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 3kl0_1_D DATA FIRST_RESID 3 DATA SEQUENCE SDVTVNVSAE KQVIRGFGGM NHPAWAGDLT AAQRETAFGN GQNQLGFSIL DATA SEQUENCE RIHVDENRNN WYKEVETAKS AVKHGAIVFA SPWNPPSDMV ETFNRNGDTS DATA SEQUENCE AKRLKYNKYA AYAQHLNDFV TFMKNNGVNL YAISVQNEPD YAHEWTWWTP DATA SEQUENCE QEILRFMREN AGSINARVIA PESFQYLKNL SDPILNDPQA LANMDILGTH DATA SEQUENCE LYGTQVSQFP YPLFKQKGAG KDLWMTEVYY PNSDTNSADR WPEALDVSQH DATA SEQUENCE IHNAMVEGDF QAYVWWYIRR SYGPMKEDGT ISKRGYNMAH FSKFVRPGYV DATA SEQUENCE RIDATKNPNA NVYVSAYKGD NKVVIVAINK SNTGVNQNFV LQNGSASNVS DATA SEQUENCE RWITSSSSNL QPGTNLTVSG NHFWAHLPAQ SVTTFVVNR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.473 174.600 -0.212 0.000 1.055 3 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 3 S CB 0.000 63.142 63.200 -0.096 0.000 0.593 4 D N 1.750 122.003 120.400 -0.245 0.000 2.506 4 D HA 0.177 4.814 4.640 -0.006 0.000 0.234 4 D C 0.038 176.143 176.300 -0.325 0.000 1.143 4 D CA 0.298 54.082 54.000 -0.360 0.000 0.871 4 D CB 0.583 41.204 40.800 -0.299 0.000 1.190 4 D HN 0.259 nan 8.370 nan 0.000 0.459 5 V N 2.811 122.463 119.914 -0.437 0.000 2.406 5 V HA 0.185 4.301 4.120 -0.006 0.000 0.272 5 V C 0.518 176.506 176.094 -0.176 0.000 1.043 5 V CA -0.271 61.861 62.300 -0.279 0.000 0.915 5 V CB 1.369 33.017 31.823 -0.292 0.000 0.988 5 V HN 0.462 nan 8.190 nan 0.000 0.466 6 T N 5.137 119.632 114.554 -0.099 0.000 2.749 6 T HA 0.465 4.811 4.350 -0.006 0.000 0.287 6 T C -0.214 174.476 174.700 -0.015 0.000 0.970 6 T CA -0.293 61.770 62.100 -0.063 0.000 0.980 6 T CB 1.241 70.074 68.868 -0.059 0.000 0.924 6 T HN 0.341 nan 8.240 nan 0.000 0.456 7 V N 4.690 124.606 119.914 0.005 0.000 2.334 7 V HA 0.374 4.491 4.120 -0.006 0.000 0.281 7 V C 0.136 176.241 176.094 0.018 0.000 1.016 7 V CA -1.023 61.292 62.300 0.025 0.000 0.832 7 V CB 1.086 32.941 31.823 0.052 0.000 0.999 7 V HN 0.739 nan 8.190 nan 0.000 0.439 8 N N 4.498 123.205 118.700 0.011 0.000 2.527 8 N HA 0.204 4.940 4.740 -0.006 0.000 0.236 8 N C 0.710 176.230 175.510 0.015 0.000 0.999 8 N CA -0.202 52.854 53.050 0.011 0.000 0.935 8 N CB 1.755 40.245 38.487 0.005 0.000 1.132 8 N HN 0.321 nan 8.380 nan 0.000 0.511 9 V N 2.307 122.233 119.914 0.022 0.000 2.720 9 V HA -0.145 3.972 4.120 -0.006 0.000 0.256 9 V C 1.668 177.774 176.094 0.020 0.000 1.082 9 V CA 1.589 63.904 62.300 0.025 0.000 1.101 9 V CB -0.378 31.462 31.823 0.029 0.000 0.693 9 V HN 0.597 nan 8.190 nan 0.000 0.479 10 S N -0.304 115.406 115.700 0.016 0.000 2.548 10 S HA 0.297 4.764 4.470 -0.006 0.000 0.215 10 S C 1.154 175.762 174.600 0.014 0.000 0.976 10 S CA 0.495 58.704 58.200 0.014 0.000 0.908 10 S CB 0.107 63.314 63.200 0.012 0.000 0.781 10 S HN 0.533 nan 8.310 nan 0.000 0.519 11 A N 2.264 125.092 122.820 0.013 0.000 2.910 11 A HA 0.369 4.686 4.320 -0.006 0.000 0.316 11 A C -0.061 177.532 177.584 0.015 0.000 1.493 11 A CA -0.463 51.581 52.037 0.011 0.000 1.150 11 A CB -0.076 18.928 19.000 0.007 0.000 1.159 11 A HN 0.322 nan 8.150 nan 0.000 0.526 12 E N 1.887 122.099 120.200 0.021 0.000 2.313 12 E HA 0.240 4.586 4.350 -0.006 0.000 0.276 12 E C 0.154 176.775 176.600 0.035 0.000 1.031 12 E CA -0.380 56.039 56.400 0.031 0.000 0.857 12 E CB 1.139 30.860 29.700 0.036 0.000 1.040 12 E HN 0.466 nan 8.360 nan 0.000 0.408 13 K N 1.513 121.940 120.400 0.046 0.000 3.169 13 K HA 0.140 4.456 4.320 -0.006 0.000 0.251 13 K C 0.233 176.879 176.600 0.077 0.000 0.992 13 K CA -0.398 55.920 56.287 0.052 0.000 1.643 13 K CB -0.357 32.169 32.500 0.044 0.000 2.979 13 K HN 0.507 nan 8.250 nan 0.000 0.905 14 Q N 1.745 121.603 119.800 0.096 0.000 2.340 14 Q HA 0.210 4.547 4.340 -0.006 0.000 0.249 14 Q C -0.351 175.732 176.000 0.139 0.000 0.957 14 Q CA -0.289 55.582 55.803 0.113 0.000 0.882 14 Q CB 0.806 29.610 28.738 0.110 0.000 1.235 14 Q HN 0.120 nan 8.270 nan 0.000 0.439 15 V N 3.493 123.484 119.914 0.128 0.000 2.530 15 V HA 0.122 4.239 4.120 -0.006 0.000 0.282 15 V C 0.494 176.656 176.094 0.112 0.000 1.048 15 V CA -0.649 61.733 62.300 0.136 0.000 0.997 15 V CB 0.808 32.704 31.823 0.121 0.000 0.987 15 V HN 0.676 nan 8.190 nan 0.000 0.477 16 I N 6.437 127.078 120.570 0.118 0.000 2.416 16 I HA 0.329 4.495 4.170 -0.006 0.000 0.288 16 I C 1.277 177.343 176.117 -0.086 0.000 1.051 16 I CA -0.009 61.290 61.300 -0.003 0.000 1.375 16 I CB 1.250 39.282 38.000 0.052 0.000 1.407 16 I HN 0.640 nan 8.210 nan 0.000 0.516 17 R N 3.924 124.267 120.500 -0.262 0.000 2.140 17 R HA 0.324 4.661 4.340 -0.006 0.000 0.213 17 R C 0.890 176.935 176.300 -0.426 0.000 1.059 17 R CA 0.411 56.311 56.100 -0.333 0.000 1.000 17 R CB 0.009 30.013 30.300 -0.494 0.000 0.910 17 R HN 0.885 nan 8.270 nan 0.000 0.455 18 G N -0.460 107.970 108.800 -0.617 0.000 2.352 18 G HA2 0.255 4.212 3.960 -0.006 0.000 0.283 18 G HA3 0.255 4.212 3.960 -0.006 0.000 0.283 18 G C -1.704 172.632 174.900 -0.940 0.000 1.308 18 G CA -1.001 43.769 45.100 -0.549 0.000 0.892 18 G HN -0.002 nan 8.290 nan 0.000 0.504 19 F N -0.177 119.658 119.950 -0.191 0.000 2.591 19 F HA 0.819 5.342 4.527 -0.006 0.000 0.309 19 F C 0.774 176.380 175.800 -0.323 0.000 1.098 19 F CA 0.471 58.358 58.000 -0.188 0.000 0.937 19 F CB 2.367 41.309 39.000 -0.097 0.000 1.250 19 F HN 1.236 nan 8.300 nan 0.000 0.447 20 G N 0.270 108.849 108.800 -0.368 0.000 2.562 20 G HA2 0.636 4.592 3.960 -0.006 0.000 0.190 20 G HA3 0.636 4.592 3.960 -0.006 0.000 0.190 20 G C -1.053 173.462 174.900 -0.640 0.000 1.196 20 G CA -0.010 44.578 45.100 -0.853 0.000 0.986 20 G HN 1.136 nan 8.290 nan 0.000 0.512 21 G N -1.366 107.315 108.800 -0.198 0.000 2.548 21 G HA2 0.619 4.576 3.960 -0.006 0.000 0.301 21 G HA3 0.619 4.576 3.960 -0.006 0.000 0.301 21 G C -1.473 173.517 174.900 0.149 0.000 1.349 21 G CA -0.176 44.976 45.100 0.087 0.000 0.792 21 G HN 1.002 nan 8.290 nan 0.000 0.481 22 M N 0.977 120.679 119.600 0.170 0.000 2.209 22 M HA 0.602 5.078 4.480 -0.006 0.000 0.355 22 M C -0.526 175.813 176.300 0.065 0.000 1.171 22 M CA -0.687 54.662 55.300 0.081 0.000 1.069 22 M CB 1.238 33.855 32.600 0.029 0.000 1.622 22 M HN 0.512 nan 8.290 nan 0.000 0.459 23 N N 2.035 120.754 118.700 0.032 0.000 2.430 23 N HA 0.324 5.060 4.740 -0.006 0.000 0.292 23 N C -1.762 173.692 175.510 -0.092 0.000 1.051 23 N CA -0.153 52.897 53.050 -0.001 0.000 0.917 23 N CB 0.656 39.169 38.487 0.043 0.000 1.164 23 N HN 0.632 nan 8.380 nan 0.000 0.484 24 H N 4.344 123.276 119.070 -0.229 0.000 2.808 24 H HA 0.308 4.861 4.556 -0.005 0.000 0.268 24 H C -2.187 172.941 175.328 -0.332 0.000 1.306 24 H CA -1.671 54.155 56.048 -0.369 0.000 1.565 24 H CB 1.443 30.908 29.762 -0.496 0.000 1.632 24 H HN 0.532 nan 8.280 nan 0.000 0.525 25 P HA -0.122 nan 4.420 nan 0.000 0.215 25 P C 1.335 178.630 177.300 -0.007 0.000 1.153 25 P CA 1.957 65.018 63.100 -0.066 0.000 0.853 25 P CB 0.392 32.047 31.700 -0.074 0.000 0.788 26 A N -1.341 121.513 122.820 0.056 0.000 1.873 26 A HA -0.152 4.165 4.320 -0.006 0.000 0.215 26 A C 1.821 179.525 177.584 0.199 0.000 1.186 26 A CA 1.358 53.471 52.037 0.128 0.000 0.616 26 A CB -1.674 17.426 19.000 0.167 0.000 0.823 26 A HN 0.196 nan 8.150 nan 0.000 0.442 27 W N -1.515 119.676 121.300 -0.181 0.000 2.704 27 W HA 0.476 5.134 4.660 -0.004 0.000 0.266 27 W C 2.188 178.464 176.519 -0.405 0.000 1.266 27 W CA 0.284 57.404 57.345 -0.374 0.000 1.377 27 W CB -0.660 28.394 29.460 -0.677 0.000 1.082 27 W HN 0.424 nan 8.180 nan 0.000 0.608 28 A N -0.761 121.865 122.820 -0.323 0.000 2.211 28 A HA 0.574 4.891 4.320 -0.006 0.000 0.208 28 A C 1.069 178.478 177.584 -0.293 0.000 1.250 28 A CA 0.801 52.505 52.037 -0.556 0.000 0.935 28 A CB -0.255 18.033 19.000 -1.187 0.000 0.982 28 A HN 0.349 nan 8.150 nan 0.000 0.490 29 G N 0.146 108.840 108.800 -0.176 0.000 2.907 29 G HA2 0.096 4.053 3.960 -0.006 0.000 0.686 29 G HA3 0.096 4.053 3.960 -0.006 0.000 0.686 29 G C -0.950 173.882 174.900 -0.113 0.000 1.115 29 G CA -0.162 44.870 45.100 -0.113 0.000 0.760 29 G HN 0.393 nan 8.290 nan 0.000 0.620 30 D N 0.400 120.757 120.400 -0.070 0.000 2.382 30 D HA 0.338 4.974 4.640 -0.006 0.000 0.240 30 D C 1.507 177.776 176.300 -0.052 0.000 1.146 30 D CA -0.189 53.778 54.000 -0.054 0.000 0.897 30 D CB 0.532 41.315 40.800 -0.029 0.000 1.197 30 D HN 0.520 nan 8.370 nan 0.000 0.432 31 L N 2.009 123.210 121.223 -0.035 0.000 2.485 31 L HA 0.091 4.427 4.340 -0.006 0.000 0.275 31 L C 1.303 178.162 176.870 -0.020 0.000 1.207 31 L CA -0.157 54.661 54.840 -0.037 0.000 0.855 31 L CB 0.253 42.302 42.059 -0.016 0.000 1.114 31 L HN 0.528 nan 8.230 nan 0.000 0.485 32 T N -0.415 114.119 114.554 -0.033 0.000 2.788 32 T HA 0.325 4.671 4.350 -0.006 0.000 0.287 32 T C 1.240 175.936 174.700 -0.006 0.000 1.007 32 T CA -0.217 61.872 62.100 -0.018 0.000 1.005 32 T CB 1.367 70.218 68.868 -0.028 0.000 1.012 32 T HN 0.642 nan 8.240 nan 0.000 0.530 33 A N 1.080 123.904 122.820 0.007 0.000 1.892 33 A HA 0.047 4.363 4.320 -0.006 0.000 0.218 33 A C 2.680 180.267 177.584 0.005 0.000 1.188 33 A CA 2.288 54.337 52.037 0.020 0.000 0.631 33 A CB -1.653 17.360 19.000 0.021 0.000 0.822 33 A HN 1.294 nan 8.150 nan 0.000 0.447 34 A N -1.062 121.747 122.820 -0.019 0.000 1.933 34 A HA -0.194 4.123 4.320 -0.006 0.000 0.218 34 A C 2.106 179.643 177.584 -0.079 0.000 1.175 34 A CA 1.671 53.684 52.037 -0.040 0.000 0.628 34 A CB -0.535 18.439 19.000 -0.043 0.000 0.814 34 A HN 0.671 nan 8.150 nan 0.000 0.444 35 Q N -0.721 119.026 119.800 -0.087 0.000 2.167 35 Q HA -0.127 4.209 4.340 -0.006 0.000 0.202 35 Q C 2.276 178.160 176.000 -0.194 0.000 0.970 35 Q CA 1.367 57.084 55.803 -0.143 0.000 0.855 35 Q CB -0.130 28.533 28.738 -0.126 0.000 0.911 35 Q HN 0.635 nan 8.270 nan 0.000 0.438 36 R N 0.360 120.802 120.500 -0.097 0.000 2.096 36 R HA -0.121 4.216 4.340 -0.006 0.000 0.235 36 R C 2.056 178.285 176.300 -0.118 0.000 1.127 36 R CA 1.027 57.105 56.100 -0.037 0.000 0.968 36 R CB -0.028 30.378 30.300 0.176 0.000 0.861 36 R HN 0.200 nan 8.270 nan 0.000 0.440 37 E N 0.083 120.226 120.200 -0.095 0.000 2.072 37 E HA -0.118 4.229 4.350 -0.006 0.000 0.191 37 E C 2.056 178.482 176.600 -0.290 0.000 0.985 37 E CA 1.551 57.858 56.400 -0.156 0.000 0.801 37 E CB -0.369 29.304 29.700 -0.045 0.000 0.750 37 E HN 0.292 nan 8.360 nan 0.000 0.452 38 T N 1.386 115.770 114.554 -0.283 0.000 2.788 38 T HA -0.102 4.245 4.350 -0.006 0.000 0.268 38 T C 1.933 176.324 174.700 -0.515 0.000 1.044 38 T CA 1.481 63.374 62.100 -0.344 0.000 1.139 38 T CB -0.166 68.522 68.868 -0.299 0.000 0.867 38 T HN 0.270 nan 8.240 nan 0.000 0.454 39 A N 0.729 123.153 122.820 -0.660 0.000 1.872 39 A HA 0.119 4.435 4.320 -0.006 0.000 0.214 39 A C 1.704 178.757 177.584 -0.885 0.000 1.187 39 A CA 1.182 52.623 52.037 -0.995 0.000 0.614 39 A CB -0.532 17.662 19.000 -1.344 0.000 0.826 39 A HN 0.497 nan 8.150 nan 0.000 0.442 40 F N -0.331 119.426 119.950 -0.322 0.000 2.694 40 F HA 0.309 4.832 4.527 -0.007 0.000 0.292 40 F C 1.647 177.167 175.800 -0.468 0.000 1.121 40 F CA -0.553 57.269 58.000 -0.298 0.000 1.352 40 F CB -0.759 38.128 39.000 -0.189 0.000 1.107 40 F HN 0.175 nan 8.300 nan 0.000 0.597 41 G N 0.253 108.733 108.800 -0.532 0.000 2.527 41 G HA2 0.102 4.059 3.960 -0.006 0.000 0.248 41 G HA3 0.102 4.059 3.960 -0.006 0.000 0.248 41 G C 0.044 174.823 174.900 -0.202 0.000 1.231 41 G CA -0.152 44.743 45.100 -0.341 0.000 0.838 41 G HN 0.163 nan 8.290 nan 0.000 0.570 42 N N 0.071 118.696 118.700 -0.124 0.000 2.467 42 N HA 0.237 4.974 4.740 -0.006 0.000 0.278 42 N C 0.790 176.193 175.510 -0.179 0.000 1.306 42 N CA 0.054 52.999 53.050 -0.174 0.000 0.905 42 N CB 0.267 38.658 38.487 -0.159 0.000 1.236 42 N HN 0.597 nan 8.380 nan 0.000 0.509 43 G N -0.359 108.353 108.800 -0.146 0.000 2.525 43 G HA2 0.219 4.175 3.960 -0.006 0.000 0.287 43 G HA3 0.219 4.175 3.960 -0.006 0.000 0.287 43 G C -0.400 174.414 174.900 -0.144 0.000 1.350 43 G CA -0.405 44.622 45.100 -0.122 0.000 1.039 43 G HN 0.435 nan 8.290 nan 0.000 0.513 44 Q N -0.166 119.574 119.800 -0.099 0.000 2.315 44 Q HA 0.075 4.411 4.340 -0.006 0.000 0.289 44 Q C 0.520 176.474 176.000 -0.076 0.000 1.044 44 Q CA 0.725 56.482 55.803 -0.077 0.000 0.920 44 Q CB 0.094 28.813 28.738 -0.032 0.000 1.214 44 Q HN 0.552 nan 8.270 nan 0.000 0.392 45 N N 2.003 120.669 118.700 -0.057 0.000 2.782 45 N HA -0.192 4.545 4.740 -0.006 0.000 0.251 45 N C -1.355 174.068 175.510 -0.146 0.000 1.101 45 N CA 1.317 54.336 53.050 -0.052 0.000 0.764 45 N CB -1.010 37.454 38.487 -0.038 0.000 1.122 45 N HN 0.781 nan 8.380 nan 0.000 0.561 46 Q N -0.404 119.278 119.800 -0.197 0.000 2.394 46 Q HA 0.470 4.807 4.340 -0.006 0.000 0.273 46 Q C 1.038 176.821 176.000 -0.361 0.000 1.089 46 Q CA -0.736 54.896 55.803 -0.285 0.000 0.812 46 Q CB 1.635 30.222 28.738 -0.252 0.000 1.353 46 Q HN 0.054 nan 8.270 nan 0.000 0.438 47 L N 0.802 121.724 121.223 -0.501 0.000 2.313 47 L HA 0.076 4.413 4.340 -0.006 0.000 0.214 47 L C 1.135 177.747 176.870 -0.430 0.000 1.119 47 L CA 0.797 55.265 54.840 -0.619 0.000 0.809 47 L CB -0.134 41.220 42.059 -1.176 0.000 0.933 47 L HN 1.107 nan 8.230 nan 0.000 0.449 48 G N 0.044 108.653 108.800 -0.319 0.000 2.283 48 G HA2 -0.304 3.653 3.960 -0.006 0.000 0.280 48 G HA3 -0.304 3.653 3.960 -0.006 0.000 0.280 48 G C 0.117 175.087 174.900 0.118 0.000 1.029 48 G CA -0.305 44.718 45.100 -0.128 0.000 0.840 48 G HN 0.075 nan 8.290 nan 0.000 0.505 49 F N 1.039 120.982 119.950 -0.013 0.000 2.578 49 F HA 0.320 4.843 4.527 -0.007 0.000 0.376 49 F C 1.726 177.643 175.800 0.195 0.000 1.085 49 F CA -0.353 57.716 58.000 0.116 0.000 1.260 49 F CB 1.103 40.186 39.000 0.138 0.000 1.095 49 F HN 0.261 nan 8.300 nan 0.000 0.573 50 S N 2.221 118.097 115.700 0.293 0.000 2.559 50 S HA 0.436 4.902 4.470 -0.006 0.000 0.226 50 S C 0.112 174.732 174.600 0.034 0.000 1.000 50 S CA -0.177 58.102 58.200 0.132 0.000 0.948 50 S CB -0.057 63.183 63.200 0.066 0.000 0.870 50 S HN 0.398 nan 8.310 nan 0.000 0.497 51 I N 1.755 122.359 120.570 0.057 0.000 2.569 51 I HA 0.487 4.653 4.170 -0.006 0.000 0.290 51 I C -1.653 174.537 176.117 0.122 0.000 1.088 51 I CA -1.014 60.293 61.300 0.012 0.000 1.047 51 I CB 2.327 40.254 38.000 -0.121 0.000 1.237 51 I HN 0.088 nan 8.210 nan 0.000 0.421 52 L N 6.632 127.917 121.223 0.102 0.000 2.341 52 L HA 0.584 4.920 4.340 -0.006 0.000 0.278 52 L C -0.511 176.339 176.870 -0.033 0.000 1.005 52 L CA -0.185 54.710 54.840 0.092 0.000 0.818 52 L CB 1.571 43.604 42.059 -0.043 0.000 1.259 52 L HN 0.609 nan 8.230 nan 0.000 0.418 53 R N 5.857 126.260 120.500 -0.163 0.000 2.474 53 R HA 0.774 5.111 4.340 -0.006 0.000 0.295 53 R C -0.882 175.264 176.300 -0.256 0.000 0.980 53 R CA -0.604 55.157 56.100 -0.565 0.000 0.934 53 R CB 1.096 31.005 30.300 -0.652 0.000 1.101 53 R HN 0.871 nan 8.270 nan 0.000 0.469 54 I N -0.115 120.299 120.570 -0.259 0.000 3.239 54 I HA 0.488 4.655 4.170 -0.006 0.000 0.314 54 I C -0.894 175.155 176.117 -0.113 0.000 1.126 54 I CA -1.155 60.063 61.300 -0.138 0.000 0.973 54 I CB 2.173 40.137 38.000 -0.061 0.000 1.252 54 I HN 0.683 nan 8.210 nan 0.000 0.463 55 H N 1.985 120.850 119.070 -0.342 0.000 2.533 55 H HA 0.602 5.154 4.556 -0.006 0.000 0.343 55 H C -1.574 173.498 175.328 -0.426 0.000 1.160 55 H CA -0.960 54.903 56.048 -0.309 0.000 1.218 55 H CB 1.965 31.355 29.762 -0.621 0.000 1.566 55 H HN 0.491 nan 8.280 nan 0.000 0.522 56 V N 3.905 123.397 119.914 -0.703 0.000 2.320 56 V HA 0.017 4.134 4.120 -0.006 0.000 0.265 56 V C 0.673 176.494 176.094 -0.455 0.000 1.048 56 V CA -0.661 61.027 62.300 -1.019 0.000 0.865 56 V CB 0.409 31.639 31.823 -0.989 0.000 1.043 56 V HN 0.769 nan 8.190 nan 0.000 0.474 57 D N 3.991 124.138 120.400 -0.422 0.000 2.455 57 D HA -0.026 4.610 4.640 -0.006 0.000 0.241 57 D C 1.482 178.019 176.300 0.395 0.000 1.138 57 D CA 0.057 54.082 54.000 0.043 0.000 0.877 57 D CB 1.251 42.138 40.800 0.146 0.000 1.187 57 D HN 0.814 nan 8.370 nan 0.000 0.451 58 E N 2.437 122.858 120.200 0.367 0.000 2.267 58 E HA -0.247 4.099 4.350 -0.006 0.000 0.197 58 E C 0.275 177.012 176.600 0.228 0.000 0.998 58 E CA 0.486 57.080 56.400 0.324 0.000 0.830 58 E CB 0.025 29.886 29.700 0.269 0.000 0.751 58 E HN 0.143 nan 8.360 nan 0.000 0.491 59 N N 1.263 120.057 118.700 0.155 0.000 2.527 59 N HA 0.030 4.766 4.740 -0.006 0.000 0.236 59 N C 0.740 176.061 175.510 -0.316 0.000 0.999 59 N CA -0.559 52.479 53.050 -0.019 0.000 0.935 59 N CB 0.877 39.381 38.487 0.028 0.000 1.132 59 N HN 0.239 nan 8.380 nan 0.000 0.511 60 R N 2.735 122.840 120.500 -0.659 0.000 2.249 60 R HA -0.043 4.294 4.340 -0.006 0.000 0.230 60 R C 0.090 175.746 176.300 -1.073 0.000 1.121 60 R CA 0.883 55.942 56.100 -1.735 0.000 0.997 60 R CB -0.195 29.072 30.300 -1.722 0.000 0.867 60 R HN 0.327 nan 8.270 nan 0.000 0.465 61 N N 0.980 119.397 118.700 -0.472 0.000 2.520 61 N HA -0.075 4.662 4.740 -0.006 0.000 0.185 61 N C 0.289 175.815 175.510 0.026 0.000 1.068 61 N CA 0.743 53.684 53.050 -0.183 0.000 0.911 61 N CB -0.089 38.355 38.487 -0.072 0.000 0.961 61 N HN 0.397 nan 8.380 nan 0.000 0.446 62 N N -0.648 118.006 118.700 -0.077 0.000 2.254 62 N HA 0.016 4.752 4.740 -0.006 0.000 0.190 62 N C 1.154 176.667 175.510 0.004 0.000 1.107 62 N CA -0.118 52.938 53.050 0.010 0.000 0.869 62 N CB -0.042 38.468 38.487 0.038 0.000 0.983 62 N HN 0.234 nan 8.380 nan 0.000 0.487 63 W N 1.698 122.894 121.300 -0.172 0.000 2.342 63 W HA -0.180 4.474 4.660 -0.010 0.000 0.297 63 W C 2.001 178.464 176.519 -0.093 0.000 1.213 63 W CA 0.605 57.798 57.345 -0.253 0.000 1.251 63 W CB -1.505 27.511 29.460 -0.740 0.000 1.136 63 W HN 0.293 nan 8.180 nan 0.000 0.526 64 Y N 0.861 121.289 120.300 0.213 0.000 2.298 64 Y HA -0.189 4.361 4.550 -0.000 0.000 0.287 64 Y C 1.909 177.952 175.900 0.238 0.000 1.164 64 Y CA 1.786 60.131 58.100 0.409 0.000 1.229 64 Y CB -1.280 37.383 38.460 0.338 0.000 0.977 64 Y HN -0.093 nan 8.280 nan 0.000 0.538 65 K N 0.281 120.298 120.400 -0.638 0.000 2.360 65 K HA -0.117 4.199 4.320 -0.006 0.000 0.201 65 K C 1.527 178.052 176.600 -0.124 0.000 1.046 65 K CA 1.227 57.232 56.287 -0.470 0.000 0.945 65 K CB -0.033 32.192 32.500 -0.459 0.000 0.750 65 K HN 0.410 nan 8.250 nan 0.000 0.464 66 E N 0.229 120.419 120.200 -0.017 0.000 2.371 66 E HA -0.048 4.298 4.350 -0.006 0.000 0.194 66 E C 1.917 178.539 176.600 0.037 0.000 1.012 66 E CA 0.428 56.840 56.400 0.021 0.000 0.860 66 E CB 0.100 29.844 29.700 0.073 0.000 0.811 66 E HN 0.060 nan 8.360 nan 0.000 0.502 67 V N 1.305 121.261 119.914 0.070 0.000 2.307 67 V HA -0.220 3.896 4.120 -0.006 0.000 0.245 67 V C 2.420 178.530 176.094 0.028 0.000 1.045 67 V CA 1.817 64.149 62.300 0.053 0.000 1.024 67 V CB -0.345 31.529 31.823 0.084 0.000 0.651 67 V HN 0.236 nan 8.190 nan 0.000 0.449 68 E N -0.030 120.195 120.200 0.043 0.000 2.051 68 E HA -0.213 4.133 4.350 -0.006 0.000 0.192 68 E C 2.290 178.916 176.600 0.043 0.000 0.991 68 E CA 1.891 58.315 56.400 0.040 0.000 0.799 68 E CB -0.108 29.621 29.700 0.049 0.000 0.748 68 E HN 0.589 nan 8.360 nan 0.000 0.449 69 T N 0.369 114.954 114.554 0.051 0.000 2.821 69 T HA -0.107 4.240 4.350 -0.006 0.000 0.267 69 T C 1.787 176.503 174.700 0.027 0.000 1.046 69 T CA 1.110 63.263 62.100 0.088 0.000 1.139 69 T CB -0.199 68.734 68.868 0.109 0.000 0.871 69 T HN 0.286 nan 8.240 nan 0.000 0.454 70 A N 1.651 124.463 122.820 -0.013 0.000 1.898 70 A HA -0.082 4.234 4.320 -0.006 0.000 0.216 70 A C 2.261 179.794 177.584 -0.086 0.000 1.181 70 A CA 1.400 53.396 52.037 -0.069 0.000 0.620 70 A CB -0.392 18.584 19.000 -0.041 0.000 0.819 70 A HN 0.404 nan 8.150 nan 0.000 0.442 71 K N -0.444 119.927 120.400 -0.048 0.000 2.097 71 K HA -0.121 4.196 4.320 -0.006 0.000 0.206 71 K C 2.448 179.021 176.600 -0.044 0.000 1.049 71 K CA 1.372 57.631 56.287 -0.047 0.000 0.933 71 K CB -0.194 32.289 32.500 -0.029 0.000 0.717 71 K HN 0.470 nan 8.250 nan 0.000 0.442 72 S N 0.542 116.239 115.700 -0.006 0.000 2.355 72 S HA -0.141 4.325 4.470 -0.006 0.000 0.222 72 S C 2.055 176.674 174.600 0.031 0.000 1.031 72 S CA 1.232 59.477 58.200 0.074 0.000 0.993 72 S CB -0.180 63.142 63.200 0.203 0.000 0.859 72 S HN 0.372 nan 8.310 nan 0.000 0.453 73 A N 0.965 123.606 122.820 -0.299 0.000 1.883 73 A HA -0.063 4.254 4.320 -0.006 0.000 0.217 73 A C 2.364 179.800 177.584 -0.247 0.000 1.186 73 A CA 2.024 53.637 52.037 -0.707 0.000 0.624 73 A CB -1.261 17.134 19.000 -1.008 0.000 0.822 73 A HN 0.455 nan 8.150 nan 0.000 0.444 74 V N 0.612 120.429 119.914 -0.162 0.000 2.287 74 V HA -0.312 3.805 4.120 -0.006 0.000 0.248 74 V C 2.603 178.659 176.094 -0.063 0.000 1.053 74 V CA 2.508 64.758 62.300 -0.083 0.000 1.027 74 V CB -0.714 31.071 31.823 -0.063 0.000 0.646 74 V HN 0.790 nan 8.190 nan 0.000 0.447 75 K N -0.596 119.752 120.400 -0.086 0.000 2.103 75 K HA -0.235 4.081 4.320 -0.006 0.000 0.207 75 K C 1.860 178.350 176.600 -0.184 0.000 1.048 75 K CA 1.791 57.991 56.287 -0.145 0.000 0.930 75 K CB -0.254 32.125 32.500 -0.202 0.000 0.716 75 K HN 0.569 nan 8.250 nan 0.000 0.444 76 H N -0.865 118.194 119.070 -0.018 0.000 2.533 76 H HA 0.096 4.648 4.556 -0.006 0.000 0.271 76 H C 0.916 176.247 175.328 0.005 0.000 1.000 76 H CA 0.843 56.900 56.048 0.014 0.000 1.149 76 H CB 0.596 30.407 29.762 0.083 0.000 1.375 76 H HN 0.623 nan 8.280 nan 0.000 0.582 77 G N 0.735 109.569 108.800 0.057 0.000 2.148 77 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.254 77 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.254 77 G C 0.529 175.448 174.900 0.031 0.000 0.981 77 G CA 0.279 45.402 45.100 0.039 0.000 0.670 77 G HN 0.678 nan 8.290 nan 0.000 0.528 78 A N -0.098 122.726 122.820 0.007 0.000 2.351 78 A HA 0.752 5.069 4.320 -0.006 0.000 0.257 78 A C 0.786 178.345 177.584 -0.042 0.000 1.087 78 A CA 0.051 52.070 52.037 -0.029 0.000 0.798 78 A CB 0.322 19.254 19.000 -0.113 0.000 1.033 78 A HN 1.606 nan 8.150 nan 0.000 0.488 79 I N -0.569 119.977 120.570 -0.040 0.000 2.488 79 I HA 0.707 4.873 4.170 -0.006 0.000 0.299 79 I C -0.809 175.351 176.117 0.071 0.000 0.984 79 I CA -0.815 60.490 61.300 0.008 0.000 1.250 79 I CB 1.532 39.458 38.000 -0.125 0.000 1.389 79 I HN 0.219 nan 8.210 nan 0.000 0.488 80 V N 6.004 126.012 119.914 0.156 0.000 2.495 80 V HA 0.548 4.664 4.120 -0.006 0.000 0.298 80 V C -0.352 175.951 176.094 0.348 0.000 1.031 80 V CA -0.433 61.968 62.300 0.168 0.000 0.871 80 V CB 1.179 33.035 31.823 0.055 0.000 0.988 80 V HN 0.762 nan 8.190 nan 0.000 0.432 81 F N 2.416 122.462 119.950 0.159 0.000 2.620 81 F HA 1.022 5.546 4.527 -0.005 0.000 0.320 81 F C -0.247 175.630 175.800 0.129 0.000 1.069 81 F CA -1.144 56.962 58.000 0.177 0.000 0.953 81 F CB 1.928 41.080 39.000 0.255 0.000 1.322 81 F HN 0.600 nan 8.300 nan 0.000 0.479 82 A N 1.347 124.229 122.820 0.104 0.000 2.414 82 A HA 0.769 5.086 4.320 -0.006 0.000 0.306 82 A C -1.300 176.260 177.584 -0.041 0.000 1.054 82 A CA -0.714 51.276 52.037 -0.078 0.000 0.724 82 A CB 1.420 20.372 19.000 -0.080 0.000 1.267 82 A HN 0.779 nan 8.150 nan 0.000 0.418 83 S N 3.126 118.795 115.700 -0.052 0.000 2.502 83 S HA 0.773 5.240 4.470 -0.006 0.000 0.304 83 S C -2.885 171.749 174.600 0.056 0.000 1.097 83 S CA -1.065 57.127 58.200 -0.015 0.000 1.045 83 S CB 1.986 65.171 63.200 -0.025 0.000 1.019 83 S HN 0.654 nan 8.310 nan 0.000 0.481 84 P HA 0.285 nan 4.420 nan 0.000 0.290 84 P C 0.028 177.457 177.300 0.214 0.000 1.275 84 P CA -0.677 62.533 63.100 0.183 0.000 0.841 84 P CB 1.182 32.996 31.700 0.190 0.000 1.042 85 W N 0.910 122.264 121.300 0.089 0.000 2.699 85 W HA 0.110 4.767 4.660 -0.006 0.000 0.267 85 W C 0.099 176.748 176.519 0.216 0.000 1.182 85 W CA 0.381 57.754 57.345 0.046 0.000 1.453 85 W CB 0.399 29.750 29.460 -0.181 0.000 1.054 85 W HN 0.319 nan 8.180 nan 0.000 0.595 86 N N -0.010 118.994 118.700 0.508 0.000 2.225 86 N HA 0.293 5.029 4.740 -0.006 0.000 0.298 86 N C -2.757 172.937 175.510 0.307 0.000 1.076 86 N CA -1.456 51.828 53.050 0.390 0.000 0.792 86 N CB 1.848 40.597 38.487 0.435 0.000 1.498 86 N HN -0.365 nan 8.380 nan 0.000 0.474 87 P HA 0.274 nan 4.420 nan 0.000 0.272 87 P C -2.481 174.835 177.300 0.027 0.000 1.240 87 P CA -0.936 62.211 63.100 0.078 0.000 0.791 87 P CB -0.270 31.336 31.700 -0.157 0.000 0.978 88 P HA -0.105 nan 4.420 nan 0.000 0.263 88 P C 0.975 178.291 177.300 0.028 0.000 1.175 88 P CA 0.741 63.826 63.100 -0.025 0.000 0.761 88 P CB -0.006 31.657 31.700 -0.061 0.000 0.794 89 S N 2.144 117.875 115.700 0.053 0.000 2.402 89 S HA -0.292 4.175 4.470 -0.006 0.000 0.233 89 S C 1.441 176.065 174.600 0.040 0.000 1.030 89 S CA 1.831 60.064 58.200 0.055 0.000 1.003 89 S CB -1.222 62.013 63.200 0.059 0.000 0.813 89 S HN 0.648 nan 8.310 nan 0.000 0.477 90 D N 1.642 122.063 120.400 0.036 0.000 2.219 90 D HA -0.127 4.509 4.640 -0.006 0.000 0.205 90 D C 1.791 178.113 176.300 0.038 0.000 0.970 90 D CA 0.977 54.998 54.000 0.036 0.000 0.851 90 D CB -0.507 40.316 40.800 0.038 0.000 0.943 90 D HN 0.497 nan 8.370 nan 0.000 0.488 91 M N 0.381 120.004 119.600 0.037 0.000 2.618 91 M HA 0.142 4.619 4.480 -0.006 0.000 0.240 91 M C -0.242 176.064 176.300 0.009 0.000 1.123 91 M CA 0.081 55.405 55.300 0.039 0.000 1.060 91 M CB 0.802 33.432 32.600 0.051 0.000 1.535 91 M HN -0.089 nan 8.290 nan 0.000 0.507 92 V N 1.820 121.739 119.914 0.009 0.000 2.483 92 V HA 0.275 4.391 4.120 -0.006 0.000 0.295 92 V C -0.118 175.988 176.094 0.021 0.000 1.035 92 V CA -0.802 61.499 62.300 0.002 0.000 0.896 92 V CB 1.745 33.581 31.823 0.021 0.000 0.986 92 V HN 0.326 nan 8.190 nan 0.000 0.447 93 E N 1.914 122.129 120.200 0.025 0.000 2.312 93 E HA 0.657 5.003 4.350 -0.006 0.000 0.267 93 E C -0.657 176.009 176.600 0.110 0.000 0.894 93 E CA -0.822 55.604 56.400 0.042 0.000 0.773 93 E CB 2.047 31.752 29.700 0.008 0.000 1.241 93 E HN 0.616 nan 8.360 nan 0.000 0.432 94 T N -0.086 114.529 114.554 0.102 0.000 2.882 94 T HA 0.575 4.921 4.350 -0.006 0.000 0.287 94 T C -0.071 174.762 174.700 0.222 0.000 1.014 94 T CA -0.589 61.593 62.100 0.136 0.000 1.049 94 T CB 0.213 69.105 68.868 0.041 0.000 1.001 94 T HN 0.556 nan 8.240 nan 0.000 0.525 95 F N -1.102 118.822 119.950 -0.042 0.000 2.745 95 F HA 0.618 5.142 4.527 -0.006 0.000 0.316 95 F C -1.088 174.666 175.800 -0.076 0.000 1.155 95 F CA -1.521 56.439 58.000 -0.067 0.000 0.937 95 F CB 1.308 40.259 39.000 -0.081 0.000 1.361 95 F HN 0.503 nan 8.300 nan 0.000 0.472 96 N N 2.143 120.762 118.700 -0.136 0.000 2.469 96 N HA 0.217 4.953 4.740 -0.006 0.000 0.239 96 N C -1.261 174.040 175.510 -0.348 0.000 1.053 96 N CA -0.280 52.619 53.050 -0.252 0.000 0.937 96 N CB 0.443 38.875 38.487 -0.091 0.000 1.163 96 N HN 0.759 nan 8.380 nan 0.000 0.509 97 R N 3.452 123.560 120.500 -0.653 0.000 2.278 97 R HA 0.184 4.521 4.340 -0.006 0.000 0.322 97 R C -0.427 175.661 176.300 -0.353 0.000 1.058 97 R CA -0.361 55.401 56.100 -0.563 0.000 0.991 97 R CB -0.197 29.516 30.300 -0.978 0.000 1.140 97 R HN 0.522 nan 8.270 nan 0.000 0.518 98 N N 3.177 121.753 118.700 -0.207 0.000 2.705 98 N HA -0.225 4.511 4.740 -0.006 0.000 0.255 98 N C 0.663 176.094 175.510 -0.131 0.000 1.008 98 N CA 1.500 54.464 53.050 -0.143 0.000 0.742 98 N CB -1.290 37.114 38.487 -0.138 0.000 0.906 98 N HN 1.048 nan 8.380 nan 0.000 0.541 99 G N -1.052 107.671 108.800 -0.129 0.000 2.299 99 G HA2 -0.324 3.632 3.960 -0.006 0.000 0.237 99 G HA3 -0.324 3.632 3.960 -0.006 0.000 0.237 99 G C -0.307 174.516 174.900 -0.128 0.000 1.027 99 G CA 0.342 45.378 45.100 -0.107 0.000 0.619 99 G HN 0.680 nan 8.290 nan 0.000 0.513 100 D N 1.660 121.955 120.400 -0.176 0.000 2.393 100 D HA 0.507 5.143 4.640 -0.006 0.000 0.232 100 D C 1.767 177.915 176.300 -0.254 0.000 1.192 100 D CA 0.596 54.487 54.000 -0.183 0.000 0.882 100 D CB 0.715 41.414 40.800 -0.169 0.000 1.038 100 D HN 0.315 nan 8.370 nan 0.000 0.499 101 T N -0.548 113.896 114.554 -0.184 0.000 3.129 101 T HA -0.043 4.303 4.350 -0.006 0.000 0.251 101 T C 1.535 176.142 174.700 -0.154 0.000 1.117 101 T CA 0.379 62.370 62.100 -0.183 0.000 1.034 101 T CB -0.164 68.637 68.868 -0.111 0.000 0.968 101 T HN 0.238 nan 8.240 nan 0.000 0.526 102 S N 0.785 116.404 115.700 -0.136 0.000 2.593 102 S HA 0.499 4.965 4.470 -0.006 0.000 0.217 102 S C 1.099 175.650 174.600 -0.083 0.000 0.966 102 S CA -0.241 57.905 58.200 -0.090 0.000 0.914 102 S CB -0.485 62.676 63.200 -0.064 0.000 0.776 102 S HN 0.722 nan 8.310 nan 0.000 0.523 103 A N 1.773 124.477 122.820 -0.195 0.000 2.511 103 A HA 0.412 4.729 4.320 -0.006 0.000 0.242 103 A C 0.170 177.784 177.584 0.051 0.000 1.069 103 A CA -0.090 51.856 52.037 -0.153 0.000 0.763 103 A CB 0.130 18.715 19.000 -0.691 0.000 1.001 103 A HN 0.578 nan 8.150 nan 0.000 0.498 104 K N 1.264 121.868 120.400 0.341 0.000 2.203 104 K HA 0.613 4.929 4.320 -0.006 0.000 0.251 104 K C -0.049 176.821 176.600 0.449 0.000 0.944 104 K CA -0.612 55.878 56.287 0.340 0.000 0.829 104 K CB 1.998 34.603 32.500 0.174 0.000 1.125 104 K HN 0.910 nan 8.250 nan 0.000 0.430 105 R N 1.020 121.659 120.500 0.231 0.000 2.817 105 R HA 0.439 4.776 4.340 -0.006 0.000 0.268 105 R C -1.481 174.706 176.300 -0.188 0.000 1.027 105 R CA -1.066 55.000 56.100 -0.057 0.000 0.928 105 R CB 0.519 30.649 30.300 -0.284 0.000 1.228 105 R HN 0.382 nan 8.270 nan 0.000 0.469 106 L N 1.702 122.658 121.223 -0.445 0.000 2.360 106 L HA 0.295 4.631 4.340 -0.006 0.000 0.276 106 L C -0.372 176.469 176.870 -0.048 0.000 1.121 106 L CA 0.176 54.792 54.840 -0.374 0.000 0.845 106 L CB 0.600 42.165 42.059 -0.824 0.000 1.143 106 L HN 0.547 nan 8.230 nan 0.000 0.452 107 K N 4.544 124.965 120.400 0.034 0.000 2.489 107 K HA -0.055 4.262 4.320 -0.006 0.000 0.278 107 K C 0.362 177.146 176.600 0.307 0.000 1.000 107 K CA 0.163 56.517 56.287 0.111 0.000 1.012 107 K CB 0.334 32.872 32.500 0.063 0.000 0.903 107 K HN 0.501 nan 8.250 nan 0.000 0.485 108 Y N 1.665 121.932 120.300 -0.056 0.000 2.256 108 Y HA -0.213 4.334 4.550 -0.006 0.000 0.288 108 Y C 1.819 177.600 175.900 -0.197 0.000 1.155 108 Y CA 1.407 59.339 58.100 -0.280 0.000 1.203 108 Y CB -0.576 37.706 38.460 -0.297 0.000 0.980 108 Y HN 0.676 nan 8.280 nan 0.000 0.530 109 N N -0.358 118.411 118.700 0.115 0.000 2.370 109 N HA -0.059 4.677 4.740 -0.006 0.000 0.198 109 N C 0.545 176.145 175.510 0.150 0.000 1.156 109 N CA 0.447 53.551 53.050 0.091 0.000 0.839 109 N CB -0.091 38.431 38.487 0.058 0.000 0.989 109 N HN 0.042 nan 8.380 nan 0.000 0.468 110 K N -0.486 120.058 120.400 0.240 0.000 2.438 110 K HA 0.140 4.457 4.320 -0.006 0.000 0.205 110 K C 0.155 177.013 176.600 0.430 0.000 1.033 110 K CA -0.352 56.098 56.287 0.272 0.000 1.089 110 K CB -0.032 32.586 32.500 0.196 0.000 0.857 110 K HN 0.077 nan 8.250 nan 0.000 0.522 111 Y N 1.449 121.886 120.300 0.228 0.000 2.181 111 Y HA -0.171 4.376 4.550 -0.006 0.000 0.288 111 Y C 2.386 178.540 175.900 0.422 0.000 1.146 111 Y CA 1.188 59.529 58.100 0.403 0.000 1.164 111 Y CB -0.586 38.080 38.460 0.342 0.000 0.982 111 Y HN 0.094 nan 8.280 nan 0.000 0.515 112 A N -0.306 122.749 122.820 0.393 0.000 1.930 112 A HA -0.040 4.277 4.320 -0.006 0.000 0.217 112 A C 2.489 180.230 177.584 0.263 0.000 1.175 112 A CA 1.628 53.817 52.037 0.253 0.000 0.627 112 A CB -1.141 17.954 19.000 0.157 0.000 0.815 112 A HN 0.366 nan 8.150 nan 0.000 0.443 113 A N -1.367 121.618 122.820 0.275 0.000 1.902 113 A HA -0.127 4.189 4.320 -0.006 0.000 0.217 113 A C 2.149 179.937 177.584 0.341 0.000 1.181 113 A CA 1.724 53.917 52.037 0.259 0.000 0.623 113 A CB -0.823 18.310 19.000 0.221 0.000 0.818 113 A HN 0.700 nan 8.150 nan 0.000 0.443 114 Y N 0.674 121.139 120.300 0.274 0.000 2.145 114 Y HA -0.078 4.469 4.550 -0.006 0.000 0.286 114 Y C 2.653 178.788 175.900 0.393 0.000 1.145 114 Y CA 1.098 59.380 58.100 0.304 0.000 1.148 114 Y CB -0.674 37.930 38.460 0.241 0.000 0.981 114 Y HN 0.299 nan 8.280 nan 0.000 0.507 115 A N -0.251 122.796 122.820 0.379 0.000 1.972 115 A HA -0.255 4.062 4.320 -0.006 0.000 0.219 115 A C 2.130 179.788 177.584 0.123 0.000 1.169 115 A CA 1.865 54.054 52.037 0.253 0.000 0.635 115 A CB -0.772 18.359 19.000 0.218 0.000 0.810 115 A HN 0.559 nan 8.150 nan 0.000 0.446 116 Q N -0.498 119.402 119.800 0.167 0.000 2.079 116 Q HA -0.193 4.143 4.340 -0.006 0.000 0.200 116 Q C 1.824 177.934 176.000 0.184 0.000 0.974 116 Q CA 2.307 58.202 55.803 0.153 0.000 0.840 116 Q CB -0.583 28.254 28.738 0.165 0.000 0.898 116 Q HN 0.860 nan 8.270 nan 0.000 0.430 117 H N -0.426 118.720 119.070 0.127 0.000 2.319 117 H HA -0.124 4.429 4.556 -0.006 0.000 0.297 117 H C 1.634 177.028 175.328 0.110 0.000 1.097 117 H CA 2.193 58.352 56.048 0.186 0.000 1.285 117 H CB -0.242 29.645 29.762 0.208 0.000 1.368 117 H HN 0.307 nan 8.280 nan 0.000 0.495 118 L N -0.054 121.075 121.223 -0.155 0.000 2.017 118 L HA -0.189 4.147 4.340 -0.006 0.000 0.208 118 L C 2.442 179.249 176.870 -0.106 0.000 1.073 118 L CA 1.218 55.915 54.840 -0.238 0.000 0.745 118 L CB -0.556 41.360 42.059 -0.238 0.000 0.894 118 L HN 0.397 nan 8.230 nan 0.000 0.432 119 N N 0.224 118.908 118.700 -0.026 0.000 2.104 119 N HA -0.199 4.537 4.740 -0.006 0.000 0.190 119 N C 1.448 176.970 175.510 0.020 0.000 1.024 119 N CA 1.555 54.608 53.050 0.005 0.000 0.853 119 N CB -0.320 38.187 38.487 0.033 0.000 1.008 119 N HN 0.317 nan 8.380 nan 0.000 0.424 120 D N -0.038 120.408 120.400 0.077 0.000 2.144 120 D HA -0.136 4.501 4.640 -0.006 0.000 0.199 120 D C 1.731 178.060 176.300 0.047 0.000 0.984 120 D CA 0.468 54.576 54.000 0.179 0.000 0.834 120 D CB -0.462 40.560 40.800 0.370 0.000 0.955 120 D HN 0.234 nan 8.370 nan 0.000 0.465 121 F N 1.332 120.966 119.950 -0.527 0.000 2.102 121 F HA -0.211 4.315 4.527 -0.003 0.000 0.298 121 F C 2.237 177.792 175.800 -0.410 0.000 1.105 121 F CA 0.989 58.370 58.000 -1.031 0.000 1.239 121 F CB -0.252 37.975 39.000 -1.289 0.000 0.991 121 F HN -0.221 nan 8.300 nan 0.000 0.474 122 V N -0.099 119.729 119.914 -0.143 0.000 2.287 122 V HA -0.367 3.750 4.120 -0.006 0.000 0.248 122 V C 2.317 178.327 176.094 -0.140 0.000 1.053 122 V CA 2.491 64.721 62.300 -0.116 0.000 1.027 122 V CB -1.237 30.564 31.823 -0.037 0.000 0.646 122 V HN 0.440 nan 8.190 nan 0.000 0.447 123 T N -0.149 114.361 114.554 -0.073 0.000 2.708 123 T HA -0.192 4.155 4.350 -0.006 0.000 0.266 123 T C 1.663 176.340 174.700 -0.038 0.000 1.037 123 T CA 1.922 64.004 62.100 -0.030 0.000 1.146 123 T CB -0.424 68.466 68.868 0.037 0.000 0.865 123 T HN 0.448 nan 8.240 nan 0.000 0.435 124 F N 1.871 121.727 119.950 -0.157 0.000 2.065 124 F HA -0.185 4.339 4.527 -0.006 0.000 0.298 124 F C 2.183 177.838 175.800 -0.241 0.000 1.112 124 F CA 1.416 59.336 58.000 -0.133 0.000 1.212 124 F CB -0.299 38.682 39.000 -0.032 0.000 0.975 124 F HN -0.003 nan 8.300 nan 0.000 0.476 125 M N 0.347 119.746 119.600 -0.336 0.000 2.117 125 M HA -0.201 4.275 4.480 -0.006 0.000 0.262 125 M C 2.234 178.367 176.300 -0.278 0.000 1.065 125 M CA 1.588 56.666 55.300 -0.369 0.000 1.114 125 M CB -1.421 30.934 32.600 -0.410 0.000 1.361 125 M HN 0.210 nan 8.290 nan 0.000 0.408 126 K N 0.495 120.769 120.400 -0.211 0.000 2.032 126 K HA -0.193 4.123 4.320 -0.006 0.000 0.209 126 K C 1.582 178.083 176.600 -0.166 0.000 1.048 126 K CA 1.510 57.708 56.287 -0.149 0.000 0.927 126 K CB -0.038 32.399 32.500 -0.105 0.000 0.712 126 K HN 0.262 nan 8.250 nan 0.000 0.441 127 N N 1.136 119.712 118.700 -0.208 0.000 2.443 127 N HA -0.109 4.627 4.740 -0.006 0.000 0.184 127 N C 0.611 175.962 175.510 -0.265 0.000 1.037 127 N CA 0.791 53.712 53.050 -0.215 0.000 0.896 127 N CB -0.138 38.218 38.487 -0.218 0.000 0.959 127 N HN 0.297 nan 8.380 nan 0.000 0.442 128 N N -0.228 118.268 118.700 -0.339 0.000 2.251 128 N HA 0.102 4.839 4.740 -0.006 0.000 0.217 128 N C 0.581 175.984 175.510 -0.178 0.000 1.124 128 N CA 0.337 53.211 53.050 -0.294 0.000 0.843 128 N CB 0.976 39.212 38.487 -0.419 0.000 1.024 128 N HN 0.218 nan 8.380 nan 0.000 0.501 129 G N 0.374 109.085 108.800 -0.148 0.000 2.141 129 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.242 129 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.242 129 G C -0.196 174.651 174.900 -0.089 0.000 0.982 129 G CA -0.088 44.952 45.100 -0.101 0.000 0.662 129 G HN 0.173 nan 8.290 nan 0.000 0.527 130 V N 1.517 121.366 119.914 -0.108 0.000 2.350 130 V HA 0.407 4.524 4.120 -0.006 0.000 0.285 130 V C -0.461 175.589 176.094 -0.073 0.000 1.014 130 V CA -1.343 60.907 62.300 -0.083 0.000 0.831 130 V CB 1.578 33.347 31.823 -0.091 0.000 1.000 130 V HN 0.295 nan 8.190 nan 0.000 0.433 131 N N 5.468 124.146 118.700 -0.036 0.000 2.439 131 N HA 0.327 5.063 4.740 -0.006 0.000 0.243 131 N C -0.262 175.263 175.510 0.025 0.000 1.088 131 N CA -0.202 52.836 53.050 -0.020 0.000 0.940 131 N CB 1.444 39.925 38.487 -0.010 0.000 1.180 131 N HN 0.578 nan 8.380 nan 0.000 0.505 132 L N 2.237 123.472 121.223 0.019 0.000 2.540 132 L HA -0.088 4.249 4.340 -0.006 0.000 0.276 132 L C 1.632 178.580 176.870 0.131 0.000 1.212 132 L CA 0.076 54.972 54.840 0.093 0.000 0.893 132 L CB 0.369 42.478 42.059 0.083 0.000 1.138 132 L HN 0.564 nan 8.230 nan 0.000 0.491 133 Y N 3.992 124.353 120.300 0.102 0.000 2.242 133 Y HA 0.041 4.587 4.550 -0.007 0.000 0.291 133 Y C 0.904 176.832 175.900 0.048 0.000 1.137 133 Y CA 1.157 59.317 58.100 0.101 0.000 1.181 133 Y CB 0.396 38.971 38.460 0.191 0.000 0.989 133 Y HN 0.665 nan 8.280 nan 0.000 0.527 134 A N -0.531 122.430 122.820 0.234 0.000 2.586 134 A HA 0.565 4.882 4.320 -0.006 0.000 0.291 134 A C -2.008 175.660 177.584 0.139 0.000 1.062 134 A CA -0.508 51.574 52.037 0.074 0.000 0.666 134 A CB 0.604 19.566 19.000 -0.062 0.000 1.281 134 A HN 0.163 nan 8.150 nan 0.000 0.421 135 I N 0.234 120.831 120.570 0.044 0.000 2.722 135 I HA 0.620 4.787 4.170 -0.006 0.000 0.295 135 I C -0.199 175.909 176.117 -0.014 0.000 1.161 135 I CA -0.294 61.031 61.300 0.042 0.000 1.032 135 I CB 2.140 40.141 38.000 0.001 0.000 1.244 135 I HN 0.723 nan 8.210 nan 0.000 0.421 136 S N 3.751 119.442 115.700 -0.014 0.000 2.617 136 S HA 0.373 4.839 4.470 -0.006 0.000 0.283 136 S C 0.836 175.351 174.600 -0.141 0.000 1.189 136 S CA -0.610 57.544 58.200 -0.076 0.000 1.036 136 S CB 1.809 64.978 63.200 -0.052 0.000 1.014 136 S HN 0.495 nan 8.310 nan 0.000 0.522 137 V N 2.305 122.090 119.914 -0.215 0.000 2.453 137 V HA 0.091 4.207 4.120 -0.006 0.000 0.247 137 V C 0.598 176.446 176.094 -0.410 0.000 1.048 137 V CA 1.473 63.562 62.300 -0.350 0.000 1.049 137 V CB -0.618 30.900 31.823 -0.509 0.000 0.672 137 V HN 0.855 nan 8.190 nan 0.000 0.457 138 Q N -0.434 119.104 119.800 -0.437 0.000 2.507 138 Q HA 0.246 4.583 4.340 -0.006 0.000 0.248 138 Q C -0.932 174.813 176.000 -0.425 0.000 0.941 138 Q CA -0.336 55.206 55.803 -0.435 0.000 1.003 138 Q CB 0.736 28.982 28.738 -0.820 0.000 1.517 138 Q HN 0.340 nan 8.270 nan 0.000 0.443 139 N N 2.765 121.166 118.700 -0.498 0.000 2.468 139 N HA 0.113 4.849 4.740 -0.006 0.000 0.265 139 N C -0.874 174.326 175.510 -0.518 0.000 1.199 139 N CA 0.480 53.126 53.050 -0.673 0.000 0.928 139 N CB 0.462 38.078 38.487 -1.452 0.000 1.059 139 N HN 0.668 nan 8.380 nan 0.000 0.467 140 E N 1.466 121.408 120.200 -0.429 0.000 2.246 140 E HA -0.190 4.157 4.350 -0.006 0.000 0.173 140 E C -1.770 174.743 176.600 -0.144 0.000 1.532 140 E CA -0.058 56.203 56.400 -0.231 0.000 0.672 140 E CB -0.564 29.071 29.700 -0.109 0.000 1.078 140 E HN 0.672 nan 8.360 nan 0.000 0.338 141 P HA -0.154 nan 4.420 nan 0.000 0.226 141 P C 0.679 178.100 177.300 0.201 0.000 1.153 141 P CA 1.334 64.462 63.100 0.047 0.000 0.777 141 P CB 0.122 31.805 31.700 -0.028 0.000 0.794 142 D N -3.041 117.487 120.400 0.212 0.000 2.368 142 D HA -0.035 4.602 4.640 -0.006 0.000 0.218 142 D C -0.236 176.286 176.300 0.370 0.000 1.112 142 D CA -0.456 53.796 54.000 0.419 0.000 0.834 142 D CB -0.740 40.312 40.800 0.420 0.000 0.953 142 D HN 0.149 nan 8.370 nan 0.000 0.505 143 Y N 0.568 120.710 120.300 -0.264 0.000 2.634 143 Y HA 0.510 5.056 4.550 -0.006 0.000 0.300 143 Y C -0.204 175.241 175.900 -0.758 0.000 0.977 143 Y CA -0.888 56.885 58.100 -0.546 0.000 1.134 143 Y CB 0.811 38.873 38.460 -0.664 0.000 1.161 143 Y HN 0.048 nan 8.280 nan 0.000 0.623 144 A N 0.678 122.362 122.820 -1.892 0.000 2.630 144 A HA 0.223 4.539 4.320 -0.006 0.000 0.290 144 A C 1.180 177.927 177.584 -1.395 0.000 1.267 144 A CA -0.157 50.985 52.037 -1.492 0.000 0.950 144 A CB -0.624 17.556 19.000 -1.368 0.000 1.144 144 A HN 0.745 nan 8.150 nan 0.000 0.527 145 H N 0.955 119.500 119.070 -0.874 0.000 2.362 145 H HA -0.149 4.403 4.556 -0.006 0.000 0.294 145 H C 0.814 175.932 175.328 -0.349 0.000 1.113 145 H CA 1.934 57.800 56.048 -0.304 0.000 1.253 145 H CB 0.254 29.828 29.762 -0.314 0.000 1.363 145 H HN 0.536 nan 8.280 nan 0.000 0.494 146 E N -1.240 118.713 120.200 -0.411 0.000 2.481 146 E HA 0.036 4.383 4.350 -0.006 0.000 0.198 146 E C 0.412 176.312 176.600 -1.168 0.000 1.027 146 E CA 0.051 55.964 56.400 -0.811 0.000 0.900 146 E CB 0.386 29.510 29.700 -0.959 0.000 0.993 146 E HN 0.446 nan 8.360 nan 0.000 0.482 147 W N 0.217 121.447 121.300 -0.117 0.000 4.303 147 W HA 0.293 4.950 4.660 -0.006 0.000 0.555 147 W C -0.146 176.317 176.519 -0.093 0.000 2.980 147 W CA -0.454 56.884 57.345 -0.011 0.000 1.067 147 W CB -0.218 29.329 29.460 0.145 0.000 2.310 147 W HN -0.472 nan 8.180 nan 0.000 0.495 148 T N 1.017 115.694 114.554 0.206 0.000 2.791 148 T HA 0.281 4.627 4.350 -0.006 0.000 0.288 148 T C -1.319 173.474 174.700 0.156 0.000 0.999 148 T CA -0.433 61.753 62.100 0.142 0.000 0.952 148 T CB 0.203 69.174 68.868 0.172 0.000 0.938 148 T HN 0.048 nan 8.240 nan 0.000 0.444 149 W N 2.440 123.850 121.300 0.182 0.000 2.261 149 W HA 0.522 5.179 4.660 -0.005 0.000 0.323 149 W C -0.763 175.861 176.519 0.174 0.000 1.243 149 W CA -0.447 57.028 57.345 0.217 0.000 1.210 149 W CB 0.685 30.295 29.460 0.251 0.000 1.149 149 W HN 0.580 nan 8.180 nan 0.000 0.562 150 W N 2.084 123.542 121.300 0.264 0.000 2.839 150 W HA 0.401 5.057 4.660 -0.007 0.000 0.334 150 W C 0.105 176.721 176.519 0.163 0.000 1.064 150 W CA -1.389 56.035 57.345 0.132 0.000 1.236 150 W CB 0.745 30.212 29.460 0.012 0.000 1.405 150 W HN 0.215 nan 8.180 nan 0.000 0.478 151 T N -0.242 114.503 114.554 0.319 0.000 2.813 151 T HA 0.224 4.571 4.350 -0.006 0.000 0.297 151 T C -1.798 173.036 174.700 0.223 0.000 1.036 151 T CA -1.161 61.078 62.100 0.231 0.000 1.044 151 T CB 1.303 70.259 68.868 0.146 0.000 0.993 151 T HN 0.100 nan 8.240 nan 0.000 0.535 152 P HA -0.101 nan 4.420 nan 0.000 0.216 152 P C 1.880 179.262 177.300 0.136 0.000 1.150 152 P CA 0.944 64.127 63.100 0.139 0.000 0.837 152 P CB 0.047 31.813 31.700 0.110 0.000 0.786 153 Q N -0.332 119.542 119.800 0.123 0.000 2.172 153 Q HA -0.143 4.194 4.340 -0.006 0.000 0.200 153 Q C 2.053 178.131 176.000 0.130 0.000 0.964 153 Q CA 1.400 57.266 55.803 0.104 0.000 0.855 153 Q CB -0.532 28.250 28.738 0.073 0.000 0.918 153 Q HN 0.453 nan 8.270 nan 0.000 0.444 154 E N 0.229 120.531 120.200 0.170 0.000 2.051 154 E HA -0.139 4.208 4.350 -0.006 0.000 0.192 154 E C 2.033 178.913 176.600 0.467 0.000 0.991 154 E CA 0.722 57.278 56.400 0.261 0.000 0.799 154 E CB -0.001 29.840 29.700 0.236 0.000 0.748 154 E HN 0.212 nan 8.360 nan 0.000 0.449 155 I N 0.911 121.724 120.570 0.404 0.000 2.163 155 I HA -0.249 3.917 4.170 -0.006 0.000 0.243 155 I C 2.530 178.795 176.117 0.247 0.000 1.085 155 I CA 0.961 62.415 61.300 0.258 0.000 1.347 155 I CB -0.886 37.155 38.000 0.069 0.000 1.044 155 I HN 0.221 nan 8.210 nan 0.000 0.408 156 L N 1.277 122.615 121.223 0.192 0.000 2.012 156 L HA -0.228 4.109 4.340 -0.006 0.000 0.210 156 L C 2.825 179.798 176.870 0.170 0.000 1.073 156 L CA 1.941 56.870 54.840 0.147 0.000 0.748 156 L CB -0.809 41.313 42.059 0.105 0.000 0.891 156 L HN 0.157 nan 8.230 nan 0.000 0.431 157 R N -1.494 119.129 120.500 0.204 0.000 2.083 157 R HA -0.256 4.081 4.340 -0.006 0.000 0.237 157 R C 2.416 178.894 176.300 0.297 0.000 1.137 157 R CA 2.091 58.303 56.100 0.187 0.000 0.951 157 R CB -0.697 29.663 30.300 0.101 0.000 0.851 157 R HN 0.435 nan 8.270 nan 0.000 0.434 158 F N 0.759 120.920 119.950 0.352 0.000 2.134 158 F HA -0.204 4.319 4.527 -0.007 0.000 0.299 158 F C 2.122 178.015 175.800 0.156 0.000 1.097 158 F CA 1.387 59.581 58.000 0.324 0.000 1.264 158 F CB -0.004 39.161 39.000 0.275 0.000 1.001 158 F HN 0.030 nan 8.300 nan 0.000 0.479 159 M N 0.066 119.820 119.600 0.256 0.000 2.117 159 M HA -0.149 4.327 4.480 -0.006 0.000 0.262 159 M C 2.225 178.531 176.300 0.010 0.000 1.065 159 M CA 1.578 56.948 55.300 0.116 0.000 1.114 159 M CB -1.248 31.420 32.600 0.113 0.000 1.361 159 M HN 0.147 nan 8.290 nan 0.000 0.408 160 R N -0.099 120.418 120.500 0.027 0.000 2.062 160 R HA -0.112 4.225 4.340 -0.006 0.000 0.231 160 R C 2.050 178.325 176.300 -0.042 0.000 1.136 160 R CA 1.409 57.507 56.100 -0.002 0.000 0.948 160 R CB -0.130 30.180 30.300 0.017 0.000 0.845 160 R HN 0.510 nan 8.270 nan 0.000 0.430 161 E N -0.812 119.354 120.200 -0.056 0.000 2.276 161 E HA 0.010 4.357 4.350 -0.006 0.000 0.193 161 E C 0.976 177.486 176.600 -0.150 0.000 0.983 161 E CA 0.700 57.056 56.400 -0.072 0.000 0.861 161 E CB 0.301 29.985 29.700 -0.026 0.000 0.817 161 E HN 0.360 nan 8.360 nan 0.000 0.485 162 N N 0.126 118.623 118.700 -0.338 0.000 2.503 162 N HA 0.104 4.841 4.740 -0.006 0.000 0.210 162 N C 1.499 176.706 175.510 -0.505 0.000 1.077 162 N CA 0.564 53.308 53.050 -0.510 0.000 0.855 162 N CB 0.317 38.246 38.487 -0.930 0.000 1.323 162 N HN -0.003 nan 8.380 nan 0.000 0.452 163 A N 0.755 123.264 122.820 -0.519 0.000 2.019 163 A HA 0.032 4.349 4.320 -0.006 0.000 0.219 163 A C 2.192 179.715 177.584 -0.102 0.000 1.164 163 A CA 1.690 53.606 52.037 -0.202 0.000 0.644 163 A CB -1.173 17.815 19.000 -0.021 0.000 0.805 163 A HN 0.352 nan 8.150 nan 0.000 0.449 164 G N -0.100 108.634 108.800 -0.109 0.000 2.471 164 G HA2 -0.121 3.835 3.960 -0.006 0.000 0.219 164 G HA3 -0.121 3.835 3.960 -0.006 0.000 0.219 164 G C 1.731 176.596 174.900 -0.058 0.000 1.125 164 G CA 1.414 46.472 45.100 -0.069 0.000 0.775 164 G HN 0.864 nan 8.290 nan 0.000 0.548 165 S N -0.327 115.332 115.700 -0.068 0.000 2.562 165 S HA 0.246 4.713 4.470 -0.006 0.000 0.221 165 S C 0.887 175.473 174.600 -0.024 0.000 0.975 165 S CA -0.461 57.715 58.200 -0.040 0.000 0.918 165 S CB -0.164 63.016 63.200 -0.033 0.000 0.772 165 S HN 0.213 nan 8.310 nan 0.000 0.531 166 I N 3.411 123.965 120.570 -0.026 0.000 2.436 166 I HA 0.133 4.299 4.170 -0.006 0.000 0.289 166 I C -0.159 175.943 176.117 -0.026 0.000 1.083 166 I CA -0.382 60.910 61.300 -0.012 0.000 1.372 166 I CB 0.325 38.328 38.000 0.004 0.000 1.408 166 I HN 0.109 nan 8.210 nan 0.000 0.516 167 N N 7.511 126.196 118.700 -0.023 0.000 3.245 167 N HA 0.479 5.215 4.740 -0.006 0.000 0.296 167 N C -0.409 175.074 175.510 -0.044 0.000 1.254 167 N CA -0.005 53.025 53.050 -0.032 0.000 1.190 167 N CB 0.596 39.069 38.487 -0.024 0.000 1.460 167 N HN 0.731 nan 8.380 nan 0.000 0.538 168 A N 0.286 123.072 122.820 -0.057 0.000 2.522 168 A HA 0.348 4.664 4.320 -0.006 0.000 0.294 168 A C -0.691 176.834 177.584 -0.097 0.000 1.001 168 A CA -0.912 51.079 52.037 -0.076 0.000 0.642 168 A CB 1.008 19.978 19.000 -0.050 0.000 1.326 168 A HN 0.333 nan 8.150 nan 0.000 0.435 169 R N -0.008 120.403 120.500 -0.147 0.000 2.640 169 R HA 0.355 4.692 4.340 -0.006 0.000 0.270 169 R C -0.646 175.573 176.300 -0.136 0.000 1.024 169 R CA 0.067 56.064 56.100 -0.172 0.000 1.085 169 R CB 0.370 30.509 30.300 -0.269 0.000 0.963 169 R HN 0.403 nan 8.270 nan 0.000 0.426 170 V N 5.421 125.257 119.914 -0.131 0.000 2.417 170 V HA 0.328 4.445 4.120 -0.006 0.000 0.291 170 V C 0.237 176.238 176.094 -0.156 0.000 1.024 170 V CA -0.597 61.640 62.300 -0.105 0.000 0.861 170 V CB 1.578 33.371 31.823 -0.049 0.000 0.985 170 V HN 0.557 nan 8.190 nan 0.000 0.436 171 I N 4.299 124.769 120.570 -0.166 0.000 2.353 171 I HA 0.789 4.955 4.170 -0.006 0.000 0.293 171 I C 0.326 176.351 176.117 -0.153 0.000 0.992 171 I CA 0.014 61.190 61.300 -0.207 0.000 1.268 171 I CB 1.585 39.453 38.000 -0.218 0.000 1.387 171 I HN 0.749 nan 8.210 nan 0.000 0.478 172 A N 7.736 130.471 122.820 -0.142 0.000 2.606 172 A HA 0.772 5.088 4.320 -0.006 0.000 0.293 172 A C -2.557 174.967 177.584 -0.099 0.000 1.082 172 A CA -0.946 51.009 52.037 -0.136 0.000 0.685 172 A CB 1.736 20.674 19.000 -0.102 0.000 1.284 172 A HN 0.481 nan 8.150 nan 0.000 0.408 173 P HA 0.183 nan 4.420 nan 0.000 0.275 173 P C -0.377 176.790 177.300 -0.221 0.000 1.310 173 P CA 0.193 63.194 63.100 -0.164 0.000 0.904 173 P CB 0.253 31.893 31.700 -0.100 0.000 1.381 174 E N -0.154 119.913 120.200 -0.222 0.000 2.252 174 E HA -0.167 4.180 4.350 -0.006 0.000 0.218 174 E C -0.130 176.212 176.600 -0.431 0.000 1.253 174 E CA 0.184 56.361 56.400 -0.372 0.000 0.705 174 E CB -2.034 27.417 29.700 -0.416 0.000 1.172 174 E HN 0.227 nan 8.360 nan 0.000 0.369 175 S N -0.175 115.383 115.700 -0.236 0.000 2.558 175 S HA 0.058 4.524 4.470 -0.006 0.000 0.291 175 S C 1.070 175.552 174.600 -0.198 0.000 1.306 175 S CA 0.360 58.480 58.200 -0.133 0.000 1.056 175 S CB 0.286 63.449 63.200 -0.062 0.000 0.836 175 S HN 0.416 nan 8.310 nan 0.000 0.504 176 F N 2.819 122.675 119.950 -0.156 0.000 2.333 176 F HA 0.081 4.605 4.527 -0.006 0.000 0.300 176 F C 1.764 177.564 175.800 0.000 0.000 1.083 176 F CA 1.275 59.232 58.000 -0.072 0.000 1.395 176 F CB -0.086 38.854 39.000 -0.100 0.000 1.056 176 F HN 0.668 nan 8.300 nan 0.000 0.529 177 Q N -1.240 118.066 119.800 -0.822 0.000 2.057 177 Q HA 0.060 4.396 4.340 -0.006 0.000 0.216 177 Q C -0.426 175.401 176.000 -0.288 0.000 0.788 177 Q CA -0.481 54.872 55.803 -0.750 0.000 1.053 177 Q CB 0.037 27.935 28.738 -1.400 0.000 1.210 177 Q HN 0.331 nan 8.270 nan 0.000 0.455 178 Y N 0.071 120.159 120.300 -0.355 0.000 3.389 178 Y HA -0.239 4.308 4.550 -0.005 0.000 0.213 178 Y C -1.491 174.247 175.900 -0.270 0.000 1.272 178 Y CA 0.250 58.189 58.100 -0.268 0.000 1.444 178 Y CB -1.388 36.938 38.460 -0.223 0.000 1.445 178 Y HN 0.212 nan 8.280 nan 0.000 0.583 179 L N 1.997 123.137 121.223 -0.139 0.000 2.433 179 L HA 0.079 4.415 4.340 -0.006 0.000 0.275 179 L C 1.512 178.283 176.870 -0.164 0.000 1.128 179 L CA 0.111 54.860 54.840 -0.152 0.000 0.875 179 L CB 0.951 42.970 42.059 -0.066 0.000 1.171 179 L HN 0.071 nan 8.230 nan 0.000 0.463 180 K N 2.365 122.597 120.400 -0.281 0.000 2.283 180 K HA -0.095 4.221 4.320 -0.006 0.000 0.202 180 K C 1.455 178.012 176.600 -0.071 0.000 1.048 180 K CA 0.681 56.768 56.287 -0.333 0.000 0.948 180 K CB -0.263 31.939 32.500 -0.497 0.000 0.742 180 K HN 0.698 nan 8.250 nan 0.000 0.458 181 N N 1.305 119.986 118.700 -0.031 0.000 2.272 181 N HA -0.178 4.558 4.740 -0.006 0.000 0.185 181 N C 1.586 177.133 175.510 0.060 0.000 1.014 181 N CA 0.904 53.972 53.050 0.031 0.000 0.870 181 N CB -0.520 37.992 38.487 0.040 0.000 0.975 181 N HN 0.106 nan 8.380 nan 0.000 0.433 182 L N 0.595 121.851 121.223 0.055 0.000 2.240 182 L HA 0.101 4.438 4.340 -0.006 0.000 0.211 182 L C 1.997 178.915 176.870 0.079 0.000 1.106 182 L CA 1.349 56.233 54.840 0.073 0.000 0.793 182 L CB -0.406 41.692 42.059 0.065 0.000 0.927 182 L HN 0.432 nan 8.230 nan 0.000 0.446 183 S N -3.624 112.138 115.700 0.104 0.000 2.539 183 S HA 0.055 4.521 4.470 -0.006 0.000 0.226 183 S C 1.518 176.231 174.600 0.189 0.000 1.054 183 S CA -0.013 58.282 58.200 0.157 0.000 0.910 183 S CB -0.268 63.080 63.200 0.247 0.000 0.818 183 S HN 0.244 nan 8.310 nan 0.000 0.490 184 D N 3.565 124.084 120.400 0.198 0.000 2.126 184 D HA -0.067 4.569 4.640 -0.006 0.000 0.190 184 D C -0.784 175.579 176.300 0.104 0.000 1.001 184 D CA 1.622 55.724 54.000 0.170 0.000 0.841 184 D CB -1.737 39.143 40.800 0.133 0.000 0.949 184 D HN 0.342 nan 8.370 nan 0.000 0.446 185 P HA -0.081 nan 4.420 nan 0.000 0.218 185 P C 1.698 179.035 177.300 0.062 0.000 1.148 185 P CA 0.842 63.983 63.100 0.069 0.000 0.822 185 P CB -0.009 31.736 31.700 0.074 0.000 0.784 186 I N -1.497 119.116 120.570 0.071 0.000 2.202 186 I HA -0.210 3.957 4.170 -0.006 0.000 0.242 186 I C 2.249 178.391 176.117 0.043 0.000 1.091 186 I CA 1.306 62.641 61.300 0.058 0.000 1.368 186 I CB -0.692 37.347 38.000 0.064 0.000 1.058 186 I HN -0.115 nan 8.210 nan 0.000 0.410 187 L N 0.546 121.799 121.223 0.050 0.000 2.131 187 L HA -0.182 4.155 4.340 -0.006 0.000 0.210 187 L C 1.814 178.680 176.870 -0.006 0.000 1.092 187 L CA 1.077 55.924 54.840 0.012 0.000 0.759 187 L CB -0.598 41.456 42.059 -0.007 0.000 0.903 187 L HN 0.346 nan 8.230 nan 0.000 0.435 188 N N -0.526 118.183 118.700 0.014 0.000 2.412 188 N HA -0.039 4.698 4.740 -0.006 0.000 0.184 188 N C -0.185 175.328 175.510 0.005 0.000 1.101 188 N CA 0.490 53.544 53.050 0.007 0.000 0.881 188 N CB 0.079 38.578 38.487 0.019 0.000 0.969 188 N HN 0.294 nan 8.380 nan 0.000 0.459 189 D N -0.225 120.180 120.400 0.009 0.000 2.453 189 D HA 0.272 4.909 4.640 -0.006 0.000 0.238 189 D C -1.865 174.435 176.300 -0.001 0.000 1.088 189 D CA -2.112 51.892 54.000 0.007 0.000 0.854 189 D CB 1.933 42.744 40.800 0.018 0.000 1.076 189 D HN -0.177 nan 8.370 nan 0.000 0.533 190 P HA -0.212 nan 4.420 nan 0.000 0.216 190 P C 1.148 178.439 177.300 -0.014 0.000 1.150 190 P CA 1.027 64.117 63.100 -0.016 0.000 0.843 190 P CB 0.252 31.941 31.700 -0.018 0.000 0.787 191 Q N -0.733 119.062 119.800 -0.009 0.000 2.016 191 Q HA -0.142 4.194 4.340 -0.006 0.000 0.200 191 Q C 2.106 178.101 176.000 -0.008 0.000 0.978 191 Q CA 1.755 57.552 55.803 -0.010 0.000 0.833 191 Q CB -0.629 28.104 28.738 -0.008 0.000 0.895 191 Q HN 0.094 nan 8.270 nan 0.000 0.427 192 A N 0.697 123.519 122.820 0.003 0.000 1.902 192 A HA -0.187 4.130 4.320 -0.006 0.000 0.217 192 A C 1.980 179.568 177.584 0.007 0.000 1.181 192 A CA 1.323 53.368 52.037 0.013 0.000 0.623 192 A CB -0.810 18.209 19.000 0.033 0.000 0.818 192 A HN 0.482 nan 8.150 nan 0.000 0.443 193 L N -0.106 121.118 121.223 0.002 0.000 2.079 193 L HA -0.101 4.235 4.340 -0.006 0.000 0.210 193 L C 2.641 179.501 176.870 -0.017 0.000 1.081 193 L CA 2.108 56.944 54.840 -0.006 0.000 0.752 193 L CB -0.829 41.219 42.059 -0.017 0.000 0.896 193 L HN 0.360 nan 8.230 nan 0.000 0.433 194 A N -0.737 122.071 122.820 -0.021 0.000 2.019 194 A HA -0.179 4.137 4.320 -0.006 0.000 0.219 194 A C 1.847 179.414 177.584 -0.030 0.000 1.164 194 A CA 1.795 53.816 52.037 -0.027 0.000 0.644 194 A CB -0.609 18.375 19.000 -0.027 0.000 0.805 194 A HN 0.619 nan 8.150 nan 0.000 0.449 195 N N -1.258 117.427 118.700 -0.025 0.000 2.336 195 N HA 0.137 4.874 4.740 -0.006 0.000 0.189 195 N C 0.204 175.698 175.510 -0.027 0.000 1.113 195 N CA 0.142 53.174 53.050 -0.030 0.000 0.858 195 N CB 0.141 38.609 38.487 -0.031 0.000 0.970 195 N HN 0.599 nan 8.380 nan 0.000 0.471 196 M N 0.706 120.291 119.600 -0.024 0.000 2.238 196 M HA 0.153 4.630 4.480 -0.006 0.000 0.350 196 M C -0.366 175.903 176.300 -0.052 0.000 1.138 196 M CA -0.130 55.150 55.300 -0.035 0.000 1.040 196 M CB 1.138 33.731 32.600 -0.012 0.000 1.639 196 M HN -0.120 nan 8.290 nan 0.000 0.451 197 D N 4.435 124.779 120.400 -0.092 0.000 2.431 197 D HA 0.284 4.920 4.640 -0.006 0.000 0.227 197 D C -0.126 176.088 176.300 -0.143 0.000 1.030 197 D CA 0.861 54.795 54.000 -0.110 0.000 0.897 197 D CB 1.020 41.733 40.800 -0.146 0.000 1.058 197 D HN 0.488 nan 8.370 nan 0.000 0.500 198 I N 1.571 122.005 120.570 -0.225 0.000 2.499 198 I HA 0.213 4.379 4.170 -0.006 0.000 0.288 198 I C -0.751 175.228 176.117 -0.230 0.000 1.048 198 I CA -0.655 60.437 61.300 -0.348 0.000 1.062 198 I CB 3.175 40.694 38.000 -0.801 0.000 1.238 198 I HN -0.217 nan 8.210 nan 0.000 0.426 199 L N 6.051 127.192 121.223 -0.137 0.000 2.278 199 L HA 0.637 4.973 4.340 -0.006 0.000 0.287 199 L C 0.353 177.141 176.870 -0.137 0.000 1.072 199 L CA 0.058 54.837 54.840 -0.103 0.000 0.819 199 L CB 0.513 42.518 42.059 -0.090 0.000 1.176 199 L HN 0.749 nan 8.230 nan 0.000 0.435 200 G N 2.273 110.995 108.800 -0.129 0.000 2.420 200 G HA2 0.584 4.541 3.960 -0.006 0.000 0.331 200 G HA3 0.584 4.541 3.960 -0.006 0.000 0.331 200 G C -1.097 173.719 174.900 -0.139 0.000 1.168 200 G CA -0.272 44.761 45.100 -0.112 0.000 0.936 200 G HN 0.493 nan 8.290 nan 0.000 0.479 201 T N -0.600 113.831 114.554 -0.206 0.000 2.843 201 T HA 0.556 4.902 4.350 -0.006 0.000 0.302 201 T C -0.961 173.600 174.700 -0.231 0.000 1.232 201 T CA -0.628 61.293 62.100 -0.298 0.000 1.009 201 T CB 1.103 69.650 68.868 -0.535 0.000 1.254 201 T HN 0.600 nan 8.240 nan 0.000 0.504 202 H N 0.973 119.817 119.070 -0.376 0.000 2.615 202 H HA 0.596 5.148 4.556 -0.006 0.000 0.346 202 H C -0.045 174.970 175.328 -0.523 0.000 1.200 202 H CA -1.089 54.685 56.048 -0.458 0.000 1.264 202 H CB 1.490 31.100 29.762 -0.254 0.000 1.699 202 H HN 0.247 nan 8.280 nan 0.000 0.567 203 L N 1.661 122.575 121.223 -0.514 0.000 3.288 203 L HA 0.180 4.517 4.340 -0.006 0.000 0.293 203 L C -0.916 175.751 176.870 -0.338 0.000 1.294 203 L CA -0.283 54.306 54.840 -0.419 0.000 1.006 203 L CB 0.089 41.873 42.059 -0.458 0.000 1.407 203 L HN 0.515 nan 8.230 nan 0.000 0.592 204 Y N 1.025 121.205 120.300 -0.200 0.000 2.697 204 Y HA 0.302 4.848 4.550 -0.006 0.000 0.349 204 Y C 1.579 177.417 175.900 -0.105 0.000 1.120 204 Y CA 0.814 58.809 58.100 -0.175 0.000 1.468 204 Y CB 0.242 38.599 38.460 -0.173 0.000 1.182 204 Y HN 0.387 nan 8.280 nan 0.000 0.525 205 G N 2.144 111.007 108.800 0.105 0.000 2.159 205 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.256 205 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.256 205 G C 0.168 175.119 174.900 0.084 0.000 0.977 205 G CA 0.117 45.277 45.100 0.101 0.000 0.652 205 G HN 0.566 nan 8.290 nan 0.000 0.531 206 T N 2.678 117.290 114.554 0.097 0.000 2.814 206 T HA 0.469 4.815 4.350 -0.006 0.000 0.297 206 T C 0.462 175.322 174.700 0.267 0.000 0.956 206 T CA -0.147 62.049 62.100 0.161 0.000 1.123 206 T CB 1.400 70.377 68.868 0.181 0.000 0.902 206 T HN 0.283 nan 8.240 nan 0.000 0.528 207 Q N 2.210 122.105 119.800 0.159 0.000 2.354 207 Q HA 0.194 4.530 4.340 -0.006 0.000 0.244 207 Q C 1.559 177.517 176.000 -0.071 0.000 0.969 207 Q CA -0.347 55.492 55.803 0.059 0.000 0.885 207 Q CB 0.773 29.526 28.738 0.024 0.000 1.241 207 Q HN 0.436 nan 8.270 nan 0.000 0.461 208 V N 1.490 121.174 119.914 -0.384 0.000 2.469 208 V HA -0.275 3.842 4.120 -0.006 0.000 0.251 208 V C 2.211 178.089 176.094 -0.361 0.000 1.064 208 V CA 2.213 63.992 62.300 -0.870 0.000 1.066 208 V CB -0.882 30.539 31.823 -0.670 0.000 0.667 208 V HN 0.891 nan 8.190 nan 0.000 0.461 209 S N -0.030 115.585 115.700 -0.143 0.000 2.419 209 S HA -0.249 4.217 4.470 -0.006 0.000 0.235 209 S C 1.648 176.260 174.600 0.020 0.000 1.019 209 S CA 1.207 59.382 58.200 -0.041 0.000 0.982 209 S CB -0.327 62.860 63.200 -0.021 0.000 0.789 209 S HN 0.635 nan 8.310 nan 0.000 0.490 210 Q N -0.500 119.348 119.800 0.081 0.000 2.280 210 Q HA 0.313 4.649 4.340 -0.006 0.000 0.201 210 Q C 0.769 176.930 176.000 0.268 0.000 0.890 210 Q CA 0.002 55.867 55.803 0.103 0.000 0.947 210 Q CB -0.338 28.438 28.738 0.063 0.000 1.081 210 Q HN 0.558 nan 8.270 nan 0.000 0.502 211 F N 1.292 121.280 119.950 0.064 0.000 2.206 211 F HA 0.060 4.584 4.527 -0.005 0.000 0.298 211 F C -1.053 174.823 175.800 0.128 0.000 1.090 211 F CA -0.721 57.391 58.000 0.187 0.000 1.323 211 F CB -1.726 37.359 39.000 0.141 0.000 1.028 211 F HN -0.002 nan 8.300 nan 0.000 0.492 212 P HA -0.043 nan 4.420 nan 0.000 0.272 212 P C -1.001 176.360 177.300 0.100 0.000 1.230 212 P CA 0.384 63.563 63.100 0.131 0.000 0.788 212 P CB 0.353 32.110 31.700 0.095 0.000 0.949 213 Y N 3.008 123.290 120.300 -0.030 0.000 2.541 213 Y HA 0.303 4.850 4.550 -0.006 0.000 0.350 213 Y C -2.188 173.732 175.900 0.033 0.000 1.075 213 Y CA -3.177 54.886 58.100 -0.061 0.000 1.302 213 Y CB 0.427 38.838 38.460 -0.082 0.000 1.094 213 Y HN 0.303 nan 8.280 nan 0.000 0.579 214 P HA -0.220 nan 4.420 nan 0.000 0.216 214 P C 1.825 179.121 177.300 -0.008 0.000 1.153 214 P CA 1.266 64.420 63.100 0.090 0.000 0.858 214 P CB 0.448 32.195 31.700 0.078 0.000 0.789 215 L N -1.883 119.317 121.223 -0.038 0.000 2.083 215 L HA -0.124 4.213 4.340 -0.006 0.000 0.209 215 L C 2.203 178.868 176.870 -0.341 0.000 1.083 215 L CA 1.632 56.369 54.840 -0.172 0.000 0.752 215 L CB -1.253 40.752 42.059 -0.090 0.000 0.899 215 L HN -0.133 nan 8.230 nan 0.000 0.433 216 F N -0.002 119.482 119.950 -0.777 0.000 2.146 216 F HA -0.185 4.339 4.527 -0.006 0.000 0.298 216 F C 2.278 177.923 175.800 -0.259 0.000 1.096 216 F CA 1.469 59.133 58.000 -0.561 0.000 1.275 216 F CB -0.193 38.447 39.000 -0.599 0.000 1.008 216 F HN -0.035 nan 8.300 nan 0.000 0.480 217 K N 0.299 120.610 120.400 -0.149 0.000 2.103 217 K HA -0.244 4.072 4.320 -0.006 0.000 0.207 217 K C 2.110 178.585 176.600 -0.209 0.000 1.048 217 K CA 1.582 57.777 56.287 -0.154 0.000 0.930 217 K CB -0.737 31.742 32.500 -0.035 0.000 0.716 217 K HN 0.479 nan 8.250 nan 0.000 0.444 218 Q N 0.848 120.539 119.800 -0.182 0.000 2.049 218 Q HA -0.085 4.252 4.340 -0.006 0.000 0.198 218 Q C 1.145 177.031 176.000 -0.190 0.000 0.971 218 Q CA 1.356 57.070 55.803 -0.148 0.000 0.833 218 Q CB 0.287 28.963 28.738 -0.103 0.000 0.896 218 Q HN 0.160 nan 8.270 nan 0.000 0.434 219 K N -1.340 118.910 120.400 -0.250 0.000 2.358 219 K HA 0.170 4.486 4.320 -0.006 0.000 0.200 219 K C 1.057 177.462 176.600 -0.325 0.000 1.030 219 K CA 0.406 56.555 56.287 -0.231 0.000 1.097 219 K CB 1.122 33.525 32.500 -0.163 0.000 0.862 219 K HN 0.156 nan 8.250 nan 0.000 0.534 220 G N 1.185 109.636 108.800 -0.580 0.000 3.284 220 G HA2 0.194 4.150 3.960 -0.006 0.000 0.236 220 G HA3 0.194 4.150 3.960 -0.006 0.000 0.236 220 G C 0.399 174.930 174.900 -0.615 0.000 1.158 220 G CA -0.231 44.342 45.100 -0.879 0.000 0.774 220 G HN 0.201 nan 8.290 nan 0.000 0.545 221 A N -0.126 122.471 122.820 -0.372 0.000 2.584 221 A HA 0.449 4.765 4.320 -0.006 0.000 0.239 221 A C 1.792 179.288 177.584 -0.147 0.000 1.043 221 A CA 1.071 52.977 52.037 -0.219 0.000 0.756 221 A CB -0.272 18.639 19.000 -0.149 0.000 0.963 221 A HN 1.680 nan 8.150 nan 0.000 0.511 222 G N 1.512 110.260 108.800 -0.088 0.000 2.184 222 G HA2 -0.220 3.737 3.960 -0.006 0.000 0.264 222 G HA3 -0.220 3.737 3.960 -0.006 0.000 0.264 222 G C 0.212 175.105 174.900 -0.012 0.000 0.975 222 G CA 0.770 45.847 45.100 -0.038 0.000 0.642 222 G HN 0.792 nan 8.290 nan 0.000 0.536 223 K N 0.786 121.182 120.400 -0.007 0.000 2.123 223 K HA 0.577 4.893 4.320 -0.006 0.000 0.259 223 K C -0.412 176.320 176.600 0.220 0.000 0.960 223 K CA -0.859 55.481 56.287 0.088 0.000 0.872 223 K CB 1.318 33.900 32.500 0.137 0.000 1.079 223 K HN 0.112 nan 8.250 nan 0.000 0.440 224 D N 0.691 121.185 120.400 0.156 0.000 2.312 224 D HA 0.340 4.976 4.640 -0.006 0.000 0.248 224 D C -0.814 175.580 176.300 0.156 0.000 1.086 224 D CA -0.333 53.782 54.000 0.192 0.000 0.948 224 D CB 0.689 41.553 40.800 0.107 0.000 1.162 224 D HN 0.086 nan 8.370 nan 0.000 0.446 225 L N 2.502 123.850 121.223 0.209 0.000 2.406 225 L HA 0.473 4.809 4.340 -0.006 0.000 0.270 225 L C -2.041 175.075 176.870 0.410 0.000 0.982 225 L CA -0.495 54.355 54.840 0.016 0.000 0.843 225 L CB 0.803 42.636 42.059 -0.375 0.000 1.225 225 L HN 0.295 nan 8.230 nan 0.000 0.412 226 W N 5.694 126.971 121.300 -0.039 0.000 2.736 226 W HA 0.560 5.216 4.660 -0.007 0.000 0.335 226 W C -0.327 176.017 176.519 -0.292 0.000 1.059 226 W CA -1.123 56.148 57.345 -0.123 0.000 1.226 226 W CB 1.842 31.130 29.460 -0.286 0.000 1.416 226 W HN 0.231 nan 8.180 nan 0.000 0.505 227 M N 3.638 122.979 119.600 -0.430 0.000 2.080 227 M HA 0.141 4.618 4.480 -0.006 0.000 0.350 227 M C 0.923 176.931 176.300 -0.487 0.000 1.143 227 M CA -0.013 54.772 55.300 -0.858 0.000 1.064 227 M CB 0.404 32.133 32.600 -1.451 0.000 1.429 227 M HN 0.656 nan 8.290 nan 0.000 0.418 228 T N 0.708 115.126 114.554 -0.227 0.000 3.081 228 T HA 0.264 4.611 4.350 -0.006 0.000 0.250 228 T C 0.399 175.041 174.700 -0.096 0.000 1.100 228 T CA 0.071 62.198 62.100 0.045 0.000 1.038 228 T CB 0.494 69.540 68.868 0.296 0.000 0.962 228 T HN 0.709 nan 8.240 nan 0.000 0.516 229 E N -0.371 119.537 120.200 -0.486 0.000 2.481 229 E HA 0.523 4.869 4.350 -0.006 0.000 0.301 229 E C -2.277 173.806 176.600 -0.862 0.000 0.948 229 E CA -0.547 55.453 56.400 -0.667 0.000 0.804 229 E CB 2.476 31.564 29.700 -1.020 0.000 1.265 229 E HN 0.059 nan 8.360 nan 0.000 0.406 230 V N 3.923 123.374 119.914 -0.772 0.000 3.264 230 V HA 0.590 4.707 4.120 -0.006 0.000 0.294 230 V C -2.042 173.503 176.094 -0.915 0.000 1.429 230 V CA -0.620 61.039 62.300 -1.069 0.000 1.053 230 V CB 2.100 33.335 31.823 -0.981 0.000 1.128 230 V HN 0.640 nan 8.190 nan 0.000 0.452 231 Y N 2.515 122.367 120.300 -0.747 0.000 2.536 231 Y HA 0.917 5.463 4.550 -0.006 0.000 0.347 231 Y C -1.215 174.442 175.900 -0.405 0.000 1.000 231 Y CA -1.998 55.456 58.100 -1.077 0.000 1.051 231 Y CB 1.505 39.659 38.460 -0.510 0.000 1.259 231 Y HN 0.739 nan 8.280 nan 0.000 0.468 232 Y N 2.726 122.971 120.300 -0.092 0.000 2.465 232 Y HA 0.371 4.918 4.550 -0.006 0.000 0.323 232 Y C -2.636 173.436 175.900 0.287 0.000 1.191 232 Y CA -1.900 56.202 58.100 0.003 0.000 1.082 232 Y CB 2.764 40.956 38.460 -0.447 0.000 1.334 232 Y HN 0.487 nan 8.280 nan 0.000 0.449 233 P HA 0.140 nan 4.420 nan 0.000 0.255 233 P C -1.267 175.848 177.300 -0.308 0.000 1.248 233 P CA 0.776 63.387 63.100 -0.816 0.000 0.807 233 P CB 0.363 31.715 31.700 -0.580 0.000 1.150 234 N N -1.867 116.836 118.700 0.005 0.000 3.355 234 N HA 0.124 4.861 4.740 -0.006 0.000 0.238 234 N C -0.546 174.926 175.510 -0.063 0.000 1.466 234 N CA -0.637 52.439 53.050 0.043 0.000 0.882 234 N CB -0.205 38.261 38.487 -0.035 0.000 1.406 234 N HN -0.242 nan 8.380 nan 0.000 0.500 235 S N -2.029 113.425 115.700 -0.410 0.000 2.562 235 S HA 0.275 4.742 4.470 -0.006 0.000 0.246 235 S C -0.821 173.441 174.600 -0.563 0.000 1.056 235 S CA -0.665 56.883 58.200 -1.087 0.000 1.042 235 S CB -0.801 61.246 63.200 -1.922 0.000 0.822 235 S HN 0.501 nan 8.310 nan 0.000 0.465 236 D N 3.370 123.658 120.400 -0.188 0.000 2.488 236 D HA 0.092 4.728 4.640 -0.006 0.000 0.238 236 D C 0.190 176.510 176.300 0.034 0.000 1.138 236 D CA 0.834 54.799 54.000 -0.057 0.000 0.873 236 D CB 0.555 41.355 40.800 -0.001 0.000 1.183 236 D HN 0.193 nan 8.370 nan 0.000 0.458 237 T N 2.951 117.532 114.554 0.044 0.000 2.905 237 T HA -0.076 4.271 4.350 -0.006 0.000 0.299 237 T C 1.058 175.823 174.700 0.108 0.000 1.024 237 T CA 0.206 62.368 62.100 0.103 0.000 1.151 237 T CB -0.044 68.865 68.868 0.068 0.000 0.987 237 T HN 0.502 nan 8.240 nan 0.000 0.535 238 N N 1.455 120.236 118.700 0.134 0.000 2.725 238 N HA -0.217 4.520 4.740 -0.006 0.000 0.249 238 N C 1.094 176.671 175.510 0.111 0.000 1.103 238 N CA 0.998 54.111 53.050 0.106 0.000 0.707 238 N CB -1.114 37.417 38.487 0.074 0.000 1.043 238 N HN 0.693 nan 8.380 nan 0.000 0.553 239 S N -2.562 113.226 115.700 0.145 0.000 2.548 239 S HA 0.336 4.802 4.470 -0.006 0.000 0.215 239 S C 1.941 176.632 174.600 0.150 0.000 0.976 239 S CA 0.343 58.625 58.200 0.137 0.000 0.908 239 S CB 0.204 63.487 63.200 0.139 0.000 0.781 239 S HN 0.512 nan 8.310 nan 0.000 0.519 240 A N 1.875 124.786 122.820 0.151 0.000 2.070 240 A HA -0.042 4.275 4.320 -0.006 0.000 0.220 240 A C 1.578 179.245 177.584 0.138 0.000 1.159 240 A CA 1.481 53.597 52.037 0.132 0.000 0.656 240 A CB -0.399 18.645 19.000 0.074 0.000 0.800 240 A HN 0.452 nan 8.150 nan 0.000 0.453 241 D N -0.789 119.697 120.400 0.143 0.000 2.369 241 D HA 0.106 4.742 4.640 -0.006 0.000 0.211 241 D C 0.250 176.684 176.300 0.224 0.000 1.077 241 D CA -0.011 54.097 54.000 0.181 0.000 0.842 241 D CB 0.050 40.931 40.800 0.134 0.000 0.947 241 D HN 0.370 nan 8.370 nan 0.000 0.509 242 R N 0.490 121.103 120.500 0.188 0.000 2.489 242 R HA 0.116 4.452 4.340 -0.006 0.000 0.287 242 R C -0.156 176.291 176.300 0.245 0.000 1.053 242 R CA 0.192 56.401 56.100 0.182 0.000 1.036 242 R CB 1.007 31.375 30.300 0.114 0.000 0.966 242 R HN 0.109 nan 8.270 nan 0.000 0.432 243 W N 5.297 126.631 121.300 0.057 0.000 2.785 243 W HA 0.285 4.942 4.660 -0.006 0.000 0.333 243 W C -1.856 174.692 176.519 0.049 0.000 1.062 243 W CA -2.099 55.280 57.345 0.056 0.000 1.233 243 W CB 1.899 31.389 29.460 0.049 0.000 1.413 243 W HN 0.529 nan 8.180 nan 0.000 0.489 244 P HA 0.006 nan 4.420 nan 0.000 0.257 244 P C 0.871 177.823 177.300 -0.580 0.000 1.281 244 P CA 0.465 63.068 63.100 -0.827 0.000 0.826 244 P CB 0.153 31.601 31.700 -0.420 0.000 1.237 245 E N 1.478 121.524 120.200 -0.257 0.000 2.136 245 E HA -0.249 4.097 4.350 -0.006 0.000 0.202 245 E C 1.742 178.236 176.600 -0.175 0.000 1.019 245 E CA 1.583 57.893 56.400 -0.149 0.000 0.819 245 E CB -0.278 29.400 29.700 -0.037 0.000 0.739 245 E HN 0.282 nan 8.360 nan 0.000 0.458 246 A N 0.513 123.183 122.820 -0.250 0.000 2.067 246 A HA -0.089 4.228 4.320 -0.006 0.000 0.219 246 A C 2.093 179.551 177.584 -0.212 0.000 1.158 246 A CA 0.728 52.687 52.037 -0.130 0.000 0.661 246 A CB -0.425 18.599 19.000 0.041 0.000 0.801 246 A HN 0.310 nan 8.150 nan 0.000 0.452 247 L N -0.489 120.443 121.223 -0.484 0.000 2.275 247 L HA -0.170 4.166 4.340 -0.006 0.000 0.215 247 L C 1.586 178.426 176.870 -0.051 0.000 1.119 247 L CA 0.853 55.524 54.840 -0.282 0.000 0.790 247 L CB -0.548 41.299 42.059 -0.353 0.000 0.919 247 L HN 0.240 nan 8.230 nan 0.000 0.443 248 D N -0.289 120.109 120.400 -0.005 0.000 2.228 248 D HA -0.163 4.473 4.640 -0.006 0.000 0.203 248 D C 2.261 178.750 176.300 0.316 0.000 0.988 248 D CA 1.026 55.127 54.000 0.168 0.000 0.864 248 D CB -0.116 40.778 40.800 0.156 0.000 0.928 248 D HN 0.127 nan 8.370 nan 0.000 0.469 249 V N 0.963 121.039 119.914 0.271 0.000 2.307 249 V HA -0.221 3.896 4.120 -0.006 0.000 0.245 249 V C 2.572 178.804 176.094 0.230 0.000 1.045 249 V CA 1.931 64.438 62.300 0.345 0.000 1.024 249 V CB -0.728 31.265 31.823 0.284 0.000 0.651 249 V HN 0.287 nan 8.190 nan 0.000 0.449 250 S N -0.273 115.544 115.700 0.195 0.000 2.402 250 S HA -0.309 4.158 4.470 -0.006 0.000 0.229 250 S C 1.982 176.718 174.600 0.227 0.000 1.021 250 S CA 1.725 60.089 58.200 0.273 0.000 0.974 250 S CB -0.497 62.882 63.200 0.298 0.000 0.800 250 S HN 0.672 nan 8.310 nan 0.000 0.484 251 Q N 0.496 120.368 119.800 0.120 0.000 2.119 251 Q HA -0.213 4.124 4.340 -0.006 0.000 0.201 251 Q C 2.242 178.269 176.000 0.045 0.000 0.972 251 Q CA 1.329 57.123 55.803 -0.014 0.000 0.847 251 Q CB -0.343 28.281 28.738 -0.190 0.000 0.903 251 Q HN 0.827 nan 8.270 nan 0.000 0.433 252 H N 0.096 119.144 119.070 -0.037 0.000 2.353 252 H HA -0.101 4.452 4.556 -0.006 0.000 0.300 252 H C 2.069 177.353 175.328 -0.074 0.000 1.090 252 H CA 1.629 57.610 56.048 -0.111 0.000 1.327 252 H CB 0.089 29.704 29.762 -0.245 0.000 1.383 252 H HN 0.296 nan 8.280 nan 0.000 0.508 253 I N -0.065 120.349 120.570 -0.259 0.000 2.179 253 I HA -0.305 3.862 4.170 -0.006 0.000 0.242 253 I C 2.662 178.555 176.117 -0.374 0.000 1.088 253 I CA 1.564 62.440 61.300 -0.706 0.000 1.357 253 I CB -0.537 36.729 38.000 -1.224 0.000 1.051 253 I HN 0.335 nan 8.210 nan 0.000 0.409 254 H N 1.628 120.592 119.070 -0.176 0.000 2.289 254 H HA -0.236 4.317 4.556 -0.006 0.000 0.294 254 H C 2.105 177.484 175.328 0.084 0.000 1.095 254 H CA 2.366 58.483 56.048 0.115 0.000 1.256 254 H CB -0.069 29.824 29.762 0.219 0.000 1.359 254 H HN 0.222 nan 8.280 nan 0.000 0.487 255 N N 0.235 118.978 118.700 0.072 0.000 2.166 255 N HA -0.118 4.619 4.740 -0.006 0.000 0.186 255 N C 2.050 177.718 175.510 0.263 0.000 1.019 255 N CA 1.206 54.292 53.050 0.061 0.000 0.856 255 N CB -0.634 37.825 38.487 -0.048 0.000 0.993 255 N HN 0.576 nan 8.380 nan 0.000 0.426 256 A N 1.472 124.433 122.820 0.235 0.000 1.908 256 A HA -0.123 4.194 4.320 -0.006 0.000 0.218 256 A C 2.235 179.997 177.584 0.298 0.000 1.181 256 A CA 1.331 53.541 52.037 0.287 0.000 0.627 256 A CB -0.337 18.725 19.000 0.104 0.000 0.818 256 A HN 0.121 nan 8.150 nan 0.000 0.445 257 M N -0.681 119.004 119.600 0.143 0.000 2.132 257 M HA -0.074 4.403 4.480 -0.006 0.000 0.263 257 M C 2.132 178.487 176.300 0.092 0.000 1.065 257 M CA 1.378 56.774 55.300 0.161 0.000 1.122 257 M CB -1.163 31.589 32.600 0.252 0.000 1.365 257 M HN 0.266 nan 8.290 nan 0.000 0.411 258 V N -0.270 119.638 119.914 -0.011 0.000 2.436 258 V HA -0.082 4.035 4.120 -0.006 0.000 0.240 258 V C 2.282 178.388 176.094 0.019 0.000 1.040 258 V CA 1.095 63.363 62.300 -0.053 0.000 1.052 258 V CB -0.434 31.252 31.823 -0.229 0.000 0.707 258 V HN 0.326 nan 8.190 nan 0.000 0.469 259 E N 0.914 121.156 120.200 0.069 0.000 2.170 259 E HA -0.015 4.331 4.350 -0.006 0.000 0.191 259 E C 2.125 178.832 176.600 0.179 0.000 0.981 259 E CA 1.292 57.765 56.400 0.122 0.000 0.830 259 E CB -0.222 29.535 29.700 0.096 0.000 0.775 259 E HN 0.586 nan 8.360 nan 0.000 0.470 260 G N 0.785 109.710 108.800 0.208 0.000 2.796 260 G HA2 -0.085 3.871 3.960 -0.006 0.000 0.210 260 G HA3 -0.085 3.871 3.960 -0.006 0.000 0.210 260 G C 0.060 174.723 174.900 -0.395 0.000 1.146 260 G CA -0.072 44.989 45.100 -0.066 0.000 0.779 260 G HN -0.006 nan 8.290 nan 0.000 0.535 261 D N -0.430 119.891 120.400 -0.131 0.000 2.751 261 D HA -0.153 4.484 4.640 -0.006 0.000 0.233 261 D C -0.295 175.899 176.300 -0.177 0.000 1.149 261 D CA 0.728 54.670 54.000 -0.095 0.000 0.682 261 D CB -1.420 39.353 40.800 -0.044 0.000 1.068 261 D HN 0.273 nan 8.370 nan 0.000 0.429 262 F N 0.405 120.340 119.950 -0.024 0.000 2.471 262 F HA 0.098 4.622 4.527 -0.006 0.000 0.353 262 F C 2.170 177.910 175.800 -0.099 0.000 1.113 262 F CA 0.232 58.175 58.000 -0.095 0.000 1.262 262 F CB 0.543 39.437 39.000 -0.177 0.000 1.146 262 F HN -0.130 nan 8.300 nan 0.000 0.578 263 Q N 1.697 121.544 119.800 0.078 0.000 2.384 263 Q HA 0.407 4.744 4.340 -0.006 0.000 0.207 263 Q C -0.130 175.593 176.000 -0.462 0.000 0.904 263 Q CA 0.130 55.876 55.803 -0.096 0.000 0.933 263 Q CB 0.607 29.369 28.738 0.041 0.000 1.077 263 Q HN 0.616 nan 8.270 nan 0.000 0.522 264 A N 0.435 122.922 122.820 -0.555 0.000 2.549 264 A HA 0.605 4.922 4.320 -0.006 0.000 0.297 264 A C -2.206 175.062 177.584 -0.527 0.000 1.061 264 A CA -0.502 51.026 52.037 -0.847 0.000 0.690 264 A CB 1.110 19.228 19.000 -1.469 0.000 1.287 264 A HN 0.222 nan 8.150 nan 0.000 0.402 265 Y N 1.623 121.544 120.300 -0.632 0.000 2.329 265 Y HA 0.579 5.125 4.550 -0.006 0.000 0.328 265 Y C -1.425 174.333 175.900 -0.236 0.000 0.992 265 Y CA -0.579 57.297 58.100 -0.373 0.000 1.151 265 Y CB 1.929 40.272 38.460 -0.194 0.000 1.150 265 Y HN 0.537 nan 8.280 nan 0.000 0.450 266 V N 6.764 126.471 119.914 -0.345 0.000 2.409 266 V HA 0.136 4.253 4.120 -0.006 0.000 0.290 266 V C -0.303 175.725 176.094 -0.110 0.000 1.017 266 V CA -1.019 61.206 62.300 -0.124 0.000 0.841 266 V CB 1.131 32.964 31.823 0.017 0.000 1.003 266 V HN 0.836 nan 8.190 nan 0.000 0.426 267 W N 4.515 125.758 121.300 -0.095 0.000 2.089 267 W HA 0.107 4.763 4.660 -0.007 0.000 0.355 267 W C 0.802 177.427 176.519 0.176 0.000 1.305 267 W CA -0.094 57.288 57.345 0.062 0.000 1.281 267 W CB 0.730 30.282 29.460 0.153 0.000 1.183 267 W HN 0.728 nan 8.180 nan 0.000 0.604 268 W N 2.492 123.642 121.300 -0.249 0.000 1.600 268 W HA -0.052 4.606 4.660 -0.004 0.000 0.520 268 W C -0.219 176.481 176.519 0.301 0.000 1.995 268 W CA -0.302 57.008 57.345 -0.057 0.000 2.200 268 W CB -0.596 28.793 29.460 -0.119 0.000 2.255 268 W HN 0.115 nan 8.180 nan 0.000 0.853 269 Y N 1.924 122.019 120.300 -0.342 0.000 2.881 269 Y HA -0.142 4.405 4.550 -0.005 0.000 0.335 269 Y C 1.323 177.267 175.900 0.073 0.000 1.263 269 Y CA 0.535 58.453 58.100 -0.303 0.000 1.572 269 Y CB -0.403 37.788 38.460 -0.448 0.000 1.237 269 Y HN 0.132 nan 8.280 nan 0.000 0.568 270 I N 1.472 122.163 120.570 0.202 0.000 2.179 270 I HA -0.188 3.979 4.170 -0.006 0.000 0.242 270 I C 1.457 177.572 176.117 -0.003 0.000 1.088 270 I CA 1.230 62.618 61.300 0.147 0.000 1.357 270 I CB -0.056 38.012 38.000 0.114 0.000 1.051 270 I HN 0.420 nan 8.210 nan 0.000 0.409 271 R N 1.444 121.914 120.500 -0.051 0.000 2.246 271 R HA 0.529 4.865 4.340 -0.006 0.000 0.332 271 R C -0.984 175.240 176.300 -0.127 0.000 0.974 271 R CA -0.376 55.657 56.100 -0.112 0.000 0.837 271 R CB 0.891 31.115 30.300 -0.127 0.000 1.145 271 R HN 0.042 nan 8.270 nan 0.000 0.467 272 R N 0.371 120.779 120.500 -0.153 0.000 2.765 272 R HA 0.033 4.370 4.340 -0.006 0.000 0.277 272 R C 0.377 176.567 176.300 -0.183 0.000 1.028 272 R CA -0.035 55.944 56.100 -0.202 0.000 0.860 272 R CB 1.096 31.169 30.300 -0.378 0.000 1.270 272 R HN 0.605 nan 8.270 nan 0.000 0.484 273 S N 0.264 115.921 115.700 -0.072 0.000 2.507 273 S HA -0.124 4.343 4.470 -0.006 0.000 0.235 273 S C 1.094 175.760 174.600 0.110 0.000 0.988 273 S CA 1.390 59.612 58.200 0.038 0.000 0.944 273 S CB -0.308 62.955 63.200 0.105 0.000 0.762 273 S HN 0.666 nan 8.310 nan 0.000 0.526 274 Y N -0.502 119.871 120.300 0.122 0.000 2.531 274 Y HA 0.730 5.277 4.550 -0.005 0.000 0.249 274 Y C 0.823 176.877 175.900 0.257 0.000 1.168 274 Y CA -1.123 57.075 58.100 0.164 0.000 1.226 274 Y CB -0.465 38.079 38.460 0.140 0.000 1.177 274 Y HN 0.197 nan 8.280 nan 0.000 0.527 275 G N 1.391 110.113 108.800 -0.129 0.000 2.557 275 G HA2 0.366 4.322 3.960 -0.006 0.000 0.302 275 G HA3 0.366 4.322 3.960 -0.006 0.000 0.302 275 G C -1.782 172.943 174.900 -0.292 0.000 1.311 275 G CA -1.781 43.237 45.100 -0.136 0.000 1.030 275 G HN -0.048 nan 8.290 nan 0.000 0.509 276 P HA -0.024 nan 4.420 nan 0.000 0.223 276 P C 0.536 177.653 177.300 -0.305 0.000 1.151 276 P CA 1.090 63.962 63.100 -0.379 0.000 0.787 276 P CB 0.332 31.864 31.700 -0.279 0.000 0.788 277 M N -0.351 119.099 119.600 -0.249 0.000 2.253 277 M HA 0.315 4.791 4.480 -0.006 0.000 0.314 277 M C -0.467 175.735 176.300 -0.163 0.000 1.019 277 M CA -0.786 54.376 55.300 -0.230 0.000 0.932 277 M CB 2.278 34.731 32.600 -0.244 0.000 1.606 277 M HN -0.327 nan 8.290 nan 0.000 0.430 278 K N 2.023 122.345 120.400 -0.131 0.000 2.120 278 K HA 0.146 4.462 4.320 -0.006 0.000 0.245 278 K C 0.602 177.151 176.600 -0.084 0.000 1.024 278 K CA -0.614 55.622 56.287 -0.085 0.000 0.906 278 K CB 0.614 33.083 32.500 -0.053 0.000 1.051 278 K HN 0.627 nan 8.250 nan 0.000 0.491 279 E N 1.379 121.542 120.200 -0.061 0.000 2.338 279 E HA -0.155 4.191 4.350 -0.006 0.000 0.197 279 E C 0.796 177.363 176.600 -0.055 0.000 1.007 279 E CA 1.051 57.415 56.400 -0.059 0.000 0.849 279 E CB -0.090 29.587 29.700 -0.040 0.000 0.774 279 E HN 0.562 nan 8.360 nan 0.000 0.506 280 D N -0.768 119.602 120.400 -0.050 0.000 2.319 280 D HA 0.049 4.686 4.640 -0.006 0.000 0.230 280 D C 1.276 177.539 176.300 -0.062 0.000 1.094 280 D CA 0.612 54.584 54.000 -0.046 0.000 0.856 280 D CB -0.032 40.748 40.800 -0.032 0.000 0.915 280 D HN 0.127 nan 8.370 nan 0.000 0.517 281 G N 0.164 108.914 108.800 -0.084 0.000 2.184 281 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.264 281 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.264 281 G C 0.529 175.352 174.900 -0.128 0.000 0.975 281 G CA 0.744 45.778 45.100 -0.109 0.000 0.642 281 G HN 0.818 nan 8.290 nan 0.000 0.536 282 T N -0.853 113.637 114.554 -0.107 0.000 2.899 282 T HA 0.699 5.046 4.350 -0.006 0.000 0.284 282 T C 0.681 175.281 174.700 -0.167 0.000 1.004 282 T CA -0.748 61.285 62.100 -0.111 0.000 1.043 282 T CB 1.858 70.695 68.868 -0.052 0.000 1.013 282 T HN 0.465 nan 8.240 nan 0.000 0.518 283 I N 2.963 123.394 120.570 -0.232 0.000 2.496 283 I HA 0.214 4.381 4.170 -0.006 0.000 0.285 283 I C 1.278 177.224 176.117 -0.286 0.000 1.080 283 I CA -0.394 60.650 61.300 -0.426 0.000 1.404 283 I CB 0.935 38.432 38.000 -0.839 0.000 1.403 283 I HN 0.906 nan 8.210 nan 0.000 0.539 284 S N 6.118 121.675 115.700 -0.238 0.000 2.707 284 S HA 0.344 4.811 4.470 -0.006 0.000 0.276 284 S C 0.985 175.635 174.600 0.083 0.000 1.179 284 S CA -0.817 57.360 58.200 -0.039 0.000 0.992 284 S CB 1.517 64.693 63.200 -0.040 0.000 1.030 284 S HN 0.474 nan 8.310 nan 0.000 0.554 285 K N 0.937 121.484 120.400 0.244 0.000 2.103 285 K HA -0.055 4.261 4.320 -0.006 0.000 0.207 285 K C 2.203 178.996 176.600 0.322 0.000 1.048 285 K CA 1.324 57.861 56.287 0.417 0.000 0.930 285 K CB -0.468 32.345 32.500 0.522 0.000 0.716 285 K HN 0.620 nan 8.250 nan 0.000 0.444 286 R N -0.294 120.295 120.500 0.149 0.000 2.081 286 R HA -0.082 4.254 4.340 -0.006 0.000 0.235 286 R C 2.496 178.767 176.300 -0.048 0.000 1.131 286 R CA 1.297 57.422 56.100 0.041 0.000 0.960 286 R CB -0.616 29.649 30.300 -0.058 0.000 0.856 286 R HN 0.302 nan 8.270 nan 0.000 0.436 287 G N 0.269 108.982 108.800 -0.144 0.000 2.440 287 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.218 287 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.218 287 G C 0.940 175.732 174.900 -0.180 0.000 1.154 287 G CA 0.758 45.710 45.100 -0.246 0.000 0.767 287 G HN 0.267 nan 8.290 nan 0.000 0.552 288 Y N 1.141 121.469 120.300 0.047 0.000 2.224 288 Y HA -0.057 4.489 4.550 -0.005 0.000 0.289 288 Y C 2.818 178.882 175.900 0.273 0.000 1.146 288 Y CA 0.985 59.157 58.100 0.121 0.000 1.182 288 Y CB -0.342 38.204 38.460 0.144 0.000 0.983 288 Y HN 0.179 nan 8.280 nan 0.000 0.524 289 N N -0.290 118.636 118.700 0.377 0.000 2.120 289 N HA -0.188 4.548 4.740 -0.006 0.000 0.188 289 N C 1.779 177.474 175.510 0.308 0.000 1.024 289 N CA 1.573 54.818 53.050 0.325 0.000 0.852 289 N CB -0.252 38.373 38.487 0.230 0.000 1.003 289 N HN 0.401 nan 8.380 nan 0.000 0.424 290 M N 0.551 120.274 119.600 0.205 0.000 2.132 290 M HA -0.069 4.407 4.480 -0.006 0.000 0.263 290 M C 2.369 178.780 176.300 0.184 0.000 1.065 290 M CA 0.991 56.407 55.300 0.193 0.000 1.122 290 M CB -0.280 32.443 32.600 0.205 0.000 1.365 290 M HN 0.109 nan 8.290 nan 0.000 0.411 291 A N -0.607 122.290 122.820 0.130 0.000 1.972 291 A HA -0.191 4.125 4.320 -0.006 0.000 0.219 291 A C 1.761 179.360 177.584 0.025 0.000 1.169 291 A CA 1.365 53.406 52.037 0.007 0.000 0.635 291 A CB -1.200 17.756 19.000 -0.073 0.000 0.810 291 A HN 0.503 nan 8.150 nan 0.000 0.446 292 H N -2.226 116.901 119.070 0.094 0.000 2.489 292 H HA -0.127 4.425 4.556 -0.006 0.000 0.295 292 H C 1.457 176.659 175.328 -0.209 0.000 1.082 292 H CA 1.803 57.856 56.048 0.009 0.000 1.295 292 H CB -0.047 29.639 29.762 -0.126 0.000 1.380 292 H HN 0.660 nan 8.280 nan 0.000 0.548 293 F N 0.018 119.892 119.950 -0.127 0.000 2.315 293 F HA -0.086 4.437 4.527 -0.006 0.000 0.284 293 F C 2.878 178.277 175.800 -0.669 0.000 1.049 293 F CA 0.764 58.432 58.000 -0.554 0.000 1.323 293 F CB -0.363 37.991 39.000 -1.077 0.000 1.113 293 F HN 0.025 nan 8.300 nan 0.000 0.544 294 S N 0.276 115.757 115.700 -0.365 0.000 2.402 294 S HA -0.158 4.309 4.470 -0.006 0.000 0.229 294 S C 1.723 176.219 174.600 -0.174 0.000 1.021 294 S CA 1.029 59.124 58.200 -0.175 0.000 0.974 294 S CB -0.551 62.754 63.200 0.175 0.000 0.800 294 S HN 0.340 nan 8.310 nan 0.000 0.484 295 K N -0.195 120.004 120.400 -0.335 0.000 2.296 295 K HA 0.160 4.476 4.320 -0.006 0.000 0.200 295 K C 0.948 177.063 176.600 -0.808 0.000 1.048 295 K CA 1.022 56.917 56.287 -0.653 0.000 0.966 295 K CB -0.120 31.770 32.500 -1.016 0.000 0.754 295 K HN 0.495 nan 8.250 nan 0.000 0.466 296 F N -0.505 119.252 119.950 -0.320 0.000 2.619 296 F HA 0.088 4.612 4.527 -0.005 0.000 0.281 296 F C 0.762 176.302 175.800 -0.433 0.000 1.065 296 F CA -0.332 57.474 58.000 -0.322 0.000 1.304 296 F CB 0.472 39.303 39.000 -0.282 0.000 1.059 296 F HN -0.376 nan 8.300 nan 0.000 0.648 297 V N 4.123 123.877 119.914 -0.266 0.000 2.267 297 V HA 0.267 4.384 4.120 -0.006 0.000 0.254 297 V C 0.092 175.958 176.094 -0.382 0.000 1.144 297 V CA -0.628 61.412 62.300 -0.434 0.000 0.992 297 V CB -0.762 30.879 31.823 -0.305 0.000 1.199 297 V HN 0.038 nan 8.190 nan 0.000 0.493 298 R N 4.098 124.100 120.500 -0.831 0.000 2.560 298 R HA 0.407 4.743 4.340 -0.006 0.000 0.270 298 R C -2.522 173.741 176.300 -0.061 0.000 1.074 298 R CA -2.827 53.074 56.100 -0.330 0.000 1.140 298 R CB -0.160 30.003 30.300 -0.228 0.000 1.073 298 R HN 0.240 nan 8.270 nan 0.000 0.527 299 P HA 0.002 nan 4.420 nan 0.000 0.264 299 P C 0.675 178.071 177.300 0.160 0.000 1.183 299 P CA 1.111 64.238 63.100 0.045 0.000 0.763 299 P CB 0.369 32.074 31.700 0.008 0.000 0.807 300 G N 1.304 110.202 108.800 0.163 0.000 2.241 300 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.244 300 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.244 300 G C 0.124 175.183 174.900 0.264 0.000 0.998 300 G CA -0.441 44.774 45.100 0.192 0.000 0.621 300 G HN 0.477 nan 8.290 nan 0.000 0.519 301 Y N -0.298 120.064 120.300 0.104 0.000 2.511 301 Y HA 0.343 4.889 4.550 -0.006 0.000 0.347 301 Y C 0.923 176.926 175.900 0.172 0.000 1.257 301 Y CA 0.238 58.426 58.100 0.148 0.000 1.469 301 Y CB 1.140 39.710 38.460 0.184 0.000 1.353 301 Y HN 0.185 nan 8.280 nan 0.000 0.617 302 V N 4.544 124.645 119.914 0.312 0.000 2.540 302 V HA 0.393 4.510 4.120 -0.006 0.000 0.302 302 V C -0.454 175.827 176.094 0.311 0.000 1.035 302 V CA -1.057 61.397 62.300 0.256 0.000 0.873 302 V CB 1.539 33.447 31.823 0.141 0.000 0.992 302 V HN 0.791 nan 8.190 nan 0.000 0.428 303 R N 5.457 126.146 120.500 0.314 0.000 2.623 303 R HA 0.428 4.765 4.340 -0.006 0.000 0.271 303 R C -0.312 176.000 176.300 0.020 0.000 1.043 303 R CA 0.141 56.317 56.100 0.127 0.000 1.083 303 R CB 0.462 30.832 30.300 0.116 0.000 0.974 303 R HN 0.799 nan 8.270 nan 0.000 0.436 304 I N -0.776 119.745 120.570 -0.083 0.000 2.892 304 I HA 0.406 4.572 4.170 -0.006 0.000 0.306 304 I C -0.772 175.312 176.117 -0.055 0.000 1.078 304 I CA -1.328 59.951 61.300 -0.034 0.000 1.032 304 I CB 1.901 39.899 38.000 -0.003 0.000 1.229 304 I HN 0.472 nan 8.210 nan 0.000 0.435 305 D N 2.940 123.329 120.400 -0.019 0.000 2.458 305 D HA 0.516 5.153 4.640 -0.006 0.000 0.243 305 D C -0.529 175.767 176.300 -0.007 0.000 1.146 305 D CA 0.554 54.547 54.000 -0.011 0.000 0.877 305 D CB 0.900 41.700 40.800 -0.000 0.000 1.176 305 D HN 0.938 nan 8.370 nan 0.000 0.461 306 A N 2.734 125.556 122.820 0.004 0.000 2.517 306 A HA 0.461 4.778 4.320 -0.006 0.000 0.297 306 A C -0.229 177.382 177.584 0.045 0.000 1.050 306 A CA -0.878 51.175 52.037 0.027 0.000 0.694 306 A CB 1.227 20.254 19.000 0.045 0.000 1.277 306 A HN 0.453 nan 8.150 nan 0.000 0.400 307 T N 2.851 117.422 114.554 0.028 0.000 2.750 307 T HA 0.040 4.387 4.350 -0.006 0.000 0.277 307 T C 1.549 176.292 174.700 0.071 0.000 0.996 307 T CA 1.091 63.203 62.100 0.021 0.000 1.195 307 T CB 0.122 68.970 68.868 -0.033 0.000 0.963 307 T HN 0.743 nan 8.240 nan 0.000 0.516 308 K N 2.456 122.919 120.400 0.105 0.000 2.262 308 K HA 0.040 4.356 4.320 -0.006 0.000 0.200 308 K C 0.732 177.449 176.600 0.195 0.000 1.049 308 K CA 0.491 56.915 56.287 0.229 0.000 0.979 308 K CB 0.249 32.898 32.500 0.248 0.000 0.773 308 K HN 0.354 nan 8.250 nan 0.000 0.474 309 N N 1.132 119.867 118.700 0.058 0.000 2.726 309 N HA 0.189 4.925 4.740 -0.006 0.000 0.253 309 N C -2.217 173.228 175.510 -0.108 0.000 1.530 309 N CA -1.691 51.318 53.050 -0.069 0.000 0.772 309 N CB 1.404 39.879 38.487 -0.019 0.000 1.220 309 N HN -0.072 nan 8.380 nan 0.000 0.508 310 P HA 0.063 nan 4.420 nan 0.000 0.222 310 P C -0.559 176.664 177.300 -0.128 0.000 1.153 310 P CA 0.807 63.831 63.100 -0.127 0.000 0.798 310 P CB 0.630 32.230 31.700 -0.168 0.000 0.796 311 N N -1.759 116.848 118.700 -0.154 0.000 2.525 311 N HA 0.495 5.231 4.740 -0.006 0.000 0.270 311 N C -1.302 174.108 175.510 -0.166 0.000 1.321 311 N CA -0.777 52.195 53.050 -0.130 0.000 0.797 311 N CB 1.520 39.943 38.487 -0.107 0.000 1.529 311 N HN -0.159 nan 8.380 nan 0.000 0.491 312 A N 1.410 124.161 122.820 -0.115 0.000 2.545 312 A HA 0.119 4.435 4.320 -0.006 0.000 0.253 312 A C 0.313 177.809 177.584 -0.146 0.000 1.074 312 A CA 0.215 52.187 52.037 -0.108 0.000 0.760 312 A CB -0.494 18.475 19.000 -0.052 0.000 1.005 312 A HN 0.850 nan 8.150 nan 0.000 0.506 313 N N -0.182 118.390 118.700 -0.213 0.000 2.714 313 N HA -0.150 4.587 4.740 -0.006 0.000 0.250 313 N C -0.564 174.725 175.510 -0.367 0.000 1.117 313 N CA 1.242 54.163 53.050 -0.216 0.000 0.719 313 N CB -1.328 37.160 38.487 0.003 0.000 1.081 313 N HN 0.466 nan 8.380 nan 0.000 0.557 314 V N 1.341 120.911 119.914 -0.573 0.000 2.384 314 V HA 0.447 4.563 4.120 -0.006 0.000 0.287 314 V C -0.319 175.371 176.094 -0.673 0.000 1.020 314 V CA -0.554 61.489 62.300 -0.429 0.000 0.850 314 V CB 1.137 32.840 31.823 -0.201 0.000 0.987 314 V HN 0.062 nan 8.190 nan 0.000 0.436 315 Y N 3.192 123.426 120.300 -0.110 0.000 2.376 315 Y HA 0.750 5.297 4.550 -0.006 0.000 0.340 315 Y C -0.147 175.691 175.900 -0.104 0.000 0.965 315 Y CA -0.967 56.956 58.100 -0.295 0.000 1.078 315 Y CB 2.219 40.227 38.460 -0.754 0.000 1.193 315 Y HN 0.356 nan 8.280 nan 0.000 0.452 316 V N 2.721 122.777 119.914 0.237 0.000 2.709 316 V HA 0.761 4.878 4.120 -0.006 0.000 0.308 316 V C -0.701 175.671 176.094 0.463 0.000 1.062 316 V CA -0.806 61.701 62.300 0.346 0.000 0.901 316 V CB 2.045 34.037 31.823 0.281 0.000 1.003 316 V HN 0.834 nan 8.190 nan 0.000 0.425 317 S N 2.528 118.474 115.700 0.411 0.000 2.588 317 S HA 0.997 5.463 4.470 -0.006 0.000 0.275 317 S C -0.725 173.919 174.600 0.075 0.000 1.130 317 S CA -0.302 58.041 58.200 0.237 0.000 0.855 317 S CB 2.391 65.799 63.200 0.346 0.000 1.116 317 S HN 1.666 nan 8.310 nan 0.000 0.472 318 A N 0.866 123.496 122.820 -0.317 0.000 2.539 318 A HA 0.873 5.190 4.320 -0.006 0.000 0.296 318 A C -1.996 175.135 177.584 -0.754 0.000 1.073 318 A CA -0.818 51.046 52.037 -0.288 0.000 0.700 318 A CB 1.025 19.996 19.000 -0.047 0.000 1.296 318 A HN 0.897 nan 8.150 nan 0.000 0.405 319 Y N 0.106 120.533 120.300 0.212 0.000 2.562 319 Y HA 0.597 5.144 4.550 -0.005 0.000 0.345 319 Y C 0.019 176.057 175.900 0.230 0.000 1.045 319 Y CA -0.907 57.347 58.100 0.257 0.000 1.028 319 Y CB 2.315 40.993 38.460 0.364 0.000 1.297 319 Y HN 0.767 nan 8.280 nan 0.000 0.463 320 K N 0.671 121.241 120.400 0.285 0.000 2.371 320 K HA 0.982 5.299 4.320 -0.006 0.000 0.251 320 K C -0.779 175.673 176.600 -0.247 0.000 0.934 320 K CA -0.986 55.344 56.287 0.072 0.000 0.798 320 K CB 2.668 35.184 32.500 0.028 0.000 1.204 320 K HN 0.893 nan 8.250 nan 0.000 0.427 321 G N 0.793 109.187 108.800 -0.678 0.000 2.519 321 G HA2 0.313 4.269 3.960 -0.006 0.000 0.292 321 G HA3 0.313 4.269 3.960 -0.006 0.000 0.292 321 G C -1.170 173.294 174.900 -0.727 0.000 1.507 321 G CA -0.371 44.040 45.100 -1.148 0.000 0.806 321 G HN 0.729 nan 8.290 nan 0.000 0.523 322 D N -0.391 119.792 120.400 -0.362 0.000 2.751 322 D HA -0.221 4.415 4.640 -0.006 0.000 0.233 322 D C 0.896 177.162 176.300 -0.057 0.000 1.149 322 D CA 1.870 55.802 54.000 -0.113 0.000 0.682 322 D CB -0.846 39.968 40.800 0.022 0.000 1.068 322 D HN 1.040 nan 8.370 nan 0.000 0.429 323 N N -1.412 117.244 118.700 -0.073 0.000 2.714 323 N HA -0.259 4.478 4.740 -0.006 0.000 0.250 323 N C -1.003 174.509 175.510 0.004 0.000 1.117 323 N CA 1.777 54.812 53.050 -0.025 0.000 0.719 323 N CB -0.309 38.178 38.487 -0.001 0.000 1.081 323 N HN 0.624 nan 8.380 nan 0.000 0.557 324 K N -0.994 119.405 120.400 -0.002 0.000 2.395 324 K HA 0.689 5.006 4.320 -0.006 0.000 0.247 324 K C -0.840 175.809 176.600 0.081 0.000 0.973 324 K CA -0.909 55.419 56.287 0.070 0.000 0.828 324 K CB 2.293 34.887 32.500 0.157 0.000 1.272 324 K HN -0.110 nan 8.250 nan 0.000 0.439 325 V N 2.263 122.248 119.914 0.119 0.000 2.417 325 V HA 0.334 4.450 4.120 -0.006 0.000 0.291 325 V C -0.662 175.557 176.094 0.208 0.000 1.024 325 V CA -0.889 61.503 62.300 0.152 0.000 0.861 325 V CB 1.690 33.579 31.823 0.110 0.000 0.985 325 V HN 0.432 nan 8.190 nan 0.000 0.436 326 V N 6.611 126.704 119.914 0.298 0.000 2.435 326 V HA 0.538 4.654 4.120 -0.006 0.000 0.290 326 V C -0.244 176.028 176.094 0.297 0.000 1.030 326 V CA -0.363 62.117 62.300 0.300 0.000 0.881 326 V CB 1.698 33.746 31.823 0.374 0.000 0.983 326 V HN 0.682 nan 8.190 nan 0.000 0.445 327 I N 5.053 125.756 120.570 0.222 0.000 2.418 327 I HA 0.451 4.618 4.170 -0.006 0.000 0.287 327 I C -0.695 175.546 176.117 0.206 0.000 1.008 327 I CA -0.769 60.658 61.300 0.210 0.000 1.104 327 I CB 2.136 40.174 38.000 0.063 0.000 1.264 327 I HN 0.251 nan 8.210 nan 0.000 0.438 328 V N 5.597 125.622 119.914 0.186 0.000 2.347 328 V HA 0.662 4.779 4.120 -0.006 0.000 0.280 328 V C 0.236 176.430 176.094 0.166 0.000 1.021 328 V CA -0.458 61.858 62.300 0.026 0.000 0.847 328 V CB 1.306 32.931 31.823 -0.330 0.000 0.990 328 V HN 0.808 nan 8.190 nan 0.000 0.444 329 A N 6.785 129.704 122.820 0.166 0.000 2.291 329 A HA 0.855 5.171 4.320 -0.006 0.000 0.311 329 A C -0.717 176.946 177.584 0.131 0.000 1.224 329 A CA -0.432 51.752 52.037 0.244 0.000 0.821 329 A CB 0.526 19.820 19.000 0.490 0.000 1.172 329 A HN 0.778 nan 8.150 nan 0.000 0.494 330 I N 2.609 123.260 120.570 0.134 0.000 2.354 330 I HA 0.256 4.423 4.170 -0.006 0.000 0.292 330 I C -0.091 176.095 176.117 0.116 0.000 0.989 330 I CA -0.533 60.836 61.300 0.115 0.000 1.188 330 I CB 1.683 39.782 38.000 0.164 0.000 1.342 330 I HN 0.617 nan 8.210 nan 0.000 0.457 331 N N 6.318 125.069 118.700 0.085 0.000 2.558 331 N HA 0.233 4.969 4.740 -0.006 0.000 0.242 331 N C -0.112 175.443 175.510 0.076 0.000 0.979 331 N CA -0.387 52.698 53.050 0.058 0.000 0.931 331 N CB 0.826 39.332 38.487 0.032 0.000 1.122 331 N HN 0.454 nan 8.380 nan 0.000 0.508 332 K N 0.610 121.065 120.400 0.092 0.000 2.446 332 K HA 0.100 4.416 4.320 -0.006 0.000 0.203 332 K C 0.397 177.033 176.600 0.060 0.000 1.027 332 K CA -0.192 56.143 56.287 0.080 0.000 1.166 332 K CB 0.179 32.761 32.500 0.137 0.000 0.869 332 K HN 0.571 nan 8.250 nan 0.000 0.504 333 S N -0.293 115.433 115.700 0.044 0.000 2.713 333 S HA 0.252 4.719 4.470 -0.006 0.000 0.283 333 S C 0.593 175.220 174.600 0.045 0.000 1.161 333 S CA -0.830 57.389 58.200 0.033 0.000 0.999 333 S CB 1.066 64.272 63.200 0.010 0.000 1.039 333 S HN 0.028 nan 8.310 nan 0.000 0.548 334 N N 0.792 119.518 118.700 0.043 0.000 2.370 334 N HA 0.167 4.904 4.740 -0.006 0.000 0.198 334 N C -0.578 174.964 175.510 0.053 0.000 1.156 334 N CA 0.244 53.327 53.050 0.054 0.000 0.839 334 N CB 0.137 38.654 38.487 0.049 0.000 0.989 334 N HN 0.670 nan 8.380 nan 0.000 0.468 335 T N -1.083 113.498 114.554 0.045 0.000 2.863 335 T HA 0.503 4.849 4.350 -0.006 0.000 0.285 335 T C 0.586 175.310 174.700 0.040 0.000 1.009 335 T CA -0.867 61.262 62.100 0.049 0.000 0.989 335 T CB 2.336 71.227 68.868 0.038 0.000 1.004 335 T HN 0.046 nan 8.240 nan 0.000 0.455 336 G N 0.913 109.759 108.800 0.076 0.000 2.398 336 G HA2 0.475 4.431 3.960 -0.006 0.000 0.246 336 G HA3 0.475 4.431 3.960 -0.006 0.000 0.246 336 G C -0.613 174.286 174.900 -0.001 0.000 1.289 336 G CA -0.266 44.844 45.100 0.016 0.000 0.869 336 G HN 0.661 nan 8.290 nan 0.000 0.543 337 V N 3.427 123.260 119.914 -0.135 0.000 2.540 337 V HA 0.274 4.391 4.120 -0.006 0.000 0.302 337 V C -0.448 175.678 176.094 0.052 0.000 1.035 337 V CA -1.307 60.986 62.300 -0.012 0.000 0.873 337 V CB 1.838 33.645 31.823 -0.026 0.000 0.992 337 V HN 0.687 nan 8.190 nan 0.000 0.428 338 N N 3.684 122.493 118.700 0.181 0.000 2.414 338 N HA 0.359 5.095 4.740 -0.006 0.000 0.256 338 N C -0.552 175.149 175.510 0.319 0.000 1.029 338 N CA -0.282 52.955 53.050 0.312 0.000 0.948 338 N CB 1.746 40.405 38.487 0.286 0.000 1.102 338 N HN 0.638 nan 8.380 nan 0.000 0.496 339 Q N 1.815 121.732 119.800 0.195 0.000 2.331 339 Q HA 0.330 4.667 4.340 -0.006 0.000 0.267 339 Q C -1.246 174.343 176.000 -0.685 0.000 1.006 339 Q CA -0.699 54.941 55.803 -0.272 0.000 0.818 339 Q CB 0.949 29.448 28.738 -0.399 0.000 1.276 339 Q HN 0.398 nan 8.270 nan 0.000 0.450 340 N N 3.096 121.072 118.700 -1.206 0.000 2.422 340 N HA 0.389 5.126 4.740 -0.006 0.000 0.266 340 N C -1.729 173.049 175.510 -1.221 0.000 1.007 340 N CA -0.169 51.947 53.050 -1.557 0.000 0.941 340 N CB 0.412 37.628 38.487 -2.118 0.000 1.115 340 N HN 0.406 nan 8.380 nan 0.000 0.492 341 F N 2.729 122.128 119.950 -0.919 0.000 2.388 341 F HA 0.376 4.900 4.527 -0.006 0.000 0.358 341 F C -0.023 175.436 175.800 -0.568 0.000 1.122 341 F CA -0.858 56.656 58.000 -0.810 0.000 1.056 341 F CB 1.223 39.457 39.000 -1.276 0.000 1.155 341 F HN 0.050 nan 8.300 nan 0.000 0.461 342 V N 5.315 125.111 119.914 -0.196 0.000 2.370 342 V HA 0.295 4.412 4.120 -0.006 0.000 0.283 342 V C -0.192 175.894 176.094 -0.014 0.000 1.023 342 V CA -0.732 61.517 62.300 -0.085 0.000 0.857 342 V CB 1.505 33.253 31.823 -0.126 0.000 0.985 342 V HN 0.418 nan 8.190 nan 0.000 0.443 343 L N 5.531 126.778 121.223 0.041 0.000 2.259 343 L HA 0.433 4.770 4.340 -0.006 0.000 0.288 343 L C 0.337 177.230 176.870 0.038 0.000 1.051 343 L CA 0.275 55.148 54.840 0.054 0.000 0.824 343 L CB 0.911 43.025 42.059 0.091 0.000 1.206 343 L HN 0.738 nan 8.230 nan 0.000 0.429 344 Q N 3.505 123.318 119.800 0.022 0.000 2.259 344 Q HA 0.209 4.546 4.340 -0.006 0.000 0.249 344 Q C 0.131 176.143 176.000 0.021 0.000 0.914 344 Q CA -0.442 55.370 55.803 0.016 0.000 0.904 344 Q CB 0.904 29.645 28.738 0.005 0.000 1.213 344 Q HN 0.439 nan 8.270 nan 0.000 0.428 345 N N 0.396 119.107 118.700 0.019 0.000 2.735 345 N HA -0.155 4.582 4.740 -0.006 0.000 0.248 345 N C -0.838 174.685 175.510 0.022 0.000 1.083 345 N CA 1.234 54.295 53.050 0.018 0.000 0.703 345 N CB -1.109 37.387 38.487 0.014 0.000 1.005 345 N HN 0.840 nan 8.380 nan 0.000 0.550 346 G N -0.878 107.939 108.800 0.028 0.000 2.768 346 G HA2 0.533 4.490 3.960 -0.006 0.000 0.297 346 G HA3 0.533 4.490 3.960 -0.006 0.000 0.297 346 G C -0.856 174.066 174.900 0.036 0.000 1.430 346 G CA -0.072 45.047 45.100 0.032 0.000 1.030 346 G HN 0.335 nan 8.290 nan 0.000 0.553 347 S N -0.113 115.605 115.700 0.032 0.000 2.478 347 S HA 0.899 5.366 4.470 -0.006 0.000 0.312 347 S C -0.074 174.543 174.600 0.028 0.000 1.094 347 S CA -0.236 57.983 58.200 0.031 0.000 1.081 347 S CB 1.962 65.176 63.200 0.025 0.000 1.007 347 S HN 1.940 nan 8.310 nan 0.000 0.475 348 A N 2.087 124.925 122.820 0.029 0.000 2.498 348 A HA 0.821 5.137 4.320 -0.006 0.000 0.298 348 A C 0.631 178.215 177.584 0.001 0.000 1.075 348 A CA -0.357 51.689 52.037 0.016 0.000 0.714 348 A CB 1.332 20.344 19.000 0.020 0.000 1.299 348 A HN 1.144 nan 8.150 nan 0.000 0.407 349 S N 0.871 116.562 115.700 -0.016 0.000 2.433 349 S HA 0.166 4.632 4.470 -0.006 0.000 0.216 349 S C 0.594 175.160 174.600 -0.058 0.000 1.031 349 S CA 0.782 58.967 58.200 -0.024 0.000 0.931 349 S CB -0.315 62.875 63.200 -0.016 0.000 0.875 349 S HN 1.143 nan 8.310 nan 0.000 0.553 350 N N 0.068 118.718 118.700 -0.082 0.000 2.774 350 N HA 0.520 5.257 4.740 -0.006 0.000 0.264 350 N C -1.885 173.511 175.510 -0.190 0.000 1.415 350 N CA -0.737 52.233 53.050 -0.133 0.000 0.815 350 N CB 1.702 40.137 38.487 -0.087 0.000 1.514 350 N HN 0.211 nan 8.380 nan 0.000 0.523 351 V N 0.035 119.798 119.914 -0.253 0.000 2.623 351 V HA 0.528 4.644 4.120 -0.006 0.000 0.304 351 V C -0.303 175.692 176.094 -0.165 0.000 1.054 351 V CA -0.712 61.418 62.300 -0.284 0.000 0.882 351 V CB 1.291 32.712 31.823 -0.670 0.000 1.002 351 V HN 0.766 nan 8.190 nan 0.000 0.424 352 S N 4.107 119.749 115.700 -0.096 0.000 2.608 352 S HA 0.876 5.343 4.470 -0.006 0.000 0.291 352 S C -0.274 174.186 174.600 -0.233 0.000 1.146 352 S CA -0.902 57.171 58.200 -0.211 0.000 1.043 352 S CB 1.612 64.694 63.200 -0.197 0.000 1.037 352 S HN 0.922 nan 8.310 nan 0.000 0.520 353 R N 0.351 120.513 120.500 -0.563 0.000 2.707 353 R HA 0.564 4.901 4.340 -0.006 0.000 0.272 353 R C -2.013 173.887 176.300 -0.666 0.000 1.011 353 R CA -0.949 54.874 56.100 -0.462 0.000 0.893 353 R CB 1.282 31.331 30.300 -0.419 0.000 1.233 353 R HN 0.586 nan 8.270 nan 0.000 0.464 354 W N 2.089 123.224 121.300 -0.275 0.000 2.915 354 W HA 0.523 5.180 4.660 -0.005 0.000 0.337 354 W C -1.124 175.350 176.519 -0.075 0.000 1.102 354 W CA -0.993 56.262 57.345 -0.150 0.000 1.224 354 W CB 2.264 31.655 29.460 -0.114 0.000 1.416 354 W HN 0.335 nan 8.180 nan 0.000 0.503 355 I N 1.567 122.240 120.570 0.172 0.000 2.498 355 I HA 0.330 4.496 4.170 -0.006 0.000 0.290 355 I C 0.057 176.261 176.117 0.145 0.000 1.032 355 I CA -0.332 61.048 61.300 0.134 0.000 1.073 355 I CB 2.231 40.235 38.000 0.007 0.000 1.251 355 I HN 0.053 nan 8.210 nan 0.000 0.426 356 T N 4.477 119.130 114.554 0.164 0.000 2.797 356 T HA 0.729 5.075 4.350 -0.006 0.000 0.279 356 T C -0.108 174.544 174.700 -0.079 0.000 0.991 356 T CA -0.604 61.526 62.100 0.050 0.000 0.979 356 T CB 1.230 70.253 68.868 0.258 0.000 0.943 356 T HN 0.768 nan 8.240 nan 0.000 0.444 357 S N 0.888 116.351 115.700 -0.394 0.000 2.903 357 S HA 0.489 4.955 4.470 -0.006 0.000 0.314 357 S C 1.679 175.474 174.600 -1.340 0.000 1.177 357 S CA -0.057 57.830 58.200 -0.522 0.000 0.859 357 S CB 0.753 63.827 63.200 -0.210 0.000 1.265 357 S HN 0.603 nan 8.310 nan 0.000 0.584 358 S N 0.931 115.961 115.700 -1.116 0.000 2.400 358 S HA -0.116 4.350 4.470 -0.006 0.000 0.232 358 S C 1.635 175.894 174.600 -0.569 0.000 1.025 358 S CA 1.664 59.235 58.200 -1.050 0.000 0.993 358 S CB -1.022 61.960 63.200 -0.363 0.000 0.808 358 S HN 1.285 nan 8.310 nan 0.000 0.478 359 S N 0.130 115.591 115.700 -0.397 0.000 2.512 359 S HA 0.405 4.872 4.470 -0.006 0.000 0.216 359 S C 0.544 175.006 174.600 -0.229 0.000 1.006 359 S CA 0.055 58.111 58.200 -0.240 0.000 0.915 359 S CB 0.021 63.132 63.200 -0.148 0.000 0.824 359 S HN 0.844 nan 8.310 nan 0.000 0.497 360 S N 0.909 116.436 115.700 -0.288 0.000 2.625 360 S HA 0.634 5.100 4.470 -0.006 0.000 0.271 360 S C -1.925 172.476 174.600 -0.331 0.000 1.161 360 S CA -1.020 57.026 58.200 -0.256 0.000 0.820 360 S CB 1.105 64.203 63.200 -0.169 0.000 1.137 360 S HN 0.155 nan 8.310 nan 0.000 0.470 361 N N 0.939 119.413 118.700 -0.377 0.000 2.399 361 N HA 0.436 5.173 4.740 -0.006 0.000 0.280 361 N C -0.416 174.878 175.510 -0.360 0.000 1.008 361 N CA -0.610 52.074 53.050 -0.611 0.000 0.894 361 N CB 1.279 38.938 38.487 -1.381 0.000 1.273 361 N HN 0.849 nan 8.380 nan 0.000 0.486 362 L N 0.304 121.450 121.223 -0.129 0.000 3.739 362 L HA -0.283 4.054 4.340 -0.006 0.000 0.442 362 L C 0.465 177.444 176.870 0.182 0.000 1.241 362 L CA 0.598 55.475 54.840 0.062 0.000 0.819 362 L CB -1.068 40.989 42.059 -0.003 0.000 1.679 362 L HN 0.634 nan 8.230 nan 0.000 0.889 363 Q N 1.384 121.237 119.800 0.088 0.000 2.279 363 Q HA 0.342 4.679 4.340 -0.006 0.000 0.256 363 Q C -2.150 173.841 176.000 -0.016 0.000 0.937 363 Q CA -1.708 54.117 55.803 0.036 0.000 0.933 363 Q CB 1.231 29.944 28.738 -0.041 0.000 1.189 363 Q HN 0.019 nan 8.270 nan 0.000 0.417 364 P HA 0.017 nan 4.420 nan 0.000 0.265 364 P C -0.547 176.574 177.300 -0.298 0.000 1.193 364 P CA 0.219 63.053 63.100 -0.443 0.000 0.765 364 P CB 0.814 32.305 31.700 -0.349 0.000 0.823 365 G N 1.678 110.266 108.800 -0.354 0.000 2.521 365 G HA2 0.520 4.476 3.960 -0.006 0.000 0.323 365 G HA3 0.520 4.476 3.960 -0.006 0.000 0.323 365 G C -0.422 174.361 174.900 -0.194 0.000 1.211 365 G CA -0.486 44.493 45.100 -0.201 0.000 0.979 365 G HN 0.517 nan 8.290 nan 0.000 0.490 366 T N -0.282 114.211 114.554 -0.103 0.000 2.926 366 T HA 0.145 4.491 4.350 -0.006 0.000 0.307 366 T C 0.387 175.031 174.700 -0.093 0.000 1.059 366 T CA -0.609 61.440 62.100 -0.085 0.000 1.122 366 T CB 0.476 69.324 68.868 -0.033 0.000 0.972 366 T HN 0.356 nan 8.240 nan 0.000 0.545 367 N N 1.711 120.348 118.700 -0.105 0.000 2.453 367 N HA 0.316 5.053 4.740 -0.006 0.000 0.253 367 N C -0.361 175.109 175.510 -0.067 0.000 1.252 367 N CA -0.216 52.770 53.050 -0.107 0.000 0.917 367 N CB 0.378 38.803 38.487 -0.105 0.000 1.117 367 N HN 0.586 nan 8.380 nan 0.000 0.442 368 L N 0.474 121.637 121.223 -0.100 0.000 2.333 368 L HA 0.447 4.783 4.340 -0.006 0.000 0.269 368 L C 0.322 177.107 176.870 -0.142 0.000 1.010 368 L CA -0.773 54.014 54.840 -0.090 0.000 0.818 368 L CB 1.887 43.892 42.059 -0.091 0.000 1.306 368 L HN 0.316 nan 8.230 nan 0.000 0.430 369 T N 1.035 115.546 114.554 -0.072 0.000 2.829 369 T HA 0.388 4.735 4.350 -0.006 0.000 0.282 369 T C -0.136 174.529 174.700 -0.058 0.000 0.990 369 T CA -0.483 61.577 62.100 -0.067 0.000 1.028 369 T CB 1.689 70.543 68.868 -0.024 0.000 0.951 369 T HN 0.181 nan 8.240 nan 0.000 0.460 370 V N 3.468 123.339 119.914 -0.072 0.000 2.508 370 V HA 0.161 4.277 4.120 -0.006 0.000 0.281 370 V C 0.625 176.707 176.094 -0.019 0.000 1.041 370 V CA -0.244 62.052 62.300 -0.007 0.000 1.016 370 V CB 1.076 32.907 31.823 0.014 0.000 0.984 370 V HN 0.963 nan 8.190 nan 0.000 0.478 371 S N 4.721 120.369 115.700 -0.086 0.000 2.835 371 S HA 0.545 5.012 4.470 -0.006 0.000 0.286 371 S C 1.055 175.658 174.600 0.005 0.000 1.194 371 S CA 0.342 58.495 58.200 -0.080 0.000 1.031 371 S CB 0.363 63.462 63.200 -0.168 0.000 1.216 371 S HN 1.348 nan 8.310 nan 0.000 0.502 372 G N 4.016 112.844 108.800 0.047 0.000 4.026 372 G HA2 -0.353 3.603 3.960 -0.006 0.000 0.309 372 G HA3 -0.353 3.603 3.960 -0.006 0.000 0.309 372 G C 0.412 175.366 174.900 0.090 0.000 1.411 372 G CA 0.430 45.579 45.100 0.081 0.000 1.037 372 G HN 0.797 nan 8.290 nan 0.000 0.687 373 N N 1.234 120.017 118.700 0.140 0.000 2.299 373 N HA 0.332 5.068 4.740 -0.006 0.000 0.246 373 N C -0.032 175.589 175.510 0.187 0.000 1.254 373 N CA 0.911 54.039 53.050 0.131 0.000 0.879 373 N CB -0.134 38.409 38.487 0.093 0.000 1.214 373 N HN 1.304 nan 8.380 nan 0.000 0.510 374 H N -1.632 117.480 119.070 0.071 0.000 3.017 374 H HA 0.669 5.222 4.556 -0.006 0.000 0.346 374 H C -1.557 173.866 175.328 0.157 0.000 1.286 374 H CA -1.196 54.859 56.048 0.012 0.000 1.120 374 H CB 1.062 30.749 29.762 -0.125 0.000 1.860 374 H HN -0.044 nan 8.280 nan 0.000 0.542 375 F N -1.118 118.734 119.950 -0.163 0.000 2.641 375 F HA 0.560 5.084 4.527 -0.006 0.000 0.308 375 F C -2.037 173.753 175.800 -0.016 0.000 1.105 375 F CA -1.508 56.409 58.000 -0.138 0.000 0.964 375 F CB 1.015 39.967 39.000 -0.081 0.000 1.294 375 F HN 0.557 nan 8.300 nan 0.000 0.442 376 W N 2.343 123.748 121.300 0.174 0.000 2.376 376 W HA 0.769 5.426 4.660 -0.006 0.000 0.322 376 W C -0.364 176.331 176.519 0.295 0.000 1.160 376 W CA -0.375 57.055 57.345 0.142 0.000 1.218 376 W CB 1.954 31.487 29.460 0.122 0.000 1.205 376 W HN 0.865 nan 8.180 nan 0.000 0.559 377 A N 2.405 125.540 122.820 0.526 0.000 2.486 377 A HA 0.359 4.676 4.320 -0.006 0.000 0.300 377 A C -1.636 176.253 177.584 0.507 0.000 1.048 377 A CA -0.726 51.653 52.037 0.571 0.000 0.696 377 A CB 1.201 20.643 19.000 0.736 0.000 1.278 377 A HN 0.714 nan 8.150 nan 0.000 0.405 378 H N 3.005 122.277 119.070 0.338 0.000 2.620 378 H HA 0.478 5.031 4.556 -0.006 0.000 0.313 378 H C -1.259 174.219 175.328 0.249 0.000 1.075 378 H CA -0.044 56.150 56.048 0.244 0.000 1.397 378 H CB 0.580 30.440 29.762 0.164 0.000 1.446 378 H HN 0.532 nan 8.280 nan 0.000 0.493 379 L N 8.639 129.743 121.223 -0.199 0.000 2.264 379 L HA 0.294 4.630 4.340 -0.006 0.000 0.287 379 L C -2.270 174.388 176.870 -0.353 0.000 1.039 379 L CA -2.062 52.706 54.840 -0.120 0.000 0.829 379 L CB 1.391 43.471 42.059 0.035 0.000 1.211 379 L HN 0.491 nan 8.230 nan 0.000 0.427 380 P HA 0.031 nan 4.420 nan 0.000 0.269 380 P C -0.219 177.076 177.300 -0.007 0.000 1.215 380 P CA -0.282 62.771 63.100 -0.079 0.000 0.780 380 P CB 0.640 32.384 31.700 0.073 0.000 0.898 381 A N 2.897 125.743 122.820 0.043 0.000 2.565 381 A HA -0.007 4.309 4.320 -0.006 0.000 0.237 381 A C 0.420 178.084 177.584 0.135 0.000 1.053 381 A CA 0.222 52.305 52.037 0.076 0.000 0.755 381 A CB -0.711 18.342 19.000 0.088 0.000 0.980 381 A HN 0.651 nan 8.150 nan 0.000 0.506 382 Q N -0.504 119.383 119.800 0.145 0.000 2.453 382 Q HA -0.174 4.163 4.340 -0.006 0.000 0.330 382 Q C 0.075 176.315 176.000 0.400 0.000 1.417 382 Q CA 1.353 57.296 55.803 0.234 0.000 0.902 382 Q CB -2.384 26.529 28.738 0.292 0.000 1.154 382 Q HN 1.565 nan 8.270 nan 0.000 0.395 383 S N -2.553 113.304 115.700 0.262 0.000 2.607 383 S HA 0.822 5.288 4.470 -0.006 0.000 0.273 383 S C -0.814 173.866 174.600 0.134 0.000 1.148 383 S CA -0.359 58.001 58.200 0.265 0.000 0.833 383 S CB 3.250 66.527 63.200 0.129 0.000 1.130 383 S HN 0.490 nan 8.310 nan 0.000 0.470 384 V N 1.286 121.222 119.914 0.037 0.000 2.588 384 V HA 0.789 4.905 4.120 -0.006 0.000 0.304 384 V C -1.081 174.837 176.094 -0.294 0.000 1.042 384 V CA 0.059 62.254 62.300 -0.175 0.000 0.877 384 V CB 1.789 33.427 31.823 -0.309 0.000 0.996 384 V HN 1.136 nan 8.190 nan 0.000 0.425 385 T N 4.756 119.188 114.554 -0.204 0.000 2.807 385 T HA 0.504 4.850 4.350 -0.006 0.000 0.279 385 T C -0.351 174.192 174.700 -0.261 0.000 0.993 385 T CA -0.261 61.697 62.100 -0.237 0.000 0.970 385 T CB 1.457 70.072 68.868 -0.421 0.000 0.950 385 T HN 0.785 nan 8.240 nan 0.000 0.441 386 T N 3.675 118.124 114.554 -0.176 0.000 2.771 386 T HA 0.559 4.906 4.350 -0.006 0.000 0.281 386 T C -0.643 173.786 174.700 -0.453 0.000 0.982 386 T CA -0.367 61.514 62.100 -0.365 0.000 0.978 386 T CB 0.110 68.569 68.868 -0.683 0.000 0.930 386 T HN 0.310 nan 8.240 nan 0.000 0.447 387 F N 1.879 121.744 119.950 -0.141 0.000 2.421 387 F HA 0.551 5.075 4.527 -0.006 0.000 0.337 387 F C 0.130 175.893 175.800 -0.060 0.000 1.105 387 F CA -1.040 56.900 58.000 -0.099 0.000 1.049 387 F CB 1.315 40.231 39.000 -0.140 0.000 1.139 387 F HN 0.159 nan 8.300 nan 0.000 0.479 388 V N 4.418 124.457 119.914 0.208 0.000 2.350 388 V HA 0.342 4.458 4.120 -0.006 0.000 0.285 388 V C -0.468 175.698 176.094 0.119 0.000 1.014 388 V CA -0.817 61.604 62.300 0.202 0.000 0.831 388 V CB 1.388 33.400 31.823 0.315 0.000 1.000 388 V HN 0.497 nan 8.190 nan 0.000 0.433 389 V N 5.391 125.354 119.914 0.082 0.000 2.364 389 V HA 0.329 4.445 4.120 -0.006 0.000 0.272 389 V C 0.330 176.445 176.094 0.034 0.000 1.036 389 V CA -0.729 61.570 62.300 -0.001 0.000 0.880 389 V CB 1.148 32.973 31.823 0.004 0.000 0.991 389 V HN 0.806 nan 8.190 nan 0.000 0.460 390 N N 5.616 124.322 118.700 0.010 0.000 2.430 390 N HA 0.315 5.051 4.740 -0.006 0.000 0.265 390 N C 0.179 175.697 175.510 0.014 0.000 1.100 390 N CA -0.264 52.801 53.050 0.026 0.000 0.961 390 N CB 1.444 39.945 38.487 0.022 0.000 1.075 390 N HN 0.583 nan 8.380 nan 0.000 0.478 391 R N 0.000 120.514 120.500 0.023 0.000 2.786 391 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 391 R CA 0.000 56.112 56.100 0.019 0.000 0.921 391 R CB 0.000 30.312 30.300 0.020 0.000 0.687 391 R HN 0.000 nan 8.270 nan 0.000 0.535