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 2z7h_1_B DATA FIRST_RESID 5 DATA SEQUENCE KMEAKIDELI NNDPVWSSQN ESLISKPYNH ILLXXXKNFR LNLIVQINRV DATA SEQUENCE MNLPKDQLAI VSQIVELLHN SSLLIDDIED NAPLRRGQTT SHLIFGVPST DATA SEQUENCE INTANYMYFR AMQLVSQLTT KEPLYHNLIT IFNEELINLH RGQGLDIYWR DATA SEQUENCE DFLPEIIPTQ EMYLNMVMNK TGGLFRLTLR LMEALSPSXX XXHSLVPFIN DATA SEQUENCE LLGIIYQIRD DYLNLKDFQM SXXXXFAEDI TEGKLSFPIV HALNFTKTKG DATA SEQUENCE QTEQHNEILR ILLLRTSDKD IKLKLIQILE FDTNSLAYTK NFINQLVNMI DATA SEQUENCE KNXXENKYLP 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.600 176.600 0.001 0.000 0.988 5 K CA 0.000 56.287 56.287 0.000 0.000 0.838 5 K CB 0.000 32.500 32.500 0.000 0.000 1.064 6 M N 1.863 121.464 119.600 0.001 0.000 2.236 6 M HA 0.013 4.493 4.480 0.001 0.000 0.266 6 M C 1.042 177.343 176.300 0.001 0.000 1.070 6 M CA 1.825 57.125 55.300 0.001 0.000 1.137 6 M CB -0.249 32.352 32.600 0.001 0.000 1.378 6 M HN 0.257 nan 8.290 nan 0.000 0.426 7 E N 0.625 120.825 120.200 0.001 0.000 2.085 7 E HA -0.160 4.190 4.350 0.001 0.000 0.194 7 E C 2.037 178.638 176.600 0.001 0.000 0.994 7 E CA 1.463 57.863 56.400 0.001 0.000 0.801 7 E CB -0.175 29.525 29.700 0.000 0.000 0.743 7 E HN 0.668 nan 8.360 nan 0.000 0.453 8 A N 1.888 124.709 122.820 0.001 0.000 1.877 8 A HA -0.199 4.121 4.320 0.001 0.000 0.216 8 A C 1.977 179.562 177.584 0.002 0.000 1.186 8 A CA 1.330 53.368 52.037 0.001 0.000 0.620 8 A CB -0.251 18.750 19.000 0.001 0.000 0.822 8 A HN 0.039 nan 8.150 nan 0.000 0.443 9 K N -0.485 119.916 120.400 0.002 0.000 2.148 9 K HA -0.042 4.278 4.320 0.001 0.000 0.204 9 K C 1.753 178.355 176.600 0.004 0.000 1.050 9 K CA 1.003 57.292 56.287 0.003 0.000 0.942 9 K CB -0.288 32.213 32.500 0.002 0.000 0.724 9 K HN 0.393 nan 8.250 nan 0.000 0.446 10 I N 2.129 122.701 120.570 0.003 0.000 2.286 10 I HA -0.244 3.926 4.170 0.001 0.000 0.245 10 I C 2.401 178.519 176.117 0.003 0.000 1.104 10 I CA 1.361 62.663 61.300 0.003 0.000 1.397 10 I CB -1.084 36.917 38.000 0.002 0.000 1.072 10 I HN 0.306 nan 8.210 nan 0.000 0.417 11 D N 1.022 121.423 120.400 0.002 0.000 2.123 11 D HA -0.283 4.358 4.640 0.001 0.000 0.196 11 D C 1.961 178.263 176.300 0.003 0.000 0.992 11 D CA 1.446 55.447 54.000 0.002 0.000 0.833 11 D CB 0.165 40.966 40.800 0.001 0.000 0.954 11 D HN 0.472 nan 8.370 nan 0.000 0.455 12 E N -0.393 119.809 120.200 0.003 0.000 2.150 12 E HA -0.165 4.186 4.350 0.001 0.000 0.193 12 E C 2.376 178.980 176.600 0.007 0.000 0.985 12 E CA 0.265 56.668 56.400 0.005 0.000 0.814 12 E CB -0.009 29.694 29.700 0.004 0.000 0.752 12 E HN 0.215 nan 8.360 nan 0.000 0.466 13 L N 1.291 122.519 121.223 0.007 0.000 2.023 13 L HA -0.088 4.253 4.340 0.001 0.000 0.205 13 L C 2.365 179.241 176.870 0.009 0.000 1.073 13 L CA 1.558 56.404 54.840 0.010 0.000 0.745 13 L CB -0.400 41.665 42.059 0.010 0.000 0.900 13 L HN 0.357 nan 8.230 nan 0.000 0.435 14 I N -3.510 117.063 120.570 0.005 0.000 2.830 14 I HA -0.107 4.063 4.170 0.001 0.000 0.263 14 I C 1.432 177.550 176.117 0.002 0.000 1.230 14 I CA 1.190 62.492 61.300 0.003 0.000 1.480 14 I CB -0.591 37.410 38.000 0.001 0.000 1.095 14 I HN 0.275 nan 8.210 nan 0.000 0.455 15 N N 1.318 120.020 118.700 0.003 0.000 2.353 15 N HA 0.110 4.850 4.740 0.001 0.000 0.185 15 N C -0.054 175.458 175.510 0.004 0.000 1.098 15 N CA 0.143 53.194 53.050 0.002 0.000 0.872 15 N CB 0.127 38.615 38.487 0.002 0.000 0.970 15 N HN 0.438 nan 8.380 nan 0.000 0.467 16 N N 0.712 119.416 118.700 0.007 0.000 2.483 16 N HA 0.174 4.915 4.740 0.001 0.000 0.285 16 N C -0.632 174.885 175.510 0.012 0.000 1.210 16 N CA -0.339 52.718 53.050 0.010 0.000 0.931 16 N CB 1.107 39.603 38.487 0.015 0.000 1.220 16 N HN -0.083 nan 8.380 nan 0.000 0.542 17 D N 0.793 121.202 120.400 0.015 0.000 2.357 17 D HA 0.178 4.819 4.640 0.001 0.000 0.242 17 D C -1.816 174.501 176.300 0.029 0.000 1.153 17 D CA -0.531 53.478 54.000 0.016 0.000 0.918 17 D CB 0.086 40.897 40.800 0.019 0.000 1.181 17 D HN 0.311 nan 8.370 nan 0.000 0.435 18 P HA -0.007 nan 4.420 nan 0.000 0.266 18 P C -0.360 176.999 177.300 0.098 0.000 1.195 18 P CA -0.205 62.924 63.100 0.047 0.000 0.768 18 P CB 0.540 32.251 31.700 0.019 0.000 0.838 19 V N 4.773 124.756 119.914 0.116 0.000 2.614 19 V HA 0.173 4.293 4.120 0.001 0.000 0.291 19 V C 0.134 176.400 176.094 0.288 0.000 1.049 19 V CA 0.118 62.505 62.300 0.144 0.000 1.038 19 V CB 0.384 32.257 31.823 0.084 0.000 0.980 19 V HN 0.676 nan 8.190 nan 0.000 0.481 20 W N 5.092 126.388 121.300 -0.008 0.000 3.216 20 W HA 0.464 5.124 4.660 0.000 0.000 0.335 20 W C -0.186 176.330 176.519 -0.005 0.000 1.077 20 W CA -0.634 56.705 57.345 -0.010 0.000 1.252 20 W CB 2.249 31.706 29.460 -0.004 0.000 1.312 20 W HN 0.692 nan 8.180 nan 0.000 0.446 21 S N 1.792 117.188 115.700 -0.506 0.000 2.713 21 S HA 0.272 4.742 4.470 0.001 0.000 0.283 21 S C 0.903 175.248 174.600 -0.425 0.000 1.161 21 S CA -0.065 57.923 58.200 -0.355 0.000 0.999 21 S CB 1.801 64.831 63.200 -0.282 0.000 1.039 21 S HN 0.458 nan 8.310 nan 0.000 0.548 22 S N 0.232 115.808 115.700 -0.206 0.000 2.382 22 S HA -0.152 4.318 4.470 0.001 0.000 0.228 22 S C 1.760 176.256 174.600 -0.173 0.000 1.027 22 S CA 1.620 59.743 58.200 -0.129 0.000 0.991 22 S CB -0.759 62.404 63.200 -0.062 0.000 0.823 22 S HN 0.730 nan 8.310 nan 0.000 0.469 23 Q N 1.663 121.339 119.800 -0.206 0.000 2.119 23 Q HA 0.067 4.407 4.340 0.001 0.000 0.201 23 Q C 2.068 177.896 176.000 -0.288 0.000 0.972 23 Q CA 1.437 57.125 55.803 -0.192 0.000 0.847 23 Q CB -0.460 28.182 28.738 -0.159 0.000 0.903 23 Q HN 0.477 nan 8.270 nan 0.000 0.433 24 N N 0.451 118.828 118.700 -0.538 0.000 2.084 24 N HA -0.178 4.563 4.740 0.001 0.000 0.190 24 N C 1.661 176.843 175.510 -0.548 0.000 1.030 24 N CA 1.263 53.809 53.050 -0.840 0.000 0.849 24 N CB -0.254 37.050 38.487 -1.970 0.000 1.012 24 N HN 0.230 nan 8.380 nan 0.000 0.423 25 E N 0.932 120.878 120.200 -0.424 0.000 2.085 25 E HA -0.067 4.283 4.350 0.001 0.000 0.194 25 E C 1.782 178.414 176.600 0.054 0.000 0.994 25 E CA 1.283 57.729 56.400 0.077 0.000 0.801 25 E CB -0.198 29.590 29.700 0.146 0.000 0.743 25 E HN 0.202 nan 8.360 nan 0.000 0.453 26 S N -0.139 115.542 115.700 -0.031 0.000 2.368 26 S HA -0.071 4.400 4.470 0.001 0.000 0.224 26 S C 1.951 176.542 174.600 -0.015 0.000 1.029 26 S CA 0.937 59.134 58.200 -0.005 0.000 0.988 26 S CB -0.287 62.900 63.200 -0.021 0.000 0.838 26 S HN 0.242 nan 8.310 nan 0.000 0.462 27 L N 1.042 122.235 121.223 -0.050 0.000 2.012 27 L HA -0.132 4.208 4.340 0.001 0.000 0.210 27 L C 2.054 178.907 176.870 -0.029 0.000 1.073 27 L CA 0.914 55.730 54.840 -0.039 0.000 0.748 27 L CB -0.542 41.483 42.059 -0.056 0.000 0.891 27 L HN 0.299 nan 8.230 nan 0.000 0.431 28 I N -0.816 119.755 120.570 0.002 0.000 2.546 28 I HA -0.165 4.005 4.170 0.001 0.000 0.255 28 I C 2.405 178.521 176.117 -0.002 0.000 1.163 28 I CA 1.179 62.473 61.300 -0.010 0.000 1.457 28 I CB -1.028 36.947 38.000 -0.042 0.000 1.092 28 I HN 0.111 nan 8.210 nan 0.000 0.434 29 S N 0.260 115.983 115.700 0.039 0.000 2.561 29 S HA -0.021 4.450 4.470 0.001 0.000 0.225 29 S C 1.805 176.412 174.600 0.012 0.000 0.977 29 S CA 0.262 58.512 58.200 0.083 0.000 0.926 29 S CB 0.010 63.284 63.200 0.123 0.000 0.769 29 S HN 0.424 nan 8.310 nan 0.000 0.533 30 K N 1.600 121.918 120.400 -0.138 0.000 2.009 30 K HA -0.112 4.209 4.320 0.001 0.000 0.210 30 K C -0.928 175.270 176.600 -0.670 0.000 1.049 30 K CA 1.543 57.616 56.287 -0.357 0.000 0.929 30 K CB -1.175 31.041 32.500 -0.472 0.000 0.714 30 K HN 0.254 nan 8.250 nan 0.000 0.440 31 P HA -0.175 nan 4.420 nan 0.000 0.218 31 P C 0.918 178.187 177.300 -0.052 0.000 1.148 31 P CA 1.081 63.848 63.100 -0.554 0.000 0.822 31 P CB 0.018 31.583 31.700 -0.225 0.000 0.784 32 Y N 0.291 120.536 120.300 -0.091 0.000 2.243 32 Y HA -0.067 4.483 4.550 0.001 0.000 0.293 32 Y C 1.946 177.869 175.900 0.039 0.000 1.124 32 Y CA 1.302 59.411 58.100 0.015 0.000 1.159 32 Y CB -0.664 37.817 38.460 0.035 0.000 1.008 32 Y HN -0.168 nan 8.280 nan 0.000 0.527 33 N N -0.438 118.333 118.700 0.118 0.000 2.166 33 N HA -0.236 4.504 4.740 0.001 0.000 0.186 33 N C 1.960 177.474 175.510 0.006 0.000 1.019 33 N CA 1.560 54.645 53.050 0.058 0.000 0.856 33 N CB -0.839 37.708 38.487 0.100 0.000 0.993 33 N HN 0.540 nan 8.380 nan 0.000 0.426 34 H N 0.545 119.610 119.070 -0.008 0.000 2.387 34 H HA -0.045 4.511 4.556 0.000 0.000 0.299 34 H C 1.994 177.325 175.328 0.004 0.000 1.099 34 H CA 1.055 57.152 56.048 0.081 0.000 1.315 34 H CB -0.179 29.772 29.762 0.314 0.000 1.380 34 H HN 0.218 nan 8.280 nan 0.000 0.513 35 I N 0.408 120.920 120.570 -0.097 0.000 2.761 35 I HA -0.164 4.007 4.170 0.001 0.000 0.261 35 I C 2.215 178.199 176.117 -0.221 0.000 1.198 35 I CA 0.203 61.403 61.300 -0.168 0.000 1.482 35 I CB -0.035 37.904 38.000 -0.102 0.000 1.100 35 I HN 0.204 nan 8.210 nan 0.000 0.445 36 L N 0.570 121.627 121.223 -0.276 0.000 2.127 36 L HA -0.179 4.162 4.340 0.001 0.000 0.211 36 L C 1.405 178.210 176.870 -0.108 0.000 1.089 36 L CA 0.753 55.479 54.840 -0.190 0.000 0.757 36 L CB -0.531 41.442 42.059 -0.144 0.000 0.899 36 L HN 0.207 nan 8.230 nan 0.000 0.434 42 N N 0.124 118.885 118.700 0.102 0.000 2.354 42 N HA 0.014 4.754 4.740 0.001 0.000 0.179 42 N C 0.915 176.363 175.510 -0.104 0.000 1.021 42 N CA 1.068 54.114 53.050 -0.007 0.000 0.887 42 N CB 0.098 38.560 38.487 -0.042 0.000 0.974 42 N HN 0.131 nan 8.380 nan 0.000 0.437 43 F N 0.917 120.869 119.950 0.004 0.000 2.619 43 F HA 0.230 4.758 4.527 0.001 0.000 0.293 43 F C 2.276 178.078 175.800 0.004 0.000 1.119 43 F CA 0.097 58.108 58.000 0.019 0.000 1.445 43 F CB 0.132 39.156 39.000 0.040 0.000 1.119 43 F HN -0.132 nan 8.300 nan 0.000 0.573 44 R N -0.411 120.165 120.500 0.126 0.000 2.073 44 R HA -0.073 4.267 4.340 0.001 0.000 0.229 44 R C 1.985 178.290 176.300 0.008 0.000 1.120 44 R CA 0.887 56.994 56.100 0.012 0.000 0.967 44 R CB -0.782 29.455 30.300 -0.105 0.000 0.862 44 R HN 0.175 nan 8.270 nan 0.000 0.436 45 L N 1.901 123.124 121.223 0.001 0.000 2.017 45 L HA -0.181 4.160 4.340 0.001 0.000 0.208 45 L C 1.956 178.823 176.870 -0.006 0.000 1.073 45 L CA 1.809 56.645 54.840 -0.007 0.000 0.745 45 L CB -0.802 41.248 42.059 -0.017 0.000 0.894 45 L HN 0.131 nan 8.230 nan 0.000 0.432 46 N N -0.880 117.806 118.700 -0.022 0.000 2.137 46 N HA -0.253 4.488 4.740 0.001 0.000 0.190 46 N C 1.828 177.356 175.510 0.029 0.000 1.017 46 N CA 1.662 54.697 53.050 -0.025 0.000 0.859 46 N CB -0.291 38.146 38.487 -0.084 0.000 1.002 46 N HN 0.333 nan 8.380 nan 0.000 0.428 47 L N 0.374 121.637 121.223 0.067 0.000 2.017 47 L HA 0.020 4.360 4.340 0.001 0.000 0.208 47 L C 1.916 178.834 176.870 0.081 0.000 1.073 47 L CA 1.435 56.337 54.840 0.103 0.000 0.745 47 L CB -0.475 41.671 42.059 0.144 0.000 0.894 47 L HN 0.287 nan 8.230 nan 0.000 0.432 48 I N -1.617 118.985 120.570 0.053 0.000 2.127 48 I HA -0.297 3.873 4.170 0.001 0.000 0.241 48 I C 2.354 178.491 176.117 0.033 0.000 1.075 48 I CA 1.390 62.714 61.300 0.041 0.000 1.334 48 I CB -0.639 37.375 38.000 0.023 0.000 1.040 48 I HN 0.095 nan 8.210 nan 0.000 0.405 49 V N 0.584 120.511 119.914 0.021 0.000 2.219 49 V HA -0.325 3.795 4.120 0.001 0.000 0.248 49 V C 2.601 178.704 176.094 0.015 0.000 1.053 49 V CA 1.880 64.187 62.300 0.011 0.000 1.009 49 V CB -0.880 30.942 31.823 -0.002 0.000 0.636 49 V HN 0.451 nan 8.190 nan 0.000 0.445 50 Q N -0.490 119.322 119.800 0.021 0.000 2.096 50 Q HA -0.225 4.115 4.340 0.001 0.000 0.208 50 Q C 2.192 178.205 176.000 0.021 0.000 0.993 50 Q CA 2.131 57.947 55.803 0.021 0.000 0.862 50 Q CB -0.656 28.104 28.738 0.037 0.000 0.915 50 Q HN 0.641 nan 8.270 nan 0.000 0.416 51 I N 0.912 121.506 120.570 0.041 0.000 2.361 51 I HA -0.246 3.924 4.170 0.001 0.000 0.251 51 I C 2.175 178.304 176.117 0.020 0.000 1.133 51 I CA 0.750 62.072 61.300 0.038 0.000 1.413 51 I CB -0.421 37.623 38.000 0.073 0.000 1.073 51 I HN 0.335 nan 8.210 nan 0.000 0.424 52 N N 1.215 119.927 118.700 0.019 0.000 2.443 52 N HA -0.159 4.581 4.740 0.001 0.000 0.184 52 N C 1.744 177.255 175.510 0.001 0.000 1.037 52 N CA 0.472 53.528 53.050 0.011 0.000 0.896 52 N CB 0.105 38.598 38.487 0.011 0.000 0.959 52 N HN 0.343 nan 8.380 nan 0.000 0.442 53 R N -0.219 120.278 120.500 -0.004 0.000 2.293 53 R HA -0.033 4.307 4.340 0.001 0.000 0.219 53 R C 1.470 177.759 176.300 -0.020 0.000 1.091 53 R CA 0.567 56.660 56.100 -0.012 0.000 1.004 53 R CB 0.281 30.572 30.300 -0.016 0.000 0.865 53 R HN 0.158 nan 8.270 nan 0.000 0.469 54 V N -0.762 119.140 119.914 -0.020 0.000 3.455 54 V HA -0.000 4.120 4.120 0.001 0.000 0.250 54 V C 1.635 177.717 176.094 -0.019 0.000 1.230 54 V CA 0.566 62.848 62.300 -0.030 0.000 1.105 54 V CB 0.317 32.114 31.823 -0.043 0.000 0.850 54 V HN 0.157 nan 8.190 nan 0.000 0.461 55 M N -0.510 119.087 119.600 -0.006 0.000 2.486 55 M HA 0.258 4.738 4.480 0.001 0.000 0.264 55 M C 0.639 176.939 176.300 0.001 0.000 1.125 55 M CA 0.315 55.615 55.300 0.001 0.000 1.144 55 M CB -0.918 31.689 32.600 0.012 0.000 1.353 55 M HN 0.379 nan 8.290 nan 0.000 0.466 56 N N 2.018 120.718 118.700 -0.001 0.000 2.725 56 N HA -0.155 4.585 4.740 0.001 0.000 0.251 56 N C -0.721 174.791 175.510 0.003 0.000 1.031 56 N CA 0.429 53.479 53.050 -0.001 0.000 0.720 56 N CB -1.857 36.628 38.487 -0.004 0.000 0.930 56 N HN 0.410 nan 8.380 nan 0.000 0.543 57 L N 0.746 121.973 121.223 0.007 0.000 2.452 57 L HA 0.279 4.620 4.340 0.001 0.000 0.267 57 L C -1.336 175.538 176.870 0.007 0.000 1.188 57 L CA -1.352 53.493 54.840 0.009 0.000 0.821 57 L CB 0.063 42.130 42.059 0.013 0.000 1.102 57 L HN -0.066 nan 8.230 nan 0.000 0.470 58 P HA 0.073 nan 4.420 nan 0.000 0.275 58 P C 0.114 177.418 177.300 0.007 0.000 1.276 58 P CA -0.434 62.669 63.100 0.006 0.000 0.782 58 P CB 1.195 32.898 31.700 0.006 0.000 0.851 59 K N 3.327 123.730 120.400 0.005 0.000 2.209 59 K HA -0.270 4.050 4.320 0.001 0.000 0.220 59 K C 1.257 177.861 176.600 0.007 0.000 1.002 59 K CA 2.477 58.768 56.287 0.006 0.000 0.947 59 K CB -1.110 31.392 32.500 0.004 0.000 0.891 59 K HN 0.548 nan 8.250 nan 0.000 0.476 60 D N 0.101 120.506 120.400 0.007 0.000 2.230 60 D HA -0.255 4.385 4.640 0.001 0.000 0.189 60 D C 1.961 178.267 176.300 0.010 0.000 1.006 60 D CA 1.773 55.777 54.000 0.008 0.000 0.853 60 D CB -0.678 40.126 40.800 0.006 0.000 0.959 60 D HN 0.505 nan 8.370 nan 0.000 0.449 61 Q N -0.365 119.441 119.800 0.011 0.000 2.224 61 Q HA -0.088 4.253 4.340 0.001 0.000 0.203 61 Q C 2.228 178.237 176.000 0.015 0.000 0.970 61 Q CA 0.354 56.165 55.803 0.014 0.000 0.865 61 Q CB -0.110 28.637 28.738 0.015 0.000 0.922 61 Q HN 0.211 nan 8.270 nan 0.000 0.445 62 L N 0.350 121.581 121.223 0.014 0.000 2.083 62 L HA -0.085 4.256 4.340 0.001 0.000 0.209 62 L C 2.158 179.037 176.870 0.015 0.000 1.083 62 L CA 1.988 56.836 54.840 0.015 0.000 0.752 62 L CB -0.654 41.412 42.059 0.012 0.000 0.899 62 L HN 0.208 nan 8.230 nan 0.000 0.433 63 A N -0.215 122.613 122.820 0.014 0.000 1.908 63 A HA -0.204 4.117 4.320 0.001 0.000 0.218 63 A C 2.246 179.840 177.584 0.017 0.000 1.181 63 A CA 2.196 54.242 52.037 0.015 0.000 0.627 63 A CB -0.889 18.119 19.000 0.013 0.000 0.818 63 A HN 0.523 nan 8.150 nan 0.000 0.445 64 I N -0.718 119.862 120.570 0.016 0.000 2.252 64 I HA -0.189 3.981 4.170 0.001 0.000 0.245 64 I C 2.340 178.469 176.117 0.020 0.000 1.102 64 I CA 0.947 62.256 61.300 0.016 0.000 1.385 64 I CB -0.366 37.642 38.000 0.013 0.000 1.064 64 I HN 0.145 nan 8.210 nan 0.000 0.414 65 V N 0.032 119.959 119.914 0.022 0.000 2.295 65 V HA -0.326 3.795 4.120 0.001 0.000 0.246 65 V C 2.645 178.755 176.094 0.026 0.000 1.049 65 V CA 2.307 64.623 62.300 0.026 0.000 1.024 65 V CB -0.601 31.238 31.823 0.026 0.000 0.648 65 V HN 0.466 nan 8.190 nan 0.000 0.447 66 S N -1.061 114.652 115.700 0.022 0.000 2.387 66 S HA -0.319 4.151 4.470 0.001 0.000 0.230 66 S C 2.038 176.656 174.600 0.030 0.000 1.035 66 S CA 2.185 60.397 58.200 0.020 0.000 1.014 66 S CB -0.230 62.980 63.200 0.017 0.000 0.836 66 S HN 0.702 nan 8.310 nan 0.000 0.466 67 Q N -0.045 119.774 119.800 0.033 0.000 2.079 67 Q HA 0.008 4.349 4.340 0.001 0.000 0.200 67 Q C 2.196 178.226 176.000 0.050 0.000 0.974 67 Q CA 1.641 57.469 55.803 0.042 0.000 0.840 67 Q CB -0.214 28.542 28.738 0.030 0.000 0.898 67 Q HN 0.598 nan 8.270 nan 0.000 0.430 68 I N -0.229 120.367 120.570 0.044 0.000 2.179 68 I HA -0.271 3.900 4.170 0.001 0.000 0.242 68 I C 2.125 178.289 176.117 0.078 0.000 1.088 68 I CA 0.902 62.240 61.300 0.063 0.000 1.357 68 I CB -0.233 37.806 38.000 0.066 0.000 1.051 68 I HN 0.051 nan 8.210 nan 0.000 0.409 69 V N 0.417 120.363 119.914 0.053 0.000 2.407 69 V HA -0.229 3.892 4.120 0.001 0.000 0.248 69 V C 2.495 178.632 176.094 0.071 0.000 1.055 69 V CA 1.626 63.946 62.300 0.034 0.000 1.049 69 V CB -0.624 31.192 31.823 -0.012 0.000 0.662 69 V HN 0.380 nan 8.190 nan 0.000 0.455 70 E N 0.152 120.401 120.200 0.082 0.000 2.077 70 E HA -0.149 4.201 4.350 0.001 0.000 0.193 70 E C 2.204 178.946 176.600 0.237 0.000 0.989 70 E CA 1.138 57.619 56.400 0.135 0.000 0.800 70 E CB -0.372 29.402 29.700 0.124 0.000 0.746 70 E HN 0.518 nan 8.360 nan 0.000 0.452 71 L N 0.225 121.567 121.223 0.199 0.000 1.994 71 L HA -0.191 4.149 4.340 0.001 0.000 0.208 71 L C 2.614 179.624 176.870 0.234 0.000 1.071 71 L CA 1.016 55.978 54.840 0.204 0.000 0.745 71 L CB -0.530 41.563 42.059 0.055 0.000 0.892 71 L HN 0.116 nan 8.230 nan 0.000 0.431 72 L N -1.119 120.207 121.223 0.171 0.000 2.017 72 L HA -0.267 4.073 4.340 0.001 0.000 0.208 72 L C 2.684 179.628 176.870 0.123 0.000 1.073 72 L CA 1.515 56.433 54.840 0.131 0.000 0.745 72 L CB -0.808 41.248 42.059 -0.005 0.000 0.894 72 L HN 0.353 nan 8.230 nan 0.000 0.432 73 H N 0.383 119.470 119.070 0.029 0.000 2.321 73 H HA -0.149 4.407 4.556 0.001 0.000 0.300 73 H C 2.189 177.552 175.328 0.058 0.000 1.087 73 H CA 2.074 58.118 56.048 -0.007 0.000 1.319 73 H CB 0.122 29.853 29.762 -0.050 0.000 1.379 73 H HN 0.219 nan 8.280 nan 0.000 0.501 74 N N -0.039 118.769 118.700 0.179 0.000 2.142 74 N HA -0.112 4.629 4.740 0.001 0.000 0.186 74 N C 2.049 177.638 175.510 0.132 0.000 1.023 74 N CA 1.437 54.556 53.050 0.115 0.000 0.852 74 N CB -0.339 38.225 38.487 0.127 0.000 0.998 74 N HN 0.355 nan 8.380 nan 0.000 0.424 75 S N 0.595 116.453 115.700 0.263 0.000 2.402 75 S HA -0.110 4.360 4.470 0.001 0.000 0.229 75 S C 2.203 176.894 174.600 0.151 0.000 1.021 75 S CA 1.252 59.576 58.200 0.206 0.000 0.974 75 S CB -0.317 62.991 63.200 0.180 0.000 0.800 75 S HN 0.567 nan 8.310 nan 0.000 0.484 76 S N 2.229 118.021 115.700 0.154 0.000 2.402 76 S HA 0.058 4.529 4.470 0.001 0.000 0.229 76 S C 1.799 176.386 174.600 -0.022 0.000 1.021 76 S CA 0.623 58.867 58.200 0.074 0.000 0.974 76 S CB -0.675 62.497 63.200 -0.047 0.000 0.800 76 S HN 0.458 nan 8.310 nan 0.000 0.484 77 L N 0.558 121.729 121.223 -0.087 0.000 2.156 77 L HA 0.039 4.379 4.340 0.001 0.000 0.208 77 L C 2.602 179.478 176.870 0.011 0.000 1.095 77 L CA 0.849 55.645 54.840 -0.073 0.000 0.770 77 L CB -0.707 41.275 42.059 -0.129 0.000 0.914 77 L HN 0.307 nan 8.230 nan 0.000 0.439 78 L N -0.416 120.831 121.223 0.041 0.000 2.017 78 L HA -0.242 4.098 4.340 0.001 0.000 0.208 78 L C 2.567 179.475 176.870 0.063 0.000 1.073 78 L CA 1.085 55.977 54.840 0.087 0.000 0.745 78 L CB -0.407 41.713 42.059 0.102 0.000 0.894 78 L HN 0.218 nan 8.230 nan 0.000 0.432 79 I N -0.115 120.475 120.570 0.033 0.000 2.252 79 I HA -0.275 3.895 4.170 0.001 0.000 0.245 79 I C 2.196 178.310 176.117 -0.005 0.000 1.102 79 I CA 1.603 62.912 61.300 0.015 0.000 1.385 79 I CB -1.054 36.974 38.000 0.046 0.000 1.064 79 I HN 0.328 nan 8.210 nan 0.000 0.414 80 D N 1.035 121.434 120.400 -0.003 0.000 2.117 80 D HA -0.219 4.421 4.640 0.001 0.000 0.197 80 D C 1.659 177.953 176.300 -0.010 0.000 0.987 80 D CA 1.313 55.306 54.000 -0.013 0.000 0.829 80 D CB 0.158 40.948 40.800 -0.016 0.000 0.961 80 D HN 0.191 nan 8.370 nan 0.000 0.460 81 D N -0.333 120.077 120.400 0.017 0.000 2.178 81 D HA -0.094 4.547 4.640 0.001 0.000 0.202 81 D C 2.148 178.370 176.300 -0.131 0.000 0.974 81 D CA 0.529 54.558 54.000 0.049 0.000 0.841 81 D CB -0.060 40.853 40.800 0.189 0.000 0.953 81 D HN 0.406 nan 8.370 nan 0.000 0.478 82 I N 0.943 121.361 120.570 -0.253 0.000 2.233 82 I HA -0.189 3.981 4.170 0.001 0.000 0.243 82 I C 2.162 178.144 176.117 -0.225 0.000 1.093 82 I CA 0.965 61.984 61.300 -0.468 0.000 1.380 82 I CB -0.091 37.739 38.000 -0.284 0.000 1.067 82 I HN -0.100 nan 8.210 nan 0.000 0.413 83 E N 0.514 120.647 120.200 -0.112 0.000 2.204 83 E HA -0.210 4.140 4.350 0.001 0.000 0.195 83 E C 0.812 177.384 176.600 -0.046 0.000 0.990 83 E CA 1.035 57.399 56.400 -0.060 0.000 0.821 83 E CB 0.040 29.724 29.700 -0.027 0.000 0.750 83 E HN 0.449 nan 8.360 nan 0.000 0.477 84 D N -0.242 120.132 120.400 -0.045 0.000 2.369 84 D HA -0.010 4.630 4.640 0.001 0.000 0.211 84 D C -0.096 176.193 176.300 -0.019 0.000 1.077 84 D CA 0.003 53.993 54.000 -0.017 0.000 0.842 84 D CB 0.052 40.856 40.800 0.006 0.000 0.947 84 D HN -0.023 nan 8.370 nan 0.000 0.509 85 N N 0.759 119.426 118.700 -0.055 0.000 2.714 85 N HA -0.230 4.511 4.740 0.001 0.000 0.252 85 N C -0.740 174.804 175.510 0.058 0.000 1.014 85 N CA 0.654 53.691 53.050 -0.021 0.000 0.735 85 N CB -1.047 37.432 38.487 -0.013 0.000 0.924 85 N HN 0.216 nan 8.380 nan 0.000 0.540 86 A N 0.787 123.667 122.820 0.101 0.000 2.366 86 A HA 0.491 4.812 4.320 0.001 0.000 0.272 86 A C -0.846 176.807 177.584 0.114 0.000 1.135 86 A CA -0.720 51.372 52.037 0.091 0.000 0.804 86 A CB 0.755 19.799 19.000 0.075 0.000 1.064 86 A HN 0.328 nan 8.150 nan 0.000 0.499 87 P HA 0.162 nan 4.420 nan 0.000 0.239 87 P C -0.179 177.059 177.300 -0.102 0.000 1.188 87 P CA 0.572 63.634 63.100 -0.064 0.000 0.794 87 P CB 0.349 31.997 31.700 -0.086 0.000 0.937 88 L N -0.125 121.038 121.223 -0.099 0.000 2.431 88 L HA 0.572 4.912 4.340 0.001 0.000 0.266 88 L C -0.249 176.592 176.870 -0.049 0.000 0.978 88 L CA -1.005 53.772 54.840 -0.106 0.000 0.822 88 L CB 2.867 44.796 42.059 -0.217 0.000 1.310 88 L HN -0.272 nan 8.230 nan 0.000 0.409 89 R N 2.672 123.163 120.500 -0.016 0.000 2.507 89 R HA 0.453 4.794 4.340 0.001 0.000 0.298 89 R C -0.430 175.877 176.300 0.011 0.000 1.087 89 R CA -0.676 55.432 56.100 0.013 0.000 0.917 89 R CB 0.649 30.973 30.300 0.041 0.000 1.173 89 R HN 0.474 nan 8.270 nan 0.000 0.472 90 R N 3.515 124.024 120.500 0.016 0.000 3.336 90 R HA -0.171 4.170 4.340 0.001 0.000 0.260 90 R C 0.784 177.094 176.300 0.016 0.000 1.032 90 R CA 1.506 57.620 56.100 0.023 0.000 0.693 90 R CB -1.931 28.384 30.300 0.025 0.000 1.134 90 R HN 1.380 nan 8.270 nan 0.000 0.433 91 G N -1.681 107.122 108.800 0.005 0.000 2.234 91 G HA2 -0.420 3.541 3.960 0.001 0.000 0.260 91 G HA3 -0.420 3.541 3.960 0.001 0.000 0.260 91 G C 0.097 174.991 174.900 -0.009 0.000 0.987 91 G CA 0.665 45.767 45.100 0.004 0.000 0.625 91 G HN 0.670 nan 8.290 nan 0.000 0.532 92 Q N 0.612 120.408 119.800 -0.006 0.000 2.257 92 Q HA 0.633 4.973 4.340 0.001 0.000 0.262 92 Q C 0.278 176.292 176.000 0.022 0.000 0.997 92 Q CA -0.219 55.590 55.803 0.010 0.000 0.873 92 Q CB 0.979 29.716 28.738 -0.001 0.000 1.312 92 Q HN 0.180 nan 8.270 nan 0.000 0.450 93 T N 2.737 117.310 114.554 0.032 0.000 2.934 93 T HA 0.046 4.396 4.350 0.001 0.000 0.306 93 T C -0.129 174.588 174.700 0.030 0.000 1.042 93 T CA 0.338 62.427 62.100 -0.018 0.000 1.145 93 T CB 0.042 68.873 68.868 -0.063 0.000 0.982 93 T HN 0.751 nan 8.240 nan 0.000 0.544 94 T N 1.755 116.255 114.554 -0.089 0.000 2.900 94 T HA 0.121 4.471 4.350 0.001 0.000 0.307 94 T C 1.654 176.237 174.700 -0.196 0.000 1.065 94 T CA -0.749 61.298 62.100 -0.087 0.000 1.105 94 T CB 0.729 69.498 68.868 -0.165 0.000 0.979 94 T HN 0.391 nan 8.240 nan 0.000 0.544 95 S N 1.275 116.975 115.700 -0.000 0.000 2.359 95 S HA -0.182 4.288 4.470 0.001 0.000 0.224 95 S C 1.837 176.438 174.600 0.002 0.000 1.035 95 S CA 1.857 60.069 58.200 0.019 0.000 1.018 95 S CB -0.795 62.576 63.200 0.284 0.000 0.876 95 S HN 1.068 nan 8.310 nan 0.000 0.448 96 H N 0.553 119.660 119.070 0.063 0.000 2.489 96 H HA 0.095 4.651 4.556 0.000 0.000 0.295 96 H C 1.606 176.919 175.328 -0.025 0.000 1.082 96 H CA 1.151 57.225 56.048 0.044 0.000 1.295 96 H CB -0.483 29.299 29.762 0.033 0.000 1.380 96 H HN 0.322 nan 8.280 nan 0.000 0.548 97 L N -0.161 120.757 121.223 -0.507 0.000 2.418 97 L HA 0.077 4.418 4.340 0.001 0.000 0.218 97 L C 1.779 178.469 176.870 -0.300 0.000 1.125 97 L CA 0.474 55.115 54.840 -0.331 0.000 0.835 97 L CB -0.041 41.799 42.059 -0.364 0.000 0.953 97 L HN 0.382 nan 8.230 nan 0.000 0.454 98 I N -1.789 118.523 120.570 -0.429 0.000 2.729 98 I HA -0.076 4.094 4.170 0.001 0.000 0.256 98 I C 1.543 177.243 176.117 -0.696 0.000 1.115 98 I CA 0.859 61.764 61.300 -0.658 0.000 1.446 98 I CB 0.024 37.380 38.000 -1.075 0.000 1.176 98 I HN 0.031 nan 8.210 nan 0.000 0.446 99 F N 1.395 121.278 119.950 -0.111 0.000 2.776 99 F HA 0.434 4.962 4.527 0.002 0.000 0.300 99 F C 1.215 177.006 175.800 -0.014 0.000 1.116 99 F CA 0.210 58.181 58.000 -0.049 0.000 1.375 99 F CB -0.131 38.851 39.000 -0.030 0.000 1.109 99 F HN 0.112 nan 8.300 nan 0.000 0.585 100 G N 0.209 109.066 108.800 0.095 0.000 2.690 100 G HA2 -0.152 3.808 3.960 0.001 0.000 0.686 100 G HA3 -0.152 3.808 3.960 0.001 0.000 0.686 100 G C 0.334 175.320 174.900 0.144 0.000 1.277 100 G CA -0.637 44.520 45.100 0.094 0.000 0.799 100 G HN -0.097 nan 8.290 nan 0.000 0.613 101 V N 2.265 122.253 119.914 0.124 0.000 2.255 101 V HA -0.131 3.989 4.120 0.001 0.000 0.247 101 V C 0.706 176.846 176.094 0.076 0.000 1.051 101 V CA 2.991 65.350 62.300 0.099 0.000 1.018 101 V CB -1.255 30.595 31.823 0.044 0.000 0.641 101 V HN 0.674 nan 8.190 nan 0.000 0.445 102 P HA -0.150 nan 4.420 nan 0.000 0.214 102 P C 2.014 179.348 177.300 0.057 0.000 1.169 102 P CA 2.156 65.286 63.100 0.050 0.000 0.908 102 P CB -0.139 31.587 31.700 0.043 0.000 0.791 103 S N -1.444 114.302 115.700 0.077 0.000 2.402 103 S HA -0.104 4.367 4.470 0.001 0.000 0.229 103 S C 1.887 176.527 174.600 0.067 0.000 1.021 103 S CA 1.674 59.914 58.200 0.068 0.000 0.974 103 S CB -1.308 61.945 63.200 0.088 0.000 0.800 103 S HN 0.282 nan 8.310 nan 0.000 0.484 104 T N 2.593 117.210 114.554 0.104 0.000 2.777 104 T HA 0.082 4.433 4.350 0.001 0.000 0.266 104 T C 1.725 176.463 174.700 0.063 0.000 1.040 104 T CA 0.886 63.050 62.100 0.108 0.000 1.141 104 T CB -0.331 68.644 68.868 0.179 0.000 0.868 104 T HN 0.315 nan 8.240 nan 0.000 0.444 105 I N 1.652 122.250 120.570 0.046 0.000 2.179 105 I HA -0.190 3.981 4.170 0.001 0.000 0.242 105 I C 2.741 178.863 176.117 0.008 0.000 1.088 105 I CA 1.077 62.388 61.300 0.018 0.000 1.357 105 I CB -0.414 37.599 38.000 0.022 0.000 1.051 105 I HN 0.308 nan 8.210 nan 0.000 0.409 106 N N 0.531 119.245 118.700 0.024 0.000 2.084 106 N HA -0.174 4.566 4.740 0.001 0.000 0.190 106 N C 1.760 177.296 175.510 0.044 0.000 1.030 106 N CA 2.106 55.172 53.050 0.027 0.000 0.849 106 N CB 0.032 38.526 38.487 0.012 0.000 1.012 106 N HN 0.263 nan 8.380 nan 0.000 0.423 107 T N 0.805 115.384 114.554 0.042 0.000 2.746 107 T HA -0.020 4.330 4.350 0.001 0.000 0.267 107 T C 1.952 176.702 174.700 0.083 0.000 1.039 107 T CA 1.276 63.428 62.100 0.087 0.000 1.142 107 T CB -0.352 68.554 68.868 0.064 0.000 0.866 107 T HN 0.430 nan 8.240 nan 0.000 0.444 108 A N 1.992 124.810 122.820 -0.004 0.000 1.902 108 A HA -0.130 4.190 4.320 0.001 0.000 0.217 108 A C 2.148 179.457 177.584 -0.458 0.000 1.181 108 A CA 1.744 53.696 52.037 -0.143 0.000 0.623 108 A CB -0.809 18.109 19.000 -0.136 0.000 0.818 108 A HN 0.608 nan 8.150 nan 0.000 0.443 109 N N -1.948 116.540 118.700 -0.354 0.000 2.188 109 N HA -0.181 4.560 4.740 0.001 0.000 0.184 109 N C 1.748 177.276 175.510 0.030 0.000 1.018 109 N CA 1.386 54.227 53.050 -0.348 0.000 0.858 109 N CB -0.293 38.200 38.487 0.010 0.000 0.989 109 N HN 0.622 nan 8.380 nan 0.000 0.426 110 Y N 1.713 122.011 120.300 -0.002 0.000 2.165 110 Y HA -0.152 4.399 4.550 0.001 0.000 0.286 110 Y C 2.113 178.052 175.900 0.065 0.000 1.155 110 Y CA 1.403 59.559 58.100 0.094 0.000 1.164 110 Y CB -0.129 38.334 38.460 0.004 0.000 0.978 110 Y HN 0.020 nan 8.280 nan 0.000 0.513 111 M N -0.916 118.607 119.600 -0.130 0.000 2.296 111 M HA -0.219 4.262 4.480 0.001 0.000 0.265 111 M C 1.985 178.248 176.300 -0.063 0.000 1.064 111 M CA 1.205 56.361 55.300 -0.240 0.000 1.109 111 M CB -1.580 30.869 32.600 -0.252 0.000 1.396 111 M HN 0.477 nan 8.290 nan 0.000 0.430 112 Y N -0.822 119.383 120.300 -0.158 0.000 2.128 112 Y HA -0.264 4.286 4.550 0.001 0.000 0.284 112 Y C 2.236 177.948 175.900 -0.313 0.000 1.154 112 Y CA 0.850 58.798 58.100 -0.252 0.000 1.149 112 Y CB -0.490 37.683 38.460 -0.479 0.000 0.976 112 Y HN 0.065 nan 8.280 nan 0.000 0.505 113 F N -0.544 119.492 119.950 0.143 0.000 2.407 113 F HA -0.121 4.407 4.527 0.000 0.000 0.299 113 F C 2.238 177.961 175.800 -0.129 0.000 1.097 113 F CA 0.541 58.550 58.000 0.015 0.000 1.422 113 F CB -0.177 38.818 39.000 -0.010 0.000 1.067 113 F HN -0.103 nan 8.300 nan 0.000 0.539 114 R N 0.428 120.846 120.500 -0.137 0.000 2.073 114 R HA 0.004 4.344 4.340 0.001 0.000 0.229 114 R C 2.424 178.650 176.300 -0.124 0.000 1.120 114 R CA 1.137 57.104 56.100 -0.223 0.000 0.967 114 R CB -1.216 28.846 30.300 -0.398 0.000 0.862 114 R HN 0.295 nan 8.270 nan 0.000 0.436 115 A N 1.410 124.189 122.820 -0.069 0.000 1.883 115 A HA -0.183 4.138 4.320 0.001 0.000 0.217 115 A C 2.266 179.761 177.584 -0.148 0.000 1.186 115 A CA 1.659 53.687 52.037 -0.014 0.000 0.624 115 A CB -0.529 18.557 19.000 0.142 0.000 0.822 115 A HN 0.298 nan 8.150 nan 0.000 0.444 116 M N -0.981 118.469 119.600 -0.250 0.000 2.108 116 M HA -0.282 4.198 4.480 0.001 0.000 0.261 116 M C 2.375 178.481 176.300 -0.324 0.000 1.066 116 M CA 2.362 57.279 55.300 -0.638 0.000 1.107 116 M CB -0.242 32.143 32.600 -0.359 0.000 1.356 116 M HN 0.607 nan 8.290 nan 0.000 0.406 117 Q N 0.205 119.918 119.800 -0.147 0.000 2.124 117 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 117 Q C 1.929 177.886 176.000 -0.072 0.000 0.977 117 Q CA 1.588 57.342 55.803 -0.081 0.000 0.850 117 Q CB -0.183 28.520 28.738 -0.058 0.000 0.901 117 Q HN 0.611 nan 8.270 nan 0.000 0.429 118 L N -0.446 120.726 121.223 -0.086 0.000 2.265 118 L HA -0.170 4.170 4.340 0.001 0.000 0.215 118 L C 2.203 179.045 176.870 -0.047 0.000 1.117 118 L CA 0.392 55.200 54.840 -0.054 0.000 0.782 118 L CB -0.279 41.755 42.059 -0.042 0.000 0.914 118 L HN 0.142 nan 8.230 nan 0.000 0.441 119 V N -0.600 119.250 119.914 -0.106 0.000 2.343 119 V HA -0.266 3.854 4.120 0.001 0.000 0.247 119 V C 2.435 178.581 176.094 0.086 0.000 1.051 119 V CA 2.084 64.334 62.300 -0.084 0.000 1.036 119 V CB -0.369 31.285 31.823 -0.281 0.000 0.654 119 V HN 0.472 nan 8.190 nan 0.000 0.451 120 S N -0.371 115.424 115.700 0.159 0.000 2.469 120 S HA -0.227 4.243 4.470 0.001 0.000 0.238 120 S C 1.616 176.250 174.600 0.057 0.000 0.998 120 S CA 1.038 59.390 58.200 0.252 0.000 0.957 120 S CB -0.297 62.946 63.200 0.073 0.000 0.764 120 S HN 0.719 nan 8.310 nan 0.000 0.514 121 Q N 0.050 119.870 119.800 0.033 0.000 2.280 121 Q HA 0.341 4.681 4.340 0.001 0.000 0.201 121 Q C 1.356 177.369 176.000 0.022 0.000 0.890 121 Q CA -0.083 55.725 55.803 0.008 0.000 0.947 121 Q CB -0.049 28.687 28.738 -0.005 0.000 1.081 121 Q HN 0.472 nan 8.270 nan 0.000 0.502 122 L N -0.771 120.482 121.223 0.049 0.000 2.209 122 L HA 0.074 4.414 4.340 0.001 0.000 0.207 122 L C 1.066 177.965 176.870 0.049 0.000 1.094 122 L CA 0.770 55.637 54.840 0.046 0.000 0.790 122 L CB 0.485 42.575 42.059 0.052 0.000 0.932 122 L HN 0.049 nan 8.230 nan 0.000 0.447 123 T N -2.514 112.082 114.554 0.069 0.000 2.821 123 T HA 0.263 4.613 4.350 0.001 0.000 0.306 123 T C 0.428 175.142 174.700 0.024 0.000 1.313 123 T CA 0.023 62.156 62.100 0.055 0.000 1.012 123 T CB 1.641 70.560 68.868 0.084 0.000 1.298 123 T HN 0.114 nan 8.240 nan 0.000 0.502 124 T N -0.273 114.279 114.554 -0.003 0.000 2.985 124 T HA 0.345 4.695 4.350 0.001 0.000 0.254 124 T C 0.271 174.955 174.700 -0.026 0.000 1.021 124 T CA -0.242 61.828 62.100 -0.050 0.000 0.957 124 T CB -0.044 68.795 68.868 -0.049 0.000 1.047 124 T HN 0.386 nan 8.240 nan 0.000 0.511 125 K N 3.218 123.630 120.400 0.020 0.000 2.412 125 K HA 0.174 4.494 4.320 0.001 0.000 0.284 125 K C 1.269 177.914 176.600 0.075 0.000 1.046 125 K CA -0.063 56.246 56.287 0.038 0.000 0.999 125 K CB 0.622 33.149 32.500 0.045 0.000 0.941 125 K HN 0.539 nan 8.250 nan 0.000 0.474 126 E N 3.770 124.004 120.200 0.057 0.000 2.058 126 E HA -0.202 4.148 4.350 0.001 0.000 0.194 126 E C -1.019 175.676 176.600 0.159 0.000 0.997 126 E CA 0.941 57.396 56.400 0.092 0.000 0.801 126 E CB -0.966 28.762 29.700 0.047 0.000 0.746 126 E HN 0.410 nan 8.360 nan 0.000 0.450 127 P HA -0.144 nan 4.420 nan 0.000 0.213 127 P C 1.709 179.093 177.300 0.139 0.000 1.170 127 P CA 0.683 63.860 63.100 0.129 0.000 0.893 127 P CB -0.068 31.678 31.700 0.078 0.000 0.784 128 L N -1.296 119.994 121.223 0.112 0.000 2.043 128 L HA -0.214 4.126 4.340 0.001 0.000 0.212 128 L C 2.428 179.377 176.870 0.133 0.000 1.075 128 L CA 1.832 56.730 54.840 0.097 0.000 0.752 128 L CB -1.600 40.509 42.059 0.082 0.000 0.891 128 L HN -0.074 nan 8.230 nan 0.000 0.432 129 Y N -0.583 119.746 120.300 0.049 0.000 2.181 129 Y HA -0.314 4.236 4.550 0.001 0.000 0.288 129 Y C 2.728 178.686 175.900 0.097 0.000 1.146 129 Y CA 2.245 60.371 58.100 0.044 0.000 1.164 129 Y CB -0.618 37.851 38.460 0.016 0.000 0.982 129 Y HN 0.498 nan 8.280 nan 0.000 0.515 130 H N -0.479 118.580 119.070 -0.019 0.000 2.353 130 H HA -0.162 4.394 4.556 0.001 0.000 0.300 130 H C 1.638 176.882 175.328 -0.141 0.000 1.090 130 H CA 1.189 57.170 56.048 -0.112 0.000 1.327 130 H CB 0.126 29.896 29.762 0.014 0.000 1.383 130 H HN 0.379 nan 8.280 nan 0.000 0.508 131 N N 0.676 119.374 118.700 -0.003 0.000 2.188 131 N HA -0.124 4.616 4.740 0.001 0.000 0.184 131 N C 2.109 177.581 175.510 -0.063 0.000 1.018 131 N CA 0.783 53.792 53.050 -0.070 0.000 0.858 131 N CB -0.281 38.183 38.487 -0.038 0.000 0.989 131 N HN 0.406 nan 8.380 nan 0.000 0.426 132 L N 0.473 121.646 121.223 -0.083 0.000 2.093 132 L HA -0.070 4.270 4.340 0.001 0.000 0.208 132 L C 2.010 178.813 176.870 -0.113 0.000 1.085 132 L CA 0.646 55.437 54.840 -0.083 0.000 0.755 132 L CB -0.321 41.688 42.059 -0.083 0.000 0.904 132 L HN 0.075 nan 8.230 nan 0.000 0.435 133 I N -0.128 120.290 120.570 -0.253 0.000 2.202 133 I HA -0.220 3.951 4.170 0.001 0.000 0.242 133 I C 2.558 178.678 176.117 0.004 0.000 1.091 133 I CA 1.643 62.823 61.300 -0.200 0.000 1.368 133 I CB -1.425 36.366 38.000 -0.348 0.000 1.058 133 I HN 0.247 nan 8.210 nan 0.000 0.410 134 T N 1.493 116.043 114.554 -0.008 0.000 2.759 134 T HA -0.117 4.233 4.350 0.001 0.000 0.269 134 T C 2.085 176.791 174.700 0.009 0.000 1.042 134 T CA 1.197 63.296 62.100 -0.002 0.000 1.140 134 T CB -0.231 68.590 68.868 -0.078 0.000 0.864 134 T HN 0.206 nan 8.240 nan 0.000 0.455 135 I N 0.226 120.803 120.570 0.011 0.000 2.142 135 I HA -0.138 4.033 4.170 0.001 0.000 0.240 135 I C 2.078 178.222 176.117 0.046 0.000 1.078 135 I CA 1.386 62.697 61.300 0.019 0.000 1.343 135 I CB -0.352 37.661 38.000 0.022 0.000 1.046 135 I HN 0.173 nan 8.210 nan 0.000 0.405 136 F N 1.939 121.841 119.950 -0.080 0.000 2.046 136 F HA -0.338 4.190 4.527 0.001 0.000 0.297 136 F C 2.454 178.199 175.800 -0.092 0.000 1.123 136 F CA 2.141 60.087 58.000 -0.089 0.000 1.199 136 F CB -0.506 38.436 39.000 -0.097 0.000 0.972 136 F HN 0.065 nan 8.300 nan 0.000 0.474 137 N N 0.811 119.604 118.700 0.156 0.000 2.036 137 N HA -0.245 4.496 4.740 0.001 0.000 0.195 137 N C 1.799 177.254 175.510 -0.093 0.000 1.037 137 N CA 2.238 55.303 53.050 0.024 0.000 0.855 137 N CB -0.479 38.062 38.487 0.090 0.000 1.033 137 N HN 0.548 nan 8.380 nan 0.000 0.423 138 E N -0.173 119.991 120.200 -0.059 0.000 2.085 138 E HA -0.162 4.189 4.350 0.001 0.000 0.194 138 E C 1.612 178.151 176.600 -0.102 0.000 0.994 138 E CA 0.961 57.321 56.400 -0.067 0.000 0.801 138 E CB -0.019 29.654 29.700 -0.044 0.000 0.743 138 E HN 0.415 nan 8.360 nan 0.000 0.453 139 E N 0.411 120.529 120.200 -0.137 0.000 2.216 139 E HA -0.069 4.281 4.350 0.001 0.000 0.192 139 E C 2.210 178.679 176.600 -0.217 0.000 0.988 139 E CA 0.424 56.730 56.400 -0.156 0.000 0.834 139 E CB 0.014 29.628 29.700 -0.143 0.000 0.772 139 E HN 0.336 nan 8.360 nan 0.000 0.479 140 L N 0.514 121.542 121.223 -0.324 0.000 2.109 140 L HA -0.100 4.240 4.340 0.001 0.000 0.207 140 L C 2.397 179.212 176.870 -0.092 0.000 1.086 140 L CA 0.568 55.217 54.840 -0.318 0.000 0.760 140 L CB -0.355 41.371 42.059 -0.556 0.000 0.910 140 L HN 0.109 nan 8.230 nan 0.000 0.437 141 I N 0.526 121.023 120.570 -0.121 0.000 2.127 141 I HA -0.296 3.874 4.170 0.001 0.000 0.241 141 I C 2.253 178.347 176.117 -0.038 0.000 1.075 141 I CA 1.548 62.807 61.300 -0.069 0.000 1.334 141 I CB -1.024 36.933 38.000 -0.072 0.000 1.040 141 I HN 0.384 nan 8.210 nan 0.000 0.405 142 N N 0.906 119.565 118.700 -0.067 0.000 2.069 142 N HA -0.165 4.576 4.740 0.001 0.000 0.191 142 N C 1.804 177.265 175.510 -0.082 0.000 1.031 142 N CA 0.997 54.006 53.050 -0.068 0.000 0.852 142 N CB -0.560 37.885 38.487 -0.070 0.000 1.018 142 N HN 0.143 nan 8.380 nan 0.000 0.423 143 L N 1.458 122.613 121.223 -0.113 0.000 2.013 143 L HA -0.192 4.148 4.340 0.001 0.000 0.212 143 L C 2.193 178.936 176.870 -0.212 0.000 1.073 143 L CA 1.713 56.443 54.840 -0.183 0.000 0.753 143 L CB -1.494 40.400 42.059 -0.276 0.000 0.890 143 L HN 0.405 nan 8.230 nan 0.000 0.432 144 H N -0.877 118.109 119.070 -0.140 0.000 2.389 144 H HA -0.058 4.499 4.556 0.001 0.000 0.299 144 H C 2.424 177.691 175.328 -0.102 0.000 1.081 144 H CA 1.179 57.163 56.048 -0.107 0.000 1.345 144 H CB 0.241 29.943 29.762 -0.099 0.000 1.393 144 H HN 0.327 nan 8.280 nan 0.000 0.520 145 R N -0.011 120.491 120.500 0.002 0.000 2.073 145 R HA -0.098 4.243 4.340 0.001 0.000 0.234 145 R C 2.702 178.928 176.300 -0.123 0.000 1.134 145 R CA 1.093 57.156 56.100 -0.062 0.000 0.952 145 R CB -0.490 29.768 30.300 -0.069 0.000 0.850 145 R HN 0.273 nan 8.270 nan 0.000 0.433 146 G N 0.541 109.264 108.800 -0.129 0.000 2.421 146 G HA2 -0.349 3.612 3.960 0.001 0.000 0.216 146 G HA3 -0.349 3.612 3.960 0.001 0.000 0.216 146 G C 1.373 176.162 174.900 -0.184 0.000 1.171 146 G CA 0.819 45.819 45.100 -0.167 0.000 0.775 146 G HN 0.271 nan 8.290 nan 0.000 0.543 147 Q N 0.651 120.359 119.800 -0.154 0.000 2.124 147 Q HA 0.056 4.397 4.340 0.001 0.000 0.202 147 Q C 2.523 178.455 176.000 -0.113 0.000 0.977 147 Q CA 2.095 57.818 55.803 -0.133 0.000 0.850 147 Q CB -0.916 27.725 28.738 -0.160 0.000 0.901 147 Q HN 0.316 nan 8.270 nan 0.000 0.429 148 G N 0.443 109.183 108.800 -0.099 0.000 2.418 148 G HA2 -0.240 3.720 3.960 0.001 0.000 0.217 148 G HA3 -0.240 3.720 3.960 0.001 0.000 0.217 148 G C 1.299 176.118 174.900 -0.135 0.000 1.158 148 G CA 0.904 45.964 45.100 -0.068 0.000 0.771 148 G HN 0.402 nan 8.290 nan 0.000 0.545 149 L N 0.764 121.807 121.223 -0.300 0.000 2.093 149 L HA 0.065 4.405 4.340 0.001 0.000 0.208 149 L C 2.213 178.640 176.870 -0.738 0.000 1.085 149 L CA 2.116 56.587 54.840 -0.615 0.000 0.755 149 L CB -0.528 41.062 42.059 -0.782 0.000 0.904 149 L HN 0.189 nan 8.230 nan 0.000 0.435 150 D N -0.590 119.542 120.400 -0.447 0.000 2.097 150 D HA -0.203 4.437 4.640 0.001 0.000 0.195 150 D C 2.243 178.552 176.300 0.017 0.000 0.989 150 D CA 1.547 55.445 54.000 -0.169 0.000 0.827 150 D CB -0.070 40.686 40.800 -0.073 0.000 0.966 150 D HN 0.427 nan 8.370 nan 0.000 0.456 151 I N -0.490 120.078 120.570 -0.004 0.000 2.226 151 I HA -0.266 3.905 4.170 0.001 0.000 0.245 151 I C 2.072 178.271 176.117 0.137 0.000 1.100 151 I CA 0.881 62.219 61.300 0.063 0.000 1.374 151 I CB -0.315 37.711 38.000 0.043 0.000 1.057 151 I HN 0.121 nan 8.210 nan 0.000 0.413 152 Y N 0.843 121.147 120.300 0.008 0.000 2.145 152 Y HA -0.298 4.252 4.550 0.001 0.000 0.286 152 Y C 2.321 178.404 175.900 0.304 0.000 1.145 152 Y CA 1.729 59.906 58.100 0.128 0.000 1.148 152 Y CB -0.198 38.202 38.460 -0.101 0.000 0.981 152 Y HN 0.106 nan 8.280 nan 0.000 0.507 153 W N 0.766 122.276 121.300 0.350 0.000 2.335 153 W HA -0.193 4.467 4.660 0.000 0.000 0.311 153 W C 2.745 179.352 176.519 0.146 0.000 1.213 153 W CA 1.695 59.193 57.345 0.255 0.000 1.274 153 W CB -1.303 28.268 29.460 0.187 0.000 1.148 153 W HN 0.138 nan 8.180 nan 0.000 0.498 154 R N 0.490 121.203 120.500 0.354 0.000 2.073 154 R HA -0.161 4.180 4.340 0.001 0.000 0.234 154 R C 1.510 177.871 176.300 0.102 0.000 1.134 154 R CA 2.131 58.346 56.100 0.191 0.000 0.952 154 R CB -0.499 29.886 30.300 0.142 0.000 0.850 154 R HN -0.044 nan 8.270 nan 0.000 0.433 155 D N -0.830 119.613 120.400 0.070 0.000 2.317 155 D HA -0.076 4.565 4.640 0.001 0.000 0.211 155 D C 0.880 177.041 176.300 -0.232 0.000 0.966 155 D CA 0.868 54.823 54.000 -0.075 0.000 0.876 155 D CB 0.095 40.834 40.800 -0.102 0.000 0.927 155 D HN 0.262 nan 8.370 nan 0.000 0.519 156 F N -0.013 119.814 119.950 -0.206 0.000 2.678 156 F HA 0.192 4.720 4.527 0.001 0.000 0.305 156 F C 0.730 176.500 175.800 -0.051 0.000 1.090 156 F CA -0.730 57.145 58.000 -0.207 0.000 1.272 156 F CB 0.386 39.121 39.000 -0.441 0.000 1.060 156 F HN -0.169 nan 8.300 nan 0.000 0.576 157 L N 3.811 125.113 121.223 0.131 0.000 2.559 157 L HA 0.038 4.378 4.340 0.001 0.000 0.282 157 L C -1.626 175.272 176.870 0.045 0.000 1.232 157 L CA -0.696 54.201 54.840 0.095 0.000 0.885 157 L CB 0.244 42.340 42.059 0.062 0.000 1.131 157 L HN -0.138 nan 8.230 nan 0.000 0.498 158 P HA 0.052 nan 4.420 nan 0.000 0.243 158 P C 0.434 177.789 177.300 0.091 0.000 1.672 158 P CA -0.079 63.054 63.100 0.056 0.000 1.000 158 P CB 0.285 32.004 31.700 0.032 0.000 1.562 159 E N 0.772 121.059 120.200 0.146 0.000 2.051 159 E HA -0.087 4.263 4.350 0.001 0.000 0.192 159 E C 0.124 176.810 176.600 0.143 0.000 0.991 159 E CA 0.942 57.444 56.400 0.170 0.000 0.799 159 E CB 0.041 29.905 29.700 0.273 0.000 0.748 159 E HN 0.292 nan 8.360 nan 0.000 0.449 160 I N 1.333 122.000 120.570 0.161 0.000 2.498 160 I HA 0.322 4.492 4.170 0.001 0.000 0.290 160 I C -0.618 175.463 176.117 -0.060 0.000 1.032 160 I CA -0.680 60.666 61.300 0.076 0.000 1.073 160 I CB 2.118 40.222 38.000 0.173 0.000 1.251 160 I HN 0.002 nan 8.210 nan 0.000 0.426 161 I N 7.819 128.315 120.570 -0.124 0.000 2.355 161 I HA 0.336 4.506 4.170 0.001 0.000 0.288 161 I C -2.049 173.861 176.117 -0.345 0.000 0.999 161 I CA -1.737 59.443 61.300 -0.199 0.000 1.163 161 I CB 1.784 39.734 38.000 -0.083 0.000 1.316 161 I HN 0.304 nan 8.210 nan 0.000 0.454 162 P HA 0.193 nan 4.420 nan 0.000 0.276 162 P C -0.288 176.798 177.300 -0.355 0.000 1.244 162 P CA -0.218 62.484 63.100 -0.662 0.000 0.801 162 P CB 0.927 31.777 31.700 -1.416 0.000 1.006 163 T N -2.511 111.901 114.554 -0.236 0.000 2.862 163 T HA 0.120 4.471 4.350 0.001 0.000 0.276 163 T C 1.316 175.953 174.700 -0.104 0.000 0.974 163 T CA -0.401 61.610 62.100 -0.148 0.000 0.966 163 T CB 0.747 69.568 68.868 -0.078 0.000 1.072 163 T HN 0.490 nan 8.240 nan 0.000 0.538 164 Q N -0.197 119.547 119.800 -0.093 0.000 2.124 164 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 164 Q C 2.163 178.245 176.000 0.136 0.000 0.977 164 Q CA 1.836 57.611 55.803 -0.047 0.000 0.850 164 Q CB -0.137 28.564 28.738 -0.061 0.000 0.901 164 Q HN 0.907 nan 8.270 nan 0.000 0.429 165 E N -0.161 120.107 120.200 0.114 0.000 2.106 165 E HA -0.205 4.145 4.350 0.001 0.000 0.192 165 E C 1.961 178.668 176.600 0.179 0.000 0.984 165 E CA 1.140 57.632 56.400 0.152 0.000 0.806 165 E CB -0.056 29.709 29.700 0.108 0.000 0.750 165 E HN 0.432 nan 8.360 nan 0.000 0.458 166 M N -0.285 119.407 119.600 0.154 0.000 2.117 166 M HA -0.152 4.329 4.480 0.001 0.000 0.262 166 M C 2.222 178.771 176.300 0.415 0.000 1.065 166 M CA 1.554 56.998 55.300 0.241 0.000 1.114 166 M CB -0.438 32.246 32.600 0.140 0.000 1.361 166 M HN 0.237 nan 8.290 nan 0.000 0.408 167 Y N 1.228 121.651 120.300 0.205 0.000 2.128 167 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 167 Y C 1.890 177.955 175.900 0.275 0.000 1.154 167 Y CA 1.706 59.988 58.100 0.303 0.000 1.149 167 Y CB -0.196 38.350 38.460 0.144 0.000 0.976 167 Y HN 0.078 nan 8.280 nan 0.000 0.505 168 L N 0.234 121.695 121.223 0.397 0.000 2.093 168 L HA -0.244 4.096 4.340 0.001 0.000 0.208 168 L C 2.107 179.044 176.870 0.111 0.000 1.085 168 L CA 1.230 56.228 54.840 0.263 0.000 0.755 168 L CB -0.628 41.614 42.059 0.305 0.000 0.904 168 L HN 0.301 nan 8.230 nan 0.000 0.435 169 N N -0.293 118.484 118.700 0.127 0.000 2.188 169 N HA -0.188 4.552 4.740 0.001 0.000 0.184 169 N C 1.827 177.346 175.510 0.015 0.000 1.018 169 N CA 1.127 54.221 53.050 0.072 0.000 0.858 169 N CB -0.230 38.312 38.487 0.090 0.000 0.989 169 N HN 0.269 nan 8.380 nan 0.000 0.426 170 M N 0.870 120.480 119.600 0.017 0.000 2.117 170 M HA -0.070 4.411 4.480 0.001 0.000 0.262 170 M C 1.623 177.832 176.300 -0.151 0.000 1.065 170 M CA 1.161 56.394 55.300 -0.111 0.000 1.114 170 M CB -0.413 32.093 32.600 -0.155 0.000 1.361 170 M HN -0.132 nan 8.290 nan 0.000 0.408 171 V N 0.954 120.750 119.914 -0.197 0.000 2.407 171 V HA -0.301 3.820 4.120 0.001 0.000 0.248 171 V C 2.710 178.768 176.094 -0.059 0.000 1.055 171 V CA 1.396 63.598 62.300 -0.162 0.000 1.049 171 V CB -0.682 31.023 31.823 -0.198 0.000 0.662 171 V HN 0.471 nan 8.190 nan 0.000 0.455 172 M N -0.298 119.280 119.600 -0.037 0.000 2.202 172 M HA -0.168 4.312 4.480 0.001 0.000 0.262 172 M C 1.987 178.270 176.300 -0.029 0.000 1.063 172 M CA 1.631 56.919 55.300 -0.020 0.000 1.097 172 M CB -1.253 31.341 32.600 -0.009 0.000 1.382 172 M HN 0.455 nan 8.290 nan 0.000 0.413 173 N N -0.142 118.527 118.700 -0.051 0.000 2.182 173 N HA -0.087 4.653 4.740 0.001 0.000 0.186 173 N C 1.685 177.150 175.510 -0.075 0.000 1.036 173 N CA 0.945 53.956 53.050 -0.065 0.000 0.850 173 N CB -0.252 38.185 38.487 -0.084 0.000 1.010 173 N HN 0.325 nan 8.380 nan 0.000 0.432 174 K N 0.363 120.710 120.400 -0.089 0.000 2.009 174 K HA -0.075 4.246 4.320 0.001 0.000 0.210 174 K C 1.427 177.999 176.600 -0.046 0.000 1.049 174 K CA 1.743 57.976 56.287 -0.089 0.000 0.929 174 K CB 0.036 32.480 32.500 -0.093 0.000 0.714 174 K HN 0.114 nan 8.250 nan 0.000 0.440 175 T N -1.136 113.425 114.554 0.011 0.000 3.039 175 T HA 0.077 4.428 4.350 0.001 0.000 0.250 175 T C 1.632 176.435 174.700 0.171 0.000 1.052 175 T CA 0.531 62.692 62.100 0.102 0.000 1.125 175 T CB 0.309 69.291 68.868 0.189 0.000 0.908 175 T HN 0.437 nan 8.240 nan 0.000 0.473 176 G N 1.395 110.250 108.800 0.091 0.000 2.422 176 G HA2 -0.025 3.935 3.960 0.001 0.000 0.218 176 G HA3 -0.025 3.935 3.960 0.001 0.000 0.218 176 G C 1.675 176.620 174.900 0.074 0.000 1.146 176 G CA 0.916 46.072 45.100 0.093 0.000 0.769 176 G HN 0.528 nan 8.290 nan 0.000 0.547 177 G N 0.954 109.751 108.800 -0.004 0.000 2.514 177 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 177 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 177 G C 1.722 176.572 174.900 -0.084 0.000 1.198 177 G CA 0.790 45.855 45.100 -0.058 0.000 0.780 177 G HN 0.376 nan 8.290 nan 0.000 0.565 178 L N -0.876 120.264 121.223 -0.139 0.000 2.131 178 L HA 0.001 4.341 4.340 0.001 0.000 0.210 178 L C 2.773 179.504 176.870 -0.232 0.000 1.092 178 L CA 0.997 55.703 54.840 -0.223 0.000 0.759 178 L CB -0.265 41.607 42.059 -0.312 0.000 0.903 178 L HN 0.192 nan 8.230 nan 0.000 0.435 179 F N 0.080 119.977 119.950 -0.089 0.000 2.084 179 F HA -0.167 4.360 4.527 0.000 0.000 0.296 179 F C 2.754 178.529 175.800 -0.042 0.000 1.111 179 F CA 1.357 59.313 58.000 -0.073 0.000 1.224 179 F CB -0.447 38.495 39.000 -0.096 0.000 0.991 179 F HN -0.073 nan 8.300 nan 0.000 0.471 180 R N -0.297 120.288 120.500 0.142 0.000 2.120 180 R HA -0.157 4.184 4.340 0.001 0.000 0.234 180 R C 2.093 178.414 176.300 0.035 0.000 1.123 180 R CA 1.061 57.206 56.100 0.074 0.000 0.975 180 R CB -0.780 29.543 30.300 0.038 0.000 0.866 180 R HN 0.220 nan 8.270 nan 0.000 0.446 181 L N 0.923 122.142 121.223 -0.006 0.000 2.012 181 L HA -0.157 4.183 4.340 0.001 0.000 0.210 181 L C 1.803 178.679 176.870 0.010 0.000 1.073 181 L CA 2.031 56.859 54.840 -0.021 0.000 0.748 181 L CB -1.027 40.985 42.059 -0.078 0.000 0.891 181 L HN 0.064 nan 8.230 nan 0.000 0.431 182 T N 0.018 114.575 114.554 0.005 0.000 2.708 182 T HA -0.204 4.147 4.350 0.001 0.000 0.266 182 T C 1.860 176.591 174.700 0.051 0.000 1.037 182 T CA 1.819 63.932 62.100 0.023 0.000 1.146 182 T CB -0.498 68.377 68.868 0.011 0.000 0.865 182 T HN 0.319 nan 8.240 nan 0.000 0.435 183 L N 1.048 122.316 121.223 0.076 0.000 2.056 183 L HA 0.012 4.352 4.340 0.001 0.000 0.207 183 L C 2.536 179.445 176.870 0.064 0.000 1.078 183 L CA 1.659 56.551 54.840 0.087 0.000 0.749 183 L CB -0.378 41.754 42.059 0.121 0.000 0.901 183 L HN 0.068 nan 8.230 nan 0.000 0.433 184 R N -0.870 119.661 120.500 0.053 0.000 2.096 184 R HA -0.122 4.218 4.340 0.001 0.000 0.235 184 R C 2.259 178.580 176.300 0.035 0.000 1.127 184 R CA 1.583 57.707 56.100 0.040 0.000 0.968 184 R CB -0.526 29.791 30.300 0.028 0.000 0.861 184 R HN 0.385 nan 8.270 nan 0.000 0.440 185 L N 0.225 121.470 121.223 0.037 0.000 1.994 185 L HA -0.196 4.144 4.340 0.001 0.000 0.208 185 L C 2.617 179.507 176.870 0.033 0.000 1.071 185 L CA 1.483 56.345 54.840 0.035 0.000 0.745 185 L CB -0.366 41.718 42.059 0.042 0.000 0.892 185 L HN 0.238 nan 8.230 nan 0.000 0.431 186 M N -0.710 118.913 119.600 0.037 0.000 2.108 186 M HA -0.239 4.242 4.480 0.001 0.000 0.261 186 M C 2.124 178.443 176.300 0.031 0.000 1.066 186 M CA 1.766 57.087 55.300 0.035 0.000 1.107 186 M CB -0.452 32.172 32.600 0.040 0.000 1.356 186 M HN 0.234 nan 8.290 nan 0.000 0.406 187 E N 0.144 120.365 120.200 0.035 0.000 2.150 187 E HA -0.135 4.215 4.350 0.001 0.000 0.193 187 E C 2.002 178.616 176.600 0.025 0.000 0.985 187 E CA 1.127 57.545 56.400 0.031 0.000 0.814 187 E CB -0.094 29.629 29.700 0.039 0.000 0.752 187 E HN 0.513 nan 8.360 nan 0.000 0.466 188 A N 0.688 123.523 122.820 0.025 0.000 2.016 188 A HA -0.038 4.282 4.320 0.001 0.000 0.217 188 A C 2.040 179.637 177.584 0.022 0.000 1.162 188 A CA 0.653 52.703 52.037 0.021 0.000 0.662 188 A CB -0.171 18.840 19.000 0.018 0.000 0.812 188 A HN 0.117 nan 8.150 nan 0.000 0.450 189 L N -0.794 120.443 121.223 0.024 0.000 2.375 189 L HA 0.070 4.410 4.340 0.001 0.000 0.215 189 L C 1.332 178.213 176.870 0.019 0.000 1.108 189 L CA 0.009 54.863 54.840 0.024 0.000 0.830 189 L CB -0.148 41.926 42.059 0.025 0.000 0.959 189 L HN 0.298 nan 8.230 nan 0.000 0.457 190 S N 1.369 117.079 115.700 0.017 0.000 2.626 190 S HA -0.002 4.469 4.470 0.001 0.000 0.303 190 S C -1.212 173.393 174.600 0.009 0.000 1.256 190 S CA -0.846 57.361 58.200 0.011 0.000 1.069 190 S CB 0.508 63.714 63.200 0.009 0.000 0.807 190 S HN 0.124 nan 8.310 nan 0.000 0.500 191 P HA 0.192 nan 4.420 nan 0.000 0.261 191 P C -0.144 177.157 177.300 0.001 0.000 1.268 191 P CA -0.180 62.923 63.100 0.005 0.000 0.833 191 P CB 0.287 31.990 31.700 0.005 0.000 1.231 198 S N 0.657 116.509 115.700 0.252 0.000 2.573 198 S HA 0.134 4.604 4.470 0.001 0.000 0.277 198 S C 0.702 175.478 174.600 0.294 0.000 1.346 198 S CA -0.490 57.826 58.200 0.193 0.000 1.034 198 S CB 0.106 63.382 63.200 0.127 0.000 0.879 198 S HN 0.595 nan 8.310 nan 0.000 0.528 199 L N 4.422 125.776 121.223 0.218 0.000 2.653 199 L HA 0.148 4.488 4.340 0.001 0.000 0.231 199 L C 1.644 178.653 176.870 0.232 0.000 1.153 199 L CA -0.122 54.873 54.840 0.257 0.000 0.933 199 L CB -0.005 42.172 42.059 0.198 0.000 1.175 199 L HN 0.556 nan 8.230 nan 0.000 0.473 200 V N 1.115 121.122 119.914 0.155 0.000 2.287 200 V HA -0.176 3.944 4.120 0.001 0.000 0.248 200 V C -0.175 175.957 176.094 0.062 0.000 1.053 200 V CA 2.048 64.409 62.300 0.101 0.000 1.027 200 V CB -1.117 30.747 31.823 0.068 0.000 0.646 200 V HN 0.357 nan 8.190 nan 0.000 0.447 201 P HA -0.203 nan 4.420 nan 0.000 0.216 201 P C 1.699 178.945 177.300 -0.090 0.000 1.150 201 P CA 1.564 64.648 63.100 -0.027 0.000 0.843 201 P CB -0.125 31.580 31.700 0.009 0.000 0.787 202 F N -0.345 119.553 119.950 -0.087 0.000 2.146 202 F HA -0.127 4.400 4.527 0.001 0.000 0.298 202 F C 1.943 177.676 175.800 -0.111 0.000 1.096 202 F CA 1.135 59.078 58.000 -0.095 0.000 1.275 202 F CB -0.767 38.249 39.000 0.025 0.000 1.008 202 F HN -0.246 nan 8.300 nan 0.000 0.480 203 I N 0.973 121.477 120.570 -0.110 0.000 2.394 203 I HA -0.246 3.924 4.170 0.001 0.000 0.251 203 I C 1.931 177.853 176.117 -0.324 0.000 1.136 203 I CA 1.432 62.601 61.300 -0.218 0.000 1.425 203 I CB -0.878 37.164 38.000 0.070 0.000 1.079 203 I HN 0.195 nan 8.210 nan 0.000 0.425 204 N N -0.229 118.342 118.700 -0.216 0.000 2.120 204 N HA -0.177 4.563 4.740 0.001 0.000 0.188 204 N C 1.825 177.165 175.510 -0.282 0.000 1.024 204 N CA 0.854 53.789 53.050 -0.192 0.000 0.852 204 N CB -0.131 38.282 38.487 -0.123 0.000 1.003 204 N HN 0.244 nan 8.380 nan 0.000 0.424 205 L N 0.954 121.953 121.223 -0.373 0.000 2.093 205 L HA -0.061 4.279 4.340 0.001 0.000 0.208 205 L C 2.065 178.669 176.870 -0.444 0.000 1.085 205 L CA 1.109 55.719 54.840 -0.383 0.000 0.755 205 L CB -0.645 41.142 42.059 -0.452 0.000 0.904 205 L HN 0.256 nan 8.230 nan 0.000 0.435 206 L N 0.269 121.095 121.223 -0.660 0.000 2.017 206 L HA -0.089 4.251 4.340 0.001 0.000 0.208 206 L C 2.436 178.906 176.870 -0.666 0.000 1.073 206 L CA 2.175 56.592 54.840 -0.705 0.000 0.745 206 L CB -1.204 40.313 42.059 -0.904 0.000 0.894 206 L HN 0.231 nan 8.230 nan 0.000 0.432 207 G N -0.534 107.797 108.800 -0.782 0.000 2.418 207 G HA2 -0.246 3.714 3.960 0.001 0.000 0.217 207 G HA3 -0.246 3.714 3.960 0.001 0.000 0.217 207 G C 1.642 176.489 174.900 -0.089 0.000 1.158 207 G CA 1.156 45.955 45.100 -0.502 0.000 0.771 207 G HN 0.470 nan 8.290 nan 0.000 0.545 208 I N 0.494 121.000 120.570 -0.107 0.000 2.179 208 I HA -0.123 4.047 4.170 0.001 0.000 0.242 208 I C 2.657 178.775 176.117 0.001 0.000 1.088 208 I CA 0.777 62.074 61.300 -0.005 0.000 1.357 208 I CB -0.203 37.795 38.000 -0.002 0.000 1.051 208 I HN 0.136 nan 8.210 nan 0.000 0.409 209 I N -0.258 120.267 120.570 -0.075 0.000 2.208 209 I HA -0.354 3.816 4.170 0.001 0.000 0.245 209 I C 2.630 178.730 176.117 -0.028 0.000 1.097 209 I CA 1.667 62.920 61.300 -0.077 0.000 1.363 209 I CB -0.499 37.427 38.000 -0.124 0.000 1.051 209 I HN 0.218 nan 8.210 nan 0.000 0.413 210 Y N 1.582 121.815 120.300 -0.112 0.000 2.114 210 Y HA -0.390 4.161 4.550 0.001 0.000 0.282 210 Y C 2.731 178.662 175.900 0.052 0.000 1.165 210 Y CA 2.250 60.340 58.100 -0.016 0.000 1.148 210 Y CB -0.231 38.246 38.460 0.028 0.000 0.972 210 Y HN 0.124 nan 8.280 nan 0.000 0.504 211 Q N 0.538 120.467 119.800 0.215 0.000 2.079 211 Q HA -0.117 4.223 4.340 0.001 0.000 0.200 211 Q C 2.078 178.143 176.000 0.108 0.000 0.974 211 Q CA 2.202 58.110 55.803 0.174 0.000 0.840 211 Q CB -0.484 28.395 28.738 0.234 0.000 0.898 211 Q HN 0.694 nan 8.270 nan 0.000 0.430 212 I N -0.131 120.482 120.570 0.073 0.000 2.286 212 I HA -0.263 3.907 4.170 0.001 0.000 0.248 212 I C 2.541 178.637 176.117 -0.035 0.000 1.115 212 I CA 1.326 62.605 61.300 -0.035 0.000 1.392 212 I CB -0.305 37.496 38.000 -0.331 0.000 1.065 212 I HN 0.197 nan 8.210 nan 0.000 0.418 213 R N 0.898 121.352 120.500 -0.077 0.000 2.115 213 R HA -0.215 4.125 4.340 0.001 0.000 0.230 213 R C 1.948 178.238 176.300 -0.017 0.000 1.111 213 R CA 1.933 58.008 56.100 -0.042 0.000 0.976 213 R CB -0.183 30.056 30.300 -0.101 0.000 0.870 213 R HN 0.289 nan 8.270 nan 0.000 0.445 214 D N 0.418 120.738 120.400 -0.134 0.000 2.097 214 D HA -0.169 4.472 4.640 0.001 0.000 0.195 214 D C 1.194 177.505 176.300 0.019 0.000 0.989 214 D CA 1.672 55.599 54.000 -0.123 0.000 0.827 214 D CB -0.130 40.536 40.800 -0.224 0.000 0.966 214 D HN 0.186 nan 8.370 nan 0.000 0.456 215 D N -0.970 119.482 120.400 0.087 0.000 2.117 215 D HA -0.187 4.453 4.640 0.001 0.000 0.197 215 D C 1.761 178.139 176.300 0.130 0.000 0.987 215 D CA 0.835 54.918 54.000 0.138 0.000 0.829 215 D CB -0.603 40.331 40.800 0.225 0.000 0.961 215 D HN 0.369 nan 8.370 nan 0.000 0.460 216 Y N 1.333 121.644 120.300 0.019 0.000 2.114 216 Y HA -0.127 4.424 4.550 0.001 0.000 0.284 216 Y C 2.191 178.095 175.900 0.006 0.000 1.143 216 Y CA 1.352 59.459 58.100 0.012 0.000 1.135 216 Y CB -0.454 37.995 38.460 -0.018 0.000 0.980 216 Y HN -0.103 nan 8.280 nan 0.000 0.499 217 L N 0.629 121.864 121.223 0.020 0.000 2.131 217 L HA -0.270 4.071 4.340 0.001 0.000 0.210 217 L C 2.506 179.332 176.870 -0.074 0.000 1.092 217 L CA 1.532 56.331 54.840 -0.069 0.000 0.759 217 L CB -0.801 41.272 42.059 0.023 0.000 0.903 217 L HN 0.418 nan 8.230 nan 0.000 0.435 218 N N 0.797 119.482 118.700 -0.026 0.000 2.205 218 N HA -0.193 4.548 4.740 0.001 0.000 0.186 218 N C 1.769 177.273 175.510 -0.009 0.000 1.015 218 N CA 1.403 54.456 53.050 0.004 0.000 0.862 218 N CB 0.116 38.616 38.487 0.021 0.000 0.986 218 N HN 0.375 nan 8.380 nan 0.000 0.429 219 L N -0.213 120.969 121.223 -0.068 0.000 2.298 219 L HA 0.047 4.388 4.340 0.001 0.000 0.209 219 L C 2.393 179.220 176.870 -0.072 0.000 1.084 219 L CA 0.331 55.142 54.840 -0.049 0.000 0.816 219 L CB -0.192 41.819 42.059 -0.081 0.000 0.967 219 L HN -0.042 nan 8.230 nan 0.000 0.460 220 K N 0.769 121.024 120.400 -0.242 0.000 2.007 220 K HA -0.133 4.188 4.320 0.001 0.000 0.206 220 K C 1.641 178.167 176.600 -0.122 0.000 1.047 220 K CA 1.449 57.573 56.287 -0.272 0.000 0.937 220 K CB -0.212 31.980 32.500 -0.513 0.000 0.718 220 K HN 0.072 nan 8.250 nan 0.000 0.438 221 D N -0.458 119.899 120.400 -0.072 0.000 2.158 221 D HA -0.193 4.447 4.640 0.001 0.000 0.197 221 D C 1.644 177.935 176.300 -0.015 0.000 0.995 221 D CA 1.048 55.031 54.000 -0.028 0.000 0.846 221 D CB -0.207 40.600 40.800 0.013 0.000 0.941 221 D HN 0.232 nan 8.370 nan 0.000 0.456 222 F N 0.979 120.854 119.950 -0.125 0.000 2.270 222 F HA -0.015 4.512 4.527 -0.001 0.000 0.295 222 F C 2.318 178.045 175.800 -0.123 0.000 1.087 222 F CA 0.864 58.780 58.000 -0.140 0.000 1.365 222 F CB -0.191 38.745 39.000 -0.107 0.000 1.056 222 F HN -0.158 nan 8.300 nan 0.000 0.506 223 Q N 0.218 119.933 119.800 -0.142 0.000 2.297 223 Q HA -0.158 4.183 4.340 0.001 0.000 0.208 223 Q C 0.966 176.809 176.000 -0.261 0.000 0.981 223 Q CA 1.400 57.072 55.803 -0.219 0.000 0.876 223 Q CB -0.152 28.517 28.738 -0.115 0.000 0.921 223 Q HN 0.486 nan 8.270 nan 0.000 0.446 224 M N 0.175 119.639 119.600 -0.226 0.000 2.866 224 M HA 0.254 4.735 4.480 0.001 0.000 0.319 224 M C -0.515 175.649 176.300 -0.227 0.000 1.244 224 M CA -0.310 54.879 55.300 -0.184 0.000 0.974 224 M CB 1.165 33.693 32.600 -0.119 0.000 1.291 224 M HN -0.023 nan 8.290 nan 0.000 0.513 231 A N 1.209 123.932 122.820 -0.162 0.000 2.687 231 A HA -0.260 4.061 4.320 0.001 0.000 0.299 231 A C 1.356 178.843 177.584 -0.162 0.000 1.497 231 A CA 1.049 52.942 52.037 -0.240 0.000 0.751 231 A CB -1.756 16.907 19.000 -0.562 0.000 1.048 231 A HN 0.427 nan 8.150 nan 0.000 0.464 232 E N -0.131 120.044 120.200 -0.041 0.000 2.267 232 E HA -0.183 4.167 4.350 0.001 0.000 0.197 232 E C 1.244 177.826 176.600 -0.029 0.000 0.998 232 E CA 1.308 57.688 56.400 -0.033 0.000 0.830 232 E CB -0.081 29.610 29.700 -0.015 0.000 0.751 232 E HN 0.798 nan 8.360 nan 0.000 0.491 233 D N 0.235 120.624 120.400 -0.018 0.000 2.144 233 D HA -0.125 4.515 4.640 0.001 0.000 0.199 233 D C 2.010 178.304 176.300 -0.010 0.000 0.984 233 D CA 0.629 54.631 54.000 0.004 0.000 0.834 233 D CB -0.167 40.648 40.800 0.025 0.000 0.955 233 D HN 0.269 nan 8.370 nan 0.000 0.465 234 I N 0.614 121.158 120.570 -0.044 0.000 2.202 234 I HA -0.237 3.933 4.170 0.001 0.000 0.242 234 I C 2.232 178.324 176.117 -0.042 0.000 1.091 234 I CA 1.079 62.350 61.300 -0.049 0.000 1.368 234 I CB -0.387 37.562 38.000 -0.085 0.000 1.058 234 I HN -0.034 nan 8.210 nan 0.000 0.410 235 T N -0.170 114.352 114.554 -0.053 0.000 2.759 235 T HA -0.256 4.094 4.350 0.001 0.000 0.269 235 T C 1.779 176.466 174.700 -0.022 0.000 1.042 235 T CA 1.592 63.669 62.100 -0.039 0.000 1.140 235 T CB -0.268 68.575 68.868 -0.042 0.000 0.864 235 T HN 0.449 nan 8.240 nan 0.000 0.455 236 E N 0.472 120.665 120.200 -0.013 0.000 2.285 236 E HA 0.047 4.398 4.350 0.001 0.000 0.194 236 E C 1.457 178.063 176.600 0.010 0.000 0.997 236 E CA 0.570 56.971 56.400 0.001 0.000 0.845 236 E CB -0.200 29.508 29.700 0.013 0.000 0.782 236 E HN 0.524 nan 8.360 nan 0.000 0.491 237 G N 2.156 110.961 108.800 0.009 0.000 2.137 237 G HA2 -0.323 3.638 3.960 0.001 0.000 0.237 237 G HA3 -0.323 3.638 3.960 0.001 0.000 0.237 237 G C 0.065 174.993 174.900 0.046 0.000 1.002 237 G CA 0.489 45.598 45.100 0.015 0.000 0.702 237 G HN 0.296 nan 8.290 nan 0.000 0.515 238 K N 0.111 120.547 120.400 0.059 0.000 2.448 238 K HA 0.277 4.597 4.320 0.001 0.000 0.278 238 K C 0.943 177.617 176.600 0.123 0.000 1.009 238 K CA -0.584 55.767 56.287 0.106 0.000 0.995 238 K CB 0.081 32.645 32.500 0.107 0.000 0.917 238 K HN 0.022 nan 8.250 nan 0.000 0.481 239 L N 4.317 125.657 121.223 0.195 0.000 2.437 239 L HA 0.033 4.374 4.340 0.001 0.000 0.243 239 L C 0.684 177.701 176.870 0.245 0.000 1.346 239 L CA 0.582 55.531 54.840 0.181 0.000 1.233 239 L CB -1.152 41.048 42.059 0.234 0.000 1.436 239 L HN 0.651 nan 8.230 nan 0.000 0.416 240 S N 0.021 115.821 115.700 0.167 0.000 2.569 240 S HA -0.053 4.417 4.470 0.001 0.000 0.274 240 S C 1.326 175.924 174.600 -0.002 0.000 1.353 240 S CA -0.136 58.172 58.200 0.181 0.000 1.023 240 S CB 0.566 63.833 63.200 0.111 0.000 0.876 240 S HN 0.406 nan 8.310 nan 0.000 0.540 241 F N 4.067 123.872 119.950 -0.241 0.000 2.126 241 F HA 0.100 4.627 4.527 0.000 0.000 0.299 241 F C -1.118 174.522 175.800 -0.267 0.000 1.096 241 F CA 1.431 59.063 58.000 -0.614 0.000 1.255 241 F CB -1.071 37.607 39.000 -0.536 0.000 0.997 241 F HN 0.523 nan 8.300 nan 0.000 0.479 242 P HA -0.135 nan 4.420 nan 0.000 0.219 242 P C 1.958 179.209 177.300 -0.082 0.000 1.150 242 P CA 1.175 64.288 63.100 0.022 0.000 0.814 242 P CB -0.007 31.759 31.700 0.109 0.000 0.787 243 I N -1.031 119.483 120.570 -0.093 0.000 2.252 243 I HA -0.135 4.035 4.170 0.001 0.000 0.245 243 I C 2.187 178.197 176.117 -0.177 0.000 1.102 243 I CA 1.382 62.620 61.300 -0.105 0.000 1.385 243 I CB -1.321 36.644 38.000 -0.059 0.000 1.064 243 I HN -0.131 nan 8.210 nan 0.000 0.414 244 V N 0.676 120.431 119.914 -0.265 0.000 2.358 244 V HA -0.282 3.838 4.120 0.001 0.000 0.246 244 V C 2.619 178.491 176.094 -0.370 0.000 1.047 244 V CA 1.888 63.991 62.300 -0.328 0.000 1.035 244 V CB -0.972 30.591 31.823 -0.433 0.000 0.658 244 V HN 0.490 nan 8.190 nan 0.000 0.452 245 H N 0.841 119.594 119.070 -0.529 0.000 2.293 245 H HA -0.154 4.402 4.556 0.000 0.000 0.300 245 H C 2.265 177.423 175.328 -0.283 0.000 1.082 245 H CA 2.097 57.847 56.048 -0.498 0.000 1.308 245 H CB -0.028 29.356 29.762 -0.629 0.000 1.375 245 H HN 0.369 nan 8.280 nan 0.000 0.495 246 A N 1.390 124.074 122.820 -0.227 0.000 1.908 246 A HA -0.111 4.209 4.320 0.001 0.000 0.218 246 A C 2.925 180.435 177.584 -0.122 0.000 1.181 246 A CA 1.382 53.307 52.037 -0.186 0.000 0.627 246 A CB -0.885 18.051 19.000 -0.108 0.000 0.818 246 A HN 0.444 nan 8.150 nan 0.000 0.445 247 L N -0.365 120.777 121.223 -0.135 0.000 2.056 247 L HA -0.178 4.162 4.340 0.001 0.000 0.207 247 L C 2.294 179.185 176.870 0.036 0.000 1.078 247 L CA 1.238 56.042 54.840 -0.060 0.000 0.749 247 L CB -0.550 41.428 42.059 -0.135 0.000 0.901 247 L HN 0.444 nan 8.230 nan 0.000 0.433 248 N N -0.408 118.226 118.700 -0.111 0.000 2.270 248 N HA -0.170 4.571 4.740 0.001 0.000 0.181 248 N C 1.806 177.239 175.510 -0.127 0.000 1.016 248 N CA 1.125 54.099 53.050 -0.127 0.000 0.870 248 N CB -0.078 38.287 38.487 -0.204 0.000 0.979 248 N HN 0.252 nan 8.380 nan 0.000 0.431 249 F N 2.467 122.198 119.950 -0.364 0.000 2.084 249 F HA -0.206 4.322 4.527 0.001 0.000 0.296 249 F C 2.715 178.417 175.800 -0.164 0.000 1.111 249 F CA 1.876 59.674 58.000 -0.337 0.000 1.224 249 F CB -0.565 38.147 39.000 -0.481 0.000 0.991 249 F HN 0.012 nan 8.300 nan 0.000 0.471 250 T N -1.472 113.247 114.554 0.274 0.000 2.833 250 T HA -0.224 4.127 4.350 0.001 0.000 0.269 250 T C 2.020 176.719 174.700 -0.003 0.000 1.054 250 T CA 1.491 63.704 62.100 0.188 0.000 1.135 250 T CB -0.601 68.410 68.868 0.238 0.000 0.869 250 T HN 0.418 nan 8.240 nan 0.000 0.466 251 K N 0.668 121.039 120.400 -0.048 0.000 2.002 251 K HA -0.133 4.187 4.320 0.001 0.000 0.209 251 K C 2.592 179.084 176.600 -0.181 0.000 1.048 251 K CA 1.729 57.890 56.287 -0.211 0.000 0.930 251 K CB -0.738 31.620 32.500 -0.236 0.000 0.714 251 K HN 0.299 nan 8.250 nan 0.000 0.438 252 T N 0.760 115.203 114.554 -0.184 0.000 2.720 252 T HA -0.065 4.286 4.350 0.001 0.000 0.268 252 T C 1.559 176.125 174.700 -0.224 0.000 1.037 252 T CA 1.180 63.159 62.100 -0.201 0.000 1.144 252 T CB -0.003 68.728 68.868 -0.228 0.000 0.864 252 T HN 0.124 nan 8.240 nan 0.000 0.444 253 K N 0.521 120.746 120.400 -0.292 0.000 2.551 253 K HA 0.151 4.471 4.320 0.001 0.000 0.192 253 K C 1.412 177.925 176.600 -0.146 0.000 1.027 253 K CA 0.514 56.640 56.287 -0.268 0.000 1.059 253 K CB -0.526 31.738 32.500 -0.394 0.000 0.831 253 K HN 0.523 nan 8.250 nan 0.000 0.508 254 G N 2.062 110.782 108.800 -0.133 0.000 2.269 254 G HA2 -0.323 3.638 3.960 0.001 0.000 0.277 254 G HA3 -0.323 3.638 3.960 0.001 0.000 0.277 254 G C -0.050 174.812 174.900 -0.063 0.000 1.008 254 G CA 0.318 45.358 45.100 -0.100 0.000 0.774 254 G HN 0.482 nan 8.290 nan 0.000 0.511 255 Q N 0.554 120.333 119.800 -0.035 0.000 3.026 255 Q HA 0.273 4.613 4.340 0.001 0.000 0.258 255 Q C 1.823 177.844 176.000 0.035 0.000 1.388 255 Q CA 0.320 56.134 55.803 0.019 0.000 1.000 255 Q CB -0.028 28.755 28.738 0.074 0.000 1.634 255 Q HN 0.500 nan 8.270 nan 0.000 0.571 256 T N 0.320 114.876 114.554 0.003 0.000 2.597 256 T HA -0.221 4.130 4.350 0.001 0.000 0.267 256 T C 1.479 176.220 174.700 0.069 0.000 1.053 256 T CA 1.145 63.254 62.100 0.015 0.000 1.165 256 T CB 0.035 68.899 68.868 -0.008 0.000 0.863 256 T HN 0.419 nan 8.240 nan 0.000 0.427 257 E N 0.913 121.143 120.200 0.050 0.000 2.153 257 E HA -0.104 4.246 4.350 0.001 0.000 0.194 257 E C 2.400 179.039 176.600 0.064 0.000 0.988 257 E CA 1.074 57.506 56.400 0.052 0.000 0.811 257 E CB -0.253 29.467 29.700 0.034 0.000 0.746 257 E HN 0.533 nan 8.360 nan 0.000 0.466 258 Q N -0.975 118.872 119.800 0.078 0.000 2.119 258 Q HA -0.133 4.207 4.340 0.001 0.000 0.201 258 Q C 1.993 178.043 176.000 0.082 0.000 0.972 258 Q CA 1.484 57.333 55.803 0.076 0.000 0.847 258 Q CB -0.321 28.471 28.738 0.091 0.000 0.903 258 Q HN 0.432 nan 8.270 nan 0.000 0.433 259 H N 0.508 119.584 119.070 0.010 0.000 2.290 259 H HA -0.106 4.450 4.556 0.001 0.000 0.298 259 H C 1.439 176.762 175.328 -0.008 0.000 1.087 259 H CA 2.066 58.111 56.048 -0.004 0.000 1.291 259 H CB 0.064 29.819 29.762 -0.012 0.000 1.369 259 H HN 0.213 nan 8.280 nan 0.000 0.492 260 N N 0.327 119.087 118.700 0.100 0.000 2.166 260 N HA -0.146 4.594 4.740 0.001 0.000 0.186 260 N C 1.914 177.411 175.510 -0.023 0.000 1.019 260 N CA 1.288 54.354 53.050 0.026 0.000 0.856 260 N CB -0.432 38.094 38.487 0.065 0.000 0.993 260 N HN 0.455 nan 8.380 nan 0.000 0.426 261 E N 1.107 121.304 120.200 -0.004 0.000 2.118 261 E HA -0.039 4.311 4.350 0.001 0.000 0.195 261 E C 1.895 178.474 176.600 -0.036 0.000 0.992 261 E CA 0.785 57.179 56.400 -0.010 0.000 0.804 261 E CB -0.307 29.397 29.700 0.008 0.000 0.741 261 E HN 0.396 nan 8.360 nan 0.000 0.458 262 I N -0.105 120.425 120.570 -0.066 0.000 2.202 262 I HA -0.259 3.911 4.170 0.001 0.000 0.242 262 I C 2.307 178.360 176.117 -0.107 0.000 1.091 262 I CA 0.772 62.019 61.300 -0.089 0.000 1.368 262 I CB -0.267 37.658 38.000 -0.126 0.000 1.058 262 I HN 0.131 nan 8.210 nan 0.000 0.410 263 L N 0.266 121.398 121.223 -0.153 0.000 2.012 263 L HA -0.228 4.112 4.340 0.001 0.000 0.210 263 L C 2.808 179.638 176.870 -0.065 0.000 1.073 263 L CA 1.561 56.325 54.840 -0.126 0.000 0.748 263 L CB -0.611 41.363 42.059 -0.141 0.000 0.891 263 L HN 0.203 nan 8.230 nan 0.000 0.431 264 R N -0.104 120.367 120.500 -0.048 0.000 2.096 264 R HA -0.121 4.219 4.340 0.001 0.000 0.235 264 R C 2.250 178.535 176.300 -0.025 0.000 1.127 264 R CA 1.259 57.342 56.100 -0.028 0.000 0.968 264 R CB -0.293 29.997 30.300 -0.016 0.000 0.861 264 R HN 0.364 nan 8.270 nan 0.000 0.440 265 I N 0.708 121.261 120.570 -0.028 0.000 2.286 265 I HA -0.257 3.914 4.170 0.001 0.000 0.245 265 I C 2.146 178.247 176.117 -0.026 0.000 1.104 265 I CA 1.158 62.445 61.300 -0.022 0.000 1.397 265 I CB -0.197 37.791 38.000 -0.019 0.000 1.072 265 I HN 0.138 nan 8.210 nan 0.000 0.417 266 L N 0.267 121.470 121.223 -0.034 0.000 2.083 266 L HA -0.210 4.130 4.340 0.001 0.000 0.209 266 L C 2.413 179.269 176.870 -0.024 0.000 1.083 266 L CA 1.246 56.069 54.840 -0.029 0.000 0.752 266 L CB -0.447 41.593 42.059 -0.032 0.000 0.899 266 L HN 0.277 nan 8.230 nan 0.000 0.433 267 L N -0.667 120.541 121.223 -0.026 0.000 2.376 267 L HA -0.160 4.181 4.340 0.001 0.000 0.219 267 L C 2.325 179.181 176.870 -0.024 0.000 1.133 267 L CA 0.573 55.398 54.840 -0.025 0.000 0.816 267 L CB -0.286 41.758 42.059 -0.026 0.000 0.933 267 L HN 0.311 nan 8.230 nan 0.000 0.449 268 L N -0.571 120.639 121.223 -0.021 0.000 2.201 268 L HA -0.084 4.256 4.340 0.001 0.000 0.212 268 L C 0.706 177.564 176.870 -0.019 0.000 1.105 268 L CA 0.126 54.955 54.840 -0.018 0.000 0.775 268 L CB -0.182 41.868 42.059 -0.015 0.000 0.913 268 L HN 0.269 nan 8.230 nan 0.000 0.440 269 R N 0.458 120.945 120.500 -0.021 0.000 3.333 269 R HA -0.155 4.185 4.340 0.001 0.000 0.256 269 R C 0.197 176.485 176.300 -0.020 0.000 1.010 269 R CA 0.707 56.794 56.100 -0.021 0.000 0.680 269 R CB -3.083 27.204 30.300 -0.021 0.000 1.102 269 R HN 0.219 nan 8.270 nan 0.000 0.440 270 T N -1.422 113.119 114.554 -0.022 0.000 2.889 270 T HA 0.391 4.742 4.350 0.001 0.000 0.291 270 T C 1.075 175.761 174.700 -0.024 0.000 0.995 270 T CA 0.028 62.117 62.100 -0.018 0.000 1.092 270 T CB 0.930 69.789 68.868 -0.014 0.000 0.954 270 T HN 0.266 nan 8.240 nan 0.000 0.506 271 S N 2.488 118.181 115.700 -0.012 0.000 2.524 271 S HA 0.113 4.583 4.470 0.001 0.000 0.215 271 S C 0.370 174.976 174.600 0.009 0.000 0.986 271 S CA -0.411 57.785 58.200 -0.007 0.000 0.911 271 S CB 0.062 63.265 63.200 0.006 0.000 0.805 271 S HN 0.836 nan 8.310 nan 0.000 0.501 272 D N 2.733 123.139 120.400 0.011 0.000 2.389 272 D HA 0.018 4.658 4.640 0.001 0.000 0.263 272 D C 1.016 177.344 176.300 0.047 0.000 1.255 272 D CA 0.278 54.295 54.000 0.030 0.000 0.914 272 D CB 0.626 41.440 40.800 0.023 0.000 1.116 272 D HN 0.101 nan 8.370 nan 0.000 0.502 273 K N 3.235 123.688 120.400 0.087 0.000 2.074 273 K HA -0.205 4.116 4.320 0.001 0.000 0.209 273 K C 0.910 177.616 176.600 0.177 0.000 1.048 273 K CA 1.555 57.948 56.287 0.176 0.000 0.926 273 K CB 0.232 32.862 32.500 0.216 0.000 0.713 273 K HN 0.395 nan 8.250 nan 0.000 0.444 274 D N 0.510 120.973 120.400 0.105 0.000 2.117 274 D HA -0.153 4.487 4.640 0.001 0.000 0.197 274 D C 1.897 178.242 176.300 0.076 0.000 0.987 274 D CA 1.180 55.229 54.000 0.083 0.000 0.829 274 D CB -0.111 40.720 40.800 0.052 0.000 0.961 274 D HN 0.325 nan 8.370 nan 0.000 0.460 275 I N 0.666 121.270 120.570 0.057 0.000 2.252 275 I HA -0.209 3.961 4.170 0.001 0.000 0.245 275 I C 2.239 178.383 176.117 0.045 0.000 1.102 275 I CA 0.904 62.228 61.300 0.040 0.000 1.385 275 I CB -0.103 37.910 38.000 0.020 0.000 1.064 275 I HN -0.072 nan 8.210 nan 0.000 0.414 276 K N 0.893 121.320 120.400 0.045 0.000 2.063 276 K HA -0.165 4.155 4.320 0.001 0.000 0.208 276 K C 2.108 178.786 176.600 0.130 0.000 1.048 276 K CA 1.364 57.664 56.287 0.022 0.000 0.928 276 K CB -0.236 32.196 32.500 -0.113 0.000 0.713 276 K HN 0.270 nan 8.250 nan 0.000 0.442 277 L N 1.130 122.484 121.223 0.219 0.000 2.083 277 L HA -0.200 4.141 4.340 0.001 0.000 0.209 277 L C 2.606 179.547 176.870 0.118 0.000 1.083 277 L CA 1.216 56.179 54.840 0.204 0.000 0.752 277 L CB -0.356 41.793 42.059 0.149 0.000 0.899 277 L HN 0.193 nan 8.230 nan 0.000 0.433 278 K N 0.256 120.710 120.400 0.090 0.000 2.063 278 K HA -0.242 4.079 4.320 0.001 0.000 0.208 278 K C 2.148 178.786 176.600 0.063 0.000 1.048 278 K CA 1.465 57.795 56.287 0.072 0.000 0.928 278 K CB -0.070 32.461 32.500 0.051 0.000 0.713 278 K HN 0.104 nan 8.250 nan 0.000 0.442 279 L N 1.343 122.595 121.223 0.047 0.000 2.072 279 L HA -0.049 4.291 4.340 0.001 0.000 0.205 279 L C 1.925 178.810 176.870 0.024 0.000 1.079 279 L CA 1.383 56.237 54.840 0.025 0.000 0.752 279 L CB -0.286 41.775 42.059 0.004 0.000 0.906 279 L HN 0.178 nan 8.230 nan 0.000 0.436 280 I N -0.160 120.436 120.570 0.044 0.000 2.361 280 I HA -0.318 3.853 4.170 0.001 0.000 0.251 280 I C 2.578 178.688 176.117 -0.011 0.000 1.133 280 I CA 1.577 62.889 61.300 0.020 0.000 1.413 280 I CB -0.241 37.798 38.000 0.065 0.000 1.073 280 I HN 0.532 nan 8.210 nan 0.000 0.424 281 Q N 0.616 120.445 119.800 0.049 0.000 2.297 281 Q HA -0.133 4.207 4.340 0.001 0.000 0.204 281 Q C 2.122 178.209 176.000 0.146 0.000 0.962 281 Q CA 1.331 57.202 55.803 0.113 0.000 0.879 281 Q CB -0.290 28.634 28.738 0.311 0.000 0.947 281 Q HN 0.499 nan 8.270 nan 0.000 0.462 282 I N 0.320 120.939 120.570 0.082 0.000 2.286 282 I HA -0.224 3.947 4.170 0.001 0.000 0.245 282 I C 1.644 177.757 176.117 -0.007 0.000 1.104 282 I CA 0.601 61.938 61.300 0.062 0.000 1.397 282 I CB 0.005 38.024 38.000 0.031 0.000 1.072 282 I HN 0.203 nan 8.210 nan 0.000 0.417 283 L N 0.280 121.476 121.223 -0.044 0.000 2.201 283 L HA -0.170 4.170 4.340 0.001 0.000 0.212 283 L C 2.306 179.093 176.870 -0.138 0.000 1.105 283 L CA 1.606 56.394 54.840 -0.087 0.000 0.775 283 L CB -0.697 41.325 42.059 -0.063 0.000 0.913 283 L HN 0.177 nan 8.230 nan 0.000 0.440 284 E N -1.021 119.057 120.200 -0.203 0.000 2.075 284 E HA -0.050 4.300 4.350 0.001 0.000 0.190 284 E C 1.989 178.335 176.600 -0.423 0.000 0.969 284 E CA 1.283 57.449 56.400 -0.390 0.000 0.815 284 E CB -0.122 29.195 29.700 -0.638 0.000 0.776 284 E HN 0.422 nan 8.360 nan 0.000 0.457 285 F N -0.272 119.662 119.950 -0.027 0.000 2.530 285 F HA 0.154 4.681 4.527 0.000 0.000 0.292 285 F C 2.077 177.864 175.800 -0.022 0.000 1.109 285 F CA 0.629 58.619 58.000 -0.018 0.000 1.450 285 F CB 0.335 39.331 39.000 -0.006 0.000 1.114 285 F HN 0.077 nan 8.300 nan 0.000 0.560 286 D N -0.182 120.287 120.400 0.114 0.000 2.414 286 D HA -0.086 4.554 4.640 0.001 0.000 0.237 286 D C 2.079 178.307 176.300 -0.120 0.000 0.975 286 D CA 1.882 55.918 54.000 0.060 0.000 0.917 286 D CB 0.061 40.906 40.800 0.074 0.000 1.061 286 D HN 0.256 nan 8.370 nan 0.000 0.480 287 T N -2.279 112.070 114.554 -0.342 0.000 3.014 287 T HA 0.062 4.413 4.350 0.001 0.000 0.250 287 T C 0.947 175.286 174.700 -0.603 0.000 1.060 287 T CA 0.613 62.123 62.100 -0.983 0.000 1.040 287 T CB -0.355 68.046 68.868 -0.780 0.000 0.971 287 T HN 0.310 nan 8.240 nan 0.000 0.497 288 N N 0.258 118.796 118.700 -0.270 0.000 2.735 288 N HA -0.233 4.508 4.740 0.001 0.000 0.248 288 N C 0.536 175.965 175.510 -0.136 0.000 1.083 288 N CA 0.382 53.340 53.050 -0.153 0.000 0.703 288 N CB -1.046 37.393 38.487 -0.079 0.000 1.005 288 N HN 0.428 nan 8.380 nan 0.000 0.550 289 S N -0.146 115.470 115.700 -0.140 0.000 2.402 289 S HA -0.030 4.440 4.470 0.001 0.000 0.229 289 S C 1.848 176.456 174.600 0.012 0.000 1.021 289 S CA 0.761 58.900 58.200 -0.103 0.000 0.974 289 S CB 0.115 63.325 63.200 0.018 0.000 0.800 289 S HN 0.360 nan 8.310 nan 0.000 0.484 290 L N 0.971 122.216 121.223 0.036 0.000 2.056 290 L HA -0.078 4.262 4.340 0.001 0.000 0.207 290 L C 2.784 179.787 176.870 0.221 0.000 1.078 290 L CA 1.194 56.133 54.840 0.165 0.000 0.749 290 L CB -0.690 41.404 42.059 0.059 0.000 0.901 290 L HN 0.305 nan 8.230 nan 0.000 0.433 291 A N -0.562 122.313 122.820 0.091 0.000 1.898 291 A HA -0.280 4.040 4.320 0.001 0.000 0.216 291 A C 2.221 179.831 177.584 0.043 0.000 1.181 291 A CA 1.400 53.472 52.037 0.059 0.000 0.620 291 A CB -0.940 18.074 19.000 0.024 0.000 0.819 291 A HN 0.480 nan 8.150 nan 0.000 0.442 292 Y N 1.371 121.608 120.300 -0.104 0.000 2.256 292 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 292 Y C 2.450 178.347 175.900 -0.005 0.000 1.155 292 Y CA 2.240 60.261 58.100 -0.131 0.000 1.203 292 Y CB -0.473 37.701 38.460 -0.476 0.000 0.980 292 Y HN 0.305 nan 8.280 nan 0.000 0.530 293 T N 0.235 114.875 114.554 0.144 0.000 2.896 293 T HA -0.130 4.221 4.350 0.001 0.000 0.263 293 T C 1.842 176.403 174.700 -0.231 0.000 1.050 293 T CA 1.365 63.525 62.100 0.101 0.000 1.140 293 T CB -0.180 68.868 68.868 0.301 0.000 0.877 293 T HN 0.288 nan 8.240 nan 0.000 0.457 294 K N 1.436 121.640 120.400 -0.327 0.000 2.032 294 K HA -0.156 4.165 4.320 0.001 0.000 0.209 294 K C 2.330 178.758 176.600 -0.286 0.000 1.048 294 K CA 1.288 57.282 56.287 -0.487 0.000 0.927 294 K CB -0.187 32.139 32.500 -0.290 0.000 0.712 294 K HN 0.199 nan 8.250 nan 0.000 0.441 295 N N 0.085 118.663 118.700 -0.205 0.000 2.142 295 N HA -0.184 4.556 4.740 0.001 0.000 0.186 295 N C 1.885 177.264 175.510 -0.219 0.000 1.023 295 N CA 1.162 54.097 53.050 -0.192 0.000 0.852 295 N CB -0.191 38.191 38.487 -0.176 0.000 0.998 295 N HN 0.165 nan 8.380 nan 0.000 0.424 296 F N 1.878 121.588 119.950 -0.399 0.000 2.095 296 F HA -0.104 4.424 4.527 0.001 0.000 0.298 296 F C 2.350 177.958 175.800 -0.320 0.000 1.104 296 F CA 1.286 59.062 58.000 -0.374 0.000 1.232 296 F CB -0.293 38.462 39.000 -0.410 0.000 0.987 296 F HN 0.004 nan 8.300 nan 0.000 0.475 297 I N 0.191 120.679 120.570 -0.136 0.000 2.163 297 I HA -0.382 3.789 4.170 0.001 0.000 0.243 297 I C 2.015 178.013 176.117 -0.200 0.000 1.085 297 I CA 1.995 63.183 61.300 -0.187 0.000 1.347 297 I CB -0.758 37.087 38.000 -0.257 0.000 1.044 297 I HN 0.230 nan 8.210 nan 0.000 0.408 298 N N 0.199 118.778 118.700 -0.202 0.000 2.104 298 N HA -0.241 4.499 4.740 0.001 0.000 0.190 298 N C 1.838 177.247 175.510 -0.169 0.000 1.024 298 N CA 1.122 54.074 53.050 -0.162 0.000 0.853 298 N CB -0.085 38.316 38.487 -0.143 0.000 1.008 298 N HN 0.461 nan 8.380 nan 0.000 0.424 299 Q N 0.597 120.259 119.800 -0.231 0.000 2.119 299 Q HA -0.088 4.252 4.340 0.001 0.000 0.201 299 Q C 2.151 178.008 176.000 -0.237 0.000 0.972 299 Q CA 0.879 56.535 55.803 -0.245 0.000 0.847 299 Q CB -0.110 28.417 28.738 -0.352 0.000 0.903 299 Q HN 0.447 nan 8.270 nan 0.000 0.433 300 L N 0.027 121.078 121.223 -0.286 0.000 2.046 300 L HA -0.179 4.162 4.340 0.001 0.000 0.208 300 L C 2.373 179.160 176.870 -0.140 0.000 1.077 300 L CA 0.803 55.508 54.840 -0.225 0.000 0.747 300 L CB -0.477 41.456 42.059 -0.209 0.000 0.896 300 L HN 0.088 nan 8.230 nan 0.000 0.432 301 V N -0.020 119.821 119.914 -0.122 0.000 2.358 301 V HA -0.248 3.873 4.120 0.001 0.000 0.246 301 V C 2.183 178.256 176.094 -0.035 0.000 1.047 301 V CA 1.687 63.946 62.300 -0.069 0.000 1.035 301 V CB -0.720 31.064 31.823 -0.065 0.000 0.658 301 V HN 0.485 nan 8.190 nan 0.000 0.452 302 N N -0.043 118.624 118.700 -0.055 0.000 2.205 302 N HA -0.163 4.578 4.740 0.001 0.000 0.186 302 N C 1.749 177.261 175.510 0.002 0.000 1.015 302 N CA 1.490 54.521 53.050 -0.031 0.000 0.862 302 N CB -0.400 38.056 38.487 -0.053 0.000 0.986 302 N HN 0.445 nan 8.380 nan 0.000 0.429 303 M N -0.027 119.575 119.600 0.002 0.000 2.202 303 M HA -0.088 4.393 4.480 0.001 0.000 0.262 303 M C 1.718 178.118 176.300 0.168 0.000 1.063 303 M CA 1.203 56.553 55.300 0.084 0.000 1.097 303 M CB -0.078 32.566 32.600 0.074 0.000 1.382 303 M HN 0.104 nan 8.290 nan 0.000 0.413 304 I N -0.924 119.722 120.570 0.127 0.000 2.494 304 I HA -0.205 3.965 4.170 0.001 0.000 0.250 304 I C 2.379 178.571 176.117 0.126 0.000 1.112 304 I CA 0.915 62.329 61.300 0.189 0.000 1.438 304 I CB -0.242 37.880 38.000 0.203 0.000 1.111 304 I HN 0.184 nan 8.210 nan 0.000 0.431 305 K N 0.883 121.327 120.400 0.073 0.000 2.103 305 K HA -0.042 4.278 4.320 0.001 0.000 0.204 305 K C 0.930 177.548 176.600 0.030 0.000 1.052 305 K CA 0.724 57.040 56.287 0.047 0.000 0.945 305 K CB 0.180 32.697 32.500 0.028 0.000 0.722 305 K HN 0.198 nan 8.250 nan 0.000 0.443 310 N N 1.743 120.420 118.700 -0.038 0.000 2.714 310 N HA -0.213 4.528 4.740 0.001 0.000 0.253 310 N C 0.575 176.092 175.510 0.013 0.000 1.024 310 N CA 1.270 54.322 53.050 0.002 0.000 0.726 310 N CB -0.625 37.879 38.487 0.029 0.000 0.908 310 N HN 0.402 nan 8.380 nan 0.000 0.542 311 K N -0.511 119.789 120.400 -0.166 0.000 2.137 311 K HA -0.018 4.302 4.320 0.001 0.000 0.202 311 K C 1.261 177.636 176.600 -0.374 0.000 1.052 311 K CA 0.929 57.016 56.287 -0.334 0.000 0.961 311 K CB 0.128 32.279 32.500 -0.580 0.000 0.741 311 K HN 0.475 nan 8.250 nan 0.000 0.452 312 Y N 0.626 120.889 120.300 -0.062 0.000 2.353 312 Y HA 0.128 4.679 4.550 0.001 0.000 0.294 312 Y C 1.234 177.162 175.900 0.047 0.000 1.135 312 Y CA -0.665 57.435 58.100 -0.001 0.000 1.176 312 Y CB 0.269 38.809 38.460 0.133 0.000 1.124 312 Y HN -0.157 nan 8.280 nan 0.000 0.537 313 L N 2.383 123.693 121.223 0.145 0.000 2.473 313 L HA 0.057 4.398 4.340 0.001 0.000 0.265 313 L C -1.866 175.030 176.870 0.045 0.000 1.243 313 L CA -1.822 52.984 54.840 -0.057 0.000 0.822 313 L CB -0.173 41.857 42.059 -0.049 0.000 1.101 313 L HN -0.055 nan 8.230 nan 0.000 0.507 314 P HA 0.000 nan 4.420 nan 0.000 0.216 314 P CA 0.000 63.038 63.100 -0.104 0.000 0.800 314 P CB 0.000 31.616 31.700 -0.139 0.000 0.726