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 1ct8_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVKLLESGAV LVKPGASVKL ScKTSGFTFS SSYINWLKQK PGQSLEWIAW DATA SEQUENCE IAGSGGTVYN QHFTDKARLT VDTSSSTAYM QLTTEDSAIY YcARYRYDEF DATA SEQUENCE AYWGQGTLVT VSAAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRDC 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.012 176.000 0.019 0.000 1.003 1 Q CA 0.000 55.827 55.803 0.039 0.000 1.022 1 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 2 V N 2.925 122.886 119.914 0.078 0.000 2.394 2 V HA 0.759 4.879 4.120 -0.000 0.000 0.282 2 V C -0.215 175.897 176.094 0.029 0.000 1.031 2 V CA -0.458 61.838 62.300 -0.007 0.000 0.881 2 V CB 1.250 33.104 31.823 0.052 0.000 0.982 2 V HN 0.722 nan 8.190 nan 0.000 0.451 3 K N 4.680 125.015 120.400 -0.109 0.000 2.502 3 K HA 0.668 4.988 4.320 -0.000 0.000 0.257 3 K C -1.973 174.603 176.600 -0.042 0.000 0.938 3 K CA -0.829 55.454 56.287 -0.006 0.000 0.819 3 K CB 2.348 34.841 32.500 -0.012 0.000 1.333 3 K HN 0.634 nan 8.250 nan 0.000 0.434 4 L N 4.873 126.144 121.223 0.081 0.000 2.345 4 L HA 0.416 4.756 4.340 -0.000 0.000 0.274 4 L C -1.012 175.892 176.870 0.056 0.000 0.999 4 L CA -1.095 53.790 54.840 0.074 0.000 0.849 4 L CB 1.335 43.479 42.059 0.142 0.000 1.220 4 L HN 0.502 nan 8.230 nan 0.000 0.422 5 L N 4.019 125.249 121.223 0.012 0.000 2.276 5 L HA 0.387 4.727 4.340 -0.000 0.000 0.286 5 L C 0.170 177.060 176.870 0.033 0.000 1.024 5 L CA 0.128 54.982 54.840 0.023 0.000 0.826 5 L CB 1.108 43.165 42.059 -0.003 0.000 1.211 5 L HN 0.485 nan 8.230 nan 0.000 0.422 6 E N 1.763 122.001 120.200 0.064 0.000 2.314 6 E HA 0.392 4.742 4.350 -0.000 0.000 0.262 6 E C -0.122 176.527 176.600 0.081 0.000 1.093 6 E CA -0.525 55.929 56.400 0.091 0.000 0.908 6 E CB 0.930 30.703 29.700 0.122 0.000 1.091 6 E HN 0.721 nan 8.360 nan 0.000 0.425 7 S N 0.069 115.831 115.700 0.104 0.000 2.600 7 S HA 0.330 4.799 4.470 -0.000 0.000 0.265 7 S C 0.611 175.245 174.600 0.056 0.000 1.325 7 S CA -0.711 57.535 58.200 0.077 0.000 1.002 7 S CB 0.989 64.245 63.200 0.092 0.000 0.921 7 S HN 0.602 nan 8.310 nan 0.000 0.554 8 G N -0.074 108.743 108.800 0.029 0.000 2.664 8 G HA2 0.470 4.429 3.960 -0.000 0.000 0.242 8 G HA3 0.470 4.429 3.960 -0.000 0.000 0.242 8 G C 0.272 175.172 174.900 -0.001 0.000 1.225 8 G CA -0.400 44.703 45.100 0.005 0.000 0.849 8 G HN 1.239 nan 8.290 nan 0.000 0.581 9 A N -0.519 122.287 122.820 -0.024 0.000 2.531 9 A HA 0.472 4.792 4.320 -0.000 0.000 0.236 9 A C 0.514 178.070 177.584 -0.046 0.000 1.062 9 A CA 0.491 52.508 52.037 -0.033 0.000 0.760 9 A CB 0.022 18.984 19.000 -0.062 0.000 0.995 9 A HN 1.956 nan 8.150 nan 0.000 0.501 10 V N 0.771 120.666 119.914 -0.031 0.000 2.876 10 V HA 0.781 4.901 4.120 -0.000 0.000 0.312 10 V C -0.685 175.390 176.094 -0.033 0.000 1.085 10 V CA -1.059 61.221 62.300 -0.034 0.000 0.945 10 V CB 1.465 33.277 31.823 -0.017 0.000 1.017 10 V HN 1.057 nan 8.190 nan 0.000 0.428 11 L N 5.380 126.584 121.223 -0.031 0.000 2.307 11 L HA 0.930 5.269 4.340 -0.000 0.000 0.284 11 L C -0.384 176.498 176.870 0.020 0.000 1.023 11 L CA -0.189 54.646 54.840 -0.008 0.000 0.810 11 L CB 1.591 43.649 42.059 -0.002 0.000 1.231 11 L HN 0.974 nan 8.230 nan 0.000 0.423 12 V N 1.446 121.382 119.914 0.037 0.000 2.971 12 V HA 0.619 4.739 4.120 -0.000 0.000 0.309 12 V C -0.459 175.666 176.094 0.053 0.000 1.130 12 V CA -1.130 61.190 62.300 0.033 0.000 0.964 12 V CB 1.628 33.457 31.823 0.011 0.000 1.029 12 V HN 0.728 nan 8.190 nan 0.000 0.427 13 K N 2.084 122.511 120.400 0.045 0.000 2.154 13 K HA 0.466 4.786 4.320 -0.000 0.000 0.264 13 K C -2.619 174.005 176.600 0.040 0.000 1.008 13 K CA -1.553 54.763 56.287 0.049 0.000 0.937 13 K CB 0.919 33.442 32.500 0.039 0.000 1.002 13 K HN 0.483 nan 8.250 nan 0.000 0.469 14 P HA -0.080 nan 4.420 nan 0.000 0.265 14 P C 0.494 177.808 177.300 0.023 0.000 1.193 14 P CA 0.965 64.087 63.100 0.037 0.000 0.765 14 P CB 0.478 32.200 31.700 0.038 0.000 0.823 15 G N 1.202 110.013 108.800 0.017 0.000 2.176 15 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.253 15 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.253 15 G C 0.499 175.400 174.900 0.001 0.000 0.979 15 G CA 0.135 45.239 45.100 0.008 0.000 0.641 15 G HN 0.838 nan 8.290 nan 0.000 0.530 16 A N -0.369 122.452 122.820 0.002 0.000 2.336 16 A HA 0.957 5.277 4.320 -0.000 0.000 0.291 16 A C 0.745 178.317 177.584 -0.019 0.000 1.266 16 A CA 0.859 52.892 52.037 -0.007 0.000 0.891 16 A CB 0.944 19.942 19.000 -0.002 0.000 1.366 16 A HN 2.031 nan 8.150 nan 0.000 0.507 17 S N -1.724 113.958 115.700 -0.030 0.000 2.595 17 S HA 0.742 5.212 4.470 -0.000 0.000 0.281 17 S C -0.756 173.809 174.600 -0.059 0.000 1.117 17 S CA -0.005 58.166 58.200 -0.049 0.000 0.873 17 S CB 1.157 64.325 63.200 -0.053 0.000 1.108 17 S HN 1.883 nan 8.310 nan 0.000 0.477 18 V N -0.770 119.091 119.914 -0.087 0.000 2.962 18 V HA 0.752 4.872 4.120 -0.000 0.000 0.313 18 V C -0.751 175.271 176.094 -0.119 0.000 1.099 18 V CA -0.945 61.298 62.300 -0.095 0.000 0.971 18 V CB 1.671 33.426 31.823 -0.112 0.000 1.028 18 V HN 1.113 nan 8.190 nan 0.000 0.430 19 K N 3.003 123.349 120.400 -0.090 0.000 2.483 19 K HA 0.660 4.980 4.320 -0.000 0.000 0.256 19 K C -1.502 175.082 176.600 -0.026 0.000 0.961 19 K CA -0.631 55.608 56.287 -0.080 0.000 0.873 19 K CB 1.427 33.885 32.500 -0.069 0.000 1.107 19 K HN 0.820 nan 8.250 nan 0.000 0.432 20 L N 2.934 124.110 121.223 -0.078 0.000 2.325 20 L HA 0.395 4.735 4.340 -0.000 0.000 0.279 20 L C 0.319 177.285 176.870 0.159 0.000 1.054 20 L CA -0.648 54.196 54.840 0.006 0.000 0.804 20 L CB 1.721 43.727 42.059 -0.087 0.000 1.200 20 L HN 0.693 nan 8.230 nan 0.000 0.436 21 S N 0.957 116.801 115.700 0.240 0.000 2.621 21 S HA 0.614 5.084 4.470 -0.000 0.000 0.302 21 S C -0.730 173.999 174.600 0.215 0.000 1.093 21 S CA -0.757 57.539 58.200 0.161 0.000 1.017 21 S CB 2.000 65.265 63.200 0.107 0.000 1.077 21 S HN 0.730 nan 8.310 nan 0.000 0.517 22 c N 2.654 121.293 118.600 0.065 0.000 3.078 22 c HA 0.603 5.172 4.570 -0.000 0.000 0.320 22 c C -0.916 173.139 174.090 -0.057 0.000 1.039 22 c CA -0.596 55.757 56.329 0.040 0.000 1.386 22 c CB -0.728 41.787 42.510 0.008 0.000 1.836 22 c HN 0.988 nan 8.230 nan 0.000 0.514 23 K N 2.953 123.308 120.400 -0.075 0.000 2.298 23 K HA 0.596 4.916 4.320 -0.000 0.000 0.280 23 K C 0.667 177.189 176.600 -0.131 0.000 1.032 23 K CA 0.421 56.630 56.287 -0.130 0.000 0.958 23 K CB 1.084 33.518 32.500 -0.110 0.000 0.978 23 K HN 0.808 nan 8.250 nan 0.000 0.472 24 T N -1.104 113.322 114.554 -0.214 0.000 2.924 24 T HA 0.844 5.194 4.350 -0.000 0.000 0.291 24 T C -0.572 173.840 174.700 -0.480 0.000 1.045 24 T CA -0.807 61.107 62.100 -0.310 0.000 1.015 24 T CB 1.447 70.200 68.868 -0.191 0.000 1.103 24 T HN 0.505 nan 8.240 nan 0.000 0.496 25 S N -0.795 114.493 115.700 -0.687 0.000 2.587 25 S HA 0.686 5.156 4.470 -0.000 0.000 0.269 25 S C 0.714 174.917 174.600 -0.662 0.000 1.154 25 S CA -0.223 57.639 58.200 -0.563 0.000 0.824 25 S CB 0.863 63.878 63.200 -0.308 0.000 1.118 25 S HN 2.413 nan 8.310 nan 0.000 0.462 26 G N 0.174 108.725 108.800 -0.415 0.000 2.205 26 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.261 26 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.261 26 G C -0.127 174.672 174.900 -0.168 0.000 0.980 26 G CA 0.677 45.623 45.100 -0.256 0.000 0.632 26 G HN 1.931 nan 8.290 nan 0.000 0.533 27 F N -1.666 118.184 119.950 -0.167 0.000 2.643 27 F HA 0.756 5.283 4.527 -0.001 0.000 0.314 27 F C 0.079 175.840 175.800 -0.065 0.000 1.096 27 F CA -1.016 56.892 58.000 -0.154 0.000 0.953 27 F CB 0.734 39.547 39.000 -0.311 0.000 1.345 27 F HN -0.019 nan 8.300 nan 0.000 0.468 28 T N 2.727 117.459 114.554 0.296 0.000 2.817 28 T HA 0.038 4.387 4.350 -0.000 0.000 0.295 28 T C 0.383 175.285 174.700 0.336 0.000 0.958 28 T CA 0.138 62.366 62.100 0.215 0.000 1.157 28 T CB 0.220 69.153 68.868 0.108 0.000 0.898 28 T HN 0.598 nan 8.240 nan 0.000 0.536 29 F N 3.342 123.368 119.950 0.127 0.000 2.128 29 F HA -0.077 4.450 4.527 -0.001 0.000 0.295 29 F C 2.453 178.283 175.800 0.050 0.000 1.100 29 F CA 1.370 59.446 58.000 0.127 0.000 1.260 29 F CB -0.490 38.527 39.000 0.028 0.000 1.009 29 F HN 0.574 nan 8.300 nan 0.000 0.476 30 S N -0.116 115.602 115.700 0.031 0.000 2.387 30 S HA -0.241 4.229 4.470 -0.000 0.000 0.230 30 S C 1.914 176.406 174.600 -0.180 0.000 1.035 30 S CA 1.582 59.728 58.200 -0.090 0.000 1.014 30 S CB -1.032 62.175 63.200 0.012 0.000 0.836 30 S HN 0.550 nan 8.310 nan 0.000 0.466 31 S N 0.641 116.266 115.700 -0.125 0.000 2.631 31 S HA 0.248 4.717 4.470 -0.000 0.000 0.217 31 S C 0.427 174.902 174.600 -0.209 0.000 0.958 31 S CA -0.514 57.605 58.200 -0.135 0.000 0.920 31 S CB -0.084 63.092 63.200 -0.040 0.000 0.776 31 S HN 0.212 nan 8.310 nan 0.000 0.517 32 S N 1.640 117.157 115.700 -0.304 0.000 2.545 32 S HA 0.436 4.905 4.470 -0.000 0.000 0.275 32 S C -0.982 173.372 174.600 -0.411 0.000 1.299 32 S CA -0.400 57.600 58.200 -0.333 0.000 1.048 32 S CB 0.136 63.129 63.200 -0.346 0.000 0.938 32 S HN 0.412 nan 8.310 nan 0.000 0.496 33 Y N 2.374 122.506 120.300 -0.281 0.000 2.417 33 Y HA 0.356 4.906 4.550 -0.001 0.000 0.336 33 Y C 0.093 175.833 175.900 -0.267 0.000 0.961 33 Y CA -0.813 57.122 58.100 -0.275 0.000 1.215 33 Y CB 0.465 38.660 38.460 -0.441 0.000 1.120 33 Y HN 0.437 nan 8.280 nan 0.000 0.499 34 I N 4.580 125.111 120.570 -0.064 0.000 2.337 34 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 34 I C -0.011 176.132 176.117 0.043 0.000 1.046 34 I CA -0.298 60.953 61.300 -0.082 0.000 1.324 34 I CB 0.251 38.244 38.000 -0.012 0.000 1.409 34 I HN 0.636 nan 8.210 nan 0.000 0.494 35 N N 5.344 123.984 118.700 -0.100 0.000 2.443 35 N HA 0.450 5.190 4.740 -0.000 0.000 0.293 35 N C -1.414 174.017 175.510 -0.131 0.000 1.159 35 N CA -0.418 52.709 53.050 0.129 0.000 0.904 35 N CB 2.221 40.858 38.487 0.251 0.000 1.214 35 N HN 0.407 nan 8.380 nan 0.000 0.513 36 W N 1.399 122.770 121.300 0.119 0.000 2.739 36 W HA 0.519 5.179 4.660 -0.000 0.000 0.331 36 W C -0.893 175.678 176.519 0.086 0.000 1.049 36 W CA -0.461 56.941 57.345 0.097 0.000 1.234 36 W CB 1.021 30.498 29.460 0.028 0.000 1.404 36 W HN 0.185 nan 8.180 nan 0.000 0.477 37 L N 2.687 124.146 121.223 0.392 0.000 2.371 37 L HA 0.586 4.926 4.340 -0.000 0.000 0.262 37 L C -0.335 176.692 176.870 0.261 0.000 1.006 37 L CA -1.192 53.846 54.840 0.330 0.000 0.818 37 L CB 1.880 44.212 42.059 0.455 0.000 1.354 37 L HN 0.237 nan 8.230 nan 0.000 0.415 38 K N 1.749 122.201 120.400 0.087 0.000 2.270 38 K HA 0.588 4.907 4.320 -0.000 0.000 0.255 38 K C -1.398 175.182 176.600 -0.033 0.000 0.936 38 K CA -0.542 55.634 56.287 -0.185 0.000 0.809 38 K CB 1.677 34.070 32.500 -0.178 0.000 1.131 38 K HN 0.720 nan 8.250 nan 0.000 0.427 39 Q N 4.118 123.854 119.800 -0.106 0.000 2.294 39 Q HA 0.229 4.569 4.340 -0.000 0.000 0.264 39 Q C -1.471 174.510 176.000 -0.032 0.000 0.992 39 Q CA -0.686 55.130 55.803 0.023 0.000 0.747 39 Q CB 1.432 30.282 28.738 0.187 0.000 1.262 39 Q HN 0.469 nan 8.270 nan 0.000 0.452 40 K N 4.402 124.802 120.400 -0.000 0.000 2.276 40 K HA 0.296 4.616 4.320 -0.000 0.000 0.283 40 K C -2.439 174.176 176.600 0.025 0.000 1.044 40 K CA -1.730 54.563 56.287 0.009 0.000 0.944 40 K CB 0.722 33.241 32.500 0.032 0.000 1.012 40 K HN 0.407 nan 8.250 nan 0.000 0.472 41 P HA -0.154 nan 4.420 nan 0.000 0.255 41 P C 0.339 177.659 177.300 0.034 0.000 1.151 41 P CA 1.230 64.348 63.100 0.030 0.000 0.767 41 P CB 0.170 31.889 31.700 0.032 0.000 0.736 42 G N 1.893 110.712 108.800 0.031 0.000 2.182 42 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 42 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 42 G C -0.110 174.806 174.900 0.026 0.000 1.042 42 G CA -0.258 44.858 45.100 0.027 0.000 0.775 42 G HN 0.562 nan 8.290 nan 0.000 0.501 43 Q N -1.250 118.567 119.800 0.029 0.000 2.687 43 Q HA 0.696 5.036 4.340 -0.000 0.000 0.305 43 Q C 0.127 176.145 176.000 0.031 0.000 1.006 43 Q CA -0.447 55.374 55.803 0.030 0.000 0.763 43 Q CB 1.516 30.276 28.738 0.037 0.000 1.506 43 Q HN 0.250 nan 8.270 nan 0.000 0.459 44 S N -0.330 115.390 115.700 0.033 0.000 2.641 44 S HA 0.470 4.940 4.470 -0.000 0.000 0.261 44 S C -0.512 174.126 174.600 0.063 0.000 1.257 44 S CA -0.462 57.759 58.200 0.034 0.000 0.983 44 S CB 0.265 63.484 63.200 0.031 0.000 0.990 44 S HN 0.324 nan 8.310 nan 0.000 0.572 45 L N 1.739 123.007 121.223 0.074 0.000 2.375 45 L HA 0.510 4.849 4.340 -0.000 0.000 0.271 45 L C 0.344 177.311 176.870 0.162 0.000 1.107 45 L CA 0.040 54.959 54.840 0.133 0.000 0.806 45 L CB 0.878 43.030 42.059 0.155 0.000 1.146 45 L HN 0.622 nan 8.230 nan 0.000 0.447 46 E N 1.018 121.335 120.200 0.196 0.000 2.176 46 E HA 0.172 4.521 4.350 -0.000 0.000 0.267 46 E C -1.668 175.102 176.600 0.284 0.000 0.893 46 E CA -0.741 55.801 56.400 0.237 0.000 0.761 46 E CB 1.628 31.465 29.700 0.228 0.000 1.133 46 E HN 0.460 nan 8.360 nan 0.000 0.409 47 W N 5.746 127.137 121.300 0.152 0.000 2.316 47 W HA 0.299 4.959 4.660 -0.000 0.000 0.311 47 W C -0.301 176.285 176.519 0.113 0.000 1.217 47 W CA -0.172 57.267 57.345 0.156 0.000 1.199 47 W CB 0.467 30.030 29.460 0.172 0.000 1.202 47 W HN 0.615 nan 8.180 nan 0.000 0.528 48 I N 4.085 124.237 120.570 -0.698 0.000 2.899 48 I HA 0.388 4.558 4.170 -0.000 0.000 0.257 48 I C 0.978 176.403 176.117 -1.155 0.000 1.115 48 I CA 0.541 61.324 61.300 -0.861 0.000 1.451 48 I CB -0.229 37.376 38.000 -0.658 0.000 1.251 48 I HN 0.520 nan 8.210 nan 0.000 0.456 49 A N -0.342 121.724 122.820 -1.255 0.000 2.490 49 A HA 0.498 4.818 4.320 -0.000 0.000 0.292 49 A C -2.392 175.120 177.584 -0.119 0.000 1.047 49 A CA -0.538 50.917 52.037 -0.970 0.000 0.632 49 A CB 0.244 18.810 19.000 -0.722 0.000 1.323 49 A HN 0.286 nan 8.150 nan 0.000 0.448 50 W N -0.074 121.265 121.300 0.065 0.000 3.029 50 W HA 0.882 5.542 4.660 -0.000 0.000 0.339 50 W C -0.929 175.626 176.519 0.059 0.000 1.198 50 W CA -0.720 56.742 57.345 0.195 0.000 1.148 50 W CB 0.696 30.360 29.460 0.341 0.000 1.451 50 W HN 1.001 nan 8.180 nan 0.000 0.564 51 I N 0.462 121.334 120.570 0.502 0.000 4.222 51 I HA 0.738 4.907 4.170 -0.000 0.000 0.237 51 I C 0.309 176.529 176.117 0.173 0.000 0.983 51 I CA -0.367 61.107 61.300 0.290 0.000 1.516 51 I CB 1.314 39.405 38.000 0.151 0.000 1.243 51 I HN 0.730 nan 8.210 nan 0.000 0.394 52 A N -0.525 122.063 122.820 -0.387 0.000 2.263 52 A HA 0.376 4.696 4.320 -0.000 0.000 0.200 52 A C 1.523 178.974 177.584 -0.220 0.000 1.428 52 A CA 0.616 52.432 52.037 -0.369 0.000 1.050 52 A CB -0.176 18.311 19.000 -0.855 0.000 1.226 52 A HN 0.759 nan 8.150 nan 0.000 0.501 53 G N 0.603 109.265 108.800 -0.230 0.000 2.421 53 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.217 53 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.217 53 G C 1.624 176.487 174.900 -0.061 0.000 1.143 53 G CA 1.993 47.018 45.100 -0.125 0.000 0.784 53 G HN 0.922 nan 8.290 nan 0.000 0.541 54 S N -2.170 113.494 115.700 -0.061 0.000 2.575 54 S HA 0.410 4.880 4.470 -0.000 0.000 0.230 54 S C 1.738 176.346 174.600 0.013 0.000 1.062 54 S CA 1.057 59.251 58.200 -0.010 0.000 0.913 54 S CB 0.519 63.721 63.200 0.004 0.000 0.837 54 S HN 1.502 nan 8.310 nan 0.000 0.487 55 G N 1.008 109.812 108.800 0.008 0.000 2.157 55 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.239 55 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.239 55 G C 0.399 175.333 174.900 0.058 0.000 0.982 55 G CA -0.233 44.892 45.100 0.041 0.000 0.650 55 G HN 1.103 nan 8.290 nan 0.000 0.527 56 G N 0.451 109.288 108.800 0.061 0.000 2.406 56 G HA2 0.628 4.588 3.960 -0.000 0.000 0.251 56 G HA3 0.628 4.588 3.960 -0.000 0.000 0.251 56 G C 0.356 175.323 174.900 0.111 0.000 1.271 56 G CA 1.014 46.170 45.100 0.093 0.000 0.859 56 G HN 1.325 nan 8.290 nan 0.000 0.540 57 T N -1.532 113.053 114.554 0.051 0.000 2.908 57 T HA 0.670 5.020 4.350 -0.000 0.000 0.290 57 T C -0.739 173.817 174.700 -0.239 0.000 1.034 57 T CA -0.858 61.178 62.100 -0.107 0.000 1.010 57 T CB 2.216 70.969 68.868 -0.192 0.000 1.068 57 T HN 0.440 nan 8.240 nan 0.000 0.481 58 V N 2.448 122.011 119.914 -0.586 0.000 2.569 58 V HA 0.461 4.581 4.120 -0.000 0.000 0.301 58 V C -1.529 174.190 176.094 -0.624 0.000 1.044 58 V CA -0.920 61.019 62.300 -0.603 0.000 0.874 58 V CB 1.180 32.347 31.823 -1.094 0.000 1.002 58 V HN 0.929 nan 8.190 nan 0.000 0.424 59 Y N 2.359 122.538 120.300 -0.202 0.000 2.446 59 Y HA 0.449 4.999 4.550 -0.000 0.000 0.338 59 Y C 0.642 176.468 175.900 -0.124 0.000 1.055 59 Y CA -0.777 57.184 58.100 -0.233 0.000 1.101 59 Y CB 1.374 39.761 38.460 -0.122 0.000 1.221 59 Y HN 0.605 nan 8.280 nan 0.000 0.460 60 N N 2.385 121.043 118.700 -0.070 0.000 2.475 60 N HA -0.058 4.682 4.740 -0.000 0.000 0.267 60 N C 0.837 176.478 175.510 0.219 0.000 1.169 60 N CA 0.354 53.541 53.050 0.227 0.000 0.947 60 N CB 1.095 39.775 38.487 0.321 0.000 1.061 60 N HN 0.895 nan 8.380 nan 0.000 0.466 61 Q N 2.632 122.493 119.800 0.101 0.000 2.368 61 Q HA -0.189 4.150 4.340 -0.000 0.000 0.210 61 Q C 0.292 176.165 176.000 -0.211 0.000 0.982 61 Q CA 1.558 57.310 55.803 -0.085 0.000 0.884 61 Q CB -0.005 28.628 28.738 -0.176 0.000 0.933 61 Q HN 0.728 nan 8.270 nan 0.000 0.460 62 H N -2.241 116.812 119.070 -0.029 0.000 2.551 62 H HA 0.035 4.591 4.556 -0.000 0.000 0.266 62 H C 0.096 175.116 175.328 -0.514 0.000 0.977 62 H CA 0.734 56.621 56.048 -0.268 0.000 1.163 62 H CB 0.348 29.897 29.762 -0.356 0.000 1.381 62 H HN 0.238 nan 8.280 nan 0.000 0.581 63 F N -0.155 119.832 119.950 0.062 0.000 2.729 63 F HA 0.116 4.643 4.527 -0.000 0.000 0.315 63 F C 0.781 176.521 175.800 -0.100 0.000 1.102 63 F CA -0.507 57.500 58.000 0.012 0.000 1.204 63 F CB 0.465 39.487 39.000 0.038 0.000 1.052 63 F HN -0.089 nan 8.300 nan 0.000 0.551 64 T N -2.462 112.067 114.554 -0.043 0.000 2.918 64 T HA 0.180 4.529 4.350 -0.000 0.000 0.302 64 T C 0.416 174.999 174.700 -0.194 0.000 1.045 64 T CA -0.135 61.809 62.100 -0.259 0.000 1.114 64 T CB 1.141 69.874 68.868 -0.226 0.000 0.965 64 T HN 0.275 nan 8.240 nan 0.000 0.540 65 D N -0.660 119.594 120.400 -0.244 0.000 2.792 65 D HA -0.139 4.500 4.640 -0.000 0.000 0.192 65 D C 0.950 177.187 176.300 -0.104 0.000 1.007 65 D CA 1.279 55.188 54.000 -0.153 0.000 1.020 65 D CB -0.618 40.115 40.800 -0.111 0.000 1.089 65 D HN 0.573 nan 8.370 nan 0.000 0.438 66 K N -0.073 120.277 120.400 -0.083 0.000 2.325 66 K HA 0.403 4.722 4.320 -0.000 0.000 0.203 66 K C 0.653 177.240 176.600 -0.022 0.000 1.128 66 K CA 1.032 57.312 56.287 -0.012 0.000 0.931 66 K CB 0.733 33.284 32.500 0.085 0.000 1.125 66 K HN 0.173 nan 8.250 nan 0.000 0.487 67 A N 1.266 124.073 122.820 -0.023 0.000 2.320 67 A HA 0.656 4.976 4.320 -0.000 0.000 0.334 67 A C -0.803 176.767 177.584 -0.023 0.000 1.147 67 A CA -0.482 51.544 52.037 -0.019 0.000 0.820 67 A CB 1.051 20.085 19.000 0.055 0.000 1.218 67 A HN 0.236 nan 8.150 nan 0.000 0.482 68 R N 2.270 122.770 120.500 0.001 0.000 2.518 68 R HA 0.534 4.874 4.340 -0.000 0.000 0.296 68 R C -1.864 174.460 176.300 0.039 0.000 1.080 68 R CA -0.405 55.733 56.100 0.063 0.000 0.922 68 R CB 0.746 31.036 30.300 -0.016 0.000 1.184 68 R HN 0.696 nan 8.270 nan 0.000 0.445 69 L N 3.894 125.191 121.223 0.124 0.000 2.325 69 L HA 0.638 4.978 4.340 -0.000 0.000 0.279 69 L C 0.193 177.129 176.870 0.110 0.000 1.054 69 L CA -0.821 54.046 54.840 0.044 0.000 0.804 69 L CB 1.713 43.789 42.059 0.028 0.000 1.200 69 L HN 0.832 nan 8.230 nan 0.000 0.436 70 T N -0.648 114.003 114.554 0.161 0.000 2.812 70 T HA 0.768 5.118 4.350 -0.000 0.000 0.294 70 T C -0.817 174.063 174.700 0.301 0.000 1.159 70 T CA -0.769 61.449 62.100 0.197 0.000 1.008 70 T CB 2.304 71.267 68.868 0.159 0.000 1.289 70 T HN 0.300 nan 8.240 nan 0.000 0.514 71 V N 0.244 120.336 119.914 0.298 0.000 3.087 71 V HA 0.655 4.775 4.120 -0.000 0.000 0.306 71 V C -1.762 174.536 176.094 0.340 0.000 1.187 71 V CA -0.681 61.835 62.300 0.360 0.000 0.999 71 V CB 2.321 34.321 31.823 0.295 0.000 1.049 71 V HN 1.141 nan 8.190 nan 0.000 0.431 72 D N 1.751 122.347 120.400 0.327 0.000 2.408 72 D HA 0.249 4.889 4.640 -0.000 0.000 0.261 72 D C 1.116 177.470 176.300 0.091 0.000 1.190 72 D CA 0.373 54.498 54.000 0.208 0.000 0.910 72 D CB 1.809 42.750 40.800 0.235 0.000 1.097 72 D HN 0.703 nan 8.370 nan 0.000 0.522 73 T N -0.221 114.446 114.554 0.188 0.000 2.833 73 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 73 T C 1.747 176.431 174.700 -0.027 0.000 1.054 73 T CA 1.103 63.310 62.100 0.178 0.000 1.135 73 T CB -0.034 68.985 68.868 0.252 0.000 0.869 73 T HN 0.134 nan 8.240 nan 0.000 0.466 74 S N 1.814 117.504 115.700 -0.016 0.000 2.423 74 S HA -0.019 4.451 4.470 -0.000 0.000 0.231 74 S C 2.091 176.627 174.600 -0.107 0.000 1.014 74 S CA 1.182 59.355 58.200 -0.044 0.000 0.965 74 S CB -0.308 62.883 63.200 -0.014 0.000 0.785 74 S HN 0.874 nan 8.310 nan 0.000 0.495 75 S N -0.125 115.482 115.700 -0.154 0.000 2.593 75 S HA 0.289 4.759 4.470 -0.000 0.000 0.236 75 S C 0.419 174.787 174.600 -0.387 0.000 0.991 75 S CA -0.077 58.005 58.200 -0.196 0.000 0.963 75 S CB 0.068 63.208 63.200 -0.101 0.000 0.865 75 S HN 0.124 nan 8.310 nan 0.000 0.488 76 S N 1.146 116.436 115.700 -0.683 0.000 3.559 76 S HA -0.134 4.336 4.470 -0.000 0.000 0.369 76 S C 0.037 173.983 174.600 -1.090 0.000 0.987 76 S CA 1.070 58.370 58.200 -1.500 0.000 1.187 76 S CB -2.207 60.435 63.200 -0.930 0.000 0.914 76 S HN 0.785 nan 8.310 nan 0.000 0.480 77 T N 1.275 115.444 114.554 -0.642 0.000 2.863 77 T HA 0.743 5.092 4.350 -0.000 0.000 0.285 77 T C 0.082 174.686 174.700 -0.160 0.000 1.009 77 T CA 0.026 61.919 62.100 -0.344 0.000 0.989 77 T CB 1.932 70.590 68.868 -0.350 0.000 1.004 77 T HN 0.543 nan 8.240 nan 0.000 0.455 78 A N 2.457 125.223 122.820 -0.090 0.000 2.337 78 A HA 0.876 5.196 4.320 -0.000 0.000 0.331 78 A C -1.658 175.870 177.584 -0.093 0.000 1.137 78 A CA -0.646 51.469 52.037 0.129 0.000 0.807 78 A CB 0.769 19.995 19.000 0.376 0.000 1.250 78 A HN 0.807 nan 8.150 nan 0.000 0.468 79 Y N -0.193 120.284 120.300 0.294 0.000 2.524 79 Y HA 0.645 5.194 4.550 -0.000 0.000 0.347 79 Y C -0.125 175.614 175.900 -0.268 0.000 1.005 79 Y CA -0.585 57.551 58.100 0.060 0.000 1.025 79 Y CB 2.456 40.918 38.460 0.005 0.000 1.275 79 Y HN 0.711 nan 8.280 nan 0.000 0.460 80 M N 3.460 122.751 119.600 -0.514 0.000 2.197 80 M HA 0.396 4.876 4.480 -0.000 0.000 0.301 80 M C -1.480 174.572 176.300 -0.413 0.000 0.987 80 M CA -0.451 54.395 55.300 -0.757 0.000 0.921 80 M CB 1.683 33.327 32.600 -1.593 0.000 1.569 80 M HN 0.847 nan 8.290 nan 0.000 0.431 81 Q N 4.882 124.529 119.800 -0.254 0.000 2.226 81 Q HA 0.848 5.188 4.340 -0.000 0.000 0.256 81 Q C -2.003 173.891 176.000 -0.177 0.000 0.962 81 Q CA -0.663 55.032 55.803 -0.180 0.000 0.887 81 Q CB 1.669 30.337 28.738 -0.118 0.000 1.282 81 Q HN 0.880 nan 8.270 nan 0.000 0.449 82 L N 1.601 122.829 121.223 0.008 0.000 2.700 82 L HA 0.377 4.717 4.340 -0.000 0.000 0.255 82 L C -0.930 175.964 176.870 0.039 0.000 0.933 82 L CA -0.750 54.106 54.840 0.026 0.000 0.920 82 L CB 2.403 44.472 42.059 0.017 0.000 1.472 82 L HN 0.892 nan 8.230 nan 0.000 0.426 83 T N -4.023 110.566 114.554 0.057 0.000 2.916 83 T HA 0.343 4.693 4.350 -0.000 0.000 0.292 83 T C 0.954 175.700 174.700 0.077 0.000 1.064 83 T CA 0.088 62.223 62.100 0.058 0.000 1.011 83 T CB 1.786 70.685 68.868 0.051 0.000 1.152 83 T HN 0.757 nan 8.240 nan 0.000 0.510 84 T N -1.379 113.221 114.554 0.076 0.000 2.897 84 T HA -0.088 4.261 4.350 -0.000 0.000 0.271 84 T C 1.232 175.992 174.700 0.100 0.000 1.084 84 T CA 1.167 63.322 62.100 0.092 0.000 1.123 84 T CB -0.584 68.334 68.868 0.084 0.000 0.865 84 T HN 0.748 nan 8.240 nan 0.000 0.496 85 E N 0.972 121.228 120.200 0.092 0.000 2.482 85 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 85 E C 1.006 177.687 176.600 0.134 0.000 1.047 85 E CA 0.502 56.961 56.400 0.098 0.000 0.869 85 E CB -0.023 29.724 29.700 0.079 0.000 0.836 85 E HN 0.621 nan 8.360 nan 0.000 0.520 86 D N 0.652 121.145 120.400 0.156 0.000 2.340 86 D HA 0.024 4.663 4.640 -0.000 0.000 0.220 86 D C 0.009 176.469 176.300 0.265 0.000 1.039 86 D CA 0.228 54.368 54.000 0.234 0.000 0.866 86 D CB 0.336 41.258 40.800 0.202 0.000 0.913 86 D HN -0.119 nan 8.370 nan 0.000 0.523 87 S N 0.751 116.561 115.700 0.183 0.000 2.498 87 S HA 0.468 4.938 4.470 -0.000 0.000 0.281 87 S C 0.336 175.014 174.600 0.130 0.000 1.265 87 S CA -0.268 58.032 58.200 0.166 0.000 1.071 87 S CB 1.133 64.411 63.200 0.130 0.000 0.894 87 S HN 0.359 nan 8.310 nan 0.000 0.491 88 A N 3.411 126.301 122.820 0.117 0.000 2.361 88 A HA 0.560 4.880 4.320 -0.000 0.000 0.297 88 A C -1.509 175.992 177.584 -0.139 0.000 1.036 88 A CA -0.871 51.131 52.037 -0.059 0.000 0.589 88 A CB 0.425 19.306 19.000 -0.199 0.000 1.418 88 A HN 0.618 nan 8.150 nan 0.000 0.539 89 I N 0.610 121.021 120.570 -0.265 0.000 2.385 89 I HA 0.422 4.592 4.170 -0.000 0.000 0.294 89 I C -1.233 174.552 176.117 -0.554 0.000 0.988 89 I CA -0.258 60.855 61.300 -0.311 0.000 1.265 89 I CB 1.040 38.835 38.000 -0.342 0.000 1.388 89 I HN 0.564 nan 8.210 nan 0.000 0.480 90 Y N 5.408 125.614 120.300 -0.157 0.000 2.328 90 Y HA 0.460 5.010 4.550 -0.000 0.000 0.336 90 Y C -0.649 175.247 175.900 -0.006 0.000 0.960 90 Y CA -0.518 57.597 58.100 0.024 0.000 1.134 90 Y CB 1.187 39.747 38.460 0.166 0.000 1.166 90 Y HN 0.324 nan 8.280 nan 0.000 0.464 91 Y N 1.693 122.187 120.300 0.324 0.000 2.487 91 Y HA 0.608 5.158 4.550 -0.000 0.000 0.337 91 Y C 0.132 176.003 175.900 -0.049 0.000 1.076 91 Y CA -1.393 56.842 58.100 0.224 0.000 1.115 91 Y CB 1.418 40.121 38.460 0.405 0.000 1.235 91 Y HN 0.675 nan 8.280 nan 0.000 0.468 92 c N 0.522 119.005 118.600 -0.196 0.000 2.493 92 c HA 1.030 5.600 4.570 -0.000 0.000 0.326 92 c C -0.247 173.591 174.090 -0.421 0.000 1.200 92 c CA -0.894 54.964 56.329 -0.784 0.000 1.739 92 c CB 0.374 42.079 42.510 -1.342 0.000 2.300 92 c HN 1.029 nan 8.230 nan 0.000 0.500 93 A N 2.423 124.913 122.820 -0.549 0.000 2.549 93 A HA 0.863 5.183 4.320 -0.000 0.000 0.297 93 A C -0.802 176.426 177.584 -0.593 0.000 1.061 93 A CA -0.662 50.953 52.037 -0.702 0.000 0.690 93 A CB 1.252 19.452 19.000 -1.334 0.000 1.287 93 A HN 1.099 nan 8.150 nan 0.000 0.402 94 R N 1.070 121.265 120.500 -0.509 0.000 2.346 94 R HA 0.606 4.946 4.340 -0.000 0.000 0.311 94 R C -1.517 174.446 176.300 -0.562 0.000 0.983 94 R CA -0.293 55.517 56.100 -0.482 0.000 0.880 94 R CB 0.818 30.787 30.300 -0.552 0.000 1.100 94 R HN 0.832 nan 8.270 nan 0.000 0.453 95 Y N 3.254 123.128 120.300 -0.709 0.000 2.509 95 Y HA 0.581 5.131 4.550 -0.000 0.000 0.341 95 Y C -1.081 174.597 175.900 -0.370 0.000 1.038 95 Y CA -0.853 56.833 58.100 -0.690 0.000 1.089 95 Y CB 1.668 39.529 38.460 -0.998 0.000 1.241 95 Y HN 0.572 nan 8.280 nan 0.000 0.468 96 R N 3.977 123.839 120.500 -1.063 0.000 2.604 96 R HA 0.090 4.429 4.340 -0.000 0.000 0.270 96 R C -0.201 175.405 176.300 -1.156 0.000 1.052 96 R CA -0.658 54.987 56.100 -0.759 0.000 0.902 96 R CB 1.205 31.247 30.300 -0.429 0.000 1.233 96 R HN 0.946 nan 8.270 nan 0.000 0.455 97 Y N 1.169 121.050 120.300 -0.699 0.000 2.298 97 Y HA -0.212 4.338 4.550 -0.001 0.000 0.287 97 Y C 1.247 176.944 175.900 -0.337 0.000 1.164 97 Y CA 1.943 59.769 58.100 -0.457 0.000 1.229 97 Y CB -0.138 38.220 38.460 -0.170 0.000 0.977 97 Y HN 0.565 nan 8.280 nan 0.000 0.538 98 D N 0.135 119.733 120.400 -1.337 0.000 2.339 98 D HA -0.036 4.604 4.640 -0.000 0.000 0.217 98 D C 0.711 176.696 176.300 -0.525 0.000 1.050 98 D CA 0.793 54.222 54.000 -0.952 0.000 0.856 98 D CB 0.006 40.208 40.800 -0.996 0.000 0.922 98 D HN 0.850 nan 8.370 nan 0.000 0.518 99 E N -0.281 119.610 120.200 -0.514 0.000 3.688 99 E HA 0.100 4.449 4.350 -0.000 0.000 0.217 99 E C 0.116 176.544 176.600 -0.286 0.000 1.289 99 E CA -0.618 55.571 56.400 -0.352 0.000 1.408 99 E CB -0.823 28.693 29.700 -0.307 0.000 2.370 99 E HN -0.032 nan 8.360 nan 0.000 0.584 100 F N 2.544 122.498 119.950 0.007 0.000 2.509 100 F HA 0.028 4.555 4.527 -0.001 0.000 0.335 100 F C 1.375 177.163 175.800 -0.020 0.000 1.264 100 F CA 0.026 57.995 58.000 -0.052 0.000 1.151 100 F CB 0.242 39.249 39.000 0.012 0.000 1.614 100 F HN 0.376 nan 8.300 nan 0.000 0.675 101 A N 1.955 124.731 122.820 -0.074 0.000 1.975 101 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 101 A C 0.054 177.435 177.584 -0.338 0.000 1.170 101 A CA 0.726 52.612 52.037 -0.250 0.000 0.656 101 A CB -0.122 18.562 19.000 -0.526 0.000 0.821 101 A HN 0.471 nan 8.150 nan 0.000 0.449 102 Y N -2.213 118.061 120.300 -0.043 0.000 2.352 102 Y HA 0.507 5.057 4.550 -0.001 0.000 0.339 102 Y C -0.750 175.118 175.900 -0.054 0.000 0.992 102 Y CA -0.904 57.215 58.100 0.031 0.000 1.100 102 Y CB 1.024 39.470 38.460 -0.023 0.000 1.192 102 Y HN 0.284 nan 8.280 nan 0.000 0.458 103 W N 0.756 122.151 121.300 0.157 0.000 2.936 103 W HA 0.674 5.334 4.660 -0.001 0.000 0.338 103 W C 0.207 176.799 176.519 0.121 0.000 1.121 103 W CA -1.155 56.246 57.345 0.093 0.000 1.209 103 W CB 1.783 31.244 29.460 0.003 0.000 1.420 103 W HN 0.705 nan 8.180 nan 0.000 0.516 104 G N 1.235 110.246 108.800 0.353 0.000 2.562 104 G HA2 0.253 4.212 3.960 -0.000 0.000 0.275 104 G HA3 0.253 4.212 3.960 -0.000 0.000 0.275 104 G C 0.630 175.752 174.900 0.370 0.000 1.196 104 G CA -0.398 44.864 45.100 0.269 0.000 0.908 104 G HN 0.517 nan 8.290 nan 0.000 0.524 105 Q N -0.138 119.814 119.800 0.255 0.000 2.436 105 Q HA 0.205 4.545 4.340 -0.000 0.000 0.209 105 Q C 0.827 176.973 176.000 0.243 0.000 0.965 105 Q CA 1.012 56.960 55.803 0.242 0.000 0.910 105 Q CB -0.385 28.435 28.738 0.137 0.000 0.980 105 Q HN 1.825 nan 8.270 nan 0.000 0.491 106 G N 0.028 108.931 108.800 0.170 0.000 2.712 106 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.686 106 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.686 106 G C -0.967 173.892 174.900 -0.068 0.000 1.181 106 G CA -0.284 44.697 45.100 -0.199 0.000 0.762 106 G HN 0.197 nan 8.290 nan 0.000 0.641 107 T N 1.682 116.208 114.554 -0.047 0.000 2.840 107 T HA 0.515 4.864 4.350 -0.000 0.000 0.287 107 T C -0.148 174.584 174.700 0.055 0.000 0.991 107 T CA -0.454 61.675 62.100 0.048 0.000 0.964 107 T CB 1.576 70.527 68.868 0.138 0.000 0.954 107 T HN 1.005 nan 8.240 nan 0.000 0.438 108 L N 5.509 126.742 121.223 0.017 0.000 2.278 108 L HA 0.573 4.913 4.340 -0.000 0.000 0.287 108 L C -0.757 176.148 176.870 0.058 0.000 1.072 108 L CA -0.088 54.765 54.840 0.022 0.000 0.819 108 L CB 0.507 42.550 42.059 -0.026 0.000 1.176 108 L HN 0.419 nan 8.230 nan 0.000 0.435 109 V N 4.640 124.636 119.914 0.135 0.000 2.384 109 V HA 0.479 4.598 4.120 -0.000 0.000 0.287 109 V C 0.074 176.228 176.094 0.099 0.000 1.020 109 V CA -0.445 61.925 62.300 0.117 0.000 0.850 109 V CB 1.630 33.553 31.823 0.166 0.000 0.987 109 V HN 0.840 nan 8.190 nan 0.000 0.436 110 T N 4.662 119.241 114.554 0.042 0.000 2.779 110 T HA 0.518 4.868 4.350 -0.000 0.000 0.280 110 T C -0.322 174.422 174.700 0.073 0.000 0.987 110 T CA -0.386 61.740 62.100 0.044 0.000 0.966 110 T CB 1.550 70.385 68.868 -0.054 0.000 0.933 110 T HN 0.321 nan 8.240 nan 0.000 0.442 111 V N 3.263 123.241 119.914 0.107 0.000 2.311 111 V HA 0.728 4.848 4.120 -0.000 0.000 0.275 111 V C 0.086 176.263 176.094 0.138 0.000 1.022 111 V CA -0.440 61.922 62.300 0.104 0.000 0.830 111 V CB 0.922 32.800 31.823 0.092 0.000 1.012 111 V HN 0.926 nan 8.190 nan 0.000 0.452 112 S N 3.227 119.020 115.700 0.155 0.000 2.550 112 S HA 0.704 5.174 4.470 -0.000 0.000 0.270 112 S C 0.675 175.361 174.600 0.143 0.000 1.145 112 S CA 0.271 58.583 58.200 0.187 0.000 0.852 112 S CB 2.139 65.557 63.200 0.363 0.000 1.119 112 S HN 0.865 nan 8.310 nan 0.000 0.465 113 A N 2.101 124.979 122.820 0.097 0.000 2.072 113 A HA 0.626 4.945 4.320 -0.000 0.000 0.216 113 A C 1.177 178.799 177.584 0.063 0.000 1.156 113 A CA 0.905 52.980 52.037 0.064 0.000 0.701 113 A CB -0.818 18.202 19.000 0.033 0.000 0.816 113 A HN 1.315 nan 8.150 nan 0.000 0.458 114 A N 0.322 123.180 122.820 0.064 0.000 2.386 114 A HA 0.477 4.797 4.320 -0.000 0.000 0.248 114 A C 0.316 177.986 177.584 0.144 0.000 1.082 114 A CA -0.209 51.842 52.037 0.023 0.000 0.789 114 A CB 0.171 19.050 19.000 -0.201 0.000 1.025 114 A HN 0.466 nan 8.150 nan 0.000 0.490 115 K N 0.228 120.694 120.400 0.110 0.000 2.090 115 K HA 0.426 4.746 4.320 -0.000 0.000 0.250 115 K C 0.333 177.091 176.600 0.263 0.000 1.004 115 K CA -0.102 56.281 56.287 0.159 0.000 0.919 115 K CB 0.770 33.328 32.500 0.097 0.000 1.045 115 K HN 0.807 nan 8.250 nan 0.000 0.471 116 T N -0.913 113.795 114.554 0.256 0.000 2.901 116 T HA 0.132 4.482 4.350 -0.000 0.000 0.301 116 T C -0.083 174.782 174.700 0.275 0.000 1.012 116 T CA -0.534 61.760 62.100 0.323 0.000 1.135 116 T CB 0.523 69.532 68.868 0.235 0.000 0.936 116 T HN 0.350 nan 8.240 nan 0.000 0.539 117 T N 6.259 121.012 114.554 0.330 0.000 2.815 117 T HA 0.464 4.814 4.350 -0.000 0.000 0.289 117 T C -2.507 172.305 174.700 0.186 0.000 1.000 117 T CA -1.156 61.071 62.100 0.212 0.000 0.958 117 T CB 1.517 70.484 68.868 0.165 0.000 0.944 117 T HN 0.569 nan 8.240 nan 0.000 0.442 118 P HA 0.250 nan 4.420 nan 0.000 0.272 118 P C -2.706 174.578 177.300 -0.027 0.000 1.223 118 P CA -1.501 61.626 63.100 0.046 0.000 0.784 118 P CB -0.026 31.720 31.700 0.076 0.000 0.923 119 P HA 0.142 nan 4.420 nan 0.000 0.279 119 P C -0.607 176.624 177.300 -0.115 0.000 1.252 119 P CA -0.269 62.792 63.100 -0.065 0.000 0.811 119 P CB 0.677 32.274 31.700 -0.172 0.000 1.035 120 S N 0.569 116.175 115.700 -0.157 0.000 2.457 120 S HA 0.342 4.812 4.470 -0.000 0.000 0.289 120 S C 0.057 174.291 174.600 -0.610 0.000 1.163 120 S CA -0.599 57.386 58.200 -0.358 0.000 1.078 120 S CB 0.589 63.583 63.200 -0.344 0.000 0.987 120 S HN 0.196 nan 8.310 nan 0.000 0.482 121 V N 4.718 124.294 119.914 -0.563 0.000 2.370 121 V HA 0.410 4.530 4.120 -0.000 0.000 0.283 121 V C -1.096 174.716 176.094 -0.470 0.000 1.023 121 V CA -0.595 61.438 62.300 -0.445 0.000 0.857 121 V CB 0.302 31.986 31.823 -0.232 0.000 0.985 121 V HN 0.838 nan 8.190 nan 0.000 0.443 122 Y N 6.013 126.320 120.300 0.012 0.000 2.376 122 Y HA 0.497 5.047 4.550 -0.000 0.000 0.340 122 Y C -2.181 173.738 175.900 0.031 0.000 0.965 122 Y CA -2.827 55.287 58.100 0.024 0.000 1.078 122 Y CB 2.455 40.934 38.460 0.031 0.000 1.193 122 Y HN 0.435 nan 8.280 nan 0.000 0.452 123 P HA 0.184 nan 4.420 nan 0.000 0.280 123 P C -1.010 176.378 177.300 0.146 0.000 1.244 123 P CA -0.103 63.087 63.100 0.149 0.000 0.784 123 P CB 1.506 33.288 31.700 0.137 0.000 0.913 124 L N 2.732 124.034 121.223 0.132 0.000 2.295 124 L HA 0.617 4.957 4.340 -0.000 0.000 0.281 124 L C 0.461 177.353 176.870 0.037 0.000 1.018 124 L CA -0.673 54.220 54.840 0.089 0.000 0.841 124 L CB 1.372 43.485 42.059 0.089 0.000 1.218 124 L HN 0.375 nan 8.230 nan 0.000 0.424 125 A N 5.408 128.258 122.820 0.049 0.000 2.337 125 A HA 0.941 5.261 4.320 -0.000 0.000 0.331 125 A C -2.447 175.168 177.584 0.053 0.000 1.137 125 A CA -1.401 50.657 52.037 0.035 0.000 0.807 125 A CB 0.929 20.045 19.000 0.194 0.000 1.250 125 A HN 0.437 nan 8.150 nan 0.000 0.468 126 P HA 0.351 nan 4.420 nan 0.000 0.277 126 P C 0.308 177.679 177.300 0.119 0.000 1.240 126 P CA 0.082 63.226 63.100 0.073 0.000 0.798 126 P CB 0.990 32.734 31.700 0.073 0.000 0.979 127 G N 0.367 109.215 108.800 0.080 0.000 2.580 127 G HA2 0.169 4.129 3.960 -0.000 0.000 0.278 127 G HA3 0.169 4.129 3.960 -0.000 0.000 0.278 127 G C -0.085 174.860 174.900 0.075 0.000 1.212 127 G CA -0.560 44.584 45.100 0.074 0.000 0.939 127 G HN 0.447 nan 8.290 nan 0.000 0.513 128 S N 0.159 115.895 115.700 0.059 0.000 3.716 128 S HA 0.381 4.850 4.470 -0.000 0.000 0.254 128 S C 1.010 175.634 174.600 0.039 0.000 1.209 128 S CA 0.486 58.715 58.200 0.048 0.000 1.026 128 S CB -0.161 63.059 63.200 0.033 0.000 1.625 128 S HN 1.133 nan 8.310 nan 0.000 0.500 129 A N 0.951 123.799 122.820 0.046 0.000 2.031 129 A HA 0.548 4.868 4.320 -0.000 0.000 0.159 129 A C 0.921 178.527 177.584 0.038 0.000 2.021 129 A CA 0.466 52.524 52.037 0.035 0.000 1.557 129 A CB -0.728 18.289 19.000 0.028 0.000 1.617 129 A HN 0.648 nan 8.150 nan 0.000 0.297 130 A N -1.310 121.539 122.820 0.048 0.000 3.763 130 A HA 0.552 4.872 4.320 -0.000 0.000 0.173 130 A C 1.373 178.992 177.584 0.058 0.000 1.783 130 A CA 1.356 53.420 52.037 0.045 0.000 1.617 130 A CB -0.575 18.449 19.000 0.040 0.000 1.579 130 A HN 0.832 nan 8.150 nan 0.000 0.614 131 Q N -1.840 118.000 119.800 0.067 0.000 1.984 131 Q HA -0.274 4.066 4.340 -0.000 0.000 0.269 131 Q C 0.359 176.396 176.000 0.062 0.000 2.610 131 Q CA 2.707 58.561 55.803 0.085 0.000 0.582 131 Q CB -2.235 26.591 28.738 0.146 0.000 1.004 131 Q HN 0.940 nan 8.270 nan 0.000 0.603 132 T N 2.628 117.217 114.554 0.058 0.000 2.465 132 T HA -0.131 4.219 4.350 -0.000 0.000 0.477 132 T C 0.257 174.977 174.700 0.034 0.000 0.908 132 T CA 1.400 63.525 62.100 0.041 0.000 3.930 132 T CB -1.311 67.576 68.868 0.031 0.000 0.568 132 T HN 0.501 nan 8.240 nan 0.000 0.200 133 N N -0.890 117.832 118.700 0.036 0.000 3.405 133 N HA 0.113 4.853 4.740 -0.000 0.000 0.292 133 N C 0.842 176.370 175.510 0.030 0.000 1.456 133 N CA -0.074 52.992 53.050 0.028 0.000 0.861 133 N CB 0.575 39.077 38.487 0.025 0.000 1.643 133 N HN 0.122 nan 8.380 nan 0.000 0.474 134 S N -0.518 115.196 115.700 0.023 0.000 2.446 134 S HA 0.252 4.722 4.470 -0.000 0.000 0.225 134 S C 0.439 175.054 174.600 0.024 0.000 1.016 134 S CA 0.586 58.799 58.200 0.022 0.000 0.943 134 S CB 0.003 63.212 63.200 0.015 0.000 0.786 134 S HN 0.397 nan 8.310 nan 0.000 0.508 135 M N 1.601 121.213 119.600 0.020 0.000 2.508 135 M HA 0.546 5.026 4.480 -0.000 0.000 0.327 135 M C -0.886 175.424 176.300 0.016 0.000 1.160 135 M CA -0.717 54.590 55.300 0.011 0.000 0.980 135 M CB 1.354 33.953 32.600 -0.002 0.000 1.693 135 M HN -0.047 nan 8.290 nan 0.000 0.452 136 V N 2.181 122.097 119.914 0.003 0.000 2.638 136 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 136 V C -0.862 175.166 176.094 -0.109 0.000 1.052 136 V CA -0.162 62.132 62.300 -0.011 0.000 0.885 136 V CB 2.270 34.145 31.823 0.086 0.000 0.999 136 V HN 0.936 nan 8.190 nan 0.000 0.424 137 T N 8.296 122.776 114.554 -0.124 0.000 2.767 137 T HA 0.637 4.987 4.350 -0.000 0.000 0.284 137 T C -0.662 173.885 174.700 -0.254 0.000 0.973 137 T CA -0.288 61.709 62.100 -0.172 0.000 0.996 137 T CB 0.908 69.724 68.868 -0.086 0.000 0.927 137 T HN 0.392 nan 8.240 nan 0.000 0.456 138 L N 2.294 123.304 121.223 -0.355 0.000 2.304 138 L HA 0.955 5.294 4.340 -0.000 0.000 0.268 138 L C 0.752 177.523 176.870 -0.166 0.000 1.010 138 L CA -0.567 54.057 54.840 -0.361 0.000 0.813 138 L CB 1.397 43.129 42.059 -0.545 0.000 1.315 138 L HN 0.833 nan 8.230 nan 0.000 0.445 139 G N -1.034 107.804 108.800 0.063 0.000 2.687 139 G HA2 0.595 4.555 3.960 -0.000 0.000 0.291 139 G HA3 0.595 4.555 3.960 -0.000 0.000 0.291 139 G C -2.093 173.045 174.900 0.397 0.000 1.420 139 G CA -0.313 44.955 45.100 0.279 0.000 0.796 139 G HN 0.594 nan 8.290 nan 0.000 0.485 140 c N -0.303 118.504 118.600 0.345 0.000 2.701 140 c HA 0.645 5.214 4.570 -0.000 0.000 0.336 140 c C -0.839 173.337 174.090 0.144 0.000 1.123 140 c CA -0.613 55.816 56.329 0.166 0.000 1.326 140 c CB 0.817 43.298 42.510 -0.048 0.000 1.833 140 c HN 0.796 nan 8.230 nan 0.000 0.473 141 L N 4.974 126.280 121.223 0.137 0.000 2.282 141 L HA 0.764 5.104 4.340 -0.000 0.000 0.288 141 L C -0.647 176.265 176.870 0.070 0.000 1.033 141 L CA 0.111 55.041 54.840 0.150 0.000 0.807 141 L CB 1.454 43.656 42.059 0.239 0.000 1.209 141 L HN 0.481 nan 8.230 nan 0.000 0.423 142 V N 5.718 125.679 119.914 0.079 0.000 2.284 142 V HA 0.418 4.537 4.120 -0.000 0.000 0.274 142 V C -0.020 176.180 176.094 0.176 0.000 1.023 142 V CA -0.675 61.647 62.300 0.036 0.000 0.808 142 V CB 0.753 32.571 31.823 -0.009 0.000 1.035 142 V HN 0.746 nan 8.190 nan 0.000 0.445 143 K N 3.044 123.507 120.400 0.106 0.000 2.164 143 K HA 0.635 4.955 4.320 -0.000 0.000 0.258 143 K C 0.762 177.448 176.600 0.144 0.000 0.951 143 K CA 0.130 56.509 56.287 0.153 0.000 0.844 143 K CB 1.521 34.131 32.500 0.183 0.000 1.099 143 K HN 0.881 nan 8.250 nan 0.000 0.435 144 G N 3.824 112.684 108.800 0.100 0.000 2.370 144 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.293 144 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.293 144 G C -0.812 174.141 174.900 0.087 0.000 0.992 144 G CA 1.024 46.150 45.100 0.042 0.000 1.247 144 G HN 0.637 nan 8.290 nan 0.000 0.505 145 Y N -1.415 118.919 120.300 0.058 0.000 2.598 145 Y HA 0.890 5.439 4.550 -0.000 0.000 0.340 145 Y C -0.546 175.520 175.900 0.276 0.000 1.038 145 Y CA -3.046 55.055 58.100 0.003 0.000 1.100 145 Y CB 1.642 39.922 38.460 -0.301 0.000 1.281 145 Y HN 0.554 nan 8.280 nan 0.000 0.488 146 F N 3.150 123.266 119.950 0.277 0.000 2.669 146 F HA 0.613 5.140 4.527 -0.000 0.000 0.315 146 F C -3.125 172.949 175.800 0.456 0.000 1.109 146 F CA -1.816 56.396 58.000 0.354 0.000 1.028 146 F CB 2.292 41.394 39.000 0.170 0.000 1.287 146 F HN 0.466 nan 8.300 nan 0.000 0.452 147 P HA 0.279 nan 4.420 nan 0.000 0.325 147 P C -1.015 176.327 177.300 0.070 0.000 1.298 147 P CA -0.292 62.404 63.100 -0.672 0.000 0.771 147 P CB 1.356 32.417 31.700 -1.065 0.000 1.389 148 E N 0.198 120.323 120.200 -0.125 0.000 2.392 148 E HA 0.212 4.562 4.350 -0.000 0.000 0.259 148 E C -1.795 174.778 176.600 -0.043 0.000 1.108 148 E CA -0.848 55.514 56.400 -0.063 0.000 0.916 148 E CB -0.009 29.495 29.700 -0.326 0.000 0.989 148 E HN 0.427 nan 8.360 nan 0.000 0.432 149 P HA 0.356 nan 4.420 nan 0.000 0.310 149 P C -1.049 176.249 177.300 -0.005 0.000 1.292 149 P CA -0.565 62.538 63.100 0.004 0.000 0.861 149 P CB 1.434 33.112 31.700 -0.038 0.000 1.337 150 V N -4.735 115.116 119.914 -0.105 0.000 2.962 150 V HA 0.780 4.899 4.120 -0.000 0.000 0.313 150 V C -0.596 175.427 176.094 -0.119 0.000 1.099 150 V CA -0.533 61.655 62.300 -0.186 0.000 0.971 150 V CB 1.440 32.977 31.823 -0.477 0.000 1.028 150 V HN 0.480 nan 8.190 nan 0.000 0.430 151 T N 2.322 116.810 114.554 -0.109 0.000 2.829 151 T HA 0.742 5.092 4.350 -0.000 0.000 0.280 151 T C -0.732 173.902 174.700 -0.110 0.000 0.999 151 T CA -0.381 61.670 62.100 -0.082 0.000 0.983 151 T CB 1.605 70.434 68.868 -0.065 0.000 0.968 151 T HN 0.803 nan 8.240 nan 0.000 0.446 152 V N 3.637 123.492 119.914 -0.097 0.000 2.531 152 V HA 0.713 4.832 4.120 -0.000 0.000 0.301 152 V C 0.252 176.261 176.094 -0.142 0.000 1.034 152 V CA -0.865 61.339 62.300 -0.160 0.000 0.865 152 V CB 1.741 33.475 31.823 -0.147 0.000 0.995 152 V HN 1.108 nan 8.190 nan 0.000 0.424 153 T N 0.142 114.565 114.554 -0.219 0.000 2.907 153 T HA 0.774 5.124 4.350 -0.000 0.000 0.290 153 T C -1.471 173.062 174.700 -0.278 0.000 1.066 153 T CA -0.728 61.303 62.100 -0.113 0.000 1.012 153 T CB 2.064 70.908 68.868 -0.040 0.000 1.184 153 T HN 0.439 nan 8.240 nan 0.000 0.522 154 W N 0.679 121.971 121.300 -0.014 0.000 2.656 154 W HA 0.545 5.205 4.660 -0.000 0.000 0.327 154 W C -0.127 176.390 176.519 -0.003 0.000 1.041 154 W CA -0.457 56.883 57.345 -0.010 0.000 1.229 154 W CB 1.013 30.463 29.460 -0.017 0.000 1.397 154 W HN 0.816 nan 8.180 nan 0.000 0.479 155 N N 1.831 120.652 118.700 0.201 0.000 2.714 155 N HA -0.238 4.502 4.740 -0.000 0.000 0.252 155 N C 0.151 175.708 175.510 0.078 0.000 1.014 155 N CA 1.648 54.775 53.050 0.129 0.000 0.735 155 N CB -1.679 36.894 38.487 0.143 0.000 0.924 155 N HN 0.526 nan 8.380 nan 0.000 0.540 156 S N -2.688 113.037 115.700 0.042 0.000 3.581 156 S HA -0.140 4.330 4.470 -0.000 0.000 0.354 156 S C 1.385 176.005 174.600 0.034 0.000 1.059 156 S CA 1.801 60.013 58.200 0.021 0.000 1.060 156 S CB -1.573 61.636 63.200 0.017 0.000 0.908 156 S HN 1.638 nan 8.310 nan 0.000 0.475 157 G N -0.837 107.998 108.800 0.057 0.000 2.199 157 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.254 157 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.254 157 G C 0.878 175.812 174.900 0.058 0.000 0.982 157 G CA 0.717 45.851 45.100 0.057 0.000 0.632 157 G HN 0.843 nan 8.290 nan 0.000 0.529 158 S N -0.297 115.441 115.700 0.065 0.000 2.383 158 S HA 0.134 4.604 4.470 -0.000 0.000 0.227 158 S C 1.135 175.768 174.600 0.055 0.000 1.026 158 S CA 0.821 59.054 58.200 0.054 0.000 0.981 158 S CB -0.054 63.181 63.200 0.057 0.000 0.818 158 S HN 0.499 nan 8.310 nan 0.000 0.472 159 L N 1.866 123.140 121.223 0.084 0.000 2.287 159 L HA 0.342 4.682 4.340 -0.000 0.000 0.280 159 L C 0.503 177.403 176.870 0.050 0.000 1.055 159 L CA -0.355 54.517 54.840 0.054 0.000 0.863 159 L CB 1.160 43.251 42.059 0.054 0.000 1.245 159 L HN 0.089 nan 8.230 nan 0.000 0.432 160 S N -0.098 115.609 115.700 0.012 0.000 2.468 160 S HA -0.013 4.457 4.470 -0.000 0.000 0.226 160 S C 0.941 175.510 174.600 -0.051 0.000 1.051 160 S CA -0.018 58.182 58.200 0.001 0.000 0.943 160 S CB 0.420 63.619 63.200 -0.001 0.000 0.810 160 S HN 0.589 nan 8.310 nan 0.000 0.509 161 S N 0.387 116.048 115.700 -0.065 0.000 2.565 161 S HA 0.461 4.930 4.470 -0.000 0.000 0.276 161 S C 1.157 175.668 174.600 -0.148 0.000 1.326 161 S CA 0.476 58.617 58.200 -0.097 0.000 1.045 161 S CB 0.453 63.611 63.200 -0.071 0.000 0.918 161 S HN 0.816 nan 8.310 nan 0.000 0.505 162 G N 2.403 111.088 108.800 -0.190 0.000 2.143 162 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.249 162 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.249 162 G C -0.025 174.685 174.900 -0.317 0.000 0.981 162 G CA 0.147 45.108 45.100 -0.232 0.000 0.665 162 G HN 1.003 nan 8.290 nan 0.000 0.528 163 V N 0.503 120.221 119.914 -0.326 0.000 2.465 163 V HA 0.598 4.718 4.120 -0.000 0.000 0.279 163 V C 0.167 176.052 176.094 -0.347 0.000 1.045 163 V CA -0.422 61.716 62.300 -0.271 0.000 0.938 163 V CB 1.355 33.120 31.823 -0.098 0.000 0.986 163 V HN 0.399 nan 8.190 nan 0.000 0.467 164 H N 1.449 120.466 119.070 -0.088 0.000 2.906 164 H HA 0.456 5.011 4.556 -0.000 0.000 0.324 164 H C -0.391 174.771 175.328 -0.277 0.000 0.973 164 H CA -0.339 55.554 56.048 -0.257 0.000 1.321 164 H CB 1.498 31.064 29.762 -0.326 0.000 1.535 164 H HN 0.638 nan 8.280 nan 0.000 0.518 165 T N 4.571 119.032 114.554 -0.155 0.000 2.758 165 T HA 0.280 4.630 4.350 -0.000 0.000 0.285 165 T C -0.238 174.339 174.700 -0.205 0.000 0.981 165 T CA -0.573 61.511 62.100 -0.028 0.000 0.965 165 T CB 0.162 69.063 68.868 0.056 0.000 0.927 165 T HN 0.229 nan 8.240 nan 0.000 0.448 166 F N 3.433 123.454 119.950 0.118 0.000 2.375 166 F HA 0.413 4.940 4.527 -0.000 0.000 0.333 166 F C -1.786 174.066 175.800 0.087 0.000 1.104 166 F CA -2.617 55.438 58.000 0.091 0.000 1.149 166 F CB 0.147 39.194 39.000 0.078 0.000 1.190 166 F HN 0.315 nan 8.300 nan 0.000 0.533 167 P HA 0.117 nan 4.420 nan 0.000 0.268 167 P C -0.811 176.600 177.300 0.185 0.000 1.204 167 P CA -0.188 63.004 63.100 0.154 0.000 0.768 167 P CB 0.490 32.265 31.700 0.125 0.000 0.842 168 A N 3.180 126.098 122.820 0.162 0.000 2.483 168 A HA 0.317 4.637 4.320 -0.000 0.000 0.238 168 A C -0.137 177.578 177.584 0.219 0.000 1.070 168 A CA 0.085 52.241 52.037 0.198 0.000 0.770 168 A CB -0.003 19.084 19.000 0.146 0.000 1.008 168 A HN 0.389 nan 8.150 nan 0.000 0.497 169 V N 3.155 123.209 119.914 0.233 0.000 2.487 169 V HA 0.324 4.444 4.120 -0.000 0.000 0.298 169 V C -0.268 175.925 176.094 0.165 0.000 1.028 169 V CA -0.592 61.820 62.300 0.187 0.000 0.860 169 V CB 1.384 33.271 31.823 0.106 0.000 0.991 169 V HN 0.836 nan 8.190 nan 0.000 0.427 170 L N 5.531 126.810 121.223 0.092 0.000 2.319 170 L HA 0.459 4.798 4.340 -0.000 0.000 0.280 170 L C 0.047 176.823 176.870 -0.158 0.000 1.099 170 L CA 0.398 55.098 54.840 -0.232 0.000 0.828 170 L CB 1.088 42.993 42.059 -0.257 0.000 1.150 170 L HN 0.816 nan 8.230 nan 0.000 0.442 171 Q N 3.432 123.111 119.800 -0.202 0.000 2.523 171 Q HA 0.616 4.955 4.340 -0.000 0.000 0.251 171 Q C 0.522 176.430 176.000 -0.153 0.000 1.033 171 Q CA -0.098 55.629 55.803 -0.126 0.000 0.746 171 Q CB 1.310 29.999 28.738 -0.082 0.000 1.189 171 Q HN 0.785 nan 8.270 nan 0.000 0.508 172 S N 1.574 117.191 115.700 -0.138 0.000 3.686 172 S HA -0.277 4.193 4.470 -0.000 0.000 0.247 172 S C 0.808 175.294 174.600 -0.190 0.000 1.674 172 S CA 2.039 60.159 58.200 -0.134 0.000 3.746 172 S CB -1.213 61.920 63.200 -0.111 0.000 0.692 172 S HN 0.922 nan 8.310 nan 0.000 0.466 173 D N 0.818 121.073 120.400 -0.242 0.000 2.523 173 D HA 0.430 5.070 4.640 -0.000 0.000 0.269 173 D C -0.127 175.941 176.300 -0.387 0.000 1.374 173 D CA -0.068 53.729 54.000 -0.339 0.000 0.820 173 D CB -0.287 40.319 40.800 -0.322 0.000 1.211 173 D HN 0.531 nan 8.370 nan 0.000 0.502 174 L N 0.347 121.374 121.223 -0.327 0.000 2.371 174 L HA 0.534 4.874 4.340 -0.000 0.000 0.262 174 L C -1.158 175.467 176.870 -0.407 0.000 1.006 174 L CA -1.236 53.443 54.840 -0.269 0.000 0.818 174 L CB 1.955 43.931 42.059 -0.138 0.000 1.354 174 L HN -0.194 nan 8.230 nan 0.000 0.415 175 Y N -0.189 119.910 120.300 -0.335 0.000 2.419 175 Y HA 0.612 5.162 4.550 -0.000 0.000 0.328 175 Y C 0.219 175.832 175.900 -0.479 0.000 1.162 175 Y CA -0.480 57.331 58.100 -0.482 0.000 1.174 175 Y CB 2.250 40.209 38.460 -0.835 0.000 1.228 175 Y HN 0.366 nan 8.280 nan 0.000 0.473 176 T N 4.056 118.620 114.554 0.016 0.000 2.916 176 T HA 0.638 4.987 4.350 -0.000 0.000 0.298 176 T C -1.519 173.318 174.700 0.228 0.000 1.031 176 T CA -0.703 61.480 62.100 0.138 0.000 0.993 176 T CB 1.291 70.216 68.868 0.095 0.000 1.045 176 T HN 0.613 nan 8.240 nan 0.000 0.454 177 L N 1.836 123.234 121.223 0.291 0.000 2.409 177 L HA 0.931 5.271 4.340 -0.000 0.000 0.255 177 L C -1.173 175.829 176.870 0.219 0.000 1.027 177 L CA -0.556 54.441 54.840 0.263 0.000 0.834 177 L CB 2.178 44.417 42.059 0.300 0.000 1.426 177 L HN 0.814 nan 8.230 nan 0.000 0.411 178 S N 0.902 116.756 115.700 0.257 0.000 2.618 178 S HA 0.806 5.275 4.470 -0.000 0.000 0.277 178 S C -0.979 173.880 174.600 0.432 0.000 1.138 178 S CA -0.668 57.689 58.200 0.262 0.000 0.844 178 S CB 1.718 65.007 63.200 0.148 0.000 1.127 178 S HN 0.778 nan 8.310 nan 0.000 0.474 179 S N 0.496 116.447 115.700 0.419 0.000 2.540 179 S HA 0.817 5.287 4.470 -0.000 0.000 0.275 179 S C -1.029 173.909 174.600 0.565 0.000 1.123 179 S CA -0.383 58.128 58.200 0.519 0.000 0.907 179 S CB 1.362 64.840 63.200 0.463 0.000 1.081 179 S HN 1.458 nan 8.310 nan 0.000 0.476 180 S N 2.127 118.097 115.700 0.450 0.000 2.568 180 S HA 0.867 5.337 4.470 -0.000 0.000 0.293 180 S C -1.134 173.365 174.600 -0.169 0.000 1.089 180 S CA -0.747 57.563 58.200 0.183 0.000 0.945 180 S CB 1.595 64.948 63.200 0.254 0.000 1.077 180 S HN 0.983 nan 8.310 nan 0.000 0.485 181 V N 1.603 121.196 119.914 -0.535 0.000 2.760 181 V HA 0.698 4.817 4.120 -0.000 0.000 0.309 181 V C -1.096 174.730 176.094 -0.447 0.000 1.077 181 V CA -0.149 61.721 62.300 -0.717 0.000 0.910 181 V CB 2.331 33.258 31.823 -1.493 0.000 1.008 181 V HN 1.138 nan 8.190 nan 0.000 0.424 182 T N 6.171 120.551 114.554 -0.290 0.000 2.770 182 T HA 0.653 5.003 4.350 -0.000 0.000 0.283 182 T C -0.459 174.143 174.700 -0.164 0.000 0.988 182 T CA -0.303 61.687 62.100 -0.184 0.000 0.957 182 T CB 1.224 70.036 68.868 -0.094 0.000 0.930 182 T HN 0.990 nan 8.240 nan 0.000 0.443 183 V N 1.609 121.443 119.914 -0.134 0.000 2.960 183 V HA 0.852 4.972 4.120 -0.000 0.000 0.315 183 V C -2.815 173.270 176.094 -0.015 0.000 1.087 183 V CA -3.233 59.023 62.300 -0.074 0.000 0.982 183 V CB 1.936 33.722 31.823 -0.061 0.000 1.039 183 V HN 0.525 nan 8.190 nan 0.000 0.437 184 P HA 0.171 nan 4.420 nan 0.000 0.275 184 P C 0.885 178.221 177.300 0.061 0.000 1.228 184 P CA 0.260 63.375 63.100 0.025 0.000 0.786 184 P CB 1.477 33.188 31.700 0.019 0.000 0.927 185 S N 0.771 116.513 115.700 0.069 0.000 2.462 185 S HA -0.181 4.289 4.470 -0.000 0.000 0.243 185 S C 2.070 176.719 174.600 0.081 0.000 1.003 185 S CA 1.396 59.656 58.200 0.100 0.000 0.970 185 S CB -1.116 62.130 63.200 0.076 0.000 0.762 185 S HN 0.549 nan 8.310 nan 0.000 0.510 186 S N 1.606 117.340 115.700 0.057 0.000 2.368 186 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 186 S C 1.892 176.526 174.600 0.056 0.000 1.030 186 S CA 1.917 60.142 58.200 0.042 0.000 0.999 186 S CB -1.049 62.170 63.200 0.031 0.000 0.844 186 S HN 0.752 nan 8.310 nan 0.000 0.459 187 T N -0.610 113.993 114.554 0.083 0.000 2.732 187 T HA -0.003 4.347 4.350 -0.000 0.000 0.261 187 T C 0.177 174.990 174.700 0.189 0.000 1.040 187 T CA 0.963 63.131 62.100 0.114 0.000 1.145 187 T CB -0.159 68.772 68.868 0.106 0.000 0.866 187 T HN 0.627 nan 8.240 nan 0.000 0.427 188 W N 1.994 123.294 121.300 0.001 0.000 2.666 188 W HA 0.447 5.106 4.660 -0.000 0.000 0.334 188 W C -2.503 174.020 176.519 0.008 0.000 1.051 188 W CA -2.374 54.976 57.345 0.009 0.000 1.224 188 W CB 1.612 31.076 29.460 0.008 0.000 1.405 188 W HN -0.073 nan 8.180 nan 0.000 0.513 189 P HA -0.068 nan 4.420 nan 0.000 0.249 189 P C 1.455 178.496 177.300 -0.432 0.000 1.229 189 P CA 1.143 63.595 63.100 -1.081 0.000 0.788 189 P CB 0.240 31.206 31.700 -1.222 0.000 1.072 190 S N -0.980 114.605 115.700 -0.192 0.000 2.359 190 S HA -0.143 4.326 4.470 -0.000 0.000 0.223 190 S C 1.030 175.600 174.600 -0.049 0.000 1.039 190 S CA 1.050 59.192 58.200 -0.097 0.000 1.042 190 S CB -0.752 62.425 63.200 -0.040 0.000 0.915 190 S HN 0.073 nan 8.310 nan 0.000 0.439 191 E N 1.145 121.353 120.200 0.014 0.000 2.254 191 E HA 0.479 4.828 4.350 -0.000 0.000 0.261 191 E C -0.629 176.054 176.600 0.137 0.000 1.051 191 E CA -0.542 55.898 56.400 0.066 0.000 0.902 191 E CB 0.482 30.231 29.700 0.081 0.000 1.168 191 E HN 0.186 nan 8.360 nan 0.000 0.423 192 T N 0.679 115.315 114.554 0.137 0.000 2.832 192 T HA 0.343 4.693 4.350 -0.000 0.000 0.296 192 T C -0.245 174.591 174.700 0.228 0.000 0.968 192 T CA -0.355 61.855 62.100 0.185 0.000 1.107 192 T CB 0.420 69.362 68.868 0.124 0.000 0.916 192 T HN 0.068 nan 8.240 nan 0.000 0.517 193 V N 4.471 124.565 119.914 0.300 0.000 2.409 193 V HA 0.435 4.555 4.120 -0.000 0.000 0.290 193 V C 0.029 176.295 176.094 0.286 0.000 1.017 193 V CA -0.698 61.769 62.300 0.279 0.000 0.841 193 V CB 1.861 33.810 31.823 0.210 0.000 1.003 193 V HN 0.968 nan 8.190 nan 0.000 0.426 194 T N 3.823 118.525 114.554 0.248 0.000 2.824 194 T HA 0.405 4.755 4.350 -0.000 0.000 0.282 194 T C -0.201 174.494 174.700 -0.008 0.000 0.993 194 T CA -0.410 61.766 62.100 0.127 0.000 0.967 194 T CB 1.285 70.193 68.868 0.066 0.000 0.960 194 T HN 0.920 nan 8.240 nan 0.000 0.441 195 c N 3.199 121.622 118.600 -0.294 0.000 2.350 195 c HA 0.722 5.292 4.570 -0.000 0.000 0.348 195 c C -0.126 173.700 174.090 -0.440 0.000 1.260 195 c CA -1.094 54.757 56.329 -0.796 0.000 1.966 195 c CB -0.897 40.700 42.510 -1.521 0.000 2.380 195 c HN 0.913 nan 8.230 nan 0.000 0.535 196 N N 2.054 120.513 118.700 -0.403 0.000 2.424 196 N HA 0.613 5.353 4.740 -0.000 0.000 0.271 196 N C -1.185 174.180 175.510 -0.242 0.000 0.985 196 N CA -0.559 52.347 53.050 -0.240 0.000 0.921 196 N CB 1.882 40.275 38.487 -0.156 0.000 1.149 196 N HN 0.639 nan 8.380 nan 0.000 0.492 197 V N 1.054 120.850 119.914 -0.196 0.000 2.487 197 V HA 0.792 4.912 4.120 -0.000 0.000 0.298 197 V C -0.318 175.698 176.094 -0.131 0.000 1.028 197 V CA -0.853 61.337 62.300 -0.183 0.000 0.860 197 V CB 1.296 32.997 31.823 -0.202 0.000 0.991 197 V HN 0.791 nan 8.190 nan 0.000 0.427 198 A N 3.025 125.777 122.820 -0.114 0.000 2.331 198 A HA 0.695 5.014 4.320 -0.000 0.000 0.320 198 A C -0.625 176.934 177.584 -0.042 0.000 1.138 198 A CA -0.492 51.503 52.037 -0.070 0.000 0.790 198 A CB 0.764 19.725 19.000 -0.065 0.000 1.206 198 A HN 0.994 nan 8.150 nan 0.000 0.470 199 H N 4.522 123.509 119.070 -0.139 0.000 2.736 199 H HA 0.267 4.823 4.556 -0.000 0.000 0.271 199 H C -2.251 173.029 175.328 -0.080 0.000 1.184 199 H CA -1.900 54.062 56.048 -0.145 0.000 1.378 199 H CB 1.454 31.126 29.762 -0.151 0.000 1.428 199 H HN 0.383 nan 8.280 nan 0.000 0.500 200 P HA -0.249 nan 4.420 nan 0.000 0.214 200 P C 1.443 178.578 177.300 -0.275 0.000 1.172 200 P CA 2.491 65.464 63.100 -0.212 0.000 0.925 200 P CB 0.091 31.691 31.700 -0.167 0.000 0.793 201 A N -0.718 121.834 122.820 -0.447 0.000 2.148 201 A HA -0.197 4.123 4.320 -0.000 0.000 0.222 201 A C 1.943 179.408 177.584 -0.199 0.000 1.161 201 A CA 2.355 54.194 52.037 -0.330 0.000 0.662 201 A CB -1.275 17.513 19.000 -0.354 0.000 0.799 201 A HN 0.405 nan 8.150 nan 0.000 0.466 202 S N -3.212 112.372 115.700 -0.194 0.000 2.701 202 S HA 0.331 4.801 4.470 -0.000 0.000 0.242 202 S C 0.499 175.108 174.600 0.015 0.000 1.025 202 S CA 0.690 58.902 58.200 0.020 0.000 1.016 202 S CB -0.103 63.231 63.200 0.222 0.000 0.977 202 S HN 0.774 nan 8.310 nan 0.000 0.546 203 S N 1.240 116.919 115.700 -0.035 0.000 3.641 203 S HA -0.136 4.334 4.470 -0.000 0.000 0.346 203 S C 0.124 174.725 174.600 0.002 0.000 1.074 203 S CA 1.036 59.223 58.200 -0.021 0.000 1.026 203 S CB -2.364 60.829 63.200 -0.012 0.000 0.908 203 S HN 0.795 nan 8.310 nan 0.000 0.479 204 T N 2.104 116.673 114.554 0.024 0.000 2.799 204 T HA 0.536 4.886 4.350 -0.000 0.000 0.286 204 T C 0.052 174.750 174.700 -0.002 0.000 0.973 204 T CA -0.417 61.699 62.100 0.027 0.000 1.035 204 T CB 1.331 70.238 68.868 0.066 0.000 0.932 204 T HN 0.217 nan 8.240 nan 0.000 0.469 205 K N 2.375 122.763 120.400 -0.020 0.000 2.637 205 K HA 0.556 4.875 4.320 -0.000 0.000 0.248 205 K C -1.399 175.174 176.600 -0.046 0.000 0.971 205 K CA -0.576 55.688 56.287 -0.038 0.000 0.858 205 K CB 1.912 34.392 32.500 -0.033 0.000 1.170 205 K HN 0.328 nan 8.250 nan 0.000 0.443 206 V N 1.812 121.685 119.914 -0.068 0.000 2.628 206 V HA 0.398 4.518 4.120 -0.000 0.000 0.306 206 V C -0.762 175.280 176.094 -0.088 0.000 1.045 206 V CA -0.871 61.385 62.300 -0.073 0.000 0.905 206 V CB 2.057 33.824 31.823 -0.093 0.000 0.997 206 V HN 0.625 nan 8.190 nan 0.000 0.436 207 D N 2.941 123.300 120.400 -0.067 0.000 2.492 207 D HA 0.499 5.139 4.640 -0.000 0.000 0.248 207 D C -0.473 175.796 176.300 -0.053 0.000 1.101 207 D CA -0.464 53.495 54.000 -0.068 0.000 0.840 207 D CB 1.665 42.442 40.800 -0.039 0.000 1.209 207 D HN 0.195 nan 8.370 nan 0.000 0.524 208 K N 2.086 122.443 120.400 -0.072 0.000 2.507 208 K HA 0.256 4.575 4.320 -0.000 0.000 0.253 208 K C -0.296 176.311 176.600 0.012 0.000 0.969 208 K CA -0.582 55.687 56.287 -0.030 0.000 0.908 208 K CB 1.732 34.203 32.500 -0.049 0.000 1.127 208 K HN 0.301 nan 8.250 nan 0.000 0.437 209 K N 3.455 123.891 120.400 0.060 0.000 2.270 209 K HA 0.240 4.560 4.320 -0.000 0.000 0.276 209 K C -0.083 176.615 176.600 0.163 0.000 1.023 209 K CA -0.441 55.916 56.287 0.117 0.000 0.955 209 K CB 0.602 33.169 32.500 0.111 0.000 0.975 209 K HN 0.364 nan 8.250 nan 0.000 0.471 210 I N 6.168 126.881 120.570 0.238 0.000 2.307 210 I HA 0.124 4.294 4.170 -0.000 0.000 0.289 210 I C 0.016 176.420 176.117 0.478 0.000 1.021 210 I CA -0.668 60.800 61.300 0.280 0.000 1.224 210 I CB 0.511 38.604 38.000 0.154 0.000 1.376 210 I HN 0.329 nan 8.210 nan 0.000 0.470 211 V N 5.224 125.361 119.914 0.372 0.000 2.581 211 V HA 0.645 4.765 4.120 -0.000 0.000 0.303 211 V C -2.536 173.775 176.094 0.362 0.000 1.041 211 V CA -2.493 60.002 62.300 0.325 0.000 0.907 211 V CB 1.312 33.235 31.823 0.167 0.000 0.994 211 V HN 0.467 nan 8.190 nan 0.000 0.442 212 P HA 0.165 nan 4.420 nan 0.000 0.262 212 P C -0.328 177.054 177.300 0.136 0.000 1.199 212 P CA 0.004 63.192 63.100 0.148 0.000 0.763 212 P CB 0.133 31.744 31.700 -0.148 0.000 0.790 213 R N 1.826 122.428 120.500 0.170 0.000 2.357 213 R HA 0.080 4.420 4.340 -0.000 0.000 0.330 213 R C 0.218 176.558 176.300 0.068 0.000 1.102 213 R CA -0.009 56.157 56.100 0.110 0.000 0.974 213 R CB -0.233 30.131 30.300 0.107 0.000 1.002 213 R HN 0.283 nan 8.270 nan 0.000 0.463 214 D N 2.679 123.109 120.400 0.049 0.000 2.347 214 D HA -0.039 4.601 4.640 -0.000 0.000 0.213 214 D C 0.150 176.467 176.300 0.027 0.000 0.985 214 D CA 0.436 54.453 54.000 0.029 0.000 0.879 214 D CB 0.358 41.170 40.800 0.020 0.000 0.919 214 D HN 0.720 nan 8.370 nan 0.000 0.526 215 C N 0.000 119.320 119.300 0.034 0.000 2.653 215 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 215 C CA 0.000 59.034 59.018 0.027 0.000 1.963 215 C CB 0.000 27.754 27.740 0.024 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568