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 1lzx_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.228 176.300 -0.119 0.000 0.893 299 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 299 R CB 0.000 30.337 30.300 0.061 0.000 0.687 300 F N 4.001 124.008 119.950 0.094 0.000 2.450 300 F HA 0.557 5.086 4.527 0.004 0.000 0.332 300 F C 0.072 175.918 175.800 0.076 0.000 1.093 300 F CA -0.707 57.360 58.000 0.112 0.000 1.003 300 F CB 1.557 40.593 39.000 0.060 0.000 1.151 300 F HN 0.142 nan 8.300 nan 0.000 0.474 301 L N 4.233 125.585 121.223 0.216 0.000 2.349 301 L HA 0.437 4.780 4.340 0.004 0.000 0.278 301 L C -0.457 176.487 176.870 0.123 0.000 0.996 301 L CA -1.003 53.877 54.840 0.067 0.000 0.825 301 L CB 1.514 43.470 42.059 -0.172 0.000 1.243 301 L HN 0.438 nan 8.230 nan 0.000 0.412 302 K N 2.892 123.345 120.400 0.089 0.000 2.174 302 K HA 0.544 4.866 4.320 0.004 0.000 0.275 302 K C -0.707 175.923 176.600 0.051 0.000 1.015 302 K CA -0.498 55.829 56.287 0.067 0.000 0.933 302 K CB 2.496 35.011 32.500 0.025 0.000 1.025 302 K HN 0.214 nan 8.250 nan 0.000 0.463 303 V N 3.008 122.935 119.914 0.021 0.000 2.531 303 V HA 0.320 4.443 4.120 0.004 0.000 0.301 303 V C -0.296 175.750 176.094 -0.079 0.000 1.034 303 V CA -0.845 61.457 62.300 0.003 0.000 0.865 303 V CB 2.036 33.866 31.823 0.012 0.000 0.995 303 V HN 0.655 nan 8.190 nan 0.000 0.424 304 K N 4.109 124.468 120.400 -0.069 0.000 2.316 304 K HA 0.460 4.783 4.320 0.004 0.000 0.251 304 K C -0.776 175.741 176.600 -0.138 0.000 0.934 304 K CA -0.723 55.444 56.287 -0.201 0.000 0.802 304 K CB 1.620 33.864 32.500 -0.428 0.000 1.171 304 K HN 0.668 nan 8.250 nan 0.000 0.426 305 N N 4.100 122.713 118.700 -0.145 0.000 2.457 305 N HA 0.104 4.846 4.740 0.004 0.000 0.250 305 N C -0.439 175.059 175.510 -0.019 0.000 0.982 305 N CA -0.376 52.694 53.050 0.034 0.000 0.941 305 N CB 0.462 38.977 38.487 0.048 0.000 1.120 305 N HN 0.651 nan 8.380 nan 0.000 0.505 306 W N 2.131 123.502 121.300 0.119 0.000 3.096 306 W HA 0.123 4.784 4.660 0.003 0.000 0.241 306 W C 1.845 178.413 176.519 0.081 0.000 1.316 306 W CA -0.183 57.226 57.345 0.106 0.000 1.520 306 W CB 0.241 29.783 29.460 0.137 0.000 1.128 306 W HN 0.654 nan 8.180 nan 0.000 0.707 307 E N -0.447 119.876 120.200 0.206 0.000 2.330 307 E HA -0.077 4.275 4.350 0.004 0.000 0.200 307 E C 1.863 178.476 176.600 0.023 0.000 0.922 307 E CA 1.498 57.929 56.400 0.052 0.000 0.935 307 E CB 0.253 29.923 29.700 -0.051 0.000 0.917 307 E HN 0.188 nan 8.360 nan 0.000 0.491 308 T N -2.804 111.763 114.554 0.020 0.000 3.010 308 T HA 0.141 4.494 4.350 0.004 0.000 0.257 308 T C 0.433 175.106 174.700 -0.044 0.000 1.020 308 T CA 0.288 62.382 62.100 -0.010 0.000 0.938 308 T CB 0.398 69.262 68.868 -0.006 0.000 1.049 308 T HN 0.036 nan 8.240 nan 0.000 0.522 309 D N 0.257 120.610 120.400 -0.080 0.000 2.978 309 D HA -0.130 4.513 4.640 0.004 0.000 0.205 309 D C -0.067 176.145 176.300 -0.147 0.000 1.093 309 D CA 0.548 54.460 54.000 -0.147 0.000 1.006 309 D CB -1.690 39.046 40.800 -0.106 0.000 1.116 309 D HN 0.426 nan 8.370 nan 0.000 0.419 310 V N 1.373 121.220 119.914 -0.112 0.000 2.585 310 V HA 0.129 4.252 4.120 0.004 0.000 0.296 310 V C 0.867 176.875 176.094 -0.144 0.000 1.035 310 V CA 0.084 62.319 62.300 -0.108 0.000 1.084 310 V CB 1.626 33.399 31.823 -0.083 0.000 0.953 310 V HN -0.063 nan 8.190 nan 0.000 0.483 311 V N 6.987 126.818 119.914 -0.138 0.000 2.495 311 V HA 0.513 4.635 4.120 0.004 0.000 0.298 311 V C -0.083 175.931 176.094 -0.134 0.000 1.031 311 V CA -0.512 61.701 62.300 -0.145 0.000 0.871 311 V CB 1.642 33.387 31.823 -0.130 0.000 0.988 311 V HN 0.624 nan 8.190 nan 0.000 0.432 312 L N 3.195 124.312 121.223 -0.177 0.000 2.322 312 L HA 0.711 5.054 4.340 0.004 0.000 0.269 312 L C -0.003 176.870 176.870 0.004 0.000 1.012 312 L CA -0.474 54.248 54.840 -0.196 0.000 0.815 312 L CB 2.332 43.984 42.059 -0.678 0.000 1.295 312 L HN 0.521 nan 8.230 nan 0.000 0.438 313 T N 0.115 114.779 114.554 0.182 0.000 2.792 313 T HA 0.227 4.579 4.350 0.004 0.000 0.280 313 T C -0.898 174.055 174.700 0.422 0.000 0.990 313 T CA -0.455 61.815 62.100 0.284 0.000 0.960 313 T CB 1.374 70.389 68.868 0.245 0.000 0.939 313 T HN 0.459 nan 8.240 nan 0.000 0.439 314 D N 2.209 122.832 120.400 0.372 0.000 2.303 314 D HA 0.275 4.918 4.640 0.004 0.000 0.236 314 D C 0.734 177.162 176.300 0.213 0.000 1.068 314 D CA -0.426 53.723 54.000 0.249 0.000 0.830 314 D CB 1.714 42.670 40.800 0.261 0.000 1.109 314 D HN 0.620 nan 8.370 nan 0.000 0.496 315 T N 0.941 115.518 114.554 0.039 0.000 2.959 315 T HA 0.049 4.402 4.350 0.004 0.000 0.254 315 T C 2.046 176.559 174.700 -0.312 0.000 1.003 315 T CA -0.274 61.712 62.100 -0.190 0.000 0.950 315 T CB 0.010 68.715 68.868 -0.273 0.000 1.090 315 T HN 0.352 nan 8.240 nan 0.000 0.503 316 L N 2.433 123.548 121.223 -0.179 0.000 2.079 316 L HA -0.184 4.159 4.340 0.004 0.000 0.210 316 L C 3.016 179.655 176.870 -0.385 0.000 1.081 316 L CA 2.128 56.851 54.840 -0.194 0.000 0.752 316 L CB -0.514 41.516 42.059 -0.049 0.000 0.896 316 L HN 0.576 nan 8.230 nan 0.000 0.433 317 H N -0.570 118.105 119.070 -0.659 0.000 2.518 317 H HA -0.196 4.363 4.556 0.004 0.000 0.292 317 H C 1.992 176.979 175.328 -0.569 0.000 1.068 317 H CA 1.141 56.492 56.048 -1.163 0.000 1.275 317 H CB -0.761 28.382 29.762 -1.031 0.000 1.375 317 H HN 0.421 nan 8.280 nan 0.000 0.563 318 L N 0.508 121.135 121.223 -0.993 0.000 2.191 318 L HA -0.109 4.234 4.340 0.004 0.000 0.212 318 L C 2.004 178.657 176.870 -0.362 0.000 1.103 318 L CA 1.309 55.752 54.840 -0.662 0.000 0.769 318 L CB -0.236 41.467 42.059 -0.594 0.000 0.908 318 L HN 0.178 nan 8.230 nan 0.000 0.438 319 K N -0.498 119.715 120.400 -0.311 0.000 2.437 319 K HA 0.072 4.395 4.320 0.004 0.000 0.198 319 K C 0.643 177.171 176.600 -0.121 0.000 1.024 319 K CA -0.172 56.009 56.287 -0.177 0.000 1.148 319 K CB 0.375 32.794 32.500 -0.134 0.000 0.860 319 K HN 0.017 nan 8.250 nan 0.000 0.515 320 S N 0.395 115.997 115.700 -0.163 0.000 2.499 320 S HA 0.062 4.534 4.470 0.004 0.000 0.275 320 S C 0.910 175.486 174.600 -0.039 0.000 1.257 320 S CA -0.244 57.918 58.200 -0.064 0.000 1.050 320 S CB 1.199 64.343 63.200 -0.093 0.000 0.937 320 S HN 0.239 nan 8.310 nan 0.000 0.490 321 T N 4.962 119.513 114.554 -0.004 0.000 3.085 321 T HA 0.315 4.667 4.350 0.004 0.000 0.241 321 T C 0.680 175.385 174.700 0.008 0.000 0.988 321 T CA -0.032 62.065 62.100 -0.005 0.000 1.117 321 T CB -0.374 68.492 68.868 -0.004 0.000 0.978 321 T HN 0.609 nan 8.240 nan 0.000 0.454 322 L N 2.394 123.628 121.223 0.018 0.000 2.482 322 L HA 0.300 4.643 4.340 0.004 0.000 0.273 322 L C 0.663 177.549 176.870 0.027 0.000 1.228 322 L CA -0.164 54.687 54.840 0.018 0.000 0.827 322 L CB 0.208 42.276 42.059 0.014 0.000 1.099 322 L HN 0.358 nan 8.230 nan 0.000 0.494 323 E N -0.353 119.861 120.200 0.024 0.000 2.342 323 E HA 0.103 4.456 4.350 0.004 0.000 0.257 323 E C 0.459 177.081 176.600 0.035 0.000 1.150 323 E CA 0.215 56.632 56.400 0.029 0.000 0.926 323 E CB 1.052 30.767 29.700 0.024 0.000 1.074 323 E HN 0.742 nan 8.360 nan 0.000 0.449 324 T N -2.622 111.956 114.554 0.040 0.000 2.969 324 T HA 0.285 4.638 4.350 0.004 0.000 0.250 324 T C 1.309 176.034 174.700 0.042 0.000 1.021 324 T CA 0.411 62.538 62.100 0.045 0.000 1.003 324 T CB 0.488 69.390 68.868 0.057 0.000 1.040 324 T HN 0.741 nan 8.240 nan 0.000 0.492 325 G N 0.519 109.343 108.800 0.039 0.000 2.232 325 G HA2 -0.207 3.756 3.960 0.004 0.000 0.226 325 G HA3 -0.207 3.756 3.960 0.004 0.000 0.226 325 G C 0.211 175.136 174.900 0.041 0.000 0.996 325 G CA -0.224 44.901 45.100 0.041 0.000 0.626 325 G HN 0.753 nan 8.290 nan 0.000 0.509 326 C N 1.878 121.201 119.300 0.039 0.000 2.398 326 C HA 0.881 5.343 4.460 0.004 0.000 0.364 326 C C 1.015 176.023 174.990 0.029 0.000 1.219 326 C CA 0.439 59.479 59.018 0.036 0.000 2.312 326 C CB 0.905 28.665 27.740 0.033 0.000 2.428 326 C HN 0.896 nan 8.230 nan 0.000 0.564 327 T N -1.609 112.963 114.554 0.029 0.000 2.883 327 T HA 0.384 4.737 4.350 0.004 0.000 0.284 327 T C 0.387 175.073 174.700 -0.022 0.000 1.041 327 T CA -0.594 61.517 62.100 0.018 0.000 1.007 327 T CB 1.015 69.917 68.868 0.056 0.000 1.220 327 T HN 0.670 nan 8.240 nan 0.000 0.552 328 E N -0.401 119.740 120.200 -0.100 0.000 2.516 328 E HA -0.065 4.287 4.350 0.004 0.000 0.199 328 E C 0.787 177.200 176.600 -0.311 0.000 1.069 328 E CA 0.505 56.777 56.400 -0.213 0.000 0.876 328 E CB -0.091 29.431 29.700 -0.296 0.000 0.843 328 E HN 0.531 nan 8.360 nan 0.000 0.530 329 H N -0.890 118.186 119.070 0.009 0.000 3.046 329 H HA 0.353 4.912 4.556 0.004 0.000 0.262 329 H C 0.202 175.535 175.328 0.008 0.000 1.044 329 H CA 0.117 56.170 56.048 0.008 0.000 1.209 329 H CB 1.474 31.241 29.762 0.008 0.000 1.507 329 H HN 0.067 nan 8.280 nan 0.000 0.507 330 I N 0.554 121.189 120.570 0.109 0.000 2.722 330 I HA 0.217 4.389 4.170 0.004 0.000 0.292 330 I C -1.255 174.889 176.117 0.044 0.000 1.267 330 I CA -0.762 60.580 61.300 0.070 0.000 1.036 330 I CB 2.178 40.219 38.000 0.068 0.000 1.281 330 I HN 0.030 nan 8.210 nan 0.000 0.423 331 C N 7.943 127.263 119.300 0.033 0.000 2.281 331 C HA 0.555 5.017 4.460 0.004 0.000 0.325 331 C C 0.638 175.649 174.990 0.034 0.000 1.282 331 C CA -0.523 58.511 59.018 0.028 0.000 1.640 331 C CB 0.322 28.070 27.740 0.013 0.000 2.288 331 C HN 0.830 nan 8.230 nan 0.000 0.507 332 M N 5.167 124.792 119.600 0.043 0.000 2.756 332 M HA 0.211 4.694 4.480 0.004 0.000 0.320 332 M C 1.715 178.054 176.300 0.065 0.000 1.245 332 M CA -0.021 55.310 55.300 0.052 0.000 0.972 332 M CB 0.119 32.751 32.600 0.052 0.000 1.327 332 M HN 0.978 nan 8.290 nan 0.000 0.505 333 G N 1.113 109.950 108.800 0.061 0.000 2.479 333 G HA2 -0.202 3.760 3.960 0.004 0.000 0.220 333 G HA3 -0.202 3.760 3.960 0.004 0.000 0.220 333 G C 1.468 176.441 174.900 0.121 0.000 1.115 333 G CA 1.401 46.550 45.100 0.082 0.000 0.757 333 G HN 0.588 nan 8.290 nan 0.000 0.560 334 S N -0.384 115.383 115.700 0.111 0.000 2.556 334 S HA 0.342 4.814 4.470 0.004 0.000 0.216 334 S C 0.677 175.363 174.600 0.144 0.000 0.970 334 S CA -0.604 57.680 58.200 0.141 0.000 0.912 334 S CB 0.087 63.350 63.200 0.105 0.000 0.790 334 S HN 0.004 nan 8.310 nan 0.000 0.504 335 I N 2.662 123.306 120.570 0.123 0.000 2.471 335 I HA 0.198 4.370 4.170 0.004 0.000 0.286 335 I C 1.484 177.692 176.117 0.151 0.000 1.079 335 I CA -0.101 61.267 61.300 0.114 0.000 1.398 335 I CB 0.584 38.635 38.000 0.085 0.000 1.403 335 I HN 0.339 nan 8.210 nan 0.000 0.530 336 M N 7.669 127.365 119.600 0.159 0.000 2.108 336 M HA -0.094 4.389 4.480 0.004 0.000 0.261 336 M C 0.443 176.830 176.300 0.144 0.000 1.066 336 M CA 2.014 57.434 55.300 0.199 0.000 1.107 336 M CB 0.154 32.843 32.600 0.149 0.000 1.356 336 M HN 0.546 nan 8.290 nan 0.000 0.406 337 L N -1.280 119.998 121.223 0.092 0.000 2.490 337 L HA 0.571 4.913 4.340 0.004 0.000 0.261 337 L C -2.622 174.297 176.870 0.082 0.000 1.232 337 L CA -1.503 53.398 54.840 0.103 0.000 0.892 337 L CB -0.227 41.838 42.059 0.010 0.000 1.085 337 L HN -0.011 nan 8.230 nan 0.000 0.491 349 R N 3.141 123.637 120.500 -0.007 0.000 2.543 349 R HA 0.704 5.046 4.340 0.004 0.000 0.268 349 R C -0.117 176.191 176.300 0.014 0.000 1.067 349 R CA -0.330 55.772 56.100 0.004 0.000 1.142 349 R CB 1.646 31.948 30.300 0.003 0.000 1.110 349 R HN 0.776 nan 8.270 nan 0.000 0.549 350 T N 1.416 115.983 114.554 0.022 0.000 2.929 350 T HA 0.161 4.514 4.350 0.004 0.000 0.284 350 T C 1.058 175.784 174.700 0.043 0.000 1.014 350 T CA -0.709 61.407 62.100 0.027 0.000 1.051 350 T CB 1.483 70.365 68.868 0.023 0.000 1.028 350 T HN 0.417 nan 8.240 nan 0.000 0.485 351 K N 0.918 121.344 120.400 0.043 0.000 2.173 351 K HA -0.206 4.116 4.320 0.004 0.000 0.207 351 K C 1.634 178.276 176.600 0.070 0.000 1.046 351 K CA 1.451 57.773 56.287 0.059 0.000 0.929 351 K CB -0.026 32.496 32.500 0.038 0.000 0.720 351 K HN 0.509 nan 8.250 nan 0.000 0.453 352 D N 1.397 121.828 120.400 0.051 0.000 2.088 352 D HA -0.176 4.467 4.640 0.004 0.000 0.191 352 D C 1.831 178.174 176.300 0.071 0.000 0.992 352 D CA 1.419 55.450 54.000 0.052 0.000 0.831 352 D CB -0.041 40.779 40.800 0.034 0.000 0.973 352 D HN 0.214 nan 8.370 nan 0.000 0.447 353 Q N 0.025 119.860 119.800 0.057 0.000 2.466 353 Q HA -0.035 4.308 4.340 0.004 0.000 0.210 353 Q C 1.807 177.847 176.000 0.066 0.000 0.961 353 Q CA 0.198 56.033 55.803 0.055 0.000 0.953 353 Q CB 0.007 28.766 28.738 0.035 0.000 1.011 353 Q HN 0.335 nan 8.270 nan 0.000 0.516 354 L N -0.267 121.013 121.223 0.095 0.000 2.130 354 L HA 0.132 4.475 4.340 0.004 0.000 0.200 354 L C 2.018 178.966 176.870 0.129 0.000 1.075 354 L CA 1.151 56.062 54.840 0.118 0.000 0.768 354 L CB -0.809 41.337 42.059 0.143 0.000 0.933 354 L HN 0.108 nan 8.230 nan 0.000 0.451 355 F N 2.195 122.154 119.950 0.015 0.000 2.126 355 F HA -0.096 4.433 4.527 0.004 0.000 0.299 355 F C -0.613 175.185 175.800 -0.004 0.000 1.096 355 F CA 1.818 59.803 58.000 -0.025 0.000 1.255 355 F CB -1.466 37.510 39.000 -0.040 0.000 0.997 355 F HN 0.184 nan 8.300 nan 0.000 0.479 356 P HA -0.204 nan 4.420 nan 0.000 0.216 356 P C 2.072 179.319 177.300 -0.089 0.000 1.150 356 P CA 1.761 64.835 63.100 -0.044 0.000 0.837 356 P CB -0.237 31.489 31.700 0.044 0.000 0.786 357 L N -0.794 120.408 121.223 -0.035 0.000 2.093 357 L HA -0.088 4.255 4.340 0.004 0.000 0.208 357 L C 2.814 179.691 176.870 0.011 0.000 1.085 357 L CA 1.406 56.248 54.840 0.003 0.000 0.755 357 L CB -1.076 41.000 42.059 0.029 0.000 0.904 357 L HN -0.049 nan 8.230 nan 0.000 0.435 358 A N 0.137 122.910 122.820 -0.078 0.000 1.873 358 A HA -0.223 4.099 4.320 0.004 0.000 0.215 358 A C 2.398 179.870 177.584 -0.186 0.000 1.186 358 A CA 1.704 53.679 52.037 -0.102 0.000 0.616 358 A CB -0.381 18.375 19.000 -0.408 0.000 0.823 358 A HN 0.284 nan 8.150 nan 0.000 0.442 359 K N -0.093 120.018 120.400 -0.482 0.000 2.032 359 K HA -0.208 4.115 4.320 0.004 0.000 0.209 359 K C 1.935 178.479 176.600 -0.094 0.000 1.048 359 K CA 1.758 57.802 56.287 -0.404 0.000 0.927 359 K CB -0.219 31.958 32.500 -0.538 0.000 0.712 359 K HN 0.617 nan 8.250 nan 0.000 0.441 360 E N -0.252 119.926 120.200 -0.038 0.000 2.049 360 E HA -0.230 4.123 4.350 0.004 0.000 0.198 360 E C 1.894 178.556 176.600 0.104 0.000 1.007 360 E CA 1.594 58.020 56.400 0.044 0.000 0.809 360 E CB -0.273 29.456 29.700 0.049 0.000 0.749 360 E HN 0.309 nan 8.360 nan 0.000 0.450 361 F N 1.566 121.523 119.950 0.010 0.000 2.069 361 F HA -0.204 4.326 4.527 0.004 0.000 0.298 361 F C 2.001 177.855 175.800 0.090 0.000 1.113 361 F CA 1.450 59.487 58.000 0.062 0.000 1.214 361 F CB -0.378 38.670 39.000 0.080 0.000 0.978 361 F HN -0.087 nan 8.300 nan 0.000 0.474 362 L N -0.057 121.133 121.223 -0.055 0.000 2.131 362 L HA -0.229 4.113 4.340 0.004 0.000 0.210 362 L C 2.136 179.008 176.870 0.004 0.000 1.092 362 L CA 1.407 56.226 54.840 -0.035 0.000 0.759 362 L CB -0.903 41.236 42.059 0.133 0.000 0.903 362 L HN 0.114 nan 8.230 nan 0.000 0.435 363 D N -0.225 120.207 120.400 0.054 0.000 2.117 363 D HA -0.185 4.457 4.640 0.004 0.000 0.197 363 D C 2.333 178.651 176.300 0.030 0.000 0.987 363 D CA 1.105 55.196 54.000 0.152 0.000 0.829 363 D CB -0.115 40.849 40.800 0.273 0.000 0.961 363 D HN 0.369 nan 8.370 nan 0.000 0.460 364 Q N -0.831 118.924 119.800 -0.076 0.000 2.050 364 Q HA -0.188 4.155 4.340 0.004 0.000 0.202 364 Q C 2.059 177.846 176.000 -0.355 0.000 0.980 364 Q CA 1.118 56.835 55.803 -0.144 0.000 0.840 364 Q CB -0.252 28.443 28.738 -0.071 0.000 0.898 364 Q HN 0.374 nan 8.270 nan 0.000 0.424 365 Y N 0.075 119.916 120.300 -0.766 0.000 2.097 365 Y HA -0.315 4.238 4.550 0.004 0.000 0.282 365 Y C 1.768 177.197 175.900 -0.784 0.000 1.152 365 Y CA 1.668 59.048 58.100 -1.200 0.000 1.136 365 Y CB -0.580 37.119 38.460 -1.268 0.000 0.975 365 Y HN 0.099 nan 8.280 nan 0.000 0.498 366 Y N -0.599 119.246 120.300 -0.758 0.000 2.274 366 Y HA -0.200 4.352 4.550 0.004 0.000 0.290 366 Y C 3.083 178.709 175.900 -0.457 0.000 1.145 366 Y CA 1.783 59.443 58.100 -0.733 0.000 1.203 366 Y CB -0.711 37.201 38.460 -0.914 0.000 0.984 366 Y HN 0.253 nan 8.280 nan 0.000 0.533 367 S N -0.674 114.921 115.700 -0.174 0.000 2.383 367 S HA -0.183 4.290 4.470 0.004 0.000 0.227 367 S C 2.360 176.849 174.600 -0.186 0.000 1.026 367 S CA 1.349 59.494 58.200 -0.091 0.000 0.981 367 S CB -0.627 62.509 63.200 -0.107 0.000 0.818 367 S HN 0.584 nan 8.310 nan 0.000 0.472 368 S N 2.166 117.691 115.700 -0.292 0.000 2.399 368 S HA -0.065 4.407 4.470 0.004 0.000 0.231 368 S C 1.708 176.167 174.600 -0.234 0.000 1.022 368 S CA 1.117 59.197 58.200 -0.200 0.000 0.983 368 S CB -1.003 62.117 63.200 -0.133 0.000 0.803 368 S HN 0.814 nan 8.310 nan 0.000 0.480 369 I N -2.144 118.166 120.570 -0.433 0.000 3.810 369 I HA 0.397 4.570 4.170 0.004 0.000 0.322 369 I C -0.022 175.965 176.117 -0.216 0.000 1.288 369 I CA -0.514 60.571 61.300 -0.359 0.000 1.143 369 I CB -0.675 36.978 38.000 -0.579 0.000 1.012 369 I HN 0.014 nan 8.210 nan 0.000 0.423 370 K N 1.976 122.284 120.400 -0.154 0.000 3.148 370 K HA -0.148 4.175 4.320 0.004 0.000 0.267 370 K C -0.055 176.528 176.600 -0.028 0.000 0.996 370 K CA 0.300 56.548 56.287 -0.066 0.000 0.737 370 K CB -0.847 31.624 32.500 -0.048 0.000 1.308 370 K HN 0.487 nan 8.250 nan 0.000 0.470 371 R N 0.041 120.534 120.500 -0.011 0.000 2.592 371 R HA 0.131 4.474 4.340 0.004 0.000 0.439 371 R C -0.286 176.097 176.300 0.139 0.000 0.995 371 R CA -0.399 55.745 56.100 0.075 0.000 1.141 371 R CB 0.000 30.364 30.300 0.107 0.000 1.495 371 R HN 0.193 nan 8.270 nan 0.000 0.579 372 F N 1.235 121.174 119.950 -0.018 0.000 2.578 372 F HA 0.261 4.791 4.527 0.004 0.000 0.376 372 F C 1.507 177.390 175.800 0.139 0.000 1.085 372 F CA 1.984 59.999 58.000 0.025 0.000 1.260 372 F CB 0.722 39.711 39.000 -0.020 0.000 1.095 372 F HN 0.533 nan 8.300 nan 0.000 0.573 373 G N 2.935 111.579 108.800 -0.259 0.000 2.234 373 G HA2 -0.322 3.640 3.960 0.004 0.000 0.260 373 G HA3 -0.322 3.640 3.960 0.004 0.000 0.260 373 G C 0.438 175.261 174.900 -0.128 0.000 0.987 373 G CA 0.372 45.322 45.100 -0.250 0.000 0.625 373 G HN 1.227 nan 8.290 nan 0.000 0.532 374 S N -0.122 115.557 115.700 -0.035 0.000 2.580 374 S HA 0.333 4.806 4.470 0.004 0.000 0.261 374 S C 1.383 175.933 174.600 -0.084 0.000 1.366 374 S CA 0.869 59.055 58.200 -0.023 0.000 0.996 374 S CB 1.383 64.609 63.200 0.043 0.000 0.902 374 S HN 0.566 nan 8.310 nan 0.000 0.566 375 K N 0.629 120.995 120.400 -0.058 0.000 2.097 375 K HA -0.078 4.245 4.320 0.004 0.000 0.205 375 K C 2.264 178.814 176.600 -0.083 0.000 1.050 375 K CA 1.132 57.373 56.287 -0.076 0.000 0.938 375 K CB -0.843 31.632 32.500 -0.043 0.000 0.718 375 K HN 0.765 nan 8.250 nan 0.000 0.442 376 A N 0.752 123.555 122.820 -0.029 0.000 1.933 376 A HA -0.222 4.100 4.320 0.004 0.000 0.218 376 A C 1.984 179.468 177.584 -0.167 0.000 1.175 376 A CA 1.876 53.922 52.037 0.014 0.000 0.628 376 A CB -0.867 18.230 19.000 0.162 0.000 0.814 376 A HN 0.536 nan 8.150 nan 0.000 0.444 377 H N -0.439 118.296 119.070 -0.559 0.000 2.326 377 H HA -0.024 4.535 4.556 0.004 0.000 0.301 377 H C 1.874 176.803 175.328 -0.665 0.000 1.081 377 H CA 2.053 57.373 56.048 -1.213 0.000 1.334 377 H CB -0.245 28.948 29.762 -0.949 0.000 1.385 377 H HN 0.291 nan 8.280 nan 0.000 0.504 378 M N 0.351 119.658 119.600 -0.488 0.000 2.175 378 M HA -0.097 4.386 4.480 0.004 0.000 0.264 378 M C 1.513 177.669 176.300 -0.241 0.000 1.063 378 M CA 1.123 56.171 55.300 -0.421 0.000 1.119 378 M CB -0.604 31.807 32.600 -0.314 0.000 1.377 378 M HN 0.259 nan 8.290 nan 0.000 0.415 379 D N -0.099 120.199 120.400 -0.170 0.000 2.117 379 D HA -0.147 4.495 4.640 0.004 0.000 0.198 379 D C 2.084 178.348 176.300 -0.060 0.000 0.982 379 D CA 1.074 55.020 54.000 -0.090 0.000 0.828 379 D CB -0.284 40.487 40.800 -0.048 0.000 0.967 379 D HN 0.131 nan 8.370 nan 0.000 0.464 380 R N 0.797 121.257 120.500 -0.067 0.000 2.081 380 R HA -0.017 4.326 4.340 0.004 0.000 0.235 380 R C 2.294 178.595 176.300 0.001 0.000 1.131 380 R CA 0.920 57.026 56.100 0.010 0.000 0.960 380 R CB -0.842 29.511 30.300 0.088 0.000 0.856 380 R HN 0.194 nan 8.270 nan 0.000 0.436 381 L N 0.133 121.321 121.223 -0.058 0.000 2.017 381 L HA -0.159 4.184 4.340 0.004 0.000 0.208 381 L C 2.552 179.480 176.870 0.096 0.000 1.073 381 L CA 2.031 56.880 54.840 0.014 0.000 0.745 381 L CB -0.549 41.471 42.059 -0.064 0.000 0.894 381 L HN 0.426 nan 8.230 nan 0.000 0.432 382 E N 0.228 120.425 120.200 -0.004 0.000 2.077 382 E HA -0.288 4.065 4.350 0.004 0.000 0.193 382 E C 2.061 178.653 176.600 -0.013 0.000 0.989 382 E CA 1.336 57.719 56.400 -0.029 0.000 0.800 382 E CB 0.043 29.707 29.700 -0.060 0.000 0.746 382 E HN 0.430 nan 8.360 nan 0.000 0.452 383 E N -0.113 120.090 120.200 0.004 0.000 2.058 383 E HA -0.182 4.171 4.350 0.004 0.000 0.194 383 E C 2.109 178.729 176.600 0.033 0.000 0.997 383 E CA 1.484 57.895 56.400 0.019 0.000 0.801 383 E CB 0.129 29.850 29.700 0.035 0.000 0.746 383 E HN 0.182 nan 8.360 nan 0.000 0.450 384 V N 1.498 121.435 119.914 0.039 0.000 2.358 384 V HA -0.252 3.871 4.120 0.004 0.000 0.246 384 V C 2.295 178.426 176.094 0.061 0.000 1.047 384 V CA 1.988 64.282 62.300 -0.010 0.000 1.035 384 V CB -0.827 30.882 31.823 -0.189 0.000 0.658 384 V HN 0.363 nan 8.190 nan 0.000 0.452 385 N N 0.527 119.311 118.700 0.140 0.000 2.069 385 N HA -0.212 4.530 4.740 0.004 0.000 0.191 385 N C 1.809 177.250 175.510 -0.115 0.000 1.031 385 N CA 1.815 54.786 53.050 -0.132 0.000 0.852 385 N CB -0.212 37.951 38.487 -0.539 0.000 1.018 385 N HN 0.415 nan 8.380 nan 0.000 0.423 386 K N 0.153 120.509 120.400 -0.073 0.000 2.032 386 K HA -0.171 4.152 4.320 0.004 0.000 0.209 386 K C 2.012 178.607 176.600 -0.008 0.000 1.048 386 K CA 1.372 57.630 56.287 -0.049 0.000 0.927 386 K CB -0.207 32.273 32.500 -0.033 0.000 0.712 386 K HN 0.377 nan 8.250 nan 0.000 0.441 387 E N 0.860 121.077 120.200 0.028 0.000 2.085 387 E HA -0.192 4.160 4.350 0.004 0.000 0.194 387 E C 1.992 178.641 176.600 0.082 0.000 0.994 387 E CA 1.044 57.484 56.400 0.067 0.000 0.801 387 E CB 0.011 29.781 29.700 0.117 0.000 0.743 387 E HN 0.242 nan 8.360 nan 0.000 0.453 388 I N 0.671 121.295 120.570 0.091 0.000 2.113 388 I HA -0.271 3.901 4.170 0.004 0.000 0.238 388 I C 2.663 178.809 176.117 0.049 0.000 1.070 388 I CA 1.481 62.845 61.300 0.108 0.000 1.332 388 I CB -0.396 37.686 38.000 0.136 0.000 1.044 388 I HN 0.203 nan 8.210 nan 0.000 0.402 389 E N 0.525 120.726 120.200 0.002 0.000 2.118 389 E HA -0.279 4.074 4.350 0.004 0.000 0.195 389 E C 2.235 178.833 176.600 -0.005 0.000 0.992 389 E CA 1.752 58.140 56.400 -0.019 0.000 0.804 389 E CB -0.016 29.648 29.700 -0.060 0.000 0.741 389 E HN 0.342 nan 8.360 nan 0.000 0.458 390 S N -1.133 114.568 115.700 0.003 0.000 2.395 390 S HA -0.084 4.388 4.470 0.004 0.000 0.225 390 S C 1.882 176.492 174.600 0.017 0.000 1.027 390 S CA 1.667 59.872 58.200 0.008 0.000 0.965 390 S CB -0.089 63.117 63.200 0.010 0.000 0.812 390 S HN 0.505 nan 8.310 nan 0.000 0.482 391 T N -3.540 111.032 114.554 0.031 0.000 3.058 391 T HA 0.424 4.777 4.350 0.004 0.000 0.278 391 T C 0.714 175.434 174.700 0.033 0.000 0.974 391 T CA 0.777 62.895 62.100 0.030 0.000 0.893 391 T CB 0.131 69.021 68.868 0.036 0.000 1.138 391 T HN 0.256 nan 8.240 nan 0.000 0.529 392 S N -0.604 115.122 115.700 0.044 0.000 2.361 392 S HA -0.179 4.294 4.470 0.004 0.000 0.247 392 S C 0.466 175.112 174.600 0.076 0.000 1.218 392 S CA 1.741 59.970 58.200 0.048 0.000 1.502 392 S CB -1.848 61.368 63.200 0.026 0.000 1.893 392 S HN 0.967 nan 8.310 nan 0.000 0.610 393 T N -0.534 114.074 114.554 0.090 0.000 2.565 393 T HA 0.758 5.110 4.350 0.004 0.000 0.266 393 T C -1.826 173.018 174.700 0.239 0.000 0.905 393 T CA 0.136 62.305 62.100 0.115 0.000 1.122 393 T CB 1.517 70.379 68.868 -0.009 0.000 1.437 393 T HN 0.818 nan 8.240 nan 0.000 0.506 394 Y N -0.734 119.569 120.300 0.005 0.000 2.702 394 Y HA 0.695 5.248 4.550 0.004 0.000 0.336 394 Y C -1.761 174.150 175.900 0.018 0.000 1.203 394 Y CA -1.269 56.846 58.100 0.025 0.000 1.072 394 Y CB 0.777 39.271 38.460 0.056 0.000 1.327 394 Y HN 0.359 nan 8.280 nan 0.000 0.456 395 Q N 2.794 122.654 119.800 0.101 0.000 2.293 395 Q HA 0.503 4.846 4.340 0.004 0.000 0.261 395 Q C -0.840 175.225 176.000 0.110 0.000 0.960 395 Q CA -0.774 55.035 55.803 0.011 0.000 0.882 395 Q CB 2.705 31.472 28.738 0.048 0.000 1.275 395 Q HN 0.825 nan 8.270 nan 0.000 0.445 396 L N 2.131 123.378 121.223 0.040 0.000 2.417 396 L HA 0.259 4.601 4.340 0.004 0.000 0.268 396 L C 0.845 177.759 176.870 0.073 0.000 1.158 396 L CA -0.401 54.506 54.840 0.111 0.000 0.819 396 L CB 0.437 42.540 42.059 0.074 0.000 1.112 396 L HN 0.240 nan 8.230 nan 0.000 0.458 397 K N 1.466 121.902 120.400 0.061 0.000 2.168 397 K HA 0.062 4.384 4.320 0.004 0.000 0.258 397 K C 0.223 176.812 176.600 -0.017 0.000 1.010 397 K CA -0.550 55.749 56.287 0.020 0.000 0.929 397 K CB 0.778 33.279 32.500 0.002 0.000 0.998 397 K HN 0.464 nan 8.250 nan 0.000 0.479 398 D N 0.917 121.307 120.400 -0.016 0.000 2.133 398 D HA -0.183 4.459 4.640 0.004 0.000 0.195 398 D C 1.831 178.109 176.300 -0.038 0.000 0.997 398 D CA 2.256 56.238 54.000 -0.031 0.000 0.840 398 D CB -0.272 40.516 40.800 -0.019 0.000 0.947 398 D HN 0.758 nan 8.370 nan 0.000 0.452 399 T N -1.256 113.274 114.554 -0.040 0.000 2.746 399 T HA -0.138 4.215 4.350 0.004 0.000 0.267 399 T C 1.734 176.370 174.700 -0.106 0.000 1.039 399 T CA 1.151 63.232 62.100 -0.032 0.000 1.142 399 T CB -0.422 68.451 68.868 0.007 0.000 0.866 399 T HN 0.238 nan 8.240 nan 0.000 0.444 400 E N 0.864 120.898 120.200 -0.277 0.000 2.150 400 E HA 0.022 4.375 4.350 0.004 0.000 0.193 400 E C 2.081 178.752 176.600 0.119 0.000 0.985 400 E CA 0.736 56.964 56.400 -0.288 0.000 0.814 400 E CB -0.282 29.295 29.700 -0.205 0.000 0.752 400 E HN 0.319 nan 8.360 nan 0.000 0.466 401 L N 1.089 122.321 121.223 0.016 0.000 2.027 401 L HA -0.138 4.205 4.340 0.004 0.000 0.206 401 L C 2.068 178.925 176.870 -0.022 0.000 1.074 401 L CA 1.514 56.322 54.840 -0.052 0.000 0.745 401 L CB -0.188 41.791 42.059 -0.134 0.000 0.898 401 L HN 0.086 nan 8.230 nan 0.000 0.433 402 I N -1.624 118.953 120.570 0.012 0.000 2.179 402 I HA -0.351 3.821 4.170 0.004 0.000 0.242 402 I C 2.408 178.615 176.117 0.150 0.000 1.088 402 I CA 1.788 63.109 61.300 0.036 0.000 1.357 402 I CB -0.521 37.497 38.000 0.030 0.000 1.051 402 I HN 0.361 nan 8.210 nan 0.000 0.409 403 Y N 1.698 122.081 120.300 0.137 0.000 2.165 403 Y HA -0.201 4.352 4.550 0.004 0.000 0.286 403 Y C 2.353 178.479 175.900 0.377 0.000 1.155 403 Y CA 1.650 59.929 58.100 0.297 0.000 1.164 403 Y CB -0.756 37.878 38.460 0.290 0.000 0.978 403 Y HN 0.083 nan 8.280 nan 0.000 0.513 404 G N -0.044 108.972 108.800 0.361 0.000 2.433 404 G HA2 -0.277 3.685 3.960 0.004 0.000 0.216 404 G HA3 -0.277 3.685 3.960 0.004 0.000 0.216 404 G C 1.841 176.735 174.900 -0.009 0.000 1.186 404 G CA 1.128 46.352 45.100 0.206 0.000 0.779 404 G HN 0.615 nan 8.290 nan 0.000 0.543 405 A N 0.845 123.638 122.820 -0.046 0.000 1.908 405 A HA -0.055 4.268 4.320 0.004 0.000 0.218 405 A C 2.310 179.930 177.584 0.060 0.000 1.181 405 A CA 2.092 54.089 52.037 -0.067 0.000 0.627 405 A CB -0.410 18.556 19.000 -0.057 0.000 0.818 405 A HN 0.391 nan 8.150 nan 0.000 0.445 406 K N -1.223 119.245 120.400 0.114 0.000 2.097 406 K HA -0.152 4.171 4.320 0.004 0.000 0.206 406 K C 1.977 178.629 176.600 0.087 0.000 1.049 406 K CA 1.472 57.891 56.287 0.219 0.000 0.933 406 K CB -0.327 32.306 32.500 0.221 0.000 0.717 406 K HN 0.643 nan 8.250 nan 0.000 0.442 407 H N -0.216 118.794 119.070 -0.100 0.000 2.428 407 H HA 0.036 4.594 4.556 0.004 0.000 0.296 407 H C 2.111 177.329 175.328 -0.182 0.000 1.062 407 H CA 1.067 56.955 56.048 -0.266 0.000 1.350 407 H CB 0.139 29.656 29.762 -0.408 0.000 1.403 407 H HN 0.239 nan 8.280 nan 0.000 0.533 408 A N 1.304 124.066 122.820 -0.096 0.000 1.908 408 A HA -0.209 4.114 4.320 0.004 0.000 0.218 408 A C 2.230 179.836 177.584 0.037 0.000 1.181 408 A CA 1.467 53.344 52.037 -0.265 0.000 0.627 408 A CB -0.929 17.552 19.000 -0.864 0.000 0.818 408 A HN 0.518 nan 8.150 nan 0.000 0.445 409 W N 0.840 122.136 121.300 -0.007 0.000 2.379 409 W HA -0.109 4.554 4.660 0.004 0.000 0.307 409 W C 2.365 178.846 176.519 -0.063 0.000 1.200 409 W CA 1.483 58.860 57.345 0.053 0.000 1.297 409 W CB -0.715 28.776 29.460 0.051 0.000 1.140 409 W HN 0.374 nan 8.180 nan 0.000 0.507 410 R N 0.326 120.747 120.500 -0.132 0.000 2.127 410 R HA -0.183 4.160 4.340 0.004 0.000 0.238 410 R C 1.470 177.597 176.300 -0.288 0.000 1.134 410 R CA 1.836 57.620 56.100 -0.526 0.000 0.975 410 R CB -0.499 29.081 30.300 -1.200 0.000 0.865 410 R HN 0.096 nan 8.270 nan 0.000 0.447 411 N N 0.162 118.766 118.700 -0.160 0.000 2.398 411 N HA 0.032 4.774 4.740 0.004 0.000 0.188 411 N C -0.429 175.050 175.510 -0.052 0.000 1.122 411 N CA 0.559 53.544 53.050 -0.108 0.000 0.866 411 N CB 0.655 39.090 38.487 -0.085 0.000 0.970 411 N HN 0.146 nan 8.380 nan 0.000 0.462 412 A N 1.220 124.058 122.820 0.030 0.000 2.545 412 A HA 0.156 4.478 4.320 0.004 0.000 0.297 412 A C 1.428 179.016 177.584 0.007 0.000 1.340 412 A CA -0.195 51.866 52.037 0.040 0.000 1.016 412 A CB -0.226 18.852 19.000 0.131 0.000 1.122 412 A HN 0.274 nan 8.150 nan 0.000 0.537 413 S N 2.641 118.306 115.700 -0.059 0.000 2.469 413 S HA -0.151 4.322 4.470 0.004 0.000 0.238 413 S C 1.412 175.986 174.600 -0.043 0.000 0.998 413 S CA 1.113 59.283 58.200 -0.051 0.000 0.957 413 S CB -0.195 62.941 63.200 -0.107 0.000 0.764 413 S HN 0.756 nan 8.310 nan 0.000 0.514 414 R N -0.439 120.004 120.500 -0.095 0.000 2.317 414 R HA 0.282 4.625 4.340 0.004 0.000 0.208 414 R C 0.054 176.386 176.300 0.055 0.000 0.914 414 R CA -0.048 56.014 56.100 -0.065 0.000 1.060 414 R CB -0.023 30.027 30.300 -0.416 0.000 1.015 414 R HN 0.424 nan 8.270 nan 0.000 0.498 415 C N 0.510 119.830 119.300 0.034 0.000 2.285 415 C HA 0.249 4.712 4.460 0.004 0.000 0.335 415 C C 1.768 176.751 174.990 -0.012 0.000 1.267 415 C CA -0.651 58.411 59.018 0.073 0.000 1.762 415 C CB 0.763 28.608 27.740 0.175 0.000 2.365 415 C HN 0.267 nan 8.230 nan 0.000 0.527 416 V N 5.923 125.782 119.914 -0.092 0.000 3.623 416 V HA 0.241 4.364 4.120 0.004 0.000 0.271 416 V C 1.691 177.824 176.094 0.066 0.000 1.248 416 V CA 1.883 64.025 62.300 -0.263 0.000 1.156 416 V CB -0.042 31.624 31.823 -0.262 0.000 0.870 416 V HN 1.080 nan 8.190 nan 0.000 0.453 417 G N -0.634 108.237 108.800 0.118 0.000 3.434 417 G HA2 0.064 4.026 3.960 0.004 0.000 0.258 417 G HA3 0.064 4.026 3.960 0.004 0.000 0.258 417 G C 1.204 176.150 174.900 0.077 0.000 1.128 417 G CA -0.345 44.829 45.100 0.124 0.000 0.792 417 G HN 0.422 nan 8.290 nan 0.000 0.539 418 R N -0.122 120.389 120.500 0.019 0.000 2.341 418 R HA 0.083 4.426 4.340 0.004 0.000 0.213 418 R C 1.990 177.797 176.300 -0.821 0.000 1.082 418 R CA 0.228 56.080 56.100 -0.414 0.000 1.017 418 R CB -0.181 29.996 30.300 -0.205 0.000 0.860 418 R HN 0.453 nan 8.270 nan 0.000 0.473 419 I N 0.911 121.105 120.570 -0.627 0.000 2.700 419 I HA -0.245 3.927 4.170 0.004 0.000 0.261 419 I C 1.245 177.166 176.117 -0.325 0.000 1.219 419 I CA 1.276 62.289 61.300 -0.477 0.000 1.463 419 I CB 0.161 38.104 38.000 -0.095 0.000 1.092 419 I HN 0.206 nan 8.210 nan 0.000 0.452 420 Q N 0.444 120.012 119.800 -0.387 0.000 2.360 420 Q HA -0.086 4.257 4.340 0.004 0.000 0.202 420 Q C 1.598 177.062 176.000 -0.894 0.000 0.915 420 Q CA 0.291 55.857 55.803 -0.395 0.000 0.943 420 Q CB -0.162 28.519 28.738 -0.096 0.000 1.064 420 Q HN 0.780 nan 8.270 nan 0.000 0.511 421 W N 1.460 121.940 121.300 -1.366 0.000 2.305 421 W HA -0.262 4.401 4.660 0.004 0.000 0.308 421 W C 1.371 177.491 176.519 -0.664 0.000 1.226 421 W CA 1.688 58.087 57.345 -1.578 0.000 1.253 421 W CB -1.246 27.535 29.460 -1.133 0.000 1.146 421 W HN 0.173 nan 8.180 nan 0.000 0.507 422 S N 1.092 115.851 115.700 -1.568 0.000 2.481 422 S HA -0.031 4.441 4.470 0.004 0.000 0.231 422 S C 0.589 174.872 174.600 -0.528 0.000 0.996 422 S CA 0.530 57.949 58.200 -1.301 0.000 0.942 422 S CB -0.358 61.974 63.200 -1.446 0.000 0.768 422 S HN 0.072 nan 8.310 nan 0.000 0.520 423 K N 1.727 121.924 120.400 -0.337 0.000 2.290 423 K HA 0.583 4.905 4.320 0.004 0.000 0.250 423 K C -1.166 175.503 176.600 0.114 0.000 1.092 423 K CA -0.183 56.054 56.287 -0.084 0.000 1.006 423 K CB 0.897 33.387 32.500 -0.017 0.000 1.549 423 K HN 0.301 nan 8.250 nan 0.000 0.436 424 L N 1.502 122.776 121.223 0.084 0.000 2.438 424 L HA 0.380 4.723 4.340 0.004 0.000 0.270 424 L C -1.379 175.466 176.870 -0.041 0.000 0.972 424 L CA -0.634 54.282 54.840 0.128 0.000 0.831 424 L CB 2.093 44.303 42.059 0.252 0.000 1.273 424 L HN 0.356 nan 8.230 nan 0.000 0.405 425 Q N 3.394 123.119 119.800 -0.124 0.000 2.314 425 Q HA 0.515 4.857 4.340 0.004 0.000 0.257 425 Q C -1.572 174.075 176.000 -0.589 0.000 0.975 425 Q CA -0.125 55.434 55.803 -0.407 0.000 0.933 425 Q CB 1.124 29.526 28.738 -0.561 0.000 1.195 425 Q HN 0.536 nan 8.270 nan 0.000 0.426 426 V N 6.268 125.868 119.914 -0.524 0.000 2.350 426 V HA 0.369 4.492 4.120 0.004 0.000 0.276 426 V C -0.625 175.153 176.094 -0.526 0.000 1.028 426 V CA -0.504 61.540 62.300 -0.427 0.000 0.860 426 V CB 0.211 31.898 31.823 -0.228 0.000 0.990 426 V HN 0.639 nan 8.190 nan 0.000 0.453 427 F N 2.791 122.598 119.950 -0.239 0.000 2.391 427 F HA 0.350 4.880 4.527 0.004 0.000 0.359 427 F C 0.587 176.211 175.800 -0.293 0.000 1.122 427 F CA -1.051 56.808 58.000 -0.235 0.000 1.120 427 F CB 0.985 39.853 39.000 -0.220 0.000 1.142 427 F HN 0.421 nan 8.300 nan 0.000 0.483 428 D N 3.444 123.810 120.400 -0.058 0.000 2.422 428 D HA 0.309 4.952 4.640 0.004 0.000 0.227 428 D C 0.286 176.401 176.300 -0.308 0.000 1.190 428 D CA 0.077 53.967 54.000 -0.184 0.000 0.905 428 D CB 0.957 41.695 40.800 -0.103 0.000 1.034 428 D HN 0.599 nan 8.370 nan 0.000 0.507 429 A N 4.470 126.908 122.820 -0.638 0.000 2.577 429 A HA 0.136 4.458 4.320 0.004 0.000 0.280 429 A C 1.668 178.959 177.584 -0.487 0.000 1.331 429 A CA -0.344 51.056 52.037 -1.061 0.000 0.935 429 A CB -0.078 17.805 19.000 -1.862 0.000 1.082 429 A HN 0.509 nan 8.150 nan 0.000 0.525 430 R N 0.494 120.830 120.500 -0.272 0.000 2.316 430 R HA -0.077 4.266 4.340 0.004 0.000 0.202 430 R C 0.636 176.895 176.300 -0.069 0.000 1.029 430 R CA 1.155 57.168 56.100 -0.146 0.000 1.018 430 R CB 0.054 30.310 30.300 -0.072 0.000 0.888 430 R HN 0.673 nan 8.270 nan 0.000 0.471 431 D N -0.784 119.611 120.400 -0.007 0.000 2.339 431 D HA -0.053 4.590 4.640 0.004 0.000 0.217 431 D C 0.332 176.723 176.300 0.151 0.000 1.050 431 D CA -0.264 53.783 54.000 0.079 0.000 0.856 431 D CB -0.506 40.362 40.800 0.113 0.000 0.922 431 D HN -0.020 nan 8.370 nan 0.000 0.518 432 C N 1.416 120.811 119.300 0.158 0.000 2.662 432 C HA 0.414 4.877 4.460 0.004 0.000 0.420 432 C C 1.842 177.029 174.990 0.327 0.000 1.314 432 C CA 0.869 60.070 59.018 0.304 0.000 1.963 432 C CB -0.020 27.958 27.740 0.397 0.000 2.686 432 C HN 0.577 nan 8.230 nan 0.000 0.609 433 T N 0.126 114.908 114.554 0.381 0.000 2.993 433 T HA 0.258 4.610 4.350 0.004 0.000 0.260 433 T C 0.272 175.149 174.700 0.295 0.000 0.939 433 T CA 0.593 62.933 62.100 0.399 0.000 0.886 433 T CB -0.113 68.902 68.868 0.245 0.000 1.209 433 T HN 0.880 nan 8.240 nan 0.000 0.518 434 T N -1.686 113.024 114.554 0.260 0.000 2.883 434 T HA 0.809 5.161 4.350 0.004 0.000 0.296 434 T C 1.438 176.225 174.700 0.145 0.000 1.117 434 T CA -0.200 62.000 62.100 0.166 0.000 1.006 434 T CB 1.485 70.462 68.868 0.183 0.000 1.191 434 T HN 0.102 nan 8.240 nan 0.000 0.508 435 A N 0.274 123.161 122.820 0.111 0.000 1.908 435 A HA -0.080 4.242 4.320 0.004 0.000 0.218 435 A C 1.980 179.516 177.584 -0.081 0.000 1.181 435 A CA 1.990 54.067 52.037 0.067 0.000 0.627 435 A CB -1.492 17.627 19.000 0.199 0.000 0.818 435 A HN 1.005 nan 8.150 nan 0.000 0.445 436 H N -0.832 118.278 119.070 0.066 0.000 2.389 436 H HA 0.014 4.573 4.556 0.004 0.000 0.299 436 H C 2.361 177.664 175.328 -0.041 0.000 1.081 436 H CA 1.436 57.452 56.048 -0.054 0.000 1.345 436 H CB -0.299 29.555 29.762 0.153 0.000 1.393 436 H HN 0.487 nan 8.280 nan 0.000 0.520 437 G N 0.029 108.934 108.800 0.175 0.000 2.418 437 G HA2 -0.253 3.710 3.960 0.004 0.000 0.217 437 G HA3 -0.253 3.710 3.960 0.004 0.000 0.217 437 G C 1.612 176.647 174.900 0.225 0.000 1.158 437 G CA 0.914 46.127 45.100 0.189 0.000 0.771 437 G HN 0.289 nan 8.290 nan 0.000 0.545 438 M N -0.509 119.162 119.600 0.118 0.000 2.117 438 M HA 0.043 4.525 4.480 0.004 0.000 0.262 438 M C 2.297 178.612 176.300 0.025 0.000 1.065 438 M CA 1.210 56.512 55.300 0.003 0.000 1.114 438 M CB -0.383 32.012 32.600 -0.342 0.000 1.361 438 M HN 0.307 nan 8.290 nan 0.000 0.408 439 F N 1.199 120.923 119.950 -0.377 0.000 2.134 439 F HA -0.283 4.246 4.527 0.004 0.000 0.299 439 F C 2.110 177.798 175.800 -0.187 0.000 1.097 439 F CA 1.884 59.606 58.000 -0.463 0.000 1.264 439 F CB -0.196 38.162 39.000 -1.070 0.000 1.001 439 F HN 0.169 nan 8.300 nan 0.000 0.479 440 N N -0.507 118.052 118.700 -0.236 0.000 2.120 440 N HA -0.245 4.497 4.740 0.004 0.000 0.188 440 N C 1.778 177.138 175.510 -0.249 0.000 1.024 440 N CA 1.920 54.787 53.050 -0.305 0.000 0.852 440 N CB -0.661 37.710 38.487 -0.192 0.000 1.003 440 N HN 0.465 nan 8.380 nan 0.000 0.424 441 Y N 0.270 120.527 120.300 -0.071 0.000 2.224 441 Y HA -0.040 4.513 4.550 0.004 0.000 0.289 441 Y C 2.087 177.943 175.900 -0.073 0.000 1.146 441 Y CA 0.999 59.075 58.100 -0.040 0.000 1.182 441 Y CB -0.041 38.515 38.460 0.160 0.000 0.983 441 Y HN 0.122 nan 8.280 nan 0.000 0.524 442 I N -1.673 118.971 120.570 0.123 0.000 2.315 442 I HA -0.324 3.848 4.170 0.004 0.000 0.248 442 I C 2.193 178.232 176.117 -0.130 0.000 1.117 442 I CA 0.692 62.002 61.300 0.016 0.000 1.404 442 I CB -0.422 37.586 38.000 0.013 0.000 1.071 442 I HN 0.310 nan 8.210 nan 0.000 0.419 443 C N 0.803 119.913 119.300 -0.317 0.000 2.440 443 C HA -0.110 4.353 4.460 0.004 0.000 0.278 443 C C 2.582 177.464 174.990 -0.179 0.000 1.295 443 C CA 0.761 59.582 59.018 -0.329 0.000 1.738 443 C CB -1.328 26.083 27.740 -0.548 0.000 1.987 443 C HN 0.547 nan 8.230 nan 0.000 0.492 444 N N -0.167 118.418 118.700 -0.192 0.000 2.244 444 N HA -0.120 4.623 4.740 0.004 0.000 0.183 444 N C 1.449 176.865 175.510 -0.157 0.000 1.016 444 N CA 1.178 54.111 53.050 -0.195 0.000 0.866 444 N CB -0.728 37.577 38.487 -0.303 0.000 0.980 444 N HN 0.764 nan 8.380 nan 0.000 0.430 445 H N 0.217 119.140 119.070 -0.244 0.000 2.326 445 H HA 0.028 4.586 4.556 0.004 0.000 0.301 445 H C 1.806 177.168 175.328 0.057 0.000 1.081 445 H CA 1.149 57.128 56.048 -0.115 0.000 1.334 445 H CB 0.223 29.962 29.762 -0.040 0.000 1.385 445 H HN -0.123 nan 8.280 nan 0.000 0.504 446 V N 1.076 121.118 119.914 0.213 0.000 2.343 446 V HA -0.243 3.879 4.120 0.004 0.000 0.247 446 V C 2.482 178.656 176.094 0.132 0.000 1.051 446 V CA 2.212 64.598 62.300 0.144 0.000 1.036 446 V CB -0.492 31.337 31.823 0.010 0.000 0.654 446 V HN 0.402 nan 8.190 nan 0.000 0.451 447 K N -0.983 119.467 120.400 0.084 0.000 2.025 447 K HA -0.219 4.103 4.320 0.004 0.000 0.207 447 K C 2.259 178.921 176.600 0.105 0.000 1.049 447 K CA 1.796 58.122 56.287 0.065 0.000 0.933 447 K CB -0.331 32.184 32.500 0.025 0.000 0.714 447 K HN 0.526 nan 8.250 nan 0.000 0.438 448 Y N 0.758 121.087 120.300 0.049 0.000 2.114 448 Y HA -0.228 4.325 4.550 0.004 0.000 0.284 448 Y C 1.987 177.964 175.900 0.129 0.000 1.143 448 Y CA 1.881 60.042 58.100 0.101 0.000 1.135 448 Y CB -0.495 38.074 38.460 0.182 0.000 0.980 448 Y HN 0.136 nan 8.280 nan 0.000 0.499 449 A N -0.643 122.345 122.820 0.282 0.000 1.933 449 A HA -0.175 4.148 4.320 0.004 0.000 0.218 449 A C 2.202 179.843 177.584 0.094 0.000 1.175 449 A CA 2.265 54.425 52.037 0.204 0.000 0.628 449 A CB -1.337 17.880 19.000 0.362 0.000 0.814 449 A HN 0.545 nan 8.150 nan 0.000 0.444 450 T N -0.498 114.113 114.554 0.095 0.000 2.737 450 T HA -0.121 4.232 4.350 0.004 0.000 0.265 450 T C 1.023 175.727 174.700 0.007 0.000 1.038 450 T CA 1.070 63.212 62.100 0.070 0.000 1.144 450 T CB -0.517 68.391 68.868 0.067 0.000 0.866 450 T HN 0.741 nan 8.240 nan 0.000 0.434 451 N N 0.937 119.612 118.700 -0.041 0.000 2.714 451 N HA -0.251 4.492 4.740 0.004 0.000 0.252 451 N C -0.648 174.835 175.510 -0.045 0.000 1.014 451 N CA 0.376 53.378 53.050 -0.080 0.000 0.735 451 N CB -0.707 37.694 38.487 -0.143 0.000 0.924 451 N HN 0.466 nan 8.380 nan 0.000 0.540 452 K N -2.119 118.267 120.400 -0.023 0.000 3.020 452 K HA -0.278 4.044 4.320 0.004 0.000 0.266 452 K C 0.994 177.579 176.600 -0.025 0.000 1.067 452 K CA 0.969 57.244 56.287 -0.021 0.000 0.780 452 K CB -1.708 30.777 32.500 -0.026 0.000 1.220 452 K HN 0.862 nan 8.250 nan 0.000 0.483 453 G N 0.443 109.235 108.800 -0.013 0.000 2.259 453 G HA2 -0.314 3.649 3.960 0.004 0.000 0.217 453 G HA3 -0.314 3.649 3.960 0.004 0.000 0.217 453 G C -0.134 174.752 174.900 -0.023 0.000 1.001 453 G CA 0.087 45.179 45.100 -0.013 0.000 0.627 453 G HN 0.468 nan 8.290 nan 0.000 0.501 454 N N 1.487 120.160 118.700 -0.044 0.000 3.083 454 N HA 0.444 5.187 4.740 0.004 0.000 0.260 454 N C 0.663 176.139 175.510 -0.057 0.000 1.163 454 N CA -0.524 52.480 53.050 -0.076 0.000 1.060 454 N CB -0.166 38.272 38.487 -0.082 0.000 1.345 454 N HN 0.342 nan 8.380 nan 0.000 0.515 455 L N 2.147 123.364 121.223 -0.009 0.000 2.559 455 L HA 0.042 4.385 4.340 0.004 0.000 0.282 455 L C 0.596 177.574 176.870 0.181 0.000 1.232 455 L CA 0.568 55.479 54.840 0.119 0.000 0.885 455 L CB 0.179 42.408 42.059 0.284 0.000 1.131 455 L HN 0.381 nan 8.230 nan 0.000 0.498 456 R N 1.753 122.366 120.500 0.189 0.000 2.513 456 R HA 0.335 4.678 4.340 0.004 0.000 0.301 456 R C -0.697 175.775 176.300 0.286 0.000 0.968 456 R CA -0.639 55.594 56.100 0.222 0.000 0.872 456 R CB 2.035 32.317 30.300 -0.031 0.000 1.177 456 R HN 0.567 nan 8.270 nan 0.000 0.444 457 S N 1.541 117.414 115.700 0.288 0.000 2.549 457 S HA 0.426 4.899 4.470 0.004 0.000 0.286 457 S C -0.210 174.447 174.600 0.095 0.000 1.314 457 S CA -0.141 58.126 58.200 0.111 0.000 1.062 457 S CB 1.115 64.333 63.200 0.031 0.000 0.865 457 S HN 0.704 nan 8.310 nan 0.000 0.498 458 A N 2.616 125.442 122.820 0.010 0.000 2.612 458 A HA 0.810 5.132 4.320 0.004 0.000 0.293 458 A C -1.299 176.241 177.584 -0.073 0.000 1.075 458 A CA -0.672 51.294 52.037 -0.118 0.000 0.680 458 A CB 1.171 20.066 19.000 -0.175 0.000 1.279 458 A HN 0.805 nan 8.150 nan 0.000 0.411 459 I N 0.464 120.980 120.570 -0.089 0.000 2.656 459 I HA 0.647 4.819 4.170 0.004 0.000 0.292 459 I C -1.108 175.062 176.117 0.088 0.000 1.144 459 I CA -0.102 61.270 61.300 0.121 0.000 1.038 459 I CB 2.392 40.447 38.000 0.092 0.000 1.244 459 I HN 0.603 nan 8.210 nan 0.000 0.420 460 T N 7.906 122.567 114.554 0.179 0.000 2.779 460 T HA 0.578 4.930 4.350 0.004 0.000 0.280 460 T C -0.378 174.125 174.700 -0.329 0.000 0.987 460 T CA -0.230 61.836 62.100 -0.057 0.000 0.966 460 T CB 0.926 69.789 68.868 -0.009 0.000 0.933 460 T HN 0.308 nan 8.240 nan 0.000 0.442 461 I N 4.069 124.343 120.570 -0.493 0.000 2.382 461 I HA 0.406 4.578 4.170 0.004 0.000 0.285 461 I C -0.538 175.221 176.117 -0.596 0.000 1.007 461 I CA -0.693 60.322 61.300 -0.474 0.000 1.142 461 I CB 0.732 38.436 38.000 -0.494 0.000 1.289 461 I HN 0.462 nan 8.210 nan 0.000 0.453 462 F N 6.456 126.323 119.950 -0.138 0.000 2.368 462 F HA 0.433 4.962 4.527 0.004 0.000 0.315 462 F C -1.851 173.818 175.800 -0.218 0.000 1.145 462 F CA -2.393 55.453 58.000 -0.256 0.000 1.095 462 F CB -0.169 38.710 39.000 -0.202 0.000 1.286 462 F HN 0.224 nan 8.300 nan 0.000 0.530 463 P HA -0.052 nan 4.420 nan 0.000 0.261 463 P C -0.871 176.374 177.300 -0.092 0.000 1.173 463 P CA 0.062 62.991 63.100 -0.285 0.000 0.760 463 P CB 0.165 31.487 31.700 -0.630 0.000 0.783 464 Q N 3.339 123.062 119.800 -0.129 0.000 2.524 464 Q HA 0.092 4.434 4.340 0.004 0.000 0.246 464 Q C 0.179 176.064 176.000 -0.192 0.000 1.063 464 Q CA -0.463 55.075 55.803 -0.443 0.000 0.945 464 Q CB 0.678 28.864 28.738 -0.919 0.000 1.292 464 Q HN 0.344 nan 8.270 nan 0.000 0.518 465 R N 0.367 120.750 120.500 -0.196 0.000 2.543 465 R HA 0.058 4.400 4.340 0.004 0.000 0.277 465 R C 0.227 176.481 176.300 -0.077 0.000 1.074 465 R CA 0.821 56.884 56.100 -0.061 0.000 1.076 465 R CB 0.634 30.899 30.300 -0.058 0.000 0.993 465 R HN 0.962 nan 8.270 nan 0.000 0.459 466 T N -0.644 113.906 114.554 -0.007 0.000 3.571 466 T HA -0.007 4.346 4.350 0.004 0.000 0.217 466 T C 0.988 175.686 174.700 -0.004 0.000 0.925 466 T CA 0.311 62.396 62.100 -0.025 0.000 1.376 466 T CB -0.246 68.602 68.868 -0.033 0.000 1.375 466 T HN 0.721 nan 8.240 nan 0.000 0.404 467 D N 0.951 121.371 120.400 0.033 0.000 2.369 467 D HA 0.260 4.903 4.640 0.004 0.000 0.211 467 D C 1.613 177.957 176.300 0.072 0.000 1.077 467 D CA 0.735 54.765 54.000 0.050 0.000 0.842 467 D CB -0.206 40.630 40.800 0.061 0.000 0.947 467 D HN 0.914 nan 8.370 nan 0.000 0.509 468 G N 1.134 109.984 108.800 0.082 0.000 2.176 468 G HA2 -0.331 3.632 3.960 0.004 0.000 0.253 468 G HA3 -0.331 3.632 3.960 0.004 0.000 0.253 468 G C 0.962 175.905 174.900 0.070 0.000 0.979 468 G CA 0.442 45.579 45.100 0.061 0.000 0.641 468 G HN 0.463 nan 8.290 nan 0.000 0.530 469 K N -0.629 119.852 120.400 0.135 0.000 2.374 469 K HA 0.290 4.613 4.320 0.004 0.000 0.202 469 K C 0.592 177.106 176.600 -0.142 0.000 1.040 469 K CA 0.191 56.497 56.287 0.032 0.000 1.085 469 K CB 0.440 32.965 32.500 0.043 0.000 0.873 469 K HN 0.467 nan 8.250 nan 0.000 0.539 470 H N 0.251 119.338 119.070 0.029 0.000 2.549 470 H HA 0.184 4.743 4.556 0.004 0.000 0.253 470 H C -0.983 174.375 175.328 0.050 0.000 1.170 470 H CA -0.879 55.185 56.048 0.026 0.000 0.943 470 H CB 0.143 29.937 29.762 0.053 0.000 1.849 470 H HN -0.003 nan 8.280 nan 0.000 0.603 471 D N 0.388 120.862 120.400 0.123 0.000 2.443 471 D HA -0.002 4.640 4.640 0.004 0.000 0.239 471 D C -0.052 176.313 176.300 0.109 0.000 1.136 471 D CA 0.568 54.663 54.000 0.158 0.000 0.879 471 D CB 0.520 41.379 40.800 0.099 0.000 1.195 471 D HN 0.094 nan 8.370 nan 0.000 0.443 472 F N 1.956 121.945 119.950 0.066 0.000 2.404 472 F HA 0.441 4.970 4.527 0.004 0.000 0.339 472 F C 0.863 176.695 175.800 0.054 0.000 1.105 472 F CA -0.333 57.692 58.000 0.041 0.000 1.087 472 F CB 0.964 39.995 39.000 0.051 0.000 1.143 472 F HN -0.127 nan 8.300 nan 0.000 0.491 473 R N 1.638 122.244 120.500 0.176 0.000 2.668 473 R HA 0.534 4.876 4.340 0.004 0.000 0.272 473 R C -1.795 174.642 176.300 0.228 0.000 1.019 473 R CA -0.951 55.261 56.100 0.188 0.000 0.894 473 R CB 2.034 32.428 30.300 0.156 0.000 1.228 473 R HN 0.357 nan 8.270 nan 0.000 0.460 474 V N 3.028 123.059 119.914 0.196 0.000 2.311 474 V HA 0.154 4.277 4.120 0.004 0.000 0.275 474 V C 0.329 176.579 176.094 0.259 0.000 1.022 474 V CA -0.512 61.898 62.300 0.183 0.000 0.830 474 V CB 1.044 32.920 31.823 0.088 0.000 1.012 474 V HN 0.726 nan 8.190 nan 0.000 0.452 475 W N 2.334 123.657 121.300 0.038 0.000 2.392 475 W HA -0.049 4.614 4.660 0.004 0.000 0.279 475 W C 1.073 177.539 176.519 -0.088 0.000 1.225 475 W CA -0.056 57.373 57.345 0.140 0.000 1.233 475 W CB -0.714 28.981 29.460 0.391 0.000 1.122 475 W HN 0.516 nan 8.180 nan 0.000 0.561 476 N N -0.021 118.606 118.700 -0.120 0.000 2.479 476 N HA 0.016 4.758 4.740 0.004 0.000 0.257 476 N C 1.285 176.591 175.510 -0.340 0.000 1.232 476 N CA 0.870 53.527 53.050 -0.655 0.000 0.920 476 N CB 0.652 38.897 38.487 -0.404 0.000 1.105 476 N HN -0.108 nan 8.380 nan 0.000 0.444 477 S N 0.495 115.986 115.700 -0.348 0.000 2.425 477 S HA -0.009 4.463 4.470 0.004 0.000 0.225 477 S C 0.287 174.781 174.600 -0.178 0.000 1.024 477 S CA 0.557 58.653 58.200 -0.173 0.000 0.951 477 S CB 0.063 63.211 63.200 -0.086 0.000 0.796 477 S HN 0.633 nan 8.310 nan 0.000 0.498 478 Q N -0.367 119.305 119.800 -0.213 0.000 2.359 478 Q HA 0.500 4.842 4.340 0.004 0.000 0.274 478 Q C 0.211 176.056 176.000 -0.259 0.000 1.074 478 Q CA -0.460 55.211 55.803 -0.220 0.000 0.810 478 Q CB 2.133 30.780 28.738 -0.151 0.000 1.342 478 Q HN 0.122 nan 8.270 nan 0.000 0.427 479 L N 1.065 122.134 121.223 -0.256 0.000 2.043 479 L HA -0.076 4.267 4.340 0.004 0.000 0.212 479 L C 0.618 177.325 176.870 -0.273 0.000 1.075 479 L CA 1.451 56.154 54.840 -0.228 0.000 0.752 479 L CB -0.145 41.775 42.059 -0.233 0.000 0.891 479 L HN 0.513 nan 8.230 nan 0.000 0.432 480 I N -0.457 119.871 120.570 -0.404 0.000 2.418 480 I HA 0.393 4.566 4.170 0.004 0.000 0.287 480 I C -0.173 175.332 176.117 -1.019 0.000 1.008 480 I CA -0.383 60.534 61.300 -0.639 0.000 1.104 480 I CB 1.780 39.368 38.000 -0.686 0.000 1.264 480 I HN 0.087 nan 8.210 nan 0.000 0.438 481 R N 4.157 124.160 120.500 -0.828 0.000 2.690 481 R HA 0.425 4.768 4.340 0.004 0.000 0.269 481 R C -1.812 174.207 176.300 -0.468 0.000 1.037 481 R CA -0.903 54.783 56.100 -0.690 0.000 0.877 481 R CB 2.398 32.536 30.300 -0.269 0.000 1.255 481 R HN 0.413 nan 8.270 nan 0.000 0.467 482 Y N 0.660 120.949 120.300 -0.018 0.000 2.304 482 Y HA 0.434 4.986 4.550 0.004 0.000 0.328 482 Y C 0.911 176.855 175.900 0.074 0.000 1.123 482 Y CA -0.487 57.664 58.100 0.086 0.000 1.218 482 Y CB 1.481 40.073 38.460 0.220 0.000 1.207 482 Y HN 0.614 nan 8.280 nan 0.000 0.495 483 A N 2.031 124.980 122.820 0.215 0.000 2.406 483 A HA 0.560 4.883 4.320 0.004 0.000 0.243 483 A C 0.487 177.953 177.584 -0.197 0.000 1.082 483 A CA 0.330 52.350 52.037 -0.028 0.000 0.786 483 A CB -0.187 18.805 19.000 -0.014 0.000 1.029 483 A HN 0.894 nan 8.150 nan 0.000 0.495 484 G N -0.405 108.158 108.800 -0.395 0.000 2.617 484 G HA2 0.595 4.557 3.960 0.004 0.000 0.306 484 G HA3 0.595 4.557 3.960 0.004 0.000 0.306 484 G C -1.454 173.165 174.900 -0.469 0.000 1.360 484 G CA -0.333 44.576 45.100 -0.319 0.000 0.983 484 G HN 0.556 nan 8.290 nan 0.000 0.496 485 Y N 0.607 120.917 120.300 0.016 0.000 2.373 485 Y HA 0.514 5.066 4.550 0.004 0.000 0.336 485 Y C 0.226 176.118 175.900 -0.013 0.000 0.979 485 Y CA -1.242 56.862 58.100 0.007 0.000 1.080 485 Y CB 2.625 41.086 38.460 0.003 0.000 1.190 485 Y HN 0.479 nan 8.280 nan 0.000 0.446 486 K N 3.197 123.676 120.400 0.131 0.000 2.297 486 K HA 0.247 4.569 4.320 0.004 0.000 0.286 486 K C -0.532 176.104 176.600 0.059 0.000 1.053 486 K CA -0.258 56.069 56.287 0.067 0.000 0.940 486 K CB 0.606 33.130 32.500 0.040 0.000 1.019 486 K HN 0.513 nan 8.250 nan 0.000 0.475 487 Q N 5.061 124.882 119.800 0.035 0.000 2.260 487 Q HA 0.199 4.541 4.340 0.004 0.000 0.242 487 Q C -1.687 174.316 176.000 0.005 0.000 0.932 487 Q CA -1.990 53.821 55.803 0.013 0.000 0.891 487 Q CB 0.807 29.546 28.738 0.002 0.000 1.222 487 Q HN 0.539 nan 8.270 nan 0.000 0.453 488 P HA -0.169 nan 4.420 nan 0.000 0.222 488 P C 0.420 177.717 177.300 -0.004 0.000 1.147 488 P CA 1.270 64.367 63.100 -0.005 0.000 0.790 488 P CB 0.228 31.921 31.700 -0.012 0.000 0.780 489 D N -1.026 119.370 120.400 -0.006 0.000 2.363 489 D HA 0.042 4.685 4.640 0.004 0.000 0.226 489 D C 1.506 177.805 176.300 -0.001 0.000 1.020 489 D CA 0.804 54.801 54.000 -0.005 0.000 0.892 489 D CB -0.869 39.927 40.800 -0.007 0.000 0.900 489 D HN 0.288 nan 8.370 nan 0.000 0.531 490 G N -0.227 108.574 108.800 0.002 0.000 2.213 490 G HA2 -0.282 3.680 3.960 0.004 0.000 0.236 490 G HA3 -0.282 3.680 3.960 0.004 0.000 0.236 490 G C 0.483 175.387 174.900 0.006 0.000 0.991 490 G CA 0.412 45.515 45.100 0.005 0.000 0.629 490 G HN 0.832 nan 8.290 nan 0.000 0.517 491 S N -0.442 115.260 115.700 0.003 0.000 2.655 491 S HA 0.743 5.216 4.470 0.004 0.000 0.265 491 S C -0.030 174.573 174.600 0.004 0.000 1.240 491 S CA 0.568 58.769 58.200 0.001 0.000 0.986 491 S CB 1.983 65.181 63.200 -0.003 0.000 0.985 491 S HN 0.638 nan 8.310 nan 0.000 0.562 492 T N 1.447 115.997 114.554 -0.006 0.000 2.848 492 T HA 0.528 4.880 4.350 0.004 0.000 0.285 492 T C -1.127 173.562 174.700 -0.019 0.000 0.995 492 T CA -0.511 61.586 62.100 -0.005 0.000 0.970 492 T CB 1.185 70.036 68.868 -0.029 0.000 0.976 492 T HN 0.591 nan 8.240 nan 0.000 0.441 493 L N 3.513 124.759 121.223 0.038 0.000 2.282 493 L HA 0.772 5.115 4.340 0.004 0.000 0.288 493 L C 0.632 177.530 176.870 0.048 0.000 1.033 493 L CA 1.100 55.969 54.840 0.050 0.000 0.807 493 L CB 0.070 42.199 42.059 0.117 0.000 1.209 493 L HN 0.982 nan 8.230 nan 0.000 0.423 494 G N 3.988 112.713 108.800 -0.126 0.000 2.481 494 G HA2 -0.206 3.756 3.960 0.004 0.000 0.230 494 G HA3 -0.206 3.756 3.960 0.004 0.000 0.230 494 G C -0.845 173.744 174.900 -0.519 0.000 1.210 494 G CA -0.018 44.950 45.100 -0.220 0.000 0.936 494 G HN 0.810 nan 8.290 nan 0.000 0.583 495 D N 1.576 121.838 120.400 -0.231 0.000 2.359 495 D HA 0.551 5.193 4.640 0.004 0.000 0.230 495 D C -1.039 175.227 176.300 -0.058 0.000 1.118 495 D CA -1.889 52.028 54.000 -0.139 0.000 0.844 495 D CB 1.514 42.535 40.800 0.368 0.000 1.059 495 D HN -0.019 nan 8.370 nan 0.000 0.493 496 P HA -0.101 nan 4.420 nan 0.000 0.218 496 P C 0.966 178.291 177.300 0.042 0.000 1.148 496 P CA 1.005 64.093 63.100 -0.020 0.000 0.822 496 P CB 0.274 31.963 31.700 -0.018 0.000 0.784 497 A N -0.233 122.643 122.820 0.093 0.000 2.019 497 A HA -0.164 4.159 4.320 0.004 0.000 0.219 497 A C 1.709 179.367 177.584 0.124 0.000 1.164 497 A CA 1.560 53.672 52.037 0.125 0.000 0.644 497 A CB -0.965 18.142 19.000 0.180 0.000 0.805 497 A HN 0.177 nan 8.150 nan 0.000 0.449 498 N N -0.383 118.385 118.700 0.114 0.000 2.238 498 N HA 0.139 4.881 4.740 0.004 0.000 0.222 498 N C 1.150 176.695 175.510 0.060 0.000 1.133 498 N CA 0.247 53.369 53.050 0.119 0.000 0.854 498 N CB 0.576 39.147 38.487 0.141 0.000 1.041 498 N HN 0.214 nan 8.380 nan 0.000 0.510 499 V N 1.263 121.187 119.914 0.016 0.000 2.255 499 V HA -0.293 3.829 4.120 0.004 0.000 0.247 499 V C 2.659 178.727 176.094 -0.042 0.000 1.051 499 V CA 1.909 64.191 62.300 -0.030 0.000 1.018 499 V CB -0.422 31.396 31.823 -0.009 0.000 0.641 499 V HN 0.379 nan 8.190 nan 0.000 0.445 500 Q N -0.982 118.800 119.800 -0.030 0.000 2.050 500 Q HA -0.259 4.083 4.340 0.004 0.000 0.202 500 Q C 2.182 178.036 176.000 -0.243 0.000 0.980 500 Q CA 2.304 58.033 55.803 -0.123 0.000 0.840 500 Q CB -0.254 28.420 28.738 -0.106 0.000 0.898 500 Q HN 0.624 nan 8.270 nan 0.000 0.424 501 F N 0.969 120.721 119.950 -0.329 0.000 2.171 501 F HA -0.170 4.360 4.527 0.004 0.000 0.300 501 F C 2.078 177.762 175.800 -0.193 0.000 1.090 501 F CA 1.902 59.690 58.000 -0.354 0.000 1.293 501 F CB -0.557 38.340 39.000 -0.172 0.000 1.013 501 F HN 0.013 nan 8.300 nan 0.000 0.486 502 T N 0.416 114.840 114.554 -0.217 0.000 2.720 502 T HA -0.210 4.142 4.350 0.004 0.000 0.268 502 T C 1.691 176.296 174.700 -0.159 0.000 1.037 502 T CA 1.885 63.853 62.100 -0.220 0.000 1.144 502 T CB -0.335 68.427 68.868 -0.175 0.000 0.864 502 T HN 0.438 nan 8.240 nan 0.000 0.444 503 E N 0.599 120.711 120.200 -0.147 0.000 2.110 503 E HA -0.046 4.307 4.350 0.004 0.000 0.193 503 E C 2.156 178.667 176.600 -0.148 0.000 0.988 503 E CA 0.862 57.205 56.400 -0.097 0.000 0.804 503 E CB -0.285 29.361 29.700 -0.090 0.000 0.745 503 E HN 0.491 nan 8.360 nan 0.000 0.458 504 I N 0.806 121.216 120.570 -0.266 0.000 2.252 504 I HA -0.287 3.886 4.170 0.004 0.000 0.245 504 I C 2.414 178.383 176.117 -0.247 0.000 1.102 504 I CA 0.598 61.756 61.300 -0.238 0.000 1.385 504 I CB -0.301 37.547 38.000 -0.253 0.000 1.064 504 I HN 0.238 nan 8.210 nan 0.000 0.414 505 C N 0.870 119.924 119.300 -0.409 0.000 2.413 505 C HA -0.157 4.305 4.460 0.004 0.000 0.276 505 C C 2.751 177.751 174.990 0.016 0.000 1.236 505 C CA 0.699 59.537 59.018 -0.300 0.000 1.735 505 C CB -0.799 26.651 27.740 -0.484 0.000 2.031 505 C HN 0.425 nan 8.230 nan 0.000 0.474 506 I N 0.439 121.066 120.570 0.095 0.000 2.179 506 I HA -0.284 3.888 4.170 0.004 0.000 0.242 506 I C 2.773 178.893 176.117 0.007 0.000 1.088 506 I CA 1.804 63.169 61.300 0.109 0.000 1.357 506 I CB -0.703 37.350 38.000 0.088 0.000 1.051 506 I HN 0.478 nan 8.210 nan 0.000 0.409 507 Q N 0.545 120.320 119.800 -0.042 0.000 2.135 507 Q HA -0.252 4.091 4.340 0.004 0.000 0.204 507 Q C 2.047 178.000 176.000 -0.079 0.000 0.981 507 Q CA 1.335 57.095 55.803 -0.072 0.000 0.856 507 Q CB 0.088 28.767 28.738 -0.099 0.000 0.902 507 Q HN 0.442 nan 8.270 nan 0.000 0.425 508 Q N -1.182 118.574 119.800 -0.074 0.000 2.436 508 Q HA 0.039 4.382 4.340 0.004 0.000 0.209 508 Q C 1.085 177.050 176.000 -0.058 0.000 0.965 508 Q CA 1.146 56.903 55.803 -0.077 0.000 0.910 508 Q CB 0.894 29.572 28.738 -0.100 0.000 0.980 508 Q HN 0.631 nan 8.270 nan 0.000 0.491 509 G N -0.757 108.029 108.800 -0.022 0.000 2.227 509 G HA2 -0.187 3.775 3.960 0.004 0.000 0.168 509 G HA3 -0.187 3.775 3.960 0.004 0.000 0.168 509 G C -0.570 174.358 174.900 0.047 0.000 1.006 509 G CA -0.338 44.753 45.100 -0.014 0.000 0.684 509 G HN 0.247 nan 8.290 nan 0.000 0.489 510 W N 3.483 124.713 121.300 -0.116 0.000 2.251 510 W HA 0.602 5.265 4.660 0.004 0.000 0.327 510 W C 0.357 176.843 176.519 -0.055 0.000 1.361 510 W CA -0.410 56.880 57.345 -0.091 0.000 1.234 510 W CB 0.556 29.956 29.460 -0.099 0.000 1.212 510 W HN 0.024 nan 8.180 nan 0.000 0.557 511 K N 6.446 126.524 120.400 -0.538 0.000 2.206 511 K HA 0.457 4.779 4.320 0.004 0.000 0.268 511 K C 0.099 176.051 176.600 -1.079 0.000 1.111 511 K CA -0.443 55.497 56.287 -0.579 0.000 0.955 511 K CB 0.247 32.554 32.500 -0.321 0.000 1.406 511 K HN 0.481 nan 8.250 nan 0.000 0.427 512 A N 4.270 126.395 122.820 -1.158 0.000 2.492 512 A HA 0.141 4.464 4.320 0.004 0.000 0.254 512 A C -1.145 176.078 177.584 -0.602 0.000 1.091 512 A CA -1.003 50.276 52.037 -1.264 0.000 0.768 512 A CB -0.011 18.634 19.000 -0.591 0.000 1.028 512 A HN 0.523 nan 8.150 nan 0.000 0.498 513 P HA -0.042 nan 4.420 nan 0.000 0.245 513 P C -0.139 177.051 177.300 -0.183 0.000 1.212 513 P CA -0.062 62.927 63.100 -0.184 0.000 0.774 513 P CB -0.015 31.668 31.700 -0.028 0.000 0.999 514 R N -0.402 119.913 120.500 -0.308 0.000 3.225 514 R HA -0.125 4.218 4.340 0.004 0.000 0.245 514 R C 0.812 176.976 176.300 -0.226 0.000 0.928 514 R CA 0.341 56.063 56.100 -0.629 0.000 0.632 514 R CB -2.336 27.555 30.300 -0.681 0.000 1.038 514 R HN 0.367 nan 8.270 nan 0.000 0.461 515 G N -0.529 108.308 108.800 0.062 0.000 2.753 515 G HA2 0.369 4.332 3.960 0.004 0.000 0.285 515 G HA3 0.369 4.332 3.960 0.004 0.000 0.285 515 G C 0.242 175.241 174.900 0.165 0.000 1.344 515 G CA -0.611 44.553 45.100 0.107 0.000 1.050 515 G HN 0.241 nan 8.290 nan 0.000 0.532 516 R N -1.560 118.992 120.500 0.087 0.000 2.246 516 R HA 0.208 4.550 4.340 0.004 0.000 0.199 516 R C -0.271 175.750 176.300 -0.465 0.000 0.984 516 R CA 0.449 56.473 56.100 -0.128 0.000 1.015 516 R CB -0.019 30.200 30.300 -0.136 0.000 0.930 516 R HN 0.339 nan 8.270 nan 0.000 0.475 517 F N 1.104 121.101 119.950 0.079 0.000 2.627 517 F HA 0.270 4.799 4.527 0.004 0.000 0.344 517 F C -1.178 174.737 175.800 0.192 0.000 1.505 517 F CA -1.127 56.761 58.000 -0.186 0.000 1.111 517 F CB 0.945 39.635 39.000 -0.516 0.000 1.585 517 F HN -0.214 nan 8.300 nan 0.000 0.582 518 D N 1.605 122.294 120.400 0.482 0.000 2.249 518 D HA 0.228 4.871 4.640 0.004 0.000 0.246 518 D C 0.136 176.747 176.300 0.518 0.000 1.114 518 D CA -0.103 54.203 54.000 0.509 0.000 0.854 518 D CB 2.560 43.697 40.800 0.563 0.000 1.132 518 D HN -0.038 nan 8.370 nan 0.000 0.461 519 V N 3.687 123.833 119.914 0.387 0.000 2.479 519 V HA 0.002 4.124 4.120 0.004 0.000 0.281 519 V C 1.004 177.118 176.094 0.033 0.000 1.031 519 V CA -0.297 62.079 62.300 0.128 0.000 1.038 519 V CB 0.104 31.960 31.823 0.055 0.000 0.981 519 V HN 0.353 nan 8.190 nan 0.000 0.478 520 L N 8.603 129.752 121.223 -0.122 0.000 2.482 520 L HA 0.251 4.594 4.340 0.004 0.000 0.273 520 L C -1.663 174.983 176.870 -0.373 0.000 1.228 520 L CA -1.084 53.541 54.840 -0.357 0.000 0.827 520 L CB 0.433 42.398 42.059 -0.158 0.000 1.099 520 L HN 0.484 nan 8.230 nan 0.000 0.494 521 P HA 0.235 nan 4.420 nan 0.000 0.279 521 P C -1.057 176.151 177.300 -0.154 0.000 1.252 521 P CA -0.576 62.275 63.100 -0.416 0.000 0.811 521 P CB 1.021 32.288 31.700 -0.722 0.000 1.035 522 L N 1.593 122.809 121.223 -0.012 0.000 2.349 522 L HA 0.335 4.678 4.340 0.004 0.000 0.275 522 L C 0.654 177.592 176.870 0.114 0.000 1.115 522 L CA -0.495 54.407 54.840 0.104 0.000 0.820 522 L CB 0.350 42.521 42.059 0.187 0.000 1.135 522 L HN 0.248 nan 8.230 nan 0.000 0.445 523 L N 5.410 126.737 121.223 0.175 0.000 2.318 523 L HA 0.491 4.833 4.340 0.004 0.000 0.277 523 L C -0.934 175.941 176.870 0.009 0.000 1.008 523 L CA -0.407 54.462 54.840 0.049 0.000 0.846 523 L CB 0.979 43.131 42.059 0.155 0.000 1.220 523 L HN 0.525 nan 8.230 nan 0.000 0.423 524 L N 4.337 125.552 121.223 -0.013 0.000 2.322 524 L HA 0.493 4.836 4.340 0.004 0.000 0.281 524 L C -0.301 176.478 176.870 -0.152 0.000 1.014 524 L CA -0.421 54.404 54.840 -0.025 0.000 0.815 524 L CB 1.919 44.000 42.059 0.036 0.000 1.247 524 L HN 0.538 nan 8.230 nan 0.000 0.421 525 Q N 2.807 122.525 119.800 -0.136 0.000 2.348 525 Q HA 0.701 5.044 4.340 0.004 0.000 0.265 525 Q C -1.274 174.574 176.000 -0.253 0.000 0.998 525 Q CA -0.575 55.115 55.803 -0.188 0.000 0.831 525 Q CB 1.928 30.663 28.738 -0.004 0.000 1.251 525 Q HN 0.784 nan 8.270 nan 0.000 0.456 526 A N 4.209 126.806 122.820 -0.372 0.000 2.330 526 A HA 0.358 4.681 4.320 0.004 0.000 0.327 526 A C 0.152 177.191 177.584 -0.909 0.000 1.155 526 A CA -0.442 51.121 52.037 -0.791 0.000 0.803 526 A CB 0.735 19.510 19.000 -0.375 0.000 1.208 526 A HN 1.106 nan 8.150 nan 0.000 0.477 527 N N 1.004 118.668 118.700 -1.727 0.000 2.716 527 N HA -0.257 4.485 4.740 0.004 0.000 0.250 527 N C 1.017 176.361 175.510 -0.276 0.000 1.033 527 N CA 1.312 53.962 53.050 -0.667 0.000 0.727 527 N CB -0.663 37.690 38.487 -0.225 0.000 0.950 527 N HN 2.209 nan 8.380 nan 0.000 0.541 528 G N -1.158 107.481 108.800 -0.268 0.000 2.189 528 G HA2 -0.328 3.634 3.960 0.004 0.000 0.267 528 G HA3 -0.328 3.634 3.960 0.004 0.000 0.267 528 G C 0.173 175.025 174.900 -0.080 0.000 0.975 528 G CA 0.609 45.623 45.100 -0.144 0.000 0.644 528 G HN 0.618 nan 8.290 nan 0.000 0.537 529 N N 1.015 119.634 118.700 -0.135 0.000 2.408 529 N HA 0.316 5.058 4.740 0.004 0.000 0.260 529 N C -0.126 175.315 175.510 -0.115 0.000 1.242 529 N CA -0.396 52.606 53.050 -0.080 0.000 0.959 529 N CB 0.378 38.808 38.487 -0.094 0.000 1.201 529 N HN 0.146 nan 8.380 nan 0.000 0.511 530 D N 1.361 121.714 120.400 -0.079 0.000 2.443 530 D HA 0.108 4.751 4.640 0.004 0.000 0.239 530 D C -1.813 174.268 176.300 -0.366 0.000 1.136 530 D CA -0.486 53.369 54.000 -0.242 0.000 0.879 530 D CB 0.131 40.937 40.800 0.010 0.000 1.195 530 D HN 0.280 nan 8.370 nan 0.000 0.443 531 P HA 0.092 nan 4.420 nan 0.000 0.269 531 P C -0.630 176.438 177.300 -0.387 0.000 1.215 531 P CA -0.068 62.642 63.100 -0.650 0.000 0.780 531 P CB 1.088 31.977 31.700 -1.352 0.000 0.898 532 E N 0.783 120.802 120.200 -0.302 0.000 2.288 532 E HA 0.454 4.806 4.350 0.004 0.000 0.268 532 E C -0.600 175.703 176.600 -0.494 0.000 0.885 532 E CA -0.978 55.204 56.400 -0.364 0.000 0.767 532 E CB 1.738 31.225 29.700 -0.355 0.000 1.220 532 E HN 0.357 nan 8.360 nan 0.000 0.427 533 L N 2.658 123.499 121.223 -0.637 0.000 2.326 533 L HA 0.474 4.816 4.340 0.004 0.000 0.278 533 L C -0.905 175.369 176.870 -0.993 0.000 1.092 533 L CA -0.190 54.308 54.840 -0.570 0.000 0.810 533 L CB 0.250 42.104 42.059 -0.342 0.000 1.153 533 L HN 0.438 nan 8.230 nan 0.000 0.439 534 F N 0.871 120.614 119.950 -0.344 0.000 2.581 534 F HA 0.346 4.876 4.527 0.004 0.000 0.311 534 F C -0.122 175.465 175.800 -0.355 0.000 1.113 534 F CA -0.652 57.011 58.000 -0.562 0.000 0.935 534 F CB 1.811 40.174 39.000 -1.063 0.000 1.232 534 F HN 0.355 nan 8.300 nan 0.000 0.445 535 Q N 3.475 123.209 119.800 -0.111 0.000 2.257 535 Q HA 0.558 4.901 4.340 0.004 0.000 0.255 535 Q C -0.845 175.290 176.000 0.226 0.000 0.920 535 Q CA -0.603 55.231 55.803 0.053 0.000 0.927 535 Q CB 1.319 30.112 28.738 0.092 0.000 1.229 535 Q HN 0.705 nan 8.270 nan 0.000 0.433 536 I N 6.104 126.825 120.570 0.251 0.000 2.496 536 I HA 0.144 4.316 4.170 0.004 0.000 0.285 536 I C -1.963 174.276 176.117 0.203 0.000 1.080 536 I CA -2.054 59.421 61.300 0.291 0.000 1.404 536 I CB 0.773 38.852 38.000 0.133 0.000 1.403 536 I HN 0.483 nan 8.210 nan 0.000 0.539 537 P HA 0.003 nan 4.420 nan 0.000 0.258 537 P C -2.021 175.336 177.300 0.095 0.000 1.187 537 P CA -0.678 62.504 63.100 0.137 0.000 0.767 537 P CB 0.088 31.849 31.700 0.102 0.000 0.770 538 P HA -0.245 nan 4.420 nan 0.000 0.217 538 P C 1.390 178.727 177.300 0.062 0.000 1.151 538 P CA 1.412 64.561 63.100 0.082 0.000 0.849 538 P CB -0.212 31.540 31.700 0.087 0.000 0.787 539 E N -0.639 119.594 120.200 0.055 0.000 2.401 539 E HA -0.139 4.214 4.350 0.004 0.000 0.199 539 E C 1.293 177.912 176.600 0.033 0.000 1.023 539 E CA 1.069 57.493 56.400 0.041 0.000 0.859 539 E CB -0.860 28.862 29.700 0.036 0.000 0.780 539 E HN 0.240 nan 8.360 nan 0.000 0.523 540 L N 0.855 122.098 121.223 0.034 0.000 2.529 540 L HA 0.104 4.446 4.340 0.004 0.000 0.223 540 L C 0.556 177.442 176.870 0.026 0.000 1.113 540 L CA 0.279 55.133 54.840 0.023 0.000 0.861 540 L CB 0.555 42.619 42.059 0.009 0.000 1.012 540 L HN -0.120 nan 8.230 nan 0.000 0.461 541 V N 1.683 121.617 119.914 0.033 0.000 2.339 541 V HA 0.174 4.296 4.120 0.004 0.000 0.261 541 V C -0.002 176.120 176.094 0.046 0.000 1.058 541 V CA -0.671 61.648 62.300 0.032 0.000 0.897 541 V CB 1.035 32.874 31.823 0.026 0.000 1.052 541 V HN -0.003 nan 8.190 nan 0.000 0.480 542 L N 6.097 127.352 121.223 0.053 0.000 2.319 542 L HA 0.453 4.795 4.340 0.004 0.000 0.280 542 L C 0.154 177.059 176.870 0.058 0.000 1.099 542 L CA 0.777 55.642 54.840 0.042 0.000 0.828 542 L CB 0.448 42.528 42.059 0.036 0.000 1.150 542 L HN 0.660 nan 8.230 nan 0.000 0.442 543 E N 3.249 123.463 120.200 0.025 0.000 2.336 543 E HA 0.638 4.990 4.350 0.004 0.000 0.267 543 E C -1.499 175.049 176.600 -0.086 0.000 0.906 543 E CA -1.007 55.410 56.400 0.029 0.000 0.781 543 E CB 2.544 32.297 29.700 0.089 0.000 1.261 543 E HN 0.355 nan 8.360 nan 0.000 0.436 544 V N 2.639 122.471 119.914 -0.135 0.000 2.483 544 V HA 0.322 4.444 4.120 0.004 0.000 0.297 544 V C -2.489 173.558 176.094 -0.078 0.000 1.027 544 V CA -2.083 60.074 62.300 -0.238 0.000 0.855 544 V CB 1.478 32.884 31.823 -0.695 0.000 0.995 544 V HN 0.536 nan 8.190 nan 0.000 0.424 545 P HA 0.293 nan 4.420 nan 0.000 0.276 545 P C -0.734 176.601 177.300 0.059 0.000 1.230 545 P CA -0.204 62.893 63.100 -0.005 0.000 0.776 545 P CB 0.485 32.181 31.700 -0.006 0.000 0.888 546 I N 4.600 125.251 120.570 0.135 0.000 2.315 546 I HA 0.354 4.527 4.170 0.004 0.000 0.291 546 I C 0.952 177.264 176.117 0.326 0.000 1.006 546 I CA -0.341 61.109 61.300 0.250 0.000 1.265 546 I CB 0.236 38.472 38.000 0.394 0.000 1.387 546 I HN 0.444 nan 8.210 nan 0.000 0.475 547 R N 5.133 125.780 120.500 0.246 0.000 2.836 547 R HA 0.514 4.856 4.340 0.004 0.000 0.269 547 R C -1.190 175.140 176.300 0.049 0.000 1.010 547 R CA -0.701 55.555 56.100 0.261 0.000 0.930 547 R CB 2.110 32.532 30.300 0.203 0.000 1.218 547 R HN 0.562 nan 8.270 nan 0.000 0.473 548 H N 1.902 120.863 119.070 -0.181 0.000 2.472 548 H HA 0.306 4.864 4.556 0.004 0.000 0.338 548 H C -1.700 173.356 175.328 -0.453 0.000 1.133 548 H CA -2.055 53.712 56.048 -0.469 0.000 1.216 548 H CB 2.373 31.742 29.762 -0.656 0.000 1.497 548 H HN 0.357 nan 8.280 nan 0.000 0.500 549 P HA -0.044 nan 4.420 nan 0.000 0.226 549 P C 0.292 177.367 177.300 -0.375 0.000 1.153 549 P CA 1.171 63.675 63.100 -0.992 0.000 0.777 549 P CB 0.729 31.562 31.700 -1.446 0.000 0.794 550 K N -2.054 118.285 120.400 -0.103 0.000 2.511 550 K HA 0.215 4.537 4.320 0.004 0.000 0.209 550 K C 0.435 177.009 176.600 -0.043 0.000 1.301 550 K CA -0.046 56.154 56.287 -0.145 0.000 0.967 550 K CB 0.568 32.899 32.500 -0.282 0.000 1.109 550 K HN 0.095 nan 8.250 nan 0.000 0.561 551 F N 2.597 122.388 119.950 -0.265 0.000 2.313 551 F HA 0.118 4.647 4.527 0.004 0.000 0.369 551 F C 1.172 176.676 175.800 -0.494 0.000 1.109 551 F CA -0.730 56.892 58.000 -0.631 0.000 1.132 551 F CB 0.801 39.006 39.000 -1.325 0.000 1.291 551 F HN 0.061 nan 8.300 nan 0.000 0.496 552 D N 4.641 125.012 120.400 -0.048 0.000 2.350 552 D HA -0.140 4.503 4.640 0.004 0.000 0.216 552 D C 1.543 177.895 176.300 0.086 0.000 0.968 552 D CA 0.856 54.880 54.000 0.039 0.000 0.894 552 D CB 0.192 41.051 40.800 0.098 0.000 0.909 552 D HN 0.746 nan 8.370 nan 0.000 0.520 553 W N -0.620 120.782 121.300 0.170 0.000 2.770 553 W HA 0.020 4.683 4.660 0.004 0.000 0.256 553 W C 1.508 178.103 176.519 0.127 0.000 1.291 553 W CA -0.551 56.853 57.345 0.099 0.000 1.396 553 W CB -1.340 28.130 29.460 0.016 0.000 1.114 553 W HN -0.170 nan 8.180 nan 0.000 0.637 554 F N 3.919 123.653 119.950 -0.359 0.000 2.126 554 F HA -0.263 4.267 4.527 0.004 0.000 0.299 554 F C 2.770 178.596 175.800 0.043 0.000 1.096 554 F CA 3.314 61.184 58.000 -0.216 0.000 1.255 554 F CB -0.206 38.601 39.000 -0.322 0.000 0.997 554 F HN -0.152 nan 8.300 nan 0.000 0.479 555 K N -0.411 120.139 120.400 0.251 0.000 2.152 555 K HA -0.203 4.120 4.320 0.004 0.000 0.206 555 K C 1.191 177.860 176.600 0.115 0.000 1.048 555 K CA 1.965 58.366 56.287 0.190 0.000 0.933 555 K CB -0.656 31.936 32.500 0.153 0.000 0.721 555 K HN 0.231 nan 8.250 nan 0.000 0.447 556 D N 1.090 121.567 120.400 0.128 0.000 2.378 556 D HA -0.025 4.618 4.640 0.004 0.000 0.227 556 D C 1.614 177.954 176.300 0.066 0.000 1.012 556 D CA 0.519 54.583 54.000 0.106 0.000 0.905 556 D CB 0.127 41.009 40.800 0.138 0.000 0.895 556 D HN 0.308 nan 8.370 nan 0.000 0.532 557 L N -0.122 121.107 121.223 0.011 0.000 2.478 557 L HA 0.035 4.377 4.340 0.004 0.000 0.223 557 L C 1.517 178.383 176.870 -0.007 0.000 1.140 557 L CA 0.439 55.246 54.840 -0.054 0.000 0.842 557 L CB -0.222 41.676 42.059 -0.268 0.000 0.953 557 L HN 0.091 nan 8.230 nan 0.000 0.452 558 G N 0.740 109.551 108.800 0.018 0.000 2.198 558 G HA2 -0.277 3.685 3.960 0.004 0.000 0.260 558 G HA3 -0.277 3.685 3.960 0.004 0.000 0.260 558 G C 0.097 175.006 174.900 0.014 0.000 1.025 558 G CA -0.024 45.104 45.100 0.047 0.000 0.769 558 G HN 0.247 nan 8.290 nan 0.000 0.507 559 L N -0.503 120.688 121.223 -0.053 0.000 2.357 559 L HA 0.790 5.132 4.340 0.004 0.000 0.273 559 L C 0.635 177.391 176.870 -0.190 0.000 1.080 559 L CA -0.492 54.253 54.840 -0.158 0.000 0.803 559 L CB 1.586 43.536 42.059 -0.182 0.000 1.174 559 L HN 0.497 nan 8.230 nan 0.000 0.443 560 K N 1.077 121.248 120.400 -0.382 0.000 2.607 560 K HA 0.484 4.807 4.320 0.004 0.000 0.287 560 K C -2.086 174.579 176.600 0.109 0.000 0.996 560 K CA -1.060 55.137 56.287 -0.150 0.000 0.876 560 K CB 2.213 34.545 32.500 -0.280 0.000 1.496 560 K HN 0.608 nan 8.250 nan 0.000 0.415 561 W N 2.070 123.397 121.300 0.045 0.000 3.074 561 W HA 0.364 5.027 4.660 0.005 0.000 0.332 561 W C -1.282 175.363 176.519 0.211 0.000 1.253 561 W CA -0.880 56.581 57.345 0.194 0.000 1.180 561 W CB 1.693 31.134 29.460 -0.030 0.000 1.445 561 W HN 0.707 nan 8.180 nan 0.000 0.573 562 Y N 0.355 120.593 120.300 -0.104 0.000 2.301 562 Y HA 0.547 5.100 4.550 0.004 0.000 0.328 562 Y C 0.980 177.082 175.900 0.337 0.000 1.242 562 Y CA 0.166 58.262 58.100 -0.006 0.000 1.323 562 Y CB 0.374 38.686 38.460 -0.245 0.000 1.266 562 Y HN 0.426 nan 8.280 nan 0.000 0.527 563 G N 1.660 110.700 108.800 0.400 0.000 2.603 563 G HA2 0.012 3.975 3.960 0.004 0.000 0.214 563 G HA3 0.012 3.975 3.960 0.004 0.000 0.214 563 G C -0.297 174.961 174.900 0.596 0.000 1.140 563 G CA -0.039 45.376 45.100 0.526 0.000 0.800 563 G HN 0.543 nan 8.290 nan 0.000 0.533 564 L N 2.709 124.231 121.223 0.498 0.000 2.264 564 L HA 0.470 4.813 4.340 0.004 0.000 0.287 564 L C -2.313 174.730 176.870 0.287 0.000 1.039 564 L CA -2.688 52.353 54.840 0.334 0.000 0.829 564 L CB 1.470 43.653 42.059 0.206 0.000 1.211 564 L HN -0.183 nan 8.230 nan 0.000 0.427 565 P HA 0.282 nan 4.420 nan 0.000 0.286 565 P C -1.244 175.954 177.300 -0.169 0.000 1.321 565 P CA -0.297 62.667 63.100 -0.227 0.000 0.790 565 P CB 1.317 32.441 31.700 -0.961 0.000 0.897 566 A N 4.740 127.463 122.820 -0.161 0.000 2.709 566 A HA 0.347 4.670 4.320 0.004 0.000 0.332 566 A C -0.044 177.276 177.584 -0.439 0.000 1.241 566 A CA -0.663 51.194 52.037 -0.300 0.000 0.782 566 A CB 0.381 19.223 19.000 -0.264 0.000 1.109 566 A HN 0.311 nan 8.150 nan 0.000 0.472 567 V N 2.536 122.033 119.914 -0.695 0.000 2.557 567 V HA 0.105 4.228 4.120 0.004 0.000 0.301 567 V C 1.284 176.946 176.094 -0.721 0.000 1.026 567 V CA 1.590 63.447 62.300 -0.739 0.000 1.137 567 V CB 0.842 32.061 31.823 -1.007 0.000 0.917 567 V HN 1.056 nan 8.190 nan 0.000 0.484 568 S N 1.612 117.091 115.700 -0.368 0.000 2.819 568 S HA 0.096 4.568 4.470 0.004 0.000 0.249 568 S C 0.657 175.204 174.600 -0.089 0.000 1.030 568 S CA -0.088 57.985 58.200 -0.212 0.000 1.052 568 S CB -0.091 63.012 63.200 -0.161 0.000 1.017 568 S HN 0.831 nan 8.310 nan 0.000 0.576 569 N N 0.958 119.607 118.700 -0.084 0.000 2.200 569 N HA 0.327 5.069 4.740 0.004 0.000 0.224 569 N C -0.051 175.485 175.510 0.043 0.000 1.179 569 N CA -0.365 52.667 53.050 -0.029 0.000 0.877 569 N CB -0.192 38.257 38.487 -0.063 0.000 1.072 569 N HN 0.373 nan 8.380 nan 0.000 0.519 570 M N 0.136 119.796 119.600 0.099 0.000 2.494 570 M HA 0.366 4.848 4.480 0.004 0.000 0.300 570 M C -0.830 175.605 176.300 0.225 0.000 1.189 570 M CA -1.083 54.333 55.300 0.193 0.000 0.982 570 M CB 1.414 34.175 32.600 0.269 0.000 1.534 570 M HN -0.011 nan 8.290 nan 0.000 0.488 571 L N 2.224 123.575 121.223 0.214 0.000 2.322 571 L HA 0.554 4.897 4.340 0.004 0.000 0.281 571 L C -1.459 175.524 176.870 0.189 0.000 1.014 571 L CA -0.682 54.266 54.840 0.180 0.000 0.815 571 L CB 1.444 43.558 42.059 0.092 0.000 1.247 571 L HN 0.568 nan 8.230 nan 0.000 0.421 572 L N 4.856 126.188 121.223 0.182 0.000 2.265 572 L HA 0.512 4.854 4.340 0.004 0.000 0.289 572 L C -0.427 176.456 176.870 0.021 0.000 1.033 572 L CA 0.206 55.034 54.840 -0.020 0.000 0.814 572 L CB 1.009 43.057 42.059 -0.019 0.000 1.203 572 L HN 0.798 nan 8.230 nan 0.000 0.423 573 E N 5.931 126.063 120.200 -0.113 0.000 2.133 573 E HA 0.494 4.847 4.350 0.004 0.000 0.274 573 E C -1.440 175.075 176.600 -0.141 0.000 0.930 573 E CA -0.511 55.839 56.400 -0.084 0.000 0.770 573 E CB 1.013 30.657 29.700 -0.093 0.000 1.104 573 E HN 0.723 nan 8.360 nan 0.000 0.403 574 I N 3.524 124.014 120.570 -0.133 0.000 2.478 574 I HA 0.295 4.468 4.170 0.004 0.000 0.287 574 I C 0.693 176.537 176.117 -0.455 0.000 1.042 574 I CA -0.682 60.401 61.300 -0.361 0.000 1.067 574 I CB 1.989 39.782 38.000 -0.345 0.000 1.233 574 I HN 0.884 nan 8.210 nan 0.000 0.431 575 G N 4.238 112.716 108.800 -0.536 0.000 2.341 575 G HA2 -0.137 3.825 3.960 0.004 0.000 0.292 575 G HA3 -0.137 3.825 3.960 0.004 0.000 0.292 575 G C 1.041 175.944 174.900 0.005 0.000 1.021 575 G CA 0.826 45.818 45.100 -0.180 0.000 0.905 575 G HN 1.534 nan 8.290 nan 0.000 0.508 576 G N -1.909 106.859 108.800 -0.054 0.000 2.253 576 G HA2 -0.254 3.709 3.960 0.004 0.000 0.251 576 G HA3 -0.254 3.709 3.960 0.004 0.000 0.251 576 G C 0.572 175.410 174.900 -0.103 0.000 0.998 576 G CA 0.465 45.548 45.100 -0.028 0.000 0.621 576 G HN 1.316 nan 8.290 nan 0.000 0.524 577 L N 1.137 122.239 121.223 -0.202 0.000 2.397 577 L HA 0.481 4.823 4.340 0.004 0.000 0.271 577 L C 0.348 176.981 176.870 -0.395 0.000 1.148 577 L CA -0.170 54.441 54.840 -0.383 0.000 0.825 577 L CB 0.792 42.502 42.059 -0.582 0.000 1.117 577 L HN 0.218 nan 8.230 nan 0.000 0.456 578 E N 3.193 123.121 120.200 -0.454 0.000 2.129 578 E HA 0.325 4.677 4.350 0.004 0.000 0.268 578 E C -1.395 174.948 176.600 -0.429 0.000 0.900 578 E CA -0.355 55.859 56.400 -0.310 0.000 0.755 578 E CB 1.313 30.918 29.700 -0.158 0.000 1.117 578 E HN 0.290 nan 8.360 nan 0.000 0.410 579 F N 2.044 121.961 119.950 -0.054 0.000 2.309 579 F HA 0.081 4.610 4.527 0.004 0.000 0.366 579 F C 1.590 177.420 175.800 0.050 0.000 1.104 579 F CA -0.481 57.510 58.000 -0.015 0.000 1.179 579 F CB 0.999 39.973 39.000 -0.044 0.000 1.437 579 F HN 0.425 nan 8.300 nan 0.000 0.528 580 S N 1.292 117.098 115.700 0.176 0.000 2.474 580 S HA 0.154 4.627 4.470 0.004 0.000 0.235 580 S C 0.837 175.561 174.600 0.208 0.000 0.997 580 S CA 0.326 58.622 58.200 0.160 0.000 0.949 580 S CB 0.006 63.275 63.200 0.115 0.000 0.766 580 S HN 0.481 nan 8.310 nan 0.000 0.517 581 A N 0.924 123.919 122.820 0.292 0.000 2.363 581 A HA 0.592 4.915 4.320 0.004 0.000 0.296 581 A C -0.080 177.737 177.584 0.389 0.000 1.237 581 A CA -0.621 51.624 52.037 0.347 0.000 0.773 581 A CB 0.270 19.518 19.000 0.413 0.000 1.153 581 A HN 1.008 nan 8.150 nan 0.000 0.473 582 C N 0.887 120.366 119.300 0.298 0.000 3.327 582 C HA 0.461 4.924 4.460 0.004 0.000 0.192 582 C C -2.703 172.429 174.990 0.238 0.000 1.603 582 C CA -1.837 57.329 59.018 0.247 0.000 1.222 582 C CB -0.270 27.648 27.740 0.296 0.000 1.981 582 C HN 0.578 nan 8.230 nan 0.000 0.563 583 P HA 0.231 nan 4.420 nan 0.000 0.262 583 P C -0.576 176.763 177.300 0.066 0.000 1.182 583 P CA 1.107 64.185 63.100 -0.036 0.000 0.761 583 P CB 0.340 31.993 31.700 -0.078 0.000 0.795 584 F N 0.175 120.076 119.950 -0.083 0.000 2.588 584 F HA 0.775 5.305 4.527 0.004 0.000 0.314 584 F C -0.680 175.043 175.800 -0.129 0.000 1.069 584 F CA -1.253 56.698 58.000 -0.082 0.000 0.931 584 F CB 1.667 40.478 39.000 -0.315 0.000 1.260 584 F HN 0.387 nan 8.300 nan 0.000 0.465 585 S N 0.332 116.125 115.700 0.155 0.000 2.556 585 S HA 0.931 5.403 4.470 0.004 0.000 0.271 585 S C -0.693 173.880 174.600 -0.045 0.000 1.135 585 S CA -0.176 58.045 58.200 0.035 0.000 0.858 585 S CB 1.472 64.755 63.200 0.138 0.000 1.114 585 S HN 1.430 nan 8.310 nan 0.000 0.468 586 G N 0.189 108.913 108.800 -0.126 0.000 3.259 586 G HA2 0.743 4.705 3.960 0.004 0.000 0.193 586 G HA3 0.743 4.705 3.960 0.004 0.000 0.193 586 G C -1.427 173.488 174.900 0.025 0.000 1.457 586 G CA -0.280 44.675 45.100 -0.243 0.000 0.771 586 G HN 1.153 nan 8.290 nan 0.000 0.765 587 W N -1.502 119.804 121.300 0.010 0.000 3.118 587 W HA 0.782 5.444 4.660 0.004 0.000 0.328 587 W C -1.611 174.916 176.519 0.012 0.000 1.239 587 W CA -2.227 55.141 57.345 0.038 0.000 1.176 587 W CB 0.346 29.868 29.460 0.104 0.000 1.433 587 W HN 0.438 nan 8.180 nan 0.000 0.562 588 Y N 2.656 123.135 120.300 0.297 0.000 2.397 588 Y HA 0.268 4.821 4.550 0.004 0.000 0.335 588 Y C 0.955 176.906 175.900 0.085 0.000 1.213 588 Y CA -0.428 57.729 58.100 0.095 0.000 1.391 588 Y CB 1.131 39.546 38.460 -0.075 0.000 1.293 588 Y HN 0.439 nan 8.280 nan 0.000 0.557 589 M N 2.294 122.032 119.600 0.230 0.000 2.238 589 M HA 0.343 4.825 4.480 0.004 0.000 0.350 589 M C 1.127 177.423 176.300 -0.007 0.000 1.138 589 M CA -0.037 55.332 55.300 0.115 0.000 1.040 589 M CB 1.309 33.955 32.600 0.077 0.000 1.639 589 M HN 0.876 nan 8.290 nan 0.000 0.451 590 G N 1.532 110.287 108.800 -0.076 0.000 2.574 590 G HA2 -0.331 3.632 3.960 0.004 0.000 0.220 590 G HA3 -0.331 3.632 3.960 0.004 0.000 0.220 590 G C 1.162 175.914 174.900 -0.248 0.000 1.173 590 G CA 1.875 46.852 45.100 -0.205 0.000 0.772 590 G HN 0.900 nan 8.290 nan 0.000 0.585 591 T N -0.724 113.717 114.554 -0.187 0.000 2.849 591 T HA -0.081 4.272 4.350 0.004 0.000 0.270 591 T C 1.934 176.480 174.700 -0.256 0.000 1.066 591 T CA 1.741 63.690 62.100 -0.252 0.000 1.130 591 T CB -0.348 68.333 68.868 -0.313 0.000 0.864 591 T HN 0.563 nan 8.240 nan 0.000 0.481 592 E N 0.879 120.953 120.200 -0.208 0.000 2.085 592 E HA -0.065 4.288 4.350 0.004 0.000 0.194 592 E C 2.095 178.463 176.600 -0.386 0.000 0.994 592 E CA 1.494 57.790 56.400 -0.174 0.000 0.801 592 E CB -0.299 29.441 29.700 0.068 0.000 0.743 592 E HN 0.613 nan 8.360 nan 0.000 0.453 593 I N 0.133 120.309 120.570 -0.657 0.000 2.364 593 I HA -0.042 4.131 4.170 0.004 0.000 0.241 593 I C 2.609 178.180 176.117 -0.909 0.000 1.082 593 I CA 0.859 61.485 61.300 -1.124 0.000 1.401 593 I CB -0.524 36.618 38.000 -1.431 0.000 1.126 593 I HN 0.098 nan 8.210 nan 0.000 0.429 594 G N 0.615 109.081 108.800 -0.557 0.000 2.422 594 G HA2 -0.124 3.839 3.960 0.004 0.000 0.218 594 G HA3 -0.124 3.839 3.960 0.004 0.000 0.218 594 G C 1.588 176.420 174.900 -0.113 0.000 1.146 594 G CA 0.970 45.933 45.100 -0.229 0.000 0.769 594 G HN 0.215 nan 8.290 nan 0.000 0.547 595 V N 0.189 119.992 119.914 -0.185 0.000 2.391 595 V HA 0.069 4.192 4.120 0.004 0.000 0.237 595 V C 2.794 178.819 176.094 -0.114 0.000 1.046 595 V CA 0.938 63.158 62.300 -0.133 0.000 1.053 595 V CB -0.296 31.418 31.823 -0.180 0.000 0.704 595 V HN 0.113 nan 8.190 nan 0.000 0.475 596 R N 0.858 121.259 120.500 -0.164 0.000 2.056 596 R HA -0.056 4.287 4.340 0.004 0.000 0.227 596 R C 1.945 178.193 176.300 -0.087 0.000 1.149 596 R CA 1.628 57.655 56.100 -0.122 0.000 0.937 596 R CB -1.194 29.023 30.300 -0.138 0.000 0.835 596 R HN 0.492 nan 8.270 nan 0.000 0.430 597 D N -0.002 120.267 120.400 -0.219 0.000 2.144 597 D HA -0.135 4.508 4.640 0.004 0.000 0.199 597 D C 2.016 178.331 176.300 0.025 0.000 0.984 597 D CA 1.201 55.083 54.000 -0.196 0.000 0.834 597 D CB -0.212 40.154 40.800 -0.724 0.000 0.955 597 D HN 0.383 nan 8.370 nan 0.000 0.465 598 Y N -0.376 119.827 120.300 -0.162 0.000 2.347 598 Y HA -0.009 4.543 4.550 0.004 0.000 0.294 598 Y C 2.217 178.159 175.900 0.069 0.000 1.117 598 Y CA 0.203 58.288 58.100 -0.025 0.000 1.184 598 Y CB 0.390 38.803 38.460 -0.077 0.000 1.047 598 Y HN -0.001 nan 8.280 nan 0.000 0.546 599 C N -0.541 118.866 119.300 0.179 0.000 2.926 599 C HA 0.153 4.616 4.460 0.004 0.000 0.272 599 C C 0.208 175.241 174.990 0.072 0.000 1.249 599 C CA -0.695 58.391 59.018 0.115 0.000 1.691 599 C CB -0.905 26.875 27.740 0.068 0.000 1.983 599 C HN 0.238 nan 8.230 nan 0.000 0.615 600 D N 1.894 122.334 120.400 0.066 0.000 2.455 600 D HA 0.032 4.674 4.640 0.004 0.000 0.241 600 D C 1.094 177.434 176.300 0.066 0.000 1.138 600 D CA 0.379 54.406 54.000 0.044 0.000 0.877 600 D CB 0.499 41.325 40.800 0.042 0.000 1.187 600 D HN 0.179 nan 8.370 nan 0.000 0.451 601 N N 0.483 119.210 118.700 0.045 0.000 2.205 601 N HA -0.121 4.622 4.740 0.004 0.000 0.186 601 N C 0.814 176.355 175.510 0.051 0.000 1.015 601 N CA 0.746 53.826 53.050 0.050 0.000 0.862 601 N CB 0.073 38.582 38.487 0.037 0.000 0.986 601 N HN 0.173 nan 8.380 nan 0.000 0.429 602 S N 0.248 115.978 115.700 0.050 0.000 2.634 602 S HA 0.209 4.682 4.470 0.004 0.000 0.221 602 S C 0.879 175.519 174.600 0.066 0.000 0.952 602 S CA -0.117 58.113 58.200 0.049 0.000 0.930 602 S CB 0.749 63.977 63.200 0.046 0.000 0.780 602 S HN 0.170 nan 8.310 nan 0.000 0.498 603 R N -0.293 120.264 120.500 0.096 0.000 3.066 603 R HA 0.387 4.729 4.340 0.004 0.000 0.143 603 R C 0.726 177.107 176.300 0.135 0.000 1.187 603 R CA -0.627 55.568 56.100 0.159 0.000 0.722 603 R CB -0.969 29.480 30.300 0.248 0.000 1.366 603 R HN 0.127 nan 8.270 nan 0.000 0.421 604 Y N 1.511 121.918 120.300 0.178 0.000 2.333 604 Y HA -0.135 4.417 4.550 0.004 0.000 0.290 604 Y C 0.695 176.658 175.900 0.105 0.000 1.144 604 Y CA 1.290 59.487 58.100 0.161 0.000 1.228 604 Y CB -0.398 38.217 38.460 0.259 0.000 0.985 604 Y HN 0.525 nan 8.280 nan 0.000 0.542 605 N N 0.323 119.162 118.700 0.232 0.000 2.642 605 N HA -0.219 4.523 4.740 0.004 0.000 0.269 605 N C 0.179 175.774 175.510 0.140 0.000 1.073 605 N CA 0.789 53.928 53.050 0.149 0.000 0.748 605 N CB -1.275 37.270 38.487 0.097 0.000 0.894 605 N HN 0.634 nan 8.380 nan 0.000 0.548 606 I N -2.543 118.116 120.570 0.148 0.000 3.928 606 I HA 0.147 4.320 4.170 0.004 0.000 0.335 606 I C 1.511 177.704 176.117 0.127 0.000 1.325 606 I CA -0.480 60.884 61.300 0.106 0.000 1.107 606 I CB -0.082 37.938 38.000 0.033 0.000 1.014 606 I HN 0.197 nan 8.210 nan 0.000 0.400 607 L N 1.222 122.537 121.223 0.154 0.000 2.013 607 L HA -0.196 4.147 4.340 0.004 0.000 0.212 607 L C 2.668 179.726 176.870 0.313 0.000 1.073 607 L CA 1.906 56.867 54.840 0.203 0.000 0.753 607 L CB -0.509 41.631 42.059 0.136 0.000 0.890 607 L HN 0.389 nan 8.230 nan 0.000 0.432 608 E N -0.279 120.094 120.200 0.288 0.000 2.017 608 E HA -0.297 4.055 4.350 0.004 0.000 0.193 608 E C 2.039 178.685 176.600 0.077 0.000 0.997 608 E CA 1.428 57.958 56.400 0.216 0.000 0.804 608 E CB -0.172 29.599 29.700 0.119 0.000 0.757 608 E HN 0.477 nan 8.360 nan 0.000 0.448 609 E N 0.901 121.129 120.200 0.047 0.000 2.130 609 E HA -0.197 4.156 4.350 0.004 0.000 0.196 609 E C 2.077 178.663 176.600 -0.024 0.000 0.998 609 E CA 1.247 57.638 56.400 -0.015 0.000 0.806 609 E CB 0.161 29.855 29.700 -0.009 0.000 0.738 609 E HN 0.037 nan 8.360 nan 0.000 0.459 610 V N 0.885 120.842 119.914 0.072 0.000 2.379 610 V HA -0.160 3.963 4.120 0.004 0.000 0.245 610 V C 2.443 178.617 176.094 0.133 0.000 1.044 610 V CA 1.538 63.937 62.300 0.165 0.000 1.036 610 V CB -0.566 31.425 31.823 0.280 0.000 0.664 610 V HN 0.445 nan 8.190 nan 0.000 0.453 611 A N -0.014 122.906 122.820 0.167 0.000 1.933 611 A HA -0.227 4.096 4.320 0.004 0.000 0.218 611 A C 2.279 179.827 177.584 -0.061 0.000 1.175 611 A CA 1.881 54.016 52.037 0.163 0.000 0.628 611 A CB -0.388 18.831 19.000 0.366 0.000 0.814 611 A HN 0.548 nan 8.150 nan 0.000 0.444 612 K N -0.174 120.140 120.400 -0.143 0.000 2.002 612 K HA -0.137 4.186 4.320 0.004 0.000 0.209 612 K C 1.937 178.330 176.600 -0.344 0.000 1.048 612 K CA 1.422 57.570 56.287 -0.232 0.000 0.930 612 K CB -0.200 32.173 32.500 -0.210 0.000 0.714 612 K HN 0.224 nan 8.250 nan 0.000 0.438 613 K N 0.703 120.793 120.400 -0.516 0.000 2.152 613 K HA -0.105 4.218 4.320 0.004 0.000 0.206 613 K C 1.912 177.949 176.600 -0.939 0.000 1.048 613 K CA 1.419 57.109 56.287 -0.995 0.000 0.933 613 K CB -0.204 31.183 32.500 -1.855 0.000 0.721 613 K HN 0.305 nan 8.250 nan 0.000 0.447 614 M N 0.307 119.593 119.600 -0.524 0.000 2.595 614 M HA -0.052 4.431 4.480 0.004 0.000 0.248 614 M C -0.346 175.837 176.300 -0.195 0.000 1.119 614 M CA 0.227 55.366 55.300 -0.268 0.000 1.079 614 M CB -0.371 32.225 32.600 -0.007 0.000 1.472 614 M HN 0.057 nan 8.290 nan 0.000 0.501 615 D N 1.893 122.156 120.400 -0.228 0.000 2.803 615 D HA -0.158 4.484 4.640 0.004 0.000 0.233 615 D C -1.065 175.175 176.300 -0.100 0.000 1.182 615 D CA 0.394 54.290 54.000 -0.172 0.000 0.726 615 D CB -0.656 40.045 40.800 -0.164 0.000 0.987 615 D HN 0.285 nan 8.370 nan 0.000 0.412 616 L N 0.538 121.714 121.223 -0.079 0.000 2.375 616 L HA 0.388 4.731 4.340 0.004 0.000 0.268 616 L C 0.906 177.726 176.870 -0.084 0.000 1.058 616 L CA -0.961 53.873 54.840 -0.010 0.000 0.803 616 L CB 0.839 42.966 42.059 0.115 0.000 1.212 616 L HN 0.086 nan 8.230 nan 0.000 0.451 617 D N 2.042 122.422 120.400 -0.033 0.000 2.416 617 D HA 0.107 4.750 4.640 0.004 0.000 0.240 617 D C 0.437 176.625 176.300 -0.186 0.000 1.250 617 D CA 0.251 54.203 54.000 -0.079 0.000 0.967 617 D CB 0.683 41.479 40.800 -0.007 0.000 1.059 617 D HN 0.360 nan 8.370 nan 0.000 0.512 618 M N 2.550 121.887 119.600 -0.440 0.000 2.505 618 M HA 0.132 4.615 4.480 0.004 0.000 0.230 618 M C 1.693 177.714 176.300 -0.465 0.000 1.153 618 M CA -0.054 54.682 55.300 -0.941 0.000 0.997 618 M CB 0.435 32.323 32.600 -1.188 0.000 1.606 618 M HN 0.160 nan 8.290 nan 0.000 0.481 619 R N 1.779 122.154 120.500 -0.208 0.000 2.090 619 R HA -0.009 4.333 4.340 0.004 0.000 0.228 619 R C 0.269 176.571 176.300 0.004 0.000 1.110 619 R CA 0.915 56.961 56.100 -0.090 0.000 0.973 619 R CB 0.046 30.310 30.300 -0.061 0.000 0.869 619 R HN 0.348 nan 8.270 nan 0.000 0.440 620 K N -0.223 120.217 120.400 0.067 0.000 2.482 620 K HA 0.233 4.556 4.320 0.004 0.000 0.251 620 K C 0.384 177.133 176.600 0.249 0.000 0.936 620 K CA -0.391 55.975 56.287 0.131 0.000 0.791 620 K CB 1.958 34.507 32.500 0.082 0.000 1.213 620 K HN -0.144 nan 8.250 nan 0.000 0.428 621 T N -1.203 113.500 114.554 0.249 0.000 2.778 621 T HA -0.258 4.094 4.350 0.004 0.000 0.269 621 T C 1.798 176.571 174.700 0.122 0.000 1.050 621 T CA 1.905 64.130 62.100 0.208 0.000 1.137 621 T CB -0.644 68.281 68.868 0.094 0.000 0.860 621 T HN 0.673 nan 8.240 nan 0.000 0.468 622 S N 1.978 117.739 115.700 0.103 0.000 2.584 622 S HA -0.086 4.387 4.470 0.004 0.000 0.240 622 S C 2.082 176.732 174.600 0.085 0.000 0.975 622 S CA 0.891 59.134 58.200 0.071 0.000 0.949 622 S CB -0.904 62.330 63.200 0.056 0.000 0.761 622 S HN 0.834 nan 8.310 nan 0.000 0.536 623 S N 1.561 117.346 115.700 0.141 0.000 2.496 623 S HA 0.242 4.715 4.470 0.004 0.000 0.224 623 S C 0.926 175.609 174.600 0.138 0.000 0.996 623 S CA 0.190 58.479 58.200 0.149 0.000 0.927 623 S CB -0.899 62.422 63.200 0.202 0.000 0.774 623 S HN 0.627 nan 8.310 nan 0.000 0.524 624 L N 1.046 122.327 121.223 0.097 0.000 3.717 624 L HA -0.158 4.185 4.340 0.004 0.000 0.411 624 L C 1.532 178.414 176.870 0.020 0.000 1.233 624 L CA 0.574 55.411 54.840 -0.006 0.000 0.917 624 L CB -2.490 39.574 42.059 0.009 0.000 1.902 624 L HN 0.725 nan 8.230 nan 0.000 0.894 625 W N 0.001 121.319 121.300 0.030 0.000 2.388 625 W HA -0.122 4.540 4.660 0.004 0.000 0.294 625 W C 1.724 178.271 176.519 0.046 0.000 1.212 625 W CA 1.347 58.714 57.345 0.036 0.000 1.271 625 W CB -0.708 28.765 29.460 0.022 0.000 1.126 625 W HN 0.263 nan 8.180 nan 0.000 0.535 626 K N 1.036 120.898 120.400 -0.897 0.000 2.057 626 K HA -0.173 4.149 4.320 0.004 0.000 0.207 626 K C 1.528 177.966 176.600 -0.270 0.000 1.049 626 K CA 2.398 58.220 56.287 -0.776 0.000 0.931 626 K CB -0.342 31.560 32.500 -0.997 0.000 0.714 626 K HN 0.058 nan 8.250 nan 0.000 0.440 627 D N 0.558 120.834 120.400 -0.207 0.000 2.117 627 D HA -0.151 4.491 4.640 0.004 0.000 0.197 627 D C 1.987 178.289 176.300 0.003 0.000 0.987 627 D CA 1.101 55.050 54.000 -0.085 0.000 0.829 627 D CB 0.003 40.764 40.800 -0.066 0.000 0.961 627 D HN 0.210 nan 8.370 nan 0.000 0.460 628 Q N 0.126 119.956 119.800 0.050 0.000 2.046 628 Q HA -0.061 4.282 4.340 0.004 0.000 0.200 628 Q C 2.310 178.411 176.000 0.168 0.000 0.975 628 Q CA 1.276 57.151 55.803 0.119 0.000 0.836 628 Q CB -0.172 28.659 28.738 0.155 0.000 0.896 628 Q HN 0.298 nan 8.270 nan 0.000 0.428 629 A N 0.794 123.727 122.820 0.189 0.000 1.933 629 A HA -0.178 4.144 4.320 0.004 0.000 0.218 629 A C 2.028 179.736 177.584 0.207 0.000 1.175 629 A CA 1.023 53.210 52.037 0.250 0.000 0.628 629 A CB -0.559 18.609 19.000 0.280 0.000 0.814 629 A HN 0.326 nan 8.150 nan 0.000 0.444 630 L N -0.057 121.234 121.223 0.112 0.000 2.017 630 L HA -0.132 4.211 4.340 0.004 0.000 0.208 630 L C 2.457 179.378 176.870 0.085 0.000 1.073 630 L CA 1.975 56.861 54.840 0.076 0.000 0.745 630 L CB -0.557 41.501 42.059 -0.001 0.000 0.894 630 L HN 0.174 nan 8.230 nan 0.000 0.432 631 V N -0.222 119.742 119.914 0.083 0.000 2.287 631 V HA -0.266 3.857 4.120 0.004 0.000 0.248 631 V C 2.646 178.800 176.094 0.101 0.000 1.053 631 V CA 1.867 64.216 62.300 0.081 0.000 1.027 631 V CB -0.750 31.123 31.823 0.083 0.000 0.646 631 V HN 0.459 nan 8.190 nan 0.000 0.447 632 E N -0.040 120.262 120.200 0.169 0.000 2.077 632 E HA -0.168 4.184 4.350 0.004 0.000 0.193 632 E C 2.148 178.845 176.600 0.163 0.000 0.989 632 E CA 1.368 57.900 56.400 0.221 0.000 0.800 632 E CB -0.345 29.574 29.700 0.365 0.000 0.746 632 E HN 0.591 nan 8.360 nan 0.000 0.452 633 I N 1.147 121.857 120.570 0.234 0.000 2.226 633 I HA -0.279 3.894 4.170 0.004 0.000 0.245 633 I C 1.690 177.864 176.117 0.096 0.000 1.100 633 I CA 1.079 62.539 61.300 0.265 0.000 1.374 633 I CB -0.279 37.938 38.000 0.362 0.000 1.057 633 I HN 0.051 nan 8.210 nan 0.000 0.413 634 N N 0.694 119.425 118.700 0.051 0.000 2.331 634 N HA -0.038 4.704 4.740 0.004 0.000 0.180 634 N C 1.824 177.303 175.510 -0.052 0.000 1.019 634 N CA 0.858 53.899 53.050 -0.014 0.000 0.881 634 N CB -0.036 38.439 38.487 -0.020 0.000 0.972 634 N HN 0.280 nan 8.380 nan 0.000 0.435 635 I N 0.325 120.844 120.570 -0.084 0.000 2.252 635 I HA -0.219 3.954 4.170 0.004 0.000 0.245 635 I C 2.230 178.181 176.117 -0.277 0.000 1.102 635 I CA 0.723 61.912 61.300 -0.185 0.000 1.385 635 I CB -0.221 37.617 38.000 -0.270 0.000 1.064 635 I HN 0.155 nan 8.210 nan 0.000 0.414 636 A N 0.316 122.913 122.820 -0.371 0.000 1.902 636 A HA -0.161 4.162 4.320 0.004 0.000 0.217 636 A C 2.412 179.938 177.584 -0.096 0.000 1.181 636 A CA 1.768 53.550 52.037 -0.424 0.000 0.623 636 A CB -0.936 17.494 19.000 -0.951 0.000 0.818 636 A HN 0.241 nan 8.150 nan 0.000 0.443 637 V N 0.015 119.908 119.914 -0.034 0.000 2.261 637 V HA -0.258 3.864 4.120 0.004 0.000 0.246 637 V C 2.586 178.694 176.094 0.024 0.000 1.047 637 V CA 2.012 64.328 62.300 0.025 0.000 1.015 637 V CB -0.794 30.952 31.823 -0.129 0.000 0.642 637 V HN 0.569 nan 8.190 nan 0.000 0.446 638 L N -1.299 119.899 121.223 -0.041 0.000 2.017 638 L HA -0.224 4.118 4.340 0.004 0.000 0.208 638 L C 2.514 179.423 176.870 0.064 0.000 1.073 638 L CA 2.111 56.942 54.840 -0.016 0.000 0.745 638 L CB -0.742 41.303 42.059 -0.024 0.000 0.894 638 L HN 0.418 nan 8.230 nan 0.000 0.432 639 Y N 0.573 120.820 120.300 -0.089 0.000 2.145 639 Y HA -0.277 4.276 4.550 0.004 0.000 0.286 639 Y C 2.760 178.642 175.900 -0.031 0.000 1.145 639 Y CA 1.735 59.775 58.100 -0.102 0.000 1.148 639 Y CB -0.320 38.006 38.460 -0.223 0.000 0.981 639 Y HN 0.076 nan 8.280 nan 0.000 0.507 640 S N 0.156 115.823 115.700 -0.055 0.000 2.356 640 S HA -0.167 4.306 4.470 0.004 0.000 0.223 640 S C 1.795 176.352 174.600 -0.072 0.000 1.032 640 S CA 1.504 59.641 58.200 -0.106 0.000 1.005 640 S CB -0.767 62.478 63.200 0.076 0.000 0.867 640 S HN 0.426 nan 8.310 nan 0.000 0.449 641 F N 2.085 121.964 119.950 -0.118 0.000 2.102 641 F HA -0.116 4.413 4.527 0.004 0.000 0.298 641 F C 2.698 178.430 175.800 -0.113 0.000 1.105 641 F CA 1.223 59.175 58.000 -0.081 0.000 1.239 641 F CB -0.808 38.168 39.000 -0.040 0.000 0.991 641 F HN 0.216 nan 8.300 nan 0.000 0.474 642 Q N -0.675 119.159 119.800 0.055 0.000 2.124 642 Q HA -0.166 4.177 4.340 0.004 0.000 0.202 642 Q C 2.289 178.214 176.000 -0.126 0.000 0.977 642 Q CA 1.808 57.589 55.803 -0.037 0.000 0.850 642 Q CB -0.454 28.260 28.738 -0.039 0.000 0.901 642 Q HN 0.286 nan 8.270 nan 0.000 0.429 643 S N 1.019 116.570 115.700 -0.247 0.000 2.402 643 S HA -0.098 4.374 4.470 0.004 0.000 0.229 643 S C 0.955 175.440 174.600 -0.192 0.000 1.021 643 S CA 1.098 59.122 58.200 -0.292 0.000 0.974 643 S CB -0.024 62.858 63.200 -0.530 0.000 0.800 643 S HN 0.308 nan 8.310 nan 0.000 0.484 644 D N 0.716 121.009 120.400 -0.179 0.000 2.339 644 D HA 0.156 4.799 4.640 0.004 0.000 0.217 644 D C -0.050 176.180 176.300 -0.117 0.000 1.050 644 D CA 0.126 54.035 54.000 -0.151 0.000 0.856 644 D CB -0.057 40.626 40.800 -0.194 0.000 0.922 644 D HN 0.276 nan 8.370 nan 0.000 0.518 645 K N -0.514 119.828 120.400 -0.097 0.000 3.150 645 K HA -0.134 4.189 4.320 0.004 0.000 0.267 645 K C -0.919 175.647 176.600 -0.057 0.000 1.028 645 K CA 0.090 56.335 56.287 -0.071 0.000 0.753 645 K CB -1.603 30.856 32.500 -0.068 0.000 1.288 645 K HN 0.005 nan 8.250 nan 0.000 0.473 646 V N 1.279 121.173 119.914 -0.033 0.000 2.409 646 V HA 0.148 4.270 4.120 0.004 0.000 0.291 646 V C 0.739 176.911 176.094 0.129 0.000 1.020 646 V CA -0.735 61.578 62.300 0.022 0.000 0.848 646 V CB 1.901 33.679 31.823 -0.074 0.000 0.990 646 V HN 0.281 nan 8.190 nan 0.000 0.430 647 T N 6.532 121.113 114.554 0.046 0.000 2.933 647 T HA 0.353 4.705 4.350 0.004 0.000 0.306 647 T C -0.216 174.533 174.700 0.081 0.000 1.045 647 T CA 0.987 63.038 62.100 -0.081 0.000 1.143 647 T CB 0.058 68.723 68.868 -0.338 0.000 1.003 647 T HN 0.591 nan 8.240 nan 0.000 0.540 648 I N 2.081 122.641 120.570 -0.017 0.000 2.897 648 I HA 0.588 4.760 4.170 0.004 0.000 0.299 648 I C -1.700 174.442 176.117 0.042 0.000 1.527 648 I CA -0.919 60.423 61.300 0.070 0.000 0.979 648 I CB 1.866 39.841 38.000 -0.043 0.000 1.360 648 I HN 0.472 nan 8.210 nan 0.000 0.495 649 V N 4.637 124.628 119.914 0.130 0.000 2.841 649 V HA 0.506 4.628 4.120 0.004 0.000 0.310 649 V C -1.294 174.848 176.094 0.080 0.000 1.090 649 V CA -0.263 62.111 62.300 0.124 0.000 0.930 649 V CB 2.318 34.293 31.823 0.254 0.000 1.014 649 V HN 0.881 nan 8.190 nan 0.000 0.425 650 D N 3.640 124.066 120.400 0.044 0.000 2.354 650 D HA 0.240 4.882 4.640 0.004 0.000 0.247 650 D C 1.239 177.538 176.300 -0.002 0.000 1.138 650 D CA 0.059 54.069 54.000 0.016 0.000 0.958 650 D CB 0.521 41.295 40.800 -0.042 0.000 1.144 650 D HN 0.741 nan 8.370 nan 0.000 0.458 651 H N -0.073 118.916 119.070 -0.134 0.000 2.456 651 H HA -0.145 4.413 4.556 0.004 0.000 0.296 651 H C 0.986 176.220 175.328 -0.155 0.000 1.079 651 H CA 1.304 57.247 56.048 -0.175 0.000 1.322 651 H CB -0.602 29.002 29.762 -0.265 0.000 1.388 651 H HN 0.519 nan 8.280 nan 0.000 0.538 652 H N 1.157 120.044 119.070 -0.305 0.000 2.307 652 H HA 0.012 4.571 4.556 0.004 0.000 0.303 652 H C 2.381 177.689 175.328 -0.033 0.000 1.073 652 H CA 1.421 57.374 56.048 -0.159 0.000 1.338 652 H CB -0.004 29.630 29.762 -0.214 0.000 1.389 652 H HN 0.338 nan 8.280 nan 0.000 0.503 653 S N 0.822 116.578 115.700 0.094 0.000 2.356 653 S HA -0.104 4.369 4.470 0.004 0.000 0.223 653 S C 2.475 177.146 174.600 0.119 0.000 1.032 653 S CA 0.928 59.185 58.200 0.095 0.000 1.005 653 S CB -0.309 62.938 63.200 0.079 0.000 0.867 653 S HN 0.527 nan 8.310 nan 0.000 0.449 654 A N 1.724 124.615 122.820 0.118 0.000 1.902 654 A HA -0.136 4.186 4.320 0.004 0.000 0.217 654 A C 2.456 180.140 177.584 0.166 0.000 1.181 654 A CA 2.174 54.299 52.037 0.147 0.000 0.623 654 A CB -1.391 17.686 19.000 0.127 0.000 0.818 654 A HN 0.648 nan 8.150 nan 0.000 0.443 655 T N -2.352 112.285 114.554 0.139 0.000 2.857 655 T HA -0.104 4.249 4.350 0.004 0.000 0.266 655 T C 1.751 176.585 174.700 0.223 0.000 1.048 655 T CA 1.389 63.593 62.100 0.174 0.000 1.139 655 T CB -0.293 68.646 68.868 0.118 0.000 0.874 655 T HN 0.606 nan 8.240 nan 0.000 0.455 656 E N 1.076 121.380 120.200 0.173 0.000 2.051 656 E HA -0.129 4.223 4.350 0.004 0.000 0.192 656 E C 2.356 179.048 176.600 0.153 0.000 0.991 656 E CA 1.260 57.750 56.400 0.150 0.000 0.799 656 E CB -0.228 29.541 29.700 0.114 0.000 0.748 656 E HN 0.517 nan 8.360 nan 0.000 0.449 657 S N 0.134 115.933 115.700 0.165 0.000 2.368 657 S HA -0.151 4.321 4.470 0.004 0.000 0.225 657 S C 1.496 176.217 174.600 0.202 0.000 1.030 657 S CA 1.069 59.365 58.200 0.161 0.000 0.999 657 S CB -0.436 62.861 63.200 0.161 0.000 0.844 657 S HN 0.386 nan 8.310 nan 0.000 0.459 658 F N 2.351 122.374 119.950 0.120 0.000 2.161 658 F HA -0.121 4.408 4.527 0.004 0.000 0.300 658 F C 1.820 177.719 175.800 0.164 0.000 1.089 658 F CA 1.026 59.120 58.000 0.157 0.000 1.282 658 F CB -0.240 38.833 39.000 0.122 0.000 1.010 658 F HN 0.105 nan 8.300 nan 0.000 0.485 659 I N 0.620 121.263 120.570 0.123 0.000 2.179 659 I HA -0.286 3.887 4.170 0.004 0.000 0.242 659 I C 2.243 178.326 176.117 -0.056 0.000 1.088 659 I CA 1.507 62.819 61.300 0.019 0.000 1.357 659 I CB -1.285 36.781 38.000 0.110 0.000 1.051 659 I HN 0.205 nan 8.210 nan 0.000 0.409 660 K N -0.373 120.032 120.400 0.008 0.000 2.026 660 K HA -0.255 4.068 4.320 0.004 0.000 0.208 660 K C 2.188 178.778 176.600 -0.015 0.000 1.048 660 K CA 1.687 57.978 56.287 0.007 0.000 0.929 660 K CB -0.462 32.066 32.500 0.046 0.000 0.713 660 K HN 0.337 nan 8.250 nan 0.000 0.439 661 H N 1.087 120.087 119.070 -0.117 0.000 2.319 661 H HA -0.086 4.472 4.556 0.004 0.000 0.299 661 H C 2.050 177.253 175.328 -0.208 0.000 1.092 661 H CA 2.092 58.055 56.048 -0.141 0.000 1.302 661 H CB -0.118 29.552 29.762 -0.154 0.000 1.373 661 H HN 0.087 nan 8.280 nan 0.000 0.497 662 M N 0.129 119.393 119.600 -0.559 0.000 2.117 662 M HA -0.171 4.311 4.480 0.004 0.000 0.262 662 M C 1.843 178.058 176.300 -0.142 0.000 1.065 662 M CA 2.135 57.142 55.300 -0.488 0.000 1.114 662 M CB -0.028 32.268 32.600 -0.507 0.000 1.361 662 M HN 0.473 nan 8.290 nan 0.000 0.408 663 E N -0.116 120.005 120.200 -0.131 0.000 2.106 663 E HA -0.209 4.144 4.350 0.004 0.000 0.192 663 E C 1.731 178.321 176.600 -0.016 0.000 0.984 663 E CA 1.360 57.722 56.400 -0.064 0.000 0.806 663 E CB -0.477 29.180 29.700 -0.071 0.000 0.750 663 E HN 0.693 nan 8.360 nan 0.000 0.458 664 N N 0.755 119.419 118.700 -0.059 0.000 2.084 664 N HA -0.196 4.546 4.740 0.004 0.000 0.190 664 N C 1.753 177.234 175.510 -0.048 0.000 1.030 664 N CA 0.812 53.840 53.050 -0.035 0.000 0.849 664 N CB 0.192 38.666 38.487 -0.021 0.000 1.012 664 N HN 0.081 nan 8.380 nan 0.000 0.423 665 E N 0.001 120.110 120.200 -0.152 0.000 2.110 665 E HA -0.182 4.170 4.350 0.004 0.000 0.193 665 E C 1.666 178.208 176.600 -0.096 0.000 0.988 665 E CA 0.905 57.193 56.400 -0.187 0.000 0.804 665 E CB -0.321 29.135 29.700 -0.405 0.000 0.745 665 E HN 0.563 nan 8.360 nan 0.000 0.458 666 Y N 1.010 121.236 120.300 -0.122 0.000 2.242 666 Y HA -0.123 4.430 4.550 0.005 0.000 0.291 666 Y C 2.543 178.423 175.900 -0.032 0.000 1.137 666 Y CA 1.310 59.377 58.100 -0.055 0.000 1.181 666 Y CB -0.024 38.413 38.460 -0.039 0.000 0.989 666 Y HN -0.030 nan 8.280 nan 0.000 0.527 667 R N -1.037 119.530 120.500 0.113 0.000 2.062 667 R HA -0.122 4.220 4.340 0.004 0.000 0.229 667 R C 2.377 178.694 176.300 0.027 0.000 1.128 667 R CA 1.648 57.784 56.100 0.061 0.000 0.960 667 R CB -0.814 29.510 30.300 0.040 0.000 0.855 667 R HN 0.522 nan 8.270 nan 0.000 0.432 668 C N -1.188 118.118 119.300 0.010 0.000 2.512 668 C HA 0.284 4.746 4.460 0.004 0.000 0.276 668 C C 2.264 177.246 174.990 -0.015 0.000 1.368 668 C CA -0.117 58.904 59.018 0.005 0.000 1.755 668 C CB -0.253 27.499 27.740 0.021 0.000 2.008 668 C HN 0.332 nan 8.230 nan 0.000 0.511 669 R N 0.329 120.801 120.500 -0.047 0.000 2.344 669 R HA 0.372 4.714 4.340 0.004 0.000 0.209 669 R C 1.553 177.794 176.300 -0.097 0.000 0.886 669 R CA 1.037 57.091 56.100 -0.076 0.000 1.040 669 R CB 0.227 30.457 30.300 -0.116 0.000 1.114 669 R HN 0.676 nan 8.270 nan 0.000 0.547 670 G N -0.708 108.034 108.800 -0.097 0.000 2.141 670 G HA2 -0.086 3.877 3.960 0.004 0.000 0.231 670 G HA3 -0.086 3.877 3.960 0.004 0.000 0.231 670 G C 0.167 174.917 174.900 -0.249 0.000 0.984 670 G CA -0.108 44.933 45.100 -0.099 0.000 0.660 670 G HN 0.852 nan 8.290 nan 0.000 0.525 671 G N -2.358 106.158 108.800 -0.474 0.000 2.336 671 G HA2 0.534 4.496 3.960 0.004 0.000 0.300 671 G HA3 0.534 4.496 3.960 0.004 0.000 0.300 671 G C -0.891 173.625 174.900 -0.641 0.000 1.375 671 G CA 0.368 44.936 45.100 -0.887 0.000 0.885 671 G HN 1.827 nan 8.290 nan 0.000 0.599 672 C N 2.402 121.363 119.300 -0.565 0.000 3.102 672 C HA 0.618 5.080 4.460 0.004 0.000 0.363 672 C C -2.482 172.377 174.990 -0.218 0.000 1.048 672 C CA -1.126 57.723 59.018 -0.281 0.000 1.330 672 C CB 0.640 28.263 27.740 -0.195 0.000 1.771 672 C HN 0.700 nan 8.230 nan 0.000 0.526 673 P HA 0.380 nan 4.420 nan 0.000 0.267 673 P C -0.569 176.615 177.300 -0.193 0.000 1.205 673 P CA 0.676 63.374 63.100 -0.669 0.000 0.765 673 P CB 1.091 32.186 31.700 -1.008 0.000 0.828 674 A N 2.507 125.289 122.820 -0.063 0.000 2.488 674 A HA 0.408 4.731 4.320 0.004 0.000 0.298 674 A C -1.066 176.578 177.584 0.100 0.000 1.044 674 A CA -0.568 51.531 52.037 0.103 0.000 0.693 674 A CB 1.333 20.525 19.000 0.320 0.000 1.272 674 A HN 0.457 nan 8.150 nan 0.000 0.402 675 D N 1.892 122.344 120.400 0.087 0.000 2.443 675 D HA 0.141 4.783 4.640 0.004 0.000 0.221 675 D C 0.777 177.219 176.300 0.235 0.000 1.097 675 D CA -0.481 53.604 54.000 0.142 0.000 0.865 675 D CB 0.335 41.177 40.800 0.070 0.000 1.034 675 D HN 0.591 nan 8.370 nan 0.000 0.511 676 W N 3.847 125.192 121.300 0.074 0.000 2.318 676 W HA -0.276 4.387 4.660 0.004 0.000 0.313 676 W C 1.777 178.340 176.519 0.074 0.000 1.221 676 W CA 1.231 58.610 57.345 0.056 0.000 1.266 676 W CB 0.004 29.476 29.460 0.020 0.000 1.150 676 W HN 0.307 nan 8.180 nan 0.000 0.496 677 V N -0.486 119.748 119.914 0.534 0.000 2.380 677 V HA -0.330 3.793 4.120 0.004 0.000 0.251 677 V C 1.581 177.809 176.094 0.224 0.000 1.063 677 V CA 2.170 64.721 62.300 0.418 0.000 1.055 677 V CB -0.927 31.136 31.823 0.399 0.000 0.657 677 V HN 0.324 nan 8.190 nan 0.000 0.455 678 W N -1.427 119.880 121.300 0.012 0.000 2.588 678 W HA 0.208 4.871 4.660 0.004 0.000 0.277 678 W C 2.219 178.649 176.519 -0.148 0.000 1.221 678 W CA -0.005 57.312 57.345 -0.047 0.000 1.355 678 W CB -0.188 29.265 29.460 -0.011 0.000 1.083 678 W HN 0.064 nan 8.180 nan 0.000 0.581 679 I N 0.109 120.671 120.570 -0.014 0.000 2.179 679 I HA -0.132 4.041 4.170 0.004 0.000 0.242 679 I C 0.748 176.678 176.117 -0.312 0.000 1.088 679 I CA 0.914 62.070 61.300 -0.240 0.000 1.357 679 I CB -1.692 36.091 38.000 -0.363 0.000 1.051 679 I HN -0.413 nan 8.210 nan 0.000 0.409 680 V N 3.783 123.421 119.914 -0.459 0.000 2.540 680 V HA 0.022 4.144 4.120 0.004 0.000 0.297 680 V C -1.866 174.057 176.094 -0.285 0.000 1.024 680 V CA -0.894 61.122 62.300 -0.473 0.000 1.105 680 V CB -0.126 31.189 31.823 -0.848 0.000 0.938 680 V HN 0.148 nan 8.190 nan 0.000 0.482 681 P HA 0.097 nan 4.420 nan 0.000 0.267 681 P C -1.815 175.356 177.300 -0.215 0.000 1.200 681 P CA -1.004 61.971 63.100 -0.209 0.000 0.772 681 P CB 0.062 31.642 31.700 -0.201 0.000 0.855 682 P HA -0.023 nan 4.420 nan 0.000 0.244 682 P C -0.061 177.126 177.300 -0.187 0.000 1.211 682 P CA 1.161 64.142 63.100 -0.197 0.000 0.760 682 P CB -0.073 31.504 31.700 -0.205 0.000 0.961 683 M N -5.268 114.192 119.600 -0.234 0.000 2.520 683 M HA 0.481 4.964 4.480 0.004 0.000 0.280 683 M C -0.345 175.841 176.300 -0.190 0.000 1.232 683 M CA -0.651 54.525 55.300 -0.208 0.000 0.892 683 M CB 1.785 34.237 32.600 -0.245 0.000 1.728 683 M HN -0.360 nan 8.290 nan 0.000 0.475 684 S N 0.297 115.936 115.700 -0.103 0.000 3.477 684 S HA -0.198 4.274 4.470 0.004 0.000 0.357 684 S C 1.143 175.706 174.600 -0.062 0.000 1.083 684 S CA 0.971 59.148 58.200 -0.038 0.000 1.042 684 S CB -2.060 61.188 63.200 0.081 0.000 0.911 684 S HN 1.237 nan 8.310 nan 0.000 0.490 685 G N 2.405 111.137 108.800 -0.114 0.000 2.681 685 G HA2 -0.367 3.596 3.960 0.004 0.000 0.220 685 G HA3 -0.367 3.596 3.960 0.004 0.000 0.220 685 G C 1.486 176.237 174.900 -0.249 0.000 1.210 685 G CA 1.730 46.760 45.100 -0.117 0.000 0.783 685 G HN 1.327 nan 8.290 nan 0.000 0.609 686 S N 0.780 116.081 115.700 -0.665 0.000 2.555 686 S HA 0.023 4.496 4.470 0.004 0.000 0.230 686 S C 2.085 176.634 174.600 -0.086 0.000 0.978 686 S CA 1.013 58.705 58.200 -0.847 0.000 0.934 686 S CB -0.458 62.037 63.200 -1.174 0.000 0.766 686 S HN 0.781 nan 8.310 nan 0.000 0.533 687 I N 0.732 121.302 120.570 -0.001 0.000 3.810 687 I HA 0.268 4.441 4.170 0.004 0.000 0.322 687 I C 0.236 176.479 176.117 0.211 0.000 1.288 687 I CA -0.316 61.062 61.300 0.129 0.000 1.143 687 I CB -0.651 37.423 38.000 0.123 0.000 1.012 687 I HN 0.234 nan 8.210 nan 0.000 0.423 688 T N -1.728 112.944 114.554 0.196 0.000 2.856 688 T HA 0.451 4.804 4.350 0.004 0.000 0.283 688 T C -1.544 173.322 174.700 0.278 0.000 1.008 688 T CA -1.946 60.285 62.100 0.218 0.000 0.997 688 T CB 1.964 70.914 68.868 0.136 0.000 0.992 688 T HN -0.094 nan 8.240 nan 0.000 0.454 689 P HA -0.138 nan 4.420 nan 0.000 0.219 689 P C 1.759 179.254 177.300 0.325 0.000 1.146 689 P CA 1.168 64.460 63.100 0.319 0.000 0.808 689 P CB -0.299 31.532 31.700 0.218 0.000 0.779 690 V N -3.651 116.398 119.914 0.225 0.000 2.515 690 V HA -0.198 3.925 4.120 0.004 0.000 0.250 690 V C 2.427 178.585 176.094 0.106 0.000 1.058 690 V CA 1.279 63.671 62.300 0.154 0.000 1.064 690 V CB -2.280 29.551 31.823 0.013 0.000 0.675 690 V HN -0.099 nan 8.190 nan 0.000 0.461 691 F N 1.738 121.637 119.950 -0.086 0.000 2.161 691 F HA -0.189 4.340 4.527 0.004 0.000 0.300 691 F C 2.467 178.369 175.800 0.170 0.000 1.089 691 F CA 2.269 60.230 58.000 -0.064 0.000 1.282 691 F CB -0.281 38.572 39.000 -0.246 0.000 1.010 691 F HN 0.266 nan 8.300 nan 0.000 0.485 692 H N -1.045 118.338 119.070 0.523 0.000 2.539 692 H HA 0.091 4.649 4.556 0.004 0.000 0.267 692 H C 0.358 175.923 175.328 0.396 0.000 0.982 692 H CA 0.274 56.586 56.048 0.440 0.000 1.146 692 H CB -0.175 29.823 29.762 0.394 0.000 1.382 692 H HN 0.258 nan 8.280 nan 0.000 0.577 693 Q N 1.926 121.997 119.800 0.452 0.000 2.303 693 Q HA 0.148 4.491 4.340 0.004 0.000 0.257 693 Q C -0.563 175.677 176.000 0.400 0.000 0.941 693 Q CA -0.349 55.678 55.803 0.372 0.000 0.931 693 Q CB 0.799 29.719 28.738 0.304 0.000 1.215 693 Q HN 0.231 nan 8.270 nan 0.000 0.437 694 E N 3.527 123.907 120.200 0.299 0.000 2.354 694 E HA 0.293 4.645 4.350 0.004 0.000 0.269 694 E C -0.490 176.252 176.600 0.238 0.000 1.036 694 E CA 0.162 56.701 56.400 0.232 0.000 0.876 694 E CB 0.907 30.728 29.700 0.201 0.000 1.009 694 E HN 0.599 nan 8.360 nan 0.000 0.416 695 M N 2.229 121.974 119.600 0.242 0.000 2.619 695 M HA 0.442 4.925 4.480 0.004 0.000 0.297 695 M C -1.085 175.333 176.300 0.198 0.000 1.229 695 M CA -0.745 54.712 55.300 0.263 0.000 0.860 695 M CB 1.810 34.614 32.600 0.341 0.000 1.741 695 M HN 0.234 nan 8.290 nan 0.000 0.462 696 L N 1.529 122.873 121.223 0.202 0.000 2.356 696 L HA 0.502 4.845 4.340 0.004 0.000 0.277 696 L C -0.758 176.161 176.870 0.082 0.000 0.996 696 L CA -0.420 54.530 54.840 0.183 0.000 0.822 696 L CB 1.752 43.980 42.059 0.282 0.000 1.256 696 L HN 0.715 nan 8.230 nan 0.000 0.413 697 N N 3.091 121.845 118.700 0.090 0.000 2.408 697 N HA 0.564 5.307 4.740 0.004 0.000 0.280 697 N C -1.680 173.884 175.510 0.090 0.000 1.002 697 N CA -0.407 52.636 53.050 -0.012 0.000 0.907 697 N CB 1.249 39.757 38.487 0.036 0.000 1.161 697 N HN 0.475 nan 8.380 nan 0.000 0.488 698 Y N -0.029 120.286 120.300 0.025 0.000 2.638 698 Y HA 0.488 5.041 4.550 0.004 0.000 0.335 698 Y C -1.303 174.594 175.900 -0.005 0.000 1.155 698 Y CA -1.381 56.728 58.100 0.014 0.000 1.046 698 Y CB 0.808 39.287 38.460 0.031 0.000 1.303 698 Y HN 0.222 nan 8.280 nan 0.000 0.460 699 R N 2.030 122.651 120.500 0.202 0.000 2.295 699 R HA 0.690 5.033 4.340 0.004 0.000 0.324 699 R C -1.333 175.036 176.300 0.114 0.000 0.968 699 R CA -0.539 55.615 56.100 0.089 0.000 0.837 699 R CB 1.225 31.545 30.300 0.033 0.000 1.133 699 R HN 0.638 nan 8.270 nan 0.000 0.450 700 L N 1.718 122.984 121.223 0.073 0.000 2.330 700 L HA 0.598 4.941 4.340 0.004 0.000 0.271 700 L C 0.323 177.197 176.870 0.007 0.000 1.013 700 L CA -0.891 53.985 54.840 0.060 0.000 0.816 700 L CB 2.273 44.374 42.059 0.070 0.000 1.287 700 L HN 0.661 nan 8.230 nan 0.000 0.435 701 T N -1.534 113.028 114.554 0.013 0.000 2.912 701 T HA 0.609 4.962 4.350 0.004 0.000 0.288 701 T C -2.636 172.089 174.700 0.042 0.000 1.030 701 T CA -2.030 60.067 62.100 -0.005 0.000 1.020 701 T CB 1.721 70.587 68.868 -0.002 0.000 1.056 701 T HN 0.280 nan 8.240 nan 0.000 0.480 702 P HA 0.327 nan 4.420 nan 0.000 0.271 702 P C -0.490 176.717 177.300 -0.155 0.000 1.233 702 P CA -0.234 62.815 63.100 -0.085 0.000 0.789 702 P CB 0.599 32.234 31.700 -0.109 0.000 0.951 703 S N -0.787 114.764 115.700 -0.248 0.000 2.588 703 S HA 0.610 5.082 4.470 0.004 0.000 0.269 703 S C -1.259 173.100 174.600 -0.402 0.000 1.157 703 S CA -0.850 57.182 58.200 -0.280 0.000 0.824 703 S CB 0.609 63.725 63.200 -0.139 0.000 1.126 703 S HN 0.182 nan 8.310 nan 0.000 0.464 704 F N 1.353 121.223 119.950 -0.133 0.000 2.420 704 F HA 0.638 5.167 4.527 0.004 0.000 0.342 704 F C 0.845 176.526 175.800 -0.197 0.000 1.113 704 F CA -0.196 57.719 58.000 -0.142 0.000 1.059 704 F CB 1.364 40.250 39.000 -0.191 0.000 1.128 704 F HN 0.502 nan 8.300 nan 0.000 0.475 705 E N 2.213 122.425 120.200 0.020 0.000 2.359 705 E HA 0.294 4.646 4.350 0.004 0.000 0.266 705 E C -1.229 175.332 176.600 -0.066 0.000 0.920 705 E CA -0.882 55.448 56.400 -0.117 0.000 0.788 705 E CB 2.050 31.721 29.700 -0.049 0.000 1.279 705 E HN 0.501 nan 8.360 nan 0.000 0.438 706 Y N 0.758 121.070 120.300 0.019 0.000 2.300 706 Y HA 0.193 4.745 4.550 0.004 0.000 0.328 706 Y C 0.968 176.859 175.900 -0.015 0.000 1.270 706 Y CA -0.314 57.786 58.100 -0.000 0.000 1.352 706 Y CB 1.073 39.523 38.460 -0.017 0.000 1.286 706 Y HN 0.289 nan 8.280 nan 0.000 0.536 707 Q N 1.449 121.334 119.800 0.142 0.000 2.418 707 Q HA 0.484 4.827 4.340 0.004 0.000 0.282 707 Q C -3.128 172.830 176.000 -0.070 0.000 1.044 707 Q CA -2.336 53.480 55.803 0.021 0.000 0.813 707 Q CB 2.051 30.789 28.738 0.000 0.000 1.428 707 Q HN 0.319 nan 8.270 nan 0.000 0.402 708 P HA 0.042 nan 4.420 nan 0.000 0.269 708 P C -0.703 176.369 177.300 -0.379 0.000 1.209 708 P CA -0.002 62.971 63.100 -0.213 0.000 0.776 708 P CB 0.508 32.102 31.700 -0.177 0.000 0.876 709 D N 3.701 123.757 120.400 -0.573 0.000 2.488 709 D HA -0.035 4.607 4.640 0.004 0.000 0.238 709 D C -0.927 174.733 176.300 -1.065 0.000 1.138 709 D CA -0.632 52.729 54.000 -1.066 0.000 0.873 709 D CB 0.540 40.242 40.800 -1.829 0.000 1.183 709 D HN 0.315 nan 8.370 nan 0.000 0.458 710 P HA -0.163 nan 4.420 nan 0.000 0.216 710 P C 1.418 178.164 177.300 -0.923 0.000 1.150 710 P CA 1.293 63.779 63.100 -1.022 0.000 0.837 710 P CB -0.177 30.616 31.700 -1.510 0.000 0.786 711 W N 0.454 121.277 121.300 -0.796 0.000 2.611 711 W HA 0.077 4.740 4.660 0.004 0.000 0.251 711 W C 1.267 177.788 176.519 0.002 0.000 1.265 711 W CA 0.352 57.541 57.345 -0.259 0.000 1.295 711 W CB -2.016 27.487 29.460 0.073 0.000 1.129 711 W HN -0.147 nan 8.180 nan 0.000 0.630 712 N N 0.217 118.775 118.700 -0.236 0.000 2.392 712 N HA -0.027 4.716 4.740 0.004 0.000 0.177 712 N C 1.471 176.958 175.510 -0.039 0.000 1.066 712 N CA 1.879 54.888 53.050 -0.067 0.000 0.895 712 N CB -0.037 38.342 38.487 -0.180 0.000 0.988 712 N HN 0.483 nan 8.380 nan 0.000 0.457 713 T N -3.803 110.696 114.554 -0.091 0.000 2.954 713 T HA 0.061 4.414 4.350 0.004 0.000 0.252 713 T C 0.582 175.281 174.700 -0.001 0.000 0.983 713 T CA -0.210 61.861 62.100 -0.048 0.000 0.941 713 T CB -0.100 68.711 68.868 -0.095 0.000 1.141 713 T HN 0.046 nan 8.240 nan 0.000 0.500 714 H N 1.595 120.602 119.070 -0.104 0.000 2.928 714 H HA 0.423 4.982 4.556 0.004 0.000 0.338 714 H C -0.596 174.689 175.328 -0.072 0.000 1.047 714 H CA 0.079 56.056 56.048 -0.118 0.000 1.435 714 H CB 0.524 30.189 29.762 -0.162 0.000 1.428 714 H HN 0.070 nan 8.280 nan 0.000 0.590 715 V N 7.135 126.590 119.914 -0.764 0.000 2.334 715 V HA 0.047 4.170 4.120 0.004 0.000 0.267 715 V C -0.380 175.272 176.094 -0.737 0.000 1.040 715 V CA -0.550 61.465 62.300 -0.475 0.000 0.866 715 V CB -0.285 31.377 31.823 -0.270 0.000 1.019 715 V HN 0.729 nan 8.190 nan 0.000 0.468 716 W N 5.416 126.557 121.300 -0.265 0.000 2.190 716 W HA 0.361 5.023 4.660 0.004 0.000 0.330 716 W C 0.773 177.262 176.519 -0.050 0.000 1.299 716 W CA -0.287 57.021 57.345 -0.061 0.000 1.215 716 W CB 0.508 30.015 29.460 0.080 0.000 1.147 716 W HN 0.330 nan 8.180 nan 0.000 0.563 717 K N 0.000 120.525 120.400 0.208 0.000 2.780 717 K HA 0.000 4.323 4.320 0.004 0.000 0.191 717 K CA 0.000 56.358 56.287 0.118 0.000 0.838 717 K CB 0.000 32.541 32.500 0.068 0.000 1.064 717 K HN 0.000 nan 8.250 nan 0.000 0.543