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 3oyk_1_A DATA FIRST_RESID 8 DATA SEQUENCE LDAELDQLLQ GHYIKGYPKQ YTYFLEDGKV KVSRPEGVKI IPPQSDRQKI DATA SEQUENCE VLQAHNLAHT GREATLLKIA NLYWWPNMRK DVVKQLGRCQ QCLITNASNK DATA SEQUENCE ASGPILRPDR PQKPFDKFFI DYIGPLPPSQ GYLYVLVVVD GMTGFTWLYP DATA SEQUENCE TKAPSTSATV KSLNVLTSIA IPKVIHSDQG AAFTSSTFAE WAKERGIHLE DATA SEQUENCE FSTPYHPQSH GKVERKNSDI KRLLTKLLVG RPTKWYDLLP VVQLALNNTY DATA SEQUENCE SPVLKYTPHQ LLFGIDSNTP FANQDTLDLT REEELSLLQE IRTSLYHPST DATA SEQUENCE PPASSRSWSP VVGQLVQERV ARPASLRPRW HKPSTVLKVL NPRTVVILDH DATA SEQUENCE LGNNRTVSID NLKPTSHQ 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.828 176.870 -0.071 0.000 1.165 8 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 8 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 9 D N 0.495 120.859 120.400 -0.060 0.000 2.264 9 D HA 0.120 4.761 4.640 0.000 0.000 0.208 9 D C 2.044 178.311 176.300 -0.054 0.000 0.966 9 D CA 1.580 55.549 54.000 -0.052 0.000 0.864 9 D CB 0.355 41.131 40.800 -0.040 0.000 0.933 9 D HN 0.788 nan 8.370 nan 0.000 0.499 10 A N 1.517 124.305 122.820 -0.054 0.000 1.832 10 A HA -0.187 4.133 4.320 0.000 0.000 0.214 10 A C 2.435 179.976 177.584 -0.072 0.000 1.200 10 A CA 2.571 54.576 52.037 -0.053 0.000 0.610 10 A CB -1.100 17.872 19.000 -0.046 0.000 0.842 10 A HN 0.272 nan 8.150 nan 0.000 0.444 11 E N -0.665 119.485 120.200 -0.083 0.000 2.058 11 E HA -0.162 4.189 4.350 0.000 0.000 0.194 11 E C 1.787 178.266 176.600 -0.201 0.000 0.997 11 E CA 1.743 58.070 56.400 -0.122 0.000 0.801 11 E CB -0.899 28.750 29.700 -0.086 0.000 0.746 11 E HN 0.399 nan 8.360 nan 0.000 0.450 12 L N 1.304 122.423 121.223 -0.173 0.000 2.362 12 L HA -0.027 4.313 4.340 0.000 0.000 0.219 12 L C 2.055 178.838 176.870 -0.145 0.000 1.134 12 L CA 1.475 56.199 54.840 -0.194 0.000 0.807 12 L CB -0.148 41.842 42.059 -0.115 0.000 0.927 12 L HN 0.343 nan 8.230 nan 0.000 0.447 13 D N -0.675 119.664 120.400 -0.102 0.000 2.084 13 D HA -0.173 4.468 4.640 0.000 0.000 0.199 13 D C 2.019 178.287 176.300 -0.054 0.000 0.981 13 D CA 0.934 54.898 54.000 -0.060 0.000 0.841 13 D CB 0.198 40.975 40.800 -0.038 0.000 0.997 13 D HN 0.205 nan 8.370 nan 0.000 0.454 14 Q N 0.169 119.936 119.800 -0.055 0.000 2.268 14 Q HA -0.156 4.184 4.340 0.000 0.000 0.210 14 Q C 2.003 177.983 176.000 -0.033 0.000 0.988 14 Q CA 0.693 56.492 55.803 -0.006 0.000 0.883 14 Q CB -0.222 28.501 28.738 -0.025 0.000 0.911 14 Q HN 0.217 nan 8.270 nan 0.000 0.430 15 L N -0.758 120.370 121.223 -0.157 0.000 2.072 15 L HA -0.065 4.276 4.340 0.000 0.000 0.205 15 L C 1.734 178.535 176.870 -0.115 0.000 1.079 15 L CA 1.340 56.028 54.840 -0.254 0.000 0.752 15 L CB -0.229 41.510 42.059 -0.532 0.000 0.906 15 L HN 0.261 nan 8.230 nan 0.000 0.436 16 L N -0.424 120.762 121.223 -0.062 0.000 2.131 16 L HA -0.237 4.104 4.340 0.000 0.000 0.210 16 L C 2.659 179.550 176.870 0.035 0.000 1.092 16 L CA 1.657 56.510 54.840 0.021 0.000 0.759 16 L CB -0.509 41.565 42.059 0.024 0.000 0.903 16 L HN 0.557 nan 8.230 nan 0.000 0.435 17 Q N -0.382 119.422 119.800 0.008 0.000 2.230 17 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 17 Q C 1.289 177.242 176.000 -0.079 0.000 0.963 17 Q CA 1.154 56.946 55.803 -0.018 0.000 0.866 17 Q CB 0.083 28.820 28.738 -0.002 0.000 0.931 17 Q HN 0.405 nan 8.270 nan 0.000 0.452 18 G N 0.326 109.091 108.800 -0.059 0.000 2.148 18 G HA2 -0.176 3.784 3.960 0.000 0.000 0.157 18 G HA3 -0.176 3.784 3.960 0.000 0.000 0.157 18 G C -0.522 174.334 174.900 -0.073 0.000 1.012 18 G CA -0.073 45.003 45.100 -0.039 0.000 0.677 18 G HN 0.534 nan 8.290 nan 0.000 0.506 19 H N -1.263 117.834 119.070 0.045 0.000 2.544 19 H HA 0.548 5.105 4.556 0.000 0.000 0.365 19 H C -0.146 175.235 175.328 0.088 0.000 1.268 19 H CA -0.222 55.866 56.048 0.067 0.000 1.400 19 H CB 0.806 30.589 29.762 0.036 0.000 1.538 19 H HN 0.242 nan 8.280 nan 0.000 0.597 20 Y N 1.208 121.607 120.300 0.165 0.000 2.326 20 Y HA 0.352 4.902 4.550 0.000 0.000 0.337 20 Y C -1.285 174.660 175.900 0.075 0.000 1.023 20 Y CA -0.769 57.394 58.100 0.105 0.000 1.143 20 Y CB 0.132 38.658 38.460 0.111 0.000 1.183 20 Y HN 0.359 nan 8.280 nan 0.000 0.485 21 I N 6.080 126.255 120.570 -0.658 0.000 2.474 21 I HA 0.266 4.436 4.170 0.000 0.000 0.294 21 I C -0.390 175.273 176.117 -0.756 0.000 1.005 21 I CA -0.975 60.016 61.300 -0.516 0.000 1.113 21 I CB 1.705 39.542 38.000 -0.271 0.000 1.289 21 I HN 0.496 nan 8.210 nan 0.000 0.436 22 K N 4.139 124.323 120.400 -0.360 0.000 2.472 22 K HA 0.275 4.595 4.320 0.000 0.000 0.280 22 K C 1.010 177.609 176.600 -0.001 0.000 1.028 22 K CA 1.280 57.505 56.287 -0.104 0.000 1.045 22 K CB -0.043 32.499 32.500 0.070 0.000 0.902 22 K HN 0.929 nan 8.250 nan 0.000 0.478 23 G N 3.799 112.630 108.800 0.052 0.000 2.313 23 G HA2 -0.256 3.705 3.960 0.000 0.000 0.215 23 G HA3 -0.256 3.705 3.960 0.000 0.000 0.215 23 G C -0.615 174.321 174.900 0.060 0.000 1.023 23 G CA -0.244 44.864 45.100 0.014 0.000 0.626 23 G HN 0.623 nan 8.290 nan 0.000 0.503 24 Y N 2.788 123.160 120.300 0.121 0.000 2.454 24 Y HA 0.518 5.069 4.550 0.000 0.000 0.345 24 Y C -2.008 174.084 175.900 0.319 0.000 0.970 24 Y CA -2.118 56.139 58.100 0.262 0.000 1.204 24 Y CB 1.131 39.578 38.460 -0.021 0.000 1.122 24 Y HN 0.013 nan 8.280 nan 0.000 0.514 25 P HA 0.052 nan 4.420 nan 0.000 0.264 25 P C 0.679 178.315 177.300 0.560 0.000 1.193 25 P CA 0.144 63.557 63.100 0.521 0.000 0.763 25 P CB 0.819 32.810 31.700 0.487 0.000 0.810 26 K N 3.081 123.768 120.400 0.478 0.000 2.288 26 K HA -0.176 4.145 4.320 0.000 0.000 0.201 26 K C 1.634 178.372 176.600 0.230 0.000 1.048 26 K CA 1.766 58.301 56.287 0.413 0.000 0.956 26 K CB -1.196 31.511 32.500 0.345 0.000 0.746 26 K HN 0.796 nan 8.250 nan 0.000 0.461 27 Q N -1.540 118.302 119.800 0.069 0.000 2.472 27 Q HA 0.053 4.393 4.340 0.000 0.000 0.208 27 Q C -0.307 175.503 176.000 -0.317 0.000 0.958 27 Q CA 0.093 55.806 55.803 -0.151 0.000 0.932 27 Q CB -0.446 28.134 28.738 -0.264 0.000 1.007 27 Q HN 0.655 nan 8.270 nan 0.000 0.508 28 Y N 1.562 121.807 120.300 -0.092 0.000 2.419 28 Y HA 0.319 4.869 4.550 0.000 0.000 0.328 28 Y C 0.363 176.027 175.900 -0.393 0.000 1.162 28 Y CA -0.952 56.973 58.100 -0.292 0.000 1.174 28 Y CB 1.567 39.729 38.460 -0.496 0.000 1.228 28 Y HN -0.047 nan 8.280 nan 0.000 0.473 29 T N -0.568 113.907 114.554 -0.130 0.000 2.767 29 T HA 0.496 4.847 4.350 0.000 0.000 0.288 29 T C -1.123 173.543 174.700 -0.056 0.000 0.963 29 T CA -0.708 61.366 62.100 -0.044 0.000 1.019 29 T CB -0.129 68.772 68.868 0.054 0.000 0.923 29 T HN 0.365 nan 8.240 nan 0.000 0.468 30 Y N 3.335 123.761 120.300 0.210 0.000 2.341 30 Y HA 0.627 5.177 4.550 0.000 0.000 0.337 30 Y C -0.038 175.994 175.900 0.220 0.000 1.014 30 Y CA -1.483 56.703 58.100 0.143 0.000 1.111 30 Y CB 1.039 39.536 38.460 0.061 0.000 1.194 30 Y HN 0.824 nan 8.280 nan 0.000 0.462 31 F N 0.655 120.702 119.950 0.162 0.000 2.643 31 F HA 0.744 5.272 4.527 0.000 0.000 0.314 31 F C -1.875 173.976 175.800 0.084 0.000 1.096 31 F CA -1.641 56.417 58.000 0.098 0.000 0.953 31 F CB 1.140 40.175 39.000 0.059 0.000 1.345 31 F HN 0.350 nan 8.300 nan 0.000 0.468 32 L N 1.502 122.869 121.223 0.240 0.000 2.357 32 L HA 0.673 5.014 4.340 0.000 0.000 0.273 32 L C -0.778 176.234 176.870 0.237 0.000 1.080 32 L CA -0.087 54.836 54.840 0.138 0.000 0.803 32 L CB 1.517 43.636 42.059 0.099 0.000 1.174 32 L HN 0.923 nan 8.230 nan 0.000 0.443 33 E N 3.254 123.541 120.200 0.144 0.000 2.478 33 E HA 0.058 4.408 4.350 0.000 0.000 0.293 33 E C -1.036 175.618 176.600 0.090 0.000 1.011 33 E CA -0.446 56.051 56.400 0.162 0.000 0.834 33 E CB 0.989 30.859 29.700 0.283 0.000 1.226 33 E HN 0.846 nan 8.360 nan 0.000 0.419 34 D N 2.292 122.737 120.400 0.076 0.000 3.070 34 D HA -0.253 4.387 4.640 0.000 0.000 0.220 34 D C 0.642 176.968 176.300 0.043 0.000 1.176 34 D CA 1.854 55.886 54.000 0.053 0.000 0.924 34 D CB -0.744 40.086 40.800 0.051 0.000 1.124 34 D HN 0.999 nan 8.370 nan 0.000 0.411 35 G N -0.136 108.690 108.800 0.044 0.000 2.144 35 G HA2 -0.284 3.677 3.960 0.000 0.000 0.218 35 G HA3 -0.284 3.677 3.960 0.000 0.000 0.218 35 G C 0.104 175.022 174.900 0.030 0.000 0.988 35 G CA 0.629 45.749 45.100 0.034 0.000 0.659 35 G HN 0.401 nan 8.290 nan 0.000 0.522 36 K N -0.564 119.854 120.400 0.030 0.000 2.477 36 K HA 0.658 4.978 4.320 0.000 0.000 0.255 36 K C 0.025 176.622 176.600 -0.005 0.000 0.952 36 K CA -0.778 55.523 56.287 0.024 0.000 0.826 36 K CB 2.868 35.393 32.500 0.043 0.000 1.331 36 K HN 0.083 nan 8.250 nan 0.000 0.437 37 V N 3.605 123.519 119.914 -0.000 0.000 2.508 37 V HA 0.195 4.315 4.120 0.000 0.000 0.281 37 V C 0.029 176.080 176.094 -0.072 0.000 1.041 37 V CA 0.048 62.330 62.300 -0.030 0.000 1.016 37 V CB 0.513 32.343 31.823 0.012 0.000 0.984 37 V HN 0.619 nan 8.190 nan 0.000 0.478 38 K N 3.312 123.533 120.400 -0.299 0.000 2.279 38 K HA 0.907 5.227 4.320 0.000 0.000 0.238 38 K C -1.356 174.992 176.600 -0.421 0.000 1.084 38 K CA -0.930 55.097 56.287 -0.432 0.000 0.885 38 K CB 2.602 34.630 32.500 -0.786 0.000 1.319 38 K HN 0.373 nan 8.250 nan 0.000 0.494 39 V N -0.125 119.595 119.914 -0.323 0.000 2.966 39 V HA 0.184 4.304 4.120 0.000 0.000 0.288 39 V C -1.702 174.312 176.094 -0.133 0.000 1.380 39 V CA -0.479 61.697 62.300 -0.206 0.000 0.966 39 V CB 2.143 33.865 31.823 -0.168 0.000 1.115 39 V HN 0.752 nan 8.190 nan 0.000 0.436 40 S N 6.709 122.376 115.700 -0.056 0.000 2.464 40 S HA 0.592 5.062 4.470 0.000 0.000 0.313 40 S C -0.098 174.445 174.600 -0.095 0.000 1.078 40 S CA -0.560 57.647 58.200 0.011 0.000 1.096 40 S CB -0.216 63.059 63.200 0.126 0.000 1.032 40 S HN 0.707 nan 8.310 nan 0.000 0.498 41 R N 3.588 123.970 120.500 -0.196 0.000 2.643 41 R HA 0.351 4.692 4.340 0.000 0.000 0.272 41 R C -1.722 174.516 176.300 -0.103 0.000 0.995 41 R CA -2.179 53.737 56.100 -0.308 0.000 1.032 41 R CB 0.388 30.386 30.300 -0.503 0.000 1.126 41 R HN 0.287 nan 8.270 nan 0.000 0.505 42 P HA -0.232 nan 4.420 nan 0.000 0.217 42 P C 0.297 177.589 177.300 -0.013 0.000 1.158 42 P CA 1.535 64.641 63.100 0.009 0.000 0.887 42 P CB 0.288 32.007 31.700 0.030 0.000 0.792 43 E N -1.060 119.122 120.200 -0.031 0.000 2.153 43 E HA 0.154 4.505 4.350 0.000 0.000 0.194 43 E C 1.368 177.956 176.600 -0.019 0.000 0.988 43 E CA 1.217 57.605 56.400 -0.020 0.000 0.811 43 E CB -0.551 29.139 29.700 -0.018 0.000 0.746 43 E HN 0.336 nan 8.360 nan 0.000 0.466 44 G N -1.460 107.322 108.800 -0.030 0.000 2.345 44 G HA2 0.163 4.123 3.960 0.000 0.000 0.285 44 G HA3 0.163 4.123 3.960 0.000 0.000 0.285 44 G C -1.552 173.335 174.900 -0.021 0.000 1.297 44 G CA -0.653 44.438 45.100 -0.016 0.000 0.875 44 G HN -0.036 nan 8.290 nan 0.000 0.506 45 V N 2.067 121.983 119.914 0.005 0.000 2.406 45 V HA 0.526 4.646 4.120 0.000 0.000 0.272 45 V C -0.277 175.812 176.094 -0.008 0.000 1.043 45 V CA -0.380 61.930 62.300 0.017 0.000 0.915 45 V CB 1.125 33.000 31.823 0.085 0.000 0.988 45 V HN 0.560 nan 8.190 nan 0.000 0.466 46 K N 4.738 125.133 120.400 -0.009 0.000 2.318 46 K HA 0.617 4.937 4.320 0.000 0.000 0.249 46 K C -0.709 175.933 176.600 0.070 0.000 0.942 46 K CA -0.844 55.461 56.287 0.030 0.000 0.808 46 K CB 2.794 35.367 32.500 0.121 0.000 1.189 46 K HN 0.418 nan 8.250 nan 0.000 0.428 47 I N 2.493 123.116 120.570 0.089 0.000 2.496 47 I HA 0.166 4.337 4.170 0.000 0.000 0.285 47 I C 0.387 176.757 176.117 0.421 0.000 1.080 47 I CA -0.151 61.267 61.300 0.196 0.000 1.404 47 I CB 0.375 38.492 38.000 0.195 0.000 1.403 47 I HN 0.284 nan 8.210 nan 0.000 0.539 48 I N 8.964 129.737 120.570 0.337 0.000 2.291 48 I HA 0.263 4.433 4.170 0.000 0.000 0.290 48 I C -2.051 174.209 176.117 0.239 0.000 1.050 48 I CA -1.860 59.680 61.300 0.401 0.000 1.245 48 I CB 0.564 38.820 38.000 0.426 0.000 1.405 48 I HN 0.305 nan 8.210 nan 0.000 0.478 49 P HA 0.233 nan 4.420 nan 0.000 0.274 49 P C -2.577 174.637 177.300 -0.144 0.000 1.231 49 P CA -1.781 61.275 63.100 -0.073 0.000 0.790 49 P CB -0.033 31.467 31.700 -0.333 0.000 0.951 50 P HA -0.026 nan 4.420 nan 0.000 0.266 50 P C 1.205 178.356 177.300 -0.247 0.000 1.195 50 P CA 0.181 63.195 63.100 -0.144 0.000 0.768 50 P CB 0.626 32.259 31.700 -0.112 0.000 0.838 51 Q N 2.254 121.919 119.800 -0.225 0.000 2.197 51 Q HA -0.215 4.126 4.340 0.000 0.000 0.211 51 Q C 1.854 177.692 176.000 -0.270 0.000 0.993 51 Q CA 2.741 58.375 55.803 -0.282 0.000 0.883 51 Q CB -0.438 28.195 28.738 -0.174 0.000 0.916 51 Q HN 0.641 nan 8.270 nan 0.000 0.418 52 S N -0.531 115.051 115.700 -0.196 0.000 2.507 52 S HA -0.098 4.372 4.470 0.000 0.000 0.235 52 S C 1.052 175.541 174.600 -0.185 0.000 0.988 52 S CA 1.137 59.240 58.200 -0.163 0.000 0.944 52 S CB 0.133 63.263 63.200 -0.115 0.000 0.762 52 S HN 0.211 nan 8.310 nan 0.000 0.526 53 D N 1.065 121.319 120.400 -0.243 0.000 2.392 53 D HA 0.232 4.872 4.640 0.000 0.000 0.206 53 D C 2.044 178.139 176.300 -0.343 0.000 1.046 53 D CA 0.142 53.992 54.000 -0.250 0.000 0.865 53 D CB 0.003 40.661 40.800 -0.235 0.000 0.969 53 D HN 0.371 nan 8.370 nan 0.000 0.509 54 R N 0.479 120.683 120.500 -0.492 0.000 2.073 54 R HA -0.128 4.212 4.340 0.000 0.000 0.234 54 R C 2.196 178.281 176.300 -0.358 0.000 1.134 54 R CA 1.253 56.931 56.100 -0.704 0.000 0.952 54 R CB -0.163 29.459 30.300 -1.131 0.000 0.850 54 R HN 0.214 nan 8.270 nan 0.000 0.433 55 Q N 1.422 121.075 119.800 -0.245 0.000 2.077 55 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 55 Q C 2.039 177.980 176.000 -0.098 0.000 0.989 55 Q CA 1.851 57.574 55.803 -0.134 0.000 0.853 55 Q CB -0.062 28.609 28.738 -0.112 0.000 0.907 55 Q HN 0.151 nan 8.270 nan 0.000 0.418 56 K N 0.035 120.367 120.400 -0.113 0.000 2.152 56 K HA -0.148 4.172 4.320 0.000 0.000 0.206 56 K C 1.981 178.546 176.600 -0.059 0.000 1.048 56 K CA 1.427 57.667 56.287 -0.078 0.000 0.933 56 K CB -0.094 32.356 32.500 -0.083 0.000 0.721 56 K HN 0.366 nan 8.250 nan 0.000 0.447 57 I N 0.254 120.769 120.570 -0.092 0.000 2.162 57 I HA -0.251 3.919 4.170 0.000 0.000 0.238 57 I C 2.210 178.356 176.117 0.047 0.000 1.076 57 I CA 0.717 61.990 61.300 -0.045 0.000 1.353 57 I CB -0.256 37.642 38.000 -0.169 0.000 1.063 57 I HN -0.077 nan 8.210 nan 0.000 0.408 58 V N 1.040 121.003 119.914 0.082 0.000 2.278 58 V HA -0.322 3.798 4.120 0.000 0.000 0.251 58 V C 2.472 178.598 176.094 0.053 0.000 1.062 58 V CA 1.935 64.292 62.300 0.094 0.000 1.038 58 V CB -0.704 31.172 31.823 0.088 0.000 0.646 58 V HN 0.358 nan 8.190 nan 0.000 0.447 59 L N -0.370 120.866 121.223 0.020 0.000 2.017 59 L HA -0.213 4.127 4.340 0.000 0.000 0.208 59 L C 2.545 179.429 176.870 0.023 0.000 1.073 59 L CA 1.979 56.832 54.840 0.021 0.000 0.745 59 L CB -0.636 41.420 42.059 -0.004 0.000 0.894 59 L HN 0.342 nan 8.230 nan 0.000 0.432 60 Q N -1.148 118.661 119.800 0.015 0.000 2.084 60 Q HA -0.181 4.160 4.340 0.000 0.000 0.202 60 Q C 2.245 178.248 176.000 0.005 0.000 0.978 60 Q CA 1.563 57.371 55.803 0.008 0.000 0.844 60 Q CB -0.328 28.424 28.738 0.022 0.000 0.898 60 Q HN 0.686 nan 8.270 nan 0.000 0.426 61 A N 0.541 123.382 122.820 0.036 0.000 1.845 61 A HA -0.277 4.043 4.320 0.000 0.000 0.215 61 A C 1.815 179.396 177.584 -0.006 0.000 1.195 61 A CA 2.000 54.057 52.037 0.033 0.000 0.616 61 A CB -1.020 18.020 19.000 0.066 0.000 0.832 61 A HN 0.519 nan 8.150 nan 0.000 0.443 62 H N 0.289 119.313 119.070 -0.077 0.000 2.352 62 H HA -0.103 4.453 4.556 0.000 0.000 0.299 62 H C 1.643 176.819 175.328 -0.253 0.000 1.097 62 H CA 2.049 58.021 56.048 -0.127 0.000 1.311 62 H CB -0.146 29.547 29.762 -0.116 0.000 1.377 62 H HN 0.405 nan 8.280 nan 0.000 0.504 63 N N 0.184 118.689 118.700 -0.326 0.000 2.520 63 N HA -0.079 4.661 4.740 0.000 0.000 0.185 63 N C 1.792 177.090 175.510 -0.353 0.000 1.068 63 N CA 0.669 53.405 53.050 -0.524 0.000 0.911 63 N CB -0.149 38.191 38.487 -0.246 0.000 0.961 63 N HN 0.433 nan 8.380 nan 0.000 0.446 64 L N -0.289 120.803 121.223 -0.219 0.000 2.017 64 L HA -0.112 4.228 4.340 0.000 0.000 0.208 64 L C 1.481 178.289 176.870 -0.105 0.000 1.073 64 L CA 1.530 56.300 54.840 -0.116 0.000 0.745 64 L CB -0.175 41.841 42.059 -0.071 0.000 0.894 64 L HN 0.123 nan 8.230 nan 0.000 0.432 65 A N -3.549 119.183 122.820 -0.145 0.000 2.624 65 A HA 0.179 4.499 4.320 0.000 0.000 0.287 65 A C 0.017 177.556 177.584 -0.075 0.000 1.087 65 A CA -0.404 51.590 52.037 -0.072 0.000 0.964 65 A CB -0.185 18.791 19.000 -0.041 0.000 1.231 65 A HN 0.434 nan 8.150 nan 0.000 0.551 66 H N 1.542 120.397 119.070 -0.359 0.000 2.604 66 H HA -0.147 4.409 4.556 0.001 0.000 0.321 66 H C 0.327 175.427 175.328 -0.380 0.000 1.132 66 H CA 1.341 57.015 56.048 -0.623 0.000 1.129 66 H CB -1.834 27.780 29.762 -0.246 0.000 1.526 66 H HN 0.743 nan 8.280 nan 0.000 0.415 67 T N -2.095 112.293 114.554 -0.276 0.000 2.904 67 T HA 0.536 4.887 4.350 0.000 0.000 0.290 67 T C 1.330 176.123 174.700 0.154 0.000 1.018 67 T CA -0.273 61.819 62.100 -0.013 0.000 1.075 67 T CB 2.477 71.332 68.868 -0.022 0.000 0.986 67 T HN 0.391 nan 8.240 nan 0.000 0.523 68 G N 0.492 109.367 108.800 0.124 0.000 2.489 68 G HA2 0.211 4.171 3.960 0.000 0.000 0.271 68 G HA3 0.211 4.171 3.960 0.000 0.000 0.271 68 G C 0.886 175.828 174.900 0.070 0.000 1.427 68 G CA -0.645 44.528 45.100 0.122 0.000 1.057 68 G HN 0.833 nan 8.290 nan 0.000 0.532 69 R N -0.493 120.031 120.500 0.040 0.000 2.113 69 R HA -0.123 4.217 4.340 0.000 0.000 0.231 69 R C 2.414 178.710 176.300 -0.007 0.000 1.129 69 R CA 2.074 58.173 56.100 -0.002 0.000 0.915 69 R CB -0.501 29.801 30.300 0.004 0.000 0.837 69 R HN 0.570 nan 8.270 nan 0.000 0.430 70 E N 0.101 120.301 120.200 -0.000 0.000 2.051 70 E HA -0.158 4.192 4.350 0.000 0.000 0.192 70 E C 1.881 178.477 176.600 -0.006 0.000 0.991 70 E CA 1.383 57.778 56.400 -0.009 0.000 0.799 70 E CB -0.418 29.280 29.700 -0.003 0.000 0.748 70 E HN 0.486 nan 8.360 nan 0.000 0.449 71 A N 0.809 123.633 122.820 0.006 0.000 2.015 71 A HA -0.125 4.195 4.320 0.000 0.000 0.219 71 A C 2.396 179.982 177.584 0.003 0.000 1.163 71 A CA 1.874 53.913 52.037 0.004 0.000 0.646 71 A CB -0.675 18.330 19.000 0.009 0.000 0.806 71 A HN 0.234 nan 8.150 nan 0.000 0.448 72 T N -0.027 114.536 114.554 0.015 0.000 2.732 72 T HA -0.087 4.263 4.350 0.000 0.000 0.261 72 T C 1.873 176.568 174.700 -0.008 0.000 1.040 72 T CA 1.348 63.460 62.100 0.021 0.000 1.145 72 T CB -0.396 68.511 68.868 0.064 0.000 0.866 72 T HN 0.359 nan 8.240 nan 0.000 0.427 73 L N 0.984 122.187 121.223 -0.034 0.000 2.013 73 L HA -0.052 4.288 4.340 0.000 0.000 0.212 73 L C 2.161 178.996 176.870 -0.059 0.000 1.073 73 L CA 1.603 56.399 54.840 -0.074 0.000 0.753 73 L CB -0.547 41.455 42.059 -0.094 0.000 0.890 73 L HN 0.210 nan 8.230 nan 0.000 0.432 74 L N -0.576 120.626 121.223 -0.035 0.000 2.187 74 L HA -0.214 4.126 4.340 0.000 0.000 0.213 74 L C 2.615 179.476 176.870 -0.015 0.000 1.100 74 L CA 1.050 55.874 54.840 -0.025 0.000 0.765 74 L CB -0.649 41.401 42.059 -0.016 0.000 0.904 74 L HN 0.232 nan 8.230 nan 0.000 0.437 75 K N 0.132 120.529 120.400 -0.006 0.000 2.031 75 K HA -0.060 4.260 4.320 0.000 0.000 0.205 75 K C 2.095 178.713 176.600 0.031 0.000 1.049 75 K CA 1.370 57.663 56.287 0.009 0.000 0.939 75 K CB -0.292 32.217 32.500 0.015 0.000 0.717 75 K HN 0.283 nan 8.250 nan 0.000 0.438 76 I N 1.249 121.843 120.570 0.040 0.000 2.127 76 I HA -0.274 3.897 4.170 0.000 0.000 0.241 76 I C 2.405 178.564 176.117 0.069 0.000 1.075 76 I CA 1.370 62.733 61.300 0.105 0.000 1.334 76 I CB -0.482 37.527 38.000 0.015 0.000 1.040 76 I HN 0.054 nan 8.210 nan 0.000 0.405 77 A N 0.756 123.561 122.820 -0.024 0.000 2.131 77 A HA -0.216 4.105 4.320 0.000 0.000 0.220 77 A C 1.961 179.535 177.584 -0.018 0.000 1.158 77 A CA 1.692 53.712 52.037 -0.027 0.000 0.665 77 A CB -0.737 18.238 19.000 -0.042 0.000 0.795 77 A HN 0.447 nan 8.150 nan 0.000 0.460 78 N N -0.135 118.548 118.700 -0.028 0.000 2.149 78 N HA -0.096 4.644 4.740 0.000 0.000 0.188 78 N C 1.397 176.837 175.510 -0.116 0.000 1.019 78 N CA 1.543 54.562 53.050 -0.052 0.000 0.857 78 N CB -0.234 38.228 38.487 -0.041 0.000 0.997 78 N HN 0.580 nan 8.380 nan 0.000 0.426 79 L N -2.239 118.850 121.223 -0.222 0.000 2.642 79 L HA 0.216 4.557 4.340 0.000 0.000 0.233 79 L C -0.334 176.172 176.870 -0.606 0.000 1.077 79 L CA 0.068 54.596 54.840 -0.519 0.000 0.879 79 L CB 0.227 41.746 42.059 -0.900 0.000 1.151 79 L HN -0.028 nan 8.230 nan 0.000 0.495 80 Y N -1.740 118.611 120.300 0.084 0.000 2.598 80 Y HA 0.467 5.017 4.550 0.000 0.000 0.340 80 Y C -0.944 175.040 175.900 0.141 0.000 1.038 80 Y CA -1.302 56.888 58.100 0.150 0.000 1.100 80 Y CB 1.580 40.188 38.460 0.246 0.000 1.281 80 Y HN -0.118 nan 8.280 nan 0.000 0.488 81 W N 2.846 124.290 121.300 0.240 0.000 3.129 81 W HA 0.587 5.247 4.660 0.000 0.000 0.333 81 W C -2.232 174.442 176.519 0.259 0.000 1.141 81 W CA -1.145 56.238 57.345 0.064 0.000 1.224 81 W CB 1.368 30.831 29.460 0.004 0.000 1.393 81 W HN 0.629 nan 8.180 nan 0.000 0.499 82 W N 4.458 125.106 121.300 -1.087 0.000 2.959 82 W HA 0.787 5.447 4.660 0.000 0.000 0.358 82 W C -3.087 172.352 176.519 -1.801 0.000 1.228 82 W CA -2.535 54.093 57.345 -1.196 0.000 1.183 82 W CB 0.027 29.215 29.460 -0.453 0.000 1.467 82 W HN 0.151 nan 8.180 nan 0.000 0.578 83 P HA 0.142 nan 4.420 nan 0.000 0.276 83 P C -0.501 176.580 177.300 -0.366 0.000 1.230 83 P CA 0.283 62.990 63.100 -0.656 0.000 0.776 83 P CB 0.514 31.952 31.700 -0.437 0.000 0.888 84 N N 1.587 120.084 118.700 -0.339 0.000 2.738 84 N HA -0.182 4.558 4.740 0.000 0.000 0.249 84 N C 0.750 176.109 175.510 -0.251 0.000 1.047 84 N CA 0.620 53.544 53.050 -0.211 0.000 0.707 84 N CB -1.511 36.919 38.487 -0.096 0.000 0.937 84 N HN 0.542 nan 8.380 nan 0.000 0.545 85 M N -0.042 119.234 119.600 -0.539 0.000 2.108 85 M HA -0.171 4.309 4.480 0.000 0.000 0.261 85 M C 2.122 178.240 176.300 -0.302 0.000 1.066 85 M CA 1.890 56.774 55.300 -0.693 0.000 1.107 85 M CB -0.128 31.835 32.600 -1.062 0.000 1.356 85 M HN 0.237 nan 8.290 nan 0.000 0.406 86 R N 0.049 120.408 120.500 -0.234 0.000 2.120 86 R HA -0.100 4.241 4.340 0.000 0.000 0.234 86 R C 2.129 178.372 176.300 -0.094 0.000 1.123 86 R CA 1.137 57.150 56.100 -0.144 0.000 0.975 86 R CB -0.234 29.999 30.300 -0.111 0.000 0.866 86 R HN 0.366 nan 8.270 nan 0.000 0.446 87 K N 0.374 120.729 120.400 -0.076 0.000 2.103 87 K HA -0.167 4.153 4.320 0.000 0.000 0.207 87 K C 1.397 177.979 176.600 -0.030 0.000 1.048 87 K CA 1.514 57.775 56.287 -0.044 0.000 0.930 87 K CB -0.018 32.464 32.500 -0.030 0.000 0.716 87 K HN 0.196 nan 8.250 nan 0.000 0.444 88 D N 0.108 120.514 120.400 0.011 0.000 2.194 88 D HA -0.085 4.555 4.640 0.000 0.000 0.204 88 D C 1.959 178.254 176.300 -0.009 0.000 0.964 88 D CA 0.710 54.737 54.000 0.045 0.000 0.846 88 D CB 0.031 40.961 40.800 0.216 0.000 0.962 88 D HN -0.062 nan 8.370 nan 0.000 0.490 89 V N 0.926 120.816 119.914 -0.041 0.000 2.295 89 V HA -0.196 3.924 4.120 0.000 0.000 0.246 89 V C 2.683 178.675 176.094 -0.169 0.000 1.049 89 V CA 1.031 63.278 62.300 -0.089 0.000 1.024 89 V CB -0.379 31.387 31.823 -0.094 0.000 0.648 89 V HN 0.040 nan 8.190 nan 0.000 0.447 90 V N -0.135 119.678 119.914 -0.167 0.000 2.490 90 V HA -0.292 3.828 4.120 0.000 0.000 0.250 90 V C 2.421 178.375 176.094 -0.234 0.000 1.061 90 V CA 2.173 64.323 62.300 -0.250 0.000 1.064 90 V CB -0.721 31.024 31.823 -0.130 0.000 0.670 90 V HN 0.545 nan 8.190 nan 0.000 0.461 91 K N -0.490 119.827 120.400 -0.138 0.000 2.063 91 K HA -0.235 4.085 4.320 0.000 0.000 0.208 91 K C 2.330 178.846 176.600 -0.140 0.000 1.048 91 K CA 1.519 57.742 56.287 -0.107 0.000 0.928 91 K CB -0.040 32.419 32.500 -0.068 0.000 0.713 91 K HN 0.385 nan 8.250 nan 0.000 0.442 92 Q N 0.631 120.328 119.800 -0.172 0.000 2.049 92 Q HA -0.082 4.258 4.340 0.000 0.000 0.198 92 Q C 2.303 178.119 176.000 -0.307 0.000 0.971 92 Q CA 1.052 56.732 55.803 -0.205 0.000 0.833 92 Q CB -0.305 28.313 28.738 -0.200 0.000 0.896 92 Q HN 0.371 nan 8.270 nan 0.000 0.434 93 L N -0.174 120.790 121.223 -0.432 0.000 2.013 93 L HA -0.184 4.156 4.340 0.000 0.000 0.212 93 L C 2.309 179.028 176.870 -0.252 0.000 1.073 93 L CA 1.486 56.030 54.840 -0.493 0.000 0.753 93 L CB -1.105 40.483 42.059 -0.785 0.000 0.890 93 L HN 0.286 nan 8.230 nan 0.000 0.432 94 G N -0.339 108.330 108.800 -0.218 0.000 2.470 94 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 94 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 94 G C 1.665 176.551 174.900 -0.024 0.000 1.121 94 G CA 0.302 45.403 45.100 0.001 0.000 0.766 94 G HN 0.353 nan 8.290 nan 0.000 0.553 95 R N -1.074 119.385 120.500 -0.069 0.000 2.397 95 R HA 0.144 4.484 4.340 0.000 0.000 0.241 95 R C 0.057 176.337 176.300 -0.033 0.000 0.914 95 R CA -0.313 55.759 56.100 -0.046 0.000 1.071 95 R CB 0.050 30.320 30.300 -0.050 0.000 1.116 95 R HN 0.236 nan 8.270 nan 0.000 0.524 96 C N 2.609 121.883 119.300 -0.043 0.000 2.345 96 C HA 0.105 4.565 4.460 0.000 0.000 0.349 96 C C 1.890 176.908 174.990 0.047 0.000 1.130 96 C CA -0.408 58.626 59.018 0.028 0.000 1.574 96 C CB -0.110 27.667 27.740 0.063 0.000 2.108 96 C HN 0.454 nan 8.230 nan 0.000 0.516 97 Q N 2.603 122.424 119.800 0.035 0.000 2.096 97 Q HA -0.243 4.098 4.340 0.000 0.000 0.208 97 Q C 2.086 178.097 176.000 0.017 0.000 0.993 97 Q CA 2.395 58.208 55.803 0.017 0.000 0.862 97 Q CB -0.064 28.682 28.738 0.013 0.000 0.915 97 Q HN 0.911 nan 8.270 nan 0.000 0.416 98 Q N -1.585 118.224 119.800 0.015 0.000 2.084 98 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 98 Q C 2.372 178.353 176.000 -0.031 0.000 0.978 98 Q CA 1.631 57.404 55.803 -0.051 0.000 0.844 98 Q CB -0.237 28.390 28.738 -0.185 0.000 0.898 98 Q HN 0.443 nan 8.270 nan 0.000 0.426 99 C N 0.199 119.531 119.300 0.054 0.000 2.446 99 C HA -0.079 4.382 4.460 0.000 0.000 0.277 99 C C 2.464 177.484 174.990 0.049 0.000 1.275 99 C CA 0.460 59.537 59.018 0.098 0.000 1.727 99 C CB -0.902 26.975 27.740 0.228 0.000 2.010 99 C HN 0.500 nan 8.230 nan 0.000 0.486 100 L N 1.165 122.406 121.223 0.029 0.000 2.083 100 L HA -0.116 4.224 4.340 0.000 0.000 0.209 100 L C 2.274 179.127 176.870 -0.028 0.000 1.083 100 L CA 1.693 56.520 54.840 -0.022 0.000 0.752 100 L CB -0.526 41.519 42.059 -0.025 0.000 0.899 100 L HN 0.511 nan 8.230 nan 0.000 0.433 101 I N -5.404 115.183 120.570 0.030 0.000 3.860 101 I HA 0.038 4.209 4.170 0.000 0.000 0.319 101 I C 1.586 177.810 176.117 0.178 0.000 1.279 101 I CA 0.391 61.755 61.300 0.106 0.000 1.220 101 I CB 0.032 38.079 38.000 0.078 0.000 1.027 101 I HN -0.045 nan 8.210 nan 0.000 0.428 102 T N 0.025 114.648 114.554 0.114 0.000 3.056 102 T HA 0.194 4.544 4.350 0.000 0.000 0.241 102 T C 0.791 175.584 174.700 0.156 0.000 1.006 102 T CA -0.144 62.028 62.100 0.119 0.000 1.115 102 T CB -0.155 68.731 68.868 0.031 0.000 0.939 102 T HN 0.215 nan 8.240 nan 0.000 0.462 103 N N 2.185 120.939 118.700 0.091 0.000 2.374 103 N HA 0.370 5.110 4.740 0.000 0.000 0.241 103 N C 0.011 175.581 175.510 0.100 0.000 1.262 103 N CA 0.035 53.126 53.050 0.069 0.000 0.880 103 N CB 0.330 38.828 38.487 0.018 0.000 1.105 103 N HN 0.419 nan 8.380 nan 0.000 0.438 104 A N 0.694 123.583 122.820 0.114 0.000 2.313 104 A HA 0.308 4.628 4.320 0.000 0.000 0.261 104 A C 0.732 178.294 177.584 -0.035 0.000 1.090 104 A CA -0.315 51.816 52.037 0.158 0.000 0.807 104 A CB 0.217 19.302 19.000 0.142 0.000 1.055 104 A HN 0.565 nan 8.150 nan 0.000 0.492 105 S N -0.307 115.358 115.700 -0.058 0.000 2.632 105 S HA 0.315 4.785 4.470 0.000 0.000 0.267 105 S C 0.528 175.094 174.600 -0.055 0.000 1.276 105 S CA -0.043 58.060 58.200 -0.161 0.000 0.998 105 S CB 0.122 63.207 63.200 -0.192 0.000 0.953 105 S HN 0.883 nan 8.310 nan 0.000 0.547 106 N N 1.094 119.745 118.700 -0.081 0.000 2.305 106 N HA 0.248 4.988 4.740 0.000 0.000 0.248 106 N C -1.486 174.017 175.510 -0.012 0.000 1.290 106 N CA -0.461 52.574 53.050 -0.026 0.000 0.873 106 N CB 0.039 38.510 38.487 -0.027 0.000 1.261 106 N HN 0.255 nan 8.380 nan 0.000 0.504 107 K N 0.574 120.962 120.400 -0.019 0.000 2.292 107 K HA 0.740 5.060 4.320 0.000 0.000 0.257 107 K C -0.538 176.184 176.600 0.203 0.000 0.940 107 K CA -0.532 55.795 56.287 0.067 0.000 0.811 107 K CB 2.289 34.799 32.500 0.018 0.000 1.120 107 K HN 0.256 nan 8.250 nan 0.000 0.428 108 A N 1.793 124.745 122.820 0.219 0.000 2.351 108 A HA 0.381 4.701 4.320 0.000 0.000 0.257 108 A C -0.070 177.678 177.584 0.273 0.000 1.087 108 A CA -0.346 51.824 52.037 0.222 0.000 0.798 108 A CB 0.340 19.417 19.000 0.128 0.000 1.033 108 A HN 0.685 nan 8.150 nan 0.000 0.488 109 S N 0.103 115.909 115.700 0.177 0.000 2.559 109 S HA 0.319 4.790 4.470 0.000 0.000 0.282 109 S C 1.086 175.616 174.600 -0.117 0.000 1.336 109 S CA 0.290 58.454 58.200 -0.060 0.000 1.037 109 S CB 0.362 63.560 63.200 -0.003 0.000 0.853 109 S HN 1.154 nan 8.310 nan 0.000 0.523 110 G N 2.236 110.879 108.800 -0.262 0.000 2.636 110 G HA2 0.343 4.303 3.960 0.000 0.000 0.246 110 G HA3 0.343 4.303 3.960 0.000 0.000 0.246 110 G C -2.582 172.267 174.900 -0.084 0.000 1.216 110 G CA -1.056 43.948 45.100 -0.160 0.000 0.854 110 G HN 0.468 nan 8.290 nan 0.000 0.572 111 P HA 0.121 nan 4.420 nan 0.000 0.268 111 P C 0.679 177.967 177.300 -0.020 0.000 1.204 111 P CA -0.080 63.006 63.100 -0.023 0.000 0.768 111 P CB 0.640 32.331 31.700 -0.015 0.000 0.842 112 I N 0.353 120.921 120.570 -0.004 0.000 2.948 112 I HA 0.085 4.255 4.170 0.000 0.000 0.290 112 I C 0.042 176.162 176.117 0.005 0.000 1.226 112 I CA -0.221 61.083 61.300 0.008 0.000 1.413 112 I CB -0.247 37.761 38.000 0.013 0.000 1.352 112 I HN 0.135 nan 8.210 nan 0.000 0.597 113 L N 4.641 125.874 121.223 0.018 0.000 2.375 113 L HA 0.431 4.771 4.340 0.000 0.000 0.271 113 L C 0.238 177.123 176.870 0.025 0.000 1.107 113 L CA -0.680 54.175 54.840 0.024 0.000 0.806 113 L CB 0.611 42.691 42.059 0.036 0.000 1.146 113 L HN 0.577 nan 8.230 nan 0.000 0.447 114 R N 2.165 122.686 120.500 0.035 0.000 2.575 114 R HA 0.356 4.696 4.340 0.000 0.000 0.281 114 R C -2.424 173.973 176.300 0.161 0.000 1.272 114 R CA -2.287 53.833 56.100 0.033 0.000 1.417 114 R CB 0.055 30.307 30.300 -0.081 0.000 1.121 114 R HN 0.291 nan 8.270 nan 0.000 0.583 115 P HA -0.044 nan 4.420 nan 0.000 0.269 115 P C -0.126 177.283 177.300 0.182 0.000 1.211 115 P CA 0.097 63.276 63.100 0.130 0.000 0.781 115 P CB 0.664 32.432 31.700 0.114 0.000 0.877 116 D N 0.980 121.400 120.400 0.033 0.000 2.399 116 D HA 0.032 4.672 4.640 0.000 0.000 0.241 116 D C 0.672 176.981 176.300 0.014 0.000 1.133 116 D CA 0.177 54.100 54.000 -0.127 0.000 0.890 116 D CB 0.418 41.124 40.800 -0.156 0.000 1.201 116 D HN 0.235 nan 8.370 nan 0.000 0.432 117 R N 2.149 122.647 120.500 -0.002 0.000 2.489 117 R HA 0.127 4.468 4.340 0.000 0.000 0.287 117 R C -2.162 174.161 176.300 0.038 0.000 1.053 117 R CA -1.068 55.076 56.100 0.073 0.000 1.036 117 R CB 0.179 30.527 30.300 0.081 0.000 0.966 117 R HN 0.128 nan 8.270 nan 0.000 0.432 118 P HA -0.096 nan 4.420 nan 0.000 0.264 118 P C -0.272 177.038 177.300 0.018 0.000 1.179 118 P CA 0.372 63.501 63.100 0.050 0.000 0.763 118 P CB 0.565 32.312 31.700 0.079 0.000 0.806 119 Q N 1.153 120.953 119.800 -0.000 0.000 2.172 119 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 119 Q C 0.110 176.102 176.000 -0.014 0.000 0.964 119 Q CA 1.339 57.134 55.803 -0.013 0.000 0.855 119 Q CB 0.142 28.869 28.738 -0.019 0.000 0.918 119 Q HN 0.454 nan 8.270 nan 0.000 0.444 120 K N -0.017 120.379 120.400 -0.007 0.000 2.385 120 K HA 0.396 4.717 4.320 0.000 0.000 0.248 120 K C -2.739 173.847 176.600 -0.022 0.000 0.955 120 K CA -2.325 53.957 56.287 -0.009 0.000 0.816 120 K CB 1.913 34.421 32.500 0.013 0.000 1.250 120 K HN -0.249 nan 8.250 nan 0.000 0.434 121 P HA 0.018 nan 4.420 nan 0.000 0.266 121 P C -0.614 176.615 177.300 -0.117 0.000 1.195 121 P CA 0.329 63.282 63.100 -0.245 0.000 0.768 121 P CB 0.056 31.511 31.700 -0.409 0.000 0.838 122 F N -0.958 119.051 119.950 0.098 0.000 2.748 122 F HA -0.276 4.251 4.527 0.000 0.000 0.370 122 F C 1.341 177.024 175.800 -0.195 0.000 0.620 122 F CA 0.729 58.676 58.000 -0.089 0.000 1.233 122 F CB -1.980 36.955 39.000 -0.108 0.000 1.708 122 F HN 0.279 nan 8.300 nan 0.000 0.298 123 D N 0.657 121.069 120.400 0.020 0.000 2.097 123 D HA -0.042 4.599 4.640 0.000 0.000 0.195 123 D C 1.034 177.287 176.300 -0.079 0.000 0.989 123 D CA 1.655 55.639 54.000 -0.027 0.000 0.827 123 D CB 0.088 40.886 40.800 -0.004 0.000 0.966 123 D HN 0.381 nan 8.370 nan 0.000 0.456 124 K N -0.467 119.904 120.400 -0.049 0.000 2.513 124 K HA 0.235 4.556 4.320 0.000 0.000 0.251 124 K C -1.567 175.093 176.600 0.099 0.000 0.939 124 K CA -0.559 55.670 56.287 -0.097 0.000 0.793 124 K CB 1.418 33.837 32.500 -0.135 0.000 1.241 124 K HN -0.299 nan 8.250 nan 0.000 0.431 125 F N 3.271 123.123 119.950 -0.162 0.000 2.443 125 F HA 0.481 5.008 4.527 0.000 0.000 0.335 125 F C -0.220 175.401 175.800 -0.299 0.000 1.104 125 F CA -1.159 56.785 58.000 -0.094 0.000 1.013 125 F CB 0.826 39.818 39.000 -0.013 0.000 1.136 125 F HN 0.330 nan 8.300 nan 0.000 0.470 126 F N 4.078 124.153 119.950 0.208 0.000 2.420 126 F HA 0.601 5.128 4.527 0.000 0.000 0.342 126 F C 0.339 176.150 175.800 0.019 0.000 1.113 126 F CA -0.853 57.203 58.000 0.093 0.000 1.059 126 F CB 1.252 40.284 39.000 0.055 0.000 1.128 126 F HN 0.274 nan 8.300 nan 0.000 0.475 127 I N -0.304 120.300 120.570 0.057 0.000 2.785 127 I HA 0.880 5.051 4.170 0.000 0.000 0.302 127 I C -1.610 174.404 176.117 -0.171 0.000 1.069 127 I CA -0.620 60.614 61.300 -0.110 0.000 1.045 127 I CB 2.454 40.300 38.000 -0.257 0.000 1.236 127 I HN 0.456 nan 8.210 nan 0.000 0.429 128 D N 2.156 122.505 120.400 -0.085 0.000 2.694 128 D HA 0.435 5.075 4.640 0.000 0.000 0.260 128 D C -2.054 174.267 176.300 0.035 0.000 1.250 128 D CA -0.301 53.751 54.000 0.085 0.000 0.763 128 D CB 1.700 42.598 40.800 0.163 0.000 1.311 128 D HN 0.555 nan 8.370 nan 0.000 0.420 129 Y N 0.499 120.945 120.300 0.242 0.000 2.420 129 Y HA 0.626 5.177 4.550 0.000 0.000 0.334 129 Y C 0.094 176.102 175.900 0.181 0.000 1.094 129 Y CA -0.648 57.576 58.100 0.206 0.000 1.126 129 Y CB 1.561 40.120 38.460 0.166 0.000 1.217 129 Y HN 0.221 nan 8.280 nan 0.000 0.462 130 I N 2.258 123.025 120.570 0.328 0.000 2.441 130 I HA 0.728 4.898 4.170 0.000 0.000 0.295 130 I C 0.280 176.495 176.117 0.163 0.000 0.994 130 I CA -0.046 61.353 61.300 0.164 0.000 1.144 130 I CB 1.548 39.554 38.000 0.011 0.000 1.314 130 I HN 0.805 nan 8.210 nan 0.000 0.445 131 G N 6.337 115.149 108.800 0.020 0.000 2.347 131 G HA2 0.042 4.002 3.960 0.000 0.000 0.341 131 G HA3 0.042 4.002 3.960 0.000 0.000 0.341 131 G C -3.170 171.594 174.900 -0.226 0.000 1.287 131 G CA -1.039 43.886 45.100 -0.292 0.000 0.984 131 G HN 0.421 nan 8.290 nan 0.000 0.526 132 P HA 0.577 nan 4.420 nan 0.000 0.274 132 P C -0.261 176.814 177.300 -0.374 0.000 1.231 132 P CA -0.192 62.431 63.100 -0.794 0.000 0.790 132 P CB 0.992 32.411 31.700 -0.469 0.000 0.951 133 L N 2.109 123.151 121.223 -0.302 0.000 2.303 133 L HA 0.490 4.830 4.340 0.000 0.000 0.266 133 L C -2.168 174.756 176.870 0.090 0.000 1.011 133 L CA -2.762 51.985 54.840 -0.155 0.000 0.818 133 L CB 1.535 43.338 42.059 -0.427 0.000 1.326 133 L HN 0.211 nan 8.230 nan 0.000 0.435 134 P HA 0.063 nan 4.420 nan 0.000 0.264 134 P C -2.524 174.981 177.300 0.343 0.000 1.183 134 P CA -0.853 62.372 63.100 0.208 0.000 0.763 134 P CB -0.503 31.314 31.700 0.194 0.000 0.807 135 P HA 0.002 nan 4.420 nan 0.000 0.261 135 P C -0.127 177.199 177.300 0.044 0.000 1.173 135 P CA 0.820 64.003 63.100 0.138 0.000 0.760 135 P CB 0.333 32.065 31.700 0.054 0.000 0.783 136 S N 2.882 118.517 115.700 -0.108 0.000 2.733 136 S HA 0.135 4.605 4.470 0.000 0.000 0.294 136 S C -0.317 174.112 174.600 -0.285 0.000 1.149 136 S CA -0.421 57.557 58.200 -0.370 0.000 1.034 136 S CB 0.147 62.712 63.200 -1.058 0.000 1.015 136 S HN 0.465 nan 8.310 nan 0.000 0.486 137 Q N 2.528 122.183 119.800 -0.242 0.000 2.411 137 Q HA -0.246 4.095 4.340 0.000 0.000 0.305 137 Q C 0.952 176.836 176.000 -0.193 0.000 1.273 137 Q CA 1.075 56.729 55.803 -0.249 0.000 0.895 137 Q CB -2.128 26.306 28.738 -0.506 0.000 1.198 137 Q HN 1.649 nan 8.270 nan 0.000 0.470 138 G N -1.471 107.231 108.800 -0.163 0.000 2.162 138 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 138 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 138 G C -0.275 174.466 174.900 -0.266 0.000 0.976 138 G CA 0.617 45.589 45.100 -0.213 0.000 0.655 138 G HN 0.423 nan 8.290 nan 0.000 0.533 139 Y N -1.086 119.191 120.300 -0.037 0.000 2.361 139 Y HA 0.686 5.237 4.550 0.001 0.000 0.332 139 Y C 1.390 177.495 175.900 0.341 0.000 1.101 139 Y CA -0.756 57.432 58.100 0.147 0.000 1.137 139 Y CB 1.505 40.059 38.460 0.157 0.000 1.207 139 Y HN -0.043 nan 8.280 nan 0.000 0.463 140 L N 1.341 122.915 121.223 0.586 0.000 2.948 140 L HA 0.287 4.627 4.340 0.000 0.000 0.259 140 L C -0.935 176.012 176.870 0.130 0.000 1.136 140 L CA -0.031 55.032 54.840 0.371 0.000 0.959 140 L CB 0.531 42.668 42.059 0.130 0.000 1.370 140 L HN 0.556 nan 8.230 nan 0.000 0.552 141 Y N -0.747 119.796 120.300 0.406 0.000 2.602 141 Y HA 0.610 5.160 4.550 0.000 0.000 0.342 141 Y C -0.251 175.855 175.900 0.343 0.000 1.029 141 Y CA -1.116 57.152 58.100 0.279 0.000 1.080 141 Y CB 2.267 40.860 38.460 0.222 0.000 1.284 141 Y HN -0.448 nan 8.280 nan 0.000 0.485 142 V N 2.930 123.077 119.914 0.388 0.000 2.487 142 V HA 0.313 4.433 4.120 0.000 0.000 0.298 142 V C -0.971 175.267 176.094 0.240 0.000 1.028 142 V CA -0.787 61.675 62.300 0.270 0.000 0.860 142 V CB 1.806 33.652 31.823 0.037 0.000 0.991 142 V HN 0.510 nan 8.190 nan 0.000 0.427 143 L N 6.691 128.000 121.223 0.145 0.000 2.290 143 L HA 0.617 4.957 4.340 0.000 0.000 0.284 143 L C -0.428 176.447 176.870 0.010 0.000 1.078 143 L CA 0.397 55.119 54.840 -0.196 0.000 0.815 143 L CB 1.357 43.300 42.059 -0.195 0.000 1.162 143 L HN 0.462 nan 8.230 nan 0.000 0.435 144 V N 6.098 125.978 119.914 -0.056 0.000 2.409 144 V HA 0.480 4.601 4.120 0.000 0.000 0.291 144 V C -0.444 175.669 176.094 0.031 0.000 1.020 144 V CA -0.685 61.628 62.300 0.023 0.000 0.848 144 V CB 1.649 33.478 31.823 0.009 0.000 0.990 144 V HN 0.514 nan 8.190 nan 0.000 0.430 145 V N 5.667 125.644 119.914 0.105 0.000 2.409 145 V HA 0.520 4.640 4.120 0.000 0.000 0.291 145 V C -0.266 175.887 176.094 0.097 0.000 1.020 145 V CA -0.578 61.758 62.300 0.059 0.000 0.848 145 V CB 1.870 33.701 31.823 0.015 0.000 0.990 145 V HN 0.597 nan 8.190 nan 0.000 0.430 146 V N 3.519 123.476 119.914 0.072 0.000 2.444 146 V HA 0.322 4.442 4.120 0.000 0.000 0.294 146 V C -0.256 175.947 176.094 0.181 0.000 1.022 146 V CA -0.649 61.723 62.300 0.120 0.000 0.850 146 V CB 1.907 33.804 31.823 0.123 0.000 0.992 146 V HN 0.976 nan 8.190 nan 0.000 0.426 147 D N 3.877 124.392 120.400 0.193 0.000 2.417 147 D HA 0.277 4.917 4.640 0.000 0.000 0.250 147 D C 1.404 177.869 176.300 0.275 0.000 1.166 147 D CA 0.843 55.023 54.000 0.299 0.000 0.881 147 D CB 1.788 42.734 40.800 0.244 0.000 1.164 147 D HN 0.579 nan 8.370 nan 0.000 0.467 148 G N 3.807 112.819 108.800 0.353 0.000 2.440 148 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 148 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 148 G C 1.281 176.294 174.900 0.187 0.000 1.154 148 G CA 0.476 45.791 45.100 0.357 0.000 0.767 148 G HN 0.541 nan 8.290 nan 0.000 0.552 149 M N 1.453 121.121 119.600 0.113 0.000 2.193 149 M HA -0.032 4.449 4.480 0.000 0.000 0.265 149 M C 2.624 178.936 176.300 0.021 0.000 1.071 149 M CA 2.217 57.545 55.300 0.047 0.000 1.140 149 M CB -0.736 31.863 32.600 -0.002 0.000 1.369 149 M HN 0.381 nan 8.290 nan 0.000 0.423 150 T N -3.625 110.932 114.554 0.006 0.000 3.040 150 T HA 0.295 4.645 4.350 0.000 0.000 0.252 150 T C 1.537 176.253 174.700 0.028 0.000 1.064 150 T CA 1.053 63.146 62.100 -0.012 0.000 1.110 150 T CB -0.010 68.815 68.868 -0.071 0.000 0.921 150 T HN 0.569 nan 8.240 nan 0.000 0.480 151 G N 1.060 109.889 108.800 0.048 0.000 2.199 151 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 151 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 151 G C -0.031 174.854 174.900 -0.026 0.000 0.982 151 G CA -0.004 45.107 45.100 0.017 0.000 0.632 151 G HN 0.674 nan 8.290 nan 0.000 0.529 152 F N 2.802 122.647 119.950 -0.175 0.000 2.608 152 F HA 0.478 5.005 4.527 0.000 0.000 0.380 152 F C 0.620 176.177 175.800 -0.405 0.000 1.083 152 F CA 1.308 59.105 58.000 -0.338 0.000 1.266 152 F CB 0.783 39.507 39.000 -0.460 0.000 1.076 152 F HN 0.031 nan 8.300 nan 0.000 0.574 153 T N 6.208 120.288 114.554 -0.789 0.000 2.861 153 T HA 0.271 4.622 4.350 0.000 0.000 0.287 153 T C -1.114 173.279 174.700 -0.513 0.000 1.003 153 T CA -0.480 61.380 62.100 -0.401 0.000 0.977 153 T CB 0.952 69.650 68.868 -0.283 0.000 0.996 153 T HN 0.480 nan 8.240 nan 0.000 0.448 154 W N 3.345 124.574 121.300 -0.118 0.000 2.573 154 W HA 0.606 5.266 4.660 0.000 0.000 0.326 154 W C -0.983 175.435 176.519 -0.169 0.000 1.049 154 W CA -0.868 56.410 57.345 -0.111 0.000 1.220 154 W CB 1.371 30.888 29.460 0.096 0.000 1.373 154 W HN 0.312 nan 8.180 nan 0.000 0.507 155 L N 3.482 124.601 121.223 -0.174 0.000 2.341 155 L HA 0.485 4.826 4.340 0.000 0.000 0.278 155 L C -1.320 175.289 176.870 -0.436 0.000 1.005 155 L CA -1.017 53.718 54.840 -0.176 0.000 0.818 155 L CB 1.297 43.273 42.059 -0.139 0.000 1.259 155 L HN 0.282 nan 8.230 nan 0.000 0.418 156 Y N 3.023 123.367 120.300 0.072 0.000 2.346 156 Y HA 0.398 4.948 4.550 0.000 0.000 0.332 156 Y C -2.292 173.686 175.900 0.130 0.000 0.985 156 Y CA -2.442 55.706 58.100 0.081 0.000 1.112 156 Y CB 1.974 40.491 38.460 0.094 0.000 1.170 156 Y HN 0.366 nan 8.280 nan 0.000 0.447 157 P HA 0.176 nan 4.420 nan 0.000 0.280 157 P C -0.334 177.221 177.300 0.426 0.000 1.244 157 P CA -0.085 63.190 63.100 0.292 0.000 0.784 157 P CB 1.663 33.328 31.700 -0.059 0.000 0.913 158 T N -0.983 113.966 114.554 0.657 0.000 2.864 158 T HA 0.428 4.778 4.350 0.000 0.000 0.289 158 T C 0.770 175.880 174.700 0.684 0.000 1.082 158 T CA -0.747 61.755 62.100 0.670 0.000 1.009 158 T CB 1.834 70.990 68.868 0.480 0.000 1.234 158 T HN 0.167 nan 8.240 nan 0.000 0.526 159 K N -0.195 120.427 120.400 0.371 0.000 2.356 159 K HA 0.567 4.887 4.320 0.000 0.000 0.195 159 K C 0.577 177.285 176.600 0.180 0.000 1.037 159 K CA 0.364 56.765 56.287 0.189 0.000 1.014 159 K CB 0.453 32.939 32.500 -0.023 0.000 0.815 159 K HN 0.774 nan 8.250 nan 0.000 0.507 160 A N 0.987 123.808 122.820 0.003 0.000 2.612 160 A HA 0.389 4.709 4.320 0.000 0.000 0.293 160 A C -2.765 174.328 177.584 -0.819 0.000 1.075 160 A CA -1.173 50.630 52.037 -0.390 0.000 0.680 160 A CB 1.126 19.970 19.000 -0.261 0.000 1.279 160 A HN -0.154 nan 8.150 nan 0.000 0.411 161 P HA 0.168 nan 4.420 nan 0.000 0.212 161 P C -0.020 176.695 177.300 -0.975 0.000 1.816 161 P CA 0.203 62.295 63.100 -1.679 0.000 0.944 161 P CB -0.371 30.453 31.700 -1.459 0.000 1.896 162 S N -1.165 114.170 115.700 -0.609 0.000 2.646 162 S HA 0.289 4.759 4.470 0.000 0.000 0.276 162 S C 1.389 175.832 174.600 -0.261 0.000 1.222 162 S CA -0.255 57.730 58.200 -0.358 0.000 1.014 162 S CB 0.557 63.622 63.200 -0.226 0.000 0.991 162 S HN 0.033 nan 8.310 nan 0.000 0.533 163 T N 2.133 116.553 114.554 -0.223 0.000 2.684 163 T HA -0.160 4.190 4.350 0.000 0.000 0.267 163 T C 2.272 176.917 174.700 -0.090 0.000 1.036 163 T CA 2.126 64.129 62.100 -0.160 0.000 1.148 163 T CB -0.825 68.001 68.868 -0.070 0.000 0.863 163 T HN 0.905 nan 8.240 nan 0.000 0.436 164 S N 1.911 117.570 115.700 -0.068 0.000 2.368 164 S HA -0.029 4.441 4.470 0.000 0.000 0.225 164 S C 2.387 176.968 174.600 -0.031 0.000 1.030 164 S CA 1.135 59.313 58.200 -0.036 0.000 0.999 164 S CB -0.593 62.594 63.200 -0.022 0.000 0.844 164 S HN 0.493 nan 8.310 nan 0.000 0.459 165 A N 1.203 124.012 122.820 -0.019 0.000 2.014 165 A HA 0.072 4.392 4.320 0.000 0.000 0.218 165 A C 2.343 179.951 177.584 0.040 0.000 1.163 165 A CA 1.713 53.775 52.037 0.042 0.000 0.652 165 A CB -1.369 17.683 19.000 0.086 0.000 0.808 165 A HN 0.599 nan 8.150 nan 0.000 0.449 166 T N -0.379 114.182 114.554 0.012 0.000 2.737 166 T HA -0.103 4.248 4.350 0.000 0.000 0.265 166 T C 1.900 176.478 174.700 -0.202 0.000 1.038 166 T CA 1.577 63.651 62.100 -0.045 0.000 1.144 166 T CB -0.384 68.435 68.868 -0.081 0.000 0.866 166 T HN 0.149 nan 8.240 nan 0.000 0.434 167 V N 1.817 121.585 119.914 -0.243 0.000 2.295 167 V HA -0.190 3.930 4.120 0.000 0.000 0.246 167 V C 2.500 178.461 176.094 -0.222 0.000 1.049 167 V CA 1.562 63.597 62.300 -0.442 0.000 1.024 167 V CB -0.515 31.091 31.823 -0.361 0.000 0.648 167 V HN 0.481 nan 8.190 nan 0.000 0.447 168 K N 0.144 120.484 120.400 -0.099 0.000 2.074 168 K HA -0.183 4.137 4.320 0.000 0.000 0.209 168 K C 2.381 178.928 176.600 -0.088 0.000 1.048 168 K CA 1.918 58.184 56.287 -0.034 0.000 0.926 168 K CB -0.407 32.106 32.500 0.021 0.000 0.713 168 K HN 0.419 nan 8.250 nan 0.000 0.444 169 S N 1.479 117.061 115.700 -0.197 0.000 2.355 169 S HA -0.035 4.435 4.470 0.000 0.000 0.222 169 S C 1.999 176.280 174.600 -0.532 0.000 1.031 169 S CA 0.920 58.809 58.200 -0.518 0.000 0.993 169 S CB -0.171 62.614 63.200 -0.692 0.000 0.859 169 S HN 0.196 nan 8.310 nan 0.000 0.453 170 L N 1.685 122.716 121.223 -0.320 0.000 2.217 170 L HA -0.066 4.274 4.340 0.000 0.000 0.211 170 L C 2.047 178.978 176.870 0.102 0.000 1.107 170 L CA 0.629 55.395 54.840 -0.124 0.000 0.783 170 L CB -0.683 41.310 42.059 -0.109 0.000 0.919 170 L HN 0.255 nan 8.230 nan 0.000 0.442 171 N N 0.040 118.812 118.700 0.120 0.000 2.104 171 N HA -0.152 4.588 4.740 0.000 0.000 0.190 171 N C 1.895 177.461 175.510 0.092 0.000 1.024 171 N CA 1.152 54.311 53.050 0.182 0.000 0.853 171 N CB -0.439 38.153 38.487 0.175 0.000 1.008 171 N HN 0.095 nan 8.380 nan 0.000 0.424 172 V N 1.245 121.181 119.914 0.037 0.000 2.407 172 V HA -0.154 3.966 4.120 0.000 0.000 0.248 172 V C 2.241 178.394 176.094 0.098 0.000 1.055 172 V CA 1.048 63.400 62.300 0.086 0.000 1.049 172 V CB -0.426 31.483 31.823 0.144 0.000 0.662 172 V HN 0.226 nan 8.190 nan 0.000 0.455 173 L N 1.023 122.259 121.223 0.023 0.000 2.095 173 L HA -0.056 4.285 4.340 0.000 0.000 0.204 173 L C 2.514 179.366 176.870 -0.029 0.000 1.080 173 L CA 2.663 57.484 54.840 -0.031 0.000 0.759 173 L CB -1.216 40.720 42.059 -0.206 0.000 0.914 173 L HN 0.521 nan 8.230 nan 0.000 0.439 174 T N -4.062 110.509 114.554 0.029 0.000 3.160 174 T HA -0.010 4.341 4.350 0.000 0.000 0.257 174 T C 1.814 176.506 174.700 -0.013 0.000 1.147 174 T CA 0.882 62.991 62.100 0.015 0.000 1.064 174 T CB -0.694 68.208 68.868 0.057 0.000 0.949 174 T HN 0.302 nan 8.240 nan 0.000 0.526 175 S N 1.288 117.002 115.700 0.023 0.000 2.420 175 S HA -0.044 4.427 4.470 0.000 0.000 0.237 175 S C 1.676 176.280 174.600 0.006 0.000 1.023 175 S CA 0.923 59.137 58.200 0.024 0.000 0.991 175 S CB -0.313 62.925 63.200 0.063 0.000 0.792 175 S HN 0.434 nan 8.310 nan 0.000 0.488 176 I N 0.276 120.850 120.570 0.008 0.000 2.429 176 I HA 0.314 4.484 4.170 0.000 0.000 0.247 176 I C 1.008 177.038 176.117 -0.145 0.000 1.099 176 I CA 0.236 61.545 61.300 0.015 0.000 1.422 176 I CB -1.236 36.858 38.000 0.157 0.000 1.112 176 I HN 0.202 nan 8.210 nan 0.000 0.430 177 A N 0.135 122.791 122.820 -0.274 0.000 2.608 177 A HA 0.636 4.956 4.320 0.000 0.000 0.292 177 A C -1.240 176.098 177.584 -0.409 0.000 1.066 177 A CA -0.479 51.226 52.037 -0.554 0.000 0.676 177 A CB 1.192 19.311 19.000 -1.468 0.000 1.277 177 A HN -0.044 nan 8.150 nan 0.000 0.413 178 I N 2.302 122.638 120.570 -0.391 0.000 2.404 178 I HA 0.433 4.603 4.170 0.000 0.000 0.293 178 I C -2.177 173.741 176.117 -0.331 0.000 0.992 178 I CA -1.751 59.374 61.300 -0.292 0.000 1.149 178 I CB 1.640 39.492 38.000 -0.246 0.000 1.315 178 I HN 0.491 nan 8.210 nan 0.000 0.446 179 P HA 0.349 nan 4.420 nan 0.000 0.281 179 P C 0.076 177.196 177.300 -0.301 0.000 1.249 179 P CA -0.581 62.233 63.100 -0.476 0.000 0.810 179 P CB 1.640 32.695 31.700 -1.076 0.000 1.008 180 K N 0.020 120.290 120.400 -0.215 0.000 2.025 180 K HA 0.053 4.373 4.320 0.000 0.000 0.207 180 K C 0.483 177.002 176.600 -0.135 0.000 1.049 180 K CA 1.144 57.343 56.287 -0.147 0.000 0.933 180 K CB -0.080 32.361 32.500 -0.098 0.000 0.714 180 K HN 0.269 nan 8.250 nan 0.000 0.438 181 V N 1.070 120.884 119.914 -0.166 0.000 2.876 181 V HA 0.392 4.512 4.120 0.000 0.000 0.312 181 V C -0.777 175.195 176.094 -0.203 0.000 1.085 181 V CA -0.857 61.360 62.300 -0.138 0.000 0.945 181 V CB 2.323 34.099 31.823 -0.079 0.000 1.017 181 V HN 0.068 nan 8.190 nan 0.000 0.428 182 I N 2.385 122.838 120.570 -0.195 0.000 2.468 182 I HA 0.420 4.590 4.170 0.000 0.000 0.285 182 I C -0.898 175.066 176.117 -0.256 0.000 1.039 182 I CA -0.366 60.847 61.300 -0.144 0.000 1.074 182 I CB 1.712 39.703 38.000 -0.014 0.000 1.228 182 I HN 0.769 nan 8.210 nan 0.000 0.436 183 H N 5.430 124.271 119.070 -0.382 0.000 2.457 183 H HA 0.712 5.268 4.556 0.000 0.000 0.335 183 H C -0.512 174.635 175.328 -0.302 0.000 1.115 183 H CA -0.165 55.650 56.048 -0.388 0.000 1.219 183 H CB 1.267 30.729 29.762 -0.499 0.000 1.471 183 H HN 0.630 nan 8.280 nan 0.000 0.491 184 S N 2.785 118.309 115.700 -0.293 0.000 2.656 184 S HA 0.263 4.733 4.470 0.000 0.000 0.273 184 S C -1.018 173.508 174.600 -0.123 0.000 1.168 184 S CA -0.952 57.087 58.200 -0.268 0.000 0.817 184 S CB 1.317 64.110 63.200 -0.680 0.000 1.146 184 S HN 0.768 nan 8.310 nan 0.000 0.475 185 D N -0.117 120.186 120.400 -0.162 0.000 2.414 185 D HA 0.188 4.828 4.640 0.000 0.000 0.251 185 D C 0.154 176.623 176.300 0.281 0.000 1.252 185 D CA -0.378 53.652 54.000 0.049 0.000 0.999 185 D CB -0.028 40.791 40.800 0.032 0.000 1.093 185 D HN 0.655 nan 8.370 nan 0.000 0.515 186 Q N -0.710 119.167 119.800 0.128 0.000 2.247 186 Q HA 0.271 4.611 4.340 0.000 0.000 0.234 186 Q C 0.442 176.417 176.000 -0.041 0.000 0.899 186 Q CA -0.404 55.398 55.803 -0.002 0.000 0.951 186 Q CB 0.313 28.977 28.738 -0.123 0.000 1.057 186 Q HN 0.541 nan 8.270 nan 0.000 0.444 187 G N -0.030 108.790 108.800 0.034 0.000 2.491 187 G HA2 0.162 4.122 3.960 0.000 0.000 0.238 187 G HA3 0.162 4.122 3.960 0.000 0.000 0.238 187 G C 1.031 175.815 174.900 -0.194 0.000 1.277 187 G CA 0.172 45.208 45.100 -0.107 0.000 0.851 187 G HN 0.361 nan 8.290 nan 0.000 0.573 188 A N 2.313 125.010 122.820 -0.205 0.000 1.954 188 A HA -0.131 4.189 4.320 0.000 0.000 0.222 188 A C 2.760 180.179 177.584 -0.275 0.000 1.199 188 A CA 3.025 54.941 52.037 -0.201 0.000 0.657 188 A CB -0.803 18.086 19.000 -0.184 0.000 0.823 188 A HN 1.553 nan 8.150 nan 0.000 0.463 189 A N -2.061 120.458 122.820 -0.502 0.000 2.015 189 A HA 0.172 4.493 4.320 0.000 0.000 0.219 189 A C 1.611 178.825 177.584 -0.616 0.000 1.163 189 A CA 1.452 53.106 52.037 -0.639 0.000 0.646 189 A CB -0.492 17.972 19.000 -0.894 0.000 0.806 189 A HN 0.531 nan 8.150 nan 0.000 0.448 190 F N -0.570 119.278 119.950 -0.170 0.000 2.721 190 F HA 0.117 4.645 4.527 0.001 0.000 0.301 190 F C 2.165 178.150 175.800 0.308 0.000 1.096 190 F CA 0.962 58.883 58.000 -0.131 0.000 1.308 190 F CB -0.429 38.576 39.000 0.009 0.000 1.086 190 F HN 0.233 nan 8.300 nan 0.000 0.587 191 T N -3.286 111.394 114.554 0.210 0.000 3.001 191 T HA 0.115 4.465 4.350 0.000 0.000 0.251 191 T C 0.967 175.716 174.700 0.082 0.000 1.040 191 T CA 0.229 62.362 62.100 0.055 0.000 0.985 191 T CB -0.594 68.157 68.868 -0.195 0.000 1.011 191 T HN 0.096 nan 8.240 nan 0.000 0.509 192 S N 2.148 117.908 115.700 0.100 0.000 2.568 192 S HA 0.147 4.618 4.470 0.000 0.000 0.282 192 S C 1.601 176.295 174.600 0.158 0.000 1.338 192 S CA -0.013 58.240 58.200 0.089 0.000 1.045 192 S CB 0.992 64.227 63.200 0.058 0.000 0.873 192 S HN 0.474 nan 8.310 nan 0.000 0.516 193 S N 2.447 118.209 115.700 0.103 0.000 2.399 193 S HA -0.137 4.333 4.470 0.000 0.000 0.231 193 S C 1.750 176.429 174.600 0.133 0.000 1.022 193 S CA 1.352 59.615 58.200 0.104 0.000 0.983 193 S CB -1.518 61.720 63.200 0.063 0.000 0.803 193 S HN 0.837 nan 8.310 nan 0.000 0.480 194 T N 1.750 116.387 114.554 0.138 0.000 2.720 194 T HA -0.046 4.304 4.350 0.000 0.000 0.268 194 T C 1.279 176.128 174.700 0.247 0.000 1.037 194 T CA 1.497 63.691 62.100 0.158 0.000 1.144 194 T CB -0.526 68.418 68.868 0.127 0.000 0.864 194 T HN 0.460 nan 8.240 nan 0.000 0.444 195 F N 1.910 121.934 119.950 0.124 0.000 2.206 195 F HA 0.185 4.712 4.527 0.000 0.000 0.298 195 F C 2.410 178.371 175.800 0.269 0.000 1.090 195 F CA 0.489 58.598 58.000 0.182 0.000 1.323 195 F CB -0.692 38.398 39.000 0.150 0.000 1.028 195 F HN 0.131 nan 8.300 nan 0.000 0.492 196 A N 0.025 122.957 122.820 0.186 0.000 1.908 196 A HA -0.229 4.092 4.320 0.000 0.000 0.218 196 A C 2.136 179.732 177.584 0.019 0.000 1.181 196 A CA 2.063 54.151 52.037 0.085 0.000 0.627 196 A CB -0.861 18.216 19.000 0.128 0.000 0.818 196 A HN 0.519 nan 8.150 nan 0.000 0.445 197 E N -1.772 118.466 120.200 0.064 0.000 2.047 197 E HA -0.210 4.141 4.350 0.000 0.000 0.191 197 E C 1.734 178.341 176.600 0.011 0.000 0.987 197 E CA 1.198 57.620 56.400 0.035 0.000 0.799 197 E CB -0.276 29.462 29.700 0.063 0.000 0.752 197 E HN 0.842 nan 8.360 nan 0.000 0.449 198 W N 1.442 122.668 121.300 -0.125 0.000 2.325 198 W HA -0.266 4.394 4.660 0.000 0.000 0.299 198 W C 2.172 178.549 176.519 -0.237 0.000 1.215 198 W CA 2.146 59.399 57.345 -0.154 0.000 1.244 198 W CB -0.150 29.234 29.460 -0.128 0.000 1.140 198 W HN 0.043 nan 8.180 nan 0.000 0.523 199 A N 0.326 123.015 122.820 -0.219 0.000 1.897 199 A HA -0.155 4.165 4.320 0.000 0.000 0.215 199 A C 2.091 179.458 177.584 -0.363 0.000 1.181 199 A CA 1.716 53.502 52.037 -0.419 0.000 0.620 199 A CB -0.922 17.911 19.000 -0.279 0.000 0.821 199 A HN 0.349 nan 8.150 nan 0.000 0.443 200 K N -0.096 120.171 120.400 -0.222 0.000 2.025 200 K HA -0.193 4.127 4.320 0.000 0.000 0.207 200 K C 1.845 178.326 176.600 -0.200 0.000 1.049 200 K CA 1.660 57.851 56.287 -0.160 0.000 0.933 200 K CB -0.248 32.200 32.500 -0.088 0.000 0.714 200 K HN 0.519 nan 8.250 nan 0.000 0.438 201 E N -0.054 120.010 120.200 -0.226 0.000 2.279 201 E HA -0.219 4.131 4.350 0.000 0.000 0.205 201 E C 1.335 177.751 176.600 -0.306 0.000 1.028 201 E CA 1.506 57.758 56.400 -0.246 0.000 0.830 201 E CB 0.140 29.673 29.700 -0.278 0.000 0.736 201 E HN 0.237 nan 8.360 nan 0.000 0.478 202 R N -2.486 117.774 120.500 -0.399 0.000 2.509 202 R HA 0.187 4.527 4.340 0.000 0.000 0.297 202 R C 0.831 176.952 176.300 -0.298 0.000 0.951 202 R CA 0.480 56.340 56.100 -0.399 0.000 1.103 202 R CB 1.425 31.357 30.300 -0.614 0.000 1.283 202 R HN 0.179 nan 8.270 nan 0.000 0.534 203 G N 1.435 110.089 108.800 -0.243 0.000 2.143 203 G HA2 -0.271 3.689 3.960 0.000 0.000 0.249 203 G HA3 -0.271 3.689 3.960 0.000 0.000 0.249 203 G C 0.080 174.878 174.900 -0.171 0.000 0.981 203 G CA -0.133 44.861 45.100 -0.177 0.000 0.665 203 G HN 0.204 nan 8.290 nan 0.000 0.528 204 I N 1.110 121.548 120.570 -0.220 0.000 2.371 204 I HA 0.329 4.499 4.170 0.000 0.000 0.290 204 I C 0.744 176.794 176.117 -0.112 0.000 1.028 204 I CA -0.971 60.215 61.300 -0.189 0.000 1.345 204 I CB 0.831 38.679 38.000 -0.254 0.000 1.407 204 I HN 0.244 nan 8.210 nan 0.000 0.501 205 H N 7.040 126.010 119.070 -0.165 0.000 2.690 205 H HA 0.391 4.947 4.556 0.001 0.000 0.314 205 H C -0.807 174.417 175.328 -0.174 0.000 1.069 205 H CA -0.276 55.687 56.048 -0.142 0.000 1.436 205 H CB 0.687 30.379 29.762 -0.117 0.000 1.462 205 H HN 0.442 nan 8.280 nan 0.000 0.511 206 L N 5.029 125.842 121.223 -0.683 0.000 2.290 206 L HA 0.248 4.588 4.340 0.000 0.000 0.284 206 L C 0.408 176.650 176.870 -1.046 0.000 1.078 206 L CA -0.031 54.363 54.840 -0.742 0.000 0.815 206 L CB 0.778 42.531 42.059 -0.510 0.000 1.162 206 L HN 0.671 nan 8.230 nan 0.000 0.435 207 E N 2.780 122.438 120.200 -0.905 0.000 2.171 207 E HA 0.501 4.851 4.350 0.000 0.000 0.271 207 E C -1.513 174.460 176.600 -1.045 0.000 0.916 207 E CA -0.658 55.311 56.400 -0.718 0.000 0.774 207 E CB 1.468 30.940 29.700 -0.380 0.000 1.128 207 E HN 0.241 nan 8.360 nan 0.000 0.403 208 F N 1.063 120.793 119.950 -0.368 0.000 2.480 208 F HA 0.335 4.862 4.527 0.000 0.000 0.329 208 F C 0.692 176.338 175.800 -0.256 0.000 1.091 208 F CA -0.684 57.121 58.000 -0.325 0.000 0.972 208 F CB 1.976 40.904 39.000 -0.120 0.000 1.150 208 F HN 0.244 nan 8.300 nan 0.000 0.467 209 S N 0.689 116.451 115.700 0.103 0.000 2.585 209 S HA 0.247 4.717 4.470 0.000 0.000 0.273 209 S C 0.055 174.820 174.600 0.276 0.000 1.339 209 S CA -0.752 57.672 58.200 0.374 0.000 1.028 209 S CB 0.476 64.034 63.200 0.596 0.000 0.906 209 S HN 0.723 nan 8.310 nan 0.000 0.528 210 T N 2.265 116.977 114.554 0.264 0.000 2.855 210 T HA 0.210 4.560 4.350 0.000 0.000 0.322 210 T C -2.518 172.299 174.700 0.196 0.000 1.088 210 T CA -1.200 61.011 62.100 0.186 0.000 1.104 210 T CB -0.325 68.620 68.868 0.129 0.000 0.996 210 T HN 0.352 nan 8.240 nan 0.000 0.549 211 P HA 0.112 nan 4.420 nan 0.000 0.275 211 P C -0.557 176.881 177.300 0.230 0.000 1.228 211 P CA -0.412 62.741 63.100 0.090 0.000 0.786 211 P CB -0.146 31.624 31.700 0.116 0.000 0.927 212 Y N -0.485 119.926 120.300 0.186 0.000 2.981 212 Y HA -0.240 4.310 4.550 0.000 0.000 0.204 212 Y C 0.697 176.742 175.900 0.241 0.000 1.265 212 Y CA 1.104 59.310 58.100 0.177 0.000 0.941 212 Y CB -2.519 36.012 38.460 0.118 0.000 1.254 212 Y HN 0.574 nan 8.280 nan 0.000 0.469 213 H N 0.934 120.127 119.070 0.206 0.000 2.643 213 H HA 0.143 4.699 4.556 0.000 0.000 0.229 213 H C -2.190 173.181 175.328 0.071 0.000 1.410 213 H CA -1.454 54.682 56.048 0.146 0.000 1.458 213 H CB 1.477 31.331 29.762 0.153 0.000 1.792 213 H HN 0.074 nan 8.280 nan 0.000 0.563 214 P HA -0.116 nan 4.420 nan 0.000 0.223 214 P C 1.128 178.052 177.300 -0.626 0.000 1.151 214 P CA 0.627 63.411 63.100 -0.527 0.000 0.787 214 P CB 0.548 32.069 31.700 -0.298 0.000 0.788 215 Q N 0.288 119.779 119.800 -0.514 0.000 2.197 215 Q HA -0.168 4.172 4.340 0.000 0.000 0.211 215 Q C 2.456 178.303 176.000 -0.254 0.000 0.993 215 Q CA 2.269 57.822 55.803 -0.417 0.000 0.883 215 Q CB -1.208 27.207 28.738 -0.538 0.000 0.916 215 Q HN 0.243 nan 8.270 nan 0.000 0.418 216 S N 0.027 115.661 115.700 -0.110 0.000 2.368 216 S HA -0.120 4.350 4.470 0.000 0.000 0.225 216 S C 1.019 175.668 174.600 0.082 0.000 1.030 216 S CA 1.295 59.596 58.200 0.168 0.000 0.999 216 S CB -0.328 63.145 63.200 0.456 0.000 0.844 216 S HN 0.630 nan 8.310 nan 0.000 0.459 217 H N -0.193 118.891 119.070 0.024 0.000 2.655 217 H HA 0.450 5.007 4.556 0.001 0.000 0.309 217 H C 1.427 176.612 175.328 -0.239 0.000 1.180 217 H CA 0.179 56.160 56.048 -0.111 0.000 1.087 217 H CB -0.978 28.892 29.762 0.179 0.000 1.494 217 H HN 0.284 nan 8.280 nan 0.000 0.515 218 G N 1.422 110.020 108.800 -0.337 0.000 2.475 218 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 218 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 218 G C 1.756 176.482 174.900 -0.290 0.000 1.125 218 G CA 0.193 45.116 45.100 -0.295 0.000 0.755 218 G HN 0.332 nan 8.290 nan 0.000 0.565 219 K N -0.277 119.848 120.400 -0.459 0.000 2.032 219 K HA -0.046 4.274 4.320 0.000 0.000 0.209 219 K C 2.547 179.016 176.600 -0.217 0.000 1.048 219 K CA 1.424 57.475 56.287 -0.394 0.000 0.927 219 K CB -0.546 31.569 32.500 -0.641 0.000 0.712 219 K HN 0.258 nan 8.250 nan 0.000 0.441 220 V N 1.396 121.214 119.914 -0.161 0.000 2.488 220 V HA -0.143 3.977 4.120 0.000 0.000 0.246 220 V C 1.945 178.037 176.094 -0.003 0.000 1.046 220 V CA 1.542 63.839 62.300 -0.004 0.000 1.053 220 V CB -0.086 31.811 31.823 0.123 0.000 0.679 220 V HN 0.249 nan 8.190 nan 0.000 0.458 221 E N 0.466 120.654 120.200 -0.020 0.000 2.058 221 E HA -0.272 4.078 4.350 0.000 0.000 0.194 221 E C 2.327 178.894 176.600 -0.055 0.000 0.997 221 E CA 1.671 58.052 56.400 -0.033 0.000 0.801 221 E CB -0.457 29.178 29.700 -0.108 0.000 0.746 221 E HN 0.471 nan 8.360 nan 0.000 0.450 222 R N 1.419 121.868 120.500 -0.086 0.000 2.120 222 R HA -0.124 4.216 4.340 0.000 0.000 0.234 222 R C 2.028 178.288 176.300 -0.066 0.000 1.123 222 R CA 1.680 57.732 56.100 -0.079 0.000 0.975 222 R CB -0.229 30.015 30.300 -0.093 0.000 0.866 222 R HN -0.082 nan 8.270 nan 0.000 0.446 223 K N 0.284 120.647 120.400 -0.063 0.000 2.155 223 K HA 0.014 4.334 4.320 0.000 0.000 0.203 223 K C 1.462 178.030 176.600 -0.054 0.000 1.052 223 K CA 1.405 57.656 56.287 -0.060 0.000 0.948 223 K CB -0.188 32.277 32.500 -0.058 0.000 0.728 223 K HN 0.206 nan 8.250 nan 0.000 0.448 224 N N 0.247 118.925 118.700 -0.038 0.000 2.061 224 N HA -0.197 4.543 4.740 0.000 0.000 0.193 224 N C 1.739 177.220 175.510 -0.048 0.000 1.030 224 N CA 1.563 54.592 53.050 -0.035 0.000 0.856 224 N CB -0.840 37.642 38.487 -0.009 0.000 1.023 224 N HN 0.216 nan 8.380 nan 0.000 0.424 225 S N 0.889 116.561 115.700 -0.047 0.000 2.365 225 S HA -0.161 4.309 4.470 0.000 0.000 0.225 225 S C 1.257 175.825 174.600 -0.053 0.000 1.039 225 S CA 1.495 59.666 58.200 -0.048 0.000 1.033 225 S CB -0.246 62.926 63.200 -0.047 0.000 0.887 225 S HN 0.220 nan 8.310 nan 0.000 0.447 226 D N 0.931 121.297 120.400 -0.057 0.000 2.144 226 D HA -0.014 4.626 4.640 0.000 0.000 0.200 226 D C 1.919 178.180 176.300 -0.065 0.000 0.978 226 D CA 1.007 54.971 54.000 -0.060 0.000 0.833 226 D CB -0.402 40.359 40.800 -0.066 0.000 0.961 226 D HN 0.477 nan 8.370 nan 0.000 0.470 227 I N 0.871 121.399 120.570 -0.071 0.000 2.179 227 I HA -0.260 3.911 4.170 0.000 0.000 0.242 227 I C 2.309 178.379 176.117 -0.077 0.000 1.088 227 I CA 1.198 62.451 61.300 -0.078 0.000 1.357 227 I CB -0.145 37.805 38.000 -0.083 0.000 1.051 227 I HN -0.083 nan 8.210 nan 0.000 0.409 228 K N 0.314 120.667 120.400 -0.079 0.000 2.097 228 K HA -0.178 4.142 4.320 0.000 0.000 0.205 228 K C 2.281 178.846 176.600 -0.059 0.000 1.050 228 K CA 1.084 57.322 56.287 -0.082 0.000 0.938 228 K CB -0.182 32.269 32.500 -0.081 0.000 0.718 228 K HN 0.190 nan 8.250 nan 0.000 0.442 229 R N 1.078 121.548 120.500 -0.051 0.000 2.083 229 R HA -0.159 4.181 4.340 0.000 0.000 0.237 229 R C 2.295 178.573 176.300 -0.036 0.000 1.137 229 R CA 1.298 57.373 56.100 -0.041 0.000 0.951 229 R CB -0.276 30.000 30.300 -0.040 0.000 0.851 229 R HN 0.104 nan 8.270 nan 0.000 0.434 230 L N 0.851 122.050 121.223 -0.040 0.000 2.056 230 L HA -0.053 4.288 4.340 0.000 0.000 0.207 230 L C 1.989 178.847 176.870 -0.022 0.000 1.078 230 L CA 1.507 56.327 54.840 -0.034 0.000 0.749 230 L CB -0.352 41.680 42.059 -0.044 0.000 0.901 230 L HN 0.260 nan 8.230 nan 0.000 0.433 231 L N -0.954 120.255 121.223 -0.023 0.000 2.042 231 L HA -0.255 4.085 4.340 0.000 0.000 0.210 231 L C 2.366 179.242 176.870 0.010 0.000 1.076 231 L CA 1.898 56.739 54.840 0.002 0.000 0.749 231 L CB -1.040 41.014 42.059 -0.009 0.000 0.893 231 L HN 0.304 nan 8.230 nan 0.000 0.432 232 T N -0.438 114.111 114.554 -0.009 0.000 2.652 232 T HA -0.214 4.136 4.350 0.000 0.000 0.267 232 T C 1.880 176.582 174.700 0.003 0.000 1.039 232 T CA 1.418 63.517 62.100 -0.003 0.000 1.153 232 T CB -0.123 68.735 68.868 -0.015 0.000 0.863 232 T HN 0.291 nan 8.240 nan 0.000 0.428 233 K N 0.763 121.160 120.400 -0.005 0.000 2.103 233 K HA -0.009 4.312 4.320 0.000 0.000 0.207 233 K C 2.127 178.729 176.600 0.003 0.000 1.048 233 K CA 1.093 57.377 56.287 -0.004 0.000 0.930 233 K CB -0.352 32.141 32.500 -0.012 0.000 0.716 233 K HN 0.312 nan 8.250 nan 0.000 0.444 234 L N 0.578 121.805 121.223 0.008 0.000 2.478 234 L HA -0.046 4.294 4.340 0.000 0.000 0.223 234 L C 1.761 178.646 176.870 0.025 0.000 1.140 234 L CA 0.459 55.308 54.840 0.014 0.000 0.842 234 L CB 0.001 42.069 42.059 0.015 0.000 0.953 234 L HN 0.158 nan 8.230 nan 0.000 0.452 235 L N -1.150 120.091 121.223 0.030 0.000 2.693 235 L HA 0.144 4.484 4.340 0.000 0.000 0.235 235 L C 0.589 177.478 176.870 0.030 0.000 1.127 235 L CA -0.393 54.472 54.840 0.042 0.000 0.914 235 L CB 0.710 42.806 42.059 0.063 0.000 1.193 235 L HN -0.111 nan 8.230 nan 0.000 0.502 236 V N 1.736 121.661 119.914 0.020 0.000 2.678 236 V HA -0.081 4.039 4.120 0.000 0.000 0.304 236 V C 1.601 177.704 176.094 0.015 0.000 1.086 236 V CA 1.402 63.711 62.300 0.014 0.000 1.246 236 V CB -0.051 31.777 31.823 0.007 0.000 0.861 236 V HN 0.701 nan 8.190 nan 0.000 0.491 237 G N 4.685 113.494 108.800 0.014 0.000 2.269 237 G HA2 -0.307 3.653 3.960 0.000 0.000 0.277 237 G HA3 -0.307 3.653 3.960 0.000 0.000 0.277 237 G C 0.251 175.161 174.900 0.016 0.000 1.008 237 G CA 1.034 46.142 45.100 0.013 0.000 0.774 237 G HN 0.801 nan 8.290 nan 0.000 0.511 238 R N -0.371 120.142 120.500 0.022 0.000 2.888 238 R HA 0.614 4.955 4.340 0.000 0.000 0.266 238 R C -2.538 173.781 176.300 0.032 0.000 1.020 238 R CA -2.088 54.027 56.100 0.024 0.000 0.963 238 R CB 1.213 31.529 30.300 0.026 0.000 1.197 238 R HN 0.082 nan 8.270 nan 0.000 0.481 239 P HA -0.018 nan 4.420 nan 0.000 0.268 239 P C 0.087 177.422 177.300 0.059 0.000 1.205 239 P CA -0.110 63.013 63.100 0.038 0.000 0.771 239 P CB 0.530 32.246 31.700 0.026 0.000 0.858 240 T N -1.996 112.608 114.554 0.083 0.000 4.612 240 T HA 0.186 4.536 4.350 0.000 0.000 0.226 240 T C 0.792 175.597 174.700 0.175 0.000 0.789 240 T CA -0.413 61.774 62.100 0.145 0.000 0.896 240 T CB -1.435 67.537 68.868 0.173 0.000 1.419 240 T HN 0.528 nan 8.240 nan 0.000 0.898 241 K N 2.856 123.312 120.400 0.094 0.000 2.155 241 K HA 0.256 4.576 4.320 0.000 0.000 0.240 241 K C 1.011 177.641 176.600 0.050 0.000 1.193 241 K CA -0.655 55.637 56.287 0.009 0.000 1.104 241 K CB -1.216 31.283 32.500 -0.001 0.000 1.558 241 K HN 0.905 nan 8.250 nan 0.000 0.313 242 W N -0.292 121.054 121.300 0.077 0.000 2.584 242 W HA -0.124 4.537 4.660 0.001 0.000 0.264 242 W C 1.266 177.827 176.519 0.070 0.000 1.264 242 W CA 0.408 57.787 57.345 0.057 0.000 1.306 242 W CB -0.449 29.035 29.460 0.040 0.000 1.110 242 W HN 0.629 nan 8.180 nan 0.000 0.606 243 Y N 3.136 123.092 120.300 -0.574 0.000 2.114 243 Y HA -0.300 4.250 4.550 0.001 0.000 0.282 243 Y C 1.945 177.755 175.900 -0.150 0.000 1.165 243 Y CA 2.660 60.472 58.100 -0.479 0.000 1.148 243 Y CB -0.679 37.434 38.460 -0.578 0.000 0.972 243 Y HN -0.211 nan 8.280 nan 0.000 0.504 244 D N -0.181 120.238 120.400 0.032 0.000 2.378 244 D HA -0.072 4.568 4.640 0.000 0.000 0.222 244 D C 1.709 177.984 176.300 -0.043 0.000 0.980 244 D CA 0.927 54.924 54.000 -0.004 0.000 0.907 244 D CB -0.056 40.780 40.800 0.061 0.000 0.899 244 D HN 0.442 nan 8.370 nan 0.000 0.527 245 L N -0.425 120.794 121.223 -0.006 0.000 2.556 245 L HA 0.132 4.472 4.340 0.000 0.000 0.226 245 L C 2.205 179.066 176.870 -0.016 0.000 1.089 245 L CA -0.055 54.791 54.840 0.010 0.000 0.864 245 L CB 0.266 42.363 42.059 0.062 0.000 1.067 245 L HN -0.014 nan 8.230 nan 0.000 0.477 246 L N 0.828 122.035 121.223 -0.027 0.000 2.010 246 L HA -0.229 4.111 4.340 0.000 0.000 0.219 246 L C -0.192 176.610 176.870 -0.114 0.000 1.077 246 L CA 2.131 56.935 54.840 -0.059 0.000 0.773 246 L CB -1.705 40.297 42.059 -0.095 0.000 0.892 246 L HN 0.263 nan 8.230 nan 0.000 0.436 247 P HA -0.101 nan 4.420 nan 0.000 0.217 247 P C 1.900 179.142 177.300 -0.097 0.000 1.150 247 P CA 0.993 64.019 63.100 -0.123 0.000 0.832 247 P CB 0.069 31.703 31.700 -0.110 0.000 0.787 248 V N -0.520 119.349 119.914 -0.074 0.000 2.343 248 V HA -0.189 3.931 4.120 0.000 0.000 0.247 248 V C 2.455 178.506 176.094 -0.073 0.000 1.051 248 V CA 1.690 63.954 62.300 -0.060 0.000 1.036 248 V CB -1.328 30.474 31.823 -0.037 0.000 0.654 248 V HN -0.032 nan 8.190 nan 0.000 0.451 249 V N -0.172 119.699 119.914 -0.072 0.000 2.295 249 V HA -0.343 3.777 4.120 0.000 0.000 0.246 249 V C 2.497 178.513 176.094 -0.130 0.000 1.049 249 V CA 2.432 64.683 62.300 -0.083 0.000 1.024 249 V CB -0.653 31.131 31.823 -0.064 0.000 0.648 249 V HN 0.645 nan 8.190 nan 0.000 0.447 250 Q N -0.500 119.206 119.800 -0.157 0.000 2.029 250 Q HA -0.306 4.034 4.340 0.000 0.000 0.209 250 Q C 2.297 178.137 176.000 -0.267 0.000 0.999 250 Q CA 2.645 58.306 55.803 -0.235 0.000 0.857 250 Q CB -0.326 28.266 28.738 -0.243 0.000 0.926 250 Q HN 0.523 nan 8.270 nan 0.000 0.415 251 L N 0.660 121.767 121.223 -0.193 0.000 1.989 251 L HA -0.167 4.174 4.340 0.000 0.000 0.211 251 L C 2.326 179.103 176.870 -0.155 0.000 1.071 251 L CA 2.432 57.174 54.840 -0.163 0.000 0.749 251 L CB -0.987 41.011 42.059 -0.101 0.000 0.890 251 L HN 0.335 nan 8.230 nan 0.000 0.431 252 A N -0.604 122.141 122.820 -0.125 0.000 1.883 252 A HA -0.202 4.118 4.320 0.000 0.000 0.217 252 A C 2.271 179.783 177.584 -0.119 0.000 1.186 252 A CA 2.199 54.177 52.037 -0.099 0.000 0.624 252 A CB -0.960 17.995 19.000 -0.075 0.000 0.822 252 A HN 0.519 nan 8.150 nan 0.000 0.444 253 L N -0.591 120.542 121.223 -0.151 0.000 2.027 253 L HA -0.173 4.168 4.340 0.000 0.000 0.206 253 L C 2.186 178.930 176.870 -0.209 0.000 1.074 253 L CA 1.218 55.959 54.840 -0.165 0.000 0.745 253 L CB -0.742 41.212 42.059 -0.175 0.000 0.898 253 L HN 0.342 nan 8.230 nan 0.000 0.433 254 N N 0.372 118.883 118.700 -0.315 0.000 2.348 254 N HA -0.165 4.575 4.740 0.000 0.000 0.185 254 N C 1.035 176.459 175.510 -0.144 0.000 1.019 254 N CA 1.030 53.848 53.050 -0.386 0.000 0.880 254 N CB -0.279 37.748 38.487 -0.767 0.000 0.965 254 N HN 0.390 nan 8.380 nan 0.000 0.437 255 N N -0.247 118.373 118.700 -0.132 0.000 2.238 255 N HA 0.058 4.799 4.740 0.000 0.000 0.222 255 N C -0.534 174.900 175.510 -0.128 0.000 1.133 255 N CA 0.129 53.114 53.050 -0.110 0.000 0.854 255 N CB 0.804 39.218 38.487 -0.121 0.000 1.041 255 N HN -0.000 nan 8.380 nan 0.000 0.510 256 T N 0.717 115.201 114.554 -0.116 0.000 2.837 256 T HA 0.280 4.630 4.350 0.000 0.000 0.285 256 T C -0.100 174.555 174.700 -0.076 0.000 0.984 256 T CA -0.214 61.844 62.100 -0.069 0.000 1.049 256 T CB 0.830 69.667 68.868 -0.051 0.000 0.947 256 T HN -0.006 nan 8.240 nan 0.000 0.472 257 Y N 1.782 122.067 120.300 -0.026 0.000 2.425 257 Y HA 0.233 4.784 4.550 0.001 0.000 0.331 257 Y C 1.238 177.122 175.900 -0.026 0.000 1.157 257 Y CA 0.115 58.202 58.100 -0.021 0.000 1.372 257 Y CB 0.703 39.132 38.460 -0.053 0.000 1.253 257 Y HN 0.522 nan 8.280 nan 0.000 0.536 258 S N 5.413 121.196 115.700 0.139 0.000 2.430 258 S HA 0.235 4.705 4.470 0.000 0.000 0.289 258 S C -1.768 172.878 174.600 0.075 0.000 1.143 258 S CA -1.580 56.670 58.200 0.082 0.000 1.067 258 S CB 0.756 63.997 63.200 0.068 0.000 0.964 258 S HN 0.429 nan 8.310 nan 0.000 0.485 259 P HA -0.136 nan 4.420 nan 0.000 0.217 259 P C 1.473 178.741 177.300 -0.052 0.000 1.148 259 P CA 0.623 63.705 63.100 -0.030 0.000 0.834 259 P CB 0.121 31.788 31.700 -0.054 0.000 0.783 260 V N -1.141 118.737 119.914 -0.061 0.000 2.591 260 V HA -0.123 3.997 4.120 0.000 0.000 0.249 260 V C 1.933 178.007 176.094 -0.034 0.000 1.053 260 V CA 1.489 63.714 62.300 -0.126 0.000 1.068 260 V CB -0.744 30.924 31.823 -0.259 0.000 0.689 260 V HN -0.001 nan 8.190 nan 0.000 0.462 261 L N -0.629 120.634 121.223 0.067 0.000 2.249 261 L HA 0.185 4.526 4.340 0.000 0.000 0.207 261 L C 1.275 178.249 176.870 0.172 0.000 1.090 261 L CA 0.483 55.440 54.840 0.194 0.000 0.802 261 L CB -0.235 41.977 42.059 0.256 0.000 0.947 261 L HN 0.184 nan 8.230 nan 0.000 0.453 262 K N -0.738 119.685 120.400 0.038 0.000 3.192 262 K HA -0.204 4.116 4.320 0.000 0.000 0.278 262 K C -1.267 175.114 176.600 -0.364 0.000 1.164 262 K CA 0.824 57.019 56.287 -0.155 0.000 0.816 262 K CB -2.330 29.976 32.500 -0.322 0.000 1.256 262 K HN 0.287 nan 8.250 nan 0.000 0.497 263 Y N -0.716 119.754 120.300 0.284 0.000 2.597 263 Y HA 0.307 4.857 4.550 0.000 0.000 0.340 263 Y C 0.784 176.616 175.900 -0.113 0.000 1.097 263 Y CA -0.642 57.526 58.100 0.113 0.000 1.037 263 Y CB 1.607 40.110 38.460 0.071 0.000 1.305 263 Y HN 0.108 nan 8.280 nan 0.000 0.463 264 T N -1.723 112.732 114.554 -0.164 0.000 2.928 264 T HA 0.345 4.695 4.350 0.000 0.000 0.284 264 T C -2.364 172.348 174.700 0.019 0.000 1.008 264 T CA -2.273 59.721 62.100 -0.176 0.000 1.057 264 T CB 1.818 70.503 68.868 -0.304 0.000 1.018 264 T HN 0.289 nan 8.240 nan 0.000 0.493 265 P HA -0.122 nan 4.420 nan 0.000 0.218 265 P C 1.211 178.622 177.300 0.185 0.000 1.148 265 P CA 1.245 64.385 63.100 0.067 0.000 0.822 265 P CB -0.126 31.571 31.700 -0.005 0.000 0.784 266 H N 0.074 119.250 119.070 0.177 0.000 2.290 266 H HA -0.151 4.405 4.556 0.000 0.000 0.298 266 H C 1.998 177.455 175.328 0.214 0.000 1.087 266 H CA 1.968 58.218 56.048 0.337 0.000 1.291 266 H CB -0.460 29.489 29.762 0.311 0.000 1.369 266 H HN 0.078 nan 8.280 nan 0.000 0.492 267 Q N -0.004 119.916 119.800 0.199 0.000 2.096 267 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 267 Q C 2.530 178.515 176.000 -0.024 0.000 0.982 267 Q CA 1.715 57.593 55.803 0.125 0.000 0.850 267 Q CB -0.076 28.786 28.738 0.207 0.000 0.901 267 Q HN 0.504 nan 8.270 nan 0.000 0.422 268 L N -0.045 121.147 121.223 -0.051 0.000 2.201 268 L HA -0.164 4.177 4.340 0.000 0.000 0.212 268 L C 2.139 178.879 176.870 -0.216 0.000 1.105 268 L CA 0.349 55.108 54.840 -0.135 0.000 0.775 268 L CB -0.180 41.826 42.059 -0.089 0.000 0.913 268 L HN 0.264 nan 8.230 nan 0.000 0.440 269 L N -1.596 119.424 121.223 -0.340 0.000 2.249 269 L HA 0.015 4.356 4.340 0.000 0.000 0.207 269 L C 1.549 177.970 176.870 -0.749 0.000 1.090 269 L CA 1.730 56.165 54.840 -0.674 0.000 0.802 269 L CB -0.034 41.346 42.059 -1.132 0.000 0.947 269 L HN 0.046 nan 8.230 nan 0.000 0.453 270 F N -1.479 118.298 119.950 -0.289 0.000 2.746 270 F HA 0.393 4.920 4.527 0.000 0.000 0.313 270 F C 1.799 177.522 175.800 -0.128 0.000 1.095 270 F CA 0.256 58.114 58.000 -0.237 0.000 1.224 270 F CB 0.121 38.891 39.000 -0.383 0.000 1.060 270 F HN 0.029 nan 8.300 nan 0.000 0.584 271 G N 2.201 111.024 108.800 0.038 0.000 2.186 271 G HA2 -0.342 3.618 3.960 0.000 0.000 0.266 271 G HA3 -0.342 3.618 3.960 0.000 0.000 0.266 271 G C 0.070 175.036 174.900 0.109 0.000 0.982 271 G CA 0.819 45.951 45.100 0.053 0.000 0.670 271 G HN 0.447 nan 8.290 nan 0.000 0.533 272 I N -0.573 120.089 120.570 0.154 0.000 2.743 272 I HA 0.339 4.510 4.170 0.000 0.000 0.292 272 I C -1.321 174.979 176.117 0.305 0.000 1.343 272 I CA -1.053 60.354 61.300 0.178 0.000 1.038 272 I CB 1.513 39.586 38.000 0.121 0.000 1.311 272 I HN -0.100 nan 8.210 nan 0.000 0.426 273 D N 4.469 125.032 120.400 0.273 0.000 2.382 273 D HA 0.224 4.864 4.640 0.000 0.000 0.240 273 D C 0.215 176.594 176.300 0.131 0.000 1.146 273 D CA 0.348 54.485 54.000 0.228 0.000 0.897 273 D CB 1.411 42.269 40.800 0.096 0.000 1.197 273 D HN 0.579 nan 8.370 nan 0.000 0.432 274 S N 1.228 116.885 115.700 -0.071 0.000 2.623 274 S HA 0.142 4.612 4.470 0.000 0.000 0.278 274 S C 0.428 174.981 174.600 -0.078 0.000 1.148 274 S CA -0.714 57.440 58.200 -0.076 0.000 1.028 274 S CB 0.519 63.641 63.200 -0.129 0.000 1.145 274 S HN 0.324 nan 8.310 nan 0.000 0.523 275 N N 1.664 120.324 118.700 -0.066 0.000 3.103 275 N HA 0.205 4.945 4.740 0.000 0.000 0.305 275 N C -0.456 175.020 175.510 -0.058 0.000 1.232 275 N CA 0.038 53.057 53.050 -0.051 0.000 1.190 275 N CB -0.951 37.512 38.487 -0.040 0.000 1.461 275 N HN 0.742 nan 8.380 nan 0.000 0.538 276 T N -1.114 113.403 114.554 -0.062 0.000 2.916 276 T HA 0.596 4.946 4.350 0.000 0.000 0.292 276 T C -2.774 171.921 174.700 -0.008 0.000 1.064 276 T CA -2.111 59.961 62.100 -0.047 0.000 1.011 276 T CB 1.282 70.102 68.868 -0.080 0.000 1.152 276 T HN -0.031 nan 8.240 nan 0.000 0.510 277 P HA 0.300 nan 4.420 nan 0.000 0.265 277 P C -0.331 177.110 177.300 0.235 0.000 1.193 277 P CA 0.216 63.358 63.100 0.070 0.000 0.765 277 P CB -0.368 31.462 31.700 0.216 0.000 0.823 278 F N -0.911 119.043 119.950 0.006 0.000 3.058 278 F HA -0.226 4.301 4.527 0.000 0.000 0.295 278 F C 0.887 176.713 175.800 0.043 0.000 0.875 278 F CA 0.313 58.330 58.000 0.027 0.000 1.150 278 F CB -2.163 36.861 39.000 0.040 0.000 1.175 278 F HN 0.322 nan 8.300 nan 0.000 0.599 279 A N 1.122 124.006 122.820 0.108 0.000 2.546 279 A HA 0.206 4.526 4.320 0.000 0.000 0.243 279 A C 0.811 178.466 177.584 0.120 0.000 1.063 279 A CA 0.133 52.226 52.037 0.093 0.000 0.757 279 A CB 0.143 19.164 19.000 0.035 0.000 0.991 279 A HN 0.470 nan 8.150 nan 0.000 0.503 280 N N 2.056 120.849 118.700 0.154 0.000 2.492 280 N HA 0.019 4.759 4.740 0.000 0.000 0.262 280 N C 0.310 175.887 175.510 0.113 0.000 1.202 280 N CA 0.445 53.588 53.050 0.156 0.000 0.926 280 N CB 0.697 39.308 38.487 0.207 0.000 1.078 280 N HN 0.746 nan 8.380 nan 0.000 0.454 281 Q N 1.236 121.091 119.800 0.091 0.000 2.164 281 Q HA 0.059 4.399 4.340 0.000 0.000 0.226 281 Q C 0.125 176.164 176.000 0.065 0.000 0.813 281 Q CA -0.373 55.470 55.803 0.068 0.000 0.978 281 Q CB 0.553 29.320 28.738 0.047 0.000 1.149 281 Q HN 0.607 nan 8.270 nan 0.000 0.489 282 D N 0.911 121.357 120.400 0.076 0.000 2.244 282 D HA -0.179 4.461 4.640 0.000 0.000 0.197 282 D C 1.517 177.857 176.300 0.066 0.000 1.006 282 D CA 2.075 56.117 54.000 0.070 0.000 0.888 282 D CB -0.181 40.669 40.800 0.084 0.000 0.912 282 D HN 0.344 nan 8.370 nan 0.000 0.452 283 T N -2.024 112.574 114.554 0.073 0.000 3.251 283 T HA 0.208 4.559 4.350 0.000 0.000 0.259 283 T C 1.504 176.235 174.700 0.051 0.000 0.998 283 T CA -0.400 61.738 62.100 0.064 0.000 0.905 283 T CB -0.113 68.798 68.868 0.073 0.000 1.067 283 T HN -0.118 nan 8.240 nan 0.000 0.569 284 L N 1.478 122.729 121.223 0.045 0.000 2.046 284 L HA 0.036 4.376 4.340 0.000 0.000 0.208 284 L C 1.738 178.626 176.870 0.030 0.000 1.077 284 L CA 1.762 56.624 54.840 0.036 0.000 0.747 284 L CB -0.244 41.833 42.059 0.031 0.000 0.896 284 L HN 0.271 nan 8.230 nan 0.000 0.432 285 D N -1.122 119.295 120.400 0.029 0.000 2.349 285 D HA 0.121 4.761 4.640 0.000 0.000 0.215 285 D C 0.711 177.026 176.300 0.025 0.000 1.016 285 D CA 0.205 54.220 54.000 0.024 0.000 0.870 285 D CB 0.232 41.045 40.800 0.022 0.000 0.917 285 D HN 0.226 nan 8.370 nan 0.000 0.524 286 L N 1.081 122.322 121.223 0.030 0.000 2.418 286 L HA 0.178 4.519 4.340 0.000 0.000 0.265 286 L C 1.261 178.147 176.870 0.027 0.000 1.143 286 L CA -0.489 54.368 54.840 0.029 0.000 0.809 286 L CB 0.888 42.968 42.059 0.034 0.000 1.124 286 L HN -0.057 nan 8.230 nan 0.000 0.456 287 T N -1.567 113.001 114.554 0.024 0.000 2.813 287 T HA 0.101 4.452 4.350 0.000 0.000 0.297 287 T C 0.992 175.707 174.700 0.025 0.000 1.036 287 T CA -0.584 61.529 62.100 0.022 0.000 1.044 287 T CB 1.226 70.105 68.868 0.018 0.000 0.993 287 T HN 0.595 nan 8.240 nan 0.000 0.535 288 R N 0.690 121.205 120.500 0.025 0.000 2.096 288 R HA -0.149 4.191 4.340 0.000 0.000 0.240 288 R C 2.292 178.609 176.300 0.027 0.000 1.139 288 R CA 2.319 58.436 56.100 0.029 0.000 0.952 288 R CB -1.048 29.269 30.300 0.028 0.000 0.854 288 R HN 0.933 nan 8.270 nan 0.000 0.436 289 E N -0.038 120.175 120.200 0.022 0.000 2.110 289 E HA -0.222 4.129 4.350 0.000 0.000 0.193 289 E C 1.654 178.266 176.600 0.019 0.000 0.988 289 E CA 1.581 57.992 56.400 0.019 0.000 0.804 289 E CB 0.006 29.715 29.700 0.015 0.000 0.745 289 E HN 0.553 nan 8.360 nan 0.000 0.458 290 E N 0.353 120.565 120.200 0.021 0.000 2.072 290 E HA -0.203 4.147 4.350 0.000 0.000 0.191 290 E C 2.060 178.676 176.600 0.026 0.000 0.985 290 E CA 0.947 57.361 56.400 0.022 0.000 0.801 290 E CB -0.054 29.660 29.700 0.023 0.000 0.750 290 E HN 0.276 nan 8.360 nan 0.000 0.452 291 E N 0.783 121.002 120.200 0.031 0.000 2.049 291 E HA -0.224 4.126 4.350 0.000 0.000 0.198 291 E C 2.078 178.696 176.600 0.029 0.000 1.007 291 E CA 1.032 57.454 56.400 0.037 0.000 0.809 291 E CB -0.047 29.679 29.700 0.044 0.000 0.749 291 E HN 0.206 nan 8.360 nan 0.000 0.450 292 L N 0.205 121.443 121.223 0.025 0.000 2.191 292 L HA -0.166 4.174 4.340 0.000 0.000 0.212 292 L C 2.665 179.540 176.870 0.008 0.000 1.103 292 L CA 1.037 55.887 54.840 0.017 0.000 0.769 292 L CB -0.357 41.714 42.059 0.019 0.000 0.908 292 L HN 0.188 nan 8.230 nan 0.000 0.438 293 S N 0.271 115.978 115.700 0.011 0.000 2.377 293 S HA -0.152 4.318 4.470 0.000 0.000 0.223 293 S C 1.915 176.519 174.600 0.006 0.000 1.030 293 S CA 0.801 59.006 58.200 0.007 0.000 0.970 293 S CB -0.116 63.090 63.200 0.011 0.000 0.830 293 S HN 0.317 nan 8.310 nan 0.000 0.473 294 L N 1.288 122.518 121.223 0.013 0.000 2.141 294 L HA 0.167 4.507 4.340 0.000 0.000 0.209 294 L C 2.074 178.942 176.870 -0.004 0.000 1.094 294 L CA 1.391 56.240 54.840 0.016 0.000 0.763 294 L CB -0.736 41.343 42.059 0.035 0.000 0.908 294 L HN 0.449 nan 8.230 nan 0.000 0.437 295 L N -0.334 120.881 121.223 -0.013 0.000 1.994 295 L HA -0.233 4.107 4.340 0.000 0.000 0.208 295 L C 2.484 179.317 176.870 -0.061 0.000 1.071 295 L CA 1.880 56.690 54.840 -0.050 0.000 0.745 295 L CB -0.800 41.237 42.059 -0.036 0.000 0.892 295 L HN 0.418 nan 8.230 nan 0.000 0.431 296 Q N -0.773 119.005 119.800 -0.036 0.000 2.152 296 Q HA -0.302 4.038 4.340 0.000 0.000 0.206 296 Q C 2.149 178.128 176.000 -0.034 0.000 0.985 296 Q CA 1.978 57.761 55.803 -0.033 0.000 0.863 296 Q CB -0.237 28.490 28.738 -0.018 0.000 0.904 296 Q HN 0.570 nan 8.270 nan 0.000 0.422 297 E N 0.931 121.116 120.200 -0.025 0.000 2.072 297 E HA -0.126 4.224 4.350 0.000 0.000 0.191 297 E C 1.671 178.254 176.600 -0.028 0.000 0.985 297 E CA 0.907 57.297 56.400 -0.015 0.000 0.801 297 E CB -0.151 29.551 29.700 0.002 0.000 0.750 297 E HN 0.331 nan 8.360 nan 0.000 0.452 298 I N 0.287 120.819 120.570 -0.062 0.000 2.226 298 I HA -0.280 3.890 4.170 0.000 0.000 0.245 298 I C 2.443 178.475 176.117 -0.142 0.000 1.100 298 I CA 1.227 62.449 61.300 -0.130 0.000 1.374 298 I CB -0.156 37.667 38.000 -0.295 0.000 1.057 298 I HN 0.076 nan 8.210 nan 0.000 0.413 299 R N -0.002 120.422 120.500 -0.126 0.000 2.096 299 R HA -0.149 4.191 4.340 0.000 0.000 0.235 299 R C 2.342 178.612 176.300 -0.049 0.000 1.127 299 R CA 2.018 58.061 56.100 -0.096 0.000 0.968 299 R CB -0.671 29.578 30.300 -0.085 0.000 0.861 299 R HN 0.520 nan 8.270 nan 0.000 0.440 300 T N -1.598 112.935 114.554 -0.036 0.000 2.942 300 T HA -0.072 4.278 4.350 0.000 0.000 0.265 300 T C 1.825 176.522 174.700 -0.004 0.000 1.062 300 T CA 1.108 63.195 62.100 -0.021 0.000 1.139 300 T CB -0.110 68.747 68.868 -0.018 0.000 0.883 300 T HN 0.225 nan 8.240 nan 0.000 0.468 301 S N 1.088 116.793 115.700 0.008 0.000 2.710 301 S HA 0.345 4.815 4.470 0.000 0.000 0.224 301 S C 0.489 175.135 174.600 0.076 0.000 0.948 301 S CA -0.752 57.471 58.200 0.039 0.000 0.949 301 S CB -1.033 62.196 63.200 0.049 0.000 0.778 301 S HN 0.494 nan 8.310 nan 0.000 0.498 302 L N 2.295 123.561 121.223 0.071 0.000 2.456 302 L HA 0.238 4.578 4.340 0.000 0.000 0.272 302 L C 0.657 177.629 176.870 0.170 0.000 1.189 302 L CA -0.889 54.032 54.840 0.135 0.000 0.846 302 L CB 0.056 42.183 42.059 0.114 0.000 1.111 302 L HN 0.383 nan 8.230 nan 0.000 0.475 303 Y N 3.680 124.038 120.300 0.096 0.000 2.881 303 Y HA -0.140 4.410 4.550 0.000 0.000 0.335 303 Y C -0.029 175.942 175.900 0.118 0.000 1.263 303 Y CA 0.492 58.644 58.100 0.087 0.000 1.572 303 Y CB -0.182 38.313 38.460 0.058 0.000 1.237 303 Y HN 0.396 nan 8.280 nan 0.000 0.568 304 H N 8.960 127.594 119.070 -0.727 0.000 2.646 304 H HA 0.325 4.881 4.556 0.000 0.000 0.328 304 H C -2.405 172.380 175.328 -0.905 0.000 0.998 304 H CA -2.263 53.369 56.048 -0.692 0.000 1.225 304 H CB 1.584 31.172 29.762 -0.291 0.000 1.457 304 H HN 0.612 nan 8.280 nan 0.000 0.505 305 P HA -0.009 nan 4.420 nan 0.000 0.269 305 P C -0.567 176.508 177.300 -0.375 0.000 1.215 305 P CA -0.253 62.475 63.100 -0.620 0.000 0.780 305 P CB 1.022 32.520 31.700 -0.337 0.000 0.898 306 S N 0.053 115.665 115.700 -0.146 0.000 2.549 306 S HA 0.265 4.735 4.470 0.000 0.000 0.297 306 S C 0.160 174.738 174.600 -0.035 0.000 1.115 306 S CA -0.712 57.453 58.200 -0.057 0.000 1.059 306 S CB 0.803 63.995 63.200 -0.013 0.000 1.046 306 S HN 0.526 nan 8.310 nan 0.000 0.506 307 T N 4.353 118.898 114.554 -0.016 0.000 2.777 307 T HA 0.127 4.478 4.350 0.000 0.000 0.273 307 T C -1.869 172.828 174.700 -0.004 0.000 1.016 307 T CA -0.376 61.719 62.100 -0.008 0.000 1.156 307 T CB -0.512 68.356 68.868 0.001 0.000 1.019 307 T HN 0.667 nan 8.240 nan 0.000 0.503 308 P HA 0.441 nan 4.420 nan 0.000 0.279 308 P C -2.743 174.559 177.300 0.002 0.000 1.276 308 P CA -1.818 61.283 63.100 0.001 0.000 0.801 308 P CB -0.450 31.250 31.700 0.001 0.000 1.127 309 P HA 0.165 nan 4.420 nan 0.000 0.268 309 P C -0.303 177.000 177.300 0.005 0.000 1.205 309 P CA -0.037 63.066 63.100 0.006 0.000 0.771 309 P CB -0.015 31.690 31.700 0.009 0.000 0.858 310 A N 2.953 125.775 122.820 0.004 0.000 2.520 310 A HA 0.334 4.654 4.320 0.000 0.000 0.235 310 A C 0.832 178.424 177.584 0.013 0.000 1.065 310 A CA 0.098 52.138 52.037 0.004 0.000 0.764 310 A CB -0.529 18.473 19.000 0.003 0.000 1.002 310 A HN 0.642 nan 8.150 nan 0.000 0.502 311 S N 1.338 117.050 115.700 0.020 0.000 2.603 311 S HA 0.270 4.740 4.470 0.000 0.000 0.268 311 S C 1.229 175.848 174.600 0.031 0.000 1.317 311 S CA 0.014 58.230 58.200 0.027 0.000 1.012 311 S CB 0.988 64.209 63.200 0.035 0.000 0.926 311 S HN 1.571 nan 8.310 nan 0.000 0.539 312 S N 1.388 117.106 115.700 0.030 0.000 2.465 312 S HA -0.067 4.403 4.470 0.000 0.000 0.241 312 S C 0.858 175.480 174.600 0.037 0.000 1.000 312 S CA 0.561 58.778 58.200 0.029 0.000 0.964 312 S CB -0.549 62.666 63.200 0.024 0.000 0.763 312 S HN 0.792 nan 8.310 nan 0.000 0.512 313 R N 1.745 122.274 120.500 0.048 0.000 2.738 313 R HA 0.291 4.631 4.340 0.000 0.000 0.280 313 R C -0.684 175.676 176.300 0.099 0.000 1.456 313 R CA -0.059 56.078 56.100 0.062 0.000 1.612 313 R CB 1.135 31.465 30.300 0.049 0.000 1.286 313 R HN 0.486 nan 8.270 nan 0.000 0.660 314 S N 0.091 115.852 115.700 0.102 0.000 2.713 314 S HA 0.592 5.062 4.470 0.000 0.000 0.283 314 S C -0.263 174.468 174.600 0.219 0.000 1.161 314 S CA -0.823 57.460 58.200 0.138 0.000 0.999 314 S CB 1.354 64.581 63.200 0.045 0.000 1.039 314 S HN 0.462 nan 8.310 nan 0.000 0.548 315 W N -0.508 120.792 121.300 0.001 0.000 2.844 315 W HA 0.757 5.417 4.660 0.000 0.000 0.340 315 W C -1.579 174.943 176.519 0.004 0.000 1.093 315 W CA -1.110 56.232 57.345 -0.004 0.000 1.212 315 W CB 0.738 30.188 29.460 -0.018 0.000 1.422 315 W HN 0.556 nan 8.180 nan 0.000 0.515 316 S N 3.659 119.333 115.700 -0.043 0.000 2.513 316 S HA 0.565 5.036 4.470 0.000 0.000 0.299 316 S C -2.377 172.194 174.600 -0.047 0.000 1.087 316 S CA -1.043 57.011 58.200 -0.243 0.000 1.012 316 S CB 2.145 65.267 63.200 -0.131 0.000 1.044 316 S HN 0.242 nan 8.310 nan 0.000 0.485 317 P HA 0.314 nan 4.420 nan 0.000 0.275 317 P C -1.088 176.266 177.300 0.090 0.000 1.227 317 P CA -0.270 62.892 63.100 0.103 0.000 0.781 317 P CB 0.675 32.384 31.700 0.016 0.000 0.906 318 V N 3.876 123.870 119.914 0.133 0.000 2.680 318 V HA 0.153 4.273 4.120 0.000 0.000 0.309 318 V C 0.302 176.441 176.094 0.076 0.000 1.052 318 V CA -0.997 61.354 62.300 0.084 0.000 0.908 318 V CB 2.444 34.315 31.823 0.080 0.000 1.001 318 V HN 0.300 nan 8.190 nan 0.000 0.431 319 V N 4.343 124.289 119.914 0.054 0.000 2.599 319 V HA 0.365 4.486 4.120 0.000 0.000 0.300 319 V C 1.464 177.585 176.094 0.045 0.000 1.034 319 V CA 1.496 63.825 62.300 0.048 0.000 1.115 319 V CB 0.228 32.072 31.823 0.036 0.000 0.934 319 V HN 1.363 nan 8.190 nan 0.000 0.485 320 G N 3.074 111.901 108.800 0.045 0.000 2.179 320 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 320 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 320 G C 0.273 175.193 174.900 0.035 0.000 0.977 320 G CA 0.464 45.586 45.100 0.037 0.000 0.641 320 G HN 0.847 nan 8.290 nan 0.000 0.533 321 Q N -0.039 119.789 119.800 0.047 0.000 2.364 321 Q HA 0.537 4.877 4.340 0.000 0.000 0.267 321 Q C 0.530 176.544 176.000 0.022 0.000 0.999 321 Q CA -0.400 55.426 55.803 0.038 0.000 0.886 321 Q CB 0.301 29.086 28.738 0.079 0.000 1.243 321 Q HN 0.424 nan 8.270 nan 0.000 0.415 322 L N 5.057 126.271 121.223 -0.015 0.000 2.319 322 L HA 0.380 4.721 4.340 0.000 0.000 0.280 322 L C -0.295 176.526 176.870 -0.080 0.000 1.099 322 L CA -0.541 54.278 54.840 -0.035 0.000 0.828 322 L CB 0.763 42.791 42.059 -0.051 0.000 1.150 322 L HN 0.534 nan 8.230 nan 0.000 0.442 323 V N 1.176 121.058 119.914 -0.054 0.000 3.159 323 V HA 0.621 4.741 4.120 0.000 0.000 0.308 323 V C -1.068 175.004 176.094 -0.036 0.000 1.190 323 V CA -0.857 61.389 62.300 -0.091 0.000 1.037 323 V CB 2.197 34.036 31.823 0.028 0.000 1.060 323 V HN 0.771 nan 8.190 nan 0.000 0.437 324 Q N 0.696 120.470 119.800 -0.044 0.000 2.323 324 Q HA 0.487 4.828 4.340 0.000 0.000 0.271 324 Q C -1.103 175.114 176.000 0.362 0.000 1.048 324 Q CA -0.450 55.420 55.803 0.110 0.000 0.792 324 Q CB 3.072 31.826 28.738 0.027 0.000 1.280 324 Q HN 0.899 nan 8.270 nan 0.000 0.441 325 E N 2.162 122.612 120.200 0.415 0.000 2.331 325 E HA 0.146 4.497 4.350 0.000 0.000 0.272 325 E C -0.602 176.295 176.600 0.494 0.000 1.036 325 E CA -0.488 56.183 56.400 0.453 0.000 0.864 325 E CB 0.919 30.816 29.700 0.329 0.000 1.035 325 E HN 0.398 nan 8.360 nan 0.000 0.408 326 R N 3.157 123.762 120.500 0.176 0.000 2.491 326 R HA 0.111 4.451 4.340 0.000 0.000 0.283 326 R C -0.859 175.260 176.300 -0.302 0.000 1.072 326 R CA -0.520 55.280 56.100 -0.500 0.000 1.048 326 R CB 0.634 30.476 30.300 -0.764 0.000 0.983 326 R HN 0.288 nan 8.270 nan 0.000 0.450 327 V N 5.210 124.810 119.914 -0.524 0.000 2.673 327 V HA 0.004 4.124 4.120 0.000 0.000 0.303 327 V C 1.393 177.270 176.094 -0.362 0.000 1.046 327 V CA 0.813 62.818 62.300 -0.493 0.000 1.126 327 V CB 0.725 32.227 31.823 -0.534 0.000 0.934 327 V HN 1.096 nan 8.190 nan 0.000 0.487 328 A N 4.936 127.576 122.820 -0.299 0.000 1.840 328 A HA 0.156 4.477 4.320 0.000 0.000 0.214 328 A C 1.742 179.088 177.584 -0.398 0.000 1.198 328 A CA 1.508 53.236 52.037 -0.516 0.000 0.608 328 A CB -0.237 18.272 19.000 -0.818 0.000 0.839 328 A HN 1.037 nan 8.150 nan 0.000 0.443 329 R N 1.154 121.502 120.500 -0.254 0.000 2.868 329 R HA 0.518 4.859 4.340 0.000 0.000 0.289 329 R C -2.746 173.476 176.300 -0.131 0.000 1.443 329 R CA -1.321 54.680 56.100 -0.166 0.000 1.651 329 R CB -1.129 29.114 30.300 -0.095 0.000 1.242 329 R HN 0.577 nan 8.270 nan 0.000 0.621 330 P HA 0.352 nan 4.420 nan 0.000 0.271 330 P C -0.037 177.207 177.300 -0.095 0.000 1.220 330 P CA -0.013 63.002 63.100 -0.141 0.000 0.768 330 P CB 1.554 33.146 31.700 -0.180 0.000 0.848 331 A N 3.183 125.960 122.820 -0.071 0.000 2.386 331 A HA 0.206 4.526 4.320 0.000 0.000 0.246 331 A C 0.772 178.327 177.584 -0.048 0.000 1.089 331 A CA -0.226 51.782 52.037 -0.049 0.000 0.790 331 A CB -0.274 18.705 19.000 -0.035 0.000 1.042 331 A HN 0.589 nan 8.150 nan 0.000 0.497 332 S N -0.082 115.596 115.700 -0.036 0.000 2.544 332 S HA 0.248 4.719 4.470 0.000 0.000 0.290 332 S C 0.763 175.345 174.600 -0.029 0.000 1.276 332 S CA 0.548 58.729 58.200 -0.032 0.000 1.075 332 S CB -0.903 62.283 63.200 -0.023 0.000 0.849 332 S HN 1.188 nan 8.310 nan 0.000 0.494 333 L N 1.849 123.054 121.223 -0.030 0.000 4.496 333 L HA -0.196 4.145 4.340 0.000 0.000 0.419 333 L C 0.243 177.094 176.870 -0.031 0.000 1.139 333 L CA 0.486 55.311 54.840 -0.026 0.000 0.975 333 L CB -1.206 40.842 42.059 -0.019 0.000 2.099 333 L HN 0.596 nan 8.230 nan 0.000 0.818 334 R N 0.076 120.551 120.500 -0.041 0.000 2.732 334 R HA 0.617 4.957 4.340 0.000 0.000 0.278 334 R C -2.162 174.102 176.300 -0.060 0.000 0.976 334 R CA -2.043 54.029 56.100 -0.046 0.000 0.963 334 R CB 0.520 30.790 30.300 -0.050 0.000 1.150 334 R HN -0.238 nan 8.270 nan 0.000 0.478 335 P HA 0.130 nan 4.420 nan 0.000 0.267 335 P C 0.344 177.571 177.300 -0.122 0.000 1.200 335 P CA -0.140 62.932 63.100 -0.046 0.000 0.772 335 P CB 0.639 32.330 31.700 -0.015 0.000 0.855 336 R N 0.501 120.919 120.500 -0.137 0.000 2.300 336 R HA 0.183 4.523 4.340 0.000 0.000 0.199 336 R C -0.440 175.451 176.300 -0.682 0.000 0.920 336 R CA 0.185 56.049 56.100 -0.393 0.000 1.046 336 R CB -0.221 29.840 30.300 -0.400 0.000 0.984 336 R HN 0.555 nan 8.270 nan 0.000 0.493 337 W N -0.336 120.879 121.300 -0.141 0.000 2.844 337 W HA 0.384 5.044 4.660 0.001 0.000 0.340 337 W C 0.350 176.769 176.519 -0.166 0.000 1.093 337 W CA -0.831 56.436 57.345 -0.130 0.000 1.212 337 W CB 0.748 30.171 29.460 -0.062 0.000 1.422 337 W HN -0.062 nan 8.180 nan 0.000 0.515 338 H N 1.412 120.618 119.070 0.227 0.000 2.671 338 H HA 0.206 4.762 4.556 0.000 0.000 0.372 338 H C 0.277 175.660 175.328 0.091 0.000 1.227 338 H CA -0.043 56.082 56.048 0.127 0.000 1.426 338 H CB 0.783 30.615 29.762 0.117 0.000 1.480 338 H HN 0.182 nan 8.280 nan 0.000 0.611 339 K N 1.504 121.988 120.400 0.141 0.000 2.344 339 K HA 0.065 4.386 4.320 0.000 0.000 0.260 339 K C -2.148 174.437 176.600 -0.025 0.000 0.988 339 K CA -1.048 55.220 56.287 -0.031 0.000 0.909 339 K CB -0.369 31.978 32.500 -0.256 0.000 0.968 339 K HN 0.357 nan 8.250 nan 0.000 0.505 340 P HA -0.008 nan 4.420 nan 0.000 0.270 340 P C -0.918 176.372 177.300 -0.017 0.000 1.223 340 P CA -0.016 63.062 63.100 -0.037 0.000 0.785 340 P CB 0.905 32.572 31.700 -0.055 0.000 0.923 341 S N -0.780 114.931 115.700 0.018 0.000 2.656 341 S HA 0.689 5.159 4.470 0.000 0.000 0.273 341 S C -1.092 173.535 174.600 0.046 0.000 1.168 341 S CA -0.723 57.507 58.200 0.050 0.000 0.817 341 S CB 1.042 64.290 63.200 0.080 0.000 1.146 341 S HN 0.278 nan 8.310 nan 0.000 0.475 342 T N 1.208 115.795 114.554 0.055 0.000 2.855 342 T HA 0.569 4.920 4.350 0.000 0.000 0.281 342 T C -0.437 174.299 174.700 0.060 0.000 1.007 342 T CA -0.633 61.497 62.100 0.050 0.000 1.009 342 T CB 1.440 70.333 68.868 0.042 0.000 0.983 342 T HN 0.623 nan 8.240 nan 0.000 0.455 343 V N 4.679 124.633 119.914 0.065 0.000 2.387 343 V HA 0.112 4.232 4.120 0.000 0.000 0.260 343 V C 1.312 177.440 176.094 0.057 0.000 1.054 343 V CA 0.064 62.409 62.300 0.074 0.000 0.967 343 V CB -0.308 31.571 31.823 0.092 0.000 1.036 343 V HN 0.816 nan 8.190 nan 0.000 0.481 344 L N 3.251 124.505 121.223 0.052 0.000 2.049 344 L HA 0.155 4.495 4.340 0.000 0.000 0.203 344 L C 1.222 178.116 176.870 0.039 0.000 1.074 344 L CA 1.239 56.104 54.840 0.041 0.000 0.749 344 L CB -0.020 42.061 42.059 0.038 0.000 0.907 344 L HN 0.501 nan 8.230 nan 0.000 0.439 345 K N -0.200 120.225 120.400 0.041 0.000 2.501 345 K HA 0.374 4.694 4.320 0.000 0.000 0.252 345 K C -1.399 175.223 176.600 0.037 0.000 0.934 345 K CA -0.514 55.795 56.287 0.036 0.000 0.797 345 K CB 2.684 35.203 32.500 0.032 0.000 1.270 345 K HN -0.306 nan 8.250 nan 0.000 0.431 346 V N 6.869 126.801 119.914 0.030 0.000 2.258 346 V HA 0.096 4.216 4.120 0.000 0.000 0.258 346 V C 1.469 177.574 176.094 0.017 0.000 1.121 346 V CA -0.219 62.094 62.300 0.022 0.000 0.942 346 V CB 0.224 32.057 31.823 0.016 0.000 1.170 346 V HN 0.840 nan 8.190 nan 0.000 0.487 347 L N 2.764 124.000 121.223 0.022 0.000 1.989 347 L HA -0.109 4.231 4.340 0.000 0.000 0.211 347 L C 1.080 177.961 176.870 0.018 0.000 1.071 347 L CA 1.626 56.481 54.840 0.025 0.000 0.749 347 L CB -0.247 41.833 42.059 0.035 0.000 0.890 347 L HN 0.891 nan 8.230 nan 0.000 0.431 348 N N -3.350 115.356 118.700 0.009 0.000 2.972 348 N HA 0.265 5.006 4.740 0.000 0.000 0.262 348 N C -2.533 172.963 175.510 -0.024 0.000 1.478 348 N CA -1.793 51.257 53.050 0.000 0.000 0.841 348 N CB 0.304 38.798 38.487 0.011 0.000 1.512 348 N HN -0.369 nan 8.380 nan 0.000 0.548 349 P HA 0.044 nan 4.420 nan 0.000 0.231 349 P C 0.263 177.493 177.300 -0.118 0.000 1.158 349 P CA 0.875 63.931 63.100 -0.073 0.000 0.763 349 P CB 0.220 31.881 31.700 -0.065 0.000 0.805 350 R N -1.821 118.628 120.500 -0.084 0.000 2.476 350 R HA 0.260 4.600 4.340 0.000 0.000 0.276 350 R C -0.112 176.135 176.300 -0.087 0.000 0.941 350 R CA 0.453 56.491 56.100 -0.104 0.000 1.088 350 R CB 0.614 30.881 30.300 -0.056 0.000 1.216 350 R HN 0.141 nan 8.270 nan 0.000 0.533 351 T N 0.777 115.300 114.554 -0.051 0.000 2.952 351 T HA 0.459 4.809 4.350 0.000 0.000 0.305 351 T C -0.467 174.235 174.700 0.003 0.000 1.064 351 T CA -0.696 61.392 62.100 -0.019 0.000 1.008 351 T CB 2.512 71.389 68.868 0.015 0.000 1.078 351 T HN -0.002 nan 8.240 nan 0.000 0.459 352 V N -0.453 119.476 119.914 0.025 0.000 3.130 352 V HA 0.947 5.067 4.120 0.000 0.000 0.310 352 V C -1.149 174.979 176.094 0.057 0.000 1.158 352 V CA -1.041 61.285 62.300 0.044 0.000 1.029 352 V CB 1.947 33.807 31.823 0.062 0.000 1.057 352 V HN 0.678 nan 8.190 nan 0.000 0.436 353 V N 3.633 123.581 119.914 0.056 0.000 2.398 353 V HA 0.624 4.744 4.120 0.000 0.000 0.286 353 V C -0.026 176.105 176.094 0.061 0.000 1.026 353 V CA -0.268 62.066 62.300 0.056 0.000 0.868 353 V CB 1.086 32.937 31.823 0.047 0.000 0.982 353 V HN 0.969 nan 8.190 nan 0.000 0.443 354 I N 2.789 123.397 120.570 0.065 0.000 2.569 354 I HA 0.697 4.868 4.170 0.000 0.000 0.296 354 I C -0.864 175.287 176.117 0.055 0.000 1.028 354 I CA -1.111 60.230 61.300 0.068 0.000 1.082 354 I CB 1.931 39.982 38.000 0.085 0.000 1.264 354 I HN 0.466 nan 8.210 nan 0.000 0.429 355 L N 5.176 126.432 121.223 0.054 0.000 2.261 355 L HA 0.371 4.711 4.340 0.000 0.000 0.289 355 L C 0.284 177.193 176.870 0.066 0.000 1.059 355 L CA 0.183 55.052 54.840 0.048 0.000 0.816 355 L CB 0.401 42.486 42.059 0.043 0.000 1.191 355 L HN 0.806 nan 8.230 nan 0.000 0.431 356 D N 3.194 123.630 120.400 0.060 0.000 2.352 356 D HA -0.026 4.614 4.640 0.000 0.000 0.236 356 D C 1.257 177.677 176.300 0.200 0.000 1.148 356 D CA 0.766 54.822 54.000 0.094 0.000 0.844 356 D CB -0.317 40.507 40.800 0.039 0.000 0.933 356 D HN 0.842 nan 8.370 nan 0.000 0.507 357 H N -0.734 118.339 119.070 0.005 0.000 4.188 357 H HA -0.268 4.289 4.556 0.000 0.000 0.157 357 H C 0.336 175.667 175.328 0.004 0.000 0.845 357 H CA 1.607 57.660 56.048 0.008 0.000 1.246 357 H CB -1.613 28.158 29.762 0.015 0.000 0.933 357 H HN 0.407 nan 8.280 nan 0.000 0.413 358 L N 0.901 121.911 121.223 -0.355 0.000 2.056 358 L HA 0.111 4.451 4.340 0.000 0.000 0.207 358 L C 1.789 178.558 176.870 -0.168 0.000 1.078 358 L CA 1.488 56.133 54.840 -0.324 0.000 0.749 358 L CB -0.129 41.819 42.059 -0.184 0.000 0.901 358 L HN 0.509 nan 8.230 nan 0.000 0.433 359 G N -0.516 108.229 108.800 -0.091 0.000 2.544 359 G HA2 0.477 4.438 3.960 0.000 0.000 0.313 359 G HA3 0.477 4.438 3.960 0.000 0.000 0.313 359 G C -1.208 173.675 174.900 -0.028 0.000 1.316 359 G CA -0.462 44.605 45.100 -0.055 0.000 0.944 359 G HN -0.002 nan 8.290 nan 0.000 0.489 360 N N 0.744 119.432 118.700 -0.020 0.000 2.430 360 N HA 0.329 5.070 4.740 0.000 0.000 0.298 360 N C -0.540 174.975 175.510 0.008 0.000 1.130 360 N CA -0.896 52.149 53.050 -0.008 0.000 0.894 360 N CB 1.003 39.482 38.487 -0.014 0.000 1.209 360 N HN 0.317 nan 8.380 nan 0.000 0.503 361 N N 0.810 119.518 118.700 0.012 0.000 2.420 361 N HA 0.206 4.946 4.740 0.000 0.000 0.262 361 N C -0.633 174.893 175.510 0.025 0.000 1.144 361 N CA 0.079 53.143 53.050 0.023 0.000 0.952 361 N CB 0.458 38.958 38.487 0.023 0.000 1.081 361 N HN 0.244 nan 8.380 nan 0.000 0.480 362 R N 1.036 121.558 120.500 0.036 0.000 2.534 362 R HA 0.431 4.772 4.340 0.000 0.000 0.301 362 R C -0.617 175.717 176.300 0.056 0.000 0.961 362 R CA -0.683 55.443 56.100 0.043 0.000 0.871 362 R CB 1.543 31.871 30.300 0.045 0.000 1.170 362 R HN 0.380 nan 8.270 nan 0.000 0.446 363 T N 2.088 116.677 114.554 0.059 0.000 2.806 363 T HA 0.425 4.776 4.350 0.000 0.000 0.290 363 T C -0.486 174.260 174.700 0.077 0.000 0.966 363 T CA -0.380 61.760 62.100 0.067 0.000 1.060 363 T CB 1.317 70.227 68.868 0.070 0.000 0.927 363 T HN 0.138 nan 8.240 nan 0.000 0.485 364 V N 1.982 121.939 119.914 0.072 0.000 2.969 364 V HA 0.497 4.617 4.120 0.000 0.000 0.304 364 V C -0.193 175.920 176.094 0.031 0.000 1.192 364 V CA -0.921 61.426 62.300 0.078 0.000 0.962 364 V CB 2.593 34.480 31.823 0.107 0.000 1.045 364 V HN 0.932 nan 8.190 nan 0.000 0.428 365 S N 3.349 119.031 115.700 -0.029 0.000 2.584 365 S HA 0.337 4.807 4.470 0.000 0.000 0.273 365 S C 1.320 175.882 174.600 -0.062 0.000 1.311 365 S CA -0.032 58.056 58.200 -0.187 0.000 1.034 365 S CB 0.779 63.580 63.200 -0.665 0.000 0.939 365 S HN 0.773 nan 8.310 nan 0.000 0.513 366 I N 0.863 121.382 120.570 -0.085 0.000 2.756 366 I HA 0.002 4.172 4.170 0.000 0.000 0.262 366 I C 1.043 177.236 176.117 0.127 0.000 1.225 366 I CA 1.161 62.455 61.300 -0.010 0.000 1.472 366 I CB -0.282 37.535 38.000 -0.304 0.000 1.094 366 I HN 0.418 nan 8.210 nan 0.000 0.454 367 D N 1.964 122.405 120.400 0.069 0.000 2.219 367 D HA -0.108 4.533 4.640 0.000 0.000 0.205 367 D C 1.166 177.623 176.300 0.262 0.000 0.970 367 D CA 0.967 55.086 54.000 0.198 0.000 0.851 367 D CB -0.294 40.678 40.800 0.287 0.000 0.943 367 D HN 0.464 nan 8.370 nan 0.000 0.488 368 N N 0.267 119.101 118.700 0.223 0.000 2.346 368 N HA 0.118 4.859 4.740 0.000 0.000 0.225 368 N C -0.175 175.572 175.510 0.396 0.000 1.144 368 N CA 0.115 53.319 53.050 0.256 0.000 0.837 368 N CB 0.875 39.481 38.487 0.198 0.000 1.069 368 N HN 0.227 nan 8.380 nan 0.000 0.487 369 L N 0.468 121.984 121.223 0.488 0.000 2.388 369 L HA 0.466 4.806 4.340 0.000 0.000 0.264 369 L C -0.354 176.766 176.870 0.417 0.000 0.998 369 L CA -0.946 54.214 54.840 0.532 0.000 0.817 369 L CB 2.459 44.831 42.059 0.522 0.000 1.338 369 L HN 0.011 nan 8.230 nan 0.000 0.414 370 K N 1.504 121.847 120.400 -0.094 0.000 2.371 370 K HA 0.632 4.952 4.320 0.000 0.000 0.251 370 K C -2.877 173.248 176.600 -0.791 0.000 0.934 370 K CA -1.921 54.003 56.287 -0.605 0.000 0.798 370 K CB 2.143 34.030 32.500 -1.021 0.000 1.204 370 K HN 0.104 nan 8.250 nan 0.000 0.427 371 P HA 0.014 nan 4.420 nan 0.000 0.276 371 P C -0.598 176.357 177.300 -0.576 0.000 1.264 371 P CA -0.094 62.468 63.100 -0.897 0.000 0.769 371 P CB 0.619 31.708 31.700 -1.019 0.000 0.840 372 T N 2.721 117.035 114.554 -0.401 0.000 2.891 372 T HA 0.026 4.376 4.350 0.000 0.000 0.296 372 T C 0.881 175.391 174.700 -0.317 0.000 1.025 372 T CA 0.623 62.533 62.100 -0.316 0.000 1.149 372 T CB -0.219 68.530 68.868 -0.198 0.000 1.007 372 T HN 0.300 nan 8.240 nan 0.000 0.528 373 S N 2.666 118.147 115.700 -0.365 0.000 2.592 373 S HA 0.162 4.632 4.470 0.000 0.000 0.271 373 S C 0.495 174.830 174.600 -0.442 0.000 1.326 373 S CA -0.624 57.250 58.200 -0.543 0.000 1.024 373 S CB 0.132 62.831 63.200 -0.834 0.000 0.921 373 S HN 0.965 nan 8.310 nan 0.000 0.527 374 H N 1.040 120.048 119.070 -0.104 0.000 2.839 374 H HA -0.140 4.416 4.556 0.000 0.000 0.298 374 H C 0.294 175.578 175.328 -0.073 0.000 1.224 374 H CA 0.823 56.823 56.048 -0.081 0.000 1.144 374 H CB -2.399 27.314 29.762 -0.080 0.000 1.372 374 H HN 0.815 nan 8.280 nan 0.000 0.408 375 Q N 0.000 119.783 119.800 -0.028 0.000 2.315 375 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 375 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 375 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 375 Q HN 0.000 nan 8.270 nan 0.000 0.481