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 3jwv_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE ATKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.042 176.300 -0.430 0.000 0.893 299 R CA 0.000 55.903 56.100 -0.328 0.000 0.921 299 R CB 0.000 30.260 30.300 -0.067 0.000 0.687 300 F N 5.289 125.298 119.950 0.100 0.000 2.444 300 F HA 0.513 5.043 4.527 0.004 0.000 0.342 300 F C -0.136 175.728 175.800 0.106 0.000 1.121 300 F CA -0.889 57.181 58.000 0.117 0.000 0.997 300 F CB 1.684 40.719 39.000 0.058 0.000 1.130 300 F HN 0.132 nan 8.300 nan 0.000 0.454 301 L N 4.411 125.798 121.223 0.274 0.000 2.322 301 L HA 0.501 4.843 4.340 0.004 0.000 0.281 301 L C -0.376 176.589 176.870 0.158 0.000 1.014 301 L CA -0.904 54.011 54.840 0.126 0.000 0.815 301 L CB 1.683 43.704 42.059 -0.064 0.000 1.247 301 L HN 0.548 nan 8.230 nan 0.000 0.421 302 K N 2.985 123.447 120.400 0.104 0.000 2.130 302 K HA 0.650 4.972 4.320 0.004 0.000 0.268 302 K C -0.737 175.894 176.600 0.051 0.000 0.983 302 K CA -0.702 55.627 56.287 0.070 0.000 0.893 302 K CB 2.411 34.928 32.500 0.028 0.000 1.066 302 K HN 0.422 nan 8.250 nan 0.000 0.450 303 V N -1.099 118.818 119.914 0.006 0.000 2.735 303 V HA 0.580 4.703 4.120 0.004 0.000 0.310 303 V C -0.784 175.246 176.094 -0.106 0.000 1.061 303 V CA -1.004 61.288 62.300 -0.012 0.000 0.913 303 V CB 1.782 33.617 31.823 0.020 0.000 1.005 303 V HN 0.800 nan 8.190 nan 0.000 0.428 304 K N 2.915 123.244 120.400 -0.118 0.000 2.316 304 K HA 0.440 4.762 4.320 0.004 0.000 0.251 304 K C -0.950 175.511 176.600 -0.232 0.000 0.934 304 K CA -0.705 55.407 56.287 -0.291 0.000 0.802 304 K CB 1.903 34.052 32.500 -0.585 0.000 1.171 304 K HN 0.913 nan 8.250 nan 0.000 0.426 305 N N 3.761 122.342 118.700 -0.199 0.000 2.414 305 N HA 0.070 4.812 4.740 0.004 0.000 0.256 305 N C -0.172 175.276 175.510 -0.103 0.000 1.029 305 N CA -0.210 52.821 53.050 -0.032 0.000 0.948 305 N CB 0.442 38.944 38.487 0.024 0.000 1.102 305 N HN 0.652 nan 8.380 nan 0.000 0.496 306 W N 2.176 123.556 121.300 0.133 0.000 2.937 306 W HA 0.084 4.746 4.660 0.003 0.000 0.245 306 W C 1.994 178.567 176.519 0.090 0.000 1.306 306 W CA -0.119 57.298 57.345 0.120 0.000 1.470 306 W CB 0.361 29.917 29.460 0.159 0.000 1.132 306 W HN 0.671 nan 8.180 nan 0.000 0.675 307 E N -0.499 119.827 120.200 0.210 0.000 2.201 307 E HA -0.101 4.251 4.350 0.004 0.000 0.193 307 E C 2.085 178.697 176.600 0.020 0.000 0.957 307 E CA 1.636 58.065 56.400 0.048 0.000 0.858 307 E CB 0.141 29.785 29.700 -0.095 0.000 0.816 307 E HN 0.152 nan 8.360 nan 0.000 0.475 308 T N -2.919 111.642 114.554 0.011 0.000 3.001 308 T HA 0.127 4.479 4.350 0.004 0.000 0.251 308 T C 0.321 174.990 174.700 -0.053 0.000 1.040 308 T CA 0.363 62.453 62.100 -0.018 0.000 0.985 308 T CB 0.343 69.203 68.868 -0.014 0.000 1.011 308 T HN 0.010 nan 8.240 nan 0.000 0.509 309 D N 0.154 120.496 120.400 -0.096 0.000 2.978 309 D HA -0.124 4.518 4.640 0.004 0.000 0.205 309 D C -0.085 176.114 176.300 -0.168 0.000 1.093 309 D CA 0.555 54.454 54.000 -0.169 0.000 1.006 309 D CB -1.988 38.739 40.800 -0.121 0.000 1.116 309 D HN 0.459 nan 8.370 nan 0.000 0.419 310 V N 1.183 121.019 119.914 -0.130 0.000 2.493 310 V HA 0.079 4.201 4.120 0.004 0.000 0.292 310 V C 0.954 176.948 176.094 -0.166 0.000 1.016 310 V CA 0.132 62.357 62.300 -0.124 0.000 1.097 310 V CB 1.319 33.085 31.823 -0.095 0.000 0.947 310 V HN -0.039 nan 8.190 nan 0.000 0.479 311 V N 7.313 127.133 119.914 -0.156 0.000 2.435 311 V HA 0.532 4.655 4.120 0.004 0.000 0.290 311 V C -0.026 175.977 176.094 -0.151 0.000 1.030 311 V CA -0.504 61.699 62.300 -0.162 0.000 0.881 311 V CB 1.621 33.361 31.823 -0.138 0.000 0.983 311 V HN 0.630 nan 8.190 nan 0.000 0.445 312 L N 3.264 124.371 121.223 -0.193 0.000 2.341 312 L HA 0.729 5.072 4.340 0.004 0.000 0.267 312 L C -0.158 176.692 176.870 -0.034 0.000 1.009 312 L CA -0.442 54.264 54.840 -0.222 0.000 0.819 312 L CB 2.585 44.232 42.059 -0.687 0.000 1.323 312 L HN 0.537 nan 8.230 nan 0.000 0.425 313 T N -0.076 114.578 114.554 0.166 0.000 2.812 313 T HA 0.248 4.600 4.350 0.004 0.000 0.282 313 T C -1.088 173.861 174.700 0.415 0.000 0.990 313 T CA -0.485 61.765 62.100 0.249 0.000 0.960 313 T CB 1.510 70.460 68.868 0.135 0.000 0.948 313 T HN 0.436 nan 8.240 nan 0.000 0.438 314 D N 2.117 122.763 120.400 0.409 0.000 2.303 314 D HA 0.292 4.934 4.640 0.004 0.000 0.236 314 D C 0.808 177.291 176.300 0.304 0.000 1.068 314 D CA -0.373 53.821 54.000 0.323 0.000 0.830 314 D CB 1.751 42.770 40.800 0.365 0.000 1.109 314 D HN 0.630 nan 8.370 nan 0.000 0.496 315 T N 0.952 115.574 114.554 0.114 0.000 2.955 315 T HA -0.031 4.321 4.350 0.004 0.000 0.251 315 T C 1.859 176.375 174.700 -0.307 0.000 1.002 315 T CA -0.217 61.836 62.100 -0.079 0.000 0.970 315 T CB 0.070 68.960 68.868 0.038 0.000 1.091 315 T HN 0.240 nan 8.240 nan 0.000 0.495 316 L N 3.255 124.364 121.223 -0.189 0.000 2.127 316 L HA -0.116 4.227 4.340 0.004 0.000 0.211 316 L C 2.610 179.253 176.870 -0.379 0.000 1.089 316 L CA 2.017 56.737 54.840 -0.200 0.000 0.757 316 L CB -0.932 41.086 42.059 -0.068 0.000 0.899 316 L HN 0.604 nan 8.230 nan 0.000 0.434 317 H N -1.208 117.484 119.070 -0.630 0.000 2.489 317 H HA -0.160 4.398 4.556 0.004 0.000 0.295 317 H C 1.974 176.988 175.328 -0.523 0.000 1.082 317 H CA 1.516 56.883 56.048 -1.134 0.000 1.295 317 H CB -0.690 28.381 29.762 -1.151 0.000 1.380 317 H HN 0.446 nan 8.280 nan 0.000 0.548 318 L N 0.624 121.281 121.223 -0.944 0.000 2.131 318 L HA -0.132 4.211 4.340 0.004 0.000 0.210 318 L C 2.161 178.852 176.870 -0.298 0.000 1.092 318 L CA 1.108 55.608 54.840 -0.566 0.000 0.759 318 L CB -0.281 41.458 42.059 -0.533 0.000 0.903 318 L HN 0.113 nan 8.230 nan 0.000 0.435 319 K N -0.046 120.202 120.400 -0.253 0.000 2.525 319 K HA 0.053 4.375 4.320 0.004 0.000 0.192 319 K C 0.900 177.453 176.600 -0.079 0.000 1.029 319 K CA 0.129 56.336 56.287 -0.134 0.000 1.029 319 K CB -0.150 32.293 32.500 -0.096 0.000 0.814 319 K HN 0.123 nan 8.250 nan 0.000 0.503 320 S N 1.330 116.970 115.700 -0.100 0.000 2.505 320 S HA 0.089 4.562 4.470 0.004 0.000 0.276 320 S C 1.260 175.859 174.600 -0.002 0.000 1.274 320 S CA -0.108 58.088 58.200 -0.008 0.000 1.053 320 S CB 0.797 64.008 63.200 0.020 0.000 0.919 320 S HN 0.433 nan 8.310 nan 0.000 0.490 321 T N 4.137 118.704 114.554 0.022 0.000 3.044 321 T HA 0.285 4.637 4.350 0.004 0.000 0.237 321 T C 1.028 175.743 174.700 0.024 0.000 1.001 321 T CA -0.102 62.007 62.100 0.015 0.000 1.160 321 T CB -0.525 68.352 68.868 0.015 0.000 0.889 321 T HN 0.508 nan 8.240 nan 0.000 0.442 322 L N 1.461 122.704 121.223 0.034 0.000 2.475 322 L HA 0.386 4.729 4.340 0.004 0.000 0.250 322 L C 0.516 177.411 176.870 0.042 0.000 1.224 322 L CA -0.468 54.392 54.840 0.034 0.000 0.821 322 L CB 0.250 42.327 42.059 0.030 0.000 1.141 322 L HN 0.327 nan 8.230 nan 0.000 0.494 323 E N -0.955 119.267 120.200 0.038 0.000 2.222 323 E HA 0.183 4.535 4.350 0.004 0.000 0.272 323 E C 0.207 176.834 176.600 0.046 0.000 0.982 323 E CA -0.109 56.315 56.400 0.040 0.000 0.842 323 E CB 1.705 31.424 29.700 0.032 0.000 1.144 323 E HN 0.696 nan 8.360 nan 0.000 0.397 324 T N -1.534 113.050 114.554 0.050 0.000 3.044 324 T HA 0.218 4.571 4.350 0.004 0.000 0.255 324 T C 1.370 176.097 174.700 0.046 0.000 1.073 324 T CA 0.525 62.657 62.100 0.053 0.000 1.125 324 T CB 0.238 69.143 68.868 0.062 0.000 0.908 324 T HN 0.770 nan 8.240 nan 0.000 0.480 325 G N 0.419 109.244 108.800 0.042 0.000 2.259 325 G HA2 -0.227 3.736 3.960 0.004 0.000 0.217 325 G HA3 -0.227 3.736 3.960 0.004 0.000 0.217 325 G C 0.316 175.240 174.900 0.040 0.000 1.001 325 G CA -0.237 44.888 45.100 0.041 0.000 0.627 325 G HN 0.749 nan 8.290 nan 0.000 0.501 326 C N 1.897 121.221 119.300 0.039 0.000 2.520 326 C HA 0.827 5.289 4.460 0.004 0.000 0.376 326 C C 1.112 176.119 174.990 0.029 0.000 1.268 326 C CA 0.610 59.648 59.018 0.034 0.000 2.414 326 C CB 0.818 28.576 27.740 0.030 0.000 2.521 326 C HN 0.993 nan 8.230 nan 0.000 0.618 327 T N -1.456 113.115 114.554 0.028 0.000 2.831 327 T HA 0.397 4.750 4.350 0.004 0.000 0.287 327 T C 0.322 175.008 174.700 -0.024 0.000 1.070 327 T CA -0.536 61.576 62.100 0.020 0.000 1.010 327 T CB 1.030 69.935 68.868 0.061 0.000 1.264 327 T HN 0.550 nan 8.240 nan 0.000 0.532 328 E N -0.436 119.709 120.200 -0.091 0.000 2.401 328 E HA -0.011 4.341 4.350 0.004 0.000 0.199 328 E C 0.862 177.244 176.600 -0.364 0.000 1.023 328 E CA 1.303 57.558 56.400 -0.241 0.000 0.859 328 E CB -0.373 29.131 29.700 -0.326 0.000 0.780 328 E HN 0.796 nan 8.360 nan 0.000 0.523 329 H N -1.411 117.661 119.070 0.005 0.000 2.986 329 H HA 0.452 5.011 4.556 0.004 0.000 0.267 329 H C -0.285 175.045 175.328 0.003 0.000 1.072 329 H CA -0.226 55.824 56.048 0.003 0.000 1.202 329 H CB 1.276 31.040 29.762 0.004 0.000 1.535 329 H HN -0.003 nan 8.280 nan 0.000 0.522 330 I N 0.442 121.065 120.570 0.088 0.000 2.692 330 I HA 0.259 4.432 4.170 0.004 0.000 0.293 330 I C -1.405 174.732 176.117 0.033 0.000 1.200 330 I CA -0.985 60.349 61.300 0.058 0.000 1.036 330 I CB 1.596 39.632 38.000 0.061 0.000 1.258 330 I HN 0.118 nan 8.210 nan 0.000 0.421 331 C N 7.763 127.077 119.300 0.024 0.000 2.295 331 C HA 0.551 5.013 4.460 0.004 0.000 0.331 331 C C 0.726 175.734 174.990 0.030 0.000 1.280 331 C CA -0.502 58.528 59.018 0.020 0.000 1.746 331 C CB 0.521 28.265 27.740 0.006 0.000 2.328 331 C HN 0.833 nan 8.230 nan 0.000 0.521 332 M N 4.906 124.530 119.600 0.039 0.000 2.673 332 M HA 0.195 4.678 4.480 0.004 0.000 0.334 332 M C 1.746 178.085 176.300 0.065 0.000 1.211 332 M CA 0.038 55.367 55.300 0.049 0.000 0.962 332 M CB 0.092 32.720 32.600 0.048 0.000 1.343 332 M HN 1.002 nan 8.290 nan 0.000 0.511 333 G N 1.147 109.985 108.800 0.063 0.000 2.479 333 G HA2 -0.185 3.777 3.960 0.004 0.000 0.220 333 G HA3 -0.185 3.777 3.960 0.004 0.000 0.220 333 G C 1.354 176.334 174.900 0.134 0.000 1.115 333 G CA 1.356 46.510 45.100 0.089 0.000 0.757 333 G HN 0.578 nan 8.290 nan 0.000 0.560 334 S N -0.422 115.346 115.700 0.114 0.000 2.568 334 S HA 0.388 4.861 4.470 0.004 0.000 0.232 334 S C 0.504 175.186 174.600 0.137 0.000 0.975 334 S CA -0.660 57.624 58.200 0.141 0.000 0.949 334 S CB 0.180 63.438 63.200 0.096 0.000 0.829 334 S HN -0.012 nan 8.310 nan 0.000 0.479 335 I N 2.734 123.376 120.570 0.120 0.000 2.416 335 I HA 0.223 4.395 4.170 0.004 0.000 0.288 335 I C 1.672 177.874 176.117 0.142 0.000 1.051 335 I CA -0.124 61.238 61.300 0.103 0.000 1.375 335 I CB 0.327 38.369 38.000 0.071 0.000 1.407 335 I HN 0.296 nan 8.210 nan 0.000 0.516 336 M N 5.451 125.135 119.600 0.140 0.000 2.159 336 M HA -0.068 4.414 4.480 0.004 0.000 0.263 336 M C 0.425 176.762 176.300 0.061 0.000 1.063 336 M CA 1.787 57.193 55.300 0.176 0.000 1.110 336 M CB -0.032 32.651 32.600 0.137 0.000 1.374 336 M HN 0.385 nan 8.290 nan 0.000 0.411 337 L N 0.814 122.050 121.223 0.021 0.000 2.481 337 L HA 0.326 4.668 4.340 0.004 0.000 0.255 337 L C -2.166 174.722 176.870 0.029 0.000 1.192 337 L CA -1.460 53.379 54.840 -0.002 0.000 0.924 337 L CB 0.986 43.005 42.059 -0.067 0.000 1.179 337 L HN 0.018 nan 8.230 nan 0.000 0.491 349 A N 4.931 127.750 122.820 -0.002 0.000 2.388 349 A HA 0.805 5.127 4.320 0.004 0.000 0.257 349 A C 0.652 178.248 177.584 0.019 0.000 1.095 349 A CA 0.487 52.529 52.037 0.008 0.000 0.791 349 A CB 0.620 19.625 19.000 0.007 0.000 1.029 349 A HN 1.624 nan 8.150 nan 0.000 0.489 350 T N 0.076 114.646 114.554 0.026 0.000 2.927 350 T HA 0.379 4.731 4.350 0.004 0.000 0.281 350 T C 0.928 175.656 174.700 0.047 0.000 0.998 350 T CA -0.667 61.451 62.100 0.031 0.000 1.019 350 T CB 1.143 70.026 68.868 0.026 0.000 1.061 350 T HN 0.616 nan 8.240 nan 0.000 0.518 351 K N 0.371 120.800 120.400 0.047 0.000 2.089 351 K HA -0.233 4.090 4.320 0.004 0.000 0.210 351 K C 1.902 178.544 176.600 0.071 0.000 1.048 351 K CA 2.080 58.403 56.287 0.060 0.000 0.926 351 K CB -0.403 32.120 32.500 0.038 0.000 0.714 351 K HN 0.831 nan 8.250 nan 0.000 0.448 352 D N 1.142 121.573 120.400 0.052 0.000 2.127 352 D HA -0.241 4.401 4.640 0.004 0.000 0.190 352 D C 1.973 178.314 176.300 0.069 0.000 1.000 352 D CA 2.214 56.245 54.000 0.053 0.000 0.839 352 D CB -0.025 40.797 40.800 0.036 0.000 0.955 352 D HN 0.400 nan 8.370 nan 0.000 0.446 353 Q N -0.795 119.040 119.800 0.059 0.000 2.187 353 Q HA -0.032 4.311 4.340 0.004 0.000 0.199 353 Q C 2.336 178.378 176.000 0.070 0.000 0.957 353 Q CA 0.417 56.253 55.803 0.055 0.000 0.857 353 Q CB -0.279 28.482 28.738 0.038 0.000 0.929 353 Q HN 0.319 nan 8.270 nan 0.000 0.453 354 L N 0.556 121.835 121.223 0.093 0.000 2.027 354 L HA -0.078 4.265 4.340 0.004 0.000 0.206 354 L C 2.144 179.091 176.870 0.130 0.000 1.074 354 L CA 1.567 56.479 54.840 0.120 0.000 0.745 354 L CB -0.672 41.475 42.059 0.147 0.000 0.898 354 L HN 0.174 nan 8.230 nan 0.000 0.433 355 F N 1.301 121.259 119.950 0.013 0.000 2.134 355 F HA -0.087 4.443 4.527 0.004 0.000 0.299 355 F C -0.551 175.245 175.800 -0.006 0.000 1.097 355 F CA 1.354 59.339 58.000 -0.024 0.000 1.264 355 F CB -1.592 37.384 39.000 -0.041 0.000 1.001 355 F HN 0.176 nan 8.300 nan 0.000 0.479 356 P HA -0.178 nan 4.420 nan 0.000 0.216 356 P C 2.144 179.362 177.300 -0.136 0.000 1.150 356 P CA 1.673 64.695 63.100 -0.130 0.000 0.837 356 P CB -0.231 31.468 31.700 -0.003 0.000 0.786 357 L N -0.816 120.371 121.223 -0.060 0.000 2.083 357 L HA -0.143 4.200 4.340 0.004 0.000 0.209 357 L C 2.670 179.548 176.870 0.013 0.000 1.083 357 L CA 1.608 56.447 54.840 -0.001 0.000 0.752 357 L CB -1.218 40.862 42.059 0.035 0.000 0.899 357 L HN -0.054 nan 8.230 nan 0.000 0.433 358 A N 0.229 123.001 122.820 -0.081 0.000 1.873 358 A HA -0.242 4.080 4.320 0.004 0.000 0.215 358 A C 2.386 179.870 177.584 -0.168 0.000 1.186 358 A CA 1.884 53.867 52.037 -0.091 0.000 0.616 358 A CB -0.449 18.306 19.000 -0.408 0.000 0.823 358 A HN 0.308 nan 8.150 nan 0.000 0.442 359 K N 0.046 120.151 120.400 -0.491 0.000 2.020 359 K HA -0.242 4.080 4.320 0.004 0.000 0.212 359 K C 1.928 178.467 176.600 -0.101 0.000 1.050 359 K CA 1.986 58.036 56.287 -0.396 0.000 0.929 359 K CB -0.264 31.898 32.500 -0.564 0.000 0.714 359 K HN 0.648 nan 8.250 nan 0.000 0.443 360 E N -0.251 119.921 120.200 -0.047 0.000 2.058 360 E HA -0.235 4.117 4.350 0.004 0.000 0.194 360 E C 1.976 178.626 176.600 0.083 0.000 0.997 360 E CA 1.521 57.943 56.400 0.036 0.000 0.801 360 E CB -0.354 29.377 29.700 0.051 0.000 0.746 360 E HN 0.357 nan 8.360 nan 0.000 0.450 361 F N 1.709 121.666 119.950 0.011 0.000 2.095 361 F HA -0.183 4.347 4.527 0.004 0.000 0.298 361 F C 1.979 177.827 175.800 0.079 0.000 1.104 361 F CA 1.407 59.443 58.000 0.059 0.000 1.232 361 F CB -0.190 38.858 39.000 0.080 0.000 0.987 361 F HN -0.107 nan 8.300 nan 0.000 0.475 362 L N -0.188 120.960 121.223 -0.126 0.000 2.109 362 L HA -0.173 4.169 4.340 0.004 0.000 0.207 362 L C 2.142 178.982 176.870 -0.049 0.000 1.086 362 L CA 1.155 55.938 54.840 -0.095 0.000 0.760 362 L CB -0.856 41.275 42.059 0.121 0.000 0.910 362 L HN 0.060 nan 8.230 nan 0.000 0.437 363 D N -0.079 120.332 120.400 0.018 0.000 2.104 363 D HA -0.223 4.419 4.640 0.004 0.000 0.194 363 D C 2.226 178.538 176.300 0.020 0.000 0.994 363 D CA 1.142 55.206 54.000 0.107 0.000 0.830 363 D CB -0.158 40.813 40.800 0.285 0.000 0.959 363 D HN 0.314 nan 8.370 nan 0.000 0.452 364 Q N -0.896 118.853 119.800 -0.085 0.000 2.045 364 Q HA -0.224 4.118 4.340 0.004 0.000 0.206 364 Q C 2.162 177.941 176.000 -0.367 0.000 0.991 364 Q CA 1.470 57.181 55.803 -0.153 0.000 0.851 364 Q CB -0.257 28.418 28.738 -0.106 0.000 0.911 364 Q HN 0.407 nan 8.270 nan 0.000 0.418 365 Y N -0.237 119.584 120.300 -0.800 0.000 2.114 365 Y HA -0.306 4.246 4.550 0.004 0.000 0.284 365 Y C 1.785 177.207 175.900 -0.796 0.000 1.143 365 Y CA 1.806 59.178 58.100 -1.213 0.000 1.135 365 Y CB -0.602 37.061 38.460 -1.328 0.000 0.980 365 Y HN 0.139 nan 8.280 nan 0.000 0.499 366 Y N -0.074 119.814 120.300 -0.687 0.000 2.274 366 Y HA -0.237 4.315 4.550 0.004 0.000 0.290 366 Y C 2.832 178.478 175.900 -0.423 0.000 1.145 366 Y CA 1.777 59.475 58.100 -0.670 0.000 1.203 366 Y CB -0.626 37.309 38.460 -0.875 0.000 0.984 366 Y HN 0.120 nan 8.280 nan 0.000 0.533 367 S N -0.575 115.047 115.700 -0.131 0.000 2.368 367 S HA -0.236 4.236 4.470 0.004 0.000 0.225 367 S C 2.314 176.807 174.600 -0.178 0.000 1.030 367 S CA 1.430 59.584 58.200 -0.076 0.000 0.999 367 S CB -0.631 62.524 63.200 -0.075 0.000 0.844 367 S HN 0.670 nan 8.310 nan 0.000 0.459 368 S N 2.711 118.235 115.700 -0.294 0.000 2.368 368 S HA -0.112 4.360 4.470 0.004 0.000 0.225 368 S C 1.811 176.263 174.600 -0.248 0.000 1.030 368 S CA 1.352 59.424 58.200 -0.214 0.000 0.999 368 S CB -0.915 62.188 63.200 -0.161 0.000 0.844 368 S HN 0.724 nan 8.310 nan 0.000 0.459 369 I N -1.817 118.477 120.570 -0.459 0.000 3.564 369 I HA 0.325 4.498 4.170 0.004 0.000 0.294 369 I C 0.158 176.152 176.117 -0.205 0.000 1.289 369 I CA -0.156 60.924 61.300 -0.366 0.000 1.325 369 I CB -0.706 36.950 38.000 -0.572 0.000 1.039 369 I HN 0.072 nan 8.210 nan 0.000 0.474 370 K N 1.822 122.132 120.400 -0.150 0.000 3.150 370 K HA -0.137 4.186 4.320 0.004 0.000 0.267 370 K C -0.163 176.430 176.600 -0.011 0.000 1.028 370 K CA 0.309 56.562 56.287 -0.057 0.000 0.753 370 K CB -1.023 31.452 32.500 -0.042 0.000 1.288 370 K HN 0.495 nan 8.250 nan 0.000 0.473 371 R N 0.138 120.646 120.500 0.012 0.000 2.642 371 R HA 0.134 4.476 4.340 0.004 0.000 0.435 371 R C -0.325 176.061 176.300 0.144 0.000 1.046 371 R CA -0.395 55.760 56.100 0.092 0.000 1.103 371 R CB 0.007 30.394 30.300 0.145 0.000 1.425 371 R HN 0.193 nan 8.270 nan 0.000 0.586 372 F N 1.336 121.285 119.950 -0.002 0.000 2.541 372 F HA 0.255 4.785 4.527 0.004 0.000 0.378 372 F C 1.403 177.296 175.800 0.155 0.000 1.068 372 F CA 1.788 59.818 58.000 0.050 0.000 1.199 372 F CB 0.659 39.656 39.000 -0.005 0.000 1.091 372 F HN 0.547 nan 8.300 nan 0.000 0.555 373 G N 3.067 111.820 108.800 -0.078 0.000 2.176 373 G HA2 -0.290 3.673 3.960 0.004 0.000 0.253 373 G HA3 -0.290 3.673 3.960 0.004 0.000 0.253 373 G C 0.304 175.148 174.900 -0.093 0.000 0.979 373 G CA 0.208 45.208 45.100 -0.167 0.000 0.641 373 G HN 1.145 nan 8.290 nan 0.000 0.530 374 S N -0.287 115.397 115.700 -0.028 0.000 2.589 374 S HA 0.444 4.916 4.470 0.004 0.000 0.265 374 S C 1.408 175.952 174.600 -0.093 0.000 1.342 374 S CA 0.710 58.892 58.200 -0.029 0.000 1.005 374 S CB 1.669 64.884 63.200 0.024 0.000 0.909 374 S HN 0.529 nan 8.310 nan 0.000 0.555 375 K N 1.013 121.373 120.400 -0.066 0.000 2.044 375 K HA -0.191 4.131 4.320 0.004 0.000 0.210 375 K C 2.278 178.824 176.600 -0.091 0.000 1.049 375 K CA 1.558 57.798 56.287 -0.078 0.000 0.927 375 K CB -0.947 31.527 32.500 -0.043 0.000 0.713 375 K HN 0.778 nan 8.250 nan 0.000 0.443 376 A N 0.454 123.246 122.820 -0.048 0.000 1.908 376 A HA -0.248 4.074 4.320 0.004 0.000 0.218 376 A C 2.065 179.511 177.584 -0.230 0.000 1.181 376 A CA 1.892 53.916 52.037 -0.020 0.000 0.627 376 A CB -1.007 18.071 19.000 0.130 0.000 0.818 376 A HN 0.646 nan 8.150 nan 0.000 0.445 377 H N -1.179 117.505 119.070 -0.644 0.000 2.267 377 H HA -0.157 4.402 4.556 0.004 0.000 0.297 377 H C 2.082 177.034 175.328 -0.626 0.000 1.080 377 H CA 1.712 57.054 56.048 -1.176 0.000 1.278 377 H CB -0.085 29.120 29.762 -0.928 0.000 1.365 377 H HN 0.335 nan 8.280 nan 0.000 0.489 378 M N 0.821 120.147 119.600 -0.457 0.000 2.117 378 M HA -0.149 4.334 4.480 0.004 0.000 0.262 378 M C 1.670 177.836 176.300 -0.222 0.000 1.065 378 M CA 1.156 56.224 55.300 -0.388 0.000 1.114 378 M CB -0.798 31.624 32.600 -0.296 0.000 1.361 378 M HN 0.337 nan 8.290 nan 0.000 0.408 379 D N -0.241 120.062 120.400 -0.161 0.000 2.144 379 D HA -0.140 4.502 4.640 0.004 0.000 0.200 379 D C 2.111 178.376 176.300 -0.057 0.000 0.978 379 D CA 1.022 54.969 54.000 -0.088 0.000 0.833 379 D CB -0.270 40.499 40.800 -0.052 0.000 0.961 379 D HN 0.152 nan 8.370 nan 0.000 0.470 380 R N 0.819 121.279 120.500 -0.066 0.000 2.073 380 R HA -0.010 4.333 4.340 0.004 0.000 0.234 380 R C 2.314 178.621 176.300 0.013 0.000 1.134 380 R CA 0.946 57.052 56.100 0.011 0.000 0.952 380 R CB -0.880 29.468 30.300 0.081 0.000 0.850 380 R HN 0.167 nan 8.270 nan 0.000 0.433 381 L N 0.348 121.551 121.223 -0.033 0.000 1.990 381 L HA -0.223 4.119 4.340 0.004 0.000 0.213 381 L C 2.641 179.561 176.870 0.083 0.000 1.072 381 L CA 2.149 57.013 54.840 0.040 0.000 0.755 381 L CB -0.649 41.385 42.059 -0.042 0.000 0.889 381 L HN 0.424 nan 8.230 nan 0.000 0.432 382 E N 0.127 120.317 120.200 -0.017 0.000 2.072 382 E HA -0.279 4.073 4.350 0.004 0.000 0.191 382 E C 2.107 178.682 176.600 -0.042 0.000 0.985 382 E CA 1.312 57.680 56.400 -0.053 0.000 0.801 382 E CB 0.038 29.693 29.700 -0.075 0.000 0.750 382 E HN 0.475 nan 8.360 nan 0.000 0.452 383 E N 0.108 120.299 120.200 -0.014 0.000 2.118 383 E HA -0.176 4.176 4.350 0.004 0.000 0.195 383 E C 2.061 178.673 176.600 0.020 0.000 0.992 383 E CA 1.272 57.675 56.400 0.005 0.000 0.804 383 E CB 0.144 29.859 29.700 0.025 0.000 0.741 383 E HN 0.128 nan 8.360 nan 0.000 0.458 384 V N 1.671 121.603 119.914 0.030 0.000 2.323 384 V HA -0.244 3.878 4.120 0.004 0.000 0.244 384 V C 2.408 178.513 176.094 0.018 0.000 1.041 384 V CA 1.960 64.254 62.300 -0.010 0.000 1.025 384 V CB -0.835 30.891 31.823 -0.161 0.000 0.656 384 V HN 0.441 nan 8.190 nan 0.000 0.451 385 N N 0.127 118.850 118.700 0.037 0.000 2.036 385 N HA -0.268 4.474 4.740 0.004 0.000 0.195 385 N C 1.964 177.358 175.510 -0.193 0.000 1.037 385 N CA 1.702 54.568 53.050 -0.306 0.000 0.855 385 N CB -0.059 37.978 38.487 -0.750 0.000 1.033 385 N HN 0.445 nan 8.380 nan 0.000 0.423 386 K N 0.627 120.953 120.400 -0.122 0.000 2.103 386 K HA -0.176 4.147 4.320 0.004 0.000 0.207 386 K C 1.969 178.552 176.600 -0.029 0.000 1.048 386 K CA 1.179 57.420 56.287 -0.077 0.000 0.930 386 K CB -0.099 32.368 32.500 -0.055 0.000 0.716 386 K HN 0.336 nan 8.250 nan 0.000 0.444 387 E N 0.818 121.023 120.200 0.008 0.000 2.106 387 E HA -0.145 4.207 4.350 0.004 0.000 0.192 387 E C 1.931 178.571 176.600 0.068 0.000 0.984 387 E CA 0.729 57.161 56.400 0.054 0.000 0.806 387 E CB 0.073 29.837 29.700 0.106 0.000 0.750 387 E HN 0.234 nan 8.360 nan 0.000 0.458 388 I N 1.624 122.235 120.570 0.068 0.000 2.179 388 I HA -0.282 3.890 4.170 0.004 0.000 0.242 388 I C 2.684 178.819 176.117 0.030 0.000 1.088 388 I CA 1.604 62.954 61.300 0.084 0.000 1.357 388 I CB -0.526 37.542 38.000 0.114 0.000 1.051 388 I HN 0.266 nan 8.210 nan 0.000 0.409 389 E N 0.555 120.742 120.200 -0.021 0.000 2.160 389 E HA -0.271 4.082 4.350 0.004 0.000 0.195 389 E C 2.142 178.734 176.600 -0.013 0.000 0.991 389 E CA 1.869 58.249 56.400 -0.033 0.000 0.810 389 E CB -0.194 29.465 29.700 -0.070 0.000 0.742 389 E HN 0.378 nan 8.360 nan 0.000 0.466 390 S N -0.122 115.576 115.700 -0.004 0.000 2.421 390 S HA -0.055 4.417 4.470 0.004 0.000 0.224 390 S C 2.018 176.626 174.600 0.012 0.000 1.035 390 S CA 1.402 59.603 58.200 0.002 0.000 0.953 390 S CB -0.066 63.136 63.200 0.003 0.000 0.810 390 S HN 0.545 nan 8.310 nan 0.000 0.497 391 T N -3.279 111.291 114.554 0.026 0.000 3.040 391 T HA 0.381 4.733 4.350 0.004 0.000 0.266 391 T C 0.737 175.455 174.700 0.031 0.000 1.005 391 T CA 0.840 62.956 62.100 0.027 0.000 0.906 391 T CB 0.068 68.956 68.868 0.034 0.000 1.082 391 T HN 0.216 nan 8.240 nan 0.000 0.531 392 S N -0.404 115.320 115.700 0.040 0.000 2.929 392 S HA -0.162 4.311 4.470 0.004 0.000 0.271 392 S C 0.328 174.970 174.600 0.069 0.000 1.295 392 S CA 1.602 59.829 58.200 0.045 0.000 1.277 392 S CB -1.677 61.538 63.200 0.025 0.000 1.557 392 S HN 1.014 nan 8.310 nan 0.000 0.666 393 T N -1.191 113.417 114.554 0.091 0.000 2.618 393 T HA 0.731 5.084 4.350 0.004 0.000 0.293 393 T C -1.898 172.947 174.700 0.242 0.000 1.093 393 T CA 0.058 62.229 62.100 0.119 0.000 1.061 393 T CB 1.530 70.400 68.868 0.004 0.000 1.498 393 T HN 0.673 nan 8.240 nan 0.000 0.494 394 Y N -0.643 119.663 120.300 0.010 0.000 2.656 394 Y HA 0.776 5.328 4.550 0.004 0.000 0.334 394 Y C -1.478 174.435 175.900 0.021 0.000 1.179 394 Y CA -1.270 56.847 58.100 0.028 0.000 1.050 394 Y CB 0.973 39.470 38.460 0.062 0.000 1.308 394 Y HN 0.339 nan 8.280 nan 0.000 0.456 395 Q N 2.497 122.332 119.800 0.059 0.000 2.282 395 Q HA 0.468 4.810 4.340 0.004 0.000 0.260 395 Q C -0.847 175.198 176.000 0.075 0.000 0.964 395 Q CA -0.745 55.047 55.803 -0.018 0.000 0.880 395 Q CB 2.640 31.400 28.738 0.036 0.000 1.286 395 Q HN 0.794 nan 8.270 nan 0.000 0.445 396 L N 2.465 123.689 121.223 0.002 0.000 2.397 396 L HA 0.194 4.537 4.340 0.004 0.000 0.271 396 L C 0.787 177.687 176.870 0.050 0.000 1.148 396 L CA -0.519 54.364 54.840 0.073 0.000 0.825 396 L CB 0.336 42.406 42.059 0.018 0.000 1.117 396 L HN 0.219 nan 8.230 nan 0.000 0.456 397 K N 1.733 122.163 120.400 0.050 0.000 2.276 397 K HA -0.001 4.322 4.320 0.004 0.000 0.259 397 K C 0.565 177.148 176.600 -0.028 0.000 1.001 397 K CA -0.195 56.098 56.287 0.010 0.000 0.927 397 K CB 0.498 32.995 32.500 -0.004 0.000 0.969 397 K HN 0.445 nan 8.250 nan 0.000 0.490 398 D N 0.653 121.038 120.400 -0.025 0.000 2.123 398 D HA -0.152 4.491 4.640 0.004 0.000 0.196 398 D C 1.642 177.918 176.300 -0.040 0.000 0.992 398 D CA 2.111 56.088 54.000 -0.038 0.000 0.833 398 D CB -0.329 40.456 40.800 -0.024 0.000 0.954 398 D HN 0.725 nan 8.370 nan 0.000 0.455 399 T N -0.840 113.692 114.554 -0.037 0.000 2.788 399 T HA -0.146 4.206 4.350 0.004 0.000 0.268 399 T C 1.815 176.463 174.700 -0.085 0.000 1.044 399 T CA 1.188 63.279 62.100 -0.016 0.000 1.139 399 T CB -0.382 68.497 68.868 0.019 0.000 0.867 399 T HN 0.223 nan 8.240 nan 0.000 0.454 400 E N 0.754 120.799 120.200 -0.258 0.000 2.107 400 E HA 0.058 4.411 4.350 0.004 0.000 0.191 400 E C 2.079 178.727 176.600 0.080 0.000 0.982 400 E CA 0.687 56.921 56.400 -0.276 0.000 0.809 400 E CB -0.271 29.311 29.700 -0.196 0.000 0.756 400 E HN 0.309 nan 8.360 nan 0.000 0.459 401 L N 1.043 122.253 121.223 -0.022 0.000 2.017 401 L HA -0.176 4.166 4.340 0.004 0.000 0.208 401 L C 2.029 178.869 176.870 -0.050 0.000 1.073 401 L CA 1.533 56.313 54.840 -0.100 0.000 0.745 401 L CB -0.166 41.785 42.059 -0.180 0.000 0.894 401 L HN 0.106 nan 8.230 nan 0.000 0.432 402 I N -1.760 118.813 120.570 0.004 0.000 2.142 402 I HA -0.356 3.817 4.170 0.004 0.000 0.240 402 I C 2.381 178.598 176.117 0.166 0.000 1.078 402 I CA 1.856 63.181 61.300 0.042 0.000 1.343 402 I CB -0.593 37.430 38.000 0.039 0.000 1.046 402 I HN 0.330 nan 8.210 nan 0.000 0.405 403 Y N 1.756 122.147 120.300 0.152 0.000 2.114 403 Y HA -0.275 4.277 4.550 0.004 0.000 0.282 403 Y C 2.401 178.503 175.900 0.337 0.000 1.165 403 Y CA 1.825 60.106 58.100 0.301 0.000 1.148 403 Y CB -0.820 37.835 38.460 0.324 0.000 0.972 403 Y HN 0.117 nan 8.280 nan 0.000 0.504 404 G N -0.356 108.659 108.800 0.358 0.000 2.421 404 G HA2 -0.277 3.686 3.960 0.004 0.000 0.216 404 G HA3 -0.277 3.686 3.960 0.004 0.000 0.216 404 G C 1.796 176.670 174.900 -0.043 0.000 1.171 404 G CA 1.075 46.267 45.100 0.154 0.000 0.775 404 G HN 0.627 nan 8.290 nan 0.000 0.543 405 A N 0.702 123.487 122.820 -0.058 0.000 1.898 405 A HA 0.038 4.360 4.320 0.004 0.000 0.216 405 A C 2.304 179.918 177.584 0.049 0.000 1.181 405 A CA 1.894 53.884 52.037 -0.078 0.000 0.620 405 A CB -0.331 18.633 19.000 -0.060 0.000 0.819 405 A HN 0.369 nan 8.150 nan 0.000 0.442 406 K N -1.259 119.213 120.400 0.121 0.000 2.057 406 K HA -0.185 4.137 4.320 0.004 0.000 0.207 406 K C 1.937 178.570 176.600 0.056 0.000 1.049 406 K CA 1.834 58.260 56.287 0.233 0.000 0.931 406 K CB -0.318 32.354 32.500 0.288 0.000 0.714 406 K HN 0.650 nan 8.250 nan 0.000 0.440 407 H N -0.115 118.859 119.070 -0.161 0.000 2.428 407 H HA 0.044 4.603 4.556 0.004 0.000 0.296 407 H C 1.909 177.090 175.328 -0.244 0.000 1.062 407 H CA 1.149 56.995 56.048 -0.337 0.000 1.350 407 H CB -0.046 29.415 29.762 -0.502 0.000 1.403 407 H HN 0.254 nan 8.280 nan 0.000 0.533 408 A N 0.494 123.214 122.820 -0.166 0.000 1.908 408 A HA -0.217 4.105 4.320 0.004 0.000 0.218 408 A C 2.052 179.606 177.584 -0.049 0.000 1.181 408 A CA 1.549 53.373 52.037 -0.356 0.000 0.627 408 A CB -1.001 17.406 19.000 -0.988 0.000 0.818 408 A HN 0.604 nan 8.150 nan 0.000 0.445 409 W N 0.831 122.100 121.300 -0.051 0.000 2.354 409 W HA -0.133 4.530 4.660 0.004 0.000 0.315 409 W C 2.375 178.848 176.519 -0.076 0.000 1.206 409 W CA 1.573 58.949 57.345 0.052 0.000 1.290 409 W CB -0.778 28.716 29.460 0.056 0.000 1.152 409 W HN 0.362 nan 8.180 nan 0.000 0.489 410 R N 0.261 120.655 120.500 -0.176 0.000 2.139 410 R HA -0.204 4.138 4.340 0.004 0.000 0.243 410 R C 1.482 177.592 176.300 -0.317 0.000 1.145 410 R CA 1.829 57.584 56.100 -0.575 0.000 0.976 410 R CB -0.522 28.983 30.300 -1.325 0.000 0.866 410 R HN 0.119 nan 8.270 nan 0.000 0.449 411 N N 0.010 118.599 118.700 -0.186 0.000 2.398 411 N HA 0.027 4.770 4.740 0.004 0.000 0.188 411 N C -0.472 175.005 175.510 -0.055 0.000 1.122 411 N CA 0.560 53.537 53.050 -0.121 0.000 0.866 411 N CB 0.646 39.071 38.487 -0.103 0.000 0.970 411 N HN 0.146 nan 8.380 nan 0.000 0.462 412 A N 1.019 123.858 122.820 0.032 0.000 2.544 412 A HA 0.192 4.514 4.320 0.004 0.000 0.301 412 A C 1.431 179.028 177.584 0.022 0.000 1.368 412 A CA -0.257 51.815 52.037 0.059 0.000 1.045 412 A CB -0.197 18.906 19.000 0.173 0.000 1.129 412 A HN 0.259 nan 8.150 nan 0.000 0.540 413 S N 2.764 118.437 115.700 -0.045 0.000 2.442 413 S HA -0.180 4.292 4.470 0.004 0.000 0.236 413 S C 1.495 176.076 174.600 -0.032 0.000 1.007 413 S CA 1.167 59.340 58.200 -0.044 0.000 0.965 413 S CB -0.253 62.885 63.200 -0.104 0.000 0.773 413 S HN 0.757 nan 8.310 nan 0.000 0.504 414 R N -0.258 120.190 120.500 -0.086 0.000 2.313 414 R HA 0.233 4.575 4.340 0.004 0.000 0.199 414 R C 0.323 176.646 176.300 0.038 0.000 0.958 414 R CA 0.160 56.223 56.100 -0.061 0.000 1.047 414 R CB -0.326 29.757 30.300 -0.362 0.000 0.955 414 R HN 0.445 nan 8.270 nan 0.000 0.481 415 C N 0.474 119.795 119.300 0.034 0.000 2.265 415 C HA 0.233 4.695 4.460 0.004 0.000 0.332 415 C C 1.864 176.858 174.990 0.008 0.000 1.248 415 C CA -0.709 58.358 59.018 0.081 0.000 1.727 415 C CB 0.553 28.413 27.740 0.199 0.000 2.348 415 C HN 0.269 nan 8.230 nan 0.000 0.519 416 V N 5.945 125.815 119.914 -0.073 0.000 3.306 416 V HA 0.179 4.302 4.120 0.004 0.000 0.264 416 V C 1.834 177.992 176.094 0.106 0.000 1.149 416 V CA 2.165 64.342 62.300 -0.206 0.000 1.143 416 V CB -0.128 31.571 31.823 -0.206 0.000 0.767 416 V HN 1.080 nan 8.190 nan 0.000 0.476 417 G N -0.797 108.090 108.800 0.146 0.000 3.371 417 G HA2 0.037 4.000 3.960 0.004 0.000 0.248 417 G HA3 0.037 4.000 3.960 0.004 0.000 0.248 417 G C 1.288 176.241 174.900 0.088 0.000 1.161 417 G CA -0.316 44.873 45.100 0.149 0.000 0.796 417 G HN 0.427 nan 8.290 nan 0.000 0.539 418 R N -0.209 120.291 120.500 0.001 0.000 2.280 418 R HA 0.157 4.499 4.340 0.004 0.000 0.207 418 R C 2.089 177.891 176.300 -0.830 0.000 1.043 418 R CA 0.027 55.867 56.100 -0.434 0.000 1.006 418 R CB -0.178 29.995 30.300 -0.212 0.000 0.885 418 R HN 0.444 nan 8.270 nan 0.000 0.467 419 I N 1.167 121.320 120.570 -0.695 0.000 2.381 419 I HA -0.325 3.847 4.170 0.004 0.000 0.255 419 I C 1.380 177.282 176.117 -0.359 0.000 1.140 419 I CA 1.519 62.524 61.300 -0.491 0.000 1.404 419 I CB 0.158 38.091 38.000 -0.112 0.000 1.075 419 I HN 0.214 nan 8.210 nan 0.000 0.433 420 Q N 0.422 119.981 119.800 -0.402 0.000 2.403 420 Q HA -0.103 4.239 4.340 0.004 0.000 0.203 420 Q C 1.607 177.120 176.000 -0.812 0.000 0.932 420 Q CA 0.520 56.091 55.803 -0.387 0.000 0.945 420 Q CB -0.208 28.476 28.738 -0.091 0.000 1.045 420 Q HN 0.816 nan 8.270 nan 0.000 0.511 421 W N 1.109 121.704 121.300 -1.175 0.000 2.331 421 W HA -0.199 4.463 4.660 0.004 0.000 0.291 421 W C 1.295 177.469 176.519 -0.574 0.000 1.214 421 W CA 1.517 58.010 57.345 -1.420 0.000 1.228 421 W CB -1.100 27.706 29.460 -1.091 0.000 1.135 421 W HN 0.166 nan 8.180 nan 0.000 0.537 422 S N 0.677 115.509 115.700 -1.447 0.000 2.527 422 S HA 0.061 4.533 4.470 0.004 0.000 0.222 422 S C 0.561 174.864 174.600 -0.496 0.000 0.985 422 S CA 0.109 57.569 58.200 -1.233 0.000 0.921 422 S CB -0.364 61.917 63.200 -1.530 0.000 0.772 422 S HN 0.205 nan 8.310 nan 0.000 0.529 423 K N 1.413 121.623 120.400 -0.317 0.000 2.354 423 K HA 0.556 4.879 4.320 0.004 0.000 0.257 423 K C -1.431 175.238 176.600 0.116 0.000 1.062 423 K CA -0.374 55.867 56.287 -0.076 0.000 0.971 423 K CB 1.186 33.676 32.500 -0.018 0.000 1.305 423 K HN 0.207 nan 8.250 nan 0.000 0.449 424 L N 2.220 123.504 121.223 0.102 0.000 2.476 424 L HA 0.282 4.624 4.340 0.004 0.000 0.269 424 L C -1.396 175.460 176.870 -0.023 0.000 0.965 424 L CA -0.551 54.384 54.840 0.157 0.000 0.845 424 L CB 1.978 44.196 42.059 0.265 0.000 1.259 424 L HN 0.382 nan 8.230 nan 0.000 0.403 425 Q N 3.008 122.742 119.800 -0.110 0.000 2.295 425 Q HA 0.534 4.877 4.340 0.004 0.000 0.259 425 Q C -1.470 174.174 176.000 -0.593 0.000 0.976 425 Q CA 0.042 55.606 55.803 -0.399 0.000 0.923 425 Q CB 1.131 29.552 28.738 -0.529 0.000 1.185 425 Q HN 0.534 nan 8.270 nan 0.000 0.410 426 V N 6.152 125.725 119.914 -0.567 0.000 2.370 426 V HA 0.409 4.531 4.120 0.004 0.000 0.283 426 V C -0.766 174.979 176.094 -0.582 0.000 1.023 426 V CA -0.550 61.480 62.300 -0.449 0.000 0.857 426 V CB 0.567 32.251 31.823 -0.231 0.000 0.985 426 V HN 0.634 nan 8.190 nan 0.000 0.443 427 F N 2.724 122.544 119.950 -0.216 0.000 2.385 427 F HA 0.370 4.899 4.527 0.004 0.000 0.360 427 F C 0.463 176.094 175.800 -0.282 0.000 1.122 427 F CA -1.133 56.734 58.000 -0.222 0.000 1.090 427 F CB 1.050 39.928 39.000 -0.204 0.000 1.150 427 F HN 0.426 nan 8.300 nan 0.000 0.472 428 D N 3.260 123.619 120.400 -0.068 0.000 2.352 428 D HA 0.337 4.979 4.640 0.004 0.000 0.245 428 D C 0.152 176.265 176.300 -0.311 0.000 1.224 428 D CA 0.141 54.027 54.000 -0.189 0.000 0.879 428 D CB 1.117 41.848 40.800 -0.115 0.000 1.057 428 D HN 0.613 nan 8.370 nan 0.000 0.491 429 A N 4.644 127.104 122.820 -0.600 0.000 2.713 429 A HA 0.170 4.493 4.320 0.004 0.000 0.296 429 A C 1.555 178.831 177.584 -0.513 0.000 1.255 429 A CA -0.414 51.023 52.037 -1.000 0.000 0.955 429 A CB 0.015 17.846 19.000 -1.947 0.000 1.149 429 A HN 0.553 nan 8.150 nan 0.000 0.538 430 R N 0.483 120.815 120.500 -0.281 0.000 2.280 430 R HA -0.066 4.277 4.340 0.004 0.000 0.207 430 R C 0.693 176.942 176.300 -0.085 0.000 1.043 430 R CA 1.152 57.158 56.100 -0.156 0.000 1.006 430 R CB 0.043 30.299 30.300 -0.073 0.000 0.885 430 R HN 0.648 nan 8.270 nan 0.000 0.467 431 D N -0.602 119.781 120.400 -0.028 0.000 2.340 431 D HA -0.062 4.581 4.640 0.004 0.000 0.220 431 D C 0.292 176.677 176.300 0.142 0.000 1.039 431 D CA -0.220 53.819 54.000 0.065 0.000 0.866 431 D CB -0.488 40.372 40.800 0.101 0.000 0.913 431 D HN -0.005 nan 8.370 nan 0.000 0.523 432 C N 1.290 120.680 119.300 0.149 0.000 2.644 432 C HA 0.435 4.898 4.460 0.004 0.000 0.417 432 C C 1.840 177.040 174.990 0.350 0.000 1.304 432 C CA 0.733 59.947 59.018 0.326 0.000 2.035 432 C CB 0.002 28.013 27.740 0.452 0.000 2.673 432 C HN 0.570 nan 8.230 nan 0.000 0.602 433 T N 0.193 114.984 114.554 0.394 0.000 2.969 433 T HA 0.262 4.615 4.350 0.004 0.000 0.258 433 T C 0.310 175.198 174.700 0.314 0.000 0.962 433 T CA 0.593 62.934 62.100 0.402 0.000 0.903 433 T CB -0.101 68.914 68.868 0.246 0.000 1.177 433 T HN 0.887 nan 8.240 nan 0.000 0.511 434 T N -1.745 112.977 114.554 0.280 0.000 2.883 434 T HA 0.804 5.156 4.350 0.004 0.000 0.296 434 T C 1.353 176.145 174.700 0.153 0.000 1.117 434 T CA -0.211 61.994 62.100 0.175 0.000 1.006 434 T CB 1.526 70.511 68.868 0.196 0.000 1.191 434 T HN 0.078 nan 8.240 nan 0.000 0.508 435 A N 0.209 123.094 122.820 0.108 0.000 1.933 435 A HA -0.022 4.301 4.320 0.004 0.000 0.218 435 A C 1.970 179.512 177.584 -0.070 0.000 1.175 435 A CA 1.838 53.911 52.037 0.060 0.000 0.628 435 A CB -1.481 17.625 19.000 0.178 0.000 0.814 435 A HN 1.016 nan 8.150 nan 0.000 0.444 436 H N -0.660 118.474 119.070 0.107 0.000 2.352 436 H HA -0.060 4.498 4.556 0.004 0.000 0.299 436 H C 2.381 177.711 175.328 0.002 0.000 1.097 436 H CA 1.818 57.872 56.048 0.010 0.000 1.311 436 H CB -0.318 29.547 29.762 0.172 0.000 1.377 436 H HN 0.486 nan 8.280 nan 0.000 0.504 437 G N -0.089 108.836 108.800 0.209 0.000 2.422 437 G HA2 -0.267 3.695 3.960 0.004 0.000 0.218 437 G HA3 -0.267 3.695 3.960 0.004 0.000 0.218 437 G C 1.616 176.692 174.900 0.292 0.000 1.146 437 G CA 1.043 46.278 45.100 0.225 0.000 0.769 437 G HN 0.291 nan 8.290 nan 0.000 0.547 438 M N -0.532 119.178 119.600 0.182 0.000 2.086 438 M HA 0.035 4.518 4.480 0.004 0.000 0.261 438 M C 2.325 178.664 176.300 0.065 0.000 1.067 438 M CA 1.333 56.675 55.300 0.071 0.000 1.116 438 M CB -0.460 31.951 32.600 -0.316 0.000 1.348 438 M HN 0.292 nan 8.290 nan 0.000 0.407 439 F N 1.376 121.107 119.950 -0.365 0.000 2.095 439 F HA -0.316 4.213 4.527 0.004 0.000 0.298 439 F C 2.116 177.807 175.800 -0.181 0.000 1.104 439 F CA 2.092 59.810 58.000 -0.471 0.000 1.232 439 F CB -0.274 38.040 39.000 -1.144 0.000 0.987 439 F HN 0.176 nan 8.300 nan 0.000 0.475 440 N N -0.487 118.064 118.700 -0.249 0.000 2.084 440 N HA -0.262 4.481 4.740 0.004 0.000 0.190 440 N C 1.828 177.190 175.510 -0.246 0.000 1.030 440 N CA 2.067 54.934 53.050 -0.305 0.000 0.849 440 N CB -0.762 37.615 38.487 -0.184 0.000 1.012 440 N HN 0.484 nan 8.380 nan 0.000 0.423 441 Y N 0.281 120.549 120.300 -0.053 0.000 2.207 441 Y HA -0.117 4.435 4.550 0.004 0.000 0.287 441 Y C 2.112 177.979 175.900 -0.056 0.000 1.156 441 Y CA 1.108 59.189 58.100 -0.032 0.000 1.182 441 Y CB -0.074 38.470 38.460 0.140 0.000 0.979 441 Y HN 0.155 nan 8.280 nan 0.000 0.521 442 I N -1.827 118.823 120.570 0.133 0.000 2.353 442 I HA -0.306 3.867 4.170 0.004 0.000 0.248 442 I C 2.277 178.334 176.117 -0.100 0.000 1.119 442 I CA 0.587 61.908 61.300 0.036 0.000 1.417 442 I CB -0.429 37.583 38.000 0.020 0.000 1.078 442 I HN 0.299 nan 8.210 nan 0.000 0.421 443 C N 1.009 120.134 119.300 -0.292 0.000 2.413 443 C HA -0.152 4.310 4.460 0.004 0.000 0.276 443 C C 2.630 177.529 174.990 -0.153 0.000 1.236 443 C CA 0.976 59.817 59.018 -0.295 0.000 1.735 443 C CB -1.380 26.063 27.740 -0.495 0.000 2.031 443 C HN 0.554 nan 8.230 nan 0.000 0.474 444 N N -0.116 118.479 118.700 -0.175 0.000 2.166 444 N HA -0.149 4.594 4.740 0.004 0.000 0.186 444 N C 1.411 176.839 175.510 -0.138 0.000 1.019 444 N CA 1.505 54.447 53.050 -0.180 0.000 0.856 444 N CB -0.871 37.441 38.487 -0.292 0.000 0.993 444 N HN 0.770 nan 8.380 nan 0.000 0.426 445 H N 0.319 119.260 119.070 -0.214 0.000 2.293 445 H HA -0.008 4.551 4.556 0.004 0.000 0.300 445 H C 1.833 177.201 175.328 0.067 0.000 1.082 445 H CA 1.565 57.562 56.048 -0.085 0.000 1.308 445 H CB 0.079 29.834 29.762 -0.011 0.000 1.375 445 H HN -0.095 nan 8.280 nan 0.000 0.495 446 V N 0.894 120.965 119.914 0.262 0.000 2.343 446 V HA -0.247 3.876 4.120 0.004 0.000 0.247 446 V C 2.484 178.662 176.094 0.140 0.000 1.051 446 V CA 2.230 64.639 62.300 0.182 0.000 1.036 446 V CB -0.499 31.350 31.823 0.044 0.000 0.654 446 V HN 0.406 nan 8.190 nan 0.000 0.451 447 K N -0.967 119.485 120.400 0.086 0.000 2.025 447 K HA -0.219 4.103 4.320 0.004 0.000 0.207 447 K C 2.259 178.916 176.600 0.096 0.000 1.049 447 K CA 1.853 58.178 56.287 0.062 0.000 0.933 447 K CB -0.346 32.167 32.500 0.021 0.000 0.714 447 K HN 0.539 nan 8.250 nan 0.000 0.438 448 Y N 0.652 120.964 120.300 0.020 0.000 2.145 448 Y HA -0.232 4.321 4.550 0.004 0.000 0.286 448 Y C 1.928 177.889 175.900 0.101 0.000 1.145 448 Y CA 1.794 59.934 58.100 0.067 0.000 1.148 448 Y CB -0.325 38.205 38.460 0.115 0.000 0.981 448 Y HN 0.142 nan 8.280 nan 0.000 0.507 449 A N -0.636 122.343 122.820 0.266 0.000 1.898 449 A HA -0.146 4.177 4.320 0.004 0.000 0.216 449 A C 2.198 179.847 177.584 0.107 0.000 1.181 449 A CA 2.148 54.315 52.037 0.217 0.000 0.620 449 A CB -1.293 17.904 19.000 0.329 0.000 0.819 449 A HN 0.518 nan 8.150 nan 0.000 0.442 450 T N -0.229 114.385 114.554 0.100 0.000 2.701 450 T HA -0.120 4.232 4.350 0.004 0.000 0.263 450 T C 1.115 175.821 174.700 0.010 0.000 1.040 450 T CA 1.426 63.571 62.100 0.075 0.000 1.147 450 T CB -0.410 68.502 68.868 0.073 0.000 0.865 450 T HN 0.656 nan 8.240 nan 0.000 0.426 451 N N 1.084 119.759 118.700 -0.042 0.000 2.727 451 N HA -0.225 4.517 4.740 0.004 0.000 0.249 451 N C -0.368 175.112 175.510 -0.049 0.000 1.048 451 N CA 0.764 53.761 53.050 -0.088 0.000 0.714 451 N CB -1.614 36.777 38.487 -0.160 0.000 0.959 451 N HN 0.593 nan 8.380 nan 0.000 0.544 452 K N -2.411 117.973 120.400 -0.025 0.000 3.016 452 K HA -0.228 4.095 4.320 0.004 0.000 0.262 452 K C 1.040 177.624 176.600 -0.026 0.000 1.043 452 K CA 1.048 57.321 56.287 -0.022 0.000 0.761 452 K CB -1.770 30.714 32.500 -0.027 0.000 1.230 452 K HN 0.982 nan 8.250 nan 0.000 0.485 453 G N 0.483 109.274 108.800 -0.014 0.000 2.238 453 G HA2 -0.315 3.648 3.960 0.004 0.000 0.217 453 G HA3 -0.315 3.648 3.960 0.004 0.000 0.217 453 G C -0.110 174.777 174.900 -0.022 0.000 0.996 453 G CA 0.119 45.209 45.100 -0.015 0.000 0.632 453 G HN 0.474 nan 8.290 nan 0.000 0.503 454 N N 1.206 119.881 118.700 -0.041 0.000 3.188 454 N HA 0.426 5.169 4.740 0.004 0.000 0.279 454 N C 0.147 175.627 175.510 -0.050 0.000 1.213 454 N CA -0.672 52.336 53.050 -0.071 0.000 1.138 454 N CB -0.097 38.343 38.487 -0.079 0.000 1.417 454 N HN 0.134 nan 8.380 nan 0.000 0.526 455 L N 2.285 123.508 121.223 0.000 0.000 2.485 455 L HA 0.126 4.468 4.340 0.004 0.000 0.275 455 L C 0.669 177.664 176.870 0.208 0.000 1.207 455 L CA 0.873 55.796 54.840 0.137 0.000 0.855 455 L CB 0.360 42.604 42.059 0.308 0.000 1.114 455 L HN 0.370 nan 8.230 nan 0.000 0.485 456 R N 1.231 121.866 120.500 0.225 0.000 2.621 456 R HA 0.476 4.818 4.340 0.004 0.000 0.292 456 R C -0.659 175.826 176.300 0.308 0.000 0.969 456 R CA -0.739 55.521 56.100 0.267 0.000 0.887 456 R CB 1.734 32.064 30.300 0.050 0.000 1.180 456 R HN 0.561 nan 8.270 nan 0.000 0.450 457 S N 1.295 117.173 115.700 0.297 0.000 2.549 457 S HA 0.492 4.964 4.470 0.004 0.000 0.283 457 S C -0.304 174.361 174.600 0.108 0.000 1.320 457 S CA -0.271 58.004 58.200 0.125 0.000 1.058 457 S CB 1.236 64.485 63.200 0.081 0.000 0.882 457 S HN 0.689 nan 8.310 nan 0.000 0.498 458 A N 2.603 125.444 122.820 0.035 0.000 2.606 458 A HA 0.829 5.151 4.320 0.004 0.000 0.293 458 A C -1.241 176.360 177.584 0.029 0.000 1.082 458 A CA -0.674 51.312 52.037 -0.085 0.000 0.685 458 A CB 1.176 20.048 19.000 -0.212 0.000 1.284 458 A HN 0.810 nan 8.150 nan 0.000 0.408 459 I N 0.257 120.833 120.570 0.010 0.000 2.802 459 I HA 0.696 4.869 4.170 0.004 0.000 0.298 459 I C -1.121 175.105 176.117 0.181 0.000 1.176 459 I CA -0.142 61.288 61.300 0.218 0.000 1.025 459 I CB 2.470 40.548 38.000 0.129 0.000 1.243 459 I HN 0.600 nan 8.210 nan 0.000 0.424 460 T N 7.616 122.314 114.554 0.240 0.000 2.812 460 T HA 0.577 4.930 4.350 0.004 0.000 0.282 460 T C -0.480 174.053 174.700 -0.279 0.000 0.990 460 T CA -0.228 61.863 62.100 -0.014 0.000 0.960 460 T CB 1.073 69.960 68.868 0.032 0.000 0.948 460 T HN 0.311 nan 8.240 nan 0.000 0.438 461 I N 4.020 124.319 120.570 -0.451 0.000 2.359 461 I HA 0.394 4.566 4.170 0.004 0.000 0.284 461 I C -0.468 175.336 176.117 -0.523 0.000 1.018 461 I CA -0.649 60.409 61.300 -0.402 0.000 1.173 461 I CB 0.606 38.344 38.000 -0.436 0.000 1.326 461 I HN 0.473 nan 8.210 nan 0.000 0.462 462 F N 6.763 126.645 119.950 -0.114 0.000 2.368 462 F HA 0.400 4.930 4.527 0.004 0.000 0.308 462 F C -1.823 173.852 175.800 -0.208 0.000 1.198 462 F CA -2.145 55.712 58.000 -0.238 0.000 1.130 462 F CB -0.209 38.696 39.000 -0.159 0.000 1.300 462 F HN 0.226 nan 8.300 nan 0.000 0.537 463 P HA 0.012 nan 4.420 nan 0.000 0.267 463 P C -1.026 176.198 177.300 -0.128 0.000 1.200 463 P CA -0.296 62.637 63.100 -0.278 0.000 0.772 463 P CB 0.254 31.614 31.700 -0.566 0.000 0.855 464 Q N 2.776 122.463 119.800 -0.187 0.000 2.454 464 Q HA 0.129 4.472 4.340 0.004 0.000 0.247 464 Q C 0.153 176.017 176.000 -0.227 0.000 1.028 464 Q CA -0.569 54.924 55.803 -0.516 0.000 0.910 464 Q CB 0.700 28.812 28.738 -1.044 0.000 1.276 464 Q HN 0.328 nan 8.270 nan 0.000 0.489 465 R N 0.555 120.928 120.500 -0.210 0.000 2.640 465 R HA -0.021 4.321 4.340 0.004 0.000 0.270 465 R C 0.197 176.448 176.300 -0.081 0.000 1.024 465 R CA 1.148 57.204 56.100 -0.073 0.000 1.085 465 R CB 0.491 30.748 30.300 -0.073 0.000 0.963 465 R HN 0.971 nan 8.270 nan 0.000 0.426 466 T N -0.555 113.996 114.554 -0.005 0.000 3.556 466 T HA 0.015 4.367 4.350 0.004 0.000 0.204 466 T C 0.876 175.577 174.700 0.002 0.000 0.896 466 T CA 0.229 62.317 62.100 -0.020 0.000 1.380 466 T CB -0.319 68.532 68.868 -0.028 0.000 1.584 466 T HN 0.712 nan 8.240 nan 0.000 0.411 467 D N 0.874 121.299 120.400 0.041 0.000 2.339 467 D HA 0.301 4.943 4.640 0.004 0.000 0.217 467 D C 1.627 177.970 176.300 0.072 0.000 1.050 467 D CA 0.640 54.675 54.000 0.058 0.000 0.856 467 D CB -0.479 40.367 40.800 0.077 0.000 0.922 467 D HN 0.957 nan 8.370 nan 0.000 0.518 468 G N 0.834 109.680 108.800 0.077 0.000 2.179 468 G HA2 -0.365 3.597 3.960 0.004 0.000 0.260 468 G HA3 -0.365 3.597 3.960 0.004 0.000 0.260 468 G C 0.946 175.879 174.900 0.056 0.000 0.977 468 G CA 0.448 45.580 45.100 0.053 0.000 0.641 468 G HN 0.471 nan 8.290 nan 0.000 0.533 469 K N -0.508 119.956 120.400 0.107 0.000 2.372 469 K HA 0.300 4.622 4.320 0.004 0.000 0.200 469 K C 0.618 177.109 176.600 -0.181 0.000 1.022 469 K CA 0.218 56.504 56.287 -0.002 0.000 1.125 469 K CB 0.367 32.874 32.500 0.012 0.000 0.855 469 K HN 0.506 nan 8.250 nan 0.000 0.524 470 H N 0.049 119.136 119.070 0.030 0.000 2.665 470 H HA 0.158 4.716 4.556 0.004 0.000 0.248 470 H C -1.059 174.309 175.328 0.066 0.000 1.175 470 H CA -0.769 55.301 56.048 0.036 0.000 0.952 470 H CB 0.321 30.119 29.762 0.060 0.000 1.883 470 H HN 0.008 nan 8.280 nan 0.000 0.623 471 D N 0.520 120.989 120.400 0.115 0.000 2.455 471 D HA -0.008 4.634 4.640 0.004 0.000 0.241 471 D C -0.079 176.287 176.300 0.109 0.000 1.138 471 D CA 0.461 54.551 54.000 0.149 0.000 0.877 471 D CB 0.420 41.270 40.800 0.085 0.000 1.187 471 D HN 0.100 nan 8.370 nan 0.000 0.451 472 F N 2.590 122.572 119.950 0.054 0.000 2.410 472 F HA 0.342 4.872 4.527 0.004 0.000 0.348 472 F C 1.027 176.848 175.800 0.035 0.000 1.106 472 F CA -0.125 57.892 58.000 0.029 0.000 1.163 472 F CB 0.652 39.678 39.000 0.043 0.000 1.129 472 F HN -0.126 nan 8.300 nan 0.000 0.516 473 R N 2.023 122.610 120.500 0.145 0.000 2.651 473 R HA 0.498 4.841 4.340 0.004 0.000 0.278 473 R C -1.631 174.781 176.300 0.187 0.000 1.010 473 R CA -0.976 55.216 56.100 0.153 0.000 0.896 473 R CB 1.953 32.323 30.300 0.117 0.000 1.211 473 R HN 0.338 nan 8.270 nan 0.000 0.456 474 V N 3.245 123.249 119.914 0.151 0.000 2.348 474 V HA 0.121 4.243 4.120 0.004 0.000 0.270 474 V C 0.471 176.720 176.094 0.258 0.000 1.037 474 V CA -0.402 61.997 62.300 0.166 0.000 0.872 474 V CB 0.950 32.814 31.823 0.069 0.000 1.002 474 V HN 0.729 nan 8.190 nan 0.000 0.464 475 W N 2.364 123.706 121.300 0.070 0.000 2.425 475 W HA -0.006 4.656 4.660 0.004 0.000 0.277 475 W C 1.075 177.636 176.519 0.070 0.000 1.231 475 W CA -0.254 57.219 57.345 0.214 0.000 1.248 475 W CB -0.721 28.994 29.460 0.426 0.000 1.117 475 W HN 0.522 nan 8.180 nan 0.000 0.568 476 N N 0.146 118.869 118.700 0.037 0.000 2.454 476 N HA -0.003 4.739 4.740 0.004 0.000 0.254 476 N C 1.344 176.679 175.510 -0.290 0.000 1.228 476 N CA 0.921 53.668 53.050 -0.505 0.000 0.900 476 N CB 0.704 39.014 38.487 -0.295 0.000 1.089 476 N HN -0.077 nan 8.380 nan 0.000 0.449 477 S N 1.056 116.552 115.700 -0.339 0.000 2.414 477 S HA -0.035 4.438 4.470 0.004 0.000 0.227 477 S C 0.329 174.825 174.600 -0.173 0.000 1.022 477 S CA 0.605 58.705 58.200 -0.167 0.000 0.958 477 S CB 0.063 63.212 63.200 -0.084 0.000 0.797 477 S HN 0.648 nan 8.310 nan 0.000 0.493 478 Q N -0.469 119.207 119.800 -0.207 0.000 2.423 478 Q HA 0.528 4.870 4.340 0.004 0.000 0.278 478 Q C 0.352 176.206 176.000 -0.243 0.000 1.097 478 Q CA -0.547 55.130 55.803 -0.211 0.000 0.809 478 Q CB 2.031 30.683 28.738 -0.143 0.000 1.391 478 Q HN 0.117 nan 8.270 nan 0.000 0.428 479 L N 0.648 121.724 121.223 -0.245 0.000 2.079 479 L HA -0.052 4.290 4.340 0.004 0.000 0.210 479 L C 0.517 177.231 176.870 -0.260 0.000 1.081 479 L CA 1.399 56.109 54.840 -0.217 0.000 0.752 479 L CB -0.092 41.837 42.059 -0.217 0.000 0.896 479 L HN 0.508 nan 8.230 nan 0.000 0.433 480 I N -0.507 119.823 120.570 -0.399 0.000 2.418 480 I HA 0.382 4.555 4.170 0.004 0.000 0.287 480 I C -0.210 175.316 176.117 -0.984 0.000 1.008 480 I CA -0.313 60.606 61.300 -0.635 0.000 1.104 480 I CB 1.765 39.342 38.000 -0.705 0.000 1.264 480 I HN 0.046 nan 8.210 nan 0.000 0.438 481 R N 4.096 124.137 120.500 -0.765 0.000 2.692 481 R HA 0.465 4.808 4.340 0.004 0.000 0.269 481 R C -1.778 174.276 176.300 -0.410 0.000 1.030 481 R CA -0.969 54.774 56.100 -0.596 0.000 0.882 481 R CB 2.454 32.624 30.300 -0.217 0.000 1.250 481 R HN 0.407 nan 8.270 nan 0.000 0.465 482 Y N 0.402 120.726 120.300 0.039 0.000 2.310 482 Y HA 0.460 5.013 4.550 0.004 0.000 0.326 482 Y C 0.870 176.826 175.900 0.094 0.000 1.151 482 Y CA -0.675 57.500 58.100 0.126 0.000 1.195 482 Y CB 1.496 40.124 38.460 0.281 0.000 1.210 482 Y HN 0.619 nan 8.280 nan 0.000 0.483 483 A N 1.712 124.679 122.820 0.244 0.000 2.466 483 A HA 0.518 4.840 4.320 0.004 0.000 0.238 483 A C 0.478 177.957 177.584 -0.175 0.000 1.074 483 A CA 0.368 52.388 52.037 -0.028 0.000 0.774 483 A CB -0.274 18.690 19.000 -0.060 0.000 1.015 483 A HN 0.894 nan 8.150 nan 0.000 0.498 484 G N -0.264 108.316 108.800 -0.367 0.000 2.566 484 G HA2 0.586 4.548 3.960 0.004 0.000 0.311 484 G HA3 0.586 4.548 3.960 0.004 0.000 0.311 484 G C -1.411 173.235 174.900 -0.424 0.000 1.322 484 G CA -0.319 44.608 45.100 -0.288 0.000 0.969 484 G HN 0.551 nan 8.290 nan 0.000 0.490 485 Y N 0.701 121.012 120.300 0.019 0.000 2.338 485 Y HA 0.453 5.005 4.550 0.004 0.000 0.333 485 Y C 0.369 176.264 175.900 -0.007 0.000 0.968 485 Y CA -0.993 57.115 58.100 0.013 0.000 1.123 485 Y CB 2.584 41.049 38.460 0.010 0.000 1.165 485 Y HN 0.463 nan 8.280 nan 0.000 0.452 486 K N 3.630 124.105 120.400 0.124 0.000 2.276 486 K HA 0.240 4.562 4.320 0.004 0.000 0.285 486 K C -0.395 176.242 176.600 0.062 0.000 1.062 486 K CA -0.467 55.860 56.287 0.068 0.000 0.918 486 K CB 0.580 33.104 32.500 0.039 0.000 1.055 486 K HN 0.581 nan 8.250 nan 0.000 0.477 487 Q N 4.129 123.953 119.800 0.041 0.000 2.260 487 Q HA 0.154 4.496 4.340 0.004 0.000 0.238 487 Q C -1.696 174.310 176.000 0.011 0.000 0.948 487 Q CA -1.961 53.854 55.803 0.020 0.000 0.895 487 Q CB 0.650 29.394 28.738 0.010 0.000 1.218 487 Q HN 0.509 nan 8.270 nan 0.000 0.470 488 P HA -0.166 nan 4.420 nan 0.000 0.219 488 P C 0.533 177.833 177.300 -0.000 0.000 1.146 488 P CA 1.362 64.462 63.100 -0.001 0.000 0.808 488 P CB 0.128 31.823 31.700 -0.007 0.000 0.779 489 D N -1.366 119.033 120.400 -0.001 0.000 2.363 489 D HA 0.047 4.689 4.640 0.004 0.000 0.226 489 D C 1.476 177.778 176.300 0.002 0.000 1.020 489 D CA 0.818 54.817 54.000 -0.001 0.000 0.892 489 D CB -0.819 39.979 40.800 -0.004 0.000 0.900 489 D HN 0.273 nan 8.370 nan 0.000 0.531 490 G N -0.146 108.657 108.800 0.006 0.000 2.213 490 G HA2 -0.277 3.685 3.960 0.004 0.000 0.236 490 G HA3 -0.277 3.685 3.960 0.004 0.000 0.236 490 G C 0.453 175.358 174.900 0.009 0.000 0.991 490 G CA 0.365 45.470 45.100 0.008 0.000 0.629 490 G HN 0.853 nan 8.290 nan 0.000 0.517 491 S N -0.121 115.584 115.700 0.008 0.000 2.614 491 S HA 0.680 5.152 4.470 0.004 0.000 0.265 491 S C 0.051 174.659 174.600 0.012 0.000 1.303 491 S CA 0.729 58.933 58.200 0.008 0.000 1.000 491 S CB 1.836 65.039 63.200 0.005 0.000 0.935 491 S HN 0.649 nan 8.310 nan 0.000 0.551 492 T N 1.958 116.515 114.554 0.005 0.000 2.829 492 T HA 0.514 4.867 4.350 0.004 0.000 0.280 492 T C -0.837 173.866 174.700 0.005 0.000 0.999 492 T CA -0.546 61.558 62.100 0.007 0.000 0.983 492 T CB 1.135 69.990 68.868 -0.021 0.000 0.968 492 T HN 0.612 nan 8.240 nan 0.000 0.446 493 L N 3.517 124.776 121.223 0.060 0.000 2.282 493 L HA 0.729 5.072 4.340 0.004 0.000 0.288 493 L C 0.678 177.601 176.870 0.089 0.000 1.033 493 L CA 1.086 55.974 54.840 0.080 0.000 0.807 493 L CB -0.060 42.076 42.059 0.128 0.000 1.209 493 L HN 0.984 nan 8.230 nan 0.000 0.423 494 G N 4.044 112.818 108.800 -0.044 0.000 2.499 494 G HA2 -0.236 3.727 3.960 0.004 0.000 0.232 494 G HA3 -0.236 3.727 3.960 0.004 0.000 0.232 494 G C -0.738 173.867 174.900 -0.492 0.000 1.251 494 G CA 0.023 45.046 45.100 -0.129 0.000 0.917 494 G HN 0.854 nan 8.290 nan 0.000 0.580 495 D N 1.566 121.790 120.400 -0.293 0.000 2.347 495 D HA 0.545 5.188 4.640 0.004 0.000 0.235 495 D C -0.955 175.260 176.300 -0.142 0.000 1.149 495 D CA -1.979 51.827 54.000 -0.323 0.000 0.850 495 D CB 1.375 42.310 40.800 0.225 0.000 1.061 495 D HN -0.004 nan 8.370 nan 0.000 0.487 496 P HA -0.061 nan 4.420 nan 0.000 0.222 496 P C 0.894 178.198 177.300 0.007 0.000 1.147 496 P CA 0.787 63.851 63.100 -0.059 0.000 0.790 496 P CB 0.246 31.916 31.700 -0.050 0.000 0.780 497 A N -0.334 122.516 122.820 0.050 0.000 2.070 497 A HA -0.131 4.192 4.320 0.004 0.000 0.220 497 A C 1.659 179.299 177.584 0.093 0.000 1.159 497 A CA 1.377 53.469 52.037 0.091 0.000 0.656 497 A CB -0.840 18.244 19.000 0.142 0.000 0.800 497 A HN 0.166 nan 8.150 nan 0.000 0.453 498 N N -0.561 118.185 118.700 0.078 0.000 2.234 498 N HA 0.135 4.877 4.740 0.004 0.000 0.227 498 N C 1.112 176.646 175.510 0.039 0.000 1.151 498 N CA 0.201 53.305 53.050 0.089 0.000 0.865 498 N CB 0.695 39.250 38.487 0.113 0.000 1.066 498 N HN 0.191 nan 8.380 nan 0.000 0.515 499 V N 1.247 121.161 119.914 0.001 0.000 2.255 499 V HA -0.281 3.841 4.120 0.004 0.000 0.247 499 V C 2.635 178.703 176.094 -0.044 0.000 1.051 499 V CA 1.898 64.177 62.300 -0.036 0.000 1.018 499 V CB -0.372 31.441 31.823 -0.017 0.000 0.641 499 V HN 0.380 nan 8.190 nan 0.000 0.445 500 Q N -1.131 118.650 119.800 -0.032 0.000 2.084 500 Q HA -0.238 4.104 4.340 0.004 0.000 0.202 500 Q C 2.187 178.051 176.000 -0.226 0.000 0.978 500 Q CA 2.182 57.919 55.803 -0.110 0.000 0.844 500 Q CB -0.197 28.489 28.738 -0.087 0.000 0.898 500 Q HN 0.637 nan 8.270 nan 0.000 0.426 501 F N 0.931 120.679 119.950 -0.336 0.000 2.134 501 F HA -0.177 4.352 4.527 0.004 0.000 0.299 501 F C 2.146 177.818 175.800 -0.214 0.000 1.097 501 F CA 1.902 59.678 58.000 -0.374 0.000 1.264 501 F CB -0.543 38.309 39.000 -0.247 0.000 1.001 501 F HN 0.008 nan 8.300 nan 0.000 0.479 502 T N 0.144 114.591 114.554 -0.178 0.000 2.665 502 T HA -0.263 4.090 4.350 0.004 0.000 0.268 502 T C 1.753 176.368 174.700 -0.143 0.000 1.035 502 T CA 1.979 63.965 62.100 -0.190 0.000 1.151 502 T CB -0.425 68.342 68.868 -0.169 0.000 0.862 502 T HN 0.392 nan 8.240 nan 0.000 0.438 503 E N 0.271 120.392 120.200 -0.131 0.000 2.085 503 E HA -0.098 4.254 4.350 0.004 0.000 0.194 503 E C 2.158 178.669 176.600 -0.149 0.000 0.994 503 E CA 0.994 57.336 56.400 -0.096 0.000 0.801 503 E CB -0.282 29.365 29.700 -0.088 0.000 0.743 503 E HN 0.502 nan 8.360 nan 0.000 0.453 504 I N 0.399 120.808 120.570 -0.268 0.000 2.179 504 I HA -0.328 3.845 4.170 0.004 0.000 0.242 504 I C 2.440 178.407 176.117 -0.251 0.000 1.088 504 I CA 0.623 61.774 61.300 -0.248 0.000 1.357 504 I CB -0.287 37.550 38.000 -0.273 0.000 1.051 504 I HN 0.273 nan 8.210 nan 0.000 0.409 505 C N 0.905 119.961 119.300 -0.406 0.000 2.393 505 C HA -0.196 4.267 4.460 0.004 0.000 0.276 505 C C 2.737 177.734 174.990 0.010 0.000 1.215 505 C CA 0.793 59.638 59.018 -0.289 0.000 1.743 505 C CB -0.920 26.543 27.740 -0.462 0.000 2.044 505 C HN 0.432 nan 8.230 nan 0.000 0.464 506 I N 0.272 120.900 120.570 0.097 0.000 2.163 506 I HA -0.303 3.870 4.170 0.004 0.000 0.243 506 I C 2.812 178.934 176.117 0.008 0.000 1.085 506 I CA 1.810 63.178 61.300 0.113 0.000 1.347 506 I CB -0.689 37.370 38.000 0.097 0.000 1.044 506 I HN 0.491 nan 8.210 nan 0.000 0.408 507 Q N 0.484 120.258 119.800 -0.043 0.000 2.124 507 Q HA -0.240 4.102 4.340 0.004 0.000 0.202 507 Q C 1.895 177.842 176.000 -0.089 0.000 0.977 507 Q CA 1.239 56.996 55.803 -0.078 0.000 0.850 507 Q CB 0.088 28.762 28.738 -0.107 0.000 0.901 507 Q HN 0.466 nan 8.270 nan 0.000 0.429 508 Q N -1.077 118.671 119.800 -0.087 0.000 2.515 508 Q HA 0.022 4.365 4.340 0.004 0.000 0.212 508 Q C 0.977 176.939 176.000 -0.063 0.000 0.970 508 Q CA 1.004 56.753 55.803 -0.091 0.000 0.941 508 Q CB 0.593 29.260 28.738 -0.118 0.000 0.998 508 Q HN 0.630 nan 8.270 nan 0.000 0.518 509 G N -0.201 108.582 108.800 -0.028 0.000 2.179 509 G HA2 -0.225 3.738 3.960 0.004 0.000 0.220 509 G HA3 -0.225 3.738 3.960 0.004 0.000 0.220 509 G C -0.426 174.501 174.900 0.045 0.000 0.990 509 G CA -0.173 44.917 45.100 -0.017 0.000 0.646 509 G HN 0.335 nan 8.290 nan 0.000 0.517 510 W N 3.586 124.816 121.300 -0.116 0.000 2.264 510 W HA 0.571 5.233 4.660 0.004 0.000 0.331 510 W C 0.173 176.660 176.519 -0.054 0.000 1.364 510 W CA -0.595 56.695 57.345 -0.091 0.000 1.253 510 W CB 0.658 30.060 29.460 -0.097 0.000 1.215 510 W HN -0.048 nan 8.180 nan 0.000 0.561 511 K N 6.677 126.780 120.400 -0.495 0.000 2.250 511 K HA 0.407 4.730 4.320 0.004 0.000 0.280 511 K C -0.098 175.880 176.600 -1.037 0.000 1.098 511 K CA -0.271 55.680 56.287 -0.560 0.000 0.916 511 K CB 0.345 32.658 32.500 -0.312 0.000 1.209 511 K HN 0.487 nan 8.250 nan 0.000 0.461 512 A N 4.765 127.004 122.820 -0.970 0.000 2.409 512 A HA 0.339 4.661 4.320 0.004 0.000 0.267 512 A C -1.348 175.901 177.584 -0.557 0.000 1.127 512 A CA -1.047 50.337 52.037 -1.088 0.000 0.795 512 A CB 0.240 18.947 19.000 -0.488 0.000 1.061 512 A HN 0.359 nan 8.150 nan 0.000 0.502 513 P HA -0.043 nan 4.420 nan 0.000 0.226 513 P C -0.091 177.077 177.300 -0.220 0.000 1.153 513 P CA 0.219 63.204 63.100 -0.191 0.000 0.777 513 P CB 0.046 31.729 31.700 -0.029 0.000 0.794 514 R N -1.234 119.049 120.500 -0.363 0.000 3.267 514 R HA -0.101 4.242 4.340 0.004 0.000 0.254 514 R C 0.629 176.745 176.300 -0.306 0.000 0.993 514 R CA 0.324 55.968 56.100 -0.759 0.000 0.670 514 R CB -2.495 27.384 30.300 -0.701 0.000 1.125 514 R HN 0.352 nan 8.270 nan 0.000 0.434 515 G N -0.581 108.214 108.800 -0.009 0.000 2.820 515 G HA2 0.429 4.392 3.960 0.004 0.000 0.291 515 G HA3 0.429 4.392 3.960 0.004 0.000 0.291 515 G C 0.236 175.215 174.900 0.133 0.000 1.323 515 G CA -0.634 44.505 45.100 0.065 0.000 1.055 515 G HN 0.213 nan 8.290 nan 0.000 0.520 516 R N -1.588 118.920 120.500 0.014 0.000 2.240 516 R HA 0.201 4.543 4.340 0.004 0.000 0.203 516 R C -0.163 175.775 176.300 -0.603 0.000 1.011 516 R CA 0.680 56.643 56.100 -0.228 0.000 1.007 516 R CB -0.078 30.030 30.300 -0.320 0.000 0.911 516 R HN 0.339 nan 8.270 nan 0.000 0.468 517 F N 0.877 120.848 119.950 0.035 0.000 2.593 517 F HA 0.286 4.816 4.527 0.004 0.000 0.336 517 F C -1.113 174.744 175.800 0.094 0.000 1.491 517 F CA -1.188 56.630 58.000 -0.304 0.000 1.114 517 F CB 0.903 39.464 39.000 -0.733 0.000 1.468 517 F HN -0.215 nan 8.300 nan 0.000 0.579 518 D N 1.683 122.349 120.400 0.443 0.000 2.280 518 D HA 0.222 4.864 4.640 0.004 0.000 0.243 518 D C 0.167 176.799 176.300 0.554 0.000 1.129 518 D CA -0.046 54.255 54.000 0.502 0.000 0.848 518 D CB 2.420 43.564 40.800 0.574 0.000 1.107 518 D HN -0.021 nan 8.370 nan 0.000 0.471 519 V N 3.590 123.771 119.914 0.446 0.000 2.529 519 V HA -0.004 4.119 4.120 0.004 0.000 0.292 519 V C 0.991 177.135 176.094 0.084 0.000 1.028 519 V CA -0.243 62.178 62.300 0.202 0.000 1.074 519 V CB 0.270 32.160 31.823 0.112 0.000 0.958 519 V HN 0.354 nan 8.190 nan 0.000 0.481 520 L N 8.261 129.433 121.223 -0.086 0.000 2.452 520 L HA 0.312 4.654 4.340 0.004 0.000 0.267 520 L C -1.687 174.982 176.870 -0.335 0.000 1.188 520 L CA -1.367 53.275 54.840 -0.330 0.000 0.821 520 L CB 0.730 42.703 42.059 -0.144 0.000 1.102 520 L HN 0.491 nan 8.230 nan 0.000 0.470 521 P HA 0.163 nan 4.420 nan 0.000 0.276 521 P C -0.896 176.328 177.300 -0.126 0.000 1.252 521 P CA -0.459 62.426 63.100 -0.358 0.000 0.802 521 P CB 0.768 32.111 31.700 -0.596 0.000 1.035 522 L N 1.013 122.249 121.223 0.021 0.000 2.371 522 L HA 0.302 4.644 4.340 0.004 0.000 0.272 522 L C 0.378 177.327 176.870 0.132 0.000 1.124 522 L CA -0.660 54.257 54.840 0.128 0.000 0.816 522 L CB 0.413 42.601 42.059 0.215 0.000 1.129 522 L HN 0.248 nan 8.230 nan 0.000 0.448 523 L N 5.128 126.458 121.223 0.178 0.000 2.372 523 L HA 0.549 4.892 4.340 0.004 0.000 0.273 523 L C -1.062 175.822 176.870 0.023 0.000 0.989 523 L CA -0.003 54.870 54.840 0.054 0.000 0.841 523 L CB 1.173 43.272 42.059 0.067 0.000 1.225 523 L HN 0.363 nan 8.230 nan 0.000 0.414 524 L N 4.537 125.740 121.223 -0.034 0.000 2.385 524 L HA 0.605 4.947 4.340 0.004 0.000 0.273 524 L C -0.607 176.174 176.870 -0.147 0.000 0.990 524 L CA -0.583 54.244 54.840 -0.021 0.000 0.821 524 L CB 2.055 44.137 42.059 0.039 0.000 1.279 524 L HN 0.603 nan 8.230 nan 0.000 0.412 525 Q N 2.806 122.524 119.800 -0.137 0.000 2.333 525 Q HA 0.760 5.102 4.340 0.004 0.000 0.268 525 Q C -1.497 174.323 176.000 -0.299 0.000 1.007 525 Q CA -0.582 55.099 55.803 -0.203 0.000 0.810 525 Q CB 2.199 30.905 28.738 -0.052 0.000 1.264 525 Q HN 0.777 nan 8.270 nan 0.000 0.452 526 A N 4.139 126.696 122.820 -0.439 0.000 2.330 526 A HA 0.396 4.719 4.320 0.004 0.000 0.327 526 A C 0.153 177.177 177.584 -0.934 0.000 1.155 526 A CA -0.389 51.052 52.037 -0.994 0.000 0.803 526 A CB 0.776 19.444 19.000 -0.554 0.000 1.208 526 A HN 1.116 nan 8.150 nan 0.000 0.477 527 N N 0.896 118.723 118.700 -1.456 0.000 2.735 527 N HA -0.245 4.497 4.740 0.004 0.000 0.248 527 N C 0.997 176.388 175.510 -0.199 0.000 1.083 527 N CA 1.369 54.159 53.050 -0.434 0.000 0.703 527 N CB -0.689 37.716 38.487 -0.137 0.000 1.005 527 N HN 2.232 nan 8.380 nan 0.000 0.550 528 G N -1.056 107.613 108.800 -0.219 0.000 2.175 528 G HA2 -0.338 3.624 3.960 0.004 0.000 0.265 528 G HA3 -0.338 3.624 3.960 0.004 0.000 0.265 528 G C 0.200 175.059 174.900 -0.069 0.000 0.979 528 G CA 0.628 45.650 45.100 -0.129 0.000 0.663 528 G HN 0.606 nan 8.290 nan 0.000 0.533 529 N N 1.159 119.781 118.700 -0.131 0.000 2.399 529 N HA 0.280 5.023 4.740 0.004 0.000 0.250 529 N C 0.035 175.461 175.510 -0.139 0.000 1.272 529 N CA -0.274 52.724 53.050 -0.087 0.000 0.928 529 N CB 0.326 38.755 38.487 -0.097 0.000 1.158 529 N HN 0.167 nan 8.380 nan 0.000 0.463 530 D N 1.349 121.689 120.400 -0.100 0.000 2.472 530 D HA 0.080 4.722 4.640 0.004 0.000 0.237 530 D C -1.819 174.244 176.300 -0.395 0.000 1.141 530 D CA -0.359 53.475 54.000 -0.277 0.000 0.875 530 D CB 0.120 40.927 40.800 0.012 0.000 1.192 530 D HN 0.289 nan 8.370 nan 0.000 0.450 531 P HA 0.174 nan 4.420 nan 0.000 0.274 531 P C -0.672 176.387 177.300 -0.402 0.000 1.237 531 P CA -0.289 62.416 63.100 -0.657 0.000 0.793 531 P CB 1.181 32.068 31.700 -1.354 0.000 0.977 532 E N 0.411 120.430 120.200 -0.302 0.000 2.288 532 E HA 0.470 4.822 4.350 0.004 0.000 0.268 532 E C -0.640 175.664 176.600 -0.493 0.000 0.885 532 E CA -0.968 55.212 56.400 -0.368 0.000 0.767 532 E CB 1.743 31.224 29.700 -0.366 0.000 1.220 532 E HN 0.345 nan 8.360 nan 0.000 0.427 533 L N 2.563 123.403 121.223 -0.639 0.000 2.350 533 L HA 0.484 4.827 4.340 0.004 0.000 0.275 533 L C -0.957 175.321 176.870 -0.987 0.000 1.099 533 L CA -0.218 54.284 54.840 -0.563 0.000 0.808 533 L CB 0.317 42.173 42.059 -0.338 0.000 1.149 533 L HN 0.445 nan 8.230 nan 0.000 0.442 534 F N 0.799 120.558 119.950 -0.319 0.000 2.581 534 F HA 0.318 4.848 4.527 0.004 0.000 0.311 534 F C -0.137 175.486 175.800 -0.295 0.000 1.113 534 F CA -0.656 57.037 58.000 -0.513 0.000 0.935 534 F CB 1.771 40.184 39.000 -0.977 0.000 1.232 534 F HN 0.344 nan 8.300 nan 0.000 0.445 535 Q N 3.631 123.404 119.800 -0.045 0.000 2.274 535 Q HA 0.508 4.850 4.340 0.004 0.000 0.256 535 Q C -0.614 175.541 176.000 0.259 0.000 0.927 535 Q CA -0.589 55.273 55.803 0.098 0.000 0.939 535 Q CB 1.057 29.871 28.738 0.127 0.000 1.201 535 Q HN 0.693 nan 8.270 nan 0.000 0.426 536 I N 6.680 127.422 120.570 0.286 0.000 2.683 536 I HA 0.034 4.206 4.170 0.004 0.000 0.286 536 I C -1.921 174.327 176.117 0.218 0.000 1.175 536 I CA -1.646 59.836 61.300 0.303 0.000 1.429 536 I CB 0.327 38.411 38.000 0.140 0.000 1.371 536 I HN 0.476 nan 8.210 nan 0.000 0.569 537 P HA -0.000 nan 4.420 nan 0.000 0.261 537 P C -2.022 175.341 177.300 0.104 0.000 1.183 537 P CA -0.737 62.450 63.100 0.146 0.000 0.761 537 P CB 0.085 31.851 31.700 0.111 0.000 0.785 538 P HA -0.190 nan 4.420 nan 0.000 0.218 538 P C 1.321 178.664 177.300 0.071 0.000 1.148 538 P CA 1.271 64.426 63.100 0.092 0.000 0.822 538 P CB -0.199 31.559 31.700 0.097 0.000 0.784 539 E N -0.372 119.865 120.200 0.062 0.000 2.401 539 E HA -0.133 4.219 4.350 0.004 0.000 0.199 539 E C 1.310 177.933 176.600 0.039 0.000 1.023 539 E CA 0.967 57.395 56.400 0.047 0.000 0.859 539 E CB -0.877 28.847 29.700 0.041 0.000 0.780 539 E HN 0.208 nan 8.360 nan 0.000 0.523 540 L N 0.967 122.215 121.223 0.042 0.000 2.509 540 L HA 0.088 4.430 4.340 0.004 0.000 0.222 540 L C 0.609 177.501 176.870 0.036 0.000 1.123 540 L CA 0.360 55.219 54.840 0.031 0.000 0.856 540 L CB 0.374 42.444 42.059 0.017 0.000 0.985 540 L HN -0.103 nan 8.230 nan 0.000 0.456 541 V N 1.599 121.540 119.914 0.045 0.000 2.304 541 V HA 0.179 4.302 4.120 0.004 0.000 0.262 541 V C 0.056 176.187 176.094 0.062 0.000 1.061 541 V CA -0.800 61.528 62.300 0.047 0.000 0.872 541 V CB 1.017 32.867 31.823 0.045 0.000 1.077 541 V HN -0.017 nan 8.190 nan 0.000 0.480 542 L N 5.791 127.054 121.223 0.066 0.000 2.360 542 L HA 0.431 4.774 4.340 0.004 0.000 0.276 542 L C 0.173 177.085 176.870 0.069 0.000 1.121 542 L CA 0.779 55.649 54.840 0.050 0.000 0.845 542 L CB 0.350 42.432 42.059 0.038 0.000 1.143 542 L HN 0.668 nan 8.230 nan 0.000 0.452 543 E N 3.168 123.388 120.200 0.034 0.000 2.312 543 E HA 0.628 4.980 4.350 0.004 0.000 0.267 543 E C -1.526 175.034 176.600 -0.067 0.000 0.894 543 E CA -0.969 55.454 56.400 0.038 0.000 0.773 543 E CB 2.537 32.295 29.700 0.096 0.000 1.241 543 E HN 0.349 nan 8.360 nan 0.000 0.432 544 V N 2.803 122.655 119.914 -0.103 0.000 2.443 544 V HA 0.312 4.434 4.120 0.004 0.000 0.293 544 V C -2.468 173.603 176.094 -0.039 0.000 1.021 544 V CA -2.056 60.133 62.300 -0.185 0.000 0.848 544 V CB 1.365 32.856 31.823 -0.554 0.000 0.998 544 V HN 0.537 nan 8.190 nan 0.000 0.424 545 P HA 0.271 nan 4.420 nan 0.000 0.271 545 P C -0.703 176.646 177.300 0.081 0.000 1.216 545 P CA -0.125 62.985 63.100 0.017 0.000 0.771 545 P CB 0.519 32.228 31.700 0.014 0.000 0.864 546 I N 4.348 125.006 120.570 0.147 0.000 2.315 546 I HA 0.358 4.530 4.170 0.004 0.000 0.291 546 I C 0.989 177.287 176.117 0.302 0.000 1.006 546 I CA -0.424 61.023 61.300 0.245 0.000 1.265 546 I CB 0.479 38.700 38.000 0.367 0.000 1.387 546 I HN 0.450 nan 8.210 nan 0.000 0.475 547 R N 5.276 125.913 120.500 0.229 0.000 2.905 547 R HA 0.543 4.885 4.340 0.004 0.000 0.260 547 R C -1.237 175.098 176.300 0.060 0.000 1.086 547 R CA -0.685 55.557 56.100 0.237 0.000 0.978 547 R CB 2.099 32.524 30.300 0.208 0.000 1.215 547 R HN 0.600 nan 8.270 nan 0.000 0.480 548 H N 1.216 120.180 119.070 -0.177 0.000 2.495 548 H HA 0.311 4.869 4.556 0.004 0.000 0.348 548 H C -1.823 173.192 175.328 -0.523 0.000 1.113 548 H CA -2.056 53.711 56.048 -0.469 0.000 1.195 548 H CB 2.639 32.015 29.762 -0.643 0.000 1.521 548 H HN 0.318 nan 8.280 nan 0.000 0.509 549 P HA -0.068 nan 4.420 nan 0.000 0.220 549 P C 0.380 177.344 177.300 -0.559 0.000 1.148 549 P CA 1.210 63.581 63.100 -1.214 0.000 0.803 549 P CB 0.725 31.526 31.700 -1.499 0.000 0.782 550 K N -2.207 117.943 120.400 -0.416 0.000 2.387 550 K HA 0.164 4.486 4.320 0.004 0.000 0.197 550 K C 0.122 176.659 176.600 -0.104 0.000 1.127 550 K CA 0.074 56.198 56.287 -0.272 0.000 0.950 550 K CB 0.304 32.559 32.500 -0.408 0.000 1.017 550 K HN -0.002 nan 8.250 nan 0.000 0.519 551 F N 2.843 122.757 119.950 -0.060 0.000 2.350 551 F HA 0.106 4.635 4.527 0.004 0.000 0.365 551 F C 1.260 176.769 175.800 -0.486 0.000 1.122 551 F CA -1.909 55.781 58.000 -0.517 0.000 1.139 551 F CB 0.602 38.890 39.000 -1.186 0.000 1.220 551 F HN 0.063 nan 8.300 nan 0.000 0.499 552 D N 3.967 124.307 120.400 -0.100 0.000 2.312 552 D HA -0.154 4.488 4.640 0.004 0.000 0.211 552 D C 1.517 177.847 176.300 0.050 0.000 0.964 552 D CA 0.737 54.737 54.000 -0.000 0.000 0.877 552 D CB 0.033 40.876 40.800 0.071 0.000 0.924 552 D HN 0.719 nan 8.370 nan 0.000 0.515 553 W N -0.467 120.935 121.300 0.171 0.000 2.937 553 W HA 0.035 4.697 4.660 0.004 0.000 0.245 553 W C 1.326 177.917 176.519 0.119 0.000 1.306 553 W CA -0.643 56.761 57.345 0.099 0.000 1.470 553 W CB -1.237 28.236 29.460 0.022 0.000 1.132 553 W HN -0.180 nan 8.180 nan 0.000 0.675 554 F N 3.859 123.676 119.950 -0.222 0.000 2.171 554 F HA -0.205 4.324 4.527 0.004 0.000 0.300 554 F C 2.690 178.540 175.800 0.083 0.000 1.090 554 F CA 2.913 60.851 58.000 -0.103 0.000 1.293 554 F CB -0.224 38.617 39.000 -0.264 0.000 1.013 554 F HN -0.139 nan 8.300 nan 0.000 0.486 555 K N -0.497 120.069 120.400 0.276 0.000 2.152 555 K HA -0.202 4.120 4.320 0.004 0.000 0.206 555 K C 1.278 177.959 176.600 0.134 0.000 1.048 555 K CA 1.987 58.395 56.287 0.202 0.000 0.933 555 K CB -0.682 31.913 32.500 0.158 0.000 0.721 555 K HN 0.235 nan 8.250 nan 0.000 0.447 556 D N 1.267 121.751 120.400 0.140 0.000 2.347 556 D HA -0.031 4.612 4.640 0.004 0.000 0.215 556 D C 1.830 178.168 176.300 0.062 0.000 0.976 556 D CA 0.616 54.680 54.000 0.107 0.000 0.884 556 D CB 0.029 40.905 40.800 0.126 0.000 0.915 556 D HN 0.287 nan 8.370 nan 0.000 0.526 557 L N 0.233 121.465 121.223 0.014 0.000 2.353 557 L HA -0.038 4.304 4.340 0.004 0.000 0.220 557 L C 1.642 178.518 176.870 0.011 0.000 1.133 557 L CA 0.761 55.569 54.840 -0.052 0.000 0.798 557 L CB -0.581 41.331 42.059 -0.245 0.000 0.922 557 L HN 0.092 nan 8.230 nan 0.000 0.445 558 G N 0.511 109.338 108.800 0.045 0.000 2.176 558 G HA2 -0.282 3.680 3.960 0.004 0.000 0.252 558 G HA3 -0.282 3.680 3.960 0.004 0.000 0.252 558 G C 0.114 175.066 174.900 0.087 0.000 1.024 558 G CA -0.103 45.050 45.100 0.088 0.000 0.755 558 G HN 0.252 nan 8.290 nan 0.000 0.507 559 L N -0.200 121.027 121.223 0.007 0.000 2.371 559 L HA 0.661 5.004 4.340 0.004 0.000 0.272 559 L C 0.768 177.522 176.870 -0.195 0.000 1.124 559 L CA -0.235 54.541 54.840 -0.107 0.000 0.816 559 L CB 1.191 43.157 42.059 -0.155 0.000 1.129 559 L HN 0.491 nan 8.230 nan 0.000 0.448 560 K N 1.530 121.609 120.400 -0.535 0.000 2.522 560 K HA 0.556 4.879 4.320 0.004 0.000 0.275 560 K C -1.785 174.824 176.600 0.014 0.000 1.006 560 K CA -1.048 55.090 56.287 -0.248 0.000 0.890 560 K CB 2.471 34.772 32.500 -0.332 0.000 1.475 560 K HN 0.539 nan 8.250 nan 0.000 0.441 561 W N 1.695 122.997 121.300 0.004 0.000 3.075 561 W HA 0.363 5.026 4.660 0.004 0.000 0.334 561 W C -1.280 175.342 176.519 0.172 0.000 1.243 561 W CA -0.858 56.562 57.345 0.124 0.000 1.170 561 W CB 1.796 31.222 29.460 -0.057 0.000 1.452 561 W HN 0.712 nan 8.180 nan 0.000 0.572 562 Y N 0.050 120.319 120.300 -0.050 0.000 2.316 562 Y HA 0.590 5.143 4.550 0.004 0.000 0.324 562 Y C 0.977 177.114 175.900 0.395 0.000 1.267 562 Y CA -0.139 57.994 58.100 0.054 0.000 1.311 562 Y CB 0.331 38.685 38.460 -0.178 0.000 1.267 562 Y HN 0.430 nan 8.280 nan 0.000 0.516 563 G N 1.001 110.059 108.800 0.430 0.000 2.603 563 G HA2 0.026 3.988 3.960 0.004 0.000 0.214 563 G HA3 0.026 3.988 3.960 0.004 0.000 0.214 563 G C -0.362 174.898 174.900 0.600 0.000 1.140 563 G CA 0.041 45.448 45.100 0.511 0.000 0.800 563 G HN 0.526 nan 8.290 nan 0.000 0.533 564 L N 2.501 124.034 121.223 0.517 0.000 2.277 564 L HA 0.492 4.835 4.340 0.004 0.000 0.284 564 L C -2.370 174.659 176.870 0.266 0.000 1.028 564 L CA -2.613 52.418 54.840 0.318 0.000 0.835 564 L CB 1.780 43.960 42.059 0.201 0.000 1.215 564 L HN -0.187 nan 8.230 nan 0.000 0.425 565 P HA 0.362 nan 4.420 nan 0.000 0.287 565 P C -1.402 175.798 177.300 -0.167 0.000 1.294 565 P CA -0.341 62.632 63.100 -0.212 0.000 0.776 565 P CB 1.481 32.671 31.700 -0.850 0.000 0.889 566 A N 4.257 126.977 122.820 -0.168 0.000 2.605 566 A HA 0.385 4.707 4.320 0.004 0.000 0.293 566 A C -0.419 176.915 177.584 -0.418 0.000 1.216 566 A CA -0.630 51.235 52.037 -0.287 0.000 0.742 566 A CB 0.700 19.557 19.000 -0.237 0.000 1.170 566 A HN 0.291 nan 8.150 nan 0.000 0.443 567 V N 2.884 122.373 119.914 -0.708 0.000 2.479 567 V HA 0.219 4.342 4.120 0.004 0.000 0.281 567 V C 1.217 176.873 176.094 -0.730 0.000 1.031 567 V CA 1.240 63.074 62.300 -0.777 0.000 1.038 567 V CB 0.983 32.133 31.823 -1.121 0.000 0.981 567 V HN 1.062 nan 8.190 nan 0.000 0.478 568 S N 1.919 117.387 115.700 -0.385 0.000 2.701 568 S HA 0.058 4.530 4.470 0.004 0.000 0.242 568 S C 0.863 175.396 174.600 -0.111 0.000 1.025 568 S CA -0.069 57.993 58.200 -0.230 0.000 1.016 568 S CB -0.110 62.992 63.200 -0.163 0.000 0.977 568 S HN 0.816 nan 8.310 nan 0.000 0.546 569 N N 1.112 119.745 118.700 -0.112 0.000 2.203 569 N HA 0.273 5.015 4.740 0.004 0.000 0.207 569 N C 0.071 175.587 175.510 0.010 0.000 1.130 569 N CA -0.261 52.761 53.050 -0.046 0.000 0.861 569 N CB -0.270 38.186 38.487 -0.052 0.000 1.005 569 N HN 0.373 nan 8.380 nan 0.000 0.507 570 M N 0.449 120.069 119.600 0.033 0.000 2.368 570 M HA 0.342 4.825 4.480 0.004 0.000 0.311 570 M C -0.424 175.975 176.300 0.165 0.000 1.168 570 M CA -0.859 54.499 55.300 0.097 0.000 1.044 570 M CB 2.003 34.672 32.600 0.115 0.000 1.506 570 M HN 0.026 nan 8.290 nan 0.000 0.475 571 L N 2.561 123.878 121.223 0.157 0.000 2.296 571 L HA 0.510 4.853 4.340 0.004 0.000 0.286 571 L C -1.390 175.597 176.870 0.194 0.000 1.023 571 L CA -0.982 53.952 54.840 0.155 0.000 0.812 571 L CB 1.249 43.352 42.059 0.073 0.000 1.223 571 L HN 0.568 nan 8.230 nan 0.000 0.421 572 L N 5.154 126.504 121.223 0.212 0.000 2.257 572 L HA 0.426 4.769 4.340 0.004 0.000 0.290 572 L C -0.380 176.518 176.870 0.047 0.000 1.044 572 L CA 0.224 55.093 54.840 0.048 0.000 0.810 572 L CB 1.236 43.340 42.059 0.073 0.000 1.193 572 L HN 0.696 nan 8.230 nan 0.000 0.425 573 E N 5.905 126.055 120.200 -0.083 0.000 2.156 573 E HA 0.484 4.837 4.350 0.004 0.000 0.279 573 E C -1.386 175.141 176.600 -0.122 0.000 0.965 573 E CA -0.481 55.880 56.400 -0.065 0.000 0.789 573 E CB 0.913 30.570 29.700 -0.072 0.000 1.098 573 E HN 0.745 nan 8.360 nan 0.000 0.397 574 I N 3.729 124.232 120.570 -0.112 0.000 2.468 574 I HA 0.289 4.462 4.170 0.004 0.000 0.285 574 I C 0.592 176.468 176.117 -0.401 0.000 1.039 574 I CA -0.647 60.457 61.300 -0.325 0.000 1.074 574 I CB 1.948 39.736 38.000 -0.354 0.000 1.228 574 I HN 0.884 nan 8.210 nan 0.000 0.436 575 G N 4.212 112.766 108.800 -0.411 0.000 2.305 575 G HA2 -0.127 3.836 3.960 0.004 0.000 0.287 575 G HA3 -0.127 3.836 3.960 0.004 0.000 0.287 575 G C 1.031 175.962 174.900 0.051 0.000 1.036 575 G CA 0.723 45.766 45.100 -0.096 0.000 0.887 575 G HN 1.534 nan 8.290 nan 0.000 0.505 576 G N -1.960 106.833 108.800 -0.013 0.000 2.234 576 G HA2 -0.256 3.706 3.960 0.004 0.000 0.260 576 G HA3 -0.256 3.706 3.960 0.004 0.000 0.260 576 G C 0.561 175.419 174.900 -0.070 0.000 0.987 576 G CA 0.589 45.689 45.100 -0.000 0.000 0.625 576 G HN 1.361 nan 8.290 nan 0.000 0.532 577 L N 0.949 122.078 121.223 -0.157 0.000 2.371 577 L HA 0.512 4.854 4.340 0.004 0.000 0.272 577 L C 0.341 177.006 176.870 -0.340 0.000 1.124 577 L CA -0.315 54.327 54.840 -0.330 0.000 0.816 577 L CB 0.873 42.627 42.059 -0.509 0.000 1.129 577 L HN 0.195 nan 8.230 nan 0.000 0.448 578 E N 3.090 123.031 120.200 -0.431 0.000 2.114 578 E HA 0.306 4.659 4.350 0.004 0.000 0.266 578 E C -1.390 174.952 176.600 -0.430 0.000 0.896 578 E CA -0.345 55.880 56.400 -0.291 0.000 0.750 578 E CB 1.216 30.824 29.700 -0.152 0.000 1.121 578 E HN 0.292 nan 8.360 nan 0.000 0.413 579 F N 2.109 122.032 119.950 -0.046 0.000 2.351 579 F HA 0.070 4.599 4.527 0.004 0.000 0.362 579 F C 1.601 177.433 175.800 0.054 0.000 1.131 579 F CA -0.429 57.566 58.000 -0.008 0.000 1.187 579 F CB 0.878 39.857 39.000 -0.034 0.000 1.434 579 F HN 0.416 nan 8.300 nan 0.000 0.553 580 S N 1.237 117.035 115.700 0.163 0.000 2.522 580 S HA 0.293 4.766 4.470 0.004 0.000 0.227 580 S C 0.738 175.453 174.600 0.193 0.000 0.986 580 S CA 0.181 58.469 58.200 0.147 0.000 0.929 580 S CB 0.062 63.320 63.200 0.097 0.000 0.769 580 S HN 0.467 nan 8.310 nan 0.000 0.529 581 A N 0.916 123.904 122.820 0.280 0.000 2.375 581 A HA 0.599 4.922 4.320 0.004 0.000 0.291 581 A C -0.122 177.700 177.584 0.397 0.000 1.160 581 A CA -0.646 51.586 52.037 0.325 0.000 0.747 581 A CB 0.369 19.581 19.000 0.354 0.000 1.170 581 A HN 1.015 nan 8.150 nan 0.000 0.458 582 C N 0.582 120.064 119.300 0.305 0.000 3.235 582 C HA 0.454 4.916 4.460 0.004 0.000 0.198 582 C C -2.856 172.274 174.990 0.234 0.000 1.527 582 C CA -1.817 57.357 59.018 0.260 0.000 1.167 582 C CB -0.439 27.483 27.740 0.305 0.000 1.938 582 C HN 0.547 nan 8.230 nan 0.000 0.593 583 P HA 0.255 nan 4.420 nan 0.000 0.262 583 P C -0.509 176.798 177.300 0.011 0.000 1.182 583 P CA 1.075 64.135 63.100 -0.065 0.000 0.761 583 P CB 0.269 31.901 31.700 -0.114 0.000 0.795 584 F N -0.152 119.713 119.950 -0.141 0.000 2.603 584 F HA 0.809 5.338 4.527 0.004 0.000 0.317 584 F C -0.496 175.209 175.800 -0.157 0.000 1.066 584 F CA -1.226 56.704 58.000 -0.116 0.000 0.941 584 F CB 1.569 40.374 39.000 -0.326 0.000 1.291 584 F HN 0.374 nan 8.300 nan 0.000 0.472 585 S N -0.141 115.628 115.700 0.115 0.000 2.556 585 S HA 0.928 5.400 4.470 0.004 0.000 0.271 585 S C -0.747 173.814 174.600 -0.063 0.000 1.135 585 S CA -0.178 58.026 58.200 0.007 0.000 0.858 585 S CB 1.454 64.743 63.200 0.147 0.000 1.114 585 S HN 1.451 nan 8.310 nan 0.000 0.468 586 G N 0.067 108.782 108.800 -0.142 0.000 3.366 586 G HA2 0.756 4.719 3.960 0.004 0.000 0.179 586 G HA3 0.756 4.719 3.960 0.004 0.000 0.179 586 G C -1.427 173.471 174.900 -0.003 0.000 1.143 586 G CA -0.312 44.638 45.100 -0.250 0.000 0.810 586 G HN 1.128 nan 8.290 nan 0.000 0.697 587 W N -1.744 119.563 121.300 0.012 0.000 3.047 587 W HA 0.802 5.464 4.660 0.004 0.000 0.341 587 W C -1.640 174.882 176.519 0.004 0.000 1.225 587 W CA -2.143 55.224 57.345 0.037 0.000 1.150 587 W CB 0.522 30.052 29.460 0.115 0.000 1.470 587 W HN 0.429 nan 8.180 nan 0.000 0.578 588 Y N 2.319 122.826 120.300 0.344 0.000 2.304 588 Y HA 0.332 4.885 4.550 0.004 0.000 0.327 588 Y C 0.901 176.872 175.900 0.119 0.000 1.209 588 Y CA -0.810 57.359 58.100 0.116 0.000 1.299 588 Y CB 1.466 39.892 38.460 -0.057 0.000 1.249 588 Y HN 0.372 nan 8.280 nan 0.000 0.519 589 M N 2.499 122.251 119.600 0.253 0.000 2.188 589 M HA 0.273 4.755 4.480 0.004 0.000 0.357 589 M C 1.167 177.475 176.300 0.015 0.000 1.204 589 M CA 0.133 55.516 55.300 0.138 0.000 1.095 589 M CB 1.097 33.757 32.600 0.100 0.000 1.604 589 M HN 0.925 nan 8.290 nan 0.000 0.464 590 G N 1.349 110.117 108.800 -0.053 0.000 2.469 590 G HA2 -0.278 3.684 3.960 0.004 0.000 0.219 590 G HA3 -0.278 3.684 3.960 0.004 0.000 0.219 590 G C 1.197 175.956 174.900 -0.235 0.000 1.150 590 G CA 1.610 46.592 45.100 -0.197 0.000 0.763 590 G HN 0.880 nan 8.290 nan 0.000 0.561 591 T N -0.728 113.729 114.554 -0.160 0.000 2.881 591 T HA -0.051 4.302 4.350 0.004 0.000 0.270 591 T C 1.932 176.489 174.700 -0.237 0.000 1.068 591 T CA 1.625 63.590 62.100 -0.224 0.000 1.131 591 T CB -0.303 68.398 68.868 -0.278 0.000 0.871 591 T HN 0.531 nan 8.240 nan 0.000 0.479 592 E N 1.026 121.112 120.200 -0.190 0.000 2.085 592 E HA -0.080 4.273 4.350 0.004 0.000 0.194 592 E C 2.093 178.449 176.600 -0.408 0.000 0.994 592 E CA 1.565 57.866 56.400 -0.166 0.000 0.801 592 E CB -0.374 29.372 29.700 0.077 0.000 0.743 592 E HN 0.607 nan 8.360 nan 0.000 0.453 593 I N 0.231 120.379 120.570 -0.703 0.000 2.296 593 I HA -0.065 4.107 4.170 0.004 0.000 0.242 593 I C 2.572 178.147 176.117 -0.903 0.000 1.087 593 I CA 1.051 61.651 61.300 -1.167 0.000 1.393 593 I CB -0.401 36.710 38.000 -1.481 0.000 1.093 593 I HN 0.102 nan 8.210 nan 0.000 0.421 594 G N 0.318 108.803 108.800 -0.525 0.000 2.421 594 G HA2 -0.072 3.891 3.960 0.004 0.000 0.217 594 G HA3 -0.072 3.891 3.960 0.004 0.000 0.217 594 G C 1.604 176.446 174.900 -0.095 0.000 1.143 594 G CA 0.677 45.657 45.100 -0.200 0.000 0.784 594 G HN 0.200 nan 8.290 nan 0.000 0.541 595 V N 0.343 120.154 119.914 -0.170 0.000 2.403 595 V HA 0.060 4.183 4.120 0.004 0.000 0.239 595 V C 2.803 178.835 176.094 -0.104 0.000 1.041 595 V CA 1.001 63.229 62.300 -0.119 0.000 1.051 595 V CB -0.263 31.463 31.823 -0.162 0.000 0.704 595 V HN 0.116 nan 8.190 nan 0.000 0.472 596 R N 0.583 120.989 120.500 -0.157 0.000 2.051 596 R HA -0.023 4.319 4.340 0.004 0.000 0.225 596 R C 1.982 178.233 176.300 -0.081 0.000 1.155 596 R CA 1.465 57.498 56.100 -0.111 0.000 0.945 596 R CB -1.156 29.075 30.300 -0.115 0.000 0.840 596 R HN 0.459 nan 8.270 nan 0.000 0.432 597 D N 0.190 120.456 120.400 -0.223 0.000 2.117 597 D HA -0.145 4.497 4.640 0.004 0.000 0.197 597 D C 2.015 178.338 176.300 0.040 0.000 0.987 597 D CA 1.306 55.178 54.000 -0.213 0.000 0.829 597 D CB -0.244 40.023 40.800 -0.888 0.000 0.961 597 D HN 0.372 nan 8.370 nan 0.000 0.460 598 Y N -0.650 119.587 120.300 -0.105 0.000 2.397 598 Y HA 0.008 4.560 4.550 0.004 0.000 0.292 598 Y C 2.205 178.163 175.900 0.098 0.000 1.115 598 Y CA 0.124 58.243 58.100 0.032 0.000 1.208 598 Y CB 0.426 38.874 38.460 -0.020 0.000 1.046 598 Y HN 0.019 nan 8.280 nan 0.000 0.552 599 C N -1.028 118.389 119.300 0.194 0.000 3.230 599 C HA 0.167 4.630 4.460 0.004 0.000 0.300 599 C C 0.171 175.208 174.990 0.079 0.000 1.292 599 C CA -0.727 58.367 59.018 0.128 0.000 1.707 599 C CB -0.585 27.205 27.740 0.083 0.000 2.181 599 C HN 0.230 nan 8.230 nan 0.000 0.655 600 D N 1.795 122.234 120.400 0.065 0.000 2.525 600 D HA -0.022 4.620 4.640 0.004 0.000 0.235 600 D C 0.832 177.172 176.300 0.067 0.000 1.137 600 D CA 0.640 54.666 54.000 0.045 0.000 0.868 600 D CB 0.330 41.154 40.800 0.040 0.000 1.180 600 D HN 0.407 nan 8.370 nan 0.000 0.465 601 N N 0.140 118.867 118.700 0.045 0.000 2.205 601 N HA -0.136 4.606 4.740 0.004 0.000 0.186 601 N C 1.021 176.561 175.510 0.049 0.000 1.015 601 N CA 0.727 53.807 53.050 0.050 0.000 0.862 601 N CB 0.116 38.625 38.487 0.036 0.000 0.986 601 N HN 0.142 nan 8.380 nan 0.000 0.429 602 S N -0.106 115.620 115.700 0.044 0.000 2.603 602 S HA 0.164 4.636 4.470 0.004 0.000 0.220 602 S C 0.829 175.457 174.600 0.046 0.000 0.967 602 S CA 0.248 58.472 58.200 0.039 0.000 0.920 602 S CB 0.202 63.423 63.200 0.036 0.000 0.773 602 S HN 0.210 nan 8.310 nan 0.000 0.529 603 R N -0.281 120.264 120.500 0.075 0.000 3.006 603 R HA 0.367 4.710 4.340 0.004 0.000 0.150 603 R C 0.838 177.192 176.300 0.090 0.000 1.285 603 R CA -0.496 55.669 56.100 0.108 0.000 0.813 603 R CB -0.956 29.466 30.300 0.203 0.000 1.582 603 R HN 0.167 nan 8.270 nan 0.000 0.441 604 Y N 1.520 121.948 120.300 0.213 0.000 2.352 604 Y HA -0.033 4.519 4.550 0.004 0.000 0.292 604 Y C 0.770 176.754 175.900 0.141 0.000 1.136 604 Y CA 1.391 59.617 58.100 0.210 0.000 1.227 604 Y CB -0.108 38.558 38.460 0.344 0.000 0.991 604 Y HN 0.557 nan 8.280 nan 0.000 0.545 605 N N 0.781 119.640 118.700 0.266 0.000 2.727 605 N HA -0.210 4.533 4.740 0.004 0.000 0.251 605 N C 0.412 176.017 175.510 0.158 0.000 1.040 605 N CA 0.384 53.535 53.050 0.169 0.000 0.712 605 N CB -1.101 37.454 38.487 0.113 0.000 0.912 605 N HN 0.609 nan 8.380 nan 0.000 0.545 606 I N -2.796 117.874 120.570 0.168 0.000 3.793 606 I HA 0.053 4.226 4.170 0.004 0.000 0.315 606 I C 1.874 178.066 176.117 0.125 0.000 1.275 606 I CA -0.307 61.060 61.300 0.112 0.000 1.214 606 I CB -0.061 37.960 38.000 0.035 0.000 1.018 606 I HN 0.181 nan 8.210 nan 0.000 0.439 607 L N 1.233 122.554 121.223 0.163 0.000 1.990 607 L HA -0.203 4.139 4.340 0.004 0.000 0.213 607 L C 2.753 179.808 176.870 0.309 0.000 1.072 607 L CA 1.862 56.834 54.840 0.219 0.000 0.755 607 L CB -0.553 41.611 42.059 0.176 0.000 0.889 607 L HN 0.357 nan 8.230 nan 0.000 0.432 608 E N -0.398 119.971 120.200 0.283 0.000 2.038 608 E HA -0.294 4.059 4.350 0.004 0.000 0.195 608 E C 2.095 178.715 176.600 0.033 0.000 1.000 608 E CA 1.416 57.924 56.400 0.180 0.000 0.803 608 E CB -0.150 29.609 29.700 0.098 0.000 0.750 608 E HN 0.462 nan 8.360 nan 0.000 0.448 609 E N 0.580 120.792 120.200 0.020 0.000 2.085 609 E HA -0.183 4.169 4.350 0.004 0.000 0.194 609 E C 2.174 178.725 176.600 -0.081 0.000 0.994 609 E CA 1.088 57.458 56.400 -0.050 0.000 0.801 609 E CB 0.184 29.860 29.700 -0.040 0.000 0.743 609 E HN 0.042 nan 8.360 nan 0.000 0.453 610 V N 0.955 120.875 119.914 0.011 0.000 2.358 610 V HA -0.234 3.888 4.120 0.004 0.000 0.246 610 V C 2.425 178.541 176.094 0.036 0.000 1.047 610 V CA 1.679 64.022 62.300 0.070 0.000 1.035 610 V CB -0.684 31.269 31.823 0.217 0.000 0.658 610 V HN 0.383 nan 8.190 nan 0.000 0.452 611 A N -0.269 122.609 122.820 0.097 0.000 1.908 611 A HA -0.244 4.079 4.320 0.004 0.000 0.218 611 A C 2.291 179.796 177.584 -0.130 0.000 1.181 611 A CA 1.941 54.024 52.037 0.076 0.000 0.627 611 A CB -0.435 18.705 19.000 0.233 0.000 0.818 611 A HN 0.526 nan 8.150 nan 0.000 0.445 612 K N -0.322 119.957 120.400 -0.201 0.000 2.009 612 K HA -0.162 4.161 4.320 0.004 0.000 0.210 612 K C 1.928 178.315 176.600 -0.356 0.000 1.049 612 K CA 1.506 57.633 56.287 -0.265 0.000 0.929 612 K CB -0.224 32.132 32.500 -0.240 0.000 0.714 612 K HN 0.236 nan 8.250 nan 0.000 0.440 613 K N 0.569 120.665 120.400 -0.507 0.000 2.209 613 K HA -0.064 4.259 4.320 0.004 0.000 0.204 613 K C 1.882 177.911 176.600 -0.952 0.000 1.048 613 K CA 1.224 56.936 56.287 -0.958 0.000 0.940 613 K CB -0.142 31.387 32.500 -1.618 0.000 0.729 613 K HN 0.271 nan 8.250 nan 0.000 0.451 614 M N 0.252 119.548 119.600 -0.505 0.000 2.618 614 M HA -0.056 4.426 4.480 0.004 0.000 0.240 614 M C -0.302 175.882 176.300 -0.194 0.000 1.123 614 M CA 0.252 55.397 55.300 -0.259 0.000 1.060 614 M CB -0.159 32.407 32.600 -0.057 0.000 1.535 614 M HN 0.026 nan 8.290 nan 0.000 0.507 615 D N 1.442 121.705 120.400 -0.229 0.000 2.708 615 D HA -0.164 4.478 4.640 0.004 0.000 0.236 615 D C -0.779 175.455 176.300 -0.110 0.000 1.146 615 D CA 0.425 54.322 54.000 -0.171 0.000 0.662 615 D CB -0.878 39.834 40.800 -0.146 0.000 1.059 615 D HN 0.302 nan 8.370 nan 0.000 0.428 616 L N 0.057 121.223 121.223 -0.095 0.000 2.436 616 L HA 0.202 4.544 4.340 0.004 0.000 0.265 616 L C 1.096 177.908 176.870 -0.095 0.000 1.168 616 L CA -0.431 54.390 54.840 -0.033 0.000 0.815 616 L CB 0.406 42.512 42.059 0.078 0.000 1.109 616 L HN 0.095 nan 8.230 nan 0.000 0.462 617 D N 2.568 122.946 120.400 -0.038 0.000 2.342 617 D HA 0.058 4.701 4.640 0.004 0.000 0.260 617 D C 0.386 176.598 176.300 -0.145 0.000 1.278 617 D CA 0.370 54.330 54.000 -0.067 0.000 0.910 617 D CB 0.825 41.626 40.800 0.001 0.000 1.079 617 D HN 0.380 nan 8.370 nan 0.000 0.496 618 M N 2.926 122.313 119.600 -0.356 0.000 2.383 618 M HA 0.145 4.627 4.480 0.004 0.000 0.247 618 M C 1.770 177.866 176.300 -0.339 0.000 1.117 618 M CA -0.208 54.646 55.300 -0.744 0.000 0.995 618 M CB 0.557 32.544 32.600 -1.022 0.000 1.480 618 M HN 0.199 nan 8.290 nan 0.000 0.485 619 R N 1.699 122.115 120.500 -0.141 0.000 2.081 619 R HA -0.052 4.290 4.340 0.004 0.000 0.235 619 R C 0.147 176.472 176.300 0.042 0.000 1.131 619 R CA 1.077 57.150 56.100 -0.046 0.000 0.960 619 R CB 0.046 30.327 30.300 -0.032 0.000 0.856 619 R HN 0.332 nan 8.270 nan 0.000 0.436 620 K N -0.400 120.062 120.400 0.103 0.000 2.324 620 K HA 0.241 4.563 4.320 0.004 0.000 0.253 620 K C 0.497 177.256 176.600 0.264 0.000 0.932 620 K CA -0.310 56.066 56.287 0.149 0.000 0.799 620 K CB 1.931 34.487 32.500 0.093 0.000 1.154 620 K HN -0.123 nan 8.250 nan 0.000 0.425 621 T N -1.619 113.069 114.554 0.224 0.000 2.778 621 T HA -0.239 4.113 4.350 0.004 0.000 0.269 621 T C 1.777 176.520 174.700 0.073 0.000 1.050 621 T CA 1.839 64.023 62.100 0.140 0.000 1.137 621 T CB -0.563 68.331 68.868 0.042 0.000 0.860 621 T HN 0.647 nan 8.240 nan 0.000 0.468 622 S N 1.918 117.668 115.700 0.084 0.000 2.547 622 S HA -0.046 4.427 4.470 0.004 0.000 0.235 622 S C 2.126 176.771 174.600 0.074 0.000 0.980 622 S CA 0.763 58.997 58.200 0.057 0.000 0.941 622 S CB -0.806 62.422 63.200 0.046 0.000 0.763 622 S HN 0.805 nan 8.310 nan 0.000 0.532 623 S N 1.973 117.751 115.700 0.130 0.000 2.515 623 S HA 0.145 4.617 4.470 0.004 0.000 0.231 623 S C 1.027 175.705 174.600 0.129 0.000 0.987 623 S CA 0.368 58.654 58.200 0.144 0.000 0.936 623 S CB -1.020 62.303 63.200 0.206 0.000 0.766 623 S HN 0.634 nan 8.310 nan 0.000 0.528 624 L N 0.545 121.809 121.223 0.068 0.000 3.843 624 L HA -0.180 4.162 4.340 0.004 0.000 0.411 624 L C 1.662 178.535 176.870 0.005 0.000 1.205 624 L CA 0.788 55.614 54.840 -0.025 0.000 0.945 624 L CB -2.653 39.405 42.059 -0.002 0.000 1.929 624 L HN 0.761 nan 8.230 nan 0.000 0.934 625 W N 0.227 121.541 121.300 0.025 0.000 2.363 625 W HA -0.166 4.496 4.660 0.004 0.000 0.296 625 W C 1.740 178.281 176.519 0.037 0.000 1.212 625 W CA 1.371 58.732 57.345 0.027 0.000 1.260 625 W CB -0.701 28.767 29.460 0.013 0.000 1.131 625 W HN 0.270 nan 8.180 nan 0.000 0.530 626 K N 1.085 121.035 120.400 -0.750 0.000 2.026 626 K HA -0.165 4.158 4.320 0.004 0.000 0.208 626 K C 1.539 178.008 176.600 -0.218 0.000 1.048 626 K CA 2.379 58.274 56.287 -0.652 0.000 0.929 626 K CB -0.414 31.537 32.500 -0.915 0.000 0.713 626 K HN 0.054 nan 8.250 nan 0.000 0.439 627 D N 0.702 120.992 120.400 -0.183 0.000 2.144 627 D HA -0.160 4.483 4.640 0.004 0.000 0.199 627 D C 2.007 178.316 176.300 0.015 0.000 0.984 627 D CA 1.092 55.050 54.000 -0.070 0.000 0.834 627 D CB 0.005 40.769 40.800 -0.060 0.000 0.955 627 D HN 0.225 nan 8.370 nan 0.000 0.465 628 Q N 0.156 119.990 119.800 0.057 0.000 2.046 628 Q HA -0.073 4.270 4.340 0.004 0.000 0.200 628 Q C 2.358 178.460 176.000 0.170 0.000 0.975 628 Q CA 1.323 57.201 55.803 0.125 0.000 0.836 628 Q CB -0.194 28.640 28.738 0.160 0.000 0.896 628 Q HN 0.321 nan 8.270 nan 0.000 0.428 629 A N 0.983 123.919 122.820 0.193 0.000 1.898 629 A HA -0.173 4.149 4.320 0.004 0.000 0.216 629 A C 2.074 179.782 177.584 0.206 0.000 1.181 629 A CA 1.042 53.224 52.037 0.241 0.000 0.620 629 A CB -0.665 18.501 19.000 0.276 0.000 0.819 629 A HN 0.332 nan 8.150 nan 0.000 0.442 630 L N 0.171 121.468 121.223 0.125 0.000 1.990 630 L HA -0.184 4.159 4.340 0.004 0.000 0.213 630 L C 2.417 179.350 176.870 0.105 0.000 1.072 630 L CA 2.286 57.180 54.840 0.091 0.000 0.755 630 L CB -0.665 41.403 42.059 0.015 0.000 0.889 630 L HN 0.175 nan 8.230 nan 0.000 0.432 631 V N -0.248 119.728 119.914 0.102 0.000 2.332 631 V HA -0.256 3.866 4.120 0.004 0.000 0.248 631 V C 2.662 178.841 176.094 0.142 0.000 1.055 631 V CA 1.852 64.216 62.300 0.107 0.000 1.038 631 V CB -0.773 31.114 31.823 0.106 0.000 0.651 631 V HN 0.469 nan 8.190 nan 0.000 0.450 632 E N -0.045 120.280 120.200 0.208 0.000 2.077 632 E HA -0.173 4.180 4.350 0.004 0.000 0.193 632 E C 2.109 178.845 176.600 0.226 0.000 0.989 632 E CA 1.339 57.906 56.400 0.278 0.000 0.800 632 E CB -0.370 29.558 29.700 0.379 0.000 0.746 632 E HN 0.595 nan 8.360 nan 0.000 0.452 633 I N 1.554 122.279 120.570 0.259 0.000 2.226 633 I HA -0.252 3.920 4.170 0.004 0.000 0.245 633 I C 2.096 178.292 176.117 0.133 0.000 1.100 633 I CA 0.884 62.355 61.300 0.284 0.000 1.374 633 I CB -0.228 37.993 38.000 0.369 0.000 1.057 633 I HN 0.067 nan 8.210 nan 0.000 0.413 634 N N 0.673 119.428 118.700 0.092 0.000 2.270 634 N HA -0.073 4.669 4.740 0.004 0.000 0.181 634 N C 2.012 177.522 175.510 0.001 0.000 1.016 634 N CA 1.206 54.272 53.050 0.027 0.000 0.870 634 N CB 0.000 38.496 38.487 0.015 0.000 0.979 634 N HN 0.336 nan 8.380 nan 0.000 0.431 635 I N 1.588 122.154 120.570 -0.008 0.000 2.163 635 I HA -0.280 3.893 4.170 0.004 0.000 0.243 635 I C 2.500 178.514 176.117 -0.172 0.000 1.085 635 I CA 1.090 62.329 61.300 -0.102 0.000 1.347 635 I CB -0.314 37.581 38.000 -0.175 0.000 1.044 635 I HN 0.061 nan 8.210 nan 0.000 0.408 636 A N 0.257 122.941 122.820 -0.227 0.000 1.908 636 A HA -0.182 4.140 4.320 0.004 0.000 0.218 636 A C 2.430 179.988 177.584 -0.043 0.000 1.181 636 A CA 2.020 53.885 52.037 -0.287 0.000 0.627 636 A CB -1.046 17.495 19.000 -0.765 0.000 0.818 636 A HN 0.261 nan 8.150 nan 0.000 0.445 637 V N -0.102 119.811 119.914 -0.001 0.000 2.295 637 V HA -0.259 3.863 4.120 0.004 0.000 0.246 637 V C 2.584 178.695 176.094 0.028 0.000 1.049 637 V CA 2.028 64.350 62.300 0.037 0.000 1.024 637 V CB -0.740 31.022 31.823 -0.101 0.000 0.648 637 V HN 0.567 nan 8.190 nan 0.000 0.447 638 L N -1.350 119.863 121.223 -0.016 0.000 2.027 638 L HA -0.203 4.140 4.340 0.004 0.000 0.206 638 L C 2.506 179.423 176.870 0.077 0.000 1.074 638 L CA 2.031 56.874 54.840 0.005 0.000 0.745 638 L CB -0.724 41.334 42.059 -0.001 0.000 0.898 638 L HN 0.414 nan 8.230 nan 0.000 0.433 639 Y N 0.376 120.635 120.300 -0.069 0.000 2.207 639 Y HA -0.274 4.278 4.550 0.004 0.000 0.287 639 Y C 2.658 178.546 175.900 -0.019 0.000 1.156 639 Y CA 1.749 59.798 58.100 -0.086 0.000 1.182 639 Y CB -0.171 38.169 38.460 -0.201 0.000 0.979 639 Y HN 0.082 nan 8.280 nan 0.000 0.521 640 S N -0.138 115.553 115.700 -0.015 0.000 2.371 640 S HA -0.104 4.369 4.470 0.004 0.000 0.224 640 S C 1.709 176.297 174.600 -0.021 0.000 1.029 640 S CA 1.145 59.308 58.200 -0.060 0.000 0.978 640 S CB -0.629 62.638 63.200 0.111 0.000 0.833 640 S HN 0.417 nan 8.310 nan 0.000 0.466 641 F N 2.202 122.096 119.950 -0.094 0.000 2.102 641 F HA -0.117 4.413 4.527 0.004 0.000 0.298 641 F C 2.658 178.399 175.800 -0.098 0.000 1.105 641 F CA 1.162 59.126 58.000 -0.061 0.000 1.239 641 F CB -0.782 38.210 39.000 -0.013 0.000 0.991 641 F HN 0.207 nan 8.300 nan 0.000 0.474 642 Q N -0.453 119.379 119.800 0.053 0.000 2.050 642 Q HA -0.174 4.168 4.340 0.004 0.000 0.202 642 Q C 2.345 178.268 176.000 -0.129 0.000 0.980 642 Q CA 2.035 57.814 55.803 -0.040 0.000 0.840 642 Q CB -0.425 28.289 28.738 -0.040 0.000 0.898 642 Q HN 0.274 nan 8.270 nan 0.000 0.424 643 S N 1.080 116.624 115.700 -0.260 0.000 2.400 643 S HA -0.130 4.342 4.470 0.004 0.000 0.232 643 S C 0.902 175.387 174.600 -0.191 0.000 1.025 643 S CA 1.317 59.339 58.200 -0.296 0.000 0.993 643 S CB -0.104 62.781 63.200 -0.525 0.000 0.808 643 S HN 0.321 nan 8.310 nan 0.000 0.478 644 D N 0.486 120.782 120.400 -0.174 0.000 2.339 644 D HA 0.171 4.813 4.640 0.004 0.000 0.217 644 D C 0.018 176.248 176.300 -0.116 0.000 1.050 644 D CA 0.096 54.009 54.000 -0.144 0.000 0.856 644 D CB -0.008 40.686 40.800 -0.177 0.000 0.922 644 D HN 0.288 nan 8.370 nan 0.000 0.518 645 K N -0.464 119.879 120.400 -0.096 0.000 3.125 645 K HA -0.128 4.195 4.320 0.004 0.000 0.268 645 K C -0.812 175.752 176.600 -0.060 0.000 1.078 645 K CA 0.100 56.344 56.287 -0.071 0.000 0.775 645 K CB -1.737 30.722 32.500 -0.068 0.000 1.253 645 K HN 0.024 nan 8.250 nan 0.000 0.486 646 V N 1.319 121.205 119.914 -0.047 0.000 2.398 646 V HA 0.141 4.263 4.120 0.004 0.000 0.286 646 V C 0.822 176.990 176.094 0.124 0.000 1.026 646 V CA -0.662 61.638 62.300 -0.001 0.000 0.868 646 V CB 1.823 33.557 31.823 -0.148 0.000 0.982 646 V HN 0.225 nan 8.190 nan 0.000 0.443 647 T N 6.675 121.267 114.554 0.063 0.000 2.866 647 T HA 0.358 4.710 4.350 0.004 0.000 0.293 647 T C -0.236 174.555 174.700 0.151 0.000 1.005 647 T CA 0.917 62.990 62.100 -0.045 0.000 1.162 647 T CB -0.011 68.685 68.868 -0.286 0.000 0.968 647 T HN 0.567 nan 8.240 nan 0.000 0.530 648 I N 2.587 123.196 120.570 0.065 0.000 3.004 648 I HA 0.672 4.844 4.170 0.004 0.000 0.305 648 I C -1.494 174.669 176.117 0.078 0.000 1.312 648 I CA -1.043 60.334 61.300 0.128 0.000 0.992 648 I CB 2.068 40.078 38.000 0.018 0.000 1.282 648 I HN 0.428 nan 8.210 nan 0.000 0.449 649 V N 4.689 124.703 119.914 0.168 0.000 2.656 649 V HA 0.479 4.601 4.120 0.004 0.000 0.307 649 V C -1.119 175.036 176.094 0.101 0.000 1.051 649 V CA -0.297 62.095 62.300 0.153 0.000 0.893 649 V CB 2.160 34.157 31.823 0.290 0.000 0.999 649 V HN 0.889 nan 8.190 nan 0.000 0.426 650 D N 3.867 124.302 120.400 0.059 0.000 2.383 650 D HA 0.195 4.838 4.640 0.004 0.000 0.248 650 D C 1.192 177.498 176.300 0.009 0.000 1.170 650 D CA 0.186 54.203 54.000 0.028 0.000 0.977 650 D CB 0.451 41.235 40.800 -0.027 0.000 1.120 650 D HN 0.723 nan 8.370 nan 0.000 0.481 651 H N -0.742 118.268 119.070 -0.101 0.000 2.470 651 H HA -0.074 4.484 4.556 0.004 0.000 0.289 651 H C 1.065 176.290 175.328 -0.172 0.000 1.033 651 H CA 1.020 56.972 56.048 -0.159 0.000 1.331 651 H CB -0.531 29.085 29.762 -0.242 0.000 1.414 651 H HN 0.494 nan 8.280 nan 0.000 0.545 652 H N 0.972 119.839 119.070 -0.338 0.000 2.326 652 H HA -0.091 4.467 4.556 0.004 0.000 0.301 652 H C 2.463 177.771 175.328 -0.034 0.000 1.081 652 H CA 1.585 57.535 56.048 -0.163 0.000 1.334 652 H CB -0.161 29.473 29.762 -0.213 0.000 1.385 652 H HN 0.415 nan 8.280 nan 0.000 0.504 653 S N 0.569 116.319 115.700 0.083 0.000 2.368 653 S HA -0.082 4.390 4.470 0.004 0.000 0.224 653 S C 2.440 177.110 174.600 0.116 0.000 1.029 653 S CA 1.107 59.361 58.200 0.090 0.000 0.988 653 S CB -0.295 62.949 63.200 0.073 0.000 0.838 653 S HN 0.445 nan 8.310 nan 0.000 0.462 654 A N 0.985 123.876 122.820 0.118 0.000 1.902 654 A HA -0.075 4.247 4.320 0.004 0.000 0.217 654 A C 2.494 180.181 177.584 0.173 0.000 1.181 654 A CA 2.419 54.548 52.037 0.153 0.000 0.623 654 A CB -1.627 17.457 19.000 0.140 0.000 0.818 654 A HN 0.808 nan 8.150 nan 0.000 0.443 655 T N -2.239 112.400 114.554 0.142 0.000 2.857 655 T HA -0.104 4.249 4.350 0.004 0.000 0.266 655 T C 1.755 176.587 174.700 0.221 0.000 1.048 655 T CA 1.351 63.557 62.100 0.176 0.000 1.139 655 T CB -0.316 68.620 68.868 0.114 0.000 0.874 655 T HN 0.618 nan 8.240 nan 0.000 0.455 656 E N 1.236 121.538 120.200 0.169 0.000 2.058 656 E HA -0.151 4.202 4.350 0.004 0.000 0.194 656 E C 2.319 179.007 176.600 0.148 0.000 0.997 656 E CA 1.387 57.875 56.400 0.147 0.000 0.801 656 E CB -0.275 29.492 29.700 0.112 0.000 0.746 656 E HN 0.522 nan 8.360 nan 0.000 0.450 657 S N 0.108 115.904 115.700 0.159 0.000 2.368 657 S HA -0.156 4.316 4.470 0.004 0.000 0.225 657 S C 1.502 176.216 174.600 0.191 0.000 1.030 657 S CA 1.133 59.426 58.200 0.155 0.000 0.999 657 S CB -0.465 62.828 63.200 0.156 0.000 0.844 657 S HN 0.400 nan 8.310 nan 0.000 0.459 658 F N 2.374 122.395 119.950 0.118 0.000 2.161 658 F HA -0.121 4.408 4.527 0.004 0.000 0.300 658 F C 1.840 177.740 175.800 0.167 0.000 1.089 658 F CA 1.076 59.168 58.000 0.152 0.000 1.282 658 F CB -0.233 38.839 39.000 0.120 0.000 1.010 658 F HN 0.099 nan 8.300 nan 0.000 0.485 659 I N 0.585 121.229 120.570 0.123 0.000 2.179 659 I HA -0.282 3.890 4.170 0.004 0.000 0.242 659 I C 2.240 178.324 176.117 -0.056 0.000 1.088 659 I CA 1.491 62.802 61.300 0.019 0.000 1.357 659 I CB -1.287 36.780 38.000 0.113 0.000 1.051 659 I HN 0.198 nan 8.210 nan 0.000 0.409 660 K N -0.304 120.100 120.400 0.006 0.000 2.032 660 K HA -0.269 4.054 4.320 0.004 0.000 0.209 660 K C 2.196 178.788 176.600 -0.013 0.000 1.048 660 K CA 1.774 58.064 56.287 0.006 0.000 0.927 660 K CB -0.475 32.050 32.500 0.041 0.000 0.712 660 K HN 0.310 nan 8.250 nan 0.000 0.441 661 H N 0.900 119.896 119.070 -0.122 0.000 2.319 661 H HA -0.116 4.442 4.556 0.004 0.000 0.297 661 H C 2.028 177.231 175.328 -0.207 0.000 1.097 661 H CA 2.191 58.148 56.048 -0.151 0.000 1.285 661 H CB -0.091 29.564 29.762 -0.179 0.000 1.368 661 H HN 0.106 nan 8.280 nan 0.000 0.495 662 M N -0.010 119.289 119.600 -0.501 0.000 2.117 662 M HA -0.153 4.330 4.480 0.004 0.000 0.262 662 M C 1.919 178.147 176.300 -0.120 0.000 1.065 662 M CA 2.023 57.061 55.300 -0.436 0.000 1.114 662 M CB -0.011 32.322 32.600 -0.446 0.000 1.361 662 M HN 0.442 nan 8.290 nan 0.000 0.408 663 E N -0.010 120.118 120.200 -0.119 0.000 2.077 663 E HA -0.233 4.119 4.350 0.004 0.000 0.193 663 E C 1.670 178.262 176.600 -0.013 0.000 0.989 663 E CA 1.473 57.840 56.400 -0.056 0.000 0.800 663 E CB -0.312 29.349 29.700 -0.066 0.000 0.746 663 E HN 0.556 nan 8.360 nan 0.000 0.452 664 N N 0.920 119.584 118.700 -0.059 0.000 2.120 664 N HA -0.185 4.557 4.740 0.004 0.000 0.188 664 N C 1.680 177.159 175.510 -0.052 0.000 1.024 664 N CA 1.192 54.218 53.050 -0.039 0.000 0.852 664 N CB 0.104 38.577 38.487 -0.023 0.000 1.003 664 N HN 0.074 nan 8.380 nan 0.000 0.424 665 E N -0.465 119.642 120.200 -0.156 0.000 2.051 665 E HA -0.195 4.157 4.350 0.004 0.000 0.192 665 E C 1.858 178.396 176.600 -0.104 0.000 0.991 665 E CA 0.996 57.284 56.400 -0.188 0.000 0.799 665 E CB -0.511 28.954 29.700 -0.392 0.000 0.748 665 E HN 0.554 nan 8.360 nan 0.000 0.449 666 Y N 1.070 121.302 120.300 -0.113 0.000 2.128 666 Y HA -0.208 4.344 4.550 0.004 0.000 0.284 666 Y C 2.694 178.573 175.900 -0.035 0.000 1.154 666 Y CA 1.680 59.752 58.100 -0.048 0.000 1.149 666 Y CB -0.262 38.177 38.460 -0.035 0.000 0.976 666 Y HN -0.023 nan 8.280 nan 0.000 0.505 667 R N -0.997 119.564 120.500 0.102 0.000 2.075 667 R HA -0.144 4.199 4.340 0.004 0.000 0.232 667 R C 2.440 178.751 176.300 0.020 0.000 1.126 667 R CA 1.700 57.829 56.100 0.050 0.000 0.963 667 R CB -0.678 29.639 30.300 0.029 0.000 0.858 667 R HN 0.580 nan 8.270 nan 0.000 0.435 668 C N -1.648 117.656 119.300 0.006 0.000 2.551 668 C HA 0.301 4.763 4.460 0.004 0.000 0.277 668 C C 2.174 177.156 174.990 -0.014 0.000 1.349 668 C CA -0.182 58.837 59.018 0.002 0.000 1.750 668 C CB -0.112 27.639 27.740 0.018 0.000 2.058 668 C HN 0.318 nan 8.230 nan 0.000 0.518 669 R N 0.245 120.718 120.500 -0.044 0.000 2.373 669 R HA 0.310 4.653 4.340 0.004 0.000 0.221 669 R C 1.668 177.914 176.300 -0.089 0.000 0.893 669 R CA 0.914 56.972 56.100 -0.069 0.000 1.049 669 R CB 0.288 30.523 30.300 -0.108 0.000 1.119 669 R HN 0.710 nan 8.270 nan 0.000 0.535 670 G N -0.345 108.401 108.800 -0.090 0.000 2.175 670 G HA2 -0.184 3.779 3.960 0.004 0.000 0.244 670 G HA3 -0.184 3.779 3.960 0.004 0.000 0.244 670 G C 0.162 174.920 174.900 -0.237 0.000 0.982 670 G CA -0.005 45.041 45.100 -0.089 0.000 0.641 670 G HN 0.790 nan 8.290 nan 0.000 0.527 671 G N -2.330 106.201 108.800 -0.449 0.000 2.320 671 G HA2 0.534 4.496 3.960 0.004 0.000 0.297 671 G HA3 0.534 4.496 3.960 0.004 0.000 0.297 671 G C -0.997 173.533 174.900 -0.617 0.000 1.344 671 G CA 0.376 44.930 45.100 -0.911 0.000 0.851 671 G HN 1.790 nan 8.290 nan 0.000 0.567 672 C N 2.298 121.268 119.300 -0.550 0.000 2.892 672 C HA 0.679 5.142 4.460 0.004 0.000 0.360 672 C C -2.527 172.379 174.990 -0.140 0.000 1.054 672 C CA -1.251 57.631 59.018 -0.226 0.000 1.326 672 C CB 0.821 28.473 27.740 -0.147 0.000 1.806 672 C HN 0.662 nan 8.230 nan 0.000 0.490 673 P HA 0.428 nan 4.420 nan 0.000 0.271 673 P C -0.646 176.557 177.300 -0.160 0.000 1.220 673 P CA 0.556 63.289 63.100 -0.612 0.000 0.768 673 P CB 1.170 32.289 31.700 -0.969 0.000 0.848 674 A N 2.348 125.144 122.820 -0.041 0.000 2.517 674 A HA 0.414 4.736 4.320 0.004 0.000 0.297 674 A C -1.223 176.431 177.584 0.117 0.000 1.050 674 A CA -0.534 51.578 52.037 0.124 0.000 0.694 674 A CB 1.301 20.511 19.000 0.351 0.000 1.277 674 A HN 0.444 nan 8.150 nan 0.000 0.400 675 D N 1.982 122.444 120.400 0.103 0.000 2.473 675 D HA 0.142 4.784 4.640 0.004 0.000 0.226 675 D C 0.806 177.263 176.300 0.261 0.000 1.089 675 D CA -0.527 53.569 54.000 0.160 0.000 0.883 675 D CB 0.279 41.125 40.800 0.076 0.000 1.029 675 D HN 0.608 nan 8.370 nan 0.000 0.517 676 W N 3.815 125.165 121.300 0.083 0.000 2.305 676 W HA -0.282 4.380 4.660 0.004 0.000 0.308 676 W C 1.636 178.198 176.519 0.071 0.000 1.226 676 W CA 1.201 58.580 57.345 0.057 0.000 1.253 676 W CB 0.082 29.554 29.460 0.020 0.000 1.146 676 W HN 0.287 nan 8.180 nan 0.000 0.507 677 V N -0.407 119.842 119.914 0.557 0.000 2.469 677 V HA -0.319 3.803 4.120 0.004 0.000 0.251 677 V C 1.501 177.703 176.094 0.179 0.000 1.064 677 V CA 2.144 64.699 62.300 0.425 0.000 1.066 677 V CB -0.856 31.207 31.823 0.400 0.000 0.667 677 V HN 0.336 nan 8.190 nan 0.000 0.461 678 W N -1.645 119.667 121.300 0.020 0.000 2.683 678 W HA 0.235 4.897 4.660 0.004 0.000 0.267 678 W C 2.171 178.608 176.519 -0.137 0.000 1.243 678 W CA -0.063 57.260 57.345 -0.037 0.000 1.380 678 W CB -0.130 29.329 29.460 -0.002 0.000 1.063 678 W HN 0.057 nan 8.180 nan 0.000 0.599 679 I N 0.045 120.611 120.570 -0.007 0.000 2.286 679 I HA -0.093 4.079 4.170 0.004 0.000 0.245 679 I C 0.697 176.630 176.117 -0.306 0.000 1.104 679 I CA 0.831 61.991 61.300 -0.233 0.000 1.397 679 I CB -1.538 36.233 38.000 -0.382 0.000 1.072 679 I HN -0.411 nan 8.210 nan 0.000 0.417 680 V N 3.981 123.621 119.914 -0.456 0.000 2.540 680 V HA 0.026 4.148 4.120 0.004 0.000 0.297 680 V C -1.854 174.070 176.094 -0.282 0.000 1.024 680 V CA -0.851 61.156 62.300 -0.488 0.000 1.105 680 V CB -0.112 31.141 31.823 -0.950 0.000 0.938 680 V HN 0.135 nan 8.190 nan 0.000 0.482 681 P HA 0.141 nan 4.420 nan 0.000 0.270 681 P C -1.899 175.282 177.300 -0.198 0.000 1.223 681 P CA -1.073 61.913 63.100 -0.190 0.000 0.785 681 P CB 0.096 31.687 31.700 -0.183 0.000 0.923 682 P HA 0.051 nan 4.420 nan 0.000 0.249 682 P C -0.057 177.138 177.300 -0.175 0.000 1.229 682 P CA 0.958 63.950 63.100 -0.180 0.000 0.788 682 P CB 0.086 31.677 31.700 -0.183 0.000 1.072 683 M N -4.326 115.132 119.600 -0.236 0.000 2.572 683 M HA 0.568 5.050 4.480 0.004 0.000 0.299 683 M C -0.206 175.985 176.300 -0.181 0.000 1.205 683 M CA -0.646 54.530 55.300 -0.205 0.000 0.876 683 M CB 2.067 34.526 32.600 -0.235 0.000 1.728 683 M HN -0.366 nan 8.290 nan 0.000 0.458 684 S N 0.636 116.281 115.700 -0.091 0.000 3.587 684 S HA -0.177 4.295 4.470 0.004 0.000 0.337 684 S C 1.146 175.717 174.600 -0.048 0.000 1.119 684 S CA 0.812 58.995 58.200 -0.028 0.000 0.976 684 S CB -2.003 61.249 63.200 0.087 0.000 0.922 684 S HN 1.239 nan 8.310 nan 0.000 0.503 685 G N 2.251 110.997 108.800 -0.090 0.000 2.732 685 G HA2 -0.380 3.582 3.960 0.004 0.000 0.222 685 G HA3 -0.380 3.582 3.960 0.004 0.000 0.222 685 G C 1.437 176.218 174.900 -0.200 0.000 1.203 685 G CA 1.770 46.825 45.100 -0.074 0.000 0.780 685 G HN 1.368 nan 8.290 nan 0.000 0.621 686 S N 0.622 115.966 115.700 -0.593 0.000 2.561 686 S HA 0.094 4.566 4.470 0.004 0.000 0.225 686 S C 2.092 176.667 174.600 -0.043 0.000 0.977 686 S CA 0.817 58.533 58.200 -0.806 0.000 0.926 686 S CB -0.332 62.079 63.200 -1.315 0.000 0.769 686 S HN 0.780 nan 8.310 nan 0.000 0.533 687 I N 0.802 121.384 120.570 0.020 0.000 3.735 687 I HA 0.222 4.394 4.170 0.004 0.000 0.310 687 I C 0.442 176.696 176.117 0.229 0.000 1.270 687 I CA -0.202 61.184 61.300 0.144 0.000 1.207 687 I CB -0.687 37.394 38.000 0.134 0.000 1.013 687 I HN 0.221 nan 8.210 nan 0.000 0.452 688 T N -1.630 113.051 114.554 0.210 0.000 2.895 688 T HA 0.465 4.817 4.350 0.004 0.000 0.283 688 T C -1.641 173.236 174.700 0.295 0.000 1.014 688 T CA -1.935 60.300 62.100 0.223 0.000 1.037 688 T CB 1.805 70.750 68.868 0.129 0.000 1.006 688 T HN -0.096 nan 8.240 nan 0.000 0.468 689 P HA -0.051 nan 4.420 nan 0.000 0.223 689 P C 1.810 179.306 177.300 0.327 0.000 1.151 689 P CA 0.766 64.052 63.100 0.310 0.000 0.787 689 P CB -0.331 31.494 31.700 0.209 0.000 0.788 690 V N -3.562 116.492 119.914 0.234 0.000 2.515 690 V HA -0.204 3.918 4.120 0.004 0.000 0.250 690 V C 2.348 178.493 176.094 0.084 0.000 1.058 690 V CA 1.220 63.611 62.300 0.151 0.000 1.064 690 V CB -2.266 29.566 31.823 0.015 0.000 0.675 690 V HN -0.114 nan 8.190 nan 0.000 0.461 691 F N 1.859 121.763 119.950 -0.077 0.000 2.154 691 F HA -0.204 4.325 4.527 0.003 0.000 0.301 691 F C 2.462 178.369 175.800 0.179 0.000 1.087 691 F CA 2.384 60.340 58.000 -0.073 0.000 1.274 691 F CB -0.273 38.589 39.000 -0.231 0.000 1.009 691 F HN 0.295 nan 8.300 nan 0.000 0.485 692 H N -1.349 118.033 119.070 0.520 0.000 2.539 692 H HA 0.108 4.667 4.556 0.004 0.000 0.269 692 H C 0.334 175.906 175.328 0.406 0.000 0.980 692 H CA 0.149 56.473 56.048 0.460 0.000 1.152 692 H CB -0.079 29.931 29.762 0.415 0.000 1.407 692 H HN 0.224 nan 8.280 nan 0.000 0.564 693 Q N 2.151 122.222 119.800 0.451 0.000 2.331 693 Q HA 0.133 4.475 4.340 0.004 0.000 0.257 693 Q C -0.528 175.713 176.000 0.401 0.000 0.957 693 Q CA -0.305 55.712 55.803 0.356 0.000 0.923 693 Q CB 0.634 29.550 28.738 0.297 0.000 1.212 693 Q HN 0.255 nan 8.270 nan 0.000 0.443 694 E N 3.495 123.882 120.200 0.312 0.000 2.392 694 E HA 0.243 4.596 4.350 0.004 0.000 0.264 694 E C -0.434 176.311 176.600 0.242 0.000 1.024 694 E CA 0.354 56.905 56.400 0.251 0.000 0.903 694 E CB 0.773 30.599 29.700 0.210 0.000 0.963 694 E HN 0.595 nan 8.360 nan 0.000 0.432 695 M N 2.134 121.885 119.600 0.252 0.000 2.593 695 M HA 0.448 4.930 4.480 0.004 0.000 0.290 695 M C -1.167 175.265 176.300 0.220 0.000 1.244 695 M CA -0.710 54.755 55.300 0.275 0.000 0.857 695 M CB 1.806 34.611 32.600 0.342 0.000 1.738 695 M HN 0.244 nan 8.290 nan 0.000 0.461 696 L N 1.327 122.691 121.223 0.235 0.000 2.362 696 L HA 0.530 4.872 4.340 0.004 0.000 0.275 696 L C -0.833 176.115 176.870 0.129 0.000 0.998 696 L CA -0.455 54.519 54.840 0.223 0.000 0.820 696 L CB 1.997 44.259 42.059 0.340 0.000 1.270 696 L HN 0.712 nan 8.230 nan 0.000 0.415 697 N N 2.612 121.383 118.700 0.118 0.000 2.400 697 N HA 0.616 5.359 4.740 0.004 0.000 0.288 697 N C -1.762 173.814 175.510 0.110 0.000 1.024 697 N CA -0.397 52.656 53.050 0.005 0.000 0.894 697 N CB 1.448 39.964 38.487 0.048 0.000 1.173 697 N HN 0.489 nan 8.380 nan 0.000 0.487 698 Y N -0.281 120.045 120.300 0.042 0.000 2.677 698 Y HA 0.448 5.000 4.550 0.004 0.000 0.334 698 Y C -1.448 174.462 175.900 0.017 0.000 1.196 698 Y CA -1.337 56.783 58.100 0.032 0.000 1.059 698 Y CB 0.796 39.285 38.460 0.049 0.000 1.315 698 Y HN 0.228 nan 8.280 nan 0.000 0.455 699 R N 2.200 122.822 120.500 0.203 0.000 2.265 699 R HA 0.676 5.019 4.340 0.004 0.000 0.328 699 R C -1.326 175.044 176.300 0.117 0.000 0.969 699 R CA -0.593 55.561 56.100 0.089 0.000 0.832 699 R CB 1.250 31.581 30.300 0.053 0.000 1.139 699 R HN 0.644 nan 8.270 nan 0.000 0.457 700 L N 1.843 123.109 121.223 0.071 0.000 2.330 700 L HA 0.568 4.911 4.340 0.004 0.000 0.271 700 L C 0.490 177.368 176.870 0.013 0.000 1.013 700 L CA -0.873 54.005 54.840 0.064 0.000 0.816 700 L CB 2.143 44.242 42.059 0.068 0.000 1.287 700 L HN 0.643 nan 8.230 nan 0.000 0.435 701 T N -1.154 113.415 114.554 0.024 0.000 2.918 701 T HA 0.590 4.942 4.350 0.004 0.000 0.286 701 T C -2.652 172.083 174.700 0.058 0.000 1.026 701 T CA -2.265 59.841 62.100 0.009 0.000 1.031 701 T CB 1.613 70.490 68.868 0.016 0.000 1.046 701 T HN 0.200 nan 8.240 nan 0.000 0.479 702 P HA 0.269 nan 4.420 nan 0.000 0.267 702 P C -0.564 176.637 177.300 -0.165 0.000 1.201 702 P CA -0.124 62.931 63.100 -0.076 0.000 0.775 702 P CB 0.385 32.031 31.700 -0.090 0.000 0.854 703 S N 0.369 115.917 115.700 -0.254 0.000 2.556 703 S HA 0.639 5.111 4.470 0.004 0.000 0.271 703 S C -1.178 173.172 174.600 -0.416 0.000 1.135 703 S CA -0.860 57.177 58.200 -0.271 0.000 0.858 703 S CB 0.682 63.805 63.200 -0.129 0.000 1.114 703 S HN 0.120 nan 8.310 nan 0.000 0.468 704 F N 1.543 121.410 119.950 -0.139 0.000 2.404 704 F HA 0.581 5.111 4.527 0.004 0.000 0.345 704 F C 0.977 176.648 175.800 -0.215 0.000 1.110 704 F CA -0.208 57.693 58.000 -0.164 0.000 1.130 704 F CB 1.087 39.956 39.000 -0.218 0.000 1.129 704 F HN 0.490 nan 8.300 nan 0.000 0.500 705 E N 2.177 122.372 120.200 -0.008 0.000 2.312 705 E HA 0.273 4.626 4.350 0.004 0.000 0.267 705 E C -1.219 175.276 176.600 -0.176 0.000 0.894 705 E CA -0.936 55.390 56.400 -0.123 0.000 0.773 705 E CB 1.933 31.613 29.700 -0.033 0.000 1.241 705 E HN 0.461 nan 8.360 nan 0.000 0.432 706 Y N 1.004 121.317 120.300 0.022 0.000 2.314 706 Y HA 0.114 4.666 4.550 0.004 0.000 0.334 706 Y C 1.152 177.043 175.900 -0.015 0.000 1.266 706 Y CA 0.097 58.197 58.100 0.001 0.000 1.391 706 Y CB 0.837 39.288 38.460 -0.016 0.000 1.306 706 Y HN 0.291 nan 8.280 nan 0.000 0.558 707 Q N 1.579 121.467 119.800 0.147 0.000 2.456 707 Q HA 0.590 4.932 4.340 0.004 0.000 0.284 707 Q C -3.053 172.914 176.000 -0.055 0.000 1.061 707 Q CA -2.407 53.411 55.803 0.026 0.000 0.799 707 Q CB 1.927 30.660 28.738 -0.008 0.000 1.445 707 Q HN 0.297 nan 8.270 nan 0.000 0.411 708 P HA 0.134 nan 4.420 nan 0.000 0.272 708 P C -0.792 176.285 177.300 -0.371 0.000 1.223 708 P CA -0.150 62.828 63.100 -0.204 0.000 0.784 708 P CB 0.413 32.006 31.700 -0.178 0.000 0.923 709 D N 3.058 123.124 120.400 -0.556 0.000 2.488 709 D HA -0.017 4.626 4.640 0.004 0.000 0.238 709 D C -1.162 174.459 176.300 -1.132 0.000 1.138 709 D CA -0.749 52.610 54.000 -1.068 0.000 0.873 709 D CB 0.408 40.186 40.800 -1.703 0.000 1.183 709 D HN 0.276 nan 8.370 nan 0.000 0.458 710 P HA -0.105 nan 4.420 nan 0.000 0.221 710 P C 1.414 178.126 177.300 -0.980 0.000 1.150 710 P CA 0.890 63.353 63.100 -1.062 0.000 0.800 710 P CB -0.115 30.694 31.700 -1.484 0.000 0.787 711 W N 0.504 121.343 121.300 -0.769 0.000 2.421 711 W HA 0.018 4.681 4.660 0.004 0.000 0.270 711 W C 1.414 177.949 176.519 0.026 0.000 1.233 711 W CA 0.456 57.687 57.345 -0.191 0.000 1.226 711 W CB -2.205 27.347 29.460 0.152 0.000 1.121 711 W HN -0.168 nan 8.180 nan 0.000 0.579 712 N N 0.473 118.993 118.700 -0.301 0.000 2.331 712 N HA -0.092 4.651 4.740 0.004 0.000 0.180 712 N C 1.626 177.099 175.510 -0.062 0.000 1.019 712 N CA 2.385 55.363 53.050 -0.120 0.000 0.881 712 N CB -0.460 37.883 38.487 -0.240 0.000 0.972 712 N HN 0.529 nan 8.380 nan 0.000 0.435 713 T N -3.823 110.659 114.554 -0.120 0.000 2.955 713 T HA 0.052 4.405 4.350 0.004 0.000 0.251 713 T C 0.652 175.339 174.700 -0.022 0.000 1.002 713 T CA -0.258 61.800 62.100 -0.071 0.000 0.970 713 T CB -0.195 68.603 68.868 -0.116 0.000 1.091 713 T HN 0.089 nan 8.240 nan 0.000 0.495 714 H N 1.752 120.751 119.070 -0.119 0.000 2.928 714 H HA 0.403 4.961 4.556 0.004 0.000 0.338 714 H C -0.536 174.735 175.328 -0.096 0.000 1.047 714 H CA -0.122 55.843 56.048 -0.138 0.000 1.435 714 H CB 0.474 30.135 29.762 -0.169 0.000 1.428 714 H HN 0.051 nan 8.280 nan 0.000 0.590 715 V N 7.256 126.706 119.914 -0.773 0.000 2.353 715 V HA 0.012 4.134 4.120 0.004 0.000 0.264 715 V C -0.274 175.353 176.094 -0.779 0.000 1.049 715 V CA -0.472 61.517 62.300 -0.517 0.000 0.896 715 V CB -0.530 31.128 31.823 -0.275 0.000 1.025 715 V HN 0.735 nan 8.190 nan 0.000 0.475 716 W N 5.117 126.242 121.300 -0.291 0.000 2.251 716 W HA 0.242 4.904 4.660 0.004 0.000 0.327 716 W C 1.322 177.809 176.519 -0.052 0.000 1.361 716 W CA -0.203 57.104 57.345 -0.064 0.000 1.234 716 W CB 0.585 30.090 29.460 0.076 0.000 1.212 716 W HN 0.519 nan 8.180 nan 0.000 0.557 717 K N 2.589 123.106 120.400 0.195 0.000 2.214 717 K HA 0.334 4.656 4.320 0.004 0.000 0.201 717 K C 1.028 177.712 176.600 0.141 0.000 1.049 717 K CA 0.628 56.982 56.287 0.113 0.000 0.978 717 K CB 0.064 32.596 32.500 0.053 0.000 0.842 717 K HN 0.711 nan 8.250 nan 0.000 0.474 718 G N 0.000 108.922 108.800 0.203 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.188 45.100 0.146 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925