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 1zp0_1_B DATA FIRST_RESID 9 DATA SEQUENCE PRIKKFAIYR WDPDKTGDKP HMQTYEIDLN NCGPMVLDAL IKIKNEIDST DATA SEQUENCE LTFRRSCREG ICGSCAMNIN GGNTLACTRR IDTNLDKVSK IYPLPHMYVI DATA SEQUENCE KDLVPDLSNF YAQYKSIEPY LKKKDESQEG KQQYLQSIEE REKLDGLYEC DATA SEQUENCE ILCACCSTSC PSYWWNGDKY LGPAVLMQAY RWMIDSRDDF TEERLAKLQD DATA SEQUENCE PFSLYRCHTI MNCTGTCPKG LNPGKAIAEI KKMMATYKE 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.310 177.300 0.016 0.000 1.155 9 P CA 0.000 63.109 63.100 0.016 0.000 0.800 9 P CB 0.000 31.709 31.700 0.015 0.000 0.726 10 R N 2.434 122.947 120.500 0.021 0.000 2.472 10 R HA 0.427 4.767 4.340 -0.000 0.000 0.294 10 R C -0.307 176.010 176.300 0.028 0.000 1.243 10 R CA -0.619 55.493 56.100 0.020 0.000 1.023 10 R CB 0.985 31.296 30.300 0.019 0.000 1.157 10 R HN 0.330 nan 8.270 nan 0.000 0.530 11 I N 2.494 123.079 120.570 0.024 0.000 2.441 11 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 11 I C 0.295 176.421 176.117 0.015 0.000 1.049 11 I CA -0.526 60.794 61.300 0.035 0.000 1.381 11 I CB 0.954 38.972 38.000 0.030 0.000 1.409 11 I HN 0.280 nan 8.210 nan 0.000 0.523 12 K N 6.149 126.568 120.400 0.031 0.000 2.292 12 K HA 0.404 4.724 4.320 -0.000 0.000 0.257 12 K C -0.721 175.815 176.600 -0.107 0.000 0.940 12 K CA -0.578 55.665 56.287 -0.073 0.000 0.811 12 K CB 1.360 33.816 32.500 -0.074 0.000 1.120 12 K HN 0.395 nan 8.250 nan 0.000 0.428 13 K N 3.234 123.502 120.400 -0.220 0.000 2.174 13 K HA 0.362 4.682 4.320 -0.000 0.000 0.275 13 K C -0.949 175.434 176.600 -0.362 0.000 1.015 13 K CA -0.433 55.766 56.287 -0.148 0.000 0.933 13 K CB 0.657 33.103 32.500 -0.090 0.000 1.025 13 K HN 0.449 nan 8.250 nan 0.000 0.463 14 F N 1.098 121.087 119.950 0.065 0.000 2.539 14 F HA 0.316 4.843 4.527 -0.000 0.000 0.328 14 F C -0.070 175.785 175.800 0.091 0.000 1.148 14 F CA -0.798 57.249 58.000 0.078 0.000 0.940 14 F CB 1.848 40.904 39.000 0.094 0.000 1.194 14 F HN 0.450 nan 8.300 nan 0.000 0.438 15 A N 5.903 128.833 122.820 0.184 0.000 2.252 15 A HA 0.813 5.133 4.320 -0.000 0.000 0.309 15 A C -0.596 177.029 177.584 0.069 0.000 1.285 15 A CA -0.361 51.730 52.037 0.090 0.000 0.900 15 A CB 0.103 19.127 19.000 0.039 0.000 1.157 15 A HN 0.738 nan 8.150 nan 0.000 0.536 16 I N 2.092 122.702 120.570 0.067 0.000 2.509 16 I HA 0.233 4.403 4.170 -0.000 0.000 0.293 16 I C -0.511 175.563 176.117 -0.073 0.000 1.020 16 I CA -0.834 60.478 61.300 0.020 0.000 1.088 16 I CB 1.809 39.902 38.000 0.155 0.000 1.267 16 I HN 0.757 nan 8.210 nan 0.000 0.430 17 Y N 6.742 126.858 120.300 -0.307 0.000 2.480 17 Y HA 0.365 4.915 4.550 -0.000 0.000 0.338 17 Y C -0.273 175.535 175.900 -0.154 0.000 1.220 17 Y CA 0.287 58.214 58.100 -0.289 0.000 1.430 17 Y CB 0.443 38.720 38.460 -0.305 0.000 1.311 17 Y HN 0.441 nan 8.280 nan 0.000 0.575 18 R N 3.964 124.104 120.500 -0.600 0.000 2.680 18 R HA 0.306 4.646 4.340 -0.000 0.000 0.269 18 R C -2.353 173.745 176.300 -0.336 0.000 1.026 18 R CA -1.027 54.863 56.100 -0.350 0.000 0.889 18 R CB 1.690 31.740 30.300 -0.416 0.000 1.241 18 R HN 0.910 nan 8.270 nan 0.000 0.463 19 W N 2.180 123.369 121.300 -0.186 0.000 4.117 19 W HA 0.189 4.849 4.660 -0.000 0.000 0.297 19 W C -1.763 174.779 176.519 0.037 0.000 1.208 19 W CA -0.425 56.886 57.345 -0.058 0.000 1.327 19 W CB 0.957 30.422 29.460 0.009 0.000 1.178 19 W HN 0.434 nan 8.180 nan 0.000 0.457 20 D N 7.203 127.183 120.400 -0.700 0.000 2.329 20 D HA 0.406 5.046 4.640 -0.000 0.000 0.232 20 D C -1.681 173.946 176.300 -1.121 0.000 1.088 20 D CA -2.183 51.414 54.000 -0.672 0.000 0.835 20 D CB 2.574 43.188 40.800 -0.310 0.000 1.078 20 D HN 0.083 nan 8.370 nan 0.000 0.495 21 P HA -0.001 nan 4.420 nan 0.000 0.221 21 P C -0.294 176.783 177.300 -0.372 0.000 1.150 21 P CA 0.858 63.435 63.100 -0.872 0.000 0.800 21 P CB 0.351 31.784 31.700 -0.445 0.000 0.787 22 D N -0.977 119.251 120.400 -0.287 0.000 2.561 22 D HA 0.077 4.717 4.640 -0.000 0.000 0.232 22 D C 0.375 176.594 176.300 -0.134 0.000 1.198 22 D CA 0.199 54.106 54.000 -0.155 0.000 0.826 22 D CB -0.269 40.465 40.800 -0.109 0.000 0.992 22 D HN 0.058 nan 8.370 nan 0.000 0.490 23 K N 1.207 121.506 120.400 -0.168 0.000 2.646 23 K HA 0.157 4.477 4.320 -0.000 0.000 0.210 23 K C -0.720 175.841 176.600 -0.065 0.000 1.020 23 K CA -0.428 55.794 56.287 -0.109 0.000 1.040 23 K CB 0.460 32.888 32.500 -0.120 0.000 1.253 23 K HN -0.103 nan 8.250 nan 0.000 0.532 24 T N 1.630 116.165 114.554 -0.030 0.000 2.720 24 T HA -0.084 4.266 4.350 -0.000 0.000 0.255 24 T C 1.225 175.941 174.700 0.027 0.000 1.021 24 T CA 1.750 63.854 62.100 0.007 0.000 1.145 24 T CB 0.188 69.059 68.868 0.006 0.000 1.036 24 T HN 0.918 nan 8.240 nan 0.000 0.479 25 G N 2.684 111.523 108.800 0.065 0.000 2.186 25 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.266 25 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.266 25 G C 0.027 174.989 174.900 0.105 0.000 0.982 25 G CA 0.328 45.477 45.100 0.081 0.000 0.670 25 G HN 0.922 nan 8.290 nan 0.000 0.533 26 D N 1.118 121.590 120.400 0.120 0.000 2.414 26 D HA 0.457 5.097 4.640 -0.000 0.000 0.242 26 D C 0.780 177.295 176.300 0.358 0.000 1.129 26 D CA 0.225 54.316 54.000 0.152 0.000 0.885 26 D CB 0.426 41.245 40.800 0.033 0.000 1.198 26 D HN 0.649 nan 8.370 nan 0.000 0.437 27 K N 2.010 122.596 120.400 0.310 0.000 2.375 27 K HA 0.610 4.930 4.320 -0.000 0.000 0.249 27 K C -2.763 174.043 176.600 0.343 0.000 0.942 27 K CA -2.118 54.345 56.287 0.294 0.000 0.806 27 K CB 1.504 34.083 32.500 0.131 0.000 1.227 27 K HN 0.042 nan 8.250 nan 0.000 0.430 28 P HA -0.123 nan 4.420 nan 0.000 0.260 28 P C -1.115 176.159 177.300 -0.044 0.000 1.172 28 P CA 0.760 63.801 63.100 -0.099 0.000 0.760 28 P CB 0.120 31.730 31.700 -0.150 0.000 0.773 29 H N 1.577 120.470 119.070 -0.295 0.000 3.037 29 H HA 0.429 4.985 4.556 -0.000 0.000 0.355 29 H C -1.207 173.992 175.328 -0.215 0.000 1.263 29 H CA -1.105 54.834 56.048 -0.182 0.000 1.129 29 H CB 0.576 30.283 29.762 -0.092 0.000 1.861 29 H HN 0.100 nan 8.280 nan 0.000 0.546 30 M N 1.961 121.507 119.600 -0.090 0.000 2.188 30 M HA 0.277 4.757 4.480 -0.000 0.000 0.357 30 M C -0.044 176.217 176.300 -0.065 0.000 1.204 30 M CA -0.094 55.130 55.300 -0.128 0.000 1.095 30 M CB 1.153 33.715 32.600 -0.063 0.000 1.604 30 M HN 0.696 nan 8.290 nan 0.000 0.464 31 Q N 1.545 121.275 119.800 -0.117 0.000 2.331 31 Q HA 0.441 4.781 4.340 -0.000 0.000 0.267 31 Q C -1.127 174.682 176.000 -0.318 0.000 1.006 31 Q CA -0.318 55.366 55.803 -0.198 0.000 0.818 31 Q CB 1.582 30.187 28.738 -0.222 0.000 1.276 31 Q HN 0.699 nan 8.270 nan 0.000 0.450 32 T N 3.568 117.926 114.554 -0.326 0.000 2.845 32 T HA 0.436 4.786 4.350 -0.000 0.000 0.288 32 T C -1.073 173.391 174.700 -0.392 0.000 0.980 32 T CA -0.038 61.931 62.100 -0.219 0.000 1.071 32 T CB 0.298 69.113 68.868 -0.089 0.000 0.941 32 T HN 0.355 nan 8.240 nan 0.000 0.487 33 Y N 0.694 121.052 120.300 0.097 0.000 2.536 33 Y HA 0.467 5.017 4.550 -0.000 0.000 0.347 33 Y C 0.391 176.383 175.900 0.154 0.000 1.000 33 Y CA -1.322 56.838 58.100 0.101 0.000 1.051 33 Y CB 1.714 40.219 38.460 0.074 0.000 1.259 33 Y HN 0.615 nan 8.280 nan 0.000 0.468 34 E N 2.777 123.143 120.200 0.275 0.000 2.199 34 E HA 0.713 5.063 4.350 -0.000 0.000 0.269 34 E C -1.477 175.244 176.600 0.203 0.000 0.899 34 E CA -0.829 55.696 56.400 0.208 0.000 0.772 34 E CB 2.449 32.217 29.700 0.114 0.000 1.155 34 E HN 0.326 nan 8.360 nan 0.000 0.408 35 I N 1.911 122.611 120.570 0.217 0.000 2.619 35 I HA 0.158 4.327 4.170 -0.000 0.000 0.292 35 I C -0.757 175.437 176.117 0.128 0.000 1.100 35 I CA -0.765 60.635 61.300 0.166 0.000 1.043 35 I CB 1.956 40.069 38.000 0.189 0.000 1.239 35 I HN 0.730 nan 8.210 nan 0.000 0.420 36 D N 6.634 127.083 120.400 0.083 0.000 2.359 36 D HA 0.150 4.790 4.640 -0.000 0.000 0.250 36 D C 1.243 177.581 176.300 0.062 0.000 1.264 36 D CA -0.128 53.909 54.000 0.062 0.000 0.911 36 D CB 0.822 41.648 40.800 0.043 0.000 1.056 36 D HN 0.451 nan 8.370 nan 0.000 0.499 37 L N 3.358 124.623 121.223 0.071 0.000 2.450 37 L HA -0.214 4.126 4.340 -0.000 0.000 0.225 37 L C 1.561 178.457 176.870 0.044 0.000 1.145 37 L CA 0.661 55.542 54.840 0.068 0.000 0.801 37 L CB -0.335 41.764 42.059 0.066 0.000 0.924 37 L HN 0.318 nan 8.230 nan 0.000 0.447 38 N N 0.148 118.869 118.700 0.035 0.000 2.354 38 N HA -0.082 4.658 4.740 -0.000 0.000 0.179 38 N C 0.693 176.217 175.510 0.023 0.000 1.021 38 N CA 0.673 53.739 53.050 0.025 0.000 0.887 38 N CB 0.053 38.553 38.487 0.021 0.000 0.974 38 N HN 0.375 nan 8.380 nan 0.000 0.437 39 N N -0.455 118.260 118.700 0.025 0.000 2.451 39 N HA 0.195 4.935 4.740 -0.000 0.000 0.264 39 N C -1.116 174.404 175.510 0.016 0.000 1.167 39 N CA -0.299 52.762 53.050 0.019 0.000 0.898 39 N CB 0.503 39.002 38.487 0.019 0.000 1.176 39 N HN 0.104 nan 8.380 nan 0.000 0.507 40 C N -1.241 118.070 119.300 0.019 0.000 3.332 40 C HA 0.693 5.153 4.460 -0.000 0.000 0.329 40 C C 0.438 175.436 174.990 0.014 0.000 1.434 40 C CA -0.492 58.533 59.018 0.013 0.000 1.314 40 C CB 0.753 28.504 27.740 0.019 0.000 1.664 40 C HN 0.391 nan 8.230 nan 0.000 0.457 41 G N 1.485 110.288 108.800 0.006 0.000 2.580 41 G HA2 0.515 4.474 3.960 -0.000 0.000 0.278 41 G HA3 0.515 4.474 3.960 -0.000 0.000 0.278 41 G C -2.097 172.814 174.900 0.019 0.000 1.212 41 G CA -0.505 44.600 45.100 0.008 0.000 0.939 41 G HN 0.613 nan 8.290 nan 0.000 0.513 42 P HA 0.096 nan 4.420 nan 0.000 0.230 42 P C 0.506 177.825 177.300 0.032 0.000 1.168 42 P CA 0.572 63.688 63.100 0.027 0.000 0.793 42 P CB 0.268 31.980 31.700 0.020 0.000 0.851 43 M N -1.160 118.452 119.600 0.019 0.000 2.359 43 M HA 0.111 4.591 4.480 -0.000 0.000 0.322 43 M C 1.520 177.822 176.300 0.005 0.000 1.166 43 M CA -0.766 54.543 55.300 0.016 0.000 1.067 43 M CB 0.554 33.157 32.600 0.006 0.000 1.523 43 M HN -0.327 nan 8.290 nan 0.000 0.467 44 V N 1.570 121.489 119.914 0.007 0.000 2.407 44 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 44 V C 2.127 178.139 176.094 -0.136 0.000 1.055 44 V CA 1.395 63.679 62.300 -0.027 0.000 1.049 44 V CB -0.814 31.014 31.823 0.008 0.000 0.662 44 V HN 0.776 nan 8.190 nan 0.000 0.455 45 L N 0.524 121.692 121.223 -0.092 0.000 2.083 45 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 45 L C 2.145 178.955 176.870 -0.101 0.000 1.083 45 L CA 2.006 56.786 54.840 -0.101 0.000 0.752 45 L CB -0.954 41.099 42.059 -0.009 0.000 0.899 45 L HN 0.334 nan 8.230 nan 0.000 0.433 46 D N 0.016 120.373 120.400 -0.071 0.000 2.123 46 D HA -0.219 4.421 4.640 -0.000 0.000 0.196 46 D C 2.139 178.364 176.300 -0.125 0.000 0.992 46 D CA 1.620 55.584 54.000 -0.061 0.000 0.833 46 D CB -0.147 40.633 40.800 -0.033 0.000 0.954 46 D HN 0.536 nan 8.370 nan 0.000 0.455 47 A N 0.952 123.644 122.820 -0.214 0.000 1.877 47 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 47 A C 2.470 179.787 177.584 -0.444 0.000 1.186 47 A CA 0.901 52.706 52.037 -0.386 0.000 0.620 47 A CB -0.839 17.723 19.000 -0.731 0.000 0.822 47 A HN 0.169 nan 8.150 nan 0.000 0.443 48 L N -0.204 120.732 121.223 -0.479 0.000 2.012 48 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 48 L C 2.438 179.164 176.870 -0.241 0.000 1.073 48 L CA 1.065 55.554 54.840 -0.585 0.000 0.748 48 L CB -0.566 40.900 42.059 -0.989 0.000 0.891 48 L HN 0.322 nan 8.230 nan 0.000 0.431 49 I N 0.065 120.613 120.570 -0.035 0.000 2.226 49 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 49 I C 2.543 178.662 176.117 0.003 0.000 1.100 49 I CA 1.536 62.903 61.300 0.112 0.000 1.374 49 I CB -1.053 36.994 38.000 0.078 0.000 1.057 49 I HN 0.363 nan 8.210 nan 0.000 0.413 50 K N 1.422 121.779 120.400 -0.072 0.000 2.002 50 K HA -0.201 4.118 4.320 -0.000 0.000 0.209 50 K C 2.178 178.723 176.600 -0.092 0.000 1.048 50 K CA 1.838 58.080 56.287 -0.074 0.000 0.930 50 K CB -0.245 32.203 32.500 -0.086 0.000 0.714 50 K HN 0.311 nan 8.250 nan 0.000 0.438 51 I N 0.149 120.614 120.570 -0.174 0.000 2.756 51 I HA -0.126 4.044 4.170 -0.000 0.000 0.262 51 I C 1.853 177.873 176.117 -0.161 0.000 1.225 51 I CA 1.439 62.611 61.300 -0.213 0.000 1.472 51 I CB -0.140 37.587 38.000 -0.456 0.000 1.094 51 I HN 0.035 nan 8.210 nan 0.000 0.454 52 K N 1.514 121.862 120.400 -0.087 0.000 2.062 52 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 52 K C 1.681 178.277 176.600 -0.007 0.000 1.051 52 K CA 1.742 58.032 56.287 0.004 0.000 0.941 52 K CB -0.292 32.293 32.500 0.143 0.000 0.719 52 K HN 0.409 nan 8.250 nan 0.000 0.440 53 N N 0.161 118.854 118.700 -0.011 0.000 2.415 53 N HA -0.014 4.726 4.740 -0.000 0.000 0.176 53 N C 0.821 176.326 175.510 -0.009 0.000 1.042 53 N CA 0.839 53.883 53.050 -0.010 0.000 0.902 53 N CB 0.460 38.942 38.487 -0.008 0.000 0.986 53 N HN 0.414 nan 8.380 nan 0.000 0.447 54 E N -0.471 119.721 120.200 -0.014 0.000 2.357 54 E HA 0.194 4.544 4.350 -0.000 0.000 0.202 54 E C 1.363 177.969 176.600 0.010 0.000 0.855 54 E CA -0.101 56.298 56.400 -0.002 0.000 1.048 54 E CB 0.573 30.272 29.700 -0.002 0.000 1.037 54 E HN 0.028 nan 8.360 nan 0.000 0.499 55 I N 1.015 121.588 120.570 0.005 0.000 2.270 55 I HA 0.032 4.202 4.170 -0.000 0.000 0.239 55 I C 0.509 176.661 176.117 0.060 0.000 1.080 55 I CA 1.031 62.359 61.300 0.046 0.000 1.383 55 I CB -0.544 37.503 38.000 0.078 0.000 1.097 55 I HN 0.019 nan 8.210 nan 0.000 0.420 56 D N 0.075 120.487 120.400 0.020 0.000 2.478 56 D HA 0.127 4.767 4.640 -0.000 0.000 0.240 56 D C 0.316 176.620 176.300 0.006 0.000 1.364 56 D CA -0.160 53.866 54.000 0.044 0.000 0.987 56 D CB 1.082 41.966 40.800 0.140 0.000 1.328 56 D HN 0.043 nan 8.370 nan 0.000 0.584 57 S N 1.379 117.086 115.700 0.011 0.000 2.754 57 S HA 0.023 4.493 4.470 -0.000 0.000 0.223 57 S C 1.084 175.689 174.600 0.008 0.000 0.951 57 S CA -0.080 58.123 58.200 0.004 0.000 0.954 57 S CB -0.020 63.176 63.200 -0.006 0.000 0.780 57 S HN 0.381 nan 8.310 nan 0.000 0.509 58 T N 1.725 116.293 114.554 0.024 0.000 3.060 58 T HA 0.279 4.629 4.350 -0.000 0.000 0.249 58 T C 0.246 174.973 174.700 0.046 0.000 1.079 58 T CA -0.300 61.816 62.100 0.025 0.000 1.013 58 T CB -0.199 68.689 68.868 0.032 0.000 0.975 58 T HN 0.349 nan 8.240 nan 0.000 0.518 59 L N 3.445 124.706 121.223 0.064 0.000 2.433 59 L HA 0.282 4.622 4.340 -0.000 0.000 0.275 59 L C -0.212 176.774 176.870 0.194 0.000 1.128 59 L CA 0.652 55.562 54.840 0.116 0.000 0.875 59 L CB 0.011 42.100 42.059 0.050 0.000 1.171 59 L HN -0.058 nan 8.230 nan 0.000 0.463 60 T N 6.596 121.267 114.554 0.194 0.000 2.823 60 T HA 0.766 5.116 4.350 -0.000 0.000 0.279 60 T C -0.848 174.026 174.700 0.289 0.000 0.998 60 T CA -0.118 62.055 62.100 0.122 0.000 0.994 60 T CB 0.832 69.727 68.868 0.046 0.000 0.960 60 T HN 0.443 nan 8.240 nan 0.000 0.448 61 F N -0.911 119.036 119.950 -0.006 0.000 2.725 61 F HA 0.599 5.126 4.527 -0.000 0.000 0.309 61 F C -0.964 174.833 175.800 -0.004 0.000 1.132 61 F CA -1.587 56.411 58.000 -0.003 0.000 0.957 61 F CB 1.066 40.054 39.000 -0.021 0.000 1.286 61 F HN 0.275 nan 8.300 nan 0.000 0.440 62 R N 2.394 122.957 120.500 0.105 0.000 2.441 62 R HA 0.750 5.090 4.340 -0.000 0.000 0.284 62 R C -0.366 175.983 176.300 0.082 0.000 1.070 62 R CA -0.865 55.250 56.100 0.025 0.000 1.047 62 R CB 1.179 31.513 30.300 0.055 0.000 1.016 62 R HN 0.872 nan 8.270 nan 0.000 0.477 63 R N 0.088 120.593 120.500 0.008 0.000 2.728 63 R HA 0.356 4.696 4.340 -0.000 0.000 0.274 63 R C -1.135 175.169 176.300 0.006 0.000 1.032 63 R CA -0.643 55.485 56.100 0.047 0.000 0.866 63 R CB 1.312 31.675 30.300 0.105 0.000 1.263 63 R HN 0.666 nan 8.270 nan 0.000 0.475 64 S N -0.573 115.139 115.700 0.019 0.000 6.019 64 S HA -0.036 4.434 4.470 -0.000 0.000 0.113 64 S C 1.342 175.949 174.600 0.012 0.000 1.136 64 S CA 0.578 58.782 58.200 0.007 0.000 1.404 64 S CB -0.906 62.298 63.200 0.008 0.000 2.048 64 S HN 0.896 nan 8.310 nan 0.000 0.602 65 C N 4.521 123.831 119.300 0.016 0.000 2.448 65 C HA 0.386 4.846 4.460 -0.000 0.000 0.280 65 C C 1.610 176.610 174.990 0.015 0.000 1.398 65 C CA 1.291 60.318 59.018 0.014 0.000 1.774 65 C CB -1.696 26.053 27.740 0.014 0.000 1.888 65 C HN 1.010 nan 8.230 nan 0.000 0.519 66 R N 1.272 121.785 120.500 0.021 0.000 3.701 66 R HA -0.292 4.048 4.340 -0.000 0.000 0.276 66 R C 0.365 176.674 176.300 0.015 0.000 1.150 66 R CA 1.979 58.092 56.100 0.022 0.000 0.763 66 R CB -3.023 27.291 30.300 0.022 0.000 1.147 66 R HN 0.814 nan 8.270 nan 0.000 0.489 67 E N -0.730 119.478 120.200 0.013 0.000 2.572 67 E HA 0.207 4.557 4.350 -0.000 0.000 0.220 67 E C 0.999 177.603 176.600 0.007 0.000 0.945 67 E CA 0.354 56.759 56.400 0.009 0.000 1.070 67 E CB 0.299 30.005 29.700 0.009 0.000 1.090 67 E HN 0.645 nan 8.360 nan 0.000 0.506 68 G N 1.985 110.790 108.800 0.007 0.000 2.149 68 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.235 68 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.235 68 G C 0.575 175.475 174.900 -0.001 0.000 1.018 68 G CA 0.533 45.634 45.100 0.003 0.000 0.728 68 G HN 0.461 nan 8.290 nan 0.000 0.508 69 I N -3.298 117.275 120.570 0.004 0.000 4.442 69 I HA 0.269 4.439 4.170 -0.000 0.000 0.331 69 I C 1.995 178.119 176.117 0.012 0.000 1.364 69 I CA 0.440 61.742 61.300 0.004 0.000 1.207 69 I CB -0.236 37.768 38.000 0.006 0.000 1.298 69 I HN 0.385 nan 8.210 nan 0.000 0.463 70 C N 0.463 119.772 119.300 0.016 0.000 2.611 70 C HA 0.647 5.107 4.460 -0.000 0.000 0.282 70 C C 1.875 176.882 174.990 0.028 0.000 1.321 70 C CA 0.441 59.473 59.018 0.023 0.000 1.747 70 C CB -0.507 27.247 27.740 0.023 0.000 2.124 70 C HN 0.799 nan 8.230 nan 0.000 0.531 71 G N 1.346 110.158 108.800 0.020 0.000 2.160 71 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 71 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 71 G C 0.779 175.694 174.900 0.024 0.000 1.022 71 G CA 0.691 45.801 45.100 0.016 0.000 0.741 71 G HN 0.639 nan 8.290 nan 0.000 0.508 72 S N -1.272 114.448 115.700 0.034 0.000 2.446 72 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 72 S C 2.478 177.107 174.600 0.049 0.000 1.016 72 S CA 1.128 59.355 58.200 0.045 0.000 0.943 72 S CB -0.074 63.153 63.200 0.045 0.000 0.786 72 S HN 0.726 nan 8.310 nan 0.000 0.508 73 C N 2.032 121.358 119.300 0.043 0.000 2.429 73 C HA 0.258 4.718 4.460 -0.000 0.000 0.277 73 C C 1.708 176.712 174.990 0.023 0.000 1.262 73 C CA -0.382 58.665 59.018 0.049 0.000 1.733 73 C CB -1.480 26.280 27.740 0.033 0.000 2.010 73 C HN 0.655 nan 8.230 nan 0.000 0.483 74 A N 1.733 124.549 122.820 -0.006 0.000 1.984 74 A HA 0.074 4.394 4.320 -0.000 0.000 0.335 74 A C -0.017 177.553 177.584 -0.023 0.000 0.768 74 A CA 1.951 53.967 52.037 -0.035 0.000 1.493 74 A CB -0.927 18.024 19.000 -0.082 0.000 0.622 74 A HN 0.863 nan 8.150 nan 0.000 0.227 75 M N 1.449 121.039 119.600 -0.015 0.000 2.694 75 M HA 0.436 4.916 4.480 -0.000 0.000 0.276 75 M C -0.855 175.453 176.300 0.012 0.000 1.167 75 M CA -0.829 54.468 55.300 -0.005 0.000 0.849 75 M CB 1.451 34.052 32.600 0.001 0.000 1.705 75 M HN 0.457 nan 8.290 nan 0.000 0.504 76 N N 2.416 121.136 118.700 0.034 0.000 2.406 76 N HA 0.332 5.072 4.740 -0.000 0.000 0.251 76 N C -1.607 173.963 175.510 0.101 0.000 1.069 76 N CA -0.126 52.958 53.050 0.058 0.000 0.947 76 N CB 0.635 39.151 38.487 0.048 0.000 1.111 76 N HN 0.633 nan 8.380 nan 0.000 0.497 77 I N 3.670 124.286 120.570 0.076 0.000 2.354 77 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 77 I C 0.262 176.430 176.117 0.084 0.000 1.007 77 I CA -0.483 60.873 61.300 0.093 0.000 1.167 77 I CB 0.375 38.415 38.000 0.067 0.000 1.320 77 I HN 0.517 nan 8.210 nan 0.000 0.458 78 N N 5.195 123.961 118.700 0.111 0.000 2.738 78 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 78 N C 1.077 176.613 175.510 0.044 0.000 1.047 78 N CA 1.085 54.182 53.050 0.077 0.000 0.707 78 N CB -1.026 37.492 38.487 0.051 0.000 0.937 78 N HN 1.126 nan 8.380 nan 0.000 0.545 79 G N -2.136 106.681 108.800 0.029 0.000 2.168 79 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.263 79 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.263 79 G C 0.355 175.265 174.900 0.017 0.000 0.977 79 G CA 0.734 45.832 45.100 -0.004 0.000 0.659 79 G HN 1.083 nan 8.290 nan 0.000 0.533 80 G N -0.616 108.200 108.800 0.027 0.000 2.662 80 G HA2 0.548 4.508 3.960 -0.000 0.000 0.302 80 G HA3 0.548 4.508 3.960 -0.000 0.000 0.302 80 G C -0.764 174.150 174.900 0.024 0.000 1.389 80 G CA -0.709 44.405 45.100 0.024 0.000 0.998 80 G HN 0.183 nan 8.290 nan 0.000 0.502 81 N N 1.397 120.108 118.700 0.018 0.000 2.411 81 N HA 0.520 5.260 4.740 -0.000 0.000 0.259 81 N C 0.445 175.950 175.510 -0.007 0.000 1.103 81 N CA 0.041 53.094 53.050 0.005 0.000 0.954 81 N CB 1.655 40.141 38.487 -0.001 0.000 1.085 81 N HN 0.784 nan 8.380 nan 0.000 0.485 82 T N -1.840 112.710 114.554 -0.006 0.000 2.626 82 T HA 0.504 4.854 4.350 -0.000 0.000 0.299 82 T C -0.619 174.075 174.700 -0.010 0.000 1.181 82 T CA -0.846 61.248 62.100 -0.010 0.000 1.053 82 T CB 0.612 69.480 68.868 -0.001 0.000 1.566 82 T HN 0.148 nan 8.240 nan 0.000 0.486 83 L N 1.753 122.971 121.223 -0.007 0.000 2.262 83 L HA 0.609 4.949 4.340 -0.000 0.000 0.288 83 L C 1.827 178.697 176.870 0.001 0.000 1.035 83 L CA -0.987 53.851 54.840 -0.003 0.000 0.820 83 L CB 1.177 43.234 42.059 -0.004 0.000 1.204 83 L HN 1.028 nan 8.230 nan 0.000 0.424 84 A N 2.334 125.153 122.820 -0.001 0.000 1.997 84 A HA -0.249 4.071 4.320 -0.000 0.000 0.221 84 A C 2.078 179.658 177.584 -0.008 0.000 1.172 84 A CA 2.197 54.227 52.037 -0.013 0.000 0.645 84 A CB -0.818 18.157 19.000 -0.042 0.000 0.813 84 A HN 0.981 nan 8.150 nan 0.000 0.454 85 C N -3.246 116.056 119.300 0.004 0.000 2.576 85 C HA 0.295 4.755 4.460 -0.000 0.000 0.267 85 C C 1.964 176.958 174.990 0.007 0.000 1.364 85 C CA 0.971 59.993 59.018 0.008 0.000 1.723 85 C CB -1.390 26.361 27.740 0.017 0.000 1.778 85 C HN 0.434 nan 8.230 nan 0.000 0.572 86 T N -0.328 114.229 114.554 0.005 0.000 2.964 86 T HA 0.166 4.516 4.350 -0.000 0.000 0.249 86 T C 0.621 175.326 174.700 0.008 0.000 1.000 86 T CA -0.046 62.057 62.100 0.005 0.000 0.992 86 T CB -0.078 68.790 68.868 0.001 0.000 1.087 86 T HN 0.435 nan 8.240 nan 0.000 0.489 87 R N 4.150 124.656 120.500 0.010 0.000 2.288 87 R HA 0.206 4.546 4.340 -0.000 0.000 0.330 87 R C 0.212 176.528 176.300 0.027 0.000 1.069 87 R CA -0.534 55.576 56.100 0.018 0.000 0.941 87 R CB 0.007 30.319 30.300 0.021 0.000 0.998 87 R HN 0.299 nan 8.270 nan 0.000 0.452 88 R N 5.042 125.558 120.500 0.027 0.000 2.438 88 R HA 0.208 4.548 4.340 -0.000 0.000 0.287 88 R C -0.282 176.048 176.300 0.050 0.000 1.077 88 R CA -0.500 55.621 56.100 0.034 0.000 1.034 88 R CB 0.394 30.709 30.300 0.025 0.000 0.993 88 R HN 0.530 nan 8.270 nan 0.000 0.459 89 I N 1.820 122.436 120.570 0.076 0.000 2.872 89 I HA -0.119 4.051 4.170 -0.000 0.000 0.291 89 I C 0.730 176.875 176.117 0.047 0.000 1.216 89 I CA 0.320 61.683 61.300 0.105 0.000 1.424 89 I CB 0.201 38.312 38.000 0.186 0.000 1.351 89 I HN 0.618 nan 8.210 nan 0.000 0.592 90 D N 4.597 125.004 120.400 0.012 0.000 2.352 90 D HA 0.011 4.651 4.640 -0.000 0.000 0.245 90 D C 1.252 177.536 176.300 -0.027 0.000 1.224 90 D CA -0.139 53.852 54.000 -0.014 0.000 0.879 90 D CB 1.037 41.817 40.800 -0.033 0.000 1.057 90 D HN 0.684 nan 8.370 nan 0.000 0.491 91 T N 0.705 115.253 114.554 -0.009 0.000 3.139 91 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 91 T C 0.918 175.605 174.700 -0.022 0.000 1.164 91 T CA 0.055 62.150 62.100 -0.008 0.000 1.075 91 T CB -0.467 68.403 68.868 0.003 0.000 0.904 91 T HN 0.429 nan 8.240 nan 0.000 0.540 92 N N 1.327 120.009 118.700 -0.031 0.000 2.466 92 N HA 0.157 4.897 4.740 -0.000 0.000 0.263 92 N C 1.114 176.594 175.510 -0.050 0.000 1.178 92 N CA -0.408 52.622 53.050 -0.033 0.000 0.983 92 N CB 0.068 38.538 38.487 -0.029 0.000 1.331 92 N HN 0.331 nan 8.380 nan 0.000 0.500 93 L N 1.694 122.891 121.223 -0.043 0.000 2.351 93 L HA -0.207 4.133 4.340 -0.000 0.000 0.220 93 L C 1.222 178.061 176.870 -0.052 0.000 1.127 93 L CA 0.800 55.609 54.840 -0.052 0.000 0.786 93 L CB -0.382 41.659 42.059 -0.030 0.000 0.914 93 L HN 0.575 nan 8.230 nan 0.000 0.443 94 D N 0.381 120.757 120.400 -0.041 0.000 2.183 94 D HA -0.037 4.603 4.640 -0.000 0.000 0.203 94 D C 0.872 177.146 176.300 -0.043 0.000 0.969 94 D CA 0.992 54.972 54.000 -0.035 0.000 0.842 94 D CB 0.125 40.910 40.800 -0.024 0.000 0.957 94 D HN 0.370 nan 8.370 nan 0.000 0.484 95 K N 0.612 120.979 120.400 -0.056 0.000 2.144 95 K HA 0.359 4.679 4.320 -0.000 0.000 0.270 95 K C -0.496 176.042 176.600 -0.103 0.000 1.005 95 K CA -0.455 55.795 56.287 -0.062 0.000 0.932 95 K CB 2.913 35.380 32.500 -0.055 0.000 1.021 95 K HN -0.212 nan 8.250 nan 0.000 0.462 96 V N 2.672 122.533 119.914 -0.089 0.000 2.334 96 V HA 0.165 4.285 4.120 -0.000 0.000 0.281 96 V C -0.569 175.458 176.094 -0.112 0.000 1.016 96 V CA -0.384 61.842 62.300 -0.124 0.000 0.832 96 V CB 1.258 33.042 31.823 -0.064 0.000 0.999 96 V HN 0.760 nan 8.190 nan 0.000 0.439 97 S N 6.684 122.250 115.700 -0.224 0.000 2.537 97 S HA 0.242 4.712 4.470 -0.000 0.000 0.286 97 S C -0.154 174.476 174.600 0.049 0.000 1.299 97 S CA 0.050 58.188 58.200 -0.104 0.000 1.067 97 S CB 0.171 63.258 63.200 -0.188 0.000 0.864 97 S HN 0.773 nan 8.310 nan 0.000 0.494 98 K N 3.018 123.489 120.400 0.117 0.000 2.367 98 K HA 0.449 4.769 4.320 -0.000 0.000 0.263 98 K C -0.904 175.835 176.600 0.232 0.000 1.000 98 K CA -0.135 56.268 56.287 0.194 0.000 0.891 98 K CB 1.128 33.821 32.500 0.321 0.000 1.117 98 K HN 0.485 nan 8.250 nan 0.000 0.443 99 I N 4.087 124.720 120.570 0.104 0.000 2.330 99 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 99 I C -0.843 175.242 176.117 -0.053 0.000 1.001 99 I CA -0.796 60.553 61.300 0.081 0.000 1.193 99 I CB 0.498 38.517 38.000 0.030 0.000 1.345 99 I HN 0.468 nan 8.210 nan 0.000 0.461 100 Y N 6.450 126.757 120.300 0.011 0.000 2.602 100 Y HA 0.535 5.085 4.550 -0.000 0.000 0.342 100 Y C -2.372 173.442 175.900 -0.143 0.000 1.029 100 Y CA -2.657 55.404 58.100 -0.065 0.000 1.080 100 Y CB 1.237 39.644 38.460 -0.088 0.000 1.284 100 Y HN 0.358 nan 8.280 nan 0.000 0.485 101 P HA 0.160 nan 4.420 nan 0.000 0.274 101 P C -0.682 176.557 177.300 -0.101 0.000 1.256 101 P CA -0.471 62.542 63.100 -0.146 0.000 0.795 101 P CB 0.592 32.116 31.700 -0.294 0.000 1.038 102 L N 2.101 123.278 121.223 -0.077 0.000 2.559 102 L HA 0.040 4.380 4.340 -0.000 0.000 0.282 102 L C -1.861 174.958 176.870 -0.085 0.000 1.232 102 L CA -1.270 53.535 54.840 -0.058 0.000 0.885 102 L CB -0.663 41.358 42.059 -0.064 0.000 1.131 102 L HN 0.253 nan 8.230 nan 0.000 0.498 103 P HA -0.114 nan 4.420 nan 0.000 0.266 103 P C -0.043 177.128 177.300 -0.216 0.000 1.193 103 P CA 0.182 63.169 63.100 -0.188 0.000 0.770 103 P CB 0.180 31.845 31.700 -0.058 0.000 0.836 104 H N 1.914 120.644 119.070 -0.566 0.000 2.394 104 H HA -0.192 4.364 4.556 -0.000 0.000 0.322 104 H C -1.002 174.163 175.328 -0.271 0.000 1.012 104 H CA 0.844 56.593 56.048 -0.497 0.000 1.084 104 H CB -0.853 28.476 29.762 -0.721 0.000 1.597 104 H HN 0.282 nan 8.280 nan 0.000 0.375 105 M N 1.750 121.229 119.600 -0.201 0.000 2.484 105 M HA 0.138 4.618 4.480 -0.000 0.000 0.289 105 M C -0.384 175.791 176.300 -0.208 0.000 1.206 105 M CA -0.813 54.425 55.300 -0.104 0.000 0.892 105 M CB 1.627 34.225 32.600 -0.003 0.000 1.712 105 M HN 0.058 nan 8.290 nan 0.000 0.462 106 Y N 0.978 121.254 120.300 -0.039 0.000 2.544 106 Y HA 0.206 4.756 4.550 -0.000 0.000 0.330 106 Y C 0.583 176.468 175.900 -0.026 0.000 1.136 106 Y CA -0.037 58.032 58.100 -0.052 0.000 1.417 106 Y CB 0.269 38.720 38.460 -0.015 0.000 1.229 106 Y HN 0.246 nan 8.280 nan 0.000 0.532 107 V N 6.346 126.304 119.914 0.074 0.000 2.432 107 V HA 0.029 4.149 4.120 -0.000 0.000 0.271 107 V C 1.049 177.310 176.094 0.279 0.000 1.046 107 V CA -0.047 62.329 62.300 0.127 0.000 0.945 107 V CB 0.735 32.625 31.823 0.111 0.000 0.992 107 V HN 0.832 nan 8.190 nan 0.000 0.471 108 I N 3.028 123.765 120.570 0.278 0.000 2.480 108 I HA 0.110 4.280 4.170 -0.000 0.000 0.251 108 I C 1.007 177.349 176.117 0.375 0.000 1.124 108 I CA 0.928 62.409 61.300 0.301 0.000 1.444 108 I CB 0.142 38.254 38.000 0.186 0.000 1.098 108 I HN 0.610 nan 8.210 nan 0.000 0.428 109 K N 0.511 121.122 120.400 0.352 0.000 2.663 109 K HA 0.072 4.392 4.320 -0.000 0.000 0.267 109 K C -1.115 175.655 176.600 0.285 0.000 1.004 109 K CA -0.472 55.996 56.287 0.301 0.000 0.947 109 K CB 0.917 33.485 32.500 0.113 0.000 1.372 109 K HN -0.061 nan 8.250 nan 0.000 0.411 110 D N 1.282 121.889 120.400 0.345 0.000 3.899 110 D HA -0.303 4.337 4.640 -0.000 0.000 0.146 110 D C 0.820 177.303 176.300 0.304 0.000 0.820 110 D CA 2.241 56.440 54.000 0.333 0.000 1.056 110 D CB -0.459 40.467 40.800 0.210 0.000 0.474 110 D HN 0.590 nan 8.370 nan 0.000 0.457 111 L N 0.554 121.902 121.223 0.208 0.000 2.653 111 L HA 0.193 4.533 4.340 -0.000 0.000 0.232 111 L C 0.130 177.067 176.870 0.112 0.000 1.169 111 L CA -0.140 54.774 54.840 0.123 0.000 0.951 111 L CB 0.221 42.345 42.059 0.108 0.000 1.181 111 L HN -0.028 nan 8.230 nan 0.000 0.460 112 V N 2.247 122.242 119.914 0.134 0.000 2.311 112 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 112 V C -2.016 174.139 176.094 0.102 0.000 1.022 112 V CA -1.371 60.996 62.300 0.111 0.000 0.830 112 V CB 1.146 33.037 31.823 0.114 0.000 1.012 112 V HN 0.035 nan 8.190 nan 0.000 0.452 113 P HA 0.269 nan 4.420 nan 0.000 0.285 113 P C -1.020 176.324 177.300 0.073 0.000 1.269 113 P CA -0.516 62.617 63.100 0.054 0.000 0.844 113 P CB 1.608 33.307 31.700 -0.002 0.000 1.094 114 D N 2.000 122.463 120.400 0.105 0.000 2.365 114 D HA 0.125 4.765 4.640 -0.000 0.000 0.237 114 D C 0.582 176.926 176.300 0.074 0.000 1.190 114 D CA -0.138 53.929 54.000 0.111 0.000 0.867 114 D CB 0.004 40.888 40.800 0.140 0.000 1.050 114 D HN 0.241 nan 8.370 nan 0.000 0.491 115 L N 2.830 124.060 121.223 0.011 0.000 2.653 115 L HA 0.067 4.407 4.340 -0.000 0.000 0.231 115 L C 2.096 178.881 176.870 -0.142 0.000 1.153 115 L CA -0.234 54.507 54.840 -0.164 0.000 0.933 115 L CB 0.013 41.784 42.059 -0.480 0.000 1.175 115 L HN 0.230 nan 8.230 nan 0.000 0.473 116 S N 0.874 116.631 115.700 0.095 0.000 2.365 116 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 116 S C 1.798 176.504 174.600 0.176 0.000 1.039 116 S CA 2.134 60.454 58.200 0.200 0.000 1.033 116 S CB -0.236 63.060 63.200 0.159 0.000 0.887 116 S HN 0.563 nan 8.310 nan 0.000 0.447 117 N N 0.708 119.497 118.700 0.148 0.000 2.120 117 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 117 N C 1.460 177.078 175.510 0.181 0.000 1.024 117 N CA 1.153 54.295 53.050 0.153 0.000 0.852 117 N CB -0.452 38.127 38.487 0.153 0.000 1.003 117 N HN 0.337 nan 8.380 nan 0.000 0.424 118 F N 0.350 120.309 119.950 0.015 0.000 2.043 118 F HA -0.247 4.279 4.527 -0.000 0.000 0.297 118 F C 1.614 177.437 175.800 0.038 0.000 1.121 118 F CA 1.690 59.671 58.000 -0.032 0.000 1.199 118 F CB -0.810 38.033 39.000 -0.262 0.000 0.968 118 F HN 0.078 nan 8.300 nan 0.000 0.478 119 Y N 0.496 120.908 120.300 0.186 0.000 2.145 119 Y HA -0.124 4.426 4.550 -0.000 0.000 0.286 119 Y C 2.683 178.631 175.900 0.080 0.000 1.145 119 Y CA 0.817 58.987 58.100 0.116 0.000 1.148 119 Y CB -1.759 36.816 38.460 0.191 0.000 0.981 119 Y HN 0.179 nan 8.280 nan 0.000 0.507 120 A N 0.099 123.058 122.820 0.232 0.000 1.892 120 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 120 A C 2.177 179.805 177.584 0.074 0.000 1.188 120 A CA 2.139 54.256 52.037 0.133 0.000 0.631 120 A CB -0.905 18.161 19.000 0.110 0.000 0.822 120 A HN 0.569 nan 8.150 nan 0.000 0.447 121 Q N -2.231 117.599 119.800 0.049 0.000 2.135 121 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 121 Q C 2.019 178.020 176.000 0.001 0.000 0.981 121 Q CA 1.777 57.585 55.803 0.007 0.000 0.856 121 Q CB -0.350 28.382 28.738 -0.011 0.000 0.902 121 Q HN 0.838 nan 8.270 nan 0.000 0.425 122 Y N 1.557 121.758 120.300 -0.165 0.000 2.224 122 Y HA -0.210 4.340 4.550 -0.000 0.000 0.289 122 Y C 2.086 177.949 175.900 -0.062 0.000 1.146 122 Y CA 1.501 59.516 58.100 -0.142 0.000 1.182 122 Y CB -0.042 38.328 38.460 -0.150 0.000 0.983 122 Y HN -0.104 nan 8.280 nan 0.000 0.524 123 K N -0.155 120.181 120.400 -0.107 0.000 2.148 123 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 123 K C 2.186 178.693 176.600 -0.154 0.000 1.050 123 K CA 1.299 57.482 56.287 -0.173 0.000 0.942 123 K CB -0.242 32.234 32.500 -0.039 0.000 0.724 123 K HN 0.434 nan 8.250 nan 0.000 0.446 124 S N 0.903 116.545 115.700 -0.096 0.000 2.474 124 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 124 S C 1.791 176.319 174.600 -0.120 0.000 0.997 124 S CA 0.903 59.056 58.200 -0.079 0.000 0.949 124 S CB -0.685 62.495 63.200 -0.032 0.000 0.766 124 S HN 0.549 nan 8.310 nan 0.000 0.517 125 I N -1.645 118.821 120.570 -0.172 0.000 3.793 125 I HA 0.335 4.505 4.170 -0.000 0.000 0.315 125 I C -0.307 175.588 176.117 -0.370 0.000 1.275 125 I CA -0.238 60.948 61.300 -0.190 0.000 1.214 125 I CB -0.724 37.213 38.000 -0.105 0.000 1.018 125 I HN 0.048 nan 8.210 nan 0.000 0.439 126 E N 2.221 122.129 120.200 -0.487 0.000 2.393 126 E HA -0.134 4.216 4.350 -0.000 0.000 0.169 126 E C -2.060 173.733 176.600 -1.346 0.000 1.591 126 E CA 0.049 55.882 56.400 -0.944 0.000 0.661 126 E CB -0.870 28.275 29.700 -0.925 0.000 1.097 126 E HN 0.480 nan 8.360 nan 0.000 0.356 127 P HA -0.007 nan 4.420 nan 0.000 0.230 127 P C -1.135 175.496 177.300 -1.114 0.000 1.791 127 P CA 0.588 63.095 63.100 -0.988 0.000 1.020 127 P CB -0.722 30.662 31.700 -0.528 0.000 1.977 128 Y N -1.755 117.626 120.300 -1.531 0.000 2.624 128 Y HA 0.385 4.935 4.550 -0.000 0.000 0.334 128 Y C -0.871 174.359 175.900 -1.116 0.000 1.155 128 Y CA -1.886 55.484 58.100 -1.217 0.000 1.046 128 Y CB 0.490 38.619 38.460 -0.551 0.000 1.316 128 Y HN -0.176 nan 8.280 nan 0.000 0.457 129 L N 3.373 124.357 121.223 -0.397 0.000 2.490 129 L HA 0.267 4.607 4.340 -0.000 0.000 0.274 129 L C -0.636 176.213 176.870 -0.034 0.000 1.201 129 L CA 0.120 54.928 54.840 -0.055 0.000 0.869 129 L CB 0.459 42.640 42.059 0.204 0.000 1.123 129 L HN 0.723 nan 8.230 nan 0.000 0.484 130 K N 5.637 125.993 120.400 -0.073 0.000 2.579 130 K HA 0.397 4.717 4.320 -0.000 0.000 0.250 130 K C -1.145 175.481 176.600 0.043 0.000 0.952 130 K CA -0.924 55.253 56.287 -0.183 0.000 0.857 130 K CB 2.077 34.164 32.500 -0.688 0.000 1.123 130 K HN 0.403 nan 8.250 nan 0.000 0.433 131 K N 2.064 122.521 120.400 0.094 0.000 2.156 131 K HA 0.300 4.620 4.320 -0.000 0.000 0.254 131 K C 0.823 177.584 176.600 0.268 0.000 0.950 131 K CA -0.722 55.660 56.287 0.158 0.000 0.849 131 K CB 1.647 34.179 32.500 0.053 0.000 1.100 131 K HN 0.260 nan 8.250 nan 0.000 0.434 132 K N 0.872 121.411 120.400 0.232 0.000 2.211 132 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 132 K C -0.387 176.281 176.600 0.113 0.000 1.050 132 K CA 1.195 57.590 56.287 0.180 0.000 0.945 132 K CB 0.096 32.614 32.500 0.031 0.000 0.732 132 K HN 0.534 nan 8.250 nan 0.000 0.451 133 D N 0.686 121.133 120.400 0.079 0.000 2.454 133 D HA 0.105 4.745 4.640 -0.000 0.000 0.247 133 D C -0.330 176.013 176.300 0.072 0.000 1.129 133 D CA -0.176 53.860 54.000 0.060 0.000 0.877 133 D CB 1.249 42.072 40.800 0.039 0.000 1.082 133 D HN -0.044 nan 8.370 nan 0.000 0.537 134 E N -0.232 120.010 120.200 0.070 0.000 2.444 134 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 134 E C 1.314 177.948 176.600 0.057 0.000 1.041 134 E CA -0.088 56.355 56.400 0.072 0.000 0.883 134 E CB 0.228 29.956 29.700 0.047 0.000 1.024 134 E HN 0.261 nan 8.360 nan 0.000 0.470 135 S N 0.391 116.121 115.700 0.051 0.000 2.453 135 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 135 S C 1.512 176.137 174.600 0.042 0.000 1.005 135 S CA 0.468 58.690 58.200 0.037 0.000 0.949 135 S CB -0.015 63.203 63.200 0.031 0.000 0.774 135 S HN 0.082 nan 8.310 nan 0.000 0.510 136 Q N 1.551 121.390 119.800 0.065 0.000 2.198 136 Q HA 0.234 4.574 4.340 -0.000 0.000 0.209 136 Q C -0.061 175.990 176.000 0.085 0.000 0.848 136 Q CA 0.024 55.869 55.803 0.070 0.000 0.974 136 Q CB 0.248 29.036 28.738 0.083 0.000 1.115 136 Q HN 0.939 nan 8.270 nan 0.000 0.494 137 E N -0.815 119.436 120.200 0.085 0.000 2.354 137 E HA 0.402 4.752 4.350 -0.000 0.000 0.269 137 E C 0.552 177.137 176.600 -0.024 0.000 1.036 137 E CA 0.357 56.787 56.400 0.051 0.000 0.876 137 E CB 0.699 30.451 29.700 0.086 0.000 1.009 137 E HN 0.144 nan 8.360 nan 0.000 0.416 138 G N 3.531 112.276 108.800 -0.091 0.000 2.213 138 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.226 138 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.226 138 G C 0.763 175.622 174.900 -0.069 0.000 0.992 138 G CA 0.410 45.461 45.100 -0.082 0.000 0.632 138 G HN 0.649 nan 8.290 nan 0.000 0.511 139 K N -1.095 119.271 120.400 -0.056 0.000 2.350 139 K HA 0.431 4.751 4.320 -0.000 0.000 0.196 139 K C 0.657 177.233 176.600 -0.041 0.000 1.084 139 K CA 0.218 56.483 56.287 -0.036 0.000 0.967 139 K CB 0.372 32.866 32.500 -0.011 0.000 0.950 139 K HN 0.285 nan 8.250 nan 0.000 0.512 140 Q N 1.843 121.610 119.800 -0.055 0.000 2.359 140 Q HA 0.136 4.476 4.340 -0.000 0.000 0.274 140 Q C -1.314 174.620 176.000 -0.111 0.000 1.074 140 Q CA -0.563 55.215 55.803 -0.042 0.000 0.810 140 Q CB 2.478 31.228 28.738 0.020 0.000 1.342 140 Q HN 0.336 nan 8.270 nan 0.000 0.427 141 Q N 1.455 121.207 119.800 -0.080 0.000 2.296 141 Q HA 0.282 4.622 4.340 -0.000 0.000 0.262 141 Q C -0.806 175.203 176.000 0.016 0.000 0.981 141 Q CA -0.118 55.620 55.803 -0.108 0.000 0.905 141 Q CB 0.290 28.996 28.738 -0.054 0.000 1.186 141 Q HN 0.493 nan 8.270 nan 0.000 0.399 142 Y N 2.124 122.429 120.300 0.009 0.000 2.578 142 Y HA 0.035 4.585 4.550 -0.000 0.000 0.339 142 Y C 0.474 176.377 175.900 0.005 0.000 1.231 142 Y CA -0.747 57.361 58.100 0.012 0.000 1.461 142 Y CB 0.555 39.028 38.460 0.021 0.000 1.323 142 Y HN 0.479 nan 8.280 nan 0.000 0.590 143 L N 2.897 124.225 121.223 0.174 0.000 2.357 143 L HA 0.381 4.721 4.340 -0.000 0.000 0.273 143 L C -0.314 176.593 176.870 0.062 0.000 1.080 143 L CA -0.403 54.489 54.840 0.086 0.000 0.803 143 L CB 1.375 43.467 42.059 0.056 0.000 1.174 143 L HN 0.619 nan 8.230 nan 0.000 0.443 144 Q N 2.082 121.905 119.800 0.038 0.000 2.371 144 Q HA 0.208 4.548 4.340 -0.000 0.000 0.244 144 Q C -0.864 175.139 176.000 0.005 0.000 0.882 144 Q CA -0.454 55.360 55.803 0.018 0.000 0.866 144 Q CB 1.847 30.596 28.738 0.018 0.000 1.399 144 Q HN 0.791 nan 8.270 nan 0.000 0.432 145 S N 3.433 119.134 115.700 0.001 0.000 2.566 145 S HA 0.027 4.497 4.470 -0.000 0.000 0.280 145 S C 1.460 176.056 174.600 -0.008 0.000 1.343 145 S CA -0.444 57.755 58.200 -0.002 0.000 1.036 145 S CB 0.567 63.766 63.200 -0.002 0.000 0.866 145 S HN 0.808 nan 8.310 nan 0.000 0.526 146 I N 0.111 120.677 120.570 -0.007 0.000 2.567 146 I HA -0.147 4.023 4.170 -0.000 0.000 0.257 146 I C 1.809 177.920 176.117 -0.010 0.000 1.184 146 I CA 2.041 63.335 61.300 -0.010 0.000 1.451 146 I CB -1.308 36.688 38.000 -0.007 0.000 1.089 146 I HN 1.052 nan 8.210 nan 0.000 0.441 147 E N 1.556 121.752 120.200 -0.007 0.000 2.015 147 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 147 E C 2.016 178.609 176.600 -0.012 0.000 0.991 147 E CA 1.542 57.938 56.400 -0.006 0.000 0.802 147 E CB -0.217 29.481 29.700 -0.003 0.000 0.759 147 E HN 0.623 nan 8.360 nan 0.000 0.447 148 E N -0.023 120.168 120.200 -0.015 0.000 2.171 148 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 148 E C 2.192 178.769 176.600 -0.038 0.000 0.997 148 E CA 1.084 57.469 56.400 -0.025 0.000 0.810 148 E CB -0.090 29.598 29.700 -0.021 0.000 0.738 148 E HN 0.048 nan 8.360 nan 0.000 0.467 149 R N 1.568 122.047 120.500 -0.035 0.000 2.090 149 R HA -0.090 4.250 4.340 -0.000 0.000 0.228 149 R C 1.640 177.916 176.300 -0.041 0.000 1.110 149 R CA 1.398 57.467 56.100 -0.052 0.000 0.973 149 R CB -0.092 30.178 30.300 -0.051 0.000 0.869 149 R HN 0.143 nan 8.270 nan 0.000 0.440 150 E N 0.345 120.534 120.200 -0.019 0.000 2.209 150 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 150 E C 1.533 178.134 176.600 0.002 0.000 0.993 150 E CA 1.153 57.553 56.400 0.000 0.000 0.819 150 E CB -0.001 29.702 29.700 0.005 0.000 0.745 150 E HN 0.369 nan 8.360 nan 0.000 0.477 151 K N 0.326 120.714 120.400 -0.020 0.000 2.360 151 K HA -0.091 4.229 4.320 -0.000 0.000 0.201 151 K C 1.830 178.400 176.600 -0.050 0.000 1.046 151 K CA 0.648 56.915 56.287 -0.033 0.000 0.945 151 K CB 0.056 32.519 32.500 -0.061 0.000 0.750 151 K HN 0.185 nan 8.250 nan 0.000 0.464 152 L N 0.534 121.735 121.223 -0.037 0.000 2.416 152 L HA 0.026 4.366 4.340 -0.000 0.000 0.216 152 L C 0.056 177.014 176.870 0.146 0.000 1.098 152 L CA -0.045 54.789 54.840 -0.010 0.000 0.840 152 L CB -0.132 41.884 42.059 -0.071 0.000 0.981 152 L HN 0.044 nan 8.230 nan 0.000 0.462 153 D N 1.272 121.756 120.400 0.141 0.000 2.487 153 D HA 0.220 4.860 4.640 -0.000 0.000 0.243 153 D C 1.225 177.552 176.300 0.045 0.000 1.154 153 D CA 1.427 55.523 54.000 0.159 0.000 0.876 153 D CB 1.045 41.907 40.800 0.104 0.000 1.161 153 D HN 0.312 nan 8.370 nan 0.000 0.478 154 G N 1.619 110.387 108.800 -0.054 0.000 2.175 154 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 154 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 154 G C 0.869 175.726 174.900 -0.072 0.000 0.982 154 G CA 0.330 45.385 45.100 -0.075 0.000 0.641 154 G HN 0.489 nan 8.290 nan 0.000 0.527 155 L N -1.232 119.955 121.223 -0.060 0.000 2.515 155 L HA 0.229 4.569 4.340 -0.000 0.000 0.202 155 L C 2.353 179.180 176.870 -0.072 0.000 1.056 155 L CA 0.852 55.670 54.840 -0.036 0.000 0.847 155 L CB -0.537 41.511 42.059 -0.018 0.000 1.131 155 L HN 0.340 nan 8.230 nan 0.000 0.484 156 Y N 0.723 120.960 120.300 -0.105 0.000 2.561 156 Y HA 0.046 4.596 4.550 -0.000 0.000 0.291 156 Y C 1.614 177.484 175.900 -0.051 0.000 1.141 156 Y CA 0.402 58.438 58.100 -0.106 0.000 1.303 156 Y CB -0.687 37.693 38.460 -0.132 0.000 1.015 156 Y HN 0.113 nan 8.280 nan 0.000 0.547 157 E N 0.376 120.138 120.200 -0.729 0.000 2.511 157 E HA 0.010 4.360 4.350 -0.000 0.000 0.196 157 E C 0.653 177.123 176.600 -0.217 0.000 1.066 157 E CA 0.240 56.314 56.400 -0.543 0.000 0.871 157 E CB -0.328 29.051 29.700 -0.535 0.000 0.863 157 E HN 0.463 nan 8.360 nan 0.000 0.520 158 C N 1.228 120.441 119.300 -0.145 0.000 2.523 158 C HA -0.051 4.409 4.460 -0.000 0.000 0.406 158 C C 1.410 176.374 174.990 -0.043 0.000 1.449 158 C CA -0.311 58.662 59.018 -0.074 0.000 1.588 158 C CB -0.526 27.185 27.740 -0.048 0.000 2.514 158 C HN 0.376 nan 8.230 nan 0.000 0.606 159 I N 5.601 126.152 120.570 -0.031 0.000 3.860 159 I HA 0.134 4.304 4.170 -0.000 0.000 0.319 159 I C 1.467 177.595 176.117 0.019 0.000 1.279 159 I CA 0.477 61.774 61.300 -0.006 0.000 1.220 159 I CB -1.014 36.980 38.000 -0.009 0.000 1.027 159 I HN 0.834 nan 8.210 nan 0.000 0.428 160 L N 1.143 122.381 121.223 0.025 0.000 3.548 160 L HA -0.263 4.077 4.340 -0.000 0.000 0.443 160 L C 1.647 178.565 176.870 0.080 0.000 1.286 160 L CA 0.074 54.986 54.840 0.120 0.000 0.863 160 L CB -1.797 40.336 42.059 0.123 0.000 1.734 160 L HN 0.484 nan 8.230 nan 0.000 0.873 161 C N -2.249 117.033 119.300 -0.030 0.000 2.485 161 C HA 0.585 5.045 4.460 -0.000 0.000 0.277 161 C C 2.028 176.829 174.990 -0.315 0.000 1.376 161 C CA 0.452 59.403 59.018 -0.113 0.000 1.759 161 C CB 0.153 27.848 27.740 -0.075 0.000 1.970 161 C HN 1.683 nan 8.230 nan 0.000 0.509 162 A N -0.931 121.653 122.820 -0.393 0.000 3.168 162 A HA -0.223 4.097 4.320 -0.000 0.000 0.249 162 A C 1.299 178.668 177.584 -0.357 0.000 1.280 162 A CA 0.929 52.539 52.037 -0.710 0.000 1.128 162 A CB -2.634 15.512 19.000 -1.422 0.000 1.160 162 A HN 0.860 nan 8.150 nan 0.000 0.900 163 C N -0.556 118.621 119.300 -0.206 0.000 2.446 163 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 163 C C 2.947 177.874 174.990 -0.104 0.000 1.275 163 C CA 1.248 60.192 59.018 -0.123 0.000 1.727 163 C CB -2.028 25.663 27.740 -0.081 0.000 2.010 163 C HN 1.320 nan 8.230 nan 0.000 0.486 164 C N 1.479 120.713 119.300 -0.109 0.000 2.491 164 C HA -0.087 4.373 4.460 -0.000 0.000 0.283 164 C C 2.865 177.764 174.990 -0.152 0.000 1.238 164 C CA 1.575 60.528 59.018 -0.108 0.000 1.735 164 C CB -1.570 26.115 27.740 -0.091 0.000 2.080 164 C HN 0.542 nan 8.230 nan 0.000 0.463 165 S N 0.351 115.920 115.700 -0.218 0.000 2.380 165 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 165 S C 1.887 176.298 174.600 -0.314 0.000 1.043 165 S CA 2.293 60.232 58.200 -0.435 0.000 1.038 165 S CB -1.049 61.749 63.200 -0.670 0.000 0.872 165 S HN 0.826 nan 8.310 nan 0.000 0.456 166 T N 1.114 115.580 114.554 -0.147 0.000 3.215 166 T HA 0.078 4.428 4.350 -0.000 0.000 0.254 166 T C 1.431 176.299 174.700 0.280 0.000 1.149 166 T CA 0.901 63.078 62.100 0.128 0.000 1.042 166 T CB -0.362 68.524 68.868 0.030 0.000 0.966 166 T HN 0.520 nan 8.240 nan 0.000 0.534 167 S N -1.433 114.292 115.700 0.042 0.000 2.632 167 S HA 0.187 4.657 4.470 -0.000 0.000 0.237 167 S C 0.719 175.034 174.600 -0.474 0.000 1.037 167 S CA -0.524 57.652 58.200 -0.040 0.000 1.009 167 S CB -0.389 62.779 63.200 -0.054 0.000 0.974 167 S HN 0.438 nan 8.310 nan 0.000 0.544 168 C N 3.916 122.928 119.300 -0.480 0.000 2.373 168 C HA 0.582 5.042 4.460 -0.000 0.000 0.354 168 C C -1.264 173.119 174.990 -1.013 0.000 1.249 168 C CA -1.680 57.010 59.018 -0.547 0.000 1.784 168 C CB 0.669 28.311 27.740 -0.162 0.000 2.408 168 C HN 0.322 nan 8.230 nan 0.000 0.542 169 P HA -0.105 nan 4.420 nan 0.000 0.216 169 P C 1.737 178.590 177.300 -0.745 0.000 1.150 169 P CA 1.576 63.969 63.100 -1.178 0.000 0.837 169 P CB 0.145 31.462 31.700 -0.638 0.000 0.786 170 S N -2.071 113.425 115.700 -0.341 0.000 2.402 170 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 170 S C 1.761 176.385 174.600 0.040 0.000 1.021 170 S CA 0.864 58.978 58.200 -0.144 0.000 0.974 170 S CB -1.040 61.940 63.200 -0.367 0.000 0.800 170 S HN 0.188 nan 8.310 nan 0.000 0.484 171 Y N 0.492 120.795 120.300 0.005 0.000 2.373 171 Y HA -0.072 4.478 4.550 -0.000 0.000 0.293 171 Y C 1.679 177.590 175.900 0.017 0.000 1.129 171 Y CA 0.826 59.022 58.100 0.161 0.000 1.226 171 Y CB -0.167 38.352 38.460 0.097 0.000 1.000 171 Y HN 0.250 nan 8.280 nan 0.000 0.549 172 W N -0.764 120.294 121.300 -0.403 0.000 2.379 172 W HA -0.173 4.487 4.660 -0.000 0.000 0.307 172 W C 1.987 177.985 176.519 -0.868 0.000 1.200 172 W CA 0.948 57.738 57.345 -0.925 0.000 1.297 172 W CB -1.569 27.152 29.460 -1.232 0.000 1.140 172 W HN 0.205 nan 8.180 nan 0.000 0.507 173 W N -0.620 120.668 121.300 -0.021 0.000 2.494 173 W HA -0.067 4.593 4.660 -0.000 0.000 0.286 173 W C 0.515 177.027 176.519 -0.011 0.000 1.218 173 W CA 0.413 57.754 57.345 -0.008 0.000 1.313 173 W CB -0.571 28.933 29.460 0.072 0.000 1.105 173 W HN -0.198 nan 8.180 nan 0.000 0.561 174 N N -0.584 118.237 118.700 0.201 0.000 2.610 174 N HA 0.162 4.902 4.740 -0.000 0.000 0.307 174 N C 0.953 176.478 175.510 0.024 0.000 1.813 174 N CA 0.087 53.227 53.050 0.150 0.000 0.901 174 N CB 0.619 39.282 38.487 0.293 0.000 1.354 174 N HN -0.005 nan 8.380 nan 0.000 0.491 175 G N 0.555 109.214 108.800 -0.235 0.000 2.498 175 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 175 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 175 G C 1.292 176.008 174.900 -0.306 0.000 1.119 175 G CA 0.875 45.562 45.100 -0.688 0.000 0.766 175 G HN 0.474 nan 8.290 nan 0.000 0.552 176 D N 0.804 121.136 120.400 -0.113 0.000 2.123 176 D HA -0.045 4.595 4.640 -0.000 0.000 0.200 176 D C 1.937 178.216 176.300 -0.034 0.000 0.976 176 D CA 0.991 54.963 54.000 -0.048 0.000 0.831 176 D CB -0.243 40.538 40.800 -0.032 0.000 0.974 176 D HN 0.307 nan 8.370 nan 0.000 0.469 177 K N -1.625 118.754 120.400 -0.034 0.000 2.370 177 K HA 0.068 4.388 4.320 -0.000 0.000 0.194 177 K C -0.148 176.578 176.600 0.211 0.000 1.070 177 K CA -0.343 55.943 56.287 -0.002 0.000 0.998 177 K CB 0.457 32.778 32.500 -0.297 0.000 0.911 177 K HN 0.051 nan 8.250 nan 0.000 0.533 178 Y N 1.795 122.166 120.300 0.117 0.000 2.365 178 Y HA 0.121 4.671 4.550 -0.000 0.000 0.340 178 Y C 0.780 176.806 175.900 0.210 0.000 1.016 178 Y CA -0.877 57.331 58.100 0.181 0.000 1.196 178 Y CB 0.413 38.984 38.460 0.184 0.000 1.167 178 Y HN -0.078 nan 8.280 nan 0.000 0.509 179 L N 5.406 126.512 121.223 -0.195 0.000 2.131 179 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 179 L C 1.332 177.996 176.870 -0.344 0.000 1.092 179 L CA 1.148 55.866 54.840 -0.202 0.000 0.759 179 L CB -1.020 40.951 42.059 -0.146 0.000 0.903 179 L HN 1.025 nan 8.230 nan 0.000 0.435 180 G N -1.368 106.828 108.800 -1.006 0.000 2.730 180 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 180 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 180 G C -2.346 172.292 174.900 -0.437 0.000 1.343 180 G CA -0.484 44.170 45.100 -0.745 0.000 0.826 180 G HN -0.061 nan 8.290 nan 0.000 0.582 181 P HA -0.045 nan 4.420 nan 0.000 0.214 181 P C 2.414 179.649 177.300 -0.108 0.000 1.163 181 P CA 3.070 66.090 63.100 -0.133 0.000 0.883 181 P CB -0.071 31.566 31.700 -0.104 0.000 0.788 182 A N -0.475 122.286 122.820 -0.098 0.000 1.869 182 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 182 A C 2.389 179.931 177.584 -0.070 0.000 1.203 182 A CA 2.729 54.743 52.037 -0.038 0.000 0.638 182 A CB -1.892 17.178 19.000 0.117 0.000 0.831 182 A HN 0.042 nan 8.150 nan 0.000 0.450 183 V N 0.081 119.915 119.914 -0.134 0.000 2.295 183 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 183 V C 2.592 178.687 176.094 0.001 0.000 1.049 183 V CA 1.992 64.255 62.300 -0.060 0.000 1.024 183 V CB -0.864 30.891 31.823 -0.113 0.000 0.648 183 V HN 0.563 nan 8.190 nan 0.000 0.447 184 L N -0.910 120.279 121.223 -0.057 0.000 2.042 184 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 184 L C 2.533 179.426 176.870 0.037 0.000 1.076 184 L CA 2.235 57.059 54.840 -0.026 0.000 0.749 184 L CB -0.492 41.524 42.059 -0.072 0.000 0.893 184 L HN 0.396 nan 8.230 nan 0.000 0.432 185 M N -0.912 118.705 119.600 0.029 0.000 2.117 185 M HA -0.224 4.256 4.480 -0.000 0.000 0.262 185 M C 2.357 178.739 176.300 0.137 0.000 1.065 185 M CA 1.599 56.949 55.300 0.082 0.000 1.114 185 M CB -0.025 32.596 32.600 0.036 0.000 1.361 185 M HN 0.182 nan 8.290 nan 0.000 0.408 186 Q N 0.286 120.162 119.800 0.126 0.000 2.124 186 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 186 Q C 2.169 178.325 176.000 0.261 0.000 0.977 186 Q CA 1.799 57.716 55.803 0.190 0.000 0.850 186 Q CB -0.748 28.198 28.738 0.347 0.000 0.901 186 Q HN 0.707 nan 8.270 nan 0.000 0.429 187 A N -0.088 122.869 122.820 0.228 0.000 1.933 187 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 187 A C 1.965 179.679 177.584 0.217 0.000 1.175 187 A CA 1.424 53.587 52.037 0.211 0.000 0.628 187 A CB -0.754 18.314 19.000 0.113 0.000 0.814 187 A HN 0.410 nan 8.150 nan 0.000 0.444 188 Y N 0.213 120.538 120.300 0.043 0.000 2.263 188 Y HA -0.108 4.442 4.550 -0.000 0.000 0.292 188 Y C 2.460 178.348 175.900 -0.020 0.000 1.130 188 Y CA 1.639 59.744 58.100 0.009 0.000 1.179 188 Y CB -0.354 38.099 38.460 -0.011 0.000 0.998 188 Y HN 0.255 nan 8.280 nan 0.000 0.532 189 R N -0.442 119.992 120.500 -0.109 0.000 2.117 189 R HA -0.240 4.100 4.340 -0.000 0.000 0.243 189 R C 1.732 177.745 176.300 -0.479 0.000 1.143 189 R CA 2.315 58.199 56.100 -0.360 0.000 0.968 189 R CB -0.924 29.142 30.300 -0.391 0.000 0.863 189 R HN 0.534 nan 8.270 nan 0.000 0.444 190 W N -0.379 120.876 121.300 -0.074 0.000 2.737 190 W HA 0.122 4.782 4.660 -0.000 0.000 0.262 190 W C 2.261 178.724 176.519 -0.093 0.000 1.282 190 W CA -0.036 57.262 57.345 -0.078 0.000 1.386 190 W CB -0.062 29.346 29.460 -0.087 0.000 1.099 190 W HN 0.010 nan 8.180 nan 0.000 0.621 191 M N 0.453 120.090 119.600 0.061 0.000 2.132 191 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 191 M C 1.820 178.077 176.300 -0.072 0.000 1.065 191 M CA 1.278 56.585 55.300 0.013 0.000 1.122 191 M CB -0.459 32.168 32.600 0.045 0.000 1.365 191 M HN -0.055 nan 8.290 nan 0.000 0.411 192 I N -1.705 118.723 120.570 -0.236 0.000 3.855 192 I HA 0.142 4.312 4.170 -0.000 0.000 0.327 192 I C -0.063 175.960 176.117 -0.157 0.000 1.359 192 I CA 0.301 61.466 61.300 -0.225 0.000 1.142 192 I CB -1.354 36.412 38.000 -0.390 0.000 1.041 192 I HN -0.021 nan 8.210 nan 0.000 0.403 193 D N 2.128 122.466 120.400 -0.103 0.000 2.365 193 D HA 0.063 4.703 4.640 -0.000 0.000 0.237 193 D C 1.460 177.755 176.300 -0.008 0.000 1.190 193 D CA 0.419 54.380 54.000 -0.066 0.000 0.867 193 D CB 1.501 42.281 40.800 -0.034 0.000 1.050 193 D HN 0.378 nan 8.370 nan 0.000 0.491 194 S N 4.185 119.870 115.700 -0.024 0.000 2.441 194 S HA -0.258 4.212 4.470 -0.000 0.000 0.242 194 S C 1.524 176.119 174.600 -0.008 0.000 1.018 194 S CA 0.939 59.131 58.200 -0.014 0.000 0.988 194 S CB -0.119 63.070 63.200 -0.018 0.000 0.778 194 S HN 0.568 nan 8.310 nan 0.000 0.498 195 R N 0.904 121.412 120.500 0.012 0.000 2.210 195 R HA 0.258 4.598 4.340 -0.000 0.000 0.203 195 R C 0.260 176.568 176.300 0.014 0.000 1.010 195 R CA 0.594 56.687 56.100 -0.011 0.000 1.008 195 R CB -0.246 30.087 30.300 0.054 0.000 0.923 195 R HN 0.468 nan 8.270 nan 0.000 0.469 196 D N 0.428 120.883 120.400 0.091 0.000 2.345 196 D HA 0.004 4.644 4.640 -0.000 0.000 0.247 196 D C -0.048 176.326 176.300 0.125 0.000 1.108 196 D CA 0.126 54.210 54.000 0.140 0.000 0.894 196 D CB 0.891 41.812 40.800 0.202 0.000 1.203 196 D HN -0.067 nan 8.370 nan 0.000 0.430 197 D N 2.614 123.149 120.400 0.225 0.000 2.479 197 D HA 0.061 4.701 4.640 -0.000 0.000 0.218 197 D C -0.106 176.256 176.300 0.103 0.000 1.177 197 D CA 0.012 54.101 54.000 0.149 0.000 0.830 197 D CB 0.199 41.059 40.800 0.099 0.000 1.014 197 D HN 0.332 nan 8.370 nan 0.000 0.503 198 F N 0.646 120.579 119.950 -0.029 0.000 2.855 198 F HA 0.168 4.695 4.527 -0.000 0.000 0.317 198 F C 1.872 177.639 175.800 -0.054 0.000 1.169 198 F CA -0.302 57.673 58.000 -0.042 0.000 1.299 198 F CB 0.211 39.177 39.000 -0.055 0.000 0.962 198 F HN -0.250 nan 8.300 nan 0.000 0.506 199 T N -0.736 113.857 114.554 0.064 0.000 2.635 199 T HA -0.284 4.066 4.350 -0.000 0.000 0.267 199 T C 2.001 176.647 174.700 -0.090 0.000 1.040 199 T CA 2.046 64.147 62.100 0.001 0.000 1.156 199 T CB -0.126 68.734 68.868 -0.013 0.000 0.863 199 T HN 0.448 nan 8.240 nan 0.000 0.430 200 E N 0.758 120.888 120.200 -0.117 0.000 2.070 200 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 200 E C 2.256 178.746 176.600 -0.183 0.000 1.004 200 E CA 1.416 57.694 56.400 -0.203 0.000 0.805 200 E CB 0.020 29.673 29.700 -0.078 0.000 0.744 200 E HN 0.579 nan 8.360 nan 0.000 0.451 201 E N 0.348 120.511 120.200 -0.061 0.000 2.274 201 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 201 E C 2.051 178.651 176.600 0.001 0.000 0.996 201 E CA 0.592 56.996 56.400 0.007 0.000 0.840 201 E CB -0.304 29.462 29.700 0.110 0.000 0.772 201 E HN 0.314 nan 8.360 nan 0.000 0.491 202 R N 0.454 120.947 120.500 -0.011 0.000 2.092 202 R HA 0.071 4.411 4.340 -0.000 0.000 0.231 202 R C 2.587 178.853 176.300 -0.057 0.000 1.119 202 R CA 0.784 56.870 56.100 -0.022 0.000 0.970 202 R CB -0.238 30.063 30.300 0.002 0.000 0.864 202 R HN 0.162 nan 8.270 nan 0.000 0.440 203 L N -0.138 120.995 121.223 -0.150 0.000 2.072 203 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 203 L C 2.616 179.431 176.870 -0.092 0.000 1.079 203 L CA 0.927 55.650 54.840 -0.197 0.000 0.752 203 L CB -0.495 41.238 42.059 -0.542 0.000 0.906 203 L HN 0.190 nan 8.230 nan 0.000 0.436 204 A N -0.118 122.648 122.820 -0.090 0.000 2.024 204 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 204 A C 2.206 179.834 177.584 0.074 0.000 1.164 204 A CA 1.681 53.761 52.037 0.071 0.000 0.643 204 A CB -0.366 18.683 19.000 0.081 0.000 0.806 204 A HN 0.166 nan 8.150 nan 0.000 0.451 205 K N -0.455 119.967 120.400 0.036 0.000 2.362 205 K HA 0.088 4.408 4.320 -0.000 0.000 0.200 205 K C 1.073 177.708 176.600 0.058 0.000 1.046 205 K CA 0.745 57.056 56.287 0.041 0.000 0.952 205 K CB -0.300 32.207 32.500 0.012 0.000 0.753 205 K HN 0.544 nan 8.250 nan 0.000 0.466 206 L N 0.619 121.879 121.223 0.063 0.000 2.700 206 L HA 0.147 4.487 4.340 -0.000 0.000 0.234 206 L C 0.134 177.094 176.870 0.150 0.000 1.156 206 L CA -0.180 54.704 54.840 0.073 0.000 0.946 206 L CB 0.202 42.267 42.059 0.010 0.000 1.216 206 L HN -0.043 nan 8.230 nan 0.000 0.493 207 Q N 2.702 122.603 119.800 0.169 0.000 3.184 207 Q HA 0.125 4.465 4.340 -0.000 0.000 0.288 207 Q C -0.675 175.436 176.000 0.184 0.000 1.412 207 Q CA 0.334 56.261 55.803 0.207 0.000 0.991 207 Q CB -0.070 28.777 28.738 0.183 0.000 1.688 207 Q HN 0.492 nan 8.270 nan 0.000 0.554 208 D N -0.951 119.584 120.400 0.225 0.000 2.665 208 D HA 0.205 4.845 4.640 -0.000 0.000 0.287 208 D C -2.422 174.016 176.300 0.230 0.000 1.266 208 D CA -1.247 52.873 54.000 0.201 0.000 0.830 208 D CB 1.401 42.328 40.800 0.211 0.000 1.356 208 D HN -0.089 nan 8.370 nan 0.000 0.437 209 P HA 0.149 nan 4.420 nan 0.000 0.245 209 P C 0.527 177.686 177.300 -0.234 0.000 1.212 209 P CA 0.384 63.446 63.100 -0.064 0.000 0.774 209 P CB 0.088 31.639 31.700 -0.247 0.000 0.999 210 F N -0.144 119.909 119.950 0.173 0.000 2.532 210 F HA 0.098 4.625 4.527 -0.000 0.000 0.278 210 F C 2.634 178.577 175.800 0.239 0.000 0.975 210 F CA 0.441 58.544 58.000 0.172 0.000 1.292 210 F CB -0.974 38.113 39.000 0.145 0.000 1.112 210 F HN -0.275 nan 8.300 nan 0.000 0.703 211 S N 0.980 116.907 115.700 0.377 0.000 2.390 211 S HA -0.270 4.200 4.470 -0.000 0.000 0.234 211 S C 1.772 176.510 174.600 0.230 0.000 1.063 211 S CA 2.435 60.784 58.200 0.248 0.000 1.108 211 S CB -0.609 62.678 63.200 0.145 0.000 0.975 211 S HN 0.352 nan 8.310 nan 0.000 0.442 212 L N -1.299 119.990 121.223 0.109 0.000 2.515 212 L HA 0.380 4.720 4.340 -0.000 0.000 0.202 212 L C 1.196 177.986 176.870 -0.133 0.000 1.056 212 L CA 0.814 55.622 54.840 -0.054 0.000 0.847 212 L CB -0.536 41.301 42.059 -0.370 0.000 1.131 212 L HN 0.164 nan 8.230 nan 0.000 0.484 213 Y N 0.035 120.359 120.300 0.040 0.000 2.665 213 Y HA 0.042 4.592 4.550 -0.000 0.000 0.320 213 Y C 1.883 177.617 175.900 -0.276 0.000 1.204 213 Y CA 0.272 58.319 58.100 -0.088 0.000 1.315 213 Y CB -0.571 37.846 38.460 -0.073 0.000 1.033 213 Y HN 0.154 nan 8.280 nan 0.000 0.509 214 R N -0.260 120.038 120.500 -0.338 0.000 2.276 214 R HA 0.057 4.397 4.340 -0.000 0.000 0.196 214 R C 0.300 175.937 176.300 -1.105 0.000 0.961 214 R CA -0.314 55.357 56.100 -0.715 0.000 1.024 214 R CB -0.682 29.134 30.300 -0.806 0.000 0.940 214 R HN 0.307 nan 8.270 nan 0.000 0.480 215 C N 2.027 120.869 119.300 -0.763 0.000 2.624 215 C HA 0.153 4.613 4.460 -0.000 0.000 0.397 215 C C 0.505 175.238 174.990 -0.429 0.000 1.331 215 C CA -0.527 58.204 59.018 -0.478 0.000 1.716 215 C CB -0.448 27.230 27.740 -0.102 0.000 2.452 215 C HN 0.486 nan 8.230 nan 0.000 0.586 216 H N 3.609 122.627 119.070 -0.086 0.000 2.488 216 H HA 0.162 4.718 4.556 -0.000 0.000 0.294 216 H C 1.078 176.383 175.328 -0.038 0.000 1.088 216 H CA 0.583 56.601 56.048 -0.049 0.000 1.086 216 H CB -0.330 29.403 29.762 -0.049 0.000 1.569 216 H HN 0.939 nan 8.280 nan 0.000 0.548 217 T N 0.957 115.525 114.554 0.025 0.000 3.970 217 T HA -0.171 4.179 4.350 -0.000 0.000 0.361 217 T C 1.523 176.223 174.700 -0.000 0.000 0.758 217 T CA 0.575 62.678 62.100 0.006 0.000 1.940 217 T CB -1.948 66.928 68.868 0.014 0.000 1.821 217 T HN 0.450 nan 8.240 nan 0.000 0.818 218 I N -0.334 120.227 120.570 -0.015 0.000 2.439 218 I HA -0.069 4.101 4.170 -0.000 0.000 0.251 218 I C 1.770 177.857 176.117 -0.049 0.000 1.139 218 I CA 0.873 62.152 61.300 -0.034 0.000 1.438 218 I CB -0.115 37.843 38.000 -0.071 0.000 1.085 218 I HN 0.439 nan 8.210 nan 0.000 0.427 219 M N -0.547 119.020 119.600 -0.055 0.000 2.939 219 M HA -0.271 4.209 4.480 -0.000 0.000 0.202 219 M C 0.839 177.098 176.300 -0.067 0.000 0.592 219 M CA 0.632 55.900 55.300 -0.054 0.000 0.749 219 M CB -2.717 29.860 32.600 -0.039 0.000 2.692 219 M HN 0.421 nan 8.290 nan 0.000 0.382 220 N N -0.021 118.621 118.700 -0.095 0.000 2.188 220 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 220 N C 1.731 177.186 175.510 -0.091 0.000 1.018 220 N CA 1.722 54.709 53.050 -0.104 0.000 0.858 220 N CB 0.096 38.483 38.487 -0.166 0.000 0.989 220 N HN 0.838 nan 8.380 nan 0.000 0.426 221 C N 0.472 119.713 119.300 -0.098 0.000 2.359 221 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 221 C C 2.662 177.613 174.990 -0.065 0.000 1.192 221 C CA 1.066 60.033 59.018 -0.085 0.000 1.759 221 C CB -1.456 26.235 27.740 -0.082 0.000 2.038 221 C HN 0.292 nan 8.230 nan 0.000 0.448 222 T N 0.873 115.393 114.554 -0.057 0.000 2.759 222 T HA 0.043 4.393 4.350 -0.000 0.000 0.269 222 T C 1.837 176.512 174.700 -0.041 0.000 1.042 222 T CA 1.939 64.011 62.100 -0.046 0.000 1.140 222 T CB -0.857 67.986 68.868 -0.042 0.000 0.864 222 T HN 0.843 nan 8.240 nan 0.000 0.455 223 G N -0.269 108.506 108.800 -0.043 0.000 2.882 223 G HA2 0.013 3.973 3.960 -0.000 0.000 0.206 223 G HA3 0.013 3.973 3.960 -0.000 0.000 0.206 223 G C 1.189 176.070 174.900 -0.033 0.000 1.155 223 G CA 0.978 46.056 45.100 -0.035 0.000 0.800 223 G HN 0.504 nan 8.290 nan 0.000 0.524 224 T N -1.242 113.289 114.554 -0.038 0.000 3.130 224 T HA 0.081 4.431 4.350 -0.000 0.000 0.288 224 T C 0.898 175.576 174.700 -0.035 0.000 0.936 224 T CA -0.171 61.909 62.100 -0.033 0.000 0.897 224 T CB -0.558 68.290 68.868 -0.034 0.000 1.178 224 T HN 0.174 nan 8.240 nan 0.000 0.543 225 C N 4.127 123.403 119.300 -0.040 0.000 2.592 225 C HA 0.278 4.737 4.460 -0.000 0.000 0.408 225 C C -0.835 174.134 174.990 -0.035 0.000 1.436 225 C CA -1.104 57.889 59.018 -0.042 0.000 1.595 225 C CB 0.558 28.272 27.740 -0.044 0.000 2.487 225 C HN 0.366 nan 8.230 nan 0.000 0.610 226 P HA -0.028 nan 4.420 nan 0.000 0.226 226 P C 0.884 178.166 177.300 -0.031 0.000 1.153 226 P CA 1.293 64.376 63.100 -0.028 0.000 0.777 226 P CB 0.029 31.713 31.700 -0.026 0.000 0.794 227 K N -1.493 118.884 120.400 -0.040 0.000 2.373 227 K HA 0.272 4.592 4.320 -0.000 0.000 0.202 227 K C 1.040 177.611 176.600 -0.049 0.000 1.025 227 K CA 0.434 56.693 56.287 -0.048 0.000 1.115 227 K CB -0.164 32.298 32.500 -0.063 0.000 0.858 227 K HN 0.101 nan 8.250 nan 0.000 0.525 228 G N 2.272 111.047 108.800 -0.041 0.000 2.249 228 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.273 228 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.273 228 G C 0.176 175.051 174.900 -0.042 0.000 1.036 228 G CA 0.328 45.406 45.100 -0.037 0.000 0.824 228 G HN 0.209 nan 8.290 nan 0.000 0.504 229 L N -1.136 120.058 121.223 -0.048 0.000 2.469 229 L HA 0.464 4.804 4.340 -0.000 0.000 0.253 229 L C 0.918 177.765 176.870 -0.038 0.000 1.143 229 L CA -0.707 54.104 54.840 -0.048 0.000 0.804 229 L CB 1.086 43.109 42.059 -0.059 0.000 1.214 229 L HN 0.237 nan 8.230 nan 0.000 0.476 230 N N -0.271 118.410 118.700 -0.032 0.000 2.762 230 N HA 0.246 4.986 4.740 -0.000 0.000 0.252 230 N C -2.244 173.244 175.510 -0.036 0.000 1.269 230 N CA -1.286 51.745 53.050 -0.032 0.000 0.799 230 N CB 1.391 39.862 38.487 -0.026 0.000 1.173 230 N HN 0.244 nan 8.380 nan 0.000 0.516 231 P HA -0.078 nan 4.420 nan 0.000 0.213 231 P C 1.503 178.765 177.300 -0.063 0.000 1.170 231 P CA 1.159 64.230 63.100 -0.047 0.000 0.898 231 P CB 0.126 31.795 31.700 -0.051 0.000 0.787 232 G N 0.511 109.276 108.800 -0.058 0.000 2.529 232 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.219 232 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.219 232 G C 1.662 176.515 174.900 -0.078 0.000 1.177 232 G CA 1.758 46.822 45.100 -0.060 0.000 0.773 232 G HN 0.236 nan 8.290 nan 0.000 0.573 233 K N 1.335 121.692 120.400 -0.072 0.000 2.160 233 K HA 0.045 4.365 4.320 -0.000 0.000 0.206 233 K C 2.528 179.035 176.600 -0.154 0.000 1.047 233 K CA 1.821 58.059 56.287 -0.082 0.000 0.930 233 K CB -0.659 31.811 32.500 -0.051 0.000 0.720 233 K HN 0.263 nan 8.250 nan 0.000 0.450 234 A N 0.130 122.842 122.820 -0.181 0.000 1.898 234 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 234 A C 2.087 179.417 177.584 -0.422 0.000 1.183 234 A CA 1.303 53.112 52.037 -0.380 0.000 0.622 234 A CB -0.512 18.382 19.000 -0.178 0.000 0.824 234 A HN 0.266 nan 8.150 nan 0.000 0.444 235 I N 0.527 120.965 120.570 -0.219 0.000 2.194 235 I HA -0.288 3.882 4.170 -0.000 0.000 0.246 235 I C 2.853 178.867 176.117 -0.172 0.000 1.093 235 I CA 1.442 62.643 61.300 -0.166 0.000 1.355 235 I CB -0.490 37.459 38.000 -0.085 0.000 1.046 235 I HN 0.323 nan 8.210 nan 0.000 0.413 236 A N -0.528 122.201 122.820 -0.152 0.000 1.933 236 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 236 A C 2.257 179.761 177.584 -0.133 0.000 1.175 236 A CA 1.727 53.700 52.037 -0.107 0.000 0.628 236 A CB -0.552 18.401 19.000 -0.077 0.000 0.814 236 A HN 0.348 nan 8.150 nan 0.000 0.444 237 E N 0.102 120.150 120.200 -0.252 0.000 2.077 237 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 237 E C 1.785 178.273 176.600 -0.186 0.000 0.989 237 E CA 1.077 57.321 56.400 -0.260 0.000 0.800 237 E CB -0.353 29.020 29.700 -0.546 0.000 0.746 237 E HN 0.692 nan 8.360 nan 0.000 0.452 238 I N 0.550 120.958 120.570 -0.270 0.000 2.127 238 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 238 I C 2.169 178.272 176.117 -0.024 0.000 1.075 238 I CA 1.318 62.560 61.300 -0.096 0.000 1.334 238 I CB -0.302 37.631 38.000 -0.112 0.000 1.040 238 I HN 0.049 nan 8.210 nan 0.000 0.405 239 K N 0.993 121.365 120.400 -0.047 0.000 2.074 239 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 239 K C 2.126 178.779 176.600 0.088 0.000 1.048 239 K CA 1.513 57.820 56.287 0.034 0.000 0.926 239 K CB -0.185 32.341 32.500 0.043 0.000 0.713 239 K HN 0.329 nan 8.250 nan 0.000 0.444 240 K N 0.450 120.880 120.400 0.050 0.000 2.057 240 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 240 K C 2.222 178.884 176.600 0.104 0.000 1.049 240 K CA 1.493 57.819 56.287 0.067 0.000 0.931 240 K CB -0.155 32.370 32.500 0.041 0.000 0.714 240 K HN 0.178 nan 8.250 nan 0.000 0.440 241 M N 0.249 119.918 119.600 0.115 0.000 2.117 241 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 241 M C 2.288 178.756 176.300 0.280 0.000 1.065 241 M CA 1.322 56.722 55.300 0.168 0.000 1.114 241 M CB -0.278 32.408 32.600 0.143 0.000 1.361 241 M HN 0.104 nan 8.290 nan 0.000 0.408 242 M N -0.101 119.653 119.600 0.256 0.000 2.195 242 M HA -0.145 4.335 4.480 -0.000 0.000 0.260 242 M C 1.964 178.454 176.300 0.316 0.000 1.066 242 M CA 1.495 57.023 55.300 0.380 0.000 1.089 242 M CB -1.159 31.613 32.600 0.287 0.000 1.377 242 M HN 0.326 nan 8.290 nan 0.000 0.411 243 A N -0.793 122.141 122.820 0.190 0.000 2.345 243 A HA 0.166 4.486 4.320 -0.000 0.000 0.225 243 A C 1.588 179.193 177.584 0.035 0.000 1.243 243 A CA 0.951 53.038 52.037 0.085 0.000 0.875 243 A CB -0.517 18.529 19.000 0.076 0.000 0.929 243 A HN 0.551 nan 8.150 nan 0.000 0.502 244 T N -4.250 110.350 114.554 0.076 0.000 3.130 244 T HA 0.245 4.595 4.350 -0.000 0.000 0.288 244 T C 0.257 174.999 174.700 0.071 0.000 0.936 244 T CA -0.032 62.097 62.100 0.049 0.000 0.897 244 T CB -0.842 68.068 68.868 0.070 0.000 1.178 244 T HN 0.438 nan 8.240 nan 0.000 0.543 245 Y N 1.602 121.925 120.300 0.037 0.000 2.301 245 Y HA 0.766 5.316 4.550 -0.000 0.000 0.328 245 Y C 0.005 175.920 175.900 0.024 0.000 1.242 245 Y CA -1.305 56.814 58.100 0.032 0.000 1.323 245 Y CB 0.774 39.257 38.460 0.038 0.000 1.266 245 Y HN -0.245 nan 8.280 nan 0.000 0.527 246 K N 2.758 123.213 120.400 0.091 0.000 2.118 246 K HA 0.324 4.644 4.320 -0.000 0.000 0.254 246 K C -0.619 176.017 176.600 0.059 0.000 0.961 246 K CA -0.481 55.796 56.287 -0.015 0.000 0.876 246 K CB 1.479 33.987 32.500 0.013 0.000 1.077 246 K HN 1.054 nan 8.250 nan 0.000 0.440 247 E N 0.000 120.192 120.200 -0.014 0.000 2.725 247 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 247 E CA 0.000 56.420 56.400 0.033 0.000 0.976 247 E CB 0.000 29.738 29.700 0.063 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440