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 2c1o_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVRPGTSVKL ScKASGYSFT NYWMNWLRQR PGQGLDWIGM DATA SEQUENCE IPSDSETRLN QKFKDKATLT VDRSSSTAYI QPTSEDSAVY YcARDDYDGX DATA SEQUENCE AFWGQGTLVT VSAAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPAPV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.553 176.600 -0.079 0.000 1.382 1 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 1 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 2 V N 0.825 120.662 119.914 -0.128 0.000 2.888 2 V HA 0.544 4.664 4.120 -0.000 0.000 0.309 2 V C -1.129 174.882 176.094 -0.138 0.000 1.114 2 V CA -0.585 61.583 62.300 -0.220 0.000 0.940 2 V CB 2.003 33.399 31.823 -0.712 0.000 1.021 2 V HN 0.556 nan 8.190 nan 0.000 0.426 3 Q N 2.657 122.415 119.800 -0.070 0.000 2.479 3 Q HA 0.639 4.979 4.340 -0.000 0.000 0.276 3 Q C -2.559 173.449 176.000 0.013 0.000 0.989 3 Q CA -0.739 55.056 55.803 -0.013 0.000 0.864 3 Q CB 2.407 31.139 28.738 -0.010 0.000 1.444 3 Q HN 0.603 nan 8.270 nan 0.000 0.388 4 L N 3.258 124.501 121.223 0.033 0.000 2.401 4 L HA 0.373 4.713 4.340 -0.000 0.000 0.263 4 L C -0.747 176.130 176.870 0.012 0.000 1.004 4 L CA -0.172 54.677 54.840 0.015 0.000 0.881 4 L CB 1.552 43.624 42.059 0.022 0.000 1.219 4 L HN 0.550 nan 8.230 nan 0.000 0.441 5 Q N 2.553 122.344 119.800 -0.016 0.000 2.296 5 Q HA 0.472 4.812 4.340 -0.000 0.000 0.257 5 Q C -0.850 175.144 176.000 -0.011 0.000 0.942 5 Q CA -0.118 55.682 55.803 -0.004 0.000 0.939 5 Q CB 1.020 29.747 28.738 -0.018 0.000 1.198 5 Q HN 0.528 nan 8.270 nan 0.000 0.429 6 Q N 1.730 121.544 119.800 0.024 0.000 2.215 6 Q HA 0.458 4.798 4.340 -0.000 0.000 0.256 6 Q C -0.401 175.625 176.000 0.044 0.000 0.972 6 Q CA -0.834 54.994 55.803 0.043 0.000 0.889 6 Q CB 1.641 30.428 28.738 0.082 0.000 1.281 6 Q HN 0.853 nan 8.270 nan 0.000 0.456 7 S N -0.109 115.625 115.700 0.057 0.000 2.584 7 S HA 0.344 4.814 4.470 -0.000 0.000 0.270 7 S C 0.506 175.134 174.600 0.047 0.000 1.346 7 S CA -0.662 57.567 58.200 0.048 0.000 1.018 7 S CB 0.478 63.712 63.200 0.058 0.000 0.899 7 S HN 0.713 nan 8.310 nan 0.000 0.542 8 G N -0.010 108.812 108.800 0.036 0.000 2.594 8 G HA2 0.463 4.422 3.960 -0.000 0.000 0.243 8 G HA3 0.463 4.422 3.960 -0.000 0.000 0.243 8 G C 0.291 175.211 174.900 0.035 0.000 1.229 8 G CA -0.427 44.692 45.100 0.032 0.000 0.843 8 G HN 1.251 nan 8.290 nan 0.000 0.578 9 A N 1.079 123.919 122.820 0.033 0.000 2.598 9 A HA 0.233 4.553 4.320 -0.000 0.000 0.239 9 A C 0.593 178.200 177.584 0.038 0.000 1.032 9 A CA 0.684 52.743 52.037 0.037 0.000 0.760 9 A CB 0.040 19.057 19.000 0.029 0.000 0.946 9 A HN 0.621 nan 8.150 nan 0.000 0.512 10 E N 1.355 121.581 120.200 0.044 0.000 2.212 10 E HA 0.435 4.785 4.350 -0.000 0.000 0.268 10 E C -1.102 175.534 176.600 0.060 0.000 0.902 10 E CA -0.658 55.766 56.400 0.040 0.000 0.779 10 E CB 2.225 31.936 29.700 0.018 0.000 1.172 10 E HN 0.661 nan 8.360 nan 0.000 0.409 11 L N 2.859 124.124 121.223 0.070 0.000 2.295 11 L HA 0.444 4.784 4.340 -0.000 0.000 0.285 11 L C -1.211 175.708 176.870 0.081 0.000 1.035 11 L CA -0.762 54.142 54.840 0.107 0.000 0.806 11 L CB 1.219 43.362 42.059 0.140 0.000 1.214 11 L HN 0.235 nan 8.230 nan 0.000 0.426 12 V N 5.037 125.002 119.914 0.085 0.000 2.483 12 V HA 0.473 4.593 4.120 -0.000 0.000 0.297 12 V C -0.210 175.911 176.094 0.044 0.000 1.027 12 V CA -0.910 61.418 62.300 0.047 0.000 0.855 12 V CB 1.597 33.434 31.823 0.024 0.000 0.995 12 V HN 0.677 nan 8.190 nan 0.000 0.424 13 R N 5.677 126.192 120.500 0.024 0.000 2.370 13 R HA 0.267 4.607 4.340 -0.000 0.000 0.309 13 R C -2.395 173.904 176.300 -0.002 0.000 1.059 13 R CA -2.234 53.869 56.100 0.005 0.000 0.981 13 R CB 0.434 30.731 30.300 -0.004 0.000 0.972 13 R HN 0.437 nan 8.270 nan 0.000 0.437 14 P HA -0.134 nan 4.420 nan 0.000 0.264 14 P C 0.548 177.842 177.300 -0.010 0.000 1.173 14 P CA 0.749 63.845 63.100 -0.007 0.000 0.761 14 P CB 0.425 32.115 31.700 -0.017 0.000 0.794 15 G N 1.179 109.975 108.800 -0.006 0.000 2.155 15 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 15 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 15 G C 0.439 175.332 174.900 -0.011 0.000 0.983 15 G CA 0.849 45.943 45.100 -0.009 0.000 0.676 15 G HN 0.887 nan 8.290 nan 0.000 0.528 16 T N -3.043 111.503 114.554 -0.012 0.000 2.121 16 T HA 0.834 5.184 4.350 -0.000 0.000 0.197 16 T C 0.544 175.230 174.700 -0.023 0.000 0.822 16 T CA 1.036 63.126 62.100 -0.016 0.000 1.195 16 T CB 1.446 70.306 68.868 -0.014 0.000 3.009 16 T HN 1.875 nan 8.240 nan 0.000 0.449 17 S N -1.017 114.665 115.700 -0.029 0.000 2.611 17 S HA 0.708 5.178 4.470 -0.000 0.000 0.268 17 S C -1.542 173.026 174.600 -0.053 0.000 1.156 17 S CA -0.444 57.729 58.200 -0.045 0.000 0.817 17 S CB 1.357 64.528 63.200 -0.048 0.000 1.122 17 S HN 1.558 nan 8.310 nan 0.000 0.466 18 V N -1.337 118.528 119.914 -0.081 0.000 3.242 18 V HA 0.833 4.953 4.120 -0.000 0.000 0.298 18 V C -1.218 174.806 176.094 -0.117 0.000 1.352 18 V CA -0.942 61.305 62.300 -0.088 0.000 1.052 18 V CB 1.674 33.435 31.823 -0.103 0.000 1.101 18 V HN 1.220 nan 8.190 nan 0.000 0.446 19 K N 1.483 121.829 120.400 -0.089 0.000 2.565 19 K HA 0.793 5.113 4.320 -0.000 0.000 0.249 19 K C -1.795 174.797 176.600 -0.013 0.000 0.958 19 K CA -0.516 55.727 56.287 -0.073 0.000 0.806 19 K CB 1.693 34.162 32.500 -0.051 0.000 1.194 19 K HN 0.765 nan 8.250 nan 0.000 0.434 20 L N 2.345 123.540 121.223 -0.047 0.000 2.334 20 L HA 0.608 4.948 4.340 -0.000 0.000 0.272 20 L C -0.233 176.739 176.870 0.170 0.000 1.020 20 L CA -0.847 54.012 54.840 0.031 0.000 0.812 20 L CB 2.022 44.055 42.059 -0.044 0.000 1.264 20 L HN 0.708 nan 8.230 nan 0.000 0.439 21 S N -0.317 115.484 115.700 0.167 0.000 2.568 21 S HA 0.634 5.104 4.470 -0.000 0.000 0.293 21 S C -0.970 173.665 174.600 0.059 0.000 1.089 21 S CA -0.842 57.361 58.200 0.005 0.000 0.945 21 S CB 1.935 65.020 63.200 -0.192 0.000 1.077 21 S HN 0.709 nan 8.310 nan 0.000 0.485 22 c N 2.411 120.975 118.600 -0.059 0.000 2.478 22 c HA 0.674 5.244 4.570 -0.000 0.000 0.334 22 c C -0.530 173.447 174.090 -0.189 0.000 1.106 22 c CA -0.598 55.666 56.329 -0.108 0.000 1.363 22 c CB -0.258 42.105 42.510 -0.246 0.000 1.941 22 c HN 1.039 nan 8.230 nan 0.000 0.436 23 K N 4.455 124.751 120.400 -0.172 0.000 2.310 23 K HA 0.624 4.944 4.320 -0.000 0.000 0.290 23 K C 0.251 176.727 176.600 -0.207 0.000 1.077 23 K CA 0.223 56.377 56.287 -0.222 0.000 0.922 23 K CB 0.654 33.058 32.500 -0.161 0.000 1.057 23 K HN 0.841 nan 8.250 nan 0.000 0.479 24 A N 3.458 126.086 122.820 -0.319 0.000 2.340 24 A HA 0.602 4.922 4.320 -0.000 0.000 0.268 24 A C -0.619 176.789 177.584 -0.293 0.000 1.100 24 A CA -0.044 51.847 52.037 -0.242 0.000 0.803 24 A CB 0.410 19.257 19.000 -0.254 0.000 1.043 24 A HN 0.912 nan 8.150 nan 0.000 0.488 25 S N 0.144 115.722 115.700 -0.203 0.000 2.556 25 S HA 0.581 5.051 4.470 -0.000 0.000 0.280 25 S C 0.031 174.575 174.600 -0.093 0.000 1.141 25 S CA 0.412 58.500 58.200 -0.186 0.000 0.883 25 S CB 0.792 63.914 63.200 -0.130 0.000 1.103 25 S HN 2.698 nan 8.310 nan 0.000 0.453 26 G N 1.050 109.795 108.800 -0.092 0.000 2.134 26 G HA2 0.074 4.034 3.960 -0.000 0.000 0.209 26 G HA3 0.074 4.034 3.960 -0.000 0.000 0.209 26 G C -0.337 174.613 174.900 0.084 0.000 0.993 26 G CA 0.705 45.795 45.100 -0.016 0.000 0.669 26 G HN 2.349 nan 8.290 nan 0.000 0.519 27 Y N -2.752 117.517 120.300 -0.052 0.000 2.814 27 Y HA 0.700 5.250 4.550 -0.000 0.000 0.348 27 Y C -0.163 175.787 175.900 0.082 0.000 1.245 27 Y CA -0.722 57.377 58.100 -0.002 0.000 1.086 27 Y CB 0.579 39.001 38.460 -0.063 0.000 1.373 27 Y HN 0.561 nan 8.280 nan 0.000 0.451 28 S N 2.822 118.701 115.700 0.299 0.000 3.024 28 S HA 0.078 4.548 4.470 -0.000 0.000 0.316 28 S C 0.919 175.633 174.600 0.190 0.000 1.197 28 S CA -0.200 58.099 58.200 0.166 0.000 1.097 28 S CB -1.220 62.081 63.200 0.168 0.000 1.471 28 S HN 0.647 nan 8.310 nan 0.000 0.543 29 F N 4.830 124.550 119.950 -0.384 0.000 2.079 29 F HA -0.242 4.285 4.527 -0.000 0.000 0.296 29 F C 2.336 178.176 175.800 0.067 0.000 1.084 29 F CA 2.517 60.338 58.000 -0.299 0.000 1.236 29 F CB -1.074 37.748 39.000 -0.296 0.000 0.984 29 F HN 0.600 nan 8.300 nan 0.000 0.488 30 T N -2.416 112.040 114.554 -0.163 0.000 3.380 30 T HA 0.107 4.457 4.350 -0.000 0.000 0.250 30 T C 1.078 175.650 174.700 -0.212 0.000 1.082 30 T CA 0.541 62.462 62.100 -0.299 0.000 0.968 30 T CB -0.700 68.058 68.868 -0.184 0.000 1.027 30 T HN 0.267 nan 8.240 nan 0.000 0.575 31 N N -0.106 118.511 118.700 -0.139 0.000 2.414 31 N HA 0.240 4.980 4.740 -0.000 0.000 0.177 31 N C -0.764 174.376 175.510 -0.617 0.000 1.062 31 N CA 0.267 53.073 53.050 -0.407 0.000 0.890 31 N CB 0.402 38.556 38.487 -0.555 0.000 1.070 31 N HN 0.515 nan 8.380 nan 0.000 0.454 32 Y N -1.851 118.460 120.300 0.018 0.000 2.602 32 Y HA 0.462 5.011 4.550 -0.000 0.000 0.342 32 Y C -0.370 175.537 175.900 0.011 0.000 1.029 32 Y CA -1.656 56.479 58.100 0.057 0.000 1.080 32 Y CB 0.285 38.782 38.460 0.062 0.000 1.284 32 Y HN -0.133 nan 8.280 nan 0.000 0.485 33 W N 1.551 122.971 121.300 0.199 0.000 2.126 33 W HA 0.427 5.087 4.660 -0.000 0.000 0.346 33 W C -0.166 176.415 176.519 0.104 0.000 1.279 33 W CA -0.162 57.257 57.345 0.123 0.000 1.259 33 W CB 0.463 30.008 29.460 0.142 0.000 1.133 33 W HN 0.056 nan 8.180 nan 0.000 0.592 34 M N 3.348 123.165 119.600 0.362 0.000 2.125 34 M HA 0.244 4.724 4.480 -0.000 0.000 0.321 34 M C -0.775 175.608 176.300 0.139 0.000 0.983 34 M CA -0.747 54.653 55.300 0.166 0.000 0.934 34 M CB 0.676 33.344 32.600 0.114 0.000 1.542 34 M HN 0.416 nan 8.290 nan 0.000 0.424 35 N N 2.467 121.158 118.700 -0.015 0.000 2.492 35 N HA 0.435 5.175 4.740 -0.000 0.000 0.289 35 N C -1.508 173.827 175.510 -0.292 0.000 1.133 35 N CA -0.050 52.983 53.050 -0.027 0.000 0.961 35 N CB 1.458 39.983 38.487 0.063 0.000 1.186 35 N HN 0.572 nan 8.380 nan 0.000 0.493 36 W N 1.859 122.996 121.300 -0.272 0.000 2.715 36 W HA 0.461 5.121 4.660 -0.000 0.000 0.331 36 W C -0.578 175.729 176.519 -0.353 0.000 1.031 36 W CA -0.573 56.620 57.345 -0.252 0.000 1.237 36 W CB 1.089 30.418 29.460 -0.220 0.000 1.378 36 W HN 0.051 nan 8.180 nan 0.000 0.454 37 L N 2.759 124.036 121.223 0.090 0.000 2.301 37 L HA 0.702 5.042 4.340 -0.000 0.000 0.264 37 L C -0.095 176.858 176.870 0.138 0.000 1.016 37 L CA -1.404 53.483 54.840 0.080 0.000 0.821 37 L CB 1.949 44.121 42.059 0.188 0.000 1.346 37 L HN 0.456 nan 8.230 nan 0.000 0.429 38 R N 0.839 121.358 120.500 0.032 0.000 2.837 38 R HA 0.511 4.851 4.340 -0.000 0.000 0.271 38 R C -1.342 174.962 176.300 0.006 0.000 0.993 38 R CA -0.529 55.455 56.100 -0.194 0.000 0.931 38 R CB 2.394 32.478 30.300 -0.360 0.000 1.206 38 R HN 0.761 nan 8.270 nan 0.000 0.474 39 Q N 3.288 123.044 119.800 -0.073 0.000 2.961 39 Q HA 0.238 4.578 4.340 -0.000 0.000 0.223 39 Q C -1.146 174.856 176.000 0.003 0.000 0.859 39 Q CA -0.549 55.289 55.803 0.059 0.000 0.771 39 Q CB 1.000 29.863 28.738 0.208 0.000 1.389 39 Q HN 0.564 nan 8.270 nan 0.000 0.460 40 R N 2.307 122.816 120.500 0.015 0.000 2.784 40 R HA 0.161 4.501 4.340 -0.000 0.000 0.266 40 R C -2.264 174.066 176.300 0.049 0.000 1.044 40 R CA -1.329 54.788 56.100 0.028 0.000 1.151 40 R CB -0.178 30.152 30.300 0.050 0.000 1.037 40 R HN 0.408 nan 8.270 nan 0.000 0.478 41 P HA -0.081 nan 4.420 nan 0.000 0.260 41 P C 0.595 177.933 177.300 0.064 0.000 1.185 41 P CA 1.326 64.467 63.100 0.068 0.000 0.763 41 P CB 0.359 32.108 31.700 0.082 0.000 0.776 42 G N 1.866 110.704 108.800 0.063 0.000 2.304 42 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 42 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 42 G C 0.460 175.392 174.900 0.053 0.000 1.014 42 G CA -0.093 45.041 45.100 0.057 0.000 0.619 42 G HN 0.490 nan 8.290 nan 0.000 0.525 43 Q N 0.832 120.666 119.800 0.057 0.000 2.397 43 Q HA 0.557 4.897 4.340 -0.000 0.000 0.193 43 Q C 1.375 177.413 176.000 0.064 0.000 1.083 43 Q CA 0.383 56.221 55.803 0.058 0.000 1.108 43 Q CB -0.321 28.455 28.738 0.063 0.000 1.172 43 Q HN 0.518 nan 8.270 nan 0.000 0.617 44 G N -0.557 108.284 108.800 0.068 0.000 2.975 44 G HA2 0.526 4.486 3.960 -0.000 0.000 0.159 44 G HA3 0.526 4.486 3.960 -0.000 0.000 0.159 44 G C -0.745 174.217 174.900 0.103 0.000 1.525 44 G CA -0.518 44.625 45.100 0.072 0.000 1.075 44 G HN 0.300 nan 8.290 nan 0.000 0.574 45 L N 0.345 121.642 121.223 0.124 0.000 2.346 45 L HA 0.440 4.780 4.340 -0.000 0.000 0.276 45 L C -1.209 175.786 176.870 0.209 0.000 1.006 45 L CA -0.710 54.238 54.840 0.180 0.000 0.817 45 L CB 2.369 44.553 42.059 0.208 0.000 1.272 45 L HN 0.286 nan 8.230 nan 0.000 0.421 46 D N 1.543 122.082 120.400 0.231 0.000 2.391 46 D HA 0.144 4.784 4.640 -0.000 0.000 0.245 46 D C -1.286 175.182 176.300 0.280 0.000 1.069 46 D CA -0.336 53.837 54.000 0.289 0.000 0.831 46 D CB 2.340 43.354 40.800 0.356 0.000 1.204 46 D HN 0.381 nan 8.370 nan 0.000 0.503 47 W N 4.494 125.889 121.300 0.159 0.000 2.358 47 W HA 0.265 4.925 4.660 -0.000 0.000 0.307 47 W C 0.423 176.984 176.519 0.071 0.000 1.203 47 W CA -0.403 57.002 57.345 0.100 0.000 1.279 47 W CB 0.301 29.815 29.460 0.089 0.000 1.264 47 W HN 0.435 nan 8.180 nan 0.000 0.474 48 I N 4.709 124.873 120.570 -0.678 0.000 2.188 48 I HA 0.226 4.396 4.170 -0.000 0.000 0.237 48 I C 1.545 177.046 176.117 -1.027 0.000 1.073 48 I CA 1.264 62.029 61.300 -0.891 0.000 1.359 48 I CB -0.603 36.907 38.000 -0.816 0.000 1.083 48 I HN 0.549 nan 8.210 nan 0.000 0.412 49 G N 0.114 108.067 108.800 -1.411 0.000 2.428 49 G HA2 0.588 4.548 3.960 -0.000 0.000 0.304 49 G HA3 0.588 4.548 3.960 -0.000 0.000 0.304 49 G C -1.357 173.184 174.900 -0.599 0.000 1.303 49 G CA -0.521 43.820 45.100 -1.266 0.000 0.825 49 G HN 0.131 nan 8.290 nan 0.000 0.484 50 M N -0.833 118.784 119.600 0.028 0.000 2.520 50 M HA 0.872 5.352 4.480 -0.000 0.000 0.283 50 M C -1.226 175.396 176.300 0.538 0.000 1.237 50 M CA -0.888 54.620 55.300 0.346 0.000 0.885 50 M CB 2.518 35.389 32.600 0.451 0.000 1.727 50 M HN 0.826 nan 8.290 nan 0.000 0.468 51 I N 0.604 121.541 120.570 0.611 0.000 3.939 51 I HA 0.705 4.875 4.170 -0.000 0.000 0.268 51 I C -2.372 173.858 176.117 0.189 0.000 1.087 51 I CA -1.573 60.009 61.300 0.469 0.000 1.350 51 I CB 2.861 41.033 38.000 0.286 0.000 1.285 51 I HN 0.730 nan 8.210 nan 0.000 0.417 52 P HA 0.142 nan 4.420 nan 0.000 0.346 52 P C 0.728 177.831 177.300 -0.328 0.000 1.293 52 P CA 0.373 63.193 63.100 -0.467 0.000 1.233 52 P CB 0.943 31.923 31.700 -1.200 0.000 1.622 53 S N 2.015 117.519 115.700 -0.325 0.000 2.338 53 S HA -0.117 4.352 4.470 -0.000 0.000 0.218 53 S C 1.271 175.776 174.600 -0.158 0.000 1.032 53 S CA 1.870 59.937 58.200 -0.222 0.000 0.999 53 S CB -1.355 61.706 63.200 -0.231 0.000 0.905 53 S HN 0.102 nan 8.310 nan 0.000 0.439 54 D N -0.898 119.395 120.400 -0.179 0.000 2.535 54 D HA 0.365 5.005 4.640 -0.000 0.000 0.229 54 D C 0.269 176.517 176.300 -0.087 0.000 1.238 54 D CA 0.252 54.185 54.000 -0.112 0.000 0.824 54 D CB -0.135 40.607 40.800 -0.097 0.000 1.045 54 D HN 0.231 nan 8.370 nan 0.000 0.500 55 S N -0.723 114.916 115.700 -0.102 0.000 3.358 55 S HA -0.273 4.197 4.470 -0.000 0.000 0.309 55 S C 0.293 174.887 174.600 -0.010 0.000 1.247 55 S CA 0.966 59.143 58.200 -0.039 0.000 0.961 55 S CB -1.442 61.763 63.200 0.007 0.000 1.074 55 S HN 0.589 nan 8.310 nan 0.000 0.625 56 E N 2.472 122.637 120.200 -0.058 0.000 2.417 56 E HA 0.332 4.682 4.350 -0.000 0.000 0.261 56 E C 0.520 177.236 176.600 0.193 0.000 1.000 56 E CA 0.734 57.162 56.400 0.047 0.000 0.919 56 E CB 0.527 30.244 29.700 0.029 0.000 0.955 56 E HN 0.439 nan 8.360 nan 0.000 0.455 57 T N 2.563 117.270 114.554 0.254 0.000 2.885 57 T HA 0.699 5.049 4.350 -0.000 0.000 0.285 57 T C -0.461 174.431 174.700 0.321 0.000 1.019 57 T CA -1.208 61.094 62.100 0.336 0.000 1.010 57 T CB 1.278 70.268 68.868 0.204 0.000 1.022 57 T HN 0.237 nan 8.240 nan 0.000 0.466 58 R N 2.705 123.397 120.500 0.320 0.000 2.468 58 R HA 0.449 4.789 4.340 -0.000 0.000 0.302 58 R C -1.069 175.383 176.300 0.253 0.000 1.041 58 R CA -0.568 55.671 56.100 0.231 0.000 0.899 58 R CB 1.232 31.608 30.300 0.125 0.000 1.167 58 R HN 0.699 nan 8.270 nan 0.000 0.483 59 L N 1.938 123.280 121.223 0.199 0.000 2.325 59 L HA 0.374 4.714 4.340 -0.000 0.000 0.278 59 L C 0.717 177.751 176.870 0.273 0.000 1.023 59 L CA -1.013 53.927 54.840 0.166 0.000 0.811 59 L CB 1.600 43.721 42.059 0.104 0.000 1.249 59 L HN 0.455 nan 8.230 nan 0.000 0.431 60 N N 2.404 121.304 118.700 0.334 0.000 2.440 60 N HA -0.072 4.668 4.740 -0.000 0.000 0.265 60 N C 0.726 176.417 175.510 0.302 0.000 1.239 60 N CA 0.172 53.496 53.050 0.456 0.000 0.909 60 N CB 1.155 39.998 38.487 0.592 0.000 1.066 60 N HN 0.520 nan 8.380 nan 0.000 0.474 61 Q N 3.471 123.393 119.800 0.203 0.000 2.297 61 Q HA -0.116 4.224 4.340 -0.000 0.000 0.208 61 Q C 1.066 177.102 176.000 0.059 0.000 0.981 61 Q CA 1.112 56.987 55.803 0.119 0.000 0.876 61 Q CB 0.036 28.823 28.738 0.081 0.000 0.921 61 Q HN 0.660 nan 8.270 nan 0.000 0.446 62 K N -0.432 119.973 120.400 0.008 0.000 2.209 62 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 62 K C 0.974 177.368 176.600 -0.343 0.000 1.048 62 K CA 0.859 57.008 56.287 -0.229 0.000 0.940 62 K CB 0.019 32.261 32.500 -0.431 0.000 0.729 62 K HN 0.185 nan 8.250 nan 0.000 0.451 63 F N 1.136 121.110 119.950 0.040 0.000 2.639 63 F HA 0.138 4.665 4.527 -0.000 0.000 0.302 63 F C 1.600 177.404 175.800 0.007 0.000 1.097 63 F CA -0.456 57.556 58.000 0.020 0.000 1.294 63 F CB 0.065 39.067 39.000 0.005 0.000 1.027 63 F HN -0.067 nan 8.300 nan 0.000 0.550 64 K N 0.255 120.744 120.400 0.149 0.000 2.107 64 K HA -0.232 4.088 4.320 -0.000 0.000 0.211 64 K C 0.467 177.110 176.600 0.072 0.000 1.049 64 K CA 2.409 58.755 56.287 0.099 0.000 0.927 64 K CB -0.298 32.243 32.500 0.068 0.000 0.714 64 K HN 0.153 nan 8.250 nan 0.000 0.452 65 D N -0.291 120.145 120.400 0.060 0.000 2.363 65 D HA 0.089 4.729 4.640 -0.000 0.000 0.214 65 D C 1.051 177.377 176.300 0.044 0.000 1.093 65 D CA 0.257 54.281 54.000 0.040 0.000 0.837 65 D CB 0.735 41.549 40.800 0.023 0.000 0.948 65 D HN 0.335 nan 8.370 nan 0.000 0.507 66 K N 0.130 120.580 120.400 0.082 0.000 2.329 66 K HA 0.257 4.577 4.320 -0.000 0.000 0.198 66 K C 0.537 177.159 176.600 0.037 0.000 1.085 66 K CA 0.111 56.447 56.287 0.082 0.000 0.961 66 K CB 1.122 33.722 32.500 0.165 0.000 0.971 66 K HN -0.067 nan 8.250 nan 0.000 0.502 67 A N 1.055 123.901 122.820 0.043 0.000 2.317 67 A HA 0.515 4.835 4.320 -0.000 0.000 0.327 67 A C -0.795 176.744 177.584 -0.075 0.000 1.178 67 A CA -0.257 51.737 52.037 -0.072 0.000 0.817 67 A CB 1.347 20.262 19.000 -0.143 0.000 1.189 67 A HN 0.029 nan 8.150 nan 0.000 0.489 68 T N 3.183 117.663 114.554 -0.123 0.000 2.840 68 T HA 0.502 4.852 4.350 -0.000 0.000 0.287 68 T C -0.612 174.017 174.700 -0.120 0.000 0.991 68 T CA -0.163 61.886 62.100 -0.086 0.000 0.964 68 T CB 0.442 69.269 68.868 -0.067 0.000 0.954 68 T HN 0.475 nan 8.240 nan 0.000 0.438 69 L N 4.206 125.391 121.223 -0.064 0.000 2.295 69 L HA 0.737 5.077 4.340 -0.000 0.000 0.285 69 L C 0.672 177.588 176.870 0.077 0.000 1.035 69 L CA -0.747 54.081 54.840 -0.019 0.000 0.806 69 L CB 1.436 43.523 42.059 0.046 0.000 1.214 69 L HN 0.726 nan 8.230 nan 0.000 0.426 70 T N -0.065 114.579 114.554 0.149 0.000 2.883 70 T HA 0.788 5.138 4.350 -0.000 0.000 0.296 70 T C -0.745 174.157 174.700 0.336 0.000 1.117 70 T CA -0.738 61.472 62.100 0.184 0.000 1.006 70 T CB 2.318 71.241 68.868 0.092 0.000 1.191 70 T HN 0.196 nan 8.240 nan 0.000 0.508 71 V N 0.784 120.875 119.914 0.294 0.000 2.925 71 V HA 0.604 4.724 4.120 -0.000 0.000 0.311 71 V C -1.261 175.038 176.094 0.341 0.000 1.104 71 V CA -0.756 61.774 62.300 0.384 0.000 0.954 71 V CB 2.162 34.168 31.823 0.305 0.000 1.022 71 V HN 1.100 nan 8.190 nan 0.000 0.427 72 D N 2.504 123.137 120.400 0.388 0.000 2.432 72 D HA 0.333 4.973 4.640 -0.000 0.000 0.265 72 D C 1.160 177.588 176.300 0.214 0.000 1.160 72 D CA -0.440 53.721 54.000 0.269 0.000 0.911 72 D CB 0.922 41.911 40.800 0.315 0.000 1.052 72 D HN 0.446 nan 8.370 nan 0.000 0.508 73 R N 0.508 121.151 120.500 0.238 0.000 2.134 73 R HA -0.199 4.141 4.340 -0.000 0.000 0.248 73 R C 2.024 178.390 176.300 0.109 0.000 1.143 73 R CA 1.890 58.128 56.100 0.231 0.000 0.957 73 R CB -0.238 30.146 30.300 0.140 0.000 0.867 73 R HN 0.250 nan 8.270 nan 0.000 0.441 74 S N 0.473 116.212 115.700 0.064 0.000 2.365 74 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 74 S C 1.844 176.430 174.600 -0.023 0.000 1.039 74 S CA 1.847 60.060 58.200 0.020 0.000 1.033 74 S CB -0.191 63.022 63.200 0.022 0.000 0.887 74 S HN 0.565 nan 8.310 nan 0.000 0.447 75 S N 0.702 116.377 115.700 -0.042 0.000 2.575 75 S HA 0.279 4.749 4.470 -0.000 0.000 0.237 75 S C 0.629 175.068 174.600 -0.269 0.000 0.975 75 S CA 0.343 58.477 58.200 -0.110 0.000 0.960 75 S CB -0.241 62.924 63.200 -0.059 0.000 0.822 75 S HN 0.744 nan 8.310 nan 0.000 0.472 76 S N -0.113 115.364 115.700 -0.372 0.000 3.427 76 S HA -0.178 4.292 4.470 -0.000 0.000 0.373 76 S C 0.046 173.892 174.600 -1.257 0.000 0.973 76 S CA 0.926 58.463 58.200 -1.104 0.000 1.218 76 S CB -2.793 59.836 63.200 -0.953 0.000 0.912 76 S HN 0.639 nan 8.310 nan 0.000 0.483 77 T N 1.575 115.734 114.554 -0.658 0.000 2.855 77 T HA 0.788 5.138 4.350 -0.000 0.000 0.281 77 T C 0.134 174.671 174.700 -0.272 0.000 1.007 77 T CA -0.015 61.777 62.100 -0.513 0.000 1.009 77 T CB 1.819 70.383 68.868 -0.507 0.000 0.983 77 T HN 1.064 nan 8.240 nan 0.000 0.455 78 A N 2.482 125.201 122.820 -0.168 0.000 2.330 78 A HA 0.813 5.133 4.320 -0.000 0.000 0.327 78 A C -1.517 176.159 177.584 0.154 0.000 1.155 78 A CA -0.667 51.497 52.037 0.212 0.000 0.803 78 A CB 0.584 19.807 19.000 0.372 0.000 1.208 78 A HN 0.793 nan 8.150 nan 0.000 0.477 79 Y N 0.504 121.022 120.300 0.363 0.000 2.562 79 Y HA 0.742 5.292 4.550 -0.000 0.000 0.343 79 Y C -0.052 175.782 175.900 -0.110 0.000 1.025 79 Y CA -0.881 57.330 58.100 0.185 0.000 1.082 79 Y CB 2.032 40.523 38.460 0.051 0.000 1.264 79 Y HN 0.705 nan 8.280 nan 0.000 0.478 80 I N 1.197 121.588 120.570 -0.299 0.000 2.769 80 I HA 0.485 4.655 4.170 -0.000 0.000 0.298 80 I C -1.593 174.294 176.117 -0.384 0.000 1.128 80 I CA -0.585 60.325 61.300 -0.651 0.000 1.031 80 I CB 2.311 39.422 38.000 -1.482 0.000 1.235 80 I HN 0.776 nan 8.210 nan 0.000 0.423 81 Q N 7.900 127.516 119.800 -0.306 0.000 2.451 81 Q HA 0.808 5.148 4.340 -0.000 0.000 0.281 81 Q C -2.923 172.951 176.000 -0.211 0.000 1.099 81 Q CA -1.485 54.186 55.803 -0.219 0.000 0.806 81 Q CB 3.461 32.112 28.738 -0.144 0.000 1.419 81 Q HN 0.447 nan 8.270 nan 0.000 0.427 82 P HA 0.012 nan 4.420 nan 0.000 0.429 82 P C -1.602 175.714 177.300 0.027 0.000 1.430 82 P CA -0.368 62.746 63.100 0.024 0.000 1.427 82 P CB 1.052 32.761 31.700 0.014 0.000 3.418 83 T N -1.809 112.769 114.554 0.040 0.000 2.892 83 T HA 0.466 4.816 4.350 -0.000 0.000 0.280 83 T C 1.587 176.312 174.700 0.043 0.000 1.004 83 T CA 0.382 62.500 62.100 0.030 0.000 0.950 83 T CB 0.212 69.095 68.868 0.025 0.000 1.309 83 T HN 0.387 nan 8.240 nan 0.000 0.592 84 S N -0.812 114.906 115.700 0.029 0.000 2.453 84 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 84 S C 1.727 176.359 174.600 0.052 0.000 1.005 84 S CA 1.090 59.310 58.200 0.034 0.000 0.949 84 S CB -0.745 62.460 63.200 0.007 0.000 0.774 84 S HN 0.759 nan 8.310 nan 0.000 0.510 85 E N 1.869 122.100 120.200 0.051 0.000 2.401 85 E HA -0.094 4.256 4.350 -0.000 0.000 0.199 85 E C 0.798 177.458 176.600 0.101 0.000 1.023 85 E CA 1.140 57.577 56.400 0.061 0.000 0.859 85 E CB -0.341 29.387 29.700 0.046 0.000 0.780 85 E HN 0.608 nan 8.360 nan 0.000 0.523 86 D N -0.643 119.832 120.400 0.126 0.000 2.349 86 D HA 0.051 4.691 4.640 -0.000 0.000 0.214 86 D C -0.196 176.249 176.300 0.241 0.000 1.063 86 D CA 0.117 54.241 54.000 0.206 0.000 0.847 86 D CB 0.229 41.151 40.800 0.202 0.000 0.933 86 D HN -0.054 nan 8.370 nan 0.000 0.513 87 S N 0.928 116.727 115.700 0.165 0.000 2.515 87 S HA 0.427 4.897 4.470 -0.000 0.000 0.285 87 S C 0.382 175.067 174.600 0.141 0.000 1.265 87 S CA -0.163 58.137 58.200 0.167 0.000 1.079 87 S CB 0.932 64.205 63.200 0.122 0.000 0.877 87 S HN 0.392 nan 8.310 nan 0.000 0.493 88 A N 3.088 126.004 122.820 0.159 0.000 2.361 88 A HA 0.562 4.882 4.320 -0.000 0.000 0.297 88 A C -1.524 176.050 177.584 -0.017 0.000 1.036 88 A CA -0.749 51.291 52.037 0.003 0.000 0.589 88 A CB 0.538 19.429 19.000 -0.182 0.000 1.418 88 A HN 0.526 nan 8.150 nan 0.000 0.539 89 V N 1.310 121.138 119.914 -0.143 0.000 2.350 89 V HA 0.449 4.569 4.120 -0.000 0.000 0.276 89 V C -1.232 174.638 176.094 -0.373 0.000 1.028 89 V CA -0.098 62.092 62.300 -0.183 0.000 0.860 89 V CB 0.355 32.051 31.823 -0.211 0.000 0.990 89 V HN 0.615 nan 8.190 nan 0.000 0.453 90 Y N 4.773 124.967 120.300 -0.177 0.000 2.326 90 Y HA 0.590 5.140 4.550 -0.000 0.000 0.337 90 Y C -0.195 175.660 175.900 -0.074 0.000 1.023 90 Y CA -0.395 57.682 58.100 -0.039 0.000 1.143 90 Y CB 0.968 39.464 38.460 0.059 0.000 1.183 90 Y HN 0.524 nan 8.280 nan 0.000 0.485 91 Y N 1.443 121.945 120.300 0.338 0.000 2.509 91 Y HA 0.604 5.154 4.550 -0.000 0.000 0.341 91 Y C -0.068 175.789 175.900 -0.072 0.000 1.038 91 Y CA -1.489 56.725 58.100 0.190 0.000 1.089 91 Y CB 1.495 40.117 38.460 0.271 0.000 1.241 91 Y HN 0.680 nan 8.280 nan 0.000 0.468 92 c N 0.600 119.062 118.600 -0.230 0.000 2.456 92 c HA 1.043 5.613 4.570 -0.000 0.000 0.325 92 c C -0.247 173.511 174.090 -0.554 0.000 1.217 92 c CA -0.850 55.005 56.329 -0.789 0.000 1.687 92 c CB 0.352 42.127 42.510 -1.225 0.000 2.270 92 c HN 1.059 nan 8.230 nan 0.000 0.499 93 A N 2.662 125.120 122.820 -0.603 0.000 2.606 93 A HA 0.872 5.192 4.320 -0.000 0.000 0.293 93 A C -1.137 176.264 177.584 -0.306 0.000 1.082 93 A CA -0.595 51.088 52.037 -0.590 0.000 0.685 93 A CB 1.352 19.522 19.000 -1.384 0.000 1.284 93 A HN 0.925 nan 8.150 nan 0.000 0.408 94 R N 1.391 121.791 120.500 -0.167 0.000 2.320 94 R HA 0.385 4.725 4.340 -0.000 0.000 0.319 94 R C -1.790 174.483 176.300 -0.045 0.000 0.969 94 R CA -0.344 55.732 56.100 -0.040 0.000 0.857 94 R CB 1.014 31.294 30.300 -0.033 0.000 1.160 94 R HN 0.730 nan 8.270 nan 0.000 0.491 95 D N 4.554 124.946 120.400 -0.013 0.000 2.408 95 D HA 0.165 4.805 4.640 -0.000 0.000 0.261 95 D C -1.097 175.237 176.300 0.057 0.000 1.190 95 D CA -0.120 53.878 54.000 -0.002 0.000 0.910 95 D CB 0.627 41.443 40.800 0.026 0.000 1.097 95 D HN 0.630 nan 8.370 nan 0.000 0.522 96 D N 0.947 121.387 120.400 0.066 0.000 2.812 96 D HA 0.019 4.659 4.640 -0.000 0.000 0.318 96 D C 1.441 177.876 176.300 0.226 0.000 1.234 96 D CA -0.638 53.500 54.000 0.231 0.000 0.989 96 D CB 0.255 41.319 40.800 0.440 0.000 1.442 96 D HN 0.339 nan 8.370 nan 0.000 0.537 97 Y N -0.065 120.267 120.300 0.053 0.000 2.081 97 Y HA -0.183 4.367 4.550 -0.000 0.000 0.280 97 Y C 1.078 176.996 175.900 0.031 0.000 1.163 97 Y CA 1.491 59.616 58.100 0.042 0.000 1.135 97 Y CB -0.912 37.592 38.460 0.073 0.000 0.970 97 Y HN 0.082 nan 8.280 nan 0.000 0.498 98 D N 1.416 121.533 120.400 -0.471 0.000 2.389 98 D HA 0.304 4.944 4.640 -0.000 0.000 0.250 98 D C 0.744 176.939 176.300 -0.175 0.000 1.136 98 D CA 1.432 55.216 54.000 -0.361 0.000 0.945 98 D CB -0.241 40.261 40.800 -0.497 0.000 0.890 98 D HN 0.716 nan 8.370 nan 0.000 0.525 102 F N 0.751 120.719 119.950 0.030 0.000 2.556 102 F HA 0.788 5.315 4.527 -0.000 0.000 0.314 102 F C -0.555 175.318 175.800 0.121 0.000 1.106 102 F CA -0.557 57.492 58.000 0.081 0.000 0.911 102 F CB 1.684 40.659 39.000 -0.043 0.000 1.190 102 F HN 0.574 nan 8.300 nan 0.000 0.448 103 W N 1.096 122.446 121.300 0.084 0.000 2.689 103 W HA 0.710 5.370 4.660 -0.000 0.000 0.340 103 W C 0.411 176.971 176.519 0.068 0.000 1.060 103 W CA -1.080 56.283 57.345 0.030 0.000 1.218 103 W CB 1.689 31.110 29.460 -0.065 0.000 1.410 103 W HN 0.702 nan 8.180 nan 0.000 0.528 104 G N 1.191 110.164 108.800 0.288 0.000 2.621 104 G HA2 0.229 4.189 3.960 -0.000 0.000 0.271 104 G HA3 0.229 4.189 3.960 -0.000 0.000 0.271 104 G C 0.494 175.607 174.900 0.356 0.000 1.236 104 G CA -0.378 44.860 45.100 0.230 0.000 0.958 104 G HN 0.498 nan 8.290 nan 0.000 0.512 105 Q N -0.135 119.818 119.800 0.256 0.000 2.403 105 Q HA 0.250 4.590 4.340 -0.000 0.000 0.203 105 Q C 0.830 176.995 176.000 0.275 0.000 0.932 105 Q CA 0.790 56.750 55.803 0.261 0.000 0.945 105 Q CB -0.443 28.384 28.738 0.148 0.000 1.045 105 Q HN 1.733 nan 8.270 nan 0.000 0.511 106 G N 0.545 109.486 108.800 0.236 0.000 2.755 106 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 106 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 106 G C -0.884 173.985 174.900 -0.051 0.000 1.427 106 G CA -0.127 44.909 45.100 -0.107 0.000 0.873 106 G HN 0.272 nan 8.290 nan 0.000 0.580 107 T N 1.740 116.264 114.554 -0.050 0.000 2.840 107 T HA 0.504 4.854 4.350 -0.000 0.000 0.287 107 T C 0.014 174.752 174.700 0.063 0.000 0.991 107 T CA -0.448 61.677 62.100 0.042 0.000 0.964 107 T CB 1.609 70.540 68.868 0.104 0.000 0.954 107 T HN 1.096 nan 8.240 nan 0.000 0.438 108 L N 5.325 126.579 121.223 0.051 0.000 2.331 108 L HA 0.629 4.969 4.340 -0.000 0.000 0.278 108 L C -0.873 176.066 176.870 0.115 0.000 1.106 108 L CA 0.031 54.917 54.840 0.076 0.000 0.824 108 L CB 0.507 42.596 42.059 0.050 0.000 1.142 108 L HN 0.434 nan 8.230 nan 0.000 0.443 109 V N 4.385 124.404 119.914 0.175 0.000 2.531 109 V HA 0.560 4.680 4.120 -0.000 0.000 0.301 109 V C -0.215 175.979 176.094 0.167 0.000 1.034 109 V CA -0.485 61.912 62.300 0.162 0.000 0.865 109 V CB 1.957 33.894 31.823 0.189 0.000 0.995 109 V HN 0.877 nan 8.190 nan 0.000 0.424 110 T N 4.050 118.691 114.554 0.145 0.000 2.809 110 T HA 0.517 4.867 4.350 -0.000 0.000 0.284 110 T C -0.482 174.316 174.700 0.164 0.000 0.992 110 T CA -0.425 61.778 62.100 0.171 0.000 0.957 110 T CB 1.632 70.621 68.868 0.203 0.000 0.942 110 T HN 0.318 nan 8.240 nan 0.000 0.439 111 V N 3.166 123.162 119.914 0.137 0.000 2.333 111 V HA 0.750 4.870 4.120 -0.000 0.000 0.274 111 V C 0.092 176.232 176.094 0.077 0.000 1.028 111 V CA -0.393 61.963 62.300 0.094 0.000 0.851 111 V CB 1.048 32.912 31.823 0.068 0.000 1.000 111 V HN 0.929 nan 8.190 nan 0.000 0.456 112 S N 3.069 118.801 115.700 0.053 0.000 2.590 112 S HA 0.556 5.026 4.470 -0.000 0.000 0.286 112 S C 0.681 175.187 174.600 -0.156 0.000 1.147 112 S CA 0.202 58.360 58.200 -0.070 0.000 0.963 112 S CB 1.711 64.847 63.200 -0.107 0.000 1.124 112 S HN 0.964 nan 8.310 nan 0.000 0.458 113 A N 3.529 126.251 122.820 -0.163 0.000 2.070 113 A HA 0.442 4.762 4.320 -0.000 0.000 0.220 113 A C 1.383 178.828 177.584 -0.232 0.000 1.159 113 A CA 1.236 53.184 52.037 -0.147 0.000 0.656 113 A CB -0.986 17.948 19.000 -0.111 0.000 0.800 113 A HN 1.577 nan 8.150 nan 0.000 0.453 114 A N 0.100 122.664 122.820 -0.427 0.000 2.586 114 A HA 0.332 4.652 4.320 -0.000 0.000 0.231 114 A C 0.592 177.899 177.584 -0.463 0.000 1.055 114 A CA 0.430 52.110 52.037 -0.595 0.000 0.756 114 A CB 0.166 18.448 19.000 -1.197 0.000 0.988 114 A HN 0.339 nan 8.150 nan 0.000 0.509 115 K N 0.327 120.590 120.400 -0.229 0.000 2.280 115 K HA 0.444 4.764 4.320 -0.000 0.000 0.234 115 K C 0.022 176.697 176.600 0.126 0.000 1.028 115 K CA -0.528 55.746 56.287 -0.022 0.000 0.882 115 K CB 1.103 33.603 32.500 -0.001 0.000 1.194 115 K HN 0.709 nan 8.250 nan 0.000 0.458 116 T N 2.007 116.686 114.554 0.208 0.000 2.866 116 T HA 0.065 4.415 4.350 -0.000 0.000 0.293 116 T C -0.181 174.673 174.700 0.256 0.000 1.005 116 T CA 0.694 62.971 62.100 0.294 0.000 1.162 116 T CB -0.089 68.899 68.868 0.200 0.000 0.968 116 T HN 0.322 nan 8.240 nan 0.000 0.530 117 T N 6.562 121.322 114.554 0.344 0.000 2.949 117 T HA 0.397 4.747 4.350 -0.000 0.000 0.300 117 T C -2.579 172.232 174.700 0.185 0.000 0.988 117 T CA -1.167 61.066 62.100 0.222 0.000 0.993 117 T CB 1.862 70.827 68.868 0.161 0.000 0.984 117 T HN 0.325 nan 8.240 nan 0.000 0.442 118 P HA 0.275 nan 4.420 nan 0.000 0.271 118 P C -2.669 174.637 177.300 0.010 0.000 1.218 118 P CA -1.474 61.684 63.100 0.097 0.000 0.780 118 P CB 0.017 31.781 31.700 0.106 0.000 0.901 119 P HA 0.126 nan 4.420 nan 0.000 0.276 119 P C -0.606 176.636 177.300 -0.096 0.000 1.244 119 P CA -0.288 62.801 63.100 -0.019 0.000 0.801 119 P CB 0.635 32.286 31.700 -0.082 0.000 1.006 120 S N 0.593 116.207 115.700 -0.145 0.000 2.410 120 S HA 0.266 4.736 4.470 -0.000 0.000 0.304 120 S C 0.168 174.376 174.600 -0.652 0.000 1.095 120 S CA -0.603 57.363 58.200 -0.391 0.000 1.089 120 S CB 0.184 63.162 63.200 -0.371 0.000 0.968 120 S HN 0.187 nan 8.310 nan 0.000 0.480 121 V N 5.257 124.848 119.914 -0.538 0.000 2.385 121 V HA 0.312 4.432 4.120 -0.000 0.000 0.269 121 V C -0.790 175.035 176.094 -0.448 0.000 1.043 121 V CA -0.414 61.642 62.300 -0.407 0.000 0.906 121 V CB -0.271 31.421 31.823 -0.220 0.000 0.995 121 V HN 0.788 nan 8.190 nan 0.000 0.467 122 Y N 6.337 126.655 120.300 0.029 0.000 2.364 122 Y HA 0.463 5.013 4.550 -0.000 0.000 0.340 122 Y C -2.068 173.866 175.900 0.057 0.000 0.975 122 Y CA -2.852 55.273 58.100 0.042 0.000 1.089 122 Y CB 2.486 40.972 38.460 0.044 0.000 1.192 122 Y HN 0.437 nan 8.280 nan 0.000 0.454 123 P HA 0.141 nan 4.420 nan 0.000 0.282 123 P C -0.912 176.486 177.300 0.164 0.000 1.262 123 P CA -0.034 63.177 63.100 0.185 0.000 0.773 123 P CB 1.288 33.090 31.700 0.171 0.000 0.879 124 L N 3.302 124.617 121.223 0.153 0.000 2.287 124 L HA 0.508 4.848 4.340 -0.000 0.000 0.280 124 L C 0.702 177.596 176.870 0.040 0.000 1.055 124 L CA -0.590 54.309 54.840 0.098 0.000 0.863 124 L CB 0.790 42.910 42.059 0.101 0.000 1.245 124 L HN 0.385 nan 8.230 nan 0.000 0.432 125 A N 4.697 127.547 122.820 0.049 0.000 2.312 125 A HA 0.794 5.114 4.320 -0.000 0.000 0.326 125 A C -2.360 175.238 177.584 0.024 0.000 1.172 125 A CA -1.542 50.515 52.037 0.033 0.000 0.821 125 A CB 0.462 19.549 19.000 0.146 0.000 1.166 125 A HN 0.425 nan 8.150 nan 0.000 0.493 126 P HA 0.091 nan 4.420 nan 0.000 0.261 126 P C 1.180 178.520 177.300 0.066 0.000 1.183 126 P CA 0.800 63.914 63.100 0.024 0.000 0.761 126 P CB 0.764 32.494 31.700 0.051 0.000 0.785 127 G N 1.740 110.565 108.800 0.042 0.000 2.453 127 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.215 127 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.215 127 G C 0.586 175.516 174.900 0.050 0.000 1.201 127 G CA 0.780 45.905 45.100 0.042 0.000 0.784 127 G HN 0.529 nan 8.290 nan 0.000 0.545 128 S N -1.482 114.246 115.700 0.046 0.000 2.923 128 S HA 0.273 4.743 4.470 -0.000 0.000 0.193 128 S C 0.432 175.056 174.600 0.041 0.000 0.775 128 S CA -0.028 58.200 58.200 0.047 0.000 1.205 128 S CB -0.122 63.099 63.200 0.036 0.000 1.330 128 S HN 0.720 nan 8.310 nan 0.000 0.555 129 A N 1.955 124.799 122.820 0.040 0.000 3.074 129 A HA 0.679 4.999 4.320 -0.000 0.000 0.251 129 A C 0.930 178.539 177.584 0.041 0.000 1.695 129 A CA 0.271 52.327 52.037 0.032 0.000 1.343 129 A CB -1.089 17.924 19.000 0.022 0.000 1.078 129 A HN 1.044 nan 8.150 nan 0.000 0.644 130 A N 1.148 123.995 122.820 0.044 0.000 2.494 130 A HA 0.055 4.375 4.320 -0.000 0.000 0.291 130 A C 1.444 179.055 177.584 0.045 0.000 0.951 130 A CA 1.091 53.157 52.037 0.048 0.000 1.099 130 A CB -0.328 18.693 19.000 0.035 0.000 0.783 130 A HN 0.962 nan 8.150 nan 0.000 0.433 131 Q N 0.789 120.624 119.800 0.060 0.000 2.049 131 Q HA -0.376 3.964 4.340 -0.000 0.000 0.174 131 Q C 1.393 177.416 176.000 0.039 0.000 2.917 131 Q CA 3.220 59.055 55.803 0.053 0.000 0.245 131 Q CB -2.022 26.740 28.738 0.040 0.000 0.250 131 Q HN 1.687 nan 8.270 nan 0.000 0.396 132 T N -0.491 114.080 114.554 0.029 0.000 11.216 132 T HA -0.362 3.988 4.350 -0.000 0.000 0.398 132 T C 0.785 175.494 174.700 0.016 0.000 1.598 132 T CA 3.520 65.631 62.100 0.019 0.000 2.576 132 T CB -1.334 67.542 68.868 0.014 0.000 2.740 132 T HN 0.785 nan 8.240 nan 0.000 0.942 133 N N -1.417 117.294 118.700 0.019 0.000 2.630 133 N HA 0.079 4.818 4.740 -0.000 0.000 0.379 133 N C 1.006 176.527 175.510 0.019 0.000 0.541 133 N CA 0.788 53.847 53.050 0.016 0.000 1.843 133 N CB -0.419 38.075 38.487 0.011 0.000 1.122 133 N HN 0.471 nan 8.380 nan 0.000 1.973 134 S N -2.018 113.693 115.700 0.018 0.000 3.102 134 S HA 0.438 4.908 4.470 -0.000 0.000 0.265 134 S C -0.138 174.477 174.600 0.024 0.000 1.072 134 S CA -0.314 57.899 58.200 0.021 0.000 0.946 134 S CB 0.427 63.635 63.200 0.015 0.000 0.901 134 S HN 0.179 nan 8.310 nan 0.000 0.437 135 M N 2.680 122.288 119.600 0.012 0.000 2.288 135 M HA 0.635 5.115 4.480 -0.000 0.000 0.334 135 M C -0.661 175.637 176.300 -0.003 0.000 1.150 135 M CA -0.511 54.790 55.300 0.002 0.000 1.118 135 M CB 1.159 33.752 32.600 -0.011 0.000 1.501 135 M HN 0.188 nan 8.290 nan 0.000 0.462 136 V N 0.669 120.568 119.914 -0.025 0.000 2.841 136 V HA 0.584 4.704 4.120 -0.000 0.000 0.310 136 V C -0.177 175.825 176.094 -0.154 0.000 1.090 136 V CA -0.834 61.430 62.300 -0.060 0.000 0.930 136 V CB 2.185 34.001 31.823 -0.012 0.000 1.014 136 V HN 0.946 nan 8.190 nan 0.000 0.425 137 T N 4.973 119.422 114.554 -0.175 0.000 2.807 137 T HA 0.810 5.160 4.350 -0.000 0.000 0.279 137 T C -0.809 173.713 174.700 -0.297 0.000 0.993 137 T CA -0.325 61.641 62.100 -0.224 0.000 0.970 137 T CB 0.836 69.629 68.868 -0.126 0.000 0.950 137 T HN 0.443 nan 8.240 nan 0.000 0.441 138 L N 2.844 123.826 121.223 -0.402 0.000 2.267 138 L HA 0.999 5.339 4.340 -0.000 0.000 0.264 138 L C 0.803 177.536 176.870 -0.228 0.000 1.021 138 L CA -1.284 53.322 54.840 -0.389 0.000 0.861 138 L CB 1.930 43.639 42.059 -0.584 0.000 1.443 138 L HN 0.936 nan 8.230 nan 0.000 0.475 139 G N -1.186 107.608 108.800 -0.011 0.000 2.559 139 G HA2 0.518 4.478 3.960 -0.000 0.000 0.291 139 G HA3 0.518 4.478 3.960 -0.000 0.000 0.291 139 G C -2.328 172.839 174.900 0.444 0.000 1.424 139 G CA -0.310 44.943 45.100 0.254 0.000 0.786 139 G HN 0.548 nan 8.290 nan 0.000 0.485 140 c N 0.092 118.957 118.600 0.441 0.000 2.446 140 c HA 0.582 5.152 4.570 -0.000 0.000 0.329 140 c C -0.446 173.745 174.090 0.168 0.000 1.166 140 c CA -0.598 55.868 56.329 0.228 0.000 1.341 140 c CB 0.491 42.995 42.510 -0.010 0.000 1.970 140 c HN 0.750 nan 8.230 nan 0.000 0.452 141 L N 5.530 126.849 121.223 0.160 0.000 2.261 141 L HA 0.535 4.875 4.340 -0.000 0.000 0.289 141 L C -0.201 176.728 176.870 0.097 0.000 1.059 141 L CA 0.376 55.314 54.840 0.163 0.000 0.816 141 L CB 0.984 43.182 42.059 0.232 0.000 1.191 141 L HN 0.545 nan 8.230 nan 0.000 0.431 142 V N 5.455 125.422 119.914 0.089 0.000 2.218 142 V HA 0.336 4.455 4.120 -0.000 0.000 0.261 142 V C 0.244 176.448 176.094 0.183 0.000 1.142 142 V CA -0.689 61.635 62.300 0.041 0.000 0.965 142 V CB 0.008 31.818 31.823 -0.022 0.000 1.190 142 V HN 0.699 nan 8.190 nan 0.000 0.478 143 K N 2.637 123.113 120.400 0.128 0.000 2.159 143 K HA 0.611 4.931 4.320 -0.000 0.000 0.266 143 K C 1.004 177.696 176.600 0.153 0.000 0.975 143 K CA 0.357 56.748 56.287 0.173 0.000 0.865 143 K CB 1.271 33.900 32.500 0.214 0.000 1.087 143 K HN 0.783 nan 8.250 nan 0.000 0.446 144 G N 2.913 111.782 108.800 0.116 0.000 2.137 144 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.237 144 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.237 144 G C -0.397 174.557 174.900 0.091 0.000 1.002 144 G CA 0.772 45.913 45.100 0.068 0.000 0.702 144 G HN 0.706 nan 8.290 nan 0.000 0.515 145 Y N -1.583 118.730 120.300 0.021 0.000 2.340 145 Y HA 0.838 5.388 4.550 -0.000 0.000 0.327 145 Y C -0.057 175.964 175.900 0.201 0.000 1.321 145 Y CA -2.467 55.603 58.100 -0.050 0.000 1.433 145 Y CB 0.942 39.197 38.460 -0.341 0.000 1.373 145 Y HN 0.569 nan 8.280 nan 0.000 0.538 146 F N 1.883 121.922 119.950 0.148 0.000 2.654 146 F HA 0.372 4.899 4.527 -0.000 0.000 0.315 146 F C -2.995 173.034 175.800 0.382 0.000 1.042 146 F CA -1.661 56.511 58.000 0.287 0.000 1.048 146 F CB 1.543 40.627 39.000 0.140 0.000 1.287 146 F HN 0.486 nan 8.300 nan 0.000 0.501 147 P HA 0.492 nan 4.420 nan 0.000 0.312 147 P C -1.220 176.089 177.300 0.015 0.000 1.308 147 P CA -0.226 62.617 63.100 -0.429 0.000 0.743 147 P CB 1.024 32.485 31.700 -0.397 0.000 1.364 148 A N -0.288 122.334 122.820 -0.330 0.000 2.256 148 A HA 0.751 5.071 4.320 -0.000 0.000 0.318 148 A C -1.942 175.585 177.584 -0.095 0.000 1.103 148 A CA -1.186 50.714 52.037 -0.228 0.000 0.860 148 A CB -0.720 17.863 19.000 -0.694 0.000 1.182 148 A HN 0.513 nan 8.150 nan 0.000 0.501 149 P HA 0.714 nan 4.420 nan 0.000 0.338 149 P C -1.179 176.109 177.300 -0.020 0.000 1.273 149 P CA -0.320 62.765 63.100 -0.025 0.000 0.778 149 P CB 1.192 32.857 31.700 -0.058 0.000 1.452 150 V N -5.056 114.784 119.914 -0.125 0.000 2.925 150 V HA 0.684 4.803 4.120 -0.000 0.000 0.311 150 V C -0.622 175.383 176.094 -0.149 0.000 1.104 150 V CA -0.478 61.689 62.300 -0.221 0.000 0.954 150 V CB 1.352 32.841 31.823 -0.556 0.000 1.022 150 V HN 0.497 nan 8.190 nan 0.000 0.427 151 T N 2.844 117.316 114.554 -0.136 0.000 2.824 151 T HA 0.741 5.091 4.350 -0.000 0.000 0.280 151 T C -0.592 174.022 174.700 -0.144 0.000 0.995 151 T CA -0.347 61.686 62.100 -0.111 0.000 1.009 151 T CB 1.505 70.319 68.868 -0.089 0.000 0.955 151 T HN 0.791 nan 8.240 nan 0.000 0.452 152 V N 3.867 123.698 119.914 -0.138 0.000 2.588 152 V HA 0.755 4.875 4.120 -0.000 0.000 0.304 152 V C 0.062 176.037 176.094 -0.199 0.000 1.042 152 V CA -0.840 61.332 62.300 -0.213 0.000 0.877 152 V CB 2.038 33.734 31.823 -0.212 0.000 0.996 152 V HN 1.118 nan 8.190 nan 0.000 0.425 153 T N 0.012 114.395 114.554 -0.285 0.000 2.896 153 T HA 0.730 5.080 4.350 -0.000 0.000 0.297 153 T C -1.447 173.070 174.700 -0.305 0.000 1.108 153 T CA -0.734 61.264 62.100 -0.170 0.000 1.004 153 T CB 1.819 70.640 68.868 -0.079 0.000 1.159 153 T HN 0.437 nan 8.240 nan 0.000 0.499 154 W N 0.761 122.050 121.300 -0.018 0.000 2.606 154 W HA 0.561 5.221 4.660 -0.000 0.000 0.332 154 W C 0.158 176.676 176.519 -0.003 0.000 1.052 154 W CA -0.512 56.827 57.345 -0.010 0.000 1.223 154 W CB 0.870 30.321 29.460 -0.015 0.000 1.383 154 W HN 0.762 nan 8.180 nan 0.000 0.524 155 N N 2.265 121.103 118.700 0.231 0.000 2.678 155 N HA -0.238 4.502 4.740 -0.000 0.000 0.268 155 N C 0.223 175.785 175.510 0.086 0.000 1.010 155 N CA 1.601 54.736 53.050 0.143 0.000 0.784 155 N CB -1.241 37.337 38.487 0.153 0.000 0.905 155 N HN 0.640 nan 8.380 nan 0.000 0.552 156 S N -2.063 113.664 115.700 0.046 0.000 3.364 156 S HA -0.232 4.238 4.470 -0.000 0.000 0.361 156 S C 1.463 176.078 174.600 0.025 0.000 1.107 156 S CA 2.170 60.381 58.200 0.019 0.000 1.029 156 S CB -1.321 61.888 63.200 0.015 0.000 0.912 156 S HN 1.306 nan 8.310 nan 0.000 0.513 157 G N -1.237 107.591 108.800 0.046 0.000 2.238 157 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 157 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 157 G C 0.916 175.847 174.900 0.050 0.000 0.996 157 G CA 0.602 45.727 45.100 0.042 0.000 0.632 157 G HN 0.658 nan 8.290 nan 0.000 0.503 158 S N -0.206 115.529 115.700 0.057 0.000 2.359 158 S HA 0.010 4.480 4.470 -0.000 0.000 0.223 158 S C 0.954 175.585 174.600 0.051 0.000 1.039 158 S CA 1.136 59.367 58.200 0.050 0.000 1.042 158 S CB -0.119 63.115 63.200 0.057 0.000 0.915 158 S HN 0.345 nan 8.310 nan 0.000 0.439 159 L N 1.648 122.920 121.223 0.081 0.000 2.315 159 L HA 0.315 4.655 4.340 -0.000 0.000 0.283 159 L C 0.761 177.671 176.870 0.067 0.000 1.089 159 L CA 0.465 55.341 54.840 0.060 0.000 0.833 159 L CB 0.953 43.053 42.059 0.069 0.000 1.170 159 L HN 0.050 nan 8.230 nan 0.000 0.442 160 S N -0.043 115.667 115.700 0.017 0.000 2.930 160 S HA 0.185 4.655 4.470 -0.000 0.000 0.253 160 S C 0.708 175.282 174.600 -0.043 0.000 1.083 160 S CA -0.176 58.027 58.200 0.005 0.000 0.836 160 S CB 0.441 63.642 63.200 0.001 0.000 0.814 160 S HN 0.541 nan 8.310 nan 0.000 0.467 161 S N 0.351 116.017 115.700 -0.057 0.000 2.617 161 S HA 0.509 4.979 4.470 -0.000 0.000 0.269 161 S C 0.888 175.412 174.600 -0.127 0.000 1.292 161 S CA 0.388 58.535 58.200 -0.088 0.000 1.010 161 S CB 0.937 64.099 63.200 -0.064 0.000 0.944 161 S HN 0.830 nan 8.310 nan 0.000 0.536 162 G N 0.647 109.348 108.800 -0.166 0.000 2.246 162 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.273 162 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.273 162 G C -0.308 174.441 174.900 -0.252 0.000 1.055 162 G CA 0.170 45.157 45.100 -0.187 0.000 0.851 162 G HN 0.665 nan 8.290 nan 0.000 0.500 163 V N -0.429 119.288 119.914 -0.329 0.000 2.735 163 V HA 0.695 4.815 4.120 -0.000 0.000 0.310 163 V C -0.284 175.557 176.094 -0.422 0.000 1.061 163 V CA -0.971 61.168 62.300 -0.268 0.000 0.913 163 V CB 2.231 34.000 31.823 -0.089 0.000 1.005 163 V HN 0.439 nan 8.190 nan 0.000 0.428 164 H N 0.959 119.976 119.070 -0.088 0.000 3.092 164 H HA 0.420 4.976 4.556 -0.000 0.000 0.308 164 H C -0.564 174.594 175.328 -0.282 0.000 1.047 164 H CA -0.325 55.554 56.048 -0.282 0.000 1.466 164 H CB 1.510 31.003 29.762 -0.448 0.000 1.597 164 H HN 0.591 nan 8.280 nan 0.000 0.512 165 T N 4.777 119.275 114.554 -0.094 0.000 2.910 165 T HA 0.185 4.535 4.350 -0.000 0.000 0.323 165 T C 0.041 174.707 174.700 -0.056 0.000 1.091 165 T CA -0.533 61.581 62.100 0.023 0.000 0.960 165 T CB -0.436 68.465 68.868 0.055 0.000 1.024 165 T HN 0.247 nan 8.240 nan 0.000 0.509 166 F N 3.797 123.821 119.950 0.123 0.000 2.553 166 F HA 0.262 4.789 4.527 -0.000 0.000 0.356 166 F C -1.581 174.271 175.800 0.086 0.000 1.142 166 F CA -2.159 55.898 58.000 0.094 0.000 1.322 166 F CB -0.220 38.829 39.000 0.082 0.000 1.126 166 F HN 0.316 nan 8.300 nan 0.000 0.599 167 P HA 0.088 nan 4.420 nan 0.000 0.265 167 P C -0.830 176.580 177.300 0.184 0.000 1.193 167 P CA -0.114 63.084 63.100 0.164 0.000 0.765 167 P CB 0.447 32.227 31.700 0.134 0.000 0.823 168 A N 3.445 126.362 122.820 0.162 0.000 2.498 168 A HA 0.257 4.577 4.320 -0.000 0.000 0.239 168 A C -0.077 177.615 177.584 0.181 0.000 1.068 168 A CA 0.077 52.227 52.037 0.187 0.000 0.766 168 A CB -0.022 19.084 19.000 0.176 0.000 1.003 168 A HN 0.396 nan 8.150 nan 0.000 0.497 169 V N 4.419 124.437 119.914 0.173 0.000 2.378 169 V HA 0.192 4.312 4.120 -0.000 0.000 0.288 169 V C -0.011 176.158 176.094 0.125 0.000 1.016 169 V CA -0.650 61.733 62.300 0.139 0.000 0.840 169 V CB 1.517 33.390 31.823 0.084 0.000 0.994 169 V HN 0.810 nan 8.190 nan 0.000 0.431 170 L N 7.048 128.340 121.223 0.116 0.000 2.385 170 L HA 0.408 4.748 4.340 -0.000 0.000 0.285 170 L C -0.118 176.685 176.870 -0.112 0.000 1.125 170 L CA 0.158 54.920 54.840 -0.130 0.000 0.890 170 L CB 0.695 42.609 42.059 -0.242 0.000 1.251 170 L HN 0.956 nan 8.230 nan 0.000 0.445 171 Q N 2.141 121.874 119.800 -0.111 0.000 2.333 171 Q HA 0.481 4.821 4.340 -0.000 0.000 0.267 171 Q C -0.023 175.923 176.000 -0.089 0.000 1.012 171 Q CA -0.702 55.058 55.803 -0.072 0.000 0.824 171 Q CB 1.532 30.250 28.738 -0.034 0.000 1.290 171 Q HN 0.477 nan 8.270 nan 0.000 0.449 172 S N 2.800 118.456 115.700 -0.074 0.000 3.436 172 S HA -0.209 4.260 4.470 -0.000 0.000 0.393 172 S C -0.059 174.478 174.600 -0.105 0.000 0.914 172 S CA 1.012 59.168 58.200 -0.074 0.000 1.317 172 S CB -1.464 61.704 63.200 -0.053 0.000 0.920 172 S HN 1.025 nan 8.310 nan 0.000 0.564 173 D N -1.355 118.967 120.400 -0.130 0.000 2.614 173 D HA -0.213 4.427 4.640 -0.000 0.000 0.182 173 D C -0.052 176.118 176.300 -0.216 0.000 1.067 173 D CA 2.276 56.165 54.000 -0.185 0.000 1.053 173 D CB -0.549 40.139 40.800 -0.187 0.000 1.117 173 D HN 0.680 nan 8.370 nan 0.000 0.438 174 L N -0.101 121.018 121.223 -0.174 0.000 2.370 174 L HA 0.457 4.797 4.340 -0.000 0.000 0.266 174 L C -0.371 176.351 176.870 -0.246 0.000 1.002 174 L CA -1.044 53.713 54.840 -0.138 0.000 0.818 174 L CB 1.487 43.502 42.059 -0.073 0.000 1.325 174 L HN -0.159 nan 8.230 nan 0.000 0.418 175 Y N 0.621 120.794 120.300 -0.211 0.000 2.335 175 Y HA 0.364 4.914 4.550 -0.000 0.000 0.331 175 Y C 0.675 176.220 175.900 -0.591 0.000 1.094 175 Y CA 0.047 57.859 58.100 -0.479 0.000 1.253 175 Y CB 1.546 39.485 38.460 -0.867 0.000 1.203 175 Y HN 0.385 nan 8.280 nan 0.000 0.508 176 T N 5.395 119.899 114.554 -0.084 0.000 2.893 176 T HA 0.734 5.084 4.350 -0.000 0.000 0.293 176 T C -1.584 173.221 174.700 0.174 0.000 1.027 176 T CA -0.683 61.451 62.100 0.056 0.000 0.988 176 T CB 0.680 69.584 68.868 0.059 0.000 1.043 176 T HN 0.691 nan 8.240 nan 0.000 0.461 177 L N 3.083 124.470 121.223 0.273 0.000 2.540 177 L HA 0.895 5.235 4.340 -0.000 0.000 0.256 177 L C -1.210 175.790 176.870 0.216 0.000 1.001 177 L CA -0.506 54.488 54.840 0.256 0.000 0.843 177 L CB 2.111 44.363 42.059 0.321 0.000 1.436 177 L HN 0.829 nan 8.230 nan 0.000 0.410 178 S N 1.169 117.009 115.700 0.235 0.000 2.627 178 S HA 0.858 5.328 4.470 -0.000 0.000 0.283 178 S C -0.981 173.864 174.600 0.409 0.000 1.127 178 S CA -0.496 57.852 58.200 0.246 0.000 0.863 178 S CB 1.797 65.085 63.200 0.146 0.000 1.121 178 S HN 0.887 nan 8.310 nan 0.000 0.479 179 S N 0.656 116.597 115.700 0.402 0.000 2.546 179 S HA 0.753 5.223 4.470 -0.000 0.000 0.272 179 S C -0.736 174.194 174.600 0.551 0.000 1.140 179 S CA -0.311 58.178 58.200 0.483 0.000 0.920 179 S CB 1.245 64.674 63.200 0.381 0.000 1.083 179 S HN 1.488 nan 8.310 nan 0.000 0.476 180 S N 2.511 118.479 115.700 0.446 0.000 2.689 180 S HA 0.922 5.391 4.470 -0.000 0.000 0.306 180 S C -0.760 173.766 174.600 -0.124 0.000 1.104 180 S CA -0.759 57.564 58.200 0.206 0.000 0.973 180 S CB 1.588 64.935 63.200 0.244 0.000 1.121 180 S HN 1.325 nan 8.310 nan 0.000 0.523 181 V N 0.601 120.249 119.914 -0.443 0.000 2.969 181 V HA 0.679 4.799 4.120 -0.000 0.000 0.304 181 V C -1.394 174.428 176.094 -0.453 0.000 1.192 181 V CA -0.161 61.736 62.300 -0.672 0.000 0.962 181 V CB 2.223 33.120 31.823 -1.543 0.000 1.045 181 V HN 1.187 nan 8.190 nan 0.000 0.428 182 T N 5.335 119.700 114.554 -0.315 0.000 2.841 182 T HA 0.810 5.160 4.350 -0.000 0.000 0.283 182 T C -0.674 173.921 174.700 -0.176 0.000 1.000 182 T CA -0.289 61.684 62.100 -0.211 0.000 0.977 182 T CB 1.518 70.316 68.868 -0.117 0.000 0.979 182 T HN 1.391 nan 8.240 nan 0.000 0.446 183 V N 0.206 120.041 119.914 -0.133 0.000 3.188 183 V HA 0.831 4.951 4.120 -0.000 0.000 0.305 183 V C -3.070 173.017 176.094 -0.013 0.000 1.232 183 V CA -3.003 59.257 62.300 -0.066 0.000 1.043 183 V CB 2.223 34.019 31.823 -0.045 0.000 1.068 183 V HN 0.621 nan 8.190 nan 0.000 0.439 184 P HA 0.166 nan 4.420 nan 0.000 0.271 184 P C 0.969 178.313 177.300 0.073 0.000 1.216 184 P CA 0.593 63.712 63.100 0.032 0.000 0.771 184 P CB 1.501 33.216 31.700 0.025 0.000 0.864 185 S N 1.636 117.382 115.700 0.077 0.000 2.462 185 S HA -0.191 4.279 4.470 -0.000 0.000 0.243 185 S C 1.714 176.372 174.600 0.096 0.000 1.003 185 S CA 1.557 59.825 58.200 0.115 0.000 0.970 185 S CB -1.326 61.926 63.200 0.087 0.000 0.762 185 S HN 0.620 nan 8.310 nan 0.000 0.510 186 S N 0.504 116.243 115.700 0.064 0.000 2.527 186 S HA 0.022 4.492 4.470 -0.000 0.000 0.222 186 S C 1.509 176.138 174.600 0.048 0.000 0.985 186 S CA 0.694 58.919 58.200 0.042 0.000 0.921 186 S CB -0.693 62.523 63.200 0.027 0.000 0.772 186 S HN 0.568 nan 8.310 nan 0.000 0.529 187 T N -0.431 114.173 114.554 0.083 0.000 3.039 187 T HA 0.196 4.546 4.350 -0.000 0.000 0.250 187 T C -0.171 174.619 174.700 0.149 0.000 1.052 187 T CA 0.098 62.253 62.100 0.093 0.000 1.125 187 T CB -0.070 68.852 68.868 0.090 0.000 0.908 187 T HN 0.645 nan 8.240 nan 0.000 0.473 188 W N 3.162 124.458 121.300 -0.007 0.000 2.736 188 W HA 0.446 5.105 4.660 -0.000 0.000 0.335 188 W C -2.345 174.174 176.519 -0.000 0.000 1.059 188 W CA -2.344 55.000 57.345 -0.002 0.000 1.226 188 W CB 1.785 31.239 29.460 -0.010 0.000 1.416 188 W HN -0.245 nan 8.180 nan 0.000 0.505 189 P HA -0.087 nan 4.420 nan 0.000 0.249 189 P C 1.239 178.194 177.300 -0.574 0.000 1.229 189 P CA 1.278 63.502 63.100 -1.460 0.000 0.788 189 P CB 0.215 30.965 31.700 -1.584 0.000 1.072 190 S N -0.077 115.450 115.700 -0.288 0.000 2.368 190 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 190 S C 1.159 175.701 174.600 -0.097 0.000 1.044 190 S CA 0.998 59.109 58.200 -0.149 0.000 1.062 190 S CB -1.005 62.151 63.200 -0.074 0.000 0.931 190 S HN 0.287 nan 8.310 nan 0.000 0.440 191 E N 0.566 120.742 120.200 -0.039 0.000 3.188 191 E HA 0.415 4.765 4.350 -0.000 0.000 0.262 191 E C -0.763 175.866 176.600 0.049 0.000 1.341 191 E CA -0.322 56.090 56.400 0.020 0.000 1.140 191 E CB 0.377 30.114 29.700 0.062 0.000 1.306 191 E HN 0.101 nan 8.360 nan 0.000 0.694 192 T N 1.098 115.714 114.554 0.104 0.000 2.864 192 T HA 0.293 4.643 4.350 -0.000 0.000 0.310 192 T C -0.703 174.131 174.700 0.225 0.000 1.040 192 T CA -0.488 61.705 62.100 0.155 0.000 0.977 192 T CB 0.680 69.609 68.868 0.101 0.000 0.976 192 T HN 0.087 nan 8.240 nan 0.000 0.459 193 V N 4.335 124.460 119.914 0.351 0.000 2.432 193 V HA 0.573 4.693 4.120 -0.000 0.000 0.275 193 V C 0.413 176.711 176.094 0.340 0.000 1.043 193 V CA -0.293 62.203 62.300 0.326 0.000 0.925 193 V CB 1.330 33.306 31.823 0.256 0.000 0.985 193 V HN 0.898 nan 8.190 nan 0.000 0.466 194 T N 3.554 118.310 114.554 0.336 0.000 2.952 194 T HA 0.375 4.724 4.350 -0.000 0.000 0.305 194 T C -0.370 174.399 174.700 0.114 0.000 1.064 194 T CA -0.489 61.747 62.100 0.227 0.000 1.008 194 T CB 1.318 70.254 68.868 0.113 0.000 1.078 194 T HN 0.978 nan 8.240 nan 0.000 0.459 195 c N 2.602 121.054 118.600 -0.247 0.000 2.365 195 c HA 0.800 5.370 4.570 -0.000 0.000 0.351 195 c C -0.112 173.723 174.090 -0.426 0.000 1.240 195 c CA -1.113 54.713 56.329 -0.839 0.000 2.062 195 c CB -0.872 40.702 42.510 -1.560 0.000 2.387 195 c HN 0.916 nan 8.230 nan 0.000 0.537 196 N N 1.569 120.042 118.700 -0.379 0.000 2.518 196 N HA 0.505 5.245 4.740 -0.000 0.000 0.254 196 N C -0.927 174.435 175.510 -0.246 0.000 0.979 196 N CA -0.470 52.445 53.050 -0.226 0.000 0.930 196 N CB 1.876 40.281 38.487 -0.137 0.000 1.152 196 N HN 0.817 nan 8.380 nan 0.000 0.505 197 V N 1.287 121.067 119.914 -0.224 0.000 2.459 197 V HA 0.898 5.018 4.120 -0.000 0.000 0.295 197 V C -0.572 175.430 176.094 -0.152 0.000 1.029 197 V CA -0.506 61.667 62.300 -0.211 0.000 0.874 197 V CB 0.978 32.653 31.823 -0.246 0.000 0.985 197 V HN 0.746 nan 8.190 nan 0.000 0.438 198 A N 5.129 127.869 122.820 -0.134 0.000 2.337 198 A HA 0.732 5.052 4.320 -0.000 0.000 0.331 198 A C -0.591 176.960 177.584 -0.055 0.000 1.137 198 A CA -0.563 51.422 52.037 -0.086 0.000 0.807 198 A CB 1.038 19.991 19.000 -0.079 0.000 1.250 198 A HN 1.207 nan 8.150 nan 0.000 0.468 199 H N 2.611 121.596 119.070 -0.141 0.000 2.808 199 H HA 0.261 4.817 4.556 -0.000 0.000 0.268 199 H C -2.438 172.846 175.328 -0.074 0.000 1.306 199 H CA -1.624 54.341 56.048 -0.138 0.000 1.565 199 H CB 1.604 31.286 29.762 -0.133 0.000 1.632 199 H HN 0.366 nan 8.280 nan 0.000 0.525 200 P HA -0.213 nan 4.420 nan 0.000 0.218 200 P C 1.420 178.530 177.300 -0.316 0.000 1.154 200 P CA 2.269 65.232 63.100 -0.229 0.000 0.872 200 P CB 0.190 31.797 31.700 -0.156 0.000 0.790 201 A N -0.448 122.043 122.820 -0.549 0.000 2.019 201 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 201 A C 2.111 179.516 177.584 -0.298 0.000 1.164 201 A CA 2.130 53.923 52.037 -0.407 0.000 0.644 201 A CB -1.252 17.534 19.000 -0.356 0.000 0.805 201 A HN 0.372 nan 8.150 nan 0.000 0.449 202 S N -2.239 113.225 115.700 -0.394 0.000 2.540 202 S HA 0.253 4.723 4.470 -0.000 0.000 0.218 202 S C 0.573 175.152 174.600 -0.034 0.000 0.977 202 S CA 0.713 58.887 58.200 -0.043 0.000 0.918 202 S CB -0.275 63.071 63.200 0.244 0.000 0.806 202 S HN 0.783 nan 8.310 nan 0.000 0.496 203 S N 0.748 116.393 115.700 -0.092 0.000 3.581 203 S HA -0.132 4.338 4.470 -0.000 0.000 0.354 203 S C 0.102 174.686 174.600 -0.027 0.000 1.059 203 S CA 1.012 59.179 58.200 -0.055 0.000 1.060 203 S CB -2.357 60.823 63.200 -0.034 0.000 0.908 203 S HN 0.758 nan 8.310 nan 0.000 0.475 204 T N 1.636 116.180 114.554 -0.016 0.000 2.912 204 T HA 0.679 5.029 4.350 -0.000 0.000 0.288 204 T C -0.359 174.333 174.700 -0.015 0.000 1.030 204 T CA -0.705 61.397 62.100 0.004 0.000 1.020 204 T CB 1.793 70.689 68.868 0.047 0.000 1.056 204 T HN 0.154 nan 8.240 nan 0.000 0.480 205 K N 2.401 122.784 120.400 -0.028 0.000 2.635 205 K HA 0.472 4.792 4.320 -0.000 0.000 0.266 205 K C -2.087 174.482 176.600 -0.052 0.000 1.033 205 K CA -0.424 55.834 56.287 -0.050 0.000 0.919 205 K CB 1.771 34.242 32.500 -0.049 0.000 1.289 205 K HN 0.504 nan 8.250 nan 0.000 0.463 206 V N 2.809 122.679 119.914 -0.072 0.000 2.914 206 V HA 0.623 4.743 4.120 -0.000 0.000 0.314 206 V C -1.508 174.534 176.094 -0.088 0.000 1.084 206 V CA -0.568 61.692 62.300 -0.068 0.000 0.963 206 V CB 2.076 33.861 31.823 -0.065 0.000 1.025 206 V HN 0.741 nan 8.190 nan 0.000 0.432 207 D N 3.582 123.944 120.400 -0.064 0.000 2.248 207 D HA 0.523 5.163 4.640 -0.000 0.000 0.246 207 D C -1.038 175.237 176.300 -0.042 0.000 1.027 207 D CA -0.414 53.547 54.000 -0.065 0.000 0.853 207 D CB 2.042 42.821 40.800 -0.035 0.000 1.243 207 D HN 0.465 nan 8.370 nan 0.000 0.462 208 K N 1.395 121.769 120.400 -0.044 0.000 2.572 208 K HA 0.159 4.479 4.320 -0.000 0.000 0.244 208 K C -0.652 175.991 176.600 0.071 0.000 0.965 208 K CA -0.659 55.633 56.287 0.008 0.000 0.943 208 K CB 0.890 33.385 32.500 -0.008 0.000 1.154 208 K HN 0.160 nan 8.250 nan 0.000 0.447 209 K N 5.253 125.710 120.400 0.095 0.000 2.447 209 K HA 0.084 4.404 4.320 -0.000 0.000 0.281 209 K C -0.289 176.428 176.600 0.196 0.000 1.031 209 K CA -0.259 56.117 56.287 0.148 0.000 1.019 209 K CB 0.395 32.967 32.500 0.119 0.000 0.918 209 K HN 0.531 nan 8.250 nan 0.000 0.476 210 I N 6.410 127.146 120.570 0.278 0.000 2.278 210 I HA 0.053 4.223 4.170 -0.000 0.000 0.296 210 I C 0.054 176.437 176.117 0.443 0.000 1.121 210 I CA -0.385 61.102 61.300 0.312 0.000 1.267 210 I CB 0.219 38.372 38.000 0.255 0.000 1.447 210 I HN 0.286 nan 8.210 nan 0.000 0.509 211 V N 9.033 129.136 119.914 0.315 0.000 2.649 211 V HA 0.209 4.329 4.120 -0.000 0.000 0.292 211 V C -1.889 174.407 176.094 0.338 0.000 1.055 211 V CA -1.430 61.030 62.300 0.267 0.000 1.023 211 V CB 0.719 32.634 31.823 0.152 0.000 0.992 211 V HN 0.548 nan 8.190 nan 0.000 0.480 212 P HA 0.143 nan 4.420 nan 0.000 0.266 212 P C -0.122 177.273 177.300 0.158 0.000 1.215 212 P CA -0.121 63.089 63.100 0.184 0.000 0.763 212 P CB 0.264 31.871 31.700 -0.155 0.000 0.806 213 R N 3.399 124.020 120.500 0.202 0.000 2.570 213 R HA -0.013 4.327 4.340 -0.000 0.000 0.277 213 R C -0.116 176.232 176.300 0.081 0.000 1.039 213 R CA -0.096 56.080 56.100 0.126 0.000 1.065 213 R CB 0.100 30.472 30.300 0.120 0.000 0.964 213 R HN 0.458 nan 8.270 nan 0.000 0.428 214 D N 3.693 124.128 120.400 0.058 0.000 2.422 214 D HA 0.058 4.698 4.640 -0.000 0.000 0.283 214 D C 0.185 176.505 176.300 0.034 0.000 1.428 214 D CA 1.281 55.303 54.000 0.037 0.000 1.117 214 D CB -0.194 40.624 40.800 0.030 0.000 1.120 214 D HN 0.642 nan 8.370 nan 0.000 0.543 215 C N 0.000 119.319 119.300 0.032 0.000 2.653 215 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 215 C CA 0.000 nan 59.018 nan 0.000 1.963 215 C CB 0.000 nan 27.740 nan 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568