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 1hsb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DRNTRNVKAQ SQTDRVDLGT LRGYYNQSEA GSHTIQMMYG DATA SEQUENCE cDVGSDGRFL RGYRQDAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQWRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWVAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.783 174.900 -0.195 0.000 0.946 1 G CA 0.000 45.034 45.100 -0.111 0.000 0.502 2 S N 0.116 115.678 115.700 -0.230 0.000 2.593 2 S HA 0.623 5.093 4.470 0.000 0.000 0.269 2 S C -0.368 173.945 174.600 -0.479 0.000 1.334 2 S CA -0.239 57.838 58.200 -0.205 0.000 1.015 2 S CB 0.494 63.620 63.200 -0.123 0.000 0.912 2 S HN 0.548 nan 8.310 nan 0.000 0.541 3 H N -0.172 118.909 119.070 0.017 0.000 3.016 3 H HA 0.547 5.103 4.556 0.000 0.000 0.362 3 H C -0.742 174.627 175.328 0.067 0.000 1.233 3 H CA -0.602 55.474 56.048 0.045 0.000 1.124 3 H CB 1.980 31.767 29.762 0.042 0.000 1.850 3 H HN 0.703 nan 8.280 nan 0.000 0.549 4 S N 1.319 117.155 115.700 0.227 0.000 2.569 4 S HA 0.627 5.097 4.470 0.000 0.000 0.280 4 S C -0.619 174.141 174.600 0.266 0.000 1.111 4 S CA -0.942 57.390 58.200 0.220 0.000 0.887 4 S CB 2.684 66.019 63.200 0.225 0.000 1.095 4 S HN 0.591 nan 8.310 nan 0.000 0.476 5 M N 2.357 122.118 119.600 0.269 0.000 2.321 5 M HA 0.600 5.081 4.480 0.000 0.000 0.315 5 M C -1.257 175.221 176.300 0.297 0.000 1.052 5 M CA -0.361 55.136 55.300 0.329 0.000 0.936 5 M CB 1.490 34.325 32.600 0.391 0.000 1.639 5 M HN 0.884 nan 8.290 nan 0.000 0.433 6 R N 3.155 123.809 120.500 0.256 0.000 2.673 6 R HA 0.526 4.866 4.340 0.000 0.000 0.281 6 R C -2.055 174.168 176.300 -0.129 0.000 0.991 6 R CA -0.680 55.478 56.100 0.097 0.000 0.896 6 R CB 2.339 32.719 30.300 0.134 0.000 1.201 6 R HN 0.637 nan 8.270 nan 0.000 0.457 7 Y N 1.251 121.295 120.300 -0.427 0.000 2.446 7 Y HA 0.500 5.050 4.550 0.000 0.000 0.345 7 Y C -0.693 174.821 175.900 -0.644 0.000 0.984 7 Y CA -0.619 57.235 58.100 -0.410 0.000 1.058 7 Y CB 1.666 39.699 38.460 -0.713 0.000 1.220 7 Y HN 0.386 nan 8.280 nan 0.000 0.455 8 F N 2.889 122.888 119.950 0.082 0.000 2.518 8 F HA 0.496 5.023 4.527 0.000 0.000 0.323 8 F C -1.194 174.776 175.800 0.283 0.000 1.129 8 F CA -1.223 56.840 58.000 0.104 0.000 0.920 8 F CB 1.115 40.213 39.000 0.163 0.000 1.160 8 F HN 0.262 nan 8.300 nan 0.000 0.440 9 Y N 0.831 121.259 120.300 0.215 0.000 2.446 9 Y HA 0.712 5.262 4.550 0.000 0.000 0.345 9 Y C -0.042 175.907 175.900 0.083 0.000 0.984 9 Y CA -2.006 56.145 58.100 0.086 0.000 1.058 9 Y CB 2.333 40.946 38.460 0.255 0.000 1.220 9 Y HN 0.402 nan 8.280 nan 0.000 0.455 10 T N 1.519 116.135 114.554 0.103 0.000 2.971 10 T HA 0.494 4.844 4.350 0.000 0.000 0.304 10 T C -0.809 173.958 174.700 0.112 0.000 1.038 10 T CA -0.781 61.394 62.100 0.124 0.000 1.007 10 T CB 1.521 70.436 68.868 0.079 0.000 1.055 10 T HN 0.416 nan 8.240 nan 0.000 0.451 11 S N 1.787 117.622 115.700 0.225 0.000 2.502 11 S HA 0.717 5.187 4.470 0.000 0.000 0.304 11 S C -0.629 174.075 174.600 0.174 0.000 1.097 11 S CA -0.668 57.695 58.200 0.271 0.000 1.045 11 S CB 1.387 64.780 63.200 0.322 0.000 1.019 11 S HN 0.534 nan 8.310 nan 0.000 0.481 12 V N 3.483 123.481 119.914 0.140 0.000 2.443 12 V HA 0.408 4.528 4.120 0.000 0.000 0.293 12 V C 0.207 176.356 176.094 0.091 0.000 1.021 12 V CA -0.934 61.423 62.300 0.094 0.000 0.848 12 V CB 1.567 33.424 31.823 0.056 0.000 0.998 12 V HN 0.986 nan 8.190 nan 0.000 0.424 13 S N 5.109 120.868 115.700 0.098 0.000 2.572 13 S HA 0.407 4.877 4.470 0.000 0.000 0.279 13 S C 0.111 174.743 174.600 0.053 0.000 1.341 13 S CA -0.499 57.753 58.200 0.088 0.000 1.043 13 S CB 0.614 63.885 63.200 0.119 0.000 0.887 13 S HN 0.697 nan 8.310 nan 0.000 0.516 14 R N 2.311 122.839 120.500 0.047 0.000 2.587 14 R HA 0.250 4.590 4.340 0.000 0.000 0.283 14 R C -2.221 174.096 176.300 0.027 0.000 1.472 14 R CA -1.731 54.387 56.100 0.030 0.000 1.578 14 R CB 0.641 30.959 30.300 0.030 0.000 1.130 14 R HN 0.532 nan 8.270 nan 0.000 0.602 15 P HA -0.153 nan 4.420 nan 0.000 0.217 15 P C 1.398 178.709 177.300 0.019 0.000 1.148 15 P CA 1.124 64.241 63.100 0.028 0.000 0.828 15 P CB 0.325 32.042 31.700 0.028 0.000 0.783 16 G N -1.587 107.220 108.800 0.013 0.000 2.443 16 G HA2 -0.140 3.820 3.960 0.000 0.000 0.219 16 G HA3 -0.140 3.820 3.960 0.000 0.000 0.219 16 G C 0.656 175.563 174.900 0.011 0.000 1.131 16 G CA 0.153 45.259 45.100 0.010 0.000 0.775 16 G HN 0.296 nan 8.290 nan 0.000 0.547 17 R N -2.297 118.211 120.500 0.013 0.000 2.907 17 R HA 0.457 4.797 4.340 0.000 0.000 0.246 17 R C 0.141 176.451 176.300 0.016 0.000 1.082 17 R CA 0.219 56.327 56.100 0.013 0.000 1.003 17 R CB 0.073 30.378 30.300 0.009 0.000 1.261 17 R HN 0.935 nan 8.270 nan 0.000 0.474 18 G N 2.615 111.425 108.800 0.017 0.000 2.584 18 G HA2 -0.278 3.682 3.960 0.000 0.000 0.229 18 G HA3 -0.278 3.682 3.960 0.000 0.000 0.229 18 G C -0.633 174.283 174.900 0.026 0.000 1.320 18 G CA 0.202 45.314 45.100 0.020 0.000 0.891 18 G HN 0.873 nan 8.290 nan 0.000 0.573 19 E N -0.086 120.133 120.200 0.031 0.000 2.285 19 E HA 0.724 5.074 4.350 0.000 0.000 0.254 19 E C -2.738 173.895 176.600 0.055 0.000 1.011 19 E CA -1.940 54.483 56.400 0.038 0.000 0.873 19 E CB 1.366 31.084 29.700 0.031 0.000 1.229 19 E HN 0.385 nan 8.360 nan 0.000 0.422 20 P HA 0.106 nan 4.420 nan 0.000 0.272 20 P C -0.888 176.486 177.300 0.122 0.000 1.223 20 P CA -0.409 62.749 63.100 0.097 0.000 0.784 20 P CB 0.472 32.242 31.700 0.117 0.000 0.923 21 R N 2.369 122.938 120.500 0.115 0.000 2.489 21 R HA 0.295 4.635 4.340 0.000 0.000 0.287 21 R C -1.325 175.108 176.300 0.222 0.000 1.053 21 R CA 0.176 56.355 56.100 0.130 0.000 1.036 21 R CB -0.904 29.442 30.300 0.076 0.000 0.966 21 R HN 0.386 nan 8.270 nan 0.000 0.432 22 F N 6.039 126.044 119.950 0.092 0.000 2.477 22 F HA 0.560 5.087 4.527 0.000 0.000 0.335 22 F C -1.127 174.766 175.800 0.155 0.000 1.130 22 F CA -1.068 57.005 58.000 0.123 0.000 0.948 22 F CB 0.940 40.018 39.000 0.131 0.000 1.154 22 F HN 0.436 nan 8.300 nan 0.000 0.439 23 I N 5.721 126.002 120.570 -0.483 0.000 2.466 23 I HA 0.670 4.840 4.170 0.000 0.000 0.289 23 I C -0.781 175.050 176.117 -0.477 0.000 1.026 23 I CA -0.855 60.244 61.300 -0.335 0.000 1.078 23 I CB 1.933 39.865 38.000 -0.114 0.000 1.249 23 I HN 0.760 nan 8.210 nan 0.000 0.429 24 A N 6.334 128.996 122.820 -0.263 0.000 2.343 24 A HA 0.890 5.210 4.320 0.000 0.000 0.316 24 A C -0.777 176.903 177.584 0.161 0.000 1.104 24 A CA -0.577 51.468 52.037 0.013 0.000 0.768 24 A CB 1.525 20.525 19.000 0.001 0.000 1.213 24 A HN 0.580 nan 8.150 nan 0.000 0.456 25 V N -0.125 119.934 119.914 0.241 0.000 2.789 25 V HA 0.979 5.099 4.120 0.000 0.000 0.311 25 V C 0.151 176.261 176.094 0.026 0.000 1.073 25 V CA -0.141 62.197 62.300 0.063 0.000 0.921 25 V CB 1.405 33.211 31.823 -0.027 0.000 1.009 25 V HN 1.384 nan 8.190 nan 0.000 0.426 26 G N 1.880 110.448 108.800 -0.387 0.000 2.448 26 G HA2 0.733 4.693 3.960 0.000 0.000 0.324 26 G HA3 0.733 4.693 3.960 0.000 0.000 0.324 26 G C -1.972 172.576 174.900 -0.587 0.000 1.203 26 G CA -0.727 43.930 45.100 -0.739 0.000 0.954 26 G HN 0.689 nan 8.290 nan 0.000 0.480 27 Y N -0.235 120.136 120.300 0.118 0.000 2.477 27 Y HA 0.503 5.054 4.550 0.000 0.000 0.347 27 Y C -0.209 176.003 175.900 0.519 0.000 0.981 27 Y CA -0.799 57.549 58.100 0.413 0.000 1.033 27 Y CB 2.923 41.586 38.460 0.338 0.000 1.245 27 Y HN 0.362 nan 8.280 nan 0.000 0.455 28 V N 4.287 124.590 119.914 0.648 0.000 2.357 28 V HA 0.254 4.374 4.120 0.000 0.000 0.284 28 V C -0.162 176.199 176.094 0.445 0.000 1.018 28 V CA -0.672 61.878 62.300 0.417 0.000 0.841 28 V CB 0.839 32.781 31.823 0.198 0.000 0.991 28 V HN 0.988 nan 8.190 nan 0.000 0.437 29 D N 3.475 124.099 120.400 0.374 0.000 3.899 29 D HA -0.253 4.387 4.640 0.000 0.000 0.146 29 D C 0.565 177.050 176.300 0.308 0.000 0.820 29 D CA 2.020 56.194 54.000 0.290 0.000 1.056 29 D CB -0.286 40.689 40.800 0.293 0.000 0.474 29 D HN 0.697 nan 8.370 nan 0.000 0.457 30 D N 0.614 121.212 120.400 0.330 0.000 2.388 30 D HA 0.136 4.777 4.640 0.000 0.000 0.221 30 D C -0.325 176.399 176.300 0.706 0.000 1.133 30 D CA 0.342 54.557 54.000 0.358 0.000 0.831 30 D CB 0.285 41.125 40.800 0.067 0.000 0.962 30 D HN 0.053 nan 8.370 nan 0.000 0.502 31 T N 1.205 116.196 114.554 0.729 0.000 2.801 31 T HA 0.130 4.480 4.350 0.000 0.000 0.306 31 T C 0.167 175.180 174.700 0.522 0.000 1.020 31 T CA -0.474 61.994 62.100 0.614 0.000 0.948 31 T CB 1.865 71.061 68.868 0.547 0.000 0.962 31 T HN -0.002 nan 8.240 nan 0.000 0.465 32 Q N 2.931 122.875 119.800 0.241 0.000 2.300 32 Q HA 0.150 4.490 4.340 0.000 0.000 0.280 32 Q C -0.079 175.896 176.000 -0.042 0.000 1.033 32 Q CA 0.174 55.810 55.803 -0.280 0.000 0.903 32 Q CB 0.246 28.752 28.738 -0.386 0.000 1.195 32 Q HN 0.826 nan 8.270 nan 0.000 0.386 33 F N 2.735 122.543 119.950 -0.237 0.000 2.834 33 F HA 0.303 4.830 4.527 0.000 0.000 0.332 33 F C -0.516 175.172 175.800 -0.188 0.000 1.056 33 F CA -0.378 57.437 58.000 -0.309 0.000 1.178 33 F CB 0.204 38.911 39.000 -0.488 0.000 1.037 33 F HN 0.188 nan 8.300 nan 0.000 0.580 34 V N 0.376 119.861 119.914 -0.714 0.000 3.181 34 V HA 0.939 5.059 4.120 0.000 0.000 0.308 34 V C -1.094 174.881 176.094 -0.198 0.000 1.214 34 V CA -1.242 60.866 62.300 -0.320 0.000 1.053 34 V CB 1.989 33.668 31.823 -0.241 0.000 1.069 34 V HN 0.531 nan 8.190 nan 0.000 0.441 35 R N 0.911 121.406 120.500 -0.007 0.000 2.692 35 R HA 0.821 5.161 4.340 0.000 0.000 0.269 35 R C -1.932 174.473 176.300 0.173 0.000 1.030 35 R CA -0.559 55.567 56.100 0.043 0.000 0.882 35 R CB 1.437 31.721 30.300 -0.027 0.000 1.250 35 R HN 0.974 nan 8.270 nan 0.000 0.465 36 F N 1.165 121.126 119.950 0.019 0.000 2.569 36 F HA 0.566 5.093 4.527 0.000 0.000 0.312 36 F C -1.625 174.181 175.800 0.011 0.000 1.109 36 F CA -0.584 57.445 58.000 0.048 0.000 0.919 36 F CB 2.410 41.477 39.000 0.112 0.000 1.211 36 F HN 0.720 nan 8.300 nan 0.000 0.446 37 D N 2.607 122.695 120.400 -0.521 0.000 2.788 37 D HA 0.183 4.824 4.640 0.000 0.000 0.247 37 D C 0.492 176.495 176.300 -0.496 0.000 1.236 37 D CA -0.020 53.793 54.000 -0.312 0.000 0.898 37 D CB 2.186 42.871 40.800 -0.193 0.000 1.401 37 D HN 0.540 nan 8.370 nan 0.000 0.549 38 S N 2.621 118.233 115.700 -0.147 0.000 2.419 38 S HA -0.176 4.295 4.470 0.000 0.000 0.233 38 S C 1.029 175.586 174.600 -0.070 0.000 1.016 38 S CA 0.945 59.126 58.200 -0.032 0.000 0.974 38 S CB 0.030 63.382 63.200 0.253 0.000 0.786 38 S HN 0.399 nan 8.310 nan 0.000 0.492 39 D N 2.061 122.419 120.400 -0.070 0.000 2.347 39 D HA 0.393 5.033 4.640 0.000 0.000 0.215 39 D C 0.927 177.172 176.300 -0.092 0.000 0.976 39 D CA 0.719 54.684 54.000 -0.059 0.000 0.884 39 D CB -0.106 40.671 40.800 -0.039 0.000 0.915 39 D HN 0.632 nan 8.370 nan 0.000 0.526 40 A N 0.107 122.834 122.820 -0.155 0.000 2.296 40 A HA 0.573 4.893 4.320 0.000 0.000 0.264 40 A C 1.548 179.052 177.584 -0.133 0.000 1.097 40 A CA 0.270 52.218 52.037 -0.149 0.000 0.811 40 A CB 0.567 19.452 19.000 -0.192 0.000 1.072 40 A HN 0.115 nan 8.150 nan 0.000 0.495 41 A N 0.408 123.168 122.820 -0.101 0.000 1.873 41 A HA -0.051 4.269 4.320 0.000 0.000 0.215 41 A C 2.429 179.972 177.584 -0.068 0.000 1.186 41 A CA 2.368 54.362 52.037 -0.073 0.000 0.616 41 A CB -1.292 17.672 19.000 -0.059 0.000 0.823 41 A HN 1.691 nan 8.150 nan 0.000 0.442 42 S N -1.782 113.869 115.700 -0.082 0.000 2.400 42 S HA -0.222 4.248 4.470 0.000 0.000 0.232 42 S C 0.977 175.569 174.600 -0.013 0.000 1.025 42 S CA 1.368 59.537 58.200 -0.051 0.000 0.993 42 S CB -0.388 62.776 63.200 -0.060 0.000 0.808 42 S HN 0.537 nan 8.310 nan 0.000 0.478 43 Q N 0.241 120.006 119.800 -0.057 0.000 2.461 43 Q HA -0.135 4.205 4.340 0.000 0.000 0.273 43 Q C -0.658 175.505 176.000 0.271 0.000 1.163 43 Q CA 1.010 56.833 55.803 0.033 0.000 0.929 43 Q CB -1.123 27.668 28.738 0.088 0.000 1.334 43 Q HN 0.657 nan 8.270 nan 0.000 0.499 44 R N -0.394 120.224 120.500 0.195 0.000 2.807 44 R HA 0.507 4.847 4.340 0.000 0.000 0.276 44 R C 0.240 176.799 176.300 0.432 0.000 0.979 44 R CA -1.350 54.936 56.100 0.311 0.000 0.928 44 R CB 0.755 31.149 30.300 0.158 0.000 1.191 44 R HN 0.148 nan 8.270 nan 0.000 0.471 45 M N 1.669 121.570 119.600 0.501 0.000 2.252 45 M HA 0.058 4.538 4.480 0.000 0.000 0.348 45 M C -0.440 176.100 176.300 0.400 0.000 1.334 45 M CA 1.137 56.735 55.300 0.497 0.000 1.071 45 M CB 0.243 33.110 32.600 0.446 0.000 1.763 45 M HN 0.352 nan 8.290 nan 0.000 0.452 46 E N 6.590 126.938 120.200 0.247 0.000 2.212 46 E HA 0.498 4.848 4.350 0.000 0.000 0.268 46 E C -2.486 174.129 176.600 0.024 0.000 0.902 46 E CA -2.100 54.300 56.400 0.001 0.000 0.779 46 E CB 1.292 30.964 29.700 -0.046 0.000 1.172 46 E HN 0.483 nan 8.360 nan 0.000 0.409 47 P HA 0.130 nan 4.420 nan 0.000 0.275 47 P C -0.242 177.007 177.300 -0.084 0.000 1.227 47 P CA -0.288 62.793 63.100 -0.030 0.000 0.781 47 P CB 0.979 32.585 31.700 -0.157 0.000 0.906 48 R N 0.817 121.257 120.500 -0.100 0.000 2.566 48 R HA 0.523 4.864 4.340 0.000 0.000 0.388 48 R C -0.114 176.081 176.300 -0.174 0.000 0.989 48 R CA -0.327 55.694 56.100 -0.131 0.000 1.164 48 R CB 0.658 30.877 30.300 -0.134 0.000 1.459 48 R HN 0.594 nan 8.270 nan 0.000 0.553 49 A N 0.322 122.968 122.820 -0.289 0.000 2.549 49 A HA 0.615 4.935 4.320 0.000 0.000 0.297 49 A C -2.371 174.921 177.584 -0.487 0.000 1.061 49 A CA -1.118 50.656 52.037 -0.438 0.000 0.690 49 A CB 1.921 20.416 19.000 -0.842 0.000 1.287 49 A HN -0.175 nan 8.150 nan 0.000 0.402 50 P HA -0.112 nan 4.420 nan 0.000 0.218 50 P C 1.195 178.450 177.300 -0.074 0.000 1.149 50 P CA 1.460 64.487 63.100 -0.123 0.000 0.817 50 P CB 0.041 31.738 31.700 -0.005 0.000 0.785 51 W N -1.744 119.583 121.300 0.046 0.000 3.047 51 W HA 0.206 4.866 4.660 0.000 0.000 0.250 51 W C 0.930 177.484 176.519 0.059 0.000 1.314 51 W CA -0.135 57.235 57.345 0.041 0.000 1.540 51 W CB -0.921 28.548 29.460 0.015 0.000 1.127 51 W HN -0.068 nan 8.180 nan 0.000 0.679 52 I N 1.327 121.807 120.570 -0.151 0.000 3.645 52 I HA 0.028 4.198 4.170 0.000 0.000 0.300 52 I C 2.253 178.492 176.117 0.203 0.000 1.260 52 I CA 0.823 62.133 61.300 0.017 0.000 1.365 52 I CB -0.188 37.745 38.000 -0.113 0.000 1.077 52 I HN -0.179 nan 8.210 nan 0.000 0.439 53 E N 0.533 120.807 120.200 0.123 0.000 2.118 53 E HA -0.313 4.037 4.350 0.000 0.000 0.195 53 E C 1.973 178.695 176.600 0.205 0.000 0.992 53 E CA 1.652 58.136 56.400 0.140 0.000 0.804 53 E CB -0.120 29.599 29.700 0.031 0.000 0.741 53 E HN 0.695 nan 8.360 nan 0.000 0.458 54 Q N 0.815 120.719 119.800 0.175 0.000 2.439 54 Q HA -0.093 4.247 4.340 0.000 0.000 0.211 54 Q C -0.005 176.115 176.000 0.201 0.000 0.978 54 Q CA 0.601 56.503 55.803 0.165 0.000 0.897 54 Q CB -0.046 28.776 28.738 0.140 0.000 0.956 54 Q HN 0.047 nan 8.270 nan 0.000 0.483 55 E N 1.847 122.185 120.200 0.230 0.000 2.442 55 E HA 0.111 4.461 4.350 0.000 0.000 0.262 55 E C 0.320 177.128 176.600 0.346 0.000 1.004 55 E CA 0.678 57.162 56.400 0.140 0.000 0.928 55 E CB 0.583 30.028 29.700 -0.424 0.000 0.937 55 E HN 0.384 nan 8.360 nan 0.000 0.446 56 G N 2.986 111.954 108.800 0.280 0.000 2.651 56 G HA2 0.132 4.092 3.960 0.000 0.000 0.260 56 G HA3 0.132 4.092 3.960 0.000 0.000 0.260 56 G C -1.549 173.610 174.900 0.432 0.000 1.216 56 G CA -0.971 44.316 45.100 0.310 0.000 0.913 56 G HN 0.301 nan 8.290 nan 0.000 0.535 57 P HA -0.165 nan 4.420 nan 0.000 0.217 57 P C 1.818 179.282 177.300 0.273 0.000 1.151 57 P CA 1.678 64.977 63.100 0.332 0.000 0.849 57 P CB 0.233 32.056 31.700 0.204 0.000 0.787 58 E N -0.915 119.407 120.200 0.203 0.000 2.112 58 E HA -0.214 4.136 4.350 0.000 0.000 0.190 58 E C 2.088 178.739 176.600 0.085 0.000 0.979 58 E CA 1.122 57.598 56.400 0.126 0.000 0.814 58 E CB -1.635 28.127 29.700 0.103 0.000 0.762 58 E HN 0.315 nan 8.360 nan 0.000 0.460 59 Y N 0.884 121.172 120.300 -0.020 0.000 2.053 59 Y HA -0.260 4.290 4.550 0.000 0.000 0.277 59 Y C 2.003 177.712 175.900 -0.318 0.000 1.159 59 Y CA 2.485 60.451 58.100 -0.224 0.000 1.125 59 Y CB -0.657 37.607 38.460 -0.327 0.000 0.969 59 Y HN -0.012 nan 8.280 nan 0.000 0.492 60 W N 0.914 122.361 121.300 0.245 0.000 2.402 60 W HA -0.155 4.505 4.660 0.000 0.000 0.286 60 W C 2.218 178.752 176.519 0.025 0.000 1.221 60 W CA 1.069 58.503 57.345 0.148 0.000 1.257 60 W CB -0.303 29.271 29.460 0.190 0.000 1.120 60 W HN 0.114 nan 8.180 nan 0.000 0.551 61 D N -0.196 120.306 120.400 0.169 0.000 2.084 61 D HA -0.168 4.472 4.640 0.000 0.000 0.196 61 D C 2.025 178.305 176.300 -0.033 0.000 0.985 61 D CA 1.314 55.359 54.000 0.075 0.000 0.826 61 D CB -0.614 40.225 40.800 0.065 0.000 0.978 61 D HN 0.153 nan 8.370 nan 0.000 0.456 62 R N 0.750 121.188 120.500 -0.104 0.000 2.083 62 R HA -0.093 4.247 4.340 0.000 0.000 0.237 62 R C 1.931 178.081 176.300 -0.251 0.000 1.137 62 R CA 1.239 57.232 56.100 -0.178 0.000 0.951 62 R CB 0.010 30.183 30.300 -0.212 0.000 0.851 62 R HN 0.127 nan 8.270 nan 0.000 0.434 63 N N -0.561 117.926 118.700 -0.355 0.000 2.188 63 N HA -0.113 4.627 4.740 0.000 0.000 0.184 63 N C 1.542 176.943 175.510 -0.183 0.000 1.018 63 N CA 1.868 54.712 53.050 -0.343 0.000 0.858 63 N CB -0.160 38.016 38.487 -0.520 0.000 0.989 63 N HN 0.294 nan 8.380 nan 0.000 0.426 64 T N 1.589 116.098 114.554 -0.075 0.000 2.674 64 T HA -0.054 4.296 4.350 0.000 0.000 0.265 64 T C 1.991 176.594 174.700 -0.162 0.000 1.039 64 T CA 0.860 62.931 62.100 -0.049 0.000 1.150 64 T CB -0.079 68.841 68.868 0.087 0.000 0.864 64 T HN 0.253 nan 8.240 nan 0.000 0.427 65 R N 1.071 121.494 120.500 -0.129 0.000 2.103 65 R HA -0.090 4.250 4.340 0.000 0.000 0.242 65 R C 2.375 178.549 176.300 -0.210 0.000 1.142 65 R CA 1.423 57.434 56.100 -0.148 0.000 0.960 65 R CB -0.374 29.855 30.300 -0.117 0.000 0.858 65 R HN 0.357 nan 8.270 nan 0.000 0.439 66 N N 0.224 118.788 118.700 -0.226 0.000 2.142 66 N HA -0.123 4.617 4.740 0.000 0.000 0.186 66 N C 1.935 177.279 175.510 -0.277 0.000 1.023 66 N CA 1.647 54.554 53.050 -0.239 0.000 0.852 66 N CB -0.277 38.063 38.487 -0.245 0.000 0.998 66 N HN 0.208 nan 8.380 nan 0.000 0.424 67 V N -1.291 118.423 119.914 -0.333 0.000 2.719 67 V HA 0.047 4.167 4.120 0.000 0.000 0.252 67 V C 1.944 177.628 176.094 -0.683 0.000 1.065 67 V CA 1.032 63.072 62.300 -0.434 0.000 1.086 67 V CB -0.477 31.118 31.823 -0.380 0.000 0.700 67 V HN 0.051 nan 8.190 nan 0.000 0.467 68 K N 1.361 121.372 120.400 -0.648 0.000 2.057 68 K HA 0.031 4.351 4.320 0.000 0.000 0.207 68 K C 2.455 178.808 176.600 -0.413 0.000 1.049 68 K CA 1.586 57.547 56.287 -0.543 0.000 0.931 68 K CB -0.535 31.764 32.500 -0.335 0.000 0.714 68 K HN 0.559 nan 8.250 nan 0.000 0.440 69 A N 1.159 123.790 122.820 -0.315 0.000 1.933 69 A HA -0.245 4.075 4.320 0.000 0.000 0.218 69 A C 2.128 179.549 177.584 -0.272 0.000 1.175 69 A CA 1.654 53.546 52.037 -0.242 0.000 0.628 69 A CB -0.460 18.426 19.000 -0.191 0.000 0.814 69 A HN 0.245 nan 8.150 nan 0.000 0.444 70 Q N 0.819 120.416 119.800 -0.338 0.000 2.167 70 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 70 Q C 2.151 177.867 176.000 -0.474 0.000 0.970 70 Q CA 2.268 57.902 55.803 -0.281 0.000 0.855 70 Q CB -0.498 28.124 28.738 -0.192 0.000 0.911 70 Q HN 0.742 nan 8.270 nan 0.000 0.438 71 S N -0.816 114.327 115.700 -0.928 0.000 2.402 71 S HA -0.140 4.330 4.470 0.000 0.000 0.229 71 S C 1.740 176.103 174.600 -0.395 0.000 1.021 71 S CA 0.811 58.387 58.200 -1.041 0.000 0.974 71 S CB -0.246 62.186 63.200 -1.279 0.000 0.800 71 S HN 0.308 nan 8.310 nan 0.000 0.484 72 Q N 1.259 120.881 119.800 -0.297 0.000 2.096 72 Q HA 0.041 4.381 4.340 0.000 0.000 0.197 72 Q C 2.386 178.324 176.000 -0.104 0.000 0.964 72 Q CA 1.736 57.444 55.803 -0.158 0.000 0.838 72 Q CB -1.402 27.253 28.738 -0.138 0.000 0.906 72 Q HN 0.641 nan 8.270 nan 0.000 0.444 73 T N 1.985 116.479 114.554 -0.100 0.000 2.684 73 T HA -0.143 4.207 4.350 0.000 0.000 0.267 73 T C 1.182 175.884 174.700 0.003 0.000 1.036 73 T CA 1.623 63.705 62.100 -0.030 0.000 1.148 73 T CB -0.270 68.597 68.868 -0.002 0.000 0.863 73 T HN 0.203 nan 8.240 nan 0.000 0.436 74 D N 0.501 120.906 120.400 0.008 0.000 2.149 74 D HA -0.078 4.562 4.640 0.000 0.000 0.198 74 D C 2.173 178.494 176.300 0.036 0.000 0.990 74 D CA 0.749 54.786 54.000 0.062 0.000 0.839 74 D CB -0.301 40.578 40.800 0.131 0.000 0.948 74 D HN 0.334 nan 8.370 nan 0.000 0.460 75 R N 0.689 121.189 120.500 -0.000 0.000 2.073 75 R HA -0.117 4.223 4.340 0.000 0.000 0.234 75 R C 1.992 178.287 176.300 -0.008 0.000 1.134 75 R CA 1.163 57.265 56.100 0.004 0.000 0.952 75 R CB -0.383 29.907 30.300 -0.017 0.000 0.850 75 R HN 0.039 nan 8.270 nan 0.000 0.433 76 V N 1.896 121.797 119.914 -0.023 0.000 2.295 76 V HA -0.236 3.884 4.120 0.000 0.000 0.246 76 V C 1.739 177.797 176.094 -0.061 0.000 1.049 76 V CA 2.197 64.475 62.300 -0.036 0.000 1.024 76 V CB -0.521 31.284 31.823 -0.029 0.000 0.648 76 V HN 0.385 nan 8.190 nan 0.000 0.447 77 D N -0.143 120.226 120.400 -0.052 0.000 2.219 77 D HA -0.088 4.552 4.640 0.000 0.000 0.205 77 D C 2.111 178.327 176.300 -0.140 0.000 0.970 77 D CA 0.885 54.822 54.000 -0.105 0.000 0.851 77 D CB -0.215 40.554 40.800 -0.053 0.000 0.943 77 D HN 0.339 nan 8.370 nan 0.000 0.488 78 L N 0.523 121.716 121.223 -0.050 0.000 2.083 78 L HA -0.100 4.240 4.340 0.000 0.000 0.209 78 L C 2.520 179.346 176.870 -0.073 0.000 1.083 78 L CA 1.436 56.269 54.840 -0.012 0.000 0.752 78 L CB -0.598 41.506 42.059 0.076 0.000 0.899 78 L HN 0.097 nan 8.230 nan 0.000 0.433 79 G N -0.978 107.775 108.800 -0.078 0.000 2.433 79 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 79 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 79 G C 1.556 176.347 174.900 -0.182 0.000 1.186 79 G CA 1.244 46.290 45.100 -0.091 0.000 0.779 79 G HN 0.285 nan 8.290 nan 0.000 0.543 80 T N 1.434 115.827 114.554 -0.268 0.000 2.652 80 T HA -0.103 4.247 4.350 0.000 0.000 0.267 80 T C 2.346 176.605 174.700 -0.735 0.000 1.039 80 T CA 1.141 62.947 62.100 -0.490 0.000 1.153 80 T CB -0.255 68.300 68.868 -0.522 0.000 0.863 80 T HN 0.044 nan 8.240 nan 0.000 0.428 81 L N 0.866 121.713 121.223 -0.628 0.000 2.131 81 L HA 0.063 4.403 4.340 0.000 0.000 0.210 81 L C 2.548 179.252 176.870 -0.276 0.000 1.092 81 L CA 1.378 55.879 54.840 -0.566 0.000 0.759 81 L CB -0.716 40.843 42.059 -0.833 0.000 0.903 81 L HN 0.155 nan 8.230 nan 0.000 0.435 82 R N -0.412 119.952 120.500 -0.227 0.000 2.105 82 R HA -0.162 4.178 4.340 0.000 0.000 0.239 82 R C 2.172 178.457 176.300 -0.026 0.000 1.135 82 R CA 1.498 57.544 56.100 -0.091 0.000 0.967 82 R CB -0.527 29.737 30.300 -0.059 0.000 0.861 82 R HN 0.442 nan 8.270 nan 0.000 0.442 83 G N -0.328 108.419 108.800 -0.089 0.000 2.404 83 G HA2 -0.244 3.716 3.960 0.000 0.000 0.215 83 G HA3 -0.244 3.716 3.960 0.000 0.000 0.215 83 G C 0.967 175.895 174.900 0.047 0.000 1.174 83 G CA 0.415 45.494 45.100 -0.035 0.000 0.780 83 G HN 0.271 nan 8.290 nan 0.000 0.537 84 Y N 0.098 120.317 120.300 -0.135 0.000 2.165 84 Y HA -0.075 4.475 4.550 0.000 0.000 0.286 84 Y C 2.273 177.986 175.900 -0.312 0.000 1.155 84 Y CA 0.237 58.183 58.100 -0.257 0.000 1.164 84 Y CB -0.932 37.291 38.460 -0.396 0.000 0.978 84 Y HN 0.310 nan 8.280 nan 0.000 0.513 85 Y N -0.212 120.144 120.300 0.092 0.000 2.490 85 Y HA 0.073 4.623 4.550 0.000 0.000 0.281 85 Y C 1.049 176.982 175.900 0.054 0.000 1.174 85 Y CA 0.119 58.262 58.100 0.073 0.000 1.295 85 Y CB -0.632 37.883 38.460 0.091 0.000 1.062 85 Y HN 0.157 nan 8.280 nan 0.000 0.522 86 N N 1.169 119.951 118.700 0.137 0.000 2.727 86 N HA -0.239 4.501 4.740 0.000 0.000 0.249 86 N C -0.794 174.779 175.510 0.104 0.000 1.048 86 N CA 0.506 53.613 53.050 0.095 0.000 0.714 86 N CB -0.729 37.803 38.487 0.075 0.000 0.959 86 N HN 0.487 nan 8.380 nan 0.000 0.544 87 Q N -0.430 119.436 119.800 0.110 0.000 2.204 87 Q HA 0.550 4.890 4.340 0.000 0.000 0.254 87 Q C 0.234 176.293 176.000 0.097 0.000 0.981 87 Q CA -0.492 55.378 55.803 0.112 0.000 0.897 87 Q CB 1.284 30.083 28.738 0.103 0.000 1.273 87 Q HN 0.471 nan 8.270 nan 0.000 0.464 88 S N -0.049 115.720 115.700 0.114 0.000 2.672 88 S HA 0.155 4.625 4.470 0.000 0.000 0.276 88 S C 0.509 175.173 174.600 0.107 0.000 1.207 88 S CA -0.752 57.503 58.200 0.091 0.000 1.002 88 S CB 0.879 64.124 63.200 0.076 0.000 0.998 88 S HN 0.548 nan 8.310 nan 0.000 0.542 89 E N 0.739 120.984 120.200 0.076 0.000 2.515 89 E HA 0.025 4.375 4.350 0.000 0.000 0.201 89 E C 1.698 178.344 176.600 0.075 0.000 1.071 89 E CA 0.921 57.365 56.400 0.074 0.000 0.880 89 E CB -0.883 28.845 29.700 0.047 0.000 0.828 89 E HN 0.746 nan 8.360 nan 0.000 0.540 90 A N 1.292 124.154 122.820 0.070 0.000 1.975 90 A HA 0.217 4.537 4.320 0.000 0.000 0.215 90 A C 1.546 179.151 177.584 0.035 0.000 1.170 90 A CA 0.868 52.932 52.037 0.046 0.000 0.656 90 A CB -0.270 18.750 19.000 0.033 0.000 0.821 90 A HN 0.231 nan 8.150 nan 0.000 0.449 91 G N -0.616 108.215 108.800 0.051 0.000 2.476 91 G HA2 0.424 4.384 3.960 0.000 0.000 0.286 91 G HA3 0.424 4.384 3.960 0.000 0.000 0.286 91 G C -0.131 174.696 174.900 -0.122 0.000 1.177 91 G CA 0.263 45.330 45.100 -0.055 0.000 0.870 91 G HN 0.228 nan 8.290 nan 0.000 0.528 92 S N -0.073 115.484 115.700 -0.239 0.000 2.537 92 S HA 0.548 5.019 4.470 0.000 0.000 0.275 92 S C -0.363 173.937 174.600 -0.500 0.000 1.272 92 S CA -0.503 57.576 58.200 -0.201 0.000 1.050 92 S CB 0.289 63.417 63.200 -0.120 0.000 0.961 92 S HN 0.630 nan 8.310 nan 0.000 0.496 93 H N 0.626 119.692 119.070 -0.006 0.000 2.908 93 H HA 0.618 5.174 4.556 0.000 0.000 0.350 93 H C -0.741 174.565 175.328 -0.037 0.000 1.217 93 H CA -0.674 55.335 56.048 -0.066 0.000 1.168 93 H CB 2.045 31.809 29.762 0.003 0.000 1.891 93 H HN 0.536 nan 8.280 nan 0.000 0.566 94 T N 1.423 115.991 114.554 0.023 0.000 2.921 94 T HA 0.488 4.838 4.350 0.000 0.000 0.297 94 T C -0.599 174.156 174.700 0.093 0.000 1.013 94 T CA -0.613 61.513 62.100 0.042 0.000 0.990 94 T CB 0.907 69.768 68.868 -0.012 0.000 1.023 94 T HN 0.290 nan 8.240 nan 0.000 0.447 95 I N 2.782 123.456 120.570 0.173 0.000 2.433 95 I HA 0.419 4.589 4.170 0.000 0.000 0.292 95 I C -0.196 176.040 176.117 0.198 0.000 1.001 95 I CA -0.755 60.664 61.300 0.199 0.000 1.119 95 I CB 1.972 40.090 38.000 0.198 0.000 1.289 95 I HN 0.465 nan 8.210 nan 0.000 0.438 96 Q N 6.200 126.114 119.800 0.190 0.000 2.377 96 Q HA 0.740 5.080 4.340 0.000 0.000 0.271 96 Q C -1.032 175.099 176.000 0.219 0.000 1.077 96 Q CA -0.799 55.129 55.803 0.208 0.000 0.820 96 Q CB 3.457 32.298 28.738 0.172 0.000 1.347 96 Q HN 0.560 nan 8.270 nan 0.000 0.444 97 M N 2.494 122.229 119.600 0.226 0.000 2.378 97 M HA 0.580 5.060 4.480 0.000 0.000 0.289 97 M C -2.083 174.233 176.300 0.027 0.000 1.136 97 M CA -0.565 54.832 55.300 0.161 0.000 0.917 97 M CB 2.212 34.942 32.600 0.216 0.000 1.669 97 M HN 0.629 nan 8.290 nan 0.000 0.461 98 M N 5.463 125.044 119.600 -0.032 0.000 2.326 98 M HA 0.515 4.995 4.480 0.000 0.000 0.306 98 M C -2.205 174.061 176.300 -0.058 0.000 1.054 98 M CA -0.315 54.830 55.300 -0.258 0.000 0.922 98 M CB 1.718 34.136 32.600 -0.303 0.000 1.632 98 M HN 0.867 nan 8.290 nan 0.000 0.436 99 Y N 1.834 122.070 120.300 -0.107 0.000 2.644 99 Y HA 0.953 5.503 4.550 0.000 0.000 0.338 99 Y C -0.431 175.572 175.900 0.171 0.000 1.119 99 Y CA -0.468 57.670 58.100 0.064 0.000 1.060 99 Y CB 1.188 39.664 38.460 0.028 0.000 1.294 99 Y HN 0.923 nan 8.280 nan 0.000 0.472 100 G N -0.738 108.234 108.800 0.287 0.000 2.343 100 G HA2 0.464 4.424 3.960 0.000 0.000 0.289 100 G HA3 0.464 4.424 3.960 0.000 0.000 0.289 100 G C -1.647 172.962 174.900 -0.484 0.000 1.295 100 G CA -0.443 44.719 45.100 0.103 0.000 0.869 100 G HN 1.786 nan 8.290 nan 0.000 0.522 101 c N -0.945 117.504 118.600 -0.252 0.000 3.170 101 c HA 0.885 5.455 4.570 0.000 0.000 0.319 101 c C -1.498 172.563 174.090 -0.049 0.000 1.260 101 c CA -1.205 54.991 56.329 -0.221 0.000 1.374 101 c CB 1.638 44.178 42.510 0.050 0.000 1.739 101 c HN 0.830 nan 8.230 nan 0.000 0.479 102 D N 1.142 121.484 120.400 -0.096 0.000 2.342 102 D HA 0.688 5.328 4.640 0.000 0.000 0.243 102 D C -0.312 175.931 176.300 -0.094 0.000 1.019 102 D CA -0.130 53.858 54.000 -0.021 0.000 0.864 102 D CB 2.169 42.971 40.800 0.003 0.000 1.315 102 D HN 1.023 nan 8.370 nan 0.000 0.468 103 V N -1.770 118.144 119.914 -0.002 0.000 2.823 103 V HA 0.931 5.051 4.120 0.000 0.000 0.312 103 V C 0.549 176.651 176.094 0.015 0.000 1.072 103 V CA -0.798 61.505 62.300 0.005 0.000 0.937 103 V CB 1.517 33.376 31.823 0.059 0.000 1.013 103 V HN 0.533 nan 8.190 nan 0.000 0.430 104 G N 1.391 110.191 108.800 -0.001 0.000 2.508 104 G HA2 0.391 4.351 3.960 0.000 0.000 0.278 104 G HA3 0.391 4.351 3.960 0.000 0.000 0.278 104 G C 0.784 175.706 174.900 0.037 0.000 1.389 104 G CA 0.134 45.234 45.100 -0.001 0.000 1.050 104 G HN 0.932 nan 8.290 nan 0.000 0.522 105 S N 0.190 115.904 115.700 0.023 0.000 2.442 105 S HA -0.106 4.364 4.470 0.000 0.000 0.236 105 S C 1.641 176.266 174.600 0.041 0.000 1.007 105 S CA 1.612 59.839 58.200 0.044 0.000 0.965 105 S CB -0.168 63.045 63.200 0.021 0.000 0.773 105 S HN 0.734 nan 8.310 nan 0.000 0.504 106 D N -0.341 120.074 120.400 0.026 0.000 2.339 106 D HA 0.281 4.921 4.640 0.000 0.000 0.217 106 D C 1.222 177.533 176.300 0.018 0.000 1.050 106 D CA 0.631 54.642 54.000 0.017 0.000 0.856 106 D CB -0.514 40.293 40.800 0.011 0.000 0.922 106 D HN 0.324 nan 8.370 nan 0.000 0.518 107 G N 0.912 109.731 108.800 0.031 0.000 2.176 107 G HA2 -0.330 3.630 3.960 0.000 0.000 0.253 107 G HA3 -0.330 3.630 3.960 0.000 0.000 0.253 107 G C 0.237 175.159 174.900 0.037 0.000 0.979 107 G CA 0.022 45.138 45.100 0.027 0.000 0.641 107 G HN 0.656 nan 8.290 nan 0.000 0.530 108 R N -0.482 120.044 120.500 0.042 0.000 2.490 108 R HA 0.658 4.998 4.340 0.000 0.000 0.278 108 R C 0.447 176.805 176.300 0.097 0.000 1.069 108 R CA -0.764 55.380 56.100 0.073 0.000 1.080 108 R CB 0.677 31.018 30.300 0.068 0.000 1.030 108 R HN 0.354 nan 8.270 nan 0.000 0.491 109 F N 2.446 122.392 119.950 -0.006 0.000 2.629 109 F HA -0.035 4.492 4.527 0.000 0.000 0.377 109 F C 0.110 175.913 175.800 0.005 0.000 1.101 109 F CA 0.127 58.124 58.000 -0.005 0.000 1.301 109 F CB 0.543 39.533 39.000 -0.017 0.000 1.062 109 F HN 0.484 nan 8.300 nan 0.000 0.583 110 L N 5.215 126.009 121.223 -0.716 0.000 2.588 110 L HA 0.373 4.713 4.340 0.000 0.000 0.194 110 L C 0.075 176.396 176.870 -0.914 0.000 1.070 110 L CA 0.862 55.381 54.840 -0.536 0.000 0.852 110 L CB -0.249 41.641 42.059 -0.282 0.000 1.199 110 L HN 0.777 nan 8.230 nan 0.000 0.486 111 R N -1.666 118.127 120.500 -1.178 0.000 2.692 111 R HA 0.642 4.982 4.340 0.000 0.000 0.269 111 R C -0.881 175.145 176.300 -0.456 0.000 1.030 111 R CA -0.552 55.113 56.100 -0.726 0.000 0.882 111 R CB 0.903 31.117 30.300 -0.144 0.000 1.250 111 R HN -0.006 nan 8.270 nan 0.000 0.465 112 G N 0.900 109.727 108.800 0.045 0.000 2.569 112 G HA2 0.765 4.725 3.960 0.000 0.000 0.300 112 G HA3 0.765 4.725 3.960 0.000 0.000 0.300 112 G C -1.724 173.148 174.900 -0.046 0.000 1.269 112 G CA -0.923 44.170 45.100 -0.011 0.000 0.959 112 G HN 0.598 nan 8.290 nan 0.000 0.478 113 Y N -1.558 118.836 120.300 0.157 0.000 2.592 113 Y HA 0.804 5.354 4.550 0.000 0.000 0.334 113 Y C -0.608 175.321 175.900 0.048 0.000 1.136 113 Y CA -1.622 56.518 58.100 0.067 0.000 1.042 113 Y CB 1.892 40.375 38.460 0.039 0.000 1.325 113 Y HN 0.619 nan 8.280 nan 0.000 0.457 114 R N 2.816 123.376 120.500 0.100 0.000 2.772 114 R HA 0.313 4.653 4.340 0.000 0.000 0.288 114 R C -2.067 174.219 176.300 -0.024 0.000 1.365 114 R CA -0.264 55.774 56.100 -0.104 0.000 1.023 114 R CB 1.651 31.513 30.300 -0.731 0.000 1.261 114 R HN 1.091 nan 8.270 nan 0.000 0.422 115 Q N 2.028 121.863 119.800 0.059 0.000 2.421 115 Q HA 0.552 4.892 4.340 0.000 0.000 0.280 115 Q C -1.466 174.614 176.000 0.133 0.000 1.085 115 Q CA -0.923 54.948 55.803 0.114 0.000 0.807 115 Q CB 2.769 31.569 28.738 0.102 0.000 1.405 115 Q HN 0.531 nan 8.270 nan 0.000 0.419 116 D N 0.382 120.897 120.400 0.191 0.000 2.614 116 D HA 0.824 5.464 4.640 0.000 0.000 0.264 116 D C -1.384 175.057 176.300 0.235 0.000 1.092 116 D CA -0.856 53.272 54.000 0.213 0.000 1.071 116 D CB 1.584 42.535 40.800 0.251 0.000 1.443 116 D HN 0.804 nan 8.370 nan 0.000 0.528 117 A N -0.938 122.017 122.820 0.226 0.000 2.594 117 A HA 0.565 4.885 4.320 0.000 0.000 0.295 117 A C -2.153 175.563 177.584 0.221 0.000 1.071 117 A CA -0.860 51.313 52.037 0.228 0.000 0.685 117 A CB 1.316 20.408 19.000 0.152 0.000 1.285 117 A HN 0.584 nan 8.150 nan 0.000 0.405 118 Y N 1.370 121.716 120.300 0.076 0.000 2.331 118 Y HA 0.468 5.019 4.550 0.000 0.000 0.334 118 Y C -0.250 175.644 175.900 -0.011 0.000 0.960 118 Y CA -0.841 57.245 58.100 -0.024 0.000 1.130 118 Y CB 1.098 39.492 38.460 -0.109 0.000 1.164 118 Y HN 0.862 nan 8.280 nan 0.000 0.458 119 D N 4.700 124.792 120.400 -0.513 0.000 2.686 119 D HA -0.182 4.458 4.640 0.000 0.000 0.235 119 D C 1.165 177.370 176.300 -0.159 0.000 1.160 119 D CA 1.944 55.719 54.000 -0.375 0.000 0.645 119 D CB -1.119 39.377 40.800 -0.508 0.000 1.039 119 D HN 1.249 nan 8.370 nan 0.000 0.423 120 G N -0.683 108.075 108.800 -0.068 0.000 2.155 120 G HA2 -0.356 3.604 3.960 0.000 0.000 0.257 120 G HA3 -0.356 3.604 3.960 0.000 0.000 0.257 120 G C 0.258 175.166 174.900 0.014 0.000 0.983 120 G CA 0.824 45.916 45.100 -0.013 0.000 0.676 120 G HN 0.502 nan 8.290 nan 0.000 0.528 121 K N 0.302 120.724 120.400 0.037 0.000 2.375 121 K HA 0.363 4.683 4.320 0.000 0.000 0.249 121 K C -0.830 175.850 176.600 0.133 0.000 0.942 121 K CA -1.126 55.204 56.287 0.071 0.000 0.806 121 K CB 1.427 33.967 32.500 0.067 0.000 1.227 121 K HN 0.031 nan 8.250 nan 0.000 0.430 122 D N 1.527 122.000 120.400 0.123 0.000 2.583 122 D HA -0.110 4.530 4.640 0.000 0.000 0.232 122 D C 0.132 176.565 176.300 0.221 0.000 1.128 122 D CA 0.848 54.938 54.000 0.150 0.000 0.859 122 D CB 0.398 41.256 40.800 0.096 0.000 1.169 122 D HN 0.491 nan 8.370 nan 0.000 0.481 123 Y N 2.509 122.875 120.300 0.109 0.000 2.891 123 Y HA 0.377 4.927 4.550 0.000 0.000 0.228 123 Y C 0.074 176.004 175.900 0.050 0.000 1.000 123 Y CA -0.092 58.074 58.100 0.109 0.000 1.491 123 Y CB 0.584 39.131 38.460 0.145 0.000 1.394 123 Y HN 0.400 nan 8.280 nan 0.000 0.477 124 I N 1.293 121.967 120.570 0.174 0.000 2.569 124 I HA 0.684 4.854 4.170 0.000 0.000 0.290 124 I C -1.650 174.612 176.117 0.242 0.000 1.088 124 I CA -0.897 60.439 61.300 0.060 0.000 1.047 124 I CB 1.790 39.715 38.000 -0.125 0.000 1.237 124 I HN 0.258 nan 8.210 nan 0.000 0.421 125 A N 6.861 129.841 122.820 0.267 0.000 2.355 125 A HA 0.676 4.996 4.320 0.000 0.000 0.317 125 A C -1.462 176.322 177.584 0.333 0.000 1.094 125 A CA -0.582 51.614 52.037 0.265 0.000 0.764 125 A CB 1.526 20.612 19.000 0.144 0.000 1.230 125 A HN 0.666 nan 8.150 nan 0.000 0.448 126 L N 2.344 123.667 121.223 0.167 0.000 2.361 126 L HA 0.273 4.613 4.340 0.000 0.000 0.278 126 L C 0.559 177.368 176.870 -0.102 0.000 1.113 126 L CA 0.330 55.052 54.840 -0.197 0.000 0.849 126 L CB 0.109 41.933 42.059 -0.391 0.000 1.155 126 L HN 0.719 nan 8.230 nan 0.000 0.452 127 K N 3.554 123.880 120.400 -0.124 0.000 2.187 127 K HA 0.036 4.356 4.320 0.000 0.000 0.247 127 K C 0.798 177.381 176.600 -0.028 0.000 1.019 127 K CA -0.479 55.779 56.287 -0.049 0.000 0.893 127 K CB 0.432 32.903 32.500 -0.048 0.000 1.025 127 K HN 0.556 nan 8.250 nan 0.000 0.500 128 E N 1.557 121.765 120.200 0.013 0.000 2.268 128 E HA -0.164 4.186 4.350 0.000 0.000 0.195 128 E C 1.230 177.858 176.600 0.047 0.000 0.995 128 E CA 1.153 57.584 56.400 0.050 0.000 0.836 128 E CB -0.104 29.625 29.700 0.049 0.000 0.763 128 E HN 0.584 nan 8.360 nan 0.000 0.491 129 D N 0.259 120.664 120.400 0.008 0.000 2.310 129 D HA -0.179 4.461 4.640 0.000 0.000 0.212 129 D C 1.103 177.394 176.300 -0.015 0.000 0.965 129 D CA 0.185 54.187 54.000 0.004 0.000 0.879 129 D CB -0.431 40.359 40.800 -0.015 0.000 0.921 129 D HN 0.158 nan 8.370 nan 0.000 0.510 130 L N -1.354 119.840 121.223 -0.049 0.000 3.843 130 L HA -0.292 4.048 4.340 0.000 0.000 0.411 130 L C 1.095 177.876 176.870 -0.148 0.000 1.205 130 L CA 0.443 55.227 54.840 -0.093 0.000 0.945 130 L CB -1.627 40.424 42.059 -0.013 0.000 1.929 130 L HN 0.188 nan 8.230 nan 0.000 0.934 131 R N -1.132 119.261 120.500 -0.178 0.000 2.492 131 R HA 0.197 4.537 4.340 0.000 0.000 0.219 131 R C 0.727 176.879 176.300 -0.247 0.000 0.886 131 R CA 0.826 56.830 56.100 -0.160 0.000 1.003 131 R CB 0.901 31.158 30.300 -0.072 0.000 1.345 131 R HN 0.472 nan 8.270 nan 0.000 0.631 132 S N -0.931 114.595 115.700 -0.291 0.000 2.667 132 S HA 0.555 5.025 4.470 0.000 0.000 0.292 132 S C -1.251 173.137 174.600 -0.354 0.000 1.126 132 S CA -0.951 57.096 58.200 -0.254 0.000 0.881 132 S CB 1.300 64.468 63.200 -0.054 0.000 1.132 132 S HN 0.169 nan 8.310 nan 0.000 0.492 133 W N 0.341 121.658 121.300 0.030 0.000 2.627 133 W HA 0.563 5.223 4.660 0.000 0.000 0.339 133 W C -0.462 176.045 176.519 -0.021 0.000 1.058 133 W CA -0.620 56.737 57.345 0.020 0.000 1.223 133 W CB 1.741 31.224 29.460 0.037 0.000 1.389 133 W HN 0.513 nan 8.180 nan 0.000 0.541 134 T N 2.691 117.379 114.554 0.223 0.000 2.770 134 T HA 0.570 4.920 4.350 0.000 0.000 0.297 134 T C -0.140 174.582 174.700 0.037 0.000 0.997 134 T CA -0.453 61.703 62.100 0.094 0.000 0.949 134 T CB 0.506 69.415 68.868 0.068 0.000 0.941 134 T HN 0.486 nan 8.240 nan 0.000 0.457 135 A N 2.328 125.114 122.820 -0.057 0.000 2.274 135 A HA 0.728 5.048 4.320 0.000 0.000 0.309 135 A C 1.316 178.808 177.584 -0.153 0.000 1.226 135 A CA -0.681 51.239 52.037 -0.194 0.000 0.853 135 A CB 0.454 19.292 19.000 -0.270 0.000 1.146 135 A HN 0.927 nan 8.150 nan 0.000 0.518 136 A N 2.300 125.026 122.820 -0.158 0.000 2.067 136 A HA 0.325 4.645 4.320 0.000 0.000 0.217 136 A C 0.692 178.235 177.584 -0.068 0.000 1.156 136 A CA 1.620 53.614 52.037 -0.073 0.000 0.683 136 A CB -0.307 18.687 19.000 -0.010 0.000 0.808 136 A HN 0.923 nan 8.150 nan 0.000 0.455 137 D N -4.333 115.991 120.400 -0.127 0.000 2.921 137 D HA 0.314 4.954 4.640 0.000 0.000 0.329 137 D C 0.398 176.582 176.300 -0.194 0.000 1.293 137 D CA -0.632 53.311 54.000 -0.096 0.000 0.964 137 D CB -0.171 40.634 40.800 0.009 0.000 1.435 137 D HN -0.190 nan 8.370 nan 0.000 0.548 138 M N -0.138 119.353 119.600 -0.182 0.000 2.419 138 M HA 0.233 4.713 4.480 0.000 0.000 0.264 138 M C 1.844 177.915 176.300 -0.382 0.000 1.082 138 M CA 1.199 56.353 55.300 -0.244 0.000 1.119 138 M CB -1.347 31.144 32.600 -0.182 0.000 1.398 138 M HN 0.657 nan 8.290 nan 0.000 0.453 139 A N 0.249 122.809 122.820 -0.433 0.000 1.872 139 A HA 0.116 4.436 4.320 0.000 0.000 0.214 139 A C 2.369 179.629 177.584 -0.540 0.000 1.187 139 A CA 1.711 53.396 52.037 -0.588 0.000 0.614 139 A CB -0.849 17.787 19.000 -0.606 0.000 0.826 139 A HN 0.427 nan 8.150 nan 0.000 0.442 140 A N -0.982 121.413 122.820 -0.707 0.000 2.070 140 A HA -0.148 4.172 4.320 0.000 0.000 0.220 140 A C 2.073 179.251 177.584 -0.677 0.000 1.159 140 A CA 2.015 53.399 52.037 -1.087 0.000 0.656 140 A CB -0.398 17.859 19.000 -1.238 0.000 0.800 140 A HN 0.541 nan 8.150 nan 0.000 0.453 141 Q N -0.229 119.250 119.800 -0.534 0.000 2.123 141 Q HA -0.085 4.255 4.340 0.000 0.000 0.199 141 Q C 1.937 177.571 176.000 -0.610 0.000 0.966 141 Q CA 2.364 57.859 55.803 -0.512 0.000 0.845 141 Q CB -0.834 27.685 28.738 -0.365 0.000 0.907 141 Q HN 0.552 nan 8.270 nan 0.000 0.439 142 T N -0.197 114.051 114.554 -0.510 0.000 2.684 142 T HA -0.148 4.203 4.350 0.000 0.000 0.267 142 T C 1.699 176.166 174.700 -0.387 0.000 1.036 142 T CA 1.894 63.745 62.100 -0.415 0.000 1.148 142 T CB -0.683 67.774 68.868 -0.685 0.000 0.863 142 T HN 0.405 nan 8.240 nan 0.000 0.436 143 T N 1.664 115.940 114.554 -0.463 0.000 2.720 143 T HA -0.105 4.245 4.350 0.000 0.000 0.268 143 T C 1.954 176.161 174.700 -0.822 0.000 1.037 143 T CA 1.375 63.098 62.100 -0.628 0.000 1.144 143 T CB -0.207 68.239 68.868 -0.704 0.000 0.864 143 T HN 0.423 nan 8.240 nan 0.000 0.444 144 K N 0.027 120.000 120.400 -0.711 0.000 2.097 144 K HA -0.195 4.125 4.320 0.000 0.000 0.206 144 K C 2.247 178.626 176.600 -0.369 0.000 1.049 144 K CA 1.292 57.224 56.287 -0.591 0.000 0.933 144 K CB -0.120 32.097 32.500 -0.473 0.000 0.717 144 K HN 0.385 nan 8.250 nan 0.000 0.442 145 H N 0.991 119.947 119.070 -0.191 0.000 2.321 145 H HA -0.074 4.482 4.556 0.000 0.000 0.300 145 H C 1.924 177.229 175.328 -0.039 0.000 1.087 145 H CA 1.520 57.514 56.048 -0.091 0.000 1.319 145 H CB -0.066 29.641 29.762 -0.092 0.000 1.379 145 H HN 0.242 nan 8.280 nan 0.000 0.501 146 K N -0.354 120.079 120.400 0.055 0.000 2.103 146 K HA -0.185 4.135 4.320 0.000 0.000 0.207 146 K C 2.065 178.829 176.600 0.274 0.000 1.048 146 K CA 1.338 57.698 56.287 0.123 0.000 0.930 146 K CB -0.067 32.488 32.500 0.091 0.000 0.716 146 K HN 0.279 nan 8.250 nan 0.000 0.444 147 W N 1.562 122.803 121.300 -0.098 0.000 2.576 147 W HA 0.036 4.696 4.660 0.000 0.000 0.270 147 W C 1.655 178.192 176.519 0.031 0.000 1.255 147 W CA 0.169 57.453 57.345 -0.101 0.000 1.314 147 W CB -0.396 28.798 29.460 -0.444 0.000 1.101 147 W HN 0.175 nan 8.180 nan 0.000 0.595 148 E N 0.068 120.407 120.200 0.231 0.000 2.072 148 E HA -0.111 4.239 4.350 0.000 0.000 0.190 148 E C 2.344 179.014 176.600 0.117 0.000 0.982 148 E CA 1.367 57.859 56.400 0.154 0.000 0.803 148 E CB -0.302 29.494 29.700 0.159 0.000 0.755 148 E HN 0.082 nan 8.360 nan 0.000 0.453 149 A N 1.269 124.196 122.820 0.178 0.000 1.902 149 A HA -0.077 4.243 4.320 0.000 0.000 0.217 149 A C 2.243 179.981 177.584 0.256 0.000 1.181 149 A CA 1.665 53.819 52.037 0.195 0.000 0.623 149 A CB -0.394 18.695 19.000 0.149 0.000 0.818 149 A HN 0.270 nan 8.150 nan 0.000 0.443 150 A N -2.473 120.489 122.820 0.237 0.000 2.251 150 A HA 0.218 4.538 4.320 0.000 0.000 0.209 150 A C 0.655 178.403 177.584 0.273 0.000 1.187 150 A CA 0.367 52.534 52.037 0.216 0.000 0.823 150 A CB -0.663 18.432 19.000 0.158 0.000 0.846 150 A HN 0.609 nan 8.150 nan 0.000 0.486 151 H N -1.374 117.791 119.070 0.158 0.000 2.713 151 H HA -0.145 4.411 4.556 0.000 0.000 0.311 151 H C 1.108 176.523 175.328 0.145 0.000 1.175 151 H CA 0.470 56.613 56.048 0.159 0.000 1.143 151 H CB -1.593 28.226 29.762 0.095 0.000 1.434 151 H HN 0.313 nan 8.280 nan 0.000 0.418 152 V N -0.174 119.878 119.914 0.230 0.000 2.427 152 V HA -0.271 3.850 4.120 0.000 0.000 0.248 152 V C 2.623 178.954 176.094 0.394 0.000 1.051 152 V CA 1.964 64.366 62.300 0.170 0.000 1.048 152 V CB -0.562 31.202 31.823 -0.099 0.000 0.666 152 V HN 0.704 nan 8.190 nan 0.000 0.456 153 A N -0.354 122.776 122.820 0.516 0.000 1.940 153 A HA -0.288 4.032 4.320 0.000 0.000 0.219 153 A C 2.170 179.830 177.584 0.127 0.000 1.176 153 A CA 2.076 54.236 52.037 0.205 0.000 0.631 153 A CB -0.482 18.428 19.000 -0.150 0.000 0.814 153 A HN 0.612 nan 8.150 nan 0.000 0.446 154 E N -0.545 119.733 120.200 0.130 0.000 2.058 154 E HA -0.247 4.103 4.350 0.000 0.000 0.194 154 E C 2.329 178.953 176.600 0.040 0.000 0.997 154 E CA 1.643 58.095 56.400 0.086 0.000 0.801 154 E CB -0.162 29.613 29.700 0.124 0.000 0.746 154 E HN 0.766 nan 8.360 nan 0.000 0.450 155 Q N -0.706 119.099 119.800 0.010 0.000 2.050 155 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 155 Q C 1.892 177.797 176.000 -0.158 0.000 0.980 155 Q CA 1.493 57.226 55.803 -0.117 0.000 0.840 155 Q CB -0.224 28.378 28.738 -0.227 0.000 0.898 155 Q HN 0.399 nan 8.270 nan 0.000 0.424 156 W N 0.933 122.218 121.300 -0.025 0.000 2.338 156 W HA -0.167 4.493 4.660 0.000 0.000 0.304 156 W C 2.540 179.066 176.519 0.011 0.000 1.212 156 W CA 1.197 58.535 57.345 -0.011 0.000 1.264 156 W CB -0.098 29.342 29.460 -0.034 0.000 1.142 156 W HN 0.113 nan 8.180 nan 0.000 0.512 157 R N 0.467 121.066 120.500 0.164 0.000 2.081 157 R HA -0.173 4.167 4.340 0.000 0.000 0.235 157 R C 2.199 178.487 176.300 -0.020 0.000 1.131 157 R CA 1.786 57.913 56.100 0.045 0.000 0.960 157 R CB -0.625 29.669 30.300 -0.010 0.000 0.856 157 R HN 0.143 nan 8.270 nan 0.000 0.436 158 A N 0.063 122.874 122.820 -0.015 0.000 1.902 158 A HA -0.226 4.094 4.320 0.000 0.000 0.217 158 A C 2.010 179.576 177.584 -0.030 0.000 1.181 158 A CA 1.391 53.402 52.037 -0.044 0.000 0.623 158 A CB -0.865 18.112 19.000 -0.037 0.000 0.818 158 A HN 0.635 nan 8.150 nan 0.000 0.443 159 Y N 0.471 120.709 120.300 -0.104 0.000 2.163 159 Y HA -0.128 4.422 4.550 0.000 0.000 0.288 159 Y C 1.913 177.821 175.900 0.012 0.000 1.136 159 Y CA 1.910 59.961 58.100 -0.082 0.000 1.147 159 Y CB -0.325 38.011 38.460 -0.207 0.000 0.987 159 Y HN 0.197 nan 8.280 nan 0.000 0.509 160 L N -0.041 121.152 121.223 -0.050 0.000 2.093 160 L HA -0.156 4.184 4.340 0.000 0.000 0.208 160 L C 2.135 178.932 176.870 -0.123 0.000 1.085 160 L CA 1.652 56.469 54.840 -0.039 0.000 0.755 160 L CB -0.415 41.761 42.059 0.194 0.000 0.904 160 L HN 0.251 nan 8.230 nan 0.000 0.435 161 E N -0.700 119.316 120.200 -0.307 0.000 2.442 161 E HA 0.010 4.360 4.350 0.000 0.000 0.195 161 E C 1.616 178.054 176.600 -0.270 0.000 1.030 161 E CA 0.462 56.521 56.400 -0.569 0.000 0.869 161 E CB 0.334 29.613 29.700 -0.702 0.000 0.857 161 E HN 0.523 nan 8.360 nan 0.000 0.505 162 G N 0.362 109.048 108.800 -0.190 0.000 2.487 162 G HA2 -0.083 3.877 3.960 0.000 0.000 0.212 162 G HA3 -0.083 3.877 3.960 0.000 0.000 0.212 162 G C 1.357 176.202 174.900 -0.093 0.000 1.988 162 G CA 0.407 45.438 45.100 -0.116 0.000 0.724 162 G HN 0.047 nan 8.290 nan 0.000 0.755 163 T N 0.723 115.221 114.554 -0.094 0.000 2.653 163 T HA -0.302 4.048 4.350 0.000 0.000 0.268 163 T C 2.296 176.983 174.700 -0.020 0.000 1.035 163 T CA 1.713 63.822 62.100 0.015 0.000 1.154 163 T CB -0.873 68.019 68.868 0.039 0.000 0.862 163 T HN 0.375 nan 8.240 nan 0.000 0.441 164 c N 1.028 119.356 118.600 -0.455 0.000 2.413 164 c HA -0.058 4.512 4.570 0.000 0.000 0.276 164 c C 2.814 176.923 174.090 0.033 0.000 1.236 164 c CA 0.730 56.917 56.329 -0.236 0.000 1.735 164 c CB -1.276 40.998 42.510 -0.392 0.000 2.031 164 c HN 0.423 nan 8.230 nan 0.000 0.474 165 V N 0.333 120.253 119.914 0.010 0.000 2.453 165 V HA -0.135 3.985 4.120 0.000 0.000 0.247 165 V C 2.360 178.458 176.094 0.007 0.000 1.048 165 V CA 2.219 64.553 62.300 0.057 0.000 1.049 165 V CB -0.679 31.202 31.823 0.098 0.000 0.672 165 V HN 0.588 nan 8.190 nan 0.000 0.457 166 E N -1.086 119.105 120.200 -0.015 0.000 2.047 166 E HA -0.233 4.117 4.350 0.000 0.000 0.191 166 E C 2.006 178.457 176.600 -0.249 0.000 0.987 166 E CA 1.739 58.065 56.400 -0.124 0.000 0.799 166 E CB -0.183 29.439 29.700 -0.130 0.000 0.752 166 E HN 0.703 nan 8.360 nan 0.000 0.449 167 W N 0.390 121.573 121.300 -0.196 0.000 2.436 167 W HA -0.041 4.619 4.660 0.000 0.000 0.284 167 W C 2.043 178.158 176.519 -0.674 0.000 1.225 167 W CA 0.105 57.190 57.345 -0.433 0.000 1.271 167 W CB -0.236 29.064 29.460 -0.268 0.000 1.114 167 W HN 0.134 nan 8.180 nan 0.000 0.559 168 L N 1.104 122.277 121.223 -0.084 0.000 2.056 168 L HA -0.102 4.239 4.340 0.000 0.000 0.207 168 L C 2.218 179.026 176.870 -0.104 0.000 1.078 168 L CA 1.891 56.730 54.840 -0.003 0.000 0.749 168 L CB -0.803 41.325 42.059 0.115 0.000 0.901 168 L HN -0.086 nan 8.230 nan 0.000 0.433 169 R N -0.753 119.671 120.500 -0.127 0.000 2.096 169 R HA -0.155 4.185 4.340 0.000 0.000 0.235 169 R C 2.436 178.617 176.300 -0.198 0.000 1.127 169 R CA 1.484 57.497 56.100 -0.144 0.000 0.968 169 R CB -0.485 29.741 30.300 -0.124 0.000 0.861 169 R HN 0.412 nan 8.270 nan 0.000 0.440 170 R N 0.295 120.621 120.500 -0.291 0.000 2.080 170 R HA -0.198 4.142 4.340 0.000 0.000 0.236 170 R C 1.752 177.964 176.300 -0.146 0.000 1.137 170 R CA 1.711 57.637 56.100 -0.289 0.000 0.943 170 R CB -0.329 29.677 30.300 -0.490 0.000 0.846 170 R HN 0.176 nan 8.270 nan 0.000 0.431 171 Y N 1.180 121.409 120.300 -0.118 0.000 2.128 171 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 171 Y C 2.315 177.910 175.900 -0.509 0.000 1.154 171 Y CA 1.030 58.962 58.100 -0.281 0.000 1.149 171 Y CB -0.840 37.437 38.460 -0.306 0.000 0.976 171 Y HN 0.085 nan 8.280 nan 0.000 0.505 172 L N -0.520 120.558 121.223 -0.242 0.000 2.083 172 L HA -0.208 4.132 4.340 0.000 0.000 0.209 172 L C 2.508 179.209 176.870 -0.282 0.000 1.083 172 L CA 1.701 56.338 54.840 -0.338 0.000 0.752 172 L CB -0.395 41.470 42.059 -0.322 0.000 0.899 172 L HN 0.129 nan 8.230 nan 0.000 0.433 173 E N 0.698 120.778 120.200 -0.199 0.000 2.046 173 E HA -0.167 4.184 4.350 0.000 0.000 0.190 173 E C 1.795 178.316 176.600 -0.132 0.000 0.982 173 E CA 1.576 57.889 56.400 -0.145 0.000 0.800 173 E CB -0.162 29.470 29.700 -0.113 0.000 0.756 173 E HN 0.422 nan 8.360 nan 0.000 0.449 174 N N -0.836 117.796 118.700 -0.114 0.000 2.120 174 N HA -0.099 4.641 4.740 0.000 0.000 0.188 174 N C 1.191 176.636 175.510 -0.108 0.000 1.024 174 N CA 1.016 54.042 53.050 -0.040 0.000 0.852 174 N CB -0.172 38.374 38.487 0.099 0.000 1.003 174 N HN 0.205 nan 8.380 nan 0.000 0.424 175 G N 1.248 109.785 108.800 -0.439 0.000 3.609 175 G HA2 0.002 3.962 3.960 0.000 0.000 0.280 175 G HA3 0.002 3.962 3.960 0.000 0.000 0.280 175 G C 1.035 175.686 174.900 -0.415 0.000 1.155 175 G CA -0.370 44.344 45.100 -0.643 0.000 0.876 175 G HN 0.321 nan 8.290 nan 0.000 0.535 176 K N 0.176 120.423 120.400 -0.254 0.000 2.160 176 K HA -0.125 4.195 4.320 0.000 0.000 0.206 176 K C 1.631 178.167 176.600 -0.106 0.000 1.047 176 K CA 1.437 57.617 56.287 -0.178 0.000 0.930 176 K CB -0.003 32.424 32.500 -0.122 0.000 0.720 176 K HN 0.127 nan 8.250 nan 0.000 0.450 177 E N 0.621 120.778 120.200 -0.071 0.000 2.204 177 E HA -0.120 4.230 4.350 0.000 0.000 0.195 177 E C 1.870 178.455 176.600 -0.024 0.000 0.990 177 E CA 1.957 58.341 56.400 -0.026 0.000 0.821 177 E CB -0.045 29.656 29.700 0.000 0.000 0.750 177 E HN 0.726 nan 8.360 nan 0.000 0.477 178 T N -2.918 111.607 114.554 -0.048 0.000 3.056 178 T HA 0.148 4.498 4.350 0.000 0.000 0.241 178 T C 1.918 176.558 174.700 -0.100 0.000 1.006 178 T CA -0.113 61.949 62.100 -0.064 0.000 1.115 178 T CB -0.343 68.505 68.868 -0.033 0.000 0.939 178 T HN 0.020 nan 8.240 nan 0.000 0.462 179 L N 0.770 121.910 121.223 -0.139 0.000 2.141 179 L HA 0.056 4.396 4.340 0.000 0.000 0.209 179 L C 2.280 179.163 176.870 0.021 0.000 1.094 179 L CA 1.231 56.016 54.840 -0.093 0.000 0.763 179 L CB -0.532 41.342 42.059 -0.308 0.000 0.908 179 L HN 0.342 nan 8.230 nan 0.000 0.437 180 Q N -0.194 119.590 119.800 -0.026 0.000 2.211 180 Q HA 0.164 4.504 4.340 0.000 0.000 0.231 180 Q C 0.106 176.162 176.000 0.094 0.000 0.865 180 Q CA -0.096 55.739 55.803 0.053 0.000 0.997 180 Q CB 0.645 29.366 28.738 -0.027 0.000 1.101 180 Q HN 0.251 nan 8.270 nan 0.000 0.468 181 R N 1.230 121.793 120.500 0.106 0.000 2.562 181 R HA 0.328 4.668 4.340 0.000 0.000 0.298 181 R C -0.761 175.669 176.300 0.216 0.000 0.961 181 R CA -0.157 56.014 56.100 0.118 0.000 0.881 181 R CB 1.353 31.692 30.300 0.064 0.000 1.159 181 R HN 0.036 nan 8.270 nan 0.000 0.450 182 T N -0.074 114.614 114.554 0.224 0.000 2.867 182 T HA 0.366 4.716 4.350 0.000 0.000 0.282 182 T C -0.617 174.251 174.700 0.281 0.000 1.000 182 T CA -0.929 61.359 62.100 0.313 0.000 1.042 182 T CB 1.641 70.660 68.868 0.252 0.000 0.973 182 T HN 0.376 nan 8.240 nan 0.000 0.465 183 D N 1.918 122.537 120.400 0.365 0.000 2.472 183 D HA 0.526 5.166 4.640 0.000 0.000 0.234 183 D C 0.245 176.703 176.300 0.264 0.000 1.088 183 D CA -0.251 53.915 54.000 0.276 0.000 0.882 183 D CB 0.897 41.872 40.800 0.291 0.000 1.037 183 D HN 0.913 nan 8.370 nan 0.000 0.520 184 A N 3.631 126.563 122.820 0.187 0.000 2.520 184 A HA 0.344 4.664 4.320 0.000 0.000 0.235 184 A C -1.963 175.625 177.584 0.006 0.000 1.065 184 A CA -0.777 51.317 52.037 0.096 0.000 0.764 184 A CB -0.194 18.865 19.000 0.098 0.000 1.002 184 A HN 0.297 nan 8.150 nan 0.000 0.502 185 P HA 0.118 nan 4.420 nan 0.000 0.268 185 P C -0.881 176.461 177.300 0.070 0.000 1.204 185 P CA 0.105 63.203 63.100 -0.005 0.000 0.768 185 P CB 0.447 31.993 31.700 -0.257 0.000 0.842 186 K N 2.122 122.609 120.400 0.145 0.000 2.285 186 K HA 0.311 4.631 4.320 0.000 0.000 0.286 186 K C 0.570 177.276 176.600 0.177 0.000 1.072 186 K CA -0.202 56.161 56.287 0.128 0.000 0.913 186 K CB 0.391 32.962 32.500 0.119 0.000 1.067 186 K HN 0.503 nan 8.250 nan 0.000 0.479 187 T N 0.499 115.141 114.554 0.146 0.000 2.856 187 T HA 0.463 4.813 4.350 0.000 0.000 0.283 187 T C -0.428 174.415 174.700 0.240 0.000 1.008 187 T CA -0.910 61.295 62.100 0.176 0.000 0.997 187 T CB 1.482 70.387 68.868 0.062 0.000 0.992 187 T HN 0.749 nan 8.240 nan 0.000 0.454 188 H N 1.344 120.493 119.070 0.132 0.000 2.990 188 H HA 0.627 5.183 4.556 0.000 0.000 0.336 188 H C -1.828 173.627 175.328 0.211 0.000 1.306 188 H CA -1.375 54.744 56.048 0.117 0.000 1.118 188 H CB 1.784 31.584 29.762 0.063 0.000 1.856 188 H HN 0.764 nan 8.280 nan 0.000 0.538 189 M N 2.000 121.677 119.600 0.129 0.000 2.465 189 M HA 0.389 4.869 4.480 0.000 0.000 0.316 189 M C -0.884 175.522 176.300 0.176 0.000 1.121 189 M CA -0.494 54.886 55.300 0.133 0.000 0.934 189 M CB 2.145 34.849 32.600 0.172 0.000 1.692 189 M HN 0.919 nan 8.290 nan 0.000 0.444 190 T N -0.598 114.063 114.554 0.179 0.000 2.950 190 T HA 0.499 4.849 4.350 0.000 0.000 0.288 190 T C -0.947 173.670 174.700 -0.138 0.000 1.035 190 T CA -0.689 61.448 62.100 0.062 0.000 1.028 190 T CB 1.536 70.506 68.868 0.170 0.000 1.109 190 T HN 0.737 nan 8.240 nan 0.000 0.514 191 H N 0.936 119.749 119.070 -0.428 0.000 2.547 191 H HA 0.342 4.898 4.556 0.000 0.000 0.342 191 H C -1.253 173.728 175.328 -0.578 0.000 1.048 191 H CA -0.547 55.281 56.048 -0.367 0.000 1.204 191 H CB 1.027 30.683 29.762 -0.177 0.000 1.493 191 H HN 0.740 nan 8.280 nan 0.000 0.511 192 H N 3.197 122.182 119.070 -0.141 0.000 2.727 192 H HA 0.315 4.871 4.556 0.000 0.000 0.330 192 H C -0.189 175.072 175.328 -0.112 0.000 0.986 192 H CA -0.567 55.453 56.048 -0.047 0.000 1.251 192 H CB 1.512 31.226 29.762 -0.080 0.000 1.493 192 H HN 0.717 nan 8.280 nan 0.000 0.515 193 A N 2.661 125.534 122.820 0.087 0.000 2.511 193 A HA 0.161 4.481 4.320 0.000 0.000 0.242 193 A C 1.010 178.584 177.584 -0.018 0.000 1.069 193 A CA -0.149 51.902 52.037 0.022 0.000 0.763 193 A CB 0.301 19.343 19.000 0.071 0.000 1.001 193 A HN 0.568 nan 8.150 nan 0.000 0.498 194 V N 2.077 121.947 119.914 -0.074 0.000 3.644 194 V HA 0.166 4.286 4.120 0.000 0.000 0.267 194 V C 0.924 176.975 176.094 -0.072 0.000 1.277 194 V CA 1.439 63.693 62.300 -0.078 0.000 1.096 194 V CB -0.968 30.784 31.823 -0.118 0.000 0.828 194 V HN 1.250 nan 8.190 nan 0.000 0.446 195 S N -2.002 113.654 115.700 -0.073 0.000 2.671 195 S HA 0.196 4.666 4.470 0.000 0.000 0.270 195 S C -0.203 174.401 174.600 0.007 0.000 1.166 195 S CA -0.065 58.113 58.200 -0.036 0.000 0.868 195 S CB 1.131 64.281 63.200 -0.083 0.000 1.190 195 S HN -0.036 nan 8.310 nan 0.000 0.494 196 D N 0.290 120.749 120.400 0.098 0.000 2.363 196 D HA 0.150 4.790 4.640 0.000 0.000 0.226 196 D C 1.085 177.496 176.300 0.184 0.000 1.020 196 D CA 1.296 55.369 54.000 0.121 0.000 0.892 196 D CB -0.110 40.757 40.800 0.111 0.000 0.900 196 D HN 0.661 nan 8.370 nan 0.000 0.531 197 H N -2.807 116.266 119.070 0.006 0.000 3.726 197 H HA 0.320 4.876 4.556 0.000 0.000 0.262 197 H C -0.280 175.043 175.328 -0.010 0.000 1.181 197 H CA -0.323 55.727 56.048 0.004 0.000 1.143 197 H CB 0.157 29.920 29.762 0.002 0.000 1.627 197 H HN -0.111 nan 8.280 nan 0.000 0.750 198 E N 1.163 121.101 120.200 -0.437 0.000 2.299 198 E HA 0.827 5.177 4.350 0.000 0.000 0.265 198 E C -1.109 175.359 176.600 -0.221 0.000 0.911 198 E CA -0.506 55.697 56.400 -0.329 0.000 0.789 198 E CB 2.607 32.085 29.700 -0.369 0.000 1.246 198 E HN 0.509 nan 8.360 nan 0.000 0.427 199 A N 0.948 123.616 122.820 -0.253 0.000 2.594 199 A HA 0.655 4.975 4.320 0.000 0.000 0.295 199 A C -1.071 176.286 177.584 -0.378 0.000 1.071 199 A CA -0.733 51.105 52.037 -0.333 0.000 0.685 199 A CB 1.699 20.365 19.000 -0.557 0.000 1.285 199 A HN 0.441 nan 8.150 nan 0.000 0.405 200 T N 2.181 116.535 114.554 -0.333 0.000 2.799 200 T HA 0.560 4.910 4.350 0.000 0.000 0.286 200 T C -0.315 174.190 174.700 -0.325 0.000 0.973 200 T CA -0.042 61.888 62.100 -0.284 0.000 1.035 200 T CB 0.197 68.978 68.868 -0.144 0.000 0.932 200 T HN 0.422 nan 8.240 nan 0.000 0.469 201 L N 3.597 124.596 121.223 -0.373 0.000 2.282 201 L HA 0.602 4.942 4.340 0.000 0.000 0.288 201 L C 0.400 177.251 176.870 -0.032 0.000 1.033 201 L CA -0.853 53.846 54.840 -0.235 0.000 0.807 201 L CB 1.232 43.098 42.059 -0.320 0.000 1.209 201 L HN 0.415 nan 8.230 nan 0.000 0.423 202 R N 2.595 123.136 120.500 0.070 0.000 2.343 202 R HA 0.422 4.762 4.340 0.000 0.000 0.320 202 R C -1.166 175.162 176.300 0.046 0.000 0.956 202 R CA -0.413 55.678 56.100 -0.015 0.000 0.836 202 R CB 1.479 31.599 30.300 -0.301 0.000 1.151 202 R HN 0.738 nan 8.270 nan 0.000 0.450 203 c N 6.890 125.537 118.600 0.077 0.000 2.265 203 c HA 0.517 5.087 4.570 0.000 0.000 0.332 203 c C -0.987 173.029 174.090 -0.122 0.000 1.248 203 c CA -0.668 55.620 56.329 -0.068 0.000 1.727 203 c CB -0.749 41.539 42.510 -0.369 0.000 2.348 203 c HN 0.891 nan 8.230 nan 0.000 0.519 204 W N 4.607 125.827 121.300 -0.134 0.000 2.433 204 W HA 0.591 5.251 4.660 0.000 0.000 0.315 204 W C 0.046 176.581 176.519 0.027 0.000 1.087 204 W CA -0.450 56.872 57.345 -0.039 0.000 1.205 204 W CB 1.317 30.635 29.460 -0.238 0.000 1.288 204 W HN 0.892 nan 8.180 nan 0.000 0.504 205 A N 5.168 128.203 122.820 0.358 0.000 2.285 205 A HA 0.844 5.164 4.320 0.000 0.000 0.310 205 A C -1.199 176.715 177.584 0.550 0.000 1.266 205 A CA -0.509 51.701 52.037 0.287 0.000 0.832 205 A CB 0.297 19.328 19.000 0.051 0.000 1.163 205 A HN 0.709 nan 8.150 nan 0.000 0.499 206 L N 1.250 122.760 121.223 0.479 0.000 2.333 206 L HA 0.613 4.954 4.340 0.000 0.000 0.263 206 L C 1.017 178.073 176.870 0.310 0.000 1.014 206 L CA -0.803 54.274 54.840 0.396 0.000 0.820 206 L CB 1.991 44.219 42.059 0.282 0.000 1.352 206 L HN 0.805 nan 8.230 nan 0.000 0.421 207 S N 1.120 116.900 115.700 0.132 0.000 3.641 207 S HA -0.208 4.262 4.470 0.000 0.000 0.346 207 S C -0.291 174.388 174.600 0.132 0.000 1.074 207 S CA 0.773 59.011 58.200 0.063 0.000 1.026 207 S CB -1.204 62.044 63.200 0.079 0.000 0.908 207 S HN 0.483 nan 8.310 nan 0.000 0.479 208 F N -0.449 119.580 119.950 0.131 0.000 2.483 208 F HA 0.833 5.361 4.527 0.000 0.000 0.329 208 F C -0.534 175.478 175.800 0.354 0.000 1.064 208 F CA -1.463 56.601 58.000 0.106 0.000 0.986 208 F CB 0.637 39.506 39.000 -0.218 0.000 1.218 208 F HN 0.120 nan 8.300 nan 0.000 0.484 209 Y N 2.815 123.401 120.300 0.478 0.000 2.442 209 Y HA 0.478 5.028 4.550 0.000 0.000 0.330 209 Y C -2.901 173.304 175.900 0.507 0.000 1.100 209 Y CA -2.468 55.912 58.100 0.467 0.000 1.034 209 Y CB 2.331 40.980 38.460 0.314 0.000 1.285 209 Y HN 0.526 nan 8.280 nan 0.000 0.440 210 P HA 0.151 nan 4.420 nan 0.000 0.277 210 P C -0.109 177.125 177.300 -0.110 0.000 1.276 210 P CA 0.440 63.175 63.100 -0.609 0.000 0.788 210 P CB 1.110 32.499 31.700 -0.519 0.000 1.114 211 A N -0.507 122.054 122.820 -0.431 0.000 1.969 211 A HA -0.123 4.197 4.320 0.000 0.000 0.218 211 A C 1.179 178.773 177.584 0.017 0.000 1.169 211 A CA 1.122 52.889 52.037 -0.449 0.000 0.635 211 A CB -1.110 17.176 19.000 -1.189 0.000 0.810 211 A HN 0.593 nan 8.150 nan 0.000 0.445 212 E N -0.063 120.076 120.200 -0.101 0.000 2.480 212 E HA 0.361 4.711 4.350 0.000 0.000 0.258 212 E C -0.576 176.003 176.600 -0.034 0.000 0.984 212 E CA 0.471 56.817 56.400 -0.090 0.000 0.930 212 E CB -0.069 29.534 29.700 -0.162 0.000 0.936 212 E HN 0.421 nan 8.360 nan 0.000 0.466 213 I N 2.912 123.461 120.570 -0.034 0.000 2.908 213 I HA 0.361 4.531 4.170 0.000 0.000 0.300 213 I C -1.395 174.670 176.117 -0.087 0.000 1.385 213 I CA -0.306 60.950 61.300 -0.073 0.000 1.004 213 I CB 2.239 40.081 38.000 -0.265 0.000 1.309 213 I HN 0.448 nan 8.210 nan 0.000 0.449 214 T N 6.613 121.110 114.554 -0.096 0.000 2.879 214 T HA 0.605 4.955 4.350 0.000 0.000 0.290 214 T C -1.201 173.440 174.700 -0.099 0.000 0.993 214 T CA -0.383 61.668 62.100 -0.083 0.000 0.975 214 T CB 1.520 70.350 68.868 -0.063 0.000 0.981 214 T HN 0.230 nan 8.240 nan 0.000 0.439 215 L N 3.989 125.150 121.223 -0.103 0.000 2.333 215 L HA 0.778 5.118 4.340 0.000 0.000 0.280 215 L C 0.150 176.945 176.870 -0.126 0.000 1.004 215 L CA -0.055 54.700 54.840 -0.142 0.000 0.820 215 L CB 1.627 43.602 42.059 -0.141 0.000 1.247 215 L HN 0.959 nan 8.230 nan 0.000 0.416 216 T N -1.088 113.378 114.554 -0.147 0.000 2.889 216 T HA 0.528 4.878 4.350 0.000 0.000 0.315 216 T C -1.188 173.462 174.700 -0.083 0.000 1.291 216 T CA -0.789 61.276 62.100 -0.059 0.000 1.028 216 T CB 0.761 69.638 68.868 0.015 0.000 1.235 216 T HN 0.327 nan 8.240 nan 0.000 0.491 217 W N 1.093 122.476 121.300 0.138 0.000 2.469 217 W HA 0.606 5.266 4.660 0.000 0.000 0.320 217 W C 0.368 176.995 176.519 0.180 0.000 1.086 217 W CA -0.562 56.895 57.345 0.187 0.000 1.211 217 W CB 1.618 31.174 29.460 0.160 0.000 1.298 217 W HN 0.629 nan 8.180 nan 0.000 0.525 218 Q N 2.645 122.761 119.800 0.527 0.000 2.345 218 Q HA 0.497 4.837 4.340 0.000 0.000 0.268 218 Q C -0.505 175.628 176.000 0.222 0.000 1.054 218 Q CA -1.247 54.725 55.803 0.281 0.000 0.835 218 Q CB 2.614 31.452 28.738 0.167 0.000 1.339 218 Q HN 0.190 nan 8.270 nan 0.000 0.447 219 R N 2.098 122.605 120.500 0.011 0.000 2.439 219 R HA 0.135 4.475 4.340 0.000 0.000 0.310 219 R C -1.184 175.014 176.300 -0.170 0.000 0.955 219 R CA -0.136 55.788 56.100 -0.293 0.000 0.853 219 R CB 0.654 30.702 30.300 -0.421 0.000 1.171 219 R HN 0.737 nan 8.270 nan 0.000 0.449 220 D N 3.360 123.662 120.400 -0.164 0.000 2.686 220 D HA -0.192 4.448 4.640 0.000 0.000 0.235 220 D C 0.711 176.988 176.300 -0.038 0.000 1.160 220 D CA 1.898 55.847 54.000 -0.085 0.000 0.645 220 D CB -0.945 39.798 40.800 -0.094 0.000 1.039 220 D HN 1.047 nan 8.370 nan 0.000 0.423 221 G N 0.049 108.845 108.800 -0.006 0.000 2.148 221 G HA2 -0.337 3.623 3.960 0.000 0.000 0.254 221 G HA3 -0.337 3.623 3.960 0.000 0.000 0.254 221 G C 0.085 174.963 174.900 -0.035 0.000 0.981 221 G CA 0.724 45.818 45.100 -0.010 0.000 0.670 221 G HN 0.680 nan 8.290 nan 0.000 0.528 222 E N 0.268 120.452 120.200 -0.027 0.000 2.272 222 E HA 0.477 4.827 4.350 0.000 0.000 0.269 222 E C -1.068 175.532 176.600 -0.000 0.000 0.877 222 E CA -0.996 55.388 56.400 -0.026 0.000 0.755 222 E CB 1.041 30.728 29.700 -0.022 0.000 1.192 222 E HN 0.011 nan 8.360 nan 0.000 0.422 223 D N 2.860 123.258 120.400 -0.003 0.000 2.450 223 D HA 0.003 4.643 4.640 0.000 0.000 0.247 223 D C -0.660 175.682 176.300 0.069 0.000 1.162 223 D CA 0.712 54.734 54.000 0.036 0.000 0.879 223 D CB 0.786 41.593 40.800 0.012 0.000 1.163 223 D HN 0.311 nan 8.370 nan 0.000 0.472 224 Q N 0.969 120.850 119.800 0.135 0.000 2.312 224 Q HA 0.426 4.766 4.340 0.000 0.000 0.263 224 Q C 0.196 176.283 176.000 0.144 0.000 0.995 224 Q CA -0.520 55.363 55.803 0.132 0.000 0.853 224 Q CB 1.251 30.090 28.738 0.168 0.000 1.300 224 Q HN 0.573 nan 8.270 nan 0.000 0.448 225 T N -0.865 113.747 114.554 0.096 0.000 2.954 225 T HA 0.180 4.530 4.350 0.000 0.000 0.252 225 T C 0.365 175.103 174.700 0.063 0.000 0.983 225 T CA -0.309 61.844 62.100 0.089 0.000 0.941 225 T CB 0.360 69.264 68.868 0.060 0.000 1.141 225 T HN 0.439 nan 8.240 nan 0.000 0.500 226 Q N 2.213 122.042 119.800 0.048 0.000 2.361 226 Q HA 0.107 4.447 4.340 0.000 0.000 0.276 226 Q C 0.053 176.062 176.000 0.015 0.000 1.022 226 Q CA 0.724 56.544 55.803 0.028 0.000 0.898 226 Q CB 0.204 28.956 28.738 0.025 0.000 1.246 226 Q HN 0.470 nan 8.270 nan 0.000 0.410 227 D N 0.196 120.593 120.400 -0.004 0.000 2.911 227 D HA -0.153 4.487 4.640 0.000 0.000 0.227 227 D C -0.016 176.257 176.300 -0.046 0.000 1.164 227 D CA 1.475 55.453 54.000 -0.036 0.000 0.782 227 D CB -1.351 39.409 40.800 -0.066 0.000 1.094 227 D HN 0.701 nan 8.370 nan 0.000 0.425 228 T N -2.346 112.215 114.554 0.011 0.000 2.952 228 T HA 0.624 4.974 4.350 0.000 0.000 0.286 228 T C -0.258 174.495 174.700 0.088 0.000 1.024 228 T CA -0.821 61.313 62.100 0.057 0.000 1.029 228 T CB 3.341 72.306 68.868 0.161 0.000 1.094 228 T HN 0.146 nan 8.240 nan 0.000 0.515 229 E N 0.721 121.016 120.200 0.158 0.000 2.260 229 E HA 0.497 4.847 4.350 0.000 0.000 0.266 229 E C -2.025 174.657 176.600 0.137 0.000 0.887 229 E CA -0.891 55.598 56.400 0.149 0.000 0.777 229 E CB 1.615 31.452 29.700 0.229 0.000 1.205 229 E HN 0.567 nan 8.360 nan 0.000 0.414 230 L N 6.409 127.618 121.223 -0.024 0.000 2.294 230 L HA 0.396 4.736 4.340 0.000 0.000 0.283 230 L C -0.803 175.872 176.870 -0.325 0.000 1.015 230 L CA -0.749 54.014 54.840 -0.129 0.000 0.831 230 L CB 1.420 43.443 42.059 -0.059 0.000 1.217 230 L HN 0.440 nan 8.230 nan 0.000 0.420 231 V N 1.689 121.210 119.914 -0.656 0.000 2.834 231 V HA 0.423 4.543 4.120 0.000 0.000 0.301 231 V C 0.412 176.296 176.094 -0.351 0.000 1.066 231 V CA -0.808 61.109 62.300 -0.639 0.000 1.052 231 V CB 1.095 32.279 31.823 -1.065 0.000 1.021 231 V HN 0.898 nan 8.190 nan 0.000 0.480 232 E N 1.892 121.949 120.200 -0.239 0.000 2.465 232 E HA 0.064 4.414 4.350 0.000 0.000 0.260 232 E C -0.044 176.498 176.600 -0.097 0.000 0.980 232 E CA -0.201 56.120 56.400 -0.133 0.000 0.927 232 E CB 0.439 30.081 29.700 -0.097 0.000 0.934 232 E HN 0.904 nan 8.360 nan 0.000 0.459 233 T N 5.629 120.168 114.554 -0.026 0.000 2.905 233 T HA 0.013 4.363 4.350 0.000 0.000 0.299 233 T C 0.151 174.907 174.700 0.094 0.000 1.024 233 T CA 0.354 62.498 62.100 0.073 0.000 1.151 233 T CB 0.046 68.975 68.868 0.102 0.000 0.987 233 T HN 0.463 nan 8.240 nan 0.000 0.535 234 R N 3.162 123.745 120.500 0.137 0.000 2.854 234 R HA 0.631 4.971 4.340 0.000 0.000 0.271 234 R C -3.218 173.166 176.300 0.140 0.000 0.994 234 R CA -2.566 53.608 56.100 0.124 0.000 0.945 234 R CB 1.212 31.546 30.300 0.057 0.000 1.194 234 R HN 0.255 nan 8.270 nan 0.000 0.476 235 P HA 0.073 nan 4.420 nan 0.000 0.276 235 P C -0.060 177.117 177.300 -0.206 0.000 1.230 235 P CA -0.148 62.797 63.100 -0.260 0.000 0.776 235 P CB 1.566 33.150 31.700 -0.194 0.000 0.888 236 A N 3.075 125.720 122.820 -0.291 0.000 2.066 236 A HA 0.246 4.566 4.320 0.000 0.000 0.218 236 A C 1.697 179.204 177.584 -0.128 0.000 1.157 236 A CA 1.408 53.352 52.037 -0.155 0.000 0.670 236 A CB -1.318 17.586 19.000 -0.161 0.000 0.804 236 A HN 0.711 nan 8.150 nan 0.000 0.453 237 G N -0.154 108.544 108.800 -0.170 0.000 2.176 237 G HA2 -0.264 3.696 3.960 0.000 0.000 0.232 237 G HA3 -0.264 3.696 3.960 0.000 0.000 0.232 237 G C 0.262 175.100 174.900 -0.104 0.000 0.986 237 G CA 0.847 45.880 45.100 -0.113 0.000 0.643 237 G HN 0.879 nan 8.290 nan 0.000 0.522 238 D N -0.700 119.626 120.400 -0.123 0.000 2.501 238 D HA 0.454 5.094 4.640 0.000 0.000 0.224 238 D C 1.600 177.848 176.300 -0.087 0.000 1.202 238 D CA 0.509 54.458 54.000 -0.086 0.000 0.829 238 D CB -0.225 40.535 40.800 -0.066 0.000 1.023 238 D HN 1.531 nan 8.370 nan 0.000 0.499 239 G N -0.030 108.687 108.800 -0.138 0.000 2.195 239 G HA2 -0.226 3.734 3.960 0.000 0.000 0.224 239 G HA3 -0.226 3.734 3.960 0.000 0.000 0.224 239 G C 0.466 175.289 174.900 -0.128 0.000 0.990 239 G CA 0.317 45.366 45.100 -0.085 0.000 0.639 239 G HN 0.836 nan 8.290 nan 0.000 0.514 240 T N -1.598 112.793 114.554 -0.271 0.000 2.919 240 T HA 0.844 5.194 4.350 0.000 0.000 0.282 240 T C -0.246 174.024 174.700 -0.716 0.000 1.020 240 T CA -0.802 61.148 62.100 -0.251 0.000 0.994 240 T CB 2.333 71.161 68.868 -0.067 0.000 1.180 240 T HN 0.453 nan 8.240 nan 0.000 0.566 241 F N -0.483 119.193 119.950 -0.457 0.000 2.631 241 F HA 0.657 5.184 4.527 0.000 0.000 0.328 241 F C 0.223 175.506 175.800 -0.861 0.000 1.067 241 F CA -0.981 56.640 58.000 -0.630 0.000 0.969 241 F CB 2.322 40.908 39.000 -0.691 0.000 1.332 241 F HN 0.582 nan 8.300 nan 0.000 0.490 242 Q N 0.859 120.540 119.800 -0.199 0.000 2.421 242 Q HA 0.628 4.968 4.340 0.000 0.000 0.280 242 Q C -1.504 174.707 176.000 0.352 0.000 1.085 242 Q CA -1.260 54.643 55.803 0.167 0.000 0.807 242 Q CB 3.839 32.705 28.738 0.213 0.000 1.405 242 Q HN 0.530 nan 8.270 nan 0.000 0.419 243 K N 1.530 122.208 120.400 0.464 0.000 2.578 243 K HA 0.487 4.808 4.320 0.000 0.000 0.269 243 K C -1.980 174.731 176.600 0.185 0.000 0.941 243 K CA -0.604 55.815 56.287 0.221 0.000 0.847 243 K CB 1.910 34.537 32.500 0.211 0.000 1.397 243 K HN 0.735 nan 8.250 nan 0.000 0.422 244 W N 1.715 122.942 121.300 -0.121 0.000 3.031 244 W HA 0.728 5.388 4.660 0.000 0.000 0.337 244 W C -1.840 174.549 176.519 -0.217 0.000 1.187 244 W CA -1.017 56.138 57.345 -0.318 0.000 1.166 244 W CB 0.899 29.834 29.460 -0.874 0.000 1.437 244 W HN 0.311 nan 8.180 nan 0.000 0.551 245 V N 1.704 121.796 119.914 0.297 0.000 2.789 245 V HA 0.870 4.990 4.120 0.000 0.000 0.311 245 V C -0.895 175.564 176.094 0.607 0.000 1.073 245 V CA -0.483 62.042 62.300 0.374 0.000 0.921 245 V CB 1.434 33.321 31.823 0.106 0.000 1.009 245 V HN 0.991 nan 8.190 nan 0.000 0.426 246 A N 4.680 127.862 122.820 0.603 0.000 2.469 246 A HA 0.953 5.273 4.320 0.000 0.000 0.299 246 A C -1.309 176.309 177.584 0.057 0.000 1.098 246 A CA -0.474 51.760 52.037 0.330 0.000 0.737 246 A CB 2.155 21.172 19.000 0.029 0.000 1.312 246 A HN 1.622 nan 8.150 nan 0.000 0.414 247 V N 1.302 120.969 119.914 -0.412 0.000 2.925 247 V HA 0.642 4.762 4.120 0.000 0.000 0.311 247 V C -1.137 174.652 176.094 -0.508 0.000 1.104 247 V CA -0.502 61.452 62.300 -0.576 0.000 0.954 247 V CB 2.201 33.350 31.823 -1.123 0.000 1.022 247 V HN 0.853 nan 8.190 nan 0.000 0.427 248 V N 6.349 126.042 119.914 -0.369 0.000 2.407 248 V HA 0.603 4.723 4.120 0.000 0.000 0.278 248 V C -0.117 175.745 176.094 -0.387 0.000 1.037 248 V CA -0.258 61.846 62.300 -0.328 0.000 0.900 248 V CB 1.426 33.127 31.823 -0.204 0.000 0.983 248 V HN 0.660 nan 8.190 nan 0.000 0.459 249 V N 6.542 126.199 119.914 -0.428 0.000 2.876 249 V HA 0.477 4.597 4.120 0.000 0.000 0.312 249 V C -2.517 173.441 176.094 -0.226 0.000 1.085 249 V CA -2.245 59.787 62.300 -0.447 0.000 0.945 249 V CB 2.855 34.213 31.823 -0.775 0.000 1.017 249 V HN 0.727 nan 8.190 nan 0.000 0.428 250 P HA 0.178 nan 4.420 nan 0.000 0.271 250 P C -0.321 176.974 177.300 -0.010 0.000 1.226 250 P CA 0.084 63.168 63.100 -0.026 0.000 0.765 250 P CB 0.338 32.068 31.700 0.050 0.000 0.835 251 S N 2.587 118.284 115.700 -0.004 0.000 2.558 251 S HA 0.268 4.738 4.470 0.000 0.000 0.291 251 S C 1.700 176.342 174.600 0.070 0.000 1.306 251 S CA 1.187 59.416 58.200 0.049 0.000 1.056 251 S CB -0.403 62.839 63.200 0.070 0.000 0.836 251 S HN 0.911 nan 8.310 nan 0.000 0.504 252 G N 1.827 110.675 108.800 0.080 0.000 2.258 252 G HA2 -0.214 3.746 3.960 0.000 0.000 0.233 252 G HA3 -0.214 3.746 3.960 0.000 0.000 0.233 252 G C 0.480 175.427 174.900 0.079 0.000 1.006 252 G CA 0.023 45.164 45.100 0.067 0.000 0.620 252 G HN 0.586 nan 8.290 nan 0.000 0.511 253 Q N 0.301 120.161 119.800 0.100 0.000 2.198 253 Q HA 0.309 4.649 4.340 0.000 0.000 0.209 253 Q C 1.666 177.809 176.000 0.238 0.000 0.848 253 Q CA 0.633 56.524 55.803 0.147 0.000 0.974 253 Q CB 0.561 29.401 28.738 0.171 0.000 1.115 253 Q HN 0.679 nan 8.270 nan 0.000 0.494 254 E N 0.728 121.032 120.200 0.173 0.000 2.209 254 E HA -0.221 4.129 4.350 0.000 0.000 0.196 254 E C 1.667 178.417 176.600 0.251 0.000 0.993 254 E CA 0.950 57.465 56.400 0.192 0.000 0.819 254 E CB 0.037 29.817 29.700 0.133 0.000 0.745 254 E HN 0.140 nan 8.360 nan 0.000 0.477 255 Q N 0.808 120.711 119.800 0.173 0.000 2.437 255 Q HA -0.032 4.308 4.340 0.000 0.000 0.210 255 Q C 1.297 177.369 176.000 0.120 0.000 0.972 255 Q CA 1.060 56.943 55.803 0.135 0.000 0.903 255 Q CB 0.064 28.854 28.738 0.085 0.000 0.967 255 Q HN 0.199 nan 8.270 nan 0.000 0.486 256 R N -1.232 119.332 120.500 0.107 0.000 2.193 256 R HA -0.017 4.323 4.340 0.000 0.000 0.213 256 R C -0.187 176.018 176.300 -0.158 0.000 1.055 256 R CA 0.396 56.443 56.100 -0.089 0.000 0.995 256 R CB 0.142 30.266 30.300 -0.293 0.000 0.893 256 R HN 0.198 nan 8.270 nan 0.000 0.459 257 Y N 0.878 121.236 120.300 0.096 0.000 2.328 257 Y HA 0.198 4.748 4.550 0.000 0.000 0.337 257 Y C 0.494 176.588 175.900 0.324 0.000 1.008 257 Y CA -0.724 57.486 58.100 0.184 0.000 1.129 257 Y CB 1.623 40.094 38.460 0.018 0.000 1.185 257 Y HN -0.110 nan 8.280 nan 0.000 0.476 258 T N -0.434 114.421 114.554 0.501 0.000 2.841 258 T HA 0.468 4.818 4.350 0.000 0.000 0.283 258 T C -0.778 173.970 174.700 0.081 0.000 1.000 258 T CA -0.877 61.374 62.100 0.251 0.000 0.977 258 T CB 1.169 70.106 68.868 0.114 0.000 0.979 258 T HN 0.773 nan 8.240 nan 0.000 0.446 259 c N 4.307 122.676 118.600 -0.386 0.000 2.341 259 c HA 0.576 5.147 4.570 0.000 0.000 0.338 259 c C -0.362 173.321 174.090 -0.678 0.000 1.257 259 c CA -0.396 55.478 56.329 -0.759 0.000 1.883 259 c CB -0.684 41.179 42.510 -1.078 0.000 2.334 259 c HN 0.994 nan 8.230 nan 0.000 0.524 260 H N 4.273 123.188 119.070 -0.258 0.000 2.539 260 H HA 0.509 5.066 4.556 0.000 0.000 0.332 260 H C -0.768 174.464 175.328 -0.159 0.000 1.031 260 H CA -0.203 55.757 56.048 -0.146 0.000 1.206 260 H CB 1.836 31.546 29.762 -0.088 0.000 1.446 260 H HN 0.545 nan 8.280 nan 0.000 0.496 261 V N 4.256 124.127 119.914 -0.072 0.000 2.448 261 V HA 0.245 4.365 4.120 0.000 0.000 0.295 261 V C -0.179 175.888 176.094 -0.046 0.000 1.025 261 V CA -0.779 61.467 62.300 -0.090 0.000 0.859 261 V CB 1.984 33.731 31.823 -0.127 0.000 0.988 261 V HN 0.711 nan 8.190 nan 0.000 0.431 262 Q N 3.184 122.953 119.800 -0.051 0.000 2.325 262 Q HA 0.667 5.008 4.340 0.000 0.000 0.270 262 Q C -1.320 174.676 176.000 -0.007 0.000 1.020 262 Q CA -0.615 55.172 55.803 -0.027 0.000 0.785 262 Q CB 2.537 31.253 28.738 -0.037 0.000 1.259 262 Q HN 0.871 nan 8.270 nan 0.000 0.452 263 H N 0.042 119.047 119.070 -0.108 0.000 3.085 263 H HA 0.055 4.611 4.556 0.000 0.000 0.356 263 H C 0.066 175.360 175.328 -0.056 0.000 1.178 263 H CA -0.345 55.635 56.048 -0.113 0.000 1.214 263 H CB 1.635 31.303 29.762 -0.157 0.000 1.881 263 H HN 0.726 nan 8.280 nan 0.000 0.538 264 E N 2.368 122.341 120.200 -0.379 0.000 2.187 264 E HA -0.159 4.191 4.350 0.000 0.000 0.199 264 E C 1.513 178.107 176.600 -0.009 0.000 1.004 264 E CA 1.527 57.807 56.400 -0.199 0.000 0.813 264 E CB -0.243 29.291 29.700 -0.276 0.000 0.736 264 E HN 0.813 nan 8.360 nan 0.000 0.468 265 G N 0.131 109.044 108.800 0.189 0.000 2.776 265 G HA2 0.000 3.960 3.960 0.000 0.000 0.209 265 G HA3 0.000 3.960 3.960 0.000 0.000 0.209 265 G C 0.446 175.436 174.900 0.151 0.000 1.145 265 G CA -0.089 45.155 45.100 0.241 0.000 0.791 265 G HN 0.071 nan 8.290 nan 0.000 0.530 266 L N 1.842 123.135 121.223 0.117 0.000 2.276 266 L HA 0.312 4.652 4.340 0.000 0.000 0.286 266 L C -2.149 174.744 176.870 0.039 0.000 1.024 266 L CA -2.126 52.755 54.840 0.068 0.000 0.826 266 L CB 1.787 43.882 42.059 0.060 0.000 1.211 266 L HN -0.163 nan 8.230 nan 0.000 0.422 267 P HA -0.106 nan 4.420 nan 0.000 0.251 267 P C -0.329 176.980 177.300 0.016 0.000 1.154 267 P CA 0.258 63.370 63.100 0.020 0.000 0.805 267 P CB 0.068 31.781 31.700 0.022 0.000 0.759 268 K N 1.002 121.407 120.400 0.008 0.000 3.974 268 K HA -0.152 4.168 4.320 0.000 0.000 0.280 268 K C -1.857 174.749 176.600 0.011 0.000 0.949 268 K CA -0.244 56.047 56.287 0.006 0.000 0.817 268 K CB -1.111 31.393 32.500 0.007 0.000 1.535 268 K HN 0.444 nan 8.250 nan 0.000 0.444 269 P HA 0.293 nan 4.420 nan 0.000 0.270 269 P C 0.146 177.461 177.300 0.025 0.000 1.223 269 P CA 0.047 63.156 63.100 0.014 0.000 0.785 269 P CB 0.715 32.420 31.700 0.009 0.000 0.923 270 L N 0.000 121.249 121.223 0.044 0.000 2.949 270 L HA 0.000 4.340 4.340 0.000 0.000 0.249 270 L CA 0.000 54.908 54.840 0.114 0.000 0.813 270 L CB 0.000 42.115 42.059 0.094 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502