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 3fxy_1_C DATA FIRST_RESID 22 DATA SEQUENCE YQLTcYFTNW AQYRPGLGRF MPDDINPcLc THLIYAFAGM QNNEITTIEW DATA SEQUENCE NDVTLYQAFN GLKNKNSQLK TLLAIGGWNF GTAPFTAMVS TPENRQTFIT DATA SEQUENCE SVIKFLRQYE FDGLDFDWEY PGSRGSPPQD KHLFTVLVQE MREAFEQEAK DATA SEQUENCE QINKPRLMVT AAVAAGISNI QSGYEIPQLS QYLDYIHVMT YDLHGSWEGY DATA SEQUENCE TGENSPLYKY PTDTGSNAYL NVDYVMNYWK DNGAPAEKLI VGFPTYGHNF DATA SEQUENCE ILSNPSNTGI GAPTSGAGPA GPYAKESGIW AYYEIcTFLK NGATQGWDAP DATA SEQUENCE QEVPYAYQGN VWVGYDNVKS FDIKAQWLKH NKFGGAMVWA IDLDDFTGTF DATA SEQUENCE cNQGKFPLIS TLKKALGLQS AScTAPAQP 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 22 Y HA 0.000 nan 4.550 nan 0.000 0.201 22 Y C 0.000 175.903 175.900 0.005 0.000 1.272 22 Y CA 0.000 58.117 58.100 0.029 0.000 1.940 22 Y CB 0.000 38.471 38.460 0.019 0.000 1.050 23 Q N 2.323 122.199 119.800 0.126 0.000 2.266 23 Q HA 0.607 4.946 4.340 -0.001 0.000 0.261 23 Q C -1.465 174.531 176.000 -0.006 0.000 0.985 23 Q CA -1.068 54.725 55.803 -0.016 0.000 0.873 23 Q CB 3.024 31.576 28.738 -0.309 0.000 1.306 23 Q HN 0.590 nan 8.270 nan 0.000 0.447 24 L N 1.408 122.626 121.223 -0.007 0.000 2.377 24 L HA 0.428 4.767 4.340 -0.001 0.000 0.270 24 L C -1.099 175.760 176.870 -0.018 0.000 0.991 24 L CA 0.059 54.882 54.840 -0.028 0.000 0.851 24 L CB 1.723 43.760 42.059 -0.036 0.000 1.218 24 L HN 0.469 nan 8.230 nan 0.000 0.420 25 T N 4.290 118.821 114.554 -0.039 0.000 2.770 25 T HA 0.467 4.817 4.350 -0.001 0.000 0.283 25 T C -0.699 173.980 174.700 -0.035 0.000 0.988 25 T CA -0.224 61.840 62.100 -0.061 0.000 0.957 25 T CB 0.424 69.190 68.868 -0.170 0.000 0.930 25 T HN 0.637 nan 8.240 nan 0.000 0.443 26 c N 3.987 122.564 118.600 -0.039 0.000 2.319 26 c HA 0.463 5.032 4.570 -0.001 0.000 0.323 26 c C -0.206 173.881 174.090 -0.007 0.000 1.277 26 c CA -1.398 54.941 56.329 0.016 0.000 1.517 26 c CB -0.918 41.588 42.510 -0.006 0.000 2.206 26 c HN 0.840 nan 8.230 nan 0.000 0.486 27 Y N 2.214 122.511 120.300 -0.006 0.000 2.402 27 Y HA 0.359 4.908 4.550 -0.001 0.000 0.333 27 Y C 0.208 175.951 175.900 -0.262 0.000 1.076 27 Y CA 0.048 58.085 58.100 -0.105 0.000 1.299 27 Y CB 0.297 38.670 38.460 -0.145 0.000 1.197 27 Y HN 0.710 nan 8.280 nan 0.000 0.517 28 F N 4.167 123.982 119.950 -0.224 0.000 2.421 28 F HA 0.539 5.065 4.527 -0.001 0.000 0.337 28 F C -0.115 175.249 175.800 -0.726 0.000 1.105 28 F CA -0.768 57.001 58.000 -0.385 0.000 1.049 28 F CB 1.107 40.039 39.000 -0.114 0.000 1.139 28 F HN 0.432 nan 8.300 nan 0.000 0.479 29 T N 2.348 115.761 114.554 -1.900 0.000 2.779 29 T HA 0.223 4.573 4.350 -0.001 0.000 0.280 29 T C 0.379 173.856 174.700 -2.037 0.000 0.987 29 T CA -0.842 60.034 62.100 -2.041 0.000 0.966 29 T CB 1.063 68.442 68.868 -2.481 0.000 0.933 29 T HN 0.695 nan 8.240 nan 0.000 0.442 30 N N 1.643 119.557 118.700 -1.309 0.000 2.521 30 N HA -0.011 4.728 4.740 -0.001 0.000 0.188 30 N C 0.800 176.181 175.510 -0.215 0.000 1.146 30 N CA -0.177 52.493 53.050 -0.634 0.000 0.893 30 N CB -0.500 37.875 38.487 -0.188 0.000 0.975 30 N HN 0.974 nan 8.380 nan 0.000 0.451 31 W N -2.046 119.126 121.300 -0.214 0.000 3.177 31 W HA 0.636 5.296 4.660 -0.001 0.000 0.309 31 W C 1.475 177.971 176.519 -0.039 0.000 1.224 31 W CA -0.135 57.219 57.345 0.014 0.000 1.718 31 W CB -0.208 29.342 29.460 0.150 0.000 1.078 31 W HN 0.064 nan 8.180 nan 0.000 0.618 32 A N 2.013 124.557 122.820 -0.460 0.000 2.121 32 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 32 A C 2.129 179.668 177.584 -0.074 0.000 1.154 32 A CA 1.723 53.608 52.037 -0.253 0.000 0.679 32 A CB -0.765 17.986 19.000 -0.416 0.000 0.795 32 A HN 0.653 nan 8.150 nan 0.000 0.458 33 Q N -1.917 117.758 119.800 -0.208 0.000 2.364 33 Q HA -0.162 4.178 4.340 -0.001 0.000 0.209 33 Q C 0.964 176.861 176.000 -0.171 0.000 0.977 33 Q CA 1.583 57.249 55.803 -0.229 0.000 0.885 33 Q CB -0.549 27.948 28.738 -0.402 0.000 0.941 33 Q HN 0.692 nan 8.270 nan 0.000 0.464 34 Y N 0.826 121.227 120.300 0.169 0.000 2.482 34 Y HA 0.278 4.827 4.550 -0.001 0.000 0.270 34 Y C 0.378 176.389 175.900 0.185 0.000 1.152 34 Y CA -0.570 57.641 58.100 0.185 0.000 1.292 34 Y CB 0.287 38.868 38.460 0.201 0.000 1.070 34 Y HN -0.035 nan 8.280 nan 0.000 0.528 35 R N 2.573 123.255 120.500 0.303 0.000 2.491 35 R HA 0.129 4.468 4.340 -0.001 0.000 0.283 35 R C -2.417 174.061 176.300 0.297 0.000 1.072 35 R CA -1.612 54.672 56.100 0.307 0.000 1.048 35 R CB -0.211 30.285 30.300 0.328 0.000 0.983 35 R HN -0.002 nan 8.270 nan 0.000 0.450 36 P HA 0.028 nan 4.420 nan 0.000 0.274 36 P C 0.599 178.104 177.300 0.342 0.000 1.231 36 P CA 0.181 63.430 63.100 0.248 0.000 0.790 36 P CB 0.923 32.711 31.700 0.146 0.000 0.951 37 G N 2.131 111.083 108.800 0.254 0.000 2.672 37 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.324 37 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.324 37 G C 1.068 176.110 174.900 0.237 0.000 1.286 37 G CA 0.633 45.881 45.100 0.246 0.000 1.004 37 G HN 0.502 nan 8.290 nan 0.000 0.548 38 L N 2.061 123.410 121.223 0.209 0.000 2.447 38 L HA 0.060 4.399 4.340 -0.001 0.000 0.225 38 L C 3.058 179.857 176.870 -0.119 0.000 1.148 38 L CA 1.249 56.088 54.840 -0.001 0.000 0.808 38 L CB -0.706 41.302 42.059 -0.085 0.000 0.928 38 L HN 0.669 nan 8.230 nan 0.000 0.448 39 G N -0.408 108.408 108.800 0.027 0.000 2.464 39 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.217 39 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.217 39 G C 0.973 176.092 174.900 0.365 0.000 1.138 39 G CA -0.365 44.826 45.100 0.151 0.000 0.793 39 G HN 0.236 nan 8.290 nan 0.000 0.539 40 R N -0.310 120.381 120.500 0.317 0.000 2.502 40 R HA 0.212 4.551 4.340 -0.001 0.000 0.292 40 R C -1.496 174.954 176.300 0.251 0.000 0.998 40 R CA -0.125 56.123 56.100 0.246 0.000 1.056 40 R CB -0.122 30.284 30.300 0.176 0.000 0.939 40 R HN 0.079 nan 8.270 nan 0.000 0.411 41 F N 6.275 126.191 119.950 -0.057 0.000 2.562 41 F HA 0.399 4.926 4.527 -0.001 0.000 0.319 41 F C -1.065 174.698 175.800 -0.062 0.000 1.154 41 F CA -0.931 56.927 58.000 -0.237 0.000 0.931 41 F CB 1.419 40.114 39.000 -0.508 0.000 1.198 41 F HN 0.355 nan 8.300 nan 0.000 0.444 42 M N 6.588 125.942 119.600 -0.410 0.000 2.705 42 M HA 0.416 4.896 4.480 -0.001 0.000 0.311 42 M C -1.914 174.108 176.300 -0.464 0.000 1.214 42 M CA -2.594 52.575 55.300 -0.219 0.000 0.920 42 M CB 1.074 33.556 32.600 -0.196 0.000 1.687 42 M HN 0.225 nan 8.290 nan 0.000 0.481 43 P HA -0.162 nan 4.420 nan 0.000 0.217 43 P C 0.455 177.533 177.300 -0.371 0.000 1.148 43 P CA 1.460 64.246 63.100 -0.522 0.000 0.828 43 P CB 0.226 31.744 31.700 -0.302 0.000 0.783 44 D N -1.218 118.996 120.400 -0.310 0.000 2.363 44 D HA -0.066 4.573 4.640 -0.001 0.000 0.226 44 D C 0.894 177.033 176.300 -0.269 0.000 1.020 44 D CA 0.717 54.572 54.000 -0.240 0.000 0.892 44 D CB -0.289 40.410 40.800 -0.169 0.000 0.900 44 D HN 0.236 nan 8.370 nan 0.000 0.531 45 D N 0.172 120.283 120.400 -0.482 0.000 2.349 45 D HA 0.046 4.685 4.640 -0.001 0.000 0.215 45 D C 0.861 177.024 176.300 -0.228 0.000 1.016 45 D CA 0.050 53.732 54.000 -0.529 0.000 0.870 45 D CB 0.993 41.086 40.800 -1.179 0.000 0.917 45 D HN 0.280 nan 8.370 nan 0.000 0.524 46 I N 1.874 122.332 120.570 -0.186 0.000 2.471 46 I HA -0.025 4.144 4.170 -0.001 0.000 0.286 46 I C 0.807 176.906 176.117 -0.030 0.000 1.079 46 I CA -0.459 60.861 61.300 0.033 0.000 1.398 46 I CB 0.422 38.391 38.000 -0.051 0.000 1.403 46 I HN -0.260 nan 8.210 nan 0.000 0.530 47 N N 9.843 128.524 118.700 -0.032 0.000 2.416 47 N HA 0.096 4.835 4.740 -0.001 0.000 0.265 47 N C -1.473 173.955 175.510 -0.137 0.000 1.195 47 N CA -1.837 51.178 53.050 -0.058 0.000 0.943 47 N CB 1.047 39.512 38.487 -0.036 0.000 1.115 47 N HN 0.322 nan 8.380 nan 0.000 0.481 48 P HA -0.069 nan 4.420 nan 0.000 0.222 48 P C 1.117 178.341 177.300 -0.128 0.000 1.147 48 P CA 0.667 63.679 63.100 -0.146 0.000 0.790 48 P CB 0.226 31.846 31.700 -0.133 0.000 0.780 49 c N -1.447 117.094 118.600 -0.099 0.000 2.696 49 c HA 0.187 4.756 4.570 -0.001 0.000 0.264 49 c C 2.419 176.459 174.090 -0.082 0.000 1.288 49 c CA -0.324 55.958 56.329 -0.078 0.000 1.717 49 c CB -2.196 40.284 42.510 -0.050 0.000 1.893 49 c HN 0.064 nan 8.230 nan 0.000 0.577 50 L N 1.194 122.343 121.223 -0.122 0.000 2.005 50 L HA 0.116 4.456 4.340 -0.001 0.000 0.207 50 L C 1.166 177.968 176.870 -0.114 0.000 1.072 50 L CA 1.973 56.727 54.840 -0.143 0.000 0.744 50 L CB -0.455 41.431 42.059 -0.288 0.000 0.895 50 L HN 0.387 nan 8.230 nan 0.000 0.433 51 c N -1.838 116.690 118.600 -0.119 0.000 2.470 51 c HA 0.476 5.045 4.570 -0.001 0.000 0.341 51 c C 1.951 176.013 174.090 -0.047 0.000 1.190 51 c CA -0.079 56.205 56.329 -0.074 0.000 1.904 51 c CB 1.273 43.738 42.510 -0.075 0.000 2.354 51 c HN 0.587 nan 8.230 nan 0.000 0.509 52 T N -1.800 112.767 114.554 0.022 0.000 2.978 52 T HA 0.027 4.376 4.350 -0.001 0.000 0.262 52 T C 0.247 174.959 174.700 0.019 0.000 1.063 52 T CA 1.163 63.304 62.100 0.068 0.000 1.140 52 T CB -0.226 68.763 68.868 0.202 0.000 0.886 52 T HN 0.787 nan 8.240 nan 0.000 0.470 53 H N -0.295 118.726 119.070 -0.081 0.000 2.679 53 H HA 0.723 5.279 4.556 -0.001 0.000 0.360 53 H C -1.118 174.165 175.328 -0.075 0.000 1.105 53 H CA -0.987 55.020 56.048 -0.070 0.000 1.196 53 H CB 1.567 31.289 29.762 -0.067 0.000 1.636 53 H HN 0.139 nan 8.280 nan 0.000 0.531 54 L N 3.853 125.106 121.223 0.050 0.000 2.362 54 L HA 0.539 4.879 4.340 -0.001 0.000 0.275 54 L C -0.617 176.442 176.870 0.315 0.000 0.998 54 L CA -0.516 54.390 54.840 0.110 0.000 0.820 54 L CB 1.683 43.698 42.059 -0.074 0.000 1.270 54 L HN 0.451 nan 8.230 nan 0.000 0.415 55 I N 2.483 123.169 120.570 0.195 0.000 2.433 55 I HA 0.268 4.438 4.170 -0.001 0.000 0.292 55 I C -1.050 175.149 176.117 0.137 0.000 1.001 55 I CA -0.707 60.644 61.300 0.086 0.000 1.119 55 I CB 1.963 39.694 38.000 -0.449 0.000 1.289 55 I HN 0.488 nan 8.210 nan 0.000 0.438 56 Y N 5.722 125.990 120.300 -0.052 0.000 2.367 56 Y HA 0.615 5.164 4.550 -0.001 0.000 0.342 56 Y C 0.021 175.843 175.900 -0.130 0.000 0.979 56 Y CA -0.515 57.441 58.100 -0.240 0.000 1.161 56 Y CB 1.036 39.258 38.460 -0.397 0.000 1.155 56 Y HN 0.640 nan 8.280 nan 0.000 0.503 57 A N 7.148 129.760 122.820 -0.347 0.000 2.303 57 A HA 0.728 5.047 4.320 -0.001 0.000 0.320 57 A C -1.672 175.698 177.584 -0.357 0.000 1.192 57 A CA -0.405 51.283 52.037 -0.581 0.000 0.821 57 A CB 0.287 18.580 19.000 -1.179 0.000 1.188 57 A HN 0.752 nan 8.150 nan 0.000 0.492 58 F N 0.846 121.005 119.950 0.349 0.000 2.603 58 F HA 0.685 5.211 4.527 -0.001 0.000 0.317 58 F C 0.678 176.655 175.800 0.295 0.000 1.066 58 F CA -0.543 57.656 58.000 0.332 0.000 0.941 58 F CB 2.290 41.472 39.000 0.304 0.000 1.291 58 F HN 0.736 nan 8.300 nan 0.000 0.472 59 A N 0.657 123.706 122.820 0.382 0.000 2.264 59 A HA 0.826 5.145 4.320 -0.001 0.000 0.304 59 A C 0.116 177.729 177.584 0.049 0.000 1.100 59 A CA 0.147 52.290 52.037 0.176 0.000 0.839 59 A CB 0.486 19.469 19.000 -0.028 0.000 1.121 59 A HN 0.915 nan 8.150 nan 0.000 0.496 60 G N -0.940 107.875 108.800 0.025 0.000 3.107 60 G HA2 0.614 4.573 3.960 -0.001 0.000 0.232 60 G HA3 0.614 4.573 3.960 -0.001 0.000 0.232 60 G C -0.754 174.158 174.900 0.021 0.000 1.339 60 G CA -0.597 44.523 45.100 0.034 0.000 1.033 60 G HN 0.777 nan 8.290 nan 0.000 0.567 61 M N -0.254 119.468 119.600 0.204 0.000 2.365 61 M HA 0.426 4.905 4.480 -0.001 0.000 0.287 61 M C -2.038 174.326 176.300 0.106 0.000 1.154 61 M CA -0.432 54.955 55.300 0.145 0.000 0.941 61 M CB 2.392 35.078 32.600 0.143 0.000 1.704 61 M HN 0.589 nan 8.290 nan 0.000 0.479 62 Q N 2.842 122.690 119.800 0.081 0.000 2.309 62 Q HA 0.409 4.748 4.340 -0.001 0.000 0.273 62 Q C -0.689 175.346 176.000 0.060 0.000 1.040 62 Q CA -0.792 55.044 55.803 0.055 0.000 0.834 62 Q CB 1.966 30.742 28.738 0.064 0.000 1.345 62 Q HN 0.901 nan 8.270 nan 0.000 0.414 63 N N 2.712 121.435 118.700 0.037 0.000 2.721 63 N HA -0.229 4.511 4.740 -0.001 0.000 0.249 63 N C -0.801 174.750 175.510 0.068 0.000 1.072 63 N CA 1.006 54.082 53.050 0.044 0.000 0.710 63 N CB -1.001 37.516 38.487 0.050 0.000 0.993 63 N HN 0.902 nan 8.380 nan 0.000 0.547 64 N N -1.161 117.582 118.700 0.071 0.000 2.747 64 N HA -0.189 4.551 4.740 -0.001 0.000 0.249 64 N C -0.758 174.915 175.510 0.272 0.000 1.107 64 N CA 1.456 54.584 53.050 0.130 0.000 0.707 64 N CB -0.788 37.761 38.487 0.103 0.000 1.054 64 N HN 0.696 nan 8.380 nan 0.000 0.555 65 E N 0.103 120.433 120.200 0.217 0.000 2.293 65 E HA 0.442 4.791 4.350 -0.001 0.000 0.270 65 E C -0.005 176.655 176.600 0.099 0.000 0.879 65 E CA -0.812 55.683 56.400 0.159 0.000 0.756 65 E CB 2.350 32.107 29.700 0.095 0.000 1.208 65 E HN 0.155 nan 8.360 nan 0.000 0.428 66 I N 2.283 122.798 120.570 -0.091 0.000 2.692 66 I HA 0.072 4.241 4.170 -0.001 0.000 0.284 66 I C -0.205 175.703 176.117 -0.349 0.000 1.159 66 I CA 0.765 61.903 61.300 -0.270 0.000 1.423 66 I CB 0.428 38.073 38.000 -0.591 0.000 1.380 66 I HN 0.651 nan 8.210 nan 0.000 0.580 67 T N 1.656 116.051 114.554 -0.265 0.000 2.864 67 T HA 0.455 4.804 4.350 -0.001 0.000 0.299 67 T C -0.109 174.632 174.700 0.069 0.000 1.166 67 T CA -0.511 61.574 62.100 -0.026 0.000 1.007 67 T CB 1.367 70.298 68.868 0.105 0.000 1.219 67 T HN 0.687 nan 8.240 nan 0.000 0.506 68 T N -0.475 114.255 114.554 0.293 0.000 2.748 68 T HA 0.436 4.785 4.350 -0.001 0.000 0.304 68 T C 1.374 176.197 174.700 0.205 0.000 1.041 68 T CA 0.006 62.267 62.100 0.267 0.000 1.033 68 T CB 0.096 69.067 68.868 0.172 0.000 0.995 68 T HN 1.010 nan 8.240 nan 0.000 0.536 69 I N -3.485 117.216 120.570 0.217 0.000 4.624 69 I HA 0.472 4.642 4.170 -0.001 0.000 0.327 69 I C 0.093 176.351 176.117 0.235 0.000 1.295 69 I CA -0.551 60.885 61.300 0.227 0.000 1.267 69 I CB 0.428 38.587 38.000 0.265 0.000 1.249 69 I HN 0.331 nan 8.210 nan 0.000 0.440 70 E N 2.351 122.679 120.200 0.215 0.000 2.204 70 E HA 0.089 4.438 4.350 -0.001 0.000 0.276 70 E C 0.311 176.989 176.600 0.130 0.000 0.974 70 E CA -0.605 55.929 56.400 0.223 0.000 0.815 70 E CB 1.042 30.855 29.700 0.187 0.000 1.119 70 E HN 0.419 nan 8.360 nan 0.000 0.393 71 W N 4.373 125.747 121.300 0.125 0.000 2.350 71 W HA -0.173 4.486 4.660 -0.002 0.000 0.289 71 W C 0.514 177.061 176.519 0.045 0.000 1.215 71 W CA 1.233 58.628 57.345 0.084 0.000 1.236 71 W CB -0.573 28.943 29.460 0.093 0.000 1.130 71 W HN 0.372 nan 8.180 nan 0.000 0.541 72 N N 0.443 118.590 118.700 -0.923 0.000 2.273 72 N HA -0.041 4.698 4.740 -0.001 0.000 0.231 72 N C 0.541 175.732 175.510 -0.533 0.000 1.134 72 N CA 0.136 52.640 53.050 -0.910 0.000 0.856 72 N CB -0.724 36.864 38.487 -1.498 0.000 1.068 72 N HN -0.113 nan 8.380 nan 0.000 0.510 73 D N 0.766 120.903 120.400 -0.439 0.000 2.149 73 D HA -0.093 4.546 4.640 -0.001 0.000 0.198 73 D C 1.766 177.460 176.300 -1.009 0.000 0.990 73 D CA 0.777 54.409 54.000 -0.613 0.000 0.839 73 D CB 0.221 40.672 40.800 -0.583 0.000 0.948 73 D HN 0.089 nan 8.370 nan 0.000 0.460 74 V N 0.770 120.253 119.914 -0.718 0.000 2.343 74 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 74 V C 2.484 178.398 176.094 -0.300 0.000 1.051 74 V CA 1.953 63.930 62.300 -0.538 0.000 1.036 74 V CB -0.782 30.906 31.823 -0.225 0.000 0.654 74 V HN 0.232 nan 8.190 nan 0.000 0.451 75 T N 0.561 114.959 114.554 -0.261 0.000 2.708 75 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 75 T C 1.871 176.486 174.700 -0.143 0.000 1.037 75 T CA 1.562 63.558 62.100 -0.173 0.000 1.146 75 T CB -0.297 68.458 68.868 -0.187 0.000 0.865 75 T HN 0.319 nan 8.240 nan 0.000 0.435 76 L N -0.410 120.706 121.223 -0.178 0.000 2.093 76 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 76 L C 2.545 179.469 176.870 0.089 0.000 1.085 76 L CA 1.279 56.105 54.840 -0.023 0.000 0.755 76 L CB -0.752 41.370 42.059 0.106 0.000 0.904 76 L HN 0.228 nan 8.230 nan 0.000 0.435 77 Y N 0.449 120.658 120.300 -0.151 0.000 2.165 77 Y HA -0.318 4.231 4.550 -0.001 0.000 0.286 77 Y C 2.811 178.609 175.900 -0.171 0.000 1.155 77 Y CA 1.302 59.254 58.100 -0.247 0.000 1.164 77 Y CB -0.971 37.273 38.460 -0.360 0.000 0.978 77 Y HN 0.296 nan 8.280 nan 0.000 0.513 78 Q N -0.330 119.493 119.800 0.038 0.000 2.050 78 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 78 Q C 2.416 178.390 176.000 -0.043 0.000 0.980 78 Q CA 1.571 57.364 55.803 -0.017 0.000 0.840 78 Q CB -0.193 28.536 28.738 -0.016 0.000 0.898 78 Q HN 0.420 nan 8.270 nan 0.000 0.424 79 A N 0.207 123.009 122.820 -0.031 0.000 1.877 79 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 79 A C 1.871 179.419 177.584 -0.060 0.000 1.186 79 A CA 1.216 53.218 52.037 -0.059 0.000 0.620 79 A CB -1.030 17.926 19.000 -0.072 0.000 0.822 79 A HN 0.598 nan 8.150 nan 0.000 0.443 80 F N 1.264 121.115 119.950 -0.164 0.000 2.065 80 F HA -0.252 4.274 4.527 -0.001 0.000 0.298 80 F C 2.103 177.786 175.800 -0.193 0.000 1.112 80 F CA 2.201 60.095 58.000 -0.176 0.000 1.212 80 F CB -0.072 38.919 39.000 -0.014 0.000 0.975 80 F HN 0.219 nan 8.300 nan 0.000 0.476 81 N N 0.290 118.898 118.700 -0.153 0.000 2.409 81 N HA -0.046 4.694 4.740 -0.001 0.000 0.179 81 N C 1.912 177.277 175.510 -0.241 0.000 1.032 81 N CA 1.008 53.882 53.050 -0.294 0.000 0.898 81 N CB -0.782 37.481 38.487 -0.373 0.000 0.971 81 N HN 0.444 nan 8.380 nan 0.000 0.441 82 G N 0.843 109.531 108.800 -0.186 0.000 2.509 82 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.218 82 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.218 82 G C 1.575 176.371 174.900 -0.174 0.000 1.124 82 G CA 0.102 45.108 45.100 -0.155 0.000 0.776 82 G HN 0.238 nan 8.290 nan 0.000 0.547 83 L N -0.196 120.887 121.223 -0.233 0.000 2.191 83 L HA -0.032 4.307 4.340 -0.001 0.000 0.212 83 L C 2.658 179.401 176.870 -0.210 0.000 1.103 83 L CA 0.938 55.635 54.840 -0.238 0.000 0.769 83 L CB -0.197 41.665 42.059 -0.328 0.000 0.908 83 L HN 0.162 nan 8.230 nan 0.000 0.438 84 K N -0.014 120.255 120.400 -0.218 0.000 2.442 84 K HA -0.090 4.230 4.320 -0.001 0.000 0.198 84 K C 1.446 177.965 176.600 -0.135 0.000 1.042 84 K CA 0.502 56.681 56.287 -0.179 0.000 0.958 84 K CB -0.189 32.203 32.500 -0.181 0.000 0.766 84 K HN 0.329 nan 8.250 nan 0.000 0.474 85 N N 1.148 119.772 118.700 -0.126 0.000 2.381 85 N HA -0.099 4.640 4.740 -0.001 0.000 0.182 85 N C 0.952 176.408 175.510 -0.089 0.000 1.025 85 N CA 1.094 54.085 53.050 -0.099 0.000 0.888 85 N CB 0.184 38.616 38.487 -0.092 0.000 0.965 85 N HN 0.247 nan 8.380 nan 0.000 0.438 86 K N -0.610 119.731 120.400 -0.100 0.000 2.360 86 K HA 0.128 4.447 4.320 -0.001 0.000 0.196 86 K C -0.009 176.540 176.600 -0.085 0.000 1.049 86 K CA -0.068 56.167 56.287 -0.086 0.000 1.049 86 K CB 0.532 32.979 32.500 -0.088 0.000 0.881 86 K HN -0.050 nan 8.250 nan 0.000 0.542 87 N N 0.383 119.022 118.700 -0.100 0.000 2.519 87 N HA 0.018 4.758 4.740 -0.001 0.000 0.286 87 N C 0.152 175.604 175.510 -0.096 0.000 1.079 87 N CA -0.181 52.812 53.050 -0.096 0.000 0.878 87 N CB 1.690 40.109 38.487 -0.113 0.000 1.375 87 N HN -0.045 nan 8.380 nan 0.000 0.514 88 S N 2.403 118.058 115.700 -0.075 0.000 2.515 88 S HA -0.027 4.442 4.470 -0.001 0.000 0.231 88 S C 0.707 175.264 174.600 -0.072 0.000 0.987 88 S CA 0.746 58.905 58.200 -0.069 0.000 0.936 88 S CB 0.080 63.249 63.200 -0.052 0.000 0.766 88 S HN 0.590 nan 8.310 nan 0.000 0.528 89 Q N 0.105 119.857 119.800 -0.079 0.000 2.189 89 Q HA 0.383 4.722 4.340 -0.001 0.000 0.223 89 Q C -0.111 175.807 176.000 -0.136 0.000 0.828 89 Q CA -0.300 55.453 55.803 -0.083 0.000 0.967 89 Q CB 0.247 28.954 28.738 -0.052 0.000 1.139 89 Q HN 0.517 nan 8.270 nan 0.000 0.497 90 L N 2.224 123.356 121.223 -0.153 0.000 2.499 90 L HA 0.069 4.408 4.340 -0.001 0.000 0.273 90 L C -0.479 176.244 176.870 -0.246 0.000 1.195 90 L CA 0.879 55.593 54.840 -0.210 0.000 0.882 90 L CB 0.290 42.231 42.059 -0.197 0.000 1.133 90 L HN -0.152 nan 8.230 nan 0.000 0.483 91 K N 2.946 123.134 120.400 -0.354 0.000 2.316 91 K HA 0.602 4.921 4.320 -0.001 0.000 0.251 91 K C -0.726 175.782 176.600 -0.153 0.000 0.934 91 K CA -0.666 55.453 56.287 -0.281 0.000 0.802 91 K CB 1.858 34.135 32.500 -0.373 0.000 1.171 91 K HN 0.750 nan 8.250 nan 0.000 0.426 92 T N -0.069 114.481 114.554 -0.007 0.000 2.885 92 T HA 0.717 5.067 4.350 -0.001 0.000 0.285 92 T C -0.582 174.342 174.700 0.374 0.000 1.019 92 T CA -0.896 61.320 62.100 0.193 0.000 1.010 92 T CB 0.813 69.788 68.868 0.179 0.000 1.022 92 T HN 0.216 nan 8.240 nan 0.000 0.466 93 L N 1.783 123.274 121.223 0.445 0.000 2.371 93 L HA 0.667 5.007 4.340 -0.001 0.000 0.262 93 L C -0.947 175.980 176.870 0.094 0.000 1.006 93 L CA -1.043 53.968 54.840 0.285 0.000 0.818 93 L CB 2.024 44.212 42.059 0.216 0.000 1.354 93 L HN 0.645 nan 8.230 nan 0.000 0.415 94 L N 2.113 123.141 121.223 -0.325 0.000 2.282 94 L HA 0.832 5.171 4.340 -0.001 0.000 0.288 94 L C -0.145 176.666 176.870 -0.099 0.000 1.033 94 L CA -0.255 54.270 54.840 -0.525 0.000 0.807 94 L CB 1.133 42.541 42.059 -1.086 0.000 1.209 94 L HN 0.707 nan 8.230 nan 0.000 0.423 95 A N 6.374 129.258 122.820 0.107 0.000 2.289 95 A HA 0.534 4.854 4.320 -0.001 0.000 0.298 95 A C -0.459 177.356 177.584 0.385 0.000 1.208 95 A CA -0.439 51.796 52.037 0.330 0.000 0.845 95 A CB 0.230 19.564 19.000 0.557 0.000 1.125 95 A HN 0.805 nan 8.150 nan 0.000 0.517 96 I N 2.917 123.663 120.570 0.292 0.000 2.377 96 I HA 0.621 4.790 4.170 -0.001 0.000 0.293 96 I C 0.762 176.961 176.117 0.136 0.000 0.987 96 I CA 1.209 62.613 61.300 0.173 0.000 1.185 96 I CB 1.162 39.233 38.000 0.119 0.000 1.341 96 I HN 1.143 nan 8.210 nan 0.000 0.455 97 G N 4.436 113.042 108.800 -0.323 0.000 2.893 97 G HA2 0.286 4.245 3.960 -0.001 0.000 0.222 97 G HA3 0.286 4.245 3.960 -0.001 0.000 0.222 97 G C 0.269 174.706 174.900 -0.772 0.000 1.345 97 G CA -0.235 44.492 45.100 -0.621 0.000 1.129 97 G HN 1.902 nan 8.290 nan 0.000 0.560 98 G N -2.158 106.218 108.800 -0.706 0.000 2.566 98 G HA2 0.059 4.018 3.960 -0.001 0.000 0.599 98 G HA3 0.059 4.018 3.960 -0.001 0.000 0.599 98 G C 0.698 175.465 174.900 -0.223 0.000 1.292 98 G CA 0.513 45.044 45.100 -0.948 0.000 0.922 98 G HN 1.670 nan 8.290 nan 0.000 0.514 99 W N 0.423 121.549 121.300 -0.290 0.000 2.380 99 W HA -0.123 4.537 4.660 -0.001 0.000 0.317 99 W C 2.371 178.820 176.519 -0.118 0.000 1.196 99 W CA 2.162 59.397 57.345 -0.183 0.000 1.307 99 W CB -0.159 29.204 29.460 -0.161 0.000 1.157 99 W HN 0.663 nan 8.180 nan 0.000 0.483 100 N N 0.083 118.809 118.700 0.043 0.000 2.166 100 N HA -0.243 4.497 4.740 -0.001 0.000 0.186 100 N C 1.732 177.202 175.510 -0.067 0.000 1.019 100 N CA 1.641 54.672 53.050 -0.032 0.000 0.856 100 N CB -0.920 37.570 38.487 0.005 0.000 0.993 100 N HN 0.056 nan 8.380 nan 0.000 0.426 101 F N 0.452 120.293 119.950 -0.181 0.000 2.154 101 F HA -0.043 4.483 4.527 -0.001 0.000 0.301 101 F C 1.593 177.270 175.800 -0.205 0.000 1.087 101 F CA 1.510 59.401 58.000 -0.183 0.000 1.274 101 F CB -0.613 38.275 39.000 -0.186 0.000 1.009 101 F HN 0.183 nan 8.300 nan 0.000 0.485 102 G N -0.698 108.027 108.800 -0.126 0.000 2.553 102 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.242 102 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.242 102 G C 0.587 175.458 174.900 -0.049 0.000 1.277 102 G CA 0.761 45.730 45.100 -0.218 0.000 0.910 102 G HN 0.844 nan 8.290 nan 0.000 0.576 103 T N -3.278 111.222 114.554 -0.090 0.000 2.958 103 T HA 0.618 4.967 4.350 -0.001 0.000 0.256 103 T C 2.445 177.085 174.700 -0.100 0.000 0.983 103 T CA 1.585 63.712 62.100 0.045 0.000 0.924 103 T CB 0.174 69.179 68.868 0.229 0.000 1.136 103 T HN 1.999 nan 8.240 nan 0.000 0.506 104 A N 3.152 125.856 122.820 -0.194 0.000 1.883 104 A HA 0.100 4.420 4.320 -0.001 0.000 0.217 104 A C 0.178 177.608 177.584 -0.257 0.000 1.186 104 A CA 1.533 53.451 52.037 -0.199 0.000 0.624 104 A CB -1.659 17.216 19.000 -0.208 0.000 0.822 104 A HN 0.509 nan 8.150 nan 0.000 0.444 105 P HA -0.053 nan 4.420 nan 0.000 0.219 105 P C 0.979 178.042 177.300 -0.394 0.000 1.150 105 P CA 0.710 63.575 63.100 -0.392 0.000 0.814 105 P CB -0.138 31.246 31.700 -0.527 0.000 0.787 106 F N -0.077 119.597 119.950 -0.460 0.000 2.113 106 F HA -0.144 4.383 4.527 -0.001 0.000 0.297 106 F C 2.356 177.749 175.800 -0.678 0.000 1.103 106 F CA 1.543 59.023 58.000 -0.868 0.000 1.248 106 F CB -1.754 36.052 39.000 -1.991 0.000 0.999 106 F HN -0.116 nan 8.300 nan 0.000 0.475 107 T N 0.003 114.419 114.554 -0.230 0.000 2.652 107 T HA -0.232 4.118 4.350 -0.001 0.000 0.267 107 T C 2.302 176.984 174.700 -0.030 0.000 1.039 107 T CA 1.514 63.611 62.100 -0.005 0.000 1.153 107 T CB -0.823 68.080 68.868 0.058 0.000 0.863 107 T HN 0.279 nan 8.240 nan 0.000 0.428 108 A N 1.966 124.736 122.820 -0.084 0.000 1.883 108 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 108 A C 2.320 179.868 177.584 -0.060 0.000 1.186 108 A CA 1.832 53.829 52.037 -0.068 0.000 0.624 108 A CB -0.731 18.214 19.000 -0.092 0.000 0.822 108 A HN 0.414 nan 8.150 nan 0.000 0.444 109 M N 0.694 120.229 119.600 -0.108 0.000 2.117 109 M HA -0.113 4.367 4.480 -0.001 0.000 0.262 109 M C 2.011 178.286 176.300 -0.042 0.000 1.065 109 M CA 2.449 57.689 55.300 -0.099 0.000 1.114 109 M CB -0.609 31.849 32.600 -0.236 0.000 1.361 109 M HN 0.482 nan 8.290 nan 0.000 0.408 110 V N -1.290 118.613 119.914 -0.019 0.000 3.306 110 V HA -0.012 4.108 4.120 -0.001 0.000 0.264 110 V C 2.177 178.306 176.094 0.059 0.000 1.149 110 V CA 1.305 63.636 62.300 0.052 0.000 1.143 110 V CB -1.468 30.449 31.823 0.158 0.000 0.767 110 V HN 0.583 nan 8.190 nan 0.000 0.476 111 S N 1.608 117.334 115.700 0.043 0.000 2.419 111 S HA -0.060 4.409 4.470 -0.001 0.000 0.233 111 S C 1.133 175.756 174.600 0.038 0.000 1.016 111 S CA 1.009 59.235 58.200 0.044 0.000 0.974 111 S CB -0.935 62.283 63.200 0.029 0.000 0.786 111 S HN 1.036 nan 8.310 nan 0.000 0.492 112 T N -2.917 111.657 114.554 0.033 0.000 2.900 112 T HA 0.593 4.943 4.350 -0.001 0.000 0.295 112 T C -2.790 171.932 174.700 0.036 0.000 1.044 112 T CA -1.940 60.180 62.100 0.033 0.000 0.995 112 T CB 1.923 70.808 68.868 0.028 0.000 1.072 112 T HN -0.210 nan 8.240 nan 0.000 0.473 113 P HA -0.081 nan 4.420 nan 0.000 0.216 113 P C 1.030 178.355 177.300 0.042 0.000 1.150 113 P CA 1.193 64.314 63.100 0.034 0.000 0.837 113 P CB 0.104 31.821 31.700 0.028 0.000 0.786 114 E N -0.597 119.627 120.200 0.041 0.000 2.051 114 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 114 E C 1.829 178.465 176.600 0.061 0.000 0.991 114 E CA 1.153 57.581 56.400 0.046 0.000 0.799 114 E CB -1.006 28.717 29.700 0.038 0.000 0.748 114 E HN 0.236 nan 8.360 nan 0.000 0.449 115 N N 0.620 119.355 118.700 0.058 0.000 2.166 115 N HA -0.090 4.649 4.740 -0.001 0.000 0.186 115 N C 1.582 177.160 175.510 0.114 0.000 1.019 115 N CA 0.952 54.045 53.050 0.071 0.000 0.856 115 N CB -0.117 38.395 38.487 0.041 0.000 0.993 115 N HN 0.133 nan 8.380 nan 0.000 0.426 116 R N 0.275 120.835 120.500 0.101 0.000 2.075 116 R HA -0.107 4.233 4.340 -0.001 0.000 0.232 116 R C 2.093 178.500 176.300 0.178 0.000 1.126 116 R CA 1.118 57.304 56.100 0.143 0.000 0.963 116 R CB -0.245 30.107 30.300 0.087 0.000 0.858 116 R HN 0.216 nan 8.270 nan 0.000 0.435 117 Q N 0.586 120.456 119.800 0.116 0.000 2.084 117 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 117 Q C 1.771 177.838 176.000 0.111 0.000 0.978 117 Q CA 2.190 58.052 55.803 0.097 0.000 0.844 117 Q CB -0.334 28.443 28.738 0.065 0.000 0.898 117 Q HN 0.169 nan 8.270 nan 0.000 0.426 118 T N 0.333 114.960 114.554 0.121 0.000 2.720 118 T HA -0.139 4.210 4.350 -0.001 0.000 0.268 118 T C 1.274 176.068 174.700 0.157 0.000 1.037 118 T CA 1.335 63.507 62.100 0.120 0.000 1.144 118 T CB -0.527 68.408 68.868 0.113 0.000 0.864 118 T HN 0.367 nan 8.240 nan 0.000 0.444 119 F N 1.521 121.507 119.950 0.060 0.000 2.075 119 F HA -0.013 4.514 4.527 -0.001 0.000 0.297 119 F C 1.996 177.851 175.800 0.091 0.000 1.113 119 F CA 0.978 59.022 58.000 0.073 0.000 1.218 119 F CB -0.478 38.580 39.000 0.095 0.000 0.984 119 F HN 0.076 nan 8.300 nan 0.000 0.472 120 I N -0.511 120.129 120.570 0.116 0.000 2.226 120 I HA -0.336 3.834 4.170 -0.001 0.000 0.245 120 I C 2.274 178.400 176.117 0.016 0.000 1.100 120 I CA 1.743 63.062 61.300 0.032 0.000 1.374 120 I CB -0.990 37.063 38.000 0.089 0.000 1.057 120 I HN 0.141 nan 8.210 nan 0.000 0.413 121 T N 0.345 114.923 114.554 0.040 0.000 2.635 121 T HA -0.233 4.116 4.350 -0.001 0.000 0.267 121 T C 2.125 176.839 174.700 0.022 0.000 1.040 121 T CA 2.148 64.274 62.100 0.044 0.000 1.156 121 T CB -0.405 68.493 68.868 0.051 0.000 0.863 121 T HN 0.586 nan 8.240 nan 0.000 0.430 122 S N 1.016 116.704 115.700 -0.020 0.000 2.382 122 S HA -0.094 4.376 4.470 -0.001 0.000 0.228 122 S C 2.175 176.748 174.600 -0.045 0.000 1.027 122 S CA 1.194 59.381 58.200 -0.021 0.000 0.991 122 S CB -0.883 62.289 63.200 -0.047 0.000 0.823 122 S HN 0.299 nan 8.310 nan 0.000 0.469 123 V N 2.270 122.061 119.914 -0.205 0.000 2.261 123 V HA -0.135 3.985 4.120 -0.001 0.000 0.246 123 V C 2.531 178.663 176.094 0.065 0.000 1.047 123 V CA 2.009 64.215 62.300 -0.157 0.000 1.015 123 V CB -0.794 30.859 31.823 -0.283 0.000 0.642 123 V HN 0.499 nan 8.190 nan 0.000 0.446 124 I N -0.084 120.555 120.570 0.115 0.000 2.118 124 I HA -0.351 3.818 4.170 -0.001 0.000 0.241 124 I C 2.610 178.759 176.117 0.053 0.000 1.070 124 I CA 2.247 63.607 61.300 0.099 0.000 1.327 124 I CB -0.461 37.616 38.000 0.130 0.000 1.034 124 I HN 0.289 nan 8.210 nan 0.000 0.405 125 K N 0.540 120.978 120.400 0.064 0.000 2.057 125 K HA -0.234 4.085 4.320 -0.001 0.000 0.207 125 K C 2.231 178.858 176.600 0.046 0.000 1.049 125 K CA 1.677 57.987 56.287 0.039 0.000 0.931 125 K CB -0.211 32.316 32.500 0.046 0.000 0.714 125 K HN 0.126 nan 8.250 nan 0.000 0.440 126 F N 1.393 121.331 119.950 -0.021 0.000 2.113 126 F HA -0.114 4.412 4.527 -0.001 0.000 0.297 126 F C 1.778 177.637 175.800 0.098 0.000 1.103 126 F CA 1.302 59.335 58.000 0.054 0.000 1.248 126 F CB -0.054 38.996 39.000 0.084 0.000 0.999 126 F HN -0.045 nan 8.300 nan 0.000 0.475 127 L N -0.408 120.991 121.223 0.294 0.000 2.046 127 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 127 L C 2.626 179.558 176.870 0.102 0.000 1.077 127 L CA 0.978 55.960 54.840 0.237 0.000 0.747 127 L CB -0.677 41.442 42.059 0.100 0.000 0.896 127 L HN 0.044 nan 8.230 nan 0.000 0.432 128 R N -0.043 120.455 120.500 -0.004 0.000 2.075 128 R HA -0.145 4.194 4.340 -0.001 0.000 0.232 128 R C 2.086 178.302 176.300 -0.139 0.000 1.126 128 R CA 1.077 57.136 56.100 -0.068 0.000 0.963 128 R CB -0.687 29.570 30.300 -0.071 0.000 0.858 128 R HN 0.479 nan 8.270 nan 0.000 0.435 129 Q N -0.282 119.370 119.800 -0.246 0.000 2.061 129 Q HA -0.180 4.160 4.340 -0.001 0.000 0.204 129 Q C 0.787 176.481 176.000 -0.510 0.000 0.984 129 Q CA 1.704 57.223 55.803 -0.473 0.000 0.846 129 Q CB 0.034 28.296 28.738 -0.793 0.000 0.902 129 Q HN 0.357 nan 8.270 nan 0.000 0.421 130 Y N -0.001 120.204 120.300 -0.159 0.000 2.457 130 Y HA 0.221 4.770 4.550 -0.001 0.000 0.263 130 Y C -0.190 175.530 175.900 -0.300 0.000 1.164 130 Y CA 0.269 58.251 58.100 -0.196 0.000 1.274 130 Y CB 0.591 38.934 38.460 -0.195 0.000 1.097 130 Y HN 0.142 nan 8.280 nan 0.000 0.523 131 E N -0.776 119.360 120.200 -0.107 0.000 2.442 131 E HA -0.217 4.132 4.350 -0.001 0.000 0.256 131 E C -0.925 175.535 176.600 -0.233 0.000 1.095 131 E CA -0.021 56.286 56.400 -0.156 0.000 0.747 131 E CB -1.958 27.642 29.700 -0.166 0.000 1.310 131 E HN 0.251 nan 8.360 nan 0.000 0.396 132 F N 0.198 120.127 119.950 -0.036 0.000 2.371 132 F HA 0.175 4.701 4.527 -0.001 0.000 0.329 132 F C 1.798 177.572 175.800 -0.044 0.000 1.107 132 F CA -0.331 57.656 58.000 -0.021 0.000 1.137 132 F CB 0.626 39.614 39.000 -0.020 0.000 1.214 132 F HN -0.105 nan 8.300 nan 0.000 0.536 133 D N 0.798 121.310 120.400 0.186 0.000 2.350 133 D HA 0.242 4.881 4.640 -0.001 0.000 0.213 133 D C 0.723 177.059 176.300 0.060 0.000 1.031 133 D CA 0.513 54.556 54.000 0.071 0.000 0.861 133 D CB 0.666 41.491 40.800 0.043 0.000 0.926 133 D HN 0.646 nan 8.370 nan 0.000 0.520 134 G N 0.333 109.199 108.800 0.110 0.000 2.349 134 G HA2 0.389 4.348 3.960 -0.001 0.000 0.294 134 G HA3 0.389 4.348 3.960 -0.001 0.000 0.294 134 G C -2.295 172.663 174.900 0.097 0.000 1.380 134 G CA -0.795 44.359 45.100 0.090 0.000 0.811 134 G HN 0.046 nan 8.290 nan 0.000 0.519 135 L N 0.418 121.734 121.223 0.155 0.000 2.341 135 L HA 0.787 5.127 4.340 -0.001 0.000 0.278 135 L C -1.211 175.712 176.870 0.089 0.000 1.005 135 L CA -0.616 54.255 54.840 0.051 0.000 0.818 135 L CB 2.079 44.130 42.059 -0.013 0.000 1.259 135 L HN 0.562 nan 8.230 nan 0.000 0.418 136 D N 3.480 123.942 120.400 0.103 0.000 2.349 136 D HA 0.307 4.947 4.640 -0.001 0.000 0.232 136 D C -1.082 175.370 176.300 0.254 0.000 1.071 136 D CA -0.026 54.133 54.000 0.265 0.000 0.832 136 D CB 0.575 41.598 40.800 0.372 0.000 1.086 136 D HN 0.289 nan 8.370 nan 0.000 0.504 137 F N 2.290 122.492 119.950 0.420 0.000 2.472 137 F HA 0.208 4.734 4.527 -0.001 0.000 0.364 137 F C 0.672 176.694 175.800 0.371 0.000 1.090 137 F CA -0.091 58.161 58.000 0.419 0.000 1.188 137 F CB 0.991 40.305 39.000 0.523 0.000 1.105 137 F HN 0.339 nan 8.300 nan 0.000 0.536 138 D N 3.013 123.706 120.400 0.488 0.000 2.980 138 D HA 0.016 4.655 4.640 -0.001 0.000 0.333 138 D C -0.901 175.496 176.300 0.162 0.000 1.356 138 D CA -0.212 53.991 54.000 0.338 0.000 0.847 138 D CB 0.120 41.158 40.800 0.398 0.000 1.122 138 D HN 0.342 nan 8.370 nan 0.000 0.475 139 W N 2.510 123.641 121.300 -0.282 0.000 2.485 139 W HA 0.223 4.882 4.660 -0.001 0.000 0.315 139 W C -0.448 175.834 176.519 -0.396 0.000 1.304 139 W CA -0.694 56.251 57.345 -0.667 0.000 1.345 139 W CB 0.107 28.790 29.460 -1.294 0.000 1.368 139 W HN 0.102 nan 8.180 nan 0.000 0.497 140 E N 6.931 127.124 120.200 -0.013 0.000 2.376 140 E HA 0.217 4.566 4.350 -0.001 0.000 0.236 140 E C -1.363 174.906 176.600 -0.551 0.000 0.962 140 E CA -0.380 55.596 56.400 -0.707 0.000 0.768 140 E CB 0.802 30.042 29.700 -0.766 0.000 1.236 140 E HN 0.299 nan 8.360 nan 0.000 0.431 141 Y N 0.327 120.571 120.300 -0.094 0.000 2.609 141 Y HA 0.367 4.916 4.550 -0.001 0.000 0.342 141 Y C -2.430 172.941 175.900 -0.882 0.000 1.058 141 Y CA -2.997 54.862 58.100 -0.402 0.000 1.055 141 Y CB 1.228 39.510 38.460 -0.296 0.000 1.292 141 Y HN 0.258 nan 8.280 nan 0.000 0.476 142 P HA 0.130 nan 4.420 nan 0.000 0.268 142 P C 0.620 177.507 177.300 -0.688 0.000 1.204 142 P CA 1.431 63.643 63.100 -1.481 0.000 0.768 142 P CB 0.567 31.256 31.700 -1.684 0.000 0.842 143 G N 1.259 109.825 108.800 -0.389 0.000 2.189 143 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.267 143 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.267 143 G C 0.335 175.139 174.900 -0.160 0.000 0.975 143 G CA 0.385 45.345 45.100 -0.232 0.000 0.644 143 G HN 0.626 nan 8.290 nan 0.000 0.537 144 S N -1.641 113.983 115.700 -0.127 0.000 2.661 144 S HA 0.767 5.236 4.470 -0.001 0.000 0.285 144 S C 0.662 175.259 174.600 -0.004 0.000 1.138 144 S CA -0.060 58.115 58.200 -0.042 0.000 0.855 144 S CB 1.820 65.025 63.200 0.009 0.000 1.136 144 S HN 0.753 nan 8.310 nan 0.000 0.484 145 R N 0.308 120.799 120.500 -0.015 0.000 3.422 145 R HA -0.232 4.108 4.340 -0.001 0.000 0.267 145 R C 0.847 177.101 176.300 -0.077 0.000 1.074 145 R CA 0.844 56.898 56.100 -0.078 0.000 0.718 145 R CB -1.787 28.410 30.300 -0.171 0.000 1.157 145 R HN 1.335 nan 8.270 nan 0.000 0.440 146 G N -1.589 107.184 108.800 -0.045 0.000 2.232 146 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.226 146 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.226 146 G C -0.035 174.868 174.900 0.004 0.000 0.996 146 G CA 0.221 45.299 45.100 -0.036 0.000 0.626 146 G HN 0.677 nan 8.290 nan 0.000 0.509 147 S N 3.341 119.067 115.700 0.044 0.000 2.505 147 S HA 0.586 5.056 4.470 -0.001 0.000 0.276 147 S C -1.460 173.161 174.600 0.035 0.000 1.274 147 S CA -0.515 57.747 58.200 0.104 0.000 1.053 147 S CB 1.187 64.518 63.200 0.218 0.000 0.919 147 S HN 0.387 nan 8.310 nan 0.000 0.490 148 P HA 0.251 nan 4.420 nan 0.000 0.272 148 P C -2.300 174.998 177.300 -0.003 0.000 1.230 148 P CA -1.490 61.619 63.100 0.015 0.000 0.788 148 P CB -0.107 31.609 31.700 0.028 0.000 0.949 149 P HA -0.166 nan 4.420 nan 0.000 0.219 149 P C 1.676 178.965 177.300 -0.017 0.000 1.146 149 P CA 1.520 64.599 63.100 -0.035 0.000 0.808 149 P CB -0.226 31.457 31.700 -0.029 0.000 0.779 150 Q N -0.565 119.244 119.800 0.015 0.000 2.364 150 Q HA -0.159 4.181 4.340 -0.001 0.000 0.207 150 Q C 0.776 176.816 176.000 0.067 0.000 0.970 150 Q CA 1.393 57.225 55.803 0.049 0.000 0.888 150 Q CB -1.041 27.733 28.738 0.059 0.000 0.951 150 Q HN 0.231 nan 8.270 nan 0.000 0.469 151 D N 1.699 122.124 120.400 0.041 0.000 2.264 151 D HA -0.094 4.546 4.640 -0.001 0.000 0.208 151 D C 1.668 177.905 176.300 -0.105 0.000 0.966 151 D CA 0.957 54.980 54.000 0.039 0.000 0.864 151 D CB -0.023 40.824 40.800 0.078 0.000 0.933 151 D HN 0.422 nan 8.370 nan 0.000 0.499 152 K N -0.083 120.246 120.400 -0.118 0.000 2.009 152 K HA -0.233 4.086 4.320 -0.001 0.000 0.210 152 K C 2.107 178.729 176.600 0.037 0.000 1.049 152 K CA 1.366 57.581 56.287 -0.120 0.000 0.929 152 K CB -0.094 32.341 32.500 -0.108 0.000 0.714 152 K HN 0.127 nan 8.250 nan 0.000 0.440 153 H N 0.179 119.246 119.070 -0.005 0.000 2.395 153 H HA 0.049 4.604 4.556 -0.001 0.000 0.299 153 H C 1.796 177.155 175.328 0.053 0.000 1.070 153 H CA 1.469 57.534 56.048 0.028 0.000 1.356 153 H CB -0.013 29.760 29.762 0.019 0.000 1.401 153 H HN 0.159 nan 8.280 nan 0.000 0.524 154 L N -0.801 120.413 121.223 -0.014 0.000 2.201 154 L HA -0.111 4.228 4.340 -0.001 0.000 0.212 154 L C 1.968 178.858 176.870 0.033 0.000 1.105 154 L CA 0.711 55.536 54.840 -0.026 0.000 0.775 154 L CB -0.427 41.692 42.059 0.100 0.000 0.913 154 L HN 0.276 nan 8.230 nan 0.000 0.440 155 F N 1.001 120.893 119.950 -0.097 0.000 2.146 155 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 155 F C 2.438 178.164 175.800 -0.123 0.000 1.096 155 F CA 1.853 59.786 58.000 -0.113 0.000 1.275 155 F CB -0.556 38.287 39.000 -0.263 0.000 1.008 155 F HN -0.041 nan 8.300 nan 0.000 0.480 156 T N 0.028 114.483 114.554 -0.166 0.000 2.684 156 T HA -0.181 4.168 4.350 -0.001 0.000 0.267 156 T C 2.240 176.792 174.700 -0.245 0.000 1.036 156 T CA 1.760 63.752 62.100 -0.180 0.000 1.148 156 T CB -0.811 68.028 68.868 -0.048 0.000 0.863 156 T HN 0.135 nan 8.240 nan 0.000 0.436 157 V N 1.551 121.282 119.914 -0.305 0.000 2.295 157 V HA -0.109 4.011 4.120 -0.001 0.000 0.246 157 V C 2.406 178.363 176.094 -0.228 0.000 1.049 157 V CA 1.416 63.555 62.300 -0.269 0.000 1.024 157 V CB -0.737 30.933 31.823 -0.254 0.000 0.648 157 V HN 0.342 nan 8.190 nan 0.000 0.447 158 L N 0.191 121.297 121.223 -0.195 0.000 2.012 158 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 158 L C 2.324 179.055 176.870 -0.232 0.000 1.073 158 L CA 2.082 56.829 54.840 -0.154 0.000 0.748 158 L CB -0.538 41.462 42.059 -0.098 0.000 0.891 158 L HN 0.142 nan 8.230 nan 0.000 0.431 159 V N -0.239 119.434 119.914 -0.402 0.000 2.358 159 V HA -0.304 3.815 4.120 -0.001 0.000 0.246 159 V C 2.577 178.454 176.094 -0.362 0.000 1.047 159 V CA 1.931 64.025 62.300 -0.343 0.000 1.035 159 V CB -0.858 30.711 31.823 -0.423 0.000 0.658 159 V HN 0.684 nan 8.190 nan 0.000 0.452 160 Q N 0.418 119.864 119.800 -0.590 0.000 2.045 160 Q HA -0.310 4.029 4.340 -0.001 0.000 0.206 160 Q C 2.238 177.939 176.000 -0.499 0.000 0.991 160 Q CA 2.567 57.780 55.803 -0.984 0.000 0.851 160 Q CB -0.158 28.003 28.738 -0.961 0.000 0.911 160 Q HN 0.746 nan 8.270 nan 0.000 0.418 161 E N 0.150 120.161 120.200 -0.315 0.000 2.110 161 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 161 E C 2.011 178.502 176.600 -0.181 0.000 0.988 161 E CA 1.349 57.637 56.400 -0.186 0.000 0.804 161 E CB -0.166 29.470 29.700 -0.106 0.000 0.745 161 E HN 0.445 nan 8.360 nan 0.000 0.458 162 M N 0.784 120.255 119.600 -0.216 0.000 2.067 162 M HA -0.200 4.280 4.480 -0.001 0.000 0.260 162 M C 2.361 178.322 176.300 -0.565 0.000 1.069 162 M CA 1.563 56.634 55.300 -0.382 0.000 1.117 162 M CB 0.066 32.485 32.600 -0.302 0.000 1.334 162 M HN -0.127 nan 8.290 nan 0.000 0.407 163 R N 0.659 120.949 120.500 -0.350 0.000 2.096 163 R HA -0.185 4.154 4.340 -0.001 0.000 0.240 163 R C 1.717 177.986 176.300 -0.052 0.000 1.139 163 R CA 2.504 58.512 56.100 -0.153 0.000 0.952 163 R CB -0.697 29.572 30.300 -0.052 0.000 0.854 163 R HN 0.574 nan 8.270 nan 0.000 0.436 164 E N -0.605 119.536 120.200 -0.099 0.000 2.077 164 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 164 E C 1.941 178.553 176.600 0.020 0.000 0.989 164 E CA 1.232 57.613 56.400 -0.033 0.000 0.800 164 E CB -0.199 29.460 29.700 -0.067 0.000 0.746 164 E HN 0.525 nan 8.360 nan 0.000 0.452 165 A N 0.976 123.796 122.820 -0.000 0.000 1.898 165 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 165 A C 1.865 179.594 177.584 0.243 0.000 1.181 165 A CA 0.985 53.072 52.037 0.083 0.000 0.620 165 A CB -0.587 18.447 19.000 0.057 0.000 0.819 165 A HN 0.147 nan 8.150 nan 0.000 0.442 166 F N 0.742 120.713 119.950 0.035 0.000 2.095 166 F HA -0.136 4.390 4.527 -0.001 0.000 0.298 166 F C 2.520 178.341 175.800 0.035 0.000 1.104 166 F CA 1.217 59.241 58.000 0.040 0.000 1.232 166 F CB -1.001 38.032 39.000 0.054 0.000 0.987 166 F HN 0.293 nan 8.300 nan 0.000 0.475 167 E N 0.019 120.359 120.200 0.233 0.000 2.085 167 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 167 E C 2.173 178.831 176.600 0.097 0.000 0.994 167 E CA 1.112 57.593 56.400 0.134 0.000 0.801 167 E CB -0.342 29.417 29.700 0.098 0.000 0.743 167 E HN 0.483 nan 8.360 nan 0.000 0.453 168 Q N 0.329 120.185 119.800 0.094 0.000 2.083 168 Q HA -0.113 4.227 4.340 -0.001 0.000 0.198 168 Q C 2.104 178.142 176.000 0.064 0.000 0.969 168 Q CA 0.677 56.520 55.803 0.068 0.000 0.838 168 Q CB -0.259 28.514 28.738 0.058 0.000 0.900 168 Q HN 0.342 nan 8.270 nan 0.000 0.436 169 E N 0.836 121.087 120.200 0.085 0.000 2.118 169 E HA -0.155 4.194 4.350 -0.001 0.000 0.195 169 E C 1.754 178.375 176.600 0.034 0.000 0.992 169 E CA 1.067 57.504 56.400 0.061 0.000 0.804 169 E CB 0.139 29.886 29.700 0.078 0.000 0.741 169 E HN 0.242 nan 8.360 nan 0.000 0.458 170 A N 1.630 124.474 122.820 0.040 0.000 1.877 170 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 170 A C 2.151 179.746 177.584 0.019 0.000 1.186 170 A CA 1.468 53.517 52.037 0.021 0.000 0.620 170 A CB -0.306 18.713 19.000 0.032 0.000 0.822 170 A HN 0.072 nan 8.150 nan 0.000 0.443 171 K N -0.457 119.960 120.400 0.028 0.000 2.097 171 K HA -0.168 4.151 4.320 -0.001 0.000 0.205 171 K C 2.242 178.852 176.600 0.016 0.000 1.050 171 K CA 1.479 57.779 56.287 0.022 0.000 0.938 171 K CB -0.392 32.124 32.500 0.026 0.000 0.718 171 K HN 0.744 nan 8.250 nan 0.000 0.442 172 Q N 0.892 120.704 119.800 0.020 0.000 2.030 172 Q HA -0.148 4.191 4.340 -0.001 0.000 0.204 172 Q C 1.934 177.938 176.000 0.007 0.000 0.986 172 Q CA 1.830 57.642 55.803 0.015 0.000 0.843 172 Q CB -0.035 28.715 28.738 0.020 0.000 0.904 172 Q HN 0.465 nan 8.270 nan 0.000 0.420 173 I N -3.251 117.321 120.570 0.003 0.000 3.875 173 I HA 0.185 4.354 4.170 -0.001 0.000 0.329 173 I C -0.262 175.850 176.117 -0.009 0.000 1.295 173 I CA -0.162 61.134 61.300 -0.007 0.000 1.129 173 I CB 0.214 38.206 38.000 -0.014 0.000 1.008 173 I HN 0.141 nan 8.210 nan 0.000 0.413 174 N N 2.654 121.351 118.700 -0.004 0.000 2.758 174 N HA -0.160 4.579 4.740 -0.001 0.000 0.248 174 N C -0.633 174.870 175.510 -0.010 0.000 1.076 174 N CA 0.985 54.032 53.050 -0.005 0.000 0.696 174 N CB -0.686 37.797 38.487 -0.006 0.000 0.979 174 N HN 0.664 nan 8.380 nan 0.000 0.550 175 K N -0.097 120.295 120.400 -0.012 0.000 2.395 175 K HA 0.517 4.837 4.320 -0.001 0.000 0.247 175 K C -2.500 174.092 176.600 -0.014 0.000 0.973 175 K CA -1.652 54.624 56.287 -0.019 0.000 0.828 175 K CB 1.536 34.017 32.500 -0.031 0.000 1.272 175 K HN -0.195 nan 8.250 nan 0.000 0.439 176 P HA -0.035 nan 4.420 nan 0.000 0.265 176 P C -0.800 176.492 177.300 -0.012 0.000 1.187 176 P CA 0.015 63.113 63.100 -0.005 0.000 0.766 176 P CB 0.443 32.140 31.700 -0.005 0.000 0.820 177 R N 3.233 123.739 120.500 0.009 0.000 2.570 177 R HA 0.103 4.442 4.340 -0.001 0.000 0.277 177 R C -0.204 176.075 176.300 -0.035 0.000 1.039 177 R CA -0.284 55.821 56.100 0.009 0.000 1.065 177 R CB -0.152 30.191 30.300 0.071 0.000 0.964 177 R HN 0.420 nan 8.270 nan 0.000 0.428 178 L N 5.175 126.286 121.223 -0.186 0.000 2.485 178 L HA 0.056 4.395 4.340 -0.001 0.000 0.275 178 L C 0.678 177.507 176.870 -0.068 0.000 1.207 178 L CA 0.422 55.053 54.840 -0.347 0.000 0.855 178 L CB 0.535 41.965 42.059 -1.050 0.000 1.114 178 L HN 0.619 nan 8.230 nan 0.000 0.485 179 M N 3.136 122.781 119.600 0.074 0.000 2.250 179 M HA 0.328 4.807 4.480 -0.001 0.000 0.344 179 M C -0.465 176.082 176.300 0.412 0.000 1.150 179 M CA -0.194 55.260 55.300 0.257 0.000 1.147 179 M CB 1.758 34.520 32.600 0.270 0.000 1.498 179 M HN 0.333 nan 8.290 nan 0.000 0.461 180 V N 3.329 123.490 119.914 0.410 0.000 2.443 180 V HA 0.674 4.793 4.120 -0.001 0.000 0.293 180 V C -0.396 175.882 176.094 0.307 0.000 1.021 180 V CA -0.092 62.441 62.300 0.387 0.000 0.848 180 V CB 1.778 33.788 31.823 0.312 0.000 0.998 180 V HN 1.032 nan 8.190 nan 0.000 0.424 181 T N 3.666 118.417 114.554 0.329 0.000 2.888 181 T HA 0.963 5.312 4.350 -0.001 0.000 0.288 181 T C -0.418 174.522 174.700 0.399 0.000 1.063 181 T CA -0.409 61.862 62.100 0.286 0.000 1.010 181 T CB 2.080 71.117 68.868 0.282 0.000 1.214 181 T HN 1.677 nan 8.240 nan 0.000 0.533 182 A N 0.181 123.186 122.820 0.309 0.000 2.488 182 A HA 0.844 5.164 4.320 -0.001 0.000 0.298 182 A C -0.335 177.459 177.584 0.351 0.000 1.044 182 A CA -0.674 51.632 52.037 0.448 0.000 0.693 182 A CB 1.142 20.456 19.000 0.524 0.000 1.272 182 A HN 1.544 nan 8.150 nan 0.000 0.402 183 A N 1.363 124.462 122.820 0.465 0.000 2.362 183 A HA 0.644 4.964 4.320 -0.001 0.000 0.276 183 A C 0.314 178.033 177.584 0.224 0.000 1.153 183 A CA 0.207 52.465 52.037 0.368 0.000 0.813 183 A CB -0.148 19.096 19.000 0.406 0.000 1.081 183 A HN 2.187 nan 8.150 nan 0.000 0.507 184 V N -0.460 119.493 119.914 0.064 0.000 3.074 184 V HA 0.915 5.035 4.120 -0.001 0.000 0.314 184 V C 0.409 176.582 176.094 0.130 0.000 1.117 184 V CA -0.693 61.612 62.300 0.008 0.000 1.014 184 V CB 1.051 32.568 31.823 -0.511 0.000 1.057 184 V HN 1.615 nan 8.190 nan 0.000 0.438 185 A N 1.215 124.214 122.820 0.299 0.000 2.483 185 A HA 0.690 5.009 4.320 -0.001 0.000 0.238 185 A C 1.200 178.890 177.584 0.177 0.000 1.070 185 A CA 0.329 52.432 52.037 0.110 0.000 0.770 185 A CB 0.548 19.397 19.000 -0.253 0.000 1.008 185 A HN 2.119 nan 8.150 nan 0.000 0.497 186 A N 2.117 124.964 122.820 0.045 0.000 2.140 186 A HA 0.475 4.794 4.320 -0.001 0.000 0.209 186 A C 1.335 178.925 177.584 0.010 0.000 1.181 186 A CA 0.760 52.837 52.037 0.067 0.000 0.824 186 A CB -0.468 18.519 19.000 -0.022 0.000 0.879 186 A HN 1.470 nan 8.150 nan 0.000 0.480 187 G N 0.349 109.107 108.800 -0.069 0.000 2.361 187 G HA2 0.404 4.363 3.960 -0.001 0.000 0.260 187 G HA3 0.404 4.363 3.960 -0.001 0.000 0.260 187 G C 0.751 175.556 174.900 -0.158 0.000 1.261 187 G CA -0.412 44.631 45.100 -0.096 0.000 0.897 187 G HN 0.042 nan 8.290 nan 0.000 0.499 188 I N 2.840 123.305 120.570 -0.175 0.000 2.179 188 I HA -0.206 3.963 4.170 -0.001 0.000 0.242 188 I C 3.002 178.946 176.117 -0.289 0.000 1.088 188 I CA 1.938 63.018 61.300 -0.367 0.000 1.357 188 I CB -1.221 36.528 38.000 -0.418 0.000 1.051 188 I HN 0.626 nan 8.210 nan 0.000 0.409 189 S N 1.363 116.966 115.700 -0.162 0.000 2.382 189 S HA -0.149 4.320 4.470 -0.001 0.000 0.228 189 S C 1.702 176.204 174.600 -0.163 0.000 1.027 189 S CA 1.148 59.270 58.200 -0.130 0.000 0.991 189 S CB -0.592 62.562 63.200 -0.076 0.000 0.823 189 S HN 0.422 nan 8.310 nan 0.000 0.469 190 N N 1.954 120.534 118.700 -0.200 0.000 2.188 190 N HA 0.112 4.851 4.740 -0.001 0.000 0.184 190 N C 1.753 177.116 175.510 -0.246 0.000 1.018 190 N CA 1.337 54.221 53.050 -0.277 0.000 0.858 190 N CB -0.493 37.720 38.487 -0.456 0.000 0.989 190 N HN 0.488 nan 8.380 nan 0.000 0.426 191 I N 1.507 121.981 120.570 -0.161 0.000 2.226 191 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 191 I C 2.274 178.334 176.117 -0.094 0.000 1.100 191 I CA 1.139 62.414 61.300 -0.041 0.000 1.374 191 I CB -0.203 37.628 38.000 -0.282 0.000 1.057 191 I HN 0.118 nan 8.210 nan 0.000 0.413 192 Q N 0.262 119.974 119.800 -0.146 0.000 2.119 192 Q HA -0.154 4.185 4.340 -0.001 0.000 0.201 192 Q C 2.296 178.225 176.000 -0.119 0.000 0.972 192 Q CA 1.945 57.689 55.803 -0.097 0.000 0.847 192 Q CB -0.120 28.570 28.738 -0.079 0.000 0.903 192 Q HN 0.582 nan 8.270 nan 0.000 0.433 193 S N -1.091 114.509 115.700 -0.165 0.000 2.527 193 S HA 0.073 4.542 4.470 -0.001 0.000 0.222 193 S C 1.636 176.060 174.600 -0.294 0.000 0.985 193 S CA 0.453 58.542 58.200 -0.185 0.000 0.921 193 S CB 0.460 63.562 63.200 -0.164 0.000 0.772 193 S HN 0.381 nan 8.310 nan 0.000 0.529 194 G N -0.373 108.161 108.800 -0.443 0.000 2.651 194 G HA2 0.382 4.341 3.960 -0.001 0.000 0.207 194 G HA3 0.382 4.341 3.960 -0.001 0.000 0.207 194 G C -0.138 174.192 174.900 -0.950 0.000 1.131 194 G CA -0.213 44.348 45.100 -0.898 0.000 0.816 194 G HN 0.532 nan 8.290 nan 0.000 0.534 195 Y N 0.126 120.383 120.300 -0.072 0.000 2.477 195 Y HA 0.492 5.042 4.550 -0.001 0.000 0.347 195 Y C -0.530 175.373 175.900 0.006 0.000 0.981 195 Y CA -1.117 56.999 58.100 0.027 0.000 1.033 195 Y CB 1.836 40.365 38.460 0.115 0.000 1.245 195 Y HN -0.055 nan 8.280 nan 0.000 0.455 196 E N 3.472 123.793 120.200 0.202 0.000 1.998 196 E HA 0.232 4.581 4.350 -0.001 0.000 0.257 196 E C 0.377 177.054 176.600 0.128 0.000 1.038 196 E CA -0.017 56.459 56.400 0.126 0.000 0.869 196 E CB 0.485 30.265 29.700 0.134 0.000 1.135 196 E HN 0.711 nan 8.360 nan 0.000 0.430 197 I N 3.127 123.750 120.570 0.089 0.000 2.127 197 I HA -0.202 3.967 4.170 -0.001 0.000 0.241 197 I C -0.773 175.382 176.117 0.064 0.000 1.075 197 I CA 1.064 62.424 61.300 0.100 0.000 1.334 197 I CB -1.142 36.850 38.000 -0.013 0.000 1.040 197 I HN 0.322 nan 8.210 nan 0.000 0.405 198 P HA -0.225 nan 4.420 nan 0.000 0.214 198 P C 1.593 178.857 177.300 -0.061 0.000 1.163 198 P CA 1.496 64.583 63.100 -0.022 0.000 0.889 198 P CB 0.025 31.706 31.700 -0.031 0.000 0.790 199 Q N -0.863 118.907 119.800 -0.050 0.000 2.083 199 Q HA -0.091 4.249 4.340 -0.001 0.000 0.198 199 Q C 1.969 177.837 176.000 -0.220 0.000 0.969 199 Q CA 1.045 56.767 55.803 -0.135 0.000 0.838 199 Q CB -1.290 27.443 28.738 -0.007 0.000 0.900 199 Q HN 0.041 nan 8.270 nan 0.000 0.436 200 L N -0.074 121.137 121.223 -0.021 0.000 2.079 200 L HA -0.114 4.225 4.340 -0.001 0.000 0.210 200 L C 1.933 178.790 176.870 -0.022 0.000 1.081 200 L CA 2.033 56.898 54.840 0.042 0.000 0.752 200 L CB -0.724 41.425 42.059 0.150 0.000 0.896 200 L HN 0.126 nan 8.230 nan 0.000 0.433 201 S N -0.708 114.976 115.700 -0.027 0.000 2.474 201 S HA -0.125 4.344 4.470 -0.001 0.000 0.235 201 S C 1.732 176.261 174.600 -0.118 0.000 0.997 201 S CA 0.703 58.883 58.200 -0.033 0.000 0.949 201 S CB -0.255 62.954 63.200 0.015 0.000 0.766 201 S HN 0.538 nan 8.310 nan 0.000 0.517 202 Q N -0.141 119.498 119.800 -0.268 0.000 2.297 202 Q HA 0.062 4.401 4.340 -0.001 0.000 0.204 202 Q C 1.103 176.944 176.000 -0.266 0.000 0.962 202 Q CA 1.170 56.767 55.803 -0.344 0.000 0.879 202 Q CB -0.307 28.107 28.738 -0.539 0.000 0.947 202 Q HN 0.756 nan 8.270 nan 0.000 0.462 203 Y N -0.529 119.754 120.300 -0.029 0.000 2.500 203 Y HA 0.191 4.741 4.550 -0.001 0.000 0.284 203 Y C 0.945 176.831 175.900 -0.024 0.000 1.118 203 Y CA -0.642 57.438 58.100 -0.034 0.000 1.241 203 Y CB 0.583 39.005 38.460 -0.063 0.000 1.171 203 Y HN -0.092 nan 8.280 nan 0.000 0.540 204 L N 1.715 123.003 121.223 0.110 0.000 2.416 204 L HA -0.039 4.300 4.340 -0.001 0.000 0.272 204 L C 0.683 177.542 176.870 -0.019 0.000 1.161 204 L CA -0.067 54.814 54.840 0.068 0.000 0.845 204 L CB 0.585 42.673 42.059 0.049 0.000 1.119 204 L HN 0.292 nan 8.230 nan 0.000 0.464 205 D N 1.619 122.005 120.400 -0.023 0.000 2.103 205 D HA -0.056 4.584 4.640 -0.001 0.000 0.199 205 D C -0.309 175.644 176.300 -0.577 0.000 0.978 205 D CA 1.713 55.577 54.000 -0.227 0.000 0.829 205 D CB 0.246 41.014 40.800 -0.052 0.000 0.981 205 D HN 0.327 nan 8.370 nan 0.000 0.464 206 Y N -1.011 119.258 120.300 -0.053 0.000 2.562 206 Y HA 0.458 5.007 4.550 -0.001 0.000 0.345 206 Y C -0.409 175.296 175.900 -0.325 0.000 1.045 206 Y CA -0.892 57.102 58.100 -0.177 0.000 1.028 206 Y CB 2.041 40.379 38.460 -0.204 0.000 1.297 206 Y HN -0.326 nan 8.280 nan 0.000 0.463 207 I N 2.390 122.856 120.570 -0.175 0.000 2.411 207 I HA 0.280 4.450 4.170 -0.001 0.000 0.284 207 I C -1.073 174.867 176.117 -0.296 0.000 1.012 207 I CA -0.570 60.554 61.300 -0.294 0.000 1.119 207 I CB 0.935 38.736 38.000 -0.333 0.000 1.261 207 I HN 0.622 nan 8.210 nan 0.000 0.448 208 H N 5.143 124.208 119.070 -0.010 0.000 2.872 208 H HA 0.313 4.869 4.556 -0.001 0.000 0.273 208 H C -0.416 174.853 175.328 -0.098 0.000 1.205 208 H CA -0.748 55.324 56.048 0.039 0.000 1.342 208 H CB 0.588 30.503 29.762 0.256 0.000 1.469 208 H HN 0.266 nan 8.280 nan 0.000 0.487 209 V N 4.785 124.614 119.914 -0.142 0.000 2.508 209 V HA -0.021 4.098 4.120 -0.001 0.000 0.281 209 V C 0.871 176.842 176.094 -0.205 0.000 1.041 209 V CA -0.086 62.041 62.300 -0.289 0.000 1.016 209 V CB 0.636 32.192 31.823 -0.445 0.000 0.984 209 V HN 0.883 nan 8.190 nan 0.000 0.478 210 M N 4.305 123.746 119.600 -0.265 0.000 3.706 210 M HA 0.077 4.556 4.480 -0.001 0.000 0.204 210 M C 0.816 176.656 176.300 -0.766 0.000 1.455 210 M CA -0.114 54.794 55.300 -0.654 0.000 1.659 210 M CB -0.322 32.005 32.600 -0.456 0.000 1.076 210 M HN 0.804 nan 8.290 nan 0.000 0.577 211 T N -0.381 113.848 114.554 -0.541 0.000 4.320 211 T HA 0.196 4.545 4.350 -0.001 0.000 0.221 211 T C -0.490 174.097 174.700 -0.187 0.000 0.896 211 T CA -0.150 61.774 62.100 -0.293 0.000 0.928 211 T CB -1.209 67.543 68.868 -0.193 0.000 1.369 211 T HN 0.496 nan 8.240 nan 0.000 0.836 212 Y N -2.941 117.386 120.300 0.045 0.000 2.744 212 Y HA 0.554 5.104 4.550 -0.001 0.000 0.330 212 Y C -0.190 175.817 175.900 0.178 0.000 1.263 212 Y CA -2.009 56.148 58.100 0.093 0.000 1.065 212 Y CB 0.145 38.674 38.460 0.115 0.000 1.306 212 Y HN 0.116 nan 8.280 nan 0.000 0.459 213 D N 0.203 120.951 120.400 0.579 0.000 2.837 213 D HA -0.179 4.461 4.640 -0.001 0.000 0.230 213 D C 0.692 177.223 176.300 0.386 0.000 1.152 213 D CA 1.090 55.447 54.000 0.594 0.000 0.736 213 D CB -1.070 40.022 40.800 0.486 0.000 1.084 213 D HN 0.730 nan 8.370 nan 0.000 0.429 214 L N -0.707 120.650 121.223 0.223 0.000 2.313 214 L HA -0.048 4.291 4.340 -0.001 0.000 0.214 214 L C 1.093 177.810 176.870 -0.255 0.000 1.119 214 L CA 1.012 55.847 54.840 -0.007 0.000 0.809 214 L CB -0.044 41.974 42.059 -0.069 0.000 0.933 214 L HN 0.214 nan 8.230 nan 0.000 0.449 215 H N -1.330 117.820 119.070 0.134 0.000 2.980 215 H HA 0.696 5.251 4.556 -0.001 0.000 0.367 215 H C -0.426 174.587 175.328 -0.526 0.000 1.206 215 H CA -0.159 55.833 56.048 -0.094 0.000 1.126 215 H CB 2.207 31.949 29.762 -0.033 0.000 1.838 215 H HN -0.026 nan 8.280 nan 0.000 0.552 216 G N -0.560 107.587 108.800 -1.088 0.000 2.441 216 G HA2 0.199 4.158 3.960 -0.001 0.000 0.294 216 G HA3 0.199 4.158 3.960 -0.001 0.000 0.294 216 G C 0.493 174.491 174.900 -1.504 0.000 1.393 216 G CA -0.032 43.938 45.100 -1.884 0.000 0.796 216 G HN 0.488 nan 8.290 nan 0.000 0.494 217 S N -1.202 113.706 115.700 -1.319 0.000 2.442 217 S HA -0.161 4.308 4.470 -0.001 0.000 0.236 217 S C 1.956 176.332 174.600 -0.374 0.000 1.007 217 S CA 2.067 59.871 58.200 -0.660 0.000 0.965 217 S CB -0.752 62.113 63.200 -0.557 0.000 0.773 217 S HN 1.160 nan 8.310 nan 0.000 0.504 218 W N 1.966 123.140 121.300 -0.211 0.000 2.424 218 W HA 0.093 4.752 4.660 -0.001 0.000 0.264 218 W C 1.439 177.851 176.519 -0.179 0.000 1.229 218 W CA 0.756 58.004 57.345 -0.161 0.000 1.208 218 W CB -0.652 28.725 29.460 -0.139 0.000 1.127 218 W HN 0.295 nan 8.180 nan 0.000 0.588 219 E N 0.049 119.994 120.200 -0.425 0.000 2.385 219 E HA 0.149 4.498 4.350 -0.001 0.000 0.194 219 E C 1.979 178.193 176.600 -0.644 0.000 1.013 219 E CA 0.563 56.636 56.400 -0.547 0.000 0.866 219 E CB -0.228 28.918 29.700 -0.923 0.000 0.832 219 E HN 0.404 nan 8.360 nan 0.000 0.500 220 G N 0.984 109.529 108.800 -0.423 0.000 2.159 220 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.256 220 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.256 220 G C -0.246 174.555 174.900 -0.166 0.000 0.977 220 G CA 0.785 45.754 45.100 -0.219 0.000 0.652 220 G HN 0.321 nan 8.290 nan 0.000 0.531 221 Y N -1.681 118.516 120.300 -0.172 0.000 2.609 221 Y HA 0.722 5.271 4.550 -0.001 0.000 0.336 221 Y C 0.268 175.795 175.900 -0.622 0.000 1.129 221 Y CA -1.184 56.704 58.100 -0.352 0.000 1.040 221 Y CB 0.156 38.409 38.460 -0.345 0.000 1.310 221 Y HN 0.598 nan 8.280 nan 0.000 0.460 222 T N -0.492 113.537 114.554 -0.874 0.000 2.940 222 T HA 0.610 4.959 4.350 -0.001 0.000 0.309 222 T C 0.232 174.263 174.700 -1.114 0.000 1.056 222 T CA 0.487 61.532 62.100 -1.759 0.000 1.137 222 T CB 0.585 68.011 68.868 -2.404 0.000 0.976 222 T HN 1.568 nan 8.240 nan 0.000 0.547 223 G N 1.245 109.471 108.800 -0.955 0.000 2.632 223 G HA2 0.487 4.447 3.960 -0.001 0.000 0.292 223 G HA3 0.487 4.447 3.960 -0.001 0.000 0.292 223 G C -1.401 173.499 174.900 -0.000 0.000 1.465 223 G CA -0.862 43.913 45.100 -0.541 0.000 0.824 223 G HN 0.666 nan 8.290 nan 0.000 0.509 224 E N 0.252 120.482 120.200 0.050 0.000 2.301 224 E HA 0.131 4.480 4.350 -0.001 0.000 0.275 224 E C 0.802 177.608 176.600 0.343 0.000 1.030 224 E CA -0.653 55.895 56.400 0.246 0.000 0.852 224 E CB 2.106 31.885 29.700 0.132 0.000 1.060 224 E HN 0.525 nan 8.360 nan 0.000 0.401 225 N N 1.198 120.086 118.700 0.313 0.000 2.084 225 N HA -0.152 4.588 4.740 -0.001 0.000 0.190 225 N C 0.419 176.058 175.510 0.217 0.000 1.030 225 N CA 1.186 54.429 53.050 0.320 0.000 0.849 225 N CB 0.262 38.885 38.487 0.227 0.000 1.012 225 N HN 0.215 nan 8.380 nan 0.000 0.423 226 S N 0.054 115.825 115.700 0.119 0.000 2.512 226 S HA 0.346 4.815 4.470 -0.001 0.000 0.161 226 S C -2.930 171.637 174.600 -0.055 0.000 1.383 226 S CA -1.224 56.992 58.200 0.028 0.000 1.248 226 S CB 0.343 63.542 63.200 -0.000 0.000 1.488 226 S HN 0.111 nan 8.310 nan 0.000 0.382 227 P HA 0.131 nan 4.420 nan 0.000 0.276 227 P C 0.983 178.163 177.300 -0.200 0.000 1.230 227 P CA -0.519 62.538 63.100 -0.072 0.000 0.776 227 P CB 1.065 32.788 31.700 0.037 0.000 0.888 228 L N 4.205 125.217 121.223 -0.353 0.000 2.046 228 L HA -0.020 4.319 4.340 -0.001 0.000 0.208 228 L C 0.329 176.768 176.870 -0.718 0.000 1.077 228 L CA 1.871 56.286 54.840 -0.708 0.000 0.747 228 L CB -0.972 40.517 42.059 -0.950 0.000 0.896 228 L HN 0.288 nan 8.230 nan 0.000 0.432 229 Y N -0.899 119.332 120.300 -0.114 0.000 2.630 229 Y HA 0.418 4.967 4.550 -0.001 0.000 0.337 229 Y C 0.246 176.162 175.900 0.028 0.000 1.051 229 Y CA -1.676 56.407 58.100 -0.029 0.000 1.121 229 Y CB 0.513 38.968 38.460 -0.008 0.000 1.299 229 Y HN -0.039 nan 8.280 nan 0.000 0.498 230 K N -0.078 120.470 120.400 0.245 0.000 2.276 230 K HA 0.172 4.491 4.320 -0.001 0.000 0.259 230 K C -1.155 175.547 176.600 0.170 0.000 1.001 230 K CA -0.444 55.950 56.287 0.179 0.000 0.927 230 K CB 0.471 33.050 32.500 0.133 0.000 0.969 230 K HN 0.641 nan 8.250 nan 0.000 0.490 231 Y N 2.313 122.625 120.300 0.021 0.000 2.309 231 Y HA 0.156 4.705 4.550 -0.001 0.000 0.327 231 Y C -1.836 174.046 175.900 -0.029 0.000 1.172 231 Y CA -1.996 56.090 58.100 -0.023 0.000 1.280 231 Y CB 1.244 39.658 38.460 -0.076 0.000 1.234 231 Y HN 0.588 nan 8.280 nan 0.000 0.512 232 P HA -0.203 nan 4.420 nan 0.000 0.217 232 P C 1.099 178.302 177.300 -0.161 0.000 1.148 232 P CA 2.648 65.557 63.100 -0.318 0.000 0.834 232 P CB 0.002 31.441 31.700 -0.434 0.000 0.783 233 T N -5.422 109.085 114.554 -0.080 0.000 3.129 233 T HA 0.039 4.388 4.350 -0.001 0.000 0.251 233 T C 0.384 175.089 174.700 0.009 0.000 1.117 233 T CA -0.155 61.950 62.100 0.008 0.000 1.034 233 T CB -0.744 68.161 68.868 0.061 0.000 0.968 233 T HN -0.076 nan 8.240 nan 0.000 0.526 234 D N 3.736 124.157 120.400 0.036 0.000 2.371 234 D HA 0.304 4.944 4.640 -0.001 0.000 0.256 234 D C 0.422 176.692 176.300 -0.051 0.000 1.193 234 D CA 0.453 54.453 54.000 -0.001 0.000 0.881 234 D CB 1.176 42.001 40.800 0.041 0.000 1.143 234 D HN 0.561 nan 8.370 nan 0.000 0.473 235 T N -1.328 113.173 114.554 -0.088 0.000 2.906 235 T HA 0.691 5.041 4.350 -0.001 0.000 0.295 235 T C 0.784 175.378 174.700 -0.176 0.000 1.075 235 T CA -0.341 61.694 62.100 -0.109 0.000 1.005 235 T CB 2.057 70.875 68.868 -0.084 0.000 1.136 235 T HN 0.477 nan 8.240 nan 0.000 0.498 236 G N 2.060 110.742 108.800 -0.197 0.000 2.583 236 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.292 236 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.292 236 G C 1.272 175.807 174.900 -0.609 0.000 1.203 236 G CA 1.584 46.518 45.100 -0.276 0.000 0.987 236 G HN 1.977 nan 8.290 nan 0.000 0.554 237 S N 0.441 115.789 115.700 -0.587 0.000 2.423 237 S HA -0.110 4.360 4.470 -0.001 0.000 0.231 237 S C 1.895 176.111 174.600 -0.640 0.000 1.014 237 S CA 1.759 59.439 58.200 -0.866 0.000 0.965 237 S CB -0.302 62.706 63.200 -0.319 0.000 0.785 237 S HN 0.657 nan 8.310 nan 0.000 0.495 238 N N 2.779 121.277 118.700 -0.337 0.000 2.272 238 N HA 0.010 4.749 4.740 -0.001 0.000 0.185 238 N C 1.585 176.993 175.510 -0.170 0.000 1.014 238 N CA 1.300 54.257 53.050 -0.156 0.000 0.870 238 N CB -0.693 37.758 38.487 -0.060 0.000 0.975 238 N HN 0.687 nan 8.380 nan 0.000 0.433 239 A N -0.439 122.182 122.820 -0.331 0.000 2.235 239 A HA -0.036 4.283 4.320 -0.001 0.000 0.208 239 A C 0.800 178.256 177.584 -0.213 0.000 1.172 239 A CA 0.401 52.304 52.037 -0.224 0.000 0.786 239 A CB -0.396 18.483 19.000 -0.201 0.000 0.804 239 A HN 0.205 nan 8.150 nan 0.000 0.479 240 Y N -0.814 119.268 120.300 -0.363 0.000 2.500 240 Y HA 0.280 4.829 4.550 -0.001 0.000 0.270 240 Y C 0.884 176.699 175.900 -0.143 0.000 1.134 240 Y CA -0.689 57.096 58.100 -0.525 0.000 1.293 240 Y CB -0.447 37.717 38.460 -0.493 0.000 1.063 240 Y HN 0.157 nan 8.280 nan 0.000 0.534 241 L N 2.716 123.957 121.223 0.029 0.000 2.727 241 L HA 0.183 4.522 4.340 -0.001 0.000 0.237 241 L C -0.529 176.360 176.870 0.032 0.000 1.370 241 L CA -0.152 54.678 54.840 -0.016 0.000 1.248 241 L CB -1.181 40.771 42.059 -0.178 0.000 1.556 241 L HN 0.276 nan 8.230 nan 0.000 0.420 242 N N -3.163 115.584 118.700 0.078 0.000 2.591 242 N HA 0.289 5.028 4.740 -0.001 0.000 0.263 242 N C 0.295 175.806 175.510 0.003 0.000 1.308 242 N CA -0.985 52.089 53.050 0.041 0.000 0.837 242 N CB 1.283 39.815 38.487 0.075 0.000 1.548 242 N HN -0.245 nan 8.380 nan 0.000 0.493 243 V N 0.058 119.876 119.914 -0.160 0.000 2.287 243 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 243 V C 1.772 177.755 176.094 -0.184 0.000 1.053 243 V CA 2.416 64.563 62.300 -0.254 0.000 1.027 243 V CB -0.951 30.567 31.823 -0.508 0.000 0.646 243 V HN 0.933 nan 8.190 nan 0.000 0.447 244 D N -1.209 119.035 120.400 -0.260 0.000 2.092 244 D HA -0.277 4.362 4.640 -0.001 0.000 0.193 244 D C 2.071 178.567 176.300 0.326 0.000 0.994 244 D CA 1.763 55.826 54.000 0.106 0.000 0.828 244 D CB -0.240 40.673 40.800 0.189 0.000 0.963 244 D HN 0.502 nan 8.370 nan 0.000 0.450 245 Y N 0.193 120.605 120.300 0.188 0.000 2.145 245 Y HA -0.195 4.354 4.550 -0.001 0.000 0.286 245 Y C 2.202 178.228 175.900 0.211 0.000 1.145 245 Y CA 1.484 59.709 58.100 0.209 0.000 1.148 245 Y CB -0.373 38.206 38.460 0.198 0.000 0.981 245 Y HN -0.067 nan 8.280 nan 0.000 0.507 246 V N -0.086 120.019 119.914 0.319 0.000 2.261 246 V HA -0.378 3.741 4.120 -0.001 0.000 0.246 246 V C 2.360 178.642 176.094 0.314 0.000 1.047 246 V CA 2.080 64.547 62.300 0.278 0.000 1.015 246 V CB -0.653 31.285 31.823 0.191 0.000 0.642 246 V HN 0.418 nan 8.190 nan 0.000 0.446 247 M N 0.054 119.798 119.600 0.240 0.000 2.117 247 M HA -0.127 4.352 4.480 -0.001 0.000 0.262 247 M C 2.023 178.526 176.300 0.337 0.000 1.065 247 M CA 1.485 56.896 55.300 0.185 0.000 1.114 247 M CB -1.670 30.965 32.600 0.058 0.000 1.361 247 M HN 0.416 nan 8.290 nan 0.000 0.408 248 N N -0.751 118.147 118.700 0.330 0.000 2.244 248 N HA -0.162 4.577 4.740 -0.001 0.000 0.183 248 N C 1.780 177.324 175.510 0.057 0.000 1.016 248 N CA 0.903 54.083 53.050 0.216 0.000 0.866 248 N CB -0.288 38.290 38.487 0.151 0.000 0.980 248 N HN 0.401 nan 8.380 nan 0.000 0.430 249 Y N 0.151 120.375 120.300 -0.127 0.000 2.145 249 Y HA -0.223 4.327 4.550 -0.001 0.000 0.286 249 Y C 1.943 177.775 175.900 -0.114 0.000 1.145 249 Y CA 1.676 59.646 58.100 -0.217 0.000 1.148 249 Y CB -0.417 37.872 38.460 -0.285 0.000 0.981 249 Y HN 0.012 nan 8.280 nan 0.000 0.507 250 W N 0.876 122.239 121.300 0.105 0.000 2.358 250 W HA -0.170 4.489 4.660 -0.001 0.000 0.303 250 W C 2.690 179.200 176.519 -0.014 0.000 1.208 250 W CA 2.069 59.441 57.345 0.045 0.000 1.274 250 W CB -0.411 29.072 29.460 0.038 0.000 1.138 250 W HN -0.062 nan 8.180 nan 0.000 0.515 251 K N 0.280 120.842 120.400 0.269 0.000 2.002 251 K HA -0.204 4.116 4.320 -0.001 0.000 0.209 251 K C 1.458 178.076 176.600 0.029 0.000 1.048 251 K CA 2.017 58.414 56.287 0.183 0.000 0.930 251 K CB -0.364 32.285 32.500 0.249 0.000 0.714 251 K HN -0.042 nan 8.250 nan 0.000 0.438 252 D N 0.387 120.748 120.400 -0.064 0.000 2.219 252 D HA -0.103 4.536 4.640 -0.001 0.000 0.205 252 D C 0.922 177.096 176.300 -0.210 0.000 0.970 252 D CA 0.872 54.783 54.000 -0.148 0.000 0.851 252 D CB -0.105 40.567 40.800 -0.213 0.000 0.943 252 D HN 0.262 nan 8.370 nan 0.000 0.488 253 N N -0.656 117.873 118.700 -0.284 0.000 2.235 253 N HA 0.176 4.916 4.740 -0.001 0.000 0.209 253 N C 0.962 176.384 175.510 -0.147 0.000 1.122 253 N CA 0.460 53.329 53.050 -0.301 0.000 0.845 253 N CB 1.834 39.986 38.487 -0.559 0.000 1.004 253 N HN 0.216 nan 8.380 nan 0.000 0.499 254 G N -0.029 108.734 108.800 -0.062 0.000 2.273 254 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.162 254 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.162 254 G C -0.020 174.906 174.900 0.044 0.000 1.006 254 G CA -0.060 45.031 45.100 -0.014 0.000 0.704 254 G HN 0.418 nan 8.290 nan 0.000 0.487 255 A N 1.344 124.235 122.820 0.118 0.000 2.276 255 A HA 0.759 5.079 4.320 -0.001 0.000 0.300 255 A C -2.119 175.533 177.584 0.113 0.000 1.235 255 A CA -1.293 50.835 52.037 0.153 0.000 0.867 255 A CB 0.436 19.615 19.000 0.298 0.000 1.137 255 A HN 0.072 nan 8.150 nan 0.000 0.527 256 P HA 0.104 nan 4.420 nan 0.000 0.262 256 P C 0.980 178.340 177.300 0.101 0.000 1.182 256 P CA 0.635 63.766 63.100 0.050 0.000 0.761 256 P CB 0.893 32.599 31.700 0.009 0.000 0.795 257 A N 3.709 126.595 122.820 0.109 0.000 1.948 257 A HA -0.254 4.065 4.320 -0.001 0.000 0.220 257 A C 2.098 179.812 177.584 0.216 0.000 1.177 257 A CA 1.973 54.125 52.037 0.191 0.000 0.636 257 A CB -1.043 17.955 19.000 -0.003 0.000 0.815 257 A HN 0.540 nan 8.150 nan 0.000 0.449 258 E N 0.091 120.358 120.200 0.110 0.000 2.204 258 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 258 E C 1.797 178.491 176.600 0.155 0.000 0.989 258 E CA 1.404 57.871 56.400 0.112 0.000 0.824 258 E CB -0.151 29.574 29.700 0.041 0.000 0.756 258 E HN 0.630 nan 8.360 nan 0.000 0.477 259 K N -0.558 119.900 120.400 0.097 0.000 2.361 259 K HA 0.121 4.440 4.320 -0.001 0.000 0.196 259 K C 0.007 176.689 176.600 0.135 0.000 1.039 259 K CA -0.016 56.308 56.287 0.062 0.000 1.001 259 K CB 0.233 32.694 32.500 -0.065 0.000 0.795 259 K HN 0.143 nan 8.250 nan 0.000 0.495 260 L N 2.477 123.787 121.223 0.146 0.000 2.319 260 L HA 0.185 4.524 4.340 -0.001 0.000 0.280 260 L C -0.305 176.615 176.870 0.084 0.000 1.099 260 L CA -0.332 54.539 54.840 0.053 0.000 0.828 260 L CB 0.714 42.807 42.059 0.056 0.000 1.150 260 L HN -0.038 nan 8.230 nan 0.000 0.442 261 I N 4.508 125.091 120.570 0.022 0.000 2.418 261 I HA 0.254 4.423 4.170 -0.001 0.000 0.287 261 I C 0.048 176.204 176.117 0.065 0.000 1.008 261 I CA -0.599 60.770 61.300 0.114 0.000 1.104 261 I CB 1.759 39.904 38.000 0.242 0.000 1.264 261 I HN 0.143 nan 8.210 nan 0.000 0.438 262 V N 5.284 125.258 119.914 0.101 0.000 2.555 262 V HA 0.336 4.455 4.120 -0.001 0.000 0.286 262 V C 1.112 177.354 176.094 0.247 0.000 1.044 262 V CA -0.465 61.891 62.300 0.093 0.000 1.026 262 V CB 1.081 33.017 31.823 0.187 0.000 0.981 262 V HN 0.923 nan 8.190 nan 0.000 0.480 263 G N 4.090 112.959 108.800 0.116 0.000 2.364 263 G HA2 0.478 4.437 3.960 -0.001 0.000 0.267 263 G HA3 0.478 4.437 3.960 -0.001 0.000 0.267 263 G C -0.995 174.047 174.900 0.237 0.000 1.233 263 G CA -0.123 45.145 45.100 0.280 0.000 0.885 263 G HN 0.437 nan 8.290 nan 0.000 0.490 264 F N 4.064 124.143 119.950 0.215 0.000 2.449 264 F HA 0.411 4.937 4.527 -0.001 0.000 0.342 264 F C -1.924 174.005 175.800 0.215 0.000 1.127 264 F CA -2.448 55.558 58.000 0.010 0.000 0.975 264 F CB 3.122 41.884 39.000 -0.397 0.000 1.146 264 F HN 0.256 nan 8.300 nan 0.000 0.444 265 P HA 0.195 nan 4.420 nan 0.000 0.297 265 P C 0.005 177.464 177.300 0.266 0.000 1.319 265 P CA -0.534 62.623 63.100 0.095 0.000 0.810 265 P CB 1.259 32.711 31.700 -0.414 0.000 0.947 266 T N 0.757 115.494 114.554 0.305 0.000 3.284 266 T HA 0.349 4.698 4.350 -0.001 0.000 0.249 266 T C 0.104 174.965 174.700 0.268 0.000 0.944 266 T CA -0.307 61.915 62.100 0.204 0.000 0.919 266 T CB -1.329 67.647 68.868 0.181 0.000 1.089 266 T HN 0.501 nan 8.240 nan 0.000 0.576 267 Y N -2.476 117.912 120.300 0.147 0.000 2.670 267 Y HA 0.810 5.359 4.550 -0.001 0.000 0.334 267 Y C -0.283 175.705 175.900 0.148 0.000 1.185 267 Y CA -1.844 56.324 58.100 0.113 0.000 1.053 267 Y CB 0.830 39.314 38.460 0.039 0.000 1.298 267 Y HN 0.161 nan 8.280 nan 0.000 0.459 268 G N -0.051 108.875 108.800 0.210 0.000 2.630 268 G HA2 0.504 4.464 3.960 -0.001 0.000 0.296 268 G HA3 0.504 4.464 3.960 -0.001 0.000 0.296 268 G C -2.012 172.957 174.900 0.114 0.000 1.285 268 G CA -0.992 44.204 45.100 0.160 0.000 0.958 268 G HN 0.751 nan 8.290 nan 0.000 0.479 269 H N 0.476 119.683 119.070 0.228 0.000 2.459 269 H HA 0.331 4.887 4.556 -0.001 0.000 0.332 269 H C -0.239 175.077 175.328 -0.019 0.000 1.094 269 H CA -0.378 55.700 56.048 0.051 0.000 1.224 269 H CB 1.959 31.702 29.762 -0.030 0.000 1.449 269 H HN 0.645 nan 8.280 nan 0.000 0.484 270 N N 1.742 120.326 118.700 -0.194 0.000 2.432 270 N HA 0.425 5.164 4.740 -0.001 0.000 0.292 270 N C -1.306 173.973 175.510 -0.385 0.000 1.193 270 N CA -0.497 52.424 53.050 -0.214 0.000 0.878 270 N CB 1.301 39.355 38.487 -0.722 0.000 1.252 270 N HN 0.156 nan 8.380 nan 0.000 0.520 271 F N -0.930 118.987 119.950 -0.056 0.000 2.613 271 F HA 0.506 5.032 4.527 -0.001 0.000 0.314 271 F C -0.433 175.347 175.800 -0.033 0.000 1.075 271 F CA -1.069 56.900 58.000 -0.052 0.000 0.945 271 F CB 1.474 40.448 39.000 -0.043 0.000 1.310 271 F HN 0.212 nan 8.300 nan 0.000 0.467 272 I N 3.622 124.272 120.570 0.133 0.000 2.307 272 I HA 0.262 4.431 4.170 -0.001 0.000 0.289 272 I C -0.182 175.982 176.117 0.079 0.000 1.021 272 I CA -0.481 60.875 61.300 0.094 0.000 1.224 272 I CB 0.724 38.748 38.000 0.041 0.000 1.376 272 I HN 0.406 nan 8.210 nan 0.000 0.470 273 L N 5.365 126.637 121.223 0.080 0.000 2.453 273 L HA 0.078 4.418 4.340 -0.001 0.000 0.272 273 L C 1.659 178.527 176.870 -0.002 0.000 1.182 273 L CA 0.113 54.954 54.840 0.002 0.000 0.858 273 L CB 0.443 42.512 42.059 0.016 0.000 1.120 273 L HN 0.608 nan 8.230 nan 0.000 0.474 274 S N 1.281 116.959 115.700 -0.037 0.000 2.402 274 S HA -0.085 4.385 4.470 -0.001 0.000 0.229 274 S C 0.725 175.313 174.600 -0.019 0.000 1.021 274 S CA 1.021 59.206 58.200 -0.026 0.000 0.974 274 S CB -0.194 62.982 63.200 -0.040 0.000 0.800 274 S HN 0.698 nan 8.310 nan 0.000 0.484 275 N N 0.380 119.060 118.700 -0.033 0.000 2.519 275 N HA 0.262 5.001 4.740 -0.001 0.000 0.286 275 N C -2.581 172.919 175.510 -0.017 0.000 1.079 275 N CA -1.947 51.091 53.050 -0.021 0.000 0.878 275 N CB 1.837 40.303 38.487 -0.035 0.000 1.375 275 N HN -0.129 nan 8.380 nan 0.000 0.514 276 P HA -0.099 nan 4.420 nan 0.000 0.225 276 P C 0.922 178.236 177.300 0.023 0.000 1.148 276 P CA 0.900 64.029 63.100 0.049 0.000 0.779 276 P CB 0.262 32.013 31.700 0.084 0.000 0.780 277 S N -2.057 113.644 115.700 0.003 0.000 2.527 277 S HA -0.003 4.467 4.470 -0.001 0.000 0.222 277 S C 0.933 175.506 174.600 -0.045 0.000 0.985 277 S CA -0.118 58.077 58.200 -0.007 0.000 0.921 277 S CB -0.837 62.364 63.200 0.002 0.000 0.772 277 S HN -0.001 nan 8.310 nan 0.000 0.529 278 N N 1.839 120.494 118.700 -0.075 0.000 2.476 278 N HA 0.311 5.050 4.740 -0.001 0.000 0.257 278 N C -0.097 175.303 175.510 -0.183 0.000 0.970 278 N CA 0.026 53.004 53.050 -0.121 0.000 0.938 278 N CB 1.810 40.221 38.487 -0.126 0.000 1.144 278 N HN 0.291 nan 8.380 nan 0.000 0.500 279 T N -0.479 113.954 114.554 -0.201 0.000 3.231 279 T HA 0.383 4.733 4.350 -0.001 0.000 0.292 279 T C 0.818 175.448 174.700 -0.116 0.000 1.001 279 T CA -0.449 61.529 62.100 -0.204 0.000 0.920 279 T CB -0.113 68.448 68.868 -0.512 0.000 1.140 279 T HN 0.298 nan 8.240 nan 0.000 0.525 280 G N 1.456 110.118 108.800 -0.229 0.000 2.588 280 G HA2 0.553 4.513 3.960 -0.001 0.000 0.281 280 G HA3 0.553 4.513 3.960 -0.001 0.000 0.281 280 G C -0.103 174.467 174.900 -0.549 0.000 1.236 280 G CA -0.926 44.016 45.100 -0.264 0.000 0.969 280 G HN 0.367 nan 8.290 nan 0.000 0.504 281 I N 1.065 121.273 120.570 -0.603 0.000 2.533 281 I HA 0.253 4.422 4.170 -0.001 0.000 0.284 281 I C 1.499 177.156 176.117 -0.767 0.000 1.109 281 I CA 1.591 62.383 61.300 -0.847 0.000 1.412 281 I CB 0.055 37.323 38.000 -1.219 0.000 1.396 281 I HN 0.999 nan 8.210 nan 0.000 0.543 282 G N 4.869 113.228 108.800 -0.735 0.000 2.141 282 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.231 282 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.231 282 G C 0.484 175.101 174.900 -0.471 0.000 0.984 282 G CA 0.014 44.760 45.100 -0.590 0.000 0.660 282 G HN 1.000 nan 8.290 nan 0.000 0.525 283 A N 0.681 123.180 122.820 -0.536 0.000 2.477 283 A HA 0.642 4.962 4.320 -0.001 0.000 0.246 283 A C -1.494 175.887 177.584 -0.340 0.000 1.078 283 A CA -0.691 51.092 52.037 -0.424 0.000 0.770 283 A CB 0.209 18.914 19.000 -0.492 0.000 1.011 283 A HN 0.171 nan 8.150 nan 0.000 0.494 284 P HA 0.176 nan 4.420 nan 0.000 0.265 284 P C 0.006 177.223 177.300 -0.138 0.000 1.193 284 P CA 0.467 63.491 63.100 -0.126 0.000 0.765 284 P CB 0.668 32.314 31.700 -0.090 0.000 0.823 285 T N -1.711 112.786 114.554 -0.096 0.000 2.924 285 T HA 0.482 4.831 4.350 -0.001 0.000 0.291 285 T C 0.730 175.416 174.700 -0.022 0.000 1.045 285 T CA -0.498 61.570 62.100 -0.054 0.000 1.015 285 T CB 1.449 70.323 68.868 0.010 0.000 1.103 285 T HN 0.246 nan 8.240 nan 0.000 0.496 286 S N -0.279 115.419 115.700 -0.005 0.000 2.539 286 S HA 0.631 5.100 4.470 -0.001 0.000 0.221 286 S C 0.977 175.572 174.600 -0.008 0.000 0.987 286 S CA 0.057 58.254 58.200 -0.006 0.000 0.929 286 S CB -0.225 62.974 63.200 -0.001 0.000 0.832 286 S HN 1.734 nan 8.310 nan 0.000 0.492 287 G N 0.399 109.194 108.800 -0.009 0.000 2.337 287 G HA2 0.469 4.428 3.960 -0.001 0.000 0.298 287 G HA3 0.469 4.428 3.960 -0.001 0.000 0.298 287 G C -0.846 174.008 174.900 -0.076 0.000 1.335 287 G CA -0.538 44.540 45.100 -0.036 0.000 0.875 287 G HN 0.802 nan 8.290 nan 0.000 0.579 288 A N -0.463 122.286 122.820 -0.118 0.000 2.531 288 A HA 0.612 4.932 4.320 -0.001 0.000 0.236 288 A C 1.336 178.819 177.584 -0.168 0.000 1.062 288 A CA 1.257 53.177 52.037 -0.195 0.000 0.760 288 A CB -0.045 18.870 19.000 -0.142 0.000 0.995 288 A HN 2.248 nan 8.150 nan 0.000 0.501 289 G N 1.458 110.108 108.800 -0.249 0.000 2.653 289 G HA2 0.491 4.451 3.960 -0.001 0.000 0.265 289 G HA3 0.491 4.451 3.960 -0.001 0.000 0.265 289 G C -2.482 172.246 174.900 -0.286 0.000 1.237 289 G CA -1.016 43.922 45.100 -0.269 0.000 0.946 289 G HN 0.635 nan 8.290 nan 0.000 0.522 290 P HA 0.347 nan 4.420 nan 0.000 0.279 290 P C -0.154 177.080 177.300 -0.110 0.000 1.239 290 P CA -0.189 62.846 63.100 -0.108 0.000 0.789 290 P CB 1.092 32.819 31.700 0.045 0.000 0.933 291 A N 3.326 126.147 122.820 0.001 0.000 2.483 291 A HA 0.479 4.798 4.320 -0.001 0.000 0.238 291 A C 1.039 178.792 177.584 0.281 0.000 1.070 291 A CA 0.305 52.394 52.037 0.086 0.000 0.770 291 A CB -0.568 18.470 19.000 0.064 0.000 1.008 291 A HN 0.631 nan 8.150 nan 0.000 0.497 292 G N 0.865 109.906 108.800 0.401 0.000 2.572 292 G HA2 0.466 4.425 3.960 -0.001 0.000 0.261 292 G HA3 0.466 4.425 3.960 -0.001 0.000 0.261 292 G C -1.310 173.665 174.900 0.126 0.000 1.197 292 G CA -0.820 44.466 45.100 0.310 0.000 0.870 292 G HN 0.527 nan 8.290 nan 0.000 0.548 293 P HA -0.030 nan 4.420 nan 0.000 0.229 293 P C 0.340 177.523 177.300 -0.194 0.000 1.160 293 P CA 1.084 64.108 63.100 -0.126 0.000 0.777 293 P CB 0.198 31.742 31.700 -0.261 0.000 0.814 294 Y N 0.033 120.393 120.300 0.101 0.000 2.314 294 Y HA 0.297 4.847 4.550 -0.001 0.000 0.294 294 Y C 2.838 178.833 175.900 0.157 0.000 1.139 294 Y CA 0.839 59.034 58.100 0.158 0.000 1.162 294 Y CB -0.833 37.783 38.460 0.259 0.000 1.121 294 Y HN -0.133 nan 8.280 nan 0.000 0.529 295 A N 0.078 123.055 122.820 0.262 0.000 1.984 295 A HA 0.028 4.347 4.320 -0.001 0.000 0.214 295 A C 1.023 178.714 177.584 0.179 0.000 1.173 295 A CA 0.588 52.749 52.037 0.206 0.000 0.673 295 A CB -0.312 18.762 19.000 0.123 0.000 0.830 295 A HN 0.356 nan 8.150 nan 0.000 0.453 296 K N 0.000 120.491 120.400 0.151 0.000 3.071 296 K HA -0.173 4.146 4.320 -0.001 0.000 0.265 296 K C -1.013 175.641 176.600 0.089 0.000 1.060 296 K CA 1.105 57.461 56.287 0.115 0.000 0.767 296 K CB -1.575 30.988 32.500 0.104 0.000 1.241 296 K HN 0.757 nan 8.250 nan 0.000 0.486 297 E N 1.032 121.283 120.200 0.085 0.000 2.133 297 E HA 0.192 4.541 4.350 -0.001 0.000 0.274 297 E C -0.286 176.322 176.600 0.014 0.000 0.930 297 E CA -0.443 55.983 56.400 0.043 0.000 0.770 297 E CB 1.684 31.405 29.700 0.036 0.000 1.104 297 E HN 0.159 nan 8.360 nan 0.000 0.403 298 S N 2.322 118.021 115.700 -0.001 0.000 2.537 298 S HA 0.232 4.701 4.470 -0.001 0.000 0.286 298 S C 1.261 175.831 174.600 -0.049 0.000 1.299 298 S CA 0.902 59.084 58.200 -0.030 0.000 1.067 298 S CB 0.136 63.325 63.200 -0.018 0.000 0.864 298 S HN 0.849 nan 8.310 nan 0.000 0.494 299 G N 3.728 112.447 108.800 -0.135 0.000 2.166 299 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.260 299 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.260 299 G C 0.043 174.871 174.900 -0.120 0.000 0.986 299 G CA 0.433 45.429 45.100 -0.175 0.000 0.683 299 G HN 0.687 nan 8.290 nan 0.000 0.527 300 I N -0.841 119.641 120.570 -0.147 0.000 2.582 300 I HA 0.528 4.697 4.170 -0.001 0.000 0.292 300 I C -0.855 175.258 176.117 -0.007 0.000 1.066 300 I CA -0.922 60.327 61.300 -0.085 0.000 1.053 300 I CB 1.690 39.653 38.000 -0.061 0.000 1.241 300 I HN 0.020 nan 8.210 nan 0.000 0.421 301 W N 3.986 125.256 121.300 -0.050 0.000 2.683 301 W HA 0.628 5.288 4.660 -0.001 0.000 0.329 301 W C 0.225 176.684 176.519 -0.101 0.000 1.037 301 W CA -1.222 56.054 57.345 -0.115 0.000 1.232 301 W CB 1.906 31.262 29.460 -0.174 0.000 1.390 301 W HN 0.539 nan 8.180 nan 0.000 0.465 302 A N 2.683 125.484 122.820 -0.031 0.000 2.507 302 A HA -0.058 4.261 4.320 -0.001 0.000 0.235 302 A C 0.840 178.296 177.584 -0.213 0.000 1.070 302 A CA 0.238 52.145 52.037 -0.217 0.000 0.768 302 A CB 0.132 18.674 19.000 -0.762 0.000 1.011 302 A HN 0.727 nan 8.150 nan 0.000 0.502 303 Y N 1.701 121.903 120.300 -0.164 0.000 2.193 303 Y HA -0.339 4.211 4.550 -0.001 0.000 0.285 303 Y C 1.982 177.773 175.900 -0.180 0.000 1.166 303 Y CA 2.809 60.844 58.100 -0.110 0.000 1.181 303 Y CB -0.696 37.751 38.460 -0.021 0.000 0.976 303 Y HN 0.820 nan 8.280 nan 0.000 0.520 304 Y N -1.321 118.773 120.300 -0.342 0.000 2.373 304 Y HA 0.019 4.568 4.550 -0.001 0.000 0.293 304 Y C 1.905 177.420 175.900 -0.641 0.000 1.129 304 Y CA 1.110 58.845 58.100 -0.607 0.000 1.226 304 Y CB -0.989 36.952 38.460 -0.865 0.000 1.000 304 Y HN 0.123 nan 8.280 nan 0.000 0.549 305 E N 1.013 120.720 120.200 -0.822 0.000 2.152 305 E HA -0.085 4.265 4.350 -0.001 0.000 0.192 305 E C 2.026 178.225 176.600 -0.668 0.000 0.983 305 E CA 1.290 57.289 56.400 -0.669 0.000 0.818 305 E CB -0.158 29.125 29.700 -0.695 0.000 0.758 305 E HN 0.586 nan 8.360 nan 0.000 0.467 306 I N 0.633 120.889 120.570 -0.523 0.000 2.252 306 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 306 I C 2.313 178.218 176.117 -0.353 0.000 1.102 306 I CA 0.587 61.639 61.300 -0.414 0.000 1.385 306 I CB -0.255 37.480 38.000 -0.443 0.000 1.064 306 I HN 0.225 nan 8.210 nan 0.000 0.414 307 c N 0.446 118.788 118.600 -0.429 0.000 2.411 307 c HA -0.156 4.413 4.570 -0.001 0.000 0.279 307 c C 3.000 177.011 174.090 -0.132 0.000 1.288 307 c CA 1.504 57.662 56.329 -0.286 0.000 1.764 307 c CB -1.238 41.099 42.510 -0.289 0.000 1.974 307 c HN 0.526 nan 8.230 nan 0.000 0.498 308 T N 0.806 115.301 114.554 -0.099 0.000 2.737 308 T HA -0.161 4.189 4.350 -0.001 0.000 0.265 308 T C 1.521 176.171 174.700 -0.083 0.000 1.038 308 T CA 1.469 63.543 62.100 -0.044 0.000 1.144 308 T CB -0.459 68.403 68.868 -0.010 0.000 0.866 308 T HN 0.479 nan 8.240 nan 0.000 0.434 309 F N 2.073 121.806 119.950 -0.362 0.000 2.091 309 F HA -0.095 4.431 4.527 -0.001 0.000 0.299 309 F C 1.892 177.588 175.800 -0.172 0.000 1.103 309 F CA 1.122 58.939 58.000 -0.305 0.000 1.228 309 F CB -0.645 38.114 39.000 -0.401 0.000 0.984 309 F HN 0.078 nan 8.300 nan 0.000 0.477 310 L N -0.424 120.679 121.223 -0.200 0.000 2.093 310 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 310 L C 2.402 179.157 176.870 -0.191 0.000 1.085 310 L CA 1.337 56.031 54.840 -0.243 0.000 0.755 310 L CB -0.746 41.224 42.059 -0.148 0.000 0.904 310 L HN 0.021 nan 8.230 nan 0.000 0.435 311 K N 0.147 120.464 120.400 -0.138 0.000 2.211 311 K HA -0.073 4.247 4.320 -0.001 0.000 0.203 311 K C 1.181 177.717 176.600 -0.106 0.000 1.050 311 K CA 0.856 57.080 56.287 -0.105 0.000 0.945 311 K CB -0.013 32.441 32.500 -0.076 0.000 0.732 311 K HN 0.251 nan 8.250 nan 0.000 0.451 312 N N -0.337 118.290 118.700 -0.121 0.000 2.370 312 N HA 0.037 4.777 4.740 -0.001 0.000 0.198 312 N C 0.426 175.854 175.510 -0.137 0.000 1.156 312 N CA 0.757 53.748 53.050 -0.099 0.000 0.839 312 N CB 1.204 39.660 38.487 -0.053 0.000 0.989 312 N HN 0.330 nan 8.380 nan 0.000 0.468 313 G N -0.838 107.847 108.800 -0.191 0.000 2.138 313 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.193 313 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.193 313 G C 0.176 174.898 174.900 -0.296 0.000 0.998 313 G CA -0.114 44.869 45.100 -0.195 0.000 0.668 313 G HN 0.551 nan 8.290 nan 0.000 0.516 314 A N 0.376 122.895 122.820 -0.501 0.000 2.462 314 A HA 0.635 4.955 4.320 -0.001 0.000 0.243 314 A C 0.836 178.122 177.584 -0.497 0.000 1.076 314 A CA 1.159 52.767 52.037 -0.715 0.000 0.773 314 A CB 0.289 18.388 19.000 -1.501 0.000 1.010 314 A HN 0.827 nan 8.150 nan 0.000 0.493 315 T N 3.416 117.638 114.554 -0.554 0.000 2.780 315 T HA 0.324 4.673 4.350 -0.001 0.000 0.294 315 T C 0.144 174.485 174.700 -0.599 0.000 0.949 315 T CA 0.064 61.820 62.100 -0.572 0.000 1.074 315 T CB 0.524 68.951 68.868 -0.734 0.000 0.910 315 T HN 0.691 nan 8.240 nan 0.000 0.501 316 Q N 1.008 120.606 119.800 -0.337 0.000 2.230 316 Q HA 0.611 4.950 4.340 -0.001 0.000 0.248 316 Q C 0.290 176.128 176.000 -0.271 0.000 0.915 316 Q CA -0.766 54.899 55.803 -0.230 0.000 0.900 316 Q CB 1.555 30.247 28.738 -0.077 0.000 1.229 316 Q HN 0.829 nan 8.270 nan 0.000 0.439 317 G N 0.628 109.145 108.800 -0.470 0.000 2.574 317 G HA2 0.429 4.388 3.960 -0.001 0.000 0.299 317 G HA3 0.429 4.388 3.960 -0.001 0.000 0.299 317 G C -2.121 172.582 174.900 -0.328 0.000 1.298 317 G CA -0.525 44.210 45.100 -0.608 0.000 0.952 317 G HN 0.607 nan 8.290 nan 0.000 0.477 318 W N 3.130 124.314 121.300 -0.193 0.000 2.318 318 W HA 0.340 4.999 4.660 -0.001 0.000 0.315 318 W C -1.121 175.510 176.519 0.187 0.000 1.033 318 W CA -0.693 56.647 57.345 -0.008 0.000 1.275 318 W CB 1.762 31.229 29.460 0.013 0.000 1.250 318 W HN 0.478 nan 8.180 nan 0.000 0.421 319 D N 4.875 125.173 120.400 -0.170 0.000 2.498 319 D HA 0.201 4.840 4.640 -0.001 0.000 0.229 319 D C 1.247 177.330 176.300 -0.361 0.000 1.188 319 D CA 0.411 54.385 54.000 -0.043 0.000 1.028 319 D CB 0.848 41.674 40.800 0.044 0.000 1.087 319 D HN 0.399 nan 8.370 nan 0.000 0.510 320 A N 5.071 127.801 122.820 -0.150 0.000 1.865 320 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 320 A C -0.269 177.334 177.584 0.031 0.000 1.191 320 A CA 0.976 53.003 52.037 -0.018 0.000 0.623 320 A CB -1.277 17.869 19.000 0.245 0.000 0.826 320 A HN 0.468 nan 8.150 nan 0.000 0.444 321 P HA -0.152 nan 4.420 nan 0.000 0.218 321 P C 1.145 178.521 177.300 0.127 0.000 1.148 321 P CA 1.336 64.462 63.100 0.042 0.000 0.822 321 P CB -0.057 31.605 31.700 -0.063 0.000 0.784 322 Q N -1.184 118.657 119.800 0.069 0.000 2.356 322 Q HA 0.040 4.380 4.340 -0.001 0.000 0.205 322 Q C -0.197 175.748 176.000 -0.092 0.000 0.901 322 Q CA 0.064 55.898 55.803 0.051 0.000 0.938 322 Q CB 0.183 28.949 28.738 0.047 0.000 1.081 322 Q HN 0.187 nan 8.270 nan 0.000 0.517 323 E N -0.063 120.026 120.200 -0.186 0.000 2.389 323 E HA -0.149 4.200 4.350 -0.001 0.000 0.243 323 E C -0.644 175.636 176.600 -0.535 0.000 1.154 323 E CA 0.928 57.183 56.400 -0.241 0.000 0.723 323 E CB -2.331 27.427 29.700 0.096 0.000 1.261 323 E HN 0.287 nan 8.360 nan 0.000 0.390 324 V N -3.689 115.687 119.914 -0.897 0.000 2.971 324 V HA 0.760 4.879 4.120 -0.001 0.000 0.309 324 V C -2.560 173.115 176.094 -0.700 0.000 1.130 324 V CA -2.258 59.669 62.300 -0.621 0.000 0.964 324 V CB 2.695 34.364 31.823 -0.257 0.000 1.029 324 V HN -0.154 nan 8.190 nan 0.000 0.427 325 P HA 0.489 nan 4.420 nan 0.000 0.278 325 P C -1.685 175.434 177.300 -0.301 0.000 1.258 325 P CA -0.052 62.885 63.100 -0.271 0.000 0.811 325 P CB 1.109 32.587 31.700 -0.370 0.000 1.063 326 Y N -1.661 118.522 120.300 -0.195 0.000 2.677 326 Y HA 0.877 5.426 4.550 -0.001 0.000 0.334 326 Y C -1.587 174.364 175.900 0.086 0.000 1.154 326 Y CA -1.556 56.446 58.100 -0.164 0.000 1.070 326 Y CB 0.830 38.996 38.460 -0.489 0.000 1.294 326 Y HN 0.660 nan 8.280 nan 0.000 0.475 327 A N 1.043 123.937 122.820 0.122 0.000 2.612 327 A HA 0.795 5.115 4.320 -0.001 0.000 0.293 327 A C -2.214 175.531 177.584 0.269 0.000 1.075 327 A CA -0.701 51.406 52.037 0.116 0.000 0.680 327 A CB 1.292 20.435 19.000 0.239 0.000 1.279 327 A HN 1.386 nan 8.150 nan 0.000 0.411 328 Y N -1.400 119.031 120.300 0.219 0.000 2.581 328 Y HA 0.813 5.363 4.550 -0.001 0.000 0.337 328 Y C -0.896 175.155 175.900 0.251 0.000 1.108 328 Y CA -0.940 57.377 58.100 0.361 0.000 1.033 328 Y CB 1.601 40.275 38.460 0.357 0.000 1.318 328 Y HN 0.793 nan 8.280 nan 0.000 0.459 329 Q N 2.290 122.419 119.800 0.548 0.000 2.296 329 Q HA 0.545 4.884 4.340 -0.001 0.000 0.254 329 Q C 0.327 176.546 176.000 0.365 0.000 0.936 329 Q CA 0.311 56.295 55.803 0.301 0.000 0.834 329 Q CB 1.632 30.447 28.738 0.128 0.000 1.340 329 Q HN 1.595 nan 8.270 nan 0.000 0.428 330 G N 3.917 112.890 108.800 0.287 0.000 2.634 330 G HA2 -0.435 3.525 3.960 -0.001 0.000 0.318 330 G HA3 -0.435 3.525 3.960 -0.001 0.000 0.318 330 G C 0.427 175.477 174.900 0.250 0.000 1.207 330 G CA 0.682 45.921 45.100 0.232 0.000 0.987 330 G HN 1.033 nan 8.290 nan 0.000 0.547 331 N N 0.700 119.529 118.700 0.215 0.000 2.270 331 N HA 0.243 4.982 4.740 -0.001 0.000 0.198 331 N C 0.304 175.952 175.510 0.229 0.000 1.117 331 N CA 0.881 54.044 53.050 0.188 0.000 0.845 331 N CB 0.376 38.938 38.487 0.124 0.000 0.980 331 N HN 0.640 nan 8.380 nan 0.000 0.486 332 V N 1.005 121.106 119.914 0.312 0.000 2.427 332 V HA 0.417 4.537 4.120 -0.001 0.000 0.286 332 V C -1.098 175.281 176.094 0.475 0.000 1.034 332 V CA -0.828 61.651 62.300 0.299 0.000 0.893 332 V CB 1.193 33.154 31.823 0.231 0.000 0.982 332 V HN 0.314 nan 8.190 nan 0.000 0.452 333 W N 4.514 125.929 121.300 0.191 0.000 2.998 333 W HA 0.732 5.391 4.660 -0.001 0.000 0.335 333 W C -1.595 175.077 176.519 0.256 0.000 1.110 333 W CA -0.735 56.782 57.345 0.286 0.000 1.230 333 W CB 1.875 31.424 29.460 0.149 0.000 1.405 333 W HN 0.467 nan 8.180 nan 0.000 0.493 334 V N 5.935 125.877 119.914 0.047 0.000 2.709 334 V HA 0.889 5.009 4.120 -0.001 0.000 0.308 334 V C -0.508 175.535 176.094 -0.084 0.000 1.062 334 V CA -0.477 61.894 62.300 0.120 0.000 0.901 334 V CB 1.655 33.509 31.823 0.052 0.000 1.003 334 V HN 0.726 nan 8.190 nan 0.000 0.425 335 G N 5.512 114.470 108.800 0.265 0.000 2.416 335 G HA2 0.712 4.672 3.960 -0.001 0.000 0.324 335 G HA3 0.712 4.672 3.960 -0.001 0.000 0.324 335 G C -1.329 173.820 174.900 0.415 0.000 1.194 335 G CA -0.199 45.066 45.100 0.274 0.000 0.922 335 G HN 1.293 nan 8.290 nan 0.000 0.467 336 Y N -0.492 119.881 120.300 0.122 0.000 2.958 336 Y HA 0.763 5.313 4.550 -0.001 0.000 0.315 336 Y C -1.578 174.394 175.900 0.120 0.000 1.541 336 Y CA -1.780 56.390 58.100 0.116 0.000 1.087 336 Y CB 0.733 39.289 38.460 0.161 0.000 1.593 336 Y HN 0.412 nan 8.280 nan 0.000 0.446 337 D N 0.549 121.051 120.400 0.169 0.000 2.619 337 D HA 0.471 5.110 4.640 -0.001 0.000 0.241 337 D C -1.163 175.177 176.300 0.067 0.000 1.087 337 D CA -0.493 53.565 54.000 0.097 0.000 0.851 337 D CB 1.427 42.423 40.800 0.328 0.000 1.474 337 D HN 0.722 nan 8.370 nan 0.000 0.478 338 N N -0.225 118.496 118.700 0.035 0.000 3.091 338 N HA 0.259 4.998 4.740 -0.001 0.000 0.329 338 N C 0.433 175.898 175.510 -0.074 0.000 1.430 338 N CA -0.791 52.257 53.050 -0.004 0.000 0.755 338 N CB 0.048 38.689 38.487 0.256 0.000 1.626 338 N HN 0.132 nan 8.380 nan 0.000 0.614 339 V N 0.050 119.941 119.914 -0.039 0.000 2.324 339 V HA -0.235 3.884 4.120 -0.001 0.000 0.250 339 V C 2.498 178.670 176.094 0.131 0.000 1.060 339 V CA 2.259 64.569 62.300 0.018 0.000 1.042 339 V CB -0.823 31.023 31.823 0.038 0.000 0.650 339 V HN 0.784 nan 8.190 nan 0.000 0.450 340 K N 0.562 121.038 120.400 0.127 0.000 2.026 340 K HA -0.196 4.124 4.320 -0.001 0.000 0.208 340 K C 2.451 179.224 176.600 0.288 0.000 1.048 340 K CA 1.893 58.256 56.287 0.126 0.000 0.929 340 K CB -0.249 32.218 32.500 -0.055 0.000 0.713 340 K HN 0.628 nan 8.250 nan 0.000 0.439 341 S N -0.082 115.862 115.700 0.408 0.000 2.383 341 S HA -0.126 4.344 4.470 -0.001 0.000 0.227 341 S C 1.935 176.785 174.600 0.415 0.000 1.026 341 S CA 0.736 59.189 58.200 0.421 0.000 0.981 341 S CB -0.613 62.772 63.200 0.310 0.000 0.818 341 S HN 0.224 nan 8.310 nan 0.000 0.472 342 F N 2.689 122.759 119.950 0.199 0.000 2.102 342 F HA 0.000 4.527 4.527 -0.001 0.000 0.298 342 F C 2.396 178.348 175.800 0.253 0.000 1.105 342 F CA 1.079 59.255 58.000 0.293 0.000 1.239 342 F CB -1.076 38.032 39.000 0.181 0.000 0.991 342 F HN 0.257 nan 8.300 nan 0.000 0.474 343 D N 0.074 120.676 120.400 0.337 0.000 2.097 343 D HA -0.177 4.462 4.640 -0.001 0.000 0.195 343 D C 2.309 178.726 176.300 0.195 0.000 0.989 343 D CA 1.359 55.482 54.000 0.206 0.000 0.827 343 D CB -0.244 40.648 40.800 0.153 0.000 0.966 343 D HN 0.262 nan 8.370 nan 0.000 0.456 344 I N 0.075 120.782 120.570 0.228 0.000 2.163 344 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 344 I C 2.302 178.553 176.117 0.224 0.000 1.085 344 I CA 1.238 62.673 61.300 0.226 0.000 1.347 344 I CB -0.166 37.992 38.000 0.264 0.000 1.044 344 I HN 0.001 nan 8.210 nan 0.000 0.408 345 K N 0.633 121.160 120.400 0.212 0.000 2.148 345 K HA -0.061 4.259 4.320 -0.001 0.000 0.204 345 K C 2.241 179.088 176.600 0.412 0.000 1.050 345 K CA 1.222 57.640 56.287 0.218 0.000 0.942 345 K CB -0.211 32.278 32.500 -0.018 0.000 0.724 345 K HN 0.306 nan 8.250 nan 0.000 0.446 346 A N 1.384 124.396 122.820 0.320 0.000 1.902 346 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 346 A C 2.064 179.660 177.584 0.019 0.000 1.181 346 A CA 1.265 53.384 52.037 0.137 0.000 0.623 346 A CB -0.305 18.693 19.000 -0.003 0.000 0.818 346 A HN 0.168 nan 8.150 nan 0.000 0.443 347 Q N -1.562 118.243 119.800 0.009 0.000 2.084 347 Q HA -0.219 4.120 4.340 -0.001 0.000 0.202 347 Q C 1.880 177.648 176.000 -0.388 0.000 0.978 347 Q CA 1.621 57.301 55.803 -0.205 0.000 0.844 347 Q CB -0.638 28.044 28.738 -0.094 0.000 0.898 347 Q HN 0.912 nan 8.270 nan 0.000 0.426 348 W N 1.680 122.882 121.300 -0.164 0.000 2.335 348 W HA -0.203 4.456 4.660 -0.001 0.000 0.311 348 W C 2.051 178.607 176.519 0.061 0.000 1.213 348 W CA 1.563 58.912 57.345 0.006 0.000 1.274 348 W CB -0.515 29.000 29.460 0.092 0.000 1.148 348 W HN 0.181 nan 8.180 nan 0.000 0.498 349 L N 1.298 122.667 121.223 0.244 0.000 2.013 349 L HA -0.297 4.043 4.340 -0.001 0.000 0.212 349 L C 2.474 179.318 176.870 -0.045 0.000 1.073 349 L CA 2.219 57.165 54.840 0.176 0.000 0.753 349 L CB -0.603 41.649 42.059 0.322 0.000 0.890 349 L HN -0.033 nan 8.230 nan 0.000 0.432 350 K N -1.261 119.051 120.400 -0.147 0.000 2.057 350 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 350 K C 1.870 178.462 176.600 -0.013 0.000 1.050 350 K CA 1.756 57.990 56.287 -0.089 0.000 0.935 350 K CB -0.400 31.984 32.500 -0.194 0.000 0.715 350 K HN 0.587 nan 8.250 nan 0.000 0.439 351 H N 0.434 119.447 119.070 -0.096 0.000 2.353 351 H HA -0.021 4.535 4.556 -0.001 0.000 0.300 351 H C 1.467 176.635 175.328 -0.268 0.000 1.090 351 H CA 0.760 56.727 56.048 -0.136 0.000 1.327 351 H CB 0.106 29.803 29.762 -0.107 0.000 1.383 351 H HN 0.191 nan 8.280 nan 0.000 0.508 352 N N 0.821 119.292 118.700 -0.382 0.000 2.383 352 N HA -0.029 4.710 4.740 -0.001 0.000 0.192 352 N C -0.204 174.846 175.510 -0.766 0.000 1.141 352 N CA 0.283 52.927 53.050 -0.677 0.000 0.851 352 N CB 0.444 38.262 38.487 -1.114 0.000 0.976 352 N HN 0.310 nan 8.380 nan 0.000 0.465 353 K N 0.067 120.240 120.400 -0.378 0.000 3.071 353 K HA -0.173 4.146 4.320 -0.001 0.000 0.265 353 K C -0.619 175.872 176.600 -0.183 0.000 1.060 353 K CA 0.393 56.566 56.287 -0.190 0.000 0.767 353 K CB -1.814 30.584 32.500 -0.169 0.000 1.241 353 K HN 0.173 nan 8.250 nan 0.000 0.486 354 F N -0.411 119.581 119.950 0.068 0.000 2.403 354 F HA 0.154 4.681 4.527 -0.001 0.000 0.320 354 F C 2.183 178.098 175.800 0.191 0.000 1.176 354 F CA 0.044 58.104 58.000 0.099 0.000 1.206 354 F CB 0.563 39.614 39.000 0.085 0.000 1.235 354 F HN 0.085 nan 8.300 nan 0.000 0.565 355 G N 0.187 109.222 108.800 0.391 0.000 2.471 355 G HA2 0.357 4.316 3.960 -0.001 0.000 0.219 355 G HA3 0.357 4.316 3.960 -0.001 0.000 0.219 355 G C 0.514 175.605 174.900 0.318 0.000 1.125 355 G CA 0.694 45.971 45.100 0.295 0.000 0.775 355 G HN 1.105 nan 8.290 nan 0.000 0.548 356 G N -1.715 107.289 108.800 0.340 0.000 2.356 356 G HA2 0.568 4.527 3.960 -0.001 0.000 0.266 356 G HA3 0.568 4.527 3.960 -0.001 0.000 0.266 356 G C -1.392 173.612 174.900 0.172 0.000 1.312 356 G CA -0.107 45.145 45.100 0.253 0.000 0.922 356 G HN 1.061 nan 8.290 nan 0.000 0.480 357 A N -0.712 122.148 122.820 0.067 0.000 2.374 357 A HA 0.962 5.281 4.320 -0.001 0.000 0.317 357 A C -0.245 177.387 177.584 0.081 0.000 1.094 357 A CA 0.223 52.298 52.037 0.063 0.000 0.765 357 A CB 1.548 20.349 19.000 -0.332 0.000 1.268 357 A HN 2.186 nan 8.150 nan 0.000 0.438 358 M N 0.571 120.302 119.600 0.220 0.000 2.591 358 M HA 0.818 5.297 4.480 -0.001 0.000 0.306 358 M C -1.570 174.946 176.300 0.361 0.000 1.190 358 M CA -0.686 54.757 55.300 0.239 0.000 0.889 358 M CB 1.687 34.448 32.600 0.268 0.000 1.728 358 M HN 0.224 nan 8.290 nan 0.000 0.458 359 V N 2.213 122.345 119.914 0.365 0.000 2.443 359 V HA 0.413 4.533 4.120 -0.001 0.000 0.293 359 V C -1.609 174.743 176.094 0.431 0.000 1.021 359 V CA -0.336 62.190 62.300 0.375 0.000 0.848 359 V CB 1.665 33.634 31.823 0.242 0.000 0.998 359 V HN 0.941 nan 8.190 nan 0.000 0.424 360 W N 6.101 127.505 121.300 0.173 0.000 2.278 360 W HA 0.775 5.435 4.660 -0.001 0.000 0.317 360 W C -0.378 176.193 176.519 0.086 0.000 1.030 360 W CA -0.399 56.952 57.345 0.010 0.000 1.334 360 W CB 1.531 30.820 29.460 -0.286 0.000 1.215 360 W HN 0.676 nan 8.180 nan 0.000 0.405 361 A N 5.632 128.340 122.820 -0.185 0.000 2.556 361 A HA 0.376 4.696 4.320 -0.001 0.000 0.294 361 A C 0.240 177.667 177.584 -0.263 0.000 1.091 361 A CA -0.691 51.058 52.037 -0.480 0.000 0.704 361 A CB 1.585 19.874 19.000 -1.185 0.000 1.300 361 A HN 0.699 nan 8.150 nan 0.000 0.406 362 I N 0.041 120.461 120.570 -0.250 0.000 2.264 362 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 362 I C 1.714 177.588 176.117 -0.406 0.000 1.111 362 I CA 2.618 63.815 61.300 -0.171 0.000 1.382 362 I CB -0.054 37.891 38.000 -0.092 0.000 1.060 362 I HN 0.906 nan 8.210 nan 0.000 0.418 363 D N 0.027 119.930 120.400 -0.829 0.000 2.371 363 D HA -0.150 4.490 4.640 -0.001 0.000 0.221 363 D C 1.721 177.843 176.300 -0.295 0.000 0.986 363 D CA 0.761 54.065 54.000 -1.160 0.000 0.899 363 D CB -0.253 39.868 40.800 -1.131 0.000 0.902 363 D HN 0.397 nan 8.370 nan 0.000 0.530 364 L N -0.627 120.528 121.223 -0.114 0.000 2.590 364 L HA 0.195 4.535 4.340 -0.001 0.000 0.227 364 L C 0.895 177.922 176.870 0.261 0.000 1.099 364 L CA -0.315 54.587 54.840 0.105 0.000 0.872 364 L CB -0.050 42.021 42.059 0.019 0.000 1.088 364 L HN -0.009 nan 8.230 nan 0.000 0.479 365 D N 0.799 121.351 120.400 0.254 0.000 2.361 365 D HA -0.075 4.565 4.640 -0.001 0.000 0.239 365 D C -0.147 176.359 176.300 0.342 0.000 1.200 365 D CA 0.031 54.222 54.000 0.318 0.000 0.915 365 D CB 0.832 41.844 40.800 0.354 0.000 1.170 365 D HN -0.113 nan 8.370 nan 0.000 0.444 366 D N 1.247 121.801 120.400 0.257 0.000 2.551 366 D HA -0.007 4.632 4.640 -0.001 0.000 0.223 366 D C 0.959 177.107 176.300 -0.253 0.000 1.144 366 D CA -0.309 53.687 54.000 -0.007 0.000 1.025 366 D CB -0.888 39.963 40.800 0.086 0.000 1.085 366 D HN 0.339 nan 8.370 nan 0.000 0.506 367 F N 0.541 120.208 119.950 -0.471 0.000 2.259 367 F HA -0.028 4.498 4.527 -0.001 0.000 0.298 367 F C 2.125 177.606 175.800 -0.533 0.000 1.088 367 F CA 1.013 58.443 58.000 -0.950 0.000 1.358 367 F CB -1.236 37.277 39.000 -0.811 0.000 1.040 367 F HN 0.181 nan 8.300 nan 0.000 0.505 368 T N -3.072 110.984 114.554 -0.830 0.000 3.023 368 T HA 0.279 4.628 4.350 -0.001 0.000 0.266 368 T C 1.928 176.459 174.700 -0.281 0.000 1.093 368 T CA 0.703 62.514 62.100 -0.481 0.000 1.129 368 T CB -0.779 67.768 68.868 -0.536 0.000 0.899 368 T HN 0.901 nan 8.240 nan 0.000 0.491 369 G N 1.185 109.837 108.800 -0.246 0.000 2.168 369 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.263 369 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.263 369 G C 0.947 175.768 174.900 -0.130 0.000 0.977 369 G CA 1.131 46.154 45.100 -0.129 0.000 0.659 369 G HN 1.073 nan 8.290 nan 0.000 0.533 370 T N -3.390 111.045 114.554 -0.198 0.000 3.107 370 T HA 0.471 4.820 4.350 -0.001 0.000 0.249 370 T C 1.694 176.137 174.700 -0.429 0.000 1.096 370 T CA 1.061 62.966 62.100 -0.325 0.000 1.012 370 T CB -0.116 68.476 68.868 -0.460 0.000 0.977 370 T HN 0.224 nan 8.240 nan 0.000 0.527 371 F N 0.168 119.992 119.950 -0.211 0.000 2.553 371 F HA 0.348 4.874 4.527 -0.001 0.000 0.282 371 F C 2.285 177.991 175.800 -0.156 0.000 1.089 371 F CA -0.343 57.550 58.000 -0.177 0.000 1.411 371 F CB 0.111 39.008 39.000 -0.172 0.000 1.125 371 F HN 0.231 nan 8.300 nan 0.000 0.610 372 c N -0.761 117.865 118.600 0.042 0.000 3.019 372 c HA 0.237 4.806 4.570 -0.001 0.000 0.295 372 c C 0.485 174.575 174.090 -0.000 0.000 1.256 372 c CA -0.369 55.955 56.329 -0.009 0.000 1.706 372 c CB -1.541 40.975 42.510 0.011 0.000 2.153 372 c HN 0.581 nan 8.230 nan 0.000 0.618 373 N N 0.980 119.671 118.700 -0.015 0.000 2.740 373 N HA -0.224 4.516 4.740 -0.001 0.000 0.248 373 N C 0.078 175.592 175.510 0.008 0.000 1.062 373 N CA 0.409 53.447 53.050 -0.020 0.000 0.704 373 N CB -1.017 37.449 38.487 -0.035 0.000 0.968 373 N HN 0.707 nan 8.380 nan 0.000 0.547 374 Q N -0.216 119.603 119.800 0.033 0.000 2.112 374 Q HA 0.323 4.662 4.340 -0.001 0.000 0.222 374 Q C 0.827 176.858 176.000 0.052 0.000 0.798 374 Q CA 0.141 55.976 55.803 0.054 0.000 1.060 374 Q CB 1.423 30.220 28.738 0.098 0.000 1.184 374 Q HN 0.513 nan 8.270 nan 0.000 0.475 375 G N 1.698 110.517 108.800 0.031 0.000 2.756 375 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.678 375 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.678 375 G C -0.969 173.950 174.900 0.033 0.000 1.349 375 G CA -1.009 44.110 45.100 0.033 0.000 0.847 375 G HN 0.109 nan 8.290 nan 0.000 0.548 376 K N -0.370 120.053 120.400 0.038 0.000 2.298 376 K HA 0.464 4.784 4.320 -0.001 0.000 0.280 376 K C 0.111 176.805 176.600 0.156 0.000 1.032 376 K CA -0.126 56.164 56.287 0.005 0.000 0.958 376 K CB 0.262 32.776 32.500 0.023 0.000 0.978 376 K HN 0.706 nan 8.250 nan 0.000 0.472 377 F N 1.274 121.299 119.950 0.126 0.000 2.891 377 F HA -0.166 4.360 4.527 -0.001 0.000 0.272 377 F C -1.431 174.413 175.800 0.074 0.000 1.004 377 F CA -0.146 57.927 58.000 0.122 0.000 0.938 377 F CB -1.304 37.768 39.000 0.119 0.000 0.939 377 F HN 0.609 nan 8.300 nan 0.000 0.833 378 P HA -0.162 nan 4.420 nan 0.000 0.216 378 P C 1.874 179.193 177.300 0.032 0.000 1.153 378 P CA 1.518 64.687 63.100 0.116 0.000 0.848 378 P CB 0.248 32.027 31.700 0.132 0.000 0.787 379 L N -0.992 120.180 121.223 -0.085 0.000 2.056 379 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 379 L C 2.792 179.695 176.870 0.056 0.000 1.078 379 L CA 1.354 56.019 54.840 -0.292 0.000 0.749 379 L CB -0.822 40.754 42.059 -0.804 0.000 0.901 379 L HN -0.143 nan 8.230 nan 0.000 0.433 380 I N -0.839 119.812 120.570 0.134 0.000 2.353 380 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 380 I C 2.565 178.731 176.117 0.082 0.000 1.119 380 I CA 0.800 62.180 61.300 0.135 0.000 1.417 380 I CB -0.259 37.787 38.000 0.077 0.000 1.078 380 I HN 0.135 nan 8.210 nan 0.000 0.421 381 S N 0.414 116.177 115.700 0.105 0.000 2.382 381 S HA -0.170 4.300 4.470 -0.001 0.000 0.228 381 S C 2.069 176.707 174.600 0.062 0.000 1.027 381 S CA 1.892 60.140 58.200 0.079 0.000 0.991 381 S CB -0.456 62.808 63.200 0.108 0.000 0.823 381 S HN 0.467 nan 8.310 nan 0.000 0.469 382 T N 3.154 117.756 114.554 0.080 0.000 2.684 382 T HA -0.049 4.300 4.350 -0.001 0.000 0.267 382 T C 1.735 176.470 174.700 0.058 0.000 1.036 382 T CA 1.156 63.307 62.100 0.086 0.000 1.148 382 T CB -0.499 68.450 68.868 0.135 0.000 0.863 382 T HN 0.280 nan 8.240 nan 0.000 0.436 383 L N 0.596 121.845 121.223 0.044 0.000 2.027 383 L HA -0.087 4.253 4.340 -0.001 0.000 0.206 383 L C 2.750 179.571 176.870 -0.082 0.000 1.074 383 L CA 1.444 56.229 54.840 -0.091 0.000 0.745 383 L CB -0.570 41.363 42.059 -0.210 0.000 0.898 383 L HN 0.228 nan 8.230 nan 0.000 0.433 384 K N 0.915 121.290 120.400 -0.040 0.000 2.044 384 K HA -0.280 4.039 4.320 -0.001 0.000 0.210 384 K C 2.254 178.846 176.600 -0.013 0.000 1.049 384 K CA 1.904 58.175 56.287 -0.027 0.000 0.927 384 K CB -0.038 32.453 32.500 -0.015 0.000 0.713 384 K HN 0.097 nan 8.250 nan 0.000 0.443 385 K N -0.073 120.327 120.400 -0.000 0.000 2.002 385 K HA -0.135 4.185 4.320 -0.001 0.000 0.209 385 K C 2.010 178.608 176.600 -0.003 0.000 1.048 385 K CA 1.370 57.662 56.287 0.008 0.000 0.930 385 K CB -0.242 32.271 32.500 0.022 0.000 0.714 385 K HN 0.252 nan 8.250 nan 0.000 0.438 386 A N 0.975 123.784 122.820 -0.018 0.000 1.933 386 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 386 A C 1.949 179.475 177.584 -0.097 0.000 1.175 386 A CA 1.255 53.267 52.037 -0.041 0.000 0.628 386 A CB -0.481 18.495 19.000 -0.039 0.000 0.814 386 A HN 0.351 nan 8.150 nan 0.000 0.444 387 L N -0.925 120.225 121.223 -0.122 0.000 2.599 387 L HA 0.172 4.512 4.340 -0.001 0.000 0.230 387 L C 1.545 178.417 176.870 0.003 0.000 1.141 387 L CA 0.397 55.131 54.840 -0.175 0.000 0.877 387 L CB -0.389 41.567 42.059 -0.173 0.000 1.009 387 L HN 0.559 nan 8.230 nan 0.000 0.447 388 G N 1.143 109.952 108.800 0.016 0.000 2.273 388 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.280 388 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.280 388 G C 0.171 175.111 174.900 0.066 0.000 1.047 388 G CA -0.137 44.995 45.100 0.053 0.000 0.869 388 G HN 0.263 nan 8.290 nan 0.000 0.502 389 L N -0.299 120.953 121.223 0.049 0.000 2.416 389 L HA 0.280 4.620 4.340 -0.001 0.000 0.272 389 L C 1.128 178.016 176.870 0.030 0.000 1.161 389 L CA -0.186 54.682 54.840 0.047 0.000 0.845 389 L CB 0.581 42.659 42.059 0.031 0.000 1.119 389 L HN 0.324 nan 8.230 nan 0.000 0.464 390 Q N 1.159 120.976 119.800 0.029 0.000 2.306 390 Q HA 0.200 4.540 4.340 -0.001 0.000 0.241 390 Q C 0.284 176.288 176.000 0.006 0.000 0.948 390 Q CA -0.329 55.485 55.803 0.017 0.000 0.886 390 Q CB 1.360 30.109 28.738 0.018 0.000 1.227 390 Q HN 0.589 nan 8.270 nan 0.000 0.457 391 S N 0.624 116.325 115.700 0.001 0.000 2.568 391 S HA 0.122 4.591 4.470 -0.001 0.000 0.232 391 S C 1.236 175.829 174.600 -0.011 0.000 0.975 391 S CA 0.181 58.376 58.200 -0.008 0.000 0.949 391 S CB 0.429 63.626 63.200 -0.006 0.000 0.829 391 S HN 0.705 nan 8.310 nan 0.000 0.479 392 A N 2.336 125.152 122.820 -0.008 0.000 1.908 392 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 392 A C 2.262 179.836 177.584 -0.017 0.000 1.181 392 A CA 2.096 54.127 52.037 -0.010 0.000 0.627 392 A CB -0.977 18.020 19.000 -0.005 0.000 0.818 392 A HN 0.634 nan 8.150 nan 0.000 0.445 393 S N -1.080 114.607 115.700 -0.022 0.000 2.469 393 S HA -0.134 4.336 4.470 -0.001 0.000 0.238 393 S C 1.357 175.933 174.600 -0.040 0.000 0.998 393 S CA 1.156 59.337 58.200 -0.032 0.000 0.957 393 S CB -1.202 61.976 63.200 -0.037 0.000 0.764 393 S HN 0.595 nan 8.310 nan 0.000 0.514 394 c N 2.155 120.733 118.600 -0.037 0.000 2.625 394 c HA 0.349 4.918 4.570 -0.001 0.000 0.285 394 c C 1.326 175.396 174.090 -0.035 0.000 1.279 394 c CA -0.802 55.502 56.329 -0.042 0.000 1.698 394 c CB -2.261 40.224 42.510 -0.041 0.000 1.821 394 c HN 0.629 nan 8.230 nan 0.000 0.600 395 T N 2.040 116.576 114.554 -0.030 0.000 2.934 395 T HA 0.334 4.683 4.350 -0.001 0.000 0.306 395 T C 0.130 174.813 174.700 -0.029 0.000 1.042 395 T CA 0.332 62.417 62.100 -0.025 0.000 1.145 395 T CB 0.153 69.008 68.868 -0.022 0.000 0.982 395 T HN 0.556 nan 8.240 nan 0.000 0.544 396 A N 7.289 130.094 122.820 -0.026 0.000 2.360 396 A HA 0.639 4.959 4.320 -0.001 0.000 0.309 396 A C -1.756 175.814 177.584 -0.023 0.000 1.311 396 A CA -1.252 50.769 52.037 -0.027 0.000 0.805 396 A CB 0.371 19.355 19.000 -0.027 0.000 1.144 396 A HN 0.825 nan 8.150 nan 0.000 0.486 397 P HA 0.455 nan 4.420 nan 0.000 0.276 397 P C 0.099 177.387 177.300 -0.019 0.000 1.261 397 P CA -0.412 62.676 63.100 -0.020 0.000 0.800 397 P CB 1.031 32.718 31.700 -0.021 0.000 1.066 398 A N 1.087 123.897 122.820 -0.017 0.000 3.051 398 A HA 0.137 4.457 4.320 -0.001 0.000 0.257 398 A C 0.181 177.754 177.584 -0.017 0.000 1.785 398 A CA -0.025 52.002 52.037 -0.016 0.000 1.420 398 A CB -1.105 17.887 19.000 -0.014 0.000 1.063 398 A HN 0.507 nan 8.150 nan 0.000 0.630 399 Q N 1.448 121.236 119.800 -0.019 0.000 2.263 399 Q HA 0.421 4.761 4.340 -0.001 0.000 0.266 399 Q C -2.363 173.623 176.000 -0.023 0.000 1.002 399 Q CA -1.573 54.218 55.803 -0.020 0.000 0.790 399 Q CB 2.171 30.896 28.738 -0.022 0.000 1.272 399 Q HN 0.557 nan 8.270 nan 0.000 0.435 400 P HA 0.000 nan 4.420 nan 0.000 0.216 400 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 400 P CB 0.000 31.687 31.700 -0.021 0.000 0.726