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 3eeo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER IYSTRGIAIT DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNFKPY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.256 176.300 -0.073 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.103 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 2 I N 1.482 121.990 120.570 -0.104 0.000 2.750 2 I HA 0.420 4.589 4.170 -0.001 0.000 0.308 2 I C -0.080 176.004 176.117 -0.055 0.000 1.016 2 I CA -0.723 60.532 61.300 -0.074 0.000 1.098 2 I CB 2.123 40.055 38.000 -0.113 0.000 1.279 2 I HN 0.724 nan 8.210 nan 0.000 0.454 3 E N 5.011 125.194 120.200 -0.028 0.000 2.360 3 E HA 0.276 4.626 4.350 -0.001 0.000 0.269 3 E C -0.684 175.913 176.600 -0.004 0.000 1.022 3 E CA -0.160 56.233 56.400 -0.010 0.000 0.887 3 E CB 1.115 30.814 29.700 -0.002 0.000 0.990 3 E HN 0.222 nan 8.360 nan 0.000 0.426 4 I N 3.459 124.043 120.570 0.024 0.000 2.382 4 I HA 0.149 4.319 4.170 -0.001 0.000 0.285 4 I C 1.329 177.498 176.117 0.086 0.000 1.007 4 I CA -0.396 60.944 61.300 0.067 0.000 1.142 4 I CB 1.237 39.307 38.000 0.117 0.000 1.289 4 I HN 0.325 nan 8.210 nan 0.000 0.453 5 K N 2.129 122.581 120.400 0.087 0.000 2.044 5 K HA -0.074 4.246 4.320 -0.001 0.000 0.204 5 K C 0.267 176.931 176.600 0.106 0.000 1.049 5 K CA 0.993 57.328 56.287 0.079 0.000 0.945 5 K CB 0.182 32.715 32.500 0.056 0.000 0.724 5 K HN 0.454 nan 8.250 nan 0.000 0.440 6 D N 1.626 122.129 120.400 0.171 0.000 2.380 6 D HA 0.031 4.671 4.640 -0.001 0.000 0.230 6 D C -0.757 175.616 176.300 0.122 0.000 1.154 6 D CA -0.183 53.909 54.000 0.153 0.000 0.859 6 D CB 0.644 41.563 40.800 0.199 0.000 1.045 6 D HN -0.247 nan 8.370 nan 0.000 0.495 7 K N 4.382 124.819 120.400 0.063 0.000 2.155 7 K HA 0.063 4.382 4.320 -0.001 0.000 0.240 7 K C 1.109 177.699 176.600 -0.016 0.000 1.193 7 K CA -0.228 56.084 56.287 0.041 0.000 1.104 7 K CB 0.530 33.060 32.500 0.050 0.000 1.558 7 K HN 0.487 nan 8.250 nan 0.000 0.313 8 Q N 0.421 120.155 119.800 -0.111 0.000 2.248 8 Q HA -0.111 4.229 4.340 -0.001 0.000 0.208 8 Q C 1.122 177.074 176.000 -0.080 0.000 0.984 8 Q CA 1.172 56.864 55.803 -0.185 0.000 0.875 8 Q CB 0.089 28.562 28.738 -0.442 0.000 0.910 8 Q HN 0.491 nan 8.270 nan 0.000 0.433 9 L N 0.690 121.898 121.223 -0.025 0.000 2.741 9 L HA 0.142 4.481 4.340 -0.001 0.000 0.237 9 L C 0.279 177.182 176.870 0.055 0.000 1.178 9 L CA -0.301 54.554 54.840 0.025 0.000 0.973 9 L CB 0.159 42.244 42.059 0.044 0.000 1.255 9 L HN -0.118 nan 8.230 nan 0.000 0.498 10 T N 0.616 115.194 114.554 0.040 0.000 2.928 10 T HA 0.253 4.603 4.350 -0.001 0.000 0.305 10 T C 1.285 176.017 174.700 0.053 0.000 1.035 10 T CA 1.113 63.245 62.100 0.052 0.000 1.145 10 T CB 1.062 69.954 68.868 0.040 0.000 0.963 10 T HN 0.611 nan 8.240 nan 0.000 0.545 11 G N 2.172 111.009 108.800 0.062 0.000 2.199 11 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.254 11 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.254 11 G C 0.071 175.014 174.900 0.071 0.000 0.982 11 G CA -0.204 44.930 45.100 0.057 0.000 0.632 11 G HN 0.654 nan 8.290 nan 0.000 0.529 12 L N 0.158 121.440 121.223 0.097 0.000 2.343 12 L HA 0.728 5.067 4.340 -0.001 0.000 0.275 12 L C 0.807 177.782 176.870 0.175 0.000 1.056 12 L CA -0.985 53.932 54.840 0.127 0.000 0.804 12 L CB 1.309 43.449 42.059 0.135 0.000 1.203 12 L HN 0.082 nan 8.230 nan 0.000 0.440 13 R N 1.920 122.526 120.500 0.176 0.000 2.589 13 R HA 0.647 4.987 4.340 -0.001 0.000 0.293 13 R C -1.123 175.338 176.300 0.268 0.000 0.963 13 R CA -0.488 55.708 56.100 0.160 0.000 0.905 13 R CB 1.846 32.207 30.300 0.101 0.000 1.144 13 R HN 0.459 nan 8.270 nan 0.000 0.459 14 F N 0.982 120.989 119.950 0.095 0.000 2.603 14 F HA 0.679 5.205 4.527 -0.001 0.000 0.317 14 F C -0.673 175.118 175.800 -0.014 0.000 1.066 14 F CA -1.700 56.344 58.000 0.074 0.000 0.941 14 F CB 1.024 40.073 39.000 0.081 0.000 1.291 14 F HN 0.434 nan 8.300 nan 0.000 0.472 15 I N 0.075 120.620 120.570 -0.042 0.000 2.525 15 I HA 0.597 4.767 4.170 -0.001 0.000 0.301 15 I C -1.280 174.844 176.117 0.011 0.000 0.992 15 I CA -0.504 60.702 61.300 -0.156 0.000 1.162 15 I CB 1.919 39.716 38.000 -0.337 0.000 1.332 15 I HN 0.634 nan 8.210 nan 0.000 0.458 16 D N 6.680 127.047 120.400 -0.054 0.000 2.479 16 D HA 0.421 5.061 4.640 -0.001 0.000 0.247 16 D C -0.593 175.603 176.300 -0.173 0.000 1.119 16 D CA -0.242 53.747 54.000 -0.019 0.000 0.922 16 D CB 0.545 41.383 40.800 0.062 0.000 1.014 16 D HN 0.545 nan 8.370 nan 0.000 0.510 17 L N 2.593 123.702 121.223 -0.190 0.000 2.399 17 L HA 0.340 4.680 4.340 -0.001 0.000 0.266 17 L C 0.465 177.226 176.870 -0.181 0.000 1.114 17 L CA -0.958 53.683 54.840 -0.331 0.000 0.804 17 L CB 0.356 42.194 42.059 -0.370 0.000 1.146 17 L HN 0.344 nan 8.230 nan 0.000 0.451 18 F N 0.245 120.130 119.950 -0.108 0.000 3.004 18 F HA -0.290 4.237 4.527 -0.001 0.000 0.264 18 F C 1.471 177.266 175.800 -0.008 0.000 0.979 18 F CA 0.537 58.505 58.000 -0.053 0.000 0.896 18 F CB -1.835 37.160 39.000 -0.008 0.000 0.813 18 F HN 0.602 nan 8.300 nan 0.000 0.804 19 A N 0.336 123.158 122.820 0.003 0.000 1.972 19 A HA 0.242 4.562 4.320 -0.001 0.000 0.219 19 A C 2.504 180.218 177.584 0.215 0.000 1.169 19 A CA 1.929 53.999 52.037 0.055 0.000 0.635 19 A CB -1.009 17.854 19.000 -0.230 0.000 0.810 19 A HN 1.808 nan 8.150 nan 0.000 0.446 20 G N -0.586 108.321 108.800 0.178 0.000 2.672 20 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.324 20 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.324 20 G C 0.892 175.989 174.900 0.328 0.000 1.286 20 G CA 0.734 45.961 45.100 0.211 0.000 1.004 20 G HN 0.751 nan 8.290 nan 0.000 0.548 21 L N 2.149 123.536 121.223 0.274 0.000 2.465 21 L HA 0.320 4.659 4.340 -0.001 0.000 0.224 21 L C 2.330 179.572 176.870 0.621 0.000 1.145 21 L CA 1.090 56.141 54.840 0.351 0.000 0.834 21 L CB -0.509 41.506 42.059 -0.072 0.000 0.944 21 L HN 1.898 nan 8.230 nan 0.000 0.451 22 G N -0.734 108.416 108.800 0.584 0.000 2.130 22 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 22 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 22 G C 0.883 176.013 174.900 0.383 0.000 0.999 22 G CA 0.099 45.499 45.100 0.500 0.000 0.686 22 G HN 0.418 nan 8.290 nan 0.000 0.515 23 G N 0.093 109.092 108.800 0.332 0.000 2.469 23 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.219 23 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.219 23 G C 1.463 176.334 174.900 -0.047 0.000 1.150 23 G CA 1.585 46.717 45.100 0.052 0.000 0.763 23 G HN 0.511 nan 8.290 nan 0.000 0.561 24 F N 0.424 120.368 119.950 -0.010 0.000 2.171 24 F HA 0.056 4.583 4.527 -0.001 0.000 0.300 24 F C 2.785 178.521 175.800 -0.107 0.000 1.090 24 F CA 1.411 59.347 58.000 -0.108 0.000 1.293 24 F CB -0.129 38.793 39.000 -0.129 0.000 1.013 24 F HN -0.002 nan 8.300 nan 0.000 0.486 25 R N 0.662 121.310 120.500 0.246 0.000 2.083 25 R HA -0.178 4.161 4.340 -0.001 0.000 0.237 25 R C 2.181 178.584 176.300 0.173 0.000 1.137 25 R CA 1.504 57.757 56.100 0.254 0.000 0.951 25 R CB -0.587 29.699 30.300 -0.023 0.000 0.851 25 R HN 0.324 nan 8.270 nan 0.000 0.434 26 L N 0.081 121.406 121.223 0.169 0.000 2.017 26 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 26 L C 2.764 179.645 176.870 0.017 0.000 1.073 26 L CA 1.347 56.273 54.840 0.143 0.000 0.745 26 L CB -0.681 41.421 42.059 0.071 0.000 0.894 26 L HN 0.296 nan 8.230 nan 0.000 0.432 27 A N 0.354 123.129 122.820 -0.075 0.000 1.859 27 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 27 A C 2.220 179.758 177.584 -0.076 0.000 1.198 27 A CA 1.652 53.625 52.037 -0.107 0.000 0.629 27 A CB -0.806 18.087 19.000 -0.179 0.000 0.830 27 A HN 0.321 nan 8.150 nan 0.000 0.446 28 L N -0.823 120.300 121.223 -0.167 0.000 2.056 28 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 28 L C 2.559 179.389 176.870 -0.066 0.000 1.078 28 L CA 1.845 56.532 54.840 -0.257 0.000 0.749 28 L CB -1.240 40.269 42.059 -0.916 0.000 0.901 28 L HN 0.549 nan 8.230 nan 0.000 0.433 29 E N 0.220 120.456 120.200 0.060 0.000 2.118 29 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 29 E C 2.246 178.914 176.600 0.114 0.000 0.992 29 E CA 1.609 58.119 56.400 0.184 0.000 0.804 29 E CB -0.029 29.818 29.700 0.245 0.000 0.741 29 E HN 0.508 nan 8.360 nan 0.000 0.458 30 S N 0.078 115.822 115.700 0.073 0.000 2.419 30 S HA -0.144 4.326 4.470 -0.001 0.000 0.233 30 S C 1.941 176.581 174.600 0.066 0.000 1.016 30 S CA 0.982 59.216 58.200 0.057 0.000 0.974 30 S CB -0.354 62.859 63.200 0.022 0.000 0.786 30 S HN 0.285 nan 8.310 nan 0.000 0.492 31 C N 1.438 120.777 119.300 0.064 0.000 2.613 31 C HA 0.631 5.091 4.460 -0.001 0.000 0.273 31 C C 1.986 177.015 174.990 0.065 0.000 1.304 31 C CA -0.248 58.814 59.018 0.073 0.000 1.702 31 C CB -1.308 26.468 27.740 0.060 0.000 1.792 31 C HN 0.907 nan 8.230 nan 0.000 0.588 32 G N 0.347 109.197 108.800 0.083 0.000 2.176 32 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.232 32 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.232 32 G C 0.140 175.116 174.900 0.126 0.000 0.986 32 G CA 0.145 45.301 45.100 0.093 0.000 0.643 32 G HN 0.854 nan 8.290 nan 0.000 0.522 33 A N -0.129 122.791 122.820 0.168 0.000 2.304 33 A HA 0.711 5.030 4.320 -0.001 0.000 0.271 33 A C 0.337 178.152 177.584 0.384 0.000 1.091 33 A CA 0.457 52.658 52.037 0.273 0.000 0.812 33 A CB 0.703 19.884 19.000 0.302 0.000 1.056 33 A HN 0.684 nan 8.150 nan 0.000 0.489 34 E N 0.787 121.173 120.200 0.311 0.000 2.158 34 E HA 0.359 4.709 4.350 -0.001 0.000 0.271 34 E C -0.981 175.484 176.600 -0.226 0.000 0.911 34 E CA -0.627 55.842 56.400 0.115 0.000 0.767 34 E CB 1.229 30.962 29.700 0.055 0.000 1.120 34 E HN 0.722 nan 8.360 nan 0.000 0.405 35 C N 4.861 123.825 119.300 -0.559 0.000 2.632 35 C HA 0.233 4.692 4.460 -0.001 0.000 0.415 35 C C 1.399 176.129 174.990 -0.434 0.000 1.332 35 C CA -0.052 58.344 59.018 -1.037 0.000 1.874 35 C CB -0.595 26.638 27.740 -0.845 0.000 2.596 35 C HN 0.687 nan 8.230 nan 0.000 0.590 36 V N 3.353 123.054 119.914 -0.356 0.000 3.432 36 V HA 0.407 4.527 4.120 -0.001 0.000 0.298 36 V C -0.254 175.834 176.094 -0.010 0.000 1.464 36 V CA -0.025 62.200 62.300 -0.126 0.000 1.046 36 V CB -0.871 30.918 31.823 -0.056 0.000 0.887 36 V HN 0.853 nan 8.190 nan 0.000 0.441 37 Y N 0.831 120.980 120.300 -0.251 0.000 2.565 37 Y HA 0.657 5.207 4.550 -0.001 0.000 0.330 37 Y C -0.974 174.787 175.900 -0.230 0.000 1.150 37 Y CA -0.106 57.869 58.100 -0.208 0.000 1.055 37 Y CB 1.775 40.114 38.460 -0.202 0.000 1.337 37 Y HN 0.242 nan 8.280 nan 0.000 0.457 38 S N 5.201 120.363 115.700 -0.897 0.000 2.549 38 S HA 0.629 5.099 4.470 -0.001 0.000 0.280 38 S C -1.922 172.048 174.600 -1.051 0.000 1.109 38 S CA -0.874 56.861 58.200 -0.775 0.000 0.905 38 S CB 2.231 65.092 63.200 -0.565 0.000 1.081 38 S HN 0.788 nan 8.310 nan 0.000 0.477 39 N N 0.816 119.073 118.700 -0.738 0.000 2.310 39 N HA 0.524 5.264 4.740 -0.001 0.000 0.292 39 N C -1.955 173.297 175.510 -0.430 0.000 1.049 39 N CA -0.097 52.609 53.050 -0.573 0.000 0.849 39 N CB 2.290 40.506 38.487 -0.451 0.000 1.532 39 N HN 0.883 nan 8.380 nan 0.000 0.479 40 E N 3.181 123.206 120.200 -0.291 0.000 2.481 40 E HA 0.196 4.546 4.350 -0.001 0.000 0.301 40 E C -0.468 176.171 176.600 0.066 0.000 0.948 40 E CA -0.639 55.693 56.400 -0.112 0.000 0.804 40 E CB 0.003 29.619 29.700 -0.140 0.000 1.265 40 E HN 0.525 nan 8.360 nan 0.000 0.406 41 W N 4.600 125.864 121.300 -0.060 0.000 3.211 41 W HA 0.385 5.044 4.660 -0.000 0.000 0.292 41 W C -0.167 176.338 176.519 -0.023 0.000 1.268 41 W CA -0.060 57.262 57.345 -0.038 0.000 1.702 41 W CB -0.270 29.186 29.460 -0.007 0.000 1.092 41 W HN 0.487 nan 8.180 nan 0.000 0.643 42 D N 2.849 123.406 120.400 0.260 0.000 2.312 42 D HA -0.020 4.619 4.640 -0.001 0.000 0.252 42 D C 1.338 177.616 176.300 -0.035 0.000 1.150 42 D CA 0.136 54.155 54.000 0.031 0.000 0.870 42 D CB 1.658 42.541 40.800 0.139 0.000 1.153 42 D HN 0.060 nan 8.370 nan 0.000 0.457 43 K N 3.587 123.871 120.400 -0.192 0.000 2.044 43 K HA -0.255 4.065 4.320 -0.001 0.000 0.210 43 K C 1.120 177.566 176.600 -0.257 0.000 1.049 43 K CA 1.562 57.665 56.287 -0.306 0.000 0.927 43 K CB -0.131 32.028 32.500 -0.569 0.000 0.713 43 K HN 0.526 nan 8.250 nan 0.000 0.443 44 Y N 0.161 120.442 120.300 -0.032 0.000 2.337 44 Y HA 0.054 4.604 4.550 -0.001 0.000 0.293 44 Y C 2.470 178.349 175.900 -0.034 0.000 1.123 44 Y CA 0.731 58.781 58.100 -0.082 0.000 1.201 44 Y CB -0.522 37.738 38.460 -0.334 0.000 1.011 44 Y HN 0.190 nan 8.280 nan 0.000 0.545 45 A N 0.341 123.237 122.820 0.126 0.000 1.902 45 A HA -0.273 4.047 4.320 -0.001 0.000 0.217 45 A C 2.108 179.806 177.584 0.191 0.000 1.181 45 A CA 1.863 53.986 52.037 0.145 0.000 0.623 45 A CB -0.772 18.308 19.000 0.133 0.000 0.818 45 A HN 0.518 nan 8.150 nan 0.000 0.443 46 Q N -0.470 119.402 119.800 0.119 0.000 2.112 46 Q HA -0.248 4.092 4.340 -0.001 0.000 0.206 46 Q C 2.024 178.127 176.000 0.170 0.000 0.987 46 Q CA 1.907 57.773 55.803 0.104 0.000 0.858 46 Q CB -0.245 28.507 28.738 0.024 0.000 0.905 46 Q HN 0.794 nan 8.270 nan 0.000 0.420 47 E N -0.073 120.230 120.200 0.173 0.000 2.038 47 E HA -0.195 4.155 4.350 -0.001 0.000 0.195 47 E C 2.181 178.907 176.600 0.210 0.000 1.000 47 E CA 1.800 58.316 56.400 0.193 0.000 0.803 47 E CB -0.225 29.638 29.700 0.271 0.000 0.750 47 E HN 0.373 nan 8.360 nan 0.000 0.448 48 V N -0.890 119.210 119.914 0.309 0.000 2.427 48 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 48 V C 2.130 178.348 176.094 0.205 0.000 1.051 48 V CA 1.615 64.053 62.300 0.230 0.000 1.048 48 V CB -0.990 30.996 31.823 0.272 0.000 0.666 48 V HN 0.214 nan 8.190 nan 0.000 0.456 49 Y N 1.558 121.975 120.300 0.194 0.000 2.145 49 Y HA -0.160 4.390 4.550 -0.001 0.000 0.286 49 Y C 2.794 178.831 175.900 0.229 0.000 1.145 49 Y CA 2.373 60.654 58.100 0.301 0.000 1.148 49 Y CB -0.081 38.530 38.460 0.252 0.000 0.981 49 Y HN 0.386 nan 8.280 nan 0.000 0.507 50 E N -0.179 120.227 120.200 0.343 0.000 2.058 50 E HA -0.266 4.084 4.350 -0.001 0.000 0.194 50 E C 2.165 178.791 176.600 0.043 0.000 0.997 50 E CA 1.796 58.313 56.400 0.195 0.000 0.801 50 E CB -0.228 29.555 29.700 0.138 0.000 0.746 50 E HN 0.505 nan 8.360 nan 0.000 0.450 51 M N 0.390 119.984 119.600 -0.010 0.000 2.144 51 M HA -0.203 4.277 4.480 -0.001 0.000 0.260 51 M C 1.799 177.957 176.300 -0.236 0.000 1.067 51 M CA 1.318 56.551 55.300 -0.113 0.000 1.095 51 M CB -0.234 32.285 32.600 -0.134 0.000 1.365 51 M HN 0.161 nan 8.290 nan 0.000 0.406 52 N N -1.057 117.424 118.700 -0.366 0.000 2.402 52 N HA 0.052 4.792 4.740 -0.001 0.000 0.174 52 N C 1.012 176.011 175.510 -0.852 0.000 1.027 52 N CA 1.062 53.670 53.050 -0.737 0.000 0.891 52 N CB 0.355 38.143 38.487 -1.165 0.000 1.016 52 N HN 0.293 nan 8.380 nan 0.000 0.439 53 F N -0.603 119.219 119.950 -0.215 0.000 2.746 53 F HA 0.349 4.876 4.527 -0.001 0.000 0.313 53 F C 1.602 177.365 175.800 -0.061 0.000 1.095 53 F CA 0.141 58.038 58.000 -0.172 0.000 1.224 53 F CB 0.479 39.275 39.000 -0.340 0.000 1.060 53 F HN -0.020 nan 8.300 nan 0.000 0.584 54 G N 1.000 109.854 108.800 0.091 0.000 2.157 54 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.248 54 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.248 54 G C 0.035 175.001 174.900 0.110 0.000 0.979 54 G CA 0.287 45.433 45.100 0.076 0.000 0.650 54 G HN 0.465 nan 8.290 nan 0.000 0.529 55 E N -0.549 119.761 120.200 0.184 0.000 2.356 55 E HA 0.597 4.947 4.350 -0.001 0.000 0.275 55 E C -0.827 175.888 176.600 0.193 0.000 0.904 55 E CA -1.197 55.298 56.400 0.158 0.000 0.757 55 E CB 1.534 31.320 29.700 0.143 0.000 1.232 55 E HN 0.143 nan 8.360 nan 0.000 0.442 56 K N 3.403 123.856 120.400 0.088 0.000 2.276 56 K HA 0.326 4.645 4.320 -0.001 0.000 0.285 56 K C -2.289 174.267 176.600 -0.073 0.000 1.062 56 K CA -1.764 54.546 56.287 0.039 0.000 0.918 56 K CB 0.677 33.185 32.500 0.015 0.000 1.055 56 K HN 0.300 nan 8.250 nan 0.000 0.477 57 P HA -0.054 nan 4.420 nan 0.000 0.270 57 P C -0.802 176.353 177.300 -0.242 0.000 1.223 57 P CA -0.209 62.670 63.100 -0.369 0.000 0.785 57 P CB 0.569 31.942 31.700 -0.544 0.000 0.923 58 E N 0.336 120.362 120.200 -0.290 0.000 2.408 58 E HA 0.314 4.664 4.350 -0.001 0.000 0.259 58 E C 0.580 177.115 176.600 -0.110 0.000 1.110 58 E CA -0.386 55.927 56.400 -0.145 0.000 0.929 58 E CB 0.263 29.922 29.700 -0.067 0.000 0.971 58 E HN 0.544 nan 8.360 nan 0.000 0.438 59 G N 1.535 110.325 108.800 -0.017 0.000 2.531 59 G HA2 0.025 3.985 3.960 -0.001 0.000 0.281 59 G HA3 0.025 3.985 3.960 -0.001 0.000 0.281 59 G C -0.586 174.353 174.900 0.065 0.000 1.382 59 G CA -0.407 44.733 45.100 0.066 0.000 1.045 59 G HN 0.731 nan 8.290 nan 0.000 0.533 60 D N -0.723 119.796 120.400 0.197 0.000 6.725 60 D HA -0.164 4.475 4.640 -0.001 0.000 0.164 60 D C 1.384 177.646 176.300 -0.064 0.000 1.245 60 D CA 0.057 54.118 54.000 0.101 0.000 0.790 60 D CB -0.062 40.916 40.800 0.296 0.000 1.490 60 D HN 0.203 nan 8.370 nan 0.000 0.862 61 I N 3.558 124.002 120.570 -0.209 0.000 2.454 61 I HA -0.232 3.937 4.170 -0.001 0.000 0.254 61 I C 2.392 178.437 176.117 -0.119 0.000 1.156 61 I CA 1.923 63.106 61.300 -0.196 0.000 1.433 61 I CB -0.315 37.463 38.000 -0.370 0.000 1.082 61 I HN 0.631 nan 8.210 nan 0.000 0.432 62 T N -2.151 112.340 114.554 -0.105 0.000 2.962 62 T HA -0.140 4.210 4.350 -0.001 0.000 0.270 62 T C 1.519 176.206 174.700 -0.022 0.000 1.088 62 T CA 1.004 63.075 62.100 -0.049 0.000 1.127 62 T CB -0.249 68.602 68.868 -0.029 0.000 0.883 62 T HN 0.343 nan 8.240 nan 0.000 0.493 63 Q N 0.524 120.317 119.800 -0.012 0.000 2.247 63 Q HA 0.374 4.714 4.340 -0.001 0.000 0.204 63 Q C -0.017 175.978 176.000 -0.009 0.000 0.872 63 Q CA -0.032 55.773 55.803 0.004 0.000 0.951 63 Q CB 0.700 29.457 28.738 0.033 0.000 1.099 63 Q HN 0.430 nan 8.270 nan 0.000 0.501 64 V N 2.869 122.767 119.914 -0.028 0.000 2.432 64 V HA 0.145 4.264 4.120 -0.001 0.000 0.275 64 V C 0.413 176.474 176.094 -0.055 0.000 1.043 64 V CA -0.830 61.448 62.300 -0.036 0.000 0.925 64 V CB 1.230 33.031 31.823 -0.037 0.000 0.985 64 V HN 0.183 nan 8.190 nan 0.000 0.466 65 N N 4.638 123.306 118.700 -0.053 0.000 2.431 65 N HA 0.010 4.750 4.740 -0.001 0.000 0.265 65 N C 1.404 176.861 175.510 -0.088 0.000 1.184 65 N CA -0.156 52.858 53.050 -0.060 0.000 0.943 65 N CB 1.101 39.559 38.487 -0.048 0.000 1.080 65 N HN 0.807 nan 8.380 nan 0.000 0.477 66 E N 4.148 124.295 120.200 -0.088 0.000 2.333 66 E HA -0.212 4.138 4.350 -0.001 0.000 0.198 66 E C 0.405 176.944 176.600 -0.101 0.000 1.007 66 E CA 1.198 57.535 56.400 -0.105 0.000 0.845 66 E CB -0.076 29.573 29.700 -0.086 0.000 0.766 66 E HN 0.593 nan 8.360 nan 0.000 0.507 67 K N 0.650 121.002 120.400 -0.081 0.000 2.283 67 K HA -0.063 4.257 4.320 -0.001 0.000 0.202 67 K C 2.189 178.736 176.600 -0.087 0.000 1.048 67 K CA 1.678 57.922 56.287 -0.072 0.000 0.948 67 K CB -0.137 32.331 32.500 -0.053 0.000 0.742 67 K HN 0.365 nan 8.250 nan 0.000 0.458 68 T N -1.278 113.210 114.554 -0.110 0.000 3.081 68 T HA 0.134 4.483 4.350 -0.001 0.000 0.255 68 T C 0.798 175.373 174.700 -0.209 0.000 1.113 68 T CA -0.141 61.885 62.100 -0.124 0.000 1.082 68 T CB -0.195 68.614 68.868 -0.098 0.000 0.939 68 T HN -0.044 nan 8.240 nan 0.000 0.506 69 I N 3.317 123.719 120.570 -0.279 0.000 2.533 69 I HA 0.223 4.393 4.170 -0.001 0.000 0.284 69 I C -2.176 173.805 176.117 -0.227 0.000 1.109 69 I CA -2.414 58.620 61.300 -0.442 0.000 1.412 69 I CB 0.710 38.439 38.000 -0.451 0.000 1.396 69 I HN 0.041 nan 8.210 nan 0.000 0.543 70 P HA -0.002 nan 4.420 nan 0.000 0.268 70 P C -0.894 176.446 177.300 0.067 0.000 1.208 70 P CA -0.195 62.872 63.100 -0.055 0.000 0.777 70 P CB 0.369 32.052 31.700 -0.028 0.000 0.875 71 D N 2.146 122.569 120.400 0.039 0.000 2.472 71 D HA 0.057 4.697 4.640 -0.001 0.000 0.237 71 D C 0.416 176.783 176.300 0.111 0.000 1.141 71 D CA 1.194 55.209 54.000 0.025 0.000 0.875 71 D CB 0.012 40.803 40.800 -0.015 0.000 1.192 71 D HN 0.557 nan 8.370 nan 0.000 0.450 72 H N -1.073 117.995 119.070 -0.004 0.000 3.042 72 H HA 0.248 4.804 4.556 -0.000 0.000 0.346 72 H C -0.667 174.692 175.328 0.052 0.000 1.294 72 H CA -0.654 55.409 56.048 0.025 0.000 1.141 72 H CB 1.147 30.924 29.762 0.025 0.000 1.872 72 H HN 0.168 nan 8.280 nan 0.000 0.541 73 D N 0.983 121.479 120.400 0.161 0.000 2.277 73 D HA 0.208 4.847 4.640 -0.001 0.000 0.209 73 D C 0.540 176.952 176.300 0.186 0.000 0.970 73 D CA 0.878 54.950 54.000 0.120 0.000 0.874 73 D CB 1.427 42.303 40.800 0.127 0.000 0.982 73 D HN 0.378 nan 8.370 nan 0.000 0.504 74 I N 1.454 122.210 120.570 0.310 0.000 2.499 74 I HA 0.247 4.417 4.170 -0.001 0.000 0.288 74 I C -0.800 175.525 176.117 0.348 0.000 1.048 74 I CA -0.759 60.712 61.300 0.285 0.000 1.062 74 I CB 3.074 41.211 38.000 0.228 0.000 1.238 74 I HN -0.201 nan 8.210 nan 0.000 0.426 75 L N 6.402 127.777 121.223 0.253 0.000 2.264 75 L HA 0.559 4.898 4.340 -0.001 0.000 0.289 75 L C -0.907 175.968 176.870 0.009 0.000 1.044 75 L CA -0.089 54.817 54.840 0.110 0.000 0.807 75 L CB 0.697 42.828 42.059 0.120 0.000 1.192 75 L HN 0.694 nan 8.230 nan 0.000 0.425 76 C N 4.725 123.954 119.300 -0.118 0.000 2.355 76 C HA 0.895 5.354 4.460 -0.001 0.000 0.332 76 C C 0.250 174.920 174.990 -0.534 0.000 1.255 76 C CA -0.589 58.125 59.018 -0.508 0.000 1.792 76 C CB 0.618 27.918 27.740 -0.733 0.000 2.300 76 C HN 0.908 nan 8.230 nan 0.000 0.515 77 A N 1.884 124.331 122.820 -0.622 0.000 2.550 77 A HA 0.644 4.964 4.320 -0.001 0.000 0.282 77 A C -0.209 177.337 177.584 -0.062 0.000 1.071 77 A CA -0.097 51.856 52.037 -0.139 0.000 0.838 77 A CB 0.225 19.327 19.000 0.171 0.000 1.361 77 A HN 1.183 nan 8.150 nan 0.000 0.408 78 G N 2.567 111.376 108.800 0.015 0.000 2.663 78 G HA2 0.530 4.489 3.960 -0.001 0.000 0.320 78 G HA3 0.530 4.489 3.960 -0.001 0.000 0.320 78 G C -0.064 174.804 174.900 -0.053 0.000 0.937 78 G CA -0.342 44.812 45.100 0.090 0.000 1.332 78 G HN 0.919 nan 8.290 nan 0.000 0.461 79 F N 2.019 121.764 119.950 -0.341 0.000 2.370 79 F HA 0.717 5.243 4.527 -0.001 0.000 0.319 79 F C -2.410 173.167 175.800 -0.371 0.000 1.129 79 F CA -3.946 53.627 58.000 -0.713 0.000 1.109 79 F CB -0.150 38.327 39.000 -0.872 0.000 1.262 79 F HN 0.083 nan 8.300 nan 0.000 0.534 80 P HA 0.032 nan 4.420 nan 0.000 0.266 80 P C 0.203 177.499 177.300 -0.007 0.000 1.195 80 P CA -0.092 62.975 63.100 -0.054 0.000 0.768 80 P CB 0.422 32.143 31.700 0.035 0.000 0.838 81 C N 0.656 119.965 119.300 0.014 0.000 3.183 81 C HA 0.206 4.666 4.460 -0.001 0.000 0.285 81 C C 1.739 176.772 174.990 0.071 0.000 1.313 81 C CA -0.024 59.041 59.018 0.078 0.000 1.711 81 C CB -1.180 26.551 27.740 -0.015 0.000 2.135 81 C HN 0.424 nan 8.230 nan 0.000 0.651 82 Q N 2.703 122.509 119.800 0.010 0.000 2.170 82 Q HA 0.081 4.420 4.340 -0.001 0.000 0.203 82 Q C 2.287 178.192 176.000 -0.159 0.000 0.976 82 Q CA 2.054 57.821 55.803 -0.060 0.000 0.858 82 Q CB -0.394 28.274 28.738 -0.117 0.000 0.907 82 Q HN 0.798 nan 8.270 nan 0.000 0.433 83 A N -0.978 121.658 122.820 -0.307 0.000 2.206 83 A HA 0.044 4.364 4.320 -0.001 0.000 0.211 83 A C 0.866 177.881 177.584 -0.948 0.000 1.158 83 A CA 0.624 52.290 52.037 -0.619 0.000 0.761 83 A CB -0.136 18.383 19.000 -0.802 0.000 0.801 83 A HN 0.356 nan 8.150 nan 0.000 0.473 84 F N -1.520 118.351 119.950 -0.131 0.000 2.778 84 F HA 0.283 4.810 4.527 -0.000 0.000 0.314 84 F C 1.264 177.035 175.800 -0.048 0.000 1.073 84 F CA -0.267 57.625 58.000 -0.179 0.000 1.218 84 F CB -0.263 38.668 39.000 -0.116 0.000 1.037 84 F HN 0.019 nan 8.300 nan 0.000 0.594 85 S N 2.105 117.860 115.700 0.091 0.000 2.558 85 S HA 0.065 4.535 4.470 -0.001 0.000 0.288 85 S C 1.609 176.244 174.600 0.059 0.000 1.318 85 S CA -0.368 57.875 58.200 0.071 0.000 1.056 85 S CB 0.247 63.474 63.200 0.045 0.000 0.853 85 S HN 0.397 nan 8.310 nan 0.000 0.505 86 I N 2.647 123.253 120.570 0.060 0.000 3.083 86 I HA 0.027 4.197 4.170 -0.001 0.000 0.273 86 I C 1.573 177.711 176.117 0.034 0.000 1.297 86 I CA 0.959 62.288 61.300 0.048 0.000 1.452 86 I CB -0.266 37.760 38.000 0.044 0.000 1.078 86 I HN 0.411 nan 8.210 nan 0.000 0.484 87 S N 0.892 116.612 115.700 0.034 0.000 2.527 87 S HA 0.254 4.724 4.470 -0.001 0.000 0.222 87 S C 1.129 175.738 174.600 0.015 0.000 0.985 87 S CA 0.525 58.743 58.200 0.029 0.000 0.921 87 S CB -0.048 63.176 63.200 0.041 0.000 0.772 87 S HN 0.769 nan 8.310 nan 0.000 0.529 88 G N 0.744 109.545 108.800 0.002 0.000 3.122 88 G HA2 0.381 4.340 3.960 -0.001 0.000 0.180 88 G HA3 0.381 4.340 3.960 -0.001 0.000 0.180 88 G C 0.120 175.008 174.900 -0.020 0.000 1.279 88 G CA -0.538 44.549 45.100 -0.022 0.000 0.987 88 G HN 0.144 nan 8.290 nan 0.000 0.589 89 K N -0.126 120.251 120.400 -0.039 0.000 2.400 89 K HA 0.085 4.405 4.320 -0.001 0.000 0.194 89 K C 0.398 176.986 176.600 -0.020 0.000 1.033 89 K CA 0.214 56.483 56.287 -0.030 0.000 1.021 89 K CB 0.235 32.711 32.500 -0.039 0.000 0.808 89 K HN 0.485 nan 8.250 nan 0.000 0.505 90 Q N 0.034 119.816 119.800 -0.031 0.000 2.475 90 Q HA -0.246 4.094 4.340 -0.001 0.000 0.280 90 Q C 0.115 176.160 176.000 0.075 0.000 1.234 90 Q CA 0.648 56.471 55.803 0.033 0.000 0.873 90 Q CB -1.279 27.537 28.738 0.130 0.000 1.256 90 Q HN 0.305 nan 8.270 nan 0.000 0.475 91 K N -0.152 120.212 120.400 -0.059 0.000 2.504 91 K HA 0.018 4.337 4.320 -0.001 0.000 0.195 91 K C 1.491 178.048 176.600 -0.072 0.000 1.036 91 K CA 0.558 56.824 56.287 -0.035 0.000 0.984 91 K CB -0.005 32.466 32.500 -0.048 0.000 0.788 91 K HN 0.552 nan 8.250 nan 0.000 0.488 92 G N 1.855 110.439 108.800 -0.360 0.000 2.672 92 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.324 92 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.324 92 G C 0.585 175.360 174.900 -0.210 0.000 1.286 92 G CA 0.636 45.336 45.100 -0.667 0.000 1.004 92 G HN 0.223 nan 8.290 nan 0.000 0.548 93 F N 2.174 122.236 119.950 0.188 0.000 2.494 93 F HA 0.104 4.630 4.527 -0.001 0.000 0.298 93 F C 2.661 178.540 175.800 0.130 0.000 1.106 93 F CA 1.532 59.677 58.000 0.243 0.000 1.452 93 F CB -0.232 38.971 39.000 0.338 0.000 1.085 93 F HN 0.302 nan 8.300 nan 0.000 0.569 94 E N -0.350 119.976 120.200 0.209 0.000 2.435 94 E HA -0.067 4.282 4.350 -0.001 0.000 0.195 94 E C 0.429 177.074 176.600 0.075 0.000 1.029 94 E CA 0.287 56.761 56.400 0.124 0.000 0.865 94 E CB -0.194 29.554 29.700 0.080 0.000 0.833 94 E HN 0.312 nan 8.360 nan 0.000 0.510 95 D N 0.273 120.699 120.400 0.045 0.000 2.210 95 D HA 0.024 4.663 4.640 -0.001 0.000 0.249 95 D C 1.104 177.445 176.300 0.068 0.000 1.078 95 D CA -0.050 53.956 54.000 0.010 0.000 0.875 95 D CB 1.773 42.516 40.800 -0.094 0.000 1.175 95 D HN -0.167 nan 8.370 nan 0.000 0.440 96 S N 3.592 119.335 115.700 0.071 0.000 2.380 96 S HA -0.236 4.233 4.470 -0.001 0.000 0.229 96 S C 1.470 176.142 174.600 0.120 0.000 1.043 96 S CA 1.406 59.668 58.200 0.104 0.000 1.038 96 S CB 0.040 63.307 63.200 0.111 0.000 0.872 96 S HN 0.526 nan 8.310 nan 0.000 0.456 97 R N 0.257 120.812 120.500 0.092 0.000 2.313 97 R HA 0.259 4.599 4.340 -0.001 0.000 0.199 97 R C 1.955 178.322 176.300 0.111 0.000 0.958 97 R CA 0.657 56.816 56.100 0.098 0.000 1.047 97 R CB -0.392 29.949 30.300 0.069 0.000 0.955 97 R HN 0.423 nan 8.270 nan 0.000 0.481 98 G N -0.172 108.703 108.800 0.125 0.000 3.126 98 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.224 98 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.224 98 G C 0.871 176.131 174.900 0.601 0.000 1.142 98 G CA 0.333 45.568 45.100 0.224 0.000 0.759 98 G HN 0.377 nan 8.290 nan 0.000 0.550 99 T N -1.700 113.112 114.554 0.429 0.000 3.132 99 T HA 0.283 4.632 4.350 -0.001 0.000 0.274 99 T C 1.785 176.657 174.700 0.286 0.000 1.011 99 T CA -0.338 62.042 62.100 0.466 0.000 0.899 99 T CB 0.128 69.223 68.868 0.379 0.000 1.089 99 T HN -0.061 nan 8.240 nan 0.000 0.543 100 L N 0.391 121.731 121.223 0.195 0.000 2.191 100 L HA 0.117 4.457 4.340 -0.001 0.000 0.212 100 L C 2.058 178.838 176.870 -0.150 0.000 1.103 100 L CA 1.314 56.189 54.840 0.057 0.000 0.769 100 L CB -1.535 40.496 42.059 -0.046 0.000 0.908 100 L HN 0.366 nan 8.230 nan 0.000 0.438 101 F N 1.050 120.705 119.950 -0.491 0.000 2.120 101 F HA -0.288 4.239 4.527 -0.001 0.000 0.300 101 F C 2.180 177.586 175.800 -0.657 0.000 1.095 101 F CA 1.531 59.001 58.000 -0.884 0.000 1.249 101 F CB -0.509 37.871 39.000 -1.033 0.000 0.995 101 F HN -0.012 nan 8.300 nan 0.000 0.480 102 F N 0.798 120.528 119.950 -0.368 0.000 2.365 102 F HA -0.135 4.391 4.527 -0.001 0.000 0.300 102 F C 2.339 177.930 175.800 -0.348 0.000 1.090 102 F CA 1.239 58.983 58.000 -0.425 0.000 1.408 102 F CB -0.973 37.893 39.000 -0.224 0.000 1.060 102 F HN 0.057 nan 8.300 nan 0.000 0.534 103 D N 0.706 121.035 120.400 -0.118 0.000 2.117 103 D HA -0.151 4.489 4.640 -0.001 0.000 0.198 103 D C 2.407 178.596 176.300 -0.185 0.000 0.982 103 D CA 1.414 55.351 54.000 -0.104 0.000 0.828 103 D CB -0.296 40.496 40.800 -0.012 0.000 0.967 103 D HN 0.293 nan 8.370 nan 0.000 0.464 104 I N 1.946 122.350 120.570 -0.277 0.000 2.118 104 I HA -0.302 3.868 4.170 -0.001 0.000 0.241 104 I C 2.783 178.659 176.117 -0.402 0.000 1.070 104 I CA 1.258 62.363 61.300 -0.325 0.000 1.327 104 I CB -0.391 37.365 38.000 -0.407 0.000 1.034 104 I HN -0.077 nan 8.210 nan 0.000 0.405 105 A N 0.708 123.143 122.820 -0.642 0.000 1.883 105 A HA -0.273 4.047 4.320 -0.001 0.000 0.217 105 A C 2.471 179.916 177.584 -0.233 0.000 1.186 105 A CA 2.015 53.766 52.037 -0.478 0.000 0.624 105 A CB -0.753 17.946 19.000 -0.502 0.000 0.822 105 A HN 0.385 nan 8.150 nan 0.000 0.444 106 R N -0.370 120.018 120.500 -0.186 0.000 2.091 106 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 106 R C 1.948 178.188 176.300 -0.099 0.000 1.136 106 R CA 1.959 57.993 56.100 -0.110 0.000 0.959 106 R CB -0.418 29.827 30.300 -0.091 0.000 0.856 106 R HN 0.568 nan 8.270 nan 0.000 0.437 107 I N 0.055 120.556 120.570 -0.115 0.000 2.202 107 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 107 I C 2.282 178.367 176.117 -0.055 0.000 1.091 107 I CA 0.858 62.109 61.300 -0.082 0.000 1.368 107 I CB -0.155 37.794 38.000 -0.085 0.000 1.058 107 I HN 0.005 nan 8.210 nan 0.000 0.410 108 V N 0.884 120.744 119.914 -0.090 0.000 2.332 108 V HA -0.317 3.803 4.120 -0.001 0.000 0.248 108 V C 2.630 178.711 176.094 -0.022 0.000 1.055 108 V CA 2.064 64.316 62.300 -0.080 0.000 1.038 108 V CB -0.853 30.846 31.823 -0.206 0.000 0.651 108 V HN 0.427 nan 8.190 nan 0.000 0.450 109 R N -0.057 120.422 120.500 -0.035 0.000 2.105 109 R HA -0.252 4.088 4.340 -0.001 0.000 0.239 109 R C 2.291 178.589 176.300 -0.003 0.000 1.135 109 R CA 2.167 58.266 56.100 -0.001 0.000 0.967 109 R CB -0.084 30.205 30.300 -0.018 0.000 0.861 109 R HN 0.586 nan 8.270 nan 0.000 0.442 110 E N 0.099 120.285 120.200 -0.023 0.000 2.102 110 E HA -0.063 4.287 4.350 -0.001 0.000 0.190 110 E C 1.363 177.943 176.600 -0.034 0.000 0.971 110 E CA 1.167 57.550 56.400 -0.029 0.000 0.821 110 E CB 0.263 29.939 29.700 -0.041 0.000 0.777 110 E HN 0.042 nan 8.360 nan 0.000 0.460 111 K N 0.665 121.041 120.400 -0.040 0.000 2.314 111 K HA 0.094 4.414 4.320 -0.001 0.000 0.198 111 K C 0.017 176.549 176.600 -0.113 0.000 1.045 111 K CA 0.221 56.455 56.287 -0.088 0.000 0.988 111 K CB 0.240 32.689 32.500 -0.086 0.000 0.783 111 K HN -0.028 nan 8.250 nan 0.000 0.484 112 K N 1.420 121.806 120.400 -0.024 0.000 3.490 112 K HA -0.136 4.183 4.320 -0.001 0.000 0.273 112 K C -2.445 174.169 176.600 0.023 0.000 0.916 112 K CA 0.350 56.675 56.287 0.063 0.000 0.718 112 K CB -1.709 30.817 32.500 0.043 0.000 1.477 112 K HN 0.297 nan 8.250 nan 0.000 0.452 113 P HA 0.010 nan 4.420 nan 0.000 0.271 113 P C 0.846 178.238 177.300 0.153 0.000 1.233 113 P CA -0.133 62.951 63.100 -0.026 0.000 0.789 113 P CB 0.688 32.384 31.700 -0.006 0.000 0.951 114 K N -0.265 120.198 120.400 0.105 0.000 2.063 114 K HA 0.000 4.320 4.320 -0.001 0.000 0.208 114 K C 0.485 177.202 176.600 0.195 0.000 1.048 114 K CA 1.196 57.562 56.287 0.132 0.000 0.928 114 K CB -0.150 32.416 32.500 0.109 0.000 0.713 114 K HN 0.278 nan 8.250 nan 0.000 0.442 115 V N 0.976 120.971 119.914 0.134 0.000 2.841 115 V HA 0.274 4.394 4.120 -0.001 0.000 0.310 115 V C -0.798 175.300 176.094 0.006 0.000 1.090 115 V CA -1.004 61.278 62.300 -0.030 0.000 0.930 115 V CB 2.306 34.005 31.823 -0.206 0.000 1.014 115 V HN -0.220 nan 8.190 nan 0.000 0.425 116 V N 4.502 124.368 119.914 -0.081 0.000 2.487 116 V HA 0.537 4.657 4.120 -0.001 0.000 0.298 116 V C -1.115 174.999 176.094 0.033 0.000 1.028 116 V CA -0.466 61.809 62.300 -0.042 0.000 0.860 116 V CB 1.751 33.478 31.823 -0.160 0.000 0.991 116 V HN 0.698 nan 8.190 nan 0.000 0.427 117 F N 6.749 126.648 119.950 -0.084 0.000 2.577 117 F HA 0.740 5.267 4.527 -0.000 0.000 0.344 117 F C -0.659 175.163 175.800 0.036 0.000 1.145 117 F CA -1.595 56.394 58.000 -0.018 0.000 0.996 117 F CB 1.419 40.429 39.000 0.016 0.000 1.248 117 F HN 0.406 nan 8.300 nan 0.000 0.447 118 M N 4.272 124.110 119.600 0.396 0.000 2.662 118 M HA 0.465 4.944 4.480 -0.001 0.000 0.310 118 M C -0.765 175.677 176.300 0.236 0.000 1.204 118 M CA -0.680 54.767 55.300 0.245 0.000 0.891 118 M CB 2.755 35.536 32.600 0.302 0.000 1.732 118 M HN 0.494 nan 8.290 nan 0.000 0.467 119 E N 1.859 122.093 120.200 0.055 0.000 2.340 119 E HA 0.494 4.844 4.350 -0.001 0.000 0.273 119 E C -2.061 174.214 176.600 -0.541 0.000 0.891 119 E CA -0.339 55.938 56.400 -0.204 0.000 0.757 119 E CB 2.589 32.234 29.700 -0.091 0.000 1.231 119 E HN 0.826 nan 8.360 nan 0.000 0.439 120 N N 0.927 119.233 118.700 -0.655 0.000 3.344 120 N HA 0.266 5.005 4.740 -0.001 0.000 0.296 120 N C -0.758 174.494 175.510 -0.429 0.000 1.571 120 N CA -0.197 52.409 53.050 -0.740 0.000 0.844 120 N CB 1.720 39.427 38.487 -1.299 0.000 1.718 120 N HN 0.318 nan 8.380 nan 0.000 0.589 121 V N 0.433 120.192 119.914 -0.258 0.000 2.924 121 V HA 0.199 4.319 4.120 -0.001 0.000 0.305 121 V C 1.832 177.894 176.094 -0.053 0.000 1.073 121 V CA -0.113 62.122 62.300 -0.107 0.000 1.098 121 V CB 0.851 32.668 31.823 -0.010 0.000 1.000 121 V HN 0.871 nan 8.190 nan 0.000 0.484 122 K N 2.430 122.810 120.400 -0.034 0.000 2.059 122 K HA -0.302 4.018 4.320 -0.001 0.000 0.212 122 K C 1.780 178.411 176.600 0.051 0.000 1.050 122 K CA 2.654 58.942 56.287 0.001 0.000 0.927 122 K CB -0.332 32.173 32.500 0.008 0.000 0.714 122 K HN 0.909 nan 8.250 nan 0.000 0.447 123 N N -0.203 118.539 118.700 0.070 0.000 2.519 123 N HA -0.147 4.593 4.740 -0.001 0.000 0.186 123 N C 1.310 176.897 175.510 0.128 0.000 1.062 123 N CA 0.561 53.668 53.050 0.096 0.000 0.910 123 N CB -0.250 38.299 38.487 0.104 0.000 0.958 123 N HN 0.272 nan 8.380 nan 0.000 0.445 124 F N 0.576 120.489 119.950 -0.062 0.000 2.202 124 F HA -0.097 4.430 4.527 -0.001 0.000 0.301 124 F C 2.081 177.828 175.800 -0.088 0.000 1.082 124 F CA 1.277 59.171 58.000 -0.177 0.000 1.313 124 F CB -0.255 38.541 39.000 -0.341 0.000 1.024 124 F HN 0.129 nan 8.300 nan 0.000 0.495 125 A N -1.571 121.313 122.820 0.107 0.000 2.014 125 A HA -0.058 4.262 4.320 -0.001 0.000 0.218 125 A C 2.200 179.786 177.584 0.003 0.000 1.163 125 A CA 1.713 53.790 52.037 0.066 0.000 0.652 125 A CB -0.650 18.401 19.000 0.086 0.000 0.808 125 A HN 0.349 nan 8.150 nan 0.000 0.449 126 S N -1.444 114.261 115.700 0.008 0.000 2.505 126 S HA 0.090 4.559 4.470 -0.001 0.000 0.216 126 S C 0.697 175.281 174.600 -0.026 0.000 1.018 126 S CA -0.579 57.618 58.200 -0.004 0.000 0.911 126 S CB -0.252 62.955 63.200 0.012 0.000 0.818 126 S HN 0.739 nan 8.310 nan 0.000 0.497 127 H N 2.967 121.967 119.070 -0.116 0.000 3.064 127 H HA -0.028 4.528 4.556 -0.001 0.000 0.329 127 H C 0.070 175.315 175.328 -0.139 0.000 1.020 127 H CA 1.408 57.387 56.048 -0.115 0.000 1.402 127 H CB 0.128 29.818 29.762 -0.119 0.000 1.379 127 H HN 0.142 nan 8.280 nan 0.000 0.594 128 D N 3.671 123.636 120.400 -0.725 0.000 2.699 128 D HA -0.262 4.378 4.640 -0.001 0.000 0.239 128 D C 0.077 176.250 176.300 -0.212 0.000 1.136 128 D CA 1.204 54.923 54.000 -0.468 0.000 0.668 128 D CB -1.532 39.024 40.800 -0.406 0.000 1.060 128 D HN 0.857 nan 8.370 nan 0.000 0.429 129 N N -0.668 117.933 118.700 -0.166 0.000 2.721 129 N HA -0.239 4.500 4.740 -0.001 0.000 0.249 129 N C 1.104 176.573 175.510 -0.069 0.000 1.072 129 N CA 2.334 55.328 53.050 -0.093 0.000 0.710 129 N CB -1.331 37.113 38.487 -0.072 0.000 0.993 129 N HN 1.292 nan 8.380 nan 0.000 0.547 130 G N -1.034 107.718 108.800 -0.081 0.000 2.176 130 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.253 130 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.253 130 G C 0.951 175.812 174.900 -0.066 0.000 0.979 130 G CA 0.506 45.569 45.100 -0.061 0.000 0.641 130 G HN 0.523 nan 8.290 nan 0.000 0.530 131 N N 0.300 118.959 118.700 -0.068 0.000 2.270 131 N HA -0.056 4.684 4.740 -0.001 0.000 0.181 131 N C 2.205 177.698 175.510 -0.028 0.000 1.016 131 N CA 1.682 54.714 53.050 -0.029 0.000 0.870 131 N CB -0.313 38.171 38.487 -0.004 0.000 0.979 131 N HN 0.498 nan 8.380 nan 0.000 0.431 132 T N 2.005 116.489 114.554 -0.118 0.000 2.622 132 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 132 T C 2.004 176.514 174.700 -0.315 0.000 1.047 132 T CA 0.770 62.706 62.100 -0.274 0.000 1.159 132 T CB -0.381 68.167 68.868 -0.533 0.000 0.863 132 T HN 0.071 nan 8.240 nan 0.000 0.422 133 L N 1.338 122.367 121.223 -0.322 0.000 2.046 133 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 133 L C 2.465 179.265 176.870 -0.117 0.000 1.077 133 L CA 1.757 56.518 54.840 -0.131 0.000 0.747 133 L CB -0.656 41.413 42.059 0.017 0.000 0.896 133 L HN 0.143 nan 8.230 nan 0.000 0.432 134 E N -0.485 119.666 120.200 -0.082 0.000 2.086 134 E HA -0.232 4.118 4.350 -0.001 0.000 0.200 134 E C 2.217 178.764 176.600 -0.088 0.000 1.012 134 E CA 1.936 58.293 56.400 -0.071 0.000 0.812 134 E CB -0.369 29.316 29.700 -0.024 0.000 0.743 134 E HN 0.431 nan 8.360 nan 0.000 0.453 135 V N 0.652 120.552 119.914 -0.025 0.000 2.343 135 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 135 V C 2.561 178.601 176.094 -0.091 0.000 1.051 135 V CA 1.322 63.645 62.300 0.039 0.000 1.036 135 V CB -0.418 31.553 31.823 0.248 0.000 0.654 135 V HN 0.084 nan 8.190 nan 0.000 0.451 136 V N 0.048 119.790 119.914 -0.286 0.000 2.261 136 V HA -0.316 3.804 4.120 -0.001 0.000 0.246 136 V C 2.428 178.157 176.094 -0.609 0.000 1.047 136 V CA 2.503 64.431 62.300 -0.621 0.000 1.015 136 V CB -0.685 30.758 31.823 -0.634 0.000 0.642 136 V HN 0.595 nan 8.190 nan 0.000 0.446 137 K N 0.270 120.157 120.400 -0.853 0.000 2.044 137 K HA -0.264 4.056 4.320 -0.001 0.000 0.210 137 K C 2.008 178.387 176.600 -0.368 0.000 1.049 137 K CA 2.179 57.851 56.287 -1.024 0.000 0.927 137 K CB -0.261 31.819 32.500 -0.701 0.000 0.713 137 K HN 0.428 nan 8.250 nan 0.000 0.443 138 N N 0.145 118.728 118.700 -0.195 0.000 2.166 138 N HA -0.116 4.624 4.740 -0.001 0.000 0.186 138 N C 1.678 177.194 175.510 0.009 0.000 1.019 138 N CA 1.779 54.797 53.050 -0.053 0.000 0.856 138 N CB -0.700 37.778 38.487 -0.016 0.000 0.993 138 N HN 0.283 nan 8.380 nan 0.000 0.426 139 T N 1.639 116.217 114.554 0.041 0.000 2.708 139 T HA -0.063 4.287 4.350 -0.001 0.000 0.266 139 T C 1.910 176.684 174.700 0.124 0.000 1.037 139 T CA 1.003 63.191 62.100 0.145 0.000 1.146 139 T CB -0.065 69.020 68.868 0.361 0.000 0.865 139 T HN 0.104 nan 8.240 nan 0.000 0.435 140 M N 1.696 121.356 119.600 0.099 0.000 2.086 140 M HA -0.034 4.446 4.480 -0.001 0.000 0.261 140 M C 1.981 178.404 176.300 0.204 0.000 1.067 140 M CA 1.286 56.669 55.300 0.138 0.000 1.116 140 M CB -1.669 31.035 32.600 0.173 0.000 1.348 140 M HN 0.346 nan 8.290 nan 0.000 0.407 141 N N 0.466 119.242 118.700 0.127 0.000 2.104 141 N HA -0.222 4.518 4.740 -0.001 0.000 0.190 141 N C 1.548 177.128 175.510 0.116 0.000 1.024 141 N CA 1.511 54.637 53.050 0.125 0.000 0.853 141 N CB -0.171 38.358 38.487 0.071 0.000 1.008 141 N HN 0.592 nan 8.380 nan 0.000 0.424 142 E N 1.335 121.593 120.200 0.096 0.000 2.274 142 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 142 E C 1.515 178.177 176.600 0.105 0.000 0.996 142 E CA 0.668 57.117 56.400 0.083 0.000 0.840 142 E CB -0.235 29.502 29.700 0.061 0.000 0.772 142 E HN 0.415 nan 8.360 nan 0.000 0.491 143 L N 0.774 122.094 121.223 0.161 0.000 2.610 143 L HA 0.034 4.374 4.340 -0.001 0.000 0.232 143 L C 0.102 177.147 176.870 0.293 0.000 1.149 143 L CA 0.431 55.408 54.840 0.229 0.000 0.872 143 L CB -0.258 41.941 42.059 0.233 0.000 0.992 143 L HN 0.147 nan 8.230 nan 0.000 0.447 144 D N -1.341 119.176 120.400 0.195 0.000 2.885 144 D HA -0.212 4.427 4.640 -0.001 0.000 0.228 144 D C -0.873 175.359 176.300 -0.113 0.000 1.091 144 D CA 0.558 54.578 54.000 0.035 0.000 0.763 144 D CB -1.241 39.532 40.800 -0.045 0.000 1.092 144 D HN 0.185 nan 8.370 nan 0.000 0.439 145 Y N 0.094 120.446 120.300 0.087 0.000 2.429 145 Y HA 0.509 5.059 4.550 -0.000 0.000 0.342 145 Y C 1.119 177.107 175.900 0.146 0.000 1.004 145 Y CA -0.424 57.750 58.100 0.123 0.000 1.075 145 Y CB 1.641 40.179 38.460 0.129 0.000 1.214 145 Y HN 0.037 nan 8.280 nan 0.000 0.455 146 S N 1.803 117.681 115.700 0.296 0.000 2.608 146 S HA 0.501 4.971 4.470 -0.001 0.000 0.261 146 S C -0.995 173.777 174.600 0.287 0.000 1.314 146 S CA -0.379 57.961 58.200 0.234 0.000 0.992 146 S CB 0.749 64.084 63.200 0.225 0.000 0.935 146 S HN 0.517 nan 8.310 nan 0.000 0.564 147 F N 1.381 121.285 119.950 -0.076 0.000 2.671 147 F HA 0.401 4.927 4.527 -0.001 0.000 0.332 147 F C -0.888 174.832 175.800 -0.134 0.000 1.189 147 F CA -0.507 57.480 58.000 -0.022 0.000 0.988 147 F CB 1.319 40.347 39.000 0.046 0.000 1.258 147 F HN 0.721 nan 8.300 nan 0.000 0.471 148 H N 5.014 123.902 119.070 -0.303 0.000 2.539 148 H HA 0.791 5.346 4.556 -0.001 0.000 0.332 148 H C -0.967 174.292 175.328 -0.115 0.000 1.031 148 H CA -0.783 55.246 56.048 -0.031 0.000 1.206 148 H CB 1.758 31.600 29.762 0.134 0.000 1.446 148 H HN 0.728 nan 8.280 nan 0.000 0.496 149 A N 3.542 126.418 122.820 0.094 0.000 2.398 149 A HA 0.596 4.916 4.320 -0.001 0.000 0.301 149 A C -0.671 176.892 177.584 -0.036 0.000 1.041 149 A CA -0.743 51.297 52.037 0.004 0.000 0.711 149 A CB 1.962 20.888 19.000 -0.124 0.000 1.240 149 A HN 0.679 nan 8.150 nan 0.000 0.420 150 K N 1.952 122.162 120.400 -0.316 0.000 2.542 150 K HA 0.534 4.854 4.320 -0.001 0.000 0.259 150 K C -1.739 174.707 176.600 -0.257 0.000 0.932 150 K CA -0.551 55.437 56.287 -0.498 0.000 0.820 150 K CB 2.156 33.910 32.500 -1.242 0.000 1.345 150 K HN 0.468 nan 8.250 nan 0.000 0.432 151 V N 5.467 125.309 119.914 -0.120 0.000 2.455 151 V HA 0.296 4.416 4.120 -0.001 0.000 0.273 151 V C -0.077 176.033 176.094 0.026 0.000 1.045 151 V CA -0.331 61.958 62.300 -0.018 0.000 0.976 151 V CB 0.543 32.362 31.823 -0.007 0.000 0.993 151 V HN 0.561 nan 8.190 nan 0.000 0.475 152 L N 4.487 125.809 121.223 0.165 0.000 2.346 152 L HA 0.594 4.934 4.340 -0.001 0.000 0.274 152 L C -0.119 176.884 176.870 0.223 0.000 1.007 152 L CA -0.632 54.323 54.840 0.190 0.000 0.818 152 L CB 1.980 44.085 42.059 0.078 0.000 1.284 152 L HN 0.507 nan 8.230 nan 0.000 0.424 153 N N 0.910 119.732 118.700 0.204 0.000 2.408 153 N HA 0.334 5.074 4.740 -0.001 0.000 0.280 153 N C 0.500 176.122 175.510 0.186 0.000 1.002 153 N CA -0.107 53.028 53.050 0.142 0.000 0.907 153 N CB 2.186 40.711 38.487 0.063 0.000 1.161 153 N HN 0.747 nan 8.380 nan 0.000 0.488 154 A N 3.445 126.353 122.820 0.147 0.000 1.978 154 A HA -0.188 4.132 4.320 -0.001 0.000 0.220 154 A C 1.894 179.513 177.584 0.058 0.000 1.170 154 A CA 1.538 53.660 52.037 0.142 0.000 0.636 154 A CB -0.627 18.424 19.000 0.084 0.000 0.810 154 A HN 0.756 nan 8.150 nan 0.000 0.448 155 L N -2.566 118.650 121.223 -0.012 0.000 2.362 155 L HA 0.010 4.350 4.340 -0.001 0.000 0.219 155 L C 0.859 177.587 176.870 -0.237 0.000 1.134 155 L CA 1.996 56.775 54.840 -0.102 0.000 0.807 155 L CB -0.582 41.436 42.059 -0.068 0.000 0.927 155 L HN 0.101 nan 8.230 nan 0.000 0.447 156 D N -0.861 119.348 120.400 -0.319 0.000 2.349 156 D HA -0.018 4.622 4.640 -0.001 0.000 0.224 156 D C 0.243 175.639 176.300 -1.508 0.000 1.029 156 D CA 0.864 54.404 54.000 -0.766 0.000 0.879 156 D CB 0.124 40.459 40.800 -0.774 0.000 0.906 156 D HN 0.570 nan 8.370 nan 0.000 0.528 157 Y N -0.783 119.167 120.300 -0.582 0.000 2.698 157 Y HA 0.360 4.909 4.550 -0.001 0.000 0.261 157 Y C 1.468 177.238 175.900 -0.217 0.000 1.104 157 Y CA -0.454 57.252 58.100 -0.658 0.000 1.145 157 Y CB 1.107 39.504 38.460 -0.105 0.000 1.191 157 Y HN -0.054 nan 8.280 nan 0.000 0.564 158 G N 0.536 109.205 108.800 -0.219 0.000 2.157 158 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.248 158 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.248 158 G C -0.254 174.659 174.900 0.021 0.000 0.979 158 G CA -0.138 45.041 45.100 0.132 0.000 0.650 158 G HN 0.219 nan 8.290 nan 0.000 0.529 159 I N 1.539 122.092 120.570 -0.029 0.000 2.436 159 I HA 0.324 4.493 4.170 -0.001 0.000 0.289 159 I C -2.202 173.864 176.117 -0.086 0.000 1.010 159 I CA -2.492 58.784 61.300 -0.040 0.000 1.098 159 I CB 2.003 40.009 38.000 0.010 0.000 1.266 159 I HN -0.157 nan 8.210 nan 0.000 0.434 160 P HA 0.170 nan 4.420 nan 0.000 0.225 160 P C -0.561 176.707 177.300 -0.052 0.000 1.813 160 P CA 0.057 63.089 63.100 -0.114 0.000 1.013 160 P CB 0.244 31.861 31.700 -0.138 0.000 1.961 161 Q N 1.033 120.812 119.800 -0.034 0.000 2.284 161 Q HA 0.201 4.541 4.340 -0.001 0.000 0.269 161 Q C -0.302 175.695 176.000 -0.005 0.000 1.026 161 Q CA -0.688 55.107 55.803 -0.015 0.000 0.831 161 Q CB 2.158 30.895 28.738 -0.001 0.000 1.322 161 Q HN -0.012 nan 8.270 nan 0.000 0.419 162 K N 3.388 123.781 120.400 -0.010 0.000 3.225 162 K HA 0.073 4.393 4.320 -0.001 0.000 0.282 162 K C -0.182 176.425 176.600 0.011 0.000 1.060 162 K CA 0.065 56.350 56.287 -0.004 0.000 1.186 162 K CB 0.066 32.553 32.500 -0.022 0.000 1.214 162 K HN 0.345 nan 8.250 nan 0.000 0.428 163 R N 1.897 122.414 120.500 0.028 0.000 2.205 163 R HA 0.075 4.414 4.340 -0.001 0.000 0.342 163 R C -0.949 175.385 176.300 0.055 0.000 1.058 163 R CA -0.200 55.923 56.100 0.038 0.000 0.904 163 R CB 0.469 30.799 30.300 0.049 0.000 1.089 163 R HN 0.249 nan 8.270 nan 0.000 0.471 164 E N 4.430 124.652 120.200 0.037 0.000 2.174 164 E HA 0.328 4.678 4.350 -0.001 0.000 0.282 164 E C -0.457 176.140 176.600 -0.006 0.000 0.992 164 E CA -0.770 55.654 56.400 0.040 0.000 0.803 164 E CB 1.455 31.172 29.700 0.028 0.000 1.090 164 E HN 0.274 nan 8.360 nan 0.000 0.396 165 R N 1.936 122.416 120.500 -0.035 0.000 2.771 165 R HA 0.475 4.814 4.340 -0.001 0.000 0.274 165 R C -0.668 175.437 176.300 -0.324 0.000 0.987 165 R CA -0.900 55.055 56.100 -0.243 0.000 0.908 165 R CB 1.877 31.916 30.300 -0.435 0.000 1.213 165 R HN 0.585 nan 8.270 nan 0.000 0.468 166 I N 1.666 122.013 120.570 -0.372 0.000 2.396 166 I HA 0.337 4.507 4.170 -0.001 0.000 0.292 166 I C -1.025 174.831 176.117 -0.435 0.000 0.999 166 I CA -0.610 60.538 61.300 -0.253 0.000 1.310 166 I CB 0.599 38.544 38.000 -0.092 0.000 1.404 166 I HN 0.423 nan 8.210 nan 0.000 0.496 167 Y N 6.896 127.211 120.300 0.024 0.000 2.393 167 Y HA 0.531 5.081 4.550 -0.000 0.000 0.341 167 Y C -0.300 175.730 175.900 0.217 0.000 0.988 167 Y CA -0.747 57.465 58.100 0.187 0.000 1.078 167 Y CB 1.904 40.560 38.460 0.326 0.000 1.203 167 Y HN 0.383 nan 8.280 nan 0.000 0.453 168 M N 5.287 125.093 119.600 0.343 0.000 2.142 168 M HA 0.480 4.960 4.480 -0.001 0.000 0.299 168 M C -1.628 174.747 176.300 0.124 0.000 0.960 168 M CA -0.427 54.946 55.300 0.122 0.000 0.920 168 M CB 1.439 34.110 32.600 0.119 0.000 1.541 168 M HN 0.373 nan 8.290 nan 0.000 0.429 169 I N 3.132 123.658 120.570 -0.074 0.000 2.418 169 I HA 0.427 4.596 4.170 -0.001 0.000 0.287 169 I C -0.791 175.148 176.117 -0.297 0.000 1.008 169 I CA -0.670 60.417 61.300 -0.356 0.000 1.104 169 I CB 1.325 38.775 38.000 -0.918 0.000 1.264 169 I HN 0.695 nan 8.210 nan 0.000 0.438 170 C N 6.421 125.549 119.300 -0.286 0.000 2.408 170 C HA 0.661 5.121 4.460 -0.001 0.000 0.321 170 C C -0.291 174.655 174.990 -0.074 0.000 1.245 170 C CA -0.783 58.245 59.018 0.017 0.000 1.523 170 C CB 0.690 28.528 27.740 0.162 0.000 2.178 170 C HN 0.501 nan 8.230 nan 0.000 0.488 171 F N 1.605 121.722 119.950 0.278 0.000 2.482 171 F HA 0.508 5.035 4.527 -0.000 0.000 0.331 171 F C 0.871 176.700 175.800 0.049 0.000 1.115 171 F CA -0.620 57.479 58.000 0.165 0.000 0.955 171 F CB 0.906 39.949 39.000 0.072 0.000 1.136 171 F HN 0.482 nan 8.300 nan 0.000 0.452 172 R N 2.257 122.742 120.500 -0.025 0.000 2.585 172 R HA -0.027 4.313 4.340 -0.001 0.000 0.275 172 R C 0.955 177.139 176.300 -0.193 0.000 1.018 172 R CA 0.054 55.830 56.100 -0.540 0.000 1.072 172 R CB 0.426 30.475 30.300 -0.417 0.000 0.953 172 R HN 0.693 nan 8.270 nan 0.000 0.419 173 N N 2.736 121.304 118.700 -0.220 0.000 2.149 173 N HA -0.195 4.544 4.740 -0.001 0.000 0.188 173 N C 0.944 176.423 175.510 -0.051 0.000 1.019 173 N CA 1.609 54.614 53.050 -0.074 0.000 0.857 173 N CB -0.138 38.315 38.487 -0.056 0.000 0.997 173 N HN 0.662 nan 8.380 nan 0.000 0.426 174 D N 0.583 120.938 120.400 -0.074 0.000 2.309 174 D HA -0.148 4.492 4.640 -0.001 0.000 0.212 174 D C 1.706 177.984 176.300 -0.036 0.000 0.968 174 D CA 0.493 54.463 54.000 -0.049 0.000 0.882 174 D CB -0.409 40.358 40.800 -0.055 0.000 0.918 174 D HN 0.320 nan 8.370 nan 0.000 0.503 175 L N -0.467 120.740 121.223 -0.027 0.000 2.418 175 L HA 0.002 4.342 4.340 -0.001 0.000 0.218 175 L C 0.365 177.217 176.870 -0.030 0.000 1.125 175 L CA 0.102 54.932 54.840 -0.017 0.000 0.835 175 L CB -0.900 41.172 42.059 0.022 0.000 0.953 175 L HN -0.070 nan 8.230 nan 0.000 0.454 176 N N 0.517 119.204 118.700 -0.022 0.000 2.725 176 N HA -0.178 4.561 4.740 -0.001 0.000 0.251 176 N C -0.460 175.022 175.510 -0.047 0.000 1.031 176 N CA 0.071 53.109 53.050 -0.020 0.000 0.720 176 N CB -0.522 37.956 38.487 -0.016 0.000 0.930 176 N HN 0.083 nan 8.380 nan 0.000 0.543 177 I N 0.901 121.405 120.570 -0.110 0.000 2.421 177 I HA 0.021 4.191 4.170 -0.001 0.000 0.291 177 I C 1.117 177.141 176.117 -0.154 0.000 1.089 177 I CA 0.490 61.641 61.300 -0.249 0.000 1.354 177 I CB 1.268 38.818 38.000 -0.749 0.000 1.413 177 I HN 0.301 nan 8.210 nan 0.000 0.513 178 Q N 4.306 124.052 119.800 -0.090 0.000 2.189 178 Q HA 0.091 4.431 4.340 -0.001 0.000 0.223 178 Q C 0.582 176.551 176.000 -0.053 0.000 0.828 178 Q CA 0.181 55.971 55.803 -0.023 0.000 0.967 178 Q CB 0.368 29.110 28.738 0.007 0.000 1.139 178 Q HN 0.780 nan 8.270 nan 0.000 0.497 179 N N -0.918 117.705 118.700 -0.128 0.000 2.241 179 N HA 0.021 4.760 4.740 -0.001 0.000 0.238 179 N C -0.437 174.952 175.510 -0.201 0.000 1.244 179 N CA -0.476 52.476 53.050 -0.163 0.000 0.880 179 N CB -0.354 38.000 38.487 -0.220 0.000 1.179 179 N HN -0.074 nan 8.380 nan 0.000 0.513 180 F N 3.412 123.134 119.950 -0.379 0.000 2.538 180 F HA 0.207 4.734 4.527 -0.001 0.000 0.371 180 F C 0.328 175.916 175.800 -0.353 0.000 1.087 180 F CA -0.267 57.478 58.000 -0.425 0.000 1.250 180 F CB 0.698 39.349 39.000 -0.581 0.000 1.110 180 F HN 0.259 nan 8.300 nan 0.000 0.570 181 Q N 5.409 124.402 119.800 -1.346 0.000 2.331 181 Q HA 0.416 4.756 4.340 -0.001 0.000 0.272 181 Q C -1.595 173.613 176.000 -1.321 0.000 1.062 181 Q CA -0.911 54.290 55.803 -1.004 0.000 0.806 181 Q CB 1.486 29.963 28.738 -0.436 0.000 1.312 181 Q HN 0.492 nan 8.270 nan 0.000 0.431 182 F N 3.143 122.690 119.950 -0.671 0.000 2.563 182 F HA 0.190 4.717 4.527 -0.000 0.000 0.363 182 F C -1.580 174.090 175.800 -0.217 0.000 1.123 182 F CA -1.210 56.588 58.000 -0.337 0.000 1.307 182 F CB 0.081 39.020 39.000 -0.102 0.000 1.115 182 F HN 0.460 nan 8.300 nan 0.000 0.592 183 P HA -0.009 nan 4.420 nan 0.000 0.269 183 P C -0.782 176.645 177.300 0.212 0.000 1.209 183 P CA -0.256 62.881 63.100 0.060 0.000 0.776 183 P CB 0.575 32.290 31.700 0.026 0.000 0.876 184 K N 3.236 123.714 120.400 0.130 0.000 2.249 184 K HA 0.334 4.654 4.320 -0.001 0.000 0.280 184 K C -2.125 174.489 176.600 0.024 0.000 1.033 184 K CA -1.748 54.591 56.287 0.086 0.000 0.946 184 K CB -0.349 32.162 32.500 0.019 0.000 1.005 184 K HN 0.346 nan 8.250 nan 0.000 0.469 185 P HA 0.103 nan 4.420 nan 0.000 0.269 185 P C -0.693 176.401 177.300 -0.343 0.000 1.215 185 P CA -0.016 62.697 63.100 -0.644 0.000 0.780 185 P CB 0.260 31.680 31.700 -0.467 0.000 0.898 186 F N -2.221 117.483 119.950 -0.410 0.000 2.650 186 F HA 0.566 5.093 4.527 -0.000 0.000 0.320 186 F C 0.074 175.751 175.800 -0.206 0.000 1.091 186 F CA -1.787 56.063 58.000 -0.250 0.000 0.962 186 F CB 0.802 39.672 39.000 -0.216 0.000 1.363 186 F HN 0.221 nan 8.300 nan 0.000 0.482 187 E N 1.346 121.621 120.200 0.124 0.000 2.414 187 E HA 0.201 4.551 4.350 -0.001 0.000 0.263 187 E C -1.210 175.435 176.600 0.075 0.000 1.000 187 E CA -0.607 55.823 56.400 0.050 0.000 0.914 187 E CB 0.977 30.716 29.700 0.065 0.000 0.948 187 E HN 0.688 nan 8.360 nan 0.000 0.444 188 L N 5.025 126.227 121.223 -0.034 0.000 2.331 188 L HA 0.209 4.549 4.340 -0.001 0.000 0.278 188 L C -0.144 176.654 176.870 -0.120 0.000 1.106 188 L CA 0.228 54.989 54.840 -0.131 0.000 0.824 188 L CB 0.830 42.743 42.059 -0.243 0.000 1.142 188 L HN 0.575 nan 8.230 nan 0.000 0.443 189 N N 2.260 120.855 118.700 -0.176 0.000 2.184 189 N HA 0.170 4.910 4.740 -0.001 0.000 0.234 189 N C -0.857 174.552 175.510 -0.169 0.000 1.282 189 N CA -0.009 53.010 53.050 -0.052 0.000 0.877 189 N CB 0.865 39.378 38.487 0.042 0.000 1.184 189 N HN 0.583 nan 8.380 nan 0.000 0.510 190 T N 0.709 114.934 114.554 -0.547 0.000 2.848 190 T HA 0.579 4.929 4.350 -0.001 0.000 0.285 190 T C -0.756 173.456 174.700 -0.813 0.000 0.995 190 T CA -0.278 61.583 62.100 -0.399 0.000 0.970 190 T CB 1.247 69.997 68.868 -0.196 0.000 0.976 190 T HN -0.148 nan 8.240 nan 0.000 0.441 191 F N 0.367 120.315 119.950 -0.003 0.000 2.639 191 F HA 0.479 5.006 4.527 -0.000 0.000 0.339 191 F C 1.530 177.312 175.800 -0.030 0.000 1.071 191 F CA -1.191 56.803 58.000 -0.010 0.000 0.994 191 F CB 0.503 39.502 39.000 -0.001 0.000 1.341 191 F HN 0.260 nan 8.300 nan 0.000 0.498 192 V N 0.930 120.923 119.914 0.131 0.000 2.332 192 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 192 V C 2.197 178.285 176.094 -0.010 0.000 1.055 192 V CA 2.515 64.807 62.300 -0.014 0.000 1.038 192 V CB -0.925 30.841 31.823 -0.095 0.000 0.651 192 V HN 0.809 nan 8.190 nan 0.000 0.450 193 K N 0.397 120.831 120.400 0.056 0.000 2.211 193 K HA -0.200 4.120 4.320 -0.001 0.000 0.204 193 K C 1.439 178.060 176.600 0.034 0.000 1.047 193 K CA 2.157 58.467 56.287 0.039 0.000 0.935 193 K CB -0.475 32.058 32.500 0.055 0.000 0.728 193 K HN 0.386 nan 8.250 nan 0.000 0.452 194 D N 0.390 120.824 120.400 0.058 0.000 2.347 194 D HA -0.005 4.635 4.640 -0.001 0.000 0.215 194 D C 1.355 177.656 176.300 0.002 0.000 0.976 194 D CA 0.834 54.858 54.000 0.040 0.000 0.884 194 D CB 0.245 41.080 40.800 0.058 0.000 0.915 194 D HN 0.314 nan 8.370 nan 0.000 0.526 195 L N 0.114 121.325 121.223 -0.020 0.000 2.766 195 L HA 0.217 4.556 4.340 -0.001 0.000 0.242 195 L C 0.689 177.527 176.870 -0.053 0.000 1.136 195 L CA -0.065 54.749 54.840 -0.042 0.000 0.933 195 L CB 0.602 42.624 42.059 -0.062 0.000 1.241 195 L HN -0.167 nan 8.230 nan 0.000 0.522 196 L N 1.224 122.418 121.223 -0.048 0.000 2.426 196 L HA 0.169 4.509 4.340 -0.001 0.000 0.271 196 L C 0.230 177.071 176.870 -0.049 0.000 1.169 196 L CA -0.172 54.636 54.840 -0.053 0.000 0.836 196 L CB 0.857 42.891 42.059 -0.042 0.000 1.112 196 L HN 0.058 nan 8.230 nan 0.000 0.465 197 L N 3.333 124.517 121.223 -0.065 0.000 2.476 197 L HA 0.246 4.586 4.340 -0.001 0.000 0.255 197 L C -1.869 174.971 176.870 -0.050 0.000 1.218 197 L CA -1.717 53.075 54.840 -0.080 0.000 0.819 197 L CB 0.084 42.050 42.059 -0.155 0.000 1.119 197 L HN 0.399 nan 8.230 nan 0.000 0.485 198 P HA 0.004 nan 4.420 nan 0.000 0.266 198 P C -0.286 177.007 177.300 -0.011 0.000 1.195 198 P CA -0.135 62.952 63.100 -0.021 0.000 0.768 198 P CB 0.455 32.144 31.700 -0.017 0.000 0.838 199 D N 0.676 121.077 120.400 0.002 0.000 2.158 199 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 199 D C 1.812 178.128 176.300 0.026 0.000 0.995 199 D CA 1.865 55.874 54.000 0.014 0.000 0.846 199 D CB -0.484 40.326 40.800 0.018 0.000 0.941 199 D HN 0.426 nan 8.370 nan 0.000 0.456 200 S N 0.068 115.782 115.700 0.024 0.000 2.442 200 S HA -0.151 4.319 4.470 -0.001 0.000 0.236 200 S C 1.579 176.213 174.600 0.057 0.000 1.007 200 S CA 0.826 59.047 58.200 0.036 0.000 0.965 200 S CB -0.277 62.936 63.200 0.023 0.000 0.773 200 S HN 0.332 nan 8.310 nan 0.000 0.504 201 E N 0.564 120.789 120.200 0.041 0.000 2.474 201 E HA 0.097 4.447 4.350 -0.001 0.000 0.194 201 E C 0.958 177.667 176.600 0.181 0.000 1.041 201 E CA 0.650 57.086 56.400 0.059 0.000 0.874 201 E CB 0.591 30.263 29.700 -0.046 0.000 0.914 201 E HN 0.674 nan 8.360 nan 0.000 0.498 202 V N -3.213 116.777 119.914 0.126 0.000 3.261 202 V HA 0.218 4.338 4.120 -0.001 0.000 0.330 202 V C 1.056 177.105 176.094 -0.074 0.000 1.461 202 V CA -0.305 62.000 62.300 0.009 0.000 1.127 202 V CB 0.297 32.116 31.823 -0.006 0.000 1.044 202 V HN -0.044 nan 8.190 nan 0.000 0.499 203 E N 1.698 121.958 120.200 0.100 0.000 2.153 203 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 203 E C 1.941 178.589 176.600 0.080 0.000 0.988 203 E CA 1.804 58.258 56.400 0.090 0.000 0.811 203 E CB -0.237 29.536 29.700 0.121 0.000 0.746 203 E HN 0.979 nan 8.360 nan 0.000 0.466 204 H N -0.087 119.032 119.070 0.082 0.000 2.545 204 H HA -0.015 4.540 4.556 -0.001 0.000 0.282 204 H C 1.620 177.004 175.328 0.093 0.000 1.020 204 H CA 0.655 56.750 56.048 0.078 0.000 1.243 204 H CB -0.190 29.619 29.762 0.077 0.000 1.377 204 H HN 0.213 nan 8.280 nan 0.000 0.581 205 L N 0.947 121.991 121.223 -0.298 0.000 2.585 205 L HA 0.165 4.505 4.340 -0.001 0.000 0.226 205 L C 0.387 177.268 176.870 0.018 0.000 1.113 205 L CA -0.238 54.524 54.840 -0.130 0.000 0.876 205 L CB 0.602 42.570 42.059 -0.151 0.000 1.072 205 L HN -0.041 nan 8.230 nan 0.000 0.468 206 V N 1.761 121.690 119.914 0.025 0.000 2.585 206 V HA 0.066 4.186 4.120 -0.001 0.000 0.296 206 V C 0.190 176.329 176.094 0.075 0.000 1.035 206 V CA 0.390 62.737 62.300 0.078 0.000 1.084 206 V CB 1.318 33.178 31.823 0.061 0.000 0.953 206 V HN 0.072 nan 8.190 nan 0.000 0.483 207 I N 3.963 124.604 120.570 0.118 0.000 2.465 207 I HA 0.377 4.547 4.170 -0.001 0.000 0.291 207 I C -0.790 175.371 176.117 0.073 0.000 1.014 207 I CA -0.377 60.942 61.300 0.033 0.000 1.093 207 I CB 2.051 39.961 38.000 -0.150 0.000 1.267 207 I HN 0.589 nan 8.210 nan 0.000 0.431 208 D N 6.617 127.032 120.400 0.025 0.000 2.438 208 D HA 0.288 4.928 4.640 -0.001 0.000 0.257 208 D C -0.493 175.815 176.300 0.013 0.000 1.148 208 D CA -0.428 53.594 54.000 0.037 0.000 0.902 208 D CB 0.691 41.510 40.800 0.031 0.000 1.062 208 D HN 0.300 nan 8.370 nan 0.000 0.518 209 R N 2.430 122.944 120.500 0.023 0.000 2.368 209 R HA 0.340 4.680 4.340 -0.001 0.000 0.302 209 R C 1.285 177.593 176.300 0.013 0.000 1.002 209 R CA -0.557 55.544 56.100 0.003 0.000 0.929 209 R CB 1.263 31.558 30.300 -0.008 0.000 1.073 209 R HN 0.267 nan 8.270 nan 0.000 0.464 210 K N 1.072 121.474 120.400 0.002 0.000 2.366 210 K HA -0.079 4.240 4.320 -0.001 0.000 0.198 210 K C 0.433 177.035 176.600 0.004 0.000 1.044 210 K CA 0.949 57.238 56.287 0.004 0.000 0.973 210 K CB 0.297 32.797 32.500 -0.000 0.000 0.767 210 K HN 0.583 nan 8.250 nan 0.000 0.475 211 D N 0.705 121.107 120.400 0.004 0.000 2.358 211 D HA -0.034 4.605 4.640 -0.001 0.000 0.224 211 D C 0.270 176.576 176.300 0.011 0.000 1.123 211 D CA -0.373 53.629 54.000 0.004 0.000 0.833 211 D CB -0.276 40.524 40.800 0.000 0.000 0.946 211 D HN -0.067 nan 8.370 nan 0.000 0.505 212 L N 1.312 122.547 121.223 0.020 0.000 2.513 212 L HA 0.157 4.497 4.340 -0.001 0.000 0.272 212 L C -0.781 176.091 176.870 0.003 0.000 1.187 212 L CA 0.032 54.886 54.840 0.024 0.000 0.895 212 L CB 0.941 43.023 42.059 0.037 0.000 1.147 212 L HN -0.101 nan 8.230 nan 0.000 0.483 213 V N 7.034 126.942 119.914 -0.010 0.000 2.409 213 V HA 0.403 4.522 4.120 -0.001 0.000 0.291 213 V C 0.093 176.164 176.094 -0.038 0.000 1.020 213 V CA -0.718 61.570 62.300 -0.021 0.000 0.848 213 V CB 1.534 33.344 31.823 -0.021 0.000 0.990 213 V HN 0.674 nan 8.190 nan 0.000 0.430 214 M N 4.349 123.927 119.600 -0.037 0.000 2.063 214 M HA 0.238 4.718 4.480 -0.001 0.000 0.348 214 M C 1.223 177.494 176.300 -0.048 0.000 1.180 214 M CA -0.105 55.166 55.300 -0.050 0.000 1.059 214 M CB 0.892 33.468 32.600 -0.040 0.000 1.544 214 M HN 0.875 nan 8.290 nan 0.000 0.447 215 T N 0.430 114.947 114.554 -0.062 0.000 3.044 215 T HA 0.157 4.507 4.350 -0.001 0.000 0.255 215 T C 0.457 175.128 174.700 -0.049 0.000 1.073 215 T CA 0.423 62.491 62.100 -0.055 0.000 1.125 215 T CB 0.141 68.970 68.868 -0.065 0.000 0.908 215 T HN 0.578 nan 8.240 nan 0.000 0.480 216 N N 0.410 119.077 118.700 -0.056 0.000 2.242 216 N HA 0.506 5.246 4.740 -0.001 0.000 0.292 216 N C -1.651 173.835 175.510 -0.040 0.000 1.125 216 N CA -0.762 52.261 53.050 -0.045 0.000 0.783 216 N CB 1.928 40.386 38.487 -0.048 0.000 1.558 216 N HN 0.050 nan 8.380 nan 0.000 0.472 217 Q N 0.988 120.770 119.800 -0.030 0.000 2.352 217 Q HA 0.125 4.464 4.340 -0.001 0.000 0.260 217 Q C -0.492 175.493 176.000 -0.025 0.000 0.976 217 Q CA -0.084 55.703 55.803 -0.026 0.000 0.881 217 Q CB 0.603 29.329 28.738 -0.021 0.000 1.235 217 Q HN 0.432 nan 8.270 nan 0.000 0.419 218 E N 1.944 122.130 120.200 -0.023 0.000 2.436 218 E HA 0.072 4.421 4.350 -0.001 0.000 0.262 218 E C -0.914 175.675 176.600 -0.019 0.000 1.063 218 E CA 0.153 56.542 56.400 -0.018 0.000 0.944 218 E CB 0.308 30.000 29.700 -0.014 0.000 0.950 218 E HN 0.473 nan 8.360 nan 0.000 0.444 219 I N 0.646 121.204 120.570 -0.020 0.000 2.498 219 I HA 0.415 4.584 4.170 -0.001 0.000 0.301 219 I C 0.509 176.602 176.117 -0.039 0.000 0.984 219 I CA -0.717 60.565 61.300 -0.030 0.000 1.204 219 I CB 1.855 39.834 38.000 -0.035 0.000 1.362 219 I HN 0.358 nan 8.210 nan 0.000 0.471 220 E N 2.046 122.219 120.200 -0.046 0.000 2.307 220 E HA 0.081 4.431 4.350 -0.001 0.000 0.195 220 E C 0.098 176.650 176.600 -0.081 0.000 0.975 220 E CA 0.582 56.951 56.400 -0.052 0.000 0.878 220 E CB 0.246 29.922 29.700 -0.040 0.000 0.845 220 E HN 0.629 nan 8.360 nan 0.000 0.488 221 Q N 1.681 121.426 119.800 -0.092 0.000 2.279 221 Q HA 0.146 4.486 4.340 -0.001 0.000 0.256 221 Q C -0.011 175.862 176.000 -0.211 0.000 0.937 221 Q CA -0.073 55.651 55.803 -0.130 0.000 0.933 221 Q CB 1.308 29.988 28.738 -0.096 0.000 1.189 221 Q HN 0.115 nan 8.270 nan 0.000 0.417 222 T N -0.142 114.194 114.554 -0.363 0.000 2.918 222 T HA 0.332 4.682 4.350 -0.001 0.000 0.302 222 T C 0.232 174.565 174.700 -0.611 0.000 1.045 222 T CA -0.478 61.188 62.100 -0.723 0.000 1.114 222 T CB 1.442 69.436 68.868 -1.456 0.000 0.965 222 T HN 0.480 nan 8.240 nan 0.000 0.540 223 T N 2.357 116.632 114.554 -0.466 0.000 2.993 223 T HA 0.488 4.838 4.350 -0.001 0.000 0.312 223 T C -2.838 172.018 174.700 0.259 0.000 1.115 223 T CA -1.671 60.397 62.100 -0.053 0.000 1.027 223 T CB 1.931 70.780 68.868 -0.032 0.000 1.116 223 T HN 0.511 nan 8.240 nan 0.000 0.464 224 P HA 0.266 nan 4.420 nan 0.000 0.220 224 P C -0.869 176.503 177.300 0.122 0.000 1.778 224 P CA -0.200 63.056 63.100 0.259 0.000 0.912 224 P CB -0.875 30.914 31.700 0.148 0.000 1.861 225 K N -1.485 118.990 120.400 0.126 0.000 2.555 225 K HA 0.511 4.831 4.320 -0.001 0.000 0.279 225 K C -0.621 176.033 176.600 0.090 0.000 0.986 225 K CA -0.824 55.510 56.287 0.078 0.000 0.880 225 K CB 0.544 33.079 32.500 0.060 0.000 1.474 225 K HN -0.106 nan 8.250 nan 0.000 0.433 226 T N -0.984 113.612 114.554 0.070 0.000 2.907 226 T HA 0.388 4.737 4.350 -0.001 0.000 0.298 226 T C -0.080 174.721 174.700 0.167 0.000 1.017 226 T CA -0.598 61.558 62.100 0.093 0.000 1.118 226 T CB 0.798 69.666 68.868 -0.000 0.000 0.948 226 T HN 0.321 nan 8.240 nan 0.000 0.531 227 V N 3.576 123.642 119.914 0.255 0.000 2.439 227 V HA 0.383 4.503 4.120 -0.001 0.000 0.277 227 V C 0.345 176.536 176.094 0.161 0.000 1.008 227 V CA -0.918 61.480 62.300 0.164 0.000 0.846 227 V CB 1.102 32.981 31.823 0.093 0.000 1.031 227 V HN 0.938 nan 8.190 nan 0.000 0.441 228 R N 3.742 124.267 120.500 0.042 0.000 2.389 228 R HA 0.399 4.739 4.340 -0.001 0.000 0.295 228 R C 0.141 176.304 176.300 -0.228 0.000 1.075 228 R CA -0.107 55.800 56.100 -0.321 0.000 1.005 228 R CB 0.829 30.931 30.300 -0.330 0.000 0.987 228 R HN 0.735 nan 8.270 nan 0.000 0.452 229 L N 2.928 123.980 121.223 -0.286 0.000 2.672 229 L HA 0.363 4.703 4.340 -0.001 0.000 0.236 229 L C 0.940 177.708 176.870 -0.169 0.000 1.092 229 L CA 0.224 54.961 54.840 -0.172 0.000 0.887 229 L CB 0.864 42.841 42.059 -0.136 0.000 1.168 229 L HN 0.853 nan 8.230 nan 0.000 0.502 230 G N 0.648 109.308 108.800 -0.234 0.000 2.451 230 G HA2 0.501 4.460 3.960 -0.001 0.000 0.292 230 G HA3 0.501 4.460 3.960 -0.001 0.000 0.292 230 G C -1.869 172.913 174.900 -0.198 0.000 1.427 230 G CA -0.459 44.538 45.100 -0.172 0.000 0.792 230 G HN 0.000 nan 8.290 nan 0.000 0.498 231 I N -2.065 118.437 120.570 -0.114 0.000 3.074 231 I HA 0.913 5.083 4.170 -0.001 0.000 0.310 231 I C -0.292 175.819 176.117 -0.010 0.000 1.153 231 I CA -1.463 59.791 61.300 -0.077 0.000 0.993 231 I CB 2.219 40.182 38.000 -0.062 0.000 1.237 231 I HN 0.831 nan 8.210 nan 0.000 0.443 232 V N 0.776 120.713 119.914 0.038 0.000 3.046 232 V HA 1.020 5.140 4.120 -0.001 0.000 0.316 232 V C 0.746 176.858 176.094 0.029 0.000 1.104 232 V CA 0.188 62.520 62.300 0.053 0.000 1.006 232 V CB 0.471 32.356 31.823 0.104 0.000 1.058 232 V HN 1.751 nan 8.190 nan 0.000 0.440 233 G N 2.138 110.946 108.800 0.014 0.000 2.614 233 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.303 233 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.303 233 G C 0.473 175.375 174.900 0.004 0.000 1.270 233 G CA 0.818 45.922 45.100 0.005 0.000 0.988 233 G HN 1.089 nan 8.290 nan 0.000 0.551 234 K N 1.766 122.169 120.400 0.004 0.000 2.444 234 K HA 0.380 4.700 4.320 -0.001 0.000 0.193 234 K C 1.586 178.188 176.600 0.003 0.000 1.024 234 K CA 0.817 57.105 56.287 0.003 0.000 1.077 234 K CB 0.088 32.589 32.500 0.003 0.000 0.833 234 K HN 1.934 nan 8.250 nan 0.000 0.517 235 G N 1.439 110.244 108.800 0.008 0.000 2.182 235 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.248 235 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.248 235 G C 0.353 175.262 174.900 0.015 0.000 1.042 235 G CA -0.169 44.933 45.100 0.003 0.000 0.775 235 G HN 0.481 nan 8.290 nan 0.000 0.501 236 G N -1.200 107.615 108.800 0.025 0.000 2.535 236 G HA2 0.528 4.488 3.960 -0.001 0.000 0.282 236 G HA3 0.528 4.488 3.960 -0.001 0.000 0.282 236 G C 0.317 175.246 174.900 0.049 0.000 1.350 236 G CA -0.413 44.706 45.100 0.032 0.000 1.039 236 G HN 0.563 nan 8.290 nan 0.000 0.509 237 Q N -0.623 119.208 119.800 0.051 0.000 2.286 237 Q HA 0.338 4.677 4.340 -0.001 0.000 0.290 237 Q C 1.236 177.282 176.000 0.077 0.000 1.049 237 Q CA 1.133 56.975 55.803 0.065 0.000 0.923 237 Q CB 0.670 29.442 28.738 0.057 0.000 1.183 237 Q HN 1.129 nan 8.270 nan 0.000 0.383 238 G N 2.810 111.673 108.800 0.105 0.000 2.162 238 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.260 238 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.260 238 G C 0.180 175.211 174.900 0.219 0.000 0.976 238 G CA 0.388 45.577 45.100 0.148 0.000 0.655 238 G HN 0.721 nan 8.290 nan 0.000 0.533 239 E N -0.364 119.932 120.200 0.159 0.000 2.789 239 E HA 0.277 4.627 4.350 -0.001 0.000 0.208 239 E C 0.568 177.216 176.600 0.080 0.000 0.988 239 E CA -0.303 56.194 56.400 0.161 0.000 1.092 239 E CB 0.605 30.352 29.700 0.079 0.000 1.066 239 E HN 0.491 nan 8.360 nan 0.000 0.465 240 R N 0.681 121.191 120.500 0.016 0.000 2.628 240 R HA 0.523 4.862 4.340 -0.001 0.000 0.288 240 R C -1.039 174.979 176.300 -0.469 0.000 0.980 240 R CA -0.799 55.174 56.100 -0.212 0.000 0.891 240 R CB 1.782 31.999 30.300 -0.138 0.000 1.188 240 R HN -0.067 nan 8.270 nan 0.000 0.450 241 I N 2.730 122.892 120.570 -0.680 0.000 2.433 241 I HA 0.362 4.532 4.170 -0.001 0.000 0.292 241 I C -0.844 174.761 176.117 -0.853 0.000 1.001 241 I CA -0.493 60.382 61.300 -0.709 0.000 1.119 241 I CB 1.017 38.734 38.000 -0.473 0.000 1.289 241 I HN 0.437 nan 8.210 nan 0.000 0.438 242 Y N 2.529 122.557 120.300 -0.454 0.000 2.549 242 Y HA 0.537 5.087 4.550 -0.000 0.000 0.339 242 Y C 0.625 176.478 175.900 -0.078 0.000 1.053 242 Y CA -0.878 57.060 58.100 -0.270 0.000 1.105 242 Y CB 1.937 40.191 38.460 -0.343 0.000 1.258 242 Y HN 0.488 nan 8.280 nan 0.000 0.478 243 S N 0.179 115.976 115.700 0.161 0.000 2.548 243 S HA 0.049 4.519 4.470 -0.001 0.000 0.277 243 S C 1.095 175.840 174.600 0.242 0.000 1.315 243 S CA -0.061 58.228 58.200 0.148 0.000 1.050 243 S CB 0.349 63.597 63.200 0.080 0.000 0.918 243 S HN 0.852 nan 8.310 nan 0.000 0.497 244 T N 2.901 117.577 114.554 0.204 0.000 3.160 244 T HA 0.106 4.455 4.350 -0.001 0.000 0.257 244 T C 1.360 176.127 174.700 0.113 0.000 1.147 244 T CA 0.309 62.502 62.100 0.156 0.000 1.064 244 T CB -0.170 68.749 68.868 0.086 0.000 0.949 244 T HN 0.570 nan 8.240 nan 0.000 0.526 245 R N 0.995 121.539 120.500 0.074 0.000 2.275 245 R HA 0.396 4.735 4.340 -0.001 0.000 0.199 245 R C 1.651 177.951 176.300 0.001 0.000 0.989 245 R CA 0.454 56.549 56.100 -0.009 0.000 1.016 245 R CB -0.414 29.840 30.300 -0.077 0.000 0.918 245 R HN 0.585 nan 8.270 nan 0.000 0.473 246 G N 0.026 108.899 108.800 0.121 0.000 2.773 246 G HA2 0.472 4.432 3.960 -0.001 0.000 0.186 246 G HA3 0.472 4.432 3.960 -0.001 0.000 0.186 246 G C -0.048 175.017 174.900 0.275 0.000 1.411 246 G CA -0.448 44.770 45.100 0.198 0.000 1.054 246 G HN 0.191 nan 8.290 nan 0.000 0.579 247 I N -2.508 118.176 120.570 0.190 0.000 2.982 247 I HA 0.823 4.993 4.170 -0.001 0.000 0.312 247 I C 0.243 176.405 176.117 0.074 0.000 1.041 247 I CA -1.342 60.025 61.300 0.110 0.000 1.053 247 I CB 2.031 40.065 38.000 0.057 0.000 1.248 247 I HN 0.558 nan 8.210 nan 0.000 0.471 248 A N 3.393 126.228 122.820 0.025 0.000 2.351 248 A HA 0.562 4.881 4.320 -0.001 0.000 0.257 248 A C 0.220 177.772 177.584 -0.053 0.000 1.087 248 A CA -0.656 51.408 52.037 0.045 0.000 0.798 248 A CB 0.140 19.134 19.000 -0.010 0.000 1.033 248 A HN 0.774 nan 8.150 nan 0.000 0.488 249 I N -1.089 119.388 120.570 -0.155 0.000 3.138 249 I HA 0.321 4.491 4.170 -0.001 0.000 0.288 249 I C 0.388 176.468 176.117 -0.060 0.000 1.148 249 I CA -0.409 60.765 61.300 -0.209 0.000 1.315 249 I CB 0.035 37.819 38.000 -0.360 0.000 1.426 249 I HN 0.493 nan 8.210 nan 0.000 0.615 250 T N 4.968 119.499 114.554 -0.038 0.000 2.871 250 T HA 0.180 4.530 4.350 -0.001 0.000 0.296 250 T C 0.074 174.790 174.700 0.026 0.000 0.998 250 T CA -0.289 61.814 62.100 0.005 0.000 1.162 250 T CB -0.052 68.823 68.868 0.013 0.000 0.947 250 T HN 0.209 nan 8.240 nan 0.000 0.536 251 L N 4.094 125.345 121.223 0.048 0.000 2.426 251 L HA 0.369 4.709 4.340 -0.001 0.000 0.271 251 L C 0.844 177.755 176.870 0.068 0.000 1.169 251 L CA 0.300 55.181 54.840 0.069 0.000 0.836 251 L CB 0.665 42.782 42.059 0.097 0.000 1.112 251 L HN 0.875 nan 8.230 nan 0.000 0.465 252 S N 0.938 116.677 115.700 0.064 0.000 2.570 252 S HA 0.795 5.265 4.470 -0.001 0.000 0.286 252 S C 0.358 174.980 174.600 0.037 0.000 1.099 252 S CA -0.166 58.072 58.200 0.063 0.000 0.913 252 S CB 1.794 65.036 63.200 0.071 0.000 1.085 252 S HN 0.638 nan 8.310 nan 0.000 0.480 253 A N 0.648 123.479 122.820 0.018 0.000 1.943 253 A HA 0.286 4.605 4.320 -0.001 0.000 0.213 253 A C 0.781 178.154 177.584 -0.351 0.000 1.181 253 A CA 0.468 52.400 52.037 -0.176 0.000 0.653 253 A CB -0.606 18.242 19.000 -0.254 0.000 0.833 253 A HN 0.868 nan 8.150 nan 0.000 0.451 254 Y N -0.164 120.159 120.300 0.040 0.000 2.660 254 Y HA 0.382 4.932 4.550 -0.001 0.000 0.254 254 Y C 1.387 177.302 175.900 0.024 0.000 1.176 254 Y CA -0.639 57.479 58.100 0.031 0.000 1.195 254 Y CB 0.127 38.605 38.460 0.029 0.000 1.190 254 Y HN 0.268 nan 8.280 nan 0.000 0.535 255 G N 0.079 108.950 108.800 0.118 0.000 2.527 255 G HA2 0.441 4.401 3.960 -0.001 0.000 0.248 255 G HA3 0.441 4.401 3.960 -0.001 0.000 0.248 255 G C 0.464 175.398 174.900 0.057 0.000 1.231 255 G CA 0.276 45.428 45.100 0.086 0.000 0.838 255 G HN 0.353 nan 8.290 nan 0.000 0.570 256 G N -1.163 107.668 108.800 0.051 0.000 3.039 256 G HA2 0.792 4.751 3.960 -0.001 0.000 0.159 256 G HA3 0.792 4.751 3.960 -0.001 0.000 0.159 256 G C 0.453 175.369 174.900 0.026 0.000 1.284 256 G CA 0.121 45.240 45.100 0.032 0.000 0.996 256 G HN 2.030 nan 8.290 nan 0.000 0.592 257 G N -1.596 107.213 108.800 0.014 0.000 2.787 257 G HA2 0.003 3.963 3.960 -0.001 0.000 0.685 257 G HA3 0.003 3.963 3.960 -0.001 0.000 0.685 257 G C 0.625 175.502 174.900 -0.038 0.000 1.437 257 G CA 0.164 45.270 45.100 0.009 0.000 0.872 257 G HN 1.240 nan 8.290 nan 0.000 0.566 258 I N -0.226 120.283 120.570 -0.101 0.000 2.493 258 I HA 0.164 4.334 4.170 -0.001 0.000 0.254 258 I C 1.532 177.419 176.117 -0.382 0.000 1.160 258 I CA 1.084 62.219 61.300 -0.275 0.000 1.445 258 I CB -0.219 37.537 38.000 -0.406 0.000 1.086 258 I HN 0.384 nan 8.210 nan 0.000 0.433 259 F N 1.448 121.376 119.950 -0.037 0.000 2.987 259 F HA 0.502 5.029 4.527 -0.001 0.000 0.302 259 F C 1.045 176.802 175.800 -0.071 0.000 1.221 259 F CA -0.540 57.431 58.000 -0.048 0.000 1.307 259 F CB -0.958 38.024 39.000 -0.031 0.000 1.108 259 F HN -0.080 nan 8.300 nan 0.000 0.521 260 A N 0.995 123.820 122.820 0.007 0.000 2.546 260 A HA 0.239 4.559 4.320 -0.001 0.000 0.243 260 A C 1.345 178.870 177.584 -0.099 0.000 1.063 260 A CA 0.228 52.246 52.037 -0.032 0.000 0.757 260 A CB 0.076 19.041 19.000 -0.058 0.000 0.991 260 A HN 0.778 nan 8.150 nan 0.000 0.503 261 K N -0.541 119.834 120.400 -0.041 0.000 3.471 261 K HA -0.244 4.076 4.320 -0.001 0.000 0.289 261 K C 1.214 177.808 176.600 -0.011 0.000 0.879 261 K CA 2.173 58.436 56.287 -0.040 0.000 1.257 261 K CB -1.982 30.472 32.500 -0.076 0.000 1.334 261 K HN 1.128 nan 8.250 nan 0.000 0.491 262 T N -1.879 112.661 114.554 -0.024 0.000 2.978 262 T HA 0.402 4.752 4.350 -0.001 0.000 0.248 262 T C 0.876 175.673 174.700 0.162 0.000 1.018 262 T CA 1.164 63.310 62.100 0.078 0.000 1.026 262 T CB 0.996 69.911 68.868 0.079 0.000 1.032 262 T HN 0.994 nan 8.240 nan 0.000 0.485 263 G N -0.028 108.841 108.800 0.116 0.000 2.758 263 G HA2 0.326 4.286 3.960 -0.001 0.000 0.686 263 G HA3 0.326 4.286 3.960 -0.001 0.000 0.686 263 G C -0.085 174.746 174.900 -0.115 0.000 1.389 263 G CA -0.570 44.550 45.100 0.034 0.000 0.845 263 G HN 0.995 nan 8.290 nan 0.000 0.572 264 G N -0.780 107.672 108.800 -0.580 0.000 2.410 264 G HA2 0.747 4.707 3.960 -0.001 0.000 0.330 264 G HA3 0.747 4.707 3.960 -0.001 0.000 0.330 264 G C -1.155 173.175 174.900 -0.950 0.000 1.142 264 G CA -0.652 43.783 45.100 -1.108 0.000 0.902 264 G HN 0.813 nan 8.290 nan 0.000 0.491 265 Y N -0.030 120.104 120.300 -0.277 0.000 2.442 265 Y HA 0.357 4.906 4.550 -0.001 0.000 0.344 265 Y C 0.092 175.932 175.900 -0.100 0.000 0.976 265 Y CA -0.880 57.159 58.100 -0.101 0.000 1.040 265 Y CB 2.496 40.940 38.460 -0.026 0.000 1.228 265 Y HN 0.370 nan 8.280 nan 0.000 0.451 266 L N 4.676 125.923 121.223 0.040 0.000 2.369 266 L HA 0.449 4.789 4.340 -0.001 0.000 0.279 266 L C -1.220 175.690 176.870 0.067 0.000 1.108 266 L CA -0.329 54.526 54.840 0.026 0.000 0.852 266 L CB 0.059 42.117 42.059 -0.001 0.000 1.169 266 L HN 0.463 nan 8.230 nan 0.000 0.452 267 V N 4.955 124.904 119.914 0.057 0.000 2.443 267 V HA 0.292 4.412 4.120 -0.001 0.000 0.293 267 V C 0.051 176.166 176.094 0.034 0.000 1.021 267 V CA -0.935 61.395 62.300 0.050 0.000 0.848 267 V CB 1.429 33.284 31.823 0.053 0.000 0.998 267 V HN 0.862 nan 8.190 nan 0.000 0.424 268 N N 4.018 122.734 118.700 0.026 0.000 2.714 268 N HA -0.227 4.513 4.740 -0.001 0.000 0.252 268 N C 1.246 176.768 175.510 0.020 0.000 1.014 268 N CA 1.691 54.753 53.050 0.020 0.000 0.735 268 N CB -0.952 37.547 38.487 0.019 0.000 0.924 268 N HN 1.570 nan 8.380 nan 0.000 0.540 269 G N -1.884 106.927 108.800 0.018 0.000 2.176 269 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.253 269 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.253 269 G C 0.065 174.978 174.900 0.022 0.000 0.979 269 G CA 0.939 46.049 45.100 0.016 0.000 0.641 269 G HN 0.574 nan 8.290 nan 0.000 0.530 270 K N 0.332 120.751 120.400 0.031 0.000 2.350 270 K HA 0.669 4.989 4.320 -0.001 0.000 0.241 270 K C -0.099 176.533 176.600 0.052 0.000 0.994 270 K CA -0.184 56.130 56.287 0.044 0.000 0.839 270 K CB 1.723 34.253 32.500 0.050 0.000 1.244 270 K HN 0.261 nan 8.250 nan 0.000 0.443 271 T N -0.555 114.046 114.554 0.080 0.000 2.771 271 T HA 0.581 4.931 4.350 -0.001 0.000 0.281 271 T C -0.356 174.469 174.700 0.207 0.000 0.982 271 T CA -0.984 61.166 62.100 0.084 0.000 0.978 271 T CB 0.717 69.645 68.868 0.101 0.000 0.930 271 T HN 0.767 nan 8.240 nan 0.000 0.447 272 R N 1.449 122.054 120.500 0.175 0.000 2.799 272 R HA 0.646 4.986 4.340 -0.001 0.000 0.270 272 R C -0.681 175.793 176.300 0.290 0.000 1.010 272 R CA -1.330 54.932 56.100 0.271 0.000 0.916 272 R CB 1.602 31.992 30.300 0.151 0.000 1.228 272 R HN 0.722 nan 8.270 nan 0.000 0.469 273 K N 1.338 121.948 120.400 0.350 0.000 2.127 273 K HA 0.378 4.697 4.320 -0.001 0.000 0.240 273 K C -0.450 176.282 176.600 0.219 0.000 1.024 273 K CA -0.834 55.635 56.287 0.304 0.000 0.918 273 K CB 0.678 33.321 32.500 0.237 0.000 1.108 273 K HN 0.380 nan 8.250 nan 0.000 0.485 274 L N 1.067 122.411 121.223 0.202 0.000 2.418 274 L HA 0.169 4.509 4.340 -0.001 0.000 0.265 274 L C 0.973 178.026 176.870 0.304 0.000 1.143 274 L CA -0.778 54.166 54.840 0.173 0.000 0.809 274 L CB 0.531 42.647 42.059 0.095 0.000 1.124 274 L HN 0.624 nan 8.230 nan 0.000 0.456 275 H N 3.003 122.161 119.070 0.146 0.000 2.629 275 H HA 0.094 4.649 4.556 -0.001 0.000 0.357 275 H C -1.874 173.514 175.328 0.100 0.000 1.121 275 H CA -1.432 54.705 56.048 0.148 0.000 1.406 275 H CB 1.967 31.767 29.762 0.063 0.000 1.456 275 H HN 0.313 nan 8.280 nan 0.000 0.579 276 P HA -0.186 nan 4.420 nan 0.000 0.217 276 P C 1.467 178.702 177.300 -0.108 0.000 1.151 276 P CA 1.723 64.678 63.100 -0.242 0.000 0.849 276 P CB 0.123 31.596 31.700 -0.379 0.000 0.787 277 R N 0.339 120.971 120.500 0.220 0.000 2.092 277 R HA -0.123 4.217 4.340 -0.001 0.000 0.231 277 R C 2.018 178.288 176.300 -0.050 0.000 1.119 277 R CA 1.556 57.712 56.100 0.093 0.000 0.970 277 R CB -0.686 29.718 30.300 0.174 0.000 0.864 277 R HN 0.193 nan 8.270 nan 0.000 0.440 278 E N -0.698 119.514 120.200 0.020 0.000 2.106 278 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 278 E C 2.107 178.630 176.600 -0.129 0.000 0.984 278 E CA 1.350 57.718 56.400 -0.053 0.000 0.806 278 E CB -0.134 29.558 29.700 -0.013 0.000 0.750 278 E HN 0.376 nan 8.360 nan 0.000 0.458 279 C N 1.006 120.220 119.300 -0.143 0.000 2.413 279 C HA -0.174 4.286 4.460 -0.001 0.000 0.276 279 C C 2.934 177.586 174.990 -0.562 0.000 1.248 279 C CA 0.893 59.768 59.018 -0.237 0.000 1.742 279 C CB -1.078 26.596 27.740 -0.110 0.000 2.017 279 C HN 0.535 nan 8.230 nan 0.000 0.481 280 A N 0.652 122.867 122.820 -1.009 0.000 1.892 280 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 280 A C 2.225 179.649 177.584 -0.266 0.000 1.188 280 A CA 1.890 53.310 52.037 -1.028 0.000 0.631 280 A CB -0.583 18.011 19.000 -0.678 0.000 0.822 280 A HN 0.686 nan 8.150 nan 0.000 0.447 281 R N -0.994 119.394 120.500 -0.186 0.000 2.073 281 R HA -0.068 4.272 4.340 -0.001 0.000 0.234 281 R C 1.973 178.239 176.300 -0.057 0.000 1.134 281 R CA 1.423 57.478 56.100 -0.075 0.000 0.952 281 R CB -0.561 29.696 30.300 -0.072 0.000 0.850 281 R HN 0.372 nan 8.270 nan 0.000 0.433 282 V N 1.029 120.893 119.914 -0.084 0.000 2.720 282 V HA -0.177 3.942 4.120 -0.001 0.000 0.256 282 V C 1.884 177.978 176.094 -0.000 0.000 1.082 282 V CA 1.281 63.548 62.300 -0.054 0.000 1.101 282 V CB -0.214 31.566 31.823 -0.072 0.000 0.693 282 V HN 0.335 nan 8.190 nan 0.000 0.479 283 M N -0.604 119.019 119.600 0.038 0.000 2.495 283 M HA 0.295 4.775 4.480 -0.001 0.000 0.237 283 M C 1.687 178.072 176.300 0.142 0.000 1.131 283 M CA 0.933 56.327 55.300 0.157 0.000 1.032 283 M CB -0.536 32.272 32.600 0.346 0.000 1.513 283 M HN 0.476 nan 8.290 nan 0.000 0.488 284 G N 0.589 109.427 108.800 0.064 0.000 2.143 284 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.248 284 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.248 284 G C -0.271 174.596 174.900 -0.055 0.000 0.991 284 G CA -0.138 44.953 45.100 -0.015 0.000 0.689 284 G HN 0.449 nan 8.290 nan 0.000 0.522 285 Y N 1.666 121.934 120.300 -0.053 0.000 2.425 285 Y HA 0.406 4.955 4.550 -0.000 0.000 0.331 285 Y C -1.014 174.888 175.900 0.003 0.000 1.157 285 Y CA -1.419 56.663 58.100 -0.031 0.000 1.372 285 Y CB 0.730 39.163 38.460 -0.044 0.000 1.253 285 Y HN 0.073 nan 8.280 nan 0.000 0.536 286 P HA 0.018 nan 4.420 nan 0.000 0.274 286 P C -0.217 177.180 177.300 0.161 0.000 1.231 286 P CA -0.198 62.974 63.100 0.119 0.000 0.790 286 P CB 1.167 32.926 31.700 0.099 0.000 0.951 287 D N 0.380 120.838 120.400 0.096 0.000 2.263 287 D HA -0.123 4.516 4.640 -0.001 0.000 0.208 287 D C 1.812 178.169 176.300 0.095 0.000 0.971 287 D CA 1.469 55.520 54.000 0.084 0.000 0.867 287 D CB -0.330 40.495 40.800 0.041 0.000 0.929 287 D HN 0.419 nan 8.370 nan 0.000 0.492 288 S N -0.949 114.806 115.700 0.092 0.000 2.481 288 S HA -0.155 4.314 4.470 -0.001 0.000 0.231 288 S C 0.897 175.534 174.600 0.062 0.000 0.996 288 S CA -0.234 57.999 58.200 0.056 0.000 0.942 288 S CB -0.581 62.639 63.200 0.035 0.000 0.768 288 S HN 0.266 nan 8.310 nan 0.000 0.520 289 Y N 3.366 123.700 120.300 0.056 0.000 2.526 289 Y HA 0.253 4.803 4.550 -0.001 0.000 0.330 289 Y C 0.191 176.124 175.900 0.056 0.000 1.156 289 Y CA -0.178 57.967 58.100 0.075 0.000 1.419 289 Y CB 0.401 39.012 38.460 0.252 0.000 1.250 289 Y HN 0.071 nan 8.280 nan 0.000 0.540 290 K N 6.399 126.552 120.400 -0.412 0.000 2.262 290 K HA 0.360 4.679 4.320 -0.001 0.000 0.282 290 K C -0.726 175.837 176.600 -0.062 0.000 1.066 290 K CA -0.759 55.406 56.287 -0.204 0.000 0.901 290 K CB 0.869 33.203 32.500 -0.277 0.000 1.089 290 K HN 0.533 nan 8.250 nan 0.000 0.476 291 V N 0.716 120.704 119.914 0.123 0.000 2.732 291 V HA 0.128 4.248 4.120 -0.001 0.000 0.297 291 V C 0.479 176.630 176.094 0.095 0.000 1.060 291 V CA -0.664 61.762 62.300 0.210 0.000 1.038 291 V CB 0.963 32.946 31.823 0.266 0.000 1.003 291 V HN 0.762 nan 8.190 nan 0.000 0.481 292 H N 6.376 125.458 119.070 0.021 0.000 3.001 292 H HA 0.160 4.716 4.556 -0.001 0.000 0.334 292 H C -1.567 173.745 175.328 -0.026 0.000 1.034 292 H CA -0.577 55.467 56.048 -0.008 0.000 1.420 292 H CB 1.861 31.611 29.762 -0.021 0.000 1.405 292 H HN 0.639 nan 8.280 nan 0.000 0.593 293 P HA -0.117 nan 4.420 nan 0.000 0.222 293 P C 0.522 177.831 177.300 0.015 0.000 1.147 293 P CA 0.604 63.626 63.100 -0.131 0.000 0.790 293 P CB 0.239 31.822 31.700 -0.196 0.000 0.780 294 S N -0.199 115.654 115.700 0.256 0.000 2.422 294 S HA 0.154 4.624 4.470 -0.001 0.000 0.283 294 S C 1.461 176.074 174.600 0.022 0.000 1.163 294 S CA -0.250 58.027 58.200 0.128 0.000 1.054 294 S CB -0.033 63.197 63.200 0.050 0.000 0.967 294 S HN 0.056 nan 8.310 nan 0.000 0.499 295 T N 3.760 118.278 114.554 -0.060 0.000 2.788 295 T HA -0.121 4.228 4.350 -0.001 0.000 0.268 295 T C 2.066 176.667 174.700 -0.165 0.000 1.044 295 T CA 2.131 64.120 62.100 -0.186 0.000 1.139 295 T CB -0.494 68.271 68.868 -0.171 0.000 0.867 295 T HN 0.683 nan 8.240 nan 0.000 0.454 296 S N -0.039 115.636 115.700 -0.043 0.000 2.359 296 S HA -0.159 4.311 4.470 -0.001 0.000 0.224 296 S C 2.192 176.747 174.600 -0.074 0.000 1.035 296 S CA 1.420 59.624 58.200 0.007 0.000 1.018 296 S CB -0.439 62.737 63.200 -0.039 0.000 0.876 296 S HN 0.526 nan 8.310 nan 0.000 0.448 297 Q N 0.665 120.345 119.800 -0.200 0.000 2.123 297 Q HA 0.118 4.457 4.340 -0.001 0.000 0.199 297 Q C 2.588 178.464 176.000 -0.208 0.000 0.966 297 Q CA 1.286 56.909 55.803 -0.300 0.000 0.845 297 Q CB -1.023 27.345 28.738 -0.616 0.000 0.907 297 Q HN 0.653 nan 8.270 nan 0.000 0.439 298 A N 0.451 123.184 122.820 -0.146 0.000 1.892 298 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 298 A C 1.908 179.489 177.584 -0.005 0.000 1.188 298 A CA 1.673 53.650 52.037 -0.100 0.000 0.631 298 A CB -0.996 17.960 19.000 -0.073 0.000 0.822 298 A HN 0.329 nan 8.150 nan 0.000 0.447 299 Y N -0.083 120.243 120.300 0.042 0.000 2.181 299 Y HA -0.172 4.377 4.550 -0.001 0.000 0.288 299 Y C 2.412 178.308 175.900 -0.007 0.000 1.146 299 Y CA 1.576 59.713 58.100 0.062 0.000 1.164 299 Y CB -0.425 38.048 38.460 0.023 0.000 0.982 299 Y HN 0.373 nan 8.280 nan 0.000 0.515 300 K N 0.349 120.784 120.400 0.058 0.000 2.032 300 K HA -0.264 4.056 4.320 -0.001 0.000 0.209 300 K C 1.942 178.476 176.600 -0.110 0.000 1.048 300 K CA 1.979 58.206 56.287 -0.099 0.000 0.927 300 K CB -0.141 32.242 32.500 -0.196 0.000 0.712 300 K HN 0.411 nan 8.250 nan 0.000 0.441 301 Q N -0.593 119.117 119.800 -0.150 0.000 2.050 301 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 301 Q C 2.048 177.885 176.000 -0.272 0.000 0.980 301 Q CA 1.822 57.485 55.803 -0.233 0.000 0.840 301 Q CB -0.150 28.378 28.738 -0.350 0.000 0.898 301 Q HN 0.254 nan 8.270 nan 0.000 0.424 302 F N 0.055 119.960 119.950 -0.075 0.000 2.186 302 F HA -0.057 4.470 4.527 -0.001 0.000 0.299 302 F C 2.300 178.092 175.800 -0.013 0.000 1.090 302 F CA 1.257 59.202 58.000 -0.092 0.000 1.307 302 F CB -0.823 38.118 39.000 -0.097 0.000 1.019 302 F HN 0.139 nan 8.300 nan 0.000 0.489 303 G N -0.783 108.111 108.800 0.156 0.000 2.443 303 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.219 303 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.219 303 G C 1.571 176.510 174.900 0.067 0.000 1.131 303 G CA 0.709 45.870 45.100 0.102 0.000 0.775 303 G HN 0.227 nan 8.290 nan 0.000 0.547 304 N N -0.229 118.493 118.700 0.037 0.000 2.412 304 N HA 0.106 4.846 4.740 -0.001 0.000 0.184 304 N C 1.223 176.775 175.510 0.070 0.000 1.101 304 N CA 0.056 53.136 53.050 0.050 0.000 0.881 304 N CB 0.295 38.805 38.487 0.038 0.000 0.969 304 N HN 0.230 nan 8.380 nan 0.000 0.459 305 S N -0.806 114.946 115.700 0.086 0.000 2.607 305 S HA 0.497 4.967 4.470 -0.001 0.000 0.272 305 S C -0.052 174.627 174.600 0.131 0.000 1.166 305 S CA -0.605 57.675 58.200 0.132 0.000 1.021 305 S CB 0.524 63.825 63.200 0.167 0.000 1.113 305 S HN -0.010 nan 8.310 nan 0.000 0.531 306 V N -0.219 119.779 119.914 0.140 0.000 2.815 306 V HA 0.720 4.840 4.120 -0.001 0.000 0.314 306 V C -0.523 175.602 176.094 0.053 0.000 1.064 306 V CA -0.911 61.413 62.300 0.041 0.000 0.952 306 V CB 1.355 33.095 31.823 -0.139 0.000 1.020 306 V HN 0.486 nan 8.190 nan 0.000 0.439 307 V N 4.958 124.890 119.914 0.030 0.000 2.405 307 V HA 0.146 4.265 4.120 -0.001 0.000 0.264 307 V C 1.510 177.532 176.094 -0.119 0.000 1.048 307 V CA -0.214 62.087 62.300 0.002 0.000 0.966 307 V CB 0.520 32.367 31.823 0.040 0.000 1.015 307 V HN 0.807 nan 8.190 nan 0.000 0.477 308 I N 4.442 124.886 120.570 -0.211 0.000 2.151 308 I HA -0.201 3.968 4.170 -0.001 0.000 0.243 308 I C 2.090 178.050 176.117 -0.262 0.000 1.080 308 I CA 1.596 62.710 61.300 -0.309 0.000 1.339 308 I CB -1.292 36.465 38.000 -0.406 0.000 1.039 308 I HN 0.624 nan 8.210 nan 0.000 0.409 309 N N 0.936 119.506 118.700 -0.217 0.000 2.094 309 N HA -0.147 4.592 4.740 -0.001 0.000 0.191 309 N C 1.964 177.262 175.510 -0.354 0.000 1.023 309 N CA 1.204 54.076 53.050 -0.296 0.000 0.857 309 N CB -0.818 37.600 38.487 -0.115 0.000 1.013 309 N HN 0.200 nan 8.380 nan 0.000 0.426 310 V N 1.149 120.961 119.914 -0.170 0.000 2.295 310 V HA -0.173 3.947 4.120 -0.001 0.000 0.246 310 V C 2.189 178.137 176.094 -0.243 0.000 1.049 310 V CA 1.325 63.496 62.300 -0.214 0.000 1.024 310 V CB -0.659 30.997 31.823 -0.278 0.000 0.648 310 V HN 0.295 nan 8.190 nan 0.000 0.447 311 L N -0.625 120.469 121.223 -0.214 0.000 2.131 311 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 311 L C 2.663 179.512 176.870 -0.035 0.000 1.092 311 L CA 1.501 56.286 54.840 -0.091 0.000 0.759 311 L CB -0.674 41.194 42.059 -0.319 0.000 0.903 311 L HN 0.405 nan 8.230 nan 0.000 0.435 312 Q N -0.799 118.892 119.800 -0.183 0.000 2.050 312 Q HA -0.210 4.130 4.340 -0.001 0.000 0.202 312 Q C 2.252 178.206 176.000 -0.077 0.000 0.980 312 Q CA 1.727 57.424 55.803 -0.176 0.000 0.840 312 Q CB -0.199 28.336 28.738 -0.339 0.000 0.898 312 Q HN 0.427 nan 8.270 nan 0.000 0.424 313 Y N 0.523 120.822 120.300 -0.001 0.000 2.165 313 Y HA -0.214 4.336 4.550 -0.001 0.000 0.286 313 Y C 2.076 177.987 175.900 0.018 0.000 1.155 313 Y CA 0.832 58.932 58.100 -0.001 0.000 1.164 313 Y CB -0.526 37.913 38.460 -0.035 0.000 0.978 313 Y HN 0.107 nan 8.280 nan 0.000 0.513 314 I N -0.469 120.168 120.570 0.112 0.000 2.202 314 I HA -0.298 3.872 4.170 -0.001 0.000 0.242 314 I C 2.599 178.731 176.117 0.025 0.000 1.091 314 I CA 1.219 62.544 61.300 0.042 0.000 1.368 314 I CB -0.730 37.242 38.000 -0.048 0.000 1.058 314 I HN 0.153 nan 8.210 nan 0.000 0.410 315 A N 0.152 123.013 122.820 0.069 0.000 1.908 315 A HA -0.294 4.026 4.320 -0.001 0.000 0.218 315 A C 2.323 179.970 177.584 0.104 0.000 1.181 315 A CA 1.658 53.739 52.037 0.073 0.000 0.627 315 A CB -1.111 17.976 19.000 0.145 0.000 0.818 315 A HN 0.523 nan 8.150 nan 0.000 0.445 316 Y N 1.284 121.609 120.300 0.043 0.000 2.224 316 Y HA -0.224 4.326 4.550 -0.001 0.000 0.289 316 Y C 2.136 178.071 175.900 0.059 0.000 1.146 316 Y CA 2.128 60.261 58.100 0.055 0.000 1.182 316 Y CB -0.182 38.325 38.460 0.078 0.000 0.983 316 Y HN 0.358 nan 8.280 nan 0.000 0.524 317 N N 0.281 119.147 118.700 0.276 0.000 2.188 317 N HA -0.141 4.598 4.740 -0.001 0.000 0.184 317 N C 1.886 177.537 175.510 0.235 0.000 1.018 317 N CA 1.672 54.827 53.050 0.175 0.000 0.858 317 N CB -0.409 38.089 38.487 0.017 0.000 0.989 317 N HN 0.420 nan 8.380 nan 0.000 0.426 318 I N 0.384 121.115 120.570 0.268 0.000 2.163 318 I HA -0.201 3.968 4.170 -0.001 0.000 0.243 318 I C 2.356 178.565 176.117 0.153 0.000 1.085 318 I CA 1.426 62.868 61.300 0.237 0.000 1.347 318 I CB -0.688 37.287 38.000 -0.042 0.000 1.044 318 I HN 0.170 nan 8.210 nan 0.000 0.408 319 G N -0.039 108.781 108.800 0.034 0.000 2.418 319 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 319 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 319 G C 1.755 176.616 174.900 -0.065 0.000 1.158 319 G CA 1.000 46.076 45.100 -0.040 0.000 0.771 319 G HN 0.370 nan 8.290 nan 0.000 0.545 320 S N 0.881 116.520 115.700 -0.103 0.000 2.359 320 S HA -0.126 4.344 4.470 -0.001 0.000 0.224 320 S C 2.748 177.351 174.600 0.005 0.000 1.035 320 S CA 1.501 59.659 58.200 -0.071 0.000 1.018 320 S CB -0.316 62.860 63.200 -0.040 0.000 0.876 320 S HN 0.380 nan 8.310 nan 0.000 0.448 321 S N 1.715 117.427 115.700 0.019 0.000 2.368 321 S HA 0.043 4.512 4.470 -0.001 0.000 0.225 321 S C 1.838 176.436 174.600 -0.003 0.000 1.030 321 S CA 0.921 59.108 58.200 -0.022 0.000 0.999 321 S CB -0.473 62.655 63.200 -0.120 0.000 0.844 321 S HN 0.353 nan 8.310 nan 0.000 0.459 322 L N 1.625 122.869 121.223 0.036 0.000 2.083 322 L HA -0.120 4.220 4.340 -0.001 0.000 0.209 322 L C 1.837 178.721 176.870 0.023 0.000 1.083 322 L CA 0.906 55.773 54.840 0.045 0.000 0.752 322 L CB -0.575 41.538 42.059 0.089 0.000 0.899 322 L HN 0.269 nan 8.230 nan 0.000 0.433 323 N N -0.441 118.276 118.700 0.029 0.000 2.463 323 N HA -0.060 4.679 4.740 -0.001 0.000 0.181 323 N C 0.257 175.790 175.510 0.037 0.000 1.078 323 N CA 0.322 53.380 53.050 0.015 0.000 0.902 323 N CB 0.031 38.520 38.487 0.003 0.000 0.970 323 N HN 0.108 nan 8.380 nan 0.000 0.451 324 F N 2.254 122.162 119.950 -0.069 0.000 2.464 324 F HA 0.192 4.719 4.527 -0.000 0.000 0.353 324 F C 0.074 175.826 175.800 -0.081 0.000 1.191 324 F CA -0.269 57.690 58.000 -0.069 0.000 1.147 324 F CB 0.102 39.062 39.000 -0.068 0.000 1.294 324 F HN -0.305 nan 8.300 nan 0.000 0.583 325 K N 7.288 127.366 120.400 -0.537 0.000 3.029 325 K HA 0.247 4.566 4.320 -0.001 0.000 0.169 325 K C -2.341 173.923 176.600 -0.560 0.000 1.090 325 K CA -1.434 54.579 56.287 -0.457 0.000 0.883 325 K CB 0.569 32.899 32.500 -0.283 0.000 1.080 325 K HN 0.415 nan 8.250 nan 0.000 0.613 326 P HA 0.065 nan 4.420 nan 0.000 0.274 326 P C -0.243 176.861 177.300 -0.326 0.000 1.246 326 P CA -0.201 62.614 63.100 -0.475 0.000 0.795 326 P CB 0.638 32.067 31.700 -0.452 0.000 1.006 327 Y N 0.000 120.213 120.300 -0.145 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.045 58.100 -0.092 0.000 1.940 327 Y CB 0.000 38.421 38.460 -0.065 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758