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 3nlx_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA 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 DPWNTHVW 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 0.000 176.610 176.300 0.516 0.000 0.893 299 R CA 0.000 56.274 56.100 0.291 0.000 0.921 299 R CB 0.000 30.447 30.300 0.244 0.000 0.687 300 F N 3.405 123.421 119.950 0.109 0.000 2.467 300 F HA 0.433 4.787 4.527 -0.288 0.000 0.362 300 F C 0.138 175.993 175.800 0.091 0.000 1.090 300 F CA -0.161 57.919 58.000 0.134 0.000 1.202 300 F CB 0.649 39.688 39.000 0.064 0.000 1.113 300 F HN 0.055 nan 8.300 nan 0.000 0.541 301 L N 4.242 125.594 121.223 0.214 0.000 2.346 301 L HA 0.491 4.658 4.340 -0.289 0.000 0.274 301 L C -0.138 176.772 176.870 0.066 0.000 1.007 301 L CA -0.929 53.942 54.840 0.053 0.000 0.818 301 L CB 2.073 44.035 42.059 -0.163 0.000 1.284 301 L HN 0.446 nan 8.230 nan 0.000 0.424 302 K N 2.214 122.638 120.400 0.041 0.000 2.138 302 K HA 0.636 4.783 4.320 -0.289 0.000 0.263 302 K C -0.987 175.610 176.600 -0.004 0.000 0.965 302 K CA -0.696 55.601 56.287 0.017 0.000 0.868 302 K CB 2.587 35.088 32.500 0.001 0.000 1.083 302 K HN 0.414 nan 8.250 nan 0.000 0.443 303 V N -0.452 119.431 119.914 -0.051 0.000 2.540 303 V HA 0.529 4.476 4.120 -0.289 0.000 0.302 303 V C -0.604 175.416 176.094 -0.123 0.000 1.035 303 V CA -0.997 61.269 62.300 -0.057 0.000 0.873 303 V CB 1.491 33.283 31.823 -0.051 0.000 0.992 303 V HN 0.728 nan 8.190 nan 0.000 0.428 304 K N 3.546 123.882 120.400 -0.107 0.000 2.221 304 K HA 0.428 4.575 4.320 -0.289 0.000 0.258 304 K C -0.601 175.885 176.600 -0.190 0.000 0.944 304 K CA -0.651 55.481 56.287 -0.258 0.000 0.823 304 K CB 1.560 33.745 32.500 -0.525 0.000 1.113 304 K HN 0.897 nan 8.250 nan 0.000 0.431 305 N N 4.076 122.667 118.700 -0.182 0.000 2.426 305 N HA 0.070 4.637 4.740 -0.289 0.000 0.257 305 N C -0.250 175.214 175.510 -0.077 0.000 1.002 305 N CA -0.248 52.791 53.050 -0.018 0.000 0.942 305 N CB 0.476 38.977 38.487 0.023 0.000 1.112 305 N HN 0.684 nan 8.380 nan 0.000 0.499 306 W N 2.086 123.465 121.300 0.133 0.000 2.800 306 W HA 0.121 4.607 4.660 -0.289 0.000 0.249 306 W C 2.080 178.657 176.519 0.098 0.000 1.294 306 W CA -0.108 57.310 57.345 0.121 0.000 1.402 306 W CB 0.304 29.859 29.460 0.159 0.000 1.126 306 W HN 0.665 nan 8.180 nan 0.000 0.652 307 E N -0.016 120.330 120.200 0.242 0.000 2.122 307 E HA -0.145 4.031 4.350 -0.289 0.000 0.190 307 E C 1.892 178.508 176.600 0.027 0.000 0.977 307 E CA 1.809 58.241 56.400 0.052 0.000 0.820 307 E CB 0.051 29.697 29.700 -0.090 0.000 0.770 307 E HN 0.221 nan 8.360 nan 0.000 0.462 308 T N -3.046 111.520 114.554 0.020 0.000 2.985 308 T HA 0.113 4.290 4.350 -0.289 0.000 0.254 308 T C 0.353 175.024 174.700 -0.048 0.000 1.021 308 T CA 0.396 62.488 62.100 -0.013 0.000 0.957 308 T CB 0.326 69.189 68.868 -0.009 0.000 1.047 308 T HN 0.039 nan 8.240 nan 0.000 0.511 309 D N 0.175 120.521 120.400 -0.090 0.000 3.046 309 D HA -0.124 4.343 4.640 -0.289 0.000 0.210 309 D C -0.096 176.108 176.300 -0.160 0.000 1.124 309 D CA 0.559 54.462 54.000 -0.162 0.000 0.986 309 D CB -1.962 38.766 40.800 -0.120 0.000 1.118 309 D HN 0.457 nan 8.370 nan 0.000 0.416 310 V N 1.063 120.902 119.914 -0.124 0.000 2.529 310 V HA 0.158 4.104 4.120 -0.289 0.000 0.292 310 V C 0.864 176.862 176.094 -0.160 0.000 1.028 310 V CA -0.018 62.211 62.300 -0.118 0.000 1.074 310 V CB 1.554 33.325 31.823 -0.087 0.000 0.958 310 V HN -0.045 nan 8.190 nan 0.000 0.481 311 V N 7.233 127.055 119.914 -0.153 0.000 2.448 311 V HA 0.523 4.470 4.120 -0.289 0.000 0.295 311 V C -0.120 175.877 176.094 -0.162 0.000 1.025 311 V CA -0.522 61.678 62.300 -0.167 0.000 0.859 311 V CB 1.618 33.353 31.823 -0.146 0.000 0.988 311 V HN 0.625 nan 8.190 nan 0.000 0.431 312 L N 3.253 124.339 121.223 -0.228 0.000 2.333 312 L HA 0.695 4.862 4.340 -0.289 0.000 0.269 312 L C 0.018 176.802 176.870 -0.142 0.000 1.010 312 L CA -0.452 54.219 54.840 -0.282 0.000 0.818 312 L CB 2.390 44.012 42.059 -0.727 0.000 1.306 312 L HN 0.521 nan 8.230 nan 0.000 0.430 313 T N 0.130 114.701 114.554 0.027 0.000 2.770 313 T HA 0.193 4.370 4.350 -0.289 0.000 0.283 313 T C -0.786 174.069 174.700 0.259 0.000 0.988 313 T CA -0.428 61.746 62.100 0.123 0.000 0.957 313 T CB 1.133 70.066 68.868 0.108 0.000 0.930 313 T HN 0.427 nan 8.240 nan 0.000 0.443 314 D N 2.410 122.971 120.400 0.268 0.000 2.274 314 D HA 0.210 4.677 4.640 -0.289 0.000 0.239 314 D C 0.903 177.234 176.300 0.052 0.000 1.104 314 D CA -0.268 53.880 54.000 0.247 0.000 0.840 314 D CB 1.511 42.505 40.800 0.323 0.000 1.100 314 D HN 0.627 nan 8.370 nan 0.000 0.477 315 T N 0.972 115.414 114.554 -0.186 0.000 2.959 315 T HA -0.028 4.149 4.350 -0.289 0.000 0.254 315 T C 1.810 176.237 174.700 -0.453 0.000 1.003 315 T CA -0.253 61.553 62.100 -0.489 0.000 0.950 315 T CB 0.086 68.530 68.868 -0.707 0.000 1.090 315 T HN 0.250 nan 8.240 nan 0.000 0.503 316 L N 3.026 124.078 121.223 -0.286 0.000 2.201 316 L HA -0.045 4.122 4.340 -0.289 0.000 0.212 316 L C 2.565 179.212 176.870 -0.372 0.000 1.105 316 L CA 1.790 56.483 54.840 -0.245 0.000 0.775 316 L CB -0.865 41.126 42.059 -0.114 0.000 0.913 316 L HN 0.569 nan 8.230 nan 0.000 0.440 317 H N -0.978 117.698 119.070 -0.657 0.000 2.489 317 H HA -0.150 4.232 4.556 -0.289 0.000 0.295 317 H C 1.853 176.886 175.328 -0.492 0.000 1.082 317 H CA 1.568 56.947 56.048 -1.114 0.000 1.295 317 H CB -0.736 28.323 29.762 -1.172 0.000 1.380 317 H HN 0.451 nan 8.280 nan 0.000 0.548 318 L N 0.544 121.231 121.223 -0.892 0.000 2.362 318 L HA -0.072 4.095 4.340 -0.289 0.000 0.219 318 L C 2.137 178.852 176.870 -0.260 0.000 1.134 318 L CA 1.069 55.593 54.840 -0.526 0.000 0.807 318 L CB -0.188 41.587 42.059 -0.472 0.000 0.927 318 L HN 0.160 nan 8.230 nan 0.000 0.447 319 K N -0.094 120.170 120.400 -0.227 0.000 2.444 319 K HA 0.056 4.203 4.320 -0.289 0.000 0.193 319 K C 0.961 177.538 176.600 -0.039 0.000 1.024 319 K CA -0.016 56.208 56.287 -0.105 0.000 1.077 319 K CB 0.177 32.630 32.500 -0.080 0.000 0.833 319 K HN 0.276 nan 8.250 nan 0.000 0.517 320 S N -0.274 115.398 115.700 -0.045 0.000 2.562 320 S HA 0.014 4.311 4.470 -0.289 0.000 0.281 320 S C 0.891 175.514 174.600 0.038 0.000 1.333 320 S CA -0.153 58.082 58.200 0.058 0.000 1.052 320 S CB 1.588 64.850 63.200 0.102 0.000 0.884 320 S HN 0.081 nan 8.310 nan 0.000 0.506 321 T N 2.518 117.106 114.554 0.056 0.000 3.098 321 T HA 0.318 4.495 4.350 -0.289 0.000 0.246 321 T C 0.592 175.318 174.700 0.043 0.000 0.983 321 T CA -0.160 61.964 62.100 0.040 0.000 1.094 321 T CB -0.415 68.474 68.868 0.036 0.000 1.035 321 T HN 0.594 nan 8.240 nan 0.000 0.456 322 L N 2.158 123.411 121.223 0.050 0.000 2.466 322 L HA 0.426 4.592 4.340 -0.289 0.000 0.257 322 L C 0.282 177.182 176.870 0.050 0.000 1.189 322 L CA -0.544 54.322 54.840 0.044 0.000 0.813 322 L CB 0.376 42.459 42.059 0.038 0.000 1.118 322 L HN 0.268 nan 8.230 nan 0.000 0.471 323 E N -0.469 119.756 120.200 0.042 0.000 2.331 323 E HA 0.079 4.256 4.350 -0.289 0.000 0.272 323 E C 0.517 177.143 176.600 0.043 0.000 1.036 323 E CA 0.017 56.443 56.400 0.043 0.000 0.864 323 E CB 1.204 30.925 29.700 0.035 0.000 1.035 323 E HN 0.690 nan 8.360 nan 0.000 0.408 324 T N -0.417 114.166 114.554 0.048 0.000 3.014 324 T HA 0.131 4.308 4.350 -0.289 0.000 0.263 324 T C 1.468 176.187 174.700 0.032 0.000 1.078 324 T CA 0.439 62.565 62.100 0.044 0.000 1.135 324 T CB 0.067 68.968 68.868 0.055 0.000 0.895 324 T HN 0.773 nan 8.240 nan 0.000 0.480 325 G N 0.377 109.197 108.800 0.033 0.000 2.254 325 G HA2 -0.251 3.536 3.960 -0.289 0.000 0.225 325 G HA3 -0.251 3.536 3.960 -0.289 0.000 0.225 325 G C 0.372 175.292 174.900 0.034 0.000 1.003 325 G CA -0.203 44.916 45.100 0.030 0.000 0.622 325 G HN 0.759 nan 8.290 nan 0.000 0.507 326 C N 1.785 121.107 119.300 0.036 0.000 2.580 326 C HA 0.806 5.093 4.460 -0.289 0.000 0.371 326 C C 1.138 176.153 174.990 0.041 0.000 1.308 326 C CA 0.665 59.705 59.018 0.036 0.000 2.428 326 C CB 0.789 28.548 27.740 0.032 0.000 2.529 326 C HN 1.048 nan 8.230 nan 0.000 0.657 327 T N -1.619 112.962 114.554 0.046 0.000 2.804 327 T HA 0.393 4.570 4.350 -0.289 0.000 0.290 327 T C 0.291 175.010 174.700 0.032 0.000 1.099 327 T CA -0.542 61.591 62.100 0.055 0.000 1.011 327 T CB 1.028 69.952 68.868 0.094 0.000 1.291 327 T HN 0.544 nan 8.240 nan 0.000 0.523 328 E N -0.347 119.858 120.200 0.007 0.000 2.333 328 E HA -0.064 4.112 4.350 -0.289 0.000 0.198 328 E C 1.554 178.034 176.600 -0.199 0.000 1.007 328 E CA 1.202 57.538 56.400 -0.107 0.000 0.845 328 E CB -0.197 29.399 29.700 -0.173 0.000 0.766 328 E HN 0.593 nan 8.360 nan 0.000 0.507 329 H N -1.171 117.903 119.070 0.006 0.000 2.582 329 H HA 0.342 4.725 4.556 -0.289 0.000 0.269 329 H C 0.220 175.549 175.328 0.003 0.000 0.962 329 H CA 0.269 56.319 56.048 0.004 0.000 1.230 329 H CB 1.046 30.811 29.762 0.005 0.000 1.445 329 H HN 0.102 nan 8.280 nan 0.000 0.528 330 I N 0.655 121.289 120.570 0.107 0.000 2.571 330 I HA 0.170 4.167 4.170 -0.289 0.000 0.289 330 I C -1.102 175.039 176.117 0.039 0.000 1.115 330 I CA -0.646 60.692 61.300 0.064 0.000 1.045 330 I CB 1.908 39.946 38.000 0.063 0.000 1.238 330 I HN 0.009 nan 8.210 nan 0.000 0.424 331 C N 7.816 127.131 119.300 0.024 0.000 2.307 331 C HA 0.517 4.803 4.460 -0.289 0.000 0.340 331 C C 0.817 175.820 174.990 0.022 0.000 1.275 331 C CA -0.457 58.571 59.018 0.017 0.000 1.811 331 C CB 0.197 27.938 27.740 0.002 0.000 2.372 331 C HN 0.866 nan 8.230 nan 0.000 0.531 332 M N 5.005 124.622 119.600 0.028 0.000 2.655 332 M HA 0.190 4.497 4.480 -0.289 0.000 0.311 332 M C 1.839 178.164 176.300 0.041 0.000 1.229 332 M CA 0.031 55.351 55.300 0.032 0.000 0.972 332 M CB 0.149 32.768 32.600 0.031 0.000 1.366 332 M HN 1.026 nan 8.290 nan 0.000 0.500 333 G N 1.090 109.915 108.800 0.041 0.000 2.517 333 G HA2 -0.240 3.547 3.960 -0.289 0.000 0.222 333 G HA3 -0.240 3.547 3.960 -0.289 0.000 0.222 333 G C 1.414 176.371 174.900 0.095 0.000 1.109 333 G CA 1.589 46.725 45.100 0.060 0.000 0.746 333 G HN 0.588 nan 8.290 nan 0.000 0.576 334 S N -0.526 115.223 115.700 0.083 0.000 2.557 334 S HA 0.381 4.678 4.470 -0.289 0.000 0.223 334 S C 0.557 175.217 174.600 0.101 0.000 0.969 334 S CA -0.637 57.627 58.200 0.106 0.000 0.927 334 S CB 0.195 63.441 63.200 0.077 0.000 0.806 334 S HN 0.015 nan 8.310 nan 0.000 0.489 335 I N 2.611 123.230 120.570 0.082 0.000 2.416 335 I HA 0.264 4.261 4.170 -0.289 0.000 0.288 335 I C 1.541 177.709 176.117 0.085 0.000 1.051 335 I CA -0.230 61.109 61.300 0.065 0.000 1.375 335 I CB 0.393 38.418 38.000 0.041 0.000 1.407 335 I HN 0.273 nan 8.210 nan 0.000 0.516 336 M N 5.536 125.187 119.600 0.085 0.000 2.175 336 M HA -0.028 4.279 4.480 -0.289 0.000 0.264 336 M C 0.407 176.708 176.300 0.002 0.000 1.063 336 M CA 1.694 57.060 55.300 0.111 0.000 1.119 336 M CB -0.019 32.633 32.600 0.086 0.000 1.377 336 M HN 0.381 nan 8.290 nan 0.000 0.415 337 L N 1.700 122.904 121.223 -0.030 0.000 2.502 337 L HA 0.335 4.502 4.340 -0.289 0.000 0.247 337 L C -1.933 174.932 176.870 -0.007 0.000 1.180 337 L CA -1.580 53.231 54.840 -0.049 0.000 0.956 337 L CB -0.093 41.918 42.059 -0.080 0.000 1.282 337 L HN 0.052 nan 8.230 nan 0.000 0.470 351 K N 0.429 120.857 120.400 0.047 0.000 2.113 351 K HA -0.183 3.963 4.320 -0.289 0.000 0.208 351 K C 1.074 177.719 176.600 0.076 0.000 1.047 351 K CA 2.217 58.540 56.287 0.060 0.000 0.928 351 K CB -0.274 32.248 32.500 0.037 0.000 0.716 351 K HN 0.513 nan 8.250 nan 0.000 0.446 352 D N 0.875 121.310 120.400 0.058 0.000 2.117 352 D HA -0.144 4.322 4.640 -0.289 0.000 0.197 352 D C 1.910 178.257 176.300 0.078 0.000 0.987 352 D CA 1.216 55.254 54.000 0.063 0.000 0.829 352 D CB -0.107 40.718 40.800 0.042 0.000 0.961 352 D HN 0.257 nan 8.370 nan 0.000 0.460 353 Q N -0.528 119.312 119.800 0.065 0.000 2.245 353 Q HA 0.046 4.212 4.340 -0.289 0.000 0.201 353 Q C 1.830 177.874 176.000 0.073 0.000 0.955 353 Q CA 0.319 56.158 55.803 0.060 0.000 0.870 353 Q CB 0.082 28.846 28.738 0.043 0.000 0.945 353 Q HN 0.187 nan 8.270 nan 0.000 0.461 354 L N -0.616 120.665 121.223 0.098 0.000 2.095 354 L HA -0.003 4.164 4.340 -0.289 0.000 0.204 354 L C 1.813 178.760 176.870 0.129 0.000 1.080 354 L CA 1.327 56.239 54.840 0.119 0.000 0.759 354 L CB -0.376 41.770 42.059 0.145 0.000 0.914 354 L HN 0.139 nan 8.230 nan 0.000 0.439 355 F N 1.789 121.746 119.950 0.012 0.000 2.134 355 F HA -0.073 4.281 4.527 -0.289 0.000 0.299 355 F C -0.571 175.227 175.800 -0.004 0.000 1.097 355 F CA 1.471 59.457 58.000 -0.023 0.000 1.264 355 F CB -1.498 37.478 39.000 -0.038 0.000 1.001 355 F HN 0.177 nan 8.300 nan 0.000 0.479 356 P HA -0.171 nan 4.420 nan 0.000 0.217 356 P C 2.110 179.333 177.300 -0.128 0.000 1.150 356 P CA 1.628 64.657 63.100 -0.118 0.000 0.832 356 P CB -0.201 31.503 31.700 0.006 0.000 0.787 357 L N -0.525 120.665 121.223 -0.055 0.000 2.056 357 L HA -0.119 4.048 4.340 -0.289 0.000 0.207 357 L C 2.769 179.645 176.870 0.011 0.000 1.078 357 L CA 1.613 56.453 54.840 0.000 0.000 0.749 357 L CB -1.237 40.843 42.059 0.036 0.000 0.901 357 L HN -0.063 nan 8.230 nan 0.000 0.433 358 A N 0.034 122.813 122.820 -0.068 0.000 1.902 358 A HA -0.246 3.901 4.320 -0.289 0.000 0.217 358 A C 2.395 179.878 177.584 -0.168 0.000 1.181 358 A CA 1.914 53.900 52.037 -0.086 0.000 0.623 358 A CB -0.419 18.347 19.000 -0.390 0.000 0.818 358 A HN 0.324 nan 8.150 nan 0.000 0.443 359 K N -0.225 119.894 120.400 -0.468 0.000 2.026 359 K HA -0.201 3.946 4.320 -0.289 0.000 0.208 359 K C 2.114 178.654 176.600 -0.099 0.000 1.048 359 K CA 1.612 57.656 56.287 -0.406 0.000 0.929 359 K CB -0.207 31.916 32.500 -0.629 0.000 0.713 359 K HN 0.608 nan 8.250 nan 0.000 0.439 360 E N -0.216 119.956 120.200 -0.046 0.000 2.058 360 E HA -0.239 3.938 4.350 -0.289 0.000 0.194 360 E C 1.911 178.583 176.600 0.119 0.000 0.997 360 E CA 1.443 57.872 56.400 0.049 0.000 0.801 360 E CB -0.229 29.502 29.700 0.052 0.000 0.746 360 E HN 0.366 nan 8.360 nan 0.000 0.450 361 F N 1.327 121.292 119.950 0.024 0.000 2.102 361 F HA -0.159 4.196 4.527 -0.288 0.000 0.298 361 F C 2.025 177.883 175.800 0.096 0.000 1.105 361 F CA 1.423 59.468 58.000 0.075 0.000 1.239 361 F CB -0.328 38.727 39.000 0.091 0.000 0.991 361 F HN -0.007 nan 8.300 nan 0.000 0.474 362 L N -0.056 121.147 121.223 -0.034 0.000 2.131 362 L HA -0.204 3.963 4.340 -0.289 0.000 0.210 362 L C 2.110 179.010 176.870 0.051 0.000 1.092 362 L CA 1.250 56.076 54.840 -0.025 0.000 0.759 362 L CB -0.855 41.291 42.059 0.146 0.000 0.903 362 L HN 0.101 nan 8.230 nan 0.000 0.435 363 D N -0.024 120.431 120.400 0.093 0.000 2.097 363 D HA -0.221 4.245 4.640 -0.289 0.000 0.195 363 D C 2.283 178.639 176.300 0.094 0.000 0.989 363 D CA 1.481 55.597 54.000 0.193 0.000 0.827 363 D CB -0.183 40.817 40.800 0.334 0.000 0.966 363 D HN 0.531 nan 8.370 nan 0.000 0.456 364 Q N -0.525 119.254 119.800 -0.034 0.000 2.119 364 Q HA -0.208 3.959 4.340 -0.289 0.000 0.201 364 Q C 2.204 178.019 176.000 -0.307 0.000 0.972 364 Q CA 0.981 56.722 55.803 -0.102 0.000 0.847 364 Q CB -0.708 28.011 28.738 -0.032 0.000 0.903 364 Q HN 0.389 nan 8.270 nan 0.000 0.433 365 Y N 0.693 120.567 120.300 -0.711 0.000 2.114 365 Y HA -0.253 4.124 4.550 -0.288 0.000 0.284 365 Y C 1.650 177.104 175.900 -0.743 0.000 1.143 365 Y CA 1.663 59.090 58.100 -1.122 0.000 1.135 365 Y CB -0.455 37.227 38.460 -1.298 0.000 0.980 365 Y HN 0.065 nan 8.280 nan 0.000 0.499 366 Y N -0.739 119.224 120.300 -0.562 0.000 2.293 366 Y HA -0.203 4.173 4.550 -0.289 0.000 0.291 366 Y C 3.062 178.733 175.900 -0.382 0.000 1.137 366 Y CA 1.734 59.491 58.100 -0.571 0.000 1.202 366 Y CB -0.716 37.266 38.460 -0.797 0.000 0.990 366 Y HN 0.198 nan 8.280 nan 0.000 0.537 367 S N -0.563 115.080 115.700 -0.096 0.000 2.368 367 S HA -0.212 4.084 4.470 -0.289 0.000 0.225 367 S C 2.383 176.877 174.600 -0.177 0.000 1.030 367 S CA 1.503 59.667 58.200 -0.061 0.000 0.999 367 S CB -0.636 62.508 63.200 -0.093 0.000 0.844 367 S HN 0.626 nan 8.310 nan 0.000 0.459 368 S N 1.942 117.465 115.700 -0.295 0.000 2.399 368 S HA -0.097 4.200 4.470 -0.289 0.000 0.231 368 S C 1.634 176.076 174.600 -0.264 0.000 1.022 368 S CA 1.238 59.298 58.200 -0.233 0.000 0.983 368 S CB -0.941 62.140 63.200 -0.198 0.000 0.803 368 S HN 0.800 nan 8.310 nan 0.000 0.480 369 I N -2.387 117.917 120.570 -0.442 0.000 3.855 369 I HA 0.441 4.438 4.170 -0.289 0.000 0.327 369 I C 0.061 176.058 176.117 -0.199 0.000 1.359 369 I CA -0.623 60.468 61.300 -0.349 0.000 1.142 369 I CB -0.532 37.153 38.000 -0.526 0.000 1.041 369 I HN 0.016 nan 8.210 nan 0.000 0.403 370 K N 1.781 122.096 120.400 -0.141 0.000 3.071 370 K HA -0.165 3.982 4.320 -0.289 0.000 0.265 370 K C 0.093 176.688 176.600 -0.008 0.000 1.060 370 K CA 0.660 56.914 56.287 -0.055 0.000 0.767 370 K CB -1.342 31.132 32.500 -0.044 0.000 1.241 370 K HN 0.612 nan 8.250 nan 0.000 0.486 371 R N 0.089 120.596 120.500 0.012 0.000 2.659 371 R HA 0.142 4.309 4.340 -0.289 0.000 0.418 371 R C -0.196 176.184 176.300 0.134 0.000 1.076 371 R CA -0.430 55.725 56.100 0.093 0.000 1.093 371 R CB 0.282 30.665 30.300 0.138 0.000 1.400 371 R HN 0.107 nan 8.270 nan 0.000 0.583 372 F N 1.289 121.222 119.950 -0.029 0.000 2.572 372 F HA 0.174 4.528 4.527 -0.289 0.000 0.370 372 F C 1.504 177.386 175.800 0.136 0.000 1.103 372 F CA 1.680 59.670 58.000 -0.017 0.000 1.286 372 F CB 0.799 39.769 39.000 -0.049 0.000 1.105 372 F HN 0.473 nan 8.300 nan 0.000 0.583 373 G N 3.300 112.036 108.800 -0.106 0.000 2.166 373 G HA2 -0.304 3.483 3.960 -0.289 0.000 0.260 373 G HA3 -0.304 3.483 3.960 -0.289 0.000 0.260 373 G C 0.203 175.072 174.900 -0.053 0.000 0.986 373 G CA 0.459 45.490 45.100 -0.115 0.000 0.683 373 G HN 1.121 nan 8.290 nan 0.000 0.527 374 S N -1.143 114.551 115.700 -0.009 0.000 2.645 374 S HA 0.550 4.847 4.470 -0.289 0.000 0.266 374 S C 1.369 175.923 174.600 -0.076 0.000 1.258 374 S CA 0.357 58.547 58.200 -0.015 0.000 0.990 374 S CB 1.860 65.082 63.200 0.036 0.000 0.967 374 S HN 0.369 nan 8.310 nan 0.000 0.556 375 K N 0.521 120.889 120.400 -0.054 0.000 2.063 375 K HA -0.146 4.001 4.320 -0.289 0.000 0.208 375 K C 2.249 178.796 176.600 -0.088 0.000 1.048 375 K CA 1.395 57.639 56.287 -0.072 0.000 0.928 375 K CB -0.865 31.611 32.500 -0.040 0.000 0.713 375 K HN 0.773 nan 8.250 nan 0.000 0.442 376 A N 0.441 123.235 122.820 -0.043 0.000 1.933 376 A HA -0.226 3.920 4.320 -0.289 0.000 0.218 376 A C 2.007 179.451 177.584 -0.234 0.000 1.175 376 A CA 1.700 53.725 52.037 -0.021 0.000 0.628 376 A CB -0.901 18.175 19.000 0.127 0.000 0.814 376 A HN 0.595 nan 8.150 nan 0.000 0.444 377 H N -1.209 117.485 119.070 -0.627 0.000 2.290 377 H HA -0.154 4.229 4.556 -0.289 0.000 0.298 377 H C 2.002 176.950 175.328 -0.633 0.000 1.087 377 H CA 1.715 57.053 56.048 -1.184 0.000 1.291 377 H CB -0.063 29.171 29.762 -0.881 0.000 1.369 377 H HN 0.325 nan 8.280 nan 0.000 0.492 378 M N 0.843 120.165 119.600 -0.464 0.000 2.159 378 M HA -0.139 4.167 4.480 -0.289 0.000 0.263 378 M C 1.693 177.851 176.300 -0.236 0.000 1.063 378 M CA 1.090 56.154 55.300 -0.394 0.000 1.110 378 M CB -0.808 31.620 32.600 -0.287 0.000 1.374 378 M HN 0.326 nan 8.290 nan 0.000 0.411 379 D N -0.159 120.137 120.400 -0.173 0.000 2.144 379 D HA -0.159 4.308 4.640 -0.289 0.000 0.199 379 D C 2.100 178.360 176.300 -0.068 0.000 0.984 379 D CA 1.170 55.113 54.000 -0.096 0.000 0.834 379 D CB -0.266 40.501 40.800 -0.055 0.000 0.955 379 D HN 0.310 nan 8.370 nan 0.000 0.465 380 R N 0.258 120.709 120.500 -0.082 0.000 2.073 380 R HA -0.057 4.110 4.340 -0.289 0.000 0.229 380 R C 2.066 178.364 176.300 -0.004 0.000 1.120 380 R CA 0.706 56.806 56.100 0.000 0.000 0.967 380 R CB -0.640 29.716 30.300 0.094 0.000 0.862 380 R HN 0.030 nan 8.270 nan 0.000 0.436 381 L N 1.229 122.414 121.223 -0.063 0.000 2.012 381 L HA -0.120 4.047 4.340 -0.289 0.000 0.210 381 L C 2.261 179.169 176.870 0.063 0.000 1.073 381 L CA 2.177 57.020 54.840 0.006 0.000 0.748 381 L CB -0.800 41.201 42.059 -0.096 0.000 0.891 381 L HN 0.336 nan 8.230 nan 0.000 0.431 382 E N -0.213 119.970 120.200 -0.027 0.000 2.058 382 E HA -0.289 3.888 4.350 -0.289 0.000 0.194 382 E C 2.167 178.746 176.600 -0.034 0.000 0.997 382 E CA 1.802 58.173 56.400 -0.049 0.000 0.801 382 E CB -0.226 29.432 29.700 -0.069 0.000 0.746 382 E HN 0.559 nan 8.360 nan 0.000 0.450 383 E N -0.603 119.591 120.200 -0.011 0.000 2.085 383 E HA -0.173 4.004 4.350 -0.289 0.000 0.194 383 E C 1.988 178.600 176.600 0.020 0.000 0.994 383 E CA 1.611 58.016 56.400 0.008 0.000 0.801 383 E CB -0.005 29.712 29.700 0.030 0.000 0.743 383 E HN 0.222 nan 8.360 nan 0.000 0.453 384 V N 1.437 121.367 119.914 0.025 0.000 2.379 384 V HA -0.214 3.733 4.120 -0.289 0.000 0.245 384 V C 2.301 178.404 176.094 0.016 0.000 1.044 384 V CA 1.861 64.152 62.300 -0.015 0.000 1.036 384 V CB -0.796 30.931 31.823 -0.161 0.000 0.664 384 V HN 0.357 nan 8.190 nan 0.000 0.453 385 N N 0.593 119.312 118.700 0.030 0.000 2.069 385 N HA -0.186 4.380 4.740 -0.289 0.000 0.191 385 N C 1.802 177.211 175.510 -0.169 0.000 1.031 385 N CA 1.635 54.538 53.050 -0.246 0.000 0.852 385 N CB -0.186 37.925 38.487 -0.625 0.000 1.018 385 N HN 0.428 nan 8.380 nan 0.000 0.423 386 K N 0.160 120.497 120.400 -0.104 0.000 2.057 386 K HA -0.153 3.994 4.320 -0.289 0.000 0.207 386 K C 1.927 178.512 176.600 -0.025 0.000 1.049 386 K CA 1.199 57.446 56.287 -0.067 0.000 0.931 386 K CB -0.146 32.326 32.500 -0.046 0.000 0.714 386 K HN 0.387 nan 8.250 nan 0.000 0.440 387 E N 0.942 121.148 120.200 0.011 0.000 2.106 387 E HA -0.149 4.027 4.350 -0.289 0.000 0.192 387 E C 1.959 178.599 176.600 0.067 0.000 0.984 387 E CA 0.798 57.231 56.400 0.054 0.000 0.806 387 E CB 0.067 29.831 29.700 0.107 0.000 0.750 387 E HN 0.233 nan 8.360 nan 0.000 0.458 388 I N 1.014 121.625 120.570 0.068 0.000 2.202 388 I HA -0.213 3.784 4.170 -0.289 0.000 0.242 388 I C 2.459 178.595 176.117 0.030 0.000 1.091 388 I CA 0.809 62.160 61.300 0.084 0.000 1.368 388 I CB -0.232 37.839 38.000 0.118 0.000 1.058 388 I HN 0.075 nan 8.210 nan 0.000 0.410 389 E N 0.288 120.477 120.200 -0.019 0.000 2.118 389 E HA -0.238 3.939 4.350 -0.289 0.000 0.195 389 E C 2.296 178.888 176.600 -0.014 0.000 0.992 389 E CA 1.655 58.035 56.400 -0.034 0.000 0.804 389 E CB -0.156 29.500 29.700 -0.074 0.000 0.741 389 E HN 0.338 nan 8.360 nan 0.000 0.458 390 S N -0.668 115.030 115.700 -0.005 0.000 2.456 390 S HA -0.045 4.251 4.470 -0.289 0.000 0.224 390 S C 1.833 176.440 174.600 0.011 0.000 1.035 390 S CA 1.436 59.636 58.200 0.001 0.000 0.940 390 S CB 0.143 63.343 63.200 0.001 0.000 0.799 390 S HN 0.379 nan 8.310 nan 0.000 0.508 391 T N -1.800 112.768 114.554 0.024 0.000 3.003 391 T HA 0.249 4.426 4.350 -0.289 0.000 0.261 391 T C 0.950 175.668 174.700 0.030 0.000 1.003 391 T CA 1.099 63.215 62.100 0.027 0.000 0.917 391 T CB -0.056 68.834 68.868 0.036 0.000 1.084 391 T HN 1.001 nan 8.240 nan 0.000 0.522 392 S N -0.886 114.837 115.700 0.039 0.000 2.981 392 S HA -0.204 4.093 4.470 -0.289 0.000 0.274 392 S C 0.289 174.928 174.600 0.065 0.000 1.297 392 S CA 1.573 59.800 58.200 0.044 0.000 1.266 392 S CB -2.662 60.553 63.200 0.025 0.000 1.542 392 S HN 1.231 nan 8.310 nan 0.000 0.674 393 T N -0.243 114.363 114.554 0.087 0.000 2.671 393 T HA 0.678 4.855 4.350 -0.289 0.000 0.300 393 T C -1.550 173.283 174.700 0.222 0.000 1.238 393 T CA -0.092 62.080 62.100 0.121 0.000 1.020 393 T CB 1.323 70.194 68.868 0.006 0.000 1.503 393 T HN 1.368 nan 8.240 nan 0.000 0.497 394 Y N -0.471 119.836 120.300 0.011 0.000 2.655 394 Y HA 0.841 5.219 4.550 -0.287 0.000 0.336 394 Y C -1.303 174.608 175.900 0.018 0.000 1.154 394 Y CA -1.237 56.879 58.100 0.027 0.000 1.055 394 Y CB 1.149 39.644 38.460 0.058 0.000 1.295 394 Y HN 0.361 nan 8.280 nan 0.000 0.465 395 Q N 2.241 122.052 119.800 0.018 0.000 2.312 395 Q HA 0.463 4.630 4.340 -0.289 0.000 0.263 395 Q C -1.017 175.005 176.000 0.037 0.000 0.995 395 Q CA -0.770 55.001 55.803 -0.054 0.000 0.853 395 Q CB 2.789 31.538 28.738 0.019 0.000 1.300 395 Q HN 0.794 nan 8.270 nan 0.000 0.448 396 L N 2.305 123.514 121.223 -0.022 0.000 2.397 396 L HA 0.215 4.382 4.340 -0.289 0.000 0.271 396 L C 0.797 177.699 176.870 0.053 0.000 1.148 396 L CA -0.466 54.414 54.840 0.066 0.000 0.825 396 L CB 0.325 42.403 42.059 0.032 0.000 1.117 396 L HN 0.194 nan 8.230 nan 0.000 0.456 397 K N 1.701 122.134 120.400 0.055 0.000 2.276 397 K HA 0.016 4.163 4.320 -0.289 0.000 0.259 397 K C 0.456 177.047 176.600 -0.014 0.000 1.001 397 K CA -0.271 56.026 56.287 0.016 0.000 0.927 397 K CB 0.624 33.123 32.500 -0.001 0.000 0.969 397 K HN 0.461 nan 8.250 nan 0.000 0.490 398 D N 0.807 121.201 120.400 -0.011 0.000 2.123 398 D HA -0.157 4.310 4.640 -0.289 0.000 0.196 398 D C 1.712 178.003 176.300 -0.015 0.000 0.992 398 D CA 2.113 56.102 54.000 -0.018 0.000 0.833 398 D CB -0.294 40.500 40.800 -0.009 0.000 0.954 398 D HN 0.734 nan 8.370 nan 0.000 0.455 399 T N -0.804 113.742 114.554 -0.015 0.000 2.720 399 T HA -0.170 4.007 4.350 -0.289 0.000 0.268 399 T C 1.795 176.470 174.700 -0.042 0.000 1.037 399 T CA 1.270 63.376 62.100 0.011 0.000 1.144 399 T CB -0.446 68.444 68.868 0.038 0.000 0.864 399 T HN 0.244 nan 8.240 nan 0.000 0.444 400 E N 0.899 120.972 120.200 -0.211 0.000 2.072 400 E HA 0.001 4.178 4.350 -0.289 0.000 0.191 400 E C 2.132 178.819 176.600 0.144 0.000 0.985 400 E CA 0.947 57.236 56.400 -0.185 0.000 0.801 400 E CB -0.310 29.318 29.700 -0.119 0.000 0.750 400 E HN 0.338 nan 8.360 nan 0.000 0.452 401 L N 1.105 122.346 121.223 0.031 0.000 2.017 401 L HA -0.164 4.003 4.340 -0.289 0.000 0.208 401 L C 2.082 178.949 176.870 -0.006 0.000 1.073 401 L CA 1.528 56.341 54.840 -0.045 0.000 0.745 401 L CB -0.194 41.788 42.059 -0.128 0.000 0.894 401 L HN 0.096 nan 8.230 nan 0.000 0.432 402 I N -1.585 119.007 120.570 0.037 0.000 2.127 402 I HA -0.359 3.638 4.170 -0.289 0.000 0.241 402 I C 2.411 178.643 176.117 0.191 0.000 1.075 402 I CA 1.913 63.255 61.300 0.070 0.000 1.334 402 I CB -0.573 37.464 38.000 0.061 0.000 1.040 402 I HN 0.369 nan 8.210 nan 0.000 0.405 403 Y N 1.717 122.119 120.300 0.169 0.000 2.114 403 Y HA -0.270 4.107 4.550 -0.289 0.000 0.282 403 Y C 2.386 178.492 175.900 0.344 0.000 1.165 403 Y CA 1.835 60.112 58.100 0.294 0.000 1.148 403 Y CB -0.816 37.829 38.460 0.309 0.000 0.972 403 Y HN 0.109 nan 8.280 nan 0.000 0.504 404 G N -0.266 108.768 108.800 0.390 0.000 2.421 404 G HA2 -0.266 3.521 3.960 -0.289 0.000 0.216 404 G HA3 -0.266 3.521 3.960 -0.289 0.000 0.216 404 G C 1.800 176.705 174.900 0.009 0.000 1.171 404 G CA 1.058 46.289 45.100 0.218 0.000 0.775 404 G HN 0.636 nan 8.290 nan 0.000 0.543 405 A N 0.803 123.614 122.820 -0.014 0.000 1.902 405 A HA 0.008 4.155 4.320 -0.289 0.000 0.217 405 A C 2.308 179.949 177.584 0.095 0.000 1.181 405 A CA 1.959 53.974 52.037 -0.036 0.000 0.623 405 A CB -0.358 18.624 19.000 -0.030 0.000 0.818 405 A HN 0.374 nan 8.150 nan 0.000 0.443 406 K N -1.368 119.134 120.400 0.170 0.000 2.097 406 K HA -0.171 3.975 4.320 -0.289 0.000 0.206 406 K C 1.945 178.642 176.600 0.163 0.000 1.049 406 K CA 1.754 58.220 56.287 0.298 0.000 0.933 406 K CB -0.301 32.407 32.500 0.346 0.000 0.717 406 K HN 0.637 nan 8.250 nan 0.000 0.442 407 H N -0.067 118.936 119.070 -0.112 0.000 2.428 407 H HA 0.054 4.437 4.556 -0.289 0.000 0.296 407 H C 1.894 177.099 175.328 -0.204 0.000 1.062 407 H CA 1.115 56.984 56.048 -0.299 0.000 1.350 407 H CB -0.081 29.412 29.762 -0.449 0.000 1.403 407 H HN 0.248 nan 8.280 nan 0.000 0.533 408 A N 0.523 123.282 122.820 -0.103 0.000 1.908 408 A HA -0.225 3.922 4.320 -0.289 0.000 0.218 408 A C 2.067 179.667 177.584 0.026 0.000 1.181 408 A CA 1.599 53.467 52.037 -0.282 0.000 0.627 408 A CB -1.034 17.428 19.000 -0.898 0.000 0.818 408 A HN 0.611 nan 8.150 nan 0.000 0.445 409 W N 0.825 122.137 121.300 0.019 0.000 2.355 409 W HA -0.130 4.359 4.660 -0.285 0.000 0.309 409 W C 2.374 178.851 176.519 -0.070 0.000 1.206 409 W CA 1.556 58.948 57.345 0.078 0.000 1.284 409 W CB -0.751 28.747 29.460 0.063 0.000 1.145 409 W HN 0.368 nan 8.180 nan 0.000 0.502 410 R N 0.221 120.614 120.500 -0.178 0.000 2.117 410 R HA -0.201 3.966 4.340 -0.289 0.000 0.243 410 R C 1.534 177.646 176.300 -0.312 0.000 1.143 410 R CA 1.850 57.599 56.100 -0.585 0.000 0.968 410 R CB -0.534 28.988 30.300 -1.297 0.000 0.863 410 R HN 0.105 nan 8.270 nan 0.000 0.444 411 N N 0.099 118.689 118.700 -0.184 0.000 2.398 411 N HA 0.020 4.587 4.740 -0.289 0.000 0.188 411 N C -0.445 175.036 175.510 -0.049 0.000 1.122 411 N CA 0.563 53.541 53.050 -0.120 0.000 0.866 411 N CB 0.558 38.990 38.487 -0.092 0.000 0.970 411 N HN 0.150 nan 8.380 nan 0.000 0.462 412 A N 1.037 123.883 122.820 0.043 0.000 2.655 412 A HA 0.172 4.319 4.320 -0.289 0.000 0.297 412 A C 1.420 179.009 177.584 0.007 0.000 1.461 412 A CA -0.232 51.848 52.037 0.071 0.000 1.146 412 A CB -0.246 18.862 19.000 0.180 0.000 1.108 412 A HN 0.267 nan 8.150 nan 0.000 0.550 413 S N 2.625 118.284 115.700 -0.068 0.000 2.469 413 S HA -0.164 4.133 4.470 -0.289 0.000 0.238 413 S C 1.446 175.994 174.600 -0.088 0.000 0.998 413 S CA 1.119 59.268 58.200 -0.084 0.000 0.957 413 S CB -0.224 62.889 63.200 -0.145 0.000 0.764 413 S HN 0.749 nan 8.310 nan 0.000 0.514 414 R N -0.289 120.123 120.500 -0.147 0.000 2.310 414 R HA 0.262 4.428 4.340 -0.289 0.000 0.202 414 R C 0.176 176.473 176.300 -0.005 0.000 0.933 414 R CA 0.059 56.075 56.100 -0.141 0.000 1.054 414 R CB -0.158 29.843 30.300 -0.498 0.000 0.985 414 R HN 0.440 nan 8.270 nan 0.000 0.489 415 C N 0.383 119.678 119.300 -0.009 0.000 2.255 415 C HA 0.231 4.518 4.460 -0.289 0.000 0.326 415 C C 1.920 176.866 174.990 -0.074 0.000 1.258 415 C CA -0.750 58.290 59.018 0.037 0.000 1.676 415 C CB 0.490 28.332 27.740 0.170 0.000 2.314 415 C HN 0.291 nan 8.230 nan 0.000 0.509 416 V N 5.928 125.749 119.914 -0.154 0.000 3.141 416 V HA 0.139 4.086 4.120 -0.289 0.000 0.265 416 V C 1.855 177.967 176.094 0.030 0.000 1.126 416 V CA 2.384 64.500 62.300 -0.305 0.000 1.141 416 V CB -0.220 31.463 31.823 -0.233 0.000 0.743 416 V HN 1.075 nan 8.190 nan 0.000 0.492 417 G N -0.785 108.075 108.800 0.099 0.000 3.371 417 G HA2 0.040 3.827 3.960 -0.289 0.000 0.248 417 G HA3 0.040 3.827 3.960 -0.289 0.000 0.248 417 G C 1.239 176.199 174.900 0.100 0.000 1.161 417 G CA -0.344 44.835 45.100 0.132 0.000 0.796 417 G HN 0.446 nan 8.290 nan 0.000 0.539 418 R N -0.183 120.314 120.500 -0.006 0.000 2.323 418 R HA 0.213 4.380 4.340 -0.289 0.000 0.198 418 R C 1.955 177.756 176.300 -0.831 0.000 0.988 418 R CA -0.114 55.704 56.100 -0.470 0.000 1.041 418 R CB -0.113 29.983 30.300 -0.341 0.000 0.926 418 R HN 0.428 nan 8.270 nan 0.000 0.476 419 I N 0.975 121.212 120.570 -0.555 0.000 2.423 419 I HA -0.277 3.720 4.170 -0.289 0.000 0.254 419 I C 1.379 177.323 176.117 -0.288 0.000 1.151 419 I CA 1.350 62.437 61.300 -0.356 0.000 1.421 419 I CB 0.189 38.171 38.000 -0.030 0.000 1.079 419 I HN 0.205 nan 8.210 nan 0.000 0.431 420 Q N 0.509 120.100 119.800 -0.348 0.000 2.444 420 Q HA -0.119 4.048 4.340 -0.289 0.000 0.206 420 Q C 1.654 177.172 176.000 -0.804 0.000 0.948 420 Q CA 0.572 56.165 55.803 -0.351 0.000 0.946 420 Q CB -0.225 28.492 28.738 -0.034 0.000 1.027 420 Q HN 0.799 nan 8.270 nan 0.000 0.513 421 W N 1.008 121.598 121.300 -1.184 0.000 2.350 421 W HA -0.178 4.308 4.660 -0.290 0.000 0.289 421 W C 1.300 177.435 176.519 -0.639 0.000 1.215 421 W CA 1.470 57.889 57.345 -1.543 0.000 1.236 421 W CB -1.151 27.607 29.460 -1.170 0.000 1.130 421 W HN 0.154 nan 8.180 nan 0.000 0.541 422 S N 0.578 115.414 115.700 -1.440 0.000 2.527 422 S HA 0.055 4.352 4.470 -0.289 0.000 0.222 422 S C 0.673 174.983 174.600 -0.482 0.000 0.985 422 S CA 0.176 57.648 58.200 -1.213 0.000 0.921 422 S CB -0.393 61.926 63.200 -1.469 0.000 0.772 422 S HN 0.226 nan 8.310 nan 0.000 0.529 423 K N 1.378 121.592 120.400 -0.309 0.000 2.356 423 K HA 0.504 4.651 4.320 -0.289 0.000 0.243 423 K C -1.459 175.218 176.600 0.129 0.000 1.072 423 K CA -0.376 55.870 56.287 -0.069 0.000 1.014 423 K CB 0.938 33.424 32.500 -0.024 0.000 1.523 423 K HN 0.211 nan 8.250 nan 0.000 0.455 424 L N 2.028 123.316 121.223 0.108 0.000 2.476 424 L HA 0.268 4.434 4.340 -0.289 0.000 0.269 424 L C -1.316 175.548 176.870 -0.009 0.000 0.965 424 L CA -0.539 54.398 54.840 0.161 0.000 0.845 424 L CB 1.928 44.164 42.059 0.295 0.000 1.259 424 L HN 0.316 nan 8.230 nan 0.000 0.403 425 Q N 3.267 123.009 119.800 -0.096 0.000 2.295 425 Q HA 0.546 4.712 4.340 -0.289 0.000 0.259 425 Q C -1.560 174.115 176.000 -0.542 0.000 0.976 425 Q CA -0.060 55.528 55.803 -0.359 0.000 0.923 425 Q CB 1.252 29.701 28.738 -0.483 0.000 1.185 425 Q HN 0.534 nan 8.270 nan 0.000 0.410 426 V N 6.156 125.766 119.914 -0.508 0.000 2.347 426 V HA 0.397 4.344 4.120 -0.289 0.000 0.280 426 V C -0.760 175.025 176.094 -0.516 0.000 1.021 426 V CA -0.573 61.486 62.300 -0.401 0.000 0.847 426 V CB 0.511 32.211 31.823 -0.204 0.000 0.990 426 V HN 0.642 nan 8.190 nan 0.000 0.444 427 F N 2.808 122.643 119.950 -0.191 0.000 2.371 427 F HA 0.352 4.710 4.527 -0.281 0.000 0.363 427 F C 0.544 176.189 175.800 -0.257 0.000 1.122 427 F CA -1.152 56.731 58.000 -0.195 0.000 1.129 427 F CB 0.886 39.784 39.000 -0.170 0.000 1.173 427 F HN 0.438 nan 8.300 nan 0.000 0.489 428 D N 3.325 123.697 120.400 -0.045 0.000 2.374 428 D HA 0.314 4.781 4.640 -0.289 0.000 0.240 428 D C 0.289 176.430 176.300 -0.265 0.000 1.229 428 D CA 0.110 54.010 54.000 -0.166 0.000 0.895 428 D CB 1.019 41.760 40.800 -0.098 0.000 1.046 428 D HN 0.596 nan 8.370 nan 0.000 0.498 429 A N 4.613 127.096 122.820 -0.562 0.000 2.610 429 A HA 0.155 4.302 4.320 -0.289 0.000 0.286 429 A C 1.676 178.964 177.584 -0.493 0.000 1.306 429 A CA -0.378 51.080 52.037 -0.965 0.000 0.942 429 A CB -0.022 17.909 19.000 -1.780 0.000 1.112 429 A HN 0.548 nan 8.150 nan 0.000 0.527 430 R N 0.502 120.838 120.500 -0.272 0.000 2.280 430 R HA -0.089 4.078 4.340 -0.289 0.000 0.207 430 R C 0.874 177.123 176.300 -0.085 0.000 1.043 430 R CA 1.214 57.223 56.100 -0.152 0.000 1.006 430 R CB 0.019 30.277 30.300 -0.070 0.000 0.885 430 R HN 0.675 nan 8.270 nan 0.000 0.467 431 D N -0.493 119.886 120.400 -0.035 0.000 2.349 431 D HA -0.071 4.396 4.640 -0.289 0.000 0.224 431 D C 0.353 176.723 176.300 0.117 0.000 1.029 431 D CA -0.161 53.871 54.000 0.053 0.000 0.879 431 D CB -0.487 40.369 40.800 0.093 0.000 0.906 431 D HN -0.004 nan 8.370 nan 0.000 0.528 432 C N 1.180 120.543 119.300 0.104 0.000 2.644 432 C HA 0.441 4.727 4.460 -0.289 0.000 0.417 432 C C 1.822 176.974 174.990 0.271 0.000 1.304 432 C CA 0.788 59.957 59.018 0.253 0.000 2.035 432 C CB 0.030 27.966 27.740 0.326 0.000 2.673 432 C HN 0.574 nan 8.230 nan 0.000 0.602 433 T N 0.070 114.832 114.554 0.346 0.000 2.993 433 T HA 0.252 4.429 4.350 -0.289 0.000 0.260 433 T C 0.296 175.185 174.700 0.315 0.000 0.939 433 T CA 0.584 62.908 62.100 0.374 0.000 0.886 433 T CB -0.146 68.861 68.868 0.232 0.000 1.209 433 T HN 0.869 nan 8.240 nan 0.000 0.518 434 T N -1.497 113.222 114.554 0.274 0.000 2.901 434 T HA 0.821 4.998 4.350 -0.289 0.000 0.293 434 T C 1.367 176.157 174.700 0.149 0.000 1.084 434 T CA -0.231 61.976 62.100 0.177 0.000 1.008 434 T CB 1.571 70.549 68.868 0.183 0.000 1.170 434 T HN 0.089 nan 8.240 nan 0.000 0.509 435 A N -0.057 122.825 122.820 0.103 0.000 1.969 435 A HA 0.009 4.156 4.320 -0.289 0.000 0.218 435 A C 1.982 179.490 177.584 -0.127 0.000 1.169 435 A CA 1.578 53.638 52.037 0.037 0.000 0.635 435 A CB -1.415 17.679 19.000 0.156 0.000 0.810 435 A HN 1.016 nan 8.150 nan 0.000 0.445 436 H N -0.603 118.493 119.070 0.042 0.000 2.353 436 H HA -0.043 4.966 4.556 0.756 0.000 0.300 436 H C 2.366 177.671 175.328 -0.039 0.000 1.090 436 H CA 1.661 57.673 56.048 -0.060 0.000 1.327 436 H CB -0.222 29.631 29.762 0.151 0.000 1.383 436 H HN 0.486 nan 8.280 nan 0.000 0.508 437 G N 0.090 108.999 108.800 0.181 0.000 2.440 437 G HA2 -0.293 3.494 3.960 -0.289 0.000 0.218 437 G HA3 -0.293 3.494 3.960 -0.289 0.000 0.218 437 G C 1.612 176.677 174.900 0.275 0.000 1.154 437 G CA 1.143 46.371 45.100 0.214 0.000 0.767 437 G HN 0.302 nan 8.290 nan 0.000 0.552 438 M N -0.540 119.151 119.600 0.151 0.000 2.080 438 M HA 0.021 4.327 4.480 -0.289 0.000 0.260 438 M C 2.349 178.695 176.300 0.077 0.000 1.068 438 M CA 1.377 56.708 55.300 0.051 0.000 1.109 438 M CB -0.488 31.899 32.600 -0.356 0.000 1.342 438 M HN 0.294 nan 8.290 nan 0.000 0.405 439 F N 1.403 121.135 119.950 -0.363 0.000 2.095 439 F HA -0.309 4.139 4.527 -0.133 0.000 0.298 439 F C 2.158 177.868 175.800 -0.150 0.000 1.104 439 F CA 2.021 59.771 58.000 -0.416 0.000 1.232 439 F CB -0.239 38.158 39.000 -1.005 0.000 0.987 439 F HN 0.182 nan 8.300 nan 0.000 0.475 440 N N -0.479 118.068 118.700 -0.255 0.000 2.084 440 N HA -0.254 4.313 4.740 -0.289 0.000 0.190 440 N C 1.802 177.159 175.510 -0.255 0.000 1.030 440 N CA 1.966 54.822 53.050 -0.324 0.000 0.849 440 N CB -0.740 37.629 38.487 -0.196 0.000 1.012 440 N HN 0.483 nan 8.380 nan 0.000 0.423 441 Y N 0.239 120.492 120.300 -0.078 0.000 2.165 441 Y HA -0.106 4.267 4.550 -0.295 0.000 0.286 441 Y C 2.110 177.969 175.900 -0.068 0.000 1.155 441 Y CA 1.160 59.230 58.100 -0.051 0.000 1.164 441 Y CB -0.060 38.474 38.460 0.123 0.000 0.978 441 Y HN 0.138 nan 8.280 nan 0.000 0.513 442 I N -1.735 118.912 120.570 0.129 0.000 2.286 442 I HA -0.301 3.696 4.170 -0.289 0.000 0.245 442 I C 2.242 178.314 176.117 -0.074 0.000 1.104 442 I CA 0.583 61.914 61.300 0.051 0.000 1.397 442 I CB -0.413 37.626 38.000 0.064 0.000 1.072 442 I HN 0.292 nan 8.210 nan 0.000 0.417 443 C N 0.919 120.060 119.300 -0.264 0.000 2.413 443 C HA -0.157 4.129 4.460 -0.289 0.000 0.276 443 C C 2.600 177.502 174.990 -0.146 0.000 1.248 443 C CA 0.942 59.798 59.018 -0.271 0.000 1.742 443 C CB -1.438 26.015 27.740 -0.479 0.000 2.017 443 C HN 0.552 nan 8.230 nan 0.000 0.481 444 N N -0.175 118.420 118.700 -0.175 0.000 2.166 444 N HA -0.129 4.438 4.740 -0.289 0.000 0.186 444 N C 1.425 176.851 175.510 -0.140 0.000 1.019 444 N CA 1.387 54.326 53.050 -0.185 0.000 0.856 444 N CB -0.803 37.501 38.487 -0.305 0.000 0.993 444 N HN 0.763 nan 8.380 nan 0.000 0.426 445 H N 0.287 119.228 119.070 -0.215 0.000 2.293 445 H HA -0.020 4.363 4.556 -0.288 0.000 0.300 445 H C 1.845 177.222 175.328 0.082 0.000 1.082 445 H CA 1.685 57.699 56.048 -0.057 0.000 1.308 445 H CB 0.028 29.800 29.762 0.016 0.000 1.375 445 H HN -0.102 nan 8.280 nan 0.000 0.495 446 V N 1.003 121.076 119.914 0.264 0.000 2.282 446 V HA -0.294 3.652 4.120 -0.289 0.000 0.249 446 V C 2.497 178.675 176.094 0.139 0.000 1.057 446 V CA 2.361 64.768 62.300 0.179 0.000 1.032 446 V CB -0.554 31.300 31.823 0.052 0.000 0.645 446 V HN 0.440 nan 8.190 nan 0.000 0.447 447 K N -1.129 119.324 120.400 0.087 0.000 2.057 447 K HA -0.215 3.931 4.320 -0.289 0.000 0.206 447 K C 2.269 178.924 176.600 0.093 0.000 1.050 447 K CA 1.752 58.076 56.287 0.062 0.000 0.935 447 K CB -0.324 32.190 32.500 0.023 0.000 0.715 447 K HN 0.527 nan 8.250 nan 0.000 0.439 448 Y N 0.779 121.094 120.300 0.026 0.000 2.114 448 Y HA -0.206 4.170 4.550 -0.291 0.000 0.284 448 Y C 2.001 177.959 175.900 0.098 0.000 1.143 448 Y CA 1.888 60.031 58.100 0.072 0.000 1.135 448 Y CB -0.413 38.132 38.460 0.142 0.000 0.980 448 Y HN 0.149 nan 8.280 nan 0.000 0.499 449 A N -0.835 122.124 122.820 0.232 0.000 1.933 449 A HA -0.149 3.997 4.320 -0.289 0.000 0.218 449 A C 2.186 179.815 177.584 0.075 0.000 1.175 449 A CA 2.160 54.294 52.037 0.161 0.000 0.628 449 A CB -1.233 17.931 19.000 0.274 0.000 0.814 449 A HN 0.529 nan 8.150 nan 0.000 0.444 450 T N -0.366 114.235 114.554 0.077 0.000 2.770 450 T HA -0.080 4.097 4.350 -0.289 0.000 0.263 450 T C 1.079 175.781 174.700 0.003 0.000 1.039 450 T CA 1.231 63.369 62.100 0.063 0.000 1.142 450 T CB -0.362 68.546 68.868 0.067 0.000 0.868 450 T HN 0.642 nan 8.240 nan 0.000 0.435 451 N N 1.221 119.894 118.700 -0.045 0.000 2.727 451 N HA -0.229 4.337 4.740 -0.289 0.000 0.249 451 N C -0.313 175.168 175.510 -0.048 0.000 1.048 451 N CA 0.798 53.796 53.050 -0.086 0.000 0.714 451 N CB -1.564 36.827 38.487 -0.160 0.000 0.959 451 N HN 0.606 nan 8.380 nan 0.000 0.544 452 K N -2.766 117.619 120.400 -0.025 0.000 3.088 452 K HA -0.225 3.922 4.320 -0.289 0.000 0.273 452 K C 1.029 177.615 176.600 -0.023 0.000 1.111 452 K CA 1.036 57.311 56.287 -0.020 0.000 0.803 452 K CB -1.818 30.667 32.500 -0.025 0.000 1.226 452 K HN 0.989 nan 8.250 nan 0.000 0.485 453 G N 0.665 109.458 108.800 -0.011 0.000 2.238 453 G HA2 -0.309 3.478 3.960 -0.289 0.000 0.217 453 G HA3 -0.309 3.478 3.960 -0.289 0.000 0.217 453 G C -0.156 174.733 174.900 -0.018 0.000 0.996 453 G CA 0.107 45.202 45.100 -0.008 0.000 0.632 453 G HN 0.460 nan 8.290 nan 0.000 0.503 454 N N 1.399 120.075 118.700 -0.040 0.000 3.034 454 N HA 0.457 5.024 4.740 -0.289 0.000 0.265 454 N C 0.574 176.051 175.510 -0.056 0.000 1.166 454 N CA -0.479 52.528 53.050 -0.071 0.000 1.081 454 N CB -0.125 38.315 38.487 -0.077 0.000 1.378 454 N HN 0.338 nan 8.380 nan 0.000 0.520 455 L N 2.304 123.517 121.223 -0.016 0.000 2.456 455 L HA 0.235 4.402 4.340 -0.289 0.000 0.272 455 L C 0.594 177.572 176.870 0.181 0.000 1.189 455 L CA 0.123 55.031 54.840 0.114 0.000 0.846 455 L CB 0.462 42.687 42.059 0.276 0.000 1.111 455 L HN 0.350 nan 8.230 nan 0.000 0.475 456 R N 1.503 122.109 120.500 0.176 0.000 2.561 456 R HA 0.362 4.529 4.340 -0.289 0.000 0.297 456 R C -0.775 175.682 176.300 0.262 0.000 0.969 456 R CA -0.646 55.578 56.100 0.207 0.000 0.879 456 R CB 2.107 32.394 30.300 -0.022 0.000 1.178 456 R HN 0.570 nan 8.270 nan 0.000 0.445 457 S N 1.447 117.312 115.700 0.275 0.000 2.549 457 S HA 0.475 4.772 4.470 -0.289 0.000 0.283 457 S C -0.262 174.392 174.600 0.091 0.000 1.320 457 S CA -0.244 58.022 58.200 0.110 0.000 1.058 457 S CB 1.227 64.457 63.200 0.051 0.000 0.882 457 S HN 0.699 nan 8.310 nan 0.000 0.498 458 A N 2.608 125.441 122.820 0.022 0.000 2.606 458 A HA 0.823 4.970 4.320 -0.289 0.000 0.293 458 A C -1.260 176.345 177.584 0.035 0.000 1.082 458 A CA -0.664 51.320 52.037 -0.088 0.000 0.685 458 A CB 1.176 20.042 19.000 -0.224 0.000 1.284 458 A HN 0.800 nan 8.150 nan 0.000 0.408 459 I N 0.361 120.942 120.570 0.018 0.000 2.686 459 I HA 0.669 4.666 4.170 -0.289 0.000 0.295 459 I C -1.094 175.136 176.117 0.188 0.000 1.114 459 I CA -0.146 61.289 61.300 0.224 0.000 1.038 459 I CB 2.441 40.525 38.000 0.139 0.000 1.238 459 I HN 0.604 nan 8.210 nan 0.000 0.420 460 T N 7.748 122.451 114.554 0.248 0.000 2.792 460 T HA 0.576 4.752 4.350 -0.289 0.000 0.280 460 T C -0.444 174.075 174.700 -0.301 0.000 0.990 460 T CA -0.244 61.854 62.100 -0.004 0.000 0.960 460 T CB 0.994 69.872 68.868 0.017 0.000 0.939 460 T HN 0.302 nan 8.240 nan 0.000 0.439 461 I N 4.099 124.393 120.570 -0.459 0.000 2.390 461 I HA 0.400 4.397 4.170 -0.289 0.000 0.283 461 I C -0.480 175.296 176.117 -0.569 0.000 1.016 461 I CA -0.695 60.346 61.300 -0.432 0.000 1.151 461 I CB 0.692 38.420 38.000 -0.453 0.000 1.293 461 I HN 0.463 nan 8.210 nan 0.000 0.458 462 F N 6.582 126.441 119.950 -0.152 0.000 2.368 462 F HA 0.402 4.761 4.527 -0.280 0.000 0.308 462 F C -1.822 173.830 175.800 -0.246 0.000 1.198 462 F CA -2.208 55.620 58.000 -0.286 0.000 1.130 462 F CB -0.280 38.578 39.000 -0.235 0.000 1.300 462 F HN 0.218 nan 8.300 nan 0.000 0.537 463 P HA -0.004 nan 4.420 nan 0.000 0.266 463 P C -0.956 176.301 177.300 -0.071 0.000 1.195 463 P CA -0.186 62.754 63.100 -0.267 0.000 0.768 463 P CB 0.234 31.615 31.700 -0.532 0.000 0.838 464 Q N 2.902 122.632 119.800 -0.117 0.000 2.454 464 Q HA 0.126 4.292 4.340 -0.289 0.000 0.247 464 Q C 0.130 176.012 176.000 -0.196 0.000 1.028 464 Q CA -0.512 55.020 55.803 -0.451 0.000 0.910 464 Q CB 0.684 28.872 28.738 -0.916 0.000 1.276 464 Q HN 0.314 nan 8.270 nan 0.000 0.489 465 R N 0.442 120.823 120.500 -0.198 0.000 2.640 465 R HA -0.007 4.160 4.340 -0.289 0.000 0.270 465 R C 0.273 176.528 176.300 -0.075 0.000 1.024 465 R CA 1.084 57.143 56.100 -0.069 0.000 1.085 465 R CB 0.507 30.763 30.300 -0.074 0.000 0.963 465 R HN 0.970 nan 8.270 nan 0.000 0.426 466 T N -0.583 113.966 114.554 -0.007 0.000 3.422 466 T HA 0.006 4.183 4.350 -0.289 0.000 0.192 466 T C 0.954 175.653 174.700 -0.002 0.000 0.857 466 T CA 0.251 62.338 62.100 -0.022 0.000 1.400 466 T CB -0.367 68.482 68.868 -0.031 0.000 1.864 466 T HN 0.704 nan 8.240 nan 0.000 0.415 467 D N 0.829 121.247 120.400 0.030 0.000 2.349 467 D HA 0.276 4.743 4.640 -0.289 0.000 0.215 467 D C 1.644 177.983 176.300 0.063 0.000 1.016 467 D CA 0.797 54.826 54.000 0.047 0.000 0.870 467 D CB -0.497 40.340 40.800 0.063 0.000 0.917 467 D HN 0.992 nan 8.370 nan 0.000 0.524 468 G N 0.601 109.447 108.800 0.076 0.000 2.176 468 G HA2 -0.326 3.460 3.960 -0.289 0.000 0.253 468 G HA3 -0.326 3.460 3.960 -0.289 0.000 0.253 468 G C 0.940 175.879 174.900 0.065 0.000 0.979 468 G CA 0.302 45.436 45.100 0.057 0.000 0.641 468 G HN 0.434 nan 8.290 nan 0.000 0.530 469 K N -0.259 120.213 120.400 0.121 0.000 2.373 469 K HA 0.255 4.402 4.320 -0.289 0.000 0.202 469 K C 0.362 176.881 176.600 -0.135 0.000 1.025 469 K CA 0.072 56.372 56.287 0.022 0.000 1.115 469 K CB 0.241 32.747 32.500 0.011 0.000 0.858 469 K HN 0.531 nan 8.250 nan 0.000 0.525 470 H N -0.294 118.787 119.070 0.018 0.000 2.790 470 H HA 0.177 4.559 4.556 -0.290 0.000 0.232 470 H C -1.243 174.104 175.328 0.031 0.000 1.313 470 H CA -0.830 55.224 56.048 0.009 0.000 1.011 470 H CB 0.257 30.040 29.762 0.035 0.000 2.105 470 H HN -0.022 nan 8.280 nan 0.000 0.580 471 D N 0.486 120.944 120.400 0.096 0.000 2.424 471 D HA 0.032 4.498 4.640 -0.289 0.000 0.244 471 D C -0.021 176.325 176.300 0.075 0.000 1.134 471 D CA 0.268 54.345 54.000 0.128 0.000 0.881 471 D CB 0.478 41.322 40.800 0.074 0.000 1.191 471 D HN 0.116 nan 8.370 nan 0.000 0.445 472 F N 2.590 122.568 119.950 0.047 0.000 2.427 472 F HA 0.351 4.702 4.527 -0.294 0.000 0.352 472 F C 1.065 176.882 175.800 0.028 0.000 1.100 472 F CA -0.086 57.924 58.000 0.017 0.000 1.191 472 F CB 0.645 39.660 39.000 0.026 0.000 1.128 472 F HN -0.130 nan 8.300 nan 0.000 0.533 473 R N 1.853 122.438 120.500 0.142 0.000 2.651 473 R HA 0.478 4.644 4.340 -0.289 0.000 0.278 473 R C -1.666 174.740 176.300 0.177 0.000 1.010 473 R CA -0.960 55.232 56.100 0.154 0.000 0.896 473 R CB 2.067 32.455 30.300 0.146 0.000 1.211 473 R HN 0.345 nan 8.270 nan 0.000 0.456 474 V N 3.336 123.339 119.914 0.147 0.000 2.385 474 V HA 0.110 4.057 4.120 -0.289 0.000 0.269 474 V C 0.624 176.875 176.094 0.262 0.000 1.043 474 V CA -0.390 62.005 62.300 0.158 0.000 0.906 474 V CB 0.972 32.837 31.823 0.070 0.000 0.995 474 V HN 0.729 nan 8.190 nan 0.000 0.467 475 W N 2.473 123.804 121.300 0.051 0.000 2.388 475 W HA -0.042 4.461 4.660 -0.261 0.000 0.294 475 W C 1.148 177.724 176.519 0.095 0.000 1.212 475 W CA 0.019 57.472 57.345 0.179 0.000 1.271 475 W CB -0.693 28.993 29.460 0.376 0.000 1.126 475 W HN 0.543 nan 8.180 nan 0.000 0.535 476 N N 0.186 118.946 118.700 0.101 0.000 2.395 476 N HA -0.027 4.540 4.740 -0.289 0.000 0.246 476 N C 1.319 176.673 175.510 -0.260 0.000 1.246 476 N CA 0.991 53.796 53.050 -0.409 0.000 0.879 476 N CB 0.541 38.852 38.487 -0.294 0.000 1.098 476 N HN -0.066 nan 8.380 nan 0.000 0.444 477 S N 0.864 116.382 115.700 -0.304 0.000 2.414 477 S HA -0.051 4.245 4.470 -0.289 0.000 0.227 477 S C 0.297 174.791 174.600 -0.177 0.000 1.022 477 S CA 0.663 58.760 58.200 -0.172 0.000 0.958 477 S CB 0.026 63.178 63.200 -0.079 0.000 0.797 477 S HN 0.663 nan 8.310 nan 0.000 0.493 478 Q N -0.613 119.063 119.800 -0.207 0.000 2.423 478 Q HA 0.531 4.698 4.340 -0.289 0.000 0.278 478 Q C 0.287 176.137 176.000 -0.250 0.000 1.097 478 Q CA -0.556 55.114 55.803 -0.222 0.000 0.809 478 Q CB 1.988 30.626 28.738 -0.167 0.000 1.391 478 Q HN 0.089 nan 8.270 nan 0.000 0.428 479 L N 0.563 121.634 121.223 -0.253 0.000 2.079 479 L HA -0.037 4.129 4.340 -0.289 0.000 0.210 479 L C 0.518 177.228 176.870 -0.267 0.000 1.081 479 L CA 1.374 56.083 54.840 -0.219 0.000 0.752 479 L CB -0.066 41.867 42.059 -0.211 0.000 0.896 479 L HN 0.498 nan 8.230 nan 0.000 0.433 480 I N -0.155 120.167 120.570 -0.414 0.000 2.410 480 I HA 0.355 4.352 4.170 -0.289 0.000 0.286 480 I C -0.358 175.165 176.117 -0.990 0.000 1.009 480 I CA -0.321 60.580 61.300 -0.665 0.000 1.111 480 I CB 1.438 38.976 38.000 -0.770 0.000 1.262 480 I HN 0.075 nan 8.210 nan 0.000 0.443 481 R N 4.226 124.284 120.500 -0.736 0.000 2.734 481 R HA 0.516 4.682 4.340 -0.289 0.000 0.271 481 R C -1.680 174.379 176.300 -0.402 0.000 1.021 481 R CA -1.052 54.708 56.100 -0.567 0.000 0.893 481 R CB 2.374 32.555 30.300 -0.199 0.000 1.244 481 R HN 0.359 nan 8.270 nan 0.000 0.464 482 Y N 0.196 120.531 120.300 0.058 0.000 2.352 482 Y HA 0.500 4.878 4.550 -0.288 0.000 0.326 482 Y C 0.804 176.772 175.900 0.113 0.000 1.166 482 Y CA -0.800 57.388 58.100 0.148 0.000 1.182 482 Y CB 1.537 40.184 38.460 0.313 0.000 1.216 482 Y HN 0.637 nan 8.280 nan 0.000 0.474 483 A N 1.462 124.448 122.820 0.277 0.000 2.406 483 A HA 0.596 4.743 4.320 -0.289 0.000 0.243 483 A C 0.385 177.882 177.584 -0.144 0.000 1.082 483 A CA 0.342 52.388 52.037 0.015 0.000 0.786 483 A CB -0.202 18.824 19.000 0.043 0.000 1.029 483 A HN 0.881 nan 8.150 nan 0.000 0.495 484 G N -0.647 107.929 108.800 -0.373 0.000 2.591 484 G HA2 0.609 4.396 3.960 -0.289 0.000 0.306 484 G HA3 0.609 4.396 3.960 -0.289 0.000 0.306 484 G C -1.534 173.053 174.900 -0.522 0.000 1.334 484 G CA -0.361 44.543 45.100 -0.328 0.000 0.981 484 G HN 0.573 nan 8.290 nan 0.000 0.491 485 Y N 0.453 120.774 120.300 0.036 0.000 2.421 485 Y HA 0.435 4.810 4.550 -0.291 0.000 0.339 485 Y C 0.381 176.283 175.900 0.004 0.000 0.996 485 Y CA -1.127 56.989 58.100 0.026 0.000 1.046 485 Y CB 2.277 40.750 38.460 0.022 0.000 1.226 485 Y HN 0.240 nan 8.280 nan 0.000 0.445 486 K N 3.378 123.865 120.400 0.146 0.000 2.276 486 K HA 0.242 4.388 4.320 -0.289 0.000 0.283 486 K C -0.429 176.214 176.600 0.073 0.000 1.044 486 K CA -0.576 55.761 56.287 0.082 0.000 0.944 486 K CB 0.815 33.346 32.500 0.052 0.000 1.012 486 K HN 0.623 nan 8.250 nan 0.000 0.472 487 Q N 2.326 122.153 119.800 0.046 0.000 2.230 487 Q HA 0.169 4.336 4.340 -0.289 0.000 0.248 487 Q C -1.881 174.126 176.000 0.010 0.000 0.915 487 Q CA -1.868 53.948 55.803 0.023 0.000 0.900 487 Q CB 1.105 29.851 28.738 0.014 0.000 1.229 487 Q HN 0.314 nan 8.270 nan 0.000 0.439 488 P HA -0.084 nan 4.420 nan 0.000 0.251 488 P C 0.178 177.475 177.300 -0.005 0.000 1.251 488 P CA 0.899 63.996 63.100 -0.004 0.000 0.763 488 P CB 0.139 31.831 31.700 -0.013 0.000 1.067 489 D N -2.587 117.811 120.400 -0.002 0.000 2.500 489 D HA 0.119 4.586 4.640 -0.289 0.000 0.217 489 D C 1.286 177.586 176.300 0.001 0.000 1.159 489 D CA 0.362 54.361 54.000 -0.003 0.000 0.828 489 D CB 0.082 40.879 40.800 -0.006 0.000 1.039 489 D HN 0.155 nan 8.370 nan 0.000 0.512 490 G N 0.855 109.658 108.800 0.005 0.000 2.259 490 G HA2 -0.274 3.513 3.960 -0.289 0.000 0.217 490 G HA3 -0.274 3.513 3.960 -0.289 0.000 0.217 490 G C 0.520 175.425 174.900 0.009 0.000 1.001 490 G CA 0.337 45.441 45.100 0.008 0.000 0.627 490 G HN 0.765 nan 8.290 nan 0.000 0.501 491 S N -0.067 115.637 115.700 0.007 0.000 2.661 491 S HA 0.708 5.005 4.470 -0.289 0.000 0.265 491 S C 0.006 174.613 174.600 0.011 0.000 1.225 491 S CA 0.662 58.866 58.200 0.006 0.000 0.986 491 S CB 1.702 64.903 63.200 0.002 0.000 1.008 491 S HN 0.709 nan 8.310 nan 0.000 0.565 492 T N 1.387 115.943 114.554 0.003 0.000 2.807 492 T HA 0.539 4.716 4.350 -0.289 0.000 0.279 492 T C -0.859 173.839 174.700 -0.004 0.000 0.993 492 T CA -0.520 61.583 62.100 0.005 0.000 0.970 492 T CB 1.118 69.975 68.868 -0.019 0.000 0.950 492 T HN 0.595 nan 8.240 nan 0.000 0.441 493 L N 3.326 124.576 121.223 0.045 0.000 2.295 493 L HA 0.770 4.937 4.340 -0.289 0.000 0.285 493 L C 0.580 177.483 176.870 0.054 0.000 1.035 493 L CA 1.032 55.903 54.840 0.051 0.000 0.806 493 L CB 0.179 42.297 42.059 0.098 0.000 1.214 493 L HN 0.994 nan 8.230 nan 0.000 0.426 494 G N 3.685 112.439 108.800 -0.076 0.000 2.508 494 G HA2 -0.210 3.577 3.960 -0.289 0.000 0.220 494 G HA3 -0.210 3.577 3.960 -0.289 0.000 0.220 494 G C -0.896 173.739 174.900 -0.442 0.000 1.287 494 G CA -0.094 44.928 45.100 -0.130 0.000 0.916 494 G HN 0.855 nan 8.290 nan 0.000 0.574 495 D N 1.393 121.650 120.400 -0.237 0.000 2.336 495 D HA 0.496 4.963 4.640 -0.289 0.000 0.249 495 D C -0.919 175.307 176.300 -0.123 0.000 1.213 495 D CA -1.830 52.015 54.000 -0.257 0.000 0.870 495 D CB 1.336 42.297 40.800 0.268 0.000 1.076 495 D HN -0.000 nan 8.370 nan 0.000 0.483 496 P HA -0.055 nan 4.420 nan 0.000 0.222 496 P C 0.904 178.215 177.300 0.017 0.000 1.147 496 P CA 0.751 63.820 63.100 -0.052 0.000 0.790 496 P CB 0.234 31.906 31.700 -0.046 0.000 0.780 497 A N -0.251 122.604 122.820 0.058 0.000 2.070 497 A HA -0.156 3.991 4.320 -0.289 0.000 0.220 497 A C 1.742 179.393 177.584 0.112 0.000 1.159 497 A CA 1.533 53.632 52.037 0.104 0.000 0.656 497 A CB -0.886 18.204 19.000 0.151 0.000 0.800 497 A HN 0.155 nan 8.150 nan 0.000 0.453 498 N N -0.673 118.082 118.700 0.091 0.000 2.204 498 N HA 0.143 4.710 4.740 -0.289 0.000 0.219 498 N C 1.165 176.705 175.510 0.049 0.000 1.151 498 N CA 0.266 53.377 53.050 0.102 0.000 0.867 498 N CB 0.599 39.154 38.487 0.113 0.000 1.043 498 N HN 0.201 nan 8.380 nan 0.000 0.516 499 V N 1.045 120.969 119.914 0.017 0.000 2.255 499 V HA -0.274 3.673 4.120 -0.289 0.000 0.247 499 V C 2.552 178.633 176.094 -0.021 0.000 1.051 499 V CA 1.825 64.112 62.300 -0.022 0.000 1.018 499 V CB -0.412 31.411 31.823 0.000 0.000 0.641 499 V HN 0.357 nan 8.190 nan 0.000 0.445 500 Q N -1.119 118.687 119.800 0.010 0.000 2.084 500 Q HA -0.239 3.928 4.340 -0.289 0.000 0.202 500 Q C 2.148 178.031 176.000 -0.195 0.000 0.978 500 Q CA 2.175 57.946 55.803 -0.053 0.000 0.844 500 Q CB -0.192 28.564 28.738 0.031 0.000 0.898 500 Q HN 0.636 nan 8.270 nan 0.000 0.426 501 F N 0.645 120.413 119.950 -0.303 0.000 2.146 501 F HA -0.166 4.184 4.527 -0.295 0.000 0.298 501 F C 2.134 177.784 175.800 -0.250 0.000 1.096 501 F CA 1.803 59.561 58.000 -0.403 0.000 1.275 501 F CB -0.470 38.388 39.000 -0.238 0.000 1.008 501 F HN 0.002 nan 8.300 nan 0.000 0.480 502 T N -0.041 114.418 114.554 -0.159 0.000 2.720 502 T HA -0.235 3.942 4.350 -0.289 0.000 0.268 502 T C 1.792 176.413 174.700 -0.132 0.000 1.037 502 T CA 1.862 63.859 62.100 -0.172 0.000 1.144 502 T CB -0.370 68.404 68.868 -0.156 0.000 0.864 502 T HN 0.380 nan 8.240 nan 0.000 0.444 503 E N 0.263 120.385 120.200 -0.131 0.000 2.077 503 E HA -0.077 4.100 4.350 -0.289 0.000 0.193 503 E C 2.163 178.669 176.600 -0.156 0.000 0.989 503 E CA 0.908 57.252 56.400 -0.092 0.000 0.800 503 E CB -0.231 29.420 29.700 -0.081 0.000 0.746 503 E HN 0.493 nan 8.360 nan 0.000 0.452 504 I N 0.419 120.817 120.570 -0.287 0.000 2.252 504 I HA -0.323 3.673 4.170 -0.289 0.000 0.245 504 I C 2.465 178.406 176.117 -0.293 0.000 1.102 504 I CA 0.545 61.669 61.300 -0.293 0.000 1.385 504 I CB -0.276 37.491 38.000 -0.388 0.000 1.064 504 I HN 0.274 nan 8.210 nan 0.000 0.414 505 C N 1.005 120.040 119.300 -0.441 0.000 2.388 505 C HA -0.204 4.083 4.460 -0.289 0.000 0.277 505 C C 2.732 177.708 174.990 -0.023 0.000 1.210 505 C CA 0.891 59.716 59.018 -0.322 0.000 1.743 505 C CB -0.924 26.524 27.740 -0.487 0.000 2.047 505 C HN 0.431 nan 8.230 nan 0.000 0.458 506 I N 0.144 120.763 120.570 0.081 0.000 2.208 506 I HA -0.299 3.697 4.170 -0.289 0.000 0.245 506 I C 2.718 178.826 176.117 -0.014 0.000 1.097 506 I CA 1.689 63.047 61.300 0.098 0.000 1.363 506 I CB -0.686 37.370 38.000 0.095 0.000 1.051 506 I HN 0.463 nan 8.210 nan 0.000 0.413 507 Q N 0.239 119.997 119.800 -0.071 0.000 2.234 507 Q HA -0.216 3.951 4.340 -0.289 0.000 0.206 507 Q C 1.747 177.658 176.000 -0.149 0.000 0.980 507 Q CA 1.170 56.901 55.803 -0.120 0.000 0.869 507 Q CB 0.176 28.822 28.738 -0.154 0.000 0.912 507 Q HN 0.456 nan 8.270 nan 0.000 0.436 508 Q N -1.815 117.902 119.800 -0.138 0.000 2.320 508 Q HA 0.129 4.296 4.340 -0.289 0.000 0.201 508 Q C 0.731 176.674 176.000 -0.096 0.000 0.910 508 Q CA 0.775 56.492 55.803 -0.143 0.000 0.946 508 Q CB 1.504 30.154 28.738 -0.148 0.000 1.062 508 Q HN 0.534 nan 8.270 nan 0.000 0.503 509 G N 0.128 108.896 108.800 -0.053 0.000 2.211 509 G HA2 -0.212 3.575 3.960 -0.289 0.000 0.201 509 G HA3 -0.212 3.575 3.960 -0.289 0.000 0.201 509 G C -0.382 174.540 174.900 0.037 0.000 0.997 509 G CA -0.307 44.775 45.100 -0.031 0.000 0.652 509 G HN 0.314 nan 8.290 nan 0.000 0.500 510 W N 3.299 124.524 121.300 -0.125 0.000 2.295 510 W HA 0.540 5.021 4.660 -0.300 0.000 0.335 510 W C 0.458 176.942 176.519 -0.058 0.000 1.351 510 W CA -0.085 57.202 57.345 -0.096 0.000 1.273 510 W CB 0.477 29.878 29.460 -0.099 0.000 1.214 510 W HN 0.064 nan 8.180 nan 0.000 0.563 511 K N 6.176 126.281 120.400 -0.492 0.000 2.250 511 K HA 0.456 4.603 4.320 -0.289 0.000 0.280 511 K C 0.044 175.991 176.600 -1.088 0.000 1.098 511 K CA -0.419 55.527 56.287 -0.568 0.000 0.916 511 K CB 0.337 32.640 32.500 -0.329 0.000 1.209 511 K HN 0.477 nan 8.250 nan 0.000 0.461 512 A N 4.333 126.540 122.820 -1.022 0.000 2.409 512 A HA 0.240 4.386 4.320 -0.289 0.000 0.262 512 A C -1.565 175.665 177.584 -0.590 0.000 1.113 512 A CA -1.167 50.162 52.037 -1.179 0.000 0.790 512 A CB 0.177 18.904 19.000 -0.454 0.000 1.046 512 A HN 0.503 nan 8.150 nan 0.000 0.496 513 P HA -0.020 nan 4.420 nan 0.000 0.223 513 P C 0.297 177.471 177.300 -0.211 0.000 1.151 513 P CA 0.264 63.246 63.100 -0.196 0.000 0.787 513 P CB 0.087 31.771 31.700 -0.026 0.000 0.788 514 R N -1.358 118.946 120.500 -0.325 0.000 3.332 514 R HA -0.100 4.066 4.340 -0.289 0.000 0.263 514 R C 0.437 176.583 176.300 -0.257 0.000 1.053 514 R CA 0.282 56.005 56.100 -0.628 0.000 0.705 514 R CB -1.839 28.099 30.300 -0.603 0.000 1.166 514 R HN 0.372 nan 8.270 nan 0.000 0.427 515 G N -1.017 107.781 108.800 -0.004 0.000 2.932 515 G HA2 0.403 4.190 3.960 -0.289 0.000 0.283 515 G HA3 0.403 4.190 3.960 -0.289 0.000 0.283 515 G C 0.121 175.104 174.900 0.139 0.000 1.336 515 G CA -0.463 44.678 45.100 0.068 0.000 1.056 515 G HN 0.207 nan 8.290 nan 0.000 0.522 516 R N -1.437 119.071 120.500 0.013 0.000 2.246 516 R HA 0.224 4.391 4.340 -0.289 0.000 0.199 516 R C -0.237 175.745 176.300 -0.530 0.000 0.984 516 R CA 0.480 56.446 56.100 -0.223 0.000 1.015 516 R CB -0.023 30.067 30.300 -0.350 0.000 0.930 516 R HN 0.362 nan 8.270 nan 0.000 0.475 517 F N 1.124 121.086 119.950 0.020 0.000 2.566 517 F HA 0.279 4.631 4.527 -0.291 0.000 0.347 517 F C -1.101 174.747 175.800 0.080 0.000 1.515 517 F CA -1.116 56.673 58.000 -0.352 0.000 1.103 517 F CB 0.988 39.638 39.000 -0.583 0.000 1.385 517 F HN -0.206 nan 8.300 nan 0.000 0.560 518 D N 1.812 122.488 120.400 0.459 0.000 2.313 518 D HA 0.195 4.662 4.640 -0.289 0.000 0.239 518 D C 0.170 176.824 176.300 0.589 0.000 1.142 518 D CA 0.056 54.374 54.000 0.530 0.000 0.847 518 D CB 2.234 43.386 40.800 0.588 0.000 1.082 518 D HN -0.043 nan 8.370 nan 0.000 0.480 519 V N 3.808 124.005 119.914 0.472 0.000 2.493 519 V HA -0.037 3.909 4.120 -0.289 0.000 0.292 519 V C 1.043 177.200 176.094 0.105 0.000 1.016 519 V CA -0.175 62.247 62.300 0.203 0.000 1.097 519 V CB 0.077 31.967 31.823 0.111 0.000 0.947 519 V HN 0.356 nan 8.190 nan 0.000 0.479 520 L N 8.636 129.817 121.223 -0.071 0.000 2.467 520 L HA 0.283 4.450 4.340 -0.289 0.000 0.270 520 L C -1.649 175.035 176.870 -0.309 0.000 1.205 520 L CA -1.223 53.434 54.840 -0.305 0.000 0.828 520 L CB 0.608 42.586 42.059 -0.136 0.000 1.101 520 L HN 0.487 nan 8.230 nan 0.000 0.479 521 P HA 0.187 nan 4.420 nan 0.000 0.276 521 P C -0.988 176.241 177.300 -0.118 0.000 1.252 521 P CA -0.505 62.394 63.100 -0.337 0.000 0.802 521 P CB 0.797 32.157 31.700 -0.567 0.000 1.035 522 L N 1.059 122.280 121.223 -0.003 0.000 2.349 522 L HA 0.324 4.491 4.340 -0.289 0.000 0.275 522 L C 0.615 177.537 176.870 0.085 0.000 1.115 522 L CA -0.463 54.436 54.840 0.099 0.000 0.820 522 L CB 0.149 42.308 42.059 0.166 0.000 1.135 522 L HN 0.216 nan 8.230 nan 0.000 0.445 523 L N 5.199 126.512 121.223 0.151 0.000 2.301 523 L HA 0.475 4.642 4.340 -0.289 0.000 0.278 523 L C -0.773 176.072 176.870 -0.041 0.000 1.022 523 L CA -0.292 54.550 54.840 0.003 0.000 0.854 523 L CB 1.006 43.087 42.059 0.038 0.000 1.226 523 L HN 0.484 nan 8.230 nan 0.000 0.429 524 L N 4.035 125.220 121.223 -0.062 0.000 2.329 524 L HA 0.507 4.674 4.340 -0.289 0.000 0.279 524 L C -0.261 176.490 176.870 -0.200 0.000 1.014 524 L CA -0.434 54.367 54.840 -0.066 0.000 0.814 524 L CB 1.867 43.926 42.059 -0.001 0.000 1.257 524 L HN 0.539 nan 8.230 nan 0.000 0.424 525 Q N 2.875 122.559 119.800 -0.193 0.000 2.341 525 Q HA 0.707 4.874 4.340 -0.289 0.000 0.268 525 Q C -1.408 174.397 176.000 -0.325 0.000 1.013 525 Q CA -0.614 55.039 55.803 -0.250 0.000 0.798 525 Q CB 2.025 30.689 28.738 -0.124 0.000 1.253 525 Q HN 0.779 nan 8.270 nan 0.000 0.457 526 A N 4.208 126.761 122.820 -0.444 0.000 2.318 526 A HA 0.379 4.526 4.320 -0.289 0.000 0.324 526 A C 0.188 177.259 177.584 -0.855 0.000 1.170 526 A CA -0.351 51.130 52.037 -0.927 0.000 0.810 526 A CB 0.646 19.361 19.000 -0.475 0.000 1.198 526 A HN 1.139 nan 8.150 nan 0.000 0.484 527 N N 0.922 118.826 118.700 -1.326 0.000 2.725 527 N HA -0.250 4.317 4.740 -0.289 0.000 0.249 527 N C 0.991 176.376 175.510 -0.208 0.000 1.103 527 N CA 1.263 54.041 53.050 -0.454 0.000 0.707 527 N CB -0.659 37.732 38.487 -0.159 0.000 1.043 527 N HN 2.198 nan 8.380 nan 0.000 0.553 528 G N -1.252 107.405 108.800 -0.238 0.000 2.184 528 G HA2 -0.327 3.460 3.960 -0.289 0.000 0.264 528 G HA3 -0.327 3.460 3.960 -0.289 0.000 0.264 528 G C 0.179 175.024 174.900 -0.092 0.000 0.975 528 G CA 0.510 45.523 45.100 -0.146 0.000 0.642 528 G HN 0.564 nan 8.290 nan 0.000 0.536 529 N N 1.261 119.876 118.700 -0.142 0.000 2.371 529 N HA 0.251 4.818 4.740 -0.289 0.000 0.243 529 N C 0.002 175.454 175.510 -0.096 0.000 1.287 529 N CA -0.146 52.850 53.050 -0.090 0.000 0.911 529 N CB 0.285 38.712 38.487 -0.100 0.000 1.142 529 N HN 0.185 nan 8.380 nan 0.000 0.451 530 D N 1.455 121.834 120.400 -0.035 0.000 2.455 530 D HA 0.084 4.551 4.640 -0.289 0.000 0.241 530 D C -1.818 174.297 176.300 -0.308 0.000 1.138 530 D CA -0.460 53.470 54.000 -0.118 0.000 0.877 530 D CB 0.149 41.011 40.800 0.104 0.000 1.187 530 D HN 0.282 nan 8.370 nan 0.000 0.451 531 P HA 0.086 nan 4.420 nan 0.000 0.269 531 P C -0.560 176.502 177.300 -0.397 0.000 1.215 531 P CA -0.064 62.616 63.100 -0.700 0.000 0.780 531 P CB 1.133 31.911 31.700 -1.536 0.000 0.898 532 E N 0.701 120.723 120.200 -0.296 0.000 2.277 532 E HA 0.475 4.652 4.350 -0.289 0.000 0.266 532 E C -0.685 175.643 176.600 -0.453 0.000 0.901 532 E CA -1.070 55.133 56.400 -0.330 0.000 0.782 532 E CB 1.776 31.292 29.700 -0.306 0.000 1.228 532 E HN 0.343 nan 8.360 nan 0.000 0.424 533 L N 2.607 123.451 121.223 -0.631 0.000 2.292 533 L HA 0.434 4.600 4.340 -0.289 0.000 0.284 533 L C -1.235 175.050 176.870 -0.974 0.000 1.065 533 L CA -0.148 54.354 54.840 -0.564 0.000 0.806 533 L CB 0.265 42.109 42.059 -0.359 0.000 1.175 533 L HN 0.430 nan 8.230 nan 0.000 0.431 534 F N 1.499 121.232 119.950 -0.362 0.000 2.569 534 F HA 0.378 4.181 4.527 -1.205 0.000 0.312 534 F C -0.141 175.420 175.800 -0.398 0.000 1.109 534 F CA -0.804 56.833 58.000 -0.605 0.000 0.919 534 F CB 1.880 40.197 39.000 -1.138 0.000 1.211 534 F HN 0.272 nan 8.300 nan 0.000 0.446 535 Q N 2.860 122.570 119.800 -0.150 0.000 2.278 535 Q HA 0.520 4.686 4.340 -0.289 0.000 0.257 535 Q C -0.606 175.541 176.000 0.244 0.000 0.928 535 Q CA -0.257 55.577 55.803 0.052 0.000 0.932 535 Q CB 0.947 29.755 28.738 0.116 0.000 1.221 535 Q HN 0.573 nan 8.270 nan 0.000 0.434 536 I N 6.540 127.289 120.570 0.299 0.000 2.683 536 I HA 0.058 4.055 4.170 -0.289 0.000 0.286 536 I C -1.799 174.463 176.117 0.242 0.000 1.175 536 I CA -1.629 59.873 61.300 0.336 0.000 1.429 536 I CB 0.373 38.469 38.000 0.160 0.000 1.371 536 I HN 0.536 nan 8.210 nan 0.000 0.569 537 P HA 0.000 nan 4.420 nan 0.000 0.260 537 P C -1.971 175.397 177.300 0.114 0.000 1.185 537 P CA -0.693 62.502 63.100 0.158 0.000 0.763 537 P CB 0.095 31.861 31.700 0.111 0.000 0.776 538 P HA -0.227 nan 4.420 nan 0.000 0.216 538 P C 1.349 178.695 177.300 0.076 0.000 1.150 538 P CA 1.441 64.600 63.100 0.099 0.000 0.843 538 P CB -0.198 31.563 31.700 0.101 0.000 0.787 539 E N -0.002 120.238 120.200 0.066 0.000 2.472 539 E HA -0.118 4.059 4.350 -0.289 0.000 0.200 539 E C 1.516 178.141 176.600 0.041 0.000 1.046 539 E CA 0.895 57.324 56.400 0.049 0.000 0.871 539 E CB -0.951 28.774 29.700 0.042 0.000 0.806 539 E HN 0.328 nan 8.360 nan 0.000 0.533 540 L N 0.759 122.009 121.223 0.044 0.000 2.477 540 L HA 0.136 4.302 4.340 -0.289 0.000 0.220 540 L C 0.641 177.533 176.870 0.038 0.000 1.106 540 L CA -0.040 54.820 54.840 0.034 0.000 0.851 540 L CB 0.497 42.568 42.059 0.021 0.000 0.994 540 L HN -0.115 nan 8.230 nan 0.000 0.462 541 V N 2.543 122.483 119.914 0.044 0.000 2.322 541 V HA 0.117 4.064 4.120 -0.289 0.000 0.258 541 V C 0.065 176.193 176.094 0.057 0.000 1.074 541 V CA -0.461 61.864 62.300 0.041 0.000 0.909 541 V CB 1.034 32.876 31.823 0.032 0.000 1.090 541 V HN 0.069 nan 8.190 nan 0.000 0.486 542 L N 5.854 127.113 121.223 0.060 0.000 2.361 542 L HA 0.430 4.597 4.340 -0.289 0.000 0.278 542 L C 0.146 177.053 176.870 0.061 0.000 1.113 542 L CA 0.749 55.617 54.840 0.047 0.000 0.849 542 L CB 0.302 42.381 42.059 0.034 0.000 1.155 542 L HN 0.651 nan 8.230 nan 0.000 0.452 543 E N 3.327 123.547 120.200 0.033 0.000 2.277 543 E HA 0.606 4.783 4.350 -0.289 0.000 0.266 543 E C -1.415 175.141 176.600 -0.073 0.000 0.901 543 E CA -1.035 55.385 56.400 0.032 0.000 0.782 543 E CB 2.486 32.240 29.700 0.089 0.000 1.228 543 E HN 0.398 nan 8.360 nan 0.000 0.424 544 V N 3.088 122.928 119.914 -0.124 0.000 2.444 544 V HA 0.302 4.249 4.120 -0.289 0.000 0.294 544 V C -2.417 173.641 176.094 -0.060 0.000 1.022 544 V CA -2.128 60.049 62.300 -0.205 0.000 0.850 544 V CB 1.421 32.894 31.823 -0.584 0.000 0.992 544 V HN 0.539 nan 8.190 nan 0.000 0.426 545 P HA 0.224 nan 4.420 nan 0.000 0.271 545 P C -0.651 176.695 177.300 0.076 0.000 1.220 545 P CA -0.125 62.983 63.100 0.014 0.000 0.768 545 P CB 0.358 32.067 31.700 0.015 0.000 0.848 546 I N 4.812 125.472 120.570 0.150 0.000 2.312 546 I HA 0.277 4.274 4.170 -0.289 0.000 0.291 546 I C 1.063 177.363 176.117 0.305 0.000 1.031 546 I CA -0.314 61.137 61.300 0.251 0.000 1.293 546 I CB -0.062 38.166 38.000 0.380 0.000 1.403 546 I HN 0.414 nan 8.210 nan 0.000 0.484 547 R N 5.394 126.025 120.500 0.219 0.000 2.919 547 R HA 0.539 4.706 4.340 -0.289 0.000 0.260 547 R C -1.031 175.285 176.300 0.026 0.000 1.067 547 R CA -0.687 55.541 56.100 0.214 0.000 1.003 547 R CB 2.001 32.423 30.300 0.202 0.000 1.192 547 R HN 0.547 nan 8.270 nan 0.000 0.488 548 H N 1.271 120.219 119.070 -0.204 0.000 2.492 548 H HA 0.303 4.686 4.556 -0.289 0.000 0.345 548 H C -1.752 173.271 175.328 -0.509 0.000 1.136 548 H CA -2.037 53.741 56.048 -0.451 0.000 1.202 548 H CB 2.511 31.939 29.762 -0.557 0.000 1.524 548 H HN 0.335 nan 8.280 nan 0.000 0.506 549 P HA -0.031 nan 4.420 nan 0.000 0.226 549 P C 0.664 177.676 177.300 -0.480 0.000 1.153 549 P CA 0.985 63.453 63.100 -1.052 0.000 0.777 549 P CB 0.824 31.709 31.700 -1.357 0.000 0.794 550 K N -1.320 118.915 120.400 -0.274 0.000 2.344 550 K HA 0.173 4.320 4.320 -0.289 0.000 0.200 550 K C 0.561 176.949 176.600 -0.352 0.000 1.132 550 K CA 0.161 56.237 56.287 -0.352 0.000 0.935 550 K CB 0.216 32.359 32.500 -0.595 0.000 1.089 550 K HN 0.122 nan 8.250 nan 0.000 0.496 551 F N 2.294 122.090 119.950 -0.258 0.000 2.404 551 F HA 0.050 4.404 4.527 -0.289 0.000 0.359 551 F C 1.130 176.600 175.800 -0.550 0.000 1.134 551 F CA -0.648 56.938 58.000 -0.690 0.000 1.160 551 F CB 0.874 38.977 39.000 -1.494 0.000 1.186 551 F HN 0.029 nan 8.300 nan 0.000 0.526 552 D N 4.339 124.662 120.400 -0.129 0.000 2.264 552 D HA -0.175 4.292 4.640 -0.289 0.000 0.208 552 D C 1.930 178.264 176.300 0.057 0.000 0.966 552 D CA 1.125 55.122 54.000 -0.006 0.000 0.864 552 D CB 0.074 40.914 40.800 0.067 0.000 0.933 552 D HN 0.647 nan 8.370 nan 0.000 0.499 553 W N -0.699 120.710 121.300 0.181 0.000 2.595 553 W HA -0.032 4.454 4.660 -0.289 0.000 0.257 553 W C 1.398 177.992 176.519 0.125 0.000 1.267 553 W CA -0.398 57.012 57.345 0.109 0.000 1.300 553 W CB -1.309 28.171 29.460 0.034 0.000 1.120 553 W HN -0.066 nan 8.180 nan 0.000 0.618 554 F N 3.805 123.655 119.950 -0.166 0.000 2.171 554 F HA -0.232 4.121 4.527 -0.289 0.000 0.300 554 F C 2.702 178.564 175.800 0.103 0.000 1.090 554 F CA 3.027 60.994 58.000 -0.055 0.000 1.293 554 F CB -0.140 38.705 39.000 -0.258 0.000 1.013 554 F HN -0.154 nan 8.300 nan 0.000 0.486 555 K N -0.602 119.980 120.400 0.303 0.000 2.209 555 K HA -0.189 3.958 4.320 -0.289 0.000 0.204 555 K C 1.193 177.877 176.600 0.140 0.000 1.048 555 K CA 1.867 58.287 56.287 0.222 0.000 0.940 555 K CB -0.544 32.059 32.500 0.173 0.000 0.729 555 K HN 0.175 nan 8.250 nan 0.000 0.451 556 D N 1.260 121.745 120.400 0.142 0.000 2.348 556 D HA -0.039 4.427 4.640 -0.289 0.000 0.216 556 D C 1.753 178.087 176.300 0.057 0.000 0.970 556 D CA 0.617 54.680 54.000 0.105 0.000 0.889 556 D CB -0.005 40.873 40.800 0.129 0.000 0.912 556 D HN 0.268 nan 8.370 nan 0.000 0.524 557 L N -0.132 121.094 121.223 0.006 0.000 2.275 557 L HA -0.001 4.166 4.340 -0.289 0.000 0.215 557 L C 1.543 178.421 176.870 0.012 0.000 1.119 557 L CA 0.766 55.572 54.840 -0.058 0.000 0.790 557 L CB -0.422 41.490 42.059 -0.245 0.000 0.919 557 L HN 0.126 nan 8.230 nan 0.000 0.443 558 G N 0.620 109.450 108.800 0.049 0.000 2.198 558 G HA2 -0.267 3.519 3.960 -0.289 0.000 0.257 558 G HA3 -0.267 3.519 3.960 -0.289 0.000 0.257 558 G C 0.038 175.010 174.900 0.120 0.000 1.042 558 G CA -0.167 44.992 45.100 0.097 0.000 0.791 558 G HN 0.229 nan 8.290 nan 0.000 0.502 559 L N -0.225 121.024 121.223 0.043 0.000 2.350 559 L HA 0.714 4.881 4.340 -0.289 0.000 0.275 559 L C 0.708 177.496 176.870 -0.137 0.000 1.099 559 L CA -0.443 54.371 54.840 -0.043 0.000 0.808 559 L CB 1.346 43.333 42.059 -0.120 0.000 1.149 559 L HN 0.473 nan 8.230 nan 0.000 0.442 560 K N 1.593 121.719 120.400 -0.458 0.000 2.533 560 K HA 0.534 4.680 4.320 -0.289 0.000 0.272 560 K C -1.866 174.746 176.600 0.020 0.000 0.985 560 K CA -1.019 55.125 56.287 -0.238 0.000 0.876 560 K CB 2.556 34.859 32.500 -0.328 0.000 1.452 560 K HN 0.566 nan 8.250 nan 0.000 0.439 561 W N 1.982 123.269 121.300 -0.022 0.000 3.047 561 W HA 0.377 4.868 4.660 -0.283 0.000 0.341 561 W C -1.233 175.357 176.519 0.118 0.000 1.225 561 W CA -0.890 56.496 57.345 0.068 0.000 1.150 561 W CB 1.860 31.267 29.460 -0.090 0.000 1.470 561 W HN 0.707 nan 8.180 nan 0.000 0.578 562 Y N -0.014 120.249 120.300 -0.062 0.000 2.335 562 Y HA 0.588 4.968 4.550 -0.283 0.000 0.323 562 Y C 0.943 177.059 175.900 0.360 0.000 1.224 562 Y CA -0.277 57.839 58.100 0.026 0.000 1.241 562 Y CB 0.356 38.694 38.460 -0.204 0.000 1.235 562 Y HN 0.439 nan 8.280 nan 0.000 0.492 563 G N 1.198 110.240 108.800 0.402 0.000 2.494 563 G HA2 -0.013 3.773 3.960 -0.289 0.000 0.216 563 G HA3 -0.013 3.773 3.960 -0.289 0.000 0.216 563 G C -0.266 174.958 174.900 0.540 0.000 1.140 563 G CA 0.062 45.445 45.100 0.472 0.000 0.801 563 G HN 0.533 nan 8.290 nan 0.000 0.536 564 L N 2.683 124.175 121.223 0.448 0.000 2.264 564 L HA 0.470 4.636 4.340 -0.289 0.000 0.287 564 L C -2.303 174.691 176.870 0.207 0.000 1.039 564 L CA -2.627 52.375 54.840 0.270 0.000 0.829 564 L CB 1.563 43.722 42.059 0.167 0.000 1.211 564 L HN -0.167 nan 8.230 nan 0.000 0.427 565 P HA 0.358 nan 4.420 nan 0.000 0.287 565 P C -1.403 175.788 177.300 -0.183 0.000 1.294 565 P CA -0.318 62.626 63.100 -0.260 0.000 0.776 565 P CB 1.428 32.594 31.700 -0.889 0.000 0.889 566 A N 4.232 126.940 122.820 -0.187 0.000 2.569 566 A HA 0.415 4.562 4.320 -0.289 0.000 0.282 566 A C -0.523 176.802 177.584 -0.431 0.000 1.165 566 A CA -0.631 51.231 52.037 -0.292 0.000 0.747 566 A CB 0.902 19.762 19.000 -0.233 0.000 1.215 566 A HN 0.291 nan 8.150 nan 0.000 0.431 567 V N 2.923 122.388 119.914 -0.747 0.000 2.508 567 V HA 0.305 4.252 4.120 -0.289 0.000 0.281 567 V C 1.173 176.817 176.094 -0.749 0.000 1.041 567 V CA 1.032 62.858 62.300 -0.789 0.000 1.016 567 V CB 1.214 32.393 31.823 -1.074 0.000 0.984 567 V HN 1.102 nan 8.190 nan 0.000 0.478 568 S N 1.890 117.348 115.700 -0.403 0.000 2.701 568 S HA 0.065 4.362 4.470 -0.289 0.000 0.242 568 S C 0.738 175.250 174.600 -0.146 0.000 1.025 568 S CA 0.065 58.113 58.200 -0.253 0.000 1.016 568 S CB -0.451 62.640 63.200 -0.181 0.000 0.977 568 S HN 0.924 nan 8.310 nan 0.000 0.546 569 N N 0.302 118.902 118.700 -0.166 0.000 2.187 569 N HA 0.310 4.877 4.740 -0.289 0.000 0.212 569 N C 0.202 175.633 175.510 -0.132 0.000 1.152 569 N CA -0.529 52.429 53.050 -0.153 0.000 0.872 569 N CB 0.136 38.497 38.487 -0.210 0.000 1.025 569 N HN 0.250 nan 8.380 nan 0.000 0.514 570 M N 1.102 120.688 119.600 -0.023 0.000 2.368 570 M HA 0.331 4.638 4.480 -0.289 0.000 0.311 570 M C -0.634 175.768 176.300 0.171 0.000 1.168 570 M CA -0.828 54.529 55.300 0.096 0.000 1.044 570 M CB 2.111 34.852 32.600 0.236 0.000 1.506 570 M HN 0.108 nan 8.290 nan 0.000 0.475 571 L N 2.488 123.824 121.223 0.187 0.000 2.313 571 L HA 0.497 4.663 4.340 -0.289 0.000 0.283 571 L C -1.456 175.543 176.870 0.216 0.000 1.013 571 L CA -0.992 53.952 54.840 0.174 0.000 0.816 571 L CB 1.239 43.343 42.059 0.075 0.000 1.236 571 L HN 0.547 nan 8.230 nan 0.000 0.419 572 L N 5.215 126.568 121.223 0.217 0.000 2.257 572 L HA 0.403 4.570 4.340 -0.289 0.000 0.290 572 L C -0.306 176.609 176.870 0.074 0.000 1.044 572 L CA 0.278 55.147 54.840 0.048 0.000 0.810 572 L CB 1.139 43.237 42.059 0.065 0.000 1.193 572 L HN 0.699 nan 8.230 nan 0.000 0.425 573 E N 5.819 125.988 120.200 -0.051 0.000 2.134 573 E HA 0.496 4.672 4.350 -0.289 0.000 0.278 573 E C -1.379 175.164 176.600 -0.095 0.000 0.959 573 E CA -0.466 55.909 56.400 -0.042 0.000 0.783 573 E CB 0.872 30.542 29.700 -0.050 0.000 1.095 573 E HN 0.707 nan 8.360 nan 0.000 0.399 574 I N 3.569 124.085 120.570 -0.091 0.000 2.478 574 I HA 0.309 4.306 4.170 -0.289 0.000 0.287 574 I C 0.682 176.562 176.117 -0.395 0.000 1.042 574 I CA -0.646 60.469 61.300 -0.308 0.000 1.067 574 I CB 2.044 39.848 38.000 -0.327 0.000 1.233 574 I HN 0.867 nan 8.210 nan 0.000 0.431 575 G N 4.180 112.704 108.800 -0.459 0.000 2.321 575 G HA2 -0.121 3.666 3.960 -0.289 0.000 0.287 575 G HA3 -0.121 3.666 3.960 -0.289 0.000 0.287 575 G C 1.029 175.960 174.900 0.052 0.000 1.018 575 G CA 0.749 45.764 45.100 -0.141 0.000 0.855 575 G HN 1.592 nan 8.290 nan 0.000 0.507 576 G N -2.113 106.679 108.800 -0.014 0.000 2.199 576 G HA2 -0.238 3.548 3.960 -0.289 0.000 0.254 576 G HA3 -0.238 3.548 3.960 -0.289 0.000 0.254 576 G C 0.486 175.348 174.900 -0.063 0.000 0.982 576 G CA 0.588 45.691 45.100 0.005 0.000 0.632 576 G HN 1.343 nan 8.290 nan 0.000 0.529 577 L N 0.587 121.717 121.223 -0.155 0.000 2.375 577 L HA 0.606 4.773 4.340 -0.289 0.000 0.271 577 L C 0.313 176.961 176.870 -0.369 0.000 1.107 577 L CA -0.507 54.133 54.840 -0.334 0.000 0.806 577 L CB 1.138 42.889 42.059 -0.513 0.000 1.146 577 L HN 0.136 nan 8.230 nan 0.000 0.447 578 E N 2.621 122.539 120.200 -0.471 0.000 2.155 578 E HA 0.338 4.514 4.350 -0.289 0.000 0.264 578 E C -1.487 174.848 176.600 -0.441 0.000 0.886 578 E CA -0.361 55.851 56.400 -0.313 0.000 0.752 578 E CB 1.465 31.068 29.700 -0.161 0.000 1.133 578 E HN 0.287 nan 8.360 nan 0.000 0.414 579 F N 1.983 121.909 119.950 -0.039 0.000 2.303 579 F HA 0.092 4.444 4.527 -0.292 0.000 0.368 579 F C 1.532 177.364 175.800 0.054 0.000 1.105 579 F CA -0.465 57.533 58.000 -0.003 0.000 1.153 579 F CB 1.068 40.051 39.000 -0.028 0.000 1.362 579 F HN 0.401 nan 8.300 nan 0.000 0.511 580 S N 1.226 117.033 115.700 0.178 0.000 2.522 580 S HA 0.279 4.576 4.470 -0.289 0.000 0.227 580 S C 0.772 175.486 174.600 0.189 0.000 0.986 580 S CA 0.209 58.497 58.200 0.146 0.000 0.929 580 S CB 0.091 63.349 63.200 0.096 0.000 0.769 580 S HN 0.482 nan 8.310 nan 0.000 0.529 581 A N 1.024 124.014 122.820 0.283 0.000 2.363 581 A HA 0.595 4.741 4.320 -0.289 0.000 0.296 581 A C -0.100 177.722 177.584 0.396 0.000 1.237 581 A CA -0.669 51.571 52.037 0.338 0.000 0.773 581 A CB 0.268 19.499 19.000 0.385 0.000 1.153 581 A HN 0.987 nan 8.150 nan 0.000 0.473 582 C N 0.756 120.231 119.300 0.292 0.000 3.327 582 C HA 0.464 4.751 4.460 -0.289 0.000 0.192 582 C C -2.753 172.367 174.990 0.216 0.000 1.603 582 C CA -1.851 57.310 59.018 0.237 0.000 1.222 582 C CB -0.359 27.558 27.740 0.295 0.000 1.981 582 C HN 0.564 nan 8.230 nan 0.000 0.563 583 P HA 0.256 nan 4.420 nan 0.000 0.262 583 P C -0.547 176.749 177.300 -0.007 0.000 1.182 583 P CA 1.092 64.142 63.100 -0.083 0.000 0.761 583 P CB 0.317 31.942 31.700 -0.125 0.000 0.795 584 F N -0.030 119.843 119.950 -0.128 0.000 2.603 584 F HA 0.801 5.156 4.527 -0.286 0.000 0.317 584 F C -0.738 174.984 175.800 -0.130 0.000 1.066 584 F CA -1.273 56.674 58.000 -0.088 0.000 0.941 584 F CB 1.555 40.388 39.000 -0.279 0.000 1.291 584 F HN 0.390 nan 8.300 nan 0.000 0.472 585 S N -0.109 115.706 115.700 0.192 0.000 2.541 585 S HA 0.900 5.197 4.470 -0.289 0.000 0.271 585 S C -0.722 173.859 174.600 -0.031 0.000 1.133 585 S CA -0.181 58.054 58.200 0.058 0.000 0.876 585 S CB 1.399 64.704 63.200 0.176 0.000 1.105 585 S HN 1.453 nan 8.310 nan 0.000 0.470 586 G N 0.274 108.999 108.800 -0.125 0.000 3.259 586 G HA2 0.752 4.539 3.960 -0.289 0.000 0.193 586 G HA3 0.752 4.539 3.960 -0.289 0.000 0.193 586 G C -1.351 173.556 174.900 0.013 0.000 1.457 586 G CA -0.259 44.693 45.100 -0.245 0.000 0.771 586 G HN 1.160 nan 8.290 nan 0.000 0.765 587 W N -1.635 119.666 121.300 0.001 0.000 3.118 587 W HA 0.772 5.258 4.660 -0.290 0.000 0.328 587 W C -1.588 174.932 176.519 0.001 0.000 1.239 587 W CA -2.228 55.130 57.345 0.021 0.000 1.176 587 W CB 0.410 29.925 29.460 0.092 0.000 1.433 587 W HN 0.432 nan 8.180 nan 0.000 0.562 588 Y N 2.687 123.172 120.300 0.308 0.000 2.411 588 Y HA 0.229 4.605 4.550 -0.289 0.000 0.333 588 Y C 1.040 177.003 175.900 0.104 0.000 1.186 588 Y CA -0.523 57.636 58.100 0.098 0.000 1.381 588 Y CB 1.147 39.562 38.460 -0.075 0.000 1.273 588 Y HN 0.405 nan 8.280 nan 0.000 0.546 589 M N 2.902 122.654 119.600 0.253 0.000 2.188 589 M HA 0.262 4.569 4.480 -0.289 0.000 0.357 589 M C 1.157 177.454 176.300 -0.004 0.000 1.204 589 M CA 0.096 55.474 55.300 0.130 0.000 1.095 589 M CB 1.099 33.753 32.600 0.090 0.000 1.604 589 M HN 0.915 nan 8.290 nan 0.000 0.464 590 G N 1.464 110.220 108.800 -0.074 0.000 2.469 590 G HA2 -0.266 3.521 3.960 -0.289 0.000 0.220 590 G HA3 -0.266 3.521 3.960 -0.289 0.000 0.220 590 G C 1.190 175.930 174.900 -0.265 0.000 1.136 590 G CA 1.573 46.539 45.100 -0.224 0.000 0.759 590 G HN 0.880 nan 8.290 nan 0.000 0.562 591 T N -0.696 113.743 114.554 -0.193 0.000 2.833 591 T HA -0.112 4.065 4.350 -0.289 0.000 0.269 591 T C 1.997 176.531 174.700 -0.277 0.000 1.054 591 T CA 1.690 63.636 62.100 -0.258 0.000 1.135 591 T CB -0.225 68.452 68.868 -0.318 0.000 0.869 591 T HN 0.536 nan 8.240 nan 0.000 0.466 592 E N 1.084 121.139 120.200 -0.242 0.000 2.118 592 E HA -0.122 4.054 4.350 -0.289 0.000 0.195 592 E C 1.974 178.290 176.600 -0.473 0.000 0.992 592 E CA 1.339 57.596 56.400 -0.238 0.000 0.804 592 E CB -0.368 29.319 29.700 -0.022 0.000 0.741 592 E HN 0.711 nan 8.360 nan 0.000 0.458 593 I N -0.039 120.080 120.570 -0.752 0.000 2.270 593 I HA -0.002 3.995 4.170 -0.289 0.000 0.239 593 I C 2.578 178.114 176.117 -0.967 0.000 1.080 593 I CA 0.933 61.511 61.300 -1.204 0.000 1.383 593 I CB -0.518 36.587 38.000 -1.492 0.000 1.097 593 I HN 0.218 nan 8.210 nan 0.000 0.420 594 G N 0.516 108.968 108.800 -0.579 0.000 2.408 594 G HA2 -0.110 3.677 3.960 -0.289 0.000 0.217 594 G HA3 -0.110 3.677 3.960 -0.289 0.000 0.217 594 G C 1.616 176.441 174.900 -0.124 0.000 1.150 594 G CA 0.935 45.895 45.100 -0.232 0.000 0.776 594 G HN 0.221 nan 8.290 nan 0.000 0.542 595 V N 0.287 120.083 119.914 -0.196 0.000 2.403 595 V HA 0.060 4.007 4.120 -0.289 0.000 0.239 595 V C 2.804 178.822 176.094 -0.128 0.000 1.041 595 V CA 1.055 63.272 62.300 -0.138 0.000 1.051 595 V CB -0.277 31.439 31.823 -0.178 0.000 0.704 595 V HN 0.131 nan 8.190 nan 0.000 0.472 596 R N 0.517 120.905 120.500 -0.187 0.000 2.052 596 R HA -0.001 4.166 4.340 -0.289 0.000 0.224 596 R C 1.988 178.222 176.300 -0.110 0.000 1.149 596 R CA 1.374 57.390 56.100 -0.140 0.000 0.962 596 R CB -1.104 29.105 30.300 -0.151 0.000 0.856 596 R HN 0.460 nan 8.270 nan 0.000 0.433 597 D N 0.365 120.610 120.400 -0.259 0.000 2.123 597 D HA -0.158 4.308 4.640 -0.289 0.000 0.196 597 D C 2.056 178.371 176.300 0.026 0.000 0.992 597 D CA 1.345 55.198 54.000 -0.245 0.000 0.833 597 D CB -0.250 39.979 40.800 -0.951 0.000 0.954 597 D HN 0.369 nan 8.370 nan 0.000 0.455 598 Y N -0.363 119.849 120.300 -0.147 0.000 2.314 598 Y HA -0.037 4.340 4.550 -0.289 0.000 0.294 598 Y C 2.396 178.336 175.900 0.067 0.000 1.119 598 Y CA 0.188 58.285 58.100 -0.006 0.000 1.179 598 Y CB 0.317 38.746 38.460 -0.050 0.000 1.025 598 Y HN 0.029 nan 8.280 nan 0.000 0.541 599 C N -1.038 118.363 119.300 0.168 0.000 3.019 599 C HA 0.146 4.432 4.460 -0.289 0.000 0.295 599 C C 0.184 175.213 174.990 0.066 0.000 1.256 599 C CA -0.718 58.365 59.018 0.109 0.000 1.706 599 C CB -0.613 27.168 27.740 0.068 0.000 2.153 599 C HN 0.242 nan 8.230 nan 0.000 0.618 600 D N 2.315 122.746 120.400 0.051 0.000 2.533 600 D HA -0.017 4.450 4.640 -0.289 0.000 0.236 600 D C 1.035 177.370 176.300 0.058 0.000 1.137 600 D CA 0.502 54.523 54.000 0.035 0.000 0.867 600 D CB 0.412 41.229 40.800 0.030 0.000 1.170 600 D HN 0.244 nan 8.370 nan 0.000 0.474 601 N N 0.597 119.321 118.700 0.039 0.000 2.272 601 N HA -0.150 4.417 4.740 -0.289 0.000 0.185 601 N C 1.354 176.889 175.510 0.043 0.000 1.014 601 N CA 0.841 53.917 53.050 0.044 0.000 0.870 601 N CB -0.024 38.483 38.487 0.032 0.000 0.975 601 N HN 0.399 nan 8.380 nan 0.000 0.433 602 S N -0.610 115.114 115.700 0.040 0.000 2.575 602 S HA 0.232 4.529 4.470 -0.289 0.000 0.215 602 S C 1.177 175.802 174.600 0.043 0.000 0.966 602 S CA -0.261 57.961 58.200 0.037 0.000 0.911 602 S CB 0.690 63.910 63.200 0.035 0.000 0.780 602 S HN 0.023 nan 8.310 nan 0.000 0.514 603 R N 0.288 120.829 120.500 0.069 0.000 2.647 603 R HA 0.403 4.569 4.340 -0.289 0.000 0.124 603 R C 0.867 177.216 176.300 0.083 0.000 1.294 603 R CA -0.424 55.739 56.100 0.105 0.000 1.060 603 R CB -1.092 29.324 30.300 0.192 0.000 1.282 603 R HN 0.296 nan 8.270 nan 0.000 0.430 604 Y N 1.551 121.964 120.300 0.188 0.000 2.509 604 Y HA -0.002 4.374 4.550 -0.290 0.000 0.293 604 Y C 0.653 176.624 175.900 0.118 0.000 1.133 604 Y CA 1.092 59.303 58.100 0.184 0.000 1.283 604 Y CB -0.214 38.431 38.460 0.308 0.000 1.001 604 Y HN 0.545 nan 8.280 nan 0.000 0.555 605 N N 0.979 119.817 118.700 0.230 0.000 2.696 605 N HA -0.219 4.347 4.740 -0.289 0.000 0.256 605 N C 0.419 176.010 175.510 0.134 0.000 1.031 605 N CA 0.368 53.505 53.050 0.144 0.000 0.730 605 N CB -1.019 37.524 38.487 0.093 0.000 0.894 605 N HN 0.627 nan 8.380 nan 0.000 0.544 606 I N -2.577 118.079 120.570 0.143 0.000 3.883 606 I HA 0.100 4.097 4.170 -0.289 0.000 0.326 606 I C 1.614 177.791 176.117 0.100 0.000 1.283 606 I CA -0.418 60.937 61.300 0.093 0.000 1.161 606 I CB 0.013 38.028 38.000 0.024 0.000 1.012 606 I HN 0.194 nan 8.210 nan 0.000 0.421 607 L N 1.118 122.424 121.223 0.139 0.000 2.012 607 L HA -0.153 4.014 4.340 -0.289 0.000 0.210 607 L C 2.674 179.701 176.870 0.261 0.000 1.073 607 L CA 1.750 56.705 54.840 0.192 0.000 0.748 607 L CB -0.501 41.658 42.059 0.165 0.000 0.891 607 L HN 0.342 nan 8.230 nan 0.000 0.431 608 E N -0.015 120.329 120.200 0.240 0.000 2.070 608 E HA -0.276 3.901 4.350 -0.289 0.000 0.197 608 E C 2.026 178.630 176.600 0.005 0.000 1.004 608 E CA 1.766 58.249 56.400 0.137 0.000 0.805 608 E CB -0.116 29.630 29.700 0.076 0.000 0.744 608 E HN 0.586 nan 8.360 nan 0.000 0.451 609 E N 0.306 120.503 120.200 -0.005 0.000 2.085 609 E HA -0.169 4.008 4.350 -0.289 0.000 0.194 609 E C 2.241 178.771 176.600 -0.118 0.000 0.994 609 E CA 1.317 57.672 56.400 -0.076 0.000 0.801 609 E CB -0.063 29.596 29.700 -0.068 0.000 0.743 609 E HN 0.068 nan 8.360 nan 0.000 0.453 610 V N 1.453 121.347 119.914 -0.034 0.000 2.307 610 V HA -0.246 3.701 4.120 -0.289 0.000 0.245 610 V C 2.363 178.436 176.094 -0.034 0.000 1.045 610 V CA 1.781 64.088 62.300 0.013 0.000 1.024 610 V CB -0.765 31.164 31.823 0.176 0.000 0.651 610 V HN 0.339 nan 8.190 nan 0.000 0.449 611 A N -0.344 122.504 122.820 0.046 0.000 1.933 611 A HA -0.246 3.901 4.320 -0.289 0.000 0.218 611 A C 2.309 179.796 177.584 -0.161 0.000 1.175 611 A CA 1.993 54.053 52.037 0.038 0.000 0.628 611 A CB -0.437 18.694 19.000 0.218 0.000 0.814 611 A HN 0.535 nan 8.150 nan 0.000 0.444 612 K N -0.373 119.891 120.400 -0.227 0.000 2.026 612 K HA -0.118 4.029 4.320 -0.289 0.000 0.208 612 K C 1.995 178.359 176.600 -0.394 0.000 1.048 612 K CA 1.377 57.492 56.287 -0.287 0.000 0.929 612 K CB -0.147 32.201 32.500 -0.253 0.000 0.713 612 K HN 0.233 nan 8.250 nan 0.000 0.439 613 K N 0.479 120.539 120.400 -0.567 0.000 2.209 613 K HA -0.064 4.083 4.320 -0.289 0.000 0.204 613 K C 1.832 177.777 176.600 -1.093 0.000 1.048 613 K CA 1.171 56.827 56.287 -1.051 0.000 0.940 613 K CB -0.050 31.436 32.500 -1.690 0.000 0.729 613 K HN 0.259 nan 8.250 nan 0.000 0.451 614 M N 0.084 119.298 119.600 -0.643 0.000 2.618 614 M HA -0.055 4.252 4.480 -0.289 0.000 0.240 614 M C -0.346 175.831 176.300 -0.205 0.000 1.123 614 M CA 0.275 55.375 55.300 -0.332 0.000 1.060 614 M CB -0.259 32.254 32.600 -0.144 0.000 1.535 614 M HN 0.044 nan 8.290 nan 0.000 0.507 615 D N 1.747 121.999 120.400 -0.247 0.000 2.692 615 D HA -0.162 4.304 4.640 -0.289 0.000 0.233 615 D C -0.807 175.429 176.300 -0.107 0.000 1.172 615 D CA 0.387 54.284 54.000 -0.172 0.000 0.636 615 D CB -0.567 40.148 40.800 -0.141 0.000 1.028 615 D HN 0.318 nan 8.370 nan 0.000 0.419 616 L N -0.060 121.104 121.223 -0.099 0.000 2.439 616 L HA 0.318 4.485 4.340 -0.289 0.000 0.261 616 L C 0.927 177.733 176.870 -0.107 0.000 1.153 616 L CA -0.704 54.113 54.840 -0.039 0.000 0.808 616 L CB 0.551 42.649 42.059 0.064 0.000 1.126 616 L HN 0.057 nan 8.230 nan 0.000 0.460 617 D N 1.591 121.959 120.400 -0.053 0.000 2.344 617 D HA 0.143 4.610 4.640 -0.289 0.000 0.253 617 D C 0.375 176.556 176.300 -0.198 0.000 1.255 617 D CA 0.324 54.268 54.000 -0.093 0.000 0.894 617 D CB 0.726 41.516 40.800 -0.016 0.000 1.067 617 D HN 0.342 nan 8.370 nan 0.000 0.492 618 M N 2.752 122.092 119.600 -0.434 0.000 2.453 618 M HA 0.175 4.482 4.480 -0.289 0.000 0.239 618 M C 1.521 177.585 176.300 -0.393 0.000 1.151 618 M CA -0.086 54.672 55.300 -0.902 0.000 0.989 618 M CB 0.460 32.351 32.600 -1.181 0.000 1.548 618 M HN 0.254 nan 8.290 nan 0.000 0.479 619 R N 0.790 121.192 120.500 -0.163 0.000 2.153 619 R HA 0.087 4.254 4.340 -0.289 0.000 0.218 619 R C 0.076 176.401 176.300 0.041 0.000 1.072 619 R CA 0.809 56.875 56.100 -0.056 0.000 0.990 619 R CB 0.252 30.524 30.300 -0.046 0.000 0.889 619 R HN 0.249 nan 8.270 nan 0.000 0.452 620 K N -0.088 120.377 120.400 0.109 0.000 2.443 620 K HA 0.142 4.289 4.320 -0.289 0.000 0.252 620 K C 0.546 177.302 176.600 0.261 0.000 0.933 620 K CA -0.200 56.177 56.287 0.150 0.000 0.792 620 K CB 2.130 34.688 32.500 0.096 0.000 1.185 620 K HN -0.073 nan 8.250 nan 0.000 0.425 621 T N -2.179 112.497 114.554 0.204 0.000 2.803 621 T HA -0.194 3.983 4.350 -0.289 0.000 0.269 621 T C 1.818 176.558 174.700 0.066 0.000 1.052 621 T CA 1.908 64.085 62.100 0.130 0.000 1.136 621 T CB -0.242 68.653 68.868 0.045 0.000 0.864 621 T HN 0.550 nan 8.240 nan 0.000 0.467 622 S N 1.936 117.683 115.700 0.077 0.000 2.515 622 S HA -0.045 4.251 4.470 -0.289 0.000 0.231 622 S C 2.149 176.789 174.600 0.067 0.000 0.987 622 S CA 0.795 59.026 58.200 0.051 0.000 0.936 622 S CB -0.840 62.386 63.200 0.042 0.000 0.766 622 S HN 0.777 nan 8.310 nan 0.000 0.528 623 S N 2.033 117.805 115.700 0.120 0.000 2.547 623 S HA 0.117 4.414 4.470 -0.289 0.000 0.235 623 S C 1.008 175.680 174.600 0.121 0.000 0.980 623 S CA 0.446 58.727 58.200 0.135 0.000 0.941 623 S CB -1.126 62.190 63.200 0.194 0.000 0.763 623 S HN 0.700 nan 8.310 nan 0.000 0.532 624 L N 0.483 121.741 121.223 0.058 0.000 3.737 624 L HA -0.185 3.982 4.340 -0.289 0.000 0.418 624 L C 1.656 178.520 176.870 -0.010 0.000 1.216 624 L CA 0.706 55.525 54.840 -0.034 0.000 0.915 624 L CB -2.637 39.415 42.059 -0.012 0.000 1.834 624 L HN 0.733 nan 8.230 nan 0.000 0.943 625 W N 0.090 121.401 121.300 0.019 0.000 2.363 625 W HA -0.144 4.343 4.660 -0.289 0.000 0.296 625 W C 1.747 178.283 176.519 0.027 0.000 1.212 625 W CA 1.345 58.701 57.345 0.020 0.000 1.260 625 W CB -0.696 28.767 29.460 0.005 0.000 1.131 625 W HN 0.271 nan 8.180 nan 0.000 0.530 626 K N 1.031 120.918 120.400 -0.855 0.000 2.057 626 K HA -0.174 3.973 4.320 -0.289 0.000 0.207 626 K C 1.524 177.980 176.600 -0.240 0.000 1.049 626 K CA 2.419 58.276 56.287 -0.716 0.000 0.931 626 K CB -0.336 31.607 32.500 -0.928 0.000 0.714 626 K HN 0.067 nan 8.250 nan 0.000 0.440 627 D N 0.523 120.809 120.400 -0.191 0.000 2.117 627 D HA -0.141 4.326 4.640 -0.289 0.000 0.198 627 D C 2.000 178.309 176.300 0.014 0.000 0.982 627 D CA 1.008 54.964 54.000 -0.073 0.000 0.828 627 D CB -0.010 40.752 40.800 -0.063 0.000 0.967 627 D HN 0.195 nan 8.370 nan 0.000 0.464 628 Q N 0.183 120.016 119.800 0.055 0.000 2.050 628 Q HA -0.104 4.062 4.340 -0.289 0.000 0.202 628 Q C 2.320 178.416 176.000 0.159 0.000 0.980 628 Q CA 1.388 57.262 55.803 0.119 0.000 0.840 628 Q CB -0.209 28.617 28.738 0.147 0.000 0.898 628 Q HN 0.311 nan 8.270 nan 0.000 0.424 629 A N 0.850 123.774 122.820 0.174 0.000 1.933 629 A HA -0.172 3.974 4.320 -0.289 0.000 0.218 629 A C 2.048 179.747 177.584 0.191 0.000 1.175 629 A CA 1.033 53.199 52.037 0.214 0.000 0.628 629 A CB -0.601 18.547 19.000 0.247 0.000 0.814 629 A HN 0.338 nan 8.150 nan 0.000 0.444 630 L N 0.061 121.352 121.223 0.113 0.000 2.012 630 L HA -0.150 4.017 4.340 -0.289 0.000 0.210 630 L C 2.395 179.328 176.870 0.104 0.000 1.073 630 L CA 2.096 56.987 54.840 0.085 0.000 0.748 630 L CB -0.565 41.501 42.059 0.011 0.000 0.891 630 L HN 0.165 nan 8.230 nan 0.000 0.431 631 V N -0.176 119.802 119.914 0.108 0.000 2.343 631 V HA -0.227 3.720 4.120 -0.289 0.000 0.247 631 V C 2.628 178.819 176.094 0.162 0.000 1.051 631 V CA 1.781 64.152 62.300 0.118 0.000 1.036 631 V CB -0.739 31.153 31.823 0.115 0.000 0.654 631 V HN 0.472 nan 8.190 nan 0.000 0.451 632 E N 0.042 120.383 120.200 0.234 0.000 2.077 632 E HA -0.152 4.025 4.350 -0.289 0.000 0.193 632 E C 2.174 178.947 176.600 0.288 0.000 0.989 632 E CA 1.271 57.878 56.400 0.346 0.000 0.800 632 E CB -0.312 29.653 29.700 0.443 0.000 0.746 632 E HN 0.579 nan 8.360 nan 0.000 0.452 633 I N 1.840 122.587 120.570 0.295 0.000 2.163 633 I HA -0.286 3.711 4.170 -0.289 0.000 0.243 633 I C 2.122 178.331 176.117 0.155 0.000 1.085 633 I CA 1.022 62.506 61.300 0.308 0.000 1.347 633 I CB -0.335 37.880 38.000 0.358 0.000 1.044 633 I HN 0.070 nan 8.210 nan 0.000 0.408 634 N N 0.738 119.499 118.700 0.102 0.000 2.244 634 N HA -0.076 4.491 4.740 -0.289 0.000 0.183 634 N C 1.990 177.507 175.510 0.011 0.000 1.016 634 N CA 1.219 54.289 53.050 0.033 0.000 0.866 634 N CB -0.000 38.495 38.487 0.014 0.000 0.980 634 N HN 0.370 nan 8.380 nan 0.000 0.430 635 I N 1.416 121.989 120.570 0.005 0.000 2.179 635 I HA -0.235 3.762 4.170 -0.289 0.000 0.242 635 I C 2.479 178.483 176.117 -0.188 0.000 1.088 635 I CA 0.859 62.103 61.300 -0.094 0.000 1.357 635 I CB -0.261 37.651 38.000 -0.147 0.000 1.051 635 I HN 0.050 nan 8.210 nan 0.000 0.409 636 A N 0.320 122.992 122.820 -0.247 0.000 1.902 636 A HA -0.159 3.988 4.320 -0.289 0.000 0.217 636 A C 2.435 179.995 177.584 -0.041 0.000 1.181 636 A CA 1.757 53.606 52.037 -0.314 0.000 0.623 636 A CB -0.979 17.559 19.000 -0.770 0.000 0.818 636 A HN 0.239 nan 8.150 nan 0.000 0.443 637 V N 0.020 119.945 119.914 0.018 0.000 2.295 637 V HA -0.273 3.673 4.120 -0.289 0.000 0.246 637 V C 2.593 178.725 176.094 0.064 0.000 1.049 637 V CA 2.094 64.435 62.300 0.068 0.000 1.024 637 V CB -0.746 31.035 31.823 -0.070 0.000 0.648 637 V HN 0.573 nan 8.190 nan 0.000 0.447 638 L N -1.451 119.774 121.223 0.003 0.000 2.056 638 L HA -0.203 3.964 4.340 -0.289 0.000 0.207 638 L C 2.491 179.411 176.870 0.083 0.000 1.078 638 L CA 2.009 56.859 54.840 0.017 0.000 0.749 638 L CB -0.721 41.342 42.059 0.006 0.000 0.901 638 L HN 0.413 nan 8.230 nan 0.000 0.433 639 Y N 0.501 120.765 120.300 -0.060 0.000 2.165 639 Y HA -0.292 4.085 4.550 -0.288 0.000 0.286 639 Y C 2.734 178.628 175.900 -0.010 0.000 1.155 639 Y CA 1.820 59.874 58.100 -0.076 0.000 1.164 639 Y CB -0.225 38.121 38.460 -0.189 0.000 0.978 639 Y HN 0.075 nan 8.280 nan 0.000 0.513 640 S N 0.055 115.753 115.700 -0.004 0.000 2.355 640 S HA -0.153 4.144 4.470 -0.289 0.000 0.222 640 S C 1.765 176.346 174.600 -0.032 0.000 1.031 640 S CA 1.455 59.631 58.200 -0.040 0.000 0.993 640 S CB -0.737 62.537 63.200 0.125 0.000 0.859 640 S HN 0.439 nan 8.310 nan 0.000 0.453 641 F N 2.019 121.919 119.950 -0.084 0.000 2.102 641 F HA -0.118 4.235 4.527 -0.289 0.000 0.298 641 F C 2.693 178.435 175.800 -0.097 0.000 1.105 641 F CA 1.225 59.193 58.000 -0.054 0.000 1.239 641 F CB -0.663 38.332 39.000 -0.009 0.000 0.991 641 F HN 0.217 nan 8.300 nan 0.000 0.474 642 Q N -0.735 119.098 119.800 0.055 0.000 2.124 642 Q HA -0.152 4.015 4.340 -0.289 0.000 0.202 642 Q C 2.326 178.239 176.000 -0.145 0.000 0.977 642 Q CA 1.724 57.499 55.803 -0.046 0.000 0.850 642 Q CB -0.332 28.375 28.738 -0.052 0.000 0.901 642 Q HN 0.270 nan 8.270 nan 0.000 0.429 643 S N 0.933 116.464 115.700 -0.281 0.000 2.402 643 S HA -0.102 4.195 4.470 -0.289 0.000 0.229 643 S C 0.870 175.356 174.600 -0.191 0.000 1.021 643 S CA 1.105 59.115 58.200 -0.317 0.000 0.974 643 S CB -0.009 62.866 63.200 -0.542 0.000 0.800 643 S HN 0.312 nan 8.310 nan 0.000 0.484 644 D N 0.250 120.549 120.400 -0.168 0.000 2.328 644 D HA 0.190 4.657 4.640 -0.289 0.000 0.221 644 D C 0.202 176.438 176.300 -0.107 0.000 1.072 644 D CA 0.145 54.063 54.000 -0.137 0.000 0.850 644 D CB 0.046 40.744 40.800 -0.171 0.000 0.922 644 D HN 0.014 nan 8.370 nan 0.000 0.516 645 K N -0.324 120.023 120.400 -0.089 0.000 3.125 645 K HA -0.130 4.016 4.320 -0.289 0.000 0.268 645 K C -1.228 175.344 176.600 -0.048 0.000 1.078 645 K CA 0.158 56.406 56.287 -0.065 0.000 0.775 645 K CB -1.568 30.894 32.500 -0.063 0.000 1.253 645 K HN -0.010 nan 8.250 nan 0.000 0.486 646 V N 1.368 121.267 119.914 -0.024 0.000 2.384 646 V HA 0.274 4.220 4.120 -0.289 0.000 0.287 646 V C 0.614 176.794 176.094 0.143 0.000 1.020 646 V CA -0.720 61.601 62.300 0.034 0.000 0.850 646 V CB 1.859 33.643 31.823 -0.066 0.000 0.987 646 V HN 0.319 nan 8.190 nan 0.000 0.436 647 T N 6.586 121.180 114.554 0.066 0.000 2.866 647 T HA 0.326 4.502 4.350 -0.289 0.000 0.293 647 T C -0.241 174.522 174.700 0.105 0.000 1.005 647 T CA 1.013 63.080 62.100 -0.055 0.000 1.162 647 T CB -0.023 68.667 68.868 -0.297 0.000 0.968 647 T HN 0.562 nan 8.240 nan 0.000 0.530 648 I N 2.622 123.202 120.570 0.016 0.000 2.918 648 I HA 0.636 4.633 4.170 -0.289 0.000 0.301 648 I C -1.427 174.720 176.117 0.051 0.000 1.312 648 I CA -0.999 60.349 61.300 0.081 0.000 1.007 648 I CB 2.019 40.004 38.000 -0.025 0.000 1.281 648 I HN 0.431 nan 8.210 nan 0.000 0.440 649 V N 5.009 125.019 119.914 0.159 0.000 2.656 649 V HA 0.488 4.434 4.120 -0.289 0.000 0.307 649 V C -1.087 175.068 176.094 0.101 0.000 1.051 649 V CA -0.290 62.099 62.300 0.149 0.000 0.893 649 V CB 2.173 34.170 31.823 0.290 0.000 0.999 649 V HN 0.878 nan 8.190 nan 0.000 0.426 650 D N 3.863 124.304 120.400 0.068 0.000 2.354 650 D HA 0.183 4.649 4.640 -0.289 0.000 0.247 650 D C 1.261 177.580 176.300 0.031 0.000 1.138 650 D CA 0.156 54.184 54.000 0.048 0.000 0.958 650 D CB 0.509 41.313 40.800 0.007 0.000 1.144 650 D HN 0.740 nan 8.370 nan 0.000 0.458 651 H N 0.050 119.063 119.070 -0.095 0.000 2.457 651 H HA -0.136 4.247 4.556 -0.289 0.000 0.294 651 H C 0.974 176.208 175.328 -0.157 0.000 1.064 651 H CA 1.283 57.236 56.048 -0.158 0.000 1.330 651 H CB -0.558 29.056 29.762 -0.246 0.000 1.395 651 H HN 0.528 nan 8.280 nan 0.000 0.541 652 H N 1.172 120.067 119.070 -0.291 0.000 2.307 652 H HA 0.004 4.387 4.556 -0.288 0.000 0.303 652 H C 2.408 177.721 175.328 -0.025 0.000 1.073 652 H CA 1.348 57.306 56.048 -0.150 0.000 1.338 652 H CB -0.047 29.594 29.762 -0.202 0.000 1.389 652 H HN 0.320 nan 8.280 nan 0.000 0.503 653 S N 0.818 116.580 115.700 0.102 0.000 2.359 653 S HA -0.164 4.133 4.470 -0.289 0.000 0.224 653 S C 2.467 177.141 174.600 0.125 0.000 1.035 653 S CA 1.128 59.388 58.200 0.100 0.000 1.018 653 S CB -0.348 62.903 63.200 0.085 0.000 0.876 653 S HN 0.545 nan 8.310 nan 0.000 0.448 654 A N 1.442 124.338 122.820 0.126 0.000 1.898 654 A HA -0.115 4.031 4.320 -0.289 0.000 0.216 654 A C 2.441 180.128 177.584 0.172 0.000 1.181 654 A CA 2.103 54.233 52.037 0.155 0.000 0.620 654 A CB -1.309 17.772 19.000 0.136 0.000 0.819 654 A HN 0.653 nan 8.150 nan 0.000 0.442 655 T N -2.198 112.443 114.554 0.145 0.000 2.857 655 T HA -0.106 4.071 4.350 -0.289 0.000 0.266 655 T C 1.755 176.587 174.700 0.220 0.000 1.048 655 T CA 1.320 63.528 62.100 0.180 0.000 1.139 655 T CB -0.326 68.617 68.868 0.125 0.000 0.874 655 T HN 0.605 nan 8.240 nan 0.000 0.455 656 E N 1.740 122.043 120.200 0.172 0.000 2.058 656 E HA -0.217 3.960 4.350 -0.289 0.000 0.194 656 E C 2.411 179.103 176.600 0.153 0.000 0.997 656 E CA 1.716 58.205 56.400 0.149 0.000 0.801 656 E CB -0.261 29.508 29.700 0.115 0.000 0.746 656 E HN 0.732 nan 8.360 nan 0.000 0.450 657 S N -0.084 115.717 115.700 0.169 0.000 2.382 657 S HA -0.185 4.112 4.470 -0.289 0.000 0.228 657 S C 1.931 176.659 174.600 0.213 0.000 1.027 657 S CA 0.967 59.268 58.200 0.169 0.000 0.991 657 S CB -0.684 62.619 63.200 0.171 0.000 0.823 657 S HN 0.431 nan 8.310 nan 0.000 0.469 658 F N 2.417 122.439 119.950 0.120 0.000 2.186 658 F HA 0.082 4.435 4.527 -0.289 0.000 0.299 658 F C 1.987 177.885 175.800 0.163 0.000 1.090 658 F CA 0.847 58.937 58.000 0.149 0.000 1.307 658 F CB -0.266 38.804 39.000 0.116 0.000 1.019 658 F HN 0.122 nan 8.300 nan 0.000 0.489 659 I N 0.691 121.318 120.570 0.095 0.000 2.286 659 I HA -0.283 3.714 4.170 -0.289 0.000 0.248 659 I C 2.436 178.518 176.117 -0.058 0.000 1.115 659 I CA 1.408 62.707 61.300 -0.002 0.000 1.392 659 I CB -1.259 36.801 38.000 0.100 0.000 1.065 659 I HN 0.228 nan 8.210 nan 0.000 0.418 660 K N 0.160 120.564 120.400 0.007 0.000 2.057 660 K HA -0.258 3.889 4.320 -0.289 0.000 0.206 660 K C 2.308 178.900 176.600 -0.015 0.000 1.050 660 K CA 1.542 57.835 56.287 0.009 0.000 0.935 660 K CB -0.197 32.332 32.500 0.048 0.000 0.715 660 K HN 0.288 nan 8.250 nan 0.000 0.439 661 H N 0.588 119.584 119.070 -0.124 0.000 2.321 661 H HA -0.046 4.337 4.556 -0.288 0.000 0.300 661 H C 2.054 177.248 175.328 -0.224 0.000 1.087 661 H CA 2.244 58.200 56.048 -0.154 0.000 1.319 661 H CB -0.104 29.567 29.762 -0.152 0.000 1.379 661 H HN 0.115 nan 8.280 nan 0.000 0.501 662 M N 0.126 119.416 119.600 -0.517 0.000 2.082 662 M HA -0.204 4.103 4.480 -0.289 0.000 0.258 662 M C 2.165 178.404 176.300 -0.101 0.000 1.069 662 M CA 2.207 57.279 55.300 -0.379 0.000 1.102 662 M CB -0.164 32.239 32.600 -0.328 0.000 1.336 662 M HN 0.470 nan 8.290 nan 0.000 0.404 663 E N -0.130 120.010 120.200 -0.100 0.000 2.077 663 E HA -0.188 3.988 4.350 -0.289 0.000 0.193 663 E C 1.727 178.312 176.600 -0.024 0.000 0.989 663 E CA 1.077 57.456 56.400 -0.035 0.000 0.800 663 E CB -0.203 29.471 29.700 -0.044 0.000 0.746 663 E HN 0.498 nan 8.360 nan 0.000 0.452 664 N N 0.915 119.567 118.700 -0.080 0.000 2.084 664 N HA -0.155 4.412 4.740 -0.289 0.000 0.190 664 N C 1.676 177.121 175.510 -0.107 0.000 1.030 664 N CA 0.960 53.967 53.050 -0.071 0.000 0.849 664 N CB -0.179 38.278 38.487 -0.050 0.000 1.012 664 N HN 0.171 nan 8.380 nan 0.000 0.423 665 E N 0.197 120.253 120.200 -0.239 0.000 2.110 665 E HA -0.137 4.039 4.350 -0.289 0.000 0.193 665 E C 1.938 178.399 176.600 -0.232 0.000 0.988 665 E CA 0.754 56.980 56.400 -0.291 0.000 0.804 665 E CB -0.425 28.980 29.700 -0.491 0.000 0.745 665 E HN 0.500 nan 8.360 nan 0.000 0.458 666 Y N 0.929 121.133 120.300 -0.160 0.000 2.224 666 Y HA -0.152 4.225 4.550 -0.289 0.000 0.289 666 Y C 2.705 178.554 175.900 -0.085 0.000 1.146 666 Y CA 1.571 59.610 58.100 -0.103 0.000 1.182 666 Y CB -0.151 38.258 38.460 -0.085 0.000 0.983 666 Y HN -0.036 nan 8.280 nan 0.000 0.524 667 R N -0.255 120.277 120.500 0.052 0.000 2.073 667 R HA -0.147 4.020 4.340 -0.289 0.000 0.229 667 R C 2.251 178.541 176.300 -0.017 0.000 1.120 667 R CA 1.793 57.904 56.100 0.017 0.000 0.967 667 R CB -0.522 29.783 30.300 0.009 0.000 0.862 667 R HN 0.560 nan 8.270 nan 0.000 0.436 668 C N -2.036 117.240 119.300 -0.039 0.000 2.674 668 C HA 0.385 4.672 4.460 -0.289 0.000 0.276 668 C C 2.154 177.105 174.990 -0.064 0.000 1.300 668 C CA -0.267 58.728 59.018 -0.038 0.000 1.732 668 C CB -0.164 27.567 27.740 -0.015 0.000 2.076 668 C HN 0.425 nan 8.230 nan 0.000 0.548 669 R N 0.064 120.497 120.500 -0.112 0.000 2.487 669 R HA 0.318 4.485 4.340 -0.289 0.000 0.272 669 R C 1.554 177.743 176.300 -0.185 0.000 0.928 669 R CA 0.863 56.877 56.100 -0.143 0.000 1.077 669 R CB 0.455 30.648 30.300 -0.178 0.000 1.265 669 R HN 0.647 nan 8.270 nan 0.000 0.537 670 G N -0.027 108.652 108.800 -0.203 0.000 2.159 670 G HA2 -0.190 3.597 3.960 -0.289 0.000 0.256 670 G HA3 -0.190 3.597 3.960 -0.289 0.000 0.256 670 G C 0.155 174.803 174.900 -0.421 0.000 0.977 670 G CA 0.143 45.105 45.100 -0.229 0.000 0.652 670 G HN 0.794 nan 8.290 nan 0.000 0.531 671 G N -2.407 105.965 108.800 -0.713 0.000 2.324 671 G HA2 0.540 4.327 3.960 -0.289 0.000 0.293 671 G HA3 0.540 4.327 3.960 -0.289 0.000 0.293 671 G C -0.976 173.447 174.900 -0.794 0.000 1.297 671 G CA 0.387 44.736 45.100 -1.252 0.000 0.853 671 G HN 1.842 nan 8.290 nan 0.000 0.535 672 C N 2.083 121.058 119.300 -0.542 0.000 2.887 672 C HA 0.685 4.971 4.460 -0.289 0.000 0.379 672 C C -2.570 172.325 174.990 -0.158 0.000 1.064 672 C CA -1.144 57.724 59.018 -0.250 0.000 1.282 672 C CB 1.018 28.639 27.740 -0.198 0.000 1.749 672 C HN 0.683 nan 8.230 nan 0.000 0.489 673 P HA 0.433 nan 4.420 nan 0.000 0.271 673 P C -0.661 176.527 177.300 -0.187 0.000 1.220 673 P CA 0.531 63.220 63.100 -0.685 0.000 0.768 673 P CB 1.172 32.265 31.700 -1.012 0.000 0.848 674 A N 2.295 125.080 122.820 -0.059 0.000 2.547 674 A HA 0.439 4.585 4.320 -0.289 0.000 0.297 674 A C -1.280 176.357 177.584 0.089 0.000 1.056 674 A CA -0.525 51.571 52.037 0.098 0.000 0.688 674 A CB 1.348 20.542 19.000 0.324 0.000 1.282 674 A HN 0.441 nan 8.150 nan 0.000 0.400 675 D N 1.767 122.203 120.400 0.060 0.000 2.473 675 D HA 0.168 4.635 4.640 -0.289 0.000 0.226 675 D C 0.717 177.139 176.300 0.203 0.000 1.089 675 D CA -0.520 53.538 54.000 0.096 0.000 0.883 675 D CB 0.337 41.117 40.800 -0.033 0.000 1.029 675 D HN 0.588 nan 8.370 nan 0.000 0.517 676 W N 3.919 125.250 121.300 0.052 0.000 2.325 676 W HA -0.244 4.243 4.660 -0.288 0.000 0.299 676 W C 1.592 178.146 176.519 0.060 0.000 1.215 676 W CA 1.089 58.458 57.345 0.040 0.000 1.244 676 W CB 0.115 29.578 29.460 0.004 0.000 1.140 676 W HN 0.292 nan 8.180 nan 0.000 0.523 677 V N -0.302 119.918 119.914 0.510 0.000 2.469 677 V HA -0.321 3.626 4.120 -0.289 0.000 0.251 677 V C 1.547 177.782 176.094 0.235 0.000 1.064 677 V CA 2.130 64.675 62.300 0.409 0.000 1.066 677 V CB -0.896 31.162 31.823 0.391 0.000 0.667 677 V HN 0.313 nan 8.190 nan 0.000 0.461 678 W N -1.517 119.766 121.300 -0.030 0.000 2.630 678 W HA 0.230 4.716 4.660 -0.290 0.000 0.271 678 W C 2.192 178.606 176.519 -0.175 0.000 1.244 678 W CA -0.081 57.212 57.345 -0.087 0.000 1.353 678 W CB -0.190 29.233 29.460 -0.061 0.000 1.080 678 W HN 0.073 nan 8.180 nan 0.000 0.594 679 I N 0.013 120.574 120.570 -0.014 0.000 2.286 679 I HA -0.095 3.902 4.170 -0.289 0.000 0.245 679 I C 0.650 176.588 176.117 -0.300 0.000 1.104 679 I CA 0.831 61.997 61.300 -0.224 0.000 1.397 679 I CB -1.520 36.271 38.000 -0.348 0.000 1.072 679 I HN -0.413 nan 8.210 nan 0.000 0.417 680 V N 4.012 123.650 119.914 -0.460 0.000 2.485 680 V HA 0.040 3.986 4.120 -0.289 0.000 0.287 680 V C -1.883 174.040 176.094 -0.285 0.000 1.022 680 V CA -0.907 61.101 62.300 -0.487 0.000 1.067 680 V CB -0.125 31.154 31.823 -0.906 0.000 0.967 680 V HN 0.130 nan 8.190 nan 0.000 0.479 681 P HA 0.138 nan 4.420 nan 0.000 0.269 681 P C -1.881 175.297 177.300 -0.203 0.000 1.215 681 P CA -1.141 61.842 63.100 -0.196 0.000 0.780 681 P CB 0.079 31.663 31.700 -0.192 0.000 0.898 682 P HA 0.025 nan 4.420 nan 0.000 0.245 682 P C -0.063 177.131 177.300 -0.176 0.000 1.212 682 P CA 1.028 64.017 63.100 -0.185 0.000 0.774 682 P CB 0.017 31.601 31.700 -0.194 0.000 0.999 683 M N -4.910 114.553 119.600 -0.229 0.000 2.575 683 M HA 0.544 4.851 4.480 -0.289 0.000 0.284 683 M C -0.257 175.943 176.300 -0.167 0.000 1.253 683 M CA -0.692 54.493 55.300 -0.193 0.000 0.861 683 M CB 1.968 34.435 32.600 -0.222 0.000 1.733 683 M HN -0.382 nan 8.290 nan 0.000 0.462 684 S N 0.445 116.099 115.700 -0.077 0.000 3.587 684 S HA -0.170 4.126 4.470 -0.289 0.000 0.337 684 S C 1.098 175.683 174.600 -0.024 0.000 1.119 684 S CA 0.857 59.051 58.200 -0.010 0.000 0.976 684 S CB -1.853 61.409 63.200 0.104 0.000 0.922 684 S HN 1.202 nan 8.310 nan 0.000 0.503 685 G N 2.028 110.793 108.800 -0.060 0.000 2.553 685 G HA2 -0.313 3.474 3.960 -0.289 0.000 0.218 685 G HA3 -0.313 3.474 3.960 -0.289 0.000 0.218 685 G C 1.406 176.236 174.900 -0.116 0.000 1.195 685 G CA 1.538 46.624 45.100 -0.022 0.000 0.779 685 G HN 1.267 nan 8.290 nan 0.000 0.577 686 S N 0.523 115.922 115.700 -0.502 0.000 2.603 686 S HA 0.102 4.399 4.470 -0.289 0.000 0.220 686 S C 2.113 176.667 174.600 -0.077 0.000 0.967 686 S CA 0.672 58.392 58.200 -0.801 0.000 0.920 686 S CB -0.310 62.077 63.200 -1.355 0.000 0.773 686 S HN 0.717 nan 8.310 nan 0.000 0.529 687 I N 0.765 121.339 120.570 0.008 0.000 3.684 687 I HA 0.195 4.192 4.170 -0.289 0.000 0.304 687 I C 0.585 176.832 176.117 0.216 0.000 1.278 687 I CA -0.090 61.290 61.300 0.132 0.000 1.272 687 I CB -0.705 37.372 38.000 0.127 0.000 1.029 687 I HN 0.229 nan 8.210 nan 0.000 0.458 688 T N -1.261 113.412 114.554 0.198 0.000 2.907 688 T HA 0.437 4.614 4.350 -0.289 0.000 0.284 688 T C -1.535 173.340 174.700 0.293 0.000 1.004 688 T CA -1.887 60.343 62.100 0.218 0.000 1.063 688 T CB 1.536 70.484 68.868 0.133 0.000 0.992 688 T HN -0.067 nan 8.240 nan 0.000 0.483 689 P HA -0.041 nan 4.420 nan 0.000 0.223 689 P C 1.778 179.285 177.300 0.345 0.000 1.151 689 P CA 0.717 64.013 63.100 0.327 0.000 0.787 689 P CB -0.355 31.477 31.700 0.220 0.000 0.788 690 V N -3.856 116.205 119.914 0.246 0.000 2.626 690 V HA -0.180 3.767 4.120 -0.289 0.000 0.252 690 V C 2.315 178.484 176.094 0.125 0.000 1.067 690 V CA 1.073 63.479 62.300 0.177 0.000 1.081 690 V CB -2.209 29.647 31.823 0.055 0.000 0.686 690 V HN -0.112 nan 8.190 nan 0.000 0.468 691 F N 1.706 121.636 119.950 -0.034 0.000 2.161 691 F HA -0.181 4.173 4.527 -0.289 0.000 0.300 691 F C 2.489 178.407 175.800 0.197 0.000 1.089 691 F CA 2.303 60.288 58.000 -0.025 0.000 1.282 691 F CB -0.213 38.655 39.000 -0.221 0.000 1.010 691 F HN 0.272 nan 8.300 nan 0.000 0.485 692 H N -1.192 118.211 119.070 0.555 0.000 2.539 692 H HA 0.093 4.475 4.556 -0.289 0.000 0.267 692 H C 0.337 175.913 175.328 0.413 0.000 0.982 692 H CA 0.245 56.580 56.048 0.477 0.000 1.146 692 H CB -0.113 29.898 29.762 0.416 0.000 1.382 692 H HN 0.246 nan 8.280 nan 0.000 0.577 693 Q N 2.077 122.152 119.800 0.459 0.000 2.331 693 Q HA 0.137 4.303 4.340 -0.289 0.000 0.257 693 Q C -0.577 175.654 176.000 0.384 0.000 0.957 693 Q CA -0.352 55.666 55.803 0.360 0.000 0.923 693 Q CB 0.667 29.586 28.738 0.302 0.000 1.212 693 Q HN 0.223 nan 8.270 nan 0.000 0.443 694 E N 3.597 123.970 120.200 0.287 0.000 2.392 694 E HA 0.182 4.358 4.350 -0.289 0.000 0.264 694 E C -0.516 176.213 176.600 0.215 0.000 1.024 694 E CA 0.421 56.949 56.400 0.212 0.000 0.903 694 E CB 0.729 30.535 29.700 0.176 0.000 0.963 694 E HN 0.599 nan 8.360 nan 0.000 0.432 695 M N 2.644 122.378 119.600 0.224 0.000 2.518 695 M HA 0.380 4.687 4.480 -0.289 0.000 0.300 695 M C -1.028 175.389 176.300 0.195 0.000 1.175 695 M CA -0.653 54.797 55.300 0.250 0.000 0.890 695 M CB 1.766 34.564 32.600 0.330 0.000 1.710 695 M HN 0.233 nan 8.290 nan 0.000 0.453 696 L N 1.941 123.298 121.223 0.224 0.000 2.307 696 L HA 0.501 4.668 4.340 -0.289 0.000 0.284 696 L C -0.358 176.625 176.870 0.189 0.000 1.023 696 L CA -0.408 54.571 54.840 0.231 0.000 0.810 696 L CB 1.477 43.727 42.059 0.318 0.000 1.231 696 L HN 0.712 nan 8.230 nan 0.000 0.423 697 N N 2.882 121.677 118.700 0.159 0.000 2.408 697 N HA 0.531 5.098 4.740 -0.289 0.000 0.280 697 N C -1.708 173.896 175.510 0.158 0.000 1.002 697 N CA -0.423 52.652 53.050 0.043 0.000 0.907 697 N CB 1.190 39.700 38.487 0.039 0.000 1.161 697 N HN 0.484 nan 8.380 nan 0.000 0.488 698 Y N 0.090 120.408 120.300 0.031 0.000 2.656 698 Y HA 0.482 4.859 4.550 -0.288 0.000 0.334 698 Y C -1.316 174.592 175.900 0.013 0.000 1.179 698 Y CA -1.373 56.743 58.100 0.028 0.000 1.050 698 Y CB 0.810 39.301 38.460 0.051 0.000 1.308 698 Y HN 0.180 nan 8.280 nan 0.000 0.456 699 R N 2.525 123.134 120.500 0.182 0.000 2.255 699 R HA 0.655 4.822 4.340 -0.289 0.000 0.326 699 R C -1.372 174.999 176.300 0.118 0.000 0.986 699 R CA -0.673 55.476 56.100 0.081 0.000 0.847 699 R CB 1.517 31.850 30.300 0.055 0.000 1.111 699 R HN 0.687 nan 8.270 nan 0.000 0.452 700 L N 1.706 122.969 121.223 0.067 0.000 2.333 700 L HA 0.531 4.697 4.340 -0.289 0.000 0.269 700 L C 0.522 177.410 176.870 0.029 0.000 1.010 700 L CA -0.921 53.961 54.840 0.070 0.000 0.818 700 L CB 2.291 44.389 42.059 0.064 0.000 1.306 700 L HN 0.663 nan 8.230 nan 0.000 0.430 701 T N -1.211 113.368 114.554 0.042 0.000 2.918 701 T HA 0.602 4.779 4.350 -0.289 0.000 0.286 701 T C -2.666 172.082 174.700 0.078 0.000 1.026 701 T CA -2.230 59.889 62.100 0.032 0.000 1.031 701 T CB 1.634 70.525 68.868 0.038 0.000 1.046 701 T HN 0.187 nan 8.240 nan 0.000 0.479 702 P HA 0.305 nan 4.420 nan 0.000 0.269 702 P C -0.580 176.644 177.300 -0.127 0.000 1.215 702 P CA -0.215 62.856 63.100 -0.048 0.000 0.780 702 P CB 0.479 32.141 31.700 -0.065 0.000 0.898 703 S N 0.477 116.059 115.700 -0.198 0.000 2.588 703 S HA 0.668 4.964 4.470 -0.289 0.000 0.275 703 S C -1.173 173.230 174.600 -0.328 0.000 1.130 703 S CA -0.830 57.249 58.200 -0.202 0.000 0.855 703 S CB 0.834 63.995 63.200 -0.066 0.000 1.116 703 S HN 0.137 nan 8.310 nan 0.000 0.472 704 F N 1.227 121.167 119.950 -0.017 0.000 2.408 704 F HA 0.563 4.916 4.527 -0.290 0.000 0.344 704 F C 0.823 176.635 175.800 0.020 0.000 1.112 704 F CA -0.337 57.667 58.000 0.007 0.000 1.096 704 F CB 1.314 40.304 39.000 -0.017 0.000 1.129 704 F HN 0.474 nan 8.300 nan 0.000 0.486 705 E N 2.421 122.757 120.200 0.227 0.000 2.266 705 E HA 0.115 4.292 4.350 -0.289 0.000 0.268 705 E C -1.424 175.276 176.600 0.168 0.000 0.879 705 E CA -0.999 55.492 56.400 0.153 0.000 0.762 705 E CB 2.558 32.313 29.700 0.092 0.000 1.199 705 E HN 0.569 nan 8.360 nan 0.000 0.422 706 Y N 2.806 123.129 120.300 0.039 0.000 2.497 706 Y HA -0.020 4.358 4.550 -0.286 0.000 0.334 706 Y C 0.208 176.107 175.900 -0.001 0.000 1.199 706 Y CA 0.379 58.492 58.100 0.021 0.000 1.425 706 Y CB 0.621 39.086 38.460 0.008 0.000 1.291 706 Y HN 0.353 nan 8.280 nan 0.000 0.562 707 Q N 7.172 126.605 119.800 -0.612 0.000 2.394 707 Q HA 0.614 4.781 4.340 -0.289 0.000 0.273 707 Q C -2.990 172.561 176.000 -0.748 0.000 1.089 707 Q CA -2.522 53.006 55.803 -0.458 0.000 0.812 707 Q CB 2.380 30.967 28.738 -0.252 0.000 1.353 707 Q HN 0.381 nan 8.270 nan 0.000 0.438 708 P HA 0.043 nan 4.420 nan 0.000 0.272 708 P C -0.748 176.229 177.300 -0.538 0.000 1.230 708 P CA -0.163 62.718 63.100 -0.366 0.000 0.788 708 P CB 0.468 32.051 31.700 -0.196 0.000 0.949 709 D N 2.903 122.901 120.400 -0.671 0.000 2.487 709 D HA -0.008 4.459 4.640 -0.289 0.000 0.243 709 D C -1.081 174.551 176.300 -1.114 0.000 1.154 709 D CA -0.887 52.422 54.000 -1.152 0.000 0.876 709 D CB 0.124 39.768 40.800 -1.926 0.000 1.161 709 D HN 0.288 nan 8.370 nan 0.000 0.478 710 P HA -0.121 nan 4.420 nan 0.000 0.222 710 P C 1.381 178.167 177.300 -0.858 0.000 1.147 710 P CA 0.879 63.405 63.100 -0.956 0.000 0.790 710 P CB -0.099 30.789 31.700 -1.353 0.000 0.780 711 W N 0.540 121.358 121.300 -0.803 0.000 2.525 711 W HA 0.048 4.532 4.660 -0.293 0.000 0.259 711 W C 1.438 177.923 176.519 -0.056 0.000 1.253 711 W CA 0.331 57.480 57.345 -0.327 0.000 1.262 711 W CB -2.082 27.363 29.460 -0.025 0.000 1.122 711 W HN -0.186 nan 8.180 nan 0.000 0.607 712 N N 0.920 119.463 118.700 -0.262 0.000 2.142 712 N HA -0.120 4.447 4.740 -0.289 0.000 0.186 712 N C 1.516 176.989 175.510 -0.062 0.000 1.023 712 N CA 2.597 55.581 53.050 -0.109 0.000 0.852 712 N CB -0.919 37.441 38.487 -0.212 0.000 0.998 712 N HN 0.305 nan 8.380 nan 0.000 0.424 713 T N -0.764 113.706 114.554 -0.139 0.000 2.939 713 T HA -0.044 4.133 4.350 -0.289 0.000 0.254 713 T C 0.848 175.533 174.700 -0.025 0.000 1.041 713 T CA 0.249 62.297 62.100 -0.087 0.000 1.142 713 T CB -0.428 68.364 68.868 -0.128 0.000 0.874 713 T HN 0.245 nan 8.240 nan 0.000 0.452 714 H N 2.383 121.366 119.070 -0.146 0.000 2.972 714 H HA 0.317 4.701 4.556 -0.286 0.000 0.343 714 H C -0.334 174.928 175.328 -0.111 0.000 1.054 714 H CA -0.315 55.645 56.048 -0.146 0.000 1.412 714 H CB 0.366 30.029 29.762 -0.164 0.000 1.385 714 H HN 0.127 nan 8.280 nan 0.000 0.600 715 V N 2.952 122.488 119.914 -0.629 0.000 2.448 715 V HA 0.333 4.279 4.120 -0.289 0.000 0.295 715 V C -0.291 175.466 176.094 -0.562 0.000 1.025 715 V CA -1.174 60.899 62.300 -0.379 0.000 0.859 715 V CB 0.474 32.195 31.823 -0.171 0.000 0.988 715 V HN 0.675 nan 8.190 nan 0.000 0.431 716 W N 0.000 121.208 121.300 -0.154 0.000 2.388 716 W HA 0.000 4.479 4.660 -0.301 0.000 0.303 716 W CA 0.000 57.321 57.345 -0.040 0.000 1.226 716 W CB 0.000 29.496 29.460 0.061 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535