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 3nlk_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE ATKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.124 176.300 -0.293 0.000 0.893 299 R CA 0.000 55.977 56.100 -0.205 0.000 0.921 299 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 300 F N 4.638 124.642 119.950 0.090 0.000 2.436 300 F HA 0.538 5.067 4.527 0.004 0.000 0.340 300 F C 0.061 175.918 175.800 0.095 0.000 1.113 300 F CA -0.679 57.386 58.000 0.109 0.000 1.022 300 F CB 1.545 40.579 39.000 0.057 0.000 1.128 300 F HN 0.130 nan 8.300 nan 0.000 0.466 301 L N 3.484 124.861 121.223 0.257 0.000 2.346 301 L HA 0.535 4.877 4.340 0.004 0.000 0.274 301 L C -0.599 176.361 176.870 0.150 0.000 1.007 301 L CA -0.947 53.960 54.840 0.112 0.000 0.818 301 L CB 2.178 44.185 42.059 -0.087 0.000 1.284 301 L HN 0.560 nan 8.230 nan 0.000 0.424 302 K N 2.083 122.542 120.400 0.099 0.000 2.164 302 K HA 0.682 5.005 4.320 0.004 0.000 0.258 302 K C -1.000 175.633 176.600 0.055 0.000 0.951 302 K CA -0.713 55.617 56.287 0.073 0.000 0.844 302 K CB 2.453 34.971 32.500 0.031 0.000 1.099 302 K HN 0.396 nan 8.250 nan 0.000 0.435 303 V N -0.868 119.054 119.914 0.014 0.000 2.656 303 V HA 0.583 4.706 4.120 0.004 0.000 0.307 303 V C -0.849 175.197 176.094 -0.080 0.000 1.051 303 V CA -0.933 61.366 62.300 -0.002 0.000 0.893 303 V CB 1.623 33.451 31.823 0.007 0.000 0.999 303 V HN 0.772 nan 8.190 nan 0.000 0.426 304 K N 3.229 123.590 120.400 -0.066 0.000 2.316 304 K HA 0.445 4.768 4.320 0.004 0.000 0.251 304 K C -0.909 175.608 176.600 -0.137 0.000 0.934 304 K CA -0.689 55.469 56.287 -0.215 0.000 0.802 304 K CB 1.932 34.153 32.500 -0.465 0.000 1.171 304 K HN 0.892 nan 8.250 nan 0.000 0.426 305 N N 3.737 122.356 118.700 -0.135 0.000 2.419 305 N HA 0.077 4.820 4.740 0.004 0.000 0.264 305 N C -0.218 175.254 175.510 -0.063 0.000 1.031 305 N CA -0.202 52.859 53.050 0.017 0.000 0.951 305 N CB 0.472 38.986 38.487 0.045 0.000 1.101 305 N HN 0.670 nan 8.380 nan 0.000 0.488 306 W N 2.076 123.451 121.300 0.124 0.000 2.905 306 W HA 0.128 4.790 4.660 0.003 0.000 0.251 306 W C 2.070 178.639 176.519 0.084 0.000 1.305 306 W CA -0.133 57.279 57.345 0.111 0.000 1.465 306 W CB 0.331 29.879 29.460 0.147 0.000 1.122 306 W HN 0.678 nan 8.180 nan 0.000 0.659 307 E N -0.165 120.172 120.200 0.228 0.000 2.086 307 E HA -0.139 4.214 4.350 0.004 0.000 0.190 307 E C 2.067 178.683 176.600 0.026 0.000 0.975 307 E CA 1.895 58.326 56.400 0.051 0.000 0.813 307 E CB 0.047 29.708 29.700 -0.066 0.000 0.768 307 E HN 0.146 nan 8.360 nan 0.000 0.457 308 T N -3.019 111.546 114.554 0.019 0.000 3.023 308 T HA 0.131 4.483 4.350 0.004 0.000 0.253 308 T C 0.187 174.856 174.700 -0.051 0.000 1.038 308 T CA 0.379 62.471 62.100 -0.013 0.000 0.962 308 T CB 0.258 69.122 68.868 -0.007 0.000 1.018 308 T HN 0.045 nan 8.240 nan 0.000 0.521 309 D N 0.239 120.582 120.400 -0.095 0.000 3.077 309 D HA -0.122 4.521 4.640 0.004 0.000 0.217 309 D C -0.163 176.040 176.300 -0.161 0.000 1.162 309 D CA 0.559 54.456 54.000 -0.171 0.000 0.943 309 D CB -2.095 38.625 40.800 -0.133 0.000 1.122 309 D HN 0.469 nan 8.370 nan 0.000 0.413 310 V N 0.891 120.731 119.914 -0.123 0.000 2.529 310 V HA 0.158 4.281 4.120 0.004 0.000 0.292 310 V C 0.960 176.963 176.094 -0.151 0.000 1.028 310 V CA -0.126 62.106 62.300 -0.114 0.000 1.074 310 V CB 1.490 33.262 31.823 -0.085 0.000 0.958 310 V HN -0.040 nan 8.190 nan 0.000 0.481 311 V N 7.196 127.025 119.914 -0.143 0.000 2.435 311 V HA 0.534 4.657 4.120 0.004 0.000 0.290 311 V C -0.042 175.972 176.094 -0.133 0.000 1.030 311 V CA -0.476 61.736 62.300 -0.146 0.000 0.881 311 V CB 1.606 33.350 31.823 -0.131 0.000 0.983 311 V HN 0.637 nan 8.190 nan 0.000 0.445 312 L N 3.255 124.376 121.223 -0.170 0.000 2.341 312 L HA 0.715 5.058 4.340 0.004 0.000 0.267 312 L C -0.190 176.676 176.870 -0.007 0.000 1.009 312 L CA -0.505 54.225 54.840 -0.184 0.000 0.819 312 L CB 2.539 44.243 42.059 -0.593 0.000 1.323 312 L HN 0.514 nan 8.230 nan 0.000 0.425 313 T N -0.103 114.565 114.554 0.190 0.000 2.791 313 T HA 0.212 4.564 4.350 0.004 0.000 0.288 313 T C -0.920 174.045 174.700 0.441 0.000 0.999 313 T CA -0.464 61.804 62.100 0.280 0.000 0.952 313 T CB 1.231 70.209 68.868 0.183 0.000 0.938 313 T HN 0.433 nan 8.240 nan 0.000 0.444 314 D N 2.421 123.083 120.400 0.437 0.000 2.274 314 D HA 0.233 4.876 4.640 0.004 0.000 0.239 314 D C 0.907 177.371 176.300 0.273 0.000 1.104 314 D CA -0.280 53.910 54.000 0.317 0.000 0.840 314 D CB 1.608 42.621 40.800 0.356 0.000 1.100 314 D HN 0.617 nan 8.370 nan 0.000 0.477 315 T N 1.021 115.623 114.554 0.081 0.000 2.955 315 T HA -0.039 4.313 4.350 0.004 0.000 0.251 315 T C 1.877 176.379 174.700 -0.330 0.000 1.002 315 T CA -0.243 61.769 62.100 -0.147 0.000 0.970 315 T CB 0.035 68.840 68.868 -0.104 0.000 1.091 315 T HN 0.240 nan 8.240 nan 0.000 0.495 316 L N 3.318 124.423 121.223 -0.196 0.000 2.127 316 L HA -0.138 4.205 4.340 0.004 0.000 0.211 316 L C 2.619 179.268 176.870 -0.368 0.000 1.089 316 L CA 2.042 56.763 54.840 -0.197 0.000 0.757 316 L CB -0.945 41.081 42.059 -0.055 0.000 0.899 316 L HN 0.609 nan 8.230 nan 0.000 0.434 317 H N -1.306 117.379 119.070 -0.643 0.000 2.489 317 H HA -0.162 4.397 4.556 0.004 0.000 0.295 317 H C 2.013 177.026 175.328 -0.525 0.000 1.082 317 H CA 1.535 56.892 56.048 -1.152 0.000 1.295 317 H CB -0.746 28.309 29.762 -1.179 0.000 1.380 317 H HN 0.441 nan 8.280 nan 0.000 0.548 318 L N 0.573 121.199 121.223 -0.994 0.000 2.127 318 L HA -0.152 4.190 4.340 0.004 0.000 0.211 318 L C 2.444 179.122 176.870 -0.321 0.000 1.089 318 L CA 1.150 55.619 54.840 -0.618 0.000 0.757 318 L CB -0.280 41.430 42.059 -0.582 0.000 0.899 318 L HN 0.124 nan 8.230 nan 0.000 0.434 319 K N -0.102 120.137 120.400 -0.267 0.000 2.217 319 K HA 0.007 4.329 4.320 0.004 0.000 0.202 319 K C 1.164 177.714 176.600 -0.083 0.000 1.051 319 K CA 0.277 56.479 56.287 -0.141 0.000 0.952 319 K CB -0.395 32.047 32.500 -0.098 0.000 0.736 319 K HN 0.211 nan 8.250 nan 0.000 0.453 320 S N 1.527 117.173 115.700 -0.090 0.000 2.563 320 S HA -0.033 4.440 4.470 0.004 0.000 0.294 320 S C 1.226 175.826 174.600 0.000 0.000 1.279 320 S CA 0.445 58.647 58.200 0.004 0.000 1.069 320 S CB 0.554 63.777 63.200 0.038 0.000 0.828 320 S HN 0.456 nan 8.310 nan 0.000 0.497 321 T N 4.251 118.819 114.554 0.022 0.000 3.004 321 T HA 0.272 4.625 4.350 0.004 0.000 0.243 321 T C 0.907 175.620 174.700 0.022 0.000 1.020 321 T CA -0.054 62.055 62.100 0.014 0.000 1.145 321 T CB -0.356 68.521 68.868 0.015 0.000 0.876 321 T HN 0.507 nan 8.240 nan 0.000 0.449 322 L N 1.310 122.553 121.223 0.032 0.000 2.468 322 L HA 0.439 4.781 4.340 0.004 0.000 0.254 322 L C 0.479 177.373 176.870 0.039 0.000 1.171 322 L CA -0.853 54.005 54.840 0.031 0.000 0.809 322 L CB 0.526 42.600 42.059 0.025 0.000 1.155 322 L HN 0.200 nan 8.230 nan 0.000 0.473 323 E N -0.605 119.615 120.200 0.034 0.000 2.349 323 E HA 0.105 4.457 4.350 0.004 0.000 0.265 323 E C 0.312 176.939 176.600 0.044 0.000 1.064 323 E CA 0.117 56.540 56.400 0.038 0.000 0.886 323 E CB 1.312 31.031 29.700 0.032 0.000 1.036 323 E HN 0.722 nan 8.360 nan 0.000 0.413 324 T N -1.381 113.202 114.554 0.049 0.000 3.040 324 T HA 0.239 4.591 4.350 0.004 0.000 0.252 324 T C 1.342 176.071 174.700 0.047 0.000 1.064 324 T CA 0.451 62.582 62.100 0.053 0.000 1.110 324 T CB 0.338 69.244 68.868 0.063 0.000 0.921 324 T HN 0.742 nan 8.240 nan 0.000 0.480 325 G N 0.397 109.223 108.800 0.044 0.000 2.307 325 G HA2 -0.208 3.755 3.960 0.004 0.000 0.210 325 G HA3 -0.208 3.755 3.960 0.004 0.000 0.210 325 G C 0.330 175.255 174.900 0.043 0.000 1.005 325 G CA -0.251 44.875 45.100 0.044 0.000 0.634 325 G HN 0.740 nan 8.290 nan 0.000 0.496 326 C N 1.739 121.065 119.300 0.042 0.000 2.480 326 C HA 0.879 5.341 4.460 0.004 0.000 0.358 326 C C 1.071 176.082 174.990 0.036 0.000 1.309 326 C CA 0.630 59.671 59.018 0.038 0.000 2.465 326 C CB 0.898 28.658 27.740 0.034 0.000 2.379 326 C HN 1.049 nan 8.230 nan 0.000 0.642 327 T N -1.870 112.705 114.554 0.035 0.000 2.804 327 T HA 0.387 4.739 4.350 0.004 0.000 0.290 327 T C 0.231 174.928 174.700 -0.005 0.000 1.099 327 T CA -0.506 61.614 62.100 0.034 0.000 1.011 327 T CB 0.998 69.911 68.868 0.075 0.000 1.291 327 T HN 0.513 nan 8.240 nan 0.000 0.523 328 E N -0.354 119.812 120.200 -0.057 0.000 2.333 328 E HA -0.024 4.329 4.350 0.004 0.000 0.198 328 E C 0.981 177.387 176.600 -0.324 0.000 1.007 328 E CA 1.418 57.695 56.400 -0.206 0.000 0.845 328 E CB -0.352 29.174 29.700 -0.291 0.000 0.766 328 E HN 0.778 nan 8.360 nan 0.000 0.507 329 H N -1.585 117.488 119.070 0.006 0.000 3.046 329 H HA 0.446 5.004 4.556 0.004 0.000 0.262 329 H C -0.175 175.155 175.328 0.004 0.000 1.044 329 H CA -0.172 55.879 56.048 0.004 0.000 1.209 329 H CB 1.318 31.083 29.762 0.005 0.000 1.507 329 H HN -0.006 nan 8.280 nan 0.000 0.507 330 I N 0.360 120.988 120.570 0.096 0.000 2.692 330 I HA 0.279 4.452 4.170 0.004 0.000 0.293 330 I C -1.405 174.734 176.117 0.038 0.000 1.200 330 I CA -1.040 60.297 61.300 0.062 0.000 1.036 330 I CB 1.776 39.813 38.000 0.063 0.000 1.258 330 I HN 0.118 nan 8.210 nan 0.000 0.421 331 C N 7.740 127.056 119.300 0.027 0.000 2.281 331 C HA 0.554 5.016 4.460 0.004 0.000 0.325 331 C C 0.620 175.629 174.990 0.032 0.000 1.282 331 C CA -0.534 58.498 59.018 0.023 0.000 1.640 331 C CB 0.556 28.300 27.740 0.007 0.000 2.288 331 C HN 0.834 nan 8.230 nan 0.000 0.507 332 M N 4.908 124.533 119.600 0.041 0.000 2.655 332 M HA 0.202 4.684 4.480 0.004 0.000 0.311 332 M C 1.738 178.078 176.300 0.067 0.000 1.229 332 M CA 0.033 55.364 55.300 0.051 0.000 0.972 332 M CB 0.123 32.754 32.600 0.051 0.000 1.366 332 M HN 0.998 nan 8.290 nan 0.000 0.500 333 G N 1.142 109.980 108.800 0.064 0.000 2.479 333 G HA2 -0.186 3.776 3.960 0.004 0.000 0.220 333 G HA3 -0.186 3.776 3.960 0.004 0.000 0.220 333 G C 1.339 176.318 174.900 0.131 0.000 1.115 333 G CA 1.336 46.490 45.100 0.089 0.000 0.757 333 G HN 0.581 nan 8.290 nan 0.000 0.560 334 S N -0.434 115.334 115.700 0.113 0.000 2.593 334 S HA 0.400 4.873 4.470 0.004 0.000 0.236 334 S C 0.426 175.107 174.600 0.136 0.000 0.991 334 S CA -0.673 57.612 58.200 0.141 0.000 0.963 334 S CB 0.194 63.455 63.200 0.101 0.000 0.865 334 S HN -0.025 nan 8.310 nan 0.000 0.488 335 I N 2.789 123.431 120.570 0.120 0.000 2.416 335 I HA 0.238 4.410 4.170 0.004 0.000 0.288 335 I C 1.652 177.856 176.117 0.145 0.000 1.051 335 I CA -0.186 61.177 61.300 0.106 0.000 1.375 335 I CB 0.326 38.371 38.000 0.076 0.000 1.407 335 I HN 0.302 nan 8.210 nan 0.000 0.516 336 M N 5.768 125.457 119.600 0.148 0.000 2.132 336 M HA -0.051 4.432 4.480 0.004 0.000 0.263 336 M C 0.349 176.704 176.300 0.092 0.000 1.065 336 M CA 1.735 57.150 55.300 0.191 0.000 1.122 336 M CB -0.083 32.613 32.600 0.160 0.000 1.365 336 M HN 0.375 nan 8.290 nan 0.000 0.411 337 L N 1.522 122.774 121.223 0.048 0.000 2.470 337 L HA 0.354 4.696 4.340 0.004 0.000 0.253 337 L C -2.101 174.799 176.870 0.050 0.000 1.163 337 L CA -1.408 53.452 54.840 0.033 0.000 0.932 337 L CB 0.512 42.555 42.059 -0.027 0.000 1.213 337 L HN 0.052 nan 8.230 nan 0.000 0.485 349 A N 4.830 127.649 122.820 -0.001 0.000 2.302 349 A HA 0.926 5.249 4.320 0.004 0.000 0.285 349 A C 0.506 178.101 177.584 0.018 0.000 1.105 349 A CA 0.288 52.329 52.037 0.007 0.000 0.816 349 A CB 1.030 20.032 19.000 0.004 0.000 1.067 349 A HN 1.683 nan 8.150 nan 0.000 0.489 350 T N -0.815 113.754 114.554 0.025 0.000 2.945 350 T HA 0.413 4.765 4.350 0.004 0.000 0.286 350 T C 0.815 175.542 174.700 0.045 0.000 1.025 350 T CA -0.762 61.357 62.100 0.030 0.000 1.039 350 T CB 1.305 70.188 68.868 0.025 0.000 1.068 350 T HN 0.617 nan 8.240 nan 0.000 0.497 351 K N 0.507 120.934 120.400 0.045 0.000 2.077 351 K HA -0.273 4.049 4.320 0.004 0.000 0.213 351 K C 1.791 178.430 176.600 0.064 0.000 1.051 351 K CA 2.303 58.623 56.287 0.055 0.000 0.929 351 K CB -0.447 32.073 32.500 0.033 0.000 0.715 351 K HN 0.827 nan 8.250 nan 0.000 0.451 352 D N 1.077 121.506 120.400 0.047 0.000 2.137 352 D HA -0.227 4.416 4.640 0.004 0.000 0.189 352 D C 2.044 178.381 176.300 0.062 0.000 0.998 352 D CA 2.200 56.229 54.000 0.048 0.000 0.839 352 D CB -0.074 40.745 40.800 0.033 0.000 0.962 352 D HN 0.389 nan 8.370 nan 0.000 0.446 353 Q N -0.699 119.133 119.800 0.053 0.000 2.297 353 Q HA -0.073 4.269 4.340 0.004 0.000 0.204 353 Q C 2.299 178.338 176.000 0.064 0.000 0.962 353 Q CA 0.507 56.340 55.803 0.050 0.000 0.879 353 Q CB -0.265 28.494 28.738 0.035 0.000 0.947 353 Q HN 0.340 nan 8.270 nan 0.000 0.462 354 L N 0.431 121.706 121.223 0.087 0.000 2.023 354 L HA -0.049 4.293 4.340 0.004 0.000 0.205 354 L C 2.185 179.129 176.870 0.123 0.000 1.073 354 L CA 1.508 56.415 54.840 0.113 0.000 0.745 354 L CB -0.707 41.434 42.059 0.138 0.000 0.900 354 L HN 0.158 nan 8.230 nan 0.000 0.435 355 F N 1.483 121.430 119.950 -0.005 0.000 2.095 355 F HA -0.130 4.400 4.527 0.004 0.000 0.298 355 F C -0.575 175.211 175.800 -0.022 0.000 1.104 355 F CA 1.688 59.661 58.000 -0.045 0.000 1.232 355 F CB -1.661 37.306 39.000 -0.055 0.000 0.987 355 F HN 0.183 nan 8.300 nan 0.000 0.475 356 P HA -0.180 nan 4.420 nan 0.000 0.216 356 P C 2.145 179.373 177.300 -0.121 0.000 1.150 356 P CA 1.695 64.724 63.100 -0.119 0.000 0.837 356 P CB -0.237 31.462 31.700 -0.001 0.000 0.786 357 L N -0.834 120.359 121.223 -0.051 0.000 2.093 357 L HA -0.120 4.223 4.340 0.004 0.000 0.208 357 L C 2.698 179.578 176.870 0.016 0.000 1.085 357 L CA 1.522 56.363 54.840 0.002 0.000 0.755 357 L CB -1.194 40.886 42.059 0.035 0.000 0.904 357 L HN -0.059 nan 8.230 nan 0.000 0.435 358 A N 0.273 123.051 122.820 -0.071 0.000 1.873 358 A HA -0.252 4.070 4.320 0.004 0.000 0.215 358 A C 2.382 179.868 177.584 -0.164 0.000 1.186 358 A CA 1.967 53.945 52.037 -0.099 0.000 0.616 358 A CB -0.461 18.278 19.000 -0.436 0.000 0.823 358 A HN 0.307 nan 8.150 nan 0.000 0.442 359 K N -0.218 119.899 120.400 -0.472 0.000 2.009 359 K HA -0.244 4.078 4.320 0.004 0.000 0.210 359 K C 2.135 178.675 176.600 -0.100 0.000 1.049 359 K CA 1.868 57.918 56.287 -0.396 0.000 0.929 359 K CB -0.253 31.892 32.500 -0.592 0.000 0.714 359 K HN 0.594 nan 8.250 nan 0.000 0.440 360 E N -0.315 119.855 120.200 -0.051 0.000 2.070 360 E HA -0.249 4.103 4.350 0.004 0.000 0.197 360 E C 1.928 178.586 176.600 0.098 0.000 1.004 360 E CA 1.632 58.053 56.400 0.035 0.000 0.805 360 E CB -0.248 29.476 29.700 0.039 0.000 0.744 360 E HN 0.414 nan 8.360 nan 0.000 0.451 361 F N 1.198 121.154 119.950 0.010 0.000 2.102 361 F HA -0.149 4.380 4.527 0.004 0.000 0.298 361 F C 1.982 177.828 175.800 0.076 0.000 1.105 361 F CA 1.373 59.407 58.000 0.056 0.000 1.239 361 F CB -0.235 38.812 39.000 0.079 0.000 0.991 361 F HN -0.016 nan 8.300 nan 0.000 0.474 362 L N -0.090 121.055 121.223 -0.129 0.000 2.156 362 L HA -0.164 4.179 4.340 0.004 0.000 0.208 362 L C 2.095 178.965 176.870 -0.001 0.000 1.095 362 L CA 1.053 55.844 54.840 -0.082 0.000 0.770 362 L CB -0.887 41.254 42.059 0.135 0.000 0.914 362 L HN 0.061 nan 8.230 nan 0.000 0.439 363 D N -0.050 120.390 120.400 0.067 0.000 2.104 363 D HA -0.221 4.421 4.640 0.004 0.000 0.194 363 D C 2.219 178.548 176.300 0.048 0.000 0.994 363 D CA 1.129 55.230 54.000 0.170 0.000 0.830 363 D CB -0.126 40.862 40.800 0.313 0.000 0.959 363 D HN 0.331 nan 8.370 nan 0.000 0.452 364 Q N -0.892 118.864 119.800 -0.072 0.000 2.061 364 Q HA -0.205 4.137 4.340 0.004 0.000 0.204 364 Q C 2.167 177.948 176.000 -0.365 0.000 0.984 364 Q CA 1.229 56.947 55.803 -0.142 0.000 0.846 364 Q CB -0.193 28.493 28.738 -0.086 0.000 0.902 364 Q HN 0.386 nan 8.270 nan 0.000 0.421 365 Y N -0.274 119.543 120.300 -0.804 0.000 2.145 365 Y HA -0.291 4.262 4.550 0.004 0.000 0.286 365 Y C 1.675 177.090 175.900 -0.808 0.000 1.145 365 Y CA 1.788 59.143 58.100 -1.241 0.000 1.148 365 Y CB -0.536 37.109 38.460 -1.357 0.000 0.981 365 Y HN 0.142 nan 8.280 nan 0.000 0.507 366 Y N -0.251 119.646 120.300 -0.672 0.000 2.352 366 Y HA -0.185 4.367 4.550 0.004 0.000 0.292 366 Y C 2.757 178.415 175.900 -0.403 0.000 1.136 366 Y CA 1.536 59.239 58.100 -0.662 0.000 1.227 366 Y CB -0.441 37.472 38.460 -0.912 0.000 0.991 366 Y HN 0.107 nan 8.280 nan 0.000 0.545 367 S N -0.497 115.137 115.700 -0.109 0.000 2.356 367 S HA -0.236 4.236 4.470 0.004 0.000 0.223 367 S C 2.300 176.800 174.600 -0.165 0.000 1.032 367 S CA 1.494 59.654 58.200 -0.067 0.000 1.005 367 S CB -0.690 62.461 63.200 -0.082 0.000 0.867 367 S HN 0.653 nan 8.310 nan 0.000 0.449 368 S N 2.521 118.063 115.700 -0.263 0.000 2.400 368 S HA -0.120 4.352 4.470 0.004 0.000 0.232 368 S C 1.666 176.126 174.600 -0.232 0.000 1.025 368 S CA 1.348 59.438 58.200 -0.184 0.000 0.993 368 S CB -0.898 62.245 63.200 -0.094 0.000 0.808 368 S HN 0.731 nan 8.310 nan 0.000 0.478 369 I N -2.418 117.897 120.570 -0.425 0.000 3.861 369 I HA 0.407 4.579 4.170 0.004 0.000 0.329 369 I C 0.129 176.131 176.117 -0.191 0.000 1.321 369 I CA -0.533 60.558 61.300 -0.349 0.000 1.126 369 I CB -0.537 37.126 38.000 -0.562 0.000 1.018 369 I HN 0.020 nan 8.210 nan 0.000 0.407 370 K N 1.673 121.993 120.400 -0.133 0.000 3.096 370 K HA -0.142 4.180 4.320 0.004 0.000 0.266 370 K C -0.087 176.508 176.600 -0.008 0.000 1.043 370 K CA 0.356 56.614 56.287 -0.049 0.000 0.758 370 K CB -1.084 31.394 32.500 -0.036 0.000 1.260 370 K HN 0.462 nan 8.250 nan 0.000 0.481 371 R N 0.137 120.642 120.500 0.009 0.000 2.642 371 R HA 0.147 4.489 4.340 0.004 0.000 0.435 371 R C -0.344 176.025 176.300 0.115 0.000 1.046 371 R CA -0.397 55.750 56.100 0.079 0.000 1.103 371 R CB -0.026 30.354 30.300 0.133 0.000 1.425 371 R HN 0.174 nan 8.270 nan 0.000 0.586 372 F N 1.284 121.224 119.950 -0.016 0.000 2.543 372 F HA 0.272 4.802 4.527 0.004 0.000 0.375 372 F C 1.420 177.301 175.800 0.135 0.000 1.075 372 F CA 1.707 59.722 58.000 0.025 0.000 1.225 372 F CB 0.697 39.690 39.000 -0.012 0.000 1.099 372 F HN 0.555 nan 8.300 nan 0.000 0.561 373 G N 3.085 111.770 108.800 -0.192 0.000 2.176 373 G HA2 -0.295 3.667 3.960 0.004 0.000 0.253 373 G HA3 -0.295 3.667 3.960 0.004 0.000 0.253 373 G C 0.323 175.152 174.900 -0.118 0.000 0.979 373 G CA 0.258 45.222 45.100 -0.226 0.000 0.641 373 G HN 1.159 nan 8.290 nan 0.000 0.530 374 S N -0.289 115.381 115.700 -0.049 0.000 2.589 374 S HA 0.412 4.884 4.470 0.004 0.000 0.265 374 S C 1.437 175.978 174.600 -0.100 0.000 1.342 374 S CA 0.722 58.898 58.200 -0.041 0.000 1.005 374 S CB 1.606 64.812 63.200 0.011 0.000 0.909 374 S HN 0.543 nan 8.310 nan 0.000 0.555 375 K N 0.987 121.345 120.400 -0.070 0.000 2.044 375 K HA -0.204 4.118 4.320 0.004 0.000 0.210 375 K C 2.283 178.828 176.600 -0.093 0.000 1.049 375 K CA 1.580 57.819 56.287 -0.080 0.000 0.927 375 K CB -0.959 31.515 32.500 -0.045 0.000 0.713 375 K HN 0.784 nan 8.250 nan 0.000 0.443 376 A N 0.477 123.266 122.820 -0.051 0.000 1.902 376 A HA -0.241 4.082 4.320 0.004 0.000 0.217 376 A C 2.051 179.508 177.584 -0.211 0.000 1.181 376 A CA 1.849 53.872 52.037 -0.024 0.000 0.623 376 A CB -0.975 18.093 19.000 0.112 0.000 0.818 376 A HN 0.645 nan 8.150 nan 0.000 0.443 377 H N -1.302 117.388 119.070 -0.634 0.000 2.290 377 H HA -0.152 4.407 4.556 0.004 0.000 0.298 377 H C 2.059 177.018 175.328 -0.614 0.000 1.087 377 H CA 1.664 57.012 56.048 -1.166 0.000 1.291 377 H CB -0.064 29.127 29.762 -0.952 0.000 1.369 377 H HN 0.327 nan 8.280 nan 0.000 0.492 378 M N 0.771 120.108 119.600 -0.437 0.000 2.117 378 M HA -0.144 4.339 4.480 0.004 0.000 0.262 378 M C 1.656 177.825 176.300 -0.218 0.000 1.065 378 M CA 1.152 56.227 55.300 -0.376 0.000 1.114 378 M CB -0.777 31.653 32.600 -0.284 0.000 1.361 378 M HN 0.322 nan 8.290 nan 0.000 0.408 379 D N -0.326 119.981 120.400 -0.156 0.000 2.144 379 D HA -0.141 4.501 4.640 0.004 0.000 0.200 379 D C 2.119 178.387 176.300 -0.053 0.000 0.978 379 D CA 0.999 54.949 54.000 -0.083 0.000 0.833 379 D CB -0.220 40.551 40.800 -0.048 0.000 0.961 379 D HN 0.148 nan 8.370 nan 0.000 0.470 380 R N 0.687 121.150 120.500 -0.062 0.000 2.066 380 R HA 0.017 4.360 4.340 0.004 0.000 0.232 380 R C 2.264 178.578 176.300 0.024 0.000 1.131 380 R CA 0.876 56.988 56.100 0.020 0.000 0.955 380 R CB -0.769 29.591 30.300 0.100 0.000 0.851 380 R HN 0.159 nan 8.270 nan 0.000 0.432 381 L N 0.299 121.506 121.223 -0.027 0.000 1.990 381 L HA -0.208 4.134 4.340 0.004 0.000 0.213 381 L C 2.596 179.529 176.870 0.105 0.000 1.072 381 L CA 2.062 56.933 54.840 0.050 0.000 0.755 381 L CB -0.696 41.346 42.059 -0.028 0.000 0.889 381 L HN 0.384 nan 8.230 nan 0.000 0.432 382 E N 0.087 120.286 120.200 -0.002 0.000 2.051 382 E HA -0.291 4.062 4.350 0.004 0.000 0.192 382 E C 2.130 178.712 176.600 -0.031 0.000 0.991 382 E CA 1.521 57.896 56.400 -0.041 0.000 0.799 382 E CB 0.015 29.676 29.700 -0.066 0.000 0.748 382 E HN 0.469 nan 8.360 nan 0.000 0.449 383 E N 0.127 120.325 120.200 -0.004 0.000 2.118 383 E HA -0.178 4.175 4.350 0.004 0.000 0.195 383 E C 2.067 178.685 176.600 0.031 0.000 0.992 383 E CA 1.259 57.667 56.400 0.013 0.000 0.804 383 E CB 0.146 29.865 29.700 0.033 0.000 0.741 383 E HN 0.096 nan 8.360 nan 0.000 0.458 384 V N 1.834 121.775 119.914 0.046 0.000 2.323 384 V HA -0.260 3.863 4.120 0.004 0.000 0.244 384 V C 2.459 178.568 176.094 0.025 0.000 1.041 384 V CA 1.979 64.286 62.300 0.011 0.000 1.025 384 V CB -0.894 30.849 31.823 -0.132 0.000 0.656 384 V HN 0.453 nan 8.190 nan 0.000 0.451 385 N N 0.239 118.970 118.700 0.051 0.000 2.060 385 N HA -0.280 4.462 4.740 0.004 0.000 0.195 385 N C 1.942 177.331 175.510 -0.202 0.000 1.028 385 N CA 1.827 54.689 53.050 -0.313 0.000 0.861 385 N CB -0.062 37.990 38.487 -0.726 0.000 1.029 385 N HN 0.472 nan 8.380 nan 0.000 0.428 386 K N 0.554 120.881 120.400 -0.122 0.000 2.097 386 K HA -0.133 4.190 4.320 0.004 0.000 0.206 386 K C 1.959 178.542 176.600 -0.029 0.000 1.049 386 K CA 0.989 57.229 56.287 -0.078 0.000 0.933 386 K CB -0.084 32.383 32.500 -0.055 0.000 0.717 386 K HN 0.327 nan 8.250 nan 0.000 0.442 387 E N 0.797 121.002 120.200 0.009 0.000 2.107 387 E HA -0.127 4.225 4.350 0.004 0.000 0.191 387 E C 1.917 178.556 176.600 0.065 0.000 0.982 387 E CA 0.635 57.068 56.400 0.053 0.000 0.809 387 E CB 0.104 29.869 29.700 0.108 0.000 0.756 387 E HN 0.239 nan 8.360 nan 0.000 0.459 388 I N 1.551 122.156 120.570 0.058 0.000 2.202 388 I HA -0.280 3.892 4.170 0.004 0.000 0.242 388 I C 2.553 178.683 176.117 0.022 0.000 1.091 388 I CA 1.519 62.861 61.300 0.071 0.000 1.368 388 I CB -0.462 37.592 38.000 0.090 0.000 1.058 388 I HN 0.208 nan 8.210 nan 0.000 0.410 389 E N 0.410 120.594 120.200 -0.027 0.000 2.153 389 E HA -0.233 4.119 4.350 0.004 0.000 0.194 389 E C 2.163 178.754 176.600 -0.015 0.000 0.988 389 E CA 1.666 58.045 56.400 -0.035 0.000 0.811 389 E CB -0.327 29.330 29.700 -0.072 0.000 0.746 389 E HN 0.326 nan 8.360 nan 0.000 0.466 390 S N 0.371 116.066 115.700 -0.007 0.000 2.357 390 S HA -0.103 4.369 4.470 0.004 0.000 0.221 390 S C 2.116 176.723 174.600 0.011 0.000 1.031 390 S CA 1.851 60.052 58.200 0.001 0.000 0.982 390 S CB -0.262 62.940 63.200 0.004 0.000 0.853 390 S HN 0.591 nan 8.310 nan 0.000 0.458 391 T N -3.634 110.935 114.554 0.024 0.000 3.043 391 T HA 0.383 4.736 4.350 0.004 0.000 0.272 391 T C 0.721 175.440 174.700 0.031 0.000 0.990 391 T CA 0.874 62.990 62.100 0.026 0.000 0.897 391 T CB 0.148 69.036 68.868 0.033 0.000 1.111 391 T HN 0.237 nan 8.240 nan 0.000 0.529 392 S N -0.409 115.315 115.700 0.039 0.000 2.857 392 S HA -0.148 4.325 4.470 0.004 0.000 0.268 392 S C 0.239 174.881 174.600 0.069 0.000 1.297 392 S CA 1.467 59.694 58.200 0.045 0.000 1.280 392 S CB -1.684 61.532 63.200 0.027 0.000 1.562 392 S HN 1.073 nan 8.310 nan 0.000 0.661 393 T N -1.139 113.472 114.554 0.095 0.000 2.645 393 T HA 0.718 5.071 4.350 0.004 0.000 0.300 393 T C -1.875 172.974 174.700 0.248 0.000 1.210 393 T CA 0.074 62.250 62.100 0.126 0.000 1.034 393 T CB 1.498 70.375 68.868 0.015 0.000 1.537 393 T HN 0.740 nan 8.240 nan 0.000 0.492 394 Y N -0.701 119.604 120.300 0.008 0.000 2.689 394 Y HA 0.806 5.358 4.550 0.004 0.000 0.333 394 Y C -1.502 174.410 175.900 0.019 0.000 1.208 394 Y CA -1.274 56.843 58.100 0.027 0.000 1.055 394 Y CB 1.041 39.538 38.460 0.061 0.000 1.304 394 Y HN 0.368 nan 8.280 nan 0.000 0.455 395 Q N 2.264 122.081 119.800 0.029 0.000 2.316 395 Q HA 0.471 4.813 4.340 0.004 0.000 0.264 395 Q C -0.976 175.042 176.000 0.031 0.000 0.987 395 Q CA -0.759 55.016 55.803 -0.047 0.000 0.852 395 Q CB 2.819 31.570 28.738 0.021 0.000 1.287 395 Q HN 0.781 nan 8.270 nan 0.000 0.448 396 L N 2.387 123.594 121.223 -0.028 0.000 2.397 396 L HA 0.205 4.548 4.340 0.004 0.000 0.271 396 L C 0.759 177.654 176.870 0.042 0.000 1.148 396 L CA -0.511 54.361 54.840 0.054 0.000 0.825 396 L CB 0.353 42.425 42.059 0.022 0.000 1.117 396 L HN 0.212 nan 8.230 nan 0.000 0.456 397 K N 1.672 122.097 120.400 0.041 0.000 2.276 397 K HA 0.002 4.324 4.320 0.004 0.000 0.259 397 K C 0.581 177.161 176.600 -0.032 0.000 1.001 397 K CA -0.233 56.055 56.287 0.002 0.000 0.927 397 K CB 0.461 32.952 32.500 -0.015 0.000 0.969 397 K HN 0.453 nan 8.250 nan 0.000 0.490 398 D N 0.895 121.278 120.400 -0.028 0.000 2.126 398 D HA -0.186 4.457 4.640 0.004 0.000 0.190 398 D C 1.673 177.949 176.300 -0.040 0.000 1.001 398 D CA 2.454 56.431 54.000 -0.039 0.000 0.841 398 D CB -0.385 40.401 40.800 -0.025 0.000 0.949 398 D HN 0.747 nan 8.370 nan 0.000 0.446 399 T N -0.917 113.613 114.554 -0.040 0.000 2.746 399 T HA -0.142 4.211 4.350 0.004 0.000 0.267 399 T C 1.818 176.459 174.700 -0.099 0.000 1.039 399 T CA 1.269 63.357 62.100 -0.020 0.000 1.142 399 T CB -0.429 68.452 68.868 0.021 0.000 0.866 399 T HN 0.240 nan 8.240 nan 0.000 0.444 400 E N 0.842 120.870 120.200 -0.287 0.000 2.106 400 E HA 0.033 4.385 4.350 0.004 0.000 0.192 400 E C 2.071 178.726 176.600 0.092 0.000 0.984 400 E CA 0.747 56.976 56.400 -0.285 0.000 0.806 400 E CB -0.285 29.296 29.700 -0.199 0.000 0.750 400 E HN 0.313 nan 8.360 nan 0.000 0.458 401 L N 0.885 122.105 121.223 -0.005 0.000 2.093 401 L HA -0.142 4.200 4.340 0.004 0.000 0.208 401 L C 1.964 178.818 176.870 -0.028 0.000 1.085 401 L CA 1.428 56.225 54.840 -0.072 0.000 0.755 401 L CB -0.087 41.878 42.059 -0.156 0.000 0.904 401 L HN 0.098 nan 8.230 nan 0.000 0.435 402 I N -1.829 118.755 120.570 0.024 0.000 2.163 402 I HA -0.332 3.840 4.170 0.004 0.000 0.240 402 I C 2.349 178.573 176.117 0.178 0.000 1.081 402 I CA 1.726 63.060 61.300 0.056 0.000 1.353 402 I CB -0.573 37.453 38.000 0.043 0.000 1.054 402 I HN 0.298 nan 8.210 nan 0.000 0.407 403 Y N 1.755 122.153 120.300 0.163 0.000 2.114 403 Y HA -0.266 4.286 4.550 0.004 0.000 0.282 403 Y C 2.414 178.521 175.900 0.346 0.000 1.165 403 Y CA 1.816 60.101 58.100 0.308 0.000 1.148 403 Y CB -0.779 37.880 38.460 0.331 0.000 0.972 403 Y HN 0.116 nan 8.280 nan 0.000 0.504 404 G N -0.291 108.768 108.800 0.431 0.000 2.446 404 G HA2 -0.294 3.669 3.960 0.004 0.000 0.217 404 G HA3 -0.294 3.669 3.960 0.004 0.000 0.217 404 G C 1.783 176.684 174.900 0.001 0.000 1.168 404 G CA 1.094 46.330 45.100 0.226 0.000 0.771 404 G HN 0.624 nan 8.290 nan 0.000 0.551 405 A N 0.716 123.520 122.820 -0.027 0.000 1.898 405 A HA 0.047 4.370 4.320 0.004 0.000 0.216 405 A C 2.304 179.925 177.584 0.063 0.000 1.181 405 A CA 1.882 53.884 52.037 -0.059 0.000 0.620 405 A CB -0.332 18.640 19.000 -0.047 0.000 0.819 405 A HN 0.369 nan 8.150 nan 0.000 0.442 406 K N -1.259 119.220 120.400 0.132 0.000 2.097 406 K HA -0.183 4.140 4.320 0.004 0.000 0.206 406 K C 1.905 178.546 176.600 0.068 0.000 1.049 406 K CA 1.792 58.218 56.287 0.231 0.000 0.933 406 K CB -0.301 32.362 32.500 0.272 0.000 0.717 406 K HN 0.648 nan 8.250 nan 0.000 0.442 407 H N -0.192 118.797 119.070 -0.136 0.000 2.436 407 H HA 0.067 4.626 4.556 0.004 0.000 0.294 407 H C 1.894 177.091 175.328 -0.219 0.000 1.048 407 H CA 1.092 56.960 56.048 -0.299 0.000 1.353 407 H CB 0.006 29.506 29.762 -0.438 0.000 1.414 407 H HN 0.244 nan 8.280 nan 0.000 0.536 408 A N 0.434 123.167 122.820 -0.144 0.000 1.902 408 A HA -0.210 4.113 4.320 0.004 0.000 0.217 408 A C 2.037 179.596 177.584 -0.041 0.000 1.181 408 A CA 1.499 53.333 52.037 -0.338 0.000 0.623 408 A CB -0.962 17.471 19.000 -0.945 0.000 0.818 408 A HN 0.603 nan 8.150 nan 0.000 0.443 409 W N 0.853 122.122 121.300 -0.051 0.000 2.354 409 W HA -0.132 4.531 4.660 0.004 0.000 0.315 409 W C 2.347 178.821 176.519 -0.075 0.000 1.206 409 W CA 1.561 58.933 57.345 0.045 0.000 1.290 409 W CB -0.782 28.708 29.460 0.050 0.000 1.152 409 W HN 0.353 nan 8.180 nan 0.000 0.489 410 R N 0.243 120.631 120.500 -0.187 0.000 2.139 410 R HA -0.209 4.133 4.340 0.004 0.000 0.243 410 R C 1.361 177.462 176.300 -0.331 0.000 1.145 410 R CA 1.834 57.585 56.100 -0.581 0.000 0.976 410 R CB -0.488 29.046 30.300 -1.276 0.000 0.866 410 R HN 0.132 nan 8.270 nan 0.000 0.449 411 N N -0.185 118.403 118.700 -0.188 0.000 2.336 411 N HA 0.054 4.796 4.740 0.004 0.000 0.189 411 N C -0.556 174.920 175.510 -0.058 0.000 1.113 411 N CA 0.487 53.461 53.050 -0.126 0.000 0.858 411 N CB 0.814 39.238 38.487 -0.106 0.000 0.970 411 N HN 0.136 nan 8.380 nan 0.000 0.471 412 A N 0.987 123.826 122.820 0.032 0.000 2.457 412 A HA 0.202 4.525 4.320 0.004 0.000 0.298 412 A C 1.401 178.998 177.584 0.021 0.000 1.288 412 A CA -0.242 51.828 52.037 0.055 0.000 0.956 412 A CB -0.127 18.972 19.000 0.166 0.000 1.135 412 A HN 0.260 nan 8.150 nan 0.000 0.535 413 S N 2.825 118.496 115.700 -0.049 0.000 2.447 413 S HA -0.139 4.334 4.470 0.004 0.000 0.233 413 S C 1.428 176.007 174.600 -0.035 0.000 1.006 413 S CA 0.945 59.118 58.200 -0.046 0.000 0.957 413 S CB -0.208 62.931 63.200 -0.102 0.000 0.773 413 S HN 0.756 nan 8.310 nan 0.000 0.507 414 R N -0.204 120.243 120.500 -0.088 0.000 2.310 414 R HA 0.257 4.600 4.340 0.004 0.000 0.202 414 R C 0.187 176.522 176.300 0.059 0.000 0.933 414 R CA 0.059 56.124 56.100 -0.058 0.000 1.054 414 R CB -0.248 29.819 30.300 -0.389 0.000 0.985 414 R HN 0.433 nan 8.270 nan 0.000 0.489 415 C N 0.449 119.778 119.300 0.048 0.000 2.255 415 C HA 0.247 4.709 4.460 0.004 0.000 0.326 415 C C 1.848 176.852 174.990 0.022 0.000 1.258 415 C CA -0.717 58.358 59.018 0.095 0.000 1.676 415 C CB 0.576 28.442 27.740 0.210 0.000 2.314 415 C HN 0.279 nan 8.230 nan 0.000 0.509 416 V N 5.921 125.796 119.914 -0.065 0.000 3.306 416 V HA 0.173 4.295 4.120 0.004 0.000 0.264 416 V C 1.859 178.018 176.094 0.109 0.000 1.149 416 V CA 2.195 64.371 62.300 -0.208 0.000 1.143 416 V CB -0.141 31.555 31.823 -0.212 0.000 0.767 416 V HN 1.081 nan 8.190 nan 0.000 0.476 417 G N -0.777 108.115 108.800 0.155 0.000 3.314 417 G HA2 0.019 3.982 3.960 0.004 0.000 0.238 417 G HA3 0.019 3.982 3.960 0.004 0.000 0.238 417 G C 1.299 176.285 174.900 0.143 0.000 1.184 417 G CA -0.313 44.886 45.100 0.166 0.000 0.806 417 G HN 0.430 nan 8.290 nan 0.000 0.536 418 R N -0.204 120.333 120.500 0.061 0.000 2.316 418 R HA 0.155 4.497 4.340 0.004 0.000 0.202 418 R C 2.058 177.890 176.300 -0.780 0.000 1.029 418 R CA 0.033 55.906 56.100 -0.378 0.000 1.018 418 R CB -0.168 30.025 30.300 -0.179 0.000 0.888 418 R HN 0.448 nan 8.270 nan 0.000 0.471 419 I N 1.126 121.332 120.570 -0.607 0.000 2.399 419 I HA -0.298 3.874 4.170 0.004 0.000 0.254 419 I C 1.355 177.261 176.117 -0.353 0.000 1.146 419 I CA 1.459 62.462 61.300 -0.496 0.000 1.412 419 I CB 0.157 38.092 38.000 -0.109 0.000 1.076 419 I HN 0.214 nan 8.210 nan 0.000 0.432 420 Q N 0.526 120.099 119.800 -0.378 0.000 2.403 420 Q HA -0.108 4.234 4.340 0.004 0.000 0.203 420 Q C 1.634 177.166 176.000 -0.780 0.000 0.932 420 Q CA 0.510 56.092 55.803 -0.367 0.000 0.945 420 Q CB -0.212 28.483 28.738 -0.071 0.000 1.045 420 Q HN 0.806 nan 8.270 nan 0.000 0.511 421 W N 1.171 121.771 121.300 -1.166 0.000 2.331 421 W HA -0.215 4.448 4.660 0.004 0.000 0.291 421 W C 1.317 177.477 176.519 -0.599 0.000 1.214 421 W CA 1.536 58.005 57.345 -1.461 0.000 1.228 421 W CB -1.139 27.650 29.460 -1.119 0.000 1.135 421 W HN 0.165 nan 8.180 nan 0.000 0.537 422 S N 0.623 115.492 115.700 -1.385 0.000 2.527 422 S HA 0.070 4.542 4.470 0.004 0.000 0.222 422 S C 0.579 174.890 174.600 -0.481 0.000 0.985 422 S CA 0.074 57.571 58.200 -1.172 0.000 0.921 422 S CB -0.354 61.899 63.200 -1.577 0.000 0.772 422 S HN 0.183 nan 8.310 nan 0.000 0.529 423 K N 1.516 121.733 120.400 -0.306 0.000 2.296 423 K HA 0.537 4.860 4.320 0.004 0.000 0.257 423 K C -1.348 175.316 176.600 0.108 0.000 1.088 423 K CA -0.334 55.910 56.287 -0.072 0.000 0.980 423 K CB 1.038 33.532 32.500 -0.010 0.000 1.430 423 K HN 0.231 nan 8.250 nan 0.000 0.441 424 L N 2.157 123.437 121.223 0.093 0.000 2.516 424 L HA 0.290 4.632 4.340 0.004 0.000 0.267 424 L C -1.467 175.396 176.870 -0.012 0.000 0.957 424 L CA -0.562 54.376 54.840 0.163 0.000 0.860 424 L CB 1.984 44.211 42.059 0.281 0.000 1.265 424 L HN 0.353 nan 8.230 nan 0.000 0.403 425 Q N 3.146 122.891 119.800 -0.092 0.000 2.307 425 Q HA 0.522 4.865 4.340 0.004 0.000 0.259 425 Q C -1.450 174.224 176.000 -0.544 0.000 0.998 425 Q CA -0.044 55.540 55.803 -0.366 0.000 0.923 425 Q CB 1.148 29.605 28.738 -0.468 0.000 1.196 425 Q HN 0.538 nan 8.270 nan 0.000 0.416 426 V N 6.267 125.873 119.914 -0.513 0.000 2.364 426 V HA 0.363 4.485 4.120 0.004 0.000 0.272 426 V C -0.629 175.125 176.094 -0.566 0.000 1.036 426 V CA -0.479 61.574 62.300 -0.411 0.000 0.880 426 V CB 0.242 31.937 31.823 -0.214 0.000 0.991 426 V HN 0.627 nan 8.190 nan 0.000 0.460 427 F N 2.805 122.630 119.950 -0.208 0.000 2.391 427 F HA 0.346 4.875 4.527 0.004 0.000 0.359 427 F C 0.561 176.199 175.800 -0.270 0.000 1.122 427 F CA -1.028 56.845 58.000 -0.212 0.000 1.120 427 F CB 0.951 39.837 39.000 -0.190 0.000 1.142 427 F HN 0.423 nan 8.300 nan 0.000 0.483 428 D N 3.400 123.759 120.400 -0.068 0.000 2.374 428 D HA 0.300 4.942 4.640 0.004 0.000 0.240 428 D C 0.213 176.339 176.300 -0.290 0.000 1.229 428 D CA 0.129 54.020 54.000 -0.182 0.000 0.895 428 D CB 1.018 41.750 40.800 -0.114 0.000 1.046 428 D HN 0.607 nan 8.370 nan 0.000 0.498 429 A N 4.595 127.056 122.820 -0.598 0.000 2.708 429 A HA 0.160 4.483 4.320 0.004 0.000 0.293 429 A C 1.543 178.804 177.584 -0.538 0.000 1.303 429 A CA -0.401 51.025 52.037 -1.018 0.000 0.949 429 A CB -0.024 17.773 19.000 -2.005 0.000 1.121 429 A HN 0.538 nan 8.150 nan 0.000 0.542 430 R N 0.439 120.765 120.500 -0.289 0.000 2.307 430 R HA -0.046 4.296 4.340 0.004 0.000 0.199 430 R C 0.538 176.786 176.300 -0.086 0.000 1.000 430 R CA 1.058 57.060 56.100 -0.164 0.000 1.023 430 R CB 0.065 30.316 30.300 -0.081 0.000 0.908 430 R HN 0.630 nan 8.270 nan 0.000 0.473 431 D N -0.652 119.731 120.400 -0.029 0.000 2.340 431 D HA -0.053 4.589 4.640 0.004 0.000 0.220 431 D C 0.309 176.689 176.300 0.133 0.000 1.039 431 D CA -0.273 53.763 54.000 0.060 0.000 0.866 431 D CB -0.487 40.370 40.800 0.096 0.000 0.913 431 D HN -0.003 nan 8.370 nan 0.000 0.523 432 C N 1.276 120.653 119.300 0.129 0.000 2.644 432 C HA 0.457 4.919 4.460 0.004 0.000 0.417 432 C C 1.831 177.019 174.990 0.329 0.000 1.304 432 C CA 0.729 59.926 59.018 0.298 0.000 2.035 432 C CB 0.089 28.069 27.740 0.401 0.000 2.673 432 C HN 0.571 nan 8.230 nan 0.000 0.602 433 T N 0.117 114.910 114.554 0.398 0.000 2.993 433 T HA 0.261 4.613 4.350 0.004 0.000 0.260 433 T C 0.307 175.198 174.700 0.319 0.000 0.939 433 T CA 0.613 62.956 62.100 0.406 0.000 0.886 433 T CB -0.126 68.888 68.868 0.244 0.000 1.209 433 T HN 0.885 nan 8.240 nan 0.000 0.518 434 T N -1.553 113.172 114.554 0.285 0.000 2.883 434 T HA 0.809 5.161 4.350 0.004 0.000 0.296 434 T C 1.407 176.209 174.700 0.170 0.000 1.117 434 T CA -0.230 61.980 62.100 0.183 0.000 1.006 434 T CB 1.544 70.531 68.868 0.197 0.000 1.191 434 T HN 0.099 nan 8.240 nan 0.000 0.508 435 A N 0.279 123.168 122.820 0.115 0.000 1.940 435 A HA -0.080 4.242 4.320 0.004 0.000 0.219 435 A C 1.976 179.516 177.584 -0.073 0.000 1.176 435 A CA 1.965 54.034 52.037 0.054 0.000 0.631 435 A CB -1.466 17.632 19.000 0.162 0.000 0.814 435 A HN 1.008 nan 8.150 nan 0.000 0.446 436 H N -0.787 118.310 119.070 0.044 0.000 2.353 436 H HA -0.011 4.548 4.556 0.004 0.000 0.300 436 H C 2.382 177.714 175.328 0.008 0.000 1.090 436 H CA 1.603 57.626 56.048 -0.042 0.000 1.327 436 H CB -0.373 29.463 29.762 0.124 0.000 1.383 436 H HN 0.483 nan 8.280 nan 0.000 0.508 437 G N -0.030 108.903 108.800 0.222 0.000 2.442 437 G HA2 -0.268 3.694 3.960 0.004 0.000 0.219 437 G HA3 -0.268 3.694 3.960 0.004 0.000 0.219 437 G C 1.594 176.687 174.900 0.321 0.000 1.141 437 G CA 1.049 46.293 45.100 0.240 0.000 0.763 437 G HN 0.298 nan 8.290 nan 0.000 0.554 438 M N -0.627 119.104 119.600 0.219 0.000 2.099 438 M HA 0.084 4.566 4.480 0.004 0.000 0.262 438 M C 2.313 178.686 176.300 0.121 0.000 1.067 438 M CA 1.167 56.562 55.300 0.158 0.000 1.124 438 M CB -0.432 32.028 32.600 -0.233 0.000 1.353 438 M HN 0.277 nan 8.290 nan 0.000 0.410 439 F N 1.512 121.280 119.950 -0.302 0.000 2.091 439 F HA -0.322 4.208 4.527 0.004 0.000 0.299 439 F C 2.102 177.803 175.800 -0.164 0.000 1.103 439 F CA 2.129 59.888 58.000 -0.402 0.000 1.228 439 F CB -0.310 38.085 39.000 -1.010 0.000 0.984 439 F HN 0.169 nan 8.300 nan 0.000 0.477 440 N N -0.512 118.060 118.700 -0.214 0.000 2.069 440 N HA -0.267 4.476 4.740 0.004 0.000 0.191 440 N C 1.825 177.184 175.510 -0.252 0.000 1.031 440 N CA 2.080 54.958 53.050 -0.287 0.000 0.852 440 N CB -0.735 37.652 38.487 -0.168 0.000 1.018 440 N HN 0.497 nan 8.380 nan 0.000 0.423 441 Y N 0.250 120.513 120.300 -0.062 0.000 2.165 441 Y HA -0.114 4.438 4.550 0.004 0.000 0.286 441 Y C 2.116 177.963 175.900 -0.087 0.000 1.155 441 Y CA 1.137 59.206 58.100 -0.051 0.000 1.164 441 Y CB -0.079 38.447 38.460 0.110 0.000 0.978 441 Y HN 0.144 nan 8.280 nan 0.000 0.513 442 I N -1.786 118.851 120.570 0.111 0.000 2.353 442 I HA -0.310 3.862 4.170 0.004 0.000 0.248 442 I C 2.294 178.327 176.117 -0.139 0.000 1.119 442 I CA 0.613 61.913 61.300 -0.001 0.000 1.417 442 I CB -0.441 37.556 38.000 -0.005 0.000 1.078 442 I HN 0.299 nan 8.210 nan 0.000 0.421 443 C N 0.984 120.090 119.300 -0.323 0.000 2.413 443 C HA -0.159 4.303 4.460 0.004 0.000 0.276 443 C C 2.647 177.530 174.990 -0.179 0.000 1.236 443 C CA 1.002 59.825 59.018 -0.324 0.000 1.735 443 C CB -1.397 26.026 27.740 -0.527 0.000 2.031 443 C HN 0.555 nan 8.230 nan 0.000 0.474 444 N N -0.088 118.492 118.700 -0.200 0.000 2.104 444 N HA -0.156 4.586 4.740 0.004 0.000 0.190 444 N C 1.424 176.826 175.510 -0.181 0.000 1.024 444 N CA 1.620 54.548 53.050 -0.203 0.000 0.853 444 N CB -0.914 37.390 38.487 -0.305 0.000 1.008 444 N HN 0.776 nan 8.380 nan 0.000 0.424 445 H N 0.350 119.241 119.070 -0.298 0.000 2.293 445 H HA -0.020 4.539 4.556 0.004 0.000 0.300 445 H C 1.833 177.173 175.328 0.018 0.000 1.082 445 H CA 1.615 57.552 56.048 -0.184 0.000 1.308 445 H CB 0.066 29.774 29.762 -0.091 0.000 1.375 445 H HN -0.088 nan 8.280 nan 0.000 0.495 446 V N 0.964 121.013 119.914 0.226 0.000 2.332 446 V HA -0.257 3.865 4.120 0.004 0.000 0.248 446 V C 2.496 178.668 176.094 0.128 0.000 1.055 446 V CA 2.262 64.659 62.300 0.161 0.000 1.038 446 V CB -0.523 31.313 31.823 0.021 0.000 0.651 446 V HN 0.418 nan 8.190 nan 0.000 0.450 447 K N -1.009 119.435 120.400 0.074 0.000 2.057 447 K HA -0.215 4.108 4.320 0.004 0.000 0.206 447 K C 2.252 178.909 176.600 0.096 0.000 1.050 447 K CA 1.783 58.103 56.287 0.056 0.000 0.935 447 K CB -0.294 32.216 32.500 0.017 0.000 0.715 447 K HN 0.565 nan 8.250 nan 0.000 0.439 448 Y N 0.525 120.836 120.300 0.020 0.000 2.200 448 Y HA -0.155 4.397 4.550 0.004 0.000 0.290 448 Y C 1.912 177.872 175.900 0.100 0.000 1.137 448 Y CA 1.613 59.755 58.100 0.070 0.000 1.163 448 Y CB -0.253 38.288 38.460 0.135 0.000 0.988 448 Y HN 0.120 nan 8.280 nan 0.000 0.518 449 A N -0.507 122.477 122.820 0.272 0.000 1.898 449 A HA -0.131 4.191 4.320 0.004 0.000 0.216 449 A C 2.183 179.829 177.584 0.104 0.000 1.181 449 A CA 2.100 54.264 52.037 0.211 0.000 0.620 449 A CB -1.291 17.896 19.000 0.310 0.000 0.819 449 A HN 0.509 nan 8.150 nan 0.000 0.442 450 T N -0.145 114.468 114.554 0.099 0.000 2.674 450 T HA -0.137 4.215 4.350 0.004 0.000 0.265 450 T C 1.117 175.822 174.700 0.009 0.000 1.039 450 T CA 1.461 63.604 62.100 0.071 0.000 1.150 450 T CB -0.435 68.474 68.868 0.069 0.000 0.864 450 T HN 0.652 nan 8.240 nan 0.000 0.427 451 N N 1.143 119.820 118.700 -0.038 0.000 2.727 451 N HA -0.224 4.518 4.740 0.004 0.000 0.249 451 N C -0.443 175.038 175.510 -0.049 0.000 1.048 451 N CA 0.735 53.735 53.050 -0.083 0.000 0.714 451 N CB -1.593 36.802 38.487 -0.154 0.000 0.959 451 N HN 0.608 nan 8.380 nan 0.000 0.544 452 K N -2.435 117.950 120.400 -0.026 0.000 3.016 452 K HA -0.232 4.091 4.320 0.004 0.000 0.262 452 K C 1.078 177.661 176.600 -0.028 0.000 1.043 452 K CA 1.000 57.273 56.287 -0.023 0.000 0.761 452 K CB -1.879 30.605 32.500 -0.027 0.000 1.230 452 K HN 0.985 nan 8.250 nan 0.000 0.485 453 G N 0.594 109.385 108.800 -0.016 0.000 2.259 453 G HA2 -0.325 3.638 3.960 0.004 0.000 0.217 453 G HA3 -0.325 3.638 3.960 0.004 0.000 0.217 453 G C -0.081 174.805 174.900 -0.023 0.000 1.001 453 G CA 0.136 45.226 45.100 -0.017 0.000 0.627 453 G HN 0.492 nan 8.290 nan 0.000 0.501 454 N N 1.157 119.831 118.700 -0.044 0.000 3.034 454 N HA 0.427 5.170 4.740 0.004 0.000 0.265 454 N C 0.134 175.610 175.510 -0.057 0.000 1.166 454 N CA -0.637 52.368 53.050 -0.075 0.000 1.081 454 N CB -0.107 38.331 38.487 -0.081 0.000 1.378 454 N HN 0.167 nan 8.380 nan 0.000 0.520 455 L N 2.364 123.580 121.223 -0.012 0.000 2.485 455 L HA 0.110 4.453 4.340 0.004 0.000 0.275 455 L C 0.624 177.612 176.870 0.196 0.000 1.207 455 L CA 0.909 55.825 54.840 0.127 0.000 0.855 455 L CB 0.415 42.651 42.059 0.294 0.000 1.114 455 L HN 0.365 nan 8.230 nan 0.000 0.485 456 R N 1.493 122.120 120.500 0.211 0.000 2.621 456 R HA 0.458 4.800 4.340 0.004 0.000 0.292 456 R C -0.619 175.865 176.300 0.308 0.000 0.969 456 R CA -0.720 55.532 56.100 0.253 0.000 0.887 456 R CB 1.725 32.037 30.300 0.021 0.000 1.180 456 R HN 0.575 nan 8.270 nan 0.000 0.450 457 S N 1.417 117.303 115.700 0.310 0.000 2.549 457 S HA 0.458 4.930 4.470 0.004 0.000 0.283 457 S C -0.281 174.391 174.600 0.119 0.000 1.320 457 S CA -0.250 58.033 58.200 0.138 0.000 1.058 457 S CB 1.204 64.462 63.200 0.096 0.000 0.882 457 S HN 0.693 nan 8.310 nan 0.000 0.498 458 A N 2.688 125.529 122.820 0.035 0.000 2.606 458 A HA 0.826 5.148 4.320 0.004 0.000 0.293 458 A C -1.229 176.359 177.584 0.007 0.000 1.082 458 A CA -0.676 51.316 52.037 -0.075 0.000 0.685 458 A CB 1.186 20.089 19.000 -0.162 0.000 1.284 458 A HN 0.805 nan 8.150 nan 0.000 0.408 459 I N 0.281 120.862 120.570 0.018 0.000 2.769 459 I HA 0.677 4.849 4.170 0.004 0.000 0.298 459 I C -1.075 175.162 176.117 0.201 0.000 1.128 459 I CA -0.176 61.258 61.300 0.224 0.000 1.031 459 I CB 2.462 40.555 38.000 0.155 0.000 1.235 459 I HN 0.602 nan 8.210 nan 0.000 0.423 460 T N 7.614 122.326 114.554 0.263 0.000 2.792 460 T HA 0.577 4.930 4.350 0.004 0.000 0.280 460 T C -0.460 174.083 174.700 -0.262 0.000 0.990 460 T CA -0.211 61.898 62.100 0.015 0.000 0.960 460 T CB 0.982 69.873 68.868 0.039 0.000 0.939 460 T HN 0.306 nan 8.240 nan 0.000 0.439 461 I N 4.119 124.422 120.570 -0.444 0.000 2.359 461 I HA 0.390 4.562 4.170 0.004 0.000 0.284 461 I C -0.383 175.406 176.117 -0.546 0.000 1.018 461 I CA -0.633 60.413 61.300 -0.423 0.000 1.173 461 I CB 0.567 38.293 38.000 -0.457 0.000 1.326 461 I HN 0.478 nan 8.210 nan 0.000 0.462 462 F N 6.680 126.542 119.950 -0.146 0.000 2.390 462 F HA 0.387 4.917 4.527 0.004 0.000 0.307 462 F C -1.811 173.861 175.800 -0.213 0.000 1.227 462 F CA -2.041 55.808 58.000 -0.251 0.000 1.179 462 F CB -0.255 38.637 39.000 -0.179 0.000 1.280 462 F HN 0.217 nan 8.300 nan 0.000 0.548 463 P HA 0.028 nan 4.420 nan 0.000 0.268 463 P C -1.022 176.241 177.300 -0.062 0.000 1.205 463 P CA -0.319 62.636 63.100 -0.242 0.000 0.771 463 P CB 0.286 31.681 31.700 -0.507 0.000 0.858 464 Q N 2.872 122.612 119.800 -0.099 0.000 2.524 464 Q HA 0.081 4.423 4.340 0.004 0.000 0.246 464 Q C 0.121 176.017 176.000 -0.174 0.000 1.063 464 Q CA -0.365 55.187 55.803 -0.418 0.000 0.945 464 Q CB 0.675 28.870 28.738 -0.906 0.000 1.292 464 Q HN 0.332 nan 8.270 nan 0.000 0.518 465 R N 0.414 120.807 120.500 -0.178 0.000 2.590 465 R HA 0.029 4.372 4.340 0.004 0.000 0.274 465 R C 0.248 176.511 176.300 -0.061 0.000 1.061 465 R CA 0.956 57.026 56.100 -0.050 0.000 1.081 465 R CB 0.565 30.833 30.300 -0.053 0.000 0.984 465 R HN 0.977 nan 8.270 nan 0.000 0.448 466 T N -0.760 113.801 114.554 0.012 0.000 3.330 466 T HA 0.009 4.361 4.350 0.004 0.000 0.185 466 T C 0.917 175.631 174.700 0.022 0.000 0.874 466 T CA 0.220 62.320 62.100 -0.001 0.000 1.268 466 T CB -0.350 68.515 68.868 -0.006 0.000 1.866 466 T HN 0.698 nan 8.240 nan 0.000 0.395 467 D N 0.964 121.405 120.400 0.069 0.000 2.339 467 D HA 0.284 4.926 4.640 0.004 0.000 0.217 467 D C 1.635 177.982 176.300 0.077 0.000 1.050 467 D CA 0.706 54.752 54.000 0.078 0.000 0.856 467 D CB -0.499 40.365 40.800 0.106 0.000 0.922 467 D HN 0.984 nan 8.370 nan 0.000 0.518 468 G N 0.790 109.639 108.800 0.080 0.000 2.179 468 G HA2 -0.361 3.601 3.960 0.004 0.000 0.260 468 G HA3 -0.361 3.601 3.960 0.004 0.000 0.260 468 G C 0.997 175.923 174.900 0.044 0.000 0.977 468 G CA 0.445 45.576 45.100 0.051 0.000 0.641 468 G HN 0.467 nan 8.290 nan 0.000 0.533 469 K N -0.546 119.900 120.400 0.076 0.000 2.358 469 K HA 0.264 4.587 4.320 0.004 0.000 0.197 469 K C 0.595 177.047 176.600 -0.246 0.000 1.025 469 K CA 0.254 56.505 56.287 -0.060 0.000 1.104 469 K CB 0.345 32.802 32.500 -0.072 0.000 0.855 469 K HN 0.525 nan 8.250 nan 0.000 0.531 470 H N 0.143 119.230 119.070 0.029 0.000 2.637 470 H HA 0.165 4.724 4.556 0.004 0.000 0.245 470 H C -1.105 174.264 175.328 0.068 0.000 1.190 470 H CA -0.755 55.313 56.048 0.033 0.000 0.934 470 H CB 0.278 30.076 29.762 0.059 0.000 1.950 470 H HN -0.009 nan 8.280 nan 0.000 0.614 471 D N 0.464 120.936 120.400 0.120 0.000 2.455 471 D HA 0.002 4.645 4.640 0.004 0.000 0.241 471 D C -0.099 176.279 176.300 0.130 0.000 1.138 471 D CA 0.400 54.497 54.000 0.162 0.000 0.877 471 D CB 0.462 41.321 40.800 0.098 0.000 1.187 471 D HN 0.113 nan 8.370 nan 0.000 0.451 472 F N 2.524 122.512 119.950 0.063 0.000 2.420 472 F HA 0.341 4.870 4.527 0.004 0.000 0.352 472 F C 1.003 176.823 175.800 0.033 0.000 1.108 472 F CA -0.226 57.792 58.000 0.031 0.000 1.162 472 F CB 0.657 39.676 39.000 0.031 0.000 1.118 472 F HN -0.136 nan 8.300 nan 0.000 0.510 473 R N 2.065 122.655 120.500 0.150 0.000 2.686 473 R HA 0.538 4.881 4.340 0.004 0.000 0.283 473 R C -1.522 174.882 176.300 0.172 0.000 0.978 473 R CA -1.025 55.169 56.100 0.157 0.000 0.897 473 R CB 2.014 32.401 30.300 0.145 0.000 1.192 473 R HN 0.333 nan 8.270 nan 0.000 0.457 474 V N 3.168 123.164 119.914 0.137 0.000 2.348 474 V HA 0.109 4.231 4.120 0.004 0.000 0.270 474 V C 0.491 176.742 176.094 0.261 0.000 1.037 474 V CA -0.417 61.974 62.300 0.151 0.000 0.872 474 V CB 0.937 32.791 31.823 0.052 0.000 1.002 474 V HN 0.730 nan 8.190 nan 0.000 0.464 475 W N 2.400 123.745 121.300 0.076 0.000 2.425 475 W HA -0.012 4.651 4.660 0.004 0.000 0.277 475 W C 1.091 177.670 176.519 0.100 0.000 1.231 475 W CA -0.223 57.258 57.345 0.228 0.000 1.248 475 W CB -0.716 29.000 29.460 0.427 0.000 1.117 475 W HN 0.525 nan 8.180 nan 0.000 0.568 476 N N 0.105 118.832 118.700 0.044 0.000 2.454 476 N HA -0.009 4.734 4.740 0.004 0.000 0.254 476 N C 1.367 176.709 175.510 -0.280 0.000 1.228 476 N CA 0.939 53.699 53.050 -0.483 0.000 0.900 476 N CB 0.700 39.001 38.487 -0.310 0.000 1.089 476 N HN -0.075 nan 8.380 nan 0.000 0.449 477 S N 1.130 116.631 115.700 -0.331 0.000 2.395 477 S HA -0.033 4.440 4.470 0.004 0.000 0.225 477 S C 0.293 174.790 174.600 -0.172 0.000 1.027 477 S CA 0.602 58.702 58.200 -0.166 0.000 0.965 477 S CB 0.051 63.200 63.200 -0.086 0.000 0.812 477 S HN 0.656 nan 8.310 nan 0.000 0.482 478 Q N -0.460 119.215 119.800 -0.209 0.000 2.423 478 Q HA 0.540 4.883 4.340 0.004 0.000 0.278 478 Q C 0.351 176.196 176.000 -0.258 0.000 1.097 478 Q CA -0.556 55.116 55.803 -0.219 0.000 0.809 478 Q CB 2.005 30.651 28.738 -0.154 0.000 1.391 478 Q HN 0.105 nan 8.270 nan 0.000 0.428 479 L N 0.561 121.629 121.223 -0.257 0.000 2.079 479 L HA -0.059 4.284 4.340 0.004 0.000 0.210 479 L C 0.544 177.244 176.870 -0.283 0.000 1.081 479 L CA 1.376 56.076 54.840 -0.233 0.000 0.752 479 L CB -0.164 41.758 42.059 -0.228 0.000 0.896 479 L HN 0.501 nan 8.230 nan 0.000 0.433 480 I N -0.295 120.019 120.570 -0.428 0.000 2.418 480 I HA 0.386 4.559 4.170 0.004 0.000 0.287 480 I C -0.249 175.266 176.117 -1.004 0.000 1.008 480 I CA -0.369 60.522 61.300 -0.681 0.000 1.104 480 I CB 1.581 39.119 38.000 -0.770 0.000 1.264 480 I HN 0.072 nan 8.210 nan 0.000 0.438 481 R N 4.161 124.205 120.500 -0.759 0.000 2.716 481 R HA 0.481 4.824 4.340 0.004 0.000 0.271 481 R C -1.764 174.294 176.300 -0.402 0.000 1.028 481 R CA -1.049 54.714 56.100 -0.563 0.000 0.883 481 R CB 2.462 32.635 30.300 -0.211 0.000 1.250 481 R HN 0.399 nan 8.270 nan 0.000 0.465 482 Y N 0.275 120.619 120.300 0.073 0.000 2.334 482 Y HA 0.470 5.022 4.550 0.004 0.000 0.328 482 Y C 0.827 176.800 175.900 0.121 0.000 1.130 482 Y CA -0.765 57.432 58.100 0.161 0.000 1.163 482 Y CB 1.612 40.272 38.460 0.333 0.000 1.207 482 Y HN 0.649 nan 8.280 nan 0.000 0.471 483 A N 1.812 124.797 122.820 0.275 0.000 2.507 483 A HA 0.486 4.809 4.320 0.004 0.000 0.235 483 A C 0.515 178.013 177.584 -0.144 0.000 1.070 483 A CA 0.445 52.490 52.037 0.015 0.000 0.768 483 A CB -0.306 18.710 19.000 0.027 0.000 1.011 483 A HN 0.902 nan 8.150 nan 0.000 0.502 484 G N -0.225 108.357 108.800 -0.364 0.000 2.566 484 G HA2 0.583 4.545 3.960 0.004 0.000 0.311 484 G HA3 0.583 4.545 3.960 0.004 0.000 0.311 484 G C -1.400 173.212 174.900 -0.480 0.000 1.322 484 G CA -0.327 44.590 45.100 -0.305 0.000 0.969 484 G HN 0.553 nan 8.290 nan 0.000 0.490 485 Y N 0.884 121.198 120.300 0.023 0.000 2.326 485 Y HA 0.459 5.011 4.550 0.004 0.000 0.329 485 Y C 0.366 176.262 175.900 -0.007 0.000 0.973 485 Y CA -1.084 57.024 58.100 0.013 0.000 1.162 485 Y CB 2.494 40.959 38.460 0.009 0.000 1.147 485 Y HN 0.437 nan 8.280 nan 0.000 0.456 486 K N 3.547 124.016 120.400 0.114 0.000 2.339 486 K HA 0.191 4.513 4.320 0.004 0.000 0.286 486 K C -0.271 176.367 176.600 0.064 0.000 1.050 486 K CA -0.248 56.077 56.287 0.063 0.000 0.956 486 K CB 0.508 33.029 32.500 0.035 0.000 0.990 486 K HN 0.523 nan 8.250 nan 0.000 0.475 487 Q N 4.624 124.450 119.800 0.042 0.000 2.312 487 Q HA 0.157 4.500 4.340 0.004 0.000 0.236 487 Q C -1.610 174.397 176.000 0.012 0.000 0.965 487 Q CA -1.873 53.943 55.803 0.022 0.000 0.894 487 Q CB 0.382 29.126 28.738 0.010 0.000 1.225 487 Q HN 0.501 nan 8.270 nan 0.000 0.478 488 P HA -0.169 nan 4.420 nan 0.000 0.219 488 P C 0.456 177.756 177.300 -0.000 0.000 1.146 488 P CA 1.368 64.467 63.100 -0.000 0.000 0.808 488 P CB 0.139 31.835 31.700 -0.007 0.000 0.779 489 D N -1.613 118.786 120.400 -0.001 0.000 2.349 489 D HA 0.090 4.732 4.640 0.004 0.000 0.224 489 D C 1.472 177.773 176.300 0.001 0.000 1.029 489 D CA 0.597 54.596 54.000 -0.002 0.000 0.879 489 D CB -0.747 40.050 40.800 -0.005 0.000 0.906 489 D HN 0.260 nan 8.370 nan 0.000 0.528 490 G N 0.087 108.890 108.800 0.005 0.000 2.217 490 G HA2 -0.298 3.664 3.960 0.004 0.000 0.246 490 G HA3 -0.298 3.664 3.960 0.004 0.000 0.246 490 G C 0.485 175.390 174.900 0.008 0.000 0.990 490 G CA 0.398 45.502 45.100 0.007 0.000 0.627 490 G HN 0.875 nan 8.290 nan 0.000 0.522 491 S N -0.011 115.693 115.700 0.007 0.000 2.593 491 S HA 0.616 5.088 4.470 0.004 0.000 0.269 491 S C 0.088 174.695 174.600 0.011 0.000 1.334 491 S CA 0.910 59.114 58.200 0.006 0.000 1.015 491 S CB 1.673 64.875 63.200 0.003 0.000 0.912 491 S HN 0.705 nan 8.310 nan 0.000 0.541 492 T N 2.433 116.990 114.554 0.005 0.000 2.807 492 T HA 0.504 4.857 4.350 0.004 0.000 0.279 492 T C -0.803 173.900 174.700 0.005 0.000 0.993 492 T CA -0.552 61.552 62.100 0.007 0.000 0.970 492 T CB 1.117 69.972 68.868 -0.021 0.000 0.950 492 T HN 0.612 nan 8.240 nan 0.000 0.441 493 L N 3.627 124.886 121.223 0.060 0.000 2.295 493 L HA 0.739 5.081 4.340 0.004 0.000 0.285 493 L C 0.708 177.638 176.870 0.100 0.000 1.035 493 L CA 1.103 55.992 54.840 0.081 0.000 0.806 493 L CB -0.031 42.105 42.059 0.127 0.000 1.214 493 L HN 0.985 nan 8.230 nan 0.000 0.426 494 G N 4.066 112.852 108.800 -0.023 0.000 2.512 494 G HA2 -0.237 3.725 3.960 0.004 0.000 0.240 494 G HA3 -0.237 3.725 3.960 0.004 0.000 0.240 494 G C -0.712 173.915 174.900 -0.455 0.000 1.246 494 G CA 0.024 45.064 45.100 -0.101 0.000 0.919 494 G HN 0.872 nan 8.290 nan 0.000 0.577 495 D N 1.453 121.681 120.400 -0.287 0.000 2.347 495 D HA 0.531 5.173 4.640 0.004 0.000 0.235 495 D C -0.891 175.317 176.300 -0.153 0.000 1.149 495 D CA -1.955 51.834 54.000 -0.352 0.000 0.850 495 D CB 1.354 42.266 40.800 0.187 0.000 1.061 495 D HN -0.004 nan 8.370 nan 0.000 0.487 496 P HA -0.070 nan 4.420 nan 0.000 0.220 496 P C 0.947 178.247 177.300 0.000 0.000 1.148 496 P CA 0.907 63.968 63.100 -0.065 0.000 0.803 496 P CB 0.215 31.882 31.700 -0.054 0.000 0.782 497 A N -0.176 122.669 122.820 0.041 0.000 2.024 497 A HA -0.166 4.156 4.320 0.004 0.000 0.220 497 A C 1.730 179.363 177.584 0.082 0.000 1.164 497 A CA 1.545 53.630 52.037 0.081 0.000 0.643 497 A CB -0.943 18.136 19.000 0.130 0.000 0.806 497 A HN 0.176 nan 8.150 nan 0.000 0.451 498 N N -0.565 118.176 118.700 0.067 0.000 2.214 498 N HA 0.132 4.874 4.740 0.004 0.000 0.214 498 N C 1.176 176.702 175.510 0.026 0.000 1.132 498 N CA 0.240 53.337 53.050 0.080 0.000 0.856 498 N CB 0.567 39.115 38.487 0.102 0.000 1.020 498 N HN 0.198 nan 8.380 nan 0.000 0.509 499 V N 1.301 121.208 119.914 -0.012 0.000 2.252 499 V HA -0.295 3.827 4.120 0.004 0.000 0.249 499 V C 2.617 178.676 176.094 -0.058 0.000 1.056 499 V CA 1.899 64.169 62.300 -0.050 0.000 1.022 499 V CB -0.347 31.459 31.823 -0.029 0.000 0.641 499 V HN 0.383 nan 8.190 nan 0.000 0.445 500 Q N -1.334 118.438 119.800 -0.046 0.000 2.020 500 Q HA -0.245 4.097 4.340 0.004 0.000 0.202 500 Q C 2.205 178.061 176.000 -0.240 0.000 0.982 500 Q CA 2.314 58.039 55.803 -0.130 0.000 0.838 500 Q CB -0.240 28.427 28.738 -0.118 0.000 0.899 500 Q HN 0.645 nan 8.270 nan 0.000 0.423 501 F N 0.944 120.691 119.950 -0.339 0.000 2.161 501 F HA -0.218 4.312 4.527 0.004 0.000 0.300 501 F C 2.168 177.840 175.800 -0.213 0.000 1.089 501 F CA 1.851 59.634 58.000 -0.362 0.000 1.282 501 F CB -0.433 38.438 39.000 -0.214 0.000 1.010 501 F HN 0.017 nan 8.300 nan 0.000 0.485 502 T N -0.079 114.372 114.554 -0.171 0.000 2.708 502 T HA -0.203 4.150 4.350 0.004 0.000 0.266 502 T C 1.731 176.347 174.700 -0.140 0.000 1.037 502 T CA 1.771 63.767 62.100 -0.174 0.000 1.146 502 T CB -0.343 68.426 68.868 -0.165 0.000 0.865 502 T HN 0.358 nan 8.240 nan 0.000 0.435 503 E N 0.461 120.580 120.200 -0.136 0.000 2.118 503 E HA -0.084 4.268 4.350 0.004 0.000 0.195 503 E C 2.119 178.629 176.600 -0.150 0.000 0.992 503 E CA 0.894 57.234 56.400 -0.100 0.000 0.804 503 E CB -0.279 29.366 29.700 -0.092 0.000 0.741 503 E HN 0.474 nan 8.360 nan 0.000 0.458 504 I N 0.434 120.842 120.570 -0.270 0.000 2.142 504 I HA -0.348 3.825 4.170 0.004 0.000 0.240 504 I C 2.411 178.372 176.117 -0.260 0.000 1.078 504 I CA 0.743 61.884 61.300 -0.265 0.000 1.343 504 I CB -0.284 37.517 38.000 -0.333 0.000 1.046 504 I HN 0.285 nan 8.210 nan 0.000 0.405 505 C N 0.879 119.929 119.300 -0.415 0.000 2.376 505 C HA -0.225 4.238 4.460 0.004 0.000 0.275 505 C C 2.710 177.711 174.990 0.019 0.000 1.200 505 C CA 0.914 59.764 59.018 -0.280 0.000 1.756 505 C CB -0.989 26.487 27.740 -0.439 0.000 2.050 505 C HN 0.436 nan 8.230 nan 0.000 0.460 506 I N 0.507 121.140 120.570 0.105 0.000 2.163 506 I HA -0.316 3.856 4.170 0.004 0.000 0.243 506 I C 2.766 178.889 176.117 0.010 0.000 1.085 506 I CA 2.124 63.493 61.300 0.114 0.000 1.347 506 I CB -0.640 37.418 38.000 0.096 0.000 1.044 506 I HN 0.508 nan 8.210 nan 0.000 0.408 507 Q N 0.523 120.297 119.800 -0.043 0.000 2.124 507 Q HA -0.247 4.095 4.340 0.004 0.000 0.202 507 Q C 1.916 177.864 176.000 -0.087 0.000 0.977 507 Q CA 1.293 57.049 55.803 -0.077 0.000 0.850 507 Q CB 0.018 28.691 28.738 -0.109 0.000 0.901 507 Q HN 0.440 nan 8.270 nan 0.000 0.429 508 Q N -0.715 119.033 119.800 -0.087 0.000 2.515 508 Q HA 0.047 4.390 4.340 0.004 0.000 0.212 508 Q C 0.948 176.912 176.000 -0.061 0.000 0.970 508 Q CA 1.035 56.785 55.803 -0.089 0.000 0.941 508 Q CB 0.587 29.255 28.738 -0.117 0.000 0.998 508 Q HN 0.659 nan 8.270 nan 0.000 0.518 509 G N -0.152 108.633 108.800 -0.025 0.000 2.163 509 G HA2 -0.220 3.742 3.960 0.004 0.000 0.213 509 G HA3 -0.220 3.742 3.960 0.004 0.000 0.213 509 G C -0.485 174.444 174.900 0.049 0.000 0.991 509 G CA -0.194 44.898 45.100 -0.014 0.000 0.653 509 G HN 0.328 nan 8.290 nan 0.000 0.518 510 W N 3.663 124.895 121.300 -0.113 0.000 2.308 510 W HA 0.564 5.227 4.660 0.004 0.000 0.324 510 W C 0.285 176.774 176.519 -0.050 0.000 1.387 510 W CA -0.672 56.621 57.345 -0.086 0.000 1.250 510 W CB 0.650 30.057 29.460 -0.089 0.000 1.257 510 W HN -0.009 nan 8.180 nan 0.000 0.554 511 K N 6.785 126.905 120.400 -0.466 0.000 2.250 511 K HA 0.428 4.750 4.320 0.004 0.000 0.280 511 K C -0.037 175.974 176.600 -0.981 0.000 1.098 511 K CA -0.289 55.679 56.287 -0.531 0.000 0.916 511 K CB 0.324 32.643 32.500 -0.302 0.000 1.209 511 K HN 0.501 nan 8.250 nan 0.000 0.461 512 A N 4.715 126.976 122.820 -0.933 0.000 2.409 512 A HA 0.310 4.632 4.320 0.004 0.000 0.262 512 A C -1.364 175.889 177.584 -0.552 0.000 1.113 512 A CA -1.012 50.392 52.037 -1.056 0.000 0.790 512 A CB 0.188 18.896 19.000 -0.488 0.000 1.046 512 A HN 0.377 nan 8.150 nan 0.000 0.496 513 P HA -0.003 nan 4.420 nan 0.000 0.229 513 P C -0.188 176.975 177.300 -0.229 0.000 1.160 513 P CA 0.084 63.065 63.100 -0.198 0.000 0.777 513 P CB 0.072 31.749 31.700 -0.039 0.000 0.814 514 R N -0.973 119.308 120.500 -0.366 0.000 3.209 514 R HA -0.089 4.253 4.340 0.004 0.000 0.252 514 R C 0.585 176.674 176.300 -0.351 0.000 0.958 514 R CA 0.332 55.960 56.100 -0.786 0.000 0.651 514 R CB -2.501 27.365 30.300 -0.723 0.000 1.142 514 R HN 0.359 nan 8.270 nan 0.000 0.441 515 G N -0.491 108.277 108.800 -0.052 0.000 3.016 515 G HA2 0.442 4.404 3.960 0.004 0.000 0.270 515 G HA3 0.442 4.404 3.960 0.004 0.000 0.270 515 G C 0.213 175.185 174.900 0.121 0.000 1.352 515 G CA -0.539 44.583 45.100 0.038 0.000 1.060 515 G HN 0.220 nan 8.290 nan 0.000 0.538 516 R N -1.590 118.917 120.500 0.012 0.000 2.200 516 R HA 0.199 4.541 4.340 0.004 0.000 0.208 516 R C -0.085 175.914 176.300 -0.502 0.000 1.033 516 R CA 0.783 56.763 56.100 -0.201 0.000 1.000 516 R CB -0.096 30.025 30.300 -0.300 0.000 0.906 516 R HN 0.324 nan 8.270 nan 0.000 0.462 517 F N 1.212 121.198 119.950 0.059 0.000 2.564 517 F HA 0.302 4.831 4.527 0.004 0.000 0.329 517 F C -1.072 174.814 175.800 0.143 0.000 1.458 517 F CA -1.193 56.676 58.000 -0.218 0.000 1.117 517 F CB 0.882 39.499 39.000 -0.638 0.000 1.383 517 F HN -0.201 nan 8.300 nan 0.000 0.571 518 D N 1.652 122.335 120.400 0.472 0.000 2.295 518 D HA 0.195 4.837 4.640 0.004 0.000 0.248 518 D C 0.201 176.843 176.300 0.571 0.000 1.154 518 D CA 0.019 54.332 54.000 0.521 0.000 0.857 518 D CB 2.180 43.334 40.800 0.589 0.000 1.117 518 D HN -0.022 nan 8.370 nan 0.000 0.468 519 V N 3.592 123.778 119.914 0.455 0.000 2.529 519 V HA -0.006 4.117 4.120 0.004 0.000 0.292 519 V C 0.989 177.141 176.094 0.096 0.000 1.028 519 V CA -0.258 62.163 62.300 0.202 0.000 1.074 519 V CB 0.271 32.157 31.823 0.105 0.000 0.958 519 V HN 0.355 nan 8.190 nan 0.000 0.481 520 L N 8.183 129.361 121.223 -0.075 0.000 2.452 520 L HA 0.332 4.675 4.340 0.004 0.000 0.267 520 L C -1.671 175.018 176.870 -0.301 0.000 1.188 520 L CA -1.362 53.299 54.840 -0.298 0.000 0.821 520 L CB 0.826 42.804 42.059 -0.135 0.000 1.102 520 L HN 0.497 nan 8.230 nan 0.000 0.470 521 P HA 0.176 nan 4.420 nan 0.000 0.276 521 P C -0.958 176.279 177.300 -0.105 0.000 1.252 521 P CA -0.483 62.423 63.100 -0.323 0.000 0.802 521 P CB 0.845 32.204 31.700 -0.569 0.000 1.035 522 L N 1.161 122.404 121.223 0.034 0.000 2.371 522 L HA 0.301 4.643 4.340 0.004 0.000 0.272 522 L C 0.426 177.384 176.870 0.145 0.000 1.124 522 L CA -0.689 54.231 54.840 0.133 0.000 0.816 522 L CB 0.417 42.603 42.059 0.212 0.000 1.129 522 L HN 0.253 nan 8.230 nan 0.000 0.448 523 L N 5.195 126.534 121.223 0.193 0.000 2.345 523 L HA 0.529 4.872 4.340 0.004 0.000 0.274 523 L C -1.002 175.891 176.870 0.039 0.000 0.999 523 L CA 0.015 54.904 54.840 0.083 0.000 0.849 523 L CB 1.087 43.219 42.059 0.122 0.000 1.220 523 L HN 0.368 nan 8.230 nan 0.000 0.422 524 L N 4.571 125.780 121.223 -0.024 0.000 2.362 524 L HA 0.587 4.930 4.340 0.004 0.000 0.275 524 L C -0.525 176.257 176.870 -0.146 0.000 0.998 524 L CA -0.576 54.251 54.840 -0.023 0.000 0.820 524 L CB 1.972 44.050 42.059 0.032 0.000 1.270 524 L HN 0.596 nan 8.230 nan 0.000 0.415 525 Q N 2.910 122.627 119.800 -0.139 0.000 2.333 525 Q HA 0.748 5.091 4.340 0.004 0.000 0.265 525 Q C -1.344 174.489 176.000 -0.278 0.000 0.989 525 Q CA -0.567 55.116 55.803 -0.201 0.000 0.842 525 Q CB 2.110 30.815 28.738 -0.055 0.000 1.262 525 Q HN 0.774 nan 8.270 nan 0.000 0.451 526 A N 4.191 126.760 122.820 -0.417 0.000 2.330 526 A HA 0.382 4.705 4.320 0.004 0.000 0.327 526 A C 0.159 177.133 177.584 -1.016 0.000 1.155 526 A CA -0.383 51.062 52.037 -0.987 0.000 0.803 526 A CB 0.734 19.435 19.000 -0.498 0.000 1.208 526 A HN 1.127 nan 8.150 nan 0.000 0.477 527 N N 0.814 118.507 118.700 -1.678 0.000 2.725 527 N HA -0.254 4.488 4.740 0.004 0.000 0.249 527 N C 1.002 176.399 175.510 -0.189 0.000 1.103 527 N CA 1.420 54.162 53.050 -0.512 0.000 0.707 527 N CB -0.687 37.684 38.487 -0.192 0.000 1.043 527 N HN 2.219 nan 8.380 nan 0.000 0.553 528 G N -1.223 107.450 108.800 -0.211 0.000 2.184 528 G HA2 -0.321 3.642 3.960 0.004 0.000 0.264 528 G HA3 -0.321 3.642 3.960 0.004 0.000 0.264 528 G C 0.138 175.001 174.900 -0.062 0.000 0.975 528 G CA 0.535 45.565 45.100 -0.116 0.000 0.642 528 G HN 0.582 nan 8.290 nan 0.000 0.536 529 N N 1.310 119.938 118.700 -0.119 0.000 2.424 529 N HA 0.297 5.040 4.740 0.004 0.000 0.257 529 N C -0.102 175.338 175.510 -0.116 0.000 1.250 529 N CA -0.281 52.724 53.050 -0.074 0.000 0.946 529 N CB 0.335 38.772 38.487 -0.083 0.000 1.175 529 N HN 0.164 nan 8.380 nan 0.000 0.477 530 D N 1.484 121.833 120.400 -0.085 0.000 2.525 530 D HA 0.067 4.709 4.640 0.004 0.000 0.235 530 D C -1.804 174.273 176.300 -0.371 0.000 1.137 530 D CA -0.293 53.556 54.000 -0.252 0.000 0.868 530 D CB 0.127 40.940 40.800 0.021 0.000 1.180 530 D HN 0.285 nan 8.370 nan 0.000 0.465 531 P HA 0.187 nan 4.420 nan 0.000 0.274 531 P C -0.712 176.357 177.300 -0.385 0.000 1.237 531 P CA -0.332 62.387 63.100 -0.636 0.000 0.793 531 P CB 1.176 32.081 31.700 -1.325 0.000 0.977 532 E N 0.448 120.486 120.200 -0.270 0.000 2.288 532 E HA 0.472 4.825 4.350 0.004 0.000 0.268 532 E C -0.614 175.736 176.600 -0.417 0.000 0.885 532 E CA -0.938 55.280 56.400 -0.304 0.000 0.767 532 E CB 1.721 31.267 29.700 -0.256 0.000 1.220 532 E HN 0.331 nan 8.360 nan 0.000 0.427 533 L N 2.365 123.220 121.223 -0.614 0.000 2.350 533 L HA 0.492 4.835 4.340 0.004 0.000 0.275 533 L C -0.896 175.314 176.870 -1.101 0.000 1.099 533 L CA -0.197 54.298 54.840 -0.574 0.000 0.808 533 L CB 0.308 42.154 42.059 -0.357 0.000 1.149 533 L HN 0.456 nan 8.230 nan 0.000 0.442 534 F N 0.475 120.251 119.950 -0.290 0.000 2.596 534 F HA 0.292 4.821 4.527 0.004 0.000 0.311 534 F C -0.177 175.478 175.800 -0.243 0.000 1.116 534 F CA -0.659 57.069 58.000 -0.452 0.000 0.957 534 F CB 1.732 40.221 39.000 -0.852 0.000 1.250 534 F HN 0.340 nan 8.300 nan 0.000 0.444 535 Q N 3.800 123.594 119.800 -0.011 0.000 2.322 535 Q HA 0.477 4.820 4.340 0.004 0.000 0.256 535 Q C -0.554 175.608 176.000 0.269 0.000 0.960 535 Q CA -0.522 55.349 55.803 0.113 0.000 0.934 535 Q CB 0.899 29.714 28.738 0.128 0.000 1.200 535 Q HN 0.690 nan 8.270 nan 0.000 0.435 536 I N 6.975 127.723 120.570 0.296 0.000 2.683 536 I HA 0.003 4.175 4.170 0.004 0.000 0.286 536 I C -1.896 174.348 176.117 0.212 0.000 1.175 536 I CA -1.524 59.957 61.300 0.303 0.000 1.429 536 I CB 0.249 38.327 38.000 0.130 0.000 1.371 536 I HN 0.472 nan 8.210 nan 0.000 0.569 537 P HA 0.000 nan 4.420 nan 0.000 0.261 537 P C -2.060 175.299 177.300 0.099 0.000 1.183 537 P CA -0.727 62.457 63.100 0.141 0.000 0.761 537 P CB 0.091 31.856 31.700 0.108 0.000 0.785 538 P HA -0.159 nan 4.420 nan 0.000 0.221 538 P C 1.332 178.671 177.300 0.065 0.000 1.150 538 P CA 1.096 64.247 63.100 0.085 0.000 0.800 538 P CB -0.187 31.569 31.700 0.093 0.000 0.787 539 E N -0.219 120.016 120.200 0.057 0.000 2.333 539 E HA -0.151 4.201 4.350 0.004 0.000 0.198 539 E C 1.315 177.936 176.600 0.034 0.000 1.007 539 E CA 1.061 57.486 56.400 0.042 0.000 0.845 539 E CB -0.922 28.800 29.700 0.037 0.000 0.766 539 E HN 0.204 nan 8.360 nan 0.000 0.507 540 L N 0.961 122.205 121.223 0.036 0.000 2.446 540 L HA 0.081 4.423 4.340 0.004 0.000 0.219 540 L C 0.706 177.593 176.870 0.028 0.000 1.116 540 L CA 0.412 55.266 54.840 0.024 0.000 0.844 540 L CB 0.281 42.345 42.059 0.009 0.000 0.970 540 L HN -0.098 nan 8.230 nan 0.000 0.457 541 V N 1.701 121.637 119.914 0.036 0.000 2.304 541 V HA 0.171 4.294 4.120 0.004 0.000 0.262 541 V C 0.041 176.166 176.094 0.053 0.000 1.061 541 V CA -0.772 61.550 62.300 0.037 0.000 0.872 541 V CB 0.953 32.796 31.823 0.032 0.000 1.077 541 V HN 0.002 nan 8.190 nan 0.000 0.480 542 L N 5.819 127.076 121.223 0.057 0.000 2.360 542 L HA 0.441 4.783 4.340 0.004 0.000 0.276 542 L C 0.164 177.071 176.870 0.061 0.000 1.121 542 L CA 0.792 55.658 54.840 0.043 0.000 0.845 542 L CB 0.390 42.468 42.059 0.032 0.000 1.143 542 L HN 0.656 nan 8.230 nan 0.000 0.452 543 E N 3.276 123.494 120.200 0.030 0.000 2.336 543 E HA 0.633 4.986 4.350 0.004 0.000 0.267 543 E C -1.482 175.076 176.600 -0.070 0.000 0.906 543 E CA -1.011 55.410 56.400 0.034 0.000 0.781 543 E CB 2.523 32.276 29.700 0.089 0.000 1.261 543 E HN 0.368 nan 8.360 nan 0.000 0.436 544 V N 2.928 122.778 119.914 -0.107 0.000 2.409 544 V HA 0.298 4.420 4.120 0.004 0.000 0.290 544 V C -2.425 173.644 176.094 -0.040 0.000 1.017 544 V CA -2.012 60.178 62.300 -0.184 0.000 0.841 544 V CB 1.353 32.853 31.823 -0.539 0.000 1.003 544 V HN 0.541 nan 8.190 nan 0.000 0.426 545 P HA 0.245 nan 4.420 nan 0.000 0.271 545 P C -0.653 176.696 177.300 0.082 0.000 1.220 545 P CA -0.072 63.038 63.100 0.016 0.000 0.768 545 P CB 0.604 32.312 31.700 0.014 0.000 0.848 546 I N 4.758 125.421 120.570 0.154 0.000 2.325 546 I HA 0.315 4.487 4.170 0.004 0.000 0.291 546 I C 1.198 177.501 176.117 0.311 0.000 1.019 546 I CA -0.278 61.173 61.300 0.252 0.000 1.302 546 I CB 0.269 38.498 38.000 0.381 0.000 1.401 546 I HN 0.449 nan 8.210 nan 0.000 0.485 547 R N 5.440 126.084 120.500 0.241 0.000 2.888 547 R HA 0.531 4.873 4.340 0.004 0.000 0.264 547 R C -1.202 175.147 176.300 0.083 0.000 1.045 547 R CA -0.695 55.557 56.100 0.254 0.000 0.962 547 R CB 2.167 32.600 30.300 0.222 0.000 1.210 547 R HN 0.602 nan 8.270 nan 0.000 0.479 548 H N 1.345 120.319 119.070 -0.160 0.000 2.495 548 H HA 0.307 4.865 4.556 0.004 0.000 0.348 548 H C -1.809 173.198 175.328 -0.535 0.000 1.113 548 H CA -2.067 53.703 56.048 -0.465 0.000 1.195 548 H CB 2.613 32.008 29.762 -0.612 0.000 1.521 548 H HN 0.336 nan 8.280 nan 0.000 0.509 549 P HA -0.042 nan 4.420 nan 0.000 0.226 549 P C 0.395 177.355 177.300 -0.567 0.000 1.153 549 P CA 1.084 63.457 63.100 -1.211 0.000 0.777 549 P CB 0.720 31.543 31.700 -1.461 0.000 0.794 550 K N -2.081 118.080 120.400 -0.398 0.000 2.424 550 K HA 0.163 4.486 4.320 0.004 0.000 0.198 550 K C 0.119 176.667 176.600 -0.087 0.000 1.190 550 K CA 0.051 56.191 56.287 -0.244 0.000 0.935 550 K CB 0.332 32.617 32.500 -0.358 0.000 1.087 550 K HN -0.001 nan 8.250 nan 0.000 0.524 551 F N 2.527 122.451 119.950 -0.043 0.000 2.375 551 F HA 0.117 4.646 4.527 0.004 0.000 0.362 551 F C 1.170 176.688 175.800 -0.470 0.000 1.129 551 F CA -1.679 55.998 58.000 -0.539 0.000 1.154 551 F CB 0.753 39.004 39.000 -1.248 0.000 1.205 551 F HN 0.013 nan 8.300 nan 0.000 0.513 552 D N 3.865 124.209 120.400 -0.093 0.000 2.219 552 D HA -0.178 4.465 4.640 0.004 0.000 0.205 552 D C 1.969 178.304 176.300 0.058 0.000 0.970 552 D CA 1.156 55.162 54.000 0.010 0.000 0.851 552 D CB -0.019 40.830 40.800 0.081 0.000 0.943 552 D HN 0.631 nan 8.370 nan 0.000 0.488 553 W N -0.744 120.658 121.300 0.171 0.000 2.800 553 W HA 0.009 4.671 4.660 0.004 0.000 0.249 553 W C 1.205 177.796 176.519 0.121 0.000 1.294 553 W CA -0.505 56.900 57.345 0.100 0.000 1.402 553 W CB -1.184 28.288 29.460 0.020 0.000 1.126 553 W HN -0.092 nan 8.180 nan 0.000 0.652 554 F N 3.887 123.708 119.950 -0.215 0.000 2.126 554 F HA -0.259 4.271 4.527 0.004 0.000 0.299 554 F C 2.713 178.581 175.800 0.114 0.000 1.096 554 F CA 3.168 61.123 58.000 -0.075 0.000 1.255 554 F CB -0.223 38.645 39.000 -0.220 0.000 0.997 554 F HN -0.126 nan 8.300 nan 0.000 0.479 555 K N -0.579 119.991 120.400 0.284 0.000 2.147 555 K HA -0.184 4.138 4.320 0.004 0.000 0.205 555 K C 1.287 177.970 176.600 0.139 0.000 1.049 555 K CA 1.868 58.282 56.287 0.211 0.000 0.936 555 K CB -0.629 31.972 32.500 0.168 0.000 0.722 555 K HN 0.197 nan 8.250 nan 0.000 0.446 556 D N 1.416 121.904 120.400 0.147 0.000 2.348 556 D HA -0.049 4.593 4.640 0.004 0.000 0.216 556 D C 1.797 178.135 176.300 0.064 0.000 0.970 556 D CA 0.645 54.710 54.000 0.110 0.000 0.889 556 D CB -0.019 40.858 40.800 0.129 0.000 0.912 556 D HN 0.288 nan 8.370 nan 0.000 0.524 557 L N 0.073 121.309 121.223 0.021 0.000 2.450 557 L HA -0.014 4.328 4.340 0.004 0.000 0.224 557 L C 1.623 178.502 176.870 0.014 0.000 1.149 557 L CA 0.650 55.463 54.840 -0.045 0.000 0.816 557 L CB -0.593 41.332 42.059 -0.222 0.000 0.932 557 L HN 0.087 nan 8.230 nan 0.000 0.449 558 G N 0.643 109.474 108.800 0.052 0.000 2.198 558 G HA2 -0.290 3.672 3.960 0.004 0.000 0.260 558 G HA3 -0.290 3.672 3.960 0.004 0.000 0.260 558 G C 0.147 175.113 174.900 0.111 0.000 1.025 558 G CA -0.063 45.095 45.100 0.097 0.000 0.769 558 G HN 0.268 nan 8.290 nan 0.000 0.507 559 L N -0.216 121.023 121.223 0.027 0.000 2.371 559 L HA 0.624 4.966 4.340 0.004 0.000 0.272 559 L C 0.784 177.536 176.870 -0.196 0.000 1.124 559 L CA -0.175 54.614 54.840 -0.085 0.000 0.816 559 L CB 1.090 43.073 42.059 -0.127 0.000 1.129 559 L HN 0.494 nan 8.230 nan 0.000 0.448 560 K N 1.774 121.830 120.400 -0.574 0.000 2.495 560 K HA 0.567 4.890 4.320 0.004 0.000 0.268 560 K C -1.730 174.864 176.600 -0.011 0.000 1.008 560 K CA -1.061 55.059 56.287 -0.277 0.000 0.882 560 K CB 2.459 34.744 32.500 -0.357 0.000 1.443 560 K HN 0.522 nan 8.250 nan 0.000 0.447 561 W N 1.756 123.049 121.300 -0.011 0.000 3.062 561 W HA 0.363 5.026 4.660 0.004 0.000 0.336 561 W C -1.260 175.365 176.519 0.178 0.000 1.224 561 W CA -0.885 56.532 57.345 0.121 0.000 1.159 561 W CB 1.813 31.250 29.460 -0.039 0.000 1.454 561 W HN 0.717 nan 8.180 nan 0.000 0.569 562 Y N 0.159 120.373 120.300 -0.144 0.000 2.307 562 Y HA 0.579 5.131 4.550 0.004 0.000 0.324 562 Y C 0.975 177.087 175.900 0.353 0.000 1.238 562 Y CA -0.122 57.977 58.100 -0.001 0.000 1.280 562 Y CB 0.336 38.657 38.460 -0.232 0.000 1.248 562 Y HN 0.436 nan 8.280 nan 0.000 0.508 563 G N 1.161 110.212 108.800 0.420 0.000 2.551 563 G HA2 0.008 3.971 3.960 0.004 0.000 0.216 563 G HA3 0.008 3.971 3.960 0.004 0.000 0.216 563 G C -0.317 174.952 174.900 0.616 0.000 1.137 563 G CA 0.043 45.450 45.100 0.511 0.000 0.798 563 G HN 0.530 nan 8.290 nan 0.000 0.536 564 L N 2.574 124.113 121.223 0.527 0.000 2.277 564 L HA 0.478 4.820 4.340 0.004 0.000 0.284 564 L C -2.325 174.704 176.870 0.265 0.000 1.028 564 L CA -2.650 52.385 54.840 0.326 0.000 0.835 564 L CB 1.644 43.821 42.059 0.196 0.000 1.215 564 L HN -0.182 nan 8.230 nan 0.000 0.425 565 P HA 0.350 nan 4.420 nan 0.000 0.287 565 P C -1.363 175.837 177.300 -0.167 0.000 1.294 565 P CA -0.288 62.681 63.100 -0.219 0.000 0.776 565 P CB 1.375 32.570 31.700 -0.841 0.000 0.889 566 A N 4.203 126.921 122.820 -0.171 0.000 2.569 566 A HA 0.400 4.723 4.320 0.004 0.000 0.282 566 A C -0.570 176.770 177.584 -0.407 0.000 1.165 566 A CA -0.610 51.259 52.037 -0.280 0.000 0.747 566 A CB 0.812 19.677 19.000 -0.225 0.000 1.215 566 A HN 0.292 nan 8.150 nan 0.000 0.431 567 V N 2.870 122.366 119.914 -0.697 0.000 2.488 567 V HA 0.332 4.454 4.120 0.004 0.000 0.277 567 V C 1.205 176.868 176.094 -0.720 0.000 1.046 567 V CA 1.077 62.936 62.300 -0.735 0.000 0.986 567 V CB 1.285 32.515 31.823 -0.989 0.000 0.989 567 V HN 1.123 nan 8.190 nan 0.000 0.475 568 S N 1.917 117.389 115.700 -0.379 0.000 2.780 568 S HA 0.064 4.537 4.470 0.004 0.000 0.248 568 S C 0.776 175.312 174.600 -0.105 0.000 1.036 568 S CA -0.050 58.013 58.200 -0.228 0.000 1.061 568 S CB -0.095 63.000 63.200 -0.175 0.000 1.037 568 S HN 0.801 nan 8.310 nan 0.000 0.584 569 N N 1.081 119.721 118.700 -0.101 0.000 2.204 569 N HA 0.298 5.040 4.740 0.004 0.000 0.219 569 N C -0.030 175.497 175.510 0.029 0.000 1.151 569 N CA -0.337 52.692 53.050 -0.036 0.000 0.867 569 N CB -0.254 38.201 38.487 -0.052 0.000 1.043 569 N HN 0.376 nan 8.380 nan 0.000 0.516 570 M N 0.529 120.166 119.600 0.062 0.000 2.368 570 M HA 0.336 4.819 4.480 0.004 0.000 0.311 570 M C -0.387 176.031 176.300 0.197 0.000 1.168 570 M CA -0.817 54.569 55.300 0.142 0.000 1.044 570 M CB 1.978 34.690 32.600 0.187 0.000 1.506 570 M HN 0.042 nan 8.290 nan 0.000 0.475 571 L N 2.615 123.947 121.223 0.182 0.000 2.307 571 L HA 0.524 4.867 4.340 0.004 0.000 0.284 571 L C -1.388 175.607 176.870 0.208 0.000 1.023 571 L CA -0.974 53.967 54.840 0.170 0.000 0.810 571 L CB 1.245 43.354 42.059 0.083 0.000 1.231 571 L HN 0.573 nan 8.230 nan 0.000 0.423 572 L N 5.038 126.393 121.223 0.220 0.000 2.265 572 L HA 0.431 4.774 4.340 0.004 0.000 0.289 572 L C -0.409 176.492 176.870 0.052 0.000 1.033 572 L CA 0.160 55.035 54.840 0.059 0.000 0.814 572 L CB 1.286 43.396 42.059 0.085 0.000 1.203 572 L HN 0.707 nan 8.230 nan 0.000 0.423 573 E N 5.885 126.035 120.200 -0.084 0.000 2.134 573 E HA 0.530 4.882 4.350 0.004 0.000 0.278 573 E C -1.413 175.111 176.600 -0.127 0.000 0.959 573 E CA -0.477 55.880 56.400 -0.072 0.000 0.783 573 E CB 0.886 30.540 29.700 -0.078 0.000 1.095 573 E HN 0.741 nan 8.360 nan 0.000 0.399 574 I N 3.924 124.420 120.570 -0.123 0.000 2.468 574 I HA 0.310 4.483 4.170 0.004 0.000 0.285 574 I C 0.639 176.509 176.117 -0.412 0.000 1.039 574 I CA -0.787 60.308 61.300 -0.342 0.000 1.074 574 I CB 1.991 39.772 38.000 -0.365 0.000 1.228 574 I HN 0.884 nan 8.210 nan 0.000 0.436 575 G N 4.245 112.794 108.800 -0.418 0.000 2.379 575 G HA2 -0.120 3.843 3.960 0.004 0.000 0.297 575 G HA3 -0.120 3.843 3.960 0.004 0.000 0.297 575 G C 1.049 175.984 174.900 0.057 0.000 1.004 575 G CA 0.845 45.897 45.100 -0.080 0.000 0.921 575 G HN 1.569 nan 8.290 nan 0.000 0.511 576 G N -2.052 106.737 108.800 -0.018 0.000 2.199 576 G HA2 -0.250 3.712 3.960 0.004 0.000 0.254 576 G HA3 -0.250 3.712 3.960 0.004 0.000 0.254 576 G C 0.516 175.371 174.900 -0.075 0.000 0.982 576 G CA 0.520 45.618 45.100 -0.004 0.000 0.632 576 G HN 1.327 nan 8.290 nan 0.000 0.529 577 L N 0.856 121.976 121.223 -0.173 0.000 2.371 577 L HA 0.520 4.863 4.340 0.004 0.000 0.272 577 L C 0.372 177.005 176.870 -0.395 0.000 1.124 577 L CA -0.330 54.291 54.840 -0.365 0.000 0.816 577 L CB 0.976 42.692 42.059 -0.573 0.000 1.129 577 L HN 0.168 nan 8.230 nan 0.000 0.448 578 E N 3.128 123.054 120.200 -0.457 0.000 2.129 578 E HA 0.320 4.672 4.350 0.004 0.000 0.268 578 E C -1.375 174.979 176.600 -0.410 0.000 0.900 578 E CA -0.335 55.880 56.400 -0.307 0.000 0.755 578 E CB 1.259 30.866 29.700 -0.155 0.000 1.117 578 E HN 0.298 nan 8.360 nan 0.000 0.410 579 F N 2.069 121.997 119.950 -0.037 0.000 2.303 579 F HA 0.084 4.613 4.527 0.004 0.000 0.368 579 F C 1.517 177.356 175.800 0.064 0.000 1.105 579 F CA -0.449 57.553 58.000 0.003 0.000 1.153 579 F CB 0.985 39.972 39.000 -0.022 0.000 1.362 579 F HN 0.418 nan 8.300 nan 0.000 0.511 580 S N 1.220 117.035 115.700 0.191 0.000 2.522 580 S HA 0.273 4.746 4.470 0.004 0.000 0.227 580 S C 0.760 175.480 174.600 0.199 0.000 0.986 580 S CA 0.189 58.485 58.200 0.161 0.000 0.929 580 S CB 0.100 63.367 63.200 0.112 0.000 0.769 580 S HN 0.467 nan 8.310 nan 0.000 0.529 581 A N 1.002 123.990 122.820 0.280 0.000 2.363 581 A HA 0.599 4.921 4.320 0.004 0.000 0.296 581 A C -0.114 177.713 177.584 0.404 0.000 1.237 581 A CA -0.664 51.560 52.037 0.313 0.000 0.773 581 A CB 0.348 19.526 19.000 0.297 0.000 1.153 581 A HN 1.000 nan 8.150 nan 0.000 0.473 582 C N 0.797 120.289 119.300 0.320 0.000 3.235 582 C HA 0.473 4.935 4.460 0.004 0.000 0.198 582 C C -2.832 172.317 174.990 0.265 0.000 1.527 582 C CA -1.830 57.358 59.018 0.284 0.000 1.167 582 C CB -0.309 27.623 27.740 0.321 0.000 1.938 582 C HN 0.556 nan 8.230 nan 0.000 0.593 583 P HA 0.306 nan 4.420 nan 0.000 0.265 583 P C -0.576 176.753 177.300 0.048 0.000 1.193 583 P CA 0.983 64.060 63.100 -0.038 0.000 0.765 583 P CB 0.384 32.026 31.700 -0.097 0.000 0.823 584 F N -0.200 119.687 119.950 -0.104 0.000 2.603 584 F HA 0.791 5.321 4.527 0.004 0.000 0.317 584 F C -0.637 175.084 175.800 -0.131 0.000 1.066 584 F CA -1.233 56.717 58.000 -0.084 0.000 0.941 584 F CB 1.620 40.443 39.000 -0.296 0.000 1.291 584 F HN 0.377 nan 8.300 nan 0.000 0.472 585 S N 0.103 115.881 115.700 0.129 0.000 2.541 585 S HA 0.916 5.388 4.470 0.004 0.000 0.271 585 S C -0.734 173.822 174.600 -0.073 0.000 1.133 585 S CA -0.160 58.050 58.200 0.015 0.000 0.876 585 S CB 1.443 64.738 63.200 0.158 0.000 1.105 585 S HN 1.437 nan 8.310 nan 0.000 0.470 586 G N 0.342 109.048 108.800 -0.157 0.000 3.359 586 G HA2 0.758 4.720 3.960 0.004 0.000 0.187 586 G HA3 0.758 4.720 3.960 0.004 0.000 0.187 586 G C -1.338 173.561 174.900 -0.001 0.000 1.294 586 G CA -0.360 44.588 45.100 -0.253 0.000 0.769 586 G HN 1.110 nan 8.290 nan 0.000 0.733 587 W N -1.656 119.647 121.300 0.005 0.000 3.062 587 W HA 0.789 5.451 4.660 0.004 0.000 0.336 587 W C -1.545 174.972 176.519 -0.004 0.000 1.224 587 W CA -2.205 55.159 57.345 0.032 0.000 1.159 587 W CB 0.443 29.971 29.460 0.113 0.000 1.454 587 W HN 0.432 nan 8.180 nan 0.000 0.569 588 Y N 2.484 122.981 120.300 0.329 0.000 2.397 588 Y HA 0.239 4.792 4.550 0.004 0.000 0.335 588 Y C 0.987 176.955 175.900 0.114 0.000 1.213 588 Y CA -0.461 57.708 58.100 0.115 0.000 1.391 588 Y CB 1.159 39.587 38.460 -0.054 0.000 1.293 588 Y HN 0.388 nan 8.280 nan 0.000 0.557 589 M N 2.664 122.418 119.600 0.258 0.000 2.188 589 M HA 0.271 4.753 4.480 0.004 0.000 0.357 589 M C 1.195 177.502 176.300 0.012 0.000 1.204 589 M CA 0.107 55.488 55.300 0.135 0.000 1.095 589 M CB 1.088 33.745 32.600 0.095 0.000 1.604 589 M HN 0.917 nan 8.290 nan 0.000 0.464 590 G N 1.460 110.222 108.800 -0.065 0.000 2.505 590 G HA2 -0.294 3.669 3.960 0.004 0.000 0.220 590 G HA3 -0.294 3.669 3.960 0.004 0.000 0.220 590 G C 1.172 175.924 174.900 -0.247 0.000 1.145 590 G CA 1.677 46.651 45.100 -0.210 0.000 0.761 590 G HN 0.877 nan 8.290 nan 0.000 0.571 591 T N -0.734 113.718 114.554 -0.171 0.000 2.929 591 T HA -0.045 4.307 4.350 0.004 0.000 0.271 591 T C 1.918 176.470 174.700 -0.246 0.000 1.085 591 T CA 1.616 63.574 62.100 -0.235 0.000 1.125 591 T CB -0.280 68.416 68.868 -0.287 0.000 0.874 591 T HN 0.541 nan 8.240 nan 0.000 0.494 592 E N 0.970 121.049 120.200 -0.201 0.000 2.085 592 E HA -0.057 4.295 4.350 0.004 0.000 0.194 592 E C 2.073 178.428 176.600 -0.408 0.000 0.994 592 E CA 1.439 57.734 56.400 -0.173 0.000 0.801 592 E CB -0.331 29.411 29.700 0.069 0.000 0.743 592 E HN 0.604 nan 8.360 nan 0.000 0.453 593 I N 0.245 120.390 120.570 -0.709 0.000 2.270 593 I HA -0.061 4.111 4.170 0.004 0.000 0.239 593 I C 2.590 178.146 176.117 -0.934 0.000 1.080 593 I CA 1.026 61.610 61.300 -1.194 0.000 1.383 593 I CB -0.466 36.631 38.000 -1.505 0.000 1.097 593 I HN 0.099 nan 8.210 nan 0.000 0.420 594 G N 0.450 108.909 108.800 -0.568 0.000 2.403 594 G HA2 -0.089 3.874 3.960 0.004 0.000 0.216 594 G HA3 -0.089 3.874 3.960 0.004 0.000 0.216 594 G C 1.617 176.445 174.900 -0.121 0.000 1.154 594 G CA 0.774 45.725 45.100 -0.248 0.000 0.784 594 G HN 0.206 nan 8.290 nan 0.000 0.538 595 V N 0.379 120.183 119.914 -0.183 0.000 2.341 595 V HA 0.052 4.174 4.120 0.004 0.000 0.240 595 V C 2.821 178.849 176.094 -0.109 0.000 1.035 595 V CA 1.070 63.293 62.300 -0.127 0.000 1.033 595 V CB -0.298 31.424 31.823 -0.168 0.000 0.678 595 V HN 0.118 nan 8.190 nan 0.000 0.464 596 R N 0.510 120.914 120.500 -0.159 0.000 2.052 596 R HA -0.009 4.334 4.340 0.004 0.000 0.224 596 R C 1.984 178.244 176.300 -0.067 0.000 1.149 596 R CA 1.383 57.418 56.100 -0.109 0.000 0.962 596 R CB -1.098 29.134 30.300 -0.115 0.000 0.856 596 R HN 0.472 nan 8.270 nan 0.000 0.433 597 D N 0.129 120.410 120.400 -0.199 0.000 2.117 597 D HA -0.137 4.505 4.640 0.004 0.000 0.197 597 D C 2.016 178.389 176.300 0.122 0.000 0.987 597 D CA 1.301 55.208 54.000 -0.154 0.000 0.829 597 D CB -0.169 40.153 40.800 -0.796 0.000 0.961 597 D HN 0.361 nan 8.370 nan 0.000 0.460 598 Y N -0.478 119.773 120.300 -0.082 0.000 2.397 598 Y HA 0.000 4.553 4.550 0.004 0.000 0.292 598 Y C 2.320 178.281 175.900 0.103 0.000 1.115 598 Y CA 0.077 58.206 58.100 0.048 0.000 1.208 598 Y CB 0.420 38.871 38.460 -0.015 0.000 1.046 598 Y HN 0.018 nan 8.280 nan 0.000 0.552 599 C N -0.909 118.510 119.300 0.200 0.000 3.019 599 C HA 0.148 4.611 4.460 0.004 0.000 0.295 599 C C 0.268 175.308 174.990 0.082 0.000 1.256 599 C CA -0.701 58.395 59.018 0.131 0.000 1.706 599 C CB -0.654 27.136 27.740 0.084 0.000 2.153 599 C HN 0.242 nan 8.230 nan 0.000 0.618 600 D N 1.720 122.161 120.400 0.069 0.000 2.525 600 D HA -0.025 4.618 4.640 0.004 0.000 0.235 600 D C 0.827 177.167 176.300 0.066 0.000 1.137 600 D CA 0.627 54.654 54.000 0.046 0.000 0.868 600 D CB 0.313 41.139 40.800 0.043 0.000 1.180 600 D HN 0.398 nan 8.370 nan 0.000 0.465 601 N N 0.066 118.793 118.700 0.044 0.000 2.223 601 N HA -0.131 4.611 4.740 0.004 0.000 0.185 601 N C 0.985 176.523 175.510 0.046 0.000 1.016 601 N CA 0.720 53.799 53.050 0.048 0.000 0.863 601 N CB 0.141 38.649 38.487 0.035 0.000 0.983 601 N HN 0.136 nan 8.380 nan 0.000 0.429 602 S N -0.224 115.501 115.700 0.042 0.000 2.593 602 S HA 0.188 4.661 4.470 0.004 0.000 0.217 602 S C 0.832 175.457 174.600 0.042 0.000 0.966 602 S CA 0.130 58.352 58.200 0.036 0.000 0.914 602 S CB 0.283 63.503 63.200 0.033 0.000 0.776 602 S HN 0.203 nan 8.310 nan 0.000 0.523 603 R N -0.116 120.426 120.500 0.070 0.000 2.893 603 R HA 0.372 4.715 4.340 0.004 0.000 0.159 603 R C 0.854 177.203 176.300 0.082 0.000 1.366 603 R CA -0.513 55.648 56.100 0.101 0.000 0.929 603 R CB -0.990 29.428 30.300 0.196 0.000 1.796 603 R HN 0.165 nan 8.270 nan 0.000 0.464 604 Y N 1.529 121.950 120.300 0.202 0.000 2.352 604 Y HA -0.063 4.490 4.550 0.004 0.000 0.292 604 Y C 0.770 176.744 175.900 0.123 0.000 1.136 604 Y CA 1.430 59.642 58.100 0.187 0.000 1.227 604 Y CB -0.167 38.470 38.460 0.295 0.000 0.991 604 Y HN 0.560 nan 8.280 nan 0.000 0.545 605 N N 0.817 119.669 118.700 0.253 0.000 2.727 605 N HA -0.215 4.527 4.740 0.004 0.000 0.251 605 N C 0.435 176.036 175.510 0.152 0.000 1.040 605 N CA 0.372 53.520 53.050 0.163 0.000 0.712 605 N CB -1.066 37.485 38.487 0.108 0.000 0.912 605 N HN 0.623 nan 8.380 nan 0.000 0.545 606 I N -2.818 117.850 120.570 0.162 0.000 3.793 606 I HA 0.061 4.233 4.170 0.004 0.000 0.315 606 I C 1.835 178.027 176.117 0.124 0.000 1.275 606 I CA -0.332 61.032 61.300 0.108 0.000 1.214 606 I CB -0.049 37.970 38.000 0.032 0.000 1.018 606 I HN 0.188 nan 8.210 nan 0.000 0.439 607 L N 1.211 122.532 121.223 0.163 0.000 2.013 607 L HA -0.195 4.148 4.340 0.004 0.000 0.212 607 L C 2.747 179.800 176.870 0.304 0.000 1.073 607 L CA 1.817 56.788 54.840 0.218 0.000 0.753 607 L CB -0.516 41.648 42.059 0.176 0.000 0.890 607 L HN 0.363 nan 8.230 nan 0.000 0.432 608 E N -0.373 119.991 120.200 0.274 0.000 2.038 608 E HA -0.294 4.059 4.350 0.004 0.000 0.195 608 E C 2.084 178.702 176.600 0.030 0.000 1.000 608 E CA 1.444 57.947 56.400 0.173 0.000 0.803 608 E CB -0.116 29.642 29.700 0.098 0.000 0.750 608 E HN 0.455 nan 8.360 nan 0.000 0.448 609 E N 0.477 120.687 120.200 0.016 0.000 2.085 609 E HA -0.189 4.163 4.350 0.004 0.000 0.194 609 E C 2.179 178.728 176.600 -0.084 0.000 0.994 609 E CA 1.214 57.581 56.400 -0.055 0.000 0.801 609 E CB 0.160 29.831 29.700 -0.048 0.000 0.743 609 E HN 0.042 nan 8.360 nan 0.000 0.453 610 V N 0.942 120.859 119.914 0.006 0.000 2.358 610 V HA -0.243 3.880 4.120 0.004 0.000 0.246 610 V C 2.394 178.512 176.094 0.040 0.000 1.047 610 V CA 1.733 64.073 62.300 0.066 0.000 1.035 610 V CB -0.662 31.292 31.823 0.219 0.000 0.658 610 V HN 0.384 nan 8.190 nan 0.000 0.452 611 A N -0.320 122.553 122.820 0.089 0.000 1.930 611 A HA -0.205 4.117 4.320 0.004 0.000 0.217 611 A C 2.281 179.787 177.584 -0.131 0.000 1.175 611 A CA 1.747 53.826 52.037 0.069 0.000 0.627 611 A CB -0.378 18.764 19.000 0.238 0.000 0.815 611 A HN 0.542 nan 8.150 nan 0.000 0.443 612 K N -0.139 120.139 120.400 -0.203 0.000 2.009 612 K HA -0.145 4.177 4.320 0.004 0.000 0.210 612 K C 1.923 178.316 176.600 -0.346 0.000 1.049 612 K CA 1.470 57.598 56.287 -0.264 0.000 0.929 612 K CB -0.165 32.188 32.500 -0.244 0.000 0.714 612 K HN 0.192 nan 8.250 nan 0.000 0.440 613 K N 0.624 120.726 120.400 -0.495 0.000 2.152 613 K HA -0.083 4.239 4.320 0.004 0.000 0.206 613 K C 1.858 177.937 176.600 -0.868 0.000 1.048 613 K CA 1.353 57.086 56.287 -0.923 0.000 0.933 613 K CB -0.162 31.360 32.500 -1.631 0.000 0.721 613 K HN 0.287 nan 8.250 nan 0.000 0.447 614 M N 0.359 119.686 119.600 -0.455 0.000 2.618 614 M HA -0.055 4.427 4.480 0.004 0.000 0.240 614 M C -0.244 175.954 176.300 -0.170 0.000 1.123 614 M CA 0.298 55.464 55.300 -0.222 0.000 1.060 614 M CB -0.242 32.337 32.600 -0.036 0.000 1.535 614 M HN 0.038 nan 8.290 nan 0.000 0.507 615 D N 1.324 121.596 120.400 -0.213 0.000 2.772 615 D HA -0.161 4.481 4.640 0.004 0.000 0.233 615 D C -0.702 175.536 176.300 -0.103 0.000 1.143 615 D CA 0.448 54.353 54.000 -0.159 0.000 0.700 615 D CB -0.913 39.808 40.800 -0.132 0.000 1.076 615 D HN 0.319 nan 8.370 nan 0.000 0.430 616 L N -0.034 121.136 121.223 -0.088 0.000 2.464 616 L HA 0.211 4.554 4.340 0.004 0.000 0.264 616 L C 1.048 177.859 176.870 -0.097 0.000 1.199 616 L CA -0.381 54.442 54.840 -0.028 0.000 0.818 616 L CB 0.363 42.472 42.059 0.083 0.000 1.102 616 L HN 0.086 nan 8.230 nan 0.000 0.473 617 D N 2.154 122.531 120.400 -0.039 0.000 2.344 617 D HA 0.109 4.751 4.640 0.004 0.000 0.253 617 D C 0.356 176.555 176.300 -0.169 0.000 1.255 617 D CA 0.308 54.264 54.000 -0.074 0.000 0.894 617 D CB 0.908 41.708 40.800 0.001 0.000 1.067 617 D HN 0.367 nan 8.370 nan 0.000 0.492 618 M N 2.797 122.168 119.600 -0.382 0.000 2.371 618 M HA 0.164 4.646 4.480 0.004 0.000 0.246 618 M C 1.739 177.835 176.300 -0.341 0.000 1.103 618 M CA -0.199 54.627 55.300 -0.791 0.000 1.010 618 M CB 0.571 32.547 32.600 -1.040 0.000 1.457 618 M HN 0.223 nan 8.290 nan 0.000 0.486 619 R N 1.893 122.306 120.500 -0.145 0.000 2.120 619 R HA -0.056 4.287 4.340 0.004 0.000 0.234 619 R C 0.168 176.493 176.300 0.042 0.000 1.123 619 R CA 0.999 57.071 56.100 -0.047 0.000 0.975 619 R CB 0.055 30.334 30.300 -0.035 0.000 0.866 619 R HN 0.347 nan 8.270 nan 0.000 0.446 620 K N -1.208 119.259 120.400 0.111 0.000 2.464 620 K HA 0.212 4.535 4.320 0.004 0.000 0.253 620 K C 0.410 177.171 176.600 0.269 0.000 0.933 620 K CA -0.395 55.986 56.287 0.156 0.000 0.801 620 K CB 1.830 34.388 32.500 0.096 0.000 1.271 620 K HN -0.162 nan 8.250 nan 0.000 0.430 621 T N -1.741 112.938 114.554 0.210 0.000 2.803 621 T HA -0.219 4.134 4.350 0.004 0.000 0.269 621 T C 1.782 176.521 174.700 0.065 0.000 1.052 621 T CA 1.815 63.989 62.100 0.124 0.000 1.136 621 T CB -0.552 68.336 68.868 0.033 0.000 0.864 621 T HN 0.660 nan 8.240 nan 0.000 0.467 622 S N 1.819 117.565 115.700 0.078 0.000 2.555 622 S HA -0.030 4.442 4.470 0.004 0.000 0.230 622 S C 2.112 176.754 174.600 0.070 0.000 0.978 622 S CA 0.748 58.979 58.200 0.052 0.000 0.934 622 S CB -0.790 62.436 63.200 0.044 0.000 0.766 622 S HN 0.784 nan 8.310 nan 0.000 0.533 623 S N 1.895 117.670 115.700 0.125 0.000 2.522 623 S HA 0.161 4.633 4.470 0.004 0.000 0.227 623 S C 1.033 175.711 174.600 0.129 0.000 0.986 623 S CA 0.311 58.596 58.200 0.143 0.000 0.929 623 S CB -1.026 62.297 63.200 0.205 0.000 0.769 623 S HN 0.660 nan 8.310 nan 0.000 0.529 624 L N 0.605 121.866 121.223 0.063 0.000 3.843 624 L HA -0.186 4.157 4.340 0.004 0.000 0.411 624 L C 1.685 178.557 176.870 0.004 0.000 1.205 624 L CA 0.777 55.598 54.840 -0.032 0.000 0.945 624 L CB -2.705 39.349 42.059 -0.008 0.000 1.929 624 L HN 0.753 nan 8.230 nan 0.000 0.934 625 W N 0.284 121.600 121.300 0.026 0.000 2.342 625 W HA -0.187 4.475 4.660 0.004 0.000 0.297 625 W C 1.745 178.287 176.519 0.038 0.000 1.213 625 W CA 1.413 58.776 57.345 0.029 0.000 1.251 625 W CB -0.695 28.774 29.460 0.016 0.000 1.136 625 W HN 0.275 nan 8.180 nan 0.000 0.526 626 K N 1.029 120.943 120.400 -0.811 0.000 2.057 626 K HA -0.170 4.152 4.320 0.004 0.000 0.207 626 K C 1.548 178.012 176.600 -0.227 0.000 1.049 626 K CA 2.422 58.291 56.287 -0.696 0.000 0.931 626 K CB -0.337 31.609 32.500 -0.923 0.000 0.714 626 K HN 0.073 nan 8.250 nan 0.000 0.440 627 D N 0.376 120.667 120.400 -0.181 0.000 2.144 627 D HA -0.141 4.501 4.640 0.004 0.000 0.200 627 D C 1.956 178.265 176.300 0.015 0.000 0.978 627 D CA 0.975 54.932 54.000 -0.071 0.000 0.833 627 D CB 0.045 40.808 40.800 -0.062 0.000 0.961 627 D HN 0.194 nan 8.370 nan 0.000 0.470 628 Q N 0.159 119.994 119.800 0.059 0.000 2.050 628 Q HA -0.084 4.258 4.340 0.004 0.000 0.202 628 Q C 2.302 178.404 176.000 0.170 0.000 0.980 628 Q CA 1.349 57.227 55.803 0.125 0.000 0.840 628 Q CB -0.177 28.656 28.738 0.159 0.000 0.898 628 Q HN 0.310 nan 8.270 nan 0.000 0.424 629 A N 0.643 123.581 122.820 0.197 0.000 1.972 629 A HA -0.165 4.158 4.320 0.004 0.000 0.219 629 A C 1.994 179.705 177.584 0.211 0.000 1.169 629 A CA 0.980 53.164 52.037 0.246 0.000 0.635 629 A CB -0.496 18.676 19.000 0.287 0.000 0.810 629 A HN 0.355 nan 8.150 nan 0.000 0.446 630 L N -0.107 121.193 121.223 0.127 0.000 2.027 630 L HA -0.092 4.251 4.340 0.004 0.000 0.206 630 L C 2.352 179.280 176.870 0.097 0.000 1.074 630 L CA 1.944 56.839 54.840 0.091 0.000 0.745 630 L CB -0.548 41.520 42.059 0.014 0.000 0.898 630 L HN 0.137 nan 8.230 nan 0.000 0.433 631 V N -0.014 119.957 119.914 0.094 0.000 2.407 631 V HA -0.233 3.889 4.120 0.004 0.000 0.248 631 V C 2.667 178.837 176.094 0.127 0.000 1.055 631 V CA 1.763 64.121 62.300 0.097 0.000 1.049 631 V CB -0.785 31.096 31.823 0.096 0.000 0.662 631 V HN 0.464 nan 8.190 nan 0.000 0.455 632 E N 0.000 120.314 120.200 0.189 0.000 2.072 632 E HA -0.138 4.215 4.350 0.004 0.000 0.191 632 E C 2.140 178.854 176.600 0.191 0.000 0.985 632 E CA 1.233 57.780 56.400 0.244 0.000 0.801 632 E CB -0.323 29.587 29.700 0.349 0.000 0.750 632 E HN 0.585 nan 8.360 nan 0.000 0.452 633 I N 1.687 122.400 120.570 0.239 0.000 2.286 633 I HA -0.251 3.922 4.170 0.004 0.000 0.248 633 I C 2.073 178.257 176.117 0.111 0.000 1.115 633 I CA 0.860 62.318 61.300 0.263 0.000 1.392 633 I CB -0.224 38.001 38.000 0.374 0.000 1.065 633 I HN 0.059 nan 8.210 nan 0.000 0.418 634 N N 0.660 119.404 118.700 0.073 0.000 2.270 634 N HA -0.044 4.698 4.740 0.004 0.000 0.181 634 N C 2.000 177.503 175.510 -0.011 0.000 1.016 634 N CA 1.169 54.225 53.050 0.012 0.000 0.870 634 N CB 0.041 38.530 38.487 0.004 0.000 0.979 634 N HN 0.339 nan 8.380 nan 0.000 0.431 635 I N 1.557 122.114 120.570 -0.021 0.000 2.163 635 I HA -0.259 3.913 4.170 0.004 0.000 0.243 635 I C 2.502 178.517 176.117 -0.170 0.000 1.085 635 I CA 1.008 62.243 61.300 -0.107 0.000 1.347 635 I CB -0.323 37.567 38.000 -0.184 0.000 1.044 635 I HN 0.048 nan 8.210 nan 0.000 0.408 636 A N 0.334 123.018 122.820 -0.225 0.000 1.908 636 A HA -0.180 4.143 4.320 0.004 0.000 0.218 636 A C 2.453 180.011 177.584 -0.044 0.000 1.181 636 A CA 1.982 53.849 52.037 -0.282 0.000 0.627 636 A CB -1.047 17.495 19.000 -0.763 0.000 0.818 636 A HN 0.251 nan 8.150 nan 0.000 0.445 637 V N -0.091 119.816 119.914 -0.012 0.000 2.295 637 V HA -0.259 3.863 4.120 0.004 0.000 0.246 637 V C 2.597 178.706 176.094 0.026 0.000 1.049 637 V CA 2.063 64.378 62.300 0.024 0.000 1.024 637 V CB -0.707 31.040 31.823 -0.126 0.000 0.648 637 V HN 0.572 nan 8.190 nan 0.000 0.447 638 L N -1.385 119.826 121.223 -0.020 0.000 2.027 638 L HA -0.204 4.139 4.340 0.004 0.000 0.206 638 L C 2.496 179.413 176.870 0.079 0.000 1.074 638 L CA 2.073 56.914 54.840 0.003 0.000 0.745 638 L CB -0.778 41.277 42.059 -0.006 0.000 0.898 638 L HN 0.416 nan 8.230 nan 0.000 0.433 639 Y N 0.635 120.894 120.300 -0.069 0.000 2.165 639 Y HA -0.309 4.244 4.550 0.004 0.000 0.286 639 Y C 2.704 178.594 175.900 -0.016 0.000 1.155 639 Y CA 1.863 59.913 58.100 -0.084 0.000 1.164 639 Y CB -0.269 38.074 38.460 -0.195 0.000 0.978 639 Y HN 0.090 nan 8.280 nan 0.000 0.513 640 S N 0.039 115.725 115.700 -0.022 0.000 2.355 640 S HA -0.135 4.337 4.470 0.004 0.000 0.222 640 S C 1.744 176.321 174.600 -0.038 0.000 1.031 640 S CA 1.300 59.453 58.200 -0.077 0.000 0.993 640 S CB -0.729 62.533 63.200 0.102 0.000 0.859 640 S HN 0.425 nan 8.310 nan 0.000 0.453 641 F N 2.132 122.023 119.950 -0.099 0.000 2.095 641 F HA -0.135 4.395 4.527 0.004 0.000 0.298 641 F C 2.691 178.430 175.800 -0.101 0.000 1.104 641 F CA 1.244 59.205 58.000 -0.065 0.000 1.232 641 F CB -0.806 38.182 39.000 -0.019 0.000 0.987 641 F HN 0.211 nan 8.300 nan 0.000 0.475 642 Q N -0.587 119.245 119.800 0.054 0.000 2.084 642 Q HA -0.169 4.173 4.340 0.004 0.000 0.202 642 Q C 2.342 178.264 176.000 -0.130 0.000 0.978 642 Q CA 1.898 57.677 55.803 -0.039 0.000 0.844 642 Q CB -0.412 28.304 28.738 -0.036 0.000 0.898 642 Q HN 0.274 nan 8.270 nan 0.000 0.426 643 S N 1.034 116.577 115.700 -0.261 0.000 2.399 643 S HA -0.123 4.349 4.470 0.004 0.000 0.231 643 S C 0.912 175.399 174.600 -0.188 0.000 1.022 643 S CA 1.282 59.306 58.200 -0.294 0.000 0.983 643 S CB -0.083 62.809 63.200 -0.515 0.000 0.803 643 S HN 0.328 nan 8.310 nan 0.000 0.480 644 D N 0.484 120.780 120.400 -0.173 0.000 2.328 644 D HA 0.168 4.811 4.640 0.004 0.000 0.221 644 D C 0.040 176.271 176.300 -0.115 0.000 1.072 644 D CA 0.100 54.013 54.000 -0.144 0.000 0.850 644 D CB 0.003 40.696 40.800 -0.178 0.000 0.922 644 D HN 0.275 nan 8.370 nan 0.000 0.516 645 K N -0.422 119.922 120.400 -0.094 0.000 3.117 645 K HA -0.132 4.190 4.320 0.004 0.000 0.269 645 K C -0.785 175.780 176.600 -0.058 0.000 1.098 645 K CA 0.111 56.357 56.287 -0.069 0.000 0.785 645 K CB -1.662 30.798 32.500 -0.067 0.000 1.242 645 K HN 0.031 nan 8.250 nan 0.000 0.491 646 V N 1.434 121.322 119.914 -0.044 0.000 2.398 646 V HA 0.125 4.247 4.120 0.004 0.000 0.286 646 V C 0.818 176.990 176.094 0.130 0.000 1.026 646 V CA -0.606 61.695 62.300 0.002 0.000 0.868 646 V CB 1.786 33.522 31.823 -0.145 0.000 0.982 646 V HN 0.212 nan 8.190 nan 0.000 0.443 647 T N 6.694 121.288 114.554 0.066 0.000 2.905 647 T HA 0.357 4.709 4.350 0.004 0.000 0.299 647 T C -0.235 174.558 174.700 0.155 0.000 1.024 647 T CA 0.906 62.983 62.100 -0.039 0.000 1.151 647 T CB 0.041 68.731 68.868 -0.297 0.000 0.987 647 T HN 0.560 nan 8.240 nan 0.000 0.535 648 I N 2.599 123.211 120.570 0.069 0.000 3.004 648 I HA 0.664 4.836 4.170 0.004 0.000 0.305 648 I C -1.448 174.718 176.117 0.081 0.000 1.312 648 I CA -0.996 60.378 61.300 0.124 0.000 0.992 648 I CB 2.039 40.046 38.000 0.012 0.000 1.282 648 I HN 0.429 nan 8.210 nan 0.000 0.449 649 V N 4.844 124.860 119.914 0.171 0.000 2.656 649 V HA 0.497 4.620 4.120 0.004 0.000 0.307 649 V C -1.168 174.982 176.094 0.095 0.000 1.051 649 V CA -0.298 62.094 62.300 0.154 0.000 0.893 649 V CB 2.187 34.183 31.823 0.287 0.000 0.999 649 V HN 0.885 nan 8.190 nan 0.000 0.426 650 D N 3.709 124.141 120.400 0.053 0.000 2.354 650 D HA 0.211 4.853 4.640 0.004 0.000 0.247 650 D C 1.215 177.510 176.300 -0.009 0.000 1.138 650 D CA 0.081 54.090 54.000 0.016 0.000 0.958 650 D CB 0.486 41.264 40.800 -0.036 0.000 1.144 650 D HN 0.722 nan 8.370 nan 0.000 0.458 651 H N -0.391 118.607 119.070 -0.120 0.000 2.457 651 H HA -0.108 4.451 4.556 0.004 0.000 0.294 651 H C 0.977 176.192 175.328 -0.187 0.000 1.064 651 H CA 1.134 57.076 56.048 -0.177 0.000 1.330 651 H CB -0.517 29.091 29.762 -0.257 0.000 1.395 651 H HN 0.501 nan 8.280 nan 0.000 0.541 652 H N 0.851 119.733 119.070 -0.315 0.000 2.326 652 H HA -0.076 4.482 4.556 0.004 0.000 0.301 652 H C 2.464 177.774 175.328 -0.030 0.000 1.081 652 H CA 1.516 57.472 56.048 -0.153 0.000 1.334 652 H CB -0.193 29.445 29.762 -0.206 0.000 1.385 652 H HN 0.403 nan 8.280 nan 0.000 0.504 653 S N 0.499 116.251 115.700 0.087 0.000 2.368 653 S HA -0.071 4.401 4.470 0.004 0.000 0.224 653 S C 2.399 177.069 174.600 0.117 0.000 1.029 653 S CA 1.015 59.271 58.200 0.093 0.000 0.988 653 S CB -0.255 62.989 63.200 0.075 0.000 0.838 653 S HN 0.453 nan 8.310 nan 0.000 0.462 654 A N 0.891 123.781 122.820 0.115 0.000 1.930 654 A HA -0.054 4.269 4.320 0.004 0.000 0.217 654 A C 2.450 180.136 177.584 0.170 0.000 1.175 654 A CA 2.258 54.386 52.037 0.150 0.000 0.627 654 A CB -1.501 17.580 19.000 0.135 0.000 0.815 654 A HN 0.782 nan 8.150 nan 0.000 0.443 655 T N -2.252 112.386 114.554 0.140 0.000 2.857 655 T HA -0.101 4.251 4.350 0.004 0.000 0.266 655 T C 1.758 176.590 174.700 0.219 0.000 1.048 655 T CA 1.317 63.520 62.100 0.172 0.000 1.139 655 T CB -0.317 68.618 68.868 0.112 0.000 0.874 655 T HN 0.602 nan 8.240 nan 0.000 0.455 656 E N 1.255 121.557 120.200 0.171 0.000 2.058 656 E HA -0.158 4.194 4.350 0.004 0.000 0.194 656 E C 2.337 179.028 176.600 0.151 0.000 0.997 656 E CA 1.421 57.910 56.400 0.148 0.000 0.801 656 E CB -0.279 29.489 29.700 0.115 0.000 0.746 656 E HN 0.525 nan 8.360 nan 0.000 0.450 657 S N 0.152 115.949 115.700 0.162 0.000 2.370 657 S HA -0.168 4.304 4.470 0.004 0.000 0.226 657 S C 1.512 176.232 174.600 0.200 0.000 1.033 657 S CA 1.203 59.499 58.200 0.161 0.000 1.011 657 S CB -0.476 62.823 63.200 0.164 0.000 0.852 657 S HN 0.389 nan 8.310 nan 0.000 0.457 658 F N 2.230 122.253 119.950 0.121 0.000 2.134 658 F HA -0.118 4.411 4.527 0.004 0.000 0.299 658 F C 1.861 177.758 175.800 0.163 0.000 1.097 658 F CA 1.062 59.154 58.000 0.154 0.000 1.264 658 F CB -0.219 38.855 39.000 0.122 0.000 1.001 658 F HN 0.098 nan 8.300 nan 0.000 0.479 659 I N 0.631 121.278 120.570 0.128 0.000 2.179 659 I HA -0.287 3.886 4.170 0.004 0.000 0.242 659 I C 2.243 178.332 176.117 -0.048 0.000 1.088 659 I CA 1.511 62.829 61.300 0.030 0.000 1.357 659 I CB -1.309 36.761 38.000 0.117 0.000 1.051 659 I HN 0.192 nan 8.210 nan 0.000 0.409 660 K N -0.361 120.046 120.400 0.012 0.000 2.063 660 K HA -0.268 4.054 4.320 0.004 0.000 0.208 660 K C 2.193 178.787 176.600 -0.010 0.000 1.048 660 K CA 1.782 58.075 56.287 0.010 0.000 0.928 660 K CB -0.456 32.072 32.500 0.045 0.000 0.713 660 K HN 0.331 nan 8.250 nan 0.000 0.442 661 H N 0.778 119.770 119.070 -0.130 0.000 2.353 661 H HA -0.063 4.496 4.556 0.004 0.000 0.300 661 H C 2.004 177.200 175.328 -0.220 0.000 1.090 661 H CA 1.964 57.915 56.048 -0.162 0.000 1.327 661 H CB -0.026 29.623 29.762 -0.189 0.000 1.383 661 H HN 0.094 nan 8.280 nan 0.000 0.508 662 M N -0.021 119.282 119.600 -0.494 0.000 2.132 662 M HA -0.139 4.343 4.480 0.004 0.000 0.263 662 M C 1.912 178.146 176.300 -0.110 0.000 1.065 662 M CA 1.925 56.971 55.300 -0.422 0.000 1.122 662 M CB 0.012 32.361 32.600 -0.420 0.000 1.365 662 M HN 0.424 nan 8.290 nan 0.000 0.411 663 E N 0.147 120.281 120.200 -0.109 0.000 2.058 663 E HA -0.257 4.096 4.350 0.004 0.000 0.194 663 E C 1.695 178.291 176.600 -0.006 0.000 0.997 663 E CA 1.664 58.036 56.400 -0.047 0.000 0.801 663 E CB -0.357 29.311 29.700 -0.054 0.000 0.746 663 E HN 0.544 nan 8.360 nan 0.000 0.450 664 N N 0.813 119.485 118.700 -0.048 0.000 2.069 664 N HA -0.197 4.545 4.740 0.004 0.000 0.191 664 N C 1.688 177.168 175.510 -0.049 0.000 1.031 664 N CA 1.304 54.336 53.050 -0.031 0.000 0.852 664 N CB 0.049 38.529 38.487 -0.011 0.000 1.018 664 N HN 0.075 nan 8.380 nan 0.000 0.423 665 E N -0.540 119.561 120.200 -0.165 0.000 2.085 665 E HA -0.208 4.144 4.350 0.004 0.000 0.194 665 E C 1.865 178.400 176.600 -0.109 0.000 0.994 665 E CA 1.026 57.306 56.400 -0.200 0.000 0.801 665 E CB -0.476 28.972 29.700 -0.420 0.000 0.743 665 E HN 0.569 nan 8.360 nan 0.000 0.453 666 Y N 0.948 121.177 120.300 -0.118 0.000 2.145 666 Y HA -0.182 4.371 4.550 0.004 0.000 0.286 666 Y C 2.691 178.573 175.900 -0.028 0.000 1.145 666 Y CA 1.595 59.666 58.100 -0.048 0.000 1.148 666 Y CB -0.193 38.248 38.460 -0.030 0.000 0.981 666 Y HN -0.036 nan 8.280 nan 0.000 0.507 667 R N -0.752 119.815 120.500 0.112 0.000 2.070 667 R HA -0.168 4.175 4.340 0.004 0.000 0.233 667 R C 2.522 178.838 176.300 0.026 0.000 1.137 667 R CA 1.852 57.987 56.100 0.059 0.000 0.945 667 R CB -0.977 29.346 30.300 0.037 0.000 0.845 667 R HN 0.576 nan 8.270 nan 0.000 0.430 668 C N -1.078 118.228 119.300 0.010 0.000 2.485 668 C HA 0.237 4.699 4.460 0.004 0.000 0.277 668 C C 2.204 177.186 174.990 -0.013 0.000 1.376 668 C CA 0.096 59.117 59.018 0.006 0.000 1.759 668 C CB -0.319 27.434 27.740 0.022 0.000 1.970 668 C HN 0.338 nan 8.230 nan 0.000 0.509 669 R N 0.079 120.551 120.500 -0.047 0.000 2.373 669 R HA 0.295 4.638 4.340 0.004 0.000 0.221 669 R C 1.641 177.883 176.300 -0.096 0.000 0.893 669 R CA 0.854 56.909 56.100 -0.075 0.000 1.049 669 R CB 0.339 30.566 30.300 -0.121 0.000 1.119 669 R HN 0.675 nan 8.270 nan 0.000 0.535 670 G N -0.102 108.642 108.800 -0.094 0.000 2.157 670 G HA2 -0.184 3.778 3.960 0.004 0.000 0.248 670 G HA3 -0.184 3.778 3.960 0.004 0.000 0.248 670 G C 0.131 174.883 174.900 -0.246 0.000 0.979 670 G CA 0.069 45.114 45.100 -0.092 0.000 0.650 670 G HN 0.776 nan 8.290 nan 0.000 0.529 671 G N -2.369 106.141 108.800 -0.483 0.000 2.321 671 G HA2 0.537 4.499 3.960 0.004 0.000 0.298 671 G HA3 0.537 4.499 3.960 0.004 0.000 0.298 671 G C -0.932 173.584 174.900 -0.640 0.000 1.385 671 G CA 0.348 44.904 45.100 -0.907 0.000 0.856 671 G HN 1.832 nan 8.290 nan 0.000 0.584 672 C N 2.314 121.276 119.300 -0.564 0.000 2.789 672 C HA 0.722 5.184 4.460 0.004 0.000 0.367 672 C C -2.559 172.332 174.990 -0.164 0.000 1.062 672 C CA -1.260 57.611 59.018 -0.246 0.000 1.297 672 C CB 1.053 28.693 27.740 -0.167 0.000 1.794 672 C HN 0.672 nan 8.230 nan 0.000 0.474 673 P HA 0.460 nan 4.420 nan 0.000 0.276 673 P C -0.718 176.487 177.300 -0.158 0.000 1.235 673 P CA 0.428 63.157 63.100 -0.620 0.000 0.772 673 P CB 1.296 32.411 31.700 -0.975 0.000 0.871 674 A N 2.240 125.041 122.820 -0.031 0.000 2.488 674 A HA 0.454 4.776 4.320 0.004 0.000 0.298 674 A C -1.263 176.392 177.584 0.119 0.000 1.044 674 A CA -0.508 51.605 52.037 0.127 0.000 0.693 674 A CB 1.332 20.536 19.000 0.341 0.000 1.272 674 A HN 0.445 nan 8.150 nan 0.000 0.402 675 D N 1.824 122.286 120.400 0.103 0.000 2.454 675 D HA 0.164 4.806 4.640 0.004 0.000 0.225 675 D C 0.650 177.105 176.300 0.259 0.000 1.081 675 D CA -0.497 53.597 54.000 0.156 0.000 0.864 675 D CB 0.449 41.288 40.800 0.066 0.000 1.040 675 D HN 0.605 nan 8.370 nan 0.000 0.517 676 W N 3.997 125.348 121.300 0.084 0.000 2.363 676 W HA -0.209 4.453 4.660 0.004 0.000 0.296 676 W C 1.599 178.161 176.519 0.073 0.000 1.212 676 W CA 0.913 58.292 57.345 0.057 0.000 1.260 676 W CB 0.148 29.620 29.460 0.020 0.000 1.131 676 W HN 0.292 nan 8.180 nan 0.000 0.530 677 V N -0.162 120.082 119.914 0.551 0.000 2.380 677 V HA -0.323 3.799 4.120 0.004 0.000 0.251 677 V C 1.535 177.747 176.094 0.196 0.000 1.063 677 V CA 2.159 64.713 62.300 0.424 0.000 1.055 677 V CB -0.867 31.202 31.823 0.410 0.000 0.657 677 V HN 0.318 nan 8.190 nan 0.000 0.455 678 W N -1.559 119.753 121.300 0.020 0.000 2.630 678 W HA 0.216 4.878 4.660 0.004 0.000 0.271 678 W C 2.194 178.629 176.519 -0.139 0.000 1.244 678 W CA -0.030 57.291 57.345 -0.040 0.000 1.353 678 W CB -0.195 29.263 29.460 -0.002 0.000 1.080 678 W HN 0.067 nan 8.180 nan 0.000 0.594 679 I N 0.017 120.578 120.570 -0.015 0.000 2.252 679 I HA -0.100 4.073 4.170 0.004 0.000 0.245 679 I C 0.699 176.631 176.117 -0.309 0.000 1.102 679 I CA 0.830 61.986 61.300 -0.238 0.000 1.385 679 I CB -1.566 36.203 38.000 -0.386 0.000 1.064 679 I HN -0.410 nan 8.210 nan 0.000 0.414 680 V N 4.046 123.682 119.914 -0.462 0.000 2.493 680 V HA 0.020 4.142 4.120 0.004 0.000 0.292 680 V C -1.850 174.075 176.094 -0.281 0.000 1.016 680 V CA -0.820 61.187 62.300 -0.488 0.000 1.097 680 V CB -0.155 31.113 31.823 -0.924 0.000 0.947 680 V HN 0.139 nan 8.190 nan 0.000 0.479 681 P HA 0.148 nan 4.420 nan 0.000 0.270 681 P C -1.885 175.296 177.300 -0.198 0.000 1.223 681 P CA -1.118 61.867 63.100 -0.191 0.000 0.785 681 P CB 0.098 31.689 31.700 -0.183 0.000 0.923 682 P HA 0.036 nan 4.420 nan 0.000 0.245 682 P C -0.026 177.168 177.300 -0.177 0.000 1.212 682 P CA 1.014 64.006 63.100 -0.181 0.000 0.774 682 P CB 0.063 31.653 31.700 -0.184 0.000 0.999 683 M N -4.592 114.867 119.600 -0.236 0.000 2.619 683 M HA 0.558 5.041 4.480 0.004 0.000 0.297 683 M C -0.156 176.037 176.300 -0.179 0.000 1.229 683 M CA -0.677 54.501 55.300 -0.204 0.000 0.860 683 M CB 2.049 34.509 32.600 -0.232 0.000 1.741 683 M HN -0.382 nan 8.290 nan 0.000 0.462 684 S N 0.619 116.265 115.700 -0.090 0.000 3.587 684 S HA -0.175 4.298 4.470 0.004 0.000 0.337 684 S C 1.136 175.713 174.600 -0.037 0.000 1.119 684 S CA 0.861 59.048 58.200 -0.022 0.000 0.976 684 S CB -1.924 61.333 63.200 0.095 0.000 0.922 684 S HN 1.238 nan 8.310 nan 0.000 0.503 685 G N 2.263 111.014 108.800 -0.081 0.000 2.766 685 G HA2 -0.390 3.572 3.960 0.004 0.000 0.222 685 G HA3 -0.390 3.572 3.960 0.004 0.000 0.222 685 G C 1.437 176.224 174.900 -0.188 0.000 1.225 685 G CA 1.840 46.900 45.100 -0.067 0.000 0.784 685 G HN 1.383 nan 8.290 nan 0.000 0.631 686 S N 0.712 116.043 115.700 -0.616 0.000 2.561 686 S HA 0.068 4.541 4.470 0.004 0.000 0.225 686 S C 2.127 176.700 174.600 -0.044 0.000 0.977 686 S CA 0.916 58.620 58.200 -0.827 0.000 0.926 686 S CB -0.353 62.063 63.200 -1.306 0.000 0.769 686 S HN 0.825 nan 8.310 nan 0.000 0.533 687 I N 0.771 121.351 120.570 0.016 0.000 3.684 687 I HA 0.198 4.370 4.170 0.004 0.000 0.304 687 I C 0.416 176.669 176.117 0.226 0.000 1.278 687 I CA -0.092 61.292 61.300 0.140 0.000 1.272 687 I CB -0.637 37.439 38.000 0.126 0.000 1.029 687 I HN 0.243 nan 8.210 nan 0.000 0.458 688 T N -1.570 113.113 114.554 0.214 0.000 2.895 688 T HA 0.480 4.832 4.350 0.004 0.000 0.283 688 T C -1.666 173.207 174.700 0.288 0.000 1.014 688 T CA -1.919 60.317 62.100 0.227 0.000 1.037 688 T CB 1.745 70.695 68.868 0.137 0.000 1.006 688 T HN -0.079 nan 8.240 nan 0.000 0.468 689 P HA -0.023 nan 4.420 nan 0.000 0.229 689 P C 1.772 179.270 177.300 0.330 0.000 1.160 689 P CA 0.606 63.895 63.100 0.315 0.000 0.777 689 P CB -0.327 31.501 31.700 0.212 0.000 0.814 690 V N -3.665 116.388 119.914 0.231 0.000 2.515 690 V HA -0.200 3.922 4.120 0.004 0.000 0.250 690 V C 2.319 178.469 176.094 0.093 0.000 1.058 690 V CA 1.165 63.554 62.300 0.149 0.000 1.064 690 V CB -2.245 29.582 31.823 0.006 0.000 0.675 690 V HN -0.111 nan 8.190 nan 0.000 0.461 691 F N 1.962 121.871 119.950 -0.069 0.000 2.154 691 F HA -0.210 4.319 4.527 0.003 0.000 0.301 691 F C 2.466 178.377 175.800 0.185 0.000 1.087 691 F CA 2.404 60.367 58.000 -0.061 0.000 1.274 691 F CB -0.286 38.565 39.000 -0.248 0.000 1.009 691 F HN 0.301 nan 8.300 nan 0.000 0.485 692 H N -1.287 118.094 119.070 0.518 0.000 2.539 692 H HA 0.105 4.663 4.556 0.004 0.000 0.269 692 H C 0.328 175.896 175.328 0.399 0.000 0.980 692 H CA 0.168 56.483 56.048 0.445 0.000 1.152 692 H CB -0.122 29.885 29.762 0.409 0.000 1.407 692 H HN 0.235 nan 8.280 nan 0.000 0.564 693 Q N 2.092 122.166 119.800 0.457 0.000 2.331 693 Q HA 0.138 4.480 4.340 0.004 0.000 0.257 693 Q C -0.540 175.701 176.000 0.402 0.000 0.957 693 Q CA -0.327 55.699 55.803 0.370 0.000 0.923 693 Q CB 0.668 29.591 28.738 0.308 0.000 1.212 693 Q HN 0.238 nan 8.270 nan 0.000 0.443 694 E N 3.462 123.850 120.200 0.313 0.000 2.392 694 E HA 0.210 4.563 4.350 0.004 0.000 0.264 694 E C -0.485 176.259 176.600 0.240 0.000 1.024 694 E CA 0.398 56.943 56.400 0.242 0.000 0.903 694 E CB 0.735 30.561 29.700 0.211 0.000 0.963 694 E HN 0.599 nan 8.360 nan 0.000 0.432 695 M N 2.332 122.085 119.600 0.254 0.000 2.593 695 M HA 0.441 4.923 4.480 0.004 0.000 0.290 695 M C -1.098 175.336 176.300 0.223 0.000 1.244 695 M CA -0.704 54.763 55.300 0.278 0.000 0.857 695 M CB 1.783 34.594 32.600 0.351 0.000 1.738 695 M HN 0.238 nan 8.290 nan 0.000 0.461 696 L N 1.428 122.799 121.223 0.246 0.000 2.362 696 L HA 0.530 4.872 4.340 0.004 0.000 0.275 696 L C -0.746 176.218 176.870 0.156 0.000 0.998 696 L CA -0.457 54.526 54.840 0.238 0.000 0.820 696 L CB 1.877 44.149 42.059 0.355 0.000 1.270 696 L HN 0.711 nan 8.230 nan 0.000 0.415 697 N N 2.824 121.612 118.700 0.146 0.000 2.392 697 N HA 0.588 5.331 4.740 0.004 0.000 0.283 697 N C -1.767 173.828 175.510 0.141 0.000 1.003 697 N CA -0.376 52.693 53.050 0.032 0.000 0.892 697 N CB 1.470 39.991 38.487 0.057 0.000 1.193 697 N HN 0.497 nan 8.380 nan 0.000 0.487 698 Y N -0.175 120.149 120.300 0.039 0.000 2.656 698 Y HA 0.457 5.009 4.550 0.004 0.000 0.334 698 Y C -1.400 174.507 175.900 0.011 0.000 1.179 698 Y CA -1.330 56.787 58.100 0.029 0.000 1.050 698 Y CB 0.823 39.312 38.460 0.047 0.000 1.308 698 Y HN 0.217 nan 8.280 nan 0.000 0.456 699 R N 2.266 122.878 120.500 0.186 0.000 2.265 699 R HA 0.669 5.012 4.340 0.004 0.000 0.328 699 R C -1.311 175.053 176.300 0.105 0.000 0.969 699 R CA -0.599 55.547 56.100 0.076 0.000 0.832 699 R CB 1.229 31.556 30.300 0.045 0.000 1.139 699 R HN 0.643 nan 8.270 nan 0.000 0.457 700 L N 1.843 123.100 121.223 0.056 0.000 2.330 700 L HA 0.570 4.912 4.340 0.004 0.000 0.271 700 L C 0.414 177.289 176.870 0.010 0.000 1.013 700 L CA -0.902 53.971 54.840 0.056 0.000 0.816 700 L CB 2.233 44.325 42.059 0.055 0.000 1.287 700 L HN 0.646 nan 8.230 nan 0.000 0.435 701 T N -1.135 113.433 114.554 0.024 0.000 2.885 701 T HA 0.596 4.949 4.350 0.004 0.000 0.285 701 T C -2.667 172.071 174.700 0.064 0.000 1.019 701 T CA -2.243 59.864 62.100 0.011 0.000 1.010 701 T CB 1.673 70.550 68.868 0.015 0.000 1.022 701 T HN 0.193 nan 8.240 nan 0.000 0.466 702 P HA 0.294 nan 4.420 nan 0.000 0.269 702 P C -0.529 176.676 177.300 -0.158 0.000 1.217 702 P CA -0.176 62.879 63.100 -0.075 0.000 0.783 702 P CB 0.417 32.062 31.700 -0.092 0.000 0.898 703 S N 0.154 115.708 115.700 -0.244 0.000 2.579 703 S HA 0.649 5.122 4.470 0.004 0.000 0.272 703 S C -1.227 173.129 174.600 -0.407 0.000 1.141 703 S CA -0.851 57.190 58.200 -0.265 0.000 0.843 703 S CB 0.709 63.830 63.200 -0.132 0.000 1.122 703 S HN 0.127 nan 8.310 nan 0.000 0.468 704 F N 1.479 121.347 119.950 -0.136 0.000 2.404 704 F HA 0.577 5.106 4.527 0.004 0.000 0.345 704 F C 0.953 176.620 175.800 -0.222 0.000 1.110 704 F CA -0.236 57.670 58.000 -0.156 0.000 1.130 704 F CB 1.172 40.054 39.000 -0.196 0.000 1.129 704 F HN 0.494 nan 8.300 nan 0.000 0.500 705 E N 2.259 122.448 120.200 -0.019 0.000 2.336 705 E HA 0.273 4.625 4.350 0.004 0.000 0.267 705 E C -1.187 175.294 176.600 -0.198 0.000 0.906 705 E CA -0.933 55.364 56.400 -0.170 0.000 0.781 705 E CB 1.943 31.605 29.700 -0.063 0.000 1.261 705 E HN 0.466 nan 8.360 nan 0.000 0.436 706 Y N 0.910 121.226 120.300 0.028 0.000 2.357 706 Y HA 0.114 4.666 4.550 0.004 0.000 0.340 706 Y C 1.140 177.034 175.900 -0.010 0.000 1.260 706 Y CA -0.003 58.101 58.100 0.006 0.000 1.425 706 Y CB 0.755 39.209 38.460 -0.011 0.000 1.326 706 Y HN 0.286 nan 8.280 nan 0.000 0.580 707 Q N 0.801 120.687 119.800 0.144 0.000 2.456 707 Q HA 0.585 4.927 4.340 0.004 0.000 0.284 707 Q C -3.083 172.885 176.000 -0.054 0.000 1.061 707 Q CA -2.487 53.333 55.803 0.027 0.000 0.799 707 Q CB 1.674 30.411 28.738 -0.002 0.000 1.445 707 Q HN 0.288 nan 8.270 nan 0.000 0.411 708 P HA 0.108 nan 4.420 nan 0.000 0.269 708 P C -0.859 176.222 177.300 -0.365 0.000 1.215 708 P CA -0.107 62.874 63.100 -0.199 0.000 0.780 708 P CB 0.342 31.935 31.700 -0.178 0.000 0.898 709 D N 3.043 123.112 120.400 -0.552 0.000 2.488 709 D HA -0.014 4.629 4.640 0.004 0.000 0.238 709 D C -1.306 174.324 176.300 -1.116 0.000 1.138 709 D CA -0.826 52.544 54.000 -1.050 0.000 0.873 709 D CB 0.246 40.047 40.800 -1.665 0.000 1.183 709 D HN 0.232 nan 8.370 nan 0.000 0.458 710 P HA -0.097 nan 4.420 nan 0.000 0.219 710 P C 1.360 178.088 177.300 -0.954 0.000 1.150 710 P CA 0.884 63.366 63.100 -1.030 0.000 0.814 710 P CB -0.138 30.688 31.700 -1.458 0.000 0.787 711 W N 0.123 120.935 121.300 -0.815 0.000 2.421 711 W HA -0.018 4.645 4.660 0.004 0.000 0.270 711 W C 1.318 177.848 176.519 0.018 0.000 1.233 711 W CA 0.511 57.710 57.345 -0.243 0.000 1.226 711 W CB -2.169 27.342 29.460 0.085 0.000 1.121 711 W HN -0.145 nan 8.180 nan 0.000 0.579 712 N N 0.424 118.962 118.700 -0.269 0.000 2.354 712 N HA -0.081 4.661 4.740 0.004 0.000 0.179 712 N C 1.688 177.173 175.510 -0.043 0.000 1.021 712 N CA 2.344 55.339 53.050 -0.093 0.000 0.887 712 N CB -0.513 37.852 38.487 -0.204 0.000 0.974 712 N HN 0.509 nan 8.380 nan 0.000 0.437 713 T N -3.393 111.099 114.554 -0.104 0.000 2.978 713 T HA 0.042 4.394 4.350 0.004 0.000 0.248 713 T C 0.736 175.432 174.700 -0.007 0.000 1.018 713 T CA -0.183 61.881 62.100 -0.060 0.000 1.026 713 T CB -0.295 68.508 68.868 -0.108 0.000 1.032 713 T HN 0.099 nan 8.240 nan 0.000 0.485 714 H N 1.846 120.855 119.070 -0.101 0.000 3.034 714 H HA 0.367 4.925 4.556 0.004 0.000 0.324 714 H C -0.493 174.778 175.328 -0.095 0.000 1.015 714 H CA -0.186 55.788 56.048 -0.124 0.000 1.429 714 H CB 0.380 30.054 29.762 -0.147 0.000 1.429 714 H HN 0.050 nan 8.280 nan 0.000 0.585 715 V N 7.356 126.845 119.914 -0.708 0.000 2.372 715 V HA -0.016 4.107 4.120 0.004 0.000 0.261 715 V C -0.183 175.443 176.094 -0.779 0.000 1.055 715 V CA -0.409 61.587 62.300 -0.507 0.000 0.930 715 V CB -0.631 31.022 31.823 -0.285 0.000 1.031 715 V HN 0.739 nan 8.190 nan 0.000 0.479 716 W N 5.203 126.331 121.300 -0.288 0.000 2.381 716 W HA 0.230 4.893 4.660 0.004 0.000 0.321 716 W C 1.349 177.837 176.519 -0.052 0.000 1.407 716 W CA -0.256 57.048 57.345 -0.068 0.000 1.274 716 W CB 0.518 30.026 29.460 0.080 0.000 1.310 716 W HN 0.520 nan 8.180 nan 0.000 0.551 717 K N 2.938 123.448 120.400 0.182 0.000 2.284 717 K HA 0.260 4.582 4.320 0.004 0.000 0.198 717 K C 1.133 177.814 176.600 0.136 0.000 1.048 717 K CA 0.586 56.936 56.287 0.104 0.000 0.987 717 K CB 0.114 32.640 32.500 0.043 0.000 0.800 717 K HN 0.734 nan 8.250 nan 0.000 0.486 718 G N 0.000 108.927 108.800 0.211 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.188 45.100 0.147 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925