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 2fk0_1_M DATA FIRST_RESID 10 DATA SEQUENCE GDQICIGYHN NSTEQVDTIX XMEKNTVTHA QDILEKKHNG KLcLDGVKPL DATA SEQUENCE ILRDcSVAGW LLGNPMcDEF INPEWSYIVE KANPVNLcYP GDFNDYEELK DATA SEQUENCE HLLSRINHFE KIQIISSWSS HEALGVSSAc PYQGKSSFFR NVVWLIKKNS DATA SEQUENCE TYPTIKRSYN NTNQEDLLVL WGIHHPNDAA EQTKLYQNPT TYISVGTSTL DATA SEQUENCE NQRLVPRIAT RSKVNGQSGR MEFFWTILKP NDAINFESNG NFIAPEYAYK DATA SEQUENCE IVKKDSTIMK SELEYGNcNT KcQTPMGAIN SSMPFHNIHP LTIGEcPKYV DATA SEQUENCE KSNRLVLATG LRNSP 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 10 G C 0.000 174.900 174.900 0.000 0.000 0.946 10 G CA 0.000 45.100 45.100 0.000 0.000 0.502 11 D N 0.318 120.718 120.400 0.001 0.000 2.312 11 D HA 0.470 5.123 4.640 0.023 0.000 0.244 11 D C 0.745 177.045 176.300 0.001 0.000 1.328 11 D CA 0.327 54.327 54.000 0.001 0.000 0.965 11 D CB 0.514 41.315 40.800 0.001 0.000 1.140 11 D HN 0.428 nan 8.370 nan 0.000 0.523 12 Q N -0.798 119.003 119.800 0.001 0.000 2.511 12 Q HA 0.697 5.050 4.340 0.023 0.000 0.289 12 Q C -1.307 174.694 176.000 0.003 0.000 1.021 12 Q CA -0.813 54.991 55.803 0.002 0.000 0.785 12 Q CB 2.949 31.687 28.738 0.000 0.000 1.472 12 Q HN 0.391 nan 8.270 nan 0.000 0.411 13 I N 0.011 120.584 120.570 0.004 0.000 2.752 13 I HA 0.417 4.600 4.170 0.023 0.000 0.295 13 I C -1.733 174.388 176.117 0.007 0.000 1.219 13 I CA -0.443 60.860 61.300 0.006 0.000 1.030 13 I CB 1.818 39.823 38.000 0.008 0.000 1.259 13 I HN 0.674 nan 8.210 nan 0.000 0.423 14 C N 7.293 126.597 119.300 0.007 0.000 2.383 14 C HA 0.521 4.995 4.460 0.023 0.000 0.330 14 C C -0.293 174.707 174.990 0.017 0.000 1.168 14 C CA -0.676 58.347 59.018 0.009 0.000 1.374 14 C CB 0.225 27.964 27.740 -0.001 0.000 2.014 14 C HN 0.422 nan 8.230 nan 0.000 0.439 15 I N 3.798 124.385 120.570 0.028 0.000 2.436 15 I HA 0.527 4.711 4.170 0.023 0.000 0.289 15 I C 0.997 177.154 176.117 0.066 0.000 1.083 15 I CA 1.193 62.520 61.300 0.046 0.000 1.372 15 I CB 0.096 38.125 38.000 0.048 0.000 1.408 15 I HN 0.794 nan 8.210 nan 0.000 0.516 16 G N 5.016 113.861 108.800 0.075 0.000 2.727 16 G HA2 0.700 4.673 3.960 0.023 0.000 0.289 16 G HA3 0.700 4.673 3.960 0.023 0.000 0.289 16 G C -1.527 173.472 174.900 0.165 0.000 1.418 16 G CA -0.660 44.489 45.100 0.082 0.000 0.818 16 G HN 0.489 nan 8.290 nan 0.000 0.486 17 Y N -1.947 118.369 120.300 0.027 0.000 2.686 17 Y HA 0.821 5.385 4.550 0.023 0.000 0.330 17 Y C 0.262 176.205 175.900 0.070 0.000 1.082 17 Y CA -1.314 56.817 58.100 0.051 0.000 1.158 17 Y CB 1.004 39.489 38.460 0.042 0.000 1.333 17 Y HN 0.844 nan 8.280 nan 0.000 0.519 18 H N 0.477 119.615 119.070 0.113 0.000 2.580 18 H HA 0.631 5.201 4.556 0.022 0.000 0.324 18 H C -0.871 174.461 175.328 0.007 0.000 1.436 18 H CA -0.184 55.876 56.048 0.020 0.000 1.464 18 H CB 1.236 31.030 29.762 0.054 0.000 1.752 18 H HN 0.893 nan 8.280 nan 0.000 0.726 19 N N -0.789 117.611 118.700 -0.499 0.000 3.378 19 N HA 0.036 4.789 4.740 0.023 0.000 0.294 19 N C -0.691 174.769 175.510 -0.084 0.000 1.544 19 N CA -0.379 52.560 53.050 -0.185 0.000 0.872 19 N CB -0.149 38.415 38.487 0.129 0.000 1.670 19 N HN 0.667 nan 8.380 nan 0.000 0.551 20 N N -1.077 117.609 118.700 -0.022 0.000 2.463 20 N HA 0.046 4.799 4.740 0.023 0.000 0.181 20 N C 0.135 175.645 175.510 -0.001 0.000 1.078 20 N CA 0.167 53.209 53.050 -0.015 0.000 0.902 20 N CB -0.419 38.067 38.487 -0.001 0.000 0.970 20 N HN 0.532 nan 8.380 nan 0.000 0.451 21 S N 0.103 115.811 115.700 0.013 0.000 2.554 21 S HA 0.007 4.491 4.470 0.023 0.000 0.290 21 S C 1.025 175.629 174.600 0.006 0.000 1.309 21 S CA 0.610 58.823 58.200 0.021 0.000 1.047 21 S CB 0.188 63.406 63.200 0.031 0.000 0.828 21 S HN 0.592 nan 8.310 nan 0.000 0.509 22 T N 0.848 115.409 114.554 0.012 0.000 3.129 22 T HA 0.299 4.663 4.350 0.023 0.000 0.267 22 T C 0.085 174.791 174.700 0.009 0.000 1.018 22 T CA -0.548 61.556 62.100 0.007 0.000 0.903 22 T CB 0.038 68.909 68.868 0.006 0.000 1.067 22 T HN 0.524 nan 8.240 nan 0.000 0.549 23 E N 2.031 122.240 120.200 0.015 0.000 2.415 23 E HA 0.206 4.570 4.350 0.023 0.000 0.262 23 E C -0.330 176.277 176.600 0.011 0.000 1.038 23 E CA 0.382 56.792 56.400 0.018 0.000 0.921 23 E CB 0.701 30.420 29.700 0.032 0.000 0.950 23 E HN 0.554 nan 8.360 nan 0.000 0.438 24 Q N 0.897 120.702 119.800 0.010 0.000 2.304 24 Q HA 0.459 4.812 4.340 0.023 0.000 0.270 24 Q C -1.261 174.741 176.000 0.004 0.000 1.035 24 Q CA -0.558 55.248 55.803 0.004 0.000 0.781 24 Q CB 2.205 30.944 28.738 0.001 0.000 1.261 24 Q HN 0.223 nan 8.270 nan 0.000 0.444 25 V N 2.212 122.127 119.914 0.002 0.000 2.960 25 V HA 0.442 4.576 4.120 0.023 0.000 0.315 25 V C -0.900 175.191 176.094 -0.006 0.000 1.087 25 V CA -0.674 61.626 62.300 -0.000 0.000 0.982 25 V CB 2.419 34.244 31.823 0.004 0.000 1.039 25 V HN 0.758 nan 8.190 nan 0.000 0.437 26 D N 0.642 121.036 120.400 -0.010 0.000 2.326 26 D HA 0.713 5.367 4.640 0.023 0.000 0.248 26 D C -0.440 175.852 176.300 -0.014 0.000 1.001 26 D CA -0.024 53.967 54.000 -0.014 0.000 0.961 26 D CB 1.974 42.763 40.800 -0.019 0.000 1.183 26 D HN 0.531 nan 8.370 nan 0.000 0.502 27 T N 0.442 114.987 114.554 -0.015 0.000 2.903 27 T HA 0.381 4.745 4.350 0.023 0.000 0.299 27 T C 0.298 174.988 174.700 -0.017 0.000 1.093 27 T CA -0.611 61.480 62.100 -0.015 0.000 1.002 27 T CB 1.284 70.144 68.868 -0.013 0.000 1.127 27 T HN 0.349 nan 8.240 nan 0.000 0.488 32 E N 0.984 121.177 120.200 -0.012 0.000 2.354 32 E HA 0.414 4.778 4.350 0.023 0.000 0.283 32 E C -1.463 175.130 176.600 -0.011 0.000 0.938 32 E CA -0.388 56.006 56.400 -0.011 0.000 0.777 32 E CB 3.024 32.718 29.700 -0.010 0.000 1.222 32 E HN 0.058 nan 8.360 nan 0.000 0.423 33 K N 1.665 122.059 120.400 -0.011 0.000 2.185 33 K HA 0.443 4.776 4.320 0.023 0.000 0.240 33 K C -0.850 175.745 176.600 -0.009 0.000 0.983 33 K CA -0.915 55.365 56.287 -0.011 0.000 0.873 33 K CB 0.788 33.280 32.500 -0.012 0.000 1.118 33 K HN 0.445 nan 8.250 nan 0.000 0.441 34 N N 0.926 119.621 118.700 -0.009 0.000 3.678 34 N HA -0.150 4.603 4.740 0.023 0.000 0.301 34 N C -1.700 173.807 175.510 -0.004 0.000 1.992 34 N CA 0.919 53.965 53.050 -0.006 0.000 2.672 34 N CB -0.324 38.159 38.487 -0.006 0.000 0.578 34 N HN 0.586 nan 8.380 nan 0.000 0.737 35 T N 1.412 115.967 114.554 0.001 0.000 3.071 35 T HA 0.617 4.981 4.350 0.023 0.000 0.311 35 T C -0.398 174.301 174.700 -0.000 0.000 1.042 35 T CA -0.618 61.482 62.100 0.000 0.000 1.028 35 T CB 1.723 70.590 68.868 -0.001 0.000 1.068 35 T HN 0.215 nan 8.240 nan 0.000 0.451 36 V N 2.067 121.979 119.914 -0.004 0.000 2.960 36 V HA 0.429 4.563 4.120 0.023 0.000 0.315 36 V C 1.349 177.416 176.094 -0.045 0.000 1.087 36 V CA -0.724 61.568 62.300 -0.013 0.000 0.982 36 V CB 2.047 33.869 31.823 -0.002 0.000 1.039 36 V HN 0.955 nan 8.190 nan 0.000 0.437 37 T N 0.731 115.224 114.554 -0.103 0.000 2.737 37 T HA 0.007 4.370 4.350 0.023 0.000 0.265 37 T C 0.393 174.772 174.700 -0.535 0.000 1.038 37 T CA 1.494 63.422 62.100 -0.287 0.000 1.144 37 T CB -0.185 68.500 68.868 -0.305 0.000 0.866 37 T HN 0.730 nan 8.240 nan 0.000 0.434 38 H N -1.390 117.714 119.070 0.056 0.000 2.960 38 H HA 0.777 5.346 4.556 0.022 0.000 0.338 38 H C -0.653 174.691 175.328 0.027 0.000 1.261 38 H CA -0.975 55.095 56.048 0.036 0.000 1.136 38 H CB 1.628 31.405 29.762 0.025 0.000 1.875 38 H HN 0.290 nan 8.280 nan 0.000 0.550 39 A N 0.449 123.370 122.820 0.168 0.000 2.586 39 A HA 0.518 4.852 4.320 0.023 0.000 0.290 39 A C -1.731 175.894 177.584 0.069 0.000 1.086 39 A CA -0.796 51.295 52.037 0.091 0.000 0.665 39 A CB 2.100 21.137 19.000 0.061 0.000 1.279 39 A HN 0.536 nan 8.150 nan 0.000 0.423 40 Q N 0.684 120.515 119.800 0.051 0.000 2.323 40 Q HA 0.379 4.733 4.340 0.023 0.000 0.271 40 Q C -1.862 174.164 176.000 0.042 0.000 1.048 40 Q CA -0.801 55.027 55.803 0.043 0.000 0.792 40 Q CB 2.797 31.558 28.738 0.039 0.000 1.280 40 Q HN 0.726 nan 8.270 nan 0.000 0.441 41 D N 2.458 122.882 120.400 0.041 0.000 2.295 41 D HA 0.165 4.819 4.640 0.023 0.000 0.248 41 D C 0.171 176.508 176.300 0.062 0.000 1.154 41 D CA -0.306 53.720 54.000 0.044 0.000 0.857 41 D CB 0.899 41.722 40.800 0.038 0.000 1.117 41 D HN 0.387 nan 8.370 nan 0.000 0.468 42 I N 3.790 124.409 120.570 0.081 0.000 3.956 42 I HA 0.167 4.350 4.170 0.023 0.000 0.333 42 I C 0.096 176.326 176.117 0.189 0.000 1.302 42 I CA -0.081 61.298 61.300 0.132 0.000 1.122 42 I CB -0.585 37.509 38.000 0.157 0.000 1.013 42 I HN 0.368 nan 8.210 nan 0.000 0.405 43 L N 1.363 122.669 121.223 0.138 0.000 2.294 43 L HA 0.432 4.786 4.340 0.023 0.000 0.283 43 L C 0.117 177.064 176.870 0.127 0.000 1.015 43 L CA -0.424 54.508 54.840 0.154 0.000 0.831 43 L CB 1.093 43.196 42.059 0.073 0.000 1.217 43 L HN -0.032 nan 8.230 nan 0.000 0.420 44 E N 3.515 123.811 120.200 0.161 0.000 2.414 44 E HA 0.077 4.440 4.350 0.023 0.000 0.263 44 E C -0.060 176.636 176.600 0.160 0.000 1.000 44 E CA 0.821 57.310 56.400 0.148 0.000 0.914 44 E CB 0.774 30.571 29.700 0.162 0.000 0.948 44 E HN 0.624 nan 8.360 nan 0.000 0.444 45 K N 2.218 122.696 120.400 0.129 0.000 2.481 45 K HA 0.209 4.542 4.320 0.023 0.000 0.210 45 K C -0.164 176.523 176.600 0.146 0.000 1.161 45 K CA -0.320 56.043 56.287 0.127 0.000 1.023 45 K CB 0.744 33.292 32.500 0.080 0.000 0.971 45 K HN 0.197 nan 8.250 nan 0.000 0.577 46 K N 1.126 121.603 120.400 0.128 0.000 2.185 46 K HA 0.351 4.685 4.320 0.023 0.000 0.240 46 K C -0.786 175.902 176.600 0.146 0.000 0.983 46 K CA -0.493 55.841 56.287 0.080 0.000 0.873 46 K CB 1.629 34.144 32.500 0.025 0.000 1.118 46 K HN 0.168 nan 8.250 nan 0.000 0.441 47 H N -2.307 116.779 119.070 0.027 0.000 2.987 47 H HA 0.240 4.810 4.556 0.023 0.000 0.316 47 H C -0.530 174.798 175.328 -0.001 0.000 1.380 47 H CA -0.861 55.194 56.048 0.010 0.000 1.160 47 H CB 0.196 29.968 29.762 0.017 0.000 1.865 47 H HN 0.488 nan 8.280 nan 0.000 0.521 48 N N 0.079 118.825 118.700 0.078 0.000 2.235 48 N HA 0.212 4.965 4.740 0.023 0.000 0.209 48 N C 1.255 176.802 175.510 0.061 0.000 1.122 48 N CA 0.082 53.131 53.050 -0.002 0.000 0.845 48 N CB 0.776 39.258 38.487 -0.008 0.000 1.004 48 N HN 1.234 nan 8.380 nan 0.000 0.499 49 G N -0.453 108.521 108.800 0.289 0.000 2.166 49 G HA2 -0.347 3.627 3.960 0.023 0.000 0.260 49 G HA3 -0.347 3.627 3.960 0.023 0.000 0.260 49 G C -0.203 174.758 174.900 0.102 0.000 0.986 49 G CA 0.656 45.902 45.100 0.244 0.000 0.683 49 G HN 0.516 nan 8.290 nan 0.000 0.527 50 K N -0.676 119.762 120.400 0.064 0.000 2.426 50 K HA 0.626 4.959 4.320 0.023 0.000 0.251 50 K C 0.278 176.888 176.600 0.017 0.000 0.941 50 K CA -1.026 55.268 56.287 0.013 0.000 0.808 50 K CB 1.599 34.074 32.500 -0.042 0.000 1.265 50 K HN 0.120 nan 8.250 nan 0.000 0.432 51 L N 1.787 123.036 121.223 0.043 0.000 2.380 51 L HA 0.232 4.585 4.340 0.023 0.000 0.273 51 L C 0.237 177.185 176.870 0.130 0.000 1.138 51 L CA -0.471 54.443 54.840 0.123 0.000 0.832 51 L CB 0.500 42.667 42.059 0.179 0.000 1.124 51 L HN 0.744 nan 8.230 nan 0.000 0.454 52 c N 2.090 120.802 118.600 0.186 0.000 3.152 52 c HA 0.591 5.175 4.570 0.023 0.000 0.080 52 c C -0.178 174.087 174.090 0.291 0.000 2.407 52 c CA -0.535 55.880 56.329 0.143 0.000 1.332 52 c CB 0.876 43.409 42.510 0.038 0.000 2.274 52 c HN 0.722 nan 8.230 nan 0.000 0.474 53 L N 1.101 122.443 121.223 0.198 0.000 2.455 53 L HA 0.409 4.762 4.340 0.023 0.000 0.264 53 L C -1.486 175.429 176.870 0.074 0.000 0.968 53 L CA -0.101 54.806 54.840 0.112 0.000 0.827 53 L CB 1.597 43.724 42.059 0.112 0.000 1.317 53 L HN 0.610 nan 8.230 nan 0.000 0.407 54 D N 4.148 124.570 120.400 0.038 0.000 2.956 54 D HA -0.154 4.499 4.640 0.023 0.000 0.206 54 D C 1.099 177.418 176.300 0.031 0.000 1.269 54 D CA 1.887 55.902 54.000 0.025 0.000 0.694 54 D CB -0.366 40.442 40.800 0.013 0.000 0.910 54 D HN 1.031 nan 8.370 nan 0.000 0.389 55 G N 0.041 108.865 108.800 0.039 0.000 2.421 55 G HA2 -0.179 3.794 3.960 0.023 0.000 0.300 55 G HA3 -0.179 3.794 3.960 0.023 0.000 0.300 55 G C 0.131 175.056 174.900 0.042 0.000 0.974 55 G CA 0.360 45.484 45.100 0.041 0.000 1.062 55 G HN 0.622 nan 8.290 nan 0.000 0.514 56 V N 0.227 120.176 119.914 0.057 0.000 2.569 56 V HA 0.322 4.455 4.120 0.023 0.000 0.301 56 V C 0.562 176.685 176.094 0.049 0.000 1.044 56 V CA -1.297 61.028 62.300 0.043 0.000 0.874 56 V CB 1.857 33.699 31.823 0.031 0.000 1.002 56 V HN 0.417 nan 8.190 nan 0.000 0.424 57 K N 5.530 125.932 120.400 0.002 0.000 2.380 57 K HA 0.246 4.579 4.320 0.023 0.000 0.267 57 K C -2.363 174.145 176.600 -0.155 0.000 0.990 57 K CA -0.971 55.264 56.287 -0.087 0.000 0.946 57 K CB 0.582 32.970 32.500 -0.186 0.000 0.937 57 K HN 0.398 nan 8.250 nan 0.000 0.491 58 P HA 0.110 nan 4.420 nan 0.000 0.281 58 P C -0.998 175.934 177.300 -0.613 0.000 1.264 58 P CA -0.669 62.017 63.100 -0.691 0.000 0.824 58 P CB 0.662 31.549 31.700 -1.354 0.000 1.092 59 L N 2.575 123.314 121.223 -0.806 0.000 2.334 59 L HA 0.298 4.651 4.340 0.023 0.000 0.286 59 L C -0.221 176.117 176.870 -0.887 0.000 1.108 59 L CA -0.089 54.117 54.840 -1.058 0.000 0.875 59 L CB -1.123 39.710 42.059 -2.043 0.000 1.246 59 L HN 0.161 nan 8.230 nan 0.000 0.439 60 I N 6.385 126.549 120.570 -0.676 0.000 2.269 60 I HA 0.164 4.347 4.170 0.023 0.000 0.293 60 I C 0.085 175.913 176.117 -0.481 0.000 1.106 60 I CA -0.311 60.683 61.300 -0.510 0.000 1.248 60 I CB 0.065 37.846 38.000 -0.366 0.000 1.444 60 I HN 0.484 nan 8.210 nan 0.000 0.497 61 L N 6.127 127.042 121.223 -0.513 0.000 2.476 61 L HA 0.299 4.652 4.340 0.023 0.000 0.255 61 L C 0.926 177.654 176.870 -0.236 0.000 1.218 61 L CA -0.114 54.481 54.840 -0.409 0.000 0.819 61 L CB 0.333 42.147 42.059 -0.407 0.000 1.119 61 L HN 0.602 nan 8.230 nan 0.000 0.485 62 R N -0.307 120.103 120.500 -0.151 0.000 2.420 62 R HA 0.156 4.510 4.340 0.023 0.000 0.126 62 R C 0.489 176.756 176.300 -0.056 0.000 1.871 62 R CA -0.376 55.670 56.100 -0.091 0.000 1.558 62 R CB -0.380 29.883 30.300 -0.061 0.000 1.338 62 R HN 0.433 nan 8.270 nan 0.000 0.471 63 D N 0.199 120.581 120.400 -0.029 0.000 2.319 63 D HA 0.143 4.797 4.640 0.023 0.000 0.230 63 D C -0.494 175.808 176.300 0.004 0.000 1.094 63 D CA 0.262 54.256 54.000 -0.010 0.000 0.856 63 D CB -0.059 40.740 40.800 -0.000 0.000 0.915 63 D HN 0.133 nan 8.370 nan 0.000 0.517 64 c N 0.926 119.522 118.600 -0.007 0.000 2.382 64 c HA 0.601 5.185 4.570 0.023 0.000 0.327 64 c C 0.923 175.018 174.090 0.007 0.000 1.250 64 c CA -1.302 55.041 56.329 0.024 0.000 1.707 64 c CB 1.018 43.562 42.510 0.057 0.000 2.272 64 c HN 0.276 nan 8.230 nan 0.000 0.506 65 S N 1.871 117.599 115.700 0.047 0.000 2.608 65 S HA 0.245 4.729 4.470 0.023 0.000 0.261 65 S C 1.034 175.692 174.600 0.097 0.000 1.314 65 S CA -0.411 57.830 58.200 0.068 0.000 0.992 65 S CB 0.480 63.745 63.200 0.109 0.000 0.935 65 S HN 0.535 nan 8.310 nan 0.000 0.564 66 V N 1.654 121.638 119.914 0.116 0.000 2.392 66 V HA -0.202 3.932 4.120 0.023 0.000 0.249 66 V C 2.916 179.137 176.094 0.211 0.000 1.059 66 V CA 2.437 64.845 62.300 0.179 0.000 1.051 66 V CB -1.813 30.082 31.823 0.119 0.000 0.658 66 V HN 0.992 nan 8.190 nan 0.000 0.455 67 A N 0.269 123.157 122.820 0.114 0.000 1.855 67 A HA -0.058 4.276 4.320 0.023 0.000 0.215 67 A C 2.453 179.976 177.584 -0.103 0.000 1.191 67 A CA 1.897 53.901 52.037 -0.056 0.000 0.613 67 A CB -1.354 17.468 19.000 -0.297 0.000 0.829 67 A HN 0.508 nan 8.150 nan 0.000 0.442 68 G N -1.340 107.448 108.800 -0.019 0.000 2.491 68 G HA2 -0.328 3.645 3.960 0.023 0.000 0.218 68 G HA3 -0.328 3.645 3.960 0.023 0.000 0.218 68 G C 1.426 176.372 174.900 0.077 0.000 1.180 68 G CA 1.266 46.395 45.100 0.049 0.000 0.774 68 G HN 0.722 nan 8.290 nan 0.000 0.562 69 W N 0.943 122.205 121.300 -0.064 0.000 2.338 69 W HA 0.002 4.676 4.660 0.023 0.000 0.304 69 W C 2.212 178.697 176.519 -0.056 0.000 1.212 69 W CA 1.180 58.482 57.345 -0.071 0.000 1.264 69 W CB -0.411 28.971 29.460 -0.129 0.000 1.142 69 W HN 0.094 nan 8.180 nan 0.000 0.512 70 L N 0.154 121.221 121.223 -0.260 0.000 2.083 70 L HA -0.111 4.243 4.340 0.023 0.000 0.209 70 L C 1.549 178.253 176.870 -0.277 0.000 1.083 70 L CA 1.053 55.605 54.840 -0.479 0.000 0.752 70 L CB -0.838 41.099 42.059 -0.204 0.000 0.899 70 L HN 0.024 nan 8.230 nan 0.000 0.433 71 L N -1.915 119.136 121.223 -0.286 0.000 2.977 71 L HA 0.280 4.634 4.340 0.023 0.000 0.175 71 L C 1.085 177.853 176.870 -0.171 0.000 1.360 71 L CA 0.075 54.716 54.840 -0.332 0.000 1.392 71 L CB -0.220 41.377 42.059 -0.769 0.000 2.342 71 L HN -0.080 nan 8.230 nan 0.000 0.524 72 G N -0.369 108.410 108.800 -0.036 0.000 4.644 72 G HA2 0.070 4.043 3.960 0.023 0.000 0.307 72 G HA3 0.070 4.043 3.960 0.023 0.000 0.307 72 G C -0.191 174.776 174.900 0.112 0.000 1.331 72 G CA -0.314 44.794 45.100 0.013 0.000 1.059 72 G HN 0.395 nan 8.290 nan 0.000 0.590 73 N N 1.700 120.545 118.700 0.242 0.000 2.365 73 N HA 0.024 4.778 4.740 0.023 0.000 0.265 73 N C -1.450 174.057 175.510 -0.004 0.000 1.288 73 N CA -0.859 52.255 53.050 0.106 0.000 0.869 73 N CB 1.952 40.545 38.487 0.176 0.000 1.071 73 N HN 0.056 nan 8.380 nan 0.000 0.480 74 P HA 0.044 nan 4.420 nan 0.000 0.245 74 P C 0.776 178.155 177.300 0.131 0.000 1.206 74 P CA 0.795 63.906 63.100 0.018 0.000 0.781 74 P CB 0.212 31.940 31.700 0.047 0.000 0.994 75 M N -2.340 117.297 119.600 0.062 0.000 2.505 75 M HA 0.136 4.630 4.480 0.023 0.000 0.230 75 M C 0.509 176.846 176.300 0.061 0.000 1.153 75 M CA 0.091 55.428 55.300 0.062 0.000 0.997 75 M CB -0.424 32.194 32.600 0.030 0.000 1.606 75 M HN -0.026 nan 8.290 nan 0.000 0.481 76 c N 0.219 118.865 118.600 0.077 0.000 4.146 76 c HA 0.611 5.195 4.570 0.023 0.000 0.278 76 c C -1.000 173.151 174.090 0.101 0.000 3.879 76 c CA -0.221 56.157 56.329 0.083 0.000 1.763 76 c CB 1.748 44.318 42.510 0.099 0.000 4.540 76 c HN 0.674 nan 8.230 nan 0.000 0.520 77 D N -0.769 119.712 120.400 0.135 0.000 2.722 77 D HA 0.265 4.918 4.640 0.023 0.000 0.231 77 D C -0.867 175.580 176.300 0.245 0.000 1.218 77 D CA -0.292 53.810 54.000 0.171 0.000 0.753 77 D CB 0.360 41.277 40.800 0.195 0.000 1.471 77 D HN 0.478 nan 8.370 nan 0.000 0.455 78 E N 1.240 121.560 120.200 0.200 0.000 2.423 78 E HA 0.078 4.442 4.350 0.023 0.000 0.198 78 E C 0.224 176.957 176.600 0.223 0.000 1.038 78 E CA -0.719 55.822 56.400 0.234 0.000 1.011 78 E CB -0.500 29.246 29.700 0.077 0.000 1.118 78 E HN 0.549 nan 8.360 nan 0.000 0.451 79 F N 1.734 121.735 119.950 0.085 0.000 2.373 79 F HA -0.038 4.503 4.527 0.023 0.000 0.300 79 F C 0.640 176.473 175.800 0.056 0.000 1.080 79 F CA 0.378 58.413 58.000 0.060 0.000 1.417 79 F CB 0.127 39.151 39.000 0.041 0.000 1.070 79 F HN -0.054 nan 8.300 nan 0.000 0.546 80 I N 2.805 123.396 120.570 0.035 0.000 2.691 80 I HA -0.096 4.088 4.170 0.023 0.000 0.288 80 I C -0.562 175.566 176.117 0.018 0.000 1.143 80 I CA 0.622 61.885 61.300 -0.061 0.000 1.364 80 I CB -1.314 36.667 38.000 -0.033 0.000 1.435 80 I HN 0.140 nan 8.210 nan 0.000 0.551 81 N N 9.368 128.008 118.700 -0.099 0.000 2.479 81 N HA 0.541 5.295 4.740 0.023 0.000 0.261 81 N C -1.701 173.827 175.510 0.030 0.000 0.979 81 N CA -0.701 52.345 53.050 -0.007 0.000 0.930 81 N CB 1.345 39.780 38.487 -0.088 0.000 1.172 81 N HN 0.476 nan 8.380 nan 0.000 0.499 82 P HA 0.318 nan 4.420 nan 0.000 0.444 82 P C -1.131 176.201 177.300 0.052 0.000 1.263 82 P CA 0.144 63.317 63.100 0.121 0.000 1.798 82 P CB 1.335 33.002 31.700 -0.055 0.000 1.666 83 E N 0.446 120.696 120.200 0.083 0.000 2.393 83 E HA 0.477 4.840 4.350 0.023 0.000 0.282 83 E C -2.199 174.453 176.600 0.087 0.000 1.096 83 E CA -0.717 55.641 56.400 -0.070 0.000 0.866 83 E CB 0.968 30.631 29.700 -0.062 0.000 1.232 83 E HN 0.040 nan 8.360 nan 0.000 0.431 84 W N 1.595 122.819 121.300 -0.125 0.000 3.064 84 W HA 0.477 5.149 4.660 0.021 0.000 0.328 84 W C -0.686 175.754 176.519 -0.131 0.000 1.210 84 W CA -0.010 57.227 57.345 -0.181 0.000 1.178 84 W CB 0.092 29.376 29.460 -0.293 0.000 1.416 84 W HN 0.399 nan 8.180 nan 0.000 0.568 85 S N -0.584 115.223 115.700 0.179 0.000 2.559 85 S HA 0.427 4.910 4.470 0.023 0.000 0.226 85 S C -0.175 174.617 174.600 0.319 0.000 1.030 85 S CA 0.710 59.006 58.200 0.161 0.000 0.956 85 S CB -0.092 63.204 63.200 0.159 0.000 0.900 85 S HN 1.114 nan 8.310 nan 0.000 0.510 86 Y N -1.048 119.337 120.300 0.141 0.000 2.914 86 Y HA 0.797 5.362 4.550 0.026 0.000 0.327 86 Y C -1.743 174.108 175.900 -0.082 0.000 1.440 86 Y CA -1.823 56.305 58.100 0.047 0.000 1.086 86 Y CB 0.593 39.032 38.460 -0.035 0.000 1.544 86 Y HN -0.008 nan 8.280 nan 0.000 0.442 87 I N 1.337 121.804 120.570 -0.173 0.000 2.769 87 I HA 0.581 4.765 4.170 0.023 0.000 0.298 87 I C -1.425 174.544 176.117 -0.246 0.000 1.128 87 I CA -1.320 59.733 61.300 -0.412 0.000 1.031 87 I CB 2.627 40.394 38.000 -0.389 0.000 1.235 87 I HN 0.487 nan 8.210 nan 0.000 0.423 88 V N 4.112 123.828 119.914 -0.330 0.000 2.325 88 V HA 0.383 4.517 4.120 0.023 0.000 0.280 88 V C -0.175 175.799 176.094 -0.200 0.000 1.016 88 V CA -0.679 61.507 62.300 -0.190 0.000 0.818 88 V CB 0.982 32.719 31.823 -0.143 0.000 1.019 88 V HN 0.677 nan 8.190 nan 0.000 0.434 89 E N 3.117 123.227 120.200 -0.150 0.000 2.280 89 E HA 0.490 4.854 4.350 0.023 0.000 0.261 89 E C -0.284 176.267 176.600 -0.081 0.000 1.088 89 E CA -0.874 55.454 56.400 -0.120 0.000 0.915 89 E CB 1.413 31.053 29.700 -0.099 0.000 1.141 89 E HN 0.462 nan 8.360 nan 0.000 0.433 90 K N 0.175 120.539 120.400 -0.060 0.000 2.488 90 K HA 0.296 4.630 4.320 0.023 0.000 0.255 90 K C 0.846 177.428 176.600 -0.029 0.000 1.036 90 K CA -0.126 56.137 56.287 -0.040 0.000 0.990 90 K CB 0.277 32.760 32.500 -0.029 0.000 1.304 90 K HN 0.546 nan 8.250 nan 0.000 0.505 91 A N 1.270 124.079 122.820 -0.018 0.000 1.835 91 A HA -0.127 4.207 4.320 0.023 0.000 0.215 91 A C 0.528 178.111 177.584 -0.002 0.000 1.199 91 A CA 1.366 53.398 52.037 -0.009 0.000 0.615 91 A CB -0.362 18.636 19.000 -0.004 0.000 0.838 91 A HN 0.715 nan 8.150 nan 0.000 0.444 92 N N 1.059 119.759 118.700 0.001 0.000 2.904 92 N HA 0.302 5.056 4.740 0.023 0.000 0.257 92 N C -3.087 172.428 175.510 0.008 0.000 1.363 92 N CA -1.177 51.878 53.050 0.009 0.000 0.856 92 N CB 0.432 38.925 38.487 0.010 0.000 1.166 92 N HN 0.267 nan 8.380 nan 0.000 0.499 93 P HA 0.012 nan 4.420 nan 0.000 0.264 93 P C 1.372 178.682 177.300 0.016 0.000 1.193 93 P CA -0.258 62.845 63.100 0.006 0.000 0.763 93 P CB 1.424 33.128 31.700 0.007 0.000 0.810 94 V N 2.755 122.676 119.914 0.012 0.000 2.332 94 V HA -0.218 3.916 4.120 0.023 0.000 0.248 94 V C 0.803 176.912 176.094 0.025 0.000 1.055 94 V CA 1.776 64.085 62.300 0.015 0.000 1.038 94 V CB -1.173 30.656 31.823 0.010 0.000 0.651 94 V HN 0.626 nan 8.190 nan 0.000 0.450 95 N N -0.090 118.629 118.700 0.031 0.000 2.372 95 N HA 0.509 5.262 4.740 0.023 0.000 0.285 95 N C -1.011 174.536 175.510 0.063 0.000 1.008 95 N CA -0.491 52.587 53.050 0.046 0.000 0.880 95 N CB 1.527 40.042 38.487 0.046 0.000 1.239 95 N HN 0.135 nan 8.380 nan 0.000 0.484 96 L N 2.454 123.756 121.223 0.132 0.000 2.456 96 L HA 0.060 4.413 4.340 0.023 0.000 0.277 96 L C 1.641 178.633 176.870 0.203 0.000 1.124 96 L CA -0.679 54.325 54.840 0.272 0.000 0.880 96 L CB -0.093 42.123 42.059 0.262 0.000 1.192 96 L HN 0.902 nan 8.230 nan 0.000 0.463 97 c N 2.378 121.060 118.600 0.136 0.000 2.388 97 c HA -0.227 4.357 4.570 0.023 0.000 0.277 97 c C 1.339 175.480 174.090 0.084 0.000 1.210 97 c CA 0.049 56.384 56.329 0.010 0.000 1.743 97 c CB -0.922 41.491 42.510 -0.162 0.000 2.047 97 c HN 0.656 nan 8.230 nan 0.000 0.458 98 Y N 4.130 124.476 120.300 0.077 0.000 2.480 98 Y HA 0.377 4.940 4.550 0.022 0.000 0.341 98 Y C -2.199 173.848 175.900 0.245 0.000 1.031 98 Y CA -2.438 55.789 58.100 0.211 0.000 1.295 98 Y CB 0.214 38.903 38.460 0.381 0.000 1.162 98 Y HN 0.223 nan 8.280 nan 0.000 0.523 99 P HA 0.066 nan 4.420 nan 0.000 0.260 99 P C -0.256 177.232 177.300 0.313 0.000 1.172 99 P CA 0.768 63.936 63.100 0.114 0.000 0.760 99 P CB 0.443 32.106 31.700 -0.061 0.000 0.773 100 G N 1.536 110.474 108.800 0.230 0.000 2.559 100 G HA2 0.422 4.396 3.960 0.023 0.000 0.291 100 G HA3 0.422 4.396 3.960 0.023 0.000 0.291 100 G C -2.055 172.901 174.900 0.094 0.000 1.424 100 G CA -0.383 44.826 45.100 0.181 0.000 0.786 100 G HN 0.390 nan 8.290 nan 0.000 0.485 101 D N -0.843 119.572 120.400 0.024 0.000 2.228 101 D HA 0.608 5.262 4.640 0.023 0.000 0.247 101 D C -1.331 174.982 176.300 0.022 0.000 0.995 101 D CA -0.654 53.349 54.000 0.006 0.000 0.903 101 D CB 1.792 42.567 40.800 -0.041 0.000 1.205 101 D HN 0.154 nan 8.370 nan 0.000 0.459 102 F N 3.043 122.921 119.950 -0.121 0.000 2.366 102 F HA 0.246 4.788 4.527 0.024 0.000 0.366 102 F C 0.330 176.066 175.800 -0.107 0.000 1.096 102 F CA -1.139 56.764 58.000 -0.161 0.000 1.060 102 F CB 0.747 39.507 39.000 -0.399 0.000 1.282 102 F HN 0.201 nan 8.300 nan 0.000 0.450 103 N N 4.153 122.937 118.700 0.141 0.000 2.412 103 N HA -0.032 4.722 4.740 0.023 0.000 0.258 103 N C -0.109 175.659 175.510 0.429 0.000 1.236 103 N CA 0.994 54.111 53.050 0.111 0.000 0.882 103 N CB 0.271 38.609 38.487 -0.248 0.000 1.066 103 N HN 0.632 nan 8.380 nan 0.000 0.465 104 D N 1.711 122.313 120.400 0.336 0.000 2.751 104 D HA -0.273 4.381 4.640 0.023 0.000 0.233 104 D C 0.690 177.119 176.300 0.215 0.000 1.149 104 D CA 0.372 54.602 54.000 0.382 0.000 0.682 104 D CB -1.311 39.876 40.800 0.644 0.000 1.068 104 D HN 0.571 nan 8.370 nan 0.000 0.429 105 Y N 0.971 121.215 120.300 -0.093 0.000 2.069 105 Y HA -0.308 4.257 4.550 0.025 0.000 0.278 105 Y C 1.975 177.649 175.900 -0.376 0.000 1.175 105 Y CA 2.613 60.459 58.100 -0.424 0.000 1.134 105 Y CB -0.364 37.952 38.460 -0.239 0.000 0.965 105 Y HN 0.086 nan 8.280 nan 0.000 0.498 106 E N 0.302 120.350 120.200 -0.254 0.000 2.033 106 E HA -0.209 4.154 4.350 0.023 0.000 0.199 106 E C 2.093 178.593 176.600 -0.167 0.000 1.011 106 E CA 1.758 57.992 56.400 -0.276 0.000 0.815 106 E CB -0.460 29.151 29.700 -0.149 0.000 0.755 106 E HN 0.390 nan 8.360 nan 0.000 0.451 107 E N -0.147 120.038 120.200 -0.025 0.000 2.331 107 E HA -0.164 4.199 4.350 0.023 0.000 0.199 107 E C 1.955 178.574 176.600 0.032 0.000 1.008 107 E CA 0.517 56.968 56.400 0.086 0.000 0.843 107 E CB -0.066 29.796 29.700 0.269 0.000 0.761 107 E HN 0.210 nan 8.360 nan 0.000 0.507 108 L N 0.203 121.247 121.223 -0.300 0.000 2.253 108 L HA 0.059 4.412 4.340 0.023 0.000 0.205 108 L C 1.905 178.560 176.870 -0.358 0.000 1.078 108 L CA 1.268 55.717 54.840 -0.652 0.000 0.805 108 L CB -0.011 41.154 42.059 -1.490 0.000 0.963 108 L HN -0.197 nan 8.230 nan 0.000 0.459 109 K N -1.009 119.189 120.400 -0.338 0.000 2.103 109 K HA -0.230 4.103 4.320 0.023 0.000 0.207 109 K C 2.131 178.677 176.600 -0.090 0.000 1.048 109 K CA 1.706 57.846 56.287 -0.245 0.000 0.930 109 K CB -0.286 31.991 32.500 -0.372 0.000 0.716 109 K HN 0.396 nan 8.250 nan 0.000 0.444 110 H N 0.023 119.007 119.070 -0.142 0.000 2.387 110 H HA -0.035 4.534 4.556 0.021 0.000 0.299 110 H C 1.223 176.538 175.328 -0.023 0.000 1.090 110 H CA 1.060 57.071 56.048 -0.063 0.000 1.332 110 H CB 0.120 29.858 29.762 -0.040 0.000 1.386 110 H HN -0.034 nan 8.280 nan 0.000 0.516 111 L N -0.033 121.224 121.223 0.057 0.000 2.711 111 L HA 0.039 4.392 4.340 0.023 0.000 0.242 111 L C 0.839 177.722 176.870 0.021 0.000 1.153 111 L CA 0.758 55.627 54.840 0.048 0.000 0.898 111 L CB 0.038 42.157 42.059 0.101 0.000 1.044 111 L HN 0.323 nan 8.230 nan 0.000 0.437 112 L N -3.299 117.932 121.223 0.013 0.000 2.953 112 L HA 0.052 4.406 4.340 0.023 0.000 0.258 112 L C 2.229 179.236 176.870 0.229 0.000 1.100 112 L CA 0.742 55.658 54.840 0.127 0.000 0.971 112 L CB -0.064 42.099 42.059 0.173 0.000 1.474 112 L HN 0.233 nan 8.230 nan 0.000 0.540 113 S N 1.211 116.949 115.700 0.063 0.000 2.461 113 S HA -0.361 4.123 4.470 0.023 0.000 0.266 113 S C 1.224 175.900 174.600 0.126 0.000 1.138 113 S CA 1.763 59.986 58.200 0.038 0.000 1.146 113 S CB -0.343 62.739 63.200 -0.197 0.000 1.042 113 S HN 0.494 nan 8.310 nan 0.000 0.448 114 R N 0.154 120.629 120.500 -0.043 0.000 2.575 114 R HA 0.526 4.880 4.340 0.023 0.000 0.292 114 R C -1.841 174.245 176.300 -0.356 0.000 1.246 114 R CA -0.556 55.446 56.100 -0.164 0.000 0.973 114 R CB 0.671 30.913 30.300 -0.096 0.000 1.187 114 R HN 0.277 nan 8.270 nan 0.000 0.478 115 I N 3.555 123.667 120.570 -0.763 0.000 2.465 115 I HA 0.185 4.368 4.170 0.023 0.000 0.291 115 I C 0.448 176.255 176.117 -0.516 0.000 1.014 115 I CA -0.785 60.063 61.300 -0.754 0.000 1.093 115 I CB 1.792 39.007 38.000 -1.309 0.000 1.267 115 I HN 0.673 nan 8.210 nan 0.000 0.431 116 N N 3.855 122.410 118.700 -0.241 0.000 2.402 116 N HA 0.015 4.768 4.740 0.023 0.000 0.174 116 N C 0.007 175.506 175.510 -0.018 0.000 1.027 116 N CA 0.893 53.873 53.050 -0.115 0.000 0.891 116 N CB 0.456 38.914 38.487 -0.048 0.000 1.016 116 N HN 0.715 nan 8.380 nan 0.000 0.439 117 H N -1.599 117.426 119.070 -0.075 0.000 2.954 117 H HA 0.326 4.895 4.556 0.022 0.000 0.361 117 H C -2.001 173.381 175.328 0.090 0.000 1.122 117 H CA -0.930 55.121 56.048 0.005 0.000 1.217 117 H CB 0.891 30.662 29.762 0.015 0.000 1.776 117 H HN -0.043 nan 8.280 nan 0.000 0.533 118 F N 4.351 124.478 119.950 0.295 0.000 3.090 118 F HA 0.245 4.786 4.527 0.023 0.000 0.381 118 F C -1.292 174.697 175.800 0.316 0.000 1.231 118 F CA -0.401 57.725 58.000 0.210 0.000 1.177 118 F CB 1.078 40.125 39.000 0.078 0.000 1.598 118 F HN 0.548 nan 8.300 nan 0.000 0.589 119 E N 4.941 125.142 120.200 0.002 0.000 2.175 119 E HA 0.238 4.601 4.350 0.023 0.000 0.278 119 E C -0.804 175.717 176.600 -0.132 0.000 0.969 119 E CA -0.834 55.575 56.400 0.014 0.000 0.796 119 E CB 1.080 30.821 29.700 0.069 0.000 1.104 119 E HN 0.542 nan 8.360 nan 0.000 0.395 120 K N 5.256 125.650 120.400 -0.010 0.000 2.276 120 K HA 0.197 4.530 4.320 0.023 0.000 0.283 120 K C -0.749 175.827 176.600 -0.039 0.000 1.044 120 K CA -0.412 55.848 56.287 -0.046 0.000 0.944 120 K CB 0.573 33.105 32.500 0.052 0.000 1.012 120 K HN 0.406 nan 8.250 nan 0.000 0.472 121 I N 3.594 124.104 120.570 -0.100 0.000 2.530 121 I HA 0.107 4.291 4.170 0.023 0.000 0.297 121 I C -0.134 175.981 176.117 -0.003 0.000 1.011 121 I CA -0.500 60.791 61.300 -0.016 0.000 1.107 121 I CB 1.902 39.888 38.000 -0.024 0.000 1.285 121 I HN 0.789 nan 8.210 nan 0.000 0.436 122 Q N 5.345 125.123 119.800 -0.036 0.000 2.664 122 Q HA 0.051 4.404 4.340 0.023 0.000 0.223 122 Q C 0.916 176.759 176.000 -0.261 0.000 1.298 122 Q CA -0.144 55.453 55.803 -0.343 0.000 0.965 122 Q CB 0.295 28.884 28.738 -0.248 0.000 1.510 122 Q HN 0.604 nan 8.270 nan 0.000 0.567 123 I N 3.304 123.701 120.570 -0.289 0.000 2.053 123 I HA -0.288 3.895 4.170 0.023 0.000 0.236 123 I C 1.047 177.149 176.117 -0.025 0.000 1.038 123 I CA 1.909 63.070 61.300 -0.232 0.000 1.304 123 I CB 0.163 37.941 38.000 -0.370 0.000 1.023 123 I HN 0.598 nan 8.210 nan 0.000 0.395 124 I N -4.798 115.767 120.570 -0.008 0.000 3.264 124 I HA 0.396 4.579 4.170 0.023 0.000 0.315 124 I C 1.180 177.390 176.117 0.155 0.000 1.154 124 I CA -0.153 61.234 61.300 0.145 0.000 0.962 124 I CB 1.635 39.793 38.000 0.264 0.000 1.265 124 I HN 0.301 nan 8.210 nan 0.000 0.463 125 S N 1.580 117.350 115.700 0.116 0.000 3.535 125 S HA -0.318 4.166 4.470 0.023 0.000 0.485 125 S C 0.812 175.513 174.600 0.168 0.000 1.332 125 S CA 1.865 60.130 58.200 0.107 0.000 3.441 125 S CB -2.534 60.705 63.200 0.065 0.000 1.904 125 S HN 1.151 nan 8.310 nan 0.000 0.486 126 S N 1.284 117.092 115.700 0.180 0.000 3.919 126 S HA 0.499 4.983 4.470 0.023 0.000 0.245 126 S C -0.976 173.682 174.600 0.098 0.000 1.344 126 S CA -0.378 57.882 58.200 0.100 0.000 0.896 126 S CB -0.962 62.227 63.200 -0.018 0.000 1.557 126 S HN 0.547 nan 8.310 nan 0.000 0.468 127 W N 1.616 122.915 121.300 -0.003 0.000 2.533 127 W HA 0.377 5.050 4.660 0.022 0.000 0.291 127 W C 1.298 177.824 176.519 0.011 0.000 1.013 127 W CA -1.004 56.350 57.345 0.015 0.000 1.436 127 W CB 0.651 30.131 29.460 0.033 0.000 1.291 127 W HN 0.590 nan 8.180 nan 0.000 0.396 128 S N 0.753 116.504 115.700 0.084 0.000 2.359 128 S HA -0.191 4.293 4.470 0.023 0.000 0.223 128 S C 1.484 176.077 174.600 -0.011 0.000 1.039 128 S CA 1.984 60.193 58.200 0.015 0.000 1.042 128 S CB -0.389 62.784 63.200 -0.045 0.000 0.915 128 S HN 0.415 nan 8.310 nan 0.000 0.439 129 S N 0.169 115.827 115.700 -0.070 0.000 2.581 129 S HA 0.521 5.005 4.470 0.023 0.000 0.245 129 S C -0.269 174.025 174.600 -0.511 0.000 1.115 129 S CA -0.918 57.132 58.200 -0.250 0.000 1.093 129 S CB -0.384 62.636 63.200 -0.301 0.000 0.853 129 S HN 0.721 nan 8.310 nan 0.000 0.479 130 H N 0.460 119.509 119.070 -0.036 0.000 3.220 130 H HA 0.610 5.180 4.556 0.023 0.000 0.299 130 H C -0.936 174.346 175.328 -0.077 0.000 1.604 130 H CA -1.121 54.858 56.048 -0.116 0.000 1.260 130 H CB 0.942 30.588 29.762 -0.193 0.000 1.846 130 H HN 0.282 nan 8.280 nan 0.000 0.632 131 E N 0.263 120.507 120.200 0.072 0.000 2.220 131 E HA 0.442 4.805 4.350 0.023 0.000 0.256 131 E C -0.917 175.644 176.600 -0.065 0.000 0.881 131 E CA -0.666 55.722 56.400 -0.021 0.000 0.766 131 E CB 1.960 31.617 29.700 -0.072 0.000 1.187 131 E HN 0.633 nan 8.360 nan 0.000 0.419 132 A N 3.902 126.694 122.820 -0.045 0.000 2.476 132 A HA 0.158 4.491 4.320 0.023 0.000 0.263 132 A C 1.226 178.781 177.584 -0.049 0.000 1.342 132 A CA -0.070 51.931 52.037 -0.059 0.000 0.926 132 A CB -0.607 18.373 19.000 -0.034 0.000 1.019 132 A HN 0.888 nan 8.150 nan 0.000 0.515 133 L N -3.034 118.098 121.223 -0.153 0.000 4.914 133 L HA -0.265 4.088 4.340 0.023 0.000 0.443 133 L C 1.281 177.872 176.870 -0.465 0.000 1.095 133 L CA 0.680 55.374 54.840 -0.242 0.000 0.975 133 L CB -0.778 41.149 42.059 -0.220 0.000 1.914 133 L HN 0.545 nan 8.230 nan 0.000 0.837 134 G N 0.468 108.987 108.800 -0.468 0.000 3.506 134 G HA2 0.476 4.450 3.960 0.023 0.000 0.268 134 G HA3 0.476 4.450 3.960 0.023 0.000 0.268 134 G C -0.499 174.216 174.900 -0.309 0.000 0.959 134 G CA 0.112 44.728 45.100 -0.807 0.000 1.823 134 G HN 0.037 nan 8.290 nan 0.000 0.615 135 V N 0.149 119.875 119.914 -0.314 0.000 2.760 135 V HA 0.701 4.835 4.120 0.023 0.000 0.309 135 V C -0.335 175.866 176.094 0.180 0.000 1.077 135 V CA -0.655 61.703 62.300 0.096 0.000 0.910 135 V CB 2.155 34.008 31.823 0.050 0.000 1.008 135 V HN 0.452 nan 8.190 nan 0.000 0.424 136 S N 1.486 117.439 115.700 0.422 0.000 2.671 136 S HA 0.530 5.014 4.470 0.023 0.000 0.299 136 S C 0.861 175.606 174.600 0.242 0.000 1.116 136 S CA 0.173 58.596 58.200 0.371 0.000 0.912 136 S CB 2.099 65.648 63.200 0.581 0.000 1.130 136 S HN 0.974 nan 8.310 nan 0.000 0.501 137 S N 1.168 116.971 115.700 0.172 0.000 2.575 137 S HA 0.233 4.717 4.470 0.023 0.000 0.215 137 S C 1.494 176.147 174.600 0.089 0.000 0.966 137 S CA 0.336 58.601 58.200 0.109 0.000 0.911 137 S CB -0.038 63.206 63.200 0.074 0.000 0.780 137 S HN 0.786 nan 8.310 nan 0.000 0.514 138 A N 0.429 123.317 122.820 0.113 0.000 2.067 138 A HA 0.146 4.479 4.320 0.023 0.000 0.219 138 A C 1.103 178.709 177.584 0.036 0.000 1.158 138 A CA 0.552 52.624 52.037 0.058 0.000 0.661 138 A CB -0.710 18.306 19.000 0.027 0.000 0.801 138 A HN 0.650 nan 8.150 nan 0.000 0.452 139 c N 1.119 119.757 118.600 0.064 0.000 2.787 139 c HA 0.419 5.003 4.570 0.023 0.000 0.265 139 c C -2.816 171.302 174.090 0.047 0.000 1.190 139 c CA -1.610 54.706 56.329 -0.022 0.000 1.616 139 c CB 0.219 42.646 42.510 -0.139 0.000 1.732 139 c HN 0.331 nan 8.230 nan 0.000 0.433 140 P HA 0.072 nan 4.420 nan 0.000 0.262 140 P C -0.665 176.697 177.300 0.103 0.000 1.620 140 P CA -0.180 62.963 63.100 0.071 0.000 1.089 140 P CB 0.018 31.740 31.700 0.037 0.000 1.601 141 Y N 5.101 125.402 120.300 0.003 0.000 2.730 141 Y HA -0.070 4.494 4.550 0.023 0.000 0.354 141 Y C 1.839 177.742 175.900 0.005 0.000 1.139 141 Y CA 0.072 58.172 58.100 0.002 0.000 1.516 141 Y CB -0.248 38.220 38.460 0.013 0.000 1.204 141 Y HN 0.558 nan 8.280 nan 0.000 0.520 142 Q N 2.975 122.593 119.800 -0.303 0.000 2.500 142 Q HA -0.339 4.014 4.340 0.023 0.000 0.411 142 Q C 1.271 177.158 176.000 -0.188 0.000 1.570 142 Q CA 2.036 57.660 55.803 -0.299 0.000 0.901 142 Q CB -1.799 26.667 28.738 -0.453 0.000 1.374 142 Q HN 0.842 nan 8.270 nan 0.000 0.973 143 G N 2.237 110.908 108.800 -0.215 0.000 3.180 143 G HA2 0.205 4.179 3.960 0.023 0.000 0.252 143 G HA3 0.205 4.179 3.960 0.023 0.000 0.252 143 G C -0.233 174.646 174.900 -0.035 0.000 0.871 143 G CA 0.262 45.302 45.100 -0.100 0.000 1.979 143 G HN 0.675 nan 8.290 nan 0.000 0.624 144 K N 0.698 121.087 120.400 -0.017 0.000 5.288 144 K HA -0.233 4.101 4.320 0.023 0.000 0.571 144 K C 0.388 177.027 176.600 0.064 0.000 2.580 144 K CA 1.060 57.361 56.287 0.023 0.000 2.030 144 K CB -1.354 31.154 32.500 0.013 0.000 2.497 144 K HN 1.709 nan 8.250 nan 0.000 0.162 145 S N 0.641 116.386 115.700 0.076 0.000 4.488 145 S HA -0.106 4.377 4.470 0.023 0.000 0.231 145 S C -0.485 174.199 174.600 0.140 0.000 0.639 145 S CA 1.012 59.276 58.200 0.107 0.000 1.265 145 S CB -0.738 62.512 63.200 0.084 0.000 2.200 145 S HN 1.039 nan 8.310 nan 0.000 0.336 146 S N 3.108 118.915 115.700 0.180 0.000 2.605 146 S HA 0.487 4.970 4.470 0.023 0.000 0.279 146 S C -0.331 174.398 174.600 0.214 0.000 1.166 146 S CA -0.832 57.492 58.200 0.206 0.000 0.975 146 S CB 0.647 63.988 63.200 0.235 0.000 1.111 146 S HN 0.666 nan 8.310 nan 0.000 0.465 147 F N 2.797 122.797 119.950 0.083 0.000 2.373 147 F HA 0.446 4.987 4.527 0.023 0.000 0.285 147 F C 0.092 175.856 175.800 -0.059 0.000 1.256 147 F CA -0.542 57.492 58.000 0.056 0.000 1.297 147 F CB 0.160 39.294 39.000 0.223 0.000 1.400 147 F HN 0.551 nan 8.300 nan 0.000 0.505 148 F N 2.883 122.279 119.950 -0.923 0.000 2.541 148 F HA 0.154 4.694 4.527 0.023 0.000 0.378 148 F C 1.486 177.115 175.800 -0.284 0.000 1.068 148 F CA 0.091 57.711 58.000 -0.634 0.000 1.199 148 F CB 0.381 38.872 39.000 -0.849 0.000 1.091 148 F HN 0.325 nan 8.300 nan 0.000 0.555 149 R N 1.778 122.265 120.500 -0.021 0.000 2.096 149 R HA -0.196 4.157 4.340 0.023 0.000 0.229 149 R C 1.730 178.081 176.300 0.085 0.000 1.134 149 R CA 1.704 57.805 56.100 0.001 0.000 0.917 149 R CB -0.528 29.706 30.300 -0.110 0.000 0.832 149 R HN 0.557 nan 8.270 nan 0.000 0.430 150 N N 0.257 118.965 118.700 0.014 0.000 2.389 150 N HA -0.137 4.616 4.740 0.023 0.000 0.194 150 N C 0.123 175.731 175.510 0.164 0.000 1.008 150 N CA 0.822 53.940 53.050 0.113 0.000 0.898 150 N CB -0.089 38.360 38.487 -0.063 0.000 0.957 150 N HN 0.030 nan 8.380 nan 0.000 0.447 151 V N 0.118 120.103 119.914 0.118 0.000 2.789 151 V HA 0.362 4.496 4.120 0.023 0.000 0.311 151 V C -1.028 175.197 176.094 0.218 0.000 1.073 151 V CA -0.783 61.588 62.300 0.117 0.000 0.921 151 V CB 2.465 34.324 31.823 0.060 0.000 1.009 151 V HN -0.263 nan 8.190 nan 0.000 0.426 152 V N 5.773 125.751 119.914 0.108 0.000 2.394 152 V HA 0.365 4.498 4.120 0.023 0.000 0.282 152 V C -0.597 175.579 176.094 0.137 0.000 1.031 152 V CA -0.643 61.721 62.300 0.108 0.000 0.881 152 V CB 1.620 33.383 31.823 -0.100 0.000 0.982 152 V HN 0.891 nan 8.190 nan 0.000 0.451 153 W N 6.820 128.075 121.300 -0.075 0.000 2.388 153 W HA 0.485 5.159 4.660 0.023 0.000 0.308 153 W C -0.631 175.783 176.519 -0.176 0.000 1.263 153 W CA -1.337 55.856 57.345 -0.254 0.000 1.286 153 W CB 0.515 29.559 29.460 -0.694 0.000 1.294 153 W HN 0.410 nan 8.180 nan 0.000 0.493 154 L N 7.535 128.916 121.223 0.263 0.000 2.326 154 L HA 0.374 4.728 4.340 0.023 0.000 0.278 154 L C -0.079 176.846 176.870 0.092 0.000 1.092 154 L CA -0.625 54.283 54.840 0.114 0.000 0.810 154 L CB 0.811 42.955 42.059 0.141 0.000 1.153 154 L HN 0.218 nan 8.230 nan 0.000 0.439 155 I N 1.960 122.482 120.570 -0.080 0.000 2.892 155 I HA 0.259 4.443 4.170 0.023 0.000 0.306 155 I C -0.680 175.446 176.117 0.016 0.000 1.078 155 I CA -0.851 60.376 61.300 -0.123 0.000 1.032 155 I CB 2.021 39.805 38.000 -0.360 0.000 1.229 155 I HN 0.417 nan 8.210 nan 0.000 0.435 156 K N 2.930 123.411 120.400 0.135 0.000 2.401 156 K HA 0.206 4.540 4.320 0.023 0.000 0.278 156 K C -0.420 176.182 176.600 0.003 0.000 1.018 156 K CA -0.239 56.128 56.287 0.132 0.000 0.981 156 K CB 0.235 32.901 32.500 0.276 0.000 0.933 156 K HN 0.350 nan 8.250 nan 0.000 0.477 157 K N 3.700 124.054 120.400 -0.077 0.000 2.258 157 K HA 0.041 4.374 4.320 0.023 0.000 0.284 157 K C -0.271 176.288 176.600 -0.068 0.000 1.051 157 K CA -0.127 56.105 56.287 -0.091 0.000 0.923 157 K CB 0.254 32.668 32.500 -0.144 0.000 1.046 157 K HN 0.778 nan 8.250 nan 0.000 0.474 158 N N 1.209 119.881 118.700 -0.046 0.000 1.202 158 N HA -0.251 4.502 4.740 0.023 0.000 0.108 158 N C -0.411 175.093 175.510 -0.010 0.000 0.816 158 N CA 1.356 54.388 53.050 -0.029 0.000 0.848 158 N CB -1.036 37.432 38.487 -0.030 0.000 0.972 158 N HN 0.548 nan 8.380 nan 0.000 0.645 159 S N 1.104 116.804 115.700 0.001 0.000 2.699 159 S HA 0.264 4.748 4.470 0.023 0.000 0.251 159 S C -0.286 174.340 174.600 0.043 0.000 1.179 159 S CA -0.053 58.163 58.200 0.025 0.000 1.200 159 S CB -0.412 62.801 63.200 0.022 0.000 0.848 159 S HN 0.486 nan 8.310 nan 0.000 0.472 160 T N -0.188 114.388 114.554 0.036 0.000 2.949 160 T HA 0.354 4.717 4.350 0.023 0.000 0.300 160 T C -0.978 173.773 174.700 0.085 0.000 0.988 160 T CA -0.468 61.662 62.100 0.050 0.000 0.993 160 T CB 0.723 69.580 68.868 -0.018 0.000 0.984 160 T HN 0.260 nan 8.240 nan 0.000 0.442 161 Y N 5.492 125.862 120.300 0.116 0.000 2.931 161 Y HA 0.327 4.891 4.550 0.022 0.000 0.330 161 Y C -2.155 173.912 175.900 0.279 0.000 1.115 161 Y CA -2.203 56.063 58.100 0.278 0.000 1.283 161 Y CB 0.869 39.494 38.460 0.275 0.000 1.215 161 Y HN 0.497 nan 8.280 nan 0.000 0.534 162 P HA 0.122 nan 4.420 nan 0.000 0.286 162 P C -0.507 177.014 177.300 0.369 0.000 1.293 162 P CA -0.327 62.914 63.100 0.235 0.000 0.770 162 P CB 0.845 32.548 31.700 0.004 0.000 1.206 163 T N 0.514 115.195 114.554 0.212 0.000 2.907 163 T HA 0.403 4.767 4.350 0.023 0.000 0.298 163 T C 0.475 175.277 174.700 0.170 0.000 1.017 163 T CA -0.057 62.142 62.100 0.166 0.000 1.118 163 T CB -0.274 68.650 68.868 0.094 0.000 0.948 163 T HN 0.179 nan 8.240 nan 0.000 0.531 164 I N 1.460 122.091 120.570 0.101 0.000 2.441 164 I HA 0.557 4.741 4.170 0.023 0.000 0.295 164 I C 0.402 176.511 176.117 -0.014 0.000 0.994 164 I CA -0.880 60.460 61.300 0.066 0.000 1.144 164 I CB 1.989 40.005 38.000 0.025 0.000 1.314 164 I HN 0.540 nan 8.210 nan 0.000 0.445 165 K N 2.893 123.285 120.400 -0.012 0.000 2.603 165 K HA 0.247 4.580 4.320 0.023 0.000 0.195 165 K C 0.324 176.909 176.600 -0.024 0.000 1.213 165 K CA -0.467 55.809 56.287 -0.019 0.000 1.084 165 K CB 0.904 33.396 32.500 -0.013 0.000 0.981 165 K HN 0.481 nan 8.250 nan 0.000 0.577 166 R N 1.323 121.784 120.500 -0.065 0.000 2.811 166 R HA 0.086 4.439 4.340 0.023 0.000 0.265 166 R C 0.003 176.300 176.300 -0.006 0.000 1.026 166 R CA 0.867 56.899 56.100 -0.114 0.000 1.142 166 R CB 0.521 30.633 30.300 -0.313 0.000 1.027 166 R HN 0.217 nan 8.270 nan 0.000 0.465 167 S N 1.287 116.981 115.700 -0.010 0.000 2.752 167 S HA 0.409 4.893 4.470 0.023 0.000 0.284 167 S C -1.751 172.927 174.600 0.129 0.000 1.189 167 S CA -0.837 57.427 58.200 0.106 0.000 0.835 167 S CB 1.388 64.675 63.200 0.145 0.000 1.192 167 S HN 0.603 nan 8.310 nan 0.000 0.506 168 Y N 0.717 121.043 120.300 0.043 0.000 2.330 168 Y HA 0.504 5.067 4.550 0.023 0.000 0.324 168 Y C -1.072 174.859 175.900 0.052 0.000 1.093 168 Y CA -0.504 57.614 58.100 0.030 0.000 1.103 168 Y CB 1.570 40.048 38.460 0.031 0.000 1.183 168 Y HN 0.860 nan 8.280 nan 0.000 0.433 169 N N 3.655 122.319 118.700 -0.060 0.000 2.488 169 N HA 0.086 4.840 4.740 0.023 0.000 0.274 169 N C -0.606 174.947 175.510 0.072 0.000 1.111 169 N CA -0.165 52.887 53.050 0.004 0.000 0.974 169 N CB 0.440 38.885 38.487 -0.070 0.000 1.089 169 N HN 0.582 nan 8.380 nan 0.000 0.465 170 N N 0.721 119.542 118.700 0.201 0.000 2.458 170 N HA 0.012 4.765 4.740 0.023 0.000 0.258 170 N C -0.008 175.543 175.510 0.067 0.000 1.219 170 N CA 0.465 53.622 53.050 0.179 0.000 0.902 170 N CB 0.422 39.002 38.487 0.154 0.000 1.076 170 N HN 0.617 nan 8.380 nan 0.000 0.455 171 T N -1.358 113.224 114.554 0.047 0.000 3.186 171 T HA 0.251 4.615 4.350 0.023 0.000 0.292 171 T C 0.184 174.889 174.700 0.009 0.000 0.915 171 T CA -0.531 61.568 62.100 -0.001 0.000 0.902 171 T CB -0.484 68.352 68.868 -0.054 0.000 1.192 171 T HN 0.413 nan 8.240 nan 0.000 0.563 172 N N 1.651 120.367 118.700 0.028 0.000 2.463 172 N HA 0.165 4.919 4.740 0.023 0.000 0.270 172 N C 0.666 176.182 175.510 0.010 0.000 1.205 172 N CA -0.610 52.450 53.050 0.015 0.000 0.974 172 N CB 1.306 39.802 38.487 0.015 0.000 1.197 172 N HN 0.052 nan 8.380 nan 0.000 0.504 173 Q N 0.157 119.957 119.800 -0.000 0.000 2.291 173 Q HA -0.125 4.229 4.340 0.023 0.000 0.205 173 Q C -0.480 175.521 176.000 0.002 0.000 0.970 173 Q CA 1.532 57.335 55.803 0.001 0.000 0.876 173 Q CB 0.291 29.029 28.738 -0.001 0.000 0.935 173 Q HN 0.587 nan 8.270 nan 0.000 0.455 174 E N -0.398 119.798 120.200 -0.006 0.000 2.370 174 E HA 0.313 4.677 4.350 0.023 0.000 0.259 174 E C -1.015 175.595 176.600 0.016 0.000 0.947 174 E CA -0.842 55.556 56.400 -0.004 0.000 0.809 174 E CB 0.382 30.059 29.700 -0.039 0.000 1.300 174 E HN -0.118 nan 8.360 nan 0.000 0.419 175 D N -0.417 120.001 120.400 0.031 0.000 2.352 175 D HA 0.398 5.052 4.640 0.023 0.000 0.238 175 D C -0.713 175.629 176.300 0.070 0.000 1.286 175 D CA -0.062 53.975 54.000 0.062 0.000 0.923 175 D CB 0.336 41.182 40.800 0.077 0.000 1.146 175 D HN 0.280 nan 8.370 nan 0.000 0.471 176 L N 0.413 121.701 121.223 0.108 0.000 2.513 176 L HA 0.454 4.808 4.340 0.023 0.000 0.261 176 L C -2.016 174.960 176.870 0.176 0.000 0.945 176 L CA -0.879 54.033 54.840 0.120 0.000 0.848 176 L CB 1.647 43.776 42.059 0.116 0.000 1.334 176 L HN 0.302 nan 8.230 nan 0.000 0.407 177 L N 5.319 126.665 121.223 0.205 0.000 2.325 177 L HA 0.872 5.225 4.340 0.023 0.000 0.279 177 L C -1.205 175.840 176.870 0.290 0.000 1.054 177 L CA -0.135 54.882 54.840 0.294 0.000 0.804 177 L CB 1.750 44.019 42.059 0.350 0.000 1.200 177 L HN 0.482 nan 8.230 nan 0.000 0.436 178 V N 5.715 125.858 119.914 0.381 0.000 2.588 178 V HA 0.501 4.634 4.120 0.023 0.000 0.304 178 V C -0.331 176.069 176.094 0.510 0.000 1.042 178 V CA -0.632 61.927 62.300 0.430 0.000 0.877 178 V CB 1.633 33.778 31.823 0.536 0.000 0.996 178 V HN 0.646 nan 8.190 nan 0.000 0.425 179 L N 4.233 125.708 121.223 0.419 0.000 2.346 179 L HA 0.781 5.135 4.340 0.023 0.000 0.276 179 L C -0.844 176.291 176.870 0.441 0.000 1.006 179 L CA -0.313 54.693 54.840 0.276 0.000 0.817 179 L CB 1.962 44.111 42.059 0.148 0.000 1.272 179 L HN 0.937 nan 8.230 nan 0.000 0.421 180 W N 1.814 123.245 121.300 0.218 0.000 3.042 180 W HA 0.868 5.542 4.660 0.023 0.000 0.342 180 W C -0.745 175.842 176.519 0.114 0.000 1.240 180 W CA -1.003 56.398 57.345 0.093 0.000 1.166 180 W CB 1.145 30.682 29.460 0.129 0.000 1.469 180 W HN 0.557 nan 8.180 nan 0.000 0.579 181 G N 0.850 109.700 108.800 0.083 0.000 2.658 181 G HA2 0.759 4.733 3.960 0.023 0.000 0.292 181 G HA3 0.759 4.733 3.960 0.023 0.000 0.292 181 G C -2.221 172.596 174.900 -0.138 0.000 1.320 181 G CA -1.041 43.989 45.100 -0.117 0.000 0.933 181 G HN 0.444 nan 8.290 nan 0.000 0.476 182 I N 1.057 121.518 120.570 -0.182 0.000 2.512 182 I HA 0.282 4.466 4.170 0.023 0.000 0.287 182 I C -0.563 175.380 176.117 -0.289 0.000 1.069 182 I CA -0.861 60.347 61.300 -0.153 0.000 1.056 182 I CB 1.462 39.459 38.000 -0.006 0.000 1.229 182 I HN 0.569 nan 8.210 nan 0.000 0.429 183 H N 6.541 125.373 119.070 -0.398 0.000 2.481 183 H HA 0.397 4.967 4.556 0.023 0.000 0.339 183 H C -1.003 174.035 175.328 -0.482 0.000 1.131 183 H CA -0.103 55.743 56.048 -0.336 0.000 1.301 183 H CB 1.003 30.684 29.762 -0.135 0.000 1.476 183 H HN 0.485 nan 8.280 nan 0.000 0.529 184 H N 5.176 123.900 119.070 -0.577 0.000 2.991 184 H HA 0.221 4.790 4.556 0.023 0.000 0.304 184 H C -2.549 172.563 175.328 -0.360 0.000 1.040 184 H CA -1.710 54.158 56.048 -0.301 0.000 1.410 184 H CB 1.890 31.557 29.762 -0.159 0.000 1.529 184 H HN 0.505 nan 8.280 nan 0.000 0.509 185 P HA 0.091 nan 4.420 nan 0.000 0.279 185 P C 0.994 178.380 177.300 0.143 0.000 1.276 185 P CA -0.578 62.634 63.100 0.187 0.000 0.801 185 P CB 1.481 33.420 31.700 0.399 0.000 1.127 186 N N -0.098 118.698 118.700 0.160 0.000 2.166 186 N HA -0.112 4.641 4.740 0.023 0.000 0.186 186 N C -0.048 175.518 175.510 0.094 0.000 1.019 186 N CA 1.341 54.458 53.050 0.110 0.000 0.856 186 N CB -0.111 38.440 38.487 0.107 0.000 0.993 186 N HN 0.511 nan 8.380 nan 0.000 0.426 187 D N -3.753 116.713 120.400 0.110 0.000 2.639 187 D HA 0.223 4.877 4.640 0.023 0.000 0.271 187 D C 0.075 176.436 176.300 0.102 0.000 1.254 187 D CA -0.262 53.792 54.000 0.090 0.000 0.810 187 D CB 0.933 41.777 40.800 0.073 0.000 1.351 187 D HN -0.011 nan 8.370 nan 0.000 0.427 188 A N 0.328 123.197 122.820 0.082 0.000 1.930 188 A HA 0.130 4.464 4.320 0.023 0.000 0.217 188 A C 2.097 179.732 177.584 0.085 0.000 1.175 188 A CA 2.367 54.452 52.037 0.081 0.000 0.627 188 A CB -0.882 18.154 19.000 0.060 0.000 0.815 188 A HN 0.687 nan 8.150 nan 0.000 0.443 189 A N -0.882 121.982 122.820 0.073 0.000 1.930 189 A HA -0.115 4.218 4.320 0.023 0.000 0.217 189 A C 2.027 179.657 177.584 0.078 0.000 1.175 189 A CA 1.607 53.684 52.037 0.066 0.000 0.627 189 A CB -0.330 18.701 19.000 0.052 0.000 0.815 189 A HN 0.424 nan 8.150 nan 0.000 0.443 190 E N -0.459 119.799 120.200 0.095 0.000 2.285 190 E HA -0.144 4.220 4.350 0.023 0.000 0.194 190 E C 2.100 178.797 176.600 0.161 0.000 0.997 190 E CA 0.644 57.112 56.400 0.114 0.000 0.845 190 E CB -0.141 29.637 29.700 0.129 0.000 0.782 190 E HN 0.706 nan 8.360 nan 0.000 0.491 191 Q N 0.418 120.331 119.800 0.187 0.000 2.119 191 Q HA -0.095 4.259 4.340 0.023 0.000 0.201 191 Q C 1.512 177.660 176.000 0.247 0.000 0.972 191 Q CA 1.743 57.709 55.803 0.272 0.000 0.847 191 Q CB -0.100 28.760 28.738 0.203 0.000 0.903 191 Q HN 0.173 nan 8.270 nan 0.000 0.433 192 T N 0.996 115.638 114.554 0.147 0.000 3.023 192 T HA -0.007 4.356 4.350 0.023 0.000 0.266 192 T C 1.642 176.379 174.700 0.062 0.000 1.093 192 T CA 0.603 62.770 62.100 0.112 0.000 1.129 192 T CB 0.045 68.962 68.868 0.082 0.000 0.899 192 T HN 0.153 nan 8.240 nan 0.000 0.491 193 K N 1.119 121.546 120.400 0.045 0.000 2.147 193 K HA 0.025 4.359 4.320 0.023 0.000 0.205 193 K C 1.708 178.257 176.600 -0.085 0.000 1.049 193 K CA 1.071 57.355 56.287 -0.006 0.000 0.936 193 K CB -0.182 32.324 32.500 0.010 0.000 0.722 193 K HN 0.377 nan 8.250 nan 0.000 0.446 194 L N -1.546 119.594 121.223 -0.138 0.000 2.500 194 L HA 0.105 4.459 4.340 0.023 0.000 0.219 194 L C 0.803 177.350 176.870 -0.540 0.000 1.057 194 L CA -0.002 54.577 54.840 -0.435 0.000 0.854 194 L CB 0.087 41.769 42.059 -0.628 0.000 1.078 194 L HN -0.028 nan 8.230 nan 0.000 0.480 195 Y N -1.609 118.724 120.300 0.055 0.000 3.310 195 Y HA 0.350 4.914 4.550 0.023 0.000 0.309 195 Y C 1.023 176.969 175.900 0.077 0.000 1.629 195 Y CA -0.808 57.348 58.100 0.093 0.000 0.862 195 Y CB 0.389 38.837 38.460 -0.021 0.000 1.296 195 Y HN -0.264 nan 8.280 nan 0.000 0.737 196 Q N -0.457 119.492 119.800 0.249 0.000 1.958 196 Q HA 0.196 4.550 4.340 0.023 0.000 0.154 196 Q C -0.694 175.361 176.000 0.092 0.000 0.549 196 Q CA -0.411 55.483 55.803 0.151 0.000 0.824 196 Q CB -0.217 28.620 28.738 0.166 0.000 1.031 196 Q HN 0.455 nan 8.270 nan 0.000 0.312 197 N N 4.263 122.999 118.700 0.061 0.000 2.305 197 N HA -0.027 4.726 4.740 0.023 0.000 0.232 197 N C -1.900 173.620 175.510 0.016 0.000 1.274 197 N CA -0.285 52.785 53.050 0.033 0.000 0.870 197 N CB 0.005 38.501 38.487 0.015 0.000 1.105 197 N HN 0.143 nan 8.380 nan 0.000 0.436 198 P HA -0.075 nan 4.420 nan 0.000 0.213 198 P C -0.130 177.172 177.300 0.005 0.000 1.170 198 P CA 1.113 64.222 63.100 0.017 0.000 0.889 198 P CB -0.196 31.517 31.700 0.021 0.000 0.782 199 T N 1.305 115.865 114.554 0.011 0.000 2.930 199 T HA 0.305 4.668 4.350 0.023 0.000 0.306 199 T C 0.145 174.848 174.700 0.006 0.000 1.045 199 T CA 0.612 62.724 62.100 0.020 0.000 1.134 199 T CB -0.047 68.846 68.868 0.041 0.000 0.961 199 T HN 0.073 nan 8.240 nan 0.000 0.545 200 T N 3.046 117.614 114.554 0.023 0.000 3.032 200 T HA 0.574 4.938 4.350 0.023 0.000 0.312 200 T C -1.431 173.335 174.700 0.111 0.000 1.078 200 T CA -0.825 61.266 62.100 -0.014 0.000 1.028 200 T CB 0.966 69.745 68.868 -0.148 0.000 1.091 200 T HN 0.703 nan 8.240 nan 0.000 0.457 201 Y N 1.173 121.414 120.300 -0.099 0.000 2.604 201 Y HA 0.812 5.375 4.550 0.022 0.000 0.331 201 Y C -2.518 173.339 175.900 -0.072 0.000 1.158 201 Y CA -1.521 56.534 58.100 -0.074 0.000 1.056 201 Y CB 0.748 39.172 38.460 -0.060 0.000 1.330 201 Y HN 0.459 nan 8.280 nan 0.000 0.457 202 I N 2.251 122.700 120.570 -0.202 0.000 2.646 202 I HA 0.632 4.815 4.170 0.023 0.000 0.299 202 I C -0.556 175.464 176.117 -0.161 0.000 1.036 202 I CA -0.720 60.395 61.300 -0.309 0.000 1.074 202 I CB 2.326 40.276 38.000 -0.082 0.000 1.258 202 I HN 0.653 nan 8.210 nan 0.000 0.430 203 S N 4.113 119.673 115.700 -0.233 0.000 2.652 203 S HA 0.634 5.118 4.470 0.023 0.000 0.252 203 S C -0.902 173.501 174.600 -0.328 0.000 1.219 203 S CA -0.495 57.615 58.200 -0.149 0.000 1.151 203 S CB 0.312 63.520 63.200 0.013 0.000 1.080 203 S HN 0.310 nan 8.310 nan 0.000 0.481 204 V N 3.413 123.047 119.914 -0.466 0.000 2.644 204 V HA 0.890 5.023 4.120 0.023 0.000 0.295 204 V C 0.939 176.754 176.094 -0.465 0.000 1.053 204 V CA -0.294 61.524 62.300 -0.803 0.000 0.987 204 V CB 1.407 32.491 31.823 -1.232 0.000 1.006 204 V HN 0.936 nan 8.190 nan 0.000 0.472 205 G N 1.724 110.260 108.800 -0.441 0.000 2.734 205 G HA2 0.626 4.599 3.960 0.023 0.000 0.293 205 G HA3 0.626 4.599 3.960 0.023 0.000 0.293 205 G C -0.440 174.375 174.900 -0.141 0.000 1.422 205 G CA 0.279 45.250 45.100 -0.214 0.000 1.177 205 G HN 0.856 nan 8.290 nan 0.000 0.565 206 T N -1.251 113.258 114.554 -0.076 0.000 1.672 206 T HA 0.567 4.931 4.350 0.023 0.000 0.180 206 T C 1.588 176.283 174.700 -0.008 0.000 0.699 206 T CA 0.836 62.922 62.100 -0.022 0.000 1.153 206 T CB 0.670 69.542 68.868 0.006 0.000 3.217 206 T HN 0.829 nan 8.240 nan 0.000 0.426 207 S N -0.271 115.432 115.700 0.006 0.000 2.619 207 S HA 0.164 4.648 4.470 0.023 0.000 0.238 207 S C 1.876 176.479 174.600 0.005 0.000 1.068 207 S CA 0.331 58.535 58.200 0.005 0.000 0.926 207 S CB -0.517 62.692 63.200 0.014 0.000 0.864 207 S HN 0.617 nan 8.310 nan 0.000 0.493 208 T N 2.644 117.204 114.554 0.010 0.000 2.639 208 T HA 0.178 4.542 4.350 0.023 0.000 0.261 208 T C 0.395 175.094 174.700 -0.003 0.000 1.053 208 T CA 0.774 62.877 62.100 0.006 0.000 1.158 208 T CB -0.312 68.562 68.868 0.011 0.000 0.863 208 T HN 0.188 nan 8.240 nan 0.000 0.413 209 L N 1.880 123.098 121.223 -0.009 0.000 2.334 209 L HA 0.673 5.026 4.340 0.023 0.000 0.275 209 L C -0.819 176.024 176.870 -0.045 0.000 1.036 209 L CA -0.717 54.113 54.840 -0.016 0.000 0.807 209 L CB 1.387 43.453 42.059 0.011 0.000 1.231 209 L HN 0.213 nan 8.230 nan 0.000 0.438 210 N N 2.019 120.696 118.700 -0.038 0.000 2.812 210 N HA 0.465 5.218 4.740 0.023 0.000 0.262 210 N C -2.159 173.333 175.510 -0.031 0.000 1.241 210 N CA -0.473 52.549 53.050 -0.046 0.000 0.854 210 N CB 0.819 39.288 38.487 -0.030 0.000 1.506 210 N HN 0.524 nan 8.380 nan 0.000 0.576 211 Q N 1.066 120.840 119.800 -0.044 0.000 2.352 211 Q HA 0.453 4.806 4.340 0.023 0.000 0.270 211 Q C -1.148 174.846 176.000 -0.011 0.000 1.006 211 Q CA -0.567 55.223 55.803 -0.022 0.000 0.880 211 Q CB 1.157 29.887 28.738 -0.014 0.000 1.392 211 Q HN 0.459 nan 8.270 nan 0.000 0.401 212 R N 1.860 122.373 120.500 0.022 0.000 2.441 212 R HA 0.511 4.864 4.340 0.023 0.000 0.284 212 R C -0.206 176.127 176.300 0.055 0.000 1.070 212 R CA -0.217 55.928 56.100 0.077 0.000 1.047 212 R CB 0.505 30.832 30.300 0.045 0.000 1.016 212 R HN 0.879 nan 8.270 nan 0.000 0.477 213 L N 4.237 125.513 121.223 0.088 0.000 3.069 213 L HA 0.169 4.522 4.340 0.023 0.000 0.271 213 L C -0.005 176.901 176.870 0.059 0.000 1.201 213 L CA -0.354 54.507 54.840 0.035 0.000 1.015 213 L CB 1.095 43.133 42.059 -0.034 0.000 1.371 213 L HN 0.479 nan 8.230 nan 0.000 0.574 214 V N 1.368 121.335 119.914 0.088 0.000 3.274 214 V HA -0.148 3.985 4.120 0.023 0.000 0.250 214 V C -2.129 174.005 176.094 0.068 0.000 0.960 214 V CA -0.392 61.950 62.300 0.069 0.000 1.100 214 V CB -1.915 29.939 31.823 0.051 0.000 0.730 214 V HN 0.225 nan 8.190 nan 0.000 0.454 215 P HA 0.396 nan 4.420 nan 0.000 0.276 215 P C 0.120 177.499 177.300 0.133 0.000 1.253 215 P CA -0.359 62.756 63.100 0.025 0.000 0.766 215 P CB 0.615 32.128 31.700 -0.312 0.000 0.845 216 R N 2.848 123.536 120.500 0.312 0.000 2.539 216 R HA 0.407 4.761 4.340 0.023 0.000 0.275 216 R C -0.035 176.381 176.300 0.195 0.000 1.077 216 R CA -0.144 56.068 56.100 0.187 0.000 1.097 216 R CB -0.152 30.208 30.300 0.101 0.000 1.018 216 R HN 0.424 nan 8.270 nan 0.000 0.483 217 I N 0.707 121.340 120.570 0.105 0.000 2.382 217 I HA 0.724 4.908 4.170 0.023 0.000 0.286 217 I C -0.249 175.907 176.117 0.064 0.000 1.002 217 I CA -0.407 60.947 61.300 0.090 0.000 1.135 217 I CB 1.905 39.951 38.000 0.077 0.000 1.288 217 I HN 0.597 nan 8.210 nan 0.000 0.448 218 A N 3.270 126.124 122.820 0.058 0.000 2.610 218 A HA 0.856 5.189 4.320 0.023 0.000 0.291 218 A C -0.364 177.243 177.584 0.038 0.000 1.086 218 A CA -0.716 51.344 52.037 0.039 0.000 0.677 218 A CB 0.873 19.886 19.000 0.021 0.000 1.278 218 A HN 0.557 nan 8.150 nan 0.000 0.414 219 T N 0.724 115.297 114.554 0.031 0.000 2.868 219 T HA 0.615 4.979 4.350 0.023 0.000 0.292 219 T C 0.255 174.966 174.700 0.018 0.000 1.028 219 T CA 0.169 62.287 62.100 0.029 0.000 1.059 219 T CB 0.517 69.400 68.868 0.025 0.000 0.991 219 T HN 0.697 nan 8.240 nan 0.000 0.531 220 R N -0.175 120.335 120.500 0.016 0.000 2.962 220 R HA 0.653 5.006 4.340 0.023 0.000 0.256 220 R C -0.408 175.896 176.300 0.005 0.000 1.199 220 R CA -0.732 55.371 56.100 0.006 0.000 1.012 220 R CB 0.772 31.072 30.300 0.000 0.000 1.289 220 R HN 0.576 nan 8.270 nan 0.000 0.462 221 S N -0.117 115.582 115.700 -0.000 0.000 2.632 221 S HA 0.236 4.720 4.470 0.023 0.000 0.271 221 S C -0.176 174.420 174.600 -0.006 0.000 1.260 221 S CA -0.320 57.879 58.200 -0.001 0.000 1.010 221 S CB 0.568 63.767 63.200 -0.001 0.000 0.965 221 S HN 0.321 nan 8.310 nan 0.000 0.534 222 K N 1.522 121.919 120.400 -0.005 0.000 2.684 222 K HA 0.280 4.613 4.320 0.023 0.000 0.215 222 K C -0.744 175.846 176.600 -0.016 0.000 1.073 222 K CA -0.025 56.257 56.287 -0.009 0.000 1.197 222 K CB -0.003 32.496 32.500 -0.001 0.000 0.955 222 K HN 0.266 nan 8.250 nan 0.000 0.473 223 V N 1.755 121.659 119.914 -0.018 0.000 2.508 223 V HA 0.044 4.178 4.120 0.023 0.000 0.281 223 V C 0.931 177.006 176.094 -0.032 0.000 1.041 223 V CA -0.125 62.165 62.300 -0.017 0.000 1.016 223 V CB 0.323 32.141 31.823 -0.009 0.000 0.984 223 V HN 0.759 nan 8.190 nan 0.000 0.478 224 N N 3.030 121.715 118.700 -0.026 0.000 2.882 224 N HA -0.215 4.538 4.740 0.023 0.000 0.249 224 N C 1.057 176.539 175.510 -0.046 0.000 1.079 224 N CA 0.959 53.989 53.050 -0.034 0.000 0.800 224 N CB -0.983 37.480 38.487 -0.040 0.000 1.124 224 N HN 1.323 nan 8.380 nan 0.000 0.557 225 G N -1.292 107.488 108.800 -0.032 0.000 2.640 225 G HA2 -0.396 3.577 3.960 0.023 0.000 0.226 225 G HA3 -0.396 3.577 3.960 0.023 0.000 0.226 225 G C 0.070 174.951 174.900 -0.033 0.000 1.222 225 G CA 0.656 45.742 45.100 -0.023 0.000 0.729 225 G HN 0.441 nan 8.290 nan 0.000 0.516 226 Q N 0.621 120.371 119.800 -0.083 0.000 2.700 226 Q HA 0.429 4.782 4.340 0.023 0.000 0.232 226 Q C 1.453 177.417 176.000 -0.059 0.000 1.110 226 Q CA 1.294 57.030 55.803 -0.111 0.000 1.026 226 Q CB 0.834 29.369 28.738 -0.337 0.000 1.311 226 Q HN 1.045 nan 8.270 nan 0.000 0.583 227 S N -2.553 113.133 115.700 -0.023 0.000 2.733 227 S HA 0.248 4.732 4.470 0.023 0.000 0.270 227 S C 0.456 175.072 174.600 0.026 0.000 1.062 227 S CA -0.074 58.128 58.200 0.004 0.000 1.256 227 S CB 0.468 63.684 63.200 0.026 0.000 1.187 227 S HN 0.618 nan 8.310 nan 0.000 0.666 228 G N 1.424 110.254 108.800 0.050 0.000 2.462 228 G HA2 0.704 4.678 3.960 0.023 0.000 0.319 228 G HA3 0.704 4.678 3.960 0.023 0.000 0.319 228 G C -0.747 174.208 174.900 0.092 0.000 1.171 228 G CA -0.729 44.424 45.100 0.088 0.000 0.920 228 G HN 0.150 nan 8.290 nan 0.000 0.499 229 R N -0.562 119.990 120.500 0.088 0.000 2.854 229 R HA 0.602 4.956 4.340 0.023 0.000 0.271 229 R C -0.914 175.484 176.300 0.162 0.000 0.996 229 R CA -1.034 55.156 56.100 0.150 0.000 0.961 229 R CB 2.043 32.354 30.300 0.018 0.000 1.182 229 R HN 0.506 nan 8.270 nan 0.000 0.479 230 M N 0.464 120.165 119.600 0.169 0.000 2.644 230 M HA 0.383 4.877 4.480 0.023 0.000 0.316 230 M C -0.994 175.124 176.300 -0.303 0.000 1.200 230 M CA -0.163 55.054 55.300 -0.139 0.000 0.944 230 M CB 1.788 34.287 32.600 -0.168 0.000 1.691 230 M HN 0.506 nan 8.290 nan 0.000 0.471 231 E N 1.611 121.425 120.200 -0.644 0.000 2.311 231 E HA 0.477 4.841 4.350 0.023 0.000 0.281 231 E C -1.980 174.099 176.600 -0.869 0.000 0.905 231 E CA -0.320 55.725 56.400 -0.592 0.000 0.778 231 E CB 1.329 30.956 29.700 -0.121 0.000 1.240 231 E HN 0.532 nan 8.360 nan 0.000 0.410 232 F N 2.657 122.215 119.950 -0.653 0.000 2.579 232 F HA 0.699 5.239 4.527 0.022 0.000 0.324 232 F C -0.403 174.835 175.800 -0.937 0.000 1.058 232 F CA -0.647 56.919 58.000 -0.723 0.000 0.944 232 F CB 1.118 39.437 39.000 -1.135 0.000 1.245 232 F HN 0.291 nan 8.300 nan 0.000 0.477 233 F N 0.168 119.843 119.950 -0.457 0.000 2.662 233 F HA 0.611 5.152 4.527 0.023 0.000 0.312 233 F C -1.253 174.067 175.800 -0.800 0.000 1.113 233 F CA -1.531 56.208 58.000 -0.434 0.000 0.951 233 F CB 1.967 40.594 39.000 -0.622 0.000 1.344 233 F HN 0.572 nan 8.300 nan 0.000 0.462 234 W N -0.361 120.618 121.300 -0.535 0.000 3.146 234 W HA 0.798 5.471 4.660 0.021 0.000 0.319 234 W C -2.094 174.455 176.519 0.050 0.000 1.258 234 W CA -1.214 55.953 57.345 -0.296 0.000 1.189 234 W CB 1.102 30.601 29.460 0.065 0.000 1.412 234 W HN 0.587 nan 8.180 nan 0.000 0.567 235 T N 1.251 116.005 114.554 0.334 0.000 2.830 235 T HA 0.448 4.812 4.350 0.023 0.000 0.322 235 T C -0.449 174.462 174.700 0.352 0.000 1.501 235 T CA -0.664 61.568 62.100 0.219 0.000 1.036 235 T CB 2.146 71.139 68.868 0.209 0.000 1.379 235 T HN 0.310 nan 8.240 nan 0.000 0.493 236 I N 1.195 121.929 120.570 0.273 0.000 3.156 236 I HA 0.625 4.808 4.170 0.023 0.000 0.306 236 I C -0.538 175.699 176.117 0.199 0.000 1.048 236 I CA -0.713 60.737 61.300 0.251 0.000 1.207 236 I CB 0.467 38.599 38.000 0.221 0.000 1.456 236 I HN 0.391 nan 8.210 nan 0.000 0.616 237 L N 2.514 123.840 121.223 0.172 0.000 2.491 237 L HA 0.454 4.808 4.340 0.023 0.000 0.267 237 L C -0.575 176.365 176.870 0.116 0.000 0.971 237 L CA -1.001 53.929 54.840 0.149 0.000 0.857 237 L CB 0.858 43.023 42.059 0.178 0.000 1.226 237 L HN 0.367 nan 8.230 nan 0.000 0.408 238 K N 6.491 126.947 120.400 0.093 0.000 2.511 238 K HA 0.049 4.383 4.320 0.023 0.000 0.277 238 K C -1.709 174.931 176.600 0.067 0.000 1.025 238 K CA -0.382 55.948 56.287 0.072 0.000 1.112 238 K CB 0.625 33.160 32.500 0.057 0.000 0.859 238 K HN 0.401 nan 8.250 nan 0.000 0.485 239 P HA -0.217 nan 4.420 nan 0.000 0.219 239 P C -0.410 176.917 177.300 0.045 0.000 1.158 239 P CA 1.575 64.704 63.100 0.048 0.000 0.895 239 P CB 0.151 31.871 31.700 0.034 0.000 0.792 240 N N -0.935 117.787 118.700 0.038 0.000 2.635 240 N HA 0.150 4.903 4.740 0.023 0.000 0.307 240 N C -0.650 174.879 175.510 0.031 0.000 1.433 240 N CA -0.031 53.035 53.050 0.028 0.000 0.973 240 N CB -0.124 38.374 38.487 0.017 0.000 1.304 240 N HN 0.114 nan 8.380 nan 0.000 0.507 241 D N -0.541 119.888 120.400 0.048 0.000 2.654 241 D HA 0.804 5.458 4.640 0.023 0.000 0.255 241 D C -1.004 175.336 176.300 0.067 0.000 1.101 241 D CA -0.779 53.252 54.000 0.052 0.000 1.116 241 D CB 1.529 42.365 40.800 0.060 0.000 1.348 241 D HN 0.106 nan 8.370 nan 0.000 0.609 242 A N 0.400 123.261 122.820 0.068 0.000 2.454 242 A HA 0.732 5.066 4.320 0.023 0.000 0.302 242 A C -1.478 176.165 177.584 0.097 0.000 1.079 242 A CA -0.626 51.460 52.037 0.083 0.000 0.731 242 A CB 1.008 20.036 19.000 0.047 0.000 1.299 242 A HN 0.544 nan 8.150 nan 0.000 0.413 243 I N 1.567 122.231 120.570 0.156 0.000 2.534 243 I HA 0.444 4.628 4.170 0.023 0.000 0.288 243 I C -1.668 174.592 176.117 0.238 0.000 1.077 243 I CA -0.639 60.751 61.300 0.149 0.000 1.051 243 I CB 1.779 39.917 38.000 0.230 0.000 1.234 243 I HN 0.633 nan 8.210 nan 0.000 0.425 244 N N 7.052 125.721 118.700 -0.051 0.000 2.314 244 N HA 0.524 5.278 4.740 0.023 0.000 0.294 244 N C -1.681 173.681 175.510 -0.245 0.000 1.029 244 N CA -0.201 52.862 53.050 0.021 0.000 0.845 244 N CB 1.763 40.231 38.487 -0.032 0.000 1.321 244 N HN 0.298 nan 8.380 nan 0.000 0.481 245 F N 0.456 120.308 119.950 -0.164 0.000 2.460 245 F HA 0.271 4.812 4.527 0.023 0.000 0.341 245 F C 0.459 176.086 175.800 -0.288 0.000 1.130 245 F CA -0.927 56.916 58.000 -0.262 0.000 0.962 245 F CB 1.603 40.437 39.000 -0.277 0.000 1.171 245 F HN 0.282 nan 8.300 nan 0.000 0.436 246 E N 2.380 122.450 120.200 -0.217 0.000 2.346 246 E HA 0.336 4.700 4.350 0.023 0.000 0.239 246 E C -0.797 175.475 176.600 -0.547 0.000 0.943 246 E CA -0.244 55.980 56.400 -0.293 0.000 0.751 246 E CB 1.074 30.664 29.700 -0.183 0.000 1.241 246 E HN 0.391 nan 8.360 nan 0.000 0.423 247 S N 3.160 118.550 115.700 -0.517 0.000 2.654 247 S HA 0.394 4.877 4.470 0.023 0.000 0.283 247 S C 0.486 174.862 174.600 -0.374 0.000 1.180 247 S CA -0.299 57.592 58.200 -0.515 0.000 1.021 247 S CB 1.297 64.151 63.200 -0.577 0.000 1.018 247 S HN 0.637 nan 8.310 nan 0.000 0.532 248 N N 1.455 119.944 118.700 -0.352 0.000 2.571 248 N HA 0.344 5.098 4.740 0.023 0.000 0.195 248 N C 0.603 175.857 175.510 -0.426 0.000 1.040 248 N CA 0.443 53.346 53.050 -0.245 0.000 0.890 248 N CB 0.558 38.957 38.487 -0.148 0.000 1.233 248 N HN 0.809 nan 8.380 nan 0.000 0.435 249 G N -0.178 108.229 108.800 -0.655 0.000 4.571 249 G HA2 0.035 4.009 3.960 0.023 0.000 0.226 249 G HA3 0.035 4.009 3.960 0.023 0.000 0.226 249 G C -0.690 173.494 174.900 -1.193 0.000 1.529 249 G CA -0.477 43.789 45.100 -1.390 0.000 1.161 249 G HN 0.186 nan 8.290 nan 0.000 0.572 250 N N -0.372 117.911 118.700 -0.695 0.000 2.142 250 N HA 0.238 4.991 4.740 0.023 0.000 0.233 250 N C -0.329 175.102 175.510 -0.132 0.000 1.335 250 N CA -0.452 52.190 53.050 -0.679 0.000 0.837 250 N CB 0.687 38.876 38.487 -0.498 0.000 1.238 250 N HN 0.235 nan 8.380 nan 0.000 0.501 251 F N 1.986 121.859 119.950 -0.128 0.000 2.578 251 F HA 0.233 4.773 4.527 0.023 0.000 0.381 251 F C 0.032 175.886 175.800 0.090 0.000 1.069 251 F CA -0.068 57.936 58.000 0.006 0.000 1.231 251 F CB 0.244 39.259 39.000 0.025 0.000 1.086 251 F HN -0.056 nan 8.300 nan 0.000 0.564 252 I N 6.406 126.751 120.570 -0.375 0.000 2.312 252 I HA 0.394 4.578 4.170 0.023 0.000 0.290 252 I C 0.006 175.775 176.117 -0.579 0.000 1.008 252 I CA -0.459 60.670 61.300 -0.285 0.000 1.226 252 I CB 1.001 38.901 38.000 -0.167 0.000 1.371 252 I HN 0.685 nan 8.210 nan 0.000 0.468 253 A N 8.943 131.536 122.820 -0.379 0.000 2.310 253 A HA 0.698 5.032 4.320 0.023 0.000 0.299 253 A C -2.461 175.036 177.584 -0.145 0.000 1.147 253 A CA -1.676 50.145 52.037 -0.359 0.000 0.818 253 A CB 0.136 18.966 19.000 -0.284 0.000 1.096 253 A HN 0.416 nan 8.150 nan 0.000 0.495 254 P HA 0.076 nan 4.420 nan 0.000 0.266 254 P C -0.045 177.221 177.300 -0.056 0.000 1.215 254 P CA 0.333 63.442 63.100 0.015 0.000 0.763 254 P CB 1.231 32.969 31.700 0.063 0.000 0.806 255 E N 2.347 122.522 120.200 -0.042 0.000 2.330 255 E HA 0.045 4.409 4.350 0.023 0.000 0.200 255 E C -0.344 176.069 176.600 -0.312 0.000 0.922 255 E CA 0.507 56.831 56.400 -0.126 0.000 0.935 255 E CB 0.364 30.035 29.700 -0.049 0.000 0.917 255 E HN 0.469 nan 8.360 nan 0.000 0.491 256 Y N -0.712 119.500 120.300 -0.147 0.000 2.499 256 Y HA 0.583 5.147 4.550 0.023 0.000 0.347 256 Y C 0.072 175.757 175.900 -0.359 0.000 0.987 256 Y CA -0.690 57.257 58.100 -0.256 0.000 1.044 256 Y CB 2.112 40.385 38.460 -0.311 0.000 1.245 256 Y HN -0.080 nan 8.280 nan 0.000 0.461 257 A N 1.144 123.795 122.820 -0.282 0.000 2.443 257 A HA 0.864 5.197 4.320 0.023 0.000 0.278 257 A C -2.273 174.934 177.584 -0.628 0.000 1.252 257 A CA -0.750 51.068 52.037 -0.366 0.000 0.816 257 A CB 1.087 19.979 19.000 -0.180 0.000 1.369 257 A HN 0.678 nan 8.150 nan 0.000 0.446 258 Y N 0.897 121.148 120.300 -0.082 0.000 2.326 258 Y HA 0.357 4.921 4.550 0.023 0.000 0.329 258 Y C 0.204 175.986 175.900 -0.197 0.000 0.973 258 Y CA -0.696 57.247 58.100 -0.262 0.000 1.162 258 Y CB 1.772 39.995 38.460 -0.394 0.000 1.147 258 Y HN 0.502 nan 8.280 nan 0.000 0.456 259 K N 4.304 124.652 120.400 -0.087 0.000 2.326 259 K HA 0.539 4.873 4.320 0.023 0.000 0.275 259 K C -0.892 175.656 176.600 -0.086 0.000 1.018 259 K CA -0.075 56.170 56.287 -0.071 0.000 0.962 259 K CB 1.124 33.557 32.500 -0.110 0.000 0.953 259 K HN 0.598 nan 8.250 nan 0.000 0.475 260 I N 1.648 122.211 120.570 -0.011 0.000 2.649 260 I HA 0.056 4.240 4.170 0.023 0.000 0.289 260 I C -1.199 174.947 176.117 0.048 0.000 1.222 260 I CA -0.809 60.533 61.300 0.070 0.000 1.046 260 I CB 2.409 40.507 38.000 0.163 0.000 1.272 260 I HN 0.224 nan 8.210 nan 0.000 0.425 261 V N 5.928 125.876 119.914 0.056 0.000 2.239 261 V HA 0.316 4.450 4.120 0.023 0.000 0.267 261 V C 0.196 176.298 176.094 0.014 0.000 1.056 261 V CA -0.792 61.532 62.300 0.040 0.000 0.830 261 V CB 0.796 32.654 31.823 0.059 0.000 1.090 261 V HN 0.563 nan 8.190 nan 0.000 0.459 262 K N 3.096 123.504 120.400 0.014 0.000 2.380 262 K HA 0.270 4.603 4.320 0.023 0.000 0.267 262 K C 0.318 176.909 176.600 -0.015 0.000 0.990 262 K CA 0.546 56.824 56.287 -0.014 0.000 0.946 262 K CB 0.326 32.839 32.500 0.021 0.000 0.937 262 K HN 0.542 nan 8.250 nan 0.000 0.491 263 K N 2.024 122.402 120.400 -0.036 0.000 3.308 263 K HA 0.109 4.443 4.320 0.023 0.000 0.160 263 K C -1.279 175.302 176.600 -0.031 0.000 1.001 263 K CA -0.214 56.058 56.287 -0.025 0.000 1.001 263 K CB 0.308 32.792 32.500 -0.027 0.000 0.660 263 K HN 0.684 nan 8.250 nan 0.000 0.399 264 D N 0.107 120.485 120.400 -0.038 0.000 2.432 264 D HA 0.342 4.995 4.640 0.023 0.000 0.258 264 D C 0.582 176.810 176.300 -0.120 0.000 1.146 264 D CA 0.090 54.026 54.000 -0.107 0.000 1.015 264 D CB 1.754 42.501 40.800 -0.088 0.000 1.107 264 D HN 0.216 nan 8.370 nan 0.000 0.529 265 S N -0.957 114.617 115.700 -0.210 0.000 4.294 265 S HA 0.635 5.119 4.470 0.023 0.000 0.254 265 S C -0.404 174.083 174.600 -0.188 0.000 1.087 265 S CA -0.224 57.902 58.200 -0.125 0.000 1.452 265 S CB 1.333 64.516 63.200 -0.028 0.000 1.502 265 S HN 0.445 nan 8.310 nan 0.000 0.698 266 T N -0.394 114.106 114.554 -0.091 0.000 2.665 266 T HA 0.618 4.981 4.350 0.023 0.000 0.303 266 T C -2.151 172.541 174.700 -0.012 0.000 1.334 266 T CA -0.476 61.590 62.100 -0.058 0.000 1.011 266 T CB 0.848 69.720 68.868 0.007 0.000 1.573 266 T HN 0.668 nan 8.240 nan 0.000 0.492 267 I N 1.975 122.535 120.570 -0.017 0.000 2.330 267 I HA 0.565 4.748 4.170 0.023 0.000 0.289 267 I C -0.045 176.054 176.117 -0.030 0.000 1.001 267 I CA -0.464 60.813 61.300 -0.038 0.000 1.193 267 I CB 1.208 39.155 38.000 -0.088 0.000 1.345 267 I HN 0.527 nan 8.210 nan 0.000 0.461 268 M N 5.609 125.210 119.600 0.001 0.000 2.129 268 M HA 0.386 4.879 4.480 0.023 0.000 0.348 268 M C -0.569 175.708 176.300 -0.038 0.000 1.116 268 M CA -0.626 54.666 55.300 -0.013 0.000 1.022 268 M CB 0.864 33.481 32.600 0.028 0.000 1.599 268 M HN 0.457 nan 8.290 nan 0.000 0.449 269 K N 3.383 123.750 120.400 -0.054 0.000 2.250 269 K HA 0.244 4.578 4.320 0.023 0.000 0.285 269 K C -0.703 175.862 176.600 -0.059 0.000 1.097 269 K CA -0.062 56.194 56.287 -0.052 0.000 0.913 269 K CB 0.638 33.115 32.500 -0.039 0.000 1.179 269 K HN 0.641 nan 8.250 nan 0.000 0.462 270 S N 1.737 117.405 115.700 -0.053 0.000 2.588 270 S HA 0.284 4.768 4.470 0.023 0.000 0.275 270 S C 0.175 174.752 174.600 -0.038 0.000 1.130 270 S CA -0.628 57.540 58.200 -0.053 0.000 0.855 270 S CB 1.318 64.481 63.200 -0.061 0.000 1.116 270 S HN 0.430 nan 8.310 nan 0.000 0.472 271 E N 1.652 121.835 120.200 -0.028 0.000 2.400 271 E HA 0.225 4.589 4.350 0.023 0.000 0.195 271 E C 0.519 177.113 176.600 -0.011 0.000 1.012 271 E CA 0.190 56.579 56.400 -0.018 0.000 0.875 271 E CB -0.239 29.455 29.700 -0.010 0.000 0.859 271 E HN 0.605 nan 8.360 nan 0.000 0.498 272 L N 1.004 122.222 121.223 -0.009 0.000 2.456 272 L HA 0.116 4.470 4.340 0.023 0.000 0.246 272 L C 0.700 177.578 176.870 0.013 0.000 1.238 272 L CA -0.101 54.742 54.840 0.005 0.000 0.826 272 L CB -0.063 42.002 42.059 0.009 0.000 1.150 272 L HN -0.119 nan 8.230 nan 0.000 0.514 273 E N -0.973 119.242 120.200 0.026 0.000 2.299 273 E HA 0.275 4.639 4.350 0.023 0.000 0.265 273 E C -1.066 175.587 176.600 0.089 0.000 0.911 273 E CA -0.795 55.634 56.400 0.048 0.000 0.789 273 E CB 0.939 30.661 29.700 0.038 0.000 1.246 273 E HN 0.269 nan 8.360 nan 0.000 0.427 274 Y N 1.496 121.772 120.300 -0.039 0.000 2.757 274 Y HA 0.332 4.895 4.550 0.022 0.000 0.344 274 Y C 0.392 176.281 175.900 -0.018 0.000 1.263 274 Y CA 1.503 59.582 58.100 -0.035 0.000 1.493 274 Y CB 0.697 39.124 38.460 -0.055 0.000 1.342 274 Y HN 0.530 nan 8.280 nan 0.000 0.627 275 G N 4.484 112.877 108.800 -0.678 0.000 2.564 275 G HA2 0.127 4.100 3.960 0.023 0.000 0.282 275 G HA3 0.127 4.100 3.960 0.023 0.000 0.282 275 G C -1.297 173.180 174.900 -0.704 0.000 1.469 275 G CA -1.077 43.723 45.100 -0.501 0.000 1.185 275 G HN 0.690 nan 8.290 nan 0.000 0.585 276 N N 0.637 118.973 118.700 -0.608 0.000 1.960 276 N HA 0.064 4.817 4.740 0.023 0.000 0.295 276 N C -0.046 175.312 175.510 -0.253 0.000 1.364 276 N CA 1.243 54.075 53.050 -0.363 0.000 0.887 276 N CB -0.190 38.229 38.487 -0.113 0.000 1.226 276 N HN 0.887 nan 8.380 nan 0.000 0.492 277 c N 3.005 121.466 118.600 -0.231 0.000 2.998 277 c HA 0.546 5.129 4.570 0.023 0.000 0.351 277 c C -1.792 172.263 174.090 -0.059 0.000 1.169 277 c CA -1.168 55.082 56.329 -0.132 0.000 1.116 277 c CB 0.650 43.065 42.510 -0.159 0.000 1.392 277 c HN 0.810 nan 8.230 nan 0.000 0.511 278 N N 1.492 120.180 118.700 -0.020 0.000 2.371 278 N HA 0.803 5.557 4.740 0.023 0.000 0.291 278 N C -0.369 175.145 175.510 0.006 0.000 1.053 278 N CA 0.667 53.726 53.050 0.015 0.000 0.870 278 N CB 2.390 40.892 38.487 0.024 0.000 1.503 278 N HN 1.196 nan 8.380 nan 0.000 0.485 279 T N -0.103 114.459 114.554 0.014 0.000 2.645 279 T HA 0.519 4.882 4.350 0.023 0.000 0.273 279 T C 0.273 174.967 174.700 -0.009 0.000 0.960 279 T CA -0.402 61.694 62.100 -0.005 0.000 1.051 279 T CB 1.430 70.285 68.868 -0.021 0.000 1.366 279 T HN 0.340 nan 8.240 nan 0.000 0.536 280 K N -1.122 119.261 120.400 -0.029 0.000 2.402 280 K HA 0.483 4.817 4.320 0.023 0.000 0.204 280 K C -0.331 176.229 176.600 -0.067 0.000 1.056 280 K CA -0.182 56.083 56.287 -0.038 0.000 1.069 280 K CB 0.637 33.117 32.500 -0.034 0.000 0.888 280 K HN 0.673 nan 8.250 nan 0.000 0.546 281 c N 0.250 118.799 118.600 -0.085 0.000 3.082 281 c HA 0.648 5.231 4.570 0.023 0.000 0.324 281 c C -2.143 171.860 174.090 -0.145 0.000 1.210 281 c CA -0.421 55.831 56.329 -0.128 0.000 1.366 281 c CB 1.508 43.935 42.510 -0.140 0.000 1.756 281 c HN 0.341 nan 8.230 nan 0.000 0.485 282 Q N 2.400 122.081 119.800 -0.199 0.000 2.353 282 Q HA 0.767 5.121 4.340 0.023 0.000 0.275 282 Q C -0.990 174.859 176.000 -0.252 0.000 1.029 282 Q CA 0.004 55.674 55.803 -0.222 0.000 0.848 282 Q CB 2.343 30.885 28.738 -0.327 0.000 1.390 282 Q HN 0.855 nan 8.270 nan 0.000 0.401 283 T N 3.429 117.843 114.554 -0.234 0.000 2.907 283 T HA 0.485 4.849 4.350 0.023 0.000 0.290 283 T C -2.231 172.277 174.700 -0.320 0.000 1.066 283 T CA -1.605 60.316 62.100 -0.298 0.000 1.012 283 T CB 1.475 70.172 68.868 -0.285 0.000 1.184 283 T HN 0.460 nan 8.240 nan 0.000 0.522 284 P HA 0.066 nan 4.420 nan 0.000 0.234 284 P C 1.161 178.291 177.300 -0.283 0.000 1.167 284 P CA 0.638 63.531 63.100 -0.345 0.000 0.763 284 P CB 0.069 31.515 31.700 -0.424 0.000 0.835 285 M N -1.652 117.731 119.600 -0.361 0.000 2.299 285 M HA 0.295 4.789 4.480 0.023 0.000 0.264 285 M C 1.243 177.307 176.300 -0.393 0.000 1.095 285 M CA 1.006 56.056 55.300 -0.417 0.000 1.165 285 M CB -1.137 31.085 32.600 -0.629 0.000 1.349 285 M HN -0.052 nan 8.290 nan 0.000 0.446 286 G N -1.223 107.401 108.800 -0.293 0.000 2.320 286 G HA2 0.488 4.462 3.960 0.023 0.000 0.297 286 G HA3 0.488 4.462 3.960 0.023 0.000 0.297 286 G C -1.798 173.088 174.900 -0.023 0.000 1.344 286 G CA -0.456 44.635 45.100 -0.015 0.000 0.851 286 G HN 0.431 nan 8.290 nan 0.000 0.567 287 A N -0.632 122.210 122.820 0.037 0.000 2.371 287 A HA 0.753 5.086 4.320 0.023 0.000 0.257 287 A C 0.013 177.611 177.584 0.023 0.000 1.089 287 A CA -0.192 51.844 52.037 -0.002 0.000 0.794 287 A CB 0.213 19.212 19.000 -0.003 0.000 1.029 287 A HN 0.799 nan 8.150 nan 0.000 0.488 288 I N 1.967 122.521 120.570 -0.027 0.000 2.354 288 I HA 0.169 4.352 4.170 0.023 0.000 0.292 288 I C -0.075 176.023 176.117 -0.031 0.000 0.989 288 I CA -0.516 60.771 61.300 -0.021 0.000 1.188 288 I CB 1.563 39.518 38.000 -0.075 0.000 1.342 288 I HN 0.607 nan 8.210 nan 0.000 0.457 289 N N 5.304 123.997 118.700 -0.012 0.000 2.602 289 N HA 0.129 4.882 4.740 0.023 0.000 0.238 289 N C -0.504 174.997 175.510 -0.015 0.000 1.084 289 N CA -0.207 52.833 53.050 -0.017 0.000 0.952 289 N CB 0.538 39.018 38.487 -0.012 0.000 1.244 289 N HN 0.603 nan 8.380 nan 0.000 0.512 290 S N 1.091 116.774 115.700 -0.028 0.000 2.584 290 S HA 0.491 4.974 4.470 0.023 0.000 0.273 290 S C 0.631 175.216 174.600 -0.025 0.000 1.311 290 S CA -0.545 57.638 58.200 -0.029 0.000 1.034 290 S CB 1.621 64.789 63.200 -0.053 0.000 0.939 290 S HN 0.377 nan 8.310 nan 0.000 0.513 291 S N 0.188 115.875 115.700 -0.020 0.000 2.483 291 S HA 0.212 4.695 4.470 0.023 0.000 0.280 291 S C -0.006 174.576 174.600 -0.031 0.000 1.059 291 S CA -0.412 57.773 58.200 -0.025 0.000 1.359 291 S CB -0.006 63.186 63.200 -0.015 0.000 1.171 291 S HN 0.585 nan 8.310 nan 0.000 0.625 292 M N 3.371 122.963 119.600 -0.014 0.000 2.238 292 M HA 0.243 4.737 4.480 0.023 0.000 0.347 292 M C -1.847 174.399 176.300 -0.090 0.000 1.173 292 M CA -2.201 53.094 55.300 -0.008 0.000 1.147 292 M CB -0.372 32.263 32.600 0.059 0.000 1.547 292 M HN -0.058 nan 8.290 nan 0.000 0.455 293 P HA 0.111 nan 4.420 nan 0.000 0.249 293 P C -0.764 175.988 177.300 -0.914 0.000 1.229 293 P CA 0.694 63.443 63.100 -0.585 0.000 0.788 293 P CB 0.223 31.439 31.700 -0.807 0.000 1.072 294 F N 0.467 120.462 119.950 0.076 0.000 2.608 294 F HA 0.404 4.936 4.527 0.009 0.000 0.309 294 F C 0.683 176.573 175.800 0.151 0.000 1.103 294 F CA -1.022 57.035 58.000 0.095 0.000 0.954 294 F CB 1.354 40.363 39.000 0.016 0.000 1.267 294 F HN -0.100 nan 8.300 nan 0.000 0.444 295 H N 0.584 119.788 119.070 0.224 0.000 2.908 295 H HA 0.552 5.120 4.556 0.020 0.000 0.350 295 H C -1.212 174.203 175.328 0.145 0.000 1.217 295 H CA -1.124 55.028 56.048 0.174 0.000 1.168 295 H CB 1.963 31.827 29.762 0.171 0.000 1.891 295 H HN 0.603 nan 8.280 nan 0.000 0.566 296 N N 0.523 119.156 118.700 -0.112 0.000 2.301 296 N HA 0.030 4.784 4.740 0.023 0.000 0.247 296 N C 0.415 176.028 175.510 0.172 0.000 1.347 296 N CA -0.247 52.672 53.050 -0.217 0.000 0.844 296 N CB -0.009 38.370 38.487 -0.181 0.000 1.332 296 N HN 0.409 nan 8.380 nan 0.000 0.494 297 I N -0.088 120.706 120.570 0.374 0.000 2.394 297 I HA 0.027 4.211 4.170 0.023 0.000 0.251 297 I C 0.383 176.707 176.117 0.346 0.000 1.136 297 I CA 1.332 62.857 61.300 0.375 0.000 1.425 297 I CB -1.286 36.938 38.000 0.373 0.000 1.079 297 I HN 0.367 nan 8.210 nan 0.000 0.425 298 H N -0.127 119.053 119.070 0.183 0.000 2.987 298 H HA 0.073 4.642 4.556 0.022 0.000 0.285 298 H C -2.362 172.579 175.328 -0.645 0.000 1.176 298 H CA -0.569 55.386 56.048 -0.155 0.000 1.596 298 H CB 1.810 31.516 29.762 -0.093 0.000 2.044 298 H HN -0.268 nan 8.280 nan 0.000 0.500 299 P HA 0.011 nan 4.420 nan 0.000 0.218 299 P C 0.619 177.817 177.300 -0.170 0.000 1.152 299 P CA 0.624 63.233 63.100 -0.818 0.000 0.826 299 P CB 0.834 32.176 31.700 -0.597 0.000 0.790 300 L N 1.777 123.107 121.223 0.178 0.000 2.387 300 L HA 0.216 4.570 4.340 0.023 0.000 0.267 300 L C 0.506 177.335 176.870 -0.068 0.000 1.197 300 L CA -0.172 54.698 54.840 0.050 0.000 1.070 300 L CB -0.571 41.545 42.059 0.096 0.000 1.349 300 L HN 0.046 nan 8.230 nan 0.000 0.422 301 T N -0.763 113.743 114.554 -0.081 0.000 2.912 301 T HA 0.756 5.119 4.350 0.023 0.000 0.288 301 T C -0.350 174.255 174.700 -0.158 0.000 1.030 301 T CA -0.697 61.320 62.100 -0.138 0.000 1.020 301 T CB 2.553 71.355 68.868 -0.109 0.000 1.056 301 T HN 0.138 nan 8.240 nan 0.000 0.480 302 I N 1.364 121.793 120.570 -0.234 0.000 2.474 302 I HA 0.688 4.871 4.170 0.023 0.000 0.294 302 I C 0.835 176.830 176.117 -0.204 0.000 1.005 302 I CA 0.140 61.298 61.300 -0.237 0.000 1.113 302 I CB 1.571 39.348 38.000 -0.372 0.000 1.289 302 I HN 1.272 nan 8.210 nan 0.000 0.436 303 G N 4.805 113.525 108.800 -0.134 0.000 2.342 303 G HA2 -0.079 3.894 3.960 0.023 0.000 0.220 303 G HA3 -0.079 3.894 3.960 0.023 0.000 0.220 303 G C -1.154 173.700 174.900 -0.076 0.000 1.243 303 G CA -0.867 44.171 45.100 -0.102 0.000 1.083 303 G HN 0.564 nan 8.290 nan 0.000 0.500 304 E N -0.111 120.047 120.200 -0.069 0.000 2.055 304 E HA 0.533 4.897 4.350 0.023 0.000 0.274 304 E C -0.617 175.941 176.600 -0.070 0.000 0.949 304 E CA -0.459 55.908 56.400 -0.056 0.000 0.775 304 E CB 1.146 30.819 29.700 -0.045 0.000 1.097 304 E HN 0.624 nan 8.360 nan 0.000 0.404 305 c N 3.825 122.387 118.600 -0.064 0.000 2.634 305 c HA 0.482 5.066 4.570 0.023 0.000 0.313 305 c C -2.182 171.887 174.090 -0.035 0.000 1.198 305 c CA -1.896 54.379 56.329 -0.090 0.000 1.605 305 c CB 1.102 43.533 42.510 -0.131 0.000 2.196 305 c HN 0.641 nan 8.230 nan 0.000 0.486 306 P HA -0.000 nan 4.420 nan 0.000 0.261 306 P C -0.457 176.965 177.300 0.203 0.000 1.173 306 P CA 0.321 63.439 63.100 0.030 0.000 0.760 306 P CB 0.355 32.116 31.700 0.102 0.000 0.783 307 K N 2.478 122.932 120.400 0.090 0.000 2.569 307 K HA -0.101 4.232 4.320 0.023 0.000 0.280 307 K C 0.086 176.916 176.600 0.383 0.000 0.984 307 K CA 0.544 56.974 56.287 0.238 0.000 1.064 307 K CB -0.406 32.240 32.500 0.243 0.000 0.866 307 K HN 0.498 nan 8.250 nan 0.000 0.492 308 Y N 2.123 122.526 120.300 0.172 0.000 2.308 308 Y HA 0.384 4.941 4.550 0.012 0.000 0.329 308 Y C -0.345 175.524 175.900 -0.053 0.000 1.111 308 Y CA -0.490 57.567 58.100 -0.072 0.000 1.179 308 Y CB 1.032 39.449 38.460 -0.071 0.000 1.201 308 Y HN 0.260 nan 8.280 nan 0.000 0.483 309 V N 6.148 125.486 119.914 -0.960 0.000 3.078 309 V HA 0.349 4.483 4.120 0.023 0.000 0.311 309 V C -1.075 174.601 176.094 -0.696 0.000 1.138 309 V CA -1.382 60.552 62.300 -0.609 0.000 1.007 309 V CB 2.525 34.151 31.823 -0.329 0.000 1.045 309 V HN 0.676 nan 8.190 nan 0.000 0.432 310 K N 2.995 123.150 120.400 -0.408 0.000 2.290 310 K HA 0.608 4.941 4.320 0.023 0.000 0.250 310 K C -0.643 175.831 176.600 -0.210 0.000 1.092 310 K CA 0.050 56.165 56.287 -0.287 0.000 1.006 310 K CB 0.793 33.182 32.500 -0.186 0.000 1.549 310 K HN 0.898 nan 8.250 nan 0.000 0.436 311 S N 0.749 116.332 115.700 -0.194 0.000 2.654 311 S HA 0.231 4.715 4.470 0.023 0.000 0.267 311 S C -0.360 174.181 174.600 -0.099 0.000 1.151 311 S CA -1.048 57.073 58.200 -0.133 0.000 0.873 311 S CB 0.607 63.724 63.200 -0.139 0.000 1.181 311 S HN 0.587 nan 8.310 nan 0.000 0.489 312 N N -0.320 118.339 118.700 -0.068 0.000 2.081 312 N HA 0.208 4.962 4.740 0.023 0.000 0.230 312 N C -0.923 174.571 175.510 -0.027 0.000 1.351 312 N CA -0.444 52.584 53.050 -0.038 0.000 0.840 312 N CB 0.953 39.424 38.487 -0.027 0.000 1.189 312 N HN 0.297 nan 8.380 nan 0.000 0.503 313 R N 1.223 121.698 120.500 -0.041 0.000 2.542 313 R HA 0.380 4.733 4.340 0.023 0.000 0.284 313 R C -1.569 174.702 176.300 -0.049 0.000 1.167 313 R CA -0.277 55.804 56.100 -0.031 0.000 1.000 313 R CB 1.807 32.089 30.300 -0.030 0.000 1.229 313 R HN 0.056 nan 8.270 nan 0.000 0.416 314 L N 3.784 124.988 121.223 -0.031 0.000 2.454 314 L HA 0.444 4.798 4.340 0.023 0.000 0.258 314 L C -0.587 176.281 176.870 -0.003 0.000 1.025 314 L CA -0.851 53.964 54.840 -0.043 0.000 0.901 314 L CB 1.971 43.983 42.059 -0.079 0.000 1.210 314 L HN 0.164 nan 8.230 nan 0.000 0.457 315 V N 3.026 122.937 119.914 -0.005 0.000 2.334 315 V HA 0.401 4.534 4.120 0.023 0.000 0.281 315 V C -0.023 176.079 176.094 0.013 0.000 1.016 315 V CA -0.521 61.785 62.300 0.011 0.000 0.832 315 V CB 1.955 33.783 31.823 0.009 0.000 0.999 315 V HN 0.364 nan 8.190 nan 0.000 0.439 316 L N 3.834 125.073 121.223 0.025 0.000 2.375 316 L HA 0.825 5.178 4.340 0.023 0.000 0.268 316 L C 0.614 177.504 176.870 0.033 0.000 1.058 316 L CA -0.206 54.650 54.840 0.027 0.000 0.803 316 L CB 1.667 43.748 42.059 0.036 0.000 1.212 316 L HN 0.757 nan 8.230 nan 0.000 0.451 317 A N 1.943 124.781 122.820 0.030 0.000 2.279 317 A HA 0.504 4.838 4.320 0.023 0.000 0.306 317 A C 0.753 178.368 177.584 0.052 0.000 1.300 317 A CA -0.174 51.885 52.037 0.038 0.000 0.925 317 A CB -0.088 18.925 19.000 0.023 0.000 1.152 317 A HN 0.895 nan 8.150 nan 0.000 0.544 318 T N 2.609 117.213 114.554 0.084 0.000 2.673 318 T HA 0.135 4.499 4.350 0.023 0.000 0.248 318 T C 1.578 176.357 174.700 0.132 0.000 1.080 318 T CA 1.060 63.223 62.100 0.106 0.000 1.203 318 T CB -0.616 68.336 68.868 0.139 0.000 0.893 318 T HN 0.807 nan 8.240 nan 0.000 0.404 319 G N 1.438 110.358 108.800 0.201 0.000 2.447 319 G HA2 0.513 4.486 3.960 0.023 0.000 0.269 319 G HA3 0.513 4.486 3.960 0.023 0.000 0.269 319 G C -0.120 174.792 174.900 0.020 0.000 1.455 319 G CA -0.394 44.770 45.100 0.107 0.000 1.061 319 G HN 0.615 nan 8.290 nan 0.000 0.545 320 L N -3.419 117.799 121.223 -0.007 0.000 2.267 320 L HA 0.704 5.058 4.340 0.023 0.000 0.264 320 L C 0.093 176.973 176.870 0.017 0.000 1.021 320 L CA -1.442 53.404 54.840 0.011 0.000 0.861 320 L CB 1.151 43.227 42.059 0.028 0.000 1.443 320 L HN 0.256 nan 8.230 nan 0.000 0.475 321 R N 1.262 121.769 120.500 0.011 0.000 2.446 321 R HA 0.061 4.415 4.340 0.023 0.000 0.314 321 R C -0.730 175.634 176.300 0.107 0.000 1.003 321 R CA 0.392 56.512 56.100 0.034 0.000 1.018 321 R CB -0.389 29.910 30.300 -0.001 0.000 0.945 321 R HN 0.578 nan 8.270 nan 0.000 0.419 322 N N 1.264 119.997 118.700 0.055 0.000 2.898 322 N HA 0.048 4.802 4.740 0.023 0.000 0.245 322 N C -1.093 174.428 175.510 0.018 0.000 1.185 322 N CA -0.299 52.772 53.050 0.034 0.000 0.879 322 N CB 0.796 39.278 38.487 -0.008 0.000 1.157 322 N HN 0.448 nan 8.380 nan 0.000 0.503 323 S N 2.012 117.732 115.700 0.033 0.000 2.592 323 S HA 0.339 4.822 4.470 0.023 0.000 0.305 323 S C -1.516 173.074 174.600 -0.017 0.000 1.118 323 S CA -1.150 57.057 58.200 0.012 0.000 1.075 323 S CB 0.308 63.525 63.200 0.027 0.000 1.107 323 S HN 0.429 nan 8.310 nan 0.000 0.503 324 P HA 0.000 nan 4.420 nan 0.000 0.216 324 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 324 P CB 0.000 31.677 31.700 -0.038 0.000 0.726