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 3dxw_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKALYDRDGA AIGNLQKLRF FPLAISGGRG ARLIEENGRE LIDLSGAWGA DATA SEQUENCE ASLGYGHPAI VAAVSAAAAN PAGATILSAS NAPAVTLAER LLASFPGEGT DATA SEQUENCE HKIWFGHSGS DANEAAYRAI VKATGRSGVI AFAGAYHGCT VGSMAFXXXX DATA SEQUENCE XXXXXXXXXG LILLPYPDPY RPYRNDPTGD AILTLLTEKL AAVPAGSIGA DATA SEQUENCE AFIEPIQSDG GLIVPPDGFL RKFADICRAH GILVVCDEVK VGLARSGRLH DATA SEQUENCE CFEHEGFVPD ILVLGKGLGG GLPLSAVIAP AEILDCASAF AMQTLHGNPI DATA SEQUENCE SAAAGLAVLE TIDRDDLPAM AERKGRLLRD GLSELAKRHP LIGDIRGRGL DATA SEQUENCE ACGMELVCDR QSREPARAET AKLIYRAYQL GLVVYYVGMN GNVLEFTPPL DATA SEQUENCE TITETDIHKA LDLLDRAFSE LSAVSNEEIA QFAGW 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.709 174.700 0.016 0.000 1.109 2 T CA 0.000 62.106 62.100 0.011 0.000 1.349 2 T CB 0.000 68.874 68.868 0.010 0.000 0.612 3 K N 1.305 121.714 120.400 0.016 0.000 2.156 3 K HA 0.698 5.008 4.320 -0.017 0.000 0.242 3 K C 0.942 177.563 176.600 0.034 0.000 1.033 3 K CA 0.044 56.345 56.287 0.023 0.000 0.878 3 K CB 0.418 32.929 32.500 0.018 0.000 1.057 3 K HN 0.706 nan 8.250 nan 0.000 0.505 4 A N 2.083 124.933 122.820 0.050 0.000 2.511 4 A HA -0.003 4.306 4.320 -0.017 0.000 0.242 4 A C 0.948 178.579 177.584 0.078 0.000 1.069 4 A CA -0.194 51.887 52.037 0.074 0.000 0.763 4 A CB 0.204 19.264 19.000 0.101 0.000 1.001 4 A HN 0.771 nan 8.150 nan 0.000 0.498 5 L N 3.065 124.339 121.223 0.085 0.000 2.013 5 L HA -0.203 4.127 4.340 -0.017 0.000 0.212 5 L C 1.997 178.911 176.870 0.073 0.000 1.073 5 L CA 2.432 57.313 54.840 0.068 0.000 0.753 5 L CB -1.167 40.936 42.059 0.073 0.000 0.890 5 L HN 0.847 nan 8.230 nan 0.000 0.432 6 Y N 0.125 120.446 120.300 0.035 0.000 2.274 6 Y HA -0.251 4.289 4.550 -0.016 0.000 0.290 6 Y C 2.370 178.286 175.900 0.026 0.000 1.145 6 Y CA 2.058 60.182 58.100 0.041 0.000 1.203 6 Y CB -0.130 38.376 38.460 0.078 0.000 0.984 6 Y HN 0.350 nan 8.280 nan 0.000 0.533 7 D N -0.637 119.844 120.400 0.135 0.000 2.183 7 D HA -0.117 4.513 4.640 -0.017 0.000 0.203 7 D C 2.139 178.426 176.300 -0.022 0.000 0.969 7 D CA 0.877 54.911 54.000 0.057 0.000 0.842 7 D CB -0.064 40.779 40.800 0.073 0.000 0.957 7 D HN 0.414 nan 8.370 nan 0.000 0.484 8 R N 0.929 121.414 120.500 -0.024 0.000 2.096 8 R HA -0.122 4.207 4.340 -0.017 0.000 0.235 8 R C 1.965 178.211 176.300 -0.091 0.000 1.127 8 R CA 0.967 57.040 56.100 -0.044 0.000 0.968 8 R CB -0.265 30.018 30.300 -0.028 0.000 0.861 8 R HN 0.265 nan 8.270 nan 0.000 0.440 9 D N 0.257 120.565 120.400 -0.153 0.000 2.092 9 D HA -0.144 4.485 4.640 -0.017 0.000 0.193 9 D C 1.869 178.036 176.300 -0.220 0.000 0.994 9 D CA 1.760 55.622 54.000 -0.230 0.000 0.828 9 D CB -0.271 40.282 40.800 -0.410 0.000 0.963 9 D HN 0.282 nan 8.370 nan 0.000 0.450 10 G N 0.350 109.008 108.800 -0.237 0.000 2.485 10 G HA2 -0.190 3.760 3.960 -0.017 0.000 0.221 10 G HA3 -0.190 3.760 3.960 -0.017 0.000 0.221 10 G C 1.628 176.467 174.900 -0.102 0.000 1.115 10 G CA 1.386 46.390 45.100 -0.159 0.000 0.751 10 G HN 0.492 nan 8.290 nan 0.000 0.567 11 A N 0.115 122.885 122.820 -0.084 0.000 1.997 11 A HA 0.648 4.957 4.320 -0.017 0.000 0.212 11 A C 2.558 180.107 177.584 -0.059 0.000 1.178 11 A CA 1.549 53.550 52.037 -0.060 0.000 0.698 11 A CB -0.217 18.757 19.000 -0.043 0.000 0.842 11 A HN 0.582 nan 8.150 nan 0.000 0.458 12 A N -0.437 122.342 122.820 -0.069 0.000 1.901 12 A HA 0.406 4.716 4.320 -0.017 0.000 0.210 12 A C 0.850 178.393 177.584 -0.068 0.000 1.208 12 A CA 0.408 52.408 52.037 -0.061 0.000 0.644 12 A CB -0.087 18.879 19.000 -0.058 0.000 0.863 12 A HN 0.345 nan 8.150 nan 0.000 0.454 13 I N 1.121 121.638 120.570 -0.088 0.000 2.321 13 I HA 0.371 4.531 4.170 -0.017 0.000 0.291 13 I C 0.936 176.996 176.117 -0.095 0.000 0.998 13 I CA -0.682 60.564 61.300 -0.091 0.000 1.227 13 I CB 1.134 39.071 38.000 -0.106 0.000 1.368 13 I HN 0.250 nan 8.210 nan 0.000 0.466 14 G N 4.153 112.905 108.800 -0.079 0.000 2.664 14 G HA2 -0.032 3.918 3.960 -0.017 0.000 0.242 14 G HA3 -0.032 3.918 3.960 -0.017 0.000 0.242 14 G C 0.617 175.465 174.900 -0.086 0.000 1.225 14 G CA -0.315 44.740 45.100 -0.075 0.000 0.849 14 G HN 0.752 nan 8.290 nan 0.000 0.581 15 N N -0.363 118.289 118.700 -0.081 0.000 2.457 15 N HA -0.073 4.656 4.740 -0.017 0.000 0.180 15 N C 2.291 177.746 175.510 -0.091 0.000 1.050 15 N CA -0.027 52.969 53.050 -0.089 0.000 0.906 15 N CB 0.010 38.451 38.487 -0.078 0.000 0.968 15 N HN 0.335 nan 8.380 nan 0.000 0.445 16 L N 1.942 123.119 121.223 -0.077 0.000 2.051 16 L HA -0.220 4.109 4.340 -0.017 0.000 0.214 16 L C 2.114 178.932 176.870 -0.086 0.000 1.076 16 L CA 1.837 56.635 54.840 -0.070 0.000 0.758 16 L CB -0.226 41.799 42.059 -0.056 0.000 0.890 16 L HN 0.334 nan 8.230 nan 0.000 0.433 17 Q N -1.546 118.194 119.800 -0.099 0.000 2.198 17 Q HA 0.112 4.442 4.340 -0.017 0.000 0.209 17 Q C 0.088 175.989 176.000 -0.165 0.000 0.848 17 Q CA -0.129 55.602 55.803 -0.119 0.000 0.974 17 Q CB 0.072 28.753 28.738 -0.095 0.000 1.115 17 Q HN 0.282 nan 8.270 nan 0.000 0.494 18 K N 1.402 121.698 120.400 -0.174 0.000 2.297 18 K HA 0.244 4.554 4.320 -0.017 0.000 0.286 18 K C -1.001 175.401 176.600 -0.329 0.000 1.053 18 K CA -0.415 55.741 56.287 -0.218 0.000 0.940 18 K CB 1.056 33.451 32.500 -0.175 0.000 1.019 18 K HN 0.068 nan 8.250 nan 0.000 0.475 19 L N 5.115 126.069 121.223 -0.447 0.000 2.581 19 L HA 0.236 4.566 4.340 -0.017 0.000 0.241 19 L C -0.997 175.289 176.870 -0.973 0.000 1.265 19 L CA -0.243 54.141 54.840 -0.759 0.000 0.954 19 L CB 0.197 41.762 42.059 -0.824 0.000 1.269 19 L HN 0.407 nan 8.230 nan 0.000 0.475 20 R N 2.231 122.261 120.500 -0.784 0.000 2.346 20 R HA 0.376 4.705 4.340 -0.017 0.000 0.311 20 R C -0.316 175.517 176.300 -0.779 0.000 0.983 20 R CA -0.253 55.481 56.100 -0.609 0.000 0.880 20 R CB 0.997 31.265 30.300 -0.053 0.000 1.100 20 R HN 0.409 nan 8.270 nan 0.000 0.453 21 F N 1.683 121.288 119.950 -0.575 0.000 2.746 21 F HA 0.261 4.780 4.527 -0.013 0.000 0.313 21 F C 0.075 175.318 175.800 -0.929 0.000 1.095 21 F CA -0.360 57.295 58.000 -0.575 0.000 1.224 21 F CB 0.400 39.066 39.000 -0.555 0.000 1.060 21 F HN 0.405 nan 8.300 nan 0.000 0.584 22 F N -2.973 116.324 119.950 -1.088 0.000 2.829 22 F HA 0.442 4.958 4.527 -0.017 0.000 0.319 22 F C -3.101 171.785 175.800 -1.524 0.000 1.153 22 F CA -2.896 53.967 58.000 -1.895 0.000 0.912 22 F CB 0.249 38.288 39.000 -1.601 0.000 1.292 22 F HN -0.353 nan 8.300 nan 0.000 0.447 23 P HA 0.172 nan 4.420 nan 0.000 0.228 23 P C -0.410 176.513 177.300 -0.628 0.000 1.748 23 P CA 0.260 62.704 63.100 -1.094 0.000 0.909 23 P CB 0.166 31.508 31.700 -0.596 0.000 1.882 24 L N 1.061 122.048 121.223 -0.393 0.000 2.410 24 L HA 0.444 4.773 4.340 -0.017 0.000 0.273 24 L C -0.169 176.818 176.870 0.196 0.000 1.144 24 L CA 0.020 54.827 54.840 -0.055 0.000 0.863 24 L CB 0.099 42.201 42.059 0.071 0.000 1.140 24 L HN 0.191 nan 8.230 nan 0.000 0.463 25 A N 7.139 130.078 122.820 0.198 0.000 2.411 25 A HA 0.688 4.998 4.320 -0.017 0.000 0.285 25 A C -0.823 176.826 177.584 0.109 0.000 1.129 25 A CA -0.469 51.688 52.037 0.201 0.000 0.736 25 A CB 0.399 19.551 19.000 0.253 0.000 1.186 25 A HN 0.664 nan 8.150 nan 0.000 0.445 26 I N 2.192 122.801 120.570 0.064 0.000 2.460 26 I HA 0.428 4.588 4.170 -0.017 0.000 0.298 26 I C 1.204 177.320 176.117 -0.001 0.000 0.989 26 I CA -0.292 61.017 61.300 0.015 0.000 1.173 26 I CB 2.393 40.379 38.000 -0.024 0.000 1.338 26 I HN 0.730 nan 8.210 nan 0.000 0.456 27 S N 2.168 117.860 115.700 -0.014 0.000 2.649 27 S HA 0.489 4.949 4.470 -0.017 0.000 0.246 27 S C 0.325 174.908 174.600 -0.028 0.000 1.057 27 S CA 0.076 58.269 58.200 -0.013 0.000 1.051 27 S CB 0.819 64.019 63.200 -0.000 0.000 1.018 27 S HN 0.862 nan 8.310 nan 0.000 0.569 28 G N -0.970 107.798 108.800 -0.054 0.000 2.606 28 G HA2 0.640 4.589 3.960 -0.017 0.000 0.300 28 G HA3 0.640 4.589 3.960 -0.017 0.000 0.300 28 G C -0.982 173.840 174.900 -0.130 0.000 1.360 28 G CA -0.314 44.749 45.100 -0.062 0.000 0.783 28 G HN 0.916 nan 8.290 nan 0.000 0.484 29 G N -0.888 107.853 108.800 -0.097 0.000 2.755 29 G HA2 0.632 4.582 3.960 -0.017 0.000 0.297 29 G HA3 0.632 4.582 3.960 -0.017 0.000 0.297 29 G C -1.593 173.351 174.900 0.074 0.000 1.441 29 G CA -0.633 44.394 45.100 -0.122 0.000 0.964 29 G HN 0.609 nan 8.290 nan 0.000 0.540 30 R N 1.443 122.026 120.500 0.139 0.000 2.549 30 R HA 0.522 4.851 4.340 -0.017 0.000 0.291 30 R C 0.814 177.206 176.300 0.154 0.000 1.164 30 R CA 0.577 56.755 56.100 0.130 0.000 0.973 30 R CB 0.951 31.288 30.300 0.063 0.000 1.210 30 R HN 2.053 nan 8.270 nan 0.000 0.422 31 G N 2.710 111.600 108.800 0.149 0.000 2.591 31 G HA2 -0.426 3.523 3.960 -0.017 0.000 0.298 31 G HA3 -0.426 3.523 3.960 -0.017 0.000 0.298 31 G C 0.410 175.394 174.900 0.141 0.000 1.195 31 G CA 0.341 45.502 45.100 0.103 0.000 0.989 31 G HN 0.829 nan 8.290 nan 0.000 0.551 32 A N 0.343 123.228 122.820 0.109 0.000 2.411 32 A HA 0.613 4.923 4.320 -0.017 0.000 0.251 32 A C 1.039 178.735 177.584 0.186 0.000 1.317 32 A CA 0.789 52.901 52.037 0.124 0.000 0.904 32 A CB -0.064 18.966 19.000 0.050 0.000 0.993 32 A HN 0.532 nan 8.150 nan 0.000 0.504 33 R N -0.345 120.283 120.500 0.213 0.000 2.439 33 R HA 0.593 4.923 4.340 -0.017 0.000 0.310 33 R C -1.141 175.196 176.300 0.062 0.000 0.955 33 R CA -0.373 55.798 56.100 0.118 0.000 0.853 33 R CB 1.642 31.978 30.300 0.060 0.000 1.171 33 R HN 0.316 nan 8.270 nan 0.000 0.449 34 L N 4.491 125.702 121.223 -0.019 0.000 2.326 34 L HA 0.445 4.775 4.340 -0.017 0.000 0.278 34 L C -0.101 176.730 176.870 -0.065 0.000 1.092 34 L CA -0.401 54.357 54.840 -0.136 0.000 0.810 34 L CB 0.932 42.912 42.059 -0.131 0.000 1.153 34 L HN 0.486 nan 8.230 nan 0.000 0.439 35 I N 2.611 123.137 120.570 -0.073 0.000 2.330 35 I HA 0.212 4.372 4.170 -0.017 0.000 0.286 35 I C 0.439 176.544 176.117 -0.021 0.000 1.025 35 I CA -0.379 60.900 61.300 -0.035 0.000 1.197 35 I CB 0.994 38.978 38.000 -0.028 0.000 1.358 35 I HN 0.636 nan 8.210 nan 0.000 0.467 36 E N 4.313 124.514 120.200 0.002 0.000 2.410 36 E HA -0.040 4.299 4.350 -0.017 0.000 0.255 36 E C 0.957 177.571 176.600 0.023 0.000 1.194 36 E CA -0.002 56.416 56.400 0.029 0.000 0.955 36 E CB 0.836 30.567 29.700 0.051 0.000 0.988 36 E HN 0.589 nan 8.360 nan 0.000 0.461 37 E N 1.152 121.375 120.200 0.038 0.000 2.147 37 E HA -0.289 4.050 4.350 -0.017 0.000 0.199 37 E C 1.190 177.803 176.600 0.022 0.000 1.005 37 E CA 2.090 58.510 56.400 0.032 0.000 0.810 37 E CB -0.069 29.659 29.700 0.047 0.000 0.736 37 E HN 0.470 nan 8.360 nan 0.000 0.460 38 N N -1.572 117.141 118.700 0.022 0.000 2.398 38 N HA 0.082 4.812 4.740 -0.017 0.000 0.188 38 N C 1.079 176.590 175.510 0.000 0.000 1.122 38 N CA 0.678 53.734 53.050 0.011 0.000 0.866 38 N CB 0.844 39.337 38.487 0.010 0.000 0.970 38 N HN 0.202 nan 8.380 nan 0.000 0.462 39 G N 0.308 109.107 108.800 -0.001 0.000 2.175 39 G HA2 -0.359 3.590 3.960 -0.017 0.000 0.244 39 G HA3 -0.359 3.590 3.960 -0.017 0.000 0.244 39 G C 0.026 174.917 174.900 -0.015 0.000 0.982 39 G CA -0.041 45.055 45.100 -0.007 0.000 0.641 39 G HN 0.568 nan 8.290 nan 0.000 0.527 40 R N 1.252 121.739 120.500 -0.021 0.000 2.401 40 R HA 0.387 4.717 4.340 -0.017 0.000 0.299 40 R C -0.040 176.241 176.300 -0.032 0.000 1.064 40 R CA -0.031 56.047 56.100 -0.036 0.000 1.000 40 R CB 0.200 30.464 30.300 -0.060 0.000 0.973 40 R HN 0.463 nan 8.270 nan 0.000 0.438 41 E N 3.952 124.133 120.200 -0.032 0.000 2.259 41 E HA 0.165 4.505 4.350 -0.017 0.000 0.281 41 E C -0.920 175.658 176.600 -0.036 0.000 1.027 41 E CA -0.428 55.957 56.400 -0.025 0.000 0.838 41 E CB 1.090 30.782 29.700 -0.014 0.000 1.066 41 E HN 0.349 nan 8.360 nan 0.000 0.401 42 L N 3.595 124.801 121.223 -0.029 0.000 2.334 42 L HA 0.409 4.739 4.340 -0.017 0.000 0.276 42 L C -0.237 176.626 176.870 -0.012 0.000 1.014 42 L CA -0.472 54.344 54.840 -0.038 0.000 0.815 42 L CB 1.252 43.286 42.059 -0.041 0.000 1.268 42 L HN 0.473 nan 8.230 nan 0.000 0.428 43 I N 2.197 122.756 120.570 -0.019 0.000 2.505 43 I HA 0.022 4.182 4.170 -0.017 0.000 0.287 43 I C 0.065 176.186 176.117 0.006 0.000 1.104 43 I CA 0.100 61.402 61.300 0.002 0.000 1.387 43 I CB 0.341 38.336 38.000 -0.008 0.000 1.404 43 I HN 0.548 nan 8.210 nan 0.000 0.528 44 D N 7.438 127.868 120.400 0.050 0.000 2.374 44 D HA 0.157 4.787 4.640 -0.017 0.000 0.240 44 D C 0.688 177.010 176.300 0.038 0.000 1.229 44 D CA 0.085 54.121 54.000 0.059 0.000 0.895 44 D CB 0.919 41.830 40.800 0.185 0.000 1.046 44 D HN 0.451 nan 8.370 nan 0.000 0.498 45 L N 2.377 123.601 121.223 0.003 0.000 2.558 45 L HA 0.016 4.346 4.340 -0.017 0.000 0.225 45 L C 2.091 178.966 176.870 0.009 0.000 1.128 45 L CA 0.055 54.926 54.840 0.051 0.000 0.868 45 L CB 0.051 42.207 42.059 0.161 0.000 1.006 45 L HN 0.273 nan 8.230 nan 0.000 0.454 46 S N -0.003 115.651 115.700 -0.076 0.000 2.425 46 S HA 0.017 4.476 4.470 -0.017 0.000 0.225 46 S C 1.547 176.130 174.600 -0.028 0.000 1.024 46 S CA 0.732 58.856 58.200 -0.126 0.000 0.951 46 S CB -0.185 62.893 63.200 -0.203 0.000 0.796 46 S HN 0.552 nan 8.310 nan 0.000 0.498 47 G N 1.372 110.194 108.800 0.038 0.000 2.390 47 G HA2 -0.088 3.862 3.960 -0.017 0.000 0.299 47 G HA3 -0.088 3.862 3.960 -0.017 0.000 0.299 47 G C 0.543 175.508 174.900 0.109 0.000 1.002 47 G CA 0.373 45.512 45.100 0.065 0.000 0.979 47 G HN 1.660 nan 8.290 nan 0.000 0.513 48 A N -1.467 121.435 122.820 0.137 0.000 2.519 48 A HA -0.062 4.247 4.320 -0.017 0.000 0.297 48 A C 1.228 178.960 177.584 0.246 0.000 1.472 48 A CA 1.653 53.789 52.037 0.166 0.000 0.739 48 A CB -2.110 17.038 19.000 0.245 0.000 1.096 48 A HN 2.169 nan 8.150 nan 0.000 0.414 49 W N -2.688 118.684 121.300 0.121 0.000 4.233 49 W HA -0.127 4.521 4.660 -0.019 0.000 0.328 49 W C 1.695 178.258 176.519 0.074 0.000 1.212 49 W CA 1.444 58.835 57.345 0.077 0.000 0.752 49 W CB -1.607 27.865 29.460 0.019 0.000 2.277 49 W HN 2.521 nan 8.180 nan 0.000 1.465 50 G N -2.443 106.482 108.800 0.207 0.000 2.195 50 G HA2 -0.098 3.851 3.960 -0.017 0.000 0.224 50 G HA3 -0.098 3.851 3.960 -0.017 0.000 0.224 50 G C 1.074 176.050 174.900 0.127 0.000 0.990 50 G CA 0.595 45.785 45.100 0.151 0.000 0.639 50 G HN 1.170 nan 8.290 nan 0.000 0.514 51 A N 0.510 123.421 122.820 0.151 0.000 1.930 51 A HA 0.519 4.829 4.320 -0.017 0.000 0.217 51 A C 2.207 179.825 177.584 0.058 0.000 1.175 51 A CA 2.111 54.221 52.037 0.122 0.000 0.627 51 A CB -0.488 18.605 19.000 0.154 0.000 0.815 51 A HN 1.910 nan 8.150 nan 0.000 0.443 52 A N 0.888 123.718 122.820 0.017 0.000 3.033 52 A HA 0.396 4.706 4.320 -0.017 0.000 0.250 52 A C 1.672 179.165 177.584 -0.152 0.000 1.633 52 A CA 0.639 52.595 52.037 -0.134 0.000 1.290 52 A CB -1.104 17.680 19.000 -0.361 0.000 1.048 52 A HN 0.835 nan 8.150 nan 0.000 0.648 53 S N -0.354 115.304 115.700 -0.070 0.000 2.402 53 S HA -0.149 4.311 4.470 -0.017 0.000 0.233 53 S C 1.110 175.655 174.600 -0.093 0.000 1.030 53 S CA 1.331 59.496 58.200 -0.057 0.000 1.003 53 S CB -0.248 62.936 63.200 -0.025 0.000 0.813 53 S HN 0.381 nan 8.310 nan 0.000 0.477 54 L N 1.504 122.650 121.223 -0.129 0.000 2.667 54 L HA 0.455 4.785 4.340 -0.017 0.000 0.232 54 L C 1.401 178.218 176.870 -0.088 0.000 1.138 54 L CA 0.710 55.467 54.840 -0.139 0.000 0.921 54 L CB -0.477 41.421 42.059 -0.268 0.000 1.180 54 L HN 0.641 nan 8.230 nan 0.000 0.487 55 G N -0.737 107.920 108.800 -0.238 0.000 2.645 55 G HA2 -0.318 3.632 3.960 -0.017 0.000 0.239 55 G HA3 -0.318 3.632 3.960 -0.017 0.000 0.239 55 G C -0.590 174.025 174.900 -0.476 0.000 1.331 55 G CA -0.203 44.633 45.100 -0.439 0.000 0.890 55 G HN 0.102 nan 8.290 nan 0.000 0.572 56 Y N 0.375 120.719 120.300 0.073 0.000 2.335 56 Y HA 0.483 5.023 4.550 -0.016 0.000 0.338 56 Y C 1.242 177.179 175.900 0.062 0.000 0.977 56 Y CA 0.409 58.547 58.100 0.062 0.000 1.114 56 Y CB 1.739 40.226 38.460 0.046 0.000 1.182 56 Y HN 2.002 nan 8.280 nan 0.000 0.463 57 G N 1.197 110.116 108.800 0.199 0.000 2.153 57 G HA2 -0.300 3.650 3.960 -0.017 0.000 0.252 57 G HA3 -0.300 3.650 3.960 -0.017 0.000 0.252 57 G C -0.037 174.925 174.900 0.102 0.000 0.994 57 G CA -0.089 45.088 45.100 0.128 0.000 0.698 57 G HN 0.812 nan 8.290 nan 0.000 0.521 58 H N 1.288 120.376 119.070 0.030 0.000 3.094 58 H HA 0.091 4.636 4.556 -0.017 0.000 0.320 58 H C -0.662 174.676 175.328 0.015 0.000 1.000 58 H CA -0.167 55.888 56.048 0.011 0.000 1.413 58 H CB 1.030 30.787 29.762 -0.008 0.000 1.405 58 H HN 0.114 nan 8.280 nan 0.000 0.586 59 P HA -0.167 nan 4.420 nan 0.000 0.216 59 P C 1.135 178.528 177.300 0.154 0.000 1.150 59 P CA 2.184 65.296 63.100 0.019 0.000 0.843 59 P CB 0.051 31.700 31.700 -0.084 0.000 0.787 60 A N -0.623 122.421 122.820 0.373 0.000 1.902 60 A HA -0.166 4.144 4.320 -0.017 0.000 0.217 60 A C 2.175 179.830 177.584 0.118 0.000 1.181 60 A CA 1.368 53.533 52.037 0.214 0.000 0.623 60 A CB -1.414 17.684 19.000 0.165 0.000 0.818 60 A HN 0.039 nan 8.150 nan 0.000 0.443 61 I N -0.118 120.529 120.570 0.129 0.000 2.202 61 I HA -0.162 3.997 4.170 -0.017 0.000 0.242 61 I C 2.542 178.699 176.117 0.067 0.000 1.091 61 I CA 1.131 62.471 61.300 0.067 0.000 1.368 61 I CB -1.188 36.847 38.000 0.059 0.000 1.058 61 I HN 0.136 nan 8.210 nan 0.000 0.410 62 V N 1.423 121.387 119.914 0.083 0.000 2.287 62 V HA -0.283 3.827 4.120 -0.017 0.000 0.248 62 V C 2.832 178.953 176.094 0.044 0.000 1.053 62 V CA 1.941 64.276 62.300 0.059 0.000 1.027 62 V CB -1.148 30.708 31.823 0.055 0.000 0.646 62 V HN 0.458 nan 8.190 nan 0.000 0.447 63 A N -0.143 122.706 122.820 0.047 0.000 1.877 63 A HA -0.119 4.190 4.320 -0.017 0.000 0.216 63 A C 2.399 180.000 177.584 0.028 0.000 1.186 63 A CA 2.250 54.308 52.037 0.035 0.000 0.620 63 A CB -0.814 18.209 19.000 0.037 0.000 0.822 63 A HN 0.580 nan 8.150 nan 0.000 0.443 64 A N -0.813 122.024 122.820 0.029 0.000 1.897 64 A HA 0.086 4.396 4.320 -0.017 0.000 0.215 64 A C 2.226 179.818 177.584 0.013 0.000 1.181 64 A CA 1.629 53.677 52.037 0.018 0.000 0.620 64 A CB -0.806 18.203 19.000 0.015 0.000 0.821 64 A HN 0.359 nan 8.150 nan 0.000 0.443 65 V N 0.040 119.965 119.914 0.019 0.000 2.307 65 V HA -0.197 3.913 4.120 -0.017 0.000 0.245 65 V C 2.789 178.891 176.094 0.014 0.000 1.045 65 V CA 2.268 64.577 62.300 0.016 0.000 1.024 65 V CB -0.797 31.040 31.823 0.024 0.000 0.651 65 V HN 0.557 nan 8.190 nan 0.000 0.449 66 S N 0.592 116.302 115.700 0.018 0.000 2.359 66 S HA -0.198 4.261 4.470 -0.017 0.000 0.224 66 S C 2.221 176.827 174.600 0.010 0.000 1.035 66 S CA 1.532 59.740 58.200 0.015 0.000 1.018 66 S CB -0.558 62.652 63.200 0.017 0.000 0.876 66 S HN 0.649 nan 8.310 nan 0.000 0.448 67 A N 1.666 124.492 122.820 0.010 0.000 1.898 67 A HA 0.163 4.473 4.320 -0.017 0.000 0.216 67 A C 2.389 179.975 177.584 0.003 0.000 1.181 67 A CA 1.659 53.700 52.037 0.007 0.000 0.620 67 A CB -1.168 17.837 19.000 0.008 0.000 0.819 67 A HN 0.513 nan 8.150 nan 0.000 0.442 68 A N -0.001 122.820 122.820 0.001 0.000 1.883 68 A HA 0.109 4.419 4.320 -0.017 0.000 0.217 68 A C 2.518 180.100 177.584 -0.003 0.000 1.186 68 A CA 2.270 54.304 52.037 -0.004 0.000 0.624 68 A CB -1.092 17.902 19.000 -0.009 0.000 0.822 68 A HN 1.107 nan 8.150 nan 0.000 0.444 69 A N -0.315 122.506 122.820 0.001 0.000 1.933 69 A HA 0.151 4.460 4.320 -0.017 0.000 0.218 69 A C 2.449 180.034 177.584 0.001 0.000 1.175 69 A CA 2.093 54.131 52.037 0.001 0.000 0.628 69 A CB -0.891 18.112 19.000 0.004 0.000 0.814 69 A HN 1.093 nan 8.150 nan 0.000 0.444 70 A N -1.097 121.725 122.820 0.002 0.000 2.014 70 A HA -0.001 4.308 4.320 -0.017 0.000 0.218 70 A C 1.176 178.760 177.584 0.001 0.000 1.163 70 A CA 1.540 53.578 52.037 0.002 0.000 0.652 70 A CB -0.190 18.813 19.000 0.004 0.000 0.808 70 A HN 0.485 nan 8.150 nan 0.000 0.449 71 N N -0.300 118.400 118.700 0.000 0.000 2.716 71 N HA 0.235 4.965 4.740 -0.017 0.000 0.245 71 N C -3.294 172.214 175.510 -0.003 0.000 1.495 71 N CA -1.578 51.471 53.050 -0.001 0.000 0.759 71 N CB 1.018 39.505 38.487 0.000 0.000 1.261 71 N HN 0.038 nan 8.380 nan 0.000 0.515 72 P HA 0.232 nan 4.420 nan 0.000 0.282 72 P C -0.429 176.865 177.300 -0.009 0.000 1.262 72 P CA -0.395 62.700 63.100 -0.008 0.000 0.773 72 P CB 1.088 32.783 31.700 -0.008 0.000 0.879 73 A N 3.692 126.504 122.820 -0.013 0.000 3.026 73 A HA 0.495 4.805 4.320 -0.017 0.000 0.272 73 A C 1.263 178.840 177.584 -0.012 0.000 1.782 73 A CA 0.548 52.578 52.037 -0.011 0.000 1.451 73 A CB -1.747 17.245 19.000 -0.013 0.000 1.081 73 A HN 0.891 nan 8.150 nan 0.000 0.611 74 G N 0.370 109.165 108.800 -0.008 0.000 2.569 74 G HA2 0.154 4.104 3.960 -0.017 0.000 0.259 74 G HA3 0.154 4.104 3.960 -0.017 0.000 0.259 74 G C 0.727 175.621 174.900 -0.010 0.000 1.263 74 G CA 0.251 45.347 45.100 -0.007 0.000 0.928 74 G HN 1.978 nan 8.290 nan 0.000 0.572 75 A N -2.144 120.671 122.820 -0.009 0.000 2.701 75 A HA 0.718 5.028 4.320 -0.017 0.000 0.241 75 A C 0.683 178.264 177.584 -0.006 0.000 1.231 75 A CA 1.948 53.981 52.037 -0.007 0.000 1.003 75 A CB 0.631 19.630 19.000 -0.002 0.000 1.281 75 A HN 2.114 nan 8.150 nan 0.000 0.600 76 T N -1.817 112.731 114.554 -0.009 0.000 2.816 76 T HA 0.535 4.875 4.350 -0.017 0.000 0.299 76 T C -0.535 174.159 174.700 -0.010 0.000 1.230 76 T CA 0.026 62.123 62.100 -0.006 0.000 1.007 76 T CB 1.426 70.294 68.868 0.001 0.000 1.289 76 T HN 0.340 nan 8.240 nan 0.000 0.508 77 I N 2.005 122.574 120.570 -0.002 0.000 4.227 77 I HA 0.409 4.569 4.170 -0.017 0.000 0.334 77 I C 1.597 177.729 176.117 0.025 0.000 1.341 77 I CA 0.210 61.517 61.300 0.012 0.000 1.123 77 I CB 0.027 38.044 38.000 0.029 0.000 1.097 77 I HN 0.665 nan 8.210 nan 0.000 0.399 78 L N 0.197 121.434 121.223 0.024 0.000 2.012 78 L HA -0.156 4.174 4.340 -0.017 0.000 0.210 78 L C 1.949 178.839 176.870 0.033 0.000 1.073 78 L CA 2.030 56.890 54.840 0.034 0.000 0.748 78 L CB -0.931 41.146 42.059 0.030 0.000 0.891 78 L HN 0.447 nan 8.230 nan 0.000 0.431 79 S N -2.356 113.358 115.700 0.023 0.000 2.578 79 S HA 0.537 4.997 4.470 -0.017 0.000 0.228 79 S C 0.409 175.020 174.600 0.018 0.000 1.022 79 S CA -0.050 58.163 58.200 0.021 0.000 0.967 79 S CB 0.806 64.016 63.200 0.016 0.000 0.914 79 S HN 0.257 nan 8.310 nan 0.000 0.515 80 A N 1.125 123.956 122.820 0.017 0.000 2.539 80 A HA 0.801 5.111 4.320 -0.017 0.000 0.296 80 A C -0.436 177.158 177.584 0.018 0.000 1.073 80 A CA -0.541 51.505 52.037 0.015 0.000 0.700 80 A CB 1.617 20.622 19.000 0.009 0.000 1.296 80 A HN 0.187 nan 8.150 nan 0.000 0.405 81 S N 0.297 116.009 115.700 0.020 0.000 2.562 81 S HA 0.557 5.016 4.470 -0.017 0.000 0.275 81 S C -0.159 174.450 174.600 0.015 0.000 1.281 81 S CA -0.277 57.937 58.200 0.024 0.000 1.045 81 S CB -0.045 63.172 63.200 0.027 0.000 0.962 81 S HN 1.126 nan 8.310 nan 0.000 0.503 82 N N 2.147 120.853 118.700 0.011 0.000 2.242 82 N HA 0.645 5.374 4.740 -0.017 0.000 0.292 82 N C 0.335 175.845 175.510 -0.000 0.000 1.125 82 N CA -0.464 52.585 53.050 -0.001 0.000 0.783 82 N CB 1.302 39.779 38.487 -0.016 0.000 1.558 82 N HN 0.413 nan 8.380 nan 0.000 0.472 83 A N 1.308 124.128 122.820 -0.001 0.000 1.877 83 A HA 0.077 4.387 4.320 -0.017 0.000 0.216 83 A C -0.609 176.974 177.584 -0.002 0.000 1.186 83 A CA 1.492 53.532 52.037 0.005 0.000 0.620 83 A CB -1.597 17.407 19.000 0.005 0.000 0.822 83 A HN 0.744 nan 8.150 nan 0.000 0.443 84 P HA -0.153 nan 4.420 nan 0.000 0.214 84 P C 1.806 179.063 177.300 -0.071 0.000 1.163 84 P CA 2.101 65.175 63.100 -0.043 0.000 0.883 84 P CB -0.185 31.478 31.700 -0.061 0.000 0.788 85 A N -0.578 122.172 122.820 -0.116 0.000 1.883 85 A HA -0.194 4.116 4.320 -0.017 0.000 0.217 85 A C 2.386 180.017 177.584 0.079 0.000 1.186 85 A CA 2.195 54.121 52.037 -0.185 0.000 0.624 85 A CB -1.801 17.087 19.000 -0.186 0.000 0.822 85 A HN 0.046 nan 8.150 nan 0.000 0.444 86 V N -0.303 119.661 119.914 0.083 0.000 2.295 86 V HA -0.229 3.881 4.120 -0.017 0.000 0.246 86 V C 2.747 178.905 176.094 0.107 0.000 1.049 86 V CA 2.473 64.841 62.300 0.114 0.000 1.024 86 V CB -1.324 30.541 31.823 0.070 0.000 0.648 86 V HN 0.625 nan 8.190 nan 0.000 0.447 87 T N 0.538 115.133 114.554 0.069 0.000 2.788 87 T HA -0.189 4.151 4.350 -0.017 0.000 0.268 87 T C 1.862 176.615 174.700 0.089 0.000 1.044 87 T CA 1.828 63.966 62.100 0.063 0.000 1.139 87 T CB -0.316 68.573 68.868 0.036 0.000 0.867 87 T HN 0.302 nan 8.240 nan 0.000 0.454 88 L N 1.352 122.639 121.223 0.106 0.000 2.072 88 L HA 0.241 4.570 4.340 -0.017 0.000 0.205 88 L C 2.609 179.640 176.870 0.269 0.000 1.079 88 L CA 1.647 56.581 54.840 0.156 0.000 0.752 88 L CB -1.118 40.999 42.059 0.097 0.000 0.906 88 L HN 0.198 nan 8.230 nan 0.000 0.436 89 A N -0.456 122.590 122.820 0.377 0.000 1.892 89 A HA -0.279 4.031 4.320 -0.017 0.000 0.218 89 A C 2.172 179.830 177.584 0.124 0.000 1.188 89 A CA 2.102 54.282 52.037 0.239 0.000 0.631 89 A CB -0.748 18.363 19.000 0.186 0.000 0.822 89 A HN 0.610 nan 8.150 nan 0.000 0.447 90 E N -1.205 119.064 120.200 0.116 0.000 2.110 90 E HA -0.210 4.130 4.350 -0.017 0.000 0.193 90 E C 2.296 178.951 176.600 0.092 0.000 0.988 90 E CA 1.335 57.788 56.400 0.087 0.000 0.804 90 E CB -0.110 29.635 29.700 0.074 0.000 0.745 90 E HN 0.514 nan 8.360 nan 0.000 0.458 91 R N 0.617 121.177 120.500 0.101 0.000 2.092 91 R HA -0.058 4.272 4.340 -0.017 0.000 0.231 91 R C 2.070 178.440 176.300 0.118 0.000 1.119 91 R CA 0.916 57.074 56.100 0.097 0.000 0.970 91 R CB -0.159 30.194 30.300 0.089 0.000 0.864 91 R HN 0.138 nan 8.270 nan 0.000 0.440 92 L N -0.248 121.054 121.223 0.133 0.000 2.072 92 L HA -0.115 4.215 4.340 -0.017 0.000 0.205 92 L C 2.107 179.070 176.870 0.154 0.000 1.079 92 L CA 1.014 55.944 54.840 0.149 0.000 0.752 92 L CB -0.332 41.802 42.059 0.125 0.000 0.906 92 L HN 0.211 nan 8.230 nan 0.000 0.436 93 L N -0.475 120.816 121.223 0.114 0.000 2.093 93 L HA -0.160 4.170 4.340 -0.017 0.000 0.208 93 L C 2.830 179.795 176.870 0.158 0.000 1.085 93 L CA 1.008 55.924 54.840 0.127 0.000 0.755 93 L CB -0.753 41.361 42.059 0.091 0.000 0.904 93 L HN 0.221 nan 8.230 nan 0.000 0.435 94 A N -0.020 122.877 122.820 0.127 0.000 1.972 94 A HA -0.202 4.107 4.320 -0.017 0.000 0.219 94 A C 2.485 180.149 177.584 0.132 0.000 1.169 94 A CA 1.862 53.965 52.037 0.110 0.000 0.635 94 A CB -0.560 18.490 19.000 0.083 0.000 0.810 94 A HN 0.501 nan 8.150 nan 0.000 0.446 95 S N -2.313 113.500 115.700 0.188 0.000 2.562 95 S HA 0.201 4.661 4.470 -0.017 0.000 0.221 95 S C 0.251 175.081 174.600 0.383 0.000 0.975 95 S CA -0.168 58.186 58.200 0.256 0.000 0.918 95 S CB -0.344 63.027 63.200 0.285 0.000 0.772 95 S HN 0.351 nan 8.310 nan 0.000 0.531 96 F N 2.765 122.781 119.950 0.111 0.000 2.538 96 F HA 0.653 5.170 4.527 -0.017 0.000 0.325 96 F C -2.765 173.016 175.800 -0.032 0.000 1.066 96 F CA -2.391 55.616 58.000 0.011 0.000 0.946 96 F CB 1.994 40.936 39.000 -0.096 0.000 1.199 96 F HN -0.120 nan 8.300 nan 0.000 0.473 97 P HA 0.397 nan 4.420 nan 0.000 0.220 97 P C -0.122 176.982 177.300 -0.326 0.000 1.828 97 P CA 0.141 63.031 63.100 -0.351 0.000 1.159 97 P CB 0.906 32.401 31.700 -0.342 0.000 1.758 98 G N 2.913 111.708 108.800 -0.007 0.000 2.650 98 G HA2 -0.137 3.812 3.960 -0.017 0.000 0.193 98 G HA3 -0.137 3.812 3.960 -0.017 0.000 0.193 98 G C -0.462 174.536 174.900 0.164 0.000 2.403 98 G CA -0.534 44.674 45.100 0.181 0.000 1.493 98 G HN 0.500 nan 8.290 nan 0.000 0.459 99 E N 2.649 122.909 120.200 0.100 0.000 2.220 99 E HA 0.416 4.755 4.350 -0.017 0.000 0.272 99 E C 1.260 177.913 176.600 0.088 0.000 1.099 99 E CA 0.531 56.981 56.400 0.084 0.000 0.907 99 E CB 0.408 30.139 29.700 0.052 0.000 1.022 99 E HN 2.051 nan 8.360 nan 0.000 0.428 100 G N 3.849 112.700 108.800 0.086 0.000 2.270 100 G HA2 -0.455 3.495 3.960 -0.017 0.000 0.268 100 G HA3 -0.455 3.495 3.960 -0.017 0.000 0.268 100 G C 1.031 175.975 174.900 0.074 0.000 0.982 100 G CA 1.311 46.450 45.100 0.066 0.000 0.628 100 G HN 0.757 nan 8.290 nan 0.000 0.544 101 T N -3.282 111.352 114.554 0.134 0.000 3.044 101 T HA 0.355 4.695 4.350 -0.017 0.000 0.255 101 T C 0.941 175.685 174.700 0.073 0.000 1.073 101 T CA 1.280 63.461 62.100 0.135 0.000 1.125 101 T CB 0.219 69.221 68.868 0.223 0.000 0.908 101 T HN 0.511 nan 8.240 nan 0.000 0.480 102 H N 0.245 119.328 119.070 0.022 0.000 2.573 102 H HA 0.823 5.369 4.556 -0.017 0.000 0.351 102 H C -0.426 174.877 175.328 -0.041 0.000 1.163 102 H CA -0.660 55.375 56.048 -0.022 0.000 1.205 102 H CB 1.726 31.465 29.762 -0.037 0.000 1.605 102 H HN 0.158 nan 8.280 nan 0.000 0.525 103 K N 1.065 121.465 120.400 -0.000 0.000 2.378 103 K HA 0.527 4.837 4.320 -0.017 0.000 0.244 103 K C -0.961 175.598 176.600 -0.069 0.000 1.039 103 K CA -0.844 55.427 56.287 -0.027 0.000 0.863 103 K CB 2.132 34.611 32.500 -0.035 0.000 1.326 103 K HN 0.320 nan 8.250 nan 0.000 0.460 104 I N 0.803 121.305 120.570 -0.113 0.000 2.493 104 I HA 0.329 4.488 4.170 -0.017 0.000 0.298 104 I C -1.051 174.941 176.117 -0.208 0.000 0.998 104 I CA -0.575 60.579 61.300 -0.243 0.000 1.137 104 I CB 1.490 39.213 38.000 -0.461 0.000 1.310 104 I HN 0.721 nan 8.210 nan 0.000 0.445 105 W N 6.617 127.662 121.300 -0.424 0.000 2.683 105 W HA 0.576 5.225 4.660 -0.018 0.000 0.329 105 W C -1.854 174.416 176.519 -0.415 0.000 1.037 105 W CA -0.573 56.579 57.345 -0.321 0.000 1.232 105 W CB 1.369 30.731 29.460 -0.165 0.000 1.390 105 W HN 0.204 nan 8.180 nan 0.000 0.465 106 F N 4.680 124.174 119.950 -0.760 0.000 2.421 106 F HA 0.752 5.269 4.527 -0.017 0.000 0.337 106 F C 0.996 175.802 175.800 -1.657 0.000 1.105 106 F CA -0.234 57.299 58.000 -0.778 0.000 1.049 106 F CB 1.731 40.446 39.000 -0.475 0.000 1.139 106 F HN 0.465 nan 8.300 nan 0.000 0.479 107 G N 0.564 108.904 108.800 -0.765 0.000 3.176 107 G HA2 0.262 4.212 3.960 -0.017 0.000 0.272 107 G HA3 0.262 4.212 3.960 -0.017 0.000 0.272 107 G C -0.199 174.583 174.900 -0.197 0.000 1.349 107 G CA -0.387 44.207 45.100 -0.843 0.000 0.953 107 G HN 0.618 nan 8.290 nan 0.000 0.559 108 H N -0.914 118.272 119.070 0.194 0.000 2.553 108 H HA 0.259 4.805 4.556 -0.016 0.000 0.276 108 H C 1.112 176.542 175.328 0.170 0.000 0.979 108 H CA 1.118 57.280 56.048 0.190 0.000 1.268 108 H CB 0.681 30.563 29.762 0.200 0.000 1.450 108 H HN 0.519 nan 8.280 nan 0.000 0.527 109 S N -1.900 113.988 115.700 0.313 0.000 2.615 109 S HA 0.406 4.865 4.470 -0.017 0.000 0.269 109 S C 1.195 175.945 174.600 0.250 0.000 1.161 109 S CA -0.323 58.028 58.200 0.252 0.000 0.817 109 S CB 1.361 64.697 63.200 0.226 0.000 1.131 109 S HN 0.114 nan 8.310 nan 0.000 0.467 110 G N 1.126 110.059 108.800 0.221 0.000 2.432 110 G HA2 -0.070 3.880 3.960 -0.017 0.000 0.219 110 G HA3 -0.070 3.880 3.960 -0.017 0.000 0.219 110 G C 1.209 176.228 174.900 0.198 0.000 1.135 110 G CA 1.120 46.354 45.100 0.224 0.000 0.767 110 G HN 0.766 nan 8.290 nan 0.000 0.550 111 S N 1.540 117.334 115.700 0.157 0.000 2.356 111 S HA -0.138 4.321 4.470 -0.017 0.000 0.223 111 S C 2.127 176.805 174.600 0.131 0.000 1.032 111 S CA 1.605 59.861 58.200 0.092 0.000 1.005 111 S CB -0.333 62.896 63.200 0.047 0.000 0.867 111 S HN 0.736 nan 8.310 nan 0.000 0.449 112 D N 2.198 122.720 120.400 0.203 0.000 2.183 112 D HA 0.044 4.673 4.640 -0.017 0.000 0.203 112 D C 1.833 178.258 176.300 0.208 0.000 0.969 112 D CA 1.151 55.304 54.000 0.256 0.000 0.842 112 D CB -0.613 40.422 40.800 0.392 0.000 0.957 112 D HN 0.355 nan 8.370 nan 0.000 0.484 113 A N 0.864 123.837 122.820 0.255 0.000 1.877 113 A HA -0.203 4.106 4.320 -0.017 0.000 0.216 113 A C 2.169 179.766 177.584 0.022 0.000 1.186 113 A CA 1.507 53.631 52.037 0.146 0.000 0.620 113 A CB -0.677 18.509 19.000 0.310 0.000 0.822 113 A HN 0.167 nan 8.150 nan 0.000 0.443 114 N N -0.291 118.508 118.700 0.165 0.000 2.120 114 N HA -0.177 4.553 4.740 -0.017 0.000 0.188 114 N C 1.768 177.442 175.510 0.273 0.000 1.024 114 N CA 1.503 54.719 53.050 0.276 0.000 0.852 114 N CB -0.369 38.316 38.487 0.330 0.000 1.003 114 N HN 0.755 nan 8.380 nan 0.000 0.424 115 E N 0.702 121.008 120.200 0.177 0.000 2.077 115 E HA -0.109 4.230 4.350 -0.017 0.000 0.193 115 E C 1.753 178.386 176.600 0.054 0.000 0.989 115 E CA 0.991 57.492 56.400 0.169 0.000 0.800 115 E CB 0.027 29.788 29.700 0.102 0.000 0.746 115 E HN 0.300 nan 8.360 nan 0.000 0.452 116 A N 1.227 123.940 122.820 -0.178 0.000 1.898 116 A HA -0.060 4.250 4.320 -0.017 0.000 0.216 116 A C 2.382 179.785 177.584 -0.302 0.000 1.181 116 A CA 1.692 53.460 52.037 -0.450 0.000 0.620 116 A CB -0.667 17.478 19.000 -1.425 0.000 0.819 116 A HN 0.405 nan 8.150 nan 0.000 0.442 117 A N -1.275 121.430 122.820 -0.191 0.000 1.877 117 A HA -0.121 4.189 4.320 -0.017 0.000 0.216 117 A C 2.171 179.789 177.584 0.058 0.000 1.186 117 A CA 1.752 53.746 52.037 -0.071 0.000 0.620 117 A CB -0.891 18.123 19.000 0.024 0.000 0.822 117 A HN 0.714 nan 8.150 nan 0.000 0.443 118 Y N 0.709 121.041 120.300 0.054 0.000 2.114 118 Y HA -0.207 4.333 4.550 -0.017 0.000 0.284 118 Y C 2.523 178.434 175.900 0.019 0.000 1.143 118 Y CA 2.064 60.166 58.100 0.004 0.000 1.135 118 Y CB -0.442 37.920 38.460 -0.164 0.000 0.980 118 Y HN 0.264 nan 8.280 nan 0.000 0.499 119 R N -0.030 120.410 120.500 -0.099 0.000 2.091 119 R HA -0.187 4.142 4.340 -0.017 0.000 0.238 119 R C 2.524 178.854 176.300 0.050 0.000 1.136 119 R CA 1.359 57.431 56.100 -0.048 0.000 0.959 119 R CB -0.803 29.551 30.300 0.090 0.000 0.856 119 R HN 0.450 nan 8.270 nan 0.000 0.437 120 A N 1.259 124.094 122.820 0.024 0.000 1.902 120 A HA -0.162 4.148 4.320 -0.017 0.000 0.217 120 A C 2.178 179.641 177.584 -0.202 0.000 1.181 120 A CA 1.316 53.276 52.037 -0.129 0.000 0.623 120 A CB -0.502 18.406 19.000 -0.153 0.000 0.818 120 A HN 0.190 nan 8.150 nan 0.000 0.443 121 I N -0.516 119.944 120.570 -0.184 0.000 2.142 121 I HA -0.227 3.933 4.170 -0.017 0.000 0.240 121 I C 2.380 178.375 176.117 -0.204 0.000 1.078 121 I CA 1.291 62.483 61.300 -0.179 0.000 1.343 121 I CB -0.389 37.533 38.000 -0.131 0.000 1.046 121 I HN 0.160 nan 8.210 nan 0.000 0.405 122 V N 0.760 120.499 119.914 -0.291 0.000 2.332 122 V HA -0.309 3.801 4.120 -0.017 0.000 0.248 122 V C 2.570 178.557 176.094 -0.177 0.000 1.055 122 V CA 1.739 63.885 62.300 -0.257 0.000 1.038 122 V CB -0.742 30.857 31.823 -0.373 0.000 0.651 122 V HN 0.372 nan 8.190 nan 0.000 0.450 123 K N 0.064 120.347 120.400 -0.195 0.000 2.057 123 K HA -0.074 4.235 4.320 -0.017 0.000 0.206 123 K C 2.179 178.641 176.600 -0.229 0.000 1.050 123 K CA 1.642 57.787 56.287 -0.236 0.000 0.935 123 K CB -0.360 31.828 32.500 -0.519 0.000 0.715 123 K HN 0.466 nan 8.250 nan 0.000 0.439 124 A N 0.149 122.832 122.820 -0.228 0.000 1.930 124 A HA -0.083 4.227 4.320 -0.017 0.000 0.215 124 A C 1.982 179.483 177.584 -0.139 0.000 1.176 124 A CA 2.073 53.996 52.037 -0.189 0.000 0.632 124 A CB -0.376 18.512 19.000 -0.186 0.000 0.819 124 A HN 0.495 nan 8.150 nan 0.000 0.445 125 T N -6.010 108.468 114.554 -0.127 0.000 2.971 125 T HA 0.419 4.759 4.350 -0.017 0.000 0.252 125 T C 1.491 176.143 174.700 -0.080 0.000 1.022 125 T CA 1.119 63.160 62.100 -0.097 0.000 0.980 125 T CB 0.370 69.184 68.868 -0.091 0.000 1.044 125 T HN 1.648 nan 8.240 nan 0.000 0.501 126 G N 2.287 111.036 108.800 -0.086 0.000 2.212 126 G HA2 -0.303 3.646 3.960 -0.017 0.000 0.266 126 G HA3 -0.303 3.646 3.960 -0.017 0.000 0.266 126 G C 0.212 175.082 174.900 -0.051 0.000 0.978 126 G CA 0.119 45.180 45.100 -0.064 0.000 0.632 126 G HN 0.684 nan 8.290 nan 0.000 0.537 127 R N 1.041 121.508 120.500 -0.054 0.000 2.235 127 R HA 0.461 4.791 4.340 -0.017 0.000 0.338 127 R C 1.565 177.854 176.300 -0.017 0.000 1.087 127 R CA 0.386 56.469 56.100 -0.029 0.000 0.948 127 R CB 0.823 31.106 30.300 -0.027 0.000 1.099 127 R HN 0.366 nan 8.270 nan 0.000 0.483 128 S N 0.963 116.670 115.700 0.012 0.000 2.501 128 S HA 0.014 4.473 4.470 -0.017 0.000 0.220 128 S C 1.207 175.913 174.600 0.176 0.000 0.997 128 S CA -0.167 58.076 58.200 0.073 0.000 0.919 128 S CB 0.351 63.593 63.200 0.070 0.000 0.778 128 S HN 0.592 nan 8.310 nan 0.000 0.523 129 G N 1.171 110.029 108.800 0.097 0.000 2.432 129 G HA2 0.469 4.419 3.960 -0.017 0.000 0.239 129 G HA3 0.469 4.419 3.960 -0.017 0.000 0.239 129 G C -0.818 174.134 174.900 0.087 0.000 1.291 129 G CA -0.187 44.960 45.100 0.077 0.000 0.863 129 G HN 0.309 nan 8.290 nan 0.000 0.560 130 V N 3.168 123.114 119.914 0.052 0.000 2.789 130 V HA 0.436 4.546 4.120 -0.017 0.000 0.311 130 V C -0.120 175.980 176.094 0.010 0.000 1.073 130 V CA -0.627 61.691 62.300 0.031 0.000 0.921 130 V CB 2.034 33.806 31.823 -0.085 0.000 1.009 130 V HN 0.662 nan 8.190 nan 0.000 0.426 131 I N 3.363 123.948 120.570 0.025 0.000 2.412 131 I HA 0.840 5.000 4.170 -0.017 0.000 0.296 131 I C 0.224 176.350 176.117 0.015 0.000 0.987 131 I CA -0.136 61.163 61.300 -0.003 0.000 1.180 131 I CB 1.757 39.760 38.000 0.006 0.000 1.340 131 I HN 0.772 nan 8.210 nan 0.000 0.455 132 A N 5.413 128.193 122.820 -0.066 0.000 2.593 132 A HA 0.787 5.097 4.320 -0.017 0.000 0.290 132 A C -1.512 175.955 177.584 -0.195 0.000 1.126 132 A CA -0.503 51.524 52.037 -0.016 0.000 0.695 132 A CB 0.991 20.113 19.000 0.204 0.000 1.290 132 A HN 0.471 nan 8.150 nan 0.000 0.414 133 F N 1.103 121.179 119.950 0.210 0.000 2.404 133 F HA 0.569 5.086 4.527 -0.018 0.000 0.339 133 F C 1.159 177.009 175.800 0.084 0.000 1.105 133 F CA 0.056 58.142 58.000 0.143 0.000 1.087 133 F CB 1.740 40.884 39.000 0.241 0.000 1.143 133 F HN 0.754 nan 8.300 nan 0.000 0.491 134 A N 2.294 125.253 122.820 0.231 0.000 2.546 134 A HA 0.390 4.699 4.320 -0.017 0.000 0.243 134 A C 1.263 178.903 177.584 0.095 0.000 1.063 134 A CA 0.707 52.814 52.037 0.117 0.000 0.757 134 A CB -0.806 18.243 19.000 0.080 0.000 0.991 134 A HN 1.554 nan 8.150 nan 0.000 0.503 135 G N 0.810 109.626 108.800 0.025 0.000 2.176 135 G HA2 0.127 4.077 3.960 -0.017 0.000 0.253 135 G HA3 0.127 4.077 3.960 -0.017 0.000 0.253 135 G C 0.667 175.533 174.900 -0.056 0.000 0.979 135 G CA 0.541 45.623 45.100 -0.030 0.000 0.641 135 G HN 2.265 nan 8.290 nan 0.000 0.530 136 A N -0.442 122.363 122.820 -0.026 0.000 2.483 136 A HA 0.539 4.849 4.320 -0.017 0.000 0.238 136 A C -0.283 177.182 177.584 -0.197 0.000 1.070 136 A CA 0.510 52.471 52.037 -0.127 0.000 0.770 136 A CB 0.361 19.305 19.000 -0.093 0.000 1.008 136 A HN 1.389 nan 8.150 nan 0.000 0.497 137 Y N 1.822 121.879 120.300 -0.405 0.000 2.338 137 Y HA 0.419 4.958 4.550 -0.018 0.000 0.328 137 Y C 0.391 176.079 175.900 -0.352 0.000 0.965 137 Y CA -0.430 57.483 58.100 -0.311 0.000 1.208 137 Y CB 1.007 39.363 38.460 -0.173 0.000 1.132 137 Y HN 0.798 nan 8.280 nan 0.000 0.469 138 H N 3.603 122.468 119.070 -0.342 0.000 2.672 138 H HA 0.483 5.029 4.556 -0.017 0.000 0.277 138 H C 0.741 175.869 175.328 -0.333 0.000 1.074 138 H CA 0.513 56.450 56.048 -0.186 0.000 1.173 138 H CB 0.802 30.513 29.762 -0.084 0.000 1.558 138 H HN 0.840 nan 8.280 nan 0.000 0.539 139 G N -0.360 108.019 108.800 -0.702 0.000 2.354 139 G HA2 -0.118 3.832 3.960 -0.017 0.000 0.582 139 G HA3 -0.118 3.832 3.960 -0.017 0.000 0.582 139 G C -0.802 173.741 174.900 -0.595 0.000 1.316 139 G CA -0.281 44.499 45.100 -0.533 0.000 0.995 139 G HN 0.220 nan 8.290 nan 0.000 0.573 140 C N 1.829 120.967 119.300 -0.271 0.000 2.778 140 C HA 0.750 5.200 4.460 -0.017 0.000 0.252 140 C C 1.025 175.951 174.990 -0.106 0.000 1.693 140 C CA 0.780 59.697 59.018 -0.169 0.000 1.724 140 C CB -2.008 25.724 27.740 -0.014 0.000 3.153 140 C HN 1.252 nan 8.230 nan 0.000 0.493 141 T N -2.817 111.661 114.554 -0.126 0.000 2.932 141 T HA 0.456 4.795 4.350 -0.017 0.000 0.289 141 T C 1.176 175.807 174.700 -0.115 0.000 1.039 141 T CA -0.438 61.613 62.100 -0.081 0.000 1.024 141 T CB 1.450 70.299 68.868 -0.031 0.000 1.090 141 T HN -0.081 nan 8.240 nan 0.000 0.496 142 V N 1.967 121.834 119.914 -0.079 0.000 2.278 142 V HA -0.145 3.965 4.120 -0.017 0.000 0.251 142 V C 2.872 178.905 176.094 -0.102 0.000 1.062 142 V CA 2.730 64.981 62.300 -0.082 0.000 1.038 142 V CB -1.442 30.354 31.823 -0.044 0.000 0.646 142 V HN 1.131 nan 8.190 nan 0.000 0.447 143 G N -0.370 108.393 108.800 -0.061 0.000 2.422 143 G HA2 -0.248 3.702 3.960 -0.017 0.000 0.218 143 G HA3 -0.248 3.702 3.960 -0.017 0.000 0.218 143 G C 1.742 176.569 174.900 -0.122 0.000 1.146 143 G CA 1.340 46.429 45.100 -0.019 0.000 0.769 143 G HN 0.684 nan 8.290 nan 0.000 0.547 144 S N -0.546 115.004 115.700 -0.251 0.000 2.503 144 S HA 0.209 4.668 4.470 -0.017 0.000 0.217 144 S C 2.014 176.084 174.600 -0.883 0.000 0.999 144 S CA 0.160 58.042 58.200 -0.530 0.000 0.914 144 S CB -0.020 63.025 63.200 -0.258 0.000 0.782 144 S HN 0.280 nan 8.310 nan 0.000 0.520 145 M N 1.303 120.558 119.600 -0.574 0.000 2.495 145 M HA 0.378 4.848 4.480 -0.017 0.000 0.237 145 M C 2.108 178.123 176.300 -0.475 0.000 1.131 145 M CA 0.348 55.342 55.300 -0.510 0.000 1.032 145 M CB -0.104 32.315 32.600 -0.303 0.000 1.513 145 M HN 0.492 nan 8.290 nan 0.000 0.488 146 A N 1.130 123.634 122.820 -0.526 0.000 1.972 146 A HA -0.026 4.284 4.320 -0.017 0.000 0.219 146 A C 0.766 178.191 177.584 -0.265 0.000 1.169 146 A CA 1.167 53.026 52.037 -0.297 0.000 0.635 146 A CB -0.455 18.465 19.000 -0.133 0.000 0.810 146 A HN 0.523 nan 8.150 nan 0.000 0.446 162 L N 2.319 123.546 121.223 0.007 0.000 2.305 162 L HA 0.665 4.995 4.340 -0.017 0.000 0.284 162 L C -0.900 175.966 176.870 -0.007 0.000 1.013 162 L CA -0.904 53.935 54.840 -0.001 0.000 0.819 162 L CB 1.672 43.729 42.059 -0.003 0.000 1.227 162 L HN 0.115 nan 8.230 nan 0.000 0.417 163 I N 6.049 126.609 120.570 -0.016 0.000 2.306 163 I HA 0.245 4.405 4.170 -0.017 0.000 0.288 163 I C -0.293 175.797 176.117 -0.045 0.000 1.036 163 I CA -0.232 61.051 61.300 -0.028 0.000 1.221 163 I CB 1.120 39.098 38.000 -0.037 0.000 1.385 163 I HN 0.416 nan 8.210 nan 0.000 0.472 164 L N 7.535 128.737 121.223 -0.034 0.000 2.276 164 L HA 0.503 4.832 4.340 -0.017 0.000 0.286 164 L C -0.444 176.395 176.870 -0.051 0.000 1.061 164 L CA -0.360 54.458 54.840 -0.037 0.000 0.807 164 L CB 1.009 43.064 42.059 -0.006 0.000 1.177 164 L HN 0.466 nan 8.230 nan 0.000 0.429 165 L N 4.989 126.166 121.223 -0.076 0.000 2.333 165 L HA 0.589 4.918 4.340 -0.017 0.000 0.269 165 L C -2.344 174.594 176.870 0.113 0.000 1.010 165 L CA -2.205 52.614 54.840 -0.035 0.000 0.818 165 L CB 1.882 43.911 42.059 -0.050 0.000 1.306 165 L HN 0.341 nan 8.230 nan 0.000 0.430 166 P HA 0.021 nan 4.420 nan 0.000 0.271 166 P C -1.207 176.160 177.300 0.113 0.000 1.216 166 P CA -0.095 62.999 63.100 -0.011 0.000 0.776 166 P CB 0.266 31.789 31.700 -0.296 0.000 0.881 167 Y N 5.191 125.451 120.300 -0.066 0.000 2.411 167 Y HA 0.193 4.733 4.550 -0.017 0.000 0.333 167 Y C -1.652 174.014 175.900 -0.391 0.000 1.186 167 Y CA -1.737 56.131 58.100 -0.388 0.000 1.381 167 Y CB 0.279 38.532 38.460 -0.345 0.000 1.273 167 Y HN 0.321 nan 8.280 nan 0.000 0.546 168 P HA 0.051 nan 4.420 nan 0.000 0.273 168 P C -1.243 175.837 177.300 -0.366 0.000 1.428 168 P CA -0.059 62.605 63.100 -0.728 0.000 0.995 168 P CB 0.560 31.416 31.700 -1.407 0.000 1.286 169 D N 5.160 125.497 120.400 -0.104 0.000 2.373 169 D HA 0.215 4.844 4.640 -0.017 0.000 0.227 169 D C -1.594 174.727 176.300 0.035 0.000 1.091 169 D CA -2.545 51.474 54.000 0.032 0.000 0.840 169 D CB 1.441 42.298 40.800 0.096 0.000 1.060 169 D HN 0.053 nan 8.370 nan 0.000 0.502 170 P HA -0.141 nan 4.420 nan 0.000 0.218 170 P C 0.964 178.336 177.300 0.121 0.000 1.148 170 P CA 0.799 63.938 63.100 0.065 0.000 0.822 170 P CB 0.050 31.792 31.700 0.071 0.000 0.784 171 Y N 0.343 120.647 120.300 0.006 0.000 2.519 171 Y HA 0.098 4.638 4.550 -0.017 0.000 0.287 171 Y C 0.604 176.511 175.900 0.012 0.000 1.128 171 Y CA 0.660 58.766 58.100 0.011 0.000 1.282 171 Y CB 0.266 38.735 38.460 0.015 0.000 1.027 171 Y HN -0.215 nan 8.280 nan 0.000 0.551 172 R N 0.694 121.221 120.500 0.045 0.000 2.718 172 R HA 0.262 4.591 4.340 -0.017 0.000 0.266 172 R C -2.836 173.477 176.300 0.022 0.000 1.776 172 R CA -1.727 54.365 56.100 -0.013 0.000 1.567 172 R CB 0.677 30.991 30.300 0.024 0.000 1.336 172 R HN 0.056 nan 8.270 nan 0.000 0.619 173 P HA -0.082 nan 4.420 nan 0.000 0.271 173 P C -1.118 176.233 177.300 0.086 0.000 1.233 173 P CA -0.148 62.972 63.100 0.034 0.000 0.789 173 P CB 0.502 32.208 31.700 0.009 0.000 0.951 174 Y N 1.311 121.597 120.300 -0.022 0.000 2.330 174 Y HA 0.306 4.845 4.550 -0.017 0.000 0.336 174 Y C 1.058 176.963 175.900 0.007 0.000 1.036 174 Y CA -0.655 57.443 58.100 -0.003 0.000 1.125 174 Y CB 0.952 39.415 38.460 0.006 0.000 1.194 174 Y HN 0.324 nan 8.280 nan 0.000 0.469 175 R N 4.200 124.303 120.500 -0.662 0.000 3.502 175 R HA -0.355 3.975 4.340 -0.017 0.000 0.266 175 R C 0.089 176.266 176.300 -0.205 0.000 1.077 175 R CA 1.092 56.892 56.100 -0.500 0.000 0.718 175 R CB -1.647 28.291 30.300 -0.603 0.000 1.120 175 R HN 0.911 nan 8.270 nan 0.000 0.457 176 N N 0.110 118.733 118.700 -0.128 0.000 2.747 176 N HA -0.188 4.542 4.740 -0.017 0.000 0.249 176 N C -1.397 174.093 175.510 -0.034 0.000 1.107 176 N CA 1.476 54.486 53.050 -0.066 0.000 0.707 176 N CB -0.393 38.056 38.487 -0.064 0.000 1.054 176 N HN 0.491 nan 8.380 nan 0.000 0.555 177 D N -0.815 119.577 120.400 -0.013 0.000 2.446 177 D HA 0.368 4.997 4.640 -0.017 0.000 0.251 177 D C -1.861 174.460 176.300 0.034 0.000 1.137 177 D CA -1.827 52.186 54.000 0.022 0.000 0.890 177 D CB 1.193 42.023 40.800 0.050 0.000 1.071 177 D HN 0.096 nan 8.370 nan 0.000 0.528 178 P HA -0.077 nan 4.420 nan 0.000 0.226 178 P C 1.441 178.760 177.300 0.031 0.000 1.153 178 P CA 0.939 64.052 63.100 0.021 0.000 0.777 178 P CB 0.185 31.896 31.700 0.018 0.000 0.794 179 T N -4.207 110.376 114.554 0.049 0.000 2.821 179 T HA 0.042 4.382 4.350 -0.017 0.000 0.267 179 T C 1.742 176.499 174.700 0.096 0.000 1.046 179 T CA 1.500 63.643 62.100 0.071 0.000 1.139 179 T CB -1.149 67.767 68.868 0.080 0.000 0.871 179 T HN 0.233 nan 8.240 nan 0.000 0.454 180 G N 0.780 109.640 108.800 0.099 0.000 2.179 180 G HA2 -0.189 3.760 3.960 -0.017 0.000 0.220 180 G HA3 -0.189 3.760 3.960 -0.017 0.000 0.220 180 G C 0.510 175.577 174.900 0.278 0.000 0.990 180 G CA 0.361 45.531 45.100 0.117 0.000 0.646 180 G HN 0.493 nan 8.290 nan 0.000 0.517 181 D N 0.705 121.232 120.400 0.212 0.000 2.264 181 D HA 0.173 4.802 4.640 -0.017 0.000 0.208 181 D C 2.547 178.961 176.300 0.189 0.000 0.966 181 D CA 1.327 55.442 54.000 0.192 0.000 0.864 181 D CB -0.341 40.535 40.800 0.126 0.000 0.933 181 D HN 0.673 nan 8.370 nan 0.000 0.499 182 A N 0.470 123.408 122.820 0.198 0.000 2.015 182 A HA -0.081 4.229 4.320 -0.017 0.000 0.219 182 A C 2.257 180.034 177.584 0.322 0.000 1.163 182 A CA 0.560 52.733 52.037 0.228 0.000 0.646 182 A CB -0.493 18.625 19.000 0.196 0.000 0.806 182 A HN 0.192 nan 8.150 nan 0.000 0.448 183 I N -0.428 120.344 120.570 0.336 0.000 2.252 183 I HA -0.215 3.944 4.170 -0.017 0.000 0.245 183 I C 2.160 178.454 176.117 0.295 0.000 1.102 183 I CA 0.940 62.406 61.300 0.276 0.000 1.385 183 I CB -0.312 37.833 38.000 0.242 0.000 1.064 183 I HN 0.263 nan 8.210 nan 0.000 0.414 184 L N 0.038 121.446 121.223 0.309 0.000 2.201 184 L HA -0.163 4.167 4.340 -0.017 0.000 0.212 184 L C 2.512 179.452 176.870 0.118 0.000 1.105 184 L CA 1.215 56.159 54.840 0.173 0.000 0.775 184 L CB -0.846 41.269 42.059 0.093 0.000 0.913 184 L HN 0.263 nan 8.230 nan 0.000 0.440 185 T N -0.016 114.620 114.554 0.136 0.000 2.809 185 T HA -0.116 4.223 4.350 -0.017 0.000 0.260 185 T C 1.954 176.715 174.700 0.102 0.000 1.039 185 T CA 0.709 62.873 62.100 0.105 0.000 1.141 185 T CB -0.092 68.841 68.868 0.107 0.000 0.869 185 T HN 0.202 nan 8.240 nan 0.000 0.437 186 L N 1.181 122.488 121.223 0.139 0.000 2.042 186 L HA -0.078 4.251 4.340 -0.017 0.000 0.210 186 L C 2.413 179.321 176.870 0.064 0.000 1.076 186 L CA 1.420 56.330 54.840 0.116 0.000 0.749 186 L CB -0.479 41.658 42.059 0.130 0.000 0.893 186 L HN 0.297 nan 8.230 nan 0.000 0.432 187 L N -0.391 120.874 121.223 0.070 0.000 2.012 187 L HA -0.253 4.076 4.340 -0.017 0.000 0.210 187 L C 2.433 179.278 176.870 -0.043 0.000 1.073 187 L CA 2.390 57.245 54.840 0.026 0.000 0.748 187 L CB -0.872 41.234 42.059 0.079 0.000 0.891 187 L HN 0.346 nan 8.230 nan 0.000 0.431 188 T N -0.154 114.387 114.554 -0.021 0.000 2.720 188 T HA -0.232 4.108 4.350 -0.017 0.000 0.268 188 T C 1.661 176.352 174.700 -0.015 0.000 1.037 188 T CA 1.793 63.875 62.100 -0.029 0.000 1.144 188 T CB -0.187 68.692 68.868 0.017 0.000 0.864 188 T HN 0.461 nan 8.240 nan 0.000 0.444 189 E N 0.582 120.787 120.200 0.009 0.000 2.072 189 E HA -0.090 4.250 4.350 -0.017 0.000 0.191 189 E C 2.449 179.049 176.600 0.000 0.000 0.985 189 E CA 0.734 57.143 56.400 0.016 0.000 0.801 189 E CB 0.026 29.747 29.700 0.035 0.000 0.750 189 E HN 0.284 nan 8.360 nan 0.000 0.452 190 K N 0.361 120.754 120.400 -0.011 0.000 2.097 190 K HA -0.110 4.200 4.320 -0.017 0.000 0.205 190 K C 2.090 178.664 176.600 -0.043 0.000 1.050 190 K CA 0.639 56.913 56.287 -0.021 0.000 0.938 190 K CB -0.172 32.314 32.500 -0.023 0.000 0.718 190 K HN 0.084 nan 8.250 nan 0.000 0.442 191 L N 1.024 122.196 121.223 -0.086 0.000 2.056 191 L HA -0.040 4.289 4.340 -0.017 0.000 0.207 191 L C 2.407 179.255 176.870 -0.036 0.000 1.078 191 L CA 1.595 56.361 54.840 -0.125 0.000 0.749 191 L CB -1.151 40.703 42.059 -0.342 0.000 0.901 191 L HN 0.100 nan 8.230 nan 0.000 0.433 192 A N -0.850 121.966 122.820 -0.007 0.000 2.019 192 A HA -0.111 4.199 4.320 -0.017 0.000 0.219 192 A C 2.360 179.953 177.584 0.015 0.000 1.164 192 A CA 1.579 53.632 52.037 0.025 0.000 0.644 192 A CB -0.737 18.280 19.000 0.029 0.000 0.805 192 A HN 0.380 nan 8.150 nan 0.000 0.449 193 A N -1.399 121.424 122.820 0.005 0.000 2.119 193 A HA 0.423 4.732 4.320 -0.017 0.000 0.216 193 A C 0.901 178.488 177.584 0.004 0.000 1.152 193 A CA 0.964 53.004 52.037 0.006 0.000 0.708 193 A CB -0.201 18.802 19.000 0.005 0.000 0.805 193 A HN 0.500 nan 8.150 nan 0.000 0.460 194 V N 0.078 119.993 119.914 0.001 0.000 2.914 194 V HA 0.447 4.556 4.120 -0.017 0.000 0.314 194 V C -2.629 173.469 176.094 0.007 0.000 1.084 194 V CA -2.314 59.987 62.300 0.002 0.000 0.963 194 V CB 2.077 33.897 31.823 -0.005 0.000 1.025 194 V HN 0.139 nan 8.190 nan 0.000 0.432 195 P HA 0.178 nan 4.420 nan 0.000 0.265 195 P C -0.676 176.634 177.300 0.016 0.000 1.187 195 P CA 0.161 63.266 63.100 0.010 0.000 0.766 195 P CB 0.327 32.030 31.700 0.005 0.000 0.820 196 A N 2.836 125.669 122.820 0.021 0.000 2.531 196 A HA 0.418 4.727 4.320 -0.017 0.000 0.236 196 A C 1.482 179.075 177.584 0.014 0.000 1.062 196 A CA 0.603 52.658 52.037 0.030 0.000 0.760 196 A CB -1.178 17.833 19.000 0.018 0.000 0.995 196 A HN 0.921 nan 8.150 nan 0.000 0.501 197 G N 0.950 109.759 108.800 0.015 0.000 2.143 197 G HA2 -0.235 3.715 3.960 -0.017 0.000 0.248 197 G HA3 -0.235 3.715 3.960 -0.017 0.000 0.248 197 G C 0.889 175.787 174.900 -0.004 0.000 0.991 197 G CA 1.238 46.337 45.100 -0.001 0.000 0.689 197 G HN 2.036 nan 8.290 nan 0.000 0.522 198 S N -1.179 114.522 115.700 0.001 0.000 2.483 198 S HA 0.434 4.893 4.470 -0.017 0.000 0.221 198 S C 0.902 175.505 174.600 0.004 0.000 1.030 198 S CA 0.106 58.307 58.200 0.002 0.000 0.925 198 S CB 0.513 63.715 63.200 0.004 0.000 0.795 198 S HN 0.379 nan 8.310 nan 0.000 0.511 199 I N 3.017 123.585 120.570 -0.003 0.000 2.325 199 I HA 0.394 4.554 4.170 -0.017 0.000 0.291 199 I C 1.490 177.601 176.117 -0.010 0.000 1.019 199 I CA -0.128 61.169 61.300 -0.005 0.000 1.302 199 I CB 0.411 38.391 38.000 -0.033 0.000 1.401 199 I HN 0.312 nan 8.210 nan 0.000 0.485 200 G N 5.100 113.904 108.800 0.007 0.000 2.510 200 G HA2 0.360 4.310 3.960 -0.017 0.000 0.212 200 G HA3 0.360 4.310 3.960 -0.017 0.000 0.212 200 G C 0.474 175.358 174.900 -0.027 0.000 1.151 200 G CA 0.531 45.623 45.100 -0.013 0.000 0.817 200 G HN 0.681 nan 8.290 nan 0.000 0.534 201 A N -0.841 121.982 122.820 0.004 0.000 2.515 201 A HA 0.816 5.126 4.320 -0.017 0.000 0.298 201 A C -0.884 176.691 177.584 -0.016 0.000 1.059 201 A CA 0.018 52.031 52.037 -0.040 0.000 0.698 201 A CB 1.565 20.554 19.000 -0.018 0.000 1.289 201 A HN 1.051 nan 8.150 nan 0.000 0.404 202 A N 1.111 123.886 122.820 -0.076 0.000 2.304 202 A HA 0.736 5.045 4.320 -0.017 0.000 0.314 202 A C -1.261 176.316 177.584 -0.012 0.000 1.187 202 A CA -0.321 51.743 52.037 0.044 0.000 0.810 202 A CB 0.057 19.122 19.000 0.109 0.000 1.183 202 A HN 0.667 nan 8.150 nan 0.000 0.487 203 F N 2.414 122.365 119.950 0.002 0.000 2.405 203 F HA 0.566 5.084 4.527 -0.017 0.000 0.355 203 F C 0.176 176.144 175.800 0.279 0.000 1.121 203 F CA -0.129 57.878 58.000 0.011 0.000 1.112 203 F CB 1.241 40.069 39.000 -0.287 0.000 1.126 203 F HN 0.353 nan 8.300 nan 0.000 0.481 204 I N 3.003 123.853 120.570 0.466 0.000 2.545 204 I HA 0.306 4.466 4.170 -0.017 0.000 0.292 204 I C -0.720 175.725 176.117 0.547 0.000 1.040 204 I CA -0.816 60.841 61.300 0.595 0.000 1.068 204 I CB 2.160 40.452 38.000 0.487 0.000 1.251 204 I HN 0.466 nan 8.210 nan 0.000 0.424 205 E N 6.927 127.445 120.200 0.530 0.000 2.174 205 E HA 0.217 4.556 4.350 -0.017 0.000 0.282 205 E C -1.786 175.041 176.600 0.378 0.000 0.992 205 E CA -1.627 55.003 56.400 0.383 0.000 0.803 205 E CB 1.357 31.188 29.700 0.219 0.000 1.090 205 E HN 0.365 nan 8.360 nan 0.000 0.396 206 P HA 0.016 nan 4.420 nan 0.000 0.236 206 P C -0.005 177.467 177.300 0.287 0.000 1.177 206 P CA 0.817 64.138 63.100 0.367 0.000 0.773 206 P CB 0.594 32.527 31.700 0.388 0.000 0.878 207 I N -0.201 120.494 120.570 0.208 0.000 2.548 207 I HA 0.228 4.388 4.170 -0.017 0.000 0.287 207 I C -0.076 176.014 176.117 -0.044 0.000 1.103 207 I CA -0.779 60.584 61.300 0.104 0.000 1.049 207 I CB 2.840 40.882 38.000 0.069 0.000 1.232 207 I HN -0.276 nan 8.210 nan 0.000 0.429 208 Q N 3.982 123.582 119.800 -0.334 0.000 2.323 208 Q HA 0.175 4.505 4.340 -0.017 0.000 0.257 208 Q C 0.969 176.812 176.000 -0.262 0.000 1.022 208 Q CA -0.175 55.310 55.803 -0.530 0.000 0.919 208 Q CB 1.179 29.128 28.738 -1.315 0.000 1.220 208 Q HN 0.914 nan 8.270 nan 0.000 0.427 209 S N 2.728 118.350 115.700 -0.131 0.000 2.336 209 S HA -0.200 4.259 4.470 -0.017 0.000 0.214 209 S C 1.318 175.862 174.600 -0.094 0.000 1.032 209 S CA 1.544 59.710 58.200 -0.057 0.000 1.001 209 S CB -0.346 62.856 63.200 0.004 0.000 0.953 209 S HN 0.823 nan 8.310 nan 0.000 0.430 210 D N 1.821 122.141 120.400 -0.133 0.000 2.218 210 D HA 0.035 4.664 4.640 -0.017 0.000 0.204 210 D C 1.938 178.126 176.300 -0.186 0.000 0.976 210 D CA 1.129 55.011 54.000 -0.196 0.000 0.853 210 D CB -0.780 39.902 40.800 -0.197 0.000 0.939 210 D HN 0.519 nan 8.370 nan 0.000 0.481 211 G N -0.991 107.700 108.800 -0.182 0.000 2.509 211 G HA2 0.134 4.083 3.960 -0.017 0.000 0.218 211 G HA3 0.134 4.083 3.960 -0.017 0.000 0.218 211 G C 1.024 175.853 174.900 -0.119 0.000 1.124 211 G CA 0.434 45.433 45.100 -0.167 0.000 0.776 211 G HN 0.628 nan 8.290 nan 0.000 0.547 212 G N -0.472 108.264 108.800 -0.107 0.000 2.468 212 G HA2 -0.002 3.948 3.960 -0.017 0.000 0.143 212 G HA3 -0.002 3.948 3.960 -0.017 0.000 0.143 212 G C 0.382 175.251 174.900 -0.052 0.000 1.065 212 G CA -0.166 44.900 45.100 -0.057 0.000 0.776 212 G HN 0.999 nan 8.290 nan 0.000 0.486 213 L N -1.035 120.153 121.223 -0.060 0.000 3.717 213 L HA -0.169 4.161 4.340 -0.017 0.000 0.414 213 L C 0.724 177.572 176.870 -0.037 0.000 1.228 213 L CA 1.263 56.083 54.840 -0.033 0.000 0.918 213 L CB -1.353 40.711 42.059 0.009 0.000 1.865 213 L HN 0.596 nan 8.230 nan 0.000 0.922 214 I N 0.217 120.738 120.570 -0.081 0.000 2.436 214 I HA 0.106 4.266 4.170 -0.017 0.000 0.289 214 I C 0.922 177.081 176.117 0.069 0.000 1.083 214 I CA -0.298 60.992 61.300 -0.017 0.000 1.372 214 I CB 0.862 38.850 38.000 -0.020 0.000 1.408 214 I HN -0.104 nan 8.210 nan 0.000 0.516 215 V N 9.320 129.279 119.914 0.075 0.000 2.488 215 V HA 0.192 4.301 4.120 -0.017 0.000 0.277 215 V C -1.654 174.505 176.094 0.109 0.000 1.046 215 V CA -1.350 61.008 62.300 0.097 0.000 0.986 215 V CB 0.521 32.370 31.823 0.043 0.000 0.989 215 V HN 0.621 nan 8.190 nan 0.000 0.475 216 P HA 0.285 nan 4.420 nan 0.000 0.274 216 P C -2.655 174.632 177.300 -0.022 0.000 1.256 216 P CA -1.743 61.311 63.100 -0.076 0.000 0.795 216 P CB -0.201 31.336 31.700 -0.271 0.000 1.038 217 P HA 0.029 nan 4.420 nan 0.000 0.269 217 P C -0.315 177.040 177.300 0.093 0.000 1.209 217 P CA 0.210 63.324 63.100 0.023 0.000 0.776 217 P CB 0.069 31.775 31.700 0.010 0.000 0.876 218 D N 0.982 121.441 120.400 0.098 0.000 2.533 218 D HA 0.183 4.812 4.640 -0.017 0.000 0.236 218 D C 1.494 177.879 176.300 0.142 0.000 1.137 218 D CA 1.607 55.679 54.000 0.119 0.000 0.867 218 D CB -0.316 40.542 40.800 0.097 0.000 1.170 218 D HN 0.705 nan 8.370 nan 0.000 0.474 219 G N 3.020 111.916 108.800 0.160 0.000 2.284 219 G HA2 -0.410 3.540 3.960 -0.017 0.000 0.247 219 G HA3 -0.410 3.540 3.960 -0.017 0.000 0.247 219 G C 0.816 175.806 174.900 0.150 0.000 1.012 219 G CA 0.333 45.519 45.100 0.144 0.000 0.618 219 G HN 0.606 nan 8.290 nan 0.000 0.521 220 F N 1.538 121.509 119.950 0.036 0.000 2.065 220 F HA 0.050 4.567 4.527 -0.017 0.000 0.298 220 F C 2.542 178.356 175.800 0.023 0.000 1.112 220 F CA 2.524 60.529 58.000 0.009 0.000 1.212 220 F CB -0.323 38.637 39.000 -0.067 0.000 0.975 220 F HN 0.218 nan 8.300 nan 0.000 0.476 221 L N 0.003 121.291 121.223 0.109 0.000 2.093 221 L HA -0.187 4.142 4.340 -0.017 0.000 0.208 221 L C 2.705 179.441 176.870 -0.223 0.000 1.085 221 L CA 1.529 56.336 54.840 -0.054 0.000 0.755 221 L CB -0.737 41.392 42.059 0.117 0.000 0.904 221 L HN 0.171 nan 8.230 nan 0.000 0.435 222 R N 0.815 121.305 120.500 -0.017 0.000 2.083 222 R HA -0.196 4.133 4.340 -0.017 0.000 0.237 222 R C 2.307 178.560 176.300 -0.079 0.000 1.137 222 R CA 1.605 57.718 56.100 0.022 0.000 0.951 222 R CB -0.041 30.342 30.300 0.137 0.000 0.851 222 R HN 0.258 nan 8.270 nan 0.000 0.434 223 K N -0.364 119.979 120.400 -0.095 0.000 2.026 223 K HA -0.193 4.117 4.320 -0.017 0.000 0.208 223 K C 1.999 178.482 176.600 -0.196 0.000 1.048 223 K CA 1.739 57.948 56.287 -0.130 0.000 0.929 223 K CB -0.355 32.069 32.500 -0.126 0.000 0.713 223 K HN 0.195 nan 8.250 nan 0.000 0.439 224 F N 1.641 121.305 119.950 -0.477 0.000 2.161 224 F HA -0.235 4.281 4.527 -0.017 0.000 0.300 224 F C 2.173 177.784 175.800 -0.314 0.000 1.089 224 F CA 1.407 59.131 58.000 -0.460 0.000 1.282 224 F CB -0.110 38.537 39.000 -0.587 0.000 1.010 224 F HN -0.016 nan 8.300 nan 0.000 0.485 225 A N 0.026 122.657 122.820 -0.315 0.000 1.930 225 A HA -0.169 4.140 4.320 -0.017 0.000 0.217 225 A C 1.921 179.359 177.584 -0.243 0.000 1.175 225 A CA 1.820 53.653 52.037 -0.342 0.000 0.627 225 A CB -0.912 17.848 19.000 -0.399 0.000 0.815 225 A HN 0.435 nan 8.150 nan 0.000 0.443 226 D N 0.374 120.666 120.400 -0.179 0.000 2.092 226 D HA -0.162 4.468 4.640 -0.017 0.000 0.193 226 D C 1.830 178.052 176.300 -0.129 0.000 0.994 226 D CA 1.420 55.349 54.000 -0.119 0.000 0.828 226 D CB -0.473 40.279 40.800 -0.082 0.000 0.963 226 D HN 0.529 nan 8.370 nan 0.000 0.450 227 I N 0.638 121.101 120.570 -0.178 0.000 2.208 227 I HA -0.308 3.852 4.170 -0.017 0.000 0.245 227 I C 2.534 178.590 176.117 -0.101 0.000 1.097 227 I CA 0.767 61.991 61.300 -0.126 0.000 1.363 227 I CB -0.251 37.618 38.000 -0.218 0.000 1.051 227 I HN 0.077 nan 8.210 nan 0.000 0.413 228 C N 0.359 119.469 119.300 -0.316 0.000 2.432 228 C HA -0.156 4.294 4.460 -0.017 0.000 0.277 228 C C 2.922 177.846 174.990 -0.110 0.000 1.249 228 C CA 0.790 59.645 59.018 -0.272 0.000 1.725 228 C CB -1.106 26.394 27.740 -0.400 0.000 2.028 228 C HN 0.417 nan 8.230 nan 0.000 0.477 229 R N 1.219 121.652 120.500 -0.110 0.000 2.092 229 R HA 0.005 4.335 4.340 -0.017 0.000 0.231 229 R C 2.286 178.549 176.300 -0.062 0.000 1.119 229 R CA 1.460 57.517 56.100 -0.072 0.000 0.970 229 R CB -0.852 29.410 30.300 -0.063 0.000 0.864 229 R HN 0.531 nan 8.270 nan 0.000 0.440 230 A N -0.056 122.726 122.820 -0.063 0.000 2.084 230 A HA -0.178 4.132 4.320 -0.017 0.000 0.221 230 A C 1.137 178.587 177.584 -0.225 0.000 1.161 230 A CA 1.528 53.492 52.037 -0.121 0.000 0.653 230 A CB -0.495 18.437 19.000 -0.114 0.000 0.802 230 A HN 0.420 nan 8.150 nan 0.000 0.457 231 H N -1.990 117.016 119.070 -0.106 0.000 2.672 231 H HA 0.281 4.827 4.556 -0.017 0.000 0.277 231 H C 1.409 176.686 175.328 -0.085 0.000 1.074 231 H CA 0.356 56.348 56.048 -0.093 0.000 1.173 231 H CB 0.303 30.001 29.762 -0.107 0.000 1.558 231 H HN 0.619 nan 8.280 nan 0.000 0.539 232 G N 1.968 110.764 108.800 -0.008 0.000 2.176 232 G HA2 -0.277 3.672 3.960 -0.017 0.000 0.252 232 G HA3 -0.277 3.672 3.960 -0.017 0.000 0.252 232 G C 0.035 174.914 174.900 -0.035 0.000 1.024 232 G CA 0.105 45.186 45.100 -0.030 0.000 0.755 232 G HN 0.324 nan 8.290 nan 0.000 0.507 233 I N 0.515 121.059 120.570 -0.044 0.000 2.336 233 I HA 0.392 4.552 4.170 -0.017 0.000 0.292 233 I C 0.887 176.948 176.117 -0.093 0.000 0.991 233 I CA -0.982 60.274 61.300 -0.073 0.000 1.227 233 I CB 1.255 39.194 38.000 -0.102 0.000 1.366 233 I HN -0.011 nan 8.210 nan 0.000 0.466 234 L N 6.884 128.051 121.223 -0.094 0.000 2.410 234 L HA 0.219 4.549 4.340 -0.017 0.000 0.273 234 L C -0.239 176.554 176.870 -0.128 0.000 1.152 234 L CA -0.380 54.397 54.840 -0.105 0.000 0.855 234 L CB 0.580 42.567 42.059 -0.120 0.000 1.129 234 L HN 0.290 nan 8.230 nan 0.000 0.463 235 V N 4.799 124.659 119.914 -0.090 0.000 2.364 235 V HA 0.217 4.326 4.120 -0.017 0.000 0.272 235 V C 0.137 176.183 176.094 -0.079 0.000 1.036 235 V CA -0.502 61.765 62.300 -0.056 0.000 0.880 235 V CB 1.510 33.342 31.823 0.015 0.000 0.991 235 V HN 0.414 nan 8.190 nan 0.000 0.460 236 V N 4.901 124.691 119.914 -0.208 0.000 2.347 236 V HA 0.264 4.373 4.120 -0.017 0.000 0.280 236 V C 0.101 176.150 176.094 -0.075 0.000 1.021 236 V CA -0.450 61.656 62.300 -0.324 0.000 0.847 236 V CB 1.467 32.691 31.823 -0.999 0.000 0.990 236 V HN 0.974 nan 8.190 nan 0.000 0.444 237 C N 5.070 124.416 119.300 0.076 0.000 2.255 237 C HA 0.435 4.884 4.460 -0.017 0.000 0.326 237 C C 0.052 175.187 174.990 0.243 0.000 1.258 237 C CA -0.607 58.558 59.018 0.246 0.000 1.676 237 C CB -0.106 27.826 27.740 0.320 0.000 2.314 237 C HN 0.924 nan 8.230 nan 0.000 0.509 238 D N 3.993 124.583 120.400 0.317 0.000 2.411 238 D HA 0.180 4.810 4.640 -0.017 0.000 0.225 238 D C 0.428 176.924 176.300 0.326 0.000 1.156 238 D CA 0.263 54.470 54.000 0.345 0.000 0.874 238 D CB 0.617 41.714 40.800 0.495 0.000 1.034 238 D HN 0.724 nan 8.370 nan 0.000 0.502 239 E N 2.795 123.168 120.200 0.289 0.000 2.609 239 E HA 0.073 4.413 4.350 -0.017 0.000 0.208 239 E C 1.429 178.171 176.600 0.238 0.000 1.013 239 E CA -0.111 56.450 56.400 0.269 0.000 1.093 239 E CB 1.046 30.922 29.700 0.293 0.000 1.129 239 E HN 0.311 nan 8.360 nan 0.000 0.450 240 V N 1.005 121.065 119.914 0.244 0.000 2.407 240 V HA -0.273 3.836 4.120 -0.017 0.000 0.248 240 V C 2.282 178.497 176.094 0.201 0.000 1.055 240 V CA 2.045 64.480 62.300 0.225 0.000 1.049 240 V CB -0.240 31.730 31.823 0.244 0.000 0.662 240 V HN 0.162 nan 8.190 nan 0.000 0.455 241 K N -0.675 119.843 120.400 0.197 0.000 2.242 241 K HA 0.094 4.403 4.320 -0.017 0.000 0.200 241 K C 1.422 178.113 176.600 0.152 0.000 1.050 241 K CA 1.012 57.404 56.287 0.175 0.000 0.981 241 K CB 0.483 33.082 32.500 0.165 0.000 0.795 241 K HN 0.213 nan 8.250 nan 0.000 0.477 242 V N 0.057 120.064 119.914 0.154 0.000 3.432 242 V HA 0.363 4.473 4.120 -0.017 0.000 0.298 242 V C 0.725 176.899 176.094 0.132 0.000 1.464 242 V CA 0.143 62.522 62.300 0.131 0.000 1.046 242 V CB 0.751 32.651 31.823 0.129 0.000 0.887 242 V HN 0.384 nan 8.190 nan 0.000 0.441 243 G N -0.666 108.227 108.800 0.156 0.000 2.588 243 G HA2 0.496 4.446 3.960 -0.017 0.000 0.281 243 G HA3 0.496 4.446 3.960 -0.017 0.000 0.281 243 G C 0.007 174.965 174.900 0.096 0.000 1.236 243 G CA -0.589 44.606 45.100 0.157 0.000 0.969 243 G HN 0.304 nan 8.290 nan 0.000 0.504 244 L N -1.330 119.923 121.223 0.049 0.000 3.634 244 L HA -0.247 4.083 4.340 -0.017 0.000 0.647 244 L C 1.494 178.348 176.870 -0.027 0.000 1.199 244 L CA 0.308 55.138 54.840 -0.016 0.000 1.027 244 L CB -1.857 40.221 42.059 0.031 0.000 1.511 244 L HN 1.962 nan 8.230 nan 0.000 0.855 245 A N 0.381 123.162 122.820 -0.065 0.000 4.159 245 A HA -0.369 3.941 4.320 -0.017 0.000 0.263 245 A C 1.749 179.332 177.584 -0.002 0.000 0.889 245 A CA 2.084 54.095 52.037 -0.045 0.000 1.227 245 A CB -1.097 17.876 19.000 -0.045 0.000 1.051 245 A HN 0.813 nan 8.150 nan 0.000 0.820 246 R N 1.108 121.619 120.500 0.018 0.000 2.096 246 R HA -0.116 4.214 4.340 -0.017 0.000 0.235 246 R C 2.167 178.492 176.300 0.041 0.000 1.127 246 R CA 2.422 58.542 56.100 0.034 0.000 0.968 246 R CB -0.361 29.971 30.300 0.052 0.000 0.861 246 R HN 1.069 nan 8.270 nan 0.000 0.440 247 S N -1.877 113.859 115.700 0.060 0.000 2.562 247 S HA 0.191 4.651 4.470 -0.017 0.000 0.221 247 S C 1.360 176.042 174.600 0.137 0.000 0.975 247 S CA 0.317 58.555 58.200 0.062 0.000 0.918 247 S CB 0.678 63.920 63.200 0.070 0.000 0.772 247 S HN 0.628 nan 8.310 nan 0.000 0.531 248 G N 0.948 109.819 108.800 0.119 0.000 2.232 248 G HA2 -0.171 3.778 3.960 -0.017 0.000 0.226 248 G HA3 -0.171 3.778 3.960 -0.017 0.000 0.226 248 G C 0.154 175.096 174.900 0.069 0.000 0.996 248 G CA -0.248 44.919 45.100 0.113 0.000 0.626 248 G HN 0.495 nan 8.290 nan 0.000 0.509 249 R N -0.544 120.004 120.500 0.079 0.000 2.902 249 R HA 0.712 5.041 4.340 -0.017 0.000 0.258 249 R C 1.122 177.356 176.300 -0.110 0.000 1.071 249 R CA -0.605 55.436 56.100 -0.098 0.000 1.024 249 R CB 0.721 30.858 30.300 -0.272 0.000 1.184 249 R HN 0.235 nan 8.270 nan 0.000 0.492 250 L N 1.050 122.148 121.223 -0.208 0.000 1.989 250 L HA -0.101 4.228 4.340 -0.017 0.000 0.211 250 L C 0.381 176.997 176.870 -0.424 0.000 1.071 250 L CA 2.001 56.643 54.840 -0.330 0.000 0.749 250 L CB -0.187 41.604 42.059 -0.446 0.000 0.890 250 L HN 0.406 nan 8.230 nan 0.000 0.431 251 H N -2.428 116.507 119.070 -0.225 0.000 2.495 251 H HA 0.170 4.715 4.556 -0.017 0.000 0.348 251 H C 0.626 175.746 175.328 -0.346 0.000 1.113 251 H CA -0.241 55.618 56.048 -0.315 0.000 1.195 251 H CB 1.384 30.728 29.762 -0.697 0.000 1.521 251 H HN 0.129 nan 8.280 nan 0.000 0.509 252 C N 3.643 122.963 119.300 0.035 0.000 2.432 252 C HA -0.156 4.294 4.460 -0.017 0.000 0.280 252 C C 2.558 177.640 174.990 0.153 0.000 1.353 252 C CA 0.651 59.770 59.018 0.168 0.000 1.766 252 C CB -1.732 26.127 27.740 0.198 0.000 1.924 252 C HN 0.769 nan 8.230 nan 0.000 0.509 253 F N 1.399 121.405 119.950 0.093 0.000 2.451 253 F HA 0.038 4.554 4.527 -0.017 0.000 0.299 253 F C 1.827 177.519 175.800 -0.179 0.000 1.101 253 F CA 1.253 59.158 58.000 -0.159 0.000 1.436 253 F CB -1.365 37.332 39.000 -0.506 0.000 1.074 253 F HN 0.239 nan 8.300 nan 0.000 0.553 254 E N -0.026 119.903 120.200 -0.452 0.000 2.204 254 E HA -0.181 4.159 4.350 -0.017 0.000 0.195 254 E C 1.719 178.213 176.600 -0.177 0.000 0.990 254 E CA 1.123 57.338 56.400 -0.308 0.000 0.821 254 E CB -0.419 29.016 29.700 -0.442 0.000 0.750 254 E HN 0.628 nan 8.360 nan 0.000 0.477 255 H N 0.002 119.054 119.070 -0.029 0.000 2.546 255 H HA 0.023 4.568 4.556 -0.017 0.000 0.277 255 H C 1.105 176.495 175.328 0.104 0.000 1.004 255 H CA 0.749 56.820 56.048 0.039 0.000 1.231 255 H CB 0.500 30.294 29.762 0.053 0.000 1.382 255 H HN 0.117 nan 8.280 nan 0.000 0.580 256 E N -0.325 120.027 120.200 0.253 0.000 2.526 256 E HA 0.110 4.450 4.350 -0.017 0.000 0.208 256 E C 1.298 178.118 176.600 0.366 0.000 0.997 256 E CA 0.221 56.833 56.400 0.354 0.000 0.961 256 E CB 0.724 30.756 29.700 0.554 0.000 1.030 256 E HN 0.514 nan 8.360 nan 0.000 0.483 257 G N 2.229 111.165 108.800 0.227 0.000 2.225 257 G HA2 -0.295 3.655 3.960 -0.017 0.000 0.267 257 G HA3 -0.295 3.655 3.960 -0.017 0.000 0.267 257 G C 0.030 175.096 174.900 0.278 0.000 1.024 257 G CA 1.160 46.379 45.100 0.198 0.000 0.784 257 G HN 0.313 nan 8.290 nan 0.000 0.507 258 F N -2.306 117.724 119.950 0.133 0.000 2.643 258 F HA 0.821 5.338 4.527 -0.018 0.000 0.314 258 F C -0.780 175.031 175.800 0.018 0.000 1.096 258 F CA -2.022 56.017 58.000 0.064 0.000 0.953 258 F CB 1.434 40.467 39.000 0.054 0.000 1.345 258 F HN 0.164 nan 8.300 nan 0.000 0.468 259 V N 3.148 122.947 119.914 -0.191 0.000 2.487 259 V HA 0.517 4.627 4.120 -0.017 0.000 0.298 259 V C -2.164 173.748 176.094 -0.303 0.000 1.028 259 V CA -1.691 60.231 62.300 -0.631 0.000 0.860 259 V CB 1.602 33.129 31.823 -0.494 0.000 0.991 259 V HN 0.737 nan 8.190 nan 0.000 0.427 260 P HA 0.271 nan 4.420 nan 0.000 0.274 260 P C -0.088 177.251 177.300 0.066 0.000 1.246 260 P CA -0.234 62.886 63.100 0.033 0.000 0.795 260 P CB 1.349 33.065 31.700 0.026 0.000 1.006 261 D N 0.171 120.626 120.400 0.091 0.000 2.162 261 D HA 0.056 4.685 4.640 -0.017 0.000 0.203 261 D C 0.735 177.124 176.300 0.149 0.000 0.967 261 D CA 1.402 55.483 54.000 0.135 0.000 0.840 261 D CB 0.330 41.148 40.800 0.030 0.000 0.972 261 D HN 0.356 nan 8.370 nan 0.000 0.482 262 I N 0.839 121.413 120.570 0.008 0.000 2.582 262 I HA 0.247 4.407 4.170 -0.017 0.000 0.292 262 I C -1.167 174.898 176.117 -0.087 0.000 1.066 262 I CA -0.954 60.298 61.300 -0.081 0.000 1.053 262 I CB 2.921 40.830 38.000 -0.151 0.000 1.241 262 I HN -0.221 nan 8.210 nan 0.000 0.421 263 L N 7.261 128.400 121.223 -0.141 0.000 2.333 263 L HA 0.609 4.939 4.340 -0.017 0.000 0.280 263 L C -0.897 175.977 176.870 0.006 0.000 1.004 263 L CA -0.453 54.362 54.840 -0.042 0.000 0.820 263 L CB 1.821 43.832 42.059 -0.079 0.000 1.247 263 L HN 0.293 nan 8.230 nan 0.000 0.416 264 V N 5.971 125.946 119.914 0.100 0.000 2.398 264 V HA 0.540 4.650 4.120 -0.017 0.000 0.286 264 V C -0.476 175.734 176.094 0.193 0.000 1.026 264 V CA -0.607 61.781 62.300 0.146 0.000 0.868 264 V CB 1.415 33.352 31.823 0.188 0.000 0.982 264 V HN 0.471 nan 8.190 nan 0.000 0.443 265 L N 3.744 125.082 121.223 0.191 0.000 2.354 265 L HA 1.038 5.368 4.340 -0.017 0.000 0.269 265 L C 0.460 177.456 176.870 0.209 0.000 1.005 265 L CA 0.391 55.353 54.840 0.203 0.000 0.819 265 L CB 1.742 43.916 42.059 0.193 0.000 1.311 265 L HN 0.839 nan 8.230 nan 0.000 0.423 266 G N 0.532 109.451 108.800 0.199 0.000 2.604 266 G HA2 0.333 4.283 3.960 -0.017 0.000 0.242 266 G HA3 0.333 4.283 3.960 -0.017 0.000 0.242 266 G C -0.147 174.856 174.900 0.171 0.000 1.208 266 G CA 0.034 45.250 45.100 0.193 0.000 0.912 266 G HN 0.418 nan 8.290 nan 0.000 0.502 267 K N -1.076 119.426 120.400 0.169 0.000 3.765 267 K HA -0.343 3.967 4.320 -0.017 0.000 0.216 267 K C 2.078 178.755 176.600 0.128 0.000 0.731 267 K CA 2.465 58.845 56.287 0.156 0.000 0.732 267 K CB -1.548 31.055 32.500 0.172 0.000 0.745 267 K HN 0.959 nan 8.250 nan 0.000 0.814 268 G N 1.299 110.167 108.800 0.114 0.000 2.485 268 G HA2 -0.254 3.695 3.960 -0.017 0.000 0.221 268 G HA3 -0.254 3.695 3.960 -0.017 0.000 0.221 268 G C 1.407 176.347 174.900 0.066 0.000 1.115 268 G CA 1.134 46.280 45.100 0.077 0.000 0.751 268 G HN 0.344 nan 8.290 nan 0.000 0.567 269 L N 0.420 121.698 121.223 0.093 0.000 2.064 269 L HA -0.154 4.176 4.340 -0.017 0.000 0.216 269 L C 2.715 179.628 176.870 0.072 0.000 1.077 269 L CA 1.755 56.651 54.840 0.094 0.000 0.766 269 L CB -0.409 41.730 42.059 0.134 0.000 0.890 269 L HN 0.371 nan 8.230 nan 0.000 0.435 270 G N -2.027 106.818 108.800 0.075 0.000 2.985 270 G HA2 0.108 4.057 3.960 -0.017 0.000 0.209 270 G HA3 0.108 4.057 3.960 -0.017 0.000 0.209 270 G C 1.071 175.993 174.900 0.038 0.000 1.165 270 G CA 0.393 45.526 45.100 0.056 0.000 0.776 270 G HN 0.607 nan 8.290 nan 0.000 0.541 271 G N -0.283 108.534 108.800 0.028 0.000 2.416 271 G HA2 0.166 4.115 3.960 -0.017 0.000 0.301 271 G HA3 0.166 4.115 3.960 -0.017 0.000 0.301 271 G C 1.198 176.112 174.900 0.023 0.000 0.985 271 G CA 1.312 46.412 45.100 0.001 0.000 0.934 271 G HN 1.750 nan 8.290 nan 0.000 0.513 272 G N -2.490 106.345 108.800 0.058 0.000 2.380 272 G HA2 -0.104 3.846 3.960 -0.017 0.000 0.197 272 G HA3 -0.104 3.846 3.960 -0.017 0.000 0.197 272 G C 0.250 175.200 174.900 0.083 0.000 1.001 272 G CA 0.101 45.254 45.100 0.089 0.000 0.668 272 G HN 0.853 nan 8.290 nan 0.000 0.483 273 L N 2.186 123.449 121.223 0.067 0.000 2.399 273 L HA 0.531 4.861 4.340 -0.017 0.000 0.265 273 L C -1.815 175.103 176.870 0.080 0.000 1.089 273 L CA -1.750 53.127 54.840 0.062 0.000 0.802 273 L CB 0.507 42.593 42.059 0.045 0.000 1.180 273 L HN 0.019 nan 8.230 nan 0.000 0.454 274 P HA 0.339 nan 4.420 nan 0.000 0.276 274 P C -0.987 176.406 177.300 0.154 0.000 1.253 274 P CA -0.309 62.868 63.100 0.127 0.000 0.766 274 P CB 1.340 33.110 31.700 0.118 0.000 0.845 275 L N 2.923 124.239 121.223 0.154 0.000 2.676 275 L HA 0.429 4.758 4.340 -0.017 0.000 0.262 275 L C -0.805 176.168 176.870 0.171 0.000 0.932 275 L CA 0.036 54.958 54.840 0.137 0.000 0.932 275 L CB 1.632 43.742 42.059 0.085 0.000 1.355 275 L HN 0.555 nan 8.230 nan 0.000 0.421 276 S N 3.302 119.116 115.700 0.189 0.000 2.709 276 S HA 1.075 5.535 4.470 -0.017 0.000 0.302 276 S C -0.699 174.061 174.600 0.266 0.000 1.127 276 S CA -0.172 58.166 58.200 0.230 0.000 0.905 276 S CB 2.130 65.487 63.200 0.262 0.000 1.151 276 S HN 1.639 nan 8.310 nan 0.000 0.510 277 A N 0.289 123.266 122.820 0.262 0.000 2.589 277 A HA 0.703 5.013 4.320 -0.017 0.000 0.296 277 A C -1.521 176.174 177.584 0.186 0.000 1.062 277 A CA -0.688 51.461 52.037 0.187 0.000 0.686 277 A CB 1.442 20.501 19.000 0.099 0.000 1.282 277 A HN 1.140 nan 8.150 nan 0.000 0.404 278 V N 2.632 122.651 119.914 0.176 0.000 2.448 278 V HA 0.454 4.564 4.120 -0.017 0.000 0.295 278 V C -0.417 175.645 176.094 -0.054 0.000 1.025 278 V CA -0.257 62.079 62.300 0.060 0.000 0.859 278 V CB 1.489 33.321 31.823 0.014 0.000 0.988 278 V HN 0.692 nan 8.190 nan 0.000 0.431 279 I N 4.442 124.928 120.570 -0.140 0.000 2.307 279 I HA 0.775 4.935 4.170 -0.017 0.000 0.289 279 I C 0.271 176.279 176.117 -0.181 0.000 1.021 279 I CA -0.176 60.976 61.300 -0.247 0.000 1.224 279 I CB 1.280 38.950 38.000 -0.551 0.000 1.376 279 I HN 0.714 nan 8.210 nan 0.000 0.470 280 A N 7.733 130.498 122.820 -0.093 0.000 2.539 280 A HA 0.825 5.135 4.320 -0.017 0.000 0.296 280 A C -2.856 174.473 177.584 -0.424 0.000 1.073 280 A CA -1.779 50.162 52.037 -0.160 0.000 0.700 280 A CB 1.619 20.520 19.000 -0.165 0.000 1.296 280 A HN 0.354 nan 8.150 nan 0.000 0.405 281 P HA 0.123 nan 4.420 nan 0.000 0.265 281 P C 1.041 178.137 177.300 -0.341 0.000 1.187 281 P CA 0.990 63.670 63.100 -0.700 0.000 0.766 281 P CB 0.714 32.157 31.700 -0.428 0.000 0.820 282 A N 4.372 127.045 122.820 -0.245 0.000 1.958 282 A HA -0.281 4.028 4.320 -0.017 0.000 0.221 282 A C 1.871 179.380 177.584 -0.124 0.000 1.178 282 A CA 2.270 54.226 52.037 -0.134 0.000 0.642 282 A CB -1.175 17.775 19.000 -0.084 0.000 0.816 282 A HN 0.733 nan 8.150 nan 0.000 0.453 283 E N -0.382 119.737 120.200 -0.136 0.000 2.153 283 E HA -0.146 4.194 4.350 -0.017 0.000 0.194 283 E C 1.658 178.175 176.600 -0.138 0.000 0.988 283 E CA 1.225 57.552 56.400 -0.121 0.000 0.811 283 E CB -0.346 29.287 29.700 -0.111 0.000 0.746 283 E HN 0.541 nan 8.360 nan 0.000 0.466 284 I N 1.078 121.551 120.570 -0.160 0.000 2.286 284 I HA -0.133 4.027 4.170 -0.017 0.000 0.245 284 I C 2.344 178.363 176.117 -0.163 0.000 1.104 284 I CA 1.050 62.248 61.300 -0.169 0.000 1.397 284 I CB -0.693 37.200 38.000 -0.178 0.000 1.072 284 I HN 0.231 nan 8.210 nan 0.000 0.417 285 L N 0.065 121.209 121.223 -0.132 0.000 2.375 285 L HA -0.040 4.290 4.340 -0.017 0.000 0.215 285 L C 1.123 177.958 176.870 -0.058 0.000 1.108 285 L CA 0.646 55.438 54.840 -0.081 0.000 0.830 285 L CB -0.262 41.771 42.059 -0.043 0.000 0.959 285 L HN 0.132 nan 8.230 nan 0.000 0.457 286 D N -0.942 119.410 120.400 -0.079 0.000 2.349 286 D HA -0.015 4.615 4.640 -0.017 0.000 0.214 286 D C 1.976 178.221 176.300 -0.092 0.000 1.063 286 D CA 0.291 54.253 54.000 -0.064 0.000 0.847 286 D CB 0.065 40.833 40.800 -0.052 0.000 0.933 286 D HN 0.394 nan 8.370 nan 0.000 0.513 287 C N -0.026 119.189 119.300 -0.142 0.000 2.419 287 C HA 0.494 4.944 4.460 -0.017 0.000 0.281 287 C C 1.177 176.047 174.990 -0.199 0.000 1.336 287 C CA 0.044 58.955 59.018 -0.179 0.000 1.770 287 C CB -0.850 26.748 27.740 -0.237 0.000 1.929 287 C HN 0.194 nan 8.230 nan 0.000 0.509 288 A N 0.346 123.041 122.820 -0.209 0.000 2.609 288 A HA 0.730 5.040 4.320 -0.017 0.000 0.291 288 A C -0.380 177.190 177.584 -0.023 0.000 1.096 288 A CA 0.297 52.242 52.037 -0.153 0.000 0.684 288 A CB 0.710 19.522 19.000 -0.314 0.000 1.282 288 A HN 1.036 nan 8.150 nan 0.000 0.412 289 S N -0.222 115.509 115.700 0.052 0.000 2.689 289 S HA 0.734 5.193 4.470 -0.017 0.000 0.306 289 S C 0.590 175.289 174.600 0.166 0.000 1.104 289 S CA 0.271 58.535 58.200 0.105 0.000 0.973 289 S CB 1.352 64.592 63.200 0.067 0.000 1.121 289 S HN 2.619 nan 8.310 nan 0.000 0.523 290 A N -0.161 122.757 122.820 0.164 0.000 2.704 290 A HA -0.201 4.109 4.320 -0.017 0.000 0.299 290 A C 0.366 178.073 177.584 0.206 0.000 1.507 290 A CA 1.365 53.496 52.037 0.156 0.000 0.776 290 A CB -2.387 16.675 19.000 0.104 0.000 1.027 290 A HN 1.360 nan 8.150 nan 0.000 0.475 291 F N -0.907 119.096 119.950 0.088 0.000 2.399 291 F HA 0.542 5.059 4.527 -0.016 0.000 0.282 291 F C 1.186 177.051 175.800 0.109 0.000 1.027 291 F CA 1.070 59.114 58.000 0.073 0.000 1.333 291 F CB 0.290 39.317 39.000 0.045 0.000 1.132 291 F HN 0.734 nan 8.300 nan 0.000 0.590 292 A N 2.152 125.109 122.820 0.228 0.000 2.466 292 A HA 0.712 5.022 4.320 -0.017 0.000 0.291 292 A C -1.021 176.864 177.584 0.503 0.000 1.234 292 A CA -0.393 51.779 52.037 0.224 0.000 0.752 292 A CB 0.085 19.212 19.000 0.211 0.000 1.153 292 A HN 0.386 nan 8.150 nan 0.000 0.458 293 M N 0.795 120.601 119.600 0.343 0.000 2.490 293 M HA 0.680 5.150 4.480 -0.017 0.000 0.286 293 M C -1.565 174.756 176.300 0.035 0.000 1.185 293 M CA -0.503 54.972 55.300 0.292 0.000 0.912 293 M CB 1.648 34.360 32.600 0.186 0.000 1.744 293 M HN 0.394 nan 8.290 nan 0.000 0.494 294 Q N 0.245 119.850 119.800 -0.326 0.000 2.379 294 Q HA 0.455 4.785 4.340 -0.017 0.000 0.278 294 Q C -0.046 175.737 176.000 -0.362 0.000 1.068 294 Q CA -0.821 54.716 55.803 -0.442 0.000 0.816 294 Q CB 2.948 31.296 28.738 -0.650 0.000 1.387 294 Q HN 0.864 nan 8.270 nan 0.000 0.413 295 T N 0.900 115.371 114.554 -0.139 0.000 2.699 295 T HA -0.100 4.240 4.350 -0.017 0.000 0.268 295 T C 1.181 175.864 174.700 -0.029 0.000 1.036 295 T CA 1.159 63.225 62.100 -0.057 0.000 1.147 295 T CB 0.067 68.921 68.868 -0.023 0.000 0.862 295 T HN 0.334 nan 8.240 nan 0.000 0.446 296 L N 0.507 121.746 121.223 0.026 0.000 2.628 296 L HA 0.216 4.545 4.340 -0.017 0.000 0.229 296 L C 0.526 177.478 176.870 0.138 0.000 1.137 296 L CA 0.381 55.294 54.840 0.123 0.000 0.909 296 L CB -1.222 40.951 42.059 0.189 0.000 1.137 296 L HN 0.452 nan 8.230 nan 0.000 0.470 297 H N -0.140 118.850 119.070 -0.133 0.000 3.064 297 H HA 0.103 4.649 4.556 -0.017 0.000 0.329 297 H C 1.314 176.522 175.328 -0.199 0.000 1.020 297 H CA 0.431 56.288 56.048 -0.319 0.000 1.402 297 H CB 0.559 30.082 29.762 -0.398 0.000 1.379 297 H HN 0.405 nan 8.280 nan 0.000 0.594 298 G N 2.980 111.702 108.800 -0.130 0.000 2.168 298 G HA2 -0.374 3.576 3.960 -0.017 0.000 0.257 298 G HA3 -0.374 3.576 3.960 -0.017 0.000 0.257 298 G C 0.126 174.907 174.900 -0.198 0.000 0.997 298 G CA 0.487 45.427 45.100 -0.267 0.000 0.708 298 G HN 0.938 nan 8.290 nan 0.000 0.520 299 N N 0.305 118.941 118.700 -0.107 0.000 2.454 299 N HA 0.379 5.108 4.740 -0.017 0.000 0.254 299 N C -0.518 174.933 175.510 -0.098 0.000 1.228 299 N CA -0.712 52.300 53.050 -0.063 0.000 0.900 299 N CB 0.987 39.475 38.487 0.000 0.000 1.089 299 N HN 0.130 nan 8.380 nan 0.000 0.449 300 P HA -0.097 nan 4.420 nan 0.000 0.223 300 P C 1.019 178.282 177.300 -0.061 0.000 1.151 300 P CA 1.068 64.122 63.100 -0.076 0.000 0.787 300 P CB 0.151 31.823 31.700 -0.048 0.000 0.788 301 I N -0.467 120.078 120.570 -0.041 0.000 2.333 301 I HA -0.144 4.016 4.170 -0.017 0.000 0.246 301 I C 2.428 178.528 176.117 -0.028 0.000 1.106 301 I CA 1.119 62.404 61.300 -0.025 0.000 1.411 301 I CB -0.875 37.119 38.000 -0.009 0.000 1.082 301 I HN -0.078 nan 8.210 nan 0.000 0.420 302 S N 0.999 116.678 115.700 -0.034 0.000 2.368 302 S HA -0.146 4.314 4.470 -0.017 0.000 0.225 302 S C 2.292 176.840 174.600 -0.087 0.000 1.030 302 S CA 1.393 59.570 58.200 -0.038 0.000 0.999 302 S CB -0.329 62.860 63.200 -0.019 0.000 0.844 302 S HN 0.525 nan 8.310 nan 0.000 0.459 303 A N 1.754 124.481 122.820 -0.156 0.000 1.865 303 A HA 0.034 4.343 4.320 -0.017 0.000 0.217 303 A C 2.393 179.913 177.584 -0.107 0.000 1.191 303 A CA 1.866 53.776 52.037 -0.213 0.000 0.623 303 A CB -1.280 17.553 19.000 -0.279 0.000 0.826 303 A HN 0.526 nan 8.150 nan 0.000 0.444 304 A N -0.182 122.595 122.820 -0.071 0.000 1.908 304 A HA 0.087 4.397 4.320 -0.017 0.000 0.218 304 A C 2.515 180.085 177.584 -0.022 0.000 1.181 304 A CA 2.376 54.392 52.037 -0.036 0.000 0.627 304 A CB -1.090 17.895 19.000 -0.024 0.000 0.818 304 A HN 1.172 nan 8.150 nan 0.000 0.445 305 A N -0.582 122.226 122.820 -0.020 0.000 1.933 305 A HA 0.101 4.411 4.320 -0.017 0.000 0.218 305 A C 2.401 179.979 177.584 -0.009 0.000 1.175 305 A CA 1.968 54.000 52.037 -0.008 0.000 0.628 305 A CB -1.353 17.649 19.000 0.003 0.000 0.814 305 A HN 0.754 nan 8.150 nan 0.000 0.444 306 G N -0.381 108.412 108.800 -0.012 0.000 2.418 306 G HA2 -0.161 3.788 3.960 -0.017 0.000 0.217 306 G HA3 -0.161 3.788 3.960 -0.017 0.000 0.217 306 G C 1.577 176.485 174.900 0.013 0.000 1.158 306 G CA 0.964 46.069 45.100 0.009 0.000 0.771 306 G HN 0.422 nan 8.290 nan 0.000 0.545 307 L N 0.554 121.778 121.223 0.002 0.000 2.046 307 L HA -0.069 4.261 4.340 -0.017 0.000 0.208 307 L C 3.407 180.277 176.870 0.001 0.000 1.077 307 L CA 1.113 55.959 54.840 0.009 0.000 0.747 307 L CB -0.282 41.779 42.059 0.004 0.000 0.896 307 L HN 0.321 nan 8.230 nan 0.000 0.432 308 A N -0.793 122.022 122.820 -0.009 0.000 1.933 308 A HA -0.172 4.138 4.320 -0.017 0.000 0.218 308 A C 2.269 179.822 177.584 -0.051 0.000 1.175 308 A CA 1.818 53.843 52.037 -0.020 0.000 0.628 308 A CB -0.803 18.188 19.000 -0.016 0.000 0.814 308 A HN 0.237 nan 8.150 nan 0.000 0.444 309 V N 0.040 119.925 119.914 -0.048 0.000 2.295 309 V HA -0.253 3.857 4.120 -0.017 0.000 0.246 309 V C 2.564 178.633 176.094 -0.042 0.000 1.049 309 V CA 2.004 64.267 62.300 -0.062 0.000 1.024 309 V CB -0.680 31.124 31.823 -0.033 0.000 0.648 309 V HN 0.580 nan 8.190 nan 0.000 0.447 310 L N -0.566 120.650 121.223 -0.010 0.000 2.093 310 L HA -0.170 4.159 4.340 -0.017 0.000 0.208 310 L C 2.542 179.408 176.870 -0.007 0.000 1.085 310 L CA 1.534 56.375 54.840 0.000 0.000 0.755 310 L CB -0.570 41.506 42.059 0.030 0.000 0.904 310 L HN 0.386 nan 8.230 nan 0.000 0.435 311 E N -0.418 119.778 120.200 -0.007 0.000 2.077 311 E HA -0.178 4.162 4.350 -0.017 0.000 0.193 311 E C 2.094 178.686 176.600 -0.013 0.000 0.989 311 E CA 1.825 58.223 56.400 -0.004 0.000 0.800 311 E CB -0.053 29.649 29.700 0.003 0.000 0.746 311 E HN 0.414 nan 8.360 nan 0.000 0.452 312 T N 1.212 115.743 114.554 -0.038 0.000 2.777 312 T HA -0.106 4.233 4.350 -0.017 0.000 0.266 312 T C 1.947 176.623 174.700 -0.040 0.000 1.040 312 T CA 0.748 62.817 62.100 -0.050 0.000 1.141 312 T CB -0.180 68.591 68.868 -0.160 0.000 0.868 312 T HN 0.104 nan 8.240 nan 0.000 0.444 313 I N 1.192 121.733 120.570 -0.048 0.000 2.151 313 I HA -0.240 3.919 4.170 -0.017 0.000 0.243 313 I C 2.509 178.608 176.117 -0.029 0.000 1.080 313 I CA 1.499 62.774 61.300 -0.041 0.000 1.339 313 I CB -0.297 37.675 38.000 -0.047 0.000 1.039 313 I HN 0.179 nan 8.210 nan 0.000 0.409 314 D N 0.331 120.718 120.400 -0.022 0.000 2.091 314 D HA -0.186 4.444 4.640 -0.017 0.000 0.199 314 D C 2.255 178.551 176.300 -0.007 0.000 0.980 314 D CA 1.155 55.147 54.000 -0.015 0.000 0.831 314 D CB -0.066 40.730 40.800 -0.008 0.000 0.987 314 D HN 0.123 nan 8.370 nan 0.000 0.460 315 R N 0.260 120.760 120.500 -0.000 0.000 2.070 315 R HA -0.095 4.234 4.340 -0.017 0.000 0.233 315 R C 0.390 176.698 176.300 0.013 0.000 1.137 315 R CA 1.682 57.788 56.100 0.009 0.000 0.945 315 R CB -0.065 30.246 30.300 0.018 0.000 0.845 315 R HN 0.032 nan 8.270 nan 0.000 0.430 316 D N 0.964 121.373 120.400 0.015 0.000 2.460 316 D HA 0.020 4.649 4.640 -0.017 0.000 0.229 316 D C -0.508 175.796 176.300 0.007 0.000 1.170 316 D CA 0.149 54.160 54.000 0.020 0.000 0.827 316 D CB -0.099 40.727 40.800 0.044 0.000 0.973 316 D HN 0.246 nan 8.370 nan 0.000 0.496 317 D N 0.871 121.270 120.400 -0.002 0.000 2.779 317 D HA -0.219 4.410 4.640 -0.017 0.000 0.223 317 D C 1.209 177.501 176.300 -0.012 0.000 1.227 317 D CA 0.161 54.155 54.000 -0.010 0.000 0.653 317 D CB -0.806 39.989 40.800 -0.008 0.000 0.973 317 D HN 0.325 nan 8.370 nan 0.000 0.402 318 L N 0.128 121.341 121.223 -0.017 0.000 2.141 318 L HA -0.079 4.251 4.340 -0.017 0.000 0.209 318 L C -0.488 176.371 176.870 -0.018 0.000 1.094 318 L CA 0.943 55.773 54.840 -0.017 0.000 0.763 318 L CB -1.011 41.034 42.059 -0.025 0.000 0.908 318 L HN 0.271 nan 8.230 nan 0.000 0.437 319 P HA -0.143 nan 4.420 nan 0.000 0.216 319 P C 1.488 178.783 177.300 -0.009 0.000 1.153 319 P CA 1.627 64.714 63.100 -0.022 0.000 0.848 319 P CB 0.030 31.702 31.700 -0.045 0.000 0.787 320 A N -0.595 122.217 122.820 -0.013 0.000 1.933 320 A HA -0.175 4.134 4.320 -0.017 0.000 0.218 320 A C 2.186 179.768 177.584 -0.004 0.000 1.175 320 A CA 1.728 53.761 52.037 -0.007 0.000 0.628 320 A CB -1.421 17.573 19.000 -0.010 0.000 0.814 320 A HN 0.050 nan 8.150 nan 0.000 0.444 321 M N -0.541 119.055 119.600 -0.006 0.000 2.117 321 M HA -0.157 4.313 4.480 -0.017 0.000 0.262 321 M C 2.551 178.847 176.300 -0.008 0.000 1.065 321 M CA 1.593 56.890 55.300 -0.006 0.000 1.114 321 M CB -1.023 31.575 32.600 -0.005 0.000 1.361 321 M HN 0.509 nan 8.290 nan 0.000 0.408 322 A N 0.030 122.848 122.820 -0.004 0.000 1.902 322 A HA -0.195 4.114 4.320 -0.017 0.000 0.217 322 A C 2.020 179.606 177.584 0.004 0.000 1.181 322 A CA 2.043 54.080 52.037 -0.000 0.000 0.623 322 A CB -0.627 18.378 19.000 0.007 0.000 0.818 322 A HN 0.461 nan 8.150 nan 0.000 0.443 323 E N -0.007 120.200 120.200 0.012 0.000 2.051 323 E HA -0.177 4.162 4.350 -0.017 0.000 0.192 323 E C 2.184 178.787 176.600 0.004 0.000 0.991 323 E CA 1.571 57.982 56.400 0.019 0.000 0.799 323 E CB -0.224 29.494 29.700 0.030 0.000 0.748 323 E HN 0.547 nan 8.360 nan 0.000 0.449 324 R N 0.036 120.535 120.500 -0.002 0.000 2.082 324 R HA -0.110 4.220 4.340 -0.017 0.000 0.234 324 R C 2.399 178.684 176.300 -0.024 0.000 1.136 324 R CA 2.156 58.250 56.100 -0.010 0.000 0.935 324 R CB -0.151 30.143 30.300 -0.009 0.000 0.842 324 R HN 0.076 nan 8.270 nan 0.000 0.430 325 K N -0.849 119.532 120.400 -0.032 0.000 2.211 325 K HA -0.058 4.252 4.320 -0.017 0.000 0.203 325 K C 2.010 178.573 176.600 -0.062 0.000 1.050 325 K CA 1.099 57.352 56.287 -0.056 0.000 0.945 325 K CB -0.118 32.350 32.500 -0.053 0.000 0.732 325 K HN 0.326 nan 8.250 nan 0.000 0.451 326 G N 1.350 110.126 108.800 -0.039 0.000 2.433 326 G HA2 -0.257 3.693 3.960 -0.017 0.000 0.216 326 G HA3 -0.257 3.693 3.960 -0.017 0.000 0.216 326 G C 1.482 176.355 174.900 -0.045 0.000 1.186 326 G CA 0.475 45.552 45.100 -0.038 0.000 0.779 326 G HN 0.184 nan 8.290 nan 0.000 0.543 327 R N -0.545 119.937 120.500 -0.031 0.000 2.081 327 R HA -0.023 4.306 4.340 -0.017 0.000 0.235 327 R C 2.542 178.820 176.300 -0.038 0.000 1.131 327 R CA 1.267 57.351 56.100 -0.026 0.000 0.960 327 R CB -0.433 29.860 30.300 -0.011 0.000 0.856 327 R HN 0.401 nan 8.270 nan 0.000 0.436 328 L N 0.816 122.010 121.223 -0.048 0.000 2.083 328 L HA -0.141 4.188 4.340 -0.017 0.000 0.209 328 L C 2.002 178.814 176.870 -0.095 0.000 1.083 328 L CA 1.486 56.290 54.840 -0.060 0.000 0.752 328 L CB -0.397 41.611 42.059 -0.086 0.000 0.899 328 L HN 0.137 nan 8.230 nan 0.000 0.433 329 L N -0.299 120.850 121.223 -0.124 0.000 2.027 329 L HA -0.117 4.212 4.340 -0.017 0.000 0.206 329 L C 2.648 179.419 176.870 -0.164 0.000 1.074 329 L CA 1.652 56.388 54.840 -0.174 0.000 0.745 329 L CB -0.565 41.374 42.059 -0.201 0.000 0.898 329 L HN 0.211 nan 8.230 nan 0.000 0.433 330 R N -0.431 120.000 120.500 -0.115 0.000 2.148 330 R HA -0.102 4.227 4.340 -0.017 0.000 0.227 330 R C 1.830 178.094 176.300 -0.060 0.000 1.103 330 R CA 1.143 57.191 56.100 -0.087 0.000 0.983 330 R CB -0.449 29.821 30.300 -0.050 0.000 0.874 330 R HN 0.437 nan 8.270 nan 0.000 0.451 331 D N 0.045 120.417 120.400 -0.047 0.000 2.117 331 D HA -0.094 4.535 4.640 -0.017 0.000 0.197 331 D C 1.946 178.231 176.300 -0.025 0.000 0.987 331 D CA 1.533 55.518 54.000 -0.026 0.000 0.829 331 D CB -0.486 40.307 40.800 -0.011 0.000 0.961 331 D HN 0.342 nan 8.370 nan 0.000 0.460 332 G N 0.746 109.526 108.800 -0.033 0.000 2.442 332 G HA2 -0.198 3.751 3.960 -0.017 0.000 0.219 332 G HA3 -0.198 3.751 3.960 -0.017 0.000 0.219 332 G C 1.761 176.637 174.900 -0.040 0.000 1.141 332 G CA 0.350 45.436 45.100 -0.023 0.000 0.763 332 G HN 0.267 nan 8.290 nan 0.000 0.554 333 L N 0.693 121.871 121.223 -0.073 0.000 2.217 333 L HA -0.008 4.322 4.340 -0.017 0.000 0.211 333 L C 3.039 179.884 176.870 -0.042 0.000 1.107 333 L CA 0.809 55.611 54.840 -0.065 0.000 0.783 333 L CB -0.232 41.772 42.059 -0.093 0.000 0.919 333 L HN 0.134 nan 8.230 nan 0.000 0.442 334 S N -0.474 115.204 115.700 -0.037 0.000 2.402 334 S HA -0.165 4.295 4.470 -0.017 0.000 0.229 334 S C 1.864 176.446 174.600 -0.030 0.000 1.021 334 S CA 1.025 59.207 58.200 -0.030 0.000 0.974 334 S CB -0.052 63.134 63.200 -0.022 0.000 0.800 334 S HN 0.329 nan 8.310 nan 0.000 0.484 335 E N 1.152 121.337 120.200 -0.025 0.000 2.107 335 E HA 0.023 4.363 4.350 -0.017 0.000 0.191 335 E C 1.738 178.322 176.600 -0.027 0.000 0.982 335 E CA 0.524 56.910 56.400 -0.024 0.000 0.809 335 E CB -0.285 29.408 29.700 -0.013 0.000 0.756 335 E HN 0.240 nan 8.360 nan 0.000 0.459 336 L N 0.145 121.358 121.223 -0.016 0.000 2.083 336 L HA -0.095 4.234 4.340 -0.017 0.000 0.209 336 L C 2.186 179.025 176.870 -0.052 0.000 1.083 336 L CA 1.788 56.632 54.840 0.007 0.000 0.752 336 L CB -0.923 41.120 42.059 -0.026 0.000 0.899 336 L HN 0.157 nan 8.230 nan 0.000 0.433 337 A N -1.142 121.633 122.820 -0.076 0.000 2.019 337 A HA -0.221 4.089 4.320 -0.017 0.000 0.219 337 A C 2.345 179.884 177.584 -0.075 0.000 1.164 337 A CA 1.525 53.514 52.037 -0.080 0.000 0.644 337 A CB -0.414 18.555 19.000 -0.053 0.000 0.805 337 A HN 0.353 nan 8.150 nan 0.000 0.449 338 K N -0.733 119.624 120.400 -0.072 0.000 2.288 338 K HA -0.035 4.274 4.320 -0.017 0.000 0.201 338 K C 1.853 178.379 176.600 -0.125 0.000 1.048 338 K CA 1.106 57.347 56.287 -0.077 0.000 0.956 338 K CB 0.006 32.471 32.500 -0.059 0.000 0.746 338 K HN 0.502 nan 8.250 nan 0.000 0.461 339 R N -1.073 119.309 120.500 -0.197 0.000 2.307 339 R HA 0.133 4.462 4.340 -0.017 0.000 0.200 339 R C 0.006 175.942 176.300 -0.607 0.000 0.893 339 R CA 0.132 56.002 56.100 -0.383 0.000 1.042 339 R CB 0.551 30.587 30.300 -0.441 0.000 1.059 339 R HN 0.114 nan 8.270 nan 0.000 0.530 340 H N 0.797 119.760 119.070 -0.178 0.000 2.860 340 H HA 0.202 4.748 4.556 -0.017 0.000 0.312 340 H C -2.124 173.097 175.328 -0.179 0.000 0.995 340 H CA -2.107 53.803 56.048 -0.230 0.000 1.311 340 H CB 2.103 31.541 29.762 -0.541 0.000 1.478 340 H HN -0.153 nan 8.280 nan 0.000 0.508 341 P HA -0.069 nan 4.420 nan 0.000 0.222 341 P C 1.711 179.027 177.300 0.027 0.000 1.147 341 P CA 0.490 63.592 63.100 0.003 0.000 0.790 341 P CB 0.516 32.224 31.700 0.013 0.000 0.780 342 L N -0.965 120.289 121.223 0.052 0.000 2.043 342 L HA -0.147 4.183 4.340 -0.017 0.000 0.212 342 L C 1.173 178.088 176.870 0.075 0.000 1.075 342 L CA 0.884 55.781 54.840 0.094 0.000 0.752 342 L CB -0.845 41.336 42.059 0.204 0.000 0.891 342 L HN -0.046 nan 8.230 nan 0.000 0.432 343 I N 0.252 120.823 120.570 0.002 0.000 2.664 343 I HA -0.075 4.085 4.170 -0.017 0.000 0.284 343 I C 1.372 177.501 176.117 0.020 0.000 1.154 343 I CA 0.317 61.618 61.300 0.001 0.000 1.402 343 I CB 0.858 38.810 38.000 -0.080 0.000 1.395 343 I HN 0.055 nan 8.210 nan 0.000 0.545 344 G N 4.272 113.090 108.800 0.031 0.000 2.720 344 G HA2 0.022 3.972 3.960 -0.017 0.000 0.204 344 G HA3 0.022 3.972 3.960 -0.017 0.000 0.204 344 G C -0.159 174.702 174.900 -0.064 0.000 1.113 344 G CA 0.202 45.343 45.100 0.068 0.000 0.805 344 G HN 0.553 nan 8.290 nan 0.000 0.536 345 D N -0.487 119.763 120.400 -0.249 0.000 2.970 345 D HA 0.473 5.102 4.640 -0.017 0.000 0.230 345 D C -1.225 174.959 176.300 -0.192 0.000 1.276 345 D CA -0.514 53.260 54.000 -0.377 0.000 0.910 345 D CB 1.825 42.005 40.800 -1.032 0.000 1.590 345 D HN -0.036 nan 8.370 nan 0.000 0.551 346 I N 4.005 124.513 120.570 -0.104 0.000 2.354 346 I HA 0.528 4.688 4.170 -0.017 0.000 0.292 346 I C 0.110 176.204 176.117 -0.039 0.000 0.989 346 I CA -0.513 60.765 61.300 -0.036 0.000 1.188 346 I CB 1.012 39.004 38.000 -0.014 0.000 1.342 346 I HN 0.312 nan 8.210 nan 0.000 0.457 347 R N 4.462 124.953 120.500 -0.014 0.000 2.774 347 R HA 0.978 5.308 4.340 -0.017 0.000 0.272 347 R C -0.633 175.676 176.300 0.015 0.000 1.000 347 R CA -1.107 54.986 56.100 -0.012 0.000 0.906 347 R CB 2.214 32.494 30.300 -0.033 0.000 1.227 347 R HN 0.742 nan 8.270 nan 0.000 0.468 348 G N 0.680 109.483 108.800 0.005 0.000 2.368 348 G HA2 0.191 4.141 3.960 -0.017 0.000 0.302 348 G HA3 0.191 4.141 3.960 -0.017 0.000 0.302 348 G C -1.746 173.137 174.900 -0.027 0.000 1.329 348 G CA -1.189 43.914 45.100 0.005 0.000 0.935 348 G HN 0.545 nan 8.290 nan 0.000 0.590 349 R N -0.284 120.187 120.500 -0.049 0.000 2.628 349 R HA 0.650 4.980 4.340 -0.017 0.000 0.288 349 R C 0.808 177.080 176.300 -0.047 0.000 0.980 349 R CA 0.098 56.137 56.100 -0.103 0.000 0.891 349 R CB 1.736 31.865 30.300 -0.285 0.000 1.188 349 R HN 2.248 nan 8.270 nan 0.000 0.450 350 G N 1.902 110.689 108.800 -0.021 0.000 2.583 350 G HA2 -0.338 3.612 3.960 -0.017 0.000 0.292 350 G HA3 -0.338 3.612 3.960 -0.017 0.000 0.292 350 G C 0.212 175.116 174.900 0.007 0.000 1.203 350 G CA -0.038 45.066 45.100 0.006 0.000 0.987 350 G HN 0.509 nan 8.290 nan 0.000 0.554 351 L N 1.803 123.037 121.223 0.017 0.000 2.851 351 L HA 0.550 4.880 4.340 -0.017 0.000 0.237 351 L C 1.194 178.098 176.870 0.058 0.000 1.257 351 L CA 0.478 55.334 54.840 0.027 0.000 1.061 351 L CB -0.181 41.889 42.059 0.018 0.000 1.372 351 L HN 0.772 nan 8.230 nan 0.000 0.493 352 A N 0.192 123.046 122.820 0.058 0.000 2.431 352 A HA 0.594 4.903 4.320 -0.017 0.000 0.318 352 A C -0.552 177.084 177.584 0.087 0.000 1.330 352 A CA -0.383 51.702 52.037 0.079 0.000 0.804 352 A CB 0.227 19.265 19.000 0.064 0.000 1.135 352 A HN 0.306 nan 8.150 nan 0.000 0.483 353 C N 0.920 120.311 119.300 0.152 0.000 2.707 353 C HA 0.949 5.399 4.460 -0.017 0.000 0.313 353 C C 0.766 175.903 174.990 0.245 0.000 1.209 353 C CA -0.609 58.520 59.018 0.185 0.000 1.635 353 C CB 1.606 29.462 27.740 0.194 0.000 2.206 353 C HN 1.021 nan 8.230 nan 0.000 0.485 354 G N 1.103 110.005 108.800 0.170 0.000 2.482 354 G HA2 0.715 4.665 3.960 -0.017 0.000 0.317 354 G HA3 0.715 4.665 3.960 -0.017 0.000 0.317 354 G C -1.324 173.663 174.900 0.145 0.000 1.241 354 G CA -0.455 44.710 45.100 0.108 0.000 0.967 354 G HN 0.756 nan 8.290 nan 0.000 0.482 355 M N 1.975 121.653 119.600 0.129 0.000 2.035 355 M HA 0.388 4.858 4.480 -0.017 0.000 0.286 355 M C -0.573 175.758 176.300 0.051 0.000 0.907 355 M CA -0.567 54.815 55.300 0.137 0.000 0.935 355 M CB 1.483 34.278 32.600 0.325 0.000 1.557 355 M HN 0.567 nan 8.290 nan 0.000 0.426 356 E N 4.504 124.685 120.200 -0.031 0.000 2.290 356 E HA 0.362 4.702 4.350 -0.017 0.000 0.277 356 E C -1.537 175.079 176.600 0.026 0.000 1.035 356 E CA -0.270 56.110 56.400 -0.034 0.000 0.873 356 E CB 0.835 30.453 29.700 -0.136 0.000 1.029 356 E HN 0.715 nan 8.360 nan 0.000 0.419 357 L N 5.734 126.995 121.223 0.064 0.000 2.296 357 L HA 0.494 4.824 4.340 -0.017 0.000 0.286 357 L C -0.393 176.531 176.870 0.090 0.000 1.023 357 L CA -1.056 53.843 54.840 0.098 0.000 0.812 357 L CB 1.121 43.252 42.059 0.120 0.000 1.223 357 L HN 0.420 nan 8.230 nan 0.000 0.421 358 V N -1.095 118.881 119.914 0.102 0.000 3.001 358 V HA 0.397 4.507 4.120 -0.017 0.000 0.314 358 V C 0.313 176.453 176.094 0.077 0.000 1.099 358 V CA -0.705 61.655 62.300 0.099 0.000 0.989 358 V CB 1.694 33.601 31.823 0.141 0.000 1.040 358 V HN 0.901 nan 8.190 nan 0.000 0.434 359 C N 0.629 119.965 119.300 0.060 0.000 2.533 359 C HA 0.313 4.762 4.460 -0.017 0.000 0.272 359 C C 0.697 175.712 174.990 0.042 0.000 1.371 359 C CA 0.825 59.871 59.018 0.048 0.000 1.758 359 C CB -1.125 26.636 27.740 0.035 0.000 1.972 359 C HN 1.007 nan 8.230 nan 0.000 0.522 360 D N -0.901 119.525 120.400 0.043 0.000 2.927 360 D HA 0.180 4.810 4.640 -0.017 0.000 0.219 360 D C 0.101 176.428 176.300 0.045 0.000 1.248 360 D CA -0.427 53.594 54.000 0.036 0.000 0.861 360 D CB 1.103 41.915 40.800 0.020 0.000 1.677 360 D HN 0.078 nan 8.370 nan 0.000 0.511 361 R N 1.048 121.578 120.500 0.049 0.000 2.235 361 R HA -0.052 4.278 4.340 -0.017 0.000 0.213 361 R C 1.497 177.818 176.300 0.035 0.000 1.059 361 R CA 0.847 56.987 56.100 0.068 0.000 0.997 361 R CB 0.346 30.686 30.300 0.066 0.000 0.884 361 R HN 0.394 nan 8.270 nan 0.000 0.462 362 Q N -0.260 119.546 119.800 0.010 0.000 2.226 362 Q HA 0.002 4.332 4.340 -0.017 0.000 0.199 362 Q C 2.194 178.173 176.000 -0.035 0.000 0.945 362 Q CA 1.631 57.426 55.803 -0.014 0.000 0.861 362 Q CB -0.162 28.571 28.738 -0.008 0.000 0.953 362 Q HN 0.279 nan 8.270 nan 0.000 0.490 363 S N 0.412 116.099 115.700 -0.021 0.000 2.428 363 S HA -0.076 4.383 4.470 -0.017 0.000 0.230 363 S C 0.792 175.364 174.600 -0.047 0.000 1.014 363 S CA 0.535 58.718 58.200 -0.028 0.000 0.957 363 S CB -0.072 63.123 63.200 -0.010 0.000 0.784 363 S HN 0.349 nan 8.310 nan 0.000 0.499 364 R N 0.883 121.361 120.500 -0.036 0.000 3.641 364 R HA -0.107 4.222 4.340 -0.017 0.000 0.286 364 R C -0.482 175.822 176.300 0.006 0.000 1.153 364 R CA 0.940 57.016 56.100 -0.041 0.000 0.775 364 R CB -1.762 28.388 30.300 -0.251 0.000 1.215 364 R HN 0.610 nan 8.270 nan 0.000 0.474 365 E N 1.585 121.796 120.200 0.019 0.000 2.289 365 E HA 0.150 4.490 4.350 -0.017 0.000 0.278 365 E C -2.270 174.355 176.600 0.042 0.000 1.032 365 E CA -2.086 54.328 56.400 0.022 0.000 0.854 365 E CB 0.849 30.558 29.700 0.015 0.000 1.046 365 E HN -0.033 nan 8.360 nan 0.000 0.409 366 P HA 0.088 nan 4.420 nan 0.000 0.271 366 P C -1.151 176.161 177.300 0.021 0.000 1.220 366 P CA -0.074 63.048 63.100 0.037 0.000 0.768 366 P CB 0.883 32.597 31.700 0.022 0.000 0.848 367 A N 3.978 126.811 122.820 0.022 0.000 3.157 367 A HA 0.145 4.454 4.320 -0.017 0.000 0.276 367 A C 1.738 179.304 177.584 -0.031 0.000 1.524 367 A CA -0.377 51.666 52.037 0.011 0.000 1.236 367 A CB -0.909 18.113 19.000 0.038 0.000 1.173 367 A HN 0.543 nan 8.150 nan 0.000 0.595 368 R N 1.293 121.764 120.500 -0.050 0.000 2.082 368 R HA -0.181 4.148 4.340 -0.017 0.000 0.234 368 R C 2.089 178.318 176.300 -0.119 0.000 1.136 368 R CA 1.962 57.995 56.100 -0.112 0.000 0.935 368 R CB -0.299 29.953 30.300 -0.079 0.000 0.842 368 R HN 0.593 nan 8.270 nan 0.000 0.430 369 A N 0.918 123.708 122.820 -0.051 0.000 1.917 369 A HA -0.218 4.092 4.320 -0.017 0.000 0.219 369 A C 1.928 179.497 177.584 -0.025 0.000 1.182 369 A CA 2.036 54.059 52.037 -0.023 0.000 0.633 369 A CB -0.504 18.497 19.000 0.002 0.000 0.819 369 A HN 0.558 nan 8.150 nan 0.000 0.448 370 E N -0.765 119.421 120.200 -0.023 0.000 2.208 370 E HA -0.053 4.287 4.350 -0.017 0.000 0.193 370 E C 2.008 178.580 176.600 -0.046 0.000 0.988 370 E CA 1.400 57.792 56.400 -0.013 0.000 0.828 370 E CB -0.380 29.333 29.700 0.021 0.000 0.763 370 E HN 0.606 nan 8.360 nan 0.000 0.478 371 T N 0.411 114.911 114.554 -0.090 0.000 2.737 371 T HA -0.120 4.220 4.350 -0.017 0.000 0.265 371 T C 2.001 176.646 174.700 -0.092 0.000 1.038 371 T CA 1.180 63.199 62.100 -0.135 0.000 1.144 371 T CB -0.345 68.378 68.868 -0.242 0.000 0.866 371 T HN 0.284 nan 8.240 nan 0.000 0.434 372 A N 2.086 124.844 122.820 -0.104 0.000 1.883 372 A HA -0.195 4.115 4.320 -0.017 0.000 0.217 372 A C 2.237 179.942 177.584 0.202 0.000 1.186 372 A CA 1.862 53.991 52.037 0.153 0.000 0.624 372 A CB -0.518 18.588 19.000 0.177 0.000 0.822 372 A HN 0.496 nan 8.150 nan 0.000 0.444 373 K N -0.442 120.013 120.400 0.092 0.000 2.097 373 K HA -0.038 4.272 4.320 -0.017 0.000 0.206 373 K C 1.985 178.612 176.600 0.045 0.000 1.049 373 K CA 1.114 57.440 56.287 0.066 0.000 0.933 373 K CB -0.327 32.173 32.500 -0.000 0.000 0.717 373 K HN 0.425 nan 8.250 nan 0.000 0.442 374 L N 1.975 123.175 121.223 -0.039 0.000 1.994 374 L HA -0.165 4.165 4.340 -0.017 0.000 0.208 374 L C 2.251 179.058 176.870 -0.105 0.000 1.071 374 L CA 1.916 56.654 54.840 -0.170 0.000 0.745 374 L CB -0.516 41.347 42.059 -0.327 0.000 0.892 374 L HN 0.243 nan 8.230 nan 0.000 0.431 375 I N -3.808 116.766 120.570 0.006 0.000 2.439 375 I HA -0.301 3.858 4.170 -0.017 0.000 0.251 375 I C 2.638 178.792 176.117 0.063 0.000 1.139 375 I CA 1.244 62.564 61.300 0.033 0.000 1.438 375 I CB -0.970 37.104 38.000 0.125 0.000 1.085 375 I HN 0.128 nan 8.210 nan 0.000 0.427 376 Y N 1.851 122.203 120.300 0.087 0.000 2.114 376 Y HA -0.285 4.253 4.550 -0.019 0.000 0.284 376 Y C 2.913 178.778 175.900 -0.059 0.000 1.143 376 Y CA 1.717 59.859 58.100 0.071 0.000 1.135 376 Y CB -0.069 38.464 38.460 0.121 0.000 0.980 376 Y HN 0.069 nan 8.280 nan 0.000 0.499 377 R N 0.975 121.598 120.500 0.205 0.000 2.083 377 R HA -0.182 4.147 4.340 -0.017 0.000 0.237 377 R C 2.258 178.506 176.300 -0.085 0.000 1.137 377 R CA 1.810 57.935 56.100 0.042 0.000 0.951 377 R CB -1.212 29.071 30.300 -0.030 0.000 0.851 377 R HN 0.427 nan 8.270 nan 0.000 0.434 378 A N -0.521 122.217 122.820 -0.137 0.000 1.940 378 A HA -0.209 4.100 4.320 -0.017 0.000 0.219 378 A C 2.145 179.564 177.584 -0.275 0.000 1.176 378 A CA 1.614 53.537 52.037 -0.190 0.000 0.631 378 A CB -1.002 17.888 19.000 -0.183 0.000 0.814 378 A HN 0.611 nan 8.150 nan 0.000 0.446 379 Y N 0.755 120.721 120.300 -0.557 0.000 2.097 379 Y HA -0.292 4.249 4.550 -0.016 0.000 0.282 379 Y C 2.375 178.003 175.900 -0.453 0.000 1.152 379 Y CA 2.316 59.939 58.100 -0.796 0.000 1.136 379 Y CB -0.849 36.603 38.460 -1.681 0.000 0.975 379 Y HN 0.456 nan 8.280 nan 0.000 0.498 380 Q N -0.617 118.758 119.800 -0.709 0.000 2.173 380 Q HA -0.209 4.120 4.340 -0.017 0.000 0.208 380 Q C 1.940 177.698 176.000 -0.404 0.000 0.989 380 Q CA 1.715 57.176 55.803 -0.570 0.000 0.872 380 Q CB -0.298 28.318 28.738 -0.205 0.000 0.909 380 Q HN 0.386 nan 8.270 nan 0.000 0.420 381 L N -1.421 119.623 121.223 -0.297 0.000 2.395 381 L HA 0.053 4.383 4.340 -0.017 0.000 0.218 381 L C 1.357 178.105 176.870 -0.202 0.000 1.130 381 L CA 1.767 56.484 54.840 -0.203 0.000 0.826 381 L CB -0.471 41.502 42.059 -0.143 0.000 0.941 381 L HN 0.431 nan 8.230 nan 0.000 0.451 382 G N -0.705 107.936 108.800 -0.264 0.000 2.155 382 G HA2 -0.148 3.801 3.960 -0.017 0.000 0.135 382 G HA3 -0.148 3.801 3.960 -0.017 0.000 0.135 382 G C -0.473 174.339 174.900 -0.147 0.000 1.023 382 G CA -0.111 44.872 45.100 -0.196 0.000 0.688 382 G HN 0.119 nan 8.290 nan 0.000 0.499 383 L N 1.132 122.248 121.223 -0.178 0.000 2.409 383 L HA 0.786 5.116 4.340 -0.017 0.000 0.272 383 L C -0.257 176.501 176.870 -0.187 0.000 0.980 383 L CA -1.241 53.516 54.840 -0.139 0.000 0.826 383 L CB 2.220 44.211 42.059 -0.114 0.000 1.268 383 L HN 0.068 nan 8.230 nan 0.000 0.407 384 V N 5.688 125.512 119.914 -0.151 0.000 2.350 384 V HA 0.745 4.855 4.120 -0.017 0.000 0.276 384 V C -0.399 175.500 176.094 -0.325 0.000 1.028 384 V CA -0.488 61.677 62.300 -0.225 0.000 0.860 384 V CB 1.479 33.227 31.823 -0.125 0.000 0.990 384 V HN 0.580 nan 8.190 nan 0.000 0.453 385 V N 6.443 126.055 119.914 -0.503 0.000 3.077 385 V HA 0.650 4.759 4.120 -0.017 0.000 0.299 385 V C -1.967 173.689 176.094 -0.729 0.000 1.276 385 V CA -0.437 61.544 62.300 -0.530 0.000 0.993 385 V CB 2.499 34.166 31.823 -0.261 0.000 1.076 385 V HN 0.746 nan 8.190 nan 0.000 0.434 386 Y N 4.206 124.246 120.300 -0.432 0.000 2.633 386 Y HA 0.745 5.284 4.550 -0.018 0.000 0.339 386 Y C -0.495 175.156 175.900 -0.415 0.000 1.045 386 Y CA -0.794 56.929 58.100 -0.627 0.000 1.098 386 Y CB 2.065 39.971 38.460 -0.924 0.000 1.296 386 Y HN 0.778 nan 8.280 nan 0.000 0.494 387 Y N -0.489 119.693 120.300 -0.196 0.000 2.509 387 Y HA 0.835 5.375 4.550 -0.018 0.000 0.341 387 Y C -0.762 175.274 175.900 0.227 0.000 1.038 387 Y CA -1.278 56.803 58.100 -0.032 0.000 1.089 387 Y CB 1.060 39.494 38.460 -0.043 0.000 1.241 387 Y HN 0.419 nan 8.280 nan 0.000 0.468 388 V N -1.481 118.644 119.914 0.353 0.000 3.149 388 V HA 1.062 5.171 4.120 -0.017 0.000 0.310 388 V C 0.104 176.217 176.094 0.033 0.000 1.353 388 V CA -0.989 61.421 62.300 0.183 0.000 1.040 388 V CB 0.867 32.763 31.823 0.121 0.000 1.136 388 V HN 1.959 nan 8.190 nan 0.000 0.477 389 G N -0.445 108.273 108.800 -0.136 0.000 2.675 389 G HA2 -0.031 3.919 3.960 -0.017 0.000 0.686 389 G HA3 -0.031 3.919 3.960 -0.017 0.000 0.686 389 G C -0.092 174.701 174.900 -0.179 0.000 1.215 389 G CA -0.085 44.941 45.100 -0.123 0.000 0.777 389 G HN 1.351 nan 8.290 nan 0.000 0.638 390 M N 0.643 120.160 119.600 -0.139 0.000 2.144 390 M HA -0.123 4.347 4.480 -0.017 0.000 0.260 390 M C 1.800 178.051 176.300 -0.082 0.000 1.067 390 M CA 2.349 57.578 55.300 -0.118 0.000 1.095 390 M CB -0.912 31.647 32.600 -0.068 0.000 1.365 390 M HN 0.597 nan 8.290 nan 0.000 0.406 391 N N -0.162 118.506 118.700 -0.053 0.000 2.353 391 N HA 0.237 4.966 4.740 -0.017 0.000 0.185 391 N C 0.853 176.336 175.510 -0.045 0.000 1.098 391 N CA 0.392 53.423 53.050 -0.032 0.000 0.872 391 N CB 0.421 38.901 38.487 -0.012 0.000 0.970 391 N HN 0.609 nan 8.380 nan 0.000 0.467 392 G N 2.065 110.842 108.800 -0.039 0.000 2.198 392 G HA2 -0.286 3.663 3.960 -0.017 0.000 0.260 392 G HA3 -0.286 3.663 3.960 -0.017 0.000 0.260 392 G C 0.271 175.036 174.900 -0.225 0.000 1.025 392 G CA 0.564 45.629 45.100 -0.057 0.000 0.769 392 G HN 0.604 nan 8.290 nan 0.000 0.507 393 N N -1.181 117.472 118.700 -0.079 0.000 2.241 393 N HA 0.224 4.954 4.740 -0.017 0.000 0.238 393 N C -0.219 175.288 175.510 -0.005 0.000 1.244 393 N CA 0.281 53.291 53.050 -0.067 0.000 0.880 393 N CB 0.777 39.247 38.487 -0.029 0.000 1.179 393 N HN 0.338 nan 8.380 nan 0.000 0.513 394 V N 1.983 121.913 119.914 0.026 0.000 2.378 394 V HA 0.389 4.499 4.120 -0.017 0.000 0.288 394 V C 0.271 176.370 176.094 0.008 0.000 1.016 394 V CA -0.822 61.488 62.300 0.016 0.000 0.840 394 V CB 1.833 33.658 31.823 0.002 0.000 0.994 394 V HN 0.122 nan 8.190 nan 0.000 0.431 395 L N 4.012 125.191 121.223 -0.073 0.000 2.360 395 L HA 0.407 4.736 4.340 -0.017 0.000 0.276 395 L C 0.550 177.124 176.870 -0.492 0.000 1.121 395 L CA 0.111 54.785 54.840 -0.277 0.000 0.845 395 L CB 0.698 42.524 42.059 -0.389 0.000 1.143 395 L HN 0.694 nan 8.230 nan 0.000 0.452 396 E N 3.126 123.065 120.200 -0.436 0.000 2.227 396 E HA 0.361 4.701 4.350 -0.017 0.000 0.282 396 E C -1.451 174.811 176.600 -0.564 0.000 1.015 396 E CA -0.539 55.662 56.400 -0.331 0.000 0.823 396 E CB 0.805 30.470 29.700 -0.059 0.000 1.081 396 E HN 0.297 nan 8.360 nan 0.000 0.396 397 F N 2.547 122.497 119.950 0.000 0.000 2.403 397 F HA 0.258 4.775 4.527 -0.016 0.000 0.355 397 F C 0.202 175.999 175.800 -0.005 0.000 1.119 397 F CA -0.745 57.242 58.000 -0.021 0.000 1.007 397 F CB 1.896 40.884 39.000 -0.021 0.000 1.194 397 F HN 0.314 nan 8.300 nan 0.000 0.443 398 T N 0.933 115.562 114.554 0.125 0.000 3.658 398 T HA 0.322 4.661 4.350 -0.017 0.000 0.245 398 T C -2.908 171.831 174.700 0.064 0.000 1.292 398 T CA -1.927 60.229 62.100 0.094 0.000 1.598 398 T CB 0.340 69.266 68.868 0.097 0.000 0.861 398 T HN 0.144 nan 8.240 nan 0.000 0.663 399 P HA 0.376 nan 4.420 nan 0.000 0.276 399 P C -2.761 174.540 177.300 0.002 0.000 1.261 399 P CA -1.728 61.391 63.100 0.031 0.000 0.800 399 P CB -0.297 31.420 31.700 0.029 0.000 1.066 400 P HA -0.021 nan 4.420 nan 0.000 0.263 400 P C 1.102 178.384 177.300 -0.030 0.000 1.168 400 P CA 0.713 63.775 63.100 -0.064 0.000 0.759 400 P CB 0.024 31.663 31.700 -0.102 0.000 0.782 401 L N 1.905 123.111 121.223 -0.029 0.000 2.456 401 L HA -0.110 4.220 4.340 -0.017 0.000 0.224 401 L C 1.898 178.762 176.870 -0.010 0.000 1.148 401 L CA 1.304 56.135 54.840 -0.016 0.000 0.825 401 L CB -0.767 41.280 42.059 -0.019 0.000 0.937 401 L HN 0.429 nan 8.230 nan 0.000 0.450 402 T N -0.311 114.239 114.554 -0.007 0.000 3.067 402 T HA 0.112 4.452 4.350 -0.017 0.000 0.257 402 T C 0.983 175.687 174.700 0.007 0.000 1.105 402 T CA -0.180 61.931 62.100 0.018 0.000 1.104 402 T CB -0.072 68.829 68.868 0.055 0.000 0.925 402 T HN 0.094 nan 8.240 nan 0.000 0.498 403 I N 3.524 124.089 120.570 -0.008 0.000 2.919 403 I HA -0.061 4.099 4.170 -0.017 0.000 0.303 403 I C 0.957 177.063 176.117 -0.019 0.000 1.221 403 I CA 0.234 61.527 61.300 -0.011 0.000 1.444 403 I CB 0.655 38.645 38.000 -0.018 0.000 1.331 403 I HN 0.227 nan 8.210 nan 0.000 0.572 404 T N 2.164 116.707 114.554 -0.018 0.000 2.882 404 T HA 0.184 4.524 4.350 -0.017 0.000 0.287 404 T C 0.893 175.562 174.700 -0.052 0.000 1.014 404 T CA -0.440 61.647 62.100 -0.022 0.000 1.049 404 T CB 1.487 70.352 68.868 -0.006 0.000 1.001 404 T HN 0.788 nan 8.240 nan 0.000 0.525 405 E N 0.671 120.840 120.200 -0.051 0.000 2.085 405 E HA -0.151 4.189 4.350 -0.017 0.000 0.194 405 E C 1.994 178.541 176.600 -0.089 0.000 0.994 405 E CA 1.728 58.068 56.400 -0.100 0.000 0.801 405 E CB -0.315 29.368 29.700 -0.029 0.000 0.743 405 E HN 0.830 nan 8.360 nan 0.000 0.453 406 T N 0.916 115.479 114.554 0.016 0.000 2.746 406 T HA -0.142 4.198 4.350 -0.017 0.000 0.267 406 T C 1.182 175.894 174.700 0.021 0.000 1.039 406 T CA 1.310 63.447 62.100 0.063 0.000 1.142 406 T CB -0.283 68.614 68.868 0.048 0.000 0.866 406 T HN 0.162 nan 8.240 nan 0.000 0.444 407 D N 0.856 121.248 120.400 -0.013 0.000 2.149 407 D HA -0.025 4.605 4.640 -0.017 0.000 0.198 407 D C 2.000 178.270 176.300 -0.049 0.000 0.990 407 D CA 0.772 54.760 54.000 -0.020 0.000 0.839 407 D CB -0.272 40.517 40.800 -0.018 0.000 0.948 407 D HN 0.383 nan 8.370 nan 0.000 0.460 408 I N 0.510 121.012 120.570 -0.114 0.000 2.193 408 I HA -0.229 3.931 4.170 -0.017 0.000 0.240 408 I C 2.373 178.396 176.117 -0.156 0.000 1.084 408 I CA 0.866 62.059 61.300 -0.178 0.000 1.365 408 I CB -0.240 37.599 38.000 -0.268 0.000 1.064 408 I HN 0.066 nan 8.210 nan 0.000 0.410 409 H N 0.904 119.952 119.070 -0.036 0.000 2.353 409 H HA -0.210 4.336 4.556 -0.017 0.000 0.298 409 H C 2.177 177.488 175.328 -0.028 0.000 1.103 409 H CA 1.499 57.528 56.048 -0.032 0.000 1.293 409 H CB -0.323 29.425 29.762 -0.024 0.000 1.372 409 H HN 0.279 nan 8.280 nan 0.000 0.501 410 K N 0.360 120.814 120.400 0.090 0.000 2.097 410 K HA -0.025 4.285 4.320 -0.017 0.000 0.205 410 K C 2.288 178.895 176.600 0.012 0.000 1.050 410 K CA 0.934 57.246 56.287 0.041 0.000 0.938 410 K CB 0.073 32.587 32.500 0.024 0.000 0.718 410 K HN 0.200 nan 8.250 nan 0.000 0.442 411 A N 0.538 123.355 122.820 -0.006 0.000 2.014 411 A HA -0.028 4.281 4.320 -0.017 0.000 0.218 411 A C 1.946 179.522 177.584 -0.014 0.000 1.163 411 A CA 0.805 52.831 52.037 -0.018 0.000 0.652 411 A CB -0.330 18.651 19.000 -0.032 0.000 0.808 411 A HN 0.235 nan 8.150 nan 0.000 0.449 412 L N -0.735 120.480 121.223 -0.013 0.000 2.056 412 L HA -0.171 4.159 4.340 -0.017 0.000 0.207 412 L C 2.360 179.252 176.870 0.036 0.000 1.078 412 L CA 1.743 56.584 54.840 0.001 0.000 0.749 412 L CB -0.417 41.648 42.059 0.010 0.000 0.901 412 L HN 0.431 nan 8.230 nan 0.000 0.433 413 D N 0.123 120.546 120.400 0.038 0.000 2.097 413 D HA -0.184 4.446 4.640 -0.017 0.000 0.195 413 D C 2.290 178.609 176.300 0.032 0.000 0.989 413 D CA 1.195 55.218 54.000 0.038 0.000 0.827 413 D CB 0.009 40.826 40.800 0.028 0.000 0.966 413 D HN 0.170 nan 8.370 nan 0.000 0.456 414 L N 0.080 121.310 121.223 0.012 0.000 2.131 414 L HA -0.124 4.205 4.340 -0.017 0.000 0.210 414 L C 2.614 179.485 176.870 0.000 0.000 1.092 414 L CA 0.536 55.371 54.840 -0.008 0.000 0.759 414 L CB -0.406 41.633 42.059 -0.033 0.000 0.903 414 L HN 0.240 nan 8.230 nan 0.000 0.435 415 L N -0.315 120.927 121.223 0.031 0.000 2.072 415 L HA -0.210 4.119 4.340 -0.017 0.000 0.205 415 L C 2.396 179.360 176.870 0.156 0.000 1.079 415 L CA 1.279 56.161 54.840 0.070 0.000 0.752 415 L CB -0.335 41.799 42.059 0.125 0.000 0.906 415 L HN 0.339 nan 8.230 nan 0.000 0.436 416 D N 0.360 120.850 120.400 0.150 0.000 2.106 416 D HA -0.294 4.335 4.640 -0.017 0.000 0.191 416 D C 2.191 178.576 176.300 0.142 0.000 0.997 416 D CA 1.588 55.693 54.000 0.176 0.000 0.834 416 D CB 0.039 40.929 40.800 0.151 0.000 0.956 416 D HN 0.109 nan 8.370 nan 0.000 0.448 417 R N 0.182 120.732 120.500 0.083 0.000 2.105 417 R HA -0.090 4.239 4.340 -0.017 0.000 0.239 417 R C 2.203 178.511 176.300 0.014 0.000 1.135 417 R CA 1.726 57.856 56.100 0.050 0.000 0.967 417 R CB -0.448 29.862 30.300 0.017 0.000 0.861 417 R HN 0.165 nan 8.270 nan 0.000 0.442 418 A N -0.257 122.544 122.820 -0.032 0.000 1.902 418 A HA -0.123 4.186 4.320 -0.017 0.000 0.217 418 A C 2.026 179.508 177.584 -0.170 0.000 1.181 418 A CA 1.292 53.256 52.037 -0.122 0.000 0.623 418 A CB -0.740 18.141 19.000 -0.199 0.000 0.818 418 A HN 0.432 nan 8.150 nan 0.000 0.443 419 F N 0.535 120.376 119.950 -0.182 0.000 2.186 419 F HA -0.135 4.383 4.527 -0.016 0.000 0.299 419 F C 2.726 178.454 175.800 -0.121 0.000 1.090 419 F CA 1.596 59.421 58.000 -0.293 0.000 1.307 419 F CB -0.051 38.413 39.000 -0.893 0.000 1.019 419 F HN 0.139 nan 8.300 nan 0.000 0.489 420 S N -0.798 114.999 115.700 0.163 0.000 2.453 420 S HA -0.123 4.337 4.470 -0.017 0.000 0.231 420 S C 1.144 175.802 174.600 0.096 0.000 1.005 420 S CA 0.962 59.276 58.200 0.189 0.000 0.949 420 S CB -0.283 63.026 63.200 0.181 0.000 0.774 420 S HN 0.425 nan 8.310 nan 0.000 0.510 421 E N 0.389 120.616 120.200 0.044 0.000 2.651 421 E HA 0.281 4.621 4.350 -0.017 0.000 0.208 421 E C 0.956 177.552 176.600 -0.007 0.000 0.997 421 E CA -0.187 56.221 56.400 0.014 0.000 1.020 421 E CB 0.185 29.884 29.700 -0.002 0.000 1.052 421 E HN 0.307 nan 8.360 nan 0.000 0.465 422 L N 0.796 122.017 121.223 -0.004 0.000 2.043 422 L HA -0.212 4.118 4.340 -0.017 0.000 0.212 422 L C 2.212 179.074 176.870 -0.014 0.000 1.075 422 L CA 1.708 56.536 54.840 -0.020 0.000 0.752 422 L CB -0.607 41.448 42.059 -0.006 0.000 0.891 422 L HN 0.277 nan 8.230 nan 0.000 0.432 423 S N -0.168 115.533 115.700 0.002 0.000 2.507 423 S HA -0.067 4.392 4.470 -0.017 0.000 0.235 423 S C 1.951 176.543 174.600 -0.014 0.000 0.988 423 S CA 0.726 58.925 58.200 -0.001 0.000 0.944 423 S CB -0.298 62.908 63.200 0.011 0.000 0.762 423 S HN 0.409 nan 8.310 nan 0.000 0.526 424 A N 0.928 123.737 122.820 -0.018 0.000 2.168 424 A HA 0.355 4.665 4.320 -0.017 0.000 0.215 424 A C 0.795 178.348 177.584 -0.051 0.000 1.152 424 A CA 0.308 52.329 52.037 -0.026 0.000 0.716 424 A CB -0.211 18.777 19.000 -0.020 0.000 0.794 424 A HN 0.386 nan 8.150 nan 0.000 0.465 425 V N 1.522 121.393 119.914 -0.071 0.000 2.384 425 V HA 0.408 4.518 4.120 -0.017 0.000 0.287 425 V C 0.440 176.464 176.094 -0.118 0.000 1.020 425 V CA -0.334 61.880 62.300 -0.143 0.000 0.850 425 V CB 1.224 32.926 31.823 -0.202 0.000 0.987 425 V HN 0.468 nan 8.190 nan 0.000 0.436 426 S N 3.453 119.079 115.700 -0.123 0.000 2.681 426 S HA 0.304 4.764 4.470 -0.017 0.000 0.270 426 S C 0.856 175.422 174.600 -0.058 0.000 1.209 426 S CA -0.660 57.499 58.200 -0.069 0.000 0.988 426 S CB 0.782 63.954 63.200 -0.047 0.000 1.006 426 S HN 0.602 nan 8.310 nan 0.000 0.558 427 N N 1.384 120.072 118.700 -0.019 0.000 2.309 427 N HA -0.098 4.632 4.740 -0.017 0.000 0.182 427 N C 1.670 177.193 175.510 0.022 0.000 1.018 427 N CA 1.499 54.554 53.050 0.008 0.000 0.876 427 N CB -0.509 37.987 38.487 0.016 0.000 0.972 427 N HN 0.928 nan 8.380 nan 0.000 0.434 428 E N 0.722 120.928 120.200 0.010 0.000 2.216 428 E HA -0.061 4.278 4.350 -0.017 0.000 0.192 428 E C 1.410 178.036 176.600 0.043 0.000 0.988 428 E CA 0.920 57.334 56.400 0.024 0.000 0.834 428 E CB -0.200 29.509 29.700 0.015 0.000 0.772 428 E HN 0.331 nan 8.360 nan 0.000 0.479 429 E N 0.355 120.558 120.200 0.006 0.000 2.072 429 E HA -0.103 4.237 4.350 -0.017 0.000 0.190 429 E C 1.855 178.563 176.600 0.179 0.000 0.982 429 E CA 0.839 57.251 56.400 0.020 0.000 0.803 429 E CB -0.048 29.488 29.700 -0.274 0.000 0.755 429 E HN 0.192 nan 8.360 nan 0.000 0.453 430 I N 1.235 121.862 120.570 0.094 0.000 2.208 430 I HA -0.265 3.895 4.170 -0.017 0.000 0.245 430 I C 2.201 178.490 176.117 0.287 0.000 1.097 430 I CA 1.267 62.717 61.300 0.249 0.000 1.363 430 I CB -0.451 37.644 38.000 0.158 0.000 1.051 430 I HN 0.050 nan 8.210 nan 0.000 0.413 431 A N -0.857 122.068 122.820 0.176 0.000 2.067 431 A HA -0.173 4.136 4.320 -0.017 0.000 0.219 431 A C 2.089 179.732 177.584 0.099 0.000 1.158 431 A CA 0.990 53.104 52.037 0.128 0.000 0.661 431 A CB -0.409 18.635 19.000 0.074 0.000 0.801 431 A HN 0.413 nan 8.150 nan 0.000 0.452 432 Q N -1.281 118.579 119.800 0.100 0.000 2.436 432 Q HA 0.045 4.375 4.340 -0.017 0.000 0.209 432 Q C -0.788 174.992 176.000 -0.366 0.000 0.965 432 Q CA 0.631 56.362 55.803 -0.120 0.000 0.910 432 Q CB -0.126 28.510 28.738 -0.169 0.000 0.980 432 Q HN 0.669 nan 8.270 nan 0.000 0.491 433 F N -0.971 119.043 119.950 0.106 0.000 2.460 433 F HA 0.404 4.927 4.527 -0.008 0.000 0.341 433 F C 0.876 176.694 175.800 0.030 0.000 1.130 433 F CA -0.646 57.388 58.000 0.056 0.000 0.962 433 F CB 1.376 40.417 39.000 0.069 0.000 1.171 433 F HN -0.186 nan 8.300 nan 0.000 0.436 434 A N 2.959 125.829 122.820 0.084 0.000 1.969 434 A HA 0.331 4.640 4.320 -0.017 0.000 0.218 434 A C 1.930 179.525 177.584 0.019 0.000 1.169 434 A CA 1.307 53.367 52.037 0.037 0.000 0.635 434 A CB -1.133 17.855 19.000 -0.020 0.000 0.810 434 A HN 1.248 nan 8.150 nan 0.000 0.445 435 G N -1.457 107.257 108.800 -0.144 0.000 2.591 435 G HA2 -0.350 3.600 3.960 -0.017 0.000 0.298 435 G HA3 -0.350 3.600 3.960 -0.017 0.000 0.298 435 G C 0.256 174.960 174.900 -0.327 0.000 1.195 435 G CA 0.427 45.279 45.100 -0.414 0.000 0.989 435 G HN 0.669 nan 8.290 nan 0.000 0.551 436 W N 0.000 121.280 121.300 -0.033 0.000 2.388 436 W HA 0.000 4.651 4.660 -0.015 0.000 0.303 436 W CA 0.000 57.343 57.345 -0.004 0.000 1.226 436 W CB 0.000 29.531 29.460 0.119 0.000 1.126 436 W HN 0.000 nan 8.180 nan 0.000 0.535