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 3lrs_1_H DATA FIRST_RESID 1 DATA SEQUENCE QEQLVESGGG VVQPGGSLRL ScLASGFTFH KYGMHWVRQA PGKGLEWVAL DATA SEQUENCE IDDGMRKYHS DSMWGRVTIS RDNSKNTLYL QLKVEDTAMF FcAREAGGPM DATA SEQUENCE DVWGKGTTVT VSSASTKGPS VFPLAPSSKX XXGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKR VEP 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 0.000 176.064 176.000 0.106 0.000 1.003 1 Q CA 0.000 55.844 55.803 0.069 0.000 1.022 1 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 2 E N 1.790 122.063 120.200 0.122 0.000 2.406 2 E HA 0.030 4.384 4.350 0.006 0.000 0.258 2 E C -0.656 176.038 176.600 0.155 0.000 1.043 2 E CA 0.519 57.037 56.400 0.196 0.000 0.929 2 E CB 0.463 30.171 29.700 0.013 0.000 0.969 2 E HN 0.224 nan 8.360 nan 0.000 0.462 3 Q N 3.741 123.680 119.800 0.232 0.000 2.345 3 Q HA 0.501 4.844 4.340 0.006 0.000 0.275 3 Q C -1.832 174.262 176.000 0.157 0.000 1.063 3 Q CA -0.712 55.179 55.803 0.146 0.000 0.819 3 Q CB 1.121 29.910 28.738 0.086 0.000 1.356 3 Q HN 0.481 nan 8.270 nan 0.000 0.418 4 L N 3.164 124.452 121.223 0.108 0.000 2.386 4 L HA 0.743 5.086 4.340 0.006 0.000 0.271 4 L C -0.901 176.001 176.870 0.054 0.000 0.993 4 L CA -1.209 53.668 54.840 0.062 0.000 0.819 4 L CB 2.221 44.307 42.059 0.045 0.000 1.294 4 L HN 0.564 nan 8.230 nan 0.000 0.414 5 V N -0.746 119.181 119.914 0.022 0.000 2.443 5 V HA 0.566 4.689 4.120 0.006 0.000 0.293 5 V C -0.429 175.696 176.094 0.052 0.000 1.021 5 V CA -0.666 61.662 62.300 0.047 0.000 0.848 5 V CB 1.378 33.223 31.823 0.036 0.000 0.998 5 V HN 0.717 nan 8.190 nan 0.000 0.424 6 E N 3.598 123.858 120.200 0.101 0.000 2.383 6 E HA 0.667 5.021 4.350 0.006 0.000 0.264 6 E C 0.279 176.958 176.600 0.131 0.000 1.050 6 E CA 0.241 56.739 56.400 0.165 0.000 0.896 6 E CB 1.260 31.108 29.700 0.246 0.000 0.982 6 E HN 1.172 nan 8.360 nan 0.000 0.424 7 S N 0.055 115.840 115.700 0.141 0.000 2.547 7 S HA 0.722 5.195 4.470 0.006 0.000 0.270 7 S C 0.408 175.058 174.600 0.083 0.000 1.150 7 S CA -0.371 57.884 58.200 0.093 0.000 0.850 7 S CB 1.706 64.946 63.200 0.067 0.000 1.118 7 S HN 0.914 nan 8.310 nan 0.000 0.461 8 G N 0.189 109.019 108.800 0.050 0.000 2.260 8 G HA2 0.122 4.086 3.960 0.006 0.000 0.179 8 G HA3 0.122 4.086 3.960 0.006 0.000 0.179 8 G C 0.702 175.600 174.900 -0.004 0.000 1.002 8 G CA 0.163 45.277 45.100 0.023 0.000 0.677 8 G HN 1.492 nan 8.290 nan 0.000 0.486 9 G N -0.263 108.543 108.800 0.009 0.000 2.583 9 G HA2 0.703 4.666 3.960 0.006 0.000 0.275 9 G HA3 0.703 4.666 3.960 0.006 0.000 0.275 9 G C 0.815 175.729 174.900 0.024 0.000 1.342 9 G CA 1.260 46.365 45.100 0.009 0.000 1.030 9 G HN 1.907 nan 8.290 nan 0.000 0.520 10 G N -3.230 105.595 108.800 0.041 0.000 2.334 10 G HA2 0.322 4.285 3.960 0.006 0.000 0.315 10 G HA3 0.322 4.285 3.960 0.006 0.000 0.315 10 G C -1.149 173.792 174.900 0.069 0.000 1.284 10 G CA -0.235 44.896 45.100 0.053 0.000 0.985 10 G HN 1.220 nan 8.290 nan 0.000 0.504 11 V N 0.781 120.749 119.914 0.090 0.000 2.461 11 V HA 0.593 4.716 4.120 0.006 0.000 0.275 11 V C 0.951 177.085 176.094 0.068 0.000 1.047 11 V CA 0.199 62.571 62.300 0.120 0.000 0.955 11 V CB 0.575 32.517 31.823 0.198 0.000 0.988 11 V HN 1.478 nan 8.190 nan 0.000 0.471 12 V N 2.474 122.415 119.914 0.045 0.000 3.126 12 V HA 0.670 4.794 4.120 0.006 0.000 0.314 12 V C -0.792 175.295 176.094 -0.012 0.000 1.138 12 V CA -1.025 61.279 62.300 0.008 0.000 1.034 12 V CB 2.208 34.025 31.823 -0.010 0.000 1.075 12 V HN 0.658 nan 8.190 nan 0.000 0.442 13 Q N 1.105 120.890 119.800 -0.026 0.000 2.256 13 Q HA 0.516 4.860 4.340 0.006 0.000 0.257 13 Q C -2.665 173.312 176.000 -0.039 0.000 0.936 13 Q CA -1.957 53.821 55.803 -0.042 0.000 0.903 13 Q CB 1.794 30.508 28.738 -0.040 0.000 1.263 13 Q HN 0.568 nan 8.270 nan 0.000 0.440 14 P HA -0.026 nan 4.420 nan 0.000 0.267 14 P C 0.792 178.071 177.300 -0.034 0.000 1.201 14 P CA 0.957 64.034 63.100 -0.038 0.000 0.775 14 P CB 0.425 32.098 31.700 -0.044 0.000 0.854 15 G N 0.668 109.451 108.800 -0.029 0.000 2.347 15 G HA2 -0.213 3.751 3.960 0.006 0.000 0.247 15 G HA3 -0.213 3.751 3.960 0.006 0.000 0.247 15 G C 0.709 175.590 174.900 -0.031 0.000 1.037 15 G CA 0.168 45.251 45.100 -0.029 0.000 0.622 15 G HN 0.919 nan 8.290 nan 0.000 0.521 16 G N 0.057 108.837 108.800 -0.033 0.000 2.651 16 G HA2 0.631 4.594 3.960 0.006 0.000 0.260 16 G HA3 0.631 4.594 3.960 0.006 0.000 0.260 16 G C 0.467 175.341 174.900 -0.043 0.000 1.216 16 G CA 1.088 46.166 45.100 -0.036 0.000 0.913 16 G HN 1.639 nan 8.290 nan 0.000 0.535 17 S N -1.552 114.119 115.700 -0.048 0.000 2.739 17 S HA 0.815 5.289 4.470 0.006 0.000 0.306 17 S C -0.865 173.691 174.600 -0.073 0.000 1.115 17 S CA -0.759 57.404 58.200 -0.062 0.000 0.985 17 S CB 1.952 65.116 63.200 -0.060 0.000 1.133 17 S HN 1.128 nan 8.310 nan 0.000 0.541 18 L N -0.067 121.097 121.223 -0.098 0.000 2.653 18 L HA 0.650 4.994 4.340 0.006 0.000 0.257 18 L C -1.315 175.471 176.870 -0.139 0.000 0.969 18 L CA -0.455 54.318 54.840 -0.112 0.000 0.869 18 L CB 2.166 44.145 42.059 -0.133 0.000 1.439 18 L HN 0.973 nan 8.230 nan 0.000 0.414 19 R N 3.998 124.430 120.500 -0.113 0.000 2.451 19 R HA 0.731 5.074 4.340 0.006 0.000 0.307 19 R C -1.604 174.648 176.300 -0.080 0.000 0.965 19 R CA -0.568 55.471 56.100 -0.102 0.000 0.865 19 R CB 0.904 31.172 30.300 -0.053 0.000 1.174 19 R HN 0.750 nan 8.270 nan 0.000 0.455 20 L N 2.297 123.410 121.223 -0.184 0.000 2.421 20 L HA 0.533 4.876 4.340 0.006 0.000 0.263 20 L C -0.104 176.830 176.870 0.106 0.000 1.122 20 L CA -0.731 54.023 54.840 -0.143 0.000 0.804 20 L CB 1.805 43.579 42.059 -0.475 0.000 1.150 20 L HN 0.651 nan 8.230 nan 0.000 0.457 21 S N -0.136 115.701 115.700 0.229 0.000 2.549 21 S HA 0.423 4.896 4.470 0.006 0.000 0.280 21 S C -1.258 173.496 174.600 0.256 0.000 1.109 21 S CA -0.573 57.760 58.200 0.221 0.000 0.905 21 S CB 2.070 65.332 63.200 0.104 0.000 1.081 21 S HN 0.669 nan 8.310 nan 0.000 0.477 22 c N 3.703 122.354 118.600 0.085 0.000 2.369 22 c HA 0.704 5.277 4.570 0.006 0.000 0.322 22 c C -0.492 173.485 174.090 -0.189 0.000 1.258 22 c CA -0.651 55.641 56.329 -0.061 0.000 1.487 22 c CB -0.625 41.722 42.510 -0.272 0.000 2.165 22 c HN 0.943 nan 8.230 nan 0.000 0.483 23 L N 6.480 127.609 121.223 -0.158 0.000 2.280 23 L HA 0.733 5.077 4.340 0.006 0.000 0.287 23 L C 0.375 177.095 176.870 -0.250 0.000 1.023 23 L CA 0.060 54.762 54.840 -0.229 0.000 0.819 23 L CB 1.130 43.104 42.059 -0.142 0.000 1.212 23 L HN 0.897 nan 8.230 nan 0.000 0.420 24 A N 3.712 126.267 122.820 -0.443 0.000 2.256 24 A HA 0.899 5.222 4.320 0.006 0.000 0.318 24 A C -0.451 176.891 177.584 -0.404 0.000 1.103 24 A CA 0.118 51.912 52.037 -0.405 0.000 0.860 24 A CB 1.256 19.874 19.000 -0.637 0.000 1.182 24 A HN 0.837 nan 8.150 nan 0.000 0.501 25 S N -1.993 113.483 115.700 -0.374 0.000 2.622 25 S HA 0.559 5.033 4.470 0.006 0.000 0.275 25 S C 0.217 174.730 174.600 -0.145 0.000 1.112 25 S CA 0.198 58.227 58.200 -0.285 0.000 0.837 25 S CB 0.549 63.668 63.200 -0.135 0.000 1.082 25 S HN 2.684 nan 8.310 nan 0.000 0.456 26 G N 0.238 108.994 108.800 -0.074 0.000 2.159 26 G HA2 0.012 3.975 3.960 0.006 0.000 0.256 26 G HA3 0.012 3.975 3.960 0.006 0.000 0.256 26 G C -0.156 174.885 174.900 0.235 0.000 0.977 26 G CA 0.798 45.953 45.100 0.091 0.000 0.652 26 G HN 2.169 nan 8.290 nan 0.000 0.531 27 F N -2.355 117.628 119.950 0.055 0.000 2.744 27 F HA 0.620 5.150 4.527 0.004 0.000 0.311 27 F C 0.004 175.899 175.800 0.157 0.000 1.144 27 F CA -0.838 57.221 58.000 0.098 0.000 0.938 27 F CB 0.297 39.334 39.000 0.061 0.000 1.292 27 F HN 0.379 nan 8.300 nan 0.000 0.444 28 T N 0.874 115.617 114.554 0.314 0.000 2.840 28 T HA 0.108 4.462 4.350 0.006 0.000 0.276 28 T C 0.677 175.499 174.700 0.203 0.000 0.912 28 T CA -0.219 61.963 62.100 0.136 0.000 1.116 28 T CB -0.325 68.535 68.868 -0.013 0.000 0.895 28 T HN 0.617 nan 8.240 nan 0.000 0.570 29 F N 4.059 123.971 119.950 -0.064 0.000 2.043 29 F HA -0.234 4.300 4.527 0.011 0.000 0.297 29 F C 2.534 178.407 175.800 0.121 0.000 1.121 29 F CA 2.030 60.062 58.000 0.053 0.000 1.199 29 F CB -0.517 38.435 39.000 -0.081 0.000 0.968 29 F HN 0.845 nan 8.300 nan 0.000 0.478 30 H N -0.416 118.673 119.070 0.030 0.000 2.566 30 H HA -0.059 4.499 4.556 0.004 0.000 0.285 30 H C 1.287 176.533 175.328 -0.137 0.000 1.041 30 H CA 1.211 57.192 56.048 -0.112 0.000 1.207 30 H CB -0.773 28.981 29.762 -0.014 0.000 1.353 30 H HN 0.373 nan 8.280 nan 0.000 0.604 31 K N -0.217 119.882 120.400 -0.501 0.000 2.367 31 K HA 0.130 4.453 4.320 0.006 0.000 0.194 31 K C -0.671 175.575 176.600 -0.590 0.000 1.027 31 K CA -0.046 55.915 56.287 -0.543 0.000 1.075 31 K CB 0.568 32.642 32.500 -0.709 0.000 0.845 31 K HN 0.158 nan 8.250 nan 0.000 0.529 32 Y N -0.132 120.063 120.300 -0.176 0.000 2.446 32 Y HA 0.411 4.966 4.550 0.008 0.000 0.345 32 Y C 0.814 176.585 175.900 -0.215 0.000 0.984 32 Y CA -1.349 56.656 58.100 -0.160 0.000 1.058 32 Y CB 1.542 39.929 38.460 -0.121 0.000 1.220 32 Y HN -0.085 nan 8.280 nan 0.000 0.455 33 G N 2.842 111.627 108.800 -0.025 0.000 2.594 33 G HA2 0.448 4.411 3.960 0.006 0.000 0.243 33 G HA3 0.448 4.411 3.960 0.006 0.000 0.243 33 G C -0.618 174.170 174.900 -0.186 0.000 1.229 33 G CA -0.496 44.525 45.100 -0.132 0.000 0.843 33 G HN 0.366 nan 8.290 nan 0.000 0.578 34 M N 1.133 120.577 119.600 -0.260 0.000 2.386 34 M HA 0.353 4.836 4.480 0.006 0.000 0.293 34 M C -0.677 175.418 176.300 -0.342 0.000 1.120 34 M CA -0.626 54.527 55.300 -0.246 0.000 0.909 34 M CB 2.129 34.658 32.600 -0.117 0.000 1.661 34 M HN 0.611 nan 8.290 nan 0.000 0.452 35 H N -0.158 118.818 119.070 -0.157 0.000 2.676 35 H HA 0.503 5.063 4.556 0.006 0.000 0.352 35 H C -1.369 173.811 175.328 -0.246 0.000 1.193 35 H CA -0.437 55.568 56.048 -0.072 0.000 1.243 35 H CB 1.771 31.570 29.762 0.061 0.000 1.751 35 H HN 0.637 nan 8.280 nan 0.000 0.567 36 W N 0.532 121.900 121.300 0.114 0.000 2.666 36 W HA 0.487 5.149 4.660 0.005 0.000 0.334 36 W C -0.821 175.747 176.519 0.081 0.000 1.051 36 W CA -0.530 56.883 57.345 0.114 0.000 1.224 36 W CB 1.742 31.277 29.460 0.125 0.000 1.405 36 W HN 0.138 nan 8.180 nan 0.000 0.513 37 V N 3.629 123.796 119.914 0.421 0.000 2.709 37 V HA 0.575 4.698 4.120 0.006 0.000 0.308 37 V C -0.204 176.099 176.094 0.350 0.000 1.062 37 V CA -1.241 61.268 62.300 0.348 0.000 0.901 37 V CB 1.716 33.766 31.823 0.378 0.000 1.003 37 V HN 0.611 nan 8.190 nan 0.000 0.425 38 R N 3.210 123.779 120.500 0.116 0.000 2.856 38 R HA 0.849 5.193 4.340 0.006 0.000 0.258 38 R C -0.858 175.424 176.300 -0.030 0.000 1.066 38 R CA -0.840 55.118 56.100 -0.236 0.000 1.045 38 R CB 1.985 31.862 30.300 -0.705 0.000 1.178 38 R HN 0.639 nan 8.270 nan 0.000 0.499 39 Q N 1.597 121.329 119.800 -0.113 0.000 2.526 39 Q HA 0.381 4.724 4.340 0.006 0.000 0.238 39 Q C -1.421 174.559 176.000 -0.033 0.000 0.866 39 Q CA -0.482 55.339 55.803 0.030 0.000 0.801 39 Q CB 1.924 30.799 28.738 0.228 0.000 1.380 39 Q HN 0.897 nan 8.270 nan 0.000 0.446 40 A N 4.246 127.050 122.820 -0.027 0.000 2.492 40 A HA 0.400 4.724 4.320 0.006 0.000 0.236 40 A C -2.229 175.371 177.584 0.027 0.000 1.078 40 A CA -0.777 51.257 52.037 -0.005 0.000 0.773 40 A CB -0.294 18.712 19.000 0.011 0.000 1.023 40 A HN 0.573 nan 8.150 nan 0.000 0.504 41 P HA 0.233 nan 4.420 nan 0.000 0.261 41 P C 0.833 178.168 177.300 0.057 0.000 1.203 41 P CA 1.845 64.980 63.100 0.058 0.000 0.767 41 P CB 0.246 31.990 31.700 0.073 0.000 0.785 42 G N 1.853 110.689 108.800 0.059 0.000 2.153 42 G HA2 -0.235 3.728 3.960 0.006 0.000 0.252 42 G HA3 -0.235 3.728 3.960 0.006 0.000 0.252 42 G C 0.299 175.225 174.900 0.045 0.000 0.994 42 G CA 0.121 45.253 45.100 0.053 0.000 0.698 42 G HN 0.454 nan 8.290 nan 0.000 0.521 43 K N -0.215 120.211 120.400 0.044 0.000 2.380 43 K HA 0.759 5.082 4.320 0.006 0.000 0.243 43 K C 1.014 177.639 176.600 0.041 0.000 1.071 43 K CA -0.101 56.209 56.287 0.039 0.000 0.942 43 K CB 0.028 32.550 32.500 0.037 0.000 1.324 43 K HN 0.375 nan 8.250 nan 0.000 0.517 44 G N 0.115 108.938 108.800 0.038 0.000 2.547 44 G HA2 0.441 4.404 3.960 0.006 0.000 0.291 44 G HA3 0.441 4.404 3.960 0.006 0.000 0.291 44 G C -0.134 174.801 174.900 0.058 0.000 1.211 44 G CA -0.721 44.401 45.100 0.037 0.000 0.950 44 G HN 0.267 nan 8.290 nan 0.000 0.504 45 L N -0.324 120.933 121.223 0.057 0.000 2.467 45 L HA 0.374 4.718 4.340 0.006 0.000 0.270 45 L C 0.439 177.382 176.870 0.122 0.000 1.205 45 L CA 0.224 55.126 54.840 0.104 0.000 0.828 45 L CB 0.872 42.983 42.059 0.088 0.000 1.101 45 L HN 0.598 nan 8.230 nan 0.000 0.479 46 E N 1.400 121.697 120.200 0.162 0.000 2.307 46 E HA 0.119 4.473 4.350 0.006 0.000 0.280 46 E C -1.736 175.000 176.600 0.228 0.000 0.900 46 E CA -0.732 55.766 56.400 0.164 0.000 0.790 46 E CB 1.195 30.953 29.700 0.096 0.000 1.261 46 E HN 0.449 nan 8.360 nan 0.000 0.405 47 W N 5.524 126.870 121.300 0.078 0.000 2.238 47 W HA 0.286 4.948 4.660 0.004 0.000 0.321 47 W C -0.372 176.224 176.519 0.129 0.000 1.293 47 W CA 0.038 57.441 57.345 0.096 0.000 1.204 47 W CB 1.185 30.680 29.460 0.058 0.000 1.167 47 W HN 0.410 nan 8.180 nan 0.000 0.553 48 V N 4.088 123.630 119.914 -0.619 0.000 2.948 48 V HA 0.526 4.649 4.120 0.006 0.000 0.234 48 V C 0.516 176.056 176.094 -0.923 0.000 1.205 48 V CA 0.781 62.780 62.300 -0.503 0.000 1.234 48 V CB -0.297 31.500 31.823 -0.043 0.000 1.020 48 V HN 0.701 nan 8.190 nan 0.000 0.491 49 A N 0.031 122.276 122.820 -0.959 0.000 2.608 49 A HA 0.767 5.091 4.320 0.006 0.000 0.292 49 A C -2.236 175.277 177.584 -0.117 0.000 1.066 49 A CA -0.318 51.334 52.037 -0.643 0.000 0.676 49 A CB 1.898 20.773 19.000 -0.208 0.000 1.277 49 A HN 0.265 nan 8.150 nan 0.000 0.413 50 L N 1.446 122.758 121.223 0.148 0.000 2.401 50 L HA 0.926 5.270 4.340 0.006 0.000 0.266 50 L C -0.855 176.084 176.870 0.114 0.000 0.991 50 L CA -0.398 54.537 54.840 0.157 0.000 0.818 50 L CB 1.532 43.740 42.059 0.249 0.000 1.321 50 L HN 0.946 nan 8.230 nan 0.000 0.413 51 I N 1.271 121.851 120.570 0.017 0.000 3.660 51 I HA 0.435 4.608 4.170 0.006 0.000 0.287 51 I C 0.155 176.278 176.117 0.009 0.000 1.142 51 I CA -0.419 60.918 61.300 0.062 0.000 1.121 51 I CB 1.790 39.828 38.000 0.063 0.000 1.373 51 I HN 0.853 nan 8.210 nan 0.000 0.473 52 D N 0.062 120.419 120.400 -0.072 0.000 2.120 52 D HA -0.165 4.479 4.640 0.006 0.000 0.202 52 D C 1.012 177.263 176.300 -0.081 0.000 0.972 52 D CA 1.497 55.427 54.000 -0.117 0.000 0.837 52 D CB -0.613 40.114 40.800 -0.121 0.000 0.989 52 D HN 0.625 nan 8.370 nan 0.000 0.469 53 D N -1.330 119.053 120.400 -0.028 0.000 2.339 53 D HA 0.196 4.840 4.640 0.006 0.000 0.217 53 D C 1.680 177.989 176.300 0.015 0.000 1.050 53 D CA 0.491 54.492 54.000 0.002 0.000 0.856 53 D CB -0.141 40.665 40.800 0.010 0.000 0.922 53 D HN 0.377 nan 8.370 nan 0.000 0.518 54 G N 0.425 109.233 108.800 0.013 0.000 2.155 54 G HA2 -0.363 3.600 3.960 0.006 0.000 0.257 54 G HA3 -0.363 3.600 3.960 0.006 0.000 0.257 54 G C 0.849 175.773 174.900 0.040 0.000 0.983 54 G CA 0.590 45.713 45.100 0.038 0.000 0.676 54 G HN 0.389 nan 8.290 nan 0.000 0.528 55 M N -0.810 118.807 119.600 0.027 0.000 2.502 55 M HA 0.206 4.690 4.480 0.006 0.000 0.243 55 M C 1.171 177.473 176.300 0.003 0.000 1.130 55 M CA 0.559 55.870 55.300 0.018 0.000 1.055 55 M CB 0.383 32.991 32.600 0.014 0.000 1.457 55 M HN 0.157 nan 8.290 nan 0.000 0.488 56 R N 0.887 121.393 120.500 0.010 0.000 2.476 56 R HA 0.460 4.803 4.340 0.006 0.000 0.305 56 R C -1.025 175.252 176.300 -0.038 0.000 0.965 56 R CA -0.450 55.623 56.100 -0.044 0.000 0.867 56 R CB 1.899 32.205 30.300 0.009 0.000 1.176 56 R HN 0.031 nan 8.270 nan 0.000 0.447 57 K N 2.509 122.806 120.400 -0.173 0.000 2.259 57 K HA 0.481 4.804 4.320 0.006 0.000 0.249 57 K C -1.202 175.191 176.600 -0.345 0.000 0.942 57 K CA -0.736 55.480 56.287 -0.118 0.000 0.816 57 K CB 2.046 34.535 32.500 -0.018 0.000 1.155 57 K HN 0.410 nan 8.250 nan 0.000 0.428 58 Y N 0.284 120.505 120.300 -0.133 0.000 2.421 58 Y HA 0.357 4.905 4.550 -0.002 0.000 0.339 58 Y C -0.417 175.372 175.900 -0.185 0.000 0.996 58 Y CA -1.088 57.026 58.100 0.023 0.000 1.046 58 Y CB 1.843 40.441 38.460 0.229 0.000 1.226 58 Y HN 0.588 nan 8.280 nan 0.000 0.445 59 H N -0.608 118.613 119.070 0.252 0.000 2.797 59 H HA 0.447 5.007 4.556 0.006 0.000 0.372 59 H C -0.673 174.697 175.328 0.069 0.000 1.168 59 H CA -1.133 54.916 56.048 0.002 0.000 1.163 59 H CB 1.973 31.722 29.762 -0.022 0.000 1.778 59 H HN 0.551 nan 8.280 nan 0.000 0.551 60 S N 0.492 116.182 115.700 -0.015 0.000 2.549 60 S HA -0.026 4.447 4.470 0.006 0.000 0.279 60 S C 0.582 175.182 174.600 0.000 0.000 1.321 60 S CA -0.630 57.639 58.200 0.116 0.000 1.054 60 S CB 0.311 63.516 63.200 0.007 0.000 0.899 60 S HN 0.614 nan 8.310 nan 0.000 0.497 61 D N 3.043 123.429 120.400 -0.024 0.000 2.309 61 D HA -0.079 4.565 4.640 0.006 0.000 0.212 61 D C 1.702 177.625 176.300 -0.628 0.000 0.968 61 D CA 1.346 55.220 54.000 -0.211 0.000 0.882 61 D CB -0.210 40.504 40.800 -0.142 0.000 0.918 61 D HN 0.681 nan 8.370 nan 0.000 0.503 62 S N -0.541 114.832 115.700 -0.546 0.000 2.575 62 S HA 0.062 4.535 4.470 0.006 0.000 0.215 62 S C 1.627 175.775 174.600 -0.753 0.000 0.966 62 S CA -0.144 57.546 58.200 -0.849 0.000 0.911 62 S CB 0.107 63.106 63.200 -0.335 0.000 0.780 62 S HN -0.002 nan 8.310 nan 0.000 0.514 63 M N -0.183 119.152 119.600 -0.441 0.000 2.556 63 M HA 0.234 4.718 4.480 0.006 0.000 0.245 63 M C -0.102 176.181 176.300 -0.029 0.000 1.128 63 M CA -0.012 55.191 55.300 -0.162 0.000 1.069 63 M CB -1.599 30.961 32.600 -0.066 0.000 1.469 63 M HN 0.589 nan 8.290 nan 0.000 0.494 64 W N 0.900 122.212 121.300 0.020 0.000 4.551 64 W HA -0.224 4.440 4.660 0.007 0.000 0.343 64 W C 1.232 177.738 176.519 -0.021 0.000 1.269 64 W CA 0.294 57.642 57.345 0.006 0.000 0.799 64 W CB -2.500 26.963 29.460 0.005 0.000 2.352 64 W HN 0.572 nan 8.180 nan 0.000 1.462 65 G N -1.269 107.574 108.800 0.073 0.000 2.157 65 G HA2 -0.387 3.577 3.960 0.006 0.000 0.248 65 G HA3 -0.387 3.577 3.960 0.006 0.000 0.248 65 G C 1.046 175.920 174.900 -0.043 0.000 0.979 65 G CA 0.306 45.395 45.100 -0.018 0.000 0.650 65 G HN 0.449 nan 8.290 nan 0.000 0.529 66 R N -0.369 120.132 120.500 0.003 0.000 2.275 66 R HA 0.283 4.627 4.340 0.006 0.000 0.199 66 R C 1.220 177.482 176.300 -0.063 0.000 0.989 66 R CA 1.154 57.249 56.100 -0.008 0.000 1.016 66 R CB 0.296 30.623 30.300 0.045 0.000 0.918 66 R HN 0.799 nan 8.270 nan 0.000 0.473 67 V N -1.709 118.144 119.914 -0.102 0.000 2.628 67 V HA 0.560 4.683 4.120 0.006 0.000 0.306 67 V C -0.521 175.456 176.094 -0.195 0.000 1.045 67 V CA -0.652 61.580 62.300 -0.114 0.000 0.905 67 V CB 2.156 33.946 31.823 -0.056 0.000 0.997 67 V HN -0.134 nan 8.190 nan 0.000 0.436 68 T N 6.445 120.946 114.554 -0.088 0.000 2.840 68 T HA 0.553 4.906 4.350 0.006 0.000 0.287 68 T C -0.390 174.411 174.700 0.167 0.000 0.991 68 T CA -0.113 61.996 62.100 0.015 0.000 0.964 68 T CB 1.379 70.228 68.868 -0.031 0.000 0.954 68 T HN 0.910 nan 8.240 nan 0.000 0.438 69 I N 3.240 124.043 120.570 0.389 0.000 2.577 69 I HA 0.722 4.895 4.170 0.006 0.000 0.300 69 I C -0.017 176.252 176.117 0.254 0.000 0.990 69 I CA 0.073 61.546 61.300 0.289 0.000 1.283 69 I CB 0.961 39.126 38.000 0.276 0.000 1.411 69 I HN 0.857 nan 8.210 nan 0.000 0.515 70 S N 6.412 122.289 115.700 0.296 0.000 2.636 70 S HA 0.718 5.191 4.470 0.006 0.000 0.268 70 S C -1.072 173.751 174.600 0.372 0.000 1.159 70 S CA -1.060 57.302 58.200 0.269 0.000 0.815 70 S CB 2.028 65.355 63.200 0.211 0.000 1.130 70 S HN 0.958 nan 8.310 nan 0.000 0.471 71 R N -0.102 120.603 120.500 0.342 0.000 2.734 71 R HA 0.723 5.066 4.340 0.006 0.000 0.271 71 R C -2.394 174.127 176.300 0.367 0.000 1.021 71 R CA -0.754 55.578 56.100 0.386 0.000 0.893 71 R CB 1.280 31.749 30.300 0.280 0.000 1.244 71 R HN 0.581 nan 8.270 nan 0.000 0.464 72 D N 0.454 121.090 120.400 0.392 0.000 2.473 72 D HA 0.261 4.905 4.640 0.006 0.000 0.253 72 D C -0.470 176.011 176.300 0.302 0.000 1.233 72 D CA -0.543 53.641 54.000 0.307 0.000 0.908 72 D CB 1.440 42.441 40.800 0.333 0.000 1.170 72 D HN 0.535 nan 8.370 nan 0.000 0.558 73 N N 0.838 119.699 118.700 0.267 0.000 2.459 73 N HA -0.119 4.624 4.740 0.006 0.000 0.181 73 N C 1.736 177.367 175.510 0.202 0.000 1.046 73 N CA 0.616 53.855 53.050 0.315 0.000 0.904 73 N CB 0.164 38.775 38.487 0.208 0.000 0.964 73 N HN 0.470 nan 8.380 nan 0.000 0.444 74 S N 0.350 116.127 115.700 0.128 0.000 2.406 74 S HA 0.021 4.495 4.470 0.006 0.000 0.228 74 S C 1.413 176.048 174.600 0.057 0.000 1.020 74 S CA 0.661 58.905 58.200 0.073 0.000 0.965 74 S CB -0.018 63.215 63.200 0.056 0.000 0.798 74 S HN 0.188 nan 8.310 nan 0.000 0.488 75 K N 0.753 121.194 120.400 0.068 0.000 2.374 75 K HA 0.265 4.588 4.320 0.006 0.000 0.196 75 K C -0.340 176.202 176.600 -0.097 0.000 1.023 75 K CA -0.037 56.256 56.287 0.011 0.000 1.103 75 K CB -0.042 32.491 32.500 0.054 0.000 0.848 75 K HN 0.176 nan 8.250 nan 0.000 0.528 76 N N 1.755 120.397 118.700 -0.097 0.000 2.714 76 N HA -0.142 4.602 4.740 0.006 0.000 0.252 76 N C -1.379 173.614 175.510 -0.862 0.000 1.014 76 N CA 1.143 53.899 53.050 -0.490 0.000 0.735 76 N CB -1.154 37.072 38.487 -0.435 0.000 0.924 76 N HN 0.116 nan 8.380 nan 0.000 0.540 77 T N 0.143 114.404 114.554 -0.489 0.000 2.886 77 T HA 0.616 4.970 4.350 0.006 0.000 0.292 77 T C -0.412 174.140 174.700 -0.247 0.000 1.012 77 T CA -0.615 61.209 62.100 -0.460 0.000 0.982 77 T CB 2.170 70.793 68.868 -0.409 0.000 1.018 77 T HN 0.191 nan 8.240 nan 0.000 0.451 78 L N 3.195 124.271 121.223 -0.245 0.000 2.334 78 L HA 0.784 5.127 4.340 0.006 0.000 0.273 78 L C -1.803 175.017 176.870 -0.084 0.000 1.013 78 L CA -0.436 54.414 54.840 0.018 0.000 0.816 78 L CB 0.985 43.111 42.059 0.110 0.000 1.278 78 L HN 0.630 nan 8.230 nan 0.000 0.431 79 Y N 3.900 124.477 120.300 0.461 0.000 2.545 79 Y HA 0.716 5.268 4.550 0.005 0.000 0.348 79 Y C -0.999 175.075 175.900 0.291 0.000 1.002 79 Y CA -0.800 57.522 58.100 0.370 0.000 1.039 79 Y CB 2.061 40.622 38.460 0.169 0.000 1.271 79 Y HN 0.558 nan 8.280 nan 0.000 0.467 80 L N 2.368 123.576 121.223 -0.024 0.000 2.410 80 L HA 0.620 4.963 4.340 0.006 0.000 0.270 80 L C -1.264 175.418 176.870 -0.314 0.000 0.983 80 L CA -0.436 54.141 54.840 -0.439 0.000 0.822 80 L CB 2.083 43.281 42.059 -1.436 0.000 1.285 80 L HN 0.741 nan 8.230 nan 0.000 0.409 81 Q N 4.030 123.711 119.800 -0.198 0.000 2.365 81 Q HA 0.886 5.229 4.340 0.006 0.000 0.269 81 Q C -2.011 173.887 176.000 -0.170 0.000 1.061 81 Q CA -0.401 55.303 55.803 -0.165 0.000 0.816 81 Q CB 1.786 30.467 28.738 -0.096 0.000 1.325 81 Q HN 0.789 nan 8.270 nan 0.000 0.446 82 L N 2.183 123.395 121.223 -0.020 0.000 2.653 82 L HA 0.602 4.946 4.340 0.006 0.000 0.257 82 L C -1.330 175.538 176.870 -0.004 0.000 0.969 82 L CA -0.823 54.010 54.840 -0.011 0.000 0.869 82 L CB 2.682 44.727 42.059 -0.023 0.000 1.439 82 L HN 0.636 nan 8.230 nan 0.000 0.414 83 K N 0.202 120.609 120.400 0.011 0.000 2.482 83 K HA 0.428 4.752 4.320 0.006 0.000 0.257 83 K C 0.256 176.863 176.600 0.012 0.000 0.969 83 K CA -0.905 55.387 56.287 0.008 0.000 0.842 83 K CB 2.667 35.179 32.500 0.020 0.000 1.359 83 K HN 0.199 nan 8.250 nan 0.000 0.441 84 V N 1.326 121.237 119.914 -0.005 0.000 2.469 84 V HA -0.220 3.903 4.120 0.006 0.000 0.251 84 V C 1.088 177.190 176.094 0.012 0.000 1.064 84 V CA 1.868 64.163 62.300 -0.009 0.000 1.066 84 V CB -0.517 31.285 31.823 -0.035 0.000 0.667 84 V HN 0.708 nan 8.190 nan 0.000 0.461 85 E N -0.165 120.049 120.200 0.022 0.000 2.516 85 E HA -0.094 4.260 4.350 0.006 0.000 0.199 85 E C 1.432 178.070 176.600 0.063 0.000 1.069 85 E CA 0.393 56.815 56.400 0.038 0.000 0.876 85 E CB -0.204 29.522 29.700 0.044 0.000 0.843 85 E HN 0.590 nan 8.360 nan 0.000 0.530 86 D N -0.053 120.392 120.400 0.076 0.000 2.346 86 D HA -0.017 4.626 4.640 0.006 0.000 0.206 86 D C 0.061 176.453 176.300 0.154 0.000 1.001 86 D CA 0.370 54.445 54.000 0.124 0.000 0.871 86 D CB 0.153 41.025 40.800 0.120 0.000 0.943 86 D HN 0.041 nan 8.370 nan 0.000 0.518 87 T N 1.722 116.338 114.554 0.104 0.000 2.800 87 T HA 0.304 4.658 4.350 0.006 0.000 0.283 87 T C 0.197 174.947 174.700 0.083 0.000 0.999 87 T CA 0.302 62.466 62.100 0.107 0.000 1.176 87 T CB 0.442 69.350 68.868 0.066 0.000 0.973 87 T HN 0.184 nan 8.240 nan 0.000 0.519 88 A N 4.007 126.884 122.820 0.096 0.000 2.522 88 A HA 0.607 4.931 4.320 0.006 0.000 0.291 88 A C -0.858 176.702 177.584 -0.040 0.000 1.039 88 A CA -0.921 51.094 52.037 -0.037 0.000 0.643 88 A CB 0.965 19.828 19.000 -0.227 0.000 1.310 88 A HN 0.750 nan 8.150 nan 0.000 0.436 89 M N 0.385 119.898 119.600 -0.146 0.000 2.274 89 M HA 0.717 5.201 4.480 0.006 0.000 0.344 89 M C -1.724 174.328 176.300 -0.413 0.000 1.161 89 M CA -0.030 55.149 55.300 -0.201 0.000 1.126 89 M CB 0.406 32.831 32.600 -0.293 0.000 1.522 89 M HN 0.539 nan 8.290 nan 0.000 0.461 90 F N 3.789 123.595 119.950 -0.241 0.000 2.460 90 F HA 0.470 5.000 4.527 0.005 0.000 0.341 90 F C -1.228 174.581 175.800 0.015 0.000 1.130 90 F CA -0.321 57.666 58.000 -0.022 0.000 0.962 90 F CB 1.072 40.114 39.000 0.070 0.000 1.171 90 F HN 0.363 nan 8.300 nan 0.000 0.436 91 F N 2.584 122.814 119.950 0.467 0.000 2.421 91 F HA 0.475 5.005 4.527 0.005 0.000 0.337 91 F C 0.332 176.250 175.800 0.198 0.000 1.105 91 F CA -1.062 57.149 58.000 0.351 0.000 1.049 91 F CB 1.136 40.382 39.000 0.409 0.000 1.139 91 F HN 0.394 nan 8.300 nan 0.000 0.479 92 c N 3.305 121.958 118.600 0.089 0.000 2.365 92 c HA 0.945 5.519 4.570 0.006 0.000 0.351 92 c C -0.252 173.652 174.090 -0.310 0.000 1.240 92 c CA -0.175 55.883 56.329 -0.451 0.000 2.062 92 c CB -0.536 41.596 42.510 -0.630 0.000 2.387 92 c HN 0.986 nan 8.230 nan 0.000 0.537 93 A N 5.386 127.946 122.820 -0.434 0.000 2.549 93 A HA 0.769 5.093 4.320 0.006 0.000 0.297 93 A C -0.917 176.472 177.584 -0.324 0.000 1.061 93 A CA -0.671 51.011 52.037 -0.591 0.000 0.690 93 A CB 1.047 19.313 19.000 -1.224 0.000 1.287 93 A HN 1.011 nan 8.150 nan 0.000 0.402 94 R N 0.545 120.837 120.500 -0.347 0.000 2.404 94 R HA 0.439 4.782 4.340 0.006 0.000 0.291 94 R C -0.570 175.646 176.300 -0.140 0.000 1.025 94 R CA -0.307 55.636 56.100 -0.262 0.000 0.991 94 R CB 0.891 30.892 30.300 -0.498 0.000 1.053 94 R HN 0.745 nan 8.270 nan 0.000 0.479 95 E N 3.102 123.274 120.200 -0.047 0.000 1.996 95 E HA 0.233 4.586 4.350 0.006 0.000 0.280 95 E C -0.887 175.722 176.600 0.015 0.000 1.092 95 E CA -0.291 56.153 56.400 0.072 0.000 0.862 95 E CB 0.916 30.631 29.700 0.025 0.000 1.066 95 E HN 0.652 nan 8.360 nan 0.000 0.396 96 A N 3.714 126.514 122.820 -0.034 0.000 2.587 96 A HA 0.454 4.777 4.320 0.006 0.000 0.235 96 A C 0.678 178.318 177.584 0.094 0.000 1.044 96 A CA 0.908 52.932 52.037 -0.021 0.000 0.754 96 A CB -0.047 18.932 19.000 -0.034 0.000 0.968 96 A HN 0.770 nan 8.150 nan 0.000 0.509 97 G N -0.347 108.576 108.800 0.206 0.000 2.576 97 G HA2 0.756 4.720 3.960 0.006 0.000 0.290 97 G HA3 0.756 4.720 3.960 0.006 0.000 0.290 97 G C -0.525 174.434 174.900 0.098 0.000 1.442 97 G CA 0.219 45.399 45.100 0.133 0.000 0.792 97 G HN 1.855 nan 8.290 nan 0.000 0.491 98 G N -1.319 107.482 108.800 0.001 0.000 2.608 98 G HA2 0.611 4.574 3.960 0.006 0.000 0.291 98 G HA3 0.611 4.574 3.960 0.006 0.000 0.291 98 G C -2.705 172.169 174.900 -0.044 0.000 1.425 98 G CA -0.772 44.314 45.100 -0.023 0.000 0.787 98 G HN 0.392 nan 8.290 nan 0.000 0.484 99 P HA -0.021 nan 4.420 nan 0.000 0.281 99 P C 0.282 177.566 177.300 -0.026 0.000 1.349 99 P CA 0.722 63.800 63.100 -0.036 0.000 0.742 99 P CB -0.346 31.338 31.700 -0.026 0.000 1.202 100 M N 0.783 120.350 119.600 -0.054 0.000 2.108 100 M HA 0.076 4.560 4.480 0.006 0.000 0.347 100 M C 1.027 177.352 176.300 0.041 0.000 1.326 100 M CA 0.057 55.278 55.300 -0.131 0.000 1.126 100 M CB 0.708 33.075 32.600 -0.390 0.000 1.606 100 M HN -0.159 nan 8.290 nan 0.000 0.462 101 D N 1.533 121.893 120.400 -0.067 0.000 2.379 101 D HA 0.097 4.741 4.640 0.006 0.000 0.208 101 D C -0.259 176.036 176.300 -0.008 0.000 1.065 101 D CA 0.295 54.290 54.000 -0.010 0.000 0.848 101 D CB 0.396 41.146 40.800 -0.083 0.000 0.949 101 D HN 0.303 nan 8.370 nan 0.000 0.509 102 V N 0.619 120.460 119.914 -0.122 0.000 2.623 102 V HA 0.455 4.579 4.120 0.006 0.000 0.304 102 V C -1.467 174.549 176.094 -0.130 0.000 1.054 102 V CA -0.895 61.359 62.300 -0.076 0.000 0.882 102 V CB 1.699 33.364 31.823 -0.263 0.000 1.002 102 V HN 0.019 nan 8.190 nan 0.000 0.424 103 W N 1.800 123.058 121.300 -0.070 0.000 2.844 103 W HA 0.781 5.446 4.660 0.008 0.000 0.340 103 W C 0.514 177.053 176.519 0.033 0.000 1.093 103 W CA -0.579 56.750 57.345 -0.028 0.000 1.212 103 W CB 2.004 31.413 29.460 -0.085 0.000 1.422 103 W HN 0.776 nan 8.180 nan 0.000 0.515 104 G N 1.290 110.284 108.800 0.323 0.000 2.502 104 G HA2 0.462 4.426 3.960 0.006 0.000 0.305 104 G HA3 0.462 4.426 3.960 0.006 0.000 0.305 104 G C -1.126 174.027 174.900 0.422 0.000 1.190 104 G CA -0.864 44.406 45.100 0.283 0.000 0.933 104 G HN 0.260 nan 8.290 nan 0.000 0.503 105 K N 0.789 121.373 120.400 0.307 0.000 2.292 105 K HA 0.444 4.768 4.320 0.006 0.000 0.290 105 K C 0.944 177.690 176.600 0.244 0.000 1.083 105 K CA -0.025 56.463 56.287 0.335 0.000 0.918 105 K CB 0.078 32.697 32.500 0.199 0.000 1.089 105 K HN 0.547 nan 8.250 nan 0.000 0.473 106 G N 1.919 110.810 108.800 0.152 0.000 2.744 106 G HA2 0.027 3.991 3.960 0.006 0.000 0.257 106 G HA3 0.027 3.991 3.960 0.006 0.000 0.257 106 G C -0.559 174.310 174.900 -0.052 0.000 1.244 106 G CA -0.291 44.716 45.100 -0.156 0.000 0.916 106 G HN 0.603 nan 8.290 nan 0.000 0.564 107 T N -1.433 113.136 114.554 0.025 0.000 2.859 107 T HA 0.559 4.913 4.350 0.006 0.000 0.281 107 T C 0.435 175.181 174.700 0.076 0.000 1.005 107 T CA -0.127 62.013 62.100 0.067 0.000 1.025 107 T CB 0.737 69.671 68.868 0.110 0.000 0.977 107 T HN 0.853 nan 8.240 nan 0.000 0.458 108 T N 1.751 116.343 114.554 0.063 0.000 2.806 108 T HA 0.627 4.981 4.350 0.006 0.000 0.290 108 T C -0.344 174.425 174.700 0.115 0.000 0.966 108 T CA -0.696 61.456 62.100 0.086 0.000 1.060 108 T CB 0.889 69.793 68.868 0.060 0.000 0.927 108 T HN 0.383 nan 8.240 nan 0.000 0.485 109 V N 3.983 124.001 119.914 0.174 0.000 2.357 109 V HA 0.446 4.569 4.120 0.006 0.000 0.284 109 V C 0.224 176.403 176.094 0.141 0.000 1.018 109 V CA -0.690 61.693 62.300 0.139 0.000 0.841 109 V CB 1.620 33.526 31.823 0.139 0.000 0.991 109 V HN 1.118 nan 8.190 nan 0.000 0.437 110 T N 4.704 119.332 114.554 0.123 0.000 2.788 110 T HA 0.407 4.760 4.350 0.006 0.000 0.296 110 T C -0.225 174.549 174.700 0.124 0.000 1.009 110 T CA -0.280 61.908 62.100 0.147 0.000 0.949 110 T CB 1.271 70.260 68.868 0.202 0.000 0.946 110 T HN 0.308 nan 8.240 nan 0.000 0.453 111 V N 3.812 123.777 119.914 0.085 0.000 2.334 111 V HA 0.637 4.760 4.120 0.006 0.000 0.267 111 V C 0.192 176.280 176.094 -0.009 0.000 1.040 111 V CA -0.172 62.149 62.300 0.034 0.000 0.866 111 V CB 0.985 32.820 31.823 0.021 0.000 1.019 111 V HN 0.881 nan 8.190 nan 0.000 0.468 112 S N 2.813 118.474 115.700 -0.065 0.000 2.533 112 S HA 0.361 4.835 4.470 0.006 0.000 0.271 112 S C 0.656 175.104 174.600 -0.254 0.000 1.143 112 S CA 0.063 58.136 58.200 -0.211 0.000 0.891 112 S CB 2.136 65.075 63.200 -0.435 0.000 1.105 112 S HN 0.868 nan 8.310 nan 0.000 0.468 113 S N 2.383 117.940 115.700 -0.239 0.000 2.631 113 S HA 0.493 4.966 4.470 0.006 0.000 0.217 113 S C 0.620 175.086 174.600 -0.224 0.000 0.958 113 S CA 0.096 58.186 58.200 -0.183 0.000 0.920 113 S CB -0.140 62.987 63.200 -0.122 0.000 0.776 113 S HN 0.985 nan 8.310 nan 0.000 0.517 114 A N 1.518 124.094 122.820 -0.405 0.000 2.295 114 A HA 0.769 5.093 4.320 0.006 0.000 0.318 114 A C 1.011 178.436 177.584 -0.265 0.000 1.134 114 A CA -0.170 51.649 52.037 -0.363 0.000 0.827 114 A CB 1.106 19.823 19.000 -0.472 0.000 1.136 114 A HN 0.464 nan 8.150 nan 0.000 0.493 115 S N 0.537 116.204 115.700 -0.054 0.000 2.582 115 S HA 0.266 4.740 4.470 0.006 0.000 0.159 115 S C 0.344 175.082 174.600 0.230 0.000 0.918 115 S CA 0.772 59.015 58.200 0.072 0.000 1.287 115 S CB -0.291 62.943 63.200 0.057 0.000 0.667 115 S HN 0.671 nan 8.310 nan 0.000 0.462 116 T N 2.214 116.893 114.554 0.207 0.000 2.991 116 T HA 0.536 4.889 4.350 0.006 0.000 0.347 116 T C -0.955 173.898 174.700 0.255 0.000 1.122 116 T CA -0.477 61.794 62.100 0.286 0.000 1.062 116 T CB 1.074 70.068 68.868 0.210 0.000 1.043 116 T HN 0.340 nan 8.240 nan 0.000 0.491 117 K N 2.483 123.057 120.400 0.290 0.000 2.234 117 K HA 0.613 4.936 4.320 0.006 0.000 0.277 117 K C 0.633 177.273 176.600 0.066 0.000 1.038 117 K CA -0.365 56.023 56.287 0.168 0.000 0.888 117 K CB 0.609 33.202 32.500 0.155 0.000 1.091 117 K HN 0.581 nan 8.250 nan 0.000 0.467 118 G N 4.639 113.457 108.800 0.029 0.000 2.467 118 G HA2 0.317 4.280 3.960 0.006 0.000 0.257 118 G HA3 0.317 4.280 3.960 0.006 0.000 0.257 118 G C -2.409 172.434 174.900 -0.095 0.000 1.227 118 G CA -1.205 43.847 45.100 -0.080 0.000 0.835 118 G HN 0.526 nan 8.290 nan 0.000 0.556 119 P HA 0.278 nan 4.420 nan 0.000 0.277 119 P C -0.199 177.050 177.300 -0.085 0.000 1.240 119 P CA -0.446 62.611 63.100 -0.072 0.000 0.798 119 P CB 1.306 32.903 31.700 -0.171 0.000 0.979 120 S N 0.476 116.136 115.700 -0.067 0.000 2.562 120 S HA 0.368 4.842 4.470 0.006 0.000 0.275 120 S C -0.215 174.183 174.600 -0.337 0.000 1.281 120 S CA -0.438 57.602 58.200 -0.266 0.000 1.045 120 S CB 0.284 63.312 63.200 -0.286 0.000 0.962 120 S HN 0.159 nan 8.310 nan 0.000 0.503 121 V N 4.596 124.213 119.914 -0.494 0.000 2.349 121 V HA 0.429 4.552 4.120 0.006 0.000 0.284 121 V C -1.119 174.726 176.094 -0.416 0.000 1.014 121 V CA -0.559 61.547 62.300 -0.323 0.000 0.826 121 V CB 0.217 31.919 31.823 -0.201 0.000 1.009 121 V HN 0.725 nan 8.190 nan 0.000 0.431 122 F N 5.737 125.697 119.950 0.017 0.000 2.421 122 F HA 0.616 5.146 4.527 0.006 0.000 0.337 122 F C -2.216 173.607 175.800 0.039 0.000 1.105 122 F CA -2.896 55.119 58.000 0.026 0.000 1.049 122 F CB 1.535 40.552 39.000 0.029 0.000 1.139 122 F HN 0.276 nan 8.300 nan 0.000 0.479 123 P HA 0.241 nan 4.420 nan 0.000 0.287 123 P C -0.805 176.591 177.300 0.161 0.000 1.281 123 P CA -0.251 62.948 63.100 0.164 0.000 0.781 123 P CB 0.695 32.474 31.700 0.132 0.000 0.903 124 L N 2.600 123.919 121.223 0.159 0.000 2.328 124 L HA 0.445 4.788 4.340 0.006 0.000 0.280 124 L C 0.939 177.870 176.870 0.102 0.000 1.111 124 L CA -0.642 54.268 54.840 0.117 0.000 0.909 124 L CB -0.016 42.109 42.059 0.110 0.000 1.277 124 L HN 0.357 nan 8.230 nan 0.000 0.433 125 A N 5.828 128.697 122.820 0.083 0.000 2.386 125 A HA 0.531 4.855 4.320 0.006 0.000 0.248 125 A C -2.107 175.502 177.584 0.042 0.000 1.082 125 A CA -1.109 50.971 52.037 0.072 0.000 0.789 125 A CB -0.238 18.802 19.000 0.066 0.000 1.025 125 A HN 0.438 nan 8.150 nan 0.000 0.490 126 P HA 0.126 nan 4.420 nan 0.000 0.271 126 P C 0.080 177.386 177.300 0.011 0.000 1.233 126 P CA 0.089 63.191 63.100 0.004 0.000 0.764 126 P CB 0.659 32.355 31.700 -0.008 0.000 0.825 127 S N 2.148 117.850 115.700 0.004 0.000 2.614 127 S HA 0.201 4.674 4.470 0.006 0.000 0.265 127 S C 0.192 174.795 174.600 0.004 0.000 1.303 127 S CA -0.644 57.559 58.200 0.005 0.000 1.000 127 S CB -0.090 63.110 63.200 -0.000 0.000 0.935 127 S HN 0.362 nan 8.310 nan 0.000 0.551 128 S N 2.420 118.123 115.700 0.006 0.000 2.571 128 S HA 0.133 4.606 4.470 0.006 0.000 0.297 128 S C 0.264 174.865 174.600 0.002 0.000 1.234 128 S CA -0.231 57.972 58.200 0.005 0.000 1.120 128 S CB -0.460 62.743 63.200 0.006 0.000 0.923 128 S HN 0.599 nan 8.310 nan 0.000 0.504 134 G N -1.077 107.721 108.800 -0.003 0.000 2.651 134 G HA2 0.458 4.422 3.960 0.006 0.000 0.226 134 G HA3 0.458 4.422 3.960 0.006 0.000 0.226 134 G C 0.196 175.091 174.900 -0.008 0.000 1.542 134 G CA 0.813 45.911 45.100 -0.004 0.000 0.868 134 G HN 0.848 nan 8.290 nan 0.000 0.588 135 T N 1.083 115.629 114.554 -0.014 0.000 2.824 135 T HA 0.651 5.004 4.350 0.006 0.000 0.280 135 T C -0.382 174.297 174.700 -0.035 0.000 0.995 135 T CA -0.032 62.054 62.100 -0.024 0.000 1.009 135 T CB 1.569 70.422 68.868 -0.024 0.000 0.955 135 T HN 0.511 nan 8.240 nan 0.000 0.452 136 A N 2.274 125.061 122.820 -0.055 0.000 2.304 136 A HA 0.834 5.157 4.320 0.006 0.000 0.323 136 A C -0.200 177.319 177.584 -0.109 0.000 1.195 136 A CA -0.814 51.180 52.037 -0.071 0.000 0.826 136 A CB 0.763 19.719 19.000 -0.072 0.000 1.184 136 A HN 0.982 nan 8.150 nan 0.000 0.496 137 A N 2.327 125.093 122.820 -0.089 0.000 2.318 137 A HA 0.732 5.056 4.320 0.006 0.000 0.317 137 A C -0.526 177.003 177.584 -0.092 0.000 1.159 137 A CA -0.430 51.548 52.037 -0.099 0.000 0.799 137 A CB 0.218 19.184 19.000 -0.057 0.000 1.194 137 A HN 1.779 nan 8.150 nan 0.000 0.479 138 L N 0.333 121.474 121.223 -0.136 0.000 2.341 138 L HA 1.108 5.451 4.340 0.006 0.000 0.254 138 L C 0.113 176.976 176.870 -0.012 0.000 1.040 138 L CA -0.187 54.612 54.840 -0.068 0.000 0.837 138 L CB 1.479 43.477 42.059 -0.101 0.000 1.425 138 L HN 1.147 nan 8.230 nan 0.000 0.414 139 G N -1.537 107.369 108.800 0.177 0.000 2.490 139 G HA2 0.535 4.499 3.960 0.006 0.000 0.308 139 G HA3 0.535 4.499 3.960 0.006 0.000 0.308 139 G C -2.054 173.104 174.900 0.431 0.000 1.286 139 G CA -0.348 44.996 45.100 0.407 0.000 0.825 139 G HN 0.792 nan 8.290 nan 0.000 0.479 140 c N -0.394 118.434 118.600 0.380 0.000 2.547 140 c HA 0.721 5.294 4.570 0.006 0.000 0.313 140 c C -0.737 173.458 174.090 0.176 0.000 1.191 140 c CA -0.554 55.889 56.329 0.190 0.000 1.474 140 c CB 0.778 43.287 42.510 -0.002 0.000 2.081 140 c HN 0.762 nan 8.230 nan 0.000 0.476 141 L N 4.968 126.297 121.223 0.176 0.000 2.280 141 L HA 0.676 5.019 4.340 0.006 0.000 0.287 141 L C -0.626 176.364 176.870 0.201 0.000 1.023 141 L CA 0.106 55.065 54.840 0.199 0.000 0.819 141 L CB 1.198 43.397 42.059 0.233 0.000 1.212 141 L HN 0.483 nan 8.230 nan 0.000 0.420 142 V N 6.534 126.547 119.914 0.165 0.000 2.257 142 V HA 0.420 4.543 4.120 0.006 0.000 0.269 142 V C 0.036 176.278 176.094 0.246 0.000 1.040 142 V CA -0.577 61.794 62.300 0.119 0.000 0.813 142 V CB 0.360 32.193 31.823 0.017 0.000 1.065 142 V HN 0.846 nan 8.190 nan 0.000 0.457 143 K N 1.575 122.141 120.400 0.277 0.000 2.346 143 K HA 0.727 5.050 4.320 0.006 0.000 0.238 143 K C -0.730 176.049 176.600 0.299 0.000 1.039 143 K CA -0.947 55.533 56.287 0.322 0.000 0.861 143 K CB 1.472 34.140 32.500 0.280 0.000 1.278 143 K HN 0.172 nan 8.250 nan 0.000 0.460 144 D N 0.079 120.617 120.400 0.230 0.000 2.718 144 D HA -0.173 4.471 4.640 0.006 0.000 0.242 144 D C -1.276 175.139 176.300 0.191 0.000 1.123 144 D CA 1.321 55.417 54.000 0.159 0.000 0.690 144 D CB -1.548 39.339 40.800 0.145 0.000 1.059 144 D HN 0.607 nan 8.370 nan 0.000 0.429 145 Y N -1.588 118.775 120.300 0.104 0.000 2.570 145 Y HA 0.790 5.343 4.550 0.006 0.000 0.345 145 Y C -1.226 174.850 175.900 0.294 0.000 1.014 145 Y CA -1.714 56.400 58.100 0.023 0.000 1.063 145 Y CB 1.744 40.057 38.460 -0.245 0.000 1.272 145 Y HN -0.058 nan 8.280 nan 0.000 0.477 146 F N 3.906 123.973 119.950 0.195 0.000 2.639 146 F HA 0.596 5.127 4.527 0.005 0.000 0.320 146 F C -3.030 172.996 175.800 0.377 0.000 1.128 146 F CA -1.841 56.319 58.000 0.266 0.000 1.037 146 F CB 2.233 41.327 39.000 0.157 0.000 1.288 146 F HN 0.446 nan 8.300 nan 0.000 0.463 147 P HA 0.266 nan 4.420 nan 0.000 0.297 147 P C -1.020 176.196 177.300 -0.140 0.000 1.307 147 P CA -0.290 62.450 63.100 -0.600 0.000 0.773 147 P CB 1.040 32.437 31.700 -0.506 0.000 1.265 148 E N 0.112 120.069 120.200 -0.404 0.000 2.392 148 E HA 0.243 4.597 4.350 0.006 0.000 0.259 148 E C -1.787 174.740 176.600 -0.121 0.000 1.108 148 E CA -0.996 55.269 56.400 -0.224 0.000 0.916 148 E CB -0.140 29.283 29.700 -0.462 0.000 0.989 148 E HN 0.449 nan 8.360 nan 0.000 0.432 149 P HA 0.346 nan 4.420 nan 0.000 0.290 149 P C -1.267 176.037 177.300 0.008 0.000 1.302 149 P CA -0.629 62.474 63.100 0.006 0.000 0.893 149 P CB 1.485 33.160 31.700 -0.041 0.000 1.272 150 V N -0.802 119.080 119.914 -0.053 0.000 2.769 150 V HA 0.573 4.696 4.120 0.006 0.000 0.312 150 V C -0.482 175.548 176.094 -0.106 0.000 1.061 150 V CA -0.370 61.829 62.300 -0.168 0.000 0.931 150 V CB 1.938 33.467 31.823 -0.490 0.000 1.010 150 V HN 0.799 nan 8.190 nan 0.000 0.433 151 T N 4.361 118.858 114.554 -0.095 0.000 2.888 151 T HA 0.751 5.105 4.350 0.006 0.000 0.284 151 T C -1.375 173.280 174.700 -0.076 0.000 1.017 151 T CA -0.377 61.684 62.100 -0.064 0.000 1.022 151 T CB 1.353 70.189 68.868 -0.055 0.000 1.013 151 T HN 0.596 nan 8.240 nan 0.000 0.465 152 V N 4.268 124.151 119.914 -0.052 0.000 2.623 152 V HA 0.628 4.751 4.120 0.006 0.000 0.304 152 V C -0.087 175.976 176.094 -0.053 0.000 1.054 152 V CA -0.835 61.414 62.300 -0.086 0.000 0.882 152 V CB 1.804 33.591 31.823 -0.060 0.000 1.002 152 V HN 1.096 nan 8.190 nan 0.000 0.424 153 S N 2.738 118.372 115.700 -0.110 0.000 2.726 153 S HA 0.846 5.319 4.470 0.006 0.000 0.308 153 S C -1.545 172.967 174.600 -0.146 0.000 1.115 153 S CA -0.776 57.408 58.200 -0.026 0.000 0.965 153 S CB 2.012 65.211 63.200 -0.001 0.000 1.145 153 S HN 0.530 nan 8.310 nan 0.000 0.532 154 W N 0.495 121.811 121.300 0.026 0.000 2.739 154 W HA 0.509 5.172 4.660 0.006 0.000 0.331 154 W C -0.323 176.224 176.519 0.046 0.000 1.049 154 W CA -0.243 57.132 57.345 0.050 0.000 1.234 154 W CB 0.986 30.488 29.460 0.071 0.000 1.404 154 W HN 0.837 nan 8.180 nan 0.000 0.477 155 N N 1.829 120.691 118.700 0.271 0.000 2.716 155 N HA -0.245 4.499 4.740 0.006 0.000 0.250 155 N C 0.118 175.681 175.510 0.088 0.000 1.033 155 N CA 1.728 54.873 53.050 0.158 0.000 0.727 155 N CB -1.626 36.963 38.487 0.171 0.000 0.950 155 N HN 0.498 nan 8.380 nan 0.000 0.541 156 S N -2.941 112.789 115.700 0.050 0.000 3.635 156 S HA -0.119 4.355 4.470 0.006 0.000 0.328 156 S C 1.373 175.995 174.600 0.037 0.000 1.135 156 S CA 1.641 59.855 58.200 0.022 0.000 0.942 156 S CB -1.583 61.623 63.200 0.010 0.000 0.930 156 S HN 1.648 nan 8.310 nan 0.000 0.512 157 G N -0.332 108.509 108.800 0.068 0.000 2.199 157 G HA2 -0.161 3.803 3.960 0.006 0.000 0.254 157 G HA3 -0.161 3.803 3.960 0.006 0.000 0.254 157 G C 0.803 175.744 174.900 0.068 0.000 0.982 157 G CA 0.835 45.975 45.100 0.067 0.000 0.632 157 G HN 1.777 nan 8.290 nan 0.000 0.529 158 A N -1.003 121.861 122.820 0.072 0.000 2.167 158 A HA 0.610 4.933 4.320 0.006 0.000 0.214 158 A C 0.949 178.577 177.584 0.075 0.000 1.151 158 A CA 1.546 53.618 52.037 0.059 0.000 0.735 158 A CB 0.110 19.138 19.000 0.046 0.000 0.802 158 A HN 1.293 nan 8.150 nan 0.000 0.467 159 L N 0.106 121.400 121.223 0.118 0.000 2.349 159 L HA 0.564 4.907 4.340 0.006 0.000 0.278 159 L C 0.696 177.627 176.870 0.101 0.000 0.996 159 L CA 0.818 55.729 54.840 0.119 0.000 0.825 159 L CB 1.845 44.016 42.059 0.187 0.000 1.243 159 L HN 0.246 nan 8.230 nan 0.000 0.412 160 T N -1.070 113.506 114.554 0.038 0.000 3.098 160 T HA 0.198 4.551 4.350 0.006 0.000 0.256 160 T C 0.746 175.419 174.700 -0.044 0.000 0.921 160 T CA 0.286 62.392 62.100 0.011 0.000 0.916 160 T CB -0.177 68.697 68.868 0.011 0.000 1.246 160 T HN 0.434 nan 8.240 nan 0.000 0.511 161 S N 0.754 116.427 115.700 -0.044 0.000 2.564 161 S HA 0.465 4.939 4.470 0.006 0.000 0.278 161 S C 1.467 176.001 174.600 -0.110 0.000 1.333 161 S CA 0.766 58.925 58.200 -0.069 0.000 1.048 161 S CB -0.119 63.057 63.200 -0.040 0.000 0.900 161 S HN 1.459 nan 8.310 nan 0.000 0.505 162 G N 2.402 111.117 108.800 -0.142 0.000 2.198 162 G HA2 -0.196 3.767 3.960 0.006 0.000 0.260 162 G HA3 -0.196 3.767 3.960 0.006 0.000 0.260 162 G C -0.122 174.633 174.900 -0.241 0.000 1.025 162 G CA 0.227 45.235 45.100 -0.154 0.000 0.769 162 G HN 0.871 nan 8.290 nan 0.000 0.507 163 V N 2.216 121.932 119.914 -0.330 0.000 2.347 163 V HA 0.420 4.544 4.120 0.006 0.000 0.280 163 V C 0.056 175.907 176.094 -0.405 0.000 1.021 163 V CA -0.901 61.231 62.300 -0.280 0.000 0.847 163 V CB 1.320 33.066 31.823 -0.129 0.000 0.990 163 V HN 0.384 nan 8.190 nan 0.000 0.444 164 H N 2.783 121.827 119.070 -0.043 0.000 2.673 164 H HA 0.321 4.880 4.556 0.006 0.000 0.293 164 H C -0.267 175.044 175.328 -0.029 0.000 1.065 164 H CA -0.411 55.558 56.048 -0.132 0.000 1.236 164 H CB 1.394 31.058 29.762 -0.164 0.000 1.389 164 H HN 0.477 nan 8.280 nan 0.000 0.481 165 T N 4.984 119.552 114.554 0.024 0.000 2.728 165 T HA 0.221 4.575 4.350 0.006 0.000 0.296 165 T C 0.313 175.028 174.700 0.025 0.000 0.940 165 T CA -0.368 61.818 62.100 0.143 0.000 1.013 165 T CB -0.037 68.908 68.868 0.129 0.000 0.912 165 T HN 0.184 nan 8.240 nan 0.000 0.484 166 F N 3.548 123.576 119.950 0.130 0.000 2.370 166 F HA 0.466 4.996 4.527 0.006 0.000 0.319 166 F C -1.644 174.217 175.800 0.102 0.000 1.129 166 F CA -2.424 55.641 58.000 0.109 0.000 1.109 166 F CB -0.044 39.017 39.000 0.103 0.000 1.262 166 F HN 0.340 nan 8.300 nan 0.000 0.534 167 P HA 0.276 nan 4.420 nan 0.000 0.272 167 P C -1.280 176.148 177.300 0.214 0.000 1.240 167 P CA -0.468 62.747 63.100 0.192 0.000 0.791 167 P CB 0.501 32.294 31.700 0.154 0.000 0.978 168 A N 1.564 124.498 122.820 0.190 0.000 2.331 168 A HA 0.457 4.780 4.320 0.006 0.000 0.283 168 A C -0.223 177.508 177.584 0.246 0.000 1.142 168 A CA -0.404 51.775 52.037 0.236 0.000 0.812 168 A CB 0.070 19.205 19.000 0.224 0.000 1.074 168 A HN 0.348 nan 8.150 nan 0.000 0.497 169 V N 2.764 122.812 119.914 0.224 0.000 2.567 169 V HA 0.303 4.426 4.120 0.006 0.000 0.289 169 V C -0.032 176.135 176.094 0.122 0.000 1.049 169 V CA -0.586 61.807 62.300 0.155 0.000 0.969 169 V CB 1.305 33.183 31.823 0.093 0.000 0.995 169 V HN 0.785 nan 8.190 nan 0.000 0.471 170 L N 4.509 125.734 121.223 0.002 0.000 2.260 170 L HA 0.421 4.764 4.340 0.006 0.000 0.289 170 L C 0.200 176.984 176.870 -0.143 0.000 1.057 170 L CA 0.575 55.263 54.840 -0.253 0.000 0.811 170 L CB 0.846 42.740 42.059 -0.275 0.000 1.184 170 L HN 0.736 nan 8.230 nan 0.000 0.429 171 Q N 1.716 121.422 119.800 -0.156 0.000 2.308 171 Q HA 0.158 4.502 4.340 0.006 0.000 0.207 171 Q C 1.126 177.079 176.000 -0.079 0.000 1.035 171 Q CA 0.232 55.986 55.803 -0.081 0.000 1.008 171 Q CB 1.105 29.808 28.738 -0.057 0.000 1.168 171 Q HN 0.794 nan 8.270 nan 0.000 0.565 172 S N -0.088 115.583 115.700 -0.049 0.000 2.419 172 S HA -0.160 4.314 4.470 0.006 0.000 0.233 172 S C 1.785 176.354 174.600 -0.052 0.000 1.016 172 S CA 1.807 59.983 58.200 -0.041 0.000 0.974 172 S CB -0.242 62.942 63.200 -0.027 0.000 0.786 172 S HN 0.681 nan 8.310 nan 0.000 0.492 173 S N -0.141 115.524 115.700 -0.058 0.000 2.402 173 S HA 0.237 4.710 4.470 0.006 0.000 0.229 173 S C 1.747 176.295 174.600 -0.087 0.000 1.021 173 S CA 1.199 59.363 58.200 -0.061 0.000 0.974 173 S CB -0.767 62.405 63.200 -0.046 0.000 0.800 173 S HN 1.373 nan 8.310 nan 0.000 0.484 174 G N 0.275 109.007 108.800 -0.114 0.000 2.184 174 G HA2 -0.136 3.827 3.960 0.006 0.000 0.206 174 G HA3 -0.136 3.827 3.960 0.006 0.000 0.206 174 G C -0.177 174.634 174.900 -0.147 0.000 0.995 174 G CA 0.022 45.035 45.100 -0.144 0.000 0.651 174 G HN 0.510 nan 8.290 nan 0.000 0.511 175 L N -0.270 120.872 121.223 -0.136 0.000 2.322 175 L HA 0.746 5.090 4.340 0.006 0.000 0.269 175 L C 0.158 176.884 176.870 -0.240 0.000 1.012 175 L CA -1.637 53.154 54.840 -0.081 0.000 0.815 175 L CB 1.203 43.261 42.059 -0.002 0.000 1.295 175 L HN 0.062 nan 8.230 nan 0.000 0.438 176 Y N -0.280 119.881 120.300 -0.231 0.000 2.376 176 Y HA 0.444 4.997 4.550 0.006 0.000 0.325 176 Y C 0.282 176.063 175.900 -0.199 0.000 1.199 176 Y CA -0.179 57.703 58.100 -0.362 0.000 1.206 176 Y CB 1.936 39.887 38.460 -0.848 0.000 1.229 176 Y HN 0.431 nan 8.280 nan 0.000 0.480 177 S N 2.916 118.722 115.700 0.176 0.000 2.548 177 S HA 0.784 5.257 4.470 0.006 0.000 0.286 177 S C -1.468 173.318 174.600 0.311 0.000 1.098 177 S CA -0.722 57.637 58.200 0.265 0.000 0.930 177 S CB 1.658 64.956 63.200 0.163 0.000 1.070 177 S HN 0.517 nan 8.310 nan 0.000 0.480 178 L N -0.560 120.859 121.223 0.326 0.000 2.502 178 L HA 0.979 5.322 4.340 0.006 0.000 0.253 178 L C -0.749 176.248 176.870 0.211 0.000 1.070 178 L CA -0.437 54.560 54.840 0.263 0.000 0.871 178 L CB 1.380 43.612 42.059 0.288 0.000 1.487 178 L HN 0.501 nan 8.230 nan 0.000 0.408 179 S N -0.315 115.518 115.700 0.222 0.000 2.595 179 S HA 0.854 5.327 4.470 0.006 0.000 0.281 179 S C -1.249 173.557 174.600 0.344 0.000 1.117 179 S CA -0.585 57.745 58.200 0.217 0.000 0.873 179 S CB 1.727 64.983 63.200 0.093 0.000 1.108 179 S HN 0.880 nan 8.310 nan 0.000 0.477 180 S N 1.435 117.351 115.700 0.360 0.000 2.619 180 S HA 0.694 5.168 4.470 0.006 0.000 0.280 180 S C -1.059 173.844 174.600 0.505 0.000 1.150 180 S CA -0.578 57.911 58.200 0.481 0.000 0.978 180 S CB 0.527 64.027 63.200 0.500 0.000 1.041 180 S HN 0.667 nan 8.310 nan 0.000 0.485 181 V N 2.430 122.586 119.914 0.404 0.000 2.815 181 V HA 0.948 5.072 4.120 0.006 0.000 0.314 181 V C -0.239 175.818 176.094 -0.062 0.000 1.064 181 V CA -0.851 61.560 62.300 0.186 0.000 0.952 181 V CB 1.517 33.452 31.823 0.186 0.000 1.020 181 V HN 0.639 nan 8.190 nan 0.000 0.439 182 V N 1.346 121.039 119.914 -0.368 0.000 2.735 182 V HA 0.646 4.770 4.120 0.006 0.000 0.310 182 V C -0.155 175.747 176.094 -0.320 0.000 1.061 182 V CA 0.085 62.088 62.300 -0.496 0.000 0.913 182 V CB 2.409 33.617 31.823 -1.025 0.000 1.005 182 V HN 1.128 nan 8.190 nan 0.000 0.428 183 T N 5.920 120.360 114.554 -0.189 0.000 2.743 183 T HA 0.640 4.994 4.350 0.006 0.000 0.292 183 T C -0.520 174.078 174.700 -0.169 0.000 0.972 183 T CA -0.026 61.992 62.100 -0.136 0.000 0.967 183 T CB 0.695 69.548 68.868 -0.026 0.000 0.926 183 T HN 1.069 nan 8.240 nan 0.000 0.459 184 V N 3.356 123.149 119.914 -0.200 0.000 3.141 184 V HA 0.858 4.982 4.120 0.006 0.000 0.312 184 V C -3.016 173.032 176.094 -0.076 0.000 1.157 184 V CA -3.186 59.022 62.300 -0.154 0.000 1.041 184 V CB 1.757 33.402 31.823 -0.296 0.000 1.071 184 V HN 0.468 nan 8.190 nan 0.000 0.441 185 P HA 0.375 nan 4.420 nan 0.000 0.275 185 P C 0.599 177.907 177.300 0.014 0.000 1.227 185 P CA -0.009 63.094 63.100 0.005 0.000 0.781 185 P CB 1.204 32.920 31.700 0.026 0.000 0.906 186 S N 1.214 116.917 115.700 0.005 0.000 2.419 186 S HA -0.156 4.317 4.470 0.006 0.000 0.233 186 S C 1.761 176.381 174.600 0.033 0.000 1.016 186 S CA 1.747 59.955 58.200 0.013 0.000 0.974 186 S CB -0.865 62.338 63.200 0.006 0.000 0.786 186 S HN 0.672 nan 8.310 nan 0.000 0.492 187 S N 1.968 117.688 115.700 0.032 0.000 2.474 187 S HA -0.057 4.416 4.470 0.006 0.000 0.235 187 S C 1.698 176.328 174.600 0.051 0.000 0.997 187 S CA 0.932 59.153 58.200 0.035 0.000 0.949 187 S CB -0.519 62.696 63.200 0.026 0.000 0.766 187 S HN 0.608 nan 8.310 nan 0.000 0.517 188 S N 0.709 116.456 115.700 0.079 0.000 2.575 188 S HA 0.331 4.804 4.470 0.006 0.000 0.215 188 S C 0.394 175.084 174.600 0.151 0.000 0.966 188 S CA -0.644 57.622 58.200 0.110 0.000 0.911 188 S CB -0.641 62.657 63.200 0.164 0.000 0.780 188 S HN 0.476 nan 8.310 nan 0.000 0.514 189 L N 1.802 123.106 121.223 0.135 0.000 2.367 189 L HA 0.517 4.861 4.340 0.006 0.000 0.275 189 L C 1.561 178.485 176.870 0.091 0.000 1.129 189 L CA 0.430 55.358 54.840 0.147 0.000 0.839 189 L CB 0.500 42.622 42.059 0.104 0.000 1.133 189 L HN 0.466 nan 8.230 nan 0.000 0.453 190 G N 1.617 110.469 108.800 0.085 0.000 2.205 190 G HA2 -0.365 3.599 3.960 0.006 0.000 0.261 190 G HA3 -0.365 3.599 3.960 0.006 0.000 0.261 190 G C 0.801 175.716 174.900 0.025 0.000 0.980 190 G CA 0.902 46.032 45.100 0.049 0.000 0.632 190 G HN 0.734 nan 8.290 nan 0.000 0.533 191 T N -2.233 112.332 114.554 0.018 0.000 3.058 191 T HA 0.378 4.731 4.350 0.006 0.000 0.247 191 T C 1.007 175.673 174.700 -0.056 0.000 0.987 191 T CA 1.415 63.510 62.100 -0.009 0.000 1.062 191 T CB 0.199 69.068 68.868 0.001 0.000 1.048 191 T HN 0.509 nan 8.240 nan 0.000 0.468 192 Q N 2.071 121.814 119.800 -0.095 0.000 2.368 192 Q HA 0.462 4.805 4.340 0.006 0.000 0.237 192 Q C -1.079 174.697 176.000 -0.373 0.000 0.987 192 Q CA 0.425 56.060 55.803 -0.280 0.000 0.896 192 Q CB 1.007 29.488 28.738 -0.428 0.000 1.241 192 Q HN 0.326 nan 8.270 nan 0.000 0.485 193 T N 3.967 118.266 114.554 -0.425 0.000 2.786 193 T HA 0.395 4.749 4.350 0.006 0.000 0.283 193 T C -1.285 173.207 174.700 -0.347 0.000 0.992 193 T CA -0.202 61.729 62.100 -0.282 0.000 0.954 193 T CB 0.106 68.910 68.868 -0.107 0.000 0.934 193 T HN 0.375 nan 8.240 nan 0.000 0.440 194 Y N 3.474 123.858 120.300 0.139 0.000 2.504 194 Y HA 0.532 5.086 4.550 0.006 0.000 0.339 194 Y C 0.305 176.394 175.900 0.315 0.000 0.974 194 Y CA -1.065 57.190 58.100 0.259 0.000 1.232 194 Y CB 0.176 38.777 38.460 0.236 0.000 1.108 194 Y HN 0.483 nan 8.280 nan 0.000 0.509 195 I N 3.811 124.598 120.570 0.361 0.000 2.441 195 I HA 0.438 4.612 4.170 0.006 0.000 0.295 195 I C -0.361 175.689 176.117 -0.111 0.000 0.994 195 I CA -0.981 60.393 61.300 0.124 0.000 1.144 195 I CB 1.367 39.391 38.000 0.040 0.000 1.314 195 I HN 0.599 nan 8.210 nan 0.000 0.445 196 c N 3.025 121.330 118.600 -0.493 0.000 2.355 196 c HA 0.646 5.220 4.570 0.006 0.000 0.332 196 c C -0.543 173.255 174.090 -0.488 0.000 1.255 196 c CA -0.809 54.942 56.329 -0.963 0.000 1.792 196 c CB 0.048 41.650 42.510 -1.514 0.000 2.300 196 c HN 0.814 nan 8.230 nan 0.000 0.515 197 N N 2.141 120.596 118.700 -0.409 0.000 2.446 197 N HA 0.581 5.325 4.740 0.006 0.000 0.265 197 N C -1.084 174.298 175.510 -0.213 0.000 0.975 197 N CA -0.480 52.430 53.050 -0.232 0.000 0.928 197 N CB 1.819 40.217 38.487 -0.150 0.000 1.160 197 N HN 0.639 nan 8.380 nan 0.000 0.495 198 V N 2.072 121.879 119.914 -0.179 0.000 2.384 198 V HA 0.417 4.540 4.120 0.006 0.000 0.287 198 V C -0.425 175.602 176.094 -0.112 0.000 1.020 198 V CA -0.762 61.444 62.300 -0.157 0.000 0.850 198 V CB 1.249 32.970 31.823 -0.170 0.000 0.987 198 V HN 0.663 nan 8.190 nan 0.000 0.436 199 N N 2.627 121.270 118.700 -0.096 0.000 2.443 199 N HA 0.243 4.987 4.740 0.006 0.000 0.269 199 N C -0.706 174.776 175.510 -0.047 0.000 0.985 199 N CA -0.420 52.591 53.050 -0.064 0.000 0.921 199 N CB 1.003 39.453 38.487 -0.062 0.000 1.195 199 N HN 0.796 nan 8.380 nan 0.000 0.492 200 H N 3.859 122.851 119.070 -0.130 0.000 2.628 200 H HA 0.185 4.745 4.556 0.006 0.000 0.250 200 H C 0.418 175.708 175.328 -0.064 0.000 1.442 200 H CA -0.161 55.810 56.048 -0.129 0.000 1.282 200 H CB 0.622 30.305 29.762 -0.132 0.000 1.487 200 H HN 0.558 nan 8.280 nan 0.000 0.544 201 K N 2.709 122.960 120.400 -0.248 0.000 2.059 201 K HA -0.166 4.158 4.320 0.006 0.000 0.212 201 K C -1.012 175.445 176.600 -0.239 0.000 1.050 201 K CA 1.785 57.956 56.287 -0.193 0.000 0.927 201 K CB -0.842 31.567 32.500 -0.152 0.000 0.714 201 K HN 0.448 nan 8.250 nan 0.000 0.447 202 P HA -0.213 nan 4.420 nan 0.000 0.213 202 P C 1.209 178.452 177.300 -0.094 0.000 1.170 202 P CA 1.940 64.870 63.100 -0.284 0.000 0.902 202 P CB -0.052 31.413 31.700 -0.392 0.000 0.789 203 S N -2.442 113.275 115.700 0.028 0.000 2.671 203 S HA 0.062 4.535 4.470 0.006 0.000 0.220 203 S C 0.406 175.077 174.600 0.119 0.000 0.951 203 S CA -0.135 58.186 58.200 0.202 0.000 0.932 203 S CB -1.585 61.839 63.200 0.373 0.000 0.777 203 S HN 0.043 nan 8.310 nan 0.000 0.508 204 N N 0.946 119.671 118.700 0.041 0.000 2.699 204 N HA -0.136 4.607 4.740 0.006 0.000 0.256 204 N C -1.030 174.501 175.510 0.035 0.000 0.993 204 N CA 1.271 54.331 53.050 0.017 0.000 0.759 204 N CB -1.657 36.834 38.487 0.007 0.000 0.906 204 N HN 0.419 nan 8.380 nan 0.000 0.541 205 T N 0.757 115.348 114.554 0.062 0.000 2.791 205 T HA 0.348 4.702 4.350 0.006 0.000 0.288 205 T C 0.087 174.793 174.700 0.009 0.000 0.999 205 T CA -0.605 61.519 62.100 0.040 0.000 0.952 205 T CB 1.188 70.090 68.868 0.057 0.000 0.938 205 T HN 0.037 nan 8.240 nan 0.000 0.444 206 K N 2.534 122.923 120.400 -0.018 0.000 2.221 206 K HA 0.800 5.124 4.320 0.006 0.000 0.258 206 K C -1.158 175.409 176.600 -0.054 0.000 0.944 206 K CA -0.822 55.441 56.287 -0.040 0.000 0.823 206 K CB 2.108 34.585 32.500 -0.039 0.000 1.113 206 K HN 0.282 nan 8.250 nan 0.000 0.431 207 V N 2.285 122.153 119.914 -0.077 0.000 2.932 207 V HA 0.256 4.380 4.120 0.006 0.000 0.307 207 V C -1.378 174.651 176.094 -0.109 0.000 1.147 207 V CA -1.101 61.145 62.300 -0.089 0.000 0.951 207 V CB 2.379 34.139 31.823 -0.103 0.000 1.031 207 V HN 0.755 nan 8.190 nan 0.000 0.426 208 D N 3.417 123.759 120.400 -0.097 0.000 2.375 208 D HA 0.501 5.144 4.640 0.006 0.000 0.247 208 D C -0.683 175.560 176.300 -0.095 0.000 1.061 208 D CA -0.596 53.339 54.000 -0.108 0.000 0.834 208 D CB 2.557 43.311 40.800 -0.077 0.000 1.247 208 D HN 0.179 nan 8.370 nan 0.000 0.489 209 K N 1.968 122.300 120.400 -0.112 0.000 2.502 209 K HA 0.304 4.627 4.320 0.006 0.000 0.254 209 K C -0.416 176.174 176.600 -0.017 0.000 0.947 209 K CA -0.660 55.587 56.287 -0.067 0.000 0.834 209 K CB 1.733 34.186 32.500 -0.078 0.000 1.112 209 K HN 0.339 nan 8.250 nan 0.000 0.427 210 R N 1.501 122.015 120.500 0.024 0.000 2.449 210 R HA 0.195 4.539 4.340 0.006 0.000 0.296 210 R C -0.021 176.352 176.300 0.121 0.000 1.047 210 R CA -0.318 55.831 56.100 0.082 0.000 1.018 210 R CB 0.473 30.812 30.300 0.065 0.000 0.962 210 R HN 0.113 nan 8.270 nan 0.000 0.428 211 V N 4.294 124.332 119.914 0.208 0.000 2.333 211 V HA 0.221 4.344 4.120 0.006 0.000 0.274 211 V C 0.084 176.300 176.094 0.204 0.000 1.028 211 V CA -0.387 62.042 62.300 0.215 0.000 0.851 211 V CB 1.071 33.075 31.823 0.302 0.000 1.000 211 V HN 0.705 nan 8.190 nan 0.000 0.456 212 E N 4.691 124.977 120.200 0.143 0.000 2.336 212 E HA 0.588 4.942 4.350 0.006 0.000 0.267 212 E C -2.508 174.149 176.600 0.095 0.000 0.906 212 E CA -1.829 54.645 56.400 0.124 0.000 0.781 212 E CB 2.124 31.881 29.700 0.096 0.000 1.261 212 E HN 0.383 nan 8.360 nan 0.000 0.436 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.136 63.100 0.060 0.000 0.800 213 P CB 0.000 31.733 31.700 0.054 0.000 0.726