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 2z6u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMAN 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 0.000 176.253 176.300 -0.079 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.101 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.135 0.000 1.302 2 I N 1.581 122.078 120.570 -0.121 0.000 2.664 2 I HA 0.430 4.600 4.170 -0.001 0.000 0.308 2 I C -0.028 176.036 176.117 -0.088 0.000 0.984 2 I CA 0.013 61.254 61.300 -0.099 0.000 1.213 2 I CB 1.748 39.663 38.000 -0.140 0.000 1.379 2 I HN 0.766 nan 8.210 nan 0.000 0.501 3 E N 5.245 125.410 120.200 -0.060 0.000 2.301 3 E HA 0.424 4.774 4.350 -0.001 0.000 0.275 3 E C -1.302 175.266 176.600 -0.053 0.000 1.030 3 E CA -0.327 56.047 56.400 -0.043 0.000 0.852 3 E CB 0.824 30.509 29.700 -0.025 0.000 1.060 3 E HN 0.426 nan 8.360 nan 0.000 0.401 4 I N 4.979 125.532 120.570 -0.029 0.000 2.439 4 I HA 0.149 4.319 4.170 -0.001 0.000 0.285 4 I C 0.897 177.030 176.117 0.028 0.000 1.021 4 I CA -0.673 60.620 61.300 -0.013 0.000 1.091 4 I CB 1.641 39.654 38.000 0.021 0.000 1.242 4 I HN 0.439 nan 8.210 nan 0.000 0.439 5 K N 2.938 123.354 120.400 0.027 0.000 2.137 5 K HA 0.032 4.352 4.320 -0.001 0.000 0.202 5 K C -0.231 176.418 176.600 0.081 0.000 1.052 5 K CA 0.982 57.295 56.287 0.043 0.000 0.961 5 K CB -0.040 32.475 32.500 0.025 0.000 0.741 5 K HN 0.614 nan 8.250 nan 0.000 0.452 6 D N 2.098 122.584 120.400 0.144 0.000 2.428 6 D HA 0.073 4.712 4.640 -0.001 0.000 0.221 6 D C -0.450 175.960 176.300 0.183 0.000 1.123 6 D CA -0.308 53.793 54.000 0.169 0.000 0.869 6 D CB 0.763 41.696 40.800 0.221 0.000 1.032 6 D HN -0.308 nan 8.370 nan 0.000 0.506 7 K N 3.012 123.469 120.400 0.095 0.000 2.054 7 K HA -0.007 4.312 4.320 -0.001 0.000 0.242 7 K C 0.879 177.479 176.600 -0.001 0.000 1.157 7 K CA -0.066 56.259 56.287 0.062 0.000 1.079 7 K CB 0.340 32.870 32.500 0.051 0.000 1.331 7 K HN 0.419 nan 8.250 nan 0.000 0.317 8 Q N 0.569 120.316 119.800 -0.088 0.000 2.248 8 Q HA -0.116 4.224 4.340 -0.001 0.000 0.208 8 Q C 1.273 177.221 176.000 -0.086 0.000 0.984 8 Q CA 1.190 56.883 55.803 -0.183 0.000 0.875 8 Q CB -0.024 28.441 28.738 -0.454 0.000 0.910 8 Q HN 0.521 nan 8.270 nan 0.000 0.433 9 L N 0.811 122.010 121.223 -0.040 0.000 2.700 9 L HA 0.132 4.472 4.340 -0.001 0.000 0.234 9 L C 0.251 177.141 176.870 0.033 0.000 1.156 9 L CA -0.306 54.533 54.840 -0.001 0.000 0.946 9 L CB -0.032 42.026 42.059 -0.001 0.000 1.216 9 L HN -0.106 nan 8.230 nan 0.000 0.493 10 T N 0.602 115.173 114.554 0.028 0.000 2.934 10 T HA 0.236 4.586 4.350 -0.001 0.000 0.306 10 T C 1.352 176.079 174.700 0.045 0.000 1.042 10 T CA 1.042 63.167 62.100 0.042 0.000 1.145 10 T CB 1.110 69.998 68.868 0.033 0.000 0.982 10 T HN 0.610 nan 8.240 nan 0.000 0.544 11 G N 2.160 110.994 108.800 0.057 0.000 2.284 11 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.247 11 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.247 11 G C 0.134 175.076 174.900 0.069 0.000 1.012 11 G CA -0.216 44.917 45.100 0.054 0.000 0.618 11 G HN 0.660 nan 8.290 nan 0.000 0.521 12 L N 1.408 122.683 121.223 0.086 0.000 2.350 12 L HA 0.596 4.935 4.340 -0.001 0.000 0.275 12 L C 1.039 178.014 176.870 0.174 0.000 1.099 12 L CA -0.856 54.053 54.840 0.114 0.000 0.808 12 L CB 1.107 43.230 42.059 0.107 0.000 1.149 12 L HN 0.497 nan 8.230 nan 0.000 0.442 13 R N 2.312 122.923 120.500 0.184 0.000 2.514 13 R HA 0.718 5.057 4.340 -0.001 0.000 0.301 13 R C -1.037 175.448 176.300 0.308 0.000 0.962 13 R CA -0.674 55.552 56.100 0.211 0.000 0.882 13 R CB 1.453 31.821 30.300 0.113 0.000 1.143 13 R HN 0.391 nan 8.270 nan 0.000 0.452 14 F N 0.572 120.580 119.950 0.097 0.000 2.631 14 F HA 0.692 5.218 4.527 -0.001 0.000 0.328 14 F C -1.122 174.679 175.800 0.001 0.000 1.067 14 F CA -1.848 56.206 58.000 0.090 0.000 0.969 14 F CB 1.170 40.224 39.000 0.089 0.000 1.332 14 F HN 0.203 nan 8.300 nan 0.000 0.490 15 I N 1.641 122.202 120.570 -0.014 0.000 2.404 15 I HA 0.244 4.414 4.170 -0.001 0.000 0.293 15 I C -0.992 175.105 176.117 -0.033 0.000 0.992 15 I CA -0.495 60.682 61.300 -0.206 0.000 1.149 15 I CB 1.294 38.990 38.000 -0.507 0.000 1.315 15 I HN 0.642 nan 8.210 nan 0.000 0.446 16 D N 7.216 127.535 120.400 -0.135 0.000 2.493 16 D HA 0.374 5.014 4.640 -0.001 0.000 0.235 16 D C -0.491 175.664 176.300 -0.241 0.000 1.117 16 D CA -0.196 53.756 54.000 -0.080 0.000 0.930 16 D CB 0.214 41.014 40.800 0.000 0.000 1.010 16 D HN 0.295 nan 8.370 nan 0.000 0.514 17 L N 2.641 123.725 121.223 -0.231 0.000 2.375 17 L HA 0.329 4.669 4.340 -0.001 0.000 0.271 17 L C 0.452 177.188 176.870 -0.222 0.000 1.107 17 L CA -0.941 53.688 54.840 -0.352 0.000 0.806 17 L CB 0.449 42.321 42.059 -0.311 0.000 1.146 17 L HN 0.331 nan 8.230 nan 0.000 0.447 18 F N 0.605 120.456 119.950 -0.165 0.000 3.048 18 F HA -0.309 4.218 4.527 -0.001 0.000 0.269 18 F C 1.572 177.327 175.800 -0.075 0.000 0.960 18 F CA 0.549 58.479 58.000 -0.117 0.000 0.909 18 F CB -1.900 37.054 39.000 -0.077 0.000 0.837 18 F HN 0.628 nan 8.300 nan 0.000 0.768 19 A N 0.245 123.038 122.820 -0.044 0.000 1.884 19 A HA 0.147 4.466 4.320 -0.001 0.000 0.219 19 A C 2.618 180.310 177.584 0.180 0.000 1.197 19 A CA 2.740 54.790 52.037 0.021 0.000 0.637 19 A CB -1.148 17.683 19.000 -0.281 0.000 0.827 19 A HN 1.972 nan 8.150 nan 0.000 0.450 20 G N -1.336 107.548 108.800 0.141 0.000 2.596 20 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.304 20 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.304 20 G C 0.847 175.926 174.900 0.298 0.000 1.189 20 G CA 0.557 45.769 45.100 0.186 0.000 0.986 20 G HN 0.835 nan 8.290 nan 0.000 0.548 21 L N 2.190 123.573 121.223 0.266 0.000 2.492 21 L HA 0.380 4.719 4.340 -0.001 0.000 0.223 21 L C 2.282 179.505 176.870 0.589 0.000 1.132 21 L CA 1.089 56.124 54.840 0.325 0.000 0.850 21 L CB -0.278 41.760 42.059 -0.036 0.000 0.966 21 L HN 1.974 nan 8.230 nan 0.000 0.454 22 G N -0.602 108.559 108.800 0.601 0.000 2.130 22 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.216 22 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.216 22 G C 0.907 176.049 174.900 0.404 0.000 0.999 22 G CA 0.110 45.596 45.100 0.644 0.000 0.686 22 G HN 0.408 nan 8.290 nan 0.000 0.515 23 G N 0.106 109.093 108.800 0.311 0.000 2.505 23 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.220 23 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.220 23 G C 1.464 176.335 174.900 -0.047 0.000 1.145 23 G CA 1.637 46.756 45.100 0.032 0.000 0.761 23 G HN 0.519 nan 8.290 nan 0.000 0.571 24 F N 0.406 120.355 119.950 -0.003 0.000 2.146 24 F HA 0.061 4.588 4.527 -0.001 0.000 0.298 24 F C 2.787 178.545 175.800 -0.070 0.000 1.096 24 F CA 1.501 59.456 58.000 -0.075 0.000 1.275 24 F CB -0.132 38.826 39.000 -0.070 0.000 1.008 24 F HN 0.008 nan 8.300 nan 0.000 0.480 25 R N 0.703 121.359 120.500 0.261 0.000 2.081 25 R HA -0.169 4.171 4.340 -0.001 0.000 0.235 25 R C 2.190 178.533 176.300 0.073 0.000 1.131 25 R CA 1.423 57.661 56.100 0.229 0.000 0.960 25 R CB -0.599 29.690 30.300 -0.019 0.000 0.856 25 R HN 0.324 nan 8.270 nan 0.000 0.436 26 L N 0.251 121.519 121.223 0.074 0.000 2.012 26 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 26 L C 2.764 179.603 176.870 -0.051 0.000 1.073 26 L CA 1.514 56.384 54.840 0.049 0.000 0.748 26 L CB -0.632 41.410 42.059 -0.029 0.000 0.891 26 L HN 0.322 nan 8.230 nan 0.000 0.431 27 A N 0.131 122.878 122.820 -0.123 0.000 1.858 27 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 27 A C 2.181 179.687 177.584 -0.130 0.000 1.190 27 A CA 1.377 53.324 52.037 -0.149 0.000 0.617 27 A CB -0.731 18.147 19.000 -0.203 0.000 0.827 27 A HN 0.357 nan 8.150 nan 0.000 0.443 28 L N -0.986 120.105 121.223 -0.220 0.000 2.201 28 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 28 L C 2.427 179.171 176.870 -0.210 0.000 1.105 28 L CA 1.436 56.068 54.840 -0.346 0.000 0.775 28 L CB -0.680 40.809 42.059 -0.950 0.000 0.913 28 L HN 0.517 nan 8.230 nan 0.000 0.440 29 E N 0.112 120.261 120.200 -0.085 0.000 2.208 29 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 29 E C 2.173 178.799 176.600 0.043 0.000 0.988 29 E CA 1.130 57.569 56.400 0.065 0.000 0.828 29 E CB 0.177 29.959 29.700 0.135 0.000 0.763 29 E HN 0.446 nan 8.360 nan 0.000 0.478 30 S N -0.860 114.845 115.700 0.008 0.000 2.522 30 S HA -0.058 4.411 4.470 -0.001 0.000 0.227 30 S C 1.669 176.283 174.600 0.024 0.000 0.986 30 S CA 0.263 58.469 58.200 0.010 0.000 0.929 30 S CB 0.004 63.190 63.200 -0.023 0.000 0.769 30 S HN 0.233 nan 8.310 nan 0.000 0.529 31 C N 1.011 120.323 119.300 0.019 0.000 2.855 31 C HA 0.673 5.133 4.460 -0.001 0.000 0.279 31 C C 1.940 176.952 174.990 0.037 0.000 1.270 31 C CA -0.195 58.849 59.018 0.044 0.000 1.702 31 C CB -0.900 26.858 27.740 0.030 0.000 1.949 31 C HN 0.841 nan 8.230 nan 0.000 0.618 32 G N 0.734 109.562 108.800 0.046 0.000 2.176 32 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.232 32 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.232 32 G C 0.191 175.145 174.900 0.089 0.000 0.986 32 G CA 0.197 45.335 45.100 0.062 0.000 0.643 32 G HN 0.848 nan 8.290 nan 0.000 0.522 33 A N -0.082 122.797 122.820 0.099 0.000 2.332 33 A HA 0.657 4.977 4.320 -0.001 0.000 0.258 33 A C 0.405 178.202 177.584 0.355 0.000 1.087 33 A CA 0.626 52.783 52.037 0.200 0.000 0.802 33 A CB 0.568 19.641 19.000 0.121 0.000 1.042 33 A HN 0.698 nan 8.150 nan 0.000 0.489 34 E N 0.635 121.064 120.200 0.382 0.000 2.165 34 E HA 0.351 4.700 4.350 -0.001 0.000 0.266 34 E C -1.145 175.398 176.600 -0.094 0.000 0.889 34 E CA -0.618 55.905 56.400 0.205 0.000 0.756 34 E CB 1.230 30.987 29.700 0.095 0.000 1.131 34 E HN 0.716 nan 8.360 nan 0.000 0.411 35 C N 5.592 124.624 119.300 -0.447 0.000 2.566 35 C HA 0.240 4.699 4.460 -0.001 0.000 0.393 35 C C 1.449 176.159 174.990 -0.467 0.000 1.309 35 C CA -0.206 58.142 59.018 -1.115 0.000 1.801 35 C CB -0.827 26.370 27.740 -0.904 0.000 2.493 35 C HN 0.684 nan 8.230 nan 0.000 0.575 36 V N 3.915 123.602 119.914 -0.379 0.000 3.643 36 V HA 0.382 4.501 4.120 -0.001 0.000 0.280 36 V C -0.161 175.921 176.094 -0.021 0.000 1.351 36 V CA 0.121 62.340 62.300 -0.134 0.000 1.073 36 V CB -0.881 30.908 31.823 -0.056 0.000 0.863 36 V HN 0.857 nan 8.190 nan 0.000 0.436 37 Y N 0.812 120.953 120.300 -0.266 0.000 2.521 37 Y HA 0.630 5.180 4.550 -0.001 0.000 0.326 37 Y C -1.002 174.757 175.900 -0.235 0.000 1.176 37 Y CA -0.385 57.589 58.100 -0.211 0.000 1.079 37 Y CB 1.594 39.932 38.460 -0.203 0.000 1.341 37 Y HN 0.220 nan 8.280 nan 0.000 0.456 38 S N 5.490 120.664 115.700 -0.877 0.000 2.541 38 S HA 0.627 5.097 4.470 -0.001 0.000 0.280 38 S C -1.852 172.122 174.600 -1.044 0.000 1.112 38 S CA -0.876 56.849 58.200 -0.791 0.000 0.925 38 S CB 2.209 65.104 63.200 -0.508 0.000 1.067 38 S HN 0.761 nan 8.310 nan 0.000 0.479 39 N N 0.932 119.142 118.700 -0.815 0.000 2.295 39 N HA 0.531 5.271 4.740 -0.001 0.000 0.293 39 N C -1.885 173.351 175.510 -0.457 0.000 1.040 39 N CA -0.089 52.583 53.050 -0.631 0.000 0.840 39 N CB 2.222 40.361 38.487 -0.580 0.000 1.468 39 N HN 0.882 nan 8.380 nan 0.000 0.478 40 E N 3.279 123.299 120.200 -0.300 0.000 2.506 40 E HA 0.173 4.523 4.350 -0.001 0.000 0.308 40 E C -0.379 176.264 176.600 0.072 0.000 0.931 40 E CA -0.633 55.694 56.400 -0.121 0.000 0.800 40 E CB -0.071 29.543 29.700 -0.143 0.000 1.292 40 E HN 0.520 nan 8.360 nan 0.000 0.401 41 W N 4.413 125.681 121.300 -0.055 0.000 3.077 41 W HA 0.375 5.034 4.660 -0.001 0.000 0.266 41 W C -0.096 176.412 176.519 -0.018 0.000 1.300 41 W CA -0.042 57.284 57.345 -0.032 0.000 1.586 41 W CB -0.313 29.146 29.460 -0.002 0.000 1.103 41 W HN 0.489 nan 8.180 nan 0.000 0.652 42 D N 2.917 123.523 120.400 0.345 0.000 2.371 42 D HA -0.051 4.588 4.640 -0.001 0.000 0.256 42 D C 1.360 177.660 176.300 0.001 0.000 1.193 42 D CA 0.244 54.294 54.000 0.082 0.000 0.881 42 D CB 1.393 42.306 40.800 0.188 0.000 1.143 42 D HN 0.103 nan 8.370 nan 0.000 0.473 43 K N 3.712 124.018 120.400 -0.156 0.000 2.044 43 K HA -0.264 4.056 4.320 -0.001 0.000 0.210 43 K C 1.193 177.711 176.600 -0.138 0.000 1.049 43 K CA 1.578 57.735 56.287 -0.218 0.000 0.927 43 K CB -0.119 32.126 32.500 -0.425 0.000 0.713 43 K HN 0.483 nan 8.250 nan 0.000 0.443 44 Y N 0.383 120.688 120.300 0.008 0.000 2.163 44 Y HA -0.067 4.483 4.550 -0.001 0.000 0.288 44 Y C 2.571 178.512 175.900 0.069 0.000 1.136 44 Y CA 1.069 59.166 58.100 -0.004 0.000 1.147 44 Y CB -0.877 37.421 38.460 -0.270 0.000 0.987 44 Y HN 0.216 nan 8.280 nan 0.000 0.509 45 A N -0.006 122.933 122.820 0.198 0.000 1.940 45 A HA -0.293 4.027 4.320 -0.001 0.000 0.219 45 A C 2.145 179.862 177.584 0.221 0.000 1.176 45 A CA 1.957 54.104 52.037 0.184 0.000 0.631 45 A CB -0.806 18.287 19.000 0.154 0.000 0.814 45 A HN 0.560 nan 8.150 nan 0.000 0.446 46 Q N -0.666 119.231 119.800 0.161 0.000 2.084 46 Q HA -0.216 4.124 4.340 -0.001 0.000 0.202 46 Q C 2.025 178.142 176.000 0.195 0.000 0.978 46 Q CA 1.782 57.672 55.803 0.145 0.000 0.844 46 Q CB -0.163 28.615 28.738 0.066 0.000 0.898 46 Q HN 0.799 nan 8.270 nan 0.000 0.426 47 E N -0.400 119.916 120.200 0.194 0.000 2.051 47 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 47 E C 2.057 178.744 176.600 0.145 0.000 0.991 47 E CA 1.580 58.081 56.400 0.168 0.000 0.799 47 E CB 0.027 29.860 29.700 0.222 0.000 0.748 47 E HN 0.191 nan 8.360 nan 0.000 0.449 48 V N 0.518 120.567 119.914 0.226 0.000 2.358 48 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 48 V C 2.078 178.230 176.094 0.096 0.000 1.047 48 V CA 1.714 64.089 62.300 0.125 0.000 1.035 48 V CB -0.821 31.117 31.823 0.192 0.000 0.658 48 V HN 0.236 nan 8.190 nan 0.000 0.452 49 Y N 1.142 121.512 120.300 0.117 0.000 2.128 49 Y HA -0.286 4.264 4.550 -0.001 0.000 0.284 49 Y C 2.764 178.735 175.900 0.119 0.000 1.154 49 Y CA 2.414 60.630 58.100 0.193 0.000 1.149 49 Y CB -0.111 38.484 38.460 0.224 0.000 0.976 49 Y HN 0.309 nan 8.280 nan 0.000 0.505 50 E N -0.318 120.021 120.200 0.231 0.000 2.072 50 E HA -0.271 4.078 4.350 -0.001 0.000 0.191 50 E C 2.266 178.842 176.600 -0.040 0.000 0.985 50 E CA 1.231 57.700 56.400 0.116 0.000 0.801 50 E CB -0.292 29.472 29.700 0.106 0.000 0.750 50 E HN 0.519 nan 8.360 nan 0.000 0.452 51 M N 0.353 119.903 119.600 -0.084 0.000 2.530 51 M HA -0.143 4.336 4.480 -0.001 0.000 0.261 51 M C 0.703 176.812 176.300 -0.318 0.000 1.067 51 M CA 1.161 56.357 55.300 -0.174 0.000 1.071 51 M CB 0.188 32.679 32.600 -0.180 0.000 1.405 51 M HN 0.069 nan 8.290 nan 0.000 0.478 52 N N -1.890 116.536 118.700 -0.457 0.000 2.168 52 N HA 0.111 4.851 4.740 -0.001 0.000 0.216 52 N C -0.135 174.820 175.510 -0.926 0.000 1.259 52 N CA 0.343 52.919 53.050 -0.789 0.000 0.902 52 N CB 0.851 38.624 38.487 -1.189 0.000 1.079 52 N HN 0.273 nan 8.380 nan 0.000 0.507 53 F N -0.458 119.370 119.950 -0.204 0.000 2.856 53 F HA 0.347 4.874 4.527 -0.001 0.000 0.338 53 F C 1.637 177.395 175.800 -0.071 0.000 1.100 53 F CA 0.087 57.982 58.000 -0.174 0.000 1.150 53 F CB 0.513 39.297 39.000 -0.361 0.000 1.101 53 F HN -0.016 nan 8.300 nan 0.000 0.548 54 G N 0.651 109.492 108.800 0.068 0.000 2.377 54 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.250 54 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.250 54 G C 0.398 175.361 174.900 0.105 0.000 1.039 54 G CA 0.594 45.735 45.100 0.069 0.000 0.625 54 G HN 0.468 nan 8.290 nan 0.000 0.526 55 E N 0.085 120.391 120.200 0.177 0.000 2.232 55 E HA 0.696 5.046 4.350 -0.001 0.000 0.264 55 E C -0.434 176.318 176.600 0.253 0.000 0.973 55 E CA -1.083 55.427 56.400 0.183 0.000 0.849 55 E CB 1.700 31.502 29.700 0.171 0.000 1.198 55 E HN 0.248 nan 8.360 nan 0.000 0.407 56 K N 2.099 122.587 120.400 0.147 0.000 2.339 56 K HA 0.358 4.677 4.320 -0.001 0.000 0.264 56 K C -2.556 174.038 176.600 -0.011 0.000 0.986 56 K CA -2.073 54.275 56.287 0.102 0.000 0.866 56 K CB 1.166 33.703 32.500 0.061 0.000 1.103 56 K HN 0.263 nan 8.250 nan 0.000 0.441 57 P HA -0.093 nan 4.420 nan 0.000 0.270 57 P C -0.879 176.311 177.300 -0.184 0.000 1.221 57 P CA -0.110 62.805 63.100 -0.309 0.000 0.788 57 P CB 0.529 31.944 31.700 -0.476 0.000 0.904 58 E N 0.149 120.212 120.200 -0.229 0.000 2.349 58 E HA 0.374 4.724 4.350 -0.001 0.000 0.262 58 E C 0.671 177.239 176.600 -0.053 0.000 1.088 58 E CA -0.654 55.694 56.400 -0.087 0.000 0.899 58 E CB 0.360 30.060 29.700 0.000 0.000 1.044 58 E HN 0.511 nan 8.360 nan 0.000 0.420 59 G N 1.655 110.467 108.800 0.020 0.000 2.529 59 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.277 59 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.277 59 G C -0.324 174.636 174.900 0.100 0.000 1.383 59 G CA -0.301 44.853 45.100 0.089 0.000 1.050 59 G HN 0.749 nan 8.290 nan 0.000 0.526 60 D N -0.665 119.876 120.400 0.234 0.000 3.434 60 D HA -0.140 4.500 4.640 -0.001 0.000 0.215 60 D C 1.456 177.752 176.300 -0.006 0.000 1.157 60 D CA -0.033 54.080 54.000 0.188 0.000 0.785 60 D CB 0.223 41.227 40.800 0.339 0.000 1.164 60 D HN 0.170 nan 8.370 nan 0.000 0.580 61 I N 4.048 124.525 120.570 -0.156 0.000 2.286 61 I HA -0.266 3.904 4.170 -0.001 0.000 0.248 61 I C 2.469 178.533 176.117 -0.087 0.000 1.115 61 I CA 2.052 63.251 61.300 -0.168 0.000 1.392 61 I CB -0.482 37.306 38.000 -0.353 0.000 1.065 61 I HN 0.644 nan 8.210 nan 0.000 0.418 62 T N -0.707 113.805 114.554 -0.070 0.000 2.996 62 T HA -0.245 4.105 4.350 -0.001 0.000 0.271 62 T C 1.220 175.921 174.700 0.002 0.000 1.126 62 T CA 1.365 63.453 62.100 -0.019 0.000 1.103 62 T CB -0.636 68.234 68.868 0.004 0.000 0.870 62 T HN 0.736 nan 8.240 nan 0.000 0.528 63 Q N 0.026 119.832 119.800 0.010 0.000 2.158 63 Q HA 0.539 4.879 4.340 -0.001 0.000 0.306 63 Q C -0.983 175.021 176.000 0.008 0.000 0.878 63 Q CA -0.581 55.234 55.803 0.019 0.000 1.136 63 Q CB 0.730 29.495 28.738 0.045 0.000 1.253 63 Q HN 0.322 nan 8.270 nan 0.000 0.441 64 V N 2.058 121.966 119.914 -0.010 0.000 2.448 64 V HA 0.250 4.370 4.120 -0.001 0.000 0.295 64 V C -0.432 175.640 176.094 -0.036 0.000 1.025 64 V CA -0.967 61.323 62.300 -0.017 0.000 0.859 64 V CB 1.720 33.536 31.823 -0.010 0.000 0.988 64 V HN 0.440 nan 8.190 nan 0.000 0.431 65 N N 4.016 122.692 118.700 -0.040 0.000 2.431 65 N HA 0.034 4.774 4.740 -0.001 0.000 0.265 65 N C 1.492 176.959 175.510 -0.072 0.000 1.184 65 N CA -0.065 52.957 53.050 -0.047 0.000 0.943 65 N CB 0.891 39.354 38.487 -0.040 0.000 1.080 65 N HN 0.757 nan 8.380 nan 0.000 0.477 66 E N 4.590 124.750 120.200 -0.068 0.000 2.147 66 E HA -0.326 4.023 4.350 -0.001 0.000 0.199 66 E C 0.596 177.144 176.600 -0.086 0.000 1.005 66 E CA 1.537 57.889 56.400 -0.079 0.000 0.810 66 E CB -0.347 29.319 29.700 -0.056 0.000 0.736 66 E HN 0.683 nan 8.360 nan 0.000 0.460 67 K N 0.320 120.680 120.400 -0.067 0.000 2.160 67 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 67 K C 2.320 178.869 176.600 -0.086 0.000 1.047 67 K CA 1.844 58.094 56.287 -0.063 0.000 0.930 67 K CB -0.408 32.063 32.500 -0.048 0.000 0.720 67 K HN 0.166 nan 8.250 nan 0.000 0.450 68 T N 1.414 115.904 114.554 -0.107 0.000 2.759 68 T HA -0.098 4.252 4.350 -0.001 0.000 0.269 68 T C 0.721 175.279 174.700 -0.237 0.000 1.042 68 T CA 0.651 62.666 62.100 -0.142 0.000 1.140 68 T CB -0.185 68.603 68.868 -0.134 0.000 0.864 68 T HN -0.014 nan 8.240 nan 0.000 0.455 69 I N 2.707 123.094 120.570 -0.305 0.000 2.826 69 I HA 0.076 4.246 4.170 -0.001 0.000 0.295 69 I C -2.130 173.845 176.117 -0.236 0.000 1.213 69 I CA -2.209 58.816 61.300 -0.458 0.000 1.436 69 I CB -0.126 37.676 38.000 -0.330 0.000 1.348 69 I HN 0.011 nan 8.210 nan 0.000 0.570 70 P HA 0.067 nan 4.420 nan 0.000 0.271 70 P C -0.914 176.430 177.300 0.074 0.000 1.218 70 P CA -0.331 62.728 63.100 -0.068 0.000 0.780 70 P CB 0.388 32.053 31.700 -0.059 0.000 0.901 71 D N 1.935 122.361 120.400 0.044 0.000 2.449 71 D HA 0.066 4.705 4.640 -0.001 0.000 0.236 71 D C 0.278 176.657 176.300 0.131 0.000 1.149 71 D CA 0.991 55.012 54.000 0.034 0.000 0.878 71 D CB 0.050 40.846 40.800 -0.007 0.000 1.198 71 D HN 0.627 nan 8.370 nan 0.000 0.446 72 H N -2.853 116.225 119.070 0.014 0.000 3.064 72 H HA 0.291 4.847 4.556 -0.001 0.000 0.352 72 H C -0.650 174.721 175.328 0.072 0.000 1.260 72 H CA -0.801 55.274 56.048 0.045 0.000 1.160 72 H CB 1.106 30.897 29.762 0.048 0.000 1.879 72 H HN 0.038 nan 8.280 nan 0.000 0.544 73 D N 0.981 121.483 120.400 0.169 0.000 2.262 73 D HA 0.124 4.764 4.640 -0.001 0.000 0.212 73 D C 0.296 176.706 176.300 0.183 0.000 0.964 73 D CA 1.048 55.120 54.000 0.120 0.000 0.875 73 D CB 1.140 42.013 40.800 0.122 0.000 0.996 73 D HN 0.369 nan 8.370 nan 0.000 0.497 74 I N 1.484 122.237 120.570 0.305 0.000 2.498 74 I HA 0.269 4.439 4.170 -0.001 0.000 0.290 74 I C -0.726 175.625 176.117 0.389 0.000 1.032 74 I CA -0.762 60.713 61.300 0.291 0.000 1.073 74 I CB 3.047 41.180 38.000 0.222 0.000 1.251 74 I HN -0.183 nan 8.210 nan 0.000 0.426 75 L N 6.253 127.656 121.223 0.300 0.000 2.272 75 L HA 0.558 4.898 4.340 -0.001 0.000 0.289 75 L C -0.948 175.984 176.870 0.103 0.000 1.032 75 L CA -0.169 54.786 54.840 0.192 0.000 0.810 75 L CB 0.870 43.058 42.059 0.215 0.000 1.205 75 L HN 0.694 nan 8.230 nan 0.000 0.422 76 C N 4.780 124.076 119.300 -0.008 0.000 2.329 76 C HA 0.909 5.368 4.460 -0.001 0.000 0.329 76 C C 0.243 174.955 174.990 -0.464 0.000 1.275 76 C CA -0.497 58.327 59.018 -0.323 0.000 1.726 76 C CB 0.548 28.052 27.740 -0.393 0.000 2.291 76 C HN 0.907 nan 8.230 nan 0.000 0.514 77 A N 1.918 124.372 122.820 -0.610 0.000 2.480 77 A HA 0.689 5.009 4.320 -0.001 0.000 0.289 77 A C -0.304 177.139 177.584 -0.236 0.000 1.044 77 A CA -0.117 51.779 52.037 -0.235 0.000 0.761 77 A CB 0.566 19.665 19.000 0.165 0.000 1.289 77 A HN 1.179 nan 8.150 nan 0.000 0.401 78 G N 2.619 111.312 108.800 -0.177 0.000 3.986 78 G HA2 0.538 4.498 3.960 -0.001 0.000 0.343 78 G HA3 0.538 4.498 3.960 -0.001 0.000 0.343 78 G C -0.001 174.749 174.900 -0.251 0.000 1.413 78 G CA -0.490 44.526 45.100 -0.139 0.000 1.143 78 G HN 1.002 nan 8.290 nan 0.000 0.488 79 F N 1.067 120.771 119.950 -0.411 0.000 2.480 79 F HA 0.559 5.086 4.527 -0.001 0.000 0.319 79 F C -2.126 173.391 175.800 -0.471 0.000 1.230 79 F CA -3.093 54.432 58.000 -0.792 0.000 1.285 79 F CB -0.745 37.736 39.000 -0.865 0.000 1.208 79 F HN 0.046 nan 8.300 nan 0.000 0.579 80 P HA -0.022 nan 4.420 nan 0.000 0.264 80 P C 0.159 177.483 177.300 0.038 0.000 1.179 80 P CA 0.237 63.311 63.100 -0.044 0.000 0.763 80 P CB 0.286 32.008 31.700 0.037 0.000 0.806 81 C N 0.418 119.757 119.300 0.064 0.000 3.785 81 C HA 0.253 4.713 4.460 -0.001 0.000 0.312 81 C C 1.685 176.782 174.990 0.178 0.000 1.566 81 C CA -0.116 58.995 59.018 0.156 0.000 1.837 81 C CB -1.076 26.643 27.740 -0.036 0.000 2.826 81 C HN 0.405 nan 8.230 nan 0.000 0.667 82 Q N 2.789 122.665 119.800 0.126 0.000 2.181 82 Q HA 0.019 4.358 4.340 -0.001 0.000 0.205 82 Q C 2.274 178.246 176.000 -0.046 0.000 0.980 82 Q CA 2.288 58.127 55.803 0.060 0.000 0.862 82 Q CB -0.389 28.368 28.738 0.031 0.000 0.905 82 Q HN 0.817 nan 8.270 nan 0.000 0.429 83 A N -1.072 121.666 122.820 -0.138 0.000 2.235 83 A HA 0.042 4.362 4.320 -0.001 0.000 0.208 83 A C 0.700 177.701 177.584 -0.972 0.000 1.172 83 A CA 0.636 52.349 52.037 -0.539 0.000 0.786 83 A CB -0.186 18.385 19.000 -0.715 0.000 0.804 83 A HN 0.397 nan 8.150 nan 0.000 0.479 84 F N -2.000 117.840 119.950 -0.184 0.000 2.925 84 F HA 0.279 4.806 4.527 -0.000 0.000 0.355 84 F C 1.086 176.812 175.800 -0.124 0.000 1.073 84 F CA -0.203 57.614 58.000 -0.305 0.000 1.127 84 F CB -0.142 38.778 39.000 -0.135 0.000 1.123 84 F HN 0.034 nan 8.300 nan 0.000 0.551 85 S N 1.416 117.174 115.700 0.097 0.000 2.579 85 S HA 0.146 4.616 4.470 -0.001 0.000 0.275 85 S C 1.490 176.123 174.600 0.054 0.000 1.345 85 S CA -0.394 57.850 58.200 0.074 0.000 1.031 85 S CB 0.572 63.809 63.200 0.061 0.000 0.892 85 S HN 0.391 nan 8.310 nan 0.000 0.529 86 I N 3.413 124.016 120.570 0.055 0.000 2.614 86 I HA -0.082 4.087 4.170 -0.001 0.000 0.258 86 I C 2.153 178.293 176.117 0.038 0.000 1.189 86 I CA 1.228 62.556 61.300 0.048 0.000 1.462 86 I CB -0.189 37.836 38.000 0.042 0.000 1.092 86 I HN 0.695 nan 8.210 nan 0.000 0.442 87 S N -0.180 115.543 115.700 0.039 0.000 2.478 87 S HA 0.150 4.620 4.470 -0.001 0.000 0.222 87 S C 1.121 175.738 174.600 0.028 0.000 1.008 87 S CA 0.464 58.686 58.200 0.037 0.000 0.928 87 S CB -0.266 62.962 63.200 0.047 0.000 0.781 87 S HN 0.560 nan 8.310 nan 0.000 0.518 88 G N 1.000 109.812 108.800 0.019 0.000 2.606 88 G HA2 0.399 4.359 3.960 -0.001 0.000 0.262 88 G HA3 0.399 4.359 3.960 -0.001 0.000 0.262 88 G C -0.498 174.396 174.900 -0.011 0.000 1.394 88 G CA -0.763 44.335 45.100 -0.003 0.000 1.044 88 G HN 0.476 nan 8.290 nan 0.000 0.553 89 K N -0.239 120.143 120.400 -0.030 0.000 3.000 89 K HA 0.227 4.547 4.320 -0.001 0.000 0.239 89 K C -0.096 176.482 176.600 -0.036 0.000 1.269 89 K CA -0.213 56.059 56.287 -0.025 0.000 1.220 89 K CB 0.258 32.742 32.500 -0.027 0.000 1.645 89 K HN 0.440 nan 8.250 nan 0.000 0.423 90 Q N 1.799 121.582 119.800 -0.029 0.000 2.255 90 Q HA -0.194 4.146 4.340 -0.001 0.000 0.372 90 Q C -0.028 175.980 176.000 0.013 0.000 1.224 90 Q CA 0.726 56.519 55.803 -0.016 0.000 1.182 90 Q CB -0.570 28.256 28.738 0.147 0.000 1.444 90 Q HN 0.460 nan 8.270 nan 0.000 0.360 91 K N -0.044 120.288 120.400 -0.113 0.000 2.522 91 K HA 0.031 4.351 4.320 -0.001 0.000 0.194 91 K C 1.400 177.913 176.600 -0.144 0.000 1.026 91 K CA 0.295 56.534 56.287 -0.080 0.000 1.119 91 K CB 0.087 32.546 32.500 -0.068 0.000 0.856 91 K HN 0.591 nan 8.250 nan 0.000 0.513 92 G N 2.141 110.703 108.800 -0.397 0.000 2.660 92 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.338 92 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.338 92 G C 0.614 175.279 174.900 -0.391 0.000 1.336 92 G CA 0.727 45.428 45.100 -0.665 0.000 0.990 92 G HN 0.262 nan 8.290 nan 0.000 0.537 93 F N 1.186 121.207 119.950 0.118 0.000 2.408 93 F HA 0.134 4.660 4.527 -0.001 0.000 0.300 93 F C 2.679 178.554 175.800 0.125 0.000 1.090 93 F CA 1.671 59.801 58.000 0.216 0.000 1.427 93 F CB -0.481 38.733 39.000 0.356 0.000 1.070 93 F HN 0.346 nan 8.300 nan 0.000 0.549 94 E N -0.177 120.145 120.200 0.203 0.000 2.347 94 E HA -0.101 4.248 4.350 -0.001 0.000 0.196 94 E C 0.643 177.288 176.600 0.075 0.000 1.008 94 E CA 0.286 56.762 56.400 0.126 0.000 0.852 94 E CB -0.312 29.436 29.700 0.079 0.000 0.783 94 E HN 0.155 nan 8.360 nan 0.000 0.505 95 D N -0.740 119.678 120.400 0.030 0.000 2.350 95 D HA -0.008 4.632 4.640 -0.001 0.000 0.249 95 D C 1.024 177.362 176.300 0.064 0.000 1.119 95 D CA 0.319 54.320 54.000 0.002 0.000 0.886 95 D CB 1.320 42.062 40.800 -0.096 0.000 1.195 95 D HN 0.028 nan 8.370 nan 0.000 0.437 96 S N 4.332 120.073 115.700 0.068 0.000 2.365 96 S HA -0.253 4.216 4.470 -0.001 0.000 0.225 96 S C 1.427 176.101 174.600 0.122 0.000 1.039 96 S CA 0.937 59.198 58.200 0.102 0.000 1.033 96 S CB -0.232 63.028 63.200 0.101 0.000 0.887 96 S HN 0.572 nan 8.310 nan 0.000 0.447 97 R N 1.661 122.226 120.500 0.107 0.000 2.346 97 R HA 0.350 4.690 4.340 -0.001 0.000 0.225 97 R C 1.625 178.010 176.300 0.142 0.000 0.987 97 R CA 0.551 56.724 56.100 0.123 0.000 1.106 97 R CB -0.583 29.792 30.300 0.125 0.000 1.090 97 R HN 0.539 nan 8.270 nan 0.000 0.502 98 G N -0.436 108.456 108.800 0.153 0.000 3.159 98 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.232 98 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.232 98 G C 1.001 176.198 174.900 0.495 0.000 1.116 98 G CA 0.129 45.381 45.100 0.253 0.000 0.767 98 G HN 0.377 nan 8.290 nan 0.000 0.547 99 T N -1.214 113.555 114.554 0.358 0.000 3.086 99 T HA 0.186 4.535 4.350 -0.001 0.000 0.250 99 T C 2.084 176.879 174.700 0.160 0.000 1.074 99 T CA -0.249 62.079 62.100 0.380 0.000 0.988 99 T CB 0.020 69.100 68.868 0.354 0.000 0.988 99 T HN -0.050 nan 8.240 nan 0.000 0.530 100 L N 0.794 122.065 121.223 0.079 0.000 2.137 100 L HA -0.038 4.302 4.340 -0.001 0.000 0.213 100 L C 2.118 178.844 176.870 -0.241 0.000 1.085 100 L CA 1.618 56.438 54.840 -0.033 0.000 0.760 100 L CB -1.692 40.288 42.059 -0.131 0.000 0.893 100 L HN 0.384 nan 8.230 nan 0.000 0.434 101 F N 0.604 120.168 119.950 -0.643 0.000 2.161 101 F HA -0.244 4.283 4.527 -0.001 0.000 0.300 101 F C 2.196 177.645 175.800 -0.584 0.000 1.089 101 F CA 1.227 58.652 58.000 -0.959 0.000 1.282 101 F CB -0.544 37.736 39.000 -1.201 0.000 1.010 101 F HN -0.040 nan 8.300 nan 0.000 0.485 102 F N 0.876 120.519 119.950 -0.512 0.000 2.451 102 F HA -0.129 4.398 4.527 -0.001 0.000 0.299 102 F C 2.362 177.927 175.800 -0.392 0.000 1.101 102 F CA 1.068 58.747 58.000 -0.536 0.000 1.436 102 F CB -1.051 37.786 39.000 -0.272 0.000 1.074 102 F HN 0.099 nan 8.300 nan 0.000 0.553 103 D N 0.274 120.579 120.400 -0.158 0.000 2.149 103 D HA -0.099 4.540 4.640 -0.001 0.000 0.201 103 D C 2.464 178.673 176.300 -0.152 0.000 0.972 103 D CA 1.113 55.059 54.000 -0.090 0.000 0.835 103 D CB -0.062 40.737 40.800 -0.001 0.000 0.966 103 D HN 0.268 nan 8.370 nan 0.000 0.476 104 I N 1.707 122.132 120.570 -0.243 0.000 2.179 104 I HA -0.263 3.907 4.170 -0.001 0.000 0.242 104 I C 2.727 178.674 176.117 -0.284 0.000 1.088 104 I CA 0.917 62.085 61.300 -0.220 0.000 1.357 104 I CB -0.338 37.518 38.000 -0.240 0.000 1.051 104 I HN -0.097 nan 8.210 nan 0.000 0.409 105 A N 1.896 124.415 122.820 -0.502 0.000 1.958 105 A HA -0.264 4.056 4.320 -0.001 0.000 0.221 105 A C 2.346 179.827 177.584 -0.172 0.000 1.178 105 A CA 2.353 54.172 52.037 -0.363 0.000 0.642 105 A CB -0.757 18.000 19.000 -0.404 0.000 0.816 105 A HN 0.583 nan 8.150 nan 0.000 0.453 106 R N -0.925 119.490 120.500 -0.141 0.000 2.161 106 R HA 0.158 4.498 4.340 -0.001 0.000 0.213 106 R C 1.687 177.948 176.300 -0.065 0.000 1.055 106 R CA 0.981 57.032 56.100 -0.082 0.000 0.996 106 R CB -0.425 29.835 30.300 -0.067 0.000 0.901 106 R HN 0.389 nan 8.270 nan 0.000 0.456 107 I N 1.487 122.013 120.570 -0.073 0.000 2.202 107 I HA -0.183 3.986 4.170 -0.001 0.000 0.242 107 I C 2.354 178.465 176.117 -0.010 0.000 1.091 107 I CA 1.149 62.428 61.300 -0.035 0.000 1.368 107 I CB -0.528 37.457 38.000 -0.025 0.000 1.058 107 I HN 0.020 nan 8.210 nan 0.000 0.410 108 V N 0.894 120.785 119.914 -0.040 0.000 2.261 108 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 108 V C 2.728 178.827 176.094 0.008 0.000 1.047 108 V CA 1.901 64.179 62.300 -0.037 0.000 1.015 108 V CB -0.829 30.904 31.823 -0.149 0.000 0.642 108 V HN 0.383 nan 8.190 nan 0.000 0.446 109 R N -0.368 120.129 120.500 -0.006 0.000 2.113 109 R HA -0.237 4.103 4.340 -0.001 0.000 0.244 109 R C 2.430 178.739 176.300 0.014 0.000 1.142 109 R CA 2.050 58.161 56.100 0.018 0.000 0.953 109 R CB -0.196 30.101 30.300 -0.006 0.000 0.860 109 R HN 0.475 nan 8.270 nan 0.000 0.438 110 E N 0.006 120.203 120.200 -0.005 0.000 2.051 110 E HA -0.099 4.251 4.350 -0.001 0.000 0.189 110 E C 1.688 178.278 176.600 -0.016 0.000 0.979 110 E CA 1.043 57.435 56.400 -0.013 0.000 0.803 110 E CB 0.213 29.899 29.700 -0.024 0.000 0.761 110 E HN 0.176 nan 8.360 nan 0.000 0.451 111 K N 0.486 120.875 120.400 -0.019 0.000 2.361 111 K HA 0.029 4.349 4.320 -0.001 0.000 0.196 111 K C 0.382 176.930 176.600 -0.086 0.000 1.039 111 K CA -0.040 56.206 56.287 -0.067 0.000 1.001 111 K CB 0.247 32.703 32.500 -0.073 0.000 0.795 111 K HN -0.108 nan 8.250 nan 0.000 0.495 112 K N 1.403 121.805 120.400 0.003 0.000 3.490 112 K HA -0.132 4.188 4.320 -0.001 0.000 0.273 112 K C -2.475 174.173 176.600 0.080 0.000 0.916 112 K CA 0.304 56.654 56.287 0.105 0.000 0.718 112 K CB -1.733 30.807 32.500 0.066 0.000 1.477 112 K HN 0.300 nan 8.250 nan 0.000 0.452 113 P HA -0.045 nan 4.420 nan 0.000 0.270 113 P C 0.752 178.158 177.300 0.177 0.000 1.227 113 P CA 0.036 63.124 63.100 -0.019 0.000 0.788 113 P CB 0.638 32.332 31.700 -0.009 0.000 0.926 114 K N -0.272 120.198 120.400 0.117 0.000 2.155 114 K HA 0.074 4.394 4.320 -0.001 0.000 0.203 114 K C 0.415 177.140 176.600 0.209 0.000 1.052 114 K CA 0.945 57.315 56.287 0.138 0.000 0.948 114 K CB 0.011 32.574 32.500 0.104 0.000 0.728 114 K HN 0.279 nan 8.250 nan 0.000 0.448 115 V N 0.995 121.002 119.914 0.155 0.000 2.841 115 V HA 0.253 4.372 4.120 -0.001 0.000 0.310 115 V C -0.847 175.259 176.094 0.021 0.000 1.090 115 V CA -1.033 61.264 62.300 -0.003 0.000 0.930 115 V CB 2.369 34.073 31.823 -0.198 0.000 1.014 115 V HN -0.267 nan 8.190 nan 0.000 0.425 116 V N 4.494 124.368 119.914 -0.067 0.000 2.378 116 V HA 0.465 4.584 4.120 -0.001 0.000 0.288 116 V C -0.969 175.157 176.094 0.054 0.000 1.016 116 V CA -0.415 61.877 62.300 -0.013 0.000 0.840 116 V CB 1.512 33.268 31.823 -0.112 0.000 0.994 116 V HN 0.682 nan 8.190 nan 0.000 0.431 117 F N 6.901 126.822 119.950 -0.047 0.000 2.388 117 F HA 0.752 5.279 4.527 -0.000 0.000 0.358 117 F C -0.276 175.560 175.800 0.059 0.000 1.122 117 F CA -1.504 56.504 58.000 0.014 0.000 1.056 117 F CB 1.336 40.382 39.000 0.077 0.000 1.155 117 F HN 0.383 nan 8.300 nan 0.000 0.461 118 M N 4.446 124.306 119.600 0.432 0.000 2.644 118 M HA 0.777 5.257 4.480 -0.001 0.000 0.304 118 M C -1.073 175.327 176.300 0.166 0.000 1.215 118 M CA -0.881 54.539 55.300 0.200 0.000 0.871 118 M CB 2.525 35.287 32.600 0.271 0.000 1.740 118 M HN 0.574 nan 8.290 nan 0.000 0.464 119 A N 1.906 124.694 122.820 -0.053 0.000 2.549 119 A HA 0.879 5.199 4.320 -0.001 0.000 0.297 119 A C -1.434 175.785 177.584 -0.608 0.000 1.061 119 A CA -0.585 51.317 52.037 -0.225 0.000 0.690 119 A CB 1.918 20.918 19.000 -0.000 0.000 1.287 119 A HN 0.828 nan 8.150 nan 0.000 0.402 120 N N -0.507 117.775 118.700 -0.697 0.000 3.106 120 N HA 0.483 5.223 4.740 -0.001 0.000 0.253 120 N C -0.625 174.574 175.510 -0.518 0.000 1.506 120 N CA 0.122 52.678 53.050 -0.823 0.000 0.876 120 N CB 1.815 39.407 38.487 -1.491 0.000 1.452 120 N HN 1.015 nan 8.380 nan 0.000 0.542 121 V N 0.239 119.936 119.914 -0.362 0.000 3.185 121 V HA 0.243 4.363 4.120 -0.001 0.000 0.305 121 V C 1.767 177.808 176.094 -0.089 0.000 1.090 121 V CA 0.018 62.216 62.300 -0.170 0.000 1.107 121 V CB 0.706 32.490 31.823 -0.064 0.000 1.061 121 V HN 0.871 nan 8.190 nan 0.000 0.480 122 K N 1.600 121.970 120.400 -0.050 0.000 2.057 122 K HA -0.210 4.109 4.320 -0.001 0.000 0.207 122 K C 1.894 178.526 176.600 0.054 0.000 1.049 122 K CA 1.911 58.193 56.287 -0.008 0.000 0.931 122 K CB -0.342 32.152 32.500 -0.011 0.000 0.714 122 K HN 0.922 nan 8.250 nan 0.000 0.440 123 N N -0.075 118.665 118.700 0.068 0.000 2.588 123 N HA -0.178 4.561 4.740 -0.001 0.000 0.190 123 N C 1.478 177.074 175.510 0.144 0.000 1.094 123 N CA 0.362 53.469 53.050 0.096 0.000 0.921 123 N CB -0.059 38.487 38.487 0.098 0.000 0.959 123 N HN 0.216 nan 8.380 nan 0.000 0.448 124 F N 1.508 121.435 119.950 -0.037 0.000 2.186 124 F HA -0.013 4.514 4.527 -0.001 0.000 0.299 124 F C 2.326 178.110 175.800 -0.026 0.000 1.090 124 F CA 1.192 59.139 58.000 -0.088 0.000 1.307 124 F CB -0.350 38.496 39.000 -0.257 0.000 1.019 124 F HN 0.061 nan 8.300 nan 0.000 0.489 125 A N -0.679 122.193 122.820 0.085 0.000 1.933 125 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 125 A C 2.267 179.835 177.584 -0.026 0.000 1.175 125 A CA 2.002 54.055 52.037 0.026 0.000 0.628 125 A CB -1.125 17.913 19.000 0.064 0.000 0.814 125 A HN 0.462 nan 8.150 nan 0.000 0.444 126 S N -1.606 114.094 115.700 0.001 0.000 2.517 126 S HA 0.061 4.531 4.470 -0.001 0.000 0.214 126 S C 0.732 175.326 174.600 -0.010 0.000 0.991 126 S CA 0.181 58.379 58.200 -0.005 0.000 0.906 126 S CB -0.661 62.547 63.200 0.013 0.000 0.789 126 S HN 0.616 nan 8.310 nan 0.000 0.513 127 H N 3.046 122.060 119.070 -0.093 0.000 3.193 127 H HA 0.110 4.666 4.556 -0.001 0.000 0.306 127 H C 0.304 175.574 175.328 -0.097 0.000 0.960 127 H CA 1.722 57.722 56.048 -0.079 0.000 1.375 127 H CB -0.386 29.341 29.762 -0.057 0.000 1.321 127 H HN 0.404 nan 8.280 nan 0.000 0.578 128 D N 3.424 123.435 120.400 -0.648 0.000 2.689 128 D HA -0.274 4.366 4.640 -0.001 0.000 0.237 128 D C -0.466 175.699 176.300 -0.226 0.000 1.148 128 D CA 1.548 55.254 54.000 -0.490 0.000 0.656 128 D CB -1.668 38.765 40.800 -0.612 0.000 1.050 128 D HN 0.981 nan 8.370 nan 0.000 0.426 129 N N -1.348 117.264 118.700 -0.147 0.000 2.714 129 N HA -0.197 4.542 4.740 -0.001 0.000 0.250 129 N C 1.129 176.597 175.510 -0.069 0.000 1.117 129 N CA 1.702 54.703 53.050 -0.082 0.000 0.719 129 N CB -1.292 37.157 38.487 -0.064 0.000 1.081 129 N HN 0.980 nan 8.380 nan 0.000 0.557 130 G N -1.506 107.241 108.800 -0.088 0.000 2.179 130 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.260 130 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.260 130 G C 0.888 175.745 174.900 -0.072 0.000 0.977 130 G CA 0.576 45.633 45.100 -0.073 0.000 0.641 130 G HN 0.484 nan 8.290 nan 0.000 0.533 131 N N 0.309 118.966 118.700 -0.072 0.000 2.223 131 N HA -0.004 4.736 4.740 -0.001 0.000 0.185 131 N C 2.256 177.775 175.510 0.016 0.000 1.016 131 N CA 1.800 54.838 53.050 -0.020 0.000 0.863 131 N CB -0.403 38.081 38.487 -0.005 0.000 0.983 131 N HN 0.465 nan 8.380 nan 0.000 0.429 132 T N 0.736 115.251 114.554 -0.065 0.000 2.737 132 T HA -0.065 4.284 4.350 -0.001 0.000 0.265 132 T C 1.785 176.367 174.700 -0.197 0.000 1.038 132 T CA 0.606 62.642 62.100 -0.106 0.000 1.144 132 T CB -0.292 68.389 68.868 -0.311 0.000 0.866 132 T HN 0.095 nan 8.240 nan 0.000 0.434 133 L N 1.223 122.273 121.223 -0.289 0.000 2.141 133 L HA 0.063 4.402 4.340 -0.001 0.000 0.209 133 L C 2.321 179.130 176.870 -0.102 0.000 1.094 133 L CA 1.775 56.510 54.840 -0.174 0.000 0.763 133 L CB -0.553 41.464 42.059 -0.070 0.000 0.908 133 L HN 0.223 nan 8.230 nan 0.000 0.437 134 E N -1.116 119.043 120.200 -0.069 0.000 2.072 134 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 134 E C 2.100 178.662 176.600 -0.063 0.000 0.985 134 E CA 1.525 57.886 56.400 -0.064 0.000 0.801 134 E CB -0.079 29.610 29.700 -0.018 0.000 0.750 134 E HN 0.338 nan 8.360 nan 0.000 0.452 135 V N 0.128 120.061 119.914 0.032 0.000 2.392 135 V HA -0.253 3.867 4.120 -0.001 0.000 0.249 135 V C 2.263 178.378 176.094 0.035 0.000 1.059 135 V CA 1.556 63.921 62.300 0.108 0.000 1.051 135 V CB -0.263 31.743 31.823 0.305 0.000 0.658 135 V HN 0.237 nan 8.190 nan 0.000 0.455 136 V N -0.290 119.536 119.914 -0.147 0.000 2.548 136 V HA -0.219 3.901 4.120 -0.001 0.000 0.249 136 V C 2.342 178.116 176.094 -0.533 0.000 1.055 136 V CA 2.100 64.168 62.300 -0.387 0.000 1.065 136 V CB -0.616 30.890 31.823 -0.529 0.000 0.681 136 V HN 0.555 nan 8.190 nan 0.000 0.462 137 K N 0.562 120.495 120.400 -0.779 0.000 2.001 137 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 137 K C 2.059 178.394 176.600 -0.442 0.000 1.048 137 K CA 1.723 57.316 56.287 -1.157 0.000 0.932 137 K CB -0.140 31.911 32.500 -0.749 0.000 0.715 137 K HN 0.440 nan 8.250 nan 0.000 0.437 138 N N 0.240 118.812 118.700 -0.213 0.000 2.142 138 N HA -0.111 4.629 4.740 -0.001 0.000 0.186 138 N C 1.714 177.221 175.510 -0.005 0.000 1.023 138 N CA 1.651 54.659 53.050 -0.070 0.000 0.852 138 N CB -0.753 37.716 38.487 -0.029 0.000 0.998 138 N HN 0.216 nan 8.380 nan 0.000 0.424 139 T N 1.042 115.619 114.554 0.040 0.000 2.788 139 T HA -0.080 4.269 4.350 -0.001 0.000 0.268 139 T C 1.882 176.658 174.700 0.128 0.000 1.044 139 T CA 0.999 63.179 62.100 0.134 0.000 1.139 139 T CB -0.084 68.981 68.868 0.329 0.000 0.867 139 T HN 0.056 nan 8.240 nan 0.000 0.454 140 M N 1.440 121.100 119.600 0.100 0.000 2.193 140 M HA 0.120 4.600 4.480 -0.001 0.000 0.265 140 M C 1.842 178.250 176.300 0.181 0.000 1.071 140 M CA 0.993 56.381 55.300 0.146 0.000 1.140 140 M CB -0.517 32.203 32.600 0.199 0.000 1.369 140 M HN 0.026 nan 8.290 nan 0.000 0.423 141 N N 0.023 118.783 118.700 0.099 0.000 2.244 141 N HA -0.142 4.597 4.740 -0.001 0.000 0.183 141 N C 1.443 177.015 175.510 0.104 0.000 1.016 141 N CA 1.119 54.235 53.050 0.110 0.000 0.866 141 N CB -0.228 38.290 38.487 0.052 0.000 0.980 141 N HN 0.505 nan 8.380 nan 0.000 0.430 142 E N 0.121 120.372 120.200 0.085 0.000 2.347 142 E HA 0.071 4.421 4.350 -0.001 0.000 0.196 142 E C 1.313 177.971 176.600 0.097 0.000 1.008 142 E CA 0.204 56.648 56.400 0.073 0.000 0.852 142 E CB 0.121 29.851 29.700 0.051 0.000 0.783 142 E HN 0.281 nan 8.360 nan 0.000 0.505 143 L N 0.078 121.393 121.223 0.154 0.000 2.592 143 L HA 0.064 4.404 4.340 -0.001 0.000 0.227 143 L C 0.037 177.070 176.870 0.272 0.000 1.127 143 L CA -0.031 54.935 54.840 0.210 0.000 0.884 143 L CB 0.296 42.496 42.059 0.234 0.000 1.065 143 L HN 0.075 nan 8.230 nan 0.000 0.457 144 D N -1.051 119.471 120.400 0.204 0.000 2.846 144 D HA -0.223 4.416 4.640 -0.001 0.000 0.231 144 D C -0.897 175.429 176.300 0.044 0.000 1.102 144 D CA 0.578 54.637 54.000 0.098 0.000 0.744 144 D CB -1.176 39.630 40.800 0.010 0.000 1.092 144 D HN 0.162 nan 8.370 nan 0.000 0.437 145 Y N -0.184 120.172 120.300 0.093 0.000 2.536 145 Y HA 0.540 5.090 4.550 -0.000 0.000 0.347 145 Y C 0.986 176.971 175.900 0.142 0.000 1.000 145 Y CA -0.380 57.794 58.100 0.124 0.000 1.051 145 Y CB 1.704 40.245 38.460 0.134 0.000 1.259 145 Y HN 0.048 nan 8.280 nan 0.000 0.468 146 S N 0.972 116.854 115.700 0.303 0.000 2.624 146 S HA 0.508 4.978 4.470 -0.001 0.000 0.263 146 S C -1.007 173.738 174.600 0.241 0.000 1.287 146 S CA -0.412 57.905 58.200 0.196 0.000 0.990 146 S CB 0.843 64.132 63.200 0.149 0.000 0.950 146 S HN 0.490 nan 8.310 nan 0.000 0.561 147 F N 1.631 121.514 119.950 -0.111 0.000 2.771 147 F HA 0.332 4.859 4.527 -0.001 0.000 0.365 147 F C -0.616 175.132 175.800 -0.087 0.000 1.169 147 F CA -0.581 57.397 58.000 -0.036 0.000 1.093 147 F CB 0.862 39.885 39.000 0.039 0.000 1.363 147 F HN 0.679 nan 8.300 nan 0.000 0.496 148 H N 4.874 123.866 119.070 -0.130 0.000 2.641 148 H HA 0.685 5.241 4.556 -0.001 0.000 0.295 148 H C -0.438 174.900 175.328 0.017 0.000 1.070 148 H CA -0.322 55.763 56.048 0.062 0.000 1.257 148 H CB 1.135 30.991 29.762 0.157 0.000 1.393 148 H HN 0.630 nan 8.280 nan 0.000 0.464 149 A N 3.725 126.608 122.820 0.105 0.000 2.365 149 A HA 0.665 4.985 4.320 -0.001 0.000 0.318 149 A C -0.292 177.315 177.584 0.038 0.000 1.091 149 A CA -0.708 51.358 52.037 0.047 0.000 0.763 149 A CB 1.890 20.826 19.000 -0.107 0.000 1.248 149 A HN 0.686 nan 8.150 nan 0.000 0.442 150 K N 1.304 121.601 120.400 -0.171 0.000 2.598 150 K HA 0.508 4.827 4.320 -0.001 0.000 0.271 150 K C -2.005 174.447 176.600 -0.246 0.000 0.947 150 K CA -0.537 55.514 56.287 -0.394 0.000 0.854 150 K CB 2.012 33.878 32.500 -1.057 0.000 1.401 150 K HN 0.486 nan 8.250 nan 0.000 0.415 151 V N 4.877 124.707 119.914 -0.141 0.000 2.407 151 V HA 0.475 4.595 4.120 -0.001 0.000 0.278 151 V C -0.299 175.806 176.094 0.018 0.000 1.037 151 V CA -0.582 61.687 62.300 -0.051 0.000 0.900 151 V CB 1.015 32.817 31.823 -0.034 0.000 0.983 151 V HN 0.542 nan 8.190 nan 0.000 0.459 152 L N 3.956 125.276 121.223 0.162 0.000 2.370 152 L HA 0.632 4.972 4.340 -0.001 0.000 0.266 152 L C -0.418 176.595 176.870 0.239 0.000 1.002 152 L CA -0.750 54.234 54.840 0.240 0.000 0.818 152 L CB 2.230 44.449 42.059 0.266 0.000 1.325 152 L HN 0.485 nan 8.230 nan 0.000 0.418 153 N N 0.461 119.286 118.700 0.209 0.000 2.400 153 N HA 0.373 5.113 4.740 -0.001 0.000 0.288 153 N C 0.486 176.101 175.510 0.175 0.000 1.024 153 N CA -0.045 53.083 53.050 0.130 0.000 0.894 153 N CB 2.253 40.763 38.487 0.038 0.000 1.173 153 N HN 0.767 nan 8.380 nan 0.000 0.487 154 A N 3.311 126.218 122.820 0.144 0.000 1.948 154 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 154 A C 1.895 179.497 177.584 0.030 0.000 1.177 154 A CA 1.594 53.714 52.037 0.138 0.000 0.636 154 A CB -0.694 18.357 19.000 0.084 0.000 0.815 154 A HN 0.748 nan 8.150 nan 0.000 0.449 155 L N -2.341 118.855 121.223 -0.045 0.000 2.349 155 L HA -0.050 4.290 4.340 -0.001 0.000 0.220 155 L C 0.860 177.559 176.870 -0.284 0.000 1.130 155 L CA 2.094 56.851 54.840 -0.138 0.000 0.791 155 L CB -0.712 41.287 42.059 -0.100 0.000 0.918 155 L HN 0.111 nan 8.230 nan 0.000 0.444 156 D N -1.211 118.964 120.400 -0.374 0.000 2.339 156 D HA 0.032 4.671 4.640 -0.001 0.000 0.217 156 D C 0.077 175.456 176.300 -1.534 0.000 1.050 156 D CA 0.664 54.171 54.000 -0.822 0.000 0.856 156 D CB 0.178 40.483 40.800 -0.825 0.000 0.922 156 D HN 0.556 nan 8.370 nan 0.000 0.518 157 Y N -0.890 119.050 120.300 -0.601 0.000 2.629 157 Y HA 0.369 4.919 4.550 -0.001 0.000 0.282 157 Y C 1.489 177.257 175.900 -0.220 0.000 0.994 157 Y CA -0.434 57.222 58.100 -0.740 0.000 1.126 157 Y CB 1.186 39.563 38.460 -0.138 0.000 1.187 157 Y HN -0.053 nan 8.280 nan 0.000 0.600 158 G N 0.243 108.893 108.800 -0.250 0.000 2.225 158 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.254 158 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.254 158 G C -0.097 174.820 174.900 0.029 0.000 0.988 158 G CA -0.079 45.108 45.100 0.146 0.000 0.625 158 G HN 0.207 nan 8.290 nan 0.000 0.527 159 I N 2.533 123.100 120.570 -0.005 0.000 2.321 159 I HA 0.322 4.491 4.170 -0.001 0.000 0.291 159 I C -1.949 174.117 176.117 -0.085 0.000 0.998 159 I CA -3.067 58.218 61.300 -0.026 0.000 1.227 159 I CB 1.325 39.336 38.000 0.019 0.000 1.368 159 I HN -0.105 nan 8.210 nan 0.000 0.466 160 P HA 0.112 nan 4.420 nan 0.000 0.235 160 P C -0.465 176.796 177.300 -0.066 0.000 1.765 160 P CA 0.100 63.120 63.100 -0.133 0.000 1.034 160 P CB 0.275 31.878 31.700 -0.162 0.000 1.984 161 Q N 1.114 120.885 119.800 -0.047 0.000 2.309 161 Q HA 0.209 4.549 4.340 -0.001 0.000 0.273 161 Q C 0.052 176.042 176.000 -0.018 0.000 1.040 161 Q CA -0.717 55.071 55.803 -0.025 0.000 0.834 161 Q CB 2.232 30.963 28.738 -0.012 0.000 1.345 161 Q HN -0.013 nan 8.270 nan 0.000 0.414 162 K N 2.730 123.117 120.400 -0.021 0.000 2.546 162 K HA 0.081 4.401 4.320 -0.001 0.000 0.198 162 K C 0.179 176.777 176.600 -0.003 0.000 1.028 162 K CA -0.056 56.222 56.287 -0.016 0.000 1.150 162 K CB 0.203 32.686 32.500 -0.028 0.000 0.876 162 K HN 0.417 nan 8.250 nan 0.000 0.508 163 R N 2.149 122.654 120.500 0.008 0.000 2.457 163 R HA -0.030 4.309 4.340 -0.001 0.000 0.335 163 R C -1.013 175.308 176.300 0.035 0.000 1.003 163 R CA 0.379 56.490 56.100 0.019 0.000 1.003 163 R CB 0.180 30.499 30.300 0.031 0.000 0.950 163 R HN 0.177 nan 8.270 nan 0.000 0.428 164 E N 4.988 125.197 120.200 0.015 0.000 2.146 164 E HA 0.283 4.633 4.350 -0.001 0.000 0.282 164 E C -0.430 176.147 176.600 -0.037 0.000 0.989 164 E CA -0.707 55.702 56.400 0.015 0.000 0.799 164 E CB 1.391 31.095 29.700 0.007 0.000 1.088 164 E HN 0.355 nan 8.360 nan 0.000 0.397 165 R N 2.060 122.515 120.500 -0.075 0.000 2.837 165 R HA 0.500 4.839 4.340 -0.001 0.000 0.271 165 R C -0.634 175.383 176.300 -0.471 0.000 0.993 165 R CA -0.956 54.960 56.100 -0.307 0.000 0.931 165 R CB 2.076 32.103 30.300 -0.456 0.000 1.206 165 R HN 0.570 nan 8.270 nan 0.000 0.474 166 I N 1.714 121.977 120.570 -0.511 0.000 2.336 166 I HA 0.331 4.501 4.170 -0.001 0.000 0.292 166 I C -1.146 174.645 176.117 -0.543 0.000 0.991 166 I CA -0.690 60.385 61.300 -0.374 0.000 1.227 166 I CB 0.554 38.474 38.000 -0.134 0.000 1.366 166 I HN 0.420 nan 8.210 nan 0.000 0.466 167 Y N 7.252 127.576 120.300 0.039 0.000 2.335 167 Y HA 0.501 5.051 4.550 -0.001 0.000 0.338 167 Y C -0.245 175.808 175.900 0.254 0.000 0.977 167 Y CA -0.762 57.466 58.100 0.212 0.000 1.114 167 Y CB 1.650 40.346 38.460 0.394 0.000 1.182 167 Y HN 0.388 nan 8.280 nan 0.000 0.463 168 M N 5.542 125.327 119.600 0.308 0.000 2.114 168 M HA 0.470 4.950 4.480 -0.001 0.000 0.332 168 M C -1.390 174.971 176.300 0.102 0.000 1.014 168 M CA -0.481 54.867 55.300 0.080 0.000 0.956 168 M CB 1.172 33.766 32.600 -0.011 0.000 1.551 168 M HN 0.362 nan 8.290 nan 0.000 0.427 169 I N 3.057 123.584 120.570 -0.072 0.000 2.362 169 I HA 0.410 4.580 4.170 -0.001 0.000 0.289 169 I C -0.680 175.249 176.117 -0.313 0.000 0.994 169 I CA -0.817 60.275 61.300 -0.347 0.000 1.158 169 I CB 1.187 38.672 38.000 -0.859 0.000 1.315 169 I HN 0.705 nan 8.210 nan 0.000 0.451 170 C N 6.642 125.758 119.300 -0.307 0.000 2.364 170 C HA 0.622 5.082 4.460 -0.001 0.000 0.324 170 C C -0.126 174.815 174.990 -0.081 0.000 1.234 170 C CA -0.750 58.236 59.018 -0.054 0.000 1.417 170 C CB 0.276 28.082 27.740 0.110 0.000 2.101 170 C HN 0.492 nan 8.230 nan 0.000 0.466 171 F N 1.398 121.491 119.950 0.240 0.000 2.425 171 F HA 0.533 5.060 4.527 -0.000 0.000 0.331 171 F C 0.972 176.823 175.800 0.084 0.000 1.085 171 F CA -0.632 57.466 58.000 0.163 0.000 1.028 171 F CB 0.833 39.868 39.000 0.058 0.000 1.177 171 F HN 0.437 nan 8.300 nan 0.000 0.487 172 R N 2.221 122.718 120.500 -0.005 0.000 2.442 172 R HA 0.059 4.399 4.340 -0.001 0.000 0.291 172 R C 1.055 177.240 176.300 -0.192 0.000 1.069 172 R CA -0.142 55.610 56.100 -0.580 0.000 1.022 172 R CB 0.414 30.434 30.300 -0.465 0.000 0.976 172 R HN 0.711 nan 8.270 nan 0.000 0.443 173 N N 3.397 121.983 118.700 -0.189 0.000 2.061 173 N HA -0.244 4.495 4.740 -0.001 0.000 0.193 173 N C 1.031 176.510 175.510 -0.052 0.000 1.030 173 N CA 1.946 54.962 53.050 -0.057 0.000 0.856 173 N CB -0.228 38.238 38.487 -0.036 0.000 1.023 173 N HN 0.706 nan 8.380 nan 0.000 0.424 174 D N 1.445 121.797 120.400 -0.080 0.000 2.191 174 D HA -0.212 4.428 4.640 -0.001 0.000 0.195 174 D C 0.805 177.078 176.300 -0.045 0.000 1.003 174 D CA 0.814 54.779 54.000 -0.057 0.000 0.867 174 D CB -0.703 40.057 40.800 -0.066 0.000 0.926 174 D HN 0.325 nan 8.370 nan 0.000 0.450 175 L N -0.111 121.086 121.223 -0.043 0.000 2.302 175 L HA 0.327 4.666 4.340 -0.001 0.000 0.285 175 L C -0.315 176.531 176.870 -0.041 0.000 1.090 175 L CA -0.776 54.042 54.840 -0.036 0.000 0.866 175 L CB 0.192 42.240 42.059 -0.018 0.000 1.244 175 L HN -0.208 nan 8.230 nan 0.000 0.435 176 N N 5.368 124.044 118.700 -0.041 0.000 2.394 176 N HA 0.062 4.802 4.740 -0.001 0.000 0.288 176 N C -0.591 174.880 175.510 -0.066 0.000 1.272 176 N CA 0.217 53.246 53.050 -0.034 0.000 1.004 176 N CB 0.518 38.994 38.487 -0.018 0.000 1.393 176 N HN 0.518 nan 8.380 nan 0.000 0.488 177 I N 2.224 122.720 120.570 -0.123 0.000 2.312 177 I HA 0.102 4.272 4.170 -0.001 0.000 0.290 177 I C 0.845 176.877 176.117 -0.142 0.000 1.008 177 I CA -0.025 61.118 61.300 -0.262 0.000 1.226 177 I CB 1.353 38.891 38.000 -0.771 0.000 1.371 177 I HN 0.346 nan 8.210 nan 0.000 0.468 178 Q N 3.662 123.413 119.800 -0.081 0.000 2.086 178 Q HA 0.119 4.458 4.340 -0.001 0.000 0.220 178 Q C 0.434 176.412 176.000 -0.037 0.000 0.792 178 Q CA -0.067 55.731 55.803 -0.008 0.000 1.062 178 Q CB 0.464 29.216 28.738 0.023 0.000 1.198 178 Q HN 0.714 nan 8.270 nan 0.000 0.466 179 N N -0.627 118.012 118.700 -0.101 0.000 2.197 179 N HA 0.035 4.774 4.740 -0.001 0.000 0.228 179 N C -0.498 174.910 175.510 -0.172 0.000 1.212 179 N CA -0.412 52.552 53.050 -0.143 0.000 0.883 179 N CB 0.047 38.401 38.487 -0.223 0.000 1.107 179 N HN 0.025 nan 8.380 nan 0.000 0.519 180 F N 3.258 123.025 119.950 -0.305 0.000 2.538 180 F HA 0.262 4.788 4.527 -0.001 0.000 0.371 180 F C 0.139 175.753 175.800 -0.310 0.000 1.087 180 F CA -0.246 57.550 58.000 -0.339 0.000 1.250 180 F CB 0.623 39.365 39.000 -0.429 0.000 1.110 180 F HN 0.231 nan 8.300 nan 0.000 0.570 181 Q N 4.441 123.377 119.800 -1.440 0.000 2.416 181 Q HA 0.482 4.822 4.340 -0.001 0.000 0.281 181 Q C -1.756 173.529 176.000 -1.193 0.000 1.067 181 Q CA -0.964 54.233 55.803 -1.009 0.000 0.809 181 Q CB 1.761 30.247 28.738 -0.421 0.000 1.418 181 Q HN 0.526 nan 8.270 nan 0.000 0.411 182 F N 1.302 120.931 119.950 -0.534 0.000 2.389 182 F HA 0.386 4.913 4.527 -0.000 0.000 0.337 182 F C -1.840 173.854 175.800 -0.178 0.000 1.112 182 F CA -1.959 55.872 58.000 -0.282 0.000 1.192 182 F CB 0.494 39.451 39.000 -0.073 0.000 1.185 182 F HN 0.405 nan 8.300 nan 0.000 0.552 183 P HA -0.026 nan 4.420 nan 0.000 0.265 183 P C -0.906 176.536 177.300 0.237 0.000 1.193 183 P CA -0.104 63.044 63.100 0.082 0.000 0.765 183 P CB 0.350 32.050 31.700 -0.000 0.000 0.823 184 K N 4.520 125.013 120.400 0.155 0.000 2.298 184 K HA 0.292 4.612 4.320 -0.001 0.000 0.280 184 K C -2.225 174.447 176.600 0.119 0.000 1.032 184 K CA -1.834 54.526 56.287 0.121 0.000 0.958 184 K CB -0.501 32.025 32.500 0.044 0.000 0.978 184 K HN 0.303 nan 8.250 nan 0.000 0.472 185 P HA 0.154 nan 4.420 nan 0.000 0.272 185 P C -0.747 176.384 177.300 -0.281 0.000 1.230 185 P CA -0.150 62.610 63.100 -0.566 0.000 0.788 185 P CB 0.328 31.713 31.700 -0.526 0.000 0.949 186 F N -2.643 117.070 119.950 -0.395 0.000 2.626 186 F HA 0.514 5.040 4.527 -0.000 0.000 0.311 186 F C -0.158 175.513 175.800 -0.216 0.000 1.088 186 F CA -1.703 56.152 58.000 -0.243 0.000 0.949 186 F CB 0.813 39.685 39.000 -0.213 0.000 1.322 186 F HN 0.181 nan 8.300 nan 0.000 0.461 187 E N 1.365 121.622 120.200 0.094 0.000 2.568 187 E HA 0.062 4.412 4.350 -0.001 0.000 0.262 187 E C -1.039 175.573 176.600 0.020 0.000 0.961 187 E CA -0.201 56.212 56.400 0.021 0.000 0.945 187 E CB 0.710 30.442 29.700 0.054 0.000 0.924 187 E HN 0.674 nan 8.360 nan 0.000 0.467 188 L N 5.154 126.321 121.223 -0.093 0.000 2.283 188 L HA 0.157 4.496 4.340 -0.001 0.000 0.287 188 L C 0.021 176.789 176.870 -0.170 0.000 1.073 188 L CA 0.016 54.750 54.840 -0.176 0.000 0.822 188 L CB 0.405 42.295 42.059 -0.282 0.000 1.186 188 L HN 0.487 nan 8.230 nan 0.000 0.436 189 N N 1.100 119.728 118.700 -0.120 0.000 2.273 189 N HA 0.164 4.903 4.740 -0.001 0.000 0.231 189 N C -0.862 174.562 175.510 -0.143 0.000 1.134 189 N CA -0.431 52.595 53.050 -0.041 0.000 0.856 189 N CB 0.486 39.000 38.487 0.045 0.000 1.068 189 N HN 0.472 nan 8.380 nan 0.000 0.510 190 T N -0.136 114.113 114.554 -0.508 0.000 2.916 190 T HA 0.538 4.888 4.350 -0.001 0.000 0.298 190 T C -1.105 173.103 174.700 -0.820 0.000 1.031 190 T CA -0.484 61.380 62.100 -0.394 0.000 0.993 190 T CB 1.064 69.822 68.868 -0.184 0.000 1.045 190 T HN 0.014 nan 8.240 nan 0.000 0.454 191 F N 0.067 120.014 119.950 -0.005 0.000 2.631 191 F HA 0.510 5.036 4.527 -0.001 0.000 0.328 191 F C 1.557 177.338 175.800 -0.031 0.000 1.067 191 F CA -1.296 56.697 58.000 -0.013 0.000 0.969 191 F CB 0.543 39.540 39.000 -0.005 0.000 1.332 191 F HN 0.309 nan 8.300 nan 0.000 0.490 192 V N 1.010 121.005 119.914 0.136 0.000 2.222 192 V HA -0.409 3.711 4.120 -0.001 0.000 0.252 192 V C 2.258 178.348 176.094 -0.007 0.000 1.060 192 V CA 2.823 65.121 62.300 -0.004 0.000 1.027 192 V CB -1.003 30.788 31.823 -0.054 0.000 0.644 192 V HN 0.874 nan 8.190 nan 0.000 0.448 193 K N 0.862 121.288 120.400 0.042 0.000 2.286 193 K HA -0.217 4.103 4.320 -0.001 0.000 0.203 193 K C 1.369 177.985 176.600 0.027 0.000 1.045 193 K CA 2.246 58.547 56.287 0.024 0.000 0.935 193 K CB -0.758 31.763 32.500 0.036 0.000 0.737 193 K HN 0.503 nan 8.250 nan 0.000 0.460 194 D N 0.335 120.769 120.400 0.057 0.000 2.317 194 D HA -0.009 4.630 4.640 -0.001 0.000 0.211 194 D C 1.377 177.681 176.300 0.007 0.000 0.966 194 D CA 0.843 54.870 54.000 0.044 0.000 0.876 194 D CB 0.183 41.025 40.800 0.071 0.000 0.927 194 D HN 0.315 nan 8.370 nan 0.000 0.519 195 L N 0.146 121.360 121.223 -0.015 0.000 2.664 195 L HA 0.200 4.539 4.340 -0.001 0.000 0.233 195 L C 0.934 177.775 176.870 -0.049 0.000 1.113 195 L CA -0.071 54.747 54.840 -0.036 0.000 0.896 195 L CB 0.306 42.332 42.059 -0.055 0.000 1.163 195 L HN -0.150 nan 8.230 nan 0.000 0.497 196 L N 0.722 121.914 121.223 -0.051 0.000 2.476 196 L HA 0.118 4.458 4.340 -0.001 0.000 0.264 196 L C 0.149 176.990 176.870 -0.047 0.000 1.224 196 L CA -0.018 54.788 54.840 -0.057 0.000 0.821 196 L CB 0.424 42.451 42.059 -0.053 0.000 1.101 196 L HN 0.027 nan 8.230 nan 0.000 0.488 197 L N 1.014 122.202 121.223 -0.058 0.000 2.400 197 L HA 0.440 4.780 4.340 -0.001 0.000 0.264 197 L C -2.070 174.770 176.870 -0.050 0.000 1.061 197 L CA -1.908 52.891 54.840 -0.069 0.000 0.799 197 L CB 0.839 42.820 42.059 -0.130 0.000 1.240 197 L HN 0.349 nan 8.230 nan 0.000 0.461 198 P HA 0.032 nan 4.420 nan 0.000 0.269 198 P C -0.286 177.002 177.300 -0.020 0.000 1.215 198 P CA -0.225 62.860 63.100 -0.026 0.000 0.780 198 P CB 0.514 32.201 31.700 -0.021 0.000 0.898 199 D N 0.411 120.807 120.400 -0.007 0.000 2.158 199 D HA -0.165 4.475 4.640 -0.001 0.000 0.197 199 D C 1.851 178.161 176.300 0.017 0.000 0.995 199 D CA 1.891 55.893 54.000 0.003 0.000 0.846 199 D CB -0.613 40.193 40.800 0.009 0.000 0.941 199 D HN 0.429 nan 8.370 nan 0.000 0.456 200 S N 0.445 116.155 115.700 0.016 0.000 2.420 200 S HA -0.199 4.270 4.470 -0.001 0.000 0.237 200 S C 1.604 176.234 174.600 0.051 0.000 1.023 200 S CA 1.032 59.250 58.200 0.029 0.000 0.991 200 S CB -0.349 62.861 63.200 0.016 0.000 0.792 200 S HN 0.374 nan 8.310 nan 0.000 0.488 201 E N 0.593 120.812 120.200 0.031 0.000 2.447 201 E HA 0.091 4.441 4.350 -0.001 0.000 0.195 201 E C 1.365 178.053 176.600 0.148 0.000 1.028 201 E CA 0.717 57.147 56.400 0.050 0.000 0.876 201 E CB 0.426 30.089 29.700 -0.062 0.000 0.885 201 E HN 0.682 nan 8.360 nan 0.000 0.500 202 V N -2.660 117.290 119.914 0.060 0.000 3.380 202 V HA 0.200 4.319 4.120 -0.001 0.000 0.307 202 V C 1.398 177.418 176.094 -0.125 0.000 1.434 202 V CA -0.127 62.130 62.300 -0.071 0.000 1.075 202 V CB 0.325 32.117 31.823 -0.052 0.000 0.954 202 V HN -0.027 nan 8.190 nan 0.000 0.444 203 E N 2.104 122.338 120.200 0.056 0.000 2.097 203 E HA -0.301 4.049 4.350 -0.001 0.000 0.196 203 E C 1.975 178.616 176.600 0.068 0.000 1.000 203 E CA 2.357 58.800 56.400 0.071 0.000 0.804 203 E CB -0.281 29.486 29.700 0.113 0.000 0.740 203 E HN 1.080 nan 8.360 nan 0.000 0.454 204 H N -0.862 118.256 119.070 0.079 0.000 2.491 204 H HA -0.017 4.538 4.556 -0.001 0.000 0.290 204 H C 1.778 177.168 175.328 0.103 0.000 1.050 204 H CA 0.781 56.878 56.048 0.083 0.000 1.309 204 H CB -0.215 29.598 29.762 0.084 0.000 1.392 204 H HN 0.127 nan 8.280 nan 0.000 0.554 205 L N 0.900 121.928 121.223 -0.326 0.000 2.509 205 L HA 0.109 4.449 4.340 -0.001 0.000 0.222 205 L C 0.235 177.121 176.870 0.026 0.000 1.123 205 L CA -0.322 54.449 54.840 -0.115 0.000 0.856 205 L CB 0.262 42.239 42.059 -0.136 0.000 0.985 205 L HN 0.110 nan 8.230 nan 0.000 0.456 206 V N 1.944 121.871 119.914 0.021 0.000 2.540 206 V HA -0.018 4.102 4.120 -0.001 0.000 0.297 206 V C 0.308 176.458 176.094 0.094 0.000 1.024 206 V CA 0.587 62.929 62.300 0.071 0.000 1.105 206 V CB 0.712 32.568 31.823 0.054 0.000 0.938 206 V HN 0.078 nan 8.190 nan 0.000 0.482 207 I N 4.052 124.709 120.570 0.145 0.000 2.562 207 I HA 0.491 4.660 4.170 -0.001 0.000 0.301 207 I C -0.584 175.595 176.117 0.104 0.000 1.003 207 I CA -0.337 61.029 61.300 0.110 0.000 1.127 207 I CB 2.115 40.178 38.000 0.106 0.000 1.304 207 I HN 0.638 nan 8.210 nan 0.000 0.446 208 D N 4.716 125.148 120.400 0.053 0.000 2.328 208 D HA 0.276 4.916 4.640 -0.001 0.000 0.243 208 D C -0.946 175.367 176.300 0.021 0.000 1.324 208 D CA -0.473 53.556 54.000 0.048 0.000 0.966 208 D CB 0.727 41.551 40.800 0.041 0.000 1.324 208 D HN 0.293 nan 8.370 nan 0.000 0.549 209 R N 2.353 122.863 120.500 0.017 0.000 2.407 209 R HA 0.380 4.720 4.340 -0.001 0.000 0.303 209 R C 1.167 177.469 176.300 0.004 0.000 0.981 209 R CA -0.694 55.403 56.100 -0.005 0.000 0.905 209 R CB 1.460 31.741 30.300 -0.032 0.000 1.099 209 R HN 0.197 nan 8.270 nan 0.000 0.459 210 K N 1.077 121.476 120.400 -0.002 0.000 2.442 210 K HA -0.131 4.188 4.320 -0.001 0.000 0.198 210 K C 0.494 177.093 176.600 -0.002 0.000 1.044 210 K CA 1.264 57.551 56.287 -0.000 0.000 0.948 210 K CB 0.105 32.603 32.500 -0.003 0.000 0.762 210 K HN 0.576 nan 8.250 nan 0.000 0.472 211 D N 0.414 120.812 120.400 -0.005 0.000 2.342 211 D HA -0.047 4.592 4.640 -0.001 0.000 0.221 211 D C 0.340 176.641 176.300 0.002 0.000 1.101 211 D CA -0.202 53.795 54.000 -0.005 0.000 0.837 211 D CB -0.275 40.518 40.800 -0.012 0.000 0.938 211 D HN 0.078 nan 8.370 nan 0.000 0.508 212 L N 1.135 122.365 121.223 0.011 0.000 2.562 212 L HA 0.126 4.466 4.340 -0.001 0.000 0.271 212 L C -0.868 176.006 176.870 0.006 0.000 1.167 212 L CA -0.084 54.769 54.840 0.023 0.000 0.917 212 L CB 0.521 42.602 42.059 0.036 0.000 1.187 212 L HN -0.174 nan 8.230 nan 0.000 0.482 213 V N 6.858 126.770 119.914 -0.002 0.000 2.289 213 V HA 0.229 4.348 4.120 -0.001 0.000 0.272 213 V C 0.267 176.345 176.094 -0.027 0.000 1.026 213 V CA -0.684 61.608 62.300 -0.014 0.000 0.807 213 V CB 1.179 32.992 31.823 -0.017 0.000 1.044 213 V HN 0.693 nan 8.190 nan 0.000 0.443 214 M N 3.806 123.390 119.600 -0.026 0.000 2.364 214 M HA 0.117 4.597 4.480 -0.001 0.000 0.342 214 M C 1.311 177.587 176.300 -0.041 0.000 1.601 214 M CA 0.383 55.659 55.300 -0.039 0.000 1.156 214 M CB 0.273 32.855 32.600 -0.031 0.000 1.912 214 M HN 0.756 nan 8.290 nan 0.000 0.460 215 T N -0.479 114.042 114.554 -0.054 0.000 3.069 215 T HA 0.257 4.607 4.350 -0.001 0.000 0.252 215 T C 0.439 175.111 174.700 -0.048 0.000 1.053 215 T CA -0.131 61.940 62.100 -0.048 0.000 0.964 215 T CB 0.330 69.165 68.868 -0.055 0.000 1.005 215 T HN 0.571 nan 8.240 nan 0.000 0.532 216 N N 0.988 119.656 118.700 -0.053 0.000 2.405 216 N HA 0.224 4.964 4.740 -0.001 0.000 0.274 216 N C -1.487 173.999 175.510 -0.040 0.000 1.170 216 N CA -0.577 52.446 53.050 -0.046 0.000 0.848 216 N CB 2.255 40.709 38.487 -0.055 0.000 1.629 216 N HN 0.239 nan 8.380 nan 0.000 0.481 217 Q N 0.800 120.582 119.800 -0.031 0.000 2.314 217 Q HA 0.061 4.401 4.340 -0.001 0.000 0.258 217 Q C -0.195 175.790 176.000 -0.025 0.000 0.954 217 Q CA -0.098 55.689 55.803 -0.026 0.000 0.890 217 Q CB 1.074 29.799 28.738 -0.022 0.000 1.210 217 Q HN 0.424 nan 8.270 nan 0.000 0.410 218 E N 2.514 122.700 120.200 -0.023 0.000 2.481 218 E HA -0.029 4.321 4.350 -0.001 0.000 0.263 218 E C -0.799 175.788 176.600 -0.021 0.000 0.992 218 E CA 0.169 56.558 56.400 -0.019 0.000 0.938 218 E CB 0.289 29.980 29.700 -0.015 0.000 0.933 218 E HN 0.441 nan 8.360 nan 0.000 0.453 219 I N 1.055 121.612 120.570 -0.022 0.000 2.385 219 I HA 0.322 4.492 4.170 -0.001 0.000 0.294 219 I C 0.354 176.443 176.117 -0.046 0.000 0.988 219 I CA -0.782 60.498 61.300 -0.033 0.000 1.265 219 I CB 1.699 39.677 38.000 -0.036 0.000 1.388 219 I HN 0.469 nan 8.210 nan 0.000 0.480 220 E N 4.228 124.398 120.200 -0.049 0.000 2.016 220 E HA -0.044 4.305 4.350 -0.001 0.000 0.190 220 E C 0.118 176.667 176.600 -0.085 0.000 0.985 220 E CA 1.040 57.407 56.400 -0.055 0.000 0.802 220 E CB -0.275 29.399 29.700 -0.044 0.000 0.762 220 E HN 0.708 nan 8.360 nan 0.000 0.448 221 Q N 1.426 121.169 119.800 -0.094 0.000 2.259 221 Q HA 0.258 4.598 4.340 -0.001 0.000 0.249 221 Q C -0.379 175.492 176.000 -0.215 0.000 0.914 221 Q CA -0.214 55.506 55.803 -0.138 0.000 0.904 221 Q CB 1.360 30.037 28.738 -0.102 0.000 1.213 221 Q HN 0.319 nan 8.270 nan 0.000 0.428 222 T N -0.095 114.229 114.554 -0.383 0.000 2.926 222 T HA 0.300 4.650 4.350 -0.001 0.000 0.307 222 T C 0.112 174.514 174.700 -0.497 0.000 1.059 222 T CA -0.587 61.069 62.100 -0.740 0.000 1.122 222 T CB 0.708 68.544 68.868 -1.720 0.000 0.972 222 T HN 0.612 nan 8.240 nan 0.000 0.545 223 T N 0.057 114.438 114.554 -0.288 0.000 2.903 223 T HA 0.554 4.904 4.350 -0.001 0.000 0.299 223 T C -2.880 172.051 174.700 0.384 0.000 1.093 223 T CA -1.703 60.437 62.100 0.067 0.000 1.002 223 T CB 2.201 71.092 68.868 0.037 0.000 1.127 223 T HN 0.452 nan 8.240 nan 0.000 0.488 224 P HA 0.267 nan 4.420 nan 0.000 0.218 224 P C -0.799 176.560 177.300 0.098 0.000 1.826 224 P CA -0.332 62.886 63.100 0.197 0.000 0.946 224 P CB -0.590 31.160 31.700 0.083 0.000 1.728 225 K N -1.682 118.792 120.400 0.122 0.000 2.555 225 K HA 0.528 4.847 4.320 -0.001 0.000 0.279 225 K C -0.679 175.979 176.600 0.096 0.000 0.986 225 K CA -0.834 55.499 56.287 0.077 0.000 0.880 225 K CB 0.438 32.973 32.500 0.058 0.000 1.474 225 K HN -0.152 nan 8.250 nan 0.000 0.433 226 T N -1.201 113.399 114.554 0.077 0.000 2.832 226 T HA 0.329 4.679 4.350 -0.001 0.000 0.296 226 T C -0.135 174.669 174.700 0.172 0.000 0.968 226 T CA -0.727 61.437 62.100 0.106 0.000 1.107 226 T CB 1.071 69.944 68.868 0.008 0.000 0.916 226 T HN 0.564 nan 8.240 nan 0.000 0.517 227 V N 4.611 124.656 119.914 0.219 0.000 2.349 227 V HA 0.494 4.614 4.120 -0.001 0.000 0.284 227 V C 0.251 176.417 176.094 0.120 0.000 1.014 227 V CA -1.148 61.240 62.300 0.147 0.000 0.826 227 V CB 0.919 32.788 31.823 0.077 0.000 1.009 227 V HN 1.077 nan 8.190 nan 0.000 0.431 228 R N 4.843 125.348 120.500 0.009 0.000 2.537 228 R HA 0.308 4.648 4.340 -0.001 0.000 0.280 228 R C 0.002 176.175 176.300 -0.212 0.000 1.058 228 R CA 0.121 56.023 56.100 -0.330 0.000 1.057 228 R CB 0.861 30.942 30.300 -0.366 0.000 0.973 228 R HN 0.903 nan 8.270 nan 0.000 0.438 229 L N 2.643 123.712 121.223 -0.257 0.000 2.526 229 L HA 0.396 4.736 4.340 -0.001 0.000 0.210 229 L C 1.107 177.887 176.870 -0.150 0.000 1.048 229 L CA 0.486 55.235 54.840 -0.151 0.000 0.852 229 L CB 0.582 42.573 42.059 -0.112 0.000 1.128 229 L HN 0.878 nan 8.230 nan 0.000 0.482 230 G N -0.553 108.126 108.800 -0.202 0.000 2.706 230 G HA2 0.668 4.628 3.960 -0.001 0.000 0.307 230 G HA3 0.668 4.628 3.960 -0.001 0.000 0.307 230 G C -1.736 173.069 174.900 -0.159 0.000 1.307 230 G CA -0.317 44.696 45.100 -0.144 0.000 0.790 230 G HN -0.118 nan 8.290 nan 0.000 0.503 231 I N -1.155 119.368 120.570 -0.079 0.000 3.093 231 I HA 0.528 4.697 4.170 -0.001 0.000 0.308 231 I C -1.074 175.054 176.117 0.019 0.000 1.303 231 I CA -0.973 60.304 61.300 -0.039 0.000 0.975 231 I CB 2.689 40.658 38.000 -0.052 0.000 1.286 231 I HN 0.349 nan 8.210 nan 0.000 0.459 232 V N 2.764 122.710 119.914 0.054 0.000 2.769 232 V HA 0.774 4.893 4.120 -0.001 0.000 0.312 232 V C 0.660 176.756 176.094 0.003 0.000 1.061 232 V CA 0.547 62.870 62.300 0.038 0.000 0.931 232 V CB 1.481 33.335 31.823 0.052 0.000 1.010 232 V HN 1.087 nan 8.190 nan 0.000 0.433 233 G N 4.199 112.991 108.800 -0.014 0.000 2.614 233 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.303 233 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.303 233 G C 0.709 175.602 174.900 -0.011 0.000 1.270 233 G CA 0.843 45.932 45.100 -0.019 0.000 0.988 233 G HN 0.737 nan 8.290 nan 0.000 0.551 234 K N 1.810 122.204 120.400 -0.010 0.000 2.504 234 K HA 0.281 4.601 4.320 -0.001 0.000 0.195 234 K C 1.789 178.387 176.600 -0.003 0.000 1.036 234 K CA 0.927 57.210 56.287 -0.006 0.000 0.984 234 K CB -0.233 32.264 32.500 -0.005 0.000 0.788 234 K HN 1.903 nan 8.250 nan 0.000 0.488 235 G N 1.372 110.173 108.800 0.001 0.000 2.176 235 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.252 235 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.252 235 G C 0.354 175.264 174.900 0.017 0.000 1.024 235 G CA 0.004 45.108 45.100 0.005 0.000 0.755 235 G HN 0.496 nan 8.290 nan 0.000 0.507 236 G N -1.299 107.514 108.800 0.022 0.000 2.525 236 G HA2 0.537 4.496 3.960 -0.001 0.000 0.287 236 G HA3 0.537 4.496 3.960 -0.001 0.000 0.287 236 G C 0.329 175.260 174.900 0.051 0.000 1.350 236 G CA -0.394 44.724 45.100 0.030 0.000 1.039 236 G HN 0.583 nan 8.290 nan 0.000 0.513 237 Q N -0.550 119.282 119.800 0.053 0.000 2.398 237 Q HA 0.275 4.614 4.340 -0.001 0.000 0.329 237 Q C 1.236 177.283 176.000 0.078 0.000 1.079 237 Q CA 1.256 57.100 55.803 0.068 0.000 1.041 237 Q CB 0.311 29.082 28.738 0.055 0.000 1.084 237 Q HN 1.209 nan 8.270 nan 0.000 0.386 238 G N 2.914 111.786 108.800 0.119 0.000 2.143 238 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.248 238 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.248 238 G C 0.119 175.156 174.900 0.228 0.000 0.991 238 G CA 0.412 45.611 45.100 0.165 0.000 0.689 238 G HN 0.751 nan 8.290 nan 0.000 0.522 239 E N -0.939 119.386 120.200 0.208 0.000 2.876 239 E HA 0.199 4.548 4.350 -0.001 0.000 0.208 239 E C 0.549 177.260 176.600 0.186 0.000 0.981 239 E CA -0.411 56.106 56.400 0.194 0.000 1.174 239 E CB 0.771 30.506 29.700 0.058 0.000 1.047 239 E HN 0.508 nan 8.360 nan 0.000 0.477 240 R N 0.890 121.485 120.500 0.159 0.000 2.494 240 R HA 0.498 4.838 4.340 -0.001 0.000 0.305 240 R C -0.825 175.294 176.300 -0.302 0.000 0.959 240 R CA -0.775 55.264 56.100 -0.101 0.000 0.864 240 R CB 1.619 31.833 30.300 -0.143 0.000 1.159 240 R HN -0.087 nan 8.270 nan 0.000 0.446 241 I N 3.209 123.513 120.570 -0.445 0.000 2.359 241 I HA 0.294 4.463 4.170 -0.001 0.000 0.294 241 I C -0.546 175.193 176.117 -0.631 0.000 0.987 241 I CA -0.388 60.611 61.300 -0.501 0.000 1.225 241 I CB 0.511 38.320 38.000 -0.319 0.000 1.366 241 I HN 0.424 nan 8.210 nan 0.000 0.466 242 Y N 2.331 122.346 120.300 -0.475 0.000 2.621 242 Y HA 0.563 5.112 4.550 -0.001 0.000 0.334 242 Y C 0.595 176.422 175.900 -0.121 0.000 1.074 242 Y CA -1.119 56.801 58.100 -0.299 0.000 1.149 242 Y CB 1.409 39.660 38.460 -0.348 0.000 1.302 242 Y HN 0.445 nan 8.280 nan 0.000 0.501 243 S N -0.090 115.710 115.700 0.167 0.000 2.489 243 S HA 0.123 4.592 4.470 -0.001 0.000 0.277 243 S C 0.956 175.697 174.600 0.235 0.000 1.230 243 S CA -0.148 58.141 58.200 0.148 0.000 1.053 243 S CB 0.296 63.545 63.200 0.081 0.000 0.955 243 S HN 0.819 nan 8.310 nan 0.000 0.488 244 T N 2.920 117.597 114.554 0.206 0.000 3.113 244 T HA 0.032 4.382 4.350 -0.001 0.000 0.263 244 T C 1.530 176.298 174.700 0.113 0.000 1.143 244 T CA 0.516 62.709 62.100 0.156 0.000 1.090 244 T CB -0.179 68.735 68.868 0.077 0.000 0.922 244 T HN 0.553 nan 8.240 nan 0.000 0.521 245 R N 0.960 121.505 120.500 0.075 0.000 2.275 245 R HA 0.371 4.710 4.340 -0.001 0.000 0.199 245 R C 1.465 177.768 176.300 0.006 0.000 0.989 245 R CA 0.460 56.553 56.100 -0.012 0.000 1.016 245 R CB -0.353 29.905 30.300 -0.070 0.000 0.918 245 R HN 0.579 nan 8.270 nan 0.000 0.473 246 G N -0.394 108.485 108.800 0.132 0.000 2.782 246 G HA2 0.420 4.379 3.960 -0.001 0.000 0.201 246 G HA3 0.420 4.379 3.960 -0.001 0.000 0.201 246 G C -0.207 174.862 174.900 0.281 0.000 1.374 246 G CA -0.479 44.742 45.100 0.201 0.000 1.039 246 G HN 0.225 nan 8.290 nan 0.000 0.576 247 I N -2.284 118.405 120.570 0.199 0.000 2.822 247 I HA 0.811 4.981 4.170 -0.001 0.000 0.312 247 I C 0.274 176.448 176.117 0.094 0.000 1.011 247 I CA -1.256 60.115 61.300 0.118 0.000 1.105 247 I CB 2.010 40.039 38.000 0.050 0.000 1.291 247 I HN 0.538 nan 8.210 nan 0.000 0.474 248 A N 4.231 127.079 122.820 0.047 0.000 2.322 248 A HA 0.605 4.924 4.320 -0.001 0.000 0.269 248 A C 0.199 177.761 177.584 -0.036 0.000 1.094 248 A CA -0.762 51.317 52.037 0.071 0.000 0.807 248 A CB 0.283 19.277 19.000 -0.010 0.000 1.047 248 A HN 0.792 nan 8.150 nan 0.000 0.487 249 I N -1.112 119.377 120.570 -0.135 0.000 3.211 249 I HA 0.356 4.525 4.170 -0.001 0.000 0.297 249 I C 0.231 176.298 176.117 -0.083 0.000 1.095 249 I CA -0.470 60.700 61.300 -0.217 0.000 1.239 249 I CB 0.182 37.927 38.000 -0.424 0.000 1.455 249 I HN 0.462 nan 8.210 nan 0.000 0.630 250 T N 4.584 119.100 114.554 -0.063 0.000 2.817 250 T HA 0.251 4.601 4.350 -0.001 0.000 0.295 250 T C 0.093 174.790 174.700 -0.004 0.000 0.958 250 T CA -0.302 61.786 62.100 -0.020 0.000 1.157 250 T CB -0.040 68.822 68.868 -0.010 0.000 0.898 250 T HN 0.218 nan 8.240 nan 0.000 0.536 251 L N 4.024 125.256 121.223 0.015 0.000 2.467 251 L HA 0.303 4.643 4.340 -0.001 0.000 0.270 251 L C 0.911 177.800 176.870 0.031 0.000 1.205 251 L CA 0.548 55.407 54.840 0.032 0.000 0.828 251 L CB 0.514 42.607 42.059 0.057 0.000 1.101 251 L HN 0.851 nan 8.230 nan 0.000 0.479 252 S N 0.472 116.190 115.700 0.029 0.000 2.599 252 S HA 0.818 5.288 4.470 -0.001 0.000 0.287 252 S C 0.271 174.869 174.600 -0.004 0.000 1.105 252 S CA -0.208 58.007 58.200 0.024 0.000 0.899 252 S CB 1.722 64.945 63.200 0.038 0.000 1.100 252 S HN 0.627 nan 8.310 nan 0.000 0.482 253 A N 0.069 122.855 122.820 -0.057 0.000 1.956 253 A HA 0.314 4.634 4.320 -0.001 0.000 0.212 253 A C 0.897 178.260 177.584 -0.369 0.000 1.188 253 A CA 0.344 52.235 52.037 -0.244 0.000 0.675 253 A CB -0.617 18.143 19.000 -0.400 0.000 0.845 253 A HN 0.834 nan 8.150 nan 0.000 0.455 254 Y N 0.015 120.342 120.300 0.045 0.000 2.481 254 Y HA 0.355 4.905 4.550 -0.001 0.000 0.247 254 Y C 1.617 177.534 175.900 0.027 0.000 1.151 254 Y CA -0.785 57.338 58.100 0.038 0.000 1.238 254 Y CB -0.223 38.260 38.460 0.037 0.000 1.179 254 Y HN 0.254 nan 8.280 nan 0.000 0.524 255 G N 0.585 109.461 108.800 0.127 0.000 2.474 255 G HA2 0.349 4.309 3.960 -0.001 0.000 0.233 255 G HA3 0.349 4.309 3.960 -0.001 0.000 0.233 255 G C 0.557 175.491 174.900 0.058 0.000 1.278 255 G CA 0.432 45.583 45.100 0.084 0.000 0.861 255 G HN 0.373 nan 8.290 nan 0.000 0.567 256 G N -1.111 107.718 108.800 0.047 0.000 3.107 256 G HA2 0.884 4.844 3.960 -0.001 0.000 0.232 256 G HA3 0.884 4.844 3.960 -0.001 0.000 0.232 256 G C 0.229 175.136 174.900 0.012 0.000 1.339 256 G CA -0.014 45.102 45.100 0.026 0.000 1.033 256 G HN 2.074 nan 8.290 nan 0.000 0.567 257 G N -1.789 107.004 108.800 -0.011 0.000 2.663 257 G HA2 0.095 4.055 3.960 -0.001 0.000 0.686 257 G HA3 0.095 4.055 3.960 -0.001 0.000 0.686 257 G C 0.552 175.391 174.900 -0.102 0.000 1.246 257 G CA 0.137 45.215 45.100 -0.036 0.000 0.795 257 G HN 1.281 nan 8.290 nan 0.000 0.627 258 I N -0.051 120.383 120.570 -0.226 0.000 2.335 258 I HA 0.075 4.245 4.170 -0.001 0.000 0.251 258 I C 1.666 177.541 176.117 -0.403 0.000 1.129 258 I CA 1.345 62.415 61.300 -0.384 0.000 1.402 258 I CB -0.295 37.331 38.000 -0.623 0.000 1.069 258 I HN 0.408 nan 8.210 nan 0.000 0.424 259 F N 1.598 121.528 119.950 -0.034 0.000 2.974 259 F HA 0.506 5.033 4.527 -0.001 0.000 0.292 259 F C 1.140 176.887 175.800 -0.088 0.000 1.209 259 F CA -0.644 57.325 58.000 -0.051 0.000 1.366 259 F CB -1.408 37.577 39.000 -0.026 0.000 1.033 259 F HN -0.063 nan 8.300 nan 0.000 0.516 260 A N 0.944 123.765 122.820 0.001 0.000 2.573 260 A HA 0.122 4.442 4.320 -0.001 0.000 0.250 260 A C 1.332 178.837 177.584 -0.132 0.000 1.049 260 A CA 0.371 52.381 52.037 -0.044 0.000 0.767 260 A CB -0.277 18.694 19.000 -0.048 0.000 0.965 260 A HN 0.792 nan 8.150 nan 0.000 0.514 261 K N -0.230 120.131 120.400 -0.065 0.000 3.587 261 K HA -0.241 4.078 4.320 -0.001 0.000 0.294 261 K C 0.997 177.554 176.600 -0.071 0.000 1.279 261 K CA 2.090 58.333 56.287 -0.072 0.000 1.004 261 K CB -2.036 30.405 32.500 -0.097 0.000 1.276 261 K HN 1.188 nan 8.250 nan 0.000 0.459 262 T N -3.754 110.758 114.554 -0.070 0.000 3.048 262 T HA 0.421 4.771 4.350 -0.001 0.000 0.254 262 T C 0.776 175.545 174.700 0.116 0.000 0.942 262 T CA 0.879 62.986 62.100 0.011 0.000 0.931 262 T CB 1.249 70.097 68.868 -0.033 0.000 1.220 262 T HN 1.003 nan 8.240 nan 0.000 0.503 263 G N 0.046 108.902 108.800 0.095 0.000 2.699 263 G HA2 0.362 4.322 3.960 -0.001 0.000 0.686 263 G HA3 0.362 4.322 3.960 -0.001 0.000 0.686 263 G C -0.080 174.684 174.900 -0.225 0.000 1.301 263 G CA -0.439 44.671 45.100 0.016 0.000 0.816 263 G HN 1.032 nan 8.290 nan 0.000 0.595 264 G N -0.790 107.581 108.800 -0.715 0.000 2.400 264 G HA2 0.724 4.684 3.960 -0.001 0.000 0.301 264 G HA3 0.724 4.684 3.960 -0.001 0.000 0.301 264 G C -1.026 173.313 174.900 -0.936 0.000 1.154 264 G CA -0.482 43.770 45.100 -1.414 0.000 0.852 264 G HN 0.831 nan 8.290 nan 0.000 0.511 265 Y N 0.073 120.141 120.300 -0.386 0.000 2.524 265 Y HA 0.368 4.917 4.550 -0.001 0.000 0.347 265 Y C -0.189 175.632 175.900 -0.132 0.000 1.005 265 Y CA -1.063 56.942 58.100 -0.158 0.000 1.025 265 Y CB 2.544 40.952 38.460 -0.087 0.000 1.275 265 Y HN 0.376 nan 8.280 nan 0.000 0.460 266 L N 4.864 126.124 121.223 0.062 0.000 2.259 266 L HA 0.572 4.911 4.340 -0.001 0.000 0.288 266 L C -1.492 175.408 176.870 0.051 0.000 1.051 266 L CA -0.473 54.383 54.840 0.026 0.000 0.824 266 L CB 0.033 42.092 42.059 -0.000 0.000 1.206 266 L HN 0.490 nan 8.230 nan 0.000 0.429 267 V N 5.007 124.945 119.914 0.040 0.000 2.407 267 V HA 0.325 4.445 4.120 -0.001 0.000 0.291 267 V C 0.457 176.563 176.094 0.020 0.000 1.018 267 V CA -0.849 61.469 62.300 0.030 0.000 0.842 267 V CB 1.280 33.119 31.823 0.026 0.000 0.996 267 V HN 0.918 nan 8.190 nan 0.000 0.426 268 N N 3.961 122.669 118.700 0.014 0.000 2.705 268 N HA -0.238 4.502 4.740 -0.001 0.000 0.255 268 N C 1.143 176.660 175.510 0.011 0.000 1.008 268 N CA 0.566 53.622 53.050 0.010 0.000 0.742 268 N CB -0.712 37.781 38.487 0.009 0.000 0.906 268 N HN 1.427 nan 8.380 nan 0.000 0.541 269 G N -1.152 107.654 108.800 0.010 0.000 2.184 269 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.264 269 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.264 269 G C 0.038 174.947 174.900 0.015 0.000 0.975 269 G CA 1.030 46.136 45.100 0.010 0.000 0.642 269 G HN 0.506 nan 8.290 nan 0.000 0.536 270 K N -0.417 119.996 120.400 0.021 0.000 2.281 270 K HA 0.662 4.981 4.320 -0.001 0.000 0.242 270 K C -0.677 175.943 176.600 0.034 0.000 0.971 270 K CA -0.522 55.783 56.287 0.030 0.000 0.834 270 K CB 1.933 34.453 32.500 0.034 0.000 1.181 270 K HN 0.013 nan 8.250 nan 0.000 0.435 271 T N 1.764 116.350 114.554 0.054 0.000 2.758 271 T HA 0.451 4.801 4.350 -0.001 0.000 0.285 271 T C -1.147 173.625 174.700 0.119 0.000 0.981 271 T CA -0.596 61.538 62.100 0.056 0.000 0.965 271 T CB 0.248 69.176 68.868 0.099 0.000 0.927 271 T HN 0.726 nan 8.240 nan 0.000 0.448 272 R N 2.321 122.852 120.500 0.051 0.000 2.733 272 R HA 0.586 4.926 4.340 -0.001 0.000 0.272 272 R C -1.245 175.096 176.300 0.068 0.000 1.029 272 R CA -1.233 54.953 56.100 0.144 0.000 0.888 272 R CB 1.250 31.609 30.300 0.098 0.000 1.251 272 R HN 0.517 nan 8.270 nan 0.000 0.464 273 K N 1.298 121.824 120.400 0.210 0.000 2.132 273 K HA 0.434 4.754 4.320 -0.001 0.000 0.241 273 K C -0.470 176.213 176.600 0.137 0.000 1.000 273 K CA -0.899 55.502 56.287 0.191 0.000 0.911 273 K CB 1.027 33.669 32.500 0.236 0.000 1.093 273 K HN 0.405 nan 8.250 nan 0.000 0.460 274 L N 1.313 122.607 121.223 0.118 0.000 2.436 274 L HA 0.171 4.511 4.340 -0.001 0.000 0.265 274 L C 0.470 177.487 176.870 0.244 0.000 1.168 274 L CA -0.611 54.289 54.840 0.100 0.000 0.815 274 L CB 0.277 42.349 42.059 0.022 0.000 1.109 274 L HN 0.708 nan 8.230 nan 0.000 0.462 275 H N 2.777 121.917 119.070 0.117 0.000 2.511 275 H HA 0.158 4.713 4.556 -0.001 0.000 0.346 275 H C -1.902 173.486 175.328 0.100 0.000 1.128 275 H CA -1.292 54.838 56.048 0.136 0.000 1.342 275 H CB 1.464 31.257 29.762 0.052 0.000 1.470 275 H HN 0.249 nan 8.280 nan 0.000 0.546 276 P HA -0.246 nan 4.420 nan 0.000 0.218 276 P C 1.263 178.456 177.300 -0.179 0.000 1.152 276 P CA 1.863 64.746 63.100 -0.362 0.000 0.857 276 P CB 0.175 31.558 31.700 -0.528 0.000 0.787 277 R N 0.391 120.968 120.500 0.127 0.000 2.075 277 R HA -0.105 4.234 4.340 -0.001 0.000 0.232 277 R C 2.057 178.326 176.300 -0.050 0.000 1.126 277 R CA 1.527 57.677 56.100 0.082 0.000 0.963 277 R CB -0.758 29.675 30.300 0.222 0.000 0.858 277 R HN 0.166 nan 8.270 nan 0.000 0.435 278 E N -0.316 119.902 120.200 0.030 0.000 2.110 278 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 278 E C 2.115 178.627 176.600 -0.147 0.000 0.988 278 E CA 1.337 57.706 56.400 -0.052 0.000 0.804 278 E CB -0.182 29.507 29.700 -0.018 0.000 0.745 278 E HN 0.405 nan 8.360 nan 0.000 0.458 279 C N 0.877 120.061 119.300 -0.193 0.000 2.432 279 C HA -0.139 4.321 4.460 -0.001 0.000 0.277 279 C C 2.978 177.623 174.990 -0.575 0.000 1.249 279 C CA 0.910 59.747 59.018 -0.301 0.000 1.725 279 C CB -1.016 26.572 27.740 -0.252 0.000 2.028 279 C HN 0.542 nan 8.230 nan 0.000 0.477 280 A N 0.616 122.867 122.820 -0.948 0.000 1.892 280 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 280 A C 2.202 179.645 177.584 -0.236 0.000 1.188 280 A CA 1.792 53.270 52.037 -0.933 0.000 0.631 280 A CB -0.560 18.059 19.000 -0.635 0.000 0.822 280 A HN 0.695 nan 8.150 nan 0.000 0.447 281 R N -1.065 119.338 120.500 -0.160 0.000 2.092 281 R HA -0.034 4.306 4.340 -0.001 0.000 0.231 281 R C 1.925 178.195 176.300 -0.051 0.000 1.119 281 R CA 1.226 57.292 56.100 -0.056 0.000 0.970 281 R CB -0.506 29.761 30.300 -0.055 0.000 0.864 281 R HN 0.361 nan 8.270 nan 0.000 0.440 282 V N 0.889 120.747 119.914 -0.095 0.000 2.594 282 V HA -0.168 3.951 4.120 -0.001 0.000 0.253 282 V C 1.804 177.889 176.094 -0.014 0.000 1.069 282 V CA 1.321 63.580 62.300 -0.069 0.000 1.082 282 V CB -0.146 31.620 31.823 -0.095 0.000 0.680 282 V HN 0.325 nan 8.190 nan 0.000 0.469 283 M N -0.864 118.748 119.600 0.020 0.000 2.428 283 M HA 0.310 4.790 4.480 -0.001 0.000 0.239 283 M C 1.619 178.033 176.300 0.190 0.000 1.121 283 M CA 0.909 56.298 55.300 0.149 0.000 1.019 283 M CB -0.264 32.500 32.600 0.273 0.000 1.485 283 M HN 0.458 nan 8.290 nan 0.000 0.484 284 G N 0.439 109.302 108.800 0.105 0.000 2.143 284 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.249 284 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.249 284 G C -0.284 174.619 174.900 0.005 0.000 0.981 284 G CA -0.182 44.937 45.100 0.031 0.000 0.665 284 G HN 0.427 nan 8.290 nan 0.000 0.528 285 Y N 1.768 122.044 120.300 -0.040 0.000 2.346 285 Y HA 0.441 4.991 4.550 -0.000 0.000 0.330 285 Y C -1.210 174.697 175.900 0.011 0.000 1.178 285 Y CA -1.764 56.322 58.100 -0.024 0.000 1.331 285 Y CB 0.859 39.311 38.460 -0.014 0.000 1.253 285 Y HN 0.042 nan 8.280 nan 0.000 0.529 286 P HA 0.008 nan 4.420 nan 0.000 0.276 286 P C -0.258 177.148 177.300 0.177 0.000 1.230 286 P CA -0.180 62.995 63.100 0.125 0.000 0.776 286 P CB 1.176 32.935 31.700 0.099 0.000 0.888 287 D N 1.235 121.703 120.400 0.114 0.000 2.354 287 D HA -0.122 4.518 4.640 -0.001 0.000 0.216 287 D C 1.637 178.005 176.300 0.113 0.000 0.970 287 D CA 1.401 55.465 54.000 0.106 0.000 0.905 287 D CB -0.271 40.563 40.800 0.057 0.000 0.903 287 D HN 0.449 nan 8.370 nan 0.000 0.508 288 S N -0.867 114.902 115.700 0.114 0.000 2.607 288 S HA -0.114 4.356 4.470 -0.001 0.000 0.224 288 S C 0.641 175.299 174.600 0.096 0.000 0.969 288 S CA -0.477 57.771 58.200 0.080 0.000 0.927 288 S CB -0.476 62.759 63.200 0.059 0.000 0.772 288 S HN 0.235 nan 8.310 nan 0.000 0.533 289 Y N 3.285 123.626 120.300 0.068 0.000 2.359 289 Y HA 0.349 4.899 4.550 -0.001 0.000 0.334 289 Y C 0.098 176.031 175.900 0.055 0.000 1.058 289 Y CA -0.765 57.382 58.100 0.077 0.000 1.244 289 Y CB 0.523 39.127 38.460 0.240 0.000 1.187 289 Y HN 0.022 nan 8.280 nan 0.000 0.510 290 K N 6.812 126.908 120.400 -0.506 0.000 2.349 290 K HA 0.265 4.585 4.320 -0.001 0.000 0.289 290 K C -0.351 176.096 176.600 -0.254 0.000 1.064 290 K CA -0.484 55.613 56.287 -0.317 0.000 0.947 290 K CB 0.563 32.861 32.500 -0.337 0.000 1.007 290 K HN 0.586 nan 8.250 nan 0.000 0.478 291 V N 1.026 120.963 119.914 0.038 0.000 3.083 291 V HA 0.132 4.252 4.120 -0.001 0.000 0.306 291 V C 0.501 176.613 176.094 0.030 0.000 1.077 291 V CA -0.685 61.703 62.300 0.147 0.000 1.073 291 V CB 1.097 33.080 31.823 0.266 0.000 1.081 291 V HN 0.734 nan 8.190 nan 0.000 0.474 292 H N 5.001 124.052 119.070 -0.032 0.000 2.815 292 H HA 0.234 4.790 4.556 -0.001 0.000 0.350 292 H C -1.614 173.676 175.328 -0.063 0.000 1.080 292 H CA -0.829 55.188 56.048 -0.051 0.000 1.433 292 H CB 1.873 31.598 29.762 -0.061 0.000 1.432 292 H HN 0.627 nan 8.280 nan 0.000 0.592 293 P HA -0.126 nan 4.420 nan 0.000 0.219 293 P C 0.511 177.840 177.300 0.050 0.000 1.146 293 P CA 0.658 63.699 63.100 -0.098 0.000 0.808 293 P CB 0.289 31.878 31.700 -0.184 0.000 0.779 294 S N 0.184 116.062 115.700 0.296 0.000 2.416 294 S HA 0.206 4.676 4.470 -0.001 0.000 0.287 294 S C 1.467 176.039 174.600 -0.047 0.000 1.139 294 S CA -0.116 58.126 58.200 0.070 0.000 1.058 294 S CB 0.035 63.181 63.200 -0.091 0.000 0.967 294 S HN 0.227 nan 8.310 nan 0.000 0.495 295 T N 2.815 117.307 114.554 -0.102 0.000 2.708 295 T HA -0.145 4.205 4.350 -0.001 0.000 0.266 295 T C 2.033 176.614 174.700 -0.198 0.000 1.037 295 T CA 1.725 63.681 62.100 -0.240 0.000 1.146 295 T CB -0.894 67.841 68.868 -0.221 0.000 0.865 295 T HN 0.568 nan 8.240 nan 0.000 0.435 296 S N 0.719 116.391 115.700 -0.046 0.000 2.365 296 S HA -0.213 4.256 4.470 -0.001 0.000 0.225 296 S C 2.347 176.915 174.600 -0.053 0.000 1.039 296 S CA 1.338 59.562 58.200 0.041 0.000 1.033 296 S CB -0.579 62.618 63.200 -0.006 0.000 0.887 296 S HN 0.475 nan 8.310 nan 0.000 0.447 297 Q N 0.663 120.328 119.800 -0.225 0.000 2.124 297 Q HA 0.043 4.383 4.340 -0.001 0.000 0.202 297 Q C 2.518 178.377 176.000 -0.234 0.000 0.977 297 Q CA 1.468 57.063 55.803 -0.347 0.000 0.850 297 Q CB -0.990 27.282 28.738 -0.777 0.000 0.901 297 Q HN 0.656 nan 8.270 nan 0.000 0.429 298 A N 0.056 122.766 122.820 -0.183 0.000 1.877 298 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 298 A C 1.882 179.479 177.584 0.022 0.000 1.186 298 A CA 1.298 53.273 52.037 -0.104 0.000 0.620 298 A CB -0.879 18.069 19.000 -0.088 0.000 0.822 298 A HN 0.303 nan 8.150 nan 0.000 0.443 299 Y N 0.189 120.519 120.300 0.049 0.000 2.207 299 Y HA -0.196 4.354 4.550 -0.001 0.000 0.287 299 Y C 2.398 178.306 175.900 0.013 0.000 1.156 299 Y CA 1.584 59.724 58.100 0.068 0.000 1.182 299 Y CB -0.388 38.085 38.460 0.021 0.000 0.979 299 Y HN 0.390 nan 8.280 nan 0.000 0.521 300 K N 0.319 120.770 120.400 0.085 0.000 2.025 300 K HA -0.226 4.093 4.320 -0.001 0.000 0.207 300 K C 1.916 178.464 176.600 -0.088 0.000 1.049 300 K CA 1.729 57.978 56.287 -0.064 0.000 0.933 300 K CB -0.116 32.297 32.500 -0.146 0.000 0.714 300 K HN 0.397 nan 8.250 nan 0.000 0.438 301 Q N -0.550 119.181 119.800 -0.116 0.000 2.050 301 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 301 Q C 2.001 177.876 176.000 -0.208 0.000 0.980 301 Q CA 1.726 57.418 55.803 -0.185 0.000 0.840 301 Q CB -0.142 28.426 28.738 -0.284 0.000 0.898 301 Q HN 0.257 nan 8.270 nan 0.000 0.424 302 F N 0.250 120.157 119.950 -0.072 0.000 2.259 302 F HA -0.015 4.512 4.527 -0.001 0.000 0.298 302 F C 2.285 178.064 175.800 -0.036 0.000 1.088 302 F CA 1.101 59.041 58.000 -0.100 0.000 1.358 302 F CB -0.854 38.082 39.000 -0.107 0.000 1.040 302 F HN 0.122 nan 8.300 nan 0.000 0.505 303 G N 0.585 109.472 108.800 0.145 0.000 2.446 303 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.217 303 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.217 303 G C 1.135 176.054 174.900 0.032 0.000 1.168 303 G CA 1.214 46.357 45.100 0.072 0.000 0.771 303 G HN 0.449 nan 8.290 nan 0.000 0.551 304 N N -0.415 118.286 118.700 0.001 0.000 2.321 304 N HA 0.232 4.972 4.740 -0.001 0.000 0.242 304 N C 0.461 175.991 175.510 0.033 0.000 1.141 304 N CA 0.102 53.155 53.050 0.006 0.000 0.864 304 N CB 0.489 38.969 38.487 -0.012 0.000 1.100 304 N HN 0.195 nan 8.380 nan 0.000 0.510 305 S N -0.704 115.034 115.700 0.064 0.000 2.481 305 S HA 0.590 5.060 4.470 -0.001 0.000 0.267 305 S C -0.307 174.361 174.600 0.113 0.000 1.174 305 S CA -0.427 57.839 58.200 0.110 0.000 1.027 305 S CB 0.538 63.820 63.200 0.137 0.000 1.117 305 S HN 0.077 nan 8.310 nan 0.000 0.495 306 V N 0.523 120.524 119.914 0.145 0.000 3.040 306 V HA 0.636 4.756 4.120 -0.001 0.000 0.312 306 V C -1.170 174.970 176.094 0.076 0.000 1.115 306 V CA -0.717 61.617 62.300 0.057 0.000 0.998 306 V CB 2.025 33.787 31.823 -0.101 0.000 1.042 306 V HN 0.570 nan 8.190 nan 0.000 0.433 307 V N 7.516 127.452 119.914 0.036 0.000 2.352 307 V HA 0.142 4.262 4.120 -0.001 0.000 0.253 307 V C 1.622 177.658 176.094 -0.097 0.000 1.083 307 V CA -0.166 62.145 62.300 0.019 0.000 0.993 307 V CB 0.292 32.142 31.823 0.046 0.000 1.111 307 V HN 0.785 nan 8.190 nan 0.000 0.490 308 I N 3.924 124.387 120.570 -0.179 0.000 2.121 308 I HA -0.322 3.848 4.170 -0.001 0.000 0.243 308 I C 2.152 178.122 176.117 -0.245 0.000 1.047 308 I CA 1.970 63.099 61.300 -0.284 0.000 1.308 308 I CB -1.288 36.481 38.000 -0.385 0.000 1.015 308 I HN 0.597 nan 8.210 nan 0.000 0.410 309 N N 0.901 119.493 118.700 -0.181 0.000 2.036 309 N HA -0.157 4.582 4.740 -0.001 0.000 0.195 309 N C 1.934 177.282 175.510 -0.269 0.000 1.037 309 N CA 1.499 54.419 53.050 -0.216 0.000 0.855 309 N CB -0.835 37.642 38.487 -0.017 0.000 1.033 309 N HN 0.224 nan 8.380 nan 0.000 0.423 310 V N 0.570 120.420 119.914 -0.107 0.000 2.287 310 V HA -0.181 3.938 4.120 -0.001 0.000 0.248 310 V C 2.210 178.148 176.094 -0.260 0.000 1.053 310 V CA 1.235 63.441 62.300 -0.156 0.000 1.027 310 V CB -0.607 31.097 31.823 -0.199 0.000 0.646 310 V HN 0.219 nan 8.190 nan 0.000 0.447 311 L N -0.379 120.683 121.223 -0.267 0.000 2.079 311 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 311 L C 2.531 179.319 176.870 -0.136 0.000 1.081 311 L CA 1.840 56.544 54.840 -0.226 0.000 0.752 311 L CB -0.851 40.966 42.059 -0.403 0.000 0.896 311 L HN 0.403 nan 8.230 nan 0.000 0.433 312 Q N -2.122 117.526 119.800 -0.252 0.000 2.020 312 Q HA -0.237 4.103 4.340 -0.001 0.000 0.202 312 Q C 2.209 178.101 176.000 -0.180 0.000 0.982 312 Q CA 1.909 57.558 55.803 -0.257 0.000 0.838 312 Q CB -0.324 28.164 28.738 -0.418 0.000 0.899 312 Q HN 0.438 nan 8.270 nan 0.000 0.423 313 Y N 0.525 120.800 120.300 -0.043 0.000 2.207 313 Y HA -0.223 4.326 4.550 -0.001 0.000 0.287 313 Y C 2.024 177.910 175.900 -0.022 0.000 1.156 313 Y CA 0.868 58.950 58.100 -0.030 0.000 1.182 313 Y CB -0.400 38.018 38.460 -0.070 0.000 0.979 313 Y HN 0.140 nan 8.280 nan 0.000 0.521 314 I N -0.778 119.821 120.570 0.049 0.000 2.233 314 I HA -0.270 3.900 4.170 -0.001 0.000 0.243 314 I C 2.591 178.684 176.117 -0.040 0.000 1.093 314 I CA 1.053 62.346 61.300 -0.013 0.000 1.380 314 I CB -0.708 37.266 38.000 -0.045 0.000 1.067 314 I HN 0.161 nan 8.210 nan 0.000 0.413 315 A N 0.314 123.128 122.820 -0.011 0.000 1.908 315 A HA -0.307 4.013 4.320 -0.001 0.000 0.218 315 A C 2.305 179.905 177.584 0.026 0.000 1.181 315 A CA 1.726 53.754 52.037 -0.016 0.000 0.627 315 A CB -1.151 17.876 19.000 0.045 0.000 0.818 315 A HN 0.518 nan 8.150 nan 0.000 0.445 316 Y N 1.146 121.431 120.300 -0.026 0.000 2.181 316 Y HA -0.220 4.330 4.550 -0.001 0.000 0.288 316 Y C 2.052 177.960 175.900 0.014 0.000 1.146 316 Y CA 2.190 60.289 58.100 -0.001 0.000 1.164 316 Y CB -0.199 38.273 38.460 0.019 0.000 0.982 316 Y HN 0.358 nan 8.280 nan 0.000 0.515 317 N N 0.071 118.854 118.700 0.138 0.000 2.396 317 N HA -0.087 4.653 4.740 -0.001 0.000 0.180 317 N C 1.738 177.336 175.510 0.147 0.000 1.028 317 N CA 1.267 54.353 53.050 0.059 0.000 0.893 317 N CB -0.231 38.217 38.487 -0.064 0.000 0.967 317 N HN 0.437 nan 8.380 nan 0.000 0.440 318 I N -0.315 120.340 120.570 0.142 0.000 2.286 318 I HA -0.095 4.074 4.170 -0.001 0.000 0.245 318 I C 2.244 178.422 176.117 0.101 0.000 1.104 318 I CA 1.012 62.407 61.300 0.158 0.000 1.397 318 I CB -0.437 37.497 38.000 -0.111 0.000 1.072 318 I HN 0.148 nan 8.210 nan 0.000 0.417 319 G N -0.063 108.717 108.800 -0.034 0.000 2.394 319 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.215 319 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.215 319 G C 1.749 176.581 174.900 -0.113 0.000 1.165 319 G CA 0.727 45.774 45.100 -0.088 0.000 0.784 319 G HN 0.308 nan 8.290 nan 0.000 0.535 320 S N 0.922 116.509 115.700 -0.189 0.000 2.365 320 S HA -0.149 4.321 4.470 -0.001 0.000 0.225 320 S C 2.758 177.335 174.600 -0.038 0.000 1.039 320 S CA 1.618 59.731 58.200 -0.145 0.000 1.033 320 S CB -0.285 62.832 63.200 -0.139 0.000 0.887 320 S HN 0.381 nan 8.310 nan 0.000 0.447 321 S N 1.430 117.123 115.700 -0.013 0.000 2.355 321 S HA 0.090 4.560 4.470 -0.001 0.000 0.222 321 S C 1.824 176.412 174.600 -0.020 0.000 1.031 321 S CA 0.802 58.983 58.200 -0.030 0.000 0.993 321 S CB -0.421 62.732 63.200 -0.078 0.000 0.859 321 S HN 0.346 nan 8.310 nan 0.000 0.453 322 L N 1.842 123.072 121.223 0.012 0.000 2.127 322 L HA -0.130 4.210 4.340 -0.001 0.000 0.211 322 L C 1.881 178.755 176.870 0.008 0.000 1.089 322 L CA 0.876 55.730 54.840 0.024 0.000 0.757 322 L CB -0.495 41.612 42.059 0.080 0.000 0.899 322 L HN 0.320 nan 8.230 nan 0.000 0.434 323 N N -0.500 118.207 118.700 0.013 0.000 2.416 323 N HA -0.074 4.666 4.740 -0.001 0.000 0.177 323 N C 0.400 175.928 175.510 0.032 0.000 1.036 323 N CA 0.288 53.342 53.050 0.006 0.000 0.901 323 N CB 0.084 38.567 38.487 -0.007 0.000 0.976 323 N HN 0.099 nan 8.380 nan 0.000 0.444 324 F N 2.755 122.655 119.950 -0.083 0.000 2.468 324 F HA 0.130 4.657 4.527 -0.000 0.000 0.356 324 F C -0.030 175.716 175.800 -0.091 0.000 1.167 324 F CA -0.165 57.788 58.000 -0.079 0.000 1.135 324 F CB 0.031 38.985 39.000 -0.078 0.000 1.197 324 F HN -0.271 nan 8.300 nan 0.000 0.569 325 K N 7.476 127.565 120.400 -0.518 0.000 2.992 325 K HA 0.247 4.567 4.320 -0.001 0.000 0.178 325 K C -2.321 173.939 176.600 -0.567 0.000 1.122 325 K CA -1.401 54.601 56.287 -0.475 0.000 0.926 325 K CB 0.501 32.822 32.500 -0.298 0.000 1.121 325 K HN 0.409 nan 8.250 nan 0.000 0.610 326 P HA 0.049 nan 4.420 nan 0.000 0.273 326 P C -0.424 176.685 177.300 -0.318 0.000 1.250 326 P CA -0.165 62.663 63.100 -0.453 0.000 0.793 326 P CB 0.649 32.089 31.700 -0.433 0.000 1.011 327 Y N 0.000 120.214 120.300 -0.144 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 38.419 38.460 -0.068 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758