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 3dug_1_E 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 KYGADLIXFc 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 0.000 175.932 176.300 -0.614 0.000 2.045 5 D CA 0.000 53.793 54.000 -0.346 0.000 0.868 5 D CB 0.000 40.703 40.800 -0.162 0.000 0.688 6 F N 0.812 120.767 119.950 0.009 0.000 2.561 6 F HA 0.477 5.005 4.527 0.002 0.000 0.313 6 F C -0.800 175.000 175.800 0.000 0.000 1.126 6 F CA -0.902 57.104 58.000 0.010 0.000 0.918 6 F CB 1.854 40.872 39.000 0.031 0.000 1.199 6 F HN 0.116 nan 8.300 nan 0.000 0.444 7 L N 5.535 126.859 121.223 0.169 0.000 2.294 7 L HA 0.561 4.902 4.340 0.002 0.000 0.283 7 L C -0.830 176.076 176.870 0.059 0.000 1.015 7 L CA -0.402 54.488 54.840 0.083 0.000 0.831 7 L CB 0.905 42.987 42.059 0.038 0.000 1.217 7 L HN 0.582 nan 8.230 nan 0.000 0.420 8 I N 5.833 126.416 120.570 0.023 0.000 2.297 8 I HA 0.198 4.369 4.170 0.002 0.000 0.291 8 I C 0.214 176.299 176.117 -0.054 0.000 1.033 8 I CA -0.585 60.687 61.300 -0.046 0.000 1.253 8 I CB 0.717 38.664 38.000 -0.088 0.000 1.396 8 I HN 0.305 nan 8.210 nan 0.000 0.476 9 K N 5.133 125.494 120.400 -0.064 0.000 2.273 9 K HA 0.332 4.653 4.320 0.002 0.000 0.287 9 K C -0.229 176.325 176.600 -0.076 0.000 1.089 9 K CA -0.050 56.206 56.287 -0.051 0.000 0.909 9 K CB 1.342 33.819 32.500 -0.038 0.000 1.123 9 K HN 0.597 nan 8.250 nan 0.000 0.473 10 S N 1.640 117.309 115.700 -0.052 0.000 2.648 10 S HA 0.275 4.746 4.470 0.002 0.000 0.305 10 S C 1.151 175.737 174.600 -0.022 0.000 1.094 10 S CA -0.691 57.478 58.200 -0.052 0.000 0.983 10 S CB 1.691 64.874 63.200 -0.029 0.000 1.101 10 S HN 0.621 nan 8.310 nan 0.000 0.514 11 K N 0.979 121.364 120.400 -0.025 0.000 2.057 11 K HA 0.153 4.474 4.320 0.002 0.000 0.207 11 K C 0.693 177.289 176.600 -0.007 0.000 1.049 11 K CA 1.289 57.565 56.287 -0.017 0.000 0.931 11 K CB -0.405 32.082 32.500 -0.023 0.000 0.714 11 K HN 0.814 nan 8.250 nan 0.000 0.440 12 G N -1.088 107.719 108.800 0.012 0.000 2.340 12 G HA2 0.227 4.188 3.960 0.002 0.000 0.298 12 G HA3 0.227 4.188 3.960 0.002 0.000 0.298 12 G C -2.081 172.858 174.900 0.065 0.000 1.498 12 G CA -0.619 44.494 45.100 0.021 0.000 0.847 12 G HN 0.216 nan 8.290 nan 0.000 0.594 13 Y N -0.035 120.243 120.300 -0.037 0.000 2.429 13 Y HA 0.811 5.362 4.550 0.002 0.000 0.342 13 Y C -0.412 175.463 175.900 -0.042 0.000 1.004 13 Y CA -1.992 56.086 58.100 -0.037 0.000 1.075 13 Y CB 1.938 40.379 38.460 -0.031 0.000 1.214 13 Y HN 0.623 nan 8.280 nan 0.000 0.455 14 L N 4.771 125.995 121.223 0.002 0.000 2.369 14 L HA 0.210 4.551 4.340 0.002 0.000 0.279 14 L C -0.120 176.747 176.870 -0.005 0.000 1.108 14 L CA 0.285 55.083 54.840 -0.070 0.000 0.852 14 L CB 0.035 42.070 42.059 -0.040 0.000 1.169 14 L HN 0.858 nan 8.230 nan 0.000 0.452 15 D N 4.713 125.033 120.400 -0.132 0.000 2.374 15 D HA -0.046 4.595 4.640 0.002 0.000 0.240 15 D C 1.250 177.530 176.300 -0.034 0.000 1.229 15 D CA -0.204 53.774 54.000 -0.036 0.000 0.895 15 D CB 0.813 41.554 40.800 -0.098 0.000 1.046 15 D HN 0.716 nan 8.370 nan 0.000 0.498 16 I N 4.233 124.797 120.570 -0.010 0.000 2.454 16 I HA -0.254 3.917 4.170 0.002 0.000 0.254 16 I C 2.000 178.108 176.117 -0.015 0.000 1.156 16 I CA 1.380 62.670 61.300 -0.017 0.000 1.433 16 I CB 0.055 38.050 38.000 -0.008 0.000 1.082 16 I HN 0.401 nan 8.210 nan 0.000 0.432 17 Q N -0.023 119.766 119.800 -0.019 0.000 1.969 17 Q HA -0.146 4.195 4.340 0.002 0.000 0.198 17 Q C 2.396 178.386 176.000 -0.016 0.000 0.978 17 Q CA 2.939 58.734 55.803 -0.014 0.000 0.830 17 Q CB -0.596 28.131 28.738 -0.019 0.000 0.896 17 Q HN 0.644 nan 8.270 nan 0.000 0.431 18 T N -4.055 110.482 114.554 -0.028 0.000 2.812 18 T HA 0.148 4.499 4.350 0.002 0.000 0.264 18 T C 1.526 176.204 174.700 -0.037 0.000 1.042 18 T CA 1.091 63.171 62.100 -0.033 0.000 1.140 18 T CB -0.208 68.634 68.868 -0.044 0.000 0.870 18 T HN 0.506 nan 8.240 nan 0.000 0.445 19 G N 1.869 110.639 108.800 -0.049 0.000 2.195 19 G HA2 -0.221 3.740 3.960 0.002 0.000 0.224 19 G HA3 -0.221 3.740 3.960 0.002 0.000 0.224 19 G C -0.078 174.777 174.900 -0.075 0.000 0.990 19 G CA 0.082 45.150 45.100 -0.052 0.000 0.639 19 G HN 1.020 nan 8.290 nan 0.000 0.514 20 E N 0.446 120.590 120.200 -0.093 0.000 2.366 20 E HA 0.537 4.888 4.350 0.002 0.000 0.266 20 E C -0.302 176.190 176.600 -0.180 0.000 1.051 20 E CA -0.768 55.562 56.400 -0.117 0.000 0.884 20 E CB 0.983 30.616 29.700 -0.111 0.000 1.006 20 E HN 0.210 nan 8.360 nan 0.000 0.417 21 I N 3.504 123.969 120.570 -0.175 0.000 2.276 21 I HA 0.188 4.359 4.170 0.002 0.000 0.290 21 I C -0.268 175.686 176.117 -0.272 0.000 1.109 21 I CA -0.175 60.990 61.300 -0.225 0.000 1.229 21 I CB 0.137 38.054 38.000 -0.139 0.000 1.452 21 I HN 0.474 nan 8.210 nan 0.000 0.497 22 I N 5.335 125.618 120.570 -0.479 0.000 2.496 22 I HA 0.117 4.288 4.170 0.002 0.000 0.285 22 I C 0.735 176.684 176.117 -0.280 0.000 1.080 22 I CA -0.223 60.826 61.300 -0.418 0.000 1.404 22 I CB 0.450 38.117 38.000 -0.556 0.000 1.403 22 I HN 0.472 nan 8.210 nan 0.000 0.539 23 K N 5.976 126.317 120.400 -0.098 0.000 2.264 23 K HA 0.714 5.035 4.320 0.002 0.000 0.277 23 K C -0.916 175.722 176.600 0.063 0.000 1.067 23 K CA -0.200 56.083 56.287 -0.006 0.000 0.900 23 K CB 0.759 33.248 32.500 -0.018 0.000 1.124 23 K HN 0.792 nan 8.250 nan 0.000 0.469 24 A N 3.673 126.579 122.820 0.144 0.000 2.599 24 A HA 0.446 4.766 4.320 0.002 0.000 0.290 24 A C -1.700 175.937 177.584 0.088 0.000 1.101 24 A CA -0.979 51.142 52.037 0.140 0.000 0.674 24 A CB 1.087 20.231 19.000 0.240 0.000 1.277 24 A HN 0.656 nan 8.150 nan 0.000 0.419 25 D N 0.286 120.710 120.400 0.040 0.000 2.253 25 D HA 0.611 5.252 4.640 0.002 0.000 0.249 25 D C -0.682 175.602 176.300 -0.027 0.000 1.049 25 D CA 0.139 54.142 54.000 0.006 0.000 0.929 25 D CB 1.250 42.052 40.800 0.004 0.000 1.176 25 D HN 0.394 nan 8.370 nan 0.000 0.437 26 L N 1.668 122.867 121.223 -0.040 0.000 2.349 26 L HA 0.364 4.705 4.340 0.002 0.000 0.278 26 L C -0.810 176.056 176.870 -0.007 0.000 0.996 26 L CA -1.088 53.716 54.840 -0.060 0.000 0.825 26 L CB 1.522 43.526 42.059 -0.092 0.000 1.243 26 L HN 0.087 nan 8.230 nan 0.000 0.412 27 L N 5.409 126.631 121.223 -0.002 0.000 2.275 27 L HA 0.537 4.878 4.340 0.002 0.000 0.288 27 L C -0.615 176.284 176.870 0.048 0.000 1.046 27 L CA 0.019 54.877 54.840 0.029 0.000 0.805 27 L CB 0.854 42.922 42.059 0.015 0.000 1.193 27 L HN 0.302 nan 8.230 nan 0.000 0.426 28 I N 5.985 126.614 120.570 0.098 0.000 2.378 28 I HA 0.512 4.683 4.170 0.002 0.000 0.291 28 I C -0.133 176.051 176.117 0.112 0.000 0.992 28 I CA -0.384 60.993 61.300 0.129 0.000 1.154 28 I CB 1.305 39.438 38.000 0.222 0.000 1.315 28 I HN 0.756 nan 8.210 nan 0.000 0.448 29 R N 3.643 124.191 120.500 0.080 0.000 2.604 29 R HA 0.517 4.857 4.340 0.002 0.000 0.281 29 R C -0.574 175.760 176.300 0.057 0.000 1.020 29 R CA -0.691 55.441 56.100 0.055 0.000 0.899 29 R CB 0.854 31.166 30.300 0.021 0.000 1.205 29 R HN 0.427 nan 8.270 nan 0.000 0.450 30 N N 1.357 120.089 118.700 0.053 0.000 2.716 30 N HA -0.203 4.538 4.740 0.002 0.000 0.250 30 N C 0.740 176.286 175.510 0.061 0.000 1.033 30 N CA 1.964 55.044 53.050 0.050 0.000 0.727 30 N CB -0.903 37.604 38.487 0.033 0.000 0.950 30 N HN 1.166 nan 8.380 nan 0.000 0.541 31 G N -2.170 106.680 108.800 0.083 0.000 2.148 31 G HA2 -0.375 3.586 3.960 0.002 0.000 0.254 31 G HA3 -0.375 3.586 3.960 0.002 0.000 0.254 31 G C 0.073 175.019 174.900 0.077 0.000 0.981 31 G CA 0.979 46.128 45.100 0.082 0.000 0.670 31 G HN 0.536 nan 8.290 nan 0.000 0.528 32 K N -0.814 119.632 120.400 0.077 0.000 2.350 32 K HA 0.761 5.082 4.320 0.002 0.000 0.241 32 K C 0.218 176.865 176.600 0.077 0.000 0.994 32 K CA -1.001 55.333 56.287 0.079 0.000 0.839 32 K CB 1.557 34.100 32.500 0.070 0.000 1.244 32 K HN 0.112 nan 8.250 nan 0.000 0.443 33 I N 2.490 123.105 120.570 0.076 0.000 2.347 33 I HA 0.082 4.253 4.170 0.002 0.000 0.294 33 I C 0.882 177.021 176.117 0.036 0.000 1.090 33 I CA -0.032 61.294 61.300 0.042 0.000 1.314 33 I CB 1.109 39.114 38.000 0.008 0.000 1.423 33 I HN 0.782 nan 8.210 nan 0.000 0.503 34 A N 6.064 128.901 122.820 0.030 0.000 1.843 34 A HA 0.085 4.406 4.320 0.002 0.000 0.213 34 A C 0.786 178.376 177.584 0.011 0.000 1.202 34 A CA 1.020 53.072 52.037 0.025 0.000 0.607 34 A CB 0.062 19.076 19.000 0.024 0.000 0.847 34 A HN 0.701 nan 8.150 nan 0.000 0.445 35 E N -1.438 118.760 120.200 -0.003 0.000 2.340 35 E HA 0.640 4.991 4.350 0.002 0.000 0.273 35 E C -1.736 174.841 176.600 -0.037 0.000 0.891 35 E CA -0.512 55.881 56.400 -0.012 0.000 0.757 35 E CB 2.198 31.896 29.700 -0.003 0.000 1.231 35 E HN 0.301 nan 8.360 nan 0.000 0.439 36 I N 1.602 122.148 120.570 -0.040 0.000 2.447 36 I HA 0.626 4.797 4.170 0.002 0.000 0.287 36 I C 0.410 176.529 176.117 0.003 0.000 1.023 36 I CA -0.232 61.033 61.300 -0.057 0.000 1.083 36 I CB 1.670 39.609 38.000 -0.103 0.000 1.245 36 I HN 0.808 nan 8.210 nan 0.000 0.434 37 G N 5.626 114.439 108.800 0.021 0.000 2.247 37 G HA2 -0.043 3.918 3.960 0.002 0.000 0.229 37 G HA3 -0.043 3.918 3.960 0.002 0.000 0.229 37 G C -1.172 173.743 174.900 0.026 0.000 1.345 37 G CA -0.868 44.255 45.100 0.040 0.000 1.100 37 G HN 0.423 nan 8.290 nan 0.000 0.473 38 K N 0.742 121.154 120.400 0.020 0.000 2.273 38 K HA 0.497 4.818 4.320 0.002 0.000 0.287 38 K C -0.519 176.086 176.600 0.008 0.000 1.089 38 K CA -0.081 56.213 56.287 0.012 0.000 0.909 38 K CB 0.341 32.847 32.500 0.010 0.000 1.123 38 K HN 0.323 nan 8.250 nan 0.000 0.473 39 I N 2.040 122.613 120.570 0.006 0.000 2.460 39 I HA 0.083 4.254 4.170 0.002 0.000 0.298 39 I C 0.393 176.511 176.117 0.002 0.000 0.989 39 I CA -0.960 60.342 61.300 0.003 0.000 1.173 39 I CB 1.219 39.220 38.000 0.002 0.000 1.338 39 I HN 0.397 nan 8.210 nan 0.000 0.456 40 N N 3.013 121.713 118.700 0.001 0.000 2.381 40 N HA -0.114 4.627 4.740 0.002 0.000 0.288 40 N C 0.202 175.710 175.510 -0.003 0.000 1.346 40 N CA 0.326 53.375 53.050 -0.001 0.000 0.970 40 N CB 0.197 38.684 38.487 -0.002 0.000 1.351 40 N HN 0.693 nan 8.380 nan 0.000 0.488 41 T N 2.792 117.344 114.554 -0.003 0.000 3.121 41 T HA 0.025 4.376 4.350 0.002 0.000 0.256 41 T C 0.944 175.639 174.700 -0.009 0.000 0.942 41 T CA 0.257 62.354 62.100 -0.005 0.000 1.158 41 T CB -0.191 68.675 68.868 -0.003 0.000 0.963 41 T HN 0.595 nan 8.240 nan 0.000 0.660 42 K N 2.719 123.111 120.400 -0.012 0.000 2.183 42 K HA 0.170 4.491 4.320 0.002 0.000 0.218 42 K C 1.274 177.861 176.600 -0.022 0.000 1.025 42 K CA 0.446 56.724 56.287 -0.015 0.000 0.944 42 K CB 0.232 32.723 32.500 -0.015 0.000 0.936 42 K HN 0.427 nan 8.250 nan 0.000 0.460 43 D N -0.735 119.647 120.400 -0.031 0.000 2.805 43 D HA 0.225 4.866 4.640 0.002 0.000 0.271 43 D C 0.066 176.332 176.300 -0.058 0.000 1.166 43 D CA 0.775 54.750 54.000 -0.041 0.000 1.004 43 D CB 0.548 41.321 40.800 -0.045 0.000 1.136 43 D HN 0.304 nan 8.370 nan 0.000 0.444 44 A N -0.739 122.032 122.820 -0.082 0.000 3.509 44 A HA 0.651 4.972 4.320 0.002 0.000 0.188 44 A C 0.061 177.581 177.584 -0.107 0.000 1.116 44 A CA -0.060 51.906 52.037 -0.117 0.000 0.859 44 A CB 0.014 18.897 19.000 -0.196 0.000 1.471 44 A HN 0.196 nan 8.150 nan 0.000 0.606 45 T N -1.997 112.463 114.554 -0.157 0.000 2.788 45 T HA 0.565 4.916 4.350 0.002 0.000 0.280 45 T C -0.343 174.375 174.700 0.031 0.000 0.984 45 T CA -0.450 61.615 62.100 -0.058 0.000 0.972 45 T CB 0.851 69.693 68.868 -0.043 0.000 1.039 45 T HN 0.701 nan 8.240 nan 0.000 0.530 46 V N 1.093 121.050 119.914 0.073 0.000 2.487 46 V HA 0.391 4.512 4.120 0.002 0.000 0.298 46 V C -0.187 175.964 176.094 0.094 0.000 1.028 46 V CA -0.905 61.443 62.300 0.080 0.000 0.860 46 V CB 1.420 33.262 31.823 0.032 0.000 0.991 46 V HN 0.794 nan 8.190 nan 0.000 0.427 47 I N 3.740 124.361 120.570 0.085 0.000 2.281 47 I HA 0.245 4.416 4.170 0.002 0.000 0.293 47 I C 0.580 176.653 176.117 -0.074 0.000 1.085 47 I CA 0.302 61.598 61.300 -0.006 0.000 1.257 47 I CB 1.223 39.172 38.000 -0.086 0.000 1.430 47 I HN 0.554 nan 8.210 nan 0.000 0.489 48 S N 7.842 123.508 115.700 -0.057 0.000 2.415 48 S HA 0.517 4.988 4.470 0.002 0.000 0.313 48 S C -0.328 174.217 174.600 -0.092 0.000 1.067 48 S CA -0.371 57.791 58.200 -0.063 0.000 1.099 48 S CB -0.004 63.178 63.200 -0.031 0.000 0.991 48 S HN 0.557 nan 8.310 nan 0.000 0.491 49 I N 7.752 128.242 120.570 -0.133 0.000 2.854 49 I HA 0.365 4.536 4.170 0.002 0.000 0.280 49 I C -2.393 173.655 176.117 -0.114 0.000 1.482 49 I CA -1.678 59.540 61.300 -0.136 0.000 0.884 49 I CB 1.951 39.830 38.000 -0.203 0.000 1.600 49 I HN 0.409 nan 8.210 nan 0.000 0.585 50 P HA 0.306 nan 4.420 nan 0.000 0.258 50 P C -0.164 177.113 177.300 -0.039 0.000 1.416 50 P CA 0.199 63.267 63.100 -0.053 0.000 0.927 50 P CB 0.038 31.715 31.700 -0.038 0.000 1.444 51 D N -0.699 119.677 120.400 -0.039 0.000 2.369 51 D HA 0.119 4.760 4.640 0.002 0.000 0.211 51 D C 0.313 176.597 176.300 -0.026 0.000 1.077 51 D CA 0.278 54.262 54.000 -0.027 0.000 0.842 51 D CB 0.191 40.980 40.800 -0.019 0.000 0.947 51 D HN 0.171 nan 8.370 nan 0.000 0.509 52 L N 1.254 122.455 121.223 -0.037 0.000 2.313 52 L HA 0.451 4.792 4.340 0.002 0.000 0.283 52 L C -0.477 176.380 176.870 -0.022 0.000 1.013 52 L CA -1.049 53.774 54.840 -0.029 0.000 0.816 52 L CB 1.752 43.786 42.059 -0.042 0.000 1.236 52 L HN -0.181 nan 8.230 nan 0.000 0.419 53 I N 3.974 124.536 120.570 -0.012 0.000 2.416 53 I HA 0.128 4.299 4.170 0.002 0.000 0.288 53 I C -0.214 175.913 176.117 0.016 0.000 1.051 53 I CA 0.022 61.319 61.300 -0.005 0.000 1.375 53 I CB 0.899 38.884 38.000 -0.025 0.000 1.407 53 I HN 0.289 nan 8.210 nan 0.000 0.516 54 L N 8.036 129.290 121.223 0.052 0.000 2.264 54 L HA 0.531 4.872 4.340 0.002 0.000 0.289 54 L C -0.050 176.871 176.870 0.085 0.000 1.044 54 L CA -0.114 54.775 54.840 0.083 0.000 0.807 54 L CB 0.779 42.897 42.059 0.098 0.000 1.192 54 L HN 0.449 nan 8.230 nan 0.000 0.425 55 I N 1.390 121.985 120.570 0.042 0.000 2.863 55 I HA 0.763 4.934 4.170 0.002 0.000 0.311 55 I C -2.493 173.630 176.117 0.010 0.000 1.026 55 I CA -2.650 58.654 61.300 0.007 0.000 1.077 55 I CB 1.670 39.628 38.000 -0.070 0.000 1.262 55 I HN 0.330 nan 8.210 nan 0.000 0.461 56 P HA 0.171 nan 4.420 nan 0.000 0.272 56 P C -0.027 177.255 177.300 -0.030 0.000 1.223 56 P CA -0.087 63.017 63.100 0.007 0.000 0.784 56 P CB 0.464 32.178 31.700 0.023 0.000 0.923 57 G N 2.461 111.254 108.800 -0.013 0.000 2.265 57 G HA2 0.116 4.077 3.960 0.002 0.000 0.240 57 G HA3 0.116 4.077 3.960 0.002 0.000 0.240 57 G C -0.100 174.754 174.900 -0.077 0.000 1.270 57 G CA -0.321 44.751 45.100 -0.046 0.000 0.901 57 G HN 0.394 nan 8.290 nan 0.000 0.507 58 L N 1.574 122.665 121.223 -0.220 0.000 2.453 58 L HA 0.437 4.778 4.340 0.002 0.000 0.261 58 L C 0.783 177.645 176.870 -0.013 0.000 1.179 58 L CA -0.025 54.620 54.840 -0.326 0.000 0.813 58 L CB 0.871 42.358 42.059 -0.953 0.000 1.110 58 L HN 0.370 nan 8.230 nan 0.000 0.466 59 M N 1.665 121.396 119.600 0.218 0.000 2.457 59 M HA 0.343 4.824 4.480 0.002 0.000 0.300 59 M C -1.347 175.384 176.300 0.718 0.000 1.141 59 M CA -0.592 55.005 55.300 0.495 0.000 0.901 59 M CB 2.438 35.223 32.600 0.309 0.000 1.687 59 M HN 0.392 nan 8.290 nan 0.000 0.449 60 D N 0.799 121.598 120.400 0.665 0.000 2.391 60 D HA 0.312 4.953 4.640 0.002 0.000 0.245 60 D C 0.231 176.804 176.300 0.455 0.000 1.069 60 D CA -0.036 54.259 54.000 0.492 0.000 0.831 60 D CB 1.785 42.677 40.800 0.154 0.000 1.204 60 D HN 0.702 nan 8.370 nan 0.000 0.503 61 S N 2.386 118.327 115.700 0.401 0.000 2.605 61 S HA 0.041 4.512 4.470 0.002 0.000 0.217 61 S C 0.387 175.105 174.600 0.196 0.000 0.958 61 S CA -0.013 58.451 58.200 0.439 0.000 0.919 61 S CB -0.148 63.284 63.200 0.388 0.000 0.780 61 S HN 0.587 nan 8.310 nan 0.000 0.507 62 H N 0.410 119.470 119.070 -0.016 0.000 2.941 62 H HA 0.511 5.068 4.556 0.002 0.000 0.291 62 H C -0.974 174.239 175.328 -0.191 0.000 1.361 62 H CA -0.592 55.374 56.048 -0.135 0.000 1.606 62 H CB 1.098 30.771 29.762 -0.149 0.000 1.848 62 H HN 0.273 nan 8.280 nan 0.000 0.601 63 V N 0.725 120.502 119.914 -0.230 0.000 3.074 63 V HA 0.566 4.687 4.120 0.002 0.000 0.314 63 V C -0.474 175.353 176.094 -0.444 0.000 1.117 63 V CA -0.809 61.373 62.300 -0.197 0.000 1.014 63 V CB 2.513 34.287 31.823 -0.083 0.000 1.057 63 V HN 0.715 nan 8.190 nan 0.000 0.438 64 H N 2.251 121.343 119.070 0.037 0.000 2.380 64 H HA 0.487 5.044 4.556 0.002 0.000 0.231 64 H C 0.679 176.041 175.328 0.057 0.000 1.415 64 H CA -0.234 55.820 56.048 0.010 0.000 1.433 64 H CB 1.423 31.175 29.762 -0.016 0.000 1.544 64 H HN 0.636 nan 8.280 nan 0.000 0.503 65 I N 0.585 121.142 120.570 -0.023 0.000 2.202 65 I HA -0.152 4.019 4.170 0.002 0.000 0.242 65 I C 1.228 177.244 176.117 -0.168 0.000 1.091 65 I CA 1.074 62.198 61.300 -0.293 0.000 1.368 65 I CB 0.463 38.308 38.000 -0.257 0.000 1.058 65 I HN 0.158 nan 8.210 nan 0.000 0.410 66 V N 1.413 121.291 119.914 -0.059 0.000 2.461 66 V HA 0.712 4.833 4.120 0.002 0.000 0.275 66 V C -0.063 176.032 176.094 0.001 0.000 1.047 66 V CA 0.231 62.521 62.300 -0.017 0.000 0.955 66 V CB 0.339 32.151 31.823 -0.019 0.000 0.988 66 V HN 0.365 nan 8.190 nan 0.000 0.471 67 G N 4.329 113.135 108.800 0.011 0.000 2.376 67 G HA2 0.091 4.052 3.960 0.002 0.000 0.302 67 G HA3 0.091 4.052 3.960 0.002 0.000 0.302 67 G C -1.395 173.462 174.900 -0.071 0.000 1.586 67 G CA -0.889 44.191 45.100 -0.032 0.000 0.907 67 G HN 0.938 nan 8.290 nan 0.000 0.655 68 N N 0.627 119.268 118.700 -0.098 0.000 2.431 68 N HA 0.222 4.963 4.740 0.002 0.000 0.265 68 N C 0.260 175.461 175.510 -0.515 0.000 1.184 68 N CA -0.250 52.695 53.050 -0.175 0.000 0.943 68 N CB 1.113 39.584 38.487 -0.027 0.000 1.080 68 N HN 0.429 nan 8.380 nan 0.000 0.477 69 D N 0.671 120.273 120.400 -1.331 0.000 2.349 69 D HA 0.041 4.682 4.640 0.002 0.000 0.214 69 D C -0.211 175.623 176.300 -0.777 0.000 1.063 69 D CA 0.296 53.527 54.000 -1.281 0.000 0.847 69 D CB 0.262 39.927 40.800 -1.892 0.000 0.933 69 D HN 0.324 nan 8.370 nan 0.000 0.513 70 S N 1.524 117.050 115.700 -0.291 0.000 2.549 70 S HA 0.145 4.616 4.470 0.002 0.000 0.283 70 S C 0.621 175.227 174.600 0.010 0.000 1.320 70 S CA -0.058 58.225 58.200 0.138 0.000 1.058 70 S CB 1.268 64.684 63.200 0.359 0.000 0.882 70 S HN -0.019 nan 8.310 nan 0.000 0.498 71 K N 1.109 121.527 120.400 0.030 0.000 2.316 71 K HA 0.817 5.138 4.320 0.002 0.000 0.234 71 K C 0.603 177.217 176.600 0.023 0.000 1.054 71 K CA -0.355 55.934 56.287 0.004 0.000 0.879 71 K CB 1.031 33.527 32.500 -0.007 0.000 1.252 71 K HN 0.906 nan 8.250 nan 0.000 0.471 72 G N 0.640 109.445 108.800 0.008 0.000 2.757 72 G HA2 -0.233 3.728 3.960 0.002 0.000 0.638 72 G HA3 -0.233 3.728 3.960 0.002 0.000 0.638 72 G C 0.380 175.285 174.900 0.008 0.000 1.344 72 G CA 0.091 45.198 45.100 0.011 0.000 0.855 72 G HN 0.545 nan 8.290 nan 0.000 0.537 73 E N 0.515 120.719 120.200 0.007 0.000 2.150 73 E HA -0.040 4.311 4.350 0.002 0.000 0.193 73 E C 2.286 178.891 176.600 0.008 0.000 0.985 73 E CA 1.585 57.987 56.400 0.004 0.000 0.814 73 E CB -0.104 29.597 29.700 0.003 0.000 0.752 73 E HN 0.813 nan 8.360 nan 0.000 0.466 74 E N 0.823 121.033 120.200 0.017 0.000 2.333 74 E HA -0.132 4.219 4.350 0.002 0.000 0.198 74 E C 1.590 178.207 176.600 0.027 0.000 1.007 74 E CA 1.344 57.757 56.400 0.022 0.000 0.845 74 E CB -0.046 29.671 29.700 0.028 0.000 0.766 74 E HN 0.159 nan 8.360 nan 0.000 0.507 75 S N -0.576 115.142 115.700 0.029 0.000 2.554 75 S HA 0.146 4.617 4.470 0.002 0.000 0.226 75 S C 1.493 176.101 174.600 0.014 0.000 0.980 75 S CA -0.456 57.766 58.200 0.037 0.000 0.939 75 S CB 0.013 63.246 63.200 0.055 0.000 0.832 75 S HN 0.171 nan 8.310 nan 0.000 0.486 76 I N 2.170 122.741 120.570 0.001 0.000 2.394 76 I HA 0.188 4.359 4.170 0.002 0.000 0.251 76 I C 1.978 178.080 176.117 -0.025 0.000 1.136 76 I CA 1.151 62.442 61.300 -0.016 0.000 1.425 76 I CB -0.206 37.783 38.000 -0.018 0.000 1.079 76 I HN 0.463 nan 8.210 nan 0.000 0.425 77 A N -0.677 122.135 122.820 -0.014 0.000 2.574 77 A HA 0.241 4.562 4.320 0.002 0.000 0.283 77 A C 0.154 177.734 177.584 -0.007 0.000 1.270 77 A CA -0.426 51.600 52.037 -0.019 0.000 0.945 77 A CB -0.596 18.397 19.000 -0.012 0.000 1.127 77 A HN 0.196 nan 8.150 nan 0.000 0.522 78 D N 1.781 122.182 120.400 0.003 0.000 2.443 78 D HA 0.214 4.855 4.640 0.002 0.000 0.239 78 D C 1.075 177.383 176.300 0.013 0.000 1.136 78 D CA 0.684 54.697 54.000 0.023 0.000 0.879 78 D CB 1.090 41.917 40.800 0.045 0.000 1.195 78 D HN 0.440 nan 8.370 nan 0.000 0.443 79 S N 0.454 116.177 115.700 0.038 0.000 2.634 79 S HA 0.106 4.577 4.470 0.002 0.000 0.261 79 S C 1.372 175.984 174.600 0.021 0.000 1.271 79 S CA 0.052 58.278 58.200 0.043 0.000 0.985 79 S CB 1.023 64.294 63.200 0.119 0.000 0.968 79 S HN 0.385 nan 8.310 nan 0.000 0.568 80 S N -0.182 115.487 115.700 -0.050 0.000 2.515 80 S HA -0.088 4.383 4.470 0.002 0.000 0.231 80 S C 1.421 175.926 174.600 -0.157 0.000 0.987 80 S CA 0.522 58.643 58.200 -0.131 0.000 0.936 80 S CB -0.901 62.173 63.200 -0.211 0.000 0.766 80 S HN 0.822 nan 8.310 nan 0.000 0.528 81 H N 0.200 119.274 119.070 0.006 0.000 2.495 81 H HA 0.127 4.684 4.556 0.002 0.000 0.287 81 H C 1.926 177.271 175.328 0.027 0.000 1.033 81 H CA 1.455 57.508 56.048 0.010 0.000 1.307 81 H CB -0.239 29.522 29.762 -0.001 0.000 1.401 81 H HN 0.443 nan 8.280 nan 0.000 0.555 82 M N 0.789 120.476 119.600 0.144 0.000 2.108 82 M HA -0.050 4.431 4.480 0.002 0.000 0.261 82 M C 2.404 178.844 176.300 0.234 0.000 1.066 82 M CA 1.558 56.952 55.300 0.155 0.000 1.107 82 M CB -0.747 31.953 32.600 0.167 0.000 1.356 82 M HN 0.186 nan 8.290 nan 0.000 0.406 83 G N -1.840 107.057 108.800 0.163 0.000 2.432 83 G HA2 -0.175 3.786 3.960 0.002 0.000 0.219 83 G HA3 -0.175 3.786 3.960 0.002 0.000 0.219 83 G C 1.409 176.386 174.900 0.128 0.000 1.135 83 G CA 1.378 46.566 45.100 0.147 0.000 0.767 83 G HN 0.513 nan 8.290 nan 0.000 0.550 84 T N 0.661 115.263 114.554 0.080 0.000 2.857 84 T HA -0.044 4.307 4.350 0.002 0.000 0.266 84 T C 2.583 177.319 174.700 0.060 0.000 1.048 84 T CA 0.946 63.081 62.100 0.058 0.000 1.139 84 T CB -0.128 68.774 68.868 0.056 0.000 0.874 84 T HN 0.068 nan 8.240 nan 0.000 0.455 85 V N 0.029 119.975 119.914 0.053 0.000 2.255 85 V HA -0.201 3.920 4.120 0.002 0.000 0.247 85 V C 2.077 178.142 176.094 -0.049 0.000 1.051 85 V CA 1.556 63.834 62.300 -0.036 0.000 1.018 85 V CB -0.758 30.995 31.823 -0.115 0.000 0.641 85 V HN 0.597 nan 8.190 nan 0.000 0.445 86 W N 0.538 121.825 121.300 -0.022 0.000 2.350 86 W HA -0.072 4.589 4.660 0.002 0.000 0.289 86 W C 2.489 178.964 176.519 -0.073 0.000 1.215 86 W CA 1.166 58.490 57.345 -0.035 0.000 1.236 86 W CB -0.701 28.743 29.460 -0.026 0.000 1.130 86 W HN 0.320 nan 8.180 nan 0.000 0.541 87 G N -0.190 108.702 108.800 0.154 0.000 2.422 87 G HA2 -0.258 3.703 3.960 0.002 0.000 0.218 87 G HA3 -0.258 3.703 3.960 0.002 0.000 0.218 87 G C 1.384 176.276 174.900 -0.013 0.000 1.146 87 G CA 1.507 46.621 45.100 0.024 0.000 0.769 87 G HN 0.157 nan 8.290 nan 0.000 0.547 88 V N 0.494 120.405 119.914 -0.004 0.000 2.307 88 V HA -0.162 3.959 4.120 0.002 0.000 0.245 88 V C 3.007 179.084 176.094 -0.028 0.000 1.045 88 V CA 1.448 63.733 62.300 -0.026 0.000 1.024 88 V CB -0.504 31.300 31.823 -0.032 0.000 0.651 88 V HN 0.244 nan 8.190 nan 0.000 0.449 89 V N 0.908 120.810 119.914 -0.021 0.000 2.255 89 V HA -0.270 3.851 4.120 0.002 0.000 0.247 89 V C 2.287 178.398 176.094 0.028 0.000 1.051 89 V CA 2.342 64.642 62.300 -0.000 0.000 1.018 89 V CB -0.862 30.953 31.823 -0.013 0.000 0.641 89 V HN 0.579 nan 8.190 nan 0.000 0.445 90 N N 0.159 118.870 118.700 0.019 0.000 2.396 90 N HA -0.032 4.709 4.740 0.002 0.000 0.180 90 N C 1.781 177.202 175.510 -0.150 0.000 1.028 90 N CA 1.359 54.347 53.050 -0.102 0.000 0.893 90 N CB -0.334 37.918 38.487 -0.391 0.000 0.967 90 N HN 0.512 nan 8.380 nan 0.000 0.440 91 A N 1.101 123.853 122.820 -0.114 0.000 1.898 91 A HA -0.150 4.171 4.320 0.002 0.000 0.216 91 A C 2.189 179.733 177.584 -0.066 0.000 1.181 91 A CA 1.489 53.469 52.037 -0.096 0.000 0.620 91 A CB -0.478 18.472 19.000 -0.082 0.000 0.819 91 A HN 0.388 nan 8.150 nan 0.000 0.442 92 E N 0.153 120.325 120.200 -0.048 0.000 2.051 92 E HA -0.211 4.140 4.350 0.002 0.000 0.192 92 E C 1.913 178.511 176.600 -0.003 0.000 0.991 92 E CA 1.542 57.921 56.400 -0.036 0.000 0.799 92 E CB -0.158 29.533 29.700 -0.015 0.000 0.748 92 E HN 0.568 nan 8.360 nan 0.000 0.449 93 K N -0.418 119.997 120.400 0.026 0.000 2.152 93 K HA -0.122 4.199 4.320 0.002 0.000 0.206 93 K C 2.155 178.806 176.600 0.086 0.000 1.048 93 K CA 1.704 58.032 56.287 0.068 0.000 0.933 93 K CB -0.083 32.478 32.500 0.101 0.000 0.721 93 K HN 0.191 nan 8.250 nan 0.000 0.447 94 T N 1.462 116.050 114.554 0.056 0.000 2.812 94 T HA -0.084 4.267 4.350 0.002 0.000 0.264 94 T C 1.687 176.473 174.700 0.143 0.000 1.042 94 T CA 0.726 62.877 62.100 0.084 0.000 1.140 94 T CB -0.099 68.780 68.868 0.018 0.000 0.870 94 T HN 0.086 nan 8.240 nan 0.000 0.445 95 L N 0.984 122.234 121.223 0.044 0.000 2.056 95 L HA 0.089 4.430 4.340 0.002 0.000 0.207 95 L C 2.043 178.923 176.870 0.017 0.000 1.078 95 L CA 1.637 56.471 54.840 -0.010 0.000 0.749 95 L CB -0.630 41.321 42.059 -0.181 0.000 0.901 95 L HN 0.117 nan 8.230 nan 0.000 0.433 96 M N -0.554 119.064 119.600 0.030 0.000 2.460 96 M HA -0.009 4.472 4.480 0.002 0.000 0.263 96 M C 1.996 178.353 176.300 0.096 0.000 1.071 96 M CA 1.228 56.559 55.300 0.052 0.000 1.096 96 M CB -1.569 31.065 32.600 0.056 0.000 1.408 96 M HN 0.454 nan 8.290 nan 0.000 0.463 97 A N -0.770 122.149 122.820 0.164 0.000 2.251 97 A HA 0.455 4.776 4.320 0.002 0.000 0.209 97 A C 1.631 179.361 177.584 0.242 0.000 1.187 97 A CA 0.799 52.986 52.037 0.249 0.000 0.823 97 A CB -0.523 18.690 19.000 0.355 0.000 0.846 97 A HN 0.601 nan 8.150 nan 0.000 0.486 98 G N -1.904 106.973 108.800 0.128 0.000 2.141 98 G HA2 -0.224 3.737 3.960 0.002 0.000 0.231 98 G HA3 -0.224 3.737 3.960 0.002 0.000 0.231 98 G C -0.143 174.663 174.900 -0.157 0.000 0.984 98 G CA -0.047 45.025 45.100 -0.046 0.000 0.660 98 G HN 0.333 nan 8.290 nan 0.000 0.525 99 F N 1.715 121.695 119.950 0.050 0.000 2.361 99 F HA 0.500 5.028 4.527 0.002 0.000 0.364 99 F C 1.647 177.468 175.800 0.035 0.000 1.120 99 F CA 0.310 58.354 58.000 0.073 0.000 1.102 99 F CB 1.809 40.877 39.000 0.115 0.000 1.183 99 F HN 0.099 nan 8.300 nan 0.000 0.476 100 T N -2.349 112.297 114.554 0.153 0.000 3.014 100 T HA 0.161 4.512 4.350 0.002 0.000 0.250 100 T C 0.507 175.273 174.700 0.111 0.000 1.060 100 T CA 0.116 62.266 62.100 0.084 0.000 1.040 100 T CB 0.132 69.027 68.868 0.045 0.000 0.971 100 T HN 0.389 nan 8.240 nan 0.000 0.497 101 T N 2.484 117.153 114.554 0.192 0.000 2.937 101 T HA 0.646 4.997 4.350 0.002 0.000 0.297 101 T C -0.774 174.100 174.700 0.291 0.000 0.991 101 T CA -0.693 61.532 62.100 0.208 0.000 0.990 101 T CB 1.944 70.972 68.868 0.267 0.000 0.991 101 T HN 0.430 nan 8.240 nan 0.000 0.440 102 V N 1.182 121.165 119.914 0.115 0.000 3.001 102 V HA 0.761 4.882 4.120 0.002 0.000 0.314 102 V C -0.534 175.418 176.094 -0.236 0.000 1.099 102 V CA -1.514 60.825 62.300 0.065 0.000 0.989 102 V CB 2.214 34.068 31.823 0.051 0.000 1.040 102 V HN 0.801 nan 8.190 nan 0.000 0.434 103 R N 2.202 122.535 120.500 -0.278 0.000 2.239 103 R HA 0.419 4.760 4.340 0.002 0.000 0.332 103 R C -0.372 175.767 176.300 -0.268 0.000 0.988 103 R CA -0.281 55.573 56.100 -0.410 0.000 0.859 103 R CB 0.473 30.488 30.300 -0.474 0.000 1.148 103 R HN 0.968 nan 8.270 nan 0.000 0.482 104 N N 1.949 120.500 118.700 -0.249 0.000 2.470 104 N HA 0.035 4.776 4.740 0.002 0.000 0.268 104 N C 0.032 175.370 175.510 -0.286 0.000 1.136 104 N CA -0.036 52.860 53.050 -0.257 0.000 0.961 104 N CB 1.438 39.822 38.487 -0.172 0.000 1.067 104 N HN 0.298 nan 8.380 nan 0.000 0.468 105 V N 1.897 121.548 119.914 -0.437 0.000 3.346 105 V HA 0.516 4.637 4.120 0.002 0.000 0.309 105 V C 0.085 176.064 176.094 -0.191 0.000 1.457 105 V CA 0.347 62.408 62.300 -0.398 0.000 1.069 105 V CB -0.096 31.332 31.823 -0.659 0.000 0.944 105 V HN 0.816 nan 8.190 nan 0.000 0.449 106 G N 0.364 109.123 108.800 -0.069 0.000 1.984 106 G HA2 0.645 4.606 3.960 0.002 0.000 0.313 106 G HA3 0.645 4.606 3.960 0.002 0.000 0.313 106 G C -0.996 173.968 174.900 0.107 0.000 1.632 106 G CA 0.363 45.520 45.100 0.096 0.000 0.963 106 G HN 0.699 nan 8.290 nan 0.000 0.595 107 A N 0.770 123.584 122.820 -0.011 0.000 2.594 107 A HA 1.051 5.372 4.320 0.002 0.000 0.295 107 A C -0.020 177.486 177.584 -0.129 0.000 1.071 107 A CA -0.002 52.006 52.037 -0.049 0.000 0.685 107 A CB 1.458 20.433 19.000 -0.042 0.000 1.285 107 A HN 2.382 nan 8.150 nan 0.000 0.405 108 A N 0.879 123.616 122.820 -0.138 0.000 2.279 108 A HA 0.661 4.982 4.320 0.002 0.000 0.303 108 A C 0.578 178.024 177.584 -0.230 0.000 1.108 108 A CA -0.020 51.901 52.037 -0.193 0.000 0.830 108 A CB -0.046 18.869 19.000 -0.142 0.000 1.106 108 A HN 1.531 nan 8.150 nan 0.000 0.493 109 N N -0.542 117.973 118.700 -0.308 0.000 2.753 109 N HA -0.262 4.479 4.740 0.002 0.000 0.251 109 N C -0.577 174.869 175.510 -0.107 0.000 1.097 109 N CA 1.665 54.584 53.050 -0.218 0.000 0.786 109 N CB -1.898 36.505 38.487 -0.142 0.000 1.137 109 N HN 0.971 nan 8.380 nan 0.000 0.566 110 Y N -3.256 117.006 120.300 -0.064 0.000 4.409 110 Y HA -0.317 4.234 4.550 0.001 0.000 0.228 110 Y C 1.601 177.474 175.900 -0.044 0.000 1.108 110 Y CA 0.832 58.906 58.100 -0.044 0.000 1.955 110 Y CB -2.133 36.301 38.460 -0.044 0.000 1.615 110 Y HN 0.421 nan 8.280 nan 0.000 0.665 111 A N 0.429 123.254 122.820 0.009 0.000 2.015 111 A HA -0.199 4.122 4.320 0.002 0.000 0.219 111 A C 2.074 179.663 177.584 0.007 0.000 1.163 111 A CA 1.653 53.688 52.037 -0.002 0.000 0.646 111 A CB -0.357 18.614 19.000 -0.047 0.000 0.806 111 A HN 0.618 nan 8.150 nan 0.000 0.448 112 D N 0.546 120.947 120.400 0.001 0.000 2.144 112 D HA -0.156 4.485 4.640 0.002 0.000 0.200 112 D C 1.863 178.173 176.300 0.017 0.000 0.978 112 D CA 1.754 55.751 54.000 -0.005 0.000 0.833 112 D CB -1.255 39.530 40.800 -0.024 0.000 0.961 112 D HN 0.575 nan 8.370 nan 0.000 0.470 113 V N -0.670 119.282 119.914 0.064 0.000 2.548 113 V HA -0.117 4.004 4.120 0.002 0.000 0.249 113 V C 2.159 178.277 176.094 0.040 0.000 1.055 113 V CA 1.814 64.152 62.300 0.063 0.000 1.065 113 V CB -0.543 31.343 31.823 0.106 0.000 0.681 113 V HN 0.098 nan 8.190 nan 0.000 0.462 114 S N 0.481 116.207 115.700 0.043 0.000 2.368 114 S HA -0.082 4.389 4.470 0.002 0.000 0.224 114 S C 1.943 176.552 174.600 0.016 0.000 1.029 114 S CA 1.608 59.827 58.200 0.031 0.000 0.988 114 S CB -0.182 63.040 63.200 0.036 0.000 0.838 114 S HN 0.530 nan 8.310 nan 0.000 0.462 115 V N 2.169 122.088 119.914 0.007 0.000 2.358 115 V HA -0.143 3.978 4.120 0.002 0.000 0.246 115 V C 2.537 178.623 176.094 -0.014 0.000 1.047 115 V CA 1.734 64.030 62.300 -0.007 0.000 1.035 115 V CB -0.638 31.173 31.823 -0.020 0.000 0.658 115 V HN 0.400 nan 8.190 nan 0.000 0.452 116 R N 0.213 120.705 120.500 -0.014 0.000 2.083 116 R HA -0.220 4.121 4.340 0.002 0.000 0.237 116 R C 1.990 178.285 176.300 -0.008 0.000 1.137 116 R CA 2.346 58.435 56.100 -0.018 0.000 0.951 116 R CB -0.428 29.861 30.300 -0.020 0.000 0.851 116 R HN 0.487 nan 8.270 nan 0.000 0.434 117 D N 0.192 120.593 120.400 0.002 0.000 2.144 117 D HA -0.081 4.560 4.640 0.002 0.000 0.200 117 D C 1.751 178.055 176.300 0.007 0.000 0.978 117 D CA 1.424 55.428 54.000 0.006 0.000 0.833 117 D CB -0.267 40.540 40.800 0.012 0.000 0.961 117 D HN 0.395 nan 8.370 nan 0.000 0.470 118 A N 0.679 123.502 122.820 0.006 0.000 1.902 118 A HA -0.149 4.172 4.320 0.002 0.000 0.217 118 A C 2.349 179.936 177.584 0.005 0.000 1.181 118 A CA 0.933 52.974 52.037 0.006 0.000 0.623 118 A CB -0.734 18.268 19.000 0.004 0.000 0.818 118 A HN 0.191 nan 8.150 nan 0.000 0.443 119 I N -0.682 119.886 120.570 -0.004 0.000 2.127 119 I HA -0.256 3.915 4.170 0.002 0.000 0.241 119 I C 2.656 178.777 176.117 0.007 0.000 1.075 119 I CA 1.722 63.017 61.300 -0.008 0.000 1.334 119 I CB -0.339 37.644 38.000 -0.028 0.000 1.040 119 I HN 0.429 nan 8.210 nan 0.000 0.405 120 E N 1.345 121.549 120.200 0.006 0.000 2.118 120 E HA -0.231 4.120 4.350 0.002 0.000 0.195 120 E C 2.195 178.807 176.600 0.021 0.000 0.992 120 E CA 1.343 57.752 56.400 0.014 0.000 0.804 120 E CB 0.033 29.738 29.700 0.008 0.000 0.741 120 E HN 0.443 nan 8.360 nan 0.000 0.458 121 R N -1.182 119.329 120.500 0.019 0.000 2.307 121 R HA 0.015 4.356 4.340 0.002 0.000 0.199 121 R C 1.333 177.650 176.300 0.028 0.000 1.000 121 R CA 0.550 56.663 56.100 0.021 0.000 1.023 121 R CB 0.144 30.454 30.300 0.017 0.000 0.908 121 R HN 0.286 nan 8.270 nan 0.000 0.473 122 G N 0.207 109.028 108.800 0.035 0.000 2.147 122 G HA2 -0.249 3.712 3.960 0.002 0.000 0.244 122 G HA3 -0.249 3.712 3.960 0.002 0.000 0.244 122 G C 0.696 175.621 174.900 0.042 0.000 1.005 122 G CA 0.288 45.418 45.100 0.050 0.000 0.713 122 G HN 0.199 nan 8.290 nan 0.000 0.515 123 V N 0.240 120.171 119.914 0.028 0.000 2.407 123 V HA 0.206 4.327 4.120 0.002 0.000 0.245 123 V C 1.618 177.725 176.094 0.021 0.000 1.041 123 V CA 2.106 64.418 62.300 0.021 0.000 1.040 123 V CB -0.428 31.403 31.823 0.013 0.000 0.671 123 V HN 0.817 nan 8.190 nan 0.000 0.455 124 I N -3.073 117.507 120.570 0.017 0.000 3.042 124 I HA 0.604 4.775 4.170 0.002 0.000 0.310 124 I C -1.048 175.072 176.117 0.005 0.000 1.117 124 I CA -1.043 60.263 61.300 0.010 0.000 1.003 124 I CB 2.027 40.022 38.000 -0.007 0.000 1.228 124 I HN -0.133 nan 8.210 nan 0.000 0.443 125 N N 1.817 120.512 118.700 -0.008 0.000 2.498 125 N HA 0.793 5.534 4.740 0.002 0.000 0.287 125 N C -0.134 175.293 175.510 -0.138 0.000 1.097 125 N CA -0.153 52.849 53.050 -0.079 0.000 0.973 125 N CB 1.761 40.213 38.487 -0.057 0.000 1.153 125 N HN 1.071 nan 8.380 nan 0.000 0.472 126 G N 0.611 109.279 108.800 -0.221 0.000 2.320 126 G HA2 0.271 4.232 3.960 0.002 0.000 0.296 126 G HA3 0.271 4.232 3.960 0.002 0.000 0.296 126 G C -3.304 171.495 174.900 -0.167 0.000 1.306 126 G CA -0.695 44.303 45.100 -0.170 0.000 0.836 126 G HN 0.309 nan 8.290 nan 0.000 0.517 127 P HA 0.319 nan 4.420 nan 0.000 0.276 127 P C 0.025 177.304 177.300 -0.034 0.000 1.252 127 P CA 0.053 63.128 63.100 -0.042 0.000 0.802 127 P CB 0.622 32.338 31.700 0.027 0.000 1.035 128 T N 2.536 117.085 114.554 -0.008 0.000 2.817 128 T HA 0.191 4.542 4.350 0.002 0.000 0.295 128 T C 0.550 175.230 174.700 -0.033 0.000 0.958 128 T CA 0.443 62.537 62.100 -0.010 0.000 1.157 128 T CB -0.611 68.265 68.868 0.014 0.000 0.898 128 T HN 0.248 nan 8.240 nan 0.000 0.536 129 M N 4.055 123.620 119.600 -0.057 0.000 2.238 129 M HA 0.415 4.896 4.480 0.002 0.000 0.350 129 M C -0.421 175.803 176.300 -0.126 0.000 1.138 129 M CA -0.574 54.668 55.300 -0.097 0.000 1.040 129 M CB 1.368 33.918 32.600 -0.083 0.000 1.639 129 M HN 0.288 nan 8.290 nan 0.000 0.451 130 L N 4.549 125.644 121.223 -0.213 0.000 2.265 130 L HA 0.586 4.927 4.340 0.002 0.000 0.289 130 L C -0.354 176.408 176.870 -0.181 0.000 1.033 130 L CA -0.955 53.758 54.840 -0.212 0.000 0.814 130 L CB 1.163 43.016 42.059 -0.343 0.000 1.203 130 L HN 0.529 nan 8.230 nan 0.000 0.423 131 V N 0.204 120.055 119.914 -0.105 0.000 2.769 131 V HA 0.543 4.664 4.120 0.002 0.000 0.312 131 V C 0.632 176.701 176.094 -0.042 0.000 1.058 131 V CA -0.153 62.102 62.300 -0.076 0.000 0.952 131 V CB 1.760 33.560 31.823 -0.037 0.000 1.019 131 V HN 0.808 nan 8.190 nan 0.000 0.445 132 S N 1.491 117.167 115.700 -0.040 0.000 2.502 132 S HA 0.508 4.979 4.470 0.002 0.000 0.215 132 S C 1.227 175.846 174.600 0.033 0.000 1.009 132 S CA 0.615 58.808 58.200 -0.010 0.000 0.908 132 S CB -0.395 62.783 63.200 -0.036 0.000 0.801 132 S HN 2.601 nan 8.310 nan 0.000 0.505 133 G N 1.951 110.768 108.800 0.029 0.000 2.645 133 G HA2 -0.164 3.797 3.960 0.002 0.000 0.246 133 G HA3 -0.164 3.797 3.960 0.002 0.000 0.246 133 G C -3.100 171.739 174.900 -0.101 0.000 1.322 133 G CA -0.564 44.528 45.100 -0.013 0.000 0.898 133 G HN 0.459 nan 8.290 nan 0.000 0.573 134 P HA 0.453 nan 4.420 nan 0.000 0.265 134 P C 0.278 177.562 177.300 -0.026 0.000 1.193 134 P CA 0.816 63.834 63.100 -0.137 0.000 0.765 134 P CB 0.719 32.309 31.700 -0.184 0.000 0.823 135 A N 4.569 127.389 122.820 0.001 0.000 2.425 135 A HA 0.329 4.650 4.320 0.002 0.000 0.249 135 A C 0.081 177.728 177.584 0.106 0.000 1.084 135 A CA -0.318 51.760 52.037 0.067 0.000 0.781 135 A CB -0.307 18.732 19.000 0.065 0.000 1.019 135 A HN 0.498 nan 8.150 nan 0.000 0.490 136 L N 1.986 123.328 121.223 0.199 0.000 2.312 136 L HA 0.694 5.035 4.340 0.002 0.000 0.281 136 L C 0.693 177.807 176.870 0.407 0.000 1.070 136 L CA -0.227 54.769 54.840 0.258 0.000 0.805 136 L CB 1.009 43.206 42.059 0.229 0.000 1.174 136 L HN 0.835 nan 8.230 nan 0.000 0.434 137 G N 2.123 111.096 108.800 0.288 0.000 2.684 137 G HA2 0.584 4.545 3.960 0.002 0.000 0.290 137 G HA3 0.584 4.545 3.960 0.002 0.000 0.290 137 G C -0.918 173.836 174.900 -0.243 0.000 1.425 137 G CA -0.841 44.293 45.100 0.056 0.000 0.822 137 G HN 0.683 nan 8.290 nan 0.000 0.482 138 I N -1.577 118.636 120.570 -0.596 0.000 2.945 138 I HA 0.551 4.722 4.170 0.002 0.000 0.292 138 I C 0.422 176.418 176.117 -0.201 0.000 1.093 138 I CA -0.492 60.538 61.300 -0.450 0.000 1.336 138 I CB 0.794 38.485 38.000 -0.514 0.000 1.435 138 I HN 0.318 nan 8.210 nan 0.000 0.593 139 T N 4.005 118.479 114.554 -0.134 0.000 2.831 139 T HA 0.283 4.634 4.350 0.002 0.000 0.291 139 T C 1.061 175.715 174.700 -0.077 0.000 0.981 139 T CA 1.224 63.274 62.100 -0.084 0.000 1.174 139 T CB 0.144 68.979 68.868 -0.055 0.000 0.929 139 T HN 1.230 nan 8.240 nan 0.000 0.532 140 G N 2.888 111.651 108.800 -0.060 0.000 2.148 140 G HA2 -0.184 3.777 3.960 0.002 0.000 0.254 140 G HA3 -0.184 3.777 3.960 0.002 0.000 0.254 140 G C 0.561 175.436 174.900 -0.042 0.000 0.981 140 G CA -0.019 45.055 45.100 -0.043 0.000 0.670 140 G HN 1.121 nan 8.290 nan 0.000 0.528 141 G N -1.553 107.210 108.800 -0.063 0.000 2.588 141 G HA2 0.421 4.382 3.960 0.002 0.000 0.278 141 G HA3 0.421 4.382 3.960 0.002 0.000 0.278 141 G C 0.667 175.572 174.900 0.009 0.000 1.307 141 G CA 0.613 45.691 45.100 -0.036 0.000 1.016 141 G HN 0.625 nan 8.290 nan 0.000 0.503 142 H N -1.476 117.568 119.070 -0.043 0.000 2.387 142 H HA -0.098 4.458 4.556 0.002 0.000 0.299 142 H C 2.262 177.533 175.328 -0.095 0.000 1.090 142 H CA 2.020 58.024 56.048 -0.074 0.000 1.332 142 H CB -0.283 29.413 29.762 -0.110 0.000 1.386 142 H HN 0.272 nan 8.280 nan 0.000 0.516 143 c N 0.523 119.031 118.600 -0.154 0.000 2.448 143 c HA 0.024 4.595 4.570 0.002 0.000 0.280 143 c C 0.919 174.940 174.090 -0.115 0.000 1.398 143 c CA 0.071 56.305 56.329 -0.159 0.000 1.774 143 c CB -0.715 41.788 42.510 -0.012 0.000 1.888 143 c HN 0.572 nan 8.230 nan 0.000 0.519 144 D N -0.526 119.822 120.400 -0.088 0.000 2.313 144 D HA 0.113 4.754 4.640 0.002 0.000 0.247 144 D C -0.315 175.984 176.300 -0.001 0.000 1.094 144 D CA -0.003 53.968 54.000 -0.049 0.000 0.925 144 D CB 0.414 41.180 40.800 -0.057 0.000 1.188 144 D HN 0.466 nan 8.370 nan 0.000 0.430 145 H N 2.195 121.250 119.070 -0.024 0.000 2.741 145 H HA 0.319 4.875 4.556 0.002 0.000 0.282 145 H C -0.470 174.894 175.328 0.060 0.000 1.122 145 H CA -0.456 55.616 56.048 0.040 0.000 1.293 145 H CB 0.045 29.921 29.762 0.190 0.000 1.415 145 H HN 0.126 nan 8.280 nan 0.000 0.472 146 N N 5.599 124.159 118.700 -0.234 0.000 2.558 146 N HA 0.064 4.805 4.740 0.002 0.000 0.281 146 N C -0.123 175.230 175.510 -0.262 0.000 1.219 146 N CA 0.074 53.022 53.050 -0.169 0.000 0.942 146 N CB 0.573 39.002 38.487 -0.097 0.000 1.241 146 N HN 0.608 nan 8.380 nan 0.000 0.511 147 L N -0.524 120.410 121.223 -0.481 0.000 2.731 147 L HA 0.350 4.691 4.340 0.002 0.000 0.240 147 L C 0.380 177.133 176.870 -0.195 0.000 1.120 147 L CA 0.411 55.025 54.840 -0.377 0.000 0.913 147 L CB 0.373 42.111 42.059 -0.537 0.000 1.213 147 L HN 0.127 nan 8.230 nan 0.000 0.515 148 L N -0.102 121.049 121.223 -0.119 0.000 2.334 148 L HA 0.452 4.793 4.340 0.002 0.000 0.275 148 L C -1.843 175.030 176.870 0.006 0.000 1.036 148 L CA -1.929 52.832 54.840 -0.131 0.000 0.807 148 L CB 0.989 42.915 42.059 -0.222 0.000 1.231 148 L HN -0.131 nan 8.230 nan 0.000 0.438 149 P HA 0.034 nan 4.420 nan 0.000 0.267 149 P C -2.052 175.392 177.300 0.239 0.000 1.201 149 P CA -0.847 62.364 63.100 0.184 0.000 0.775 149 P CB -0.013 31.857 31.700 0.282 0.000 0.854 150 P HA -0.123 nan 4.420 nan 0.000 0.223 150 P C 0.848 178.221 177.300 0.123 0.000 1.151 150 P CA 1.216 64.390 63.100 0.123 0.000 0.787 150 P CB 0.252 31.994 31.700 0.070 0.000 0.788 151 E N -0.555 119.710 120.200 0.109 0.000 2.160 151 E HA -0.134 4.217 4.350 0.002 0.000 0.195 151 E C 1.635 178.196 176.600 -0.065 0.000 0.991 151 E CA 1.124 57.519 56.400 -0.009 0.000 0.810 151 E CB -0.948 28.695 29.700 -0.093 0.000 0.742 151 E HN 0.316 nan 8.360 nan 0.000 0.466 152 F N 0.207 120.185 119.950 0.046 0.000 2.325 152 F HA -0.015 4.513 4.527 0.001 0.000 0.299 152 F C 0.953 176.811 175.800 0.096 0.000 1.090 152 F CA 0.826 58.867 58.000 0.068 0.000 1.392 152 F CB -0.411 38.635 39.000 0.076 0.000 1.053 152 F HN -0.055 nan 8.300 nan 0.000 0.521 153 N N -0.649 118.201 118.700 0.250 0.000 2.714 153 N HA -0.325 4.416 4.740 0.002 0.000 0.252 153 N C -0.578 175.048 175.510 0.193 0.000 1.014 153 N CA 0.058 53.209 53.050 0.167 0.000 0.735 153 N CB -1.278 37.263 38.487 0.091 0.000 0.924 153 N HN 0.383 nan 8.380 nan 0.000 0.540 154 Y N 0.435 120.814 120.300 0.131 0.000 2.365 154 Y HA 0.507 5.059 4.550 0.002 0.000 0.340 154 Y C -0.255 175.685 175.900 0.068 0.000 1.016 154 Y CA -0.284 57.875 58.100 0.099 0.000 1.196 154 Y CB 0.851 39.372 38.460 0.102 0.000 1.167 154 Y HN 0.084 nan 8.280 nan 0.000 0.509 155 S N 4.038 119.379 115.700 -0.599 0.000 2.513 155 S HA 0.447 4.918 4.470 0.002 0.000 0.299 155 S C -0.654 173.396 174.600 -0.917 0.000 1.087 155 S CA -0.862 56.985 58.200 -0.588 0.000 1.012 155 S CB 1.179 64.226 63.200 -0.255 0.000 1.044 155 S HN 0.840 nan 8.310 nan 0.000 0.485 156 S N 1.461 116.784 115.700 -0.629 0.000 2.617 156 S HA 0.246 4.717 4.470 0.002 0.000 0.259 156 S C 1.054 175.526 174.600 -0.213 0.000 1.301 156 S CA -0.468 57.500 58.200 -0.387 0.000 0.984 156 S CB 0.262 63.395 63.200 -0.112 0.000 0.954 156 S HN 0.806 nan 8.310 nan 0.000 0.572 157 E N 0.806 120.930 120.200 -0.126 0.000 2.097 157 E HA -0.114 4.237 4.350 0.002 0.000 0.196 157 E C 1.684 178.253 176.600 -0.052 0.000 1.000 157 E CA 1.251 57.599 56.400 -0.087 0.000 0.804 157 E CB -0.709 28.927 29.700 -0.107 0.000 0.740 157 E HN 0.885 nan 8.360 nan 0.000 0.454 158 G N -0.038 108.735 108.800 -0.044 0.000 3.284 158 G HA2 0.116 4.077 3.960 0.002 0.000 0.236 158 G HA3 0.116 4.077 3.960 0.002 0.000 0.236 158 G C 0.049 174.969 174.900 0.033 0.000 1.158 158 G CA -0.301 44.804 45.100 0.008 0.000 0.774 158 G HN -0.005 nan 8.290 nan 0.000 0.545 159 V N 1.967 121.875 119.914 -0.010 0.000 2.446 159 V HA 0.307 4.428 4.120 0.002 0.000 0.276 159 V C 0.405 176.516 176.094 0.029 0.000 1.030 159 V CA -0.305 61.989 62.300 -0.010 0.000 1.033 159 V CB 0.528 32.311 31.823 -0.068 0.000 0.993 159 V HN 0.239 nan 8.190 nan 0.000 0.477 160 V N 1.689 121.652 119.914 0.082 0.000 2.823 160 V HA 0.711 4.832 4.120 0.002 0.000 0.312 160 V C -0.331 175.840 176.094 0.129 0.000 1.072 160 V CA -0.691 61.681 62.300 0.120 0.000 0.937 160 V CB 2.586 34.507 31.823 0.164 0.000 1.013 160 V HN 0.676 nan 8.190 nan 0.000 0.430 161 D N 1.754 122.218 120.400 0.106 0.000 2.692 161 D HA 0.274 4.915 4.640 0.002 0.000 0.290 161 D C 0.084 176.441 176.300 0.095 0.000 1.455 161 D CA 0.607 54.658 54.000 0.085 0.000 0.796 161 D CB 1.279 42.097 40.800 0.031 0.000 1.131 161 D HN 0.915 nan 8.370 nan 0.000 0.467 162 S N -0.922 114.842 115.700 0.108 0.000 2.552 162 S HA 0.411 4.882 4.470 0.002 0.000 0.272 162 S C -2.649 171.964 174.600 0.022 0.000 1.150 162 S CA -0.911 57.338 58.200 0.081 0.000 0.849 162 S CB 2.607 65.873 63.200 0.111 0.000 1.113 162 S HN -0.343 nan 8.310 nan 0.000 0.458 163 P HA -0.014 nan 4.420 nan 0.000 0.216 163 P C 0.573 177.669 177.300 -0.340 0.000 1.150 163 P CA 1.352 64.276 63.100 -0.293 0.000 0.843 163 P CB -0.085 31.347 31.700 -0.448 0.000 0.787 164 W N -0.116 121.176 121.300 -0.013 0.000 2.518 164 W HA 0.027 4.687 4.660 0.001 0.000 0.273 164 W C 2.319 178.837 176.519 -0.002 0.000 1.247 164 W CA 0.423 57.763 57.345 -0.009 0.000 1.288 164 W CB -0.548 28.910 29.460 -0.003 0.000 1.107 164 W HN 0.027 nan 8.180 nan 0.000 0.586 165 E N 0.395 120.705 120.200 0.183 0.000 2.072 165 E HA -0.178 4.173 4.350 0.002 0.000 0.191 165 E C 2.361 179.007 176.600 0.075 0.000 0.985 165 E CA 1.268 57.742 56.400 0.123 0.000 0.801 165 E CB -0.358 29.405 29.700 0.104 0.000 0.750 165 E HN 0.216 nan 8.360 nan 0.000 0.452 166 A N 1.295 124.128 122.820 0.020 0.000 1.902 166 A HA -0.210 4.111 4.320 0.002 0.000 0.217 166 A C 2.087 179.630 177.584 -0.068 0.000 1.181 166 A CA 1.547 53.551 52.037 -0.054 0.000 0.623 166 A CB -0.426 18.461 19.000 -0.188 0.000 0.818 166 A HN 0.045 nan 8.150 nan 0.000 0.443 167 R N -0.361 120.097 120.500 -0.071 0.000 2.091 167 R HA -0.147 4.194 4.340 0.002 0.000 0.238 167 R C 2.322 178.655 176.300 0.054 0.000 1.136 167 R CA 1.961 58.043 56.100 -0.030 0.000 0.959 167 R CB -0.218 30.070 30.300 -0.020 0.000 0.856 167 R HN 0.588 nan 8.270 nan 0.000 0.437 168 K N -0.434 120.022 120.400 0.093 0.000 2.097 168 K HA -0.168 4.153 4.320 0.002 0.000 0.205 168 K C 1.951 178.588 176.600 0.062 0.000 1.050 168 K CA 1.487 57.828 56.287 0.090 0.000 0.938 168 K CB -0.037 32.526 32.500 0.105 0.000 0.718 168 K HN 0.043 nan 8.250 nan 0.000 0.442 169 M N 0.534 120.171 119.600 0.060 0.000 2.229 169 M HA -0.090 4.391 4.480 0.002 0.000 0.264 169 M C 1.642 177.977 176.300 0.059 0.000 1.063 169 M CA 1.208 56.550 55.300 0.071 0.000 1.114 169 M CB 0.026 32.669 32.600 0.071 0.000 1.387 169 M HN -0.021 nan 8.290 nan 0.000 0.420 170 V N 0.068 119.996 119.914 0.024 0.000 2.295 170 V HA -0.305 3.816 4.120 0.002 0.000 0.246 170 V C 2.357 178.438 176.094 -0.023 0.000 1.049 170 V CA 2.081 64.388 62.300 0.010 0.000 1.024 170 V CB -0.690 31.132 31.823 -0.002 0.000 0.648 170 V HN 0.452 nan 8.190 nan 0.000 0.447 171 R N -0.176 120.306 120.500 -0.030 0.000 2.096 171 R HA -0.174 4.167 4.340 0.002 0.000 0.235 171 R C 2.452 178.676 176.300 -0.127 0.000 1.127 171 R CA 1.540 57.574 56.100 -0.110 0.000 0.968 171 R CB -0.317 29.962 30.300 -0.034 0.000 0.861 171 R HN 0.445 nan 8.270 nan 0.000 0.440 172 K N 0.422 120.799 120.400 -0.040 0.000 2.062 172 K HA -0.100 4.221 4.320 0.002 0.000 0.205 172 K C 1.522 178.137 176.600 0.024 0.000 1.051 172 K CA 1.293 57.567 56.287 -0.022 0.000 0.941 172 K CB 0.087 32.662 32.500 0.125 0.000 0.719 172 K HN 0.065 nan 8.250 nan 0.000 0.440 173 N N 0.908 119.682 118.700 0.124 0.000 2.120 173 N HA -0.159 4.582 4.740 0.002 0.000 0.188 173 N C 1.718 177.257 175.510 0.048 0.000 1.024 173 N CA 0.918 54.105 53.050 0.227 0.000 0.852 173 N CB -0.200 38.408 38.487 0.201 0.000 1.003 173 N HN 0.199 nan 8.380 nan 0.000 0.424 174 R N 1.354 121.811 120.500 -0.071 0.000 2.075 174 R HA -0.074 4.267 4.340 0.002 0.000 0.232 174 R C 1.979 178.154 176.300 -0.208 0.000 1.126 174 R CA 1.220 57.234 56.100 -0.144 0.000 0.963 174 R CB -0.071 30.070 30.300 -0.265 0.000 0.858 174 R HN 0.182 nan 8.270 nan 0.000 0.435 175 K N -0.258 119.953 120.400 -0.316 0.000 2.063 175 K HA -0.193 4.128 4.320 0.002 0.000 0.208 175 K C 0.869 177.127 176.600 -0.571 0.000 1.048 175 K CA 1.644 57.637 56.287 -0.491 0.000 0.928 175 K CB -0.127 31.959 32.500 -0.690 0.000 0.713 175 K HN 0.325 nan 8.250 nan 0.000 0.442 176 Y N -0.549 119.558 120.300 -0.321 0.000 2.532 176 Y HA 0.214 4.765 4.550 0.002 0.000 0.283 176 Y C 0.971 176.688 175.900 -0.304 0.000 1.181 176 Y CA -0.068 57.743 58.100 -0.482 0.000 1.256 176 Y CB 1.108 38.875 38.460 -1.154 0.000 1.112 176 Y HN 0.385 nan 8.280 nan 0.000 0.521 177 G N 0.052 108.812 108.800 -0.066 0.000 2.138 177 G HA2 -0.151 3.810 3.960 0.002 0.000 0.193 177 G HA3 -0.151 3.810 3.960 0.002 0.000 0.193 177 G C 0.184 175.104 174.900 0.032 0.000 0.998 177 G CA -0.308 44.785 45.100 -0.011 0.000 0.668 177 G HN 0.544 nan 8.290 nan 0.000 0.516 178 A N -0.143 122.713 122.820 0.059 0.000 2.445 178 A HA 0.570 4.891 4.320 0.002 0.000 0.242 178 A C 1.133 178.732 177.584 0.025 0.000 1.075 178 A CA 0.810 52.889 52.037 0.071 0.000 0.777 178 A CB 0.371 19.435 19.000 0.105 0.000 1.013 178 A HN 0.220 nan 8.150 nan 0.000 0.493 179 D N -0.057 120.350 120.400 0.012 0.000 2.324 179 D HA 0.158 4.799 4.640 0.002 0.000 0.212 179 D C 0.666 176.975 176.300 0.015 0.000 0.984 179 D CA 1.142 55.143 54.000 0.001 0.000 0.885 179 D CB 0.107 40.890 40.800 -0.028 0.000 0.996 179 D HN 0.613 nan 8.370 nan 0.000 0.505 180 L N -2.287 118.943 121.223 0.012 0.000 2.301 180 L HA 0.572 4.913 4.340 0.002 0.000 0.249 180 L C -0.867 176.026 176.870 0.039 0.000 1.069 180 L CA -0.994 53.864 54.840 0.030 0.000 0.865 180 L CB 1.846 43.912 42.059 0.012 0.000 1.467 180 L HN -0.353 nan 8.230 nan 0.000 0.419 184 c N 3.092 121.980 118.600 0.478 0.000 2.281 184 c HA 0.680 5.251 4.570 0.002 0.000 0.336 184 c C 1.419 175.819 174.090 0.516 0.000 1.217 184 c CA 0.448 57.023 56.329 0.410 0.000 1.730 184 c CB -0.260 42.440 42.510 0.317 0.000 2.338 184 c HN 0.967 nan 8.230 nan 0.000 0.521 185 A N 3.092 126.103 122.820 0.318 0.000 2.147 185 A HA 0.272 4.593 4.320 0.002 0.000 0.211 185 A C 1.125 178.848 177.584 0.232 0.000 1.160 185 A CA 0.964 53.206 52.037 0.342 0.000 0.781 185 A CB -0.013 19.081 19.000 0.155 0.000 0.842 185 A HN 0.814 nan 8.150 nan 0.000 0.475 186 T N -4.606 110.065 114.554 0.195 0.000 2.716 186 T HA 0.616 4.967 4.350 0.002 0.000 0.286 186 T C 0.503 175.333 174.700 0.216 0.000 1.052 186 T CA -0.146 62.043 62.100 0.149 0.000 1.024 186 T CB 0.941 69.850 68.868 0.068 0.000 1.349 186 T HN 0.548 nan 8.240 nan 0.000 0.525 187 G N -1.346 107.551 108.800 0.160 0.000 2.599 187 G HA2 0.571 4.532 3.960 0.002 0.000 0.264 187 G HA3 0.571 4.532 3.960 0.002 0.000 0.264 187 G C 0.114 175.108 174.900 0.157 0.000 1.200 187 G CA -0.284 44.908 45.100 0.154 0.000 0.896 187 G HN 1.054 nan 8.290 nan 0.000 0.536 188 G N -2.192 106.577 108.800 -0.051 0.000 2.730 188 G HA2 0.451 4.412 3.960 0.002 0.000 0.289 188 G HA3 0.451 4.412 3.960 0.002 0.000 0.289 188 G C 0.543 175.364 174.900 -0.131 0.000 1.341 188 G CA -0.063 44.867 45.100 -0.284 0.000 0.932 188 G HN 0.540 nan 8.290 nan 0.000 0.481 189 V N 0.766 120.584 119.914 -0.161 0.000 2.283 189 V HA -0.068 4.053 4.120 0.002 0.000 0.243 189 V C 2.651 178.732 176.094 -0.022 0.000 1.039 189 V CA 1.268 63.489 62.300 -0.132 0.000 1.016 189 V CB -0.345 31.357 31.823 -0.202 0.000 0.650 189 V HN 0.544 nan 8.190 nan 0.000 0.449 190 M N 0.640 120.275 119.600 0.058 0.000 2.562 190 M HA 0.083 4.564 4.480 0.002 0.000 0.257 190 M C 1.116 177.441 176.300 0.040 0.000 1.099 190 M CA 0.487 55.816 55.300 0.048 0.000 1.099 190 M CB -0.997 31.627 32.600 0.039 0.000 1.427 190 M HN 0.542 nan 8.290 nan 0.000 0.489 191 S N 0.531 116.298 115.700 0.113 0.000 2.646 191 S HA 0.519 4.990 4.470 0.002 0.000 0.276 191 S C 0.119 174.721 174.600 0.003 0.000 1.222 191 S CA -0.904 57.316 58.200 0.033 0.000 1.014 191 S CB 2.145 65.394 63.200 0.082 0.000 0.991 191 S HN 0.329 nan 8.310 nan 0.000 0.533 192 R N 0.925 121.395 120.500 -0.049 0.000 2.349 192 R HA 0.191 4.532 4.340 0.002 0.000 0.299 192 R C -0.257 176.020 176.300 -0.038 0.000 1.027 192 R CA -0.137 55.930 56.100 -0.055 0.000 0.958 192 R CB 0.084 30.327 30.300 -0.095 0.000 1.047 192 R HN 0.887 nan 8.270 nan 0.000 0.468 193 N N 1.881 120.566 118.700 -0.025 0.000 2.727 193 N HA -0.151 4.590 4.740 0.002 0.000 0.251 193 N C -1.784 173.726 175.510 0.001 0.000 1.040 193 N CA 1.483 54.524 53.050 -0.016 0.000 0.712 193 N CB -0.730 37.742 38.487 -0.024 0.000 0.912 193 N HN 0.793 nan 8.380 nan 0.000 0.545 194 T N -2.067 112.496 114.554 0.016 0.000 2.886 194 T HA 0.420 4.771 4.350 0.002 0.000 0.292 194 T C -0.716 174.001 174.700 0.028 0.000 1.012 194 T CA -0.983 61.139 62.100 0.037 0.000 0.982 194 T CB 2.416 71.337 68.868 0.088 0.000 1.018 194 T HN 0.062 nan 8.240 nan 0.000 0.451 195 D N 2.217 122.635 120.400 0.029 0.000 2.313 195 D HA 0.257 4.898 4.640 0.002 0.000 0.239 195 D C 1.170 177.497 176.300 0.045 0.000 1.142 195 D CA -0.644 53.370 54.000 0.023 0.000 0.847 195 D CB 1.344 42.153 40.800 0.015 0.000 1.082 195 D HN 0.296 nan 8.370 nan 0.000 0.480 196 V N 4.522 124.461 119.914 0.042 0.000 2.469 196 V HA -0.194 3.927 4.120 0.002 0.000 0.251 196 V C 1.826 178.000 176.094 0.133 0.000 1.064 196 V CA 1.449 63.796 62.300 0.078 0.000 1.066 196 V CB -0.351 31.491 31.823 0.031 0.000 0.667 196 V HN 0.636 nan 8.190 nan 0.000 0.461 197 N N -0.350 118.398 118.700 0.080 0.000 2.405 197 N HA 0.117 4.858 4.740 0.002 0.000 0.175 197 N C 0.788 176.326 175.510 0.045 0.000 1.051 197 N CA 0.662 53.744 53.050 0.053 0.000 0.899 197 N CB 0.183 38.640 38.487 -0.051 0.000 1.000 197 N HN 0.441 nan 8.380 nan 0.000 0.451 198 A N 1.549 124.395 122.820 0.043 0.000 2.440 198 A HA 0.128 4.449 4.320 0.002 0.000 0.251 198 A C 0.533 178.156 177.584 0.065 0.000 1.089 198 A CA -0.238 51.825 52.037 0.042 0.000 0.779 198 A CB 0.480 19.498 19.000 0.031 0.000 1.022 198 A HN 0.094 nan 8.150 nan 0.000 0.492 199 K N 2.007 122.447 120.400 0.067 0.000 2.298 199 K HA 0.213 4.534 4.320 0.002 0.000 0.280 199 K C -0.396 176.259 176.600 0.091 0.000 1.032 199 K CA 0.134 56.477 56.287 0.094 0.000 0.958 199 K CB 0.302 32.859 32.500 0.095 0.000 0.978 199 K HN 0.816 nan 8.250 nan 0.000 0.472 200 Q N 2.672 122.547 119.800 0.124 0.000 2.342 200 Q HA 0.418 4.759 4.340 0.002 0.000 0.267 200 Q C -1.308 174.797 176.000 0.175 0.000 1.038 200 Q CA -0.855 54.985 55.803 0.062 0.000 0.832 200 Q CB 1.292 30.033 28.738 0.005 0.000 1.323 200 Q HN 0.543 nan 8.270 nan 0.000 0.448 201 F N -0.922 119.078 119.950 0.084 0.000 2.180 201 F HA -0.238 4.289 4.527 0.001 0.000 0.348 201 F C 0.382 176.202 175.800 0.033 0.000 1.291 201 F CA 0.392 58.420 58.000 0.047 0.000 1.030 201 F CB -0.997 38.031 39.000 0.045 0.000 3.993 201 F HN 0.640 nan 8.300 nan 0.000 0.278 202 T N 0.673 115.372 114.554 0.242 0.000 2.828 202 T HA 0.468 4.819 4.350 0.002 0.000 0.290 202 T C 0.869 175.618 174.700 0.083 0.000 1.019 202 T CA -0.357 61.816 62.100 0.123 0.000 1.031 202 T CB 1.217 70.130 68.868 0.075 0.000 1.001 202 T HN 0.774 nan 8.240 nan 0.000 0.531 203 L N 0.442 121.692 121.223 0.046 0.000 2.083 203 L HA 0.018 4.359 4.340 0.002 0.000 0.209 203 L C 2.684 179.523 176.870 -0.053 0.000 1.083 203 L CA 1.895 56.741 54.840 0.009 0.000 0.752 203 L CB -0.947 41.121 42.059 0.016 0.000 0.899 203 L HN 0.969 nan 8.230 nan 0.000 0.433 204 E N -0.513 119.657 120.200 -0.051 0.000 2.085 204 E HA -0.278 4.073 4.350 0.002 0.000 0.194 204 E C 1.992 178.488 176.600 -0.173 0.000 0.994 204 E CA 1.631 57.972 56.400 -0.097 0.000 0.801 204 E CB -0.050 29.610 29.700 -0.067 0.000 0.743 204 E HN 0.654 nan 8.360 nan 0.000 0.453 205 E N -0.034 120.074 120.200 -0.154 0.000 2.051 205 E HA -0.205 4.146 4.350 0.002 0.000 0.192 205 E C 2.209 178.496 176.600 -0.521 0.000 0.991 205 E CA 1.472 57.711 56.400 -0.269 0.000 0.799 205 E CB -0.071 29.586 29.700 -0.071 0.000 0.748 205 E HN 0.333 nan 8.360 nan 0.000 0.449 206 M N 0.477 119.786 119.600 -0.485 0.000 2.108 206 M HA -0.208 4.273 4.480 0.002 0.000 0.261 206 M C 2.157 178.198 176.300 -0.432 0.000 1.066 206 M CA 1.534 56.469 55.300 -0.608 0.000 1.107 206 M CB -0.212 32.250 32.600 -0.229 0.000 1.356 206 M HN -0.024 nan 8.290 nan 0.000 0.406 207 K N 0.151 120.390 120.400 -0.268 0.000 2.097 207 K HA -0.082 4.239 4.320 0.002 0.000 0.206 207 K C 2.104 178.551 176.600 -0.255 0.000 1.049 207 K CA 1.369 57.534 56.287 -0.202 0.000 0.933 207 K CB -0.250 32.168 32.500 -0.136 0.000 0.717 207 K HN 0.293 nan 8.250 nan 0.000 0.442 208 A N 1.631 124.259 122.820 -0.321 0.000 1.902 208 A HA -0.163 4.158 4.320 0.002 0.000 0.217 208 A C 2.126 179.503 177.584 -0.344 0.000 1.181 208 A CA 1.309 53.130 52.037 -0.360 0.000 0.623 208 A CB -0.600 18.135 19.000 -0.441 0.000 0.818 208 A HN 0.165 nan 8.150 nan 0.000 0.443 209 I N -0.549 119.759 120.570 -0.437 0.000 2.127 209 I HA -0.243 3.928 4.170 0.002 0.000 0.241 209 I C 2.385 178.311 176.117 -0.318 0.000 1.075 209 I CA 1.394 62.436 61.300 -0.430 0.000 1.334 209 I CB -0.379 37.178 38.000 -0.738 0.000 1.040 209 I HN 0.166 nan 8.210 nan 0.000 0.405 210 V N 0.707 120.422 119.914 -0.332 0.000 2.295 210 V HA -0.327 3.794 4.120 0.002 0.000 0.246 210 V C 2.175 178.056 176.094 -0.356 0.000 1.049 210 V CA 2.383 64.472 62.300 -0.353 0.000 1.024 210 V CB -0.652 31.020 31.823 -0.251 0.000 0.648 210 V HN 0.479 nan 8.190 nan 0.000 0.447 211 D N -0.171 120.104 120.400 -0.209 0.000 2.097 211 D HA -0.234 4.407 4.640 0.002 0.000 0.195 211 D C 2.118 178.365 176.300 -0.088 0.000 0.989 211 D CA 1.583 55.515 54.000 -0.113 0.000 0.827 211 D CB -0.036 40.695 40.800 -0.115 0.000 0.966 211 D HN 0.427 nan 8.370 nan 0.000 0.456 212 E N -0.160 119.975 120.200 -0.108 0.000 2.072 212 E HA -0.063 4.288 4.350 0.002 0.000 0.191 212 E C 1.858 178.496 176.600 0.062 0.000 0.985 212 E CA 1.410 57.793 56.400 -0.029 0.000 0.801 212 E CB -0.531 29.160 29.700 -0.015 0.000 0.750 212 E HN 0.308 nan 8.360 nan 0.000 0.452 213 A N -0.264 122.554 122.820 -0.002 0.000 1.877 213 A HA -0.198 4.123 4.320 0.002 0.000 0.216 213 A C 2.000 179.656 177.584 0.120 0.000 1.186 213 A CA 1.845 53.912 52.037 0.050 0.000 0.620 213 A CB -0.972 17.998 19.000 -0.051 0.000 0.822 213 A HN 0.503 nan 8.150 nan 0.000 0.443 214 H N -1.290 117.795 119.070 0.024 0.000 2.423 214 H HA -0.120 4.437 4.556 0.002 0.000 0.297 214 H C 2.222 177.534 175.328 -0.027 0.000 1.075 214 H CA 0.996 57.048 56.048 0.007 0.000 1.342 214 H CB 0.014 29.774 29.762 -0.003 0.000 1.395 214 H HN 0.649 nan 8.280 nan 0.000 0.530 215 N N 0.446 119.169 118.700 0.039 0.000 2.205 215 N HA -0.180 4.561 4.740 0.002 0.000 0.186 215 N C 1.236 176.608 175.510 -0.229 0.000 1.015 215 N CA 1.216 54.185 53.050 -0.135 0.000 0.862 215 N CB -0.022 38.316 38.487 -0.247 0.000 0.986 215 N HN 0.414 nan 8.380 nan 0.000 0.429 216 H N -1.420 117.677 119.070 0.045 0.000 2.526 216 H HA 0.251 4.808 4.556 0.002 0.000 0.274 216 H C 1.043 176.395 175.328 0.040 0.000 0.999 216 H CA 0.647 56.714 56.048 0.031 0.000 1.157 216 H CB 0.112 29.885 29.762 0.018 0.000 1.407 216 H HN 0.395 nan 8.280 nan 0.000 0.568 217 G N 1.550 110.429 108.800 0.133 0.000 2.176 217 G HA2 -0.293 3.668 3.960 0.002 0.000 0.252 217 G HA3 -0.293 3.668 3.960 0.002 0.000 0.252 217 G C 0.184 175.159 174.900 0.125 0.000 1.024 217 G CA 0.272 45.435 45.100 0.105 0.000 0.755 217 G HN 0.259 nan 8.290 nan 0.000 0.507 218 M N -0.482 119.217 119.600 0.166 0.000 2.367 218 M HA 0.536 5.017 4.480 0.002 0.000 0.339 218 M C 0.553 176.978 176.300 0.209 0.000 1.177 218 M CA -0.426 54.961 55.300 0.145 0.000 1.068 218 M CB 1.554 34.221 32.600 0.113 0.000 1.602 218 M HN 0.052 nan 8.290 nan 0.000 0.457 219 K N 0.973 121.473 120.400 0.167 0.000 2.087 219 K HA 0.670 4.991 4.320 0.002 0.000 0.255 219 K C -1.183 175.503 176.600 0.142 0.000 0.988 219 K CA -0.622 55.789 56.287 0.206 0.000 0.915 219 K CB 1.566 34.164 32.500 0.164 0.000 1.043 219 K HN 0.423 nan 8.250 nan 0.000 0.457 220 V N 1.549 121.551 119.914 0.148 0.000 2.487 220 V HA 0.536 4.657 4.120 0.002 0.000 0.298 220 V C -0.627 175.516 176.094 0.083 0.000 1.028 220 V CA -1.033 61.328 62.300 0.102 0.000 0.860 220 V CB 1.408 33.277 31.823 0.077 0.000 0.991 220 V HN 0.873 nan 8.190 nan 0.000 0.427 221 A N 3.672 126.516 122.820 0.040 0.000 2.324 221 A HA 0.947 5.268 4.320 0.002 0.000 0.330 221 A C 0.017 177.483 177.584 -0.196 0.000 1.165 221 A CA -0.335 51.681 52.037 -0.034 0.000 0.813 221 A CB 1.366 20.352 19.000 -0.023 0.000 1.197 221 A HN 1.432 nan 8.150 nan 0.000 0.484 222 A N 1.668 124.310 122.820 -0.296 0.000 2.332 222 A HA 0.563 4.884 4.320 0.002 0.000 0.300 222 A C -0.455 176.977 177.584 -0.253 0.000 1.153 222 A CA -0.564 51.118 52.037 -0.591 0.000 0.764 222 A CB 0.047 18.548 19.000 -0.831 0.000 1.174 222 A HN 1.201 nan 8.150 nan 0.000 0.467 223 H N 2.286 121.233 119.070 -0.206 0.000 3.026 223 H HA 0.474 5.031 4.556 0.002 0.000 0.289 223 H C -0.047 175.220 175.328 -0.101 0.000 1.022 223 H CA 1.035 57.067 56.048 -0.027 0.000 1.477 223 H CB 0.435 30.264 29.762 0.112 0.000 1.510 223 H HN 0.845 nan 8.280 nan 0.000 0.535 224 A N 5.953 128.432 122.820 -0.568 0.000 2.497 224 A HA 0.246 4.567 4.320 0.002 0.000 0.280 224 A C -0.510 176.780 177.584 -0.490 0.000 1.065 224 A CA -0.742 51.021 52.037 -0.456 0.000 0.781 224 A CB 0.628 19.518 19.000 -0.182 0.000 1.289 224 A HN 0.941 nan 8.150 nan 0.000 0.415 225 H N 2.481 121.346 119.070 -0.342 0.000 2.316 225 H HA 0.119 4.676 4.556 0.002 0.000 0.314 225 H C 1.750 177.087 175.328 0.014 0.000 1.057 225 H CA 1.354 57.252 56.048 -0.251 0.000 1.402 225 H CB -0.018 29.579 29.762 -0.275 0.000 1.443 225 H HN 0.758 nan 8.280 nan 0.000 0.559 226 G N 1.333 110.302 108.800 0.281 0.000 2.432 226 G HA2 0.103 4.064 3.960 0.002 0.000 0.239 226 G HA3 0.103 4.064 3.960 0.002 0.000 0.239 226 G C 1.177 176.198 174.900 0.203 0.000 1.291 226 G CA -0.148 45.146 45.100 0.323 0.000 0.863 226 G HN 0.250 nan 8.290 nan 0.000 0.560 227 L N 3.491 124.831 121.223 0.195 0.000 2.012 227 L HA -0.101 4.240 4.340 0.002 0.000 0.210 227 L C 2.487 179.403 176.870 0.077 0.000 1.073 227 L CA 1.749 56.663 54.840 0.125 0.000 0.748 227 L CB -0.513 41.602 42.059 0.093 0.000 0.891 227 L HN 0.650 nan 8.230 nan 0.000 0.431 228 I N -0.733 119.875 120.570 0.062 0.000 2.361 228 I HA -0.193 3.978 4.170 0.002 0.000 0.251 228 I C 2.128 178.285 176.117 0.066 0.000 1.133 228 I CA 1.474 62.806 61.300 0.053 0.000 1.413 228 I CB -0.450 37.575 38.000 0.041 0.000 1.073 228 I HN 0.398 nan 8.210 nan 0.000 0.424 229 G N 0.431 109.276 108.800 0.075 0.000 2.430 229 G HA2 -0.124 3.837 3.960 0.002 0.000 0.216 229 G HA3 -0.124 3.837 3.960 0.002 0.000 0.216 229 G C 1.580 176.519 174.900 0.065 0.000 1.146 229 G CA 0.522 45.674 45.100 0.086 0.000 0.793 229 G HN 0.420 nan 8.290 nan 0.000 0.537 230 I N 0.520 121.116 120.570 0.044 0.000 2.226 230 I HA -0.158 4.013 4.170 0.002 0.000 0.245 230 I C 2.769 178.909 176.117 0.038 0.000 1.100 230 I CA 1.105 62.419 61.300 0.024 0.000 1.374 230 I CB -0.121 37.892 38.000 0.022 0.000 1.057 230 I HN 0.073 nan 8.210 nan 0.000 0.413 231 K N 1.009 121.438 120.400 0.047 0.000 2.009 231 K HA -0.207 4.114 4.320 0.002 0.000 0.210 231 K C 2.313 178.945 176.600 0.054 0.000 1.049 231 K CA 1.781 58.095 56.287 0.046 0.000 0.929 231 K CB -0.420 32.106 32.500 0.043 0.000 0.714 231 K HN 0.332 nan 8.250 nan 0.000 0.440 232 A N 1.604 124.465 122.820 0.068 0.000 1.883 232 A HA -0.147 4.174 4.320 0.002 0.000 0.217 232 A C 2.421 180.067 177.584 0.103 0.000 1.186 232 A CA 2.014 54.101 52.037 0.083 0.000 0.624 232 A CB -0.752 18.311 19.000 0.104 0.000 0.822 232 A HN 0.372 nan 8.150 nan 0.000 0.444 233 A N -0.173 122.717 122.820 0.117 0.000 1.902 233 A HA -0.089 4.232 4.320 0.002 0.000 0.217 233 A C 2.125 179.768 177.584 0.098 0.000 1.181 233 A CA 1.579 53.700 52.037 0.140 0.000 0.623 233 A CB -0.617 18.416 19.000 0.054 0.000 0.818 233 A HN 0.510 nan 8.150 nan 0.000 0.443 234 I N -0.775 119.834 120.570 0.064 0.000 2.179 234 I HA -0.244 3.927 4.170 0.002 0.000 0.242 234 I C 2.526 178.677 176.117 0.056 0.000 1.088 234 I CA 1.755 63.088 61.300 0.054 0.000 1.357 234 I CB -0.229 37.795 38.000 0.039 0.000 1.051 234 I HN 0.304 nan 8.210 nan 0.000 0.409 235 K N 1.056 121.487 120.400 0.052 0.000 2.097 235 K HA -0.163 4.158 4.320 0.002 0.000 0.206 235 K C 2.131 178.755 176.600 0.040 0.000 1.049 235 K CA 1.379 57.691 56.287 0.042 0.000 0.933 235 K CB -0.078 32.445 32.500 0.037 0.000 0.717 235 K HN 0.325 nan 8.250 nan 0.000 0.442 236 A N 0.014 122.864 122.820 0.050 0.000 2.014 236 A HA 0.071 4.392 4.320 0.002 0.000 0.218 236 A C 1.294 178.902 177.584 0.041 0.000 1.163 236 A CA 1.312 53.367 52.037 0.030 0.000 0.652 236 A CB -0.326 18.695 19.000 0.035 0.000 0.808 236 A HN 0.511 nan 8.150 nan 0.000 0.449 237 G N -0.922 107.923 108.800 0.076 0.000 2.173 237 G HA2 0.015 3.976 3.960 0.002 0.000 0.174 237 G HA3 0.015 3.976 3.960 0.002 0.000 0.174 237 G C 0.207 175.205 174.900 0.163 0.000 1.025 237 G CA 0.175 45.343 45.100 0.113 0.000 0.706 237 G HN 1.634 nan 8.290 nan 0.000 0.499 238 V N -2.337 117.656 119.914 0.131 0.000 3.096 238 V HA 0.559 4.680 4.120 0.002 0.000 0.306 238 V C 1.169 177.349 176.094 0.143 0.000 1.088 238 V CA 1.017 63.398 62.300 0.135 0.000 1.129 238 V CB 0.969 32.850 31.823 0.096 0.000 1.014 238 V HN 0.150 nan 8.190 nan 0.000 0.486 239 D N 1.177 121.673 120.400 0.159 0.000 2.305 239 D HA 0.137 4.778 4.640 0.002 0.000 0.206 239 D C 0.702 177.054 176.300 0.088 0.000 0.974 239 D CA 1.312 55.394 54.000 0.137 0.000 0.871 239 D CB 0.146 41.047 40.800 0.168 0.000 0.947 239 D HN 0.953 nan 8.370 nan 0.000 0.516 240 S N -0.753 114.986 115.700 0.065 0.000 2.537 240 S HA 0.566 5.037 4.470 0.002 0.000 0.270 240 S C -1.082 173.511 174.600 -0.012 0.000 1.142 240 S CA -1.027 57.193 58.200 0.035 0.000 0.870 240 S CB 1.934 65.165 63.200 0.053 0.000 1.112 240 S HN -0.155 nan 8.310 nan 0.000 0.466 241 V N 2.858 122.755 119.914 -0.029 0.000 2.347 241 V HA 0.458 4.579 4.120 0.002 0.000 0.280 241 V C -0.299 175.733 176.094 -0.103 0.000 1.021 241 V CA -0.604 61.650 62.300 -0.076 0.000 0.847 241 V CB 1.198 32.982 31.823 -0.065 0.000 0.990 241 V HN 0.885 nan 8.190 nan 0.000 0.444 242 E N 4.424 124.540 120.200 -0.139 0.000 2.354 242 E HA 0.274 4.625 4.350 0.002 0.000 0.269 242 E C 0.815 177.182 176.600 -0.388 0.000 1.036 242 E CA -0.011 56.225 56.400 -0.273 0.000 0.876 242 E CB 0.409 30.005 29.700 -0.173 0.000 1.009 242 E HN 0.825 nan 8.360 nan 0.000 0.416 243 H N 1.518 120.439 119.070 -0.248 0.000 4.884 243 H HA -0.349 4.208 4.556 0.002 0.000 0.061 243 H C 0.806 175.992 175.328 -0.237 0.000 0.590 243 H CA 1.828 57.689 56.048 -0.311 0.000 0.961 243 H CB -1.408 27.999 29.762 -0.592 0.000 0.443 243 H HN 0.759 nan 8.280 nan 0.000 0.794 244 A N 0.483 123.222 122.820 -0.136 0.000 2.745 244 A HA -0.244 4.077 4.320 0.002 0.000 0.296 244 A C 1.720 179.242 177.584 -0.104 0.000 1.500 244 A CA 1.713 53.691 52.037 -0.100 0.000 0.766 244 A CB -1.929 17.037 19.000 -0.057 0.000 1.030 244 A HN 0.676 nan 8.150 nan 0.000 0.489 245 S N -1.467 114.122 115.700 -0.185 0.000 2.402 245 S HA 0.019 4.490 4.470 0.002 0.000 0.229 245 S C 0.647 174.956 174.600 -0.485 0.000 1.021 245 S CA 1.653 59.623 58.200 -0.384 0.000 0.974 245 S CB -0.203 62.664 63.200 -0.554 0.000 0.800 245 S HN 0.761 nan 8.310 nan 0.000 0.484 246 F N 0.887 120.846 119.950 0.016 0.000 2.963 246 F HA 0.484 5.012 4.527 0.002 0.000 0.321 246 F C 0.069 175.873 175.800 0.005 0.000 1.234 246 F CA -1.264 56.739 58.000 0.005 0.000 1.296 246 F CB -0.246 38.755 39.000 0.001 0.000 0.981 246 F HN 0.042 nan 8.300 nan 0.000 0.507 247 I N 2.732 123.370 120.570 0.113 0.000 2.452 247 I HA 0.078 4.249 4.170 0.002 0.000 0.287 247 I C 0.080 176.242 176.117 0.075 0.000 1.079 247 I CA -0.298 61.049 61.300 0.077 0.000 1.387 247 I CB 0.107 38.129 38.000 0.036 0.000 1.404 247 I HN 0.226 nan 8.210 nan 0.000 0.522 248 D N 4.906 125.346 120.400 0.066 0.000 2.478 248 D HA 0.129 4.770 4.640 0.002 0.000 0.263 248 D C 0.506 176.829 176.300 0.037 0.000 1.153 248 D CA -0.443 53.589 54.000 0.054 0.000 1.038 248 D CB 0.604 41.433 40.800 0.049 0.000 1.120 248 D HN 0.405 nan 8.370 nan 0.000 0.564 249 D N -0.191 120.228 120.400 0.032 0.000 2.116 249 D HA -0.184 4.457 4.640 0.002 0.000 0.193 249 D C 1.676 177.987 176.300 0.018 0.000 0.998 249 D CA 1.541 55.554 54.000 0.022 0.000 0.836 249 D CB -0.051 40.761 40.800 0.020 0.000 0.951 249 D HN 0.588 nan 8.370 nan 0.000 0.449 250 E N -0.446 119.766 120.200 0.020 0.000 2.077 250 E HA -0.122 4.229 4.350 0.002 0.000 0.193 250 E C 2.045 178.656 176.600 0.018 0.000 0.989 250 E CA 1.606 58.017 56.400 0.017 0.000 0.800 250 E CB -0.129 29.582 29.700 0.018 0.000 0.746 250 E HN 0.426 nan 8.360 nan 0.000 0.452 251 T N -1.373 113.195 114.554 0.023 0.000 3.067 251 T HA 0.104 4.455 4.350 0.002 0.000 0.257 251 T C 1.903 176.615 174.700 0.020 0.000 1.105 251 T CA -0.045 62.069 62.100 0.024 0.000 1.104 251 T CB -0.137 68.749 68.868 0.030 0.000 0.925 251 T HN 0.000 nan 8.240 nan 0.000 0.498 252 I N 2.042 122.623 120.570 0.018 0.000 2.226 252 I HA -0.136 4.035 4.170 0.002 0.000 0.245 252 I C 2.144 178.265 176.117 0.007 0.000 1.100 252 I CA 1.424 62.731 61.300 0.011 0.000 1.374 252 I CB -0.263 37.742 38.000 0.007 0.000 1.057 252 I HN 0.149 nan 8.210 nan 0.000 0.413 253 D N 0.416 120.821 120.400 0.008 0.000 2.144 253 D HA -0.173 4.468 4.640 0.002 0.000 0.199 253 D C 2.266 178.572 176.300 0.009 0.000 0.984 253 D CA 1.287 55.291 54.000 0.006 0.000 0.834 253 D CB -0.208 40.596 40.800 0.006 0.000 0.955 253 D HN 0.295 nan 8.370 nan 0.000 0.465 254 M N 0.503 120.111 119.600 0.013 0.000 2.080 254 M HA -0.178 4.303 4.480 0.002 0.000 0.260 254 M C 2.261 178.571 176.300 0.018 0.000 1.068 254 M CA 1.642 56.952 55.300 0.017 0.000 1.109 254 M CB -0.163 32.449 32.600 0.021 0.000 1.342 254 M HN 0.015 nan 8.290 nan 0.000 0.405 255 A N 0.311 123.141 122.820 0.017 0.000 1.902 255 A HA -0.141 4.180 4.320 0.002 0.000 0.217 255 A C 2.007 179.601 177.584 0.015 0.000 1.181 255 A CA 1.484 53.531 52.037 0.018 0.000 0.623 255 A CB -0.886 18.123 19.000 0.016 0.000 0.818 255 A HN 0.466 nan 8.150 nan 0.000 0.443 256 I N -0.525 120.051 120.570 0.010 0.000 2.179 256 I HA -0.269 3.902 4.170 0.002 0.000 0.242 256 I C 2.534 178.656 176.117 0.008 0.000 1.088 256 I CA 1.838 63.141 61.300 0.006 0.000 1.357 256 I CB -0.206 37.793 38.000 -0.002 0.000 1.051 256 I HN 0.328 nan 8.210 nan 0.000 0.409 257 K N 0.719 121.125 120.400 0.009 0.000 2.097 257 K HA -0.165 4.156 4.320 0.002 0.000 0.206 257 K C 1.448 178.056 176.600 0.013 0.000 1.049 257 K CA 1.402 57.695 56.287 0.010 0.000 0.933 257 K CB 0.012 32.518 32.500 0.010 0.000 0.717 257 K HN 0.336 nan 8.250 nan 0.000 0.442 258 N N 0.915 119.625 118.700 0.017 0.000 2.280 258 N HA -0.022 4.719 4.740 0.002 0.000 0.192 258 N C -0.384 175.140 175.510 0.024 0.000 1.109 258 N CA 0.153 53.216 53.050 0.023 0.000 0.855 258 N CB 0.373 38.878 38.487 0.030 0.000 0.974 258 N HN 0.173 nan 8.380 nan 0.000 0.482 259 N N 0.739 119.452 118.700 0.020 0.000 2.714 259 N HA -0.127 4.614 4.740 0.002 0.000 0.250 259 N C -0.942 174.586 175.510 0.031 0.000 1.117 259 N CA 0.804 53.867 53.050 0.022 0.000 0.719 259 N CB -1.637 36.861 38.487 0.017 0.000 1.081 259 N HN 0.153 nan 8.380 nan 0.000 0.557 260 T N 0.388 114.962 114.554 0.033 0.000 2.752 260 T HA 0.305 4.656 4.350 0.002 0.000 0.295 260 T C 0.928 175.647 174.700 0.032 0.000 0.923 260 T CA -0.392 61.731 62.100 0.038 0.000 1.112 260 T CB 1.564 70.453 68.868 0.035 0.000 0.884 260 T HN -0.068 nan 8.240 nan 0.000 0.525 261 V N 4.815 124.752 119.914 0.038 0.000 2.686 261 V HA 0.148 4.269 4.120 0.002 0.000 0.295 261 V C 0.124 176.235 176.094 0.028 0.000 1.055 261 V CA -0.622 61.700 62.300 0.037 0.000 1.050 261 V CB 0.825 32.675 31.823 0.046 0.000 0.984 261 V HN 0.581 nan 8.190 nan 0.000 0.482 262 L N 4.403 125.643 121.223 0.029 0.000 2.264 262 L HA 0.337 4.678 4.340 0.002 0.000 0.287 262 L C 0.471 177.356 176.870 0.026 0.000 1.039 262 L CA 0.545 55.396 54.840 0.018 0.000 0.829 262 L CB 1.079 43.152 42.059 0.024 0.000 1.211 262 L HN 0.650 nan 8.230 nan 0.000 0.427 263 S N 5.639 121.333 115.700 -0.009 0.000 2.473 263 S HA 0.558 5.028 4.470 0.002 0.000 0.312 263 S C -0.124 174.402 174.600 -0.123 0.000 1.087 263 S CA -0.519 57.665 58.200 -0.027 0.000 1.077 263 S CB -0.300 62.900 63.200 0.001 0.000 1.065 263 S HN 0.478 nan 8.310 nan 0.000 0.510 264 M N 4.170 123.724 119.600 -0.078 0.000 2.227 264 M HA 0.342 4.823 4.480 0.002 0.000 0.335 264 M C -0.836 175.323 176.300 -0.235 0.000 1.053 264 M CA -0.813 54.415 55.300 -0.120 0.000 0.973 264 M CB 1.610 34.241 32.600 0.053 0.000 1.623 264 M HN 0.469 nan 8.290 nan 0.000 0.434 265 D N 4.550 124.789 120.400 -0.268 0.000 2.505 265 D HA 0.194 4.835 4.640 0.002 0.000 0.242 265 D C 0.865 176.992 176.300 -0.288 0.000 1.136 265 D CA -0.433 53.394 54.000 -0.290 0.000 0.954 265 D CB -0.074 40.571 40.800 -0.258 0.000 1.002 265 D HN 0.745 nan 8.370 nan 0.000 0.512 266 I N -2.466 117.872 120.570 -0.387 0.000 2.617 266 I HA 0.021 4.192 4.170 0.002 0.000 0.256 266 I C 1.819 177.706 176.117 -0.384 0.000 1.167 266 I CA 0.083 61.131 61.300 -0.420 0.000 1.469 266 I CB -0.398 37.226 38.000 -0.626 0.000 1.098 266 I HN 0.079 nan 8.210 nan 0.000 0.436 267 F N 2.162 121.729 119.950 -0.639 0.000 2.113 267 F HA -0.083 4.445 4.527 0.002 0.000 0.297 267 F C 2.331 177.750 175.800 -0.635 0.000 1.103 267 F CA 1.625 59.030 58.000 -0.992 0.000 1.248 267 F CB -0.691 37.677 39.000 -1.053 0.000 0.999 267 F HN -0.113 nan 8.300 nan 0.000 0.475 268 V N -0.145 119.277 119.914 -0.821 0.000 2.688 268 V HA -0.268 3.853 4.120 0.002 0.000 0.256 268 V C 2.587 178.412 176.094 -0.449 0.000 1.084 268 V CA 2.214 64.081 62.300 -0.723 0.000 1.103 268 V CB -0.866 30.845 31.823 -0.187 0.000 0.688 268 V HN 0.634 nan 8.190 nan 0.000 0.480 269 S N -0.370 115.112 115.700 -0.363 0.000 2.399 269 S HA -0.215 4.256 4.470 0.002 0.000 0.231 269 S C 1.626 176.107 174.600 -0.198 0.000 1.022 269 S CA 1.958 60.021 58.200 -0.228 0.000 0.983 269 S CB -0.428 62.658 63.200 -0.191 0.000 0.803 269 S HN 0.771 nan 8.310 nan 0.000 0.480 270 D N -0.554 119.692 120.400 -0.257 0.000 2.183 270 D HA -0.014 4.627 4.640 0.002 0.000 0.203 270 D C 1.458 177.657 176.300 -0.168 0.000 0.969 270 D CA 0.852 54.764 54.000 -0.146 0.000 0.842 270 D CB -0.371 40.419 40.800 -0.015 0.000 0.957 270 D HN 0.622 nan 8.370 nan 0.000 0.484 271 Y N 1.017 121.063 120.300 -0.423 0.000 2.200 271 Y HA -0.103 4.448 4.550 0.002 0.000 0.290 271 Y C 2.017 177.813 175.900 -0.173 0.000 1.137 271 Y CA 1.303 59.225 58.100 -0.295 0.000 1.163 271 Y CB -0.176 38.059 38.460 -0.374 0.000 0.988 271 Y HN -0.104 nan 8.280 nan 0.000 0.518 272 I N -0.201 120.319 120.570 -0.083 0.000 2.179 272 I HA -0.327 3.844 4.170 0.002 0.000 0.242 272 I C 2.190 178.211 176.117 -0.161 0.000 1.088 272 I CA 1.440 62.679 61.300 -0.102 0.000 1.357 272 I CB -0.438 37.535 38.000 -0.045 0.000 1.051 272 I HN 0.236 nan 8.210 nan 0.000 0.409 273 L N 0.090 121.232 121.223 -0.136 0.000 2.156 273 L HA -0.042 4.299 4.340 0.002 0.000 0.208 273 L C 2.341 179.138 176.870 -0.122 0.000 1.095 273 L CA 1.176 55.950 54.840 -0.110 0.000 0.770 273 L CB -0.859 41.153 42.059 -0.078 0.000 0.914 273 L HN 0.310 nan 8.230 nan 0.000 0.439 274 G N -0.709 107.998 108.800 -0.156 0.000 2.682 274 G HA2 -0.077 3.884 3.960 0.002 0.000 0.221 274 G HA3 -0.077 3.884 3.960 0.002 0.000 0.221 274 G C 1.265 176.033 174.900 -0.221 0.000 1.386 274 G CA -0.102 44.909 45.100 -0.149 0.000 0.909 274 G HN 0.136 nan 8.290 nan 0.000 0.558 275 E N 0.872 120.860 120.200 -0.354 0.000 2.150 275 E HA -0.061 4.290 4.350 0.002 0.000 0.193 275 E C 2.586 178.870 176.600 -0.526 0.000 0.985 275 E CA 1.037 57.172 56.400 -0.442 0.000 0.814 275 E CB -0.425 28.927 29.700 -0.579 0.000 0.752 275 E HN 0.377 nan 8.360 nan 0.000 0.466 276 G N 1.126 109.518 108.800 -0.680 0.000 2.511 276 G HA2 -0.031 3.930 3.960 0.002 0.000 0.217 276 G HA3 -0.031 3.930 3.960 0.002 0.000 0.217 276 G C 1.706 176.480 174.900 -0.210 0.000 1.133 276 G CA 0.623 45.461 45.100 -0.438 0.000 0.792 276 G HN 0.329 nan 8.290 nan 0.000 0.539 277 A N 0.481 123.188 122.820 -0.189 0.000 1.972 277 A HA 0.040 4.361 4.320 0.002 0.000 0.219 277 A C 2.123 179.652 177.584 -0.093 0.000 1.169 277 A CA 1.905 53.871 52.037 -0.118 0.000 0.635 277 A CB -0.209 18.729 19.000 -0.103 0.000 0.810 277 A HN 0.363 nan 8.150 nan 0.000 0.446 278 K N -1.187 119.152 120.400 -0.101 0.000 2.354 278 K HA 0.349 4.670 4.320 0.002 0.000 0.194 278 K C 1.741 178.303 176.600 -0.063 0.000 1.038 278 K CA 0.603 56.848 56.287 -0.070 0.000 1.052 278 K CB 0.024 32.487 32.500 -0.061 0.000 0.861 278 K HN 0.347 nan 8.250 nan 0.000 0.535 279 A N 0.268 123.039 122.820 -0.083 0.000 2.066 279 A HA 0.113 4.434 4.320 0.002 0.000 0.218 279 A C 1.344 178.906 177.584 -0.036 0.000 1.157 279 A CA 1.326 53.331 52.037 -0.053 0.000 0.670 279 A CB -0.189 18.777 19.000 -0.057 0.000 0.804 279 A HN 0.439 nan 8.150 nan 0.000 0.453 280 G N -1.653 107.121 108.800 -0.045 0.000 2.234 280 G HA2 -0.066 3.895 3.960 0.002 0.000 0.153 280 G HA3 -0.066 3.895 3.960 0.002 0.000 0.153 280 G C -0.003 174.872 174.900 -0.041 0.000 1.013 280 G CA -0.195 44.883 45.100 -0.038 0.000 0.712 280 G HN 0.287 nan 8.290 nan 0.000 0.491 281 I N 2.553 123.095 120.570 -0.046 0.000 2.471 281 I HA 0.232 4.403 4.170 0.002 0.000 0.286 281 I C 1.309 177.398 176.117 -0.048 0.000 1.079 281 I CA -0.559 60.714 61.300 -0.045 0.000 1.398 281 I CB 0.525 38.498 38.000 -0.046 0.000 1.403 281 I HN 0.124 nan 8.210 nan 0.000 0.530 282 R N 4.181 124.654 120.500 -0.045 0.000 2.784 282 R HA -0.021 4.320 4.340 0.002 0.000 0.266 282 R C 0.897 177.170 176.300 -0.044 0.000 1.044 282 R CA -0.537 55.536 56.100 -0.044 0.000 1.151 282 R CB 0.461 30.733 30.300 -0.046 0.000 1.037 282 R HN 0.502 nan 8.270 nan 0.000 0.478 283 E N 1.604 121.780 120.200 -0.041 0.000 2.150 283 E HA -0.201 4.150 4.350 0.002 0.000 0.193 283 E C 1.554 178.131 176.600 -0.039 0.000 0.985 283 E CA 1.391 57.767 56.400 -0.039 0.000 0.814 283 E CB 0.006 29.686 29.700 -0.034 0.000 0.752 283 E HN 0.649 nan 8.360 nan 0.000 0.466 284 E N -0.620 119.558 120.200 -0.038 0.000 2.150 284 E HA -0.102 4.249 4.350 0.002 0.000 0.193 284 E C 1.756 178.331 176.600 -0.041 0.000 0.985 284 E CA 1.042 57.420 56.400 -0.037 0.000 0.814 284 E CB 0.075 29.755 29.700 -0.035 0.000 0.752 284 E HN 0.114 nan 8.360 nan 0.000 0.466 285 S N 0.522 116.196 115.700 -0.044 0.000 2.387 285 S HA -0.032 4.439 4.470 0.002 0.000 0.226 285 S C 1.932 176.496 174.600 -0.060 0.000 1.026 285 S CA 0.516 58.686 58.200 -0.050 0.000 0.972 285 S CB -0.048 63.126 63.200 -0.044 0.000 0.814 285 S HN 0.256 nan 8.310 nan 0.000 0.477 286 L N 1.570 122.759 121.223 -0.057 0.000 2.093 286 L HA -0.082 4.259 4.340 0.002 0.000 0.208 286 L C 2.063 178.899 176.870 -0.057 0.000 1.085 286 L CA 0.765 55.568 54.840 -0.061 0.000 0.755 286 L CB -0.622 41.403 42.059 -0.057 0.000 0.904 286 L HN 0.222 nan 8.230 nan 0.000 0.435 287 N N 0.370 119.041 118.700 -0.049 0.000 2.188 287 N HA -0.142 4.599 4.740 0.002 0.000 0.184 287 N C 1.724 177.205 175.510 -0.048 0.000 1.018 287 N CA 1.144 54.168 53.050 -0.042 0.000 0.858 287 N CB -0.079 38.387 38.487 -0.035 0.000 0.989 287 N HN 0.298 nan 8.380 nan 0.000 0.426 288 K N 0.316 120.680 120.400 -0.060 0.000 2.288 288 K HA -0.067 4.254 4.320 0.002 0.000 0.201 288 K C 1.518 178.048 176.600 -0.117 0.000 1.048 288 K CA 0.571 56.811 56.287 -0.078 0.000 0.956 288 K CB 0.139 32.587 32.500 -0.088 0.000 0.746 288 K HN 0.041 nan 8.250 nan 0.000 0.461 289 E N 1.383 121.516 120.200 -0.112 0.000 2.107 289 E HA -0.091 4.260 4.350 0.002 0.000 0.191 289 E C 1.661 178.200 176.600 -0.101 0.000 0.982 289 E CA 1.232 57.554 56.400 -0.131 0.000 0.809 289 E CB 0.131 29.765 29.700 -0.111 0.000 0.756 289 E HN 0.102 nan 8.360 nan 0.000 0.459 290 R N -0.589 119.871 120.500 -0.066 0.000 2.115 290 R HA -0.050 4.291 4.340 0.002 0.000 0.230 290 R C 2.009 178.300 176.300 -0.015 0.000 1.111 290 R CA 0.863 56.940 56.100 -0.039 0.000 0.976 290 R CB -0.186 30.097 30.300 -0.029 0.000 0.870 290 R HN 0.175 nan 8.270 nan 0.000 0.445 291 L N -0.447 120.773 121.223 -0.005 0.000 2.141 291 L HA -0.116 4.225 4.340 0.002 0.000 0.209 291 L C 1.984 178.940 176.870 0.143 0.000 1.094 291 L CA 1.312 56.193 54.840 0.068 0.000 0.763 291 L CB -0.054 42.046 42.059 0.069 0.000 0.908 291 L HN -0.034 nan 8.230 nan 0.000 0.437 292 V N -1.613 118.280 119.914 -0.036 0.000 2.581 292 V HA 0.109 4.230 4.120 0.002 0.000 0.240 292 V C 2.358 178.317 176.094 -0.225 0.000 1.054 292 V CA 1.163 63.322 62.300 -0.235 0.000 1.076 292 V CB -0.633 30.918 31.823 -0.453 0.000 0.748 292 V HN 0.443 nan 8.190 nan 0.000 0.474 293 G N 0.365 109.067 108.800 -0.163 0.000 2.545 293 G HA2 -0.368 3.593 3.960 0.002 0.000 0.217 293 G HA3 -0.368 3.593 3.960 0.002 0.000 0.217 293 G C 1.581 176.393 174.900 -0.146 0.000 1.218 293 G CA 1.499 46.505 45.100 -0.156 0.000 0.787 293 G HN 0.467 nan 8.290 nan 0.000 0.571 294 K N 0.375 120.731 120.400 -0.073 0.000 2.063 294 K HA -0.111 4.210 4.320 0.002 0.000 0.208 294 K C 2.446 179.004 176.600 -0.071 0.000 1.048 294 K CA 1.721 57.986 56.287 -0.036 0.000 0.928 294 K CB -0.181 32.341 32.500 0.037 0.000 0.713 294 K HN 0.257 nan 8.250 nan 0.000 0.442 295 K N 0.661 121.041 120.400 -0.034 0.000 2.211 295 K HA -0.133 4.188 4.320 0.002 0.000 0.203 295 K C 2.215 178.757 176.600 -0.098 0.000 1.050 295 K CA 1.115 57.407 56.287 0.009 0.000 0.945 295 K CB 0.083 32.694 32.500 0.185 0.000 0.732 295 K HN 0.238 nan 8.250 nan 0.000 0.451 296 Q N 0.457 120.129 119.800 -0.214 0.000 2.079 296 Q HA -0.164 4.177 4.340 0.002 0.000 0.200 296 Q C 1.704 177.550 176.000 -0.257 0.000 0.974 296 Q CA 1.285 56.941 55.803 -0.245 0.000 0.840 296 Q CB 0.120 28.696 28.738 -0.269 0.000 0.898 296 Q HN 0.304 nan 8.270 nan 0.000 0.430 297 R N 0.069 120.281 120.500 -0.480 0.000 2.115 297 R HA -0.064 4.277 4.340 0.002 0.000 0.226 297 R C 1.785 177.675 176.300 -0.683 0.000 1.100 297 R CA 1.121 56.688 56.100 -0.888 0.000 0.980 297 R CB -0.360 28.829 30.300 -1.851 0.000 0.875 297 R HN 0.378 nan 8.270 nan 0.000 0.445 298 E N 1.276 121.241 120.200 -0.392 0.000 2.051 298 E HA -0.122 4.229 4.350 0.002 0.000 0.192 298 E C 1.684 178.337 176.600 0.088 0.000 0.991 298 E CA 1.032 57.456 56.400 0.039 0.000 0.799 298 E CB -0.074 29.686 29.700 0.100 0.000 0.748 298 E HN 0.347 nan 8.360 nan 0.000 0.449 299 N N 0.331 119.050 118.700 0.032 0.000 2.331 299 N HA -0.122 4.619 4.740 0.002 0.000 0.180 299 N C 1.574 177.132 175.510 0.079 0.000 1.019 299 N CA 0.595 53.678 53.050 0.055 0.000 0.881 299 N CB -0.233 38.274 38.487 0.033 0.000 0.972 299 N HN 0.137 nan 8.380 nan 0.000 0.435 300 F N 1.472 121.378 119.950 -0.075 0.000 2.102 300 F HA -0.082 4.445 4.527 0.002 0.000 0.298 300 F C 2.437 178.285 175.800 0.080 0.000 1.105 300 F CA 1.179 59.158 58.000 -0.035 0.000 1.239 300 F CB -0.245 38.679 39.000 -0.126 0.000 0.991 300 F HN -0.088 nan 8.300 nan 0.000 0.474 301 M N 0.371 120.073 119.600 0.171 0.000 2.086 301 M HA -0.231 4.250 4.480 0.002 0.000 0.261 301 M C 2.078 178.424 176.300 0.077 0.000 1.067 301 M CA 2.203 57.608 55.300 0.176 0.000 1.116 301 M CB -0.498 32.361 32.600 0.433 0.000 1.348 301 M HN 0.307 nan 8.290 nan 0.000 0.407 302 N N 0.474 119.222 118.700 0.080 0.000 2.120 302 N HA -0.092 4.649 4.740 0.002 0.000 0.188 302 N C 1.527 177.036 175.510 -0.001 0.000 1.024 302 N CA 2.052 55.129 53.050 0.046 0.000 0.852 302 N CB -0.244 38.278 38.487 0.058 0.000 1.003 302 N HN 0.421 nan 8.380 nan 0.000 0.424 303 A N -0.790 122.016 122.820 -0.024 0.000 1.930 303 A HA -0.146 4.175 4.320 0.002 0.000 0.217 303 A C 2.154 179.698 177.584 -0.067 0.000 1.175 303 A CA 1.774 53.785 52.037 -0.043 0.000 0.627 303 A CB -1.118 17.858 19.000 -0.039 0.000 0.815 303 A HN 0.627 nan 8.150 nan 0.000 0.443 304 H N -0.172 118.759 119.070 -0.232 0.000 2.353 304 H HA -0.019 4.538 4.556 0.002 0.000 0.300 304 H C 2.216 177.479 175.328 -0.108 0.000 1.090 304 H CA 2.007 57.922 56.048 -0.221 0.000 1.327 304 H CB -0.112 29.435 29.762 -0.358 0.000 1.383 304 H HN 0.413 nan 8.280 nan 0.000 0.508 305 R N 0.038 120.427 120.500 -0.185 0.000 2.073 305 R HA -0.034 4.307 4.340 0.002 0.000 0.234 305 R C 2.479 178.685 176.300 -0.157 0.000 1.134 305 R CA 1.480 57.468 56.100 -0.188 0.000 0.952 305 R CB -0.153 30.115 30.300 -0.053 0.000 0.850 305 R HN 0.344 nan 8.270 nan 0.000 0.433 306 R N -0.564 119.878 120.500 -0.097 0.000 2.241 306 R HA -0.054 4.287 4.340 0.002 0.000 0.224 306 R C 0.922 177.176 176.300 -0.077 0.000 1.101 306 R CA 0.916 56.976 56.100 -0.066 0.000 0.995 306 R CB 0.137 30.416 30.300 -0.035 0.000 0.870 306 R HN 0.525 nan 8.270 nan 0.000 0.463 307 G N -0.593 108.138 108.800 -0.114 0.000 2.145 307 G HA2 -0.174 3.787 3.960 0.002 0.000 0.145 307 G HA3 -0.174 3.787 3.960 0.002 0.000 0.145 307 G C -0.110 174.757 174.900 -0.055 0.000 1.017 307 G CA -0.220 44.819 45.100 -0.101 0.000 0.682 307 G HN 0.454 nan 8.290 nan 0.000 0.504 308 A N 0.174 122.969 122.820 -0.043 0.000 2.327 308 A HA 0.761 5.082 4.320 0.002 0.000 0.283 308 A C 0.610 178.204 177.584 0.016 0.000 1.127 308 A CA -0.403 51.628 52.037 -0.010 0.000 0.810 308 A CB 0.339 19.334 19.000 -0.009 0.000 1.066 308 A HN 0.800 nan 8.150 nan 0.000 0.492 309 I N 2.560 123.145 120.570 0.026 0.000 2.505 309 I HA 0.096 4.267 4.170 0.002 0.000 0.287 309 I C -0.297 175.852 176.117 0.053 0.000 1.104 309 I CA 0.865 62.191 61.300 0.044 0.000 1.387 309 I CB -0.014 38.008 38.000 0.036 0.000 1.404 309 I HN 0.406 nan 8.210 nan 0.000 0.528 310 I N 6.236 126.852 120.570 0.076 0.000 2.436 310 I HA 0.301 4.472 4.170 0.002 0.000 0.289 310 I C 0.392 176.585 176.117 0.127 0.000 1.010 310 I CA -0.431 60.928 61.300 0.098 0.000 1.098 310 I CB 1.951 40.010 38.000 0.099 0.000 1.266 310 I HN 0.589 nan 8.210 nan 0.000 0.434 311 T N 1.855 116.479 114.554 0.116 0.000 2.936 311 T HA 0.437 4.788 4.350 0.002 0.000 0.282 311 T C -0.442 174.368 174.700 0.182 0.000 1.003 311 T CA -0.567 61.612 62.100 0.133 0.000 1.005 311 T CB 1.513 70.426 68.868 0.075 0.000 1.097 311 T HN 0.250 nan 8.240 nan 0.000 0.532 312 F N 1.618 121.603 119.950 0.057 0.000 2.439 312 F HA 0.554 5.082 4.527 0.002 0.000 0.356 312 F C 0.503 176.334 175.800 0.050 0.000 1.161 312 F CA -0.280 57.741 58.000 0.035 0.000 1.151 312 F CB -0.403 38.627 39.000 0.050 0.000 1.222 312 F HN 0.877 nan 8.300 nan 0.000 0.558 313 G N 2.815 111.444 108.800 -0.286 0.000 2.666 313 G HA2 0.406 4.367 3.960 0.002 0.000 0.303 313 G HA3 0.406 4.367 3.960 0.002 0.000 0.303 313 G C 0.166 174.832 174.900 -0.391 0.000 1.412 313 G CA -0.185 44.790 45.100 -0.208 0.000 0.979 313 G HN 0.592 nan 8.290 nan 0.000 0.507 314 T N -1.344 113.037 114.554 -0.288 0.000 2.969 314 T HA 0.168 4.519 4.350 0.002 0.000 0.250 314 T C 0.725 175.451 174.700 0.044 0.000 1.021 314 T CA 0.785 62.781 62.100 -0.173 0.000 1.003 314 T CB 0.199 69.059 68.868 -0.013 0.000 1.040 314 T HN 0.514 nan 8.240 nan 0.000 0.492 315 D N 1.692 122.081 120.400 -0.017 0.000 2.716 315 D HA -0.125 4.516 4.640 0.002 0.000 0.239 315 D C 0.172 176.412 176.300 -0.099 0.000 1.125 315 D CA 0.729 54.781 54.000 0.088 0.000 0.681 315 D CB -1.471 39.349 40.800 0.032 0.000 1.070 315 D HN 0.875 nan 8.370 nan 0.000 0.432 316 A N -0.344 122.260 122.820 -0.360 0.000 2.520 316 A HA 0.539 4.860 4.320 0.002 0.000 0.245 316 A C 1.713 178.817 177.584 -0.801 0.000 1.072 316 A CA 1.425 52.802 52.037 -1.100 0.000 0.761 316 A CB 0.593 19.100 19.000 -0.823 0.000 1.004 316 A HN 1.112 nan 8.150 nan 0.000 0.499 317 G N 1.357 109.482 108.800 -1.124 0.000 3.033 317 G HA2 -0.201 3.760 3.960 0.002 0.000 0.196 317 G HA3 -0.201 3.760 3.960 0.002 0.000 0.196 317 G C 1.010 175.648 174.900 -0.437 0.000 1.078 317 G CA 0.236 45.000 45.100 -0.560 0.000 0.805 317 G HN 0.557 nan 8.290 nan 0.000 0.472 318 I N 1.561 121.890 120.570 -0.401 0.000 2.110 318 I HA 0.147 4.318 4.170 0.002 0.000 0.236 318 I C 1.887 177.717 176.117 -0.479 0.000 1.068 318 I CA 1.455 62.596 61.300 -0.264 0.000 1.333 318 I CB -0.505 37.434 38.000 -0.102 0.000 1.054 318 I HN 0.357 nan 8.210 nan 0.000 0.402 319 F N 0.912 120.399 119.950 -0.772 0.000 2.362 319 F HA 0.424 4.952 4.527 0.002 0.000 0.311 319 F C -0.054 175.394 175.800 -0.587 0.000 1.161 319 F CA -1.412 55.909 58.000 -1.131 0.000 1.085 319 F CB -0.279 38.125 39.000 -0.992 0.000 1.311 319 F HN -0.146 nan 8.300 nan 0.000 0.524 320 D N 0.348 120.612 120.400 -0.226 0.000 2.424 320 D HA 0.063 4.704 4.640 0.002 0.000 0.244 320 D C -0.141 176.008 176.300 -0.252 0.000 1.134 320 D CA 0.226 54.127 54.000 -0.164 0.000 0.881 320 D CB 0.049 40.889 40.800 0.066 0.000 1.191 320 D HN 0.389 nan 8.370 nan 0.000 0.445 321 H N 1.463 120.432 119.070 -0.169 0.000 2.929 321 H HA 0.320 4.877 4.556 0.002 0.000 0.317 321 H C 1.476 176.802 175.328 -0.004 0.000 1.031 321 H CA 0.973 56.937 56.048 -0.140 0.000 1.466 321 H CB 1.048 30.744 29.762 -0.110 0.000 1.482 321 H HN 0.749 nan 8.280 nan 0.000 0.561 322 G N 3.722 112.596 108.800 0.124 0.000 2.391 322 G HA2 -0.236 3.725 3.960 0.002 0.000 0.204 322 G HA3 -0.236 3.725 3.960 0.002 0.000 0.204 322 G C 0.631 175.642 174.900 0.186 0.000 1.012 322 G CA -0.070 45.124 45.100 0.156 0.000 0.651 322 G HN 0.524 nan 8.290 nan 0.000 0.494 323 D N 1.480 122.012 120.400 0.220 0.000 2.344 323 D HA 0.151 4.792 4.640 0.002 0.000 0.242 323 D C 1.790 178.191 176.300 0.168 0.000 1.159 323 D CA 0.125 54.249 54.000 0.206 0.000 0.859 323 D CB -0.161 40.784 40.800 0.242 0.000 0.925 323 D HN 0.431 nan 8.370 nan 0.000 0.510 324 N N 1.049 119.880 118.700 0.219 0.000 2.166 324 N HA -0.122 4.619 4.740 0.002 0.000 0.186 324 N C 1.734 177.345 175.510 0.169 0.000 1.019 324 N CA 1.050 54.176 53.050 0.127 0.000 0.856 324 N CB -0.212 38.047 38.487 -0.381 0.000 0.993 324 N HN 0.154 nan 8.380 nan 0.000 0.426 325 A N 0.857 123.898 122.820 0.367 0.000 2.172 325 A HA -0.065 4.256 4.320 0.002 0.000 0.216 325 A C 1.821 179.546 177.584 0.234 0.000 1.154 325 A CA 0.847 53.184 52.037 0.500 0.000 0.701 325 A CB -0.326 19.015 19.000 0.568 0.000 0.789 325 A HN 0.197 nan 8.150 nan 0.000 0.465 326 K N -0.558 119.758 120.400 -0.140 0.000 2.281 326 K HA -0.211 4.110 4.320 0.002 0.000 0.203 326 K C 2.079 178.446 176.600 -0.389 0.000 1.046 326 K CA 1.459 57.522 56.287 -0.373 0.000 0.938 326 K CB -0.075 31.903 32.500 -0.870 0.000 0.737 326 K HN 0.717 nan 8.250 nan 0.000 0.458 327 Q N -0.054 119.473 119.800 -0.455 0.000 2.230 327 Q HA -0.109 4.232 4.340 0.002 0.000 0.202 327 Q C 1.432 177.507 176.000 0.125 0.000 0.963 327 Q CA 0.943 56.590 55.803 -0.261 0.000 0.866 327 Q CB 0.051 28.513 28.738 -0.460 0.000 0.931 327 Q HN 0.171 nan 8.270 nan 0.000 0.452 328 F N 0.386 120.521 119.950 0.307 0.000 2.126 328 F HA -0.208 4.320 4.527 0.002 0.000 0.299 328 F C 2.379 178.291 175.800 0.186 0.000 1.096 328 F CA 1.250 59.391 58.000 0.236 0.000 1.255 328 F CB -0.898 38.159 39.000 0.095 0.000 0.997 328 F HN 0.196 nan 8.300 nan 0.000 0.479 329 A N -0.949 122.081 122.820 0.350 0.000 1.908 329 A HA -0.235 4.086 4.320 0.002 0.000 0.218 329 A C 2.047 179.747 177.584 0.195 0.000 1.181 329 A CA 1.605 53.769 52.037 0.211 0.000 0.627 329 A CB -1.459 17.619 19.000 0.130 0.000 0.818 329 A HN 0.477 nan 8.150 nan 0.000 0.445 330 Y N -1.565 118.819 120.300 0.138 0.000 2.352 330 Y HA -0.101 4.450 4.550 0.002 0.000 0.292 330 Y C 2.505 178.539 175.900 0.223 0.000 1.136 330 Y CA 1.437 59.654 58.100 0.194 0.000 1.227 330 Y CB -0.248 38.297 38.460 0.141 0.000 0.991 330 Y HN 0.293 nan 8.280 nan 0.000 0.545 331 M N -0.531 119.266 119.600 0.328 0.000 2.156 331 M HA -0.142 4.338 4.480 0.002 0.000 0.264 331 M C 2.239 178.753 176.300 0.356 0.000 1.067 331 M CA 1.324 56.805 55.300 0.301 0.000 1.131 331 M CB -0.087 32.712 32.600 0.331 0.000 1.368 331 M HN 0.236 nan 8.290 nan 0.000 0.416 332 V N -2.538 117.535 119.914 0.265 0.000 2.548 332 V HA -0.148 3.973 4.120 0.002 0.000 0.249 332 V C 1.832 178.009 176.094 0.138 0.000 1.055 332 V CA 1.947 64.356 62.300 0.182 0.000 1.065 332 V CB -1.108 30.789 31.823 0.124 0.000 0.681 332 V HN 0.585 nan 8.190 nan 0.000 0.462 333 E N -0.366 119.898 120.200 0.107 0.000 2.204 333 E HA -0.197 4.154 4.350 0.002 0.000 0.194 333 E C 1.206 177.733 176.600 -0.121 0.000 0.989 333 E CA 1.450 57.815 56.400 -0.059 0.000 0.824 333 E CB -0.117 29.494 29.700 -0.149 0.000 0.756 333 E HN 0.837 nan 8.360 nan 0.000 0.477 334 W N -0.251 121.150 121.300 0.168 0.000 3.086 334 W HA 0.349 5.010 4.660 0.002 0.000 0.436 334 W C 0.808 177.507 176.519 0.301 0.000 0.939 334 W CA 0.348 57.846 57.345 0.256 0.000 2.108 334 W CB 1.023 30.675 29.460 0.321 0.000 1.093 334 W HN 0.229 nan 8.180 nan 0.000 0.783 335 G N -0.383 108.612 108.800 0.325 0.000 2.192 335 G HA2 -0.223 3.738 3.960 0.002 0.000 0.193 335 G HA3 -0.223 3.738 3.960 0.002 0.000 0.193 335 G C 0.113 175.111 174.900 0.164 0.000 0.999 335 G CA -0.686 44.555 45.100 0.235 0.000 0.659 335 G HN 0.101 nan 8.290 nan 0.000 0.503 336 M N 2.077 121.737 119.600 0.100 0.000 2.409 336 M HA 0.472 4.953 4.480 0.002 0.000 0.329 336 M C 1.166 177.513 176.300 0.079 0.000 1.180 336 M CA -0.170 55.115 55.300 -0.026 0.000 1.053 336 M CB 1.426 33.997 32.600 -0.048 0.000 1.586 336 M HN 0.360 nan 8.290 nan 0.000 0.461 337 T N -1.072 113.531 114.554 0.082 0.000 2.899 337 T HA 0.246 4.597 4.350 0.002 0.000 0.295 337 T C -2.153 172.584 174.700 0.063 0.000 1.033 337 T CA -1.553 60.589 62.100 0.070 0.000 1.084 337 T CB 0.732 69.638 68.868 0.064 0.000 0.979 337 T HN 0.367 nan 8.240 nan 0.000 0.532 338 P HA -0.150 nan 4.420 nan 0.000 0.218 338 P C 1.660 178.961 177.300 0.002 0.000 1.154 338 P CA 0.588 63.702 63.100 0.022 0.000 0.872 338 P CB -0.067 31.630 31.700 -0.006 0.000 0.790 339 L N 0.187 121.412 121.223 0.003 0.000 2.012 339 L HA -0.182 4.159 4.340 0.002 0.000 0.210 339 L C 2.085 178.971 176.870 0.027 0.000 1.073 339 L CA 1.959 56.797 54.840 -0.002 0.000 0.748 339 L CB -1.341 40.718 42.059 0.000 0.000 0.891 339 L HN -0.049 nan 8.230 nan 0.000 0.431 340 E N -0.634 119.600 120.200 0.055 0.000 2.153 340 E HA -0.211 4.140 4.350 0.002 0.000 0.194 340 E C 2.134 178.796 176.600 0.102 0.000 0.988 340 E CA 1.040 57.486 56.400 0.078 0.000 0.811 340 E CB -0.262 29.487 29.700 0.082 0.000 0.746 340 E HN 0.680 nan 8.360 nan 0.000 0.466 341 A N 0.819 123.718 122.820 0.133 0.000 1.930 341 A HA -0.129 4.192 4.320 0.002 0.000 0.217 341 A C 2.089 179.836 177.584 0.271 0.000 1.175 341 A CA 0.933 53.127 52.037 0.260 0.000 0.627 341 A CB -0.374 18.830 19.000 0.341 0.000 0.815 341 A HN 0.139 nan 8.150 nan 0.000 0.443 342 I N -0.867 119.748 120.570 0.076 0.000 2.500 342 I HA -0.218 3.953 4.170 0.002 0.000 0.252 342 I C 2.608 178.737 176.117 0.020 0.000 1.142 342 I CA 0.933 62.207 61.300 -0.045 0.000 1.451 342 I CB -0.326 37.562 38.000 -0.187 0.000 1.093 342 I HN 0.376 nan 8.210 nan 0.000 0.430 343 Q N 0.802 120.629 119.800 0.045 0.000 2.119 343 Q HA -0.136 4.205 4.340 0.002 0.000 0.201 343 Q C 2.432 178.478 176.000 0.077 0.000 0.972 343 Q CA 1.565 57.398 55.803 0.050 0.000 0.847 343 Q CB -0.206 28.564 28.738 0.053 0.000 0.903 343 Q HN 0.578 nan 8.270 nan 0.000 0.433 344 A N -0.250 122.647 122.820 0.129 0.000 2.121 344 A HA -0.087 4.234 4.320 0.002 0.000 0.218 344 A C 1.973 179.667 177.584 0.184 0.000 1.154 344 A CA 1.395 53.534 52.037 0.170 0.000 0.679 344 A CB -0.106 19.044 19.000 0.251 0.000 0.795 344 A HN 0.204 nan 8.150 nan 0.000 0.458 345 S N -1.920 113.867 115.700 0.146 0.000 2.554 345 S HA 0.123 4.594 4.470 0.002 0.000 0.226 345 S C 1.341 175.967 174.600 0.043 0.000 0.980 345 S CA 0.945 59.208 58.200 0.105 0.000 0.939 345 S CB -0.155 63.019 63.200 -0.043 0.000 0.832 345 S HN 0.808 nan 8.310 nan 0.000 0.486 346 T N -0.290 114.276 114.554 0.020 0.000 3.431 346 T HA 0.244 4.595 4.350 0.002 0.000 0.207 346 T C 1.674 176.374 174.700 -0.000 0.000 0.979 346 T CA 0.457 62.561 62.100 0.006 0.000 1.141 346 T CB -0.943 67.927 68.868 0.003 0.000 1.278 346 T HN 0.254 nan 8.240 nan 0.000 0.334 347 I N 0.514 121.095 120.570 0.017 0.000 2.353 347 I HA 0.265 4.436 4.170 0.002 0.000 0.248 347 I C 2.439 178.554 176.117 -0.003 0.000 1.119 347 I CA 1.059 62.376 61.300 0.028 0.000 1.417 347 I CB -0.452 37.573 38.000 0.043 0.000 1.078 347 I HN 0.022 nan 8.210 nan 0.000 0.421 348 K N 1.643 122.038 120.400 -0.008 0.000 2.057 348 K HA -0.082 4.239 4.320 0.002 0.000 0.206 348 K C 2.287 178.821 176.600 -0.109 0.000 1.050 348 K CA 2.326 58.601 56.287 -0.020 0.000 0.935 348 K CB -0.972 31.544 32.500 0.025 0.000 0.715 348 K HN 0.644 nan 8.250 nan 0.000 0.439 349 T N -1.297 113.134 114.554 -0.205 0.000 2.777 349 T HA -0.073 4.278 4.350 0.002 0.000 0.266 349 T C 2.054 176.300 174.700 -0.756 0.000 1.040 349 T CA 1.140 62.888 62.100 -0.586 0.000 1.141 349 T CB -0.564 67.901 68.868 -0.672 0.000 0.868 349 T HN 0.116 nan 8.240 nan 0.000 0.444 350 A N 1.938 124.550 122.820 -0.347 0.000 1.908 350 A HA -0.110 4.211 4.320 0.002 0.000 0.218 350 A C 2.624 180.180 177.584 -0.046 0.000 1.181 350 A CA 2.286 54.243 52.037 -0.133 0.000 0.627 350 A CB -1.549 17.450 19.000 -0.002 0.000 0.818 350 A HN 0.571 nan 8.150 nan 0.000 0.445 351 T N 0.002 114.528 114.554 -0.048 0.000 2.737 351 T HA -0.118 4.233 4.350 0.002 0.000 0.265 351 T C 1.845 176.558 174.700 0.022 0.000 1.038 351 T CA 1.405 63.506 62.100 0.002 0.000 1.144 351 T CB -0.421 68.451 68.868 0.007 0.000 0.866 351 T HN 0.334 nan 8.240 nan 0.000 0.434 352 L N 0.722 121.932 121.223 -0.022 0.000 2.042 352 L HA -0.033 4.308 4.340 0.002 0.000 0.210 352 L C 1.789 178.807 176.870 0.247 0.000 1.076 352 L CA 1.813 56.692 54.840 0.065 0.000 0.749 352 L CB -0.890 41.180 42.059 0.018 0.000 0.893 352 L HN 0.129 nan 8.230 nan 0.000 0.432 353 F N 0.691 120.670 119.950 0.049 0.000 2.456 353 F HA 0.277 4.805 4.527 0.002 0.000 0.298 353 F C 2.118 177.937 175.800 0.032 0.000 1.104 353 F CA 0.323 58.348 58.000 0.041 0.000 1.435 353 F CB -1.398 37.628 39.000 0.044 0.000 1.078 353 F HN 0.274 nan 8.300 nan 0.000 0.546 354 G N 1.200 110.124 108.800 0.208 0.000 2.176 354 G HA2 -0.304 3.657 3.960 0.002 0.000 0.252 354 G HA3 -0.304 3.657 3.960 0.002 0.000 0.252 354 G C 0.056 175.013 174.900 0.094 0.000 1.024 354 G CA 0.143 45.313 45.100 0.115 0.000 0.755 354 G HN 0.338 nan 8.290 nan 0.000 0.507 355 I N -0.060 120.579 120.570 0.115 0.000 2.378 355 I HA 0.525 4.696 4.170 0.002 0.000 0.291 355 I C 0.411 176.533 176.117 0.007 0.000 0.992 355 I CA -0.985 60.356 61.300 0.068 0.000 1.154 355 I CB 1.680 39.747 38.000 0.112 0.000 1.315 355 I HN 0.087 nan 8.210 nan 0.000 0.448 356 E N 3.995 124.162 120.200 -0.056 0.000 2.312 356 E HA 0.291 4.641 4.350 0.002 0.000 0.259 356 E C 0.158 176.575 176.600 -0.306 0.000 1.122 356 E CA -0.013 56.291 56.400 -0.160 0.000 0.922 356 E CB 0.477 30.088 29.700 -0.148 0.000 1.109 356 E HN 0.533 nan 8.360 nan 0.000 0.442 357 N N -0.486 117.777 118.700 -0.728 0.000 2.800 357 N HA -0.192 4.548 4.740 0.002 0.000 0.250 357 N C -0.971 174.212 175.510 -0.545 0.000 1.078 357 N CA 1.536 53.929 53.050 -1.095 0.000 0.804 357 N CB -1.734 36.444 38.487 -0.514 0.000 1.135 357 N HN 0.478 nan 8.380 nan 0.000 0.565 358 I N -6.752 113.684 120.570 -0.223 0.000 3.042 358 I HA 0.761 4.932 4.170 0.002 0.000 0.310 358 I C 1.403 177.680 176.117 0.267 0.000 1.117 358 I CA -0.268 61.098 61.300 0.111 0.000 1.003 358 I CB 1.862 39.912 38.000 0.083 0.000 1.228 358 I HN -0.036 nan 8.210 nan 0.000 0.443 359 G N 1.605 110.541 108.800 0.226 0.000 2.176 359 G HA2 -0.200 3.761 3.960 0.002 0.000 0.253 359 G HA3 -0.200 3.761 3.960 0.002 0.000 0.253 359 G C -0.059 174.928 174.900 0.144 0.000 0.979 359 G CA 0.168 45.363 45.100 0.160 0.000 0.641 359 G HN 0.802 nan 8.290 nan 0.000 0.530 360 Q N -0.639 119.277 119.800 0.194 0.000 2.331 360 Q HA 0.587 4.928 4.340 0.002 0.000 0.272 360 Q C -0.256 175.688 176.000 -0.094 0.000 1.062 360 Q CA -0.947 54.830 55.803 -0.044 0.000 0.806 360 Q CB 2.134 30.661 28.738 -0.352 0.000 1.312 360 Q HN 0.318 nan 8.270 nan 0.000 0.431 361 I N 2.717 123.238 120.570 -0.082 0.000 2.357 361 I HA 0.192 4.363 4.170 0.002 0.000 0.300 361 I C -0.036 175.950 176.117 -0.218 0.000 1.159 361 I CA 0.441 61.667 61.300 -0.124 0.000 1.339 361 I CB -0.165 37.764 38.000 -0.118 0.000 1.458 361 I HN 0.315 nan 8.210 nan 0.000 0.577 362 K N 4.738 124.968 120.400 -0.282 0.000 2.556 362 K HA 0.382 4.703 4.320 0.002 0.000 0.274 362 K C -0.918 175.603 176.600 -0.132 0.000 0.966 362 K CA -0.804 55.285 56.287 -0.329 0.000 0.865 362 K CB 2.141 34.183 32.500 -0.763 0.000 1.444 362 K HN 0.347 nan 8.250 nan 0.000 0.433 363 E N 0.102 120.268 120.200 -0.057 0.000 2.376 363 E HA 0.193 4.544 4.350 0.002 0.000 0.266 363 E C 0.633 177.325 176.600 0.155 0.000 1.009 363 E CA 1.312 57.735 56.400 0.038 0.000 0.902 363 E CB 0.766 30.478 29.700 0.021 0.000 0.972 363 E HN 0.838 nan 8.360 nan 0.000 0.439 364 G N 3.308 112.206 108.800 0.163 0.000 2.284 364 G HA2 -0.310 3.651 3.960 0.002 0.000 0.230 364 G HA3 -0.310 3.651 3.960 0.002 0.000 0.230 364 G C 0.153 175.191 174.900 0.230 0.000 1.021 364 G CA -0.406 44.804 45.100 0.184 0.000 0.619 364 G HN 0.506 nan 8.290 nan 0.000 0.510 365 F N 2.129 122.086 119.950 0.012 0.000 2.490 365 F HA 0.396 4.924 4.527 0.002 0.000 0.336 365 F C 0.964 176.776 175.800 0.019 0.000 1.178 365 F CA -0.464 57.546 58.000 0.017 0.000 1.301 365 F CB 0.437 39.445 39.000 0.013 0.000 1.175 365 F HN -0.023 nan 8.300 nan 0.000 0.593 366 D N 1.145 121.629 120.400 0.140 0.000 2.443 366 D HA 0.153 4.793 4.640 0.002 0.000 0.239 366 D C -0.036 176.336 176.300 0.119 0.000 1.136 366 D CA 0.133 54.192 54.000 0.098 0.000 0.879 366 D CB 0.984 41.820 40.800 0.061 0.000 1.195 366 D HN 0.521 nan 8.370 nan 0.000 0.443 367 A N 2.598 125.475 122.820 0.094 0.000 3.077 367 A HA 0.082 4.403 4.320 0.002 0.000 0.255 367 A C -0.426 177.201 177.584 0.072 0.000 1.728 367 A CA -0.323 51.764 52.037 0.084 0.000 1.383 367 A CB -0.355 18.695 19.000 0.084 0.000 1.097 367 A HN 0.243 nan 8.150 nan 0.000 0.634 368 D N 1.157 121.602 120.400 0.075 0.000 2.485 368 D HA 0.459 5.100 4.640 0.002 0.000 0.221 368 D C -0.560 175.765 176.300 0.042 0.000 1.112 368 D CA 0.466 54.500 54.000 0.056 0.000 0.911 368 D CB 0.750 41.589 40.800 0.066 0.000 1.019 368 D HN 0.383 nan 8.370 nan 0.000 0.516 369 I N 1.365 121.952 120.570 0.028 0.000 2.498 369 I HA 0.274 4.445 4.170 0.002 0.000 0.290 369 I C -0.585 175.554 176.117 0.037 0.000 1.032 369 I CA -0.933 60.402 61.300 0.057 0.000 1.073 369 I CB 2.602 40.674 38.000 0.120 0.000 1.251 369 I HN -0.119 nan 8.210 nan 0.000 0.426 370 V N 4.888 124.833 119.914 0.052 0.000 2.448 370 V HA 0.612 4.733 4.120 0.002 0.000 0.295 370 V C 0.412 176.600 176.094 0.156 0.000 1.025 370 V CA -0.542 61.785 62.300 0.045 0.000 0.859 370 V CB 1.689 33.478 31.823 -0.055 0.000 0.988 370 V HN 0.855 nan 8.190 nan 0.000 0.431 371 G N 3.051 112.036 108.800 0.307 0.000 2.332 371 G HA2 0.585 4.546 3.960 0.002 0.000 0.310 371 G HA3 0.585 4.546 3.960 0.002 0.000 0.310 371 G C -1.164 173.807 174.900 0.118 0.000 1.123 371 G CA -0.351 44.889 45.100 0.233 0.000 0.873 371 G HN 0.587 nan 8.290 nan 0.000 0.460 372 V N 3.298 123.241 119.914 0.047 0.000 2.962 372 V HA 0.385 4.506 4.120 0.002 0.000 0.313 372 V C 0.932 177.028 176.094 0.003 0.000 1.099 372 V CA -0.724 61.584 62.300 0.014 0.000 0.971 372 V CB 1.973 33.779 31.823 -0.028 0.000 1.028 372 V HN 0.737 nan 8.190 nan 0.000 0.430 373 I N 2.170 122.741 120.570 0.002 0.000 2.094 373 I HA -0.050 4.121 4.170 0.002 0.000 0.234 373 I C 1.157 177.267 176.117 -0.012 0.000 1.063 373 I CA 1.179 62.479 61.300 -0.001 0.000 1.328 373 I CB -0.039 37.964 38.000 0.005 0.000 1.058 373 I HN 0.685 nan 8.210 nan 0.000 0.400 374 E N 0.917 121.107 120.200 -0.017 0.000 2.359 374 E HA 0.117 4.468 4.350 0.002 0.000 0.255 374 E C -0.087 176.493 176.600 -0.034 0.000 1.191 374 E CA -0.698 55.688 56.400 -0.023 0.000 0.952 374 E CB 0.367 30.055 29.700 -0.021 0.000 1.152 374 E HN 0.155 nan 8.360 nan 0.000 0.496 375 N N 1.371 120.049 118.700 -0.037 0.000 2.470 375 N HA 0.041 4.782 4.740 0.002 0.000 0.268 375 N C -1.985 173.490 175.510 -0.058 0.000 1.136 375 N CA -1.415 51.606 53.050 -0.047 0.000 0.961 375 N CB 0.999 39.459 38.487 -0.044 0.000 1.067 375 N HN 0.138 nan 8.380 nan 0.000 0.468 376 P HA -0.003 nan 4.420 nan 0.000 0.225 376 P C 1.228 178.471 177.300 -0.094 0.000 1.156 376 P CA 0.524 63.558 63.100 -0.110 0.000 0.787 376 P CB 0.428 32.032 31.700 -0.159 0.000 0.802 377 L N -1.124 120.056 121.223 -0.073 0.000 2.240 377 L HA 0.055 4.396 4.340 0.002 0.000 0.211 377 L C 2.380 179.227 176.870 -0.038 0.000 1.106 377 L CA 1.215 56.023 54.840 -0.053 0.000 0.793 377 L CB -1.310 40.720 42.059 -0.048 0.000 0.927 377 L HN -0.091 nan 8.230 nan 0.000 0.446 378 A N -0.627 122.170 122.820 -0.038 0.000 1.843 378 A HA -0.034 4.287 4.320 0.002 0.000 0.213 378 A C 1.074 178.643 177.584 -0.025 0.000 1.202 378 A CA 1.003 53.023 52.037 -0.029 0.000 0.607 378 A CB -0.306 18.677 19.000 -0.028 0.000 0.847 378 A HN 0.403 nan 8.150 nan 0.000 0.445 379 N N -1.047 117.635 118.700 -0.030 0.000 2.531 379 N HA 0.377 5.118 4.740 0.002 0.000 0.268 379 N C -0.097 175.389 175.510 -0.039 0.000 1.023 379 N CA -0.377 52.658 53.050 -0.024 0.000 0.896 379 N CB 0.981 39.457 38.487 -0.018 0.000 1.233 379 N HN 0.207 nan 8.380 nan 0.000 0.512 380 I N 2.735 123.286 120.570 -0.032 0.000 2.676 380 I HA 0.012 4.183 4.170 0.002 0.000 0.259 380 I C 1.522 177.615 176.117 -0.040 0.000 1.194 380 I CA 0.644 61.906 61.300 -0.063 0.000 1.473 380 I CB 0.191 38.175 38.000 -0.026 0.000 1.096 380 I HN 0.514 nan 8.210 nan 0.000 0.443 381 R N -0.241 120.263 120.500 0.007 0.000 2.339 381 R HA -0.038 4.303 4.340 0.002 0.000 0.199 381 R C 1.648 177.959 176.300 0.018 0.000 1.018 381 R CA 1.168 57.290 56.100 0.036 0.000 1.036 381 R CB -0.313 30.013 30.300 0.042 0.000 0.899 381 R HN 0.405 nan 8.270 nan 0.000 0.473 382 T N 0.657 115.200 114.554 -0.018 0.000 2.951 382 T HA -0.036 4.315 4.350 0.002 0.000 0.268 382 T C 1.751 176.437 174.700 -0.024 0.000 1.073 382 T CA 0.665 62.753 62.100 -0.019 0.000 1.134 382 T CB -0.002 68.844 68.868 -0.037 0.000 0.884 382 T HN 0.204 nan 8.240 nan 0.000 0.479 383 L N 0.910 122.094 121.223 -0.064 0.000 2.265 383 L HA -0.055 4.286 4.340 0.002 0.000 0.215 383 L C 2.525 179.435 176.870 0.068 0.000 1.117 383 L CA 1.185 55.979 54.840 -0.077 0.000 0.782 383 L CB -0.717 41.166 42.059 -0.294 0.000 0.914 383 L HN 0.360 nan 8.230 nan 0.000 0.441 384 E N 0.138 120.398 120.200 0.099 0.000 2.338 384 E HA -0.141 4.210 4.350 0.002 0.000 0.197 384 E C 0.593 177.253 176.600 0.100 0.000 1.007 384 E CA 0.469 56.944 56.400 0.124 0.000 0.849 384 E CB 0.166 29.927 29.700 0.101 0.000 0.774 384 E HN 0.368 nan 8.360 nan 0.000 0.506 385 E N 1.049 121.291 120.200 0.070 0.000 2.761 385 E HA 0.131 4.482 4.350 0.002 0.000 0.266 385 E C -0.943 175.686 176.600 0.049 0.000 1.097 385 E CA -0.440 55.999 56.400 0.065 0.000 0.773 385 E CB 1.154 30.888 29.700 0.057 0.000 1.453 385 E HN -0.003 nan 8.360 nan 0.000 0.388 386 V N 0.635 120.580 119.914 0.052 0.000 2.834 386 V HA 0.719 4.840 4.120 0.002 0.000 0.301 386 V C 0.698 176.828 176.094 0.061 0.000 1.066 386 V CA 0.535 62.859 62.300 0.041 0.000 1.052 386 V CB 1.512 33.347 31.823 0.020 0.000 1.021 386 V HN 0.592 nan 8.190 nan 0.000 0.480 387 A N 3.003 125.872 122.820 0.082 0.000 2.259 387 A HA 0.572 4.893 4.320 0.002 0.000 0.213 387 A C 0.280 177.976 177.584 0.187 0.000 1.209 387 A CA 0.176 52.277 52.037 0.107 0.000 0.910 387 A CB 0.092 19.145 19.000 0.088 0.000 0.946 387 A HN 1.140 nan 8.150 nan 0.000 0.497 388 F N -0.014 119.936 119.950 -0.001 0.000 2.574 388 F HA 0.599 5.127 4.527 0.002 0.000 0.313 388 F C -1.531 174.270 175.800 0.002 0.000 1.130 388 F CA -1.086 56.910 58.000 -0.005 0.000 0.936 388 F CB 2.042 41.029 39.000 -0.021 0.000 1.219 388 F HN -0.177 nan 8.300 nan 0.000 0.445 389 V N 7.595 127.125 119.914 -0.640 0.000 2.525 389 V HA 0.464 4.585 4.120 0.002 0.000 0.299 389 V C -0.580 175.102 176.094 -0.687 0.000 1.034 389 V CA -0.627 61.375 62.300 -0.497 0.000 0.863 389 V CB 1.710 33.435 31.823 -0.164 0.000 0.999 389 V HN 0.895 nan 8.190 nan 0.000 0.423 390 M N 5.185 124.441 119.600 -0.573 0.000 2.253 390 M HA 0.571 5.052 4.480 0.002 0.000 0.314 390 M C -0.999 175.278 176.300 -0.039 0.000 1.019 390 M CA -0.499 54.614 55.300 -0.312 0.000 0.932 390 M CB 1.479 33.908 32.600 -0.285 0.000 1.606 390 M HN 0.627 nan 8.290 nan 0.000 0.430 391 K N 4.262 124.748 120.400 0.143 0.000 2.413 391 K HA 0.276 4.597 4.320 0.002 0.000 0.257 391 K C -0.722 175.986 176.600 0.180 0.000 0.946 391 K CA -0.027 56.355 56.287 0.158 0.000 0.823 391 K CB 1.036 33.605 32.500 0.116 0.000 1.109 391 K HN 0.894 nan 8.250 nan 0.000 0.427 392 E N 2.269 122.534 120.200 0.109 0.000 2.360 392 E HA -0.261 4.090 4.350 0.002 0.000 0.238 392 E C 0.412 177.066 176.600 0.090 0.000 1.186 392 E CA 0.700 57.158 56.400 0.096 0.000 0.719 392 E CB -1.412 28.347 29.700 0.099 0.000 1.236 392 E HN 1.169 nan 8.360 nan 0.000 0.386 393 G N -0.125 108.719 108.800 0.073 0.000 2.162 393 G HA2 -0.363 3.598 3.960 0.002 0.000 0.260 393 G HA3 -0.363 3.598 3.960 0.002 0.000 0.260 393 G C 0.098 175.008 174.900 0.016 0.000 0.976 393 G CA 0.753 45.900 45.100 0.079 0.000 0.655 393 G HN 0.238 nan 8.290 nan 0.000 0.533 394 K N 0.124 120.483 120.400 -0.067 0.000 2.244 394 K HA 0.577 4.898 4.320 0.002 0.000 0.260 394 K C -0.181 176.143 176.600 -0.461 0.000 0.951 394 K CA -0.766 55.361 56.287 -0.267 0.000 0.826 394 K CB 2.917 35.214 32.500 -0.338 0.000 1.108 394 K HN 0.216 nan 8.250 nan 0.000 0.433 395 V N 4.964 124.567 119.914 -0.518 0.000 2.455 395 V HA 0.103 4.224 4.120 0.002 0.000 0.273 395 V C -0.472 175.323 176.094 -0.499 0.000 1.045 395 V CA 0.407 62.428 62.300 -0.466 0.000 0.976 395 V CB 0.091 31.724 31.823 -0.317 0.000 0.993 395 V HN 0.749 nan 8.190 nan 0.000 0.475 396 Y N 4.514 124.680 120.300 -0.222 0.000 2.462 396 Y HA 0.444 4.996 4.550 0.002 0.000 0.253 396 Y C 1.062 176.896 175.900 -0.110 0.000 1.095 396 Y CA -0.075 57.947 58.100 -0.130 0.000 1.283 396 Y CB 0.625 39.021 38.460 -0.106 0.000 1.138 396 Y HN 0.513 nan 8.280 nan 0.000 0.522 397 K N 0.767 121.143 120.400 -0.041 0.000 2.513 397 K HA 0.528 4.849 4.320 0.002 0.000 0.251 397 K C -0.978 175.643 176.600 0.035 0.000 0.939 397 K CA -0.572 55.711 56.287 -0.006 0.000 0.793 397 K CB 1.828 34.327 32.500 -0.001 0.000 1.241 397 K HN -0.051 nan 8.250 nan 0.000 0.431 398 R N 0.000 120.555 120.500 0.091 0.000 2.786 398 R HA 0.000 4.341 4.340 0.002 0.000 0.208 398 R CA 0.000 56.189 56.100 0.148 0.000 0.921 398 R CB 0.000 30.392 30.300 0.154 0.000 0.687 398 R HN 0.000 nan 8.270 nan 0.000 0.535