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 3jx5_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 175.991 176.300 -0.516 0.000 0.893 299 R CA 0.000 55.700 56.100 -0.666 0.000 0.921 299 R CB 0.000 30.153 30.300 -0.245 0.000 0.687 300 F N 4.261 124.271 119.950 0.099 0.000 2.443 300 F HA 0.560 5.089 4.527 0.004 0.000 0.335 300 F C 0.205 176.064 175.800 0.098 0.000 1.104 300 F CA -0.924 57.153 58.000 0.128 0.000 1.013 300 F CB 1.481 40.522 39.000 0.069 0.000 1.136 300 F HN 0.093 nan 8.300 nan 0.000 0.470 301 L N 3.282 124.667 121.223 0.270 0.000 2.346 301 L HA 0.512 4.854 4.340 0.004 0.000 0.276 301 L C -0.634 176.322 176.870 0.143 0.000 1.006 301 L CA -0.898 54.005 54.840 0.104 0.000 0.817 301 L CB 2.126 44.126 42.059 -0.098 0.000 1.272 301 L HN 0.604 nan 8.230 nan 0.000 0.421 302 K N 2.524 122.980 120.400 0.094 0.000 2.159 302 K HA 0.654 4.976 4.320 0.004 0.000 0.266 302 K C -0.994 175.638 176.600 0.053 0.000 0.975 302 K CA -0.730 55.599 56.287 0.068 0.000 0.865 302 K CB 2.327 34.848 32.500 0.034 0.000 1.087 302 K HN 0.364 nan 8.250 nan 0.000 0.446 303 V N -0.574 119.350 119.914 0.017 0.000 2.680 303 V HA 0.548 4.670 4.120 0.004 0.000 0.309 303 V C -0.616 175.440 176.094 -0.063 0.000 1.052 303 V CA -1.005 61.300 62.300 0.007 0.000 0.908 303 V CB 1.539 33.364 31.823 0.003 0.000 1.001 303 V HN 0.737 nan 8.190 nan 0.000 0.431 304 K N 2.995 123.375 120.400 -0.034 0.000 2.270 304 K HA 0.416 4.739 4.320 0.004 0.000 0.255 304 K C -0.810 175.742 176.600 -0.081 0.000 0.936 304 K CA -0.659 55.528 56.287 -0.167 0.000 0.809 304 K CB 1.705 33.971 32.500 -0.390 0.000 1.131 304 K HN 0.898 nan 8.250 nan 0.000 0.427 305 N N 3.881 122.516 118.700 -0.108 0.000 2.419 305 N HA 0.073 4.815 4.740 0.004 0.000 0.264 305 N C -0.221 175.272 175.510 -0.029 0.000 1.031 305 N CA -0.222 52.851 53.050 0.038 0.000 0.951 305 N CB 0.495 39.009 38.487 0.045 0.000 1.101 305 N HN 0.663 nan 8.380 nan 0.000 0.488 306 W N 2.207 123.587 121.300 0.132 0.000 3.047 306 W HA 0.132 4.793 4.660 0.003 0.000 0.250 306 W C 2.016 178.597 176.519 0.102 0.000 1.314 306 W CA -0.134 57.288 57.345 0.127 0.000 1.540 306 W CB 0.359 29.917 29.460 0.163 0.000 1.127 306 W HN 0.671 nan 8.180 nan 0.000 0.679 307 E N -0.469 119.863 120.200 0.219 0.000 2.140 307 E HA -0.114 4.239 4.350 0.004 0.000 0.191 307 E C 2.055 178.661 176.600 0.011 0.000 0.973 307 E CA 1.693 58.113 56.400 0.032 0.000 0.829 307 E CB 0.158 29.779 29.700 -0.132 0.000 0.781 307 E HN 0.164 nan 8.360 nan 0.000 0.466 308 T N -3.023 111.534 114.554 0.006 0.000 3.010 308 T HA 0.114 4.467 4.350 0.004 0.000 0.257 308 T C 0.226 174.890 174.700 -0.060 0.000 1.020 308 T CA 0.360 62.446 62.100 -0.024 0.000 0.938 308 T CB 0.306 69.163 68.868 -0.018 0.000 1.049 308 T HN -0.006 nan 8.240 nan 0.000 0.522 309 D N 0.308 120.645 120.400 -0.105 0.000 3.059 309 D HA -0.124 4.519 4.640 0.004 0.000 0.213 309 D C -0.114 176.090 176.300 -0.160 0.000 1.144 309 D CA 0.591 54.483 54.000 -0.180 0.000 0.975 309 D CB -2.096 38.613 40.800 -0.152 0.000 1.125 309 D HN 0.474 nan 8.370 nan 0.000 0.412 310 V N 0.973 120.815 119.914 -0.120 0.000 2.493 310 V HA 0.087 4.209 4.120 0.004 0.000 0.292 310 V C 0.960 176.967 176.094 -0.145 0.000 1.016 310 V CA 0.023 62.256 62.300 -0.113 0.000 1.097 310 V CB 1.277 33.047 31.823 -0.088 0.000 0.947 310 V HN -0.033 nan 8.190 nan 0.000 0.479 311 V N 7.361 127.191 119.914 -0.140 0.000 2.435 311 V HA 0.508 4.631 4.120 0.004 0.000 0.290 311 V C -0.011 176.000 176.094 -0.139 0.000 1.030 311 V CA -0.492 61.723 62.300 -0.142 0.000 0.881 311 V CB 1.566 33.317 31.823 -0.121 0.000 0.983 311 V HN 0.623 nan 8.190 nan 0.000 0.445 312 L N 3.451 124.564 121.223 -0.182 0.000 2.333 312 L HA 0.678 5.020 4.340 0.004 0.000 0.269 312 L C -0.086 176.761 176.870 -0.038 0.000 1.010 312 L CA -0.440 54.271 54.840 -0.215 0.000 0.818 312 L CB 2.503 44.163 42.059 -0.665 0.000 1.306 312 L HN 0.537 nan 8.230 nan 0.000 0.430 313 T N 0.138 114.771 114.554 0.132 0.000 2.772 313 T HA 0.202 4.555 4.350 0.004 0.000 0.288 313 T C -0.799 174.125 174.700 0.373 0.000 0.994 313 T CA -0.461 61.765 62.100 0.211 0.000 0.951 313 T CB 1.226 70.146 68.868 0.086 0.000 0.933 313 T HN 0.414 nan 8.240 nan 0.000 0.447 314 D N 2.393 123.035 120.400 0.405 0.000 2.274 314 D HA 0.222 4.865 4.640 0.004 0.000 0.239 314 D C 0.942 177.454 176.300 0.353 0.000 1.104 314 D CA -0.283 53.916 54.000 0.331 0.000 0.840 314 D CB 1.603 42.621 40.800 0.364 0.000 1.100 314 D HN 0.618 nan 8.370 nan 0.000 0.477 315 T N 1.015 115.678 114.554 0.182 0.000 2.969 315 T HA -0.035 4.318 4.350 0.004 0.000 0.250 315 T C 1.921 176.484 174.700 -0.228 0.000 1.021 315 T CA -0.227 61.905 62.100 0.054 0.000 1.003 315 T CB 0.020 68.981 68.868 0.156 0.000 1.040 315 T HN 0.244 nan 8.240 nan 0.000 0.492 316 L N 3.188 124.334 121.223 -0.129 0.000 2.127 316 L HA -0.147 4.196 4.340 0.004 0.000 0.211 316 L C 2.636 179.314 176.870 -0.321 0.000 1.089 316 L CA 1.974 56.725 54.840 -0.149 0.000 0.757 316 L CB -0.836 41.209 42.059 -0.023 0.000 0.899 316 L HN 0.593 nan 8.230 nan 0.000 0.434 317 H N -1.316 117.420 119.070 -0.556 0.000 2.489 317 H HA -0.161 4.398 4.556 0.004 0.000 0.295 317 H C 1.949 177.010 175.328 -0.444 0.000 1.082 317 H CA 1.499 56.949 56.048 -0.996 0.000 1.295 317 H CB -0.731 28.437 29.762 -0.990 0.000 1.380 317 H HN 0.444 nan 8.280 nan 0.000 0.548 318 L N 0.494 121.185 121.223 -0.887 0.000 2.265 318 L HA -0.098 4.244 4.340 0.004 0.000 0.215 318 L C 1.732 178.450 176.870 -0.253 0.000 1.117 318 L CA 0.986 55.523 54.840 -0.504 0.000 0.782 318 L CB -0.219 41.564 42.059 -0.460 0.000 0.914 318 L HN 0.093 nan 8.230 nan 0.000 0.441 319 K N -0.150 120.123 120.400 -0.212 0.000 2.469 319 K HA 0.149 4.471 4.320 0.004 0.000 0.201 319 K C 0.506 177.079 176.600 -0.045 0.000 1.028 319 K CA 0.063 56.291 56.287 -0.099 0.000 1.170 319 K CB 0.356 32.816 32.500 -0.066 0.000 0.874 319 K HN 0.003 nan 8.250 nan 0.000 0.507 320 S N 0.884 116.545 115.700 -0.065 0.000 2.513 320 S HA 0.196 4.668 4.470 0.004 0.000 0.276 320 S C 1.067 175.679 174.600 0.020 0.000 1.254 320 S CA -0.310 57.901 58.200 0.018 0.000 1.053 320 S CB 0.763 63.973 63.200 0.017 0.000 0.958 320 S HN 0.424 nan 8.310 nan 0.000 0.491 321 T N 3.785 118.365 114.554 0.043 0.000 3.151 321 T HA 0.319 4.671 4.350 0.004 0.000 0.239 321 T C 0.850 175.573 174.700 0.038 0.000 0.979 321 T CA -0.258 61.862 62.100 0.032 0.000 1.194 321 T CB -0.626 68.260 68.868 0.029 0.000 0.982 321 T HN 0.490 nan 8.240 nan 0.000 0.428 322 L N 1.934 123.184 121.223 0.045 0.000 2.479 322 L HA 0.269 4.612 4.340 0.004 0.000 0.270 322 L C 0.594 177.494 176.870 0.050 0.000 1.236 322 L CA -0.207 54.658 54.840 0.042 0.000 0.823 322 L CB 0.068 42.150 42.059 0.037 0.000 1.098 322 L HN 0.309 nan 8.230 nan 0.000 0.500 323 E N -0.468 119.758 120.200 0.043 0.000 2.349 323 E HA 0.110 4.463 4.350 0.004 0.000 0.262 323 E C 0.505 177.137 176.600 0.052 0.000 1.088 323 E CA 0.129 56.556 56.400 0.046 0.000 0.899 323 E CB 1.129 30.851 29.700 0.037 0.000 1.044 323 E HN 0.723 nan 8.360 nan 0.000 0.420 324 T N -1.729 112.858 114.554 0.056 0.000 3.037 324 T HA 0.243 4.596 4.350 0.004 0.000 0.251 324 T C 1.354 176.083 174.700 0.049 0.000 1.079 324 T CA 0.293 62.428 62.100 0.059 0.000 1.067 324 T CB 0.340 69.251 68.868 0.072 0.000 0.948 324 T HN 0.757 nan 8.240 nan 0.000 0.496 325 G N 0.448 109.274 108.800 0.044 0.000 2.254 325 G HA2 -0.236 3.726 3.960 0.004 0.000 0.225 325 G HA3 -0.236 3.726 3.960 0.004 0.000 0.225 325 G C 0.300 175.224 174.900 0.040 0.000 1.003 325 G CA -0.234 44.890 45.100 0.040 0.000 0.622 325 G HN 0.722 nan 8.290 nan 0.000 0.507 326 C N 1.884 121.209 119.300 0.042 0.000 2.443 326 C HA 0.850 5.312 4.460 0.004 0.000 0.369 326 C C 1.095 176.106 174.990 0.035 0.000 1.241 326 C CA 0.593 59.633 59.018 0.038 0.000 2.413 326 C CB 0.867 28.628 27.740 0.035 0.000 2.451 326 C HN 0.954 nan 8.230 nan 0.000 0.595 327 T N -1.291 113.283 114.554 0.034 0.000 2.831 327 T HA 0.396 4.749 4.350 0.004 0.000 0.287 327 T C 0.377 175.072 174.700 -0.010 0.000 1.070 327 T CA -0.512 61.606 62.100 0.030 0.000 1.010 327 T CB 0.961 69.872 68.868 0.071 0.000 1.264 327 T HN 0.508 nan 8.240 nan 0.000 0.532 328 E N -0.398 119.763 120.200 -0.065 0.000 2.265 328 E HA -0.034 4.318 4.350 0.004 0.000 0.196 328 E C 1.249 177.683 176.600 -0.276 0.000 0.996 328 E CA 1.392 57.674 56.400 -0.196 0.000 0.832 328 E CB -0.345 29.171 29.700 -0.306 0.000 0.756 328 E HN 0.771 nan 8.360 nan 0.000 0.491 329 H N -1.546 117.526 119.070 0.003 0.000 2.750 329 H HA 0.429 4.987 4.556 0.004 0.000 0.263 329 H C -0.160 175.170 175.328 0.002 0.000 0.964 329 H CA -0.086 55.963 56.048 0.002 0.000 1.205 329 H CB 1.138 30.902 29.762 0.003 0.000 1.454 329 H HN -0.011 nan 8.280 nan 0.000 0.503 330 I N 0.258 120.885 120.570 0.096 0.000 2.692 330 I HA 0.209 4.382 4.170 0.004 0.000 0.293 330 I C -1.427 174.712 176.117 0.036 0.000 1.200 330 I CA -0.894 60.443 61.300 0.061 0.000 1.036 330 I CB 1.614 39.651 38.000 0.062 0.000 1.258 330 I HN 0.081 nan 8.210 nan 0.000 0.421 331 C N 7.846 127.161 119.300 0.025 0.000 2.273 331 C HA 0.535 4.997 4.460 0.004 0.000 0.328 331 C C 0.809 175.817 174.990 0.030 0.000 1.275 331 C CA -0.513 58.518 59.018 0.022 0.000 1.704 331 C CB 0.352 28.096 27.740 0.007 0.000 2.326 331 C HN 0.820 nan 8.230 nan 0.000 0.517 332 M N 4.835 124.458 119.600 0.039 0.000 2.560 332 M HA 0.189 4.671 4.480 0.004 0.000 0.297 332 M C 1.850 178.187 176.300 0.062 0.000 1.201 332 M CA 0.107 55.435 55.300 0.047 0.000 0.973 332 M CB -0.115 32.512 32.600 0.044 0.000 1.401 332 M HN 0.998 nan 8.290 nan 0.000 0.497 333 G N 1.448 110.286 108.800 0.063 0.000 2.517 333 G HA2 -0.241 3.722 3.960 0.004 0.000 0.222 333 G HA3 -0.241 3.722 3.960 0.004 0.000 0.222 333 G C 1.453 176.434 174.900 0.135 0.000 1.109 333 G CA 1.615 46.770 45.100 0.090 0.000 0.746 333 G HN 0.585 nan 8.290 nan 0.000 0.576 334 S N -0.458 115.312 115.700 0.116 0.000 2.557 334 S HA 0.368 4.841 4.470 0.004 0.000 0.223 334 S C 0.638 175.323 174.600 0.142 0.000 0.969 334 S CA -0.669 57.618 58.200 0.145 0.000 0.927 334 S CB 0.103 63.363 63.200 0.100 0.000 0.806 334 S HN 0.028 nan 8.310 nan 0.000 0.489 335 I N 2.588 123.227 120.570 0.116 0.000 2.441 335 I HA 0.171 4.344 4.170 0.004 0.000 0.287 335 I C 1.647 177.837 176.117 0.122 0.000 1.049 335 I CA -0.150 61.207 61.300 0.095 0.000 1.381 335 I CB 0.888 38.923 38.000 0.059 0.000 1.409 335 I HN 0.022 nan 8.210 nan 0.000 0.523 336 V N 7.338 127.326 119.914 0.123 0.000 2.270 336 V HA -0.150 3.973 4.120 0.004 0.000 0.245 336 V C 1.027 177.092 176.094 -0.049 0.000 1.043 336 V CA 1.481 63.864 62.300 0.140 0.000 1.014 336 V CB -0.265 31.650 31.823 0.153 0.000 0.645 336 V HN 0.547 nan 8.190 nan 0.000 0.447 337 L N 2.019 123.195 121.223 -0.078 0.000 2.356 337 L HA 0.448 4.790 4.340 0.004 0.000 0.264 337 L C -2.164 174.688 176.870 -0.030 0.000 1.029 337 L CA -1.289 53.481 54.840 -0.117 0.000 0.897 337 L CB 0.528 42.489 42.059 -0.162 0.000 1.256 337 L HN 0.239 nan 8.230 nan 0.000 0.444 349 R N 3.197 123.697 120.500 -0.001 0.000 2.732 349 R HA 0.789 5.131 4.340 0.004 0.000 0.278 349 R C -0.329 175.983 176.300 0.020 0.000 0.976 349 R CA -0.531 55.574 56.100 0.008 0.000 0.963 349 R CB 2.267 32.571 30.300 0.006 0.000 1.150 349 R HN 0.764 nan 8.270 nan 0.000 0.478 350 T N 2.039 116.609 114.554 0.026 0.000 2.922 350 T HA 0.145 4.498 4.350 0.004 0.000 0.285 350 T C 1.111 175.840 174.700 0.048 0.000 1.005 350 T CA -0.598 61.521 62.100 0.032 0.000 1.061 350 T CB 1.333 70.217 68.868 0.027 0.000 1.007 350 T HN 0.442 nan 8.240 nan 0.000 0.502 351 K N 1.300 121.729 120.400 0.049 0.000 2.074 351 K HA -0.225 4.097 4.320 0.004 0.000 0.209 351 K C 1.818 178.462 176.600 0.073 0.000 1.048 351 K CA 1.909 58.235 56.287 0.064 0.000 0.926 351 K CB -0.210 32.314 32.500 0.041 0.000 0.713 351 K HN 0.697 nan 8.250 nan 0.000 0.444 352 D N 1.751 122.182 120.400 0.052 0.000 2.205 352 D HA -0.262 4.381 4.640 0.004 0.000 0.190 352 D C 2.127 178.470 176.300 0.073 0.000 1.002 352 D CA 2.447 56.478 54.000 0.052 0.000 0.848 352 D CB -0.130 40.691 40.800 0.035 0.000 0.975 352 D HN 0.365 nan 8.370 nan 0.000 0.449 353 Q N -0.520 119.317 119.800 0.062 0.000 2.230 353 Q HA -0.111 4.231 4.340 0.004 0.000 0.202 353 Q C 2.391 178.438 176.000 0.079 0.000 0.963 353 Q CA 0.669 56.509 55.803 0.062 0.000 0.866 353 Q CB -0.427 28.337 28.738 0.043 0.000 0.931 353 Q HN 0.401 nan 8.270 nan 0.000 0.452 354 L N 0.449 121.730 121.223 0.098 0.000 2.056 354 L HA -0.052 4.290 4.340 0.004 0.000 0.207 354 L C 2.132 179.080 176.870 0.130 0.000 1.078 354 L CA 1.531 56.443 54.840 0.120 0.000 0.749 354 L CB -0.765 41.380 42.059 0.143 0.000 0.901 354 L HN 0.169 nan 8.230 nan 0.000 0.433 355 F N 0.936 120.893 119.950 0.012 0.000 2.186 355 F HA -0.033 4.497 4.527 0.004 0.000 0.299 355 F C -0.530 175.269 175.800 -0.002 0.000 1.090 355 F CA 0.914 58.900 58.000 -0.024 0.000 1.307 355 F CB -1.441 37.533 39.000 -0.043 0.000 1.019 355 F HN 0.149 nan 8.300 nan 0.000 0.489 356 P HA -0.220 nan 4.420 nan 0.000 0.215 356 P C 2.085 179.348 177.300 -0.061 0.000 1.157 356 P CA 1.853 64.948 63.100 -0.008 0.000 0.874 356 P CB -0.216 31.514 31.700 0.050 0.000 0.790 357 L N -1.259 119.953 121.223 -0.019 0.000 2.093 357 L HA -0.136 4.206 4.340 0.004 0.000 0.208 357 L C 2.602 179.483 176.870 0.019 0.000 1.085 357 L CA 1.539 56.389 54.840 0.017 0.000 0.755 357 L CB -1.178 40.907 42.059 0.042 0.000 0.904 357 L HN -0.059 nan 8.230 nan 0.000 0.435 358 A N 0.241 123.003 122.820 -0.097 0.000 1.873 358 A HA -0.239 4.084 4.320 0.004 0.000 0.215 358 A C 2.407 179.863 177.584 -0.214 0.000 1.186 358 A CA 1.878 53.824 52.037 -0.152 0.000 0.616 358 A CB -0.440 18.232 19.000 -0.547 0.000 0.823 358 A HN 0.308 nan 8.150 nan 0.000 0.442 359 K N -0.263 119.833 120.400 -0.506 0.000 2.032 359 K HA -0.225 4.098 4.320 0.004 0.000 0.209 359 K C 2.053 178.603 176.600 -0.083 0.000 1.048 359 K CA 1.794 57.842 56.287 -0.397 0.000 0.927 359 K CB -0.212 31.999 32.500 -0.481 0.000 0.712 359 K HN 0.605 nan 8.250 nan 0.000 0.441 360 E N -0.393 119.792 120.200 -0.026 0.000 2.049 360 E HA -0.236 4.117 4.350 0.004 0.000 0.198 360 E C 1.871 178.549 176.600 0.129 0.000 1.007 360 E CA 1.674 58.113 56.400 0.065 0.000 0.809 360 E CB -0.243 29.499 29.700 0.071 0.000 0.749 360 E HN 0.370 nan 8.360 nan 0.000 0.450 361 F N 1.140 121.103 119.950 0.022 0.000 2.102 361 F HA -0.162 4.367 4.527 0.004 0.000 0.298 361 F C 1.863 177.717 175.800 0.091 0.000 1.105 361 F CA 1.352 59.394 58.000 0.069 0.000 1.239 361 F CB -0.222 38.829 39.000 0.085 0.000 0.991 361 F HN -0.002 nan 8.300 nan 0.000 0.474 362 L N -0.149 121.006 121.223 -0.114 0.000 2.141 362 L HA -0.185 4.158 4.340 0.004 0.000 0.209 362 L C 2.020 178.904 176.870 0.024 0.000 1.094 362 L CA 1.286 56.078 54.840 -0.081 0.000 0.763 362 L CB -0.903 41.216 42.059 0.101 0.000 0.908 362 L HN 0.077 nan 8.230 nan 0.000 0.437 363 D N -0.099 120.349 120.400 0.080 0.000 2.097 363 D HA -0.192 4.450 4.640 0.004 0.000 0.195 363 D C 2.308 178.637 176.300 0.048 0.000 0.989 363 D CA 1.078 55.179 54.000 0.167 0.000 0.827 363 D CB -0.098 40.878 40.800 0.294 0.000 0.966 363 D HN 0.321 nan 8.370 nan 0.000 0.456 364 Q N -0.798 118.968 119.800 -0.058 0.000 2.002 364 Q HA -0.206 4.136 4.340 0.004 0.000 0.204 364 Q C 2.106 177.895 176.000 -0.351 0.000 0.988 364 Q CA 1.313 57.039 55.803 -0.127 0.000 0.843 364 Q CB -0.342 28.367 28.738 -0.049 0.000 0.908 364 Q HN 0.393 nan 8.270 nan 0.000 0.420 365 Y N 0.022 119.844 120.300 -0.797 0.000 2.081 365 Y HA -0.342 4.211 4.550 0.004 0.000 0.280 365 Y C 1.814 177.247 175.900 -0.779 0.000 1.163 365 Y CA 1.903 59.277 58.100 -1.210 0.000 1.135 365 Y CB -0.458 37.229 38.460 -1.287 0.000 0.970 365 Y HN 0.142 nan 8.280 nan 0.000 0.498 366 Y N -0.773 119.195 120.300 -0.553 0.000 2.373 366 Y HA -0.158 4.395 4.550 0.004 0.000 0.293 366 Y C 2.823 178.505 175.900 -0.364 0.000 1.129 366 Y CA 1.444 59.221 58.100 -0.538 0.000 1.226 366 Y CB -0.463 37.555 38.460 -0.738 0.000 1.000 366 Y HN 0.088 nan 8.280 nan 0.000 0.549 367 S N -0.488 115.149 115.700 -0.105 0.000 2.370 367 S HA -0.241 4.232 4.470 0.004 0.000 0.226 367 S C 2.313 176.818 174.600 -0.158 0.000 1.033 367 S CA 1.677 59.830 58.200 -0.078 0.000 1.011 367 S CB -0.545 62.591 63.200 -0.106 0.000 0.852 367 S HN 0.663 nan 8.310 nan 0.000 0.457 368 S N 2.375 117.916 115.700 -0.264 0.000 2.368 368 S HA -0.017 4.455 4.470 0.004 0.000 0.224 368 S C 1.769 176.232 174.600 -0.228 0.000 1.029 368 S CA 1.054 59.137 58.200 -0.196 0.000 0.988 368 S CB -0.827 62.282 63.200 -0.152 0.000 0.838 368 S HN 0.725 nan 8.310 nan 0.000 0.462 369 I N -1.452 118.871 120.570 -0.411 0.000 3.646 369 I HA 0.267 4.440 4.170 0.004 0.000 0.301 369 I C -0.101 175.914 176.117 -0.170 0.000 1.276 369 I CA 0.109 61.218 61.300 -0.319 0.000 1.254 369 I CB -0.822 36.888 38.000 -0.484 0.000 1.020 369 I HN 0.121 nan 8.210 nan 0.000 0.473 370 K N 1.517 121.845 120.400 -0.119 0.000 3.096 370 K HA -0.149 4.174 4.320 0.004 0.000 0.266 370 K C 0.101 176.705 176.600 0.008 0.000 1.043 370 K CA 0.306 56.570 56.287 -0.038 0.000 0.758 370 K CB -0.972 31.509 32.500 -0.031 0.000 1.260 370 K HN 0.449 nan 8.250 nan 0.000 0.481 371 R N -0.061 120.460 120.500 0.035 0.000 2.572 371 R HA 0.162 4.504 4.340 0.004 0.000 0.370 371 R C -0.098 176.285 176.300 0.139 0.000 1.005 371 R CA -0.393 55.776 56.100 0.115 0.000 1.146 371 R CB -0.046 30.378 30.300 0.207 0.000 1.390 371 R HN 0.224 nan 8.270 nan 0.000 0.553 372 F N 1.383 121.318 119.950 -0.025 0.000 2.590 372 F HA 0.222 4.752 4.527 0.004 0.000 0.389 372 F C 1.427 177.295 175.800 0.114 0.000 1.049 372 F CA 1.821 59.806 58.000 -0.025 0.000 1.199 372 F CB 0.573 39.543 39.000 -0.050 0.000 1.058 372 F HN 0.511 nan 8.300 nan 0.000 0.556 373 G N 3.115 111.802 108.800 -0.188 0.000 2.176 373 G HA2 -0.297 3.665 3.960 0.004 0.000 0.253 373 G HA3 -0.297 3.665 3.960 0.004 0.000 0.253 373 G C 0.316 175.154 174.900 -0.103 0.000 0.979 373 G CA 0.235 45.206 45.100 -0.215 0.000 0.641 373 G HN 1.197 nan 8.290 nan 0.000 0.530 374 S N -0.113 115.566 115.700 -0.035 0.000 2.576 374 S HA 0.397 4.870 4.470 0.004 0.000 0.272 374 S C 1.417 175.966 174.600 -0.086 0.000 1.352 374 S CA 0.732 58.915 58.200 -0.029 0.000 1.021 374 S CB 1.708 64.922 63.200 0.024 0.000 0.887 374 S HN 0.550 nan 8.310 nan 0.000 0.542 375 K N 1.373 121.736 120.400 -0.061 0.000 2.052 375 K HA -0.248 4.074 4.320 0.004 0.000 0.215 375 K C 2.228 178.775 176.600 -0.089 0.000 1.053 375 K CA 1.737 57.980 56.287 -0.074 0.000 0.934 375 K CB -0.941 31.534 32.500 -0.041 0.000 0.717 375 K HN 0.826 nan 8.250 nan 0.000 0.450 376 A N 0.268 123.060 122.820 -0.045 0.000 2.019 376 A HA -0.209 4.113 4.320 0.004 0.000 0.219 376 A C 2.019 179.485 177.584 -0.197 0.000 1.164 376 A CA 1.658 53.681 52.037 -0.023 0.000 0.644 376 A CB -0.799 18.263 19.000 0.104 0.000 0.805 376 A HN 0.643 nan 8.150 nan 0.000 0.449 377 H N -1.261 117.459 119.070 -0.583 0.000 2.299 377 H HA -0.094 4.465 4.556 0.004 0.000 0.302 377 H C 1.976 176.940 175.328 -0.608 0.000 1.078 377 H CA 1.417 56.776 56.048 -1.148 0.000 1.323 377 H CB -0.069 29.102 29.762 -0.986 0.000 1.381 377 H HN 0.308 nan 8.280 nan 0.000 0.498 378 M N 1.101 120.402 119.600 -0.497 0.000 2.080 378 M HA -0.162 4.321 4.480 0.004 0.000 0.260 378 M C 1.742 177.893 176.300 -0.247 0.000 1.068 378 M CA 1.277 56.328 55.300 -0.416 0.000 1.109 378 M CB -0.983 31.438 32.600 -0.297 0.000 1.342 378 M HN 0.309 nan 8.290 nan 0.000 0.405 379 D N -0.331 119.966 120.400 -0.173 0.000 2.149 379 D HA -0.179 4.464 4.640 0.004 0.000 0.198 379 D C 2.118 178.376 176.300 -0.069 0.000 0.990 379 D CA 1.194 55.136 54.000 -0.096 0.000 0.839 379 D CB -0.275 40.491 40.800 -0.057 0.000 0.948 379 D HN 0.172 nan 8.370 nan 0.000 0.460 380 R N 0.440 120.889 120.500 -0.085 0.000 2.090 380 R HA 0.044 4.386 4.340 0.004 0.000 0.228 380 R C 2.210 178.502 176.300 -0.013 0.000 1.110 380 R CA 0.756 56.850 56.100 -0.010 0.000 0.973 380 R CB -0.667 29.675 30.300 0.069 0.000 0.869 380 R HN 0.182 nan 8.270 nan 0.000 0.440 381 L N 0.208 121.386 121.223 -0.076 0.000 1.989 381 L HA -0.188 4.154 4.340 0.004 0.000 0.211 381 L C 2.514 179.448 176.870 0.106 0.000 1.071 381 L CA 2.136 56.982 54.840 0.010 0.000 0.749 381 L CB -0.583 41.425 42.059 -0.084 0.000 0.890 381 L HN 0.381 nan 8.230 nan 0.000 0.431 382 E N 0.035 120.231 120.200 -0.006 0.000 2.085 382 E HA -0.301 4.052 4.350 0.004 0.000 0.194 382 E C 2.115 178.704 176.600 -0.019 0.000 0.994 382 E CA 1.593 57.971 56.400 -0.036 0.000 0.801 382 E CB 0.031 29.692 29.700 -0.066 0.000 0.743 382 E HN 0.432 nan 8.360 nan 0.000 0.453 383 E N -0.245 119.956 120.200 0.001 0.000 2.072 383 E HA -0.147 4.205 4.350 0.004 0.000 0.190 383 E C 2.078 178.701 176.600 0.038 0.000 0.982 383 E CA 1.156 57.566 56.400 0.016 0.000 0.803 383 E CB 0.181 29.896 29.700 0.025 0.000 0.755 383 E HN 0.177 nan 8.360 nan 0.000 0.453 384 V N 2.064 122.007 119.914 0.049 0.000 2.295 384 V HA -0.291 3.832 4.120 0.004 0.000 0.246 384 V C 2.445 178.600 176.094 0.101 0.000 1.049 384 V CA 2.044 64.350 62.300 0.009 0.000 1.024 384 V CB -0.948 30.772 31.823 -0.171 0.000 0.648 384 V HN 0.435 nan 8.190 nan 0.000 0.447 385 N N 0.163 118.986 118.700 0.206 0.000 2.036 385 N HA -0.292 4.450 4.740 0.004 0.000 0.199 385 N C 1.966 177.393 175.510 -0.138 0.000 1.036 385 N CA 2.058 54.999 53.050 -0.182 0.000 0.870 385 N CB -0.078 38.150 38.487 -0.432 0.000 1.055 385 N HN 0.484 nan 8.380 nan 0.000 0.436 386 K N 0.598 120.952 120.400 -0.077 0.000 2.097 386 K HA -0.114 4.208 4.320 0.004 0.000 0.205 386 K C 2.005 178.599 176.600 -0.009 0.000 1.050 386 K CA 0.890 57.144 56.287 -0.054 0.000 0.938 386 K CB -0.107 32.370 32.500 -0.038 0.000 0.718 386 K HN 0.313 nan 8.250 nan 0.000 0.442 387 E N 0.860 121.077 120.200 0.029 0.000 2.077 387 E HA -0.175 4.178 4.350 0.004 0.000 0.193 387 E C 1.983 178.633 176.600 0.082 0.000 0.989 387 E CA 0.865 57.306 56.400 0.068 0.000 0.800 387 E CB 0.016 29.787 29.700 0.117 0.000 0.746 387 E HN 0.217 nan 8.360 nan 0.000 0.452 388 I N 1.618 122.242 120.570 0.090 0.000 2.127 388 I HA -0.319 3.853 4.170 0.004 0.000 0.241 388 I C 2.596 178.741 176.117 0.046 0.000 1.075 388 I CA 1.757 63.118 61.300 0.103 0.000 1.334 388 I CB -0.372 37.712 38.000 0.140 0.000 1.040 388 I HN 0.215 nan 8.210 nan 0.000 0.405 389 E N 0.084 120.283 120.200 -0.003 0.000 2.150 389 E HA -0.232 4.120 4.350 0.004 0.000 0.193 389 E C 2.170 178.767 176.600 -0.005 0.000 0.985 389 E CA 1.635 58.024 56.400 -0.018 0.000 0.814 389 E CB -0.386 29.280 29.700 -0.056 0.000 0.752 389 E HN 0.397 nan 8.360 nan 0.000 0.466 390 S N 0.541 116.242 115.700 0.001 0.000 2.387 390 S HA -0.101 4.372 4.470 0.004 0.000 0.226 390 S C 2.119 176.728 174.600 0.015 0.000 1.026 390 S CA 1.810 60.013 58.200 0.006 0.000 0.972 390 S CB -0.216 62.988 63.200 0.007 0.000 0.814 390 S HN 0.565 nan 8.310 nan 0.000 0.477 391 T N -3.485 111.086 114.554 0.029 0.000 2.975 391 T HA 0.341 4.694 4.350 0.004 0.000 0.261 391 T C 0.711 175.433 174.700 0.035 0.000 0.984 391 T CA 0.932 63.050 62.100 0.031 0.000 0.911 391 T CB -0.034 68.857 68.868 0.037 0.000 1.127 391 T HN 0.373 nan 8.240 nan 0.000 0.514 392 S N -0.418 115.310 115.700 0.048 0.000 2.857 392 S HA -0.136 4.337 4.470 0.004 0.000 0.268 392 S C 0.270 174.914 174.600 0.073 0.000 1.297 392 S CA 1.314 59.545 58.200 0.052 0.000 1.280 392 S CB -2.276 60.943 63.200 0.031 0.000 1.562 392 S HN 1.001 nan 8.310 nan 0.000 0.661 393 T N -0.401 114.210 114.554 0.096 0.000 2.647 393 T HA 0.747 5.100 4.350 0.004 0.000 0.295 393 T C -1.755 173.087 174.700 0.236 0.000 1.126 393 T CA -0.066 62.099 62.100 0.109 0.000 1.040 393 T CB 1.523 70.392 68.868 0.002 0.000 1.472 393 T HN 0.677 nan 8.240 nan 0.000 0.500 394 Y N -0.725 119.581 120.300 0.009 0.000 2.705 394 Y HA 0.799 5.352 4.550 0.004 0.000 0.332 394 Y C -1.545 174.367 175.900 0.020 0.000 1.221 394 Y CA -1.246 56.871 58.100 0.028 0.000 1.059 394 Y CB 1.019 39.515 38.460 0.060 0.000 1.298 394 Y HN 0.322 nan 8.280 nan 0.000 0.459 395 Q N 2.245 122.082 119.800 0.061 0.000 2.316 395 Q HA 0.453 4.795 4.340 0.004 0.000 0.264 395 Q C -0.967 175.077 176.000 0.075 0.000 0.987 395 Q CA -0.717 55.080 55.803 -0.010 0.000 0.852 395 Q CB 2.706 31.469 28.738 0.041 0.000 1.287 395 Q HN 0.796 nan 8.270 nan 0.000 0.448 396 L N 2.755 123.985 121.223 0.012 0.000 2.380 396 L HA 0.171 4.513 4.340 0.004 0.000 0.273 396 L C 0.782 177.684 176.870 0.053 0.000 1.138 396 L CA -0.354 54.534 54.840 0.081 0.000 0.832 396 L CB 0.400 42.495 42.059 0.060 0.000 1.124 396 L HN 0.230 nan 8.230 nan 0.000 0.454 397 K N 1.995 122.420 120.400 0.041 0.000 2.276 397 K HA -0.011 4.311 4.320 0.004 0.000 0.259 397 K C 0.586 177.170 176.600 -0.027 0.000 1.001 397 K CA -0.263 56.024 56.287 -0.001 0.000 0.927 397 K CB 0.530 33.010 32.500 -0.033 0.000 0.969 397 K HN 0.472 nan 8.250 nan 0.000 0.490 398 D N 1.041 121.428 120.400 -0.021 0.000 2.126 398 D HA -0.180 4.463 4.640 0.004 0.000 0.190 398 D C 1.686 177.974 176.300 -0.020 0.000 1.001 398 D CA 2.463 56.447 54.000 -0.026 0.000 0.841 398 D CB -0.237 40.555 40.800 -0.013 0.000 0.949 398 D HN 0.748 nan 8.370 nan 0.000 0.446 399 T N -1.365 113.178 114.554 -0.019 0.000 2.833 399 T HA -0.114 4.239 4.350 0.004 0.000 0.269 399 T C 1.780 176.495 174.700 0.025 0.000 1.054 399 T CA 1.155 63.274 62.100 0.031 0.000 1.135 399 T CB -0.288 68.616 68.868 0.060 0.000 0.869 399 T HN 0.217 nan 8.240 nan 0.000 0.466 400 E N 0.419 120.502 120.200 -0.195 0.000 2.158 400 E HA 0.101 4.453 4.350 0.004 0.000 0.191 400 E C 1.923 178.624 176.600 0.169 0.000 0.982 400 E CA 0.425 56.707 56.400 -0.197 0.000 0.823 400 E CB -0.165 29.397 29.700 -0.230 0.000 0.766 400 E HN 0.294 nan 8.360 nan 0.000 0.468 401 L N 1.092 122.340 121.223 0.042 0.000 1.973 401 L HA -0.129 4.214 4.340 0.004 0.000 0.208 401 L C 1.975 178.840 176.870 -0.007 0.000 1.073 401 L CA 1.449 56.260 54.840 -0.047 0.000 0.746 401 L CB -0.475 41.505 42.059 -0.132 0.000 0.891 401 L HN 0.110 nan 8.230 nan 0.000 0.433 402 I N -1.117 119.461 120.570 0.013 0.000 2.253 402 I HA -0.506 3.667 4.170 0.004 0.000 0.234 402 I C 2.468 178.689 176.117 0.175 0.000 0.978 402 I CA 2.550 63.885 61.300 0.059 0.000 1.271 402 I CB -0.919 37.121 38.000 0.067 0.000 0.978 402 I HN 0.432 nan 8.210 nan 0.000 0.394 403 Y N 1.667 122.078 120.300 0.185 0.000 2.102 403 Y HA -0.283 4.269 4.550 0.004 0.000 0.280 403 Y C 2.395 178.511 175.900 0.359 0.000 1.178 403 Y CA 1.999 60.291 58.100 0.320 0.000 1.146 403 Y CB -0.910 37.777 38.460 0.379 0.000 0.968 403 Y HN 0.179 nan 8.280 nan 0.000 0.504 404 G N -0.262 108.799 108.800 0.435 0.000 2.446 404 G HA2 -0.308 3.654 3.960 0.004 0.000 0.217 404 G HA3 -0.308 3.654 3.960 0.004 0.000 0.217 404 G C 1.807 176.692 174.900 -0.025 0.000 1.168 404 G CA 1.237 46.467 45.100 0.217 0.000 0.771 404 G HN 0.651 nan 8.290 nan 0.000 0.551 405 A N 0.598 123.390 122.820 -0.048 0.000 1.902 405 A HA 0.019 4.342 4.320 0.004 0.000 0.217 405 A C 2.311 179.922 177.584 0.045 0.000 1.181 405 A CA 1.951 53.939 52.037 -0.082 0.000 0.623 405 A CB -0.328 18.630 19.000 -0.069 0.000 0.818 405 A HN 0.388 nan 8.150 nan 0.000 0.443 406 K N -1.440 119.032 120.400 0.120 0.000 2.097 406 K HA -0.141 4.182 4.320 0.004 0.000 0.205 406 K C 1.883 178.539 176.600 0.093 0.000 1.050 406 K CA 1.616 58.051 56.287 0.246 0.000 0.938 406 K CB -0.253 32.429 32.500 0.303 0.000 0.718 406 K HN 0.641 nan 8.250 nan 0.000 0.442 407 H N -0.208 118.774 119.070 -0.145 0.000 2.470 407 H HA 0.076 4.635 4.556 0.004 0.000 0.289 407 H C 1.845 177.049 175.328 -0.207 0.000 1.033 407 H CA 1.049 56.917 56.048 -0.299 0.000 1.331 407 H CB 0.047 29.538 29.762 -0.452 0.000 1.414 407 H HN 0.230 nan 8.280 nan 0.000 0.545 408 A N 0.420 123.165 122.820 -0.125 0.000 1.902 408 A HA -0.205 4.118 4.320 0.004 0.000 0.217 408 A C 2.026 179.629 177.584 0.032 0.000 1.181 408 A CA 1.462 53.339 52.037 -0.267 0.000 0.623 408 A CB -0.907 17.568 19.000 -0.876 0.000 0.818 408 A HN 0.597 nan 8.150 nan 0.000 0.443 409 W N 0.849 122.124 121.300 -0.042 0.000 2.379 409 W HA -0.099 4.563 4.660 0.004 0.000 0.307 409 W C 2.347 178.817 176.519 -0.081 0.000 1.200 409 W CA 1.471 58.826 57.345 0.017 0.000 1.297 409 W CB -0.761 28.710 29.460 0.018 0.000 1.140 409 W HN 0.355 nan 8.180 nan 0.000 0.507 410 R N 0.255 120.685 120.500 -0.116 0.000 2.139 410 R HA -0.190 4.153 4.340 0.004 0.000 0.243 410 R C 1.347 177.470 176.300 -0.295 0.000 1.145 410 R CA 1.797 57.589 56.100 -0.513 0.000 0.976 410 R CB -0.492 29.124 30.300 -1.140 0.000 0.866 410 R HN 0.100 nan 8.270 nan 0.000 0.449 411 N N -0.055 118.543 118.700 -0.171 0.000 2.336 411 N HA 0.052 4.794 4.740 0.004 0.000 0.189 411 N C -0.663 174.818 175.510 -0.048 0.000 1.113 411 N CA 0.406 53.388 53.050 -0.115 0.000 0.858 411 N CB 0.928 39.361 38.487 -0.090 0.000 0.970 411 N HN 0.136 nan 8.380 nan 0.000 0.471 412 A N 0.944 123.783 122.820 0.031 0.000 2.457 412 A HA 0.218 4.540 4.320 0.004 0.000 0.298 412 A C 1.341 178.942 177.584 0.028 0.000 1.288 412 A CA -0.337 51.737 52.037 0.062 0.000 0.956 412 A CB -0.071 19.027 19.000 0.164 0.000 1.135 412 A HN 0.252 nan 8.150 nan 0.000 0.535 413 S N 2.651 118.333 115.700 -0.029 0.000 2.489 413 S HA -0.081 4.391 4.470 0.004 0.000 0.228 413 S C 1.393 175.985 174.600 -0.012 0.000 0.995 413 S CA 0.551 58.735 58.200 -0.026 0.000 0.934 413 S CB -0.150 62.998 63.200 -0.087 0.000 0.771 413 S HN 0.749 nan 8.310 nan 0.000 0.522 414 R N -0.031 120.441 120.500 -0.047 0.000 2.310 414 R HA 0.245 4.588 4.340 0.004 0.000 0.202 414 R C 0.150 176.483 176.300 0.055 0.000 0.933 414 R CA 0.050 56.141 56.100 -0.015 0.000 1.054 414 R CB -0.201 29.956 30.300 -0.239 0.000 0.985 414 R HN 0.451 nan 8.270 nan 0.000 0.489 415 C N 0.155 119.472 119.300 0.028 0.000 2.281 415 C HA 0.274 4.737 4.460 0.004 0.000 0.325 415 C C 1.735 176.698 174.990 -0.046 0.000 1.282 415 C CA -0.753 58.300 59.018 0.058 0.000 1.640 415 C CB 0.865 28.711 27.740 0.177 0.000 2.288 415 C HN 0.260 nan 8.230 nan 0.000 0.507 416 V N 5.849 125.695 119.914 -0.114 0.000 3.461 416 V HA 0.211 4.333 4.120 0.004 0.000 0.267 416 V C 1.767 177.863 176.094 0.004 0.000 1.186 416 V CA 2.091 64.212 62.300 -0.299 0.000 1.154 416 V CB -0.125 31.547 31.823 -0.251 0.000 0.802 416 V HN 1.094 nan 8.190 nan 0.000 0.474 417 G N -0.671 108.188 108.800 0.099 0.000 3.284 417 G HA2 0.033 3.996 3.960 0.004 0.000 0.236 417 G HA3 0.033 3.996 3.960 0.004 0.000 0.236 417 G C 1.294 176.216 174.900 0.036 0.000 1.158 417 G CA -0.304 44.873 45.100 0.128 0.000 0.774 417 G HN 0.444 nan 8.290 nan 0.000 0.545 418 R N -0.213 120.255 120.500 -0.054 0.000 2.316 418 R HA 0.147 4.489 4.340 0.004 0.000 0.202 418 R C 2.067 177.845 176.300 -0.871 0.000 1.029 418 R CA 0.083 55.866 56.100 -0.528 0.000 1.018 418 R CB -0.180 29.971 30.300 -0.249 0.000 0.888 418 R HN 0.443 nan 8.270 nan 0.000 0.471 419 I N 1.128 121.307 120.570 -0.651 0.000 2.399 419 I HA -0.295 3.878 4.170 0.004 0.000 0.254 419 I C 1.419 177.301 176.117 -0.392 0.000 1.146 419 I CA 1.460 62.449 61.300 -0.517 0.000 1.412 419 I CB 0.161 38.099 38.000 -0.103 0.000 1.076 419 I HN 0.184 nan 8.210 nan 0.000 0.432 420 Q N 0.517 120.053 119.800 -0.440 0.000 2.403 420 Q HA -0.110 4.232 4.340 0.004 0.000 0.203 420 Q C 1.630 177.140 176.000 -0.817 0.000 0.932 420 Q CA 0.569 56.121 55.803 -0.418 0.000 0.945 420 Q CB -0.259 28.401 28.738 -0.130 0.000 1.045 420 Q HN 0.810 nan 8.270 nan 0.000 0.511 421 W N 1.258 121.821 121.300 -1.228 0.000 2.321 421 W HA -0.217 4.446 4.660 0.004 0.000 0.306 421 W C 1.358 177.603 176.519 -0.458 0.000 1.217 421 W CA 1.541 58.093 57.345 -1.322 0.000 1.257 421 W CB -1.332 27.516 29.460 -1.021 0.000 1.145 421 W HN 0.170 nan 8.180 nan 0.000 0.509 422 S N 0.706 115.548 115.700 -1.431 0.000 2.603 422 S HA -0.025 4.448 4.470 0.004 0.000 0.229 422 S C 1.354 175.686 174.600 -0.447 0.000 0.972 422 S CA 0.917 58.415 58.200 -1.169 0.000 0.935 422 S CB -0.406 61.920 63.200 -1.457 0.000 0.769 422 S HN 0.381 nan 8.310 nan 0.000 0.536 423 K N 0.131 120.393 120.400 -0.229 0.000 2.358 423 K HA 0.365 4.687 4.320 0.004 0.000 0.200 423 K C -0.230 176.421 176.600 0.086 0.000 1.030 423 K CA -0.426 55.833 56.287 -0.046 0.000 1.097 423 K CB 0.168 32.666 32.500 -0.004 0.000 0.862 423 K HN 0.232 nan 8.250 nan 0.000 0.534 424 L N 2.477 123.815 121.223 0.191 0.000 2.706 424 L HA -0.107 4.235 4.340 0.004 0.000 0.282 424 L C -0.049 176.805 176.870 -0.026 0.000 1.219 424 L CA 0.839 55.772 54.840 0.155 0.000 0.935 424 L CB 0.045 42.255 42.059 0.251 0.000 1.204 424 L HN 0.096 nan 8.230 nan 0.000 0.491 425 Q N 3.769 123.500 119.800 -0.116 0.000 2.307 425 Q HA 0.359 4.701 4.340 0.004 0.000 0.259 425 Q C -1.175 174.480 176.000 -0.575 0.000 0.998 425 Q CA -0.038 55.531 55.803 -0.390 0.000 0.923 425 Q CB 0.806 29.240 28.738 -0.506 0.000 1.196 425 Q HN 0.491 nan 8.270 nan 0.000 0.416 426 V N 6.192 125.784 119.914 -0.538 0.000 2.394 426 V HA 0.421 4.543 4.120 0.004 0.000 0.282 426 V C -0.543 175.175 176.094 -0.627 0.000 1.031 426 V CA -0.486 61.545 62.300 -0.448 0.000 0.881 426 V CB 0.467 32.150 31.823 -0.234 0.000 0.982 426 V HN 0.614 nan 8.190 nan 0.000 0.451 427 F N 2.461 122.285 119.950 -0.211 0.000 2.420 427 F HA 0.406 4.936 4.527 0.004 0.000 0.342 427 F C 0.412 176.049 175.800 -0.271 0.000 1.113 427 F CA -0.947 56.924 58.000 -0.215 0.000 1.059 427 F CB 1.163 40.047 39.000 -0.193 0.000 1.128 427 F HN 0.395 nan 8.300 nan 0.000 0.475 428 D N 2.705 123.073 120.400 -0.053 0.000 2.347 428 D HA 0.412 5.055 4.640 0.004 0.000 0.235 428 D C -0.073 176.037 176.300 -0.317 0.000 1.149 428 D CA 0.045 53.935 54.000 -0.183 0.000 0.850 428 D CB 1.367 42.106 40.800 -0.103 0.000 1.061 428 D HN 0.646 nan 8.370 nan 0.000 0.487 429 A N 4.619 127.071 122.820 -0.613 0.000 2.637 429 A HA 0.167 4.490 4.320 0.004 0.000 0.293 429 A C 1.515 178.805 177.584 -0.491 0.000 1.216 429 A CA -0.390 51.029 52.037 -1.031 0.000 0.956 429 A CB 0.040 17.897 19.000 -1.904 0.000 1.174 429 A HN 0.547 nan 8.150 nan 0.000 0.525 430 R N 0.421 120.756 120.500 -0.275 0.000 2.316 430 R HA -0.074 4.268 4.340 0.004 0.000 0.202 430 R C 0.668 176.925 176.300 -0.071 0.000 1.029 430 R CA 1.223 57.236 56.100 -0.145 0.000 1.018 430 R CB 0.005 30.262 30.300 -0.072 0.000 0.888 430 R HN 0.683 nan 8.270 nan 0.000 0.471 431 D N -0.822 119.569 120.400 -0.016 0.000 2.340 431 D HA -0.065 4.578 4.640 0.004 0.000 0.220 431 D C 0.371 176.762 176.300 0.151 0.000 1.039 431 D CA -0.190 53.855 54.000 0.075 0.000 0.866 431 D CB -0.322 40.545 40.800 0.111 0.000 0.913 431 D HN -0.002 nan 8.370 nan 0.000 0.523 432 C N 1.268 120.664 119.300 0.160 0.000 2.644 432 C HA 0.447 4.910 4.460 0.004 0.000 0.417 432 C C 1.831 177.043 174.990 0.370 0.000 1.304 432 C CA 0.720 59.941 59.018 0.339 0.000 2.035 432 C CB -0.058 27.957 27.740 0.458 0.000 2.673 432 C HN 0.574 nan 8.230 nan 0.000 0.602 433 T N 0.540 115.327 114.554 0.388 0.000 2.986 433 T HA 0.267 4.620 4.350 0.004 0.000 0.264 433 T C 0.349 175.219 174.700 0.284 0.000 0.964 433 T CA 0.610 62.943 62.100 0.388 0.000 0.895 433 T CB -0.121 68.891 68.868 0.240 0.000 1.163 433 T HN 0.912 nan 8.240 nan 0.000 0.517 434 T N -1.933 112.776 114.554 0.258 0.000 2.865 434 T HA 0.807 5.160 4.350 0.004 0.000 0.294 434 T C 1.397 176.182 174.700 0.141 0.000 1.119 434 T CA -0.204 61.991 62.100 0.160 0.000 1.007 434 T CB 1.457 70.440 68.868 0.191 0.000 1.225 434 T HN 0.072 nan 8.240 nan 0.000 0.515 435 A N 0.202 123.079 122.820 0.096 0.000 1.902 435 A HA -0.028 4.294 4.320 0.004 0.000 0.217 435 A C 1.990 179.550 177.584 -0.039 0.000 1.181 435 A CA 1.940 54.002 52.037 0.041 0.000 0.623 435 A CB -1.581 17.496 19.000 0.128 0.000 0.818 435 A HN 1.021 nan 8.150 nan 0.000 0.443 436 H N -0.674 118.499 119.070 0.173 0.000 2.352 436 H HA -0.071 4.488 4.556 0.004 0.000 0.299 436 H C 2.363 177.738 175.328 0.077 0.000 1.097 436 H CA 1.698 57.822 56.048 0.126 0.000 1.311 436 H CB -0.302 29.594 29.762 0.223 0.000 1.377 436 H HN 0.500 nan 8.280 nan 0.000 0.504 437 G N -0.001 108.945 108.800 0.245 0.000 2.440 437 G HA2 -0.272 3.691 3.960 0.004 0.000 0.218 437 G HA3 -0.272 3.691 3.960 0.004 0.000 0.218 437 G C 1.606 176.688 174.900 0.303 0.000 1.154 437 G CA 1.109 46.359 45.100 0.250 0.000 0.767 437 G HN 0.295 nan 8.290 nan 0.000 0.552 438 M N -0.588 119.133 119.600 0.201 0.000 2.099 438 M HA 0.081 4.564 4.480 0.004 0.000 0.262 438 M C 2.327 178.685 176.300 0.098 0.000 1.067 438 M CA 1.152 56.537 55.300 0.142 0.000 1.124 438 M CB -0.463 32.002 32.600 -0.225 0.000 1.353 438 M HN 0.271 nan 8.290 nan 0.000 0.410 439 F N 1.434 121.165 119.950 -0.366 0.000 2.120 439 F HA -0.340 4.190 4.527 0.004 0.000 0.300 439 F C 2.084 177.785 175.800 -0.165 0.000 1.095 439 F CA 2.060 59.783 58.000 -0.460 0.000 1.249 439 F CB -0.192 38.208 39.000 -1.000 0.000 0.995 439 F HN 0.195 nan 8.300 nan 0.000 0.480 440 N N -0.804 117.795 118.700 -0.169 0.000 2.171 440 N HA -0.212 4.531 4.740 0.004 0.000 0.184 440 N C 1.757 177.113 175.510 -0.257 0.000 1.021 440 N CA 1.589 54.466 53.050 -0.289 0.000 0.854 440 N CB -0.577 37.805 38.487 -0.175 0.000 0.994 440 N HN 0.449 nan 8.380 nan 0.000 0.426 441 Y N 0.194 120.461 120.300 -0.054 0.000 2.207 441 Y HA -0.095 4.458 4.550 0.004 0.000 0.287 441 Y C 1.994 177.859 175.900 -0.058 0.000 1.156 441 Y CA 1.029 59.110 58.100 -0.033 0.000 1.182 441 Y CB -0.003 38.547 38.460 0.149 0.000 0.979 441 Y HN 0.142 nan 8.280 nan 0.000 0.521 442 I N -1.761 118.880 120.570 0.119 0.000 2.235 442 I HA -0.305 3.868 4.170 0.004 0.000 0.241 442 I C 2.346 178.405 176.117 -0.095 0.000 1.085 442 I CA 0.625 61.946 61.300 0.034 0.000 1.378 442 I CB -0.521 37.496 38.000 0.027 0.000 1.076 442 I HN 0.256 nan 8.210 nan 0.000 0.415 443 C N 1.113 120.230 119.300 -0.306 0.000 2.363 443 C HA -0.231 4.232 4.460 0.004 0.000 0.274 443 C C 2.631 177.518 174.990 -0.172 0.000 1.183 443 C CA 1.285 60.109 59.018 -0.323 0.000 1.771 443 C CB -1.524 25.871 27.740 -0.575 0.000 2.059 443 C HN 0.562 nan 8.230 nan 0.000 0.455 444 N N -0.606 117.980 118.700 -0.190 0.000 2.188 444 N HA -0.117 4.625 4.740 0.004 0.000 0.184 444 N C 1.394 176.811 175.510 -0.154 0.000 1.018 444 N CA 1.393 54.327 53.050 -0.192 0.000 0.858 444 N CB -0.806 37.502 38.487 -0.298 0.000 0.989 444 N HN 0.776 nan 8.380 nan 0.000 0.426 445 H N 0.411 119.348 119.070 -0.222 0.000 2.267 445 H HA -0.042 4.516 4.556 0.004 0.000 0.297 445 H C 1.873 177.228 175.328 0.044 0.000 1.080 445 H CA 1.933 57.926 56.048 -0.092 0.000 1.278 445 H CB -0.020 29.730 29.762 -0.021 0.000 1.365 445 H HN -0.105 nan 8.280 nan 0.000 0.489 446 V N 0.751 120.819 119.914 0.256 0.000 2.392 446 V HA -0.271 3.852 4.120 0.004 0.000 0.249 446 V C 2.461 178.628 176.094 0.123 0.000 1.059 446 V CA 2.290 64.696 62.300 0.176 0.000 1.051 446 V CB -0.517 31.331 31.823 0.040 0.000 0.658 446 V HN 0.422 nan 8.190 nan 0.000 0.455 447 K N -0.947 119.497 120.400 0.072 0.000 2.031 447 K HA -0.201 4.121 4.320 0.004 0.000 0.205 447 K C 2.250 178.895 176.600 0.076 0.000 1.049 447 K CA 1.628 57.943 56.287 0.047 0.000 0.939 447 K CB -0.346 32.159 32.500 0.008 0.000 0.717 447 K HN 0.522 nan 8.250 nan 0.000 0.438 448 Y N 0.629 120.929 120.300 -0.000 0.000 2.145 448 Y HA -0.180 4.372 4.550 0.004 0.000 0.286 448 Y C 1.923 177.871 175.900 0.079 0.000 1.145 448 Y CA 1.764 59.891 58.100 0.045 0.000 1.148 448 Y CB -0.373 38.140 38.460 0.089 0.000 0.981 448 Y HN 0.144 nan 8.280 nan 0.000 0.507 449 A N -0.499 122.444 122.820 0.206 0.000 1.873 449 A HA -0.152 4.171 4.320 0.004 0.000 0.215 449 A C 2.209 179.838 177.584 0.076 0.000 1.186 449 A CA 2.174 54.307 52.037 0.160 0.000 0.616 449 A CB -1.379 17.780 19.000 0.264 0.000 0.823 449 A HN 0.514 nan 8.150 nan 0.000 0.442 450 T N -0.015 114.589 114.554 0.084 0.000 2.684 450 T HA -0.189 4.164 4.350 0.004 0.000 0.267 450 T C 1.153 175.853 174.700 -0.001 0.000 1.036 450 T CA 1.615 63.751 62.100 0.061 0.000 1.148 450 T CB -0.506 68.398 68.868 0.059 0.000 0.863 450 T HN 0.697 nan 8.240 nan 0.000 0.436 451 N N 1.102 119.768 118.700 -0.056 0.000 2.716 451 N HA -0.236 4.507 4.740 0.004 0.000 0.250 451 N C -0.393 175.086 175.510 -0.053 0.000 1.033 451 N CA 0.826 53.820 53.050 -0.094 0.000 0.727 451 N CB -1.599 36.790 38.487 -0.163 0.000 0.950 451 N HN 0.615 nan 8.380 nan 0.000 0.541 452 K N -2.373 118.009 120.400 -0.030 0.000 3.012 452 K HA -0.229 4.093 4.320 0.004 0.000 0.259 452 K C 1.090 177.673 176.600 -0.030 0.000 0.989 452 K CA 0.953 57.225 56.287 -0.025 0.000 0.728 452 K CB -1.818 30.665 32.500 -0.029 0.000 1.260 452 K HN 0.932 nan 8.250 nan 0.000 0.480 453 G N 0.419 109.208 108.800 -0.018 0.000 2.253 453 G HA2 -0.315 3.648 3.960 0.004 0.000 0.209 453 G HA3 -0.315 3.648 3.960 0.004 0.000 0.209 453 G C -0.115 174.769 174.900 -0.026 0.000 0.997 453 G CA 0.074 45.162 45.100 -0.019 0.000 0.640 453 G HN 0.489 nan 8.290 nan 0.000 0.496 454 N N 1.270 119.944 118.700 -0.045 0.000 3.229 454 N HA 0.436 5.178 4.740 0.004 0.000 0.275 454 N C 0.230 175.709 175.510 -0.052 0.000 1.225 454 N CA -0.733 52.273 53.050 -0.075 0.000 1.119 454 N CB -0.091 38.348 38.487 -0.081 0.000 1.392 454 N HN 0.116 nan 8.380 nan 0.000 0.520 455 L N 2.119 123.342 121.223 0.001 0.000 2.543 455 L HA 0.060 4.402 4.340 0.004 0.000 0.285 455 L C 0.717 177.728 176.870 0.235 0.000 1.236 455 L CA 1.068 55.998 54.840 0.149 0.000 0.871 455 L CB 0.152 42.407 42.059 0.327 0.000 1.121 455 L HN 0.398 nan 8.230 nan 0.000 0.501 456 R N 1.027 121.678 120.500 0.253 0.000 2.628 456 R HA 0.450 4.793 4.340 0.004 0.000 0.288 456 R C -0.688 175.788 176.300 0.293 0.000 0.980 456 R CA -0.698 55.567 56.100 0.274 0.000 0.891 456 R CB 1.837 32.159 30.300 0.036 0.000 1.188 456 R HN 0.604 nan 8.270 nan 0.000 0.450 457 S N 1.320 117.177 115.700 0.261 0.000 2.549 457 S HA 0.511 4.984 4.470 0.004 0.000 0.283 457 S C -0.353 174.291 174.600 0.074 0.000 1.320 457 S CA -0.282 57.962 58.200 0.072 0.000 1.058 457 S CB 1.300 64.503 63.200 0.005 0.000 0.882 457 S HN 0.682 nan 8.310 nan 0.000 0.498 458 A N 2.517 125.340 122.820 0.006 0.000 2.604 458 A HA 0.777 5.100 4.320 0.004 0.000 0.295 458 A C -1.259 176.345 177.584 0.034 0.000 1.067 458 A CA -0.650 51.341 52.037 -0.076 0.000 0.683 458 A CB 1.106 20.013 19.000 -0.155 0.000 1.281 458 A HN 0.801 nan 8.150 nan 0.000 0.407 459 I N 0.620 121.196 120.570 0.011 0.000 2.647 459 I HA 0.684 4.856 4.170 0.004 0.000 0.295 459 I C -0.883 175.342 176.117 0.180 0.000 1.078 459 I CA -0.156 61.257 61.300 0.189 0.000 1.048 459 I CB 2.376 40.436 38.000 0.100 0.000 1.239 459 I HN 0.595 nan 8.210 nan 0.000 0.421 460 T N 7.838 122.538 114.554 0.243 0.000 2.792 460 T HA 0.579 4.931 4.350 0.004 0.000 0.280 460 T C -0.450 174.083 174.700 -0.277 0.000 0.990 460 T CA -0.211 61.897 62.100 0.014 0.000 0.960 460 T CB 0.862 69.764 68.868 0.056 0.000 0.939 460 T HN 0.306 nan 8.240 nan 0.000 0.439 461 I N 4.101 124.405 120.570 -0.443 0.000 2.382 461 I HA 0.412 4.585 4.170 0.004 0.000 0.285 461 I C -0.531 175.253 176.117 -0.555 0.000 1.007 461 I CA -0.685 60.360 61.300 -0.426 0.000 1.142 461 I CB 0.797 38.546 38.000 -0.418 0.000 1.289 461 I HN 0.462 nan 8.210 nan 0.000 0.453 462 F N 6.612 126.483 119.950 -0.131 0.000 2.375 462 F HA 0.447 4.977 4.527 0.004 0.000 0.313 462 F C -1.868 173.799 175.800 -0.220 0.000 1.176 462 F CA -2.297 55.558 58.000 -0.242 0.000 1.142 462 F CB -0.164 38.734 39.000 -0.170 0.000 1.275 462 F HN 0.220 nan 8.300 nan 0.000 0.544 463 P HA 0.017 nan 4.420 nan 0.000 0.267 463 P C -0.995 176.231 177.300 -0.125 0.000 1.200 463 P CA -0.340 62.599 63.100 -0.269 0.000 0.772 463 P CB 0.261 31.646 31.700 -0.524 0.000 0.855 464 Q N 2.416 122.103 119.800 -0.188 0.000 2.454 464 Q HA 0.108 4.451 4.340 0.004 0.000 0.247 464 Q C 0.151 176.032 176.000 -0.199 0.000 1.028 464 Q CA -0.494 55.027 55.803 -0.470 0.000 0.910 464 Q CB 0.629 28.849 28.738 -0.862 0.000 1.276 464 Q HN 0.321 nan 8.270 nan 0.000 0.489 465 R N 0.375 120.765 120.500 -0.184 0.000 2.640 465 R HA -0.014 4.329 4.340 0.004 0.000 0.270 465 R C 0.209 176.463 176.300 -0.076 0.000 1.024 465 R CA 1.163 57.226 56.100 -0.062 0.000 1.085 465 R CB 0.487 30.747 30.300 -0.066 0.000 0.963 465 R HN 0.980 nan 8.270 nan 0.000 0.426 466 T N -0.821 113.733 114.554 -0.001 0.000 3.479 466 T HA 0.013 4.365 4.350 0.004 0.000 0.197 466 T C 0.856 175.563 174.700 0.011 0.000 0.912 466 T CA 0.187 62.280 62.100 -0.012 0.000 1.281 466 T CB -0.311 68.551 68.868 -0.010 0.000 1.588 466 T HN 0.704 nan 8.240 nan 0.000 0.389 467 D N 1.089 121.524 120.400 0.058 0.000 2.339 467 D HA 0.295 4.937 4.640 0.004 0.000 0.217 467 D C 1.617 177.956 176.300 0.065 0.000 1.050 467 D CA 0.610 54.649 54.000 0.065 0.000 0.856 467 D CB -0.512 40.344 40.800 0.094 0.000 0.922 467 D HN 0.954 nan 8.370 nan 0.000 0.518 468 G N 0.732 109.571 108.800 0.065 0.000 2.184 468 G HA2 -0.376 3.586 3.960 0.004 0.000 0.264 468 G HA3 -0.376 3.586 3.960 0.004 0.000 0.264 468 G C 0.999 175.919 174.900 0.032 0.000 0.975 468 G CA 0.529 45.653 45.100 0.039 0.000 0.642 468 G HN 0.469 nan 8.290 nan 0.000 0.536 469 K N -0.881 119.559 120.400 0.067 0.000 2.355 469 K HA 0.247 4.570 4.320 0.004 0.000 0.198 469 K C 0.671 177.143 176.600 -0.214 0.000 1.039 469 K CA 0.180 56.438 56.287 -0.049 0.000 1.075 469 K CB 0.392 32.870 32.500 -0.037 0.000 0.870 469 K HN 0.501 nan 8.250 nan 0.000 0.540 470 H N 0.260 119.347 119.070 0.027 0.000 2.549 470 H HA 0.168 4.727 4.556 0.004 0.000 0.253 470 H C -1.116 174.257 175.328 0.074 0.000 1.170 470 H CA -0.707 55.364 56.048 0.038 0.000 0.943 470 H CB 0.299 30.098 29.762 0.061 0.000 1.849 470 H HN -0.018 nan 8.280 nan 0.000 0.603 471 D N 0.455 120.923 120.400 0.113 0.000 2.424 471 D HA -0.007 4.636 4.640 0.004 0.000 0.244 471 D C -0.077 176.286 176.300 0.105 0.000 1.134 471 D CA 0.301 54.394 54.000 0.154 0.000 0.881 471 D CB 0.476 41.333 40.800 0.095 0.000 1.191 471 D HN 0.128 nan 8.370 nan 0.000 0.445 472 F N 2.766 122.745 119.950 0.048 0.000 2.445 472 F HA 0.267 4.796 4.527 0.004 0.000 0.359 472 F C 1.102 176.918 175.800 0.026 0.000 1.101 472 F CA -0.144 57.863 58.000 0.010 0.000 1.177 472 F CB 0.514 39.514 39.000 0.001 0.000 1.110 472 F HN -0.151 nan 8.300 nan 0.000 0.522 473 R N 2.231 122.811 120.500 0.134 0.000 2.686 473 R HA 0.554 4.896 4.340 0.004 0.000 0.286 473 R C -1.424 174.992 176.300 0.194 0.000 0.969 473 R CA -1.039 55.161 56.100 0.165 0.000 0.898 473 R CB 2.121 32.509 30.300 0.147 0.000 1.183 473 R HN 0.303 nan 8.270 nan 0.000 0.456 474 V N 3.097 123.112 119.914 0.169 0.000 2.348 474 V HA 0.103 4.226 4.120 0.004 0.000 0.270 474 V C 0.405 176.675 176.094 0.295 0.000 1.037 474 V CA -0.410 61.995 62.300 0.175 0.000 0.872 474 V CB 0.928 32.798 31.823 0.079 0.000 1.002 474 V HN 0.740 nan 8.190 nan 0.000 0.464 475 W N 2.508 123.873 121.300 0.109 0.000 2.465 475 W HA 0.014 4.677 4.660 0.004 0.000 0.268 475 W C 1.001 177.651 176.519 0.219 0.000 1.242 475 W CA -0.283 57.226 57.345 0.274 0.000 1.248 475 W CB -0.646 29.069 29.460 0.425 0.000 1.118 475 W HN 0.508 nan 8.180 nan 0.000 0.587 476 N N -0.169 118.614 118.700 0.138 0.000 2.518 476 N HA 0.020 4.763 4.740 0.004 0.000 0.266 476 N C 1.327 176.711 175.510 -0.209 0.000 1.196 476 N CA 0.780 53.598 53.050 -0.386 0.000 0.947 476 N CB 0.911 39.188 38.487 -0.349 0.000 1.098 476 N HN -0.122 nan 8.380 nan 0.000 0.450 477 S N 1.082 116.626 115.700 -0.259 0.000 2.414 477 S HA -0.033 4.439 4.470 0.004 0.000 0.227 477 S C 0.297 174.796 174.600 -0.168 0.000 1.022 477 S CA 0.636 58.760 58.200 -0.127 0.000 0.958 477 S CB 0.012 63.184 63.200 -0.046 0.000 0.797 477 S HN 0.636 nan 8.310 nan 0.000 0.493 478 Q N -0.370 119.298 119.800 -0.221 0.000 2.397 478 Q HA 0.529 4.871 4.340 0.004 0.000 0.275 478 Q C 0.259 176.093 176.000 -0.276 0.000 1.090 478 Q CA -0.512 55.150 55.803 -0.234 0.000 0.809 478 Q CB 2.052 30.689 28.738 -0.168 0.000 1.362 478 Q HN 0.117 nan 8.270 nan 0.000 0.431 479 L N 0.712 121.772 121.223 -0.271 0.000 2.083 479 L HA -0.022 4.320 4.340 0.004 0.000 0.209 479 L C 0.602 177.299 176.870 -0.289 0.000 1.083 479 L CA 1.311 56.006 54.840 -0.242 0.000 0.752 479 L CB -0.115 41.808 42.059 -0.228 0.000 0.899 479 L HN 0.487 nan 8.230 nan 0.000 0.433 480 I N -0.221 120.094 120.570 -0.425 0.000 2.418 480 I HA 0.408 4.581 4.170 0.004 0.000 0.287 480 I C -0.299 175.236 176.117 -0.970 0.000 1.008 480 I CA -0.439 60.468 61.300 -0.654 0.000 1.104 480 I CB 1.707 39.240 38.000 -0.778 0.000 1.264 480 I HN 0.081 nan 8.210 nan 0.000 0.438 481 R N 4.274 124.339 120.500 -0.725 0.000 2.692 481 R HA 0.459 4.801 4.340 0.004 0.000 0.269 481 R C -1.710 174.394 176.300 -0.326 0.000 1.030 481 R CA -0.957 54.818 56.100 -0.542 0.000 0.882 481 R CB 2.767 32.917 30.300 -0.249 0.000 1.250 481 R HN 0.453 nan 8.270 nan 0.000 0.465 482 Y N 0.337 120.655 120.300 0.030 0.000 2.320 482 Y HA 0.439 4.991 4.550 0.004 0.000 0.324 482 Y C 0.947 176.884 175.900 0.062 0.000 1.190 482 Y CA -0.784 57.377 58.100 0.102 0.000 1.215 482 Y CB 1.409 40.013 38.460 0.240 0.000 1.221 482 Y HN 0.612 nan 8.280 nan 0.000 0.486 483 A N 1.598 124.553 122.820 0.226 0.000 2.406 483 A HA 0.557 4.879 4.320 0.004 0.000 0.243 483 A C 0.400 177.857 177.584 -0.213 0.000 1.082 483 A CA 0.310 52.319 52.037 -0.048 0.000 0.786 483 A CB -0.195 18.755 19.000 -0.084 0.000 1.029 483 A HN 0.876 nan 8.150 nan 0.000 0.495 484 G N -0.550 108.044 108.800 -0.343 0.000 2.566 484 G HA2 0.586 4.548 3.960 0.004 0.000 0.311 484 G HA3 0.586 4.548 3.960 0.004 0.000 0.311 484 G C -1.455 173.255 174.900 -0.316 0.000 1.322 484 G CA -0.310 44.624 45.100 -0.277 0.000 0.969 484 G HN 0.564 nan 8.290 nan 0.000 0.490 485 Y N 0.884 121.205 120.300 0.035 0.000 2.327 485 Y HA 0.417 4.970 4.550 0.004 0.000 0.325 485 Y C 0.308 176.211 175.900 0.004 0.000 0.999 485 Y CA -1.055 57.062 58.100 0.027 0.000 1.195 485 Y CB 2.531 41.005 38.460 0.022 0.000 1.132 485 Y HN 0.509 nan 8.280 nan 0.000 0.455 486 K N 3.364 123.846 120.400 0.137 0.000 2.276 486 K HA 0.270 4.592 4.320 0.004 0.000 0.283 486 K C -0.370 176.270 176.600 0.068 0.000 1.044 486 K CA -0.295 56.037 56.287 0.074 0.000 0.944 486 K CB 0.700 33.229 32.500 0.048 0.000 1.012 486 K HN 0.538 nan 8.250 nan 0.000 0.472 487 Q N 4.228 124.054 119.800 0.044 0.000 2.199 487 Q HA 0.209 4.551 4.340 0.004 0.000 0.232 487 Q C -1.640 174.367 176.000 0.012 0.000 0.969 487 Q CA -1.920 53.895 55.803 0.021 0.000 0.925 487 Q CB 0.507 29.251 28.738 0.011 0.000 1.198 487 Q HN 0.554 nan 8.270 nan 0.000 0.494 488 P HA -0.153 nan 4.420 nan 0.000 0.222 488 P C 0.426 177.726 177.300 0.001 0.000 1.147 488 P CA 1.264 64.364 63.100 0.000 0.000 0.790 488 P CB 0.151 31.847 31.700 -0.007 0.000 0.780 489 D N -1.343 119.058 120.400 0.001 0.000 2.355 489 D HA 0.063 4.706 4.640 0.004 0.000 0.218 489 D C 1.523 177.826 176.300 0.005 0.000 1.004 489 D CA 0.920 54.920 54.000 0.001 0.000 0.880 489 D CB -0.629 40.170 40.800 -0.001 0.000 0.911 489 D HN 0.273 nan 8.370 nan 0.000 0.528 490 G N -0.191 108.614 108.800 0.009 0.000 2.253 490 G HA2 -0.234 3.729 3.960 0.004 0.000 0.209 490 G HA3 -0.234 3.729 3.960 0.004 0.000 0.209 490 G C 0.417 175.325 174.900 0.014 0.000 0.997 490 G CA 0.196 45.303 45.100 0.012 0.000 0.640 490 G HN 0.799 nan 8.290 nan 0.000 0.496 491 S N 0.255 115.963 115.700 0.013 0.000 2.632 491 S HA 0.698 5.171 4.470 0.004 0.000 0.267 491 S C 0.018 174.630 174.600 0.020 0.000 1.276 491 S CA 0.684 58.892 58.200 0.014 0.000 0.998 491 S CB 1.858 65.065 63.200 0.012 0.000 0.953 491 S HN 0.665 nan 8.310 nan 0.000 0.547 492 T N 2.323 116.887 114.554 0.016 0.000 2.829 492 T HA 0.520 4.872 4.350 0.004 0.000 0.280 492 T C -0.841 173.871 174.700 0.020 0.000 0.999 492 T CA -0.615 61.497 62.100 0.021 0.000 0.983 492 T CB 1.188 70.051 68.868 -0.009 0.000 0.968 492 T HN 0.599 nan 8.240 nan 0.000 0.446 493 L N 3.213 124.477 121.223 0.070 0.000 2.282 493 L HA 0.753 5.096 4.340 0.004 0.000 0.288 493 L C 0.549 177.471 176.870 0.087 0.000 1.033 493 L CA 0.938 55.829 54.840 0.085 0.000 0.807 493 L CB -0.169 41.968 42.059 0.130 0.000 1.209 493 L HN 1.039 nan 8.230 nan 0.000 0.423 494 G N 4.093 112.868 108.800 -0.042 0.000 2.587 494 G HA2 -0.196 3.766 3.960 0.004 0.000 0.212 494 G HA3 -0.196 3.766 3.960 0.004 0.000 0.212 494 G C -0.839 173.794 174.900 -0.446 0.000 1.327 494 G CA -0.210 44.812 45.100 -0.130 0.000 0.898 494 G HN 0.834 nan 8.290 nan 0.000 0.551 495 D N 1.230 121.460 120.400 -0.284 0.000 2.342 495 D HA 0.438 5.081 4.640 0.004 0.000 0.260 495 D C -0.798 175.421 176.300 -0.136 0.000 1.278 495 D CA -1.684 52.147 54.000 -0.282 0.000 0.910 495 D CB 1.189 42.141 40.800 0.254 0.000 1.079 495 D HN 0.012 nan 8.370 nan 0.000 0.496 496 P HA -0.089 nan 4.420 nan 0.000 0.220 496 P C 0.948 178.249 177.300 0.002 0.000 1.148 496 P CA 1.008 64.069 63.100 -0.066 0.000 0.803 496 P CB 0.258 31.920 31.700 -0.063 0.000 0.782 497 A N -0.067 122.775 122.820 0.038 0.000 1.978 497 A HA -0.189 4.133 4.320 0.004 0.000 0.220 497 A C 1.792 179.425 177.584 0.083 0.000 1.170 497 A CA 1.674 53.758 52.037 0.078 0.000 0.636 497 A CB -1.109 17.962 19.000 0.119 0.000 0.810 497 A HN 0.167 nan 8.150 nan 0.000 0.448 498 N N -0.199 118.543 118.700 0.071 0.000 2.270 498 N HA 0.100 4.843 4.740 0.004 0.000 0.198 498 N C 1.278 176.822 175.510 0.056 0.000 1.117 498 N CA 0.439 53.539 53.050 0.084 0.000 0.845 498 N CB 0.263 38.802 38.487 0.085 0.000 0.980 498 N HN 0.246 nan 8.380 nan 0.000 0.486 499 V N 1.059 120.986 119.914 0.022 0.000 2.282 499 V HA -0.283 3.839 4.120 0.004 0.000 0.249 499 V C 2.567 178.656 176.094 -0.008 0.000 1.057 499 V CA 1.847 64.145 62.300 -0.002 0.000 1.032 499 V CB -0.414 31.415 31.823 0.009 0.000 0.645 499 V HN 0.393 nan 8.190 nan 0.000 0.447 500 Q N -1.060 118.739 119.800 -0.002 0.000 2.049 500 Q HA -0.194 4.148 4.340 0.004 0.000 0.198 500 Q C 2.215 178.101 176.000 -0.191 0.000 0.971 500 Q CA 1.859 57.616 55.803 -0.078 0.000 0.833 500 Q CB -0.183 28.523 28.738 -0.053 0.000 0.896 500 Q HN 0.627 nan 8.270 nan 0.000 0.434 501 F N 1.227 121.007 119.950 -0.283 0.000 2.161 501 F HA -0.232 4.298 4.527 0.004 0.000 0.300 501 F C 2.054 177.742 175.800 -0.188 0.000 1.089 501 F CA 1.918 59.725 58.000 -0.323 0.000 1.282 501 F CB -0.359 38.520 39.000 -0.201 0.000 1.010 501 F HN 0.041 nan 8.300 nan 0.000 0.485 502 T N 0.085 114.605 114.554 -0.056 0.000 2.652 502 T HA -0.252 4.101 4.350 0.004 0.000 0.267 502 T C 1.694 176.335 174.700 -0.098 0.000 1.039 502 T CA 1.934 63.988 62.100 -0.076 0.000 1.153 502 T CB -0.412 68.421 68.868 -0.058 0.000 0.863 502 T HN 0.357 nan 8.240 nan 0.000 0.428 503 E N 0.414 120.560 120.200 -0.091 0.000 2.070 503 E HA -0.118 4.234 4.350 0.004 0.000 0.197 503 E C 2.155 178.673 176.600 -0.137 0.000 1.004 503 E CA 1.100 57.459 56.400 -0.068 0.000 0.805 503 E CB -0.332 29.323 29.700 -0.076 0.000 0.744 503 E HN 0.455 nan 8.360 nan 0.000 0.451 504 I N 0.430 120.837 120.570 -0.272 0.000 2.069 504 I HA -0.412 3.761 4.170 0.004 0.000 0.237 504 I C 2.449 178.380 176.117 -0.309 0.000 1.053 504 I CA 1.064 62.180 61.300 -0.307 0.000 1.311 504 I CB -0.372 37.357 38.000 -0.451 0.000 1.030 504 I HN 0.325 nan 8.210 nan 0.000 0.398 505 C N 0.942 119.940 119.300 -0.503 0.000 2.359 505 C HA -0.242 4.221 4.460 0.004 0.000 0.277 505 C C 2.680 177.668 174.990 -0.003 0.000 1.192 505 C CA 0.985 59.801 59.018 -0.338 0.000 1.759 505 C CB -1.062 26.389 27.740 -0.482 0.000 2.038 505 C HN 0.445 nan 8.230 nan 0.000 0.448 506 I N 0.642 121.287 120.570 0.125 0.000 2.143 506 I HA -0.337 3.836 4.170 0.004 0.000 0.245 506 I C 2.767 178.900 176.117 0.028 0.000 1.068 506 I CA 2.278 63.665 61.300 0.146 0.000 1.326 506 I CB -0.790 37.285 38.000 0.125 0.000 1.028 506 I HN 0.589 nan 8.210 nan 0.000 0.412 507 Q N 0.404 120.181 119.800 -0.039 0.000 2.432 507 Q HA -0.153 4.190 4.340 0.004 0.000 0.205 507 Q C 1.711 177.659 176.000 -0.087 0.000 0.945 507 Q CA 0.649 56.411 55.803 -0.068 0.000 0.924 507 Q CB 0.190 28.873 28.738 -0.091 0.000 1.016 507 Q HN 0.490 nan 8.270 nan 0.000 0.503 508 Q N -0.485 119.263 119.800 -0.087 0.000 2.472 508 Q HA 0.081 4.423 4.340 0.004 0.000 0.208 508 Q C 1.042 177.006 176.000 -0.060 0.000 0.958 508 Q CA 1.083 56.831 55.803 -0.092 0.000 0.932 508 Q CB 0.740 29.400 28.738 -0.129 0.000 1.007 508 Q HN 0.621 nan 8.270 nan 0.000 0.508 509 G N -0.799 107.992 108.800 -0.015 0.000 2.229 509 G HA2 -0.205 3.757 3.960 0.004 0.000 0.189 509 G HA3 -0.205 3.757 3.960 0.004 0.000 0.189 509 G C -0.429 174.511 174.900 0.067 0.000 1.000 509 G CA -0.316 44.784 45.100 -0.000 0.000 0.663 509 G HN 0.264 nan 8.290 nan 0.000 0.493 510 W N 4.769 126.012 121.300 -0.095 0.000 2.435 510 W HA 0.438 5.100 4.660 0.004 0.000 0.337 510 W C 0.420 176.918 176.519 -0.035 0.000 1.300 510 W CA -0.166 57.142 57.345 -0.062 0.000 1.298 510 W CB 0.535 29.963 29.460 -0.053 0.000 1.217 510 W HN 0.060 nan 8.180 nan 0.000 0.565 511 K N 7.003 127.206 120.400 -0.328 0.000 2.263 511 K HA 0.462 4.785 4.320 0.004 0.000 0.282 511 K C 0.051 176.150 176.600 -0.835 0.000 1.089 511 K CA -0.392 55.642 56.287 -0.423 0.000 0.907 511 K CB 0.380 32.732 32.500 -0.246 0.000 1.148 511 K HN 0.497 nan 8.250 nan 0.000 0.470 512 A N 5.046 127.367 122.820 -0.831 0.000 2.492 512 A HA 0.194 4.516 4.320 0.004 0.000 0.254 512 A C -1.250 175.999 177.584 -0.558 0.000 1.091 512 A CA -0.910 50.554 52.037 -0.956 0.000 0.768 512 A CB -0.006 18.721 19.000 -0.455 0.000 1.028 512 A HN 0.441 nan 8.150 nan 0.000 0.498 513 P HA -0.075 nan 4.420 nan 0.000 0.217 513 P C -0.078 177.087 177.300 -0.225 0.000 1.151 513 P CA 0.512 63.488 63.100 -0.206 0.000 0.828 513 P CB 0.023 31.699 31.700 -0.039 0.000 0.788 514 R N -1.470 118.848 120.500 -0.302 0.000 3.246 514 R HA -0.066 4.277 4.340 0.004 0.000 0.260 514 R C 0.516 176.699 176.300 -0.194 0.000 1.034 514 R CA 0.205 55.905 56.100 -0.666 0.000 0.691 514 R CB -2.602 27.252 30.300 -0.744 0.000 1.186 514 R HN 0.378 nan 8.270 nan 0.000 0.416 515 G N -0.508 108.341 108.800 0.083 0.000 2.932 515 G HA2 0.442 4.404 3.960 0.004 0.000 0.283 515 G HA3 0.442 4.404 3.960 0.004 0.000 0.283 515 G C 0.242 175.229 174.900 0.145 0.000 1.336 515 G CA -0.698 44.462 45.100 0.100 0.000 1.056 515 G HN 0.189 nan 8.290 nan 0.000 0.522 516 R N -1.554 118.952 120.500 0.009 0.000 2.189 516 R HA 0.160 4.502 4.340 0.004 0.000 0.218 516 R C 0.013 175.908 176.300 -0.675 0.000 1.074 516 R CA 0.919 56.861 56.100 -0.263 0.000 0.991 516 R CB -0.131 29.967 30.300 -0.336 0.000 0.883 516 R HN 0.359 nan 8.270 nan 0.000 0.457 517 F N 0.525 120.449 119.950 -0.043 0.000 2.576 517 F HA 0.260 4.790 4.527 0.004 0.000 0.365 517 F C -1.035 174.705 175.800 -0.099 0.000 1.506 517 F CA -1.136 56.578 58.000 -0.476 0.000 1.113 517 F CB 0.806 39.381 39.000 -0.709 0.000 1.293 517 F HN -0.213 nan 8.300 nan 0.000 0.540 518 D N 1.647 122.235 120.400 0.313 0.000 2.295 518 D HA 0.183 4.826 4.640 0.004 0.000 0.248 518 D C 0.193 176.816 176.300 0.538 0.000 1.154 518 D CA 0.056 54.326 54.000 0.449 0.000 0.857 518 D CB 2.257 43.382 40.800 0.541 0.000 1.117 518 D HN -0.060 nan 8.370 nan 0.000 0.468 519 V N 3.934 124.124 119.914 0.460 0.000 2.485 519 V HA -0.010 4.113 4.120 0.004 0.000 0.287 519 V C 1.009 177.174 176.094 0.119 0.000 1.022 519 V CA -0.247 62.207 62.300 0.257 0.000 1.067 519 V CB 0.063 31.978 31.823 0.153 0.000 0.967 519 V HN 0.358 nan 8.190 nan 0.000 0.479 520 L N 8.630 129.822 121.223 -0.051 0.000 2.473 520 L HA 0.275 4.618 4.340 0.004 0.000 0.268 520 L C -1.652 175.035 176.870 -0.305 0.000 1.215 520 L CA -1.200 53.450 54.840 -0.315 0.000 0.823 520 L CB 0.496 42.450 42.059 -0.175 0.000 1.099 520 L HN 0.480 nan 8.230 nan 0.000 0.483 521 P HA 0.161 nan 4.420 nan 0.000 0.276 521 P C -0.977 176.264 177.300 -0.097 0.000 1.244 521 P CA -0.473 62.446 63.100 -0.302 0.000 0.801 521 P CB 0.808 32.188 31.700 -0.534 0.000 1.006 522 L N 1.596 122.837 121.223 0.030 0.000 2.331 522 L HA 0.234 4.577 4.340 0.004 0.000 0.278 522 L C 0.414 177.368 176.870 0.140 0.000 1.106 522 L CA -0.725 54.182 54.840 0.111 0.000 0.824 522 L CB 0.414 42.573 42.059 0.166 0.000 1.142 522 L HN 0.257 nan 8.230 nan 0.000 0.443 523 L N 5.878 127.210 121.223 0.182 0.000 2.305 523 L HA 0.549 4.891 4.340 0.004 0.000 0.284 523 L C -0.848 176.034 176.870 0.020 0.000 1.013 523 L CA -0.171 54.706 54.840 0.062 0.000 0.819 523 L CB 1.173 43.288 42.059 0.094 0.000 1.227 523 L HN 0.372 nan 8.230 nan 0.000 0.417 524 L N 4.978 126.167 121.223 -0.057 0.000 2.404 524 L HA 0.488 4.830 4.340 0.004 0.000 0.272 524 L C -0.453 176.317 176.870 -0.166 0.000 0.980 524 L CA -0.528 54.281 54.840 -0.052 0.000 0.836 524 L CB 1.952 44.004 42.059 -0.012 0.000 1.238 524 L HN 0.599 nan 8.230 nan 0.000 0.408 525 Q N 2.870 122.571 119.800 -0.164 0.000 2.296 525 Q HA 0.681 5.024 4.340 0.004 0.000 0.257 525 Q C -0.863 174.963 176.000 -0.290 0.000 0.942 525 Q CA -0.436 55.245 55.803 -0.204 0.000 0.939 525 Q CB 1.730 30.456 28.738 -0.020 0.000 1.198 525 Q HN 0.748 nan 8.270 nan 0.000 0.429 526 A N 4.475 127.054 122.820 -0.402 0.000 2.330 526 A HA 0.349 4.672 4.320 0.004 0.000 0.327 526 A C 0.121 177.227 177.584 -0.797 0.000 1.155 526 A CA -0.422 51.114 52.037 -0.835 0.000 0.803 526 A CB 0.749 19.448 19.000 -0.502 0.000 1.208 526 A HN 1.120 nan 8.150 nan 0.000 0.477 527 N N 0.901 118.823 118.700 -1.296 0.000 2.725 527 N HA -0.246 4.497 4.740 0.004 0.000 0.249 527 N C 0.983 176.395 175.510 -0.164 0.000 1.103 527 N CA 1.447 54.245 53.050 -0.421 0.000 0.707 527 N CB -0.699 37.706 38.487 -0.137 0.000 1.043 527 N HN 2.244 nan 8.380 nan 0.000 0.553 528 G N -1.081 107.603 108.800 -0.193 0.000 2.168 528 G HA2 -0.325 3.638 3.960 0.004 0.000 0.263 528 G HA3 -0.325 3.638 3.960 0.004 0.000 0.263 528 G C 0.147 175.012 174.900 -0.059 0.000 0.977 528 G CA 0.562 45.595 45.100 -0.112 0.000 0.659 528 G HN 0.598 nan 8.290 nan 0.000 0.533 529 N N 1.086 119.716 118.700 -0.117 0.000 2.424 529 N HA 0.264 5.007 4.740 0.004 0.000 0.257 529 N C 0.010 175.440 175.510 -0.134 0.000 1.250 529 N CA -0.266 52.735 53.050 -0.082 0.000 0.946 529 N CB 0.360 38.790 38.487 -0.094 0.000 1.175 529 N HN 0.171 nan 8.380 nan 0.000 0.477 530 D N 1.224 121.550 120.400 -0.124 0.000 2.449 530 D HA 0.102 4.744 4.640 0.004 0.000 0.236 530 D C -1.770 174.291 176.300 -0.399 0.000 1.149 530 D CA -0.214 53.584 54.000 -0.336 0.000 0.878 530 D CB 0.237 40.992 40.800 -0.074 0.000 1.198 530 D HN 0.308 nan 8.370 nan 0.000 0.446 531 P HA 0.315 nan 4.420 nan 0.000 0.283 531 P C -0.925 176.153 177.300 -0.370 0.000 1.278 531 P CA -0.614 62.155 63.100 -0.551 0.000 0.834 531 P CB 1.549 32.638 31.700 -1.017 0.000 1.150 532 E N 0.121 120.169 120.200 -0.252 0.000 2.288 532 E HA 0.472 4.825 4.350 0.004 0.000 0.268 532 E C -0.531 175.853 176.600 -0.360 0.000 0.885 532 E CA -1.021 55.199 56.400 -0.301 0.000 0.767 532 E CB 1.697 31.202 29.700 -0.326 0.000 1.220 532 E HN 0.312 nan 8.360 nan 0.000 0.427 533 L N 1.773 122.689 121.223 -0.511 0.000 2.418 533 L HA 0.436 4.779 4.340 0.004 0.000 0.265 533 L C -0.807 175.577 176.870 -0.811 0.000 1.143 533 L CA -0.010 54.571 54.840 -0.432 0.000 0.809 533 L CB 0.237 42.123 42.059 -0.288 0.000 1.124 533 L HN 0.475 nan 8.230 nan 0.000 0.456 534 F N 0.369 120.141 119.950 -0.297 0.000 2.622 534 F HA 0.234 4.763 4.527 0.004 0.000 0.318 534 F C -0.207 175.429 175.800 -0.273 0.000 1.135 534 F CA -0.604 57.113 58.000 -0.472 0.000 1.015 534 F CB 1.576 40.060 39.000 -0.860 0.000 1.275 534 F HN 0.350 nan 8.300 nan 0.000 0.457 535 Q N 3.694 123.486 119.800 -0.012 0.000 2.286 535 Q HA 0.494 4.836 4.340 0.004 0.000 0.257 535 Q C -0.471 175.686 176.000 0.263 0.000 0.941 535 Q CA -0.475 55.397 55.803 0.114 0.000 0.912 535 Q CB 0.907 29.731 28.738 0.143 0.000 1.192 535 Q HN 0.655 nan 8.270 nan 0.000 0.410 536 I N 6.755 127.489 120.570 0.272 0.000 2.648 536 I HA 0.058 4.231 4.170 0.004 0.000 0.284 536 I C -1.939 174.313 176.117 0.226 0.000 1.153 536 I CA -1.758 59.721 61.300 0.299 0.000 1.426 536 I CB 0.368 38.452 38.000 0.140 0.000 1.381 536 I HN 0.519 nan 8.210 nan 0.000 0.571 537 P HA 0.081 nan 4.420 nan 0.000 0.267 537 P C -2.113 175.250 177.300 0.105 0.000 1.209 537 P CA -1.137 62.054 63.100 0.152 0.000 0.763 537 P CB 0.124 31.895 31.700 0.118 0.000 0.816 538 P HA -0.196 nan 4.420 nan 0.000 0.218 538 P C 1.373 178.714 177.300 0.069 0.000 1.148 538 P CA 1.330 64.485 63.100 0.092 0.000 0.822 538 P CB -0.220 31.538 31.700 0.097 0.000 0.784 539 E N -0.304 119.932 120.200 0.060 0.000 2.267 539 E HA -0.166 4.186 4.350 0.004 0.000 0.197 539 E C 1.431 178.052 176.600 0.035 0.000 0.998 539 E CA 1.118 57.543 56.400 0.043 0.000 0.830 539 E CB -0.998 28.724 29.700 0.037 0.000 0.751 539 E HN 0.213 nan 8.360 nan 0.000 0.491 540 L N 0.970 122.216 121.223 0.037 0.000 2.446 540 L HA 0.070 4.413 4.340 0.004 0.000 0.219 540 L C 0.739 177.627 176.870 0.031 0.000 1.116 540 L CA 0.412 55.268 54.840 0.026 0.000 0.844 540 L CB 0.350 42.417 42.059 0.012 0.000 0.970 540 L HN -0.103 nan 8.230 nan 0.000 0.457 541 V N 1.771 121.709 119.914 0.040 0.000 2.313 541 V HA 0.121 4.244 4.120 0.004 0.000 0.252 541 V C 0.159 176.286 176.094 0.056 0.000 1.112 541 V CA -0.722 61.603 62.300 0.041 0.000 0.984 541 V CB 0.559 32.410 31.823 0.046 0.000 1.157 541 V HN 0.015 nan 8.190 nan 0.000 0.493 542 L N 5.491 126.748 121.223 0.056 0.000 2.410 542 L HA 0.361 4.704 4.340 0.004 0.000 0.273 542 L C 0.238 177.146 176.870 0.064 0.000 1.144 542 L CA 0.875 55.740 54.840 0.043 0.000 0.863 542 L CB 0.220 42.298 42.059 0.032 0.000 1.140 542 L HN 0.636 nan 8.230 nan 0.000 0.463 543 E N 3.264 123.483 120.200 0.031 0.000 2.312 543 E HA 0.590 4.942 4.350 0.004 0.000 0.267 543 E C -1.491 175.068 176.600 -0.068 0.000 0.894 543 E CA -0.962 55.460 56.400 0.037 0.000 0.773 543 E CB 2.527 32.280 29.700 0.088 0.000 1.241 543 E HN 0.354 nan 8.360 nan 0.000 0.432 544 V N 3.213 123.062 119.914 -0.108 0.000 2.444 544 V HA 0.320 4.442 4.120 0.004 0.000 0.294 544 V C -2.421 173.649 176.094 -0.040 0.000 1.022 544 V CA -2.088 60.098 62.300 -0.190 0.000 0.850 544 V CB 1.476 32.959 31.823 -0.566 0.000 0.992 544 V HN 0.537 nan 8.190 nan 0.000 0.426 545 P HA 0.284 nan 4.420 nan 0.000 0.276 545 P C -0.749 176.597 177.300 0.076 0.000 1.230 545 P CA -0.173 62.932 63.100 0.009 0.000 0.776 545 P CB 0.532 32.234 31.700 0.004 0.000 0.888 546 I N 4.339 124.992 120.570 0.138 0.000 2.315 546 I HA 0.342 4.515 4.170 0.004 0.000 0.291 546 I C 0.998 177.303 176.117 0.313 0.000 1.006 546 I CA -0.407 61.041 61.300 0.247 0.000 1.265 546 I CB 0.384 38.592 38.000 0.347 0.000 1.387 546 I HN 0.437 nan 8.210 nan 0.000 0.475 547 R N 5.381 126.033 120.500 0.254 0.000 2.867 547 R HA 0.526 4.869 4.340 0.004 0.000 0.268 547 R C -1.206 175.141 176.300 0.079 0.000 1.014 547 R CA -0.683 55.572 56.100 0.259 0.000 0.946 547 R CB 2.105 32.539 30.300 0.222 0.000 1.208 547 R HN 0.586 nan 8.270 nan 0.000 0.477 548 H N 1.555 120.498 119.070 -0.212 0.000 2.492 548 H HA 0.305 4.863 4.556 0.004 0.000 0.345 548 H C -1.745 173.244 175.328 -0.565 0.000 1.136 548 H CA -2.064 53.680 56.048 -0.507 0.000 1.202 548 H CB 2.493 31.837 29.762 -0.696 0.000 1.524 548 H HN 0.320 nan 8.280 nan 0.000 0.506 549 P HA -0.085 nan 4.420 nan 0.000 0.220 549 P C 0.414 177.388 177.300 -0.543 0.000 1.148 549 P CA 1.323 63.688 63.100 -1.226 0.000 0.803 549 P CB 0.717 31.598 31.700 -1.365 0.000 0.782 550 K N -2.196 117.984 120.400 -0.366 0.000 2.403 550 K HA 0.155 4.477 4.320 0.004 0.000 0.199 550 K C 0.259 176.757 176.600 -0.171 0.000 1.199 550 K CA 0.057 56.182 56.287 -0.271 0.000 0.924 550 K CB 0.215 32.473 32.500 -0.404 0.000 1.137 550 K HN 0.008 nan 8.250 nan 0.000 0.510 551 F N 2.414 122.304 119.950 -0.100 0.000 2.413 551 F HA 0.113 4.642 4.527 0.004 0.000 0.359 551 F C 1.102 176.626 175.800 -0.460 0.000 1.122 551 F CA -1.354 56.331 58.000 -0.525 0.000 1.160 551 F CB 0.879 39.166 39.000 -1.189 0.000 1.146 551 F HN -0.021 nan 8.300 nan 0.000 0.514 552 D N 3.516 123.863 120.400 -0.088 0.000 2.323 552 D HA -0.106 4.536 4.640 0.004 0.000 0.209 552 D C 1.901 178.243 176.300 0.070 0.000 0.973 552 D CA 0.688 54.696 54.000 0.013 0.000 0.874 552 D CB 0.036 40.885 40.800 0.080 0.000 0.930 552 D HN 0.624 nan 8.370 nan 0.000 0.521 553 W N -0.709 120.691 121.300 0.167 0.000 2.800 553 W HA 0.012 4.674 4.660 0.004 0.000 0.249 553 W C 1.093 177.676 176.519 0.107 0.000 1.294 553 W CA -0.436 56.964 57.345 0.093 0.000 1.402 553 W CB -1.219 28.250 29.460 0.015 0.000 1.126 553 W HN -0.091 nan 8.180 nan 0.000 0.652 554 F N 3.780 123.598 119.950 -0.219 0.000 2.171 554 F HA -0.214 4.315 4.527 0.004 0.000 0.300 554 F C 2.666 178.495 175.800 0.049 0.000 1.090 554 F CA 2.890 60.809 58.000 -0.135 0.000 1.293 554 F CB -0.129 38.707 39.000 -0.274 0.000 1.013 554 F HN -0.156 nan 8.300 nan 0.000 0.486 555 K N -0.761 119.782 120.400 0.238 0.000 2.148 555 K HA -0.147 4.175 4.320 0.004 0.000 0.204 555 K C 1.267 177.928 176.600 0.102 0.000 1.050 555 K CA 1.681 58.070 56.287 0.170 0.000 0.942 555 K CB -0.615 31.973 32.500 0.146 0.000 0.724 555 K HN 0.135 nan 8.250 nan 0.000 0.446 556 D N 1.746 122.216 120.400 0.116 0.000 2.309 556 D HA -0.083 4.560 4.640 0.004 0.000 0.212 556 D C 1.862 178.193 176.300 0.050 0.000 0.968 556 D CA 0.712 54.767 54.000 0.092 0.000 0.882 556 D CB -0.166 40.707 40.800 0.121 0.000 0.918 556 D HN 0.242 nan 8.370 nan 0.000 0.503 557 L N -0.244 120.980 121.223 0.001 0.000 2.353 557 L HA -0.043 4.299 4.340 0.004 0.000 0.220 557 L C 1.690 178.553 176.870 -0.012 0.000 1.133 557 L CA 0.843 55.642 54.840 -0.068 0.000 0.798 557 L CB -0.567 41.328 42.059 -0.273 0.000 0.922 557 L HN 0.162 nan 8.230 nan 0.000 0.445 558 G N 0.340 109.150 108.800 0.017 0.000 2.160 558 G HA2 -0.282 3.681 3.960 0.004 0.000 0.251 558 G HA3 -0.282 3.681 3.960 0.004 0.000 0.251 558 G C 0.148 175.067 174.900 0.032 0.000 1.008 558 G CA -0.053 45.082 45.100 0.058 0.000 0.724 558 G HN 0.260 nan 8.290 nan 0.000 0.514 559 L N -0.142 121.055 121.223 -0.044 0.000 2.371 559 L HA 0.659 5.002 4.340 0.004 0.000 0.272 559 L C 0.764 177.495 176.870 -0.232 0.000 1.124 559 L CA -0.319 54.426 54.840 -0.158 0.000 0.816 559 L CB 1.078 43.018 42.059 -0.198 0.000 1.129 559 L HN 0.443 nan 8.230 nan 0.000 0.448 560 K N 1.206 121.287 120.400 -0.531 0.000 2.495 560 K HA 0.580 4.902 4.320 0.004 0.000 0.268 560 K C -1.703 174.983 176.600 0.144 0.000 1.008 560 K CA -1.051 55.115 56.287 -0.202 0.000 0.882 560 K CB 2.510 34.829 32.500 -0.302 0.000 1.443 560 K HN 0.528 nan 8.250 nan 0.000 0.447 561 W N 1.841 123.185 121.300 0.073 0.000 3.083 561 W HA 0.342 5.005 4.660 0.005 0.000 0.333 561 W C -1.171 175.447 176.519 0.165 0.000 1.217 561 W CA -0.895 56.539 57.345 0.149 0.000 1.170 561 W CB 1.780 31.229 29.460 -0.018 0.000 1.437 561 W HN 0.717 nan 8.180 nan 0.000 0.557 562 Y N 0.201 120.423 120.300 -0.130 0.000 2.300 562 Y HA 0.552 5.105 4.550 0.004 0.000 0.328 562 Y C 0.992 177.109 175.900 0.362 0.000 1.270 562 Y CA -0.001 58.102 58.100 0.005 0.000 1.352 562 Y CB 0.214 38.542 38.460 -0.221 0.000 1.286 562 Y HN 0.432 nan 8.280 nan 0.000 0.536 563 G N 1.052 110.114 108.800 0.437 0.000 2.683 563 G HA2 0.067 4.029 3.960 0.004 0.000 0.213 563 G HA3 0.067 4.029 3.960 0.004 0.000 0.213 563 G C -0.433 174.820 174.900 0.588 0.000 1.142 563 G CA -0.020 45.405 45.100 0.542 0.000 0.793 563 G HN 0.521 nan 8.290 nan 0.000 0.534 564 L N 2.513 124.030 121.223 0.490 0.000 2.277 564 L HA 0.502 4.844 4.340 0.004 0.000 0.284 564 L C -2.392 174.606 176.870 0.214 0.000 1.028 564 L CA -2.625 52.388 54.840 0.288 0.000 0.835 564 L CB 1.800 43.966 42.059 0.178 0.000 1.215 564 L HN -0.192 nan 8.230 nan 0.000 0.425 565 P HA 0.403 nan 4.420 nan 0.000 0.293 565 P C -1.463 175.718 177.300 -0.199 0.000 1.313 565 P CA -0.394 62.564 63.100 -0.236 0.000 0.787 565 P CB 1.591 32.772 31.700 -0.865 0.000 0.910 566 A N 4.101 126.797 122.820 -0.206 0.000 2.569 566 A HA 0.414 4.737 4.320 0.004 0.000 0.282 566 A C -0.489 176.825 177.584 -0.451 0.000 1.165 566 A CA -0.612 51.234 52.037 -0.318 0.000 0.747 566 A CB 0.792 19.642 19.000 -0.251 0.000 1.215 566 A HN 0.283 nan 8.150 nan 0.000 0.431 567 V N 2.845 122.305 119.914 -0.757 0.000 2.508 567 V HA 0.292 4.414 4.120 0.004 0.000 0.281 567 V C 1.230 176.892 176.094 -0.721 0.000 1.041 567 V CA 1.058 62.884 62.300 -0.791 0.000 1.016 567 V CB 1.121 32.324 31.823 -1.034 0.000 0.984 567 V HN 1.105 nan 8.190 nan 0.000 0.478 568 S N 1.726 117.198 115.700 -0.379 0.000 2.701 568 S HA 0.066 4.539 4.470 0.004 0.000 0.242 568 S C 0.804 175.348 174.600 -0.094 0.000 1.025 568 S CA -0.048 58.018 58.200 -0.223 0.000 1.016 568 S CB -0.127 62.970 63.200 -0.170 0.000 0.977 568 S HN 0.816 nan 8.310 nan 0.000 0.546 569 N N 0.927 119.570 118.700 -0.095 0.000 2.184 569 N HA 0.289 5.031 4.740 0.004 0.000 0.206 569 N C 0.065 175.589 175.510 0.023 0.000 1.151 569 N CA -0.284 52.753 53.050 -0.020 0.000 0.878 569 N CB -0.225 38.252 38.487 -0.016 0.000 1.014 569 N HN 0.363 nan 8.380 nan 0.000 0.512 570 M N 0.589 120.216 119.600 0.045 0.000 2.368 570 M HA 0.343 4.826 4.480 0.004 0.000 0.311 570 M C -0.500 175.912 176.300 0.187 0.000 1.168 570 M CA -0.849 54.511 55.300 0.100 0.000 1.044 570 M CB 2.028 34.697 32.600 0.115 0.000 1.506 570 M HN 0.039 nan 8.290 nan 0.000 0.475 571 L N 2.427 123.750 121.223 0.167 0.000 2.307 571 L HA 0.513 4.855 4.340 0.004 0.000 0.284 571 L C -1.417 175.556 176.870 0.172 0.000 1.023 571 L CA -0.921 54.011 54.840 0.154 0.000 0.810 571 L CB 1.264 43.364 42.059 0.068 0.000 1.231 571 L HN 0.557 nan 8.230 nan 0.000 0.423 572 L N 5.173 126.496 121.223 0.166 0.000 2.257 572 L HA 0.415 4.757 4.340 0.004 0.000 0.290 572 L C -0.367 176.506 176.870 0.006 0.000 1.044 572 L CA 0.256 55.070 54.840 -0.044 0.000 0.810 572 L CB 1.159 43.203 42.059 -0.025 0.000 1.193 572 L HN 0.687 nan 8.230 nan 0.000 0.425 573 E N 5.932 126.057 120.200 -0.126 0.000 2.134 573 E HA 0.479 4.831 4.350 0.004 0.000 0.278 573 E C -1.398 175.110 176.600 -0.153 0.000 0.959 573 E CA -0.480 55.865 56.400 -0.092 0.000 0.783 573 E CB 0.932 30.577 29.700 -0.091 0.000 1.095 573 E HN 0.698 nan 8.360 nan 0.000 0.399 574 I N 3.378 123.863 120.570 -0.141 0.000 2.478 574 I HA 0.290 4.462 4.170 0.004 0.000 0.287 574 I C 0.717 176.572 176.117 -0.437 0.000 1.042 574 I CA -0.649 60.428 61.300 -0.373 0.000 1.067 574 I CB 2.052 39.809 38.000 -0.406 0.000 1.233 574 I HN 0.870 nan 8.210 nan 0.000 0.431 575 G N 4.197 112.701 108.800 -0.495 0.000 2.379 575 G HA2 -0.128 3.834 3.960 0.004 0.000 0.297 575 G HA3 -0.128 3.834 3.960 0.004 0.000 0.297 575 G C 1.036 175.956 174.900 0.033 0.000 1.004 575 G CA 0.861 45.875 45.100 -0.143 0.000 0.921 575 G HN 1.568 nan 8.290 nan 0.000 0.511 576 G N -2.029 106.751 108.800 -0.034 0.000 2.241 576 G HA2 -0.236 3.726 3.960 0.004 0.000 0.244 576 G HA3 -0.236 3.726 3.960 0.004 0.000 0.244 576 G C 0.527 175.380 174.900 -0.079 0.000 0.998 576 G CA 0.427 45.523 45.100 -0.007 0.000 0.621 576 G HN 1.300 nan 8.290 nan 0.000 0.519 577 L N 0.976 122.095 121.223 -0.174 0.000 2.371 577 L HA 0.534 4.876 4.340 0.004 0.000 0.272 577 L C 0.322 176.970 176.870 -0.369 0.000 1.124 577 L CA -0.329 54.301 54.840 -0.351 0.000 0.816 577 L CB 0.916 42.646 42.059 -0.550 0.000 1.129 577 L HN 0.181 nan 8.230 nan 0.000 0.448 578 E N 2.896 122.832 120.200 -0.441 0.000 2.114 578 E HA 0.324 4.676 4.350 0.004 0.000 0.266 578 E C -1.399 174.933 176.600 -0.447 0.000 0.896 578 E CA -0.328 55.890 56.400 -0.305 0.000 0.750 578 E CB 1.220 30.826 29.700 -0.156 0.000 1.121 578 E HN 0.285 nan 8.360 nan 0.000 0.413 579 F N 2.011 121.928 119.950 -0.056 0.000 2.334 579 F HA 0.084 4.613 4.527 0.004 0.000 0.365 579 F C 1.464 177.292 175.800 0.047 0.000 1.124 579 F CA -0.445 57.546 58.000 -0.015 0.000 1.166 579 F CB 1.045 40.020 39.000 -0.043 0.000 1.355 579 F HN 0.408 nan 8.300 nan 0.000 0.532 580 S N 1.277 117.082 115.700 0.175 0.000 2.593 580 S HA 0.416 4.888 4.470 0.004 0.000 0.217 580 S C 0.615 175.335 174.600 0.200 0.000 0.966 580 S CA 0.036 58.330 58.200 0.156 0.000 0.914 580 S CB 0.125 63.388 63.200 0.105 0.000 0.776 580 S HN 0.478 nan 8.310 nan 0.000 0.523 581 A N 1.074 124.064 122.820 0.283 0.000 2.375 581 A HA 0.600 4.923 4.320 0.004 0.000 0.291 581 A C -0.124 177.702 177.584 0.403 0.000 1.160 581 A CA -0.715 51.520 52.037 0.330 0.000 0.747 581 A CB 0.269 19.485 19.000 0.360 0.000 1.170 581 A HN 0.995 nan 8.150 nan 0.000 0.458 582 C N 0.708 120.198 119.300 0.317 0.000 3.235 582 C HA 0.461 4.923 4.460 0.004 0.000 0.198 582 C C -2.771 172.372 174.990 0.256 0.000 1.527 582 C CA -1.792 57.390 59.018 0.274 0.000 1.167 582 C CB -0.436 27.492 27.740 0.314 0.000 1.938 582 C HN 0.564 nan 8.230 nan 0.000 0.593 583 P HA 0.283 nan 4.420 nan 0.000 0.265 583 P C -0.538 176.758 177.300 -0.006 0.000 1.193 583 P CA 1.011 64.071 63.100 -0.066 0.000 0.765 583 P CB 0.399 32.014 31.700 -0.140 0.000 0.823 584 F N -0.348 119.509 119.950 -0.155 0.000 2.620 584 F HA 0.810 5.340 4.527 0.004 0.000 0.320 584 F C -0.517 175.189 175.800 -0.157 0.000 1.069 584 F CA -1.204 56.723 58.000 -0.121 0.000 0.953 584 F CB 1.592 40.407 39.000 -0.309 0.000 1.322 584 F HN 0.405 nan 8.300 nan 0.000 0.479 585 S N -0.187 115.560 115.700 0.077 0.000 2.550 585 S HA 0.912 5.385 4.470 0.004 0.000 0.270 585 S C -0.817 173.740 174.600 -0.071 0.000 1.145 585 S CA -0.145 58.041 58.200 -0.023 0.000 0.852 585 S CB 1.434 64.722 63.200 0.147 0.000 1.119 585 S HN 1.495 nan 8.310 nan 0.000 0.465 586 G N 0.162 108.878 108.800 -0.140 0.000 3.382 586 G HA2 0.751 4.713 3.960 0.004 0.000 0.183 586 G HA3 0.751 4.713 3.960 0.004 0.000 0.183 586 G C -1.392 173.515 174.900 0.012 0.000 1.246 586 G CA -0.303 44.651 45.100 -0.243 0.000 0.828 586 G HN 1.129 nan 8.290 nan 0.000 0.728 587 W N -1.635 119.677 121.300 0.021 0.000 3.029 587 W HA 0.804 5.466 4.660 0.004 0.000 0.339 587 W C -1.534 174.996 176.519 0.017 0.000 1.198 587 W CA -2.114 55.257 57.345 0.042 0.000 1.148 587 W CB 0.509 30.039 29.460 0.117 0.000 1.451 587 W HN 0.423 nan 8.180 nan 0.000 0.564 588 Y N 2.343 122.849 120.300 0.343 0.000 2.304 588 Y HA 0.283 4.836 4.550 0.004 0.000 0.327 588 Y C 0.984 176.967 175.900 0.138 0.000 1.209 588 Y CA -0.756 57.422 58.100 0.130 0.000 1.299 588 Y CB 1.339 39.775 38.460 -0.040 0.000 1.249 588 Y HN 0.376 nan 8.280 nan 0.000 0.519 589 M N 2.304 122.066 119.600 0.271 0.000 2.216 589 M HA 0.265 4.747 4.480 0.004 0.000 0.356 589 M C 1.204 177.519 176.300 0.025 0.000 1.205 589 M CA 0.231 55.621 55.300 0.149 0.000 1.122 589 M CB 1.036 33.699 32.600 0.105 0.000 1.571 589 M HN 0.909 nan 8.290 nan 0.000 0.464 590 G N 1.266 110.039 108.800 -0.045 0.000 2.450 590 G HA2 -0.240 3.722 3.960 0.004 0.000 0.220 590 G HA3 -0.240 3.722 3.960 0.004 0.000 0.220 590 G C 1.170 175.943 174.900 -0.212 0.000 1.130 590 G CA 1.431 46.421 45.100 -0.183 0.000 0.760 590 G HN 0.883 nan 8.290 nan 0.000 0.557 591 T N -0.555 113.912 114.554 -0.146 0.000 2.915 591 T HA -0.036 4.317 4.350 0.004 0.000 0.269 591 T C 1.924 176.485 174.700 -0.231 0.000 1.071 591 T CA 1.481 63.454 62.100 -0.212 0.000 1.132 591 T CB -0.283 68.421 68.868 -0.274 0.000 0.878 591 T HN 0.527 nan 8.240 nan 0.000 0.479 592 E N 1.158 121.246 120.200 -0.187 0.000 2.130 592 E HA -0.096 4.256 4.350 0.004 0.000 0.196 592 E C 2.022 178.365 176.600 -0.429 0.000 0.998 592 E CA 1.513 57.804 56.400 -0.181 0.000 0.806 592 E CB -0.450 29.283 29.700 0.055 0.000 0.738 592 E HN 0.601 nan 8.360 nan 0.000 0.459 593 I N 0.251 120.403 120.570 -0.697 0.000 2.296 593 I HA -0.046 4.127 4.170 0.004 0.000 0.242 593 I C 2.580 178.167 176.117 -0.884 0.000 1.087 593 I CA 1.019 61.644 61.300 -1.126 0.000 1.393 593 I CB -0.400 36.779 38.000 -1.367 0.000 1.093 593 I HN 0.094 nan 8.210 nan 0.000 0.421 594 G N 0.420 108.938 108.800 -0.471 0.000 2.403 594 G HA2 -0.086 3.877 3.960 0.004 0.000 0.216 594 G HA3 -0.086 3.877 3.960 0.004 0.000 0.216 594 G C 1.613 176.470 174.900 -0.071 0.000 1.154 594 G CA 0.794 45.816 45.100 -0.130 0.000 0.784 594 G HN 0.204 nan 8.290 nan 0.000 0.538 595 V N 0.574 120.394 119.914 -0.157 0.000 2.341 595 V HA 0.030 4.152 4.120 0.004 0.000 0.240 595 V C 2.833 178.861 176.094 -0.110 0.000 1.035 595 V CA 1.149 63.380 62.300 -0.115 0.000 1.033 595 V CB -0.317 31.412 31.823 -0.157 0.000 0.678 595 V HN 0.140 nan 8.190 nan 0.000 0.464 596 R N 0.776 121.176 120.500 -0.167 0.000 2.057 596 R HA 0.048 4.390 4.340 0.004 0.000 0.224 596 R C 2.046 178.278 176.300 -0.113 0.000 1.136 596 R CA 1.096 57.120 56.100 -0.127 0.000 0.968 596 R CB -1.235 28.989 30.300 -0.126 0.000 0.863 596 R HN 0.459 nan 8.270 nan 0.000 0.433 597 N N 0.557 119.089 118.700 -0.279 0.000 2.188 597 N HA -0.117 4.626 4.740 0.004 0.000 0.184 597 N C 1.912 177.387 175.510 -0.058 0.000 1.018 597 N CA 1.270 54.132 53.050 -0.313 0.000 0.858 597 N CB -0.306 37.584 38.487 -0.995 0.000 0.989 597 N HN 0.401 nan 8.380 nan 0.000 0.426 598 Y N -0.689 119.551 120.300 -0.100 0.000 2.347 598 Y HA 0.055 4.607 4.550 0.004 0.000 0.294 598 Y C 2.047 178.001 175.900 0.090 0.000 1.117 598 Y CA 0.230 58.352 58.100 0.037 0.000 1.184 598 Y CB 0.279 38.728 38.460 -0.019 0.000 1.047 598 Y HN 0.049 nan 8.280 nan 0.000 0.546 599 C N -0.877 118.533 119.300 0.183 0.000 2.865 599 C HA 0.137 4.600 4.460 0.004 0.000 0.280 599 C C 0.250 175.284 174.990 0.074 0.000 1.255 599 C CA -0.741 58.351 59.018 0.124 0.000 1.705 599 C CB -0.676 27.113 27.740 0.081 0.000 2.080 599 C HN 0.258 nan 8.230 nan 0.000 0.591 600 D N 1.732 122.164 120.400 0.053 0.000 2.506 600 D HA -0.023 4.620 4.640 0.004 0.000 0.234 600 D C 0.741 177.077 176.300 0.060 0.000 1.143 600 D CA 0.640 54.661 54.000 0.036 0.000 0.871 600 D CB 0.310 41.125 40.800 0.025 0.000 1.190 600 D HN 0.340 nan 8.370 nan 0.000 0.459 601 N N -0.148 118.577 118.700 0.043 0.000 2.289 601 N HA -0.110 4.633 4.740 0.004 0.000 0.184 601 N C 0.987 176.523 175.510 0.043 0.000 1.016 601 N CA 0.707 53.785 53.050 0.047 0.000 0.872 601 N CB 0.196 38.704 38.487 0.035 0.000 0.973 601 N HN 0.131 nan 8.380 nan 0.000 0.433 602 S N -0.173 115.549 115.700 0.037 0.000 2.593 602 S HA 0.209 4.682 4.470 0.004 0.000 0.217 602 S C 0.774 175.392 174.600 0.032 0.000 0.966 602 S CA 0.128 58.347 58.200 0.031 0.000 0.914 602 S CB 0.299 63.516 63.200 0.029 0.000 0.776 602 S HN 0.199 nan 8.310 nan 0.000 0.523 603 R N -0.272 120.259 120.500 0.051 0.000 2.845 603 R HA 0.367 4.710 4.340 0.004 0.000 0.112 603 R C 0.647 176.978 176.300 0.052 0.000 1.012 603 R CA -0.499 55.641 56.100 0.067 0.000 0.744 603 R CB -0.889 29.500 30.300 0.149 0.000 0.926 603 R HN 0.169 nan 8.270 nan 0.000 0.376 604 Y N 1.568 121.984 120.300 0.193 0.000 2.509 604 Y HA 0.025 4.577 4.550 0.004 0.000 0.293 604 Y C 0.653 176.641 175.900 0.146 0.000 1.133 604 Y CA 0.979 59.203 58.100 0.207 0.000 1.283 604 Y CB -0.181 38.489 38.460 0.350 0.000 1.001 604 Y HN 0.538 nan 8.280 nan 0.000 0.555 605 N N 1.135 119.988 118.700 0.255 0.000 2.667 605 N HA -0.217 4.525 4.740 0.004 0.000 0.263 605 N C 0.453 176.061 175.510 0.163 0.000 1.038 605 N CA 0.392 53.543 53.050 0.170 0.000 0.749 605 N CB -0.960 37.595 38.487 0.113 0.000 0.892 605 N HN 0.633 nan 8.380 nan 0.000 0.546 606 I N -2.612 118.062 120.570 0.175 0.000 3.883 606 I HA 0.071 4.244 4.170 0.004 0.000 0.326 606 I C 1.807 177.998 176.117 0.124 0.000 1.283 606 I CA -0.391 60.980 61.300 0.118 0.000 1.161 606 I CB -0.028 37.999 38.000 0.046 0.000 1.012 606 I HN 0.194 nan 8.210 nan 0.000 0.421 607 L N 1.315 122.636 121.223 0.163 0.000 2.013 607 L HA -0.199 4.143 4.340 0.004 0.000 0.212 607 L C 2.754 179.795 176.870 0.286 0.000 1.073 607 L CA 1.863 56.831 54.840 0.214 0.000 0.753 607 L CB -0.490 41.679 42.059 0.183 0.000 0.890 607 L HN 0.359 nan 8.230 nan 0.000 0.432 608 E N -0.359 119.997 120.200 0.260 0.000 2.023 608 E HA -0.306 4.047 4.350 0.004 0.000 0.196 608 E C 2.069 178.689 176.600 0.033 0.000 1.003 608 E CA 1.523 58.021 56.400 0.163 0.000 0.809 608 E CB -0.196 29.559 29.700 0.091 0.000 0.755 608 E HN 0.450 nan 8.360 nan 0.000 0.449 609 E N 0.535 120.746 120.200 0.020 0.000 2.097 609 E HA -0.204 4.148 4.350 0.004 0.000 0.196 609 E C 2.182 178.739 176.600 -0.072 0.000 1.000 609 E CA 1.331 57.705 56.400 -0.043 0.000 0.804 609 E CB 0.132 29.815 29.700 -0.028 0.000 0.740 609 E HN 0.046 nan 8.360 nan 0.000 0.454 610 V N 0.876 120.799 119.914 0.015 0.000 2.307 610 V HA -0.236 3.886 4.120 0.004 0.000 0.245 610 V C 2.420 178.539 176.094 0.041 0.000 1.045 610 V CA 1.740 64.089 62.300 0.081 0.000 1.024 610 V CB -0.709 31.245 31.823 0.218 0.000 0.651 610 V HN 0.382 nan 8.190 nan 0.000 0.449 611 A N -0.638 122.237 122.820 0.091 0.000 1.972 611 A HA -0.189 4.133 4.320 0.004 0.000 0.219 611 A C 2.304 179.804 177.584 -0.140 0.000 1.169 611 A CA 1.570 53.645 52.037 0.065 0.000 0.635 611 A CB -0.369 18.774 19.000 0.239 0.000 0.810 611 A HN 0.483 nan 8.150 nan 0.000 0.446 612 K N -0.081 120.198 120.400 -0.202 0.000 1.991 612 K HA -0.138 4.184 4.320 0.004 0.000 0.212 612 K C 1.874 178.257 176.600 -0.362 0.000 1.049 612 K CA 1.435 57.562 56.287 -0.268 0.000 0.932 612 K CB -0.245 32.114 32.500 -0.236 0.000 0.717 612 K HN 0.267 nan 8.250 nan 0.000 0.441 613 K N 0.536 120.627 120.400 -0.515 0.000 2.211 613 K HA -0.075 4.248 4.320 0.004 0.000 0.204 613 K C 1.907 177.896 176.600 -1.018 0.000 1.047 613 K CA 1.153 56.862 56.287 -0.962 0.000 0.935 613 K CB -0.130 31.441 32.500 -1.548 0.000 0.728 613 K HN 0.278 nan 8.250 nan 0.000 0.452 614 M N 0.155 119.413 119.600 -0.571 0.000 2.618 614 M HA -0.056 4.426 4.480 0.004 0.000 0.240 614 M C -0.251 175.926 176.300 -0.205 0.000 1.123 614 M CA 0.285 55.407 55.300 -0.297 0.000 1.060 614 M CB -0.246 32.314 32.600 -0.068 0.000 1.535 614 M HN 0.043 nan 8.290 nan 0.000 0.507 615 D N 1.458 121.715 120.400 -0.239 0.000 2.708 615 D HA -0.164 4.478 4.640 0.004 0.000 0.236 615 D C -0.701 175.534 176.300 -0.109 0.000 1.146 615 D CA 0.381 54.278 54.000 -0.171 0.000 0.662 615 D CB -0.800 39.915 40.800 -0.143 0.000 1.059 615 D HN 0.317 nan 8.370 nan 0.000 0.428 616 L N -0.020 121.146 121.223 -0.095 0.000 2.464 616 L HA 0.183 4.526 4.340 0.004 0.000 0.264 616 L C 1.112 177.925 176.870 -0.095 0.000 1.199 616 L CA -0.349 54.471 54.840 -0.032 0.000 0.818 616 L CB 0.337 42.441 42.059 0.075 0.000 1.102 616 L HN 0.107 nan 8.230 nan 0.000 0.473 617 D N 2.236 122.615 120.400 -0.036 0.000 2.346 617 D HA 0.060 4.703 4.640 0.004 0.000 0.267 617 D C 0.400 176.607 176.300 -0.154 0.000 1.320 617 D CA 0.418 54.379 54.000 -0.065 0.000 0.951 617 D CB 0.808 41.612 40.800 0.007 0.000 1.079 617 D HN 0.378 nan 8.370 nan 0.000 0.509 618 M N 2.765 122.138 119.600 -0.379 0.000 2.371 618 M HA 0.134 4.616 4.480 0.004 0.000 0.246 618 M C 1.418 177.482 176.300 -0.393 0.000 1.103 618 M CA -0.045 54.756 55.300 -0.832 0.000 1.010 618 M CB 0.602 32.555 32.600 -1.077 0.000 1.457 618 M HN 0.129 nan 8.290 nan 0.000 0.486 619 R N 1.406 121.811 120.500 -0.158 0.000 2.297 619 R HA 0.064 4.406 4.340 0.004 0.000 0.197 619 R C -0.188 176.137 176.300 0.040 0.000 0.943 619 R CA 0.532 56.599 56.100 -0.056 0.000 1.038 619 R CB 0.102 30.370 30.300 -0.054 0.000 0.957 619 R HN 0.270 nan 8.270 nan 0.000 0.484 620 K N -0.620 119.846 120.400 0.110 0.000 2.535 620 K HA 0.181 4.504 4.320 0.004 0.000 0.250 620 K C 0.376 177.140 176.600 0.273 0.000 0.948 620 K CA -0.493 55.889 56.287 0.158 0.000 0.796 620 K CB 1.767 34.324 32.500 0.095 0.000 1.216 620 K HN -0.135 nan 8.250 nan 0.000 0.432 621 T N -1.228 113.476 114.554 0.249 0.000 2.869 621 T HA -0.243 4.109 4.350 0.004 0.000 0.270 621 T C 1.710 176.450 174.700 0.066 0.000 1.082 621 T CA 1.899 64.091 62.100 0.153 0.000 1.123 621 T CB -0.535 68.359 68.868 0.044 0.000 0.856 621 T HN 0.648 nan 8.240 nan 0.000 0.499 622 S N 1.761 117.513 115.700 0.086 0.000 2.547 622 S HA -0.054 4.419 4.470 0.004 0.000 0.235 622 S C 2.101 176.747 174.600 0.076 0.000 0.980 622 S CA 0.770 59.005 58.200 0.058 0.000 0.941 622 S CB -0.809 62.420 63.200 0.049 0.000 0.763 622 S HN 0.811 nan 8.310 nan 0.000 0.532 623 S N 1.745 117.527 115.700 0.137 0.000 2.522 623 S HA 0.207 4.680 4.470 0.004 0.000 0.227 623 S C 0.990 175.667 174.600 0.128 0.000 0.986 623 S CA 0.261 58.551 58.200 0.150 0.000 0.929 623 S CB -0.964 62.364 63.200 0.215 0.000 0.769 623 S HN 0.608 nan 8.310 nan 0.000 0.529 624 L N 0.629 121.887 121.223 0.059 0.000 3.865 624 L HA -0.173 4.169 4.340 0.004 0.000 0.408 624 L C 1.630 178.499 176.870 -0.003 0.000 1.209 624 L CA 0.774 55.594 54.840 -0.032 0.000 0.940 624 L CB -2.508 39.549 42.059 -0.003 0.000 1.971 624 L HN 0.761 nan 8.230 nan 0.000 0.899 625 W N -0.023 121.292 121.300 0.025 0.000 2.363 625 W HA -0.152 4.510 4.660 0.004 0.000 0.296 625 W C 1.740 178.282 176.519 0.037 0.000 1.212 625 W CA 1.243 58.605 57.345 0.028 0.000 1.260 625 W CB -0.661 28.808 29.460 0.015 0.000 1.131 625 W HN 0.254 nan 8.180 nan 0.000 0.530 626 K N 1.088 121.063 120.400 -0.708 0.000 2.026 626 K HA -0.162 4.160 4.320 0.004 0.000 0.208 626 K C 1.539 178.016 176.600 -0.204 0.000 1.048 626 K CA 2.374 58.291 56.287 -0.618 0.000 0.929 626 K CB -0.334 31.629 32.500 -0.895 0.000 0.713 626 K HN 0.012 nan 8.250 nan 0.000 0.439 627 D N 0.525 120.823 120.400 -0.170 0.000 2.144 627 D HA -0.156 4.487 4.640 0.004 0.000 0.199 627 D C 1.912 178.225 176.300 0.021 0.000 0.984 627 D CA 1.074 55.036 54.000 -0.063 0.000 0.834 627 D CB 0.004 40.771 40.800 -0.055 0.000 0.955 627 D HN 0.252 nan 8.370 nan 0.000 0.465 628 Q N 0.340 120.179 119.800 0.064 0.000 2.046 628 Q HA -0.028 4.315 4.340 0.004 0.000 0.200 628 Q C 2.368 178.470 176.000 0.170 0.000 0.975 628 Q CA 1.278 57.158 55.803 0.128 0.000 0.836 628 Q CB -0.212 28.622 28.738 0.160 0.000 0.896 628 Q HN 0.311 nan 8.270 nan 0.000 0.428 629 A N 1.181 124.117 122.820 0.194 0.000 1.902 629 A HA -0.180 4.142 4.320 0.004 0.000 0.217 629 A C 2.103 179.809 177.584 0.202 0.000 1.181 629 A CA 1.181 53.361 52.037 0.237 0.000 0.623 629 A CB -0.646 18.519 19.000 0.276 0.000 0.818 629 A HN 0.332 nan 8.150 nan 0.000 0.443 630 L N -0.069 121.229 121.223 0.125 0.000 2.046 630 L HA -0.123 4.220 4.340 0.004 0.000 0.208 630 L C 2.355 179.288 176.870 0.105 0.000 1.077 630 L CA 1.914 56.810 54.840 0.095 0.000 0.747 630 L CB -0.404 41.668 42.059 0.021 0.000 0.896 630 L HN 0.155 nan 8.230 nan 0.000 0.432 631 V N -0.327 119.651 119.914 0.106 0.000 2.358 631 V HA -0.204 3.918 4.120 0.004 0.000 0.246 631 V C 2.628 178.810 176.094 0.146 0.000 1.047 631 V CA 1.652 64.019 62.300 0.113 0.000 1.035 631 V CB -0.707 31.180 31.823 0.108 0.000 0.658 631 V HN 0.444 nan 8.190 nan 0.000 0.452 632 E N 0.091 120.412 120.200 0.203 0.000 2.077 632 E HA -0.158 4.195 4.350 0.004 0.000 0.193 632 E C 2.138 178.865 176.600 0.212 0.000 0.989 632 E CA 1.299 57.855 56.400 0.261 0.000 0.800 632 E CB -0.352 29.553 29.700 0.341 0.000 0.746 632 E HN 0.575 nan 8.360 nan 0.000 0.452 633 I N 1.713 122.436 120.570 0.254 0.000 2.226 633 I HA -0.269 3.904 4.170 0.004 0.000 0.245 633 I C 2.078 178.284 176.117 0.149 0.000 1.100 633 I CA 0.936 62.408 61.300 0.286 0.000 1.374 633 I CB -0.282 37.937 38.000 0.365 0.000 1.057 633 I HN 0.070 nan 8.210 nan 0.000 0.413 634 N N 0.689 119.454 118.700 0.109 0.000 2.309 634 N HA -0.101 4.642 4.740 0.004 0.000 0.182 634 N C 1.971 177.496 175.510 0.025 0.000 1.018 634 N CA 1.255 54.335 53.050 0.051 0.000 0.876 634 N CB -0.012 38.498 38.487 0.038 0.000 0.972 634 N HN 0.382 nan 8.380 nan 0.000 0.434 635 I N 1.270 121.847 120.570 0.012 0.000 2.252 635 I HA -0.215 3.957 4.170 0.004 0.000 0.245 635 I C 2.451 178.481 176.117 -0.145 0.000 1.102 635 I CA 0.717 61.971 61.300 -0.077 0.000 1.385 635 I CB -0.228 37.690 38.000 -0.137 0.000 1.064 635 I HN 0.045 nan 8.210 nan 0.000 0.414 636 A N 0.294 123.000 122.820 -0.189 0.000 1.908 636 A HA -0.166 4.157 4.320 0.004 0.000 0.218 636 A C 2.427 180.011 177.584 0.001 0.000 1.181 636 A CA 1.776 53.663 52.037 -0.250 0.000 0.627 636 A CB -0.974 17.576 19.000 -0.750 0.000 0.818 636 A HN 0.241 nan 8.150 nan 0.000 0.445 637 V N -0.065 119.875 119.914 0.043 0.000 2.295 637 V HA -0.252 3.871 4.120 0.004 0.000 0.246 637 V C 2.582 178.716 176.094 0.066 0.000 1.049 637 V CA 2.053 64.405 62.300 0.086 0.000 1.024 637 V CB -0.696 31.109 31.823 -0.029 0.000 0.648 637 V HN 0.571 nan 8.190 nan 0.000 0.447 638 L N -1.407 119.824 121.223 0.014 0.000 2.093 638 L HA -0.191 4.152 4.340 0.004 0.000 0.208 638 L C 2.471 179.395 176.870 0.090 0.000 1.085 638 L CA 1.801 56.657 54.840 0.026 0.000 0.755 638 L CB -0.704 41.363 42.059 0.014 0.000 0.904 638 L HN 0.419 nan 8.230 nan 0.000 0.435 639 Y N 0.289 120.557 120.300 -0.053 0.000 2.224 639 Y HA -0.258 4.295 4.550 0.004 0.000 0.289 639 Y C 2.664 178.561 175.900 -0.006 0.000 1.146 639 Y CA 1.686 59.740 58.100 -0.076 0.000 1.182 639 Y CB -0.152 38.189 38.460 -0.198 0.000 0.983 639 Y HN 0.060 nan 8.280 nan 0.000 0.524 640 S N -0.149 115.530 115.700 -0.036 0.000 2.357 640 S HA -0.097 4.376 4.470 0.004 0.000 0.221 640 S C 1.727 176.297 174.600 -0.051 0.000 1.031 640 S CA 1.139 59.290 58.200 -0.082 0.000 0.982 640 S CB -0.604 62.669 63.200 0.121 0.000 0.853 640 S HN 0.417 nan 8.310 nan 0.000 0.458 641 F N 2.101 121.994 119.950 -0.096 0.000 2.069 641 F HA -0.134 4.396 4.527 0.004 0.000 0.298 641 F C 2.681 178.420 175.800 -0.102 0.000 1.113 641 F CA 1.279 59.243 58.000 -0.060 0.000 1.214 641 F CB -0.839 38.156 39.000 -0.009 0.000 0.978 641 F HN 0.191 nan 8.300 nan 0.000 0.474 642 Q N -0.461 119.370 119.800 0.053 0.000 2.096 642 Q HA -0.184 4.159 4.340 0.004 0.000 0.204 642 Q C 2.352 178.276 176.000 -0.127 0.000 0.982 642 Q CA 2.078 57.857 55.803 -0.040 0.000 0.850 642 Q CB -0.339 28.374 28.738 -0.042 0.000 0.901 642 Q HN 0.276 nan 8.270 nan 0.000 0.422 643 S N 0.823 116.372 115.700 -0.251 0.000 2.382 643 S HA -0.115 4.357 4.470 0.004 0.000 0.228 643 S C 0.903 175.390 174.600 -0.187 0.000 1.027 643 S CA 1.228 59.259 58.200 -0.282 0.000 0.991 643 S CB -0.069 62.833 63.200 -0.496 0.000 0.823 643 S HN 0.345 nan 8.310 nan 0.000 0.469 644 D N 0.672 120.965 120.400 -0.177 0.000 2.340 644 D HA 0.142 4.784 4.640 0.004 0.000 0.220 644 D C 0.095 176.324 176.300 -0.118 0.000 1.039 644 D CA 0.135 54.046 54.000 -0.148 0.000 0.866 644 D CB -0.053 40.636 40.800 -0.185 0.000 0.913 644 D HN 0.297 nan 8.370 nan 0.000 0.523 645 K N -0.443 119.899 120.400 -0.098 0.000 3.071 645 K HA -0.138 4.184 4.320 0.004 0.000 0.265 645 K C -0.693 175.868 176.600 -0.064 0.000 1.060 645 K CA 0.095 56.338 56.287 -0.073 0.000 0.767 645 K CB -1.728 30.730 32.500 -0.070 0.000 1.241 645 K HN 0.046 nan 8.250 nan 0.000 0.486 646 V N 1.452 121.333 119.914 -0.056 0.000 2.407 646 V HA 0.106 4.228 4.120 0.004 0.000 0.278 646 V C 0.929 177.093 176.094 0.117 0.000 1.037 646 V CA -0.518 61.778 62.300 -0.006 0.000 0.900 646 V CB 1.726 33.461 31.823 -0.146 0.000 0.983 646 V HN 0.202 nan 8.190 nan 0.000 0.459 647 T N 6.714 121.299 114.554 0.052 0.000 2.908 647 T HA 0.358 4.710 4.350 0.004 0.000 0.301 647 T C -0.227 174.542 174.700 0.116 0.000 1.019 647 T CA 0.885 62.944 62.100 -0.069 0.000 1.152 647 T CB 0.018 68.681 68.868 -0.341 0.000 0.966 647 T HN 0.568 nan 8.240 nan 0.000 0.540 648 I N 2.530 123.118 120.570 0.030 0.000 3.004 648 I HA 0.658 4.830 4.170 0.004 0.000 0.305 648 I C -1.492 174.658 176.117 0.056 0.000 1.312 648 I CA -0.991 60.368 61.300 0.098 0.000 0.992 648 I CB 2.019 40.026 38.000 0.013 0.000 1.282 648 I HN 0.427 nan 8.210 nan 0.000 0.449 649 V N 4.798 124.805 119.914 0.154 0.000 2.656 649 V HA 0.477 4.600 4.120 0.004 0.000 0.307 649 V C -1.143 175.009 176.094 0.098 0.000 1.051 649 V CA -0.308 62.077 62.300 0.141 0.000 0.893 649 V CB 2.204 34.188 31.823 0.268 0.000 0.999 649 V HN 0.884 nan 8.190 nan 0.000 0.426 650 D N 3.841 124.276 120.400 0.059 0.000 2.354 650 D HA 0.177 4.820 4.640 0.004 0.000 0.247 650 D C 1.250 177.554 176.300 0.006 0.000 1.138 650 D CA 0.196 54.213 54.000 0.028 0.000 0.958 650 D CB 0.522 41.316 40.800 -0.010 0.000 1.144 650 D HN 0.733 nan 8.370 nan 0.000 0.458 651 H N 0.124 119.122 119.070 -0.119 0.000 2.457 651 H HA -0.126 4.433 4.556 0.004 0.000 0.294 651 H C 0.980 176.195 175.328 -0.190 0.000 1.064 651 H CA 1.233 57.175 56.048 -0.177 0.000 1.330 651 H CB -0.544 29.067 29.762 -0.252 0.000 1.395 651 H HN 0.527 nan 8.280 nan 0.000 0.541 652 H N 0.726 119.609 119.070 -0.310 0.000 2.326 652 H HA -0.069 4.489 4.556 0.004 0.000 0.301 652 H C 2.444 177.756 175.328 -0.026 0.000 1.081 652 H CA 1.386 57.346 56.048 -0.147 0.000 1.334 652 H CB -0.200 29.445 29.762 -0.196 0.000 1.385 652 H HN 0.377 nan 8.280 nan 0.000 0.504 653 S N 0.413 116.168 115.700 0.091 0.000 2.368 653 S HA -0.096 4.376 4.470 0.004 0.000 0.225 653 S C 2.403 177.074 174.600 0.119 0.000 1.030 653 S CA 1.068 59.325 58.200 0.095 0.000 0.999 653 S CB -0.253 62.993 63.200 0.077 0.000 0.844 653 S HN 0.480 nan 8.310 nan 0.000 0.459 654 A N 0.810 123.701 122.820 0.119 0.000 1.898 654 A HA -0.058 4.265 4.320 0.004 0.000 0.216 654 A C 2.440 180.127 177.584 0.171 0.000 1.181 654 A CA 2.260 54.389 52.037 0.152 0.000 0.620 654 A CB -1.526 17.558 19.000 0.139 0.000 0.819 654 A HN 0.759 nan 8.150 nan 0.000 0.442 655 T N -2.003 112.636 114.554 0.142 0.000 2.821 655 T HA -0.139 4.214 4.350 0.004 0.000 0.267 655 T C 1.742 176.581 174.700 0.232 0.000 1.046 655 T CA 1.475 63.683 62.100 0.180 0.000 1.139 655 T CB -0.340 68.604 68.868 0.127 0.000 0.871 655 T HN 0.601 nan 8.240 nan 0.000 0.454 656 E N 1.113 121.419 120.200 0.177 0.000 2.077 656 E HA -0.127 4.225 4.350 0.004 0.000 0.193 656 E C 2.313 179.005 176.600 0.152 0.000 0.989 656 E CA 1.316 57.807 56.400 0.153 0.000 0.800 656 E CB -0.265 29.506 29.700 0.118 0.000 0.746 656 E HN 0.522 nan 8.360 nan 0.000 0.452 657 S N -0.120 115.681 115.700 0.169 0.000 2.383 657 S HA -0.113 4.360 4.470 0.004 0.000 0.227 657 S C 1.445 176.168 174.600 0.205 0.000 1.026 657 S CA 0.829 59.126 58.200 0.162 0.000 0.981 657 S CB -0.371 62.926 63.200 0.162 0.000 0.818 657 S HN 0.389 nan 8.310 nan 0.000 0.472 658 F N 2.302 122.324 119.950 0.119 0.000 2.171 658 F HA -0.089 4.441 4.527 0.004 0.000 0.300 658 F C 1.805 177.700 175.800 0.159 0.000 1.090 658 F CA 0.931 59.022 58.000 0.152 0.000 1.293 658 F CB -0.235 38.839 39.000 0.123 0.000 1.013 658 F HN 0.096 nan 8.300 nan 0.000 0.486 659 I N 0.703 121.313 120.570 0.066 0.000 2.226 659 I HA -0.278 3.894 4.170 0.004 0.000 0.245 659 I C 2.235 178.299 176.117 -0.088 0.000 1.100 659 I CA 1.496 62.777 61.300 -0.032 0.000 1.374 659 I CB -1.173 36.882 38.000 0.091 0.000 1.057 659 I HN 0.199 nan 8.210 nan 0.000 0.413 660 K N -0.612 119.782 120.400 -0.011 0.000 2.057 660 K HA -0.245 4.077 4.320 0.004 0.000 0.207 660 K C 2.177 178.770 176.600 -0.012 0.000 1.049 660 K CA 1.470 57.757 56.287 -0.000 0.000 0.931 660 K CB -0.390 32.134 32.500 0.040 0.000 0.714 660 K HN 0.291 nan 8.250 nan 0.000 0.440 661 H N 1.013 120.008 119.070 -0.126 0.000 2.319 661 H HA -0.096 4.463 4.556 0.004 0.000 0.299 661 H C 2.007 177.212 175.328 -0.205 0.000 1.092 661 H CA 2.071 58.034 56.048 -0.142 0.000 1.302 661 H CB -0.092 29.585 29.762 -0.141 0.000 1.373 661 H HN 0.076 nan 8.280 nan 0.000 0.497 662 M N 0.078 119.366 119.600 -0.520 0.000 2.086 662 M HA -0.168 4.314 4.480 0.004 0.000 0.261 662 M C 1.919 178.143 176.300 -0.127 0.000 1.067 662 M CA 2.155 57.177 55.300 -0.464 0.000 1.116 662 M CB -0.034 32.258 32.600 -0.513 0.000 1.348 662 M HN 0.472 nan 8.290 nan 0.000 0.407 663 E N -0.109 120.021 120.200 -0.117 0.000 2.051 663 E HA -0.237 4.115 4.350 0.004 0.000 0.192 663 E C 1.683 178.280 176.600 -0.005 0.000 0.991 663 E CA 1.514 57.886 56.400 -0.047 0.000 0.799 663 E CB -0.464 29.198 29.700 -0.064 0.000 0.748 663 E HN 0.558 nan 8.360 nan 0.000 0.449 664 N N 1.078 119.751 118.700 -0.044 0.000 2.061 664 N HA -0.205 4.537 4.740 0.004 0.000 0.193 664 N C 1.719 177.202 175.510 -0.045 0.000 1.030 664 N CA 1.344 54.378 53.050 -0.027 0.000 0.856 664 N CB 0.044 38.529 38.487 -0.004 0.000 1.023 664 N HN 0.078 nan 8.380 nan 0.000 0.424 665 E N -0.658 119.451 120.200 -0.152 0.000 2.110 665 E HA -0.188 4.164 4.350 0.004 0.000 0.193 665 E C 1.815 178.342 176.600 -0.121 0.000 0.988 665 E CA 0.905 57.189 56.400 -0.193 0.000 0.804 665 E CB -0.429 29.029 29.700 -0.402 0.000 0.745 665 E HN 0.586 nan 8.360 nan 0.000 0.458 666 Y N 1.014 121.244 120.300 -0.116 0.000 2.181 666 Y HA -0.159 4.394 4.550 0.005 0.000 0.288 666 Y C 2.652 178.525 175.900 -0.045 0.000 1.146 666 Y CA 1.469 59.535 58.100 -0.057 0.000 1.164 666 Y CB -0.161 38.272 38.460 -0.045 0.000 0.982 666 Y HN -0.037 nan 8.280 nan 0.000 0.515 667 R N -0.765 119.790 120.500 0.091 0.000 2.062 667 R HA -0.168 4.175 4.340 0.004 0.000 0.231 667 R C 2.521 178.826 176.300 0.008 0.000 1.136 667 R CA 1.869 57.991 56.100 0.037 0.000 0.948 667 R CB -0.966 29.347 30.300 0.021 0.000 0.845 667 R HN 0.566 nan 8.270 nan 0.000 0.430 668 C N -1.024 118.276 119.300 -0.001 0.000 2.492 668 C HA 0.223 4.686 4.460 0.004 0.000 0.279 668 C C 2.334 177.312 174.990 -0.019 0.000 1.335 668 C CA 0.135 59.152 59.018 -0.002 0.000 1.734 668 C CB -0.367 27.384 27.740 0.019 0.000 2.027 668 C HN 0.336 nan 8.230 nan 0.000 0.496 669 R N 0.340 120.811 120.500 -0.050 0.000 2.282 669 R HA 0.285 4.628 4.340 0.004 0.000 0.195 669 R C 1.725 177.971 176.300 -0.091 0.000 0.909 669 R CA 0.874 56.930 56.100 -0.073 0.000 1.039 669 R CB 0.135 30.366 30.300 -0.115 0.000 1.015 669 R HN 0.729 nan 8.270 nan 0.000 0.513 670 G N -0.361 108.379 108.800 -0.100 0.000 2.159 670 G HA2 -0.191 3.772 3.960 0.004 0.000 0.256 670 G HA3 -0.191 3.772 3.960 0.004 0.000 0.256 670 G C 0.096 174.854 174.900 -0.236 0.000 0.977 670 G CA 0.072 45.112 45.100 -0.099 0.000 0.652 670 G HN 0.756 nan 8.290 nan 0.000 0.531 671 G N -2.355 106.182 108.800 -0.439 0.000 2.338 671 G HA2 0.556 4.518 3.960 0.004 0.000 0.295 671 G HA3 0.556 4.518 3.960 0.004 0.000 0.295 671 G C -1.004 173.549 174.900 -0.578 0.000 1.461 671 G CA 0.323 44.977 45.100 -0.743 0.000 0.817 671 G HN 1.735 nan 8.290 nan 0.000 0.556 672 C N 2.575 121.559 119.300 -0.526 0.000 2.679 672 C HA 0.721 5.183 4.460 0.004 0.000 0.354 672 C C -2.530 172.377 174.990 -0.139 0.000 1.067 672 C CA -1.376 57.500 59.018 -0.236 0.000 1.317 672 C CB 1.003 28.642 27.740 -0.168 0.000 1.843 672 C HN 0.644 nan 8.230 nan 0.000 0.459 673 P HA 0.455 nan 4.420 nan 0.000 0.276 673 P C -0.735 176.476 177.300 -0.148 0.000 1.235 673 P CA 0.407 63.169 63.100 -0.563 0.000 0.772 673 P CB 1.364 32.475 31.700 -0.981 0.000 0.871 674 A N 2.366 125.173 122.820 -0.022 0.000 2.488 674 A HA 0.444 4.767 4.320 0.004 0.000 0.298 674 A C -1.169 176.494 177.584 0.132 0.000 1.044 674 A CA -0.526 51.593 52.037 0.136 0.000 0.693 674 A CB 1.281 20.489 19.000 0.345 0.000 1.272 674 A HN 0.446 nan 8.150 nan 0.000 0.402 675 D N 1.905 122.376 120.400 0.119 0.000 2.443 675 D HA 0.172 4.815 4.640 0.004 0.000 0.221 675 D C 0.728 177.187 176.300 0.265 0.000 1.097 675 D CA -0.498 53.606 54.000 0.174 0.000 0.865 675 D CB 0.422 41.282 40.800 0.099 0.000 1.034 675 D HN 0.586 nan 8.370 nan 0.000 0.511 676 W N 3.929 125.289 121.300 0.100 0.000 2.338 676 W HA -0.242 4.421 4.660 0.005 0.000 0.304 676 W C 1.718 178.284 176.519 0.078 0.000 1.212 676 W CA 1.110 58.498 57.345 0.071 0.000 1.264 676 W CB 0.027 29.501 29.460 0.023 0.000 1.142 676 W HN 0.312 nan 8.180 nan 0.000 0.512 677 V N -0.284 119.952 119.914 0.536 0.000 2.453 677 V HA -0.325 3.798 4.120 0.004 0.000 0.252 677 V C 1.518 177.687 176.094 0.124 0.000 1.068 677 V CA 2.174 64.704 62.300 0.383 0.000 1.070 677 V CB -0.871 31.187 31.823 0.392 0.000 0.664 677 V HN 0.328 nan 8.190 nan 0.000 0.461 678 W N -1.676 119.626 121.300 0.003 0.000 2.640 678 W HA 0.229 4.892 4.660 0.004 0.000 0.271 678 W C 2.161 178.595 176.519 -0.142 0.000 1.218 678 W CA -0.084 57.232 57.345 -0.048 0.000 1.382 678 W CB -0.214 29.243 29.460 -0.004 0.000 1.067 678 W HN 0.056 nan 8.180 nan 0.000 0.590 679 I N 0.130 120.689 120.570 -0.018 0.000 2.315 679 I HA -0.097 4.076 4.170 0.004 0.000 0.248 679 I C 0.709 176.647 176.117 -0.299 0.000 1.117 679 I CA 0.835 62.003 61.300 -0.220 0.000 1.404 679 I CB -1.599 36.214 38.000 -0.312 0.000 1.071 679 I HN -0.393 nan 8.210 nan 0.000 0.419 680 V N 3.838 123.479 119.914 -0.454 0.000 2.521 680 V HA 0.076 4.198 4.120 0.004 0.000 0.286 680 V C -1.873 174.048 176.094 -0.288 0.000 1.034 680 V CA -0.988 61.026 62.300 -0.476 0.000 1.045 680 V CB 0.217 31.482 31.823 -0.930 0.000 0.974 680 V HN 0.128 nan 8.190 nan 0.000 0.480 681 P HA 0.191 nan 4.420 nan 0.000 0.272 681 P C -1.971 175.206 177.300 -0.204 0.000 1.230 681 P CA -1.259 61.725 63.100 -0.193 0.000 0.788 681 P CB 0.127 31.714 31.700 -0.187 0.000 0.949 682 P HA 0.051 nan 4.420 nan 0.000 0.249 682 P C -0.046 177.148 177.300 -0.177 0.000 1.229 682 P CA 0.963 63.951 63.100 -0.186 0.000 0.788 682 P CB 0.089 31.676 31.700 -0.188 0.000 1.072 683 M N -4.406 115.053 119.600 -0.236 0.000 2.572 683 M HA 0.579 5.062 4.480 0.004 0.000 0.299 683 M C -0.158 176.038 176.300 -0.172 0.000 1.205 683 M CA -0.639 54.542 55.300 -0.199 0.000 0.876 683 M CB 2.130 34.598 32.600 -0.220 0.000 1.728 683 M HN -0.360 nan 8.290 nan 0.000 0.458 684 S N 0.375 116.029 115.700 -0.076 0.000 3.476 684 S HA -0.174 4.298 4.470 0.004 0.000 0.309 684 S C 1.128 175.715 174.600 -0.022 0.000 1.222 684 S CA 0.880 59.078 58.200 -0.002 0.000 0.922 684 S CB -2.113 61.168 63.200 0.136 0.000 1.023 684 S HN 1.289 nan 8.310 nan 0.000 0.591 685 G N 2.404 111.164 108.800 -0.068 0.000 2.833 685 G HA2 -0.411 3.552 3.960 0.004 0.000 0.226 685 G HA3 -0.411 3.552 3.960 0.004 0.000 0.226 685 G C 1.484 176.282 174.900 -0.169 0.000 1.228 685 G CA 2.121 47.191 45.100 -0.049 0.000 0.779 685 G HN 1.430 nan 8.290 nan 0.000 0.651 686 S N 0.855 116.178 115.700 -0.628 0.000 2.507 686 S HA 0.006 4.478 4.470 0.004 0.000 0.235 686 S C 2.205 176.775 174.600 -0.050 0.000 0.988 686 S CA 1.167 58.856 58.200 -0.851 0.000 0.944 686 S CB -0.427 62.034 63.200 -1.232 0.000 0.762 686 S HN 0.844 nan 8.310 nan 0.000 0.526 687 I N 0.982 121.559 120.570 0.012 0.000 3.684 687 I HA 0.186 4.359 4.170 0.004 0.000 0.304 687 I C 0.533 176.774 176.117 0.207 0.000 1.278 687 I CA -0.114 61.261 61.300 0.125 0.000 1.272 687 I CB -0.842 37.222 38.000 0.107 0.000 1.029 687 I HN 0.210 nan 8.210 nan 0.000 0.458 688 T N -1.395 113.288 114.554 0.215 0.000 2.902 688 T HA 0.436 4.789 4.350 0.004 0.000 0.283 688 T C -1.553 173.332 174.700 0.308 0.000 1.009 688 T CA -1.923 60.318 62.100 0.236 0.000 1.051 688 T CB 1.569 70.537 68.868 0.166 0.000 0.999 688 T HN -0.059 nan 8.240 nan 0.000 0.474 689 P HA -0.032 nan 4.420 nan 0.000 0.226 689 P C 1.730 179.237 177.300 0.344 0.000 1.153 689 P CA 0.571 63.852 63.100 0.301 0.000 0.777 689 P CB -0.299 31.520 31.700 0.198 0.000 0.794 690 V N -3.712 116.367 119.914 0.274 0.000 2.453 690 V HA -0.176 3.947 4.120 0.004 0.000 0.247 690 V C 2.354 178.568 176.094 0.199 0.000 1.048 690 V CA 1.017 63.445 62.300 0.213 0.000 1.049 690 V CB -2.239 29.632 31.823 0.080 0.000 0.672 690 V HN -0.109 nan 8.190 nan 0.000 0.457 691 F N 1.907 121.870 119.950 0.022 0.000 2.147 691 F HA -0.259 4.271 4.527 0.004 0.000 0.301 691 F C 2.466 178.405 175.800 0.230 0.000 1.084 691 F CA 2.541 60.569 58.000 0.047 0.000 1.268 691 F CB -0.286 38.639 39.000 -0.126 0.000 1.009 691 F HN 0.299 nan 8.300 nan 0.000 0.486 692 H N -1.495 117.891 119.070 0.528 0.000 2.539 692 H HA 0.103 4.661 4.556 0.004 0.000 0.269 692 H C 0.388 175.951 175.328 0.391 0.000 0.980 692 H CA 0.170 56.485 56.048 0.444 0.000 1.152 692 H CB -0.058 29.949 29.762 0.408 0.000 1.407 692 H HN 0.214 nan 8.280 nan 0.000 0.564 693 Q N 2.350 122.425 119.800 0.457 0.000 2.349 693 Q HA 0.105 4.447 4.340 0.004 0.000 0.254 693 Q C -0.453 175.780 176.000 0.388 0.000 0.980 693 Q CA -0.222 55.800 55.803 0.365 0.000 0.924 693 Q CB 0.405 29.328 28.738 0.309 0.000 1.209 693 Q HN 0.284 nan 8.270 nan 0.000 0.445 694 E N 3.476 123.858 120.200 0.303 0.000 2.415 694 E HA 0.180 4.532 4.350 0.004 0.000 0.262 694 E C -0.424 176.316 176.600 0.233 0.000 1.038 694 E CA 0.470 57.006 56.400 0.227 0.000 0.921 694 E CB 0.686 30.506 29.700 0.200 0.000 0.950 694 E HN 0.586 nan 8.360 nan 0.000 0.438 695 M N 2.266 122.008 119.600 0.237 0.000 2.470 695 M HA 0.377 4.859 4.480 0.004 0.000 0.285 695 M C -1.239 175.194 176.300 0.222 0.000 1.213 695 M CA -0.581 54.881 55.300 0.270 0.000 0.901 695 M CB 1.815 34.619 32.600 0.341 0.000 1.718 695 M HN 0.243 nan 8.290 nan 0.000 0.469 696 L N 1.760 123.132 121.223 0.248 0.000 2.322 696 L HA 0.557 4.900 4.340 0.004 0.000 0.281 696 L C -0.535 176.439 176.870 0.173 0.000 1.014 696 L CA -0.481 54.507 54.840 0.247 0.000 0.815 696 L CB 1.815 44.084 42.059 0.351 0.000 1.247 696 L HN 0.707 nan 8.230 nan 0.000 0.421 697 N N 2.469 121.266 118.700 0.161 0.000 2.392 697 N HA 0.590 5.332 4.740 0.004 0.000 0.283 697 N C -1.740 173.859 175.510 0.148 0.000 1.003 697 N CA -0.399 52.673 53.050 0.036 0.000 0.892 697 N CB 1.471 39.998 38.487 0.066 0.000 1.193 697 N HN 0.510 nan 8.380 nan 0.000 0.487 698 Y N -0.226 120.106 120.300 0.055 0.000 2.689 698 Y HA 0.449 5.001 4.550 0.004 0.000 0.333 698 Y C -1.344 174.574 175.900 0.030 0.000 1.208 698 Y CA -1.350 56.777 58.100 0.045 0.000 1.055 698 Y CB 0.790 39.287 38.460 0.062 0.000 1.304 698 Y HN 0.211 nan 8.280 nan 0.000 0.455 699 R N 2.170 122.800 120.500 0.216 0.000 2.215 699 R HA 0.593 4.935 4.340 0.004 0.000 0.336 699 R C -1.207 175.173 176.300 0.133 0.000 0.996 699 R CA -0.512 55.651 56.100 0.104 0.000 0.847 699 R CB 0.873 31.214 30.300 0.068 0.000 1.127 699 R HN 0.589 nan 8.270 nan 0.000 0.465 700 L N 2.158 123.433 121.223 0.086 0.000 2.360 700 L HA 0.511 4.854 4.340 0.004 0.000 0.271 700 L C 0.632 177.517 176.870 0.025 0.000 1.057 700 L CA -0.802 54.082 54.840 0.075 0.000 0.803 700 L CB 1.760 43.859 42.059 0.068 0.000 1.207 700 L HN 0.610 nan 8.230 nan 0.000 0.445 701 T N -0.841 113.735 114.554 0.036 0.000 2.888 701 T HA 0.580 4.933 4.350 0.004 0.000 0.284 701 T C -2.625 172.113 174.700 0.063 0.000 1.017 701 T CA -2.234 59.875 62.100 0.015 0.000 1.022 701 T CB 1.642 70.518 68.868 0.013 0.000 1.013 701 T HN 0.225 nan 8.240 nan 0.000 0.465 702 P HA 0.358 nan 4.420 nan 0.000 0.270 702 P C -0.546 176.660 177.300 -0.158 0.000 1.223 702 P CA -0.258 62.784 63.100 -0.096 0.000 0.785 702 P CB 0.525 32.148 31.700 -0.130 0.000 0.923 703 S N 0.046 115.597 115.700 -0.248 0.000 2.596 703 S HA 0.636 5.108 4.470 0.004 0.000 0.270 703 S C -1.308 173.038 174.600 -0.422 0.000 1.155 703 S CA -0.844 57.196 58.200 -0.268 0.000 0.827 703 S CB 0.594 63.719 63.200 -0.125 0.000 1.130 703 S HN 0.118 nan 8.310 nan 0.000 0.467 704 F N 1.482 121.341 119.950 -0.151 0.000 2.404 704 F HA 0.602 5.132 4.527 0.004 0.000 0.345 704 F C 0.967 176.627 175.800 -0.233 0.000 1.110 704 F CA -0.155 57.735 58.000 -0.182 0.000 1.130 704 F CB 1.194 40.048 39.000 -0.243 0.000 1.129 704 F HN 0.499 nan 8.300 nan 0.000 0.500 705 E N 2.128 122.309 120.200 -0.032 0.000 2.336 705 E HA 0.279 4.632 4.350 0.004 0.000 0.267 705 E C -1.234 175.233 176.600 -0.221 0.000 0.906 705 E CA -0.932 55.381 56.400 -0.144 0.000 0.781 705 E CB 1.930 31.609 29.700 -0.036 0.000 1.261 705 E HN 0.420 nan 8.360 nan 0.000 0.436 706 Y N 0.832 121.146 120.300 0.023 0.000 2.314 706 Y HA 0.169 4.721 4.550 0.004 0.000 0.334 706 Y C 0.976 176.869 175.900 -0.011 0.000 1.266 706 Y CA 0.014 58.116 58.100 0.004 0.000 1.391 706 Y CB 0.775 39.225 38.460 -0.017 0.000 1.306 706 Y HN 0.247 nan 8.280 nan 0.000 0.558 707 Q N 0.671 120.553 119.800 0.136 0.000 2.418 707 Q HA 0.586 4.928 4.340 0.004 0.000 0.282 707 Q C -3.053 172.923 176.000 -0.041 0.000 1.044 707 Q CA -2.446 53.373 55.803 0.027 0.000 0.813 707 Q CB 1.703 30.438 28.738 -0.004 0.000 1.428 707 Q HN 0.289 nan 8.270 nan 0.000 0.402 708 P HA 0.097 nan 4.420 nan 0.000 0.271 708 P C -0.810 176.282 177.300 -0.346 0.000 1.233 708 P CA -0.200 62.785 63.100 -0.191 0.000 0.789 708 P CB 0.374 31.967 31.700 -0.179 0.000 0.951 709 D N 1.848 121.916 120.400 -0.552 0.000 2.425 709 D HA 0.014 4.657 4.640 0.004 0.000 0.247 709 D C -1.371 174.243 176.300 -1.143 0.000 1.147 709 D CA -0.893 52.470 54.000 -1.061 0.000 0.879 709 D CB 0.377 40.142 40.800 -1.724 0.000 1.179 709 D HN 0.198 nan 8.370 nan 0.000 0.456 710 P HA -0.136 nan 4.420 nan 0.000 0.218 710 P C 1.351 178.086 177.300 -0.942 0.000 1.148 710 P CA 1.086 63.579 63.100 -1.011 0.000 0.822 710 P CB -0.125 30.670 31.700 -1.509 0.000 0.784 711 W N -0.527 120.250 121.300 -0.872 0.000 2.525 711 W HA 0.055 4.717 4.660 0.004 0.000 0.259 711 W C 1.244 177.758 176.519 -0.009 0.000 1.253 711 W CA 0.340 57.498 57.345 -0.313 0.000 1.262 711 W CB -2.012 27.450 29.460 0.002 0.000 1.122 711 W HN -0.155 nan 8.180 nan 0.000 0.607 712 N N 0.399 118.885 118.700 -0.357 0.000 2.446 712 N HA -0.054 4.689 4.740 0.004 0.000 0.179 712 N C 1.502 176.969 175.510 -0.072 0.000 1.054 712 N CA 2.046 55.009 53.050 -0.146 0.000 0.905 712 N CB -0.200 38.129 38.487 -0.265 0.000 0.973 712 N HN 0.508 nan 8.380 nan 0.000 0.448 713 T N -4.148 110.339 114.554 -0.111 0.000 2.958 713 T HA 0.069 4.422 4.350 0.004 0.000 0.256 713 T C 0.514 175.201 174.700 -0.021 0.000 0.983 713 T CA -0.254 61.805 62.100 -0.068 0.000 0.924 713 T CB -0.119 68.681 68.868 -0.113 0.000 1.136 713 T HN 0.069 nan 8.240 nan 0.000 0.506 714 H N 1.693 120.706 119.070 -0.094 0.000 2.886 714 H HA 0.456 5.015 4.556 0.004 0.000 0.329 714 H C -0.494 174.795 175.328 -0.065 0.000 1.044 714 H CA -0.036 55.943 56.048 -0.114 0.000 1.456 714 H CB 0.581 30.252 29.762 -0.152 0.000 1.464 714 H HN 0.042 nan 8.280 nan 0.000 0.573 715 V N 7.268 126.748 119.914 -0.723 0.000 2.389 715 V HA 0.000 4.123 4.120 0.004 0.000 0.264 715 V C -0.218 175.493 176.094 -0.640 0.000 1.049 715 V CA -0.336 61.696 62.300 -0.447 0.000 0.932 715 V CB -0.512 31.132 31.823 -0.299 0.000 1.011 715 V HN 0.734 nan 8.190 nan 0.000 0.475 716 W N 5.046 126.266 121.300 -0.133 0.000 2.190 716 W HA 0.319 4.981 4.660 0.004 0.000 0.330 716 W C 1.274 177.799 176.519 0.010 0.000 1.299 716 W CA -0.298 57.083 57.345 0.060 0.000 1.215 716 W CB 0.775 30.317 29.460 0.137 0.000 1.147 716 W HN 0.496 nan 8.180 nan 0.000 0.563 717 K N 2.095 122.662 120.400 0.279 0.000 2.344 717 K HA 0.395 4.717 4.320 0.004 0.000 0.200 717 K C 0.814 177.512 176.600 0.164 0.000 1.132 717 K CA 0.494 56.872 56.287 0.152 0.000 0.935 717 K CB 0.402 32.949 32.500 0.077 0.000 1.089 717 K HN 0.700 nan 8.250 nan 0.000 0.496 718 G N 0.000 108.934 108.800 0.223 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 718 G CA 0.000 45.192 45.100 0.153 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925