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 1y6m_1_R DATA FIRST_RESID 3 DATA SEQUENCE TELPSPPSVW FEAEFFHHIL HWTPIPQQSE STcYEVALLR YGIESWNSIS DATA SEQUENCE QcSQTLSYDL TAVTLDLYHS NGYRARVRAV DGSRHSQWTV TNTRFSVDEV DATA SEQUENCE TLTVGSVNLE IHNGFILGKI QLPRPKMAPA QDTYESIFSH FREYEIAIRK DATA SEQUENCE VPGQFTFTHK KVKHEQFSLL TSGEVGEFcV QVKPSVASRS NKGMWSKEEc DATA SEQUENCE ISLT 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.669 174.700 -0.052 0.000 1.109 3 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 3 T CB 0.000 68.847 68.868 -0.036 0.000 0.612 4 E N 2.591 122.761 120.200 -0.051 0.000 2.114 4 E HA 0.653 5.004 4.350 0.001 0.000 0.266 4 E C -0.234 176.331 176.600 -0.058 0.000 0.896 4 E CA -0.948 55.410 56.400 -0.071 0.000 0.750 4 E CB 0.866 30.524 29.700 -0.069 0.000 1.121 4 E HN 0.036 nan 8.360 nan 0.000 0.413 5 L N 4.659 125.840 121.223 -0.070 0.000 2.781 5 L HA -0.037 4.304 4.340 0.001 0.000 0.308 5 L C -2.214 174.639 176.870 -0.029 0.000 1.240 5 L CA -0.071 54.739 54.840 -0.051 0.000 0.873 5 L CB -0.133 41.885 42.059 -0.069 0.000 1.144 5 L HN 0.634 nan 8.230 nan 0.000 0.505 6 P HA 0.224 nan 4.420 nan 0.000 0.280 6 P C -1.156 176.161 177.300 0.029 0.000 1.244 6 P CA -0.545 62.564 63.100 0.016 0.000 0.784 6 P CB 0.983 32.703 31.700 0.032 0.000 0.913 7 S N 3.611 119.324 115.700 0.022 0.000 2.585 7 S HA 0.340 4.811 4.470 0.001 0.000 0.273 7 S C -2.386 172.251 174.600 0.063 0.000 1.339 7 S CA -1.300 56.913 58.200 0.022 0.000 1.028 7 S CB -0.591 62.617 63.200 0.013 0.000 0.906 7 S HN 0.241 nan 8.310 nan 0.000 0.528 8 P HA 0.235 nan 4.420 nan 0.000 0.267 8 P C -1.934 175.431 177.300 0.108 0.000 1.209 8 P CA -1.236 61.925 63.100 0.102 0.000 0.763 8 P CB 0.034 31.756 31.700 0.037 0.000 0.816 9 P HA -0.208 nan 4.420 nan 0.000 0.217 9 P C 0.039 177.417 177.300 0.130 0.000 1.158 9 P CA 1.826 64.991 63.100 0.108 0.000 0.887 9 P CB 0.071 31.831 31.700 0.100 0.000 0.792 10 S N -3.675 112.143 115.700 0.197 0.000 2.543 10 S HA 0.504 4.975 4.470 0.001 0.000 0.274 10 S C -1.233 173.614 174.600 0.411 0.000 1.149 10 S CA -0.912 57.439 58.200 0.251 0.000 0.866 10 S CB 1.426 64.748 63.200 0.204 0.000 1.111 10 S HN -0.212 nan 8.310 nan 0.000 0.457 11 V N 2.440 122.577 119.914 0.370 0.000 2.604 11 V HA 0.928 5.049 4.120 0.001 0.000 0.305 11 V C -0.835 175.515 176.094 0.427 0.000 1.043 11 V CA -0.375 62.129 62.300 0.340 0.000 0.888 11 V CB 1.352 33.256 31.823 0.135 0.000 0.995 11 V HN 1.148 nan 8.190 nan 0.000 0.429 12 W N 3.920 125.272 121.300 0.087 0.000 3.146 12 W HA 0.792 5.453 4.660 0.001 0.000 0.319 12 W C -2.246 174.260 176.519 -0.022 0.000 1.258 12 W CA -1.216 56.179 57.345 0.083 0.000 1.189 12 W CB 0.745 30.252 29.460 0.079 0.000 1.412 12 W HN 0.352 nan 8.180 nan 0.000 0.567 13 F N 2.054 121.940 119.950 -0.106 0.000 2.377 13 F HA 0.453 4.982 4.527 0.002 0.000 0.328 13 F C 0.705 176.384 175.800 -0.202 0.000 1.094 13 F CA -0.557 57.246 58.000 -0.329 0.000 1.093 13 F CB 1.820 40.416 39.000 -0.673 0.000 1.214 13 F HN 0.466 nan 8.300 nan 0.000 0.518 14 E N 1.607 121.771 120.200 -0.060 0.000 3.666 14 E HA 0.417 4.768 4.350 0.001 0.000 0.230 14 E C -0.842 175.828 176.600 0.116 0.000 1.235 14 E CA -0.416 55.969 56.400 -0.026 0.000 1.096 14 E CB 0.945 30.449 29.700 -0.328 0.000 1.287 14 E HN 0.655 nan 8.360 nan 0.000 0.406 15 A N 1.975 124.917 122.820 0.204 0.000 2.296 15 A HA 0.538 4.859 4.320 0.001 0.000 0.264 15 A C 0.064 177.809 177.584 0.269 0.000 1.097 15 A CA 0.127 52.339 52.037 0.291 0.000 0.811 15 A CB 0.629 19.859 19.000 0.384 0.000 1.072 15 A HN 0.465 nan 8.150 nan 0.000 0.495 16 E N -1.137 119.258 120.200 0.325 0.000 2.431 16 E HA 0.196 4.547 4.350 0.001 0.000 0.287 16 E C -1.475 175.347 176.600 0.371 0.000 1.032 16 E CA -0.786 55.779 56.400 0.275 0.000 0.839 16 E CB 1.042 30.886 29.700 0.240 0.000 1.218 16 E HN 0.507 nan 8.360 nan 0.000 0.424 17 F N 3.567 123.577 119.950 0.099 0.000 2.190 17 F HA -0.160 4.367 4.527 0.001 0.000 0.405 17 F C -0.070 175.873 175.800 0.238 0.000 0.957 17 F CA 1.018 59.043 58.000 0.041 0.000 0.958 17 F CB -0.919 37.978 39.000 -0.172 0.000 0.790 17 F HN 0.530 nan 8.300 nan 0.000 0.499 18 F N 4.766 124.922 119.950 0.345 0.000 2.351 18 F HA -0.273 4.255 4.527 0.002 0.000 0.299 18 F C 0.668 176.609 175.800 0.235 0.000 1.069 18 F CA 1.249 59.330 58.000 0.135 0.000 1.077 18 F CB -1.099 37.781 39.000 -0.201 0.000 1.431 18 F HN 0.712 nan 8.300 nan 0.000 0.798 19 H N 1.089 120.402 119.070 0.405 0.000 5.191 19 H HA 0.060 4.617 4.556 0.001 0.000 0.708 19 H C -0.430 175.158 175.328 0.432 0.000 1.752 19 H CA -0.390 55.828 56.048 0.283 0.000 1.422 19 H CB -0.401 29.500 29.762 0.233 0.000 3.824 19 H HN 0.667 nan 8.280 nan 0.000 0.675 20 H N 2.571 121.721 119.070 0.133 0.000 2.672 20 H HA 0.114 4.671 4.556 0.002 0.000 0.262 20 H C 0.489 175.822 175.328 0.008 0.000 1.577 20 H CA -0.759 55.379 56.048 0.150 0.000 1.183 20 H CB -0.042 29.892 29.762 0.287 0.000 1.546 20 H HN 0.162 nan 8.280 nan 0.000 0.502 21 I N 1.775 122.333 120.570 -0.020 0.000 2.775 21 I HA -0.158 4.013 4.170 0.001 0.000 0.290 21 I C 0.289 176.326 176.117 -0.133 0.000 1.203 21 I CA 0.296 61.531 61.300 -0.109 0.000 1.433 21 I CB 0.033 37.979 38.000 -0.089 0.000 1.354 21 I HN 0.295 nan 8.210 nan 0.000 0.579 22 L N 7.137 128.229 121.223 -0.219 0.000 2.360 22 L HA 0.528 4.869 4.340 0.001 0.000 0.271 22 L C -0.512 176.236 176.870 -0.204 0.000 1.057 22 L CA 0.054 54.634 54.840 -0.434 0.000 0.803 22 L CB 0.782 42.620 42.059 -0.368 0.000 1.207 22 L HN 0.540 nan 8.230 nan 0.000 0.445 23 H N 1.769 120.414 119.070 -0.708 0.000 2.961 23 H HA 0.475 5.032 4.556 0.002 0.000 0.371 23 H C -1.741 173.077 175.328 -0.851 0.000 1.190 23 H CA -0.481 54.931 56.048 -1.060 0.000 1.138 23 H CB 1.888 30.507 29.762 -1.905 0.000 1.816 23 H HN 0.768 nan 8.280 nan 0.000 0.551 24 W N 0.360 121.273 121.300 -0.644 0.000 3.025 24 W HA 0.492 5.153 4.660 0.001 0.000 0.343 24 W C -1.358 175.183 176.519 0.037 0.000 1.246 24 W CA -1.042 56.189 57.345 -0.190 0.000 1.178 24 W CB 0.442 29.762 29.460 -0.235 0.000 1.463 24 W HN 0.534 nan 8.180 nan 0.000 0.578 25 T N 0.256 115.036 114.554 0.377 0.000 2.895 25 T HA 0.632 4.983 4.350 0.001 0.000 0.283 25 T C -2.287 172.504 174.700 0.152 0.000 1.014 25 T CA -2.109 60.114 62.100 0.205 0.000 1.037 25 T CB 1.622 70.623 68.868 0.221 0.000 1.006 25 T HN 0.447 nan 8.240 nan 0.000 0.468 26 P HA 0.246 nan 4.420 nan 0.000 0.271 26 P C 0.360 177.777 177.300 0.194 0.000 1.218 26 P CA -0.661 62.543 63.100 0.174 0.000 0.780 26 P CB 0.552 32.360 31.700 0.180 0.000 0.901 27 I N 0.475 121.207 120.570 0.270 0.000 2.754 27 I HA 0.294 4.465 4.170 0.001 0.000 0.285 27 I C -2.115 174.084 176.117 0.136 0.000 1.166 27 I CA -2.430 58.981 61.300 0.185 0.000 1.417 27 I CB -0.228 37.887 38.000 0.191 0.000 1.382 27 I HN 0.173 nan 8.210 nan 0.000 0.588 28 P HA -0.003 nan 4.420 nan 0.000 0.269 28 P C -0.757 176.577 177.300 0.057 0.000 1.209 28 P CA 0.187 63.328 63.100 0.067 0.000 0.776 28 P CB 0.780 32.510 31.700 0.049 0.000 0.876 29 Q N -1.694 118.135 119.800 0.048 0.000 2.487 29 Q HA -0.232 4.109 4.340 0.001 0.000 0.279 29 Q C 0.177 176.199 176.000 0.036 0.000 1.228 29 Q CA 0.658 56.482 55.803 0.035 0.000 0.873 29 Q CB -1.685 27.067 28.738 0.022 0.000 1.260 29 Q HN 0.561 nan 8.270 nan 0.000 0.471 30 Q N 1.308 121.143 119.800 0.059 0.000 2.239 30 Q HA 0.137 4.478 4.340 0.001 0.000 0.286 30 Q C -0.009 176.005 176.000 0.023 0.000 1.102 30 Q CA 0.495 56.332 55.803 0.058 0.000 0.936 30 Q CB 0.543 29.353 28.738 0.120 0.000 1.127 30 Q HN 0.415 nan 8.270 nan 0.000 0.380 31 S N 2.286 117.983 115.700 -0.005 0.000 2.603 31 S HA 0.014 4.485 4.470 0.001 0.000 0.268 31 S C 0.745 175.333 174.600 -0.022 0.000 1.317 31 S CA -0.480 57.712 58.200 -0.014 0.000 1.012 31 S CB 1.394 64.578 63.200 -0.026 0.000 0.926 31 S HN 0.851 nan 8.310 nan 0.000 0.539 32 E N 0.607 120.797 120.200 -0.016 0.000 2.463 32 E HA -0.125 4.226 4.350 0.001 0.000 0.201 32 E C 0.984 177.567 176.600 -0.029 0.000 1.045 32 E CA 1.101 57.493 56.400 -0.015 0.000 0.872 32 E CB -0.199 29.496 29.700 -0.009 0.000 0.797 32 E HN 0.804 nan 8.360 nan 0.000 0.538 33 S N -1.490 114.183 115.700 -0.044 0.000 2.559 33 S HA 0.127 4.598 4.470 0.001 0.000 0.226 33 S C 0.530 175.075 174.600 -0.092 0.000 1.000 33 S CA -0.533 57.633 58.200 -0.056 0.000 0.948 33 S CB 0.866 64.038 63.200 -0.048 0.000 0.870 33 S HN -0.070 nan 8.310 nan 0.000 0.497 34 T N 3.273 117.754 114.554 -0.123 0.000 2.856 34 T HA 0.575 4.926 4.350 0.001 0.000 0.292 34 T C 0.318 174.817 174.700 -0.334 0.000 0.980 34 T CA -0.352 61.616 62.100 -0.221 0.000 1.091 34 T CB 0.613 69.343 68.868 -0.231 0.000 0.936 34 T HN 0.676 nan 8.240 nan 0.000 0.503 35 c N 2.142 120.486 118.600 -0.427 0.000 3.259 35 c HA 0.881 5.452 4.570 0.001 0.000 0.328 35 c C -1.490 172.225 174.090 -0.625 0.000 1.425 35 c CA -1.423 54.631 56.329 -0.458 0.000 1.465 35 c CB 0.285 42.711 42.510 -0.141 0.000 1.890 35 c HN 0.790 nan 8.230 nan 0.000 0.450 36 Y N -0.588 119.726 120.300 0.022 0.000 2.562 36 Y HA 0.684 5.235 4.550 0.002 0.000 0.343 36 Y C 0.102 175.885 175.900 -0.194 0.000 1.025 36 Y CA -0.666 57.365 58.100 -0.115 0.000 1.082 36 Y CB 1.086 39.454 38.460 -0.154 0.000 1.264 36 Y HN 0.788 nan 8.280 nan 0.000 0.478 37 E N 1.297 121.426 120.200 -0.119 0.000 2.133 37 E HA 0.541 4.892 4.350 0.001 0.000 0.274 37 E C -1.655 174.888 176.600 -0.094 0.000 0.930 37 E CA -0.621 55.711 56.400 -0.114 0.000 0.770 37 E CB 1.345 30.969 29.700 -0.126 0.000 1.104 37 E HN 0.466 nan 8.360 nan 0.000 0.403 38 V N 3.065 122.872 119.914 -0.179 0.000 2.407 38 V HA 0.636 4.757 4.120 0.001 0.000 0.278 38 V C -0.104 175.946 176.094 -0.074 0.000 1.037 38 V CA -0.448 61.719 62.300 -0.222 0.000 0.900 38 V CB 1.096 32.672 31.823 -0.412 0.000 0.983 38 V HN 0.741 nan 8.190 nan 0.000 0.459 39 A N 5.179 127.965 122.820 -0.056 0.000 2.393 39 A HA 0.863 5.184 4.320 0.001 0.000 0.306 39 A C -1.201 176.483 177.584 0.166 0.000 1.050 39 A CA -0.455 51.556 52.037 -0.043 0.000 0.724 39 A CB 1.565 20.311 19.000 -0.422 0.000 1.248 39 A HN 0.664 nan 8.150 nan 0.000 0.424 40 L N 1.595 122.964 121.223 0.243 0.000 2.347 40 L HA 0.829 5.170 4.340 0.001 0.000 0.268 40 L C -0.982 175.962 176.870 0.124 0.000 1.019 40 L CA -0.764 54.248 54.840 0.286 0.000 0.806 40 L CB 1.694 43.916 42.059 0.272 0.000 1.339 40 L HN 0.647 nan 8.230 nan 0.000 0.463 41 L N 2.243 123.423 121.223 -0.073 0.000 2.795 41 L HA 0.339 4.680 4.340 0.001 0.000 0.260 41 L C -1.108 175.559 176.870 -0.338 0.000 0.935 41 L CA -0.453 54.097 54.840 -0.484 0.000 0.985 41 L CB 1.348 42.577 42.059 -1.383 0.000 1.433 41 L HN 0.749 nan 8.230 nan 0.000 0.447 42 R N 4.252 124.514 120.500 -0.397 0.000 2.248 42 R HA 0.192 4.533 4.340 0.001 0.000 0.337 42 R C -0.982 175.102 176.300 -0.360 0.000 1.085 42 R CA -0.240 55.526 56.100 -0.556 0.000 0.934 42 R CB 0.114 30.131 30.300 -0.472 0.000 1.034 42 R HN 0.481 nan 8.270 nan 0.000 0.465 43 Y N 4.403 124.466 120.300 -0.395 0.000 2.865 43 Y HA 0.087 4.637 4.550 0.001 0.000 0.338 43 Y C 1.326 177.095 175.900 -0.219 0.000 1.269 43 Y CA 2.071 60.019 58.100 -0.254 0.000 1.585 43 Y CB 0.297 38.656 38.460 -0.169 0.000 1.224 43 Y HN 0.910 nan 8.280 nan 0.000 0.554 44 G N 4.752 113.150 108.800 -0.670 0.000 2.296 44 G HA2 -0.129 3.832 3.960 0.001 0.000 0.188 44 G HA3 -0.129 3.832 3.960 0.001 0.000 0.188 44 G C -0.677 174.023 174.900 -0.333 0.000 1.000 44 G CA -0.100 44.705 45.100 -0.493 0.000 0.672 44 G HN 0.489 nan 8.290 nan 0.000 0.483 45 I N 1.574 121.951 120.570 -0.322 0.000 2.529 45 I HA 0.331 4.502 4.170 0.001 0.000 0.284 45 I C -0.559 175.389 176.117 -0.282 0.000 1.088 45 I CA -1.139 60.012 61.300 -0.249 0.000 1.062 45 I CB 1.509 39.385 38.000 -0.207 0.000 1.218 45 I HN 0.003 nan 8.210 nan 0.000 0.442 46 E N 2.944 123.011 120.200 -0.223 0.000 3.187 46 E HA 0.064 4.415 4.350 0.001 0.000 0.297 46 E C 0.320 176.817 176.600 -0.173 0.000 1.515 46 E CA 0.171 56.450 56.400 -0.202 0.000 1.641 46 E CB -0.181 29.462 29.700 -0.095 0.000 1.314 46 E HN 0.355 nan 8.360 nan 0.000 0.462 47 S N 0.750 116.295 115.700 -0.257 0.000 2.718 47 S HA 0.345 4.816 4.470 0.001 0.000 0.294 47 S C -1.238 173.243 174.600 -0.199 0.000 1.157 47 S CA -0.848 57.262 58.200 -0.150 0.000 1.121 47 S CB 0.087 63.223 63.200 -0.106 0.000 1.015 47 S HN 0.337 nan 8.310 nan 0.000 0.479 48 W N 3.929 125.167 121.300 -0.104 0.000 2.287 48 W HA 0.456 5.118 4.660 0.002 0.000 0.313 48 W C 0.492 176.945 176.519 -0.109 0.000 1.267 48 W CA -0.589 56.671 57.345 -0.142 0.000 1.201 48 W CB 0.619 29.922 29.460 -0.261 0.000 1.196 48 W HN 0.493 nan 8.180 nan 0.000 0.536 49 N N 2.150 120.933 118.700 0.137 0.000 2.407 49 N HA 0.165 4.906 4.740 0.001 0.000 0.277 49 N C -1.032 174.529 175.510 0.085 0.000 0.995 49 N CA -0.545 52.559 53.050 0.089 0.000 0.903 49 N CB 1.894 40.420 38.487 0.065 0.000 1.218 49 N HN 0.165 nan 8.380 nan 0.000 0.487 50 S N 2.819 118.557 115.700 0.063 0.000 2.414 50 S HA 0.133 4.604 4.470 0.001 0.000 0.290 50 S C 1.922 176.539 174.600 0.028 0.000 1.160 50 S CA -0.571 57.657 58.200 0.048 0.000 1.069 50 S CB -0.012 63.227 63.200 0.065 0.000 1.012 50 S HN 0.373 nan 8.310 nan 0.000 0.510 51 I N 2.047 122.619 120.570 0.003 0.000 2.333 51 I HA 0.043 4.214 4.170 0.001 0.000 0.246 51 I C 1.360 177.413 176.117 -0.107 0.000 1.106 51 I CA 0.830 62.126 61.300 -0.006 0.000 1.411 51 I CB -1.049 36.971 38.000 0.033 0.000 1.082 51 I HN 0.432 nan 8.210 nan 0.000 0.420 52 S N -0.635 114.922 115.700 -0.239 0.000 2.521 52 S HA 0.382 4.853 4.470 0.001 0.000 0.295 52 S C 0.372 174.896 174.600 -0.127 0.000 1.098 52 S CA -0.456 57.588 58.200 -0.259 0.000 0.999 52 S CB 2.205 65.059 63.200 -0.577 0.000 1.034 52 S HN 0.079 nan 8.310 nan 0.000 0.483 53 Q N 1.423 121.181 119.800 -0.070 0.000 2.250 53 Q HA 0.321 4.662 4.340 0.001 0.000 0.200 53 Q C 0.100 176.068 176.000 -0.052 0.000 0.941 53 Q CA 0.659 56.437 55.803 -0.041 0.000 0.872 53 Q CB 0.590 29.316 28.738 -0.020 0.000 0.965 53 Q HN 0.642 nan 8.270 nan 0.000 0.480 54 c N -0.975 117.599 118.600 -0.042 0.000 2.871 54 c HA 0.754 5.325 4.570 0.001 0.000 0.378 54 c C -1.401 172.704 174.090 0.025 0.000 1.052 54 c CA -0.560 55.755 56.329 -0.023 0.000 1.250 54 c CB 1.220 43.716 42.510 -0.023 0.000 1.689 54 c HN 0.119 nan 8.230 nan 0.000 0.506 55 S N 3.877 119.631 115.700 0.090 0.000 2.720 55 S HA 0.452 4.923 4.470 0.001 0.000 0.278 55 S C -0.885 173.880 174.600 0.275 0.000 1.172 55 S CA -0.235 58.083 58.200 0.198 0.000 1.019 55 S CB 1.186 64.559 63.200 0.289 0.000 1.049 55 S HN 0.832 nan 8.310 nan 0.000 0.483 56 Q N 3.211 123.118 119.800 0.177 0.000 3.091 56 Q HA 0.319 4.660 4.340 0.001 0.000 0.301 56 Q C 0.077 176.171 176.000 0.157 0.000 1.337 56 Q CA -0.204 55.694 55.803 0.158 0.000 1.083 56 Q CB 0.376 29.154 28.738 0.067 0.000 1.477 56 Q HN 0.793 nan 8.270 nan 0.000 0.537 57 T N -3.640 111.044 114.554 0.217 0.000 2.645 57 T HA 0.524 4.874 4.350 0.001 0.000 0.300 57 T C 0.041 174.611 174.700 -0.217 0.000 1.210 57 T CA -0.776 61.325 62.100 0.001 0.000 1.034 57 T CB 0.744 69.594 68.868 -0.031 0.000 1.537 57 T HN 0.236 nan 8.240 nan 0.000 0.492 58 L N 0.910 121.711 121.223 -0.704 0.000 3.333 58 L HA 0.465 4.806 4.340 0.001 0.000 0.299 58 L C -0.139 175.558 176.870 -1.955 0.000 1.256 58 L CA -0.331 53.575 54.840 -1.557 0.000 1.037 58 L CB 0.794 42.328 42.059 -0.875 0.000 1.423 58 L HN 0.927 nan 8.230 nan 0.000 0.605 59 S N -1.556 113.307 115.700 -1.395 0.000 2.562 59 S HA 0.561 5.031 4.470 0.001 0.000 0.274 59 S C -1.524 172.907 174.600 -0.282 0.000 1.160 59 S CA -0.626 56.993 58.200 -0.969 0.000 0.933 59 S CB 1.834 64.428 63.200 -1.010 0.000 1.100 59 S HN 0.068 nan 8.310 nan 0.000 0.468 60 Y N 1.764 121.986 120.300 -0.130 0.000 2.391 60 Y HA 0.521 5.072 4.550 0.001 0.000 0.341 60 Y C -0.990 174.866 175.900 -0.073 0.000 0.965 60 Y CA -0.712 57.391 58.100 0.005 0.000 1.067 60 Y CB 1.724 40.285 38.460 0.169 0.000 1.199 60 Y HN 0.859 nan 8.280 nan 0.000 0.450 61 D N 6.286 126.323 120.400 -0.605 0.000 2.374 61 D HA 0.151 4.792 4.640 0.001 0.000 0.240 61 D C -0.045 176.053 176.300 -0.337 0.000 1.229 61 D CA 0.267 54.017 54.000 -0.416 0.000 0.895 61 D CB 0.564 41.136 40.800 -0.379 0.000 1.046 61 D HN 0.753 nan 8.370 nan 0.000 0.498 62 L N 3.432 124.595 121.223 -0.101 0.000 2.728 62 L HA 0.070 4.411 4.340 0.001 0.000 0.235 62 L C 1.863 178.736 176.870 0.004 0.000 1.197 62 L CA -0.176 54.687 54.840 0.039 0.000 0.992 62 L CB -0.070 42.089 42.059 0.167 0.000 1.263 62 L HN 0.278 nan 8.230 nan 0.000 0.484 63 T N 0.646 115.145 114.554 -0.091 0.000 2.652 63 T HA -0.246 4.105 4.350 0.001 0.000 0.267 63 T C 2.176 176.807 174.700 -0.114 0.000 1.039 63 T CA 1.737 63.718 62.100 -0.199 0.000 1.153 63 T CB -0.012 68.778 68.868 -0.131 0.000 0.863 63 T HN 0.524 nan 8.240 nan 0.000 0.428 64 A N 1.358 124.141 122.820 -0.062 0.000 1.978 64 A HA -0.061 4.260 4.320 0.001 0.000 0.220 64 A C 2.355 179.959 177.584 0.033 0.000 1.170 64 A CA 1.802 53.822 52.037 -0.028 0.000 0.636 64 A CB -0.838 18.149 19.000 -0.021 0.000 0.810 64 A HN 0.557 nan 8.150 nan 0.000 0.448 65 V N -2.806 117.153 119.914 0.075 0.000 3.514 65 V HA 0.191 4.312 4.120 0.001 0.000 0.301 65 V C 1.007 177.220 176.094 0.199 0.000 1.346 65 V CA 1.143 63.530 62.300 0.145 0.000 1.156 65 V CB -0.990 30.941 31.823 0.179 0.000 1.029 65 V HN 0.615 nan 8.190 nan 0.000 0.428 66 T N -3.638 110.975 114.554 0.097 0.000 3.337 66 T HA 0.394 4.745 4.350 0.001 0.000 0.299 66 T C 1.041 175.816 174.700 0.126 0.000 0.998 66 T CA -0.105 61.983 62.100 -0.021 0.000 0.948 66 T CB -0.058 68.735 68.868 -0.125 0.000 1.170 66 T HN 0.272 nan 8.240 nan 0.000 0.508 67 L N 0.831 122.175 121.223 0.201 0.000 2.127 67 L HA -0.019 4.322 4.340 0.001 0.000 0.211 67 L C 1.935 179.091 176.870 0.478 0.000 1.089 67 L CA 1.247 56.297 54.840 0.351 0.000 0.757 67 L CB -0.475 41.654 42.059 0.117 0.000 0.899 67 L HN 0.226 nan 8.230 nan 0.000 0.434 68 D N -0.234 120.398 120.400 0.386 0.000 2.378 68 D HA -0.079 4.562 4.640 0.001 0.000 0.227 68 D C 1.984 178.487 176.300 0.338 0.000 1.012 68 D CA 0.305 54.546 54.000 0.402 0.000 0.905 68 D CB 0.117 41.117 40.800 0.334 0.000 0.895 68 D HN 0.130 nan 8.370 nan 0.000 0.532 69 L N 0.347 121.697 121.223 0.212 0.000 2.010 69 L HA -0.266 4.075 4.340 0.001 0.000 0.219 69 L C 1.111 177.779 176.870 -0.337 0.000 1.077 69 L CA 1.825 56.568 54.840 -0.161 0.000 0.773 69 L CB -0.793 40.913 42.059 -0.588 0.000 0.892 69 L HN 0.103 nan 8.230 nan 0.000 0.436 70 Y N -1.216 118.965 120.300 -0.197 0.000 2.471 70 Y HA 0.106 4.657 4.550 0.001 0.000 0.321 70 Y C 1.367 176.932 175.900 -0.559 0.000 1.195 70 Y CA 0.162 58.026 58.100 -0.393 0.000 1.272 70 Y CB -0.570 37.583 38.460 -0.511 0.000 1.097 70 Y HN 0.346 nan 8.280 nan 0.000 0.507 71 H N -2.767 116.374 119.070 0.119 0.000 3.935 71 H HA 0.199 4.756 4.556 0.001 0.000 0.264 71 H C 0.840 176.202 175.328 0.056 0.000 1.148 71 H CA 0.449 56.548 56.048 0.084 0.000 1.177 71 H CB 0.380 30.202 29.762 0.101 0.000 1.511 71 H HN 0.273 nan 8.280 nan 0.000 0.745 72 S N 0.303 116.090 115.700 0.144 0.000 2.745 72 S HA 0.296 4.767 4.470 0.001 0.000 0.292 72 S C 0.463 175.088 174.600 0.041 0.000 1.127 72 S CA -0.712 57.543 58.200 0.091 0.000 1.007 72 S CB 1.783 65.050 63.200 0.112 0.000 1.165 72 S HN 0.030 nan 8.310 nan 0.000 0.544 73 N N 0.737 119.460 118.700 0.039 0.000 2.546 73 N HA 0.430 5.171 4.740 0.001 0.000 0.286 73 N C 0.448 175.963 175.510 0.009 0.000 1.259 73 N CA 0.790 53.864 53.050 0.039 0.000 0.939 73 N CB 0.021 38.591 38.487 0.138 0.000 1.243 73 N HN 1.075 nan 8.380 nan 0.000 0.511 74 G N 0.208 109.020 108.800 0.021 0.000 2.756 74 G HA2 -0.216 3.745 3.960 0.001 0.000 0.678 74 G HA3 -0.216 3.745 3.960 0.001 0.000 0.678 74 G C -1.501 173.566 174.900 0.279 0.000 1.349 74 G CA -0.717 44.430 45.100 0.077 0.000 0.847 74 G HN 0.156 nan 8.290 nan 0.000 0.548 75 Y N -0.647 119.632 120.300 -0.034 0.000 2.669 75 Y HA 0.877 5.428 4.550 0.001 0.000 0.335 75 Y C 0.638 176.590 175.900 0.087 0.000 1.116 75 Y CA -1.202 56.933 58.100 0.059 0.000 1.081 75 Y CB 1.807 40.359 38.460 0.153 0.000 1.297 75 Y HN 0.627 nan 8.280 nan 0.000 0.484 76 R N 0.953 121.617 120.500 0.273 0.000 2.502 76 R HA 0.785 5.126 4.340 0.001 0.000 0.298 76 R C -1.129 175.443 176.300 0.454 0.000 1.018 76 R CA -0.791 55.487 56.100 0.298 0.000 0.899 76 R CB 1.879 32.261 30.300 0.136 0.000 1.181 76 R HN 0.801 nan 8.270 nan 0.000 0.444 77 A N 3.158 126.312 122.820 0.556 0.000 2.269 77 A HA 0.893 5.214 4.320 0.001 0.000 0.327 77 A C -0.357 177.407 177.584 0.299 0.000 1.112 77 A CA -0.693 51.598 52.037 0.424 0.000 0.865 77 A CB 1.183 20.284 19.000 0.169 0.000 1.227 77 A HN 0.804 nan 8.150 nan 0.000 0.498 78 R N -0.797 119.746 120.500 0.072 0.000 2.604 78 R HA 0.640 4.980 4.340 0.001 0.000 0.261 78 R C -2.230 174.046 176.300 -0.040 0.000 1.080 78 R CA -0.676 55.380 56.100 -0.074 0.000 0.917 78 R CB 1.031 31.065 30.300 -0.442 0.000 1.252 78 R HN 0.444 nan 8.270 nan 0.000 0.456 79 V N 1.833 121.749 119.914 0.003 0.000 2.864 79 V HA 0.699 4.820 4.120 0.001 0.000 0.314 79 V C -0.419 175.655 176.094 -0.033 0.000 1.073 79 V CA -0.925 61.288 62.300 -0.146 0.000 0.956 79 V CB 2.037 33.395 31.823 -0.775 0.000 1.023 79 V HN 0.811 nan 8.190 nan 0.000 0.435 80 R N 1.868 122.220 120.500 -0.247 0.000 2.725 80 R HA 0.804 5.144 4.340 0.001 0.000 0.277 80 R C -0.877 175.282 176.300 -0.236 0.000 0.987 80 R CA -0.430 55.383 56.100 -0.478 0.000 0.901 80 R CB 1.990 31.430 30.300 -1.433 0.000 1.207 80 R HN 0.894 nan 8.270 nan 0.000 0.463 81 A N 2.977 125.720 122.820 -0.128 0.000 2.309 81 A HA 0.541 4.862 4.320 0.001 0.000 0.298 81 A C -0.466 177.011 177.584 -0.178 0.000 1.165 81 A CA -0.498 51.498 52.037 -0.068 0.000 0.821 81 A CB 0.907 19.923 19.000 0.028 0.000 1.102 81 A HN 0.621 nan 8.150 nan 0.000 0.500 82 V N -0.156 119.620 119.914 -0.230 0.000 2.709 82 V HA 0.850 4.971 4.120 0.001 0.000 0.308 82 V C -1.359 174.635 176.094 -0.165 0.000 1.062 82 V CA -0.731 61.470 62.300 -0.165 0.000 0.901 82 V CB 1.924 33.658 31.823 -0.148 0.000 1.003 82 V HN 0.794 nan 8.190 nan 0.000 0.425 83 D N 2.420 122.748 120.400 -0.119 0.000 2.861 83 D HA 0.613 5.254 4.640 0.001 0.000 0.216 83 D C 0.485 176.734 176.300 -0.086 0.000 1.323 83 D CA 1.269 55.206 54.000 -0.105 0.000 0.917 83 D CB 1.873 42.611 40.800 -0.102 0.000 1.582 83 D HN 1.413 nan 8.370 nan 0.000 0.576 84 G N 2.661 111.419 108.800 -0.071 0.000 2.614 84 G HA2 -0.319 3.642 3.960 0.001 0.000 0.303 84 G HA3 -0.319 3.642 3.960 0.001 0.000 0.303 84 G C 1.101 175.962 174.900 -0.065 0.000 1.270 84 G CA 0.876 45.939 45.100 -0.062 0.000 0.988 84 G HN 1.094 nan 8.290 nan 0.000 0.551 85 S N 0.372 116.027 115.700 -0.075 0.000 2.528 85 S HA 0.180 4.651 4.470 0.001 0.000 0.219 85 S C 1.140 175.640 174.600 -0.166 0.000 0.985 85 S CA 1.157 59.306 58.200 -0.085 0.000 0.914 85 S CB -0.088 63.067 63.200 -0.075 0.000 0.776 85 S HN 1.054 nan 8.310 nan 0.000 0.526 86 R N 1.024 121.406 120.500 -0.198 0.000 2.596 86 R HA 0.693 5.033 4.340 0.001 0.000 0.267 86 R C -0.691 175.431 176.300 -0.296 0.000 1.026 86 R CA -0.790 55.104 56.100 -0.343 0.000 1.087 86 R CB 0.258 30.419 30.300 -0.232 0.000 1.132 86 R HN 0.510 nan 8.270 nan 0.000 0.531 87 H N -2.038 116.945 119.070 -0.144 0.000 3.008 87 H HA 0.427 4.984 4.556 0.002 0.000 0.354 87 H C -1.302 173.905 175.328 -0.201 0.000 1.252 87 H CA -1.117 54.810 56.048 -0.203 0.000 1.117 87 H CB 1.025 30.623 29.762 -0.273 0.000 1.857 87 H HN 0.797 nan 8.280 nan 0.000 0.547 88 S N 0.494 116.163 115.700 -0.053 0.000 2.578 88 S HA 0.282 4.753 4.470 0.001 0.000 0.283 88 S C -0.040 174.459 174.600 -0.168 0.000 1.195 88 S CA -1.074 57.077 58.200 -0.082 0.000 1.050 88 S CB 1.207 64.367 63.200 -0.067 0.000 1.012 88 S HN 0.716 nan 8.310 nan 0.000 0.511 89 Q N 0.514 120.256 119.800 -0.096 0.000 2.414 89 Q HA -0.001 4.340 4.340 0.001 0.000 0.288 89 Q C -0.785 175.137 176.000 -0.131 0.000 1.086 89 Q CA 0.596 56.339 55.803 -0.098 0.000 0.943 89 Q CB 0.329 29.063 28.738 -0.007 0.000 1.282 89 Q HN 0.727 nan 8.270 nan 0.000 0.438 90 W N 0.634 121.854 121.300 -0.132 0.000 2.190 90 W HA 0.119 4.781 4.660 0.002 0.000 0.330 90 W C 0.152 176.584 176.519 -0.144 0.000 1.299 90 W CA -0.127 57.102 57.345 -0.195 0.000 1.215 90 W CB 0.924 30.193 29.460 -0.319 0.000 1.147 90 W HN 0.299 nan 8.180 nan 0.000 0.563 91 T N 3.546 118.200 114.554 0.167 0.000 2.912 91 T HA 0.294 4.645 4.350 0.001 0.000 0.326 91 T C -0.180 174.569 174.700 0.081 0.000 1.080 91 T CA -0.675 61.483 62.100 0.096 0.000 1.000 91 T CB -0.087 68.825 68.868 0.072 0.000 1.008 91 T HN 0.311 nan 8.240 nan 0.000 0.473 92 V N 2.502 122.458 119.914 0.070 0.000 3.003 92 V HA 0.663 4.784 4.120 0.001 0.000 0.305 92 V C 0.781 176.976 176.094 0.170 0.000 1.078 92 V CA -0.892 61.467 62.300 0.099 0.000 1.083 92 V CB 0.475 32.376 31.823 0.130 0.000 1.039 92 V HN 0.853 nan 8.190 nan 0.000 0.481 93 T N 0.664 115.360 114.554 0.236 0.000 2.930 93 T HA 0.166 4.516 4.350 0.001 0.000 0.306 93 T C 0.829 175.664 174.700 0.225 0.000 1.045 93 T CA 0.624 62.884 62.100 0.266 0.000 1.134 93 T CB -0.253 68.840 68.868 0.374 0.000 0.961 93 T HN 0.788 nan 8.240 nan 0.000 0.545 94 N N 1.004 119.824 118.700 0.200 0.000 2.223 94 N HA -0.039 4.702 4.740 0.001 0.000 0.185 94 N C 0.852 176.440 175.510 0.131 0.000 1.016 94 N CA 1.182 54.322 53.050 0.149 0.000 0.863 94 N CB 0.118 38.681 38.487 0.127 0.000 0.983 94 N HN 0.910 nan 8.380 nan 0.000 0.429 95 T N -2.469 112.176 114.554 0.152 0.000 2.916 95 T HA 0.355 4.705 4.350 0.001 0.000 0.292 95 T C -0.450 174.316 174.700 0.110 0.000 1.064 95 T CA -0.998 61.165 62.100 0.105 0.000 1.011 95 T CB 2.504 71.423 68.868 0.086 0.000 1.152 95 T HN -0.067 nan 8.240 nan 0.000 0.510 96 R N 0.752 121.262 120.500 0.016 0.000 2.438 96 R HA 0.386 4.727 4.340 0.001 0.000 0.287 96 R C -0.980 175.312 176.300 -0.014 0.000 1.077 96 R CA -0.641 55.441 56.100 -0.030 0.000 1.034 96 R CB 0.170 30.336 30.300 -0.223 0.000 0.993 96 R HN 0.625 nan 8.270 nan 0.000 0.459 97 F N 5.175 124.988 119.950 -0.227 0.000 2.368 97 F HA 0.229 4.757 4.527 0.002 0.000 0.362 97 F C -0.272 175.319 175.800 -0.348 0.000 1.137 97 F CA -0.124 57.605 58.000 -0.451 0.000 1.161 97 F CB 0.314 38.664 39.000 -1.084 0.000 1.265 97 F HN 0.592 nan 8.300 nan 0.000 0.530 98 S N 3.738 118.974 115.700 -0.773 0.000 2.855 98 S HA 0.364 4.835 4.470 0.001 0.000 0.308 98 S C 0.709 174.787 174.600 -0.870 0.000 1.077 98 S CA -0.059 57.713 58.200 -0.713 0.000 0.896 98 S CB 0.916 63.899 63.200 -0.362 0.000 1.339 98 S HN 0.490 nan 8.310 nan 0.000 0.602 99 V N 1.382 120.961 119.914 -0.560 0.000 2.626 99 V HA -0.109 4.012 4.120 0.001 0.000 0.252 99 V C 1.651 177.622 176.094 -0.206 0.000 1.067 99 V CA 2.431 64.501 62.300 -0.383 0.000 1.081 99 V CB -1.384 30.383 31.823 -0.094 0.000 0.686 99 V HN 0.809 nan 8.190 nan 0.000 0.468 100 D N 0.858 121.139 120.400 -0.200 0.000 2.127 100 D HA -0.215 4.426 4.640 0.001 0.000 0.190 100 D C 1.916 178.158 176.300 -0.096 0.000 1.000 100 D CA 2.147 56.078 54.000 -0.115 0.000 0.839 100 D CB -0.330 40.405 40.800 -0.108 0.000 0.955 100 D HN 0.696 nan 8.370 nan 0.000 0.446 101 E N 0.032 120.157 120.200 -0.125 0.000 2.438 101 E HA 0.057 4.408 4.350 0.001 0.000 0.192 101 E C -0.216 176.412 176.600 0.046 0.000 1.110 101 E CA -0.154 56.249 56.400 0.005 0.000 0.893 101 E CB 0.498 30.283 29.700 0.142 0.000 0.990 101 E HN 0.044 nan 8.360 nan 0.000 0.490 102 V N 1.812 121.701 119.914 -0.042 0.000 2.432 102 V HA 0.051 4.172 4.120 0.001 0.000 0.275 102 V C 0.450 176.571 176.094 0.044 0.000 1.043 102 V CA -0.250 62.065 62.300 0.026 0.000 0.925 102 V CB 1.562 33.404 31.823 0.032 0.000 0.985 102 V HN 0.064 nan 8.190 nan 0.000 0.466 103 T N 7.208 121.804 114.554 0.069 0.000 2.737 103 T HA 0.381 4.732 4.350 0.001 0.000 0.296 103 T C 0.130 174.824 174.700 -0.009 0.000 0.922 103 T CA -0.165 61.951 62.100 0.026 0.000 1.079 103 T CB 0.043 68.940 68.868 0.048 0.000 0.892 103 T HN 0.358 nan 8.240 nan 0.000 0.514 104 L N 5.167 126.342 121.223 -0.079 0.000 2.500 104 L HA 0.260 4.601 4.340 0.001 0.000 0.272 104 L C 1.324 178.113 176.870 -0.136 0.000 1.149 104 L CA -0.197 54.556 54.840 -0.145 0.000 0.897 104 L CB -0.259 41.681 42.059 -0.199 0.000 1.178 104 L HN 0.748 nan 8.230 nan 0.000 0.473 105 T N 0.377 114.846 114.554 -0.142 0.000 2.807 105 T HA 0.802 5.153 4.350 0.001 0.000 0.277 105 T C -0.303 174.346 174.700 -0.086 0.000 1.006 105 T CA -0.770 61.277 62.100 -0.088 0.000 1.006 105 T CB 2.111 70.956 68.868 -0.039 0.000 1.274 105 T HN 0.351 nan 8.240 nan 0.000 0.569 106 V N -1.801 118.108 119.914 -0.008 0.000 2.841 106 V HA 0.827 4.948 4.120 0.001 0.000 0.310 106 V C 1.155 177.289 176.094 0.066 0.000 1.090 106 V CA -0.179 62.157 62.300 0.059 0.000 0.930 106 V CB 1.163 33.071 31.823 0.142 0.000 1.014 106 V HN 1.102 nan 8.190 nan 0.000 0.425 107 G N 3.098 111.946 108.800 0.079 0.000 2.545 107 G HA2 0.188 4.149 3.960 0.001 0.000 0.217 107 G HA3 0.188 4.149 3.960 0.001 0.000 0.217 107 G C 0.670 175.617 174.900 0.079 0.000 1.218 107 G CA 1.678 46.823 45.100 0.076 0.000 0.787 107 G HN 1.984 nan 8.290 nan 0.000 0.571 108 S N -3.405 112.351 115.700 0.093 0.000 2.671 108 S HA 0.533 5.004 4.470 0.001 0.000 0.270 108 S C -1.742 172.919 174.600 0.102 0.000 1.166 108 S CA -0.362 57.893 58.200 0.092 0.000 0.868 108 S CB 1.652 64.895 63.200 0.071 0.000 1.190 108 S HN 0.788 nan 8.310 nan 0.000 0.494 109 V N 1.295 121.265 119.914 0.094 0.000 2.777 109 V HA 0.625 4.746 4.120 0.001 0.000 0.306 109 V C -1.045 175.080 176.094 0.052 0.000 1.112 109 V CA -0.627 61.728 62.300 0.091 0.000 0.917 109 V CB 1.595 33.517 31.823 0.165 0.000 1.018 109 V HN 0.962 nan 8.190 nan 0.000 0.426 110 N N 2.832 121.535 118.700 0.005 0.000 2.362 110 N HA 0.761 5.502 4.740 0.001 0.000 0.298 110 N C -1.321 174.155 175.510 -0.056 0.000 1.048 110 N CA -0.510 52.530 53.050 -0.016 0.000 0.858 110 N CB 1.454 39.927 38.487 -0.023 0.000 1.218 110 N HN 0.669 nan 8.380 nan 0.000 0.488 111 L N 1.959 123.149 121.223 -0.055 0.000 2.329 111 L HA 0.515 4.856 4.340 0.001 0.000 0.279 111 L C -0.314 176.465 176.870 -0.152 0.000 1.014 111 L CA -0.643 54.136 54.840 -0.102 0.000 0.814 111 L CB 1.742 43.762 42.059 -0.064 0.000 1.257 111 L HN 0.458 nan 8.230 nan 0.000 0.424 112 E N 3.925 123.989 120.200 -0.226 0.000 2.224 112 E HA 0.369 4.720 4.350 0.001 0.000 0.265 112 E C -0.785 175.498 176.600 -0.528 0.000 0.878 112 E CA -0.617 55.584 56.400 -0.332 0.000 0.759 112 E CB 2.663 32.231 29.700 -0.220 0.000 1.164 112 E HN 0.494 nan 8.360 nan 0.000 0.414 113 I N 1.306 121.537 120.570 -0.566 0.000 2.278 113 I HA 0.325 4.496 4.170 0.001 0.000 0.296 113 I C 0.052 175.760 176.117 -0.681 0.000 1.121 113 I CA -0.349 60.626 61.300 -0.542 0.000 1.267 113 I CB -0.208 37.585 38.000 -0.344 0.000 1.447 113 I HN 0.421 nan 8.210 nan 0.000 0.509 114 H N 3.835 122.661 119.070 -0.407 0.000 3.463 114 H HA 0.333 4.889 4.556 0.001 0.000 0.213 114 H C 1.019 176.361 175.328 0.023 0.000 1.629 114 H CA -0.738 55.199 56.048 -0.185 0.000 1.681 114 H CB 0.050 29.759 29.762 -0.089 0.000 1.239 114 H HN 0.515 nan 8.280 nan 0.000 0.948 115 N N 0.160 119.147 118.700 0.477 0.000 1.876 115 N HA -0.250 4.491 4.740 0.001 0.000 0.139 115 N C 1.037 176.684 175.510 0.229 0.000 0.592 115 N CA 2.752 56.010 53.050 0.347 0.000 0.827 115 N CB -0.541 38.148 38.487 0.335 0.000 0.828 115 N HN 0.817 nan 8.380 nan 0.000 1.260 116 G N -1.452 107.527 108.800 0.299 0.000 4.983 116 G HA2 0.265 4.225 3.960 0.001 0.000 0.209 116 G HA3 0.265 4.225 3.960 0.001 0.000 0.209 116 G C -0.374 174.636 174.900 0.183 0.000 0.863 116 G CA 0.069 45.255 45.100 0.143 0.000 0.793 116 G HN 0.433 nan 8.290 nan 0.000 0.341 117 F N -0.431 119.497 119.950 -0.037 0.000 2.640 117 F HA 0.874 5.401 4.527 0.001 0.000 0.324 117 F C -1.271 174.484 175.800 -0.076 0.000 1.077 117 F CA -1.899 56.074 58.000 -0.045 0.000 0.965 117 F CB 1.547 40.545 39.000 -0.004 0.000 1.351 117 F HN -0.128 nan 8.300 nan 0.000 0.487 118 I N 3.197 123.448 120.570 -0.533 0.000 2.418 118 I HA 0.328 4.499 4.170 0.001 0.000 0.287 118 I C -1.236 174.591 176.117 -0.483 0.000 1.008 118 I CA -1.000 59.913 61.300 -0.646 0.000 1.104 118 I CB 1.965 39.726 38.000 -0.399 0.000 1.264 118 I HN 0.614 nan 8.210 nan 0.000 0.438 119 L N 6.587 127.468 121.223 -0.569 0.000 2.357 119 L HA 0.871 5.212 4.340 0.001 0.000 0.273 119 L C -0.035 176.645 176.870 -0.317 0.000 1.080 119 L CA 0.297 54.979 54.840 -0.263 0.000 0.803 119 L CB 1.510 43.515 42.059 -0.091 0.000 1.174 119 L HN 0.626 nan 8.230 nan 0.000 0.443 120 G N 4.072 112.551 108.800 -0.536 0.000 2.739 120 G HA2 0.503 4.464 3.960 0.001 0.000 0.292 120 G HA3 0.503 4.464 3.960 0.001 0.000 0.292 120 G C -1.819 172.575 174.900 -0.843 0.000 1.444 120 G CA -0.831 43.852 45.100 -0.696 0.000 1.144 120 G HN 0.774 nan 8.290 nan 0.000 0.550 121 K N 1.416 121.569 120.400 -0.411 0.000 2.207 121 K HA 0.721 5.042 4.320 0.001 0.000 0.255 121 K C -0.738 175.779 176.600 -0.138 0.000 0.941 121 K CA -1.002 55.122 56.287 -0.272 0.000 0.825 121 K CB 2.643 35.056 32.500 -0.146 0.000 1.119 121 K HN 0.291 nan 8.250 nan 0.000 0.430 122 I N 3.334 123.860 120.570 -0.074 0.000 2.313 122 I HA 0.046 4.217 4.170 0.001 0.000 0.286 122 I C -0.039 176.124 176.117 0.076 0.000 1.091 122 I CA -0.786 60.538 61.300 0.040 0.000 1.216 122 I CB 1.085 39.118 38.000 0.055 0.000 1.434 122 I HN 0.459 nan 8.210 nan 0.000 0.487 123 Q N 5.582 125.426 119.800 0.074 0.000 2.244 123 Q HA 0.151 4.492 4.340 0.001 0.000 0.276 123 Q C -0.193 175.887 176.000 0.133 0.000 1.122 123 Q CA 0.010 55.866 55.803 0.088 0.000 0.920 123 Q CB 0.663 29.443 28.738 0.069 0.000 1.186 123 Q HN 0.468 nan 8.270 nan 0.000 0.393 124 L N 5.663 126.990 121.223 0.173 0.000 2.473 124 L HA 0.147 4.488 4.340 0.001 0.000 0.265 124 L C -1.750 175.208 176.870 0.146 0.000 1.243 124 L CA -0.974 54.008 54.840 0.237 0.000 0.822 124 L CB -0.609 41.685 42.059 0.391 0.000 1.101 124 L HN 0.457 nan 8.230 nan 0.000 0.507 125 P HA 0.109 nan 4.420 nan 0.000 0.276 125 P C -1.151 176.252 177.300 0.171 0.000 1.235 125 P CA -0.270 62.868 63.100 0.063 0.000 0.772 125 P CB 0.652 32.336 31.700 -0.026 0.000 0.871 126 R N 3.942 124.542 120.500 0.166 0.000 2.402 126 R HA 0.361 4.702 4.340 0.001 0.000 0.290 126 R C -2.024 174.365 176.300 0.149 0.000 1.321 126 R CA -1.561 54.649 56.100 0.182 0.000 1.283 126 R CB 0.435 30.810 30.300 0.125 0.000 1.111 126 R HN 0.496 nan 8.270 nan 0.000 0.578 127 P HA 0.166 nan 4.420 nan 0.000 0.286 127 P C 0.463 177.785 177.300 0.037 0.000 1.269 127 P CA -0.499 62.671 63.100 0.117 0.000 0.787 127 P CB 1.427 33.233 31.700 0.177 0.000 0.920 128 K N 2.973 123.383 120.400 0.017 0.000 2.000 128 K HA -0.160 4.161 4.320 0.001 0.000 0.218 128 K C 1.171 177.721 176.600 -0.083 0.000 1.053 128 K CA 1.445 57.720 56.287 -0.019 0.000 0.946 128 K CB -0.664 31.831 32.500 -0.008 0.000 0.723 128 K HN 0.352 nan 8.250 nan 0.000 0.446 129 M N 1.721 121.257 119.600 -0.107 0.000 3.201 129 M HA 0.123 4.604 4.480 0.001 0.000 0.194 129 M C -0.289 175.715 176.300 -0.494 0.000 1.313 129 M CA -0.060 55.112 55.300 -0.214 0.000 1.332 129 M CB -0.087 32.421 32.600 -0.153 0.000 1.542 129 M HN 0.294 nan 8.290 nan 0.000 0.428 130 A N 0.765 123.312 122.820 -0.455 0.000 2.311 130 A HA 0.715 5.036 4.320 0.001 0.000 0.306 130 A C -2.490 174.871 177.584 -0.371 0.000 1.189 130 A CA -1.542 50.063 52.037 -0.721 0.000 0.791 130 A CB 0.534 19.303 19.000 -0.385 0.000 1.172 130 A HN 0.167 nan 8.150 nan 0.000 0.481 131 P HA 0.156 nan 4.420 nan 0.000 0.267 131 P C 1.102 178.374 177.300 -0.046 0.000 1.201 131 P CA 0.597 63.609 63.100 -0.146 0.000 0.775 131 P CB 0.800 32.448 31.700 -0.088 0.000 0.854 132 A N 2.808 125.618 122.820 -0.016 0.000 1.898 132 A HA -0.210 4.111 4.320 0.001 0.000 0.216 132 A C 1.872 179.483 177.584 0.045 0.000 1.181 132 A CA 1.343 53.391 52.037 0.019 0.000 0.620 132 A CB -1.112 17.894 19.000 0.010 0.000 0.819 132 A HN 0.712 nan 8.150 nan 0.000 0.442 133 Q N -0.054 119.769 119.800 0.038 0.000 2.368 133 Q HA -0.145 4.196 4.340 0.001 0.000 0.210 133 Q C -0.828 175.238 176.000 0.111 0.000 0.982 133 Q CA 1.169 57.005 55.803 0.056 0.000 0.884 133 Q CB -0.469 28.288 28.738 0.033 0.000 0.933 133 Q HN 0.517 nan 8.270 nan 0.000 0.460 134 D N 1.640 122.123 120.400 0.140 0.000 2.432 134 D HA 0.187 4.827 4.640 0.001 0.000 0.265 134 D C -0.927 175.528 176.300 0.258 0.000 1.160 134 D CA -0.027 54.095 54.000 0.204 0.000 0.911 134 D CB 1.415 42.382 40.800 0.279 0.000 1.052 134 D HN -0.003 nan 8.370 nan 0.000 0.508 135 T N 0.273 114.964 114.554 0.228 0.000 2.934 135 T HA 0.036 4.387 4.350 0.001 0.000 0.283 135 T C 1.094 175.995 174.700 0.336 0.000 1.005 135 T CA -0.377 61.894 62.100 0.285 0.000 1.041 135 T CB 0.868 69.834 68.868 0.163 0.000 1.042 135 T HN 0.224 nan 8.240 nan 0.000 0.505 136 Y N 2.204 122.561 120.300 0.095 0.000 2.298 136 Y HA -0.083 4.468 4.550 0.001 0.000 0.287 136 Y C 1.883 177.722 175.900 -0.101 0.000 1.164 136 Y CA 1.813 59.725 58.100 -0.312 0.000 1.229 136 Y CB -0.242 37.913 38.460 -0.508 0.000 0.977 136 Y HN 0.753 nan 8.280 nan 0.000 0.538 137 E N -1.115 119.077 120.200 -0.013 0.000 2.122 137 E HA -0.089 4.262 4.350 0.001 0.000 0.190 137 E C 2.524 179.068 176.600 -0.095 0.000 0.977 137 E CA 0.989 57.332 56.400 -0.096 0.000 0.820 137 E CB -0.378 29.301 29.700 -0.036 0.000 0.770 137 E HN 0.305 nan 8.360 nan 0.000 0.462 138 S N 0.511 116.188 115.700 -0.038 0.000 2.349 138 S HA -0.146 4.325 4.470 0.001 0.000 0.216 138 S C 1.912 176.430 174.600 -0.136 0.000 1.033 138 S CA 1.321 59.489 58.200 -0.054 0.000 1.021 138 S CB -0.266 62.947 63.200 0.022 0.000 0.968 138 S HN 0.143 nan 8.310 nan 0.000 0.426 139 I N 0.800 121.253 120.570 -0.195 0.000 2.118 139 I HA -0.123 4.048 4.170 0.001 0.000 0.241 139 I C 0.909 176.682 176.117 -0.574 0.000 1.070 139 I CA 1.435 62.456 61.300 -0.464 0.000 1.327 139 I CB -1.905 35.618 38.000 -0.795 0.000 1.034 139 I HN 0.288 nan 8.210 nan 0.000 0.405 140 F N 1.915 121.787 119.950 -0.129 0.000 2.441 140 F HA 0.185 4.712 4.527 0.001 0.000 0.337 140 F C 1.816 177.438 175.800 -0.297 0.000 1.182 140 F CA -0.571 57.297 58.000 -0.221 0.000 1.279 140 F CB 0.208 39.015 39.000 -0.322 0.000 1.614 140 F HN -0.014 nan 8.300 nan 0.000 0.574 141 S N -0.112 115.460 115.700 -0.215 0.000 2.345 141 S HA -0.087 4.384 4.470 0.001 0.000 0.220 141 S C 0.452 174.771 174.600 -0.467 0.000 1.031 141 S CA 0.905 58.848 58.200 -0.427 0.000 0.996 141 S CB -0.202 62.599 63.200 -0.665 0.000 0.882 141 S HN 0.386 nan 8.310 nan 0.000 0.445 142 H N -0.645 118.231 119.070 -0.323 0.000 2.690 142 H HA 0.540 5.096 4.556 0.001 0.000 0.368 142 H C -0.660 174.284 175.328 -0.639 0.000 1.150 142 H CA -1.449 54.246 56.048 -0.589 0.000 1.174 142 H CB 1.139 30.324 29.762 -0.962 0.000 1.684 142 H HN 0.222 nan 8.280 nan 0.000 0.538 143 F N -1.540 118.458 119.950 0.081 0.000 2.216 143 F HA -0.185 4.343 4.527 0.001 0.000 0.278 143 F C 0.381 176.129 175.800 -0.088 0.000 0.643 143 F CA -0.437 57.556 58.000 -0.011 0.000 1.931 143 F CB -1.837 37.160 39.000 -0.006 0.000 2.406 143 F HN 0.377 nan 8.300 nan 0.000 0.291 144 R N 1.860 122.389 120.500 0.049 0.000 2.288 144 R HA 0.422 4.763 4.340 0.001 0.000 0.330 144 R C 0.363 176.670 176.300 0.010 0.000 1.069 144 R CA 0.166 56.219 56.100 -0.079 0.000 0.941 144 R CB 0.722 30.992 30.300 -0.050 0.000 0.998 144 R HN 0.372 nan 8.270 nan 0.000 0.452 145 E N 2.451 122.562 120.200 -0.149 0.000 2.277 145 E HA 0.385 4.736 4.350 0.001 0.000 0.266 145 E C -1.187 175.289 176.600 -0.207 0.000 0.901 145 E CA -0.877 55.523 56.400 0.000 0.000 0.782 145 E CB 1.968 31.646 29.700 -0.036 0.000 1.228 145 E HN 0.287 nan 8.360 nan 0.000 0.424 146 Y N -0.005 120.236 120.300 -0.098 0.000 2.545 146 Y HA 0.366 4.917 4.550 0.002 0.000 0.348 146 Y C -0.321 175.486 175.900 -0.156 0.000 1.002 146 Y CA -1.159 56.859 58.100 -0.135 0.000 1.039 146 Y CB 1.770 40.173 38.460 -0.094 0.000 1.271 146 Y HN 0.450 nan 8.280 nan 0.000 0.467 147 E N 1.615 121.762 120.200 -0.089 0.000 2.166 147 E HA 0.698 5.049 4.350 0.001 0.000 0.275 147 E C -1.570 175.027 176.600 -0.005 0.000 0.941 147 E CA -0.390 55.973 56.400 -0.062 0.000 0.784 147 E CB 1.070 30.686 29.700 -0.140 0.000 1.115 147 E HN 0.516 nan 8.360 nan 0.000 0.399 148 I N 2.764 123.396 120.570 0.102 0.000 2.465 148 I HA 0.545 4.715 4.170 0.001 0.000 0.291 148 I C -0.685 175.579 176.117 0.245 0.000 1.014 148 I CA -0.662 60.705 61.300 0.112 0.000 1.093 148 I CB 2.154 40.019 38.000 -0.226 0.000 1.267 148 I HN 0.498 nan 8.210 nan 0.000 0.431 149 A N 7.220 130.232 122.820 0.320 0.000 2.311 149 A HA 0.855 5.176 4.320 0.001 0.000 0.306 149 A C -0.875 176.821 177.584 0.186 0.000 1.189 149 A CA -0.370 51.760 52.037 0.154 0.000 0.791 149 A CB 0.263 19.220 19.000 -0.072 0.000 1.172 149 A HN 0.537 nan 8.150 nan 0.000 0.481 150 I N 1.729 122.353 120.570 0.090 0.000 2.378 150 I HA 0.554 4.725 4.170 0.001 0.000 0.291 150 I C 0.387 176.404 176.117 -0.167 0.000 0.992 150 I CA -0.278 61.048 61.300 0.043 0.000 1.154 150 I CB 1.703 39.750 38.000 0.079 0.000 1.315 150 I HN 0.746 nan 8.210 nan 0.000 0.448 151 R N 5.066 125.379 120.500 -0.313 0.000 2.732 151 R HA 0.652 4.993 4.340 0.001 0.000 0.278 151 R C -1.007 175.041 176.300 -0.419 0.000 0.976 151 R CA -0.788 54.920 56.100 -0.654 0.000 0.963 151 R CB 1.311 31.002 30.300 -1.015 0.000 1.150 151 R HN 0.553 nan 8.270 nan 0.000 0.478 152 K N 2.119 122.240 120.400 -0.465 0.000 2.207 152 K HA 0.518 4.839 4.320 0.001 0.000 0.255 152 K C -1.353 175.048 176.600 -0.332 0.000 0.941 152 K CA -0.891 55.103 56.287 -0.488 0.000 0.825 152 K CB 2.420 34.608 32.500 -0.521 0.000 1.119 152 K HN 0.237 nan 8.250 nan 0.000 0.430 153 V N 3.237 122.984 119.914 -0.279 0.000 2.808 153 V HA 0.278 4.399 4.120 0.001 0.000 0.308 153 V C -2.559 173.461 176.094 -0.123 0.000 1.099 153 V CA -2.225 59.981 62.300 -0.156 0.000 0.920 153 V CB 2.088 33.858 31.823 -0.088 0.000 1.014 153 V HN 0.646 nan 8.190 nan 0.000 0.425 154 P HA 0.451 nan 4.420 nan 0.000 0.268 154 P C 0.158 177.393 177.300 -0.107 0.000 1.204 154 P CA 0.600 63.654 63.100 -0.077 0.000 0.768 154 P CB 0.739 32.408 31.700 -0.052 0.000 0.842 155 G N 1.498 110.240 108.800 -0.096 0.000 2.494 155 G HA2 0.318 4.279 3.960 0.001 0.000 0.308 155 G HA3 0.318 4.279 3.960 0.001 0.000 0.308 155 G C -1.850 173.007 174.900 -0.071 0.000 1.263 155 G CA -0.412 44.621 45.100 -0.111 0.000 0.840 155 G HN 0.316 nan 8.290 nan 0.000 0.479 156 Q N -0.656 119.096 119.800 -0.079 0.000 2.248 156 Q HA 0.374 4.715 4.340 0.001 0.000 0.263 156 Q C -0.779 175.205 176.000 -0.026 0.000 1.007 156 Q CA -0.886 54.906 55.803 -0.018 0.000 0.877 156 Q CB 2.433 31.163 28.738 -0.014 0.000 1.315 156 Q HN 0.465 nan 8.270 nan 0.000 0.454 157 F N 2.233 122.134 119.950 -0.082 0.000 2.600 157 F HA -0.041 4.487 4.527 0.002 0.000 0.369 157 F C 0.267 176.076 175.800 0.014 0.000 1.164 157 F CA 0.060 58.024 58.000 -0.059 0.000 1.375 157 F CB -0.124 38.899 39.000 0.038 0.000 1.633 157 F HN 0.243 nan 8.300 nan 0.000 0.624 158 T N -1.956 112.417 114.554 -0.302 0.000 2.950 158 T HA 0.646 4.997 4.350 0.001 0.000 0.288 158 T C -0.748 173.694 174.700 -0.430 0.000 1.035 158 T CA -0.627 61.381 62.100 -0.152 0.000 1.028 158 T CB 2.009 70.829 68.868 -0.079 0.000 1.109 158 T HN 0.006 nan 8.240 nan 0.000 0.514 159 F N -0.364 119.391 119.950 -0.325 0.000 2.603 159 F HA 0.646 5.174 4.527 0.002 0.000 0.317 159 F C 0.371 175.896 175.800 -0.458 0.000 1.066 159 F CA -0.978 56.774 58.000 -0.413 0.000 0.941 159 F CB 2.143 40.818 39.000 -0.543 0.000 1.291 159 F HN 0.664 nan 8.300 nan 0.000 0.472 160 T N -0.476 113.932 114.554 -0.242 0.000 2.895 160 T HA 0.577 4.928 4.350 0.001 0.000 0.283 160 T C -1.181 173.309 174.700 -0.350 0.000 1.014 160 T CA -0.756 61.219 62.100 -0.207 0.000 1.037 160 T CB 1.046 69.874 68.868 -0.065 0.000 1.006 160 T HN 0.422 nan 8.240 nan 0.000 0.468 161 H N 0.492 119.603 119.070 0.067 0.000 2.495 161 H HA 0.750 5.307 4.556 0.002 0.000 0.348 161 H C 0.010 175.376 175.328 0.062 0.000 1.113 161 H CA -0.829 55.265 56.048 0.077 0.000 1.195 161 H CB 1.768 31.570 29.762 0.067 0.000 1.521 161 H HN 0.537 nan 8.280 nan 0.000 0.509 162 K N 1.312 121.806 120.400 0.157 0.000 2.430 162 K HA 0.602 4.922 4.320 0.001 0.000 0.268 162 K C -1.523 175.115 176.600 0.063 0.000 1.043 162 K CA -1.088 55.249 56.287 0.084 0.000 0.899 162 K CB 2.315 34.834 32.500 0.031 0.000 1.472 162 K HN 0.542 nan 8.250 nan 0.000 0.451 163 K N 1.258 121.678 120.400 0.034 0.000 2.543 163 K HA 0.384 4.705 4.320 0.001 0.000 0.255 163 K C -1.391 175.228 176.600 0.031 0.000 0.934 163 K CA -0.789 55.514 56.287 0.026 0.000 0.810 163 K CB 1.828 34.347 32.500 0.033 0.000 1.315 163 K HN 0.438 nan 8.250 nan 0.000 0.433 164 V N -0.144 119.796 119.914 0.044 0.000 3.182 164 V HA 0.642 4.763 4.120 0.001 0.000 0.311 164 V C -0.317 175.820 176.094 0.072 0.000 1.221 164 V CA -0.696 61.650 62.300 0.077 0.000 1.060 164 V CB 1.951 33.837 31.823 0.104 0.000 1.164 164 V HN 0.871 nan 8.190 nan 0.000 0.466 165 K N -1.054 119.318 120.400 -0.046 0.000 2.589 165 K HA 0.435 4.755 4.320 0.001 0.000 0.198 165 K C -1.067 175.184 176.600 -0.581 0.000 1.114 165 K CA -0.262 55.870 56.287 -0.259 0.000 1.070 165 K CB 0.380 32.660 32.500 -0.367 0.000 0.860 165 K HN 0.954 nan 8.250 nan 0.000 0.536 166 H N -1.115 118.002 119.070 0.077 0.000 3.016 166 H HA 0.194 4.751 4.556 0.002 0.000 0.362 166 H C -0.310 174.917 175.328 -0.168 0.000 1.233 166 H CA -0.905 55.149 56.048 0.009 0.000 1.124 166 H CB 1.397 31.171 29.762 0.019 0.000 1.850 166 H HN -0.143 nan 8.280 nan 0.000 0.549 167 E N 0.833 121.004 120.200 -0.049 0.000 2.516 167 E HA -0.037 4.314 4.350 0.001 0.000 0.199 167 E C -0.208 176.315 176.600 -0.130 0.000 1.069 167 E CA 0.277 56.559 56.400 -0.197 0.000 0.876 167 E CB 0.157 29.825 29.700 -0.054 0.000 0.843 167 E HN 0.343 nan 8.360 nan 0.000 0.530 168 Q N 0.653 120.418 119.800 -0.060 0.000 2.290 168 Q HA 0.424 4.765 4.340 0.001 0.000 0.269 168 Q C -0.603 175.357 176.000 -0.067 0.000 1.016 168 Q CA -0.772 54.928 55.803 -0.171 0.000 0.754 168 Q CB 0.622 29.290 28.738 -0.117 0.000 1.247 168 Q HN 0.088 nan 8.270 nan 0.000 0.451 169 F N -0.697 119.252 119.950 -0.001 0.000 2.664 169 F HA 0.888 5.416 4.527 0.001 0.000 0.329 169 F C -0.414 175.428 175.800 0.070 0.000 1.090 169 F CA -1.083 56.940 58.000 0.038 0.000 0.978 169 F CB 1.489 40.504 39.000 0.026 0.000 1.378 169 F HN 0.490 nan 8.300 nan 0.000 0.495 170 S N 0.363 116.293 115.700 0.383 0.000 2.627 170 S HA 0.863 5.334 4.470 0.001 0.000 0.283 170 S C -1.505 173.312 174.600 0.362 0.000 1.127 170 S CA -0.935 57.471 58.200 0.342 0.000 0.863 170 S CB 2.011 65.447 63.200 0.393 0.000 1.121 170 S HN 0.804 nan 8.310 nan 0.000 0.479 171 L N 1.909 123.304 121.223 0.286 0.000 2.457 171 L HA 0.400 4.741 4.340 0.001 0.000 0.266 171 L C -0.601 176.375 176.870 0.176 0.000 0.979 171 L CA -0.931 54.034 54.840 0.207 0.000 0.857 171 L CB 1.695 43.858 42.059 0.174 0.000 1.213 171 L HN 0.756 nan 8.230 nan 0.000 0.418 172 L N 0.675 121.998 121.223 0.167 0.000 2.745 172 L HA 0.149 4.490 4.340 0.001 0.000 0.273 172 L C 0.008 176.957 176.870 0.131 0.000 1.156 172 L CA 0.261 55.188 54.840 0.145 0.000 0.982 172 L CB -0.782 41.341 42.059 0.107 0.000 1.295 172 L HN 0.479 nan 8.230 nan 0.000 0.483 173 T N 2.050 116.676 114.554 0.119 0.000 2.875 173 T HA 0.234 4.585 4.350 0.001 0.000 0.284 173 T C 1.076 175.846 174.700 0.117 0.000 0.995 173 T CA -0.497 61.663 62.100 0.101 0.000 1.060 173 T CB 1.813 70.670 68.868 -0.018 0.000 0.967 173 T HN 0.701 nan 8.240 nan 0.000 0.476 174 S N 1.197 116.987 115.700 0.149 0.000 2.540 174 S HA 0.355 4.826 4.470 0.001 0.000 0.218 174 S C 1.829 176.491 174.600 0.103 0.000 0.977 174 S CA 0.196 58.462 58.200 0.110 0.000 0.918 174 S CB 0.005 63.262 63.200 0.095 0.000 0.806 174 S HN 1.112 nan 8.310 nan 0.000 0.496 175 G N 3.047 111.922 108.800 0.125 0.000 2.900 175 G HA2 -0.384 3.577 3.960 0.001 0.000 0.223 175 G HA3 -0.384 3.577 3.960 0.001 0.000 0.223 175 G C 0.709 175.677 174.900 0.115 0.000 1.293 175 G CA 0.304 45.464 45.100 0.101 0.000 0.792 175 G HN 0.659 nan 8.290 nan 0.000 0.527 176 E N 1.284 121.540 120.200 0.094 0.000 2.527 176 E HA 0.300 4.650 4.350 0.001 0.000 0.204 176 E C 0.672 177.303 176.600 0.052 0.000 1.132 176 E CA 0.644 57.081 56.400 0.062 0.000 0.905 176 E CB -0.084 29.636 29.700 0.032 0.000 0.875 176 E HN 0.462 nan 8.360 nan 0.000 0.548 177 V N -0.027 119.957 119.914 0.116 0.000 2.975 177 V HA 0.412 4.533 4.120 0.001 0.000 0.318 177 V C 1.195 177.354 176.094 0.109 0.000 1.077 177 V CA -0.134 62.185 62.300 0.032 0.000 1.000 177 V CB 1.772 33.441 31.823 -0.257 0.000 1.066 177 V HN 0.268 nan 8.190 nan 0.000 0.452 178 G N 0.534 109.351 108.800 0.029 0.000 3.044 178 G HA2 0.377 4.338 3.960 0.001 0.000 0.223 178 G HA3 0.377 4.338 3.960 0.001 0.000 0.223 178 G C 0.153 175.105 174.900 0.087 0.000 1.123 178 G CA 0.262 45.394 45.100 0.053 0.000 0.765 178 G HN 0.660 nan 8.290 nan 0.000 0.546 179 E N -1.083 119.188 120.200 0.117 0.000 2.470 179 E HA 0.372 4.722 4.350 0.001 0.000 0.287 179 E C -1.914 174.793 176.600 0.179 0.000 1.126 179 E CA -0.691 55.827 56.400 0.197 0.000 0.902 179 E CB 1.057 30.796 29.700 0.065 0.000 1.196 179 E HN 0.016 nan 8.360 nan 0.000 0.430 180 F N 1.195 121.118 119.950 -0.045 0.000 2.576 180 F HA 0.659 5.187 4.527 0.001 0.000 0.313 180 F C -0.367 175.410 175.800 -0.037 0.000 1.078 180 F CA -0.838 57.130 58.000 -0.053 0.000 0.921 180 F CB 1.895 40.871 39.000 -0.039 0.000 1.232 180 F HN 0.371 nan 8.300 nan 0.000 0.459 181 c N 2.006 120.675 118.600 0.115 0.000 2.626 181 c HA 0.890 5.461 4.570 0.001 0.000 0.310 181 c C -0.531 173.627 174.090 0.113 0.000 1.191 181 c CA -0.848 55.536 56.329 0.092 0.000 1.517 181 c CB 1.587 44.123 42.510 0.044 0.000 2.102 181 c HN 0.576 nan 8.230 nan 0.000 0.479 182 V N 2.161 122.168 119.914 0.154 0.000 3.040 182 V HA 0.665 4.785 4.120 0.001 0.000 0.312 182 V C -0.787 175.445 176.094 0.230 0.000 1.115 182 V CA -0.621 61.795 62.300 0.192 0.000 0.998 182 V CB 1.949 33.898 31.823 0.210 0.000 1.042 182 V HN 0.953 nan 8.190 nan 0.000 0.433 183 Q N 0.471 120.443 119.800 0.285 0.000 2.501 183 Q HA 0.844 5.185 4.340 0.001 0.000 0.288 183 Q C -1.759 174.498 176.000 0.428 0.000 1.051 183 Q CA -0.692 55.333 55.803 0.369 0.000 0.788 183 Q CB 3.092 32.087 28.738 0.427 0.000 1.469 183 Q HN 0.515 nan 8.270 nan 0.000 0.416 184 V N 0.900 121.018 119.914 0.340 0.000 3.102 184 V HA 0.668 4.789 4.120 0.001 0.000 0.312 184 V C -1.377 174.554 176.094 -0.272 0.000 1.135 184 V CA -0.788 61.567 62.300 0.092 0.000 1.022 184 V CB 2.376 34.295 31.823 0.160 0.000 1.056 184 V HN 0.721 nan 8.190 nan 0.000 0.436 185 K N 3.894 123.958 120.400 -0.559 0.000 2.695 185 K HA 0.505 4.826 4.320 0.001 0.000 0.255 185 K C -3.072 173.230 176.600 -0.496 0.000 1.016 185 K CA -1.043 54.754 56.287 -0.817 0.000 0.928 185 K CB 2.437 33.854 32.500 -1.806 0.000 1.235 185 K HN 0.409 nan 8.250 nan 0.000 0.467 186 P HA 0.376 nan 4.420 nan 0.000 0.278 186 P C -1.043 176.004 177.300 -0.422 0.000 1.258 186 P CA -0.363 62.427 63.100 -0.516 0.000 0.811 186 P CB 1.581 33.019 31.700 -0.436 0.000 1.063 187 S N -1.060 114.367 115.700 -0.455 0.000 2.656 187 S HA 0.451 4.922 4.470 0.001 0.000 0.265 187 S C -1.546 172.856 174.600 -0.330 0.000 1.132 187 S CA -0.717 57.281 58.200 -0.337 0.000 0.819 187 S CB 0.649 63.696 63.200 -0.255 0.000 1.119 187 S HN 0.188 nan 8.310 nan 0.000 0.476 188 V N 1.865 121.624 119.914 -0.258 0.000 2.462 188 V HA 0.676 4.797 4.120 0.001 0.000 0.288 188 V C 1.348 177.386 176.094 -0.093 0.000 1.020 188 V CA -0.188 62.014 62.300 -0.163 0.000 0.857 188 V CB 0.739 32.430 31.823 -0.220 0.000 1.013 188 V HN 1.399 nan 8.190 nan 0.000 0.431 189 A N 3.773 126.542 122.820 -0.085 0.000 2.009 189 A HA -0.218 4.103 4.320 0.001 0.000 0.222 189 A C 2.299 179.783 177.584 -0.166 0.000 1.175 189 A CA 2.736 54.684 52.037 -0.149 0.000 0.651 189 A CB -0.369 18.500 19.000 -0.219 0.000 0.815 189 A HN 1.138 nan 8.150 nan 0.000 0.459 190 S N -0.975 114.654 115.700 -0.118 0.000 2.423 190 S HA 0.013 4.484 4.470 0.001 0.000 0.231 190 S C 1.082 175.671 174.600 -0.018 0.000 1.014 190 S CA 0.445 58.608 58.200 -0.061 0.000 0.965 190 S CB -0.081 63.225 63.200 0.176 0.000 0.785 190 S HN 0.616 nan 8.310 nan 0.000 0.495 191 R N 0.700 121.186 120.500 -0.023 0.000 2.828 191 R HA 0.516 4.857 4.340 0.001 0.000 0.264 191 R C 0.171 176.428 176.300 -0.071 0.000 1.022 191 R CA 0.108 56.187 56.100 -0.035 0.000 1.021 191 R CB 1.289 31.573 30.300 -0.026 0.000 1.163 191 R HN 0.355 nan 8.270 nan 0.000 0.494 192 S N -0.378 115.285 115.700 -0.062 0.000 2.572 192 S HA 0.088 4.559 4.470 0.001 0.000 0.228 192 S C -0.034 174.523 174.600 -0.072 0.000 0.963 192 S CA -0.658 57.502 58.200 -0.066 0.000 0.939 192 S CB -0.357 62.814 63.200 -0.049 0.000 0.804 192 S HN 0.484 nan 8.310 nan 0.000 0.480 193 N N 4.016 122.662 118.700 -0.090 0.000 2.357 193 N HA 0.066 4.807 4.740 0.001 0.000 0.257 193 N C 0.031 175.480 175.510 -0.101 0.000 1.250 193 N CA 0.295 53.288 53.050 -0.095 0.000 0.862 193 N CB 0.388 38.793 38.487 -0.137 0.000 1.066 193 N HN 0.600 nan 8.380 nan 0.000 0.468 194 K N 0.357 120.714 120.400 -0.071 0.000 2.126 194 K HA 0.603 4.923 4.320 0.001 0.000 0.257 194 K C 0.336 176.879 176.600 -0.096 0.000 1.007 194 K CA -0.897 55.347 56.287 -0.071 0.000 0.928 194 K CB 0.933 33.414 32.500 -0.031 0.000 1.013 194 K HN 0.445 nan 8.250 nan 0.000 0.473 195 G N 0.961 109.685 108.800 -0.126 0.000 3.075 195 G HA2 0.566 4.527 3.960 0.001 0.000 0.253 195 G HA3 0.566 4.527 3.960 0.001 0.000 0.253 195 G C -1.424 173.400 174.900 -0.126 0.000 1.353 195 G CA -1.058 43.944 45.100 -0.164 0.000 1.051 195 G HN 0.683 nan 8.290 nan 0.000 0.553 196 M N -0.172 119.335 119.600 -0.154 0.000 2.277 196 M HA 0.372 4.853 4.480 0.001 0.000 0.282 196 M C -1.920 174.330 176.300 -0.083 0.000 1.074 196 M CA -0.721 54.547 55.300 -0.052 0.000 0.954 196 M CB 1.771 34.380 32.600 0.015 0.000 1.672 196 M HN 0.545 nan 8.290 nan 0.000 0.471 197 W N 3.742 125.050 121.300 0.013 0.000 2.322 197 W HA 0.217 4.878 4.660 0.002 0.000 0.328 197 W C 1.102 177.648 176.519 0.044 0.000 1.395 197 W CA 0.525 57.885 57.345 0.024 0.000 1.267 197 W CB 0.505 29.969 29.460 0.007 0.000 1.259 197 W HN 0.721 nan 8.180 nan 0.000 0.560 198 S N 3.923 119.764 115.700 0.236 0.000 2.580 198 S HA 0.070 4.540 4.470 0.001 0.000 0.261 198 S C 0.299 175.021 174.600 0.203 0.000 1.366 198 S CA -0.786 57.525 58.200 0.185 0.000 0.996 198 S CB 0.474 63.778 63.200 0.173 0.000 0.902 198 S HN 0.403 nan 8.310 nan 0.000 0.566 199 K N 0.886 121.378 120.400 0.153 0.000 2.350 199 K HA 0.137 4.458 4.320 0.001 0.000 0.279 199 K C 0.210 176.902 176.600 0.154 0.000 1.027 199 K CA -0.246 56.124 56.287 0.139 0.000 0.969 199 K CB 0.221 32.784 32.500 0.105 0.000 0.954 199 K HN 0.867 nan 8.250 nan 0.000 0.474 200 E N 1.803 122.098 120.200 0.157 0.000 2.502 200 E HA -0.146 4.205 4.350 0.001 0.000 0.261 200 E C -1.055 175.624 176.600 0.132 0.000 0.974 200 E CA 0.379 56.877 56.400 0.162 0.000 0.936 200 E CB 0.448 30.246 29.700 0.163 0.000 0.926 200 E HN 0.541 nan 8.360 nan 0.000 0.459 201 E N 3.870 124.151 120.200 0.135 0.000 2.675 201 E HA 0.230 4.581 4.350 0.001 0.000 0.236 201 E C -1.202 175.458 176.600 0.099 0.000 1.059 201 E CA -0.433 56.031 56.400 0.108 0.000 0.775 201 E CB 0.438 30.205 29.700 0.111 0.000 1.356 201 E HN 0.476 nan 8.360 nan 0.000 0.403 202 c N 2.552 121.203 118.600 0.084 0.000 2.649 202 c HA 0.516 5.087 4.570 0.001 0.000 0.377 202 c C 0.568 174.693 174.090 0.059 0.000 1.321 202 c CA -0.596 55.780 56.329 0.078 0.000 2.368 202 c CB -0.138 42.411 42.510 0.066 0.000 2.597 202 c HN 0.720 nan 8.230 nan 0.000 0.678 203 I N 1.052 121.661 120.570 0.065 0.000 2.610 203 I HA 0.258 4.429 4.170 0.001 0.000 0.289 203 I C -0.301 175.846 176.117 0.050 0.000 1.163 203 I CA 0.310 61.625 61.300 0.024 0.000 1.044 203 I CB 1.452 39.434 38.000 -0.030 0.000 1.251 203 I HN 0.667 nan 8.210 nan 0.000 0.424 204 S N 5.527 121.241 115.700 0.024 0.000 2.528 204 S HA 0.225 4.696 4.470 0.001 0.000 0.277 204 S C 0.531 175.142 174.600 0.018 0.000 1.297 204 S CA -0.407 57.816 58.200 0.039 0.000 1.052 204 S CB 1.149 64.360 63.200 0.018 0.000 0.917 204 S HN 0.655 nan 8.310 nan 0.000 0.492 205 L N 5.626 126.890 121.223 0.069 0.000 2.446 205 L HA 0.246 4.587 4.340 0.001 0.000 0.219 205 L C 1.317 178.195 176.870 0.014 0.000 1.116 205 L CA 1.146 56.003 54.840 0.028 0.000 0.844 205 L CB -0.438 41.711 42.059 0.150 0.000 0.970 205 L HN 0.870 nan 8.230 nan 0.000 0.457 206 T N 0.000 114.570 114.554 0.026 0.000 3.816 206 T HA 0.000 4.351 4.350 0.001 0.000 0.228 206 T CA 0.000 62.108 62.100 0.014 0.000 1.349 206 T CB 0.000 68.880 68.868 0.021 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658