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 2g6l_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 DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.397 176.300 0.161 0.000 0.893 299 R CA 0.000 56.183 56.100 0.138 0.000 0.921 299 R CB 0.000 30.374 30.300 0.123 0.000 0.687 300 F N 3.985 123.994 119.950 0.099 0.000 2.418 300 F HA 0.438 4.967 4.527 0.004 0.000 0.341 300 F C 0.526 176.391 175.800 0.108 0.000 1.120 300 F CA -0.234 57.843 58.000 0.129 0.000 1.232 300 F CB 0.798 39.841 39.000 0.072 0.000 1.175 300 F HN 0.216 nan 8.300 nan 0.000 0.569 301 L N 3.120 124.501 121.223 0.263 0.000 2.385 301 L HA 0.478 4.820 4.340 0.004 0.000 0.273 301 L C -0.593 176.366 176.870 0.148 0.000 0.990 301 L CA -0.878 54.024 54.840 0.103 0.000 0.821 301 L CB 2.158 44.138 42.059 -0.132 0.000 1.279 301 L HN 0.565 nan 8.230 nan 0.000 0.412 302 K N 2.567 123.028 120.400 0.102 0.000 2.156 302 K HA 0.722 5.044 4.320 0.004 0.000 0.254 302 K C -1.024 175.605 176.600 0.048 0.000 0.950 302 K CA -0.765 55.569 56.287 0.079 0.000 0.849 302 K CB 2.736 35.258 32.500 0.038 0.000 1.100 302 K HN 0.379 nan 8.250 nan 0.000 0.434 303 V N -0.978 118.938 119.914 0.004 0.000 2.656 303 V HA 0.572 4.694 4.120 0.004 0.000 0.307 303 V C -0.821 175.214 176.094 -0.098 0.000 1.051 303 V CA -0.946 61.346 62.300 -0.014 0.000 0.893 303 V CB 1.643 33.467 31.823 0.002 0.000 0.999 303 V HN 0.777 nan 8.190 nan 0.000 0.426 304 K N 3.190 123.527 120.400 -0.105 0.000 2.259 304 K HA 0.475 4.797 4.320 0.004 0.000 0.249 304 K C -0.893 175.594 176.600 -0.189 0.000 0.942 304 K CA -0.742 55.387 56.287 -0.263 0.000 0.816 304 K CB 1.874 34.032 32.500 -0.570 0.000 1.155 304 K HN 0.898 nan 8.250 nan 0.000 0.428 305 N N 3.983 122.577 118.700 -0.176 0.000 2.546 305 N HA 0.097 4.840 4.740 0.004 0.000 0.238 305 N C -0.454 175.047 175.510 -0.015 0.000 0.984 305 N CA -0.386 52.677 53.050 0.021 0.000 0.935 305 N CB 0.389 38.901 38.487 0.042 0.000 1.122 305 N HN 0.639 nan 8.380 nan 0.000 0.510 306 W N 2.058 123.428 121.300 0.118 0.000 2.982 306 W HA 0.071 4.733 4.660 0.003 0.000 0.239 306 W C 1.806 178.377 176.519 0.087 0.000 1.303 306 W CA -0.104 57.304 57.345 0.106 0.000 1.448 306 W CB 0.218 29.758 29.460 0.133 0.000 1.133 306 W HN 0.630 nan 8.180 nan 0.000 0.698 307 E N -0.687 119.643 120.200 0.218 0.000 2.330 307 E HA -0.070 4.282 4.350 0.004 0.000 0.200 307 E C 1.901 178.522 176.600 0.036 0.000 0.922 307 E CA 1.414 57.857 56.400 0.071 0.000 0.935 307 E CB 0.284 29.976 29.700 -0.014 0.000 0.917 307 E HN 0.186 nan 8.360 nan 0.000 0.491 308 T N -2.641 111.931 114.554 0.030 0.000 3.040 308 T HA 0.133 4.485 4.350 0.004 0.000 0.266 308 T C 0.297 174.974 174.700 -0.038 0.000 1.005 308 T CA 0.254 62.353 62.100 -0.002 0.000 0.906 308 T CB 0.380 69.249 68.868 0.001 0.000 1.082 308 T HN -0.036 nan 8.240 nan 0.000 0.531 309 D N 0.351 120.708 120.400 -0.071 0.000 3.070 309 D HA -0.127 4.515 4.640 0.004 0.000 0.220 309 D C -0.135 176.078 176.300 -0.146 0.000 1.176 309 D CA 0.514 54.428 54.000 -0.143 0.000 0.924 309 D CB -1.818 38.922 40.800 -0.101 0.000 1.124 309 D HN 0.463 nan 8.370 nan 0.000 0.411 310 V N 0.753 120.600 119.914 -0.112 0.000 2.521 310 V HA 0.189 4.311 4.120 0.004 0.000 0.286 310 V C 0.890 176.898 176.094 -0.144 0.000 1.034 310 V CA -0.136 62.101 62.300 -0.105 0.000 1.045 310 V CB 1.626 33.403 31.823 -0.076 0.000 0.974 310 V HN -0.055 nan 8.190 nan 0.000 0.480 311 V N 7.105 126.938 119.914 -0.135 0.000 2.459 311 V HA 0.531 4.653 4.120 0.004 0.000 0.295 311 V C -0.088 175.930 176.094 -0.126 0.000 1.029 311 V CA -0.503 61.711 62.300 -0.143 0.000 0.874 311 V CB 1.676 33.422 31.823 -0.127 0.000 0.985 311 V HN 0.629 nan 8.190 nan 0.000 0.438 312 L N 3.239 124.360 121.223 -0.171 0.000 2.319 312 L HA 0.738 5.080 4.340 0.004 0.000 0.267 312 L C -0.104 176.769 176.870 0.005 0.000 1.011 312 L CA -0.502 54.232 54.840 -0.176 0.000 0.818 312 L CB 2.502 44.191 42.059 -0.617 0.000 1.316 312 L HN 0.541 nan 8.230 nan 0.000 0.432 313 T N -0.404 114.272 114.554 0.204 0.000 2.807 313 T HA 0.249 4.601 4.350 0.004 0.000 0.279 313 T C -0.958 174.002 174.700 0.433 0.000 0.993 313 T CA -0.513 61.767 62.100 0.299 0.000 0.970 313 T CB 1.693 70.725 68.868 0.273 0.000 0.950 313 T HN 0.452 nan 8.240 nan 0.000 0.441 314 D N 2.145 122.780 120.400 0.392 0.000 2.303 314 D HA 0.265 4.907 4.640 0.004 0.000 0.236 314 D C 0.700 177.116 176.300 0.193 0.000 1.068 314 D CA -0.407 53.766 54.000 0.289 0.000 0.830 314 D CB 1.626 42.639 40.800 0.356 0.000 1.109 314 D HN 0.644 nan 8.370 nan 0.000 0.496 315 T N 1.035 115.575 114.554 -0.023 0.000 2.959 315 T HA -0.028 4.324 4.350 0.004 0.000 0.254 315 T C 1.842 176.321 174.700 -0.367 0.000 1.003 315 T CA -0.240 61.688 62.100 -0.287 0.000 0.950 315 T CB 0.127 68.781 68.868 -0.357 0.000 1.090 315 T HN 0.248 nan 8.240 nan 0.000 0.503 316 L N 3.211 124.303 121.223 -0.218 0.000 2.187 316 L HA -0.099 4.243 4.340 0.004 0.000 0.213 316 L C 2.541 179.180 176.870 -0.385 0.000 1.100 316 L CA 1.829 56.541 54.840 -0.214 0.000 0.765 316 L CB -0.881 41.133 42.059 -0.075 0.000 0.904 316 L HN 0.583 nan 8.230 nan 0.000 0.437 317 H N -1.338 117.358 119.070 -0.624 0.000 2.518 317 H HA -0.123 4.435 4.556 0.004 0.000 0.289 317 H C 1.923 176.926 175.328 -0.543 0.000 1.051 317 H CA 1.362 56.741 56.048 -1.116 0.000 1.280 317 H CB -0.628 28.507 29.762 -1.045 0.000 1.380 317 H HN 0.443 nan 8.280 nan 0.000 0.566 318 L N 0.514 121.150 121.223 -0.979 0.000 2.201 318 L HA -0.091 4.251 4.340 0.004 0.000 0.212 318 L C 1.906 178.573 176.870 -0.339 0.000 1.105 318 L CA 0.932 55.394 54.840 -0.630 0.000 0.775 318 L CB -0.201 41.509 42.059 -0.583 0.000 0.913 318 L HN 0.071 nan 8.230 nan 0.000 0.440 319 K N -0.122 120.100 120.400 -0.296 0.000 2.458 319 K HA 0.101 4.424 4.320 0.004 0.000 0.194 319 K C 0.700 177.237 176.600 -0.105 0.000 1.024 319 K CA 0.097 56.287 56.287 -0.161 0.000 1.108 319 K CB 0.119 32.547 32.500 -0.121 0.000 0.846 319 K HN 0.028 nan 8.250 nan 0.000 0.518 320 S N 1.479 117.092 115.700 -0.146 0.000 2.448 320 S HA 0.102 4.574 4.470 0.004 0.000 0.279 320 S C 1.192 175.777 174.600 -0.024 0.000 1.195 320 S CA -0.267 57.902 58.200 -0.051 0.000 1.051 320 S CB 0.536 63.693 63.200 -0.073 0.000 0.948 320 S HN 0.436 nan 8.310 nan 0.000 0.493 321 T N 4.246 118.804 114.554 0.007 0.000 2.980 321 T HA 0.266 4.619 4.350 0.004 0.000 0.239 321 T C 1.084 175.795 174.700 0.019 0.000 1.011 321 T CA -0.184 61.921 62.100 0.008 0.000 1.171 321 T CB -0.628 68.249 68.868 0.014 0.000 0.873 321 T HN 0.526 nan 8.240 nan 0.000 0.431 322 L N 1.989 123.229 121.223 0.028 0.000 2.498 322 L HA 0.140 4.482 4.340 0.004 0.000 0.293 322 L C 0.768 177.659 176.870 0.034 0.000 1.271 322 L CA 0.157 55.013 54.840 0.027 0.000 0.831 322 L CB 0.013 42.087 42.059 0.025 0.000 1.091 322 L HN 0.406 nan 8.230 nan 0.000 0.535 323 E N -0.464 119.753 120.200 0.028 0.000 2.292 323 E HA 0.177 4.530 4.350 0.004 0.000 0.258 323 E C 0.425 177.048 176.600 0.038 0.000 1.115 323 E CA 0.142 56.561 56.400 0.031 0.000 0.929 323 E CB 1.067 30.780 29.700 0.023 0.000 1.161 323 E HN 0.745 nan 8.360 nan 0.000 0.453 324 T N -3.290 111.288 114.554 0.040 0.000 2.955 324 T HA 0.302 4.655 4.350 0.004 0.000 0.251 324 T C 1.304 176.028 174.700 0.039 0.000 1.002 324 T CA 0.392 62.519 62.100 0.044 0.000 0.970 324 T CB 0.549 69.451 68.868 0.057 0.000 1.091 324 T HN 0.748 nan 8.240 nan 0.000 0.495 325 G N 0.612 109.433 108.800 0.034 0.000 2.232 325 G HA2 -0.213 3.749 3.960 0.004 0.000 0.226 325 G HA3 -0.213 3.749 3.960 0.004 0.000 0.226 325 G C 0.221 175.140 174.900 0.033 0.000 0.996 325 G CA -0.210 44.910 45.100 0.034 0.000 0.626 325 G HN 0.764 nan 8.290 nan 0.000 0.509 326 C N 1.561 120.880 119.300 0.032 0.000 2.351 326 C HA 0.918 5.380 4.460 0.004 0.000 0.359 326 C C 1.088 176.088 174.990 0.016 0.000 1.193 326 C CA 0.446 59.481 59.018 0.029 0.000 2.270 326 C CB 1.023 28.782 27.740 0.032 0.000 2.369 326 C HN 0.934 nan 8.230 nan 0.000 0.553 327 T N -1.020 113.540 114.554 0.010 0.000 2.676 327 T HA 0.418 4.771 4.350 0.004 0.000 0.269 327 T C 0.325 175.001 174.700 -0.040 0.000 0.952 327 T CA -0.333 61.754 62.100 -0.022 0.000 1.040 327 T CB 0.837 69.688 68.868 -0.028 0.000 1.352 327 T HN 0.458 nan 8.240 nan 0.000 0.554 328 E N -0.570 119.553 120.200 -0.129 0.000 2.427 328 E HA 0.125 4.478 4.350 0.004 0.000 0.196 328 E C 1.124 177.703 176.600 -0.035 0.000 1.028 328 E CA 0.888 57.205 56.400 -0.138 0.000 0.864 328 E CB -0.244 29.296 29.700 -0.267 0.000 0.813 328 E HN 0.784 nan 8.360 nan 0.000 0.514 329 H N -1.330 117.746 119.070 0.010 0.000 2.755 329 H HA 0.438 4.996 4.556 0.004 0.000 0.273 329 H C -0.145 175.188 175.328 0.008 0.000 1.055 329 H CA -0.279 55.774 56.048 0.008 0.000 1.191 329 H CB 1.429 31.196 29.762 0.008 0.000 1.536 329 H HN -0.016 nan 8.280 nan 0.000 0.529 330 I N 0.472 121.108 120.570 0.111 0.000 2.787 330 I HA 0.221 4.393 4.170 0.004 0.000 0.294 330 I C -1.549 174.595 176.117 0.046 0.000 1.365 330 I CA -0.883 60.459 61.300 0.070 0.000 1.029 330 I CB 2.012 40.051 38.000 0.065 0.000 1.313 330 I HN 0.079 nan 8.210 nan 0.000 0.431 331 C N 7.773 127.094 119.300 0.036 0.000 2.322 331 C HA 0.575 5.038 4.460 0.004 0.000 0.324 331 C C 0.664 175.675 174.990 0.035 0.000 1.284 331 C CA -0.501 58.535 59.018 0.030 0.000 1.606 331 C CB 0.672 28.422 27.740 0.017 0.000 2.251 331 C HN 0.818 nan 8.230 nan 0.000 0.502 332 M N 4.700 124.325 119.600 0.042 0.000 2.576 332 M HA 0.200 4.683 4.480 0.004 0.000 0.322 332 M C 1.772 178.110 176.300 0.063 0.000 1.184 332 M CA 0.033 55.363 55.300 0.050 0.000 0.967 332 M CB 0.064 32.694 32.600 0.049 0.000 1.372 332 M HN 0.973 nan 8.290 nan 0.000 0.509 333 G N 1.308 110.145 108.800 0.061 0.000 2.516 333 G HA2 -0.207 3.756 3.960 0.004 0.000 0.221 333 G HA3 -0.207 3.756 3.960 0.004 0.000 0.221 333 G C 1.395 176.366 174.900 0.119 0.000 1.107 333 G CA 1.493 46.642 45.100 0.080 0.000 0.747 333 G HN 0.577 nan 8.290 nan 0.000 0.567 334 S N -0.515 115.252 115.700 0.111 0.000 2.554 334 S HA 0.376 4.849 4.470 0.004 0.000 0.226 334 S C 0.543 175.230 174.600 0.145 0.000 0.980 334 S CA -0.654 57.632 58.200 0.145 0.000 0.939 334 S CB 0.158 63.426 63.200 0.113 0.000 0.832 334 S HN -0.011 nan 8.310 nan 0.000 0.486 335 I N 2.670 123.312 120.570 0.121 0.000 2.416 335 I HA 0.246 4.418 4.170 0.004 0.000 0.288 335 I C 1.461 177.663 176.117 0.142 0.000 1.051 335 I CA -0.177 61.189 61.300 0.110 0.000 1.375 335 I CB 0.696 38.744 38.000 0.079 0.000 1.407 335 I HN 0.311 nan 8.210 nan 0.000 0.516 336 M N 7.191 126.883 119.600 0.152 0.000 2.065 336 M HA -0.084 4.399 4.480 0.004 0.000 0.259 336 M C 0.394 176.766 176.300 0.121 0.000 1.069 336 M CA 2.204 57.614 55.300 0.183 0.000 1.110 336 M CB 0.058 32.740 32.600 0.137 0.000 1.328 336 M HN 0.480 nan 8.290 nan 0.000 0.405 337 L N 0.444 121.708 121.223 0.068 0.000 2.470 337 L HA 0.414 4.757 4.340 0.004 0.000 0.253 337 L C -2.116 174.794 176.870 0.067 0.000 1.163 337 L CA -1.847 53.031 54.840 0.063 0.000 0.932 337 L CB 0.181 42.224 42.059 -0.027 0.000 1.213 337 L HN 0.116 nan 8.230 nan 0.000 0.485 349 R N 1.132 121.606 120.500 -0.044 0.000 2.641 349 R HA 0.542 4.885 4.340 0.004 0.000 0.269 349 R C 0.243 176.514 176.300 -0.049 0.000 1.074 349 R CA 0.142 56.217 56.100 -0.042 0.000 1.133 349 R CB 1.048 31.319 30.300 -0.048 0.000 1.029 349 R HN 0.938 nan 8.270 nan 0.000 0.488 350 T N -1.869 112.659 114.554 -0.043 0.000 2.944 350 T HA 0.234 4.586 4.350 0.004 0.000 0.284 350 T C 1.001 175.645 174.700 -0.093 0.000 1.010 350 T CA -1.001 61.070 62.100 -0.049 0.000 1.025 350 T CB 1.590 70.447 68.868 -0.018 0.000 1.079 350 T HN 0.439 nan 8.240 nan 0.000 0.516 351 K N 0.380 120.706 120.400 -0.124 0.000 2.074 351 K HA -0.196 4.126 4.320 0.004 0.000 0.209 351 K C 1.818 178.316 176.600 -0.171 0.000 1.048 351 K CA 1.986 58.096 56.287 -0.294 0.000 0.926 351 K CB -0.403 31.994 32.500 -0.173 0.000 0.713 351 K HN 0.776 nan 8.250 nan 0.000 0.444 352 D N 1.302 121.727 120.400 0.043 0.000 2.133 352 D HA -0.205 4.438 4.640 0.004 0.000 0.195 352 D C 1.900 178.269 176.300 0.115 0.000 0.997 352 D CA 1.683 55.768 54.000 0.142 0.000 0.840 352 D CB 0.086 40.937 40.800 0.085 0.000 0.947 352 D HN 0.402 nan 8.370 nan 0.000 0.452 353 Q N -1.085 118.737 119.800 0.036 0.000 2.408 353 Q HA 0.051 4.394 4.340 0.004 0.000 0.205 353 Q C 1.923 177.932 176.000 0.015 0.000 0.919 353 Q CA 0.040 55.862 55.803 0.032 0.000 0.932 353 Q CB 0.056 28.802 28.738 0.014 0.000 1.058 353 Q HN 0.294 nan 8.270 nan 0.000 0.517 354 L N 0.292 121.481 121.223 -0.055 0.000 2.102 354 L HA 0.128 4.470 4.340 0.004 0.000 0.202 354 L C 1.863 178.709 176.870 -0.039 0.000 1.076 354 L CA 1.331 56.123 54.840 -0.080 0.000 0.761 354 L CB -0.516 41.435 42.059 -0.179 0.000 0.921 354 L HN 0.089 nan 8.230 nan 0.000 0.444 355 F N 0.963 120.911 119.950 -0.003 0.000 2.048 355 F HA -0.301 4.228 4.527 0.004 0.000 0.296 355 F C -0.056 175.733 175.800 -0.018 0.000 1.109 355 F CA 2.390 60.369 58.000 -0.035 0.000 1.214 355 F CB -2.216 36.765 39.000 -0.031 0.000 0.963 355 F HN 0.218 nan 8.300 nan 0.000 0.491 356 P HA -0.183 nan 4.420 nan 0.000 0.215 356 P C 1.814 179.185 177.300 0.119 0.000 1.153 356 P CA 1.763 64.942 63.100 0.131 0.000 0.853 356 P CB -0.255 31.508 31.700 0.104 0.000 0.788 357 L N -0.656 120.633 121.223 0.110 0.000 2.046 357 L HA -0.138 4.204 4.340 0.004 0.000 0.208 357 L C 2.844 179.820 176.870 0.177 0.000 1.077 357 L CA 1.648 56.561 54.840 0.122 0.000 0.747 357 L CB -1.268 40.844 42.059 0.089 0.000 0.896 357 L HN -0.041 nan 8.230 nan 0.000 0.432 358 A N 0.147 123.055 122.820 0.145 0.000 1.898 358 A HA -0.242 4.080 4.320 0.004 0.000 0.216 358 A C 2.414 180.108 177.584 0.183 0.000 1.181 358 A CA 1.883 54.007 52.037 0.145 0.000 0.620 358 A CB -0.417 18.456 19.000 -0.212 0.000 0.819 358 A HN 0.319 nan 8.150 nan 0.000 0.442 359 K N 0.014 120.492 120.400 0.131 0.000 2.057 359 K HA -0.195 4.128 4.320 0.004 0.000 0.207 359 K C 1.887 178.587 176.600 0.167 0.000 1.049 359 K CA 1.663 58.028 56.287 0.130 0.000 0.931 359 K CB -0.205 32.349 32.500 0.091 0.000 0.714 359 K HN 0.656 nan 8.250 nan 0.000 0.440 360 E N -0.076 120.227 120.200 0.172 0.000 2.058 360 E HA -0.230 4.122 4.350 0.004 0.000 0.194 360 E C 1.934 178.652 176.600 0.196 0.000 0.997 360 E CA 1.398 57.898 56.400 0.166 0.000 0.801 360 E CB -0.338 29.451 29.700 0.148 0.000 0.746 360 E HN 0.296 nan 8.360 nan 0.000 0.450 361 F N 1.941 121.965 119.950 0.124 0.000 2.046 361 F HA -0.191 4.339 4.527 0.004 0.000 0.297 361 F C 2.077 177.977 175.800 0.167 0.000 1.123 361 F CA 1.461 59.551 58.000 0.150 0.000 1.199 361 F CB -0.434 38.665 39.000 0.165 0.000 0.972 361 F HN -0.117 nan 8.300 nan 0.000 0.474 362 L N 0.037 121.277 121.223 0.028 0.000 2.081 362 L HA -0.266 4.076 4.340 0.004 0.000 0.212 362 L C 2.179 179.051 176.870 0.004 0.000 1.080 362 L CA 1.551 56.404 54.840 0.021 0.000 0.754 362 L CB -0.946 41.238 42.059 0.208 0.000 0.893 362 L HN 0.155 nan 8.230 nan 0.000 0.433 363 D N -0.256 120.191 120.400 0.078 0.000 2.097 363 D HA -0.189 4.453 4.640 0.004 0.000 0.195 363 D C 2.348 178.680 176.300 0.054 0.000 0.989 363 D CA 1.150 55.242 54.000 0.154 0.000 0.827 363 D CB -0.142 40.849 40.800 0.319 0.000 0.966 363 D HN 0.382 nan 8.370 nan 0.000 0.456 364 Q N -0.858 118.916 119.800 -0.044 0.000 2.084 364 Q HA -0.186 4.156 4.340 0.004 0.000 0.202 364 Q C 2.022 177.824 176.000 -0.331 0.000 0.978 364 Q CA 1.097 56.834 55.803 -0.111 0.000 0.844 364 Q CB -0.246 28.470 28.738 -0.037 0.000 0.898 364 Q HN 0.378 nan 8.270 nan 0.000 0.426 365 Y N 0.025 119.885 120.300 -0.734 0.000 2.070 365 Y HA -0.311 4.242 4.550 0.004 0.000 0.280 365 Y C 1.735 177.167 175.900 -0.781 0.000 1.148 365 Y CA 1.646 59.045 58.100 -1.168 0.000 1.125 365 Y CB -0.549 37.178 38.460 -1.222 0.000 0.975 365 Y HN 0.094 nan 8.280 nan 0.000 0.492 366 Y N -0.073 119.798 120.300 -0.715 0.000 2.333 366 Y HA -0.208 4.345 4.550 0.004 0.000 0.290 366 Y C 2.726 178.385 175.900 -0.401 0.000 1.144 366 Y CA 1.692 59.387 58.100 -0.676 0.000 1.228 366 Y CB -0.437 37.499 38.460 -0.872 0.000 0.985 366 Y HN 0.126 nan 8.280 nan 0.000 0.542 367 S N -0.810 114.809 115.700 -0.136 0.000 2.387 367 S HA -0.190 4.283 4.470 0.004 0.000 0.226 367 S C 2.256 176.756 174.600 -0.167 0.000 1.026 367 S CA 1.188 59.353 58.200 -0.059 0.000 0.972 367 S CB -0.590 62.570 63.200 -0.066 0.000 0.814 367 S HN 0.631 nan 8.310 nan 0.000 0.477 368 S N 2.786 118.317 115.700 -0.281 0.000 2.399 368 S HA -0.076 4.396 4.470 0.004 0.000 0.231 368 S C 1.661 176.114 174.600 -0.244 0.000 1.022 368 S CA 1.175 59.250 58.200 -0.209 0.000 0.983 368 S CB -0.877 62.214 63.200 -0.182 0.000 0.803 368 S HN 0.737 nan 8.310 nan 0.000 0.480 369 I N -3.093 117.219 120.570 -0.429 0.000 3.861 369 I HA 0.381 4.553 4.170 0.004 0.000 0.329 369 I C -0.326 175.672 176.117 -0.197 0.000 1.321 369 I CA -0.455 60.635 61.300 -0.350 0.000 1.126 369 I CB -0.188 37.476 38.000 -0.561 0.000 1.018 369 I HN -0.115 nan 8.210 nan 0.000 0.407 370 K N 2.341 122.660 120.400 -0.134 0.000 3.150 370 K HA -0.140 4.183 4.320 0.004 0.000 0.267 370 K C -0.117 176.482 176.600 -0.002 0.000 1.028 370 K CA 0.442 56.702 56.287 -0.045 0.000 0.753 370 K CB -1.455 31.023 32.500 -0.037 0.000 1.288 370 K HN 0.580 nan 8.250 nan 0.000 0.473 371 R N -0.320 120.198 120.500 0.030 0.000 2.615 371 R HA 0.170 4.512 4.340 0.004 0.000 0.448 371 R C -0.003 176.415 176.300 0.197 0.000 1.009 371 R CA -0.482 55.687 56.100 0.116 0.000 1.111 371 R CB -0.065 30.326 30.300 0.152 0.000 1.461 371 R HN 0.149 nan 8.270 nan 0.000 0.587 372 F N 1.186 121.169 119.950 0.054 0.000 2.538 372 F HA 0.277 4.806 4.527 0.004 0.000 0.371 372 F C 1.495 177.403 175.800 0.179 0.000 1.087 372 F CA 1.940 60.020 58.000 0.134 0.000 1.250 372 F CB 0.756 39.784 39.000 0.048 0.000 1.110 372 F HN 0.544 nan 8.300 nan 0.000 0.570 373 G N 2.969 111.629 108.800 -0.233 0.000 2.234 373 G HA2 -0.333 3.629 3.960 0.004 0.000 0.260 373 G HA3 -0.333 3.629 3.960 0.004 0.000 0.260 373 G C 0.503 175.311 174.900 -0.153 0.000 0.987 373 G CA 0.422 45.358 45.100 -0.275 0.000 0.625 373 G HN 1.215 nan 8.290 nan 0.000 0.532 374 S N -0.250 115.422 115.700 -0.046 0.000 2.611 374 S HA 0.300 4.773 4.470 0.004 0.000 0.252 374 S C 1.380 175.916 174.600 -0.105 0.000 1.369 374 S CA 0.995 59.175 58.200 -0.034 0.000 0.975 374 S CB 1.104 64.327 63.200 0.039 0.000 0.937 374 S HN 0.601 nan 8.310 nan 0.000 0.584 375 K N 0.033 120.391 120.400 -0.070 0.000 2.228 375 K HA 0.068 4.391 4.320 0.004 0.000 0.202 375 K C 2.187 178.732 176.600 -0.091 0.000 1.051 375 K CA 0.835 57.068 56.287 -0.089 0.000 0.960 375 K CB -0.739 31.730 32.500 -0.052 0.000 0.743 375 K HN 0.718 nan 8.250 nan 0.000 0.458 376 A N 0.483 123.279 122.820 -0.040 0.000 1.930 376 A HA -0.202 4.120 4.320 0.004 0.000 0.217 376 A C 1.977 179.447 177.584 -0.191 0.000 1.175 376 A CA 1.560 53.600 52.037 0.004 0.000 0.627 376 A CB -0.836 18.261 19.000 0.161 0.000 0.815 376 A HN 0.595 nan 8.150 nan 0.000 0.443 377 H N -1.233 117.465 119.070 -0.619 0.000 2.270 377 H HA -0.117 4.441 4.556 0.004 0.000 0.299 377 H C 2.069 176.991 175.328 -0.676 0.000 1.077 377 H CA 1.502 56.773 56.048 -1.295 0.000 1.294 377 H CB -0.090 29.049 29.762 -1.039 0.000 1.371 377 H HN 0.302 nan 8.280 nan 0.000 0.491 378 M N 1.004 120.314 119.600 -0.484 0.000 2.108 378 M HA -0.167 4.315 4.480 0.004 0.000 0.261 378 M C 1.672 177.824 176.300 -0.248 0.000 1.066 378 M CA 1.213 56.260 55.300 -0.422 0.000 1.107 378 M CB -0.785 31.617 32.600 -0.330 0.000 1.356 378 M HN 0.379 nan 8.290 nan 0.000 0.406 379 D N -0.375 119.920 120.400 -0.175 0.000 2.144 379 D HA -0.150 4.492 4.640 0.004 0.000 0.199 379 D C 2.086 178.346 176.300 -0.067 0.000 0.984 379 D CA 1.057 54.998 54.000 -0.097 0.000 0.834 379 D CB -0.309 40.458 40.800 -0.055 0.000 0.955 379 D HN 0.162 nan 8.370 nan 0.000 0.465 380 R N 0.891 121.350 120.500 -0.068 0.000 2.081 380 R HA -0.031 4.311 4.340 0.004 0.000 0.235 380 R C 2.314 178.607 176.300 -0.011 0.000 1.131 380 R CA 0.958 57.064 56.100 0.010 0.000 0.960 380 R CB -0.856 29.498 30.300 0.091 0.000 0.856 380 R HN 0.185 nan 8.270 nan 0.000 0.436 381 L N 0.102 121.284 121.223 -0.068 0.000 2.046 381 L HA -0.143 4.199 4.340 0.004 0.000 0.208 381 L C 2.578 179.408 176.870 -0.068 0.000 1.077 381 L CA 1.981 56.779 54.840 -0.071 0.000 0.747 381 L CB -0.548 41.425 42.059 -0.143 0.000 0.896 381 L HN 0.388 nan 8.230 nan 0.000 0.432 382 E N 0.197 120.348 120.200 -0.081 0.000 2.051 382 E HA -0.281 4.072 4.350 0.004 0.000 0.192 382 E C 2.128 178.714 176.600 -0.025 0.000 0.991 382 E CA 1.314 57.677 56.400 -0.062 0.000 0.799 382 E CB 0.049 29.706 29.700 -0.071 0.000 0.748 382 E HN 0.427 nan 8.360 nan 0.000 0.449 383 E N -0.112 120.081 120.200 -0.013 0.000 2.058 383 E HA -0.189 4.163 4.350 0.004 0.000 0.194 383 E C 2.115 178.730 176.600 0.025 0.000 0.997 383 E CA 1.516 57.924 56.400 0.015 0.000 0.801 383 E CB 0.115 29.833 29.700 0.030 0.000 0.746 383 E HN 0.161 nan 8.360 nan 0.000 0.450 384 V N 1.440 121.354 119.914 0.001 0.000 2.295 384 V HA -0.286 3.836 4.120 0.004 0.000 0.246 384 V C 1.939 178.017 176.094 -0.027 0.000 1.049 384 V CA 2.283 64.546 62.300 -0.063 0.000 1.024 384 V CB -0.776 30.908 31.823 -0.232 0.000 0.648 384 V HN 0.340 nan 8.190 nan 0.000 0.447 385 N N -0.301 118.422 118.700 0.038 0.000 2.120 385 N HA -0.189 4.554 4.740 0.004 0.000 0.188 385 N C 1.873 177.512 175.510 0.216 0.000 1.024 385 N CA 1.237 54.416 53.050 0.214 0.000 0.852 385 N CB -0.155 38.384 38.487 0.087 0.000 1.003 385 N HN 0.490 nan 8.380 nan 0.000 0.424 386 K N 1.066 121.522 120.400 0.092 0.000 2.009 386 K HA -0.207 4.115 4.320 0.004 0.000 0.210 386 K C 1.961 178.615 176.600 0.089 0.000 1.049 386 K CA 1.178 57.511 56.287 0.076 0.000 0.929 386 K CB -0.151 32.371 32.500 0.037 0.000 0.714 386 K HN 0.247 nan 8.250 nan 0.000 0.440 387 E N 0.982 121.227 120.200 0.075 0.000 2.097 387 E HA -0.221 4.131 4.350 0.004 0.000 0.196 387 E C 1.997 178.637 176.600 0.067 0.000 1.000 387 E CA 1.184 57.628 56.400 0.073 0.000 0.804 387 E CB -0.025 29.731 29.700 0.093 0.000 0.740 387 E HN 0.251 nan 8.360 nan 0.000 0.454 388 I N 0.662 121.265 120.570 0.054 0.000 2.113 388 I HA -0.271 3.902 4.170 0.004 0.000 0.238 388 I C 2.682 178.782 176.117 -0.030 0.000 1.070 388 I CA 1.577 62.841 61.300 -0.059 0.000 1.332 388 I CB -0.362 37.439 38.000 -0.331 0.000 1.044 388 I HN 0.225 nan 8.210 nan 0.000 0.402 389 E N 0.335 120.624 120.200 0.148 0.000 2.160 389 E HA -0.273 4.079 4.350 0.004 0.000 0.195 389 E C 2.199 178.853 176.600 0.090 0.000 0.991 389 E CA 1.611 58.131 56.400 0.201 0.000 0.810 389 E CB 0.005 29.877 29.700 0.287 0.000 0.742 389 E HN 0.353 nan 8.360 nan 0.000 0.466 390 S N -1.035 114.708 115.700 0.071 0.000 2.377 390 S HA -0.090 4.382 4.470 0.004 0.000 0.223 390 S C 1.956 176.572 174.600 0.027 0.000 1.030 390 S CA 1.716 59.943 58.200 0.045 0.000 0.970 390 S CB -0.108 63.119 63.200 0.044 0.000 0.830 390 S HN 0.509 nan 8.310 nan 0.000 0.473 391 T N -3.615 110.951 114.554 0.019 0.000 3.004 391 T HA 0.387 4.739 4.350 0.004 0.000 0.266 391 T C 0.604 175.294 174.700 -0.016 0.000 0.986 391 T CA 0.766 62.869 62.100 0.004 0.000 0.902 391 T CB 0.119 68.994 68.868 0.011 0.000 1.118 391 T HN 0.247 nan 8.240 nan 0.000 0.522 392 S N -0.316 115.364 115.700 -0.033 0.000 3.171 392 S HA -0.120 4.352 4.470 0.004 0.000 0.279 392 S C 0.185 174.739 174.600 -0.076 0.000 1.294 392 S CA 1.220 59.377 58.200 -0.073 0.000 1.077 392 S CB -1.986 61.182 63.200 -0.053 0.000 1.298 392 S HN 1.061 nan 8.310 nan 0.000 0.666 393 T N -0.943 113.594 114.554 -0.028 0.000 2.647 393 T HA 0.653 5.005 4.350 0.004 0.000 0.302 393 T C -2.207 172.595 174.700 0.170 0.000 1.389 393 T CA 0.087 62.203 62.100 0.026 0.000 1.037 393 T CB 1.287 70.126 68.868 -0.049 0.000 1.755 393 T HN 0.979 nan 8.240 nan 0.000 0.467 394 Y N -0.400 119.857 120.300 -0.072 0.000 2.662 394 Y HA 0.726 5.278 4.550 0.004 0.000 0.334 394 Y C -1.709 174.179 175.900 -0.020 0.000 1.185 394 Y CA -1.256 56.825 58.100 -0.032 0.000 1.074 394 Y CB 0.806 39.258 38.460 -0.012 0.000 1.330 394 Y HN 0.423 nan 8.280 nan 0.000 0.458 395 Q N 3.022 122.835 119.800 0.021 0.000 2.256 395 Q HA 0.515 4.857 4.340 0.004 0.000 0.257 395 Q C -0.816 175.193 176.000 0.015 0.000 0.936 395 Q CA -0.778 54.989 55.803 -0.060 0.000 0.903 395 Q CB 2.645 31.388 28.738 0.009 0.000 1.263 395 Q HN 0.817 nan 8.270 nan 0.000 0.440 396 L N 1.922 123.120 121.223 -0.043 0.000 2.395 396 L HA 0.292 4.635 4.340 0.004 0.000 0.269 396 L C 0.804 177.696 176.870 0.037 0.000 1.133 396 L CA -0.624 54.240 54.840 0.041 0.000 0.812 396 L CB 0.455 42.514 42.059 -0.001 0.000 1.125 396 L HN 0.214 nan 8.230 nan 0.000 0.452 397 K N 1.220 121.643 120.400 0.040 0.000 2.138 397 K HA 0.059 4.382 4.320 0.004 0.000 0.251 397 K C 0.368 176.955 176.600 -0.023 0.000 1.015 397 K CA -0.365 55.929 56.287 0.011 0.000 0.917 397 K CB 0.735 33.236 32.500 0.002 0.000 1.021 397 K HN 0.455 nan 8.250 nan 0.000 0.485 398 D N 0.605 120.995 120.400 -0.017 0.000 2.123 398 D HA -0.157 4.485 4.640 0.004 0.000 0.196 398 D C 1.711 177.995 176.300 -0.026 0.000 0.992 398 D CA 2.100 56.084 54.000 -0.027 0.000 0.833 398 D CB -0.266 40.526 40.800 -0.014 0.000 0.954 398 D HN 0.737 nan 8.370 nan 0.000 0.455 399 T N -0.954 113.587 114.554 -0.022 0.000 2.720 399 T HA -0.165 4.188 4.350 0.004 0.000 0.268 399 T C 1.751 176.421 174.700 -0.050 0.000 1.037 399 T CA 1.246 63.348 62.100 0.004 0.000 1.144 399 T CB -0.429 68.467 68.868 0.047 0.000 0.864 399 T HN 0.250 nan 8.240 nan 0.000 0.444 400 E N 0.863 120.926 120.200 -0.228 0.000 2.107 400 E HA 0.049 4.401 4.350 0.004 0.000 0.191 400 E C 2.106 178.777 176.600 0.118 0.000 0.982 400 E CA 0.717 56.972 56.400 -0.241 0.000 0.809 400 E CB -0.283 29.292 29.700 -0.207 0.000 0.756 400 E HN 0.310 nan 8.360 nan 0.000 0.459 401 L N 1.142 122.368 121.223 0.005 0.000 2.017 401 L HA -0.148 4.194 4.340 0.004 0.000 0.208 401 L C 2.062 178.914 176.870 -0.030 0.000 1.073 401 L CA 1.533 56.328 54.840 -0.075 0.000 0.745 401 L CB -0.191 41.773 42.059 -0.158 0.000 0.894 401 L HN 0.093 nan 8.230 nan 0.000 0.432 402 I N -1.683 118.898 120.570 0.019 0.000 2.179 402 I HA -0.347 3.826 4.170 0.004 0.000 0.242 402 I C 2.392 178.607 176.117 0.163 0.000 1.088 402 I CA 1.759 63.088 61.300 0.048 0.000 1.357 402 I CB -0.510 37.517 38.000 0.046 0.000 1.051 402 I HN 0.363 nan 8.210 nan 0.000 0.409 403 Y N 1.672 122.067 120.300 0.158 0.000 2.145 403 Y HA -0.201 4.352 4.550 0.004 0.000 0.286 403 Y C 2.396 178.518 175.900 0.370 0.000 1.145 403 Y CA 1.695 59.980 58.100 0.308 0.000 1.148 403 Y CB -0.837 37.812 38.460 0.315 0.000 0.981 403 Y HN 0.085 nan 8.280 nan 0.000 0.507 404 G N -0.081 108.925 108.800 0.344 0.000 2.421 404 G HA2 -0.283 3.680 3.960 0.004 0.000 0.216 404 G HA3 -0.283 3.680 3.960 0.004 0.000 0.216 404 G C 1.809 176.695 174.900 -0.024 0.000 1.171 404 G CA 1.100 46.309 45.100 0.181 0.000 0.775 404 G HN 0.629 nan 8.290 nan 0.000 0.543 405 A N 0.721 123.514 122.820 -0.046 0.000 1.902 405 A HA 0.015 4.337 4.320 0.004 0.000 0.217 405 A C 2.304 179.934 177.584 0.077 0.000 1.181 405 A CA 1.963 53.965 52.037 -0.059 0.000 0.623 405 A CB -0.359 18.607 19.000 -0.057 0.000 0.818 405 A HN 0.373 nan 8.150 nan 0.000 0.443 406 K N -1.362 119.120 120.400 0.135 0.000 2.057 406 K HA -0.176 4.146 4.320 0.004 0.000 0.207 406 K C 1.914 178.561 176.600 0.078 0.000 1.049 406 K CA 1.781 58.221 56.287 0.255 0.000 0.931 406 K CB -0.290 32.393 32.500 0.305 0.000 0.714 406 K HN 0.651 nan 8.250 nan 0.000 0.440 407 H N -0.356 118.641 119.070 -0.121 0.000 2.462 407 H HA 0.062 4.621 4.556 0.004 0.000 0.292 407 H C 1.818 177.029 175.328 -0.195 0.000 1.049 407 H CA 1.058 56.925 56.048 -0.302 0.000 1.334 407 H CB 0.041 29.540 29.762 -0.439 0.000 1.404 407 H HN 0.245 nan 8.280 nan 0.000 0.544 408 A N 0.308 123.074 122.820 -0.090 0.000 1.898 408 A HA -0.191 4.131 4.320 0.004 0.000 0.216 408 A C 2.000 179.644 177.584 0.101 0.000 1.181 408 A CA 1.340 53.248 52.037 -0.214 0.000 0.620 408 A CB -0.873 17.659 19.000 -0.780 0.000 0.819 408 A HN 0.590 nan 8.150 nan 0.000 0.442 409 W N 0.959 122.282 121.300 0.038 0.000 2.381 409 W HA -0.092 4.570 4.660 0.004 0.000 0.301 409 W C 2.304 178.769 176.519 -0.090 0.000 1.205 409 W CA 1.412 58.784 57.345 0.045 0.000 1.285 409 W CB -0.632 28.845 29.460 0.028 0.000 1.133 409 W HN 0.362 nan 8.180 nan 0.000 0.521 410 R N 0.298 120.681 120.500 -0.194 0.000 2.127 410 R HA -0.165 4.177 4.340 0.004 0.000 0.238 410 R C 1.394 177.494 176.300 -0.333 0.000 1.134 410 R CA 1.726 57.454 56.100 -0.620 0.000 0.975 410 R CB -0.421 29.048 30.300 -1.386 0.000 0.865 410 R HN 0.078 nan 8.270 nan 0.000 0.447 411 N N 0.100 118.691 118.700 -0.182 0.000 2.336 411 N HA 0.041 4.784 4.740 0.004 0.000 0.189 411 N C -0.461 175.020 175.510 -0.049 0.000 1.113 411 N CA 0.482 53.466 53.050 -0.111 0.000 0.858 411 N CB 0.758 39.196 38.487 -0.083 0.000 0.970 411 N HN 0.124 nan 8.380 nan 0.000 0.471 412 A N 1.208 124.046 122.820 0.029 0.000 2.545 412 A HA 0.164 4.486 4.320 0.004 0.000 0.297 412 A C 1.437 179.021 177.584 0.001 0.000 1.340 412 A CA -0.195 51.865 52.037 0.038 0.000 1.016 412 A CB -0.248 18.825 19.000 0.121 0.000 1.122 412 A HN 0.279 nan 8.150 nan 0.000 0.537 413 S N 2.719 118.383 115.700 -0.061 0.000 2.442 413 S HA -0.178 4.295 4.470 0.004 0.000 0.236 413 S C 1.483 176.052 174.600 -0.051 0.000 1.007 413 S CA 1.191 59.357 58.200 -0.057 0.000 0.965 413 S CB -0.220 62.915 63.200 -0.110 0.000 0.773 413 S HN 0.768 nan 8.310 nan 0.000 0.504 414 R N -0.358 120.084 120.500 -0.097 0.000 2.310 414 R HA 0.257 4.599 4.340 0.004 0.000 0.202 414 R C 0.264 176.596 176.300 0.053 0.000 0.933 414 R CA 0.069 56.138 56.100 -0.052 0.000 1.054 414 R CB -0.179 29.914 30.300 -0.346 0.000 0.985 414 R HN 0.435 nan 8.270 nan 0.000 0.489 415 C N 0.613 119.927 119.300 0.023 0.000 2.285 415 C HA 0.228 4.690 4.460 0.004 0.000 0.335 415 C C 1.864 176.836 174.990 -0.030 0.000 1.267 415 C CA -0.666 58.387 59.018 0.059 0.000 1.762 415 C CB 0.634 28.467 27.740 0.156 0.000 2.365 415 C HN 0.270 nan 8.230 nan 0.000 0.527 416 V N 6.044 125.896 119.914 -0.103 0.000 3.461 416 V HA 0.207 4.330 4.120 0.004 0.000 0.267 416 V C 1.780 177.923 176.094 0.083 0.000 1.186 416 V CA 2.064 64.220 62.300 -0.240 0.000 1.154 416 V CB -0.120 31.567 31.823 -0.226 0.000 0.802 416 V HN 1.083 nan 8.190 nan 0.000 0.474 417 G N -0.641 108.228 108.800 0.116 0.000 3.284 417 G HA2 0.029 3.992 3.960 0.004 0.000 0.236 417 G HA3 0.029 3.992 3.960 0.004 0.000 0.236 417 G C 1.272 176.219 174.900 0.080 0.000 1.158 417 G CA -0.305 44.872 45.100 0.127 0.000 0.774 417 G HN 0.443 nan 8.290 nan 0.000 0.545 418 R N -0.118 120.386 120.500 0.007 0.000 2.341 418 R HA 0.083 4.425 4.340 0.004 0.000 0.213 418 R C 2.007 177.837 176.300 -0.782 0.000 1.082 418 R CA 0.227 56.070 56.100 -0.427 0.000 1.017 418 R CB -0.212 29.935 30.300 -0.254 0.000 0.860 418 R HN 0.431 nan 8.270 nan 0.000 0.473 419 I N 1.071 121.269 120.570 -0.620 0.000 2.567 419 I HA -0.258 3.914 4.170 0.004 0.000 0.257 419 I C 1.228 177.154 176.117 -0.319 0.000 1.184 419 I CA 1.319 62.328 61.300 -0.484 0.000 1.451 419 I CB 0.140 38.087 38.000 -0.088 0.000 1.089 419 I HN 0.225 nan 8.210 nan 0.000 0.441 420 Q N 0.467 120.048 119.800 -0.365 0.000 2.403 420 Q HA -0.104 4.239 4.340 0.004 0.000 0.203 420 Q C 1.614 177.120 176.000 -0.823 0.000 0.932 420 Q CA 0.342 55.928 55.803 -0.362 0.000 0.945 420 Q CB -0.214 28.493 28.738 -0.053 0.000 1.045 420 Q HN 0.779 nan 8.270 nan 0.000 0.511 421 W N 1.494 122.024 121.300 -1.285 0.000 2.308 421 W HA -0.254 4.408 4.660 0.004 0.000 0.301 421 W C 1.355 177.523 176.519 -0.585 0.000 1.220 421 W CA 1.658 58.122 57.345 -1.469 0.000 1.240 421 W CB -1.201 27.576 29.460 -1.139 0.000 1.142 421 W HN 0.178 nan 8.180 nan 0.000 0.521 422 S N 0.916 115.711 115.700 -1.507 0.000 2.515 422 S HA -0.047 4.426 4.470 0.004 0.000 0.231 422 S C 1.277 175.586 174.600 -0.484 0.000 0.987 422 S CA 0.830 58.296 58.200 -1.223 0.000 0.936 422 S CB -0.468 61.911 63.200 -1.368 0.000 0.766 422 S HN 0.355 nan 8.310 nan 0.000 0.528 423 K N 1.036 121.250 120.400 -0.309 0.000 2.577 423 K HA 0.344 4.667 4.320 0.004 0.000 0.210 423 K C -0.438 176.205 176.600 0.071 0.000 1.048 423 K CA -0.365 55.871 56.287 -0.085 0.000 1.188 423 K CB 0.081 32.563 32.500 -0.030 0.000 0.910 423 K HN 0.275 nan 8.250 nan 0.000 0.483 424 L N 1.787 123.086 121.223 0.126 0.000 2.367 424 L HA 0.093 4.435 4.340 0.004 0.000 0.275 424 L C -0.211 176.652 176.870 -0.012 0.000 1.129 424 L CA 0.040 54.990 54.840 0.183 0.000 0.839 424 L CB 0.720 42.969 42.059 0.317 0.000 1.133 424 L HN 0.076 nan 8.230 nan 0.000 0.453 425 Q N 3.869 123.605 119.800 -0.106 0.000 2.296 425 Q HA 0.457 4.800 4.340 0.004 0.000 0.257 425 Q C -1.512 174.155 176.000 -0.556 0.000 0.942 425 Q CA -0.276 55.312 55.803 -0.358 0.000 0.939 425 Q CB 1.190 29.651 28.738 -0.461 0.000 1.198 425 Q HN 0.537 nan 8.270 nan 0.000 0.429 426 V N 5.926 125.533 119.914 -0.511 0.000 2.370 426 V HA 0.420 4.542 4.120 0.004 0.000 0.279 426 V C -0.746 175.039 176.094 -0.515 0.000 1.029 426 V CA -0.546 61.496 62.300 -0.430 0.000 0.870 426 V CB 0.446 32.140 31.823 -0.214 0.000 0.984 426 V HN 0.654 nan 8.190 nan 0.000 0.451 427 F N 2.677 122.501 119.950 -0.211 0.000 2.385 427 F HA 0.367 4.896 4.527 0.004 0.000 0.360 427 F C 0.498 176.145 175.800 -0.255 0.000 1.122 427 F CA -1.266 56.609 58.000 -0.208 0.000 1.090 427 F CB 1.072 39.957 39.000 -0.192 0.000 1.150 427 F HN 0.433 nan 8.300 nan 0.000 0.472 428 D N 3.422 123.805 120.400 -0.027 0.000 2.402 428 D HA 0.312 4.954 4.640 0.004 0.000 0.235 428 D C 0.236 176.382 176.300 -0.257 0.000 1.226 428 D CA 0.111 54.019 54.000 -0.154 0.000 0.918 428 D CB 0.916 41.662 40.800 -0.090 0.000 1.043 428 D HN 0.592 nan 8.370 nan 0.000 0.506 429 A N 4.592 127.079 122.820 -0.554 0.000 2.684 429 A HA 0.155 4.478 4.320 0.004 0.000 0.288 429 A C 1.653 178.936 177.584 -0.502 0.000 1.337 429 A CA -0.394 51.059 52.037 -0.973 0.000 0.946 429 A CB -0.083 17.834 19.000 -1.804 0.000 1.093 429 A HN 0.517 nan 8.150 nan 0.000 0.543 430 R N 0.414 120.751 120.500 -0.272 0.000 2.280 430 R HA -0.083 4.260 4.340 0.004 0.000 0.207 430 R C 0.606 176.852 176.300 -0.091 0.000 1.043 430 R CA 1.217 57.224 56.100 -0.154 0.000 1.006 430 R CB 0.058 30.314 30.300 -0.074 0.000 0.885 430 R HN 0.682 nan 8.270 nan 0.000 0.467 431 D N -0.849 119.527 120.400 -0.040 0.000 2.339 431 D HA -0.051 4.591 4.640 0.004 0.000 0.217 431 D C 0.264 176.630 176.300 0.111 0.000 1.050 431 D CA -0.266 53.763 54.000 0.048 0.000 0.856 431 D CB -0.494 40.358 40.800 0.087 0.000 0.922 431 D HN -0.022 nan 8.370 nan 0.000 0.518 432 C N 1.355 120.707 119.300 0.086 0.000 2.637 432 C HA 0.443 4.906 4.460 0.004 0.000 0.418 432 C C 1.853 177.001 174.990 0.264 0.000 1.319 432 C CA 0.749 59.904 59.018 0.228 0.000 1.949 432 C CB -0.051 27.851 27.740 0.270 0.000 2.639 432 C HN 0.574 nan 8.230 nan 0.000 0.594 433 T N 0.406 115.162 114.554 0.336 0.000 2.969 433 T HA 0.258 4.611 4.350 0.004 0.000 0.258 433 T C 0.337 175.220 174.700 0.305 0.000 0.962 433 T CA 0.619 62.940 62.100 0.369 0.000 0.903 433 T CB -0.092 68.913 68.868 0.228 0.000 1.177 433 T HN 0.877 nan 8.240 nan 0.000 0.511 434 T N -1.712 113.004 114.554 0.271 0.000 2.901 434 T HA 0.801 5.153 4.350 0.004 0.000 0.293 434 T C 1.432 176.239 174.700 0.178 0.000 1.084 434 T CA -0.210 62.004 62.100 0.190 0.000 1.008 434 T CB 1.511 70.494 68.868 0.193 0.000 1.170 434 T HN 0.098 nan 8.240 nan 0.000 0.509 435 A N 0.309 123.214 122.820 0.141 0.000 1.940 435 A HA -0.090 4.232 4.320 0.004 0.000 0.219 435 A C 1.975 179.530 177.584 -0.048 0.000 1.176 435 A CA 2.001 54.096 52.037 0.096 0.000 0.631 435 A CB -1.473 17.654 19.000 0.211 0.000 0.814 435 A HN 1.008 nan 8.150 nan 0.000 0.446 436 H N -0.880 118.233 119.070 0.073 0.000 2.389 436 H HA 0.012 4.571 4.556 0.004 0.000 0.299 436 H C 2.364 177.677 175.328 -0.025 0.000 1.081 436 H CA 1.491 57.512 56.048 -0.046 0.000 1.345 436 H CB -0.282 29.567 29.762 0.146 0.000 1.393 436 H HN 0.485 nan 8.280 nan 0.000 0.520 437 G N -0.107 108.808 108.800 0.193 0.000 2.422 437 G HA2 -0.241 3.722 3.960 0.004 0.000 0.218 437 G HA3 -0.241 3.722 3.960 0.004 0.000 0.218 437 G C 1.585 176.646 174.900 0.269 0.000 1.146 437 G CA 0.880 46.108 45.100 0.212 0.000 0.769 437 G HN 0.295 nan 8.290 nan 0.000 0.547 438 M N -0.530 119.163 119.600 0.155 0.000 2.175 438 M HA 0.104 4.586 4.480 0.004 0.000 0.264 438 M C 2.271 178.634 176.300 0.105 0.000 1.063 438 M CA 1.014 56.368 55.300 0.089 0.000 1.119 438 M CB -0.348 32.076 32.600 -0.293 0.000 1.377 438 M HN 0.301 nan 8.290 nan 0.000 0.415 439 F N 1.248 121.003 119.950 -0.326 0.000 2.126 439 F HA -0.292 4.237 4.527 0.004 0.000 0.299 439 F C 2.098 177.789 175.800 -0.181 0.000 1.096 439 F CA 1.799 59.540 58.000 -0.432 0.000 1.255 439 F CB -0.150 38.216 39.000 -1.057 0.000 0.997 439 F HN 0.171 nan 8.300 nan 0.000 0.479 440 N N -0.490 118.049 118.700 -0.268 0.000 2.142 440 N HA -0.237 4.506 4.740 0.004 0.000 0.186 440 N C 1.752 177.091 175.510 -0.285 0.000 1.023 440 N CA 1.862 54.694 53.050 -0.363 0.000 0.852 440 N CB -0.645 37.697 38.487 -0.241 0.000 0.998 440 N HN 0.445 nan 8.380 nan 0.000 0.424 441 Y N 0.481 120.741 120.300 -0.066 0.000 2.165 441 Y HA -0.083 4.469 4.550 0.004 0.000 0.286 441 Y C 2.117 177.988 175.900 -0.047 0.000 1.155 441 Y CA 1.231 59.314 58.100 -0.030 0.000 1.164 441 Y CB -0.103 38.454 38.460 0.162 0.000 0.978 441 Y HN 0.124 nan 8.280 nan 0.000 0.513 442 I N -1.657 119.015 120.570 0.170 0.000 2.315 442 I HA -0.341 3.831 4.170 0.004 0.000 0.248 442 I C 2.278 178.357 176.117 -0.063 0.000 1.117 442 I CA 0.777 62.122 61.300 0.075 0.000 1.404 442 I CB -0.513 37.541 38.000 0.090 0.000 1.071 442 I HN 0.330 nan 8.210 nan 0.000 0.419 443 C N 0.938 120.091 119.300 -0.245 0.000 2.429 443 C HA -0.130 4.332 4.460 0.004 0.000 0.277 443 C C 2.615 177.514 174.990 -0.152 0.000 1.262 443 C CA 0.881 59.730 59.018 -0.280 0.000 1.733 443 C CB -1.335 26.089 27.740 -0.527 0.000 2.010 443 C HN 0.554 nan 8.230 nan 0.000 0.483 444 N N -0.218 118.375 118.700 -0.178 0.000 2.244 444 N HA -0.130 4.613 4.740 0.004 0.000 0.183 444 N C 1.429 176.867 175.510 -0.119 0.000 1.016 444 N CA 1.249 54.189 53.050 -0.184 0.000 0.866 444 N CB -0.778 37.519 38.487 -0.317 0.000 0.980 444 N HN 0.767 nan 8.380 nan 0.000 0.430 445 H N 0.242 119.201 119.070 -0.185 0.000 2.326 445 H HA 0.029 4.588 4.556 0.004 0.000 0.301 445 H C 1.840 177.229 175.328 0.102 0.000 1.081 445 H CA 1.189 57.217 56.048 -0.035 0.000 1.334 445 H CB 0.189 29.973 29.762 0.037 0.000 1.385 445 H HN -0.122 nan 8.280 nan 0.000 0.504 446 V N 1.070 121.140 119.914 0.260 0.000 2.295 446 V HA -0.248 3.874 4.120 0.004 0.000 0.246 446 V C 2.493 178.677 176.094 0.150 0.000 1.049 446 V CA 2.230 64.639 62.300 0.182 0.000 1.024 446 V CB -0.500 31.351 31.823 0.048 0.000 0.648 446 V HN 0.408 nan 8.190 nan 0.000 0.447 447 K N -1.012 119.445 120.400 0.095 0.000 2.026 447 K HA -0.235 4.087 4.320 0.004 0.000 0.208 447 K C 2.260 178.918 176.600 0.097 0.000 1.048 447 K CA 1.934 58.261 56.287 0.066 0.000 0.929 447 K CB -0.366 32.149 32.500 0.026 0.000 0.713 447 K HN 0.516 nan 8.250 nan 0.000 0.439 448 Y N 0.831 121.160 120.300 0.049 0.000 2.097 448 Y HA -0.265 4.287 4.550 0.004 0.000 0.282 448 Y C 2.002 177.978 175.900 0.128 0.000 1.152 448 Y CA 1.982 60.140 58.100 0.097 0.000 1.136 448 Y CB -0.584 37.977 38.460 0.169 0.000 0.975 448 Y HN 0.149 nan 8.280 nan 0.000 0.498 449 A N -0.821 122.124 122.820 0.209 0.000 1.933 449 A HA -0.164 4.159 4.320 0.004 0.000 0.218 449 A C 2.202 179.824 177.584 0.063 0.000 1.175 449 A CA 2.205 54.327 52.037 0.141 0.000 0.628 449 A CB -1.296 17.894 19.000 0.318 0.000 0.814 449 A HN 0.548 nan 8.150 nan 0.000 0.444 450 T N -0.184 114.415 114.554 0.076 0.000 2.777 450 T HA -0.105 4.248 4.350 0.004 0.000 0.266 450 T C 1.075 175.774 174.700 -0.002 0.000 1.040 450 T CA 1.194 63.330 62.100 0.059 0.000 1.141 450 T CB -0.415 68.490 68.868 0.062 0.000 0.868 450 T HN 0.629 nan 8.240 nan 0.000 0.444 451 N N 1.367 120.034 118.700 -0.054 0.000 2.699 451 N HA -0.223 4.519 4.740 0.004 0.000 0.256 451 N C -0.385 175.095 175.510 -0.050 0.000 0.993 451 N CA 0.610 53.607 53.050 -0.089 0.000 0.759 451 N CB -1.516 36.876 38.487 -0.158 0.000 0.906 451 N HN 0.569 nan 8.380 nan 0.000 0.541 452 K N -1.966 118.417 120.400 -0.028 0.000 3.016 452 K HA -0.239 4.084 4.320 0.004 0.000 0.262 452 K C 1.059 177.640 176.600 -0.032 0.000 1.043 452 K CA 1.014 57.285 56.287 -0.026 0.000 0.761 452 K CB -1.729 30.754 32.500 -0.029 0.000 1.230 452 K HN 0.927 nan 8.250 nan 0.000 0.485 453 G N 0.443 109.230 108.800 -0.022 0.000 2.232 453 G HA2 -0.336 3.626 3.960 0.004 0.000 0.226 453 G HA3 -0.336 3.626 3.960 0.004 0.000 0.226 453 G C -0.121 174.762 174.900 -0.029 0.000 0.996 453 G CA 0.153 45.237 45.100 -0.026 0.000 0.626 453 G HN 0.515 nan 8.290 nan 0.000 0.509 454 N N 1.130 119.803 118.700 -0.044 0.000 3.083 454 N HA 0.434 5.177 4.740 0.004 0.000 0.260 454 N C 0.225 175.707 175.510 -0.047 0.000 1.163 454 N CA -0.700 52.309 53.050 -0.068 0.000 1.060 454 N CB -0.070 38.373 38.487 -0.074 0.000 1.345 454 N HN 0.137 nan 8.380 nan 0.000 0.515 455 L N 2.269 123.495 121.223 0.005 0.000 2.543 455 L HA 0.047 4.390 4.340 0.004 0.000 0.285 455 L C 0.745 177.726 176.870 0.185 0.000 1.236 455 L CA 1.027 55.941 54.840 0.123 0.000 0.871 455 L CB 0.195 42.430 42.059 0.292 0.000 1.121 455 L HN 0.373 nan 8.230 nan 0.000 0.501 456 R N 1.019 121.619 120.500 0.167 0.000 2.513 456 R HA 0.409 4.751 4.340 0.004 0.000 0.301 456 R C -0.499 175.950 176.300 0.249 0.000 0.968 456 R CA -0.612 55.604 56.100 0.193 0.000 0.872 456 R CB 1.789 32.052 30.300 -0.063 0.000 1.177 456 R HN 0.756 nan 8.270 nan 0.000 0.444 457 S N 1.800 117.656 115.700 0.260 0.000 2.549 457 S HA 0.595 5.067 4.470 0.004 0.000 0.283 457 S C -0.027 174.614 174.600 0.068 0.000 1.320 457 S CA -0.351 57.899 58.200 0.083 0.000 1.058 457 S CB 1.363 64.556 63.200 -0.011 0.000 0.882 457 S HN 0.712 nan 8.310 nan 0.000 0.498 458 A N 2.841 125.654 122.820 -0.012 0.000 2.610 458 A HA 0.818 5.141 4.320 0.004 0.000 0.291 458 A C -1.190 176.356 177.584 -0.064 0.000 1.086 458 A CA -0.858 51.099 52.037 -0.134 0.000 0.677 458 A CB 1.171 20.052 19.000 -0.200 0.000 1.278 458 A HN 1.375 nan 8.150 nan 0.000 0.414 459 I N 0.092 120.607 120.570 -0.092 0.000 2.752 459 I HA 0.641 4.813 4.170 0.004 0.000 0.295 459 I C -1.217 174.963 176.117 0.105 0.000 1.219 459 I CA -0.049 61.336 61.300 0.141 0.000 1.030 459 I CB 2.403 40.458 38.000 0.091 0.000 1.259 459 I HN 0.593 nan 8.210 nan 0.000 0.423 460 T N 7.865 122.544 114.554 0.208 0.000 2.792 460 T HA 0.576 4.929 4.350 0.004 0.000 0.280 460 T C -0.387 174.120 174.700 -0.321 0.000 0.990 460 T CA -0.233 61.851 62.100 -0.026 0.000 0.960 460 T CB 0.907 69.789 68.868 0.024 0.000 0.939 460 T HN 0.305 nan 8.240 nan 0.000 0.439 461 I N 4.239 124.541 120.570 -0.447 0.000 2.354 461 I HA 0.393 4.565 4.170 0.004 0.000 0.286 461 I C -0.459 175.338 176.117 -0.534 0.000 1.007 461 I CA -0.671 60.371 61.300 -0.431 0.000 1.167 461 I CB 0.620 38.349 38.000 -0.452 0.000 1.320 461 I HN 0.461 nan 8.210 nan 0.000 0.458 462 F N 6.602 126.469 119.950 -0.138 0.000 2.375 462 F HA 0.403 4.933 4.527 0.004 0.000 0.313 462 F C -1.828 173.833 175.800 -0.230 0.000 1.176 462 F CA -2.359 55.471 58.000 -0.283 0.000 1.142 462 F CB -0.239 38.606 39.000 -0.258 0.000 1.275 462 F HN 0.238 nan 8.300 nan 0.000 0.544 463 P HA -0.049 nan 4.420 nan 0.000 0.261 463 P C -0.844 176.406 177.300 -0.083 0.000 1.173 463 P CA 0.017 62.956 63.100 -0.268 0.000 0.760 463 P CB 0.157 31.515 31.700 -0.570 0.000 0.783 464 Q N 3.505 123.213 119.800 -0.153 0.000 2.524 464 Q HA 0.070 4.413 4.340 0.004 0.000 0.246 464 Q C 0.189 176.058 176.000 -0.218 0.000 1.063 464 Q CA -0.417 55.071 55.803 -0.524 0.000 0.945 464 Q CB 0.691 28.806 28.738 -1.039 0.000 1.292 464 Q HN 0.354 nan 8.270 nan 0.000 0.518 465 R N 0.274 120.636 120.500 -0.231 0.000 2.594 465 R HA 0.075 4.417 4.340 0.004 0.000 0.272 465 R C 0.183 176.424 176.300 -0.098 0.000 1.074 465 R CA 0.786 56.837 56.100 -0.082 0.000 1.105 465 R CB 0.679 30.933 30.300 -0.078 0.000 1.008 465 R HN 0.970 nan 8.270 nan 0.000 0.472 466 T N -0.849 113.691 114.554 -0.024 0.000 3.518 466 T HA 0.006 4.358 4.350 0.004 0.000 0.211 466 T C 0.968 175.655 174.700 -0.023 0.000 0.940 466 T CA 0.275 62.349 62.100 -0.043 0.000 1.307 466 T CB -0.311 68.531 68.868 -0.044 0.000 1.392 466 T HN 0.713 nan 8.240 nan 0.000 0.382 467 D N 0.923 121.335 120.400 0.019 0.000 2.349 467 D HA 0.290 4.932 4.640 0.004 0.000 0.214 467 D C 1.643 177.974 176.300 0.052 0.000 1.063 467 D CA 0.778 54.799 54.000 0.034 0.000 0.847 467 D CB -0.267 40.564 40.800 0.052 0.000 0.933 467 D HN 0.951 nan 8.370 nan 0.000 0.513 468 G N 0.858 109.693 108.800 0.060 0.000 2.195 468 G HA2 -0.332 3.630 3.960 0.004 0.000 0.246 468 G HA3 -0.332 3.630 3.960 0.004 0.000 0.246 468 G C 1.015 175.939 174.900 0.040 0.000 0.984 468 G CA 0.392 45.514 45.100 0.036 0.000 0.633 468 G HN 0.459 nan 8.290 nan 0.000 0.525 469 K N -0.635 119.818 120.400 0.089 0.000 2.358 469 K HA 0.295 4.618 4.320 0.004 0.000 0.200 469 K C 0.764 177.243 176.600 -0.202 0.000 1.030 469 K CA 0.249 56.526 56.287 -0.017 0.000 1.097 469 K CB 0.383 32.883 32.500 -0.001 0.000 0.862 469 K HN 0.465 nan 8.250 nan 0.000 0.534 470 H N 0.355 119.420 119.070 -0.007 0.000 2.510 470 H HA 0.172 4.731 4.556 0.004 0.000 0.266 470 H C -0.898 174.410 175.328 -0.032 0.000 1.146 470 H CA -0.801 55.231 56.048 -0.026 0.000 0.993 470 H CB 0.158 29.923 29.762 0.005 0.000 1.727 470 H HN 0.011 nan 8.280 nan 0.000 0.590 471 D N 0.394 120.825 120.400 0.052 0.000 2.449 471 D HA -0.020 4.623 4.640 0.004 0.000 0.236 471 D C -0.100 176.205 176.300 0.007 0.000 1.149 471 D CA 0.617 54.672 54.000 0.091 0.000 0.878 471 D CB 0.506 41.343 40.800 0.062 0.000 1.198 471 D HN 0.096 nan 8.370 nan 0.000 0.446 472 F N 1.828 121.802 119.950 0.040 0.000 2.421 472 F HA 0.438 4.967 4.527 0.004 0.000 0.337 472 F C 0.853 176.671 175.800 0.030 0.000 1.105 472 F CA -0.408 57.599 58.000 0.013 0.000 1.049 472 F CB 0.998 40.007 39.000 0.016 0.000 1.139 472 F HN -0.146 nan 8.300 nan 0.000 0.479 473 R N 1.776 122.372 120.500 0.160 0.000 2.651 473 R HA 0.539 4.881 4.340 0.004 0.000 0.278 473 R C -1.733 174.695 176.300 0.213 0.000 1.010 473 R CA -0.972 55.229 56.100 0.169 0.000 0.896 473 R CB 2.044 32.421 30.300 0.128 0.000 1.211 473 R HN 0.367 nan 8.270 nan 0.000 0.456 474 V N 3.035 123.062 119.914 0.188 0.000 2.333 474 V HA 0.160 4.283 4.120 0.004 0.000 0.274 474 V C 0.336 176.598 176.094 0.280 0.000 1.028 474 V CA -0.460 61.955 62.300 0.191 0.000 0.851 474 V CB 1.177 33.064 31.823 0.107 0.000 1.000 474 V HN 0.730 nan 8.190 nan 0.000 0.456 475 W N 2.452 123.793 121.300 0.067 0.000 2.425 475 W HA -0.010 4.652 4.660 0.004 0.000 0.277 475 W C 1.086 177.627 176.519 0.037 0.000 1.231 475 W CA -0.154 57.308 57.345 0.196 0.000 1.248 475 W CB -0.650 29.053 29.460 0.406 0.000 1.117 475 W HN 0.523 nan 8.180 nan 0.000 0.568 476 N N -0.113 118.588 118.700 0.001 0.000 2.453 476 N HA 0.012 4.754 4.740 0.004 0.000 0.253 476 N C 1.327 176.653 175.510 -0.307 0.000 1.252 476 N CA 0.904 53.622 53.050 -0.555 0.000 0.917 476 N CB 0.649 38.922 38.487 -0.356 0.000 1.117 476 N HN -0.099 nan 8.380 nan 0.000 0.442 477 S N 0.102 115.592 115.700 -0.351 0.000 2.458 477 S HA 0.043 4.516 4.470 0.004 0.000 0.223 477 S C 0.270 174.766 174.600 -0.173 0.000 1.019 477 S CA 0.417 58.513 58.200 -0.173 0.000 0.937 477 S CB 0.126 63.270 63.200 -0.092 0.000 0.788 477 S HN 0.632 nan 8.310 nan 0.000 0.511 478 Q N -0.469 119.203 119.800 -0.213 0.000 2.389 478 Q HA 0.500 4.842 4.340 0.004 0.000 0.277 478 Q C 0.141 175.992 176.000 -0.248 0.000 1.082 478 Q CA -0.505 55.170 55.803 -0.213 0.000 0.810 478 Q CB 2.098 30.750 28.738 -0.143 0.000 1.374 478 Q HN 0.114 nan 8.270 nan 0.000 0.422 479 L N 0.893 121.972 121.223 -0.240 0.000 2.079 479 L HA -0.054 4.289 4.340 0.004 0.000 0.210 479 L C 0.558 177.273 176.870 -0.258 0.000 1.081 479 L CA 1.422 56.136 54.840 -0.210 0.000 0.752 479 L CB -0.133 41.802 42.059 -0.206 0.000 0.896 479 L HN 0.490 nan 8.230 nan 0.000 0.433 480 I N -0.533 119.801 120.570 -0.393 0.000 2.436 480 I HA 0.419 4.591 4.170 0.004 0.000 0.289 480 I C -0.288 175.219 176.117 -1.016 0.000 1.010 480 I CA -0.474 60.441 61.300 -0.642 0.000 1.098 480 I CB 1.854 39.428 38.000 -0.709 0.000 1.266 480 I HN 0.056 nan 8.210 nan 0.000 0.434 481 R N 4.076 124.068 120.500 -0.846 0.000 2.664 481 R HA 0.405 4.747 4.340 0.004 0.000 0.266 481 R C -1.786 174.238 176.300 -0.459 0.000 1.046 481 R CA -0.979 54.713 56.100 -0.680 0.000 0.885 481 R CB 2.436 32.578 30.300 -0.263 0.000 1.254 481 R HN 0.433 nan 8.270 nan 0.000 0.465 482 Y N 0.568 120.862 120.300 -0.009 0.000 2.301 482 Y HA 0.424 4.977 4.550 0.004 0.000 0.325 482 Y C 1.002 176.952 175.900 0.083 0.000 1.203 482 Y CA -0.498 57.665 58.100 0.105 0.000 1.255 482 Y CB 1.200 39.827 38.460 0.279 0.000 1.232 482 Y HN 0.618 nan 8.280 nan 0.000 0.501 483 A N 1.718 124.680 122.820 0.237 0.000 2.406 483 A HA 0.535 4.858 4.320 0.004 0.000 0.243 483 A C 0.483 177.951 177.584 -0.193 0.000 1.082 483 A CA 0.306 52.324 52.037 -0.032 0.000 0.786 483 A CB -0.249 18.730 19.000 -0.036 0.000 1.029 483 A HN 0.897 nan 8.150 nan 0.000 0.495 484 G N -0.274 108.292 108.800 -0.389 0.000 2.590 484 G HA2 0.583 4.545 3.960 0.004 0.000 0.310 484 G HA3 0.583 4.545 3.960 0.004 0.000 0.310 484 G C -1.399 173.252 174.900 -0.416 0.000 1.347 484 G CA -0.292 44.636 45.100 -0.287 0.000 0.963 484 G HN 0.544 nan 8.290 nan 0.000 0.494 485 Y N 1.026 121.341 120.300 0.024 0.000 2.338 485 Y HA 0.484 5.036 4.550 0.004 0.000 0.333 485 Y C 0.329 176.225 175.900 -0.007 0.000 0.968 485 Y CA -1.197 56.911 58.100 0.014 0.000 1.123 485 Y CB 2.482 40.949 38.460 0.010 0.000 1.165 485 Y HN 0.416 nan 8.280 nan 0.000 0.452 486 K N 3.217 123.697 120.400 0.132 0.000 2.339 486 K HA 0.216 4.538 4.320 0.004 0.000 0.286 486 K C -0.470 176.167 176.600 0.062 0.000 1.050 486 K CA -0.183 56.146 56.287 0.069 0.000 0.956 486 K CB 0.511 33.037 32.500 0.042 0.000 0.990 486 K HN 0.504 nan 8.250 nan 0.000 0.475 487 Q N 4.941 124.764 119.800 0.038 0.000 2.214 487 Q HA 0.229 4.572 4.340 0.004 0.000 0.251 487 Q C -1.680 174.324 176.000 0.007 0.000 0.936 487 Q CA -2.054 53.759 55.803 0.016 0.000 0.894 487 Q CB 0.912 29.653 28.738 0.006 0.000 1.252 487 Q HN 0.498 nan 8.270 nan 0.000 0.448 488 P HA -0.182 nan 4.420 nan 0.000 0.219 488 P C 0.411 177.709 177.300 -0.004 0.000 1.146 488 P CA 1.359 64.456 63.100 -0.005 0.000 0.808 488 P CB 0.226 31.919 31.700 -0.011 0.000 0.779 489 D N -1.230 119.167 120.400 -0.005 0.000 2.352 489 D HA 0.066 4.709 4.640 0.004 0.000 0.232 489 D C 1.485 177.785 176.300 -0.000 0.000 1.055 489 D CA 0.628 54.626 54.000 -0.004 0.000 0.891 489 D CB -0.895 39.901 40.800 -0.007 0.000 0.897 489 D HN 0.290 nan 8.370 nan 0.000 0.529 490 G N -0.102 108.700 108.800 0.003 0.000 2.225 490 G HA2 -0.302 3.660 3.960 0.004 0.000 0.254 490 G HA3 -0.302 3.660 3.960 0.004 0.000 0.254 490 G C 0.498 175.403 174.900 0.007 0.000 0.988 490 G CA 0.495 45.598 45.100 0.006 0.000 0.625 490 G HN 0.851 nan 8.290 nan 0.000 0.527 491 S N -0.454 115.250 115.700 0.006 0.000 2.645 491 S HA 0.726 5.198 4.470 0.004 0.000 0.266 491 S C -0.035 174.571 174.600 0.010 0.000 1.258 491 S CA 0.581 58.784 58.200 0.005 0.000 0.990 491 S CB 2.002 65.203 63.200 0.002 0.000 0.967 491 S HN 0.627 nan 8.310 nan 0.000 0.556 492 T N 1.641 116.197 114.554 0.003 0.000 2.824 492 T HA 0.517 4.869 4.350 0.004 0.000 0.282 492 T C -1.007 173.695 174.700 0.004 0.000 0.993 492 T CA -0.512 61.593 62.100 0.008 0.000 0.967 492 T CB 1.142 70.001 68.868 -0.015 0.000 0.960 492 T HN 0.593 nan 8.240 nan 0.000 0.441 493 L N 3.599 124.859 121.223 0.063 0.000 2.295 493 L HA 0.766 5.108 4.340 0.004 0.000 0.285 493 L C 0.666 177.598 176.870 0.103 0.000 1.035 493 L CA 1.112 56.001 54.840 0.081 0.000 0.806 493 L CB 0.054 42.186 42.059 0.122 0.000 1.214 493 L HN 0.981 nan 8.230 nan 0.000 0.426 494 G N 3.931 112.711 108.800 -0.034 0.000 2.527 494 G HA2 -0.224 3.738 3.960 0.004 0.000 0.227 494 G HA3 -0.224 3.738 3.960 0.004 0.000 0.227 494 G C -0.738 173.910 174.900 -0.420 0.000 1.291 494 G CA -0.052 44.988 45.100 -0.101 0.000 0.904 494 G HN 0.843 nan 8.290 nan 0.000 0.577 495 D N 1.540 121.805 120.400 -0.226 0.000 2.339 495 D HA 0.485 5.127 4.640 0.004 0.000 0.241 495 D C -0.827 175.407 176.300 -0.110 0.000 1.183 495 D CA -1.766 52.089 54.000 -0.242 0.000 0.859 495 D CB 1.267 42.237 40.800 0.284 0.000 1.067 495 D HN 0.000 nan 8.370 nan 0.000 0.484 496 P HA -0.117 nan 4.420 nan 0.000 0.219 496 P C 0.960 178.271 177.300 0.018 0.000 1.146 496 P CA 1.014 64.085 63.100 -0.048 0.000 0.808 496 P CB 0.242 31.916 31.700 -0.045 0.000 0.779 497 A N -0.293 122.564 122.820 0.062 0.000 2.019 497 A HA -0.157 4.165 4.320 0.004 0.000 0.219 497 A C 1.678 179.322 177.584 0.101 0.000 1.164 497 A CA 1.501 53.598 52.037 0.100 0.000 0.644 497 A CB -0.950 18.140 19.000 0.151 0.000 0.805 497 A HN 0.179 nan 8.150 nan 0.000 0.449 498 N N -0.396 118.358 118.700 0.090 0.000 2.238 498 N HA 0.144 4.887 4.740 0.004 0.000 0.222 498 N C 1.090 176.628 175.510 0.048 0.000 1.133 498 N CA 0.173 53.283 53.050 0.099 0.000 0.854 498 N CB 0.663 39.221 38.487 0.119 0.000 1.041 498 N HN 0.208 nan 8.380 nan 0.000 0.510 499 V N 1.274 121.193 119.914 0.008 0.000 2.255 499 V HA -0.290 3.833 4.120 0.004 0.000 0.247 499 V C 2.683 178.753 176.094 -0.041 0.000 1.051 499 V CA 1.928 64.208 62.300 -0.032 0.000 1.018 499 V CB -0.383 31.433 31.823 -0.011 0.000 0.641 499 V HN 0.375 nan 8.190 nan 0.000 0.445 500 Q N -0.904 118.880 119.800 -0.027 0.000 2.096 500 Q HA -0.273 4.069 4.340 0.004 0.000 0.204 500 Q C 2.155 178.017 176.000 -0.229 0.000 0.982 500 Q CA 2.431 58.168 55.803 -0.110 0.000 0.850 500 Q CB -0.293 28.397 28.738 -0.079 0.000 0.901 500 Q HN 0.625 nan 8.270 nan 0.000 0.422 501 F N 0.870 120.626 119.950 -0.323 0.000 2.186 501 F HA -0.145 4.384 4.527 0.004 0.000 0.299 501 F C 2.063 177.738 175.800 -0.208 0.000 1.090 501 F CA 1.892 59.673 58.000 -0.365 0.000 1.307 501 F CB -0.541 38.337 39.000 -0.202 0.000 1.019 501 F HN 0.022 nan 8.300 nan 0.000 0.489 502 T N 0.297 114.742 114.554 -0.183 0.000 2.720 502 T HA -0.223 4.130 4.350 0.004 0.000 0.268 502 T C 1.716 176.325 174.700 -0.151 0.000 1.037 502 T CA 1.907 63.890 62.100 -0.195 0.000 1.144 502 T CB -0.365 68.405 68.868 -0.164 0.000 0.864 502 T HN 0.400 nan 8.240 nan 0.000 0.444 503 E N 0.519 120.637 120.200 -0.137 0.000 2.085 503 E HA -0.092 4.261 4.350 0.004 0.000 0.194 503 E C 2.152 178.663 176.600 -0.150 0.000 0.994 503 E CA 0.999 57.341 56.400 -0.097 0.000 0.801 503 E CB -0.312 29.333 29.700 -0.091 0.000 0.743 503 E HN 0.499 nan 8.360 nan 0.000 0.453 504 I N 0.558 120.967 120.570 -0.269 0.000 2.315 504 I HA -0.295 3.878 4.170 0.004 0.000 0.248 504 I C 2.361 178.327 176.117 -0.252 0.000 1.117 504 I CA 0.576 61.729 61.300 -0.245 0.000 1.404 504 I CB -0.261 37.577 38.000 -0.271 0.000 1.071 504 I HN 0.254 nan 8.210 nan 0.000 0.419 505 C N 0.780 119.841 119.300 -0.398 0.000 2.429 505 C HA -0.124 4.338 4.460 0.004 0.000 0.277 505 C C 2.730 177.734 174.990 0.025 0.000 1.262 505 C CA 0.624 59.473 59.018 -0.282 0.000 1.733 505 C CB -0.793 26.680 27.740 -0.445 0.000 2.010 505 C HN 0.434 nan 8.230 nan 0.000 0.483 506 I N 0.278 120.900 120.570 0.086 0.000 2.252 506 I HA -0.234 3.938 4.170 0.004 0.000 0.245 506 I C 2.768 178.885 176.117 -0.000 0.000 1.102 506 I CA 1.418 62.777 61.300 0.098 0.000 1.385 506 I CB -0.663 37.385 38.000 0.081 0.000 1.064 506 I HN 0.446 nan 8.210 nan 0.000 0.414 507 Q N 0.569 120.341 119.800 -0.046 0.000 2.224 507 Q HA -0.218 4.125 4.340 0.004 0.000 0.203 507 Q C 1.914 177.862 176.000 -0.087 0.000 0.970 507 Q CA 1.123 56.879 55.803 -0.078 0.000 0.865 507 Q CB 0.184 28.858 28.738 -0.106 0.000 0.922 507 Q HN 0.448 nan 8.270 nan 0.000 0.445 508 Q N -1.319 118.434 119.800 -0.078 0.000 2.451 508 Q HA 0.062 4.405 4.340 0.004 0.000 0.206 508 Q C 1.047 177.011 176.000 -0.061 0.000 0.947 508 Q CA 1.043 56.797 55.803 -0.081 0.000 0.937 508 Q CB 1.033 29.708 28.738 -0.105 0.000 1.025 508 Q HN 0.594 nan 8.270 nan 0.000 0.511 509 G N -0.585 108.200 108.800 -0.026 0.000 2.260 509 G HA2 -0.196 3.766 3.960 0.004 0.000 0.179 509 G HA3 -0.196 3.766 3.960 0.004 0.000 0.179 509 G C -0.493 174.431 174.900 0.041 0.000 1.002 509 G CA -0.316 44.774 45.100 -0.017 0.000 0.677 509 G HN 0.259 nan 8.290 nan 0.000 0.486 510 W N 3.848 125.077 121.300 -0.118 0.000 2.251 510 W HA 0.615 5.277 4.660 0.004 0.000 0.327 510 W C -0.018 176.468 176.519 -0.055 0.000 1.361 510 W CA -0.588 56.701 57.345 -0.093 0.000 1.234 510 W CB 0.729 30.128 29.460 -0.102 0.000 1.212 510 W HN -0.108 nan 8.180 nan 0.000 0.557 511 K N 6.477 126.539 120.400 -0.563 0.000 2.250 511 K HA 0.413 4.735 4.320 0.004 0.000 0.280 511 K C -0.162 175.790 176.600 -1.081 0.000 1.098 511 K CA -0.322 55.616 56.287 -0.583 0.000 0.916 511 K CB 0.453 32.758 32.500 -0.325 0.000 1.209 511 K HN 0.486 nan 8.250 nan 0.000 0.461 512 A N 5.026 127.223 122.820 -1.039 0.000 2.409 512 A HA 0.277 4.600 4.320 0.004 0.000 0.267 512 A C -1.115 176.139 177.584 -0.550 0.000 1.127 512 A CA -0.961 50.402 52.037 -1.122 0.000 0.795 512 A CB 0.129 18.801 19.000 -0.546 0.000 1.061 512 A HN 0.418 nan 8.150 nan 0.000 0.502 513 P HA -0.044 nan 4.420 nan 0.000 0.245 513 P C -0.183 177.006 177.300 -0.185 0.000 1.212 513 P CA -0.109 62.884 63.100 -0.177 0.000 0.774 513 P CB -0.058 31.626 31.700 -0.026 0.000 0.999 514 R N -0.161 120.133 120.500 -0.344 0.000 3.109 514 R HA -0.126 4.216 4.340 0.004 0.000 0.241 514 R C 0.794 176.924 176.300 -0.284 0.000 0.882 514 R CA 0.393 56.071 56.100 -0.703 0.000 0.604 514 R CB -2.211 27.660 30.300 -0.715 0.000 1.040 514 R HN 0.367 nan 8.270 nan 0.000 0.480 515 G N -0.557 108.251 108.800 0.014 0.000 2.932 515 G HA2 0.397 4.359 3.960 0.004 0.000 0.283 515 G HA3 0.397 4.359 3.960 0.004 0.000 0.283 515 G C 0.161 175.143 174.900 0.137 0.000 1.336 515 G CA -0.728 44.416 45.100 0.072 0.000 1.056 515 G HN 0.269 nan 8.290 nan 0.000 0.522 516 R N -1.519 119.000 120.500 0.032 0.000 2.275 516 R HA 0.214 4.557 4.340 0.004 0.000 0.199 516 R C -0.252 175.731 176.300 -0.529 0.000 0.989 516 R CA 0.611 56.593 56.100 -0.196 0.000 1.016 516 R CB -0.092 30.026 30.300 -0.303 0.000 0.918 516 R HN 0.340 nan 8.270 nan 0.000 0.473 517 F N 0.811 120.803 119.950 0.070 0.000 2.627 517 F HA 0.265 4.794 4.527 0.004 0.000 0.344 517 F C -1.129 174.748 175.800 0.127 0.000 1.505 517 F CA -1.182 56.678 58.000 -0.234 0.000 1.111 517 F CB 0.884 39.521 39.000 -0.604 0.000 1.585 517 F HN -0.186 nan 8.300 nan 0.000 0.582 518 D N 1.632 122.314 120.400 0.470 0.000 2.277 518 D HA 0.235 4.878 4.640 0.004 0.000 0.249 518 D C 0.170 176.793 176.300 0.538 0.000 1.134 518 D CA -0.054 54.250 54.000 0.507 0.000 0.863 518 D CB 2.482 43.620 40.800 0.564 0.000 1.143 518 D HN -0.042 nan 8.370 nan 0.000 0.458 519 V N 3.429 123.589 119.914 0.409 0.000 2.521 519 V HA 0.017 4.140 4.120 0.004 0.000 0.286 519 V C 0.960 177.083 176.094 0.048 0.000 1.034 519 V CA -0.335 62.058 62.300 0.155 0.000 1.045 519 V CB 0.301 32.166 31.823 0.070 0.000 0.974 519 V HN 0.346 nan 8.190 nan 0.000 0.480 520 L N 8.267 129.419 121.223 -0.117 0.000 2.452 520 L HA 0.307 4.649 4.340 0.004 0.000 0.267 520 L C -1.679 174.985 176.870 -0.345 0.000 1.188 520 L CA -1.221 53.420 54.840 -0.331 0.000 0.821 520 L CB 0.591 42.564 42.059 -0.143 0.000 1.102 520 L HN 0.495 nan 8.230 nan 0.000 0.470 521 P HA 0.228 nan 4.420 nan 0.000 0.278 521 P C -1.049 176.157 177.300 -0.157 0.000 1.258 521 P CA -0.542 62.318 63.100 -0.400 0.000 0.811 521 P CB 0.962 32.246 31.700 -0.693 0.000 1.063 522 L N 0.990 122.192 121.223 -0.034 0.000 2.350 522 L HA 0.334 4.676 4.340 0.004 0.000 0.275 522 L C 0.356 177.274 176.870 0.079 0.000 1.099 522 L CA -0.793 54.096 54.840 0.082 0.000 0.808 522 L CB 0.585 42.737 42.059 0.155 0.000 1.149 522 L HN 0.231 nan 8.230 nan 0.000 0.442 523 L N 4.948 126.260 121.223 0.148 0.000 2.353 523 L HA 0.500 4.843 4.340 0.004 0.000 0.270 523 L C -0.877 175.986 176.870 -0.012 0.000 1.003 523 L CA -0.023 54.824 54.840 0.011 0.000 0.862 523 L CB 0.925 43.034 42.059 0.083 0.000 1.221 523 L HN 0.358 nan 8.230 nan 0.000 0.430 524 L N 4.179 125.384 121.223 -0.030 0.000 2.322 524 L HA 0.584 4.927 4.340 0.004 0.000 0.281 524 L C -0.264 176.520 176.870 -0.144 0.000 1.014 524 L CA -0.564 54.262 54.840 -0.023 0.000 0.815 524 L CB 1.780 43.872 42.059 0.055 0.000 1.247 524 L HN 0.569 nan 8.230 nan 0.000 0.421 525 Q N 2.925 122.645 119.800 -0.133 0.000 2.368 525 Q HA 0.701 5.043 4.340 0.004 0.000 0.263 525 Q C -1.272 174.587 176.000 -0.237 0.000 1.009 525 Q CA -0.567 55.122 55.803 -0.190 0.000 0.818 525 Q CB 1.898 30.599 28.738 -0.061 0.000 1.239 525 Q HN 0.788 nan 8.270 nan 0.000 0.464 526 A N 4.296 126.920 122.820 -0.327 0.000 2.330 526 A HA 0.369 4.691 4.320 0.004 0.000 0.327 526 A C 0.152 177.227 177.584 -0.850 0.000 1.155 526 A CA -0.398 51.227 52.037 -0.687 0.000 0.803 526 A CB 0.660 19.510 19.000 -0.250 0.000 1.208 526 A HN 1.126 nan 8.150 nan 0.000 0.477 527 N N 1.023 118.739 118.700 -1.640 0.000 2.721 527 N HA -0.246 4.497 4.740 0.004 0.000 0.249 527 N C 0.973 176.277 175.510 -0.343 0.000 1.072 527 N CA 1.258 53.876 53.050 -0.719 0.000 0.710 527 N CB -0.683 37.639 38.487 -0.274 0.000 0.993 527 N HN 2.224 nan 8.380 nan 0.000 0.547 528 G N -1.246 107.355 108.800 -0.332 0.000 2.168 528 G HA2 -0.322 3.641 3.960 0.004 0.000 0.263 528 G HA3 -0.322 3.641 3.960 0.004 0.000 0.263 528 G C 0.161 175.004 174.900 -0.096 0.000 0.977 528 G CA 0.566 45.556 45.100 -0.184 0.000 0.659 528 G HN 0.592 nan 8.290 nan 0.000 0.533 529 N N 0.900 119.509 118.700 -0.153 0.000 2.379 529 N HA 0.333 5.076 4.740 0.004 0.000 0.260 529 N C -0.106 175.329 175.510 -0.125 0.000 1.254 529 N CA -0.388 52.606 53.050 -0.093 0.000 0.958 529 N CB 0.346 38.772 38.487 -0.103 0.000 1.208 529 N HN 0.136 nan 8.380 nan 0.000 0.532 530 D N 1.290 121.639 120.400 -0.084 0.000 2.414 530 D HA 0.124 4.766 4.640 0.004 0.000 0.242 530 D C -1.822 174.247 176.300 -0.385 0.000 1.129 530 D CA -0.572 53.279 54.000 -0.249 0.000 0.885 530 D CB 0.146 40.940 40.800 -0.009 0.000 1.198 530 D HN 0.276 nan 8.370 nan 0.000 0.437 531 P HA 0.087 nan 4.420 nan 0.000 0.270 531 P C -0.645 176.409 177.300 -0.410 0.000 1.223 531 P CA -0.098 62.595 63.100 -0.678 0.000 0.785 531 P CB 1.090 31.951 31.700 -1.398 0.000 0.923 532 E N 0.675 120.683 120.200 -0.321 0.000 2.288 532 E HA 0.457 4.810 4.350 0.004 0.000 0.268 532 E C -0.553 175.729 176.600 -0.530 0.000 0.885 532 E CA -0.988 55.180 56.400 -0.387 0.000 0.767 532 E CB 1.748 31.229 29.700 -0.365 0.000 1.220 532 E HN 0.357 nan 8.360 nan 0.000 0.427 533 L N 2.384 123.198 121.223 -0.682 0.000 2.375 533 L HA 0.504 4.846 4.340 0.004 0.000 0.271 533 L C -0.883 175.333 176.870 -1.091 0.000 1.107 533 L CA -0.196 54.275 54.840 -0.615 0.000 0.806 533 L CB 0.309 42.145 42.059 -0.372 0.000 1.146 533 L HN 0.474 nan 8.230 nan 0.000 0.447 534 F N 0.550 120.276 119.950 -0.373 0.000 2.615 534 F HA 0.263 4.792 4.527 0.004 0.000 0.312 534 F C -0.274 175.284 175.800 -0.403 0.000 1.119 534 F CA -0.653 56.986 58.000 -0.601 0.000 0.979 534 F CB 1.650 39.952 39.000 -1.164 0.000 1.266 534 F HN 0.347 nan 8.300 nan 0.000 0.444 535 Q N 4.120 123.846 119.800 -0.124 0.000 2.278 535 Q HA 0.522 4.865 4.340 0.004 0.000 0.257 535 Q C -0.687 175.424 176.000 0.185 0.000 0.928 535 Q CA -0.512 55.311 55.803 0.033 0.000 0.932 535 Q CB 1.166 29.958 28.738 0.089 0.000 1.221 535 Q HN 0.741 nan 8.270 nan 0.000 0.434 536 I N 6.494 127.201 120.570 0.228 0.000 2.618 536 I HA 0.072 4.245 4.170 0.004 0.000 0.284 536 I C -1.930 174.314 176.117 0.211 0.000 1.146 536 I CA -1.844 59.634 61.300 0.297 0.000 1.425 536 I CB 0.626 38.712 38.000 0.143 0.000 1.383 536 I HN 0.496 nan 8.210 nan 0.000 0.562 537 P HA 0.021 nan 4.420 nan 0.000 0.260 537 P C -2.039 175.320 177.300 0.099 0.000 1.185 537 P CA -0.750 62.435 63.100 0.141 0.000 0.763 537 P CB 0.149 31.910 31.700 0.102 0.000 0.776 538 P HA -0.239 nan 4.420 nan 0.000 0.216 538 P C 1.385 178.724 177.300 0.065 0.000 1.150 538 P CA 1.423 64.574 63.100 0.085 0.000 0.843 538 P CB -0.215 31.538 31.700 0.089 0.000 0.787 539 E N -0.703 119.531 120.200 0.057 0.000 2.333 539 E HA -0.145 4.207 4.350 0.004 0.000 0.198 539 E C 1.416 178.036 176.600 0.034 0.000 1.007 539 E CA 1.053 57.478 56.400 0.041 0.000 0.845 539 E CB -0.916 28.805 29.700 0.036 0.000 0.766 539 E HN 0.236 nan 8.360 nan 0.000 0.507 540 L N 0.896 122.141 121.223 0.037 0.000 2.529 540 L HA 0.102 4.444 4.340 0.004 0.000 0.223 540 L C 0.518 177.407 176.870 0.032 0.000 1.113 540 L CA 0.324 55.181 54.840 0.028 0.000 0.861 540 L CB 0.542 42.612 42.059 0.018 0.000 1.012 540 L HN -0.123 nan 8.230 nan 0.000 0.461 541 V N 1.518 121.455 119.914 0.039 0.000 2.334 541 V HA 0.189 4.311 4.120 0.004 0.000 0.267 541 V C -0.029 176.095 176.094 0.050 0.000 1.040 541 V CA -0.751 61.572 62.300 0.037 0.000 0.866 541 V CB 1.184 33.026 31.823 0.031 0.000 1.019 541 V HN -0.026 nan 8.190 nan 0.000 0.468 542 L N 6.156 127.411 121.223 0.053 0.000 2.319 542 L HA 0.473 4.815 4.340 0.004 0.000 0.280 542 L C 0.123 177.025 176.870 0.053 0.000 1.099 542 L CA 0.703 55.566 54.840 0.037 0.000 0.828 542 L CB 0.523 42.596 42.059 0.023 0.000 1.150 542 L HN 0.679 nan 8.230 nan 0.000 0.442 543 E N 3.309 123.524 120.200 0.025 0.000 2.312 543 E HA 0.609 4.961 4.350 0.004 0.000 0.267 543 E C -1.495 175.067 176.600 -0.063 0.000 0.894 543 E CA -0.977 55.444 56.400 0.035 0.000 0.773 543 E CB 2.568 32.326 29.700 0.097 0.000 1.241 543 E HN 0.355 nan 8.360 nan 0.000 0.432 544 V N 2.938 122.796 119.914 -0.092 0.000 2.444 544 V HA 0.324 4.446 4.120 0.004 0.000 0.294 544 V C -2.458 173.624 176.094 -0.020 0.000 1.022 544 V CA -2.103 60.099 62.300 -0.162 0.000 0.850 544 V CB 1.487 33.016 31.823 -0.491 0.000 0.992 544 V HN 0.537 nan 8.190 nan 0.000 0.426 545 P HA 0.292 nan 4.420 nan 0.000 0.276 545 P C -0.734 176.615 177.300 0.083 0.000 1.230 545 P CA -0.203 62.912 63.100 0.026 0.000 0.776 545 P CB 0.497 32.208 31.700 0.020 0.000 0.888 546 I N 4.568 125.224 120.570 0.145 0.000 2.315 546 I HA 0.364 4.537 4.170 0.004 0.000 0.291 546 I C 0.930 177.210 176.117 0.271 0.000 1.006 546 I CA -0.338 61.096 61.300 0.223 0.000 1.265 546 I CB 0.378 38.580 38.000 0.336 0.000 1.387 546 I HN 0.448 nan 8.210 nan 0.000 0.475 547 R N 5.126 125.736 120.500 0.184 0.000 2.836 547 R HA 0.504 4.846 4.340 0.004 0.000 0.269 547 R C -1.226 175.085 176.300 0.018 0.000 1.010 547 R CA -0.712 55.504 56.100 0.193 0.000 0.930 547 R CB 2.141 32.561 30.300 0.200 0.000 1.218 547 R HN 0.564 nan 8.270 nan 0.000 0.473 548 H N 2.038 120.991 119.070 -0.195 0.000 2.463 548 H HA 0.310 4.868 4.556 0.004 0.000 0.332 548 H C -1.708 173.327 175.328 -0.488 0.000 1.127 548 H CA -2.022 53.771 56.048 -0.425 0.000 1.238 548 H CB 2.383 31.874 29.762 -0.453 0.000 1.478 548 H HN 0.368 nan 8.280 nan 0.000 0.499 549 P HA 0.017 nan 4.420 nan 0.000 0.242 549 P C 0.082 177.119 177.300 -0.439 0.000 1.197 549 P CA 0.870 63.343 63.100 -1.047 0.000 0.765 549 P CB 0.605 31.450 31.700 -1.426 0.000 0.936 550 K N -2.236 118.068 120.400 -0.160 0.000 2.658 550 K HA 0.168 4.491 4.320 0.004 0.000 0.202 550 K C -0.090 176.336 176.600 -0.289 0.000 1.563 550 K CA -0.053 56.078 56.287 -0.258 0.000 1.129 550 K CB 0.389 32.639 32.500 -0.416 0.000 1.507 550 K HN -0.066 nan 8.250 nan 0.000 0.581 551 F N 2.652 122.463 119.950 -0.232 0.000 2.375 551 F HA 0.144 4.673 4.527 0.004 0.000 0.362 551 F C 1.119 176.639 175.800 -0.466 0.000 1.129 551 F CA -1.447 56.198 58.000 -0.592 0.000 1.154 551 F CB 0.929 39.148 39.000 -1.300 0.000 1.205 551 F HN 0.037 nan 8.300 nan 0.000 0.513 552 D N 3.516 123.886 120.400 -0.050 0.000 2.348 552 D HA -0.150 4.493 4.640 0.004 0.000 0.216 552 D C 1.782 178.132 176.300 0.084 0.000 0.970 552 D CA 0.875 54.896 54.000 0.035 0.000 0.889 552 D CB 0.051 40.908 40.800 0.094 0.000 0.912 552 D HN 0.633 nan 8.370 nan 0.000 0.524 553 W N -0.895 120.509 121.300 0.174 0.000 2.905 553 W HA 0.061 4.723 4.660 0.004 0.000 0.251 553 W C 1.048 177.627 176.519 0.099 0.000 1.305 553 W CA -0.560 56.840 57.345 0.092 0.000 1.465 553 W CB -1.090 28.377 29.460 0.011 0.000 1.122 553 W HN -0.093 nan 8.180 nan 0.000 0.659 554 F N 3.952 123.672 119.950 -0.383 0.000 2.095 554 F HA -0.257 4.272 4.527 0.004 0.000 0.298 554 F C 2.753 178.575 175.800 0.036 0.000 1.104 554 F CA 3.286 61.137 58.000 -0.249 0.000 1.232 554 F CB -0.347 38.450 39.000 -0.337 0.000 0.987 554 F HN -0.130 nan 8.300 nan 0.000 0.475 555 K N -0.436 120.134 120.400 0.283 0.000 2.160 555 K HA -0.225 4.097 4.320 0.004 0.000 0.206 555 K C 1.376 178.065 176.600 0.148 0.000 1.047 555 K CA 2.040 58.459 56.287 0.219 0.000 0.930 555 K CB -0.755 31.844 32.500 0.165 0.000 0.720 555 K HN 0.245 nan 8.250 nan 0.000 0.450 556 D N 1.063 121.553 120.400 0.150 0.000 2.378 556 D HA -0.045 4.598 4.640 0.004 0.000 0.222 556 D C 1.716 178.064 176.300 0.080 0.000 0.980 556 D CA 0.624 54.696 54.000 0.121 0.000 0.907 556 D CB 0.072 40.960 40.800 0.146 0.000 0.899 556 D HN 0.312 nan 8.370 nan 0.000 0.527 557 L N -0.090 121.154 121.223 0.035 0.000 2.376 557 L HA -0.005 4.337 4.340 0.004 0.000 0.219 557 L C 1.592 178.478 176.870 0.026 0.000 1.133 557 L CA 0.605 55.425 54.840 -0.034 0.000 0.816 557 L CB -0.273 41.647 42.059 -0.232 0.000 0.933 557 L HN 0.102 nan 8.230 nan 0.000 0.449 558 G N 0.466 109.303 108.800 0.061 0.000 2.160 558 G HA2 -0.275 3.688 3.960 0.004 0.000 0.251 558 G HA3 -0.275 3.688 3.960 0.004 0.000 0.251 558 G C 0.130 175.087 174.900 0.094 0.000 1.008 558 G CA -0.068 45.090 45.100 0.097 0.000 0.724 558 G HN 0.240 nan 8.290 nan 0.000 0.514 559 L N -0.380 120.859 121.223 0.028 0.000 2.399 559 L HA 0.759 5.102 4.340 0.004 0.000 0.266 559 L C 0.698 177.479 176.870 -0.148 0.000 1.114 559 L CA -0.303 54.481 54.840 -0.092 0.000 0.804 559 L CB 1.400 43.395 42.059 -0.105 0.000 1.146 559 L HN 0.499 nan 8.230 nan 0.000 0.451 560 K N 0.921 121.090 120.400 -0.386 0.000 2.607 560 K HA 0.469 4.792 4.320 0.004 0.000 0.287 560 K C -2.043 174.573 176.600 0.026 0.000 0.996 560 K CA -1.067 55.124 56.287 -0.158 0.000 0.876 560 K CB 2.096 34.448 32.500 -0.247 0.000 1.496 560 K HN 0.601 nan 8.250 nan 0.000 0.415 561 W N 1.979 123.288 121.300 0.015 0.000 3.075 561 W HA 0.385 5.047 4.660 0.004 0.000 0.334 561 W C -1.208 175.440 176.519 0.214 0.000 1.243 561 W CA -0.904 56.536 57.345 0.159 0.000 1.170 561 W CB 1.701 31.121 29.460 -0.068 0.000 1.452 561 W HN 0.705 nan 8.180 nan 0.000 0.572 562 Y N 0.204 120.465 120.300 -0.065 0.000 2.301 562 Y HA 0.543 5.095 4.550 0.004 0.000 0.328 562 Y C 1.017 177.097 175.900 0.300 0.000 1.242 562 Y CA 0.115 58.217 58.100 0.004 0.000 1.323 562 Y CB 0.307 38.630 38.460 -0.228 0.000 1.266 562 Y HN 0.431 nan 8.280 nan 0.000 0.527 563 G N 1.332 110.337 108.800 0.341 0.000 2.683 563 G HA2 0.041 4.003 3.960 0.004 0.000 0.213 563 G HA3 0.041 4.003 3.960 0.004 0.000 0.213 563 G C -0.377 174.847 174.900 0.542 0.000 1.142 563 G CA -0.009 45.328 45.100 0.395 0.000 0.793 563 G HN 0.544 nan 8.290 nan 0.000 0.534 564 L N 2.449 123.966 121.223 0.489 0.000 2.295 564 L HA 0.506 4.848 4.340 0.004 0.000 0.281 564 L C -2.403 174.662 176.870 0.325 0.000 1.018 564 L CA -2.534 52.515 54.840 0.348 0.000 0.841 564 L CB 1.870 44.057 42.059 0.213 0.000 1.218 564 L HN -0.196 nan 8.230 nan 0.000 0.424 565 P HA 0.360 nan 4.420 nan 0.000 0.293 565 P C -1.365 175.855 177.300 -0.132 0.000 1.300 565 P CA -0.404 62.626 63.100 -0.117 0.000 0.792 565 P CB 1.646 32.832 31.700 -0.856 0.000 0.925 566 A N 4.344 127.078 122.820 -0.144 0.000 2.815 566 A HA 0.360 4.682 4.320 0.004 0.000 0.318 566 A C -0.196 177.137 177.584 -0.419 0.000 1.186 566 A CA -0.636 51.234 52.037 -0.279 0.000 0.754 566 A CB 0.395 19.255 19.000 -0.234 0.000 1.151 566 A HN 0.303 nan 8.150 nan 0.000 0.452 567 V N 2.473 121.991 119.914 -0.661 0.000 2.557 567 V HA 0.123 4.245 4.120 0.004 0.000 0.301 567 V C 1.295 176.967 176.094 -0.703 0.000 1.026 567 V CA 1.610 63.489 62.300 -0.701 0.000 1.137 567 V CB 0.887 32.143 31.823 -0.945 0.000 0.917 567 V HN 1.095 nan 8.190 nan 0.000 0.484 568 S N 1.479 116.964 115.700 -0.358 0.000 2.900 568 S HA 0.089 4.561 4.470 0.004 0.000 0.253 568 S C 0.676 175.229 174.600 -0.079 0.000 1.029 568 S CA -0.079 57.997 58.200 -0.206 0.000 1.096 568 S CB -0.077 63.031 63.200 -0.153 0.000 1.067 568 S HN 0.831 nan 8.310 nan 0.000 0.610 569 N N 1.020 119.675 118.700 -0.075 0.000 2.204 569 N HA 0.322 5.065 4.740 0.004 0.000 0.219 569 N C -0.021 175.521 175.510 0.053 0.000 1.151 569 N CA -0.349 52.690 53.050 -0.018 0.000 0.867 569 N CB -0.187 38.271 38.487 -0.049 0.000 1.043 569 N HN 0.376 nan 8.380 nan 0.000 0.516 570 M N 0.333 119.999 119.600 0.111 0.000 2.494 570 M HA 0.389 4.872 4.480 0.004 0.000 0.300 570 M C -0.550 175.889 176.300 0.231 0.000 1.189 570 M CA -0.912 54.511 55.300 0.205 0.000 0.982 570 M CB 1.891 34.667 32.600 0.293 0.000 1.534 570 M HN 0.020 nan 8.290 nan 0.000 0.488 571 L N 2.021 123.372 121.223 0.213 0.000 2.341 571 L HA 0.541 4.884 4.340 0.004 0.000 0.278 571 L C -1.500 175.461 176.870 0.152 0.000 1.005 571 L CA -0.944 53.997 54.840 0.168 0.000 0.818 571 L CB 1.447 43.556 42.059 0.084 0.000 1.259 571 L HN 0.567 nan 8.230 nan 0.000 0.418 572 L N 4.967 126.271 121.223 0.134 0.000 2.265 572 L HA 0.443 4.785 4.340 0.004 0.000 0.289 572 L C -0.407 176.454 176.870 -0.015 0.000 1.033 572 L CA 0.224 55.009 54.840 -0.092 0.000 0.814 572 L CB 1.265 43.262 42.059 -0.103 0.000 1.203 572 L HN 0.698 nan 8.230 nan 0.000 0.423 573 E N 5.960 126.082 120.200 -0.131 0.000 2.156 573 E HA 0.526 4.878 4.350 0.004 0.000 0.279 573 E C -1.422 175.100 176.600 -0.130 0.000 0.965 573 E CA -0.507 55.843 56.400 -0.083 0.000 0.789 573 E CB 0.950 30.598 29.700 -0.087 0.000 1.098 573 E HN 0.734 nan 8.360 nan 0.000 0.397 574 I N 3.728 124.229 120.570 -0.116 0.000 2.500 574 I HA 0.297 4.469 4.170 0.004 0.000 0.286 574 I C 0.662 176.531 176.117 -0.415 0.000 1.063 574 I CA -0.696 60.411 61.300 -0.323 0.000 1.062 574 I CB 2.014 39.805 38.000 -0.347 0.000 1.223 574 I HN 0.892 nan 8.210 nan 0.000 0.435 575 G N 4.099 112.616 108.800 -0.472 0.000 2.296 575 G HA2 -0.144 3.819 3.960 0.004 0.000 0.282 575 G HA3 -0.144 3.819 3.960 0.004 0.000 0.282 575 G C 1.039 175.979 174.900 0.067 0.000 1.014 575 G CA 0.782 45.809 45.100 -0.121 0.000 0.812 575 G HN 1.593 nan 8.290 nan 0.000 0.508 576 G N -1.921 106.871 108.800 -0.014 0.000 2.241 576 G HA2 -0.238 3.724 3.960 0.004 0.000 0.244 576 G HA3 -0.238 3.724 3.960 0.004 0.000 0.244 576 G C 0.555 175.406 174.900 -0.081 0.000 0.998 576 G CA 0.441 45.540 45.100 -0.003 0.000 0.621 576 G HN 1.293 nan 8.290 nan 0.000 0.519 577 L N 1.066 122.190 121.223 -0.165 0.000 2.417 577 L HA 0.476 4.818 4.340 0.004 0.000 0.268 577 L C 0.377 177.033 176.870 -0.356 0.000 1.158 577 L CA -0.169 54.465 54.840 -0.344 0.000 0.819 577 L CB 0.715 42.457 42.059 -0.527 0.000 1.112 577 L HN 0.199 nan 8.230 nan 0.000 0.458 578 E N 2.923 122.851 120.200 -0.453 0.000 2.114 578 E HA 0.313 4.665 4.350 0.004 0.000 0.266 578 E C -1.420 174.912 176.600 -0.447 0.000 0.896 578 E CA -0.335 55.874 56.400 -0.318 0.000 0.750 578 E CB 1.271 30.867 29.700 -0.172 0.000 1.121 578 E HN 0.282 nan 8.360 nan 0.000 0.413 579 F N 1.972 121.884 119.950 -0.064 0.000 2.303 579 F HA 0.075 4.605 4.527 0.004 0.000 0.368 579 F C 1.597 177.423 175.800 0.042 0.000 1.105 579 F CA -0.473 57.514 58.000 -0.022 0.000 1.153 579 F CB 1.048 40.016 39.000 -0.053 0.000 1.362 579 F HN 0.402 nan 8.300 nan 0.000 0.511 580 S N 1.321 117.121 115.700 0.167 0.000 2.515 580 S HA 0.258 4.731 4.470 0.004 0.000 0.231 580 S C 0.765 175.489 174.600 0.207 0.000 0.987 580 S CA 0.233 58.526 58.200 0.155 0.000 0.936 580 S CB 0.046 63.308 63.200 0.102 0.000 0.766 580 S HN 0.480 nan 8.310 nan 0.000 0.528 581 A N 0.929 123.926 122.820 0.295 0.000 2.363 581 A HA 0.590 4.913 4.320 0.004 0.000 0.296 581 A C -0.058 177.773 177.584 0.411 0.000 1.237 581 A CA -0.642 51.610 52.037 0.359 0.000 0.773 581 A CB 0.213 19.459 19.000 0.410 0.000 1.153 581 A HN 0.994 nan 8.150 nan 0.000 0.473 582 C N 0.695 120.185 119.300 0.317 0.000 3.236 582 C HA 0.438 4.901 4.460 0.004 0.000 0.208 582 C C -2.585 172.560 174.990 0.258 0.000 1.879 582 C CA -1.793 57.383 59.018 0.264 0.000 1.262 582 C CB -0.378 27.550 27.740 0.313 0.000 2.186 582 C HN 0.581 nan 8.230 nan 0.000 0.552 583 P HA 0.194 nan 4.420 nan 0.000 0.261 583 P C -0.577 176.768 177.300 0.075 0.000 1.173 583 P CA 1.231 64.321 63.100 -0.017 0.000 0.760 583 P CB 0.297 31.965 31.700 -0.055 0.000 0.783 584 F N 0.258 120.164 119.950 -0.072 0.000 2.588 584 F HA 0.772 5.302 4.527 0.004 0.000 0.314 584 F C -0.718 175.004 175.800 -0.130 0.000 1.069 584 F CA -1.234 56.721 58.000 -0.075 0.000 0.931 584 F CB 1.627 40.444 39.000 -0.306 0.000 1.260 584 F HN 0.399 nan 8.300 nan 0.000 0.465 585 S N 0.358 116.151 115.700 0.156 0.000 2.579 585 S HA 0.959 5.431 4.470 0.004 0.000 0.272 585 S C -0.700 173.865 174.600 -0.059 0.000 1.141 585 S CA -0.206 58.010 58.200 0.026 0.000 0.843 585 S CB 1.503 64.775 63.200 0.119 0.000 1.122 585 S HN 1.460 nan 8.310 nan 0.000 0.468 586 G N -0.142 108.577 108.800 -0.136 0.000 3.382 586 G HA2 0.736 4.699 3.960 0.004 0.000 0.183 586 G HA3 0.736 4.699 3.960 0.004 0.000 0.183 586 G C -1.568 173.329 174.900 -0.005 0.000 1.246 586 G CA -0.342 44.599 45.100 -0.264 0.000 0.828 586 G HN 1.106 nan 8.290 nan 0.000 0.728 587 W N -1.519 119.796 121.300 0.024 0.000 3.062 587 W HA 0.807 5.469 4.660 0.004 0.000 0.336 587 W C -1.507 175.031 176.519 0.031 0.000 1.224 587 W CA -2.137 55.246 57.345 0.063 0.000 1.159 587 W CB 0.432 29.966 29.460 0.123 0.000 1.454 587 W HN 0.444 nan 8.180 nan 0.000 0.569 588 Y N 2.330 122.835 120.300 0.341 0.000 2.326 588 Y HA 0.324 4.877 4.550 0.004 0.000 0.333 588 Y C 0.827 176.807 175.900 0.133 0.000 1.240 588 Y CA -0.582 57.601 58.100 0.137 0.000 1.365 588 Y CB 1.266 39.716 38.460 -0.015 0.000 1.289 588 Y HN 0.422 nan 8.280 nan 0.000 0.548 589 M N 1.850 121.607 119.600 0.262 0.000 2.268 589 M HA 0.357 4.839 4.480 0.004 0.000 0.344 589 M C 1.042 177.358 176.300 0.026 0.000 1.106 589 M CA -0.108 55.278 55.300 0.143 0.000 1.010 589 M CB 1.385 34.044 32.600 0.099 0.000 1.649 589 M HN 0.865 nan 8.290 nan 0.000 0.443 590 G N 1.552 110.321 108.800 -0.052 0.000 2.556 590 G HA2 -0.321 3.642 3.960 0.004 0.000 0.220 590 G HA3 -0.321 3.642 3.960 0.004 0.000 0.220 590 G C 1.134 175.900 174.900 -0.223 0.000 1.156 590 G CA 1.875 46.862 45.100 -0.187 0.000 0.766 590 G HN 0.892 nan 8.290 nan 0.000 0.583 591 T N -0.605 113.864 114.554 -0.142 0.000 2.849 591 T HA -0.087 4.265 4.350 0.004 0.000 0.270 591 T C 1.925 176.485 174.700 -0.233 0.000 1.066 591 T CA 1.719 63.692 62.100 -0.211 0.000 1.130 591 T CB -0.338 68.372 68.868 -0.264 0.000 0.864 591 T HN 0.564 nan 8.240 nan 0.000 0.481 592 E N 0.921 121.008 120.200 -0.188 0.000 2.085 592 E HA -0.063 4.289 4.350 0.004 0.000 0.194 592 E C 2.105 178.482 176.600 -0.371 0.000 0.994 592 E CA 1.467 57.771 56.400 -0.160 0.000 0.801 592 E CB -0.308 29.442 29.700 0.084 0.000 0.743 592 E HN 0.608 nan 8.360 nan 0.000 0.453 593 I N 0.223 120.403 120.570 -0.650 0.000 2.364 593 I HA -0.047 4.126 4.170 0.004 0.000 0.241 593 I C 2.630 178.196 176.117 -0.918 0.000 1.082 593 I CA 0.869 61.484 61.300 -1.142 0.000 1.401 593 I CB -0.584 36.534 38.000 -1.470 0.000 1.126 593 I HN 0.100 nan 8.210 nan 0.000 0.429 594 G N 0.715 109.180 108.800 -0.557 0.000 2.442 594 G HA2 -0.138 3.825 3.960 0.004 0.000 0.219 594 G HA3 -0.138 3.825 3.960 0.004 0.000 0.219 594 G C 1.570 176.411 174.900 -0.098 0.000 1.141 594 G CA 1.155 46.125 45.100 -0.218 0.000 0.763 594 G HN 0.228 nan 8.290 nan 0.000 0.554 595 V N 0.210 120.023 119.914 -0.170 0.000 2.502 595 V HA 0.075 4.198 4.120 0.004 0.000 0.234 595 V C 2.773 178.806 176.094 -0.103 0.000 1.072 595 V CA 0.884 63.113 62.300 -0.118 0.000 1.094 595 V CB -0.362 31.363 31.823 -0.164 0.000 0.761 595 V HN 0.107 nan 8.190 nan 0.000 0.489 596 R N 1.020 121.429 120.500 -0.152 0.000 2.064 596 R HA -0.083 4.260 4.340 0.004 0.000 0.228 596 R C 1.935 178.194 176.300 -0.068 0.000 1.144 596 R CA 1.747 57.782 56.100 -0.109 0.000 0.932 596 R CB -1.269 28.956 30.300 -0.125 0.000 0.833 596 R HN 0.498 nan 8.270 nan 0.000 0.429 597 D N 0.007 120.293 120.400 -0.189 0.000 2.144 597 D HA -0.143 4.499 4.640 0.004 0.000 0.199 597 D C 2.032 178.379 176.300 0.079 0.000 0.984 597 D CA 1.233 55.142 54.000 -0.151 0.000 0.834 597 D CB -0.252 40.129 40.800 -0.700 0.000 0.955 597 D HN 0.397 nan 8.370 nan 0.000 0.465 598 Y N -0.500 119.734 120.300 -0.111 0.000 2.389 598 Y HA 0.004 4.557 4.550 0.004 0.000 0.292 598 Y C 2.162 178.113 175.900 0.086 0.000 1.117 598 Y CA 0.176 58.285 58.100 0.016 0.000 1.195 598 Y CB 0.437 38.868 38.460 -0.048 0.000 1.076 598 Y HN 0.003 nan 8.280 nan 0.000 0.548 599 C N -0.670 118.745 119.300 0.192 0.000 3.070 599 C HA 0.168 4.631 4.460 0.004 0.000 0.280 599 C C 0.231 175.267 174.990 0.077 0.000 1.264 599 C CA -0.733 58.359 59.018 0.123 0.000 1.690 599 C CB -0.781 27.005 27.740 0.077 0.000 2.049 599 C HN 0.235 nan 8.230 nan 0.000 0.636 600 D N 1.510 121.951 120.400 0.068 0.000 2.472 600 D HA 0.005 4.647 4.640 0.004 0.000 0.237 600 D C 0.828 177.167 176.300 0.065 0.000 1.141 600 D CA 0.561 54.588 54.000 0.044 0.000 0.875 600 D CB 0.392 41.218 40.800 0.043 0.000 1.192 600 D HN 0.346 nan 8.370 nan 0.000 0.450 601 N N -0.212 118.515 118.700 0.045 0.000 2.223 601 N HA -0.112 4.630 4.740 0.004 0.000 0.185 601 N C 0.923 176.462 175.510 0.049 0.000 1.016 601 N CA 0.630 53.709 53.050 0.049 0.000 0.863 601 N CB 0.179 38.688 38.487 0.037 0.000 0.983 601 N HN 0.117 nan 8.380 nan 0.000 0.429 602 S N -0.130 115.598 115.700 0.046 0.000 2.631 602 S HA 0.205 4.677 4.470 0.004 0.000 0.217 602 S C 0.726 175.355 174.600 0.050 0.000 0.958 602 S CA 0.089 58.315 58.200 0.042 0.000 0.920 602 S CB 0.238 63.462 63.200 0.040 0.000 0.776 602 S HN 0.195 nan 8.310 nan 0.000 0.517 603 R N -0.251 120.295 120.500 0.077 0.000 2.769 603 R HA 0.373 4.715 4.340 0.004 0.000 0.117 603 R C 0.749 177.100 176.300 0.085 0.000 1.152 603 R CA -0.499 55.670 56.100 0.114 0.000 0.887 603 R CB -1.008 29.423 30.300 0.217 0.000 1.099 603 R HN 0.161 nan 8.270 nan 0.000 0.398 604 Y N 1.600 122.024 120.300 0.207 0.000 2.439 604 Y HA -0.003 4.549 4.550 0.004 0.000 0.292 604 Y C 0.683 176.657 175.900 0.123 0.000 1.130 604 Y CA 1.150 59.365 58.100 0.191 0.000 1.254 604 Y CB -0.269 38.372 38.460 0.301 0.000 1.000 604 Y HN 0.544 nan 8.280 nan 0.000 0.554 605 N N 1.038 119.881 118.700 0.239 0.000 2.688 605 N HA -0.222 4.521 4.740 0.004 0.000 0.258 605 N C 0.524 176.121 175.510 0.144 0.000 1.016 605 N CA 0.319 53.462 53.050 0.156 0.000 0.747 605 N CB -0.965 37.584 38.487 0.103 0.000 0.895 605 N HN 0.615 nan 8.380 nan 0.000 0.543 606 I N -2.758 117.902 120.570 0.151 0.000 3.684 606 I HA 0.028 4.201 4.170 0.004 0.000 0.304 606 I C 1.775 177.956 176.117 0.107 0.000 1.278 606 I CA -0.276 61.081 61.300 0.095 0.000 1.272 606 I CB -0.068 37.942 38.000 0.017 0.000 1.029 606 I HN 0.229 nan 8.210 nan 0.000 0.458 607 L N 1.197 122.505 121.223 0.142 0.000 2.013 607 L HA -0.213 4.130 4.340 0.004 0.000 0.212 607 L C 2.707 179.751 176.870 0.291 0.000 1.073 607 L CA 1.883 56.838 54.840 0.191 0.000 0.753 607 L CB -0.495 41.649 42.059 0.142 0.000 0.890 607 L HN 0.386 nan 8.230 nan 0.000 0.432 608 E N -0.330 120.031 120.200 0.267 0.000 2.023 608 E HA -0.307 4.045 4.350 0.004 0.000 0.196 608 E C 2.076 178.695 176.600 0.031 0.000 1.003 608 E CA 1.629 58.136 56.400 0.178 0.000 0.809 608 E CB -0.076 29.677 29.700 0.089 0.000 0.755 608 E HN 0.433 nan 8.360 nan 0.000 0.449 609 E N 0.377 120.580 120.200 0.007 0.000 2.097 609 E HA -0.202 4.150 4.350 0.004 0.000 0.196 609 E C 2.073 178.614 176.600 -0.099 0.000 1.000 609 E CA 1.413 57.773 56.400 -0.066 0.000 0.804 609 E CB 0.119 29.787 29.700 -0.054 0.000 0.740 609 E HN 0.059 nan 8.360 nan 0.000 0.454 610 V N 0.928 120.836 119.914 -0.009 0.000 2.626 610 V HA -0.215 3.907 4.120 0.004 0.000 0.252 610 V C 2.331 178.445 176.094 0.033 0.000 1.067 610 V CA 1.574 63.906 62.300 0.052 0.000 1.081 610 V CB -0.543 31.378 31.823 0.163 0.000 0.686 610 V HN 0.434 nan 8.190 nan 0.000 0.468 611 A N -0.077 122.783 122.820 0.067 0.000 1.897 611 A HA -0.152 4.170 4.320 0.004 0.000 0.215 611 A C 2.294 179.793 177.584 -0.141 0.000 1.181 611 A CA 1.515 53.593 52.037 0.069 0.000 0.620 611 A CB -0.314 18.820 19.000 0.223 0.000 0.821 611 A HN 0.513 nan 8.150 nan 0.000 0.443 612 K N 0.020 120.290 120.400 -0.217 0.000 1.991 612 K HA -0.144 4.178 4.320 0.004 0.000 0.212 612 K C 1.882 178.251 176.600 -0.385 0.000 1.049 612 K CA 1.466 57.585 56.287 -0.281 0.000 0.932 612 K CB -0.233 32.114 32.500 -0.256 0.000 0.717 612 K HN 0.166 nan 8.250 nan 0.000 0.441 613 K N 0.633 120.690 120.400 -0.571 0.000 2.228 613 K HA -0.134 4.188 4.320 0.004 0.000 0.205 613 K C 1.851 177.866 176.600 -0.975 0.000 1.045 613 K CA 1.438 57.095 56.287 -1.049 0.000 0.931 613 K CB -0.199 31.138 32.500 -1.939 0.000 0.727 613 K HN 0.335 nan 8.250 nan 0.000 0.458 614 M N -0.078 119.193 119.600 -0.547 0.000 2.556 614 M HA -0.035 4.448 4.480 0.004 0.000 0.245 614 M C -0.397 175.790 176.300 -0.188 0.000 1.128 614 M CA 0.106 55.231 55.300 -0.291 0.000 1.069 614 M CB -0.262 32.276 32.600 -0.103 0.000 1.469 614 M HN 0.077 nan 8.290 nan 0.000 0.494 615 D N 1.861 122.123 120.400 -0.230 0.000 2.927 615 D HA -0.163 4.479 4.640 0.004 0.000 0.236 615 D C -1.115 175.126 176.300 -0.099 0.000 1.163 615 D CA 0.286 54.186 54.000 -0.166 0.000 0.801 615 D CB -0.526 40.190 40.800 -0.139 0.000 0.975 615 D HN 0.287 nan 8.370 nan 0.000 0.413 616 L N 0.858 122.023 121.223 -0.098 0.000 2.352 616 L HA 0.413 4.755 4.340 0.004 0.000 0.269 616 L C 0.770 177.583 176.870 -0.096 0.000 1.034 616 L CA -0.989 53.834 54.840 -0.027 0.000 0.806 616 L CB 1.043 43.149 42.059 0.079 0.000 1.244 616 L HN 0.124 nan 8.230 nan 0.000 0.447 617 D N 2.117 122.496 120.400 -0.035 0.000 2.416 617 D HA 0.125 4.767 4.640 0.004 0.000 0.240 617 D C 0.412 176.613 176.300 -0.165 0.000 1.250 617 D CA 0.186 54.142 54.000 -0.073 0.000 0.967 617 D CB 0.673 41.474 40.800 0.002 0.000 1.059 617 D HN 0.363 nan 8.370 nan 0.000 0.512 618 M N 2.399 121.740 119.600 -0.433 0.000 2.568 618 M HA 0.136 4.618 4.480 0.004 0.000 0.226 618 M C 1.745 177.808 176.300 -0.395 0.000 1.148 618 M CA -0.078 54.679 55.300 -0.905 0.000 1.007 618 M CB 0.419 32.276 32.600 -1.239 0.000 1.651 618 M HN 0.155 nan 8.290 nan 0.000 0.488 619 R N 1.840 122.236 120.500 -0.174 0.000 2.075 619 R HA -0.042 4.301 4.340 0.004 0.000 0.232 619 R C 0.230 176.540 176.300 0.016 0.000 1.126 619 R CA 1.019 57.077 56.100 -0.071 0.000 0.963 619 R CB 0.024 30.297 30.300 -0.046 0.000 0.858 619 R HN 0.354 nan 8.270 nan 0.000 0.435 620 K N -0.539 119.910 120.400 0.082 0.000 2.482 620 K HA 0.234 4.557 4.320 0.004 0.000 0.251 620 K C 0.421 177.164 176.600 0.239 0.000 0.936 620 K CA -0.372 55.996 56.287 0.135 0.000 0.791 620 K CB 1.951 34.500 32.500 0.083 0.000 1.213 620 K HN -0.130 nan 8.250 nan 0.000 0.428 621 T N -0.976 113.717 114.554 0.230 0.000 2.685 621 T HA -0.289 4.064 4.350 0.004 0.000 0.268 621 T C 1.820 176.577 174.700 0.094 0.000 1.034 621 T CA 2.074 64.277 62.100 0.171 0.000 1.149 621 T CB -0.786 68.125 68.868 0.071 0.000 0.860 621 T HN 0.684 nan 8.240 nan 0.000 0.449 622 S N 2.053 117.803 115.700 0.083 0.000 2.571 622 S HA -0.097 4.375 4.470 0.004 0.000 0.245 622 S C 2.092 176.736 174.600 0.074 0.000 0.976 622 S CA 0.973 59.207 58.200 0.057 0.000 0.954 622 S CB -0.971 62.258 63.200 0.047 0.000 0.756 622 S HN 0.863 nan 8.310 nan 0.000 0.535 623 S N 1.647 117.425 115.700 0.129 0.000 2.496 623 S HA 0.213 4.685 4.470 0.004 0.000 0.224 623 S C 0.926 175.603 174.600 0.128 0.000 0.996 623 S CA 0.214 58.500 58.200 0.143 0.000 0.927 623 S CB -0.924 62.400 63.200 0.206 0.000 0.774 623 S HN 0.628 nan 8.310 nan 0.000 0.524 624 L N 1.038 122.306 121.223 0.074 0.000 3.608 624 L HA -0.153 4.189 4.340 0.004 0.000 0.422 624 L C 1.458 178.327 176.870 -0.000 0.000 1.260 624 L CA 0.588 55.412 54.840 -0.028 0.000 0.889 624 L CB -2.437 39.620 42.059 -0.003 0.000 1.821 624 L HN 0.740 nan 8.230 nan 0.000 0.884 625 W N -0.224 121.089 121.300 0.022 0.000 2.436 625 W HA -0.074 4.589 4.660 0.004 0.000 0.284 625 W C 1.679 178.217 176.519 0.032 0.000 1.225 625 W CA 1.118 58.478 57.345 0.024 0.000 1.271 625 W CB -0.592 28.873 29.460 0.009 0.000 1.114 625 W HN 0.268 nan 8.180 nan 0.000 0.559 626 K N 1.066 120.936 120.400 -0.884 0.000 2.057 626 K HA -0.147 4.176 4.320 0.004 0.000 0.206 626 K C 1.502 177.941 176.600 -0.267 0.000 1.050 626 K CA 2.270 58.101 56.287 -0.760 0.000 0.935 626 K CB -0.264 31.653 32.500 -0.972 0.000 0.715 626 K HN 0.040 nan 8.250 nan 0.000 0.439 627 D N 0.646 120.920 120.400 -0.210 0.000 2.117 627 D HA -0.147 4.495 4.640 0.004 0.000 0.198 627 D C 1.984 178.286 176.300 0.003 0.000 0.982 627 D CA 1.070 55.018 54.000 -0.086 0.000 0.828 627 D CB 0.001 40.759 40.800 -0.070 0.000 0.967 627 D HN 0.186 nan 8.370 nan 0.000 0.464 628 Q N 0.211 120.039 119.800 0.047 0.000 2.050 628 Q HA -0.111 4.232 4.340 0.004 0.000 0.202 628 Q C 2.317 178.412 176.000 0.159 0.000 0.980 628 Q CA 1.366 57.238 55.803 0.116 0.000 0.840 628 Q CB -0.205 28.622 28.738 0.148 0.000 0.898 628 Q HN 0.303 nan 8.270 nan 0.000 0.424 629 A N 0.862 123.785 122.820 0.172 0.000 1.933 629 A HA -0.180 4.143 4.320 0.004 0.000 0.218 629 A C 2.046 179.747 177.584 0.195 0.000 1.175 629 A CA 1.097 53.266 52.037 0.219 0.000 0.628 629 A CB -0.607 18.540 19.000 0.245 0.000 0.814 629 A HN 0.340 nan 8.150 nan 0.000 0.444 630 L N 0.034 121.323 121.223 0.111 0.000 1.989 630 L HA -0.142 4.200 4.340 0.004 0.000 0.211 630 L C 2.418 179.350 176.870 0.102 0.000 1.071 630 L CA 2.086 56.976 54.840 0.082 0.000 0.749 630 L CB -0.686 41.376 42.059 0.005 0.000 0.890 630 L HN 0.161 nan 8.230 nan 0.000 0.431 631 V N -0.031 119.943 119.914 0.101 0.000 2.282 631 V HA -0.298 3.824 4.120 0.004 0.000 0.249 631 V C 2.708 178.893 176.094 0.150 0.000 1.057 631 V CA 1.965 64.332 62.300 0.111 0.000 1.032 631 V CB -0.740 31.151 31.823 0.112 0.000 0.645 631 V HN 0.482 nan 8.190 nan 0.000 0.447 632 E N -0.047 120.292 120.200 0.232 0.000 2.058 632 E HA -0.207 4.145 4.350 0.004 0.000 0.194 632 E C 2.124 178.884 176.600 0.266 0.000 0.997 632 E CA 1.593 58.201 56.400 0.346 0.000 0.801 632 E CB -0.471 29.528 29.700 0.498 0.000 0.746 632 E HN 0.595 nan 8.360 nan 0.000 0.450 633 I N 1.587 122.337 120.570 0.300 0.000 2.208 633 I HA -0.278 3.894 4.170 0.004 0.000 0.245 633 I C 2.082 178.268 176.117 0.115 0.000 1.097 633 I CA 0.948 62.428 61.300 0.299 0.000 1.363 633 I CB -0.307 37.918 38.000 0.374 0.000 1.051 633 I HN 0.086 nan 8.210 nan 0.000 0.413 634 N N 0.694 119.441 118.700 0.079 0.000 2.331 634 N HA -0.051 4.691 4.740 0.004 0.000 0.180 634 N C 1.950 177.443 175.510 -0.027 0.000 1.019 634 N CA 1.148 54.204 53.050 0.011 0.000 0.881 634 N CB 0.084 38.584 38.487 0.022 0.000 0.972 634 N HN 0.378 nan 8.380 nan 0.000 0.435 635 I N 1.112 121.655 120.570 -0.045 0.000 2.353 635 I HA -0.181 3.991 4.170 0.004 0.000 0.248 635 I C 2.381 178.365 176.117 -0.222 0.000 1.119 635 I CA 0.544 61.762 61.300 -0.136 0.000 1.417 635 I CB -0.149 37.726 38.000 -0.209 0.000 1.078 635 I HN 0.034 nan 8.210 nan 0.000 0.421 636 A N 0.363 123.000 122.820 -0.305 0.000 1.902 636 A HA -0.144 4.179 4.320 0.004 0.000 0.217 636 A C 2.412 179.928 177.584 -0.114 0.000 1.181 636 A CA 1.615 53.421 52.037 -0.384 0.000 0.623 636 A CB -0.898 17.552 19.000 -0.916 0.000 0.818 636 A HN 0.222 nan 8.150 nan 0.000 0.443 637 V N 0.148 120.019 119.914 -0.072 0.000 2.295 637 V HA -0.262 3.860 4.120 0.004 0.000 0.246 637 V C 2.588 178.641 176.094 -0.069 0.000 1.049 637 V CA 2.025 64.295 62.300 -0.051 0.000 1.024 637 V CB -0.800 30.907 31.823 -0.193 0.000 0.648 637 V HN 0.569 nan 8.190 nan 0.000 0.447 638 L N -1.269 119.901 121.223 -0.088 0.000 2.046 638 L HA -0.220 4.122 4.340 0.004 0.000 0.208 638 L C 2.509 179.404 176.870 0.042 0.000 1.077 638 L CA 2.095 56.904 54.840 -0.050 0.000 0.747 638 L CB -0.725 41.311 42.059 -0.038 0.000 0.896 638 L HN 0.441 nan 8.230 nan 0.000 0.432 639 Y N 0.494 120.740 120.300 -0.090 0.000 2.163 639 Y HA -0.241 4.312 4.550 0.004 0.000 0.288 639 Y C 2.757 178.644 175.900 -0.023 0.000 1.136 639 Y CA 1.686 59.731 58.100 -0.093 0.000 1.147 639 Y CB -0.281 38.059 38.460 -0.200 0.000 0.987 639 Y HN 0.048 nan 8.280 nan 0.000 0.509 640 S N 0.309 115.965 115.700 -0.074 0.000 2.359 640 S HA -0.175 4.298 4.470 0.004 0.000 0.224 640 S C 1.772 176.348 174.600 -0.039 0.000 1.035 640 S CA 1.592 59.732 58.200 -0.100 0.000 1.018 640 S CB -0.744 62.520 63.200 0.107 0.000 0.876 640 S HN 0.435 nan 8.310 nan 0.000 0.448 641 F N 1.903 121.774 119.950 -0.132 0.000 2.102 641 F HA -0.085 4.444 4.527 0.004 0.000 0.298 641 F C 2.664 178.391 175.800 -0.122 0.000 1.105 641 F CA 1.033 58.978 58.000 -0.090 0.000 1.239 641 F CB -0.834 38.138 39.000 -0.046 0.000 0.991 641 F HN 0.212 nan 8.300 nan 0.000 0.474 642 Q N -0.668 119.156 119.800 0.040 0.000 2.124 642 Q HA -0.162 4.180 4.340 0.004 0.000 0.202 642 Q C 2.369 178.287 176.000 -0.137 0.000 0.977 642 Q CA 1.823 57.596 55.803 -0.050 0.000 0.850 642 Q CB -0.328 28.380 28.738 -0.051 0.000 0.901 642 Q HN 0.275 nan 8.270 nan 0.000 0.429 643 S N 0.999 116.540 115.700 -0.265 0.000 2.368 643 S HA -0.115 4.358 4.470 0.004 0.000 0.224 643 S C 1.032 175.521 174.600 -0.185 0.000 1.029 643 S CA 1.237 59.264 58.200 -0.289 0.000 0.988 643 S CB -0.112 62.792 63.200 -0.493 0.000 0.838 643 S HN 0.336 nan 8.310 nan 0.000 0.462 644 D N 0.806 121.099 120.400 -0.178 0.000 2.349 644 D HA 0.117 4.760 4.640 0.004 0.000 0.224 644 D C 0.118 176.344 176.300 -0.124 0.000 1.029 644 D CA 0.197 54.107 54.000 -0.150 0.000 0.879 644 D CB -0.156 40.532 40.800 -0.187 0.000 0.906 644 D HN 0.305 nan 8.370 nan 0.000 0.528 645 K N -0.615 119.722 120.400 -0.105 0.000 3.071 645 K HA -0.146 4.176 4.320 0.004 0.000 0.265 645 K C -0.779 175.778 176.600 -0.072 0.000 1.060 645 K CA 0.083 56.323 56.287 -0.080 0.000 0.767 645 K CB -1.616 30.840 32.500 -0.073 0.000 1.241 645 K HN 0.047 nan 8.250 nan 0.000 0.486 646 V N 1.391 121.263 119.914 -0.070 0.000 2.394 646 V HA 0.112 4.234 4.120 0.004 0.000 0.282 646 V C 0.900 177.049 176.094 0.091 0.000 1.031 646 V CA -0.596 61.682 62.300 -0.038 0.000 0.881 646 V CB 1.742 33.446 31.823 -0.198 0.000 0.982 646 V HN 0.212 nan 8.190 nan 0.000 0.451 647 T N 6.627 121.207 114.554 0.044 0.000 2.905 647 T HA 0.322 4.674 4.350 0.004 0.000 0.299 647 T C -0.229 174.557 174.700 0.143 0.000 1.024 647 T CA 0.998 63.073 62.100 -0.042 0.000 1.151 647 T CB -0.060 68.668 68.868 -0.235 0.000 0.987 647 T HN 0.591 nan 8.240 nan 0.000 0.535 648 I N 2.456 123.048 120.570 0.038 0.000 2.882 648 I HA 0.585 4.757 4.170 0.004 0.000 0.298 648 I C -1.628 174.521 176.117 0.053 0.000 1.462 648 I CA -0.906 60.467 61.300 0.122 0.000 1.000 648 I CB 1.845 39.880 38.000 0.058 0.000 1.340 648 I HN 0.450 nan 8.210 nan 0.000 0.462 649 V N 6.355 126.355 119.914 0.143 0.000 2.709 649 V HA 0.480 4.602 4.120 0.004 0.000 0.308 649 V C -1.009 175.136 176.094 0.084 0.000 1.062 649 V CA -0.415 61.960 62.300 0.124 0.000 0.901 649 V CB 2.029 34.003 31.823 0.252 0.000 1.003 649 V HN 0.816 nan 8.190 nan 0.000 0.425 650 D N 5.390 125.811 120.400 0.035 0.000 2.344 650 D HA 0.086 4.728 4.640 0.004 0.000 0.244 650 D C 0.976 177.258 176.300 -0.030 0.000 1.134 650 D CA -0.095 53.894 54.000 -0.018 0.000 0.930 650 D CB 0.778 41.529 40.800 -0.082 0.000 1.175 650 D HN 0.817 nan 8.370 nan 0.000 0.437 651 H N 0.470 119.487 119.070 -0.089 0.000 2.421 651 H HA -0.146 4.412 4.556 0.004 0.000 0.298 651 H C 1.330 176.579 175.328 -0.131 0.000 1.087 651 H CA 1.153 57.115 56.048 -0.144 0.000 1.330 651 H CB -0.641 28.975 29.762 -0.243 0.000 1.388 651 H HN 0.528 nan 8.280 nan 0.000 0.526 652 H N 0.767 119.679 119.070 -0.264 0.000 2.299 652 H HA -0.081 4.477 4.556 0.004 0.000 0.302 652 H C 2.531 177.850 175.328 -0.014 0.000 1.078 652 H CA 1.432 57.414 56.048 -0.109 0.000 1.323 652 H CB -0.224 29.438 29.762 -0.168 0.000 1.381 652 H HN 0.382 nan 8.280 nan 0.000 0.498 653 S N 0.493 116.255 115.700 0.103 0.000 2.359 653 S HA -0.148 4.324 4.470 0.004 0.000 0.224 653 S C 2.445 177.118 174.600 0.121 0.000 1.035 653 S CA 1.328 59.585 58.200 0.095 0.000 1.018 653 S CB -0.343 62.899 63.200 0.070 0.000 0.876 653 S HN 0.481 nan 8.310 nan 0.000 0.448 654 A N 0.721 123.615 122.820 0.124 0.000 1.902 654 A HA -0.086 4.236 4.320 0.004 0.000 0.217 654 A C 2.467 180.159 177.584 0.179 0.000 1.181 654 A CA 2.430 54.562 52.037 0.159 0.000 0.623 654 A CB -1.572 17.516 19.000 0.145 0.000 0.818 654 A HN 0.799 nan 8.150 nan 0.000 0.443 655 T N -2.317 112.328 114.554 0.153 0.000 2.904 655 T HA -0.096 4.256 4.350 0.004 0.000 0.267 655 T C 1.736 176.574 174.700 0.230 0.000 1.059 655 T CA 1.351 63.564 62.100 0.189 0.000 1.137 655 T CB -0.274 68.671 68.868 0.129 0.000 0.879 655 T HN 0.619 nan 8.240 nan 0.000 0.467 656 E N 1.117 121.425 120.200 0.180 0.000 2.077 656 E HA -0.125 4.227 4.350 0.004 0.000 0.193 656 E C 2.289 178.980 176.600 0.152 0.000 0.989 656 E CA 1.223 57.716 56.400 0.154 0.000 0.800 656 E CB -0.205 29.568 29.700 0.121 0.000 0.746 656 E HN 0.517 nan 8.360 nan 0.000 0.452 657 S N 0.131 115.930 115.700 0.166 0.000 2.368 657 S HA -0.130 4.343 4.470 0.004 0.000 0.224 657 S C 1.472 176.188 174.600 0.195 0.000 1.029 657 S CA 0.965 59.261 58.200 0.161 0.000 0.988 657 S CB -0.409 62.890 63.200 0.165 0.000 0.838 657 S HN 0.394 nan 8.310 nan 0.000 0.462 658 F N 2.380 122.405 119.950 0.126 0.000 2.171 658 F HA -0.105 4.425 4.527 0.004 0.000 0.300 658 F C 1.799 177.703 175.800 0.174 0.000 1.090 658 F CA 0.983 59.078 58.000 0.159 0.000 1.293 658 F CB -0.231 38.841 39.000 0.120 0.000 1.013 658 F HN 0.098 nan 8.300 nan 0.000 0.486 659 I N 0.643 121.262 120.570 0.081 0.000 2.179 659 I HA -0.282 3.890 4.170 0.004 0.000 0.242 659 I C 2.263 178.341 176.117 -0.065 0.000 1.088 659 I CA 1.507 62.805 61.300 -0.003 0.000 1.357 659 I CB -1.245 36.815 38.000 0.101 0.000 1.051 659 I HN 0.196 nan 8.210 nan 0.000 0.409 660 K N -0.410 119.991 120.400 0.002 0.000 2.057 660 K HA -0.254 4.068 4.320 0.004 0.000 0.207 660 K C 2.183 178.767 176.600 -0.027 0.000 1.049 660 K CA 1.656 57.945 56.287 0.003 0.000 0.931 660 K CB -0.403 32.122 32.500 0.042 0.000 0.714 660 K HN 0.342 nan 8.250 nan 0.000 0.440 661 H N 0.823 119.820 119.070 -0.122 0.000 2.353 661 H HA -0.049 4.509 4.556 0.004 0.000 0.300 661 H C 2.035 177.238 175.328 -0.208 0.000 1.090 661 H CA 1.929 57.892 56.048 -0.142 0.000 1.327 661 H CB -0.016 29.659 29.762 -0.146 0.000 1.383 661 H HN 0.078 nan 8.280 nan 0.000 0.508 662 M N 0.052 119.336 119.600 -0.525 0.000 2.117 662 M HA -0.163 4.320 4.480 0.004 0.000 0.262 662 M C 1.946 178.169 176.300 -0.128 0.000 1.065 662 M CA 2.035 57.071 55.300 -0.440 0.000 1.114 662 M CB -0.013 32.315 32.600 -0.454 0.000 1.361 662 M HN 0.432 nan 8.290 nan 0.000 0.408 663 E N 0.062 120.189 120.200 -0.122 0.000 2.077 663 E HA -0.243 4.110 4.350 0.004 0.000 0.193 663 E C 1.696 178.287 176.600 -0.015 0.000 0.989 663 E CA 1.541 57.912 56.400 -0.048 0.000 0.800 663 E CB -0.261 29.405 29.700 -0.056 0.000 0.746 663 E HN 0.545 nan 8.360 nan 0.000 0.452 664 N N 0.812 119.469 118.700 -0.072 0.000 2.104 664 N HA -0.192 4.551 4.740 0.004 0.000 0.190 664 N C 1.626 177.095 175.510 -0.068 0.000 1.024 664 N CA 1.211 54.228 53.050 -0.055 0.000 0.853 664 N CB 0.093 38.549 38.487 -0.051 0.000 1.008 664 N HN 0.085 nan 8.380 nan 0.000 0.424 665 E N -0.756 119.340 120.200 -0.172 0.000 2.106 665 E HA -0.161 4.191 4.350 0.004 0.000 0.192 665 E C 1.701 178.235 176.600 -0.109 0.000 0.984 665 E CA 0.780 57.066 56.400 -0.191 0.000 0.806 665 E CB -0.365 29.112 29.700 -0.372 0.000 0.750 665 E HN 0.558 nan 8.360 nan 0.000 0.458 666 Y N 1.167 121.402 120.300 -0.108 0.000 2.163 666 Y HA -0.152 4.401 4.550 0.004 0.000 0.288 666 Y C 2.605 178.490 175.900 -0.025 0.000 1.136 666 Y CA 1.498 59.572 58.100 -0.043 0.000 1.147 666 Y CB -0.106 38.338 38.460 -0.026 0.000 0.987 666 Y HN -0.039 nan 8.280 nan 0.000 0.509 667 R N -0.985 119.586 120.500 0.118 0.000 2.075 667 R HA -0.150 4.193 4.340 0.004 0.000 0.232 667 R C 2.396 178.712 176.300 0.028 0.000 1.126 667 R CA 1.698 57.837 56.100 0.064 0.000 0.963 667 R CB -0.814 29.512 30.300 0.044 0.000 0.858 667 R HN 0.551 nan 8.270 nan 0.000 0.435 668 C N -1.405 117.900 119.300 0.008 0.000 2.590 668 C HA 0.321 4.783 4.460 0.004 0.000 0.272 668 C C 2.089 177.072 174.990 -0.013 0.000 1.338 668 C CA -0.273 58.747 59.018 0.004 0.000 1.746 668 C CB -0.118 27.633 27.740 0.018 0.000 2.020 668 C HN 0.346 nan 8.230 nan 0.000 0.531 669 R N 0.018 120.490 120.500 -0.047 0.000 2.419 669 R HA 0.332 4.674 4.340 0.004 0.000 0.235 669 R C 1.565 177.802 176.300 -0.106 0.000 0.899 669 R CA 0.939 56.994 56.100 -0.075 0.000 1.048 669 R CB 0.382 30.618 30.300 -0.106 0.000 1.182 669 R HN 0.652 nan 8.270 nan 0.000 0.544 670 G N -0.250 108.483 108.800 -0.112 0.000 2.157 670 G HA2 -0.144 3.819 3.960 0.004 0.000 0.239 670 G HA3 -0.144 3.819 3.960 0.004 0.000 0.239 670 G C 0.160 174.889 174.900 -0.284 0.000 0.982 670 G CA -0.039 44.986 45.100 -0.124 0.000 0.650 670 G HN 0.819 nan 8.290 nan 0.000 0.527 671 G N -2.328 106.160 108.800 -0.520 0.000 2.341 671 G HA2 0.530 4.492 3.960 0.004 0.000 0.293 671 G HA3 0.530 4.492 3.960 0.004 0.000 0.293 671 G C -0.906 173.584 174.900 -0.684 0.000 1.298 671 G CA 0.475 44.963 45.100 -1.020 0.000 0.868 671 G HN 1.857 nan 8.290 nan 0.000 0.540 672 C N 2.191 121.172 119.300 -0.532 0.000 3.140 672 C HA 0.588 5.051 4.460 0.004 0.000 0.374 672 C C -2.546 172.353 174.990 -0.151 0.000 1.055 672 C CA -1.034 57.855 59.018 -0.216 0.000 1.315 672 C CB 0.629 28.302 27.740 -0.111 0.000 1.732 672 C HN 0.698 nan 8.230 nan 0.000 0.532 673 P HA 0.362 nan 4.420 nan 0.000 0.263 673 P C -0.511 176.675 177.300 -0.189 0.000 1.195 673 P CA 0.773 63.463 63.100 -0.682 0.000 0.762 673 P CB 0.982 32.111 31.700 -0.952 0.000 0.799 674 A N 2.714 125.496 122.820 -0.064 0.000 2.520 674 A HA 0.418 4.740 4.320 0.004 0.000 0.298 674 A C -1.031 176.607 177.584 0.091 0.000 1.051 674 A CA -0.574 51.523 52.037 0.100 0.000 0.690 674 A CB 1.360 20.558 19.000 0.330 0.000 1.281 674 A HN 0.452 nan 8.150 nan 0.000 0.402 675 D N 1.864 122.309 120.400 0.074 0.000 2.443 675 D HA 0.132 4.774 4.640 0.004 0.000 0.221 675 D C 0.771 177.203 176.300 0.220 0.000 1.097 675 D CA -0.504 53.574 54.000 0.130 0.000 0.865 675 D CB 0.340 41.175 40.800 0.058 0.000 1.034 675 D HN 0.596 nan 8.370 nan 0.000 0.511 676 W N 3.936 125.275 121.300 0.066 0.000 2.321 676 W HA -0.270 4.393 4.660 0.004 0.000 0.306 676 W C 1.677 178.234 176.519 0.065 0.000 1.217 676 W CA 1.190 58.564 57.345 0.049 0.000 1.257 676 W CB 0.055 29.525 29.460 0.017 0.000 1.145 676 W HN 0.304 nan 8.180 nan 0.000 0.509 677 V N -0.488 119.739 119.914 0.521 0.000 2.392 677 V HA -0.324 3.799 4.120 0.004 0.000 0.249 677 V C 1.602 177.833 176.094 0.228 0.000 1.059 677 V CA 2.167 64.719 62.300 0.420 0.000 1.051 677 V CB -0.926 31.142 31.823 0.408 0.000 0.658 677 V HN 0.313 nan 8.190 nan 0.000 0.455 678 W N -1.329 119.973 121.300 0.004 0.000 2.630 678 W HA 0.194 4.856 4.660 0.004 0.000 0.271 678 W C 2.208 178.634 176.519 -0.155 0.000 1.244 678 W CA 0.016 57.329 57.345 -0.054 0.000 1.353 678 W CB -0.169 29.278 29.460 -0.020 0.000 1.080 678 W HN 0.080 nan 8.180 nan 0.000 0.594 679 I N -0.007 120.548 120.570 -0.025 0.000 2.202 679 I HA -0.125 4.048 4.170 0.004 0.000 0.242 679 I C 0.739 176.666 176.117 -0.317 0.000 1.091 679 I CA 0.877 62.029 61.300 -0.247 0.000 1.368 679 I CB -1.671 36.105 38.000 -0.373 0.000 1.058 679 I HN -0.421 nan 8.210 nan 0.000 0.410 680 V N 3.896 123.528 119.914 -0.469 0.000 2.540 680 V HA 0.024 4.146 4.120 0.004 0.000 0.297 680 V C -1.880 174.031 176.094 -0.304 0.000 1.024 680 V CA -0.889 61.117 62.300 -0.491 0.000 1.105 680 V CB -0.152 31.130 31.823 -0.903 0.000 0.938 680 V HN 0.152 nan 8.190 nan 0.000 0.482 681 P HA 0.113 nan 4.420 nan 0.000 0.268 681 P C -1.786 175.374 177.300 -0.234 0.000 1.208 681 P CA -1.089 61.873 63.100 -0.229 0.000 0.777 681 P CB 0.052 31.613 31.700 -0.233 0.000 0.875 682 P HA -0.030 nan 4.420 nan 0.000 0.239 682 P C -0.048 177.134 177.300 -0.197 0.000 1.184 682 P CA 1.219 64.196 63.100 -0.205 0.000 0.760 682 P CB -0.047 31.529 31.700 -0.207 0.000 0.884 683 M N -5.218 114.228 119.600 -0.256 0.000 2.520 683 M HA 0.497 4.979 4.480 0.004 0.000 0.283 683 M C -0.376 175.784 176.300 -0.234 0.000 1.237 683 M CA -0.664 54.498 55.300 -0.230 0.000 0.885 683 M CB 1.878 34.325 32.600 -0.255 0.000 1.727 683 M HN -0.365 nan 8.290 nan 0.000 0.468 684 S N 0.487 116.106 115.700 -0.135 0.000 3.533 684 S HA -0.184 4.289 4.470 0.004 0.000 0.347 684 S C 1.130 175.670 174.600 -0.100 0.000 1.101 684 S CA 0.916 59.071 58.200 -0.075 0.000 1.009 684 S CB -1.975 61.241 63.200 0.027 0.000 0.916 684 S HN 1.243 nan 8.310 nan 0.000 0.496 685 G N 2.423 111.138 108.800 -0.143 0.000 2.719 685 G HA2 -0.366 3.597 3.960 0.004 0.000 0.219 685 G HA3 -0.366 3.597 3.960 0.004 0.000 0.219 685 G C 1.493 176.214 174.900 -0.298 0.000 1.234 685 G CA 1.746 46.758 45.100 -0.146 0.000 0.788 685 G HN 1.331 nan 8.290 nan 0.000 0.619 686 S N 0.778 116.029 115.700 -0.749 0.000 2.507 686 S HA 0.009 4.481 4.470 0.004 0.000 0.235 686 S C 2.076 176.646 174.600 -0.050 0.000 0.988 686 S CA 1.053 58.728 58.200 -0.875 0.000 0.944 686 S CB -0.440 62.098 63.200 -1.105 0.000 0.762 686 S HN 0.805 nan 8.310 nan 0.000 0.526 687 I N 0.858 121.432 120.570 0.007 0.000 3.806 687 I HA 0.283 4.456 4.170 0.004 0.000 0.321 687 I C 0.213 176.472 176.117 0.238 0.000 1.315 687 I CA -0.332 61.059 61.300 0.153 0.000 1.148 687 I CB -0.604 37.483 38.000 0.145 0.000 1.028 687 I HN 0.224 nan 8.210 nan 0.000 0.415 688 T N -2.113 112.564 114.554 0.205 0.000 2.863 688 T HA 0.469 4.822 4.350 0.004 0.000 0.285 688 T C -1.672 173.197 174.700 0.283 0.000 1.009 688 T CA -1.906 60.328 62.100 0.222 0.000 0.989 688 T CB 2.093 71.033 68.868 0.119 0.000 1.004 688 T HN -0.121 nan 8.240 nan 0.000 0.455 689 P HA -0.144 nan 4.420 nan 0.000 0.218 689 P C 1.842 179.339 177.300 0.329 0.000 1.148 689 P CA 1.328 64.631 63.100 0.337 0.000 0.822 689 P CB -0.368 31.473 31.700 0.235 0.000 0.784 690 V N -3.042 117.006 119.914 0.224 0.000 2.469 690 V HA -0.250 3.873 4.120 0.004 0.000 0.251 690 V C 2.437 178.591 176.094 0.100 0.000 1.064 690 V CA 1.671 64.060 62.300 0.150 0.000 1.066 690 V CB -2.379 29.448 31.823 0.006 0.000 0.667 690 V HN -0.083 nan 8.190 nan 0.000 0.461 691 F N 1.729 121.619 119.950 -0.100 0.000 2.161 691 F HA -0.187 4.342 4.527 0.003 0.000 0.300 691 F C 2.502 178.398 175.800 0.159 0.000 1.089 691 F CA 2.304 60.261 58.000 -0.072 0.000 1.282 691 F CB -0.293 38.534 39.000 -0.287 0.000 1.010 691 F HN 0.270 nan 8.300 nan 0.000 0.485 692 H N -1.027 118.368 119.070 0.541 0.000 2.539 692 H HA 0.085 4.643 4.556 0.004 0.000 0.267 692 H C 0.337 175.907 175.328 0.404 0.000 0.982 692 H CA 0.278 56.599 56.048 0.455 0.000 1.146 692 H CB -0.227 29.779 29.762 0.407 0.000 1.382 692 H HN 0.265 nan 8.280 nan 0.000 0.577 693 Q N 2.010 122.080 119.800 0.451 0.000 2.303 693 Q HA 0.152 4.495 4.340 0.004 0.000 0.257 693 Q C -0.608 175.627 176.000 0.391 0.000 0.941 693 Q CA -0.388 55.635 55.803 0.365 0.000 0.931 693 Q CB 0.791 29.708 28.738 0.297 0.000 1.215 693 Q HN 0.228 nan 8.270 nan 0.000 0.437 694 E N 3.684 124.062 120.200 0.296 0.000 2.373 694 E HA 0.285 4.637 4.350 0.004 0.000 0.267 694 E C -0.464 176.274 176.600 0.230 0.000 1.032 694 E CA 0.219 56.760 56.400 0.234 0.000 0.889 694 E CB 0.856 30.677 29.700 0.201 0.000 0.984 694 E HN 0.604 nan 8.360 nan 0.000 0.425 695 M N 2.362 122.107 119.600 0.242 0.000 2.572 695 M HA 0.437 4.919 4.480 0.004 0.000 0.299 695 M C -1.001 175.422 176.300 0.206 0.000 1.205 695 M CA -0.756 54.703 55.300 0.263 0.000 0.876 695 M CB 1.734 34.540 32.600 0.343 0.000 1.728 695 M HN 0.237 nan 8.290 nan 0.000 0.458 696 L N 1.554 122.910 121.223 0.221 0.000 2.346 696 L HA 0.541 4.883 4.340 0.004 0.000 0.276 696 L C -0.652 176.275 176.870 0.095 0.000 1.006 696 L CA -0.466 54.499 54.840 0.207 0.000 0.817 696 L CB 1.882 44.141 42.059 0.332 0.000 1.272 696 L HN 0.740 nan 8.230 nan 0.000 0.421 697 N N 2.583 121.342 118.700 0.099 0.000 2.372 697 N HA 0.583 5.326 4.740 0.004 0.000 0.285 697 N C -1.817 173.748 175.510 0.092 0.000 1.008 697 N CA -0.396 52.640 53.050 -0.024 0.000 0.880 697 N CB 1.577 40.084 38.487 0.034 0.000 1.239 697 N HN 0.486 nan 8.380 nan 0.000 0.484 698 Y N -0.186 120.136 120.300 0.036 0.000 2.624 698 Y HA 0.460 5.012 4.550 0.004 0.000 0.334 698 Y C -1.359 174.544 175.900 0.006 0.000 1.155 698 Y CA -1.337 56.778 58.100 0.025 0.000 1.046 698 Y CB 0.759 39.246 38.460 0.046 0.000 1.316 698 Y HN 0.234 nan 8.280 nan 0.000 0.457 699 R N 2.251 122.874 120.500 0.205 0.000 2.229 699 R HA 0.664 5.007 4.340 0.004 0.000 0.332 699 R C -1.226 175.147 176.300 0.122 0.000 0.989 699 R CA -0.506 55.652 56.100 0.097 0.000 0.842 699 R CB 1.020 31.345 30.300 0.041 0.000 1.119 699 R HN 0.633 nan 8.270 nan 0.000 0.456 700 L N 1.787 123.064 121.223 0.089 0.000 2.330 700 L HA 0.578 4.921 4.340 0.004 0.000 0.271 700 L C 0.386 177.272 176.870 0.027 0.000 1.013 700 L CA -0.858 54.028 54.840 0.077 0.000 0.816 700 L CB 2.215 44.325 42.059 0.085 0.000 1.287 700 L HN 0.653 nan 8.230 nan 0.000 0.435 701 T N -1.233 113.344 114.554 0.038 0.000 2.912 701 T HA 0.596 4.948 4.350 0.004 0.000 0.288 701 T C -2.662 172.083 174.700 0.075 0.000 1.030 701 T CA -2.212 59.903 62.100 0.025 0.000 1.020 701 T CB 1.657 70.544 68.868 0.031 0.000 1.056 701 T HN 0.194 nan 8.240 nan 0.000 0.480 702 P HA 0.317 nan 4.420 nan 0.000 0.269 702 P C -0.571 176.647 177.300 -0.137 0.000 1.217 702 P CA -0.172 62.893 63.100 -0.059 0.000 0.783 702 P CB 0.431 32.084 31.700 -0.079 0.000 0.898 703 S N 0.013 115.575 115.700 -0.229 0.000 2.570 703 S HA 0.628 5.100 4.470 0.004 0.000 0.270 703 S C -1.300 173.062 174.600 -0.396 0.000 1.149 703 S CA -0.841 57.209 58.200 -0.250 0.000 0.837 703 S CB 0.707 63.834 63.200 -0.123 0.000 1.124 703 S HN 0.125 nan 8.310 nan 0.000 0.465 704 F N 1.437 121.312 119.950 -0.125 0.000 2.410 704 F HA 0.597 5.127 4.527 0.004 0.000 0.349 704 F C 0.835 176.525 175.800 -0.182 0.000 1.117 704 F CA -0.116 57.805 58.000 -0.131 0.000 1.104 704 F CB 1.249 40.145 39.000 -0.174 0.000 1.122 704 F HN 0.498 nan 8.300 nan 0.000 0.483 705 E N 2.501 122.711 120.200 0.017 0.000 2.299 705 E HA 0.281 4.634 4.350 0.004 0.000 0.265 705 E C -1.127 175.448 176.600 -0.042 0.000 0.911 705 E CA -0.869 55.475 56.400 -0.092 0.000 0.789 705 E CB 1.896 31.573 29.700 -0.038 0.000 1.246 705 E HN 0.500 nan 8.360 nan 0.000 0.427 706 Y N 0.886 121.196 120.300 0.017 0.000 2.314 706 Y HA 0.143 4.695 4.550 0.004 0.000 0.334 706 Y C 1.065 176.953 175.900 -0.020 0.000 1.266 706 Y CA -0.196 57.903 58.100 -0.003 0.000 1.391 706 Y CB 0.996 39.442 38.460 -0.024 0.000 1.306 706 Y HN 0.303 nan 8.280 nan 0.000 0.558 707 Q N 1.781 121.669 119.800 0.146 0.000 2.418 707 Q HA 0.488 4.831 4.340 0.004 0.000 0.282 707 Q C -3.105 172.849 176.000 -0.077 0.000 1.044 707 Q CA -2.348 53.467 55.803 0.019 0.000 0.813 707 Q CB 2.066 30.804 28.738 -0.001 0.000 1.428 707 Q HN 0.320 nan 8.270 nan 0.000 0.402 708 P HA 0.040 nan 4.420 nan 0.000 0.269 708 P C -0.714 176.359 177.300 -0.378 0.000 1.209 708 P CA 0.019 62.989 63.100 -0.217 0.000 0.776 708 P CB 0.520 32.114 31.700 -0.177 0.000 0.876 709 D N 4.020 124.081 120.400 -0.565 0.000 2.493 709 D HA -0.037 4.606 4.640 0.004 0.000 0.240 709 D C -0.932 174.729 176.300 -1.065 0.000 1.142 709 D CA -0.588 52.779 54.000 -1.056 0.000 0.872 709 D CB 0.640 40.409 40.800 -1.719 0.000 1.173 709 D HN 0.322 nan 8.370 nan 0.000 0.467 710 P HA -0.166 nan 4.420 nan 0.000 0.216 710 P C 1.479 178.213 177.300 -0.942 0.000 1.150 710 P CA 1.297 63.785 63.100 -1.020 0.000 0.837 710 P CB -0.199 30.643 31.700 -1.431 0.000 0.786 711 W N 0.589 121.370 121.300 -0.865 0.000 2.468 711 W HA 0.008 4.670 4.660 0.004 0.000 0.262 711 W C 1.349 177.853 176.519 -0.025 0.000 1.241 711 W CA 0.523 57.679 57.345 -0.316 0.000 1.232 711 W CB -2.115 27.366 29.460 0.034 0.000 1.124 711 W HN -0.135 nan 8.180 nan 0.000 0.597 712 N N 0.280 118.813 118.700 -0.279 0.000 2.415 712 N HA -0.056 4.686 4.740 0.004 0.000 0.176 712 N C 1.669 177.149 175.510 -0.050 0.000 1.042 712 N CA 2.122 55.116 53.050 -0.093 0.000 0.902 712 N CB -0.338 38.026 38.487 -0.204 0.000 0.986 712 N HN 0.492 nan 8.380 nan 0.000 0.447 713 T N -3.534 110.953 114.554 -0.112 0.000 2.969 713 T HA 0.057 4.409 4.350 0.004 0.000 0.250 713 T C 0.684 175.385 174.700 0.003 0.000 1.021 713 T CA -0.159 61.905 62.100 -0.059 0.000 1.003 713 T CB -0.257 68.546 68.868 -0.108 0.000 1.040 713 T HN 0.034 nan 8.240 nan 0.000 0.492 714 H N 1.835 120.844 119.070 -0.101 0.000 3.070 714 H HA 0.357 4.916 4.556 0.004 0.000 0.313 714 H C -0.482 174.818 175.328 -0.047 0.000 0.997 714 H CA -0.208 55.775 56.048 -0.107 0.000 1.438 714 H CB 0.317 29.985 29.762 -0.158 0.000 1.455 714 H HN 0.060 nan 8.280 nan 0.000 0.575 715 V N 7.523 127.057 119.914 -0.635 0.000 2.356 715 V HA -0.004 4.118 4.120 0.004 0.000 0.258 715 V C -0.124 175.590 176.094 -0.634 0.000 1.065 715 V CA -0.505 61.557 62.300 -0.397 0.000 0.935 715 V CB -0.742 30.931 31.823 -0.249 0.000 1.061 715 V HN 0.726 nan 8.190 nan 0.000 0.484 716 W N 4.658 125.797 121.300 -0.268 0.000 2.181 716 W HA 0.230 4.892 4.660 0.004 0.000 0.335 716 W C 1.345 177.819 176.519 -0.075 0.000 1.310 716 W CA -0.183 57.109 57.345 -0.087 0.000 1.226 716 W CB 0.568 30.070 29.460 0.069 0.000 1.155 716 W HN 0.470 nan 8.180 nan 0.000 0.565 717 K N 2.107 122.623 120.400 0.192 0.000 2.354 717 K HA 0.344 4.666 4.320 0.004 0.000 0.194 717 K C 0.773 177.456 176.600 0.137 0.000 1.045 717 K CA 0.535 56.887 56.287 0.108 0.000 1.026 717 K CB 0.509 33.036 32.500 0.045 0.000 0.866 717 K HN 0.719 nan 8.250 nan 0.000 0.530 718 G N 0.000 108.932 108.800 0.220 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.188 45.100 0.147 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925