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 3hso_1_A 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 0.000 176.217 176.300 -0.139 0.000 0.893 299 R CA 0.000 55.981 56.100 -0.198 0.000 0.921 299 R CB 0.000 30.036 30.300 -0.440 0.000 0.687 300 F N 2.783 122.805 119.950 0.120 0.000 2.426 300 F HA 0.539 4.644 4.527 -0.704 0.000 0.348 300 F C -0.243 175.615 175.800 0.097 0.000 1.124 300 F CA -0.985 57.102 58.000 0.146 0.000 1.008 300 F CB 1.495 40.539 39.000 0.072 0.000 1.139 300 F HN -0.121 nan 8.300 nan 0.000 0.452 301 L N 4.396 125.786 121.223 0.279 0.000 2.329 301 L HA 0.532 4.449 4.340 -0.704 0.000 0.279 301 L C -0.101 176.835 176.870 0.110 0.000 1.014 301 L CA -1.008 53.882 54.840 0.085 0.000 0.814 301 L CB 1.624 43.609 42.059 -0.123 0.000 1.257 301 L HN 0.415 nan 8.230 nan 0.000 0.424 302 K N 2.773 123.209 120.400 0.059 0.000 2.138 302 K HA 0.601 4.499 4.320 -0.704 0.000 0.263 302 K C -0.761 175.843 176.600 0.007 0.000 0.965 302 K CA -0.581 55.723 56.287 0.028 0.000 0.868 302 K CB 2.597 35.097 32.500 0.000 0.000 1.083 302 K HN 0.422 nan 8.250 nan 0.000 0.443 303 V N -0.889 119.001 119.914 -0.040 0.000 2.604 303 V HA 0.539 4.237 4.120 -0.704 0.000 0.305 303 V C -0.375 175.638 176.094 -0.134 0.000 1.043 303 V CA -1.050 61.218 62.300 -0.054 0.000 0.888 303 V CB 1.763 33.559 31.823 -0.045 0.000 0.995 303 V HN 0.687 nan 8.190 nan 0.000 0.429 304 K N 3.357 123.669 120.400 -0.148 0.000 2.221 304 K HA 0.411 4.308 4.320 -0.704 0.000 0.258 304 K C -0.586 175.870 176.600 -0.240 0.000 0.944 304 K CA -0.659 55.438 56.287 -0.317 0.000 0.823 304 K CB 1.447 33.548 32.500 -0.665 0.000 1.113 304 K HN 0.909 nan 8.250 nan 0.000 0.431 305 N N 3.932 122.516 118.700 -0.192 0.000 2.414 305 N HA 0.054 4.372 4.740 -0.704 0.000 0.256 305 N C -0.260 175.208 175.510 -0.069 0.000 1.029 305 N CA -0.194 52.845 53.050 -0.019 0.000 0.948 305 N CB 0.463 38.966 38.487 0.026 0.000 1.102 305 N HN 0.653 nan 8.380 nan 0.000 0.496 306 W N 2.093 123.477 121.300 0.140 0.000 3.180 306 W HA 0.134 4.371 4.660 -0.704 0.000 0.254 306 W C 1.995 178.576 176.519 0.104 0.000 1.318 306 W CA -0.226 57.194 57.345 0.126 0.000 1.608 306 W CB 0.382 29.938 29.460 0.161 0.000 1.124 306 W HN 0.664 nan 8.180 nan 0.000 0.694 307 E N -0.177 120.167 120.200 0.240 0.000 2.201 307 E HA -0.102 3.826 4.350 -0.704 0.000 0.193 307 E C 1.825 178.448 176.600 0.038 0.000 0.957 307 E CA 1.670 58.114 56.400 0.073 0.000 0.858 307 E CB 0.102 29.762 29.700 -0.066 0.000 0.816 307 E HN 0.196 nan 8.360 nan 0.000 0.475 308 T N -2.594 111.978 114.554 0.030 0.000 3.023 308 T HA 0.131 4.059 4.350 -0.704 0.000 0.253 308 T C 0.373 175.050 174.700 -0.037 0.000 1.038 308 T CA 0.420 62.518 62.100 -0.004 0.000 0.962 308 T CB 0.283 69.149 68.868 -0.004 0.000 1.018 308 T HN 0.022 nan 8.240 nan 0.000 0.521 309 D N 0.245 120.603 120.400 -0.070 0.000 3.006 309 D HA -0.134 4.084 4.640 -0.704 0.000 0.208 309 D C -0.033 176.173 176.300 -0.156 0.000 1.116 309 D CA 0.603 54.516 54.000 -0.145 0.000 0.998 309 D CB -1.929 38.812 40.800 -0.099 0.000 1.124 309 D HN 0.461 nan 8.370 nan 0.000 0.413 310 V N 0.595 120.437 119.914 -0.120 0.000 2.617 310 V HA 0.108 3.806 4.120 -0.704 0.000 0.304 310 V C 0.953 176.948 176.094 -0.165 0.000 1.040 310 V CA 0.119 62.347 62.300 -0.120 0.000 1.149 310 V CB 1.435 33.203 31.823 -0.092 0.000 0.914 310 V HN -0.018 nan 8.190 nan 0.000 0.487 311 V N 6.864 126.685 119.914 -0.156 0.000 2.448 311 V HA 0.495 4.192 4.120 -0.704 0.000 0.295 311 V C -0.111 175.884 176.094 -0.166 0.000 1.025 311 V CA -0.491 61.708 62.300 -0.168 0.000 0.859 311 V CB 1.602 33.340 31.823 -0.141 0.000 0.988 311 V HN 0.622 nan 8.190 nan 0.000 0.431 312 L N 3.431 124.511 121.223 -0.237 0.000 2.330 312 L HA 0.686 4.603 4.340 -0.704 0.000 0.271 312 L C 0.064 176.861 176.870 -0.123 0.000 1.013 312 L CA -0.455 54.213 54.840 -0.286 0.000 0.816 312 L CB 2.274 43.848 42.059 -0.809 0.000 1.287 312 L HN 0.527 nan 8.230 nan 0.000 0.435 313 T N 0.081 114.668 114.554 0.054 0.000 2.770 313 T HA 0.197 4.125 4.350 -0.704 0.000 0.283 313 T C -0.710 174.192 174.700 0.336 0.000 0.988 313 T CA -0.465 61.725 62.100 0.150 0.000 0.957 313 T CB 1.273 70.187 68.868 0.077 0.000 0.930 313 T HN 0.430 nan 8.240 nan 0.000 0.443 314 D N 2.359 122.990 120.400 0.385 0.000 2.274 314 D HA 0.218 4.436 4.640 -0.704 0.000 0.239 314 D C 0.858 177.358 176.300 0.333 0.000 1.104 314 D CA -0.330 53.904 54.000 0.389 0.000 0.840 314 D CB 1.550 42.617 40.800 0.445 0.000 1.100 314 D HN 0.630 nan 8.370 nan 0.000 0.477 315 T N 0.984 115.620 114.554 0.137 0.000 2.975 315 T HA -0.016 3.911 4.350 -0.704 0.000 0.257 315 T C 1.716 176.309 174.700 -0.180 0.000 1.003 315 T CA -0.261 61.843 62.100 0.006 0.000 0.932 315 T CB 0.096 68.898 68.868 -0.111 0.000 1.087 315 T HN 0.244 nan 8.240 nan 0.000 0.512 316 L N 2.936 124.092 121.223 -0.112 0.000 2.291 316 L HA 0.027 3.944 4.340 -0.704 0.000 0.214 316 L C 2.501 179.188 176.870 -0.304 0.000 1.120 316 L CA 1.638 56.396 54.840 -0.137 0.000 0.799 316 L CB -0.864 41.175 42.059 -0.033 0.000 0.925 316 L HN 0.570 nan 8.230 nan 0.000 0.446 317 H N -1.242 117.498 119.070 -0.550 0.000 2.489 317 H HA -0.128 4.005 4.556 -0.704 0.000 0.293 317 H C 1.845 176.892 175.328 -0.468 0.000 1.066 317 H CA 1.472 56.866 56.048 -1.090 0.000 1.305 317 H CB -0.609 28.529 29.762 -1.040 0.000 1.386 317 H HN 0.433 nan 8.280 nan 0.000 0.551 318 L N 0.461 121.186 121.223 -0.829 0.000 2.291 318 L HA -0.057 3.861 4.340 -0.704 0.000 0.214 318 L C 2.149 178.886 176.870 -0.222 0.000 1.120 318 L CA 0.614 55.179 54.840 -0.458 0.000 0.799 318 L CB -0.142 41.688 42.059 -0.382 0.000 0.925 318 L HN 0.030 nan 8.230 nan 0.000 0.446 319 K N 0.013 120.296 120.400 -0.195 0.000 2.486 319 K HA 0.056 3.954 4.320 -0.704 0.000 0.194 319 K C 0.986 177.563 176.600 -0.038 0.000 1.033 319 K CA 0.131 56.367 56.287 -0.086 0.000 1.004 319 K CB -0.212 32.255 32.500 -0.055 0.000 0.798 319 K HN 0.163 nan 8.250 nan 0.000 0.495 320 S N 1.044 116.706 115.700 -0.063 0.000 2.549 320 S HA 0.021 4.069 4.470 -0.704 0.000 0.286 320 S C 1.285 175.903 174.600 0.030 0.000 1.314 320 S CA 0.407 58.624 58.200 0.029 0.000 1.062 320 S CB 0.700 63.920 63.200 0.034 0.000 0.865 320 S HN 0.472 nan 8.310 nan 0.000 0.498 321 T N 3.692 118.278 114.554 0.053 0.000 3.151 321 T HA 0.296 4.224 4.350 -0.704 0.000 0.239 321 T C 0.684 175.409 174.700 0.042 0.000 0.979 321 T CA -0.227 61.896 62.100 0.039 0.000 1.194 321 T CB -0.400 68.490 68.868 0.038 0.000 0.982 321 T HN 0.401 nan 8.240 nan 0.000 0.428 322 L N 1.628 122.880 121.223 0.049 0.000 2.469 322 L HA 0.481 4.399 4.340 -0.704 0.000 0.253 322 L C 0.401 177.303 176.870 0.053 0.000 1.143 322 L CA -0.366 54.501 54.840 0.044 0.000 0.804 322 L CB 0.605 42.685 42.059 0.035 0.000 1.214 322 L HN 0.314 nan 8.230 nan 0.000 0.476 323 E N -1.276 118.952 120.200 0.047 0.000 2.371 323 E HA 0.121 4.049 4.350 -0.704 0.000 0.257 323 E C 0.438 177.072 176.600 0.058 0.000 1.134 323 E CA 0.589 57.019 56.400 0.050 0.000 0.919 323 E CB 0.752 30.477 29.700 0.042 0.000 1.025 323 E HN 0.723 nan 8.360 nan 0.000 0.438 324 T N -1.859 112.732 114.554 0.062 0.000 3.015 324 T HA 0.284 4.211 4.350 -0.704 0.000 0.250 324 T C 1.342 176.077 174.700 0.057 0.000 1.057 324 T CA 0.363 62.503 62.100 0.067 0.000 1.066 324 T CB 0.375 69.290 68.868 0.079 0.000 0.959 324 T HN 0.723 nan 8.240 nan 0.000 0.488 325 G N 0.547 109.379 108.800 0.052 0.000 2.349 325 G HA2 -0.229 3.309 3.960 -0.704 0.000 0.213 325 G HA3 -0.229 3.309 3.960 -0.704 0.000 0.213 325 G C 0.384 175.313 174.900 0.048 0.000 1.044 325 G CA -0.247 44.882 45.100 0.049 0.000 0.633 325 G HN 0.737 nan 8.290 nan 0.000 0.506 326 C N 1.868 121.198 119.300 0.050 0.000 2.480 326 C HA 0.822 4.860 4.460 -0.704 0.000 0.358 326 C C 1.225 176.244 174.990 0.047 0.000 1.309 326 C CA 0.669 59.715 59.018 0.047 0.000 2.465 326 C CB 0.870 28.636 27.740 0.043 0.000 2.379 326 C HN 1.060 nan 8.230 nan 0.000 0.642 327 T N -1.710 112.875 114.554 0.051 0.000 2.742 327 T HA 0.387 4.315 4.350 -0.704 0.000 0.282 327 T C 0.441 175.163 174.700 0.036 0.000 1.025 327 T CA -0.398 61.736 62.100 0.058 0.000 1.020 327 T CB 0.935 69.858 68.868 0.092 0.000 1.317 327 T HN 0.531 nan 8.240 nan 0.000 0.538 328 E N -0.351 119.860 120.200 0.019 0.000 2.204 328 E HA -0.077 3.851 4.350 -0.704 0.000 0.195 328 E C 1.794 178.285 176.600 -0.181 0.000 0.990 328 E CA 1.367 57.711 56.400 -0.094 0.000 0.821 328 E CB -0.164 29.444 29.700 -0.154 0.000 0.750 328 E HN 0.599 nan 8.360 nan 0.000 0.477 329 H N -1.454 117.619 119.070 0.004 0.000 2.547 329 H HA 0.290 4.424 4.556 -0.704 0.000 0.272 329 H C 0.273 175.604 175.328 0.004 0.000 0.971 329 H CA 0.388 56.438 56.048 0.003 0.000 1.245 329 H CB 1.023 30.788 29.762 0.004 0.000 1.440 329 H HN 0.099 nan 8.280 nan 0.000 0.540 330 I N 0.946 121.581 120.570 0.108 0.000 2.548 330 I HA 0.143 3.891 4.170 -0.704 0.000 0.287 330 I C -0.940 175.204 176.117 0.045 0.000 1.103 330 I CA -0.633 60.708 61.300 0.068 0.000 1.049 330 I CB 1.586 39.626 38.000 0.068 0.000 1.232 330 I HN 0.029 nan 8.210 nan 0.000 0.429 331 C N 7.997 127.315 119.300 0.030 0.000 2.347 331 C HA 0.498 4.535 4.460 -0.704 0.000 0.353 331 C C 0.815 175.825 174.990 0.034 0.000 1.273 331 C CA -0.458 58.576 59.018 0.026 0.000 1.861 331 C CB 0.128 27.873 27.740 0.010 0.000 2.420 331 C HN 0.845 nan 8.230 nan 0.000 0.542 332 M N 5.319 124.945 119.600 0.043 0.000 2.771 332 M HA 0.198 4.256 4.480 -0.704 0.000 0.341 332 M C 1.735 178.074 176.300 0.065 0.000 1.226 332 M CA -0.007 55.324 55.300 0.051 0.000 0.955 332 M CB 0.114 32.744 32.600 0.051 0.000 1.318 332 M HN 1.008 nan 8.290 nan 0.000 0.514 333 G N 1.121 109.959 108.800 0.063 0.000 2.479 333 G HA2 -0.203 3.334 3.960 -0.704 0.000 0.220 333 G HA3 -0.203 3.334 3.960 -0.704 0.000 0.220 333 G C 1.415 176.390 174.900 0.125 0.000 1.115 333 G CA 1.466 46.617 45.100 0.086 0.000 0.757 333 G HN 0.581 nan 8.290 nan 0.000 0.560 334 S N -0.423 115.344 115.700 0.113 0.000 2.554 334 S HA 0.354 4.402 4.470 -0.704 0.000 0.226 334 S C 0.553 175.236 174.600 0.138 0.000 0.980 334 S CA -0.638 57.646 58.200 0.140 0.000 0.939 334 S CB 0.145 63.409 63.200 0.106 0.000 0.832 334 S HN -0.020 nan 8.310 nan 0.000 0.486 335 I N 2.497 123.136 120.570 0.115 0.000 2.471 335 I HA 0.254 4.002 4.170 -0.704 0.000 0.286 335 I C 1.542 177.738 176.117 0.132 0.000 1.079 335 I CA -0.177 61.184 61.300 0.102 0.000 1.398 335 I CB 0.020 38.064 38.000 0.072 0.000 1.403 335 I HN 0.292 nan 8.210 nan 0.000 0.530 336 M N 5.678 125.362 119.600 0.140 0.000 2.117 336 M HA -0.074 3.984 4.480 -0.704 0.000 0.262 336 M C 0.253 176.588 176.300 0.058 0.000 1.065 336 M CA 1.915 57.313 55.300 0.163 0.000 1.114 336 M CB 0.108 32.800 32.600 0.153 0.000 1.361 336 M HN 0.415 nan 8.290 nan 0.000 0.408 337 L N 0.606 121.838 121.223 0.015 0.000 2.470 337 L HA 0.404 4.322 4.340 -0.704 0.000 0.253 337 L C -2.251 174.639 176.870 0.032 0.000 1.163 337 L CA -1.541 53.297 54.840 -0.003 0.000 0.932 337 L CB -0.024 41.976 42.059 -0.098 0.000 1.213 337 L HN 0.025 nan 8.230 nan 0.000 0.485 349 R N 1.714 122.218 120.500 0.007 0.000 2.347 349 R HA 0.550 4.467 4.340 -0.704 0.000 0.304 349 R C 0.555 176.874 176.300 0.031 0.000 1.072 349 R CA 0.247 56.358 56.100 0.019 0.000 0.980 349 R CB 1.257 31.570 30.300 0.021 0.000 0.986 349 R HN 1.035 nan 8.270 nan 0.000 0.448 350 T N -0.404 114.170 114.554 0.034 0.000 2.813 350 T HA 0.092 4.019 4.350 -0.704 0.000 0.297 350 T C 1.209 175.941 174.700 0.054 0.000 1.036 350 T CA -0.683 61.440 62.100 0.038 0.000 1.044 350 T CB 1.071 69.958 68.868 0.031 0.000 0.993 350 T HN 0.481 nan 8.240 nan 0.000 0.535 351 K N 0.939 121.371 120.400 0.053 0.000 2.059 351 K HA -0.224 3.674 4.320 -0.704 0.000 0.212 351 K C 1.843 178.493 176.600 0.085 0.000 1.050 351 K CA 2.365 58.693 56.287 0.069 0.000 0.927 351 K CB -0.403 32.122 32.500 0.042 0.000 0.714 351 K HN 0.657 nan 8.250 nan 0.000 0.447 352 D N 0.415 120.852 120.400 0.062 0.000 2.117 352 D HA -0.145 4.073 4.640 -0.704 0.000 0.197 352 D C 2.048 178.396 176.300 0.080 0.000 0.987 352 D CA 1.185 55.224 54.000 0.067 0.000 0.829 352 D CB 0.008 40.834 40.800 0.043 0.000 0.961 352 D HN 0.236 nan 8.370 nan 0.000 0.460 353 Q N -0.468 119.372 119.800 0.066 0.000 2.046 353 Q HA -0.095 3.823 4.340 -0.704 0.000 0.200 353 Q C 1.978 178.024 176.000 0.078 0.000 0.975 353 Q CA 0.642 56.482 55.803 0.061 0.000 0.836 353 Q CB -0.096 28.669 28.738 0.045 0.000 0.896 353 Q HN 0.196 nan 8.270 nan 0.000 0.428 354 L N -0.377 120.905 121.223 0.099 0.000 2.056 354 L HA -0.119 3.799 4.340 -0.704 0.000 0.207 354 L C 1.930 178.871 176.870 0.117 0.000 1.078 354 L CA 1.589 56.502 54.840 0.121 0.000 0.749 354 L CB -0.558 41.595 42.059 0.157 0.000 0.901 354 L HN 0.170 nan 8.230 nan 0.000 0.433 355 F N 1.407 121.362 119.950 0.009 0.000 2.134 355 F HA -0.072 4.033 4.527 -0.704 0.000 0.299 355 F C -0.502 175.296 175.800 -0.004 0.000 1.097 355 F CA 1.389 59.374 58.000 -0.026 0.000 1.264 355 F CB -1.452 37.523 39.000 -0.041 0.000 1.001 355 F HN 0.175 nan 8.300 nan 0.000 0.479 356 P HA -0.186 nan 4.420 nan 0.000 0.216 356 P C 2.039 179.288 177.300 -0.086 0.000 1.150 356 P CA 1.687 64.765 63.100 -0.038 0.000 0.837 356 P CB -0.209 31.516 31.700 0.042 0.000 0.786 357 L N -0.711 120.490 121.223 -0.038 0.000 2.056 357 L HA -0.093 3.825 4.340 -0.704 0.000 0.207 357 L C 2.787 179.660 176.870 0.005 0.000 1.078 357 L CA 1.468 56.312 54.840 0.007 0.000 0.749 357 L CB -1.256 40.825 42.059 0.038 0.000 0.901 357 L HN -0.066 nan 8.230 nan 0.000 0.433 358 A N 0.403 123.162 122.820 -0.102 0.000 1.877 358 A HA -0.270 3.628 4.320 -0.704 0.000 0.216 358 A C 2.404 179.858 177.584 -0.216 0.000 1.186 358 A CA 2.109 54.054 52.037 -0.153 0.000 0.620 358 A CB -0.495 18.179 19.000 -0.544 0.000 0.822 358 A HN 0.336 nan 8.150 nan 0.000 0.443 359 K N -0.273 119.818 120.400 -0.516 0.000 2.057 359 K HA -0.219 3.679 4.320 -0.704 0.000 0.207 359 K C 2.110 178.651 176.600 -0.099 0.000 1.049 359 K CA 1.692 57.740 56.287 -0.398 0.000 0.931 359 K CB -0.222 31.959 32.500 -0.531 0.000 0.714 359 K HN 0.606 nan 8.250 nan 0.000 0.440 360 E N -0.228 119.948 120.200 -0.040 0.000 2.058 360 E HA -0.236 3.691 4.350 -0.704 0.000 0.194 360 E C 1.907 178.576 176.600 0.114 0.000 0.997 360 E CA 1.497 57.929 56.400 0.053 0.000 0.801 360 E CB -0.224 29.513 29.700 0.062 0.000 0.746 360 E HN 0.379 nan 8.360 nan 0.000 0.450 361 F N 1.402 121.357 119.950 0.010 0.000 2.075 361 F HA -0.149 3.957 4.527 -0.703 0.000 0.297 361 F C 2.098 177.940 175.800 0.069 0.000 1.113 361 F CA 1.374 59.408 58.000 0.057 0.000 1.218 361 F CB -0.502 38.543 39.000 0.075 0.000 0.984 361 F HN -0.021 nan 8.300 nan 0.000 0.472 362 L N 0.132 121.269 121.223 -0.144 0.000 2.043 362 L HA -0.267 3.650 4.340 -0.704 0.000 0.212 362 L C 2.213 179.045 176.870 -0.064 0.000 1.075 362 L CA 1.585 56.347 54.840 -0.129 0.000 0.752 362 L CB -0.981 41.119 42.059 0.069 0.000 0.891 362 L HN 0.142 nan 8.230 nan 0.000 0.432 363 D N -0.069 120.332 120.400 0.002 0.000 2.104 363 D HA -0.229 3.988 4.640 -0.704 0.000 0.194 363 D C 2.295 178.615 176.300 0.032 0.000 0.994 363 D CA 1.658 55.709 54.000 0.084 0.000 0.830 363 D CB -0.264 40.698 40.800 0.270 0.000 0.959 363 D HN 0.558 nan 8.370 nan 0.000 0.452 364 Q N -0.566 119.202 119.800 -0.053 0.000 2.119 364 Q HA -0.215 3.703 4.340 -0.704 0.000 0.201 364 Q C 2.201 177.996 176.000 -0.342 0.000 0.972 364 Q CA 1.046 56.789 55.803 -0.100 0.000 0.847 364 Q CB -0.729 28.005 28.738 -0.006 0.000 0.903 364 Q HN 0.368 nan 8.270 nan 0.000 0.433 365 Y N 0.756 120.583 120.300 -0.788 0.000 2.145 365 Y HA -0.266 3.862 4.550 -0.703 0.000 0.286 365 Y C 1.581 176.989 175.900 -0.820 0.000 1.145 365 Y CA 1.531 58.895 58.100 -1.226 0.000 1.148 365 Y CB -0.455 37.215 38.460 -1.318 0.000 0.981 365 Y HN 0.085 nan 8.280 nan 0.000 0.507 366 Y N -0.873 119.021 120.300 -0.677 0.000 2.314 366 Y HA -0.156 3.972 4.550 -0.704 0.000 0.293 366 Y C 3.063 178.727 175.900 -0.393 0.000 1.129 366 Y CA 1.658 59.359 58.100 -0.664 0.000 1.201 366 Y CB -0.782 37.123 38.460 -0.926 0.000 0.999 366 Y HN 0.204 nan 8.280 nan 0.000 0.541 367 S N -0.423 115.242 115.700 -0.058 0.000 2.370 367 S HA -0.228 3.820 4.470 -0.704 0.000 0.226 367 S C 2.375 176.893 174.600 -0.137 0.000 1.033 367 S CA 1.758 59.961 58.200 0.005 0.000 1.011 367 S CB -0.664 62.531 63.200 -0.008 0.000 0.852 367 S HN 0.601 nan 8.310 nan 0.000 0.457 368 S N 1.975 117.521 115.700 -0.257 0.000 2.402 368 S HA -0.037 4.011 4.470 -0.704 0.000 0.229 368 S C 1.702 176.165 174.600 -0.229 0.000 1.021 368 S CA 1.046 59.133 58.200 -0.188 0.000 0.974 368 S CB -0.964 62.161 63.200 -0.125 0.000 0.800 368 S HN 0.815 nan 8.310 nan 0.000 0.484 369 I N -1.981 118.338 120.570 -0.417 0.000 3.806 369 I HA 0.399 4.146 4.170 -0.704 0.000 0.321 369 I C -0.100 175.907 176.117 -0.184 0.000 1.315 369 I CA -0.517 60.584 61.300 -0.332 0.000 1.148 369 I CB -0.751 36.937 38.000 -0.520 0.000 1.028 369 I HN 0.034 nan 8.210 nan 0.000 0.415 370 K N 1.690 122.017 120.400 -0.122 0.000 3.077 370 K HA -0.145 3.753 4.320 -0.704 0.000 0.264 370 K C 0.020 176.619 176.600 -0.000 0.000 1.008 370 K CA 0.397 56.660 56.287 -0.040 0.000 0.740 370 K CB -1.040 31.441 32.500 -0.033 0.000 1.273 370 K HN 0.488 nan 8.250 nan 0.000 0.477 371 R N 0.182 120.694 120.500 0.019 0.000 2.690 371 R HA 0.144 4.062 4.340 -0.704 0.000 0.419 371 R C -0.320 176.061 176.300 0.135 0.000 1.090 371 R CA -0.422 55.732 56.100 0.090 0.000 1.064 371 R CB 0.030 30.413 30.300 0.138 0.000 1.391 371 R HN 0.150 nan 8.270 nan 0.000 0.586 372 F N 1.343 121.298 119.950 0.008 0.000 2.578 372 F HA 0.208 4.312 4.527 -0.704 0.000 0.376 372 F C 1.497 177.400 175.800 0.170 0.000 1.085 372 F CA 1.807 59.850 58.000 0.073 0.000 1.260 372 F CB 0.709 39.714 39.000 0.008 0.000 1.095 372 F HN 0.583 nan 8.300 nan 0.000 0.573 373 G N 3.166 111.877 108.800 -0.148 0.000 2.168 373 G HA2 -0.302 3.236 3.960 -0.704 0.000 0.263 373 G HA3 -0.302 3.236 3.960 -0.704 0.000 0.263 373 G C 0.301 175.129 174.900 -0.121 0.000 0.977 373 G CA 0.393 45.371 45.100 -0.204 0.000 0.659 373 G HN 1.137 nan 8.290 nan 0.000 0.533 374 S N -0.750 114.919 115.700 -0.052 0.000 2.608 374 S HA 0.492 4.539 4.470 -0.704 0.000 0.261 374 S C 1.392 175.924 174.600 -0.113 0.000 1.314 374 S CA 0.527 58.699 58.200 -0.047 0.000 0.992 374 S CB 1.762 64.969 63.200 0.011 0.000 0.935 374 S HN 0.480 nan 8.310 nan 0.000 0.564 375 K N 0.686 121.039 120.400 -0.079 0.000 2.057 375 K HA -0.105 3.793 4.320 -0.704 0.000 0.207 375 K C 2.292 178.832 176.600 -0.100 0.000 1.049 375 K CA 1.222 57.454 56.287 -0.092 0.000 0.931 375 K CB -0.939 31.528 32.500 -0.054 0.000 0.714 375 K HN 0.762 nan 8.250 nan 0.000 0.440 376 A N 0.988 123.776 122.820 -0.053 0.000 1.892 376 A HA -0.280 3.618 4.320 -0.704 0.000 0.218 376 A C 2.072 179.521 177.584 -0.225 0.000 1.188 376 A CA 2.036 54.060 52.037 -0.021 0.000 0.631 376 A CB -1.120 17.950 19.000 0.117 0.000 0.822 376 A HN 0.675 nan 8.150 nan 0.000 0.447 377 H N -1.513 117.176 119.070 -0.635 0.000 2.270 377 H HA -0.144 3.990 4.556 -0.704 0.000 0.299 377 H C 2.095 177.032 175.328 -0.652 0.000 1.077 377 H CA 1.618 56.934 56.048 -1.219 0.000 1.294 377 H CB -0.089 29.110 29.762 -0.939 0.000 1.371 377 H HN 0.344 nan 8.280 nan 0.000 0.491 378 M N 0.936 120.263 119.600 -0.454 0.000 2.117 378 M HA -0.147 3.910 4.480 -0.704 0.000 0.262 378 M C 1.757 177.933 176.300 -0.207 0.000 1.065 378 M CA 1.130 56.207 55.300 -0.371 0.000 1.114 378 M CB -0.922 31.505 32.600 -0.289 0.000 1.361 378 M HN 0.318 nan 8.290 nan 0.000 0.408 379 D N -0.093 120.213 120.400 -0.157 0.000 2.133 379 D HA -0.184 4.033 4.640 -0.704 0.000 0.195 379 D C 2.145 178.415 176.300 -0.050 0.000 0.997 379 D CA 1.278 55.229 54.000 -0.082 0.000 0.840 379 D CB -0.215 40.556 40.800 -0.049 0.000 0.947 379 D HN 0.139 nan 8.370 nan 0.000 0.452 380 R N 0.582 121.044 120.500 -0.062 0.000 2.066 380 R HA 0.031 3.949 4.340 -0.704 0.000 0.232 380 R C 2.323 178.638 176.300 0.024 0.000 1.131 380 R CA 0.893 57.005 56.100 0.020 0.000 0.955 380 R CB -0.853 29.510 30.300 0.105 0.000 0.851 380 R HN 0.197 nan 8.270 nan 0.000 0.432 381 L N 0.349 121.561 121.223 -0.017 0.000 2.043 381 L HA -0.202 3.716 4.340 -0.704 0.000 0.212 381 L C 2.436 179.386 176.870 0.133 0.000 1.075 381 L CA 1.995 56.872 54.840 0.061 0.000 0.752 381 L CB -0.574 41.491 42.059 0.010 0.000 0.891 381 L HN 0.295 nan 8.230 nan 0.000 0.432 382 E N 0.545 120.761 120.200 0.025 0.000 2.047 382 E HA -0.271 3.657 4.350 -0.704 0.000 0.191 382 E C 2.020 178.620 176.600 0.001 0.000 0.987 382 E CA 1.542 57.936 56.400 -0.009 0.000 0.799 382 E CB -0.078 29.595 29.700 -0.046 0.000 0.752 382 E HN 0.396 nan 8.360 nan 0.000 0.449 383 E N -0.413 119.797 120.200 0.017 0.000 2.097 383 E HA -0.192 3.736 4.350 -0.704 0.000 0.196 383 E C 1.965 178.594 176.600 0.047 0.000 1.000 383 E CA 1.715 58.133 56.400 0.030 0.000 0.804 383 E CB 0.017 29.744 29.700 0.045 0.000 0.740 383 E HN 0.236 nan 8.360 nan 0.000 0.454 384 V N 1.265 121.216 119.914 0.062 0.000 2.379 384 V HA -0.219 3.479 4.120 -0.704 0.000 0.245 384 V C 2.248 178.392 176.094 0.083 0.000 1.044 384 V CA 1.852 64.168 62.300 0.027 0.000 1.036 384 V CB -0.850 30.895 31.823 -0.130 0.000 0.664 384 V HN 0.335 nan 8.190 nan 0.000 0.453 385 N N 0.653 119.457 118.700 0.173 0.000 2.037 385 N HA -0.222 4.095 4.740 -0.704 0.000 0.196 385 N C 1.822 177.256 175.510 -0.127 0.000 1.034 385 N CA 1.738 54.698 53.050 -0.150 0.000 0.861 385 N CB -0.198 38.011 38.487 -0.464 0.000 1.039 385 N HN 0.367 nan 8.380 nan 0.000 0.427 386 K N 0.163 120.521 120.400 -0.071 0.000 2.103 386 K HA -0.190 3.708 4.320 -0.704 0.000 0.207 386 K C 1.934 178.529 176.600 -0.009 0.000 1.048 386 K CA 1.256 57.514 56.287 -0.048 0.000 0.930 386 K CB -0.211 32.273 32.500 -0.028 0.000 0.716 386 K HN 0.499 nan 8.250 nan 0.000 0.444 387 E N 1.101 121.318 120.200 0.029 0.000 2.107 387 E HA -0.118 3.810 4.350 -0.704 0.000 0.191 387 E C 2.040 178.690 176.600 0.083 0.000 0.982 387 E CA 0.591 57.032 56.400 0.068 0.000 0.809 387 E CB 0.021 29.790 29.700 0.115 0.000 0.756 387 E HN 0.211 nan 8.360 nan 0.000 0.459 388 I N 0.832 121.455 120.570 0.088 0.000 2.179 388 I HA -0.229 3.519 4.170 -0.704 0.000 0.242 388 I C 2.512 178.656 176.117 0.046 0.000 1.088 388 I CA 1.319 62.680 61.300 0.102 0.000 1.357 388 I CB -0.206 37.873 38.000 0.133 0.000 1.051 388 I HN 0.174 nan 8.210 nan 0.000 0.409 389 E N 0.603 120.802 120.200 -0.003 0.000 2.077 389 E HA -0.236 3.691 4.350 -0.704 0.000 0.193 389 E C 2.269 178.866 176.600 -0.005 0.000 0.989 389 E CA 1.786 58.172 56.400 -0.023 0.000 0.800 389 E CB -0.084 29.578 29.700 -0.064 0.000 0.746 389 E HN 0.342 nan 8.360 nan 0.000 0.452 390 S N -1.539 114.164 115.700 0.004 0.000 2.406 390 S HA -0.064 3.984 4.470 -0.704 0.000 0.224 390 S C 1.867 176.479 174.600 0.019 0.000 1.030 390 S CA 1.548 59.753 58.200 0.009 0.000 0.958 390 S CB -0.281 62.925 63.200 0.009 0.000 0.811 390 S HN 0.426 nan 8.310 nan 0.000 0.489 391 T N -1.717 112.857 114.554 0.033 0.000 3.040 391 T HA 0.295 4.223 4.350 -0.704 0.000 0.266 391 T C 1.043 175.767 174.700 0.040 0.000 1.005 391 T CA 1.033 63.154 62.100 0.035 0.000 0.906 391 T CB -0.125 68.770 68.868 0.045 0.000 1.082 391 T HN 1.178 nan 8.240 nan 0.000 0.531 392 S N -0.936 114.793 115.700 0.048 0.000 2.829 392 S HA -0.230 3.818 4.470 -0.704 0.000 0.267 392 S C 0.324 174.971 174.600 0.080 0.000 1.293 392 S CA 1.697 59.929 58.200 0.054 0.000 1.375 392 S CB -2.551 60.670 63.200 0.034 0.000 1.700 392 S HN 1.021 nan 8.310 nan 0.000 0.668 393 T N -0.060 114.553 114.554 0.099 0.000 2.654 393 T HA 0.731 4.659 4.350 -0.704 0.000 0.289 393 T C -1.498 173.351 174.700 0.248 0.000 1.062 393 T CA -0.018 62.160 62.100 0.131 0.000 1.041 393 T CB 1.410 70.291 68.868 0.021 0.000 1.417 393 T HN 1.291 nan 8.240 nan 0.000 0.510 394 Y N -0.643 119.666 120.300 0.016 0.000 2.705 394 Y HA 0.788 4.917 4.550 -0.702 0.000 0.332 394 Y C -1.506 174.410 175.900 0.026 0.000 1.221 394 Y CA -1.229 56.891 58.100 0.034 0.000 1.059 394 Y CB 0.909 39.408 38.460 0.065 0.000 1.298 394 Y HN 0.336 nan 8.280 nan 0.000 0.459 395 Q N 2.258 122.087 119.800 0.049 0.000 2.331 395 Q HA 0.467 4.385 4.340 -0.704 0.000 0.267 395 Q C -0.906 175.120 176.000 0.044 0.000 1.006 395 Q CA -0.717 55.063 55.803 -0.038 0.000 0.818 395 Q CB 2.807 31.560 28.738 0.025 0.000 1.276 395 Q HN 0.827 nan 8.270 nan 0.000 0.450 396 L N 2.291 123.496 121.223 -0.030 0.000 2.426 396 L HA 0.166 4.084 4.340 -0.704 0.000 0.271 396 L C 0.860 177.756 176.870 0.043 0.000 1.169 396 L CA -0.246 54.627 54.840 0.054 0.000 0.836 396 L CB 0.212 42.278 42.059 0.012 0.000 1.112 396 L HN 0.204 nan 8.230 nan 0.000 0.465 397 K N 1.623 122.048 120.400 0.041 0.000 2.219 397 K HA 0.033 3.931 4.320 -0.704 0.000 0.258 397 K C 0.504 177.088 176.600 -0.027 0.000 1.008 397 K CA -0.326 55.965 56.287 0.006 0.000 0.928 397 K CB 0.611 33.105 32.500 -0.010 0.000 0.983 397 K HN 0.445 nan 8.250 nan 0.000 0.484 398 D N 0.689 121.076 120.400 -0.022 0.000 2.123 398 D HA -0.153 4.065 4.640 -0.704 0.000 0.196 398 D C 1.683 177.964 176.300 -0.031 0.000 0.992 398 D CA 2.047 56.028 54.000 -0.031 0.000 0.833 398 D CB -0.231 40.558 40.800 -0.018 0.000 0.954 398 D HN 0.732 nan 8.370 nan 0.000 0.455 399 T N -0.980 113.555 114.554 -0.031 0.000 2.746 399 T HA -0.149 3.779 4.350 -0.704 0.000 0.267 399 T C 1.813 176.461 174.700 -0.087 0.000 1.039 399 T CA 1.186 63.279 62.100 -0.012 0.000 1.142 399 T CB -0.438 68.449 68.868 0.032 0.000 0.866 399 T HN 0.208 nan 8.240 nan 0.000 0.444 400 E N 0.804 120.849 120.200 -0.257 0.000 2.110 400 E HA -0.002 3.926 4.350 -0.704 0.000 0.193 400 E C 2.081 178.746 176.600 0.108 0.000 0.988 400 E CA 0.868 57.127 56.400 -0.235 0.000 0.804 400 E CB -0.291 29.323 29.700 -0.143 0.000 0.745 400 E HN 0.324 nan 8.360 nan 0.000 0.458 401 L N 0.931 122.155 121.223 0.001 0.000 2.017 401 L HA -0.158 3.760 4.340 -0.704 0.000 0.208 401 L C 2.048 178.901 176.870 -0.029 0.000 1.073 401 L CA 1.528 56.325 54.840 -0.072 0.000 0.745 401 L CB -0.167 41.805 42.059 -0.145 0.000 0.894 401 L HN 0.102 nan 8.230 nan 0.000 0.432 402 I N -1.679 118.902 120.570 0.018 0.000 2.179 402 I HA -0.345 3.403 4.170 -0.704 0.000 0.242 402 I C 2.401 178.625 176.117 0.177 0.000 1.088 402 I CA 1.780 63.112 61.300 0.053 0.000 1.357 402 I CB -0.558 37.469 38.000 0.045 0.000 1.051 402 I HN 0.358 nan 8.210 nan 0.000 0.409 403 Y N 1.733 122.129 120.300 0.159 0.000 2.165 403 Y HA -0.217 3.910 4.550 -0.704 0.000 0.286 403 Y C 2.380 178.501 175.900 0.369 0.000 1.155 403 Y CA 1.733 60.020 58.100 0.312 0.000 1.164 403 Y CB -0.793 37.858 38.460 0.318 0.000 0.978 403 Y HN 0.084 nan 8.280 nan 0.000 0.513 404 G N -0.178 108.854 108.800 0.386 0.000 2.418 404 G HA2 -0.244 3.294 3.960 -0.704 0.000 0.217 404 G HA3 -0.244 3.294 3.960 -0.704 0.000 0.217 404 G C 1.800 176.686 174.900 -0.023 0.000 1.158 404 G CA 0.969 46.182 45.100 0.188 0.000 0.771 404 G HN 0.623 nan 8.290 nan 0.000 0.545 405 A N 0.775 123.569 122.820 -0.042 0.000 1.898 405 A HA 0.025 3.923 4.320 -0.704 0.000 0.216 405 A C 2.293 179.921 177.584 0.072 0.000 1.181 405 A CA 1.905 53.903 52.037 -0.065 0.000 0.620 405 A CB -0.337 18.628 19.000 -0.057 0.000 0.819 405 A HN 0.367 nan 8.150 nan 0.000 0.442 406 K N -1.377 119.109 120.400 0.142 0.000 2.097 406 K HA -0.166 3.732 4.320 -0.704 0.000 0.206 406 K C 1.879 178.552 176.600 0.122 0.000 1.049 406 K CA 1.715 58.158 56.287 0.261 0.000 0.933 406 K CB -0.268 32.407 32.500 0.291 0.000 0.717 406 K HN 0.660 nan 8.250 nan 0.000 0.442 407 H N -0.264 118.741 119.070 -0.108 0.000 2.436 407 H HA 0.081 4.214 4.556 -0.704 0.000 0.294 407 H C 1.883 177.094 175.328 -0.195 0.000 1.048 407 H CA 1.025 56.903 56.048 -0.282 0.000 1.353 407 H CB 0.027 29.518 29.762 -0.453 0.000 1.414 407 H HN 0.229 nan 8.280 nan 0.000 0.536 408 A N 0.628 123.379 122.820 -0.113 0.000 1.883 408 A HA -0.226 3.672 4.320 -0.704 0.000 0.217 408 A C 2.045 179.661 177.584 0.054 0.000 1.186 408 A CA 1.604 53.470 52.037 -0.285 0.000 0.624 408 A CB -1.024 17.420 19.000 -0.926 0.000 0.822 408 A HN 0.603 nan 8.150 nan 0.000 0.444 409 W N 0.774 122.105 121.300 0.052 0.000 2.354 409 W HA -0.149 4.091 4.660 -0.700 0.000 0.315 409 W C 2.402 178.884 176.519 -0.061 0.000 1.206 409 W CA 1.622 59.012 57.345 0.075 0.000 1.290 409 W CB -0.889 28.603 29.460 0.054 0.000 1.152 409 W HN 0.370 nan 8.180 nan 0.000 0.489 410 R N 0.121 120.545 120.500 -0.127 0.000 2.133 410 R HA -0.228 3.689 4.340 -0.704 0.000 0.247 410 R C 1.540 177.672 176.300 -0.281 0.000 1.151 410 R CA 1.977 57.759 56.100 -0.529 0.000 0.971 410 R CB -0.554 29.058 30.300 -1.148 0.000 0.866 410 R HN 0.145 nan 8.270 nan 0.000 0.447 411 N N -0.126 118.480 118.700 -0.158 0.000 2.398 411 N HA 0.034 4.352 4.740 -0.704 0.000 0.188 411 N C -0.500 174.981 175.510 -0.049 0.000 1.122 411 N CA 0.537 53.523 53.050 -0.106 0.000 0.866 411 N CB 0.652 39.088 38.487 -0.084 0.000 0.970 411 N HN 0.150 nan 8.380 nan 0.000 0.462 412 A N 0.510 123.350 122.820 0.034 0.000 2.545 412 A HA 0.194 4.092 4.320 -0.704 0.000 0.297 412 A C 1.297 178.882 177.584 0.003 0.000 1.340 412 A CA -0.164 51.901 52.037 0.047 0.000 1.016 412 A CB -0.167 18.919 19.000 0.143 0.000 1.122 412 A HN 0.099 nan 8.150 nan 0.000 0.537 413 S N 1.654 117.316 115.700 -0.063 0.000 2.419 413 S HA -0.146 3.902 4.470 -0.704 0.000 0.235 413 S C 1.860 176.431 174.600 -0.048 0.000 1.019 413 S CA 1.428 59.590 58.200 -0.064 0.000 0.982 413 S CB -0.152 62.982 63.200 -0.111 0.000 0.789 413 S HN 0.798 nan 8.310 nan 0.000 0.490 414 R N -0.589 119.849 120.500 -0.102 0.000 2.317 414 R HA 0.183 4.101 4.340 -0.704 0.000 0.208 414 R C 0.265 176.592 176.300 0.046 0.000 0.914 414 R CA -0.071 55.986 56.100 -0.072 0.000 1.060 414 R CB 0.039 30.087 30.300 -0.421 0.000 1.015 414 R HN 0.269 nan 8.270 nan 0.000 0.498 415 C N 0.450 119.766 119.300 0.027 0.000 2.285 415 C HA 0.232 4.269 4.460 -0.704 0.000 0.335 415 C C 1.891 176.874 174.990 -0.013 0.000 1.267 415 C CA -0.703 58.356 59.018 0.070 0.000 1.762 415 C CB 0.756 28.598 27.740 0.171 0.000 2.365 415 C HN 0.267 nan 8.230 nan 0.000 0.527 416 V N 5.930 125.792 119.914 -0.085 0.000 3.306 416 V HA 0.195 3.892 4.120 -0.704 0.000 0.264 416 V C 1.764 177.915 176.094 0.095 0.000 1.149 416 V CA 2.220 64.376 62.300 -0.241 0.000 1.143 416 V CB -0.150 31.543 31.823 -0.216 0.000 0.767 416 V HN 1.083 nan 8.190 nan 0.000 0.476 417 G N -0.647 108.234 108.800 0.135 0.000 3.284 417 G HA2 0.049 3.587 3.960 -0.704 0.000 0.236 417 G HA3 0.049 3.587 3.960 -0.704 0.000 0.236 417 G C 1.236 176.180 174.900 0.073 0.000 1.158 417 G CA -0.326 44.858 45.100 0.140 0.000 0.774 417 G HN 0.453 nan 8.290 nan 0.000 0.545 418 R N -0.119 120.387 120.500 0.010 0.000 2.357 418 R HA 0.147 4.065 4.340 -0.704 0.000 0.202 418 R C 2.013 177.811 176.300 -0.838 0.000 1.047 418 R CA 0.047 55.881 56.100 -0.443 0.000 1.034 418 R CB -0.182 29.969 30.300 -0.248 0.000 0.875 418 R HN 0.447 nan 8.270 nan 0.000 0.473 419 I N 0.978 121.151 120.570 -0.662 0.000 2.423 419 I HA -0.284 3.463 4.170 -0.704 0.000 0.254 419 I C 1.414 177.307 176.117 -0.373 0.000 1.151 419 I CA 1.383 62.359 61.300 -0.539 0.000 1.421 419 I CB 0.152 38.080 38.000 -0.120 0.000 1.079 419 I HN 0.198 nan 8.210 nan 0.000 0.431 420 Q N 0.688 120.250 119.800 -0.396 0.000 2.482 420 Q HA -0.140 3.778 4.340 -0.704 0.000 0.209 420 Q C 1.676 177.166 176.000 -0.850 0.000 0.961 420 Q CA 0.732 56.294 55.803 -0.402 0.000 0.945 420 Q CB -0.309 28.377 28.738 -0.088 0.000 1.012 420 Q HN 0.815 nan 8.270 nan 0.000 0.515 421 W N 0.875 121.454 121.300 -1.202 0.000 2.331 421 W HA -0.183 4.054 4.660 -0.705 0.000 0.291 421 W C 1.260 177.403 176.519 -0.626 0.000 1.214 421 W CA 1.460 57.889 57.345 -1.527 0.000 1.228 421 W CB -1.163 27.621 29.460 -1.126 0.000 1.135 421 W HN 0.175 nan 8.180 nan 0.000 0.537 422 S N 0.585 115.433 115.700 -1.420 0.000 2.558 422 S HA 0.093 4.141 4.470 -0.704 0.000 0.217 422 S C 0.597 174.906 174.600 -0.485 0.000 0.975 422 S CA -0.081 57.408 58.200 -1.185 0.000 0.912 422 S CB -0.360 61.881 63.200 -1.598 0.000 0.776 422 S HN 0.225 nan 8.310 nan 0.000 0.526 423 K N 1.563 121.769 120.400 -0.324 0.000 2.360 423 K HA 0.509 4.407 4.320 -0.704 0.000 0.235 423 K C -1.365 175.298 176.600 0.106 0.000 1.077 423 K CA -0.338 55.895 56.287 -0.091 0.000 1.035 423 K CB 0.875 33.343 32.500 -0.052 0.000 1.623 423 K HN 0.213 nan 8.250 nan 0.000 0.462 424 L N 1.781 123.060 121.223 0.093 0.000 2.439 424 L HA 0.291 4.209 4.340 -0.704 0.000 0.270 424 L C -1.205 175.649 176.870 -0.026 0.000 0.972 424 L CA -0.590 54.339 54.840 0.148 0.000 0.836 424 L CB 1.859 44.085 42.059 0.278 0.000 1.255 424 L HN 0.301 nan 8.230 nan 0.000 0.404 425 Q N 3.198 122.929 119.800 -0.115 0.000 2.295 425 Q HA 0.517 4.435 4.340 -0.704 0.000 0.259 425 Q C -1.508 174.159 176.000 -0.556 0.000 0.976 425 Q CA 0.003 55.572 55.803 -0.389 0.000 0.923 425 Q CB 1.207 29.613 28.738 -0.554 0.000 1.185 425 Q HN 0.532 nan 8.270 nan 0.000 0.410 426 V N 6.184 125.778 119.914 -0.533 0.000 2.347 426 V HA 0.410 4.107 4.120 -0.704 0.000 0.280 426 V C -0.810 174.987 176.094 -0.495 0.000 1.021 426 V CA -0.578 61.480 62.300 -0.404 0.000 0.847 426 V CB 0.482 32.179 31.823 -0.210 0.000 0.990 426 V HN 0.635 nan 8.190 nan 0.000 0.444 427 F N 2.686 122.520 119.950 -0.193 0.000 2.385 427 F HA 0.386 4.496 4.527 -0.696 0.000 0.360 427 F C 0.476 176.118 175.800 -0.265 0.000 1.122 427 F CA -1.117 56.766 58.000 -0.196 0.000 1.090 427 F CB 1.124 40.024 39.000 -0.167 0.000 1.150 427 F HN 0.425 nan 8.300 nan 0.000 0.472 428 D N 3.288 123.662 120.400 -0.044 0.000 2.393 428 D HA 0.346 4.564 4.640 -0.704 0.000 0.232 428 D C 0.242 176.370 176.300 -0.286 0.000 1.192 428 D CA 0.065 53.958 54.000 -0.177 0.000 0.882 428 D CB 1.074 41.811 40.800 -0.104 0.000 1.038 428 D HN 0.599 nan 8.370 nan 0.000 0.499 429 A N 4.529 126.988 122.820 -0.601 0.000 2.610 429 A HA 0.145 4.043 4.320 -0.704 0.000 0.286 429 A C 1.633 178.929 177.584 -0.480 0.000 1.306 429 A CA -0.367 51.084 52.037 -0.976 0.000 0.942 429 A CB -0.060 17.806 19.000 -1.890 0.000 1.112 429 A HN 0.537 nan 8.150 nan 0.000 0.527 430 R N 0.514 120.849 120.500 -0.274 0.000 2.328 430 R HA -0.086 3.832 4.340 -0.704 0.000 0.207 430 R C 0.632 176.889 176.300 -0.072 0.000 1.056 430 R CA 1.180 57.188 56.100 -0.153 0.000 1.016 430 R CB 0.012 30.264 30.300 -0.080 0.000 0.872 430 R HN 0.669 nan 8.270 nan 0.000 0.471 431 D N -0.838 119.553 120.400 -0.014 0.000 2.339 431 D HA -0.051 4.167 4.640 -0.704 0.000 0.217 431 D C 0.286 176.678 176.300 0.154 0.000 1.050 431 D CA -0.261 53.786 54.000 0.078 0.000 0.856 431 D CB -0.441 40.425 40.800 0.110 0.000 0.922 431 D HN -0.016 nan 8.370 nan 0.000 0.518 432 C N 1.106 120.501 119.300 0.159 0.000 2.644 432 C HA 0.472 4.510 4.460 -0.704 0.000 0.417 432 C C 1.825 177.028 174.990 0.354 0.000 1.304 432 C CA 0.746 59.952 59.018 0.312 0.000 2.035 432 C CB 0.164 28.139 27.740 0.391 0.000 2.673 432 C HN 0.587 nan 8.230 nan 0.000 0.602 433 T N -0.081 114.701 114.554 0.381 0.000 2.992 433 T HA 0.252 4.180 4.350 -0.704 0.000 0.255 433 T C 0.308 175.162 174.700 0.256 0.000 0.938 433 T CA 0.619 62.934 62.100 0.359 0.000 0.895 433 T CB -0.112 68.889 68.868 0.223 0.000 1.221 433 T HN 0.852 nan 8.240 nan 0.000 0.512 434 T N -1.530 113.167 114.554 0.238 0.000 2.887 434 T HA 0.822 4.750 4.350 -0.704 0.000 0.292 434 T C 1.290 176.079 174.700 0.148 0.000 1.087 434 T CA -0.228 61.965 62.100 0.155 0.000 1.009 434 T CB 1.530 70.503 68.868 0.175 0.000 1.203 434 T HN 0.109 nan 8.240 nan 0.000 0.518 435 A N -0.213 122.682 122.820 0.124 0.000 1.968 435 A HA 0.063 3.961 4.320 -0.704 0.000 0.217 435 A C 1.948 179.546 177.584 0.024 0.000 1.169 435 A CA 1.337 53.427 52.037 0.088 0.000 0.638 435 A CB -1.330 17.765 19.000 0.157 0.000 0.812 435 A HN 1.000 nan 8.150 nan 0.000 0.446 436 H N -0.428 118.737 119.070 0.160 0.000 2.353 436 H HA -0.044 5.112 4.556 1.000 0.000 0.300 436 H C 2.387 177.732 175.328 0.028 0.000 1.090 436 H CA 1.765 57.856 56.048 0.071 0.000 1.327 436 H CB -0.303 29.576 29.762 0.194 0.000 1.383 436 H HN 0.474 nan 8.280 nan 0.000 0.508 437 G N 0.131 109.061 108.800 0.217 0.000 2.469 437 G HA2 -0.308 3.230 3.960 -0.704 0.000 0.219 437 G HA3 -0.308 3.230 3.960 -0.704 0.000 0.219 437 G C 1.629 176.688 174.900 0.266 0.000 1.150 437 G CA 1.248 46.482 45.100 0.223 0.000 0.763 437 G HN 0.302 nan 8.290 nan 0.000 0.561 438 M N -0.677 119.016 119.600 0.155 0.000 2.086 438 M HA 0.049 4.107 4.480 -0.704 0.000 0.261 438 M C 2.332 178.653 176.300 0.036 0.000 1.067 438 M CA 1.190 56.520 55.300 0.050 0.000 1.116 438 M CB -0.430 31.999 32.600 -0.284 0.000 1.348 438 M HN 0.244 nan 8.290 nan 0.000 0.407 439 F N 1.811 121.526 119.950 -0.391 0.000 2.091 439 F HA -0.302 3.896 4.527 -0.547 0.000 0.299 439 F C 2.094 177.770 175.800 -0.207 0.000 1.103 439 F CA 2.214 59.902 58.000 -0.521 0.000 1.228 439 F CB -0.692 37.536 39.000 -1.287 0.000 0.984 439 F HN 0.183 nan 8.300 nan 0.000 0.477 440 N N -0.620 117.916 118.700 -0.275 0.000 2.043 440 N HA -0.267 4.050 4.740 -0.704 0.000 0.193 440 N C 1.941 177.288 175.510 -0.271 0.000 1.037 440 N CA 2.083 54.938 53.050 -0.325 0.000 0.851 440 N CB -0.861 37.509 38.487 -0.195 0.000 1.027 440 N HN 0.373 nan 8.380 nan 0.000 0.422 441 Y N 0.676 120.922 120.300 -0.091 0.000 2.102 441 Y HA -0.153 3.970 4.550 -0.711 0.000 0.280 441 Y C 2.263 178.111 175.900 -0.086 0.000 1.178 441 Y CA 1.461 59.529 58.100 -0.055 0.000 1.146 441 Y CB -0.428 38.123 38.460 0.153 0.000 0.968 441 Y HN 0.161 nan 8.280 nan 0.000 0.504 442 I N -1.821 118.813 120.570 0.107 0.000 2.353 442 I HA -0.318 3.430 4.170 -0.704 0.000 0.248 442 I C 2.327 178.383 176.117 -0.101 0.000 1.119 442 I CA 0.786 62.094 61.300 0.014 0.000 1.417 442 I CB -0.411 37.593 38.000 0.005 0.000 1.078 442 I HN 0.268 nan 8.210 nan 0.000 0.421 443 C N 0.741 119.868 119.300 -0.289 0.000 2.429 443 C HA -0.145 3.893 4.460 -0.704 0.000 0.277 443 C C 2.622 177.518 174.990 -0.156 0.000 1.262 443 C CA 0.886 59.730 59.018 -0.290 0.000 1.733 443 C CB -1.388 26.054 27.740 -0.497 0.000 2.010 443 C HN 0.550 nan 8.230 nan 0.000 0.483 444 N N -0.066 118.525 118.700 -0.182 0.000 2.120 444 N HA -0.140 4.178 4.740 -0.704 0.000 0.188 444 N C 1.418 176.843 175.510 -0.141 0.000 1.024 444 N CA 1.526 54.463 53.050 -0.189 0.000 0.852 444 N CB -0.855 37.448 38.487 -0.305 0.000 1.003 444 N HN 0.757 nan 8.380 nan 0.000 0.424 445 H N 0.499 119.431 119.070 -0.230 0.000 2.267 445 H HA -0.053 4.081 4.556 -0.703 0.000 0.297 445 H C 1.889 177.266 175.328 0.081 0.000 1.080 445 H CA 2.047 58.056 56.048 -0.064 0.000 1.278 445 H CB -0.052 29.708 29.762 -0.003 0.000 1.365 445 H HN -0.094 nan 8.280 nan 0.000 0.489 446 V N 0.998 121.083 119.914 0.284 0.000 2.282 446 V HA -0.301 3.396 4.120 -0.704 0.000 0.249 446 V C 2.517 178.689 176.094 0.131 0.000 1.057 446 V CA 2.384 64.799 62.300 0.191 0.000 1.032 446 V CB -0.589 31.268 31.823 0.056 0.000 0.645 446 V HN 0.456 nan 8.190 nan 0.000 0.447 447 K N -1.106 119.342 120.400 0.079 0.000 2.062 447 K HA -0.214 3.684 4.320 -0.704 0.000 0.205 447 K C 2.275 178.920 176.600 0.076 0.000 1.051 447 K CA 1.680 57.999 56.287 0.053 0.000 0.941 447 K CB -0.298 32.212 32.500 0.017 0.000 0.719 447 K HN 0.536 nan 8.250 nan 0.000 0.440 448 Y N 0.790 121.099 120.300 0.015 0.000 2.145 448 Y HA -0.202 3.924 4.550 -0.706 0.000 0.286 448 Y C 1.961 177.909 175.900 0.079 0.000 1.145 448 Y CA 1.885 60.022 58.100 0.061 0.000 1.148 448 Y CB -0.363 38.181 38.460 0.140 0.000 0.981 448 Y HN 0.140 nan 8.280 nan 0.000 0.507 449 A N -0.914 121.991 122.820 0.141 0.000 1.929 449 A HA -0.089 3.809 4.320 -0.704 0.000 0.216 449 A C 2.191 179.797 177.584 0.037 0.000 1.176 449 A CA 1.887 53.978 52.037 0.090 0.000 0.628 449 A CB -1.215 17.907 19.000 0.203 0.000 0.816 449 A HN 0.497 nan 8.150 nan 0.000 0.444 450 T N 0.029 114.620 114.554 0.060 0.000 2.708 450 T HA -0.135 3.793 4.350 -0.704 0.000 0.266 450 T C 1.093 175.789 174.700 -0.007 0.000 1.037 450 T CA 1.438 63.571 62.100 0.054 0.000 1.146 450 T CB -0.428 68.476 68.868 0.060 0.000 0.865 450 T HN 0.646 nan 8.240 nan 0.000 0.435 451 N N 1.090 119.756 118.700 -0.058 0.000 2.714 451 N HA -0.229 4.088 4.740 -0.704 0.000 0.252 451 N C -0.240 175.236 175.510 -0.056 0.000 1.014 451 N CA 0.828 53.820 53.050 -0.097 0.000 0.735 451 N CB -1.552 36.831 38.487 -0.172 0.000 0.924 451 N HN 0.609 nan 8.380 nan 0.000 0.540 452 K N -2.524 117.857 120.400 -0.032 0.000 3.130 452 K HA -0.226 3.672 4.320 -0.704 0.000 0.282 452 K C 1.045 177.628 176.600 -0.029 0.000 1.145 452 K CA 1.100 57.371 56.287 -0.027 0.000 0.831 452 K CB -1.712 30.769 32.500 -0.031 0.000 1.226 452 K HN 0.973 nan 8.250 nan 0.000 0.478 453 G N 0.181 108.970 108.800 -0.019 0.000 2.238 453 G HA2 -0.285 3.253 3.960 -0.704 0.000 0.217 453 G HA3 -0.285 3.253 3.960 -0.704 0.000 0.217 453 G C -0.157 174.728 174.900 -0.025 0.000 0.996 453 G CA 0.008 45.098 45.100 -0.016 0.000 0.632 453 G HN 0.295 nan 8.290 nan 0.000 0.503 454 N N 1.909 120.581 118.700 -0.048 0.000 2.807 454 N HA 0.423 4.741 4.740 -0.704 0.000 0.259 454 N C 0.698 176.170 175.510 -0.063 0.000 1.149 454 N CA -0.227 52.777 53.050 -0.077 0.000 1.042 454 N CB -0.360 38.077 38.487 -0.084 0.000 1.367 454 N HN 0.406 nan 8.380 nan 0.000 0.516 455 L N 2.434 123.644 121.223 -0.022 0.000 2.439 455 L HA 0.286 4.203 4.340 -0.704 0.000 0.269 455 L C 0.743 177.709 176.870 0.160 0.000 1.179 455 L CA 0.028 54.929 54.840 0.102 0.000 0.828 455 L CB 0.498 42.721 42.059 0.273 0.000 1.106 455 L HN 0.301 nan 8.230 nan 0.000 0.467 456 R N 1.130 121.725 120.500 0.159 0.000 2.621 456 R HA 0.298 4.216 4.340 -0.704 0.000 0.292 456 R C -0.455 175.998 176.300 0.254 0.000 0.969 456 R CA -0.619 55.602 56.100 0.202 0.000 0.887 456 R CB 2.148 32.425 30.300 -0.037 0.000 1.180 456 R HN 0.752 nan 8.270 nan 0.000 0.450 457 S N 1.387 117.249 115.700 0.270 0.000 2.549 457 S HA 0.559 4.607 4.470 -0.704 0.000 0.283 457 S C -0.024 174.618 174.600 0.070 0.000 1.320 457 S CA -0.440 57.815 58.200 0.091 0.000 1.058 457 S CB 1.301 64.509 63.200 0.014 0.000 0.882 457 S HN 0.721 nan 8.310 nan 0.000 0.498 458 A N 2.811 125.623 122.820 -0.014 0.000 2.606 458 A HA 0.802 4.700 4.320 -0.704 0.000 0.293 458 A C -1.117 176.488 177.584 0.034 0.000 1.082 458 A CA -0.868 51.107 52.037 -0.103 0.000 0.685 458 A CB 1.267 20.131 19.000 -0.227 0.000 1.284 458 A HN 1.180 nan 8.150 nan 0.000 0.408 459 I N 0.320 120.913 120.570 0.039 0.000 2.686 459 I HA 0.696 4.444 4.170 -0.704 0.000 0.295 459 I C -1.027 175.211 176.117 0.202 0.000 1.114 459 I CA -0.137 61.298 61.300 0.225 0.000 1.038 459 I CB 2.457 40.535 38.000 0.130 0.000 1.238 459 I HN 0.596 nan 8.210 nan 0.000 0.420 460 T N 7.673 122.363 114.554 0.227 0.000 2.812 460 T HA 0.571 4.499 4.350 -0.704 0.000 0.282 460 T C -0.474 174.039 174.700 -0.310 0.000 0.990 460 T CA -0.248 61.849 62.100 -0.005 0.000 0.960 460 T CB 0.967 69.835 68.868 -0.000 0.000 0.948 460 T HN 0.296 nan 8.240 nan 0.000 0.438 461 I N 4.191 124.472 120.570 -0.481 0.000 2.359 461 I HA 0.403 4.151 4.170 -0.704 0.000 0.284 461 I C -0.486 175.276 176.117 -0.593 0.000 1.018 461 I CA -0.672 60.353 61.300 -0.458 0.000 1.173 461 I CB 0.640 38.356 38.000 -0.473 0.000 1.326 461 I HN 0.457 nan 8.210 nan 0.000 0.462 462 F N 6.593 126.441 119.950 -0.171 0.000 2.368 462 F HA 0.422 4.533 4.527 -0.695 0.000 0.308 462 F C -1.829 173.811 175.800 -0.266 0.000 1.198 462 F CA -2.218 55.603 58.000 -0.298 0.000 1.130 462 F CB -0.231 38.619 39.000 -0.250 0.000 1.300 462 F HN 0.218 nan 8.300 nan 0.000 0.537 463 P HA -0.003 nan 4.420 nan 0.000 0.267 463 P C -0.972 176.272 177.300 -0.093 0.000 1.200 463 P CA -0.195 62.723 63.100 -0.303 0.000 0.772 463 P CB 0.239 31.585 31.700 -0.590 0.000 0.855 464 Q N 2.657 122.391 119.800 -0.111 0.000 2.443 464 Q HA 0.164 4.082 4.340 -0.704 0.000 0.232 464 Q C 0.106 175.999 176.000 -0.178 0.000 1.026 464 Q CA -0.548 54.994 55.803 -0.435 0.000 0.924 464 Q CB 0.727 28.929 28.738 -0.894 0.000 1.256 464 Q HN 0.320 nan 8.270 nan 0.000 0.519 465 R N 0.220 120.609 120.500 -0.186 0.000 2.590 465 R HA 0.025 3.943 4.340 -0.704 0.000 0.274 465 R C 0.239 176.502 176.300 -0.061 0.000 1.061 465 R CA 1.022 57.091 56.100 -0.052 0.000 1.081 465 R CB 0.526 30.793 30.300 -0.056 0.000 0.984 465 R HN 0.980 nan 8.270 nan 0.000 0.448 466 T N -0.645 113.915 114.554 0.011 0.000 3.518 466 T HA 0.018 3.945 4.350 -0.704 0.000 0.211 466 T C 0.816 175.527 174.700 0.019 0.000 0.940 466 T CA 0.305 62.403 62.100 -0.004 0.000 1.307 466 T CB -0.276 68.584 68.868 -0.014 0.000 1.392 466 T HN 0.709 nan 8.240 nan 0.000 0.382 467 D N 0.536 120.974 120.400 0.063 0.000 2.369 467 D HA 0.371 4.589 4.640 -0.704 0.000 0.211 467 D C 1.588 177.943 176.300 0.091 0.000 1.077 467 D CA 0.518 54.564 54.000 0.077 0.000 0.842 467 D CB -0.300 40.559 40.800 0.098 0.000 0.947 467 D HN 0.882 nan 8.370 nan 0.000 0.509 468 G N 0.623 109.484 108.800 0.102 0.000 2.179 468 G HA2 -0.362 3.176 3.960 -0.704 0.000 0.260 468 G HA3 -0.362 3.176 3.960 -0.704 0.000 0.260 468 G C 0.951 175.896 174.900 0.074 0.000 0.977 468 G CA 0.380 45.525 45.100 0.074 0.000 0.641 468 G HN 0.423 nan 8.290 nan 0.000 0.533 469 K N -0.407 120.065 120.400 0.120 0.000 2.372 469 K HA 0.248 4.146 4.320 -0.704 0.000 0.200 469 K C 0.422 176.869 176.600 -0.256 0.000 1.022 469 K CA 0.137 56.408 56.287 -0.026 0.000 1.125 469 K CB 0.283 32.754 32.500 -0.048 0.000 0.855 469 K HN 0.547 nan 8.250 nan 0.000 0.524 470 H N -0.240 118.848 119.070 0.029 0.000 2.651 470 H HA 0.177 4.310 4.556 -0.705 0.000 0.241 470 H C -1.217 174.133 175.328 0.037 0.000 1.225 470 H CA -0.828 55.229 56.048 0.014 0.000 0.942 470 H CB 0.230 30.016 29.762 0.040 0.000 1.996 470 H HN -0.029 nan 8.280 nan 0.000 0.600 471 D N 0.540 121.004 120.400 0.106 0.000 2.424 471 D HA 0.040 4.257 4.640 -0.704 0.000 0.244 471 D C -0.016 176.337 176.300 0.088 0.000 1.134 471 D CA 0.246 54.334 54.000 0.147 0.000 0.881 471 D CB 0.475 41.334 40.800 0.099 0.000 1.191 471 D HN 0.107 nan 8.370 nan 0.000 0.445 472 F N 2.567 122.551 119.950 0.056 0.000 2.412 472 F HA 0.380 4.482 4.527 -0.708 0.000 0.348 472 F C 1.068 176.892 175.800 0.040 0.000 1.102 472 F CA -0.110 57.904 58.000 0.023 0.000 1.196 472 F CB 0.652 39.666 39.000 0.023 0.000 1.144 472 F HN -0.112 nan 8.300 nan 0.000 0.541 473 R N 1.576 122.174 120.500 0.163 0.000 2.668 473 R HA 0.513 4.431 4.340 -0.704 0.000 0.272 473 R C -1.759 174.662 176.300 0.201 0.000 1.019 473 R CA -0.965 55.246 56.100 0.185 0.000 0.894 473 R CB 1.958 32.379 30.300 0.201 0.000 1.228 473 R HN 0.353 nan 8.270 nan 0.000 0.460 474 V N 2.762 122.781 119.914 0.176 0.000 2.333 474 V HA 0.147 3.845 4.120 -0.704 0.000 0.274 474 V C 0.449 176.710 176.094 0.280 0.000 1.028 474 V CA -0.468 61.939 62.300 0.178 0.000 0.851 474 V CB 1.115 32.983 31.823 0.075 0.000 1.000 474 V HN 0.729 nan 8.190 nan 0.000 0.456 475 W N 2.437 123.783 121.300 0.077 0.000 2.425 475 W HA -0.029 4.224 4.660 -0.678 0.000 0.277 475 W C 1.098 177.636 176.519 0.031 0.000 1.231 475 W CA -0.118 57.361 57.345 0.223 0.000 1.248 475 W CB -0.699 29.034 29.460 0.454 0.000 1.117 475 W HN 0.540 nan 8.180 nan 0.000 0.568 476 N N 0.006 118.696 118.700 -0.016 0.000 2.441 476 N HA -0.002 4.316 4.740 -0.704 0.000 0.251 476 N C 1.348 176.665 175.510 -0.321 0.000 1.242 476 N CA 0.939 53.657 53.050 -0.554 0.000 0.898 476 N CB 0.633 38.928 38.487 -0.321 0.000 1.100 476 N HN -0.081 nan 8.380 nan 0.000 0.443 477 S N 0.729 116.213 115.700 -0.360 0.000 2.425 477 S HA -0.007 4.041 4.470 -0.704 0.000 0.225 477 S C 0.327 174.822 174.600 -0.175 0.000 1.024 477 S CA 0.551 58.642 58.200 -0.181 0.000 0.951 477 S CB 0.091 63.233 63.200 -0.096 0.000 0.796 477 S HN 0.652 nan 8.310 nan 0.000 0.498 478 Q N -0.632 119.044 119.800 -0.207 0.000 2.451 478 Q HA 0.534 4.451 4.340 -0.704 0.000 0.281 478 Q C 0.304 176.156 176.000 -0.248 0.000 1.099 478 Q CA -0.578 55.093 55.803 -0.219 0.000 0.806 478 Q CB 1.979 30.619 28.738 -0.163 0.000 1.419 478 Q HN 0.109 nan 8.270 nan 0.000 0.427 479 L N 0.427 121.500 121.223 -0.250 0.000 2.083 479 L HA -0.023 3.895 4.340 -0.704 0.000 0.209 479 L C 0.476 177.190 176.870 -0.260 0.000 1.083 479 L CA 1.332 56.041 54.840 -0.217 0.000 0.752 479 L CB -0.057 41.876 42.059 -0.211 0.000 0.899 479 L HN 0.488 nan 8.230 nan 0.000 0.433 480 I N -0.348 119.983 120.570 -0.399 0.000 2.410 480 I HA 0.359 4.106 4.170 -0.704 0.000 0.286 480 I C -0.159 175.371 176.117 -0.978 0.000 1.009 480 I CA -0.212 60.700 61.300 -0.647 0.000 1.111 480 I CB 1.560 39.113 38.000 -0.745 0.000 1.262 480 I HN 0.045 nan 8.210 nan 0.000 0.443 481 R N 3.797 123.862 120.500 -0.725 0.000 2.752 481 R HA 0.529 4.447 4.340 -0.704 0.000 0.271 481 R C -1.770 174.302 176.300 -0.380 0.000 1.026 481 R CA -1.037 54.724 56.100 -0.565 0.000 0.901 481 R CB 2.371 32.553 30.300 -0.197 0.000 1.243 481 R HN 0.273 nan 8.270 nan 0.000 0.463 482 Y N 0.136 120.469 120.300 0.054 0.000 2.387 482 Y HA 0.521 4.649 4.550 -0.704 0.000 0.330 482 Y C 0.660 176.633 175.900 0.122 0.000 1.133 482 Y CA -0.769 57.422 58.100 0.150 0.000 1.152 482 Y CB 1.480 40.127 38.460 0.311 0.000 1.215 482 Y HN 0.666 nan 8.280 nan 0.000 0.466 483 A N 1.238 124.225 122.820 0.280 0.000 2.366 483 A HA 0.628 4.525 4.320 -0.704 0.000 0.249 483 A C 0.461 177.927 177.584 -0.196 0.000 1.084 483 A CA 0.321 52.354 52.037 -0.006 0.000 0.794 483 A CB -0.217 18.771 19.000 -0.020 0.000 1.034 483 A HN 0.907 nan 8.150 nan 0.000 0.491 484 G N -0.516 108.054 108.800 -0.384 0.000 2.566 484 G HA2 0.590 4.128 3.960 -0.704 0.000 0.311 484 G HA3 0.590 4.128 3.960 -0.704 0.000 0.311 484 G C -1.544 173.067 174.900 -0.483 0.000 1.322 484 G CA -0.312 44.581 45.100 -0.346 0.000 0.969 484 G HN 0.537 nan 8.290 nan 0.000 0.490 485 Y N 0.823 121.143 120.300 0.033 0.000 2.329 485 Y HA 0.395 4.521 4.550 -0.706 0.000 0.328 485 Y C 0.500 176.400 175.900 0.001 0.000 0.992 485 Y CA -1.033 57.081 58.100 0.023 0.000 1.151 485 Y CB 2.150 40.621 38.460 0.018 0.000 1.150 485 Y HN 0.314 nan 8.280 nan 0.000 0.450 486 K N 4.017 124.493 120.400 0.126 0.000 2.412 486 K HA 0.143 4.041 4.320 -0.704 0.000 0.284 486 K C -0.206 176.435 176.600 0.069 0.000 1.046 486 K CA -0.080 56.251 56.287 0.073 0.000 0.999 486 K CB 0.530 33.057 32.500 0.045 0.000 0.941 486 K HN 0.633 nan 8.250 nan 0.000 0.474 487 Q N 2.974 122.801 119.800 0.046 0.000 2.204 487 Q HA 0.183 4.101 4.340 -0.704 0.000 0.254 487 Q C -1.775 174.231 176.000 0.010 0.000 0.981 487 Q CA -2.025 53.792 55.803 0.023 0.000 0.897 487 Q CB 1.039 29.786 28.738 0.014 0.000 1.273 487 Q HN 0.336 nan 8.270 nan 0.000 0.464 488 P HA -0.126 nan 4.420 nan 0.000 0.221 488 P C 0.619 177.917 177.300 -0.003 0.000 1.150 488 P CA 1.014 64.112 63.100 -0.003 0.000 0.800 488 P CB 0.230 31.924 31.700 -0.010 0.000 0.787 489 D N -0.864 119.534 120.400 -0.004 0.000 2.315 489 D HA -0.127 4.091 4.640 -0.704 0.000 0.211 489 D C 1.666 177.967 176.300 0.001 0.000 0.977 489 D CA 1.824 55.822 54.000 -0.003 0.000 0.894 489 D CB -0.710 40.087 40.800 -0.005 0.000 0.910 489 D HN 0.203 nan 8.370 nan 0.000 0.490 490 G N -1.098 107.704 108.800 0.004 0.000 2.241 490 G HA2 -0.297 3.241 3.960 -0.704 0.000 0.244 490 G HA3 -0.297 3.241 3.960 -0.704 0.000 0.244 490 G C 0.563 175.469 174.900 0.010 0.000 0.998 490 G CA 0.741 45.845 45.100 0.007 0.000 0.621 490 G HN 0.669 nan 8.290 nan 0.000 0.519 491 S N -0.407 115.299 115.700 0.009 0.000 2.661 491 S HA 0.716 4.763 4.470 -0.704 0.000 0.265 491 S C 0.009 174.617 174.600 0.014 0.000 1.225 491 S CA 0.484 58.689 58.200 0.009 0.000 0.986 491 S CB 1.775 64.979 63.200 0.006 0.000 1.008 491 S HN 0.582 nan 8.310 nan 0.000 0.565 492 T N 1.240 115.799 114.554 0.007 0.000 2.807 492 T HA 0.533 4.461 4.350 -0.704 0.000 0.279 492 T C -0.948 173.756 174.700 0.006 0.000 0.993 492 T CA -0.477 61.630 62.100 0.010 0.000 0.970 492 T CB 1.039 69.898 68.868 -0.015 0.000 0.950 492 T HN 0.539 nan 8.240 nan 0.000 0.441 493 L N 3.668 124.929 121.223 0.062 0.000 2.295 493 L HA 0.752 4.670 4.340 -0.704 0.000 0.285 493 L C 0.669 177.592 176.870 0.089 0.000 1.035 493 L CA 1.085 55.971 54.840 0.078 0.000 0.806 493 L CB 0.153 42.289 42.059 0.127 0.000 1.214 493 L HN 0.951 nan 8.230 nan 0.000 0.426 494 G N 3.867 112.642 108.800 -0.041 0.000 2.481 494 G HA2 -0.216 3.322 3.960 -0.704 0.000 0.230 494 G HA3 -0.216 3.322 3.960 -0.704 0.000 0.230 494 G C -0.833 173.792 174.900 -0.459 0.000 1.210 494 G CA 0.002 45.039 45.100 -0.105 0.000 0.936 494 G HN 0.815 nan 8.290 nan 0.000 0.583 495 D N 1.740 121.992 120.400 -0.247 0.000 2.359 495 D HA 0.559 4.776 4.640 -0.704 0.000 0.230 495 D C -1.101 175.125 176.300 -0.123 0.000 1.118 495 D CA -1.936 51.895 54.000 -0.283 0.000 0.844 495 D CB 1.506 42.463 40.800 0.261 0.000 1.059 495 D HN 0.003 nan 8.370 nan 0.000 0.493 496 P HA -0.002 nan 4.420 nan 0.000 0.226 496 P C 0.923 178.232 177.300 0.016 0.000 1.153 496 P CA 0.491 63.561 63.100 -0.051 0.000 0.777 496 P CB 0.233 31.904 31.700 -0.047 0.000 0.794 497 A N -0.030 122.826 122.820 0.059 0.000 2.125 497 A HA -0.143 3.754 4.320 -0.704 0.000 0.219 497 A C 1.679 179.325 177.584 0.104 0.000 1.156 497 A CA 1.420 53.517 52.037 0.100 0.000 0.671 497 A CB -0.872 18.217 19.000 0.148 0.000 0.794 497 A HN 0.160 nan 8.150 nan 0.000 0.459 498 N N -0.777 117.976 118.700 0.088 0.000 2.204 498 N HA 0.139 4.456 4.740 -0.704 0.000 0.219 498 N C 1.146 176.687 175.510 0.053 0.000 1.151 498 N CA 0.215 53.327 53.050 0.103 0.000 0.867 498 N CB 0.615 39.176 38.487 0.123 0.000 1.043 498 N HN 0.184 nan 8.380 nan 0.000 0.516 499 V N 1.408 121.331 119.914 0.014 0.000 2.231 499 V HA -0.310 3.388 4.120 -0.704 0.000 0.248 499 V C 2.648 178.725 176.094 -0.027 0.000 1.054 499 V CA 1.979 64.266 62.300 -0.023 0.000 1.015 499 V CB -0.455 31.364 31.823 -0.006 0.000 0.638 499 V HN 0.368 nan 8.190 nan 0.000 0.444 500 Q N -1.028 118.765 119.800 -0.011 0.000 2.077 500 Q HA -0.289 3.628 4.340 -0.704 0.000 0.206 500 Q C 2.161 178.036 176.000 -0.208 0.000 0.989 500 Q CA 2.617 58.365 55.803 -0.092 0.000 0.853 500 Q CB -0.296 28.413 28.738 -0.048 0.000 0.907 500 Q HN 0.636 nan 8.270 nan 0.000 0.418 501 F N 0.826 120.602 119.950 -0.289 0.000 2.134 501 F HA -0.172 3.928 4.527 -0.711 0.000 0.299 501 F C 2.129 177.807 175.800 -0.203 0.000 1.097 501 F CA 1.937 59.732 58.000 -0.341 0.000 1.264 501 F CB -0.571 38.330 39.000 -0.166 0.000 1.001 501 F HN 0.026 nan 8.300 nan 0.000 0.479 502 T N -0.150 114.298 114.554 -0.176 0.000 2.759 502 T HA -0.255 3.673 4.350 -0.704 0.000 0.269 502 T C 1.829 176.445 174.700 -0.139 0.000 1.042 502 T CA 1.803 63.793 62.100 -0.182 0.000 1.140 502 T CB -0.392 68.404 68.868 -0.121 0.000 0.864 502 T HN 0.417 nan 8.240 nan 0.000 0.455 503 E N 0.175 120.291 120.200 -0.141 0.000 2.110 503 E HA -0.074 3.853 4.350 -0.704 0.000 0.193 503 E C 2.106 178.615 176.600 -0.152 0.000 0.988 503 E CA 0.811 57.152 56.400 -0.099 0.000 0.804 503 E CB -0.167 29.473 29.700 -0.100 0.000 0.745 503 E HN 0.505 nan 8.360 nan 0.000 0.458 504 I N 0.213 120.616 120.570 -0.279 0.000 2.252 504 I HA -0.315 3.433 4.170 -0.704 0.000 0.245 504 I C 2.473 178.451 176.117 -0.232 0.000 1.102 504 I CA 0.479 61.629 61.300 -0.249 0.000 1.385 504 I CB -0.236 37.587 38.000 -0.296 0.000 1.064 504 I HN 0.282 nan 8.210 nan 0.000 0.414 505 C N 0.939 120.008 119.300 -0.384 0.000 2.413 505 C HA -0.182 3.855 4.460 -0.704 0.000 0.277 505 C C 2.744 177.734 174.990 0.001 0.000 1.228 505 C CA 0.760 59.617 59.018 -0.269 0.000 1.731 505 C CB -0.896 26.585 27.740 -0.432 0.000 2.042 505 C HN 0.431 nan 8.230 nan 0.000 0.468 506 I N 0.418 121.032 120.570 0.073 0.000 2.163 506 I HA -0.304 3.444 4.170 -0.704 0.000 0.243 506 I C 2.704 178.829 176.117 0.013 0.000 1.085 506 I CA 1.682 63.042 61.300 0.101 0.000 1.347 506 I CB -0.695 37.360 38.000 0.092 0.000 1.044 506 I HN 0.467 nan 8.210 nan 0.000 0.408 507 Q N -0.088 119.691 119.800 -0.035 0.000 2.248 507 Q HA -0.291 3.627 4.340 -0.704 0.000 0.208 507 Q C 1.998 177.957 176.000 -0.068 0.000 0.984 507 Q CA 1.440 57.202 55.803 -0.069 0.000 0.875 507 Q CB -0.097 28.577 28.738 -0.108 0.000 0.910 507 Q HN 0.362 nan 8.270 nan 0.000 0.433 508 Q N -1.558 118.214 119.800 -0.046 0.000 2.392 508 Q HA 0.087 4.005 4.340 -0.704 0.000 0.203 508 Q C 0.751 176.737 176.000 -0.023 0.000 0.917 508 Q CA 0.917 56.700 55.803 -0.032 0.000 0.939 508 Q CB 0.877 29.594 28.738 -0.035 0.000 1.063 508 Q HN 0.428 nan 8.270 nan 0.000 0.516 509 G N -1.573 107.229 108.800 0.004 0.000 2.367 509 G HA2 -0.208 3.330 3.960 -0.704 0.000 0.181 509 G HA3 -0.208 3.330 3.960 -0.704 0.000 0.181 509 G C -0.498 174.448 174.900 0.076 0.000 1.000 509 G CA -0.354 44.754 45.100 0.013 0.000 0.693 509 G HN 0.236 nan 8.290 nan 0.000 0.480 510 W N 4.082 125.325 121.300 -0.094 0.000 2.257 510 W HA 0.554 4.787 4.660 -0.711 0.000 0.337 510 W C 0.125 176.619 176.519 -0.043 0.000 1.321 510 W CA -0.293 57.008 57.345 -0.073 0.000 1.267 510 W CB 0.697 30.111 29.460 -0.076 0.000 1.187 510 W HN -0.075 nan 8.180 nan 0.000 0.565 511 K N 6.478 126.578 120.400 -0.501 0.000 2.300 511 K HA 0.450 4.348 4.320 -0.704 0.000 0.264 511 K C -0.171 175.770 176.600 -1.099 0.000 1.083 511 K CA -0.400 55.545 56.287 -0.570 0.000 0.958 511 K CB 0.459 32.764 32.500 -0.326 0.000 1.318 511 K HN 0.481 nan 8.250 nan 0.000 0.448 512 A N 4.462 126.659 122.820 -1.039 0.000 2.454 512 A HA 0.291 4.189 4.320 -0.704 0.000 0.260 512 A C -1.293 175.937 177.584 -0.589 0.000 1.106 512 A CA -0.970 50.372 52.037 -1.159 0.000 0.780 512 A CB 0.157 18.913 19.000 -0.406 0.000 1.044 512 A HN 0.359 nan 8.150 nan 0.000 0.498 513 P HA -0.084 nan 4.420 nan 0.000 0.222 513 P C 0.052 177.203 177.300 -0.249 0.000 1.147 513 P CA 0.401 63.372 63.100 -0.215 0.000 0.790 513 P CB 0.037 31.709 31.700 -0.047 0.000 0.780 514 R N -1.417 118.835 120.500 -0.414 0.000 3.336 514 R HA -0.111 3.807 4.340 -0.704 0.000 0.260 514 R C 0.685 176.776 176.300 -0.349 0.000 1.032 514 R CA 0.411 56.018 56.100 -0.821 0.000 0.693 514 R CB -2.422 27.453 30.300 -0.708 0.000 1.134 514 R HN 0.355 nan 8.270 nan 0.000 0.433 515 G N -0.609 108.163 108.800 -0.046 0.000 2.795 515 G HA2 0.408 3.946 3.960 -0.704 0.000 0.267 515 G HA3 0.408 3.946 3.960 -0.704 0.000 0.267 515 G C 0.336 175.321 174.900 0.141 0.000 1.362 515 G CA -0.424 44.706 45.100 0.051 0.000 1.048 515 G HN 0.222 nan 8.290 nan 0.000 0.547 516 R N -1.761 118.739 120.500 -0.000 0.000 2.210 516 R HA 0.212 4.130 4.340 -0.704 0.000 0.203 516 R C -0.125 175.855 176.300 -0.534 0.000 1.010 516 R CA 0.609 56.555 56.100 -0.257 0.000 1.008 516 R CB 0.005 30.040 30.300 -0.441 0.000 0.923 516 R HN 0.311 nan 8.270 nan 0.000 0.469 517 F N 0.896 120.860 119.950 0.023 0.000 2.541 517 F HA 0.283 4.387 4.527 -0.706 0.000 0.368 517 F C -1.229 174.558 175.800 -0.022 0.000 1.530 517 F CA -1.339 56.420 58.000 -0.402 0.000 1.102 517 F CB 0.762 39.359 39.000 -0.672 0.000 1.382 517 F HN -0.223 nan 8.300 nan 0.000 0.541 518 D N 1.657 122.289 120.400 0.388 0.000 2.336 518 D HA 0.173 4.391 4.640 -0.704 0.000 0.249 518 D C 0.332 176.968 176.300 0.561 0.000 1.213 518 D CA 0.150 54.437 54.000 0.479 0.000 0.870 518 D CB 1.940 43.078 40.800 0.564 0.000 1.076 518 D HN -0.066 nan 8.370 nan 0.000 0.483 519 V N 3.939 124.142 119.914 0.482 0.000 2.509 519 V HA -0.079 3.619 4.120 -0.704 0.000 0.297 519 V C 1.106 177.296 176.094 0.160 0.000 1.014 519 V CA -0.028 62.426 62.300 0.257 0.000 1.127 519 V CB -0.122 31.791 31.823 0.149 0.000 0.925 519 V HN 0.356 nan 8.190 nan 0.000 0.480 520 L N 8.504 129.727 121.223 -0.001 0.000 2.464 520 L HA 0.306 4.223 4.340 -0.704 0.000 0.264 520 L C -1.618 175.101 176.870 -0.251 0.000 1.199 520 L CA -1.242 53.460 54.840 -0.230 0.000 0.818 520 L CB 0.602 42.593 42.059 -0.114 0.000 1.102 520 L HN 0.493 nan 8.230 nan 0.000 0.473 521 P HA 0.216 nan 4.420 nan 0.000 0.278 521 P C -1.061 176.178 177.300 -0.101 0.000 1.258 521 P CA -0.513 62.401 63.100 -0.310 0.000 0.811 521 P CB 0.858 32.209 31.700 -0.583 0.000 1.063 522 L N 1.126 122.362 121.223 0.022 0.000 2.326 522 L HA 0.336 4.253 4.340 -0.704 0.000 0.278 522 L C 0.304 177.244 176.870 0.116 0.000 1.092 522 L CA -0.751 54.163 54.840 0.124 0.000 0.810 522 L CB 0.585 42.760 42.059 0.194 0.000 1.153 522 L HN 0.229 nan 8.230 nan 0.000 0.439 523 L N 5.247 126.567 121.223 0.162 0.000 2.345 523 L HA 0.515 4.433 4.340 -0.704 0.000 0.274 523 L C -0.940 175.932 176.870 0.004 0.000 0.999 523 L CA 0.022 54.881 54.840 0.032 0.000 0.849 523 L CB 1.011 43.127 42.059 0.095 0.000 1.220 523 L HN 0.384 nan 8.230 nan 0.000 0.422 524 L N 4.346 125.542 121.223 -0.044 0.000 2.341 524 L HA 0.577 4.495 4.340 -0.704 0.000 0.278 524 L C -0.408 176.355 176.870 -0.178 0.000 1.005 524 L CA -0.537 54.279 54.840 -0.041 0.000 0.818 524 L CB 1.973 44.058 42.059 0.044 0.000 1.259 524 L HN 0.578 nan 8.230 nan 0.000 0.418 525 Q N 2.971 122.667 119.800 -0.174 0.000 2.357 525 Q HA 0.681 4.599 4.340 -0.704 0.000 0.266 525 Q C -1.340 174.487 176.000 -0.288 0.000 1.021 525 Q CA -0.579 55.078 55.803 -0.243 0.000 0.784 525 Q CB 2.012 30.662 28.738 -0.145 0.000 1.243 525 Q HN 0.769 nan 8.270 nan 0.000 0.465 526 A N 4.067 126.653 122.820 -0.390 0.000 2.317 526 A HA 0.431 4.329 4.320 -0.704 0.000 0.327 526 A C 0.174 177.281 177.584 -0.795 0.000 1.178 526 A CA -0.337 51.230 52.037 -0.784 0.000 0.817 526 A CB 0.704 19.461 19.000 -0.405 0.000 1.189 526 A HN 1.044 nan 8.150 nan 0.000 0.489 527 N N 0.507 118.407 118.700 -1.333 0.000 2.725 527 N HA -0.187 4.131 4.740 -0.704 0.000 0.249 527 N C 0.936 176.316 175.510 -0.215 0.000 1.103 527 N CA 2.437 55.172 53.050 -0.526 0.000 0.707 527 N CB -1.139 37.226 38.487 -0.203 0.000 1.043 527 N HN 2.278 nan 8.380 nan 0.000 0.553 528 G N -2.276 106.378 108.800 -0.243 0.000 2.162 528 G HA2 -0.372 3.166 3.960 -0.704 0.000 0.260 528 G HA3 -0.372 3.166 3.960 -0.704 0.000 0.260 528 G C 0.310 175.152 174.900 -0.097 0.000 0.976 528 G CA 0.384 45.399 45.100 -0.143 0.000 0.655 528 G HN 0.627 nan 8.290 nan 0.000 0.533 529 N N 0.924 119.528 118.700 -0.159 0.000 2.327 529 N HA 0.290 4.608 4.740 -0.704 0.000 0.257 529 N C -0.013 175.399 175.510 -0.163 0.000 1.281 529 N CA -0.224 52.756 53.050 -0.117 0.000 0.942 529 N CB 0.242 38.656 38.487 -0.123 0.000 1.199 529 N HN 0.164 nan 8.380 nan 0.000 0.532 530 D N 1.014 121.323 120.400 -0.152 0.000 2.399 530 D HA 0.158 4.375 4.640 -0.704 0.000 0.241 530 D C -1.876 174.143 176.300 -0.469 0.000 1.133 530 D CA -0.551 53.243 54.000 -0.343 0.000 0.890 530 D CB 0.105 40.794 40.800 -0.184 0.000 1.201 530 D HN 0.270 nan 8.370 nan 0.000 0.432 531 P HA 0.181 nan 4.420 nan 0.000 0.277 531 P C -0.707 176.319 177.300 -0.456 0.000 1.240 531 P CA -0.297 62.366 63.100 -0.728 0.000 0.798 531 P CB 1.198 32.055 31.700 -1.405 0.000 0.979 532 E N 0.820 120.824 120.200 -0.327 0.000 2.277 532 E HA 0.487 4.415 4.350 -0.704 0.000 0.266 532 E C -0.562 175.785 176.600 -0.422 0.000 0.901 532 E CA -1.024 55.168 56.400 -0.346 0.000 0.782 532 E CB 1.556 31.044 29.700 -0.354 0.000 1.228 532 E HN 0.335 nan 8.360 nan 0.000 0.424 533 L N 2.019 122.919 121.223 -0.538 0.000 2.334 533 L HA 0.491 4.409 4.340 -0.704 0.000 0.277 533 L C -0.926 175.389 176.870 -0.925 0.000 1.075 533 L CA -0.187 54.356 54.840 -0.494 0.000 0.804 533 L CB 0.348 42.226 42.059 -0.303 0.000 1.174 533 L HN 0.437 nan 8.230 nan 0.000 0.438 534 F N 0.377 120.146 119.950 -0.302 0.000 2.608 534 F HA 0.327 3.733 4.527 -1.870 0.000 0.309 534 F C -0.275 175.356 175.800 -0.281 0.000 1.103 534 F CA -0.670 57.042 58.000 -0.480 0.000 0.954 534 F CB 1.809 40.271 39.000 -0.896 0.000 1.267 534 F HN 0.323 nan 8.300 nan 0.000 0.444 535 Q N 3.610 123.389 119.800 -0.034 0.000 2.303 535 Q HA 0.528 4.446 4.340 -0.704 0.000 0.257 535 Q C -0.691 175.459 176.000 0.251 0.000 0.941 535 Q CA -0.546 55.318 55.803 0.102 0.000 0.931 535 Q CB 1.048 29.863 28.738 0.128 0.000 1.215 535 Q HN 0.688 nan 8.270 nan 0.000 0.437 536 I N 6.544 127.284 120.570 0.284 0.000 2.683 536 I HA 0.029 3.777 4.170 -0.704 0.000 0.286 536 I C -1.908 174.344 176.117 0.225 0.000 1.175 536 I CA -1.691 59.794 61.300 0.308 0.000 1.429 536 I CB 0.364 38.449 38.000 0.142 0.000 1.371 536 I HN 0.491 nan 8.210 nan 0.000 0.569 537 P HA -0.001 nan 4.420 nan 0.000 0.258 537 P C -1.950 175.417 177.300 0.110 0.000 1.187 537 P CA -0.730 62.463 63.100 0.155 0.000 0.767 537 P CB 0.070 31.840 31.700 0.117 0.000 0.770 538 P HA -0.261 nan 4.420 nan 0.000 0.218 538 P C 1.362 178.706 177.300 0.073 0.000 1.152 538 P CA 1.560 64.717 63.100 0.095 0.000 0.857 538 P CB -0.209 31.549 31.700 0.096 0.000 0.787 539 E N -0.320 119.919 120.200 0.065 0.000 2.418 539 E HA -0.104 3.824 4.350 -0.704 0.000 0.197 539 E C 1.629 178.253 176.600 0.039 0.000 1.026 539 E CA 0.842 57.270 56.400 0.048 0.000 0.862 539 E CB -0.906 28.819 29.700 0.042 0.000 0.799 539 E HN 0.322 nan 8.360 nan 0.000 0.518 540 L N 0.907 122.156 121.223 0.043 0.000 2.477 540 L HA 0.121 4.039 4.340 -0.704 0.000 0.220 540 L C 0.658 177.549 176.870 0.036 0.000 1.106 540 L CA 0.038 54.898 54.840 0.032 0.000 0.851 540 L CB 0.510 42.580 42.059 0.019 0.000 0.994 540 L HN -0.096 nan 8.230 nan 0.000 0.462 541 V N 2.441 122.382 119.914 0.044 0.000 2.299 541 V HA 0.097 3.795 4.120 -0.704 0.000 0.255 541 V C 0.147 176.275 176.094 0.056 0.000 1.100 541 V CA -0.499 61.827 62.300 0.043 0.000 0.938 541 V CB 0.902 32.749 31.823 0.041 0.000 1.139 541 V HN 0.074 nan 8.190 nan 0.000 0.490 542 L N 5.702 126.959 121.223 0.055 0.000 2.433 542 L HA 0.338 4.256 4.340 -0.704 0.000 0.275 542 L C 0.254 177.157 176.870 0.055 0.000 1.128 542 L CA 0.805 55.669 54.840 0.041 0.000 0.875 542 L CB 0.014 42.090 42.059 0.029 0.000 1.171 542 L HN 0.638 nan 8.230 nan 0.000 0.463 543 E N 3.313 123.531 120.200 0.031 0.000 2.263 543 E HA 0.621 4.549 4.350 -0.704 0.000 0.264 543 E C -1.358 175.197 176.600 -0.076 0.000 0.923 543 E CA -1.028 55.391 56.400 0.031 0.000 0.802 543 E CB 2.443 32.199 29.700 0.093 0.000 1.228 543 E HN 0.381 nan 8.360 nan 0.000 0.417 544 V N 3.331 123.171 119.914 -0.124 0.000 2.444 544 V HA 0.318 4.016 4.120 -0.704 0.000 0.294 544 V C -2.324 173.740 176.094 -0.050 0.000 1.022 544 V CA -1.916 60.263 62.300 -0.202 0.000 0.850 544 V CB 1.549 33.032 31.823 -0.566 0.000 0.992 544 V HN 0.561 nan 8.190 nan 0.000 0.426 545 P HA 0.292 nan 4.420 nan 0.000 0.276 545 P C -0.868 176.486 177.300 0.089 0.000 1.230 545 P CA -0.186 62.929 63.100 0.025 0.000 0.776 545 P CB 1.004 32.718 31.700 0.022 0.000 0.888 546 I N 4.501 125.166 120.570 0.160 0.000 2.304 546 I HA 0.288 4.036 4.170 -0.704 0.000 0.291 546 I C 1.189 177.521 176.117 0.359 0.000 1.018 546 I CA -0.363 61.102 61.300 0.276 0.000 1.260 546 I CB 0.277 38.516 38.000 0.399 0.000 1.390 546 I HN 0.416 nan 8.210 nan 0.000 0.475 547 R N 5.409 126.081 120.500 0.287 0.000 2.919 547 R HA 0.548 4.466 4.340 -0.704 0.000 0.260 547 R C -1.133 175.230 176.300 0.105 0.000 1.067 547 R CA -0.676 55.595 56.100 0.285 0.000 1.003 547 R CB 2.153 32.595 30.300 0.236 0.000 1.192 547 R HN 0.543 nan 8.270 nan 0.000 0.488 548 H N 1.129 120.092 119.070 -0.178 0.000 2.524 548 H HA 0.317 4.451 4.556 -0.704 0.000 0.353 548 H C -1.854 173.129 175.328 -0.575 0.000 1.136 548 H CA -2.062 53.684 56.048 -0.502 0.000 1.193 548 H CB 2.595 31.936 29.762 -0.701 0.000 1.558 548 H HN 0.338 nan 8.280 nan 0.000 0.515 549 P HA 0.018 nan 4.420 nan 0.000 0.229 549 P C 0.473 177.497 177.300 -0.459 0.000 1.160 549 P CA 0.936 63.407 63.100 -1.048 0.000 0.777 549 P CB 0.830 31.720 31.700 -1.351 0.000 0.814 550 K N -1.667 118.567 120.400 -0.277 0.000 2.344 550 K HA 0.164 4.061 4.320 -0.704 0.000 0.200 550 K C 0.173 176.619 176.600 -0.256 0.000 1.132 550 K CA 0.106 56.215 56.287 -0.297 0.000 0.935 550 K CB 0.173 32.406 32.500 -0.445 0.000 1.089 550 K HN -0.040 nan 8.250 nan 0.000 0.496 551 F N 2.503 122.279 119.950 -0.290 0.000 2.434 551 F HA 0.072 4.176 4.527 -0.704 0.000 0.358 551 F C 1.128 176.603 175.800 -0.542 0.000 1.136 551 F CA -1.248 56.356 58.000 -0.660 0.000 1.157 551 F CB 0.493 38.635 39.000 -1.431 0.000 1.167 551 F HN 0.025 nan 8.300 nan 0.000 0.539 552 D N 3.989 124.330 120.400 -0.099 0.000 2.264 552 D HA -0.172 4.046 4.640 -0.704 0.000 0.208 552 D C 2.007 178.344 176.300 0.063 0.000 0.966 552 D CA 0.998 55.003 54.000 0.008 0.000 0.864 552 D CB -0.044 40.803 40.800 0.079 0.000 0.933 552 D HN 0.637 nan 8.370 nan 0.000 0.499 553 W N -0.598 120.808 121.300 0.176 0.000 2.525 553 W HA -0.055 4.182 4.660 -0.704 0.000 0.259 553 W C 1.369 177.972 176.519 0.139 0.000 1.253 553 W CA -0.377 57.036 57.345 0.113 0.000 1.262 553 W CB -1.348 28.135 29.460 0.038 0.000 1.122 553 W HN -0.079 nan 8.180 nan 0.000 0.607 554 F N 3.750 123.555 119.950 -0.241 0.000 2.126 554 F HA -0.241 3.864 4.527 -0.704 0.000 0.299 554 F C 2.668 178.518 175.800 0.083 0.000 1.096 554 F CA 3.127 61.047 58.000 -0.134 0.000 1.255 554 F CB -0.198 38.619 39.000 -0.305 0.000 0.997 554 F HN -0.135 nan 8.300 nan 0.000 0.479 555 K N -0.717 119.824 120.400 0.236 0.000 2.281 555 K HA -0.176 3.721 4.320 -0.704 0.000 0.203 555 K C 1.214 177.879 176.600 0.107 0.000 1.046 555 K CA 1.819 58.209 56.287 0.171 0.000 0.938 555 K CB -0.508 32.083 32.500 0.152 0.000 0.737 555 K HN 0.200 nan 8.250 nan 0.000 0.458 556 D N 1.246 121.720 120.400 0.122 0.000 2.317 556 D HA -0.028 4.190 4.640 -0.704 0.000 0.211 556 D C 1.774 178.106 176.300 0.053 0.000 0.966 556 D CA 0.629 54.688 54.000 0.098 0.000 0.876 556 D CB 0.001 40.878 40.800 0.128 0.000 0.927 556 D HN 0.250 nan 8.370 nan 0.000 0.519 557 L N 0.096 121.318 121.223 -0.001 0.000 2.265 557 L HA -0.027 3.890 4.340 -0.704 0.000 0.215 557 L C 1.586 178.455 176.870 -0.001 0.000 1.117 557 L CA 0.925 55.727 54.840 -0.063 0.000 0.782 557 L CB -0.488 41.417 42.059 -0.257 0.000 0.914 557 L HN 0.110 nan 8.230 nan 0.000 0.441 558 G N 0.400 109.217 108.800 0.028 0.000 2.182 558 G HA2 -0.262 3.275 3.960 -0.704 0.000 0.248 558 G HA3 -0.262 3.275 3.960 -0.704 0.000 0.248 558 G C -0.003 174.965 174.900 0.113 0.000 1.042 558 G CA -0.202 44.949 45.100 0.085 0.000 0.775 558 G HN 0.221 nan 8.290 nan 0.000 0.501 559 L N -0.092 121.139 121.223 0.014 0.000 2.312 559 L HA 0.705 4.623 4.340 -0.704 0.000 0.281 559 L C 0.688 177.459 176.870 -0.166 0.000 1.070 559 L CA -0.653 54.132 54.840 -0.093 0.000 0.805 559 L CB 1.437 43.409 42.059 -0.145 0.000 1.174 559 L HN 0.441 nan 8.230 nan 0.000 0.434 560 K N 1.765 121.856 120.400 -0.516 0.000 2.480 560 K HA 0.554 4.451 4.320 -0.704 0.000 0.258 560 K C -1.706 174.898 176.600 0.006 0.000 0.990 560 K CA -0.988 55.158 56.287 -0.235 0.000 0.857 560 K CB 2.697 35.025 32.500 -0.287 0.000 1.384 560 K HN 0.531 nan 8.250 nan 0.000 0.446 561 W N 1.872 123.156 121.300 -0.028 0.000 3.040 561 W HA 0.379 4.620 4.660 -0.698 0.000 0.344 561 W C -1.183 175.410 176.519 0.123 0.000 1.201 561 W CA -0.904 56.478 57.345 0.063 0.000 1.119 561 W CB 1.894 31.272 29.460 -0.136 0.000 1.478 561 W HN 0.707 nan 8.180 nan 0.000 0.586 562 Y N -0.334 119.927 120.300 -0.064 0.000 2.376 562 Y HA 0.608 4.739 4.550 -0.698 0.000 0.325 562 Y C 0.896 177.019 175.900 0.371 0.000 1.199 562 Y CA -0.435 57.683 58.100 0.029 0.000 1.206 562 Y CB 0.502 38.840 38.460 -0.205 0.000 1.229 562 Y HN 0.438 nan 8.280 nan 0.000 0.480 563 G N 1.104 110.146 108.800 0.404 0.000 2.623 563 G HA2 0.040 3.578 3.960 -0.704 0.000 0.214 563 G HA3 0.040 3.578 3.960 -0.704 0.000 0.214 563 G C -0.416 174.836 174.900 0.587 0.000 1.138 563 G CA 0.077 45.472 45.100 0.492 0.000 0.794 563 G HN 0.514 nan 8.290 nan 0.000 0.535 564 L N 2.340 123.875 121.223 0.519 0.000 2.301 564 L HA 0.477 4.395 4.340 -0.704 0.000 0.278 564 L C -2.371 174.656 176.870 0.263 0.000 1.022 564 L CA -2.529 52.500 54.840 0.315 0.000 0.854 564 L CB 1.980 44.156 42.059 0.195 0.000 1.226 564 L HN -0.189 nan 8.230 nan 0.000 0.429 565 P HA 0.345 nan 4.420 nan 0.000 0.287 565 P C -1.277 175.920 177.300 -0.172 0.000 1.307 565 P CA -0.336 62.647 63.100 -0.195 0.000 0.777 565 P CB 1.502 32.701 31.700 -0.836 0.000 0.883 566 A N 4.414 127.128 122.820 -0.176 0.000 2.815 566 A HA 0.348 4.246 4.320 -0.704 0.000 0.318 566 A C -0.208 177.116 177.584 -0.433 0.000 1.186 566 A CA -0.630 51.229 52.037 -0.296 0.000 0.754 566 A CB 0.413 19.274 19.000 -0.233 0.000 1.151 566 A HN 0.293 nan 8.150 nan 0.000 0.452 567 V N 2.620 122.134 119.914 -0.668 0.000 2.509 567 V HA 0.089 3.786 4.120 -0.704 0.000 0.297 567 V C 1.344 176.983 176.094 -0.759 0.000 1.014 567 V CA 1.553 63.415 62.300 -0.730 0.000 1.127 567 V CB 0.632 31.891 31.823 -0.941 0.000 0.925 567 V HN 1.038 nan 8.190 nan 0.000 0.480 568 S N 1.914 117.376 115.700 -0.395 0.000 2.666 568 S HA 0.059 4.107 4.470 -0.704 0.000 0.239 568 S C 0.892 175.426 174.600 -0.109 0.000 1.031 568 S CA -0.006 58.050 58.200 -0.239 0.000 1.015 568 S CB -0.057 63.035 63.200 -0.180 0.000 0.981 568 S HN 0.818 nan 8.310 nan 0.000 0.547 569 N N 1.063 119.702 118.700 -0.101 0.000 2.203 569 N HA 0.287 4.605 4.740 -0.704 0.000 0.207 569 N C 0.104 175.632 175.510 0.030 0.000 1.130 569 N CA -0.265 52.763 53.050 -0.037 0.000 0.861 569 N CB -0.279 38.174 38.487 -0.057 0.000 1.005 569 N HN 0.376 nan 8.380 nan 0.000 0.507 570 M N 0.323 119.965 119.600 0.070 0.000 2.371 570 M HA 0.344 4.402 4.480 -0.704 0.000 0.301 570 M C -0.470 175.946 176.300 0.193 0.000 1.173 570 M CA -0.859 54.532 55.300 0.152 0.000 1.020 570 M CB 1.707 34.435 32.600 0.214 0.000 1.490 570 M HN 0.018 nan 8.290 nan 0.000 0.485 571 L N 2.090 123.424 121.223 0.186 0.000 2.313 571 L HA 0.482 4.400 4.340 -0.704 0.000 0.283 571 L C -1.387 175.586 176.870 0.172 0.000 1.013 571 L CA -0.919 54.020 54.840 0.164 0.000 0.816 571 L CB 1.278 43.388 42.059 0.084 0.000 1.236 571 L HN 0.523 nan 8.230 nan 0.000 0.419 572 L N 5.195 126.522 121.223 0.174 0.000 2.257 572 L HA 0.395 4.312 4.340 -0.704 0.000 0.290 572 L C -0.279 176.603 176.870 0.019 0.000 1.044 572 L CA 0.276 55.100 54.840 -0.026 0.000 0.810 572 L CB 1.113 43.154 42.059 -0.030 0.000 1.193 572 L HN 0.682 nan 8.230 nan 0.000 0.425 573 E N 5.933 126.070 120.200 -0.104 0.000 2.134 573 E HA 0.474 4.401 4.350 -0.704 0.000 0.278 573 E C -1.361 175.155 176.600 -0.140 0.000 0.959 573 E CA -0.436 55.913 56.400 -0.084 0.000 0.783 573 E CB 0.794 30.442 29.700 -0.086 0.000 1.095 573 E HN 0.711 nan 8.360 nan 0.000 0.399 574 I N 3.499 123.993 120.570 -0.127 0.000 2.478 574 I HA 0.310 4.057 4.170 -0.704 0.000 0.287 574 I C 0.696 176.576 176.117 -0.395 0.000 1.042 574 I CA -0.650 60.444 61.300 -0.343 0.000 1.067 574 I CB 2.066 39.835 38.000 -0.384 0.000 1.233 574 I HN 0.859 nan 8.210 nan 0.000 0.431 575 G N 4.148 112.683 108.800 -0.442 0.000 2.283 575 G HA2 -0.119 3.419 3.960 -0.704 0.000 0.280 575 G HA3 -0.119 3.419 3.960 -0.704 0.000 0.280 575 G C 1.034 175.981 174.900 0.077 0.000 1.029 575 G CA 0.740 45.785 45.100 -0.092 0.000 0.840 575 G HN 1.594 nan 8.290 nan 0.000 0.505 576 G N -1.993 106.803 108.800 -0.007 0.000 2.234 576 G HA2 -0.254 3.284 3.960 -0.704 0.000 0.260 576 G HA3 -0.254 3.284 3.960 -0.704 0.000 0.260 576 G C 0.548 175.412 174.900 -0.061 0.000 0.987 576 G CA 0.593 45.699 45.100 0.010 0.000 0.625 576 G HN 1.340 nan 8.290 nan 0.000 0.532 577 L N 0.680 121.809 121.223 -0.156 0.000 2.395 577 L HA 0.557 4.475 4.340 -0.704 0.000 0.269 577 L C 0.388 177.031 176.870 -0.379 0.000 1.133 577 L CA -0.304 54.328 54.840 -0.346 0.000 0.812 577 L CB 0.962 42.698 42.059 -0.539 0.000 1.125 577 L HN 0.157 nan 8.230 nan 0.000 0.452 578 E N 2.573 122.486 120.200 -0.479 0.000 2.145 578 E HA 0.327 4.255 4.350 -0.704 0.000 0.262 578 E C -1.475 174.854 176.600 -0.453 0.000 0.883 578 E CA -0.377 55.832 56.400 -0.318 0.000 0.748 578 E CB 1.379 30.981 29.700 -0.164 0.000 1.140 578 E HN 0.272 nan 8.360 nan 0.000 0.417 579 F N 2.007 121.925 119.950 -0.053 0.000 2.303 579 F HA 0.093 4.196 4.527 -0.707 0.000 0.368 579 F C 1.512 177.339 175.800 0.045 0.000 1.105 579 F CA -0.444 57.545 58.000 -0.018 0.000 1.153 579 F CB 1.051 40.021 39.000 -0.051 0.000 1.362 579 F HN 0.389 nan 8.300 nan 0.000 0.511 580 S N 1.116 116.921 115.700 0.175 0.000 2.489 580 S HA 0.249 4.297 4.470 -0.704 0.000 0.228 580 S C 0.826 175.546 174.600 0.201 0.000 0.995 580 S CA 0.246 58.541 58.200 0.157 0.000 0.934 580 S CB 0.075 63.348 63.200 0.120 0.000 0.771 580 S HN 0.476 nan 8.310 nan 0.000 0.522 581 A N 1.035 124.022 122.820 0.278 0.000 2.363 581 A HA 0.599 4.497 4.320 -0.704 0.000 0.296 581 A C -0.068 177.739 177.584 0.372 0.000 1.237 581 A CA -0.669 51.559 52.037 0.319 0.000 0.773 581 A CB 0.331 19.542 19.000 0.351 0.000 1.153 581 A HN 0.982 nan 8.150 nan 0.000 0.473 582 C N 0.698 120.168 119.300 0.283 0.000 3.235 582 C HA 0.462 4.500 4.460 -0.704 0.000 0.198 582 C C -2.840 172.281 174.990 0.217 0.000 1.527 582 C CA -1.741 57.420 59.018 0.237 0.000 1.167 582 C CB -0.369 27.546 27.740 0.292 0.000 1.938 582 C HN 0.549 nan 8.230 nan 0.000 0.593 583 P HA 0.350 nan 4.420 nan 0.000 0.268 583 P C -0.575 176.699 177.300 -0.043 0.000 1.204 583 P CA 0.925 63.963 63.100 -0.104 0.000 0.768 583 P CB 0.470 32.072 31.700 -0.164 0.000 0.842 584 F N -0.449 119.416 119.950 -0.142 0.000 2.603 584 F HA 0.804 4.910 4.527 -0.702 0.000 0.317 584 F C -0.693 175.021 175.800 -0.144 0.000 1.066 584 F CA -1.254 56.680 58.000 -0.110 0.000 0.941 584 F CB 1.515 40.322 39.000 -0.321 0.000 1.291 584 F HN 0.388 nan 8.300 nan 0.000 0.472 585 S N -0.208 115.571 115.700 0.133 0.000 2.541 585 S HA 0.885 4.933 4.470 -0.704 0.000 0.271 585 S C -0.704 173.844 174.600 -0.087 0.000 1.133 585 S CA -0.188 58.022 58.200 0.017 0.000 0.876 585 S CB 1.388 64.683 63.200 0.157 0.000 1.105 585 S HN 1.413 nan 8.310 nan 0.000 0.470 586 G N 0.348 109.037 108.800 -0.185 0.000 3.244 586 G HA2 0.755 4.293 3.960 -0.704 0.000 0.197 586 G HA3 0.755 4.293 3.960 -0.704 0.000 0.197 586 G C -1.184 173.694 174.900 -0.036 0.000 1.531 586 G CA -0.309 44.599 45.100 -0.320 0.000 0.747 586 G HN 1.088 nan 8.290 nan 0.000 0.763 587 W N -1.933 119.375 121.300 0.013 0.000 3.075 587 W HA 0.781 5.018 4.660 -0.705 0.000 0.334 587 W C -1.709 174.814 176.519 0.007 0.000 1.243 587 W CA -2.117 55.247 57.345 0.032 0.000 1.170 587 W CB 0.399 29.922 29.460 0.104 0.000 1.452 587 W HN 0.357 nan 8.180 nan 0.000 0.572 588 Y N 2.538 123.030 120.300 0.320 0.000 2.397 588 Y HA 0.240 4.368 4.550 -0.704 0.000 0.335 588 Y C 0.918 176.885 175.900 0.111 0.000 1.213 588 Y CA -0.304 57.862 58.100 0.110 0.000 1.391 588 Y CB 0.948 39.372 38.460 -0.061 0.000 1.293 588 Y HN 0.403 nan 8.280 nan 0.000 0.557 589 M N 2.423 122.178 119.600 0.259 0.000 2.264 589 M HA 0.315 4.373 4.480 -0.704 0.000 0.352 589 M C 1.210 177.513 176.300 0.005 0.000 1.173 589 M CA 0.053 55.432 55.300 0.132 0.000 1.075 589 M CB 1.193 33.849 32.600 0.093 0.000 1.621 589 M HN 0.889 nan 8.290 nan 0.000 0.457 590 G N 1.218 109.979 108.800 -0.064 0.000 2.469 590 G HA2 -0.266 3.272 3.960 -0.704 0.000 0.219 590 G HA3 -0.266 3.272 3.960 -0.704 0.000 0.219 590 G C 1.192 175.948 174.900 -0.240 0.000 1.150 590 G CA 1.616 46.592 45.100 -0.205 0.000 0.763 590 G HN 0.876 nan 8.290 nan 0.000 0.561 591 T N -0.489 113.969 114.554 -0.159 0.000 2.803 591 T HA -0.118 3.809 4.350 -0.704 0.000 0.269 591 T C 1.921 176.479 174.700 -0.236 0.000 1.052 591 T CA 1.708 63.679 62.100 -0.215 0.000 1.136 591 T CB -0.384 68.326 68.868 -0.264 0.000 0.864 591 T HN 0.524 nan 8.240 nan 0.000 0.467 592 E N 0.950 121.034 120.200 -0.192 0.000 2.070 592 E HA -0.120 3.807 4.350 -0.704 0.000 0.197 592 E C 2.129 178.501 176.600 -0.380 0.000 1.004 592 E CA 1.738 58.037 56.400 -0.167 0.000 0.805 592 E CB -0.357 29.388 29.700 0.075 0.000 0.744 592 E HN 0.628 nan 8.360 nan 0.000 0.451 593 I N -0.150 120.023 120.570 -0.662 0.000 2.429 593 I HA -0.039 3.709 4.170 -0.704 0.000 0.247 593 I C 2.560 178.154 176.117 -0.872 0.000 1.099 593 I CA 0.867 61.496 61.300 -1.118 0.000 1.422 593 I CB -0.348 36.749 38.000 -1.505 0.000 1.112 593 I HN 0.091 nan 8.210 nan 0.000 0.430 594 G N 0.551 109.041 108.800 -0.516 0.000 2.403 594 G HA2 -0.091 3.446 3.960 -0.704 0.000 0.216 594 G HA3 -0.091 3.446 3.960 -0.704 0.000 0.216 594 G C 1.616 176.469 174.900 -0.078 0.000 1.154 594 G CA 0.772 45.756 45.100 -0.193 0.000 0.784 594 G HN 0.202 nan 8.290 nan 0.000 0.538 595 V N 0.205 120.026 119.914 -0.155 0.000 2.436 595 V HA 0.073 3.771 4.120 -0.704 0.000 0.240 595 V C 2.808 178.848 176.094 -0.091 0.000 1.040 595 V CA 1.010 63.246 62.300 -0.107 0.000 1.052 595 V CB -0.248 31.481 31.823 -0.157 0.000 0.707 595 V HN 0.102 nan 8.190 nan 0.000 0.469 596 R N 0.605 121.018 120.500 -0.145 0.000 2.048 596 R HA -0.004 3.914 4.340 -0.704 0.000 0.224 596 R C 1.993 178.256 176.300 -0.062 0.000 1.163 596 R CA 1.406 57.444 56.100 -0.103 0.000 0.956 596 R CB -1.139 29.088 30.300 -0.123 0.000 0.849 596 R HN 0.455 nan 8.270 nan 0.000 0.435 597 D N 0.060 120.347 120.400 -0.187 0.000 2.144 597 D HA -0.148 4.069 4.640 -0.704 0.000 0.199 597 D C 1.825 178.182 176.300 0.095 0.000 0.984 597 D CA 1.197 55.102 54.000 -0.157 0.000 0.834 597 D CB -0.126 40.241 40.800 -0.722 0.000 0.955 597 D HN 0.190 nan 8.370 nan 0.000 0.465 598 Y N -0.318 119.913 120.300 -0.115 0.000 2.397 598 Y HA 0.072 4.199 4.550 -0.704 0.000 0.292 598 Y C 2.327 178.279 175.900 0.087 0.000 1.115 598 Y CA -0.339 57.769 58.100 0.013 0.000 1.208 598 Y CB -0.265 38.163 38.460 -0.053 0.000 1.046 598 Y HN 0.060 nan 8.280 nan 0.000 0.552 599 C N -1.300 118.112 119.300 0.188 0.000 3.188 599 C HA 0.221 4.259 4.460 -0.704 0.000 0.315 599 C C 0.235 175.275 174.990 0.083 0.000 1.285 599 C CA -0.822 58.272 59.018 0.126 0.000 1.729 599 C CB -0.346 27.445 27.740 0.085 0.000 2.257 599 C HN 0.174 nan 8.230 nan 0.000 0.645 600 D N 2.329 122.771 120.400 0.071 0.000 2.525 600 D HA -0.015 4.202 4.640 -0.704 0.000 0.235 600 D C 1.037 177.379 176.300 0.070 0.000 1.137 600 D CA 0.539 54.570 54.000 0.051 0.000 0.868 600 D CB 0.463 41.291 40.800 0.047 0.000 1.180 600 D HN 0.235 nan 8.370 nan 0.000 0.465 601 N N 0.416 119.146 118.700 0.050 0.000 2.289 601 N HA -0.140 4.178 4.740 -0.704 0.000 0.184 601 N C 1.182 176.722 175.510 0.050 0.000 1.016 601 N CA 0.784 53.866 53.050 0.052 0.000 0.872 601 N CB -0.033 38.478 38.487 0.040 0.000 0.973 601 N HN 0.383 nan 8.380 nan 0.000 0.433 602 S N -0.418 115.310 115.700 0.046 0.000 2.614 602 S HA 0.293 4.341 4.470 -0.704 0.000 0.230 602 S C 0.993 175.621 174.600 0.047 0.000 0.952 602 S CA -0.497 57.727 58.200 0.040 0.000 0.949 602 S CB 0.710 63.932 63.200 0.038 0.000 0.786 602 S HN -0.002 nan 8.310 nan 0.000 0.478 603 R N 0.341 120.885 120.500 0.074 0.000 2.647 603 R HA 0.398 4.315 4.340 -0.704 0.000 0.124 603 R C 0.692 177.034 176.300 0.069 0.000 1.294 603 R CA -0.439 55.723 56.100 0.103 0.000 1.060 603 R CB -1.049 29.374 30.300 0.205 0.000 1.282 603 R HN 0.312 nan 8.270 nan 0.000 0.430 604 Y N 1.509 121.934 120.300 0.208 0.000 2.509 604 Y HA -0.074 4.053 4.550 -0.705 0.000 0.293 604 Y C 0.624 176.601 175.900 0.128 0.000 1.133 604 Y CA 0.932 59.152 58.100 0.200 0.000 1.283 604 Y CB -0.230 38.426 38.460 0.327 0.000 1.001 604 Y HN 0.488 nan 8.280 nan 0.000 0.555 605 N N 0.738 119.581 118.700 0.237 0.000 2.688 605 N HA -0.229 4.089 4.740 -0.704 0.000 0.258 605 N C 0.198 175.793 175.510 0.142 0.000 1.016 605 N CA 0.850 53.991 53.050 0.151 0.000 0.747 605 N CB -1.372 37.175 38.487 0.101 0.000 0.895 605 N HN 0.662 nan 8.380 nan 0.000 0.543 606 I N -3.167 117.492 120.570 0.148 0.000 3.883 606 I HA 0.139 3.886 4.170 -0.704 0.000 0.326 606 I C 1.700 177.886 176.117 0.115 0.000 1.283 606 I CA -0.451 60.910 61.300 0.102 0.000 1.161 606 I CB -0.092 37.926 38.000 0.030 0.000 1.012 606 I HN 0.165 nan 8.210 nan 0.000 0.421 607 L N 1.171 122.483 121.223 0.148 0.000 1.990 607 L HA -0.202 3.716 4.340 -0.704 0.000 0.213 607 L C 2.753 179.782 176.870 0.266 0.000 1.072 607 L CA 1.852 56.811 54.840 0.197 0.000 0.755 607 L CB -0.512 41.647 42.059 0.166 0.000 0.889 607 L HN 0.379 nan 8.230 nan 0.000 0.432 608 E N -0.065 120.287 120.200 0.254 0.000 2.049 608 E HA -0.285 3.643 4.350 -0.704 0.000 0.198 608 E C 1.995 178.619 176.600 0.040 0.000 1.007 608 E CA 1.933 58.435 56.400 0.171 0.000 0.809 608 E CB -0.097 29.665 29.700 0.103 0.000 0.749 608 E HN 0.561 nan 8.360 nan 0.000 0.450 609 E N 0.093 120.308 120.200 0.025 0.000 2.070 609 E HA -0.204 3.724 4.350 -0.704 0.000 0.197 609 E C 2.186 178.753 176.600 -0.055 0.000 1.004 609 E CA 1.580 57.960 56.400 -0.034 0.000 0.805 609 E CB -0.123 29.562 29.700 -0.025 0.000 0.744 609 E HN 0.076 nan 8.360 nan 0.000 0.451 610 V N 1.123 121.057 119.914 0.033 0.000 2.358 610 V HA -0.248 3.450 4.120 -0.704 0.000 0.246 610 V C 2.281 178.403 176.094 0.047 0.000 1.047 610 V CA 1.733 64.093 62.300 0.100 0.000 1.035 610 V CB -0.749 31.229 31.823 0.258 0.000 0.658 610 V HN 0.366 nan 8.190 nan 0.000 0.452 611 A N -0.222 122.657 122.820 0.098 0.000 1.902 611 A HA -0.243 3.655 4.320 -0.704 0.000 0.217 611 A C 2.296 179.808 177.584 -0.120 0.000 1.181 611 A CA 1.986 54.075 52.037 0.087 0.000 0.623 611 A CB -0.453 18.700 19.000 0.254 0.000 0.818 611 A HN 0.524 nan 8.150 nan 0.000 0.443 612 K N -0.113 120.176 120.400 -0.185 0.000 2.020 612 K HA -0.166 3.732 4.320 -0.704 0.000 0.212 612 K C 1.919 178.300 176.600 -0.364 0.000 1.050 612 K CA 1.632 57.764 56.287 -0.257 0.000 0.929 612 K CB -0.213 32.153 32.500 -0.224 0.000 0.714 612 K HN 0.344 nan 8.250 nan 0.000 0.443 613 K N 0.318 120.407 120.400 -0.518 0.000 2.280 613 K HA -0.082 3.816 4.320 -0.704 0.000 0.202 613 K C 1.867 177.827 176.600 -1.067 0.000 1.047 613 K CA 1.092 56.790 56.287 -0.981 0.000 0.942 613 K CB -0.072 31.504 32.500 -1.540 0.000 0.739 613 K HN 0.290 nan 8.250 nan 0.000 0.457 614 M N 0.265 119.504 119.600 -0.602 0.000 2.541 614 M HA -0.038 4.019 4.480 -0.704 0.000 0.252 614 M C -0.288 175.867 176.300 -0.240 0.000 1.125 614 M CA 0.224 55.309 55.300 -0.359 0.000 1.091 614 M CB -0.136 32.391 32.600 -0.123 0.000 1.420 614 M HN 0.002 nan 8.290 nan 0.000 0.486 615 D N 1.937 122.184 120.400 -0.254 0.000 2.697 615 D HA -0.154 4.064 4.640 -0.704 0.000 0.238 615 D C -0.905 175.327 176.300 -0.115 0.000 1.152 615 D CA 0.474 54.364 54.000 -0.184 0.000 0.666 615 D CB -0.853 39.847 40.800 -0.167 0.000 1.037 615 D HN 0.279 nan 8.370 nan 0.000 0.423 616 L N -0.180 120.985 121.223 -0.097 0.000 2.454 616 L HA 0.401 4.319 4.340 -0.704 0.000 0.256 616 L C 0.961 177.772 176.870 -0.098 0.000 1.136 616 L CA -0.854 53.968 54.840 -0.031 0.000 0.804 616 L CB 0.507 42.616 42.059 0.084 0.000 1.181 616 L HN 0.013 nan 8.230 nan 0.000 0.469 617 D N 1.025 121.400 120.400 -0.042 0.000 2.374 617 D HA 0.201 4.419 4.640 -0.704 0.000 0.240 617 D C 0.297 176.478 176.300 -0.198 0.000 1.229 617 D CA 0.186 54.134 54.000 -0.086 0.000 0.895 617 D CB 0.744 41.540 40.800 -0.007 0.000 1.046 617 D HN 0.338 nan 8.370 nan 0.000 0.498 618 M N 2.703 122.031 119.600 -0.453 0.000 2.453 618 M HA 0.179 4.237 4.480 -0.704 0.000 0.239 618 M C 1.509 177.558 176.300 -0.417 0.000 1.151 618 M CA -0.112 54.612 55.300 -0.960 0.000 0.989 618 M CB 0.489 32.344 32.600 -1.241 0.000 1.548 618 M HN 0.212 nan 8.290 nan 0.000 0.479 619 R N 1.696 122.090 120.500 -0.176 0.000 2.193 619 R HA 0.013 3.931 4.340 -0.704 0.000 0.213 619 R C 0.025 176.349 176.300 0.039 0.000 1.055 619 R CA 0.789 56.852 56.100 -0.062 0.000 0.995 619 R CB -0.011 30.260 30.300 -0.048 0.000 0.893 619 R HN 0.375 nan 8.270 nan 0.000 0.459 620 K N -0.527 119.942 120.400 0.115 0.000 2.468 620 K HA 0.242 4.140 4.320 -0.704 0.000 0.252 620 K C 0.440 177.216 176.600 0.292 0.000 0.932 620 K CA -0.516 55.871 56.287 0.166 0.000 0.794 620 K CB 1.830 34.393 32.500 0.105 0.000 1.241 620 K HN -0.184 nan 8.250 nan 0.000 0.428 621 T N -1.816 112.869 114.554 0.219 0.000 2.788 621 T HA -0.210 3.717 4.350 -0.704 0.000 0.268 621 T C 1.765 176.505 174.700 0.067 0.000 1.044 621 T CA 1.706 63.884 62.100 0.131 0.000 1.139 621 T CB -0.548 68.344 68.868 0.040 0.000 0.867 621 T HN 0.629 nan 8.240 nan 0.000 0.454 622 S N 2.000 117.747 115.700 0.079 0.000 2.547 622 S HA -0.036 4.012 4.470 -0.704 0.000 0.235 622 S C 2.092 176.734 174.600 0.071 0.000 0.980 622 S CA 0.725 58.957 58.200 0.052 0.000 0.941 622 S CB -0.838 62.389 63.200 0.045 0.000 0.763 622 S HN 0.785 nan 8.310 nan 0.000 0.532 623 S N 1.873 117.650 115.700 0.127 0.000 2.561 623 S HA 0.180 4.228 4.470 -0.704 0.000 0.225 623 S C 0.972 175.646 174.600 0.123 0.000 0.977 623 S CA 0.199 58.483 58.200 0.142 0.000 0.926 623 S CB -1.026 62.300 63.200 0.209 0.000 0.769 623 S HN 0.619 nan 8.310 nan 0.000 0.533 624 L N 0.760 122.016 121.223 0.055 0.000 3.737 624 L HA -0.182 3.735 4.340 -0.704 0.000 0.418 624 L C 1.663 178.522 176.870 -0.018 0.000 1.216 624 L CA 0.717 55.532 54.840 -0.042 0.000 0.915 624 L CB -2.536 39.513 42.059 -0.016 0.000 1.834 624 L HN 0.737 nan 8.230 nan 0.000 0.943 625 W N 0.025 121.339 121.300 0.023 0.000 2.363 625 W HA -0.147 4.090 4.660 -0.704 0.000 0.296 625 W C 1.750 178.291 176.519 0.036 0.000 1.212 625 W CA 1.279 58.639 57.345 0.026 0.000 1.260 625 W CB -0.725 28.742 29.460 0.011 0.000 1.131 625 W HN 0.271 nan 8.180 nan 0.000 0.530 626 K N 1.053 120.982 120.400 -0.785 0.000 2.057 626 K HA -0.179 3.719 4.320 -0.704 0.000 0.207 626 K C 1.516 177.986 176.600 -0.217 0.000 1.049 626 K CA 2.434 58.337 56.287 -0.640 0.000 0.931 626 K CB -0.353 31.618 32.500 -0.883 0.000 0.714 626 K HN 0.062 nan 8.250 nan 0.000 0.440 627 D N 0.467 120.760 120.400 -0.178 0.000 2.144 627 D HA -0.133 4.085 4.640 -0.704 0.000 0.200 627 D C 1.989 178.298 176.300 0.016 0.000 0.978 627 D CA 0.997 54.956 54.000 -0.068 0.000 0.833 627 D CB 0.033 40.796 40.800 -0.062 0.000 0.961 627 D HN 0.219 nan 8.370 nan 0.000 0.470 628 Q N 0.311 120.146 119.800 0.057 0.000 2.046 628 Q HA -0.054 3.864 4.340 -0.704 0.000 0.200 628 Q C 2.355 178.454 176.000 0.165 0.000 0.975 628 Q CA 1.286 57.161 55.803 0.121 0.000 0.836 628 Q CB -0.207 28.622 28.738 0.151 0.000 0.896 628 Q HN 0.295 nan 8.270 nan 0.000 0.428 629 A N 1.094 124.025 122.820 0.185 0.000 1.933 629 A HA -0.187 3.711 4.320 -0.704 0.000 0.218 629 A C 2.091 179.797 177.584 0.203 0.000 1.175 629 A CA 1.182 53.361 52.037 0.236 0.000 0.628 629 A CB -0.658 18.500 19.000 0.264 0.000 0.814 629 A HN 0.332 nan 8.150 nan 0.000 0.444 630 L N 0.022 121.317 121.223 0.120 0.000 2.012 630 L HA -0.141 3.776 4.340 -0.704 0.000 0.210 630 L C 2.399 179.328 176.870 0.098 0.000 1.073 630 L CA 2.064 56.956 54.840 0.088 0.000 0.748 630 L CB -0.489 41.579 42.059 0.015 0.000 0.891 630 L HN 0.167 nan 8.230 nan 0.000 0.431 631 V N -0.188 119.784 119.914 0.097 0.000 2.343 631 V HA -0.238 3.460 4.120 -0.704 0.000 0.247 631 V C 2.625 178.797 176.094 0.129 0.000 1.051 631 V CA 1.842 64.201 62.300 0.098 0.000 1.036 631 V CB -0.773 31.108 31.823 0.097 0.000 0.654 631 V HN 0.473 nan 8.190 nan 0.000 0.451 632 E N -0.048 120.273 120.200 0.202 0.000 2.106 632 E HA -0.117 3.811 4.350 -0.704 0.000 0.192 632 E C 2.175 178.899 176.600 0.207 0.000 0.984 632 E CA 1.148 57.718 56.400 0.283 0.000 0.806 632 E CB -0.276 29.680 29.700 0.427 0.000 0.750 632 E HN 0.577 nan 8.360 nan 0.000 0.458 633 I N 1.777 122.493 120.570 0.243 0.000 2.286 633 I HA -0.264 3.484 4.170 -0.704 0.000 0.248 633 I C 2.094 178.293 176.117 0.136 0.000 1.115 633 I CA 0.890 62.354 61.300 0.274 0.000 1.392 633 I CB -0.247 37.954 38.000 0.336 0.000 1.065 633 I HN 0.064 nan 8.210 nan 0.000 0.418 634 N N 0.662 119.411 118.700 0.083 0.000 2.270 634 N HA -0.048 4.270 4.740 -0.704 0.000 0.181 634 N C 1.994 177.492 175.510 -0.020 0.000 1.016 634 N CA 1.139 54.200 53.050 0.018 0.000 0.870 634 N CB 0.055 38.548 38.487 0.009 0.000 0.979 634 N HN 0.340 nan 8.380 nan 0.000 0.431 635 I N 1.444 121.986 120.570 -0.046 0.000 2.226 635 I HA -0.242 3.506 4.170 -0.704 0.000 0.245 635 I C 2.414 178.394 176.117 -0.228 0.000 1.100 635 I CA 0.887 62.098 61.300 -0.149 0.000 1.374 635 I CB -0.173 37.682 38.000 -0.242 0.000 1.057 635 I HN 0.054 nan 8.210 nan 0.000 0.413 636 A N 0.098 122.737 122.820 -0.303 0.000 1.902 636 A HA -0.153 3.745 4.320 -0.704 0.000 0.217 636 A C 2.418 179.988 177.584 -0.024 0.000 1.181 636 A CA 1.693 53.543 52.037 -0.312 0.000 0.623 636 A CB -0.945 17.663 19.000 -0.654 0.000 0.818 636 A HN 0.236 nan 8.150 nan 0.000 0.443 637 V N 0.115 120.036 119.914 0.012 0.000 2.255 637 V HA -0.286 3.412 4.120 -0.704 0.000 0.247 637 V C 2.600 178.713 176.094 0.032 0.000 1.051 637 V CA 2.140 64.467 62.300 0.044 0.000 1.018 637 V CB -0.805 30.962 31.823 -0.093 0.000 0.641 637 V HN 0.583 nan 8.190 nan 0.000 0.445 638 L N -1.247 119.960 121.223 -0.027 0.000 2.046 638 L HA -0.234 3.684 4.340 -0.704 0.000 0.208 638 L C 2.510 179.419 176.870 0.066 0.000 1.077 638 L CA 2.220 57.055 54.840 -0.008 0.000 0.747 638 L CB -0.741 41.308 42.059 -0.016 0.000 0.896 638 L HN 0.476 nan 8.230 nan 0.000 0.432 639 Y N 0.391 120.647 120.300 -0.073 0.000 2.181 639 Y HA -0.254 3.875 4.550 -0.703 0.000 0.288 639 Y C 2.726 178.615 175.900 -0.017 0.000 1.146 639 Y CA 1.737 59.787 58.100 -0.084 0.000 1.164 639 Y CB -0.297 38.046 38.460 -0.194 0.000 0.982 639 Y HN 0.053 nan 8.280 nan 0.000 0.515 640 S N 0.349 116.010 115.700 -0.065 0.000 2.359 640 S HA -0.176 3.872 4.470 -0.704 0.000 0.224 640 S C 1.757 176.331 174.600 -0.044 0.000 1.035 640 S CA 1.635 59.779 58.200 -0.093 0.000 1.018 640 S CB -0.759 62.511 63.200 0.116 0.000 0.876 640 S HN 0.457 nan 8.310 nan 0.000 0.448 641 F N 1.919 121.805 119.950 -0.106 0.000 2.102 641 F HA -0.093 4.011 4.527 -0.704 0.000 0.298 641 F C 2.683 178.420 175.800 -0.106 0.000 1.105 641 F CA 1.123 59.080 58.000 -0.071 0.000 1.239 641 F CB -0.748 38.235 39.000 -0.029 0.000 0.991 641 F HN 0.206 nan 8.300 nan 0.000 0.474 642 Q N -0.665 119.171 119.800 0.060 0.000 2.096 642 Q HA -0.175 3.743 4.340 -0.704 0.000 0.204 642 Q C 2.338 178.262 176.000 -0.128 0.000 0.982 642 Q CA 1.933 57.714 55.803 -0.037 0.000 0.850 642 Q CB -0.400 28.313 28.738 -0.041 0.000 0.901 642 Q HN 0.264 nan 8.270 nan 0.000 0.422 643 S N 0.843 116.389 115.700 -0.257 0.000 2.406 643 S HA -0.090 3.958 4.470 -0.704 0.000 0.228 643 S C 0.889 175.376 174.600 -0.188 0.000 1.020 643 S CA 0.979 59.002 58.200 -0.294 0.000 0.965 643 S CB -0.012 62.859 63.200 -0.549 0.000 0.798 643 S HN 0.310 nan 8.310 nan 0.000 0.488 644 D N 0.949 121.245 120.400 -0.173 0.000 2.328 644 D HA 0.135 4.352 4.640 -0.704 0.000 0.226 644 D C 0.008 176.241 176.300 -0.111 0.000 1.066 644 D CA 0.142 54.058 54.000 -0.141 0.000 0.861 644 D CB -0.140 40.556 40.800 -0.173 0.000 0.912 644 D HN 0.283 nan 8.370 nan 0.000 0.521 645 K N -0.588 119.756 120.400 -0.093 0.000 3.148 645 K HA -0.148 3.750 4.320 -0.704 0.000 0.267 645 K C -0.754 175.813 176.600 -0.055 0.000 0.996 645 K CA 0.136 56.382 56.287 -0.068 0.000 0.737 645 K CB -1.586 30.875 32.500 -0.065 0.000 1.308 645 K HN 0.020 nan 8.250 nan 0.000 0.470 646 V N 1.327 121.219 119.914 -0.038 0.000 2.370 646 V HA 0.130 3.828 4.120 -0.704 0.000 0.283 646 V C 0.794 176.970 176.094 0.137 0.000 1.023 646 V CA -0.736 61.572 62.300 0.013 0.000 0.857 646 V CB 1.782 33.525 31.823 -0.133 0.000 0.985 646 V HN 0.285 nan 8.190 nan 0.000 0.443 647 T N 6.606 121.199 114.554 0.066 0.000 2.905 647 T HA 0.333 4.261 4.350 -0.704 0.000 0.299 647 T C -0.236 174.548 174.700 0.140 0.000 1.024 647 T CA 0.870 62.946 62.100 -0.042 0.000 1.151 647 T CB 0.086 68.778 68.868 -0.293 0.000 0.987 647 T HN 0.566 nan 8.240 nan 0.000 0.535 648 I N 2.469 123.063 120.570 0.040 0.000 2.841 648 I HA 0.601 4.349 4.170 -0.704 0.000 0.298 648 I C -1.408 174.738 176.117 0.048 0.000 1.304 648 I CA -1.008 60.340 61.300 0.080 0.000 1.019 648 I CB 1.989 39.956 38.000 -0.055 0.000 1.282 648 I HN 0.441 nan 8.210 nan 0.000 0.432 649 V N 5.517 125.522 119.914 0.152 0.000 2.604 649 V HA 0.467 4.165 4.120 -0.704 0.000 0.305 649 V C -1.003 175.141 176.094 0.084 0.000 1.043 649 V CA -0.291 62.093 62.300 0.140 0.000 0.888 649 V CB 2.125 34.118 31.823 0.284 0.000 0.995 649 V HN 0.871 nan 8.190 nan 0.000 0.429 650 D N 4.003 124.429 120.400 0.044 0.000 2.344 650 D HA 0.155 4.372 4.640 -0.704 0.000 0.244 650 D C 1.319 177.614 176.300 -0.008 0.000 1.134 650 D CA 0.142 54.148 54.000 0.011 0.000 0.930 650 D CB 0.496 41.274 40.800 -0.036 0.000 1.175 650 D HN 0.740 nan 8.370 nan 0.000 0.437 651 H N 0.338 119.340 119.070 -0.114 0.000 2.456 651 H HA -0.163 3.970 4.556 -0.704 0.000 0.296 651 H C 0.909 176.133 175.328 -0.173 0.000 1.079 651 H CA 1.348 57.294 56.048 -0.171 0.000 1.322 651 H CB -0.513 29.097 29.762 -0.253 0.000 1.388 651 H HN 0.536 nan 8.280 nan 0.000 0.538 652 H N 0.834 119.723 119.070 -0.302 0.000 2.307 652 H HA -0.081 4.053 4.556 -0.704 0.000 0.303 652 H C 2.568 177.879 175.328 -0.027 0.000 1.073 652 H CA 1.432 57.393 56.048 -0.146 0.000 1.338 652 H CB -0.279 29.365 29.762 -0.197 0.000 1.389 652 H HN 0.420 nan 8.280 nan 0.000 0.503 653 S N 0.767 116.525 115.700 0.096 0.000 2.359 653 S HA -0.155 3.893 4.470 -0.704 0.000 0.224 653 S C 2.427 177.098 174.600 0.117 0.000 1.035 653 S CA 1.356 59.612 58.200 0.093 0.000 1.018 653 S CB -0.321 62.923 63.200 0.073 0.000 0.876 653 S HN 0.462 nan 8.310 nan 0.000 0.448 654 A N 0.806 123.696 122.820 0.117 0.000 1.898 654 A HA -0.035 3.863 4.320 -0.704 0.000 0.216 654 A C 2.503 180.188 177.584 0.168 0.000 1.181 654 A CA 2.244 54.371 52.037 0.149 0.000 0.620 654 A CB -1.534 17.545 19.000 0.133 0.000 0.819 654 A HN 0.808 nan 8.150 nan 0.000 0.442 655 T N -2.260 112.379 114.554 0.141 0.000 2.857 655 T HA -0.092 3.836 4.350 -0.704 0.000 0.266 655 T C 1.740 176.573 174.700 0.221 0.000 1.048 655 T CA 1.280 63.486 62.100 0.177 0.000 1.139 655 T CB -0.290 68.651 68.868 0.121 0.000 0.874 655 T HN 0.595 nan 8.240 nan 0.000 0.455 656 E N 1.707 122.010 120.200 0.173 0.000 2.058 656 E HA -0.217 3.711 4.350 -0.704 0.000 0.194 656 E C 2.447 179.136 176.600 0.149 0.000 0.997 656 E CA 1.684 58.173 56.400 0.147 0.000 0.801 656 E CB -0.252 29.516 29.700 0.114 0.000 0.746 656 E HN 0.717 nan 8.360 nan 0.000 0.450 657 S N 0.045 115.843 115.700 0.163 0.000 2.370 657 S HA -0.212 3.835 4.470 -0.704 0.000 0.226 657 S C 1.962 176.681 174.600 0.199 0.000 1.033 657 S CA 1.186 59.483 58.200 0.161 0.000 1.011 657 S CB -0.781 62.519 63.200 0.167 0.000 0.852 657 S HN 0.430 nan 8.310 nan 0.000 0.457 658 F N 2.344 122.363 119.950 0.115 0.000 2.134 658 F HA 0.039 4.143 4.527 -0.704 0.000 0.299 658 F C 2.026 177.921 175.800 0.159 0.000 1.097 658 F CA 0.970 59.057 58.000 0.145 0.000 1.264 658 F CB -0.324 38.744 39.000 0.113 0.000 1.001 658 F HN 0.126 nan 8.300 nan 0.000 0.479 659 I N 0.718 121.368 120.570 0.132 0.000 2.163 659 I HA -0.308 3.439 4.170 -0.704 0.000 0.243 659 I C 2.434 178.528 176.117 -0.037 0.000 1.085 659 I CA 1.465 62.784 61.300 0.032 0.000 1.347 659 I CB -1.420 36.649 38.000 0.115 0.000 1.044 659 I HN 0.205 nan 8.210 nan 0.000 0.408 660 K N -0.153 120.258 120.400 0.018 0.000 2.032 660 K HA -0.276 3.621 4.320 -0.704 0.000 0.209 660 K C 2.339 178.937 176.600 -0.003 0.000 1.048 660 K CA 1.744 58.041 56.287 0.016 0.000 0.927 660 K CB -0.232 32.298 32.500 0.050 0.000 0.712 660 K HN 0.296 nan 8.250 nan 0.000 0.441 661 H N 0.309 119.305 119.070 -0.122 0.000 2.352 661 H HA -0.080 4.054 4.556 -0.703 0.000 0.299 661 H C 1.993 177.197 175.328 -0.208 0.000 1.097 661 H CA 2.206 58.162 56.048 -0.154 0.000 1.311 661 H CB -0.066 29.588 29.762 -0.179 0.000 1.377 661 H HN 0.140 nan 8.280 nan 0.000 0.504 662 M N 0.014 119.347 119.600 -0.445 0.000 2.080 662 M HA -0.187 3.871 4.480 -0.704 0.000 0.260 662 M C 2.123 178.386 176.300 -0.063 0.000 1.068 662 M CA 2.157 57.262 55.300 -0.325 0.000 1.109 662 M CB -0.084 32.363 32.600 -0.255 0.000 1.342 662 M HN 0.465 nan 8.290 nan 0.000 0.405 663 E N -0.147 120.009 120.200 -0.074 0.000 2.077 663 E HA -0.190 3.738 4.350 -0.704 0.000 0.193 663 E C 1.685 178.279 176.600 -0.010 0.000 0.989 663 E CA 1.123 57.512 56.400 -0.018 0.000 0.800 663 E CB -0.250 29.430 29.700 -0.033 0.000 0.746 663 E HN 0.507 nan 8.360 nan 0.000 0.452 664 N N 1.011 119.677 118.700 -0.058 0.000 2.069 664 N HA -0.171 4.146 4.740 -0.704 0.000 0.191 664 N C 1.674 177.130 175.510 -0.091 0.000 1.031 664 N CA 1.033 54.052 53.050 -0.052 0.000 0.852 664 N CB -0.192 38.282 38.487 -0.022 0.000 1.018 664 N HN 0.185 nan 8.380 nan 0.000 0.423 665 E N 0.041 120.110 120.200 -0.218 0.000 2.072 665 E HA -0.100 3.828 4.350 -0.704 0.000 0.191 665 E C 1.968 178.439 176.600 -0.215 0.000 0.985 665 E CA 0.600 56.831 56.400 -0.282 0.000 0.801 665 E CB -0.427 28.968 29.700 -0.507 0.000 0.750 665 E HN 0.484 nan 8.360 nan 0.000 0.452 666 Y N 1.275 121.485 120.300 -0.149 0.000 2.165 666 Y HA -0.216 3.912 4.550 -0.704 0.000 0.286 666 Y C 2.734 178.591 175.900 -0.071 0.000 1.155 666 Y CA 1.963 60.012 58.100 -0.085 0.000 1.164 666 Y CB -0.174 38.244 38.460 -0.070 0.000 0.978 666 Y HN -0.001 nan 8.280 nan 0.000 0.513 667 R N 0.019 120.559 120.500 0.068 0.000 2.066 667 R HA -0.168 3.750 4.340 -0.704 0.000 0.232 667 R C 2.235 178.527 176.300 -0.014 0.000 1.131 667 R CA 1.976 58.088 56.100 0.021 0.000 0.955 667 R CB -0.755 29.551 30.300 0.010 0.000 0.851 667 R HN 0.548 nan 8.270 nan 0.000 0.432 668 C N -1.690 117.591 119.300 -0.032 0.000 2.735 668 C HA 0.421 4.458 4.460 -0.704 0.000 0.271 668 C C 2.208 177.167 174.990 -0.052 0.000 1.281 668 C CA -0.307 58.692 59.018 -0.031 0.000 1.719 668 C CB -0.209 27.527 27.740 -0.006 0.000 2.024 668 C HN 0.524 nan 8.230 nan 0.000 0.566 669 R N -0.120 120.324 120.500 -0.093 0.000 2.507 669 R HA 0.340 4.258 4.340 -0.704 0.000 0.230 669 R C 1.581 177.795 176.300 -0.143 0.000 0.897 669 R CA 0.981 57.011 56.100 -0.117 0.000 1.006 669 R CB 0.517 30.723 30.300 -0.157 0.000 1.341 669 R HN 0.608 nan 8.270 nan 0.000 0.604 670 G N -0.201 108.499 108.800 -0.166 0.000 2.176 670 G HA2 -0.129 3.409 3.960 -0.704 0.000 0.232 670 G HA3 -0.129 3.409 3.960 -0.704 0.000 0.232 670 G C 0.148 174.847 174.900 -0.334 0.000 0.986 670 G CA -0.051 44.948 45.100 -0.167 0.000 0.643 670 G HN 0.811 nan 8.290 nan 0.000 0.522 671 G N -2.257 106.170 108.800 -0.622 0.000 2.324 671 G HA2 0.540 4.078 3.960 -0.704 0.000 0.293 671 G HA3 0.540 4.078 3.960 -0.704 0.000 0.293 671 G C -0.996 173.484 174.900 -0.700 0.000 1.297 671 G CA 0.411 44.863 45.100 -1.081 0.000 0.853 671 G HN 1.837 nan 8.290 nan 0.000 0.535 672 C N 2.116 121.125 119.300 -0.486 0.000 2.887 672 C HA 0.681 4.719 4.460 -0.704 0.000 0.379 672 C C -2.568 172.334 174.990 -0.147 0.000 1.064 672 C CA -1.155 57.718 59.018 -0.242 0.000 1.282 672 C CB 0.877 28.491 27.740 -0.211 0.000 1.749 672 C HN 0.687 nan 8.230 nan 0.000 0.489 673 P HA 0.429 nan 4.420 nan 0.000 0.271 673 P C -0.673 176.527 177.300 -0.166 0.000 1.216 673 P CA 0.518 63.242 63.100 -0.628 0.000 0.771 673 P CB 1.148 32.282 31.700 -0.943 0.000 0.864 674 A N 2.240 125.033 122.820 -0.045 0.000 2.459 674 A HA 0.400 4.298 4.320 -0.704 0.000 0.296 674 A C -1.060 176.588 177.584 0.107 0.000 1.039 674 A CA -0.547 51.560 52.037 0.117 0.000 0.698 674 A CB 1.191 20.386 19.000 0.324 0.000 1.261 674 A HN 0.445 nan 8.150 nan 0.000 0.405 675 D N 2.095 122.548 120.400 0.088 0.000 2.428 675 D HA 0.124 4.341 4.640 -0.704 0.000 0.221 675 D C 0.799 177.239 176.300 0.234 0.000 1.123 675 D CA -0.438 53.648 54.000 0.144 0.000 0.869 675 D CB 0.303 41.143 40.800 0.067 0.000 1.032 675 D HN 0.604 nan 8.370 nan 0.000 0.506 676 W N 3.969 125.316 121.300 0.077 0.000 2.338 676 W HA -0.249 3.989 4.660 -0.703 0.000 0.304 676 W C 1.688 178.249 176.519 0.070 0.000 1.212 676 W CA 1.061 58.440 57.345 0.057 0.000 1.264 676 W CB 0.073 29.546 29.460 0.021 0.000 1.142 676 W HN 0.299 nan 8.180 nan 0.000 0.512 677 V N -0.442 119.775 119.914 0.505 0.000 2.453 677 V HA -0.322 3.376 4.120 -0.704 0.000 0.252 677 V C 1.540 177.759 176.094 0.209 0.000 1.068 677 V CA 2.095 64.633 62.300 0.397 0.000 1.070 677 V CB -0.931 31.127 31.823 0.392 0.000 0.664 677 V HN 0.315 nan 8.190 nan 0.000 0.461 678 W N -1.463 119.837 121.300 0.001 0.000 2.704 678 W HA 0.233 4.470 4.660 -0.705 0.000 0.266 678 W C 2.157 178.585 176.519 -0.152 0.000 1.266 678 W CA 0.007 57.321 57.345 -0.051 0.000 1.377 678 W CB 0.004 29.455 29.460 -0.016 0.000 1.082 678 W HN 0.079 nan 8.180 nan 0.000 0.608 679 I N -0.247 120.307 120.570 -0.028 0.000 2.406 679 I HA -0.059 3.688 4.170 -0.704 0.000 0.249 679 I C 0.619 176.543 176.117 -0.322 0.000 1.122 679 I CA 0.758 61.915 61.300 -0.238 0.000 1.431 679 I CB -1.414 36.361 38.000 -0.374 0.000 1.087 679 I HN -0.430 nan 8.210 nan 0.000 0.424 680 V N 4.041 123.673 119.914 -0.470 0.000 2.521 680 V HA 0.075 3.773 4.120 -0.704 0.000 0.286 680 V C -1.886 174.031 176.094 -0.295 0.000 1.034 680 V CA -0.991 61.010 62.300 -0.498 0.000 1.045 680 V CB 0.189 31.443 31.823 -0.948 0.000 0.974 680 V HN 0.121 nan 8.190 nan 0.000 0.480 681 P HA 0.155 nan 4.420 nan 0.000 0.270 681 P C -1.935 175.239 177.300 -0.211 0.000 1.223 681 P CA -1.165 61.811 63.100 -0.206 0.000 0.785 681 P CB 0.083 31.660 31.700 -0.205 0.000 0.923 682 P HA 0.034 nan 4.420 nan 0.000 0.245 682 P C -0.013 177.177 177.300 -0.182 0.000 1.212 682 P CA 1.013 64.000 63.100 -0.188 0.000 0.774 682 P CB 0.064 31.647 31.700 -0.196 0.000 0.999 683 M N -4.429 115.021 119.600 -0.249 0.000 2.619 683 M HA 0.549 4.607 4.480 -0.704 0.000 0.297 683 M C -0.177 175.998 176.300 -0.210 0.000 1.229 683 M CA -0.641 54.526 55.300 -0.222 0.000 0.860 683 M CB 1.985 34.431 32.600 -0.256 0.000 1.741 683 M HN -0.375 nan 8.290 nan 0.000 0.462 684 S N 0.518 116.153 115.700 -0.108 0.000 3.533 684 S HA -0.183 3.865 4.470 -0.704 0.000 0.347 684 S C 1.111 175.685 174.600 -0.044 0.000 1.101 684 S CA 0.863 59.042 58.200 -0.035 0.000 1.009 684 S CB -1.964 61.286 63.200 0.085 0.000 0.916 684 S HN 1.186 nan 8.310 nan 0.000 0.496 685 G N 2.088 110.838 108.800 -0.083 0.000 2.574 685 G HA2 -0.338 3.200 3.960 -0.704 0.000 0.220 685 G HA3 -0.338 3.200 3.960 -0.704 0.000 0.220 685 G C 1.446 176.252 174.900 -0.157 0.000 1.173 685 G CA 1.605 46.675 45.100 -0.051 0.000 0.772 685 G HN 1.250 nan 8.290 nan 0.000 0.585 686 S N 0.596 115.944 115.700 -0.587 0.000 2.522 686 S HA 0.060 4.108 4.470 -0.704 0.000 0.227 686 S C 2.130 176.723 174.600 -0.010 0.000 0.986 686 S CA 0.856 58.569 58.200 -0.812 0.000 0.929 686 S CB -0.328 62.151 63.200 -1.203 0.000 0.769 686 S HN 0.757 nan 8.310 nan 0.000 0.529 687 I N 0.860 121.447 120.570 0.030 0.000 3.793 687 I HA 0.229 3.977 4.170 -0.704 0.000 0.315 687 I C 0.521 176.777 176.117 0.230 0.000 1.275 687 I CA -0.188 61.200 61.300 0.145 0.000 1.214 687 I CB -0.585 37.490 38.000 0.126 0.000 1.018 687 I HN 0.211 nan 8.210 nan 0.000 0.439 688 T N -1.531 113.155 114.554 0.220 0.000 2.902 688 T HA 0.459 4.387 4.350 -0.704 0.000 0.283 688 T C -1.601 173.284 174.700 0.308 0.000 1.009 688 T CA -1.908 60.335 62.100 0.238 0.000 1.051 688 T CB 1.610 70.568 68.868 0.151 0.000 0.999 688 T HN -0.092 nan 8.240 nan 0.000 0.474 689 P HA -0.045 nan 4.420 nan 0.000 0.221 689 P C 1.812 179.321 177.300 0.349 0.000 1.150 689 P CA 0.790 64.085 63.100 0.325 0.000 0.800 689 P CB -0.379 31.452 31.700 0.218 0.000 0.787 690 V N -3.691 116.372 119.914 0.248 0.000 2.626 690 V HA -0.189 3.508 4.120 -0.704 0.000 0.252 690 V C 2.323 178.494 176.094 0.128 0.000 1.067 690 V CA 1.173 63.577 62.300 0.174 0.000 1.081 690 V CB -2.231 29.615 31.823 0.040 0.000 0.686 690 V HN -0.118 nan 8.190 nan 0.000 0.468 691 F N 1.873 121.811 119.950 -0.020 0.000 2.161 691 F HA -0.184 3.921 4.527 -0.704 0.000 0.300 691 F C 2.460 178.404 175.800 0.240 0.000 1.089 691 F CA 2.286 60.297 58.000 0.019 0.000 1.282 691 F CB -0.312 38.593 39.000 -0.158 0.000 1.010 691 F HN 0.283 nan 8.300 nan 0.000 0.485 692 H N -1.246 118.158 119.070 0.556 0.000 2.539 692 H HA 0.094 4.227 4.556 -0.704 0.000 0.267 692 H C 0.387 175.972 175.328 0.430 0.000 0.982 692 H CA 0.262 56.600 56.048 0.484 0.000 1.146 692 H CB -0.098 29.913 29.762 0.414 0.000 1.382 692 H HN 0.245 nan 8.280 nan 0.000 0.577 693 Q N 2.114 122.200 119.800 0.477 0.000 2.331 693 Q HA 0.127 4.045 4.340 -0.704 0.000 0.257 693 Q C -0.590 175.657 176.000 0.411 0.000 0.957 693 Q CA -0.359 55.669 55.803 0.375 0.000 0.923 693 Q CB 0.659 29.583 28.738 0.309 0.000 1.212 693 Q HN 0.225 nan 8.270 nan 0.000 0.443 694 E N 3.848 124.225 120.200 0.296 0.000 2.384 694 E HA 0.169 4.096 4.350 -0.704 0.000 0.266 694 E C -0.504 176.236 176.600 0.233 0.000 1.012 694 E CA 0.463 56.999 56.400 0.228 0.000 0.901 694 E CB 0.696 30.497 29.700 0.169 0.000 0.967 694 E HN 0.598 nan 8.360 nan 0.000 0.435 695 M N 2.736 122.491 119.600 0.259 0.000 2.501 695 M HA 0.400 4.458 4.480 -0.704 0.000 0.293 695 M C -1.045 175.389 176.300 0.223 0.000 1.192 695 M CA -0.679 54.789 55.300 0.280 0.000 0.886 695 M CB 1.791 34.610 32.600 0.366 0.000 1.710 695 M HN 0.238 nan 8.290 nan 0.000 0.457 696 L N 1.947 123.313 121.223 0.238 0.000 2.322 696 L HA 0.519 4.437 4.340 -0.704 0.000 0.281 696 L C -0.538 176.428 176.870 0.160 0.000 1.014 696 L CA -0.728 54.253 54.840 0.235 0.000 0.815 696 L CB 1.598 43.861 42.059 0.342 0.000 1.247 696 L HN 0.606 nan 8.230 nan 0.000 0.421 697 N N 2.917 121.705 118.700 0.146 0.000 2.424 697 N HA 0.523 4.841 4.740 -0.704 0.000 0.271 697 N C -1.477 174.125 175.510 0.152 0.000 0.985 697 N CA -0.206 52.866 53.050 0.036 0.000 0.921 697 N CB 0.802 39.325 38.487 0.061 0.000 1.149 697 N HN 0.408 nan 8.380 nan 0.000 0.492 698 Y N -0.069 120.265 120.300 0.056 0.000 2.670 698 Y HA 0.502 4.630 4.550 -0.703 0.000 0.334 698 Y C -0.671 175.246 175.900 0.029 0.000 1.185 698 Y CA -1.352 56.777 58.100 0.049 0.000 1.053 698 Y CB 1.009 39.513 38.460 0.074 0.000 1.298 698 Y HN 0.317 nan 8.280 nan 0.000 0.459 699 R N 2.398 123.028 120.500 0.217 0.000 2.229 699 R HA 0.681 4.599 4.340 -0.704 0.000 0.332 699 R C -1.852 174.530 176.300 0.137 0.000 0.989 699 R CA -0.413 55.749 56.100 0.103 0.000 0.842 699 R CB 0.574 30.910 30.300 0.061 0.000 1.119 699 R HN 0.877 nan 8.270 nan 0.000 0.456 700 L N 3.597 124.872 121.223 0.087 0.000 2.334 700 L HA 0.499 4.417 4.340 -0.704 0.000 0.276 700 L C 0.244 177.129 176.870 0.024 0.000 1.014 700 L CA -0.991 53.897 54.840 0.080 0.000 0.815 700 L CB 2.224 44.333 42.059 0.083 0.000 1.268 700 L HN 0.753 nan 8.230 nan 0.000 0.428 701 T N -0.570 114.005 114.554 0.034 0.000 2.925 701 T HA 0.571 4.498 4.350 -0.704 0.000 0.285 701 T C -2.596 172.137 174.700 0.056 0.000 1.021 701 T CA -2.201 59.907 62.100 0.012 0.000 1.042 701 T CB 1.577 70.454 68.868 0.017 0.000 1.037 701 T HN 0.198 nan 8.240 nan 0.000 0.481 702 P HA 0.278 nan 4.420 nan 0.000 0.268 702 P C -0.559 176.643 177.300 -0.164 0.000 1.208 702 P CA -0.163 62.879 63.100 -0.096 0.000 0.777 702 P CB 0.456 32.080 31.700 -0.127 0.000 0.875 703 S N 0.435 115.987 115.700 -0.247 0.000 2.579 703 S HA 0.663 4.711 4.470 -0.704 0.000 0.272 703 S C -1.232 173.124 174.600 -0.407 0.000 1.141 703 S CA -0.794 57.248 58.200 -0.263 0.000 0.843 703 S CB 0.681 63.808 63.200 -0.123 0.000 1.122 703 S HN 0.064 nan 8.310 nan 0.000 0.468 704 F N 1.557 121.428 119.950 -0.131 0.000 2.404 704 F HA 0.621 4.725 4.527 -0.705 0.000 0.345 704 F C 0.932 176.616 175.800 -0.192 0.000 1.110 704 F CA -0.198 57.716 58.000 -0.144 0.000 1.130 704 F CB 1.142 40.026 39.000 -0.194 0.000 1.129 704 F HN 0.511 nan 8.300 nan 0.000 0.500 705 E N 1.910 122.119 120.200 0.015 0.000 2.312 705 E HA 0.273 4.201 4.350 -0.704 0.000 0.267 705 E C -1.155 175.391 176.600 -0.091 0.000 0.894 705 E CA -0.924 55.420 56.400 -0.093 0.000 0.773 705 E CB 1.880 31.567 29.700 -0.021 0.000 1.241 705 E HN 0.344 nan 8.360 nan 0.000 0.432 706 Y N 1.182 121.494 120.300 0.020 0.000 2.357 706 Y HA 0.144 4.270 4.550 -0.705 0.000 0.340 706 Y C 1.077 176.969 175.900 -0.013 0.000 1.260 706 Y CA 0.100 58.200 58.100 -0.000 0.000 1.425 706 Y CB 0.609 39.057 38.460 -0.019 0.000 1.326 706 Y HN 0.312 nan 8.280 nan 0.000 0.580 707 Q N 0.568 120.458 119.800 0.150 0.000 2.482 707 Q HA 0.605 4.522 4.340 -0.704 0.000 0.286 707 Q C -3.135 172.832 176.000 -0.055 0.000 1.007 707 Q CA -2.340 53.482 55.803 0.032 0.000 0.801 707 Q CB 1.693 30.439 28.738 0.014 0.000 1.455 707 Q HN 0.281 nan 8.270 nan 0.000 0.398 708 P HA 0.132 nan 4.420 nan 0.000 0.271 708 P C -0.981 176.102 177.300 -0.363 0.000 1.218 708 P CA -0.090 62.885 63.100 -0.208 0.000 0.780 708 P CB 0.373 31.964 31.700 -0.182 0.000 0.901 709 D N 3.530 123.594 120.400 -0.560 0.000 2.458 709 D HA -0.012 4.206 4.640 -0.704 0.000 0.243 709 D C -1.179 174.454 176.300 -1.111 0.000 1.146 709 D CA -0.921 52.456 54.000 -1.039 0.000 0.877 709 D CB 0.437 40.222 40.800 -1.691 0.000 1.176 709 D HN 0.266 nan 8.370 nan 0.000 0.461 710 P HA -0.102 nan 4.420 nan 0.000 0.223 710 P C 1.330 178.162 177.300 -0.781 0.000 1.151 710 P CA 0.831 63.391 63.100 -0.900 0.000 0.787 710 P CB -0.081 30.900 31.700 -1.198 0.000 0.788 711 W N 0.516 121.378 121.300 -0.730 0.000 2.519 711 W HA 0.089 4.323 4.660 -0.709 0.000 0.266 711 W C 1.276 177.813 176.519 0.030 0.000 1.253 711 W CA 0.335 57.543 57.345 -0.228 0.000 1.274 711 W CB -2.148 27.313 29.460 0.001 0.000 1.114 711 W HN -0.188 nan 8.180 nan 0.000 0.596 712 N N 0.535 119.113 118.700 -0.203 0.000 2.459 712 N HA -0.076 4.242 4.740 -0.704 0.000 0.181 712 N C 1.523 177.028 175.510 -0.008 0.000 1.046 712 N CA 2.135 55.152 53.050 -0.056 0.000 0.904 712 N CB -0.337 38.034 38.487 -0.193 0.000 0.964 712 N HN 0.563 nan 8.380 nan 0.000 0.444 713 T N -4.232 110.303 114.554 -0.032 0.000 2.966 713 T HA 0.037 3.965 4.350 -0.704 0.000 0.254 713 T C 0.427 175.169 174.700 0.070 0.000 0.961 713 T CA -0.295 61.803 62.100 -0.003 0.000 0.915 713 T CB -0.242 68.586 68.868 -0.067 0.000 1.186 713 T HN 0.049 nan 8.240 nan 0.000 0.505 714 H N 3.277 122.351 119.070 0.006 0.000 3.004 714 H HA 0.405 4.541 4.556 -0.700 0.000 0.316 714 H C 0.229 175.600 175.328 0.071 0.000 1.014 714 H CA -0.142 55.914 56.048 0.014 0.000 1.454 714 H CB 0.795 30.578 29.762 0.033 0.000 1.472 714 H HN 0.293 nan 8.280 nan 0.000 0.571 715 V N 4.005 123.637 119.914 -0.471 0.000 2.313 715 V HA 0.159 3.857 4.120 -0.704 0.000 0.252 715 V C -0.112 175.666 176.094 -0.527 0.000 1.112 715 V CA -1.143 60.969 62.300 -0.315 0.000 0.984 715 V CB -1.057 30.676 31.823 -0.150 0.000 1.157 715 V HN 0.611 nan 8.190 nan 0.000 0.493 716 W N 4.064 125.172 121.300 -0.321 0.000 2.257 716 W HA 0.263 4.499 4.660 -0.708 0.000 0.337 716 W C 1.428 177.896 176.519 -0.086 0.000 1.321 716 W CA 0.051 57.320 57.345 -0.127 0.000 1.267 716 W CB 0.606 30.096 29.460 0.050 0.000 1.187 716 W HN 0.539 nan 8.180 nan 0.000 0.565 717 K N 2.723 123.231 120.400 0.180 0.000 2.276 717 K HA 0.259 4.157 4.320 -0.704 0.000 0.198 717 K C 1.178 177.865 176.600 0.146 0.000 1.052 717 K CA 0.574 56.926 56.287 0.109 0.000 0.984 717 K CB -0.045 32.480 32.500 0.043 0.000 0.836 717 K HN 0.727 nan 8.250 nan 0.000 0.490 718 G N 0.000 108.938 108.800 0.230 0.000 5.446 718 G HA2 0.000 3.538 3.960 -0.704 0.000 0.244 718 G HA3 0.000 3.538 3.960 -0.704 0.000 0.244 718 G CA 0.000 45.200 45.100 0.166 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925