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 3l4s_1_R DATA FIRST_RESID 2 DATA SEQUENCE AVKVAINGFG RIGRLAFRRI QEVEGLEVVA VNDLTDDDML AHLLKYDTMQ DATA SEQUENCE GRFTGEVEVV DGGFRVNGKE VKSFSEPDAS KLPWKDLNID VVLECTGFYT DATA SEQUENCE DKDKAQAHIE AGAKKVLISA PATGDLKTIV FNTNHQELDG SETVVSGASG DATA SEQUENCE TTNSLAPVAK VLNDDFGLVE GLMTTIHAYT GDQNTQDAPH RKGDKRRARA DATA SEQUENCE AAENIIPNST GAAKAIGKVI PEIDGKLDGG AQRVPVATGS LTELTVVLEK DATA SEQUENCE QDVTVEQVNE AMKNASNESF GYTEDEIVSS DVVGMTYGSL FDATQTRVMS DATA SEQUENCE VGDRQLVKVA AWYDNEMSYT AQLVRTLAYL AELS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.558 177.584 -0.044 0.000 1.274 2 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 3 V N 2.826 122.709 119.914 -0.052 0.000 2.521 3 V HA 0.134 4.254 4.120 -0.001 0.000 0.286 3 V C 0.590 176.642 176.094 -0.070 0.000 1.034 3 V CA 0.329 62.594 62.300 -0.059 0.000 1.045 3 V CB 0.761 32.547 31.823 -0.062 0.000 0.974 3 V HN 0.703 nan 8.190 nan 0.000 0.480 4 K N 4.296 124.652 120.400 -0.074 0.000 2.284 4 K HA 0.447 4.767 4.320 -0.001 0.000 0.287 4 K C -0.770 175.754 176.600 -0.128 0.000 1.081 4 K CA -0.264 55.972 56.287 -0.086 0.000 0.910 4 K CB 1.262 33.720 32.500 -0.071 0.000 1.088 4 K HN 0.467 nan 8.250 nan 0.000 0.478 5 V N 2.631 122.466 119.914 -0.132 0.000 2.435 5 V HA 0.463 4.582 4.120 -0.001 0.000 0.290 5 V C -0.133 175.836 176.094 -0.208 0.000 1.030 5 V CA -0.872 61.329 62.300 -0.165 0.000 0.881 5 V CB 1.578 33.333 31.823 -0.113 0.000 0.983 5 V HN 0.848 nan 8.190 nan 0.000 0.445 6 A N 5.868 128.470 122.820 -0.363 0.000 2.312 6 A HA 0.842 5.162 4.320 -0.001 0.000 0.326 6 A C -0.579 176.864 177.584 -0.235 0.000 1.172 6 A CA -0.570 51.205 52.037 -0.436 0.000 0.821 6 A CB 0.618 18.926 19.000 -1.153 0.000 1.166 6 A HN 0.763 nan 8.150 nan 0.000 0.493 7 I N 2.378 122.934 120.570 -0.024 0.000 2.330 7 I HA 0.180 4.350 4.170 -0.001 0.000 0.289 7 I C -0.331 175.895 176.117 0.181 0.000 1.001 7 I CA -0.581 60.787 61.300 0.114 0.000 1.193 7 I CB 1.423 39.607 38.000 0.308 0.000 1.345 7 I HN 0.626 nan 8.210 nan 0.000 0.461 8 N N 4.977 123.768 118.700 0.150 0.000 2.420 8 N HA 0.509 5.248 4.740 -0.001 0.000 0.249 8 N C -0.100 175.569 175.510 0.265 0.000 1.033 8 N CA 0.311 53.514 53.050 0.254 0.000 0.944 8 N CB 1.061 39.704 38.487 0.260 0.000 1.113 8 N HN 0.853 nan 8.380 nan 0.000 0.502 9 G N 3.044 112.025 108.800 0.301 0.000 2.860 9 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.547 9 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.547 9 G C -0.705 174.400 174.900 0.342 0.000 1.103 9 G CA -0.801 44.477 45.100 0.297 0.000 1.126 9 G HN 0.493 nan 8.290 nan 0.000 0.490 10 F N 3.646 123.677 119.950 0.135 0.000 2.759 10 F HA 0.533 5.060 4.527 -0.000 0.000 0.322 10 F C 1.166 177.015 175.800 0.082 0.000 1.199 10 F CA -0.008 58.054 58.000 0.104 0.000 1.272 10 F CB -0.085 38.966 39.000 0.085 0.000 1.467 10 F HN 0.600 nan 8.300 nan 0.000 0.561 11 G N 1.111 109.958 108.800 0.078 0.000 2.695 11 G HA2 0.157 4.117 3.960 -0.001 0.000 0.213 11 G HA3 0.157 4.117 3.960 -0.001 0.000 0.213 11 G C 1.061 175.930 174.900 -0.052 0.000 1.406 11 G CA -0.387 44.735 45.100 0.037 0.000 1.049 11 G HN 0.128 nan 8.290 nan 0.000 0.573 12 R N -0.722 119.778 120.500 0.000 0.000 2.080 12 R HA -0.076 4.264 4.340 -0.001 0.000 0.236 12 R C 2.457 178.754 176.300 -0.005 0.000 1.137 12 R CA 0.945 57.038 56.100 -0.012 0.000 0.943 12 R CB -0.984 29.332 30.300 0.026 0.000 0.846 12 R HN 0.405 nan 8.270 nan 0.000 0.431 13 I N -0.076 120.526 120.570 0.052 0.000 2.202 13 I HA -0.098 4.072 4.170 -0.001 0.000 0.242 13 I C 2.438 178.598 176.117 0.072 0.000 1.091 13 I CA 1.535 62.898 61.300 0.104 0.000 1.368 13 I CB -1.892 36.218 38.000 0.183 0.000 1.058 13 I HN 0.216 nan 8.210 nan 0.000 0.410 14 G N 0.724 109.556 108.800 0.055 0.000 2.422 14 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 14 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 14 G C 1.931 176.772 174.900 -0.098 0.000 1.146 14 G CA 0.318 45.465 45.100 0.078 0.000 0.769 14 G HN 0.307 nan 8.290 nan 0.000 0.547 15 R N -0.336 119.909 120.500 -0.426 0.000 2.073 15 R HA 0.146 4.486 4.340 -0.001 0.000 0.229 15 R C 2.608 178.797 176.300 -0.184 0.000 1.120 15 R CA 0.717 56.400 56.100 -0.696 0.000 0.967 15 R CB -0.432 29.382 30.300 -0.810 0.000 0.862 15 R HN 0.325 nan 8.270 nan 0.000 0.436 16 L N 0.161 121.336 121.223 -0.080 0.000 2.201 16 L HA -0.083 4.256 4.340 -0.001 0.000 0.212 16 L C 2.618 179.525 176.870 0.062 0.000 1.105 16 L CA 0.869 55.718 54.840 0.015 0.000 0.775 16 L CB -0.540 41.534 42.059 0.026 0.000 0.913 16 L HN 0.229 nan 8.230 nan 0.000 0.440 17 A N 0.059 122.922 122.820 0.073 0.000 1.898 17 A HA -0.251 4.068 4.320 -0.001 0.000 0.216 17 A C 2.166 179.814 177.584 0.106 0.000 1.181 17 A CA 1.304 53.387 52.037 0.077 0.000 0.620 17 A CB -0.748 18.307 19.000 0.091 0.000 0.819 17 A HN 0.369 nan 8.150 nan 0.000 0.442 18 F N 0.750 120.727 119.950 0.044 0.000 2.069 18 F HA -0.219 4.307 4.527 -0.001 0.000 0.298 18 F C 2.505 178.350 175.800 0.076 0.000 1.113 18 F CA 2.123 60.182 58.000 0.098 0.000 1.214 18 F CB -0.196 38.931 39.000 0.211 0.000 0.978 18 F HN 0.115 nan 8.300 nan 0.000 0.474 19 R N -0.371 120.313 120.500 0.308 0.000 2.103 19 R HA -0.235 4.105 4.340 -0.001 0.000 0.242 19 R C 2.289 178.670 176.300 0.134 0.000 1.142 19 R CA 1.731 58.011 56.100 0.301 0.000 0.960 19 R CB -0.501 29.966 30.300 0.278 0.000 0.858 19 R HN 0.170 nan 8.270 nan 0.000 0.439 20 R N 1.285 121.818 120.500 0.055 0.000 2.075 20 R HA -0.001 4.339 4.340 -0.001 0.000 0.232 20 R C 1.967 178.235 176.300 -0.053 0.000 1.126 20 R CA 1.276 57.374 56.100 -0.004 0.000 0.963 20 R CB -0.427 29.863 30.300 -0.017 0.000 0.858 20 R HN 0.200 nan 8.270 nan 0.000 0.435 21 I N 0.862 121.373 120.570 -0.098 0.000 2.454 21 I HA -0.267 3.902 4.170 -0.001 0.000 0.254 21 I C 1.633 177.655 176.117 -0.157 0.000 1.156 21 I CA 0.873 62.083 61.300 -0.151 0.000 1.433 21 I CB -0.241 37.636 38.000 -0.205 0.000 1.082 21 I HN 0.226 nan 8.210 nan 0.000 0.432 22 Q N 0.729 120.443 119.800 -0.143 0.000 2.226 22 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 22 Q C 1.172 177.143 176.000 -0.048 0.000 0.975 22 Q CA 1.240 56.997 55.803 -0.078 0.000 0.866 22 Q CB -0.314 28.456 28.738 0.053 0.000 0.915 22 Q HN 0.581 nan 8.270 nan 0.000 0.440 23 E N -0.060 120.111 120.200 -0.048 0.000 2.370 23 E HA 0.172 4.522 4.350 -0.001 0.000 0.194 23 E C -0.862 175.703 176.600 -0.059 0.000 1.057 23 E CA -0.147 56.224 56.400 -0.048 0.000 1.011 23 E CB 0.750 30.424 29.700 -0.043 0.000 1.132 23 E HN -0.134 nan 8.360 nan 0.000 0.450 24 V N 1.449 121.323 119.914 -0.067 0.000 2.532 24 V HA 0.093 4.212 4.120 -0.001 0.000 0.294 24 V C -0.146 175.910 176.094 -0.063 0.000 1.036 24 V CA -0.852 61.407 62.300 -0.069 0.000 0.876 24 V CB 1.890 33.662 31.823 -0.084 0.000 1.012 24 V HN 0.162 nan 8.190 nan 0.000 0.432 25 E N 2.236 122.406 120.200 -0.050 0.000 2.383 25 E HA 0.451 4.800 4.350 -0.001 0.000 0.264 25 E C 1.165 177.737 176.600 -0.047 0.000 1.050 25 E CA 1.191 57.565 56.400 -0.044 0.000 0.896 25 E CB 1.362 31.043 29.700 -0.033 0.000 0.982 25 E HN 0.998 nan 8.360 nan 0.000 0.424 26 G N 3.209 111.981 108.800 -0.046 0.000 2.376 26 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.208 26 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.208 26 G C -0.092 174.774 174.900 -0.056 0.000 1.032 26 G CA -0.096 44.976 45.100 -0.047 0.000 0.641 26 G HN 0.429 nan 8.290 nan 0.000 0.503 27 L N 0.858 122.040 121.223 -0.068 0.000 2.346 27 L HA 0.816 5.156 4.340 -0.001 0.000 0.276 27 L C -0.322 176.492 176.870 -0.093 0.000 1.006 27 L CA -0.737 54.055 54.840 -0.081 0.000 0.817 27 L CB 2.170 44.175 42.059 -0.090 0.000 1.272 27 L HN 0.275 nan 8.230 nan 0.000 0.421 28 E N 1.759 121.904 120.200 -0.092 0.000 2.241 28 E HA 0.362 4.712 4.350 -0.001 0.000 0.263 28 E C -1.449 175.093 176.600 -0.096 0.000 0.882 28 E CA -0.686 55.656 56.400 -0.097 0.000 0.769 28 E CB 2.282 31.943 29.700 -0.065 0.000 1.185 28 E HN 0.307 nan 8.360 nan 0.000 0.415 29 V N 5.881 125.723 119.914 -0.120 0.000 2.397 29 V HA 0.010 4.130 4.120 -0.001 0.000 0.262 29 V C 1.278 177.380 176.094 0.014 0.000 1.047 29 V CA 0.132 62.413 62.300 -0.031 0.000 1.003 29 V CB 0.550 32.412 31.823 0.064 0.000 1.037 29 V HN 0.703 nan 8.190 nan 0.000 0.480 30 V N 2.116 122.021 119.914 -0.015 0.000 3.354 30 V HA 0.656 4.775 4.120 -0.001 0.000 0.258 30 V C 0.739 176.839 176.094 0.011 0.000 1.159 30 V CA 0.831 63.127 62.300 -0.008 0.000 1.125 30 V CB -0.045 31.773 31.823 -0.009 0.000 0.774 30 V HN 0.851 nan 8.190 nan 0.000 0.464 31 A N -0.803 122.033 122.820 0.026 0.000 2.574 31 A HA 0.821 5.140 4.320 -0.001 0.000 0.297 31 A C -1.331 176.316 177.584 0.105 0.000 1.062 31 A CA -0.418 51.693 52.037 0.123 0.000 0.686 31 A CB 2.321 21.517 19.000 0.326 0.000 1.285 31 A HN 0.424 nan 8.150 nan 0.000 0.403 32 V N 1.649 121.646 119.914 0.140 0.000 2.686 32 V HA 0.571 4.691 4.120 -0.001 0.000 0.306 32 V C -0.963 175.278 176.094 0.245 0.000 1.065 32 V CA -0.575 61.771 62.300 0.078 0.000 0.894 32 V CB 2.234 33.874 31.823 -0.305 0.000 1.004 32 V HN 1.009 nan 8.190 nan 0.000 0.424 33 N N 3.679 122.565 118.700 0.310 0.000 2.258 33 N HA 0.623 5.363 4.740 -0.001 0.000 0.299 33 N C -1.124 174.534 175.510 0.246 0.000 1.047 33 N CA -0.362 52.882 53.050 0.322 0.000 0.814 33 N CB 2.123 40.835 38.487 0.375 0.000 1.413 33 N HN 0.801 nan 8.380 nan 0.000 0.478 34 D N 1.769 122.284 120.400 0.193 0.000 3.309 34 D HA 0.330 4.970 4.640 -0.001 0.000 0.335 34 D C -1.107 175.264 176.300 0.118 0.000 1.393 34 D CA -0.239 53.865 54.000 0.172 0.000 0.963 34 D CB 0.670 41.590 40.800 0.199 0.000 1.431 34 D HN 0.444 nan 8.370 nan 0.000 0.583 35 L N 1.197 122.475 121.223 0.093 0.000 3.096 35 L HA 0.388 4.728 4.340 -0.001 0.000 0.272 35 L C 0.222 177.120 176.870 0.047 0.000 1.311 35 L CA -0.113 54.760 54.840 0.055 0.000 0.943 35 L CB 1.215 43.289 42.059 0.026 0.000 1.348 35 L HN 0.205 nan 8.230 nan 0.000 0.562 36 T N -1.528 113.057 114.554 0.053 0.000 2.711 36 T HA 0.349 4.698 4.350 -0.001 0.000 0.302 36 T C -1.816 172.902 174.700 0.031 0.000 1.373 36 T CA -0.581 61.543 62.100 0.041 0.000 1.000 36 T CB 1.643 70.543 68.868 0.054 0.000 1.483 36 T HN 0.350 nan 8.240 nan 0.000 0.499 37 D N 0.606 121.018 120.400 0.019 0.000 2.348 37 D HA 0.313 4.952 4.640 -0.001 0.000 0.249 37 D C 0.733 177.040 176.300 0.011 0.000 1.110 37 D CA -0.365 53.640 54.000 0.009 0.000 0.967 37 D CB 0.359 41.160 40.800 0.001 0.000 1.139 37 D HN 0.418 nan 8.370 nan 0.000 0.466 38 D N 0.074 120.480 120.400 0.010 0.000 2.158 38 D HA -0.186 4.454 4.640 -0.001 0.000 0.197 38 D C 1.191 177.485 176.300 -0.010 0.000 0.995 38 D CA 1.303 55.320 54.000 0.028 0.000 0.846 38 D CB -0.204 40.625 40.800 0.048 0.000 0.941 38 D HN 0.584 nan 8.370 nan 0.000 0.456 39 D N -0.712 119.686 120.400 -0.003 0.000 2.104 39 D HA -0.160 4.480 4.640 -0.001 0.000 0.194 39 D C 1.931 178.234 176.300 0.005 0.000 0.994 39 D CA 0.950 54.948 54.000 -0.004 0.000 0.830 39 D CB 0.042 40.836 40.800 -0.009 0.000 0.959 39 D HN -0.012 nan 8.370 nan 0.000 0.452 40 M N -0.181 119.423 119.600 0.006 0.000 2.099 40 M HA -0.048 4.432 4.480 -0.001 0.000 0.262 40 M C 1.661 177.993 176.300 0.052 0.000 1.067 40 M CA 1.411 56.733 55.300 0.037 0.000 1.124 40 M CB -0.354 32.266 32.600 0.033 0.000 1.353 40 M HN 0.076 nan 8.290 nan 0.000 0.410 41 L N -0.275 120.949 121.223 0.003 0.000 1.971 41 L HA -0.232 4.107 4.340 -0.001 0.000 0.215 41 L C 2.591 179.312 176.870 -0.248 0.000 1.072 41 L CA 1.570 56.386 54.840 -0.041 0.000 0.758 41 L CB -1.501 40.468 42.059 -0.149 0.000 0.889 41 L HN 0.449 nan 8.230 nan 0.000 0.433 42 A N -0.622 121.933 122.820 -0.442 0.000 1.917 42 A HA -0.328 3.991 4.320 -0.001 0.000 0.219 42 A C 2.123 179.581 177.584 -0.210 0.000 1.182 42 A CA 2.249 53.972 52.037 -0.523 0.000 0.633 42 A CB -1.002 17.800 19.000 -0.329 0.000 0.819 42 A HN 0.582 nan 8.150 nan 0.000 0.448 43 H N -0.427 118.572 119.070 -0.118 0.000 2.387 43 H HA 0.030 4.586 4.556 -0.001 0.000 0.299 43 H C 1.644 176.997 175.328 0.042 0.000 1.090 43 H CA 1.938 58.001 56.048 0.025 0.000 1.332 43 H CB -0.156 29.644 29.762 0.063 0.000 1.386 43 H HN 0.390 nan 8.280 nan 0.000 0.516 44 L N -0.575 120.659 121.223 0.018 0.000 2.341 44 L HA -0.026 4.313 4.340 -0.001 0.000 0.214 44 L C 2.137 178.913 176.870 -0.155 0.000 1.115 44 L CA 0.188 55.008 54.840 -0.033 0.000 0.820 44 L CB -0.136 41.935 42.059 0.021 0.000 0.944 44 L HN 0.284 nan 8.230 nan 0.000 0.452 45 L N 0.455 121.541 121.223 -0.230 0.000 2.027 45 L HA -0.203 4.137 4.340 -0.001 0.000 0.206 45 L C 2.498 179.179 176.870 -0.315 0.000 1.074 45 L CA 1.891 56.517 54.840 -0.356 0.000 0.745 45 L CB -0.517 41.254 42.059 -0.480 0.000 0.898 45 L HN 0.105 nan 8.230 nan 0.000 0.433 46 K N -1.762 118.440 120.400 -0.330 0.000 2.025 46 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 46 K C -0.358 175.923 176.600 -0.532 0.000 1.049 46 K CA 1.110 57.152 56.287 -0.407 0.000 0.933 46 K CB -0.085 32.065 32.500 -0.584 0.000 0.714 46 K HN 0.285 nan 8.250 nan 0.000 0.438 47 Y N 0.111 120.296 120.300 -0.191 0.000 2.393 47 Y HA 0.356 4.905 4.550 -0.001 0.000 0.341 47 Y C -0.728 175.107 175.900 -0.109 0.000 0.988 47 Y CA -1.351 56.651 58.100 -0.162 0.000 1.078 47 Y CB 1.794 40.090 38.460 -0.273 0.000 1.203 47 Y HN -0.051 nan 8.280 nan 0.000 0.453 48 D N 0.994 121.455 120.400 0.103 0.000 2.890 48 D HA 0.168 4.807 4.640 -0.001 0.000 0.233 48 D C 0.158 176.488 176.300 0.051 0.000 1.306 48 D CA -0.145 53.883 54.000 0.047 0.000 0.929 48 D CB 2.189 43.000 40.800 0.019 0.000 1.512 48 D HN 0.609 nan 8.370 nan 0.000 0.568 49 T N 2.800 117.379 114.554 0.041 0.000 2.622 49 T HA -0.125 4.224 4.350 -0.001 0.000 0.266 49 T C 1.868 176.580 174.700 0.019 0.000 1.047 49 T CA 1.168 63.289 62.100 0.034 0.000 1.159 49 T CB 0.101 68.991 68.868 0.036 0.000 0.863 49 T HN 0.449 nan 8.240 nan 0.000 0.422 50 M N 0.590 120.193 119.600 0.005 0.000 2.466 50 M HA 0.169 4.649 4.480 -0.001 0.000 0.265 50 M C 1.936 178.230 176.300 -0.009 0.000 1.122 50 M CA 1.002 56.295 55.300 -0.012 0.000 1.157 50 M CB -0.670 31.909 32.600 -0.035 0.000 1.352 50 M HN 0.177 nan 8.290 nan 0.000 0.464 51 Q N 0.416 120.217 119.800 0.001 0.000 2.356 51 Q HA 0.344 4.683 4.340 -0.001 0.000 0.205 51 Q C 0.783 176.792 176.000 0.015 0.000 0.901 51 Q CA 0.532 56.338 55.803 0.005 0.000 0.938 51 Q CB 0.625 29.369 28.738 0.010 0.000 1.081 51 Q HN 0.572 nan 8.270 nan 0.000 0.517 52 G N 1.740 110.554 108.800 0.023 0.000 2.756 52 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.678 52 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.678 52 G C -0.926 173.997 174.900 0.039 0.000 1.349 52 G CA -0.863 44.254 45.100 0.029 0.000 0.847 52 G HN 0.228 nan 8.290 nan 0.000 0.548 53 R N -0.807 119.713 120.500 0.033 0.000 2.623 53 R HA 0.330 4.670 4.340 -0.001 0.000 0.271 53 R C 0.527 176.833 176.300 0.009 0.000 1.043 53 R CA -0.165 55.933 56.100 -0.002 0.000 1.083 53 R CB 0.297 30.588 30.300 -0.015 0.000 0.974 53 R HN 0.514 nan 8.270 nan 0.000 0.436 54 F N 2.445 122.305 119.950 -0.149 0.000 2.538 54 F HA -0.036 4.491 4.527 -0.001 0.000 0.371 54 F C 1.518 177.270 175.800 -0.080 0.000 1.087 54 F CA 0.162 58.105 58.000 -0.096 0.000 1.250 54 F CB 0.827 39.764 39.000 -0.105 0.000 1.110 54 F HN 0.668 nan 8.300 nan 0.000 0.570 55 T N 2.415 116.480 114.554 -0.814 0.000 2.737 55 T HA 0.109 4.459 4.350 -0.001 0.000 0.265 55 T C 1.468 175.838 174.700 -0.550 0.000 1.038 55 T CA 0.620 62.396 62.100 -0.541 0.000 1.144 55 T CB -1.124 67.512 68.868 -0.387 0.000 0.866 55 T HN 0.679 nan 8.240 nan 0.000 0.434 56 G N 0.593 108.842 108.800 -0.919 0.000 2.466 56 G HA2 0.312 4.271 3.960 -0.001 0.000 0.279 56 G HA3 0.312 4.271 3.960 -0.001 0.000 0.279 56 G C -0.562 174.339 174.900 0.002 0.000 1.410 56 G CA -0.555 44.347 45.100 -0.330 0.000 1.065 56 G HN 0.560 nan 8.290 nan 0.000 0.547 57 E N -1.568 118.722 120.200 0.151 0.000 2.199 57 E HA 0.492 4.841 4.350 -0.001 0.000 0.269 57 E C -1.205 175.524 176.600 0.215 0.000 0.899 57 E CA -0.553 55.934 56.400 0.147 0.000 0.772 57 E CB 1.968 31.718 29.700 0.084 0.000 1.155 57 E HN 0.132 nan 8.360 nan 0.000 0.408 58 V N 3.941 123.945 119.914 0.151 0.000 2.540 58 V HA 0.377 4.496 4.120 -0.001 0.000 0.302 58 V C -0.770 175.367 176.094 0.071 0.000 1.035 58 V CA -0.774 61.589 62.300 0.105 0.000 0.873 58 V CB 1.597 33.406 31.823 -0.023 0.000 0.992 58 V HN 0.707 nan 8.190 nan 0.000 0.428 59 E N 3.435 123.695 120.200 0.100 0.000 2.292 59 E HA 0.649 4.999 4.350 -0.001 0.000 0.272 59 E C -1.460 175.205 176.600 0.108 0.000 0.881 59 E CA -1.006 55.444 56.400 0.083 0.000 0.754 59 E CB 2.324 32.068 29.700 0.073 0.000 1.201 59 E HN 0.273 nan 8.360 nan 0.000 0.425 60 V N 2.813 122.776 119.914 0.080 0.000 2.521 60 V HA 0.190 4.309 4.120 -0.001 0.000 0.286 60 V C 0.604 176.738 176.094 0.066 0.000 1.034 60 V CA -0.117 62.236 62.300 0.088 0.000 1.045 60 V CB 0.296 32.149 31.823 0.051 0.000 0.974 60 V HN 0.611 nan 8.190 nan 0.000 0.480 61 V N 1.584 121.535 119.914 0.062 0.000 3.145 61 V HA 0.637 4.756 4.120 -0.001 0.000 0.311 61 V C 0.848 176.939 176.094 -0.004 0.000 1.238 61 V CA -0.533 61.781 62.300 0.023 0.000 1.066 61 V CB 1.530 33.361 31.823 0.013 0.000 1.144 61 V HN 0.523 nan 8.190 nan 0.000 0.465 62 D N 1.754 122.142 120.400 -0.019 0.000 2.137 62 D HA -0.062 4.578 4.640 -0.001 0.000 0.193 62 D C 1.960 178.217 176.300 -0.071 0.000 0.993 62 D CA 2.843 56.821 54.000 -0.036 0.000 0.846 62 D CB -0.751 40.030 40.800 -0.031 0.000 0.990 62 D HN 0.933 nan 8.370 nan 0.000 0.448 63 G N -1.929 106.813 108.800 -0.096 0.000 2.708 63 G HA2 0.299 4.259 3.960 -0.001 0.000 0.210 63 G HA3 0.299 4.259 3.960 -0.001 0.000 0.210 63 G C 0.812 175.567 174.900 -0.241 0.000 1.141 63 G CA 1.114 46.114 45.100 -0.168 0.000 0.788 63 G HN 0.632 nan 8.290 nan 0.000 0.531 64 G N -0.498 108.205 108.800 -0.161 0.000 1.969 64 G HA2 0.352 4.312 3.960 -0.001 0.000 0.055 64 G HA3 0.352 4.312 3.960 -0.001 0.000 0.055 64 G C -0.499 174.424 174.900 0.038 0.000 0.734 64 G CA -0.142 44.869 45.100 -0.149 0.000 1.109 64 G HN 0.882 nan 8.290 nan 0.000 0.348 65 F N -0.543 119.333 119.950 -0.124 0.000 2.668 65 F HA 0.895 5.422 4.527 -0.001 0.000 0.309 65 F C -0.669 175.102 175.800 -0.049 0.000 1.117 65 F CA -1.417 56.529 58.000 -0.090 0.000 0.951 65 F CB 1.658 40.587 39.000 -0.119 0.000 1.323 65 F HN 0.421 nan 8.300 nan 0.000 0.451 66 R N 1.718 122.326 120.500 0.179 0.000 2.295 66 R HA 0.725 5.065 4.340 -0.001 0.000 0.324 66 R C -1.852 174.576 176.300 0.213 0.000 0.968 66 R CA -0.798 55.377 56.100 0.124 0.000 0.837 66 R CB 1.955 32.307 30.300 0.087 0.000 1.133 66 R HN 0.709 nan 8.270 nan 0.000 0.450 67 V N 4.906 124.962 119.914 0.237 0.000 2.350 67 V HA 0.172 4.291 4.120 -0.001 0.000 0.285 67 V C 0.049 176.295 176.094 0.254 0.000 1.014 67 V CA -0.838 61.649 62.300 0.312 0.000 0.831 67 V CB 1.184 33.284 31.823 0.461 0.000 1.000 67 V HN 0.984 nan 8.190 nan 0.000 0.433 68 N N 4.285 123.118 118.700 0.221 0.000 2.705 68 N HA -0.240 4.499 4.740 -0.001 0.000 0.255 68 N C 1.229 176.801 175.510 0.104 0.000 1.008 68 N CA 0.575 53.712 53.050 0.146 0.000 0.742 68 N CB -0.747 37.827 38.487 0.145 0.000 0.906 68 N HN 1.345 nan 8.380 nan 0.000 0.541 69 G N -0.845 108.011 108.800 0.092 0.000 2.302 69 G HA2 -0.408 3.552 3.960 -0.001 0.000 0.263 69 G HA3 -0.408 3.552 3.960 -0.001 0.000 0.263 69 G C 0.161 175.094 174.900 0.056 0.000 0.995 69 G CA 0.963 46.101 45.100 0.063 0.000 0.622 69 G HN 0.486 nan 8.290 nan 0.000 0.538 70 K N 1.043 121.487 120.400 0.072 0.000 2.234 70 K HA 0.458 4.778 4.320 -0.001 0.000 0.282 70 K C 0.011 176.634 176.600 0.038 0.000 1.039 70 K CA -0.373 55.945 56.287 0.052 0.000 0.928 70 K CB 1.227 33.765 32.500 0.063 0.000 1.039 70 K HN 0.329 nan 8.250 nan 0.000 0.470 71 E N 2.198 122.395 120.200 -0.005 0.000 2.229 71 E HA 0.151 4.501 4.350 -0.001 0.000 0.283 71 E C -1.220 175.305 176.600 -0.126 0.000 1.030 71 E CA -0.523 55.840 56.400 -0.063 0.000 0.836 71 E CB 0.936 30.603 29.700 -0.054 0.000 1.068 71 E HN 0.161 nan 8.360 nan 0.000 0.401 72 V N 5.848 125.581 119.914 -0.301 0.000 2.384 72 V HA 0.243 4.362 4.120 -0.001 0.000 0.287 72 V C -0.122 175.656 176.094 -0.527 0.000 1.020 72 V CA -0.889 61.149 62.300 -0.437 0.000 0.850 72 V CB 1.457 32.817 31.823 -0.773 0.000 0.987 72 V HN 0.626 nan 8.190 nan 0.000 0.436 73 K N 3.105 123.332 120.400 -0.287 0.000 2.249 73 K HA 0.527 4.846 4.320 -0.001 0.000 0.280 73 K C 0.194 176.572 176.600 -0.370 0.000 1.033 73 K CA -0.100 56.009 56.287 -0.298 0.000 0.946 73 K CB 1.464 33.912 32.500 -0.087 0.000 1.005 73 K HN 0.805 nan 8.250 nan 0.000 0.469 74 S N 1.999 117.341 115.700 -0.597 0.000 2.566 74 S HA 0.752 5.222 4.470 -0.001 0.000 0.298 74 S C -0.769 173.355 174.600 -0.793 0.000 1.083 74 S CA -0.838 57.105 58.200 -0.428 0.000 0.978 74 S CB 0.765 63.839 63.200 -0.210 0.000 1.073 74 S HN 0.408 nan 8.310 nan 0.000 0.491 75 F N 0.062 120.017 119.950 0.008 0.000 2.650 75 F HA 0.727 5.253 4.527 -0.001 0.000 0.320 75 F C 0.791 176.596 175.800 0.008 0.000 1.091 75 F CA -0.990 57.008 58.000 -0.003 0.000 0.962 75 F CB 2.358 41.339 39.000 -0.031 0.000 1.363 75 F HN 0.600 nan 8.300 nan 0.000 0.482 76 S N 0.615 116.427 115.700 0.186 0.000 2.526 76 S HA 0.208 4.678 4.470 -0.001 0.000 0.220 76 S C -1.153 173.493 174.600 0.077 0.000 1.159 76 S CA -0.212 58.049 58.200 0.101 0.000 1.196 76 S CB -0.389 62.844 63.200 0.055 0.000 1.225 76 S HN 0.541 nan 8.310 nan 0.000 0.432 77 E N 2.584 122.830 120.200 0.077 0.000 2.149 77 E HA 0.431 4.780 4.350 -0.001 0.000 0.255 77 E C -1.791 174.816 176.600 0.013 0.000 0.888 77 E CA -2.131 54.278 56.400 0.014 0.000 0.742 77 E CB 1.209 30.877 29.700 -0.052 0.000 1.164 77 E HN 0.139 nan 8.360 nan 0.000 0.422 78 P HA -0.046 nan 4.420 nan 0.000 0.223 78 P C -0.195 177.145 177.300 0.065 0.000 1.151 78 P CA 0.535 63.649 63.100 0.024 0.000 0.787 78 P CB 0.284 31.969 31.700 -0.025 0.000 0.788 79 D N -0.017 120.400 120.400 0.028 0.000 2.396 79 D HA 0.339 4.979 4.640 -0.001 0.000 0.225 79 D C 1.228 177.513 176.300 -0.026 0.000 1.121 79 D CA -0.533 53.494 54.000 0.044 0.000 0.853 79 D CB 1.104 41.902 40.800 -0.004 0.000 1.043 79 D HN -0.113 nan 8.370 nan 0.000 0.500 80 A N 3.193 126.007 122.820 -0.009 0.000 1.908 80 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 80 A C 2.091 179.480 177.584 -0.324 0.000 1.181 80 A CA 1.976 53.828 52.037 -0.308 0.000 0.627 80 A CB -0.805 17.687 19.000 -0.845 0.000 0.818 80 A HN 0.669 nan 8.150 nan 0.000 0.445 81 S N -0.627 114.963 115.700 -0.183 0.000 2.488 81 S HA -0.132 4.338 4.470 -0.001 0.000 0.246 81 S C 1.334 175.822 174.600 -0.188 0.000 0.992 81 S CA 1.644 59.756 58.200 -0.147 0.000 0.963 81 S CB -0.303 62.859 63.200 -0.063 0.000 0.754 81 S HN 0.629 nan 8.310 nan 0.000 0.519 82 K N 0.017 120.277 120.400 -0.234 0.000 2.358 82 K HA 0.380 4.700 4.320 -0.001 0.000 0.200 82 K C -0.294 176.068 176.600 -0.397 0.000 1.030 82 K CA -0.236 55.906 56.287 -0.242 0.000 1.097 82 K CB 0.257 32.660 32.500 -0.162 0.000 0.862 82 K HN 0.366 nan 8.250 nan 0.000 0.534 83 L N 2.725 123.563 121.223 -0.641 0.000 2.417 83 L HA 0.152 4.491 4.340 -0.001 0.000 0.268 83 L C -1.856 174.393 176.870 -1.035 0.000 1.158 83 L CA -1.693 52.475 54.840 -1.119 0.000 0.819 83 L CB 0.395 41.348 42.059 -1.844 0.000 1.112 83 L HN -0.101 nan 8.230 nan 0.000 0.458 84 P HA 0.027 nan 4.420 nan 0.000 0.212 84 P C 0.291 177.536 177.300 -0.092 0.000 1.816 84 P CA -0.002 62.843 63.100 -0.425 0.000 0.944 84 P CB -0.282 31.210 31.700 -0.347 0.000 1.896 85 W N 0.523 121.742 121.300 -0.136 0.000 2.467 85 W HA -0.049 4.611 4.660 -0.001 0.000 0.275 85 W C 2.264 178.753 176.519 -0.051 0.000 1.239 85 W CA -0.070 57.225 57.345 -0.082 0.000 1.266 85 W CB -0.158 29.277 29.460 -0.042 0.000 1.112 85 W HN 0.122 nan 8.180 nan 0.000 0.576 86 K N 1.033 121.538 120.400 0.176 0.000 2.007 86 K HA -0.181 4.138 4.320 -0.001 0.000 0.206 86 K C 1.565 178.211 176.600 0.076 0.000 1.047 86 K CA 2.009 58.356 56.287 0.100 0.000 0.937 86 K CB -0.445 32.088 32.500 0.056 0.000 0.718 86 K HN -0.200 nan 8.250 nan 0.000 0.438 87 D N 0.177 120.612 120.400 0.058 0.000 2.172 87 D HA -0.169 4.470 4.640 -0.001 0.000 0.196 87 D C 1.525 177.871 176.300 0.076 0.000 0.999 87 D CA 1.182 55.212 54.000 0.051 0.000 0.856 87 D CB 0.097 40.915 40.800 0.031 0.000 0.934 87 D HN 0.223 nan 8.370 nan 0.000 0.453 88 L N -0.695 120.599 121.223 0.118 0.000 2.529 88 L HA 0.107 4.447 4.340 -0.001 0.000 0.223 88 L C 0.441 177.356 176.870 0.075 0.000 1.113 88 L CA 0.102 55.017 54.840 0.125 0.000 0.861 88 L CB -0.009 42.176 42.059 0.210 0.000 1.012 88 L HN 0.084 nan 8.230 nan 0.000 0.461 89 N N 1.099 119.840 118.700 0.069 0.000 2.816 89 N HA -0.143 4.597 4.740 -0.001 0.000 0.247 89 N C -0.242 175.260 175.510 -0.012 0.000 1.100 89 N CA 0.240 53.307 53.050 0.029 0.000 0.687 89 N CB -0.602 37.895 38.487 0.016 0.000 1.003 89 N HN 0.073 nan 8.380 nan 0.000 0.554 90 I N 1.228 121.779 120.570 -0.032 0.000 2.587 90 I HA -0.022 4.147 4.170 -0.001 0.000 0.284 90 I C 1.745 177.788 176.117 -0.123 0.000 1.134 90 I CA 0.400 61.606 61.300 -0.157 0.000 1.410 90 I CB 0.453 38.219 38.000 -0.390 0.000 1.392 90 I HN 0.105 nan 8.210 nan 0.000 0.545 91 D N 5.329 125.654 120.400 -0.124 0.000 2.110 91 D HA 0.012 4.652 4.640 -0.001 0.000 0.202 91 D C 0.376 176.605 176.300 -0.119 0.000 0.975 91 D CA 1.417 55.359 54.000 -0.096 0.000 0.839 91 D CB 0.548 41.300 40.800 -0.079 0.000 0.996 91 D HN 0.272 nan 8.370 nan 0.000 0.464 92 V N 1.333 121.148 119.914 -0.165 0.000 2.686 92 V HA 0.271 4.390 4.120 -0.001 0.000 0.306 92 V C -0.153 175.775 176.094 -0.277 0.000 1.065 92 V CA -0.864 61.333 62.300 -0.172 0.000 0.894 92 V CB 2.825 34.579 31.823 -0.116 0.000 1.004 92 V HN -0.235 nan 8.190 nan 0.000 0.424 93 V N 5.393 125.115 119.914 -0.320 0.000 2.383 93 V HA 0.364 4.484 4.120 -0.001 0.000 0.275 93 V C 0.103 176.040 176.094 -0.262 0.000 1.036 93 V CA -0.428 61.608 62.300 -0.440 0.000 0.889 93 V CB 1.584 32.966 31.823 -0.734 0.000 0.985 93 V HN 0.646 nan 8.190 nan 0.000 0.459 94 L N 4.396 125.509 121.223 -0.183 0.000 2.315 94 L HA 0.326 4.666 4.340 -0.001 0.000 0.283 94 L C 0.337 177.178 176.870 -0.049 0.000 1.089 94 L CA -0.153 54.646 54.840 -0.067 0.000 0.833 94 L CB 1.021 43.078 42.059 -0.004 0.000 1.170 94 L HN 0.664 nan 8.230 nan 0.000 0.442 95 E N 3.292 123.491 120.200 -0.001 0.000 2.028 95 E HA 0.176 4.526 4.350 -0.001 0.000 0.266 95 E C -0.415 176.283 176.600 0.162 0.000 0.962 95 E CA -0.366 56.073 56.400 0.065 0.000 0.784 95 E CB 0.513 30.266 29.700 0.088 0.000 1.114 95 E HN 0.545 nan 8.360 nan 0.000 0.414 96 C N 2.879 122.293 119.300 0.190 0.000 3.125 96 C HA 0.118 4.578 4.460 -0.001 0.000 0.284 96 C C 1.875 177.014 174.990 0.248 0.000 1.386 96 C CA 0.373 59.516 59.018 0.209 0.000 1.763 96 C CB -1.192 26.664 27.740 0.193 0.000 2.377 96 C HN 0.822 nan 8.230 nan 0.000 0.620 97 T N -1.919 112.827 114.554 0.320 0.000 2.904 97 T HA 0.175 4.524 4.350 -0.001 0.000 0.267 97 T C 1.855 176.817 174.700 0.438 0.000 1.059 97 T CA 1.765 64.112 62.100 0.411 0.000 1.137 97 T CB -0.278 68.907 68.868 0.530 0.000 0.879 97 T HN 1.006 nan 8.240 nan 0.000 0.467 98 G N 0.342 109.327 108.800 0.309 0.000 2.176 98 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.253 98 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.253 98 G C 0.421 175.287 174.900 -0.056 0.000 0.979 98 G CA 0.224 45.389 45.100 0.109 0.000 0.641 98 G HN 0.568 nan 8.290 nan 0.000 0.530 99 F N -1.030 119.020 119.950 0.167 0.000 2.746 99 F HA 0.477 5.004 4.527 -0.000 0.000 0.320 99 F C 0.953 176.679 175.800 -0.123 0.000 1.097 99 F CA -0.284 57.726 58.000 0.016 0.000 1.195 99 F CB 0.748 39.730 39.000 -0.029 0.000 1.056 99 F HN 0.173 nan 8.300 nan 0.000 0.562 100 Y N -0.433 119.998 120.300 0.218 0.000 2.666 100 Y HA 0.119 4.669 4.550 -0.001 0.000 0.264 100 Y C 1.204 177.185 175.900 0.135 0.000 1.054 100 Y CA -0.624 57.583 58.100 0.177 0.000 1.121 100 Y CB 0.064 38.657 38.460 0.221 0.000 1.190 100 Y HN -0.088 nan 8.280 nan 0.000 0.587 101 T N -2.724 111.941 114.554 0.186 0.000 3.535 101 T HA 0.180 4.530 4.350 -0.001 0.000 0.238 101 T C -0.363 174.399 174.700 0.104 0.000 0.909 101 T CA -0.063 62.116 62.100 0.132 0.000 0.928 101 T CB -0.470 68.440 68.868 0.070 0.000 1.134 101 T HN 0.277 nan 8.240 nan 0.000 0.627 102 D N -0.455 120.022 120.400 0.129 0.000 2.859 102 D HA 0.285 4.924 4.640 -0.001 0.000 0.223 102 D C 0.842 177.213 176.300 0.119 0.000 1.218 102 D CA -0.914 53.145 54.000 0.099 0.000 0.850 102 D CB 1.960 42.804 40.800 0.073 0.000 1.656 102 D HN -0.001 nan 8.370 nan 0.000 0.484 103 K N 1.966 122.423 120.400 0.095 0.000 2.020 103 K HA -0.208 4.111 4.320 -0.001 0.000 0.212 103 K C 0.839 177.503 176.600 0.107 0.000 1.050 103 K CA 1.833 58.178 56.287 0.097 0.000 0.929 103 K CB 0.017 32.562 32.500 0.074 0.000 0.714 103 K HN 0.470 nan 8.250 nan 0.000 0.443 104 D N 0.132 120.587 120.400 0.092 0.000 2.149 104 D HA -0.092 4.548 4.640 -0.001 0.000 0.201 104 D C 1.795 178.164 176.300 0.114 0.000 0.972 104 D CA 0.990 55.043 54.000 0.088 0.000 0.835 104 D CB 0.146 40.984 40.800 0.064 0.000 0.966 104 D HN 0.278 nan 8.370 nan 0.000 0.476 105 K N 0.923 121.403 120.400 0.133 0.000 2.009 105 K HA -0.111 4.209 4.320 -0.001 0.000 0.210 105 K C 2.175 178.974 176.600 0.332 0.000 1.049 105 K CA 1.272 57.678 56.287 0.199 0.000 0.929 105 K CB -0.159 32.428 32.500 0.145 0.000 0.714 105 K HN -0.025 nan 8.250 nan 0.000 0.440 106 A N 1.309 124.318 122.820 0.314 0.000 2.084 106 A HA -0.267 4.052 4.320 -0.001 0.000 0.221 106 A C 2.079 179.797 177.584 0.223 0.000 1.161 106 A CA 1.786 54.004 52.037 0.301 0.000 0.653 106 A CB -0.542 18.610 19.000 0.254 0.000 0.802 106 A HN 0.329 nan 8.150 nan 0.000 0.457 107 Q N 0.092 119.993 119.800 0.168 0.000 2.297 107 Q HA -0.045 4.294 4.340 -0.001 0.000 0.208 107 Q C 1.843 177.909 176.000 0.110 0.000 0.981 107 Q CA 1.771 57.651 55.803 0.128 0.000 0.876 107 Q CB -0.665 28.132 28.738 0.099 0.000 0.921 107 Q HN 0.585 nan 8.270 nan 0.000 0.446 108 A N -0.162 122.712 122.820 0.090 0.000 1.978 108 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 108 A C 1.789 179.362 177.584 -0.018 0.000 1.170 108 A CA 1.655 53.702 52.037 0.016 0.000 0.636 108 A CB -0.912 18.098 19.000 0.016 0.000 0.810 108 A HN 0.581 nan 8.150 nan 0.000 0.448 109 H N -0.284 118.841 119.070 0.093 0.000 2.387 109 H HA -0.082 4.473 4.556 -0.001 0.000 0.299 109 H C 2.070 177.522 175.328 0.207 0.000 1.090 109 H CA 1.628 57.797 56.048 0.202 0.000 1.332 109 H CB -0.150 29.721 29.762 0.181 0.000 1.386 109 H HN 0.402 nan 8.280 nan 0.000 0.516 110 I N 0.862 121.574 120.570 0.237 0.000 2.315 110 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 110 I C 2.009 178.195 176.117 0.115 0.000 1.117 110 I CA 0.938 62.330 61.300 0.154 0.000 1.404 110 I CB -0.952 37.114 38.000 0.109 0.000 1.071 110 I HN 0.225 nan 8.210 nan 0.000 0.419 111 E N 1.080 121.332 120.200 0.087 0.000 2.204 111 E HA -0.078 4.271 4.350 -0.001 0.000 0.194 111 E C 2.219 178.839 176.600 0.034 0.000 0.989 111 E CA 1.048 57.476 56.400 0.047 0.000 0.824 111 E CB -0.053 29.661 29.700 0.025 0.000 0.756 111 E HN 0.466 nan 8.360 nan 0.000 0.477 112 A N -0.012 122.838 122.820 0.049 0.000 2.168 112 A HA 0.152 4.471 4.320 -0.001 0.000 0.215 112 A C 1.770 179.414 177.584 0.100 0.000 1.152 112 A CA 1.115 53.148 52.037 -0.006 0.000 0.716 112 A CB -0.126 18.784 19.000 -0.149 0.000 0.794 112 A HN 0.362 nan 8.150 nan 0.000 0.465 113 G N -2.773 106.127 108.800 0.166 0.000 2.205 113 G HA2 0.211 4.170 3.960 -0.001 0.000 0.180 113 G HA3 0.211 4.170 3.960 -0.001 0.000 0.180 113 G C 0.364 175.370 174.900 0.177 0.000 1.004 113 G CA 0.095 45.290 45.100 0.158 0.000 0.670 113 G HN 1.395 nan 8.290 nan 0.000 0.496 114 A N -0.003 122.952 122.820 0.224 0.000 2.332 114 A HA 0.768 5.088 4.320 -0.001 0.000 0.258 114 A C 1.187 178.799 177.584 0.046 0.000 1.087 114 A CA 0.945 53.026 52.037 0.073 0.000 0.802 114 A CB 0.524 19.502 19.000 -0.038 0.000 1.042 114 A HN 0.284 nan 8.150 nan 0.000 0.489 115 K N -0.089 120.308 120.400 -0.004 0.000 2.166 115 K HA 0.083 4.402 4.320 -0.001 0.000 0.201 115 K C 0.214 176.815 176.600 0.002 0.000 1.052 115 K CA 1.081 57.369 56.287 0.002 0.000 0.969 115 K CB 0.096 32.588 32.500 -0.013 0.000 0.761 115 K HN 0.627 nan 8.250 nan 0.000 0.459 116 K N 0.033 120.419 120.400 -0.023 0.000 2.509 116 K HA 0.492 4.811 4.320 -0.001 0.000 0.266 116 K C -1.549 175.027 176.600 -0.040 0.000 0.987 116 K CA -0.873 55.405 56.287 -0.015 0.000 0.868 116 K CB 3.023 35.511 32.500 -0.020 0.000 1.421 116 K HN -0.308 nan 8.250 nan 0.000 0.444 117 V N 2.169 122.075 119.914 -0.014 0.000 2.612 117 V HA 0.304 4.423 4.120 -0.001 0.000 0.301 117 V C -1.481 174.616 176.094 0.005 0.000 1.059 117 V CA -0.864 61.417 62.300 -0.032 0.000 0.886 117 V CB 1.647 33.491 31.823 0.035 0.000 1.007 117 V HN 0.538 nan 8.190 nan 0.000 0.426 118 L N 6.689 127.906 121.223 -0.011 0.000 2.298 118 L HA 0.671 5.011 4.340 -0.001 0.000 0.284 118 L C -0.457 176.447 176.870 0.057 0.000 1.013 118 L CA 0.114 54.973 54.840 0.031 0.000 0.824 118 L CB 1.047 43.118 42.059 0.020 0.000 1.221 118 L HN 0.556 nan 8.230 nan 0.000 0.418 119 I N 3.767 124.397 120.570 0.099 0.000 2.428 119 I HA 0.216 4.386 4.170 -0.001 0.000 0.289 119 I C 0.930 177.156 176.117 0.181 0.000 1.019 119 I CA -0.178 61.205 61.300 0.137 0.000 1.351 119 I CB 1.569 39.657 38.000 0.148 0.000 1.412 119 I HN 0.808 nan 8.210 nan 0.000 0.513 120 S N 4.735 120.562 115.700 0.211 0.000 2.767 120 S HA 0.629 5.098 4.470 -0.001 0.000 0.253 120 S C 0.051 174.803 174.600 0.253 0.000 1.082 120 S CA -0.289 58.106 58.200 0.325 0.000 1.148 120 S CB -0.283 63.103 63.200 0.310 0.000 0.808 120 S HN 0.768 nan 8.310 nan 0.000 0.466 121 A N 0.821 123.760 122.820 0.199 0.000 2.586 121 A HA 0.762 5.081 4.320 -0.001 0.000 0.291 121 A C -3.285 174.360 177.584 0.102 0.000 1.062 121 A CA -1.597 50.490 52.037 0.083 0.000 0.666 121 A CB 0.135 19.164 19.000 0.047 0.000 1.281 121 A HN 0.277 nan 8.150 nan 0.000 0.421 122 P HA 0.400 nan 4.420 nan 0.000 0.269 122 P C -0.443 176.895 177.300 0.063 0.000 1.211 122 P CA 0.548 63.686 63.100 0.063 0.000 0.781 122 P CB 0.656 32.378 31.700 0.036 0.000 0.877 123 A N 0.590 123.448 122.820 0.064 0.000 2.488 123 A HA 0.586 4.906 4.320 -0.001 0.000 0.295 123 A C -0.120 177.498 177.584 0.057 0.000 1.045 123 A CA -0.470 51.608 52.037 0.068 0.000 0.703 123 A CB 0.594 19.649 19.000 0.092 0.000 1.271 123 A HN 0.542 nan 8.150 nan 0.000 0.400 124 T N 0.063 114.647 114.554 0.050 0.000 2.828 124 T HA 0.727 5.077 4.350 -0.001 0.000 0.290 124 T C 0.785 175.513 174.700 0.047 0.000 1.019 124 T CA 0.540 62.664 62.100 0.040 0.000 1.031 124 T CB 1.156 70.043 68.868 0.031 0.000 1.001 124 T HN 2.703 nan 8.240 nan 0.000 0.531 125 G N 0.824 109.648 108.800 0.039 0.000 2.592 125 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.684 125 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.684 125 G C -0.771 174.153 174.900 0.040 0.000 1.291 125 G CA -0.334 44.791 45.100 0.041 0.000 0.891 125 G HN 0.974 nan 8.290 nan 0.000 0.544 126 D N 0.662 121.085 120.400 0.039 0.000 2.545 126 D HA 0.467 5.106 4.640 -0.001 0.000 0.227 126 D C 0.416 176.741 176.300 0.041 0.000 1.150 126 D CA 0.325 54.346 54.000 0.036 0.000 1.046 126 D CB -0.734 40.085 40.800 0.032 0.000 1.098 126 D HN 0.914 nan 8.370 nan 0.000 0.502 127 L N -0.768 120.481 121.223 0.043 0.000 2.502 127 L HA 0.642 4.981 4.340 -0.001 0.000 0.253 127 L C -0.558 176.340 176.870 0.047 0.000 1.070 127 L CA -1.209 53.660 54.840 0.049 0.000 0.871 127 L CB 0.780 42.875 42.059 0.060 0.000 1.487 127 L HN -0.283 nan 8.230 nan 0.000 0.408 128 K N -0.246 120.184 120.400 0.051 0.000 2.172 128 K HA 0.684 5.004 4.320 -0.001 0.000 0.276 128 K C -0.815 175.820 176.600 0.059 0.000 1.013 128 K CA -0.458 55.859 56.287 0.049 0.000 0.913 128 K CB 1.321 33.851 32.500 0.050 0.000 1.055 128 K HN 0.685 nan 8.250 nan 0.000 0.461 129 T N 3.802 118.387 114.554 0.052 0.000 2.770 129 T HA 0.370 4.719 4.350 -0.001 0.000 0.297 129 T C -0.377 174.357 174.700 0.058 0.000 0.997 129 T CA -0.611 61.526 62.100 0.061 0.000 0.949 129 T CB 0.251 69.151 68.868 0.053 0.000 0.941 129 T HN 0.241 nan 8.240 nan 0.000 0.457 130 I N 4.051 124.667 120.570 0.076 0.000 2.406 130 I HA 0.399 4.569 4.170 -0.001 0.000 0.290 130 I C -0.149 176.020 176.117 0.086 0.000 0.999 130 I CA -1.051 60.294 61.300 0.075 0.000 1.124 130 I CB 1.619 39.681 38.000 0.104 0.000 1.289 130 I HN 0.283 nan 8.210 nan 0.000 0.441 131 V N 7.023 126.976 119.914 0.065 0.000 2.347 131 V HA 0.277 4.397 4.120 -0.001 0.000 0.280 131 V C -0.048 176.105 176.094 0.098 0.000 1.021 131 V CA -0.764 61.583 62.300 0.077 0.000 0.847 131 V CB 1.424 33.269 31.823 0.037 0.000 0.990 131 V HN 0.483 nan 8.190 nan 0.000 0.444 132 F N 6.079 126.027 119.950 -0.003 0.000 2.578 132 F HA 0.185 4.711 4.527 -0.001 0.000 0.376 132 F C 1.425 177.267 175.800 0.070 0.000 1.085 132 F CA 0.808 58.795 58.000 -0.022 0.000 1.260 132 F CB 0.196 39.099 39.000 -0.161 0.000 1.095 132 F HN 0.736 nan 8.300 nan 0.000 0.573 133 N N 2.197 120.795 118.700 -0.170 0.000 2.936 133 N HA -0.215 4.524 4.740 -0.001 0.000 0.236 133 N C 0.728 176.203 175.510 -0.059 0.000 0.930 133 N CA 1.564 54.594 53.050 -0.033 0.000 0.966 133 N CB -1.116 37.436 38.487 0.108 0.000 1.090 133 N HN 0.707 nan 8.380 nan 0.000 0.592 134 T N -0.613 113.894 114.554 -0.077 0.000 3.085 134 T HA 0.092 4.441 4.350 -0.001 0.000 0.241 134 T C 1.055 175.654 174.700 -0.169 0.000 0.988 134 T CA 0.950 62.979 62.100 -0.119 0.000 1.117 134 T CB 0.203 69.013 68.868 -0.097 0.000 0.978 134 T HN 0.447 nan 8.240 nan 0.000 0.454 135 N N 1.154 119.754 118.700 -0.167 0.000 2.390 135 N HA 0.048 4.787 4.740 -0.001 0.000 0.259 135 N C 0.425 175.797 175.510 -0.230 0.000 1.395 135 N CA -0.130 52.801 53.050 -0.199 0.000 0.852 135 N CB -0.868 37.555 38.487 -0.106 0.000 1.371 135 N HN 0.554 nan 8.380 nan 0.000 0.491 136 H N -1.176 117.691 119.070 -0.338 0.000 2.547 136 H HA 0.177 4.733 4.556 -0.001 0.000 0.272 136 H C 1.178 176.294 175.328 -0.353 0.000 0.989 136 H CA 0.815 56.630 56.048 -0.389 0.000 1.214 136 H CB 0.083 29.400 29.762 -0.742 0.000 1.389 136 H HN 0.219 nan 8.280 nan 0.000 0.577 137 Q N 0.267 119.647 119.800 -0.699 0.000 2.515 137 Q HA -0.053 4.287 4.340 -0.001 0.000 0.212 137 Q C 1.233 177.167 176.000 -0.109 0.000 0.970 137 Q CA 0.592 56.183 55.803 -0.354 0.000 0.941 137 Q CB 0.170 28.677 28.738 -0.386 0.000 0.998 137 Q HN 0.684 nan 8.270 nan 0.000 0.518 138 E N -0.187 119.960 120.200 -0.089 0.000 2.358 138 E HA -0.005 4.345 4.350 -0.001 0.000 0.195 138 E C -0.313 176.310 176.600 0.039 0.000 1.010 138 E CA 0.000 56.386 56.400 -0.023 0.000 0.856 138 E CB 0.334 30.017 29.700 -0.029 0.000 0.795 138 E HN 0.276 nan 8.360 nan 0.000 0.504 139 L N 1.874 123.156 121.223 0.098 0.000 2.410 139 L HA 0.023 4.363 4.340 -0.001 0.000 0.273 139 L C 0.543 177.504 176.870 0.153 0.000 1.144 139 L CA -0.230 54.706 54.840 0.160 0.000 0.863 139 L CB 0.577 42.806 42.059 0.284 0.000 1.140 139 L HN 0.116 nan 8.230 nan 0.000 0.463 140 D N 0.154 120.606 120.400 0.088 0.000 2.398 140 D HA 0.125 4.764 4.640 -0.001 0.000 0.210 140 D C 1.242 177.556 176.300 0.025 0.000 1.094 140 D CA 0.391 54.423 54.000 0.054 0.000 0.839 140 D CB 0.701 41.522 40.800 0.034 0.000 0.963 140 D HN 0.671 nan 8.370 nan 0.000 0.506 141 G N 0.436 109.256 108.800 0.033 0.000 2.179 141 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.260 141 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.260 141 G C 1.192 176.097 174.900 0.007 0.000 0.977 141 G CA 0.832 45.935 45.100 0.005 0.000 0.641 141 G HN 0.739 nan 8.290 nan 0.000 0.533 142 S N -0.565 115.145 115.700 0.017 0.000 2.528 142 S HA 0.305 4.775 4.470 -0.001 0.000 0.219 142 S C 0.709 175.324 174.600 0.024 0.000 0.985 142 S CA 0.890 59.100 58.200 0.016 0.000 0.914 142 S CB 0.346 63.556 63.200 0.016 0.000 0.776 142 S HN 0.513 nan 8.310 nan 0.000 0.526 143 E N 2.084 122.304 120.200 0.033 0.000 2.413 143 E HA 0.249 4.598 4.350 -0.001 0.000 0.263 143 E C 1.266 177.888 176.600 0.037 0.000 1.015 143 E CA 0.668 57.092 56.400 0.040 0.000 0.916 143 E CB 0.855 30.586 29.700 0.053 0.000 0.947 143 E HN 0.497 nan 8.360 nan 0.000 0.440 144 T N -1.848 112.731 114.554 0.041 0.000 3.018 144 T HA 0.199 4.548 4.350 -0.001 0.000 0.246 144 T C 0.485 175.215 174.700 0.050 0.000 1.026 144 T CA -0.191 61.934 62.100 0.041 0.000 1.081 144 T CB 0.349 69.242 68.868 0.043 0.000 0.970 144 T HN 0.144 nan 8.240 nan 0.000 0.475 145 V N 1.722 121.671 119.914 0.059 0.000 2.604 145 V HA 0.788 4.907 4.120 -0.001 0.000 0.305 145 V C -0.833 175.303 176.094 0.070 0.000 1.043 145 V CA -0.824 61.518 62.300 0.071 0.000 0.888 145 V CB 1.962 33.837 31.823 0.087 0.000 0.995 145 V HN 0.270 nan 8.190 nan 0.000 0.429 146 V N 2.309 122.268 119.914 0.075 0.000 3.087 146 V HA 0.644 4.764 4.120 -0.001 0.000 0.306 146 V C -0.395 175.753 176.094 0.090 0.000 1.187 146 V CA -0.480 61.867 62.300 0.079 0.000 0.999 146 V CB 2.577 34.448 31.823 0.081 0.000 1.049 146 V HN 0.902 nan 8.190 nan 0.000 0.431 147 S N 1.363 117.121 115.700 0.096 0.000 2.501 147 S HA 0.630 5.100 4.470 -0.001 0.000 0.301 147 S C 0.830 175.506 174.600 0.127 0.000 1.096 147 S CA 0.218 58.487 58.200 0.115 0.000 1.063 147 S CB 1.644 64.908 63.200 0.107 0.000 1.042 147 S HN 1.190 nan 8.310 nan 0.000 0.494 148 G N 2.153 111.053 108.800 0.167 0.000 3.233 148 G HA2 0.510 4.469 3.960 -0.001 0.000 0.227 148 G HA3 0.510 4.469 3.960 -0.001 0.000 0.227 148 G C 0.846 175.898 174.900 0.254 0.000 1.175 148 G CA 0.430 45.627 45.100 0.161 0.000 0.781 148 G HN 1.600 nan 8.290 nan 0.000 0.542 149 A N -0.331 122.625 122.820 0.226 0.000 5.823 149 A HA 0.053 4.372 4.320 -0.001 0.000 0.273 149 A C 0.875 178.625 177.584 0.277 0.000 2.094 149 A CA 1.143 53.304 52.037 0.207 0.000 0.713 149 A CB -1.637 17.459 19.000 0.160 0.000 1.132 149 A HN 2.065 nan 8.150 nan 0.000 0.363 150 S N -1.572 114.249 115.700 0.202 0.000 2.671 150 S HA 0.689 5.158 4.470 -0.001 0.000 0.299 150 S C 1.350 176.005 174.600 0.092 0.000 1.116 150 S CA 0.424 58.623 58.200 -0.003 0.000 0.912 150 S CB 1.218 64.408 63.200 -0.018 0.000 1.130 150 S HN 2.441 nan 8.310 nan 0.000 0.501 151 G N 1.055 109.807 108.800 -0.081 0.000 2.529 151 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.219 151 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.219 151 G C 1.136 176.044 174.900 0.013 0.000 1.177 151 G CA 1.827 47.067 45.100 0.234 0.000 0.773 151 G HN 0.782 nan 8.290 nan 0.000 0.573 152 T N 0.737 115.297 114.554 0.011 0.000 2.777 152 T HA -0.085 4.264 4.350 -0.001 0.000 0.266 152 T C 2.652 177.234 174.700 -0.196 0.000 1.040 152 T CA 1.768 63.745 62.100 -0.206 0.000 1.141 152 T CB -0.590 68.326 68.868 0.080 0.000 0.868 152 T HN 0.323 nan 8.240 nan 0.000 0.444 153 T N 2.697 117.219 114.554 -0.054 0.000 2.684 153 T HA -0.129 4.220 4.350 -0.001 0.000 0.267 153 T C 1.974 176.650 174.700 -0.040 0.000 1.036 153 T CA 1.010 63.093 62.100 -0.028 0.000 1.148 153 T CB -0.430 68.457 68.868 0.031 0.000 0.863 153 T HN 0.393 nan 8.240 nan 0.000 0.436 154 N N 1.215 119.921 118.700 0.010 0.000 2.205 154 N HA -0.110 4.629 4.740 -0.001 0.000 0.186 154 N C 2.207 177.681 175.510 -0.059 0.000 1.015 154 N CA 1.598 54.662 53.050 0.023 0.000 0.862 154 N CB -0.208 38.359 38.487 0.132 0.000 0.986 154 N HN 0.546 nan 8.380 nan 0.000 0.429 155 S N 0.416 115.967 115.700 -0.248 0.000 2.428 155 S HA -0.055 4.415 4.470 -0.001 0.000 0.230 155 S C 1.898 176.415 174.600 -0.138 0.000 1.014 155 S CA 0.383 58.412 58.200 -0.285 0.000 0.957 155 S CB -0.139 62.533 63.200 -0.880 0.000 0.784 155 S HN 0.206 nan 8.310 nan 0.000 0.499 156 L N 1.447 122.584 121.223 -0.144 0.000 2.221 156 L HA 0.516 4.856 4.340 -0.001 0.000 0.202 156 L C 2.605 179.414 176.870 -0.102 0.000 1.074 156 L CA 1.277 56.062 54.840 -0.091 0.000 0.795 156 L CB -1.148 40.866 42.059 -0.075 0.000 0.960 156 L HN 0.254 nan 8.230 nan 0.000 0.458 157 A N 1.236 123.991 122.820 -0.109 0.000 1.892 157 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 157 A C -0.157 177.303 177.584 -0.207 0.000 1.188 157 A CA 2.187 54.153 52.037 -0.119 0.000 0.631 157 A CB -2.210 16.738 19.000 -0.086 0.000 0.822 157 A HN 0.520 nan 8.150 nan 0.000 0.447 158 P HA -0.013 nan 4.420 nan 0.000 0.225 158 P C 1.531 178.415 177.300 -0.694 0.000 1.156 158 P CA 1.061 63.796 63.100 -0.608 0.000 0.787 158 P CB -0.114 30.990 31.700 -0.993 0.000 0.802 159 V N 1.325 120.952 119.914 -0.478 0.000 2.270 159 V HA -0.200 3.919 4.120 -0.001 0.000 0.245 159 V C 2.875 178.929 176.094 -0.066 0.000 1.043 159 V CA 2.366 64.588 62.300 -0.129 0.000 1.014 159 V CB -1.743 30.150 31.823 0.116 0.000 0.645 159 V HN 0.093 nan 8.190 nan 0.000 0.447 160 A N -0.213 122.564 122.820 -0.071 0.000 1.933 160 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 160 A C 2.321 179.881 177.584 -0.040 0.000 1.175 160 A CA 2.155 54.172 52.037 -0.034 0.000 0.628 160 A CB -0.474 18.504 19.000 -0.036 0.000 0.814 160 A HN 0.548 nan 8.150 nan 0.000 0.444 161 K N -0.308 120.039 120.400 -0.089 0.000 2.057 161 K HA -0.084 4.235 4.320 -0.001 0.000 0.207 161 K C 1.788 178.355 176.600 -0.055 0.000 1.049 161 K CA 1.572 57.810 56.287 -0.082 0.000 0.931 161 K CB -0.269 32.160 32.500 -0.119 0.000 0.714 161 K HN 0.202 nan 8.250 nan 0.000 0.440 162 V N 1.787 121.665 119.914 -0.059 0.000 2.261 162 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 162 V C 2.354 178.501 176.094 0.089 0.000 1.047 162 V CA 1.772 64.071 62.300 -0.002 0.000 1.015 162 V CB -0.423 31.413 31.823 0.021 0.000 0.642 162 V HN 0.335 nan 8.190 nan 0.000 0.446 163 L N 0.204 121.505 121.223 0.130 0.000 1.990 163 L HA -0.278 4.062 4.340 -0.001 0.000 0.213 163 L C 2.463 179.455 176.870 0.204 0.000 1.072 163 L CA 2.434 57.415 54.840 0.235 0.000 0.755 163 L CB -0.811 41.318 42.059 0.117 0.000 0.889 163 L HN 0.447 nan 8.230 nan 0.000 0.432 164 N N -0.186 118.565 118.700 0.085 0.000 2.084 164 N HA -0.197 4.542 4.740 -0.001 0.000 0.190 164 N C 1.478 176.998 175.510 0.017 0.000 1.030 164 N CA 1.550 54.630 53.050 0.050 0.000 0.849 164 N CB -0.033 38.462 38.487 0.014 0.000 1.012 164 N HN 0.194 nan 8.380 nan 0.000 0.423 165 D N -0.167 120.222 120.400 -0.017 0.000 2.144 165 D HA -0.107 4.533 4.640 -0.001 0.000 0.199 165 D C 0.827 177.050 176.300 -0.128 0.000 0.984 165 D CA 1.054 55.016 54.000 -0.064 0.000 0.834 165 D CB -0.210 40.545 40.800 -0.074 0.000 0.955 165 D HN 0.395 nan 8.370 nan 0.000 0.465 166 D N -1.682 118.596 120.400 -0.204 0.000 2.355 166 D HA 0.071 4.710 4.640 -0.001 0.000 0.206 166 D C 1.061 176.929 176.300 -0.721 0.000 1.010 166 D CA 0.305 53.977 54.000 -0.545 0.000 0.875 166 D CB 0.193 40.490 40.800 -0.838 0.000 0.966 166 D HN 0.241 nan 8.370 nan 0.000 0.512 167 F N -0.297 119.643 119.950 -0.017 0.000 2.834 167 F HA 0.348 4.875 4.527 0.000 0.000 0.332 167 F C 0.922 176.716 175.800 -0.010 0.000 1.056 167 F CA 0.028 58.021 58.000 -0.010 0.000 1.178 167 F CB 0.772 39.769 39.000 -0.005 0.000 1.037 167 F HN -0.132 nan 8.300 nan 0.000 0.580 168 G N 2.563 111.446 108.800 0.138 0.000 3.450 168 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.668 168 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.668 168 G C -1.039 173.912 174.900 0.085 0.000 0.941 168 G CA -0.783 44.365 45.100 0.080 0.000 0.766 168 G HN 0.198 nan 8.290 nan 0.000 0.451 169 L N 4.164 125.422 121.223 0.058 0.000 2.313 169 L HA 0.580 4.919 4.340 -0.001 0.000 0.282 169 L C 1.286 178.171 176.870 0.026 0.000 1.092 169 L CA 0.098 54.963 54.840 0.042 0.000 0.831 169 L CB 1.472 43.549 42.059 0.030 0.000 1.159 169 L HN 0.447 nan 8.230 nan 0.000 0.442 170 V N 3.965 123.892 119.914 0.022 0.000 2.300 170 V HA 0.109 4.228 4.120 -0.001 0.000 0.241 170 V C 0.560 176.659 176.094 0.008 0.000 1.034 170 V CA 1.343 63.651 62.300 0.014 0.000 1.021 170 V CB -0.516 31.314 31.823 0.012 0.000 0.662 170 V HN 0.950 nan 8.190 nan 0.000 0.458 171 E N -1.358 118.846 120.200 0.006 0.000 2.409 171 E HA 0.575 4.924 4.350 -0.001 0.000 0.280 171 E C -0.730 175.871 176.600 0.001 0.000 1.079 171 E CA -0.438 55.964 56.400 0.003 0.000 0.840 171 E CB 1.696 31.397 29.700 0.001 0.000 1.309 171 E HN 0.247 nan 8.360 nan 0.000 0.447 172 G N 0.588 109.388 108.800 -0.001 0.000 2.673 172 G HA2 0.548 4.508 3.960 -0.001 0.000 0.292 172 G HA3 0.548 4.508 3.960 -0.001 0.000 0.292 172 G C -1.607 173.291 174.900 -0.003 0.000 1.450 172 G CA -0.890 44.209 45.100 -0.002 0.000 0.837 172 G HN 0.360 nan 8.290 nan 0.000 0.505 173 L N 0.891 122.111 121.223 -0.005 0.000 2.342 173 L HA 0.733 5.072 4.340 -0.001 0.000 0.271 173 L C -0.061 176.806 176.870 -0.005 0.000 1.008 173 L CA -0.863 53.974 54.840 -0.005 0.000 0.818 173 L CB 2.427 44.483 42.059 -0.006 0.000 1.296 173 L HN 0.517 nan 8.230 nan 0.000 0.427 174 M N 1.430 121.028 119.600 -0.002 0.000 2.393 174 M HA 0.502 4.981 4.480 -0.001 0.000 0.316 174 M C -1.391 174.912 176.300 0.004 0.000 1.087 174 M CA -0.153 55.147 55.300 0.000 0.000 0.937 174 M CB 2.171 34.774 32.600 0.005 0.000 1.668 174 M HN 0.500 nan 8.290 nan 0.000 0.438 175 T N 2.344 116.900 114.554 0.003 0.000 2.809 175 T HA 0.274 4.623 4.350 -0.001 0.000 0.284 175 T C -0.631 174.088 174.700 0.032 0.000 0.992 175 T CA -0.340 61.768 62.100 0.014 0.000 0.957 175 T CB 1.347 70.216 68.868 0.001 0.000 0.942 175 T HN 0.696 nan 8.240 nan 0.000 0.439 176 T N 4.061 118.661 114.554 0.077 0.000 2.729 176 T HA 0.452 4.802 4.350 -0.001 0.000 0.296 176 T C 0.055 174.829 174.700 0.124 0.000 0.928 176 T CA -0.586 61.598 62.100 0.140 0.000 1.045 176 T CB -0.492 68.552 68.868 0.292 0.000 0.902 176 T HN 0.351 nan 8.240 nan 0.000 0.500 177 I N 7.003 127.610 120.570 0.061 0.000 2.347 177 I HA 0.281 4.450 4.170 -0.001 0.000 0.294 177 I C 0.523 176.673 176.117 0.056 0.000 1.090 177 I CA -0.154 61.174 61.300 0.047 0.000 1.314 177 I CB 0.198 38.192 38.000 -0.009 0.000 1.423 177 I HN 0.557 nan 8.210 nan 0.000 0.503 178 H N 6.060 125.122 119.070 -0.014 0.000 2.589 178 H HA 0.629 5.184 4.556 -0.001 0.000 0.351 178 H C -0.502 174.802 175.328 -0.040 0.000 1.074 178 H CA -0.974 55.048 56.048 -0.044 0.000 1.203 178 H CB 1.901 31.667 29.762 0.008 0.000 1.558 178 H HN 0.666 nan 8.280 nan 0.000 0.522 179 A N 4.384 127.208 122.820 0.006 0.000 2.586 179 A HA 0.034 4.353 4.320 -0.001 0.000 0.231 179 A C -0.308 177.382 177.584 0.176 0.000 1.055 179 A CA 0.167 52.204 52.037 0.000 0.000 0.756 179 A CB -0.668 18.216 19.000 -0.192 0.000 0.988 179 A HN 0.648 nan 8.150 nan 0.000 0.509 180 Y N 1.089 121.456 120.300 0.112 0.000 2.480 180 Y HA 0.472 5.021 4.550 -0.001 0.000 0.338 180 Y C 0.772 176.722 175.900 0.084 0.000 1.220 180 Y CA -0.284 57.863 58.100 0.078 0.000 1.430 180 Y CB -0.111 38.377 38.460 0.046 0.000 1.311 180 Y HN 0.770 nan 8.280 nan 0.000 0.575 181 T N -1.066 113.637 114.554 0.248 0.000 2.841 181 T HA 0.531 4.880 4.350 -0.001 0.000 0.276 181 T C 1.168 175.988 174.700 0.200 0.000 1.003 181 T CA -0.569 61.633 62.100 0.170 0.000 0.995 181 T CB 1.149 70.078 68.868 0.102 0.000 1.260 181 T HN 0.860 nan 8.240 nan 0.000 0.581 182 G N 0.245 109.132 108.800 0.145 0.000 2.559 182 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.216 182 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.216 182 G C 0.856 175.831 174.900 0.124 0.000 1.126 182 G CA 0.719 45.900 45.100 0.135 0.000 0.778 182 G HN 0.923 nan 8.290 nan 0.000 0.543 183 D N -0.340 120.135 120.400 0.125 0.000 2.342 183 D HA 0.045 4.684 4.640 -0.001 0.000 0.221 183 D C 0.640 177.076 176.300 0.227 0.000 1.101 183 D CA -0.047 54.046 54.000 0.153 0.000 0.837 183 D CB 0.137 41.024 40.800 0.145 0.000 0.938 183 D HN 0.294 nan 8.370 nan 0.000 0.508 184 Q N 0.109 120.005 119.800 0.160 0.000 2.204 184 Q HA 0.346 4.685 4.340 -0.001 0.000 0.254 184 Q C -0.434 175.628 176.000 0.103 0.000 0.981 184 Q CA -0.836 55.047 55.803 0.134 0.000 0.897 184 Q CB 1.296 30.085 28.738 0.085 0.000 1.273 184 Q HN -0.040 nan 8.270 nan 0.000 0.464 185 N N -0.050 118.698 118.700 0.079 0.000 2.487 185 N HA 0.173 4.912 4.740 -0.001 0.000 0.292 185 N C 0.317 175.815 175.510 -0.021 0.000 1.108 185 N CA -0.051 53.024 53.050 0.042 0.000 0.956 185 N CB 1.488 40.009 38.487 0.057 0.000 1.176 185 N HN 0.513 nan 8.380 nan 0.000 0.484 186 T N 0.036 114.574 114.554 -0.026 0.000 2.777 186 T HA -0.046 4.304 4.350 -0.001 0.000 0.266 186 T C 0.533 175.198 174.700 -0.058 0.000 1.040 186 T CA 1.202 63.265 62.100 -0.060 0.000 1.141 186 T CB 0.090 68.938 68.868 -0.032 0.000 0.868 186 T HN 0.383 nan 8.240 nan 0.000 0.444 187 Q N 1.182 120.965 119.800 -0.030 0.000 2.387 187 Q HA 0.311 4.651 4.340 -0.001 0.000 0.273 187 Q C -1.242 174.752 176.000 -0.010 0.000 1.089 187 Q CA -0.712 55.077 55.803 -0.023 0.000 0.824 187 Q CB 1.350 30.079 28.738 -0.015 0.000 1.367 187 Q HN 0.233 nan 8.270 nan 0.000 0.443 188 D N 1.385 121.779 120.400 -0.010 0.000 2.520 188 D HA 0.297 4.936 4.640 -0.001 0.000 0.243 188 D C -0.497 175.809 176.300 0.008 0.000 1.160 188 D CA 0.745 54.745 54.000 0.000 0.000 0.877 188 D CB 0.394 41.192 40.800 -0.003 0.000 1.150 188 D HN 0.573 nan 8.370 nan 0.000 0.494 189 A N 3.459 126.292 122.820 0.021 0.000 2.586 189 A HA 0.566 4.885 4.320 -0.001 0.000 0.291 189 A C -2.821 174.789 177.584 0.042 0.000 1.062 189 A CA -1.322 50.730 52.037 0.024 0.000 0.666 189 A CB 0.876 19.887 19.000 0.018 0.000 1.281 189 A HN 0.246 nan 8.150 nan 0.000 0.421 190 P HA 0.089 nan 4.420 nan 0.000 0.264 190 P C -0.834 176.509 177.300 0.071 0.000 1.179 190 P CA 0.640 63.769 63.100 0.049 0.000 0.763 190 P CB 0.126 31.841 31.700 0.024 0.000 0.806 191 H N 2.927 121.999 119.070 0.004 0.000 2.492 191 H HA 0.251 4.807 4.556 -0.000 0.000 0.345 191 H C 1.013 176.346 175.328 0.009 0.000 1.136 191 H CA -0.672 55.380 56.048 0.006 0.000 1.202 191 H CB 1.344 31.106 29.762 0.000 0.000 1.524 191 H HN 0.348 nan 8.280 nan 0.000 0.506 192 R N 2.717 123.001 120.500 -0.360 0.000 2.115 192 R HA -0.037 4.303 4.340 -0.001 0.000 0.230 192 R C 1.118 177.426 176.300 0.014 0.000 1.111 192 R CA 0.919 56.941 56.100 -0.129 0.000 0.976 192 R CB 0.237 30.453 30.300 -0.140 0.000 0.870 192 R HN 0.511 nan 8.270 nan 0.000 0.445 193 K N -0.640 119.853 120.400 0.156 0.000 2.505 193 K HA 0.039 4.359 4.320 -0.001 0.000 0.192 193 K C 0.529 177.227 176.600 0.164 0.000 1.025 193 K CA 0.565 56.964 56.287 0.186 0.000 1.086 193 K CB 0.469 33.098 32.500 0.216 0.000 0.840 193 K HN 0.472 nan 8.250 nan 0.000 0.514 194 G N 2.281 111.188 108.800 0.178 0.000 2.175 194 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.265 194 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.265 194 G C -0.147 174.786 174.900 0.055 0.000 0.979 194 G CA 0.482 45.641 45.100 0.098 0.000 0.663 194 G HN 0.451 nan 8.290 nan 0.000 0.533 195 D N 0.581 120.995 120.400 0.023 0.000 2.344 195 D HA 0.234 4.873 4.640 -0.001 0.000 0.253 195 D C 1.553 177.782 176.300 -0.119 0.000 1.255 195 D CA -0.171 53.754 54.000 -0.125 0.000 0.894 195 D CB 0.326 40.933 40.800 -0.322 0.000 1.067 195 D HN 0.410 nan 8.370 nan 0.000 0.492 196 K N 2.719 123.083 120.400 -0.060 0.000 2.515 196 K HA -0.033 4.287 4.320 -0.001 0.000 0.196 196 K C 1.516 178.085 176.600 -0.053 0.000 1.038 196 K CA 0.511 56.777 56.287 -0.037 0.000 0.967 196 K CB 0.654 33.142 32.500 -0.020 0.000 0.780 196 K HN 0.310 nan 8.250 nan 0.000 0.483 197 R N -0.015 120.431 120.500 -0.089 0.000 2.142 197 R HA 0.149 4.488 4.340 -0.001 0.000 0.204 197 R C 2.014 178.250 176.300 -0.107 0.000 1.059 197 R CA 0.138 56.190 56.100 -0.080 0.000 1.055 197 R CB 0.181 30.439 30.300 -0.070 0.000 0.976 197 R HN -0.008 nan 8.270 nan 0.000 0.483 198 R N 0.572 120.946 120.500 -0.209 0.000 2.189 198 R HA 0.006 4.346 4.340 -0.001 0.000 0.223 198 R C 1.943 178.177 176.300 -0.109 0.000 1.092 198 R CA 1.015 56.960 56.100 -0.259 0.000 0.989 198 R CB -0.107 29.855 30.300 -0.563 0.000 0.876 198 R HN 0.156 nan 8.270 nan 0.000 0.457 199 A N 1.139 123.918 122.820 -0.069 0.000 2.125 199 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 199 A C 0.758 178.360 177.584 0.029 0.000 1.156 199 A CA 0.874 52.945 52.037 0.057 0.000 0.671 199 A CB -0.056 18.974 19.000 0.050 0.000 0.794 199 A HN 0.030 nan 8.150 nan 0.000 0.459 200 R N -0.818 119.678 120.500 -0.006 0.000 2.549 200 R HA 0.547 4.887 4.340 -0.001 0.000 0.267 200 R C 0.180 176.464 176.300 -0.028 0.000 1.045 200 R CA 0.013 56.104 56.100 -0.015 0.000 1.115 200 R CB 0.036 30.323 30.300 -0.022 0.000 1.121 200 R HN 0.173 nan 8.270 nan 0.000 0.543 201 A N 1.222 124.019 122.820 -0.039 0.000 2.515 201 A HA 0.268 4.587 4.320 -0.001 0.000 0.263 201 A C 1.346 178.864 177.584 -0.109 0.000 1.096 201 A CA 0.611 52.607 52.037 -0.069 0.000 0.769 201 A CB -0.124 18.840 19.000 -0.060 0.000 1.040 201 A HN 0.821 nan 8.150 nan 0.000 0.505 202 A N 3.171 125.884 122.820 -0.179 0.000 1.933 202 A HA 0.129 4.449 4.320 -0.001 0.000 0.218 202 A C 2.035 179.410 177.584 -0.349 0.000 1.175 202 A CA 1.978 53.856 52.037 -0.266 0.000 0.628 202 A CB -0.396 18.355 19.000 -0.415 0.000 0.814 202 A HN 1.714 nan 8.150 nan 0.000 0.444 203 A N -1.385 121.191 122.820 -0.407 0.000 2.345 203 A HA 0.298 4.617 4.320 -0.001 0.000 0.225 203 A C 1.090 178.619 177.584 -0.092 0.000 1.243 203 A CA 0.333 52.191 52.037 -0.299 0.000 0.875 203 A CB 0.062 18.875 19.000 -0.312 0.000 0.929 203 A HN 0.322 nan 8.150 nan 0.000 0.502 204 E N -0.251 119.904 120.200 -0.076 0.000 2.630 204 E HA 0.153 4.502 4.350 -0.001 0.000 0.218 204 E C -0.989 175.602 176.600 -0.016 0.000 0.977 204 E CA 0.037 56.417 56.400 -0.034 0.000 1.038 204 E CB 0.221 29.899 29.700 -0.037 0.000 1.051 204 E HN 0.692 nan 8.360 nan 0.000 0.487 205 N N 0.010 118.704 118.700 -0.011 0.000 2.277 205 N HA 0.404 5.144 4.740 -0.001 0.000 0.286 205 N C -0.898 174.625 175.510 0.020 0.000 1.140 205 N CA -0.582 52.468 53.050 0.001 0.000 0.799 205 N CB 2.256 40.737 38.487 -0.010 0.000 1.596 205 N HN -0.148 nan 8.380 nan 0.000 0.473 206 I N 2.060 122.642 120.570 0.020 0.000 2.396 206 I HA 0.265 4.435 4.170 -0.001 0.000 0.289 206 I C -0.450 175.675 176.117 0.014 0.000 1.056 206 I CA 0.068 61.383 61.300 0.025 0.000 1.365 206 I CB 0.190 38.202 38.000 0.020 0.000 1.407 206 I HN 0.308 nan 8.210 nan 0.000 0.509 207 I N 8.742 129.321 120.570 0.016 0.000 2.411 207 I HA 0.332 4.502 4.170 -0.001 0.000 0.284 207 I C -2.423 173.690 176.117 -0.006 0.000 1.012 207 I CA -2.157 59.143 61.300 -0.000 0.000 1.119 207 I CB 1.650 39.646 38.000 -0.007 0.000 1.261 207 I HN 0.215 nan 8.210 nan 0.000 0.448 208 P HA 0.189 nan 4.420 nan 0.000 0.268 208 P C -0.938 176.344 177.300 -0.031 0.000 1.204 208 P CA 0.082 63.173 63.100 -0.016 0.000 0.768 208 P CB 0.575 32.266 31.700 -0.016 0.000 0.842 209 N N -0.158 118.522 118.700 -0.033 0.000 2.825 209 N HA 0.454 5.194 4.740 -0.001 0.000 0.253 209 N C -1.146 174.338 175.510 -0.043 0.000 1.426 209 N CA -0.553 52.466 53.050 -0.051 0.000 0.851 209 N CB 1.239 39.681 38.487 -0.074 0.000 1.470 209 N HN 0.303 nan 8.380 nan 0.000 0.517 210 S N -0.795 114.875 115.700 -0.050 0.000 2.652 210 S HA 0.751 5.221 4.470 -0.001 0.000 0.270 210 S C -0.344 174.232 174.600 -0.040 0.000 1.243 210 S CA -0.303 57.875 58.200 -0.037 0.000 0.999 210 S CB 1.479 64.658 63.200 -0.035 0.000 0.973 210 S HN 0.562 nan 8.310 nan 0.000 0.544 211 T N -0.550 113.990 114.554 -0.024 0.000 3.159 211 T HA 0.525 4.875 4.350 -0.001 0.000 0.343 211 T C 0.575 175.271 174.700 -0.007 0.000 1.364 211 T CA -0.111 61.978 62.100 -0.017 0.000 1.102 211 T CB 0.813 69.679 68.868 -0.003 0.000 1.263 211 T HN 0.980 nan 8.240 nan 0.000 0.477 212 G N 1.561 110.357 108.800 -0.006 0.000 2.985 212 G HA2 0.378 4.338 3.960 -0.001 0.000 0.209 212 G HA3 0.378 4.338 3.960 -0.001 0.000 0.209 212 G C 1.568 176.470 174.900 0.003 0.000 1.165 212 G CA 0.698 45.797 45.100 -0.001 0.000 0.776 212 G HN 1.060 nan 8.290 nan 0.000 0.541 213 A N 1.247 124.070 122.820 0.006 0.000 1.917 213 A HA 0.103 4.423 4.320 -0.001 0.000 0.219 213 A C 2.727 180.310 177.584 -0.001 0.000 1.182 213 A CA 2.429 54.469 52.037 0.005 0.000 0.633 213 A CB -0.613 18.391 19.000 0.005 0.000 0.819 213 A HN 0.680 nan 8.150 nan 0.000 0.448 214 A N -1.011 121.809 122.820 -0.000 0.000 1.874 214 A HA -0.010 4.309 4.320 -0.001 0.000 0.214 214 A C 2.115 179.697 177.584 -0.002 0.000 1.189 214 A CA 1.494 53.529 52.037 -0.003 0.000 0.615 214 A CB -0.383 18.616 19.000 -0.002 0.000 0.830 214 A HN 0.473 nan 8.150 nan 0.000 0.443 215 K N -0.309 120.091 120.400 -0.001 0.000 2.044 215 K HA -0.134 4.186 4.320 -0.001 0.000 0.210 215 K C 1.836 178.437 176.600 0.000 0.000 1.049 215 K CA 1.417 57.703 56.287 -0.001 0.000 0.927 215 K CB -0.260 32.239 32.500 -0.001 0.000 0.713 215 K HN 0.420 nan 8.250 nan 0.000 0.443 216 A N 0.642 123.463 122.820 0.002 0.000 2.278 216 A HA 0.018 4.337 4.320 -0.001 0.000 0.212 216 A C 1.640 179.227 177.584 0.004 0.000 1.213 216 A CA 0.056 52.096 52.037 0.005 0.000 0.840 216 A CB -0.271 18.735 19.000 0.010 0.000 0.866 216 A HN 0.266 nan 8.150 nan 0.000 0.489 217 I N 0.414 120.983 120.570 -0.001 0.000 2.423 217 I HA -0.179 3.990 4.170 -0.001 0.000 0.254 217 I C 2.173 178.286 176.117 -0.008 0.000 1.151 217 I CA 1.456 62.753 61.300 -0.006 0.000 1.421 217 I CB -0.362 37.630 38.000 -0.013 0.000 1.079 217 I HN 0.264 nan 8.210 nan 0.000 0.431 218 G N -0.150 108.646 108.800 -0.005 0.000 2.501 218 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.220 218 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.220 218 G C 1.701 176.598 174.900 -0.004 0.000 1.114 218 G CA 0.657 45.753 45.100 -0.006 0.000 0.757 218 G HN 0.418 nan 8.290 nan 0.000 0.559 219 K N -0.404 119.997 120.400 0.001 0.000 2.288 219 K HA 0.109 4.428 4.320 -0.001 0.000 0.201 219 K C 2.166 178.767 176.600 0.002 0.000 1.048 219 K CA 0.533 56.824 56.287 0.006 0.000 0.956 219 K CB 0.228 32.737 32.500 0.016 0.000 0.746 219 K HN 0.268 nan 8.250 nan 0.000 0.461 220 V N 0.692 120.603 119.914 -0.005 0.000 2.795 220 V HA 0.101 4.220 4.120 -0.001 0.000 0.243 220 V C 0.832 176.907 176.094 -0.031 0.000 1.069 220 V CA 0.661 62.953 62.300 -0.015 0.000 1.089 220 V CB 0.209 32.024 31.823 -0.013 0.000 0.756 220 V HN 0.152 nan 8.190 nan 0.000 0.471 221 I N 1.026 121.579 120.570 -0.029 0.000 2.698 221 I HA 0.258 4.427 4.170 -0.001 0.000 0.276 221 I C -2.098 174.004 176.117 -0.026 0.000 1.166 221 I CA -1.461 59.818 61.300 -0.036 0.000 1.101 221 I CB 1.945 39.920 38.000 -0.041 0.000 1.305 221 I HN 0.083 nan 8.210 nan 0.000 0.526 222 P HA -0.212 nan 4.420 nan 0.000 0.218 222 P C 1.426 178.716 177.300 -0.016 0.000 1.148 222 P CA 1.261 64.351 63.100 -0.016 0.000 0.822 222 P CB 0.099 31.789 31.700 -0.016 0.000 0.784 223 E N 0.856 121.044 120.200 -0.020 0.000 2.333 223 E HA -0.158 4.192 4.350 -0.001 0.000 0.198 223 E C 1.495 178.088 176.600 -0.013 0.000 1.007 223 E CA 1.081 57.471 56.400 -0.017 0.000 0.845 223 E CB -0.929 28.759 29.700 -0.021 0.000 0.766 223 E HN 0.436 nan 8.360 nan 0.000 0.507 224 I N -1.223 119.340 120.570 -0.013 0.000 3.974 224 I HA 0.298 4.468 4.170 -0.001 0.000 0.334 224 I C -0.058 176.055 176.117 -0.007 0.000 1.437 224 I CA -0.829 60.465 61.300 -0.009 0.000 1.113 224 I CB 0.093 38.087 38.000 -0.009 0.000 1.063 224 I HN -0.321 nan 8.210 nan 0.000 0.400 225 D N 2.535 122.930 120.400 -0.008 0.000 2.583 225 D HA 0.200 4.839 4.640 -0.001 0.000 0.232 225 D C 1.590 177.888 176.300 -0.003 0.000 1.128 225 D CA 2.174 56.171 54.000 -0.005 0.000 0.859 225 D CB 0.660 41.457 40.800 -0.005 0.000 1.169 225 D HN 0.591 nan 8.370 nan 0.000 0.481 226 G N 3.614 112.412 108.800 -0.003 0.000 2.184 226 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.264 226 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.264 226 G C 1.045 175.944 174.900 -0.002 0.000 0.975 226 G CA 0.714 45.813 45.100 -0.002 0.000 0.642 226 G HN 0.598 nan 8.290 nan 0.000 0.536 227 K N -0.655 119.744 120.400 -0.002 0.000 2.367 227 K HA 0.464 4.784 4.320 -0.001 0.000 0.194 227 K C 0.741 177.341 176.600 -0.001 0.000 1.027 227 K CA 0.215 56.502 56.287 -0.001 0.000 1.075 227 K CB 0.434 32.934 32.500 0.000 0.000 0.845 227 K HN 0.397 nan 8.250 nan 0.000 0.529 228 L N 0.217 121.439 121.223 -0.002 0.000 2.354 228 L HA 0.466 4.806 4.340 -0.001 0.000 0.264 228 L C -0.939 175.930 176.870 -0.002 0.000 1.008 228 L CA -0.977 53.862 54.840 -0.002 0.000 0.819 228 L CB 1.907 43.964 42.059 -0.004 0.000 1.339 228 L HN -0.124 nan 8.230 nan 0.000 0.420 229 D N -0.461 119.938 120.400 -0.002 0.000 2.665 229 D HA 0.805 5.445 4.640 -0.001 0.000 0.287 229 D C -0.781 175.518 176.300 -0.001 0.000 1.266 229 D CA 0.449 54.448 54.000 -0.002 0.000 0.830 229 D CB 2.620 43.419 40.800 -0.003 0.000 1.356 229 D HN 0.792 nan 8.370 nan 0.000 0.437 230 G N -1.491 107.308 108.800 -0.001 0.000 2.356 230 G HA2 0.558 4.518 3.960 -0.001 0.000 0.288 230 G HA3 0.558 4.518 3.960 -0.001 0.000 0.288 230 G C -0.676 174.225 174.900 0.002 0.000 1.302 230 G CA 0.135 45.235 45.100 0.001 0.000 0.887 230 G HN 0.833 nan 8.290 nan 0.000 0.521 231 G N -1.517 107.286 108.800 0.006 0.000 2.947 231 G HA2 1.034 4.994 3.960 -0.001 0.000 0.293 231 G HA3 1.034 4.994 3.960 -0.001 0.000 0.293 231 G C -0.570 174.340 174.900 0.018 0.000 1.243 231 G CA 0.614 45.717 45.100 0.005 0.000 0.802 231 G HN 2.093 nan 8.290 nan 0.000 0.560 232 A N -1.204 121.621 122.820 0.009 0.000 2.435 232 A HA 0.839 5.158 4.320 -0.001 0.000 0.296 232 A C -1.299 176.296 177.584 0.018 0.000 1.147 232 A CA -0.530 51.522 52.037 0.025 0.000 0.775 232 A CB 2.013 21.008 19.000 -0.007 0.000 1.340 232 A HN 0.349 nan 8.150 nan 0.000 0.427 233 Q N 1.514 121.339 119.800 0.041 0.000 2.414 233 Q HA 0.278 4.618 4.340 -0.001 0.000 0.256 233 Q C -1.099 174.939 176.000 0.062 0.000 0.974 233 Q CA -0.529 55.295 55.803 0.035 0.000 0.723 233 Q CB 1.640 30.396 28.738 0.030 0.000 1.281 233 Q HN 0.649 nan 8.270 nan 0.000 0.470 234 R N 1.225 121.755 120.500 0.050 0.000 2.401 234 R HA 0.353 4.692 4.340 -0.001 0.000 0.299 234 R C 0.471 176.835 176.300 0.106 0.000 1.064 234 R CA -0.081 56.072 56.100 0.089 0.000 1.000 234 R CB 0.367 30.704 30.300 0.062 0.000 0.973 234 R HN 0.444 nan 8.270 nan 0.000 0.438 235 V N 0.603 120.601 119.914 0.139 0.000 3.126 235 V HA 0.582 4.702 4.120 -0.001 0.000 0.314 235 V C -2.459 173.771 176.094 0.226 0.000 1.138 235 V CA -2.670 59.711 62.300 0.135 0.000 1.034 235 V CB 2.518 34.394 31.823 0.089 0.000 1.075 235 V HN 0.428 nan 8.190 nan 0.000 0.442 236 P HA 0.253 nan 4.420 nan 0.000 0.225 236 P C -0.350 177.098 177.300 0.247 0.000 1.768 236 P CA 0.212 63.505 63.100 0.322 0.000 0.943 236 P CB -0.294 31.503 31.700 0.162 0.000 1.936 237 V N -2.912 117.075 119.914 0.122 0.000 2.715 237 V HA 0.793 4.912 4.120 -0.001 0.000 0.310 237 V C 1.030 176.903 176.094 -0.369 0.000 1.054 237 V CA -0.726 61.548 62.300 -0.043 0.000 0.928 237 V CB 1.679 33.474 31.823 -0.047 0.000 1.007 237 V HN 0.026 nan 8.190 nan 0.000 0.437 238 A N 2.417 125.007 122.820 -0.383 0.000 2.072 238 A HA 0.444 4.764 4.320 -0.001 0.000 0.216 238 A C 1.142 178.471 177.584 -0.425 0.000 1.156 238 A CA 1.283 52.924 52.037 -0.660 0.000 0.701 238 A CB -0.077 18.754 19.000 -0.281 0.000 0.816 238 A HN 1.110 nan 8.150 nan 0.000 0.458 239 T N -2.404 111.996 114.554 -0.258 0.000 2.802 239 T HA 0.541 4.891 4.350 -0.001 0.000 0.311 239 T C -0.770 173.828 174.700 -0.170 0.000 1.405 239 T CA 0.615 62.597 62.100 -0.196 0.000 1.016 239 T CB 1.350 70.139 68.868 -0.132 0.000 1.352 239 T HN 1.881 nan 8.240 nan 0.000 0.498 240 G N 1.727 110.408 108.800 -0.199 0.000 3.067 240 G HA2 0.299 4.259 3.960 -0.001 0.000 0.686 240 G HA3 0.299 4.259 3.960 -0.001 0.000 0.686 240 G C -0.717 174.020 174.900 -0.272 0.000 1.119 240 G CA -0.149 44.840 45.100 -0.186 0.000 0.790 240 G HN 0.941 nan 8.290 nan 0.000 0.605 241 S N -0.119 115.348 115.700 -0.388 0.000 2.638 241 S HA 0.848 5.318 4.470 -0.001 0.000 0.274 241 S C -1.239 173.173 174.600 -0.313 0.000 1.157 241 S CA -0.736 57.118 58.200 -0.576 0.000 0.826 241 S CB 2.085 64.422 63.200 -1.439 0.000 1.139 241 S HN 1.789 nan 8.310 nan 0.000 0.474 242 L N 1.733 122.843 121.223 -0.188 0.000 2.528 242 L HA 0.573 4.913 4.340 -0.001 0.000 0.267 242 L C -1.053 175.795 176.870 -0.036 0.000 0.961 242 L CA 0.209 54.923 54.840 -0.210 0.000 0.866 242 L CB 1.720 43.415 42.059 -0.606 0.000 1.248 242 L HN 0.676 nan 8.230 nan 0.000 0.404 243 T N 4.008 118.603 114.554 0.069 0.000 2.744 243 T HA 0.418 4.768 4.350 -0.001 0.000 0.291 243 T C -0.439 174.221 174.700 -0.066 0.000 0.957 243 T CA -0.314 61.819 62.100 0.057 0.000 1.002 243 T CB 0.606 69.515 68.868 0.068 0.000 0.919 243 T HN 0.530 nan 8.240 nan 0.000 0.468 244 E N 2.310 122.471 120.200 -0.065 0.000 2.156 244 E HA 0.431 4.781 4.350 -0.001 0.000 0.279 244 E C -0.979 175.600 176.600 -0.035 0.000 0.965 244 E CA -0.832 55.521 56.400 -0.078 0.000 0.789 244 E CB 1.571 31.220 29.700 -0.086 0.000 1.098 244 E HN 0.229 nan 8.360 nan 0.000 0.397 245 L N 2.774 123.981 121.223 -0.025 0.000 2.333 245 L HA 0.361 4.701 4.340 -0.001 0.000 0.280 245 L C -0.903 175.962 176.870 -0.009 0.000 1.004 245 L CA -0.171 54.666 54.840 -0.006 0.000 0.820 245 L CB 1.915 43.984 42.059 0.015 0.000 1.247 245 L HN 0.357 nan 8.230 nan 0.000 0.416 246 T N 5.120 119.667 114.554 -0.012 0.000 2.758 246 T HA 0.670 5.019 4.350 -0.001 0.000 0.285 246 T C -0.426 174.267 174.700 -0.012 0.000 0.981 246 T CA -0.463 61.628 62.100 -0.015 0.000 0.965 246 T CB 1.085 69.942 68.868 -0.017 0.000 0.927 246 T HN 0.545 nan 8.240 nan 0.000 0.448 247 V N 0.728 120.633 119.914 -0.016 0.000 2.914 247 V HA 0.866 4.986 4.120 -0.001 0.000 0.314 247 V C -0.562 175.519 176.094 -0.021 0.000 1.084 247 V CA -1.068 61.223 62.300 -0.014 0.000 0.963 247 V CB 1.905 33.722 31.823 -0.011 0.000 1.025 247 V HN 0.554 nan 8.190 nan 0.000 0.432 248 V N 4.214 124.120 119.914 -0.012 0.000 2.394 248 V HA 0.537 4.657 4.120 -0.001 0.000 0.282 248 V C -0.008 176.085 176.094 -0.002 0.000 1.031 248 V CA -0.332 61.962 62.300 -0.010 0.000 0.881 248 V CB 1.075 32.896 31.823 -0.004 0.000 0.982 248 V HN 0.786 nan 8.190 nan 0.000 0.451 249 L N 3.197 124.418 121.223 -0.003 0.000 2.322 249 L HA 0.539 4.878 4.340 -0.001 0.000 0.269 249 L C 1.154 178.050 176.870 0.043 0.000 1.012 249 L CA -0.558 54.299 54.840 0.028 0.000 0.815 249 L CB 1.851 43.921 42.059 0.018 0.000 1.295 249 L HN 0.557 nan 8.230 nan 0.000 0.438 250 E N 0.295 120.533 120.200 0.065 0.000 2.072 250 E HA -0.070 4.280 4.350 -0.001 0.000 0.190 250 E C 0.497 177.137 176.600 0.067 0.000 0.982 250 E CA 0.789 57.222 56.400 0.055 0.000 0.803 250 E CB 0.212 29.940 29.700 0.048 0.000 0.755 250 E HN 0.321 nan 8.360 nan 0.000 0.453 251 K N 0.994 121.463 120.400 0.114 0.000 2.414 251 K HA -0.068 4.251 4.320 -0.001 0.000 0.272 251 K C 0.750 177.410 176.600 0.099 0.000 0.993 251 K CA 0.233 56.599 56.287 0.132 0.000 0.964 251 K CB 0.685 33.337 32.500 0.255 0.000 0.925 251 K HN 0.017 nan 8.250 nan 0.000 0.487 252 Q N 1.017 120.864 119.800 0.077 0.000 2.390 252 Q HA 0.024 4.363 4.340 -0.001 0.000 0.216 252 Q C -0.067 175.956 176.000 0.038 0.000 0.916 252 Q CA 0.938 56.769 55.803 0.046 0.000 0.911 252 Q CB 0.600 29.358 28.738 0.034 0.000 1.035 252 Q HN 0.605 nan 8.270 nan 0.000 0.541 253 D N 1.239 121.670 120.400 0.051 0.000 3.123 253 D HA 0.165 4.805 4.640 -0.001 0.000 0.305 253 D C -0.677 175.651 176.300 0.047 0.000 1.373 253 D CA -0.067 53.957 54.000 0.039 0.000 0.889 253 D CB 0.926 41.748 40.800 0.036 0.000 1.070 253 D HN -0.118 nan 8.370 nan 0.000 0.494 254 V N 1.565 121.498 119.914 0.031 0.000 2.572 254 V HA 0.137 4.256 4.120 -0.001 0.000 0.291 254 V C 1.136 177.221 176.094 -0.016 0.000 1.039 254 V CA 0.125 62.427 62.300 0.003 0.000 1.055 254 V CB 1.144 32.887 31.823 -0.133 0.000 0.969 254 V HN 0.337 nan 8.190 nan 0.000 0.482 255 T N 1.265 115.824 114.554 0.008 0.000 2.950 255 T HA 0.500 4.849 4.350 -0.001 0.000 0.288 255 T C 0.968 175.672 174.700 0.007 0.000 1.035 255 T CA -0.630 61.477 62.100 0.012 0.000 1.028 255 T CB 1.691 70.581 68.868 0.037 0.000 1.109 255 T HN 0.095 nan 8.240 nan 0.000 0.514 256 V N 1.410 121.336 119.914 0.019 0.000 2.282 256 V HA -0.173 3.946 4.120 -0.001 0.000 0.249 256 V C 2.684 178.825 176.094 0.078 0.000 1.057 256 V CA 2.284 64.609 62.300 0.042 0.000 1.032 256 V CB -1.055 30.795 31.823 0.044 0.000 0.645 256 V HN 0.929 nan 8.190 nan 0.000 0.447 257 E N -0.255 119.991 120.200 0.075 0.000 2.085 257 E HA -0.253 4.097 4.350 -0.001 0.000 0.194 257 E C 2.229 178.890 176.600 0.101 0.000 0.994 257 E CA 1.345 57.798 56.400 0.089 0.000 0.801 257 E CB -0.338 29.403 29.700 0.068 0.000 0.743 257 E HN 0.639 nan 8.360 nan 0.000 0.453 258 Q N -0.041 119.826 119.800 0.111 0.000 2.061 258 Q HA -0.152 4.187 4.340 -0.001 0.000 0.204 258 Q C 2.232 178.390 176.000 0.264 0.000 0.984 258 Q CA 1.616 57.530 55.803 0.186 0.000 0.846 258 Q CB -0.073 28.814 28.738 0.249 0.000 0.902 258 Q HN 0.176 nan 8.270 nan 0.000 0.421 259 V N 1.459 121.462 119.914 0.148 0.000 2.261 259 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 259 V C 1.784 177.938 176.094 0.101 0.000 1.047 259 V CA 1.838 64.196 62.300 0.097 0.000 1.015 259 V CB -0.622 31.180 31.823 -0.036 0.000 0.642 259 V HN 0.394 nan 8.190 nan 0.000 0.446 260 N N 0.099 118.890 118.700 0.153 0.000 2.120 260 N HA -0.198 4.541 4.740 -0.001 0.000 0.188 260 N C 1.916 177.474 175.510 0.081 0.000 1.024 260 N CA 1.692 54.880 53.050 0.230 0.000 0.852 260 N CB -0.312 38.384 38.487 0.347 0.000 1.003 260 N HN 0.626 nan 8.380 nan 0.000 0.424 261 E N 0.613 120.841 120.200 0.046 0.000 2.106 261 E HA 0.016 4.365 4.350 -0.001 0.000 0.192 261 E C 1.778 178.330 176.600 -0.081 0.000 0.984 261 E CA 1.133 57.505 56.400 -0.046 0.000 0.806 261 E CB -0.179 29.519 29.700 -0.003 0.000 0.750 261 E HN 0.334 nan 8.360 nan 0.000 0.458 262 A N 0.357 123.175 122.820 -0.003 0.000 1.930 262 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 262 A C 2.100 179.650 177.584 -0.057 0.000 1.175 262 A CA 1.521 53.551 52.037 -0.010 0.000 0.627 262 A CB -0.385 18.677 19.000 0.103 0.000 0.815 262 A HN 0.257 nan 8.150 nan 0.000 0.443 263 M N -0.437 119.078 119.600 -0.142 0.000 2.099 263 M HA -0.086 4.393 4.480 -0.001 0.000 0.262 263 M C 2.115 178.268 176.300 -0.245 0.000 1.067 263 M CA 1.766 56.929 55.300 -0.228 0.000 1.124 263 M CB -1.204 30.864 32.600 -0.887 0.000 1.353 263 M HN 0.502 nan 8.290 nan 0.000 0.410 264 K N 0.740 120.853 120.400 -0.478 0.000 2.044 264 K HA -0.194 4.126 4.320 -0.001 0.000 0.210 264 K C 1.586 177.975 176.600 -0.352 0.000 1.049 264 K CA 1.845 57.668 56.287 -0.772 0.000 0.927 264 K CB -0.192 31.661 32.500 -1.078 0.000 0.713 264 K HN 0.452 nan 8.250 nan 0.000 0.443 265 N N -0.557 118.010 118.700 -0.222 0.000 2.364 265 N HA -0.122 4.617 4.740 -0.001 0.000 0.183 265 N C 1.152 176.630 175.510 -0.055 0.000 1.022 265 N CA 0.593 53.569 53.050 -0.123 0.000 0.883 265 N CB 0.026 38.456 38.487 -0.096 0.000 0.965 265 N HN 0.221 nan 8.380 nan 0.000 0.438 266 A N 0.779 123.596 122.820 -0.004 0.000 2.308 266 A HA 0.105 4.424 4.320 -0.001 0.000 0.217 266 A C 0.799 178.498 177.584 0.192 0.000 1.216 266 A CA -0.373 51.728 52.037 0.106 0.000 0.864 266 A CB -0.023 19.081 19.000 0.174 0.000 0.902 266 A HN 0.247 nan 8.150 nan 0.000 0.499 267 S N 1.395 117.119 115.700 0.039 0.000 2.572 267 S HA 0.423 4.893 4.470 -0.001 0.000 0.279 267 S C -0.031 174.620 174.600 0.085 0.000 1.341 267 S CA 0.157 58.357 58.200 -0.001 0.000 1.043 267 S CB 0.495 63.603 63.200 -0.153 0.000 0.887 267 S HN 0.743 nan 8.310 nan 0.000 0.516 268 N N 0.051 118.838 118.700 0.146 0.000 3.449 268 N HA 0.177 4.916 4.740 -0.001 0.000 0.312 268 N C 0.147 175.819 175.510 0.271 0.000 1.582 268 N CA -0.467 52.692 53.050 0.181 0.000 0.850 268 N CB -0.170 38.424 38.487 0.178 0.000 1.822 268 N HN 0.588 nan 8.380 nan 0.000 0.577 269 E N -0.493 119.863 120.200 0.260 0.000 2.209 269 E HA -0.077 4.272 4.350 -0.001 0.000 0.196 269 E C 0.645 177.471 176.600 0.377 0.000 0.993 269 E CA 1.725 58.293 56.400 0.280 0.000 0.819 269 E CB -0.229 29.563 29.700 0.154 0.000 0.745 269 E HN 0.424 nan 8.360 nan 0.000 0.477 270 S N -0.253 115.665 115.700 0.364 0.000 2.441 270 S HA 0.094 4.563 4.470 -0.001 0.000 0.224 270 S C -0.022 174.845 174.600 0.445 0.000 1.043 270 S CA -0.079 58.344 58.200 0.373 0.000 0.948 270 S CB 0.094 63.485 63.200 0.318 0.000 0.810 270 S HN 0.257 nan 8.310 nan 0.000 0.504 271 F N 2.853 122.895 119.950 0.154 0.000 2.347 271 F HA 0.672 5.198 4.527 -0.001 0.000 0.366 271 F C 0.391 176.107 175.800 -0.140 0.000 1.107 271 F CA -1.788 56.237 58.000 0.042 0.000 1.058 271 F CB 0.225 39.255 39.000 0.050 0.000 1.236 271 F HN 0.032 nan 8.300 nan 0.000 0.456 272 G N 4.047 112.435 108.800 -0.687 0.000 2.502 272 G HA2 0.344 4.303 3.960 -0.001 0.000 0.305 272 G HA3 0.344 4.303 3.960 -0.001 0.000 0.305 272 G C -2.252 172.262 174.900 -0.643 0.000 1.190 272 G CA -0.406 43.972 45.100 -1.203 0.000 0.933 272 G HN 0.618 nan 8.290 nan 0.000 0.503 273 Y N -0.489 119.509 120.300 -0.503 0.000 2.421 273 Y HA 0.600 5.150 4.550 -0.000 0.000 0.339 273 Y C -0.326 175.516 175.900 -0.098 0.000 0.996 273 Y CA -0.721 57.231 58.100 -0.247 0.000 1.046 273 Y CB 2.457 40.784 38.460 -0.221 0.000 1.226 273 Y HN 0.738 nan 8.280 nan 0.000 0.445 274 T N 4.073 118.327 114.554 -0.499 0.000 2.903 274 T HA 0.383 4.732 4.350 -0.001 0.000 0.299 274 T C -0.501 173.936 174.700 -0.438 0.000 1.093 274 T CA -0.495 61.408 62.100 -0.329 0.000 1.002 274 T CB 1.498 70.286 68.868 -0.134 0.000 1.127 274 T HN 0.844 nan 8.240 nan 0.000 0.488 275 E N 1.575 121.653 120.200 -0.205 0.000 2.624 275 E HA 0.183 4.532 4.350 -0.001 0.000 0.210 275 E C -0.831 175.738 176.600 -0.052 0.000 0.997 275 E CA -0.398 55.932 56.400 -0.118 0.000 0.999 275 E CB 0.573 30.263 29.700 -0.016 0.000 1.040 275 E HN 0.498 nan 8.360 nan 0.000 0.469 276 D N 1.698 122.066 120.400 -0.054 0.000 2.225 276 D HA 0.080 4.719 4.640 -0.001 0.000 0.249 276 D C -0.009 176.272 176.300 -0.032 0.000 1.052 276 D CA -0.113 53.865 54.000 -0.036 0.000 0.909 276 D CB 0.998 41.772 40.800 -0.043 0.000 1.186 276 D HN -0.024 nan 8.370 nan 0.000 0.431 277 E N 1.667 121.854 120.200 -0.020 0.000 1.999 277 E HA 0.122 4.471 4.350 -0.001 0.000 0.296 277 E C 0.360 176.942 176.600 -0.031 0.000 1.187 277 E CA -0.146 56.253 56.400 -0.002 0.000 1.229 277 E CB -0.283 29.419 29.700 0.003 0.000 1.131 277 E HN 0.424 nan 8.360 nan 0.000 0.478 278 I N -1.352 119.174 120.570 -0.074 0.000 3.156 278 I HA 0.411 4.581 4.170 -0.001 0.000 0.306 278 I C 0.436 176.395 176.117 -0.263 0.000 1.048 278 I CA -0.919 60.249 61.300 -0.219 0.000 1.207 278 I CB 0.723 38.490 38.000 -0.388 0.000 1.456 278 I HN -0.034 nan 8.210 nan 0.000 0.616 279 V N -0.495 119.162 119.914 -0.428 0.000 3.119 279 V HA 0.479 4.599 4.120 -0.001 0.000 0.311 279 V C 0.969 176.649 176.094 -0.689 0.000 1.259 279 V CA 0.062 62.126 62.300 -0.393 0.000 1.067 279 V CB 0.954 32.701 31.823 -0.127 0.000 1.123 279 V HN 0.972 nan 8.190 nan 0.000 0.463 280 S N 0.057 115.535 115.700 -0.370 0.000 2.428 280 S HA -0.138 4.331 4.470 -0.001 0.000 0.230 280 S C 1.879 176.322 174.600 -0.262 0.000 1.014 280 S CA 1.378 59.386 58.200 -0.320 0.000 0.957 280 S CB -0.842 62.383 63.200 0.042 0.000 0.784 280 S HN 1.704 nan 8.310 nan 0.000 0.499 281 S N 1.964 117.545 115.700 -0.197 0.000 2.447 281 S HA -0.102 4.368 4.470 -0.001 0.000 0.233 281 S C 1.148 175.647 174.600 -0.169 0.000 1.006 281 S CA 0.961 59.074 58.200 -0.146 0.000 0.957 281 S CB -0.589 62.551 63.200 -0.099 0.000 0.773 281 S HN 0.448 nan 8.310 nan 0.000 0.507 282 D N 1.560 121.813 120.400 -0.245 0.000 2.371 282 D HA 0.012 4.652 4.640 -0.001 0.000 0.221 282 D C 1.725 177.897 176.300 -0.214 0.000 0.986 282 D CA 1.043 54.905 54.000 -0.230 0.000 0.899 282 D CB 0.291 40.915 40.800 -0.294 0.000 0.902 282 D HN 0.622 nan 8.370 nan 0.000 0.530 283 V N -2.646 117.132 119.914 -0.227 0.000 3.528 283 V HA 0.194 4.314 4.120 -0.001 0.000 0.294 283 V C 0.676 176.730 176.094 -0.067 0.000 1.404 283 V CA -0.379 61.842 62.300 -0.131 0.000 1.065 283 V CB 0.098 31.851 31.823 -0.117 0.000 0.904 283 V HN -0.251 nan 8.190 nan 0.000 0.435 284 V N 3.122 122.984 119.914 -0.086 0.000 2.485 284 V HA 0.533 4.653 4.120 -0.001 0.000 0.287 284 V C 1.727 177.797 176.094 -0.041 0.000 1.022 284 V CA 1.433 63.697 62.300 -0.060 0.000 1.067 284 V CB -0.210 31.573 31.823 -0.067 0.000 0.967 284 V HN 0.967 nan 8.190 nan 0.000 0.479 285 G N 4.140 112.928 108.800 -0.021 0.000 2.179 285 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.260 285 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.260 285 G C 0.176 175.063 174.900 -0.021 0.000 0.977 285 G CA 0.420 45.510 45.100 -0.016 0.000 0.641 285 G HN 0.910 nan 8.290 nan 0.000 0.533 286 M N -0.297 119.297 119.600 -0.009 0.000 2.202 286 M HA 0.681 5.161 4.480 -0.001 0.000 0.316 286 M C 1.330 177.622 176.300 -0.013 0.000 1.138 286 M CA 0.778 56.065 55.300 -0.023 0.000 1.151 286 M CB 1.044 33.662 32.600 0.029 0.000 1.422 286 M HN 0.403 nan 8.290 nan 0.000 0.471 287 T N -2.894 111.602 114.554 -0.097 0.000 3.040 287 T HA 0.294 4.644 4.350 -0.001 0.000 0.266 287 T C 0.060 174.745 174.700 -0.025 0.000 1.005 287 T CA -0.369 61.683 62.100 -0.080 0.000 0.906 287 T CB -0.539 68.251 68.868 -0.130 0.000 1.082 287 T HN 0.652 nan 8.240 nan 0.000 0.531 288 Y N 1.481 121.829 120.300 0.080 0.000 2.597 288 Y HA 0.399 4.948 4.550 -0.001 0.000 0.336 288 Y C 1.978 177.971 175.900 0.155 0.000 1.216 288 Y CA -0.335 57.840 58.100 0.124 0.000 1.463 288 Y CB 0.655 39.200 38.460 0.142 0.000 1.303 288 Y HN 0.205 nan 8.280 nan 0.000 0.576 289 G N 0.849 109.862 108.800 0.355 0.000 2.572 289 G HA2 0.016 3.975 3.960 -0.001 0.000 0.216 289 G HA3 0.016 3.975 3.960 -0.001 0.000 0.216 289 G C 0.065 175.141 174.900 0.292 0.000 1.133 289 G CA 0.627 45.886 45.100 0.266 0.000 0.791 289 G HN 0.455 nan 8.290 nan 0.000 0.538 290 S N -1.209 114.712 115.700 0.369 0.000 2.563 290 S HA 0.457 4.926 4.470 -0.001 0.000 0.279 290 S C -2.160 172.661 174.600 0.367 0.000 1.155 290 S CA -0.675 57.756 58.200 0.386 0.000 0.928 290 S CB 1.349 64.781 63.200 0.387 0.000 1.107 290 S HN 0.314 nan 8.310 nan 0.000 0.462 291 L N 5.553 126.958 121.223 0.303 0.000 2.345 291 L HA 0.656 4.995 4.340 -0.001 0.000 0.274 291 L C -1.019 175.945 176.870 0.157 0.000 0.999 291 L CA -0.458 54.453 54.840 0.119 0.000 0.849 291 L CB 0.712 42.882 42.059 0.185 0.000 1.220 291 L HN 0.706 nan 8.230 nan 0.000 0.422 292 F N 4.475 124.350 119.950 -0.126 0.000 2.504 292 F HA 0.264 4.790 4.527 -0.000 0.000 0.369 292 F C 0.337 176.050 175.800 -0.146 0.000 1.082 292 F CA 0.125 58.082 58.000 -0.071 0.000 1.216 292 F CB 0.439 39.356 39.000 -0.138 0.000 1.108 292 F HN 0.574 nan 8.300 nan 0.000 0.554 293 D N 5.496 125.468 120.400 -0.713 0.000 2.454 293 D HA 0.295 4.934 4.640 -0.001 0.000 0.225 293 D C 0.648 176.566 176.300 -0.636 0.000 1.081 293 D CA -0.073 53.664 54.000 -0.439 0.000 0.864 293 D CB 1.534 42.254 40.800 -0.133 0.000 1.040 293 D HN 0.686 nan 8.370 nan 0.000 0.517 294 A N 2.830 125.406 122.820 -0.408 0.000 2.070 294 A HA -0.130 4.190 4.320 -0.001 0.000 0.220 294 A C 1.944 179.482 177.584 -0.077 0.000 1.159 294 A CA 1.816 53.791 52.037 -0.103 0.000 0.656 294 A CB -0.594 18.366 19.000 -0.065 0.000 0.800 294 A HN 0.637 nan 8.150 nan 0.000 0.453 295 T N -3.026 111.460 114.554 -0.113 0.000 3.055 295 T HA -0.047 4.303 4.350 -0.001 0.000 0.265 295 T C 1.434 176.095 174.700 -0.065 0.000 1.111 295 T CA 1.282 63.350 62.100 -0.053 0.000 1.118 295 T CB -0.189 68.662 68.868 -0.028 0.000 0.909 295 T HN 0.602 nan 8.240 nan 0.000 0.501 296 Q N 0.839 120.559 119.800 -0.132 0.000 2.282 296 Q HA 0.164 4.504 4.340 -0.001 0.000 0.206 296 Q C -0.139 175.788 176.000 -0.121 0.000 0.878 296 Q CA -0.106 55.612 55.803 -0.140 0.000 0.944 296 Q CB 0.560 29.169 28.738 -0.215 0.000 1.100 296 Q HN 0.408 nan 8.270 nan 0.000 0.509 297 T N 2.135 116.640 114.554 -0.081 0.000 2.853 297 T HA 0.220 4.569 4.350 -0.001 0.000 0.298 297 T C -0.007 174.693 174.700 -0.001 0.000 0.978 297 T CA 0.369 62.469 62.100 0.001 0.000 1.152 297 T CB 0.495 69.434 68.868 0.119 0.000 0.914 297 T HN 0.103 nan 8.240 nan 0.000 0.539 298 R N 1.785 122.280 120.500 -0.008 0.000 2.686 298 R HA 0.623 4.962 4.340 -0.001 0.000 0.283 298 R C -1.483 174.806 176.300 -0.019 0.000 0.978 298 R CA -0.856 55.236 56.100 -0.013 0.000 0.897 298 R CB 2.247 32.534 30.300 -0.022 0.000 1.192 298 R HN 0.354 nan 8.270 nan 0.000 0.457 299 V N 3.705 123.607 119.914 -0.019 0.000 2.378 299 V HA 0.311 4.431 4.120 -0.001 0.000 0.288 299 V C -0.492 175.590 176.094 -0.021 0.000 1.016 299 V CA -0.729 61.554 62.300 -0.028 0.000 0.840 299 V CB 1.529 33.333 31.823 -0.032 0.000 0.994 299 V HN 0.646 nan 8.190 nan 0.000 0.431 300 M N 5.145 124.732 119.600 -0.022 0.000 2.113 300 M HA 0.536 5.016 4.480 -0.001 0.000 0.352 300 M C -0.265 176.026 176.300 -0.015 0.000 1.170 300 M CA 0.355 55.646 55.300 -0.016 0.000 1.053 300 M CB 1.066 33.657 32.600 -0.016 0.000 1.601 300 M HN 0.526 nan 8.290 nan 0.000 0.459 301 S N 3.999 119.693 115.700 -0.010 0.000 2.519 301 S HA 0.792 5.262 4.470 -0.001 0.000 0.309 301 S C -1.244 173.353 174.600 -0.005 0.000 1.100 301 S CA -0.776 57.420 58.200 -0.008 0.000 1.059 301 S CB 1.441 64.637 63.200 -0.005 0.000 1.008 301 S HN 0.552 nan 8.310 nan 0.000 0.478 302 V N 3.220 123.132 119.914 -0.004 0.000 2.447 302 V HA 0.674 4.794 4.120 -0.001 0.000 0.292 302 V C 0.986 177.079 176.094 -0.001 0.000 1.021 302 V CA 0.088 62.387 62.300 -0.002 0.000 0.850 302 V CB 0.591 32.412 31.823 -0.003 0.000 1.005 302 V HN 1.178 nan 8.190 nan 0.000 0.426 303 G N 4.987 113.787 108.800 0.000 0.000 2.672 303 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.324 303 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.324 303 G C 0.470 175.371 174.900 0.002 0.000 1.286 303 G CA 0.887 45.988 45.100 0.002 0.000 1.004 303 G HN 0.652 nan 8.290 nan 0.000 0.548 304 D N 1.950 122.352 120.400 0.003 0.000 2.349 304 D HA 0.123 4.762 4.640 -0.001 0.000 0.224 304 D C 1.266 177.567 176.300 0.003 0.000 1.029 304 D CA 0.496 54.499 54.000 0.004 0.000 0.879 304 D CB 0.034 40.838 40.800 0.006 0.000 0.906 304 D HN 0.394 nan 8.370 nan 0.000 0.528 305 R N 0.893 121.394 120.500 0.000 0.000 2.343 305 R HA 0.435 4.774 4.340 -0.001 0.000 0.320 305 R C -0.082 176.215 176.300 -0.006 0.000 0.956 305 R CA -0.434 55.665 56.100 -0.002 0.000 0.836 305 R CB 1.664 31.962 30.300 -0.002 0.000 1.151 305 R HN -0.000 nan 8.270 nan 0.000 0.450 306 Q N 2.853 122.647 119.800 -0.010 0.000 2.365 306 Q HA 0.473 4.812 4.340 -0.001 0.000 0.269 306 Q C -0.849 175.137 176.000 -0.023 0.000 1.061 306 Q CA -0.784 55.008 55.803 -0.018 0.000 0.816 306 Q CB 2.867 31.590 28.738 -0.026 0.000 1.325 306 Q HN 0.355 nan 8.270 nan 0.000 0.446 307 L N 2.152 123.360 121.223 -0.026 0.000 2.322 307 L HA 0.622 4.962 4.340 -0.001 0.000 0.281 307 L C -0.914 175.932 176.870 -0.039 0.000 1.014 307 L CA -1.007 53.816 54.840 -0.029 0.000 0.815 307 L CB 1.859 43.906 42.059 -0.022 0.000 1.247 307 L HN 0.339 nan 8.230 nan 0.000 0.421 308 V N 3.881 123.766 119.914 -0.049 0.000 2.487 308 V HA 0.430 4.550 4.120 -0.001 0.000 0.298 308 V C -0.303 175.768 176.094 -0.038 0.000 1.028 308 V CA -0.743 61.520 62.300 -0.061 0.000 0.860 308 V CB 2.056 33.809 31.823 -0.116 0.000 0.991 308 V HN 0.610 nan 8.190 nan 0.000 0.427 309 K N 4.097 124.481 120.400 -0.027 0.000 2.345 309 K HA 0.836 5.155 4.320 -0.001 0.000 0.255 309 K C -1.161 175.437 176.600 -0.005 0.000 0.934 309 K CA -0.443 55.832 56.287 -0.019 0.000 0.801 309 K CB 2.215 34.696 32.500 -0.032 0.000 1.137 309 K HN 0.622 nan 8.250 nan 0.000 0.424 310 V N -0.813 119.104 119.914 0.006 0.000 3.160 310 V HA 0.998 5.118 4.120 -0.001 0.000 0.310 310 V C -1.405 174.628 176.094 -0.102 0.000 1.181 310 V CA -0.892 61.413 62.300 0.008 0.000 1.047 310 V CB 1.644 33.637 31.823 0.283 0.000 1.068 310 V HN 0.901 nan 8.190 nan 0.000 0.441 311 A N 0.659 123.314 122.820 -0.275 0.000 2.540 311 A HA 1.020 5.339 4.320 -0.001 0.000 0.297 311 A C -0.560 176.766 177.584 -0.431 0.000 1.056 311 A CA -0.121 51.720 52.037 -0.328 0.000 0.700 311 A CB 1.419 20.179 19.000 -0.401 0.000 1.280 311 A HN 2.579 nan 8.150 nan 0.000 0.398 312 A N 1.049 123.720 122.820 -0.250 0.000 2.422 312 A HA 0.730 5.050 4.320 -0.001 0.000 0.302 312 A C -1.233 176.345 177.584 -0.011 0.000 1.041 312 A CA -0.456 51.534 52.037 -0.079 0.000 0.708 312 A CB 0.609 19.731 19.000 0.203 0.000 1.257 312 A HN 0.910 nan 8.150 nan 0.000 0.414 313 W N 1.071 122.438 121.300 0.111 0.000 2.237 313 W HA 0.576 5.235 4.660 -0.001 0.000 0.335 313 W C -0.271 176.441 176.519 0.321 0.000 1.230 313 W CA 0.505 57.940 57.345 0.150 0.000 1.253 313 W CB 0.870 30.356 29.460 0.043 0.000 1.129 313 W HN 0.684 nan 8.180 nan 0.000 0.590 314 Y N -0.580 119.897 120.300 0.296 0.000 2.480 314 Y HA 0.267 4.816 4.550 -0.001 0.000 0.329 314 Y C -1.076 174.900 175.900 0.126 0.000 1.127 314 Y CA -2.508 55.710 58.100 0.197 0.000 1.037 314 Y CB 0.431 38.985 38.460 0.157 0.000 1.320 314 Y HN 0.316 nan 8.280 nan 0.000 0.446 315 D N 2.983 123.464 120.400 0.134 0.000 2.359 315 D HA 0.051 4.691 4.640 -0.001 0.000 0.250 315 D C 0.758 177.099 176.300 0.068 0.000 1.264 315 D CA 0.346 54.352 54.000 0.010 0.000 0.911 315 D CB 0.215 41.038 40.800 0.038 0.000 1.056 315 D HN 0.843 nan 8.370 nan 0.000 0.499 316 N N 3.051 121.683 118.700 -0.113 0.000 2.184 316 N HA -0.263 4.477 4.740 -0.001 0.000 0.190 316 N C 0.998 176.598 175.510 0.149 0.000 1.011 316 N CA 1.337 54.422 53.050 0.058 0.000 0.867 316 N CB 0.003 38.368 38.487 -0.203 0.000 0.993 316 N HN 0.508 nan 8.380 nan 0.000 0.433 317 E N -0.314 119.932 120.200 0.077 0.000 2.011 317 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 317 E C 1.797 178.485 176.600 0.147 0.000 0.980 317 E CA 1.219 57.684 56.400 0.109 0.000 0.814 317 E CB -0.166 29.561 29.700 0.044 0.000 0.775 317 E HN 0.275 nan 8.360 nan 0.000 0.454 318 M N 0.881 120.539 119.600 0.097 0.000 2.288 318 M HA -0.004 4.475 4.480 -0.001 0.000 0.266 318 M C 2.081 178.444 176.300 0.105 0.000 1.072 318 M CA 1.294 56.643 55.300 0.082 0.000 1.132 318 M CB 0.080 32.704 32.600 0.040 0.000 1.386 318 M HN -0.108 nan 8.290 nan 0.000 0.432 319 S N -0.558 115.236 115.700 0.158 0.000 2.359 319 S HA -0.190 4.279 4.470 -0.001 0.000 0.224 319 S C 1.798 176.510 174.600 0.187 0.000 1.035 319 S CA 1.614 59.931 58.200 0.196 0.000 1.018 319 S CB -0.739 62.640 63.200 0.297 0.000 0.876 319 S HN 0.673 nan 8.310 nan 0.000 0.448 320 Y N 2.511 122.898 120.300 0.144 0.000 2.200 320 Y HA -0.157 4.393 4.550 -0.001 0.000 0.290 320 Y C 2.554 178.503 175.900 0.082 0.000 1.137 320 Y CA 1.772 59.947 58.100 0.124 0.000 1.163 320 Y CB -0.954 37.593 38.460 0.143 0.000 0.988 320 Y HN 0.168 nan 8.280 nan 0.000 0.518 321 T N 0.757 115.363 114.554 0.087 0.000 2.720 321 T HA -0.217 4.132 4.350 -0.001 0.000 0.268 321 T C 2.115 176.753 174.700 -0.104 0.000 1.037 321 T CA 1.489 63.579 62.100 -0.016 0.000 1.144 321 T CB -0.797 68.116 68.868 0.075 0.000 0.864 321 T HN 0.492 nan 8.240 nan 0.000 0.444 322 A N 1.440 124.222 122.820 -0.063 0.000 1.902 322 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 322 A C 2.403 179.889 177.584 -0.162 0.000 1.181 322 A CA 1.174 53.154 52.037 -0.095 0.000 0.623 322 A CB -0.499 18.467 19.000 -0.057 0.000 0.818 322 A HN 0.351 nan 8.150 nan 0.000 0.443 323 Q N -0.955 118.751 119.800 -0.158 0.000 2.084 323 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 323 Q C 2.143 177.992 176.000 -0.253 0.000 0.978 323 Q CA 1.526 57.225 55.803 -0.173 0.000 0.844 323 Q CB -0.554 28.115 28.738 -0.114 0.000 0.898 323 Q HN 0.625 nan 8.270 nan 0.000 0.426 324 L N 0.177 121.177 121.223 -0.372 0.000 2.083 324 L HA -0.120 4.220 4.340 -0.001 0.000 0.209 324 L C 2.152 178.907 176.870 -0.192 0.000 1.083 324 L CA 1.177 55.823 54.840 -0.324 0.000 0.752 324 L CB -0.292 41.517 42.059 -0.417 0.000 0.899 324 L HN -0.073 nan 8.230 nan 0.000 0.433 325 V N -0.390 119.407 119.914 -0.195 0.000 2.453 325 V HA -0.196 3.924 4.120 -0.001 0.000 0.247 325 V C 2.651 178.606 176.094 -0.232 0.000 1.048 325 V CA 1.717 63.917 62.300 -0.166 0.000 1.049 325 V CB -0.606 31.137 31.823 -0.133 0.000 0.672 325 V HN 0.426 nan 8.190 nan 0.000 0.457 326 R N -0.001 120.273 120.500 -0.377 0.000 2.096 326 R HA -0.171 4.168 4.340 -0.001 0.000 0.240 326 R C 2.396 178.371 176.300 -0.542 0.000 1.139 326 R CA 2.110 57.780 56.100 -0.718 0.000 0.952 326 R CB -0.838 28.630 30.300 -1.387 0.000 0.854 326 R HN 0.465 nan 8.270 nan 0.000 0.436 327 T N 1.512 115.923 114.554 -0.238 0.000 2.788 327 T HA -0.108 4.242 4.350 -0.001 0.000 0.268 327 T C 1.677 176.432 174.700 0.092 0.000 1.044 327 T CA 1.048 63.215 62.100 0.111 0.000 1.139 327 T CB -0.189 68.759 68.868 0.134 0.000 0.867 327 T HN 0.089 nan 8.240 nan 0.000 0.454 328 L N 1.692 122.907 121.223 -0.012 0.000 1.994 328 L HA 0.055 4.394 4.340 -0.001 0.000 0.208 328 L C 2.612 179.478 176.870 -0.008 0.000 1.071 328 L CA 2.072 56.904 54.840 -0.013 0.000 0.745 328 L CB -1.178 40.850 42.059 -0.052 0.000 0.892 328 L HN 0.205 nan 8.230 nan 0.000 0.431 329 A N -1.368 121.426 122.820 -0.044 0.000 1.883 329 A HA -0.306 4.014 4.320 -0.001 0.000 0.217 329 A C 2.336 179.944 177.584 0.040 0.000 1.186 329 A CA 2.007 54.026 52.037 -0.031 0.000 0.624 329 A CB -1.348 17.606 19.000 -0.077 0.000 0.822 329 A HN 0.652 nan 8.150 nan 0.000 0.444 330 Y N -0.260 120.038 120.300 -0.003 0.000 2.097 330 Y HA -0.191 4.358 4.550 -0.000 0.000 0.282 330 Y C 2.128 178.073 175.900 0.075 0.000 1.152 330 Y CA 1.966 60.124 58.100 0.097 0.000 1.136 330 Y CB -0.352 38.274 38.460 0.276 0.000 0.975 330 Y HN 0.262 nan 8.280 nan 0.000 0.498 331 L N 0.560 121.890 121.223 0.179 0.000 2.012 331 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 331 L C 2.440 179.297 176.870 -0.023 0.000 1.073 331 L CA 2.223 57.109 54.840 0.077 0.000 0.748 331 L CB -1.467 40.654 42.059 0.103 0.000 0.891 331 L HN 0.286 nan 8.230 nan 0.000 0.431 332 A N -1.005 121.799 122.820 -0.026 0.000 1.940 332 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 332 A C 2.112 179.653 177.584 -0.073 0.000 1.176 332 A CA 1.780 53.788 52.037 -0.049 0.000 0.631 332 A CB -0.641 18.330 19.000 -0.049 0.000 0.814 332 A HN 0.628 nan 8.150 nan 0.000 0.446 333 E N -0.750 119.388 120.200 -0.104 0.000 2.516 333 E HA 0.092 4.441 4.350 -0.001 0.000 0.199 333 E C 0.116 176.620 176.600 -0.161 0.000 1.069 333 E CA -0.034 56.289 56.400 -0.128 0.000 0.876 333 E CB -0.149 29.468 29.700 -0.140 0.000 0.843 333 E HN 0.627 nan 8.360 nan 0.000 0.530 334 L N -1.227 119.894 121.223 -0.170 0.000 2.464 334 L HA 0.481 4.821 4.340 -0.001 0.000 0.264 334 L C 0.320 177.145 176.870 -0.076 0.000 1.062 334 L CA -0.813 53.942 54.840 -0.141 0.000 0.935 334 L CB 1.367 43.318 42.059 -0.180 0.000 1.603 334 L HN -0.224 nan 8.230 nan 0.000 0.528 335 S N 0.000 115.668 115.700 -0.053 0.000 2.498 335 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 335 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 335 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517