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 3be7_1_G DATA FIRST_RESID 5 DATA SEQUENCE DFLIKSKGYL DIQTGEIIKA DLLIRNGKIA EIGKINTKDA TVISIPDLIL DATA SEQUENCE IPGLMDSHVH IVGNDSKGEE SIADSSHMGT VWGVVNAEKT LMAGFTTVRN DATA SEQUENCE VGAANYADVS VRDAIERGVI NGPTMLVSGP ALGITGGHcD HNLLPPEFNY DATA SEQUENCE SSEGVVDSPW EARKMVRKNR KYGADLIKFc ATGGVMSRNT DVNAKQFTLE DATA SEQUENCE EMKAIVDEAH NHGMKVAAHA HGLIGIKAAI KAGVDSVEHA SFIDDETIDM DATA SEQUENCE AIKNNTVLSM DIFVSDYILG EGAKAGIREE SLNKERLVGK KQRENFMNAH DATA SEQUENCE RRGAIITFGT DAGIFDHGDN AKQFAYMVEW GMTPLEAIQA STIKTATLFG DATA SEQUENCE IENIGQIKEG FDADIVGVIE NPLANIRTLE EVAFVMKEGK VYKR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 175.993 176.300 -0.511 0.000 2.045 5 D CA 0.000 53.821 54.000 -0.298 0.000 0.868 5 D CB 0.000 40.710 40.800 -0.150 0.000 0.688 6 F N 0.815 120.773 119.950 0.014 0.000 2.591 6 F HA 0.542 5.069 4.527 -0.000 0.000 0.309 6 F C -1.126 174.680 175.800 0.010 0.000 1.098 6 F CA -0.804 57.206 58.000 0.017 0.000 0.937 6 F CB 1.923 40.944 39.000 0.036 0.000 1.250 6 F HN 0.136 nan 8.300 nan 0.000 0.447 7 L N 5.290 126.658 121.223 0.242 0.000 2.349 7 L HA 0.595 4.935 4.340 -0.000 0.000 0.278 7 L C -1.089 175.823 176.870 0.071 0.000 0.996 7 L CA -0.475 54.434 54.840 0.116 0.000 0.825 7 L CB 1.397 43.499 42.059 0.071 0.000 1.243 7 L HN 0.548 nan 8.230 nan 0.000 0.412 8 I N 5.001 125.585 120.570 0.024 0.000 2.330 8 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 8 I C 0.045 176.131 176.117 -0.052 0.000 1.025 8 I CA -0.743 60.528 61.300 -0.049 0.000 1.197 8 I CB 0.998 38.947 38.000 -0.086 0.000 1.358 8 I HN 0.318 nan 8.210 nan 0.000 0.467 9 K N 4.643 125.005 120.400 -0.063 0.000 2.248 9 K HA 0.498 4.818 4.320 -0.000 0.000 0.281 9 K C -0.428 176.127 176.600 -0.075 0.000 1.054 9 K CA -0.163 56.094 56.287 -0.049 0.000 0.903 9 K CB 2.013 34.492 32.500 -0.036 0.000 1.077 9 K HN 0.617 nan 8.250 nan 0.000 0.474 10 S N 1.448 117.117 115.700 -0.051 0.000 2.564 10 S HA 0.199 4.669 4.470 -0.000 0.000 0.274 10 S C 0.785 175.366 174.600 -0.030 0.000 1.124 10 S CA -0.702 57.465 58.200 -0.056 0.000 0.869 10 S CB 1.683 64.856 63.200 -0.044 0.000 1.105 10 S HN 0.649 nan 8.310 nan 0.000 0.472 11 K N 2.240 122.618 120.400 -0.036 0.000 2.103 11 K HA 0.195 4.515 4.320 -0.000 0.000 0.207 11 K C 0.702 177.289 176.600 -0.022 0.000 1.048 11 K CA 1.874 58.144 56.287 -0.029 0.000 0.930 11 K CB -0.598 31.882 32.500 -0.034 0.000 0.716 11 K HN 0.877 nan 8.250 nan 0.000 0.444 12 G N -1.951 106.844 108.800 -0.008 0.000 2.328 12 G HA2 0.263 4.222 3.960 -0.000 0.000 0.299 12 G HA3 0.263 4.222 3.960 -0.000 0.000 0.299 12 G C -2.007 172.927 174.900 0.056 0.000 1.435 12 G CA -0.515 44.588 45.100 0.005 0.000 0.865 12 G HN 0.290 nan 8.290 nan 0.000 0.601 13 Y N -0.381 119.896 120.300 -0.038 0.000 2.446 13 Y HA 0.824 5.374 4.550 -0.000 0.000 0.338 13 Y C -0.267 175.608 175.900 -0.042 0.000 1.055 13 Y CA -1.629 56.449 58.100 -0.037 0.000 1.101 13 Y CB 1.870 40.311 38.460 -0.031 0.000 1.221 13 Y HN 0.560 nan 8.280 nan 0.000 0.460 14 L N 4.742 125.978 121.223 0.023 0.000 2.369 14 L HA 0.123 4.463 4.340 -0.000 0.000 0.279 14 L C -0.081 176.794 176.870 0.009 0.000 1.108 14 L CA 0.106 54.908 54.840 -0.062 0.000 0.852 14 L CB 0.189 42.233 42.059 -0.026 0.000 1.169 14 L HN 0.802 nan 8.230 nan 0.000 0.452 15 D N 4.987 125.290 120.400 -0.162 0.000 2.352 15 D HA 0.004 4.644 4.640 -0.000 0.000 0.245 15 D C 0.817 177.103 176.300 -0.022 0.000 1.224 15 D CA 0.006 53.988 54.000 -0.030 0.000 0.879 15 D CB 1.205 41.938 40.800 -0.111 0.000 1.057 15 D HN 0.564 nan 8.370 nan 0.000 0.491 16 I N 3.667 124.241 120.570 0.007 0.000 3.059 16 I HA -0.174 3.996 4.170 -0.000 0.000 0.270 16 I C 2.060 178.174 176.117 -0.005 0.000 1.238 16 I CA 0.544 61.841 61.300 -0.005 0.000 1.478 16 I CB 0.299 38.299 38.000 -0.000 0.000 1.097 16 I HN 0.336 nan 8.210 nan 0.000 0.455 17 Q N 0.149 119.944 119.800 -0.010 0.000 2.016 17 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 17 Q C 2.307 178.301 176.000 -0.010 0.000 0.978 17 Q CA 2.736 58.534 55.803 -0.008 0.000 0.833 17 Q CB -0.405 28.325 28.738 -0.014 0.000 0.895 17 Q HN 0.608 nan 8.270 nan 0.000 0.427 18 T N -4.759 109.783 114.554 -0.020 0.000 2.976 18 T HA 0.275 4.625 4.350 -0.000 0.000 0.257 18 T C 1.556 176.238 174.700 -0.029 0.000 1.051 18 T CA 1.001 63.086 62.100 -0.025 0.000 1.141 18 T CB 0.131 68.978 68.868 -0.036 0.000 0.881 18 T HN 0.439 nan 8.240 nan 0.000 0.461 19 G N 1.331 110.108 108.800 -0.038 0.000 2.308 19 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.221 19 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.221 19 G C -0.001 174.861 174.900 -0.064 0.000 1.032 19 G CA 0.157 45.233 45.100 -0.041 0.000 0.623 19 G HN 0.850 nan 8.290 nan 0.000 0.506 20 E N 1.679 121.834 120.200 -0.074 0.000 2.417 20 E HA 0.292 4.642 4.350 -0.000 0.000 0.261 20 E C 0.576 177.084 176.600 -0.153 0.000 1.000 20 E CA -0.314 56.029 56.400 -0.096 0.000 0.919 20 E CB 0.349 29.998 29.700 -0.086 0.000 0.955 20 E HN 0.744 nan 8.360 nan 0.000 0.455 21 I N 4.979 125.455 120.570 -0.156 0.000 2.496 21 I HA 0.202 4.372 4.170 -0.000 0.000 0.285 21 I C -0.611 175.346 176.117 -0.266 0.000 1.080 21 I CA -0.500 60.667 61.300 -0.222 0.000 1.404 21 I CB 0.468 38.377 38.000 -0.152 0.000 1.403 21 I HN 0.394 nan 8.210 nan 0.000 0.539 22 I N 6.630 126.927 120.570 -0.455 0.000 2.378 22 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 22 I C -0.125 175.837 176.117 -0.259 0.000 0.992 22 I CA -0.792 60.266 61.300 -0.404 0.000 1.154 22 I CB 1.405 39.037 38.000 -0.613 0.000 1.315 22 I HN 0.676 nan 8.210 nan 0.000 0.448 23 K N 5.259 125.591 120.400 -0.113 0.000 2.310 23 K HA 0.584 4.904 4.320 -0.000 0.000 0.290 23 K C -0.526 176.090 176.600 0.026 0.000 1.077 23 K CA 0.007 56.275 56.287 -0.032 0.000 0.922 23 K CB 0.592 33.074 32.500 -0.031 0.000 1.057 23 K HN 0.861 nan 8.250 nan 0.000 0.479 24 A N 3.724 126.602 122.820 0.097 0.000 2.568 24 A HA 0.488 4.808 4.320 -0.000 0.000 0.291 24 A C -1.663 175.974 177.584 0.090 0.000 1.159 24 A CA -0.964 51.143 52.037 0.117 0.000 0.679 24 A CB 1.068 20.193 19.000 0.208 0.000 1.285 24 A HN 0.656 nan 8.150 nan 0.000 0.428 25 D N 0.226 120.659 120.400 0.055 0.000 2.269 25 D HA 0.620 5.260 4.640 -0.000 0.000 0.244 25 D C -0.982 175.320 176.300 0.003 0.000 0.992 25 D CA -0.027 53.987 54.000 0.024 0.000 0.894 25 D CB 1.733 42.542 40.800 0.015 0.000 1.248 25 D HN 0.418 nan 8.370 nan 0.000 0.468 26 L N 1.301 122.517 121.223 -0.012 0.000 2.333 26 L HA 0.406 4.746 4.340 -0.000 0.000 0.280 26 L C -0.708 176.169 176.870 0.011 0.000 1.004 26 L CA -1.040 53.782 54.840 -0.030 0.000 0.820 26 L CB 1.794 43.816 42.059 -0.061 0.000 1.247 26 L HN 0.061 nan 8.230 nan 0.000 0.416 27 L N 5.104 126.336 121.223 0.014 0.000 2.272 27 L HA 0.521 4.861 4.340 -0.000 0.000 0.289 27 L C -0.642 176.262 176.870 0.057 0.000 1.032 27 L CA -0.074 54.791 54.840 0.041 0.000 0.810 27 L CB 0.914 42.990 42.059 0.027 0.000 1.205 27 L HN 0.332 nan 8.230 nan 0.000 0.422 28 I N 6.064 126.696 120.570 0.104 0.000 2.354 28 I HA 0.450 4.620 4.170 -0.000 0.000 0.286 28 I C -0.144 176.036 176.117 0.105 0.000 1.007 28 I CA -0.386 60.990 61.300 0.128 0.000 1.167 28 I CB 1.050 39.179 38.000 0.214 0.000 1.320 28 I HN 0.697 nan 8.210 nan 0.000 0.458 29 R N 4.645 125.185 120.500 0.067 0.000 2.686 29 R HA 0.535 4.875 4.340 -0.000 0.000 0.283 29 R C -0.191 176.133 176.300 0.040 0.000 0.978 29 R CA -0.706 55.417 56.100 0.037 0.000 0.897 29 R CB 1.275 31.582 30.300 0.012 0.000 1.192 29 R HN 0.444 nan 8.270 nan 0.000 0.457 30 N N 1.013 119.731 118.700 0.030 0.000 2.708 30 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 30 N C 0.502 176.041 175.510 0.049 0.000 1.097 30 N CA 1.683 54.752 53.050 0.032 0.000 0.710 30 N CB -0.864 37.635 38.487 0.021 0.000 1.032 30 N HN 1.214 nan 8.380 nan 0.000 0.551 31 G N -1.094 107.749 108.800 0.073 0.000 2.153 31 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.252 31 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.252 31 G C 0.008 174.954 174.900 0.077 0.000 0.994 31 G CA 1.093 46.243 45.100 0.084 0.000 0.698 31 G HN 0.559 nan 8.290 nan 0.000 0.521 32 K N -0.989 119.454 120.400 0.073 0.000 2.395 32 K HA 0.671 4.991 4.320 -0.000 0.000 0.247 32 K C 0.129 176.773 176.600 0.073 0.000 0.973 32 K CA -1.230 55.101 56.287 0.073 0.000 0.828 32 K CB 1.715 34.252 32.500 0.062 0.000 1.272 32 K HN 0.084 nan 8.250 nan 0.000 0.439 33 I N 2.724 123.338 120.570 0.073 0.000 2.389 33 I HA -0.019 4.150 4.170 -0.000 0.000 0.295 33 I C 1.011 177.151 176.117 0.039 0.000 1.117 33 I CA 0.168 61.492 61.300 0.041 0.000 1.317 33 I CB 0.846 38.849 38.000 0.005 0.000 1.431 33 I HN 0.780 nan 8.210 nan 0.000 0.521 34 A N 6.121 128.960 122.820 0.032 0.000 1.843 34 A HA 0.100 4.420 4.320 -0.000 0.000 0.213 34 A C 0.842 178.434 177.584 0.015 0.000 1.202 34 A CA 0.865 52.919 52.037 0.028 0.000 0.607 34 A CB 0.094 19.110 19.000 0.027 0.000 0.847 34 A HN 0.650 nan 8.150 nan 0.000 0.445 35 E N -0.668 119.535 120.200 0.004 0.000 2.248 35 E HA 0.567 4.917 4.350 -0.000 0.000 0.267 35 E C -1.636 174.947 176.600 -0.027 0.000 0.877 35 E CA -0.425 55.973 56.400 -0.004 0.000 0.759 35 E CB 2.037 31.740 29.700 0.004 0.000 1.182 35 E HN 0.346 nan 8.360 nan 0.000 0.418 36 I N 2.018 122.567 120.570 -0.035 0.000 2.354 36 I HA 0.609 4.778 4.170 -0.000 0.000 0.292 36 I C 0.562 176.685 176.117 0.010 0.000 0.989 36 I CA -0.115 61.159 61.300 -0.043 0.000 1.188 36 I CB 1.531 39.479 38.000 -0.086 0.000 1.342 36 I HN 0.727 nan 8.210 nan 0.000 0.457 37 G N 5.343 114.158 108.800 0.026 0.000 2.368 37 G HA2 0.073 4.033 3.960 -0.000 0.000 0.269 37 G HA3 0.073 4.033 3.960 -0.000 0.000 0.269 37 G C -1.577 173.342 174.900 0.031 0.000 1.291 37 G CA -0.861 44.261 45.100 0.037 0.000 0.903 37 G HN 0.423 nan 8.290 nan 0.000 0.483 38 K N 0.581 120.995 120.400 0.023 0.000 2.284 38 K HA 0.583 4.903 4.320 -0.000 0.000 0.287 38 K C -0.803 175.805 176.600 0.013 0.000 1.081 38 K CA -0.183 56.114 56.287 0.017 0.000 0.910 38 K CB 0.072 32.580 32.500 0.013 0.000 1.088 38 K HN 0.386 nan 8.250 nan 0.000 0.478 39 I N 1.803 122.381 120.570 0.012 0.000 2.865 39 I HA 0.334 4.504 4.170 -0.000 0.000 0.302 39 I C -0.387 175.736 176.117 0.010 0.000 1.140 39 I CA -0.869 60.437 61.300 0.011 0.000 1.021 39 I CB 2.102 40.109 38.000 0.011 0.000 1.233 39 I HN 0.500 nan 8.210 nan 0.000 0.427 40 N N -0.390 118.315 118.700 0.009 0.000 2.527 40 N HA 0.099 4.839 4.740 -0.000 0.000 0.279 40 N C 0.203 175.718 175.510 0.008 0.000 1.571 40 N CA -0.092 52.964 53.050 0.010 0.000 0.858 40 N CB 0.141 38.633 38.487 0.008 0.000 1.422 40 N HN 0.714 nan 8.380 nan 0.000 0.491 41 T N -1.564 112.994 114.554 0.007 0.000 2.754 41 T HA 0.058 4.408 4.350 -0.000 0.000 0.238 41 T C 1.383 176.084 174.700 0.001 0.000 1.091 41 T CA 1.128 63.231 62.100 0.004 0.000 1.358 41 T CB -0.088 68.782 68.868 0.003 0.000 1.006 41 T HN 0.138 nan 8.240 nan 0.000 0.411 42 K N 0.589 120.988 120.400 -0.001 0.000 2.230 42 K HA 0.204 4.524 4.320 -0.000 0.000 0.219 42 K C 2.128 178.722 176.600 -0.011 0.000 1.033 42 K CA 0.424 56.707 56.287 -0.006 0.000 0.937 42 K CB -0.314 32.182 32.500 -0.007 0.000 1.018 42 K HN 0.334 nan 8.250 nan 0.000 0.463 43 D N -0.319 120.071 120.400 -0.016 0.000 2.125 43 D HA 0.090 4.730 4.640 -0.000 0.000 0.266 43 D C 0.618 176.893 176.300 -0.042 0.000 1.124 43 D CA 0.977 54.959 54.000 -0.030 0.000 0.913 43 D CB 0.045 40.824 40.800 -0.036 0.000 0.964 43 D HN 0.265 nan 8.370 nan 0.000 0.370 44 A N -0.485 122.294 122.820 -0.068 0.000 3.538 44 A HA 0.502 4.822 4.320 -0.000 0.000 0.174 44 A C 0.148 177.700 177.584 -0.053 0.000 1.733 44 A CA 0.238 52.220 52.037 -0.092 0.000 0.888 44 A CB -0.166 18.721 19.000 -0.189 0.000 1.804 44 A HN 0.440 nan 8.150 nan 0.000 0.626 45 T N -0.845 113.674 114.554 -0.059 0.000 2.902 45 T HA 0.555 4.905 4.350 -0.000 0.000 0.283 45 T C 0.038 174.834 174.700 0.161 0.000 1.009 45 T CA -0.214 61.918 62.100 0.053 0.000 1.051 45 T CB 0.710 69.624 68.868 0.077 0.000 0.999 45 T HN 1.212 nan 8.240 nan 0.000 0.474 46 V N 1.011 120.992 119.914 0.112 0.000 2.811 46 V HA 0.441 4.561 4.120 -0.000 0.000 0.302 46 V C 0.158 176.312 176.094 0.101 0.000 1.063 46 V CA -0.829 61.528 62.300 0.095 0.000 1.088 46 V CB -0.268 31.580 31.823 0.041 0.000 0.982 46 V HN 0.862 nan 8.190 nan 0.000 0.485 47 I N 3.030 123.622 120.570 0.037 0.000 2.330 47 I HA 0.263 4.432 4.170 -0.000 0.000 0.286 47 I C 0.614 176.670 176.117 -0.101 0.000 1.025 47 I CA -0.019 61.245 61.300 -0.059 0.000 1.197 47 I CB 1.471 39.364 38.000 -0.178 0.000 1.358 47 I HN 0.735 nan 8.210 nan 0.000 0.467 48 S N 6.186 121.843 115.700 -0.071 0.000 2.437 48 S HA 0.289 4.759 4.470 -0.000 0.000 0.304 48 S C 0.872 175.404 174.600 -0.113 0.000 1.167 48 S CA -0.093 58.064 58.200 -0.072 0.000 1.106 48 S CB 0.003 63.180 63.200 -0.038 0.000 1.099 48 S HN 0.622 nan 8.310 nan 0.000 0.524 49 I N 6.492 126.975 120.570 -0.144 0.000 3.708 49 I HA 0.157 4.327 4.170 -0.000 0.000 0.302 49 I C -0.780 175.271 176.117 -0.110 0.000 1.255 49 I CA -0.779 60.413 61.300 -0.179 0.000 1.362 49 I CB -0.172 37.648 38.000 -0.302 0.000 1.100 49 I HN 0.504 nan 8.210 nan 0.000 0.434 50 P HA -0.269 nan 4.420 nan 0.000 0.222 50 P C 0.726 177.991 177.300 -0.059 0.000 1.155 50 P CA 1.724 64.786 63.100 -0.063 0.000 0.890 50 P CB -0.167 31.507 31.700 -0.043 0.000 0.790 51 D N -0.958 119.411 120.400 -0.052 0.000 2.349 51 D HA 0.091 4.731 4.640 -0.000 0.000 0.224 51 D C 0.710 176.985 176.300 -0.040 0.000 1.029 51 D CA 0.264 54.240 54.000 -0.040 0.000 0.879 51 D CB 0.109 40.892 40.800 -0.030 0.000 0.906 51 D HN 0.254 nan 8.370 nan 0.000 0.528 52 L N 1.175 122.365 121.223 -0.055 0.000 2.307 52 L HA 0.355 4.695 4.340 -0.000 0.000 0.282 52 L C 0.154 177.001 176.870 -0.039 0.000 1.051 52 L CA -0.817 53.995 54.840 -0.045 0.000 0.804 52 L CB 1.759 43.784 42.059 -0.057 0.000 1.197 52 L HN -0.291 nan 8.230 nan 0.000 0.431 53 I N 3.469 124.024 120.570 -0.024 0.000 2.474 53 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 53 I C -0.240 175.882 176.117 0.008 0.000 1.048 53 I CA -0.036 61.255 61.300 -0.015 0.000 1.383 53 I CB 0.887 38.869 38.000 -0.030 0.000 1.412 53 I HN 0.271 nan 8.210 nan 0.000 0.531 54 L N 7.629 128.876 121.223 0.040 0.000 2.295 54 L HA 0.597 4.936 4.340 -0.000 0.000 0.285 54 L C -0.155 176.762 176.870 0.078 0.000 1.035 54 L CA -0.289 54.597 54.840 0.077 0.000 0.806 54 L CB 1.107 43.228 42.059 0.103 0.000 1.214 54 L HN 0.448 nan 8.230 nan 0.000 0.426 55 I N 0.582 121.179 120.570 0.044 0.000 2.934 55 I HA 0.737 4.907 4.170 -0.000 0.000 0.306 55 I C -2.648 173.471 176.117 0.004 0.000 1.110 55 I CA -2.577 58.730 61.300 0.011 0.000 1.019 55 I CB 2.200 40.161 38.000 -0.064 0.000 1.227 55 I HN 0.328 nan 8.210 nan 0.000 0.434 56 P HA 0.179 nan 4.420 nan 0.000 0.271 56 P C 0.036 177.311 177.300 -0.043 0.000 1.218 56 P CA 0.010 63.107 63.100 -0.005 0.000 0.780 56 P CB 0.527 32.232 31.700 0.008 0.000 0.901 57 G N 2.513 111.296 108.800 -0.030 0.000 2.353 57 G HA2 0.194 4.154 3.960 -0.000 0.000 0.239 57 G HA3 0.194 4.154 3.960 -0.000 0.000 0.239 57 G C -0.237 174.603 174.900 -0.100 0.000 1.295 57 G CA -0.397 44.663 45.100 -0.068 0.000 0.884 57 G HN 0.396 nan 8.290 nan 0.000 0.537 58 L N 1.368 122.445 121.223 -0.242 0.000 2.418 58 L HA 0.470 4.810 4.340 -0.000 0.000 0.265 58 L C 0.703 177.535 176.870 -0.064 0.000 1.143 58 L CA -0.103 54.512 54.840 -0.375 0.000 0.809 58 L CB 1.074 42.530 42.059 -1.005 0.000 1.124 58 L HN 0.352 nan 8.230 nan 0.000 0.456 59 M N 1.958 121.669 119.600 0.185 0.000 2.457 59 M HA 0.352 4.832 4.480 -0.000 0.000 0.300 59 M C -1.412 175.309 176.300 0.701 0.000 1.141 59 M CA -0.600 54.980 55.300 0.467 0.000 0.901 59 M CB 2.447 35.178 32.600 0.219 0.000 1.687 59 M HN 0.384 nan 8.290 nan 0.000 0.449 60 D N 0.680 121.478 120.400 0.663 0.000 2.502 60 D HA 0.326 4.966 4.640 -0.000 0.000 0.249 60 D C 0.105 176.682 176.300 0.462 0.000 1.092 60 D CA -0.062 54.239 54.000 0.502 0.000 0.839 60 D CB 1.778 42.666 40.800 0.146 0.000 1.264 60 D HN 0.677 nan 8.370 nan 0.000 0.511 61 S N 2.336 118.278 115.700 0.404 0.000 2.577 61 S HA 0.077 4.547 4.470 -0.000 0.000 0.219 61 S C 0.347 175.060 174.600 0.188 0.000 0.962 61 S CA -0.084 58.371 58.200 0.426 0.000 0.921 61 S CB -0.147 63.298 63.200 0.408 0.000 0.789 61 S HN 0.576 nan 8.310 nan 0.000 0.497 62 H N 0.447 119.514 119.070 -0.006 0.000 2.888 62 H HA 0.477 5.033 4.556 -0.000 0.000 0.280 62 H C -0.858 174.379 175.328 -0.152 0.000 1.431 62 H CA -0.553 55.425 56.048 -0.116 0.000 1.573 62 H CB 0.891 30.573 29.762 -0.132 0.000 1.924 62 H HN 0.289 nan 8.280 nan 0.000 0.645 63 V N 0.067 119.882 119.914 -0.165 0.000 3.103 63 V HA 0.599 4.719 4.120 -0.000 0.000 0.318 63 V C -0.359 175.534 176.094 -0.335 0.000 1.114 63 V CA -0.741 61.479 62.300 -0.132 0.000 1.020 63 V CB 2.484 34.291 31.823 -0.026 0.000 1.085 63 V HN 0.669 nan 8.190 nan 0.000 0.446 64 H N 1.642 120.740 119.070 0.047 0.000 2.488 64 H HA 0.484 5.040 4.556 -0.000 0.000 0.237 64 H C 0.529 175.912 175.328 0.092 0.000 1.395 64 H CA -0.215 55.847 56.048 0.024 0.000 1.491 64 H CB 1.531 31.288 29.762 -0.009 0.000 1.567 64 H HN 0.644 nan 8.280 nan 0.000 0.508 65 I N 0.800 121.387 120.570 0.028 0.000 2.286 65 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 65 I C 1.163 177.206 176.117 -0.124 0.000 1.104 65 I CA 0.994 62.146 61.300 -0.247 0.000 1.397 65 I CB 0.571 38.428 38.000 -0.238 0.000 1.072 65 I HN 0.159 nan 8.210 nan 0.000 0.417 66 V N 1.019 120.920 119.914 -0.022 0.000 2.439 66 V HA 0.790 4.910 4.120 -0.000 0.000 0.282 66 V C -0.116 175.991 176.094 0.022 0.000 1.039 66 V CA 0.157 62.464 62.300 0.012 0.000 0.913 66 V CB 0.609 32.436 31.823 0.008 0.000 0.983 66 V HN 0.343 nan 8.190 nan 0.000 0.460 67 G N 4.221 113.035 108.800 0.023 0.000 2.352 67 G HA2 0.077 4.037 3.960 -0.000 0.000 0.303 67 G HA3 0.077 4.037 3.960 -0.000 0.000 0.303 67 G C -1.472 173.379 174.900 -0.081 0.000 1.593 67 G CA -0.855 44.226 45.100 -0.031 0.000 0.963 67 G HN 0.967 nan 8.290 nan 0.000 0.685 68 N N 0.438 119.065 118.700 -0.122 0.000 2.470 68 N HA 0.277 5.017 4.740 -0.000 0.000 0.268 68 N C 0.123 175.322 175.510 -0.518 0.000 1.136 68 N CA -0.254 52.663 53.050 -0.223 0.000 0.961 68 N CB 1.258 39.698 38.487 -0.078 0.000 1.067 68 N HN 0.457 nan 8.380 nan 0.000 0.468 69 D N 0.550 120.216 120.400 -1.225 0.000 2.398 69 D HA 0.063 4.703 4.640 -0.000 0.000 0.210 69 D C -0.266 175.576 176.300 -0.763 0.000 1.094 69 D CA 0.175 53.452 54.000 -1.205 0.000 0.839 69 D CB 0.363 40.068 40.800 -1.824 0.000 0.963 69 D HN 0.349 nan 8.370 nan 0.000 0.506 70 S N 1.202 116.687 115.700 -0.358 0.000 2.549 70 S HA 0.184 4.654 4.470 -0.000 0.000 0.283 70 S C 0.433 175.013 174.600 -0.032 0.000 1.320 70 S CA 0.158 58.387 58.200 0.048 0.000 1.058 70 S CB 1.392 64.738 63.200 0.244 0.000 0.882 70 S HN -0.004 nan 8.310 nan 0.000 0.498 71 K N 0.662 121.065 120.400 0.005 0.000 2.352 71 K HA 0.795 5.115 4.320 -0.000 0.000 0.240 71 K C 0.667 177.272 176.600 0.009 0.000 1.017 71 K CA 0.410 56.690 56.287 -0.012 0.000 0.851 71 K CB 1.318 33.808 32.500 -0.016 0.000 1.261 71 K HN 0.781 nan 8.250 nan 0.000 0.451 72 G N 0.789 109.587 108.800 -0.002 0.000 2.512 72 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.240 72 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.240 72 G C 0.487 175.389 174.900 0.004 0.000 1.246 72 G CA 0.350 45.451 45.100 0.003 0.000 0.919 72 G HN 0.588 nan 8.290 nan 0.000 0.577 73 E N 0.458 120.662 120.200 0.008 0.000 2.158 73 E HA 0.034 4.384 4.350 -0.000 0.000 0.191 73 E C 2.372 178.978 176.600 0.010 0.000 0.982 73 E CA 1.116 57.520 56.400 0.005 0.000 0.823 73 E CB -0.040 29.663 29.700 0.006 0.000 0.766 73 E HN 0.666 nan 8.360 nan 0.000 0.468 74 E N 0.528 120.740 120.200 0.019 0.000 2.153 74 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 74 E C 1.871 178.487 176.600 0.027 0.000 0.988 74 E CA 1.364 57.780 56.400 0.026 0.000 0.811 74 E CB -0.024 29.699 29.700 0.038 0.000 0.746 74 E HN 0.131 nan 8.360 nan 0.000 0.466 75 S N -0.080 115.635 115.700 0.025 0.000 2.605 75 S HA 0.048 4.518 4.470 -0.000 0.000 0.217 75 S C 1.654 176.257 174.600 0.004 0.000 0.958 75 S CA -0.250 57.966 58.200 0.027 0.000 0.919 75 S CB 0.095 63.312 63.200 0.028 0.000 0.780 75 S HN 0.104 nan 8.310 nan 0.000 0.507 76 I N 1.850 122.417 120.570 -0.004 0.000 2.353 76 I HA 0.250 4.420 4.170 -0.000 0.000 0.248 76 I C 2.048 178.146 176.117 -0.031 0.000 1.119 76 I CA 1.119 62.407 61.300 -0.021 0.000 1.417 76 I CB -0.207 37.780 38.000 -0.020 0.000 1.078 76 I HN 0.408 nan 8.210 nan 0.000 0.421 77 A N -0.663 122.146 122.820 -0.019 0.000 2.500 77 A HA 0.222 4.542 4.320 -0.000 0.000 0.267 77 A C 0.152 177.728 177.584 -0.014 0.000 1.290 77 A CA -0.375 51.647 52.037 -0.024 0.000 0.928 77 A CB -0.639 18.352 19.000 -0.015 0.000 1.066 77 A HN 0.233 nan 8.150 nan 0.000 0.516 78 D N 1.911 122.308 120.400 -0.004 0.000 2.493 78 D HA 0.205 4.845 4.640 -0.000 0.000 0.240 78 D C 1.076 177.375 176.300 -0.000 0.000 1.142 78 D CA 0.674 54.683 54.000 0.015 0.000 0.872 78 D CB 1.001 41.822 40.800 0.034 0.000 1.173 78 D HN 0.445 nan 8.370 nan 0.000 0.467 79 S N 0.977 116.689 115.700 0.021 0.000 2.617 79 S HA 0.059 4.528 4.470 -0.000 0.000 0.259 79 S C 1.419 176.006 174.600 -0.022 0.000 1.301 79 S CA 0.045 58.249 58.200 0.007 0.000 0.984 79 S CB 0.905 64.151 63.200 0.076 0.000 0.954 79 S HN 0.388 nan 8.310 nan 0.000 0.572 80 S N -0.071 115.561 115.700 -0.114 0.000 2.507 80 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 80 S C 1.401 175.897 174.600 -0.173 0.000 0.988 80 S CA 0.689 58.786 58.200 -0.171 0.000 0.944 80 S CB -0.867 62.185 63.200 -0.248 0.000 0.762 80 S HN 0.827 nan 8.310 nan 0.000 0.526 81 H N 0.148 119.226 119.070 0.013 0.000 2.502 81 H HA 0.194 4.750 4.556 -0.000 0.000 0.283 81 H C 1.903 177.256 175.328 0.042 0.000 1.015 81 H CA 1.356 57.416 56.048 0.020 0.000 1.298 81 H CB -0.250 29.517 29.762 0.008 0.000 1.411 81 H HN 0.446 nan 8.280 nan 0.000 0.556 82 M N 0.645 120.342 119.600 0.162 0.000 2.117 82 M HA -0.029 4.451 4.480 -0.000 0.000 0.262 82 M C 2.370 178.834 176.300 0.273 0.000 1.065 82 M CA 1.536 56.950 55.300 0.189 0.000 1.114 82 M CB -0.655 32.059 32.600 0.190 0.000 1.361 82 M HN 0.181 nan 8.290 nan 0.000 0.408 83 G N -1.773 107.133 108.800 0.177 0.000 2.448 83 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.219 83 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.219 83 G C 1.337 176.325 174.900 0.147 0.000 1.127 83 G CA 1.394 46.586 45.100 0.153 0.000 0.766 83 G HN 0.534 nan 8.290 nan 0.000 0.552 84 T N 0.620 115.242 114.554 0.114 0.000 2.896 84 T HA -0.021 4.329 4.350 -0.000 0.000 0.263 84 T C 2.534 177.285 174.700 0.085 0.000 1.050 84 T CA 0.813 62.969 62.100 0.093 0.000 1.140 84 T CB -0.119 68.812 68.868 0.104 0.000 0.877 84 T HN 0.060 nan 8.240 nan 0.000 0.457 85 V N 0.142 120.103 119.914 0.078 0.000 2.287 85 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 85 V C 2.102 178.170 176.094 -0.044 0.000 1.053 85 V CA 1.518 63.808 62.300 -0.016 0.000 1.027 85 V CB -0.763 31.013 31.823 -0.080 0.000 0.646 85 V HN 0.579 nan 8.190 nan 0.000 0.447 86 W N 0.523 121.818 121.300 -0.007 0.000 2.374 86 W HA -0.036 4.624 4.660 -0.000 0.000 0.288 86 W C 2.492 178.980 176.519 -0.052 0.000 1.218 86 W CA 1.229 58.563 57.345 -0.018 0.000 1.245 86 W CB -0.713 28.741 29.460 -0.010 0.000 1.126 86 W HN 0.302 nan 8.180 nan 0.000 0.545 87 G N -0.173 108.727 108.800 0.166 0.000 2.422 87 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 87 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 87 G C 1.381 176.281 174.900 -0.000 0.000 1.146 87 G CA 1.483 46.608 45.100 0.041 0.000 0.769 87 G HN 0.151 nan 8.290 nan 0.000 0.547 88 V N 0.633 120.550 119.914 0.005 0.000 2.295 88 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 88 V C 3.007 179.087 176.094 -0.023 0.000 1.049 88 V CA 1.523 63.812 62.300 -0.018 0.000 1.024 88 V CB -0.566 31.241 31.823 -0.027 0.000 0.648 88 V HN 0.253 nan 8.190 nan 0.000 0.447 89 V N 0.842 120.741 119.914 -0.025 0.000 2.255 89 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 89 V C 2.268 178.382 176.094 0.033 0.000 1.051 89 V CA 2.337 64.632 62.300 -0.009 0.000 1.018 89 V CB -0.931 30.864 31.823 -0.047 0.000 0.641 89 V HN 0.555 nan 8.190 nan 0.000 0.445 90 N N 0.292 119.012 118.700 0.034 0.000 2.381 90 N HA -0.036 4.704 4.740 -0.000 0.000 0.182 90 N C 1.725 177.150 175.510 -0.140 0.000 1.025 90 N CA 1.338 54.337 53.050 -0.084 0.000 0.888 90 N CB -0.405 37.871 38.487 -0.352 0.000 0.965 90 N HN 0.522 nan 8.380 nan 0.000 0.438 91 A N 0.960 123.724 122.820 -0.093 0.000 1.872 91 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 91 A C 2.177 179.737 177.584 -0.039 0.000 1.187 91 A CA 1.390 53.384 52.037 -0.072 0.000 0.614 91 A CB -0.558 18.406 19.000 -0.060 0.000 0.826 91 A HN 0.340 nan 8.150 nan 0.000 0.442 92 E N 0.063 120.249 120.200 -0.023 0.000 2.058 92 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 92 E C 1.973 178.589 176.600 0.028 0.000 0.997 92 E CA 1.576 57.971 56.400 -0.007 0.000 0.801 92 E CB -0.116 29.589 29.700 0.009 0.000 0.746 92 E HN 0.569 nan 8.360 nan 0.000 0.450 93 K N -0.462 119.971 120.400 0.054 0.000 2.103 93 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 93 K C 2.208 178.883 176.600 0.124 0.000 1.048 93 K CA 1.742 58.090 56.287 0.102 0.000 0.930 93 K CB -0.150 32.435 32.500 0.142 0.000 0.716 93 K HN 0.182 nan 8.250 nan 0.000 0.444 94 T N 1.753 116.367 114.554 0.100 0.000 2.812 94 T HA -0.103 4.247 4.350 -0.000 0.000 0.264 94 T C 1.764 176.565 174.700 0.170 0.000 1.042 94 T CA 0.898 63.077 62.100 0.132 0.000 1.140 94 T CB -0.127 68.786 68.868 0.075 0.000 0.870 94 T HN 0.125 nan 8.240 nan 0.000 0.445 95 L N 0.711 121.977 121.223 0.071 0.000 2.056 95 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 95 L C 2.099 178.984 176.870 0.026 0.000 1.078 95 L CA 1.622 56.467 54.840 0.009 0.000 0.749 95 L CB -0.570 41.400 42.059 -0.148 0.000 0.901 95 L HN 0.097 nan 8.230 nan 0.000 0.433 96 M N -0.296 119.332 119.600 0.047 0.000 2.296 96 M HA -0.007 4.473 4.480 -0.000 0.000 0.265 96 M C 2.210 178.568 176.300 0.097 0.000 1.064 96 M CA 1.333 56.671 55.300 0.063 0.000 1.109 96 M CB -1.577 31.066 32.600 0.071 0.000 1.396 96 M HN 0.468 nan 8.290 nan 0.000 0.430 97 A N -0.472 122.446 122.820 0.163 0.000 2.239 97 A HA 0.342 4.662 4.320 -0.000 0.000 0.209 97 A C 1.698 179.409 177.584 0.212 0.000 1.171 97 A CA 1.109 53.286 52.037 0.234 0.000 0.768 97 A CB -0.761 18.448 19.000 0.348 0.000 0.790 97 A HN 0.647 nan 8.150 nan 0.000 0.478 98 G N -2.488 106.381 108.800 0.115 0.000 2.144 98 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 98 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 98 G C -0.127 174.678 174.900 -0.159 0.000 0.988 98 G CA -0.107 44.960 45.100 -0.056 0.000 0.659 98 G HN 0.318 nan 8.290 nan 0.000 0.522 99 F N 1.763 121.741 119.950 0.046 0.000 2.391 99 F HA 0.511 5.038 4.527 -0.000 0.000 0.359 99 F C 1.647 177.469 175.800 0.036 0.000 1.122 99 F CA 0.476 58.518 58.000 0.070 0.000 1.120 99 F CB 1.853 40.926 39.000 0.123 0.000 1.142 99 F HN 0.096 nan 8.300 nan 0.000 0.483 100 T N -2.441 112.207 114.554 0.158 0.000 2.969 100 T HA 0.177 4.527 4.350 -0.000 0.000 0.250 100 T C 0.445 175.212 174.700 0.112 0.000 1.021 100 T CA 0.080 62.226 62.100 0.077 0.000 1.003 100 T CB 0.231 69.116 68.868 0.029 0.000 1.040 100 T HN 0.391 nan 8.240 nan 0.000 0.492 101 T N 2.540 117.214 114.554 0.200 0.000 3.011 101 T HA 0.662 5.012 4.350 -0.000 0.000 0.303 101 T C -0.790 174.117 174.700 0.345 0.000 0.997 101 T CA -0.705 61.536 62.100 0.235 0.000 1.007 101 T CB 2.075 71.115 68.868 0.287 0.000 1.017 101 T HN 0.444 nan 8.240 nan 0.000 0.443 102 V N 1.134 121.148 119.914 0.167 0.000 3.001 102 V HA 0.761 4.881 4.120 -0.000 0.000 0.314 102 V C -0.561 175.409 176.094 -0.206 0.000 1.099 102 V CA -1.520 60.847 62.300 0.111 0.000 0.989 102 V CB 2.197 34.072 31.823 0.087 0.000 1.040 102 V HN 0.795 nan 8.190 nan 0.000 0.434 103 R N 2.196 122.545 120.500 -0.253 0.000 2.247 103 R HA 0.416 4.756 4.340 -0.000 0.000 0.329 103 R C -0.302 175.843 176.300 -0.260 0.000 1.014 103 R CA -0.249 55.616 56.100 -0.393 0.000 0.907 103 R CB 0.374 30.402 30.300 -0.454 0.000 1.146 103 R HN 0.959 nan 8.270 nan 0.000 0.499 104 N N 1.688 120.245 118.700 -0.239 0.000 2.497 104 N HA 0.027 4.767 4.740 -0.000 0.000 0.271 104 N C 0.101 175.435 175.510 -0.293 0.000 1.142 104 N CA 0.003 52.903 53.050 -0.250 0.000 0.965 104 N CB 1.361 39.752 38.487 -0.161 0.000 1.077 104 N HN 0.273 nan 8.380 nan 0.000 0.462 105 V N 1.758 121.396 119.914 -0.461 0.000 3.398 105 V HA 0.501 4.621 4.120 -0.000 0.000 0.298 105 V C 0.109 176.050 176.094 -0.255 0.000 1.496 105 V CA 0.383 62.411 62.300 -0.452 0.000 1.044 105 V CB 0.045 31.437 31.823 -0.719 0.000 0.880 105 V HN 0.823 nan 8.190 nan 0.000 0.443 106 G N 0.345 109.073 108.800 -0.121 0.000 1.930 106 G HA2 0.603 4.563 3.960 -0.000 0.000 0.286 106 G HA3 0.603 4.563 3.960 -0.000 0.000 0.286 106 G C -0.790 174.194 174.900 0.140 0.000 2.113 106 G CA 0.340 45.496 45.100 0.095 0.000 0.875 106 G HN 0.541 nan 8.290 nan 0.000 0.543 107 A N 0.963 123.793 122.820 0.016 0.000 2.387 107 A HA 1.071 5.391 4.320 -0.000 0.000 0.298 107 A C 0.299 177.822 177.584 -0.102 0.000 1.165 107 A CA -0.119 51.907 52.037 -0.018 0.000 0.814 107 A CB 1.596 20.584 19.000 -0.019 0.000 1.357 107 A HN 2.287 nan 8.150 nan 0.000 0.443 108 A N -0.809 121.940 122.820 -0.118 0.000 2.320 108 A HA 0.657 4.977 4.320 -0.000 0.000 0.334 108 A C 0.309 177.767 177.584 -0.210 0.000 1.147 108 A CA -0.067 51.864 52.037 -0.175 0.000 0.820 108 A CB 0.000 18.922 19.000 -0.130 0.000 1.218 108 A HN 1.337 nan 8.150 nan 0.000 0.482 109 N N -1.130 117.398 118.700 -0.287 0.000 2.909 109 N HA -0.271 4.469 4.740 -0.000 0.000 0.242 109 N C -0.794 174.653 175.510 -0.105 0.000 0.975 109 N CA 1.046 53.974 53.050 -0.204 0.000 0.921 109 N CB -1.635 36.772 38.487 -0.133 0.000 1.112 109 N HN 0.857 nan 8.380 nan 0.000 0.581 110 Y N -3.728 116.544 120.300 -0.047 0.000 4.177 110 Y HA -0.309 4.241 4.550 -0.000 0.000 0.227 110 Y C 1.582 177.469 175.900 -0.022 0.000 1.154 110 Y CA 0.587 58.671 58.100 -0.027 0.000 1.887 110 Y CB -2.125 36.319 38.460 -0.026 0.000 1.594 110 Y HN 0.440 nan 8.280 nan 0.000 0.668 111 A N 0.302 123.139 122.820 0.029 0.000 1.968 111 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 111 A C 2.072 179.674 177.584 0.030 0.000 1.169 111 A CA 1.574 53.626 52.037 0.024 0.000 0.638 111 A CB -0.326 18.666 19.000 -0.014 0.000 0.812 111 A HN 0.602 nan 8.150 nan 0.000 0.446 112 D N 0.568 120.980 120.400 0.020 0.000 2.104 112 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 112 D C 1.932 178.251 176.300 0.031 0.000 0.994 112 D CA 1.812 55.820 54.000 0.013 0.000 0.830 112 D CB -1.384 39.413 40.800 -0.006 0.000 0.959 112 D HN 0.501 nan 8.370 nan 0.000 0.452 113 V N 0.232 120.191 119.914 0.075 0.000 2.407 113 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 113 V C 2.220 178.346 176.094 0.053 0.000 1.055 113 V CA 2.304 64.648 62.300 0.073 0.000 1.049 113 V CB -0.523 31.368 31.823 0.113 0.000 0.662 113 V HN 0.154 nan 8.190 nan 0.000 0.455 114 S N 0.216 115.952 115.700 0.060 0.000 2.353 114 S HA -0.163 4.307 4.470 -0.000 0.000 0.222 114 S C 1.914 176.531 174.600 0.029 0.000 1.035 114 S CA 1.839 60.067 58.200 0.046 0.000 1.025 114 S CB -0.428 62.804 63.200 0.054 0.000 0.902 114 S HN 0.547 nan 8.310 nan 0.000 0.440 115 V N 2.109 122.036 119.914 0.023 0.000 2.332 115 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 115 V C 2.511 178.604 176.094 -0.001 0.000 1.055 115 V CA 1.935 64.240 62.300 0.008 0.000 1.038 115 V CB -0.697 31.126 31.823 -0.001 0.000 0.651 115 V HN 0.396 nan 8.190 nan 0.000 0.450 116 R N 0.206 120.705 120.500 -0.002 0.000 2.097 116 R HA -0.249 4.091 4.340 -0.000 0.000 0.236 116 R C 2.032 178.333 176.300 0.002 0.000 1.135 116 R CA 2.570 58.666 56.100 -0.006 0.000 0.934 116 R CB -0.473 29.823 30.300 -0.007 0.000 0.846 116 R HN 0.497 nan 8.270 nan 0.000 0.431 117 D N -0.088 120.318 120.400 0.011 0.000 2.178 117 D HA -0.078 4.562 4.640 -0.000 0.000 0.202 117 D C 1.695 178.003 176.300 0.014 0.000 0.974 117 D CA 1.362 55.370 54.000 0.013 0.000 0.841 117 D CB -0.223 40.587 40.800 0.018 0.000 0.953 117 D HN 0.423 nan 8.370 nan 0.000 0.478 118 A N 0.368 123.196 122.820 0.013 0.000 1.933 118 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 118 A C 2.275 179.867 177.584 0.014 0.000 1.175 118 A CA 0.911 52.957 52.037 0.014 0.000 0.628 118 A CB -0.637 18.370 19.000 0.012 0.000 0.814 118 A HN 0.205 nan 8.150 nan 0.000 0.444 119 I N -0.898 119.677 120.570 0.007 0.000 2.202 119 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 119 I C 2.515 178.642 176.117 0.017 0.000 1.091 119 I CA 1.666 62.968 61.300 0.005 0.000 1.368 119 I CB -0.313 37.678 38.000 -0.015 0.000 1.058 119 I HN 0.505 nan 8.210 nan 0.000 0.410 120 E N 1.315 121.523 120.200 0.014 0.000 2.097 120 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 120 E C 2.217 178.833 176.600 0.026 0.000 1.000 120 E CA 1.451 57.863 56.400 0.020 0.000 0.804 120 E CB 0.042 29.751 29.700 0.014 0.000 0.740 120 E HN 0.346 nan 8.360 nan 0.000 0.454 121 R N -1.188 119.326 120.500 0.024 0.000 2.307 121 R HA 0.062 4.402 4.340 -0.000 0.000 0.199 121 R C 1.262 177.581 176.300 0.031 0.000 1.000 121 R CA 0.552 56.666 56.100 0.024 0.000 1.023 121 R CB 0.251 30.563 30.300 0.019 0.000 0.908 121 R HN 0.366 nan 8.270 nan 0.000 0.473 122 G N 0.105 108.929 108.800 0.040 0.000 2.143 122 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 122 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 122 G C 0.733 175.660 174.900 0.045 0.000 0.991 122 G CA 0.281 45.413 45.100 0.054 0.000 0.689 122 G HN 0.189 nan 8.290 nan 0.000 0.522 123 V N 0.235 120.169 119.914 0.033 0.000 2.358 123 V HA 0.157 4.277 4.120 -0.000 0.000 0.246 123 V C 1.652 177.763 176.094 0.028 0.000 1.047 123 V CA 2.230 64.545 62.300 0.026 0.000 1.035 123 V CB -0.496 31.338 31.823 0.018 0.000 0.658 123 V HN 0.851 nan 8.190 nan 0.000 0.452 124 I N -3.453 117.135 120.570 0.030 0.000 3.145 124 I HA 0.593 4.763 4.170 -0.000 0.000 0.313 124 I C -0.981 175.158 176.117 0.036 0.000 1.122 124 I CA -1.076 60.241 61.300 0.028 0.000 0.987 124 I CB 1.958 39.963 38.000 0.009 0.000 1.236 124 I HN -0.152 nan 8.210 nan 0.000 0.453 125 N N 1.548 120.268 118.700 0.033 0.000 2.498 125 N HA 0.778 5.518 4.740 -0.000 0.000 0.287 125 N C -0.159 175.305 175.510 -0.077 0.000 1.097 125 N CA -0.088 52.960 53.050 -0.003 0.000 0.973 125 N CB 1.707 40.226 38.487 0.053 0.000 1.153 125 N HN 1.062 nan 8.380 nan 0.000 0.472 126 G N 0.802 109.504 108.800 -0.163 0.000 2.322 126 G HA2 0.283 4.243 3.960 -0.000 0.000 0.295 126 G HA3 0.283 4.243 3.960 -0.000 0.000 0.295 126 G C -3.305 171.501 174.900 -0.158 0.000 1.369 126 G CA -0.660 44.358 45.100 -0.137 0.000 0.821 126 G HN 0.306 nan 8.290 nan 0.000 0.536 127 P HA 0.363 nan 4.420 nan 0.000 0.278 127 P C -0.084 177.201 177.300 -0.025 0.000 1.266 127 P CA -0.068 63.005 63.100 -0.044 0.000 0.807 127 P CB 0.736 32.455 31.700 0.031 0.000 1.094 128 T N 1.906 116.461 114.554 0.002 0.000 2.769 128 T HA 0.223 4.573 4.350 -0.000 0.000 0.293 128 T C 0.522 175.215 174.700 -0.011 0.000 0.931 128 T CA 0.397 62.500 62.100 0.005 0.000 1.139 128 T CB -0.706 68.180 68.868 0.029 0.000 0.881 128 T HN 0.242 nan 8.240 nan 0.000 0.532 129 M N 4.048 123.626 119.600 -0.038 0.000 2.209 129 M HA 0.400 4.880 4.480 -0.000 0.000 0.355 129 M C -0.342 175.894 176.300 -0.107 0.000 1.171 129 M CA -0.475 54.779 55.300 -0.078 0.000 1.069 129 M CB 1.112 33.672 32.600 -0.067 0.000 1.622 129 M HN 0.304 nan 8.290 nan 0.000 0.459 130 L N 4.665 125.770 121.223 -0.196 0.000 2.275 130 L HA 0.632 4.971 4.340 -0.000 0.000 0.288 130 L C -0.344 176.419 176.870 -0.179 0.000 1.046 130 L CA -0.963 53.756 54.840 -0.201 0.000 0.805 130 L CB 0.894 42.758 42.059 -0.325 0.000 1.193 130 L HN 0.510 nan 8.230 nan 0.000 0.426 131 V N 0.010 119.861 119.914 -0.104 0.000 2.815 131 V HA 0.542 4.662 4.120 -0.000 0.000 0.314 131 V C 0.597 176.666 176.094 -0.041 0.000 1.064 131 V CA -0.236 62.018 62.300 -0.076 0.000 0.952 131 V CB 1.827 33.631 31.823 -0.032 0.000 1.020 131 V HN 0.812 nan 8.190 nan 0.000 0.439 132 S N 1.235 116.912 115.700 -0.039 0.000 2.511 132 S HA 0.488 4.957 4.470 -0.000 0.000 0.214 132 S C 1.262 175.888 174.600 0.043 0.000 0.997 132 S CA 0.517 58.711 58.200 -0.011 0.000 0.908 132 S CB -0.432 62.742 63.200 -0.043 0.000 0.803 132 S HN 2.534 nan 8.310 nan 0.000 0.504 133 G N 2.233 111.070 108.800 0.061 0.000 2.598 133 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.269 133 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.269 133 G C -2.987 171.861 174.900 -0.086 0.000 1.289 133 G CA -0.449 44.665 45.100 0.025 0.000 0.926 133 G HN 0.477 nan 8.290 nan 0.000 0.567 134 P HA 0.450 nan 4.420 nan 0.000 0.265 134 P C 0.207 177.500 177.300 -0.012 0.000 1.193 134 P CA 0.795 63.825 63.100 -0.115 0.000 0.765 134 P CB 0.692 32.295 31.700 -0.161 0.000 0.823 135 A N 4.658 127.485 122.820 0.012 0.000 2.477 135 A HA 0.255 4.575 4.320 -0.000 0.000 0.246 135 A C 0.184 177.834 177.584 0.109 0.000 1.078 135 A CA -0.274 51.806 52.037 0.072 0.000 0.770 135 A CB -0.433 18.609 19.000 0.070 0.000 1.011 135 A HN 0.499 nan 8.150 nan 0.000 0.494 136 L N 2.304 123.646 121.223 0.199 0.000 2.349 136 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 136 L C 0.815 177.926 176.870 0.401 0.000 1.115 136 L CA -0.027 54.970 54.840 0.262 0.000 0.820 136 L CB 0.830 43.030 42.059 0.234 0.000 1.135 136 L HN 0.848 nan 8.230 nan 0.000 0.445 137 G N 2.238 111.221 108.800 0.305 0.000 2.677 137 G HA2 0.549 4.509 3.960 -0.000 0.000 0.291 137 G HA3 0.549 4.509 3.960 -0.000 0.000 0.291 137 G C -0.836 173.941 174.900 -0.204 0.000 1.435 137 G CA -0.857 44.276 45.100 0.055 0.000 0.826 137 G HN 0.663 nan 8.290 nan 0.000 0.491 138 I N -1.395 118.794 120.570 -0.635 0.000 3.004 138 I HA 0.476 4.646 4.170 -0.000 0.000 0.287 138 I C 0.496 176.497 176.117 -0.193 0.000 1.144 138 I CA -0.414 60.635 61.300 -0.420 0.000 1.353 138 I CB 0.421 38.133 38.000 -0.481 0.000 1.417 138 I HN 0.324 nan 8.210 nan 0.000 0.602 139 T N 3.985 118.465 114.554 -0.122 0.000 2.831 139 T HA 0.302 4.652 4.350 -0.000 0.000 0.291 139 T C 1.049 175.700 174.700 -0.082 0.000 0.981 139 T CA 1.160 63.210 62.100 -0.083 0.000 1.174 139 T CB 0.177 69.013 68.868 -0.053 0.000 0.929 139 T HN 1.228 nan 8.240 nan 0.000 0.532 140 G N 2.697 111.456 108.800 -0.069 0.000 2.176 140 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.253 140 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.253 140 G C 0.576 175.441 174.900 -0.058 0.000 0.979 140 G CA -0.022 45.046 45.100 -0.054 0.000 0.641 140 G HN 1.115 nan 8.290 nan 0.000 0.530 141 G N -1.167 107.584 108.800 -0.081 0.000 2.525 141 G HA2 0.411 4.371 3.960 -0.000 0.000 0.276 141 G HA3 0.411 4.371 3.960 -0.000 0.000 0.276 141 G C 0.709 175.592 174.900 -0.028 0.000 1.388 141 G CA 0.734 45.795 45.100 -0.066 0.000 1.050 141 G HN 0.694 nan 8.290 nan 0.000 0.520 142 H N -1.327 117.683 119.070 -0.101 0.000 2.357 142 H HA -0.137 4.419 4.556 0.000 0.000 0.301 142 H C 2.096 177.346 175.328 -0.131 0.000 1.082 142 H CA 1.917 57.885 56.048 -0.134 0.000 1.342 142 H CB -0.409 29.205 29.762 -0.246 0.000 1.389 142 H HN 0.404 nan 8.280 nan 0.000 0.511 143 c N 0.489 118.934 118.600 -0.258 0.000 2.435 143 c HA 0.338 4.908 4.570 -0.000 0.000 0.326 143 c C 0.300 174.312 174.090 -0.130 0.000 1.328 143 c CA -1.098 55.082 56.329 -0.249 0.000 1.741 143 c CB -1.412 41.019 42.510 -0.132 0.000 1.998 143 c HN 0.360 nan 8.230 nan 0.000 0.585 144 D N 0.433 120.764 120.400 -0.115 0.000 2.277 144 D HA 0.203 4.843 4.640 -0.000 0.000 0.250 144 D C -0.552 175.729 176.300 -0.032 0.000 1.032 144 D CA -0.118 53.838 54.000 -0.073 0.000 0.947 144 D CB 0.702 41.457 40.800 -0.074 0.000 1.159 144 D HN 0.564 nan 8.370 nan 0.000 0.460 145 H N 1.820 120.855 119.070 -0.058 0.000 2.820 145 H HA 0.315 4.871 4.556 0.000 0.000 0.278 145 H C -0.329 175.017 175.328 0.030 0.000 1.142 145 H CA -0.267 55.790 56.048 0.015 0.000 1.346 145 H CB 0.065 29.937 29.762 0.183 0.000 1.438 145 H HN 0.116 nan 8.280 nan 0.000 0.473 146 N N 4.347 122.889 118.700 -0.263 0.000 2.327 146 N HA 0.101 4.841 4.740 -0.000 0.000 0.231 146 N C 0.029 175.409 175.510 -0.217 0.000 1.130 146 N CA 0.201 53.151 53.050 -0.166 0.000 0.845 146 N CB 0.330 38.749 38.487 -0.114 0.000 1.073 146 N HN 0.633 nan 8.380 nan 0.000 0.496 147 L N -0.956 120.038 121.223 -0.381 0.000 2.701 147 L HA 0.356 4.696 4.340 -0.000 0.000 0.238 147 L C 0.086 176.873 176.870 -0.138 0.000 1.106 147 L CA 0.295 54.944 54.840 -0.318 0.000 0.898 147 L CB 0.486 42.237 42.059 -0.513 0.000 1.188 147 L HN 0.058 nan 8.230 nan 0.000 0.508 148 L N -0.129 121.064 121.223 -0.049 0.000 2.344 148 L HA 0.457 4.797 4.340 -0.000 0.000 0.272 148 L C -1.897 175.010 176.870 0.061 0.000 1.035 148 L CA -1.949 52.861 54.840 -0.050 0.000 0.807 148 L CB 0.832 42.810 42.059 -0.134 0.000 1.237 148 L HN -0.164 nan 8.230 nan 0.000 0.442 149 P HA 0.076 nan 4.420 nan 0.000 0.269 149 P C -2.101 175.335 177.300 0.227 0.000 1.217 149 P CA -0.876 62.340 63.100 0.193 0.000 0.783 149 P CB -0.044 31.814 31.700 0.264 0.000 0.898 150 P HA -0.194 nan 4.420 nan 0.000 0.216 150 P C 0.965 178.328 177.300 0.105 0.000 1.150 150 P CA 1.440 64.604 63.100 0.106 0.000 0.843 150 P CB 0.027 31.763 31.700 0.060 0.000 0.787 151 E N -1.893 118.354 120.200 0.078 0.000 2.268 151 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 151 E C 1.491 178.030 176.600 -0.102 0.000 0.995 151 E CA 0.854 57.228 56.400 -0.042 0.000 0.836 151 E CB -0.804 28.816 29.700 -0.134 0.000 0.763 151 E HN 0.327 nan 8.360 nan 0.000 0.491 152 F N 0.391 120.368 119.950 0.044 0.000 2.367 152 F HA 0.052 4.579 4.527 -0.000 0.000 0.298 152 F C 0.843 176.699 175.800 0.093 0.000 1.094 152 F CA 0.639 58.677 58.000 0.062 0.000 1.409 152 F CB -0.330 38.709 39.000 0.066 0.000 1.064 152 F HN -0.056 nan 8.300 nan 0.000 0.528 153 N N -0.347 118.500 118.700 0.245 0.000 2.716 153 N HA -0.322 4.418 4.740 -0.000 0.000 0.250 153 N C -0.542 175.087 175.510 0.197 0.000 1.033 153 N CA -0.230 52.921 53.050 0.167 0.000 0.727 153 N CB -1.007 37.535 38.487 0.092 0.000 0.950 153 N HN 0.317 nan 8.380 nan 0.000 0.541 154 Y N 0.626 121.001 120.300 0.125 0.000 2.335 154 Y HA 0.425 4.975 4.550 -0.000 0.000 0.331 154 Y C -0.165 175.769 175.900 0.058 0.000 1.094 154 Y CA -0.037 58.113 58.100 0.084 0.000 1.253 154 Y CB 1.014 39.517 38.460 0.071 0.000 1.203 154 Y HN 0.010 nan 8.280 nan 0.000 0.508 155 S N 3.539 118.847 115.700 -0.652 0.000 2.536 155 S HA 0.458 4.928 4.470 -0.000 0.000 0.287 155 S C -0.832 173.218 174.600 -0.916 0.000 1.101 155 S CA -0.905 56.933 58.200 -0.604 0.000 0.950 155 S CB 1.266 64.309 63.200 -0.261 0.000 1.056 155 S HN 0.802 nan 8.310 nan 0.000 0.481 156 S N 1.566 116.905 115.700 -0.600 0.000 2.634 156 S HA 0.296 4.766 4.470 -0.000 0.000 0.261 156 S C 0.967 175.439 174.600 -0.214 0.000 1.271 156 S CA -0.545 57.428 58.200 -0.378 0.000 0.985 156 S CB 0.295 63.413 63.200 -0.138 0.000 0.968 156 S HN 0.762 nan 8.310 nan 0.000 0.568 157 E N 0.989 121.109 120.200 -0.133 0.000 2.097 157 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 157 E C 1.830 178.400 176.600 -0.050 0.000 1.000 157 E CA 1.255 57.602 56.400 -0.089 0.000 0.804 157 E CB -0.619 29.016 29.700 -0.108 0.000 0.740 157 E HN 0.884 nan 8.360 nan 0.000 0.454 158 G N 0.312 109.087 108.800 -0.042 0.000 3.088 158 G HA2 0.054 4.014 3.960 -0.000 0.000 0.212 158 G HA3 0.054 4.014 3.960 -0.000 0.000 0.212 158 G C 0.297 175.217 174.900 0.035 0.000 1.173 158 G CA -0.268 44.840 45.100 0.013 0.000 0.779 158 G HN -0.021 nan 8.290 nan 0.000 0.540 159 V N 1.966 121.872 119.914 -0.013 0.000 2.434 159 V HA 0.234 4.354 4.120 -0.000 0.000 0.281 159 V C 0.497 176.609 176.094 0.031 0.000 1.005 159 V CA -0.095 62.198 62.300 -0.011 0.000 1.089 159 V CB 0.168 31.949 31.823 -0.069 0.000 0.978 159 V HN 0.252 nan 8.190 nan 0.000 0.474 160 V N 1.801 121.769 119.914 0.089 0.000 2.914 160 V HA 0.735 4.855 4.120 -0.000 0.000 0.314 160 V C -0.285 175.896 176.094 0.145 0.000 1.084 160 V CA -0.700 61.671 62.300 0.118 0.000 0.963 160 V CB 2.631 34.537 31.823 0.139 0.000 1.025 160 V HN 0.608 nan 8.190 nan 0.000 0.432 161 D N 1.358 121.827 120.400 0.115 0.000 2.602 161 D HA 0.253 4.893 4.640 -0.000 0.000 0.265 161 D C 0.134 176.493 176.300 0.098 0.000 1.454 161 D CA 0.692 54.750 54.000 0.096 0.000 0.795 161 D CB 1.261 42.086 40.800 0.042 0.000 1.140 161 D HN 0.927 nan 8.370 nan 0.000 0.486 162 S N -0.858 114.903 115.700 0.101 0.000 2.570 162 S HA 0.493 4.963 4.470 -0.000 0.000 0.270 162 S C -2.542 172.064 174.600 0.011 0.000 1.149 162 S CA -0.983 57.263 58.200 0.077 0.000 0.837 162 S CB 2.759 66.026 63.200 0.112 0.000 1.124 162 S HN -0.353 nan 8.310 nan 0.000 0.465 163 P HA -0.030 nan 4.420 nan 0.000 0.216 163 P C 0.575 177.665 177.300 -0.349 0.000 1.153 163 P CA 1.436 64.355 63.100 -0.302 0.000 0.858 163 P CB -0.080 31.352 31.700 -0.446 0.000 0.789 164 W N -0.126 121.159 121.300 -0.025 0.000 2.476 164 W HA 0.026 4.686 4.660 -0.000 0.000 0.281 164 W C 2.378 178.891 176.519 -0.009 0.000 1.230 164 W CA 0.430 57.765 57.345 -0.017 0.000 1.287 164 W CB -0.629 28.826 29.460 -0.009 0.000 1.108 164 W HN 0.013 nan 8.180 nan 0.000 0.567 165 E N 0.462 120.774 120.200 0.186 0.000 2.085 165 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 165 E C 2.330 178.969 176.600 0.065 0.000 0.994 165 E CA 1.433 57.902 56.400 0.116 0.000 0.801 165 E CB -0.369 29.389 29.700 0.097 0.000 0.743 165 E HN 0.243 nan 8.360 nan 0.000 0.453 166 A N 1.255 124.076 122.820 0.002 0.000 1.858 166 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 166 A C 2.076 179.616 177.584 -0.073 0.000 1.190 166 A CA 1.568 53.561 52.037 -0.073 0.000 0.617 166 A CB -0.447 18.421 19.000 -0.220 0.000 0.827 166 A HN 0.023 nan 8.150 nan 0.000 0.443 167 R N -0.128 120.318 120.500 -0.090 0.000 2.136 167 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 167 R C 2.279 178.612 176.300 0.055 0.000 1.131 167 R CA 2.341 58.424 56.100 -0.028 0.000 0.937 167 R CB -0.468 29.837 30.300 0.008 0.000 0.863 167 R HN 0.632 nan 8.270 nan 0.000 0.435 168 K N -0.775 119.681 120.400 0.094 0.000 2.103 168 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 168 K C 1.958 178.598 176.600 0.067 0.000 1.048 168 K CA 1.870 58.212 56.287 0.091 0.000 0.930 168 K CB -0.099 32.463 32.500 0.104 0.000 0.716 168 K HN 0.068 nan 8.250 nan 0.000 0.444 169 M N 0.135 119.772 119.600 0.062 0.000 2.236 169 M HA -0.069 4.411 4.480 -0.000 0.000 0.266 169 M C 1.599 177.940 176.300 0.068 0.000 1.070 169 M CA 1.105 56.450 55.300 0.076 0.000 1.137 169 M CB 0.138 32.783 32.600 0.075 0.000 1.378 169 M HN -0.047 nan 8.290 nan 0.000 0.426 170 V N 0.715 120.652 119.914 0.037 0.000 2.252 170 V HA -0.369 3.751 4.120 -0.000 0.000 0.249 170 V C 2.366 178.457 176.094 -0.005 0.000 1.056 170 V CA 2.386 64.704 62.300 0.029 0.000 1.022 170 V CB -0.870 30.967 31.823 0.023 0.000 0.641 170 V HN 0.485 nan 8.190 nan 0.000 0.445 171 R N -0.130 120.364 120.500 -0.009 0.000 2.091 171 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 171 R C 2.453 178.686 176.300 -0.112 0.000 1.136 171 R CA 1.801 57.850 56.100 -0.085 0.000 0.959 171 R CB -0.397 29.896 30.300 -0.011 0.000 0.856 171 R HN 0.489 nan 8.270 nan 0.000 0.437 172 K N 0.549 120.933 120.400 -0.026 0.000 2.057 172 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 172 K C 1.671 178.286 176.600 0.024 0.000 1.049 172 K CA 1.526 57.812 56.287 -0.001 0.000 0.931 172 K CB 0.046 32.638 32.500 0.154 0.000 0.714 172 K HN 0.067 nan 8.250 nan 0.000 0.440 173 N N 0.853 119.627 118.700 0.122 0.000 2.084 173 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 173 N C 1.728 177.247 175.510 0.016 0.000 1.030 173 N CA 0.951 54.121 53.050 0.200 0.000 0.849 173 N CB -0.292 38.316 38.487 0.202 0.000 1.012 173 N HN 0.193 nan 8.380 nan 0.000 0.423 174 R N 1.397 121.848 120.500 -0.081 0.000 2.112 174 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 174 R C 2.021 178.181 176.300 -0.233 0.000 1.137 174 R CA 1.648 57.646 56.100 -0.170 0.000 0.944 174 R CB -0.219 29.894 30.300 -0.311 0.000 0.857 174 R HN 0.224 nan 8.270 nan 0.000 0.435 175 K N -0.482 119.714 120.400 -0.342 0.000 2.113 175 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 175 K C 1.192 177.419 176.600 -0.623 0.000 1.047 175 K CA 1.850 57.818 56.287 -0.531 0.000 0.928 175 K CB -0.104 31.947 32.500 -0.749 0.000 0.716 175 K HN 0.362 nan 8.250 nan 0.000 0.446 176 Y N -1.499 118.596 120.300 -0.342 0.000 2.485 176 Y HA 0.218 4.768 4.550 -0.000 0.000 0.260 176 Y C 1.147 176.844 175.900 -0.338 0.000 1.173 176 Y CA -0.073 57.725 58.100 -0.504 0.000 1.252 176 Y CB 1.565 39.337 38.460 -1.147 0.000 1.123 176 Y HN 0.348 nan 8.280 nan 0.000 0.524 177 G N -0.243 108.504 108.800 -0.089 0.000 2.273 177 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.162 177 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.162 177 G C 0.166 175.074 174.900 0.013 0.000 1.006 177 G CA -0.466 44.618 45.100 -0.027 0.000 0.704 177 G HN 0.421 nan 8.290 nan 0.000 0.487 178 A N 0.388 123.236 122.820 0.047 0.000 2.531 178 A HA 0.500 4.820 4.320 -0.000 0.000 0.236 178 A C 1.137 178.732 177.584 0.019 0.000 1.062 178 A CA 1.035 53.111 52.037 0.064 0.000 0.760 178 A CB 0.299 19.365 19.000 0.110 0.000 0.995 178 A HN 0.195 nan 8.150 nan 0.000 0.501 179 D N -0.153 120.251 120.400 0.006 0.000 2.277 179 D HA 0.086 4.726 4.640 -0.000 0.000 0.209 179 D C 0.696 177.000 176.300 0.006 0.000 0.970 179 D CA 0.878 54.874 54.000 -0.006 0.000 0.874 179 D CB 0.142 40.920 40.800 -0.036 0.000 0.982 179 D HN 0.532 nan 8.370 nan 0.000 0.504 180 L N -1.607 119.619 121.223 0.005 0.000 2.389 180 L HA 0.524 4.863 4.340 -0.000 0.000 0.249 180 L C -1.280 175.614 176.870 0.039 0.000 1.083 180 L CA -0.927 53.928 54.840 0.024 0.000 0.876 180 L CB 1.385 43.445 42.059 0.002 0.000 1.489 180 L HN -0.310 nan 8.230 nan 0.000 0.412 181 I N 1.586 122.192 120.570 0.060 0.000 2.410 181 I HA 0.401 4.571 4.170 -0.000 0.000 0.286 181 I C -0.023 176.149 176.117 0.091 0.000 1.009 181 I CA -0.396 60.953 61.300 0.082 0.000 1.111 181 I CB 1.490 39.549 38.000 0.098 0.000 1.262 181 I HN 0.740 nan 8.210 nan 0.000 0.443 182 K N 7.527 127.968 120.400 0.068 0.000 2.234 182 K HA 0.506 4.826 4.320 -0.000 0.000 0.282 182 K C -0.904 175.812 176.600 0.193 0.000 1.039 182 K CA -0.123 56.200 56.287 0.060 0.000 0.928 182 K CB 0.765 33.266 32.500 0.003 0.000 1.039 182 K HN 0.424 nan 8.250 nan 0.000 0.470 183 F N 1.661 121.662 119.950 0.085 0.000 2.611 183 F HA 0.650 5.177 4.527 -0.000 0.000 0.324 183 F C -1.249 174.694 175.800 0.239 0.000 1.061 183 F CA -1.292 56.807 58.000 0.165 0.000 0.954 183 F CB 0.871 39.952 39.000 0.134 0.000 1.301 183 F HN 0.306 nan 8.300 nan 0.000 0.482 184 c N 2.162 121.040 118.600 0.464 0.000 2.295 184 c HA 0.741 5.311 4.570 -0.000 0.000 0.331 184 c C 1.111 175.492 174.090 0.486 0.000 1.280 184 c CA 0.254 56.776 56.329 0.322 0.000 1.746 184 c CB 0.111 42.733 42.510 0.186 0.000 2.328 184 c HN 1.017 nan 8.230 nan 0.000 0.521 185 A N 2.338 125.363 122.820 0.342 0.000 2.324 185 A HA 0.402 4.722 4.320 -0.000 0.000 0.220 185 A C 0.895 178.633 177.584 0.257 0.000 1.209 185 A CA 0.618 52.889 52.037 0.390 0.000 0.918 185 A CB 0.068 19.221 19.000 0.254 0.000 0.959 185 A HN 0.855 nan 8.150 nan 0.000 0.507 186 T N -4.230 110.470 114.554 0.243 0.000 2.716 186 T HA 0.628 4.978 4.350 -0.000 0.000 0.286 186 T C 0.608 175.435 174.700 0.211 0.000 1.052 186 T CA -0.112 62.102 62.100 0.190 0.000 1.024 186 T CB 0.899 69.856 68.868 0.149 0.000 1.349 186 T HN 0.623 nan 8.240 nan 0.000 0.525 187 G N -1.246 107.650 108.800 0.159 0.000 2.651 187 G HA2 0.544 4.504 3.960 -0.000 0.000 0.260 187 G HA3 0.544 4.504 3.960 -0.000 0.000 0.260 187 G C 0.182 175.187 174.900 0.175 0.000 1.216 187 G CA -0.268 44.916 45.100 0.140 0.000 0.913 187 G HN 1.056 nan 8.290 nan 0.000 0.535 188 G N -2.448 106.382 108.800 0.050 0.000 2.730 188 G HA2 0.461 4.420 3.960 -0.000 0.000 0.289 188 G HA3 0.461 4.420 3.960 -0.000 0.000 0.289 188 G C 0.503 175.384 174.900 -0.031 0.000 1.341 188 G CA -0.030 45.000 45.100 -0.117 0.000 0.932 188 G HN 0.539 nan 8.290 nan 0.000 0.481 189 V N 0.728 120.597 119.914 -0.075 0.000 2.331 189 V HA -0.024 4.096 4.120 -0.000 0.000 0.242 189 V C 2.411 178.504 176.094 -0.003 0.000 1.034 189 V CA 1.079 63.322 62.300 -0.095 0.000 1.027 189 V CB -0.306 31.413 31.823 -0.173 0.000 0.667 189 V HN 0.524 nan 8.190 nan 0.000 0.457 190 M N 0.967 120.613 119.600 0.076 0.000 2.618 190 M HA 0.148 4.628 4.480 -0.000 0.000 0.240 190 M C 0.856 177.183 176.300 0.044 0.000 1.123 190 M CA 0.297 55.632 55.300 0.058 0.000 1.060 190 M CB -1.049 31.587 32.600 0.060 0.000 1.535 190 M HN 0.515 nan 8.290 nan 0.000 0.507 191 S N 0.071 115.830 115.700 0.098 0.000 2.608 191 S HA 0.597 5.067 4.470 -0.000 0.000 0.291 191 S C 0.062 174.657 174.600 -0.009 0.000 1.146 191 S CA -0.961 57.254 58.200 0.024 0.000 1.043 191 S CB 2.264 65.519 63.200 0.091 0.000 1.037 191 S HN 0.322 nan 8.310 nan 0.000 0.520 192 R N 0.778 121.243 120.500 -0.058 0.000 2.490 192 R HA 0.146 4.486 4.340 -0.000 0.000 0.280 192 R C -0.009 176.268 176.300 -0.038 0.000 1.077 192 R CA 0.154 56.220 56.100 -0.057 0.000 1.065 192 R CB -0.034 30.212 30.300 -0.091 0.000 1.003 192 R HN 0.896 nan 8.270 nan 0.000 0.470 193 N N 0.974 119.658 118.700 -0.027 0.000 2.740 193 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 193 N C -1.707 173.799 175.510 -0.006 0.000 1.062 193 N CA 1.507 54.545 53.050 -0.019 0.000 0.704 193 N CB -0.789 37.683 38.487 -0.026 0.000 0.968 193 N HN 0.741 nan 8.380 nan 0.000 0.547 194 T N -2.785 111.775 114.554 0.009 0.000 2.861 194 T HA 0.486 4.836 4.350 -0.000 0.000 0.287 194 T C -0.672 174.045 174.700 0.028 0.000 1.003 194 T CA -0.994 61.123 62.100 0.028 0.000 0.977 194 T CB 2.234 71.140 68.868 0.064 0.000 0.996 194 T HN 0.104 nan 8.240 nan 0.000 0.448 195 D N 1.875 122.294 120.400 0.031 0.000 2.280 195 D HA 0.271 4.911 4.640 -0.000 0.000 0.243 195 D C 0.935 177.272 176.300 0.062 0.000 1.129 195 D CA -0.612 53.408 54.000 0.034 0.000 0.848 195 D CB 1.566 42.381 40.800 0.024 0.000 1.107 195 D HN 0.292 nan 8.370 nan 0.000 0.471 196 V N 4.043 123.999 119.914 0.069 0.000 2.667 196 V HA -0.132 3.988 4.120 -0.000 0.000 0.252 196 V C 1.280 177.480 176.094 0.176 0.000 1.065 196 V CA 1.470 63.839 62.300 0.116 0.000 1.083 196 V CB -0.477 31.380 31.823 0.058 0.000 0.692 196 V HN 0.561 nan 8.190 nan 0.000 0.468 197 N N -0.198 118.577 118.700 0.126 0.000 2.280 197 N HA 0.281 5.021 4.740 -0.000 0.000 0.192 197 N C 0.189 175.743 175.510 0.074 0.000 1.109 197 N CA 0.417 53.529 53.050 0.104 0.000 0.855 197 N CB 0.337 38.825 38.487 0.003 0.000 0.974 197 N HN 0.431 nan 8.380 nan 0.000 0.482 198 A N 0.822 123.686 122.820 0.072 0.000 2.301 198 A HA 0.292 4.612 4.320 -0.000 0.000 0.312 198 A C 0.083 177.715 177.584 0.080 0.000 1.182 198 A CA -0.565 51.508 52.037 0.060 0.000 0.826 198 A CB 0.575 19.600 19.000 0.042 0.000 1.134 198 A HN 0.146 nan 8.150 nan 0.000 0.501 199 K N 1.947 122.395 120.400 0.079 0.000 2.382 199 K HA 0.204 4.524 4.320 -0.000 0.000 0.275 199 K C -0.337 176.314 176.600 0.085 0.000 1.009 199 K CA 0.417 56.764 56.287 0.100 0.000 0.970 199 K CB 0.264 32.823 32.500 0.100 0.000 0.934 199 K HN 0.799 nan 8.250 nan 0.000 0.479 200 Q N 2.496 122.360 119.800 0.106 0.000 2.377 200 Q HA 0.447 4.787 4.340 -0.000 0.000 0.271 200 Q C -1.362 174.704 176.000 0.110 0.000 1.077 200 Q CA -0.935 54.881 55.803 0.022 0.000 0.820 200 Q CB 1.446 30.147 28.738 -0.062 0.000 1.347 200 Q HN 0.526 nan 8.270 nan 0.000 0.444 201 F N -0.772 119.219 119.950 0.069 0.000 2.135 201 F HA -0.231 4.296 4.527 -0.000 0.000 0.500 201 F C 0.427 176.238 175.800 0.018 0.000 1.270 201 F CA 0.401 58.417 58.000 0.025 0.000 1.604 201 F CB -1.195 37.806 39.000 0.001 0.000 2.638 201 F HN 0.634 nan 8.300 nan 0.000 0.715 202 T N 1.328 116.013 114.554 0.219 0.000 2.900 202 T HA 0.349 4.699 4.350 -0.000 0.000 0.307 202 T C 1.014 175.756 174.700 0.069 0.000 1.065 202 T CA -0.367 61.800 62.100 0.111 0.000 1.105 202 T CB 1.014 69.920 68.868 0.063 0.000 0.979 202 T HN 0.754 nan 8.240 nan 0.000 0.544 203 L N 0.844 122.090 121.223 0.038 0.000 2.051 203 L HA -0.105 4.235 4.340 -0.000 0.000 0.214 203 L C 2.626 179.454 176.870 -0.071 0.000 1.076 203 L CA 2.135 56.973 54.840 -0.005 0.000 0.758 203 L CB -1.152 40.911 42.059 0.006 0.000 0.890 203 L HN 0.991 nan 8.230 nan 0.000 0.433 204 E N -0.759 119.401 120.200 -0.066 0.000 2.077 204 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 204 E C 2.013 178.498 176.600 -0.191 0.000 0.989 204 E CA 1.479 57.812 56.400 -0.111 0.000 0.800 204 E CB -0.055 29.601 29.700 -0.074 0.000 0.746 204 E HN 0.665 nan 8.360 nan 0.000 0.452 205 E N -0.051 120.042 120.200 -0.179 0.000 2.051 205 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 205 E C 2.184 178.439 176.600 -0.576 0.000 0.991 205 E CA 1.397 57.610 56.400 -0.311 0.000 0.799 205 E CB -0.049 29.568 29.700 -0.138 0.000 0.748 205 E HN 0.337 nan 8.360 nan 0.000 0.449 206 M N 0.407 119.686 119.600 -0.536 0.000 2.117 206 M HA -0.196 4.284 4.480 -0.000 0.000 0.262 206 M C 2.181 178.205 176.300 -0.460 0.000 1.065 206 M CA 1.503 56.405 55.300 -0.663 0.000 1.114 206 M CB -0.186 32.245 32.600 -0.281 0.000 1.361 206 M HN -0.047 nan 8.290 nan 0.000 0.408 207 K N 0.202 120.426 120.400 -0.293 0.000 2.097 207 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 207 K C 2.070 178.499 176.600 -0.286 0.000 1.049 207 K CA 1.378 57.526 56.287 -0.232 0.000 0.933 207 K CB -0.230 32.172 32.500 -0.163 0.000 0.717 207 K HN 0.298 nan 8.250 nan 0.000 0.442 208 A N 1.388 123.998 122.820 -0.350 0.000 1.902 208 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 208 A C 2.095 179.463 177.584 -0.361 0.000 1.181 208 A CA 1.347 53.150 52.037 -0.390 0.000 0.623 208 A CB -0.574 18.148 19.000 -0.464 0.000 0.818 208 A HN 0.173 nan 8.150 nan 0.000 0.443 209 I N -0.565 119.744 120.570 -0.437 0.000 2.127 209 I HA -0.235 3.935 4.170 -0.000 0.000 0.241 209 I C 2.398 178.345 176.117 -0.283 0.000 1.075 209 I CA 1.373 62.440 61.300 -0.389 0.000 1.334 209 I CB -0.439 37.190 38.000 -0.619 0.000 1.040 209 I HN 0.162 nan 8.210 nan 0.000 0.405 210 V N 0.716 120.440 119.914 -0.316 0.000 2.295 210 V HA -0.347 3.773 4.120 -0.000 0.000 0.246 210 V C 2.200 178.060 176.094 -0.389 0.000 1.049 210 V CA 2.420 64.499 62.300 -0.369 0.000 1.024 210 V CB -0.683 30.948 31.823 -0.319 0.000 0.648 210 V HN 0.459 nan 8.190 nan 0.000 0.447 211 D N -0.412 119.838 120.400 -0.250 0.000 2.149 211 D HA -0.217 4.423 4.640 -0.000 0.000 0.198 211 D C 2.129 178.365 176.300 -0.107 0.000 0.990 211 D CA 1.445 55.355 54.000 -0.150 0.000 0.839 211 D CB -0.017 40.697 40.800 -0.144 0.000 0.948 211 D HN 0.443 nan 8.370 nan 0.000 0.460 212 E N -0.360 119.768 120.200 -0.120 0.000 2.072 212 E HA 0.040 4.389 4.350 -0.000 0.000 0.190 212 E C 1.819 178.451 176.600 0.054 0.000 0.982 212 E CA 1.240 57.614 56.400 -0.044 0.000 0.803 212 E CB -0.433 29.248 29.700 -0.032 0.000 0.755 212 E HN 0.261 nan 8.360 nan 0.000 0.453 213 A N -0.273 122.566 122.820 0.032 0.000 1.897 213 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 213 A C 1.978 179.674 177.584 0.186 0.000 1.181 213 A CA 1.622 53.729 52.037 0.117 0.000 0.620 213 A CB -0.917 18.122 19.000 0.064 0.000 0.821 213 A HN 0.459 nan 8.150 nan 0.000 0.443 214 H N -1.122 117.958 119.070 0.017 0.000 2.421 214 H HA -0.146 4.410 4.556 -0.000 0.000 0.298 214 H C 2.218 177.528 175.328 -0.030 0.000 1.087 214 H CA 1.092 57.141 56.048 0.002 0.000 1.330 214 H CB 0.044 29.800 29.762 -0.009 0.000 1.388 214 H HN 0.623 nan 8.280 nan 0.000 0.526 215 N N 0.372 119.098 118.700 0.043 0.000 2.149 215 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 215 N C 1.323 176.703 175.510 -0.217 0.000 1.019 215 N CA 1.177 54.150 53.050 -0.127 0.000 0.857 215 N CB -0.015 38.329 38.487 -0.238 0.000 0.997 215 N HN 0.404 nan 8.380 nan 0.000 0.426 216 H N -1.345 117.749 119.070 0.040 0.000 2.539 216 H HA 0.254 4.810 4.556 -0.000 0.000 0.269 216 H C 0.891 176.235 175.328 0.028 0.000 0.980 216 H CA 0.669 56.732 56.048 0.025 0.000 1.152 216 H CB 0.073 29.845 29.762 0.016 0.000 1.407 216 H HN 0.352 nan 8.280 nan 0.000 0.564 217 G N 1.691 110.559 108.800 0.114 0.000 2.225 217 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 217 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 217 G C 0.032 174.989 174.900 0.095 0.000 1.060 217 G CA 0.155 45.300 45.100 0.075 0.000 0.833 217 G HN 0.248 nan 8.290 nan 0.000 0.498 218 M N -0.546 119.141 119.600 0.145 0.000 2.336 218 M HA 0.525 5.005 4.480 -0.000 0.000 0.342 218 M C 0.477 176.889 176.300 0.187 0.000 1.128 218 M CA -0.803 54.577 55.300 0.134 0.000 1.016 218 M CB 1.682 34.355 32.600 0.122 0.000 1.665 218 M HN 0.036 nan 8.290 nan 0.000 0.445 219 K N 1.419 121.902 120.400 0.139 0.000 2.258 219 K HA 0.458 4.778 4.320 -0.000 0.000 0.264 219 K C -1.098 175.593 176.600 0.151 0.000 1.007 219 K CA -0.058 56.328 56.287 0.164 0.000 0.941 219 K CB 0.854 33.424 32.500 0.118 0.000 0.966 219 K HN 0.464 nan 8.250 nan 0.000 0.480 220 V N 1.937 121.951 119.914 0.167 0.000 2.444 220 V HA 0.613 4.733 4.120 -0.000 0.000 0.294 220 V C -0.703 175.432 176.094 0.069 0.000 1.022 220 V CA -1.141 61.229 62.300 0.117 0.000 0.850 220 V CB 1.509 33.395 31.823 0.106 0.000 0.992 220 V HN 0.827 nan 8.190 nan 0.000 0.426 221 A N 3.719 126.546 122.820 0.011 0.000 2.304 221 A HA 0.922 5.242 4.320 -0.000 0.000 0.323 221 A C 0.046 177.491 177.584 -0.232 0.000 1.195 221 A CA -0.356 51.641 52.037 -0.067 0.000 0.826 221 A CB 1.286 20.253 19.000 -0.055 0.000 1.184 221 A HN 1.379 nan 8.150 nan 0.000 0.496 222 A N 2.153 124.773 122.820 -0.332 0.000 2.291 222 A HA 0.558 4.878 4.320 -0.000 0.000 0.311 222 A C -0.273 177.139 177.584 -0.286 0.000 1.224 222 A CA -0.535 51.123 52.037 -0.633 0.000 0.821 222 A CB -0.157 18.367 19.000 -0.793 0.000 1.172 222 A HN 1.130 nan 8.150 nan 0.000 0.494 223 H N 2.332 121.250 119.070 -0.253 0.000 3.046 223 H HA 0.426 4.982 4.556 -0.000 0.000 0.303 223 H C 0.024 175.284 175.328 -0.113 0.000 1.002 223 H CA 1.148 57.148 56.048 -0.080 0.000 1.460 223 H CB 0.388 30.188 29.762 0.063 0.000 1.493 223 H HN 0.857 nan 8.280 nan 0.000 0.559 224 A N 5.729 128.260 122.820 -0.481 0.000 2.485 224 A HA 0.231 4.551 4.320 -0.000 0.000 0.285 224 A C -0.607 176.704 177.584 -0.454 0.000 1.045 224 A CA -0.748 51.089 52.037 -0.334 0.000 0.792 224 A CB 0.728 19.656 19.000 -0.120 0.000 1.307 224 A HN 0.932 nan 8.150 nan 0.000 0.406 225 H N 2.333 121.240 119.070 -0.271 0.000 2.337 225 H HA 0.144 4.700 4.556 -0.000 0.000 0.311 225 H C 1.702 176.991 175.328 -0.065 0.000 1.054 225 H CA 1.396 57.276 56.048 -0.280 0.000 1.385 225 H CB 0.094 29.664 29.762 -0.320 0.000 1.437 225 H HN 0.763 nan 8.280 nan 0.000 0.553 226 G N 0.816 109.772 108.800 0.260 0.000 2.527 226 G HA2 0.188 4.148 3.960 -0.000 0.000 0.248 226 G HA3 0.188 4.148 3.960 -0.000 0.000 0.248 226 G C 1.029 176.064 174.900 0.226 0.000 1.231 226 G CA -0.287 45.035 45.100 0.370 0.000 0.838 226 G HN 0.234 nan 8.290 nan 0.000 0.570 227 L N 2.266 123.617 121.223 0.213 0.000 2.072 227 L HA 0.111 4.451 4.340 -0.000 0.000 0.205 227 L C 2.435 179.360 176.870 0.092 0.000 1.079 227 L CA 1.315 56.240 54.840 0.141 0.000 0.752 227 L CB -0.441 41.685 42.059 0.112 0.000 0.906 227 L HN 0.596 nan 8.230 nan 0.000 0.436 228 I N -0.583 120.036 120.570 0.082 0.000 2.493 228 I HA -0.147 4.023 4.170 -0.000 0.000 0.254 228 I C 2.150 178.316 176.117 0.081 0.000 1.160 228 I CA 1.232 62.573 61.300 0.068 0.000 1.445 228 I CB -0.354 37.678 38.000 0.054 0.000 1.086 228 I HN 0.409 nan 8.210 nan 0.000 0.433 229 G N 0.242 109.099 108.800 0.095 0.000 2.430 229 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 229 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 229 G C 1.593 176.546 174.900 0.088 0.000 1.146 229 G CA 0.259 45.425 45.100 0.110 0.000 0.793 229 G HN 0.333 nan 8.290 nan 0.000 0.537 230 I N 0.483 121.091 120.570 0.062 0.000 2.179 230 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 230 I C 2.777 178.921 176.117 0.046 0.000 1.088 230 I CA 1.129 62.450 61.300 0.036 0.000 1.357 230 I CB -0.107 37.910 38.000 0.028 0.000 1.051 230 I HN 0.054 nan 8.210 nan 0.000 0.409 231 K N 0.801 121.233 120.400 0.054 0.000 2.044 231 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 231 K C 2.202 178.836 176.600 0.056 0.000 1.049 231 K CA 1.822 58.138 56.287 0.049 0.000 0.927 231 K CB -0.332 32.196 32.500 0.048 0.000 0.713 231 K HN 0.355 nan 8.250 nan 0.000 0.443 232 A N 1.090 123.954 122.820 0.073 0.000 1.968 232 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 232 A C 2.288 179.936 177.584 0.106 0.000 1.169 232 A CA 1.408 53.495 52.037 0.084 0.000 0.638 232 A CB -0.377 18.684 19.000 0.101 0.000 0.812 232 A HN 0.328 nan 8.150 nan 0.000 0.446 233 A N 0.150 123.044 122.820 0.124 0.000 1.898 233 A HA -0.040 4.279 4.320 -0.000 0.000 0.216 233 A C 2.067 179.707 177.584 0.093 0.000 1.181 233 A CA 1.450 53.574 52.037 0.145 0.000 0.620 233 A CB -0.531 18.517 19.000 0.079 0.000 0.819 233 A HN 0.477 nan 8.150 nan 0.000 0.442 234 I N -0.765 119.842 120.570 0.061 0.000 2.202 234 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 234 I C 2.487 178.632 176.117 0.047 0.000 1.091 234 I CA 1.438 62.767 61.300 0.047 0.000 1.368 234 I CB -0.229 37.791 38.000 0.034 0.000 1.058 234 I HN 0.242 nan 8.210 nan 0.000 0.410 235 K N 0.774 121.200 120.400 0.043 0.000 2.147 235 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 235 K C 2.217 178.832 176.600 0.025 0.000 1.049 235 K CA 1.319 57.625 56.287 0.032 0.000 0.936 235 K CB -0.163 32.354 32.500 0.029 0.000 0.722 235 K HN 0.319 nan 8.250 nan 0.000 0.446 236 A N 0.316 123.154 122.820 0.031 0.000 1.933 236 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 236 A C 1.392 178.978 177.584 0.003 0.000 1.175 236 A CA 1.661 53.700 52.037 0.004 0.000 0.628 236 A CB -0.442 18.571 19.000 0.021 0.000 0.814 236 A HN 0.450 nan 8.150 nan 0.000 0.444 237 G N -1.190 107.635 108.800 0.042 0.000 2.237 237 G HA2 0.057 4.016 3.960 -0.000 0.000 0.153 237 G HA3 0.057 4.016 3.960 -0.000 0.000 0.153 237 G C 0.191 175.154 174.900 0.105 0.000 1.039 237 G CA 0.233 45.377 45.100 0.072 0.000 0.719 237 G HN 1.663 nan 8.290 nan 0.000 0.491 238 V N -2.543 117.426 119.914 0.091 0.000 3.237 238 V HA 0.473 4.593 4.120 -0.000 0.000 0.305 238 V C 1.147 177.317 176.094 0.128 0.000 1.096 238 V CA 0.731 63.094 62.300 0.105 0.000 1.130 238 V CB 1.091 32.960 31.823 0.076 0.000 1.048 238 V HN 0.163 nan 8.190 nan 0.000 0.484 239 D N 1.011 121.498 120.400 0.146 0.000 2.240 239 D HA 0.078 4.718 4.640 -0.000 0.000 0.206 239 D C 0.793 177.136 176.300 0.073 0.000 0.963 239 D CA 1.435 55.509 54.000 0.123 0.000 0.863 239 D CB 0.564 41.453 40.800 0.149 0.000 0.973 239 D HN 0.835 nan 8.370 nan 0.000 0.501 240 S N -0.086 115.642 115.700 0.047 0.000 2.546 240 S HA 0.498 4.968 4.470 -0.000 0.000 0.274 240 S C -0.700 173.877 174.600 -0.038 0.000 1.121 240 S CA -0.907 57.301 58.200 0.012 0.000 0.887 240 S CB 2.636 65.852 63.200 0.027 0.000 1.094 240 S HN -0.157 nan 8.310 nan 0.000 0.474 241 V N 3.063 122.944 119.914 -0.055 0.000 2.350 241 V HA 0.389 4.509 4.120 -0.000 0.000 0.276 241 V C -0.013 175.997 176.094 -0.141 0.000 1.028 241 V CA -0.583 61.655 62.300 -0.104 0.000 0.860 241 V CB 0.852 32.624 31.823 -0.084 0.000 0.990 241 V HN 0.863 nan 8.190 nan 0.000 0.453 242 E N 4.335 124.416 120.200 -0.198 0.000 2.373 242 E HA 0.238 4.588 4.350 -0.000 0.000 0.263 242 E C 0.889 177.178 176.600 -0.518 0.000 1.073 242 E CA -0.108 56.074 56.400 -0.364 0.000 0.894 242 E CB 0.397 29.892 29.700 -0.340 0.000 1.008 242 E HN 0.822 nan 8.360 nan 0.000 0.420 243 H N 1.218 120.104 119.070 -0.307 0.000 5.009 243 H HA -0.358 4.198 4.556 -0.000 0.000 0.059 243 H C 0.871 176.051 175.328 -0.246 0.000 0.567 243 H CA 2.009 57.849 56.048 -0.347 0.000 0.993 243 H CB -1.453 27.927 29.762 -0.636 0.000 0.557 243 H HN 0.788 nan 8.280 nan 0.000 0.791 244 A N 0.289 123.020 122.820 -0.148 0.000 2.783 244 A HA -0.247 4.073 4.320 -0.000 0.000 0.292 244 A C 1.766 179.293 177.584 -0.095 0.000 1.495 244 A CA 1.721 53.695 52.037 -0.106 0.000 0.787 244 A CB -1.947 17.006 19.000 -0.078 0.000 1.017 244 A HN 0.662 nan 8.150 nan 0.000 0.516 245 S N -1.508 114.090 115.700 -0.169 0.000 2.387 245 S HA 0.064 4.534 4.470 -0.000 0.000 0.226 245 S C 0.751 175.139 174.600 -0.353 0.000 1.026 245 S CA 1.650 59.653 58.200 -0.328 0.000 0.972 245 S CB -0.202 62.682 63.200 -0.527 0.000 0.814 245 S HN 0.737 nan 8.310 nan 0.000 0.477 246 F N 0.921 120.883 119.950 0.020 0.000 2.850 246 F HA 0.480 5.007 4.527 -0.000 0.000 0.306 246 F C 0.265 176.071 175.800 0.009 0.000 1.162 246 F CA -1.487 56.518 58.000 0.009 0.000 1.327 246 F CB -0.459 38.545 39.000 0.007 0.000 0.953 246 F HN 0.059 nan 8.300 nan 0.000 0.507 247 I N 2.332 122.978 120.570 0.127 0.000 2.618 247 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 247 I C 0.177 176.343 176.117 0.082 0.000 1.146 247 I CA -0.135 61.214 61.300 0.082 0.000 1.425 247 I CB 0.201 38.222 38.000 0.034 0.000 1.383 247 I HN 0.193 nan 8.210 nan 0.000 0.562 248 D N 4.120 124.560 120.400 0.067 0.000 2.487 248 D HA 0.174 4.814 4.640 -0.000 0.000 0.262 248 D C 0.401 176.726 176.300 0.040 0.000 1.130 248 D CA -0.529 53.504 54.000 0.056 0.000 1.038 248 D CB 0.538 41.367 40.800 0.049 0.000 1.142 248 D HN 0.472 nan 8.370 nan 0.000 0.575 249 D N -0.408 120.013 120.400 0.036 0.000 2.133 249 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 249 D C 1.532 177.845 176.300 0.021 0.000 0.997 249 D CA 1.589 55.605 54.000 0.027 0.000 0.840 249 D CB 0.026 40.842 40.800 0.026 0.000 0.947 249 D HN 0.559 nan 8.370 nan 0.000 0.452 250 E N -0.592 119.621 120.200 0.022 0.000 2.152 250 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 250 E C 1.878 178.489 176.600 0.019 0.000 0.983 250 E CA 1.494 57.906 56.400 0.019 0.000 0.818 250 E CB -0.047 29.664 29.700 0.019 0.000 0.758 250 E HN 0.438 nan 8.360 nan 0.000 0.467 251 T N -2.040 112.527 114.554 0.023 0.000 3.023 251 T HA 0.177 4.527 4.350 -0.000 0.000 0.253 251 T C 1.823 176.533 174.700 0.018 0.000 1.038 251 T CA -0.276 61.837 62.100 0.022 0.000 0.962 251 T CB -0.093 68.793 68.868 0.029 0.000 1.018 251 T HN -0.035 nan 8.240 nan 0.000 0.521 252 I N 2.277 122.856 120.570 0.015 0.000 2.208 252 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 252 I C 2.118 178.237 176.117 0.003 0.000 1.097 252 I CA 1.525 62.828 61.300 0.006 0.000 1.363 252 I CB -0.211 37.792 38.000 0.005 0.000 1.051 252 I HN 0.192 nan 8.210 nan 0.000 0.413 253 D N 0.314 120.718 120.400 0.007 0.000 2.144 253 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 253 D C 2.271 178.575 176.300 0.008 0.000 0.984 253 D CA 1.315 55.318 54.000 0.005 0.000 0.834 253 D CB -0.196 40.609 40.800 0.007 0.000 0.955 253 D HN 0.345 nan 8.370 nan 0.000 0.465 254 M N 0.548 120.155 119.600 0.011 0.000 2.108 254 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 254 M C 2.256 178.564 176.300 0.014 0.000 1.066 254 M CA 1.515 56.823 55.300 0.014 0.000 1.107 254 M CB -0.127 32.484 32.600 0.018 0.000 1.356 254 M HN -0.017 nan 8.290 nan 0.000 0.406 255 A N 0.046 122.872 122.820 0.011 0.000 2.015 255 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 255 A C 1.970 179.557 177.584 0.006 0.000 1.163 255 A CA 1.225 53.267 52.037 0.008 0.000 0.646 255 A CB -0.770 18.231 19.000 0.001 0.000 0.806 255 A HN 0.470 nan 8.150 nan 0.000 0.448 256 I N -1.107 119.464 120.570 0.003 0.000 2.233 256 I HA -0.163 4.007 4.170 -0.000 0.000 0.243 256 I C 2.392 178.512 176.117 0.005 0.000 1.093 256 I CA 1.333 62.633 61.300 0.000 0.000 1.380 256 I CB -0.112 37.885 38.000 -0.005 0.000 1.067 256 I HN 0.075 nan 8.210 nan 0.000 0.413 257 K N 0.806 121.210 120.400 0.007 0.000 2.097 257 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 257 K C 1.500 178.108 176.600 0.013 0.000 1.050 257 K CA 1.157 57.450 56.287 0.009 0.000 0.938 257 K CB -0.082 32.424 32.500 0.010 0.000 0.718 257 K HN 0.239 nan 8.250 nan 0.000 0.442 258 N N 0.534 119.244 118.700 0.017 0.000 2.280 258 N HA 0.018 4.758 4.740 -0.000 0.000 0.192 258 N C -0.608 174.917 175.510 0.025 0.000 1.109 258 N CA 0.142 53.206 53.050 0.023 0.000 0.855 258 N CB 0.362 38.867 38.487 0.029 0.000 0.974 258 N HN 0.175 nan 8.380 nan 0.000 0.482 259 N N 1.012 119.723 118.700 0.019 0.000 2.725 259 N HA -0.126 4.614 4.740 -0.000 0.000 0.249 259 N C -0.886 174.638 175.510 0.024 0.000 1.103 259 N CA 0.778 53.839 53.050 0.018 0.000 0.707 259 N CB -1.396 37.100 38.487 0.016 0.000 1.043 259 N HN 0.158 nan 8.380 nan 0.000 0.553 260 T N 0.632 115.201 114.554 0.025 0.000 2.779 260 T HA 0.293 4.643 4.350 -0.000 0.000 0.296 260 T C 0.976 175.684 174.700 0.014 0.000 0.938 260 T CA -0.366 61.749 62.100 0.027 0.000 1.119 260 T CB 1.780 70.663 68.868 0.025 0.000 0.891 260 T HN -0.062 nan 8.240 nan 0.000 0.526 261 V N 4.610 124.535 119.914 0.018 0.000 2.775 261 V HA 0.180 4.300 4.120 -0.000 0.000 0.299 261 V C 0.013 176.103 176.094 -0.008 0.000 1.062 261 V CA -0.660 61.647 62.300 0.010 0.000 1.063 261 V CB 0.886 32.725 31.823 0.027 0.000 0.994 261 V HN 0.560 nan 8.190 nan 0.000 0.483 262 L N 3.874 125.083 121.223 -0.024 0.000 2.295 262 L HA 0.350 4.690 4.340 -0.000 0.000 0.281 262 L C 0.419 177.263 176.870 -0.044 0.000 1.018 262 L CA 0.365 55.176 54.840 -0.047 0.000 0.841 262 L CB 1.045 43.064 42.059 -0.066 0.000 1.218 262 L HN 0.665 nan 8.230 nan 0.000 0.424 263 S N 5.702 121.369 115.700 -0.055 0.000 3.363 263 S HA 0.460 4.930 4.470 -0.000 0.000 0.267 263 S C 0.004 174.532 174.600 -0.119 0.000 1.288 263 S CA -0.579 57.591 58.200 -0.050 0.000 0.948 263 S CB -0.410 62.782 63.200 -0.014 0.000 1.397 263 S HN 0.476 nan 8.310 nan 0.000 0.493 264 M N 4.265 123.840 119.600 -0.042 0.000 2.113 264 M HA 0.294 4.774 4.480 -0.000 0.000 0.352 264 M C -0.652 175.611 176.300 -0.062 0.000 1.170 264 M CA -0.711 54.583 55.300 -0.010 0.000 1.053 264 M CB 1.113 33.826 32.600 0.189 0.000 1.601 264 M HN 0.483 nan 8.290 nan 0.000 0.459 265 D N 4.997 125.313 120.400 -0.140 0.000 2.428 265 D HA 0.255 4.895 4.640 -0.000 0.000 0.221 265 D C 0.614 176.799 176.300 -0.191 0.000 1.123 265 D CA -0.441 53.449 54.000 -0.185 0.000 0.869 265 D CB 0.633 41.324 40.800 -0.182 0.000 1.032 265 D HN 0.784 nan 8.370 nan 0.000 0.506 266 I N -2.034 118.377 120.570 -0.264 0.000 4.018 266 I HA 0.227 4.397 4.170 -0.000 0.000 0.337 266 I C 1.031 176.916 176.117 -0.385 0.000 1.327 266 I CA -0.572 60.527 61.300 -0.335 0.000 1.100 266 I CB -0.093 37.608 38.000 -0.497 0.000 1.025 266 I HN 0.092 nan 8.210 nan 0.000 0.396 267 F N 1.932 121.498 119.950 -0.640 0.000 2.149 267 F HA 0.047 4.574 4.527 -0.000 0.000 0.294 267 F C 2.123 177.557 175.800 -0.610 0.000 1.095 267 F CA 1.573 58.959 58.000 -1.022 0.000 1.276 267 F CB -0.447 37.994 39.000 -0.931 0.000 1.023 267 F HN -0.066 nan 8.300 nan 0.000 0.480 268 V N -0.525 118.982 119.914 -0.679 0.000 2.626 268 V HA -0.191 3.929 4.120 -0.000 0.000 0.252 268 V C 2.538 178.381 176.094 -0.419 0.000 1.067 268 V CA 2.123 64.025 62.300 -0.662 0.000 1.081 268 V CB -0.700 31.033 31.823 -0.150 0.000 0.686 268 V HN 0.562 nan 8.190 nan 0.000 0.468 269 S N 0.138 115.644 115.700 -0.323 0.000 2.380 269 S HA -0.269 4.201 4.470 -0.000 0.000 0.229 269 S C 1.603 176.089 174.600 -0.190 0.000 1.043 269 S CA 2.330 60.401 58.200 -0.215 0.000 1.038 269 S CB -0.501 62.586 63.200 -0.190 0.000 0.872 269 S HN 0.811 nan 8.310 nan 0.000 0.456 270 D N -0.863 119.397 120.400 -0.234 0.000 2.178 270 D HA -0.035 4.605 4.640 -0.000 0.000 0.202 270 D C 1.464 177.675 176.300 -0.148 0.000 0.974 270 D CA 0.836 54.759 54.000 -0.127 0.000 0.841 270 D CB -0.363 40.444 40.800 0.013 0.000 0.953 270 D HN 0.635 nan 8.370 nan 0.000 0.478 271 Y N 0.931 120.982 120.300 -0.414 0.000 2.163 271 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 271 Y C 2.004 177.803 175.900 -0.167 0.000 1.136 271 Y CA 1.278 59.206 58.100 -0.287 0.000 1.147 271 Y CB -0.193 38.043 38.460 -0.374 0.000 0.987 271 Y HN -0.109 nan 8.280 nan 0.000 0.509 272 I N -0.087 120.430 120.570 -0.089 0.000 2.202 272 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 272 I C 2.000 178.016 176.117 -0.167 0.000 1.091 272 I CA 1.436 62.673 61.300 -0.104 0.000 1.368 272 I CB -0.319 37.654 38.000 -0.045 0.000 1.058 272 I HN 0.218 nan 8.210 nan 0.000 0.410 273 L N -0.174 120.966 121.223 -0.138 0.000 2.492 273 L HA 0.067 4.407 4.340 -0.000 0.000 0.223 273 L C 2.025 178.825 176.870 -0.118 0.000 1.132 273 L CA 0.556 55.329 54.840 -0.112 0.000 0.850 273 L CB -0.681 41.329 42.059 -0.081 0.000 0.966 273 L HN 0.287 nan 8.230 nan 0.000 0.454 274 G N -0.979 107.726 108.800 -0.158 0.000 2.571 274 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.225 274 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.225 274 G C 1.159 175.933 174.900 -0.210 0.000 1.731 274 G CA -0.101 44.912 45.100 -0.145 0.000 0.858 274 G HN 0.056 nan 8.290 nan 0.000 0.611 275 E N 0.789 120.794 120.200 -0.324 0.000 2.208 275 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 275 E C 2.496 178.804 176.600 -0.487 0.000 0.988 275 E CA 0.854 57.032 56.400 -0.370 0.000 0.828 275 E CB -0.233 29.249 29.700 -0.362 0.000 0.763 275 E HN 0.330 nan 8.360 nan 0.000 0.478 276 G N 0.637 109.027 108.800 -0.683 0.000 2.448 276 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 276 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 276 G C 1.637 176.406 174.900 -0.218 0.000 1.135 276 G CA 0.705 45.520 45.100 -0.475 0.000 0.784 276 G HN 0.333 nan 8.290 nan 0.000 0.543 277 A N 0.586 123.292 122.820 -0.191 0.000 1.933 277 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 277 A C 2.164 179.692 177.584 -0.094 0.000 1.175 277 A CA 1.582 53.548 52.037 -0.119 0.000 0.628 277 A CB -0.189 18.749 19.000 -0.103 0.000 0.814 277 A HN 0.320 nan 8.150 nan 0.000 0.444 278 K N -0.917 119.422 120.400 -0.101 0.000 2.374 278 K HA 0.316 4.636 4.320 -0.000 0.000 0.196 278 K C 1.420 177.982 176.600 -0.064 0.000 1.023 278 K CA 0.493 56.737 56.287 -0.071 0.000 1.103 278 K CB 0.213 32.677 32.500 -0.060 0.000 0.848 278 K HN 0.405 nan 8.250 nan 0.000 0.528 279 A N 0.399 123.170 122.820 -0.082 0.000 2.218 279 A HA 0.193 4.513 4.320 -0.000 0.000 0.209 279 A C 1.178 178.741 177.584 -0.036 0.000 1.168 279 A CA 0.904 52.910 52.037 -0.052 0.000 0.804 279 A CB 0.025 18.994 19.000 -0.052 0.000 0.834 279 A HN 0.341 nan 8.150 nan 0.000 0.482 280 G N -0.917 107.856 108.800 -0.044 0.000 2.148 280 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.157 280 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.157 280 G C -0.062 174.813 174.900 -0.041 0.000 1.012 280 G CA -0.153 44.924 45.100 -0.038 0.000 0.677 280 G HN 0.328 nan 8.290 nan 0.000 0.506 281 I N 1.529 122.071 120.570 -0.047 0.000 2.441 281 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 281 I C 1.320 177.408 176.117 -0.048 0.000 1.049 281 I CA -0.649 60.624 61.300 -0.046 0.000 1.381 281 I CB 0.643 38.615 38.000 -0.047 0.000 1.409 281 I HN 0.073 nan 8.210 nan 0.000 0.523 282 R N 3.729 124.201 120.500 -0.046 0.000 2.694 282 R HA -0.019 4.321 4.340 -0.000 0.000 0.268 282 R C 0.921 177.194 176.300 -0.044 0.000 1.061 282 R CA -0.316 55.757 56.100 -0.044 0.000 1.133 282 R CB 0.515 30.787 30.300 -0.045 0.000 1.020 282 R HN 0.518 nan 8.270 nan 0.000 0.475 283 E N 1.629 121.805 120.200 -0.041 0.000 2.150 283 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 283 E C 1.457 178.033 176.600 -0.039 0.000 0.985 283 E CA 1.337 57.714 56.400 -0.039 0.000 0.814 283 E CB 0.096 29.775 29.700 -0.034 0.000 0.752 283 E HN 0.590 nan 8.360 nan 0.000 0.466 284 E N -0.591 119.587 120.200 -0.037 0.000 2.110 284 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 284 E C 1.808 178.384 176.600 -0.041 0.000 0.988 284 E CA 1.249 57.627 56.400 -0.036 0.000 0.804 284 E CB -0.006 29.674 29.700 -0.034 0.000 0.745 284 E HN 0.160 nan 8.360 nan 0.000 0.458 285 S N 0.393 116.067 115.700 -0.044 0.000 2.371 285 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 285 S C 1.958 176.521 174.600 -0.062 0.000 1.029 285 S CA 0.622 58.792 58.200 -0.050 0.000 0.978 285 S CB -0.087 63.087 63.200 -0.044 0.000 0.833 285 S HN 0.237 nan 8.310 nan 0.000 0.466 286 L N 1.536 122.724 121.223 -0.058 0.000 2.083 286 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 286 L C 2.330 179.163 176.870 -0.060 0.000 1.083 286 L CA 1.093 55.895 54.840 -0.063 0.000 0.752 286 L CB -0.613 41.410 42.059 -0.059 0.000 0.899 286 L HN 0.288 nan 8.230 nan 0.000 0.433 287 N N 0.413 119.082 118.700 -0.051 0.000 2.120 287 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 287 N C 1.753 177.233 175.510 -0.051 0.000 1.024 287 N CA 1.394 54.417 53.050 -0.045 0.000 0.852 287 N CB 0.065 38.530 38.487 -0.036 0.000 1.003 287 N HN 0.170 nan 8.380 nan 0.000 0.424 288 K N -0.368 119.994 120.400 -0.062 0.000 2.217 288 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 288 K C 1.506 178.028 176.600 -0.130 0.000 1.051 288 K CA 0.717 56.955 56.287 -0.082 0.000 0.952 288 K CB 0.047 32.496 32.500 -0.086 0.000 0.736 288 K HN 0.166 nan 8.250 nan 0.000 0.453 289 E N 1.487 121.611 120.200 -0.127 0.000 2.106 289 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 289 E C 1.659 178.188 176.600 -0.117 0.000 0.984 289 E CA 1.294 57.603 56.400 -0.151 0.000 0.806 289 E CB 0.115 29.740 29.700 -0.126 0.000 0.750 289 E HN 0.110 nan 8.360 nan 0.000 0.458 290 R N -0.476 119.978 120.500 -0.077 0.000 2.148 290 R HA -0.062 4.278 4.340 -0.000 0.000 0.227 290 R C 2.170 178.455 176.300 -0.024 0.000 1.103 290 R CA 0.846 56.917 56.100 -0.048 0.000 0.983 290 R CB -0.228 30.050 30.300 -0.036 0.000 0.874 290 R HN 0.197 nan 8.270 nan 0.000 0.451 291 L N -0.543 120.670 121.223 -0.016 0.000 2.156 291 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 291 L C 1.933 178.890 176.870 0.145 0.000 1.095 291 L CA 1.117 55.993 54.840 0.059 0.000 0.770 291 L CB 0.179 42.277 42.059 0.065 0.000 0.914 291 L HN -0.042 nan 8.230 nan 0.000 0.439 292 V N -2.018 117.871 119.914 -0.042 0.000 2.908 292 V HA 0.157 4.277 4.120 -0.000 0.000 0.240 292 V C 2.240 178.196 176.094 -0.229 0.000 1.117 292 V CA 1.044 63.197 62.300 -0.245 0.000 1.133 292 V CB -0.021 31.481 31.823 -0.534 0.000 0.857 292 V HN 0.418 nan 8.190 nan 0.000 0.478 293 G N 0.475 109.168 108.800 -0.177 0.000 2.453 293 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.215 293 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.215 293 G C 1.522 176.314 174.900 -0.180 0.000 1.201 293 G CA 1.495 46.486 45.100 -0.182 0.000 0.784 293 G HN 0.455 nan 8.290 nan 0.000 0.545 294 K N 0.479 120.811 120.400 -0.113 0.000 2.057 294 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 294 K C 2.348 178.869 176.600 -0.131 0.000 1.049 294 K CA 1.701 57.926 56.287 -0.102 0.000 0.931 294 K CB -0.210 32.286 32.500 -0.007 0.000 0.714 294 K HN 0.224 nan 8.250 nan 0.000 0.440 295 K N 0.437 120.807 120.400 -0.050 0.000 2.217 295 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 295 K C 2.142 178.701 176.600 -0.067 0.000 1.051 295 K CA 1.082 57.378 56.287 0.016 0.000 0.952 295 K CB -0.014 32.612 32.500 0.210 0.000 0.736 295 K HN 0.300 nan 8.250 nan 0.000 0.453 296 Q N 0.667 120.359 119.800 -0.180 0.000 2.020 296 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 296 Q C 1.883 177.772 176.000 -0.184 0.000 0.982 296 Q CA 1.795 57.480 55.803 -0.196 0.000 0.838 296 Q CB -0.081 28.520 28.738 -0.228 0.000 0.899 296 Q HN 0.318 nan 8.270 nan 0.000 0.423 297 R N -0.142 120.115 120.500 -0.404 0.000 2.193 297 R HA -0.046 4.294 4.340 -0.000 0.000 0.213 297 R C 1.453 177.422 176.300 -0.551 0.000 1.055 297 R CA 1.073 56.766 56.100 -0.677 0.000 0.995 297 R CB -0.289 29.191 30.300 -1.368 0.000 0.893 297 R HN 0.349 nan 8.270 nan 0.000 0.459 298 E N 1.164 121.149 120.200 -0.358 0.000 2.058 298 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 298 E C 1.505 178.181 176.600 0.126 0.000 0.997 298 E CA 1.300 57.721 56.400 0.036 0.000 0.801 298 E CB -0.007 29.736 29.700 0.072 0.000 0.746 298 E HN 0.412 nan 8.360 nan 0.000 0.450 299 N N -0.001 118.745 118.700 0.076 0.000 2.409 299 N HA -0.092 4.648 4.740 -0.000 0.000 0.179 299 N C 1.513 177.096 175.510 0.123 0.000 1.032 299 N CA 0.357 53.465 53.050 0.097 0.000 0.898 299 N CB -0.183 38.346 38.487 0.070 0.000 0.971 299 N HN 0.111 nan 8.380 nan 0.000 0.441 300 F N 1.832 121.769 119.950 -0.022 0.000 2.043 300 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 300 F C 2.521 178.390 175.800 0.114 0.000 1.118 300 F CA 1.553 59.562 58.000 0.015 0.000 1.202 300 F CB -0.163 38.809 39.000 -0.047 0.000 0.965 300 F HN -0.054 nan 8.300 nan 0.000 0.482 301 M N 0.143 120.032 119.600 0.482 0.000 2.080 301 M HA -0.285 4.195 4.480 -0.000 0.000 0.260 301 M C 2.027 178.471 176.300 0.240 0.000 1.068 301 M CA 2.228 57.785 55.300 0.429 0.000 1.109 301 M CB -0.524 32.356 32.600 0.467 0.000 1.342 301 M HN 0.261 nan 8.290 nan 0.000 0.405 302 N N 0.396 119.201 118.700 0.175 0.000 2.166 302 N HA -0.069 4.671 4.740 -0.000 0.000 0.186 302 N C 1.468 177.010 175.510 0.053 0.000 1.019 302 N CA 1.790 54.902 53.050 0.104 0.000 0.856 302 N CB -0.143 38.400 38.487 0.093 0.000 0.993 302 N HN 0.409 nan 8.380 nan 0.000 0.426 303 A N -0.736 122.099 122.820 0.026 0.000 1.898 303 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 303 A C 2.150 179.710 177.584 -0.040 0.000 1.181 303 A CA 1.692 53.710 52.037 -0.031 0.000 0.620 303 A CB -1.102 17.847 19.000 -0.084 0.000 0.819 303 A HN 0.566 nan 8.150 nan 0.000 0.442 304 H N -0.362 118.610 119.070 -0.164 0.000 2.387 304 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 304 H C 2.178 177.486 175.328 -0.033 0.000 1.090 304 H CA 1.936 57.906 56.048 -0.130 0.000 1.332 304 H CB -0.138 29.540 29.762 -0.140 0.000 1.386 304 H HN 0.378 nan 8.280 nan 0.000 0.516 305 R N 0.278 120.743 120.500 -0.059 0.000 2.115 305 R HA -0.032 4.308 4.340 -0.000 0.000 0.230 305 R C 2.011 178.256 176.300 -0.091 0.000 1.111 305 R CA 1.215 57.264 56.100 -0.085 0.000 0.976 305 R CB 0.043 30.356 30.300 0.021 0.000 0.870 305 R HN 0.347 nan 8.270 nan 0.000 0.445 306 R N -1.493 118.971 120.500 -0.060 0.000 2.240 306 R HA 0.045 4.385 4.340 -0.000 0.000 0.203 306 R C 0.763 177.030 176.300 -0.055 0.000 1.011 306 R CA 0.766 56.841 56.100 -0.042 0.000 1.007 306 R CB 0.588 30.878 30.300 -0.017 0.000 0.911 306 R HN 0.464 nan 8.270 nan 0.000 0.468 307 G N -0.158 108.592 108.800 -0.083 0.000 2.147 307 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.128 307 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.128 307 G C -0.154 174.717 174.900 -0.049 0.000 1.026 307 G CA -0.214 44.840 45.100 -0.076 0.000 0.693 307 G HN 0.406 nan 8.290 nan 0.000 0.499 308 A N 0.317 123.109 122.820 -0.046 0.000 2.327 308 A HA 0.764 5.084 4.320 -0.000 0.000 0.283 308 A C 0.641 178.214 177.584 -0.018 0.000 1.127 308 A CA -0.392 51.627 52.037 -0.031 0.000 0.810 308 A CB 0.359 19.335 19.000 -0.039 0.000 1.066 308 A HN 0.743 nan 8.150 nan 0.000 0.492 309 I N 2.240 122.806 120.570 -0.008 0.000 2.517 309 I HA 0.121 4.291 4.170 -0.000 0.000 0.285 309 I C -0.444 175.665 176.117 -0.012 0.000 1.106 309 I CA 0.672 61.975 61.300 0.005 0.000 1.402 309 I CB 0.150 38.156 38.000 0.011 0.000 1.399 309 I HN 0.417 nan 8.210 nan 0.000 0.535 310 I N 5.950 126.514 120.570 -0.010 0.000 2.436 310 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 310 I C 0.405 176.545 176.117 0.039 0.000 1.010 310 I CA -0.339 60.939 61.300 -0.036 0.000 1.098 310 I CB 2.070 39.962 38.000 -0.180 0.000 1.266 310 I HN 0.594 nan 8.210 nan 0.000 0.434 311 T N 1.832 116.419 114.554 0.055 0.000 2.927 311 T HA 0.436 4.786 4.350 -0.000 0.000 0.281 311 T C -0.376 174.424 174.700 0.168 0.000 0.998 311 T CA -0.553 61.611 62.100 0.106 0.000 1.019 311 T CB 1.270 70.185 68.868 0.078 0.000 1.061 311 T HN 0.240 nan 8.240 nan 0.000 0.518 312 F N 1.614 121.599 119.950 0.059 0.000 2.439 312 F HA 0.538 5.065 4.527 -0.000 0.000 0.356 312 F C 0.563 176.404 175.800 0.068 0.000 1.161 312 F CA -0.068 57.960 58.000 0.048 0.000 1.151 312 F CB -0.437 38.591 39.000 0.048 0.000 1.222 312 F HN 0.890 nan 8.300 nan 0.000 0.558 313 G N 2.717 111.378 108.800 -0.233 0.000 2.662 313 G HA2 0.426 4.386 3.960 -0.000 0.000 0.302 313 G HA3 0.426 4.386 3.960 -0.000 0.000 0.302 313 G C -0.007 174.699 174.900 -0.322 0.000 1.389 313 G CA -0.172 44.830 45.100 -0.164 0.000 0.998 313 G HN 0.583 nan 8.290 nan 0.000 0.502 314 T N -1.846 112.579 114.554 -0.216 0.000 2.954 314 T HA 0.185 4.535 4.350 -0.000 0.000 0.252 314 T C 0.632 175.347 174.700 0.025 0.000 0.983 314 T CA 0.822 62.846 62.100 -0.127 0.000 0.941 314 T CB 0.251 69.132 68.868 0.021 0.000 1.141 314 T HN 0.501 nan 8.240 nan 0.000 0.500 315 D N 1.797 122.178 120.400 -0.032 0.000 2.699 315 D HA -0.117 4.523 4.640 -0.000 0.000 0.239 315 D C 0.238 176.390 176.300 -0.248 0.000 1.136 315 D CA 0.758 54.784 54.000 0.044 0.000 0.668 315 D CB -1.428 39.392 40.800 0.033 0.000 1.060 315 D HN 0.911 nan 8.370 nan 0.000 0.429 316 A N -0.594 121.933 122.820 -0.487 0.000 2.445 316 A HA 0.578 4.898 4.320 -0.000 0.000 0.242 316 A C 1.772 178.853 177.584 -0.839 0.000 1.075 316 A CA 1.279 52.608 52.037 -1.179 0.000 0.777 316 A CB 0.740 19.202 19.000 -0.897 0.000 1.013 316 A HN 1.139 nan 8.150 nan 0.000 0.493 317 G N 0.811 108.922 108.800 -1.149 0.000 2.561 317 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.203 317 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.203 317 G C 1.040 175.678 174.900 -0.438 0.000 1.101 317 G CA 0.315 45.087 45.100 -0.547 0.000 0.711 317 G HN 0.627 nan 8.290 nan 0.000 0.511 318 I N 1.842 122.145 120.570 -0.445 0.000 2.090 318 I HA 0.112 4.282 4.170 -0.000 0.000 0.236 318 I C 1.999 177.803 176.117 -0.523 0.000 1.064 318 I CA 1.653 62.765 61.300 -0.313 0.000 1.324 318 I CB -0.623 37.280 38.000 -0.163 0.000 1.044 318 I HN 0.394 nan 8.210 nan 0.000 0.399 319 F N 1.106 120.574 119.950 -0.803 0.000 2.390 319 F HA 0.294 4.821 4.527 0.000 0.000 0.307 319 F C 0.240 175.724 175.800 -0.527 0.000 1.227 319 F CA -1.358 55.995 58.000 -1.078 0.000 1.179 319 F CB -0.264 38.181 39.000 -0.925 0.000 1.280 319 F HN -0.055 nan 8.300 nan 0.000 0.548 320 D N 0.217 120.565 120.400 -0.086 0.000 2.389 320 D HA 0.021 4.661 4.640 -0.000 0.000 0.247 320 D C 0.096 176.372 176.300 -0.041 0.000 1.128 320 D CA 0.133 54.111 54.000 -0.036 0.000 0.884 320 D CB 0.192 41.061 40.800 0.115 0.000 1.194 320 D HN 0.514 nan 8.370 nan 0.000 0.441 321 H N 0.487 119.541 119.070 -0.027 0.000 2.928 321 H HA 0.189 4.745 4.556 -0.000 0.000 0.338 321 H C 1.574 176.954 175.328 0.087 0.000 1.047 321 H CA 1.265 57.307 56.048 -0.010 0.000 1.435 321 H CB 1.084 30.837 29.762 -0.015 0.000 1.428 321 H HN 0.810 nan 8.280 nan 0.000 0.590 322 G N 3.569 112.496 108.800 0.211 0.000 2.213 322 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.236 322 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.236 322 G C 0.512 175.541 174.900 0.214 0.000 0.991 322 G CA 0.179 45.403 45.100 0.207 0.000 0.629 322 G HN 0.558 nan 8.290 nan 0.000 0.517 323 D N 0.706 121.253 120.400 0.246 0.000 2.358 323 D HA 0.188 4.828 4.640 -0.000 0.000 0.224 323 D C 1.808 178.173 176.300 0.108 0.000 1.123 323 D CA -0.009 54.099 54.000 0.179 0.000 0.833 323 D CB -0.153 40.759 40.800 0.185 0.000 0.946 323 D HN 0.414 nan 8.370 nan 0.000 0.505 324 N N 1.053 119.893 118.700 0.234 0.000 2.223 324 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 324 N C 1.683 177.313 175.510 0.200 0.000 1.016 324 N CA 1.041 54.195 53.050 0.174 0.000 0.863 324 N CB -0.168 38.159 38.487 -0.267 0.000 0.983 324 N HN 0.143 nan 8.380 nan 0.000 0.429 325 A N 0.820 123.865 122.820 0.375 0.000 2.168 325 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 325 A C 1.774 179.526 177.584 0.279 0.000 1.152 325 A CA 0.696 53.069 52.037 0.559 0.000 0.716 325 A CB -0.277 19.078 19.000 0.591 0.000 0.794 325 A HN 0.184 nan 8.150 nan 0.000 0.465 326 K N -0.449 119.869 120.400 -0.137 0.000 2.281 326 K HA -0.221 4.099 4.320 -0.000 0.000 0.203 326 K C 2.058 178.437 176.600 -0.368 0.000 1.046 326 K CA 1.481 57.518 56.287 -0.417 0.000 0.938 326 K CB -0.080 31.781 32.500 -1.065 0.000 0.737 326 K HN 0.714 nan 8.250 nan 0.000 0.458 327 Q N 0.091 119.679 119.800 -0.354 0.000 2.291 327 Q HA -0.120 4.219 4.340 -0.000 0.000 0.205 327 Q C 1.461 177.557 176.000 0.161 0.000 0.970 327 Q CA 1.070 56.770 55.803 -0.171 0.000 0.876 327 Q CB 0.017 28.518 28.738 -0.396 0.000 0.935 327 Q HN 0.168 nan 8.270 nan 0.000 0.455 328 F N 0.310 120.459 119.950 0.333 0.000 2.102 328 F HA -0.148 4.378 4.527 -0.000 0.000 0.298 328 F C 2.375 178.286 175.800 0.185 0.000 1.105 328 F CA 1.220 59.390 58.000 0.283 0.000 1.239 328 F CB -0.887 38.203 39.000 0.149 0.000 0.991 328 F HN 0.210 nan 8.300 nan 0.000 0.474 329 A N -1.009 122.013 122.820 0.338 0.000 1.940 329 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 329 A C 2.032 179.696 177.584 0.133 0.000 1.176 329 A CA 1.698 53.838 52.037 0.172 0.000 0.631 329 A CB -1.444 17.603 19.000 0.079 0.000 0.814 329 A HN 0.493 nan 8.150 nan 0.000 0.446 330 Y N -1.093 119.267 120.300 0.100 0.000 2.373 330 Y HA -0.073 4.477 4.550 -0.000 0.000 0.293 330 Y C 2.510 178.474 175.900 0.105 0.000 1.129 330 Y CA 1.393 59.572 58.100 0.131 0.000 1.226 330 Y CB -0.250 38.258 38.460 0.080 0.000 1.000 330 Y HN 0.226 nan 8.280 nan 0.000 0.549 331 M N -0.750 118.973 119.600 0.205 0.000 2.288 331 M HA -0.131 4.349 4.480 -0.000 0.000 0.266 331 M C 2.225 178.638 176.300 0.188 0.000 1.072 331 M CA 1.229 56.601 55.300 0.120 0.000 1.132 331 M CB -0.190 32.552 32.600 0.236 0.000 1.386 331 M HN 0.256 nan 8.290 nan 0.000 0.432 332 V N -2.285 117.731 119.914 0.169 0.000 2.453 332 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 332 V C 1.788 177.911 176.094 0.049 0.000 1.048 332 V CA 1.795 64.161 62.300 0.111 0.000 1.049 332 V CB -1.000 30.875 31.823 0.086 0.000 0.672 332 V HN 0.478 nan 8.190 nan 0.000 0.457 333 E N -0.378 119.826 120.200 0.007 0.000 2.160 333 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 333 E C 1.180 177.598 176.600 -0.304 0.000 0.991 333 E CA 1.805 58.102 56.400 -0.171 0.000 0.810 333 E CB -0.098 29.474 29.700 -0.214 0.000 0.742 333 E HN 0.849 nan 8.360 nan 0.000 0.466 334 W N -0.784 120.513 121.300 -0.006 0.000 2.862 334 W HA 0.364 5.024 4.660 -0.000 0.000 0.426 334 W C 0.767 177.397 176.519 0.186 0.000 0.950 334 W CA 0.299 57.669 57.345 0.042 0.000 2.150 334 W CB 1.268 30.680 29.460 -0.079 0.000 1.161 334 W HN 0.184 nan 8.180 nan 0.000 0.696 335 G N -0.627 108.336 108.800 0.272 0.000 2.367 335 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.181 335 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.181 335 G C 0.189 175.227 174.900 0.230 0.000 1.000 335 G CA -0.751 44.510 45.100 0.270 0.000 0.693 335 G HN 0.047 nan 8.290 nan 0.000 0.480 336 M N 2.472 122.151 119.600 0.132 0.000 2.288 336 M HA 0.454 4.934 4.480 -0.000 0.000 0.334 336 M C 1.317 177.681 176.300 0.108 0.000 1.150 336 M CA 0.047 55.365 55.300 0.031 0.000 1.118 336 M CB 1.168 33.751 32.600 -0.028 0.000 1.501 336 M HN 0.363 nan 8.290 nan 0.000 0.462 337 T N -0.764 113.864 114.554 0.123 0.000 2.898 337 T HA 0.222 4.572 4.350 -0.000 0.000 0.301 337 T C -2.148 172.600 174.700 0.080 0.000 1.049 337 T CA -1.514 60.640 62.100 0.090 0.000 1.095 337 T CB 0.662 69.580 68.868 0.084 0.000 0.976 337 T HN 0.391 nan 8.240 nan 0.000 0.539 338 P HA -0.082 nan 4.420 nan 0.000 0.216 338 P C 1.659 178.973 177.300 0.023 0.000 1.150 338 P CA 0.379 63.502 63.100 0.038 0.000 0.843 338 P CB -0.054 31.647 31.700 0.001 0.000 0.787 339 L N 0.386 121.621 121.223 0.021 0.000 2.012 339 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 339 L C 2.065 178.966 176.870 0.052 0.000 1.073 339 L CA 1.985 56.836 54.840 0.018 0.000 0.748 339 L CB -1.244 40.824 42.059 0.016 0.000 0.891 339 L HN -0.061 nan 8.230 nan 0.000 0.431 340 E N -0.601 119.649 120.200 0.084 0.000 2.153 340 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 340 E C 2.113 178.795 176.600 0.136 0.000 0.988 340 E CA 1.053 57.522 56.400 0.115 0.000 0.811 340 E CB -0.278 29.510 29.700 0.147 0.000 0.746 340 E HN 0.689 nan 8.360 nan 0.000 0.466 341 A N 0.727 123.646 122.820 0.164 0.000 1.929 341 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 341 A C 2.086 179.866 177.584 0.326 0.000 1.176 341 A CA 0.812 53.026 52.037 0.294 0.000 0.628 341 A CB -0.313 18.911 19.000 0.373 0.000 0.816 341 A HN 0.120 nan 8.150 nan 0.000 0.444 342 I N -0.802 119.844 120.570 0.127 0.000 2.406 342 I HA -0.226 3.944 4.170 -0.000 0.000 0.249 342 I C 2.598 178.747 176.117 0.053 0.000 1.122 342 I CA 0.947 62.259 61.300 0.021 0.000 1.431 342 I CB -0.478 37.439 38.000 -0.138 0.000 1.087 342 I HN 0.339 nan 8.210 nan 0.000 0.424 343 Q N 1.010 120.847 119.800 0.061 0.000 2.152 343 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 343 Q C 2.447 178.498 176.000 0.084 0.000 0.985 343 Q CA 1.952 57.793 55.803 0.062 0.000 0.863 343 Q CB -0.349 28.429 28.738 0.066 0.000 0.904 343 Q HN 0.626 nan 8.270 nan 0.000 0.422 344 A N -0.242 122.661 122.820 0.138 0.000 2.067 344 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 344 A C 1.978 179.673 177.584 0.184 0.000 1.158 344 A CA 1.505 53.645 52.037 0.172 0.000 0.661 344 A CB -0.114 19.035 19.000 0.249 0.000 0.801 344 A HN 0.226 nan 8.150 nan 0.000 0.452 345 S N -1.866 113.930 115.700 0.159 0.000 2.568 345 S HA 0.171 4.641 4.470 -0.000 0.000 0.232 345 S C 1.176 175.793 174.600 0.029 0.000 0.975 345 S CA 0.877 59.140 58.200 0.106 0.000 0.949 345 S CB -0.235 62.955 63.200 -0.016 0.000 0.829 345 S HN 0.797 nan 8.310 nan 0.000 0.479 346 T N -0.407 114.153 114.554 0.009 0.000 3.422 346 T HA 0.235 4.585 4.350 -0.000 0.000 0.179 346 T C 1.570 176.258 174.700 -0.021 0.000 0.946 346 T CA 0.460 62.554 62.100 -0.011 0.000 1.025 346 T CB -0.923 67.943 68.868 -0.004 0.000 1.298 346 T HN 0.236 nan 8.240 nan 0.000 0.312 347 I N 0.476 121.050 120.570 0.006 0.000 2.500 347 I HA 0.350 4.520 4.170 -0.000 0.000 0.252 347 I C 2.356 178.470 176.117 -0.005 0.000 1.142 347 I CA 0.904 62.215 61.300 0.018 0.000 1.451 347 I CB -0.426 37.595 38.000 0.035 0.000 1.093 347 I HN 0.038 nan 8.210 nan 0.000 0.430 348 K N 1.548 121.943 120.400 -0.008 0.000 2.103 348 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 348 K C 2.221 178.766 176.600 -0.091 0.000 1.052 348 K CA 2.100 58.378 56.287 -0.015 0.000 0.945 348 K CB -0.715 31.800 32.500 0.025 0.000 0.722 348 K HN 0.624 nan 8.250 nan 0.000 0.443 349 T N -1.509 112.934 114.554 -0.184 0.000 2.812 349 T HA -0.011 4.338 4.350 -0.000 0.000 0.264 349 T C 2.077 176.369 174.700 -0.681 0.000 1.042 349 T CA 0.950 62.736 62.100 -0.523 0.000 1.140 349 T CB -0.468 68.003 68.868 -0.663 0.000 0.870 349 T HN 0.100 nan 8.240 nan 0.000 0.445 350 A N 1.825 124.440 122.820 -0.341 0.000 1.940 350 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 350 A C 2.574 180.134 177.584 -0.039 0.000 1.176 350 A CA 2.099 54.049 52.037 -0.144 0.000 0.631 350 A CB -1.448 17.543 19.000 -0.014 0.000 0.814 350 A HN 0.553 nan 8.150 nan 0.000 0.446 351 T N -0.149 114.381 114.554 -0.039 0.000 2.812 351 T HA -0.078 4.272 4.350 -0.000 0.000 0.264 351 T C 1.817 176.538 174.700 0.034 0.000 1.042 351 T CA 1.328 63.434 62.100 0.009 0.000 1.140 351 T CB -0.308 68.567 68.868 0.011 0.000 0.870 351 T HN 0.317 nan 8.240 nan 0.000 0.445 352 L N 0.627 121.856 121.223 0.010 0.000 2.046 352 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 352 L C 1.793 178.827 176.870 0.275 0.000 1.077 352 L CA 1.741 56.643 54.840 0.103 0.000 0.747 352 L CB -0.840 41.270 42.059 0.085 0.000 0.896 352 L HN 0.120 nan 8.230 nan 0.000 0.432 353 F N 0.655 120.630 119.950 0.041 0.000 2.325 353 F HA 0.236 4.763 4.527 0.000 0.000 0.299 353 F C 2.160 177.974 175.800 0.024 0.000 1.090 353 F CA 0.528 58.549 58.000 0.035 0.000 1.392 353 F CB -1.282 37.743 39.000 0.041 0.000 1.053 353 F HN 0.293 nan 8.300 nan 0.000 0.521 354 G N 0.764 109.686 108.800 0.204 0.000 2.132 354 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.234 354 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.234 354 G C 0.143 175.095 174.900 0.085 0.000 0.989 354 G CA 0.042 45.206 45.100 0.107 0.000 0.676 354 G HN 0.311 nan 8.290 nan 0.000 0.522 355 I N 1.565 122.203 120.570 0.114 0.000 2.321 355 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 355 I C 0.607 176.729 176.117 0.009 0.000 0.998 355 I CA -0.857 60.485 61.300 0.069 0.000 1.227 355 I CB 1.002 39.072 38.000 0.118 0.000 1.368 355 I HN 0.091 nan 8.210 nan 0.000 0.466 356 E N 5.643 125.814 120.200 -0.049 0.000 2.345 356 E HA 0.203 4.553 4.350 -0.000 0.000 0.259 356 E C -0.035 176.396 176.600 -0.282 0.000 1.117 356 E CA -0.436 55.876 56.400 -0.148 0.000 0.913 356 E CB 0.384 29.997 29.700 -0.144 0.000 1.057 356 E HN 0.550 nan 8.360 nan 0.000 0.432 357 N N -0.546 117.753 118.700 -0.669 0.000 2.741 357 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 357 N C -0.243 175.002 175.510 -0.442 0.000 1.112 357 N CA 1.388 53.797 53.050 -1.067 0.000 0.750 357 N CB -1.904 36.224 38.487 -0.600 0.000 1.119 357 N HN 0.542 nan 8.380 nan 0.000 0.561 358 I N -6.647 113.845 120.570 -0.130 0.000 3.145 358 I HA 0.790 4.960 4.170 -0.000 0.000 0.313 358 I C 1.384 177.661 176.117 0.268 0.000 1.122 358 I CA -0.278 61.107 61.300 0.141 0.000 0.987 358 I CB 1.808 39.862 38.000 0.090 0.000 1.236 358 I HN -0.041 nan 8.210 nan 0.000 0.453 359 G N 1.167 110.086 108.800 0.200 0.000 2.175 359 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 359 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 359 G C -0.089 174.874 174.900 0.106 0.000 0.982 359 G CA 0.160 45.337 45.100 0.128 0.000 0.641 359 G HN 0.806 nan 8.290 nan 0.000 0.527 360 Q N -0.920 118.959 119.800 0.132 0.000 2.345 360 Q HA 0.615 4.955 4.340 -0.000 0.000 0.275 360 Q C -0.310 175.632 176.000 -0.097 0.000 1.063 360 Q CA -0.938 54.823 55.803 -0.070 0.000 0.819 360 Q CB 1.961 30.467 28.738 -0.386 0.000 1.356 360 Q HN 0.287 nan 8.270 nan 0.000 0.418 361 I N 2.444 122.945 120.570 -0.115 0.000 2.243 361 I HA 0.226 4.396 4.170 -0.000 0.000 0.297 361 I C -0.001 175.930 176.117 -0.311 0.000 1.161 361 I CA 0.280 61.452 61.300 -0.213 0.000 1.298 361 I CB -0.153 37.665 38.000 -0.303 0.000 1.475 361 I HN 0.206 nan 8.210 nan 0.000 0.561 362 K N 4.042 124.224 120.400 -0.364 0.000 2.444 362 K HA 0.476 4.796 4.320 -0.000 0.000 0.252 362 K C -0.654 175.846 176.600 -0.167 0.000 0.993 362 K CA -0.840 55.219 56.287 -0.381 0.000 0.847 362 K CB 2.073 34.108 32.500 -0.775 0.000 1.340 362 K HN 0.325 nan 8.250 nan 0.000 0.446 363 E N -0.116 120.041 120.200 -0.071 0.000 2.316 363 E HA 0.199 4.549 4.350 -0.000 0.000 0.275 363 E C 0.451 177.143 176.600 0.154 0.000 1.029 363 E CA 0.653 57.071 56.400 0.030 0.000 0.871 363 E CB 0.893 30.602 29.700 0.014 0.000 1.022 363 E HN 0.870 nan 8.360 nan 0.000 0.418 364 G N 3.226 112.121 108.800 0.157 0.000 2.241 364 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 364 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 364 G C 0.091 175.118 174.900 0.211 0.000 0.998 364 G CA -0.435 44.768 45.100 0.171 0.000 0.621 364 G HN 0.502 nan 8.290 nan 0.000 0.519 365 F N 1.801 121.751 119.950 -0.000 0.000 2.406 365 F HA 0.433 4.960 4.527 -0.000 0.000 0.327 365 F C 0.945 176.750 175.800 0.008 0.000 1.153 365 F CA -0.642 57.361 58.000 0.004 0.000 1.218 365 F CB 0.537 39.535 39.000 -0.002 0.000 1.215 365 F HN -0.064 nan 8.300 nan 0.000 0.570 366 D N 0.949 121.432 120.400 0.139 0.000 2.372 366 D HA 0.169 4.809 4.640 -0.000 0.000 0.243 366 D C -0.079 176.286 176.300 0.108 0.000 1.121 366 D CA 0.064 54.119 54.000 0.092 0.000 0.898 366 D CB 1.201 42.034 40.800 0.055 0.000 1.202 366 D HN 0.524 nan 8.370 nan 0.000 0.428 367 A N 2.325 125.198 122.820 0.089 0.000 3.074 367 A HA 0.090 4.410 4.320 -0.000 0.000 0.251 367 A C -0.473 177.154 177.584 0.071 0.000 1.695 367 A CA -0.342 51.745 52.037 0.083 0.000 1.343 367 A CB -0.377 18.679 19.000 0.093 0.000 1.078 367 A HN 0.224 nan 8.150 nan 0.000 0.644 368 D N 0.974 121.414 120.400 0.067 0.000 2.443 368 D HA 0.494 5.134 4.640 -0.000 0.000 0.221 368 D C -0.574 175.742 176.300 0.027 0.000 1.097 368 D CA 0.481 54.508 54.000 0.044 0.000 0.865 368 D CB 0.842 41.674 40.800 0.053 0.000 1.034 368 D HN 0.367 nan 8.370 nan 0.000 0.511 369 I N 1.599 122.174 120.570 0.009 0.000 2.534 369 I HA 0.283 4.453 4.170 -0.000 0.000 0.288 369 I C -0.845 175.276 176.117 0.006 0.000 1.077 369 I CA -0.868 60.457 61.300 0.042 0.000 1.051 369 I CB 2.577 40.649 38.000 0.121 0.000 1.234 369 I HN -0.091 nan 8.210 nan 0.000 0.425 370 V N 4.857 124.791 119.914 0.034 0.000 2.540 370 V HA 0.667 4.787 4.120 -0.000 0.000 0.302 370 V C 0.247 176.421 176.094 0.133 0.000 1.035 370 V CA -0.507 61.804 62.300 0.019 0.000 0.873 370 V CB 1.919 33.693 31.823 -0.081 0.000 0.992 370 V HN 0.836 nan 8.190 nan 0.000 0.428 371 G N 3.157 112.118 108.800 0.269 0.000 2.343 371 G HA2 0.615 4.575 3.960 -0.000 0.000 0.319 371 G HA3 0.615 4.575 3.960 -0.000 0.000 0.319 371 G C -1.306 173.657 174.900 0.104 0.000 1.126 371 G CA -0.390 44.845 45.100 0.226 0.000 0.889 371 G HN 0.555 nan 8.290 nan 0.000 0.457 372 V N 3.137 123.072 119.914 0.035 0.000 2.876 372 V HA 0.355 4.475 4.120 -0.000 0.000 0.312 372 V C 0.790 176.878 176.094 -0.009 0.000 1.085 372 V CA -0.605 61.694 62.300 -0.001 0.000 0.945 372 V CB 2.041 33.838 31.823 -0.044 0.000 1.017 372 V HN 0.745 nan 8.190 nan 0.000 0.428 373 I N 2.098 122.663 120.570 -0.010 0.000 2.141 373 I HA 0.008 4.178 4.170 -0.000 0.000 0.236 373 I C 1.111 177.216 176.117 -0.021 0.000 1.071 373 I CA 0.894 62.187 61.300 -0.011 0.000 1.345 373 I CB 0.034 38.032 38.000 -0.004 0.000 1.066 373 I HN 0.653 nan 8.210 nan 0.000 0.406 374 E N 1.012 121.197 120.200 -0.024 0.000 2.351 374 E HA 0.078 4.428 4.350 -0.000 0.000 0.255 374 E C 0.059 176.636 176.600 -0.039 0.000 1.188 374 E CA -0.407 55.975 56.400 -0.029 0.000 0.940 374 E CB 0.266 29.950 29.700 -0.028 0.000 1.094 374 E HN 0.144 nan 8.360 nan 0.000 0.474 375 N N 1.252 119.928 118.700 -0.041 0.000 2.452 375 N HA 0.004 4.744 4.740 -0.000 0.000 0.266 375 N C -1.939 173.535 175.510 -0.059 0.000 1.175 375 N CA -1.229 51.791 53.050 -0.049 0.000 0.945 375 N CB 0.811 39.271 38.487 -0.045 0.000 1.063 375 N HN 0.166 nan 8.380 nan 0.000 0.472 376 P HA -0.017 nan 4.420 nan 0.000 0.225 376 P C 1.071 178.320 177.300 -0.086 0.000 1.156 376 P CA 0.671 63.709 63.100 -0.103 0.000 0.787 376 P CB 0.323 31.935 31.700 -0.146 0.000 0.802 377 L N -1.418 119.765 121.223 -0.067 0.000 2.313 377 L HA 0.001 4.341 4.340 -0.000 0.000 0.214 377 L C 2.298 179.147 176.870 -0.036 0.000 1.119 377 L CA 1.124 55.936 54.840 -0.047 0.000 0.809 377 L CB -1.217 40.816 42.059 -0.044 0.000 0.933 377 L HN -0.074 nan 8.230 nan 0.000 0.449 378 A N 0.834 123.631 122.820 -0.039 0.000 1.858 378 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 378 A C 0.873 178.440 177.584 -0.028 0.000 1.320 378 A CA 0.986 53.005 52.037 -0.031 0.000 0.601 378 A CB -0.695 18.287 19.000 -0.031 0.000 0.976 378 A HN 0.543 nan 8.150 nan 0.000 0.470 379 N N -1.430 117.251 118.700 -0.032 0.000 2.408 379 N HA 0.464 5.204 4.740 -0.000 0.000 0.280 379 N C 0.035 175.520 175.510 -0.043 0.000 1.002 379 N CA -0.452 52.581 53.050 -0.029 0.000 0.907 379 N CB 1.527 40.002 38.487 -0.021 0.000 1.161 379 N HN 0.266 nan 8.380 nan 0.000 0.488 380 I N 2.175 122.723 120.570 -0.036 0.000 2.928 380 I HA 0.010 4.180 4.170 -0.000 0.000 0.266 380 I C 1.666 177.749 176.117 -0.056 0.000 1.234 380 I CA 0.275 61.533 61.300 -0.070 0.000 1.483 380 I CB 0.038 38.022 38.000 -0.027 0.000 1.097 380 I HN 0.601 nan 8.210 nan 0.000 0.455 381 R N -0.227 120.267 120.500 -0.010 0.000 2.339 381 R HA -0.030 4.310 4.340 -0.000 0.000 0.199 381 R C 1.671 177.969 176.300 -0.003 0.000 1.018 381 R CA 1.179 57.287 56.100 0.014 0.000 1.036 381 R CB -0.411 29.901 30.300 0.020 0.000 0.899 381 R HN 0.425 nan 8.270 nan 0.000 0.473 382 T N 0.588 115.121 114.554 -0.035 0.000 2.867 382 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 382 T C 1.756 176.429 174.700 -0.045 0.000 1.057 382 T CA 0.760 62.837 62.100 -0.038 0.000 1.136 382 T CB -0.053 68.782 68.868 -0.055 0.000 0.874 382 T HN 0.211 nan 8.240 nan 0.000 0.466 383 L N 0.865 122.033 121.223 -0.091 0.000 2.362 383 L HA -0.025 4.314 4.340 -0.000 0.000 0.219 383 L C 2.564 179.454 176.870 0.033 0.000 1.134 383 L CA 1.086 55.860 54.840 -0.110 0.000 0.807 383 L CB -0.743 41.113 42.059 -0.339 0.000 0.927 383 L HN 0.359 nan 8.230 nan 0.000 0.447 384 E N -0.064 120.176 120.200 0.067 0.000 2.274 384 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 384 E C 0.540 177.188 176.600 0.080 0.000 0.996 384 E CA 0.554 57.013 56.400 0.098 0.000 0.840 384 E CB 0.217 29.962 29.700 0.075 0.000 0.772 384 E HN 0.315 nan 8.360 nan 0.000 0.491 385 E N 1.348 121.579 120.200 0.051 0.000 2.914 385 E HA 0.117 4.467 4.350 -0.000 0.000 0.246 385 E C -0.739 175.883 176.600 0.036 0.000 1.146 385 E CA -0.183 56.247 56.400 0.050 0.000 0.803 385 E CB 1.446 31.172 29.700 0.044 0.000 1.409 385 E HN -0.003 nan 8.360 nan 0.000 0.392 386 V N -0.692 119.244 119.914 0.038 0.000 2.924 386 V HA 0.537 4.657 4.120 -0.000 0.000 0.305 386 V C 0.874 176.999 176.094 0.052 0.000 1.073 386 V CA 0.369 62.686 62.300 0.028 0.000 1.098 386 V CB 1.526 33.353 31.823 0.006 0.000 1.000 386 V HN 0.443 nan 8.190 nan 0.000 0.484 387 A N 2.876 125.741 122.820 0.075 0.000 2.192 387 A HA 0.569 4.889 4.320 -0.000 0.000 0.208 387 A C 0.345 178.036 177.584 0.178 0.000 1.220 387 A CA 0.238 52.336 52.037 0.101 0.000 0.900 387 A CB 0.096 19.145 19.000 0.082 0.000 0.937 387 A HN 1.231 nan 8.150 nan 0.000 0.487 388 F N -0.011 119.934 119.950 -0.008 0.000 2.607 388 F HA 0.582 5.109 4.527 -0.000 0.000 0.322 388 F C -1.631 174.167 175.800 -0.004 0.000 1.176 388 F CA -1.041 56.952 58.000 -0.012 0.000 0.977 388 F CB 1.856 40.837 39.000 -0.030 0.000 1.242 388 F HN -0.176 nan 8.300 nan 0.000 0.465 389 V N 7.656 127.214 119.914 -0.594 0.000 2.444 389 V HA 0.494 4.614 4.120 -0.000 0.000 0.294 389 V C -0.495 175.194 176.094 -0.675 0.000 1.022 389 V CA -0.593 61.409 62.300 -0.495 0.000 0.850 389 V CB 1.709 33.434 31.823 -0.163 0.000 0.992 389 V HN 0.895 nan 8.190 nan 0.000 0.426 390 M N 5.174 124.427 119.600 -0.578 0.000 2.253 390 M HA 0.546 5.026 4.480 -0.000 0.000 0.314 390 M C -0.880 175.397 176.300 -0.039 0.000 1.019 390 M CA -0.467 54.658 55.300 -0.291 0.000 0.932 390 M CB 1.382 33.815 32.600 -0.277 0.000 1.606 390 M HN 0.613 nan 8.290 nan 0.000 0.430 391 K N 4.090 124.572 120.400 0.136 0.000 2.413 391 K HA 0.288 4.608 4.320 -0.000 0.000 0.257 391 K C -0.630 176.077 176.600 0.178 0.000 0.946 391 K CA -0.054 56.311 56.287 0.130 0.000 0.823 391 K CB 0.986 33.516 32.500 0.049 0.000 1.109 391 K HN 0.874 nan 8.250 nan 0.000 0.427 392 E N 2.309 122.577 120.200 0.113 0.000 2.539 392 E HA -0.273 4.077 4.350 -0.000 0.000 0.253 392 E C 0.491 177.161 176.600 0.117 0.000 1.145 392 E CA 0.757 57.222 56.400 0.108 0.000 0.738 392 E CB -1.351 28.412 29.700 0.105 0.000 1.308 392 E HN 1.174 nan 8.360 nan 0.000 0.409 393 G N -0.279 108.590 108.800 0.115 0.000 2.179 393 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.260 393 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.260 393 G C 0.194 175.185 174.900 0.153 0.000 0.977 393 G CA 0.707 45.897 45.100 0.150 0.000 0.641 393 G HN 0.248 nan 8.290 nan 0.000 0.533 394 K N 0.202 120.648 120.400 0.077 0.000 2.156 394 K HA 0.595 4.915 4.320 -0.000 0.000 0.271 394 K C -0.002 176.457 176.600 -0.235 0.000 0.995 394 K CA -0.558 55.680 56.287 -0.082 0.000 0.890 394 K CB 2.604 34.987 32.500 -0.195 0.000 1.073 394 K HN 0.263 nan 8.250 nan 0.000 0.454 395 V N 5.092 124.811 119.914 -0.325 0.000 2.406 395 V HA 0.171 4.291 4.120 -0.000 0.000 0.272 395 V C -0.563 175.308 176.094 -0.371 0.000 1.043 395 V CA 0.225 62.331 62.300 -0.323 0.000 0.915 395 V CB 0.355 32.037 31.823 -0.235 0.000 0.988 395 V HN 0.789 nan 8.190 nan 0.000 0.466 396 Y N 4.358 124.553 120.300 -0.175 0.000 2.535 396 Y HA 0.435 4.985 4.550 -0.000 0.000 0.266 396 Y C 1.231 177.084 175.900 -0.079 0.000 1.088 396 Y CA 0.114 58.156 58.100 -0.097 0.000 1.285 396 Y CB 0.638 39.050 38.460 -0.081 0.000 1.166 396 Y HN 0.466 nan 8.280 nan 0.000 0.525 397 K N 0.896 121.301 120.400 0.009 0.000 2.397 397 K HA 0.480 4.800 4.320 -0.000 0.000 0.253 397 K C -0.746 175.882 176.600 0.048 0.000 0.932 397 K CA -0.618 55.682 56.287 0.022 0.000 0.795 397 K CB 1.614 34.126 32.500 0.019 0.000 1.159 397 K HN -0.067 nan 8.250 nan 0.000 0.424 398 R N 0.000 120.550 120.500 0.083 0.000 2.786 398 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 398 R CA 0.000 56.173 56.100 0.123 0.000 0.921 398 R CB 0.000 30.366 30.300 0.109 0.000 0.687 398 R HN 0.000 nan 8.270 nan 0.000 0.535