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 3cvz_1_D DATA FIRST_RESID 8 DATA SEQUENCE YTVVKNDWKK AVKQLQDGLK DNSIGKITVS FNDGVVGEVA PKSANKKADR DATA SEQUENCE DAAAEKLYNL VNTQLDKLGD GDYVDFSVDY NLENKIITNQ ADAEAIVTKL DATA SEQUENCE NSLNEKTLID IATKDTFGMV SKTQDSEGKN VAATKALKVK DVATFGLKSG DATA SEQUENCE GSEDTGYVVE MKAGAVEDKY GKVGDSTAGI AINLPSTGLE YAGKGTTIDF DATA SEQUENCE NKTLKVDVTG GSTPSAVAVS GFVTKDDTDL AKSGTINVRV IN 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.914 175.900 0.024 0.000 1.272 8 Y CA 0.000 58.108 58.100 0.014 0.000 1.940 8 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 9 T N 1.768 116.461 114.554 0.233 0.000 2.889 9 T HA 0.664 5.012 4.350 -0.003 0.000 0.315 9 T C -1.949 172.841 174.700 0.148 0.000 1.291 9 T CA -0.689 61.500 62.100 0.147 0.000 1.028 9 T CB 1.947 70.857 68.868 0.071 0.000 1.235 9 T HN 0.691 nan 8.240 nan 0.000 0.491 10 V N 1.984 121.979 119.914 0.134 0.000 2.932 10 V HA 0.729 4.847 4.120 -0.003 0.000 0.307 10 V C -0.558 175.610 176.094 0.123 0.000 1.147 10 V CA -0.638 61.736 62.300 0.123 0.000 0.951 10 V CB 1.815 33.712 31.823 0.123 0.000 1.031 10 V HN 0.844 nan 8.190 nan 0.000 0.426 11 V N 4.804 124.781 119.914 0.104 0.000 3.566 11 V HA 0.122 4.240 4.120 -0.003 0.000 0.301 11 V C 1.793 177.975 176.094 0.146 0.000 1.105 11 V CA 0.808 63.170 62.300 0.103 0.000 1.142 11 V CB 0.226 32.097 31.823 0.080 0.000 1.107 11 V HN 1.123 nan 8.190 nan 0.000 0.481 12 K N 0.953 121.436 120.400 0.138 0.000 2.097 12 K HA -0.189 4.129 4.320 -0.003 0.000 0.206 12 K C 1.761 178.531 176.600 0.283 0.000 1.049 12 K CA 1.826 58.223 56.287 0.183 0.000 0.933 12 K CB -0.182 32.384 32.500 0.110 0.000 0.717 12 K HN 0.667 nan 8.250 nan 0.000 0.442 13 N N 1.509 120.316 118.700 0.179 0.000 2.166 13 N HA -0.119 4.619 4.740 -0.003 0.000 0.186 13 N C 0.210 175.766 175.510 0.077 0.000 1.019 13 N CA 1.243 54.377 53.050 0.140 0.000 0.856 13 N CB -0.078 38.453 38.487 0.074 0.000 0.993 13 N HN 0.263 nan 8.380 nan 0.000 0.426 14 D N -0.094 120.353 120.400 0.077 0.000 2.538 14 D HA -0.016 4.622 4.640 -0.003 0.000 0.234 14 D C 1.477 177.795 176.300 0.030 0.000 1.191 14 D CA -0.223 53.780 54.000 0.004 0.000 0.828 14 D CB -0.513 40.299 40.800 0.019 0.000 0.981 14 D HN 0.540 nan 8.370 nan 0.000 0.490 15 W N 1.226 122.530 121.300 0.007 0.000 2.409 15 W HA -0.002 4.658 4.660 -0.001 0.000 0.299 15 W C 1.196 177.687 176.519 -0.046 0.000 1.203 15 W CA 0.210 57.556 57.345 0.002 0.000 1.298 15 W CB -0.506 28.970 29.460 0.026 0.000 1.127 15 W HN -0.142 nan 8.180 nan 0.000 0.528 16 K N 0.867 120.536 120.400 -1.219 0.000 2.147 16 K HA -0.141 4.178 4.320 -0.003 0.000 0.205 16 K C 2.193 178.502 176.600 -0.485 0.000 1.049 16 K CA 1.529 57.099 56.287 -1.195 0.000 0.936 16 K CB -0.071 31.747 32.500 -1.138 0.000 0.722 16 K HN 0.098 nan 8.250 nan 0.000 0.446 17 K N 0.252 120.458 120.400 -0.324 0.000 2.007 17 K HA -0.050 4.268 4.320 -0.003 0.000 0.206 17 K C 2.225 178.736 176.600 -0.149 0.000 1.047 17 K CA 1.133 57.309 56.287 -0.184 0.000 0.937 17 K CB -0.201 32.223 32.500 -0.126 0.000 0.718 17 K HN 0.067 nan 8.250 nan 0.000 0.438 18 A N 1.331 124.080 122.820 -0.119 0.000 1.972 18 A HA -0.090 4.228 4.320 -0.003 0.000 0.219 18 A C 2.431 179.896 177.584 -0.198 0.000 1.169 18 A CA 1.195 53.156 52.037 -0.126 0.000 0.635 18 A CB -0.553 18.413 19.000 -0.057 0.000 0.810 18 A HN 0.061 nan 8.150 nan 0.000 0.446 19 V N 0.052 119.861 119.914 -0.175 0.000 2.427 19 V HA -0.226 3.892 4.120 -0.003 0.000 0.248 19 V C 2.366 178.379 176.094 -0.136 0.000 1.051 19 V CA 2.227 64.412 62.300 -0.192 0.000 1.048 19 V CB -0.516 31.272 31.823 -0.059 0.000 0.666 19 V HN 0.555 nan 8.190 nan 0.000 0.456 20 K N -0.534 119.798 120.400 -0.114 0.000 2.211 20 K HA -0.204 4.114 4.320 -0.003 0.000 0.203 20 K C 2.171 178.721 176.600 -0.085 0.000 1.050 20 K CA 1.131 57.378 56.287 -0.068 0.000 0.945 20 K CB -0.112 32.348 32.500 -0.067 0.000 0.732 20 K HN 0.494 nan 8.250 nan 0.000 0.451 21 Q N 1.137 120.864 119.800 -0.122 0.000 1.948 21 Q HA -0.183 4.156 4.340 -0.003 0.000 0.205 21 Q C 2.120 178.040 176.000 -0.132 0.000 0.992 21 Q CA 1.605 57.328 55.803 -0.134 0.000 0.849 21 Q CB -0.150 28.483 28.738 -0.174 0.000 0.918 21 Q HN 0.239 nan 8.270 nan 0.000 0.421 22 L N 0.441 121.562 121.223 -0.171 0.000 2.021 22 L HA -0.307 4.031 4.340 -0.003 0.000 0.215 22 L C 2.660 179.482 176.870 -0.081 0.000 1.074 22 L CA 1.735 56.484 54.840 -0.151 0.000 0.760 22 L CB -0.786 41.129 42.059 -0.240 0.000 0.889 22 L HN 0.336 nan 8.230 nan 0.000 0.433 23 Q N 0.063 119.826 119.800 -0.061 0.000 2.014 23 Q HA -0.254 4.085 4.340 -0.003 0.000 0.207 23 Q C 2.059 178.049 176.000 -0.017 0.000 0.993 23 Q CA 2.005 57.800 55.803 -0.013 0.000 0.850 23 Q CB -0.304 28.446 28.738 0.019 0.000 0.916 23 Q HN 0.530 nan 8.270 nan 0.000 0.417 24 D N -0.414 119.967 120.400 -0.031 0.000 2.133 24 D HA -0.143 4.495 4.640 -0.003 0.000 0.195 24 D C 1.831 178.115 176.300 -0.027 0.000 0.997 24 D CA 1.545 55.528 54.000 -0.028 0.000 0.840 24 D CB -0.431 40.346 40.800 -0.039 0.000 0.947 24 D HN 0.432 nan 8.370 nan 0.000 0.452 25 G N 0.344 109.120 108.800 -0.041 0.000 2.448 25 G HA2 -0.123 3.836 3.960 -0.003 0.000 0.218 25 G HA3 -0.123 3.836 3.960 -0.003 0.000 0.218 25 G C 1.824 176.721 174.900 -0.005 0.000 1.135 25 G CA 0.010 45.093 45.100 -0.029 0.000 0.784 25 G HN 0.230 nan 8.290 nan 0.000 0.543 26 L N -0.288 120.933 121.223 -0.003 0.000 2.109 26 L HA 0.046 4.385 4.340 -0.003 0.000 0.207 26 L C 2.848 179.722 176.870 0.007 0.000 1.086 26 L CA 0.966 55.812 54.840 0.010 0.000 0.760 26 L CB -0.149 41.919 42.059 0.015 0.000 0.910 26 L HN 0.123 nan 8.230 nan 0.000 0.437 27 K N -0.010 120.392 120.400 0.003 0.000 2.283 27 K HA -0.159 4.159 4.320 -0.003 0.000 0.202 27 K C 0.983 177.584 176.600 0.002 0.000 1.048 27 K CA 1.425 57.714 56.287 0.004 0.000 0.948 27 K CB -0.071 32.432 32.500 0.004 0.000 0.742 27 K HN 0.445 nan 8.250 nan 0.000 0.458 28 D N -1.764 118.636 120.400 0.000 0.000 2.433 28 D HA -0.007 4.632 4.640 -0.003 0.000 0.211 28 D C 0.122 176.420 176.300 -0.004 0.000 1.114 28 D CA -0.182 53.817 54.000 -0.002 0.000 0.837 28 D CB 0.198 40.997 40.800 -0.002 0.000 0.984 28 D HN -0.069 nan 8.370 nan 0.000 0.505 29 N N -0.821 117.881 118.700 0.002 0.000 2.967 29 N HA -0.220 4.519 4.740 -0.003 0.000 0.241 29 N C 0.694 176.213 175.510 0.015 0.000 0.983 29 N CA 1.070 54.122 53.050 0.003 0.000 0.918 29 N CB -1.553 36.927 38.487 -0.011 0.000 1.109 29 N HN 0.272 nan 8.380 nan 0.000 0.567 30 S N -0.416 115.301 115.700 0.029 0.000 2.325 30 S HA 0.103 4.571 4.470 -0.003 0.000 0.213 30 S C 1.146 175.803 174.600 0.095 0.000 1.031 30 S CA 0.648 58.889 58.200 0.068 0.000 0.984 30 S CB -0.269 62.979 63.200 0.081 0.000 0.939 30 S HN 0.360 nan 8.310 nan 0.000 0.438 31 I N 3.110 123.733 120.570 0.088 0.000 2.792 31 I HA 0.076 4.244 4.170 -0.003 0.000 0.284 31 I C 1.572 177.726 176.117 0.062 0.000 1.166 31 I CA 0.006 61.365 61.300 0.098 0.000 1.375 31 I CB 0.153 38.188 38.000 0.058 0.000 1.421 31 I HN 0.439 nan 8.210 nan 0.000 0.544 32 G N 6.263 115.099 108.800 0.060 0.000 2.777 32 G HA2 -0.008 3.950 3.960 -0.003 0.000 0.211 32 G HA3 -0.008 3.950 3.960 -0.003 0.000 0.211 32 G C 0.525 175.445 174.900 0.033 0.000 1.149 32 G CA 0.157 45.276 45.100 0.032 0.000 0.785 32 G HN 0.627 nan 8.290 nan 0.000 0.536 33 K N -0.232 120.196 120.400 0.047 0.000 2.622 33 K HA 0.304 4.622 4.320 -0.003 0.000 0.263 33 K C -1.656 174.982 176.600 0.063 0.000 0.947 33 K CA -0.658 55.656 56.287 0.045 0.000 0.885 33 K CB 0.968 33.488 32.500 0.033 0.000 1.362 33 K HN -0.007 nan 8.250 nan 0.000 0.413 34 I N 1.203 121.812 120.570 0.065 0.000 3.100 34 I HA 0.523 4.692 4.170 -0.003 0.000 0.312 34 I C -0.422 175.737 176.117 0.070 0.000 1.063 34 I CA -1.115 60.237 61.300 0.088 0.000 1.031 34 I CB 2.407 40.479 38.000 0.120 0.000 1.243 34 I HN 0.568 nan 8.210 nan 0.000 0.483 35 T N 2.030 116.629 114.554 0.075 0.000 3.109 35 T HA 0.367 4.715 4.350 -0.003 0.000 0.311 35 T C -0.670 174.020 174.700 -0.017 0.000 1.011 35 T CA -0.426 61.686 62.100 0.020 0.000 1.026 35 T CB 1.800 70.672 68.868 0.008 0.000 1.047 35 T HN 0.181 nan 8.240 nan 0.000 0.448 36 V N 2.590 122.439 119.914 -0.108 0.000 2.539 36 V HA 0.699 4.817 4.120 -0.003 0.000 0.292 36 V C 0.201 176.090 176.094 -0.340 0.000 1.045 36 V CA -0.476 61.650 62.300 -0.289 0.000 0.945 36 V CB 1.804 33.390 31.823 -0.394 0.000 0.993 36 V HN 0.941 nan 8.190 nan 0.000 0.464 37 S N 3.733 119.221 115.700 -0.353 0.000 2.594 37 S HA 0.652 5.121 4.470 -0.003 0.000 0.296 37 S C -1.046 173.470 174.600 -0.139 0.000 1.124 37 S CA -0.361 57.699 58.200 -0.234 0.000 1.011 37 S CB 0.868 64.027 63.200 -0.069 0.000 1.016 37 S HN 0.429 nan 8.310 nan 0.000 0.485 38 F N 3.447 123.298 119.950 -0.165 0.000 2.350 38 F HA 0.380 4.905 4.527 -0.003 0.000 0.365 38 F C 0.807 176.450 175.800 -0.263 0.000 1.122 38 F CA -1.486 56.382 58.000 -0.219 0.000 1.139 38 F CB -0.315 38.568 39.000 -0.195 0.000 1.220 38 F HN 0.519 nan 8.300 nan 0.000 0.499 39 N N 2.590 121.117 118.700 -0.289 0.000 2.725 39 N HA -0.241 4.498 4.740 -0.003 0.000 0.251 39 N C -0.209 175.274 175.510 -0.045 0.000 1.031 39 N CA 1.200 53.927 53.050 -0.538 0.000 0.720 39 N CB -1.174 37.020 38.487 -0.488 0.000 0.930 39 N HN 0.617 nan 8.380 nan 0.000 0.543 40 D N -3.836 116.635 120.400 0.118 0.000 3.079 40 D HA -0.154 4.485 4.640 -0.003 0.000 0.214 40 D C 0.658 176.974 176.300 0.027 0.000 1.145 40 D CA 1.846 55.906 54.000 0.100 0.000 0.958 40 D CB -1.352 39.526 40.800 0.130 0.000 1.117 40 D HN 0.687 nan 8.370 nan 0.000 0.416 41 G N 0.649 109.448 108.800 -0.001 0.000 2.571 41 G HA2 0.424 4.383 3.960 -0.003 0.000 0.327 41 G HA3 0.424 4.383 3.960 -0.003 0.000 0.327 41 G C 0.325 175.183 174.900 -0.069 0.000 1.008 41 G CA -0.341 44.745 45.100 -0.023 0.000 1.136 41 G HN 0.223 nan 8.290 nan 0.000 0.444 42 V N 3.218 123.092 119.914 -0.066 0.000 2.625 42 V HA -0.096 4.022 4.120 -0.003 0.000 0.305 42 V C 1.262 177.271 176.094 -0.142 0.000 1.055 42 V CA 0.814 63.054 62.300 -0.100 0.000 1.209 42 V CB 1.123 32.909 31.823 -0.062 0.000 0.877 42 V HN 0.485 nan 8.190 nan 0.000 0.489 43 V N 5.376 125.152 119.914 -0.229 0.000 3.379 43 V HA 0.568 4.686 4.120 -0.003 0.000 0.249 43 V C 0.836 176.814 176.094 -0.192 0.000 1.184 43 V CA 1.101 63.230 62.300 -0.286 0.000 1.106 43 V CB 0.162 31.611 31.823 -0.624 0.000 0.826 43 V HN 1.187 nan 8.190 nan 0.000 0.465 44 G N 0.765 109.471 108.800 -0.157 0.000 2.341 44 G HA2 0.366 4.324 3.960 -0.003 0.000 0.293 44 G HA3 0.366 4.324 3.960 -0.003 0.000 0.293 44 G C -1.608 173.254 174.900 -0.063 0.000 1.298 44 G CA -0.129 44.914 45.100 -0.094 0.000 0.868 44 G HN 0.348 nan 8.290 nan 0.000 0.540 45 E N -0.857 119.325 120.200 -0.029 0.000 2.281 45 E HA 0.582 4.930 4.350 -0.003 0.000 0.266 45 E C -1.424 175.184 176.600 0.013 0.000 0.893 45 E CA -0.888 55.510 56.400 -0.003 0.000 0.798 45 E CB 2.203 31.901 29.700 -0.002 0.000 1.245 45 E HN 0.440 nan 8.360 nan 0.000 0.410 46 V N 2.388 122.321 119.914 0.031 0.000 2.439 46 V HA 0.815 4.934 4.120 -0.003 0.000 0.282 46 V C -0.122 175.994 176.094 0.036 0.000 1.039 46 V CA 0.103 62.426 62.300 0.039 0.000 0.913 46 V CB 1.007 32.865 31.823 0.060 0.000 0.983 46 V HN 0.898 nan 8.190 nan 0.000 0.460 47 A N 6.444 129.281 122.820 0.029 0.000 2.594 47 A HA 0.837 5.156 4.320 -0.003 0.000 0.296 47 A C -3.152 174.444 177.584 0.019 0.000 1.061 47 A CA -1.279 50.772 52.037 0.024 0.000 0.689 47 A CB 1.674 20.686 19.000 0.020 0.000 1.280 47 A HN 0.618 nan 8.150 nan 0.000 0.406 48 P HA 0.258 nan 4.420 nan 0.000 0.271 48 P C 0.490 177.794 177.300 0.008 0.000 1.216 48 P CA -0.164 62.944 63.100 0.012 0.000 0.776 48 P CB 0.724 32.429 31.700 0.008 0.000 0.881 49 K N 0.385 120.788 120.400 0.007 0.000 2.002 49 K HA -0.033 4.285 4.320 -0.003 0.000 0.209 49 K C 0.807 177.407 176.600 0.001 0.000 1.048 49 K CA 1.335 57.624 56.287 0.004 0.000 0.930 49 K CB -0.132 32.370 32.500 0.003 0.000 0.714 49 K HN 0.369 nan 8.250 nan 0.000 0.438 50 S N -1.372 114.328 115.700 -0.001 0.000 2.605 50 S HA 0.463 4.931 4.470 -0.003 0.000 0.308 50 S C 0.111 174.708 174.600 -0.006 0.000 1.113 50 S CA -0.632 57.565 58.200 -0.004 0.000 1.049 50 S CB 1.730 64.927 63.200 -0.006 0.000 1.001 50 S HN 0.255 nan 8.310 nan 0.000 0.480 51 A N 4.215 127.031 122.820 -0.007 0.000 2.066 51 A HA -0.025 4.293 4.320 -0.003 0.000 0.218 51 A C 1.382 178.957 177.584 -0.015 0.000 1.157 51 A CA 1.477 53.509 52.037 -0.008 0.000 0.670 51 A CB -0.632 18.363 19.000 -0.008 0.000 0.804 51 A HN 0.912 nan 8.150 nan 0.000 0.453 52 N N -0.472 118.217 118.700 -0.019 0.000 2.370 52 N HA 0.051 4.790 4.740 -0.003 0.000 0.198 52 N C -0.325 175.168 175.510 -0.028 0.000 1.156 52 N CA 0.185 53.218 53.050 -0.027 0.000 0.839 52 N CB 0.218 38.688 38.487 -0.029 0.000 0.989 52 N HN 0.037 nan 8.380 nan 0.000 0.468 53 K N 0.599 120.987 120.400 -0.020 0.000 2.274 53 K HA 0.168 4.486 4.320 -0.003 0.000 0.262 53 K C 0.446 177.038 176.600 -0.014 0.000 0.961 53 K CA -0.441 55.835 56.287 -0.018 0.000 0.833 53 K CB 2.523 35.017 32.500 -0.011 0.000 1.102 53 K HN 0.013 nan 8.250 nan 0.000 0.436 54 K N 2.226 122.617 120.400 -0.015 0.000 2.026 54 K HA -0.161 4.157 4.320 -0.003 0.000 0.208 54 K C 1.660 178.259 176.600 -0.001 0.000 1.048 54 K CA 1.758 58.041 56.287 -0.008 0.000 0.929 54 K CB 0.031 32.528 32.500 -0.005 0.000 0.713 54 K HN 0.634 nan 8.250 nan 0.000 0.439 55 A N 1.276 124.095 122.820 -0.001 0.000 1.940 55 A HA -0.226 4.092 4.320 -0.003 0.000 0.219 55 A C 1.634 179.220 177.584 0.003 0.000 1.176 55 A CA 2.256 54.294 52.037 0.002 0.000 0.631 55 A CB -0.671 18.330 19.000 0.001 0.000 0.814 55 A HN 0.439 nan 8.150 nan 0.000 0.446 56 D N -0.942 119.459 120.400 0.002 0.000 2.117 56 D HA -0.069 4.569 4.640 -0.003 0.000 0.198 56 D C 2.318 178.623 176.300 0.008 0.000 0.982 56 D CA 1.086 55.088 54.000 0.004 0.000 0.828 56 D CB -0.175 40.626 40.800 0.001 0.000 0.967 56 D HN 0.440 nan 8.370 nan 0.000 0.464 57 R N 0.417 120.920 120.500 0.006 0.000 2.075 57 R HA -0.070 4.269 4.340 -0.003 0.000 0.232 57 R C 1.519 177.827 176.300 0.013 0.000 1.126 57 R CA 1.094 57.199 56.100 0.009 0.000 0.963 57 R CB -0.171 30.131 30.300 0.004 0.000 0.858 57 R HN 0.179 nan 8.270 nan 0.000 0.435 58 D N 1.000 121.406 120.400 0.011 0.000 2.104 58 D HA -0.152 4.486 4.640 -0.003 0.000 0.194 58 D C 1.860 178.171 176.300 0.019 0.000 0.994 58 D CA 1.675 55.683 54.000 0.013 0.000 0.830 58 D CB -0.310 40.495 40.800 0.008 0.000 0.959 58 D HN 0.233 nan 8.370 nan 0.000 0.452 59 A N 1.057 123.887 122.820 0.017 0.000 1.877 59 A HA -0.076 4.242 4.320 -0.003 0.000 0.216 59 A C 2.343 179.945 177.584 0.031 0.000 1.186 59 A CA 2.476 54.525 52.037 0.021 0.000 0.620 59 A CB -0.920 18.090 19.000 0.016 0.000 0.822 59 A HN 0.236 nan 8.150 nan 0.000 0.443 60 A N -0.108 122.730 122.820 0.029 0.000 1.917 60 A HA 0.030 4.348 4.320 -0.003 0.000 0.219 60 A C 2.520 180.135 177.584 0.051 0.000 1.182 60 A CA 2.581 54.640 52.037 0.037 0.000 0.633 60 A CB -1.090 17.928 19.000 0.030 0.000 0.819 60 A HN 1.134 nan 8.150 nan 0.000 0.448 61 A N -0.850 121.999 122.820 0.047 0.000 1.873 61 A HA -0.117 4.202 4.320 -0.003 0.000 0.215 61 A C 1.943 179.583 177.584 0.094 0.000 1.186 61 A CA 1.623 53.697 52.037 0.062 0.000 0.616 61 A CB -0.457 18.570 19.000 0.044 0.000 0.823 61 A HN 0.440 nan 8.150 nan 0.000 0.442 62 E N 0.301 120.544 120.200 0.071 0.000 2.118 62 E HA -0.192 4.156 4.350 -0.003 0.000 0.195 62 E C 1.920 178.590 176.600 0.117 0.000 0.992 62 E CA 1.334 57.780 56.400 0.077 0.000 0.804 62 E CB -0.292 29.426 29.700 0.030 0.000 0.741 62 E HN 0.652 nan 8.360 nan 0.000 0.458 63 K N 0.235 120.692 120.400 0.096 0.000 2.097 63 K HA -0.128 4.191 4.320 -0.003 0.000 0.206 63 K C 2.238 178.921 176.600 0.137 0.000 1.049 63 K CA 0.578 56.924 56.287 0.099 0.000 0.933 63 K CB -0.194 32.347 32.500 0.067 0.000 0.717 63 K HN -0.016 nan 8.250 nan 0.000 0.442 64 L N 0.321 121.632 121.223 0.146 0.000 1.989 64 L HA -0.236 4.103 4.340 -0.003 0.000 0.211 64 L C 2.170 179.180 176.870 0.234 0.000 1.071 64 L CA 1.675 56.619 54.840 0.173 0.000 0.749 64 L CB -0.522 41.623 42.059 0.144 0.000 0.890 64 L HN 0.185 nan 8.230 nan 0.000 0.431 65 Y N 0.076 120.455 120.300 0.132 0.000 2.097 65 Y HA -0.357 4.191 4.550 -0.003 0.000 0.282 65 Y C 2.482 178.477 175.900 0.157 0.000 1.152 65 Y CA 1.917 60.120 58.100 0.171 0.000 1.136 65 Y CB -0.125 38.416 38.460 0.134 0.000 0.975 65 Y HN 0.346 nan 8.280 nan 0.000 0.498 66 N N 0.541 119.492 118.700 0.417 0.000 2.094 66 N HA -0.225 4.514 4.740 -0.003 0.000 0.191 66 N C 1.739 177.371 175.510 0.203 0.000 1.023 66 N CA 1.645 54.863 53.050 0.279 0.000 0.857 66 N CB -0.746 37.838 38.487 0.162 0.000 1.013 66 N HN 0.425 nan 8.380 nan 0.000 0.426 67 L N 0.617 121.943 121.223 0.172 0.000 2.005 67 L HA -0.044 4.295 4.340 -0.003 0.000 0.207 67 L C 1.877 178.841 176.870 0.157 0.000 1.072 67 L CA 1.451 56.366 54.840 0.125 0.000 0.744 67 L CB -0.553 41.555 42.059 0.082 0.000 0.895 67 L HN 0.135 nan 8.230 nan 0.000 0.433 68 V N -3.115 116.905 119.914 0.177 0.000 3.643 68 V HA 0.167 4.286 4.120 -0.003 0.000 0.280 68 V C 2.069 178.147 176.094 -0.026 0.000 1.351 68 V CA 0.788 63.224 62.300 0.228 0.000 1.073 68 V CB -0.905 31.101 31.823 0.305 0.000 0.863 68 V HN 0.532 nan 8.190 nan 0.000 0.436 69 N N 2.392 121.061 118.700 -0.051 0.000 2.122 69 N HA -0.266 4.472 4.740 -0.003 0.000 0.199 69 N C 1.611 176.967 175.510 -0.256 0.000 1.007 69 N CA 2.965 55.920 53.050 -0.159 0.000 0.892 69 N CB -0.682 37.911 38.487 0.177 0.000 1.050 69 N HN 0.580 nan 8.380 nan 0.000 0.468 70 T N -0.892 113.583 114.554 -0.131 0.000 2.852 70 T HA -0.072 4.276 4.350 -0.003 0.000 0.256 70 T C 1.666 176.198 174.700 -0.281 0.000 1.038 70 T CA 1.198 63.207 62.100 -0.151 0.000 1.141 70 T CB -0.283 68.548 68.868 -0.061 0.000 0.869 70 T HN 0.375 nan 8.240 nan 0.000 0.439 71 Q N 0.523 120.108 119.800 -0.358 0.000 2.369 71 Q HA 0.148 4.486 4.340 -0.003 0.000 0.206 71 Q C 1.865 177.525 176.000 -0.566 0.000 0.963 71 Q CA 1.129 56.565 55.803 -0.612 0.000 0.894 71 Q CB -0.458 27.435 28.738 -1.409 0.000 0.965 71 Q HN 0.463 nan 8.270 nan 0.000 0.475 72 L N -0.482 120.378 121.223 -0.605 0.000 2.162 72 L HA -0.008 4.330 4.340 -0.003 0.000 0.205 72 L C 1.658 177.989 176.870 -0.898 0.000 1.086 72 L CA 1.206 55.563 54.840 -0.805 0.000 0.778 72 L CB -0.130 41.200 42.059 -1.214 0.000 0.928 72 L HN 0.267 nan 8.230 nan 0.000 0.446 73 D N 0.125 120.053 120.400 -0.787 0.000 2.224 73 D HA -0.130 4.508 4.640 -0.003 0.000 0.205 73 D C 1.240 177.429 176.300 -0.185 0.000 0.965 73 D CA 1.055 54.827 54.000 -0.379 0.000 0.852 73 D CB 0.348 41.055 40.800 -0.155 0.000 0.947 73 D HN 0.045 nan 8.370 nan 0.000 0.494 74 K N 0.219 120.485 120.400 -0.222 0.000 2.618 74 K HA 0.151 4.469 4.320 -0.003 0.000 0.207 74 K C -0.156 176.338 176.600 -0.176 0.000 1.058 74 K CA -0.409 55.787 56.287 -0.151 0.000 1.086 74 K CB 0.841 33.265 32.500 -0.126 0.000 0.827 74 K HN 0.183 nan 8.250 nan 0.000 0.481 75 L N 2.663 123.759 121.223 -0.212 0.000 2.771 75 L HA -0.072 4.266 4.340 -0.003 0.000 0.278 75 L C 0.680 177.467 176.870 -0.139 0.000 1.175 75 L CA 0.336 55.052 54.840 -0.207 0.000 0.973 75 L CB -0.003 41.957 42.059 -0.165 0.000 1.286 75 L HN 0.360 nan 8.230 nan 0.000 0.481 76 G N 3.965 112.670 108.800 -0.159 0.000 2.771 76 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.242 76 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.242 76 G C -0.338 174.519 174.900 -0.072 0.000 1.233 76 G CA -0.478 44.554 45.100 -0.113 0.000 0.858 76 G HN 0.783 nan 8.290 nan 0.000 0.591 77 D N -0.570 119.802 120.400 -0.047 0.000 2.343 77 D HA 0.434 5.072 4.640 -0.003 0.000 0.255 77 D C 1.325 177.622 176.300 -0.005 0.000 1.187 77 D CA 1.459 55.449 54.000 -0.018 0.000 0.875 77 D CB 0.591 41.384 40.800 -0.012 0.000 1.136 77 D HN 0.793 nan 8.370 nan 0.000 0.469 78 G N 4.052 112.868 108.800 0.027 0.000 2.454 78 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.225 78 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.225 78 G C 0.244 175.216 174.900 0.120 0.000 1.138 78 G CA 0.183 45.325 45.100 0.070 0.000 0.667 78 G HN 0.615 nan 8.290 nan 0.000 0.512 79 D N 0.865 121.258 120.400 -0.011 0.000 2.364 79 D HA 0.502 5.141 4.640 -0.003 0.000 0.236 79 D C 0.582 176.852 176.300 -0.049 0.000 1.221 79 D CA 1.302 55.194 54.000 -0.181 0.000 0.891 79 D CB 0.180 40.831 40.800 -0.249 0.000 1.190 79 D HN 0.783 nan 8.370 nan 0.000 0.449 80 Y N -3.499 116.772 120.300 -0.049 0.000 2.744 80 Y HA 0.645 5.194 4.550 -0.002 0.000 0.330 80 Y C -1.249 174.638 175.900 -0.021 0.000 1.263 80 Y CA -1.370 56.714 58.100 -0.026 0.000 1.065 80 Y CB 0.862 39.327 38.460 0.009 0.000 1.306 80 Y HN 0.075 nan 8.280 nan 0.000 0.459 81 V N 1.342 121.389 119.914 0.223 0.000 2.638 81 V HA 0.397 4.515 4.120 -0.003 0.000 0.306 81 V C -1.435 174.677 176.094 0.029 0.000 1.052 81 V CA -0.712 61.653 62.300 0.109 0.000 0.885 81 V CB 1.724 33.563 31.823 0.027 0.000 0.999 81 V HN 0.744 nan 8.190 nan 0.000 0.424 82 D N 4.027 124.368 120.400 -0.098 0.000 2.440 82 D HA 0.465 5.103 4.640 -0.003 0.000 0.239 82 D C -0.943 175.209 176.300 -0.246 0.000 1.084 82 D CA -0.015 53.950 54.000 -0.059 0.000 0.843 82 D CB 1.483 42.328 40.800 0.075 0.000 1.097 82 D HN 0.283 nan 8.370 nan 0.000 0.531 83 F N 0.961 120.955 119.950 0.074 0.000 2.405 83 F HA 0.224 4.750 4.527 -0.002 0.000 0.355 83 F C 1.136 176.960 175.800 0.039 0.000 1.121 83 F CA -0.661 57.365 58.000 0.043 0.000 1.112 83 F CB 1.529 40.552 39.000 0.040 0.000 1.126 83 F HN 0.017 nan 8.300 nan 0.000 0.481 84 S N 3.567 119.371 115.700 0.173 0.000 2.420 84 S HA 0.582 5.050 4.470 -0.003 0.000 0.313 84 S C -0.802 173.877 174.600 0.131 0.000 1.079 84 S CA -0.565 57.712 58.200 0.129 0.000 1.104 84 S CB 0.340 63.588 63.200 0.079 0.000 0.969 84 S HN 0.376 nan 8.310 nan 0.000 0.471 85 V N 6.041 126.035 119.914 0.134 0.000 2.328 85 V HA 0.362 4.481 4.120 -0.003 0.000 0.278 85 V C -0.681 175.529 176.094 0.193 0.000 1.021 85 V CA -0.933 61.445 62.300 0.131 0.000 0.838 85 V CB 1.299 33.163 31.823 0.069 0.000 0.999 85 V HN 0.772 nan 8.190 nan 0.000 0.447 86 D N 5.186 125.680 120.400 0.157 0.000 2.249 86 D HA 0.475 5.114 4.640 -0.003 0.000 0.246 86 D C -0.495 175.917 176.300 0.187 0.000 1.114 86 D CA 0.145 54.230 54.000 0.143 0.000 0.854 86 D CB 1.393 42.228 40.800 0.059 0.000 1.132 86 D HN 0.643 nan 8.370 nan 0.000 0.461 87 Y N -0.488 119.817 120.300 0.007 0.000 2.581 87 Y HA 0.651 5.199 4.550 -0.003 0.000 0.345 87 Y C -1.241 174.659 175.900 -0.000 0.000 1.036 87 Y CA -1.291 56.809 58.100 0.000 0.000 1.042 87 Y CB 1.833 40.290 38.460 -0.004 0.000 1.289 87 Y HN 0.121 nan 8.280 nan 0.000 0.471 88 N N 2.673 121.362 118.700 -0.018 0.000 2.549 88 N HA 0.272 5.010 4.740 -0.003 0.000 0.290 88 N C -0.853 174.676 175.510 0.031 0.000 1.122 88 N CA -0.683 52.313 53.050 -0.090 0.000 0.885 88 N CB 1.664 40.094 38.487 -0.095 0.000 1.455 88 N HN 0.962 nan 8.380 nan 0.000 0.521 89 L N 1.458 122.718 121.223 0.061 0.000 2.217 89 L HA 0.059 4.398 4.340 -0.003 0.000 0.211 89 L C 1.709 178.591 176.870 0.020 0.000 1.107 89 L CA 0.552 55.440 54.840 0.079 0.000 0.783 89 L CB -0.036 42.091 42.059 0.115 0.000 0.919 89 L HN 0.540 nan 8.230 nan 0.000 0.442 90 E N 0.576 120.775 120.200 -0.002 0.000 2.187 90 E HA -0.230 4.119 4.350 -0.003 0.000 0.199 90 E C 1.597 178.181 176.600 -0.027 0.000 1.004 90 E CA 1.104 57.493 56.400 -0.019 0.000 0.813 90 E CB -0.227 29.459 29.700 -0.024 0.000 0.736 90 E HN 0.522 nan 8.360 nan 0.000 0.468 91 N N 0.560 119.250 118.700 -0.018 0.000 2.392 91 N HA -0.046 4.692 4.740 -0.003 0.000 0.177 91 N C 0.600 176.096 175.510 -0.023 0.000 1.066 91 N CA 0.086 53.123 53.050 -0.022 0.000 0.895 91 N CB 0.140 38.619 38.487 -0.013 0.000 0.988 91 N HN 0.105 nan 8.380 nan 0.000 0.457 92 K N 1.519 121.911 120.400 -0.013 0.000 2.561 92 K HA 0.012 4.331 4.320 -0.003 0.000 0.280 92 K C 0.094 176.662 176.600 -0.053 0.000 0.975 92 K CA 0.394 56.670 56.287 -0.020 0.000 1.024 92 K CB 0.284 32.780 32.500 -0.007 0.000 0.883 92 K HN 0.146 nan 8.250 nan 0.000 0.496 93 I N 0.211 120.753 120.570 -0.048 0.000 3.174 93 I HA 0.432 4.601 4.170 -0.003 0.000 0.313 93 I C -0.815 175.279 176.117 -0.037 0.000 1.155 93 I CA -1.391 59.871 61.300 -0.064 0.000 0.977 93 I CB 1.581 39.546 38.000 -0.059 0.000 1.248 93 I HN 0.338 nan 8.210 nan 0.000 0.453 94 I N 1.912 122.468 120.570 -0.023 0.000 2.312 94 I HA 0.218 4.387 4.170 -0.003 0.000 0.291 94 I C 1.259 177.454 176.117 0.129 0.000 1.031 94 I CA -0.104 61.227 61.300 0.051 0.000 1.293 94 I CB 1.640 39.685 38.000 0.075 0.000 1.403 94 I HN 0.859 nan 8.210 nan 0.000 0.484 95 T N 1.310 115.935 114.554 0.117 0.000 3.051 95 T HA 0.089 4.437 4.350 -0.003 0.000 0.255 95 T C 0.615 175.464 174.700 0.248 0.000 1.085 95 T CA -0.084 62.095 62.100 0.131 0.000 1.109 95 T CB -0.100 68.804 68.868 0.061 0.000 0.921 95 T HN 0.612 nan 8.240 nan 0.000 0.488 96 N N 0.733 119.550 118.700 0.195 0.000 2.314 96 N HA 0.202 4.940 4.740 -0.003 0.000 0.304 96 N C 0.604 176.023 175.510 -0.153 0.000 1.073 96 N CA -0.707 52.403 53.050 0.100 0.000 0.822 96 N CB 2.544 41.048 38.487 0.028 0.000 1.280 96 N HN 0.188 nan 8.380 nan 0.000 0.489 97 Q N 1.888 121.378 119.800 -0.517 0.000 2.084 97 Q HA -0.118 4.220 4.340 -0.003 0.000 0.202 97 Q C 1.705 177.492 176.000 -0.356 0.000 0.978 97 Q CA 2.187 57.472 55.803 -0.864 0.000 0.844 97 Q CB -0.200 28.089 28.738 -0.749 0.000 0.898 97 Q HN 0.808 nan 8.270 nan 0.000 0.426 98 A N 0.531 123.232 122.820 -0.199 0.000 1.969 98 A HA -0.186 4.132 4.320 -0.003 0.000 0.218 98 A C 1.645 179.189 177.584 -0.067 0.000 1.169 98 A CA 1.677 53.651 52.037 -0.106 0.000 0.635 98 A CB -0.497 18.462 19.000 -0.069 0.000 0.810 98 A HN 0.430 nan 8.150 nan 0.000 0.445 99 D N -0.296 120.072 120.400 -0.053 0.000 2.264 99 D HA 0.052 4.690 4.640 -0.003 0.000 0.208 99 D C 2.066 178.371 176.300 0.009 0.000 0.966 99 D CA 1.168 55.163 54.000 -0.009 0.000 0.864 99 D CB -0.071 40.737 40.800 0.014 0.000 0.933 99 D HN 0.435 nan 8.370 nan 0.000 0.499 100 A N 0.843 123.653 122.820 -0.018 0.000 1.861 100 A HA -0.085 4.233 4.320 -0.003 0.000 0.212 100 A C 2.006 179.600 177.584 0.017 0.000 1.199 100 A CA 0.713 52.763 52.037 0.022 0.000 0.613 100 A CB -0.223 18.783 19.000 0.009 0.000 0.846 100 A HN -0.032 nan 8.150 nan 0.000 0.446 101 E N 0.476 120.661 120.200 -0.026 0.000 2.108 101 E HA -0.292 4.056 4.350 -0.003 0.000 0.203 101 E C 2.263 178.865 176.600 0.003 0.000 1.022 101 E CA 1.478 57.873 56.400 -0.009 0.000 0.823 101 E CB -0.862 28.817 29.700 -0.034 0.000 0.744 101 E HN 0.565 nan 8.360 nan 0.000 0.456 102 A N 1.255 124.072 122.820 -0.005 0.000 1.958 102 A HA -0.230 4.088 4.320 -0.003 0.000 0.221 102 A C 2.350 179.935 177.584 0.003 0.000 1.178 102 A CA 1.778 53.812 52.037 -0.005 0.000 0.642 102 A CB -0.760 18.237 19.000 -0.005 0.000 0.816 102 A HN 0.251 nan 8.150 nan 0.000 0.453 103 I N -0.903 119.681 120.570 0.024 0.000 2.286 103 I HA -0.168 4.001 4.170 -0.003 0.000 0.245 103 I C 2.343 178.476 176.117 0.027 0.000 1.104 103 I CA 0.966 62.287 61.300 0.035 0.000 1.397 103 I CB -0.555 37.472 38.000 0.044 0.000 1.072 103 I HN 0.160 nan 8.210 nan 0.000 0.417 104 V N 1.326 121.269 119.914 0.048 0.000 2.233 104 V HA -0.323 3.795 4.120 -0.003 0.000 0.247 104 V C 2.848 178.953 176.094 0.019 0.000 1.050 104 V CA 2.765 65.103 62.300 0.063 0.000 1.010 104 V CB -1.316 30.573 31.823 0.110 0.000 0.637 104 V HN 0.642 nan 8.190 nan 0.000 0.444 105 T N -0.068 114.497 114.554 0.017 0.000 2.737 105 T HA -0.331 4.017 4.350 -0.003 0.000 0.269 105 T C 1.827 176.508 174.700 -0.032 0.000 1.040 105 T CA 2.123 64.225 62.100 0.004 0.000 1.142 105 T CB -0.406 68.460 68.868 -0.002 0.000 0.861 105 T HN 0.443 nan 8.240 nan 0.000 0.456 106 K N 1.110 121.478 120.400 -0.053 0.000 2.148 106 K HA 0.153 4.471 4.320 -0.003 0.000 0.204 106 K C 2.231 178.748 176.600 -0.140 0.000 1.050 106 K CA 1.177 57.401 56.287 -0.105 0.000 0.942 106 K CB -0.789 31.642 32.500 -0.115 0.000 0.724 106 K HN 0.502 nan 8.250 nan 0.000 0.446 107 L N 0.543 121.671 121.223 -0.157 0.000 2.093 107 L HA -0.083 4.255 4.340 -0.003 0.000 0.208 107 L C 1.885 178.555 176.870 -0.333 0.000 1.085 107 L CA 1.581 56.188 54.840 -0.389 0.000 0.755 107 L CB -0.429 41.119 42.059 -0.852 0.000 0.904 107 L HN 0.336 nan 8.230 nan 0.000 0.435 108 N N -0.767 117.873 118.700 -0.100 0.000 2.244 108 N HA -0.180 4.558 4.740 -0.003 0.000 0.183 108 N C 1.918 177.452 175.510 0.041 0.000 1.016 108 N CA 1.116 54.220 53.050 0.091 0.000 0.866 108 N CB -0.008 38.554 38.487 0.125 0.000 0.980 108 N HN 0.267 nan 8.380 nan 0.000 0.430 109 S N 0.582 116.269 115.700 -0.021 0.000 2.488 109 S HA -0.089 4.379 4.470 -0.003 0.000 0.246 109 S C 1.401 175.987 174.600 -0.023 0.000 0.992 109 S CA 0.834 59.015 58.200 -0.032 0.000 0.963 109 S CB -0.342 62.814 63.200 -0.074 0.000 0.754 109 S HN 0.302 nan 8.310 nan 0.000 0.519 110 L N 0.524 121.740 121.223 -0.010 0.000 2.640 110 L HA 0.304 4.643 4.340 -0.003 0.000 0.230 110 L C 1.902 178.819 176.870 0.079 0.000 1.123 110 L CA -0.038 54.813 54.840 0.019 0.000 0.900 110 L CB -0.485 41.582 42.059 0.015 0.000 1.146 110 L HN 0.319 nan 8.230 nan 0.000 0.484 111 N N 0.283 119.046 118.700 0.104 0.000 2.205 111 N HA -0.168 4.570 4.740 -0.003 0.000 0.186 111 N C 1.293 176.853 175.510 0.084 0.000 1.015 111 N CA 0.839 53.969 53.050 0.135 0.000 0.862 111 N CB 0.238 38.805 38.487 0.132 0.000 0.986 111 N HN 0.261 nan 8.380 nan 0.000 0.429 112 E N 0.908 121.142 120.200 0.057 0.000 2.479 112 E HA 0.001 4.349 4.350 -0.003 0.000 0.193 112 E C 0.108 176.730 176.600 0.038 0.000 1.049 112 E CA 0.091 56.515 56.400 0.041 0.000 0.870 112 E CB 0.153 29.870 29.700 0.029 0.000 0.944 112 E HN 0.305 nan 8.360 nan 0.000 0.492 113 K N 1.883 122.309 120.400 0.043 0.000 2.447 113 K HA 0.033 4.352 4.320 -0.003 0.000 0.281 113 K C -0.467 176.159 176.600 0.043 0.000 1.031 113 K CA 0.324 56.635 56.287 0.039 0.000 1.019 113 K CB 0.438 32.962 32.500 0.040 0.000 0.918 113 K HN -0.236 nan 8.250 nan 0.000 0.476 114 T N 5.674 120.250 114.554 0.038 0.000 2.851 114 T HA 0.151 4.500 4.350 -0.003 0.000 0.298 114 T C 1.290 176.017 174.700 0.045 0.000 0.977 114 T CA -0.359 61.765 62.100 0.041 0.000 1.126 114 T CB 0.723 69.613 68.868 0.037 0.000 0.916 114 T HN 0.570 nan 8.240 nan 0.000 0.529 115 L N 2.702 123.955 121.223 0.049 0.000 2.388 115 L HA 0.443 4.781 4.340 -0.003 0.000 0.209 115 L C 0.377 177.284 176.870 0.062 0.000 1.061 115 L CA 0.607 55.477 54.840 0.050 0.000 0.834 115 L CB 0.254 42.339 42.059 0.044 0.000 1.029 115 L HN 0.514 nan 8.230 nan 0.000 0.473 116 I N -0.218 120.397 120.570 0.076 0.000 2.500 116 I HA 0.184 4.352 4.170 -0.003 0.000 0.286 116 I C -1.025 175.149 176.117 0.095 0.000 1.063 116 I CA -0.715 60.653 61.300 0.113 0.000 1.062 116 I CB 2.092 40.189 38.000 0.161 0.000 1.223 116 I HN -0.071 nan 8.210 nan 0.000 0.435 117 D N 5.890 126.341 120.400 0.085 0.000 2.400 117 D HA 0.228 4.867 4.640 -0.003 0.000 0.238 117 D C 0.453 176.781 176.300 0.047 0.000 1.157 117 D CA 0.192 54.226 54.000 0.057 0.000 0.889 117 D CB 1.318 42.146 40.800 0.047 0.000 1.199 117 D HN 0.311 nan 8.370 nan 0.000 0.436 118 I N 1.348 121.934 120.570 0.026 0.000 2.826 118 I HA -0.101 4.068 4.170 -0.003 0.000 0.295 118 I C 1.171 177.280 176.117 -0.013 0.000 1.213 118 I CA 0.117 61.421 61.300 0.007 0.000 1.436 118 I CB 0.221 38.222 38.000 0.001 0.000 1.348 118 I HN 0.302 nan 8.210 nan 0.000 0.570 119 A N 5.535 128.330 122.820 -0.042 0.000 2.448 119 A HA 0.457 4.775 4.320 -0.003 0.000 0.239 119 A C 0.481 178.013 177.584 -0.087 0.000 1.080 119 A CA 0.231 52.215 52.037 -0.090 0.000 0.779 119 A CB 0.197 19.107 19.000 -0.150 0.000 1.026 119 A HN 0.828 nan 8.150 nan 0.000 0.499 120 T N -1.890 112.596 114.554 -0.113 0.000 2.724 120 T HA 0.429 4.778 4.350 -0.003 0.000 0.274 120 T C 0.976 175.586 174.700 -0.151 0.000 0.984 120 T CA -0.234 61.804 62.100 -0.104 0.000 1.024 120 T CB 1.028 69.853 68.868 -0.071 0.000 1.320 120 T HN 0.534 nan 8.240 nan 0.000 0.555 121 K N 0.180 120.507 120.400 -0.122 0.000 2.148 121 K HA -0.087 4.231 4.320 -0.003 0.000 0.204 121 K C 0.830 177.332 176.600 -0.163 0.000 1.050 121 K CA 1.642 57.846 56.287 -0.137 0.000 0.942 121 K CB -0.488 31.957 32.500 -0.091 0.000 0.724 121 K HN 0.604 nan 8.250 nan 0.000 0.446 122 D N -0.020 120.304 120.400 -0.127 0.000 2.324 122 D HA 0.016 4.654 4.640 -0.003 0.000 0.212 122 D C 0.128 176.363 176.300 -0.109 0.000 0.984 122 D CA 0.561 54.501 54.000 -0.101 0.000 0.885 122 D CB 0.550 41.319 40.800 -0.051 0.000 0.996 122 D HN 0.117 nan 8.370 nan 0.000 0.505 123 T N 0.569 115.054 114.554 -0.116 0.000 2.829 123 T HA 0.390 4.738 4.350 -0.003 0.000 0.280 123 T C -0.045 174.575 174.700 -0.134 0.000 0.999 123 T CA -0.666 61.401 62.100 -0.054 0.000 0.983 123 T CB 1.514 70.388 68.868 0.011 0.000 0.968 123 T HN -0.225 nan 8.240 nan 0.000 0.446 124 F N 1.568 121.451 119.950 -0.113 0.000 2.506 124 F HA 0.551 5.076 4.527 -0.003 0.000 0.351 124 F C 1.383 177.007 175.800 -0.294 0.000 1.136 124 F CA 0.967 58.797 58.000 -0.284 0.000 1.298 124 F CB 0.682 39.476 39.000 -0.344 0.000 1.145 124 F HN 0.882 nan 8.300 nan 0.000 0.593 125 G N 1.684 110.323 108.800 -0.267 0.000 2.435 125 G HA2 0.310 4.268 3.960 -0.003 0.000 0.296 125 G HA3 0.310 4.268 3.960 -0.003 0.000 0.296 125 G C -1.485 173.367 174.900 -0.081 0.000 1.240 125 G CA -1.131 43.911 45.100 -0.096 0.000 0.872 125 G HN 0.180 nan 8.290 nan 0.000 0.480 126 M N 1.649 121.271 119.600 0.037 0.000 2.268 126 M HA 0.411 4.889 4.480 -0.003 0.000 0.349 126 M C 0.503 176.798 176.300 -0.008 0.000 1.485 126 M CA -0.422 54.904 55.300 0.044 0.000 1.094 126 M CB -0.197 32.438 32.600 0.058 0.000 1.843 126 M HN 0.825 nan 8.290 nan 0.000 0.460 127 V N 0.759 120.669 119.914 -0.006 0.000 2.960 127 V HA 0.737 4.855 4.120 -0.003 0.000 0.315 127 V C 0.260 176.355 176.094 0.002 0.000 1.087 127 V CA -1.051 61.237 62.300 -0.019 0.000 0.982 127 V CB 1.747 33.547 31.823 -0.039 0.000 1.039 127 V HN 0.843 nan 8.190 nan 0.000 0.437 128 S N 1.165 116.863 115.700 -0.004 0.000 2.573 128 S HA 0.146 4.614 4.470 -0.003 0.000 0.277 128 S C 1.204 175.809 174.600 0.008 0.000 1.346 128 S CA 0.452 58.654 58.200 0.003 0.000 1.034 128 S CB 0.664 63.862 63.200 -0.003 0.000 0.879 128 S HN 1.111 nan 8.310 nan 0.000 0.528 129 K N 1.171 121.579 120.400 0.012 0.000 2.288 129 K HA -0.013 4.305 4.320 -0.003 0.000 0.201 129 K C 0.633 177.239 176.600 0.010 0.000 1.048 129 K CA 0.991 57.287 56.287 0.015 0.000 0.956 129 K CB -0.534 31.975 32.500 0.016 0.000 0.746 129 K HN 0.583 nan 8.250 nan 0.000 0.461 130 T N 0.194 114.751 114.554 0.005 0.000 2.743 130 T HA 0.199 4.548 4.350 -0.003 0.000 0.292 130 T C -0.219 174.480 174.700 -0.002 0.000 0.972 130 T CA -0.942 61.159 62.100 0.002 0.000 0.967 130 T CB 1.277 70.145 68.868 0.001 0.000 0.926 130 T HN 0.188 nan 8.240 nan 0.000 0.459 131 Q N 2.488 122.287 119.800 -0.002 0.000 2.584 131 Q HA 0.215 4.553 4.340 -0.003 0.000 0.235 131 Q C 0.368 176.363 176.000 -0.008 0.000 1.079 131 Q CA -0.511 55.288 55.803 -0.007 0.000 0.977 131 Q CB 0.377 29.112 28.738 -0.005 0.000 1.293 131 Q HN 0.892 nan 8.270 nan 0.000 0.553 132 D N -1.068 119.325 120.400 -0.012 0.000 2.478 132 D HA 0.010 4.648 4.640 -0.003 0.000 0.269 132 D C 0.714 177.008 176.300 -0.009 0.000 1.232 132 D CA -0.053 53.941 54.000 -0.011 0.000 1.059 132 D CB 0.187 40.978 40.800 -0.015 0.000 1.104 132 D HN 0.458 nan 8.370 nan 0.000 0.566 133 S N -0.581 115.114 115.700 -0.009 0.000 2.392 133 S HA -0.245 4.223 4.470 -0.003 0.000 0.232 133 S C 1.160 175.755 174.600 -0.007 0.000 1.041 133 S CA 1.187 59.383 58.200 -0.007 0.000 1.026 133 S CB -0.539 62.657 63.200 -0.007 0.000 0.845 133 S HN 0.596 nan 8.310 nan 0.000 0.465 134 E N 1.008 121.202 120.200 -0.009 0.000 2.479 134 E HA 0.247 4.596 4.350 -0.003 0.000 0.193 134 E C 1.203 177.798 176.600 -0.009 0.000 1.049 134 E CA 0.482 56.876 56.400 -0.009 0.000 0.870 134 E CB -0.369 29.324 29.700 -0.012 0.000 0.944 134 E HN 0.697 nan 8.360 nan 0.000 0.492 135 G N 2.326 111.121 108.800 -0.009 0.000 2.246 135 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.273 135 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.273 135 G C -0.016 174.877 174.900 -0.011 0.000 1.055 135 G CA 0.267 45.362 45.100 -0.007 0.000 0.851 135 G HN 0.018 nan 8.290 nan 0.000 0.500 136 K N -0.083 120.307 120.400 -0.017 0.000 2.221 136 K HA 0.417 4.736 4.320 -0.003 0.000 0.243 136 K C 0.154 176.737 176.600 -0.028 0.000 0.968 136 K CA -1.178 55.094 56.287 -0.025 0.000 0.846 136 K CB 0.908 33.389 32.500 -0.031 0.000 1.141 136 K HN 0.124 nan 8.250 nan 0.000 0.434 137 N N 0.642 119.318 118.700 -0.039 0.000 2.518 137 N HA 0.113 4.852 4.740 -0.003 0.000 0.266 137 N C -0.387 175.094 175.510 -0.047 0.000 1.196 137 N CA -0.148 52.876 53.050 -0.042 0.000 0.947 137 N CB 0.770 39.222 38.487 -0.058 0.000 1.098 137 N HN 0.155 nan 8.380 nan 0.000 0.450 138 V N 1.196 121.088 119.914 -0.036 0.000 2.547 138 V HA 0.473 4.592 4.120 -0.003 0.000 0.299 138 V C 0.516 176.589 176.094 -0.036 0.000 1.040 138 V CA -1.100 61.180 62.300 -0.034 0.000 0.913 138 V CB 1.519 33.328 31.823 -0.023 0.000 0.992 138 V HN 0.792 nan 8.190 nan 0.000 0.449 139 A N 3.517 126.313 122.820 -0.039 0.000 2.520 139 A HA 0.601 4.919 4.320 -0.003 0.000 0.235 139 A C 0.698 178.270 177.584 -0.021 0.000 1.065 139 A CA 0.498 52.513 52.037 -0.036 0.000 0.764 139 A CB 0.058 19.037 19.000 -0.035 0.000 1.002 139 A HN 1.394 nan 8.150 nan 0.000 0.502 140 A N 1.351 124.162 122.820 -0.014 0.000 2.346 140 A HA 0.465 4.783 4.320 -0.003 0.000 0.252 140 A C 1.536 179.119 177.584 -0.001 0.000 1.089 140 A CA 0.384 52.420 52.037 -0.002 0.000 0.797 140 A CB -0.194 18.812 19.000 0.010 0.000 1.047 140 A HN 1.568 nan 8.150 nan 0.000 0.494 141 T N -1.752 112.803 114.554 0.002 0.000 3.043 141 T HA 0.130 4.479 4.350 -0.003 0.000 0.263 141 T C 0.473 175.176 174.700 0.005 0.000 1.094 141 T CA 1.097 63.198 62.100 0.002 0.000 1.127 141 T CB -0.502 68.367 68.868 0.002 0.000 0.905 141 T HN 0.826 nan 8.240 nan 0.000 0.490 142 K N 0.141 120.546 120.400 0.009 0.000 2.508 142 K HA 0.780 5.098 4.320 -0.003 0.000 0.260 142 K C -0.925 175.687 176.600 0.019 0.000 0.949 142 K CA -1.204 55.090 56.287 0.013 0.000 0.834 142 K CB 1.853 34.361 32.500 0.013 0.000 1.365 142 K HN -0.006 nan 8.250 nan 0.000 0.437 143 A N 1.588 124.422 122.820 0.023 0.000 2.466 143 A HA 0.228 4.546 4.320 -0.003 0.000 0.238 143 A C -0.336 177.270 177.584 0.036 0.000 1.074 143 A CA -0.497 51.559 52.037 0.032 0.000 0.774 143 A CB 0.031 19.050 19.000 0.032 0.000 1.015 143 A HN 0.661 nan 8.150 nan 0.000 0.498 144 L N 1.752 123.003 121.223 0.048 0.000 2.325 144 L HA 0.312 4.650 4.340 -0.003 0.000 0.284 144 L C 0.138 177.033 176.870 0.042 0.000 1.089 144 L CA 0.557 55.424 54.840 0.046 0.000 0.836 144 L CB -0.008 42.086 42.059 0.058 0.000 1.184 144 L HN 0.668 nan 8.230 nan 0.000 0.444 145 K N 3.199 123.621 120.400 0.036 0.000 2.166 145 K HA 0.327 4.646 4.320 -0.003 0.000 0.245 145 K C 1.007 177.634 176.600 0.045 0.000 0.967 145 K CA -0.957 55.354 56.287 0.041 0.000 0.863 145 K CB 1.947 34.470 32.500 0.038 0.000 1.107 145 K HN 0.329 nan 8.250 nan 0.000 0.436 146 V N 2.240 122.194 119.914 0.067 0.000 2.250 146 V HA -0.375 3.743 4.120 -0.003 0.000 0.253 146 V C 2.240 178.379 176.094 0.075 0.000 1.065 146 V CA 2.428 64.787 62.300 0.099 0.000 1.039 146 V CB -0.703 31.215 31.823 0.157 0.000 0.647 146 V HN 0.860 nan 8.190 nan 0.000 0.446 147 K N -0.289 120.152 120.400 0.068 0.000 2.360 147 K HA -0.183 4.135 4.320 -0.003 0.000 0.201 147 K C 1.340 177.924 176.600 -0.028 0.000 1.046 147 K CA 1.859 58.158 56.287 0.022 0.000 0.945 147 K CB -0.325 32.199 32.500 0.040 0.000 0.750 147 K HN 0.451 nan 8.250 nan 0.000 0.464 148 D N 0.885 121.279 120.400 -0.011 0.000 2.289 148 D HA -0.043 4.595 4.640 -0.003 0.000 0.207 148 D C 1.818 178.094 176.300 -0.040 0.000 0.966 148 D CA 0.694 54.682 54.000 -0.021 0.000 0.868 148 D CB 0.396 41.196 40.800 -0.001 0.000 0.943 148 D HN 0.120 nan 8.370 nan 0.000 0.514 149 V N 0.360 120.247 119.914 -0.045 0.000 2.685 149 V HA 0.258 4.377 4.120 -0.003 0.000 0.244 149 V C 0.851 176.872 176.094 -0.122 0.000 1.054 149 V CA 0.783 63.048 62.300 -0.058 0.000 1.076 149 V CB 0.220 32.027 31.823 -0.027 0.000 0.725 149 V HN 0.174 nan 8.190 nan 0.000 0.467 150 A N -0.351 122.344 122.820 -0.207 0.000 2.594 150 A HA 0.687 5.006 4.320 -0.003 0.000 0.295 150 A C -0.287 176.881 177.584 -0.694 0.000 1.071 150 A CA 0.109 51.906 52.037 -0.399 0.000 0.685 150 A CB 1.458 20.209 19.000 -0.414 0.000 1.285 150 A HN 0.223 nan 8.150 nan 0.000 0.405 151 T N -1.369 112.783 114.554 -0.671 0.000 2.950 151 T HA 0.862 5.210 4.350 -0.003 0.000 0.288 151 T C -0.764 173.450 174.700 -0.809 0.000 1.035 151 T CA -0.487 61.184 62.100 -0.715 0.000 1.028 151 T CB 0.896 69.595 68.868 -0.281 0.000 1.109 151 T HN 0.503 nan 8.240 nan 0.000 0.514 152 F N -0.439 119.533 119.950 0.036 0.000 2.551 152 F HA 0.861 5.386 4.527 -0.003 0.000 0.316 152 F C 0.743 176.589 175.800 0.075 0.000 1.089 152 F CA -0.463 57.579 58.000 0.071 0.000 0.915 152 F CB 2.445 41.501 39.000 0.094 0.000 1.186 152 F HN 1.192 nan 8.300 nan 0.000 0.456 153 G N 1.044 110.016 108.800 0.287 0.000 2.488 153 G HA2 0.508 4.466 3.960 -0.003 0.000 0.301 153 G HA3 0.508 4.466 3.960 -0.003 0.000 0.301 153 G C -2.205 172.805 174.900 0.182 0.000 1.339 153 G CA -1.003 44.210 45.100 0.188 0.000 0.803 153 G HN 0.561 nan 8.290 nan 0.000 0.482 154 L N 1.089 122.394 121.223 0.138 0.000 2.312 154 L HA 0.418 4.756 4.340 -0.003 0.000 0.281 154 L C 0.884 177.834 176.870 0.133 0.000 1.070 154 L CA -0.745 54.180 54.840 0.142 0.000 0.805 154 L CB 1.551 43.683 42.059 0.122 0.000 1.174 154 L HN 0.498 nan 8.230 nan 0.000 0.434 155 K N 1.816 122.299 120.400 0.137 0.000 2.485 155 K HA 0.073 4.391 4.320 -0.003 0.000 0.277 155 K C -0.135 176.524 176.600 0.099 0.000 0.990 155 K CA -0.181 56.170 56.287 0.107 0.000 0.994 155 K CB 0.643 33.199 32.500 0.094 0.000 0.906 155 K HN 0.561 nan 8.250 nan 0.000 0.488 156 S N 1.329 117.074 115.700 0.075 0.000 2.564 156 S HA 0.306 4.775 4.470 -0.003 0.000 0.278 156 S C 0.820 175.452 174.600 0.053 0.000 1.333 156 S CA 0.443 58.684 58.200 0.067 0.000 1.048 156 S CB 1.115 64.344 63.200 0.050 0.000 0.900 156 S HN 0.901 nan 8.310 nan 0.000 0.505 157 G N 1.765 110.597 108.800 0.053 0.000 2.163 157 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.213 157 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.213 157 G C 0.382 175.271 174.900 -0.019 0.000 0.991 157 G CA -0.347 44.764 45.100 0.018 0.000 0.653 157 G HN 1.094 nan 8.290 nan 0.000 0.518 158 G N -0.111 108.703 108.800 0.024 0.000 2.690 158 G HA2 0.637 4.595 3.960 -0.003 0.000 0.239 158 G HA3 0.637 4.595 3.960 -0.003 0.000 0.239 158 G C 0.406 175.074 174.900 -0.388 0.000 1.233 158 G CA 1.325 46.327 45.100 -0.163 0.000 0.847 158 G HN 2.007 nan 8.290 nan 0.000 0.588 159 S N -1.023 114.103 115.700 -0.958 0.000 2.597 159 S HA 0.244 4.713 4.470 -0.003 0.000 0.274 159 S C 0.210 174.424 174.600 -0.644 0.000 1.132 159 S CA -0.430 57.418 58.200 -0.586 0.000 0.835 159 S CB 1.346 64.404 63.200 -0.236 0.000 1.092 159 S HN 0.562 nan 8.310 nan 0.000 0.457 160 E N 0.225 120.290 120.200 -0.224 0.000 2.347 160 E HA -0.078 4.270 4.350 -0.003 0.000 0.196 160 E C 0.480 177.024 176.600 -0.094 0.000 1.008 160 E CA 0.841 57.195 56.400 -0.077 0.000 0.852 160 E CB -0.021 29.713 29.700 0.056 0.000 0.783 160 E HN 0.564 nan 8.360 nan 0.000 0.505 161 D N -0.447 119.887 120.400 -0.110 0.000 2.103 161 D HA -0.083 4.556 4.640 -0.003 0.000 0.199 161 D C 1.850 178.090 176.300 -0.100 0.000 0.978 161 D CA 1.194 55.145 54.000 -0.081 0.000 0.829 161 D CB -0.052 40.709 40.800 -0.066 0.000 0.981 161 D HN 0.008 nan 8.370 nan 0.000 0.464 162 T N -1.349 113.114 114.554 -0.150 0.000 3.023 162 T HA 0.415 4.763 4.350 -0.003 0.000 0.249 162 T C 0.523 175.122 174.700 -0.169 0.000 1.050 162 T CA 0.868 62.885 62.100 -0.139 0.000 1.088 162 T CB 0.263 69.049 68.868 -0.137 0.000 0.946 162 T HN 0.376 nan 8.240 nan 0.000 0.480 163 G N 0.068 108.706 108.800 -0.270 0.000 2.587 163 G HA2 -0.012 3.946 3.960 -0.003 0.000 0.686 163 G HA3 -0.012 3.946 3.960 -0.003 0.000 0.686 163 G C -1.450 173.209 174.900 -0.402 0.000 1.236 163 G CA -1.058 43.890 45.100 -0.253 0.000 0.820 163 G HN 0.236 nan 8.290 nan 0.000 0.645 164 Y N -0.894 119.392 120.300 -0.024 0.000 2.361 164 Y HA 0.597 5.145 4.550 -0.003 0.000 0.332 164 Y C 0.847 176.732 175.900 -0.024 0.000 1.101 164 Y CA -0.759 57.334 58.100 -0.011 0.000 1.137 164 Y CB 2.169 40.631 38.460 0.004 0.000 1.207 164 Y HN 0.455 nan 8.280 nan 0.000 0.463 165 V N 4.088 124.088 119.914 0.143 0.000 2.495 165 V HA 0.383 4.502 4.120 -0.003 0.000 0.298 165 V C -0.481 175.697 176.094 0.140 0.000 1.031 165 V CA -1.069 61.280 62.300 0.083 0.000 0.871 165 V CB 1.594 33.446 31.823 0.048 0.000 0.988 165 V HN 0.514 nan 8.190 nan 0.000 0.432 166 V N 4.195 124.198 119.914 0.148 0.000 2.546 166 V HA 0.438 4.557 4.120 -0.003 0.000 0.284 166 V C 0.091 176.385 176.094 0.333 0.000 1.050 166 V CA -0.252 62.183 62.300 0.226 0.000 0.981 166 V CB 1.344 33.292 31.823 0.209 0.000 0.990 166 V HN 1.004 nan 8.190 nan 0.000 0.474 167 E N 5.297 125.720 120.200 0.371 0.000 2.272 167 E HA 0.641 4.990 4.350 -0.003 0.000 0.269 167 E C -0.879 175.928 176.600 0.344 0.000 0.877 167 E CA -0.853 55.758 56.400 0.352 0.000 0.755 167 E CB 2.002 31.823 29.700 0.202 0.000 1.192 167 E HN 0.799 nan 8.360 nan 0.000 0.422 168 M N 2.803 122.540 119.600 0.229 0.000 2.508 168 M HA 0.564 5.043 4.480 -0.003 0.000 0.327 168 M C -1.506 174.757 176.300 -0.061 0.000 1.160 168 M CA -0.582 54.738 55.300 0.032 0.000 0.980 168 M CB 1.909 34.423 32.600 -0.144 0.000 1.693 168 M HN 0.241 nan 8.290 nan 0.000 0.452 169 K N 2.460 122.772 120.400 -0.147 0.000 2.426 169 K HA 0.663 4.982 4.320 -0.003 0.000 0.254 169 K C -0.814 175.692 176.600 -0.157 0.000 0.936 169 K CA -0.734 55.483 56.287 -0.117 0.000 0.801 169 K CB 2.246 34.694 32.500 -0.087 0.000 1.139 169 K HN 0.909 nan 8.250 nan 0.000 0.424 170 A N 2.229 124.981 122.820 -0.112 0.000 2.520 170 A HA 0.360 4.678 4.320 -0.003 0.000 0.235 170 A C 0.646 178.169 177.584 -0.101 0.000 1.065 170 A CA 0.512 52.485 52.037 -0.106 0.000 0.764 170 A CB 0.135 19.092 19.000 -0.071 0.000 1.002 170 A HN 0.852 nan 8.150 nan 0.000 0.502 171 G N -0.324 108.416 108.800 -0.099 0.000 2.531 171 G HA2 0.625 4.583 3.960 -0.003 0.000 0.253 171 G HA3 0.625 4.583 3.960 -0.003 0.000 0.253 171 G C -0.047 174.823 174.900 -0.050 0.000 1.439 171 G CA 0.057 45.110 45.100 -0.078 0.000 1.056 171 G HN 1.766 nan 8.290 nan 0.000 0.555 172 A N -1.302 121.495 122.820 -0.038 0.000 2.359 172 A HA 0.639 4.957 4.320 -0.003 0.000 0.303 172 A C -1.116 176.458 177.584 -0.016 0.000 1.066 172 A CA -0.406 51.617 52.037 -0.024 0.000 0.730 172 A CB 1.875 20.863 19.000 -0.020 0.000 1.211 172 A HN 0.911 nan 8.150 nan 0.000 0.439 173 V N 2.773 122.682 119.914 -0.009 0.000 2.487 173 V HA 0.340 4.458 4.120 -0.003 0.000 0.298 173 V C 0.644 176.742 176.094 0.007 0.000 1.028 173 V CA -0.305 61.995 62.300 0.001 0.000 0.860 173 V CB 1.287 33.114 31.823 0.006 0.000 0.991 173 V HN 1.102 nan 8.190 nan 0.000 0.427 174 E N 1.146 121.352 120.200 0.010 0.000 2.075 174 E HA 0.004 4.353 4.350 -0.003 0.000 0.190 174 E C 0.104 176.717 176.600 0.021 0.000 0.969 174 E CA 0.235 56.643 56.400 0.012 0.000 0.815 174 E CB 0.267 29.972 29.700 0.009 0.000 0.776 174 E HN 0.759 nan 8.360 nan 0.000 0.457 175 D N 1.443 121.857 120.400 0.024 0.000 2.390 175 D HA 0.038 4.677 4.640 -0.003 0.000 0.236 175 D C 0.262 176.593 176.300 0.053 0.000 1.189 175 D CA 0.923 54.944 54.000 0.034 0.000 0.887 175 D CB 0.706 41.527 40.800 0.035 0.000 1.198 175 D HN -0.041 nan 8.370 nan 0.000 0.444 176 K N -0.096 120.345 120.400 0.067 0.000 2.197 176 K HA 0.387 4.706 4.320 -0.003 0.000 0.247 176 K C -1.064 175.636 176.600 0.166 0.000 1.077 176 K CA -0.928 55.423 56.287 0.106 0.000 0.882 176 K CB 1.307 33.859 32.500 0.087 0.000 1.396 176 K HN 0.373 nan 8.250 nan 0.000 0.482 177 Y N 0.024 120.359 120.300 0.058 0.000 2.328 177 Y HA 0.532 5.081 4.550 -0.003 0.000 0.336 177 Y C -0.354 175.642 175.900 0.160 0.000 0.960 177 Y CA 0.055 58.213 58.100 0.095 0.000 1.134 177 Y CB 1.474 39.977 38.460 0.073 0.000 1.166 177 Y HN 0.743 nan 8.280 nan 0.000 0.464 178 G N 4.573 113.226 108.800 -0.244 0.000 2.427 178 G HA2 0.319 4.277 3.960 -0.003 0.000 0.306 178 G HA3 0.319 4.277 3.960 -0.003 0.000 0.306 178 G C -2.144 172.562 174.900 -0.323 0.000 1.280 178 G CA -1.190 43.861 45.100 -0.082 0.000 0.837 178 G HN 0.473 nan 8.290 nan 0.000 0.482 179 K N 0.032 120.172 120.400 -0.432 0.000 2.345 179 K HA 0.623 4.941 4.320 -0.003 0.000 0.255 179 K C -0.117 176.307 176.600 -0.294 0.000 0.934 179 K CA -0.595 55.352 56.287 -0.567 0.000 0.801 179 K CB 2.255 34.199 32.500 -0.926 0.000 1.137 179 K HN 0.353 nan 8.250 nan 0.000 0.424 180 V N 3.109 122.887 119.914 -0.227 0.000 2.694 180 V HA 0.080 4.198 4.120 -0.003 0.000 0.306 180 V C 1.443 177.459 176.094 -0.130 0.000 1.054 180 V CA 1.688 63.902 62.300 -0.143 0.000 1.161 180 V CB 0.600 32.356 31.823 -0.111 0.000 0.916 180 V HN 1.155 nan 8.190 nan 0.000 0.490 181 G N 3.151 111.896 108.800 -0.092 0.000 2.234 181 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.260 181 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.260 181 G C 0.199 175.055 174.900 -0.073 0.000 0.987 181 G CA 0.283 45.338 45.100 -0.075 0.000 0.625 181 G HN 0.751 nan 8.290 nan 0.000 0.532 182 D N 0.331 120.674 120.400 -0.095 0.000 2.345 182 D HA 0.502 5.140 4.640 -0.003 0.000 0.247 182 D C 1.408 177.684 176.300 -0.039 0.000 1.108 182 D CA 0.583 54.538 54.000 -0.076 0.000 0.894 182 D CB 1.429 42.163 40.800 -0.110 0.000 1.203 182 D HN 0.030 nan 8.370 nan 0.000 0.430 183 S N 1.353 117.041 115.700 -0.020 0.000 2.406 183 S HA -0.056 4.412 4.470 -0.003 0.000 0.224 183 S C 0.698 175.301 174.600 0.005 0.000 1.030 183 S CA 0.692 58.888 58.200 -0.007 0.000 0.958 183 S CB -0.110 63.089 63.200 -0.002 0.000 0.811 183 S HN 0.705 nan 8.310 nan 0.000 0.489 184 T N 1.903 116.467 114.554 0.017 0.000 2.853 184 T HA 0.602 4.950 4.350 -0.003 0.000 0.298 184 T C 0.232 174.955 174.700 0.039 0.000 0.978 184 T CA -0.177 61.944 62.100 0.035 0.000 1.152 184 T CB 0.842 69.745 68.868 0.058 0.000 0.914 184 T HN 0.407 nan 8.240 nan 0.000 0.539 185 A N 3.437 126.279 122.820 0.037 0.000 2.492 185 A HA 0.551 4.869 4.320 -0.003 0.000 0.236 185 A C 1.117 178.737 177.584 0.061 0.000 1.078 185 A CA -0.171 51.889 52.037 0.037 0.000 0.773 185 A CB -0.499 18.520 19.000 0.032 0.000 1.023 185 A HN 1.340 nan 8.150 nan 0.000 0.504 186 G N 0.113 108.948 108.800 0.058 0.000 2.406 186 G HA2 0.462 4.421 3.960 -0.003 0.000 0.251 186 G HA3 0.462 4.421 3.960 -0.003 0.000 0.251 186 G C 0.297 175.261 174.900 0.107 0.000 1.271 186 G CA -0.190 44.963 45.100 0.089 0.000 0.859 186 G HN 1.150 nan 8.290 nan 0.000 0.540 187 I N 0.945 121.611 120.570 0.160 0.000 2.428 187 I HA 0.668 4.836 4.170 -0.003 0.000 0.289 187 I C 0.639 176.822 176.117 0.111 0.000 1.019 187 I CA -0.974 60.402 61.300 0.126 0.000 1.351 187 I CB 1.309 39.385 38.000 0.126 0.000 1.412 187 I HN 0.541 nan 8.210 nan 0.000 0.513 188 A N 7.342 130.199 122.820 0.062 0.000 2.507 188 A HA 0.368 4.687 4.320 -0.003 0.000 0.235 188 A C 0.189 177.789 177.584 0.026 0.000 1.070 188 A CA -0.230 51.833 52.037 0.044 0.000 0.768 188 A CB 0.102 19.116 19.000 0.023 0.000 1.011 188 A HN 0.672 nan 8.150 nan 0.000 0.502 189 I N 2.397 122.979 120.570 0.020 0.000 2.325 189 I HA 0.120 4.288 4.170 -0.003 0.000 0.291 189 I C -0.357 175.748 176.117 -0.020 0.000 1.019 189 I CA -0.589 60.706 61.300 -0.009 0.000 1.302 189 I CB 0.224 38.227 38.000 0.004 0.000 1.401 189 I HN 0.476 nan 8.210 nan 0.000 0.485 190 N N 7.616 126.294 118.700 -0.036 0.000 2.401 190 N HA 0.326 5.064 4.740 -0.003 0.000 0.255 190 N C -0.242 175.247 175.510 -0.036 0.000 1.110 190 N CA -0.247 52.783 53.050 -0.033 0.000 0.949 190 N CB 1.165 39.630 38.487 -0.037 0.000 1.110 190 N HN 0.438 nan 8.380 nan 0.000 0.490 191 L N 3.065 124.268 121.223 -0.033 0.000 2.399 191 L HA 0.398 4.737 4.340 -0.003 0.000 0.266 191 L C -1.733 175.111 176.870 -0.043 0.000 1.114 191 L CA -1.863 52.953 54.840 -0.040 0.000 0.804 191 L CB 0.083 42.117 42.059 -0.042 0.000 1.146 191 L HN 0.251 nan 8.230 nan 0.000 0.451 192 P HA -0.038 nan 4.420 nan 0.000 0.260 192 P C -0.119 177.153 177.300 -0.045 0.000 1.172 192 P CA 0.361 63.428 63.100 -0.055 0.000 0.760 192 P CB 0.485 32.134 31.700 -0.085 0.000 0.773 193 S N 0.343 116.024 115.700 -0.030 0.000 2.604 193 S HA 0.174 4.643 4.470 -0.003 0.000 0.235 193 S C 0.549 175.144 174.600 -0.009 0.000 1.043 193 S CA -0.076 58.112 58.200 -0.020 0.000 0.997 193 S CB -0.024 63.166 63.200 -0.017 0.000 0.956 193 S HN 0.560 nan 8.310 nan 0.000 0.535 194 T N -2.181 112.370 114.554 -0.006 0.000 2.896 194 T HA 0.672 5.021 4.350 -0.003 0.000 0.297 194 T C 0.550 175.264 174.700 0.024 0.000 1.108 194 T CA -0.129 61.978 62.100 0.012 0.000 1.004 194 T CB 1.204 70.079 68.868 0.012 0.000 1.159 194 T HN 1.147 nan 8.240 nan 0.000 0.499 195 G N 0.732 109.569 108.800 0.060 0.000 2.225 195 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.264 195 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.264 195 G C 0.436 175.428 174.900 0.153 0.000 1.060 195 G CA 0.254 45.425 45.100 0.118 0.000 0.833 195 G HN 0.892 nan 8.290 nan 0.000 0.498 196 L N -1.024 120.277 121.223 0.130 0.000 2.558 196 L HA 0.288 4.626 4.340 -0.003 0.000 0.225 196 L C 1.159 178.228 176.870 0.331 0.000 1.128 196 L CA 0.599 55.503 54.840 0.106 0.000 0.868 196 L CB 0.009 42.100 42.059 0.053 0.000 1.006 196 L HN 0.387 nan 8.230 nan 0.000 0.454 197 E N -0.752 119.706 120.200 0.429 0.000 2.317 197 E HA 0.365 4.713 4.350 -0.003 0.000 0.270 197 E C -1.734 175.049 176.600 0.306 0.000 0.885 197 E CA -0.737 55.889 56.400 0.377 0.000 0.760 197 E CB 2.799 32.604 29.700 0.176 0.000 1.227 197 E HN -0.088 nan 8.360 nan 0.000 0.434 198 Y N 0.423 120.678 120.300 -0.076 0.000 2.331 198 Y HA 0.520 5.069 4.550 -0.003 0.000 0.326 198 Y C -0.844 174.963 175.900 -0.156 0.000 1.020 198 Y CA -0.433 57.485 58.100 -0.304 0.000 1.136 198 Y CB 1.415 39.361 38.460 -0.857 0.000 1.157 198 Y HN 0.587 nan 8.280 nan 0.000 0.444 199 A N 3.703 126.072 122.820 -0.752 0.000 2.545 199 A HA 0.635 4.953 4.320 -0.003 0.000 0.263 199 A C 1.303 178.513 177.584 -0.623 0.000 1.202 199 A CA 0.442 52.169 52.037 -0.516 0.000 0.959 199 A CB -0.504 18.350 19.000 -0.242 0.000 1.124 199 A HN 1.815 nan 8.150 nan 0.000 0.543 200 G N 0.763 108.875 108.800 -1.146 0.000 3.692 200 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.265 200 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.265 200 G C 0.491 175.211 174.900 -0.299 0.000 1.733 200 G CA 0.146 44.883 45.100 -0.605 0.000 1.144 200 G HN 0.868 nan 8.290 nan 0.000 0.602 201 K N 0.353 120.647 120.400 -0.176 0.000 3.016 201 K HA -0.109 4.210 4.320 -0.003 0.000 0.262 201 K C 1.256 177.839 176.600 -0.028 0.000 1.043 201 K CA 1.424 57.659 56.287 -0.087 0.000 0.761 201 K CB -1.836 30.609 32.500 -0.091 0.000 1.230 201 K HN 2.652 nan 8.250 nan 0.000 0.485 202 G N 0.015 108.810 108.800 -0.009 0.000 2.160 202 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.251 202 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.251 202 G C 0.090 175.019 174.900 0.048 0.000 1.008 202 G CA 0.826 45.944 45.100 0.031 0.000 0.724 202 G HN 0.870 nan 8.290 nan 0.000 0.514 203 T N -2.281 112.313 114.554 0.068 0.000 2.916 203 T HA 0.828 5.176 4.350 -0.003 0.000 0.292 203 T C -0.058 174.762 174.700 0.200 0.000 1.055 203 T CA 0.423 62.591 62.100 0.112 0.000 1.009 203 T CB 2.574 71.512 68.868 0.116 0.000 1.118 203 T HN 1.225 nan 8.240 nan 0.000 0.497 204 T N -0.343 114.270 114.554 0.099 0.000 2.932 204 T HA 0.663 5.011 4.350 -0.003 0.000 0.289 204 T C 0.184 174.759 174.700 -0.209 0.000 1.039 204 T CA -1.030 61.064 62.100 -0.011 0.000 1.024 204 T CB 0.639 69.502 68.868 -0.008 0.000 1.090 204 T HN 0.711 nan 8.240 nan 0.000 0.496 205 I N 2.510 122.739 120.570 -0.570 0.000 2.581 205 I HA 0.057 4.226 4.170 -0.003 0.000 0.285 205 I C 0.418 176.209 176.117 -0.544 0.000 1.129 205 I CA 0.003 60.877 61.300 -0.709 0.000 1.397 205 I CB 0.141 37.440 38.000 -1.168 0.000 1.399 205 I HN 0.675 nan 8.210 nan 0.000 0.537 206 D N 7.053 127.256 120.400 -0.327 0.000 2.374 206 D HA 0.068 4.707 4.640 -0.003 0.000 0.240 206 D C 0.579 176.760 176.300 -0.198 0.000 1.229 206 D CA -0.066 53.837 54.000 -0.161 0.000 0.895 206 D CB 0.403 41.165 40.800 -0.062 0.000 1.046 206 D HN 0.295 nan 8.370 nan 0.000 0.498 207 F N 2.289 122.223 119.950 -0.026 0.000 2.699 207 F HA -0.002 4.523 4.527 -0.003 0.000 0.298 207 F C 2.241 178.038 175.800 -0.005 0.000 1.154 207 F CA 0.159 58.149 58.000 -0.017 0.000 1.457 207 F CB -0.286 38.693 39.000 -0.035 0.000 1.106 207 F HN 0.472 nan 8.300 nan 0.000 0.585 208 N N 0.936 119.714 118.700 0.131 0.000 2.220 208 N HA -0.120 4.618 4.740 -0.003 0.000 0.182 208 N C 1.606 177.145 175.510 0.049 0.000 1.023 208 N CA 0.884 53.983 53.050 0.082 0.000 0.856 208 N CB 0.083 38.605 38.487 0.058 0.000 0.997 208 N HN 0.238 nan 8.380 nan 0.000 0.429 209 K N -0.012 120.402 120.400 0.024 0.000 2.418 209 K HA 0.074 4.392 4.320 -0.003 0.000 0.195 209 K C 0.127 176.729 176.600 0.003 0.000 1.035 209 K CA 0.318 56.611 56.287 0.009 0.000 1.003 209 K CB 0.358 32.859 32.500 0.002 0.000 0.793 209 K HN 0.112 nan 8.250 nan 0.000 0.494 210 T N 1.657 116.207 114.554 -0.006 0.000 2.817 210 T HA 0.245 4.593 4.350 -0.003 0.000 0.293 210 T C 0.335 175.048 174.700 0.022 0.000 0.964 210 T CA -0.351 61.744 62.100 -0.009 0.000 1.085 210 T CB 0.598 69.425 68.868 -0.068 0.000 0.921 210 T HN 0.174 nan 8.240 nan 0.000 0.502 211 L N 1.321 122.547 121.223 0.005 0.000 3.677 211 L HA -0.195 4.143 4.340 -0.003 0.000 0.464 211 L C 0.477 177.365 176.870 0.030 0.000 1.278 211 L CA 0.532 55.386 54.840 0.024 0.000 0.806 211 L CB -1.267 40.836 42.059 0.074 0.000 1.610 211 L HN 0.566 nan 8.230 nan 0.000 0.867 212 K N -0.088 120.319 120.400 0.012 0.000 2.203 212 K HA 0.679 4.997 4.320 -0.003 0.000 0.251 212 K C -0.155 176.439 176.600 -0.010 0.000 0.944 212 K CA -0.786 55.507 56.287 0.009 0.000 0.829 212 K CB 1.948 34.453 32.500 0.009 0.000 1.125 212 K HN -0.040 nan 8.250 nan 0.000 0.430 213 V N 2.818 122.724 119.914 -0.014 0.000 2.583 213 V HA 0.071 4.190 4.120 -0.003 0.000 0.287 213 V C -0.342 175.719 176.094 -0.056 0.000 1.051 213 V CA -0.124 62.151 62.300 -0.042 0.000 1.010 213 V CB 1.217 33.016 31.823 -0.040 0.000 0.988 213 V HN 0.791 nan 8.190 nan 0.000 0.478 214 D N 3.839 124.190 120.400 -0.081 0.000 2.440 214 D HA 0.294 4.932 4.640 -0.003 0.000 0.252 214 D C -0.779 175.439 176.300 -0.137 0.000 1.180 214 D CA -0.299 53.650 54.000 -0.086 0.000 0.894 214 D CB 1.751 42.513 40.800 -0.063 0.000 1.111 214 D HN 0.364 nan 8.370 nan 0.000 0.544 215 V N 4.227 124.042 119.914 -0.166 0.000 2.432 215 V HA 0.657 4.775 4.120 -0.003 0.000 0.275 215 V C -0.173 175.832 176.094 -0.149 0.000 1.043 215 V CA -0.051 62.111 62.300 -0.231 0.000 0.925 215 V CB 1.181 32.800 31.823 -0.341 0.000 0.985 215 V HN 0.698 nan 8.190 nan 0.000 0.466 216 T N 3.030 117.504 114.554 -0.134 0.000 2.795 216 T HA 0.699 5.048 4.350 -0.003 0.000 0.282 216 T C 0.852 175.500 174.700 -0.087 0.000 0.980 216 T CA 0.085 62.130 62.100 -0.090 0.000 1.012 216 T CB 1.227 70.053 68.868 -0.069 0.000 0.936 216 T HN 2.070 nan 8.240 nan 0.000 0.457 217 G N 1.357 110.114 108.800 -0.071 0.000 2.179 217 G HA2 0.114 4.072 3.960 -0.003 0.000 0.220 217 G HA3 0.114 4.072 3.960 -0.003 0.000 0.220 217 G C 1.062 175.911 174.900 -0.084 0.000 0.990 217 G CA 0.355 45.416 45.100 -0.065 0.000 0.646 217 G HN 1.842 nan 8.290 nan 0.000 0.517 218 G N 0.795 109.538 108.800 -0.095 0.000 2.700 218 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.350 218 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.350 218 G C 2.009 176.805 174.900 -0.173 0.000 1.250 218 G CA 3.229 48.267 45.100 -0.102 0.000 0.978 218 G HN 2.101 nan 8.290 nan 0.000 0.551 219 S N -1.551 114.088 115.700 -0.102 0.000 2.419 219 S HA 0.068 4.536 4.470 -0.003 0.000 0.235 219 S C 1.215 175.760 174.600 -0.092 0.000 1.019 219 S CA 2.190 60.347 58.200 -0.071 0.000 0.982 219 S CB -0.140 63.077 63.200 0.029 0.000 0.789 219 S HN 1.012 nan 8.310 nan 0.000 0.490 220 T N 3.954 118.457 114.554 -0.086 0.000 3.331 220 T HA 0.442 4.791 4.350 -0.003 0.000 0.381 220 T C -2.976 171.683 174.700 -0.069 0.000 1.656 220 T CA -1.349 60.726 62.100 -0.041 0.000 1.453 220 T CB 1.253 70.125 68.868 0.006 0.000 1.066 220 T HN 0.205 nan 8.240 nan 0.000 0.655 221 P HA 0.248 nan 4.420 nan 0.000 0.276 221 P C 0.645 177.932 177.300 -0.022 0.000 1.230 221 P CA -0.355 62.691 63.100 -0.091 0.000 0.776 221 P CB 0.959 32.610 31.700 -0.082 0.000 0.888 222 S N 1.573 117.254 115.700 -0.032 0.000 2.497 222 S HA 0.554 5.022 4.470 -0.003 0.000 0.218 222 S C 0.600 175.188 174.600 -0.020 0.000 1.023 222 S CA 0.118 58.311 58.200 -0.013 0.000 0.913 222 S CB 0.103 63.294 63.200 -0.016 0.000 0.800 222 S HN 0.646 nan 8.310 nan 0.000 0.505 223 A N 0.379 123.166 122.820 -0.055 0.000 2.608 223 A HA 0.691 5.010 4.320 -0.003 0.000 0.292 223 A C -1.633 175.860 177.584 -0.151 0.000 1.066 223 A CA -0.674 51.319 52.037 -0.074 0.000 0.676 223 A CB 1.288 20.255 19.000 -0.056 0.000 1.277 223 A HN 0.449 nan 8.150 nan 0.000 0.413 224 V N 0.183 119.999 119.914 -0.163 0.000 2.686 224 V HA 0.850 4.969 4.120 -0.003 0.000 0.306 224 V C 0.193 176.201 176.094 -0.143 0.000 1.065 224 V CA 0.067 62.224 62.300 -0.239 0.000 0.894 224 V CB 1.399 32.979 31.823 -0.405 0.000 1.004 224 V HN 1.896 nan 8.190 nan 0.000 0.424 225 A N 3.677 126.422 122.820 -0.125 0.000 2.527 225 A HA 0.991 5.310 4.320 -0.003 0.000 0.293 225 A C -1.348 176.193 177.584 -0.072 0.000 1.117 225 A CA -0.710 51.279 52.037 -0.081 0.000 0.723 225 A CB 2.266 21.229 19.000 -0.062 0.000 1.313 225 A HN 0.748 nan 8.150 nan 0.000 0.411 226 V N 1.611 121.494 119.914 -0.052 0.000 2.540 226 V HA 0.542 4.660 4.120 -0.003 0.000 0.302 226 V C 0.515 176.587 176.094 -0.037 0.000 1.035 226 V CA -0.324 61.952 62.300 -0.040 0.000 0.873 226 V CB 1.616 33.421 31.823 -0.030 0.000 0.992 226 V HN 1.147 nan 8.190 nan 0.000 0.428 227 S N 3.520 119.202 115.700 -0.030 0.000 2.603 227 S HA 0.666 5.134 4.470 -0.003 0.000 0.268 227 S C 0.608 175.180 174.600 -0.046 0.000 1.317 227 S CA 0.110 58.293 58.200 -0.029 0.000 1.012 227 S CB 1.622 64.813 63.200 -0.016 0.000 0.926 227 S HN 1.034 nan 8.310 nan 0.000 0.539 228 G N 0.311 109.076 108.800 -0.057 0.000 2.975 228 G HA2 0.486 4.444 3.960 -0.003 0.000 0.159 228 G HA3 0.486 4.444 3.960 -0.003 0.000 0.159 228 G C -0.709 174.131 174.900 -0.100 0.000 1.525 228 G CA -0.931 44.089 45.100 -0.132 0.000 1.075 228 G HN 0.572 nan 8.290 nan 0.000 0.574 229 F N 0.175 120.129 119.950 0.007 0.000 2.543 229 F HA 0.417 4.942 4.527 -0.003 0.000 0.375 229 F C 0.453 176.222 175.800 -0.051 0.000 1.075 229 F CA -0.412 57.559 58.000 -0.048 0.000 1.225 229 F CB 1.167 40.161 39.000 -0.010 0.000 1.099 229 F HN -0.112 nan 8.300 nan 0.000 0.561 230 V N 2.998 122.978 119.914 0.110 0.000 2.483 230 V HA 0.420 4.538 4.120 -0.003 0.000 0.297 230 V C -0.086 175.995 176.094 -0.023 0.000 1.027 230 V CA -0.889 61.434 62.300 0.040 0.000 0.855 230 V CB 1.864 33.695 31.823 0.015 0.000 0.995 230 V HN 0.850 nan 8.190 nan 0.000 0.424 231 T N 2.072 116.627 114.554 0.001 0.000 2.943 231 T HA 0.733 5.082 4.350 -0.003 0.000 0.284 231 T C -0.495 174.202 174.700 -0.005 0.000 1.015 231 T CA -0.873 61.214 62.100 -0.021 0.000 1.042 231 T CB 1.855 70.753 68.868 0.051 0.000 1.055 231 T HN 0.749 nan 8.240 nan 0.000 0.500 232 K N 0.724 121.119 120.400 -0.009 0.000 2.295 232 K HA 0.564 4.882 4.320 -0.003 0.000 0.239 232 K C -1.198 175.417 176.600 0.026 0.000 0.991 232 K CA -1.075 55.218 56.287 0.010 0.000 0.845 232 K CB 0.979 33.484 32.500 0.007 0.000 1.197 232 K HN 0.367 nan 8.250 nan 0.000 0.441 233 D N 1.630 122.048 120.400 0.030 0.000 2.414 233 D HA -0.028 4.610 4.640 -0.003 0.000 0.242 233 D C 0.464 176.788 176.300 0.039 0.000 1.129 233 D CA 0.035 54.058 54.000 0.039 0.000 0.885 233 D CB 0.896 41.719 40.800 0.039 0.000 1.198 233 D HN 0.520 nan 8.370 nan 0.000 0.437 234 D N 0.311 120.738 120.400 0.046 0.000 2.108 234 D HA -0.111 4.528 4.640 -0.003 0.000 0.190 234 D C 1.197 177.519 176.300 0.037 0.000 0.995 234 D CA 1.517 55.542 54.000 0.042 0.000 0.834 234 D CB 0.249 41.075 40.800 0.043 0.000 0.967 234 D HN 0.578 nan 8.370 nan 0.000 0.446 235 T N -1.825 112.754 114.554 0.041 0.000 2.804 235 T HA 0.309 4.657 4.350 -0.003 0.000 0.272 235 T C 0.384 175.112 174.700 0.047 0.000 0.986 235 T CA -0.476 61.648 62.100 0.041 0.000 0.999 235 T CB 1.250 70.142 68.868 0.039 0.000 1.307 235 T HN -0.126 nan 8.240 nan 0.000 0.586 236 D N -0.431 119.998 120.400 0.049 0.000 2.333 236 D HA 0.148 4.786 4.640 -0.003 0.000 0.208 236 D C 0.401 176.739 176.300 0.065 0.000 0.984 236 D CA -0.126 53.904 54.000 0.049 0.000 0.873 236 D CB -0.647 40.176 40.800 0.039 0.000 0.935 236 D HN 0.244 nan 8.370 nan 0.000 0.521 237 L N 1.297 122.569 121.223 0.081 0.000 2.485 237 L HA 0.329 4.667 4.340 -0.003 0.000 0.275 237 L C 1.145 178.104 176.870 0.147 0.000 1.207 237 L CA -0.489 54.422 54.840 0.118 0.000 0.855 237 L CB -0.180 41.945 42.059 0.109 0.000 1.114 237 L HN 0.071 nan 8.230 nan 0.000 0.485 238 A N 2.885 125.805 122.820 0.167 0.000 2.482 238 A HA 0.070 4.389 4.320 -0.003 0.000 0.249 238 A C 1.389 179.065 177.584 0.153 0.000 1.114 238 A CA 0.202 52.315 52.037 0.127 0.000 0.797 238 A CB 0.057 19.109 19.000 0.087 0.000 1.067 238 A HN 0.811 nan 8.150 nan 0.000 0.514 239 K N 0.016 120.449 120.400 0.054 0.000 1.980 239 K HA -0.017 4.301 4.320 -0.003 0.000 0.208 239 K C 1.347 177.889 176.600 -0.098 0.000 1.043 239 K CA 1.747 58.050 56.287 0.027 0.000 0.938 239 K CB -0.326 32.172 32.500 -0.003 0.000 0.724 239 K HN 0.873 nan 8.250 nan 0.000 0.438 240 S N -1.950 113.606 115.700 -0.240 0.000 2.677 240 S HA 0.835 5.303 4.470 -0.003 0.000 0.290 240 S C 0.631 174.775 174.600 -0.759 0.000 1.124 240 S CA -0.466 57.416 58.200 -0.529 0.000 1.017 240 S CB 1.380 64.405 63.200 -0.292 0.000 1.215 240 S HN 0.539 nan 8.310 nan 0.000 0.524 241 G N -0.903 107.461 108.800 -0.726 0.000 2.247 241 G HA2 0.375 4.333 3.960 -0.003 0.000 0.229 241 G HA3 0.375 4.333 3.960 -0.003 0.000 0.229 241 G C -1.217 173.601 174.900 -0.136 0.000 1.345 241 G CA -0.171 44.716 45.100 -0.355 0.000 1.100 241 G HN 1.207 nan 8.290 nan 0.000 0.473 242 T N 0.620 115.264 114.554 0.150 0.000 3.097 242 T HA 0.617 4.966 4.350 -0.003 0.000 0.332 242 T C -0.313 174.548 174.700 0.269 0.000 1.269 242 T CA -0.012 62.232 62.100 0.240 0.000 1.076 242 T CB 1.337 70.276 68.868 0.118 0.000 1.209 242 T HN 1.084 nan 8.240 nan 0.000 0.474 243 I N 0.708 121.418 120.570 0.234 0.000 2.957 243 I HA 0.709 4.877 4.170 -0.003 0.000 0.310 243 I C -0.508 175.689 176.117 0.133 0.000 1.063 243 I CA -1.067 60.328 61.300 0.159 0.000 1.033 243 I CB 2.102 40.153 38.000 0.085 0.000 1.230 243 I HN 0.408 nan 8.210 nan 0.000 0.447 244 N N 2.638 121.425 118.700 0.145 0.000 2.540 244 N HA 0.338 5.077 4.740 -0.003 0.000 0.275 244 N C -1.328 174.286 175.510 0.174 0.000 1.053 244 N CA -0.223 52.914 53.050 0.145 0.000 0.876 244 N CB 2.111 40.666 38.487 0.114 0.000 1.284 244 N HN 0.476 nan 8.380 nan 0.000 0.518 245 V N 3.051 123.080 119.914 0.192 0.000 2.686 245 V HA 0.360 4.479 4.120 -0.003 0.000 0.295 245 V C 0.679 176.937 176.094 0.272 0.000 1.055 245 V CA -0.296 62.136 62.300 0.220 0.000 1.050 245 V CB 0.958 32.884 31.823 0.171 0.000 0.984 245 V HN 0.537 nan 8.190 nan 0.000 0.482 246 R N 2.948 123.579 120.500 0.219 0.000 2.483 246 R HA 0.584 4.923 4.340 -0.003 0.000 0.303 246 R C -1.716 174.701 176.300 0.195 0.000 0.987 246 R CA -0.448 55.761 56.100 0.181 0.000 0.881 246 R CB 1.847 32.178 30.300 0.051 0.000 1.177 246 R HN 0.557 nan 8.270 nan 0.000 0.451 247 V N 7.118 127.184 119.914 0.253 0.000 2.288 247 V HA 0.337 4.456 4.120 -0.003 0.000 0.266 247 V C 0.352 176.562 176.094 0.194 0.000 1.048 247 V CA -0.351 62.089 62.300 0.233 0.000 0.842 247 V CB 0.508 32.514 31.823 0.305 0.000 1.064 247 V HN 0.650 nan 8.190 nan 0.000 0.472 248 I N 3.307 123.969 120.570 0.153 0.000 2.793 248 I HA 0.465 4.633 4.170 -0.003 0.000 0.313 248 I C 0.283 176.462 176.117 0.104 0.000 0.998 248 I CA -0.673 60.716 61.300 0.148 0.000 1.140 248 I CB 1.814 39.880 38.000 0.111 0.000 1.327 248 I HN 0.507 nan 8.210 nan 0.000 0.491 249 N N 0.000 118.752 118.700 0.086 0.000 1.763 249 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 249 N CA 0.000 53.083 53.050 0.055 0.000 0.885 249 N CB 0.000 38.502 38.487 0.026 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667