 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 362 F C 2.255 178.030 175.800 -0.042 0.000 1.097 362 F CA 1.797 59.827 58.000 0.049 0.000 1.264 362 F CB -1.438 37.680 39.000 0.195 0.000 1.001 362 F HN 0.314 nan 8.300 nan 0.000 0.479 363 N N 0.053 118.861 118.700 0.180 0.000 2.258 363 N HA -0.226 4.513 4.740 -0.000 0.000 0.187 363 N C 1.661 177.176 175.510 0.008 0.000 1.012 363 N CA 0.989 54.099 53.050 0.101 0.000 0.870 363 N CB -0.176 38.356 38.487 0.075 0.000 0.977 363 N HN 0.385 nan 8.380 nan 0.000 0.434 364 R N -0.357 120.051 120.500 -0.154 0.000 2.299 364 R HA 0.042 4.382 4.340 -0.000 0.000 0.197 364 R C 0.862 177.109 176.300 -0.088 0.000 0.971 364 R CA 0.453 56.459 56.100 -0.156 0.000 1.030 364 R CB -0.232 29.939 30.300 -0.215 0.000 0.932 364 R HN 0.086 nan 8.270 nan 0.000 0.477 365 F N 2.031 122.027 119.950 0.076 0.000 2.163 365 F HA 0.143 4.669 4.527 -0.000 0.000 0.297 365 F C -0.605 175.142 175.800 -0.088 0.000 1.094 365 F CA -0.140 57.853 58.000 -0.012 0.000 1.290 365 F CB -1.621 37.381 39.000 0.004 0.000 1.017 365 F HN -0.012 nan 8.300 nan 0.000 0.483 366 P HA -0.224 nan 4.420 nan 0.000 0.215 366 P C 1.774 179.106 177.300 0.052 0.000 1.163 366 P CA 2.080 65.299 63.100 0.200 0.000 0.894 366 P CB -0.110 31.750 31.700 0.267 0.000 0.791 367 R N -0.662 119.872 120.500 0.057 0.000 2.073 367 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 367 R C 2.250 178.548 176.300 -0.004 0.000 1.134 367 R CA 1.902 58.016 56.100 0.024 0.000 0.952 367 R CB -0.699 29.615 30.300 0.023 0.000 0.850 367 R HN 0.117 nan 8.270 nan 0.000 0.433 368 M N -0.129 119.476 119.600 0.009 0.000 2.108 368 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 368 M C 2.218 178.467 176.300 -0.084 0.000 1.066 368 M CA 1.486 56.784 55.300 -0.004 0.000 1.107 368 M CB -0.065 32.583 32.600 0.080 0.000 1.356 368 M HN 0.081 nan 8.290 nan 0.000 0.406 369 V N -0.098 119.706 119.914 -0.183 0.000 2.427 369 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 369 V C 2.391 178.380 176.094 -0.174 0.000 1.051 369 V CA 1.671 63.786 62.300 -0.308 0.000 1.048 369 V CB -0.825 30.555 31.823 -0.737 0.000 0.666 369 V HN 0.468 nan 8.190 nan 0.000 0.456 370 R N 0.181 120.619 120.500 -0.103 0.000 2.081 370 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 370 R C 2.002 178.275 176.300 -0.045 0.000 1.131 370 R CA 2.077 58.150 56.100 -0.046 0.000 0.960 370 R CB -0.334 29.960 30.300 -0.009 0.000 0.856 370 R HN 0.514 nan 8.270 nan 0.000 0.436 371 D N 0.618 120.991 120.400 -0.045 0.000 2.117 371 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 371 D C 1.908 178.178 176.300 -0.050 0.000 0.982 371 D CA 0.733 54.711 54.000 -0.037 0.000 0.828 371 D CB -0.109 40.675 40.800 -0.027 0.000 0.967 371 D HN 0.183 nan 8.370 nan 0.000 0.464 372 L N 0.757 121.938 121.223 -0.071 0.000 2.201 372 L HA -0.010 4.330 4.340 -0.000 0.000 0.212 372 L C 2.319 179.140 176.870 -0.082 0.000 1.105 372 L CA 0.755 55.545 54.840 -0.083 0.000 0.775 372 L CB -1.182 40.810 42.059 -0.112 0.000 0.913 372 L HN -0.063 nan 8.230 nan 0.000 0.440 373 A N -0.854 121.919 122.820 -0.077 0.000 1.968 373 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 373 A C 2.337 179.894 177.584 -0.044 0.000 1.169 373 A CA 0.913 52.913 52.037 -0.062 0.000 0.638 373 A CB -0.146 18.822 19.000 -0.053 0.000 0.812 373 A HN 0.170 nan 8.150 nan 0.000 0.446 374 K N 0.375 120.753 120.400 -0.038 0.000 2.002 374 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 374 K C 1.900 178.482 176.600 -0.029 0.000 1.048 374 K CA 1.586 57.857 56.287 -0.028 0.000 0.930 374 K CB -0.405 32.082 32.500 -0.022 0.000 0.714 374 K HN 0.469 nan 8.250 nan 0.000 0.438 375 K N 0.215 120.594 120.400 -0.034 0.000 2.160 375 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 375 K C 1.857 178.435 176.600 -0.037 0.000 1.047 375 K CA 1.354 57.621 56.287 -0.034 0.000 0.930 375 K CB -0.091 32.386 32.500 -0.038 0.000 0.720 375 K HN 0.121 nan 8.250 nan 0.000 0.450 376 M N 0.509 120.081 119.600 -0.046 0.000 2.505 376 M HA 0.015 4.495 4.480 -0.000 0.000 0.230 376 M C -0.081 176.197 176.300 -0.037 0.000 1.153 376 M CA 0.010 55.280 55.300 -0.049 0.000 0.997 376 M CB -0.130 32.428 32.600 -0.070 0.000 1.606 376 M HN 0.181 nan 8.290 nan 0.000 0.481 377 N N 3.230 121.913 118.700 -0.029 0.000 2.714 377 N HA -0.190 4.550 4.740 -0.000 0.000 0.252 377 N C -1.125 174.373 175.510 -0.021 0.000 1.014 377 N CA 0.720 53.757 53.050 -0.021 0.000 0.735 377 N CB -0.338 38.139 38.487 -0.017 0.000 0.924 377 N HN 0.584 nan 8.380 nan 0.000 0.540 378 K N -0.453 119.933 120.400 -0.024 0.000 2.550 378 K HA 0.385 4.705 4.320 -0.000 0.000 0.252 378 K C -1.329 175.260 176.600 -0.018 0.000 0.943 378 K CA -0.958 55.317 56.287 -0.021 0.000 0.806 378 K CB 1.681 34.164 32.500 -0.027 0.000 1.289 378 K HN 0.077 nan 8.250 nan 0.000 0.435 379 E N 2.114 122.309 120.200 -0.009 0.000 2.283 379 E HA 0.350 4.700 4.350 -0.000 0.000 0.278 379 E C -1.091 175.511 176.600 0.003 0.000 1.027 379 E CA -0.857 55.542 56.400 -0.002 0.000 0.843 379 E CB 1.543 31.245 29.700 0.003 0.000 1.062 379 E HN 0.420 nan 8.360 nan 0.000 0.401 380 V N 3.520 123.441 119.914 0.011 0.000 2.789 380 V HA 0.239 4.359 4.120 -0.000 0.000 0.311 380 V C -0.568 175.564 176.094 0.063 0.000 1.073 380 V CA -1.099 61.218 62.300 0.029 0.000 0.921 380 V CB 1.943 33.775 31.823 0.016 0.000 1.009 380 V HN 0.639 nan 8.190 nan 0.000 0.426 381 N N 2.767 121.511 118.700 0.074 0.000 2.558 381 N HA 0.306 5.046 4.740 -0.000 0.000 0.233 381 N C -1.216 174.380 175.510 0.145 0.000 1.038 381 N CA -0.256 52.845 53.050 0.085 0.000 0.934 381 N CB 0.412 38.927 38.487 0.047 0.000 1.175 381 N HN 0.524 nan 8.380 nan 0.000 0.512 382 F N 4.916 124.861 119.950 -0.009 0.000 2.404 382 F HA 0.558 5.085 4.527 -0.000 0.000 0.345 382 F C -0.563 175.235 175.800 -0.003 0.000 1.110 382 F CA -1.055 56.937 58.000 -0.014 0.000 1.130 382 F CB 0.456 39.447 39.000 -0.014 0.000 1.129 382 F HN 0.330 nan 8.300 nan 0.000 0.500 383 I N 7.376 127.571 120.570 -0.625 0.000 2.533 383 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 383 I C -0.754 174.920 176.117 -0.738 0.000 1.056 383 I CA -0.662 60.321 61.300 -0.527 0.000 1.057 383 I CB 2.067 39.930 38.000 -0.229 0.000 1.240 383 I HN 0.495 nan 8.210 nan 0.000 0.423 384 M N 5.524 124.810 119.600 -0.524 0.000 2.456 384 M HA 0.596 5.076 4.480 -0.000 0.000 0.324 384 M C -0.776 175.485 176.300 -0.065 0.000 1.124 384 M CA -0.565 54.549 55.300 -0.310 0.000 0.959 384 M CB 2.530 35.032 32.600 -0.164 0.000 1.692 384 M HN 0.470 nan 8.290 nan 0.000 0.444 385 R N 0.069 120.604 120.500 0.058 0.000 2.651 385 R HA 0.546 4.886 4.340 -0.000 0.000 0.278 385 R C 0.059 176.450 176.300 0.151 0.000 1.010 385 R CA -0.496 55.651 56.100 0.078 0.000 0.896 385 R CB 2.076 32.396 30.300 0.033 0.000 1.211 385 R HN 1.011 nan 8.270 nan 0.000 0.456 386 G N 2.050 110.898 108.800 0.080 0.000 2.272 386 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.280 386 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.280 386 G C 0.215 175.105 174.900 -0.016 0.000 1.067 386 G CA 0.518 45.636 45.100 0.029 0.000 0.902 386 G HN 0.710 nan 8.290 nan 0.000 0.500 387 E N 0.636 120.854 120.200 0.029 0.000 2.268 387 E HA -0.007 4.343 4.350 -0.000 0.000 0.195 387 E C 2.102 178.627 176.600 -0.126 0.000 0.995 387 E CA 1.195 57.570 56.400 -0.041 0.000 0.836 387 E CB -0.048 29.729 29.700 0.129 0.000 0.763 387 E HN 0.770 nan 8.360 nan 0.000 0.491 388 D N 0.324 120.672 120.400 -0.086 0.000 2.355 388 D HA -0.060 4.580 4.640 -0.000 0.000 0.218 388 D C 0.035 176.240 176.300 -0.158 0.000 1.004 388 D CA 0.272 54.213 54.000 -0.098 0.000 0.880 388 D CB -0.306 40.454 40.800 -0.066 0.000 0.911 388 D HN -0.076 nan 8.370 nan 0.000 0.528 389 T N 2.014 116.452 114.554 -0.192 0.000 2.867 389 T HA 0.049 4.399 4.350 -0.000 0.000 0.297 389 T C 0.316 174.911 174.700 -0.176 0.000 0.989 389 T CA 0.182 62.145 62.100 -0.228 0.000 1.159 389 T CB 1.146 69.907 68.868 -0.179 0.000 0.928 389 T HN 0.103 nan 8.240 nan 0.000 0.538 390 E N 2.357 122.486 120.200 -0.117 0.000 2.283 390 E HA 0.685 5.035 4.350 -0.000 0.000 0.271 390 E C -0.039 176.624 176.600 0.106 0.000 1.031 390 E CA -0.722 55.657 56.400 -0.035 0.000 0.868 390 E CB 1.241 30.920 29.700 -0.034 0.000 1.094 390 E HN 0.556 nan 8.360 nan 0.000 0.401 391 L N -1.625 119.601 121.223 0.006 0.000 2.720 391 L HA 0.533 4.873 4.340 -0.000 0.000 0.261 391 L C -0.674 176.154 176.870 -0.070 0.000 1.046 391 L CA -1.216 53.655 54.840 0.052 0.000 0.886 391 L CB 1.780 43.941 42.059 0.171 0.000 1.493 391 L HN 0.337 nan 8.230 nan 0.000 0.407 392 D N 0.976 121.264 120.400 -0.186 0.000 2.458 392 D HA 0.057 4.697 4.640 -0.000 0.000 0.243 392 D C 0.880 176.971 176.300 -0.348 0.000 1.146 392 D CA 0.184 53.935 54.000 -0.416 0.000 0.877 392 D CB 1.351 41.633 40.800 -0.864 0.000 1.176 392 D HN 0.594 nan 8.370 nan 0.000 0.461 393 R N 1.691 122.053 120.500 -0.230 0.000 2.133 393 R HA -0.157 4.183 4.340 -0.000 0.000 0.247 393 R C 2.002 178.243 176.300 -0.099 0.000 1.151 393 R CA 1.636 57.662 56.100 -0.124 0.000 0.971 393 R CB -0.279 29.975 30.300 -0.078 0.000 0.866 393 R HN 0.552 nan 8.270 nan 0.000 0.447 394 T N 0.864 115.292 114.554 -0.210 0.000 2.699 394 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 394 T C 1.406 176.161 174.700 0.092 0.000 1.036 394 T CA 1.497 63.530 62.100 -0.112 0.000 1.147 394 T CB -0.261 68.478 68.868 -0.215 0.000 0.862 394 T HN 0.118 nan 8.240 nan 0.000 0.446 395 F N 0.939 120.906 119.950 0.029 0.000 2.234 395 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 395 F C 2.467 178.303 175.800 0.059 0.000 1.087 395 F CA -0.686 57.339 58.000 0.041 0.000 1.340 395 F CB -1.677 37.342 39.000 0.031 0.000 1.031 395 F HN -0.003 nan 8.300 nan 0.000 0.500 396 V N 0.870 120.911 119.914 0.213 0.000 2.252 396 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 396 V C 2.416 178.610 176.094 0.167 0.000 1.056 396 V CA 2.241 64.645 62.300 0.173 0.000 1.022 396 V CB -0.614 31.294 31.823 0.142 0.000 0.641 396 V HN 0.274 nan 8.190 nan 0.000 0.445 397 E N -0.086 120.198 120.200 0.141 0.000 2.110 397 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 397 E C 2.024 178.700 176.600 0.126 0.000 0.988 397 E CA 1.216 57.686 56.400 0.117 0.000 0.804 397 E CB -0.326 29.429 29.700 0.090 0.000 0.745 397 E HN 0.667 nan 8.360 nan 0.000 0.458 398 E N 0.567 120.858 120.200 0.152 0.000 2.140 398 E HA -0.025 4.324 4.350 -0.000 0.000 0.191 398 E C 2.117 178.798 176.600 0.136 0.000 0.973 398 E CA 0.162 56.646 56.400 0.139 0.000 0.829 398 E CB -0.267 29.526 29.700 0.155 0.000 0.781 398 E HN 0.163 nan 8.360 nan 0.000 0.466 399 I N 1.640 122.308 120.570 0.164 0.000 2.830 399 I HA -0.020 4.150 4.170 -0.000 0.000 0.263 399 I C 1.952 178.207 176.117 0.230 0.000 1.230 399 I CA 0.649 62.049 61.300 0.167 0.000 1.480 399 I CB -0.404 37.706 38.000 0.183 0.000 1.095 399 I HN 0.046 nan 8.210 nan 0.000 0.455 400 G N -0.226 108.718 108.800 0.239 0.000 2.459 400 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 400 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 400 G C 1.619 176.709 174.900 0.317 0.000 1.183 400 G CA 0.733 46.015 45.100 0.303 0.000 0.776 400 G HN 0.408 nan 8.290 nan 0.000 0.552 401 E N 0.825 121.149 120.200 0.206 0.000 2.072 401 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 401 E C 0.254 176.951 176.600 0.162 0.000 0.985 401 E CA 1.051 57.556 56.400 0.176 0.000 0.801 401 E CB -0.547 29.231 29.700 0.129 0.000 0.750 401 E HN 0.274 nan 8.360 nan 0.000 0.452 402 P HA -0.130 nan 4.420 nan 0.000 0.216 402 P C 1.482 178.840 177.300 0.096 0.000 1.150 402 P CA 1.098 64.251 63.100 0.087 0.000 0.837 402 P CB -0.084 31.648 31.700 0.054 0.000 0.786 403 L N -1.822 119.464 121.223 0.106 0.000 2.217 403 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 403 L C 2.234 178.985 176.870 -0.197 0.000 1.107 403 L CA 0.639 55.471 54.840 -0.013 0.000 0.783 403 L CB -0.768 41.320 42.059 0.048 0.000 0.919 403 L HN 0.019 nan 8.230 nan 0.000 0.442 404 L N -0.506 120.673 121.223 -0.075 0.000 2.093 404 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 404 L C 2.436 179.271 176.870 -0.058 0.000 1.085 404 L CA 1.798 56.564 54.840 -0.124 0.000 0.755 404 L CB -0.667 41.456 42.059 0.106 0.000 0.904 404 L HN 0.233 nan 8.230 nan 0.000 0.435 405 H N -0.988 118.054 119.070 -0.046 0.000 2.319 405 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 405 H C 2.145 177.452 175.328 -0.035 0.000 1.092 405 H CA 2.318 58.356 56.048 -0.017 0.000 1.302 405 H CB -0.011 29.765 29.762 0.022 0.000 1.373 405 H HN 0.357 nan 8.280 nan 0.000 0.497 406 L N -0.120 121.188 121.223 0.141 0.000 2.093 406 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 406 L C 2.429 179.273 176.870 -0.043 0.000 1.085 406 L CA 0.823 55.707 54.840 0.074 0.000 0.755 406 L CB -0.353 41.733 42.059 0.044 0.000 0.904 406 L HN 0.357 nan 8.230 nan 0.000 0.435 407 L N -0.681 120.453 121.223 -0.147 0.000 2.005 407 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 407 L C 2.869 179.629 176.870 -0.184 0.000 1.072 407 L CA 1.194 55.905 54.840 -0.214 0.000 0.744 407 L CB -0.582 41.237 42.059 -0.400 0.000 0.895 407 L HN 0.237 nan 8.230 nan 0.000 0.433 408 R N 0.403 120.792 120.500 -0.184 0.000 2.083 408 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 408 R C 2.197 178.385 176.300 -0.186 0.000 1.137 408 R CA 1.921 57.910 56.100 -0.186 0.000 0.951 408 R CB -0.255 29.931 30.300 -0.190 0.000 0.851 408 R HN 0.298 nan 8.270 nan 0.000 0.434 409 N N 0.334 118.942 118.700 -0.154 0.000 2.061 409 N HA -0.187 4.553 4.740 -0.000 0.000 0.193 409 N C 1.548 177.028 175.510 -0.050 0.000 1.030 409 N CA 2.029 55.041 53.050 -0.064 0.000 0.856 409 N CB -0.376 38.141 38.487 0.050 0.000 1.023 409 N HN 0.364 nan 8.380 nan 0.000 0.424 410 A N 0.656 123.447 122.820 -0.048 0.000 1.858 410 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 410 A C 2.412 179.954 177.584 -0.069 0.000 1.190 410 A CA 1.320 53.335 52.037 -0.036 0.000 0.617 410 A CB -0.839 18.145 19.000 -0.028 0.000 0.827 410 A HN 0.350 nan 8.150 nan 0.000 0.443 411 I N -0.615 119.890 120.570 -0.108 0.000 2.361 411 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 411 I C 2.159 178.184 176.117 -0.153 0.000 1.133 411 I CA 1.829 63.058 61.300 -0.118 0.000 1.413 411 I CB -0.338 37.579 38.000 -0.138 0.000 1.073 411 I HN 0.395 nan 8.210 nan 0.000 0.424 412 D N -0.091 120.164 120.400 -0.243 0.000 2.165 412 D HA -0.111 4.529 4.640 -0.000 0.000 0.213 412 D C 1.881 177.930 176.300 -0.418 0.000 0.983 412 D CA 1.408 55.162 54.000 -0.410 0.000 0.881 412 D CB 0.090 40.483 40.800 -0.678 0.000 1.028 412 D HN 0.380 nan 8.370 nan 0.000 0.457 413 H N -1.509 117.543 119.070 -0.030 0.000 2.622 413 H HA 0.378 4.934 4.556 -0.000 0.000 0.269 413 H C 1.583 176.904 175.328 -0.011 0.000 0.977 413 H CA 0.365 56.403 56.048 -0.017 0.000 1.179 413 H CB 0.864 30.620 29.762 -0.010 0.000 1.458 413 H HN 0.134 nan 8.280 nan 0.000 0.531 414 G N 1.755 110.580 108.800 0.041 0.000 2.557 414 G HA2 0.012 3.972 3.960 -0.000 0.000 0.213 414 G HA3 0.012 3.972 3.960 -0.000 0.000 0.213 414 G C 0.757 175.665 174.900 0.014 0.000 1.221 414 G CA 0.018 45.137 45.100 0.032 0.000 0.832 414 G HN 0.369 nan 8.290 nan 0.000 0.556 415 I N 1.088 121.654 120.570 -0.006 0.000 2.436 415 I HA 0.455 4.625 4.170 -0.000 0.000 0.289 415 I C -0.789 175.323 176.117 -0.008 0.000 1.083 415 I CA -0.829 60.468 61.300 -0.005 0.000 1.372 415 I CB 0.856 38.851 38.000 -0.008 0.000 1.408 415 I HN 0.047 nan 8.210 nan 0.000 0.516 416 E N 7.254 127.454 120.200 0.000 0.000 2.425 416 E HA 0.242 4.592 4.350 -0.000 0.000 0.258 416 E C -2.326 174.272 176.600 -0.005 0.000 1.151 416 E CA -1.146 55.254 56.400 0.001 0.000 0.958 416 E CB -0.340 29.363 29.700 0.005 0.000 0.968 416 E HN 0.526 nan 8.360 nan 0.000 0.451 417 P HA -0.015 nan 4.420 nan 0.000 0.271 417 P C 0.250 177.547 177.300 -0.004 0.000 1.218 417 P CA -0.222 62.874 63.100 -0.007 0.000 0.780 417 P CB 0.656 32.352 31.700 -0.006 0.000 0.901 418 K N 2.052 122.450 120.400 -0.004 0.000 2.144 418 K HA -0.294 4.026 4.320 -0.000 0.000 0.209 418 K C 1.654 178.253 176.600 -0.001 0.000 1.047 418 K CA 1.833 58.119 56.287 -0.002 0.000 0.927 418 K CB -0.052 32.447 32.500 -0.002 0.000 0.716 418 K HN 0.470 nan 8.250 nan 0.000 0.454 419 E N 0.332 120.531 120.200 -0.001 0.000 2.031 419 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 419 E C 1.907 178.507 176.600 0.000 0.000 0.994 419 E CA 1.414 57.814 56.400 -0.000 0.000 0.800 419 E CB 0.047 29.746 29.700 -0.001 0.000 0.752 419 E HN 0.342 nan 8.360 nan 0.000 0.447 420 E N -0.049 120.151 120.200 0.001 0.000 2.118 420 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 420 E C 2.190 178.792 176.600 0.002 0.000 0.992 420 E CA 0.920 57.321 56.400 0.002 0.000 0.804 420 E CB 0.091 29.793 29.700 0.003 0.000 0.741 420 E HN 0.190 nan 8.360 nan 0.000 0.458 421 R N 0.393 120.894 120.500 0.002 0.000 2.096 421 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 421 R C 2.668 178.969 176.300 0.003 0.000 1.127 421 R CA 1.495 57.596 56.100 0.003 0.000 0.968 421 R CB -0.628 29.674 30.300 0.003 0.000 0.861 421 R HN 0.393 nan 8.270 nan 0.000 0.440 422 I N -1.963 118.608 120.570 0.002 0.000 2.546 422 I HA 0.032 4.202 4.170 -0.000 0.000 0.255 422 I C 2.246 178.364 176.117 0.002 0.000 1.163 422 I CA 1.306 62.607 61.300 0.002 0.000 1.457 422 I CB -0.355 37.646 38.000 0.002 0.000 1.092 422 I HN -0.073 nan 8.210 nan 0.000 0.434 423 A N 1.964 124.785 122.820 0.002 0.000 1.968 423 A HA -0.065 4.254 4.320 -0.000 0.000 0.217 423 A C 2.247 179.832 177.584 0.002 0.000 1.169 423 A CA 1.254 53.292 52.037 0.001 0.000 0.638 423 A CB -0.373 18.628 19.000 0.001 0.000 0.812 423 A HN 0.506 nan 8.150 nan 0.000 0.446 424 K N -1.433 118.968 120.400 0.002 0.000 2.393 424 K HA 0.252 4.572 4.320 -0.000 0.000 0.193 424 K C 0.900 177.501 176.600 0.003 0.000 1.026 424 K CA 0.435 56.724 56.287 0.003 0.000 1.064 424 K CB 0.138 32.640 32.500 0.003 0.000 0.833 424 K HN 0.595 nan 8.250 nan 0.000 0.521 425 G N 2.536 111.338 108.800 0.003 0.000 2.160 425 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 425 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 425 G C -0.420 174.482 174.900 0.003 0.000 1.022 425 G CA 0.210 45.312 45.100 0.003 0.000 0.741 425 G HN 0.263 nan 8.290 nan 0.000 0.508 426 K N 0.207 120.609 120.400 0.004 0.000 2.095 426 K HA 0.513 4.833 4.320 -0.000 0.000 0.252 426 K C -2.513 174.090 176.600 0.005 0.000 0.977 426 K CA -2.191 54.099 56.287 0.005 0.000 0.900 426 K CB 1.047 33.551 32.500 0.005 0.000 1.060 426 K HN -0.057 nan 8.250 nan 0.000 0.449 427 P HA -0.027 nan 4.420 nan 0.000 0.261 427 P C -2.128 175.175 177.300 0.006 0.000 1.183 427 P CA -0.788 62.316 63.100 0.006 0.000 0.761 427 P CB 0.186 31.890 31.700 0.007 0.000 0.785 428 P HA -0.193 nan 4.420 nan 0.000 0.218 428 P C 0.082 177.385 177.300 0.005 0.000 1.154 428 P CA 1.490 64.593 63.100 0.004 0.000 0.872 428 P CB -0.263 31.439 31.700 0.004 0.000 0.790 429 I N -1.358 119.216 120.570 0.007 0.000 2.325 429 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 429 I C 1.117 177.241 176.117 0.012 0.000 1.019 429 I CA -1.037 60.268 61.300 0.009 0.000 1.302 429 I CB 0.165 38.173 38.000 0.012 0.000 1.401 429 I HN -0.222 nan 8.210 nan 0.000 0.485 430 G N 3.938 112.745 108.800 0.012 0.000 2.483 430 G HA2 0.477 4.437 3.960 -0.000 0.000 0.248 430 G HA3 0.477 4.437 3.960 -0.000 0.000 0.248 430 G C -0.311 174.605 174.900 0.027 0.000 1.248 430 G CA -0.298 44.811 45.100 0.015 0.000 0.838 430 G HN 0.593 nan 8.290 nan 0.000 0.566 431 T N 1.644 116.215 114.554 0.028 0.000 2.855 431 T HA 0.532 4.882 4.350 -0.000 0.000 0.281 431 T C -0.473 174.259 174.700 0.054 0.000 1.007 431 T CA -0.314 61.810 62.100 0.040 0.000 1.009 431 T CB 1.271 70.153 68.868 0.023 0.000 0.983 431 T HN 0.307 nan 8.240 nan 0.000 0.455 432 L N 4.324 125.605 121.223 0.098 0.000 2.439 432 L HA 0.611 4.951 4.340 -0.000 0.000 0.270 432 L C -1.446 175.495 176.870 0.119 0.000 0.972 432 L CA -0.781 54.144 54.840 0.142 0.000 0.836 432 L CB 1.061 43.256 42.059 0.226 0.000 1.255 432 L HN 0.636 nan 8.230 nan 0.000 0.404 433 I N 5.337 125.926 120.570 0.033 0.000 2.406 433 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 433 I C -0.882 175.201 176.117 -0.057 0.000 0.999 433 I CA -0.724 60.530 61.300 -0.077 0.000 1.124 433 I CB 2.146 40.112 38.000 -0.057 0.000 1.289 433 I HN 0.375 nan 8.210 nan 0.000 0.441 434 L N 7.487 128.607 121.223 -0.171 0.000 2.316 434 L HA 0.589 4.928 4.340 -0.000 0.000 0.280 434 L C -0.242 176.566 176.870 -0.104 0.000 1.006 434 L CA 0.251 55.000 54.840 -0.151 0.000 0.836 434 L CB 1.141 43.069 42.059 -0.219 0.000 1.221 434 L HN 0.699 nan 8.230 nan 0.000 0.418 435 S N 3.513 119.251 115.700 0.064 0.000 2.599 435 S HA 1.028 5.498 4.470 -0.000 0.000 0.287 435 S C -0.631 174.157 174.600 0.314 0.000 1.105 435 S CA -0.334 57.989 58.200 0.206 0.000 0.899 435 S CB 1.893 65.151 63.200 0.096 0.000 1.100 435 S HN 1.026 nan 8.310 nan 0.000 0.482 436 A N 1.303 124.299 122.820 0.292 0.000 2.556 436 A HA 1.018 5.338 4.320 -0.000 0.000 0.294 436 A C -0.473 177.160 177.584 0.081 0.000 1.091 436 A CA -1.107 51.040 52.037 0.182 0.000 0.704 436 A CB 1.537 20.589 19.000 0.087 0.000 1.300 436 A HN 1.289 nan 8.150 nan 0.000 0.406 437 R N 0.265 120.812 120.500 0.078 0.000 2.789 437 R HA 0.408 4.748 4.340 -0.000 0.000 0.279 437 R C -1.581 174.822 176.300 0.172 0.000 1.010 437 R CA -0.933 55.200 56.100 0.054 0.000 0.855 437 R CB 0.637 30.967 30.300 0.050 0.000 1.312 437 R HN 0.760 nan 8.270 nan 0.000 0.479 438 H N -0.172 118.902 119.070 0.006 0.000 2.476 438 H HA 0.242 4.798 4.556 -0.000 0.000 0.328 438 H C -0.930 174.403 175.328 0.010 0.000 1.073 438 H CA -0.589 55.463 56.048 0.007 0.000 1.229 438 H CB 2.024 31.787 29.762 0.000 0.000 1.432 438 H HN 0.495 nan 8.280 nan 0.000 0.477 439 E N 3.353 123.615 120.200 0.104 0.000 3.108 439 E HA 0.220 4.570 4.350 -0.000 0.000 0.228 439 E C -0.397 176.216 176.600 0.021 0.000 1.176 439 E CA -0.579 55.855 56.400 0.057 0.000 0.881 439 E CB 0.180 29.907 29.700 0.046 0.000 1.354 439 E HN 1.048 nan 8.360 nan 0.000 0.400 440 G N 3.831 112.639 108.800 0.015 0.000 2.438 440 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.272 440 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.272 440 G C 0.190 175.070 174.900 -0.034 0.000 0.991 440 G CA 0.516 45.612 45.100 -0.007 0.000 1.348 440 G HN 0.934 nan 8.290 nan 0.000 0.483 441 N N -1.356 117.302 118.700 -0.072 0.000 2.782 441 N HA -0.236 4.504 4.740 -0.000 0.000 0.251 441 N C 0.032 175.492 175.510 -0.084 0.000 1.101 441 N CA 1.425 54.424 53.050 -0.086 0.000 0.764 441 N CB -0.816 37.644 38.487 -0.045 0.000 1.122 441 N HN 0.861 nan 8.380 nan 0.000 0.561 442 N N -1.169 117.472 118.700 -0.098 0.000 2.329 442 N HA 0.543 5.283 4.740 -0.000 0.000 0.282 442 N C -1.397 174.081 175.510 -0.053 0.000 1.198 442 N CA -0.636 52.379 53.050 -0.060 0.000 0.790 442 N CB 2.133 40.606 38.487 -0.024 0.000 1.579 442 N HN -0.089 nan 8.380 nan 0.000 0.475 443 V N 1.546 121.459 119.914 -0.001 0.000 2.350 443 V HA 0.400 4.520 4.120 -0.000 0.000 0.276 443 V C -0.460 175.675 176.094 0.067 0.000 1.028 443 V CA -0.712 61.637 62.300 0.082 0.000 0.860 443 V CB 1.212 33.100 31.823 0.108 0.000 0.990 443 V HN 0.397 nan 8.190 nan 0.000 0.453 444 V N 6.962 126.929 119.914 0.088 0.000 2.333 444 V HA 0.450 4.570 4.120 -0.000 0.000 0.274 444 V C 0.027 176.184 176.094 0.104 0.000 1.028 444 V CA -0.254 62.091 62.300 0.074 0.000 0.851 444 V CB 1.012 32.874 31.823 0.065 0.000 1.000 444 V HN 0.663 nan 8.190 nan 0.000 0.456 445 I N 4.624 125.261 120.570 0.110 0.000 2.359 445 I HA 0.510 4.679 4.170 -0.000 0.000 0.294 445 I C 0.073 176.263 176.117 0.121 0.000 0.987 445 I CA -0.290 61.110 61.300 0.167 0.000 1.225 445 I CB 1.529 39.654 38.000 0.209 0.000 1.366 445 I HN 0.598 nan 8.210 nan 0.000 0.466 446 E N 4.959 125.231 120.200 0.120 0.000 2.272 446 E HA 0.539 4.889 4.350 -0.000 0.000 0.269 446 E C -1.445 175.185 176.600 0.050 0.000 0.877 446 E CA -0.722 55.722 56.400 0.075 0.000 0.755 446 E CB 3.133 32.870 29.700 0.062 0.000 1.192 446 E HN 0.217 nan 8.360 nan 0.000 0.422 447 V N 2.697 122.632 119.914 0.036 0.000 2.376 447 V HA 0.286 4.406 4.120 -0.000 0.000 0.287 447 V C -0.420 175.690 176.094 0.027 0.000 1.015 447 V CA -0.560 61.752 62.300 0.020 0.000 0.834 447 V CB 1.419 33.245 31.823 0.006 0.000 1.001 447 V HN 0.654 nan 8.190 nan 0.000 0.428 448 E N 3.188 123.402 120.200 0.024 0.000 2.195 448 E HA 0.492 4.842 4.350 -0.000 0.000 0.271 448 E C -1.239 175.376 176.600 0.025 0.000 0.923 448 E CA -0.648 55.766 56.400 0.023 0.000 0.790 448 E CB 1.638 31.349 29.700 0.018 0.000 1.155 448 E HN 0.657 nan 8.360 nan 0.000 0.402 449 D N 1.769 122.182 120.400 0.022 0.000 2.449 449 D HA 0.186 4.826 4.640 -0.000 0.000 0.250 449 D C -0.309 176.002 176.300 0.017 0.000 1.050 449 D CA -0.311 53.702 54.000 0.021 0.000 1.024 449 D CB 1.580 42.392 40.800 0.019 0.000 1.218 449 D HN 0.452 nan 8.370 nan 0.000 0.566 450 D N -1.398 119.011 120.400 0.016 0.000 2.510 450 D HA 0.169 4.809 4.640 -0.000 0.000 0.234 450 D C 0.870 177.177 176.300 0.012 0.000 1.178 450 D CA -0.160 53.848 54.000 0.013 0.000 0.816 450 D CB 0.624 41.432 40.800 0.014 0.000 1.143 450 D HN 0.415 nan 8.370 nan 0.000 0.526 451 G N 0.621 109.428 108.800 0.012 0.000 2.418 451 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.276 451 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.276 451 G C 0.965 175.873 174.900 0.013 0.000 1.442 451 G CA 0.074 45.181 45.100 0.012 0.000 1.066 451 G HN 0.310 nan 8.290 nan 0.000 0.553 452 R N -0.629 119.881 120.500 0.015 0.000 2.299 452 R HA 0.320 4.660 4.340 -0.000 0.000 0.197 452 R C 1.397 177.706 176.300 0.015 0.000 0.971 452 R CA 0.694 56.803 56.100 0.015 0.000 1.030 452 R CB -0.646 29.664 30.300 0.017 0.000 0.932 452 R HN 1.131 nan 8.270 nan 0.000 0.477 453 G N 1.478 110.288 108.800 0.017 0.000 2.566 453 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.280 453 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.280 453 G C -0.521 174.387 174.900 0.014 0.000 1.225 453 G CA 0.359 45.467 45.100 0.014 0.000 0.966 453 G HN 0.388 nan 8.290 nan 0.000 0.560 454 I N 1.057 121.631 120.570 0.007 0.000 2.692 454 I HA 0.454 4.624 4.170 -0.000 0.000 0.293 454 I C -1.232 174.886 176.117 0.001 0.000 1.200 454 I CA -1.153 60.151 61.300 0.006 0.000 1.036 454 I CB 1.969 39.971 38.000 0.003 0.000 1.258 454 I HN 0.797 nan 8.210 nan 0.000 0.421 455 D N 6.415 126.816 120.400 0.002 0.000 2.325 455 D HA 0.151 4.791 4.640 -0.000 0.000 0.251 455 D C 0.464 176.762 176.300 -0.004 0.000 1.196 455 D CA -0.326 53.673 54.000 -0.002 0.000 0.866 455 D CB 1.407 42.206 40.800 -0.003 0.000 1.101 455 D HN 0.318 nan 8.370 nan 0.000 0.476 456 K N 2.001 122.396 120.400 -0.009 0.000 2.160 456 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 456 K C 1.487 178.071 176.600 -0.027 0.000 1.047 456 K CA 1.264 57.542 56.287 -0.016 0.000 0.930 456 K CB -0.035 32.458 32.500 -0.012 0.000 0.720 456 K HN 0.372 nan 8.250 nan 0.000 0.450 457 E N 0.376 120.563 120.200 -0.022 0.000 2.208 457 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 457 E C 1.641 178.223 176.600 -0.030 0.000 0.988 457 E CA 1.044 57.427 56.400 -0.029 0.000 0.828 457 E CB -0.072 29.615 29.700 -0.022 0.000 0.763 457 E HN 0.464 nan 8.360 nan 0.000 0.478 458 K N 0.983 121.372 120.400 -0.019 0.000 2.228 458 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 458 K C 2.003 178.598 176.600 -0.007 0.000 1.051 458 K CA 1.289 57.566 56.287 -0.016 0.000 0.960 458 K CB -0.278 32.216 32.500 -0.009 0.000 0.743 458 K HN 0.326 nan 8.250 nan 0.000 0.458 459 I N -1.588 118.991 120.570 0.015 0.000 2.400 459 I HA -0.038 4.132 4.170 -0.000 0.000 0.248 459 I C 2.125 178.226 176.117 -0.026 0.000 1.109 459 I CA 0.585 61.937 61.300 0.086 0.000 1.425 459 I CB -0.266 37.802 38.000 0.114 0.000 1.094 459 I HN -0.032 nan 8.210 nan 0.000 0.425 460 I N 1.033 121.527 120.570 -0.127 0.000 2.194 460 I HA -0.286 3.884 4.170 -0.000 0.000 0.246 460 I C 2.843 178.878 176.117 -0.137 0.000 1.093 460 I CA 1.484 62.660 61.300 -0.206 0.000 1.355 460 I CB -0.471 37.442 38.000 -0.145 0.000 1.046 460 I HN 0.238 nan 8.210 nan 0.000 0.413 461 R N 1.190 121.639 120.500 -0.086 0.000 2.103 461 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 461 R C 2.231 178.483 176.300 -0.080 0.000 1.142 461 R CA 1.698 57.755 56.100 -0.071 0.000 0.960 461 R CB -0.288 29.978 30.300 -0.056 0.000 0.858 461 R HN 0.241 nan 8.270 nan 0.000 0.439 462 K N -1.161 119.184 120.400 -0.092 0.000 2.167 462 K HA 0.061 4.381 4.320 -0.000 0.000 0.203 462 K C 1.708 178.244 176.600 -0.107 0.000 1.052 462 K CA 0.920 57.119 56.287 -0.147 0.000 0.956 462 K CB 0.042 32.367 32.500 -0.292 0.000 0.735 462 K HN 0.222 nan 8.250 nan 0.000 0.451 463 A N 1.119 123.911 122.820 -0.046 0.000 2.067 463 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 463 A C 1.755 179.321 177.584 -0.029 0.000 1.158 463 A CA 0.899 52.926 52.037 -0.016 0.000 0.661 463 A CB -0.309 18.438 19.000 -0.421 0.000 0.801 463 A HN 0.171 nan 8.150 nan 0.000 0.452 464 I N 0.658 121.192 120.570 -0.060 0.000 2.206 464 I HA -0.184 3.986 4.170 -0.000 0.000 0.239 464 I C 2.405 178.509 176.117 -0.023 0.000 1.078 464 I CA 1.447 62.724 61.300 -0.038 0.000 1.367 464 I CB -1.846 36.126 38.000 -0.047 0.000 1.078 464 I HN 0.537 nan 8.210 nan 0.000 0.413 465 E N 1.363 121.540 120.200 -0.039 0.000 2.065 465 E HA -0.226 4.124 4.350 -0.000 0.000 0.201 465 E C 0.758 177.345 176.600 -0.021 0.000 1.016 465 E CA 1.245 57.624 56.400 -0.036 0.000 0.818 465 E CB -0.423 29.244 29.700 -0.056 0.000 0.749 465 E HN 0.407 nan 8.360 nan 0.000 0.453 466 K N 0.612 121.001 120.400 -0.017 0.000 2.357 466 K HA 0.254 4.574 4.320 -0.000 0.000 0.251 466 K C 0.379 177.008 176.600 0.047 0.000 1.069 466 K CA 0.229 56.519 56.287 0.006 0.000 0.994 466 K CB 1.321 33.815 32.500 -0.010 0.000 1.411 466 K HN 0.357 nan 8.250 nan 0.000 0.450 467 G N 2.429 111.254 108.800 0.042 0.000 4.328 467 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.222 467 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.222 467 G C 1.026 175.977 174.900 0.086 0.000 1.366 467 G CA 0.868 46.003 45.100 0.058 0.000 1.115 467 G HN 0.496 nan 8.290 nan 0.000 0.667 468 L N 0.854 122.163 121.223 0.143 0.000 2.054 468 L HA 0.016 4.355 4.340 -0.000 0.000 0.220 468 L C 1.807 178.781 176.870 0.174 0.000 1.081 468 L CA 2.379 57.348 54.840 0.215 0.000 0.780 468 L CB -0.696 41.630 42.059 0.445 0.000 0.893 468 L HN 0.677 nan 8.230 nan 0.000 0.438 469 I N -3.619 117.013 120.570 0.104 0.000 3.343 469 I HA 0.368 4.538 4.170 -0.000 0.000 0.315 469 I C -0.963 175.168 176.117 0.025 0.000 1.153 469 I CA -1.158 60.179 61.300 0.062 0.000 0.952 469 I CB 1.370 39.384 38.000 0.023 0.000 1.287 469 I HN -0.228 nan 8.210 nan 0.000 0.472 470 D N 1.118 121.528 120.400 0.017 0.000 2.340 470 D HA 0.122 4.762 4.640 -0.000 0.000 0.251 470 D C 0.725 177.021 176.300 -0.008 0.000 1.080 470 D CA -0.435 53.569 54.000 0.006 0.000 0.971 470 D CB 1.236 42.042 40.800 0.010 0.000 1.137 470 D HN 0.490 nan 8.370 nan 0.000 0.475 471 E N -0.107 120.087 120.200 -0.009 0.000 2.301 471 E HA -0.164 4.185 4.350 -0.000 0.000 0.202 471 E C 0.388 176.977 176.600 -0.019 0.000 1.017 471 E CA 1.337 57.728 56.400 -0.016 0.000 0.831 471 E CB 0.298 29.991 29.700 -0.012 0.000 0.742 471 E HN 0.314 nan 8.360 nan 0.000 0.491 472 S N -2.469 113.222 115.700 -0.014 0.000 4.738 472 S HA -0.010 4.460 4.470 -0.000 0.000 0.176 472 S C 0.962 175.559 174.600 -0.005 0.000 1.108 472 S CA -0.172 58.020 58.200 -0.014 0.000 1.277 472 S CB 0.040 63.234 63.200 -0.011 0.000 1.680 472 S HN -0.094 nan 8.310 nan 0.000 0.502 473 K N 2.703 123.103 120.400 0.000 0.000 2.097 473 K HA -0.306 4.014 4.320 -0.000 0.000 0.217 473 K C 1.926 178.534 176.600 0.013 0.000 0.806 473 K CA 2.304 58.595 56.287 0.007 0.000 1.017 473 K CB -1.481 31.024 32.500 0.009 0.000 0.803 473 K HN 0.534 nan 8.250 nan 0.000 0.628 474 A N 0.876 123.709 122.820 0.021 0.000 2.067 474 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 474 A C 2.278 179.885 177.584 0.039 0.000 1.158 474 A CA 2.033 54.091 52.037 0.035 0.000 0.661 474 A CB -0.537 18.495 19.000 0.052 0.000 0.801 474 A HN 0.504 nan 8.150 nan 0.000 0.452 475 A N -0.865 121.967 122.820 0.021 0.000 2.204 475 A HA -0.133 4.186 4.320 -0.000 0.000 0.220 475 A C 1.867 179.463 177.584 0.020 0.000 1.165 475 A CA 1.850 53.893 52.037 0.011 0.000 0.671 475 A CB -1.146 17.842 19.000 -0.019 0.000 0.792 475 A HN 0.423 nan 8.150 nan 0.000 0.473 476 T N -0.023 114.543 114.554 0.021 0.000 3.792 476 T HA 0.409 4.759 4.350 -0.000 0.000 0.233 476 T C -0.411 174.305 174.700 0.027 0.000 0.860 476 T CA -0.112 61.999 62.100 0.020 0.000 0.915 476 T CB -1.277 67.599 68.868 0.014 0.000 1.216 476 T HN 0.092 nan 8.240 nan 0.000 0.664 477 L N 2.770 124.017 121.223 0.040 0.000 2.346 477 L HA 0.490 4.830 4.340 -0.000 0.000 0.276 477 L C 0.537 177.432 176.870 0.042 0.000 1.006 477 L CA -0.434 54.433 54.840 0.044 0.000 0.817 477 L CB 1.796 43.892 42.059 0.062 0.000 1.272 477 L HN 0.442 nan 8.230 nan 0.000 0.421 478 S N 1.141 116.860 115.700 0.030 0.000 2.691 478 S HA -0.147 4.323 4.470 -0.000 0.000 0.320 478 S C 0.765 175.383 174.600 0.029 0.000 1.241 478 S CA 0.118 58.333 58.200 0.025 0.000 1.028 478 S CB 0.084 63.296 63.200 0.019 0.000 0.726 478 S HN 0.670 nan 8.310 nan 0.000 0.488 479 D N 1.799 122.212 120.400 0.022 0.000 2.149 479 D HA -0.185 4.454 4.640 -0.000 0.000 0.194 479 D C 1.900 178.212 176.300 0.020 0.000 1.001 479 D CA 2.049 56.061 54.000 0.019 0.000 0.849 479 D CB -0.369 40.438 40.800 0.011 0.000 0.939 479 D HN 0.825 nan 8.370 nan 0.000 0.449 480 Q N 0.518 120.328 119.800 0.017 0.000 2.124 480 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 480 Q C 1.845 177.854 176.000 0.015 0.000 0.977 480 Q CA 1.623 57.434 55.803 0.014 0.000 0.850 480 Q CB -0.168 28.581 28.738 0.017 0.000 0.901 480 Q HN 0.298 nan 8.270 nan 0.000 0.429 481 E N -0.140 120.074 120.200 0.024 0.000 2.110 481 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 481 E C 1.763 178.404 176.600 0.068 0.000 0.988 481 E CA 1.413 57.828 56.400 0.025 0.000 0.804 481 E CB -0.289 29.434 29.700 0.039 0.000 0.745 481 E HN 0.664 nan 8.360 nan 0.000 0.458 482 I N -1.061 119.580 120.570 0.118 0.000 3.251 482 I HA -0.033 4.136 4.170 -0.000 0.000 0.277 482 I C 1.321 177.544 176.117 0.177 0.000 1.268 482 I CA 0.545 61.989 61.300 0.240 0.000 1.449 482 I CB 0.130 38.202 38.000 0.120 0.000 1.083 482 I HN 0.097 nan 8.210 nan 0.000 0.464 483 L N 1.065 122.305 121.223 0.029 0.000 2.341 483 L HA 0.022 4.362 4.340 -0.000 0.000 0.214 483 L C 1.807 178.544 176.870 -0.223 0.000 1.115 483 L CA 0.472 55.266 54.840 -0.078 0.000 0.820 483 L CB -0.575 41.429 42.059 -0.092 0.000 0.944 483 L HN 0.327 nan 8.230 nan 0.000 0.452 484 N N -0.255 118.330 118.700 -0.192 0.000 2.571 484 N HA -0.081 4.659 4.740 -0.000 0.000 0.189 484 N C 1.328 176.587 175.510 -0.419 0.000 1.154 484 N CA 0.774 53.652 53.050 -0.287 0.000 0.907 484 N CB 0.036 38.472 38.487 -0.086 0.000 0.977 484 N HN 0.299 nan 8.380 nan 0.000 0.449 485 F N 0.486 120.173 119.950 -0.437 0.000 2.546 485 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 485 F C 1.765 176.909 175.800 -1.092 0.000 1.120 485 F CA 0.270 57.830 58.000 -0.734 0.000 1.456 485 F CB 0.153 38.664 39.000 -0.814 0.000 1.088 485 F HN -0.005 nan 8.300 nan 0.000 0.572 486 L N -1.647 119.206 121.223 -0.618 0.000 2.313 486 L HA -0.049 4.291 4.340 -0.000 0.000 0.214 486 L C 1.364 178.053 176.870 -0.301 0.000 1.119 486 L CA 1.233 55.786 54.840 -0.478 0.000 0.809 486 L CB -0.924 40.849 42.059 -0.477 0.000 0.933 486 L HN 0.009 nan 8.230 nan 0.000 0.449 487 F N -1.568 118.281 119.950 -0.168 0.000 2.765 487 F HA 0.169 4.696 4.527 -0.000 0.000 0.302 487 F C 0.955 176.694 175.800 -0.101 0.000 1.111 487 F CA -0.704 57.226 58.000 -0.117 0.000 1.359 487 F CB -0.728 38.197 39.000 -0.125 0.000 1.097 487 F HN -0.341 nan 8.300 nan 0.000 0.577 488 V N 3.930 123.861 119.914 0.029 0.000 2.530 488 V HA 0.072 4.192 4.120 -0.000 0.000 0.282 488 V C -0.841 175.339 176.094 0.144 0.000 1.048 488 V CA -1.157 61.179 62.300 0.060 0.000 0.997 488 V CB 1.306 33.165 31.823 0.060 0.000 0.987 488 V HN -0.043 nan 8.190 nan 0.000 0.477 489 P HA -0.150 nan 4.420 nan 0.000 0.214 489 P C 1.535 178.917 177.300 0.136 0.000 1.163 489 P CA 1.889 65.052 63.100 0.106 0.000 0.889 489 P CB 0.114 31.853 31.700 0.064 0.000 0.790 490 G N -1.376 107.512 108.800 0.146 0.000 2.527 490 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 490 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 490 G C 0.484 175.464 174.900 0.133 0.000 1.117 490 G CA -0.114 45.059 45.100 0.121 0.000 0.759 490 G HN 0.167 nan 8.290 nan 0.000 0.556 491 F N -0.298 119.678 119.950 0.043 0.000 2.410 491 F HA 0.392 4.919 4.527 -0.000 0.000 0.334 491 F C 1.844 177.655 175.800 0.020 0.000 1.134 491 F CA 0.940 58.962 58.000 0.037 0.000 1.227 491 F CB 1.506 40.539 39.000 0.055 0.000 1.194 491 F HN 0.117 nan 8.300 nan 0.000 0.571 492 S N 0.081 115.823 115.700 0.070 0.000 1.706 492 S HA -0.284 4.186 4.470 -0.000 0.000 0.229 492 S C 0.452 175.046 174.600 -0.010 0.000 0.861 492 S CA 2.038 60.260 58.200 0.036 0.000 1.488 492 S CB -1.795 61.469 63.200 0.107 0.000 1.943 492 S HN 1.130 nan 8.310 nan 0.000 0.533 493 T N -1.693 112.874 114.554 0.022 0.000 2.590 493 T HA 0.779 5.129 4.350 -0.000 0.000 0.282 493 T C -0.484 174.226 174.700 0.017 0.000 0.989 493 T CA -0.764 61.344 62.100 0.013 0.000 1.091 493 T CB 1.029 69.918 68.868 0.034 0.000 1.460 493 T HN 0.297 nan 8.240 nan 0.000 0.499 494 K N 0.328 120.740 120.400 0.020 0.000 0.000 494 K HA 0.533 4.853 4.320 -0.000 0.000 0.000 494 K C 1.200 177.819 176.600 0.031 0.000 0.000 494 K CA -0.617 55.682 56.287 0.019 0.000 0.000 494 K CB 0.402 32.909 32.500 0.012 0.000 0.000 494 K HN 0.620 nan 8.250 nan 0.000 0.000 495 E N 0.417 120.633 120.200 0.027 0.000 2.290 495 E HA -0.005 4.344 4.350 -0.000 0.000 0.197 495 E C -0.311 176.305 176.600 0.028 0.000 0.948 495 E CA 0.209 56.627 56.400 0.030 0.000 0.895 495 E CB 0.330 30.046 29.700 0.026 0.000 0.865 495 E HN 0.339 nan 8.360 nan 0.000 0.486 496 K N 1.840 122.254 120.400 0.023 0.000 2.466 496 K HA -0.043 4.277 4.320 -0.000 0.000 0.278 496 K C 1.395 178.011 176.600 0.027 0.000 1.048 496 K CA -0.147 56.153 56.287 0.022 0.000 1.088 496 K CB 0.733 33.244 32.500 0.019 0.000 0.884 496 K HN -0.145 nan 8.250 nan 0.000 0.478 497 V N 1.125 121.054 119.914 0.025 0.000 2.626 497 V HA -0.168 3.952 4.120 -0.000 0.000 0.252 497 V C 1.598 177.710 176.094 0.030 0.000 1.067 497 V CA 1.651 63.968 62.300 0.028 0.000 1.081 497 V CB -0.144 31.692 31.823 0.023 0.000 0.686 497 V HN 0.688 nan 8.190 nan 0.000 0.468 498 S N 0.316 116.031 115.700 0.025 0.000 2.414 498 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 498 S C 1.204 175.820 174.600 0.027 0.000 1.022 498 S CA 0.902 59.116 58.200 0.024 0.000 0.958 498 S CB -0.326 62.886 63.200 0.019 0.000 0.797 498 S HN 0.699 nan 8.310 nan 0.000 0.493 499 E N 1.926 122.142 120.200 0.027 0.000 1.842 499 E HA 0.180 4.530 4.350 -0.000 0.000 0.278 499 E C 0.334 176.956 176.600 0.037 0.000 1.171 499 E CA -0.079 56.338 56.400 0.028 0.000 1.127 499 E CB -0.300 29.415 29.700 0.025 0.000 1.100 499 E HN 0.059 nan 8.360 nan 0.000 0.456 500 V N 1.470 121.407 119.914 0.039 0.000 3.151 500 V HA 0.087 4.207 4.120 -0.000 0.000 0.241 500 V C 0.413 176.532 176.094 0.040 0.000 1.173 500 V CA 0.324 62.654 62.300 0.050 0.000 1.154 500 V CB 0.523 32.380 31.823 0.056 0.000 0.898 500 V HN 0.347 nan 8.190 nan 0.000 0.473 501 S N 1.321 117.040 115.700 0.032 0.000 2.405 501 S HA 0.503 4.973 4.470 -0.000 0.000 0.291 501 S C 1.050 175.662 174.600 0.021 0.000 1.137 501 S CA 0.609 58.824 58.200 0.024 0.000 1.061 501 S CB 0.377 63.590 63.200 0.021 0.000 1.001 501 S HN 0.849 nan 8.310 nan 0.000 0.507 502 G N 2.784 111.595 108.800 0.019 0.000 2.184 502 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.206 502 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.206 502 G C 0.552 175.463 174.900 0.019 0.000 0.995 502 G CA 0.270 45.380 45.100 0.016 0.000 0.651 502 G HN 0.623 nan 8.290 nan 0.000 0.511 503 R N -0.726 119.789 120.500 0.025 0.000 3.969 503 R HA 0.517 4.857 4.340 -0.000 0.000 0.120 503 R C 0.924 177.248 176.300 0.040 0.000 0.681 503 R CA 1.546 57.663 56.100 0.029 0.000 1.259 503 R CB 0.223 30.541 30.300 0.029 0.000 1.619 503 R HN 1.643 nan 8.270 nan 0.000 0.452 504 G N -0.404 108.426 108.800 0.050 0.000 2.368 504 G HA2 0.073 4.033 3.960 -0.000 0.000 0.302 504 G HA3 0.073 4.033 3.960 -0.000 0.000 0.302 504 G C -0.155 174.807 174.900 0.103 0.000 1.329 504 G CA -0.326 44.816 45.100 0.070 0.000 0.935 504 G HN 0.000 nan 8.290 nan 0.000 0.590 505 V N 0.196 120.214 119.914 0.174 0.000 2.672 505 V HA 0.596 4.715 4.120 -0.000 0.000 0.242 505 V C 1.628 177.834 176.094 0.186 0.000 1.059 505 V CA 1.386 63.807 62.300 0.202 0.000 1.081 505 V CB -0.542 31.457 31.823 0.295 0.000 0.752 505 V HN 2.741 nan 8.190 nan 0.000 0.472 506 G N 0.512 109.483 108.800 0.286 0.000 3.209 506 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.686 506 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.686 506 G C -0.146 174.798 174.900 0.073 0.000 1.065 506 G CA 0.049 45.256 45.100 0.178 0.000 0.812 506 G HN 0.176 nan 8.290 nan 0.000 0.573 507 M N 1.757 121.427 119.600 0.118 0.000 2.195 507 M HA -0.079 4.401 4.480 -0.000 0.000 0.260 507 M C 2.361 178.719 176.300 0.096 0.000 1.066 507 M CA 2.972 58.312 55.300 0.067 0.000 1.089 507 M CB -0.350 32.333 32.600 0.139 0.000 1.377 507 M HN 0.762 nan 8.290 nan 0.000 0.411 508 D N -1.196 119.273 120.400 0.115 0.000 2.144 508 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 508 D C 1.796 178.098 176.300 0.003 0.000 0.984 508 D CA 1.527 55.589 54.000 0.103 0.000 0.834 508 D CB -0.873 39.982 40.800 0.092 0.000 0.955 508 D HN 0.377 nan 8.370 nan 0.000 0.465 509 V N 1.052 120.953 119.914 -0.022 0.000 2.515 509 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 509 V C 2.856 178.899 176.094 -0.085 0.000 1.058 509 V CA 0.919 63.192 62.300 -0.044 0.000 1.064 509 V CB -0.164 31.644 31.823 -0.025 0.000 0.675 509 V HN 0.117 nan 8.190 nan 0.000 0.461 510 V N -0.046 119.780 119.914 -0.148 0.000 2.358 510 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 510 V C 2.412 178.433 176.094 -0.122 0.000 1.047 510 V CA 2.200 64.411 62.300 -0.149 0.000 1.035 510 V CB -0.653 31.045 31.823 -0.208 0.000 0.658 510 V HN 0.538 nan 8.190 nan 0.000 0.452 511 K N 0.446 120.749 120.400 -0.163 0.000 2.097 511 K HA -0.234 4.086 4.320 -0.000 0.000 0.206 511 K C 1.913 178.395 176.600 -0.196 0.000 1.049 511 K CA 2.147 58.261 56.287 -0.288 0.000 0.933 511 K CB -0.237 31.941 32.500 -0.536 0.000 0.717 511 K HN 0.565 nan 8.250 nan 0.000 0.442 512 N N -0.235 118.388 118.700 -0.128 0.000 2.120 512 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 512 N C 1.695 177.176 175.510 -0.049 0.000 1.024 512 N CA 1.256 54.259 53.050 -0.077 0.000 0.852 512 N CB 0.094 38.556 38.487 -0.042 0.000 1.003 512 N HN -0.052 nan 8.380 nan 0.000 0.424 513 V N 0.264 120.151 119.914 -0.045 0.000 2.270 513 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 513 V C 2.162 178.228 176.094 -0.045 0.000 1.043 513 V CA 1.329 63.617 62.300 -0.020 0.000 1.014 513 V CB -0.571 31.248 31.823 -0.006 0.000 0.645 513 V HN 0.233 nan 8.190 nan 0.000 0.447 514 V N -0.128 119.737 119.914 -0.081 0.000 2.594 514 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 514 V C 2.321 178.339 176.094 -0.127 0.000 1.069 514 V CA 2.263 64.493 62.300 -0.117 0.000 1.082 514 V CB -0.323 31.429 31.823 -0.120 0.000 0.680 514 V HN 0.672 nan 8.190 nan 0.000 0.469 515 E N 0.324 120.459 120.200 -0.108 0.000 2.158 515 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 515 E C 2.246 178.819 176.600 -0.045 0.000 0.982 515 E CA 1.192 57.537 56.400 -0.092 0.000 0.823 515 E CB -0.137 29.503 29.700 -0.100 0.000 0.766 515 E HN 0.836 nan 8.360 nan 0.000 0.468 516 S N 0.510 116.204 115.700 -0.011 0.000 2.507 516 S HA -0.031 4.439 4.470 -0.000 0.000 0.235 516 S C 1.705 176.344 174.600 0.065 0.000 0.988 516 S CA 0.521 58.755 58.200 0.057 0.000 0.944 516 S CB -0.178 63.084 63.200 0.103 0.000 0.762 516 S HN 0.170 nan 8.310 nan 0.000 0.526 517 L N 0.798 122.013 121.223 -0.013 0.000 2.640 517 L HA 0.361 4.701 4.340 -0.000 0.000 0.230 517 L C 0.441 177.263 176.870 -0.080 0.000 1.123 517 L CA -0.215 54.596 54.840 -0.047 0.000 0.900 517 L CB -0.623 41.257 42.059 -0.298 0.000 1.146 517 L HN 0.256 nan 8.230 nan 0.000 0.484 518 N N 0.621 119.288 118.700 -0.055 0.000 2.815 518 N HA -0.123 4.617 4.740 -0.000 0.000 0.249 518 N C 0.399 175.855 175.510 -0.090 0.000 1.114 518 N CA 0.651 53.671 53.050 -0.049 0.000 0.717 518 N CB -0.721 37.765 38.487 -0.002 0.000 1.074 518 N HN 0.539 nan 8.380 nan 0.000 0.555 519 G N -0.342 108.376 108.800 -0.136 0.000 2.613 519 G HA2 0.720 4.680 3.960 -0.000 0.000 0.303 519 G HA3 0.720 4.680 3.960 -0.000 0.000 0.303 519 G C -0.228 174.602 174.900 -0.117 0.000 1.312 519 G CA 0.256 45.270 45.100 -0.143 0.000 1.036 519 G HN 0.295 nan 8.290 nan 0.000 0.513 520 S N -1.440 114.197 115.700 -0.105 0.000 2.549 520 S HA 0.739 5.209 4.470 -0.000 0.000 0.280 520 S C -0.706 173.834 174.600 -0.100 0.000 1.109 520 S CA -0.742 57.395 58.200 -0.105 0.000 0.905 520 S CB 2.027 65.182 63.200 -0.074 0.000 1.081 520 S HN 0.575 nan 8.310 nan 0.000 0.477 521 M N 1.931 121.447 119.600 -0.140 0.000 2.383 521 M HA 0.684 5.164 4.480 -0.000 0.000 0.325 521 M C -0.286 176.020 176.300 0.011 0.000 1.092 521 M CA -0.194 55.047 55.300 -0.098 0.000 0.961 521 M CB 2.155 34.617 32.600 -0.230 0.000 1.672 521 M HN 1.086 nan 8.290 nan 0.000 0.438 522 G N 4.036 112.901 108.800 0.109 0.000 2.612 522 G HA2 0.791 4.751 3.960 -0.000 0.000 0.298 522 G HA3 0.791 4.751 3.960 -0.000 0.000 0.298 522 G C -1.623 173.376 174.900 0.166 0.000 1.336 522 G CA -0.545 44.650 45.100 0.158 0.000 0.953 522 G HN 0.709 nan 8.290 nan 0.000 0.482 523 I N 0.162 120.809 120.570 0.128 0.000 2.689 523 I HA 0.516 4.686 4.170 -0.000 0.000 0.299 523 I C -0.713 175.417 176.117 0.021 0.000 1.059 523 I CA -0.767 60.564 61.300 0.051 0.000 1.055 523 I CB 2.759 40.731 38.000 -0.046 0.000 1.243 523 I HN 0.413 nan 8.210 nan 0.000 0.425 524 E N 3.425 123.633 120.200 0.015 0.000 2.291 524 E HA 0.592 4.942 4.350 -0.000 0.000 0.276 524 E C -1.640 174.964 176.600 0.006 0.000 0.896 524 E CA -0.566 55.841 56.400 0.010 0.000 0.774 524 E CB 2.547 32.258 29.700 0.018 0.000 1.227 524 E HN 0.499 nan 8.360 nan 0.000 0.413 525 S N 1.507 117.208 115.700 0.001 0.000 2.607 525 S HA 0.477 4.947 4.470 -0.000 0.000 0.273 525 S C -1.323 173.279 174.600 0.002 0.000 1.148 525 S CA -0.815 57.386 58.200 0.002 0.000 0.833 525 S CB 2.269 65.467 63.200 -0.004 0.000 1.130 525 S HN 0.485 nan 8.310 nan 0.000 0.470 526 E N 1.096 121.299 120.200 0.004 0.000 2.290 526 E HA 0.236 4.586 4.350 -0.000 0.000 0.274 526 E C -1.235 175.368 176.600 0.004 0.000 0.889 526 E CA -0.795 55.607 56.400 0.004 0.000 0.760 526 E CB 1.127 30.830 29.700 0.005 0.000 1.206 526 E HN 0.242 nan 8.360 nan 0.000 0.419 527 K N 2.733 123.135 120.400 0.003 0.000 2.504 527 K HA -0.094 4.226 4.320 -0.000 0.000 0.278 527 K C -0.361 176.242 176.600 0.005 0.000 1.025 527 K CA 1.007 57.296 56.287 0.004 0.000 1.093 527 K CB 0.106 32.607 32.500 0.002 0.000 0.873 527 K HN 0.646 nan 8.250 nan 0.000 0.483 528 D N 1.984 122.388 120.400 0.006 0.000 3.070 528 D HA -0.222 4.418 4.640 -0.000 0.000 0.220 528 D C 0.743 177.047 176.300 0.007 0.000 1.176 528 D CA 1.406 55.410 54.000 0.007 0.000 0.924 528 D CB -0.219 40.584 40.800 0.005 0.000 1.124 528 D HN 0.463 nan 8.370 nan 0.000 0.411 529 K N -0.225 120.180 120.400 0.007 0.000 2.216 529 K HA 0.434 4.754 4.320 -0.000 0.000 0.207 529 K C 1.088 177.694 176.600 0.009 0.000 1.041 529 K CA 1.309 57.600 56.287 0.008 0.000 0.966 529 K CB 0.685 33.189 32.500 0.007 0.000 0.955 529 K HN 0.299 nan 8.250 nan 0.000 0.468 530 G N -1.655 107.151 108.800 0.010 0.000 2.327 530 G HA2 0.249 4.209 3.960 -0.000 0.000 0.291 530 G HA3 0.249 4.209 3.960 -0.000 0.000 0.291 530 G C -1.480 173.427 174.900 0.013 0.000 1.290 530 G CA -0.712 44.396 45.100 0.013 0.000 0.857 530 G HN -0.070 nan 8.290 nan 0.000 0.520 531 T N 0.377 114.940 114.554 0.016 0.000 2.971 531 T HA 0.620 4.970 4.350 -0.000 0.000 0.304 531 T C -0.809 173.904 174.700 0.021 0.000 1.038 531 T CA -0.603 61.507 62.100 0.017 0.000 1.007 531 T CB 1.915 70.795 68.868 0.020 0.000 1.055 531 T HN 0.649 nan 8.240 nan 0.000 0.451 532 K N 2.790 123.203 120.400 0.023 0.000 2.535 532 K HA 0.624 4.944 4.320 -0.000 0.000 0.253 532 K C -1.195 175.428 176.600 0.039 0.000 0.953 532 K CA -0.658 55.647 56.287 0.029 0.000 0.863 532 K CB 1.525 34.041 32.500 0.026 0.000 1.111 532 K HN 0.446 nan 8.250 nan 0.000 0.431 533 V N 4.203 124.145 119.914 0.048 0.000 2.370 533 V HA 0.480 4.600 4.120 -0.000 0.000 0.279 533 V C -0.973 175.160 176.094 0.065 0.000 1.029 533 V CA 0.107 62.448 62.300 0.068 0.000 0.870 533 V CB 1.554 33.427 31.823 0.084 0.000 0.984 533 V HN 0.821 nan 8.190 nan 0.000 0.451 534 T N 8.382 122.976 114.554 0.068 0.000 2.824 534 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 534 T C -0.357 174.370 174.700 0.045 0.000 0.995 534 T CA -0.145 61.989 62.100 0.055 0.000 1.009 534 T CB 1.174 70.070 68.868 0.047 0.000 0.955 534 T HN 0.594 nan 8.240 nan 0.000 0.452 535 I N 2.846 123.439 120.570 0.039 0.000 2.436 535 I HA 0.437 4.607 4.170 -0.000 0.000 0.289 535 I C 0.074 176.194 176.117 0.005 0.000 1.010 535 I CA -0.808 60.499 61.300 0.012 0.000 1.098 535 I CB 1.801 39.812 38.000 0.018 0.000 1.266 535 I HN 0.310 nan 8.210 nan 0.000 0.434 536 R N 5.635 126.119 120.500 -0.027 0.000 2.445 536 R HA 0.708 5.047 4.340 -0.000 0.000 0.308 536 R C -1.533 174.720 176.300 -0.079 0.000 0.961 536 R CA -0.994 55.087 56.100 -0.032 0.000 0.862 536 R CB 2.022 32.306 30.300 -0.026 0.000 1.144 536 R HN 0.275 nan 8.270 nan 0.000 0.447 537 L N 4.819 125.996 121.223 -0.078 0.000 2.409 537 L HA 0.435 4.775 4.340 -0.000 0.000 0.272 537 L C -2.273 174.573 176.870 -0.040 0.000 0.980 537 L CA -2.524 52.224 54.840 -0.153 0.000 0.826 537 L CB 1.957 43.874 42.059 -0.236 0.000 1.268 537 L HN 0.464 nan 8.230 nan 0.000 0.407 538 P HA 0.100 nan 4.420 nan 0.000 0.267 538 P C 0.546 177.918 177.300 0.121 0.000 1.205 538 P CA -0.009 63.122 63.100 0.052 0.000 0.765 538 P CB 1.007 32.745 31.700 0.063 0.000 0.828 539 L N 2.031 123.265 121.223 0.018 0.000 2.446 539 L HA 0.047 4.387 4.340 -0.000 0.000 0.219 539 L C 1.675 178.535 176.870 -0.016 0.000 1.116 539 L CA 0.918 55.743 54.840 -0.025 0.000 0.844 539 L CB -0.226 41.736 42.059 -0.162 0.000 0.970 539 L HN 0.518 nan 8.230 nan 0.000 0.457 540 T N -3.553 111.000 114.554 -0.001 0.000 2.762 540 T HA 0.420 4.769 4.350 -0.000 0.000 0.272 540 T C -0.129 174.579 174.700 0.013 0.000 0.982 540 T CA -0.839 61.258 62.100 -0.005 0.000 1.013 540 T CB 1.188 70.048 68.868 -0.014 0.000 1.309 540 T HN -0.303 nan 8.240 nan 0.000 0.572 541 L N 1.364 122.589 121.223 0.003 0.000 2.349 541 L HA 0.554 4.894 4.340 -0.000 0.000 0.275 541 L C 0.590 177.464 176.870 0.007 0.000 1.115 541 L CA -0.430 54.414 54.840 0.007 0.000 0.820 541 L CB 0.457 42.514 42.059 -0.002 0.000 1.135 541 L HN 1.026 nan 8.230 nan 0.000 0.445 542 A N 6.083 128.910 122.820 0.011 0.000 2.253 542 A HA 0.640 4.959 4.320 -0.000 0.000 0.316 542 A C -0.158 177.424 177.584 -0.003 0.000 1.327 542 A CA -0.395 51.645 52.037 0.005 0.000 0.917 542 A CB 0.008 19.013 19.000 0.008 0.000 1.162 542 A HN 0.652 nan 8.150 nan 0.000 0.535 543 I N 4.747 125.313 120.570 -0.006 0.000 2.330 543 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 543 I C -0.122 175.989 176.117 -0.010 0.000 1.001 543 I CA -0.364 60.931 61.300 -0.008 0.000 1.193 543 I CB 1.115 39.111 38.000 -0.007 0.000 1.345 543 I HN 0.694 nan 8.210 nan 0.000 0.461 544 I N 3.507 124.070 120.570 -0.012 0.000 2.740 544 I HA 0.556 4.726 4.170 -0.000 0.000 0.303 544 I C -0.465 175.645 176.117 -0.012 0.000 1.044 544 I CA -0.670 60.622 61.300 -0.013 0.000 1.064 544 I CB 2.025 40.016 38.000 -0.015 0.000 1.249 544 I HN 0.541 nan 8.210 nan 0.000 0.433 545 C N 5.344 124.638 119.300 -0.010 0.000 2.415 545 C HA 0.859 5.319 4.460 -0.000 0.000 0.369 545 C C 0.533 175.518 174.990 -0.008 0.000 1.279 545 C CA 0.264 59.277 59.018 -0.009 0.000 1.886 545 C CB -0.696 27.039 27.740 -0.008 0.000 2.468 545 C HN 0.953 nan 8.230 nan 0.000 0.553 546 A N 5.406 128.222 122.820 -0.007 0.000 2.498 546 A HA 0.729 5.049 4.320 -0.000 0.000 0.298 546 A C -1.214 176.372 177.584 0.003 0.000 1.075 546 A CA -0.679 51.356 52.037 -0.003 0.000 0.714 546 A CB 1.096 20.093 19.000 -0.005 0.000 1.299 546 A HN 1.069 nan 8.150 nan 0.000 0.407 547 L N 1.901 123.129 121.223 0.009 0.000 2.260 547 L HA 0.528 4.868 4.340 -0.000 0.000 0.289 547 L C -0.843 176.045 176.870 0.030 0.000 1.057 547 L CA -0.120 54.729 54.840 0.015 0.000 0.811 547 L CB 0.318 42.386 42.059 0.014 0.000 1.184 547 L HN 0.585 nan 8.230 nan 0.000 0.429 548 L N 6.487 127.727 121.223 0.028 0.000 2.331 548 L HA 0.499 4.839 4.340 -0.000 0.000 0.278 548 L C -0.240 176.667 176.870 0.061 0.000 1.106 548 L CA -0.680 54.183 54.840 0.039 0.000 0.824 548 L CB 1.154 43.225 42.059 0.020 0.000 1.142 548 L HN 0.539 nan 8.230 nan 0.000 0.443 549 V N 0.805 120.781 119.914 0.103 0.000 2.823 549 V HA 0.593 4.713 4.120 -0.000 0.000 0.312 549 V C -0.656 175.547 176.094 0.183 0.000 1.072 549 V CA -1.028 61.350 62.300 0.130 0.000 0.937 549 V CB 1.984 33.889 31.823 0.136 0.000 1.013 549 V HN 0.735 nan 8.190 nan 0.000 0.430 550 K N 2.114 122.610 120.400 0.160 0.000 2.221 550 K HA 0.844 5.164 4.320 -0.000 0.000 0.258 550 K C -1.783 174.944 176.600 0.212 0.000 0.944 550 K CA -0.653 55.737 56.287 0.172 0.000 0.823 550 K CB 2.097 34.653 32.500 0.092 0.000 1.113 550 K HN 0.736 nan 8.250 nan 0.000 0.431 551 V N 4.620 124.703 119.914 0.282 0.000 2.612 551 V HA 0.199 4.319 4.120 -0.000 0.000 0.301 551 V C -0.203 176.024 176.094 0.222 0.000 1.059 551 V CA -0.897 61.562 62.300 0.265 0.000 0.886 551 V CB 1.456 33.466 31.823 0.311 0.000 1.007 551 V HN 1.119 nan 8.190 nan 0.000 0.426 552 N N 3.815 122.565 118.700 0.083 0.000 2.710 552 N HA -0.268 4.472 4.740 -0.000 0.000 0.249 552 N C 0.881 176.427 175.510 0.060 0.000 1.059 552 N CA 0.901 53.978 53.050 0.044 0.000 0.720 552 N CB -0.500 38.035 38.487 0.080 0.000 0.983 552 N HN 1.005 nan 8.380 nan 0.000 0.544 553 N N -1.195 117.536 118.700 0.051 0.000 2.936 553 N HA -0.189 4.551 4.740 -0.000 0.000 0.236 553 N C -0.848 174.680 175.510 0.030 0.000 0.930 553 N CA 1.522 54.591 53.050 0.033 0.000 0.966 553 N CB -0.786 37.709 38.487 0.013 0.000 1.090 553 N HN 0.458 nan 8.380 nan 0.000 0.592 554 L N 0.576 121.839 121.223 0.067 0.000 2.334 554 L HA 0.597 4.937 4.340 -0.000 0.000 0.275 554 L C 0.283 177.096 176.870 -0.095 0.000 1.036 554 L CA -1.196 53.620 54.840 -0.041 0.000 0.807 554 L CB 1.638 43.666 42.059 -0.052 0.000 1.231 554 L HN -0.139 nan 8.230 nan 0.000 0.438 555 V N 2.129 121.885 119.914 -0.264 0.000 2.439 555 V HA 0.374 4.494 4.120 -0.000 0.000 0.282 555 V C -0.794 175.033 176.094 -0.445 0.000 1.039 555 V CA -0.531 61.649 62.300 -0.200 0.000 0.913 555 V CB 1.027 32.782 31.823 -0.114 0.000 0.983 555 V HN 0.419 nan 8.190 nan 0.000 0.460 556 Y N 1.763 122.070 120.300 0.012 0.000 2.536 556 Y HA 0.786 5.336 4.550 -0.000 0.000 0.347 556 Y C 0.258 176.157 175.900 -0.001 0.000 1.000 556 Y CA -0.851 57.252 58.100 0.005 0.000 1.051 556 Y CB 2.178 40.675 38.460 0.061 0.000 1.259 556 Y HN 0.705 nan 8.280 nan 0.000 0.468 557 A N 2.831 125.730 122.820 0.131 0.000 2.331 557 A HA 0.816 5.136 4.320 -0.000 0.000 0.320 557 A C -1.203 176.420 177.584 0.066 0.000 1.138 557 A CA -0.628 51.448 52.037 0.064 0.000 0.790 557 A CB 0.367 19.370 19.000 0.005 0.000 1.206 557 A HN 0.710 nan 8.150 nan 0.000 0.470 558 I N 3.280 123.879 120.570 0.048 0.000 2.382 558 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 558 I C -2.433 173.689 176.117 0.008 0.000 1.002 558 I CA -2.279 59.039 61.300 0.029 0.000 1.135 558 I CB 2.181 40.192 38.000 0.019 0.000 1.288 558 I HN 0.368 nan 8.210 nan 0.000 0.448 559 P HA -0.010 nan 4.420 nan 0.000 0.260 559 P C 0.806 178.099 177.300 -0.012 0.000 1.185 559 P CA 0.100 63.195 63.100 -0.007 0.000 0.763 559 P CB 0.493 32.187 31.700 -0.009 0.000 0.776 560 I N 4.275 124.838 120.570 -0.011 0.000 2.423 560 I HA -0.278 3.892 4.170 -0.000 0.000 0.254 560 I C 2.160 178.267 176.117 -0.017 0.000 1.151 560 I CA 1.460 62.753 61.300 -0.013 0.000 1.421 560 I CB -0.967 37.027 38.000 -0.010 0.000 1.079 560 I HN 0.387 nan 8.210 nan 0.000 0.431 561 A N 0.213 123.024 122.820 -0.016 0.000 1.986 561 A HA -0.243 4.076 4.320 -0.000 0.000 0.220 561 A C 2.129 179.701 177.584 -0.020 0.000 1.171 561 A CA 2.173 54.200 52.037 -0.016 0.000 0.640 561 A CB -0.610 18.381 19.000 -0.015 0.000 0.811 561 A HN 0.531 nan 8.150 nan 0.000 0.451 562 N N -0.333 118.353 118.700 -0.024 0.000 2.349 562 N HA 0.101 4.841 4.740 -0.000 0.000 0.180 562 N C 0.559 176.041 175.510 -0.048 0.000 1.024 562 N CA 0.248 53.277 53.050 -0.034 0.000 0.869 562 N CB -0.270 38.195 38.487 -0.037 0.000 1.022 562 N HN 0.454 nan 8.380 nan 0.000 0.433 563 I N 3.155 123.695 120.570 -0.050 0.000 2.906 563 I HA -0.141 4.029 4.170 -0.000 0.000 0.301 563 I C 1.454 177.544 176.117 -0.043 0.000 1.221 563 I CA 0.542 61.809 61.300 -0.055 0.000 1.435 563 I CB 0.313 38.289 38.000 -0.040 0.000 1.345 563 I HN 0.227 nan 8.210 nan 0.000 0.558 564 D N 4.105 124.475 120.400 -0.049 0.000 2.423 564 D HA 0.014 4.654 4.640 -0.000 0.000 0.208 564 D C 0.440 176.723 176.300 -0.028 0.000 1.068 564 D CA 0.371 54.350 54.000 -0.035 0.000 0.860 564 D CB 0.934 41.714 40.800 -0.034 0.000 0.992 564 D HN 0.564 nan 8.370 nan 0.000 0.504 565 T N -0.519 114.016 114.554 -0.033 0.000 2.907 565 T HA 0.488 4.838 4.350 -0.000 0.000 0.344 565 T C -2.045 172.641 174.700 -0.023 0.000 1.675 565 T CA -0.700 61.386 62.100 -0.023 0.000 1.076 565 T CB 0.945 69.801 68.868 -0.019 0.000 1.483 565 T HN 0.028 nan 8.240 nan 0.000 0.487 566 I N 4.416 124.978 120.570 -0.013 0.000 2.499 566 I HA 0.601 4.771 4.170 -0.000 0.000 0.288 566 I C -1.299 174.819 176.117 0.001 0.000 1.048 566 I CA -1.070 60.226 61.300 -0.006 0.000 1.062 566 I CB 1.795 39.795 38.000 -0.001 0.000 1.238 566 I HN 0.565 nan 8.210 nan 0.000 0.426 567 L N 3.512 124.738 121.223 0.005 0.000 2.445 567 L HA 0.694 5.034 4.340 -0.000 0.000 0.262 567 L C 0.064 176.944 176.870 0.018 0.000 0.974 567 L CA -0.702 54.144 54.840 0.009 0.000 0.822 567 L CB 1.645 43.707 42.059 0.006 0.000 1.339 567 L HN 0.552 nan 8.230 nan 0.000 0.409 568 S N 1.606 117.318 115.700 0.019 0.000 2.564 568 S HA 0.776 5.246 4.470 -0.000 0.000 0.278 568 S C -0.236 174.380 174.600 0.027 0.000 1.333 568 S CA -0.212 58.003 58.200 0.026 0.000 1.048 568 S CB 0.908 64.122 63.200 0.022 0.000 0.900 568 S HN 0.669 nan 8.310 nan 0.000 0.505 569 I N 1.081 121.673 120.570 0.036 0.000 3.195 569 I HA 0.620 4.790 4.170 -0.000 0.000 0.313 569 I C -0.508 175.637 176.117 0.046 0.000 1.237 569 I CA -0.163 61.159 61.300 0.036 0.000 0.963 569 I CB 2.293 40.314 38.000 0.035 0.000 1.278 569 I HN 1.057 nan 8.210 nan 0.000 0.460 570 S N 1.935 117.660 115.700 0.042 0.000 2.677 570 S HA 0.562 5.032 4.470 -0.000 0.000 0.304 570 S C 0.493 175.125 174.600 0.053 0.000 1.108 570 S CA -0.774 57.453 58.200 0.046 0.000 0.944 570 S CB 1.794 65.013 63.200 0.032 0.000 1.127 570 S HN 0.557 nan 8.310 nan 0.000 0.511 571 K N 0.591 121.026 120.400 0.059 0.000 2.103 571 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 571 K C 1.340 177.966 176.600 0.042 0.000 1.048 571 K CA 1.828 58.154 56.287 0.065 0.000 0.930 571 K CB -0.298 32.241 32.500 0.065 0.000 0.716 571 K HN 0.581 nan 8.250 nan 0.000 0.444 572 E N 0.968 121.187 120.200 0.031 0.000 2.347 572 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 572 E C 1.123 177.732 176.600 0.015 0.000 1.008 572 E CA 0.882 57.295 56.400 0.020 0.000 0.852 572 E CB -0.037 29.673 29.700 0.017 0.000 0.783 572 E HN 0.269 nan 8.360 nan 0.000 0.505 573 D N 0.149 120.559 120.400 0.017 0.000 2.317 573 D HA -0.019 4.621 4.640 -0.000 0.000 0.211 573 D C 0.284 176.587 176.300 0.004 0.000 0.966 573 D CA 0.419 54.425 54.000 0.011 0.000 0.876 573 D CB 0.241 41.049 40.800 0.014 0.000 0.927 573 D HN 0.254 nan 8.370 nan 0.000 0.519 574 I N 2.236 122.810 120.570 0.006 0.000 2.329 574 I HA 0.040 4.210 4.170 -0.000 0.000 0.295 574 I C 0.301 176.408 176.117 -0.015 0.000 1.109 574 I CA -0.066 61.228 61.300 -0.009 0.000 1.297 574 I CB 0.241 38.237 38.000 -0.006 0.000 1.433 574 I HN -0.342 nan 8.210 nan 0.000 0.509 575 Q N 7.066 126.852 119.800 -0.024 0.000 2.256 575 Q HA 0.340 4.680 4.340 -0.000 0.000 0.254 575 Q C -0.259 175.718 176.000 -0.038 0.000 0.916 575 Q CA -0.737 55.051 55.803 -0.024 0.000 0.932 575 Q CB 1.529 30.255 28.738 -0.020 0.000 1.207 575 Q HN 0.551 nan 8.270 nan 0.000 0.426 576 R N 1.912 122.391 120.500 -0.034 0.000 2.204 576 R HA 0.265 4.605 4.340 -0.000 0.000 0.341 576 R C 0.293 176.571 176.300 -0.038 0.000 1.035 576 R CA -0.244 55.830 56.100 -0.044 0.000 0.887 576 R CB 0.134 30.412 30.300 -0.036 0.000 1.114 576 R HN 0.473 nan 8.270 nan 0.000 0.473 577 V N 2.022 121.909 119.914 -0.046 0.000 6.323 577 V HA 0.044 4.163 4.120 -0.000 0.000 0.271 577 V C 1.744 177.816 176.094 -0.036 0.000 1.576 577 V CA 0.226 62.504 62.300 -0.036 0.000 0.608 577 V CB -0.512 31.290 31.823 -0.035 0.000 1.450 577 V HN 0.864 nan 8.190 nan 0.000 0.364 578 Q N 2.093 121.872 119.800 -0.035 0.000 1.094 578 Q HA -0.266 4.074 4.340 -0.000 0.000 0.742 578 Q C 1.590 177.568 176.000 -0.037 0.000 0.940 578 Q CA 2.464 58.248 55.803 -0.032 0.000 0.858 578 Q CB -1.083 27.636 28.738 -0.031 0.000 0.917 578 Q HN 0.914 nan 8.270 nan 0.000 0.281 579 D N -0.883 119.490 120.400 -0.044 0.000 2.392 579 D HA 0.080 4.720 4.640 -0.000 0.000 0.206 579 D C 0.282 176.536 176.300 -0.078 0.000 1.046 579 D CA -0.125 53.846 54.000 -0.048 0.000 0.865 579 D CB 0.184 40.963 40.800 -0.036 0.000 0.969 579 D HN 0.019 nan 8.370 nan 0.000 0.509 580 R N 1.008 121.450 120.500 -0.096 0.000 2.582 580 R HA 0.316 4.655 4.340 -0.000 0.000 0.271 580 R C -0.760 175.445 176.300 -0.160 0.000 1.078 580 R CA 0.035 56.038 56.100 -0.161 0.000 1.127 580 R CB 0.536 30.744 30.300 -0.154 0.000 1.038 580 R HN -0.015 nan 8.270 nan 0.000 0.500 581 D N 0.908 121.169 120.400 -0.231 0.000 2.248 581 D HA 0.454 5.094 4.640 -0.000 0.000 0.246 581 D C -0.771 175.418 176.300 -0.186 0.000 1.027 581 D CA -0.350 53.541 54.000 -0.181 0.000 0.853 581 D CB 1.704 42.392 40.800 -0.188 0.000 1.243 581 D HN 0.239 nan 8.370 nan 0.000 0.462 582 V N -1.451 118.396 119.914 -0.111 0.000 3.181 582 V HA 0.770 4.890 4.120 -0.000 0.000 0.308 582 V C -0.555 175.512 176.094 -0.046 0.000 1.214 582 V CA -1.074 61.179 62.300 -0.079 0.000 1.053 582 V CB 1.893 33.682 31.823 -0.058 0.000 1.069 582 V HN 0.558 nan 8.190 nan 0.000 0.441 583 I N -0.904 119.650 120.570 -0.026 0.000 2.865 583 I HA 0.898 5.068 4.170 -0.000 0.000 0.302 583 I C -1.187 174.926 176.117 -0.006 0.000 1.140 583 I CA -1.186 60.106 61.300 -0.013 0.000 1.021 583 I CB 2.378 40.374 38.000 -0.006 0.000 1.233 583 I HN 0.423 nan 8.210 nan 0.000 0.427 584 V N 5.609 125.521 119.914 -0.003 0.000 2.357 584 V HA 0.447 4.567 4.120 -0.000 0.000 0.284 584 V C -0.186 175.908 176.094 0.001 0.000 1.018 584 V CA -0.406 61.893 62.300 -0.001 0.000 0.841 584 V CB 1.354 33.176 31.823 -0.002 0.000 0.991 584 V HN 0.438 nan 8.190 nan 0.000 0.437 585 I N 5.734 126.305 120.570 0.002 0.000 2.390 585 I HA 0.479 4.649 4.170 -0.000 0.000 0.283 585 I C 0.820 176.938 176.117 0.002 0.000 1.016 585 I CA -0.505 60.796 61.300 0.002 0.000 1.151 585 I CB 0.925 38.926 38.000 0.001 0.000 1.293 585 I HN 0.720 nan 8.210 nan 0.000 0.458 586 R N 3.894 124.395 120.500 0.002 0.000 3.641 586 R HA -0.235 4.105 4.340 -0.000 0.000 0.286 586 R C 1.085 177.386 176.300 0.002 0.000 1.153 586 R CA 0.672 56.773 56.100 0.002 0.000 0.775 586 R CB -1.765 28.536 30.300 0.001 0.000 1.215 586 R HN 1.102 nan 8.270 nan 0.000 0.474 587 G N -0.363 108.438 108.800 0.002 0.000 2.217 587 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.246 587 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.246 587 G C -0.096 174.805 174.900 0.002 0.000 0.990 587 G CA 0.281 45.382 45.100 0.002 0.000 0.627 587 G HN 0.472 nan 8.290 nan 0.000 0.522 588 E N 1.018 121.220 120.200 0.004 0.000 2.152 588 E HA 0.442 4.792 4.350 -0.000 0.000 0.285 588 E C 0.265 176.868 176.600 0.006 0.000 1.043 588 E CA -0.504 55.900 56.400 0.006 0.000 0.839 588 E CB 0.876 30.581 29.700 0.008 0.000 1.069 588 E HN 0.120 nan 8.360 nan 0.000 0.399 589 V N 7.126 127.043 119.914 0.005 0.000 2.439 589 V HA 0.143 4.263 4.120 -0.000 0.000 0.271 589 V C 0.388 176.489 176.094 0.010 0.000 1.040 589 V CA 0.229 62.530 62.300 0.002 0.000 1.002 589 V CB 0.236 32.058 31.823 -0.002 0.000 1.000 589 V HN 0.580 nan 8.190 nan 0.000 0.477 590 I N 7.579 128.156 120.570 0.011 0.000 2.406 590 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 590 I C -2.458 173.675 176.117 0.027 0.000 0.999 590 I CA -2.307 59.012 61.300 0.031 0.000 1.124 590 I CB 2.547 40.565 38.000 0.031 0.000 1.289 590 I HN 0.411 nan 8.210 nan 0.000 0.441 591 P HA 0.133 nan 4.420 nan 0.000 0.268 591 P C -0.951 176.371 177.300 0.037 0.000 1.204 591 P CA -0.018 63.087 63.100 0.009 0.000 0.768 591 P CB 0.779 32.548 31.700 0.116 0.000 0.842 592 V N 4.479 124.265 119.914 -0.214 0.000 2.841 592 V HA 0.445 4.565 4.120 -0.000 0.000 0.310 592 V C -1.137 174.718 176.094 -0.398 0.000 1.090 592 V CA -0.468 61.761 62.300 -0.120 0.000 0.930 592 V CB 1.834 33.616 31.823 -0.068 0.000 1.014 592 V HN 0.352 nan 8.190 nan 0.000 0.425 593 Y N 2.230 122.511 120.300 -0.031 0.000 2.406 593 Y HA 0.609 5.159 4.550 -0.000 0.000 0.340 593 Y C 0.325 176.075 175.900 -0.251 0.000 0.975 593 Y CA -1.081 56.946 58.100 -0.122 0.000 1.056 593 Y CB 1.647 40.063 38.460 -0.073 0.000 1.210 593 Y HN 0.450 nan 8.280 nan 0.000 0.448 594 R N 3.219 123.528 120.500 -0.319 0.000 2.248 594 R HA 0.216 4.556 4.340 -0.000 0.000 0.328 594 R C 1.049 176.942 176.300 -0.679 0.000 1.067 594 R CA -0.299 55.300 56.100 -0.835 0.000 0.924 594 R CB 0.786 30.266 30.300 -1.368 0.000 1.013 594 R HN 0.854 nan 8.270 nan 0.000 0.454 595 L N 2.445 123.392 121.223 -0.459 0.000 2.081 595 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 595 L C 1.614 178.430 176.870 -0.090 0.000 1.080 595 L CA 1.715 56.442 54.840 -0.189 0.000 0.754 595 L CB -0.091 41.925 42.059 -0.072 0.000 0.893 595 L HN 0.817 nan 8.230 nan 0.000 0.433 596 W N -1.014 120.275 121.300 -0.018 0.000 2.825 596 W HA -0.046 4.614 4.660 -0.000 0.000 0.243 596 W C 1.893 178.420 176.519 0.012 0.000 1.293 596 W CA 0.369 57.715 57.345 0.001 0.000 1.403 596 W CB -0.408 29.064 29.460 0.022 0.000 1.134 596 W HN 0.094 nan 8.180 nan 0.000 0.666 597 E N 0.590 120.648 120.200 -0.237 0.000 2.290 597 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 597 E C 1.960 178.513 176.600 -0.078 0.000 0.948 597 E CA 0.458 56.770 56.400 -0.146 0.000 0.895 597 E CB 0.166 29.702 29.700 -0.273 0.000 0.865 597 E HN 0.148 nan 8.360 nan 0.000 0.486 598 V N 1.620 121.471 119.914 -0.105 0.000 2.358 598 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 598 V C 2.007 178.058 176.094 -0.072 0.000 1.047 598 V CA 1.353 63.603 62.300 -0.084 0.000 1.035 598 V CB -0.371 31.382 31.823 -0.117 0.000 0.658 598 V HN 0.211 nan 8.190 nan 0.000 0.452 599 L N -1.192 120.003 121.223 -0.047 0.000 2.338 599 L HA 0.302 4.642 4.340 -0.000 0.000 0.202 599 L C 0.676 177.573 176.870 0.044 0.000 1.208 599 L CA 0.306 55.143 54.840 -0.005 0.000 2.369 599 L CB -0.194 41.889 42.059 0.041 0.000 2.113 599 L HN 0.241 nan 8.230 nan 0.000 1.047 600 Q N 0.511 120.370 119.800 0.098 0.000 2.507 600 Q HA 0.307 4.647 4.340 -0.000 0.000 0.248 600 Q C -1.036 175.051 176.000 0.146 0.000 0.941 600 Q CA -0.401 55.468 55.803 0.110 0.000 1.003 600 Q CB 1.839 30.631 28.738 0.090 0.000 1.517 600 Q HN 0.450 nan 8.270 nan 0.000 0.443 611 E N 1.296 121.563 120.200 0.111 0.000 2.248 611 E HA 0.746 5.096 4.350 -0.000 0.000 0.267 611 E C -1.256 175.387 176.600 0.071 0.000 0.877 611 E CA -0.644 55.803 56.400 0.077 0.000 0.759 611 E CB 2.460 32.203 29.700 0.070 0.000 1.182 611 E HN 0.716 nan 8.360 nan 0.000 0.418 612 A N 2.390 125.235 122.820 0.042 0.000 2.267 612 A HA 0.457 4.777 4.320 -0.000 0.000 0.315 612 A C -0.363 177.221 177.584 0.001 0.000 1.297 612 A CA -0.677 51.374 52.037 0.023 0.000 0.865 612 A CB 0.452 19.461 19.000 0.016 0.000 1.165 612 A HN 0.290 nan 8.150 nan 0.000 0.513 613 V N 5.399 125.306 119.914 -0.011 0.000 2.284 613 V HA 0.132 4.252 4.120 -0.000 0.000 0.260 613 V C -0.009 176.029 176.094 -0.092 0.000 1.084 613 V CA -0.399 61.879 62.300 -0.038 0.000 0.894 613 V CB -0.003 31.802 31.823 -0.029 0.000 1.119 613 V HN 0.668 nan 8.190 nan 0.000 0.484 614 I N 6.254 126.772 120.570 -0.087 0.000 2.452 614 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 614 I C 0.400 176.416 176.117 -0.169 0.000 1.079 614 I CA 0.533 61.755 61.300 -0.130 0.000 1.387 614 I CB 0.946 38.902 38.000 -0.074 0.000 1.404 614 I HN 0.451 nan 8.210 nan 0.000 0.522 615 V N 5.297 125.030 119.914 -0.302 0.000 3.103 615 V HA 0.700 4.820 4.120 -0.000 0.000 0.318 615 V C -0.162 175.797 176.094 -0.224 0.000 1.114 615 V CA -1.090 61.048 62.300 -0.270 0.000 1.020 615 V CB 2.515 34.142 31.823 -0.327 0.000 1.085 615 V HN 0.826 nan 8.190 nan 0.000 0.446 616 R N 1.354 121.787 120.500 -0.110 0.000 2.467 616 R HA 0.648 4.988 4.340 -0.000 0.000 0.299 616 R C -2.034 174.274 176.300 0.013 0.000 1.120 616 R CA -0.381 55.701 56.100 -0.030 0.000 0.940 616 R CB 1.853 32.140 30.300 -0.021 0.000 1.161 616 R HN 0.751 nan 8.270 nan 0.000 0.506 617 V N 5.369 125.328 119.914 0.076 0.000 2.294 617 V HA 0.376 4.496 4.120 -0.000 0.000 0.272 617 V C 1.205 177.332 176.094 0.055 0.000 1.027 617 V CA 0.495 62.841 62.300 0.077 0.000 0.823 617 V CB 0.585 32.490 31.823 0.137 0.000 1.030 617 V HN 1.113 nan 8.190 nan 0.000 0.457 618 G N 5.645 114.461 108.800 0.026 0.000 2.677 618 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.321 618 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.321 618 G C 0.981 175.895 174.900 0.024 0.000 1.181 618 G CA 0.900 46.010 45.100 0.017 0.000 0.965 618 G HN 0.544 nan 8.290 nan 0.000 0.548 619 N N 1.408 120.125 118.700 0.029 0.000 2.278 619 N HA 0.020 4.760 4.740 -0.000 0.000 0.181 619 N C 1.092 176.634 175.510 0.053 0.000 1.023 619 N CA 0.565 53.634 53.050 0.033 0.000 0.862 619 N CB -0.166 38.337 38.487 0.027 0.000 1.003 619 N HN 0.581 nan 8.380 nan 0.000 0.431 620 R N 1.858 122.401 120.500 0.072 0.000 2.500 620 R HA -0.025 4.315 4.340 -0.000 0.000 0.281 620 R C 0.381 176.788 176.300 0.179 0.000 0.953 620 R CA 0.702 56.881 56.100 0.132 0.000 1.108 620 R CB 0.184 30.570 30.300 0.145 0.000 0.901 620 R HN 0.146 nan 8.270 nan 0.000 0.410 621 K N 3.916 124.435 120.400 0.198 0.000 2.656 621 K HA 0.169 4.489 4.320 -0.000 0.000 0.241 621 K C -1.651 175.067 176.600 0.197 0.000 0.967 621 K CA -0.618 55.746 56.287 0.127 0.000 0.946 621 K CB 0.736 33.270 32.500 0.057 0.000 1.164 621 K HN 0.546 nan 8.250 nan 0.000 0.459 622 Y N -0.253 120.075 120.300 0.047 0.000 2.638 622 Y HA 0.826 5.376 4.550 -0.000 0.000 0.339 622 Y C -0.314 175.633 175.900 0.078 0.000 1.084 622 Y CA -1.340 56.814 58.100 0.090 0.000 1.068 622 Y CB 1.052 39.629 38.460 0.195 0.000 1.294 622 Y HN 0.334 nan 8.280 nan 0.000 0.480 623 G N 0.795 109.633 108.800 0.063 0.000 2.432 623 G HA2 0.656 4.616 3.960 -0.000 0.000 0.331 623 G HA3 0.656 4.616 3.960 -0.000 0.000 0.331 623 G C -1.716 173.238 174.900 0.090 0.000 1.170 623 G CA -1.095 43.983 45.100 -0.037 0.000 0.943 623 G HN 0.691 nan 8.290 nan 0.000 0.483 624 I N 1.453 122.021 120.570 -0.003 0.000 2.382 624 I HA 0.207 4.377 4.170 -0.000 0.000 0.285 624 I C -0.244 175.878 176.117 0.008 0.000 1.007 624 I CA -0.765 60.556 61.300 0.035 0.000 1.142 624 I CB 2.027 40.019 38.000 -0.014 0.000 1.289 624 I HN 0.037 nan 8.210 nan 0.000 0.453 625 V N 7.372 127.271 119.914 -0.026 0.000 2.530 625 V HA 0.400 4.520 4.120 -0.000 0.000 0.282 625 V C 0.227 176.361 176.094 0.066 0.000 1.048 625 V CA -0.318 61.972 62.300 -0.015 0.000 0.997 625 V CB 1.365 33.132 31.823 -0.095 0.000 0.987 625 V HN 0.556 nan 8.190 nan 0.000 0.477 626 V N 1.134 121.192 119.914 0.240 0.000 3.160 626 V HA 0.626 4.746 4.120 -0.000 0.000 0.310 626 V C 0.380 176.678 176.094 0.341 0.000 1.181 626 V CA -0.692 61.826 62.300 0.363 0.000 1.047 626 V CB 2.086 34.028 31.823 0.197 0.000 1.068 626 V HN 0.551 nan 8.190 nan 0.000 0.441 627 D N 0.419 120.962 120.400 0.239 0.000 2.084 627 D HA 0.097 4.737 4.640 -0.000 0.000 0.196 627 D C 0.267 176.612 176.300 0.075 0.000 0.985 627 D CA 1.872 55.920 54.000 0.081 0.000 0.826 627 D CB 0.239 41.028 40.800 -0.019 0.000 0.978 627 D HN 0.796 nan 8.370 nan 0.000 0.456 628 D N -1.075 119.374 120.400 0.083 0.000 2.622 628 D HA 0.225 4.865 4.640 -0.000 0.000 0.255 628 D C -1.201 175.139 176.300 0.068 0.000 1.246 628 D CA -0.579 53.458 54.000 0.063 0.000 0.795 628 D CB 2.302 43.126 40.800 0.040 0.000 1.369 628 D HN -0.208 nan 8.370 nan 0.000 0.425 629 L N 1.074 122.327 121.223 0.051 0.000 2.325 629 L HA 0.438 4.778 4.340 -0.000 0.000 0.279 629 L C 0.582 177.474 176.870 0.036 0.000 1.054 629 L CA -0.173 54.695 54.840 0.046 0.000 0.804 629 L CB 1.023 43.104 42.059 0.036 0.000 1.200 629 L HN 0.362 nan 8.230 nan 0.000 0.436 630 L N 2.702 123.946 121.223 0.034 0.000 3.154 630 L HA 0.430 4.770 4.340 -0.000 0.000 0.266 630 L C 0.843 177.724 176.870 0.018 0.000 1.300 630 L CA -0.282 54.572 54.840 0.024 0.000 1.028 630 L CB -0.189 41.884 42.059 0.023 0.000 1.412 630 L HN 0.907 nan 8.230 nan 0.000 0.564 631 G N 0.502 109.313 108.800 0.018 0.000 2.749 631 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.242 631 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.242 631 G C -0.330 174.577 174.900 0.011 0.000 1.364 631 G CA -0.400 44.708 45.100 0.013 0.000 0.888 631 G HN 0.354 nan 8.290 nan 0.000 0.566 632 Q N -0.430 119.374 119.800 0.007 0.000 2.237 632 Q HA 0.591 4.931 4.340 -0.000 0.000 0.219 632 Q C -0.552 175.449 176.000 0.002 0.000 0.999 632 Q CA -0.178 55.627 55.803 0.004 0.000 0.959 632 Q CB 1.111 29.850 28.738 0.002 0.000 1.173 632 Q HN 0.672 nan 8.270 nan 0.000 0.527 633 D N -0.517 119.883 120.400 -0.001 0.000 2.785 633 D HA 0.087 4.727 4.640 -0.000 0.000 0.239 633 D C -1.915 174.381 176.300 -0.006 0.000 1.142 633 D CA -0.434 53.564 54.000 -0.004 0.000 0.734 633 D CB 1.293 42.089 40.800 -0.006 0.000 1.820 633 D HN 0.298 nan 8.370 nan 0.000 0.461 634 D N 2.370 122.766 120.400 -0.007 0.000 2.280 634 D HA 0.430 5.070 4.640 -0.000 0.000 0.243 634 D C 0.245 176.538 176.300 -0.012 0.000 1.129 634 D CA -0.083 53.912 54.000 -0.008 0.000 0.848 634 D CB 1.194 41.991 40.800 -0.006 0.000 1.107 634 D HN 0.392 nan 8.370 nan 0.000 0.471 635 I N -1.658 118.903 120.570 -0.015 0.000 2.846 635 I HA 0.605 4.775 4.170 -0.000 0.000 0.307 635 I C -0.750 175.355 176.117 -0.019 0.000 1.053 635 I CA -1.128 60.160 61.300 -0.020 0.000 1.050 635 I CB 2.048 40.032 38.000 -0.027 0.000 1.239 635 I HN -0.112 nan 8.210 nan 0.000 0.439 636 V N 4.740 124.642 119.914 -0.020 0.000 2.398 636 V HA 0.434 4.554 4.120 -0.000 0.000 0.286 636 V C 0.216 176.298 176.094 -0.019 0.000 1.026 636 V CA -0.460 61.831 62.300 -0.015 0.000 0.868 636 V CB 1.382 33.198 31.823 -0.012 0.000 0.982 636 V HN 0.506 nan 8.190 nan 0.000 0.443 637 I N 4.784 125.345 120.570 -0.014 0.000 2.474 637 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 637 I C 0.385 176.507 176.117 0.008 0.000 1.048 637 I CA -0.200 61.090 61.300 -0.016 0.000 1.383 637 I CB 0.631 38.622 38.000 -0.015 0.000 1.412 637 I HN 0.497 nan 8.210 nan 0.000 0.531 638 K N 4.278 124.686 120.400 0.013 0.000 2.164 638 K HA 0.460 4.780 4.320 -0.000 0.000 0.258 638 K C -0.637 176.023 176.600 0.100 0.000 0.951 638 K CA -0.688 55.626 56.287 0.046 0.000 0.844 638 K CB 1.883 34.405 32.500 0.038 0.000 1.099 638 K HN 0.514 nan 8.250 nan 0.000 0.435 639 S N 2.620 118.391 115.700 0.117 0.000 2.548 639 S HA 0.205 4.675 4.470 -0.000 0.000 0.277 639 S C 0.485 175.187 174.600 0.170 0.000 1.315 639 S CA -0.494 57.818 58.200 0.188 0.000 1.050 639 S CB 0.687 64.021 63.200 0.223 0.000 0.918 639 S HN 0.426 nan 8.310 nan 0.000 0.497 640 L N 1.432 122.784 121.223 0.215 0.000 2.598 640 L HA 0.373 4.712 4.340 -0.000 0.000 0.205 640 L C 1.385 178.331 176.870 0.127 0.000 1.054 640 L CA 1.542 56.476 54.840 0.156 0.000 0.934 640 L CB -1.397 40.771 42.059 0.182 0.000 1.704 640 L HN 0.945 nan 8.230 nan 0.000 0.491 641 G N 1.064 109.963 108.800 0.164 0.000 2.826 641 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.233 641 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.233 641 G C 0.669 175.616 174.900 0.078 0.000 1.296 641 G CA 0.132 45.308 45.100 0.127 0.000 1.001 641 G HN 0.090 nan 8.290 nan 0.000 0.576 642 K N 0.802 121.230 120.400 0.046 0.000 2.589 642 K HA 0.158 4.477 4.320 -0.000 0.000 0.195 642 K C 2.232 178.814 176.600 -0.030 0.000 1.040 642 K CA 0.860 57.160 56.287 0.020 0.000 0.950 642 K CB -0.219 32.294 32.500 0.021 0.000 0.781 642 K HN 0.327 nan 8.250 nan 0.000 0.486 643 V N 0.092 119.950 119.914 -0.093 0.000 2.251 643 V HA -0.184 3.936 4.120 -0.000 0.000 0.233 643 V C 1.427 177.356 176.094 -0.275 0.000 1.041 643 V CA 1.508 63.626 62.300 -0.304 0.000 1.000 643 V CB -0.440 31.022 31.823 -0.601 0.000 0.643 643 V HN 0.175 nan 8.190 nan 0.000 0.460 644 F N 0.611 120.616 119.950 0.092 0.000 2.754 644 F HA 0.137 4.664 4.527 -0.000 0.000 0.303 644 F C 2.380 178.230 175.800 0.083 0.000 1.196 644 F CA 0.649 58.724 58.000 0.125 0.000 1.416 644 F CB -0.863 38.231 39.000 0.156 0.000 1.092 644 F HN 0.089 nan 8.300 nan 0.000 0.541 645 S N 0.894 116.688 115.700 0.157 0.000 2.348 645 S HA -0.202 4.268 4.470 -0.000 0.000 0.221 645 S C 1.938 176.582 174.600 0.075 0.000 1.033 645 S CA 1.736 59.996 58.200 0.100 0.000 1.010 645 S CB -0.109 63.126 63.200 0.059 0.000 0.891 645 S HN 0.540 nan 8.310 nan 0.000 0.442 646 E N 0.263 120.499 120.200 0.061 0.000 2.358 646 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 646 E C -0.062 176.561 176.600 0.039 0.000 1.010 646 E CA 0.136 56.560 56.400 0.040 0.000 0.856 646 E CB 0.159 29.876 29.700 0.028 0.000 0.795 646 E HN 0.310 nan 8.360 nan 0.000 0.504 647 V N 2.574 122.536 119.914 0.081 0.000 2.405 647 V HA 0.007 4.127 4.120 -0.000 0.000 0.264 647 V C 0.724 176.827 176.094 0.015 0.000 1.048 647 V CA 0.133 62.465 62.300 0.053 0.000 0.966 647 V CB 0.989 32.917 31.823 0.174 0.000 1.015 647 V HN 0.103 nan 8.190 nan 0.000 0.477 648 K N 2.711 123.074 120.400 -0.061 0.000 2.167 648 K HA -0.056 4.263 4.320 -0.000 0.000 0.203 648 K C 1.691 178.217 176.600 -0.123 0.000 1.052 648 K CA 0.818 57.062 56.287 -0.072 0.000 0.956 648 K CB 0.047 32.497 32.500 -0.083 0.000 0.735 648 K HN 0.630 nan 8.250 nan 0.000 0.451 649 E N 0.205 120.247 120.200 -0.264 0.000 2.110 649 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 649 E C -0.147 176.302 176.600 -0.252 0.000 0.988 649 E CA 0.945 57.116 56.400 -0.381 0.000 0.804 649 E CB -0.073 29.216 29.700 -0.685 0.000 0.745 649 E HN 0.103 nan 8.360 nan 0.000 0.458 650 F N -0.430 119.538 119.950 0.030 0.000 2.470 650 F HA 0.316 4.843 4.527 -0.000 0.000 0.329 650 F C 1.126 176.896 175.800 -0.050 0.000 1.072 650 F CA -1.478 56.509 58.000 -0.021 0.000 0.989 650 F CB 1.633 40.620 39.000 -0.022 0.000 1.193 650 F HN -0.182 nan 8.300 nan 0.000 0.481 651 S N -0.757 114.997 115.700 0.089 0.000 2.629 651 S HA 0.662 5.132 4.470 -0.000 0.000 0.236 651 S C 0.432 174.962 174.600 -0.116 0.000 1.010 651 S CA 0.077 58.280 58.200 0.006 0.000 0.981 651 S CB -0.199 62.999 63.200 -0.003 0.000 0.919 651 S HN 1.350 nan 8.310 nan 0.000 0.514 652 G N 0.383 108.945 108.800 -0.396 0.000 2.302 652 G HA2 0.485 4.445 3.960 -0.000 0.000 0.276 652 G HA3 0.485 4.445 3.960 -0.000 0.000 0.276 652 G C -1.091 173.262 174.900 -0.912 0.000 1.316 652 G CA -0.294 44.339 45.100 -0.779 0.000 0.988 652 G HN 1.177 nan 8.290 nan 0.000 0.479 653 A N -1.315 121.136 122.820 -0.616 0.000 2.532 653 A HA 1.154 5.473 4.320 -0.000 0.000 0.290 653 A C -0.067 177.409 177.584 -0.180 0.000 1.143 653 A CA 0.471 52.272 52.037 -0.393 0.000 0.728 653 A CB 1.333 20.155 19.000 -0.297 0.000 1.317 653 A HN 2.636 nan 8.150 nan 0.000 0.414 654 A N -0.177 122.561 122.820 -0.136 0.000 2.515 654 A HA 0.749 5.069 4.320 -0.000 0.000 0.296 654 A C -1.272 176.271 177.584 -0.067 0.000 1.094 654 A CA -0.409 51.580 52.037 -0.081 0.000 0.718 654 A CB 1.062 20.019 19.000 -0.072 0.000 1.307 654 A HN 1.589 nan 8.150 nan 0.000 0.408 655 I N 1.125 121.668 120.570 -0.045 0.000 2.359 655 I HA 0.509 4.679 4.170 -0.000 0.000 0.294 655 I C -0.599 175.496 176.117 -0.036 0.000 0.987 655 I CA -0.656 60.621 61.300 -0.038 0.000 1.225 655 I CB 0.778 38.763 38.000 -0.025 0.000 1.366 655 I HN 0.572 nan 8.210 nan 0.000 0.466 656 L N 6.667 127.866 121.223 -0.039 0.000 2.399 656 L HA 0.415 4.755 4.340 -0.000 0.000 0.265 656 L C 1.673 178.528 176.870 -0.025 0.000 1.089 656 L CA -0.276 54.544 54.840 -0.033 0.000 0.802 656 L CB 1.094 43.130 42.059 -0.038 0.000 1.180 656 L HN 0.802 nan 8.230 nan 0.000 0.454 657 G N 0.479 109.267 108.800 -0.020 0.000 2.503 657 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.221 657 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.221 657 G C 0.938 175.829 174.900 -0.015 0.000 1.131 657 G CA 1.026 46.117 45.100 -0.015 0.000 0.756 657 G HN 0.909 nan 8.290 nan 0.000 0.572 658 D N -0.184 120.206 120.400 -0.017 0.000 2.363 658 D HA 0.152 4.792 4.640 -0.000 0.000 0.226 658 D C 1.693 177.982 176.300 -0.018 0.000 1.020 658 D CA 0.952 54.942 54.000 -0.017 0.000 0.892 658 D CB -0.434 40.356 40.800 -0.017 0.000 0.900 658 D HN 0.641 nan 8.370 nan 0.000 0.531 659 G N 0.682 109.470 108.800 -0.021 0.000 2.159 659 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.227 659 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.227 659 G C 0.234 175.119 174.900 -0.026 0.000 0.986 659 G CA 0.239 45.327 45.100 -0.021 0.000 0.651 659 G HN 0.701 nan 8.290 nan 0.000 0.523 660 S N -0.259 115.421 115.700 -0.033 0.000 2.541 660 S HA 0.730 5.200 4.470 -0.000 0.000 0.283 660 S C 0.407 174.973 174.600 -0.057 0.000 1.196 660 S CA -0.665 57.509 58.200 -0.044 0.000 1.062 660 S CB 2.520 65.691 63.200 -0.049 0.000 1.009 660 S HN 1.095 nan 8.310 nan 0.000 0.502 661 I N 2.100 122.630 120.570 -0.067 0.000 2.496 661 I HA 0.513 4.683 4.170 -0.000 0.000 0.285 661 I C -0.204 175.831 176.117 -0.136 0.000 1.080 661 I CA -0.391 60.859 61.300 -0.082 0.000 1.404 661 I CB 0.589 38.550 38.000 -0.065 0.000 1.403 661 I HN 0.895 nan 8.210 nan 0.000 0.539 662 A N 8.548 131.280 122.820 -0.147 0.000 2.340 662 A HA 0.529 4.849 4.320 -0.000 0.000 0.297 662 A C -0.758 176.687 177.584 -0.232 0.000 1.195 662 A CA -0.656 51.265 52.037 -0.194 0.000 0.769 662 A CB 0.759 19.682 19.000 -0.129 0.000 1.163 662 A HN 0.760 nan 8.150 nan 0.000 0.472 663 L N 3.385 124.408 121.223 -0.334 0.000 2.410 663 L HA 0.214 4.554 4.340 -0.000 0.000 0.273 663 L C -0.213 176.529 176.870 -0.214 0.000 1.144 663 L CA 0.154 54.734 54.840 -0.434 0.000 0.863 663 L CB 0.479 42.104 42.059 -0.723 0.000 1.140 663 L HN 0.550 nan 8.230 nan 0.000 0.463 664 I N 4.796 125.228 120.570 -0.229 0.000 2.352 664 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 664 I C 0.373 176.533 176.117 0.072 0.000 1.036 664 I CA -0.245 61.016 61.300 -0.066 0.000 1.336 664 I CB 0.770 38.711 38.000 -0.099 0.000 1.407 664 I HN 0.437 nan 8.210 nan 0.000 0.497 665 I N 6.228 126.888 120.570 0.150 0.000 2.529 665 I HA 0.013 4.183 4.170 -0.000 0.000 0.284 665 I C 0.772 176.951 176.117 0.103 0.000 1.082 665 I CA 0.184 61.605 61.300 0.202 0.000 1.406 665 I CB 0.326 38.412 38.000 0.143 0.000 1.405 665 I HN 0.669 nan 8.210 nan 0.000 0.548 666 N N 5.526 124.278 118.700 0.087 0.000 2.462 666 N HA 0.140 4.880 4.740 -0.000 0.000 0.242 666 N C 1.053 176.572 175.510 0.014 0.000 1.010 666 N CA -0.466 52.603 53.050 0.031 0.000 0.939 666 N CB 1.232 39.727 38.487 0.013 0.000 1.127 666 N HN 0.568 nan 8.380 nan 0.000 0.509 667 V N 1.959 121.888 119.914 0.026 0.000 2.287 667 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 667 V C 2.063 178.202 176.094 0.075 0.000 1.053 667 V CA 2.124 64.461 62.300 0.060 0.000 1.027 667 V CB -1.184 30.661 31.823 0.038 0.000 0.646 667 V HN 0.704 nan 8.190 nan 0.000 0.447 668 S N 1.143 116.857 115.700 0.023 0.000 2.547 668 S HA 0.124 4.594 4.470 -0.000 0.000 0.235 668 S C 1.624 176.187 174.600 -0.062 0.000 0.980 668 S CA 0.774 58.968 58.200 -0.010 0.000 0.941 668 S CB -0.516 62.673 63.200 -0.019 0.000 0.763 668 S HN 0.919 nan 8.310 nan 0.000 0.532 669 G N 0.813 109.572 108.800 -0.069 0.000 3.518 669 G HA2 0.571 4.531 3.960 -0.000 0.000 0.273 669 G HA3 0.571 4.531 3.960 -0.000 0.000 0.273 669 G C 0.069 174.866 174.900 -0.170 0.000 1.199 669 G CA -0.393 44.642 45.100 -0.107 0.000 0.899 669 G HN 0.490 nan 8.290 nan 0.000 0.533 670 I N 0.000 120.427 120.570 -0.239 0.000 2.984 670 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 670 I CA 0.000 61.058 61.300 -0.403 0.000 1.566 670 I CB 0.000 37.750 38.000 -0.417 0.000 1.214 670 I HN 0.000 nan 8.210 nan 0.000 0.494