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 1xom_1_B DATA FIRST_RESID 88 DATA SEQUENCE QEDVLAKELE DVNKWGLHVF RIAELSGNRP LTVIMHTIFQ ERDLLKTFKI DATA SEQUENCE PVDTLITYLM TLEDHYHADV AYHNNIHAAD VVQSTHVLLS TPALEAVFTD DATA SEQUENCE LEILAAIFAS AIHDVDHPGV SNQFLINTNS ELALMYNDSS VLENHHLAVG DATA SEQUENCE FKLLQEENCD IFQNLTKKQR QSLRKMVIDI VLATDMSKHM NLLADLKTMV DATA SEQUENCE ETKKVTXXXV LLLDNYSDRI QVLQNMVHCA DLSNPTKPLQ LYRQWTDRIM DATA SEQUENCE EEFFRQGDRE RERGMEISPM CDKHNASVEK SQVGFIDYIV HPLWETWADL DATA SEQUENCE VHPDAQDILD TLEDNREWYQ STIP 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 88 Q HA 0.000 nan 4.340 nan 0.000 0.214 88 Q C 0.000 176.001 176.000 0.002 0.000 1.003 88 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 88 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 89 E N 0.801 121.003 120.200 0.003 0.000 2.150 89 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 89 E C 0.696 177.298 176.600 0.004 0.000 0.985 89 E CA 1.374 57.776 56.400 0.004 0.000 0.814 89 E CB 0.207 29.910 29.700 0.005 0.000 0.752 89 E HN 0.301 nan 8.360 nan 0.000 0.466 90 D N -0.155 120.247 120.400 0.004 0.000 2.144 90 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 90 D C 1.946 178.250 176.300 0.005 0.000 0.978 90 D CA 0.643 54.646 54.000 0.004 0.000 0.833 90 D CB -0.006 40.796 40.800 0.004 0.000 0.961 90 D HN 0.007 nan 8.370 nan 0.000 0.470 91 V N 1.005 120.923 119.914 0.006 0.000 2.427 91 V HA -0.176 3.944 4.120 -0.001 0.000 0.248 91 V C 2.397 178.498 176.094 0.012 0.000 1.051 91 V CA 0.886 63.192 62.300 0.010 0.000 1.048 91 V CB -0.389 31.440 31.823 0.010 0.000 0.666 91 V HN 0.150 nan 8.190 nan 0.000 0.456 92 L N 1.257 122.484 121.223 0.007 0.000 2.046 92 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 92 L C 2.441 179.312 176.870 0.001 0.000 1.077 92 L CA 2.445 57.288 54.840 0.005 0.000 0.747 92 L CB -0.989 41.072 42.059 0.002 0.000 0.896 92 L HN 0.210 nan 8.230 nan 0.000 0.432 93 A N -0.766 122.054 122.820 0.000 0.000 1.933 93 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 93 A C 2.341 179.922 177.584 -0.005 0.000 1.175 93 A CA 1.814 53.849 52.037 -0.005 0.000 0.628 93 A CB -0.506 18.492 19.000 -0.003 0.000 0.814 93 A HN 0.514 nan 8.150 nan 0.000 0.444 94 K N -0.494 119.907 120.400 0.001 0.000 2.057 94 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 94 K C 1.872 178.471 176.600 -0.002 0.000 1.049 94 K CA 1.316 57.604 56.287 0.002 0.000 0.931 94 K CB -0.150 32.356 32.500 0.011 0.000 0.714 94 K HN 0.431 nan 8.250 nan 0.000 0.440 95 E N 0.935 121.139 120.200 0.006 0.000 2.150 95 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 95 E C 1.989 178.571 176.600 -0.029 0.000 0.985 95 E CA 0.818 57.218 56.400 -0.000 0.000 0.814 95 E CB -0.074 29.647 29.700 0.035 0.000 0.752 95 E HN 0.311 nan 8.360 nan 0.000 0.466 96 L N 0.797 122.007 121.223 -0.022 0.000 2.465 96 L HA -0.071 4.269 4.340 -0.001 0.000 0.224 96 L C 2.028 178.883 176.870 -0.025 0.000 1.145 96 L CA 0.441 55.264 54.840 -0.028 0.000 0.834 96 L CB -0.179 41.863 42.059 -0.028 0.000 0.944 96 L HN 0.047 nan 8.230 nan 0.000 0.451 97 E N 0.065 120.252 120.200 -0.022 0.000 2.265 97 E HA -0.193 4.157 4.350 -0.001 0.000 0.196 97 E C 0.509 177.101 176.600 -0.014 0.000 0.996 97 E CA 0.824 57.215 56.400 -0.015 0.000 0.832 97 E CB 0.070 29.762 29.700 -0.013 0.000 0.756 97 E HN 0.433 nan 8.360 nan 0.000 0.491 98 D N 0.030 120.409 120.400 -0.035 0.000 2.370 98 D HA -0.017 4.623 4.640 -0.001 0.000 0.230 98 D C 1.257 177.552 176.300 -0.008 0.000 1.143 98 D CA 0.020 53.997 54.000 -0.038 0.000 0.834 98 D CB 0.587 41.321 40.800 -0.110 0.000 0.944 98 D HN -0.038 nan 8.370 nan 0.000 0.504 99 V N 0.906 120.829 119.914 0.014 0.000 2.594 99 V HA -0.203 3.916 4.120 -0.001 0.000 0.253 99 V C 1.076 177.272 176.094 0.169 0.000 1.069 99 V CA 1.494 63.824 62.300 0.050 0.000 1.082 99 V CB -0.143 31.685 31.823 0.008 0.000 0.680 99 V HN 0.194 nan 8.190 nan 0.000 0.469 100 N N 0.290 119.086 118.700 0.160 0.000 2.383 100 N HA 0.102 4.842 4.740 -0.001 0.000 0.192 100 N C 0.122 175.699 175.510 0.112 0.000 1.141 100 N CA 0.315 53.463 53.050 0.163 0.000 0.851 100 N CB 0.158 38.717 38.487 0.121 0.000 0.976 100 N HN 0.564 nan 8.380 nan 0.000 0.465 101 K N -0.223 120.239 120.400 0.103 0.000 2.207 101 K HA 0.185 4.505 4.320 -0.001 0.000 0.255 101 K C -0.564 176.133 176.600 0.161 0.000 0.941 101 K CA -0.690 55.665 56.287 0.114 0.000 0.825 101 K CB 1.972 34.503 32.500 0.052 0.000 1.119 101 K HN 0.071 nan 8.250 nan 0.000 0.430 102 W N 1.854 123.143 121.300 -0.018 0.000 2.303 102 W HA 0.080 4.740 4.660 -0.001 0.000 0.318 102 W C 0.534 177.040 176.519 -0.022 0.000 1.362 102 W CA 1.400 58.731 57.345 -0.024 0.000 1.234 102 W CB 0.729 30.164 29.460 -0.041 0.000 1.248 102 W HN 0.999 nan 8.180 nan 0.000 0.546 103 G N 4.159 112.860 108.800 -0.164 0.000 2.154 103 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.186 103 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.186 103 G C -0.414 174.446 174.900 -0.066 0.000 1.000 103 G CA -0.262 44.794 45.100 -0.074 0.000 0.664 103 G HN 0.581 nan 8.290 nan 0.000 0.513 104 L N 1.483 122.636 121.223 -0.117 0.000 2.573 104 L HA 0.283 4.623 4.340 -0.001 0.000 0.290 104 L C 0.960 177.807 176.870 -0.039 0.000 1.247 104 L CA 0.433 55.192 54.840 -0.135 0.000 0.876 104 L CB -0.014 41.980 42.059 -0.107 0.000 1.123 104 L HN 0.363 nan 8.230 nan 0.000 0.505 105 H N 4.410 123.456 119.070 -0.040 0.000 3.195 105 H HA 0.049 4.604 4.556 -0.001 0.000 0.241 105 H C 1.164 176.449 175.328 -0.072 0.000 1.823 105 H CA -0.157 55.874 56.048 -0.029 0.000 1.466 105 H CB 0.451 30.207 29.762 -0.009 0.000 1.819 105 H HN 0.642 nan 8.280 nan 0.000 0.575 106 V N 1.883 121.764 119.914 -0.054 0.000 2.490 106 V HA -0.265 3.855 4.120 -0.001 0.000 0.250 106 V C 1.398 177.313 176.094 -0.297 0.000 1.061 106 V CA 1.727 63.895 62.300 -0.219 0.000 1.064 106 V CB -0.441 31.197 31.823 -0.308 0.000 0.670 106 V HN 0.543 nan 8.190 nan 0.000 0.461 107 F N 0.533 120.427 119.950 -0.094 0.000 2.206 107 F HA -0.002 4.524 4.527 -0.001 0.000 0.298 107 F C 2.552 178.295 175.800 -0.096 0.000 1.090 107 F CA 1.492 59.404 58.000 -0.147 0.000 1.323 107 F CB -0.587 38.271 39.000 -0.236 0.000 1.028 107 F HN 0.060 nan 8.300 nan 0.000 0.492 108 R N 0.270 120.828 120.500 0.097 0.000 2.075 108 R HA -0.105 4.235 4.340 -0.001 0.000 0.232 108 R C 2.224 178.539 176.300 0.026 0.000 1.126 108 R CA 1.526 57.654 56.100 0.047 0.000 0.963 108 R CB -0.681 29.649 30.300 0.050 0.000 0.858 108 R HN 0.305 nan 8.270 nan 0.000 0.435 109 I N 0.769 121.347 120.570 0.013 0.000 2.286 109 I HA -0.252 3.918 4.170 -0.001 0.000 0.248 109 I C 2.605 178.708 176.117 -0.024 0.000 1.115 109 I CA 1.085 62.379 61.300 -0.011 0.000 1.392 109 I CB -0.357 37.624 38.000 -0.031 0.000 1.065 109 I HN 0.191 nan 8.210 nan 0.000 0.418 110 A N 0.487 123.286 122.820 -0.035 0.000 1.908 110 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 110 A C 2.221 179.798 177.584 -0.012 0.000 1.181 110 A CA 1.827 53.845 52.037 -0.033 0.000 0.627 110 A CB -0.526 18.455 19.000 -0.032 0.000 0.818 110 A HN 0.454 nan 8.150 nan 0.000 0.445 111 E N -0.371 119.829 120.200 0.001 0.000 2.046 111 E HA -0.060 4.290 4.350 -0.001 0.000 0.190 111 E C 1.936 178.533 176.600 -0.004 0.000 0.982 111 E CA 0.941 57.340 56.400 -0.001 0.000 0.800 111 E CB -0.256 29.443 29.700 -0.001 0.000 0.756 111 E HN 0.597 nan 8.360 nan 0.000 0.449 112 L N 1.132 122.354 121.223 -0.002 0.000 2.191 112 L HA -0.130 4.209 4.340 -0.001 0.000 0.212 112 L C 2.381 179.249 176.870 -0.004 0.000 1.103 112 L CA 1.144 55.983 54.840 -0.002 0.000 0.769 112 L CB -0.271 41.790 42.059 0.003 0.000 0.908 112 L HN 0.149 nan 8.230 nan 0.000 0.438 113 S N -0.817 114.878 115.700 -0.008 0.000 2.575 113 S HA 0.202 4.672 4.470 -0.001 0.000 0.215 113 S C 1.323 175.917 174.600 -0.010 0.000 0.966 113 S CA 0.189 58.383 58.200 -0.009 0.000 0.911 113 S CB 0.232 63.423 63.200 -0.015 0.000 0.780 113 S HN 0.476 nan 8.310 nan 0.000 0.514 114 G N 2.092 110.887 108.800 -0.009 0.000 2.289 114 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.280 114 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.280 114 G C 0.178 175.071 174.900 -0.012 0.000 1.089 114 G CA 0.033 45.128 45.100 -0.010 0.000 0.939 114 G HN 0.961 nan 8.290 nan 0.000 0.499 115 N N -1.454 117.238 118.700 -0.013 0.000 2.754 115 N HA -0.191 4.549 4.740 -0.001 0.000 0.248 115 N C 0.810 176.306 175.510 -0.024 0.000 1.093 115 N CA 1.548 54.588 53.050 -0.016 0.000 0.699 115 N CB -0.309 38.173 38.487 -0.009 0.000 1.016 115 N HN 0.674 nan 8.380 nan 0.000 0.552 116 R N -0.509 119.973 120.500 -0.029 0.000 2.834 116 R HA 0.266 4.606 4.340 -0.001 0.000 0.362 116 R C -1.749 174.522 176.300 -0.048 0.000 1.147 116 R CA -1.034 55.044 56.100 -0.037 0.000 1.125 116 R CB 0.612 30.896 30.300 -0.028 0.000 1.361 116 R HN 0.339 nan 8.270 nan 0.000 0.598 117 P HA -0.155 nan 4.420 nan 0.000 0.217 117 P C 1.407 178.651 177.300 -0.093 0.000 1.150 117 P CA 0.603 63.654 63.100 -0.081 0.000 0.832 117 P CB 0.421 32.057 31.700 -0.107 0.000 0.787 118 L N -0.051 121.102 121.223 -0.116 0.000 2.056 118 L HA -0.077 4.262 4.340 -0.001 0.000 0.207 118 L C 2.285 179.107 176.870 -0.080 0.000 1.078 118 L CA 2.234 56.999 54.840 -0.125 0.000 0.749 118 L CB -1.718 40.234 42.059 -0.178 0.000 0.901 118 L HN -0.082 nan 8.230 nan 0.000 0.433 119 T N -0.704 113.810 114.554 -0.067 0.000 2.674 119 T HA -0.166 4.184 4.350 -0.001 0.000 0.265 119 T C 1.929 176.623 174.700 -0.008 0.000 1.039 119 T CA 2.077 64.146 62.100 -0.052 0.000 1.150 119 T CB -0.535 68.301 68.868 -0.053 0.000 0.864 119 T HN 0.400 nan 8.240 nan 0.000 0.427 120 V N -0.024 119.889 119.914 -0.002 0.000 2.453 120 V HA -0.002 4.118 4.120 -0.001 0.000 0.247 120 V C 2.229 178.332 176.094 0.016 0.000 1.048 120 V CA 1.279 63.598 62.300 0.031 0.000 1.049 120 V CB -0.976 30.853 31.823 0.010 0.000 0.672 120 V HN 0.459 nan 8.190 nan 0.000 0.457 121 I N -0.630 119.928 120.570 -0.019 0.000 2.286 121 I HA -0.136 4.033 4.170 -0.001 0.000 0.245 121 I C 2.875 178.987 176.117 -0.008 0.000 1.104 121 I CA 1.680 62.960 61.300 -0.034 0.000 1.397 121 I CB -0.293 37.671 38.000 -0.061 0.000 1.072 121 I HN 0.241 nan 8.210 nan 0.000 0.417 122 M N -0.260 119.344 119.600 0.006 0.000 2.086 122 M HA -0.246 4.234 4.480 -0.001 0.000 0.261 122 M C 2.511 178.866 176.300 0.091 0.000 1.067 122 M CA 1.845 57.171 55.300 0.043 0.000 1.116 122 M CB -1.393 31.176 32.600 -0.052 0.000 1.348 122 M HN 0.294 nan 8.290 nan 0.000 0.407 123 H N 0.449 119.476 119.070 -0.070 0.000 2.353 123 H HA -0.080 4.475 4.556 -0.001 0.000 0.300 123 H C 1.749 177.104 175.328 0.045 0.000 1.090 123 H CA 2.299 58.324 56.048 -0.038 0.000 1.327 123 H CB -0.377 29.356 29.762 -0.047 0.000 1.383 123 H HN 0.257 nan 8.280 nan 0.000 0.508 124 T N 0.676 115.204 114.554 -0.042 0.000 2.746 124 T HA -0.099 4.251 4.350 -0.001 0.000 0.267 124 T C 2.346 177.008 174.700 -0.063 0.000 1.039 124 T CA 1.581 63.613 62.100 -0.114 0.000 1.142 124 T CB -0.258 68.558 68.868 -0.087 0.000 0.866 124 T HN 0.284 nan 8.240 nan 0.000 0.444 125 I N -0.079 120.471 120.570 -0.034 0.000 2.315 125 I HA -0.092 4.077 4.170 -0.001 0.000 0.248 125 I C 1.939 178.105 176.117 0.080 0.000 1.117 125 I CA 1.113 62.339 61.300 -0.123 0.000 1.404 125 I CB -0.286 37.588 38.000 -0.210 0.000 1.071 125 I HN 0.138 nan 8.210 nan 0.000 0.419 126 F N 1.162 121.109 119.950 -0.006 0.000 2.186 126 F HA -0.207 4.320 4.527 -0.001 0.000 0.299 126 F C 2.641 178.473 175.800 0.053 0.000 1.090 126 F CA 1.394 59.436 58.000 0.071 0.000 1.307 126 F CB -0.650 38.430 39.000 0.134 0.000 1.019 126 F HN 0.093 nan 8.300 nan 0.000 0.489 127 Q N -0.528 119.371 119.800 0.165 0.000 2.079 127 Q HA -0.224 4.116 4.340 -0.001 0.000 0.200 127 Q C 2.099 178.120 176.000 0.036 0.000 0.974 127 Q CA 1.595 57.433 55.803 0.057 0.000 0.840 127 Q CB -0.264 28.430 28.738 -0.074 0.000 0.898 127 Q HN 0.304 nan 8.270 nan 0.000 0.430 128 E N 1.120 121.332 120.200 0.020 0.000 2.110 128 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 128 E C 1.359 177.995 176.600 0.061 0.000 0.988 128 E CA 1.220 57.641 56.400 0.035 0.000 0.804 128 E CB 0.155 29.875 29.700 0.034 0.000 0.745 128 E HN 0.137 nan 8.360 nan 0.000 0.458 129 R N -0.144 120.389 120.500 0.054 0.000 2.317 129 R HA 0.055 4.395 4.340 -0.001 0.000 0.208 129 R C 0.061 176.378 176.300 0.029 0.000 0.914 129 R CA 0.624 56.754 56.100 0.050 0.000 1.060 129 R CB 0.253 30.573 30.300 0.033 0.000 1.015 129 R HN 0.095 nan 8.270 nan 0.000 0.498 130 D N 0.145 120.568 120.400 0.039 0.000 2.945 130 D HA -0.184 4.455 4.640 -0.001 0.000 0.225 130 D C 0.496 176.824 176.300 0.046 0.000 1.158 130 D CA 0.475 54.500 54.000 0.041 0.000 0.805 130 D CB -1.074 39.738 40.800 0.020 0.000 1.098 130 D HN 0.250 nan 8.370 nan 0.000 0.426 131 L N -0.624 120.630 121.223 0.051 0.000 2.201 131 L HA -0.115 4.225 4.340 -0.001 0.000 0.212 131 L C 2.434 179.451 176.870 0.245 0.000 1.105 131 L CA 0.644 55.545 54.840 0.102 0.000 0.775 131 L CB -0.206 41.726 42.059 -0.213 0.000 0.913 131 L HN 0.186 nan 8.230 nan 0.000 0.440 132 L N -0.469 120.905 121.223 0.252 0.000 2.056 132 L HA -0.196 4.144 4.340 -0.001 0.000 0.207 132 L C 2.531 179.493 176.870 0.154 0.000 1.078 132 L CA 1.633 56.622 54.840 0.247 0.000 0.749 132 L CB -0.508 41.688 42.059 0.229 0.000 0.901 132 L HN 0.101 nan 8.230 nan 0.000 0.433 133 K N -0.975 119.482 120.400 0.094 0.000 2.031 133 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 133 K C 2.131 178.721 176.600 -0.017 0.000 1.049 133 K CA 1.669 57.979 56.287 0.039 0.000 0.939 133 K CB -0.395 32.117 32.500 0.020 0.000 0.717 133 K HN 0.232 nan 8.250 nan 0.000 0.438 134 T N 0.756 115.263 114.554 -0.080 0.000 2.684 134 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 134 T C 1.088 175.520 174.700 -0.445 0.000 1.036 134 T CA 1.382 63.296 62.100 -0.310 0.000 1.148 134 T CB -0.149 68.444 68.868 -0.458 0.000 0.863 134 T HN 0.086 nan 8.240 nan 0.000 0.436 135 F N 0.869 120.853 119.950 0.056 0.000 2.639 135 F HA 0.398 4.925 4.527 -0.000 0.000 0.302 135 F C 0.757 176.600 175.800 0.072 0.000 1.097 135 F CA -0.644 57.400 58.000 0.072 0.000 1.294 135 F CB -0.216 38.848 39.000 0.107 0.000 1.027 135 F HN -0.088 nan 8.300 nan 0.000 0.550 136 K N 1.191 121.687 120.400 0.160 0.000 3.278 136 K HA -0.214 4.106 4.320 -0.001 0.000 0.270 136 K C -0.411 176.265 176.600 0.126 0.000 0.955 136 K CA 0.385 56.741 56.287 0.116 0.000 0.723 136 K CB -1.914 30.637 32.500 0.085 0.000 1.382 136 K HN 0.355 nan 8.250 nan 0.000 0.461 137 I N 1.581 122.243 120.570 0.153 0.000 2.312 137 I HA 0.147 4.316 4.170 -0.001 0.000 0.291 137 I C -1.867 174.296 176.117 0.076 0.000 1.031 137 I CA -2.387 58.980 61.300 0.112 0.000 1.293 137 I CB 0.579 38.673 38.000 0.156 0.000 1.403 137 I HN -0.113 nan 8.210 nan 0.000 0.484 138 P HA -0.031 nan 4.420 nan 0.000 0.267 138 P C 0.894 178.198 177.300 0.008 0.000 1.205 138 P CA 0.012 63.127 63.100 0.025 0.000 0.765 138 P CB 1.080 32.786 31.700 0.011 0.000 0.828 139 V N 3.763 123.686 119.914 0.015 0.000 2.332 139 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 139 V C 1.771 177.816 176.094 -0.081 0.000 1.055 139 V CA 2.653 64.940 62.300 -0.022 0.000 1.038 139 V CB -0.888 30.945 31.823 0.017 0.000 0.651 139 V HN 0.686 nan 8.190 nan 0.000 0.450 140 D N -1.588 118.784 120.400 -0.048 0.000 2.144 140 D HA -0.203 4.437 4.640 -0.001 0.000 0.199 140 D C 1.932 178.201 176.300 -0.051 0.000 0.984 140 D CA 1.958 55.927 54.000 -0.051 0.000 0.834 140 D CB -0.760 40.025 40.800 -0.025 0.000 0.955 140 D HN 0.493 nan 8.370 nan 0.000 0.465 141 T N 1.145 115.674 114.554 -0.042 0.000 2.777 141 T HA -0.102 4.247 4.350 -0.001 0.000 0.266 141 T C 1.955 176.625 174.700 -0.051 0.000 1.040 141 T CA 0.861 62.939 62.100 -0.037 0.000 1.141 141 T CB -0.356 68.487 68.868 -0.042 0.000 0.868 141 T HN 0.062 nan 8.240 nan 0.000 0.444 142 L N 1.120 122.288 121.223 -0.092 0.000 2.017 142 L HA 0.023 4.362 4.340 -0.001 0.000 0.208 142 L C 2.149 178.939 176.870 -0.134 0.000 1.073 142 L CA 1.598 56.353 54.840 -0.141 0.000 0.745 142 L CB -0.626 41.314 42.059 -0.198 0.000 0.894 142 L HN 0.262 nan 8.230 nan 0.000 0.432 143 I N -1.156 119.307 120.570 -0.177 0.000 2.226 143 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 143 I C 2.202 178.265 176.117 -0.089 0.000 1.100 143 I CA 1.602 62.799 61.300 -0.173 0.000 1.374 143 I CB -0.712 37.169 38.000 -0.199 0.000 1.057 143 I HN 0.281 nan 8.210 nan 0.000 0.413 144 T N -0.047 114.476 114.554 -0.051 0.000 2.708 144 T HA -0.256 4.094 4.350 -0.001 0.000 0.266 144 T C 1.787 176.485 174.700 -0.003 0.000 1.037 144 T CA 1.624 63.712 62.100 -0.020 0.000 1.146 144 T CB -0.464 68.403 68.868 -0.000 0.000 0.865 144 T HN 0.362 nan 8.240 nan 0.000 0.435 145 Y N 1.677 121.929 120.300 -0.080 0.000 2.145 145 Y HA -0.044 4.506 4.550 -0.001 0.000 0.286 145 Y C 2.028 177.897 175.900 -0.052 0.000 1.145 145 Y CA 1.064 59.126 58.100 -0.065 0.000 1.148 145 Y CB -0.530 37.874 38.460 -0.094 0.000 0.981 145 Y HN 0.106 nan 8.280 nan 0.000 0.507 146 L N -0.663 120.496 121.223 -0.107 0.000 2.042 146 L HA -0.293 4.047 4.340 -0.001 0.000 0.210 146 L C 2.511 179.278 176.870 -0.172 0.000 1.076 146 L CA 1.395 56.137 54.840 -0.163 0.000 0.749 146 L CB -0.549 41.449 42.059 -0.102 0.000 0.893 146 L HN 0.323 nan 8.230 nan 0.000 0.432 147 M N -1.018 118.509 119.600 -0.122 0.000 2.159 147 M HA -0.149 4.330 4.480 -0.001 0.000 0.263 147 M C 2.321 178.578 176.300 -0.071 0.000 1.063 147 M CA 1.739 56.991 55.300 -0.080 0.000 1.110 147 M CB -1.269 31.297 32.600 -0.057 0.000 1.374 147 M HN 0.258 nan 8.290 nan 0.000 0.411 148 T N 1.542 116.029 114.554 -0.112 0.000 2.737 148 T HA -0.118 4.232 4.350 -0.001 0.000 0.265 148 T C 1.855 176.531 174.700 -0.040 0.000 1.038 148 T CA 1.100 63.165 62.100 -0.059 0.000 1.144 148 T CB -0.373 68.432 68.868 -0.105 0.000 0.866 148 T HN 0.222 nan 8.240 nan 0.000 0.434 149 L N 1.437 122.473 121.223 -0.311 0.000 2.012 149 L HA -0.055 4.285 4.340 -0.001 0.000 0.210 149 L C 2.445 179.351 176.870 0.060 0.000 1.073 149 L CA 2.009 56.695 54.840 -0.256 0.000 0.748 149 L CB -0.667 41.108 42.059 -0.473 0.000 0.891 149 L HN 0.268 nan 8.230 nan 0.000 0.431 150 E N -0.865 119.359 120.200 0.040 0.000 2.118 150 E HA -0.260 4.090 4.350 -0.001 0.000 0.195 150 E C 1.663 178.358 176.600 0.159 0.000 0.992 150 E CA 1.449 57.923 56.400 0.124 0.000 0.804 150 E CB -0.062 29.639 29.700 0.001 0.000 0.741 150 E HN 0.542 nan 8.360 nan 0.000 0.458 151 D N -0.559 119.894 120.400 0.088 0.000 2.218 151 D HA -0.133 4.506 4.640 -0.001 0.000 0.204 151 D C 1.088 177.360 176.300 -0.047 0.000 0.976 151 D CA 1.011 55.020 54.000 0.015 0.000 0.853 151 D CB -0.167 40.611 40.800 -0.037 0.000 0.939 151 D HN 0.389 nan 8.370 nan 0.000 0.481 152 H N -1.789 117.297 119.070 0.027 0.000 2.539 152 H HA 0.126 4.682 4.556 -0.001 0.000 0.267 152 H C -0.228 175.114 175.328 0.024 0.000 0.982 152 H CA -0.005 56.045 56.048 0.003 0.000 1.146 152 H CB -0.071 29.649 29.762 -0.070 0.000 1.382 152 H HN 0.123 nan 8.280 nan 0.000 0.577 153 Y N 0.738 121.135 120.300 0.161 0.000 2.309 153 Y HA 0.097 4.647 4.550 -0.000 0.000 0.327 153 Y C 0.707 176.755 175.900 0.247 0.000 1.172 153 Y CA -0.278 57.930 58.100 0.180 0.000 1.280 153 Y CB 0.513 39.018 38.460 0.074 0.000 1.234 153 Y HN 0.243 nan 8.280 nan 0.000 0.512 154 H N 1.875 121.062 119.070 0.195 0.000 2.690 154 H HA 0.214 4.770 4.556 -0.001 0.000 0.314 154 H C 0.429 175.828 175.328 0.117 0.000 1.069 154 H CA -0.038 56.086 56.048 0.127 0.000 1.436 154 H CB 1.451 31.289 29.762 0.127 0.000 1.462 154 H HN 0.958 nan 8.280 nan 0.000 0.511 155 A N 3.163 126.080 122.820 0.162 0.000 2.015 155 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 155 A C 1.532 179.178 177.584 0.103 0.000 1.163 155 A CA 1.471 53.570 52.037 0.103 0.000 0.646 155 A CB -0.096 18.932 19.000 0.047 0.000 0.806 155 A HN 0.815 nan 8.150 nan 0.000 0.448 156 D N -0.223 120.250 120.400 0.122 0.000 2.368 156 D HA 0.116 4.756 4.640 -0.001 0.000 0.218 156 D C 0.295 176.673 176.300 0.131 0.000 1.112 156 D CA 0.321 54.384 54.000 0.105 0.000 0.834 156 D CB -0.680 40.168 40.800 0.081 0.000 0.953 156 D HN 0.317 nan 8.370 nan 0.000 0.505 157 V N -2.586 117.429 119.914 0.167 0.000 2.427 157 V HA 0.758 4.877 4.120 -0.001 0.000 0.286 157 V C 1.345 177.520 176.094 0.136 0.000 1.034 157 V CA -0.450 61.947 62.300 0.161 0.000 0.893 157 V CB 1.147 33.083 31.823 0.188 0.000 0.982 157 V HN 0.003 nan 8.190 nan 0.000 0.452 158 A N 3.123 126.017 122.820 0.123 0.000 1.968 158 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 158 A C 1.717 179.384 177.584 0.139 0.000 1.169 158 A CA 1.889 53.990 52.037 0.106 0.000 0.638 158 A CB -0.510 18.540 19.000 0.084 0.000 0.812 158 A HN 1.197 nan 8.150 nan 0.000 0.446 159 Y N -1.243 119.057 120.300 0.000 0.000 2.569 159 Y HA 0.213 4.763 4.550 -0.001 0.000 0.278 159 Y C 0.844 176.616 175.900 -0.212 0.000 1.130 159 Y CA 0.427 58.473 58.100 -0.090 0.000 1.280 159 Y CB 0.300 38.591 38.460 -0.281 0.000 1.379 159 Y HN 0.348 nan 8.280 nan 0.000 0.508 160 H N 2.046 121.153 119.070 0.062 0.000 2.966 160 H HA 0.177 4.733 4.556 -0.000 0.000 0.217 160 H C -0.748 174.628 175.328 0.080 0.000 1.906 160 H CA -0.135 55.859 56.048 -0.089 0.000 1.351 160 H CB -0.915 28.521 29.762 -0.543 0.000 1.722 160 H HN 0.411 nan 8.280 nan 0.000 0.562 161 N N -0.987 117.796 118.700 0.139 0.000 3.002 161 N HA 0.036 4.776 4.740 -0.001 0.000 0.331 161 N C 1.038 176.479 175.510 -0.115 0.000 1.384 161 N CA -0.936 52.213 53.050 0.165 0.000 0.780 161 N CB 0.338 38.895 38.487 0.116 0.000 1.492 161 N HN 0.086 nan 8.380 nan 0.000 0.608 162 N N 0.137 118.717 118.700 -0.199 0.000 2.289 162 N HA -0.130 4.610 4.740 -0.001 0.000 0.184 162 N C 1.152 176.469 175.510 -0.321 0.000 1.016 162 N CA 1.227 53.993 53.050 -0.473 0.000 0.872 162 N CB -0.558 37.795 38.487 -0.223 0.000 0.973 162 N HN 0.690 nan 8.380 nan 0.000 0.433 163 I N 0.213 120.693 120.570 -0.150 0.000 2.286 163 I HA -0.208 3.962 4.170 -0.001 0.000 0.245 163 I C 2.586 178.680 176.117 -0.038 0.000 1.104 163 I CA 1.321 62.561 61.300 -0.100 0.000 1.397 163 I CB -0.546 37.417 38.000 -0.062 0.000 1.072 163 I HN 0.171 nan 8.210 nan 0.000 0.417 164 H N 1.648 120.630 119.070 -0.147 0.000 2.353 164 H HA -0.099 4.457 4.556 -0.001 0.000 0.300 164 H C 2.171 177.328 175.328 -0.285 0.000 1.090 164 H CA 1.698 57.533 56.048 -0.356 0.000 1.327 164 H CB -0.041 29.396 29.762 -0.542 0.000 1.383 164 H HN 0.260 nan 8.280 nan 0.000 0.508 165 A N 1.019 123.567 122.820 -0.453 0.000 1.883 165 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 165 A C 2.662 180.047 177.584 -0.331 0.000 1.186 165 A CA 1.987 53.750 52.037 -0.457 0.000 0.624 165 A CB -1.464 17.059 19.000 -0.795 0.000 0.822 165 A HN 0.642 nan 8.150 nan 0.000 0.444 166 A N -0.185 122.453 122.820 -0.303 0.000 1.933 166 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 166 A C 1.848 179.308 177.584 -0.207 0.000 1.175 166 A CA 2.219 54.129 52.037 -0.212 0.000 0.628 166 A CB -0.690 18.200 19.000 -0.184 0.000 0.814 166 A HN 0.565 nan 8.150 nan 0.000 0.444 167 D N -0.494 119.755 120.400 -0.251 0.000 2.117 167 D HA -0.115 4.524 4.640 -0.001 0.000 0.197 167 D C 1.770 177.878 176.300 -0.320 0.000 0.987 167 D CA 1.585 55.422 54.000 -0.272 0.000 0.829 167 D CB -0.102 40.529 40.800 -0.282 0.000 0.961 167 D HN 0.148 nan 8.370 nan 0.000 0.460 168 V N -0.179 119.500 119.914 -0.392 0.000 2.358 168 V HA -0.176 3.943 4.120 -0.001 0.000 0.246 168 V C 2.644 178.615 176.094 -0.205 0.000 1.047 168 V CA 1.114 63.206 62.300 -0.346 0.000 1.035 168 V CB -0.317 31.225 31.823 -0.468 0.000 0.658 168 V HN 0.142 nan 8.190 nan 0.000 0.452 169 V N -0.147 119.674 119.914 -0.156 0.000 2.255 169 V HA -0.320 3.800 4.120 -0.001 0.000 0.247 169 V C 2.544 178.632 176.094 -0.010 0.000 1.051 169 V CA 2.411 64.676 62.300 -0.058 0.000 1.018 169 V CB -0.641 31.158 31.823 -0.040 0.000 0.641 169 V HN 0.564 nan 8.190 nan 0.000 0.445 170 Q N -0.315 119.455 119.800 -0.049 0.000 2.119 170 Q HA -0.164 4.176 4.340 -0.001 0.000 0.201 170 Q C 2.384 178.410 176.000 0.043 0.000 0.972 170 Q CA 2.038 57.847 55.803 0.011 0.000 0.847 170 Q CB -0.098 28.607 28.738 -0.055 0.000 0.903 170 Q HN 0.666 nan 8.270 nan 0.000 0.433 171 S N -0.049 115.604 115.700 -0.078 0.000 2.368 171 S HA -0.092 4.377 4.470 -0.001 0.000 0.224 171 S C 1.970 176.665 174.600 0.158 0.000 1.029 171 S CA 1.555 59.727 58.200 -0.047 0.000 0.988 171 S CB -0.353 62.702 63.200 -0.243 0.000 0.838 171 S HN 0.448 nan 8.310 nan 0.000 0.462 172 T N 0.797 115.383 114.554 0.053 0.000 2.746 172 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 172 T C 1.728 176.490 174.700 0.104 0.000 1.039 172 T CA 1.836 63.960 62.100 0.040 0.000 1.142 172 T CB -0.468 68.388 68.868 -0.019 0.000 0.866 172 T HN 0.613 nan 8.240 nan 0.000 0.444 173 H N 0.869 119.968 119.070 0.049 0.000 2.352 173 H HA -0.033 4.522 4.556 -0.001 0.000 0.299 173 H C 1.964 177.356 175.328 0.108 0.000 1.097 173 H CA 1.535 57.623 56.048 0.066 0.000 1.311 173 H CB -0.572 29.224 29.762 0.057 0.000 1.377 173 H HN 0.154 nan 8.280 nan 0.000 0.504 174 V N 0.635 120.561 119.914 0.019 0.000 2.358 174 V HA -0.207 3.913 4.120 -0.001 0.000 0.246 174 V C 2.722 178.868 176.094 0.085 0.000 1.047 174 V CA 1.698 64.022 62.300 0.040 0.000 1.035 174 V CB -0.588 31.432 31.823 0.328 0.000 0.658 174 V HN 0.416 nan 8.190 nan 0.000 0.452 175 L N -0.730 120.591 121.223 0.163 0.000 2.131 175 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 175 L C 2.364 179.338 176.870 0.172 0.000 1.092 175 L CA 1.373 56.309 54.840 0.159 0.000 0.759 175 L CB -0.494 41.598 42.059 0.055 0.000 0.903 175 L HN 0.312 nan 8.230 nan 0.000 0.435 176 L N -0.940 120.341 121.223 0.096 0.000 2.201 176 L HA -0.141 4.199 4.340 -0.001 0.000 0.212 176 L C 2.205 179.137 176.870 0.104 0.000 1.105 176 L CA 0.781 55.687 54.840 0.111 0.000 0.775 176 L CB -0.214 41.880 42.059 0.058 0.000 0.913 176 L HN 0.165 nan 8.230 nan 0.000 0.440 177 S N -1.163 114.549 115.700 0.020 0.000 2.593 177 S HA -0.009 4.460 4.470 -0.001 0.000 0.217 177 S C 0.845 175.465 174.600 0.033 0.000 0.966 177 S CA 0.134 58.333 58.200 -0.001 0.000 0.914 177 S CB -0.477 62.666 63.200 -0.095 0.000 0.776 177 S HN 0.533 nan 8.310 nan 0.000 0.523 178 T N 1.384 115.985 114.554 0.078 0.000 2.908 178 T HA 0.110 4.459 4.350 -0.001 0.000 0.301 178 T C -1.876 172.844 174.700 0.032 0.000 1.019 178 T CA -1.185 60.953 62.100 0.065 0.000 1.152 178 T CB 0.510 69.449 68.868 0.118 0.000 0.966 178 T HN -0.061 nan 8.240 nan 0.000 0.540 179 P HA -0.129 nan 4.420 nan 0.000 0.217 179 P C 1.590 178.876 177.300 -0.023 0.000 1.151 179 P CA 1.504 64.598 63.100 -0.011 0.000 0.849 179 P CB -0.228 31.459 31.700 -0.022 0.000 0.787 180 A N -1.344 121.453 122.820 -0.039 0.000 2.172 180 A HA -0.056 4.263 4.320 -0.001 0.000 0.216 180 A C 1.778 179.319 177.584 -0.072 0.000 1.154 180 A CA 1.054 53.051 52.037 -0.067 0.000 0.701 180 A CB -1.167 17.770 19.000 -0.106 0.000 0.789 180 A HN 0.198 nan 8.150 nan 0.000 0.465 181 L N -0.599 120.607 121.223 -0.028 0.000 2.910 181 L HA 0.201 4.540 4.340 -0.001 0.000 0.252 181 L C 0.503 177.366 176.870 -0.012 0.000 1.195 181 L CA -0.302 54.524 54.840 -0.024 0.000 1.003 181 L CB 0.095 42.228 42.059 0.122 0.000 1.328 181 L HN 0.362 nan 8.230 nan 0.000 0.540 182 E N 1.467 121.659 120.200 -0.013 0.000 2.480 182 E HA 0.125 4.474 4.350 -0.001 0.000 0.258 182 E C 1.150 177.736 176.600 -0.024 0.000 0.984 182 E CA 0.787 57.186 56.400 -0.002 0.000 0.930 182 E CB 0.512 30.207 29.700 -0.007 0.000 0.936 182 E HN 0.326 nan 8.360 nan 0.000 0.466 183 A N 2.829 125.648 122.820 -0.002 0.000 3.153 183 A HA -0.239 4.081 4.320 -0.001 0.000 0.265 183 A C 1.193 178.740 177.584 -0.061 0.000 1.212 183 A CA 1.121 53.150 52.037 -0.013 0.000 1.018 183 A CB -2.065 16.923 19.000 -0.020 0.000 1.130 183 A HN 0.487 nan 8.150 nan 0.000 0.873 184 V N -1.632 118.197 119.914 -0.141 0.000 2.323 184 V HA 0.054 4.174 4.120 -0.001 0.000 0.244 184 V C 1.256 177.119 176.094 -0.385 0.000 1.041 184 V CA 1.956 64.047 62.300 -0.348 0.000 1.025 184 V CB -0.433 31.021 31.823 -0.614 0.000 0.656 184 V HN 0.525 nan 8.190 nan 0.000 0.451 185 F N 0.704 120.674 119.950 0.033 0.000 2.397 185 F HA 0.465 4.991 4.527 -0.001 0.000 0.331 185 F C 1.013 176.845 175.800 0.053 0.000 1.090 185 F CA -0.978 57.051 58.000 0.047 0.000 1.065 185 F CB 0.719 39.753 39.000 0.057 0.000 1.184 185 F HN -0.022 nan 8.300 nan 0.000 0.499 186 T N -2.059 112.654 114.554 0.265 0.000 2.766 186 T HA 0.099 4.448 4.350 -0.001 0.000 0.295 186 T C 0.779 175.599 174.700 0.200 0.000 1.024 186 T CA -0.708 61.502 62.100 0.182 0.000 1.018 186 T CB 0.738 69.701 68.868 0.158 0.000 1.002 186 T HN 0.499 nan 8.240 nan 0.000 0.532 187 D N -0.037 120.474 120.400 0.185 0.000 2.144 187 D HA -0.072 4.567 4.640 -0.001 0.000 0.199 187 D C 1.870 178.404 176.300 0.391 0.000 0.984 187 D CA 0.707 54.858 54.000 0.253 0.000 0.834 187 D CB -0.252 40.637 40.800 0.148 0.000 0.955 187 D HN 0.397 nan 8.370 nan 0.000 0.465 188 L N 1.106 122.551 121.223 0.369 0.000 2.093 188 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 188 L C 1.964 178.869 176.870 0.058 0.000 1.085 188 L CA 1.582 56.532 54.840 0.183 0.000 0.755 188 L CB -0.215 41.932 42.059 0.148 0.000 0.904 188 L HN -0.084 nan 8.230 nan 0.000 0.435 189 E N -0.567 119.701 120.200 0.114 0.000 2.072 189 E HA -0.200 4.149 4.350 -0.001 0.000 0.191 189 E C 2.249 178.844 176.600 -0.008 0.000 0.985 189 E CA 1.476 57.919 56.400 0.072 0.000 0.801 189 E CB -0.141 29.661 29.700 0.170 0.000 0.750 189 E HN 0.514 nan 8.360 nan 0.000 0.452 190 I N 0.672 121.267 120.570 0.042 0.000 2.179 190 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 190 I C 2.391 178.509 176.117 0.002 0.000 1.088 190 I CA 0.578 61.886 61.300 0.015 0.000 1.357 190 I CB -0.134 37.915 38.000 0.081 0.000 1.051 190 I HN 0.151 nan 8.210 nan 0.000 0.409 191 L N 1.122 122.342 121.223 -0.006 0.000 2.042 191 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 191 L C 2.547 179.439 176.870 0.036 0.000 1.076 191 L CA 2.197 57.001 54.840 -0.060 0.000 0.749 191 L CB -0.812 41.081 42.059 -0.278 0.000 0.893 191 L HN 0.210 nan 8.230 nan 0.000 0.432 192 A N -0.502 122.313 122.820 -0.008 0.000 1.883 192 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 192 A C 2.459 180.105 177.584 0.103 0.000 1.186 192 A CA 2.045 54.112 52.037 0.050 0.000 0.624 192 A CB -1.261 17.748 19.000 0.015 0.000 0.822 192 A HN 0.590 nan 8.150 nan 0.000 0.444 193 A N -0.317 122.517 122.820 0.024 0.000 1.902 193 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 193 A C 2.132 179.743 177.584 0.046 0.000 1.181 193 A CA 1.549 53.580 52.037 -0.009 0.000 0.623 193 A CB -0.563 18.373 19.000 -0.107 0.000 0.818 193 A HN 0.506 nan 8.150 nan 0.000 0.443 194 I N -2.163 118.466 120.570 0.098 0.000 2.286 194 I HA -0.161 4.009 4.170 -0.001 0.000 0.245 194 I C 2.318 178.578 176.117 0.238 0.000 1.104 194 I CA 1.254 62.648 61.300 0.157 0.000 1.397 194 I CB -0.302 37.803 38.000 0.176 0.000 1.072 194 I HN 0.422 nan 8.210 nan 0.000 0.417 195 F N 1.936 121.987 119.950 0.168 0.000 2.134 195 F HA -0.214 4.313 4.527 -0.001 0.000 0.299 195 F C 2.479 178.346 175.800 0.110 0.000 1.097 195 F CA 1.364 59.481 58.000 0.195 0.000 1.264 195 F CB -0.352 38.803 39.000 0.259 0.000 1.001 195 F HN -0.000 nan 8.300 nan 0.000 0.479 196 A N -0.444 122.435 122.820 0.099 0.000 1.883 196 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 196 A C 2.374 179.938 177.584 -0.034 0.000 1.186 196 A CA 2.193 54.224 52.037 -0.010 0.000 0.624 196 A CB -1.337 17.697 19.000 0.056 0.000 0.822 196 A HN 0.440 nan 8.150 nan 0.000 0.444 197 S N -0.194 115.494 115.700 -0.020 0.000 2.368 197 S HA -0.058 4.411 4.470 -0.001 0.000 0.225 197 S C 2.279 176.917 174.600 0.062 0.000 1.030 197 S CA 1.225 59.402 58.200 -0.038 0.000 0.999 197 S CB -0.474 62.685 63.200 -0.070 0.000 0.844 197 S HN 0.816 nan 8.310 nan 0.000 0.459 198 A N 1.668 124.479 122.820 -0.015 0.000 1.930 198 A HA -0.007 4.313 4.320 -0.001 0.000 0.217 198 A C 2.060 179.636 177.584 -0.013 0.000 1.175 198 A CA 1.426 53.444 52.037 -0.032 0.000 0.627 198 A CB -0.668 18.309 19.000 -0.038 0.000 0.815 198 A HN 0.689 nan 8.150 nan 0.000 0.443 199 I N -3.112 117.359 120.570 -0.165 0.000 3.883 199 I HA 0.061 4.230 4.170 -0.001 0.000 0.326 199 I C 1.906 177.957 176.117 -0.111 0.000 1.283 199 I CA 0.702 61.893 61.300 -0.181 0.000 1.161 199 I CB -0.498 37.225 38.000 -0.461 0.000 1.012 199 I HN 0.481 nan 8.210 nan 0.000 0.421 200 H N 0.630 119.646 119.070 -0.089 0.000 2.489 200 H HA -0.109 4.447 4.556 -0.001 0.000 0.295 200 H C 0.106 175.300 175.328 -0.223 0.000 1.082 200 H CA 1.494 57.499 56.048 -0.071 0.000 1.295 200 H CB -0.149 29.598 29.762 -0.024 0.000 1.380 200 H HN 0.402 nan 8.280 nan 0.000 0.548 201 D N 1.054 120.923 120.400 -0.884 0.000 2.599 201 D HA 0.122 4.762 4.640 -0.001 0.000 0.249 201 D C -0.158 175.642 176.300 -0.834 0.000 1.313 201 D CA -0.284 53.053 54.000 -1.105 0.000 0.815 201 D CB 0.840 41.395 40.800 -0.408 0.000 1.077 201 D HN 0.115 nan 8.370 nan 0.000 0.492 202 V N 1.398 120.830 119.914 -0.804 0.000 2.673 202 V HA -0.004 4.115 4.120 -0.001 0.000 0.303 202 V C 0.695 176.579 176.094 -0.351 0.000 1.046 202 V CA 0.741 62.402 62.300 -1.065 0.000 1.126 202 V CB 0.814 32.220 31.823 -0.696 0.000 0.934 202 V HN 0.356 nan 8.190 nan 0.000 0.487 203 D N 3.036 123.261 120.400 -0.292 0.000 2.945 203 D HA -0.219 4.421 4.640 -0.001 0.000 0.225 203 D C 0.131 176.434 176.300 0.005 0.000 1.158 203 D CA 1.239 55.284 54.000 0.075 0.000 0.805 203 D CB -1.514 39.417 40.800 0.219 0.000 1.098 203 D HN 0.877 nan 8.370 nan 0.000 0.426 204 H N 0.055 119.024 119.070 -0.169 0.000 2.929 204 H HA 0.153 4.709 4.556 -0.000 0.000 0.317 204 H C -1.506 173.569 175.328 -0.421 0.000 1.031 204 H CA -0.450 55.543 56.048 -0.092 0.000 1.466 204 H CB 1.297 31.038 29.762 -0.034 0.000 1.482 204 H HN 0.124 nan 8.280 nan 0.000 0.561 205 P HA 0.074 nan 4.420 nan 0.000 0.249 205 P C 0.648 177.998 177.300 0.085 0.000 1.229 205 P CA 1.144 64.190 63.100 -0.090 0.000 0.788 205 P CB 0.529 32.206 31.700 -0.039 0.000 1.072 206 G N -0.211 108.783 108.800 0.323 0.000 2.141 206 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.242 206 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.242 206 G C 0.034 174.987 174.900 0.088 0.000 0.982 206 G CA 0.098 45.336 45.100 0.230 0.000 0.662 206 G HN 0.564 nan 8.290 nan 0.000 0.527 207 V N -2.011 117.917 119.914 0.024 0.000 3.040 207 V HA 0.960 5.080 4.120 -0.001 0.000 0.312 207 V C 0.546 176.611 176.094 -0.049 0.000 1.115 207 V CA -0.120 62.080 62.300 -0.165 0.000 0.998 207 V CB 1.584 33.113 31.823 -0.490 0.000 1.042 207 V HN 1.411 nan 8.190 nan 0.000 0.433 208 S N 1.561 117.229 115.700 -0.054 0.000 2.624 208 S HA 0.296 4.765 4.470 -0.001 0.000 0.263 208 S C 0.757 175.373 174.600 0.027 0.000 1.287 208 S CA -0.125 58.069 58.200 -0.011 0.000 0.990 208 S CB 0.645 63.815 63.200 -0.050 0.000 0.950 208 S HN 0.807 nan 8.310 nan 0.000 0.561 209 N N 0.789 119.490 118.700 0.001 0.000 2.104 209 N HA -0.143 4.596 4.740 -0.001 0.000 0.190 209 N C 1.737 177.260 175.510 0.022 0.000 1.024 209 N CA 1.557 54.605 53.050 -0.003 0.000 0.853 209 N CB -0.787 37.696 38.487 -0.006 0.000 1.008 209 N HN 0.767 nan 8.380 nan 0.000 0.424 210 Q N 0.051 119.868 119.800 0.028 0.000 2.124 210 Q HA -0.039 4.301 4.340 -0.001 0.000 0.202 210 Q C 1.844 177.865 176.000 0.034 0.000 0.977 210 Q CA 1.125 56.940 55.803 0.021 0.000 0.850 210 Q CB -0.548 28.198 28.738 0.013 0.000 0.901 210 Q HN 0.411 nan 8.270 nan 0.000 0.429 211 F N -0.216 119.694 119.950 -0.068 0.000 2.134 211 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 211 F C 1.510 177.279 175.800 -0.052 0.000 1.097 211 F CA 1.303 59.266 58.000 -0.062 0.000 1.264 211 F CB -0.122 38.834 39.000 -0.072 0.000 1.001 211 F HN 0.094 nan 8.300 nan 0.000 0.479 212 L N -0.144 121.152 121.223 0.121 0.000 2.083 212 L HA -0.224 4.115 4.340 -0.001 0.000 0.209 212 L C 2.406 179.226 176.870 -0.084 0.000 1.083 212 L CA 1.273 56.123 54.840 0.016 0.000 0.752 212 L CB -0.619 41.462 42.059 0.037 0.000 0.899 212 L HN 0.215 nan 8.230 nan 0.000 0.433 213 I N -0.291 120.239 120.570 -0.067 0.000 2.233 213 I HA -0.229 3.940 4.170 -0.001 0.000 0.243 213 I C 2.082 178.132 176.117 -0.111 0.000 1.093 213 I CA 0.924 62.184 61.300 -0.068 0.000 1.380 213 I CB -0.317 37.660 38.000 -0.037 0.000 1.067 213 I HN 0.292 nan 8.210 nan 0.000 0.413 214 N N 0.358 118.966 118.700 -0.155 0.000 2.309 214 N HA -0.124 4.616 4.740 -0.001 0.000 0.182 214 N C 1.659 177.023 175.510 -0.242 0.000 1.018 214 N CA 1.834 54.775 53.050 -0.182 0.000 0.876 214 N CB -0.479 37.894 38.487 -0.189 0.000 0.972 214 N HN 0.442 nan 8.380 nan 0.000 0.434 215 T N -2.131 112.212 114.554 -0.352 0.000 3.122 215 T HA 0.127 4.476 4.350 -0.001 0.000 0.250 215 T C 0.188 174.775 174.700 -0.188 0.000 1.067 215 T CA -0.438 61.460 62.100 -0.336 0.000 0.966 215 T CB -0.190 68.346 68.868 -0.554 0.000 1.002 215 T HN 0.058 nan 8.240 nan 0.000 0.542 216 N N 2.209 120.823 118.700 -0.143 0.000 2.727 216 N HA -0.166 4.574 4.740 -0.001 0.000 0.249 216 N C 0.127 175.592 175.510 -0.076 0.000 1.048 216 N CA 1.032 54.027 53.050 -0.091 0.000 0.714 216 N CB -1.854 36.589 38.487 -0.075 0.000 0.959 216 N HN 0.895 nan 8.380 nan 0.000 0.544 217 S N -0.850 114.802 115.700 -0.079 0.000 2.589 217 S HA 0.138 4.608 4.470 -0.001 0.000 0.265 217 S C 1.352 175.925 174.600 -0.046 0.000 1.342 217 S CA -0.276 57.893 58.200 -0.052 0.000 1.005 217 S CB 1.343 64.523 63.200 -0.033 0.000 0.909 217 S HN 0.290 nan 8.310 nan 0.000 0.555 218 E N 0.520 120.694 120.200 -0.043 0.000 2.085 218 E HA -0.123 4.226 4.350 -0.001 0.000 0.194 218 E C 1.839 178.397 176.600 -0.069 0.000 0.994 218 E CA 1.374 57.741 56.400 -0.054 0.000 0.801 218 E CB -0.402 29.268 29.700 -0.049 0.000 0.743 218 E HN 0.606 nan 8.360 nan 0.000 0.453 219 L N 0.330 121.515 121.223 -0.064 0.000 2.046 219 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 219 L C 2.519 179.410 176.870 0.036 0.000 1.077 219 L CA 1.040 55.860 54.840 -0.035 0.000 0.747 219 L CB -0.377 41.632 42.059 -0.084 0.000 0.896 219 L HN 0.170 nan 8.230 nan 0.000 0.432 220 A N -0.275 122.547 122.820 0.004 0.000 1.930 220 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 220 A C 2.219 179.802 177.584 -0.001 0.000 1.175 220 A CA 1.215 53.261 52.037 0.016 0.000 0.627 220 A CB -0.552 18.439 19.000 -0.015 0.000 0.815 220 A HN 0.348 nan 8.150 nan 0.000 0.443 221 L N -1.329 119.872 121.223 -0.036 0.000 2.056 221 L HA -0.141 4.199 4.340 -0.001 0.000 0.207 221 L C 2.782 179.597 176.870 -0.091 0.000 1.078 221 L CA 1.623 56.431 54.840 -0.053 0.000 0.749 221 L CB -0.348 41.676 42.059 -0.058 0.000 0.901 221 L HN 0.562 nan 8.230 nan 0.000 0.433 222 M N -1.197 118.309 119.600 -0.156 0.000 2.117 222 M HA -0.245 4.234 4.480 -0.001 0.000 0.262 222 M C 1.313 177.366 176.300 -0.411 0.000 1.065 222 M CA 1.957 57.054 55.300 -0.339 0.000 1.114 222 M CB 0.037 32.323 32.600 -0.522 0.000 1.361 222 M HN 0.129 nan 8.290 nan 0.000 0.408 223 Y N 0.733 121.020 120.300 -0.021 0.000 2.524 223 Y HA 0.260 4.810 4.550 -0.001 0.000 0.266 223 Y C 0.334 176.226 175.900 -0.013 0.000 1.180 223 Y CA -0.561 57.531 58.100 -0.013 0.000 1.244 223 Y CB -0.265 38.184 38.460 -0.017 0.000 1.125 223 Y HN 0.359 nan 8.280 nan 0.000 0.524 224 N N 1.360 120.105 118.700 0.076 0.000 2.727 224 N HA -0.242 4.498 4.740 -0.001 0.000 0.249 224 N C -0.655 174.886 175.510 0.051 0.000 1.048 224 N CA 1.372 54.450 53.050 0.046 0.000 0.714 224 N CB -1.114 37.396 38.487 0.039 0.000 0.959 224 N HN 0.472 nan 8.380 nan 0.000 0.544 225 D N -2.422 118.010 120.400 0.053 0.000 3.070 225 D HA -0.161 4.479 4.640 -0.001 0.000 0.220 225 D C -0.707 175.613 176.300 0.034 0.000 1.176 225 D CA 1.564 55.584 54.000 0.033 0.000 0.924 225 D CB -1.429 39.379 40.800 0.013 0.000 1.124 225 D HN 0.490 nan 8.370 nan 0.000 0.411 226 S N -0.316 115.415 115.700 0.052 0.000 2.498 226 S HA 0.425 4.895 4.470 -0.001 0.000 0.324 226 S C 0.320 174.924 174.600 0.007 0.000 1.071 226 S CA -0.453 57.768 58.200 0.035 0.000 1.113 226 S CB 1.959 65.187 63.200 0.047 0.000 0.976 226 S HN 0.161 nan 8.310 nan 0.000 0.462 227 S N 1.419 117.110 115.700 -0.014 0.000 3.477 227 S HA -0.138 4.332 4.470 -0.001 0.000 0.371 227 S C 1.394 175.910 174.600 -0.139 0.000 0.965 227 S CA 0.379 58.548 58.200 -0.052 0.000 1.239 227 S CB -1.617 61.557 63.200 -0.044 0.000 0.918 227 S HN 0.632 nan 8.310 nan 0.000 0.498 228 V N 0.646 120.499 119.914 -0.102 0.000 2.231 228 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 228 V C 2.239 178.162 176.094 -0.284 0.000 1.054 228 V CA 2.516 64.740 62.300 -0.127 0.000 1.015 228 V CB -0.455 31.355 31.823 -0.021 0.000 0.638 228 V HN 0.693 nan 8.190 nan 0.000 0.444 229 L N -0.669 120.393 121.223 -0.269 0.000 2.109 229 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 229 L C 2.612 179.074 176.870 -0.680 0.000 1.086 229 L CA 1.299 55.850 54.840 -0.481 0.000 0.760 229 L CB -0.499 41.303 42.059 -0.428 0.000 0.910 229 L HN 0.335 nan 8.230 nan 0.000 0.437 230 E N -0.026 120.000 120.200 -0.290 0.000 2.110 230 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 230 E C 1.960 178.452 176.600 -0.181 0.000 0.988 230 E CA 0.903 57.254 56.400 -0.080 0.000 0.804 230 E CB -0.199 29.522 29.700 0.035 0.000 0.745 230 E HN 0.343 nan 8.360 nan 0.000 0.458 231 N N -0.102 118.381 118.700 -0.361 0.000 2.120 231 N HA -0.177 4.562 4.740 -0.001 0.000 0.188 231 N C 1.797 177.050 175.510 -0.427 0.000 1.024 231 N CA 1.216 53.975 53.050 -0.484 0.000 0.852 231 N CB -0.245 37.629 38.487 -1.022 0.000 1.003 231 N HN 0.264 nan 8.380 nan 0.000 0.424 232 H N 0.838 119.543 119.070 -0.608 0.000 2.353 232 H HA -0.053 4.502 4.556 -0.001 0.000 0.300 232 H C 1.817 177.058 175.328 -0.144 0.000 1.090 232 H CA 1.746 57.638 56.048 -0.260 0.000 1.327 232 H CB -0.118 29.499 29.762 -0.242 0.000 1.383 232 H HN 0.293 nan 8.280 nan 0.000 0.508 233 H N -0.072 118.893 119.070 -0.176 0.000 2.352 233 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 233 H C 2.629 177.841 175.328 -0.193 0.000 1.097 233 H CA 1.472 57.388 56.048 -0.220 0.000 1.311 233 H CB -0.576 29.109 29.762 -0.129 0.000 1.377 233 H HN 0.352 nan 8.280 nan 0.000 0.504 234 L N 0.160 121.389 121.223 0.010 0.000 2.017 234 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 234 L C 2.879 179.830 176.870 0.136 0.000 1.073 234 L CA 1.060 55.923 54.840 0.039 0.000 0.745 234 L CB -0.512 41.647 42.059 0.166 0.000 0.894 234 L HN 0.226 nan 8.230 nan 0.000 0.432 235 A N -0.552 122.338 122.820 0.116 0.000 1.908 235 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 235 A C 2.308 179.941 177.584 0.082 0.000 1.181 235 A CA 1.994 54.131 52.037 0.167 0.000 0.627 235 A CB -0.846 18.265 19.000 0.185 0.000 0.818 235 A HN 0.214 nan 8.150 nan 0.000 0.445 236 V N -0.239 119.614 119.914 -0.100 0.000 2.307 236 V HA -0.130 3.990 4.120 -0.001 0.000 0.245 236 V C 2.839 178.886 176.094 -0.079 0.000 1.045 236 V CA 1.857 64.070 62.300 -0.145 0.000 1.024 236 V CB -1.460 30.183 31.823 -0.301 0.000 0.651 236 V HN 0.606 nan 8.190 nan 0.000 0.449 237 G N -0.670 108.071 108.800 -0.098 0.000 2.440 237 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 237 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 237 G C 1.445 176.422 174.900 0.128 0.000 1.154 237 G CA 0.884 45.940 45.100 -0.075 0.000 0.767 237 G HN 0.447 nan 8.290 nan 0.000 0.552 238 F N 0.881 120.963 119.950 0.221 0.000 2.187 238 F HA 0.156 4.683 4.527 -0.000 0.000 0.295 238 F C 2.468 178.366 175.800 0.163 0.000 1.091 238 F CA 1.202 59.343 58.000 0.235 0.000 1.308 238 F CB -0.242 38.858 39.000 0.167 0.000 1.030 238 F HN 0.052 nan 8.300 nan 0.000 0.487 239 K N 1.087 121.656 120.400 0.282 0.000 2.103 239 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 239 K C 1.771 178.453 176.600 0.138 0.000 1.048 239 K CA 1.449 57.835 56.287 0.165 0.000 0.930 239 K CB -0.709 31.847 32.500 0.093 0.000 0.716 239 K HN 0.291 nan 8.250 nan 0.000 0.444 240 L N 0.377 121.683 121.223 0.138 0.000 2.275 240 L HA -0.080 4.260 4.340 -0.001 0.000 0.215 240 L C 1.978 179.030 176.870 0.303 0.000 1.119 240 L CA 0.544 55.462 54.840 0.131 0.000 0.790 240 L CB -0.350 41.697 42.059 -0.019 0.000 0.919 240 L HN 0.158 nan 8.230 nan 0.000 0.443 241 L N -0.642 120.783 121.223 0.337 0.000 2.265 241 L HA -0.207 4.132 4.340 -0.001 0.000 0.215 241 L C 2.223 179.164 176.870 0.119 0.000 1.117 241 L CA 1.032 55.976 54.840 0.174 0.000 0.782 241 L CB -0.374 41.750 42.059 0.108 0.000 0.914 241 L HN 0.374 nan 8.230 nan 0.000 0.441 242 Q N -0.668 119.206 119.800 0.123 0.000 2.425 242 Q HA 0.028 4.367 4.340 -0.001 0.000 0.204 242 Q C 0.219 176.262 176.000 0.070 0.000 0.933 242 Q CA 0.023 55.876 55.803 0.083 0.000 0.939 242 Q CB 0.329 29.114 28.738 0.078 0.000 1.044 242 Q HN 0.404 nan 8.270 nan 0.000 0.513 243 E N 1.536 121.786 120.200 0.082 0.000 2.392 243 E HA 0.011 4.361 4.350 -0.001 0.000 0.256 243 E C -0.383 176.251 176.600 0.056 0.000 1.145 243 E CA -0.069 56.370 56.400 0.065 0.000 0.929 243 E CB 0.502 30.242 29.700 0.066 0.000 0.998 243 E HN 0.157 nan 8.360 nan 0.000 0.442 244 E N 1.542 121.768 120.200 0.043 0.000 2.480 244 E HA -0.181 4.169 4.350 -0.001 0.000 0.258 244 E C 0.112 176.731 176.600 0.032 0.000 0.984 244 E CA 0.443 56.862 56.400 0.033 0.000 0.930 244 E CB -0.117 29.599 29.700 0.025 0.000 0.936 244 E HN 0.546 nan 8.360 nan 0.000 0.466 245 N N 3.055 121.770 118.700 0.025 0.000 2.735 245 N HA -0.242 4.498 4.740 -0.001 0.000 0.248 245 N C -0.343 175.183 175.510 0.027 0.000 1.083 245 N CA 0.314 53.374 53.050 0.017 0.000 0.703 245 N CB -1.078 37.416 38.487 0.011 0.000 1.005 245 N HN 0.463 nan 8.380 nan 0.000 0.550 246 C N -0.610 118.716 119.300 0.045 0.000 3.336 246 C HA 0.152 4.612 4.460 -0.001 0.000 0.291 246 C C 0.581 175.561 174.990 -0.017 0.000 1.363 246 C CA -0.320 58.755 59.018 0.095 0.000 1.737 246 C CB -0.352 27.508 27.740 0.200 0.000 2.274 246 C HN 0.446 nan 8.230 nan 0.000 0.663 247 D N 2.039 122.405 120.400 -0.057 0.000 2.470 247 D HA 0.132 4.772 4.640 -0.001 0.000 0.226 247 D C 1.313 177.471 176.300 -0.235 0.000 1.196 247 D CA -0.162 53.758 54.000 -0.134 0.000 0.979 247 D CB -0.063 40.714 40.800 -0.038 0.000 1.059 247 D HN 0.598 nan 8.370 nan 0.000 0.515 248 I N -0.905 119.361 120.570 -0.508 0.000 2.916 248 I HA -0.043 4.127 4.170 -0.001 0.000 0.267 248 I C 0.433 176.235 176.117 -0.524 0.000 1.263 248 I CA 0.699 61.662 61.300 -0.563 0.000 1.471 248 I CB -0.318 37.221 38.000 -0.768 0.000 1.089 248 I HN 0.031 nan 8.210 nan 0.000 0.468 249 F N 2.075 121.933 119.950 -0.154 0.000 2.641 249 F HA 0.193 4.720 4.527 -0.001 0.000 0.302 249 F C 2.295 178.058 175.800 -0.062 0.000 1.098 249 F CA -0.593 57.328 58.000 -0.133 0.000 1.318 249 F CB -0.677 38.199 39.000 -0.207 0.000 1.035 249 F HN 0.206 nan 8.300 nan 0.000 0.551 250 Q N -0.048 119.791 119.800 0.064 0.000 2.248 250 Q HA -0.203 4.137 4.340 -0.001 0.000 0.208 250 Q C 0.701 176.742 176.000 0.069 0.000 0.984 250 Q CA 1.773 57.608 55.803 0.054 0.000 0.875 250 Q CB -0.398 28.353 28.738 0.021 0.000 0.910 250 Q HN 0.251 nan 8.270 nan 0.000 0.433 251 N N -0.030 118.726 118.700 0.093 0.000 2.270 251 N HA 0.166 4.906 4.740 -0.001 0.000 0.198 251 N C -0.594 174.992 175.510 0.127 0.000 1.117 251 N CA -0.006 53.103 53.050 0.099 0.000 0.845 251 N CB 0.373 38.919 38.487 0.098 0.000 0.980 251 N HN 0.129 nan 8.380 nan 0.000 0.486 252 L N 1.063 122.372 121.223 0.142 0.000 2.436 252 L HA 0.149 4.488 4.340 -0.001 0.000 0.265 252 L C 1.446 178.361 176.870 0.074 0.000 1.168 252 L CA -0.061 54.861 54.840 0.136 0.000 0.815 252 L CB 0.555 42.666 42.059 0.087 0.000 1.109 252 L HN 0.091 nan 8.230 nan 0.000 0.462 253 T N -1.248 113.343 114.554 0.063 0.000 2.766 253 T HA 0.160 4.510 4.350 -0.001 0.000 0.295 253 T C 1.141 175.845 174.700 0.007 0.000 1.024 253 T CA -0.423 61.696 62.100 0.032 0.000 1.018 253 T CB 0.483 69.369 68.868 0.029 0.000 1.002 253 T HN 0.544 nan 8.240 nan 0.000 0.532 254 K N 0.418 120.816 120.400 -0.003 0.000 2.063 254 K HA -0.114 4.206 4.320 -0.001 0.000 0.208 254 K C 2.488 179.067 176.600 -0.035 0.000 1.048 254 K CA 1.531 57.805 56.287 -0.021 0.000 0.928 254 K CB -0.164 32.325 32.500 -0.018 0.000 0.713 254 K HN 0.558 nan 8.250 nan 0.000 0.442 255 K N 0.866 121.250 120.400 -0.026 0.000 2.097 255 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 255 K C 2.264 178.838 176.600 -0.044 0.000 1.049 255 K CA 1.383 57.649 56.287 -0.035 0.000 0.933 255 K CB 0.037 32.523 32.500 -0.022 0.000 0.717 255 K HN 0.203 nan 8.250 nan 0.000 0.442 256 Q N 0.025 119.808 119.800 -0.028 0.000 2.079 256 Q HA -0.129 4.211 4.340 -0.001 0.000 0.200 256 Q C 2.102 178.032 176.000 -0.117 0.000 0.974 256 Q CA 1.334 57.114 55.803 -0.038 0.000 0.840 256 Q CB 0.024 28.776 28.738 0.023 0.000 0.898 256 Q HN 0.222 nan 8.270 nan 0.000 0.430 257 R N 0.354 120.783 120.500 -0.118 0.000 2.075 257 R HA -0.164 4.176 4.340 -0.001 0.000 0.232 257 R C 2.333 178.527 176.300 -0.177 0.000 1.126 257 R CA 1.408 57.398 56.100 -0.182 0.000 0.963 257 R CB -0.182 30.048 30.300 -0.116 0.000 0.858 257 R HN 0.305 nan 8.270 nan 0.000 0.435 258 Q N 0.351 120.076 119.800 -0.126 0.000 2.050 258 Q HA -0.145 4.195 4.340 -0.001 0.000 0.202 258 Q C 1.834 177.761 176.000 -0.121 0.000 0.980 258 Q CA 1.933 57.664 55.803 -0.120 0.000 0.840 258 Q CB 0.089 28.771 28.738 -0.093 0.000 0.898 258 Q HN 0.213 nan 8.270 nan 0.000 0.424 259 S N 0.948 116.581 115.700 -0.112 0.000 2.356 259 S HA -0.145 4.324 4.470 -0.001 0.000 0.223 259 S C 1.854 176.404 174.600 -0.084 0.000 1.032 259 S CA 1.174 59.313 58.200 -0.101 0.000 1.005 259 S CB -0.354 62.799 63.200 -0.078 0.000 0.867 259 S HN 0.456 nan 8.310 nan 0.000 0.449 260 L N 1.674 122.812 121.223 -0.142 0.000 2.046 260 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 260 L C 2.512 179.331 176.870 -0.085 0.000 1.077 260 L CA 1.636 56.366 54.840 -0.182 0.000 0.747 260 L CB -0.253 41.543 42.059 -0.439 0.000 0.896 260 L HN 0.186 nan 8.230 nan 0.000 0.432 261 R N 0.037 120.470 120.500 -0.110 0.000 2.083 261 R HA -0.266 4.073 4.340 -0.001 0.000 0.237 261 R C 2.452 178.780 176.300 0.047 0.000 1.137 261 R CA 2.167 58.240 56.100 -0.045 0.000 0.951 261 R CB -0.288 29.846 30.300 -0.277 0.000 0.851 261 R HN 0.360 nan 8.270 nan 0.000 0.434 262 K N 0.106 120.505 120.400 -0.003 0.000 2.026 262 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 262 K C 2.134 178.817 176.600 0.138 0.000 1.048 262 K CA 1.917 58.231 56.287 0.045 0.000 0.929 262 K CB -0.062 32.430 32.500 -0.014 0.000 0.713 262 K HN 0.210 nan 8.250 nan 0.000 0.439 263 M N 0.271 119.961 119.600 0.149 0.000 2.117 263 M HA -0.159 4.321 4.480 -0.001 0.000 0.262 263 M C 2.148 178.544 176.300 0.160 0.000 1.065 263 M CA 1.268 56.683 55.300 0.192 0.000 1.114 263 M CB -0.109 32.591 32.600 0.166 0.000 1.361 263 M HN 0.017 nan 8.290 nan 0.000 0.408 264 V N 0.761 120.791 119.914 0.193 0.000 2.343 264 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 264 V C 2.199 178.433 176.094 0.234 0.000 1.051 264 V CA 1.726 64.170 62.300 0.241 0.000 1.036 264 V CB -0.553 31.500 31.823 0.384 0.000 0.654 264 V HN 0.417 nan 8.190 nan 0.000 0.451 265 I N 0.104 120.842 120.570 0.280 0.000 2.179 265 I HA -0.238 3.932 4.170 -0.001 0.000 0.242 265 I C 2.282 178.485 176.117 0.144 0.000 1.088 265 I CA 1.665 63.102 61.300 0.229 0.000 1.357 265 I CB -0.500 37.620 38.000 0.200 0.000 1.051 265 I HN 0.305 nan 8.210 nan 0.000 0.409 266 D N 0.825 121.304 120.400 0.132 0.000 2.144 266 D HA -0.139 4.501 4.640 -0.001 0.000 0.199 266 D C 2.213 178.550 176.300 0.061 0.000 0.984 266 D CA 1.360 55.416 54.000 0.094 0.000 0.834 266 D CB -0.139 40.726 40.800 0.109 0.000 0.955 266 D HN 0.357 nan 8.370 nan 0.000 0.465 267 I N 0.102 120.713 120.570 0.068 0.000 2.233 267 I HA -0.189 3.981 4.170 -0.001 0.000 0.243 267 I C 2.348 178.495 176.117 0.050 0.000 1.093 267 I CA 0.526 61.849 61.300 0.038 0.000 1.380 267 I CB -0.076 37.942 38.000 0.029 0.000 1.067 267 I HN -0.129 nan 8.210 nan 0.000 0.413 268 V N 1.051 121.014 119.914 0.080 0.000 2.427 268 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 268 V C 2.338 178.492 176.094 0.100 0.000 1.051 268 V CA 1.484 63.847 62.300 0.105 0.000 1.048 268 V CB -0.502 31.390 31.823 0.114 0.000 0.666 268 V HN 0.374 nan 8.190 nan 0.000 0.456 269 L N 0.269 121.537 121.223 0.075 0.000 2.201 269 L HA -0.093 4.246 4.340 -0.001 0.000 0.212 269 L C 2.513 179.402 176.870 0.033 0.000 1.105 269 L CA 1.271 56.142 54.840 0.051 0.000 0.775 269 L CB -0.624 41.460 42.059 0.042 0.000 0.913 269 L HN 0.368 nan 8.230 nan 0.000 0.440 270 A N -0.333 122.497 122.820 0.017 0.000 2.209 270 A HA -0.104 4.216 4.320 -0.001 0.000 0.212 270 A C 2.190 179.742 177.584 -0.053 0.000 1.158 270 A CA 1.419 53.435 52.037 -0.036 0.000 0.742 270 A CB -0.692 18.276 19.000 -0.052 0.000 0.790 270 A HN 0.502 nan 8.150 nan 0.000 0.472 271 T N -2.642 111.943 114.554 0.052 0.000 3.113 271 T HA 0.012 4.362 4.350 -0.001 0.000 0.256 271 T C 0.520 175.319 174.700 0.164 0.000 1.131 271 T CA 0.346 62.536 62.100 0.150 0.000 1.074 271 T CB -0.365 68.645 68.868 0.238 0.000 0.944 271 T HN 0.300 nan 8.240 nan 0.000 0.516 272 D N 1.440 121.899 120.400 0.097 0.000 2.382 272 D HA 0.038 4.678 4.640 -0.001 0.000 0.259 272 D C 1.175 177.530 176.300 0.091 0.000 1.224 272 D CA -0.309 53.746 54.000 0.093 0.000 0.894 272 D CB 0.714 41.544 40.800 0.050 0.000 1.127 272 D HN -0.028 nan 8.370 nan 0.000 0.487 273 M N 2.651 122.335 119.600 0.139 0.000 2.358 273 M HA -0.152 4.328 4.480 -0.001 0.000 0.264 273 M C 2.010 178.393 176.300 0.138 0.000 1.064 273 M CA 0.769 56.170 55.300 0.168 0.000 1.093 273 M CB -1.210 31.491 32.600 0.168 0.000 1.401 273 M HN 0.528 nan 8.290 nan 0.000 0.440 274 S N -0.310 115.445 115.700 0.092 0.000 2.474 274 S HA -0.079 4.391 4.470 -0.001 0.000 0.235 274 S C 1.502 176.141 174.600 0.065 0.000 0.997 274 S CA 0.715 58.960 58.200 0.074 0.000 0.949 274 S CB -0.118 63.112 63.200 0.050 0.000 0.766 274 S HN 0.308 nan 8.310 nan 0.000 0.517 275 K N 0.488 120.917 120.400 0.047 0.000 2.374 275 K HA 0.196 4.515 4.320 -0.001 0.000 0.196 275 K C 1.376 177.965 176.600 -0.018 0.000 1.023 275 K CA 0.506 56.795 56.287 0.003 0.000 1.103 275 K CB -0.593 31.887 32.500 -0.033 0.000 0.848 275 K HN 0.703 nan 8.250 nan 0.000 0.528 276 H N 1.415 120.454 119.070 -0.052 0.000 2.319 276 H HA -0.035 4.521 4.556 -0.001 0.000 0.299 276 H C 1.801 177.145 175.328 0.027 0.000 1.092 276 H CA 1.945 57.974 56.048 -0.031 0.000 1.302 276 H CB 0.223 30.068 29.762 0.138 0.000 1.373 276 H HN -0.115 nan 8.280 nan 0.000 0.497 277 M N 0.433 120.037 119.600 0.007 0.000 2.117 277 M HA -0.149 4.331 4.480 -0.001 0.000 0.262 277 M C 1.794 178.043 176.300 -0.085 0.000 1.065 277 M CA 1.162 56.437 55.300 -0.042 0.000 1.114 277 M CB -0.828 31.822 32.600 0.083 0.000 1.361 277 M HN 0.400 nan 8.290 nan 0.000 0.408 278 N N 0.476 119.143 118.700 -0.054 0.000 2.216 278 N HA -0.084 4.655 4.740 -0.001 0.000 0.183 278 N C 1.742 177.206 175.510 -0.078 0.000 1.017 278 N CA 0.779 53.799 53.050 -0.049 0.000 0.861 278 N CB -0.406 38.065 38.487 -0.026 0.000 0.986 278 N HN 0.196 nan 8.380 nan 0.000 0.428 279 L N 0.664 121.815 121.223 -0.119 0.000 2.046 279 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 279 L C 1.993 178.790 176.870 -0.122 0.000 1.077 279 L CA 1.085 55.849 54.840 -0.127 0.000 0.747 279 L CB -0.606 41.340 42.059 -0.189 0.000 0.896 279 L HN 0.091 nan 8.230 nan 0.000 0.432 280 L N -0.507 120.597 121.223 -0.198 0.000 2.056 280 L HA -0.026 4.314 4.340 -0.001 0.000 0.207 280 L C 2.486 179.308 176.870 -0.080 0.000 1.078 280 L CA 1.962 56.706 54.840 -0.161 0.000 0.749 280 L CB -1.088 40.803 42.059 -0.280 0.000 0.901 280 L HN 0.244 nan 8.230 nan 0.000 0.433 281 A N -0.723 122.054 122.820 -0.072 0.000 1.908 281 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 281 A C 1.986 179.552 177.584 -0.030 0.000 1.181 281 A CA 1.972 53.988 52.037 -0.036 0.000 0.627 281 A CB -0.817 18.168 19.000 -0.025 0.000 0.818 281 A HN 0.521 nan 8.150 nan 0.000 0.445 282 D N -0.705 119.673 120.400 -0.036 0.000 2.178 282 D HA -0.082 4.558 4.640 -0.001 0.000 0.202 282 D C 1.785 178.071 176.300 -0.023 0.000 0.974 282 D CA 0.919 54.902 54.000 -0.028 0.000 0.841 282 D CB -0.292 40.490 40.800 -0.030 0.000 0.953 282 D HN 0.350 nan 8.370 nan 0.000 0.478 283 L N 1.109 122.320 121.223 -0.021 0.000 2.093 283 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 283 L C 1.846 178.705 176.870 -0.019 0.000 1.085 283 L CA 1.678 56.513 54.840 -0.008 0.000 0.755 283 L CB -0.186 41.884 42.059 0.017 0.000 0.904 283 L HN -0.164 nan 8.230 nan 0.000 0.435 284 K N -1.386 119.003 120.400 -0.019 0.000 2.097 284 K HA -0.111 4.209 4.320 -0.001 0.000 0.205 284 K C 1.887 178.473 176.600 -0.023 0.000 1.050 284 K CA 1.727 58.003 56.287 -0.018 0.000 0.938 284 K CB -0.298 32.196 32.500 -0.009 0.000 0.718 284 K HN 0.350 nan 8.250 nan 0.000 0.442 285 T N 1.610 116.151 114.554 -0.021 0.000 2.821 285 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 285 T C 1.701 176.384 174.700 -0.029 0.000 1.046 285 T CA 1.211 63.298 62.100 -0.022 0.000 1.139 285 T CB -0.066 68.791 68.868 -0.018 0.000 0.871 285 T HN 0.262 nan 8.240 nan 0.000 0.454 286 M N 0.779 120.360 119.600 -0.032 0.000 2.175 286 M HA -0.074 4.405 4.480 -0.001 0.000 0.264 286 M C 2.074 178.340 176.300 -0.056 0.000 1.063 286 M CA 1.376 56.650 55.300 -0.042 0.000 1.119 286 M CB -0.204 32.370 32.600 -0.042 0.000 1.377 286 M HN 0.053 nan 8.290 nan 0.000 0.415 287 V N 0.655 120.533 119.914 -0.059 0.000 2.343 287 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 287 V C 2.257 178.316 176.094 -0.058 0.000 1.051 287 V CA 2.201 64.458 62.300 -0.071 0.000 1.036 287 V CB -0.830 30.953 31.823 -0.066 0.000 0.654 287 V HN 0.526 nan 8.190 nan 0.000 0.451 288 E N 0.839 121.012 120.200 -0.044 0.000 2.204 288 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 288 E C 1.820 178.398 176.600 -0.038 0.000 0.989 288 E CA 1.551 57.929 56.400 -0.038 0.000 0.824 288 E CB -0.187 29.496 29.700 -0.028 0.000 0.756 288 E HN 0.735 nan 8.360 nan 0.000 0.477 289 T N -1.976 112.554 114.554 -0.039 0.000 3.174 289 T HA 0.171 4.521 4.350 -0.001 0.000 0.269 289 T C 0.247 174.921 174.700 -0.045 0.000 1.017 289 T CA -0.630 61.448 62.100 -0.037 0.000 0.899 289 T CB -0.338 68.512 68.868 -0.031 0.000 1.077 289 T HN 0.127 nan 8.240 nan 0.000 0.552 290 K N 1.566 121.932 120.400 -0.055 0.000 2.382 290 K HA 0.309 4.628 4.320 -0.001 0.000 0.275 290 K C -0.581 175.983 176.600 -0.060 0.000 1.009 290 K CA -0.352 55.896 56.287 -0.065 0.000 0.970 290 K CB 0.703 33.153 32.500 -0.083 0.000 0.934 290 K HN 0.124 nan 8.250 nan 0.000 0.479 291 K N 1.997 122.361 120.400 -0.061 0.000 2.259 291 K HA 0.394 4.713 4.320 -0.001 0.000 0.249 291 K C -0.558 176.005 176.600 -0.063 0.000 0.942 291 K CA -1.064 55.190 56.287 -0.055 0.000 0.816 291 K CB 2.129 34.600 32.500 -0.048 0.000 1.155 291 K HN 0.627 nan 8.250 nan 0.000 0.428 292 V N -2.168 117.713 119.914 -0.056 0.000 3.158 292 V HA 0.534 4.654 4.120 -0.001 0.000 0.311 292 V C 0.111 176.176 176.094 -0.049 0.000 1.181 292 V CA -0.901 61.364 62.300 -0.058 0.000 1.054 292 V CB 1.518 33.308 31.823 -0.055 0.000 1.085 292 V HN 0.788 nan 8.190 nan 0.000 0.446 298 L N 3.939 125.097 121.223 -0.110 0.000 2.436 298 L HA 0.457 4.796 4.340 -0.001 0.000 0.265 298 L C -0.233 176.560 176.870 -0.128 0.000 1.168 298 L CA -0.277 54.488 54.840 -0.124 0.000 0.815 298 L CB 0.762 42.728 42.059 -0.154 0.000 1.109 298 L HN 0.491 nan 8.230 nan 0.000 0.462 299 L N 4.967 126.123 121.223 -0.112 0.000 2.319 299 L HA 0.534 4.873 4.340 -0.001 0.000 0.281 299 L C -1.301 175.508 176.870 -0.102 0.000 1.005 299 L CA -0.333 54.447 54.840 -0.101 0.000 0.828 299 L CB 1.098 43.113 42.059 -0.073 0.000 1.227 299 L HN 0.540 nan 8.230 nan 0.000 0.415 300 L N 5.834 126.986 121.223 -0.119 0.000 2.415 300 L HA 0.415 4.754 4.340 -0.001 0.000 0.268 300 L C -0.570 176.258 176.870 -0.069 0.000 0.984 300 L CA -0.471 54.310 54.840 -0.097 0.000 0.853 300 L CB 1.985 43.965 42.059 -0.132 0.000 1.215 300 L HN 0.533 nan 8.230 nan 0.000 0.419 301 D N 2.982 123.361 120.400 -0.035 0.000 2.886 301 D HA 0.181 4.821 4.640 -0.001 0.000 0.355 301 D C -0.782 175.526 176.300 0.014 0.000 1.274 301 D CA -0.189 53.804 54.000 -0.012 0.000 0.836 301 D CB 0.888 41.678 40.800 -0.017 0.000 1.109 301 D HN 0.600 nan 8.370 nan 0.000 0.488 302 N N 0.262 118.982 118.700 0.034 0.000 3.134 302 N HA -0.098 4.641 4.740 -0.001 0.000 0.235 302 N C -0.696 174.877 175.510 0.106 0.000 1.092 302 N CA -0.425 52.666 53.050 0.067 0.000 1.038 302 N CB 0.698 39.210 38.487 0.042 0.000 1.684 302 N HN -0.073 nan 8.380 nan 0.000 0.551 303 Y N 3.095 123.412 120.300 0.028 0.000 2.151 303 Y HA -0.176 4.374 4.550 -0.001 0.000 0.284 303 Y C 2.455 178.382 175.900 0.045 0.000 1.166 303 Y CA 2.710 60.835 58.100 0.042 0.000 1.163 303 Y CB -0.309 38.170 38.460 0.032 0.000 0.974 303 Y HN 0.671 nan 8.280 nan 0.000 0.511 304 S N -0.313 115.383 115.700 -0.006 0.000 2.359 304 S HA -0.202 4.268 4.470 -0.001 0.000 0.224 304 S C 1.684 176.219 174.600 -0.109 0.000 1.035 304 S CA 1.809 59.959 58.200 -0.084 0.000 1.018 304 S CB -0.411 62.791 63.200 0.004 0.000 0.876 304 S HN 0.596 nan 8.310 nan 0.000 0.448 305 D N 0.490 120.857 120.400 -0.054 0.000 2.123 305 D HA 0.020 4.660 4.640 -0.001 0.000 0.200 305 D C 2.356 178.647 176.300 -0.016 0.000 0.976 305 D CA 0.776 54.755 54.000 -0.035 0.000 0.831 305 D CB -0.229 40.557 40.800 -0.024 0.000 0.974 305 D HN 0.322 nan 8.370 nan 0.000 0.469 306 R N 0.074 120.571 120.500 -0.006 0.000 2.073 306 R HA -0.079 4.261 4.340 -0.001 0.000 0.234 306 R C 2.276 178.624 176.300 0.079 0.000 1.134 306 R CA 0.573 56.749 56.100 0.126 0.000 0.952 306 R CB -0.480 29.922 30.300 0.170 0.000 0.850 306 R HN 0.168 nan 8.270 nan 0.000 0.433 307 I N 1.647 122.093 120.570 -0.208 0.000 2.286 307 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 307 I C 2.155 178.193 176.117 -0.132 0.000 1.115 307 I CA 1.506 62.636 61.300 -0.283 0.000 1.392 307 I CB -0.191 37.378 38.000 -0.718 0.000 1.065 307 I HN 0.141 nan 8.210 nan 0.000 0.418 308 Q N -0.694 119.046 119.800 -0.101 0.000 2.084 308 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 308 Q C 2.280 178.302 176.000 0.035 0.000 0.978 308 Q CA 1.978 57.759 55.803 -0.037 0.000 0.844 308 Q CB -0.105 28.613 28.738 -0.033 0.000 0.898 308 Q HN 0.425 nan 8.270 nan 0.000 0.426 309 V N 0.873 120.845 119.914 0.098 0.000 2.358 309 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 309 V C 2.134 178.346 176.094 0.198 0.000 1.047 309 V CA 1.453 63.886 62.300 0.222 0.000 1.035 309 V CB -0.441 31.576 31.823 0.323 0.000 0.658 309 V HN 0.356 nan 8.190 nan 0.000 0.452 310 L N -0.657 120.601 121.223 0.058 0.000 2.093 310 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 310 L C 2.674 179.508 176.870 -0.061 0.000 1.085 310 L CA 1.534 56.318 54.840 -0.093 0.000 0.755 310 L CB -0.614 41.328 42.059 -0.195 0.000 0.904 310 L HN 0.365 nan 8.230 nan 0.000 0.435 311 Q N -0.182 119.598 119.800 -0.034 0.000 2.050 311 Q HA -0.194 4.146 4.340 -0.001 0.000 0.202 311 Q C 2.053 178.041 176.000 -0.019 0.000 0.980 311 Q CA 1.465 57.249 55.803 -0.032 0.000 0.840 311 Q CB -0.143 28.573 28.738 -0.037 0.000 0.898 311 Q HN 0.502 nan 8.270 nan 0.000 0.424 312 N N 0.298 119.004 118.700 0.011 0.000 2.244 312 N HA -0.126 4.614 4.740 -0.001 0.000 0.183 312 N C 1.723 177.125 175.510 -0.180 0.000 1.016 312 N CA 0.886 53.947 53.050 0.019 0.000 0.866 312 N CB -0.090 38.472 38.487 0.126 0.000 0.980 312 N HN 0.291 nan 8.380 nan 0.000 0.430 313 M N 0.735 120.197 119.600 -0.230 0.000 2.086 313 M HA -0.123 4.357 4.480 -0.001 0.000 0.261 313 M C 1.772 177.831 176.300 -0.401 0.000 1.067 313 M CA 1.397 56.357 55.300 -0.566 0.000 1.116 313 M CB 0.052 32.485 32.600 -0.278 0.000 1.348 313 M HN -0.150 nan 8.290 nan 0.000 0.407 314 V N -0.203 119.582 119.914 -0.214 0.000 2.515 314 V HA -0.253 3.866 4.120 -0.001 0.000 0.250 314 V C 2.319 178.329 176.094 -0.140 0.000 1.058 314 V CA 2.127 64.322 62.300 -0.176 0.000 1.064 314 V CB -1.244 30.499 31.823 -0.133 0.000 0.675 314 V HN 0.606 nan 8.190 nan 0.000 0.461 315 H N -0.402 118.550 119.070 -0.196 0.000 2.357 315 H HA -0.161 4.395 4.556 -0.000 0.000 0.301 315 H C 2.249 177.474 175.328 -0.172 0.000 1.082 315 H CA 2.159 58.130 56.048 -0.128 0.000 1.342 315 H CB -0.575 29.142 29.762 -0.075 0.000 1.389 315 H HN 0.392 nan 8.280 nan 0.000 0.511 316 C N 0.456 119.492 119.300 -0.440 0.000 2.429 316 C HA -0.046 4.414 4.460 -0.001 0.000 0.277 316 C C 3.116 178.013 174.990 -0.155 0.000 1.262 316 C CA 1.076 59.693 59.018 -0.669 0.000 1.733 316 C CB -1.369 25.522 27.740 -1.415 0.000 2.010 316 C HN 0.785 nan 8.230 nan 0.000 0.483 317 A N 0.292 123.024 122.820 -0.146 0.000 1.902 317 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 317 A C 1.885 179.426 177.584 -0.072 0.000 1.181 317 A CA 2.348 54.374 52.037 -0.019 0.000 0.623 317 A CB -0.751 18.183 19.000 -0.111 0.000 0.818 317 A HN 0.556 nan 8.150 nan 0.000 0.443 318 D N -0.314 120.017 120.400 -0.115 0.000 2.144 318 D HA -0.073 4.567 4.640 -0.001 0.000 0.199 318 D C 1.102 177.453 176.300 0.085 0.000 0.984 318 D CA 0.909 54.900 54.000 -0.016 0.000 0.834 318 D CB -0.123 40.692 40.800 0.025 0.000 0.955 318 D HN 0.399 nan 8.370 nan 0.000 0.465 319 L N 0.374 121.614 121.223 0.028 0.000 3.034 319 L HA 0.201 4.540 4.340 -0.001 0.000 0.245 319 L C 1.302 178.302 176.870 0.217 0.000 1.295 319 L CA -0.058 54.840 54.840 0.095 0.000 1.068 319 L CB 0.246 42.267 42.059 -0.063 0.000 1.426 319 L HN -0.005 nan 8.230 nan 0.000 0.531 320 S N -3.188 112.608 115.700 0.161 0.000 2.535 320 S HA -0.001 4.468 4.470 -0.001 0.000 0.214 320 S C 1.210 175.743 174.600 -0.111 0.000 0.980 320 S CA -0.137 58.148 58.200 0.142 0.000 0.907 320 S CB -0.221 63.101 63.200 0.203 0.000 0.790 320 S HN 0.507 nan 8.310 nan 0.000 0.510 321 N N 3.106 121.723 118.700 -0.137 0.000 2.061 321 N HA -0.076 4.663 4.740 -0.001 0.000 0.193 321 N C -1.332 173.989 175.510 -0.314 0.000 1.030 321 N CA 1.605 54.567 53.050 -0.146 0.000 0.856 321 N CB -0.994 37.509 38.487 0.025 0.000 1.023 321 N HN 0.427 nan 8.380 nan 0.000 0.424 322 P HA -0.059 nan 4.420 nan 0.000 0.234 322 P C 0.912 177.847 177.300 -0.609 0.000 1.167 322 P CA 1.143 63.508 63.100 -1.225 0.000 0.763 322 P CB -0.046 31.208 31.700 -0.745 0.000 0.835 323 T N -5.175 109.144 114.554 -0.392 0.000 3.107 323 T HA 0.144 4.494 4.350 -0.001 0.000 0.249 323 T C 0.850 175.557 174.700 0.013 0.000 1.096 323 T CA -0.064 61.879 62.100 -0.262 0.000 1.012 323 T CB -0.251 68.311 68.868 -0.510 0.000 0.977 323 T HN -0.161 nan 8.240 nan 0.000 0.527 324 K N 2.244 122.626 120.400 -0.030 0.000 2.098 324 K HA 0.444 4.764 4.320 -0.001 0.000 0.257 324 K C -2.752 173.902 176.600 0.090 0.000 0.999 324 K CA -2.793 53.508 56.287 0.023 0.000 0.924 324 K CB 0.348 32.849 32.500 0.001 0.000 1.028 324 K HN 0.050 nan 8.250 nan 0.000 0.466 325 P HA -0.111 nan 4.420 nan 0.000 0.264 325 P C 0.933 178.283 177.300 0.084 0.000 1.179 325 P CA 0.020 63.166 63.100 0.077 0.000 0.763 325 P CB 0.372 32.116 31.700 0.073 0.000 0.806 326 L N 3.513 124.743 121.223 0.012 0.000 2.081 326 L HA -0.250 4.090 4.340 -0.001 0.000 0.212 326 L C 2.262 179.074 176.870 -0.097 0.000 1.080 326 L CA 1.913 56.714 54.840 -0.065 0.000 0.754 326 L CB -1.148 40.707 42.059 -0.340 0.000 0.893 326 L HN 0.451 nan 8.230 nan 0.000 0.433 327 Q N -0.570 119.171 119.800 -0.099 0.000 2.170 327 Q HA -0.204 4.136 4.340 -0.001 0.000 0.203 327 Q C 2.093 178.055 176.000 -0.065 0.000 0.976 327 Q CA 2.072 57.804 55.803 -0.118 0.000 0.858 327 Q CB -0.788 27.879 28.738 -0.118 0.000 0.907 327 Q HN 0.604 nan 8.270 nan 0.000 0.433 328 L N -0.424 120.833 121.223 0.057 0.000 2.068 328 L HA -0.102 4.238 4.340 -0.001 0.000 0.204 328 L C 2.660 179.699 176.870 0.281 0.000 1.076 328 L CA 1.169 56.107 54.840 0.163 0.000 0.753 328 L CB -0.807 41.412 42.059 0.267 0.000 0.910 328 L HN 0.098 nan 8.230 nan 0.000 0.439 329 Y N 1.588 122.012 120.300 0.208 0.000 2.114 329 Y HA -0.276 4.274 4.550 -0.001 0.000 0.282 329 Y C 2.699 178.742 175.900 0.237 0.000 1.165 329 Y CA 1.508 59.790 58.100 0.303 0.000 1.148 329 Y CB -0.480 38.112 38.460 0.221 0.000 0.972 329 Y HN 0.039 nan 8.280 nan 0.000 0.504 330 R N -0.205 120.304 120.500 0.016 0.000 2.120 330 R HA -0.191 4.148 4.340 -0.001 0.000 0.234 330 R C 2.317 178.565 176.300 -0.087 0.000 1.123 330 R CA 1.675 57.712 56.100 -0.104 0.000 0.975 330 R CB -0.297 29.883 30.300 -0.201 0.000 0.866 330 R HN 0.545 nan 8.270 nan 0.000 0.446 331 Q N -0.817 118.873 119.800 -0.183 0.000 2.079 331 Q HA -0.174 4.166 4.340 -0.001 0.000 0.200 331 Q C 1.780 177.643 176.000 -0.227 0.000 0.974 331 Q CA 1.466 57.026 55.803 -0.405 0.000 0.840 331 Q CB -0.078 28.104 28.738 -0.927 0.000 0.898 331 Q HN 0.467 nan 8.270 nan 0.000 0.430 332 W N 0.249 121.629 121.300 0.133 0.000 2.388 332 W HA -0.145 4.515 4.660 -0.000 0.000 0.294 332 W C 2.387 179.002 176.519 0.160 0.000 1.212 332 W CA 1.013 58.510 57.345 0.253 0.000 1.271 332 W CB -0.191 29.493 29.460 0.373 0.000 1.126 332 W HN 0.082 nan 8.180 nan 0.000 0.535 333 T N 0.032 114.753 114.554 0.278 0.000 2.708 333 T HA -0.197 4.152 4.350 -0.001 0.000 0.266 333 T C 1.069 175.746 174.700 -0.038 0.000 1.037 333 T CA 1.742 63.872 62.100 0.051 0.000 1.146 333 T CB -0.525 68.323 68.868 -0.032 0.000 0.865 333 T HN 0.025 nan 8.240 nan 0.000 0.435 334 D N 0.971 121.355 120.400 -0.027 0.000 2.123 334 D HA -0.064 4.576 4.640 -0.001 0.000 0.196 334 D C 2.378 178.640 176.300 -0.064 0.000 0.992 334 D CA 1.066 55.027 54.000 -0.065 0.000 0.833 334 D CB -0.203 40.541 40.800 -0.092 0.000 0.954 334 D HN 0.341 nan 8.370 nan 0.000 0.455 335 R N -0.275 120.233 120.500 0.012 0.000 2.073 335 R HA -0.006 4.334 4.340 -0.001 0.000 0.229 335 R C 2.303 178.643 176.300 0.067 0.000 1.120 335 R CA 0.373 56.524 56.100 0.085 0.000 0.967 335 R CB -0.271 30.157 30.300 0.212 0.000 0.862 335 R HN 0.113 nan 8.270 nan 0.000 0.436 336 I N 0.562 121.127 120.570 -0.008 0.000 2.315 336 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 336 I C 1.794 177.622 176.117 -0.482 0.000 1.117 336 I CA 1.438 62.513 61.300 -0.375 0.000 1.404 336 I CB 0.037 37.575 38.000 -0.770 0.000 1.071 336 I HN 0.114 nan 8.210 nan 0.000 0.419 337 M N -0.349 118.962 119.600 -0.481 0.000 2.175 337 M HA -0.154 4.325 4.480 -0.001 0.000 0.264 337 M C 2.216 178.103 176.300 -0.688 0.000 1.063 337 M CA 1.439 56.301 55.300 -0.731 0.000 1.119 337 M CB -1.406 30.789 32.600 -0.675 0.000 1.377 337 M HN 0.264 nan 8.290 nan 0.000 0.415 338 E N 0.735 120.763 120.200 -0.287 0.000 2.051 338 E HA -0.208 4.141 4.350 -0.001 0.000 0.192 338 E C 1.912 178.515 176.600 0.005 0.000 0.991 338 E CA 1.841 58.199 56.400 -0.070 0.000 0.799 338 E CB -0.164 29.538 29.700 0.003 0.000 0.748 338 E HN 0.549 nan 8.360 nan 0.000 0.449 339 E N -1.341 118.871 120.200 0.021 0.000 2.077 339 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 339 E C 1.731 178.427 176.600 0.160 0.000 0.989 339 E CA 1.120 57.586 56.400 0.111 0.000 0.800 339 E CB -0.202 29.598 29.700 0.166 0.000 0.746 339 E HN 0.284 nan 8.360 nan 0.000 0.452 340 F N -0.085 119.762 119.950 -0.172 0.000 2.134 340 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 340 F C 2.018 177.825 175.800 0.012 0.000 1.097 340 F CA 0.902 58.817 58.000 -0.141 0.000 1.264 340 F CB -0.596 38.256 39.000 -0.247 0.000 1.001 340 F HN 0.117 nan 8.300 nan 0.000 0.479 341 F N 0.202 120.230 119.950 0.130 0.000 2.234 341 F HA -0.108 4.419 4.527 -0.001 0.000 0.299 341 F C 2.400 178.195 175.800 -0.009 0.000 1.087 341 F CA 0.919 58.937 58.000 0.029 0.000 1.340 341 F CB -1.275 37.726 39.000 0.001 0.000 1.031 341 F HN -0.063 nan 8.300 nan 0.000 0.500 342 R N -0.151 120.457 120.500 0.181 0.000 2.115 342 R HA -0.160 4.180 4.340 -0.001 0.000 0.226 342 R C 2.168 178.463 176.300 -0.009 0.000 1.100 342 R CA 1.112 57.257 56.100 0.075 0.000 0.980 342 R CB -0.434 29.900 30.300 0.057 0.000 0.875 342 R HN 0.382 nan 8.270 nan 0.000 0.445 343 Q N 0.069 119.832 119.800 -0.062 0.000 2.079 343 Q HA -0.102 4.238 4.340 -0.001 0.000 0.200 343 Q C 1.971 177.917 176.000 -0.089 0.000 0.974 343 Q CA 1.658 57.326 55.803 -0.224 0.000 0.840 343 Q CB -0.140 28.397 28.738 -0.335 0.000 0.898 343 Q HN 0.385 nan 8.270 nan 0.000 0.430 344 G N 0.504 109.309 108.800 0.009 0.000 2.422 344 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.218 344 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.218 344 G C 0.902 175.831 174.900 0.048 0.000 1.146 344 G CA 0.996 46.127 45.100 0.052 0.000 0.769 344 G HN 0.371 nan 8.290 nan 0.000 0.547 345 D N 0.369 120.791 120.400 0.036 0.000 2.144 345 D HA -0.030 4.610 4.640 -0.001 0.000 0.200 345 D C 2.682 179.015 176.300 0.054 0.000 0.978 345 D CA 0.559 54.580 54.000 0.034 0.000 0.833 345 D CB -0.175 40.641 40.800 0.027 0.000 0.961 345 D HN 0.256 nan 8.370 nan 0.000 0.470 346 R N 0.497 121.030 120.500 0.055 0.000 2.092 346 R HA -0.039 4.300 4.340 -0.001 0.000 0.231 346 R C 2.175 178.584 176.300 0.183 0.000 1.119 346 R CA 0.872 57.038 56.100 0.110 0.000 0.970 346 R CB -0.051 30.301 30.300 0.088 0.000 0.864 346 R HN 0.291 nan 8.270 nan 0.000 0.440 347 E N 0.132 120.453 120.200 0.203 0.000 2.077 347 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 347 E C 2.060 178.722 176.600 0.103 0.000 0.989 347 E CA 0.826 57.341 56.400 0.191 0.000 0.800 347 E CB -0.026 29.781 29.700 0.178 0.000 0.746 347 E HN 0.191 nan 8.360 nan 0.000 0.452 348 R N 1.051 121.601 120.500 0.083 0.000 2.092 348 R HA -0.144 4.196 4.340 -0.001 0.000 0.231 348 R C 1.831 178.165 176.300 0.056 0.000 1.119 348 R CA 1.255 57.393 56.100 0.063 0.000 0.970 348 R CB 0.087 30.424 30.300 0.061 0.000 0.864 348 R HN 0.174 nan 8.270 nan 0.000 0.440 349 E N -0.358 119.879 120.200 0.063 0.000 2.204 349 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 349 E C 1.726 178.354 176.600 0.048 0.000 0.989 349 E CA 0.813 57.245 56.400 0.054 0.000 0.824 349 E CB 0.165 29.900 29.700 0.059 0.000 0.756 349 E HN 0.277 nan 8.360 nan 0.000 0.477 350 R N -0.777 119.756 120.500 0.055 0.000 2.317 350 R HA 0.079 4.419 4.340 -0.001 0.000 0.208 350 R C 1.075 177.386 176.300 0.018 0.000 0.914 350 R CA 0.495 56.615 56.100 0.033 0.000 1.060 350 R CB 0.648 30.966 30.300 0.029 0.000 1.015 350 R HN 0.202 nan 8.270 nan 0.000 0.498 351 G N 1.204 110.019 108.800 0.026 0.000 2.148 351 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.254 351 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.254 351 G C 0.175 175.083 174.900 0.014 0.000 0.981 351 G CA 0.223 45.334 45.100 0.018 0.000 0.670 351 G HN 0.162 nan 8.290 nan 0.000 0.528 352 M N 0.112 119.722 119.600 0.018 0.000 2.227 352 M HA 0.402 4.882 4.480 -0.001 0.000 0.316 352 M C 0.739 177.054 176.300 0.024 0.000 1.144 352 M CA -0.365 54.941 55.300 0.011 0.000 1.121 352 M CB 0.630 33.232 32.600 0.004 0.000 1.440 352 M HN 0.227 nan 8.290 nan 0.000 0.473 353 E N 1.407 121.618 120.200 0.018 0.000 2.360 353 E HA 0.188 4.538 4.350 -0.001 0.000 0.269 353 E C -1.165 175.457 176.600 0.038 0.000 1.022 353 E CA -0.286 56.129 56.400 0.025 0.000 0.887 353 E CB 0.605 30.315 29.700 0.017 0.000 0.990 353 E HN 0.429 nan 8.360 nan 0.000 0.426 354 I N 3.349 123.945 120.570 0.044 0.000 2.496 354 I HA -0.011 4.158 4.170 -0.001 0.000 0.285 354 I C 0.633 176.776 176.117 0.044 0.000 1.080 354 I CA -0.077 61.255 61.300 0.052 0.000 1.404 354 I CB 1.178 39.211 38.000 0.055 0.000 1.403 354 I HN 0.419 nan 8.210 nan 0.000 0.539 355 S N 7.075 122.797 115.700 0.037 0.000 2.584 355 S HA 0.158 4.628 4.470 -0.001 0.000 0.270 355 S C -2.160 172.458 174.600 0.030 0.000 1.346 355 S CA -0.829 57.380 58.200 0.013 0.000 1.018 355 S CB 0.127 63.306 63.200 -0.035 0.000 0.899 355 S HN 0.408 nan 8.310 nan 0.000 0.542 356 P HA 0.095 nan 4.420 nan 0.000 0.264 356 P C 0.258 177.635 177.300 0.128 0.000 1.183 356 P CA 0.496 63.638 63.100 0.071 0.000 0.763 356 P CB 0.022 31.758 31.700 0.060 0.000 0.807 357 M N -0.388 119.316 119.600 0.173 0.000 2.907 357 M HA -0.252 4.228 4.480 -0.001 0.000 0.186 357 M C 0.138 176.673 176.300 0.391 0.000 0.631 357 M CA 0.674 56.134 55.300 0.267 0.000 0.700 357 M CB -2.646 30.119 32.600 0.276 0.000 2.523 357 M HN 0.343 nan 8.290 nan 0.000 0.323 358 C N -0.096 119.374 119.300 0.283 0.000 3.038 358 C HA 0.206 4.666 4.460 -0.001 0.000 0.279 358 C C 0.890 176.056 174.990 0.292 0.000 1.276 358 C CA -0.205 58.995 59.018 0.303 0.000 1.697 358 C CB -0.340 27.442 27.740 0.070 0.000 2.032 358 C HN 0.440 nan 8.230 nan 0.000 0.636 359 D N 1.615 122.126 120.400 0.186 0.000 2.396 359 D HA 0.100 4.740 4.640 -0.001 0.000 0.225 359 D C 1.311 177.453 176.300 -0.262 0.000 1.121 359 D CA -0.028 53.965 54.000 -0.012 0.000 0.853 359 D CB 0.751 41.568 40.800 0.028 0.000 1.043 359 D HN 0.471 nan 8.370 nan 0.000 0.500 360 K N 3.306 123.264 120.400 -0.737 0.000 2.283 360 K HA -0.149 4.170 4.320 -0.001 0.000 0.202 360 K C 0.653 176.836 176.600 -0.695 0.000 1.048 360 K CA 0.959 56.451 56.287 -1.325 0.000 0.948 360 K CB -0.036 31.646 32.500 -1.362 0.000 0.742 360 K HN 0.425 nan 8.250 nan 0.000 0.458 361 H N 0.348 119.268 119.070 -0.250 0.000 2.525 361 H HA 0.102 4.658 4.556 -0.001 0.000 0.275 361 H C 0.299 175.579 175.328 -0.081 0.000 0.984 361 H CA 0.455 56.422 56.048 -0.136 0.000 1.264 361 H CB 0.263 29.971 29.762 -0.089 0.000 1.432 361 H HN 0.253 nan 8.280 nan 0.000 0.549 362 N N 0.945 119.659 118.700 0.024 0.000 2.791 362 N HA 0.336 5.076 4.740 -0.001 0.000 0.265 362 N C -1.423 174.119 175.510 0.054 0.000 1.580 362 N CA 0.064 53.140 53.050 0.043 0.000 0.809 362 N CB 0.705 39.225 38.487 0.056 0.000 1.178 362 N HN 0.107 nan 8.380 nan 0.000 0.499 363 A N 0.515 123.372 122.820 0.060 0.000 2.401 363 A HA 0.725 5.045 4.320 -0.001 0.000 0.310 363 A C -0.629 177.027 177.584 0.119 0.000 1.075 363 A CA -0.523 51.598 52.037 0.140 0.000 0.746 363 A CB 1.304 20.470 19.000 0.276 0.000 1.277 363 A HN 0.250 nan 8.150 nan 0.000 0.425 364 S N 1.594 117.364 115.700 0.117 0.000 2.252 364 S HA 0.243 4.713 4.470 -0.001 0.000 0.187 364 S C 0.974 175.621 174.600 0.077 0.000 1.587 364 S CA -0.474 57.778 58.200 0.088 0.000 1.215 364 S CB 0.830 64.073 63.200 0.071 0.000 1.085 364 S HN 0.552 nan 8.310 nan 0.000 0.466 365 V N 2.226 122.192 119.914 0.087 0.000 2.287 365 V HA -0.220 3.900 4.120 -0.001 0.000 0.248 365 V C 2.159 178.259 176.094 0.011 0.000 1.053 365 V CA 2.010 64.333 62.300 0.039 0.000 1.027 365 V CB -0.441 31.424 31.823 0.069 0.000 0.646 365 V HN 0.555 nan 8.190 nan 0.000 0.447 366 E N -0.005 120.246 120.200 0.085 0.000 2.046 366 E HA -0.136 4.214 4.350 -0.001 0.000 0.190 366 E C 2.256 178.896 176.600 0.067 0.000 0.982 366 E CA 0.946 57.431 56.400 0.141 0.000 0.800 366 E CB -0.284 29.531 29.700 0.192 0.000 0.756 366 E HN 0.497 nan 8.360 nan 0.000 0.449 367 K N 0.334 120.772 120.400 0.064 0.000 2.097 367 K HA -0.041 4.278 4.320 -0.001 0.000 0.206 367 K C 2.300 178.939 176.600 0.065 0.000 1.049 367 K CA 1.262 57.589 56.287 0.067 0.000 0.933 367 K CB -0.139 32.401 32.500 0.067 0.000 0.717 367 K HN -0.011 nan 8.250 nan 0.000 0.442 368 S N 1.041 116.764 115.700 0.038 0.000 2.383 368 S HA -0.117 4.353 4.470 -0.001 0.000 0.227 368 S C 1.881 176.501 174.600 0.034 0.000 1.026 368 S CA 1.007 59.227 58.200 0.032 0.000 0.981 368 S CB -0.056 63.135 63.200 -0.015 0.000 0.818 368 S HN 0.260 nan 8.310 nan 0.000 0.472 369 Q N 0.702 120.465 119.800 -0.063 0.000 2.119 369 Q HA 0.012 4.351 4.340 -0.001 0.000 0.201 369 Q C 2.419 178.470 176.000 0.085 0.000 0.972 369 Q CA 0.905 56.672 55.803 -0.059 0.000 0.847 369 Q CB -0.759 27.634 28.738 -0.576 0.000 0.903 369 Q HN 0.421 nan 8.270 nan 0.000 0.433 370 V N 0.334 120.287 119.914 0.066 0.000 2.343 370 V HA -0.192 3.927 4.120 -0.001 0.000 0.247 370 V C 2.295 178.462 176.094 0.122 0.000 1.051 370 V CA 1.936 64.301 62.300 0.108 0.000 1.036 370 V CB -1.155 30.729 31.823 0.102 0.000 0.654 370 V HN 0.427 nan 8.190 nan 0.000 0.451 371 G N -0.806 108.100 108.800 0.176 0.000 2.418 371 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.217 371 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.217 371 G C 1.533 176.649 174.900 0.360 0.000 1.158 371 G CA 0.919 46.197 45.100 0.297 0.000 0.771 371 G HN 0.456 nan 8.290 nan 0.000 0.545 372 F N 1.636 121.657 119.950 0.119 0.000 2.095 372 F HA -0.022 4.505 4.527 -0.001 0.000 0.298 372 F C 2.420 178.279 175.800 0.099 0.000 1.104 372 F CA 0.946 59.001 58.000 0.091 0.000 1.232 372 F CB -0.381 38.632 39.000 0.021 0.000 0.987 372 F HN 0.125 nan 8.300 nan 0.000 0.475 373 I N 0.020 120.582 120.570 -0.014 0.000 2.202 373 I HA -0.280 3.890 4.170 -0.001 0.000 0.242 373 I C 2.087 178.185 176.117 -0.032 0.000 1.091 373 I CA 1.554 62.792 61.300 -0.103 0.000 1.368 373 I CB -0.619 37.386 38.000 0.009 0.000 1.058 373 I HN 0.018 nan 8.210 nan 0.000 0.410 374 D N 0.120 120.489 120.400 -0.052 0.000 2.117 374 D HA -0.192 4.447 4.640 -0.001 0.000 0.197 374 D C 1.961 178.116 176.300 -0.241 0.000 0.987 374 D CA 1.777 55.652 54.000 -0.208 0.000 0.829 374 D CB -0.200 40.364 40.800 -0.394 0.000 0.961 374 D HN 0.429 nan 8.370 nan 0.000 0.460 375 Y N -0.848 119.493 120.300 0.070 0.000 2.509 375 Y HA 0.269 4.819 4.550 -0.000 0.000 0.270 375 Y C 2.047 178.002 175.900 0.091 0.000 1.103 375 Y CA 0.097 58.250 58.100 0.089 0.000 1.278 375 Y CB 0.659 39.177 38.460 0.096 0.000 1.087 375 Y HN -0.100 nan 8.280 nan 0.000 0.542 376 I N -2.579 118.079 120.570 0.147 0.000 3.650 376 I HA -0.062 4.108 4.170 -0.001 0.000 0.261 376 I C 1.669 177.767 176.117 -0.033 0.000 1.154 376 I CA 0.221 61.529 61.300 0.014 0.000 1.418 376 I CB -0.085 37.863 38.000 -0.086 0.000 1.539 376 I HN -0.238 nan 8.210 nan 0.000 0.449 377 V N 1.003 120.783 119.914 -0.223 0.000 2.323 377 V HA -0.253 3.867 4.120 -0.001 0.000 0.244 377 V C 2.440 178.602 176.094 0.112 0.000 1.041 377 V CA 1.987 64.202 62.300 -0.141 0.000 1.025 377 V CB -0.905 30.656 31.823 -0.436 0.000 0.656 377 V HN 0.473 nan 8.190 nan 0.000 0.451 378 H N 0.903 119.978 119.070 0.010 0.000 2.326 378 H HA -0.076 4.479 4.556 -0.001 0.000 0.301 378 H C -0.024 175.371 175.328 0.111 0.000 1.081 378 H CA 2.088 58.179 56.048 0.071 0.000 1.334 378 H CB -0.944 28.826 29.762 0.014 0.000 1.385 378 H HN 0.313 nan 8.280 nan 0.000 0.504 379 P HA -0.161 nan 4.420 nan 0.000 0.216 379 P C 1.929 179.293 177.300 0.107 0.000 1.153 379 P CA 0.952 64.152 63.100 0.168 0.000 0.858 379 P CB -0.160 31.654 31.700 0.191 0.000 0.789 380 L N -1.858 119.437 121.223 0.120 0.000 2.005 380 L HA -0.034 4.306 4.340 -0.001 0.000 0.207 380 L C 2.116 178.957 176.870 -0.048 0.000 1.072 380 L CA 1.754 56.614 54.840 0.035 0.000 0.744 380 L CB -1.451 40.623 42.059 0.025 0.000 0.895 380 L HN -0.061 nan 8.230 nan 0.000 0.433 381 W N 0.340 121.611 121.300 -0.049 0.000 2.402 381 W HA -0.114 4.546 4.660 -0.000 0.000 0.286 381 W C 2.651 179.129 176.519 -0.069 0.000 1.221 381 W CA 1.403 58.714 57.345 -0.057 0.000 1.257 381 W CB -0.052 29.324 29.460 -0.140 0.000 1.120 381 W HN 0.313 nan 8.180 nan 0.000 0.551 382 E N -0.437 119.767 120.200 0.006 0.000 2.110 382 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 382 E C 1.779 178.404 176.600 0.040 0.000 0.988 382 E CA 1.834 58.205 56.400 -0.048 0.000 0.804 382 E CB -0.071 29.552 29.700 -0.129 0.000 0.745 382 E HN 0.100 nan 8.360 nan 0.000 0.458 383 T N 0.645 115.228 114.554 0.048 0.000 2.812 383 T HA -0.153 4.196 4.350 -0.001 0.000 0.264 383 T C 1.237 175.961 174.700 0.040 0.000 1.042 383 T CA 0.975 63.096 62.100 0.035 0.000 1.140 383 T CB -0.443 68.443 68.868 0.029 0.000 0.870 383 T HN 0.427 nan 8.240 nan 0.000 0.445 384 W N 2.213 123.442 121.300 -0.119 0.000 2.355 384 W HA -0.141 4.519 4.660 -0.001 0.000 0.309 384 W C 2.487 178.977 176.519 -0.049 0.000 1.206 384 W CA 1.322 58.579 57.345 -0.147 0.000 1.284 384 W CB -0.503 28.745 29.460 -0.353 0.000 1.145 384 W HN 0.297 nan 8.180 nan 0.000 0.502 385 A N 0.320 123.227 122.820 0.146 0.000 1.940 385 A HA -0.280 4.040 4.320 -0.001 0.000 0.219 385 A C 1.756 179.337 177.584 -0.006 0.000 1.176 385 A CA 2.264 54.347 52.037 0.077 0.000 0.631 385 A CB -1.145 17.935 19.000 0.133 0.000 0.814 385 A HN 0.323 nan 8.150 nan 0.000 0.446 386 D N -0.536 119.857 120.400 -0.012 0.000 2.117 386 D HA -0.114 4.526 4.640 -0.001 0.000 0.198 386 D C 1.805 178.044 176.300 -0.103 0.000 0.982 386 D CA 1.116 55.102 54.000 -0.022 0.000 0.828 386 D CB -0.246 40.534 40.800 -0.032 0.000 0.967 386 D HN 0.276 nan 8.370 nan 0.000 0.464 387 L N 0.440 121.528 121.223 -0.224 0.000 2.083 387 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 387 L C 1.914 178.579 176.870 -0.341 0.000 1.083 387 L CA 1.569 56.214 54.840 -0.324 0.000 0.752 387 L CB -0.214 41.535 42.059 -0.515 0.000 0.899 387 L HN 0.120 nan 8.230 nan 0.000 0.433 388 V N -3.445 116.230 119.914 -0.399 0.000 3.214 388 V HA 0.202 4.321 4.120 -0.001 0.000 0.330 388 V C 0.954 176.970 176.094 -0.131 0.000 1.403 388 V CA -0.689 61.433 62.300 -0.297 0.000 1.143 388 V CB -1.370 30.213 31.823 -0.400 0.000 1.098 388 V HN 0.372 nan 8.190 nan 0.000 0.463 389 H N 4.222 123.199 119.070 -0.155 0.000 3.140 389 H HA 0.114 4.669 4.556 -0.001 0.000 0.316 389 H C -1.753 173.529 175.328 -0.077 0.000 0.986 389 H CA 0.181 56.173 56.048 -0.094 0.000 1.397 389 H CB 1.820 31.535 29.762 -0.078 0.000 1.377 389 H HN 0.371 nan 8.280 nan 0.000 0.585 390 P HA 0.107 nan 4.420 nan 0.000 0.266 390 P C 0.196 177.305 177.300 -0.319 0.000 1.561 390 P CA -0.234 62.416 63.100 -0.751 0.000 1.089 390 P CB 0.409 31.692 31.700 -0.695 0.000 1.534 391 D N 1.742 122.030 120.400 -0.187 0.000 2.133 391 D HA -0.141 4.499 4.640 -0.001 0.000 0.195 391 D C 1.636 177.878 176.300 -0.096 0.000 0.997 391 D CA 1.624 55.556 54.000 -0.112 0.000 0.840 391 D CB -0.426 40.334 40.800 -0.067 0.000 0.947 391 D HN 0.244 nan 8.370 nan 0.000 0.452 392 A N 0.114 122.892 122.820 -0.070 0.000 2.415 392 A HA 0.086 4.405 4.320 -0.001 0.000 0.248 392 A C 1.739 179.274 177.584 -0.082 0.000 1.299 392 A CA -0.037 51.977 52.037 -0.039 0.000 0.899 392 A CB 0.063 19.171 19.000 0.179 0.000 0.997 392 A HN -0.033 nan 8.150 nan 0.000 0.506 393 Q N 0.984 120.715 119.800 -0.114 0.000 2.096 393 Q HA -0.188 4.152 4.340 -0.001 0.000 0.204 393 Q C 1.067 177.013 176.000 -0.090 0.000 0.982 393 Q CA 2.329 58.074 55.803 -0.097 0.000 0.850 393 Q CB -0.164 28.500 28.738 -0.123 0.000 0.901 393 Q HN 0.614 nan 8.270 nan 0.000 0.422 394 D N -0.516 119.817 120.400 -0.112 0.000 2.144 394 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 394 D C 1.867 178.078 176.300 -0.147 0.000 0.978 394 D CA 1.039 54.978 54.000 -0.102 0.000 0.833 394 D CB -0.050 40.697 40.800 -0.089 0.000 0.961 394 D HN 0.376 nan 8.370 nan 0.000 0.470 395 I N 0.409 120.821 120.570 -0.264 0.000 2.202 395 I HA -0.230 3.940 4.170 -0.001 0.000 0.242 395 I C 2.361 178.296 176.117 -0.303 0.000 1.091 395 I CA 0.469 61.518 61.300 -0.418 0.000 1.368 395 I CB -0.079 37.452 38.000 -0.781 0.000 1.058 395 I HN -0.019 nan 8.210 nan 0.000 0.410 396 L N 0.799 121.907 121.223 -0.191 0.000 2.083 396 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 396 L C 1.923 178.769 176.870 -0.040 0.000 1.083 396 L CA 1.974 56.751 54.840 -0.104 0.000 0.752 396 L CB -0.721 41.322 42.059 -0.027 0.000 0.899 396 L HN 0.171 nan 8.230 nan 0.000 0.433 397 D N -1.245 119.135 120.400 -0.033 0.000 2.117 397 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 397 D C 2.062 178.367 176.300 0.008 0.000 0.987 397 D CA 1.789 55.791 54.000 0.003 0.000 0.829 397 D CB -0.230 40.568 40.800 -0.003 0.000 0.961 397 D HN 0.345 nan 8.370 nan 0.000 0.460 398 T N 1.238 115.778 114.554 -0.023 0.000 2.777 398 T HA -0.126 4.224 4.350 -0.001 0.000 0.266 398 T C 1.920 176.623 174.700 0.003 0.000 1.040 398 T CA 0.491 62.591 62.100 -0.001 0.000 1.141 398 T CB -0.321 68.547 68.868 -0.001 0.000 0.868 398 T HN 0.040 nan 8.240 nan 0.000 0.444 399 L N 1.534 122.724 121.223 -0.055 0.000 2.042 399 L HA -0.091 4.248 4.340 -0.001 0.000 0.210 399 L C 2.222 179.135 176.870 0.072 0.000 1.076 399 L CA 1.858 56.668 54.840 -0.050 0.000 0.749 399 L CB -0.627 41.354 42.059 -0.131 0.000 0.893 399 L HN 0.265 nan 8.230 nan 0.000 0.432 400 E N -0.773 119.487 120.200 0.099 0.000 2.106 400 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 400 E C 1.772 178.440 176.600 0.113 0.000 0.984 400 E CA 1.142 57.612 56.400 0.116 0.000 0.806 400 E CB -0.122 29.648 29.700 0.116 0.000 0.750 400 E HN 0.549 nan 8.360 nan 0.000 0.458 401 D N 0.552 121.016 120.400 0.107 0.000 2.117 401 D HA -0.110 4.529 4.640 -0.001 0.000 0.198 401 D C 1.618 178.041 176.300 0.204 0.000 0.982 401 D CA 0.771 54.847 54.000 0.128 0.000 0.828 401 D CB -0.267 40.590 40.800 0.095 0.000 0.967 401 D HN 0.062 nan 8.370 nan 0.000 0.464 402 N N 0.541 119.374 118.700 0.222 0.000 2.188 402 N HA -0.118 4.622 4.740 -0.001 0.000 0.184 402 N C 1.743 177.552 175.510 0.497 0.000 1.018 402 N CA 0.395 53.672 53.050 0.378 0.000 0.858 402 N CB -0.164 38.567 38.487 0.408 0.000 0.989 402 N HN 0.136 nan 8.380 nan 0.000 0.426 403 R N 1.653 122.354 120.500 0.336 0.000 2.081 403 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 403 R C 1.783 178.238 176.300 0.258 0.000 1.131 403 R CA 1.223 57.498 56.100 0.292 0.000 0.960 403 R CB -0.296 30.094 30.300 0.150 0.000 0.856 403 R HN 0.389 nan 8.270 nan 0.000 0.436 404 E N -0.886 119.436 120.200 0.205 0.000 2.110 404 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 404 E C 1.788 178.492 176.600 0.172 0.000 0.988 404 E CA 1.365 57.855 56.400 0.150 0.000 0.804 404 E CB -0.364 29.408 29.700 0.120 0.000 0.745 404 E HN 0.441 nan 8.360 nan 0.000 0.458 405 W N 0.162 121.505 121.300 0.073 0.000 2.354 405 W HA -0.240 4.419 4.660 -0.001 0.000 0.315 405 W C 1.818 178.327 176.519 -0.016 0.000 1.206 405 W CA 1.815 59.162 57.345 0.003 0.000 1.290 405 W CB -0.568 28.867 29.460 -0.041 0.000 1.152 405 W HN 0.130 nan 8.180 nan 0.000 0.489 406 Y N 0.598 121.056 120.300 0.263 0.000 2.181 406 Y HA -0.307 4.243 4.550 -0.000 0.000 0.288 406 Y C 2.694 178.536 175.900 -0.097 0.000 1.146 406 Y CA 2.360 60.491 58.100 0.052 0.000 1.164 406 Y CB -1.163 37.429 38.460 0.220 0.000 0.982 406 Y HN 0.064 nan 8.280 nan 0.000 0.515 407 Q N 0.420 120.294 119.800 0.124 0.000 2.084 407 Q HA -0.175 4.165 4.340 -0.001 0.000 0.202 407 Q C 2.331 178.295 176.000 -0.059 0.000 0.978 407 Q CA 2.193 58.021 55.803 0.041 0.000 0.844 407 Q CB -0.561 28.208 28.738 0.051 0.000 0.898 407 Q HN 0.429 nan 8.270 nan 0.000 0.426 408 S N -1.280 114.337 115.700 -0.139 0.000 2.442 408 S HA -0.138 4.331 4.470 -0.001 0.000 0.236 408 S C 1.844 176.285 174.600 -0.265 0.000 1.007 408 S CA 1.388 59.470 58.200 -0.196 0.000 0.965 408 S CB -0.918 62.146 63.200 -0.227 0.000 0.773 408 S HN 0.606 nan 8.310 nan 0.000 0.504 409 T N -0.464 113.872 114.554 -0.363 0.000 3.067 409 T HA 0.263 4.612 4.350 -0.001 0.000 0.261 409 T C 1.658 176.263 174.700 -0.159 0.000 1.110 409 T CA 0.417 62.315 62.100 -0.336 0.000 1.113 409 T CB -0.636 67.938 68.868 -0.490 0.000 0.917 409 T HN 0.459 nan 8.240 nan 0.000 0.499 410 I N 2.068 122.579 120.570 -0.099 0.000 2.193 410 I HA 0.072 4.241 4.170 -0.001 0.000 0.240 410 I C -0.519 175.575 176.117 -0.038 0.000 1.084 410 I CA 0.083 61.358 61.300 -0.041 0.000 1.365 410 I CB -1.361 36.635 38.000 -0.007 0.000 1.064 410 I HN 0.351 nan 8.210 nan 0.000 0.410 411 P HA 0.000 nan 4.420 nan 0.000 0.216 411 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 411 P CB 0.000 31.682 31.700 -0.030 0.000 0.726