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 1k2u_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.034 176.300 -0.443 0.000 0.893 299 R CA 0.000 56.033 56.100 -0.112 0.000 0.921 299 R CB 0.000 30.282 30.300 -0.029 0.000 0.687 300 F N 1.983 121.995 119.950 0.104 0.000 2.604 300 F HA 0.518 5.047 4.527 0.004 0.000 0.316 300 F C -1.120 174.717 175.800 0.061 0.000 1.136 300 F CA -0.521 57.544 58.000 0.108 0.000 0.989 300 F CB 2.115 41.148 39.000 0.055 0.000 1.258 300 F HN 0.165 nan 8.300 nan 0.000 0.451 301 L N 4.314 125.639 121.223 0.171 0.000 2.356 301 L HA 0.529 4.872 4.340 0.004 0.000 0.277 301 L C -0.583 176.339 176.870 0.087 0.000 0.996 301 L CA -0.966 53.892 54.840 0.029 0.000 0.822 301 L CB 1.726 43.652 42.059 -0.222 0.000 1.256 301 L HN 0.431 nan 8.230 nan 0.000 0.413 302 K N 2.651 123.087 120.400 0.060 0.000 2.143 302 K HA 0.576 4.898 4.320 0.004 0.000 0.272 302 K C -0.873 175.735 176.600 0.013 0.000 1.001 302 K CA -0.521 55.787 56.287 0.034 0.000 0.915 302 K CB 2.619 35.121 32.500 0.002 0.000 1.047 302 K HN 0.228 nan 8.250 nan 0.000 0.458 303 V N 2.584 122.481 119.914 -0.029 0.000 2.638 303 V HA 0.335 4.457 4.120 0.004 0.000 0.306 303 V C -0.794 175.230 176.094 -0.116 0.000 1.052 303 V CA -0.818 61.459 62.300 -0.040 0.000 0.885 303 V CB 2.072 33.878 31.823 -0.029 0.000 0.999 303 V HN 0.724 nan 8.190 nan 0.000 0.424 304 K N 4.832 125.162 120.400 -0.116 0.000 2.316 304 K HA 0.481 4.803 4.320 0.004 0.000 0.251 304 K C -0.893 175.590 176.600 -0.195 0.000 0.934 304 K CA -0.727 55.405 56.287 -0.260 0.000 0.802 304 K CB 1.672 33.858 32.500 -0.523 0.000 1.171 304 K HN 0.668 nan 8.250 nan 0.000 0.426 305 N N 4.069 122.667 118.700 -0.170 0.000 2.437 305 N HA 0.117 4.859 4.740 0.004 0.000 0.259 305 N C -0.525 174.974 175.510 -0.020 0.000 0.983 305 N CA -0.400 52.666 53.050 0.027 0.000 0.937 305 N CB 0.490 39.006 38.487 0.048 0.000 1.122 305 N HN 0.657 nan 8.380 nan 0.000 0.499 306 W N 2.072 123.447 121.300 0.124 0.000 3.204 306 W HA 0.172 4.834 4.660 0.003 0.000 0.249 306 W C 1.722 178.288 176.519 0.078 0.000 1.322 306 W CA -0.257 57.152 57.345 0.107 0.000 1.593 306 W CB 0.239 29.783 29.460 0.140 0.000 1.122 306 W HN 0.651 nan 8.180 nan 0.000 0.710 307 E N -0.395 119.929 120.200 0.206 0.000 2.465 307 E HA -0.042 4.310 4.350 0.004 0.000 0.209 307 E C 1.575 178.191 176.600 0.027 0.000 0.951 307 E CA 1.324 57.756 56.400 0.053 0.000 0.997 307 E CB 0.412 30.068 29.700 -0.073 0.000 1.025 307 E HN 0.186 nan 8.360 nan 0.000 0.500 308 T N -3.306 111.263 114.554 0.026 0.000 3.016 308 T HA 0.143 4.495 4.350 0.004 0.000 0.271 308 T C 0.409 175.087 174.700 -0.036 0.000 0.968 308 T CA 0.208 62.305 62.100 -0.005 0.000 0.891 308 T CB 0.381 69.247 68.868 -0.003 0.000 1.149 308 T HN 0.014 nan 8.240 nan 0.000 0.524 309 D N 0.538 120.898 120.400 -0.065 0.000 3.046 309 D HA -0.126 4.517 4.640 0.004 0.000 0.210 309 D C -0.081 176.130 176.300 -0.148 0.000 1.124 309 D CA 0.512 54.431 54.000 -0.135 0.000 0.986 309 D CB -1.686 39.058 40.800 -0.094 0.000 1.118 309 D HN 0.430 nan 8.370 nan 0.000 0.416 310 V N 1.327 121.172 119.914 -0.115 0.000 2.585 310 V HA 0.150 4.273 4.120 0.004 0.000 0.296 310 V C 0.899 176.900 176.094 -0.156 0.000 1.035 310 V CA 0.058 62.290 62.300 -0.114 0.000 1.084 310 V CB 1.648 33.420 31.823 -0.085 0.000 0.953 310 V HN -0.066 nan 8.190 nan 0.000 0.483 311 V N 6.762 126.586 119.914 -0.150 0.000 2.555 311 V HA 0.562 4.685 4.120 0.004 0.000 0.302 311 V C -0.154 175.845 176.094 -0.159 0.000 1.038 311 V CA -0.566 61.636 62.300 -0.163 0.000 0.887 311 V CB 1.830 33.566 31.823 -0.144 0.000 0.991 311 V HN 0.641 nan 8.190 nan 0.000 0.434 312 L N 2.850 123.949 121.223 -0.207 0.000 2.354 312 L HA 0.678 5.020 4.340 0.004 0.000 0.269 312 L C -0.222 176.614 176.870 -0.057 0.000 1.005 312 L CA -0.498 54.195 54.840 -0.246 0.000 0.819 312 L CB 2.582 44.193 42.059 -0.746 0.000 1.311 312 L HN 0.538 nan 8.230 nan 0.000 0.423 313 T N 0.065 114.695 114.554 0.127 0.000 2.758 313 T HA 0.213 4.565 4.350 0.004 0.000 0.285 313 T C -0.766 174.181 174.700 0.410 0.000 0.981 313 T CA -0.448 61.805 62.100 0.254 0.000 0.965 313 T CB 1.286 70.303 68.868 0.249 0.000 0.927 313 T HN 0.443 nan 8.240 nan 0.000 0.448 314 D N 2.306 122.935 120.400 0.381 0.000 2.233 314 D HA 0.256 4.899 4.640 0.004 0.000 0.240 314 D C 0.692 177.144 176.300 0.252 0.000 1.074 314 D CA -0.348 53.838 54.000 0.310 0.000 0.838 314 D CB 1.609 42.594 40.800 0.309 0.000 1.124 314 D HN 0.634 nan 8.370 nan 0.000 0.475 315 T N 0.871 115.478 114.554 0.088 0.000 2.954 315 T HA 0.042 4.394 4.350 0.004 0.000 0.252 315 T C 2.017 176.544 174.700 -0.289 0.000 0.983 315 T CA -0.301 61.709 62.100 -0.150 0.000 0.941 315 T CB 0.001 68.736 68.868 -0.223 0.000 1.141 315 T HN 0.348 nan 8.240 nan 0.000 0.500 316 L N 2.459 123.587 121.223 -0.158 0.000 2.127 316 L HA -0.154 4.189 4.340 0.004 0.000 0.211 316 L C 2.949 179.597 176.870 -0.370 0.000 1.089 316 L CA 2.014 56.744 54.840 -0.183 0.000 0.757 316 L CB -0.490 41.537 42.059 -0.053 0.000 0.899 316 L HN 0.576 nan 8.230 nan 0.000 0.434 317 H N -0.688 117.988 119.070 -0.656 0.000 2.518 317 H HA -0.169 4.390 4.556 0.004 0.000 0.289 317 H C 2.014 176.996 175.328 -0.577 0.000 1.051 317 H CA 0.900 56.233 56.048 -1.191 0.000 1.280 317 H CB -0.733 28.366 29.762 -1.105 0.000 1.380 317 H HN 0.408 nan 8.280 nan 0.000 0.566 318 L N 0.582 121.197 121.223 -1.014 0.000 2.131 318 L HA -0.122 4.221 4.340 0.004 0.000 0.210 318 L C 2.436 179.088 176.870 -0.363 0.000 1.092 318 L CA 1.327 55.764 54.840 -0.672 0.000 0.759 318 L CB -0.308 41.395 42.059 -0.593 0.000 0.903 318 L HN 0.181 nan 8.230 nan 0.000 0.435 319 K N 0.075 120.291 120.400 -0.307 0.000 2.459 319 K HA 0.018 4.340 4.320 0.004 0.000 0.193 319 K C 0.863 177.397 176.600 -0.109 0.000 1.030 319 K CA 0.104 56.288 56.287 -0.171 0.000 1.026 319 K CB 0.089 32.513 32.500 -0.127 0.000 0.809 319 K HN 0.308 nan 8.250 nan 0.000 0.504 320 S N 0.722 116.340 115.700 -0.136 0.000 2.510 320 S HA 0.030 4.502 4.470 0.004 0.000 0.279 320 S C 1.005 175.590 174.600 -0.025 0.000 1.284 320 S CA -0.290 57.894 58.200 -0.026 0.000 1.059 320 S CB 1.213 64.422 63.200 0.015 0.000 0.901 320 S HN 0.253 nan 8.310 nan 0.000 0.491 321 T N 1.592 116.148 114.554 0.003 0.000 3.056 321 T HA 0.268 4.621 4.350 0.004 0.000 0.243 321 T C 0.784 175.492 174.700 0.014 0.000 0.995 321 T CA -0.377 61.723 62.100 -0.001 0.000 1.091 321 T CB -0.549 68.318 68.868 -0.001 0.000 0.990 321 T HN 0.540 nan 8.240 nan 0.000 0.464 322 L N 2.028 123.266 121.223 0.025 0.000 2.482 322 L HA 0.287 4.630 4.340 0.004 0.000 0.273 322 L C 0.689 177.580 176.870 0.035 0.000 1.228 322 L CA -0.238 54.618 54.840 0.027 0.000 0.827 322 L CB 0.170 42.245 42.059 0.026 0.000 1.099 322 L HN 0.319 nan 8.230 nan 0.000 0.494 323 E N -0.158 120.060 120.200 0.030 0.000 2.369 323 E HA 0.082 4.434 4.350 0.004 0.000 0.255 323 E C 0.524 177.149 176.600 0.041 0.000 1.172 323 E CA 0.277 56.697 56.400 0.033 0.000 0.932 323 E CB 0.932 30.648 29.700 0.026 0.000 1.040 323 E HN 0.748 nan 8.360 nan 0.000 0.454 324 T N -2.637 111.942 114.554 0.043 0.000 2.971 324 T HA 0.281 4.633 4.350 0.004 0.000 0.252 324 T C 1.299 176.021 174.700 0.037 0.000 1.022 324 T CA 0.337 62.464 62.100 0.046 0.000 0.980 324 T CB 0.495 69.397 68.868 0.057 0.000 1.044 324 T HN 0.741 nan 8.240 nan 0.000 0.501 325 G N 0.549 109.369 108.800 0.033 0.000 2.194 325 G HA2 -0.218 3.745 3.960 0.004 0.000 0.236 325 G HA3 -0.218 3.745 3.960 0.004 0.000 0.236 325 G C 0.147 175.066 174.900 0.031 0.000 0.987 325 G CA -0.196 44.922 45.100 0.031 0.000 0.635 325 G HN 0.746 nan 8.290 nan 0.000 0.520 326 C N 2.069 121.387 119.300 0.030 0.000 2.341 326 C HA 0.834 5.296 4.460 0.004 0.000 0.338 326 C C 1.136 176.136 174.990 0.017 0.000 1.257 326 C CA 0.243 59.276 59.018 0.026 0.000 1.883 326 C CB 0.693 28.448 27.740 0.025 0.000 2.334 326 C HN 0.798 nan 8.230 nan 0.000 0.524 327 T N -0.474 114.089 114.554 0.015 0.000 2.893 327 T HA 0.350 4.702 4.350 0.004 0.000 0.279 327 T C 0.679 175.351 174.700 -0.045 0.000 0.991 327 T CA -0.440 61.659 62.100 -0.002 0.000 0.950 327 T CB 0.774 69.662 68.868 0.033 0.000 1.223 327 T HN 0.693 nan 8.240 nan 0.000 0.585 328 E N -0.488 119.630 120.200 -0.136 0.000 2.371 328 E HA -0.035 4.317 4.350 0.004 0.000 0.194 328 E C 1.176 177.611 176.600 -0.274 0.000 1.012 328 E CA 0.434 56.696 56.400 -0.230 0.000 0.860 328 E CB -0.032 29.465 29.700 -0.338 0.000 0.811 328 E HN 0.565 nan 8.360 nan 0.000 0.502 329 H N -0.526 118.549 119.070 0.009 0.000 2.586 329 H HA 0.372 4.930 4.556 0.004 0.000 0.273 329 H C 0.198 175.530 175.328 0.006 0.000 0.997 329 H CA 0.206 56.258 56.048 0.007 0.000 1.177 329 H CB 1.053 30.819 29.762 0.007 0.000 1.471 329 H HN 0.088 nan 8.280 nan 0.000 0.538 330 I N 0.204 120.826 120.570 0.087 0.000 2.785 330 I HA 0.169 4.342 4.170 0.004 0.000 0.293 330 I C -1.372 174.765 176.117 0.033 0.000 1.446 330 I CA -0.707 60.629 61.300 0.059 0.000 1.028 330 I CB 2.167 40.205 38.000 0.063 0.000 1.349 330 I HN -0.001 nan 8.210 nan 0.000 0.438 331 C N 7.782 127.097 119.300 0.025 0.000 2.322 331 C HA 0.598 5.061 4.460 0.004 0.000 0.324 331 C C 0.512 175.517 174.990 0.025 0.000 1.284 331 C CA -0.490 58.540 59.018 0.019 0.000 1.606 331 C CB 0.609 28.353 27.740 0.006 0.000 2.251 331 C HN 0.805 nan 8.230 nan 0.000 0.502 332 M N 5.078 124.696 119.600 0.031 0.000 2.869 332 M HA 0.221 4.703 4.480 0.004 0.000 0.338 332 M C 1.669 177.997 176.300 0.048 0.000 1.227 332 M CA -0.062 55.261 55.300 0.038 0.000 0.946 332 M CB 0.229 32.851 32.600 0.037 0.000 1.299 332 M HN 0.963 nan 8.290 nan 0.000 0.518 333 G N 1.167 109.995 108.800 0.047 0.000 2.479 333 G HA2 -0.196 3.766 3.960 0.004 0.000 0.220 333 G HA3 -0.196 3.766 3.960 0.004 0.000 0.220 333 G C 1.390 176.353 174.900 0.105 0.000 1.115 333 G CA 1.381 46.521 45.100 0.067 0.000 0.757 333 G HN 0.585 nan 8.290 nan 0.000 0.560 334 S N -0.306 115.452 115.700 0.095 0.000 2.572 334 S HA 0.384 4.856 4.470 0.004 0.000 0.228 334 S C 0.517 175.189 174.600 0.121 0.000 0.963 334 S CA -0.658 57.617 58.200 0.125 0.000 0.939 334 S CB 0.065 63.321 63.200 0.094 0.000 0.804 334 S HN 0.002 nan 8.310 nan 0.000 0.480 335 I N 2.448 123.077 120.570 0.098 0.000 2.371 335 I HA 0.268 4.441 4.170 0.004 0.000 0.290 335 I C 1.391 177.567 176.117 0.097 0.000 1.028 335 I CA -0.256 61.092 61.300 0.080 0.000 1.345 335 I CB 0.797 38.829 38.000 0.052 0.000 1.407 335 I HN 0.293 nan 8.210 nan 0.000 0.501 336 M N 7.029 126.688 119.600 0.099 0.000 2.065 336 M HA -0.063 4.420 4.480 0.004 0.000 0.259 336 M C 0.494 176.781 176.300 -0.022 0.000 1.071 336 M CA 2.199 57.562 55.300 0.105 0.000 1.109 336 M CB 0.062 32.713 32.600 0.085 0.000 1.313 336 M HN 0.481 nan 8.290 nan 0.000 0.408 337 L N 0.424 121.611 121.223 -0.060 0.000 2.556 337 L HA 0.417 4.760 4.340 0.004 0.000 0.243 337 L C -2.125 174.729 176.870 -0.027 0.000 1.331 337 L CA -1.679 53.096 54.840 -0.109 0.000 0.927 337 L CB -0.165 41.778 42.059 -0.193 0.000 1.219 337 L HN 0.145 nan 8.230 nan 0.000 0.490 349 R N 1.401 121.900 120.500 -0.002 0.000 2.459 349 R HA 0.703 5.045 4.340 0.004 0.000 0.281 349 R C 0.063 176.375 176.300 0.020 0.000 1.050 349 R CA -0.356 55.749 56.100 0.009 0.000 1.055 349 R CB 1.788 32.094 30.300 0.010 0.000 1.045 349 R HN 0.668 nan 8.270 nan 0.000 0.495 350 T N 2.122 116.692 114.554 0.027 0.000 2.922 350 T HA 0.087 4.440 4.350 0.004 0.000 0.285 350 T C 1.389 176.118 174.700 0.048 0.000 1.005 350 T CA -0.761 61.357 62.100 0.031 0.000 1.061 350 T CB 1.328 70.212 68.868 0.027 0.000 1.007 350 T HN 0.508 nan 8.240 nan 0.000 0.502 351 K N 1.818 122.247 120.400 0.049 0.000 2.074 351 K HA -0.226 4.097 4.320 0.004 0.000 0.209 351 K C 1.447 178.095 176.600 0.080 0.000 1.048 351 K CA 2.062 58.390 56.287 0.067 0.000 0.926 351 K CB -0.405 32.123 32.500 0.046 0.000 0.713 351 K HN 0.711 nan 8.250 nan 0.000 0.444 352 D N 1.437 121.873 120.400 0.059 0.000 2.117 352 D HA -0.237 4.406 4.640 0.004 0.000 0.197 352 D C 1.834 178.182 176.300 0.081 0.000 0.987 352 D CA 1.403 55.442 54.000 0.064 0.000 0.829 352 D CB -0.405 40.420 40.800 0.041 0.000 0.961 352 D HN 0.508 nan 8.370 nan 0.000 0.460 353 Q N -0.352 119.488 119.800 0.066 0.000 2.230 353 Q HA -0.017 4.325 4.340 0.004 0.000 0.202 353 Q C 2.253 178.299 176.000 0.077 0.000 0.963 353 Q CA 0.368 56.207 55.803 0.060 0.000 0.866 353 Q CB -0.023 28.740 28.738 0.042 0.000 0.931 353 Q HN 0.190 nan 8.270 nan 0.000 0.452 354 L N -0.123 121.161 121.223 0.102 0.000 2.023 354 L HA -0.097 4.245 4.340 0.004 0.000 0.205 354 L C 1.956 178.920 176.870 0.156 0.000 1.073 354 L CA 1.584 56.504 54.840 0.134 0.000 0.745 354 L CB -0.733 41.422 42.059 0.160 0.000 0.900 354 L HN 0.128 nan 8.230 nan 0.000 0.435 355 F N 2.046 122.011 119.950 0.024 0.000 2.091 355 F HA -0.128 4.402 4.527 0.004 0.000 0.299 355 F C -0.510 175.294 175.800 0.006 0.000 1.103 355 F CA 1.993 59.985 58.000 -0.014 0.000 1.228 355 F CB -1.761 37.221 39.000 -0.029 0.000 0.984 355 F HN 0.204 nan 8.300 nan 0.000 0.477 356 P HA -0.217 nan 4.420 nan 0.000 0.216 356 P C 2.131 179.357 177.300 -0.124 0.000 1.150 356 P CA 1.877 64.902 63.100 -0.126 0.000 0.843 356 P CB -0.287 31.417 31.700 0.006 0.000 0.787 357 L N -0.596 120.602 121.223 -0.043 0.000 2.046 357 L HA -0.126 4.217 4.340 0.004 0.000 0.208 357 L C 2.885 179.779 176.870 0.040 0.000 1.077 357 L CA 1.622 56.471 54.840 0.015 0.000 0.747 357 L CB -1.279 40.808 42.059 0.046 0.000 0.896 357 L HN -0.049 nan 8.230 nan 0.000 0.432 358 A N 0.176 122.979 122.820 -0.028 0.000 1.902 358 A HA -0.249 4.073 4.320 0.004 0.000 0.217 358 A C 2.403 179.936 177.584 -0.085 0.000 1.181 358 A CA 1.954 53.983 52.037 -0.014 0.000 0.623 358 A CB -0.453 18.344 19.000 -0.338 0.000 0.818 358 A HN 0.326 nan 8.150 nan 0.000 0.443 359 K N 0.370 120.535 120.400 -0.390 0.000 1.991 359 K HA -0.258 4.064 4.320 0.004 0.000 0.212 359 K C 2.079 178.645 176.600 -0.057 0.000 1.049 359 K CA 1.981 58.065 56.287 -0.338 0.000 0.932 359 K CB -0.316 31.857 32.500 -0.546 0.000 0.717 359 K HN 0.742 nan 8.250 nan 0.000 0.441 360 E N -0.134 120.055 120.200 -0.018 0.000 2.118 360 E HA -0.240 4.112 4.350 0.004 0.000 0.195 360 E C 2.048 178.714 176.600 0.111 0.000 0.992 360 E CA 1.254 57.687 56.400 0.055 0.000 0.804 360 E CB -0.654 29.073 29.700 0.045 0.000 0.741 360 E HN 0.386 nan 8.360 nan 0.000 0.458 361 F N 2.268 122.238 119.950 0.034 0.000 2.075 361 F HA -0.088 4.441 4.527 0.004 0.000 0.297 361 F C 2.002 177.877 175.800 0.125 0.000 1.113 361 F CA 1.447 59.498 58.000 0.085 0.000 1.218 361 F CB -0.342 38.716 39.000 0.097 0.000 0.984 361 F HN -0.073 nan 8.300 nan 0.000 0.472 362 L N 0.095 121.229 121.223 -0.149 0.000 2.191 362 L HA -0.209 4.133 4.340 0.004 0.000 0.212 362 L C 1.968 178.854 176.870 0.026 0.000 1.103 362 L CA 1.293 56.067 54.840 -0.111 0.000 0.769 362 L CB -0.847 41.300 42.059 0.147 0.000 0.908 362 L HN 0.133 nan 8.230 nan 0.000 0.438 363 D N -0.394 120.064 120.400 0.096 0.000 2.144 363 D HA -0.155 4.487 4.640 0.004 0.000 0.200 363 D C 2.335 178.673 176.300 0.064 0.000 0.978 363 D CA 0.961 55.112 54.000 0.252 0.000 0.833 363 D CB -0.032 40.979 40.800 0.352 0.000 0.961 363 D HN 0.382 nan 8.370 nan 0.000 0.470 364 Q N -0.635 119.120 119.800 -0.075 0.000 2.016 364 Q HA -0.181 4.161 4.340 0.004 0.000 0.200 364 Q C 2.000 177.787 176.000 -0.356 0.000 0.978 364 Q CA 1.026 56.743 55.803 -0.143 0.000 0.833 364 Q CB -0.372 28.341 28.738 -0.042 0.000 0.895 364 Q HN 0.332 nan 8.270 nan 0.000 0.427 365 Y N 0.775 120.627 120.300 -0.746 0.000 1.993 365 Y HA -0.374 4.178 4.550 0.004 0.000 0.267 365 Y C 1.994 177.396 175.900 -0.829 0.000 1.155 365 Y CA 1.884 59.257 58.100 -1.212 0.000 1.105 365 Y CB -0.902 36.836 38.460 -1.202 0.000 0.960 365 Y HN 0.102 nan 8.280 nan 0.000 0.486 366 Y N -0.539 119.323 120.300 -0.730 0.000 2.256 366 Y HA -0.263 4.290 4.550 0.004 0.000 0.288 366 Y C 3.123 178.761 175.900 -0.437 0.000 1.155 366 Y CA 1.886 59.576 58.100 -0.684 0.000 1.203 366 Y CB -0.773 37.181 38.460 -0.843 0.000 0.980 366 Y HN 0.259 nan 8.280 nan 0.000 0.530 367 S N -0.653 114.940 115.700 -0.179 0.000 2.368 367 S HA -0.199 4.274 4.470 0.004 0.000 0.224 367 S C 2.348 176.815 174.600 -0.221 0.000 1.029 367 S CA 1.401 59.518 58.200 -0.139 0.000 0.988 367 S CB -0.635 62.434 63.200 -0.218 0.000 0.838 367 S HN 0.599 nan 8.310 nan 0.000 0.462 368 S N 1.868 117.366 115.700 -0.337 0.000 2.423 368 S HA -0.042 4.431 4.470 0.004 0.000 0.231 368 S C 1.673 176.103 174.600 -0.283 0.000 1.014 368 S CA 1.053 59.098 58.200 -0.258 0.000 0.965 368 S CB -0.917 62.145 63.200 -0.231 0.000 0.785 368 S HN 0.795 nan 8.310 nan 0.000 0.495 369 I N -2.297 117.995 120.570 -0.463 0.000 3.861 369 I HA 0.403 4.576 4.170 0.004 0.000 0.329 369 I C -0.195 175.794 176.117 -0.213 0.000 1.321 369 I CA -0.595 60.480 61.300 -0.375 0.000 1.126 369 I CB -0.655 36.990 38.000 -0.593 0.000 1.018 369 I HN -0.005 nan 8.210 nan 0.000 0.407 370 K N 2.334 122.639 120.400 -0.158 0.000 3.653 370 K HA -0.134 4.188 4.320 0.004 0.000 0.275 370 K C -0.190 176.394 176.600 -0.026 0.000 0.962 370 K CA 0.249 56.496 56.287 -0.067 0.000 0.773 370 K CB -0.827 31.642 32.500 -0.052 0.000 1.463 370 K HN 0.484 nan 8.250 nan 0.000 0.450 371 R N 0.300 120.806 120.500 0.011 0.000 2.508 371 R HA 0.101 4.443 4.340 0.004 0.000 0.420 371 R C -0.449 175.927 176.300 0.127 0.000 0.866 371 R CA -0.437 55.709 56.100 0.077 0.000 1.103 371 R CB -0.054 30.319 30.300 0.121 0.000 1.657 371 R HN 0.229 nan 8.270 nan 0.000 0.562 372 F N 1.442 121.382 119.950 -0.017 0.000 2.572 372 F HA 0.292 4.822 4.527 0.004 0.000 0.370 372 F C 1.540 177.424 175.800 0.141 0.000 1.103 372 F CA 2.040 60.065 58.000 0.043 0.000 1.286 372 F CB 0.736 39.736 39.000 -0.001 0.000 1.105 372 F HN 0.534 nan 8.300 nan 0.000 0.583 373 G N 2.924 111.532 108.800 -0.321 0.000 2.245 373 G HA2 -0.333 3.630 3.960 0.004 0.000 0.264 373 G HA3 -0.333 3.630 3.960 0.004 0.000 0.264 373 G C 0.530 175.312 174.900 -0.197 0.000 0.985 373 G CA 0.510 45.388 45.100 -0.370 0.000 0.625 373 G HN 1.206 nan 8.290 nan 0.000 0.536 374 S N -0.284 115.361 115.700 -0.092 0.000 2.658 374 S HA 0.338 4.810 4.470 0.004 0.000 0.249 374 S C 1.435 175.960 174.600 -0.125 0.000 1.363 374 S CA 0.884 59.041 58.200 -0.072 0.000 0.964 374 S CB 1.022 64.214 63.200 -0.013 0.000 0.973 374 S HN 0.393 nan 8.310 nan 0.000 0.588 375 K N 0.140 120.488 120.400 -0.087 0.000 2.076 375 K HA 0.001 4.324 4.320 0.004 0.000 0.204 375 K C 2.391 178.926 176.600 -0.109 0.000 1.051 375 K CA 1.028 57.258 56.287 -0.096 0.000 0.949 375 K CB -0.882 31.584 32.500 -0.056 0.000 0.726 375 K HN 0.739 nan 8.250 nan 0.000 0.443 376 A N 0.951 123.729 122.820 -0.070 0.000 1.940 376 A HA -0.225 4.097 4.320 0.004 0.000 0.219 376 A C 1.985 179.410 177.584 -0.266 0.000 1.176 376 A CA 1.837 53.849 52.037 -0.041 0.000 0.631 376 A CB -0.815 18.256 19.000 0.117 0.000 0.814 376 A HN 0.459 nan 8.150 nan 0.000 0.446 377 H N -0.928 117.726 119.070 -0.693 0.000 2.299 377 H HA -0.038 4.521 4.556 0.004 0.000 0.302 377 H C 1.856 176.812 175.328 -0.621 0.000 1.078 377 H CA 2.232 57.547 56.048 -1.222 0.000 1.323 377 H CB -0.374 28.798 29.762 -0.984 0.000 1.381 377 H HN 0.315 nan 8.280 nan 0.000 0.498 378 M N 0.657 119.983 119.600 -0.456 0.000 2.086 378 M HA -0.130 4.353 4.480 0.004 0.000 0.261 378 M C 1.761 177.934 176.300 -0.213 0.000 1.067 378 M CA 1.627 56.696 55.300 -0.385 0.000 1.116 378 M CB -0.452 31.971 32.600 -0.295 0.000 1.348 378 M HN 0.262 nan 8.290 nan 0.000 0.407 379 D N -1.043 119.265 120.400 -0.154 0.000 2.144 379 D HA -0.171 4.471 4.640 0.004 0.000 0.199 379 D C 2.107 178.383 176.300 -0.040 0.000 0.984 379 D CA 0.987 54.940 54.000 -0.079 0.000 0.834 379 D CB -0.328 40.443 40.800 -0.050 0.000 0.955 379 D HN 0.150 nan 8.370 nan 0.000 0.465 380 R N 0.892 121.369 120.500 -0.039 0.000 2.096 380 R HA -0.001 4.341 4.340 0.004 0.000 0.235 380 R C 2.302 178.632 176.300 0.049 0.000 1.127 380 R CA 0.802 56.932 56.100 0.050 0.000 0.968 380 R CB -0.831 29.561 30.300 0.152 0.000 0.861 380 R HN 0.198 nan 8.270 nan 0.000 0.440 381 L N 0.062 121.284 121.223 -0.000 0.000 2.056 381 L HA -0.107 4.235 4.340 0.004 0.000 0.207 381 L C 2.530 179.463 176.870 0.104 0.000 1.078 381 L CA 1.879 56.755 54.840 0.060 0.000 0.749 381 L CB -0.499 41.541 42.059 -0.032 0.000 0.901 381 L HN 0.395 nan 8.230 nan 0.000 0.433 382 E N 0.262 120.466 120.200 0.006 0.000 2.051 382 E HA -0.288 4.065 4.350 0.004 0.000 0.192 382 E C 2.061 178.650 176.600 -0.017 0.000 0.991 382 E CA 1.359 57.743 56.400 -0.027 0.000 0.799 382 E CB 0.039 29.708 29.700 -0.052 0.000 0.748 382 E HN 0.414 nan 8.360 nan 0.000 0.449 383 E N -0.113 120.091 120.200 0.006 0.000 2.058 383 E HA -0.192 4.160 4.350 0.004 0.000 0.194 383 E C 2.132 178.751 176.600 0.032 0.000 0.997 383 E CA 1.601 58.013 56.400 0.020 0.000 0.801 383 E CB 0.119 29.843 29.700 0.041 0.000 0.746 383 E HN 0.178 nan 8.360 nan 0.000 0.450 384 V N 1.449 121.392 119.914 0.047 0.000 2.307 384 V HA -0.269 3.854 4.120 0.004 0.000 0.245 384 V C 2.304 178.420 176.094 0.036 0.000 1.045 384 V CA 2.044 64.351 62.300 0.011 0.000 1.024 384 V CB -0.897 30.864 31.823 -0.104 0.000 0.651 384 V HN 0.377 nan 8.190 nan 0.000 0.449 385 N N 0.526 119.262 118.700 0.060 0.000 2.061 385 N HA -0.232 4.511 4.740 0.004 0.000 0.193 385 N C 1.762 177.143 175.510 -0.216 0.000 1.030 385 N CA 1.931 54.782 53.050 -0.331 0.000 0.856 385 N CB -0.208 37.850 38.487 -0.716 0.000 1.023 385 N HN 0.469 nan 8.380 nan 0.000 0.424 386 K N 0.161 120.485 120.400 -0.126 0.000 2.009 386 K HA -0.190 4.132 4.320 0.004 0.000 0.210 386 K C 2.057 178.637 176.600 -0.033 0.000 1.049 386 K CA 1.567 57.805 56.287 -0.081 0.000 0.929 386 K CB -0.290 32.179 32.500 -0.051 0.000 0.714 386 K HN 0.363 nan 8.250 nan 0.000 0.440 387 E N 1.027 121.231 120.200 0.007 0.000 2.130 387 E HA -0.220 4.133 4.350 0.004 0.000 0.196 387 E C 1.950 178.589 176.600 0.066 0.000 0.998 387 E CA 1.189 57.619 56.400 0.051 0.000 0.806 387 E CB -0.026 29.734 29.700 0.101 0.000 0.738 387 E HN 0.271 nan 8.360 nan 0.000 0.459 388 I N 0.663 121.273 120.570 0.065 0.000 2.252 388 I HA -0.234 3.938 4.170 0.004 0.000 0.245 388 I C 2.655 178.791 176.117 0.031 0.000 1.102 388 I CA 1.314 62.666 61.300 0.088 0.000 1.385 388 I CB -0.331 37.736 38.000 0.112 0.000 1.064 388 I HN 0.250 nan 8.210 nan 0.000 0.414 389 E N 1.003 121.189 120.200 -0.023 0.000 2.077 389 E HA -0.243 4.109 4.350 0.004 0.000 0.193 389 E C 2.229 178.820 176.600 -0.015 0.000 0.989 389 E CA 1.973 58.351 56.400 -0.037 0.000 0.800 389 E CB 0.081 29.734 29.700 -0.078 0.000 0.746 389 E HN 0.530 nan 8.360 nan 0.000 0.452 390 S N -0.740 114.955 115.700 -0.008 0.000 2.388 390 S HA -0.090 4.382 4.470 0.004 0.000 0.223 390 S C 2.150 176.757 174.600 0.011 0.000 1.034 390 S CA 1.199 59.399 58.200 -0.001 0.000 0.963 390 S CB -0.233 62.966 63.200 -0.001 0.000 0.827 390 S HN 0.381 nan 8.310 nan 0.000 0.481 391 T N -2.795 111.774 114.554 0.024 0.000 3.040 391 T HA 0.396 4.748 4.350 0.004 0.000 0.250 391 T C 1.030 175.749 174.700 0.032 0.000 1.058 391 T CA 0.683 62.800 62.100 0.028 0.000 0.988 391 T CB -0.195 68.696 68.868 0.039 0.000 0.993 391 T HN 0.372 nan 8.240 nan 0.000 0.519 392 S N -0.450 115.275 115.700 0.041 0.000 1.831 392 S HA -0.205 4.268 4.470 0.004 0.000 0.238 392 S C 0.653 175.302 174.600 0.081 0.000 0.971 392 S CA 1.765 59.993 58.200 0.047 0.000 1.450 392 S CB -1.930 61.285 63.200 0.026 0.000 1.824 392 S HN 0.899 nan 8.310 nan 0.000 0.543 393 T N 0.007 114.611 114.554 0.084 0.000 2.780 393 T HA 0.723 5.076 4.350 0.004 0.000 0.263 393 T C -1.558 173.283 174.700 0.235 0.000 0.993 393 T CA 0.291 62.454 62.100 0.105 0.000 1.010 393 T CB 1.327 70.191 68.868 -0.006 0.000 1.642 393 T HN 0.928 nan 8.240 nan 0.000 0.587 394 Y N -0.395 119.913 120.300 0.014 0.000 2.452 394 Y HA 0.516 5.068 4.550 0.004 0.000 0.323 394 Y C -1.533 174.388 175.900 0.034 0.000 1.244 394 Y CA -1.287 56.836 58.100 0.037 0.000 1.158 394 Y CB 0.479 38.983 38.460 0.074 0.000 1.332 394 Y HN 0.355 nan 8.280 nan 0.000 0.456 395 Q N 4.606 124.458 119.800 0.087 0.000 2.256 395 Q HA 0.468 4.811 4.340 0.004 0.000 0.254 395 Q C -0.446 175.623 176.000 0.114 0.000 0.916 395 Q CA -0.596 55.216 55.803 0.014 0.000 0.932 395 Q CB 2.383 31.149 28.738 0.047 0.000 1.207 395 Q HN 0.857 nan 8.270 nan 0.000 0.426 396 L N 2.172 123.424 121.223 0.049 0.000 2.418 396 L HA 0.236 4.578 4.340 0.004 0.000 0.265 396 L C 0.838 177.754 176.870 0.077 0.000 1.143 396 L CA -0.587 54.327 54.840 0.124 0.000 0.809 396 L CB 0.397 42.505 42.059 0.083 0.000 1.124 396 L HN 0.247 nan 8.230 nan 0.000 0.456 397 K N 1.282 121.718 120.400 0.061 0.000 2.180 397 K HA 0.044 4.367 4.320 0.004 0.000 0.251 397 K C 0.392 176.977 176.600 -0.025 0.000 1.014 397 K CA -0.228 56.067 56.287 0.012 0.000 0.913 397 K CB 0.667 33.157 32.500 -0.016 0.000 1.008 397 K HN 0.442 nan 8.250 nan 0.000 0.490 398 D N 0.396 120.781 120.400 -0.025 0.000 2.144 398 D HA -0.149 4.493 4.640 0.004 0.000 0.199 398 D C 1.628 177.900 176.300 -0.047 0.000 0.984 398 D CA 2.012 55.989 54.000 -0.038 0.000 0.834 398 D CB -0.059 40.726 40.800 -0.026 0.000 0.955 398 D HN 0.735 nan 8.370 nan 0.000 0.465 399 T N -1.181 113.339 114.554 -0.056 0.000 2.746 399 T HA -0.132 4.221 4.350 0.004 0.000 0.267 399 T C 1.709 176.330 174.700 -0.131 0.000 1.039 399 T CA 1.028 63.098 62.100 -0.051 0.000 1.142 399 T CB -0.399 68.456 68.868 -0.023 0.000 0.866 399 T HN 0.245 nan 8.240 nan 0.000 0.444 400 E N 1.029 121.054 120.200 -0.293 0.000 2.072 400 E HA -0.001 4.352 4.350 0.004 0.000 0.191 400 E C 2.161 178.811 176.600 0.083 0.000 0.985 400 E CA 0.831 57.070 56.400 -0.269 0.000 0.801 400 E CB -0.333 29.267 29.700 -0.168 0.000 0.750 400 E HN 0.309 nan 8.360 nan 0.000 0.452 401 L N 1.310 122.530 121.223 -0.006 0.000 2.046 401 L HA -0.152 4.190 4.340 0.004 0.000 0.208 401 L C 2.135 178.976 176.870 -0.048 0.000 1.077 401 L CA 1.512 56.308 54.840 -0.073 0.000 0.747 401 L CB -0.170 41.803 42.059 -0.143 0.000 0.896 401 L HN 0.087 nan 8.230 nan 0.000 0.432 402 I N -1.843 118.724 120.570 -0.006 0.000 2.315 402 I HA -0.312 3.861 4.170 0.004 0.000 0.248 402 I C 2.335 178.533 176.117 0.135 0.000 1.117 402 I CA 1.411 62.724 61.300 0.022 0.000 1.404 402 I CB -0.498 37.513 38.000 0.018 0.000 1.071 402 I HN 0.341 nan 8.210 nan 0.000 0.419 403 Y N 1.788 122.151 120.300 0.105 0.000 2.200 403 Y HA -0.108 4.444 4.550 0.004 0.000 0.290 403 Y C 2.396 178.471 175.900 0.292 0.000 1.137 403 Y CA 1.469 59.711 58.100 0.237 0.000 1.163 403 Y CB -0.778 37.820 38.460 0.230 0.000 0.988 403 Y HN 0.054 nan 8.280 nan 0.000 0.518 404 G N 0.109 109.037 108.800 0.212 0.000 2.433 404 G HA2 -0.293 3.669 3.960 0.004 0.000 0.216 404 G HA3 -0.293 3.669 3.960 0.004 0.000 0.216 404 G C 1.845 176.693 174.900 -0.085 0.000 1.186 404 G CA 1.206 46.343 45.100 0.061 0.000 0.779 404 G HN 0.615 nan 8.290 nan 0.000 0.543 405 A N 0.882 123.648 122.820 -0.090 0.000 1.883 405 A HA -0.050 4.272 4.320 0.004 0.000 0.217 405 A C 2.307 179.917 177.584 0.043 0.000 1.186 405 A CA 2.072 54.053 52.037 -0.093 0.000 0.624 405 A CB -0.429 18.532 19.000 -0.066 0.000 0.822 405 A HN 0.382 nan 8.150 nan 0.000 0.444 406 K N -1.204 119.271 120.400 0.124 0.000 2.152 406 K HA -0.157 4.166 4.320 0.004 0.000 0.206 406 K C 1.918 178.593 176.600 0.124 0.000 1.048 406 K CA 1.459 57.901 56.287 0.259 0.000 0.933 406 K CB -0.309 32.367 32.500 0.294 0.000 0.721 406 K HN 0.656 nan 8.250 nan 0.000 0.447 407 H N -0.455 118.547 119.070 -0.114 0.000 2.470 407 H HA 0.067 4.626 4.556 0.004 0.000 0.289 407 H C 2.071 177.255 175.328 -0.241 0.000 1.033 407 H CA 0.899 56.767 56.048 -0.300 0.000 1.331 407 H CB 0.272 29.759 29.762 -0.458 0.000 1.414 407 H HN 0.231 nan 8.280 nan 0.000 0.545 408 A N 1.365 124.075 122.820 -0.183 0.000 1.877 408 A HA -0.196 4.126 4.320 0.004 0.000 0.216 408 A C 2.206 179.742 177.584 -0.080 0.000 1.186 408 A CA 1.313 53.107 52.037 -0.406 0.000 0.620 408 A CB -0.894 17.451 19.000 -1.090 0.000 0.822 408 A HN 0.508 nan 8.150 nan 0.000 0.443 409 W N 0.956 122.223 121.300 -0.055 0.000 2.354 409 W HA -0.142 4.520 4.660 0.004 0.000 0.315 409 W C 2.355 178.821 176.519 -0.089 0.000 1.206 409 W CA 1.626 59.004 57.345 0.055 0.000 1.290 409 W CB -0.839 28.651 29.460 0.051 0.000 1.152 409 W HN 0.375 nan 8.180 nan 0.000 0.489 410 R N 0.354 120.753 120.500 -0.169 0.000 2.139 410 R HA -0.200 4.143 4.340 0.004 0.000 0.243 410 R C 1.471 177.556 176.300 -0.357 0.000 1.145 410 R CA 1.876 57.613 56.100 -0.605 0.000 0.976 410 R CB -0.486 28.986 30.300 -1.381 0.000 0.866 410 R HN 0.132 nan 8.270 nan 0.000 0.449 411 N N 0.062 118.636 118.700 -0.210 0.000 2.336 411 N HA 0.032 4.775 4.740 0.004 0.000 0.189 411 N C -0.367 175.100 175.510 -0.072 0.000 1.113 411 N CA 0.575 53.538 53.050 -0.145 0.000 0.858 411 N CB 0.659 39.073 38.487 -0.123 0.000 0.970 411 N HN 0.137 nan 8.380 nan 0.000 0.471 412 A N 1.358 124.188 122.820 0.017 0.000 2.770 412 A HA 0.124 4.446 4.320 0.004 0.000 0.292 412 A C 1.479 179.068 177.584 0.008 0.000 1.604 412 A CA -0.112 51.949 52.037 0.040 0.000 1.271 412 A CB -0.407 18.675 19.000 0.136 0.000 1.075 412 A HN 0.287 nan 8.150 nan 0.000 0.573 413 S N 2.447 118.115 115.700 -0.052 0.000 2.462 413 S HA -0.206 4.266 4.470 0.004 0.000 0.243 413 S C 1.470 176.051 174.600 -0.031 0.000 1.003 413 S CA 1.397 59.567 58.200 -0.050 0.000 0.970 413 S CB -0.243 62.894 63.200 -0.106 0.000 0.762 413 S HN 0.762 nan 8.310 nan 0.000 0.510 414 R N -0.549 119.912 120.500 -0.065 0.000 2.317 414 R HA 0.277 4.619 4.340 0.004 0.000 0.208 414 R C 0.079 176.413 176.300 0.057 0.000 0.914 414 R CA -0.025 56.059 56.100 -0.025 0.000 1.060 414 R CB -0.083 30.057 30.300 -0.266 0.000 1.015 414 R HN 0.411 nan 8.270 nan 0.000 0.498 415 C N 0.559 119.875 119.300 0.027 0.000 2.285 415 C HA 0.217 4.679 4.460 0.004 0.000 0.335 415 C C 1.878 176.827 174.990 -0.068 0.000 1.267 415 C CA -0.638 58.410 59.018 0.051 0.000 1.762 415 C CB 0.635 28.478 27.740 0.172 0.000 2.365 415 C HN 0.266 nan 8.230 nan 0.000 0.527 416 V N 5.865 125.686 119.914 -0.155 0.000 3.129 416 V HA 0.193 4.315 4.120 0.004 0.000 0.259 416 V C 1.814 177.923 176.094 0.025 0.000 1.116 416 V CA 2.108 64.192 62.300 -0.359 0.000 1.127 416 V CB -0.059 31.588 31.823 -0.293 0.000 0.742 416 V HN 1.066 nan 8.190 nan 0.000 0.474 417 G N -0.698 108.159 108.800 0.095 0.000 3.314 417 G HA2 0.039 4.002 3.960 0.004 0.000 0.238 417 G HA3 0.039 4.002 3.960 0.004 0.000 0.238 417 G C 1.235 176.214 174.900 0.131 0.000 1.184 417 G CA -0.324 44.853 45.100 0.129 0.000 0.806 417 G HN 0.426 nan 8.290 nan 0.000 0.536 418 R N -0.139 120.409 120.500 0.081 0.000 2.293 418 R HA 0.054 4.396 4.340 0.004 0.000 0.219 418 R C 2.063 177.930 176.300 -0.722 0.000 1.091 418 R CA 0.294 56.207 56.100 -0.312 0.000 1.004 418 R CB -0.202 30.003 30.300 -0.157 0.000 0.865 418 R HN 0.460 nan 8.270 nan 0.000 0.469 419 I N 1.075 121.299 120.570 -0.576 0.000 2.530 419 I HA -0.278 3.894 4.170 0.004 0.000 0.257 419 I C 1.221 177.162 176.117 -0.293 0.000 1.179 419 I CA 1.431 62.465 61.300 -0.444 0.000 1.440 419 I CB 0.124 38.081 38.000 -0.071 0.000 1.087 419 I HN 0.248 nan 8.210 nan 0.000 0.440 420 Q N 0.485 120.088 119.800 -0.328 0.000 2.360 420 Q HA -0.102 4.240 4.340 0.004 0.000 0.202 420 Q C 1.643 177.144 176.000 -0.831 0.000 0.915 420 Q CA 0.384 55.979 55.803 -0.347 0.000 0.943 420 Q CB -0.206 28.488 28.738 -0.073 0.000 1.064 420 Q HN 0.788 nan 8.270 nan 0.000 0.511 421 W N 1.620 122.113 121.300 -1.346 0.000 2.292 421 W HA -0.279 4.384 4.660 0.004 0.000 0.304 421 W C 1.238 177.295 176.519 -0.772 0.000 1.228 421 W CA 1.700 58.026 57.345 -1.698 0.000 1.241 421 W CB -1.201 27.525 29.460 -1.222 0.000 1.142 421 W HN 0.157 nan 8.180 nan 0.000 0.520 422 S N 0.713 115.511 115.700 -1.504 0.000 2.496 422 S HA 0.013 4.486 4.470 0.004 0.000 0.224 422 S C 0.754 175.036 174.600 -0.529 0.000 0.996 422 S CA 0.390 57.835 58.200 -1.258 0.000 0.927 422 S CB -0.381 61.962 63.200 -1.429 0.000 0.774 422 S HN 0.262 nan 8.310 nan 0.000 0.524 423 K N 1.612 121.799 120.400 -0.355 0.000 2.265 423 K HA 0.473 4.795 4.320 0.004 0.000 0.242 423 K C -1.221 175.425 176.600 0.078 0.000 1.137 423 K CA -0.267 55.959 56.287 -0.102 0.000 1.082 423 K CB 0.509 32.992 32.500 -0.027 0.000 1.731 423 K HN 0.189 nan 8.250 nan 0.000 0.392 424 L N 1.726 122.987 121.223 0.064 0.000 2.406 424 L HA 0.289 4.631 4.340 0.004 0.000 0.272 424 L C -1.129 175.731 176.870 -0.016 0.000 0.980 424 L CA -0.639 54.289 54.840 0.147 0.000 0.831 424 L CB 1.841 44.066 42.059 0.277 0.000 1.253 424 L HN 0.279 nan 8.230 nan 0.000 0.406 425 Q N 3.409 123.164 119.800 -0.075 0.000 2.314 425 Q HA 0.502 4.845 4.340 0.004 0.000 0.257 425 Q C -1.502 174.167 176.000 -0.551 0.000 0.975 425 Q CA -0.116 55.483 55.803 -0.340 0.000 0.933 425 Q CB 1.064 29.571 28.738 -0.385 0.000 1.195 425 Q HN 0.532 nan 8.270 nan 0.000 0.426 426 V N 5.876 125.464 119.914 -0.544 0.000 2.394 426 V HA 0.426 4.548 4.120 0.004 0.000 0.282 426 V C -0.606 175.103 176.094 -0.641 0.000 1.031 426 V CA -0.553 61.466 62.300 -0.469 0.000 0.881 426 V CB 0.472 32.146 31.823 -0.248 0.000 0.982 426 V HN 0.624 nan 8.190 nan 0.000 0.451 427 F N 2.437 122.249 119.950 -0.229 0.000 2.411 427 F HA 0.380 4.909 4.527 0.004 0.000 0.352 427 F C 0.450 176.098 175.800 -0.253 0.000 1.123 427 F CA -1.067 56.802 58.000 -0.218 0.000 1.044 427 F CB 1.213 40.084 39.000 -0.215 0.000 1.135 427 F HN 0.431 nan 8.300 nan 0.000 0.461 428 D N 3.295 123.674 120.400 -0.034 0.000 2.374 428 D HA 0.337 4.979 4.640 0.004 0.000 0.240 428 D C 0.169 176.340 176.300 -0.216 0.000 1.229 428 D CA 0.152 54.071 54.000 -0.135 0.000 0.895 428 D CB 1.001 41.757 40.800 -0.073 0.000 1.046 428 D HN 0.609 nan 8.370 nan 0.000 0.498 429 A N 4.584 127.094 122.820 -0.516 0.000 2.708 429 A HA 0.160 4.483 4.320 0.004 0.000 0.293 429 A C 1.646 178.963 177.584 -0.444 0.000 1.303 429 A CA -0.384 51.105 52.037 -0.913 0.000 0.949 429 A CB -0.018 17.905 19.000 -1.794 0.000 1.121 429 A HN 0.517 nan 8.150 nan 0.000 0.542 430 R N 0.558 120.919 120.500 -0.231 0.000 2.280 430 R HA -0.071 4.271 4.340 0.004 0.000 0.207 430 R C 0.651 176.913 176.300 -0.063 0.000 1.043 430 R CA 1.217 57.240 56.100 -0.127 0.000 1.006 430 R CB 0.096 30.363 30.300 -0.054 0.000 0.885 430 R HN 0.681 nan 8.270 nan 0.000 0.467 431 D N -0.628 119.773 120.400 0.002 0.000 2.339 431 D HA -0.056 4.586 4.640 0.004 0.000 0.217 431 D C 0.358 176.745 176.300 0.146 0.000 1.050 431 D CA -0.216 53.830 54.000 0.078 0.000 0.856 431 D CB -0.545 40.320 40.800 0.108 0.000 0.922 431 D HN -0.001 nan 8.370 nan 0.000 0.518 432 C N 1.810 121.198 119.300 0.147 0.000 2.637 432 C HA 0.404 4.867 4.460 0.004 0.000 0.418 432 C C 1.867 177.036 174.990 0.297 0.000 1.319 432 C CA 0.789 59.979 59.018 0.287 0.000 1.949 432 C CB -0.087 27.867 27.740 0.358 0.000 2.639 432 C HN 0.523 nan 8.230 nan 0.000 0.594 433 T N 0.856 115.621 114.554 0.352 0.000 2.986 433 T HA 0.270 4.622 4.350 0.004 0.000 0.264 433 T C 0.352 175.232 174.700 0.300 0.000 0.964 433 T CA 0.621 62.952 62.100 0.385 0.000 0.895 433 T CB -0.137 68.876 68.868 0.241 0.000 1.163 433 T HN 0.920 nan 8.240 nan 0.000 0.517 434 T N -1.995 112.718 114.554 0.265 0.000 2.887 434 T HA 0.808 5.161 4.350 0.004 0.000 0.292 434 T C 1.410 176.206 174.700 0.161 0.000 1.087 434 T CA -0.214 61.991 62.100 0.175 0.000 1.009 434 T CB 1.390 70.368 68.868 0.184 0.000 1.203 434 T HN 0.064 nan 8.240 nan 0.000 0.518 435 A N -0.004 122.898 122.820 0.136 0.000 1.930 435 A HA -0.016 4.306 4.320 0.004 0.000 0.217 435 A C 1.992 179.566 177.584 -0.017 0.000 1.175 435 A CA 1.738 53.832 52.037 0.096 0.000 0.627 435 A CB -1.450 17.682 19.000 0.220 0.000 0.815 435 A HN 0.994 nan 8.150 nan 0.000 0.443 436 H N -0.673 118.461 119.070 0.107 0.000 2.387 436 H HA -0.001 4.557 4.556 0.004 0.000 0.299 436 H C 2.351 177.685 175.328 0.010 0.000 1.090 436 H CA 1.486 57.547 56.048 0.022 0.000 1.332 436 H CB -0.278 29.594 29.762 0.183 0.000 1.386 436 H HN 0.481 nan 8.280 nan 0.000 0.516 437 G N -0.078 108.849 108.800 0.211 0.000 2.418 437 G HA2 -0.260 3.702 3.960 0.004 0.000 0.217 437 G HA3 -0.260 3.702 3.960 0.004 0.000 0.217 437 G C 1.606 176.676 174.900 0.282 0.000 1.158 437 G CA 0.927 46.164 45.100 0.228 0.000 0.771 437 G HN 0.302 nan 8.290 nan 0.000 0.545 438 M N -0.601 119.090 119.600 0.151 0.000 2.175 438 M HA 0.095 4.577 4.480 0.004 0.000 0.264 438 M C 2.241 178.590 176.300 0.081 0.000 1.063 438 M CA 1.013 56.353 55.300 0.066 0.000 1.119 438 M CB -0.315 32.102 32.600 -0.305 0.000 1.377 438 M HN 0.314 nan 8.290 nan 0.000 0.415 439 F N 1.140 120.884 119.950 -0.343 0.000 2.095 439 F HA -0.301 4.228 4.527 0.004 0.000 0.298 439 F C 2.133 177.831 175.800 -0.171 0.000 1.104 439 F CA 1.909 59.636 58.000 -0.455 0.000 1.232 439 F CB -0.200 38.172 39.000 -1.045 0.000 0.987 439 F HN 0.159 nan 8.300 nan 0.000 0.475 440 N N -0.405 118.160 118.700 -0.225 0.000 2.069 440 N HA -0.268 4.475 4.740 0.004 0.000 0.191 440 N C 1.803 177.168 175.510 -0.242 0.000 1.031 440 N CA 2.053 54.924 53.050 -0.299 0.000 0.852 440 N CB -0.747 37.634 38.487 -0.176 0.000 1.018 440 N HN 0.478 nan 8.380 nan 0.000 0.423 441 Y N 0.370 120.626 120.300 -0.074 0.000 2.207 441 Y HA -0.100 4.453 4.550 0.004 0.000 0.287 441 Y C 2.122 177.980 175.900 -0.069 0.000 1.156 441 Y CA 1.091 59.172 58.100 -0.033 0.000 1.182 441 Y CB -0.041 38.528 38.460 0.182 0.000 0.979 441 Y HN 0.158 nan 8.280 nan 0.000 0.521 442 I N -1.803 118.839 120.570 0.120 0.000 2.353 442 I HA -0.310 3.862 4.170 0.004 0.000 0.248 442 I C 2.211 178.259 176.117 -0.117 0.000 1.119 442 I CA 0.635 61.947 61.300 0.021 0.000 1.417 442 I CB -0.505 37.505 38.000 0.018 0.000 1.078 442 I HN 0.325 nan 8.210 nan 0.000 0.421 443 C N 1.065 120.194 119.300 -0.286 0.000 2.429 443 C HA -0.123 4.339 4.460 0.004 0.000 0.277 443 C C 2.581 177.467 174.990 -0.173 0.000 1.262 443 C CA 0.808 59.645 59.018 -0.303 0.000 1.733 443 C CB -1.335 26.100 27.740 -0.508 0.000 2.010 443 C HN 0.556 nan 8.230 nan 0.000 0.483 444 N N -0.179 118.406 118.700 -0.191 0.000 2.244 444 N HA -0.133 4.610 4.740 0.004 0.000 0.183 444 N C 1.436 176.843 175.510 -0.171 0.000 1.016 444 N CA 1.206 54.137 53.050 -0.198 0.000 0.866 444 N CB -0.764 37.541 38.487 -0.304 0.000 0.980 444 N HN 0.765 nan 8.380 nan 0.000 0.430 445 H N 0.142 119.058 119.070 -0.256 0.000 2.333 445 H HA 0.051 4.609 4.556 0.004 0.000 0.302 445 H C 1.803 177.142 175.328 0.018 0.000 1.075 445 H CA 0.962 56.916 56.048 -0.156 0.000 1.348 445 H CB 0.271 29.987 29.762 -0.076 0.000 1.393 445 H HN -0.122 nan 8.280 nan 0.000 0.509 446 V N 1.076 121.085 119.914 0.158 0.000 2.343 446 V HA -0.234 3.889 4.120 0.004 0.000 0.247 446 V C 2.461 178.615 176.094 0.100 0.000 1.051 446 V CA 2.161 64.516 62.300 0.093 0.000 1.036 446 V CB -0.457 31.353 31.823 -0.022 0.000 0.654 446 V HN 0.388 nan 8.190 nan 0.000 0.451 447 K N -0.977 119.459 120.400 0.060 0.000 2.025 447 K HA -0.219 4.103 4.320 0.004 0.000 0.207 447 K C 2.257 178.905 176.600 0.081 0.000 1.049 447 K CA 1.837 58.151 56.287 0.045 0.000 0.933 447 K CB -0.331 32.174 32.500 0.009 0.000 0.714 447 K HN 0.532 nan 8.250 nan 0.000 0.438 448 Y N 0.690 121.002 120.300 0.021 0.000 2.114 448 Y HA -0.210 4.342 4.550 0.004 0.000 0.284 448 Y C 1.970 177.942 175.900 0.120 0.000 1.143 448 Y CA 1.814 59.957 58.100 0.070 0.000 1.135 448 Y CB -0.455 38.062 38.460 0.095 0.000 0.980 448 Y HN 0.132 nan 8.280 nan 0.000 0.499 449 A N -0.521 122.457 122.820 0.263 0.000 1.902 449 A HA -0.174 4.149 4.320 0.004 0.000 0.217 449 A C 2.209 179.843 177.584 0.083 0.000 1.181 449 A CA 2.282 54.442 52.037 0.205 0.000 0.623 449 A CB -1.381 17.851 19.000 0.385 0.000 0.818 449 A HN 0.538 nan 8.150 nan 0.000 0.443 450 T N -0.535 114.069 114.554 0.083 0.000 2.674 450 T HA -0.158 4.195 4.350 0.004 0.000 0.265 450 T C 1.064 175.759 174.700 -0.008 0.000 1.039 450 T CA 1.314 63.447 62.100 0.055 0.000 1.150 450 T CB -0.516 68.383 68.868 0.050 0.000 0.864 450 T HN 0.761 nan 8.240 nan 0.000 0.427 451 N N 0.599 119.266 118.700 -0.055 0.000 2.735 451 N HA -0.257 4.486 4.740 0.004 0.000 0.248 451 N C -0.540 174.936 175.510 -0.057 0.000 1.083 451 N CA 0.560 53.554 53.050 -0.094 0.000 0.703 451 N CB -0.743 37.650 38.487 -0.156 0.000 1.005 451 N HN 0.472 nan 8.380 nan 0.000 0.550 452 K N -2.542 117.837 120.400 -0.035 0.000 3.209 452 K HA -0.249 4.073 4.320 0.004 0.000 0.289 452 K C 0.908 177.486 176.600 -0.038 0.000 1.191 452 K CA 1.012 57.280 56.287 -0.032 0.000 0.851 452 K CB -1.734 30.745 32.500 -0.035 0.000 1.242 452 K HN 0.861 nan 8.250 nan 0.000 0.480 453 G N 0.536 109.319 108.800 -0.029 0.000 2.253 453 G HA2 -0.308 3.654 3.960 0.004 0.000 0.209 453 G HA3 -0.308 3.654 3.960 0.004 0.000 0.209 453 G C -0.177 174.699 174.900 -0.041 0.000 0.997 453 G CA 0.100 45.180 45.100 -0.033 0.000 0.640 453 G HN 0.446 nan 8.290 nan 0.000 0.496 454 N N 1.416 120.081 118.700 -0.057 0.000 2.918 454 N HA 0.470 5.212 4.740 0.004 0.000 0.247 454 N C 0.626 176.095 175.510 -0.068 0.000 1.117 454 N CA -0.539 52.458 53.050 -0.087 0.000 1.005 454 N CB -0.100 38.334 38.487 -0.087 0.000 1.297 454 N HN 0.329 nan 8.380 nan 0.000 0.513 455 L N 2.403 123.606 121.223 -0.034 0.000 2.514 455 L HA 0.123 4.465 4.340 0.004 0.000 0.280 455 L C 0.624 177.598 176.870 0.174 0.000 1.223 455 L CA 0.374 55.273 54.840 0.098 0.000 0.864 455 L CB 0.276 42.484 42.059 0.249 0.000 1.118 455 L HN 0.395 nan 8.230 nan 0.000 0.494 456 R N 1.693 122.316 120.500 0.205 0.000 2.561 456 R HA 0.356 4.698 4.340 0.004 0.000 0.297 456 R C -0.743 175.742 176.300 0.309 0.000 0.969 456 R CA -0.670 55.578 56.100 0.247 0.000 0.879 456 R CB 2.091 32.402 30.300 0.019 0.000 1.178 456 R HN 0.571 nan 8.270 nan 0.000 0.445 457 S N 1.412 117.299 115.700 0.311 0.000 2.562 457 S HA 0.460 4.932 4.470 0.004 0.000 0.281 457 S C -0.228 174.467 174.600 0.157 0.000 1.333 457 S CA -0.183 58.111 58.200 0.157 0.000 1.052 457 S CB 1.188 64.453 63.200 0.109 0.000 0.884 457 S HN 0.706 nan 8.310 nan 0.000 0.506 458 A N 2.415 125.289 122.820 0.091 0.000 2.612 458 A HA 0.807 5.130 4.320 0.004 0.000 0.293 458 A C -1.313 176.269 177.584 -0.003 0.000 1.075 458 A CA -0.671 51.347 52.037 -0.031 0.000 0.680 458 A CB 1.159 20.120 19.000 -0.065 0.000 1.279 458 A HN 0.823 nan 8.150 nan 0.000 0.411 459 I N 0.455 120.991 120.570 -0.056 0.000 2.692 459 I HA 0.648 4.821 4.170 0.004 0.000 0.293 459 I C -1.170 175.003 176.117 0.094 0.000 1.200 459 I CA -0.072 61.322 61.300 0.158 0.000 1.036 459 I CB 2.385 40.461 38.000 0.126 0.000 1.258 459 I HN 0.597 nan 8.210 nan 0.000 0.421 460 T N 7.937 122.601 114.554 0.182 0.000 2.779 460 T HA 0.585 4.937 4.350 0.004 0.000 0.280 460 T C -0.375 174.127 174.700 -0.331 0.000 0.987 460 T CA -0.238 61.825 62.100 -0.061 0.000 0.966 460 T CB 0.937 69.787 68.868 -0.029 0.000 0.933 460 T HN 0.314 nan 8.240 nan 0.000 0.442 461 I N 3.987 124.273 120.570 -0.472 0.000 2.382 461 I HA 0.422 4.594 4.170 0.004 0.000 0.285 461 I C -0.574 175.210 176.117 -0.555 0.000 1.007 461 I CA -0.710 60.324 61.300 -0.443 0.000 1.142 461 I CB 0.795 38.532 38.000 -0.438 0.000 1.289 461 I HN 0.454 nan 8.210 nan 0.000 0.453 462 F N 6.296 126.162 119.950 -0.140 0.000 2.380 462 F HA 0.468 4.997 4.527 0.004 0.000 0.319 462 F C -1.879 173.789 175.800 -0.220 0.000 1.113 462 F CA -2.456 55.373 58.000 -0.285 0.000 1.056 462 F CB -0.138 38.703 39.000 -0.266 0.000 1.289 462 F HN 0.215 nan 8.300 nan 0.000 0.515 463 P HA -0.065 nan 4.420 nan 0.000 0.263 463 P C -0.968 176.286 177.300 -0.077 0.000 1.168 463 P CA 0.126 63.077 63.100 -0.250 0.000 0.759 463 P CB 0.152 31.529 31.700 -0.537 0.000 0.782 464 Q N 3.322 123.011 119.800 -0.184 0.000 2.394 464 Q HA 0.151 4.493 4.340 0.004 0.000 0.248 464 Q C 0.194 176.039 176.000 -0.258 0.000 0.992 464 Q CA -0.576 54.872 55.803 -0.591 0.000 0.888 464 Q CB 0.843 28.941 28.738 -1.067 0.000 1.257 464 Q HN 0.344 nan 8.270 nan 0.000 0.462 465 R N 0.557 120.918 120.500 -0.230 0.000 2.679 465 R HA 0.002 4.345 4.340 0.004 0.000 0.268 465 R C 0.265 176.512 176.300 -0.088 0.000 1.044 465 R CA 1.078 57.132 56.100 -0.076 0.000 1.105 465 R CB 0.541 30.803 30.300 -0.064 0.000 0.989 465 R HN 1.007 nan 8.270 nan 0.000 0.447 466 T N -1.113 113.430 114.554 -0.019 0.000 3.479 466 T HA 0.008 4.360 4.350 0.004 0.000 0.197 466 T C 0.869 175.561 174.700 -0.014 0.000 0.912 466 T CA 0.236 62.314 62.100 -0.037 0.000 1.281 466 T CB -0.303 68.534 68.868 -0.052 0.000 1.588 466 T HN 0.708 nan 8.240 nan 0.000 0.389 467 D N 0.879 121.288 120.400 0.014 0.000 2.340 467 D HA 0.309 4.952 4.640 0.004 0.000 0.217 467 D C 1.569 177.911 176.300 0.069 0.000 1.081 467 D CA 0.515 54.538 54.000 0.038 0.000 0.842 467 D CB -0.441 40.386 40.800 0.045 0.000 0.934 467 D HN 0.975 nan 8.370 nan 0.000 0.511 468 G N 0.785 109.631 108.800 0.075 0.000 2.184 468 G HA2 -0.384 3.578 3.960 0.004 0.000 0.264 468 G HA3 -0.384 3.578 3.960 0.004 0.000 0.264 468 G C 0.995 175.943 174.900 0.079 0.000 0.975 468 G CA 0.634 45.772 45.100 0.063 0.000 0.642 468 G HN 0.487 nan 8.290 nan 0.000 0.536 469 K N -0.855 119.638 120.400 0.155 0.000 2.360 469 K HA 0.229 4.551 4.320 0.004 0.000 0.196 469 K C 0.534 177.100 176.600 -0.057 0.000 1.049 469 K CA 0.333 56.666 56.287 0.077 0.000 1.049 469 K CB 0.428 32.992 32.500 0.106 0.000 0.881 469 K HN 0.475 nan 8.250 nan 0.000 0.542 470 H N 0.580 119.660 119.070 0.016 0.000 2.528 470 H HA 0.220 4.778 4.556 0.004 0.000 0.256 470 H C -1.084 174.258 175.328 0.022 0.000 1.204 470 H CA -0.940 55.111 56.048 0.005 0.000 0.955 470 H CB -0.036 29.745 29.762 0.032 0.000 1.817 470 H HN -0.021 nan 8.280 nan 0.000 0.579 471 D N 0.228 120.690 120.400 0.103 0.000 2.372 471 D HA 0.059 4.702 4.640 0.004 0.000 0.243 471 D C -0.124 176.214 176.300 0.064 0.000 1.121 471 D CA 0.249 54.331 54.000 0.135 0.000 0.898 471 D CB 0.608 41.465 40.800 0.094 0.000 1.202 471 D HN 0.111 nan 8.370 nan 0.000 0.428 472 F N 2.058 122.041 119.950 0.055 0.000 2.415 472 F HA 0.390 4.919 4.527 0.004 0.000 0.348 472 F C 0.801 176.627 175.800 0.044 0.000 1.119 472 F CA -0.419 57.594 58.000 0.022 0.000 1.069 472 F CB 0.850 39.860 39.000 0.016 0.000 1.124 472 F HN -0.157 nan 8.300 nan 0.000 0.472 473 R N 2.161 122.758 120.500 0.162 0.000 2.673 473 R HA 0.598 4.940 4.340 0.004 0.000 0.281 473 R C -1.588 174.861 176.300 0.249 0.000 0.991 473 R CA -1.014 55.201 56.100 0.192 0.000 0.896 473 R CB 2.197 32.599 30.300 0.169 0.000 1.201 473 R HN 0.339 nan 8.270 nan 0.000 0.457 474 V N 3.151 123.193 119.914 0.213 0.000 2.328 474 V HA 0.150 4.272 4.120 0.004 0.000 0.278 474 V C 0.355 176.623 176.094 0.290 0.000 1.021 474 V CA -0.527 61.898 62.300 0.209 0.000 0.838 474 V CB 1.163 33.049 31.823 0.105 0.000 0.999 474 V HN 0.739 nan 8.190 nan 0.000 0.447 475 W N 2.378 123.718 121.300 0.066 0.000 2.402 475 W HA -0.040 4.623 4.660 0.004 0.000 0.286 475 W C 1.119 177.626 176.519 -0.020 0.000 1.221 475 W CA -0.025 57.435 57.345 0.190 0.000 1.257 475 W CB -0.679 29.049 29.460 0.447 0.000 1.120 475 W HN 0.531 nan 8.180 nan 0.000 0.551 476 N N 0.110 118.763 118.700 -0.079 0.000 2.441 476 N HA -0.001 4.741 4.740 0.004 0.000 0.251 476 N C 1.301 176.603 175.510 -0.347 0.000 1.242 476 N CA 0.942 53.601 53.050 -0.651 0.000 0.898 476 N CB 0.543 38.786 38.487 -0.406 0.000 1.100 476 N HN -0.085 nan 8.380 nan 0.000 0.443 477 S N 0.407 115.891 115.700 -0.361 0.000 2.425 477 S HA -0.013 4.459 4.470 0.004 0.000 0.225 477 S C 0.321 174.807 174.600 -0.190 0.000 1.024 477 S CA 0.571 58.662 58.200 -0.181 0.000 0.951 477 S CB 0.086 63.234 63.200 -0.086 0.000 0.796 477 S HN 0.650 nan 8.310 nan 0.000 0.498 478 Q N -0.543 119.121 119.800 -0.226 0.000 2.389 478 Q HA 0.497 4.839 4.340 0.004 0.000 0.277 478 Q C 0.257 176.092 176.000 -0.275 0.000 1.082 478 Q CA -0.512 55.149 55.803 -0.236 0.000 0.810 478 Q CB 2.083 30.721 28.738 -0.166 0.000 1.374 478 Q HN 0.115 nan 8.270 nan 0.000 0.422 479 L N 0.912 121.970 121.223 -0.276 0.000 2.042 479 L HA -0.042 4.300 4.340 0.004 0.000 0.210 479 L C 0.600 177.293 176.870 -0.295 0.000 1.076 479 L CA 1.425 56.116 54.840 -0.248 0.000 0.749 479 L CB -0.108 41.800 42.059 -0.250 0.000 0.893 479 L HN 0.521 nan 8.230 nan 0.000 0.432 480 I N -0.088 120.216 120.570 -0.443 0.000 2.389 480 I HA 0.357 4.529 4.170 0.004 0.000 0.288 480 I C -0.298 175.205 176.117 -1.023 0.000 0.999 480 I CA -0.351 60.543 61.300 -0.676 0.000 1.129 480 I CB 1.551 39.094 38.000 -0.760 0.000 1.288 480 I HN 0.104 nan 8.210 nan 0.000 0.444 481 R N 4.528 124.564 120.500 -0.775 0.000 2.663 481 R HA 0.414 4.757 4.340 0.004 0.000 0.267 481 R C -1.713 174.353 176.300 -0.390 0.000 1.038 481 R CA -1.014 54.723 56.100 -0.606 0.000 0.886 481 R CB 2.443 32.596 30.300 -0.245 0.000 1.249 481 R HN 0.424 nan 8.270 nan 0.000 0.463 482 Y N 0.629 120.939 120.300 0.016 0.000 2.304 482 Y HA 0.379 4.931 4.550 0.004 0.000 0.328 482 Y C 1.008 176.965 175.900 0.095 0.000 1.123 482 Y CA -0.605 57.565 58.100 0.117 0.000 1.218 482 Y CB 1.314 39.942 38.460 0.279 0.000 1.207 482 Y HN 0.626 nan 8.280 nan 0.000 0.495 483 A N 2.222 125.177 122.820 0.225 0.000 2.466 483 A HA 0.526 4.849 4.320 0.004 0.000 0.238 483 A C 0.509 177.966 177.584 -0.211 0.000 1.074 483 A CA 0.335 52.349 52.037 -0.039 0.000 0.774 483 A CB -0.179 18.795 19.000 -0.042 0.000 1.015 483 A HN 0.892 nan 8.150 nan 0.000 0.498 484 G N -0.215 108.355 108.800 -0.383 0.000 2.590 484 G HA2 0.592 4.554 3.960 0.004 0.000 0.310 484 G HA3 0.592 4.554 3.960 0.004 0.000 0.310 484 G C -1.360 173.270 174.900 -0.450 0.000 1.347 484 G CA -0.328 44.588 45.100 -0.308 0.000 0.963 484 G HN 0.559 nan 8.290 nan 0.000 0.494 485 Y N 0.562 120.885 120.300 0.038 0.000 2.391 485 Y HA 0.509 5.061 4.550 0.004 0.000 0.341 485 Y C 0.350 176.249 175.900 -0.000 0.000 0.965 485 Y CA -1.029 57.085 58.100 0.024 0.000 1.067 485 Y CB 2.683 41.153 38.460 0.016 0.000 1.199 485 Y HN 0.429 nan 8.280 nan 0.000 0.450 486 K N 3.205 123.692 120.400 0.145 0.000 2.227 486 K HA 0.280 4.603 4.320 0.004 0.000 0.280 486 K C -0.615 176.024 176.600 0.064 0.000 1.041 486 K CA -0.645 55.688 56.287 0.077 0.000 0.905 486 K CB 0.674 33.203 32.500 0.048 0.000 1.068 486 K HN 0.620 nan 8.250 nan 0.000 0.470 487 Q N 4.130 123.954 119.800 0.040 0.000 2.260 487 Q HA 0.141 4.483 4.340 0.004 0.000 0.242 487 Q C -1.681 174.323 176.000 0.008 0.000 0.932 487 Q CA -1.964 53.848 55.803 0.016 0.000 0.891 487 Q CB 0.992 29.733 28.738 0.005 0.000 1.222 487 Q HN 0.532 nan 8.270 nan 0.000 0.453 488 P HA -0.193 nan 4.420 nan 0.000 0.222 488 P C 0.376 177.675 177.300 -0.003 0.000 1.147 488 P CA 1.459 64.557 63.100 -0.003 0.000 0.790 488 P CB 0.194 31.888 31.700 -0.011 0.000 0.780 489 D N -1.418 118.980 120.400 -0.004 0.000 2.363 489 D HA 0.088 4.730 4.640 0.004 0.000 0.226 489 D C 1.501 177.802 176.300 0.001 0.000 1.020 489 D CA 0.813 54.811 54.000 -0.004 0.000 0.892 489 D CB -0.544 40.252 40.800 -0.007 0.000 0.900 489 D HN 0.210 nan 8.370 nan 0.000 0.531 490 G N -0.149 108.653 108.800 0.004 0.000 2.241 490 G HA2 -0.330 3.632 3.960 0.004 0.000 0.244 490 G HA3 -0.330 3.632 3.960 0.004 0.000 0.244 490 G C 0.606 175.511 174.900 0.009 0.000 0.998 490 G CA 0.396 45.501 45.100 0.008 0.000 0.621 490 G HN 0.826 nan 8.290 nan 0.000 0.519 491 S N -0.423 115.281 115.700 0.006 0.000 2.641 491 S HA 0.712 5.184 4.470 0.004 0.000 0.261 491 S C -0.001 174.604 174.600 0.008 0.000 1.257 491 S CA 0.753 58.956 58.200 0.004 0.000 0.983 491 S CB 1.801 65.001 63.200 -0.001 0.000 0.990 491 S HN 0.753 nan 8.310 nan 0.000 0.572 492 T N 1.323 115.876 114.554 -0.001 0.000 2.881 492 T HA 0.516 4.869 4.350 0.004 0.000 0.290 492 T C -1.136 173.555 174.700 -0.014 0.000 1.000 492 T CA -0.514 61.587 62.100 0.002 0.000 0.978 492 T CB 1.214 70.072 68.868 -0.017 0.000 0.997 492 T HN 0.603 nan 8.240 nan 0.000 0.443 493 L N 3.443 124.692 121.223 0.042 0.000 2.295 493 L HA 0.795 5.137 4.340 0.004 0.000 0.285 493 L C 0.689 177.584 176.870 0.041 0.000 1.035 493 L CA 1.195 56.062 54.840 0.045 0.000 0.806 493 L CB 0.184 42.309 42.059 0.109 0.000 1.214 493 L HN 0.996 nan 8.230 nan 0.000 0.426 494 G N 3.844 112.576 108.800 -0.115 0.000 2.499 494 G HA2 -0.215 3.747 3.960 0.004 0.000 0.232 494 G HA3 -0.215 3.747 3.960 0.004 0.000 0.232 494 G C -0.791 173.834 174.900 -0.458 0.000 1.251 494 G CA 0.005 44.996 45.100 -0.181 0.000 0.917 494 G HN 0.832 nan 8.290 nan 0.000 0.580 495 D N 1.566 121.861 120.400 -0.174 0.000 2.396 495 D HA 0.534 5.176 4.640 0.004 0.000 0.225 495 D C -0.990 175.296 176.300 -0.024 0.000 1.121 495 D CA -1.857 52.089 54.000 -0.091 0.000 0.853 495 D CB 1.402 42.466 40.800 0.440 0.000 1.043 495 D HN -0.025 nan 8.370 nan 0.000 0.500 496 P HA -0.149 nan 4.420 nan 0.000 0.216 496 P C 0.994 178.329 177.300 0.058 0.000 1.150 496 P CA 1.265 64.364 63.100 -0.002 0.000 0.843 496 P CB 0.260 31.959 31.700 -0.001 0.000 0.787 497 A N -0.588 122.299 122.820 0.112 0.000 2.070 497 A HA -0.168 4.154 4.320 0.004 0.000 0.220 497 A C 1.697 179.364 177.584 0.137 0.000 1.159 497 A CA 1.571 53.692 52.037 0.139 0.000 0.656 497 A CB -0.926 18.188 19.000 0.190 0.000 0.800 497 A HN 0.191 nan 8.150 nan 0.000 0.453 498 N N -0.607 118.168 118.700 0.126 0.000 2.203 498 N HA 0.120 4.862 4.740 0.004 0.000 0.207 498 N C 1.209 176.764 175.510 0.074 0.000 1.130 498 N CA 0.317 53.444 53.050 0.129 0.000 0.861 498 N CB 0.496 39.069 38.487 0.144 0.000 1.005 498 N HN 0.206 nan 8.380 nan 0.000 0.507 499 V N 1.532 121.464 119.914 0.030 0.000 2.252 499 V HA -0.315 3.807 4.120 0.004 0.000 0.249 499 V C 2.692 178.775 176.094 -0.020 0.000 1.056 499 V CA 1.998 64.292 62.300 -0.011 0.000 1.022 499 V CB -0.476 31.351 31.823 0.007 0.000 0.641 499 V HN 0.379 nan 8.190 nan 0.000 0.445 500 Q N -0.898 118.895 119.800 -0.011 0.000 2.030 500 Q HA -0.280 4.062 4.340 0.004 0.000 0.204 500 Q C 2.184 178.058 176.000 -0.209 0.000 0.986 500 Q CA 2.514 58.258 55.803 -0.098 0.000 0.843 500 Q CB -0.310 28.382 28.738 -0.077 0.000 0.904 500 Q HN 0.611 nan 8.270 nan 0.000 0.420 501 F N 1.025 120.801 119.950 -0.290 0.000 2.171 501 F HA -0.170 4.360 4.527 0.004 0.000 0.300 501 F C 2.102 177.801 175.800 -0.168 0.000 1.090 501 F CA 1.929 59.740 58.000 -0.315 0.000 1.293 501 F CB -0.533 38.381 39.000 -0.144 0.000 1.013 501 F HN 0.048 nan 8.300 nan 0.000 0.486 502 T N 0.394 114.859 114.554 -0.147 0.000 2.720 502 T HA -0.211 4.141 4.350 0.004 0.000 0.268 502 T C 1.705 176.345 174.700 -0.101 0.000 1.037 502 T CA 1.862 63.875 62.100 -0.146 0.000 1.144 502 T CB -0.335 68.473 68.868 -0.100 0.000 0.864 502 T HN 0.435 nan 8.240 nan 0.000 0.444 503 E N 0.781 120.917 120.200 -0.106 0.000 2.051 503 E HA -0.076 4.276 4.350 0.004 0.000 0.192 503 E C 2.230 178.755 176.600 -0.124 0.000 0.991 503 E CA 1.032 57.391 56.400 -0.068 0.000 0.799 503 E CB -0.359 29.296 29.700 -0.074 0.000 0.748 503 E HN 0.469 nan 8.360 nan 0.000 0.449 504 I N 1.083 121.507 120.570 -0.243 0.000 2.208 504 I HA -0.335 3.837 4.170 0.004 0.000 0.245 504 I C 2.487 178.475 176.117 -0.215 0.000 1.097 504 I CA 0.782 61.952 61.300 -0.216 0.000 1.363 504 I CB -0.407 37.439 38.000 -0.256 0.000 1.051 504 I HN 0.263 nan 8.210 nan 0.000 0.413 505 C N 0.718 119.806 119.300 -0.355 0.000 2.429 505 C HA -0.131 4.331 4.460 0.004 0.000 0.277 505 C C 2.742 177.775 174.990 0.072 0.000 1.262 505 C CA 0.561 59.439 59.018 -0.233 0.000 1.733 505 C CB -0.775 26.722 27.740 -0.404 0.000 2.010 505 C HN 0.428 nan 8.230 nan 0.000 0.483 506 I N 0.330 120.985 120.570 0.140 0.000 2.179 506 I HA -0.266 3.906 4.170 0.004 0.000 0.242 506 I C 2.782 178.913 176.117 0.023 0.000 1.088 506 I CA 1.598 62.977 61.300 0.132 0.000 1.357 506 I CB -0.721 37.341 38.000 0.103 0.000 1.051 506 I HN 0.443 nan 8.210 nan 0.000 0.409 507 Q N 0.516 120.304 119.800 -0.021 0.000 2.234 507 Q HA -0.239 4.103 4.340 0.004 0.000 0.206 507 Q C 1.820 177.781 176.000 -0.065 0.000 0.980 507 Q CA 1.230 57.000 55.803 -0.056 0.000 0.869 507 Q CB 0.165 28.856 28.738 -0.079 0.000 0.912 507 Q HN 0.489 nan 8.270 nan 0.000 0.436 508 Q N -1.655 118.114 119.800 -0.051 0.000 2.403 508 Q HA 0.102 4.445 4.340 0.004 0.000 0.203 508 Q C 0.989 176.964 176.000 -0.041 0.000 0.932 508 Q CA 0.934 56.704 55.803 -0.055 0.000 0.945 508 Q CB 1.344 30.040 28.738 -0.070 0.000 1.045 508 Q HN 0.568 nan 8.270 nan 0.000 0.511 509 G N -0.143 108.651 108.800 -0.010 0.000 2.205 509 G HA2 -0.195 3.767 3.960 0.004 0.000 0.180 509 G HA3 -0.195 3.767 3.960 0.004 0.000 0.180 509 G C -0.460 174.469 174.900 0.048 0.000 1.004 509 G CA -0.319 44.776 45.100 -0.008 0.000 0.670 509 G HN 0.260 nan 8.290 nan 0.000 0.496 510 W N 2.981 124.220 121.300 -0.103 0.000 2.181 510 W HA 0.607 5.269 4.660 0.004 0.000 0.335 510 W C 0.290 176.781 176.519 -0.046 0.000 1.310 510 W CA -0.264 57.034 57.345 -0.079 0.000 1.226 510 W CB 0.571 29.983 29.460 -0.080 0.000 1.155 510 W HN 0.017 nan 8.180 nan 0.000 0.565 511 K N 6.116 126.108 120.400 -0.680 0.000 2.357 511 K HA 0.505 4.827 4.320 0.004 0.000 0.251 511 K C -0.057 175.833 176.600 -1.183 0.000 1.069 511 K CA -0.585 55.295 56.287 -0.679 0.000 0.994 511 K CB 0.518 32.806 32.500 -0.352 0.000 1.411 511 K HN 0.481 nan 8.250 nan 0.000 0.450 512 A N 3.493 125.516 122.820 -1.329 0.000 2.520 512 A HA 0.163 4.485 4.320 0.004 0.000 0.245 512 A C -1.598 175.639 177.584 -0.578 0.000 1.072 512 A CA -0.924 50.331 52.037 -1.303 0.000 0.761 512 A CB 0.034 18.661 19.000 -0.621 0.000 1.004 512 A HN 0.451 nan 8.150 nan 0.000 0.499 513 P HA -0.025 nan 4.420 nan 0.000 0.237 513 P C 0.146 177.339 177.300 -0.179 0.000 1.178 513 P CA 0.027 63.039 63.100 -0.147 0.000 0.766 513 P CB 0.161 31.874 31.700 0.021 0.000 0.876 514 R N -1.553 118.754 120.500 -0.322 0.000 3.516 514 R HA -0.129 4.213 4.340 0.004 0.000 0.271 514 R C 0.738 176.894 176.300 -0.240 0.000 1.098 514 R CA 0.958 56.665 56.100 -0.655 0.000 0.732 514 R CB -2.721 27.233 30.300 -0.576 0.000 1.152 514 R HN 0.356 nan 8.270 nan 0.000 0.455 515 G N -0.792 108.038 108.800 0.051 0.000 2.671 515 G HA2 0.424 4.387 3.960 0.004 0.000 0.275 515 G HA3 0.424 4.387 3.960 0.004 0.000 0.275 515 G C 0.639 175.620 174.900 0.135 0.000 1.368 515 G CA -0.309 44.844 45.100 0.087 0.000 1.044 515 G HN 0.191 nan 8.290 nan 0.000 0.543 516 R N -1.652 118.843 120.500 -0.008 0.000 2.223 516 R HA 0.221 4.564 4.340 0.004 0.000 0.198 516 R C -0.189 175.761 176.300 -0.585 0.000 0.984 516 R CA 0.336 56.276 56.100 -0.266 0.000 1.018 516 R CB 0.047 30.101 30.300 -0.409 0.000 0.945 516 R HN 0.370 nan 8.270 nan 0.000 0.479 517 F N 1.257 121.224 119.950 0.029 0.000 2.593 517 F HA 0.269 4.798 4.527 0.004 0.000 0.336 517 F C -1.157 174.683 175.800 0.065 0.000 1.491 517 F CA -1.141 56.668 58.000 -0.319 0.000 1.114 517 F CB 1.028 39.644 39.000 -0.640 0.000 1.468 517 F HN -0.230 nan 8.300 nan 0.000 0.579 518 D N 1.791 122.447 120.400 0.427 0.000 2.317 518 D HA 0.213 4.855 4.640 0.004 0.000 0.234 518 D C 0.131 176.742 176.300 0.518 0.000 1.112 518 D CA -0.127 54.164 54.000 0.485 0.000 0.840 518 D CB 2.367 43.493 40.800 0.543 0.000 1.078 518 D HN -0.026 nan 8.370 nan 0.000 0.486 519 V N 3.666 123.828 119.914 0.414 0.000 2.485 519 V HA -0.028 4.095 4.120 0.004 0.000 0.287 519 V C 1.062 177.194 176.094 0.064 0.000 1.022 519 V CA -0.203 62.196 62.300 0.165 0.000 1.067 519 V CB -0.046 31.827 31.823 0.084 0.000 0.967 519 V HN 0.366 nan 8.190 nan 0.000 0.479 520 L N 8.612 129.779 121.223 -0.093 0.000 2.467 520 L HA 0.268 4.610 4.340 0.004 0.000 0.270 520 L C -1.581 175.090 176.870 -0.332 0.000 1.205 520 L CA -1.127 53.511 54.840 -0.337 0.000 0.828 520 L CB 0.531 42.483 42.059 -0.178 0.000 1.101 520 L HN 0.488 nan 8.230 nan 0.000 0.479 521 P HA 0.214 nan 4.420 nan 0.000 0.278 521 P C -1.046 176.185 177.300 -0.116 0.000 1.258 521 P CA -0.552 62.340 63.100 -0.346 0.000 0.811 521 P CB 1.016 32.359 31.700 -0.595 0.000 1.063 522 L N 1.273 122.508 121.223 0.020 0.000 2.350 522 L HA 0.360 4.702 4.340 0.004 0.000 0.275 522 L C 0.607 177.562 176.870 0.141 0.000 1.099 522 L CA -0.606 54.310 54.840 0.127 0.000 0.808 522 L CB 0.495 42.671 42.059 0.195 0.000 1.149 522 L HN 0.254 nan 8.230 nan 0.000 0.442 523 L N 5.236 126.579 121.223 0.199 0.000 2.318 523 L HA 0.502 4.845 4.340 0.004 0.000 0.277 523 L C -1.004 175.883 176.870 0.028 0.000 1.008 523 L CA -0.429 54.446 54.840 0.059 0.000 0.846 523 L CB 1.036 43.184 42.059 0.147 0.000 1.220 523 L HN 0.520 nan 8.230 nan 0.000 0.423 524 L N 4.521 125.743 121.223 -0.001 0.000 2.341 524 L HA 0.500 4.843 4.340 0.004 0.000 0.278 524 L C -0.379 176.402 176.870 -0.149 0.000 1.005 524 L CA -0.454 54.379 54.840 -0.012 0.000 0.818 524 L CB 1.963 44.053 42.059 0.052 0.000 1.259 524 L HN 0.556 nan 8.230 nan 0.000 0.418 525 Q N 2.754 122.466 119.800 -0.146 0.000 2.348 525 Q HA 0.711 5.054 4.340 0.004 0.000 0.265 525 Q C -1.255 174.585 176.000 -0.265 0.000 0.998 525 Q CA -0.548 55.130 55.803 -0.208 0.000 0.831 525 Q CB 2.033 30.736 28.738 -0.057 0.000 1.251 525 Q HN 0.792 nan 8.270 nan 0.000 0.456 526 A N 3.937 126.529 122.820 -0.380 0.000 2.337 526 A HA 0.341 4.664 4.320 0.004 0.000 0.329 526 A C 0.197 177.244 177.584 -0.896 0.000 1.146 526 A CA -0.410 51.152 52.037 -0.792 0.000 0.800 526 A CB 0.733 19.509 19.000 -0.372 0.000 1.220 526 A HN 1.141 nan 8.150 nan 0.000 0.472 527 N N 0.522 118.217 118.700 -1.675 0.000 2.686 527 N HA -0.280 4.462 4.740 0.004 0.000 0.249 527 N C 1.020 176.361 175.510 -0.282 0.000 1.082 527 N CA 1.296 53.954 53.050 -0.654 0.000 0.725 527 N CB -0.588 37.771 38.487 -0.213 0.000 1.009 527 N HN 2.145 nan 8.380 nan 0.000 0.545 528 G N -1.614 107.012 108.800 -0.290 0.000 2.179 528 G HA2 -0.297 3.665 3.960 0.004 0.000 0.260 528 G HA3 -0.297 3.665 3.960 0.004 0.000 0.260 528 G C 0.078 174.917 174.900 -0.101 0.000 0.977 528 G CA 0.394 45.399 45.100 -0.159 0.000 0.641 528 G HN 0.558 nan 8.290 nan 0.000 0.533 529 N N 1.140 119.749 118.700 -0.151 0.000 2.408 529 N HA 0.301 5.043 4.740 0.004 0.000 0.260 529 N C -0.125 175.303 175.510 -0.137 0.000 1.242 529 N CA -0.349 52.645 53.050 -0.094 0.000 0.959 529 N CB 0.381 38.804 38.487 -0.107 0.000 1.201 529 N HN 0.186 nan 8.380 nan 0.000 0.511 530 D N 1.476 121.810 120.400 -0.111 0.000 2.443 530 D HA 0.089 4.731 4.640 0.004 0.000 0.239 530 D C -1.782 174.250 176.300 -0.447 0.000 1.136 530 D CA -0.399 53.410 54.000 -0.319 0.000 0.879 530 D CB 0.207 40.994 40.800 -0.022 0.000 1.195 530 D HN 0.290 nan 8.370 nan 0.000 0.443 531 P HA 0.097 nan 4.420 nan 0.000 0.270 531 P C -0.611 176.425 177.300 -0.440 0.000 1.223 531 P CA -0.057 62.589 63.100 -0.757 0.000 0.785 531 P CB 1.138 31.892 31.700 -1.576 0.000 0.923 532 E N 0.282 120.286 120.200 -0.326 0.000 2.317 532 E HA 0.451 4.804 4.350 0.004 0.000 0.270 532 E C -0.654 175.667 176.600 -0.465 0.000 0.885 532 E CA -0.937 55.250 56.400 -0.354 0.000 0.760 532 E CB 1.783 31.288 29.700 -0.324 0.000 1.227 532 E HN 0.341 nan 8.360 nan 0.000 0.434 533 L N 2.353 123.201 121.223 -0.626 0.000 2.375 533 L HA 0.530 4.872 4.340 0.004 0.000 0.271 533 L C -0.874 175.376 176.870 -1.035 0.000 1.107 533 L CA -0.196 54.306 54.840 -0.562 0.000 0.806 533 L CB 0.313 42.175 42.059 -0.329 0.000 1.146 533 L HN 0.460 nan 8.230 nan 0.000 0.447 534 F N 0.246 120.000 119.950 -0.326 0.000 2.628 534 F HA 0.299 4.828 4.527 0.004 0.000 0.309 534 F C -0.320 175.291 175.800 -0.315 0.000 1.108 534 F CA -0.681 56.993 58.000 -0.544 0.000 0.971 534 F CB 1.727 40.087 39.000 -1.066 0.000 1.279 534 F HN 0.324 nan 8.300 nan 0.000 0.441 535 Q N 3.672 123.434 119.800 -0.065 0.000 2.314 535 Q HA 0.541 4.883 4.340 0.004 0.000 0.259 535 Q C -0.772 175.378 176.000 0.250 0.000 0.951 535 Q CA -0.547 55.309 55.803 0.088 0.000 0.909 535 Q CB 1.162 29.968 28.738 0.112 0.000 1.236 535 Q HN 0.719 nan 8.270 nan 0.000 0.444 536 I N 6.124 126.853 120.570 0.265 0.000 2.710 536 I HA 0.053 4.225 4.170 0.004 0.000 0.286 536 I C -1.926 174.313 176.117 0.204 0.000 1.181 536 I CA -1.751 59.722 61.300 0.289 0.000 1.430 536 I CB 0.404 38.480 38.000 0.126 0.000 1.367 536 I HN 0.465 nan 8.210 nan 0.000 0.577 537 P HA 0.025 nan 4.420 nan 0.000 0.261 537 P C -1.991 175.362 177.300 0.089 0.000 1.203 537 P CA -0.720 62.458 63.100 0.130 0.000 0.767 537 P CB 0.190 31.944 31.700 0.089 0.000 0.785 538 P HA -0.254 nan 4.420 nan 0.000 0.216 538 P C 1.349 178.685 177.300 0.060 0.000 1.154 538 P CA 1.475 64.624 63.100 0.081 0.000 0.865 538 P CB -0.235 31.517 31.700 0.087 0.000 0.789 539 E N -0.739 119.493 120.200 0.052 0.000 2.510 539 E HA -0.136 4.216 4.350 0.004 0.000 0.202 539 E C 1.290 177.906 176.600 0.026 0.000 1.072 539 E CA 0.955 57.377 56.400 0.036 0.000 0.883 539 E CB -0.749 28.970 29.700 0.032 0.000 0.818 539 E HN 0.241 nan 8.360 nan 0.000 0.548 540 L N 0.508 121.748 121.223 0.028 0.000 2.515 540 L HA 0.123 4.465 4.340 0.004 0.000 0.223 540 L C 0.603 177.484 176.870 0.017 0.000 1.079 540 L CA 0.306 55.155 54.840 0.015 0.000 0.857 540 L CB 0.696 42.756 42.059 0.001 0.000 1.050 540 L HN -0.128 nan 8.230 nan 0.000 0.476 541 V N 1.986 121.915 119.914 0.025 0.000 2.338 541 V HA 0.144 4.266 4.120 0.004 0.000 0.255 541 V C 0.064 176.183 176.094 0.041 0.000 1.082 541 V CA -0.641 61.674 62.300 0.025 0.000 0.951 541 V CB 0.710 32.547 31.823 0.023 0.000 1.102 541 V HN 0.021 nan 8.190 nan 0.000 0.489 542 L N 6.088 127.336 121.223 0.041 0.000 2.367 542 L HA 0.418 4.760 4.340 0.004 0.000 0.275 542 L C 0.185 177.080 176.870 0.042 0.000 1.129 542 L CA 0.791 55.648 54.840 0.027 0.000 0.839 542 L CB 0.351 42.419 42.059 0.015 0.000 1.133 542 L HN 0.656 nan 8.230 nan 0.000 0.453 543 E N 3.380 123.585 120.200 0.008 0.000 2.369 543 E HA 0.619 4.972 4.350 0.004 0.000 0.270 543 E C -1.531 175.009 176.600 -0.100 0.000 0.909 543 E CA -1.024 55.381 56.400 0.008 0.000 0.775 543 E CB 2.528 32.272 29.700 0.072 0.000 1.270 543 E HN 0.358 nan 8.360 nan 0.000 0.445 544 V N 2.872 122.701 119.914 -0.141 0.000 2.443 544 V HA 0.327 4.449 4.120 0.004 0.000 0.293 544 V C -2.348 173.703 176.094 -0.072 0.000 1.021 544 V CA -1.821 60.346 62.300 -0.222 0.000 0.848 544 V CB 1.583 33.041 31.823 -0.609 0.000 0.998 544 V HN 0.541 nan 8.190 nan 0.000 0.424 545 P HA 0.313 nan 4.420 nan 0.000 0.276 545 P C -0.946 176.384 177.300 0.051 0.000 1.230 545 P CA -0.205 62.895 63.100 -0.000 0.000 0.776 545 P CB 1.259 32.961 31.700 0.002 0.000 0.888 546 I N 4.490 125.137 120.570 0.128 0.000 2.304 546 I HA 0.328 4.501 4.170 0.004 0.000 0.291 546 I C 1.154 177.433 176.117 0.271 0.000 1.018 546 I CA -0.388 61.035 61.300 0.204 0.000 1.260 546 I CB 0.189 38.392 38.000 0.338 0.000 1.390 546 I HN 0.432 nan 8.210 nan 0.000 0.475 547 R N 5.101 125.695 120.500 0.157 0.000 2.854 547 R HA 0.507 4.850 4.340 0.004 0.000 0.271 547 R C -1.055 175.245 176.300 -0.001 0.000 0.994 547 R CA -0.686 55.523 56.100 0.182 0.000 0.945 547 R CB 2.090 32.499 30.300 0.182 0.000 1.194 547 R HN 0.557 nan 8.270 nan 0.000 0.476 548 H N 2.623 121.561 119.070 -0.218 0.000 2.463 548 H HA 0.261 4.820 4.556 0.004 0.000 0.332 548 H C -1.655 173.431 175.328 -0.404 0.000 1.127 548 H CA -2.034 53.745 56.048 -0.447 0.000 1.238 548 H CB 2.230 31.640 29.762 -0.586 0.000 1.478 548 H HN 0.367 nan 8.280 nan 0.000 0.499 549 P HA -0.099 nan 4.420 nan 0.000 0.222 549 P C 0.293 177.391 177.300 -0.337 0.000 1.147 549 P CA 1.370 63.877 63.100 -0.989 0.000 0.790 549 P CB 0.715 31.593 31.700 -1.370 0.000 0.780 550 K N -1.918 118.460 120.400 -0.037 0.000 2.474 550 K HA 0.194 4.517 4.320 0.004 0.000 0.202 550 K C 0.732 177.380 176.600 0.080 0.000 1.248 550 K CA -0.038 56.223 56.287 -0.042 0.000 0.946 550 K CB 0.361 32.772 32.500 -0.148 0.000 1.102 550 K HN 0.118 nan 8.250 nan 0.000 0.541 551 F N 2.707 122.541 119.950 -0.194 0.000 2.423 551 F HA 0.086 4.616 4.527 0.004 0.000 0.356 551 F C 0.672 176.223 175.800 -0.416 0.000 1.170 551 F CA -0.651 57.031 58.000 -0.530 0.000 1.163 551 F CB 0.596 38.862 39.000 -1.222 0.000 1.318 551 F HN 0.028 nan 8.300 nan 0.000 0.569 552 D N 3.323 123.753 120.400 0.050 0.000 2.392 552 D HA -0.120 4.522 4.640 0.004 0.000 0.228 552 D C 1.562 177.943 176.300 0.135 0.000 1.003 552 D CA 0.842 54.899 54.000 0.095 0.000 0.917 552 D CB 0.170 41.052 40.800 0.136 0.000 0.890 552 D HN 0.618 nan 8.370 nan 0.000 0.532 553 W N -1.298 120.102 121.300 0.167 0.000 3.211 553 W HA 0.157 4.820 4.660 0.004 0.000 0.292 553 W C 0.949 177.538 176.519 0.116 0.000 1.268 553 W CA -0.536 56.862 57.345 0.088 0.000 1.702 553 W CB -1.054 28.401 29.460 -0.009 0.000 1.092 553 W HN -0.086 nan 8.180 nan 0.000 0.643 554 F N 3.875 123.573 119.950 -0.419 0.000 2.102 554 F HA -0.206 4.323 4.527 0.004 0.000 0.298 554 F C 2.742 178.535 175.800 -0.010 0.000 1.105 554 F CA 3.203 61.013 58.000 -0.317 0.000 1.239 554 F CB -0.101 38.692 39.000 -0.345 0.000 0.991 554 F HN -0.168 nan 8.300 nan 0.000 0.474 555 K N -0.432 120.115 120.400 0.244 0.000 2.160 555 K HA -0.213 4.110 4.320 0.004 0.000 0.206 555 K C 1.242 177.921 176.600 0.132 0.000 1.047 555 K CA 2.044 58.448 56.287 0.195 0.000 0.930 555 K CB -0.642 31.951 32.500 0.154 0.000 0.720 555 K HN 0.203 nan 8.250 nan 0.000 0.450 556 D N 0.979 121.458 120.400 0.132 0.000 2.371 556 D HA -0.031 4.612 4.640 0.004 0.000 0.221 556 D C 1.639 177.988 176.300 0.082 0.000 0.986 556 D CA 0.571 54.639 54.000 0.114 0.000 0.899 556 D CB 0.096 40.979 40.800 0.140 0.000 0.902 556 D HN 0.296 nan 8.370 nan 0.000 0.530 557 L N -0.052 121.190 121.223 0.032 0.000 2.465 557 L HA 0.023 4.365 4.340 0.004 0.000 0.224 557 L C 1.466 178.354 176.870 0.030 0.000 1.145 557 L CA 0.447 55.267 54.840 -0.034 0.000 0.834 557 L CB -0.283 41.611 42.059 -0.274 0.000 0.944 557 L HN 0.094 nan 8.230 nan 0.000 0.451 558 G N 0.773 109.616 108.800 0.072 0.000 2.221 558 G HA2 -0.285 3.677 3.960 0.004 0.000 0.265 558 G HA3 -0.285 3.677 3.960 0.004 0.000 0.265 558 G C 0.082 175.085 174.900 0.172 0.000 1.041 558 G CA 0.018 45.196 45.100 0.129 0.000 0.807 558 G HN 0.251 nan 8.290 nan 0.000 0.502 559 L N -0.580 120.687 121.223 0.073 0.000 2.379 559 L HA 0.807 5.150 4.340 0.004 0.000 0.269 559 L C 0.612 177.411 176.870 -0.119 0.000 1.084 559 L CA -0.413 54.411 54.840 -0.027 0.000 0.802 559 L CB 1.673 43.681 42.059 -0.085 0.000 1.175 559 L HN 0.527 nan 8.230 nan 0.000 0.448 560 K N 0.949 121.135 120.400 -0.357 0.000 2.642 560 K HA 0.431 4.754 4.320 0.004 0.000 0.290 560 K C -2.134 174.438 176.600 -0.046 0.000 1.006 560 K CA -1.063 55.109 56.287 -0.191 0.000 0.869 560 K CB 1.815 34.138 32.500 -0.294 0.000 1.499 560 K HN 0.591 nan 8.250 nan 0.000 0.403 561 W N 2.161 123.423 121.300 -0.063 0.000 3.075 561 W HA 0.390 5.053 4.660 0.004 0.000 0.334 561 W C -1.259 175.336 176.519 0.127 0.000 1.243 561 W CA -0.873 56.513 57.345 0.068 0.000 1.170 561 W CB 1.647 31.021 29.460 -0.142 0.000 1.452 561 W HN 0.703 nan 8.180 nan 0.000 0.572 562 Y N 0.282 120.506 120.300 -0.127 0.000 2.301 562 Y HA 0.556 5.108 4.550 0.004 0.000 0.328 562 Y C 0.978 177.067 175.900 0.316 0.000 1.242 562 Y CA 0.055 58.142 58.100 -0.022 0.000 1.323 562 Y CB 0.345 38.645 38.460 -0.266 0.000 1.266 562 Y HN 0.425 nan 8.280 nan 0.000 0.527 563 G N 1.599 110.624 108.800 0.374 0.000 2.551 563 G HA2 0.019 3.981 3.960 0.004 0.000 0.216 563 G HA3 0.019 3.981 3.960 0.004 0.000 0.216 563 G C -0.332 174.904 174.900 0.560 0.000 1.137 563 G CA 0.012 45.389 45.100 0.462 0.000 0.798 563 G HN 0.544 nan 8.290 nan 0.000 0.536 564 L N 2.498 124.002 121.223 0.469 0.000 2.276 564 L HA 0.495 4.838 4.340 0.004 0.000 0.286 564 L C -2.378 174.624 176.870 0.220 0.000 1.024 564 L CA -2.678 52.337 54.840 0.291 0.000 0.826 564 L CB 1.716 43.873 42.059 0.164 0.000 1.211 564 L HN -0.192 nan 8.230 nan 0.000 0.422 565 P HA 0.343 nan 4.420 nan 0.000 0.292 565 P C -1.397 175.787 177.300 -0.192 0.000 1.326 565 P CA -0.349 62.597 63.100 -0.257 0.000 0.787 565 P CB 1.439 32.597 31.700 -0.903 0.000 0.903 566 A N 4.569 127.273 122.820 -0.194 0.000 2.545 566 A HA 0.379 4.701 4.320 0.004 0.000 0.300 566 A C -0.172 177.165 177.584 -0.412 0.000 1.252 566 A CA -0.646 51.214 52.037 -0.295 0.000 0.753 566 A CB 0.621 19.452 19.000 -0.282 0.000 1.144 566 A HN 0.298 nan 8.150 nan 0.000 0.457 567 V N 2.634 122.172 119.914 -0.626 0.000 2.599 567 V HA 0.188 4.310 4.120 0.004 0.000 0.300 567 V C 1.299 176.947 176.094 -0.744 0.000 1.034 567 V CA 1.460 63.324 62.300 -0.727 0.000 1.115 567 V CB 1.057 32.270 31.823 -1.016 0.000 0.934 567 V HN 1.116 nan 8.190 nan 0.000 0.485 568 S N 1.416 116.864 115.700 -0.419 0.000 2.787 568 S HA 0.073 4.545 4.470 0.004 0.000 0.255 568 S C 0.716 175.234 174.600 -0.136 0.000 1.051 568 S CA -0.037 58.007 58.200 -0.261 0.000 1.124 568 S CB -0.072 63.019 63.200 -0.182 0.000 1.104 568 S HN 0.815 nan 8.310 nan 0.000 0.623 569 N N 1.026 119.643 118.700 -0.139 0.000 2.204 569 N HA 0.329 5.071 4.740 0.004 0.000 0.219 569 N C -0.018 175.482 175.510 -0.018 0.000 1.151 569 N CA -0.333 52.674 53.050 -0.072 0.000 0.867 569 N CB -0.235 38.202 38.487 -0.083 0.000 1.043 569 N HN 0.376 nan 8.380 nan 0.000 0.516 570 M N 0.241 119.839 119.600 -0.003 0.000 2.368 570 M HA 0.332 4.814 4.480 0.004 0.000 0.311 570 M C -0.784 175.613 176.300 0.162 0.000 1.168 570 M CA -1.062 54.283 55.300 0.076 0.000 1.044 570 M CB 1.422 34.087 32.600 0.107 0.000 1.506 570 M HN -0.003 nan 8.290 nan 0.000 0.475 571 L N 2.538 123.856 121.223 0.159 0.000 2.322 571 L HA 0.579 4.921 4.340 0.004 0.000 0.281 571 L C -1.503 175.484 176.870 0.194 0.000 1.014 571 L CA -0.764 54.174 54.840 0.163 0.000 0.815 571 L CB 1.431 43.538 42.059 0.080 0.000 1.247 571 L HN 0.585 nan 8.230 nan 0.000 0.421 572 L N 4.711 126.055 121.223 0.202 0.000 2.272 572 L HA 0.513 4.855 4.340 0.004 0.000 0.289 572 L C -0.433 176.463 176.870 0.042 0.000 1.032 572 L CA 0.214 55.070 54.840 0.026 0.000 0.810 572 L CB 1.007 43.084 42.059 0.029 0.000 1.205 572 L HN 0.785 nan 8.230 nan 0.000 0.422 573 E N 5.899 126.036 120.200 -0.106 0.000 2.133 573 E HA 0.462 4.814 4.350 0.004 0.000 0.274 573 E C -1.411 175.099 176.600 -0.149 0.000 0.930 573 E CA -0.483 55.872 56.400 -0.074 0.000 0.770 573 E CB 1.053 30.703 29.700 -0.085 0.000 1.104 573 E HN 0.685 nan 8.360 nan 0.000 0.403 574 I N 3.074 123.562 120.570 -0.136 0.000 2.439 574 I HA 0.276 4.449 4.170 0.004 0.000 0.285 574 I C 0.722 176.552 176.117 -0.477 0.000 1.021 574 I CA -0.698 60.364 61.300 -0.396 0.000 1.091 574 I CB 1.950 39.705 38.000 -0.408 0.000 1.242 574 I HN 0.847 nan 8.210 nan 0.000 0.439 575 G N 4.348 112.810 108.800 -0.562 0.000 2.390 575 G HA2 -0.117 3.845 3.960 0.004 0.000 0.299 575 G HA3 -0.117 3.845 3.960 0.004 0.000 0.299 575 G C 1.042 175.968 174.900 0.043 0.000 1.002 575 G CA 0.894 45.896 45.100 -0.163 0.000 0.979 575 G HN 1.495 nan 8.290 nan 0.000 0.513 576 G N -1.771 107.017 108.800 -0.020 0.000 2.299 576 G HA2 -0.254 3.708 3.960 0.004 0.000 0.237 576 G HA3 -0.254 3.708 3.960 0.004 0.000 0.237 576 G C 0.644 175.502 174.900 -0.069 0.000 1.027 576 G CA 0.407 45.512 45.100 0.008 0.000 0.619 576 G HN 1.314 nan 8.290 nan 0.000 0.513 577 L N 1.102 122.230 121.223 -0.160 0.000 2.439 577 L HA 0.505 4.847 4.340 0.004 0.000 0.269 577 L C 0.374 177.054 176.870 -0.317 0.000 1.179 577 L CA 0.019 54.660 54.840 -0.331 0.000 0.828 577 L CB 0.618 42.380 42.059 -0.495 0.000 1.106 577 L HN 0.247 nan 8.230 nan 0.000 0.467 578 E N 2.585 122.524 120.200 -0.435 0.000 2.185 578 E HA 0.347 4.699 4.350 0.004 0.000 0.261 578 E C -1.482 174.865 176.600 -0.422 0.000 0.879 578 E CA -0.372 55.858 56.400 -0.282 0.000 0.756 578 E CB 1.497 31.108 29.700 -0.148 0.000 1.152 578 E HN 0.276 nan 8.360 nan 0.000 0.416 579 F N 1.962 121.887 119.950 -0.043 0.000 2.291 579 F HA 0.099 4.628 4.527 0.004 0.000 0.368 579 F C 1.526 177.361 175.800 0.059 0.000 1.085 579 F CA -0.558 57.441 58.000 -0.002 0.000 1.165 579 F CB 1.013 39.997 39.000 -0.027 0.000 1.429 579 F HN 0.409 nan 8.300 nan 0.000 0.503 580 S N 0.986 116.791 115.700 0.175 0.000 2.500 580 S HA 0.133 4.606 4.470 0.004 0.000 0.239 580 S C 0.832 175.555 174.600 0.205 0.000 0.989 580 S CA 0.377 58.671 58.200 0.158 0.000 0.951 580 S CB -0.059 63.209 63.200 0.113 0.000 0.759 580 S HN 0.488 nan 8.310 nan 0.000 0.523 581 A N 0.806 123.802 122.820 0.293 0.000 2.410 581 A HA 0.589 4.911 4.320 0.004 0.000 0.289 581 A C -0.086 177.727 177.584 0.383 0.000 1.200 581 A CA -0.627 51.620 52.037 0.349 0.000 0.751 581 A CB 0.344 19.603 19.000 0.432 0.000 1.161 581 A HN 0.978 nan 8.150 nan 0.000 0.459 582 C N 0.624 120.095 119.300 0.285 0.000 3.181 582 C HA 0.434 4.897 4.460 0.004 0.000 0.216 582 C C -2.644 172.479 174.990 0.222 0.000 1.834 582 C CA -1.773 57.386 59.018 0.235 0.000 1.208 582 C CB -0.431 27.488 27.740 0.297 0.000 2.103 582 C HN 0.577 nan 8.230 nan 0.000 0.579 583 P HA 0.188 nan 4.420 nan 0.000 0.261 583 P C -0.625 176.704 177.300 0.048 0.000 1.173 583 P CA 1.234 64.288 63.100 -0.076 0.000 0.760 583 P CB 0.244 31.888 31.700 -0.094 0.000 0.783 584 F N -0.012 119.876 119.950 -0.102 0.000 2.578 584 F HA 0.714 5.244 4.527 0.004 0.000 0.311 584 F C -0.603 175.096 175.800 -0.168 0.000 1.094 584 F CA -1.202 56.743 58.000 -0.092 0.000 0.923 584 F CB 1.533 40.357 39.000 -0.294 0.000 1.230 584 F HN 0.362 nan 8.300 nan 0.000 0.450 585 S N 0.854 116.631 115.700 0.127 0.000 2.599 585 S HA 0.998 5.470 4.470 0.004 0.000 0.287 585 S C -0.558 174.011 174.600 -0.052 0.000 1.105 585 S CA -0.200 58.002 58.200 0.003 0.000 0.899 585 S CB 1.686 64.935 63.200 0.082 0.000 1.100 585 S HN 1.411 nan 8.310 nan 0.000 0.482 586 G N -0.221 108.506 108.800 -0.121 0.000 3.418 586 G HA2 0.694 4.656 3.960 0.004 0.000 0.179 586 G HA3 0.694 4.656 3.960 0.004 0.000 0.179 586 G C -1.631 173.306 174.900 0.062 0.000 1.212 586 G CA -0.234 44.746 45.100 -0.201 0.000 0.935 586 G HN 1.169 nan 8.290 nan 0.000 0.716 587 W N -1.282 120.004 121.300 -0.023 0.000 3.118 587 W HA 0.789 5.451 4.660 0.004 0.000 0.328 587 W C -1.673 174.842 176.519 -0.007 0.000 1.239 587 W CA -2.262 55.092 57.345 0.015 0.000 1.176 587 W CB 0.331 29.846 29.460 0.092 0.000 1.433 587 W HN 0.463 nan 8.180 nan 0.000 0.562 588 Y N 2.721 123.201 120.300 0.301 0.000 2.336 588 Y HA 0.294 4.847 4.550 0.004 0.000 0.331 588 Y C 0.929 176.873 175.900 0.073 0.000 1.211 588 Y CA -0.577 57.573 58.100 0.084 0.000 1.346 588 Y CB 1.240 39.643 38.460 -0.095 0.000 1.271 588 Y HN 0.438 nan 8.280 nan 0.000 0.538 589 M N 2.528 122.258 119.600 0.217 0.000 2.180 589 M HA 0.324 4.806 4.480 0.004 0.000 0.350 589 M C 1.121 177.402 176.300 -0.032 0.000 1.125 589 M CA -0.057 55.304 55.300 0.101 0.000 1.031 589 M CB 1.205 33.846 32.600 0.068 0.000 1.623 589 M HN 0.897 nan 8.290 nan 0.000 0.451 590 G N 1.790 110.532 108.800 -0.096 0.000 2.606 590 G HA2 -0.347 3.615 3.960 0.004 0.000 0.221 590 G HA3 -0.347 3.615 3.960 0.004 0.000 0.221 590 G C 1.150 175.891 174.900 -0.265 0.000 1.152 590 G CA 1.903 46.868 45.100 -0.224 0.000 0.765 590 G HN 0.889 nan 8.290 nan 0.000 0.595 591 T N -0.918 113.521 114.554 -0.192 0.000 2.897 591 T HA -0.037 4.315 4.350 0.004 0.000 0.271 591 T C 1.918 176.451 174.700 -0.277 0.000 1.084 591 T CA 1.673 63.619 62.100 -0.258 0.000 1.123 591 T CB -0.274 68.412 68.868 -0.302 0.000 0.865 591 T HN 0.567 nan 8.240 nan 0.000 0.496 592 E N 0.843 120.890 120.200 -0.254 0.000 2.110 592 E HA -0.011 4.341 4.350 0.004 0.000 0.193 592 E C 2.035 178.349 176.600 -0.478 0.000 0.988 592 E CA 1.300 57.556 56.400 -0.241 0.000 0.804 592 E CB -0.233 29.460 29.700 -0.011 0.000 0.745 592 E HN 0.619 nan 8.360 nan 0.000 0.458 593 I N 0.050 120.167 120.570 -0.755 0.000 2.512 593 I HA 0.002 4.174 4.170 0.004 0.000 0.247 593 I C 2.588 178.141 176.117 -0.940 0.000 1.094 593 I CA 0.726 61.294 61.300 -1.219 0.000 1.427 593 I CB -0.513 36.567 38.000 -1.533 0.000 1.149 593 I HN 0.076 nan 8.210 nan 0.000 0.438 594 G N 0.902 109.357 108.800 -0.574 0.000 2.422 594 G HA2 -0.135 3.827 3.960 0.004 0.000 0.218 594 G HA3 -0.135 3.827 3.960 0.004 0.000 0.218 594 G C 1.585 176.407 174.900 -0.130 0.000 1.146 594 G CA 1.148 46.101 45.100 -0.246 0.000 0.769 594 G HN 0.233 nan 8.290 nan 0.000 0.547 595 V N -0.127 119.666 119.914 -0.202 0.000 2.521 595 V HA 0.108 4.230 4.120 0.004 0.000 0.239 595 V C 2.743 178.764 176.094 -0.121 0.000 1.053 595 V CA 0.819 63.035 62.300 -0.141 0.000 1.073 595 V CB -0.171 31.542 31.823 -0.184 0.000 0.746 595 V HN 0.105 nan 8.190 nan 0.000 0.476 596 R N 0.654 121.047 120.500 -0.178 0.000 2.048 596 R HA -0.004 4.338 4.340 0.004 0.000 0.224 596 R C 1.959 178.200 176.300 -0.098 0.000 1.163 596 R CA 1.411 57.432 56.100 -0.132 0.000 0.956 596 R CB -1.143 29.067 30.300 -0.150 0.000 0.849 596 R HN 0.433 nan 8.270 nan 0.000 0.435 597 D N 0.177 120.425 120.400 -0.254 0.000 2.149 597 D HA -0.152 4.491 4.640 0.004 0.000 0.198 597 D C 1.968 178.270 176.300 0.004 0.000 0.990 597 D CA 1.298 55.140 54.000 -0.263 0.000 0.839 597 D CB -0.140 40.073 40.800 -0.978 0.000 0.948 597 D HN 0.379 nan 8.370 nan 0.000 0.460 598 Y N -0.685 119.520 120.300 -0.158 0.000 2.389 598 Y HA 0.010 4.563 4.550 0.004 0.000 0.292 598 Y C 2.283 178.231 175.900 0.079 0.000 1.117 598 Y CA 0.108 58.205 58.100 -0.006 0.000 1.195 598 Y CB 0.417 38.843 38.460 -0.057 0.000 1.076 598 Y HN -0.005 nan 8.280 nan 0.000 0.548 599 C N -0.509 118.902 119.300 0.185 0.000 2.926 599 C HA 0.146 4.609 4.460 0.004 0.000 0.272 599 C C 0.325 175.362 174.990 0.077 0.000 1.249 599 C CA -0.690 58.401 59.018 0.121 0.000 1.691 599 C CB -0.851 26.933 27.740 0.072 0.000 1.983 599 C HN 0.253 nan 8.230 nan 0.000 0.615 600 D N 1.719 122.161 120.400 0.069 0.000 2.423 600 D HA 0.016 4.659 4.640 0.004 0.000 0.238 600 D C 1.053 177.396 176.300 0.072 0.000 1.142 600 D CA 0.403 54.431 54.000 0.047 0.000 0.884 600 D CB 0.498 41.325 40.800 0.046 0.000 1.199 600 D HN 0.189 nan 8.370 nan 0.000 0.438 601 N N 0.083 118.814 118.700 0.051 0.000 2.244 601 N HA -0.100 4.643 4.740 0.004 0.000 0.183 601 N C 0.831 176.378 175.510 0.062 0.000 1.016 601 N CA 0.629 53.714 53.050 0.058 0.000 0.866 601 N CB 0.074 38.588 38.487 0.044 0.000 0.980 601 N HN 0.143 nan 8.380 nan 0.000 0.430 602 S N 0.554 116.290 115.700 0.060 0.000 2.710 602 S HA 0.201 4.673 4.470 0.004 0.000 0.224 602 S C 0.817 175.465 174.600 0.080 0.000 0.948 602 S CA -0.058 58.178 58.200 0.060 0.000 0.949 602 S CB 0.555 63.787 63.200 0.054 0.000 0.778 602 S HN 0.175 nan 8.310 nan 0.000 0.498 603 R N -0.393 120.174 120.500 0.112 0.000 3.066 603 R HA 0.364 4.707 4.340 0.004 0.000 0.143 603 R C 0.608 177.004 176.300 0.160 0.000 1.187 603 R CA -0.589 55.621 56.100 0.183 0.000 0.722 603 R CB -0.945 29.516 30.300 0.270 0.000 1.366 603 R HN 0.137 nan 8.270 nan 0.000 0.421 604 Y N 1.481 121.911 120.300 0.217 0.000 2.497 604 Y HA -0.084 4.468 4.550 0.004 0.000 0.292 604 Y C 0.584 176.564 175.900 0.134 0.000 1.137 604 Y CA 0.905 59.128 58.100 0.205 0.000 1.285 604 Y CB -0.524 38.130 38.460 0.322 0.000 0.991 604 Y HN 0.517 nan 8.280 nan 0.000 0.556 605 N N 0.615 119.462 118.700 0.245 0.000 2.650 605 N HA -0.226 4.517 4.740 0.004 0.000 0.272 605 N C 0.327 175.930 175.510 0.154 0.000 1.058 605 N CA 0.766 53.914 53.050 0.164 0.000 0.765 605 N CB -1.122 37.431 38.487 0.110 0.000 0.902 605 N HN 0.628 nan 8.380 nan 0.000 0.551 606 I N -2.320 118.347 120.570 0.163 0.000 3.883 606 I HA 0.115 4.287 4.170 0.004 0.000 0.326 606 I C 1.535 177.737 176.117 0.141 0.000 1.283 606 I CA -0.440 60.931 61.300 0.118 0.000 1.161 606 I CB -0.085 37.941 38.000 0.042 0.000 1.012 606 I HN 0.216 nan 8.210 nan 0.000 0.421 607 L N 1.383 122.711 121.223 0.175 0.000 1.978 607 L HA -0.227 4.115 4.340 0.004 0.000 0.218 607 L C 2.700 179.771 176.870 0.335 0.000 1.075 607 L CA 2.089 57.074 54.840 0.241 0.000 0.767 607 L CB -0.690 41.486 42.059 0.195 0.000 0.890 607 L HN 0.348 nan 8.230 nan 0.000 0.434 608 E N -0.378 120.011 120.200 0.316 0.000 2.070 608 E HA -0.315 4.037 4.350 0.004 0.000 0.197 608 E C 2.117 178.753 176.600 0.060 0.000 1.004 608 E CA 1.668 58.179 56.400 0.186 0.000 0.805 608 E CB -0.177 29.579 29.700 0.094 0.000 0.744 608 E HN 0.472 nan 8.360 nan 0.000 0.451 609 E N 0.493 120.725 120.200 0.054 0.000 2.153 609 E HA -0.157 4.196 4.350 0.004 0.000 0.194 609 E C 2.088 178.691 176.600 0.005 0.000 0.988 609 E CA 0.798 57.197 56.400 -0.002 0.000 0.811 609 E CB 0.258 29.959 29.700 0.002 0.000 0.746 609 E HN 0.057 nan 8.360 nan 0.000 0.466 610 V N 0.822 120.797 119.914 0.102 0.000 2.453 610 V HA -0.181 3.941 4.120 0.004 0.000 0.247 610 V C 2.310 178.511 176.094 0.178 0.000 1.048 610 V CA 1.533 63.959 62.300 0.211 0.000 1.049 610 V CB -0.403 31.593 31.823 0.288 0.000 0.672 610 V HN 0.365 nan 8.190 nan 0.000 0.457 611 A N 0.053 122.975 122.820 0.169 0.000 1.855 611 A HA -0.208 4.115 4.320 0.004 0.000 0.215 611 A C 2.265 179.799 177.584 -0.084 0.000 1.191 611 A CA 1.866 53.987 52.037 0.139 0.000 0.613 611 A CB -0.462 18.702 19.000 0.272 0.000 0.829 611 A HN 0.493 nan 8.150 nan 0.000 0.442 612 K N -0.045 120.260 120.400 -0.159 0.000 2.034 612 K HA -0.221 4.101 4.320 0.004 0.000 0.214 612 K C 2.062 178.460 176.600 -0.336 0.000 1.051 612 K CA 2.065 58.210 56.287 -0.237 0.000 0.931 612 K CB -0.266 32.108 32.500 -0.209 0.000 0.715 612 K HN 0.402 nan 8.250 nan 0.000 0.446 613 K N 0.235 120.349 120.400 -0.476 0.000 2.209 613 K HA -0.053 4.270 4.320 0.004 0.000 0.204 613 K C 1.972 177.955 176.600 -1.027 0.000 1.048 613 K CA 1.102 56.845 56.287 -0.907 0.000 0.940 613 K CB -0.019 31.620 32.500 -1.436 0.000 0.729 613 K HN 0.206 nan 8.250 nan 0.000 0.451 614 M N 0.376 119.616 119.600 -0.599 0.000 2.562 614 M HA -0.064 4.418 4.480 0.004 0.000 0.257 614 M C -0.330 175.826 176.300 -0.241 0.000 1.099 614 M CA 0.509 55.604 55.300 -0.341 0.000 1.099 614 M CB -0.200 32.406 32.600 0.010 0.000 1.427 614 M HN 0.081 nan 8.290 nan 0.000 0.489 615 D N 1.789 122.034 120.400 -0.257 0.000 3.133 615 D HA -0.152 4.490 4.640 0.004 0.000 0.239 615 D C -1.320 174.918 176.300 -0.103 0.000 1.136 615 D CA 0.444 54.333 54.000 -0.186 0.000 0.898 615 D CB -0.740 39.951 40.800 -0.181 0.000 0.959 615 D HN 0.267 nan 8.370 nan 0.000 0.415 616 L N 1.055 122.225 121.223 -0.088 0.000 2.330 616 L HA 0.416 4.758 4.340 0.004 0.000 0.271 616 L C 0.659 177.478 176.870 -0.085 0.000 1.013 616 L CA -1.153 53.676 54.840 -0.018 0.000 0.816 616 L CB 1.404 43.523 42.059 0.100 0.000 1.287 616 L HN 0.100 nan 8.230 nan 0.000 0.435 617 D N 2.762 123.146 120.400 -0.028 0.000 2.398 617 D HA 0.065 4.708 4.640 0.004 0.000 0.250 617 D C 0.463 176.682 176.300 -0.135 0.000 1.287 617 D CA 0.269 54.233 54.000 -0.060 0.000 0.992 617 D CB 0.670 41.474 40.800 0.008 0.000 1.071 617 D HN 0.395 nan 8.370 nan 0.000 0.514 618 M N 2.537 121.912 119.600 -0.376 0.000 2.505 618 M HA 0.125 4.608 4.480 0.004 0.000 0.230 618 M C 1.723 177.804 176.300 -0.366 0.000 1.153 618 M CA -0.074 54.743 55.300 -0.805 0.000 0.997 618 M CB 0.400 32.317 32.600 -1.139 0.000 1.606 618 M HN 0.156 nan 8.290 nan 0.000 0.481 619 R N 1.752 122.158 120.500 -0.156 0.000 2.090 619 R HA -0.029 4.313 4.340 0.004 0.000 0.228 619 R C 0.290 176.605 176.300 0.024 0.000 1.110 619 R CA 0.920 56.983 56.100 -0.062 0.000 0.973 619 R CB -0.098 30.177 30.300 -0.041 0.000 0.869 619 R HN 0.344 nan 8.270 nan 0.000 0.440 620 K N -0.345 120.108 120.400 0.088 0.000 2.482 620 K HA 0.236 4.559 4.320 0.004 0.000 0.251 620 K C 0.352 177.101 176.600 0.249 0.000 0.936 620 K CA -0.435 55.936 56.287 0.140 0.000 0.791 620 K CB 1.953 34.506 32.500 0.088 0.000 1.213 620 K HN -0.144 nan 8.250 nan 0.000 0.428 621 T N -1.280 113.415 114.554 0.235 0.000 2.737 621 T HA -0.251 4.101 4.350 0.004 0.000 0.269 621 T C 1.823 176.583 174.700 0.099 0.000 1.040 621 T CA 1.861 64.068 62.100 0.179 0.000 1.142 621 T CB -0.667 68.246 68.868 0.074 0.000 0.861 621 T HN 0.685 nan 8.240 nan 0.000 0.456 622 S N 1.958 117.710 115.700 0.088 0.000 2.571 622 S HA -0.073 4.400 4.470 0.004 0.000 0.245 622 S C 1.996 176.641 174.600 0.075 0.000 0.976 622 S CA 0.852 59.087 58.200 0.060 0.000 0.954 622 S CB -0.962 62.268 63.200 0.050 0.000 0.756 622 S HN 0.822 nan 8.310 nan 0.000 0.535 623 S N 1.357 117.133 115.700 0.127 0.000 2.524 623 S HA 0.286 4.759 4.470 0.004 0.000 0.216 623 S C 0.878 175.555 174.600 0.128 0.000 0.987 623 S CA 0.039 58.321 58.200 0.137 0.000 0.909 623 S CB -0.856 62.457 63.200 0.189 0.000 0.781 623 S HN 0.635 nan 8.310 nan 0.000 0.521 624 L N 1.270 122.542 121.223 0.081 0.000 3.608 624 L HA -0.156 4.186 4.340 0.004 0.000 0.422 624 L C 1.502 178.384 176.870 0.018 0.000 1.260 624 L CA 0.585 55.417 54.840 -0.014 0.000 0.889 624 L CB -2.530 39.531 42.059 0.003 0.000 1.821 624 L HN 0.726 nan 8.230 nan 0.000 0.884 625 W N -0.045 121.275 121.300 0.033 0.000 2.388 625 W HA -0.111 4.552 4.660 0.004 0.000 0.294 625 W C 1.732 178.282 176.519 0.052 0.000 1.212 625 W CA 1.239 58.609 57.345 0.041 0.000 1.271 625 W CB -0.681 28.796 29.460 0.027 0.000 1.126 625 W HN 0.273 nan 8.180 nan 0.000 0.535 626 K N 1.055 120.983 120.400 -0.786 0.000 2.026 626 K HA -0.172 4.150 4.320 0.004 0.000 0.208 626 K C 1.562 178.022 176.600 -0.232 0.000 1.048 626 K CA 2.428 58.304 56.287 -0.684 0.000 0.929 626 K CB -0.321 31.624 32.500 -0.924 0.000 0.713 626 K HN 0.028 nan 8.250 nan 0.000 0.439 627 D N 0.581 120.872 120.400 -0.181 0.000 2.084 627 D HA -0.164 4.478 4.640 0.004 0.000 0.194 627 D C 1.999 178.304 176.300 0.010 0.000 0.990 627 D CA 1.078 55.034 54.000 -0.073 0.000 0.826 627 D CB -0.104 40.661 40.800 -0.058 0.000 0.971 627 D HN 0.165 nan 8.370 nan 0.000 0.453 628 Q N -0.007 119.825 119.800 0.053 0.000 2.077 628 Q HA -0.208 4.135 4.340 0.004 0.000 0.206 628 Q C 2.250 178.353 176.000 0.171 0.000 0.989 628 Q CA 1.624 57.499 55.803 0.121 0.000 0.853 628 Q CB -0.230 28.604 28.738 0.159 0.000 0.907 628 Q HN 0.328 nan 8.270 nan 0.000 0.418 629 A N 0.417 123.356 122.820 0.198 0.000 1.933 629 A HA -0.173 4.149 4.320 0.004 0.000 0.218 629 A C 1.978 179.692 177.584 0.217 0.000 1.175 629 A CA 1.071 53.265 52.037 0.262 0.000 0.628 629 A CB -0.579 18.600 19.000 0.298 0.000 0.814 629 A HN 0.378 nan 8.150 nan 0.000 0.444 630 L N 0.015 121.312 121.223 0.123 0.000 2.042 630 L HA -0.138 4.205 4.340 0.004 0.000 0.210 630 L C 2.406 179.327 176.870 0.086 0.000 1.076 630 L CA 1.970 56.860 54.840 0.083 0.000 0.749 630 L CB -0.516 41.547 42.059 0.007 0.000 0.893 630 L HN 0.171 nan 8.230 nan 0.000 0.432 631 V N -0.246 119.719 119.914 0.086 0.000 2.295 631 V HA -0.247 3.875 4.120 0.004 0.000 0.246 631 V C 2.645 178.798 176.094 0.098 0.000 1.049 631 V CA 1.857 64.205 62.300 0.079 0.000 1.024 631 V CB -0.761 31.110 31.823 0.080 0.000 0.648 631 V HN 0.451 nan 8.190 nan 0.000 0.447 632 E N 0.075 120.377 120.200 0.169 0.000 2.085 632 E HA -0.186 4.166 4.350 0.004 0.000 0.194 632 E C 2.162 178.873 176.600 0.185 0.000 0.994 632 E CA 1.460 57.998 56.400 0.230 0.000 0.801 632 E CB -0.390 29.533 29.700 0.373 0.000 0.743 632 E HN 0.587 nan 8.360 nan 0.000 0.453 633 I N 1.192 121.914 120.570 0.253 0.000 2.226 633 I HA -0.298 3.875 4.170 0.004 0.000 0.245 633 I C 1.736 177.906 176.117 0.088 0.000 1.100 633 I CA 1.241 62.703 61.300 0.270 0.000 1.374 633 I CB -0.351 37.856 38.000 0.344 0.000 1.057 633 I HN 0.060 nan 8.210 nan 0.000 0.413 634 N N 0.437 119.164 118.700 0.045 0.000 2.331 634 N HA -0.086 4.656 4.740 0.004 0.000 0.180 634 N C 1.769 177.243 175.510 -0.061 0.000 1.019 634 N CA 0.782 53.818 53.050 -0.024 0.000 0.881 634 N CB 0.056 38.528 38.487 -0.026 0.000 0.972 634 N HN 0.190 nan 8.380 nan 0.000 0.435 635 I N 0.926 121.444 120.570 -0.087 0.000 2.179 635 I HA -0.183 3.989 4.170 0.004 0.000 0.242 635 I C 2.262 178.211 176.117 -0.281 0.000 1.088 635 I CA 0.944 62.129 61.300 -0.191 0.000 1.357 635 I CB -1.409 36.417 38.000 -0.290 0.000 1.051 635 I HN 0.112 nan 8.210 nan 0.000 0.409 636 A N 0.478 123.064 122.820 -0.390 0.000 1.908 636 A HA -0.151 4.171 4.320 0.004 0.000 0.218 636 A C 2.548 180.045 177.584 -0.145 0.000 1.181 636 A CA 1.836 53.608 52.037 -0.442 0.000 0.627 636 A CB -0.949 17.463 19.000 -0.980 0.000 0.818 636 A HN 0.253 nan 8.150 nan 0.000 0.445 637 V N 0.135 119.997 119.914 -0.087 0.000 2.261 637 V HA -0.261 3.861 4.120 0.004 0.000 0.246 637 V C 2.593 178.669 176.094 -0.029 0.000 1.047 637 V CA 2.015 64.295 62.300 -0.033 0.000 1.015 637 V CB -0.796 30.927 31.823 -0.166 0.000 0.642 637 V HN 0.579 nan 8.190 nan 0.000 0.446 638 L N -1.196 119.983 121.223 -0.073 0.000 1.994 638 L HA -0.232 4.111 4.340 0.004 0.000 0.208 638 L C 2.538 179.431 176.870 0.038 0.000 1.071 638 L CA 2.267 57.083 54.840 -0.040 0.000 0.745 638 L CB -0.897 41.141 42.059 -0.035 0.000 0.892 638 L HN 0.412 nan 8.230 nan 0.000 0.431 639 Y N 0.960 121.195 120.300 -0.108 0.000 2.081 639 Y HA -0.324 4.228 4.550 0.004 0.000 0.280 639 Y C 2.792 178.665 175.900 -0.046 0.000 1.163 639 Y CA 1.797 59.829 58.100 -0.115 0.000 1.135 639 Y CB -0.476 37.846 38.460 -0.230 0.000 0.970 639 Y HN 0.083 nan 8.280 nan 0.000 0.498 640 S N 0.244 115.845 115.700 -0.165 0.000 2.353 640 S HA -0.192 4.280 4.470 0.004 0.000 0.222 640 S C 1.812 176.346 174.600 -0.111 0.000 1.035 640 S CA 1.574 59.653 58.200 -0.202 0.000 1.025 640 S CB -0.883 62.323 63.200 0.009 0.000 0.902 640 S HN 0.451 nan 8.310 nan 0.000 0.440 641 F N 2.096 121.954 119.950 -0.153 0.000 2.095 641 F HA -0.154 4.376 4.527 0.004 0.000 0.298 641 F C 2.687 178.408 175.800 -0.132 0.000 1.104 641 F CA 1.298 59.235 58.000 -0.106 0.000 1.232 641 F CB -0.748 38.214 39.000 -0.063 0.000 0.987 641 F HN 0.253 nan 8.300 nan 0.000 0.475 642 Q N -0.970 118.852 119.800 0.037 0.000 2.170 642 Q HA -0.151 4.192 4.340 0.004 0.000 0.203 642 Q C 2.278 178.200 176.000 -0.129 0.000 0.976 642 Q CA 1.645 57.422 55.803 -0.045 0.000 0.858 642 Q CB -0.393 28.321 28.738 -0.040 0.000 0.907 642 Q HN 0.280 nan 8.270 nan 0.000 0.433 643 S N 0.871 116.421 115.700 -0.250 0.000 2.428 643 S HA -0.069 4.404 4.470 0.004 0.000 0.230 643 S C 0.715 175.199 174.600 -0.192 0.000 1.014 643 S CA 0.865 58.894 58.200 -0.285 0.000 0.957 643 S CB 0.095 62.986 63.200 -0.514 0.000 0.784 643 S HN 0.300 nan 8.310 nan 0.000 0.499 644 D N 0.924 121.214 120.400 -0.184 0.000 2.358 644 D HA 0.176 4.819 4.640 0.004 0.000 0.224 644 D C -0.119 176.104 176.300 -0.129 0.000 1.123 644 D CA 0.034 53.939 54.000 -0.159 0.000 0.833 644 D CB -0.015 40.663 40.800 -0.204 0.000 0.946 644 D HN 0.251 nan 8.370 nan 0.000 0.505 645 K N -0.331 120.005 120.400 -0.106 0.000 3.071 645 K HA -0.147 4.175 4.320 0.004 0.000 0.262 645 K C -0.689 175.867 176.600 -0.073 0.000 0.977 645 K CA 0.191 56.430 56.287 -0.080 0.000 0.721 645 K CB -1.610 30.846 32.500 -0.073 0.000 1.293 645 K HN 0.039 nan 8.250 nan 0.000 0.475 646 V N 1.242 121.119 119.914 -0.061 0.000 2.384 646 V HA 0.121 4.244 4.120 0.004 0.000 0.287 646 V C 0.830 176.980 176.094 0.095 0.000 1.020 646 V CA -0.730 61.558 62.300 -0.020 0.000 0.850 646 V CB 1.823 33.558 31.823 -0.148 0.000 0.987 646 V HN 0.258 nan 8.190 nan 0.000 0.436 647 T N 6.280 120.839 114.554 0.009 0.000 2.939 647 T HA 0.353 4.705 4.350 0.004 0.000 0.312 647 T C -0.200 174.532 174.700 0.053 0.000 1.064 647 T CA 0.961 62.990 62.100 -0.118 0.000 1.136 647 T CB 0.118 68.748 68.868 -0.396 0.000 1.035 647 T HN 0.621 nan 8.240 nan 0.000 0.538 648 I N 1.636 122.172 120.570 -0.057 0.000 2.793 648 I HA 0.502 4.675 4.170 0.004 0.000 0.295 648 I C -1.742 174.388 176.117 0.021 0.000 1.610 648 I CA -0.817 60.508 61.300 0.041 0.000 0.986 648 I CB 1.587 39.551 38.000 -0.060 0.000 1.402 648 I HN 0.481 nan 8.210 nan 0.000 0.500 649 V N 4.986 124.974 119.914 0.123 0.000 2.789 649 V HA 0.528 4.651 4.120 0.004 0.000 0.311 649 V C -1.261 174.880 176.094 0.078 0.000 1.073 649 V CA -0.230 62.143 62.300 0.122 0.000 0.921 649 V CB 2.339 34.314 31.823 0.253 0.000 1.009 649 V HN 0.866 nan 8.190 nan 0.000 0.426 650 D N 3.487 123.915 120.400 0.046 0.000 2.312 650 D HA 0.234 4.877 4.640 0.004 0.000 0.248 650 D C 1.249 177.556 176.300 0.013 0.000 1.086 650 D CA 0.012 54.030 54.000 0.030 0.000 0.948 650 D CB 0.546 41.332 40.800 -0.024 0.000 1.162 650 D HN 0.729 nan 8.370 nan 0.000 0.446 651 H N 0.127 119.144 119.070 -0.088 0.000 2.489 651 H HA -0.162 4.396 4.556 0.004 0.000 0.295 651 H C 0.915 176.161 175.328 -0.136 0.000 1.082 651 H CA 1.351 57.314 56.048 -0.143 0.000 1.295 651 H CB -0.567 29.051 29.762 -0.241 0.000 1.380 651 H HN 0.523 nan 8.280 nan 0.000 0.548 652 H N 1.269 120.131 119.070 -0.346 0.000 2.284 652 H HA -0.004 4.554 4.556 0.004 0.000 0.304 652 H C 2.436 177.738 175.328 -0.042 0.000 1.069 652 H CA 1.534 57.473 56.048 -0.181 0.000 1.327 652 H CB 0.017 29.636 29.762 -0.237 0.000 1.387 652 H HN 0.358 nan 8.280 nan 0.000 0.498 653 S N 1.004 116.760 115.700 0.094 0.000 2.368 653 S HA -0.136 4.337 4.470 0.004 0.000 0.225 653 S C 2.475 177.146 174.600 0.119 0.000 1.030 653 S CA 0.970 59.226 58.200 0.093 0.000 0.999 653 S CB -0.383 62.862 63.200 0.076 0.000 0.844 653 S HN 0.522 nan 8.310 nan 0.000 0.459 654 A N 1.847 124.738 122.820 0.118 0.000 1.902 654 A HA -0.138 4.184 4.320 0.004 0.000 0.217 654 A C 2.469 180.157 177.584 0.173 0.000 1.181 654 A CA 2.166 54.292 52.037 0.148 0.000 0.623 654 A CB -1.411 17.665 19.000 0.127 0.000 0.818 654 A HN 0.650 nan 8.150 nan 0.000 0.443 655 T N -2.481 112.158 114.554 0.142 0.000 2.985 655 T HA -0.060 4.292 4.350 0.004 0.000 0.266 655 T C 1.690 176.526 174.700 0.227 0.000 1.076 655 T CA 1.349 63.559 62.100 0.183 0.000 1.135 655 T CB -0.159 68.778 68.868 0.116 0.000 0.890 655 T HN 0.630 nan 8.240 nan 0.000 0.480 656 E N 1.056 121.360 120.200 0.174 0.000 2.072 656 E HA -0.075 4.277 4.350 0.004 0.000 0.190 656 E C 2.282 178.971 176.600 0.148 0.000 0.982 656 E CA 0.945 57.434 56.400 0.149 0.000 0.803 656 E CB -0.148 29.621 29.700 0.115 0.000 0.755 656 E HN 0.485 nan 8.360 nan 0.000 0.453 657 S N 0.244 116.041 115.700 0.162 0.000 2.382 657 S HA -0.135 4.338 4.470 0.004 0.000 0.228 657 S C 1.465 176.180 174.600 0.191 0.000 1.027 657 S CA 0.962 59.256 58.200 0.157 0.000 0.991 657 S CB -0.386 62.911 63.200 0.163 0.000 0.823 657 S HN 0.388 nan 8.310 nan 0.000 0.469 658 F N 2.263 122.287 119.950 0.123 0.000 2.216 658 F HA -0.068 4.462 4.527 0.004 0.000 0.300 658 F C 1.766 177.667 175.800 0.169 0.000 1.085 658 F CA 0.925 59.020 58.000 0.159 0.000 1.326 658 F CB -0.201 38.873 39.000 0.124 0.000 1.027 658 F HN 0.104 nan 8.300 nan 0.000 0.497 659 I N 0.556 121.155 120.570 0.049 0.000 2.252 659 I HA -0.260 3.913 4.170 0.004 0.000 0.245 659 I C 2.181 178.245 176.117 -0.087 0.000 1.102 659 I CA 1.416 62.695 61.300 -0.034 0.000 1.385 659 I CB -1.192 36.860 38.000 0.087 0.000 1.064 659 I HN 0.203 nan 8.210 nan 0.000 0.414 660 K N -0.302 120.089 120.400 -0.015 0.000 2.057 660 K HA -0.231 4.091 4.320 0.004 0.000 0.206 660 K C 2.178 178.762 176.600 -0.026 0.000 1.050 660 K CA 1.464 57.748 56.287 -0.005 0.000 0.935 660 K CB -0.418 32.106 32.500 0.039 0.000 0.715 660 K HN 0.322 nan 8.250 nan 0.000 0.439 661 H N 1.044 120.040 119.070 -0.124 0.000 2.353 661 H HA -0.057 4.501 4.556 0.004 0.000 0.300 661 H C 2.042 177.247 175.328 -0.205 0.000 1.090 661 H CA 1.928 57.896 56.048 -0.134 0.000 1.327 661 H CB -0.032 29.656 29.762 -0.123 0.000 1.383 661 H HN 0.084 nan 8.280 nan 0.000 0.508 662 M N 0.138 119.417 119.600 -0.535 0.000 2.086 662 M HA -0.169 4.313 4.480 0.004 0.000 0.261 662 M C 1.936 178.157 176.300 -0.132 0.000 1.067 662 M CA 2.159 57.175 55.300 -0.472 0.000 1.116 662 M CB -0.010 32.296 32.600 -0.490 0.000 1.348 662 M HN 0.450 nan 8.290 nan 0.000 0.407 663 E N 0.041 120.173 120.200 -0.113 0.000 2.051 663 E HA -0.236 4.117 4.350 0.004 0.000 0.192 663 E C 1.771 178.367 176.600 -0.006 0.000 0.991 663 E CA 1.553 57.931 56.400 -0.037 0.000 0.799 663 E CB -0.503 29.163 29.700 -0.057 0.000 0.748 663 E HN 0.674 nan 8.360 nan 0.000 0.449 664 N N 0.533 119.195 118.700 -0.063 0.000 2.104 664 N HA -0.217 4.525 4.740 0.004 0.000 0.190 664 N C 1.745 177.214 175.510 -0.067 0.000 1.024 664 N CA 0.886 53.908 53.050 -0.046 0.000 0.853 664 N CB 0.170 38.638 38.487 -0.033 0.000 1.008 664 N HN 0.103 nan 8.380 nan 0.000 0.424 665 E N -0.036 120.054 120.200 -0.184 0.000 2.110 665 E HA -0.175 4.178 4.350 0.004 0.000 0.193 665 E C 1.684 178.199 176.600 -0.141 0.000 0.988 665 E CA 0.888 57.153 56.400 -0.225 0.000 0.804 665 E CB -0.348 29.087 29.700 -0.443 0.000 0.745 665 E HN 0.561 nan 8.360 nan 0.000 0.458 666 Y N 1.425 121.651 120.300 -0.124 0.000 2.200 666 Y HA -0.146 4.406 4.550 0.004 0.000 0.290 666 Y C 2.471 178.350 175.900 -0.034 0.000 1.137 666 Y CA 1.669 59.735 58.100 -0.056 0.000 1.163 666 Y CB -0.034 38.401 38.460 -0.042 0.000 0.988 666 Y HN 0.071 nan 8.280 nan 0.000 0.518 667 R N -0.313 120.252 120.500 0.108 0.000 2.313 667 R HA 0.036 4.378 4.340 0.004 0.000 0.199 667 R C 1.288 177.602 176.300 0.024 0.000 0.958 667 R CA 1.215 57.351 56.100 0.060 0.000 1.047 667 R CB -0.953 29.372 30.300 0.043 0.000 0.955 667 R HN 0.499 nan 8.270 nan 0.000 0.481 668 C N -2.409 116.891 119.300 0.000 0.000 3.757 668 C HA 0.476 4.938 4.460 0.004 0.000 0.358 668 C C 1.772 176.748 174.990 -0.024 0.000 1.484 668 C CA -0.564 58.452 59.018 -0.004 0.000 1.862 668 C CB 0.140 27.886 27.740 0.010 0.000 2.654 668 C HN 0.520 nan 8.230 nan 0.000 0.699 669 R N 0.473 120.938 120.500 -0.059 0.000 2.576 669 R HA 0.376 4.718 4.340 0.004 0.000 0.237 669 R C 1.446 177.684 176.300 -0.104 0.000 0.917 669 R CA 1.039 57.088 56.100 -0.085 0.000 1.002 669 R CB 0.534 30.758 30.300 -0.127 0.000 1.428 669 R HN 0.767 nan 8.270 nan 0.000 0.603 670 G N 0.079 108.815 108.800 -0.107 0.000 2.132 670 G HA2 -0.090 3.872 3.960 0.004 0.000 0.228 670 G HA3 -0.090 3.872 3.960 0.004 0.000 0.228 670 G C 0.087 174.842 174.900 -0.242 0.000 1.000 670 G CA 0.057 45.101 45.100 -0.095 0.000 0.693 670 G HN 0.835 nan 8.290 nan 0.000 0.515 671 G N -2.379 106.114 108.800 -0.511 0.000 2.320 671 G HA2 0.552 4.514 3.960 0.004 0.000 0.297 671 G HA3 0.552 4.514 3.960 0.004 0.000 0.297 671 G C -0.870 173.618 174.900 -0.686 0.000 1.344 671 G CA 0.390 44.947 45.100 -0.904 0.000 0.851 671 G HN 1.884 nan 8.290 nan 0.000 0.567 672 C N 2.222 121.184 119.300 -0.564 0.000 3.140 672 C HA 0.598 5.060 4.460 0.004 0.000 0.374 672 C C -2.567 172.303 174.990 -0.200 0.000 1.055 672 C CA -1.073 57.772 59.018 -0.288 0.000 1.315 672 C CB 0.663 28.274 27.740 -0.214 0.000 1.732 672 C HN 0.698 nan 8.230 nan 0.000 0.532 673 P HA 0.383 nan 4.420 nan 0.000 0.267 673 P C -0.534 176.659 177.300 -0.179 0.000 1.205 673 P CA 0.693 63.415 63.100 -0.631 0.000 0.765 673 P CB 1.073 32.193 31.700 -0.966 0.000 0.828 674 A N 2.571 125.359 122.820 -0.053 0.000 2.455 674 A HA 0.417 4.739 4.320 0.004 0.000 0.300 674 A C -1.033 176.612 177.584 0.102 0.000 1.040 674 A CA -0.557 51.543 52.037 0.105 0.000 0.697 674 A CB 1.328 20.512 19.000 0.307 0.000 1.265 674 A HN 0.450 nan 8.150 nan 0.000 0.407 675 D N 1.900 122.355 120.400 0.091 0.000 2.443 675 D HA 0.137 4.780 4.640 0.004 0.000 0.221 675 D C 0.743 177.184 176.300 0.234 0.000 1.097 675 D CA -0.455 53.631 54.000 0.143 0.000 0.865 675 D CB 0.430 41.272 40.800 0.071 0.000 1.034 675 D HN 0.624 nan 8.370 nan 0.000 0.511 676 W N 3.960 125.304 121.300 0.073 0.000 2.321 676 W HA -0.250 4.413 4.660 0.004 0.000 0.306 676 W C 1.649 178.210 176.519 0.069 0.000 1.217 676 W CA 1.021 58.399 57.345 0.055 0.000 1.257 676 W CB 0.124 29.595 29.460 0.018 0.000 1.145 676 W HN 0.292 nan 8.180 nan 0.000 0.509 677 V N -0.374 119.869 119.914 0.549 0.000 2.392 677 V HA -0.323 3.800 4.120 0.004 0.000 0.249 677 V C 1.602 177.842 176.094 0.244 0.000 1.059 677 V CA 2.168 64.733 62.300 0.443 0.000 1.051 677 V CB -0.896 31.177 31.823 0.416 0.000 0.658 677 V HN 0.314 nan 8.190 nan 0.000 0.455 678 W N -1.286 120.025 121.300 0.019 0.000 2.630 678 W HA 0.183 4.845 4.660 0.004 0.000 0.271 678 W C 2.216 178.650 176.519 -0.141 0.000 1.244 678 W CA 0.052 57.371 57.345 -0.043 0.000 1.353 678 W CB -0.200 29.253 29.460 -0.011 0.000 1.080 678 W HN 0.081 nan 8.180 nan 0.000 0.594 679 I N -0.001 120.567 120.570 -0.003 0.000 2.252 679 I HA -0.122 4.050 4.170 0.004 0.000 0.245 679 I C 0.771 176.711 176.117 -0.295 0.000 1.102 679 I CA 0.848 62.017 61.300 -0.218 0.000 1.385 679 I CB -1.702 36.101 38.000 -0.327 0.000 1.064 679 I HN -0.413 nan 8.210 nan 0.000 0.414 680 V N 3.669 123.316 119.914 -0.444 0.000 2.599 680 V HA 0.023 4.146 4.120 0.004 0.000 0.300 680 V C -1.895 174.024 176.094 -0.291 0.000 1.034 680 V CA -0.831 61.185 62.300 -0.473 0.000 1.115 680 V CB -0.067 31.227 31.823 -0.882 0.000 0.934 680 V HN 0.141 nan 8.190 nan 0.000 0.485 681 P HA 0.146 nan 4.420 nan 0.000 0.269 681 P C -1.883 175.285 177.300 -0.221 0.000 1.215 681 P CA -1.157 61.813 63.100 -0.216 0.000 0.780 681 P CB 0.089 31.662 31.700 -0.212 0.000 0.898 682 P HA -0.003 nan 4.420 nan 0.000 0.247 682 P C -0.131 177.055 177.300 -0.189 0.000 1.225 682 P CA 1.076 64.057 63.100 -0.197 0.000 0.768 682 P CB -0.109 31.469 31.700 -0.204 0.000 1.020 683 M N -4.987 114.471 119.600 -0.237 0.000 2.520 683 M HA 0.461 4.944 4.480 0.004 0.000 0.280 683 M C -0.407 175.767 176.300 -0.211 0.000 1.232 683 M CA -0.563 54.606 55.300 -0.219 0.000 0.892 683 M CB 1.702 34.144 32.600 -0.263 0.000 1.728 683 M HN -0.351 nan 8.290 nan 0.000 0.475 684 S N 0.536 116.161 115.700 -0.125 0.000 3.419 684 S HA -0.201 4.271 4.470 0.004 0.000 0.350 684 S C 1.150 175.693 174.600 -0.095 0.000 1.128 684 S CA 1.076 59.236 58.200 -0.067 0.000 0.999 684 S CB -2.022 61.199 63.200 0.034 0.000 0.923 684 S HN 1.246 nan 8.310 nan 0.000 0.522 685 G N 2.300 111.021 108.800 -0.132 0.000 2.681 685 G HA2 -0.378 3.584 3.960 0.004 0.000 0.220 685 G HA3 -0.378 3.584 3.960 0.004 0.000 0.220 685 G C 1.470 176.188 174.900 -0.305 0.000 1.210 685 G CA 1.768 46.789 45.100 -0.131 0.000 0.783 685 G HN 1.322 nan 8.290 nan 0.000 0.609 686 S N 0.708 115.963 115.700 -0.741 0.000 2.555 686 S HA 0.037 4.509 4.470 0.004 0.000 0.230 686 S C 2.071 176.577 174.600 -0.156 0.000 0.978 686 S CA 1.017 58.586 58.200 -1.052 0.000 0.934 686 S CB -0.410 62.041 63.200 -1.248 0.000 0.766 686 S HN 0.805 nan 8.310 nan 0.000 0.533 687 I N 0.565 121.113 120.570 -0.037 0.000 3.861 687 I HA 0.275 4.447 4.170 0.004 0.000 0.329 687 I C 0.175 176.411 176.117 0.198 0.000 1.321 687 I CA -0.371 61.002 61.300 0.121 0.000 1.126 687 I CB -0.491 37.584 38.000 0.125 0.000 1.018 687 I HN 0.204 nan 8.210 nan 0.000 0.407 688 T N -1.695 112.959 114.554 0.166 0.000 2.855 688 T HA 0.463 4.815 4.350 0.004 0.000 0.281 688 T C -1.583 173.278 174.700 0.268 0.000 1.007 688 T CA -1.929 60.279 62.100 0.181 0.000 1.009 688 T CB 1.941 70.858 68.868 0.082 0.000 0.983 688 T HN -0.121 nan 8.240 nan 0.000 0.455 689 P HA -0.178 nan 4.420 nan 0.000 0.216 689 P C 1.943 179.446 177.300 0.338 0.000 1.153 689 P CA 1.624 64.917 63.100 0.322 0.000 0.858 689 P CB -0.410 31.422 31.700 0.219 0.000 0.789 690 V N -2.808 117.247 119.914 0.234 0.000 2.453 690 V HA -0.270 3.852 4.120 0.004 0.000 0.252 690 V C 2.416 178.568 176.094 0.097 0.000 1.068 690 V CA 1.892 64.292 62.300 0.167 0.000 1.070 690 V CB -2.417 29.433 31.823 0.045 0.000 0.664 690 V HN -0.085 nan 8.190 nan 0.000 0.461 691 F N 1.779 121.672 119.950 -0.094 0.000 2.161 691 F HA -0.187 4.342 4.527 0.003 0.000 0.300 691 F C 2.402 178.285 175.800 0.140 0.000 1.089 691 F CA 2.324 60.252 58.000 -0.120 0.000 1.282 691 F CB -0.283 38.541 39.000 -0.294 0.000 1.010 691 F HN 0.308 nan 8.300 nan 0.000 0.485 692 H N -0.963 118.421 119.070 0.522 0.000 2.526 692 H HA 0.124 4.682 4.556 0.004 0.000 0.274 692 H C 0.164 175.739 175.328 0.411 0.000 0.999 692 H CA 0.102 56.423 56.048 0.456 0.000 1.157 692 H CB -0.153 29.863 29.762 0.423 0.000 1.407 692 H HN 0.255 nan 8.280 nan 0.000 0.568 693 Q N 1.961 122.035 119.800 0.457 0.000 2.314 693 Q HA 0.163 4.506 4.340 0.004 0.000 0.259 693 Q C -0.565 175.677 176.000 0.403 0.000 0.951 693 Q CA -0.450 55.578 55.803 0.374 0.000 0.909 693 Q CB 0.912 29.832 28.738 0.303 0.000 1.236 693 Q HN 0.239 nan 8.270 nan 0.000 0.444 694 E N 3.697 124.077 120.200 0.300 0.000 2.354 694 E HA 0.318 4.671 4.350 0.004 0.000 0.269 694 E C -0.492 176.248 176.600 0.233 0.000 1.036 694 E CA 0.108 56.649 56.400 0.235 0.000 0.876 694 E CB 0.941 30.756 29.700 0.191 0.000 1.009 694 E HN 0.603 nan 8.360 nan 0.000 0.416 695 M N 2.327 122.070 119.600 0.238 0.000 2.572 695 M HA 0.425 4.907 4.480 0.004 0.000 0.299 695 M C -1.023 175.395 176.300 0.196 0.000 1.205 695 M CA -0.723 54.730 55.300 0.255 0.000 0.876 695 M CB 1.829 34.624 32.600 0.325 0.000 1.728 695 M HN 0.224 nan 8.290 nan 0.000 0.458 696 L N 1.625 122.972 121.223 0.207 0.000 2.313 696 L HA 0.514 4.856 4.340 0.004 0.000 0.283 696 L C -0.638 176.284 176.870 0.087 0.000 1.013 696 L CA -0.412 54.546 54.840 0.197 0.000 0.816 696 L CB 1.677 43.923 42.059 0.313 0.000 1.236 696 L HN 0.725 nan 8.230 nan 0.000 0.419 697 N N 2.916 121.673 118.700 0.095 0.000 2.417 697 N HA 0.567 5.309 4.740 0.004 0.000 0.274 697 N C -1.664 173.900 175.510 0.091 0.000 0.987 697 N CA -0.428 52.613 53.050 -0.014 0.000 0.912 697 N CB 1.250 39.759 38.487 0.037 0.000 1.177 697 N HN 0.478 nan 8.380 nan 0.000 0.490 698 Y N 0.052 120.371 120.300 0.031 0.000 2.670 698 Y HA 0.499 5.051 4.550 0.004 0.000 0.334 698 Y C -1.221 174.682 175.900 0.005 0.000 1.185 698 Y CA -1.364 56.749 58.100 0.022 0.000 1.053 698 Y CB 0.788 39.272 38.460 0.040 0.000 1.298 698 Y HN 0.164 nan 8.280 nan 0.000 0.459 699 R N 1.808 122.436 120.500 0.214 0.000 2.346 699 R HA 0.728 5.070 4.340 0.004 0.000 0.311 699 R C -1.455 174.917 176.300 0.121 0.000 0.983 699 R CA -0.742 55.418 56.100 0.101 0.000 0.880 699 R CB 1.533 31.865 30.300 0.055 0.000 1.100 699 R HN 0.687 nan 8.270 nan 0.000 0.453 700 L N 1.681 122.939 121.223 0.059 0.000 2.381 700 L HA 0.512 4.854 4.340 0.004 0.000 0.268 700 L C 0.144 177.012 176.870 -0.003 0.000 0.997 700 L CA -0.922 53.946 54.840 0.047 0.000 0.818 700 L CB 2.490 44.580 42.059 0.052 0.000 1.310 700 L HN 0.685 nan 8.230 nan 0.000 0.416 701 T N -0.869 113.688 114.554 0.006 0.000 2.918 701 T HA 0.619 4.972 4.350 0.004 0.000 0.286 701 T C -2.647 172.067 174.700 0.024 0.000 1.026 701 T CA -2.225 59.865 62.100 -0.017 0.000 1.031 701 T CB 1.646 70.508 68.868 -0.010 0.000 1.046 701 T HN 0.188 nan 8.240 nan 0.000 0.479 702 P HA 0.307 nan 4.420 nan 0.000 0.270 702 P C -0.512 176.670 177.300 -0.198 0.000 1.227 702 P CA -0.138 62.886 63.100 -0.127 0.000 0.788 702 P CB 0.412 32.017 31.700 -0.159 0.000 0.926 703 S N -0.303 115.222 115.700 -0.291 0.000 2.588 703 S HA 0.626 5.098 4.470 0.004 0.000 0.269 703 S C -1.503 172.838 174.600 -0.432 0.000 1.157 703 S CA -0.863 57.146 58.200 -0.319 0.000 0.824 703 S CB 0.576 63.684 63.200 -0.153 0.000 1.126 703 S HN 0.126 nan 8.310 nan 0.000 0.464 704 F N 1.365 121.227 119.950 -0.147 0.000 2.420 704 F HA 0.663 5.192 4.527 0.004 0.000 0.342 704 F C 0.888 176.557 175.800 -0.218 0.000 1.113 704 F CA -0.296 57.608 58.000 -0.161 0.000 1.059 704 F CB 1.477 40.352 39.000 -0.208 0.000 1.128 704 F HN 0.537 nan 8.300 nan 0.000 0.475 705 E N 1.828 122.014 120.200 -0.024 0.000 2.393 705 E HA 0.344 4.697 4.350 0.004 0.000 0.265 705 E C -1.382 175.090 176.600 -0.212 0.000 0.941 705 E CA -0.919 55.383 56.400 -0.164 0.000 0.801 705 E CB 1.981 31.654 29.700 -0.046 0.000 1.313 705 E HN 0.421 nan 8.360 nan 0.000 0.435 706 Y N 0.430 120.741 120.300 0.017 0.000 2.374 706 Y HA 0.305 4.858 4.550 0.004 0.000 0.322 706 Y C 0.672 176.558 175.900 -0.022 0.000 1.275 706 Y CA -0.444 57.653 58.100 -0.005 0.000 1.307 706 Y CB 1.171 39.617 38.460 -0.024 0.000 1.282 706 Y HN 0.208 nan 8.280 nan 0.000 0.509 707 Q N 0.117 119.989 119.800 0.121 0.000 2.416 707 Q HA 0.575 4.917 4.340 0.004 0.000 0.281 707 Q C -3.075 172.884 176.000 -0.069 0.000 1.067 707 Q CA -2.524 53.287 55.803 0.013 0.000 0.809 707 Q CB 1.574 30.304 28.738 -0.013 0.000 1.418 707 Q HN 0.304 nan 8.270 nan 0.000 0.411 708 P HA -0.013 nan 4.420 nan 0.000 0.267 708 P C -0.857 176.227 177.300 -0.360 0.000 1.201 708 P CA 0.085 63.068 63.100 -0.196 0.000 0.775 708 P CB 0.370 31.972 31.700 -0.163 0.000 0.854 709 D N 3.528 123.597 120.400 -0.553 0.000 2.458 709 D HA -0.025 4.617 4.640 0.004 0.000 0.243 709 D C -1.044 174.622 176.300 -1.056 0.000 1.146 709 D CA -0.876 52.491 54.000 -1.056 0.000 0.877 709 D CB 0.417 40.166 40.800 -1.753 0.000 1.176 709 D HN 0.282 nan 8.370 nan 0.000 0.461 710 P HA -0.158 nan 4.420 nan 0.000 0.217 710 P C 1.297 178.060 177.300 -0.895 0.000 1.148 710 P CA 1.257 63.765 63.100 -0.985 0.000 0.828 710 P CB -0.123 30.723 31.700 -1.422 0.000 0.783 711 W N 0.408 121.256 121.300 -0.753 0.000 2.699 711 W HA 0.144 4.806 4.660 0.004 0.000 0.249 711 W C 1.121 177.647 176.519 0.012 0.000 1.280 711 W CA 0.261 57.447 57.345 -0.265 0.000 1.345 711 W CB -2.217 27.245 29.460 0.004 0.000 1.128 711 W HN -0.083 nan 8.180 nan 0.000 0.642 712 N N 0.015 118.606 118.700 -0.182 0.000 2.280 712 N HA 0.021 4.763 4.740 0.004 0.000 0.192 712 N C 1.204 176.703 175.510 -0.018 0.000 1.109 712 N CA 1.088 54.123 53.050 -0.024 0.000 0.855 712 N CB 0.294 38.702 38.487 -0.131 0.000 0.974 712 N HN 0.322 nan 8.380 nan 0.000 0.482 713 T N -4.145 110.385 114.554 -0.041 0.000 3.098 713 T HA -0.009 4.343 4.350 0.004 0.000 0.256 713 T C 0.400 175.116 174.700 0.027 0.000 0.921 713 T CA -0.288 61.801 62.100 -0.019 0.000 0.916 713 T CB -0.266 68.557 68.868 -0.075 0.000 1.246 713 T HN 0.074 nan 8.240 nan 0.000 0.511 714 H N 2.027 121.058 119.070 -0.065 0.000 3.140 714 H HA 0.336 4.894 4.556 0.004 0.000 0.316 714 H C -0.506 174.804 175.328 -0.030 0.000 0.986 714 H CA 0.238 56.238 56.048 -0.081 0.000 1.397 714 H CB 0.268 29.959 29.762 -0.117 0.000 1.377 714 H HN 0.136 nan 8.280 nan 0.000 0.585 715 V N 7.752 127.260 119.914 -0.676 0.000 2.339 715 V HA 0.028 4.150 4.120 0.004 0.000 0.261 715 V C -0.241 175.425 176.094 -0.712 0.000 1.058 715 V CA -0.423 61.618 62.300 -0.433 0.000 0.897 715 V CB -0.612 31.074 31.823 -0.228 0.000 1.052 715 V HN 0.728 nan 8.190 nan 0.000 0.480 716 W N 5.525 126.603 121.300 -0.370 0.000 2.137 716 W HA 0.333 4.995 4.660 0.004 0.000 0.344 716 W C 0.743 177.221 176.519 -0.068 0.000 1.286 716 W CA -0.194 57.083 57.345 -0.115 0.000 1.240 716 W CB 0.470 29.975 29.460 0.076 0.000 1.141 716 W HN 0.298 nan 8.180 nan 0.000 0.579 717 K N 0.000 120.545 120.400 0.241 0.000 2.780 717 K HA 0.000 4.322 4.320 0.004 0.000 0.191 717 K CA 0.000 56.366 56.287 0.132 0.000 0.838 717 K CB 0.000 32.548 32.500 0.079 0.000 1.064 717 K HN 0.000 nan 8.250 nan 0.000 0.543