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 3plf_1_D DATA FIRST_RESID 49 DATA SEQUENCE GTVDKKMVEK CWKLMDKVVR LCQNPKLALK NSPPYILDLL PDTYQHLRTI DATA SEQUENCE LSRYEGKMET LGENEYFRVF MENLMKKTKQ TISLFKEGKE RMYEENSQPR DATA SEQUENCE RNLTKLSLIF SHMLAELKGI FPSGLFQGDT FRITKADAAE FWRKAFGEKT DATA SEQUENCE IVPWKSFRQA LHEVHPISSG LEAMALKSTI DLTCNDYISV FEFDIFTRLF DATA SEQUENCE QPWSSLLRNW NSLAVTHPGY MAFLTYDEVK ARLQKFIHKP GSYIFRLSCT DATA SEQUENCE RLGQWAIGYV TADGNILQTI PHNKPLFQAL IDGFREGFYL FPDGRNQNPD DATA SEQUENCE L 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 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 49 G C 0.000 174.876 174.900 -0.040 0.000 0.946 49 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 50 T N 0.442 114.981 114.554 -0.026 0.000 2.933 50 T HA 0.309 4.657 4.350 -0.004 0.000 0.306 50 T C 0.552 175.237 174.700 -0.025 0.000 1.045 50 T CA 0.265 62.353 62.100 -0.020 0.000 1.143 50 T CB 0.817 69.676 68.868 -0.014 0.000 1.003 50 T HN 0.573 nan 8.240 nan 0.000 0.540 51 V N 4.746 124.659 119.914 -0.002 0.000 2.435 51 V HA 0.454 4.572 4.120 -0.004 0.000 0.290 51 V C -0.061 176.043 176.094 0.016 0.000 1.030 51 V CA -0.817 61.487 62.300 0.007 0.000 0.881 51 V CB 1.605 33.467 31.823 0.064 0.000 0.983 51 V HN 1.044 nan 8.190 nan 0.000 0.445 52 D N 2.658 123.047 120.400 -0.019 0.000 2.533 52 D HA 0.407 5.045 4.640 -0.004 0.000 0.247 52 D C 0.800 177.063 176.300 -0.061 0.000 1.056 52 D CA -0.975 53.008 54.000 -0.028 0.000 1.054 52 D CB 1.184 41.966 40.800 -0.030 0.000 1.400 52 D HN 0.181 nan 8.370 nan 0.000 0.533 53 K N 0.480 120.842 120.400 -0.063 0.000 2.107 53 K HA -0.305 4.012 4.320 -0.004 0.000 0.211 53 K C 1.692 178.204 176.600 -0.146 0.000 1.049 53 K CA 2.244 58.471 56.287 -0.099 0.000 0.927 53 K CB -0.184 32.289 32.500 -0.045 0.000 0.714 53 K HN 0.486 nan 8.250 nan 0.000 0.452 54 K N 0.083 120.424 120.400 -0.097 0.000 1.991 54 K HA -0.219 4.099 4.320 -0.004 0.000 0.212 54 K C 2.253 178.770 176.600 -0.138 0.000 1.049 54 K CA 2.043 58.272 56.287 -0.096 0.000 0.932 54 K CB -0.332 32.133 32.500 -0.058 0.000 0.717 54 K HN 0.327 nan 8.250 nan 0.000 0.441 55 M N 0.952 120.473 119.600 -0.132 0.000 2.144 55 M HA -0.184 4.293 4.480 -0.004 0.000 0.260 55 M C 1.861 178.023 176.300 -0.230 0.000 1.067 55 M CA 1.607 56.820 55.300 -0.146 0.000 1.095 55 M CB 0.010 32.536 32.600 -0.123 0.000 1.365 55 M HN 0.110 nan 8.290 nan 0.000 0.406 56 V N 0.861 120.576 119.914 -0.331 0.000 2.287 56 V HA -0.294 3.824 4.120 -0.004 0.000 0.248 56 V C 2.021 177.584 176.094 -0.885 0.000 1.053 56 V CA 2.341 64.266 62.300 -0.626 0.000 1.027 56 V CB -0.973 30.411 31.823 -0.732 0.000 0.646 56 V HN 0.549 nan 8.190 nan 0.000 0.447 57 E N 0.130 119.947 120.200 -0.638 0.000 2.110 57 E HA -0.288 4.059 4.350 -0.004 0.000 0.193 57 E C 2.247 178.809 176.600 -0.062 0.000 0.988 57 E CA 1.451 57.697 56.400 -0.257 0.000 0.804 57 E CB -0.213 29.450 29.700 -0.061 0.000 0.745 57 E HN 0.576 nan 8.360 nan 0.000 0.458 58 K N 0.823 121.161 120.400 -0.104 0.000 2.057 58 K HA -0.157 4.160 4.320 -0.004 0.000 0.207 58 K C 2.113 178.698 176.600 -0.026 0.000 1.049 58 K CA 1.526 57.784 56.287 -0.047 0.000 0.931 58 K CB -0.157 32.305 32.500 -0.063 0.000 0.714 58 K HN 0.129 nan 8.250 nan 0.000 0.440 59 C N 0.108 119.362 119.300 -0.078 0.000 2.429 59 C HA -0.083 4.375 4.460 -0.004 0.000 0.277 59 C C 2.313 177.394 174.990 0.151 0.000 1.262 59 C CA 0.232 59.244 59.018 -0.009 0.000 1.733 59 C CB -1.149 26.554 27.740 -0.062 0.000 2.010 59 C HN 0.672 nan 8.230 nan 0.000 0.483 60 W N 1.445 122.767 121.300 0.037 0.000 2.350 60 W HA -0.074 4.584 4.660 -0.005 0.000 0.289 60 W C 2.395 178.885 176.519 -0.048 0.000 1.215 60 W CA 1.012 58.373 57.345 0.027 0.000 1.236 60 W CB -1.042 28.464 29.460 0.076 0.000 1.130 60 W HN 0.441 nan 8.180 nan 0.000 0.541 61 K N -0.181 120.334 120.400 0.191 0.000 2.062 61 K HA -0.098 4.220 4.320 -0.004 0.000 0.205 61 K C 2.097 178.714 176.600 0.028 0.000 1.051 61 K CA 1.018 57.348 56.287 0.072 0.000 0.941 61 K CB -0.617 31.914 32.500 0.052 0.000 0.719 61 K HN 0.095 nan 8.250 nan 0.000 0.440 62 L N 0.487 121.732 121.223 0.036 0.000 2.083 62 L HA -0.183 4.155 4.340 -0.004 0.000 0.209 62 L C 2.430 179.298 176.870 -0.002 0.000 1.083 62 L CA 1.204 56.052 54.840 0.015 0.000 0.752 62 L CB -0.284 41.790 42.059 0.025 0.000 0.899 62 L HN 0.248 nan 8.230 nan 0.000 0.433 63 M N -0.709 118.903 119.600 0.019 0.000 2.117 63 M HA -0.209 4.268 4.480 -0.004 0.000 0.262 63 M C 1.799 178.041 176.300 -0.096 0.000 1.065 63 M CA 1.528 56.802 55.300 -0.042 0.000 1.114 63 M CB -0.513 32.097 32.600 0.017 0.000 1.361 63 M HN 0.155 nan 8.290 nan 0.000 0.408 64 D N 0.598 120.948 120.400 -0.084 0.000 2.123 64 D HA -0.181 4.457 4.640 -0.004 0.000 0.196 64 D C 1.842 178.071 176.300 -0.118 0.000 0.992 64 D CA 1.300 55.226 54.000 -0.123 0.000 0.833 64 D CB -0.336 40.396 40.800 -0.114 0.000 0.954 64 D HN 0.348 nan 8.370 nan 0.000 0.455 65 K N 0.668 121.012 120.400 -0.094 0.000 2.057 65 K HA -0.098 4.220 4.320 -0.004 0.000 0.207 65 K C 2.032 178.539 176.600 -0.155 0.000 1.049 65 K CA 0.681 56.903 56.287 -0.109 0.000 0.931 65 K CB 0.007 32.462 32.500 -0.075 0.000 0.714 65 K HN -0.075 nan 8.250 nan 0.000 0.440 66 V N 0.872 120.702 119.914 -0.141 0.000 2.332 66 V HA -0.253 3.864 4.120 -0.004 0.000 0.248 66 V C 2.324 178.290 176.094 -0.213 0.000 1.055 66 V CA 1.625 63.823 62.300 -0.171 0.000 1.038 66 V CB -0.231 31.514 31.823 -0.131 0.000 0.651 66 V HN 0.173 nan 8.190 nan 0.000 0.450 67 V N -0.076 119.722 119.914 -0.195 0.000 2.287 67 V HA -0.298 3.820 4.120 -0.004 0.000 0.248 67 V C 2.587 178.576 176.094 -0.176 0.000 1.053 67 V CA 2.225 64.412 62.300 -0.187 0.000 1.027 67 V CB -0.817 30.899 31.823 -0.179 0.000 0.646 67 V HN 0.496 nan 8.190 nan 0.000 0.447 68 R N -0.725 119.671 120.500 -0.173 0.000 2.081 68 R HA -0.141 4.196 4.340 -0.004 0.000 0.235 68 R C 2.203 178.383 176.300 -0.201 0.000 1.131 68 R CA 1.207 57.213 56.100 -0.157 0.000 0.960 68 R CB -0.501 29.718 30.300 -0.135 0.000 0.856 68 R HN 0.307 nan 8.270 nan 0.000 0.436 69 L N 0.244 121.272 121.223 -0.326 0.000 2.046 69 L HA -0.175 4.163 4.340 -0.004 0.000 0.208 69 L C 2.226 178.823 176.870 -0.456 0.000 1.077 69 L CA 1.436 55.924 54.840 -0.587 0.000 0.747 69 L CB -0.759 40.634 42.059 -1.110 0.000 0.896 69 L HN 0.260 nan 8.230 nan 0.000 0.432 70 C N -1.411 117.726 119.300 -0.272 0.000 2.500 70 C HA -0.039 4.419 4.460 -0.004 0.000 0.273 70 C C 2.561 177.557 174.990 0.010 0.000 1.428 70 C CA -0.062 58.951 59.018 -0.009 0.000 1.766 70 C CB -0.728 27.009 27.740 -0.005 0.000 1.817 70 C HN 0.540 nan 8.230 nan 0.000 0.543 71 Q N 0.751 120.520 119.800 -0.051 0.000 2.369 71 Q HA -0.019 4.319 4.340 -0.004 0.000 0.206 71 Q C 0.809 176.811 176.000 0.004 0.000 0.963 71 Q CA 0.156 55.944 55.803 -0.026 0.000 0.894 71 Q CB -0.160 28.545 28.738 -0.055 0.000 0.965 71 Q HN 0.565 nan 8.270 nan 0.000 0.475 72 N N 1.601 120.311 118.700 0.016 0.000 2.315 72 N HA -0.082 4.656 4.740 -0.004 0.000 0.270 72 N C -2.015 173.508 175.510 0.021 0.000 1.329 72 N CA -0.633 52.428 53.050 0.018 0.000 0.860 72 N CB 0.949 39.487 38.487 0.085 0.000 1.095 72 N HN -0.017 nan 8.380 nan 0.000 0.487 73 P HA -0.064 nan 4.420 nan 0.000 0.222 73 P C 0.750 178.037 177.300 -0.021 0.000 1.147 73 P CA 1.205 64.301 63.100 -0.007 0.000 0.790 73 P CB 0.291 31.978 31.700 -0.021 0.000 0.780 74 K N -0.585 119.750 120.400 -0.110 0.000 2.281 74 K HA -0.065 4.253 4.320 -0.004 0.000 0.203 74 K C 1.856 178.487 176.600 0.052 0.000 1.046 74 K CA 0.859 57.048 56.287 -0.163 0.000 0.938 74 K CB -0.539 31.627 32.500 -0.556 0.000 0.737 74 K HN 0.191 nan 8.250 nan 0.000 0.458 75 L N -0.075 121.258 121.223 0.184 0.000 2.156 75 L HA -0.001 4.337 4.340 -0.004 0.000 0.208 75 L C 0.976 177.950 176.870 0.174 0.000 1.095 75 L CA 0.461 55.478 54.840 0.296 0.000 0.770 75 L CB -0.386 41.864 42.059 0.319 0.000 0.914 75 L HN 0.204 nan 8.230 nan 0.000 0.439 76 A N 0.555 123.450 122.820 0.125 0.000 2.739 76 A HA -0.204 4.114 4.320 -0.004 0.000 0.296 76 A C 0.348 178.002 177.584 0.117 0.000 1.488 76 A CA 0.192 52.288 52.037 0.097 0.000 0.746 76 A CB -2.418 16.625 19.000 0.072 0.000 1.047 76 A HN 0.298 nan 8.150 nan 0.000 0.477 77 L N -0.174 121.146 121.223 0.161 0.000 2.490 77 L HA 0.095 4.432 4.340 -0.004 0.000 0.274 77 L C 1.013 177.986 176.870 0.171 0.000 1.201 77 L CA 0.569 55.533 54.840 0.206 0.000 0.869 77 L CB 0.389 42.628 42.059 0.301 0.000 1.123 77 L HN 0.474 nan 8.230 nan 0.000 0.484 78 K N 2.475 122.929 120.400 0.089 0.000 2.174 78 K HA 0.143 4.460 4.320 -0.004 0.000 0.275 78 K C 0.102 176.495 176.600 -0.345 0.000 1.015 78 K CA -0.747 55.502 56.287 -0.063 0.000 0.933 78 K CB 0.684 33.162 32.500 -0.036 0.000 1.025 78 K HN 0.346 nan 8.250 nan 0.000 0.463 79 N N 2.297 120.631 118.700 -0.611 0.000 2.671 79 N HA -0.026 4.711 4.740 -0.004 0.000 0.274 79 N C -1.477 173.710 175.510 -0.537 0.000 1.188 79 N CA 0.308 52.668 53.050 -1.151 0.000 1.065 79 N CB -0.013 37.997 38.487 -0.794 0.000 1.415 79 N HN 0.538 nan 8.380 nan 0.000 0.511 80 S N 3.352 118.836 115.700 -0.360 0.000 2.649 80 S HA 0.469 4.937 4.470 -0.004 0.000 0.274 80 S C -2.966 171.627 174.600 -0.012 0.000 1.176 80 S CA -1.054 57.061 58.200 -0.142 0.000 0.988 80 S CB 1.151 64.305 63.200 -0.077 0.000 1.071 80 S HN 0.174 nan 8.310 nan 0.000 0.478 81 P HA 0.253 nan 4.420 nan 0.000 0.268 81 P C -2.599 174.766 177.300 0.108 0.000 1.204 81 P CA -0.850 62.302 63.100 0.087 0.000 0.768 81 P CB 0.017 31.752 31.700 0.058 0.000 0.842 82 P HA 0.137 nan 4.420 nan 0.000 0.287 82 P C -1.496 175.936 177.300 0.221 0.000 1.281 82 P CA -0.175 63.013 63.100 0.148 0.000 0.781 82 P CB 0.386 32.152 31.700 0.111 0.000 0.903 83 Y N 4.059 124.392 120.300 0.055 0.000 2.388 83 Y HA 0.279 4.826 4.550 -0.005 0.000 0.328 83 Y C 1.158 177.083 175.900 0.041 0.000 0.963 83 Y CA -1.240 56.887 58.100 0.046 0.000 1.240 83 Y CB 0.711 39.189 38.460 0.031 0.000 1.118 83 Y HN 0.352 nan 8.280 nan 0.000 0.484 84 I N 4.238 124.761 120.570 -0.079 0.000 2.361 84 I HA -0.243 3.925 4.170 -0.004 0.000 0.251 84 I C 1.013 176.912 176.117 -0.364 0.000 1.133 84 I CA 1.195 62.398 61.300 -0.161 0.000 1.413 84 I CB 0.245 38.211 38.000 -0.057 0.000 1.073 84 I HN 0.581 nan 8.210 nan 0.000 0.424 85 L N 0.330 121.126 121.223 -0.711 0.000 2.275 85 L HA -0.170 4.168 4.340 -0.004 0.000 0.215 85 L C 1.790 178.370 176.870 -0.483 0.000 1.119 85 L CA 1.589 56.030 54.840 -0.665 0.000 0.790 85 L CB -1.156 40.345 42.059 -0.929 0.000 0.919 85 L HN 0.276 nan 8.230 nan 0.000 0.443 86 D N -1.650 118.486 120.400 -0.440 0.000 2.324 86 D HA 0.053 4.690 4.640 -0.004 0.000 0.212 86 D C 2.361 178.626 176.300 -0.057 0.000 0.984 86 D CA 0.350 54.288 54.000 -0.103 0.000 0.885 86 D CB 0.286 41.149 40.800 0.105 0.000 0.996 86 D HN 0.176 nan 8.370 nan 0.000 0.505 87 L N 0.481 121.664 121.223 -0.066 0.000 2.046 87 L HA -0.127 4.210 4.340 -0.004 0.000 0.208 87 L C 2.470 179.313 176.870 -0.045 0.000 1.077 87 L CA 0.882 55.716 54.840 -0.010 0.000 0.747 87 L CB -0.315 41.764 42.059 0.033 0.000 0.896 87 L HN 0.023 nan 8.230 nan 0.000 0.432 88 L N -0.723 120.410 121.223 -0.151 0.000 2.027 88 L HA -0.117 4.220 4.340 -0.004 0.000 0.206 88 L C -0.098 176.746 176.870 -0.044 0.000 1.074 88 L CA 1.249 55.993 54.840 -0.161 0.000 0.745 88 L CB -1.709 40.175 42.059 -0.292 0.000 0.898 88 L HN 0.191 nan 8.230 nan 0.000 0.433 89 P HA -0.149 nan 4.420 nan 0.000 0.216 89 P C 0.795 178.146 177.300 0.085 0.000 1.150 89 P CA 1.344 64.452 63.100 0.014 0.000 0.837 89 P CB -0.017 31.664 31.700 -0.032 0.000 0.786 90 D N -1.572 118.859 120.400 0.051 0.000 2.144 90 D HA -0.100 4.538 4.640 -0.004 0.000 0.199 90 D C 1.838 178.197 176.300 0.097 0.000 0.984 90 D CA 1.329 55.369 54.000 0.067 0.000 0.834 90 D CB -0.988 39.848 40.800 0.060 0.000 0.955 90 D HN 0.148 nan 8.370 nan 0.000 0.465 91 T N -0.099 114.526 114.554 0.120 0.000 2.777 91 T HA -0.166 4.181 4.350 -0.004 0.000 0.266 91 T C 1.753 176.577 174.700 0.206 0.000 1.040 91 T CA 0.811 63.025 62.100 0.190 0.000 1.141 91 T CB -0.454 68.549 68.868 0.225 0.000 0.868 91 T HN 0.219 nan 8.240 nan 0.000 0.444 92 Y N 2.210 122.527 120.300 0.029 0.000 2.128 92 Y HA -0.212 4.335 4.550 -0.004 0.000 0.284 92 Y C 2.502 178.314 175.900 -0.147 0.000 1.154 92 Y CA 1.429 59.441 58.100 -0.148 0.000 1.149 92 Y CB -0.435 37.789 38.460 -0.394 0.000 0.976 92 Y HN 0.057 nan 8.280 nan 0.000 0.505 93 Q N -0.664 118.936 119.800 -0.333 0.000 2.119 93 Q HA -0.228 4.110 4.340 -0.004 0.000 0.201 93 Q C 2.321 178.195 176.000 -0.211 0.000 0.972 93 Q CA 1.801 57.367 55.803 -0.394 0.000 0.847 93 Q CB -0.728 27.939 28.738 -0.117 0.000 0.903 93 Q HN 0.707 nan 8.270 nan 0.000 0.433 94 H N 0.289 119.290 119.070 -0.116 0.000 2.395 94 H HA 0.038 4.591 4.556 -0.004 0.000 0.299 94 H C 2.086 177.394 175.328 -0.034 0.000 1.070 94 H CA 0.716 56.735 56.048 -0.048 0.000 1.356 94 H CB 0.258 30.019 29.762 -0.001 0.000 1.401 94 H HN 0.155 nan 8.280 nan 0.000 0.524 95 L N 0.176 121.446 121.223 0.079 0.000 2.131 95 L HA -0.160 4.177 4.340 -0.004 0.000 0.210 95 L C 2.942 179.891 176.870 0.133 0.000 1.092 95 L CA 0.874 55.814 54.840 0.168 0.000 0.759 95 L CB -0.258 42.100 42.059 0.498 0.000 0.903 95 L HN 0.172 nan 8.230 nan 0.000 0.435 96 R N -0.689 119.782 120.500 -0.049 0.000 2.073 96 R HA -0.137 4.200 4.340 -0.004 0.000 0.234 96 R C 2.318 178.565 176.300 -0.087 0.000 1.134 96 R CA 1.962 58.000 56.100 -0.103 0.000 0.952 96 R CB -0.471 29.526 30.300 -0.505 0.000 0.850 96 R HN 0.303 nan 8.270 nan 0.000 0.433 97 T N 1.328 115.779 114.554 -0.170 0.000 2.684 97 T HA -0.144 4.204 4.350 -0.004 0.000 0.267 97 T C 1.857 176.481 174.700 -0.126 0.000 1.036 97 T CA 1.388 63.389 62.100 -0.166 0.000 1.148 97 T CB -0.183 68.535 68.868 -0.251 0.000 0.863 97 T HN 0.162 nan 8.240 nan 0.000 0.436 98 I N 0.699 121.162 120.570 -0.178 0.000 2.163 98 I HA -0.169 3.999 4.170 -0.004 0.000 0.243 98 I C 2.304 178.454 176.117 0.056 0.000 1.085 98 I CA 1.327 62.580 61.300 -0.079 0.000 1.347 98 I CB -0.413 37.387 38.000 -0.334 0.000 1.044 98 I HN 0.211 nan 8.210 nan 0.000 0.408 99 L N -0.482 120.752 121.223 0.019 0.000 2.093 99 L HA -0.202 4.135 4.340 -0.004 0.000 0.208 99 L C 2.727 179.650 176.870 0.088 0.000 1.085 99 L CA 1.055 55.932 54.840 0.062 0.000 0.755 99 L CB -0.601 41.514 42.059 0.093 0.000 0.904 99 L HN 0.233 nan 8.230 nan 0.000 0.435 100 S N -0.192 115.538 115.700 0.050 0.000 2.365 100 S HA -0.174 4.293 4.470 -0.004 0.000 0.225 100 S C 2.137 176.740 174.600 0.005 0.000 1.039 100 S CA 1.236 59.450 58.200 0.023 0.000 1.033 100 S CB -0.068 63.127 63.200 -0.008 0.000 0.887 100 S HN 0.306 nan 8.310 nan 0.000 0.447 101 R N -0.327 120.171 120.500 -0.002 0.000 2.189 101 R HA 0.014 4.352 4.340 -0.004 0.000 0.223 101 R C 0.841 176.989 176.300 -0.254 0.000 1.092 101 R CA 0.926 56.953 56.100 -0.122 0.000 0.989 101 R CB -0.808 29.398 30.300 -0.158 0.000 0.876 101 R HN 0.579 nan 8.270 nan 0.000 0.457 102 Y N 0.616 120.898 120.300 -0.030 0.000 2.571 102 Y HA 0.214 4.762 4.550 -0.004 0.000 0.275 102 Y C 0.364 176.250 175.900 -0.024 0.000 1.179 102 Y CA -0.521 57.560 58.100 -0.030 0.000 1.242 102 Y CB 0.165 38.587 38.460 -0.063 0.000 1.126 102 Y HN -0.030 nan 8.280 nan 0.000 0.524 103 E N 0.323 120.559 120.200 0.060 0.000 2.415 103 E HA 0.187 4.535 4.350 -0.004 0.000 0.260 103 E C 1.147 177.764 176.600 0.028 0.000 1.016 103 E CA 1.080 57.505 56.400 0.041 0.000 0.924 103 E CB 0.190 29.902 29.700 0.020 0.000 0.961 103 E HN 0.671 nan 8.360 nan 0.000 0.459 104 G N 4.280 113.101 108.800 0.035 0.000 2.253 104 G HA2 -0.341 3.616 3.960 -0.004 0.000 0.251 104 G HA3 -0.341 3.616 3.960 -0.004 0.000 0.251 104 G C 0.435 175.359 174.900 0.040 0.000 0.998 104 G CA 0.714 45.831 45.100 0.027 0.000 0.621 104 G HN 0.584 nan 8.290 nan 0.000 0.524 105 K N -0.114 120.329 120.400 0.071 0.000 3.084 105 K HA 0.613 4.931 4.320 -0.004 0.000 0.210 105 K C 1.608 178.299 176.600 0.151 0.000 1.137 105 K CA -0.580 55.768 56.287 0.102 0.000 1.010 105 K CB 0.188 32.745 32.500 0.096 0.000 0.806 105 K HN 0.106 nan 8.250 nan 0.000 0.460 106 M N 1.640 121.295 119.600 0.091 0.000 2.213 106 M HA -0.152 4.325 4.480 -0.004 0.000 0.263 106 M C 2.065 178.368 176.300 0.006 0.000 1.062 106 M CA 1.650 56.977 55.300 0.045 0.000 1.105 106 M CB -0.701 31.912 32.600 0.022 0.000 1.385 106 M HN 0.561 nan 8.290 nan 0.000 0.417 107 E N -0.105 120.107 120.200 0.020 0.000 2.130 107 E HA -0.186 4.161 4.350 -0.004 0.000 0.196 107 E C 1.533 178.134 176.600 0.002 0.000 0.998 107 E CA 2.059 58.465 56.400 0.009 0.000 0.806 107 E CB -1.037 28.672 29.700 0.016 0.000 0.738 107 E HN 0.404 nan 8.360 nan 0.000 0.459 108 T N 1.813 116.387 114.554 0.033 0.000 2.737 108 T HA -0.096 4.252 4.350 -0.004 0.000 0.265 108 T C 1.923 176.572 174.700 -0.084 0.000 1.038 108 T CA 1.311 63.431 62.100 0.033 0.000 1.144 108 T CB -0.348 68.607 68.868 0.145 0.000 0.866 108 T HN 0.118 nan 8.240 nan 0.000 0.434 109 L N 1.604 122.696 121.223 -0.219 0.000 2.046 109 L HA 0.146 4.484 4.340 -0.004 0.000 0.208 109 L C 2.553 179.276 176.870 -0.245 0.000 1.077 109 L CA 1.866 56.381 54.840 -0.542 0.000 0.747 109 L CB -1.114 40.401 42.059 -0.907 0.000 0.896 109 L HN 0.296 nan 8.230 nan 0.000 0.432 110 G N -1.496 107.236 108.800 -0.114 0.000 2.448 110 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.219 110 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.219 110 G C 1.380 176.278 174.900 -0.003 0.000 1.127 110 G CA 0.776 45.867 45.100 -0.016 0.000 0.766 110 G HN 0.411 nan 8.290 nan 0.000 0.552 111 E N -0.246 119.935 120.200 -0.031 0.000 2.474 111 E HA 0.105 4.452 4.350 -0.004 0.000 0.195 111 E C 0.466 177.040 176.600 -0.044 0.000 1.039 111 E CA -0.475 55.910 56.400 -0.026 0.000 0.881 111 E CB -0.105 29.582 29.700 -0.022 0.000 0.970 111 E HN 0.431 nan 8.360 nan 0.000 0.486 112 N N 0.806 119.465 118.700 -0.068 0.000 2.438 112 N HA -0.062 4.675 4.740 -0.004 0.000 0.267 112 N C 0.993 176.488 175.510 -0.026 0.000 1.222 112 N CA 0.138 53.111 53.050 -0.128 0.000 0.930 112 N CB 0.604 38.969 38.487 -0.204 0.000 1.083 112 N HN 0.043 nan 8.380 nan 0.000 0.476 113 E N 3.186 123.367 120.200 -0.031 0.000 2.048 113 E HA -0.348 4.000 4.350 -0.004 0.000 0.202 113 E C 1.032 177.651 176.600 0.032 0.000 1.021 113 E CA 1.551 57.955 56.400 0.007 0.000 0.825 113 E CB -0.169 29.558 29.700 0.045 0.000 0.756 113 E HN 0.822 nan 8.360 nan 0.000 0.454 114 Y N -0.177 120.138 120.300 0.025 0.000 2.128 114 Y HA -0.266 4.282 4.550 -0.004 0.000 0.284 114 Y C 1.977 177.994 175.900 0.194 0.000 1.154 114 Y CA 2.018 60.194 58.100 0.127 0.000 1.149 114 Y CB -0.533 38.091 38.460 0.273 0.000 0.976 114 Y HN 0.183 nan 8.280 nan 0.000 0.505 115 F N 0.989 120.951 119.950 0.020 0.000 2.186 115 F HA -0.100 4.425 4.527 -0.003 0.000 0.299 115 F C 2.371 178.094 175.800 -0.130 0.000 1.090 115 F CA 1.571 59.537 58.000 -0.057 0.000 1.307 115 F CB -0.444 38.567 39.000 0.019 0.000 1.019 115 F HN -0.069 nan 8.300 nan 0.000 0.489 116 R N -0.347 120.096 120.500 -0.096 0.000 2.083 116 R HA -0.166 4.172 4.340 -0.004 0.000 0.237 116 R C 2.161 178.292 176.300 -0.282 0.000 1.137 116 R CA 1.887 57.877 56.100 -0.183 0.000 0.951 116 R CB -1.032 29.207 30.300 -0.101 0.000 0.851 116 R HN 0.228 nan 8.270 nan 0.000 0.434 117 V N 0.754 120.469 119.914 -0.332 0.000 2.343 117 V HA -0.251 3.866 4.120 -0.004 0.000 0.247 117 V C 1.980 177.832 176.094 -0.404 0.000 1.051 117 V CA 1.794 63.834 62.300 -0.432 0.000 1.036 117 V CB -0.592 30.862 31.823 -0.616 0.000 0.654 117 V HN 0.222 nan 8.190 nan 0.000 0.451 118 F N -0.010 119.560 119.950 -0.634 0.000 2.095 118 F HA -0.240 4.285 4.527 -0.003 0.000 0.298 118 F C 2.421 177.958 175.800 -0.438 0.000 1.104 118 F CA 1.938 59.598 58.000 -0.567 0.000 1.232 118 F CB -0.144 38.420 39.000 -0.727 0.000 0.987 118 F HN 0.035 nan 8.300 nan 0.000 0.475 119 M N 0.219 119.580 119.600 -0.400 0.000 2.175 119 M HA -0.184 4.294 4.480 -0.004 0.000 0.264 119 M C 2.212 178.319 176.300 -0.322 0.000 1.063 119 M CA 1.599 56.667 55.300 -0.387 0.000 1.119 119 M CB -1.496 30.807 32.600 -0.495 0.000 1.377 119 M HN 0.376 nan 8.290 nan 0.000 0.415 120 E N 0.392 120.416 120.200 -0.295 0.000 2.077 120 E HA -0.254 4.094 4.350 -0.004 0.000 0.193 120 E C 1.806 178.277 176.600 -0.216 0.000 0.989 120 E CA 1.577 57.849 56.400 -0.213 0.000 0.800 120 E CB -0.048 29.546 29.700 -0.177 0.000 0.746 120 E HN 0.424 nan 8.360 nan 0.000 0.452 121 N N 0.183 118.709 118.700 -0.290 0.000 2.188 121 N HA -0.159 4.579 4.740 -0.004 0.000 0.184 121 N C 1.841 177.167 175.510 -0.306 0.000 1.018 121 N CA 0.807 53.688 53.050 -0.282 0.000 0.858 121 N CB -0.206 38.088 38.487 -0.322 0.000 0.989 121 N HN 0.222 nan 8.380 nan 0.000 0.426 122 L N 0.219 121.194 121.223 -0.414 0.000 2.093 122 L HA 0.037 4.374 4.340 -0.004 0.000 0.208 122 L C 2.188 179.011 176.870 -0.079 0.000 1.085 122 L CA 1.518 56.202 54.840 -0.261 0.000 0.755 122 L CB -0.631 41.253 42.059 -0.291 0.000 0.904 122 L HN 0.317 nan 8.230 nan 0.000 0.435 123 M N -0.906 118.625 119.600 -0.114 0.000 2.099 123 M HA -0.247 4.231 4.480 -0.004 0.000 0.262 123 M C 2.391 178.667 176.300 -0.040 0.000 1.067 123 M CA 1.886 57.151 55.300 -0.059 0.000 1.124 123 M CB -0.144 32.407 32.600 -0.082 0.000 1.353 123 M HN 0.266 nan 8.290 nan 0.000 0.410 124 K N 0.042 120.397 120.400 -0.074 0.000 2.032 124 K HA -0.190 4.127 4.320 -0.004 0.000 0.209 124 K C 1.930 178.499 176.600 -0.052 0.000 1.048 124 K CA 1.345 57.594 56.287 -0.063 0.000 0.927 124 K CB 0.072 32.523 32.500 -0.082 0.000 0.712 124 K HN 0.170 nan 8.250 nan 0.000 0.441 125 K N 0.098 120.449 120.400 -0.082 0.000 2.057 125 K HA -0.108 4.210 4.320 -0.004 0.000 0.207 125 K C 2.278 178.950 176.600 0.121 0.000 1.049 125 K CA 1.944 58.166 56.287 -0.108 0.000 0.931 125 K CB -0.642 31.639 32.500 -0.366 0.000 0.714 125 K HN 0.487 nan 8.250 nan 0.000 0.440 126 T N -0.611 114.079 114.554 0.228 0.000 2.737 126 T HA -0.078 4.270 4.350 -0.004 0.000 0.265 126 T C 1.930 176.707 174.700 0.129 0.000 1.038 126 T CA 0.947 63.198 62.100 0.252 0.000 1.144 126 T CB -0.098 68.863 68.868 0.154 0.000 0.866 126 T HN 0.144 nan 8.240 nan 0.000 0.434 127 K N 0.928 121.369 120.400 0.069 0.000 2.063 127 K HA -0.190 4.128 4.320 -0.004 0.000 0.208 127 K C 2.693 179.321 176.600 0.047 0.000 1.048 127 K CA 1.738 58.050 56.287 0.042 0.000 0.928 127 K CB -0.289 32.218 32.500 0.013 0.000 0.713 127 K HN 0.523 nan 8.250 nan 0.000 0.442 128 Q N 0.388 120.209 119.800 0.034 0.000 2.096 128 Q HA -0.164 4.174 4.340 -0.004 0.000 0.204 128 Q C 1.712 177.749 176.000 0.062 0.000 0.982 128 Q CA 2.022 57.836 55.803 0.019 0.000 0.850 128 Q CB 0.020 28.743 28.738 -0.026 0.000 0.901 128 Q HN 0.269 nan 8.270 nan 0.000 0.422 129 T N 1.084 115.714 114.554 0.128 0.000 2.737 129 T HA -0.105 4.243 4.350 -0.004 0.000 0.265 129 T C 1.820 176.680 174.700 0.266 0.000 1.038 129 T CA 1.356 63.583 62.100 0.211 0.000 1.144 129 T CB -0.204 68.855 68.868 0.319 0.000 0.866 129 T HN 0.267 nan 8.240 nan 0.000 0.434 130 I N 1.313 121.993 120.570 0.184 0.000 2.208 130 I HA -0.196 3.972 4.170 -0.004 0.000 0.245 130 I C 2.641 178.853 176.117 0.157 0.000 1.097 130 I CA 1.063 62.457 61.300 0.156 0.000 1.363 130 I CB -0.343 37.698 38.000 0.068 0.000 1.051 130 I HN 0.176 nan 8.210 nan 0.000 0.413 131 S N 0.588 116.346 115.700 0.098 0.000 2.402 131 S HA -0.144 4.324 4.470 -0.004 0.000 0.229 131 S C 1.867 176.498 174.600 0.051 0.000 1.021 131 S CA 0.964 59.200 58.200 0.060 0.000 0.974 131 S CB -0.356 62.860 63.200 0.026 0.000 0.800 131 S HN 0.299 nan 8.310 nan 0.000 0.484 132 L N 1.031 122.282 121.223 0.048 0.000 2.017 132 L HA 0.000 4.338 4.340 -0.004 0.000 0.208 132 L C 1.821 178.637 176.870 -0.090 0.000 1.073 132 L CA 1.785 56.597 54.840 -0.046 0.000 0.745 132 L CB -0.875 41.130 42.059 -0.089 0.000 0.894 132 L HN 0.206 nan 8.230 nan 0.000 0.432 133 F N 0.123 120.055 119.950 -0.029 0.000 2.134 133 F HA -0.206 4.320 4.527 -0.001 0.000 0.299 133 F C 2.610 178.397 175.800 -0.022 0.000 1.097 133 F CA 1.900 59.881 58.000 -0.033 0.000 1.264 133 F CB -0.477 38.521 39.000 -0.004 0.000 1.001 133 F HN 0.080 nan 8.300 nan 0.000 0.479 134 K N 0.287 120.794 120.400 0.178 0.000 2.063 134 K HA -0.225 4.093 4.320 -0.004 0.000 0.208 134 K C 1.870 178.497 176.600 0.044 0.000 1.048 134 K CA 1.944 58.289 56.287 0.097 0.000 0.928 134 K CB -0.086 32.456 32.500 0.070 0.000 0.713 134 K HN 0.222 nan 8.250 nan 0.000 0.442 135 E N -1.173 119.035 120.200 0.013 0.000 2.122 135 E HA -0.028 4.320 4.350 -0.004 0.000 0.190 135 E C 1.782 178.356 176.600 -0.043 0.000 0.977 135 E CA 0.957 57.348 56.400 -0.016 0.000 0.820 135 E CB -0.006 29.678 29.700 -0.027 0.000 0.770 135 E HN 0.462 nan 8.360 nan 0.000 0.462 136 G N 0.307 109.055 108.800 -0.086 0.000 2.448 136 G HA2 -0.169 3.788 3.960 -0.004 0.000 0.218 136 G HA3 -0.169 3.788 3.960 -0.004 0.000 0.218 136 G C 0.374 175.199 174.900 -0.124 0.000 1.135 136 G CA 0.791 45.806 45.100 -0.142 0.000 0.784 136 G HN 0.140 nan 8.290 nan 0.000 0.543 137 K N -1.209 119.152 120.400 -0.065 0.000 1.779 137 K HA -0.241 4.076 4.320 -0.004 0.000 0.128 137 K C 1.525 178.103 176.600 -0.037 0.000 1.288 137 K CA 1.739 58.029 56.287 0.005 0.000 0.398 137 K CB -0.910 31.602 32.500 0.020 0.000 0.609 137 K HN 0.137 nan 8.250 nan 0.000 0.874 138 E N 1.141 121.360 120.200 0.032 0.000 2.347 138 E HA -0.078 4.269 4.350 -0.004 0.000 0.196 138 E C 1.836 178.399 176.600 -0.061 0.000 1.008 138 E CA 1.107 57.573 56.400 0.110 0.000 0.852 138 E CB -0.133 29.651 29.700 0.141 0.000 0.783 138 E HN 0.295 nan 8.360 nan 0.000 0.505 139 R N 0.096 120.513 120.500 -0.138 0.000 2.237 139 R HA 0.063 4.401 4.340 -0.004 0.000 0.219 139 R C 2.047 178.175 176.300 -0.286 0.000 1.080 139 R CA 0.587 56.595 56.100 -0.154 0.000 0.995 139 R CB -0.107 30.121 30.300 -0.120 0.000 0.875 139 R HN 0.099 nan 8.270 nan 0.000 0.462 140 M N -0.427 118.849 119.600 -0.541 0.000 2.279 140 M HA -0.134 4.343 4.480 -0.004 0.000 0.264 140 M C 0.988 176.911 176.300 -0.630 0.000 1.062 140 M CA 1.642 56.504 55.300 -0.730 0.000 1.099 140 M CB -0.415 31.553 32.600 -1.053 0.000 1.394 140 M HN 0.149 nan 8.290 nan 0.000 0.426 141 Y N -0.051 120.237 120.300 -0.020 0.000 2.462 141 Y HA 0.248 4.796 4.550 -0.002 0.000 0.261 141 Y C 0.450 176.349 175.900 -0.001 0.000 1.146 141 Y CA -0.789 57.315 58.100 0.007 0.000 1.283 141 Y CB -0.610 37.865 38.460 0.025 0.000 1.090 141 Y HN 0.242 nan 8.280 nan 0.000 0.526 142 E N 1.770 121.985 120.200 0.025 0.000 2.129 142 E HA -0.012 4.336 4.350 -0.004 0.000 0.283 142 E C 0.832 177.430 176.600 -0.003 0.000 1.080 142 E CA -0.122 56.288 56.400 0.015 0.000 0.867 142 E CB 0.707 30.399 29.700 -0.014 0.000 1.056 142 E HN 0.381 nan 8.360 nan 0.000 0.404 143 E N 3.333 123.543 120.200 0.018 0.000 2.118 143 E HA -0.237 4.110 4.350 -0.004 0.000 0.195 143 E C 0.336 176.932 176.600 -0.006 0.000 0.992 143 E CA 1.344 57.752 56.400 0.013 0.000 0.804 143 E CB 0.161 29.875 29.700 0.024 0.000 0.741 143 E HN 0.464 nan 8.360 nan 0.000 0.458 144 N N 0.166 118.859 118.700 -0.012 0.000 2.235 144 N HA 0.001 4.738 4.740 -0.004 0.000 0.209 144 N C -0.342 175.149 175.510 -0.032 0.000 1.122 144 N CA 0.038 53.076 53.050 -0.020 0.000 0.845 144 N CB 0.869 39.345 38.487 -0.018 0.000 1.004 144 N HN 0.042 nan 8.380 nan 0.000 0.499 145 S N -0.255 115.419 115.700 -0.043 0.000 2.584 145 S HA -0.009 4.458 4.470 -0.004 0.000 0.270 145 S C 1.355 175.916 174.600 -0.066 0.000 1.346 145 S CA -0.383 57.782 58.200 -0.058 0.000 1.018 145 S CB 1.427 64.580 63.200 -0.079 0.000 0.899 145 S HN 0.095 nan 8.310 nan 0.000 0.542 146 Q N 1.738 121.498 119.800 -0.066 0.000 2.046 146 Q HA 0.087 4.425 4.340 -0.004 0.000 0.200 146 Q C -0.956 174.987 176.000 -0.095 0.000 0.975 146 Q CA 1.893 57.654 55.803 -0.069 0.000 0.836 146 Q CB -1.695 27.007 28.738 -0.060 0.000 0.896 146 Q HN 0.677 nan 8.270 nan 0.000 0.428 147 P HA -0.147 nan 4.420 nan 0.000 0.218 147 P C 0.742 177.926 177.300 -0.193 0.000 1.148 147 P CA 1.522 64.523 63.100 -0.163 0.000 0.822 147 P CB -0.015 31.568 31.700 -0.195 0.000 0.784 148 R N 0.393 120.790 120.500 -0.171 0.000 2.066 148 R HA -0.116 4.222 4.340 -0.004 0.000 0.232 148 R C 2.319 178.563 176.300 -0.094 0.000 1.131 148 R CA 1.603 57.613 56.100 -0.151 0.000 0.955 148 R CB -1.189 29.044 30.300 -0.111 0.000 0.851 148 R HN -0.125 nan 8.270 nan 0.000 0.432 149 R N 0.887 121.343 120.500 -0.073 0.000 2.105 149 R HA -0.067 4.270 4.340 -0.004 0.000 0.239 149 R C 1.479 177.744 176.300 -0.058 0.000 1.135 149 R CA 2.120 58.191 56.100 -0.048 0.000 0.967 149 R CB -0.833 29.441 30.300 -0.042 0.000 0.861 149 R HN 0.351 nan 8.270 nan 0.000 0.442 150 N N 0.364 119.012 118.700 -0.086 0.000 2.166 150 N HA -0.154 4.584 4.740 -0.004 0.000 0.186 150 N C 1.511 176.973 175.510 -0.081 0.000 1.019 150 N CA 1.345 54.338 53.050 -0.095 0.000 0.856 150 N CB -0.379 38.041 38.487 -0.111 0.000 0.993 150 N HN 0.245 nan 8.380 nan 0.000 0.426 151 L N 1.124 122.295 121.223 -0.087 0.000 2.056 151 L HA -0.037 4.300 4.340 -0.004 0.000 0.207 151 L C 1.890 178.774 176.870 0.023 0.000 1.078 151 L CA 1.648 56.465 54.840 -0.038 0.000 0.749 151 L CB -1.092 40.911 42.059 -0.095 0.000 0.901 151 L HN 0.045 nan 8.230 nan 0.000 0.433 152 T N -0.493 114.068 114.554 0.013 0.000 2.788 152 T HA -0.233 4.115 4.350 -0.004 0.000 0.268 152 T C 1.855 176.585 174.700 0.050 0.000 1.044 152 T CA 1.788 63.918 62.100 0.049 0.000 1.139 152 T CB -0.180 68.713 68.868 0.042 0.000 0.867 152 T HN 0.355 nan 8.240 nan 0.000 0.454 153 K N 0.821 121.225 120.400 0.006 0.000 2.057 153 K HA 0.035 4.353 4.320 -0.004 0.000 0.206 153 K C 2.187 178.757 176.600 -0.049 0.000 1.050 153 K CA 0.940 57.214 56.287 -0.022 0.000 0.935 153 K CB -0.340 32.082 32.500 -0.131 0.000 0.715 153 K HN 0.243 nan 8.250 nan 0.000 0.439 154 L N 0.770 121.961 121.223 -0.053 0.000 2.042 154 L HA -0.213 4.125 4.340 -0.004 0.000 0.210 154 L C 2.415 179.328 176.870 0.072 0.000 1.076 154 L CA 1.466 56.266 54.840 -0.067 0.000 0.749 154 L CB -0.370 41.690 42.059 0.003 0.000 0.893 154 L HN 0.206 nan 8.230 nan 0.000 0.432 155 S N -0.316 115.488 115.700 0.174 0.000 2.368 155 S HA -0.156 4.311 4.470 -0.004 0.000 0.225 155 S C 1.841 176.530 174.600 0.150 0.000 1.030 155 S CA 0.955 59.304 58.200 0.247 0.000 0.999 155 S CB -0.292 63.014 63.200 0.178 0.000 0.844 155 S HN 0.184 nan 8.310 nan 0.000 0.459 156 L N 1.789 123.049 121.223 0.060 0.000 2.046 156 L HA 0.069 4.406 4.340 -0.004 0.000 0.208 156 L C 1.931 178.663 176.870 -0.230 0.000 1.077 156 L CA 1.391 56.182 54.840 -0.082 0.000 0.747 156 L CB -0.932 41.156 42.059 0.048 0.000 0.896 156 L HN 0.304 nan 8.230 nan 0.000 0.432 157 I N -1.830 118.707 120.570 -0.054 0.000 2.226 157 I HA -0.336 3.832 4.170 -0.004 0.000 0.245 157 I C 2.192 178.272 176.117 -0.061 0.000 1.100 157 I CA 1.080 62.359 61.300 -0.034 0.000 1.374 157 I CB -0.329 37.563 38.000 -0.179 0.000 1.057 157 I HN 0.112 nan 8.210 nan 0.000 0.413 158 F N 0.271 120.234 119.950 0.021 0.000 2.171 158 F HA -0.227 4.298 4.527 -0.004 0.000 0.300 158 F C 2.908 178.746 175.800 0.064 0.000 1.090 158 F CA 1.582 59.608 58.000 0.043 0.000 1.293 158 F CB -0.892 38.126 39.000 0.031 0.000 1.013 158 F HN -0.004 nan 8.300 nan 0.000 0.486 159 S N -0.923 114.886 115.700 0.182 0.000 2.356 159 S HA -0.217 4.251 4.470 -0.004 0.000 0.223 159 S C 1.932 176.653 174.600 0.202 0.000 1.032 159 S CA 1.582 59.860 58.200 0.129 0.000 1.005 159 S CB -0.506 62.711 63.200 0.028 0.000 0.867 159 S HN 0.548 nan 8.310 nan 0.000 0.449 160 H N -0.009 119.188 119.070 0.213 0.000 2.387 160 H HA 0.026 4.579 4.556 -0.005 0.000 0.299 160 H C 2.285 177.747 175.328 0.223 0.000 1.090 160 H CA 1.630 57.816 56.048 0.230 0.000 1.332 160 H CB -0.113 29.787 29.762 0.230 0.000 1.386 160 H HN 0.365 nan 8.280 nan 0.000 0.516 161 M N -0.007 119.792 119.600 0.332 0.000 2.117 161 M HA -0.143 4.335 4.480 -0.004 0.000 0.262 161 M C 2.210 178.740 176.300 0.383 0.000 1.065 161 M CA 1.044 56.555 55.300 0.351 0.000 1.114 161 M CB -0.063 32.693 32.600 0.259 0.000 1.361 161 M HN 0.223 nan 8.290 nan 0.000 0.408 162 L N 0.643 122.043 121.223 0.295 0.000 2.046 162 L HA -0.062 4.276 4.340 -0.004 0.000 0.208 162 L C 2.516 179.410 176.870 0.040 0.000 1.077 162 L CA 2.140 57.090 54.840 0.184 0.000 0.747 162 L CB -0.998 41.157 42.059 0.160 0.000 0.896 162 L HN 0.204 nan 8.230 nan 0.000 0.432 163 A N -0.814 122.053 122.820 0.079 0.000 1.883 163 A HA -0.285 4.033 4.320 -0.004 0.000 0.217 163 A C 2.343 179.656 177.584 -0.451 0.000 1.186 163 A CA 1.920 53.964 52.037 0.013 0.000 0.624 163 A CB -0.800 18.369 19.000 0.281 0.000 0.822 163 A HN 0.626 nan 8.150 nan 0.000 0.444 164 E N -0.650 119.178 120.200 -0.620 0.000 2.051 164 E HA -0.215 4.132 4.350 -0.004 0.000 0.192 164 E C 1.957 178.256 176.600 -0.502 0.000 0.991 164 E CA 1.441 57.151 56.400 -1.151 0.000 0.799 164 E CB -0.208 29.317 29.700 -0.293 0.000 0.748 164 E HN 0.465 nan 8.360 nan 0.000 0.449 165 L N 1.457 122.592 121.223 -0.146 0.000 2.046 165 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 165 L C 2.094 178.914 176.870 -0.084 0.000 1.077 165 L CA 1.874 56.653 54.840 -0.103 0.000 0.747 165 L CB -0.192 41.679 42.059 -0.313 0.000 0.896 165 L HN -0.029 nan 8.230 nan 0.000 0.432 166 K N -0.796 119.451 120.400 -0.255 0.000 2.148 166 K HA -0.051 4.266 4.320 -0.004 0.000 0.204 166 K C 1.967 178.538 176.600 -0.049 0.000 1.050 166 K CA 0.994 57.135 56.287 -0.243 0.000 0.942 166 K CB -0.549 31.782 32.500 -0.282 0.000 0.724 166 K HN 0.554 nan 8.250 nan 0.000 0.446 167 G N 1.102 109.826 108.800 -0.126 0.000 2.422 167 G HA2 -0.158 3.799 3.960 -0.004 0.000 0.218 167 G HA3 -0.158 3.799 3.960 -0.004 0.000 0.218 167 G C 1.355 176.320 174.900 0.107 0.000 1.140 167 G CA 0.405 45.564 45.100 0.099 0.000 0.775 167 G HN 0.065 nan 8.290 nan 0.000 0.545 168 I N -0.693 119.815 120.570 -0.104 0.000 2.867 168 I HA 0.266 4.433 4.170 -0.004 0.000 0.265 168 I C 0.353 176.345 176.117 -0.208 0.000 1.162 168 I CA 0.284 61.438 61.300 -0.242 0.000 1.471 168 I CB -0.500 37.145 38.000 -0.592 0.000 1.123 168 I HN 0.017 nan 8.210 nan 0.000 0.440 169 F N 3.362 123.334 119.950 0.036 0.000 2.438 169 F HA 0.344 4.869 4.527 -0.004 0.000 0.315 169 F C -2.175 173.749 175.800 0.207 0.000 1.258 169 F CA -2.152 55.944 58.000 0.161 0.000 1.180 169 F CB 0.346 39.504 39.000 0.262 0.000 1.412 169 F HN -0.125 nan 8.300 nan 0.000 0.544 170 P HA 0.048 nan 4.420 nan 0.000 0.271 170 P C 0.492 177.913 177.300 0.201 0.000 1.220 170 P CA 0.581 63.796 63.100 0.192 0.000 0.768 170 P CB 1.378 33.128 31.700 0.082 0.000 0.848 171 S N 2.017 117.855 115.700 0.231 0.000 3.257 171 S HA -0.232 4.236 4.470 -0.004 0.000 0.300 171 S C 1.234 175.881 174.600 0.078 0.000 1.275 171 S CA 1.742 60.019 58.200 0.128 0.000 1.023 171 S CB -2.051 61.190 63.200 0.069 0.000 1.180 171 S HN 1.072 nan 8.310 nan 0.000 0.660 172 G N -1.012 107.870 108.800 0.136 0.000 2.195 172 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.224 172 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.224 172 G C -0.252 174.883 174.900 0.392 0.000 0.990 172 G CA 0.127 45.295 45.100 0.113 0.000 0.639 172 G HN 0.936 nan 8.290 nan 0.000 0.514 173 L N 1.159 122.568 121.223 0.311 0.000 2.317 173 L HA 0.827 5.165 4.340 -0.004 0.000 0.281 173 L C 0.229 177.193 176.870 0.155 0.000 1.024 173 L CA -1.515 53.492 54.840 0.278 0.000 0.810 173 L CB 0.883 42.969 42.059 0.046 0.000 1.240 173 L HN 0.194 nan 8.230 nan 0.000 0.427 174 F N 4.247 124.130 119.950 -0.110 0.000 2.578 174 F HA 0.187 4.711 4.527 -0.004 0.000 0.381 174 F C 0.590 176.199 175.800 -0.319 0.000 1.069 174 F CA 0.505 58.079 58.000 -0.711 0.000 1.231 174 F CB 0.434 39.118 39.000 -0.526 0.000 1.086 174 F HN 0.548 nan 8.300 nan 0.000 0.564 175 Q N 4.808 124.023 119.800 -0.974 0.000 2.084 175 Q HA 0.192 4.530 4.340 -0.004 0.000 0.230 175 Q C 1.602 177.099 176.000 -0.839 0.000 0.806 175 Q CA 0.466 55.855 55.803 -0.690 0.000 1.083 175 Q CB 0.892 29.447 28.738 -0.304 0.000 1.208 175 Q HN 0.989 nan 8.270 nan 0.000 0.462 176 G N 1.884 109.662 108.800 -1.704 0.000 2.432 176 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.219 176 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.219 176 G C 1.026 175.710 174.900 -0.359 0.000 1.135 176 G CA 1.110 45.674 45.100 -0.894 0.000 0.767 176 G HN 0.389 nan 8.290 nan 0.000 0.550 177 D N 0.641 120.826 120.400 -0.359 0.000 2.310 177 D HA -0.099 4.538 4.640 -0.004 0.000 0.212 177 D C 1.896 178.193 176.300 -0.006 0.000 0.965 177 D CA 1.440 55.439 54.000 -0.001 0.000 0.879 177 D CB -0.820 40.056 40.800 0.126 0.000 0.921 177 D HN 0.427 nan 8.370 nan 0.000 0.510 178 T N -3.272 111.232 114.554 -0.084 0.000 3.182 178 T HA 0.207 4.555 4.350 -0.004 0.000 0.277 178 T C 0.116 174.794 174.700 -0.037 0.000 1.013 178 T CA -0.932 61.142 62.100 -0.044 0.000 0.900 178 T CB -1.089 67.737 68.868 -0.069 0.000 1.098 178 T HN -0.015 nan 8.240 nan 0.000 0.543 179 F N 3.581 123.441 119.950 -0.149 0.000 2.578 179 F HA 0.393 4.918 4.527 -0.004 0.000 0.376 179 F C 0.419 176.170 175.800 -0.082 0.000 1.085 179 F CA -0.627 57.294 58.000 -0.132 0.000 1.260 179 F CB 0.557 39.461 39.000 -0.160 0.000 1.095 179 F HN -0.060 nan 8.300 nan 0.000 0.573 180 R N 7.743 127.890 120.500 -0.590 0.000 2.215 180 R HA 0.345 4.682 4.340 -0.004 0.000 0.336 180 R C -0.547 175.575 176.300 -0.296 0.000 0.996 180 R CA -0.629 55.282 56.100 -0.316 0.000 0.847 180 R CB 0.708 30.848 30.300 -0.266 0.000 1.127 180 R HN 0.701 nan 8.270 nan 0.000 0.465 181 I N 1.948 122.517 120.570 -0.003 0.000 2.588 181 I HA -0.053 4.114 4.170 -0.004 0.000 0.283 181 I C 1.572 177.696 176.117 0.011 0.000 1.119 181 I CA 0.282 61.641 61.300 0.098 0.000 1.419 181 I CB 1.044 39.177 38.000 0.221 0.000 1.394 181 I HN 0.534 nan 8.210 nan 0.000 0.562 182 T N 4.301 118.850 114.554 -0.009 0.000 2.674 182 T HA -0.070 4.278 4.350 -0.004 0.000 0.265 182 T C 0.786 175.480 174.700 -0.009 0.000 1.039 182 T CA 1.036 63.116 62.100 -0.032 0.000 1.150 182 T CB -0.011 68.830 68.868 -0.045 0.000 0.864 182 T HN 0.362 nan 8.240 nan 0.000 0.427 183 K N 1.768 122.173 120.400 0.009 0.000 2.276 183 K HA 0.516 4.834 4.320 -0.004 0.000 0.285 183 K C 1.152 177.760 176.600 0.013 0.000 1.062 183 K CA -0.162 56.139 56.287 0.024 0.000 0.918 183 K CB 1.208 33.741 32.500 0.055 0.000 1.055 183 K HN 0.171 nan 8.250 nan 0.000 0.477 184 A N 3.573 126.397 122.820 0.007 0.000 1.908 184 A HA -0.203 4.114 4.320 -0.004 0.000 0.218 184 A C 1.485 179.037 177.584 -0.055 0.000 1.181 184 A CA 1.643 53.676 52.037 -0.007 0.000 0.627 184 A CB -0.127 18.874 19.000 0.002 0.000 0.818 184 A HN 0.683 nan 8.150 nan 0.000 0.445 185 D N -0.241 120.097 120.400 -0.103 0.000 2.178 185 D HA -0.010 4.627 4.640 -0.004 0.000 0.202 185 D C 2.190 178.077 176.300 -0.688 0.000 0.974 185 D CA 1.366 55.180 54.000 -0.309 0.000 0.841 185 D CB -0.251 40.407 40.800 -0.235 0.000 0.953 185 D HN 0.446 nan 8.370 nan 0.000 0.478 186 A N 0.977 123.505 122.820 -0.487 0.000 1.897 186 A HA 0.078 4.396 4.320 -0.004 0.000 0.215 186 A C 2.316 180.026 177.584 0.210 0.000 1.181 186 A CA 1.667 53.498 52.037 -0.344 0.000 0.620 186 A CB -0.542 18.446 19.000 -0.020 0.000 0.821 186 A HN 0.203 nan 8.150 nan 0.000 0.443 187 A N 0.041 122.952 122.820 0.151 0.000 1.908 187 A HA -0.233 4.084 4.320 -0.004 0.000 0.218 187 A C 2.010 179.690 177.584 0.160 0.000 1.181 187 A CA 1.983 54.145 52.037 0.208 0.000 0.627 187 A CB -0.620 18.443 19.000 0.105 0.000 0.818 187 A HN 0.690 nan 8.150 nan 0.000 0.445 188 E N -1.193 119.030 120.200 0.038 0.000 2.038 188 E HA -0.243 4.104 4.350 -0.004 0.000 0.195 188 E C 1.795 178.398 176.600 0.006 0.000 1.000 188 E CA 1.632 58.035 56.400 0.005 0.000 0.803 188 E CB -0.341 29.337 29.700 -0.036 0.000 0.750 188 E HN 0.605 nan 8.360 nan 0.000 0.448 189 F N 0.797 120.664 119.950 -0.138 0.000 2.095 189 F HA -0.222 4.302 4.527 -0.004 0.000 0.298 189 F C 2.116 177.864 175.800 -0.086 0.000 1.104 189 F CA 1.961 59.904 58.000 -0.096 0.000 1.232 189 F CB -0.489 38.477 39.000 -0.056 0.000 0.987 189 F HN 0.252 nan 8.300 nan 0.000 0.475 190 W N 2.163 123.348 121.300 -0.192 0.000 2.358 190 W HA -0.210 4.447 4.660 -0.005 0.000 0.303 190 W C 2.580 178.940 176.519 -0.265 0.000 1.208 190 W CA 2.057 59.230 57.345 -0.286 0.000 1.274 190 W CB -0.664 28.775 29.460 -0.034 0.000 1.138 190 W HN 0.124 nan 8.180 nan 0.000 0.515 191 R N 0.988 121.523 120.500 0.059 0.000 2.081 191 R HA -0.179 4.159 4.340 -0.004 0.000 0.235 191 R C 2.375 178.547 176.300 -0.214 0.000 1.131 191 R CA 1.929 58.027 56.100 -0.004 0.000 0.960 191 R CB -0.356 29.973 30.300 0.047 0.000 0.856 191 R HN 0.056 nan 8.270 nan 0.000 0.436 192 K N -0.291 119.920 120.400 -0.316 0.000 2.025 192 K HA -0.083 4.234 4.320 -0.004 0.000 0.207 192 K C 2.096 178.366 176.600 -0.549 0.000 1.049 192 K CA 1.456 57.532 56.287 -0.352 0.000 0.933 192 K CB -0.106 32.206 32.500 -0.315 0.000 0.714 192 K HN 0.237 nan 8.250 nan 0.000 0.438 193 A N 0.262 122.486 122.820 -0.992 0.000 1.898 193 A HA -0.035 4.282 4.320 -0.004 0.000 0.214 193 A C 1.221 178.052 177.584 -1.254 0.000 1.183 193 A CA 1.150 52.353 52.037 -1.389 0.000 0.622 193 A CB -0.092 17.448 19.000 -2.433 0.000 0.824 193 A HN 0.260 nan 8.150 nan 0.000 0.444 194 F N -1.584 117.972 119.950 -0.657 0.000 2.781 194 F HA 0.441 4.966 4.527 -0.004 0.000 0.322 194 F C 1.618 177.248 175.800 -0.284 0.000 1.108 194 F CA -0.266 57.403 58.000 -0.550 0.000 1.179 194 F CB -0.242 38.175 39.000 -0.971 0.000 1.072 194 F HN 0.421 nan 8.300 nan 0.000 0.545 195 G N 1.502 110.240 108.800 -0.102 0.000 2.629 195 G HA2 -0.363 3.595 3.960 -0.004 0.000 0.313 195 G HA3 -0.363 3.595 3.960 -0.004 0.000 0.313 195 G C 0.875 175.877 174.900 0.170 0.000 1.217 195 G CA 0.724 45.837 45.100 0.022 0.000 0.994 195 G HN 0.395 nan 8.290 nan 0.000 0.549 196 E N 1.137 121.450 120.200 0.188 0.000 2.501 196 E HA 0.183 4.530 4.350 -0.004 0.000 0.200 196 E C 0.593 177.384 176.600 0.319 0.000 1.016 196 E CA -0.237 56.311 56.400 0.248 0.000 0.921 196 E CB 0.273 30.072 29.700 0.166 0.000 1.034 196 E HN 0.403 nan 8.360 nan 0.000 0.468 197 K N 0.459 121.070 120.400 0.351 0.000 2.469 197 K HA 0.040 4.358 4.320 -0.004 0.000 0.274 197 K C 0.827 177.737 176.600 0.516 0.000 0.983 197 K CA 0.372 56.876 56.287 0.362 0.000 0.974 197 K CB 0.811 33.459 32.500 0.246 0.000 0.913 197 K HN -0.084 nan 8.250 nan 0.000 0.493 198 T N 1.579 116.371 114.554 0.397 0.000 3.040 198 T HA 0.146 4.494 4.350 -0.004 0.000 0.252 198 T C 0.320 175.231 174.700 0.352 0.000 1.064 198 T CA 0.300 62.579 62.100 0.298 0.000 1.110 198 T CB 0.112 69.154 68.868 0.290 0.000 0.921 198 T HN 0.464 nan 8.240 nan 0.000 0.480 199 I N 1.403 122.200 120.570 0.378 0.000 2.894 199 I HA 0.581 4.749 4.170 -0.004 0.000 0.302 199 I C -1.895 174.376 176.117 0.257 0.000 1.188 199 I CA -1.155 60.361 61.300 0.360 0.000 1.014 199 I CB 2.202 40.404 38.000 0.337 0.000 1.242 199 I HN -0.055 nan 8.210 nan 0.000 0.430 200 V N 3.257 123.306 119.914 0.225 0.000 3.012 200 V HA 0.730 4.848 4.120 -0.004 0.000 0.307 200 V C -2.925 173.248 176.094 0.133 0.000 1.166 200 V CA -2.129 60.200 62.300 0.048 0.000 0.974 200 V CB 1.596 33.127 31.823 -0.486 0.000 1.040 200 V HN 0.531 nan 8.190 nan 0.000 0.428 201 P HA 0.035 nan 4.420 nan 0.000 0.269 201 P C 0.567 177.818 177.300 -0.081 0.000 1.215 201 P CA 0.019 62.952 63.100 -0.279 0.000 0.780 201 P CB 0.419 31.979 31.700 -0.233 0.000 0.898 202 W N 4.840 126.019 121.300 -0.202 0.000 2.318 202 W HA -0.232 4.427 4.660 -0.002 0.000 0.313 202 W C 1.544 178.094 176.519 0.051 0.000 1.221 202 W CA 1.678 59.004 57.345 -0.032 0.000 1.266 202 W CB -0.380 29.044 29.460 -0.060 0.000 1.150 202 W HN 0.370 nan 8.180 nan 0.000 0.496 203 K N 0.521 120.784 120.400 -0.228 0.000 2.063 203 K HA -0.247 4.071 4.320 -0.004 0.000 0.208 203 K C 2.460 178.891 176.600 -0.282 0.000 1.048 203 K CA 2.101 58.208 56.287 -0.301 0.000 0.928 203 K CB -0.603 31.846 32.500 -0.085 0.000 0.713 203 K HN 0.113 nan 8.250 nan 0.000 0.442 204 S N -0.108 115.498 115.700 -0.157 0.000 2.383 204 S HA -0.159 4.308 4.470 -0.004 0.000 0.227 204 S C 1.809 176.389 174.600 -0.033 0.000 1.026 204 S CA 0.921 59.078 58.200 -0.071 0.000 0.981 204 S CB -0.475 62.711 63.200 -0.023 0.000 0.818 204 S HN 0.439 nan 8.310 nan 0.000 0.472 205 F N 2.835 122.642 119.950 -0.238 0.000 2.069 205 F HA -0.016 4.508 4.527 -0.005 0.000 0.298 205 F C 2.556 178.223 175.800 -0.221 0.000 1.113 205 F CA 2.091 60.003 58.000 -0.146 0.000 1.214 205 F CB -0.578 38.295 39.000 -0.211 0.000 0.978 205 F HN 0.152 nan 8.300 nan 0.000 0.474 206 R N 0.183 120.307 120.500 -0.628 0.000 2.091 206 R HA -0.210 4.127 4.340 -0.004 0.000 0.238 206 R C 2.228 178.328 176.300 -0.335 0.000 1.136 206 R CA 2.123 57.822 56.100 -0.669 0.000 0.959 206 R CB -0.422 29.341 30.300 -0.896 0.000 0.856 206 R HN 0.458 nan 8.270 nan 0.000 0.437 207 Q N -0.322 119.325 119.800 -0.254 0.000 2.050 207 Q HA -0.127 4.210 4.340 -0.004 0.000 0.202 207 Q C 2.188 178.148 176.000 -0.066 0.000 0.980 207 Q CA 1.798 57.533 55.803 -0.114 0.000 0.840 207 Q CB -0.172 28.512 28.738 -0.090 0.000 0.898 207 Q HN 0.435 nan 8.270 nan 0.000 0.424 208 A N 0.827 123.591 122.820 -0.095 0.000 1.902 208 A HA -0.182 4.136 4.320 -0.004 0.000 0.217 208 A C 2.063 179.673 177.584 0.042 0.000 1.181 208 A CA 1.261 53.247 52.037 -0.086 0.000 0.623 208 A CB -0.652 18.206 19.000 -0.238 0.000 0.818 208 A HN 0.346 nan 8.150 nan 0.000 0.443 209 L N -0.872 120.289 121.223 -0.102 0.000 2.083 209 L HA -0.148 4.189 4.340 -0.004 0.000 0.209 209 L C 2.314 179.142 176.870 -0.070 0.000 1.083 209 L CA 2.733 57.462 54.840 -0.187 0.000 0.752 209 L CB -0.819 40.960 42.059 -0.467 0.000 0.899 209 L HN 0.627 nan 8.230 nan 0.000 0.433 210 H N -0.062 118.934 119.070 -0.124 0.000 2.426 210 H HA -0.177 4.377 4.556 -0.004 0.000 0.298 210 H C 2.012 177.310 175.328 -0.050 0.000 1.107 210 H CA 2.146 58.153 56.048 -0.069 0.000 1.298 210 H CB 0.018 29.741 29.762 -0.066 0.000 1.377 210 H HN 0.535 nan 8.280 nan 0.000 0.519 211 E N -0.814 119.326 120.200 -0.101 0.000 2.204 211 E HA -0.103 4.245 4.350 -0.004 0.000 0.195 211 E C 1.714 178.224 176.600 -0.150 0.000 0.990 211 E CA 1.204 57.524 56.400 -0.134 0.000 0.821 211 E CB 0.262 29.934 29.700 -0.046 0.000 0.750 211 E HN 0.369 nan 8.360 nan 0.000 0.477 212 V N -0.490 119.338 119.914 -0.145 0.000 3.307 212 V HA 0.024 4.142 4.120 -0.004 0.000 0.244 212 V C 0.162 175.966 176.094 -0.483 0.000 1.196 212 V CA 0.397 62.552 62.300 -0.243 0.000 1.132 212 V CB 0.446 32.200 31.823 -0.116 0.000 0.875 212 V HN 0.178 nan 8.190 nan 0.000 0.468 213 H N 0.445 119.398 119.070 -0.195 0.000 2.854 213 H HA 0.355 4.909 4.556 -0.004 0.000 0.275 213 H C -2.743 172.510 175.328 -0.125 0.000 1.198 213 H CA -2.295 53.635 56.048 -0.197 0.000 1.489 213 H CB 1.353 30.944 29.762 -0.285 0.000 1.519 213 H HN 0.207 nan 8.280 nan 0.000 0.503 214 P HA 0.008 nan 4.420 nan 0.000 0.264 214 P C 0.186 177.625 177.300 0.231 0.000 1.183 214 P CA 0.445 63.533 63.100 -0.019 0.000 0.763 214 P CB 0.838 32.508 31.700 -0.051 0.000 0.807 215 I N 2.121 122.966 120.570 0.459 0.000 2.336 215 I HA 0.112 4.280 4.170 -0.004 0.000 0.292 215 I C 1.272 177.503 176.117 0.189 0.000 0.991 215 I CA 0.102 61.556 61.300 0.256 0.000 1.227 215 I CB 1.359 39.471 38.000 0.187 0.000 1.366 215 I HN 0.279 nan 8.210 nan 0.000 0.466 216 S N 2.776 118.571 115.700 0.159 0.000 2.470 216 S HA 0.030 4.498 4.470 -0.004 0.000 0.225 216 S C 0.481 175.130 174.600 0.081 0.000 1.006 216 S CA 0.429 58.699 58.200 0.117 0.000 0.934 216 S CB -0.003 63.258 63.200 0.102 0.000 0.778 216 S HN 0.855 nan 8.310 nan 0.000 0.517 217 S N -1.742 114.009 115.700 0.085 0.000 2.611 217 S HA 0.590 5.057 4.470 -0.004 0.000 0.268 217 S C 0.871 175.520 174.600 0.081 0.000 1.156 217 S CA -0.290 57.950 58.200 0.067 0.000 0.817 217 S CB 0.856 64.096 63.200 0.067 0.000 1.122 217 S HN 0.078 nan 8.310 nan 0.000 0.466 218 G N 0.429 109.269 108.800 0.067 0.000 2.418 218 G HA2 -0.032 3.925 3.960 -0.004 0.000 0.217 218 G HA3 -0.032 3.925 3.960 -0.004 0.000 0.217 218 G C 1.083 176.048 174.900 0.107 0.000 1.158 218 G CA 0.837 45.988 45.100 0.085 0.000 0.771 218 G HN 0.651 nan 8.290 nan 0.000 0.545 219 L N -0.061 121.217 121.223 0.091 0.000 2.156 219 L HA 0.038 4.376 4.340 -0.004 0.000 0.208 219 L C 2.721 179.675 176.870 0.140 0.000 1.095 219 L CA 0.996 55.892 54.840 0.093 0.000 0.770 219 L CB -0.233 41.866 42.059 0.067 0.000 0.914 219 L HN 0.365 nan 8.230 nan 0.000 0.439 220 E N 0.581 120.880 120.200 0.164 0.000 2.051 220 E HA -0.250 4.097 4.350 -0.004 0.000 0.192 220 E C 2.225 179.026 176.600 0.335 0.000 0.991 220 E CA 1.223 57.782 56.400 0.266 0.000 0.799 220 E CB 0.029 29.879 29.700 0.249 0.000 0.748 220 E HN 0.446 nan 8.360 nan 0.000 0.449 221 A N 1.026 124.002 122.820 0.261 0.000 1.908 221 A HA -0.204 4.113 4.320 -0.004 0.000 0.218 221 A C 2.161 179.903 177.584 0.263 0.000 1.181 221 A CA 1.710 53.948 52.037 0.335 0.000 0.627 221 A CB -0.415 18.792 19.000 0.346 0.000 0.818 221 A HN 0.293 nan 8.150 nan 0.000 0.445 222 M N -0.583 119.110 119.600 0.155 0.000 2.175 222 M HA -0.050 4.427 4.480 -0.004 0.000 0.264 222 M C 2.464 178.789 176.300 0.042 0.000 1.063 222 M CA 1.464 56.775 55.300 0.019 0.000 1.119 222 M CB -1.517 31.100 32.600 0.028 0.000 1.377 222 M HN 0.487 nan 8.290 nan 0.000 0.415 223 A N -0.008 122.930 122.820 0.197 0.000 1.969 223 A HA -0.115 4.203 4.320 -0.004 0.000 0.218 223 A C 2.197 180.037 177.584 0.426 0.000 1.169 223 A CA 1.093 53.324 52.037 0.324 0.000 0.635 223 A CB -0.734 18.493 19.000 0.379 0.000 0.810 223 A HN 0.404 nan 8.150 nan 0.000 0.445 224 L N 0.056 121.435 121.223 0.260 0.000 2.027 224 L HA -0.076 4.262 4.340 -0.004 0.000 0.206 224 L C 2.251 178.956 176.870 -0.274 0.000 1.074 224 L CA 2.609 57.272 54.840 -0.294 0.000 0.745 224 L CB -0.666 41.176 42.059 -0.362 0.000 0.898 224 L HN 0.435 nan 8.230 nan 0.000 0.433 225 K N -1.138 118.993 120.400 -0.447 0.000 2.044 225 K HA -0.219 4.099 4.320 -0.004 0.000 0.210 225 K C 2.340 178.723 176.600 -0.362 0.000 1.049 225 K CA 1.710 57.458 56.287 -0.897 0.000 0.927 225 K CB -0.370 31.217 32.500 -1.520 0.000 0.713 225 K HN 0.385 nan 8.250 nan 0.000 0.443 226 S N -0.490 115.124 115.700 -0.142 0.000 2.383 226 S HA -0.138 4.329 4.470 -0.004 0.000 0.229 226 S C 1.669 176.402 174.600 0.222 0.000 1.030 226 S CA 1.999 60.245 58.200 0.078 0.000 1.002 226 S CB -0.330 62.967 63.200 0.162 0.000 0.829 226 S HN 0.512 nan 8.310 nan 0.000 0.467 227 T N 1.335 116.001 114.554 0.187 0.000 2.809 227 T HA 0.142 4.489 4.350 -0.004 0.000 0.260 227 T C 1.764 176.558 174.700 0.157 0.000 1.039 227 T CA 1.147 63.411 62.100 0.274 0.000 1.141 227 T CB -0.244 68.886 68.868 0.437 0.000 0.869 227 T HN 0.452 nan 8.240 nan 0.000 0.437 228 I N 0.831 121.373 120.570 -0.046 0.000 2.716 228 I HA 0.011 4.179 4.170 -0.004 0.000 0.259 228 I C 0.493 176.598 176.117 -0.020 0.000 1.172 228 I CA 0.741 61.988 61.300 -0.088 0.000 1.478 228 I CB 0.240 37.968 38.000 -0.453 0.000 1.104 228 I HN 0.002 nan 8.210 nan 0.000 0.439 229 D N 1.389 121.781 120.400 -0.015 0.000 2.600 229 D HA 0.005 4.643 4.640 -0.004 0.000 0.226 229 D C 1.175 177.579 176.300 0.173 0.000 1.119 229 D CA 0.036 54.066 54.000 0.049 0.000 1.051 229 D CB 0.381 41.161 40.800 -0.032 0.000 1.106 229 D HN 0.112 nan 8.370 nan 0.000 0.491 230 L N 1.811 123.136 121.223 0.169 0.000 2.141 230 L HA -0.091 4.247 4.340 -0.004 0.000 0.209 230 L C 2.520 179.609 176.870 0.365 0.000 1.094 230 L CA 1.463 56.452 54.840 0.248 0.000 0.763 230 L CB -1.336 40.731 42.059 0.013 0.000 0.908 230 L HN 0.455 nan 8.230 nan 0.000 0.437 231 T N -6.124 108.575 114.554 0.241 0.000 3.129 231 T HA -0.022 4.326 4.350 -0.004 0.000 0.251 231 T C 1.046 175.784 174.700 0.063 0.000 1.117 231 T CA 0.259 62.456 62.100 0.161 0.000 1.034 231 T CB -0.896 68.054 68.868 0.135 0.000 0.968 231 T HN 0.247 nan 8.240 nan 0.000 0.526 232 C N 3.455 122.806 119.300 0.086 0.000 4.056 232 C HA -0.107 4.351 4.460 -0.004 0.000 0.302 232 C C 1.115 176.094 174.990 -0.019 0.000 1.356 232 C CA 0.621 59.640 59.018 0.002 0.000 2.074 232 C CB -2.871 24.819 27.740 -0.083 0.000 1.328 232 C HN 0.955 nan 8.230 nan 0.000 0.684 233 N N -1.140 117.583 118.700 0.037 0.000 2.160 233 N HA 0.120 4.858 4.740 -0.004 0.000 0.226 233 N C 0.073 175.675 175.510 0.153 0.000 1.256 233 N CA 0.609 53.702 53.050 0.072 0.000 0.890 233 N CB 0.137 38.668 38.487 0.073 0.000 1.116 233 N HN 0.557 nan 8.380 nan 0.000 0.517 234 D N -0.674 119.769 120.400 0.072 0.000 3.041 234 D HA -0.208 4.429 4.640 -0.004 0.000 0.220 234 D C -1.115 175.160 176.300 -0.041 0.000 1.157 234 D CA 0.933 54.938 54.000 0.009 0.000 0.876 234 D CB -1.708 39.066 40.800 -0.044 0.000 1.107 234 D HN 0.469 nan 8.370 nan 0.000 0.422 235 Y N -0.747 119.618 120.300 0.109 0.000 2.536 235 Y HA 0.552 5.100 4.550 -0.004 0.000 0.347 235 Y C 0.466 176.442 175.900 0.126 0.000 1.000 235 Y CA -1.164 57.013 58.100 0.129 0.000 1.051 235 Y CB 1.448 39.969 38.460 0.101 0.000 1.259 235 Y HN -0.207 nan 8.280 nan 0.000 0.468 236 I N 2.261 122.985 120.570 0.257 0.000 2.389 236 I HA 0.262 4.430 4.170 -0.004 0.000 0.288 236 I C 0.017 176.286 176.117 0.253 0.000 0.999 236 I CA -0.756 60.622 61.300 0.130 0.000 1.129 236 I CB 1.073 38.941 38.000 -0.220 0.000 1.288 236 I HN 0.632 nan 8.210 nan 0.000 0.444 237 S N 4.900 120.735 115.700 0.224 0.000 2.652 237 S HA 0.322 4.790 4.470 -0.004 0.000 0.270 237 S C 1.112 175.653 174.600 -0.098 0.000 1.243 237 S CA -0.558 57.749 58.200 0.179 0.000 0.999 237 S CB 2.098 65.431 63.200 0.221 0.000 0.973 237 S HN 0.432 nan 8.310 nan 0.000 0.544 238 V N 1.477 121.125 119.914 -0.444 0.000 2.594 238 V HA -0.069 4.048 4.120 -0.004 0.000 0.253 238 V C 1.662 177.401 176.094 -0.591 0.000 1.069 238 V CA 2.194 63.885 62.300 -1.015 0.000 1.082 238 V CB -1.101 30.110 31.823 -1.020 0.000 0.680 238 V HN 0.881 nan 8.190 nan 0.000 0.469 239 F N 1.201 120.731 119.950 -0.701 0.000 2.128 239 F HA -0.078 4.446 4.527 -0.005 0.000 0.295 239 F C 2.276 177.987 175.800 -0.147 0.000 1.100 239 F CA 2.209 59.886 58.000 -0.537 0.000 1.260 239 F CB -0.178 38.543 39.000 -0.466 0.000 1.009 239 F HN 0.226 nan 8.300 nan 0.000 0.476 240 E N -0.389 119.858 120.200 0.080 0.000 2.110 240 E HA -0.226 4.122 4.350 -0.004 0.000 0.193 240 E C 2.040 178.661 176.600 0.034 0.000 0.988 240 E CA 1.410 57.835 56.400 0.042 0.000 0.804 240 E CB -0.455 29.321 29.700 0.126 0.000 0.745 240 E HN 0.506 nan 8.360 nan 0.000 0.458 241 F N 2.167 122.068 119.950 -0.082 0.000 2.134 241 F HA -0.228 4.296 4.527 -0.005 0.000 0.299 241 F C 1.939 177.812 175.800 0.121 0.000 1.097 241 F CA 1.935 59.986 58.000 0.085 0.000 1.264 241 F CB -0.171 38.905 39.000 0.128 0.000 1.001 241 F HN -0.061 nan 8.300 nan 0.000 0.479 242 D N 0.263 120.649 120.400 -0.024 0.000 2.097 242 D HA -0.200 4.438 4.640 -0.004 0.000 0.195 242 D C 2.190 178.385 176.300 -0.176 0.000 0.989 242 D CA 1.719 55.670 54.000 -0.081 0.000 0.827 242 D CB -0.194 40.636 40.800 0.050 0.000 0.966 242 D HN 0.215 nan 8.370 nan 0.000 0.456 243 I N 0.236 120.653 120.570 -0.255 0.000 2.179 243 I HA -0.192 3.976 4.170 -0.004 0.000 0.242 243 I C 2.313 178.340 176.117 -0.151 0.000 1.088 243 I CA 0.923 62.060 61.300 -0.272 0.000 1.357 243 I CB -1.426 36.367 38.000 -0.345 0.000 1.051 243 I HN 0.110 nan 8.210 nan 0.000 0.409 244 F N 2.214 122.063 119.950 -0.169 0.000 2.134 244 F HA -0.283 4.241 4.527 -0.005 0.000 0.299 244 F C 2.765 178.582 175.800 0.028 0.000 1.097 244 F CA 2.308 60.301 58.000 -0.012 0.000 1.264 244 F CB -0.424 38.577 39.000 0.001 0.000 1.001 244 F HN 0.203 nan 8.300 nan 0.000 0.479 245 T N -1.917 112.619 114.554 -0.029 0.000 2.962 245 T HA -0.094 4.254 4.350 -0.004 0.000 0.270 245 T C 2.015 176.676 174.700 -0.064 0.000 1.088 245 T CA 1.046 63.118 62.100 -0.047 0.000 1.127 245 T CB -0.444 68.360 68.868 -0.107 0.000 0.883 245 T HN 0.321 nan 8.240 nan 0.000 0.493 246 R N 0.474 120.896 120.500 -0.130 0.000 2.062 246 R HA 0.283 4.621 4.340 -0.004 0.000 0.226 246 R C 2.533 178.719 176.300 -0.190 0.000 1.125 246 R CA 0.933 56.956 56.100 -0.128 0.000 0.966 246 R CB -0.516 29.692 30.300 -0.153 0.000 0.861 246 R HN 0.335 nan 8.270 nan 0.000 0.433 247 L N -0.448 120.555 121.223 -0.368 0.000 2.083 247 L HA -0.121 4.216 4.340 -0.004 0.000 0.209 247 L C 0.968 177.517 176.870 -0.535 0.000 1.083 247 L CA 1.235 55.712 54.840 -0.605 0.000 0.752 247 L CB -0.052 41.324 42.059 -1.138 0.000 0.899 247 L HN 0.127 nan 8.230 nan 0.000 0.433 248 F N -0.374 119.444 119.950 -0.220 0.000 2.772 248 F HA 0.163 4.687 4.527 -0.004 0.000 0.302 248 F C 1.065 176.809 175.800 -0.093 0.000 1.136 248 F CA -0.942 56.941 58.000 -0.195 0.000 1.322 248 F CB -0.376 38.338 39.000 -0.477 0.000 0.967 248 F HN 0.114 nan 8.300 nan 0.000 0.513 249 Q N 2.109 121.948 119.800 0.064 0.000 2.474 249 Q HA 0.214 4.552 4.340 -0.004 0.000 0.256 249 Q C -2.561 173.535 176.000 0.160 0.000 1.048 249 Q CA -1.657 54.216 55.803 0.117 0.000 0.922 249 Q CB -0.027 28.763 28.738 0.086 0.000 1.288 249 Q HN 0.052 nan 8.270 nan 0.000 0.484 250 P HA -0.077 nan 4.420 nan 0.000 0.281 250 P C -0.073 177.354 177.300 0.213 0.000 1.249 250 P CA -0.595 62.613 63.100 0.181 0.000 0.810 250 P CB 0.617 32.408 31.700 0.152 0.000 1.008 251 W N 3.281 124.637 121.300 0.095 0.000 2.321 251 W HA -0.236 4.422 4.660 -0.004 0.000 0.306 251 W C 1.605 178.234 176.519 0.184 0.000 1.217 251 W CA 2.734 60.158 57.345 0.131 0.000 1.257 251 W CB -0.896 28.669 29.460 0.174 0.000 1.145 251 W HN 0.458 nan 8.180 nan 0.000 0.509 252 S N 0.386 116.220 115.700 0.222 0.000 2.419 252 S HA -0.200 4.267 4.470 -0.004 0.000 0.235 252 S C 1.410 176.049 174.600 0.065 0.000 1.019 252 S CA 1.552 59.846 58.200 0.156 0.000 0.982 252 S CB -0.904 62.395 63.200 0.164 0.000 0.789 252 S HN 0.279 nan 8.310 nan 0.000 0.490 253 S N -0.026 115.669 115.700 -0.009 0.000 2.809 253 S HA 0.425 4.893 4.470 -0.004 0.000 0.248 253 S C 0.771 175.297 174.600 -0.124 0.000 1.071 253 S CA -0.391 57.790 58.200 -0.032 0.000 1.059 253 S CB 0.138 63.351 63.200 0.021 0.000 0.923 253 S HN 0.243 nan 8.310 nan 0.000 0.516 254 L N 1.852 122.828 121.223 -0.413 0.000 1.991 254 L HA -0.129 4.208 4.340 -0.004 0.000 0.221 254 L C 1.992 178.764 176.870 -0.164 0.000 1.079 254 L CA 2.146 56.740 54.840 -0.410 0.000 0.778 254 L CB -0.582 40.888 42.059 -0.982 0.000 0.893 254 L HN 0.553 nan 8.230 nan 0.000 0.437 255 L N -1.499 119.598 121.223 -0.210 0.000 2.217 255 L HA -0.105 4.233 4.340 -0.004 0.000 0.211 255 L C 2.687 179.674 176.870 0.196 0.000 1.107 255 L CA 0.755 55.666 54.840 0.118 0.000 0.783 255 L CB -0.499 41.628 42.059 0.115 0.000 0.919 255 L HN 0.278 nan 8.230 nan 0.000 0.442 256 R N 0.158 120.713 120.500 0.091 0.000 2.075 256 R HA -0.110 4.228 4.340 -0.004 0.000 0.232 256 R C 2.090 178.491 176.300 0.168 0.000 1.126 256 R CA 1.302 57.465 56.100 0.105 0.000 0.963 256 R CB -0.347 29.995 30.300 0.071 0.000 0.858 256 R HN 0.439 nan 8.270 nan 0.000 0.435 257 N N 0.394 119.224 118.700 0.216 0.000 2.043 257 N HA -0.224 4.514 4.740 -0.004 0.000 0.193 257 N C 1.383 177.018 175.510 0.208 0.000 1.037 257 N CA 1.281 54.527 53.050 0.326 0.000 0.851 257 N CB -0.660 38.037 38.487 0.349 0.000 1.027 257 N HN 0.349 nan 8.380 nan 0.000 0.422 258 W N 2.217 123.463 121.300 -0.090 0.000 2.358 258 W HA -0.092 4.565 4.660 -0.005 0.000 0.303 258 W C 2.003 178.411 176.519 -0.185 0.000 1.208 258 W CA 1.262 58.351 57.345 -0.427 0.000 1.274 258 W CB -0.796 28.252 29.460 -0.686 0.000 1.138 258 W HN 0.074 nan 8.180 nan 0.000 0.515 259 N N -0.443 118.109 118.700 -0.248 0.000 2.069 259 N HA -0.201 4.536 4.740 -0.004 0.000 0.191 259 N C 1.930 177.302 175.510 -0.230 0.000 1.031 259 N CA 2.538 55.346 53.050 -0.403 0.000 0.852 259 N CB -0.471 37.915 38.487 -0.169 0.000 1.018 259 N HN 0.052 nan 8.380 nan 0.000 0.423 260 S N -0.520 115.151 115.700 -0.049 0.000 2.406 260 S HA 0.095 4.562 4.470 -0.004 0.000 0.228 260 S C 1.641 176.284 174.600 0.073 0.000 1.020 260 S CA 0.582 58.814 58.200 0.053 0.000 0.965 260 S CB 0.040 63.374 63.200 0.225 0.000 0.798 260 S HN 0.270 nan 8.310 nan 0.000 0.488 261 L N -0.315 120.889 121.223 -0.031 0.000 2.513 261 L HA 0.299 4.636 4.340 -0.004 0.000 0.222 261 L C 1.904 178.780 176.870 0.010 0.000 1.096 261 L CA 0.576 55.380 54.840 -0.061 0.000 0.857 261 L CB -0.083 41.811 42.059 -0.276 0.000 1.026 261 L HN 0.314 nan 8.230 nan 0.000 0.469 262 A N -1.268 121.448 122.820 -0.173 0.000 1.865 262 A HA 0.134 4.452 4.320 -0.004 0.000 0.204 262 A C 1.857 179.286 177.584 -0.259 0.000 1.791 262 A CA 0.201 52.005 52.037 -0.388 0.000 1.067 262 A CB -0.260 18.309 19.000 -0.718 0.000 1.069 262 A HN -0.092 nan 8.150 nan 0.000 0.556 263 V N 1.552 121.144 119.914 -0.538 0.000 2.332 263 V HA -0.178 3.940 4.120 -0.004 0.000 0.248 263 V C 2.400 178.390 176.094 -0.173 0.000 1.055 263 V CA 2.544 64.580 62.300 -0.441 0.000 1.038 263 V CB -0.850 30.532 31.823 -0.736 0.000 0.651 263 V HN 0.799 nan 8.190 nan 0.000 0.450 264 T N -4.058 110.417 114.554 -0.131 0.000 3.132 264 T HA 0.151 4.499 4.350 -0.004 0.000 0.274 264 T C 0.411 175.104 174.700 -0.013 0.000 1.011 264 T CA -0.260 61.802 62.100 -0.064 0.000 0.899 264 T CB -0.230 68.591 68.868 -0.079 0.000 1.089 264 T HN 0.424 nan 8.240 nan 0.000 0.543 265 H N 2.624 121.671 119.070 -0.037 0.000 2.594 265 H HA 0.333 4.886 4.556 -0.005 0.000 0.304 265 H C -2.060 173.253 175.328 -0.025 0.000 1.068 265 H CA -2.177 53.876 56.048 0.007 0.000 1.308 265 H CB 2.230 32.047 29.762 0.091 0.000 1.409 265 H HN -0.037 nan 8.280 nan 0.000 0.460 266 P HA -0.069 nan 4.420 nan 0.000 0.219 266 P C 1.376 178.667 177.300 -0.015 0.000 1.146 266 P CA 1.196 64.313 63.100 0.029 0.000 0.808 266 P CB 0.139 31.815 31.700 -0.041 0.000 0.779 267 G N -2.153 106.711 108.800 0.106 0.000 2.572 267 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.216 267 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.216 267 G C 0.112 174.454 174.900 -0.929 0.000 1.133 267 G CA -0.044 44.798 45.100 -0.429 0.000 0.791 267 G HN 0.257 nan 8.290 nan 0.000 0.538 268 Y N 1.531 121.280 120.300 -0.919 0.000 2.335 268 Y HA 0.527 5.075 4.550 -0.005 0.000 0.331 268 Y C -0.161 175.516 175.900 -0.372 0.000 1.094 268 Y CA -1.157 56.387 58.100 -0.928 0.000 1.253 268 Y CB 0.697 38.928 38.460 -0.381 0.000 1.203 268 Y HN -0.136 nan 8.280 nan 0.000 0.508 269 M N 7.289 126.308 119.600 -0.968 0.000 2.006 269 M HA 0.377 4.855 4.480 -0.004 0.000 0.314 269 M C -0.232 175.606 176.300 -0.770 0.000 0.926 269 M CA -0.698 54.204 55.300 -0.663 0.000 0.906 269 M CB 0.588 32.992 32.600 -0.327 0.000 1.422 269 M HN 0.833 nan 8.290 nan 0.000 0.397 270 A N 2.290 124.655 122.820 -0.757 0.000 2.511 270 A HA 0.408 4.725 4.320 -0.004 0.000 0.242 270 A C 0.125 177.731 177.584 0.037 0.000 1.069 270 A CA 0.126 51.993 52.037 -0.283 0.000 0.763 270 A CB -0.400 18.686 19.000 0.145 0.000 1.001 270 A HN 0.779 nan 8.150 nan 0.000 0.498 271 F N -0.778 119.186 119.950 0.023 0.000 3.004 271 F HA -0.171 4.354 4.527 -0.004 0.000 0.264 271 F C 0.067 175.878 175.800 0.018 0.000 0.979 271 F CA 0.642 58.681 58.000 0.065 0.000 0.896 271 F CB -1.528 37.508 39.000 0.059 0.000 0.813 271 F HN 0.475 nan 8.300 nan 0.000 0.804 272 L N 0.009 121.289 121.223 0.096 0.000 2.334 272 L HA 0.710 5.048 4.340 -0.004 0.000 0.273 272 L C 0.619 177.540 176.870 0.085 0.000 1.013 272 L CA -0.156 54.724 54.840 0.066 0.000 0.816 272 L CB 1.793 43.848 42.059 -0.006 0.000 1.278 272 L HN 0.209 nan 8.230 nan 0.000 0.431 273 T N -0.744 113.865 114.554 0.092 0.000 2.936 273 T HA 0.215 4.563 4.350 -0.004 0.000 0.282 273 T C 1.028 175.809 174.700 0.135 0.000 1.003 273 T CA -0.135 62.041 62.100 0.127 0.000 1.005 273 T CB 0.459 69.408 68.868 0.135 0.000 1.097 273 T HN 0.514 nan 8.240 nan 0.000 0.532 274 Y N 1.117 121.453 120.300 0.060 0.000 2.069 274 Y HA -0.242 4.306 4.550 -0.004 0.000 0.278 274 Y C 2.088 178.013 175.900 0.043 0.000 1.175 274 Y CA 2.500 60.633 58.100 0.055 0.000 1.134 274 Y CB -0.459 38.031 38.460 0.050 0.000 0.965 274 Y HN 0.708 nan 8.280 nan 0.000 0.498 275 D N -0.060 120.499 120.400 0.265 0.000 2.144 275 D HA -0.162 4.476 4.640 -0.004 0.000 0.199 275 D C 1.977 178.302 176.300 0.042 0.000 0.984 275 D CA 1.612 55.702 54.000 0.150 0.000 0.834 275 D CB -0.290 40.600 40.800 0.149 0.000 0.955 275 D HN 0.596 nan 8.370 nan 0.000 0.465 276 E N 0.198 120.423 120.200 0.042 0.000 2.106 276 E HA -0.094 4.253 4.350 -0.004 0.000 0.192 276 E C 2.260 178.849 176.600 -0.018 0.000 0.984 276 E CA 0.360 56.769 56.400 0.015 0.000 0.806 276 E CB 0.178 29.895 29.700 0.027 0.000 0.750 276 E HN 0.049 nan 8.360 nan 0.000 0.458 277 V N 1.584 121.470 119.914 -0.047 0.000 2.343 277 V HA -0.291 3.826 4.120 -0.004 0.000 0.247 277 V C 2.376 178.419 176.094 -0.086 0.000 1.051 277 V CA 2.008 64.266 62.300 -0.071 0.000 1.036 277 V CB -0.353 31.404 31.823 -0.109 0.000 0.654 277 V HN 0.201 nan 8.190 nan 0.000 0.451 278 K N 0.250 120.564 120.400 -0.144 0.000 2.057 278 K HA -0.148 4.170 4.320 -0.004 0.000 0.207 278 K C 2.133 178.699 176.600 -0.055 0.000 1.049 278 K CA 1.566 57.783 56.287 -0.116 0.000 0.931 278 K CB -0.359 32.063 32.500 -0.129 0.000 0.714 278 K HN 0.410 nan 8.250 nan 0.000 0.440 279 A N 1.272 124.069 122.820 -0.038 0.000 1.902 279 A HA -0.157 4.160 4.320 -0.004 0.000 0.217 279 A C 2.163 179.724 177.584 -0.039 0.000 1.181 279 A CA 1.549 53.567 52.037 -0.032 0.000 0.623 279 A CB -0.538 18.452 19.000 -0.017 0.000 0.818 279 A HN 0.398 nan 8.150 nan 0.000 0.443 280 R N -0.493 119.994 120.500 -0.023 0.000 2.115 280 R HA 0.063 4.401 4.340 -0.004 0.000 0.226 280 R C 1.656 177.971 176.300 0.025 0.000 1.100 280 R CA 1.032 57.128 56.100 -0.007 0.000 0.980 280 R CB -0.269 30.043 30.300 0.020 0.000 0.875 280 R HN 0.517 nan 8.270 nan 0.000 0.445 281 L N 0.542 121.800 121.223 0.059 0.000 2.395 281 L HA -0.057 4.280 4.340 -0.004 0.000 0.218 281 L C 2.296 179.193 176.870 0.045 0.000 1.130 281 L CA 0.378 55.311 54.840 0.155 0.000 0.826 281 L CB -0.198 41.938 42.059 0.129 0.000 0.941 281 L HN 0.232 nan 8.230 nan 0.000 0.451 282 Q N 1.891 121.661 119.800 -0.049 0.000 2.181 282 Q HA -0.242 4.095 4.340 -0.004 0.000 0.205 282 Q C 2.034 177.930 176.000 -0.173 0.000 0.980 282 Q CA 1.932 57.678 55.803 -0.095 0.000 0.862 282 Q CB -0.134 28.553 28.738 -0.084 0.000 0.905 282 Q HN 0.566 nan 8.270 nan 0.000 0.429 283 K N -1.336 118.870 120.400 -0.323 0.000 2.362 283 K HA -0.101 4.216 4.320 -0.004 0.000 0.200 283 K C 0.144 176.398 176.600 -0.578 0.000 1.046 283 K CA 1.055 57.035 56.287 -0.512 0.000 0.952 283 K CB -0.131 31.936 32.500 -0.722 0.000 0.753 283 K HN 0.177 nan 8.250 nan 0.000 0.466 284 F N 0.601 120.549 119.950 -0.004 0.000 2.750 284 F HA 0.282 4.805 4.527 -0.006 0.000 0.297 284 F C 1.156 176.946 175.800 -0.017 0.000 1.138 284 F CA -1.233 56.776 58.000 0.015 0.000 1.346 284 F CB -0.013 39.019 39.000 0.053 0.000 0.965 284 F HN -0.076 nan 8.300 nan 0.000 0.514 285 I N 0.152 120.706 120.570 -0.027 0.000 2.454 285 I HA -0.247 3.921 4.170 -0.004 0.000 0.254 285 I C 2.011 178.002 176.117 -0.210 0.000 1.156 285 I CA 1.710 62.919 61.300 -0.152 0.000 1.433 285 I CB -0.307 37.524 38.000 -0.282 0.000 1.082 285 I HN 0.197 nan 8.210 nan 0.000 0.432 286 H N 0.038 119.166 119.070 0.096 0.000 2.524 286 H HA 0.258 4.811 4.556 -0.005 0.000 0.280 286 H C 0.439 175.835 175.328 0.113 0.000 1.018 286 H CA 0.067 56.166 56.048 0.086 0.000 1.165 286 H CB -0.042 29.754 29.762 0.055 0.000 1.411 286 H HN 0.250 nan 8.280 nan 0.000 0.569 287 K N 2.224 122.757 120.400 0.221 0.000 2.679 287 K HA 0.228 4.545 4.320 -0.004 0.000 0.188 287 K C -2.941 173.833 176.600 0.289 0.000 1.055 287 K CA -1.947 54.469 56.287 0.216 0.000 1.006 287 K CB 1.156 33.754 32.500 0.163 0.000 1.317 287 K HN -0.080 nan 8.250 nan 0.000 0.584 288 P HA 0.002 nan 4.420 nan 0.000 0.266 288 P C 0.622 178.171 177.300 0.415 0.000 1.195 288 P CA 1.038 64.317 63.100 0.299 0.000 0.768 288 P CB 0.838 32.681 31.700 0.239 0.000 0.838 289 G N 1.361 110.416 108.800 0.425 0.000 2.195 289 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.246 289 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.246 289 G C 0.274 175.475 174.900 0.501 0.000 0.984 289 G CA -0.049 45.279 45.100 0.382 0.000 0.633 289 G HN 0.584 nan 8.290 nan 0.000 0.525 290 S N 0.488 116.514 115.700 0.543 0.000 2.549 290 S HA 0.601 5.068 4.470 -0.004 0.000 0.279 290 S C -0.258 174.624 174.600 0.470 0.000 1.321 290 S CA 0.573 59.022 58.200 0.415 0.000 1.054 290 S CB 0.522 63.830 63.200 0.180 0.000 0.899 290 S HN 1.240 nan 8.310 nan 0.000 0.497 291 Y N 1.066 121.496 120.300 0.217 0.000 2.609 291 Y HA 0.814 5.363 4.550 -0.002 0.000 0.336 291 Y C -1.059 174.917 175.900 0.126 0.000 1.129 291 Y CA -1.505 56.731 58.100 0.226 0.000 1.040 291 Y CB 1.011 39.638 38.460 0.278 0.000 1.310 291 Y HN 0.605 nan 8.280 nan 0.000 0.460 292 I N 0.438 121.065 120.570 0.095 0.000 3.195 292 I HA 0.891 5.059 4.170 -0.004 0.000 0.313 292 I C -1.852 174.324 176.117 0.099 0.000 1.237 292 I CA -1.408 59.821 61.300 -0.118 0.000 0.963 292 I CB 2.824 40.738 38.000 -0.142 0.000 1.278 292 I HN 0.805 nan 8.210 nan 0.000 0.460 293 F N 0.695 120.627 119.950 -0.030 0.000 2.645 293 F HA 0.903 5.429 4.527 -0.002 0.000 0.310 293 F C -0.832 175.075 175.800 0.178 0.000 1.102 293 F CA -0.757 57.273 58.000 0.050 0.000 0.952 293 F CB 1.608 40.571 39.000 -0.062 0.000 1.326 293 F HN 0.927 nan 8.300 nan 0.000 0.456 294 R N 0.899 121.733 120.500 0.556 0.000 2.728 294 R HA 0.660 4.997 4.340 -0.004 0.000 0.274 294 R C -2.274 174.250 176.300 0.373 0.000 1.030 294 R CA -1.168 55.167 56.100 0.393 0.000 0.876 294 R CB 1.089 31.451 30.300 0.105 0.000 1.259 294 R HN 0.626 nan 8.270 nan 0.000 0.468 295 L N 1.826 123.095 121.223 0.076 0.000 2.455 295 L HA 0.178 4.515 4.340 -0.004 0.000 0.272 295 L C 0.625 177.500 176.870 0.008 0.000 1.174 295 L CA 0.658 55.403 54.840 -0.158 0.000 0.869 295 L CB 1.232 43.153 42.059 -0.231 0.000 1.130 295 L HN 0.731 nan 8.230 nan 0.000 0.474 296 S N 2.462 118.164 115.700 0.002 0.000 2.549 296 S HA 0.018 4.486 4.470 -0.004 0.000 0.283 296 S C 1.320 175.975 174.600 0.092 0.000 1.320 296 S CA -0.199 58.047 58.200 0.077 0.000 1.058 296 S CB 0.425 63.665 63.200 0.066 0.000 0.882 296 S HN 0.863 nan 8.310 nan 0.000 0.498 297 C N 2.972 122.358 119.300 0.143 0.000 2.590 297 C HA 0.213 4.671 4.460 -0.004 0.000 0.272 297 C C 2.399 177.485 174.990 0.159 0.000 1.338 297 C CA 0.614 59.747 59.018 0.191 0.000 1.746 297 C CB -1.736 26.103 27.740 0.166 0.000 2.020 297 C HN 0.968 nan 8.230 nan 0.000 0.531 298 T N -1.790 112.834 114.554 0.116 0.000 3.054 298 T HA 0.178 4.526 4.350 -0.004 0.000 0.259 298 T C 1.066 175.819 174.700 0.088 0.000 1.092 298 T CA 0.338 62.497 62.100 0.098 0.000 1.121 298 T CB -0.332 68.576 68.868 0.067 0.000 0.912 298 T HN 0.662 nan 8.240 nan 0.000 0.489 299 R N 1.111 121.655 120.500 0.073 0.000 2.748 299 R HA 0.401 4.739 4.340 -0.004 0.000 0.283 299 R C -1.269 175.036 176.300 0.007 0.000 1.507 299 R CA -0.780 55.348 56.100 0.046 0.000 1.666 299 R CB 0.449 30.773 30.300 0.040 0.000 1.237 299 R HN 0.153 nan 8.270 nan 0.000 0.633 300 L N 1.034 122.274 121.223 0.029 0.000 2.540 300 L HA 0.078 4.415 4.340 -0.004 0.000 0.276 300 L C 1.382 178.162 176.870 -0.150 0.000 1.212 300 L CA 1.695 56.509 54.840 -0.043 0.000 0.893 300 L CB 0.477 42.565 42.059 0.050 0.000 1.138 300 L HN 0.872 nan 8.230 nan 0.000 0.491 301 G N 2.675 111.320 108.800 -0.258 0.000 2.213 301 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.226 301 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.226 301 G C 0.314 175.007 174.900 -0.345 0.000 0.992 301 G CA 0.042 44.956 45.100 -0.310 0.000 0.632 301 G HN 0.561 nan 8.290 nan 0.000 0.511 302 Q N -1.211 118.415 119.800 -0.290 0.000 2.351 302 Q HA 0.607 4.944 4.340 -0.004 0.000 0.273 302 Q C -0.889 174.939 176.000 -0.286 0.000 1.077 302 Q CA -0.969 54.700 55.803 -0.224 0.000 0.843 302 Q CB 1.565 30.271 28.738 -0.053 0.000 1.367 302 Q HN 0.315 nan 8.270 nan 0.000 0.449 303 W N 0.433 121.692 121.300 -0.068 0.000 2.438 303 W HA 0.586 5.243 4.660 -0.005 0.000 0.324 303 W C -0.326 176.204 176.519 0.018 0.000 1.119 303 W CA -0.503 56.818 57.345 -0.040 0.000 1.221 303 W CB 1.343 30.731 29.460 -0.119 0.000 1.253 303 W HN 0.559 nan 8.180 nan 0.000 0.555 304 A N 4.662 127.686 122.820 0.340 0.000 2.287 304 A HA 0.749 5.066 4.320 -0.004 0.000 0.317 304 A C -0.990 176.751 177.584 0.262 0.000 1.220 304 A CA -0.648 51.542 52.037 0.256 0.000 0.835 304 A CB 0.224 19.357 19.000 0.221 0.000 1.180 304 A HN 0.631 nan 8.150 nan 0.000 0.500 305 I N 2.549 123.232 120.570 0.188 0.000 2.378 305 I HA 0.518 4.686 4.170 -0.004 0.000 0.291 305 I C 0.773 177.004 176.117 0.190 0.000 0.992 305 I CA -0.373 61.004 61.300 0.129 0.000 1.154 305 I CB 2.160 40.068 38.000 -0.154 0.000 1.315 305 I HN 0.682 nan 8.210 nan 0.000 0.448 306 G N 5.420 114.344 108.800 0.207 0.000 2.388 306 G HA2 0.679 4.637 3.960 -0.004 0.000 0.330 306 G HA3 0.679 4.637 3.960 -0.004 0.000 0.330 306 G C -1.462 173.675 174.900 0.395 0.000 1.142 306 G CA -0.373 44.860 45.100 0.222 0.000 0.908 306 G HN 0.661 nan 8.290 nan 0.000 0.473 307 Y N -0.940 119.462 120.300 0.170 0.000 2.638 307 Y HA 0.666 5.213 4.550 -0.005 0.000 0.335 307 Y C -1.217 174.779 175.900 0.161 0.000 1.155 307 Y CA -1.593 56.655 58.100 0.248 0.000 1.046 307 Y CB 1.245 39.958 38.460 0.423 0.000 1.303 307 Y HN 0.428 nan 8.280 nan 0.000 0.460 308 V N 3.038 123.026 119.914 0.124 0.000 2.406 308 V HA 0.371 4.488 4.120 -0.004 0.000 0.272 308 V C 0.469 176.555 176.094 -0.015 0.000 1.043 308 V CA 0.009 62.307 62.300 -0.003 0.000 0.915 308 V CB 0.922 32.836 31.823 0.151 0.000 0.988 308 V HN 0.980 nan 8.190 nan 0.000 0.466 309 T N 2.532 116.977 114.554 -0.182 0.000 2.788 309 T HA 0.502 4.849 4.350 -0.004 0.000 0.280 309 T C 1.401 176.142 174.700 0.067 0.000 0.984 309 T CA 0.066 62.132 62.100 -0.057 0.000 0.972 309 T CB 1.492 70.270 68.868 -0.150 0.000 1.039 309 T HN 0.706 nan 8.240 nan 0.000 0.530 310 A N 1.029 123.919 122.820 0.116 0.000 1.933 310 A HA -0.046 4.271 4.320 -0.004 0.000 0.218 310 A C 1.774 179.401 177.584 0.073 0.000 1.175 310 A CA 1.676 53.780 52.037 0.112 0.000 0.628 310 A CB -1.049 18.023 19.000 0.120 0.000 0.814 310 A HN 0.976 nan 8.150 nan 0.000 0.444 311 D N -1.439 118.987 120.400 0.043 0.000 2.325 311 D HA 0.294 4.932 4.640 -0.004 0.000 0.234 311 D C 0.956 177.261 176.300 0.007 0.000 1.122 311 D CA 0.486 54.502 54.000 0.028 0.000 0.850 311 D CB -0.998 39.814 40.800 0.020 0.000 0.921 311 D HN 0.747 nan 8.370 nan 0.000 0.513 312 G N 0.328 109.128 108.800 -0.001 0.000 2.246 312 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.273 312 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.273 312 G C -0.279 174.585 174.900 -0.059 0.000 1.055 312 G CA -0.172 44.908 45.100 -0.033 0.000 0.851 312 G HN 0.455 nan 8.290 nan 0.000 0.500 313 N N -0.761 117.890 118.700 -0.082 0.000 2.443 313 N HA 0.617 5.354 4.740 -0.004 0.000 0.293 313 N C -0.010 175.402 175.510 -0.162 0.000 1.159 313 N CA -0.503 52.484 53.050 -0.103 0.000 0.904 313 N CB 1.453 39.879 38.487 -0.101 0.000 1.214 313 N HN 0.161 nan 8.380 nan 0.000 0.513 314 I N 2.477 122.960 120.570 -0.145 0.000 2.328 314 I HA 0.307 4.474 4.170 -0.004 0.000 0.287 314 I C -0.275 175.729 176.117 -0.190 0.000 1.012 314 I CA -0.355 60.841 61.300 -0.173 0.000 1.195 314 I CB 0.883 38.820 38.000 -0.104 0.000 1.350 314 I HN 0.177 nan 8.210 nan 0.000 0.464 315 L N 6.444 127.483 121.223 -0.308 0.000 2.334 315 L HA 0.564 4.902 4.340 -0.004 0.000 0.272 315 L C -0.442 176.413 176.870 -0.025 0.000 1.020 315 L CA -0.746 53.991 54.840 -0.171 0.000 0.812 315 L CB 1.687 43.607 42.059 -0.231 0.000 1.264 315 L HN 0.520 nan 8.230 nan 0.000 0.439 316 Q N 0.800 120.647 119.800 0.077 0.000 2.356 316 Q HA 0.529 4.866 4.340 -0.004 0.000 0.270 316 Q C -1.023 175.100 176.000 0.204 0.000 1.058 316 Q CA -0.515 55.375 55.803 0.145 0.000 0.802 316 Q CB 3.054 31.834 28.738 0.069 0.000 1.303 316 Q HN 0.562 nan 8.270 nan 0.000 0.444 317 T N 1.701 116.387 114.554 0.220 0.000 2.900 317 T HA 0.640 4.987 4.350 -0.004 0.000 0.295 317 T C -1.222 173.586 174.700 0.180 0.000 1.044 317 T CA -0.499 61.718 62.100 0.195 0.000 0.995 317 T CB 0.874 69.867 68.868 0.208 0.000 1.072 317 T HN 0.464 nan 8.240 nan 0.000 0.473 318 I N 5.058 125.723 120.570 0.158 0.000 2.330 318 I HA 0.343 4.511 4.170 -0.004 0.000 0.289 318 I C -2.048 174.158 176.117 0.148 0.000 1.001 318 I CA -2.314 59.078 61.300 0.153 0.000 1.193 318 I CB 1.902 39.982 38.000 0.134 0.000 1.345 318 I HN 0.498 nan 8.210 nan 0.000 0.461 319 P HA -0.018 nan 4.420 nan 0.000 0.266 319 P C -0.791 176.598 177.300 0.148 0.000 1.195 319 P CA 0.117 63.294 63.100 0.128 0.000 0.768 319 P CB 0.274 32.023 31.700 0.081 0.000 0.838 320 H N 3.747 122.846 119.070 0.049 0.000 2.640 320 H HA 0.211 4.764 4.556 -0.004 0.000 0.297 320 H C 0.182 175.529 175.328 0.031 0.000 1.073 320 H CA -0.182 55.889 56.048 0.038 0.000 1.305 320 H CB -0.569 29.214 29.762 0.036 0.000 1.404 320 H HN 0.282 nan 8.280 nan 0.000 0.459 321 N N 3.162 121.685 118.700 -0.296 0.000 2.727 321 N HA -0.258 4.480 4.740 -0.004 0.000 0.249 321 N C -1.151 174.293 175.510 -0.111 0.000 1.048 321 N CA 1.350 54.250 53.050 -0.251 0.000 0.714 321 N CB -1.045 37.202 38.487 -0.400 0.000 0.959 321 N HN 0.843 nan 8.380 nan 0.000 0.544 322 K N -1.422 118.952 120.400 -0.045 0.000 2.513 322 K HA 0.561 4.878 4.320 -0.004 0.000 0.251 322 K C -3.011 173.586 176.600 -0.005 0.000 0.939 322 K CA -1.625 54.652 56.287 -0.016 0.000 0.793 322 K CB 2.634 35.133 32.500 -0.002 0.000 1.241 322 K HN -0.278 nan 8.250 nan 0.000 0.431 323 P HA -0.069 nan 4.420 nan 0.000 0.270 323 P C 0.578 177.829 177.300 -0.083 0.000 1.227 323 P CA -0.642 62.456 63.100 -0.004 0.000 0.788 323 P CB 0.592 32.322 31.700 0.050 0.000 0.926 324 L N 0.897 121.978 121.223 -0.236 0.000 2.083 324 L HA -0.102 4.235 4.340 -0.004 0.000 0.209 324 L C 2.229 178.837 176.870 -0.437 0.000 1.083 324 L CA 1.629 56.151 54.840 -0.530 0.000 0.752 324 L CB -1.259 40.111 42.059 -1.148 0.000 0.899 324 L HN 0.179 nan 8.230 nan 0.000 0.433 325 F N -0.301 119.494 119.950 -0.258 0.000 2.091 325 F HA -0.281 4.243 4.527 -0.004 0.000 0.299 325 F C 2.743 178.455 175.800 -0.147 0.000 1.103 325 F CA 1.965 59.851 58.000 -0.190 0.000 1.228 325 F CB -0.758 38.174 39.000 -0.114 0.000 0.984 325 F HN 0.222 nan 8.300 nan 0.000 0.477 326 Q N 0.276 120.128 119.800 0.086 0.000 2.083 326 Q HA -0.032 4.305 4.340 -0.004 0.000 0.198 326 Q C 2.211 178.212 176.000 0.002 0.000 0.969 326 Q CA 1.640 57.466 55.803 0.039 0.000 0.838 326 Q CB -0.590 28.166 28.738 0.028 0.000 0.900 326 Q HN 0.296 nan 8.270 nan 0.000 0.436 327 A N 0.276 123.077 122.820 -0.033 0.000 1.908 327 A HA -0.175 4.143 4.320 -0.004 0.000 0.218 327 A C 2.103 179.710 177.584 0.039 0.000 1.181 327 A CA 1.571 53.606 52.037 -0.003 0.000 0.627 327 A CB -0.850 18.117 19.000 -0.055 0.000 0.818 327 A HN 0.453 nan 8.150 nan 0.000 0.445 328 L N -0.908 120.270 121.223 -0.074 0.000 2.056 328 L HA -0.151 4.187 4.340 -0.004 0.000 0.207 328 L C 2.540 179.443 176.870 0.055 0.000 1.078 328 L CA 1.231 56.048 54.840 -0.038 0.000 0.749 328 L CB -0.472 41.463 42.059 -0.207 0.000 0.901 328 L HN 0.376 nan 8.230 nan 0.000 0.433 329 I N -0.169 120.420 120.570 0.031 0.000 2.179 329 I HA -0.297 3.871 4.170 -0.004 0.000 0.242 329 I C 2.137 178.289 176.117 0.059 0.000 1.088 329 I CA 1.219 62.554 61.300 0.059 0.000 1.357 329 I CB -0.305 37.715 38.000 0.034 0.000 1.051 329 I HN 0.267 nan 8.210 nan 0.000 0.409 330 D N 0.804 121.205 120.400 0.001 0.000 2.104 330 D HA -0.159 4.479 4.640 -0.004 0.000 0.194 330 D C 2.129 178.319 176.300 -0.183 0.000 0.994 330 D CA 1.700 55.660 54.000 -0.067 0.000 0.830 330 D CB -0.573 40.198 40.800 -0.049 0.000 0.959 330 D HN 0.405 nan 8.370 nan 0.000 0.452 331 G N -0.512 108.154 108.800 -0.223 0.000 2.464 331 G HA2 -0.203 3.754 3.960 -0.004 0.000 0.217 331 G HA3 -0.203 3.754 3.960 -0.004 0.000 0.217 331 G C 1.428 176.018 174.900 -0.517 0.000 1.138 331 G CA 0.074 44.782 45.100 -0.654 0.000 0.793 331 G HN 0.228 nan 8.290 nan 0.000 0.539 332 F N 1.715 121.464 119.950 -0.336 0.000 2.075 332 F HA 0.017 4.542 4.527 -0.004 0.000 0.297 332 F C 2.788 178.412 175.800 -0.294 0.000 1.113 332 F CA 1.497 59.334 58.000 -0.273 0.000 1.218 332 F CB -0.148 38.760 39.000 -0.155 0.000 0.984 332 F HN -0.008 nan 8.300 nan 0.000 0.472 333 R N 0.161 120.491 120.500 -0.283 0.000 2.081 333 R HA -0.143 4.194 4.340 -0.004 0.000 0.235 333 R C 2.166 178.176 176.300 -0.483 0.000 1.131 333 R CA 1.472 57.337 56.100 -0.392 0.000 0.960 333 R CB -0.479 29.710 30.300 -0.185 0.000 0.856 333 R HN 0.305 nan 8.270 nan 0.000 0.436 334 E N -0.715 119.146 120.200 -0.564 0.000 2.153 334 E HA -0.117 4.230 4.350 -0.004 0.000 0.194 334 E C 1.279 177.386 176.600 -0.822 0.000 0.988 334 E CA 1.398 57.325 56.400 -0.789 0.000 0.811 334 E CB 0.079 29.021 29.700 -1.263 0.000 0.746 334 E HN 0.611 nan 8.360 nan 0.000 0.466 335 G N -0.443 107.922 108.800 -0.725 0.000 2.184 335 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.206 335 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.206 335 G C 0.648 175.383 174.900 -0.276 0.000 0.995 335 G CA 0.213 45.022 45.100 -0.485 0.000 0.651 335 G HN 0.166 nan 8.290 nan 0.000 0.511 336 F N 0.146 119.822 119.950 -0.456 0.000 2.270 336 F HA 0.351 4.875 4.527 -0.004 0.000 0.295 336 F C 1.113 176.704 175.800 -0.348 0.000 1.087 336 F CA -0.184 57.474 58.000 -0.570 0.000 1.365 336 F CB -0.255 37.903 39.000 -1.404 0.000 1.056 336 F HN 0.232 nan 8.300 nan 0.000 0.506 337 Y N 0.496 120.642 120.300 -0.257 0.000 2.919 337 Y HA 0.411 4.959 4.550 -0.004 0.000 0.341 337 Y C 0.695 176.396 175.900 -0.332 0.000 1.045 337 Y CA -1.251 56.467 58.100 -0.637 0.000 1.218 337 Y CB -0.221 37.553 38.460 -1.145 0.000 1.137 337 Y HN -0.075 nan 8.280 nan 0.000 0.577 338 L N 0.053 121.286 121.223 0.017 0.000 2.467 338 L HA 0.278 4.616 4.340 -0.004 0.000 0.213 338 L C -0.433 176.347 176.870 -0.149 0.000 1.053 338 L CA 0.552 55.245 54.840 -0.245 0.000 0.847 338 L CB 0.388 41.798 42.059 -1.081 0.000 1.075 338 L HN 0.190 nan 8.230 nan 0.000 0.479 339 F N 1.604 121.836 119.950 0.469 0.000 2.434 339 F HA 0.378 4.902 4.527 -0.004 0.000 0.367 339 F C -2.383 173.413 175.800 -0.007 0.000 1.093 339 F CA -3.318 54.797 58.000 0.192 0.000 1.085 339 F CB 0.429 39.448 39.000 0.032 0.000 1.322 339 F HN -0.226 nan 8.300 nan 0.000 0.452 340 P HA 0.038 nan 4.420 nan 0.000 0.271 340 P C 0.135 177.250 177.300 -0.308 0.000 1.233 340 P CA 0.238 63.034 63.100 -0.506 0.000 0.764 340 P CB 1.049 32.619 31.700 -0.216 0.000 0.825 341 D N 3.675 123.868 120.400 -0.345 0.000 2.737 341 D HA -0.210 4.427 4.640 -0.004 0.000 0.233 341 D C 1.196 177.205 176.300 -0.486 0.000 1.155 341 D CA 2.063 55.928 54.000 -0.226 0.000 0.667 341 D CB -1.597 39.137 40.800 -0.110 0.000 1.060 341 D HN 0.794 nan 8.370 nan 0.000 0.427 342 G N -0.739 107.614 108.800 -0.745 0.000 2.189 342 G HA2 -0.395 3.563 3.960 -0.004 0.000 0.267 342 G HA3 -0.395 3.563 3.960 -0.004 0.000 0.267 342 G C 0.496 175.072 174.900 -0.540 0.000 0.975 342 G CA 0.602 44.925 45.100 -1.294 0.000 0.644 342 G HN 0.638 nan 8.290 nan 0.000 0.537 343 R N -0.356 120.010 120.500 -0.224 0.000 2.531 343 R HA 0.410 4.748 4.340 -0.004 0.000 0.273 343 R C 1.270 177.616 176.300 0.076 0.000 1.070 343 R CA 0.110 56.169 56.100 -0.069 0.000 1.112 343 R CB 0.280 30.561 30.300 -0.033 0.000 1.049 343 R HN 0.315 nan 8.270 nan 0.000 0.508 344 N N 0.460 119.190 118.700 0.051 0.000 2.270 344 N HA -0.108 4.630 4.740 -0.004 0.000 0.181 344 N C -0.190 175.466 175.510 0.243 0.000 1.016 344 N CA 0.719 53.863 53.050 0.157 0.000 0.870 344 N CB 0.249 38.762 38.487 0.043 0.000 0.979 344 N HN 0.303 nan 8.380 nan 0.000 0.431 345 Q N 1.195 121.075 119.800 0.134 0.000 2.279 345 Q HA 0.219 4.557 4.340 -0.004 0.000 0.256 345 Q C -0.981 175.069 176.000 0.083 0.000 0.937 345 Q CA 0.018 55.880 55.803 0.097 0.000 0.933 345 Q CB 1.200 29.959 28.738 0.036 0.000 1.189 345 Q HN 0.129 nan 8.270 nan 0.000 0.417 346 N N 2.779 121.523 118.700 0.074 0.000 2.342 346 N HA 0.428 5.166 4.740 -0.004 0.000 0.293 346 N C -2.622 172.825 175.510 -0.104 0.000 1.026 346 N CA -1.718 51.348 53.050 0.026 0.000 0.857 346 N CB 1.123 39.672 38.487 0.104 0.000 1.256 346 N HN 0.138 nan 8.380 nan 0.000 0.484 347 P HA 0.046 nan 4.420 nan 0.000 0.265 347 P C -1.100 176.091 177.300 -0.183 0.000 1.193 347 P CA 0.017 62.988 63.100 -0.216 0.000 0.765 347 P CB 0.387 31.853 31.700 -0.390 0.000 0.823 348 D N 3.424 123.735 120.400 -0.149 0.000 2.380 348 D HA 0.218 4.856 4.640 -0.004 0.000 0.230 348 D C -0.518 175.721 176.300 -0.103 0.000 1.154 348 D CA -0.069 53.827 54.000 -0.173 0.000 0.859 348 D CB -0.092 40.631 40.800 -0.127 0.000 1.045 348 D HN 0.143 nan 8.370 nan 0.000 0.495 349 L N 0.000 121.169 121.223 -0.091 0.000 2.949 349 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 349 L CA 0.000 54.845 54.840 0.008 0.000 0.813 349 L CB 0.000 42.197 42.059 0.231 0.000 0.961 349 L HN 0.000 nan 8.230 nan 0.000 0.502