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 3bux_1_D DATA FIRST_RESID 47 DATA SEQUENCE PPGTVDKKMV EKCWKLMDKV VRLCQNPKLA LKNSPPYILD LLPDTYQHLR DATA SEQUENCE TILSRYEGKM ETLGENEYFR VFMENLMKKT KQTISLFKEG KERMYEENSQ DATA SEQUENCE PRRNLTKLSL IFSHMLAELK GIFPSGLFQG DTFRITKADA AEFWRKAFGE DATA SEQUENCE KTIVPWKSFR QALHEVHPIS SGLEAMALKS TIDLTCNDYI SVFEFDIFTR DATA SEQUENCE LFQPWSSLLR NWNSLAVTHP GYMAFLTYDE VKARLQKFIH KPGSYIFRLS DATA SEQUENCE CTRLGQWAIG YVTADGNILQ TIPHNKPLFQ ALIDGFREGF YLFPDGRNQN DATA SEQUENCE PDLTG 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 47 P HA 0.000 nan 4.420 nan 0.000 0.216 47 P C 0.000 177.328 177.300 0.047 0.000 1.155 47 P CA 0.000 63.155 63.100 0.092 0.000 0.800 47 P CB 0.000 31.716 31.700 0.027 0.000 0.726 48 P HA 0.382 nan 4.420 nan 0.000 0.269 48 P C 0.167 177.448 177.300 -0.031 0.000 1.211 48 P CA 0.041 63.131 63.100 -0.016 0.000 0.781 48 P CB 0.132 31.791 31.700 -0.070 0.000 0.877 49 G N 0.528 109.308 108.800 -0.033 0.000 2.667 49 G HA2 0.204 4.162 3.960 -0.003 0.000 0.250 49 G HA3 0.204 4.162 3.960 -0.003 0.000 0.250 49 G C -0.252 174.622 174.900 -0.043 0.000 1.212 49 G CA -0.401 44.680 45.100 -0.032 0.000 0.874 49 G HN 0.478 nan 8.290 nan 0.000 0.561 50 T N -0.225 114.311 114.554 -0.031 0.000 2.940 50 T HA 0.248 4.597 4.350 -0.003 0.000 0.309 50 T C 0.425 175.104 174.700 -0.035 0.000 1.056 50 T CA -0.042 62.042 62.100 -0.025 0.000 1.137 50 T CB 1.081 69.940 68.868 -0.015 0.000 0.976 50 T HN 0.261 nan 8.240 nan 0.000 0.547 51 V N 5.313 125.216 119.914 -0.018 0.000 2.394 51 V HA 0.391 4.510 4.120 -0.003 0.000 0.282 51 V C 0.150 176.247 176.094 0.004 0.000 1.031 51 V CA -0.736 61.550 62.300 -0.024 0.000 0.881 51 V CB 1.350 33.160 31.823 -0.021 0.000 0.982 51 V HN 0.993 nan 8.190 nan 0.000 0.451 52 D N 4.083 124.464 120.400 -0.031 0.000 2.493 52 D HA 0.279 4.917 4.640 -0.003 0.000 0.239 52 D C 0.728 176.990 176.300 -0.064 0.000 1.049 52 D CA -0.857 53.124 54.000 -0.032 0.000 1.008 52 D CB 1.543 42.324 40.800 -0.032 0.000 1.398 52 D HN 0.048 nan 8.370 nan 0.000 0.513 53 K N 0.031 120.394 120.400 -0.061 0.000 2.127 53 K HA -0.177 4.142 4.320 -0.003 0.000 0.208 53 K C 1.557 178.076 176.600 -0.134 0.000 1.047 53 K CA 1.259 57.487 56.287 -0.098 0.000 0.927 53 K CB -0.165 32.304 32.500 -0.052 0.000 0.716 53 K HN 0.339 nan 8.250 nan 0.000 0.450 54 K N 0.638 120.983 120.400 -0.092 0.000 1.977 54 K HA -0.194 4.124 4.320 -0.003 0.000 0.218 54 K C 2.236 178.761 176.600 -0.124 0.000 1.051 54 K CA 2.187 58.421 56.287 -0.088 0.000 0.953 54 K CB -0.712 31.753 32.500 -0.059 0.000 0.727 54 K HN 0.465 nan 8.250 nan 0.000 0.445 55 M N -0.015 119.510 119.600 -0.126 0.000 2.213 55 M HA -0.108 4.371 4.480 -0.003 0.000 0.263 55 M C 1.936 178.101 176.300 -0.225 0.000 1.062 55 M CA 1.608 56.821 55.300 -0.146 0.000 1.105 55 M CB -0.648 31.874 32.600 -0.131 0.000 1.385 55 M HN -0.178 nan 8.290 nan 0.000 0.417 56 V N 1.460 121.190 119.914 -0.307 0.000 2.332 56 V HA -0.208 3.911 4.120 -0.003 0.000 0.248 56 V C 2.662 178.292 176.094 -0.773 0.000 1.055 56 V CA 2.057 64.026 62.300 -0.551 0.000 1.038 56 V CB -0.952 30.501 31.823 -0.617 0.000 0.651 56 V HN 0.519 nan 8.190 nan 0.000 0.450 57 E N 0.431 120.331 120.200 -0.500 0.000 2.031 57 E HA -0.264 4.085 4.350 -0.003 0.000 0.193 57 E C 2.190 178.741 176.600 -0.082 0.000 0.994 57 E CA 1.467 57.721 56.400 -0.244 0.000 0.800 57 E CB -0.365 29.280 29.700 -0.092 0.000 0.752 57 E HN 0.464 nan 8.360 nan 0.000 0.447 58 K N 1.258 121.600 120.400 -0.097 0.000 2.103 58 K HA -0.135 4.183 4.320 -0.003 0.000 0.207 58 K C 2.219 178.803 176.600 -0.026 0.000 1.048 58 K CA 1.314 57.574 56.287 -0.046 0.000 0.930 58 K CB -0.909 31.555 32.500 -0.060 0.000 0.716 58 K HN 0.184 nan 8.250 nan 0.000 0.444 59 C N -0.310 118.944 119.300 -0.077 0.000 2.432 59 C HA -0.090 4.368 4.460 -0.003 0.000 0.277 59 C C 2.157 177.231 174.990 0.140 0.000 1.249 59 C CA 0.725 59.732 59.018 -0.019 0.000 1.725 59 C CB -1.347 26.339 27.740 -0.089 0.000 2.028 59 C HN 0.688 nan 8.230 nan 0.000 0.477 60 W N 1.270 122.591 121.300 0.034 0.000 2.342 60 W HA -0.049 4.609 4.660 -0.003 0.000 0.297 60 W C 2.474 178.955 176.519 -0.063 0.000 1.213 60 W CA 1.153 58.510 57.345 0.020 0.000 1.251 60 W CB -1.153 28.357 29.460 0.083 0.000 1.136 60 W HN 0.475 nan 8.180 nan 0.000 0.526 61 K N -0.084 120.423 120.400 0.178 0.000 2.097 61 K HA -0.118 4.201 4.320 -0.003 0.000 0.205 61 K C 2.071 178.682 176.600 0.020 0.000 1.050 61 K CA 1.155 57.479 56.287 0.063 0.000 0.938 61 K CB -0.694 31.832 32.500 0.044 0.000 0.718 61 K HN 0.146 nan 8.250 nan 0.000 0.442 62 L N 0.513 121.754 121.223 0.030 0.000 2.056 62 L HA -0.151 4.187 4.340 -0.003 0.000 0.207 62 L C 2.551 179.414 176.870 -0.012 0.000 1.078 62 L CA 1.147 55.992 54.840 0.008 0.000 0.749 62 L CB -0.297 41.773 42.059 0.019 0.000 0.901 62 L HN 0.234 nan 8.230 nan 0.000 0.433 63 M N -0.760 118.842 119.600 0.004 0.000 2.159 63 M HA -0.233 4.246 4.480 -0.003 0.000 0.263 63 M C 1.989 178.222 176.300 -0.113 0.000 1.063 63 M CA 1.521 56.784 55.300 -0.062 0.000 1.110 63 M CB -0.477 32.114 32.600 -0.014 0.000 1.374 63 M HN 0.274 nan 8.290 nan 0.000 0.411 64 D N 0.742 121.084 120.400 -0.096 0.000 2.117 64 D HA -0.206 4.432 4.640 -0.003 0.000 0.197 64 D C 1.853 178.078 176.300 -0.125 0.000 0.987 64 D CA 1.382 55.304 54.000 -0.131 0.000 0.829 64 D CB -0.008 40.722 40.800 -0.118 0.000 0.961 64 D HN 0.299 nan 8.370 nan 0.000 0.460 65 K N 0.176 120.515 120.400 -0.101 0.000 2.057 65 K HA -0.095 4.223 4.320 -0.003 0.000 0.207 65 K C 2.212 178.715 176.600 -0.163 0.000 1.049 65 K CA 0.940 57.159 56.287 -0.113 0.000 0.931 65 K CB -0.007 32.444 32.500 -0.081 0.000 0.714 65 K HN -0.049 nan 8.250 nan 0.000 0.440 66 V N 0.749 120.574 119.914 -0.148 0.000 2.332 66 V HA -0.249 3.870 4.120 -0.003 0.000 0.248 66 V C 2.292 178.254 176.094 -0.219 0.000 1.055 66 V CA 1.620 63.813 62.300 -0.178 0.000 1.038 66 V CB -0.225 31.516 31.823 -0.136 0.000 0.651 66 V HN 0.186 nan 8.190 nan 0.000 0.450 67 V N 1.285 121.081 119.914 -0.198 0.000 2.295 67 V HA -0.291 3.827 4.120 -0.003 0.000 0.246 67 V C 2.687 178.674 176.094 -0.177 0.000 1.049 67 V CA 2.569 64.755 62.300 -0.190 0.000 1.024 67 V CB -0.926 30.788 31.823 -0.182 0.000 0.648 67 V HN 0.722 nan 8.190 nan 0.000 0.447 68 R N -0.053 120.344 120.500 -0.172 0.000 2.120 68 R HA -0.148 4.190 4.340 -0.003 0.000 0.234 68 R C 2.132 178.314 176.300 -0.197 0.000 1.123 68 R CA 1.544 57.552 56.100 -0.153 0.000 0.975 68 R CB -0.628 29.595 30.300 -0.128 0.000 0.866 68 R HN 0.333 nan 8.270 nan 0.000 0.446 69 L N 1.198 122.228 121.223 -0.321 0.000 2.056 69 L HA -0.095 4.244 4.340 -0.003 0.000 0.207 69 L C 2.211 178.794 176.870 -0.479 0.000 1.078 69 L CA 1.223 55.719 54.840 -0.574 0.000 0.749 69 L CB -0.596 40.819 42.059 -1.073 0.000 0.901 69 L HN 0.368 nan 8.230 nan 0.000 0.433 70 C N -1.181 117.944 119.300 -0.291 0.000 2.522 70 C HA -0.029 4.429 4.460 -0.003 0.000 0.271 70 C C 2.364 177.359 174.990 0.008 0.000 1.425 70 C CA -0.041 58.965 59.018 -0.021 0.000 1.751 70 C CB -0.959 26.783 27.740 0.003 0.000 1.775 70 C HN 0.537 nan 8.230 nan 0.000 0.557 71 Q N 0.706 120.477 119.800 -0.048 0.000 2.444 71 Q HA 0.030 4.368 4.340 -0.003 0.000 0.206 71 Q C 0.626 176.630 176.000 0.008 0.000 0.948 71 Q CA -0.092 55.699 55.803 -0.020 0.000 0.946 71 Q CB -0.127 28.581 28.738 -0.050 0.000 1.027 71 Q HN 0.562 nan 8.270 nan 0.000 0.513 72 N N 1.985 120.702 118.700 0.028 0.000 2.411 72 N HA -0.049 4.689 4.740 -0.003 0.000 0.265 72 N C -1.964 173.562 175.510 0.027 0.000 1.266 72 N CA -0.927 52.146 53.050 0.038 0.000 0.889 72 N CB 1.071 39.638 38.487 0.132 0.000 1.069 72 N HN -0.068 nan 8.380 nan 0.000 0.476 73 P HA -0.158 nan 4.420 nan 0.000 0.217 73 P C 0.814 178.088 177.300 -0.044 0.000 1.148 73 P CA 1.596 64.682 63.100 -0.023 0.000 0.828 73 P CB 0.270 31.945 31.700 -0.042 0.000 0.783 74 K N -0.689 119.625 120.400 -0.143 0.000 2.152 74 K HA -0.099 4.219 4.320 -0.003 0.000 0.206 74 K C 1.989 178.598 176.600 0.015 0.000 1.048 74 K CA 1.056 57.206 56.287 -0.229 0.000 0.933 74 K CB -0.657 31.327 32.500 -0.861 0.000 0.721 74 K HN 0.232 nan 8.250 nan 0.000 0.447 75 L N 0.412 121.726 121.223 0.151 0.000 2.141 75 L HA -0.055 4.283 4.340 -0.003 0.000 0.209 75 L C 1.190 178.149 176.870 0.147 0.000 1.094 75 L CA 0.546 55.529 54.840 0.238 0.000 0.763 75 L CB -0.498 41.732 42.059 0.285 0.000 0.908 75 L HN 0.254 nan 8.230 nan 0.000 0.437 76 A N 0.260 123.142 122.820 0.103 0.000 2.799 76 A HA -0.224 4.094 4.320 -0.003 0.000 0.287 76 A C 0.494 178.140 177.584 0.104 0.000 1.484 76 A CA 0.294 52.381 52.037 0.083 0.000 0.813 76 A CB -2.440 16.596 19.000 0.060 0.000 1.009 76 A HN 0.331 nan 8.150 nan 0.000 0.545 77 L N 0.017 121.328 121.223 0.147 0.000 2.601 77 L HA 0.113 4.451 4.340 -0.003 0.000 0.277 77 L C 0.896 177.869 176.870 0.172 0.000 1.219 77 L CA 0.589 55.544 54.840 0.192 0.000 0.915 77 L CB 0.223 42.441 42.059 0.265 0.000 1.160 77 L HN 0.536 nan 8.230 nan 0.000 0.494 78 K N 2.443 122.900 120.400 0.096 0.000 2.174 78 K HA 0.122 4.440 4.320 -0.003 0.000 0.275 78 K C -0.013 176.416 176.600 -0.285 0.000 1.015 78 K CA -0.465 55.799 56.287 -0.038 0.000 0.933 78 K CB 0.259 32.746 32.500 -0.021 0.000 1.025 78 K HN 0.380 nan 8.250 nan 0.000 0.463 79 N N 1.420 119.799 118.700 -0.534 0.000 2.892 79 N HA -0.028 4.710 4.740 -0.003 0.000 0.300 79 N C -1.103 174.092 175.510 -0.526 0.000 1.211 79 N CA -0.157 52.266 53.050 -1.045 0.000 1.158 79 N CB 0.062 38.124 38.487 -0.707 0.000 1.455 79 N HN 0.555 nan 8.380 nan 0.000 0.524 80 S N 2.476 117.965 115.700 -0.352 0.000 2.672 80 S HA 0.411 4.879 4.470 -0.003 0.000 0.291 80 S C -2.772 171.826 174.600 -0.004 0.000 1.145 80 S CA -1.465 56.652 58.200 -0.138 0.000 1.013 80 S CB 1.228 64.386 63.200 -0.069 0.000 1.017 80 S HN 0.207 nan 8.310 nan 0.000 0.487 81 P HA 0.170 nan 4.420 nan 0.000 0.262 81 P C -2.536 174.823 177.300 0.098 0.000 1.182 81 P CA -0.702 62.443 63.100 0.075 0.000 0.761 81 P CB -0.022 31.702 31.700 0.039 0.000 0.795 82 P HA 0.083 nan 4.420 nan 0.000 0.287 82 P C -1.386 176.043 177.300 0.215 0.000 1.294 82 P CA -0.153 63.033 63.100 0.143 0.000 0.776 82 P CB 0.332 32.096 31.700 0.106 0.000 0.889 83 Y N 4.540 124.871 120.300 0.052 0.000 2.491 83 Y HA 0.230 4.778 4.550 -0.003 0.000 0.334 83 Y C 1.364 177.290 175.900 0.042 0.000 0.969 83 Y CA -1.067 57.061 58.100 0.046 0.000 1.241 83 Y CB 0.353 38.830 38.460 0.029 0.000 1.105 83 Y HN 0.357 nan 8.280 nan 0.000 0.503 84 I N 3.918 124.443 120.570 -0.075 0.000 2.335 84 I HA -0.292 3.876 4.170 -0.003 0.000 0.251 84 I C 1.168 177.061 176.117 -0.372 0.000 1.129 84 I CA 1.273 62.474 61.300 -0.165 0.000 1.402 84 I CB 0.225 38.193 38.000 -0.054 0.000 1.069 84 I HN 0.581 nan 8.210 nan 0.000 0.424 85 L N 0.338 121.119 121.223 -0.736 0.000 2.265 85 L HA -0.206 4.132 4.340 -0.003 0.000 0.215 85 L C 1.827 178.411 176.870 -0.476 0.000 1.117 85 L CA 1.664 56.091 54.840 -0.689 0.000 0.782 85 L CB -0.966 40.545 42.059 -0.912 0.000 0.914 85 L HN 0.281 nan 8.230 nan 0.000 0.441 86 D N -1.875 118.268 120.400 -0.429 0.000 2.379 86 D HA 0.072 4.710 4.640 -0.003 0.000 0.218 86 D C 2.335 178.604 176.300 -0.052 0.000 1.006 86 D CA 0.323 54.262 54.000 -0.101 0.000 0.893 86 D CB 0.299 41.166 40.800 0.113 0.000 1.019 86 D HN 0.169 nan 8.370 nan 0.000 0.503 87 L N 0.635 121.822 121.223 -0.061 0.000 2.012 87 L HA -0.137 4.202 4.340 -0.003 0.000 0.210 87 L C 2.506 179.350 176.870 -0.044 0.000 1.073 87 L CA 0.907 55.741 54.840 -0.009 0.000 0.748 87 L CB -0.327 41.748 42.059 0.027 0.000 0.891 87 L HN 0.030 nan 8.230 nan 0.000 0.431 88 L N -0.730 120.401 121.223 -0.153 0.000 2.027 88 L HA -0.137 4.201 4.340 -0.003 0.000 0.206 88 L C -0.091 176.750 176.870 -0.049 0.000 1.074 88 L CA 1.371 56.111 54.840 -0.167 0.000 0.745 88 L CB -1.733 40.150 42.059 -0.292 0.000 0.898 88 L HN 0.204 nan 8.230 nan 0.000 0.433 89 P HA -0.125 nan 4.420 nan 0.000 0.217 89 P C 0.859 178.210 177.300 0.085 0.000 1.150 89 P CA 1.233 64.334 63.100 0.002 0.000 0.832 89 P CB 0.029 31.705 31.700 -0.039 0.000 0.787 90 D N -1.602 118.831 120.400 0.055 0.000 2.178 90 D HA -0.093 4.546 4.640 -0.003 0.000 0.202 90 D C 1.782 178.151 176.300 0.115 0.000 0.974 90 D CA 1.306 55.352 54.000 0.077 0.000 0.841 90 D CB -0.869 39.971 40.800 0.065 0.000 0.953 90 D HN 0.146 nan 8.370 nan 0.000 0.478 91 T N -0.059 114.575 114.554 0.134 0.000 2.821 91 T HA -0.168 4.180 4.350 -0.003 0.000 0.267 91 T C 1.760 176.602 174.700 0.236 0.000 1.046 91 T CA 0.727 62.950 62.100 0.205 0.000 1.139 91 T CB -0.388 68.621 68.868 0.235 0.000 0.871 91 T HN 0.215 nan 8.240 nan 0.000 0.454 92 Y N 2.198 122.522 120.300 0.039 0.000 2.145 92 Y HA -0.203 4.345 4.550 -0.003 0.000 0.286 92 Y C 2.640 178.463 175.900 -0.129 0.000 1.145 92 Y CA 1.679 59.713 58.100 -0.109 0.000 1.148 92 Y CB -0.560 37.704 38.460 -0.326 0.000 0.981 92 Y HN 0.047 nan 8.280 nan 0.000 0.507 93 Q N -0.481 119.184 119.800 -0.224 0.000 2.084 93 Q HA -0.231 4.108 4.340 -0.003 0.000 0.202 93 Q C 2.364 178.266 176.000 -0.163 0.000 0.978 93 Q CA 2.240 57.865 55.803 -0.296 0.000 0.844 93 Q CB -0.869 27.826 28.738 -0.072 0.000 0.898 93 Q HN 0.715 nan 8.270 nan 0.000 0.426 94 H N -0.579 118.442 119.070 -0.081 0.000 2.389 94 H HA -0.031 4.523 4.556 -0.003 0.000 0.299 94 H C 1.863 177.175 175.328 -0.028 0.000 1.081 94 H CA 1.433 57.460 56.048 -0.034 0.000 1.345 94 H CB 0.160 29.927 29.762 0.007 0.000 1.393 94 H HN 0.277 nan 8.280 nan 0.000 0.520 95 L N 0.158 121.430 121.223 0.083 0.000 2.046 95 L HA -0.177 4.161 4.340 -0.003 0.000 0.208 95 L C 2.959 179.901 176.870 0.120 0.000 1.077 95 L CA 0.967 55.906 54.840 0.165 0.000 0.747 95 L CB -0.289 42.059 42.059 0.482 0.000 0.896 95 L HN 0.199 nan 8.230 nan 0.000 0.432 96 R N -0.660 119.808 120.500 -0.053 0.000 2.091 96 R HA -0.144 4.194 4.340 -0.003 0.000 0.238 96 R C 2.268 178.516 176.300 -0.088 0.000 1.136 96 R CA 1.947 57.983 56.100 -0.107 0.000 0.959 96 R CB -0.649 29.342 30.300 -0.516 0.000 0.856 96 R HN 0.357 nan 8.270 nan 0.000 0.437 97 T N 1.496 115.948 114.554 -0.170 0.000 2.684 97 T HA -0.121 4.227 4.350 -0.003 0.000 0.267 97 T C 1.932 176.559 174.700 -0.122 0.000 1.036 97 T CA 1.275 63.276 62.100 -0.165 0.000 1.148 97 T CB -0.181 68.531 68.868 -0.258 0.000 0.863 97 T HN 0.158 nan 8.240 nan 0.000 0.436 98 I N 0.782 121.248 120.570 -0.173 0.000 2.127 98 I HA -0.181 3.988 4.170 -0.003 0.000 0.241 98 I C 2.360 178.497 176.117 0.033 0.000 1.075 98 I CA 1.349 62.587 61.300 -0.104 0.000 1.334 98 I CB -0.472 37.308 38.000 -0.366 0.000 1.040 98 I HN 0.204 nan 8.210 nan 0.000 0.405 99 L N -0.171 121.052 121.223 -0.001 0.000 2.042 99 L HA -0.265 4.074 4.340 -0.003 0.000 0.210 99 L C 2.756 179.679 176.870 0.088 0.000 1.076 99 L CA 1.530 56.402 54.840 0.054 0.000 0.749 99 L CB -0.635 41.485 42.059 0.102 0.000 0.893 99 L HN 0.284 nan 8.230 nan 0.000 0.432 100 S N -0.206 115.524 115.700 0.050 0.000 2.368 100 S HA -0.183 4.285 4.470 -0.003 0.000 0.225 100 S C 2.100 176.707 174.600 0.012 0.000 1.030 100 S CA 1.213 59.429 58.200 0.026 0.000 0.999 100 S CB -0.104 63.092 63.200 -0.008 0.000 0.844 100 S HN 0.331 nan 8.310 nan 0.000 0.459 101 R N -1.081 119.426 120.500 0.011 0.000 2.189 101 R HA -0.013 4.326 4.340 -0.003 0.000 0.223 101 R C 0.632 176.801 176.300 -0.218 0.000 1.092 101 R CA 1.087 57.133 56.100 -0.090 0.000 0.989 101 R CB -0.173 30.066 30.300 -0.101 0.000 0.876 101 R HN 0.511 nan 8.270 nan 0.000 0.457 102 Y N 0.460 120.740 120.300 -0.033 0.000 2.683 102 Y HA 0.144 4.692 4.550 -0.003 0.000 0.297 102 Y C -0.091 175.794 175.900 -0.024 0.000 1.147 102 Y CA -0.658 57.423 58.100 -0.032 0.000 1.274 102 Y CB -0.001 38.421 38.460 -0.063 0.000 1.143 102 Y HN -0.131 nan 8.280 nan 0.000 0.527 103 E N 0.573 120.808 120.200 0.059 0.000 2.694 103 E HA 0.188 4.536 4.350 -0.003 0.000 0.250 103 E C 1.376 177.998 176.600 0.037 0.000 0.963 103 E CA 1.588 58.014 56.400 0.042 0.000 0.949 103 E CB -0.129 29.580 29.700 0.015 0.000 0.911 103 E HN 0.625 nan 8.360 nan 0.000 0.500 104 G N 4.560 113.386 108.800 0.043 0.000 2.708 104 G HA2 -0.435 3.523 3.960 -0.003 0.000 0.229 104 G HA3 -0.435 3.523 3.960 -0.003 0.000 0.229 104 G C 0.547 175.475 174.900 0.046 0.000 1.236 104 G CA 0.593 45.714 45.100 0.035 0.000 0.749 104 G HN 0.606 nan 8.290 nan 0.000 0.515 105 K N 1.217 121.657 120.400 0.067 0.000 3.165 105 K HA 0.530 4.848 4.320 -0.003 0.000 0.270 105 K C 1.796 178.475 176.600 0.132 0.000 1.111 105 K CA -0.017 56.326 56.287 0.094 0.000 1.216 105 K CB 0.046 32.606 32.500 0.100 0.000 1.229 105 K HN 0.253 nan 8.250 nan 0.000 0.435 106 M N 1.028 120.676 119.600 0.080 0.000 2.279 106 M HA -0.154 4.325 4.480 -0.003 0.000 0.264 106 M C 1.892 178.197 176.300 0.008 0.000 1.062 106 M CA 1.545 56.867 55.300 0.038 0.000 1.099 106 M CB -0.685 31.926 32.600 0.019 0.000 1.394 106 M HN 0.574 nan 8.290 nan 0.000 0.426 107 E N -0.212 120.003 120.200 0.024 0.000 2.085 107 E HA -0.172 4.176 4.350 -0.003 0.000 0.194 107 E C 1.605 178.208 176.600 0.006 0.000 0.994 107 E CA 1.848 58.256 56.400 0.013 0.000 0.801 107 E CB 0.210 29.921 29.700 0.019 0.000 0.743 107 E HN 0.431 nan 8.360 nan 0.000 0.453 108 T N 1.308 115.882 114.554 0.033 0.000 2.777 108 T HA -0.157 4.191 4.350 -0.003 0.000 0.266 108 T C 1.767 176.422 174.700 -0.074 0.000 1.040 108 T CA 1.135 63.254 62.100 0.032 0.000 1.141 108 T CB -0.255 68.697 68.868 0.139 0.000 0.868 108 T HN 0.132 nan 8.240 nan 0.000 0.444 109 L N 1.508 122.609 121.223 -0.204 0.000 2.056 109 L HA 0.160 4.498 4.340 -0.003 0.000 0.207 109 L C 2.549 179.291 176.870 -0.214 0.000 1.078 109 L CA 1.931 56.456 54.840 -0.526 0.000 0.749 109 L CB -1.132 40.380 42.059 -0.912 0.000 0.901 109 L HN 0.288 nan 8.230 nan 0.000 0.433 110 G N -1.347 107.405 108.800 -0.079 0.000 2.470 110 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.220 110 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.220 110 G C 1.390 176.304 174.900 0.023 0.000 1.121 110 G CA 0.740 45.859 45.100 0.031 0.000 0.766 110 G HN 0.564 nan 8.290 nan 0.000 0.553 111 E N 0.049 120.240 120.200 -0.016 0.000 2.385 111 E HA -0.000 4.348 4.350 -0.003 0.000 0.194 111 E C 0.725 177.303 176.600 -0.035 0.000 1.013 111 E CA -0.513 55.875 56.400 -0.019 0.000 0.866 111 E CB 0.080 29.768 29.700 -0.019 0.000 0.832 111 E HN 0.286 nan 8.360 nan 0.000 0.500 112 N N 2.541 121.203 118.700 -0.064 0.000 2.374 112 N HA -0.134 4.604 4.740 -0.003 0.000 0.269 112 N C 0.770 176.260 175.510 -0.033 0.000 1.310 112 N CA 0.431 53.406 53.050 -0.124 0.000 0.877 112 N CB 0.885 39.239 38.487 -0.222 0.000 1.096 112 N HN 0.210 nan 8.380 nan 0.000 0.484 113 E N 4.105 124.278 120.200 -0.046 0.000 2.049 113 E HA -0.310 4.038 4.350 -0.003 0.000 0.198 113 E C 1.228 177.833 176.600 0.009 0.000 1.007 113 E CA 1.527 57.919 56.400 -0.014 0.000 0.809 113 E CB -0.190 29.515 29.700 0.010 0.000 0.749 113 E HN 0.784 nan 8.360 nan 0.000 0.450 114 Y N -0.035 120.268 120.300 0.004 0.000 2.145 114 Y HA -0.254 4.294 4.550 -0.003 0.000 0.286 114 Y C 1.986 178.005 175.900 0.198 0.000 1.145 114 Y CA 1.967 60.128 58.100 0.102 0.000 1.148 114 Y CB -0.632 37.966 38.460 0.230 0.000 0.981 114 Y HN 0.179 nan 8.280 nan 0.000 0.507 115 F N 1.198 121.127 119.950 -0.034 0.000 2.126 115 F HA -0.177 4.349 4.527 -0.002 0.000 0.299 115 F C 2.361 178.075 175.800 -0.143 0.000 1.096 115 F CA 1.818 59.762 58.000 -0.093 0.000 1.255 115 F CB -0.450 38.547 39.000 -0.004 0.000 0.997 115 F HN -0.026 nan 8.300 nan 0.000 0.479 116 R N -0.529 119.898 120.500 -0.122 0.000 2.081 116 R HA -0.131 4.207 4.340 -0.003 0.000 0.235 116 R C 2.146 178.289 176.300 -0.263 0.000 1.131 116 R CA 1.689 57.670 56.100 -0.198 0.000 0.960 116 R CB -0.859 29.380 30.300 -0.102 0.000 0.856 116 R HN 0.233 nan 8.270 nan 0.000 0.436 117 V N 0.679 120.414 119.914 -0.299 0.000 2.358 117 V HA -0.233 3.885 4.120 -0.003 0.000 0.246 117 V C 1.932 177.830 176.094 -0.325 0.000 1.047 117 V CA 1.632 63.720 62.300 -0.353 0.000 1.035 117 V CB -0.569 30.926 31.823 -0.547 0.000 0.658 117 V HN 0.202 nan 8.190 nan 0.000 0.452 118 F N 0.111 119.718 119.950 -0.572 0.000 2.102 118 F HA -0.213 4.312 4.527 -0.002 0.000 0.298 118 F C 2.426 177.996 175.800 -0.385 0.000 1.105 118 F CA 1.845 59.545 58.000 -0.501 0.000 1.239 118 F CB -0.149 38.454 39.000 -0.662 0.000 0.991 118 F HN 0.026 nan 8.300 nan 0.000 0.474 119 M N 0.319 119.693 119.600 -0.376 0.000 2.159 119 M HA -0.202 4.276 4.480 -0.003 0.000 0.263 119 M C 2.198 178.309 176.300 -0.315 0.000 1.063 119 M CA 1.638 56.703 55.300 -0.392 0.000 1.110 119 M CB -1.532 30.755 32.600 -0.522 0.000 1.374 119 M HN 0.385 nan 8.290 nan 0.000 0.411 120 E N 0.356 120.392 120.200 -0.272 0.000 2.077 120 E HA -0.252 4.096 4.350 -0.003 0.000 0.193 120 E C 1.829 178.319 176.600 -0.183 0.000 0.989 120 E CA 1.599 57.888 56.400 -0.185 0.000 0.800 120 E CB -0.042 29.580 29.700 -0.130 0.000 0.746 120 E HN 0.439 nan 8.360 nan 0.000 0.452 121 N N 0.069 118.623 118.700 -0.243 0.000 2.188 121 N HA -0.156 4.582 4.740 -0.003 0.000 0.184 121 N C 1.809 177.156 175.510 -0.271 0.000 1.018 121 N CA 0.763 53.671 53.050 -0.236 0.000 0.858 121 N CB -0.217 38.117 38.487 -0.254 0.000 0.989 121 N HN 0.201 nan 8.380 nan 0.000 0.426 122 L N -0.057 120.930 121.223 -0.393 0.000 2.046 122 L HA -0.014 4.325 4.340 -0.003 0.000 0.208 122 L C 1.928 178.750 176.870 -0.080 0.000 1.077 122 L CA 1.595 56.283 54.840 -0.253 0.000 0.747 122 L CB -0.688 41.182 42.059 -0.315 0.000 0.896 122 L HN 0.189 nan 8.230 nan 0.000 0.432 123 M N -0.735 118.797 119.600 -0.113 0.000 2.086 123 M HA -0.154 4.325 4.480 -0.003 0.000 0.261 123 M C 2.192 178.469 176.300 -0.039 0.000 1.067 123 M CA 1.494 56.757 55.300 -0.062 0.000 1.116 123 M CB -0.645 31.905 32.600 -0.083 0.000 1.348 123 M HN 0.042 nan 8.290 nan 0.000 0.407 124 K N 0.258 120.617 120.400 -0.067 0.000 2.026 124 K HA -0.131 4.187 4.320 -0.003 0.000 0.208 124 K C 1.884 178.457 176.600 -0.046 0.000 1.048 124 K CA 1.356 57.609 56.287 -0.057 0.000 0.929 124 K CB -0.179 32.277 32.500 -0.073 0.000 0.713 124 K HN 0.203 nan 8.250 nan 0.000 0.439 125 K N 0.167 120.525 120.400 -0.071 0.000 2.097 125 K HA -0.082 4.236 4.320 -0.003 0.000 0.206 125 K C 2.161 178.831 176.600 0.116 0.000 1.049 125 K CA 1.806 58.036 56.287 -0.095 0.000 0.933 125 K CB -0.683 31.621 32.500 -0.327 0.000 0.717 125 K HN 0.468 nan 8.250 nan 0.000 0.442 126 T N -0.712 113.974 114.554 0.220 0.000 2.777 126 T HA -0.060 4.288 4.350 -0.003 0.000 0.266 126 T C 1.900 176.676 174.700 0.127 0.000 1.040 126 T CA 0.914 63.164 62.100 0.249 0.000 1.141 126 T CB -0.051 68.906 68.868 0.147 0.000 0.868 126 T HN 0.150 nan 8.240 nan 0.000 0.444 127 K N 1.087 121.527 120.400 0.066 0.000 2.097 127 K HA -0.088 4.231 4.320 -0.003 0.000 0.206 127 K C 2.795 179.422 176.600 0.045 0.000 1.049 127 K CA 1.505 57.816 56.287 0.039 0.000 0.933 127 K CB -0.198 32.308 32.500 0.010 0.000 0.717 127 K HN 0.536 nan 8.250 nan 0.000 0.442 128 Q N -0.132 119.689 119.800 0.036 0.000 2.084 128 Q HA -0.122 4.216 4.340 -0.003 0.000 0.202 128 Q C 2.056 178.093 176.000 0.062 0.000 0.978 128 Q CA 1.767 57.582 55.803 0.020 0.000 0.844 128 Q CB -0.167 28.556 28.738 -0.024 0.000 0.898 128 Q HN 0.289 nan 8.270 nan 0.000 0.426 129 T N 1.335 115.965 114.554 0.127 0.000 2.746 129 T HA -0.092 4.256 4.350 -0.003 0.000 0.267 129 T C 1.896 176.759 174.700 0.272 0.000 1.039 129 T CA 0.925 63.153 62.100 0.214 0.000 1.142 129 T CB -0.157 68.904 68.868 0.322 0.000 0.866 129 T HN 0.194 nan 8.240 nan 0.000 0.444 130 I N 1.137 121.814 120.570 0.178 0.000 2.226 130 I HA -0.165 4.003 4.170 -0.003 0.000 0.245 130 I C 2.664 178.869 176.117 0.147 0.000 1.100 130 I CA 0.962 62.347 61.300 0.143 0.000 1.374 130 I CB -0.357 37.677 38.000 0.057 0.000 1.057 130 I HN 0.175 nan 8.210 nan 0.000 0.413 131 S N 0.825 116.580 115.700 0.093 0.000 2.382 131 S HA -0.167 4.301 4.470 -0.003 0.000 0.228 131 S C 1.909 176.541 174.600 0.053 0.000 1.027 131 S CA 1.109 59.343 58.200 0.058 0.000 0.991 131 S CB -0.402 62.813 63.200 0.025 0.000 0.823 131 S HN 0.302 nan 8.310 nan 0.000 0.469 132 L N 0.911 122.167 121.223 0.054 0.000 2.012 132 L HA -0.037 4.301 4.340 -0.003 0.000 0.210 132 L C 1.834 178.662 176.870 -0.070 0.000 1.073 132 L CA 1.790 56.612 54.840 -0.031 0.000 0.748 132 L CB -0.781 41.236 42.059 -0.070 0.000 0.891 132 L HN 0.212 nan 8.230 nan 0.000 0.431 133 F N 0.424 120.351 119.950 -0.037 0.000 2.146 133 F HA -0.204 4.322 4.527 -0.001 0.000 0.298 133 F C 2.465 178.235 175.800 -0.050 0.000 1.096 133 F CA 1.997 59.966 58.000 -0.051 0.000 1.275 133 F CB -0.489 38.497 39.000 -0.023 0.000 1.008 133 F HN 0.198 nan 8.300 nan 0.000 0.480 134 K N 0.203 120.700 120.400 0.162 0.000 2.097 134 K HA -0.162 4.156 4.320 -0.003 0.000 0.205 134 K C 1.534 178.153 176.600 0.030 0.000 1.050 134 K CA 1.975 58.311 56.287 0.083 0.000 0.938 134 K CB -0.412 32.124 32.500 0.061 0.000 0.718 134 K HN 0.211 nan 8.250 nan 0.000 0.442 135 E N 0.458 120.662 120.200 0.006 0.000 2.190 135 E HA 0.039 4.387 4.350 -0.003 0.000 0.191 135 E C 2.059 178.627 176.600 -0.053 0.000 0.978 135 E CA 0.738 57.125 56.400 -0.022 0.000 0.839 135 E CB 0.125 29.809 29.700 -0.026 0.000 0.787 135 E HN 0.547 nan 8.360 nan 0.000 0.473 136 G N 0.858 109.603 108.800 -0.092 0.000 2.448 136 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.218 136 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.218 136 G C 0.354 175.160 174.900 -0.156 0.000 1.135 136 G CA 0.679 45.689 45.100 -0.151 0.000 0.784 136 G HN 0.118 nan 8.290 nan 0.000 0.543 137 K N -0.285 120.046 120.400 -0.115 0.000 1.824 137 K HA -0.294 4.024 4.320 -0.003 0.000 0.120 137 K C 1.920 178.391 176.600 -0.215 0.000 1.268 137 K CA 1.764 57.998 56.287 -0.089 0.000 0.420 137 K CB -0.974 31.506 32.500 -0.033 0.000 0.586 137 K HN 0.372 nan 8.250 nan 0.000 0.907 138 E N 2.319 122.460 120.200 -0.099 0.000 2.265 138 E HA -0.187 4.161 4.350 -0.003 0.000 0.196 138 E C 1.697 178.183 176.600 -0.191 0.000 0.996 138 E CA 1.529 57.892 56.400 -0.062 0.000 0.832 138 E CB -0.259 29.494 29.700 0.088 0.000 0.756 138 E HN 0.406 nan 8.360 nan 0.000 0.491 139 R N -0.227 120.158 120.500 -0.192 0.000 2.193 139 R HA 0.034 4.372 4.340 -0.003 0.000 0.229 139 R C 2.271 178.414 176.300 -0.262 0.000 1.110 139 R CA 1.184 57.181 56.100 -0.170 0.000 0.988 139 R CB -0.256 29.965 30.300 -0.133 0.000 0.871 139 R HN 0.209 nan 8.270 nan 0.000 0.458 140 M N -0.291 119.019 119.600 -0.483 0.000 2.202 140 M HA -0.157 4.321 4.480 -0.003 0.000 0.262 140 M C 1.412 177.501 176.300 -0.352 0.000 1.063 140 M CA 1.648 56.621 55.300 -0.545 0.000 1.097 140 M CB -0.615 31.509 32.600 -0.793 0.000 1.382 140 M HN 0.119 nan 8.290 nan 0.000 0.413 141 Y N 0.166 120.454 120.300 -0.019 0.000 2.517 141 Y HA 0.145 4.694 4.550 -0.002 0.000 0.281 141 Y C 0.580 176.479 175.900 -0.001 0.000 1.125 141 Y CA -0.510 57.594 58.100 0.007 0.000 1.283 141 Y CB -0.831 37.644 38.460 0.025 0.000 1.042 141 Y HN 0.264 nan 8.280 nan 0.000 0.547 142 E N 1.917 122.158 120.200 0.068 0.000 2.003 142 E HA 0.088 4.437 4.350 -0.003 0.000 0.279 142 E C -0.121 176.487 176.600 0.013 0.000 1.132 142 E CA -0.378 56.045 56.400 0.040 0.000 0.888 142 E CB 0.327 30.033 29.700 0.010 0.000 1.056 142 E HN 0.079 nan 8.360 nan 0.000 0.399 143 E N 3.315 123.532 120.200 0.028 0.000 2.467 143 E HA -0.145 4.203 4.350 -0.003 0.000 0.264 143 E C 0.079 176.678 176.600 -0.001 0.000 1.020 143 E CA 0.687 57.096 56.400 0.016 0.000 0.945 143 E CB 0.195 29.909 29.700 0.024 0.000 0.942 143 E HN 0.511 nan 8.360 nan 0.000 0.449 144 N N 0.339 119.035 118.700 -0.007 0.000 2.972 144 N HA -0.207 4.531 4.740 -0.003 0.000 0.225 144 N C -0.649 174.846 175.510 -0.024 0.000 0.883 144 N CA 1.206 54.247 53.050 -0.014 0.000 1.010 144 N CB -2.023 36.457 38.487 -0.013 0.000 1.052 144 N HN 0.565 nan 8.380 nan 0.000 0.598 145 S N 0.132 115.812 115.700 -0.033 0.000 2.603 145 S HA 0.280 4.748 4.470 -0.003 0.000 0.268 145 S C 1.319 175.884 174.600 -0.059 0.000 1.317 145 S CA -0.410 57.762 58.200 -0.047 0.000 1.012 145 S CB 2.063 65.225 63.200 -0.062 0.000 0.926 145 S HN 0.039 nan 8.310 nan 0.000 0.539 146 Q N 0.898 120.661 119.800 -0.062 0.000 2.084 146 Q HA -0.019 4.320 4.340 -0.003 0.000 0.202 146 Q C -0.593 175.353 176.000 -0.091 0.000 0.978 146 Q CA 1.782 57.545 55.803 -0.066 0.000 0.844 146 Q CB -1.969 26.732 28.738 -0.060 0.000 0.898 146 Q HN 0.638 nan 8.270 nan 0.000 0.426 147 P HA -0.139 nan 4.420 nan 0.000 0.215 147 P C 1.222 178.413 177.300 -0.182 0.000 1.153 147 P CA 1.367 64.368 63.100 -0.165 0.000 0.853 147 P CB -0.032 31.545 31.700 -0.205 0.000 0.788 148 R N 0.182 120.590 120.500 -0.152 0.000 2.075 148 R HA -0.113 4.225 4.340 -0.003 0.000 0.232 148 R C 2.296 178.552 176.300 -0.074 0.000 1.126 148 R CA 1.560 57.587 56.100 -0.121 0.000 0.963 148 R CB -1.160 29.093 30.300 -0.077 0.000 0.858 148 R HN -0.120 nan 8.270 nan 0.000 0.435 149 R N 0.803 121.266 120.500 -0.061 0.000 2.081 149 R HA -0.023 4.315 4.340 -0.003 0.000 0.235 149 R C 1.492 177.763 176.300 -0.048 0.000 1.131 149 R CA 2.008 58.085 56.100 -0.039 0.000 0.960 149 R CB -0.753 29.525 30.300 -0.037 0.000 0.856 149 R HN 0.326 nan 8.270 nan 0.000 0.436 150 N N 0.438 119.092 118.700 -0.076 0.000 2.166 150 N HA -0.156 4.583 4.740 -0.003 0.000 0.186 150 N C 1.539 177.007 175.510 -0.071 0.000 1.019 150 N CA 1.289 54.288 53.050 -0.087 0.000 0.856 150 N CB -0.401 38.024 38.487 -0.103 0.000 0.993 150 N HN 0.219 nan 8.380 nan 0.000 0.426 151 L N 1.270 122.447 121.223 -0.075 0.000 2.083 151 L HA -0.068 4.270 4.340 -0.003 0.000 0.209 151 L C 1.918 178.808 176.870 0.034 0.000 1.083 151 L CA 1.657 56.482 54.840 -0.026 0.000 0.752 151 L CB -1.101 40.913 42.059 -0.074 0.000 0.899 151 L HN 0.061 nan 8.230 nan 0.000 0.433 152 T N -0.450 114.118 114.554 0.023 0.000 2.708 152 T HA -0.246 4.102 4.350 -0.003 0.000 0.266 152 T C 1.876 176.611 174.700 0.058 0.000 1.037 152 T CA 1.826 63.959 62.100 0.056 0.000 1.146 152 T CB -0.216 68.682 68.868 0.051 0.000 0.865 152 T HN 0.350 nan 8.240 nan 0.000 0.435 153 K N 0.540 120.951 120.400 0.018 0.000 2.057 153 K HA -0.057 4.261 4.320 -0.003 0.000 0.207 153 K C 2.150 178.727 176.600 -0.038 0.000 1.049 153 K CA 0.938 57.222 56.287 -0.005 0.000 0.931 153 K CB -0.207 32.220 32.500 -0.121 0.000 0.714 153 K HN 0.147 nan 8.250 nan 0.000 0.440 154 L N 1.180 122.370 121.223 -0.056 0.000 2.083 154 L HA -0.142 4.196 4.340 -0.003 0.000 0.209 154 L C 2.290 179.171 176.870 0.019 0.000 1.083 154 L CA 1.562 56.342 54.840 -0.101 0.000 0.752 154 L CB -1.151 40.891 42.059 -0.028 0.000 0.899 154 L HN 0.243 nan 8.230 nan 0.000 0.433 155 S N 0.022 115.813 115.700 0.152 0.000 2.368 155 S HA -0.147 4.321 4.470 -0.003 0.000 0.225 155 S C 1.947 176.624 174.600 0.129 0.000 1.030 155 S CA 0.899 59.237 58.200 0.230 0.000 0.999 155 S CB -0.158 63.147 63.200 0.175 0.000 0.844 155 S HN 0.207 nan 8.310 nan 0.000 0.459 156 L N 1.456 122.704 121.223 0.042 0.000 2.046 156 L HA -0.005 4.334 4.340 -0.003 0.000 0.208 156 L C 2.097 178.790 176.870 -0.295 0.000 1.077 156 L CA 1.381 56.151 54.840 -0.115 0.000 0.747 156 L CB -0.821 41.260 42.059 0.037 0.000 0.896 156 L HN 0.300 nan 8.230 nan 0.000 0.432 157 I N -1.684 118.835 120.570 -0.084 0.000 2.208 157 I HA -0.332 3.836 4.170 -0.003 0.000 0.245 157 I C 2.305 178.385 176.117 -0.062 0.000 1.097 157 I CA 1.285 62.551 61.300 -0.056 0.000 1.363 157 I CB -0.379 37.513 38.000 -0.179 0.000 1.051 157 I HN 0.117 nan 8.210 nan 0.000 0.413 158 F N 0.507 120.469 119.950 0.020 0.000 2.171 158 F HA -0.236 4.290 4.527 -0.002 0.000 0.300 158 F C 2.941 178.781 175.800 0.067 0.000 1.090 158 F CA 1.653 59.680 58.000 0.045 0.000 1.293 158 F CB -0.950 38.069 39.000 0.033 0.000 1.013 158 F HN 0.012 nan 8.300 nan 0.000 0.486 159 S N -0.973 114.834 115.700 0.178 0.000 2.356 159 S HA -0.200 4.269 4.470 -0.003 0.000 0.223 159 S C 2.147 176.871 174.600 0.208 0.000 1.032 159 S CA 1.365 59.643 58.200 0.131 0.000 1.005 159 S CB -0.370 62.847 63.200 0.030 0.000 0.867 159 S HN 0.370 nan 8.310 nan 0.000 0.449 160 H N 1.069 120.264 119.070 0.207 0.000 2.387 160 H HA 0.044 4.598 4.556 -0.003 0.000 0.299 160 H C 2.181 177.645 175.328 0.227 0.000 1.090 160 H CA 1.551 57.733 56.048 0.223 0.000 1.332 160 H CB -0.700 29.195 29.762 0.221 0.000 1.386 160 H HN 0.466 nan 8.280 nan 0.000 0.516 161 M N -0.376 119.434 119.600 0.350 0.000 2.117 161 M HA -0.134 4.344 4.480 -0.003 0.000 0.262 161 M C 2.331 178.873 176.300 0.403 0.000 1.065 161 M CA 1.149 56.680 55.300 0.386 0.000 1.114 161 M CB -0.246 32.537 32.600 0.306 0.000 1.361 161 M HN 0.139 nan 8.290 nan 0.000 0.408 162 L N 0.721 122.126 121.223 0.303 0.000 2.056 162 L HA -0.046 4.293 4.340 -0.003 0.000 0.207 162 L C 2.547 179.433 176.870 0.027 0.000 1.078 162 L CA 2.037 56.985 54.840 0.180 0.000 0.749 162 L CB -0.917 41.235 42.059 0.156 0.000 0.901 162 L HN 0.196 nan 8.230 nan 0.000 0.433 163 A N -0.844 122.016 122.820 0.067 0.000 1.908 163 A HA -0.274 4.045 4.320 -0.003 0.000 0.218 163 A C 2.341 179.646 177.584 -0.464 0.000 1.181 163 A CA 1.867 53.900 52.037 -0.007 0.000 0.627 163 A CB -0.742 18.410 19.000 0.253 0.000 0.818 163 A HN 0.619 nan 8.150 nan 0.000 0.445 164 E N -0.626 119.210 120.200 -0.607 0.000 2.051 164 E HA -0.205 4.143 4.350 -0.003 0.000 0.192 164 E C 1.949 178.227 176.600 -0.537 0.000 0.991 164 E CA 1.358 57.076 56.400 -1.136 0.000 0.799 164 E CB -0.209 29.313 29.700 -0.297 0.000 0.748 164 E HN 0.443 nan 8.360 nan 0.000 0.449 165 L N 1.551 122.661 121.223 -0.188 0.000 2.042 165 L HA -0.200 4.138 4.340 -0.003 0.000 0.210 165 L C 2.072 178.892 176.870 -0.084 0.000 1.076 165 L CA 1.904 56.661 54.840 -0.138 0.000 0.749 165 L CB -0.200 41.650 42.059 -0.349 0.000 0.893 165 L HN -0.013 nan 8.230 nan 0.000 0.432 166 K N -0.988 119.252 120.400 -0.267 0.000 2.217 166 K HA -0.020 4.298 4.320 -0.003 0.000 0.202 166 K C 1.957 178.518 176.600 -0.066 0.000 1.051 166 K CA 0.892 57.024 56.287 -0.259 0.000 0.952 166 K CB -0.459 31.848 32.500 -0.321 0.000 0.736 166 K HN 0.550 nan 8.250 nan 0.000 0.453 167 G N 1.265 109.971 108.800 -0.158 0.000 2.403 167 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.216 167 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.216 167 G C 1.380 176.321 174.900 0.068 0.000 1.154 167 G CA 0.320 45.449 45.100 0.049 0.000 0.784 167 G HN 0.051 nan 8.290 nan 0.000 0.538 168 I N -0.477 120.006 120.570 -0.145 0.000 2.703 168 I HA 0.227 4.396 4.170 -0.003 0.000 0.259 168 I C 0.522 176.459 176.117 -0.301 0.000 1.151 168 I CA 0.375 61.501 61.300 -0.290 0.000 1.470 168 I CB -0.609 37.039 38.000 -0.585 0.000 1.112 168 I HN 0.021 nan 8.210 nan 0.000 0.437 169 F N 3.334 123.295 119.950 0.018 0.000 2.664 169 F HA 0.323 4.848 4.527 -0.003 0.000 0.322 169 F C -2.091 173.821 175.800 0.187 0.000 1.324 169 F CA -2.159 55.924 58.000 0.138 0.000 1.154 169 F CB 0.187 39.330 39.000 0.239 0.000 1.236 169 F HN -0.099 nan 8.300 nan 0.000 0.532 170 P HA 0.035 nan 4.420 nan 0.000 0.271 170 P C 0.376 177.781 177.300 0.175 0.000 1.220 170 P CA 0.644 63.850 63.100 0.176 0.000 0.768 170 P CB 1.574 33.316 31.700 0.071 0.000 0.848 171 S N 2.268 118.089 115.700 0.202 0.000 3.127 171 S HA -0.198 4.270 4.470 -0.003 0.000 0.281 171 S C 1.210 175.846 174.600 0.059 0.000 1.293 171 S CA 1.665 59.928 58.200 0.106 0.000 1.156 171 S CB -1.974 61.261 63.200 0.058 0.000 1.389 171 S HN 1.055 nan 8.310 nan 0.000 0.672 172 G N -0.803 108.054 108.800 0.095 0.000 2.234 172 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.235 172 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.235 172 G C -0.187 174.920 174.900 0.346 0.000 0.997 172 G CA 0.212 45.357 45.100 0.074 0.000 0.623 172 G HN 1.004 nan 8.290 nan 0.000 0.514 173 L N 1.175 122.572 121.223 0.291 0.000 2.325 173 L HA 0.810 5.148 4.340 -0.003 0.000 0.279 173 L C 0.256 177.271 176.870 0.241 0.000 1.054 173 L CA -1.464 53.561 54.840 0.308 0.000 0.804 173 L CB 0.788 42.884 42.059 0.063 0.000 1.200 173 L HN 0.198 nan 8.230 nan 0.000 0.436 174 F N 4.272 124.267 119.950 0.076 0.000 2.557 174 F HA 0.152 4.677 4.527 -0.003 0.000 0.384 174 F C 0.680 176.313 175.800 -0.278 0.000 1.057 174 F CA 0.512 58.190 58.000 -0.537 0.000 1.169 174 F CB 0.320 39.118 39.000 -0.337 0.000 1.070 174 F HN 0.555 nan 8.300 nan 0.000 0.554 175 Q N 4.738 123.907 119.800 -1.053 0.000 2.110 175 Q HA 0.175 4.513 4.340 -0.003 0.000 0.232 175 Q C 1.740 177.238 176.000 -0.837 0.000 0.810 175 Q CA 0.465 55.827 55.803 -0.734 0.000 1.083 175 Q CB 0.984 29.522 28.738 -0.334 0.000 1.193 175 Q HN 0.982 nan 8.270 nan 0.000 0.471 176 G N 2.338 110.169 108.800 -1.614 0.000 2.442 176 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.219 176 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.219 176 G C 1.124 175.833 174.900 -0.318 0.000 1.141 176 G CA 1.234 45.836 45.100 -0.829 0.000 0.763 176 G HN 0.450 nan 8.290 nan 0.000 0.554 177 D N 0.657 120.876 120.400 -0.302 0.000 2.309 177 D HA -0.125 4.513 4.640 -0.003 0.000 0.212 177 D C 1.823 178.124 176.300 0.001 0.000 0.968 177 D CA 1.591 55.593 54.000 0.003 0.000 0.882 177 D CB -0.698 40.157 40.800 0.093 0.000 0.918 177 D HN 0.452 nan 8.370 nan 0.000 0.503 178 T N -3.273 111.238 114.554 -0.073 0.000 3.182 178 T HA 0.193 4.542 4.350 -0.003 0.000 0.277 178 T C 0.203 174.884 174.700 -0.032 0.000 1.013 178 T CA -0.919 61.157 62.100 -0.040 0.000 0.900 178 T CB -1.035 67.790 68.868 -0.071 0.000 1.098 178 T HN 0.005 nan 8.240 nan 0.000 0.543 179 F N 3.371 123.232 119.950 -0.149 0.000 2.607 179 F HA 0.302 4.828 4.527 -0.003 0.000 0.374 179 F C 0.645 176.394 175.800 -0.085 0.000 1.104 179 F CA -0.430 57.489 58.000 -0.134 0.000 1.296 179 F CB 0.500 39.403 39.000 -0.162 0.000 1.085 179 F HN 0.029 nan 8.300 nan 0.000 0.584 180 R N 7.589 127.625 120.500 -0.774 0.000 2.280 180 R HA 0.352 4.690 4.340 -0.003 0.000 0.326 180 R C -0.497 175.527 176.300 -0.460 0.000 1.080 180 R CA -0.575 55.245 56.100 -0.468 0.000 1.002 180 R CB 0.403 30.488 30.300 -0.358 0.000 1.136 180 R HN 0.627 nan 8.270 nan 0.000 0.509 181 I N 2.108 122.626 120.570 -0.086 0.000 2.683 181 I HA -0.135 4.034 4.170 -0.003 0.000 0.286 181 I C 1.547 177.644 176.117 -0.034 0.000 1.175 181 I CA 0.445 61.778 61.300 0.056 0.000 1.429 181 I CB 1.146 39.268 38.000 0.203 0.000 1.371 181 I HN 0.655 nan 8.210 nan 0.000 0.569 182 T N 4.681 119.206 114.554 -0.049 0.000 2.622 182 T HA -0.100 4.248 4.350 -0.003 0.000 0.266 182 T C 0.773 175.454 174.700 -0.032 0.000 1.047 182 T CA 1.073 63.136 62.100 -0.063 0.000 1.159 182 T CB -0.037 68.787 68.868 -0.074 0.000 0.863 182 T HN 0.381 nan 8.240 nan 0.000 0.422 183 K N 1.826 122.216 120.400 -0.015 0.000 2.312 183 K HA 0.525 4.843 4.320 -0.003 0.000 0.287 183 K C 1.217 177.817 176.600 0.000 0.000 1.062 183 K CA -0.135 56.155 56.287 0.005 0.000 0.934 183 K CB 0.905 33.425 32.500 0.034 0.000 1.027 183 K HN 0.183 nan 8.250 nan 0.000 0.478 184 A N 3.976 126.797 122.820 0.002 0.000 1.884 184 A HA -0.249 4.069 4.320 -0.003 0.000 0.219 184 A C 1.488 179.047 177.584 -0.042 0.000 1.197 184 A CA 1.923 53.957 52.037 -0.005 0.000 0.637 184 A CB -0.242 18.762 19.000 0.006 0.000 0.827 184 A HN 0.751 nan 8.150 nan 0.000 0.450 185 D N -0.138 120.219 120.400 -0.073 0.000 2.117 185 D HA -0.080 4.558 4.640 -0.003 0.000 0.197 185 D C 2.255 178.194 176.300 -0.601 0.000 0.987 185 D CA 1.542 55.397 54.000 -0.242 0.000 0.829 185 D CB -0.459 40.261 40.800 -0.132 0.000 0.961 185 D HN 0.473 nan 8.370 nan 0.000 0.460 186 A N 1.354 123.881 122.820 -0.488 0.000 1.902 186 A HA -0.046 4.272 4.320 -0.003 0.000 0.217 186 A C 2.376 180.047 177.584 0.146 0.000 1.181 186 A CA 2.158 53.952 52.037 -0.406 0.000 0.623 186 A CB -0.674 18.266 19.000 -0.101 0.000 0.818 186 A HN 0.240 nan 8.150 nan 0.000 0.443 187 A N -0.367 122.524 122.820 0.119 0.000 1.908 187 A HA -0.184 4.134 4.320 -0.003 0.000 0.218 187 A C 1.968 179.644 177.584 0.153 0.000 1.181 187 A CA 1.666 53.819 52.037 0.194 0.000 0.627 187 A CB -0.484 18.575 19.000 0.099 0.000 0.818 187 A HN 0.540 nan 8.150 nan 0.000 0.445 188 E N -1.122 119.102 120.200 0.040 0.000 2.077 188 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 188 E C 1.810 178.417 176.600 0.013 0.000 0.989 188 E CA 1.378 57.787 56.400 0.015 0.000 0.800 188 E CB -0.392 29.298 29.700 -0.016 0.000 0.746 188 E HN 0.744 nan 8.360 nan 0.000 0.452 189 F N 0.844 120.719 119.950 -0.125 0.000 2.102 189 F HA -0.224 4.301 4.527 -0.003 0.000 0.298 189 F C 2.298 178.055 175.800 -0.073 0.000 1.105 189 F CA 1.558 59.505 58.000 -0.087 0.000 1.239 189 F CB -0.285 38.659 39.000 -0.094 0.000 0.991 189 F HN 0.116 nan 8.300 nan 0.000 0.474 190 W N 2.251 123.429 121.300 -0.203 0.000 2.358 190 W HA -0.230 4.428 4.660 -0.004 0.000 0.303 190 W C 2.605 178.980 176.519 -0.240 0.000 1.208 190 W CA 2.163 59.343 57.345 -0.275 0.000 1.274 190 W CB -0.662 28.765 29.460 -0.055 0.000 1.138 190 W HN 0.137 nan 8.180 nan 0.000 0.515 191 R N 0.951 121.490 120.500 0.064 0.000 2.073 191 R HA -0.186 4.152 4.340 -0.003 0.000 0.234 191 R C 2.387 178.569 176.300 -0.198 0.000 1.134 191 R CA 2.119 58.219 56.100 -0.001 0.000 0.952 191 R CB -0.426 29.901 30.300 0.045 0.000 0.850 191 R HN 0.038 nan 8.270 nan 0.000 0.433 192 K N -0.178 120.053 120.400 -0.282 0.000 2.026 192 K HA -0.116 4.202 4.320 -0.003 0.000 0.208 192 K C 2.126 178.408 176.600 -0.530 0.000 1.048 192 K CA 1.588 57.675 56.287 -0.334 0.000 0.929 192 K CB -0.153 32.171 32.500 -0.292 0.000 0.713 192 K HN 0.269 nan 8.250 nan 0.000 0.439 193 A N 0.303 122.562 122.820 -0.937 0.000 1.898 193 A HA -0.035 4.284 4.320 -0.003 0.000 0.214 193 A C 1.266 178.056 177.584 -1.323 0.000 1.183 193 A CA 1.134 52.364 52.037 -1.344 0.000 0.622 193 A CB -0.109 17.561 19.000 -2.217 0.000 0.824 193 A HN 0.262 nan 8.150 nan 0.000 0.444 194 F N -1.446 118.103 119.950 -0.669 0.000 2.781 194 F HA 0.440 4.965 4.527 -0.003 0.000 0.322 194 F C 1.643 177.268 175.800 -0.291 0.000 1.108 194 F CA -0.276 57.387 58.000 -0.562 0.000 1.179 194 F CB -0.277 38.135 39.000 -0.981 0.000 1.072 194 F HN 0.420 nan 8.300 nan 0.000 0.545 195 G N 1.527 110.263 108.800 -0.107 0.000 2.629 195 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.313 195 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.313 195 G C 0.922 175.919 174.900 0.162 0.000 1.217 195 G CA 0.730 45.842 45.100 0.019 0.000 0.994 195 G HN 0.405 nan 8.290 nan 0.000 0.549 196 E N 1.254 121.559 120.200 0.174 0.000 2.465 196 E HA 0.163 4.512 4.350 -0.003 0.000 0.195 196 E C 0.562 177.339 176.600 0.297 0.000 1.028 196 E CA -0.209 56.330 56.400 0.232 0.000 0.899 196 E CB 0.231 30.025 29.700 0.156 0.000 1.032 196 E HN 0.412 nan 8.360 nan 0.000 0.468 197 K N 0.675 121.265 120.400 0.318 0.000 2.485 197 K HA 0.026 4.344 4.320 -0.003 0.000 0.277 197 K C 0.825 177.704 176.600 0.464 0.000 0.990 197 K CA 0.371 56.852 56.287 0.322 0.000 0.994 197 K CB 0.750 33.374 32.500 0.208 0.000 0.906 197 K HN -0.082 nan 8.250 nan 0.000 0.488 198 T N 1.749 116.506 114.554 0.339 0.000 3.040 198 T HA 0.145 4.494 4.350 -0.003 0.000 0.252 198 T C 0.434 175.287 174.700 0.255 0.000 1.064 198 T CA 0.323 62.566 62.100 0.238 0.000 1.110 198 T CB 0.092 69.094 68.868 0.223 0.000 0.921 198 T HN 0.500 nan 8.240 nan 0.000 0.480 199 I N 1.540 122.286 120.570 0.294 0.000 2.752 199 I HA 0.550 4.718 4.170 -0.003 0.000 0.295 199 I C -1.937 174.275 176.117 0.159 0.000 1.219 199 I CA -1.183 60.273 61.300 0.262 0.000 1.030 199 I CB 2.109 40.252 38.000 0.240 0.000 1.259 199 I HN -0.068 nan 8.210 nan 0.000 0.423 200 V N 3.283 123.287 119.914 0.149 0.000 3.049 200 V HA 0.729 4.848 4.120 -0.003 0.000 0.309 200 V C -2.916 173.333 176.094 0.259 0.000 1.148 200 V CA -2.226 60.102 62.300 0.046 0.000 0.990 200 V CB 1.562 33.112 31.823 -0.455 0.000 1.039 200 V HN 0.530 nan 8.190 nan 0.000 0.430 201 P HA 0.037 nan 4.420 nan 0.000 0.269 201 P C 0.547 177.912 177.300 0.109 0.000 1.209 201 P CA 0.003 63.170 63.100 0.111 0.000 0.776 201 P CB 0.425 32.151 31.700 0.044 0.000 0.876 202 W N 3.471 124.742 121.300 -0.048 0.000 2.318 202 W HA -0.289 4.371 4.660 -0.001 0.000 0.313 202 W C 0.951 177.537 176.519 0.112 0.000 1.221 202 W CA 1.601 58.976 57.345 0.049 0.000 1.266 202 W CB -0.453 28.998 29.460 -0.015 0.000 1.150 202 W HN 0.248 nan 8.180 nan 0.000 0.496 203 K N 0.700 120.991 120.400 -0.182 0.000 2.044 203 K HA -0.232 4.086 4.320 -0.003 0.000 0.210 203 K C 2.417 178.876 176.600 -0.235 0.000 1.049 203 K CA 2.224 58.359 56.287 -0.253 0.000 0.927 203 K CB -1.320 31.147 32.500 -0.055 0.000 0.713 203 K HN 0.088 nan 8.250 nan 0.000 0.443 204 S N -0.416 115.225 115.700 -0.099 0.000 2.368 204 S HA -0.131 4.337 4.470 -0.003 0.000 0.225 204 S C 1.817 176.436 174.600 0.031 0.000 1.030 204 S CA 0.932 59.123 58.200 -0.014 0.000 0.999 204 S CB -0.407 62.817 63.200 0.039 0.000 0.844 204 S HN 0.335 nan 8.310 nan 0.000 0.459 205 F N 3.060 122.907 119.950 -0.172 0.000 2.102 205 F HA 0.019 4.544 4.527 -0.004 0.000 0.298 205 F C 2.534 178.218 175.800 -0.193 0.000 1.105 205 F CA 1.911 59.869 58.000 -0.070 0.000 1.239 205 F CB -0.556 38.372 39.000 -0.119 0.000 0.991 205 F HN 0.114 nan 8.300 nan 0.000 0.474 206 R N 0.629 120.737 120.500 -0.654 0.000 2.083 206 R HA -0.216 4.122 4.340 -0.003 0.000 0.237 206 R C 2.132 178.228 176.300 -0.341 0.000 1.137 206 R CA 2.311 58.000 56.100 -0.684 0.000 0.951 206 R CB -0.720 29.040 30.300 -0.900 0.000 0.851 206 R HN 0.472 nan 8.270 nan 0.000 0.434 207 Q N -0.292 119.356 119.800 -0.254 0.000 2.061 207 Q HA -0.138 4.201 4.340 -0.003 0.000 0.204 207 Q C 2.208 178.168 176.000 -0.067 0.000 0.984 207 Q CA 1.895 57.623 55.803 -0.125 0.000 0.846 207 Q CB -0.211 28.468 28.738 -0.098 0.000 0.902 207 Q HN 0.463 nan 8.270 nan 0.000 0.421 208 A N 0.881 123.645 122.820 -0.094 0.000 1.877 208 A HA -0.175 4.143 4.320 -0.003 0.000 0.216 208 A C 2.069 179.704 177.584 0.084 0.000 1.186 208 A CA 1.227 53.219 52.037 -0.075 0.000 0.620 208 A CB -0.636 18.230 19.000 -0.224 0.000 0.822 208 A HN 0.335 nan 8.150 nan 0.000 0.443 209 L N -0.688 120.484 121.223 -0.085 0.000 2.046 209 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 209 L C 2.376 179.201 176.870 -0.076 0.000 1.077 209 L CA 2.540 57.265 54.840 -0.192 0.000 0.747 209 L CB -0.790 40.959 42.059 -0.516 0.000 0.896 209 L HN 0.649 nan 8.230 nan 0.000 0.432 210 H N -0.485 118.507 119.070 -0.129 0.000 2.426 210 H HA -0.159 4.395 4.556 -0.003 0.000 0.298 210 H C 1.702 177.004 175.328 -0.044 0.000 1.107 210 H CA 1.655 57.662 56.048 -0.070 0.000 1.298 210 H CB 0.370 30.093 29.762 -0.067 0.000 1.377 210 H HN 0.435 nan 8.280 nan 0.000 0.519 211 E N 0.160 120.340 120.200 -0.033 0.000 2.204 211 E HA -0.087 4.261 4.350 -0.003 0.000 0.195 211 E C 2.315 178.852 176.600 -0.107 0.000 0.990 211 E CA 0.770 57.130 56.400 -0.068 0.000 0.821 211 E CB 0.148 29.848 29.700 -0.001 0.000 0.750 211 E HN 0.396 nan 8.360 nan 0.000 0.477 212 V N -0.344 119.507 119.914 -0.105 0.000 3.048 212 V HA 0.004 4.122 4.120 -0.003 0.000 0.241 212 V C 0.485 176.301 176.094 -0.464 0.000 1.129 212 V CA 0.491 62.663 62.300 -0.212 0.000 1.128 212 V CB 0.141 31.910 31.823 -0.091 0.000 0.849 212 V HN 0.156 nan 8.190 nan 0.000 0.475 213 H N 0.478 119.422 119.070 -0.210 0.000 2.675 213 H HA 0.358 4.912 4.556 -0.003 0.000 0.258 213 H C -2.708 172.503 175.328 -0.195 0.000 1.271 213 H CA -2.555 53.355 56.048 -0.231 0.000 1.462 213 H CB 0.953 30.521 29.762 -0.324 0.000 1.467 213 H HN 0.237 nan 8.280 nan 0.000 0.501 214 P HA -0.034 nan 4.420 nan 0.000 0.261 214 P C 0.220 177.575 177.300 0.091 0.000 1.173 214 P CA 0.554 63.517 63.100 -0.228 0.000 0.760 214 P CB 0.689 32.268 31.700 -0.202 0.000 0.783 215 I N 2.363 123.153 120.570 0.367 0.000 2.336 215 I HA 0.093 4.261 4.170 -0.003 0.000 0.292 215 I C 1.315 177.585 176.117 0.254 0.000 0.991 215 I CA 0.062 61.540 61.300 0.296 0.000 1.227 215 I CB 1.263 39.422 38.000 0.266 0.000 1.366 215 I HN 0.298 nan 8.210 nan 0.000 0.466 216 S N 2.990 118.802 115.700 0.186 0.000 2.428 216 S HA -0.018 4.450 4.470 -0.003 0.000 0.230 216 S C 0.606 175.273 174.600 0.112 0.000 1.014 216 S CA 0.631 58.915 58.200 0.140 0.000 0.957 216 S CB -0.034 63.231 63.200 0.109 0.000 0.784 216 S HN 0.866 nan 8.310 nan 0.000 0.499 217 S N -1.614 114.157 115.700 0.118 0.000 2.615 217 S HA 0.624 5.092 4.470 -0.003 0.000 0.269 217 S C 0.888 175.550 174.600 0.103 0.000 1.161 217 S CA -0.309 57.946 58.200 0.092 0.000 0.817 217 S CB 0.945 64.194 63.200 0.082 0.000 1.131 217 S HN 0.089 nan 8.310 nan 0.000 0.467 218 G N 0.430 109.279 108.800 0.082 0.000 2.418 218 G HA2 -0.018 3.941 3.960 -0.003 0.000 0.217 218 G HA3 -0.018 3.941 3.960 -0.003 0.000 0.217 218 G C 1.133 176.100 174.900 0.111 0.000 1.158 218 G CA 0.794 45.949 45.100 0.092 0.000 0.771 218 G HN 0.637 nan 8.290 nan 0.000 0.545 219 L N 0.049 121.328 121.223 0.095 0.000 2.083 219 L HA -0.044 4.294 4.340 -0.003 0.000 0.209 219 L C 2.766 179.722 176.870 0.144 0.000 1.083 219 L CA 1.358 56.256 54.840 0.097 0.000 0.752 219 L CB -0.304 41.797 42.059 0.070 0.000 0.899 219 L HN 0.355 nan 8.230 nan 0.000 0.433 220 E N 0.336 120.640 120.200 0.172 0.000 2.077 220 E HA -0.244 4.104 4.350 -0.003 0.000 0.193 220 E C 2.227 179.034 176.600 0.345 0.000 0.989 220 E CA 1.133 57.698 56.400 0.275 0.000 0.800 220 E CB 0.030 29.891 29.700 0.268 0.000 0.746 220 E HN 0.462 nan 8.360 nan 0.000 0.452 221 A N 0.989 123.972 122.820 0.270 0.000 1.908 221 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 221 A C 2.143 179.879 177.584 0.253 0.000 1.181 221 A CA 1.631 53.866 52.037 0.331 0.000 0.627 221 A CB -0.393 18.809 19.000 0.336 0.000 0.818 221 A HN 0.273 nan 8.150 nan 0.000 0.445 222 M N -0.501 119.190 119.600 0.150 0.000 2.175 222 M HA -0.058 4.421 4.480 -0.003 0.000 0.264 222 M C 2.484 178.809 176.300 0.042 0.000 1.063 222 M CA 1.453 56.765 55.300 0.020 0.000 1.119 222 M CB -1.579 31.039 32.600 0.030 0.000 1.377 222 M HN 0.486 nan 8.290 nan 0.000 0.415 223 A N 0.112 123.045 122.820 0.189 0.000 1.933 223 A HA -0.141 4.177 4.320 -0.003 0.000 0.218 223 A C 2.226 180.064 177.584 0.423 0.000 1.175 223 A CA 1.252 53.479 52.037 0.316 0.000 0.628 223 A CB -0.837 18.386 19.000 0.371 0.000 0.814 223 A HN 0.403 nan 8.150 nan 0.000 0.444 224 L N 0.100 121.500 121.223 0.294 0.000 1.994 224 L HA -0.132 4.207 4.340 -0.003 0.000 0.208 224 L C 2.316 179.038 176.870 -0.247 0.000 1.071 224 L CA 2.668 57.379 54.840 -0.214 0.000 0.745 224 L CB -0.636 41.236 42.059 -0.311 0.000 0.892 224 L HN 0.464 nan 8.230 nan 0.000 0.431 225 K N -0.712 119.422 120.400 -0.443 0.000 2.063 225 K HA -0.216 4.102 4.320 -0.003 0.000 0.208 225 K C 2.199 178.584 176.600 -0.359 0.000 1.048 225 K CA 1.860 57.606 56.287 -0.900 0.000 0.928 225 K CB -0.272 31.285 32.500 -1.571 0.000 0.713 225 K HN 0.618 nan 8.250 nan 0.000 0.442 226 S N -0.484 115.128 115.700 -0.147 0.000 2.399 226 S HA -0.133 4.335 4.470 -0.003 0.000 0.231 226 S C 1.870 176.599 174.600 0.216 0.000 1.022 226 S CA 1.778 60.013 58.200 0.058 0.000 0.983 226 S CB -0.607 62.669 63.200 0.126 0.000 0.803 226 S HN 0.344 nan 8.310 nan 0.000 0.480 227 T N 2.551 117.225 114.554 0.200 0.000 2.809 227 T HA 0.235 4.584 4.350 -0.003 0.000 0.260 227 T C 1.778 176.590 174.700 0.187 0.000 1.039 227 T CA 1.382 63.662 62.100 0.300 0.000 1.141 227 T CB -0.366 68.778 68.868 0.460 0.000 0.869 227 T HN 0.473 nan 8.240 nan 0.000 0.437 228 I N 0.840 121.390 120.570 -0.033 0.000 2.584 228 I HA 0.031 4.199 4.170 -0.003 0.000 0.255 228 I C 1.121 177.238 176.117 -0.001 0.000 1.145 228 I CA 0.536 61.787 61.300 -0.081 0.000 1.462 228 I CB -0.172 37.602 38.000 -0.377 0.000 1.102 228 I HN 0.037 nan 8.210 nan 0.000 0.433 229 D N 1.765 122.167 120.400 0.003 0.000 2.671 229 D HA 0.050 4.688 4.640 -0.003 0.000 0.228 229 D C 1.159 177.571 176.300 0.186 0.000 1.102 229 D CA 0.095 54.133 54.000 0.063 0.000 1.044 229 D CB 0.300 41.087 40.800 -0.021 0.000 1.113 229 D HN 0.009 nan 8.370 nan 0.000 0.480 230 L N 1.223 122.557 121.223 0.185 0.000 2.131 230 L HA -0.105 4.233 4.340 -0.003 0.000 0.210 230 L C 2.609 179.710 176.870 0.384 0.000 1.092 230 L CA 1.549 56.554 54.840 0.275 0.000 0.759 230 L CB -1.040 41.012 42.059 -0.010 0.000 0.903 230 L HN 0.409 nan 8.230 nan 0.000 0.435 231 T N -6.077 108.632 114.554 0.259 0.000 3.129 231 T HA -0.019 4.329 4.350 -0.003 0.000 0.251 231 T C 1.005 175.756 174.700 0.085 0.000 1.117 231 T CA 0.225 62.438 62.100 0.188 0.000 1.034 231 T CB -0.993 67.983 68.868 0.180 0.000 0.968 231 T HN 0.261 nan 8.240 nan 0.000 0.526 232 C N 3.472 122.831 119.300 0.099 0.000 4.056 232 C HA -0.113 4.345 4.460 -0.003 0.000 0.302 232 C C 1.124 176.108 174.990 -0.010 0.000 1.356 232 C CA 0.634 59.658 59.018 0.010 0.000 2.074 232 C CB -2.886 24.811 27.740 -0.071 0.000 1.328 232 C HN 0.956 nan 8.230 nan 0.000 0.684 233 N N -1.118 117.610 118.700 0.047 0.000 2.170 233 N HA 0.131 4.870 4.740 -0.003 0.000 0.222 233 N C 0.164 175.722 175.510 0.081 0.000 1.218 233 N CA 0.589 53.690 53.050 0.084 0.000 0.889 233 N CB 0.106 38.686 38.487 0.155 0.000 1.083 233 N HN 0.569 nan 8.380 nan 0.000 0.520 234 D N -1.021 119.376 120.400 -0.006 0.000 3.079 234 D HA -0.213 4.425 4.640 -0.003 0.000 0.214 234 D C -1.057 175.150 176.300 -0.155 0.000 1.145 234 D CA 1.025 54.962 54.000 -0.104 0.000 0.958 234 D CB -1.572 39.115 40.800 -0.188 0.000 1.117 234 D HN 0.426 nan 8.370 nan 0.000 0.416 235 Y N -0.631 119.743 120.300 0.124 0.000 2.570 235 Y HA 0.576 5.125 4.550 -0.002 0.000 0.345 235 Y C 0.533 176.519 175.900 0.143 0.000 1.014 235 Y CA -1.051 57.137 58.100 0.146 0.000 1.063 235 Y CB 1.406 39.935 38.460 0.116 0.000 1.272 235 Y HN -0.206 nan 8.280 nan 0.000 0.477 236 I N 2.332 123.089 120.570 0.311 0.000 2.411 236 I HA 0.246 4.414 4.170 -0.003 0.000 0.284 236 I C -0.106 176.150 176.117 0.232 0.000 1.012 236 I CA -0.668 60.726 61.300 0.157 0.000 1.119 236 I CB 1.035 38.952 38.000 -0.139 0.000 1.261 236 I HN 0.647 nan 8.210 nan 0.000 0.448 237 S N 4.772 120.585 115.700 0.187 0.000 2.632 237 S HA 0.302 4.770 4.470 -0.003 0.000 0.271 237 S C 1.132 175.629 174.600 -0.171 0.000 1.260 237 S CA -0.564 57.706 58.200 0.118 0.000 1.010 237 S CB 2.272 65.563 63.200 0.152 0.000 0.965 237 S HN 0.424 nan 8.310 nan 0.000 0.534 238 V N 1.767 121.380 119.914 -0.502 0.000 2.568 238 V HA -0.089 4.029 4.120 -0.003 0.000 0.253 238 V C 1.671 177.345 176.094 -0.700 0.000 1.072 238 V CA 2.197 63.834 62.300 -1.104 0.000 1.084 238 V CB -1.122 30.068 31.823 -1.055 0.000 0.676 238 V HN 0.889 nan 8.190 nan 0.000 0.469 239 F N 1.303 120.766 119.950 -0.812 0.000 2.113 239 F HA -0.113 4.412 4.527 -0.003 0.000 0.297 239 F C 2.294 177.974 175.800 -0.200 0.000 1.103 239 F CA 2.304 59.925 58.000 -0.632 0.000 1.248 239 F CB -0.233 38.451 39.000 -0.527 0.000 0.999 239 F HN 0.244 nan 8.300 nan 0.000 0.475 240 E N -0.478 119.735 120.200 0.021 0.000 2.110 240 E HA -0.250 4.099 4.350 -0.003 0.000 0.193 240 E C 2.059 178.659 176.600 0.001 0.000 0.988 240 E CA 1.496 57.901 56.400 0.010 0.000 0.804 240 E CB -0.484 29.275 29.700 0.099 0.000 0.745 240 E HN 0.513 nan 8.360 nan 0.000 0.458 241 F N 2.139 122.006 119.950 -0.138 0.000 2.134 241 F HA -0.207 4.318 4.527 -0.003 0.000 0.299 241 F C 1.923 177.772 175.800 0.081 0.000 1.097 241 F CA 1.924 59.942 58.000 0.029 0.000 1.264 241 F CB -0.225 38.793 39.000 0.029 0.000 1.001 241 F HN -0.075 nan 8.300 nan 0.000 0.479 242 D N 0.320 120.671 120.400 -0.081 0.000 2.104 242 D HA -0.210 4.428 4.640 -0.003 0.000 0.194 242 D C 2.205 178.370 176.300 -0.225 0.000 0.994 242 D CA 1.845 55.765 54.000 -0.133 0.000 0.830 242 D CB -0.205 40.618 40.800 0.038 0.000 0.959 242 D HN 0.227 nan 8.370 nan 0.000 0.452 243 I N 0.193 120.578 120.570 -0.309 0.000 2.163 243 I HA -0.201 3.967 4.170 -0.003 0.000 0.243 243 I C 2.300 178.309 176.117 -0.180 0.000 1.085 243 I CA 0.958 62.073 61.300 -0.308 0.000 1.347 243 I CB -1.394 36.380 38.000 -0.376 0.000 1.044 243 I HN 0.122 nan 8.210 nan 0.000 0.408 244 F N 2.277 122.113 119.950 -0.190 0.000 2.102 244 F HA -0.277 4.248 4.527 -0.004 0.000 0.298 244 F C 2.796 178.603 175.800 0.010 0.000 1.105 244 F CA 2.339 60.321 58.000 -0.031 0.000 1.239 244 F CB -0.463 38.545 39.000 0.015 0.000 0.991 244 F HN 0.196 nan 8.300 nan 0.000 0.474 245 T N -1.853 112.673 114.554 -0.047 0.000 2.962 245 T HA -0.147 4.202 4.350 -0.003 0.000 0.270 245 T C 2.156 176.803 174.700 -0.089 0.000 1.088 245 T CA 1.159 63.222 62.100 -0.061 0.000 1.127 245 T CB -0.512 68.270 68.868 -0.143 0.000 0.883 245 T HN 0.345 nan 8.240 nan 0.000 0.493 246 R N 0.456 120.860 120.500 -0.159 0.000 2.075 246 R HA 0.201 4.539 4.340 -0.003 0.000 0.226 246 R C 2.432 178.604 176.300 -0.213 0.000 1.114 246 R CA 0.766 56.773 56.100 -0.156 0.000 0.972 246 R CB -0.366 29.825 30.300 -0.181 0.000 0.869 246 R HN 0.400 nan 8.270 nan 0.000 0.437 247 L N -0.502 120.488 121.223 -0.389 0.000 2.083 247 L HA -0.114 4.224 4.340 -0.003 0.000 0.209 247 L C 1.058 177.610 176.870 -0.530 0.000 1.083 247 L CA 1.165 55.641 54.840 -0.606 0.000 0.752 247 L CB -0.088 41.300 42.059 -1.118 0.000 0.899 247 L HN 0.141 nan 8.230 nan 0.000 0.433 248 F N -0.325 119.493 119.950 -0.219 0.000 2.684 248 F HA 0.151 4.676 4.527 -0.003 0.000 0.298 248 F C 1.177 176.912 175.800 -0.108 0.000 1.120 248 F CA -0.928 56.947 58.000 -0.208 0.000 1.332 248 F CB -0.441 38.262 39.000 -0.494 0.000 0.986 248 F HN 0.128 nan 8.300 nan 0.000 0.524 249 Q N 2.170 121.998 119.800 0.046 0.000 2.524 249 Q HA 0.198 4.536 4.340 -0.003 0.000 0.246 249 Q C -2.468 173.616 176.000 0.140 0.000 1.063 249 Q CA -1.739 54.128 55.803 0.107 0.000 0.945 249 Q CB -0.249 28.539 28.738 0.083 0.000 1.292 249 Q HN 0.040 nan 8.270 nan 0.000 0.518 250 P HA -0.117 nan 4.420 nan 0.000 0.275 250 P C -0.063 177.360 177.300 0.205 0.000 1.227 250 P CA -0.371 62.837 63.100 0.181 0.000 0.781 250 P CB 0.519 32.314 31.700 0.158 0.000 0.906 251 W N 4.070 125.429 121.300 0.098 0.000 2.325 251 W HA -0.230 4.429 4.660 -0.002 0.000 0.299 251 W C 1.680 178.321 176.519 0.203 0.000 1.215 251 W CA 2.583 60.011 57.345 0.137 0.000 1.244 251 W CB -0.978 28.586 29.460 0.174 0.000 1.140 251 W HN 0.487 nan 8.180 nan 0.000 0.523 252 S N 0.724 116.565 115.700 0.236 0.000 2.392 252 S HA -0.246 4.222 4.470 -0.003 0.000 0.232 252 S C 1.489 176.136 174.600 0.078 0.000 1.041 252 S CA 1.914 60.211 58.200 0.162 0.000 1.026 252 S CB -1.075 62.224 63.200 0.164 0.000 0.845 252 S HN 0.303 nan 8.310 nan 0.000 0.465 253 S N 0.031 115.731 115.700 -0.000 0.000 2.809 253 S HA 0.437 4.905 4.470 -0.003 0.000 0.248 253 S C 0.817 175.326 174.600 -0.151 0.000 1.071 253 S CA -0.227 57.951 58.200 -0.037 0.000 1.059 253 S CB 0.140 63.358 63.200 0.030 0.000 0.923 253 S HN 0.270 nan 8.310 nan 0.000 0.516 254 L N 1.913 122.871 121.223 -0.441 0.000 2.026 254 L HA -0.193 4.145 4.340 -0.003 0.000 0.231 254 L C 2.034 178.780 176.870 -0.208 0.000 1.095 254 L CA 2.210 56.785 54.840 -0.442 0.000 0.810 254 L CB -0.630 40.858 42.059 -0.952 0.000 0.909 254 L HN 0.544 nan 8.230 nan 0.000 0.444 255 L N -1.506 119.542 121.223 -0.291 0.000 2.201 255 L HA -0.149 4.189 4.340 -0.003 0.000 0.212 255 L C 2.699 179.674 176.870 0.174 0.000 1.105 255 L CA 0.988 55.871 54.840 0.071 0.000 0.775 255 L CB -0.510 41.587 42.059 0.062 0.000 0.913 255 L HN 0.311 nan 8.230 nan 0.000 0.440 256 R N 0.045 120.587 120.500 0.070 0.000 2.092 256 R HA -0.104 4.234 4.340 -0.003 0.000 0.231 256 R C 2.111 178.510 176.300 0.166 0.000 1.119 256 R CA 1.267 57.426 56.100 0.098 0.000 0.970 256 R CB -0.283 30.056 30.300 0.066 0.000 0.864 256 R HN 0.447 nan 8.270 nan 0.000 0.440 257 N N 0.298 119.126 118.700 0.213 0.000 2.058 257 N HA -0.219 4.520 4.740 -0.003 0.000 0.191 257 N C 1.395 177.003 175.510 0.162 0.000 1.037 257 N CA 1.223 54.458 53.050 0.308 0.000 0.848 257 N CB -0.623 38.047 38.487 0.304 0.000 1.021 257 N HN 0.347 nan 8.380 nan 0.000 0.422 258 W N 2.355 123.575 121.300 -0.134 0.000 2.363 258 W HA -0.113 4.545 4.660 -0.003 0.000 0.296 258 W C 1.987 178.373 176.519 -0.222 0.000 1.212 258 W CA 1.311 58.374 57.345 -0.469 0.000 1.260 258 W CB -0.672 28.355 29.460 -0.721 0.000 1.131 258 W HN 0.059 nan 8.180 nan 0.000 0.530 259 N N -0.400 118.131 118.700 -0.282 0.000 2.120 259 N HA -0.175 4.564 4.740 -0.003 0.000 0.188 259 N C 1.882 177.244 175.510 -0.247 0.000 1.024 259 N CA 2.326 55.108 53.050 -0.447 0.000 0.852 259 N CB -0.481 37.902 38.487 -0.173 0.000 1.003 259 N HN 0.065 nan 8.380 nan 0.000 0.424 260 S N -0.418 115.252 115.700 -0.050 0.000 2.406 260 S HA 0.079 4.547 4.470 -0.003 0.000 0.228 260 S C 1.681 176.337 174.600 0.093 0.000 1.020 260 S CA 0.591 58.831 58.200 0.067 0.000 0.965 260 S CB -0.013 63.341 63.200 0.256 0.000 0.798 260 S HN 0.291 nan 8.310 nan 0.000 0.488 261 L N -0.251 120.956 121.223 -0.025 0.000 2.477 261 L HA 0.281 4.619 4.340 -0.003 0.000 0.220 261 L C 1.934 178.821 176.870 0.028 0.000 1.106 261 L CA 0.638 55.452 54.840 -0.042 0.000 0.851 261 L CB -0.121 41.798 42.059 -0.233 0.000 0.994 261 L HN 0.329 nan 8.230 nan 0.000 0.462 262 A N -1.363 121.343 122.820 -0.190 0.000 1.773 262 A HA 0.136 4.455 4.320 -0.003 0.000 0.210 262 A C 1.835 179.245 177.584 -0.289 0.000 1.775 262 A CA 0.176 51.978 52.037 -0.390 0.000 1.157 262 A CB -0.192 18.343 19.000 -0.776 0.000 1.119 262 A HN -0.082 nan 8.150 nan 0.000 0.501 263 V N 1.579 121.141 119.914 -0.587 0.000 2.392 263 V HA -0.169 3.949 4.120 -0.003 0.000 0.249 263 V C 2.381 178.359 176.094 -0.193 0.000 1.059 263 V CA 2.513 64.534 62.300 -0.464 0.000 1.051 263 V CB -0.839 30.548 31.823 -0.727 0.000 0.658 263 V HN 0.811 nan 8.190 nan 0.000 0.455 264 T N -4.347 110.124 114.554 -0.139 0.000 3.091 264 T HA 0.146 4.494 4.350 -0.003 0.000 0.277 264 T C 0.446 175.138 174.700 -0.013 0.000 0.996 264 T CA -0.272 61.789 62.100 -0.065 0.000 0.897 264 T CB -0.203 68.618 68.868 -0.077 0.000 1.109 264 T HN 0.418 nan 8.240 nan 0.000 0.534 265 H N 3.374 122.425 119.070 -0.032 0.000 2.604 265 H HA 0.317 4.871 4.556 -0.003 0.000 0.306 265 H C -1.764 173.556 175.328 -0.014 0.000 1.075 265 H CA -2.052 54.007 56.048 0.018 0.000 1.357 265 H CB 2.234 32.064 29.762 0.114 0.000 1.426 265 H HN 0.036 nan 8.280 nan 0.000 0.470 266 P HA -0.051 nan 4.420 nan 0.000 0.226 266 P C 1.226 178.520 177.300 -0.010 0.000 1.153 266 P CA 0.860 63.977 63.100 0.028 0.000 0.777 266 P CB 0.171 31.848 31.700 -0.038 0.000 0.794 267 G N -1.452 107.426 108.800 0.129 0.000 2.551 267 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.216 267 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.216 267 G C 0.226 174.548 174.900 -0.963 0.000 1.137 267 G CA -0.111 44.764 45.100 -0.375 0.000 0.798 267 G HN 0.246 nan 8.290 nan 0.000 0.536 268 Y N 1.726 121.402 120.300 -1.040 0.000 2.442 268 Y HA 0.461 5.009 4.550 -0.004 0.000 0.330 268 Y C -0.119 175.547 175.900 -0.390 0.000 1.129 268 Y CA -0.865 56.642 58.100 -0.987 0.000 1.365 268 Y CB 0.577 38.785 38.460 -0.419 0.000 1.233 268 Y HN -0.124 nan 8.280 nan 0.000 0.529 269 M N 7.759 126.783 119.600 -0.960 0.000 2.006 269 M HA 0.338 4.817 4.480 -0.003 0.000 0.314 269 M C 0.710 176.552 176.300 -0.762 0.000 0.926 269 M CA -0.640 54.260 55.300 -0.666 0.000 0.906 269 M CB 0.419 32.829 32.600 -0.317 0.000 1.422 269 M HN 0.912 nan 8.290 nan 0.000 0.397 270 A N 3.168 125.503 122.820 -0.810 0.000 3.102 270 A HA -0.112 4.206 4.320 -0.003 0.000 0.189 270 A C 0.397 177.907 177.584 -0.124 0.000 0.842 270 A CA 1.478 53.312 52.037 -0.338 0.000 1.137 270 A CB -0.785 18.297 19.000 0.136 0.000 0.746 270 A HN 0.641 nan 8.150 nan 0.000 0.537 271 F N 0.608 120.560 119.950 0.003 0.000 2.626 271 F HA 0.334 4.860 4.527 -0.003 0.000 0.374 271 F C 0.291 176.103 175.800 0.020 0.000 1.184 271 F CA 0.382 58.414 58.000 0.054 0.000 1.339 271 F CB -0.542 38.494 39.000 0.060 0.000 1.730 271 F HN 0.094 nan 8.300 nan 0.000 0.650 272 L N 0.650 121.926 121.223 0.089 0.000 2.330 272 L HA 0.512 4.850 4.340 -0.003 0.000 0.271 272 L C 0.512 177.436 176.870 0.090 0.000 1.013 272 L CA -0.686 54.196 54.840 0.069 0.000 0.816 272 L CB 2.265 44.326 42.059 0.003 0.000 1.287 272 L HN 0.272 nan 8.230 nan 0.000 0.435 273 T N -2.170 112.443 114.554 0.099 0.000 2.948 273 T HA 0.169 4.517 4.350 -0.003 0.000 0.285 273 T C 0.872 175.664 174.700 0.154 0.000 1.019 273 T CA -0.406 61.775 62.100 0.135 0.000 1.013 273 T CB 1.034 69.985 68.868 0.140 0.000 1.117 273 T HN 0.517 nan 8.240 nan 0.000 0.533 274 Y N 1.000 121.336 120.300 0.060 0.000 2.114 274 Y HA -0.188 4.360 4.550 -0.003 0.000 0.282 274 Y C 2.019 177.946 175.900 0.045 0.000 1.165 274 Y CA 2.340 60.474 58.100 0.056 0.000 1.148 274 Y CB -0.485 38.006 38.460 0.052 0.000 0.972 274 Y HN 0.703 nan 8.280 nan 0.000 0.504 275 D N -0.044 120.520 120.400 0.274 0.000 2.144 275 D HA -0.154 4.484 4.640 -0.003 0.000 0.200 275 D C 1.942 178.271 176.300 0.048 0.000 0.978 275 D CA 1.549 55.642 54.000 0.156 0.000 0.833 275 D CB -0.235 40.661 40.800 0.159 0.000 0.961 275 D HN 0.594 nan 8.370 nan 0.000 0.470 276 E N 0.342 120.573 120.200 0.052 0.000 2.153 276 E HA -0.099 4.250 4.350 -0.003 0.000 0.194 276 E C 2.272 178.867 176.600 -0.008 0.000 0.988 276 E CA 0.363 56.777 56.400 0.023 0.000 0.811 276 E CB 0.204 29.925 29.700 0.035 0.000 0.746 276 E HN 0.058 nan 8.360 nan 0.000 0.466 277 V N 1.380 121.275 119.914 -0.031 0.000 2.295 277 V HA -0.280 3.839 4.120 -0.003 0.000 0.246 277 V C 2.333 178.383 176.094 -0.073 0.000 1.049 277 V CA 1.947 64.215 62.300 -0.054 0.000 1.024 277 V CB -0.339 31.433 31.823 -0.085 0.000 0.648 277 V HN 0.153 nan 8.190 nan 0.000 0.447 278 K N 0.357 120.678 120.400 -0.131 0.000 2.057 278 K HA -0.152 4.167 4.320 -0.003 0.000 0.207 278 K C 2.104 178.671 176.600 -0.055 0.000 1.049 278 K CA 1.626 57.846 56.287 -0.111 0.000 0.931 278 K CB -0.441 31.982 32.500 -0.128 0.000 0.714 278 K HN 0.427 nan 8.250 nan 0.000 0.440 279 A N 0.762 123.559 122.820 -0.038 0.000 1.930 279 A HA -0.142 4.176 4.320 -0.003 0.000 0.217 279 A C 2.151 179.710 177.584 -0.041 0.000 1.175 279 A CA 1.536 53.554 52.037 -0.032 0.000 0.627 279 A CB -0.497 18.494 19.000 -0.017 0.000 0.815 279 A HN 0.348 nan 8.150 nan 0.000 0.443 280 R N -0.531 119.955 120.500 -0.024 0.000 2.090 280 R HA 0.069 4.408 4.340 -0.003 0.000 0.228 280 R C 1.656 177.964 176.300 0.014 0.000 1.110 280 R CA 1.069 57.162 56.100 -0.011 0.000 0.973 280 R CB -0.265 30.045 30.300 0.017 0.000 0.869 280 R HN 0.513 nan 8.270 nan 0.000 0.440 281 L N 0.647 121.904 121.223 0.056 0.000 2.478 281 L HA -0.056 4.283 4.340 -0.003 0.000 0.223 281 L C 2.274 179.169 176.870 0.041 0.000 1.140 281 L CA 0.256 55.187 54.840 0.152 0.000 0.842 281 L CB -0.181 41.964 42.059 0.143 0.000 0.953 281 L HN 0.214 nan 8.230 nan 0.000 0.452 282 Q N 1.960 121.726 119.800 -0.056 0.000 2.112 282 Q HA -0.247 4.092 4.340 -0.003 0.000 0.206 282 Q C 2.020 177.915 176.000 -0.176 0.000 0.987 282 Q CA 2.006 57.750 55.803 -0.100 0.000 0.858 282 Q CB -0.147 28.535 28.738 -0.093 0.000 0.905 282 Q HN 0.576 nan 8.270 nan 0.000 0.420 283 K N -1.459 118.751 120.400 -0.317 0.000 2.442 283 K HA -0.099 4.219 4.320 -0.003 0.000 0.198 283 K C 0.228 176.525 176.600 -0.506 0.000 1.042 283 K CA 1.034 57.040 56.287 -0.467 0.000 0.958 283 K CB -0.132 31.965 32.500 -0.671 0.000 0.766 283 K HN 0.159 nan 8.250 nan 0.000 0.474 284 F N 0.332 120.277 119.950 -0.008 0.000 2.708 284 F HA 0.276 4.801 4.527 -0.004 0.000 0.300 284 F C 1.199 176.996 175.800 -0.005 0.000 1.118 284 F CA -1.350 56.661 58.000 0.018 0.000 1.307 284 F CB 0.005 39.042 39.000 0.061 0.000 0.986 284 F HN -0.089 nan 8.300 nan 0.000 0.522 285 I N 0.111 120.677 120.570 -0.006 0.000 2.423 285 I HA -0.274 3.894 4.170 -0.003 0.000 0.254 285 I C 1.730 177.762 176.117 -0.142 0.000 1.151 285 I CA 2.006 63.229 61.300 -0.127 0.000 1.421 285 I CB -0.411 37.410 38.000 -0.298 0.000 1.079 285 I HN 0.227 nan 8.210 nan 0.000 0.431 286 H N -1.077 118.055 119.070 0.104 0.000 2.529 286 H HA 0.226 4.780 4.556 -0.003 0.000 0.277 286 H C 0.570 175.967 175.328 0.115 0.000 1.004 286 H CA -0.039 56.063 56.048 0.091 0.000 1.167 286 H CB 0.151 29.950 29.762 0.061 0.000 1.445 286 H HN 0.074 nan 8.280 nan 0.000 0.554 287 K N 2.332 122.876 120.400 0.240 0.000 2.682 287 K HA 0.182 4.500 4.320 -0.003 0.000 0.189 287 K C -2.867 173.907 176.600 0.291 0.000 1.062 287 K CA -2.263 54.158 56.287 0.222 0.000 0.997 287 K CB 0.716 33.322 32.500 0.177 0.000 1.405 287 K HN 0.019 nan 8.250 nan 0.000 0.588 288 P HA -0.035 nan 4.420 nan 0.000 0.264 288 P C 0.578 178.126 177.300 0.413 0.000 1.183 288 P CA 1.262 64.547 63.100 0.309 0.000 0.763 288 P CB 0.945 32.791 31.700 0.245 0.000 0.807 289 G N 1.583 110.639 108.800 0.427 0.000 2.213 289 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.226 289 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.226 289 G C 0.234 175.420 174.900 0.477 0.000 0.992 289 G CA -0.109 45.194 45.100 0.339 0.000 0.632 289 G HN 0.602 nan 8.290 nan 0.000 0.511 290 S N 0.941 116.965 115.700 0.540 0.000 2.531 290 S HA 0.600 5.069 4.470 -0.003 0.000 0.279 290 S C -0.272 174.620 174.600 0.487 0.000 1.305 290 S CA 0.611 59.061 58.200 0.417 0.000 1.058 290 S CB 0.477 63.780 63.200 0.172 0.000 0.899 290 S HN 1.284 nan 8.310 nan 0.000 0.493 291 Y N 1.067 121.506 120.300 0.232 0.000 2.609 291 Y HA 0.818 5.367 4.550 -0.001 0.000 0.336 291 Y C -1.095 174.901 175.900 0.159 0.000 1.129 291 Y CA -1.744 56.506 58.100 0.250 0.000 1.040 291 Y CB 0.840 39.494 38.460 0.323 0.000 1.310 291 Y HN 0.601 nan 8.280 nan 0.000 0.460 292 I N 0.307 120.930 120.570 0.088 0.000 3.102 292 I HA 0.893 5.061 4.170 -0.003 0.000 0.310 292 I C -1.848 174.351 176.117 0.138 0.000 1.246 292 I CA -1.357 59.893 61.300 -0.084 0.000 0.979 292 I CB 2.852 40.784 38.000 -0.112 0.000 1.267 292 I HN 0.749 nan 8.210 nan 0.000 0.451 293 F N 1.127 121.062 119.950 -0.024 0.000 2.613 293 F HA 0.916 5.443 4.527 -0.001 0.000 0.310 293 F C -0.642 175.270 175.800 0.188 0.000 1.085 293 F CA -0.760 57.273 58.000 0.054 0.000 0.945 293 F CB 1.624 40.573 39.000 -0.086 0.000 1.298 293 F HN 0.892 nan 8.300 nan 0.000 0.455 294 R N 0.997 121.803 120.500 0.511 0.000 2.747 294 R HA 0.710 5.048 4.340 -0.003 0.000 0.272 294 R C -2.195 174.325 176.300 0.367 0.000 1.032 294 R CA -1.197 55.139 56.100 0.393 0.000 0.896 294 R CB 1.083 31.455 30.300 0.120 0.000 1.253 294 R HN 0.605 nan 8.270 nan 0.000 0.461 295 L N 1.659 122.925 121.223 0.072 0.000 2.410 295 L HA 0.208 4.546 4.340 -0.003 0.000 0.273 295 L C 0.526 177.388 176.870 -0.013 0.000 1.152 295 L CA 0.594 55.335 54.840 -0.166 0.000 0.855 295 L CB 1.344 43.256 42.059 -0.246 0.000 1.129 295 L HN 0.718 nan 8.230 nan 0.000 0.463 296 S N 2.326 118.010 115.700 -0.026 0.000 2.549 296 S HA 0.024 4.492 4.470 -0.003 0.000 0.283 296 S C 1.345 175.989 174.600 0.074 0.000 1.320 296 S CA -0.246 57.988 58.200 0.057 0.000 1.058 296 S CB 0.408 63.634 63.200 0.044 0.000 0.882 296 S HN 0.866 nan 8.310 nan 0.000 0.498 297 C N 3.167 122.543 119.300 0.127 0.000 2.512 297 C HA 0.187 4.646 4.460 -0.003 0.000 0.276 297 C C 2.388 177.464 174.990 0.143 0.000 1.368 297 C CA 0.690 59.811 59.018 0.172 0.000 1.755 297 C CB -1.771 26.061 27.740 0.154 0.000 2.008 297 C HN 0.958 nan 8.230 nan 0.000 0.511 298 T N -2.510 112.105 114.554 0.101 0.000 3.067 298 T HA 0.209 4.558 4.350 -0.003 0.000 0.257 298 T C 1.075 175.818 174.700 0.072 0.000 1.105 298 T CA 0.340 62.490 62.100 0.083 0.000 1.104 298 T CB -0.288 68.613 68.868 0.055 0.000 0.925 298 T HN 0.569 nan 8.240 nan 0.000 0.498 299 R N 1.410 121.944 120.500 0.057 0.000 2.835 299 R HA 0.391 4.729 4.340 -0.003 0.000 0.290 299 R C -0.629 175.665 176.300 -0.012 0.000 1.410 299 R CA -0.363 55.754 56.100 0.027 0.000 1.590 299 R CB 0.290 30.601 30.300 0.018 0.000 1.288 299 R HN 0.385 nan 8.270 nan 0.000 0.637 300 L N 0.710 121.943 121.223 0.016 0.000 2.601 300 L HA -0.064 4.274 4.340 -0.003 0.000 0.277 300 L C 1.281 178.057 176.870 -0.157 0.000 1.219 300 L CA 1.342 56.152 54.840 -0.050 0.000 0.915 300 L CB 0.394 42.483 42.059 0.051 0.000 1.160 300 L HN 0.872 nan 8.230 nan 0.000 0.494 301 G N 2.547 111.185 108.800 -0.269 0.000 2.201 301 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.212 301 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.212 301 G C 0.077 174.759 174.900 -0.363 0.000 0.994 301 G CA -0.405 44.501 45.100 -0.324 0.000 0.644 301 G HN 0.559 nan 8.290 nan 0.000 0.508 302 Q N -1.124 118.485 119.800 -0.317 0.000 2.348 302 Q HA 0.596 4.934 4.340 -0.003 0.000 0.271 302 Q C -0.902 174.914 176.000 -0.306 0.000 1.067 302 Q CA -0.996 54.651 55.803 -0.259 0.000 0.839 302 Q CB 1.611 30.294 28.738 -0.091 0.000 1.354 302 Q HN 0.306 nan 8.270 nan 0.000 0.447 303 W N 0.539 121.791 121.300 -0.080 0.000 2.376 303 W HA 0.565 5.223 4.660 -0.004 0.000 0.322 303 W C -0.212 176.316 176.519 0.016 0.000 1.160 303 W CA -0.487 56.832 57.345 -0.043 0.000 1.218 303 W CB 1.167 30.561 29.460 -0.109 0.000 1.205 303 W HN 0.556 nan 8.180 nan 0.000 0.559 304 A N 4.205 127.230 122.820 0.342 0.000 2.267 304 A HA 0.685 5.003 4.320 -0.003 0.000 0.315 304 A C -1.189 176.562 177.584 0.278 0.000 1.297 304 A CA -0.622 51.570 52.037 0.260 0.000 0.865 304 A CB -0.050 19.082 19.000 0.221 0.000 1.165 304 A HN 0.489 nan 8.150 nan 0.000 0.513 305 I N 2.416 123.115 120.570 0.214 0.000 2.321 305 I HA 0.506 4.675 4.170 -0.003 0.000 0.291 305 I C 0.873 177.129 176.117 0.232 0.000 0.998 305 I CA -0.125 61.275 61.300 0.167 0.000 1.227 305 I CB 1.787 39.738 38.000 -0.082 0.000 1.368 305 I HN 0.603 nan 8.210 nan 0.000 0.466 306 G N 5.633 114.578 108.800 0.242 0.000 2.388 306 G HA2 0.640 4.599 3.960 -0.003 0.000 0.330 306 G HA3 0.640 4.599 3.960 -0.003 0.000 0.330 306 G C -1.438 173.709 174.900 0.413 0.000 1.142 306 G CA -0.360 44.886 45.100 0.244 0.000 0.908 306 G HN 0.553 nan 8.290 nan 0.000 0.473 307 Y N -0.447 119.979 120.300 0.210 0.000 2.625 307 Y HA 0.675 5.223 4.550 -0.003 0.000 0.338 307 Y C -1.146 174.864 175.900 0.184 0.000 1.123 307 Y CA -1.739 56.531 58.100 0.283 0.000 1.046 307 Y CB 1.050 39.769 38.460 0.432 0.000 1.299 307 Y HN 0.428 nan 8.280 nan 0.000 0.464 308 V N 3.289 123.322 119.914 0.199 0.000 2.406 308 V HA 0.399 4.517 4.120 -0.003 0.000 0.272 308 V C 0.558 176.697 176.094 0.074 0.000 1.043 308 V CA 0.076 62.411 62.300 0.060 0.000 0.915 308 V CB 0.728 32.664 31.823 0.189 0.000 0.988 308 V HN 1.025 nan 8.190 nan 0.000 0.466 309 T N 2.608 117.090 114.554 -0.120 0.000 2.788 309 T HA 0.520 4.869 4.350 -0.003 0.000 0.280 309 T C 1.383 176.149 174.700 0.110 0.000 0.984 309 T CA 0.062 62.171 62.100 0.015 0.000 0.972 309 T CB 1.511 70.313 68.868 -0.109 0.000 1.039 309 T HN 0.683 nan 8.240 nan 0.000 0.530 310 A N 0.907 123.814 122.820 0.146 0.000 1.933 310 A HA -0.022 4.296 4.320 -0.003 0.000 0.218 310 A C 1.691 179.328 177.584 0.089 0.000 1.175 310 A CA 1.697 53.810 52.037 0.127 0.000 0.628 310 A CB -1.187 17.888 19.000 0.126 0.000 0.814 310 A HN 0.989 nan 8.150 nan 0.000 0.444 311 D N -2.147 118.289 120.400 0.061 0.000 2.323 311 D HA 0.350 4.988 4.640 -0.003 0.000 0.239 311 D C 0.950 177.268 176.300 0.030 0.000 1.129 311 D CA 0.644 54.670 54.000 0.044 0.000 0.865 311 D CB -0.594 40.225 40.800 0.030 0.000 0.913 311 D HN 0.698 nan 8.370 nan 0.000 0.517 312 G N -0.240 108.577 108.800 0.028 0.000 2.149 312 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.235 312 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.235 312 G C -0.455 174.424 174.900 -0.035 0.000 1.018 312 G CA -0.302 44.798 45.100 0.001 0.000 0.728 312 G HN 0.477 nan 8.290 nan 0.000 0.508 313 N N -0.613 118.052 118.700 -0.058 0.000 2.384 313 N HA 0.701 5.439 4.740 -0.003 0.000 0.301 313 N C -0.152 175.266 175.510 -0.153 0.000 1.133 313 N CA -0.867 52.128 53.050 -0.091 0.000 0.853 313 N CB 1.211 39.643 38.487 -0.092 0.000 1.241 313 N HN 0.008 nan 8.380 nan 0.000 0.502 314 I N 2.794 123.281 120.570 -0.138 0.000 2.337 314 I HA 0.285 4.453 4.170 -0.003 0.000 0.285 314 I C -0.669 175.333 176.117 -0.193 0.000 1.041 314 I CA -0.214 60.987 61.300 -0.165 0.000 1.199 314 I CB -0.122 37.814 38.000 -0.106 0.000 1.370 314 I HN 0.366 nan 8.210 nan 0.000 0.470 315 L N 6.360 127.399 121.223 -0.308 0.000 2.317 315 L HA 0.486 4.824 4.340 -0.003 0.000 0.281 315 L C 0.023 176.865 176.870 -0.047 0.000 1.024 315 L CA -0.631 54.089 54.840 -0.199 0.000 0.810 315 L CB 1.506 43.400 42.059 -0.275 0.000 1.240 315 L HN 0.469 nan 8.230 nan 0.000 0.427 316 Q N 2.126 121.948 119.800 0.036 0.000 2.325 316 Q HA 0.491 4.830 4.340 -0.003 0.000 0.270 316 Q C -0.627 175.483 176.000 0.183 0.000 1.020 316 Q CA -0.567 55.307 55.803 0.117 0.000 0.785 316 Q CB 2.583 31.342 28.738 0.035 0.000 1.259 316 Q HN 0.733 nan 8.270 nan 0.000 0.452 317 T N -0.781 113.899 114.554 0.210 0.000 2.901 317 T HA 0.740 5.088 4.350 -0.003 0.000 0.293 317 T C -0.407 174.401 174.700 0.181 0.000 1.084 317 T CA -0.733 61.479 62.100 0.188 0.000 1.008 317 T CB 1.038 70.014 68.868 0.182 0.000 1.170 317 T HN 0.419 nan 8.240 nan 0.000 0.509 318 I N 2.264 122.928 120.570 0.157 0.000 2.362 318 I HA 0.372 4.540 4.170 -0.003 0.000 0.289 318 I C -2.239 173.960 176.117 0.137 0.000 0.994 318 I CA -2.499 58.889 61.300 0.145 0.000 1.158 318 I CB 1.750 39.821 38.000 0.118 0.000 1.315 318 I HN 0.520 nan 8.210 nan 0.000 0.451 319 P HA -0.105 nan 4.420 nan 0.000 0.264 319 P C -0.678 176.696 177.300 0.123 0.000 1.179 319 P CA 0.327 63.499 63.100 0.120 0.000 0.763 319 P CB 0.224 31.975 31.700 0.085 0.000 0.806 320 H N 4.455 123.554 119.070 0.048 0.000 2.581 320 H HA 0.192 4.746 4.556 -0.003 0.000 0.308 320 H C -0.018 175.327 175.328 0.029 0.000 1.040 320 H CA -0.377 55.694 56.048 0.037 0.000 1.231 320 H CB -0.463 29.320 29.762 0.035 0.000 1.396 320 H HN 0.546 nan 8.280 nan 0.000 0.467 321 N N 4.169 122.763 118.700 -0.178 0.000 2.725 321 N HA -0.232 4.506 4.740 -0.003 0.000 0.251 321 N C -1.122 174.406 175.510 0.030 0.000 1.031 321 N CA 0.849 53.857 53.050 -0.070 0.000 0.720 321 N CB -0.552 37.929 38.487 -0.010 0.000 0.930 321 N HN 0.712 nan 8.380 nan 0.000 0.543 322 K N -1.446 118.970 120.400 0.026 0.000 2.569 322 K HA 0.434 4.752 4.320 -0.003 0.000 0.259 322 K C -3.266 173.350 176.600 0.025 0.000 0.932 322 K CA -1.483 54.826 56.287 0.038 0.000 0.833 322 K CB 2.216 34.748 32.500 0.054 0.000 1.340 322 K HN -0.257 nan 8.250 nan 0.000 0.429 323 P HA -0.014 nan 4.420 nan 0.000 0.272 323 P C 0.693 177.957 177.300 -0.060 0.000 1.240 323 P CA -0.675 62.433 63.100 0.013 0.000 0.791 323 P CB 0.757 32.492 31.700 0.059 0.000 0.978 324 L N 0.926 122.030 121.223 -0.197 0.000 2.079 324 L HA -0.152 4.186 4.340 -0.003 0.000 0.210 324 L C 2.338 178.975 176.870 -0.387 0.000 1.081 324 L CA 1.747 56.300 54.840 -0.479 0.000 0.752 324 L CB -1.383 40.086 42.059 -0.983 0.000 0.896 324 L HN 0.203 nan 8.230 nan 0.000 0.433 325 F N -0.368 119.452 119.950 -0.217 0.000 2.091 325 F HA -0.287 4.238 4.527 -0.003 0.000 0.299 325 F C 2.761 178.489 175.800 -0.120 0.000 1.103 325 F CA 1.915 59.819 58.000 -0.160 0.000 1.228 325 F CB -0.919 38.025 39.000 -0.092 0.000 0.984 325 F HN 0.207 nan 8.300 nan 0.000 0.477 326 Q N 0.248 120.119 119.800 0.118 0.000 2.079 326 Q HA -0.085 4.253 4.340 -0.003 0.000 0.200 326 Q C 2.220 178.237 176.000 0.029 0.000 0.974 326 Q CA 1.782 57.621 55.803 0.060 0.000 0.840 326 Q CB -0.644 28.124 28.738 0.051 0.000 0.898 326 Q HN 0.320 nan 8.270 nan 0.000 0.430 327 A N 0.080 122.894 122.820 -0.009 0.000 1.883 327 A HA -0.165 4.154 4.320 -0.003 0.000 0.217 327 A C 2.110 179.728 177.584 0.056 0.000 1.186 327 A CA 1.571 53.614 52.037 0.009 0.000 0.624 327 A CB -0.832 18.136 19.000 -0.055 0.000 0.822 327 A HN 0.443 nan 8.150 nan 0.000 0.444 328 L N -0.698 120.482 121.223 -0.072 0.000 2.056 328 L HA -0.148 4.190 4.340 -0.003 0.000 0.207 328 L C 2.509 179.429 176.870 0.083 0.000 1.078 328 L CA 1.160 55.976 54.840 -0.039 0.000 0.749 328 L CB -0.533 41.382 42.059 -0.239 0.000 0.901 328 L HN 0.378 nan 8.230 nan 0.000 0.433 329 I N -0.083 120.522 120.570 0.059 0.000 2.179 329 I HA -0.291 3.877 4.170 -0.003 0.000 0.242 329 I C 2.094 178.263 176.117 0.087 0.000 1.088 329 I CA 1.236 62.586 61.300 0.083 0.000 1.357 329 I CB -0.427 37.605 38.000 0.052 0.000 1.051 329 I HN 0.265 nan 8.210 nan 0.000 0.409 330 D N 1.002 121.422 120.400 0.033 0.000 2.117 330 D HA -0.127 4.511 4.640 -0.003 0.000 0.197 330 D C 2.210 178.430 176.300 -0.134 0.000 0.987 330 D CA 1.588 55.569 54.000 -0.031 0.000 0.829 330 D CB -0.580 40.209 40.800 -0.017 0.000 0.961 330 D HN 0.390 nan 8.370 nan 0.000 0.460 331 G N -0.099 108.622 108.800 -0.132 0.000 2.422 331 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.218 331 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.218 331 G C 1.449 176.063 174.900 -0.477 0.000 1.140 331 G CA 0.212 44.994 45.100 -0.530 0.000 0.775 331 G HN 0.224 nan 8.290 nan 0.000 0.545 332 F N 1.735 121.507 119.950 -0.298 0.000 2.075 332 F HA -0.002 4.523 4.527 -0.003 0.000 0.297 332 F C 2.819 178.445 175.800 -0.290 0.000 1.113 332 F CA 1.536 59.378 58.000 -0.263 0.000 1.218 332 F CB -0.245 38.670 39.000 -0.142 0.000 0.984 332 F HN 0.004 nan 8.300 nan 0.000 0.472 333 R N 0.261 120.566 120.500 -0.325 0.000 2.105 333 R HA -0.164 4.174 4.340 -0.003 0.000 0.239 333 R C 2.141 178.145 176.300 -0.494 0.000 1.135 333 R CA 1.900 57.753 56.100 -0.412 0.000 0.967 333 R CB -0.513 29.675 30.300 -0.187 0.000 0.861 333 R HN 0.440 nan 8.270 nan 0.000 0.442 334 E N -1.140 118.724 120.200 -0.559 0.000 2.204 334 E HA -0.054 4.295 4.350 -0.003 0.000 0.194 334 E C 1.031 177.096 176.600 -0.893 0.000 0.989 334 E CA 0.826 56.768 56.400 -0.764 0.000 0.824 334 E CB 0.226 29.291 29.700 -1.059 0.000 0.756 334 E HN 0.587 nan 8.360 nan 0.000 0.477 335 G N -0.351 107.955 108.800 -0.824 0.000 2.192 335 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.193 335 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.193 335 G C 0.573 175.209 174.900 -0.441 0.000 0.999 335 G CA 0.072 44.815 45.100 -0.595 0.000 0.659 335 G HN 0.165 nan 8.290 nan 0.000 0.503 336 F N 0.234 119.857 119.950 -0.545 0.000 2.270 336 F HA 0.350 4.875 4.527 -0.003 0.000 0.295 336 F C 1.148 176.667 175.800 -0.470 0.000 1.087 336 F CA -0.140 57.419 58.000 -0.735 0.000 1.365 336 F CB -0.278 37.758 39.000 -1.605 0.000 1.056 336 F HN 0.221 nan 8.300 nan 0.000 0.506 337 Y N 0.657 120.764 120.300 -0.322 0.000 2.960 337 Y HA 0.424 4.972 4.550 -0.003 0.000 0.343 337 Y C 0.695 176.370 175.900 -0.375 0.000 1.106 337 Y CA -1.291 56.374 58.100 -0.725 0.000 1.221 337 Y CB -0.366 37.364 38.460 -1.217 0.000 1.232 337 Y HN -0.047 nan 8.280 nan 0.000 0.577 338 L N -0.107 121.088 121.223 -0.048 0.000 2.467 338 L HA 0.267 4.605 4.340 -0.003 0.000 0.213 338 L C -0.384 176.320 176.870 -0.276 0.000 1.053 338 L CA 0.509 55.165 54.840 -0.306 0.000 0.847 338 L CB 0.324 41.745 42.059 -1.064 0.000 1.075 338 L HN 0.178 nan 8.230 nan 0.000 0.479 339 F N 1.796 122.011 119.950 0.442 0.000 2.434 339 F HA 0.368 4.893 4.527 -0.003 0.000 0.367 339 F C -2.310 173.497 175.800 0.010 0.000 1.093 339 F CA -3.439 54.676 58.000 0.191 0.000 1.085 339 F CB 0.287 39.299 39.000 0.021 0.000 1.322 339 F HN -0.218 nan 8.300 nan 0.000 0.452 340 P HA 0.005 nan 4.420 nan 0.000 0.265 340 P C 0.113 177.256 177.300 -0.261 0.000 1.222 340 P CA 0.405 63.237 63.100 -0.447 0.000 0.767 340 P CB 1.047 32.640 31.700 -0.178 0.000 0.801 341 D N 3.697 123.918 120.400 -0.299 0.000 2.837 341 D HA -0.200 4.438 4.640 -0.003 0.000 0.230 341 D C 1.165 177.228 176.300 -0.393 0.000 1.152 341 D CA 2.136 56.036 54.000 -0.166 0.000 0.736 341 D CB -1.601 39.156 40.800 -0.071 0.000 1.084 341 D HN 0.773 nan 8.370 nan 0.000 0.429 342 G N -0.839 107.520 108.800 -0.734 0.000 2.179 342 G HA2 -0.393 3.566 3.960 -0.003 0.000 0.260 342 G HA3 -0.393 3.566 3.960 -0.003 0.000 0.260 342 G C 0.433 175.027 174.900 -0.511 0.000 0.977 342 G CA 0.456 44.739 45.100 -1.362 0.000 0.641 342 G HN 0.616 nan 8.290 nan 0.000 0.533 343 R N 0.219 120.602 120.500 -0.195 0.000 2.438 343 R HA 0.364 4.702 4.340 -0.003 0.000 0.287 343 R C 1.435 177.794 176.300 0.097 0.000 1.077 343 R CA 0.238 56.311 56.100 -0.044 0.000 1.034 343 R CB 0.247 30.537 30.300 -0.017 0.000 0.993 343 R HN 0.401 nan 8.270 nan 0.000 0.459 344 N N 0.944 119.675 118.700 0.051 0.000 2.149 344 N HA -0.157 4.581 4.740 -0.003 0.000 0.188 344 N C -0.015 175.654 175.510 0.265 0.000 1.019 344 N CA 0.841 53.981 53.050 0.150 0.000 0.857 344 N CB 0.206 38.715 38.487 0.037 0.000 0.997 344 N HN 0.382 nan 8.380 nan 0.000 0.426 345 Q N 1.261 121.148 119.800 0.146 0.000 2.274 345 Q HA 0.170 4.509 4.340 -0.003 0.000 0.256 345 Q C -0.972 175.078 176.000 0.083 0.000 0.927 345 Q CA 0.048 55.915 55.803 0.106 0.000 0.939 345 Q CB 1.175 29.938 28.738 0.042 0.000 1.201 345 Q HN 0.270 nan 8.270 nan 0.000 0.426 346 N N 3.703 122.449 118.700 0.075 0.000 2.408 346 N HA 0.357 5.095 4.740 -0.003 0.000 0.280 346 N C -2.404 173.043 175.510 -0.104 0.000 1.002 346 N CA -1.592 51.472 53.050 0.023 0.000 0.907 346 N CB 1.433 39.971 38.487 0.085 0.000 1.161 346 N HN 0.128 nan 8.380 nan 0.000 0.488 347 P HA -0.014 nan 4.420 nan 0.000 0.265 347 P C -0.852 176.349 177.300 -0.166 0.000 1.193 347 P CA 0.092 63.074 63.100 -0.197 0.000 0.765 347 P CB 0.458 31.948 31.700 -0.351 0.000 0.823 348 D N 3.505 123.822 120.400 -0.139 0.000 2.453 348 D HA 0.040 4.678 4.640 -0.003 0.000 0.223 348 D C 0.781 177.025 176.300 -0.094 0.000 1.183 348 D CA 0.010 53.918 54.000 -0.154 0.000 0.933 348 D CB 0.305 41.036 40.800 -0.116 0.000 1.038 348 D HN 0.306 nan 8.370 nan 0.000 0.513 349 L N 1.980 123.160 121.223 -0.072 0.000 2.418 349 L HA -0.007 4.331 4.340 -0.003 0.000 0.218 349 L C 1.297 178.101 176.870 -0.109 0.000 1.125 349 L CA 0.506 55.352 54.840 0.010 0.000 0.835 349 L CB -0.114 42.073 42.059 0.212 0.000 0.953 349 L HN 0.213 nan 8.230 nan 0.000 0.454 350 T N 1.434 115.920 114.554 -0.113 0.000 4.475 350 T HA 0.421 4.770 4.350 -0.003 0.000 0.254 350 T C 0.499 175.133 174.700 -0.111 0.000 1.160 350 T CA 0.176 62.209 62.100 -0.111 0.000 1.091 350 T CB -0.350 68.474 68.868 -0.075 0.000 1.377 350 T HN 0.494 nan 8.240 nan 0.000 1.057 351 G N 0.000 108.712 108.800 -0.146 0.000 5.446 351 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 351 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 351 G CA 0.000 45.028 45.100 -0.120 0.000 0.502 351 G HN 0.000 nan 8.290 nan 0.000 0.925