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 3buw_1_B 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 0.000 177.326 177.300 0.043 0.000 1.155 47 P CA 0.000 63.151 63.100 0.085 0.000 0.800 47 P CB 0.000 31.721 31.700 0.035 0.000 0.726 48 P HA 0.386 nan 4.420 nan 0.000 0.267 48 P C 0.235 177.515 177.300 -0.033 0.000 1.200 48 P CA 0.087 63.175 63.100 -0.020 0.000 0.772 48 P CB 0.195 31.850 31.700 -0.075 0.000 0.855 49 G N 1.265 110.045 108.800 -0.033 0.000 2.732 49 G HA2 0.143 4.275 3.960 0.288 0.000 0.244 49 G HA3 0.143 4.275 3.960 0.288 0.000 0.244 49 G C -0.212 174.664 174.900 -0.041 0.000 1.226 49 G CA -0.410 44.671 45.100 -0.032 0.000 0.860 49 G HN 0.487 nan 8.290 nan 0.000 0.583 50 T N -0.135 114.402 114.554 -0.029 0.000 2.940 50 T HA 0.221 4.744 4.350 0.288 0.000 0.309 50 T C 0.484 175.165 174.700 -0.031 0.000 1.056 50 T CA -0.096 61.990 62.100 -0.023 0.000 1.137 50 T CB 1.046 69.905 68.868 -0.014 0.000 0.976 50 T HN 0.272 nan 8.240 nan 0.000 0.547 51 V N 5.837 125.744 119.914 -0.011 0.000 2.364 51 V HA 0.303 4.595 4.120 0.288 0.000 0.272 51 V C 0.299 176.400 176.094 0.011 0.000 1.036 51 V CA -0.694 61.599 62.300 -0.012 0.000 0.880 51 V CB 0.833 32.670 31.823 0.025 0.000 0.991 51 V HN 0.957 nan 8.190 nan 0.000 0.460 52 D N 4.440 124.823 120.400 -0.027 0.000 2.414 52 D HA 0.262 5.075 4.640 0.288 0.000 0.241 52 D C 0.775 177.040 176.300 -0.060 0.000 1.008 52 D CA -0.903 53.079 54.000 -0.030 0.000 1.001 52 D CB 1.544 42.326 40.800 -0.030 0.000 1.277 52 D HN 0.016 nan 8.370 nan 0.000 0.538 53 K N 0.056 120.423 120.400 -0.055 0.000 2.189 53 K HA -0.176 4.317 4.320 0.288 0.000 0.207 53 K C 1.488 178.018 176.600 -0.116 0.000 1.046 53 K CA 1.168 57.405 56.287 -0.084 0.000 0.928 53 K CB -0.085 32.392 32.500 -0.038 0.000 0.720 53 K HN 0.359 nan 8.250 nan 0.000 0.458 54 K N 0.545 120.895 120.400 -0.083 0.000 1.965 54 K HA -0.170 4.323 4.320 0.288 0.000 0.218 54 K C 2.227 178.756 176.600 -0.118 0.000 1.048 54 K CA 2.011 58.250 56.287 -0.081 0.000 0.960 54 K CB -0.744 31.723 32.500 -0.055 0.000 0.732 54 K HN 0.415 nan 8.250 nan 0.000 0.444 55 M N 0.293 119.821 119.600 -0.119 0.000 2.195 55 M HA -0.130 4.523 4.480 0.288 0.000 0.260 55 M C 1.900 178.065 176.300 -0.224 0.000 1.066 55 M CA 1.673 56.888 55.300 -0.142 0.000 1.089 55 M CB -0.735 31.788 32.600 -0.128 0.000 1.377 55 M HN -0.170 nan 8.290 nan 0.000 0.411 56 V N 1.380 121.113 119.914 -0.302 0.000 2.392 56 V HA -0.207 4.086 4.120 0.288 0.000 0.249 56 V C 2.659 178.300 176.094 -0.755 0.000 1.059 56 V CA 2.069 64.035 62.300 -0.556 0.000 1.051 56 V CB -0.927 30.528 31.823 -0.612 0.000 0.658 56 V HN 0.522 nan 8.190 nan 0.000 0.455 57 E N 0.381 120.313 120.200 -0.447 0.000 2.051 57 E HA -0.251 4.272 4.350 0.288 0.000 0.192 57 E C 2.183 178.744 176.600 -0.065 0.000 0.991 57 E CA 1.349 57.633 56.400 -0.192 0.000 0.799 57 E CB -0.332 29.335 29.700 -0.056 0.000 0.748 57 E HN 0.463 nan 8.360 nan 0.000 0.449 58 K N 1.186 121.532 120.400 -0.091 0.000 2.103 58 K HA -0.124 4.369 4.320 0.288 0.000 0.207 58 K C 2.207 178.789 176.600 -0.030 0.000 1.048 58 K CA 1.186 57.446 56.287 -0.045 0.000 0.930 58 K CB -0.826 31.639 32.500 -0.059 0.000 0.716 58 K HN 0.171 nan 8.250 nan 0.000 0.444 59 C N -0.327 118.918 119.300 -0.092 0.000 2.432 59 C HA -0.094 4.539 4.460 0.288 0.000 0.277 59 C C 2.149 177.212 174.990 0.121 0.000 1.249 59 C CA 0.744 59.737 59.018 -0.042 0.000 1.725 59 C CB -1.310 26.351 27.740 -0.132 0.000 2.028 59 C HN 0.688 nan 8.230 nan 0.000 0.477 60 W N 1.253 122.581 121.300 0.047 0.000 2.342 60 W HA -0.048 4.784 4.660 0.287 0.000 0.297 60 W C 2.475 178.969 176.519 -0.041 0.000 1.213 60 W CA 1.106 58.477 57.345 0.043 0.000 1.251 60 W CB -1.142 28.388 29.460 0.117 0.000 1.136 60 W HN 0.492 nan 8.180 nan 0.000 0.526 61 K N -0.057 120.457 120.400 0.190 0.000 2.097 61 K HA -0.110 4.383 4.320 0.288 0.000 0.205 61 K C 2.068 178.685 176.600 0.030 0.000 1.050 61 K CA 1.091 57.423 56.287 0.074 0.000 0.938 61 K CB -0.674 31.857 32.500 0.052 0.000 0.718 61 K HN 0.162 nan 8.250 nan 0.000 0.442 62 L N 0.528 121.773 121.223 0.037 0.000 2.056 62 L HA -0.144 4.368 4.340 0.288 0.000 0.207 62 L C 2.569 179.438 176.870 -0.002 0.000 1.078 62 L CA 1.132 55.981 54.840 0.015 0.000 0.749 62 L CB -0.292 41.779 42.059 0.020 0.000 0.901 62 L HN 0.225 nan 8.230 nan 0.000 0.433 63 M N -0.838 118.773 119.600 0.018 0.000 2.159 63 M HA -0.232 4.421 4.480 0.288 0.000 0.263 63 M C 1.845 178.091 176.300 -0.091 0.000 1.063 63 M CA 1.506 56.780 55.300 -0.042 0.000 1.110 63 M CB -0.432 32.175 32.600 0.012 0.000 1.374 63 M HN 0.252 nan 8.290 nan 0.000 0.411 64 D N 0.418 120.774 120.400 -0.074 0.000 2.123 64 D HA -0.194 4.619 4.640 0.288 0.000 0.196 64 D C 1.878 178.111 176.300 -0.112 0.000 0.992 64 D CA 1.330 55.262 54.000 -0.114 0.000 0.833 64 D CB -0.059 40.680 40.800 -0.101 0.000 0.954 64 D HN 0.335 nan 8.370 nan 0.000 0.455 65 K N 0.636 120.983 120.400 -0.088 0.000 2.097 65 K HA -0.103 4.390 4.320 0.288 0.000 0.205 65 K C 2.088 178.598 176.600 -0.149 0.000 1.050 65 K CA 0.721 56.947 56.287 -0.102 0.000 0.938 65 K CB 0.056 32.514 32.500 -0.070 0.000 0.718 65 K HN -0.091 nan 8.250 nan 0.000 0.442 66 V N 0.676 120.510 119.914 -0.133 0.000 2.407 66 V HA -0.231 4.062 4.120 0.288 0.000 0.248 66 V C 2.274 178.245 176.094 -0.205 0.000 1.055 66 V CA 1.505 63.708 62.300 -0.161 0.000 1.049 66 V CB -0.175 31.578 31.823 -0.117 0.000 0.662 66 V HN 0.175 nan 8.190 nan 0.000 0.455 67 V N 1.386 121.188 119.914 -0.186 0.000 2.261 67 V HA -0.291 4.001 4.120 0.288 0.000 0.246 67 V C 2.707 178.698 176.094 -0.173 0.000 1.047 67 V CA 2.590 64.781 62.300 -0.181 0.000 1.015 67 V CB -0.919 30.800 31.823 -0.173 0.000 0.642 67 V HN 0.715 nan 8.190 nan 0.000 0.446 68 R N -0.008 120.393 120.500 -0.165 0.000 2.120 68 R HA -0.166 4.347 4.340 0.288 0.000 0.234 68 R C 2.160 178.345 176.300 -0.192 0.000 1.123 68 R CA 1.627 57.638 56.100 -0.148 0.000 0.975 68 R CB -0.684 29.541 30.300 -0.124 0.000 0.866 68 R HN 0.356 nan 8.270 nan 0.000 0.446 69 L N 1.226 122.266 121.223 -0.305 0.000 2.046 69 L HA -0.091 4.422 4.340 0.288 0.000 0.208 69 L C 2.057 178.638 176.870 -0.482 0.000 1.077 69 L CA 1.288 55.799 54.840 -0.549 0.000 0.747 69 L CB -0.491 40.990 42.059 -0.963 0.000 0.896 69 L HN 0.377 nan 8.230 nan 0.000 0.432 70 C N -1.151 117.972 119.300 -0.295 0.000 2.562 70 C HA -0.010 4.622 4.460 0.288 0.000 0.266 70 C C 2.290 177.276 174.990 -0.007 0.000 1.382 70 C CA -0.074 58.918 59.018 -0.043 0.000 1.742 70 C CB -1.003 26.731 27.740 -0.009 0.000 1.812 70 C HN 0.534 nan 8.230 nan 0.000 0.559 71 Q N 0.738 120.504 119.800 -0.057 0.000 2.403 71 Q HA 0.038 4.550 4.340 0.288 0.000 0.203 71 Q C 0.575 176.575 176.000 -0.001 0.000 0.932 71 Q CA -0.112 55.675 55.803 -0.026 0.000 0.945 71 Q CB -0.117 28.589 28.738 -0.054 0.000 1.045 71 Q HN 0.545 nan 8.270 nan 0.000 0.511 72 N N 2.034 120.744 118.700 0.017 0.000 2.414 72 N HA -0.034 4.879 4.740 0.288 0.000 0.268 72 N C -1.965 173.557 175.510 0.020 0.000 1.286 72 N CA -1.087 51.978 53.050 0.025 0.000 0.896 72 N CB 1.106 39.657 38.487 0.108 0.000 1.093 72 N HN -0.074 nan 8.380 nan 0.000 0.480 73 P HA -0.174 nan 4.420 nan 0.000 0.217 73 P C 0.853 178.128 177.300 -0.041 0.000 1.151 73 P CA 1.643 64.729 63.100 -0.024 0.000 0.849 73 P CB 0.271 31.946 31.700 -0.042 0.000 0.787 74 K N -0.658 119.656 120.400 -0.143 0.000 2.103 74 K HA -0.132 4.361 4.320 0.288 0.000 0.207 74 K C 2.034 178.647 176.600 0.023 0.000 1.048 74 K CA 1.136 57.291 56.287 -0.221 0.000 0.930 74 K CB -0.759 31.234 32.500 -0.844 0.000 0.716 74 K HN 0.225 nan 8.250 nan 0.000 0.444 75 L N 0.434 121.752 121.223 0.158 0.000 2.131 75 L HA -0.121 4.392 4.340 0.288 0.000 0.210 75 L C 1.226 178.187 176.870 0.152 0.000 1.092 75 L CA 0.753 55.741 54.840 0.248 0.000 0.759 75 L CB -0.561 41.669 42.059 0.286 0.000 0.903 75 L HN 0.305 nan 8.230 nan 0.000 0.435 76 A N 0.024 122.909 122.820 0.108 0.000 2.783 76 A HA -0.219 4.273 4.320 0.288 0.000 0.292 76 A C 0.425 178.071 177.584 0.104 0.000 1.495 76 A CA 0.276 52.364 52.037 0.085 0.000 0.787 76 A CB -2.454 16.584 19.000 0.063 0.000 1.017 76 A HN 0.326 nan 8.150 nan 0.000 0.516 77 L N 0.236 121.547 121.223 0.146 0.000 2.584 77 L HA 0.159 4.671 4.340 0.288 0.000 0.272 77 L C 0.858 177.823 176.870 0.157 0.000 1.195 77 L CA 0.338 55.290 54.840 0.186 0.000 0.920 77 L CB 0.259 42.480 42.059 0.269 0.000 1.173 77 L HN 0.496 nan 8.230 nan 0.000 0.489 78 K N 2.467 122.915 120.400 0.079 0.000 2.218 78 K HA 0.092 4.585 4.320 0.288 0.000 0.276 78 K C 0.038 176.481 176.600 -0.262 0.000 1.022 78 K CA -0.361 55.900 56.287 -0.043 0.000 0.946 78 K CB 0.162 32.647 32.500 -0.025 0.000 1.000 78 K HN 0.387 nan 8.250 nan 0.000 0.468 79 N N 1.620 120.023 118.700 -0.494 0.000 2.892 79 N HA -0.037 4.875 4.740 0.288 0.000 0.300 79 N C -1.077 174.121 175.510 -0.521 0.000 1.211 79 N CA -0.145 52.312 53.050 -0.989 0.000 1.158 79 N CB 0.079 38.149 38.487 -0.695 0.000 1.455 79 N HN 0.572 nan 8.380 nan 0.000 0.524 80 S N 2.387 117.876 115.700 -0.352 0.000 2.547 80 S HA 0.463 5.106 4.470 0.288 0.000 0.281 80 S C -2.806 171.787 174.600 -0.011 0.000 1.118 80 S CA -1.500 56.614 58.200 -0.143 0.000 0.947 80 S CB 1.430 64.583 63.200 -0.078 0.000 1.053 80 S HN 0.185 nan 8.310 nan 0.000 0.482 81 P HA 0.231 nan 4.420 nan 0.000 0.267 81 P C -2.534 174.825 177.300 0.099 0.000 1.205 81 P CA -0.839 62.306 63.100 0.075 0.000 0.765 81 P CB 0.050 31.775 31.700 0.043 0.000 0.828 82 P HA 0.108 nan 4.420 nan 0.000 0.287 82 P C -1.459 175.974 177.300 0.223 0.000 1.281 82 P CA -0.186 63.003 63.100 0.148 0.000 0.781 82 P CB 0.433 32.200 31.700 0.111 0.000 0.903 83 Y N 4.695 125.028 120.300 0.056 0.000 2.478 83 Y HA 0.208 4.930 4.550 0.288 0.000 0.329 83 Y C 1.218 177.146 175.900 0.047 0.000 0.967 83 Y CA -1.256 56.874 58.100 0.049 0.000 1.255 83 Y CB 0.515 38.994 38.460 0.032 0.000 1.103 83 Y HN 0.224 nan 8.280 nan 0.000 0.497 84 I N 4.623 125.154 120.570 -0.065 0.000 2.315 84 I HA -0.264 4.079 4.170 0.288 0.000 0.251 84 I C 1.468 177.367 176.117 -0.364 0.000 1.125 84 I CA 1.557 62.763 61.300 -0.156 0.000 1.392 84 I CB -0.191 37.781 38.000 -0.048 0.000 1.065 84 I HN 0.658 nan 8.210 nan 0.000 0.424 85 L N -0.046 120.735 121.223 -0.736 0.000 2.265 85 L HA -0.169 4.344 4.340 0.288 0.000 0.215 85 L C 1.842 178.443 176.870 -0.448 0.000 1.117 85 L CA 1.574 56.012 54.840 -0.671 0.000 0.782 85 L CB -1.187 40.338 42.059 -0.890 0.000 0.914 85 L HN 0.284 nan 8.230 nan 0.000 0.441 86 D N -1.828 118.338 120.400 -0.390 0.000 2.338 86 D HA 0.047 4.860 4.640 0.288 0.000 0.224 86 D C 2.337 178.611 176.300 -0.044 0.000 0.967 86 D CA 0.408 54.358 54.000 -0.082 0.000 0.896 86 D CB 0.142 41.013 40.800 0.119 0.000 1.028 86 D HN 0.141 nan 8.370 nan 0.000 0.493 87 L N 0.530 121.723 121.223 -0.050 0.000 2.012 87 L HA -0.152 4.360 4.340 0.288 0.000 0.210 87 L C 2.471 179.314 176.870 -0.046 0.000 1.073 87 L CA 0.924 55.760 54.840 -0.007 0.000 0.748 87 L CB -0.351 41.725 42.059 0.028 0.000 0.891 87 L HN 0.048 nan 8.230 nan 0.000 0.431 88 L N -0.787 120.345 121.223 -0.152 0.000 2.027 88 L HA -0.136 4.377 4.340 0.288 0.000 0.206 88 L C -0.076 176.770 176.870 -0.040 0.000 1.074 88 L CA 1.383 56.125 54.840 -0.162 0.000 0.745 88 L CB -1.638 40.255 42.059 -0.277 0.000 0.898 88 L HN 0.192 nan 8.230 nan 0.000 0.433 89 P HA -0.134 nan 4.420 nan 0.000 0.217 89 P C 0.844 178.201 177.300 0.094 0.000 1.150 89 P CA 1.262 64.367 63.100 0.009 0.000 0.832 89 P CB 0.019 31.698 31.700 -0.035 0.000 0.787 90 D N -1.608 118.829 120.400 0.062 0.000 2.178 90 D HA -0.096 4.717 4.640 0.288 0.000 0.201 90 D C 1.790 178.162 176.300 0.121 0.000 0.980 90 D CA 1.308 55.358 54.000 0.083 0.000 0.842 90 D CB -0.848 39.993 40.800 0.069 0.000 0.948 90 D HN 0.151 nan 8.370 nan 0.000 0.472 91 T N -0.102 114.535 114.554 0.138 0.000 2.777 91 T HA -0.166 4.356 4.350 0.288 0.000 0.266 91 T C 1.769 176.614 174.700 0.242 0.000 1.040 91 T CA 0.753 62.978 62.100 0.208 0.000 1.141 91 T CB -0.403 68.602 68.868 0.228 0.000 0.868 91 T HN 0.222 nan 8.240 nan 0.000 0.444 92 Y N 2.130 122.471 120.300 0.068 0.000 2.128 92 Y HA -0.207 4.516 4.550 0.288 0.000 0.284 92 Y C 2.648 178.497 175.900 -0.086 0.000 1.154 92 Y CA 1.683 59.754 58.100 -0.049 0.000 1.149 92 Y CB -0.527 37.774 38.460 -0.264 0.000 0.976 92 Y HN 0.043 nan 8.280 nan 0.000 0.505 93 Q N -0.413 119.278 119.800 -0.180 0.000 2.084 93 Q HA -0.237 4.275 4.340 0.288 0.000 0.202 93 Q C 2.375 178.286 176.000 -0.148 0.000 0.978 93 Q CA 2.267 57.917 55.803 -0.255 0.000 0.844 93 Q CB -0.870 27.847 28.738 -0.035 0.000 0.898 93 Q HN 0.720 nan 8.270 nan 0.000 0.426 94 H N -0.622 118.403 119.070 -0.075 0.000 2.389 94 H HA -0.033 4.693 4.556 0.284 0.000 0.299 94 H C 1.847 177.153 175.328 -0.036 0.000 1.081 94 H CA 1.385 57.412 56.048 -0.036 0.000 1.345 94 H CB 0.173 29.939 29.762 0.006 0.000 1.393 94 H HN 0.272 nan 8.280 nan 0.000 0.520 95 L N 0.131 121.391 121.223 0.062 0.000 2.083 95 L HA -0.167 4.346 4.340 0.288 0.000 0.209 95 L C 2.924 179.845 176.870 0.086 0.000 1.083 95 L CA 0.916 55.837 54.840 0.134 0.000 0.752 95 L CB -0.273 42.052 42.059 0.444 0.000 0.899 95 L HN 0.192 nan 8.230 nan 0.000 0.433 96 R N -0.689 119.750 120.500 -0.100 0.000 2.081 96 R HA -0.134 4.379 4.340 0.288 0.000 0.235 96 R C 2.271 178.504 176.300 -0.111 0.000 1.131 96 R CA 1.886 57.893 56.100 -0.156 0.000 0.960 96 R CB -0.557 29.423 30.300 -0.532 0.000 0.856 96 R HN 0.351 nan 8.270 nan 0.000 0.436 97 T N 1.407 115.852 114.554 -0.183 0.000 2.708 97 T HA -0.099 4.424 4.350 0.288 0.000 0.266 97 T C 1.921 176.537 174.700 -0.141 0.000 1.037 97 T CA 1.200 63.194 62.100 -0.176 0.000 1.146 97 T CB -0.156 68.555 68.868 -0.262 0.000 0.865 97 T HN 0.149 nan 8.240 nan 0.000 0.435 98 I N 0.855 121.302 120.570 -0.205 0.000 2.163 98 I HA -0.171 4.172 4.170 0.288 0.000 0.243 98 I C 2.331 178.452 176.117 0.005 0.000 1.085 98 I CA 1.326 62.543 61.300 -0.140 0.000 1.347 98 I CB -0.474 37.276 38.000 -0.415 0.000 1.044 98 I HN 0.199 nan 8.210 nan 0.000 0.408 99 L N -0.164 121.045 121.223 -0.023 0.000 2.079 99 L HA -0.243 4.270 4.340 0.288 0.000 0.210 99 L C 2.748 179.664 176.870 0.076 0.000 1.081 99 L CA 1.405 56.267 54.840 0.038 0.000 0.752 99 L CB -0.604 41.512 42.059 0.094 0.000 0.896 99 L HN 0.285 nan 8.230 nan 0.000 0.433 100 S N -0.108 115.615 115.700 0.038 0.000 2.368 100 S HA -0.178 4.465 4.470 0.288 0.000 0.225 100 S C 2.116 176.721 174.600 0.007 0.000 1.030 100 S CA 1.173 59.384 58.200 0.017 0.000 0.999 100 S CB -0.086 63.104 63.200 -0.017 0.000 0.844 100 S HN 0.334 nan 8.310 nan 0.000 0.459 101 R N -1.027 119.477 120.500 0.006 0.000 2.148 101 R HA -0.013 4.500 4.340 0.288 0.000 0.227 101 R C 0.536 176.704 176.300 -0.220 0.000 1.103 101 R CA 1.085 57.128 56.100 -0.095 0.000 0.983 101 R CB -0.179 30.055 30.300 -0.110 0.000 0.874 101 R HN 0.506 nan 8.270 nan 0.000 0.451 102 Y N 0.587 120.864 120.300 -0.038 0.000 2.746 102 Y HA 0.143 4.869 4.550 0.293 0.000 0.312 102 Y C -0.107 175.776 175.900 -0.028 0.000 1.117 102 Y CA -0.709 57.370 58.100 -0.036 0.000 1.324 102 Y CB -0.119 38.299 38.460 -0.069 0.000 1.173 102 Y HN -0.120 nan 8.280 nan 0.000 0.529 103 E N 0.624 120.856 120.200 0.053 0.000 2.585 103 E HA 0.220 4.743 4.350 0.288 0.000 0.252 103 E C 1.410 178.032 176.600 0.035 0.000 0.981 103 E CA 1.446 57.870 56.400 0.039 0.000 0.943 103 E CB -0.046 29.661 29.700 0.012 0.000 0.923 103 E HN 0.636 nan 8.360 nan 0.000 0.486 104 G N 4.787 113.611 108.800 0.040 0.000 2.708 104 G HA2 -0.432 3.701 3.960 0.288 0.000 0.229 104 G HA3 -0.432 3.701 3.960 0.288 0.000 0.229 104 G C 0.514 175.440 174.900 0.044 0.000 1.236 104 G CA 0.656 45.775 45.100 0.033 0.000 0.749 104 G HN 0.618 nan 8.290 nan 0.000 0.515 105 K N 1.117 121.555 120.400 0.064 0.000 3.100 105 K HA 0.541 5.033 4.320 0.288 0.000 0.256 105 K C 1.740 178.412 176.600 0.119 0.000 1.146 105 K CA -0.107 56.234 56.287 0.089 0.000 1.233 105 K CB 0.071 32.631 32.500 0.100 0.000 1.226 105 K HN 0.244 nan 8.250 nan 0.000 0.442 106 M N 0.966 120.608 119.600 0.070 0.000 2.358 106 M HA -0.139 4.514 4.480 0.288 0.000 0.264 106 M C 1.880 178.178 176.300 -0.003 0.000 1.064 106 M CA 1.492 56.807 55.300 0.026 0.000 1.093 106 M CB -0.658 31.949 32.600 0.013 0.000 1.401 106 M HN 0.576 nan 8.290 nan 0.000 0.440 107 E N -0.105 120.104 120.200 0.015 0.000 2.077 107 E HA -0.159 4.363 4.350 0.288 0.000 0.193 107 E C 1.607 178.204 176.600 -0.004 0.000 0.989 107 E CA 1.779 58.182 56.400 0.005 0.000 0.800 107 E CB 0.214 29.923 29.700 0.014 0.000 0.746 107 E HN 0.407 nan 8.360 nan 0.000 0.452 108 T N 1.477 116.043 114.554 0.020 0.000 2.746 108 T HA -0.173 4.350 4.350 0.288 0.000 0.267 108 T C 1.769 176.414 174.700 -0.092 0.000 1.039 108 T CA 1.218 63.329 62.100 0.017 0.000 1.142 108 T CB -0.268 68.673 68.868 0.122 0.000 0.866 108 T HN 0.133 nan 8.240 nan 0.000 0.444 109 L N 1.441 122.533 121.223 -0.218 0.000 2.056 109 L HA 0.179 4.691 4.340 0.288 0.000 0.207 109 L C 2.537 179.266 176.870 -0.235 0.000 1.078 109 L CA 1.886 56.412 54.840 -0.525 0.000 0.749 109 L CB -1.120 40.406 42.059 -0.889 0.000 0.901 109 L HN 0.288 nan 8.230 nan 0.000 0.433 110 G N -1.351 107.394 108.800 -0.092 0.000 2.471 110 G HA2 -0.187 3.945 3.960 0.288 0.000 0.219 110 G HA3 -0.187 3.945 3.960 0.288 0.000 0.219 110 G C 1.343 176.256 174.900 0.021 0.000 1.125 110 G CA 0.679 45.797 45.100 0.028 0.000 0.775 110 G HN 0.567 nan 8.290 nan 0.000 0.548 111 E N 0.033 120.221 120.200 -0.020 0.000 2.447 111 E HA 0.013 4.536 4.350 0.288 0.000 0.195 111 E C 0.664 177.241 176.600 -0.039 0.000 1.028 111 E CA -0.518 55.869 56.400 -0.022 0.000 0.876 111 E CB 0.145 29.831 29.700 -0.023 0.000 0.885 111 E HN 0.269 nan 8.360 nan 0.000 0.500 112 N N 2.503 121.164 118.700 -0.066 0.000 2.414 112 N HA -0.117 4.796 4.740 0.288 0.000 0.268 112 N C 0.752 176.245 175.510 -0.029 0.000 1.286 112 N CA 0.399 53.374 53.050 -0.125 0.000 0.896 112 N CB 0.934 39.282 38.487 -0.232 0.000 1.093 112 N HN 0.196 nan 8.380 nan 0.000 0.480 113 E N 4.038 124.213 120.200 -0.042 0.000 2.065 113 E HA -0.312 4.210 4.350 0.288 0.000 0.201 113 E C 1.203 177.808 176.600 0.008 0.000 1.016 113 E CA 1.558 57.951 56.400 -0.011 0.000 0.818 113 E CB -0.188 29.520 29.700 0.013 0.000 0.749 113 E HN 0.779 nan 8.360 nan 0.000 0.453 114 Y N -0.027 120.277 120.300 0.007 0.000 2.145 114 Y HA -0.255 4.329 4.550 0.058 0.000 0.286 114 Y C 1.982 177.996 175.900 0.191 0.000 1.145 114 Y CA 1.961 60.120 58.100 0.098 0.000 1.148 114 Y CB -0.634 37.961 38.460 0.225 0.000 0.981 114 Y HN 0.181 nan 8.280 nan 0.000 0.507 115 F N 1.199 121.121 119.950 -0.047 0.000 2.126 115 F HA -0.176 4.513 4.527 0.271 0.000 0.299 115 F C 2.357 178.070 175.800 -0.145 0.000 1.096 115 F CA 1.860 59.802 58.000 -0.096 0.000 1.255 115 F CB -0.457 38.541 39.000 -0.003 0.000 0.997 115 F HN -0.029 nan 8.300 nan 0.000 0.479 116 R N -0.544 119.880 120.500 -0.127 0.000 2.081 116 R HA -0.131 4.382 4.340 0.288 0.000 0.235 116 R C 2.144 178.283 176.300 -0.268 0.000 1.131 116 R CA 1.644 57.622 56.100 -0.203 0.000 0.960 116 R CB -0.847 29.392 30.300 -0.102 0.000 0.856 116 R HN 0.236 nan 8.270 nan 0.000 0.436 117 V N 0.695 120.426 119.914 -0.304 0.000 2.358 117 V HA -0.234 4.059 4.120 0.288 0.000 0.246 117 V C 1.927 177.823 176.094 -0.329 0.000 1.047 117 V CA 1.646 63.732 62.300 -0.355 0.000 1.035 117 V CB -0.562 30.934 31.823 -0.544 0.000 0.658 117 V HN 0.200 nan 8.190 nan 0.000 0.452 118 F N 0.131 119.733 119.950 -0.580 0.000 2.075 118 F HA -0.224 4.455 4.527 0.253 0.000 0.297 118 F C 2.431 177.997 175.800 -0.390 0.000 1.113 118 F CA 1.889 59.586 58.000 -0.506 0.000 1.218 118 F CB -0.164 38.439 39.000 -0.662 0.000 0.984 118 F HN 0.027 nan 8.300 nan 0.000 0.472 119 M N 0.307 119.670 119.600 -0.396 0.000 2.159 119 M HA -0.208 4.445 4.480 0.288 0.000 0.263 119 M C 2.204 178.309 176.300 -0.326 0.000 1.063 119 M CA 1.682 56.738 55.300 -0.407 0.000 1.110 119 M CB -1.543 30.739 32.600 -0.529 0.000 1.374 119 M HN 0.390 nan 8.290 nan 0.000 0.411 120 E N 0.336 120.369 120.200 -0.279 0.000 2.077 120 E HA -0.249 4.274 4.350 0.288 0.000 0.193 120 E C 1.820 178.309 176.600 -0.185 0.000 0.989 120 E CA 1.567 57.854 56.400 -0.189 0.000 0.800 120 E CB -0.040 29.581 29.700 -0.131 0.000 0.746 120 E HN 0.439 nan 8.360 nan 0.000 0.452 121 N N 0.071 118.624 118.700 -0.245 0.000 2.188 121 N HA -0.152 4.760 4.740 0.288 0.000 0.184 121 N C 1.798 177.146 175.510 -0.271 0.000 1.018 121 N CA 0.738 53.647 53.050 -0.235 0.000 0.858 121 N CB -0.198 38.140 38.487 -0.248 0.000 0.989 121 N HN 0.208 nan 8.380 nan 0.000 0.426 122 L N -0.119 120.866 121.223 -0.396 0.000 2.046 122 L HA 0.012 4.524 4.340 0.288 0.000 0.208 122 L C 1.916 178.737 176.870 -0.082 0.000 1.077 122 L CA 1.576 56.263 54.840 -0.255 0.000 0.747 122 L CB -0.674 41.189 42.059 -0.326 0.000 0.896 122 L HN 0.179 nan 8.230 nan 0.000 0.432 123 M N -0.716 118.814 119.600 -0.116 0.000 2.132 123 M HA -0.142 4.511 4.480 0.288 0.000 0.263 123 M C 2.188 178.464 176.300 -0.041 0.000 1.065 123 M CA 1.469 56.730 55.300 -0.065 0.000 1.122 123 M CB -0.635 31.913 32.600 -0.087 0.000 1.365 123 M HN 0.050 nan 8.290 nan 0.000 0.411 124 K N 0.156 120.515 120.400 -0.068 0.000 2.026 124 K HA -0.135 4.358 4.320 0.288 0.000 0.208 124 K C 1.901 178.473 176.600 -0.047 0.000 1.048 124 K CA 1.286 57.538 56.287 -0.058 0.000 0.929 124 K CB -0.133 32.322 32.500 -0.074 0.000 0.713 124 K HN 0.195 nan 8.250 nan 0.000 0.439 125 K N 0.136 120.495 120.400 -0.068 0.000 2.057 125 K HA -0.080 4.413 4.320 0.288 0.000 0.206 125 K C 2.172 178.844 176.600 0.120 0.000 1.050 125 K CA 1.800 58.032 56.287 -0.091 0.000 0.935 125 K CB -0.710 31.609 32.500 -0.302 0.000 0.715 125 K HN 0.451 nan 8.250 nan 0.000 0.439 126 T N -0.677 114.008 114.554 0.219 0.000 2.777 126 T HA -0.071 4.452 4.350 0.288 0.000 0.266 126 T C 1.902 176.679 174.700 0.129 0.000 1.040 126 T CA 0.965 63.211 62.100 0.243 0.000 1.141 126 T CB -0.058 68.894 68.868 0.140 0.000 0.868 126 T HN 0.154 nan 8.240 nan 0.000 0.444 127 K N 1.095 121.534 120.400 0.066 0.000 2.057 127 K HA -0.094 4.399 4.320 0.288 0.000 0.207 127 K C 2.813 179.440 176.600 0.045 0.000 1.049 127 K CA 1.552 57.863 56.287 0.040 0.000 0.931 127 K CB -0.215 32.291 32.500 0.010 0.000 0.714 127 K HN 0.526 nan 8.250 nan 0.000 0.440 128 Q N -0.096 119.724 119.800 0.033 0.000 2.084 128 Q HA -0.133 4.380 4.340 0.288 0.000 0.202 128 Q C 2.060 178.095 176.000 0.059 0.000 0.978 128 Q CA 1.843 57.656 55.803 0.017 0.000 0.844 128 Q CB -0.189 28.531 28.738 -0.031 0.000 0.898 128 Q HN 0.310 nan 8.270 nan 0.000 0.426 129 T N 1.246 115.876 114.554 0.125 0.000 2.777 129 T HA -0.087 4.436 4.350 0.288 0.000 0.266 129 T C 1.893 176.759 174.700 0.277 0.000 1.040 129 T CA 0.908 63.137 62.100 0.215 0.000 1.141 129 T CB -0.151 68.915 68.868 0.330 0.000 0.868 129 T HN 0.192 nan 8.240 nan 0.000 0.444 130 I N 1.182 121.863 120.570 0.184 0.000 2.226 130 I HA -0.161 4.182 4.170 0.288 0.000 0.245 130 I C 2.642 178.850 176.117 0.152 0.000 1.100 130 I CA 0.948 62.340 61.300 0.153 0.000 1.374 130 I CB -0.329 37.711 38.000 0.066 0.000 1.057 130 I HN 0.171 nan 8.210 nan 0.000 0.413 131 S N 0.764 116.521 115.700 0.095 0.000 2.399 131 S HA -0.155 4.488 4.470 0.288 0.000 0.231 131 S C 1.895 176.524 174.600 0.049 0.000 1.022 131 S CA 1.030 59.265 58.200 0.058 0.000 0.983 131 S CB -0.365 62.849 63.200 0.024 0.000 0.803 131 S HN 0.298 nan 8.310 nan 0.000 0.480 132 L N 0.891 122.143 121.223 0.049 0.000 2.012 132 L HA -0.014 4.499 4.340 0.288 0.000 0.210 132 L C 1.820 178.638 176.870 -0.086 0.000 1.073 132 L CA 1.779 56.593 54.840 -0.042 0.000 0.748 132 L CB -0.779 41.228 42.059 -0.087 0.000 0.891 132 L HN 0.205 nan 8.230 nan 0.000 0.431 133 F N 0.481 120.411 119.950 -0.033 0.000 2.113 133 F HA -0.208 4.490 4.527 0.286 0.000 0.297 133 F C 2.478 178.250 175.800 -0.047 0.000 1.103 133 F CA 2.038 60.010 58.000 -0.047 0.000 1.248 133 F CB -0.522 38.467 39.000 -0.018 0.000 0.999 133 F HN 0.194 nan 8.300 nan 0.000 0.475 134 K N 0.280 120.779 120.400 0.165 0.000 2.148 134 K HA -0.150 4.343 4.320 0.288 0.000 0.204 134 K C 1.474 178.093 176.600 0.031 0.000 1.050 134 K CA 1.967 58.305 56.287 0.085 0.000 0.942 134 K CB -0.398 32.140 32.500 0.064 0.000 0.724 134 K HN 0.275 nan 8.250 nan 0.000 0.446 135 E N 0.212 120.415 120.200 0.006 0.000 2.276 135 E HA 0.043 4.565 4.350 0.288 0.000 0.193 135 E C 2.019 178.586 176.600 -0.055 0.000 0.983 135 E CA 0.472 56.859 56.400 -0.022 0.000 0.861 135 E CB 0.307 29.992 29.700 -0.025 0.000 0.817 135 E HN 0.556 nan 8.360 nan 0.000 0.485 136 G N 1.181 109.925 108.800 -0.094 0.000 2.464 136 G HA2 -0.143 3.989 3.960 0.288 0.000 0.217 136 G HA3 -0.143 3.989 3.960 0.288 0.000 0.217 136 G C 0.381 175.188 174.900 -0.155 0.000 1.138 136 G CA 0.534 45.544 45.100 -0.150 0.000 0.793 136 G HN 0.086 nan 8.290 nan 0.000 0.539 137 K N -0.314 120.014 120.400 -0.120 0.000 1.867 137 K HA -0.283 4.209 4.320 0.288 0.000 0.140 137 K C 1.882 178.343 176.600 -0.232 0.000 1.408 137 K CA 1.671 57.900 56.287 -0.097 0.000 0.461 137 K CB -0.973 31.503 32.500 -0.041 0.000 0.594 137 K HN 0.359 nan 8.250 nan 0.000 0.888 138 E N 2.357 122.485 120.200 -0.119 0.000 2.265 138 E HA -0.192 4.330 4.350 0.288 0.000 0.196 138 E C 1.660 178.129 176.600 -0.218 0.000 0.996 138 E CA 1.572 57.914 56.400 -0.097 0.000 0.832 138 E CB -0.264 29.482 29.700 0.076 0.000 0.756 138 E HN 0.412 nan 8.360 nan 0.000 0.491 139 R N -0.263 120.116 120.500 -0.202 0.000 2.193 139 R HA 0.036 4.549 4.340 0.288 0.000 0.229 139 R C 2.251 178.395 176.300 -0.259 0.000 1.110 139 R CA 1.168 57.164 56.100 -0.173 0.000 0.988 139 R CB -0.250 29.970 30.300 -0.133 0.000 0.871 139 R HN 0.209 nan 8.270 nan 0.000 0.458 140 M N -0.311 119.004 119.600 -0.475 0.000 2.213 140 M HA -0.149 4.504 4.480 0.288 0.000 0.263 140 M C 1.353 177.460 176.300 -0.321 0.000 1.062 140 M CA 1.634 56.623 55.300 -0.519 0.000 1.105 140 M CB -0.584 31.572 32.600 -0.740 0.000 1.385 140 M HN 0.117 nan 8.290 nan 0.000 0.417 141 Y N 0.206 120.501 120.300 -0.007 0.000 2.523 141 Y HA 0.167 4.889 4.550 0.288 0.000 0.279 141 Y C 0.571 176.474 175.900 0.004 0.000 1.139 141 Y CA -0.584 57.525 58.100 0.015 0.000 1.296 141 Y CB -0.840 37.638 38.460 0.031 0.000 1.045 141 Y HN 0.272 nan 8.280 nan 0.000 0.538 142 E N 1.978 122.216 120.200 0.063 0.000 2.003 142 E HA 0.082 4.605 4.350 0.288 0.000 0.279 142 E C -0.210 176.398 176.600 0.013 0.000 1.132 142 E CA -0.399 56.023 56.400 0.037 0.000 0.888 142 E CB 0.442 30.145 29.700 0.004 0.000 1.056 142 E HN 0.087 nan 8.360 nan 0.000 0.399 143 E N 3.212 123.430 120.200 0.029 0.000 2.442 143 E HA -0.123 4.400 4.350 0.288 0.000 0.262 143 E C 0.084 176.684 176.600 0.000 0.000 1.004 143 E CA 0.648 57.058 56.400 0.017 0.000 0.928 143 E CB 0.178 29.893 29.700 0.025 0.000 0.937 143 E HN 0.496 nan 8.360 nan 0.000 0.446 144 N N 0.499 119.195 118.700 -0.006 0.000 2.980 144 N HA -0.200 4.712 4.740 0.288 0.000 0.219 144 N C -0.614 174.881 175.510 -0.025 0.000 0.883 144 N CA 1.170 54.211 53.050 -0.014 0.000 1.018 144 N CB -1.980 36.499 38.487 -0.013 0.000 1.041 144 N HN 0.557 nan 8.380 nan 0.000 0.592 145 S N 0.171 115.851 115.700 -0.033 0.000 2.603 145 S HA 0.271 4.913 4.470 0.288 0.000 0.268 145 S C 1.339 175.903 174.600 -0.059 0.000 1.317 145 S CA -0.357 57.814 58.200 -0.048 0.000 1.012 145 S CB 1.965 65.127 63.200 -0.063 0.000 0.926 145 S HN 0.044 nan 8.310 nan 0.000 0.539 146 Q N 0.856 120.619 119.800 -0.062 0.000 2.084 146 Q HA -0.015 4.498 4.340 0.288 0.000 0.202 146 Q C -0.566 175.379 176.000 -0.091 0.000 0.978 146 Q CA 1.786 57.549 55.803 -0.067 0.000 0.844 146 Q CB -1.993 26.708 28.738 -0.061 0.000 0.898 146 Q HN 0.638 nan 8.270 nan 0.000 0.426 147 P HA -0.136 nan 4.420 nan 0.000 0.215 147 P C 1.226 178.417 177.300 -0.181 0.000 1.153 147 P CA 1.350 64.351 63.100 -0.166 0.000 0.853 147 P CB -0.022 31.555 31.700 -0.205 0.000 0.788 148 R N 0.222 120.632 120.500 -0.150 0.000 2.075 148 R HA -0.111 4.402 4.340 0.288 0.000 0.232 148 R C 2.302 178.559 176.300 -0.072 0.000 1.126 148 R CA 1.577 57.606 56.100 -0.118 0.000 0.963 148 R CB -1.187 29.069 30.300 -0.074 0.000 0.858 148 R HN -0.115 nan 8.270 nan 0.000 0.435 149 R N 0.825 121.289 120.500 -0.060 0.000 2.105 149 R HA -0.027 4.486 4.340 0.288 0.000 0.239 149 R C 1.533 177.804 176.300 -0.048 0.000 1.135 149 R CA 2.018 58.095 56.100 -0.038 0.000 0.967 149 R CB -0.753 29.526 30.300 -0.036 0.000 0.861 149 R HN 0.325 nan 8.270 nan 0.000 0.442 150 N N 0.414 119.068 118.700 -0.077 0.000 2.166 150 N HA -0.160 4.752 4.740 0.288 0.000 0.186 150 N C 1.549 177.014 175.510 -0.074 0.000 1.019 150 N CA 1.317 54.314 53.050 -0.088 0.000 0.856 150 N CB -0.360 38.064 38.487 -0.106 0.000 0.993 150 N HN 0.218 nan 8.380 nan 0.000 0.426 151 L N 1.336 122.512 121.223 -0.079 0.000 2.056 151 L HA -0.065 4.448 4.340 0.288 0.000 0.207 151 L C 1.966 178.856 176.870 0.032 0.000 1.078 151 L CA 1.637 56.459 54.840 -0.030 0.000 0.749 151 L CB -1.081 40.933 42.059 -0.075 0.000 0.901 151 L HN 0.059 nan 8.230 nan 0.000 0.433 152 T N -0.498 114.069 114.554 0.023 0.000 2.708 152 T HA -0.250 4.273 4.350 0.288 0.000 0.266 152 T C 1.884 176.616 174.700 0.054 0.000 1.037 152 T CA 1.823 63.956 62.100 0.055 0.000 1.146 152 T CB -0.216 68.682 68.868 0.050 0.000 0.865 152 T HN 0.339 nan 8.240 nan 0.000 0.435 153 K N 0.544 120.953 120.400 0.015 0.000 2.057 153 K HA -0.040 4.453 4.320 0.288 0.000 0.207 153 K C 2.132 178.704 176.600 -0.046 0.000 1.049 153 K CA 0.895 57.178 56.287 -0.006 0.000 0.931 153 K CB -0.187 32.251 32.500 -0.105 0.000 0.714 153 K HN 0.163 nan 8.250 nan 0.000 0.440 154 L N 1.092 122.276 121.223 -0.064 0.000 2.131 154 L HA -0.128 4.385 4.340 0.288 0.000 0.210 154 L C 2.259 179.129 176.870 -0.000 0.000 1.092 154 L CA 1.486 56.253 54.840 -0.122 0.000 0.759 154 L CB -1.061 40.962 42.059 -0.060 0.000 0.903 154 L HN 0.238 nan 8.230 nan 0.000 0.435 155 S N 0.100 115.885 115.700 0.141 0.000 2.368 155 S HA -0.146 4.496 4.470 0.288 0.000 0.225 155 S C 1.950 176.626 174.600 0.126 0.000 1.030 155 S CA 0.919 59.254 58.200 0.225 0.000 0.999 155 S CB -0.148 63.157 63.200 0.175 0.000 0.844 155 S HN 0.203 nan 8.310 nan 0.000 0.459 156 L N 1.521 122.767 121.223 0.038 0.000 2.046 156 L HA -0.052 4.460 4.340 0.288 0.000 0.208 156 L C 2.111 178.806 176.870 -0.292 0.000 1.077 156 L CA 1.235 56.006 54.840 -0.115 0.000 0.747 156 L CB -0.810 41.267 42.059 0.031 0.000 0.896 156 L HN 0.271 nan 8.230 nan 0.000 0.432 157 I N -1.240 119.274 120.570 -0.093 0.000 2.163 157 I HA -0.299 4.043 4.170 0.288 0.000 0.243 157 I C 2.508 178.597 176.117 -0.047 0.000 1.085 157 I CA 1.590 62.853 61.300 -0.061 0.000 1.347 157 I CB -1.151 36.724 38.000 -0.208 0.000 1.044 157 I HN 0.139 nan 8.210 nan 0.000 0.408 158 F N 1.050 121.014 119.950 0.022 0.000 2.171 158 F HA -0.186 4.513 4.527 0.287 0.000 0.300 158 F C 3.007 178.849 175.800 0.071 0.000 1.090 158 F CA 1.577 59.606 58.000 0.049 0.000 1.293 158 F CB -1.103 37.918 39.000 0.036 0.000 1.013 158 F HN 0.027 nan 8.300 nan 0.000 0.486 159 S N -1.019 114.792 115.700 0.185 0.000 2.356 159 S HA -0.197 4.445 4.470 0.288 0.000 0.223 159 S C 2.141 176.871 174.600 0.217 0.000 1.032 159 S CA 1.329 59.611 58.200 0.136 0.000 1.005 159 S CB -0.359 62.862 63.200 0.034 0.000 0.867 159 S HN 0.364 nan 8.310 nan 0.000 0.449 160 H N 1.090 120.290 119.070 0.217 0.000 2.387 160 H HA 0.049 4.777 4.556 0.287 0.000 0.299 160 H C 2.179 177.649 175.328 0.236 0.000 1.090 160 H CA 1.566 57.754 56.048 0.235 0.000 1.332 160 H CB -0.692 29.211 29.762 0.236 0.000 1.386 160 H HN 0.465 nan 8.280 nan 0.000 0.516 161 M N -0.386 119.431 119.600 0.361 0.000 2.117 161 M HA -0.132 4.521 4.480 0.288 0.000 0.262 161 M C 2.333 178.880 176.300 0.412 0.000 1.065 161 M CA 1.148 56.683 55.300 0.392 0.000 1.114 161 M CB -0.253 32.533 32.600 0.311 0.000 1.361 161 M HN 0.141 nan 8.290 nan 0.000 0.408 162 L N 0.777 122.187 121.223 0.312 0.000 2.056 162 L HA -0.047 4.466 4.340 0.288 0.000 0.207 162 L C 2.542 179.433 176.870 0.035 0.000 1.078 162 L CA 2.058 57.011 54.840 0.188 0.000 0.749 162 L CB -0.936 41.220 42.059 0.162 0.000 0.901 162 L HN 0.196 nan 8.230 nan 0.000 0.433 163 A N -0.811 122.052 122.820 0.072 0.000 1.908 163 A HA -0.274 4.219 4.320 0.288 0.000 0.218 163 A C 2.345 179.652 177.584 -0.462 0.000 1.181 163 A CA 1.864 53.898 52.037 -0.006 0.000 0.627 163 A CB -0.753 18.397 19.000 0.251 0.000 0.818 163 A HN 0.627 nan 8.150 nan 0.000 0.445 164 E N -0.621 119.212 120.200 -0.612 0.000 2.051 164 E HA -0.203 4.320 4.350 0.288 0.000 0.192 164 E C 1.944 178.232 176.600 -0.520 0.000 0.991 164 E CA 1.358 57.071 56.400 -1.144 0.000 0.799 164 E CB -0.203 29.313 29.700 -0.307 0.000 0.748 164 E HN 0.448 nan 8.360 nan 0.000 0.449 165 L N 1.511 122.630 121.223 -0.174 0.000 2.042 165 L HA -0.183 4.330 4.340 0.288 0.000 0.210 165 L C 2.046 178.879 176.870 -0.062 0.000 1.076 165 L CA 1.862 56.630 54.840 -0.120 0.000 0.749 165 L CB -0.171 41.684 42.059 -0.340 0.000 0.893 165 L HN -0.021 nan 8.230 nan 0.000 0.432 166 K N -1.009 119.241 120.400 -0.249 0.000 2.217 166 K HA 0.007 4.499 4.320 0.288 0.000 0.202 166 K C 1.935 178.498 176.600 -0.062 0.000 1.051 166 K CA 0.841 56.977 56.287 -0.252 0.000 0.952 166 K CB -0.395 31.910 32.500 -0.326 0.000 0.736 166 K HN 0.538 nan 8.250 nan 0.000 0.453 167 G N 1.162 109.873 108.800 -0.148 0.000 2.421 167 G HA2 -0.137 3.996 3.960 0.288 0.000 0.217 167 G HA3 -0.137 3.996 3.960 0.288 0.000 0.217 167 G C 1.374 176.326 174.900 0.086 0.000 1.143 167 G CA 0.263 45.393 45.100 0.050 0.000 0.784 167 G HN 0.047 nan 8.290 nan 0.000 0.541 168 I N -0.486 120.012 120.570 -0.120 0.000 2.585 168 I HA 0.240 4.583 4.170 0.288 0.000 0.254 168 I C 0.528 176.475 176.117 -0.283 0.000 1.129 168 I CA 0.374 61.514 61.300 -0.267 0.000 1.455 168 I CB -0.588 37.078 38.000 -0.557 0.000 1.111 168 I HN 0.020 nan 8.210 nan 0.000 0.433 169 F N 3.400 123.372 119.950 0.036 0.000 2.664 169 F HA 0.320 5.010 4.527 0.272 0.000 0.322 169 F C -2.070 173.845 175.800 0.192 0.000 1.324 169 F CA -2.192 55.898 58.000 0.151 0.000 1.154 169 F CB 0.089 39.240 39.000 0.252 0.000 1.236 169 F HN -0.094 nan 8.300 nan 0.000 0.532 170 P HA 0.022 nan 4.420 nan 0.000 0.267 170 P C 0.390 177.798 177.300 0.181 0.000 1.209 170 P CA 0.695 63.901 63.100 0.177 0.000 0.763 170 P CB 1.549 33.291 31.700 0.071 0.000 0.816 171 S N 2.348 118.175 115.700 0.211 0.000 3.228 171 S HA -0.187 4.455 4.470 0.288 0.000 0.282 171 S C 1.205 175.849 174.600 0.073 0.000 1.286 171 S CA 1.647 59.917 58.200 0.117 0.000 1.066 171 S CB -1.932 61.307 63.200 0.064 0.000 1.277 171 S HN 1.049 nan 8.310 nan 0.000 0.661 172 G N -0.840 108.025 108.800 0.108 0.000 2.234 172 G HA2 -0.260 3.873 3.960 0.288 0.000 0.235 172 G HA3 -0.260 3.873 3.960 0.288 0.000 0.235 172 G C -0.183 174.931 174.900 0.357 0.000 0.997 172 G CA 0.236 45.380 45.100 0.074 0.000 0.623 172 G HN 0.991 nan 8.290 nan 0.000 0.514 173 L N 1.100 122.509 121.223 0.311 0.000 2.325 173 L HA 0.813 5.326 4.340 0.288 0.000 0.279 173 L C 0.261 177.298 176.870 0.278 0.000 1.054 173 L CA -1.471 53.572 54.840 0.337 0.000 0.804 173 L CB 0.792 42.898 42.059 0.078 0.000 1.200 173 L HN 0.190 nan 8.230 nan 0.000 0.436 174 F N 4.073 124.084 119.950 0.102 0.000 2.571 174 F HA 0.175 4.846 4.527 0.240 0.000 0.384 174 F C 0.553 176.190 175.800 -0.273 0.000 1.058 174 F CA 0.419 58.115 58.000 -0.507 0.000 1.200 174 F CB 0.373 39.194 39.000 -0.299 0.000 1.077 174 F HN 0.536 nan 8.300 nan 0.000 0.558 175 Q N 4.718 123.868 119.800 -1.083 0.000 2.110 175 Q HA 0.215 4.727 4.340 0.288 0.000 0.232 175 Q C 1.719 177.199 176.000 -0.867 0.000 0.810 175 Q CA 0.471 55.813 55.803 -0.768 0.000 1.083 175 Q CB 0.664 29.197 28.738 -0.342 0.000 1.193 175 Q HN 0.940 nan 8.270 nan 0.000 0.471 176 G N 2.056 109.853 108.800 -1.671 0.000 2.440 176 G HA2 -0.265 3.868 3.960 0.288 0.000 0.218 176 G HA3 -0.265 3.868 3.960 0.288 0.000 0.218 176 G C 1.084 175.793 174.900 -0.318 0.000 1.154 176 G CA 1.208 45.817 45.100 -0.819 0.000 0.767 176 G HN 0.465 nan 8.290 nan 0.000 0.552 177 D N 0.650 120.865 120.400 -0.308 0.000 2.263 177 D HA -0.126 4.686 4.640 0.288 0.000 0.208 177 D C 1.823 178.123 176.300 -0.000 0.000 0.971 177 D CA 1.623 55.626 54.000 0.004 0.000 0.867 177 D CB -0.698 40.163 40.800 0.101 0.000 0.929 177 D HN 0.454 nan 8.370 nan 0.000 0.492 178 T N -3.324 111.185 114.554 -0.076 0.000 3.182 178 T HA 0.192 4.715 4.350 0.288 0.000 0.277 178 T C 0.237 174.915 174.700 -0.036 0.000 1.013 178 T CA -0.906 61.169 62.100 -0.042 0.000 0.900 178 T CB -1.023 67.801 68.868 -0.073 0.000 1.098 178 T HN 0.012 nan 8.240 nan 0.000 0.543 179 F N 3.426 123.282 119.950 -0.156 0.000 2.623 179 F HA 0.267 4.999 4.527 0.342 0.000 0.383 179 F C 0.693 176.438 175.800 -0.091 0.000 1.077 179 F CA -0.401 57.514 58.000 -0.142 0.000 1.268 179 F CB 0.496 39.392 39.000 -0.173 0.000 1.053 179 F HN 0.017 nan 8.300 nan 0.000 0.571 180 R N 7.728 127.782 120.500 -0.744 0.000 2.287 180 R HA 0.331 4.844 4.340 0.288 0.000 0.327 180 R C -0.537 175.518 176.300 -0.408 0.000 1.109 180 R CA -0.545 55.288 56.100 -0.445 0.000 1.013 180 R CB 0.351 30.434 30.300 -0.361 0.000 1.126 180 R HN 0.626 nan 8.270 nan 0.000 0.503 181 I N 2.601 123.138 120.570 -0.056 0.000 2.598 181 I HA -0.103 4.240 4.170 0.288 0.000 0.284 181 I C 1.590 177.700 176.117 -0.013 0.000 1.140 181 I CA 0.259 61.603 61.300 0.073 0.000 1.420 181 I CB 1.231 39.354 38.000 0.205 0.000 1.387 181 I HN 0.645 nan 8.210 nan 0.000 0.553 182 T N 4.811 119.344 114.554 -0.036 0.000 2.607 182 T HA -0.141 4.381 4.350 0.288 0.000 0.267 182 T C 0.842 175.528 174.700 -0.024 0.000 1.049 182 T CA 1.233 63.302 62.100 -0.051 0.000 1.162 182 T CB -0.094 68.737 68.868 -0.062 0.000 0.863 182 T HN 0.398 nan 8.240 nan 0.000 0.424 183 K N 1.604 122.000 120.400 -0.008 0.000 2.297 183 K HA 0.545 5.038 4.320 0.288 0.000 0.286 183 K C 1.217 177.817 176.600 0.001 0.000 1.053 183 K CA -0.100 56.191 56.287 0.008 0.000 0.940 183 K CB 0.964 33.484 32.500 0.035 0.000 1.019 183 K HN 0.182 nan 8.250 nan 0.000 0.475 184 A N 3.923 126.743 122.820 0.001 0.000 1.892 184 A HA -0.235 4.257 4.320 0.288 0.000 0.218 184 A C 1.418 178.974 177.584 -0.047 0.000 1.188 184 A CA 1.873 53.906 52.037 -0.007 0.000 0.631 184 A CB -0.236 18.767 19.000 0.005 0.000 0.822 184 A HN 0.765 nan 8.150 nan 0.000 0.447 185 D N 0.137 120.485 120.400 -0.086 0.000 2.117 185 D HA -0.091 4.722 4.640 0.288 0.000 0.197 185 D C 2.228 178.155 176.300 -0.622 0.000 0.987 185 D CA 1.562 55.402 54.000 -0.267 0.000 0.829 185 D CB -0.527 40.165 40.800 -0.180 0.000 0.961 185 D HN 0.474 nan 8.370 nan 0.000 0.460 186 A N 1.449 123.958 122.820 -0.519 0.000 1.902 186 A HA -0.022 4.471 4.320 0.288 0.000 0.217 186 A C 2.392 180.073 177.584 0.162 0.000 1.181 186 A CA 2.113 53.902 52.037 -0.413 0.000 0.623 186 A CB -0.668 18.272 19.000 -0.099 0.000 0.818 186 A HN 0.246 nan 8.150 nan 0.000 0.443 187 A N -0.263 122.629 122.820 0.120 0.000 1.908 187 A HA -0.188 4.305 4.320 0.288 0.000 0.218 187 A C 1.966 179.644 177.584 0.156 0.000 1.181 187 A CA 1.642 53.795 52.037 0.192 0.000 0.627 187 A CB -0.513 18.546 19.000 0.098 0.000 0.818 187 A HN 0.567 nan 8.150 nan 0.000 0.445 188 E N -1.155 119.072 120.200 0.045 0.000 2.058 188 E HA -0.217 4.305 4.350 0.288 0.000 0.194 188 E C 1.836 178.453 176.600 0.028 0.000 0.997 188 E CA 1.482 57.895 56.400 0.023 0.000 0.801 188 E CB -0.394 29.299 29.700 -0.010 0.000 0.746 188 E HN 0.742 nan 8.360 nan 0.000 0.450 189 F N 1.017 120.902 119.950 -0.107 0.000 2.095 189 F HA -0.238 4.458 4.527 0.282 0.000 0.298 189 F C 2.301 178.069 175.800 -0.054 0.000 1.104 189 F CA 1.618 59.580 58.000 -0.064 0.000 1.232 189 F CB -0.300 38.670 39.000 -0.050 0.000 0.987 189 F HN 0.132 nan 8.300 nan 0.000 0.475 190 W N 2.284 123.448 121.300 -0.226 0.000 2.338 190 W HA -0.242 4.525 4.660 0.178 0.000 0.304 190 W C 2.608 178.973 176.519 -0.257 0.000 1.212 190 W CA 2.207 59.368 57.345 -0.307 0.000 1.264 190 W CB -0.678 28.741 29.460 -0.070 0.000 1.142 190 W HN 0.147 nan 8.180 nan 0.000 0.512 191 R N 0.940 121.475 120.500 0.058 0.000 2.073 191 R HA -0.181 4.331 4.340 0.288 0.000 0.234 191 R C 2.390 178.572 176.300 -0.196 0.000 1.134 191 R CA 2.054 58.154 56.100 -0.001 0.000 0.952 191 R CB -0.407 29.923 30.300 0.049 0.000 0.850 191 R HN 0.041 nan 8.270 nan 0.000 0.433 192 K N -0.203 120.029 120.400 -0.280 0.000 2.026 192 K HA -0.103 4.390 4.320 0.288 0.000 0.208 192 K C 2.116 178.401 176.600 -0.524 0.000 1.048 192 K CA 1.561 57.652 56.287 -0.327 0.000 0.929 192 K CB -0.136 32.200 32.500 -0.273 0.000 0.713 192 K HN 0.261 nan 8.250 nan 0.000 0.439 193 A N 0.279 122.535 122.820 -0.941 0.000 1.898 193 A HA -0.031 4.461 4.320 0.288 0.000 0.214 193 A C 1.256 178.050 177.584 -1.316 0.000 1.183 193 A CA 1.116 52.349 52.037 -1.340 0.000 0.622 193 A CB -0.109 17.554 19.000 -2.229 0.000 0.824 193 A HN 0.257 nan 8.150 nan 0.000 0.444 194 F N -1.315 118.232 119.950 -0.673 0.000 2.729 194 F HA 0.443 5.188 4.527 0.364 0.000 0.315 194 F C 1.647 177.267 175.800 -0.300 0.000 1.102 194 F CA -0.296 57.363 58.000 -0.569 0.000 1.204 194 F CB -0.311 38.094 39.000 -0.993 0.000 1.052 194 F HN 0.415 nan 8.300 nan 0.000 0.551 195 G N 1.505 110.235 108.800 -0.117 0.000 2.622 195 G HA2 -0.361 3.771 3.960 0.288 0.000 0.307 195 G HA3 -0.361 3.771 3.960 0.288 0.000 0.307 195 G C 0.874 175.865 174.900 0.151 0.000 1.226 195 G CA 0.692 45.798 45.100 0.011 0.000 0.997 195 G HN 0.409 nan 8.290 nan 0.000 0.551 196 E N 1.274 121.574 120.200 0.166 0.000 2.451 196 E HA 0.170 4.692 4.350 0.288 0.000 0.194 196 E C 0.521 177.293 176.600 0.288 0.000 1.027 196 E CA -0.207 56.328 56.400 0.227 0.000 0.914 196 E CB 0.221 30.012 29.700 0.153 0.000 1.054 196 E HN 0.404 nan 8.360 nan 0.000 0.461 197 K N 0.529 121.117 120.400 0.313 0.000 2.414 197 K HA 0.048 4.540 4.320 0.288 0.000 0.272 197 K C 0.844 177.717 176.600 0.456 0.000 0.993 197 K CA 0.341 56.818 56.287 0.316 0.000 0.964 197 K CB 0.800 33.421 32.500 0.202 0.000 0.925 197 K HN -0.087 nan 8.250 nan 0.000 0.487 198 T N 1.586 116.341 114.554 0.335 0.000 3.040 198 T HA 0.152 4.675 4.350 0.288 0.000 0.252 198 T C 0.400 175.253 174.700 0.255 0.000 1.064 198 T CA 0.306 62.550 62.100 0.241 0.000 1.110 198 T CB 0.090 69.099 68.868 0.235 0.000 0.921 198 T HN 0.496 nan 8.240 nan 0.000 0.480 199 I N 1.571 122.315 120.570 0.291 0.000 2.752 199 I HA 0.539 4.882 4.170 0.288 0.000 0.295 199 I C -1.937 174.271 176.117 0.152 0.000 1.219 199 I CA -1.184 60.270 61.300 0.255 0.000 1.030 199 I CB 2.088 40.224 38.000 0.228 0.000 1.259 199 I HN -0.072 nan 8.210 nan 0.000 0.423 200 V N 3.394 123.392 119.914 0.140 0.000 2.925 200 V HA 0.737 5.029 4.120 0.288 0.000 0.311 200 V C -2.906 173.344 176.094 0.260 0.000 1.104 200 V CA -2.249 60.074 62.300 0.038 0.000 0.954 200 V CB 1.548 33.087 31.823 -0.474 0.000 1.022 200 V HN 0.531 nan 8.190 nan 0.000 0.427 201 P HA 0.043 nan 4.420 nan 0.000 0.269 201 P C 0.588 177.953 177.300 0.110 0.000 1.209 201 P CA -0.039 63.123 63.100 0.103 0.000 0.776 201 P CB 0.439 32.158 31.700 0.031 0.000 0.876 202 W N 3.414 124.685 121.300 -0.050 0.000 2.304 202 W HA -0.302 4.517 4.660 0.264 0.000 0.315 202 W C 0.945 177.529 176.519 0.108 0.000 1.233 202 W CA 1.645 59.020 57.345 0.050 0.000 1.261 202 W CB -0.468 28.984 29.460 -0.013 0.000 1.150 202 W HN 0.250 nan 8.180 nan 0.000 0.494 203 K N 0.676 120.971 120.400 -0.176 0.000 2.044 203 K HA -0.232 4.261 4.320 0.288 0.000 0.210 203 K C 2.417 178.876 176.600 -0.236 0.000 1.049 203 K CA 2.208 58.342 56.287 -0.255 0.000 0.927 203 K CB -1.325 31.139 32.500 -0.061 0.000 0.713 203 K HN 0.093 nan 8.250 nan 0.000 0.443 204 S N -0.411 115.230 115.700 -0.099 0.000 2.368 204 S HA -0.133 4.510 4.470 0.288 0.000 0.225 204 S C 1.818 176.436 174.600 0.029 0.000 1.030 204 S CA 0.970 59.161 58.200 -0.015 0.000 0.999 204 S CB -0.421 62.800 63.200 0.035 0.000 0.844 204 S HN 0.333 nan 8.310 nan 0.000 0.459 205 F N 3.022 122.874 119.950 -0.163 0.000 2.102 205 F HA 0.001 4.708 4.527 0.299 0.000 0.298 205 F C 2.533 178.228 175.800 -0.175 0.000 1.105 205 F CA 1.972 59.936 58.000 -0.061 0.000 1.239 205 F CB -0.575 38.363 39.000 -0.104 0.000 0.991 205 F HN 0.115 nan 8.300 nan 0.000 0.474 206 R N 0.541 120.651 120.500 -0.650 0.000 2.083 206 R HA -0.220 4.293 4.340 0.288 0.000 0.237 206 R C 2.181 178.266 176.300 -0.358 0.000 1.137 206 R CA 2.314 57.988 56.100 -0.710 0.000 0.951 206 R CB -0.701 29.020 30.300 -0.964 0.000 0.851 206 R HN 0.469 nan 8.270 nan 0.000 0.434 207 Q N -0.328 119.314 119.800 -0.264 0.000 2.061 207 Q HA -0.153 4.360 4.340 0.288 0.000 0.204 207 Q C 2.197 178.157 176.000 -0.067 0.000 0.984 207 Q CA 1.924 57.651 55.803 -0.127 0.000 0.846 207 Q CB -0.212 28.467 28.738 -0.098 0.000 0.902 207 Q HN 0.464 nan 8.270 nan 0.000 0.421 208 A N 0.853 123.620 122.820 -0.089 0.000 1.877 208 A HA -0.184 4.309 4.320 0.288 0.000 0.216 208 A C 2.063 179.695 177.584 0.080 0.000 1.186 208 A CA 1.287 53.283 52.037 -0.067 0.000 0.620 208 A CB -0.667 18.221 19.000 -0.186 0.000 0.822 208 A HN 0.341 nan 8.150 nan 0.000 0.443 209 L N -0.699 120.475 121.223 -0.082 0.000 2.083 209 L HA -0.181 4.332 4.340 0.288 0.000 0.209 209 L C 2.358 179.175 176.870 -0.089 0.000 1.083 209 L CA 2.506 57.231 54.840 -0.192 0.000 0.752 209 L CB -0.795 40.952 42.059 -0.520 0.000 0.899 209 L HN 0.648 nan 8.230 nan 0.000 0.433 210 H N -0.596 118.388 119.070 -0.142 0.000 2.457 210 H HA -0.148 4.580 4.556 0.286 0.000 0.297 210 H C 1.626 176.921 175.328 -0.055 0.000 1.092 210 H CA 1.514 57.513 56.048 -0.083 0.000 1.309 210 H CB 0.427 30.142 29.762 -0.079 0.000 1.382 210 H HN 0.440 nan 8.280 nan 0.000 0.535 211 E N 0.120 120.288 120.200 -0.054 0.000 2.204 211 E HA -0.072 4.451 4.350 0.288 0.000 0.194 211 E C 2.245 178.776 176.600 -0.114 0.000 0.989 211 E CA 0.594 56.946 56.400 -0.081 0.000 0.824 211 E CB 0.245 29.940 29.700 -0.009 0.000 0.756 211 E HN 0.383 nan 8.360 nan 0.000 0.477 212 V N -0.331 119.511 119.914 -0.120 0.000 3.048 212 V HA 0.011 4.304 4.120 0.288 0.000 0.241 212 V C 0.440 176.251 176.094 -0.473 0.000 1.129 212 V CA 0.450 62.613 62.300 -0.228 0.000 1.128 212 V CB 0.199 31.949 31.823 -0.121 0.000 0.849 212 V HN 0.152 nan 8.190 nan 0.000 0.475 213 H N 0.575 119.506 119.070 -0.231 0.000 2.675 213 H HA 0.356 5.083 4.556 0.285 0.000 0.258 213 H C -2.692 172.518 175.328 -0.197 0.000 1.271 213 H CA -2.512 53.387 56.048 -0.247 0.000 1.462 213 H CB 0.948 30.501 29.762 -0.349 0.000 1.467 213 H HN 0.242 nan 8.280 nan 0.000 0.501 214 P HA -0.033 nan 4.420 nan 0.000 0.262 214 P C 0.237 177.599 177.300 0.103 0.000 1.182 214 P CA 0.508 63.486 63.100 -0.203 0.000 0.761 214 P CB 0.653 32.236 31.700 -0.195 0.000 0.795 215 I N 2.442 123.239 120.570 0.378 0.000 2.315 215 I HA 0.074 4.416 4.170 0.288 0.000 0.291 215 I C 1.376 177.639 176.117 0.245 0.000 1.006 215 I CA 0.127 61.602 61.300 0.291 0.000 1.265 215 I CB 1.051 39.202 38.000 0.252 0.000 1.387 215 I HN 0.308 nan 8.210 nan 0.000 0.475 216 S N 3.104 118.913 115.700 0.182 0.000 2.428 216 S HA -0.042 4.601 4.470 0.288 0.000 0.230 216 S C 0.629 175.296 174.600 0.111 0.000 1.014 216 S CA 0.792 59.074 58.200 0.137 0.000 0.957 216 S CB -0.079 63.186 63.200 0.108 0.000 0.784 216 S HN 0.875 nan 8.310 nan 0.000 0.499 217 S N -1.832 113.938 115.700 0.117 0.000 2.643 217 S HA 0.609 5.251 4.470 0.288 0.000 0.270 217 S C 0.849 175.508 174.600 0.099 0.000 1.166 217 S CA -0.319 57.935 58.200 0.090 0.000 0.815 217 S CB 0.923 64.172 63.200 0.080 0.000 1.139 217 S HN 0.088 nan 8.310 nan 0.000 0.472 218 G N 0.391 109.238 108.800 0.079 0.000 2.402 218 G HA2 -0.001 4.132 3.960 0.288 0.000 0.216 218 G HA3 -0.001 4.132 3.960 0.288 0.000 0.216 218 G C 1.125 176.091 174.900 0.110 0.000 1.162 218 G CA 0.763 45.917 45.100 0.089 0.000 0.777 218 G HN 0.636 nan 8.290 nan 0.000 0.539 219 L N 0.118 121.398 121.223 0.095 0.000 2.131 219 L HA -0.036 4.477 4.340 0.288 0.000 0.210 219 L C 2.747 179.705 176.870 0.146 0.000 1.092 219 L CA 1.355 56.255 54.840 0.098 0.000 0.759 219 L CB -0.272 41.830 42.059 0.072 0.000 0.903 219 L HN 0.362 nan 8.230 nan 0.000 0.435 220 E N 0.406 120.710 120.200 0.174 0.000 2.072 220 E HA -0.236 4.287 4.350 0.288 0.000 0.191 220 E C 2.226 179.037 176.600 0.352 0.000 0.985 220 E CA 1.105 57.672 56.400 0.278 0.000 0.801 220 E CB 0.036 29.896 29.700 0.267 0.000 0.750 220 E HN 0.458 nan 8.360 nan 0.000 0.452 221 A N 0.971 123.953 122.820 0.270 0.000 1.902 221 A HA -0.182 4.310 4.320 0.288 0.000 0.217 221 A C 2.142 179.887 177.584 0.268 0.000 1.181 221 A CA 1.507 53.740 52.037 0.328 0.000 0.623 221 A CB -0.368 18.827 19.000 0.326 0.000 0.818 221 A HN 0.274 nan 8.150 nan 0.000 0.443 222 M N -0.429 119.270 119.600 0.164 0.000 2.175 222 M HA -0.057 4.596 4.480 0.288 0.000 0.264 222 M C 2.468 178.801 176.300 0.054 0.000 1.063 222 M CA 1.443 56.765 55.300 0.037 0.000 1.119 222 M CB -1.564 31.061 32.600 0.041 0.000 1.377 222 M HN 0.484 nan 8.290 nan 0.000 0.415 223 A N 0.015 122.956 122.820 0.200 0.000 1.930 223 A HA -0.134 4.359 4.320 0.288 0.000 0.217 223 A C 2.215 180.057 177.584 0.429 0.000 1.175 223 A CA 1.209 53.442 52.037 0.327 0.000 0.627 223 A CB -0.818 18.413 19.000 0.385 0.000 0.815 223 A HN 0.406 nan 8.150 nan 0.000 0.443 224 L N 0.079 121.471 121.223 0.283 0.000 2.017 224 L HA -0.119 4.394 4.340 0.288 0.000 0.208 224 L C 2.283 179.008 176.870 -0.242 0.000 1.073 224 L CA 2.648 57.342 54.840 -0.243 0.000 0.745 224 L CB -0.643 41.214 42.059 -0.336 0.000 0.894 224 L HN 0.455 nan 8.230 nan 0.000 0.432 225 K N -0.671 119.480 120.400 -0.415 0.000 2.032 225 K HA -0.210 4.282 4.320 0.288 0.000 0.209 225 K C 2.198 178.585 176.600 -0.356 0.000 1.048 225 K CA 1.845 57.603 56.287 -0.882 0.000 0.927 225 K CB -0.267 31.313 32.500 -1.533 0.000 0.712 225 K HN 0.618 nan 8.250 nan 0.000 0.441 226 S N -0.491 115.124 115.700 -0.142 0.000 2.400 226 S HA -0.139 4.504 4.470 0.288 0.000 0.232 226 S C 1.869 176.602 174.600 0.222 0.000 1.025 226 S CA 1.787 60.026 58.200 0.065 0.000 0.993 226 S CB -0.625 62.657 63.200 0.136 0.000 0.808 226 S HN 0.340 nan 8.310 nan 0.000 0.478 227 T N 2.516 117.188 114.554 0.197 0.000 2.809 227 T HA 0.250 4.773 4.350 0.288 0.000 0.260 227 T C 1.786 176.598 174.700 0.188 0.000 1.039 227 T CA 1.309 63.582 62.100 0.289 0.000 1.141 227 T CB -0.336 68.787 68.868 0.426 0.000 0.869 227 T HN 0.441 nan 8.240 nan 0.000 0.437 228 I N 0.852 121.413 120.570 -0.014 0.000 2.584 228 I HA 0.024 4.366 4.170 0.288 0.000 0.255 228 I C 1.085 177.205 176.117 0.006 0.000 1.145 228 I CA 0.549 61.814 61.300 -0.058 0.000 1.462 228 I CB -0.185 37.601 38.000 -0.357 0.000 1.102 228 I HN 0.067 nan 8.210 nan 0.000 0.433 229 D N 1.881 122.285 120.400 0.007 0.000 2.671 229 D HA 0.048 4.861 4.640 0.288 0.000 0.228 229 D C 1.152 177.566 176.300 0.190 0.000 1.102 229 D CA 0.072 54.110 54.000 0.063 0.000 1.044 229 D CB 0.306 41.090 40.800 -0.027 0.000 1.113 229 D HN 0.006 nan 8.370 nan 0.000 0.480 230 L N 1.282 122.618 121.223 0.188 0.000 2.131 230 L HA -0.116 4.397 4.340 0.288 0.000 0.210 230 L C 2.594 179.694 176.870 0.384 0.000 1.092 230 L CA 1.600 56.605 54.840 0.274 0.000 0.759 230 L CB -0.966 41.092 42.059 -0.002 0.000 0.903 230 L HN 0.417 nan 8.230 nan 0.000 0.435 231 T N -6.052 108.658 114.554 0.260 0.000 3.129 231 T HA -0.006 4.517 4.350 0.288 0.000 0.251 231 T C 0.986 175.736 174.700 0.083 0.000 1.117 231 T CA 0.180 62.395 62.100 0.191 0.000 1.034 231 T CB -1.028 67.952 68.868 0.186 0.000 0.968 231 T HN 0.262 nan 8.240 nan 0.000 0.526 232 C N 3.532 122.886 119.300 0.091 0.000 3.899 232 C HA -0.115 4.517 4.460 0.288 0.000 0.297 232 C C 1.153 176.133 174.990 -0.016 0.000 1.371 232 C CA 0.666 59.684 59.018 0.000 0.000 2.088 232 C CB -2.868 24.819 27.740 -0.088 0.000 1.346 232 C HN 0.956 nan 8.230 nan 0.000 0.658 233 N N -1.085 117.641 118.700 0.043 0.000 2.197 233 N HA 0.121 5.033 4.740 0.288 0.000 0.228 233 N C 0.167 175.724 175.510 0.078 0.000 1.212 233 N CA 0.569 53.667 53.050 0.080 0.000 0.883 233 N CB 0.094 38.671 38.487 0.149 0.000 1.107 233 N HN 0.579 nan 8.380 nan 0.000 0.519 234 D N -0.983 119.412 120.400 -0.008 0.000 3.079 234 D HA -0.217 4.596 4.640 0.288 0.000 0.214 234 D C -1.035 175.176 176.300 -0.150 0.000 1.145 234 D CA 1.049 54.987 54.000 -0.103 0.000 0.958 234 D CB -1.544 39.145 40.800 -0.185 0.000 1.117 234 D HN 0.427 nan 8.370 nan 0.000 0.416 235 Y N -0.636 119.737 120.300 0.122 0.000 2.562 235 Y HA 0.578 5.351 4.550 0.371 0.000 0.343 235 Y C 0.536 176.520 175.900 0.140 0.000 1.025 235 Y CA -1.052 57.134 58.100 0.143 0.000 1.082 235 Y CB 1.387 39.915 38.460 0.114 0.000 1.264 235 Y HN -0.208 nan 8.280 nan 0.000 0.478 236 I N 2.219 122.975 120.570 0.310 0.000 2.411 236 I HA 0.247 4.590 4.170 0.288 0.000 0.284 236 I C -0.112 176.140 176.117 0.224 0.000 1.012 236 I CA -0.713 60.680 61.300 0.154 0.000 1.119 236 I CB 1.065 38.980 38.000 -0.142 0.000 1.261 236 I HN 0.644 nan 8.210 nan 0.000 0.448 237 S N 4.763 120.572 115.700 0.181 0.000 2.632 237 S HA 0.301 4.943 4.470 0.288 0.000 0.271 237 S C 1.138 175.629 174.600 -0.181 0.000 1.260 237 S CA -0.550 57.716 58.200 0.110 0.000 1.010 237 S CB 2.247 65.535 63.200 0.148 0.000 0.965 237 S HN 0.433 nan 8.310 nan 0.000 0.534 238 V N 1.905 121.517 119.914 -0.504 0.000 2.568 238 V HA -0.088 4.205 4.120 0.288 0.000 0.253 238 V C 1.673 177.334 176.094 -0.722 0.000 1.072 238 V CA 2.227 63.868 62.300 -1.098 0.000 1.084 238 V CB -1.141 30.056 31.823 -1.044 0.000 0.676 238 V HN 0.890 nan 8.190 nan 0.000 0.469 239 F N 1.387 120.839 119.950 -0.831 0.000 2.084 239 F HA -0.122 4.564 4.527 0.265 0.000 0.296 239 F C 2.304 177.977 175.800 -0.213 0.000 1.111 239 F CA 2.352 59.964 58.000 -0.647 0.000 1.224 239 F CB -0.291 38.398 39.000 -0.518 0.000 0.991 239 F HN 0.249 nan 8.300 nan 0.000 0.471 240 E N -0.507 119.689 120.200 -0.006 0.000 2.118 240 E HA -0.253 4.270 4.350 0.288 0.000 0.195 240 E C 2.069 178.657 176.600 -0.019 0.000 0.992 240 E CA 1.497 57.886 56.400 -0.018 0.000 0.804 240 E CB -0.498 29.255 29.700 0.088 0.000 0.741 240 E HN 0.515 nan 8.360 nan 0.000 0.458 241 F N 2.109 121.967 119.950 -0.154 0.000 2.134 241 F HA -0.203 4.497 4.527 0.288 0.000 0.299 241 F C 1.917 177.763 175.800 0.077 0.000 1.097 241 F CA 1.940 59.948 58.000 0.013 0.000 1.264 241 F CB -0.217 38.789 39.000 0.008 0.000 1.001 241 F HN -0.078 nan 8.300 nan 0.000 0.479 242 D N 0.271 120.624 120.400 -0.078 0.000 2.123 242 D HA -0.219 4.594 4.640 0.288 0.000 0.196 242 D C 2.248 178.422 176.300 -0.211 0.000 0.992 242 D CA 2.023 55.950 54.000 -0.121 0.000 0.833 242 D CB -0.338 40.491 40.800 0.048 0.000 0.954 242 D HN 0.434 nan 8.370 nan 0.000 0.455 243 I N -0.447 119.944 120.570 -0.298 0.000 2.142 243 I HA -0.218 4.124 4.170 0.288 0.000 0.240 243 I C 2.130 178.141 176.117 -0.177 0.000 1.078 243 I CA 0.891 62.010 61.300 -0.303 0.000 1.343 243 I CB -0.424 37.349 38.000 -0.380 0.000 1.046 243 I HN 0.068 nan 8.210 nan 0.000 0.405 244 F N 2.056 121.895 119.950 -0.185 0.000 2.095 244 F HA -0.299 4.404 4.527 0.292 0.000 0.298 244 F C 2.851 178.666 175.800 0.025 0.000 1.104 244 F CA 2.274 60.264 58.000 -0.016 0.000 1.232 244 F CB -0.554 38.457 39.000 0.019 0.000 0.987 244 F HN 0.144 nan 8.300 nan 0.000 0.475 245 T N -1.738 112.809 114.554 -0.011 0.000 2.915 245 T HA -0.174 4.349 4.350 0.288 0.000 0.269 245 T C 2.164 176.822 174.700 -0.071 0.000 1.071 245 T CA 1.250 63.332 62.100 -0.030 0.000 1.132 245 T CB -0.539 68.253 68.868 -0.127 0.000 0.878 245 T HN 0.367 nan 8.240 nan 0.000 0.479 246 R N 0.478 120.889 120.500 -0.148 0.000 2.075 246 R HA 0.196 4.709 4.340 0.288 0.000 0.226 246 R C 2.478 178.648 176.300 -0.216 0.000 1.114 246 R CA 0.770 56.779 56.100 -0.150 0.000 0.972 246 R CB -0.365 29.829 30.300 -0.176 0.000 0.869 246 R HN 0.404 nan 8.270 nan 0.000 0.437 247 L N -0.343 120.637 121.223 -0.405 0.000 2.083 247 L HA -0.120 4.393 4.340 0.288 0.000 0.209 247 L C 1.009 177.526 176.870 -0.589 0.000 1.083 247 L CA 1.177 55.624 54.840 -0.655 0.000 0.752 247 L CB -0.090 41.246 42.059 -1.204 0.000 0.899 247 L HN 0.148 nan 8.230 nan 0.000 0.433 248 F N -0.304 119.516 119.950 -0.216 0.000 2.750 248 F HA 0.156 4.853 4.527 0.283 0.000 0.297 248 F C 1.153 176.905 175.800 -0.081 0.000 1.138 248 F CA -0.917 56.965 58.000 -0.195 0.000 1.346 248 F CB -0.438 38.265 39.000 -0.495 0.000 0.965 248 F HN 0.131 nan 8.300 nan 0.000 0.514 249 Q N 2.053 121.891 119.800 0.063 0.000 2.492 249 Q HA 0.242 4.755 4.340 0.288 0.000 0.238 249 Q C -2.505 173.605 176.000 0.184 0.000 1.045 249 Q CA -1.772 54.109 55.803 0.130 0.000 0.934 249 Q CB -0.118 28.677 28.738 0.096 0.000 1.276 249 Q HN 0.039 nan 8.270 nan 0.000 0.521 250 P HA -0.104 nan 4.420 nan 0.000 0.278 250 P C -0.101 177.337 177.300 0.230 0.000 1.238 250 P CA -0.449 62.770 63.100 0.199 0.000 0.794 250 P CB 0.555 32.355 31.700 0.167 0.000 0.955 251 W N 3.524 124.888 121.300 0.105 0.000 2.342 251 W HA -0.208 4.621 4.660 0.282 0.000 0.297 251 W C 1.640 178.285 176.519 0.210 0.000 1.213 251 W CA 2.477 59.907 57.345 0.143 0.000 1.251 251 W CB -0.896 28.672 29.460 0.180 0.000 1.136 251 W HN 0.469 nan 8.180 nan 0.000 0.526 252 S N 0.600 116.460 115.700 0.268 0.000 2.402 252 S HA -0.226 4.417 4.470 0.288 0.000 0.233 252 S C 1.505 176.165 174.600 0.100 0.000 1.030 252 S CA 1.766 60.077 58.200 0.184 0.000 1.003 252 S CB -0.989 62.313 63.200 0.169 0.000 0.813 252 S HN 0.287 nan 8.310 nan 0.000 0.477 253 S N -0.038 115.676 115.700 0.024 0.000 2.843 253 S HA 0.414 5.056 4.470 0.288 0.000 0.249 253 S C 0.863 175.399 174.600 -0.108 0.000 1.047 253 S CA -0.205 57.986 58.200 -0.015 0.000 1.042 253 S CB 0.054 63.271 63.200 0.027 0.000 0.936 253 S HN 0.260 nan 8.310 nan 0.000 0.531 254 L N 1.975 122.984 121.223 -0.357 0.000 2.026 254 L HA -0.202 4.310 4.340 0.288 0.000 0.231 254 L C 2.016 178.791 176.870 -0.159 0.000 1.095 254 L CA 2.233 56.849 54.840 -0.374 0.000 0.810 254 L CB -0.664 40.856 42.059 -0.898 0.000 0.909 254 L HN 0.539 nan 8.230 nan 0.000 0.444 255 L N -1.522 119.554 121.223 -0.245 0.000 2.201 255 L HA -0.150 4.363 4.340 0.288 0.000 0.212 255 L C 2.705 179.690 176.870 0.191 0.000 1.105 255 L CA 0.999 55.897 54.840 0.098 0.000 0.775 255 L CB -0.501 41.607 42.059 0.082 0.000 0.913 255 L HN 0.314 nan 8.230 nan 0.000 0.440 256 R N 0.052 120.603 120.500 0.085 0.000 2.092 256 R HA -0.103 4.409 4.340 0.288 0.000 0.231 256 R C 2.097 178.500 176.300 0.171 0.000 1.119 256 R CA 1.274 57.434 56.100 0.101 0.000 0.970 256 R CB -0.262 30.075 30.300 0.061 0.000 0.864 256 R HN 0.452 nan 8.270 nan 0.000 0.440 257 N N 0.198 119.039 118.700 0.236 0.000 2.084 257 N HA -0.211 4.702 4.740 0.288 0.000 0.190 257 N C 1.387 177.046 175.510 0.248 0.000 1.030 257 N CA 1.145 54.428 53.050 0.388 0.000 0.849 257 N CB -0.564 38.169 38.487 0.411 0.000 1.012 257 N HN 0.345 nan 8.380 nan 0.000 0.423 258 W N 2.373 123.634 121.300 -0.064 0.000 2.363 258 W HA -0.085 4.754 4.660 0.299 0.000 0.296 258 W C 1.968 178.379 176.519 -0.180 0.000 1.212 258 W CA 1.194 58.305 57.345 -0.390 0.000 1.260 258 W CB -0.677 28.391 29.460 -0.654 0.000 1.131 258 W HN 0.049 nan 8.180 nan 0.000 0.530 259 N N -0.411 118.134 118.700 -0.258 0.000 2.120 259 N HA -0.176 4.737 4.740 0.288 0.000 0.188 259 N C 1.887 177.256 175.510 -0.235 0.000 1.024 259 N CA 2.355 55.148 53.050 -0.430 0.000 0.852 259 N CB -0.470 37.915 38.487 -0.170 0.000 1.003 259 N HN 0.051 nan 8.380 nan 0.000 0.424 260 S N -0.420 115.258 115.700 -0.038 0.000 2.406 260 S HA 0.072 4.715 4.470 0.288 0.000 0.228 260 S C 1.700 176.364 174.600 0.106 0.000 1.020 260 S CA 0.598 58.840 58.200 0.070 0.000 0.965 260 S CB -0.016 63.323 63.200 0.231 0.000 0.798 260 S HN 0.288 nan 8.310 nan 0.000 0.488 261 L N -0.270 120.959 121.223 0.010 0.000 2.416 261 L HA 0.270 4.783 4.340 0.288 0.000 0.216 261 L C 2.034 178.922 176.870 0.029 0.000 1.098 261 L CA 0.702 55.534 54.840 -0.013 0.000 0.840 261 L CB -0.134 41.799 42.059 -0.210 0.000 0.981 261 L HN 0.326 nan 8.230 nan 0.000 0.462 262 A N -1.333 121.368 122.820 -0.198 0.000 1.853 262 A HA 0.135 4.628 4.320 0.288 0.000 0.204 262 A C 1.892 179.301 177.584 -0.291 0.000 1.724 262 A CA 0.173 51.962 52.037 -0.413 0.000 1.105 262 A CB -0.213 18.306 19.000 -0.800 0.000 1.101 262 A HN -0.067 nan 8.150 nan 0.000 0.495 263 V N 1.482 121.054 119.914 -0.571 0.000 2.343 263 V HA -0.173 4.120 4.120 0.288 0.000 0.247 263 V C 2.423 178.404 176.094 -0.188 0.000 1.051 263 V CA 2.506 64.534 62.300 -0.455 0.000 1.036 263 V CB -0.848 30.542 31.823 -0.722 0.000 0.654 263 V HN 0.800 nan 8.190 nan 0.000 0.451 264 T N -4.274 110.199 114.554 -0.135 0.000 3.084 264 T HA 0.143 4.665 4.350 0.288 0.000 0.270 264 T C 0.460 175.155 174.700 -0.009 0.000 1.008 264 T CA -0.259 61.803 62.100 -0.063 0.000 0.900 264 T CB -0.200 68.622 68.868 -0.077 0.000 1.084 264 T HN 0.415 nan 8.240 nan 0.000 0.538 265 H N 3.371 122.424 119.070 -0.028 0.000 2.594 265 H HA 0.322 5.050 4.556 0.288 0.000 0.304 265 H C -1.773 173.547 175.328 -0.013 0.000 1.068 265 H CA -2.125 53.936 56.048 0.022 0.000 1.308 265 H CB 2.241 32.078 29.762 0.125 0.000 1.409 265 H HN 0.034 nan 8.280 nan 0.000 0.460 266 P HA -0.056 nan 4.420 nan 0.000 0.225 266 P C 1.229 178.523 177.300 -0.010 0.000 1.148 266 P CA 0.871 63.997 63.100 0.042 0.000 0.779 266 P CB 0.165 31.850 31.700 -0.025 0.000 0.780 267 G N -1.414 107.454 108.800 0.113 0.000 2.551 267 G HA2 -0.163 3.969 3.960 0.288 0.000 0.216 267 G HA3 -0.163 3.969 3.960 0.288 0.000 0.216 267 G C 0.237 174.523 174.900 -1.023 0.000 1.137 267 G CA -0.120 44.725 45.100 -0.426 0.000 0.798 267 G HN 0.251 nan 8.290 nan 0.000 0.536 268 Y N 1.790 121.446 120.300 -1.074 0.000 2.465 268 Y HA 0.451 5.173 4.550 0.286 0.000 0.331 268 Y C -0.106 175.561 175.900 -0.390 0.000 1.102 268 Y CA -0.846 56.669 58.100 -0.976 0.000 1.358 268 Y CB 0.542 38.769 38.460 -0.387 0.000 1.213 268 Y HN -0.126 nan 8.280 nan 0.000 0.525 269 M N 7.712 126.739 119.600 -0.955 0.000 2.006 269 M HA 0.353 5.006 4.480 0.288 0.000 0.314 269 M C 0.622 176.455 176.300 -0.777 0.000 0.926 269 M CA -0.655 54.243 55.300 -0.669 0.000 0.906 269 M CB 0.460 32.863 32.600 -0.327 0.000 1.422 269 M HN 0.896 nan 8.290 nan 0.000 0.397 270 A N 3.188 125.554 122.820 -0.756 0.000 3.286 270 A HA -0.042 4.451 4.320 0.288 0.000 0.228 270 A C 0.291 177.796 177.584 -0.131 0.000 0.638 270 A CA 1.082 52.918 52.037 -0.335 0.000 1.328 270 A CB -0.706 18.366 19.000 0.120 0.000 0.823 270 A HN 0.647 nan 8.150 nan 0.000 0.491 271 F N 0.548 120.503 119.950 0.008 0.000 2.546 271 F HA 0.237 4.933 4.527 0.281 0.000 0.379 271 F C 0.290 176.100 175.800 0.016 0.000 1.179 271 F CA 0.534 58.565 58.000 0.052 0.000 1.337 271 F CB -0.884 38.151 39.000 0.059 0.000 1.764 271 F HN 0.089 nan 8.300 nan 0.000 0.673 272 L N 0.625 121.898 121.223 0.083 0.000 2.334 272 L HA 0.484 4.997 4.340 0.288 0.000 0.273 272 L C 0.564 177.483 176.870 0.082 0.000 1.013 272 L CA -0.759 54.119 54.840 0.062 0.000 0.816 272 L CB 2.206 44.262 42.059 -0.005 0.000 1.278 272 L HN 0.276 nan 8.230 nan 0.000 0.431 273 T N -2.085 112.525 114.554 0.094 0.000 2.923 273 T HA 0.157 4.680 4.350 0.288 0.000 0.281 273 T C 0.915 175.702 174.700 0.146 0.000 0.995 273 T CA -0.347 61.831 62.100 0.130 0.000 0.985 273 T CB 0.984 69.934 68.868 0.137 0.000 1.114 273 T HN 0.504 nan 8.240 nan 0.000 0.548 274 Y N 0.985 121.321 120.300 0.059 0.000 2.114 274 Y HA -0.187 4.535 4.550 0.287 0.000 0.282 274 Y C 2.070 177.996 175.900 0.043 0.000 1.165 274 Y CA 2.388 60.520 58.100 0.055 0.000 1.148 274 Y CB -0.522 37.969 38.460 0.051 0.000 0.972 274 Y HN 0.703 nan 8.280 nan 0.000 0.504 275 D N -0.065 120.513 120.400 0.297 0.000 2.144 275 D HA -0.155 4.658 4.640 0.288 0.000 0.200 275 D C 1.961 178.299 176.300 0.063 0.000 0.978 275 D CA 1.555 55.662 54.000 0.179 0.000 0.833 275 D CB -0.242 40.655 40.800 0.161 0.000 0.961 275 D HN 0.594 nan 8.370 nan 0.000 0.470 276 E N 0.309 120.544 120.200 0.058 0.000 2.110 276 E HA -0.099 4.424 4.350 0.288 0.000 0.193 276 E C 2.259 178.855 176.600 -0.007 0.000 0.988 276 E CA 0.397 56.813 56.400 0.026 0.000 0.804 276 E CB 0.188 29.908 29.700 0.034 0.000 0.745 276 E HN 0.072 nan 8.360 nan 0.000 0.458 277 V N 1.425 121.319 119.914 -0.034 0.000 2.343 277 V HA -0.263 4.030 4.120 0.288 0.000 0.247 277 V C 2.316 178.368 176.094 -0.070 0.000 1.051 277 V CA 1.869 64.133 62.300 -0.060 0.000 1.036 277 V CB -0.327 31.436 31.823 -0.100 0.000 0.654 277 V HN 0.131 nan 8.190 nan 0.000 0.451 278 K N 0.922 121.253 120.400 -0.114 0.000 2.057 278 K HA -0.123 4.370 4.320 0.288 0.000 0.207 278 K C 2.035 178.611 176.600 -0.040 0.000 1.049 278 K CA 1.770 58.004 56.287 -0.089 0.000 0.931 278 K CB -0.589 31.864 32.500 -0.080 0.000 0.714 278 K HN 0.400 nan 8.250 nan 0.000 0.440 279 A N 0.577 123.382 122.820 -0.026 0.000 1.930 279 A HA -0.121 4.371 4.320 0.288 0.000 0.217 279 A C 2.212 179.774 177.584 -0.036 0.000 1.175 279 A CA 1.586 53.608 52.037 -0.025 0.000 0.627 279 A CB -0.529 18.464 19.000 -0.011 0.000 0.815 279 A HN 0.369 nan 8.150 nan 0.000 0.443 280 R N -0.496 119.991 120.500 -0.022 0.000 2.115 280 R HA 0.058 4.571 4.340 0.288 0.000 0.230 280 R C 1.592 177.898 176.300 0.011 0.000 1.111 280 R CA 1.035 57.127 56.100 -0.014 0.000 0.976 280 R CB -0.259 30.048 30.300 0.011 0.000 0.870 280 R HN 0.520 nan 8.270 nan 0.000 0.445 281 L N 0.511 121.765 121.223 0.052 0.000 2.492 281 L HA -0.044 4.469 4.340 0.288 0.000 0.223 281 L C 2.243 179.138 176.870 0.041 0.000 1.132 281 L CA 0.234 55.162 54.840 0.147 0.000 0.850 281 L CB -0.156 41.987 42.059 0.140 0.000 0.966 281 L HN 0.204 nan 8.230 nan 0.000 0.454 282 Q N 1.942 121.710 119.800 -0.052 0.000 2.135 282 Q HA -0.242 4.271 4.340 0.288 0.000 0.204 282 Q C 2.014 177.911 176.000 -0.172 0.000 0.981 282 Q CA 1.954 57.700 55.803 -0.095 0.000 0.856 282 Q CB -0.126 28.559 28.738 -0.088 0.000 0.902 282 Q HN 0.572 nan 8.270 nan 0.000 0.425 283 K N -1.469 118.745 120.400 -0.310 0.000 2.362 283 K HA -0.096 4.397 4.320 0.288 0.000 0.200 283 K C 0.218 176.522 176.600 -0.493 0.000 1.046 283 K CA 1.019 57.030 56.287 -0.459 0.000 0.952 283 K CB -0.124 31.982 32.500 -0.657 0.000 0.753 283 K HN 0.150 nan 8.250 nan 0.000 0.466 284 F N 0.390 120.333 119.950 -0.012 0.000 2.684 284 F HA 0.275 4.974 4.527 0.287 0.000 0.298 284 F C 1.189 176.985 175.800 -0.007 0.000 1.120 284 F CA -1.351 56.659 58.000 0.016 0.000 1.332 284 F CB 0.007 39.044 39.000 0.061 0.000 0.986 284 F HN -0.084 nan 8.300 nan 0.000 0.524 285 I N 0.091 120.655 120.570 -0.011 0.000 2.423 285 I HA -0.266 4.076 4.170 0.288 0.000 0.254 285 I C 1.646 177.684 176.117 -0.132 0.000 1.151 285 I CA 1.978 63.202 61.300 -0.127 0.000 1.421 285 I CB -0.440 37.379 38.000 -0.302 0.000 1.079 285 I HN 0.230 nan 8.210 nan 0.000 0.431 286 H N -0.992 118.144 119.070 0.111 0.000 2.517 286 H HA 0.250 4.978 4.556 0.288 0.000 0.282 286 H C 0.489 175.889 175.328 0.120 0.000 1.023 286 H CA -0.080 56.026 56.048 0.096 0.000 1.169 286 H CB 0.157 29.958 29.762 0.065 0.000 1.454 286 H HN 0.070 nan 8.280 nan 0.000 0.556 287 K N 2.295 122.843 120.400 0.247 0.000 2.762 287 K HA 0.185 4.678 4.320 0.288 0.000 0.180 287 K C -2.890 173.891 176.600 0.302 0.000 1.067 287 K CA -2.224 54.202 56.287 0.232 0.000 0.973 287 K CB 0.763 33.373 32.500 0.184 0.000 1.290 287 K HN 0.020 nan 8.250 nan 0.000 0.604 288 P HA -0.036 nan 4.420 nan 0.000 0.264 288 P C 0.584 178.124 177.300 0.401 0.000 1.183 288 P CA 1.282 64.567 63.100 0.307 0.000 0.763 288 P CB 0.940 32.785 31.700 0.242 0.000 0.807 289 G N 1.606 110.651 108.800 0.408 0.000 2.213 289 G HA2 -0.206 3.927 3.960 0.288 0.000 0.226 289 G HA3 -0.206 3.927 3.960 0.288 0.000 0.226 289 G C 0.255 175.418 174.900 0.439 0.000 0.992 289 G CA -0.112 45.172 45.100 0.307 0.000 0.632 289 G HN 0.601 nan 8.290 nan 0.000 0.511 290 S N 0.861 116.873 115.700 0.521 0.000 2.533 290 S HA 0.597 5.240 4.470 0.288 0.000 0.282 290 S C -0.261 174.623 174.600 0.473 0.000 1.304 290 S CA 0.653 59.097 58.200 0.407 0.000 1.063 290 S CB 0.495 63.797 63.200 0.171 0.000 0.881 290 S HN 1.307 nan 8.310 nan 0.000 0.493 291 Y N 0.993 121.424 120.300 0.218 0.000 2.609 291 Y HA 0.814 5.536 4.550 0.287 0.000 0.336 291 Y C -1.103 174.881 175.900 0.140 0.000 1.129 291 Y CA -1.699 56.540 58.100 0.231 0.000 1.040 291 Y CB 0.852 39.489 38.460 0.294 0.000 1.310 291 Y HN 0.608 nan 8.280 nan 0.000 0.460 292 I N 0.311 120.923 120.570 0.070 0.000 3.102 292 I HA 0.896 5.239 4.170 0.288 0.000 0.310 292 I C -1.846 174.344 176.117 0.122 0.000 1.246 292 I CA -1.348 59.890 61.300 -0.103 0.000 0.979 292 I CB 2.840 40.761 38.000 -0.132 0.000 1.267 292 I HN 0.761 nan 8.210 nan 0.000 0.451 293 F N 1.081 121.011 119.950 -0.032 0.000 2.626 293 F HA 0.919 5.617 4.527 0.286 0.000 0.311 293 F C -0.622 175.271 175.800 0.155 0.000 1.088 293 F CA -0.765 57.259 58.000 0.041 0.000 0.949 293 F CB 1.614 40.572 39.000 -0.070 0.000 1.322 293 F HN 0.915 nan 8.300 nan 0.000 0.461 294 R N 0.785 121.580 120.500 0.492 0.000 2.747 294 R HA 0.684 5.197 4.340 0.288 0.000 0.272 294 R C -2.236 174.281 176.300 0.362 0.000 1.032 294 R CA -1.163 55.160 56.100 0.372 0.000 0.896 294 R CB 1.034 31.393 30.300 0.098 0.000 1.253 294 R HN 0.615 nan 8.270 nan 0.000 0.461 295 L N 1.671 122.945 121.223 0.084 0.000 2.410 295 L HA 0.220 4.733 4.340 0.288 0.000 0.273 295 L C 0.534 177.404 176.870 -0.000 0.000 1.152 295 L CA 0.573 55.329 54.840 -0.140 0.000 0.855 295 L CB 1.368 43.290 42.059 -0.227 0.000 1.129 295 L HN 0.710 nan 8.230 nan 0.000 0.463 296 S N 2.266 117.958 115.700 -0.013 0.000 2.549 296 S HA 0.029 4.672 4.470 0.288 0.000 0.283 296 S C 1.331 175.982 174.600 0.087 0.000 1.320 296 S CA -0.246 57.994 58.200 0.066 0.000 1.058 296 S CB 0.428 63.661 63.200 0.054 0.000 0.882 296 S HN 0.868 nan 8.310 nan 0.000 0.498 297 C N 3.230 122.613 119.300 0.137 0.000 2.512 297 C HA 0.186 4.819 4.460 0.288 0.000 0.276 297 C C 2.397 177.478 174.990 0.151 0.000 1.368 297 C CA 0.708 59.834 59.018 0.181 0.000 1.755 297 C CB -1.763 26.073 27.740 0.159 0.000 2.008 297 C HN 0.961 nan 8.230 nan 0.000 0.511 298 T N -2.331 112.289 114.554 0.110 0.000 3.067 298 T HA 0.204 4.727 4.350 0.288 0.000 0.257 298 T C 1.074 175.820 174.700 0.078 0.000 1.105 298 T CA 0.347 62.501 62.100 0.091 0.000 1.104 298 T CB -0.299 68.607 68.868 0.064 0.000 0.925 298 T HN 0.603 nan 8.240 nan 0.000 0.498 299 R N 1.334 121.872 120.500 0.064 0.000 2.835 299 R HA 0.395 4.907 4.340 0.288 0.000 0.290 299 R C -0.682 175.614 176.300 -0.007 0.000 1.410 299 R CA -0.373 55.746 56.100 0.032 0.000 1.590 299 R CB 0.350 30.664 30.300 0.023 0.000 1.288 299 R HN 0.369 nan 8.270 nan 0.000 0.637 300 L N 0.670 121.905 121.223 0.019 0.000 2.578 300 L HA -0.062 4.451 4.340 0.288 0.000 0.279 300 L C 1.307 178.084 176.870 -0.156 0.000 1.227 300 L CA 1.379 56.188 54.840 -0.051 0.000 0.900 300 L CB 0.406 42.490 42.059 0.042 0.000 1.144 300 L HN 0.884 nan 8.230 nan 0.000 0.496 301 G N 2.421 111.058 108.800 -0.271 0.000 2.218 301 G HA2 -0.187 3.945 3.960 0.288 0.000 0.216 301 G HA3 -0.187 3.945 3.960 0.288 0.000 0.216 301 G C 0.093 174.777 174.900 -0.359 0.000 0.994 301 G CA -0.375 44.532 45.100 -0.322 0.000 0.637 301 G HN 0.558 nan 8.290 nan 0.000 0.505 302 Q N -1.081 118.535 119.800 -0.307 0.000 2.348 302 Q HA 0.597 5.110 4.340 0.288 0.000 0.271 302 Q C -0.827 174.999 176.000 -0.291 0.000 1.067 302 Q CA -0.991 54.663 55.803 -0.248 0.000 0.839 302 Q CB 1.573 30.260 28.738 -0.085 0.000 1.354 302 Q HN 0.318 nan 8.270 nan 0.000 0.447 303 W N 0.469 121.717 121.300 -0.087 0.000 2.381 303 W HA 0.582 5.418 4.660 0.294 0.000 0.329 303 W C -0.232 176.289 176.519 0.004 0.000 1.157 303 W CA -0.489 56.824 57.345 -0.054 0.000 1.240 303 W CB 1.165 30.549 29.460 -0.126 0.000 1.199 303 W HN 0.557 nan 8.180 nan 0.000 0.579 304 A N 4.556 127.581 122.820 0.342 0.000 2.310 304 A HA 0.634 5.127 4.320 0.288 0.000 0.304 304 A C -1.055 176.677 177.584 0.247 0.000 1.231 304 A CA -0.663 51.522 52.037 0.246 0.000 0.799 304 A CB 0.218 19.343 19.000 0.209 0.000 1.162 304 A HN 0.486 nan 8.150 nan 0.000 0.486 305 I N 2.746 123.419 120.570 0.173 0.000 2.336 305 I HA 0.459 4.801 4.170 0.288 0.000 0.292 305 I C 0.776 177.000 176.117 0.180 0.000 0.991 305 I CA -0.085 61.282 61.300 0.112 0.000 1.227 305 I CB 0.997 38.892 38.000 -0.174 0.000 1.366 305 I HN 0.658 nan 8.210 nan 0.000 0.466 306 G N 6.443 115.363 108.800 0.201 0.000 2.416 306 G HA2 0.642 4.774 3.960 0.288 0.000 0.329 306 G HA3 0.642 4.774 3.960 0.288 0.000 0.329 306 G C -1.405 173.729 174.900 0.391 0.000 1.173 306 G CA -0.266 44.960 45.100 0.209 0.000 0.929 306 G HN 0.609 nan 8.290 nan 0.000 0.475 307 Y N -0.597 119.816 120.300 0.190 0.000 2.638 307 Y HA 0.671 5.394 4.550 0.287 0.000 0.335 307 Y C -1.212 174.800 175.900 0.186 0.000 1.155 307 Y CA -1.732 56.531 58.100 0.272 0.000 1.046 307 Y CB 1.014 39.733 38.460 0.431 0.000 1.303 307 Y HN 0.442 nan 8.280 nan 0.000 0.460 308 V N 3.206 123.238 119.914 0.197 0.000 2.406 308 V HA 0.418 4.711 4.120 0.288 0.000 0.272 308 V C 0.517 176.667 176.094 0.094 0.000 1.043 308 V CA 0.045 62.385 62.300 0.066 0.000 0.915 308 V CB 0.770 32.708 31.823 0.192 0.000 0.988 308 V HN 1.014 nan 8.190 nan 0.000 0.466 309 T N 2.493 116.996 114.554 -0.085 0.000 2.816 309 T HA 0.512 5.035 4.350 0.288 0.000 0.282 309 T C 1.380 176.157 174.700 0.129 0.000 0.993 309 T CA 0.044 62.178 62.100 0.057 0.000 0.994 309 T CB 1.558 70.393 68.868 -0.055 0.000 1.025 309 T HN 0.708 nan 8.240 nan 0.000 0.529 310 A N 0.928 123.846 122.820 0.164 0.000 1.972 310 A HA -0.033 4.459 4.320 0.288 0.000 0.219 310 A C 1.670 179.314 177.584 0.100 0.000 1.169 310 A CA 1.715 53.835 52.037 0.138 0.000 0.635 310 A CB -1.160 17.919 19.000 0.131 0.000 0.810 310 A HN 0.999 nan 8.150 nan 0.000 0.446 311 D N -2.418 118.027 120.400 0.075 0.000 2.319 311 D HA 0.355 5.168 4.640 0.288 0.000 0.230 311 D C 0.958 177.283 176.300 0.042 0.000 1.094 311 D CA 0.637 54.670 54.000 0.055 0.000 0.856 311 D CB -0.482 40.342 40.800 0.041 0.000 0.915 311 D HN 0.649 nan 8.370 nan 0.000 0.517 312 G N -0.216 108.609 108.800 0.042 0.000 2.171 312 G HA2 -0.282 3.851 3.960 0.288 0.000 0.238 312 G HA3 -0.282 3.851 3.960 0.288 0.000 0.238 312 G C -0.459 174.429 174.900 -0.020 0.000 1.039 312 G CA -0.303 44.807 45.100 0.016 0.000 0.759 312 G HN 0.455 nan 8.290 nan 0.000 0.501 313 N N -0.858 117.816 118.700 -0.044 0.000 2.384 313 N HA 0.733 5.645 4.740 0.288 0.000 0.301 313 N C -0.144 175.283 175.510 -0.138 0.000 1.133 313 N CA -0.633 52.371 53.050 -0.077 0.000 0.853 313 N CB 1.489 39.929 38.487 -0.078 0.000 1.241 313 N HN 0.158 nan 8.380 nan 0.000 0.502 314 I N 2.393 122.888 120.570 -0.125 0.000 2.330 314 I HA 0.299 4.641 4.170 0.288 0.000 0.286 314 I C -0.812 175.195 176.117 -0.183 0.000 1.025 314 I CA -0.384 60.821 61.300 -0.159 0.000 1.197 314 I CB 0.387 38.331 38.000 -0.093 0.000 1.358 314 I HN 0.222 nan 8.210 nan 0.000 0.467 315 L N 6.400 127.437 121.223 -0.311 0.000 2.334 315 L HA 0.569 5.081 4.340 0.288 0.000 0.272 315 L C -0.410 176.428 176.870 -0.054 0.000 1.020 315 L CA -0.729 53.993 54.840 -0.196 0.000 0.812 315 L CB 1.605 43.510 42.059 -0.257 0.000 1.264 315 L HN 0.515 nan 8.230 nan 0.000 0.439 316 Q N 1.147 120.976 119.800 0.048 0.000 2.356 316 Q HA 0.575 5.087 4.340 0.288 0.000 0.270 316 Q C -0.921 175.193 176.000 0.190 0.000 1.058 316 Q CA -0.722 55.151 55.803 0.117 0.000 0.802 316 Q CB 2.914 31.647 28.738 -0.008 0.000 1.303 316 Q HN 0.735 nan 8.270 nan 0.000 0.444 317 T N -1.189 113.490 114.554 0.208 0.000 2.900 317 T HA 0.697 5.220 4.350 0.288 0.000 0.295 317 T C -0.486 174.316 174.700 0.170 0.000 1.044 317 T CA -0.706 61.505 62.100 0.186 0.000 0.995 317 T CB 0.871 69.851 68.868 0.186 0.000 1.072 317 T HN 0.459 nan 8.240 nan 0.000 0.473 318 I N 2.905 123.566 120.570 0.152 0.000 2.330 318 I HA 0.323 4.666 4.170 0.288 0.000 0.286 318 I C -2.195 173.999 176.117 0.129 0.000 1.025 318 I CA -2.325 59.059 61.300 0.139 0.000 1.197 318 I CB 1.241 39.311 38.000 0.116 0.000 1.358 318 I HN 0.488 nan 8.210 nan 0.000 0.467 319 P HA -0.166 nan 4.420 nan 0.000 0.261 319 P C -0.517 176.856 177.300 0.121 0.000 1.158 319 P CA 0.562 63.731 63.100 0.115 0.000 0.758 319 P CB 0.166 31.913 31.700 0.079 0.000 0.763 320 H N 4.789 123.886 119.070 0.043 0.000 2.597 320 H HA 0.187 4.917 4.556 0.289 0.000 0.303 320 H C 0.070 175.414 175.328 0.027 0.000 1.057 320 H CA -0.387 55.681 56.048 0.034 0.000 1.261 320 H CB -0.454 29.327 29.762 0.032 0.000 1.397 320 H HN 0.533 nan 8.280 nan 0.000 0.461 321 N N 4.294 122.918 118.700 -0.126 0.000 2.714 321 N HA -0.237 4.676 4.740 0.288 0.000 0.253 321 N C -1.178 174.362 175.510 0.051 0.000 1.024 321 N CA 0.890 53.922 53.050 -0.030 0.000 0.726 321 N CB -0.582 37.938 38.487 0.054 0.000 0.908 321 N HN 0.733 nan 8.380 nan 0.000 0.542 322 K N -1.711 118.711 120.400 0.037 0.000 2.600 322 K HA 0.379 4.872 4.320 0.288 0.000 0.262 322 K C -3.297 173.321 176.600 0.030 0.000 0.935 322 K CA -1.417 54.896 56.287 0.044 0.000 0.866 322 K CB 1.777 34.311 32.500 0.057 0.000 1.354 322 K HN -0.250 nan 8.250 nan 0.000 0.419 323 P HA -0.021 nan 4.420 nan 0.000 0.271 323 P C 0.697 177.955 177.300 -0.069 0.000 1.233 323 P CA -0.670 62.441 63.100 0.018 0.000 0.789 323 P CB 0.723 32.472 31.700 0.081 0.000 0.951 324 L N 1.164 122.245 121.223 -0.237 0.000 2.079 324 L HA -0.168 4.345 4.340 0.288 0.000 0.210 324 L C 2.319 178.927 176.870 -0.436 0.000 1.081 324 L CA 1.741 56.254 54.840 -0.545 0.000 0.752 324 L CB -1.381 39.989 42.059 -1.148 0.000 0.896 324 L HN 0.213 nan 8.230 nan 0.000 0.433 325 F N -0.428 119.380 119.950 -0.237 0.000 2.091 325 F HA -0.298 4.402 4.527 0.288 0.000 0.299 325 F C 2.763 178.488 175.800 -0.125 0.000 1.103 325 F CA 1.941 59.839 58.000 -0.169 0.000 1.228 325 F CB -0.981 37.960 39.000 -0.098 0.000 0.984 325 F HN 0.199 nan 8.300 nan 0.000 0.477 326 Q N 0.230 120.098 119.800 0.112 0.000 2.119 326 Q HA -0.068 4.445 4.340 0.288 0.000 0.201 326 Q C 2.207 178.220 176.000 0.023 0.000 0.972 326 Q CA 1.699 57.536 55.803 0.057 0.000 0.847 326 Q CB -0.607 28.162 28.738 0.051 0.000 0.903 326 Q HN 0.324 nan 8.270 nan 0.000 0.433 327 A N 0.022 122.831 122.820 -0.017 0.000 1.877 327 A HA -0.150 4.343 4.320 0.288 0.000 0.216 327 A C 2.091 179.703 177.584 0.047 0.000 1.186 327 A CA 1.462 53.501 52.037 0.004 0.000 0.620 327 A CB -0.784 18.181 19.000 -0.059 0.000 0.822 327 A HN 0.438 nan 8.150 nan 0.000 0.443 328 L N -0.686 120.488 121.223 -0.082 0.000 2.056 328 L HA -0.145 4.367 4.340 0.288 0.000 0.207 328 L C 2.499 179.406 176.870 0.062 0.000 1.078 328 L CA 1.146 55.952 54.840 -0.057 0.000 0.749 328 L CB -0.506 41.411 42.059 -0.237 0.000 0.901 328 L HN 0.382 nan 8.230 nan 0.000 0.433 329 I N -0.173 120.425 120.570 0.047 0.000 2.252 329 I HA -0.280 4.063 4.170 0.288 0.000 0.245 329 I C 2.084 178.252 176.117 0.085 0.000 1.102 329 I CA 1.185 62.530 61.300 0.075 0.000 1.385 329 I CB -0.398 37.632 38.000 0.049 0.000 1.064 329 I HN 0.262 nan 8.210 nan 0.000 0.414 330 D N 0.992 121.412 120.400 0.033 0.000 2.117 330 D HA -0.120 4.692 4.640 0.288 0.000 0.198 330 D C 2.211 178.443 176.300 -0.114 0.000 0.982 330 D CA 1.580 55.566 54.000 -0.024 0.000 0.828 330 D CB -0.566 40.225 40.800 -0.015 0.000 0.967 330 D HN 0.385 nan 8.370 nan 0.000 0.464 331 G N -0.017 108.713 108.800 -0.116 0.000 2.422 331 G HA2 -0.252 3.881 3.960 0.288 0.000 0.218 331 G HA3 -0.252 3.881 3.960 0.288 0.000 0.218 331 G C 1.441 176.085 174.900 -0.426 0.000 1.140 331 G CA 0.185 44.994 45.100 -0.484 0.000 0.775 331 G HN 0.213 nan 8.290 nan 0.000 0.545 332 F N 1.696 121.479 119.950 -0.279 0.000 2.075 332 F HA 0.013 4.712 4.527 0.288 0.000 0.297 332 F C 2.827 178.463 175.800 -0.274 0.000 1.113 332 F CA 1.499 59.350 58.000 -0.249 0.000 1.218 332 F CB -0.240 38.679 39.000 -0.136 0.000 0.984 332 F HN 0.002 nan 8.300 nan 0.000 0.472 333 R N 0.348 120.676 120.500 -0.286 0.000 2.091 333 R HA -0.166 4.347 4.340 0.288 0.000 0.238 333 R C 2.119 178.140 176.300 -0.464 0.000 1.136 333 R CA 1.926 57.799 56.100 -0.378 0.000 0.959 333 R CB -0.576 29.625 30.300 -0.166 0.000 0.856 333 R HN 0.446 nan 8.270 nan 0.000 0.437 334 E N -0.988 118.904 120.200 -0.513 0.000 2.153 334 E HA -0.086 4.437 4.350 0.288 0.000 0.194 334 E C 1.117 177.182 176.600 -0.891 0.000 0.988 334 E CA 0.882 56.855 56.400 -0.712 0.000 0.811 334 E CB 0.107 29.268 29.700 -0.898 0.000 0.746 334 E HN 0.610 nan 8.360 nan 0.000 0.466 335 G N -0.305 108.002 108.800 -0.821 0.000 2.184 335 G HA2 -0.224 3.909 3.960 0.288 0.000 0.206 335 G HA3 -0.224 3.909 3.960 0.288 0.000 0.206 335 G C 0.601 175.195 174.900 -0.511 0.000 0.995 335 G CA 0.088 44.806 45.100 -0.637 0.000 0.651 335 G HN 0.174 nan 8.290 nan 0.000 0.511 336 F N 0.183 119.812 119.950 -0.535 0.000 2.270 336 F HA 0.355 5.055 4.527 0.288 0.000 0.295 336 F C 1.149 176.670 175.800 -0.466 0.000 1.087 336 F CA -0.079 57.497 58.000 -0.706 0.000 1.365 336 F CB -0.222 37.880 39.000 -1.497 0.000 1.056 336 F HN 0.217 nan 8.300 nan 0.000 0.506 337 Y N 0.647 120.763 120.300 -0.306 0.000 2.960 337 Y HA 0.420 5.143 4.550 0.289 0.000 0.343 337 Y C 0.701 176.400 175.900 -0.336 0.000 1.106 337 Y CA -1.299 56.404 58.100 -0.660 0.000 1.221 337 Y CB -0.403 37.348 38.460 -1.181 0.000 1.232 337 Y HN -0.043 nan 8.280 nan 0.000 0.577 338 L N -0.092 121.113 121.223 -0.029 0.000 2.362 338 L HA 0.250 4.763 4.340 0.288 0.000 0.204 338 L C -0.341 176.402 176.870 -0.210 0.000 1.060 338 L CA 0.552 55.228 54.840 -0.274 0.000 0.827 338 L CB 0.276 41.692 42.059 -1.071 0.000 1.027 338 L HN 0.178 nan 8.230 nan 0.000 0.474 339 F N 1.674 121.888 119.950 0.442 0.000 2.359 339 F HA 0.366 5.065 4.527 0.288 0.000 0.369 339 F C -2.278 173.511 175.800 -0.019 0.000 1.084 339 F CA -3.505 54.605 58.000 0.184 0.000 1.096 339 F CB 0.196 39.206 39.000 0.017 0.000 1.335 339 F HN -0.214 nan 8.300 nan 0.000 0.457 340 P HA -0.024 nan 4.420 nan 0.000 0.266 340 P C 0.124 177.254 177.300 -0.282 0.000 1.215 340 P CA 0.416 63.235 63.100 -0.468 0.000 0.763 340 P CB 0.977 32.584 31.700 -0.155 0.000 0.806 341 D N 3.717 123.922 120.400 -0.325 0.000 2.751 341 D HA -0.205 4.608 4.640 0.288 0.000 0.233 341 D C 1.190 177.222 176.300 -0.446 0.000 1.149 341 D CA 2.091 55.978 54.000 -0.189 0.000 0.682 341 D CB -1.614 39.138 40.800 -0.080 0.000 1.068 341 D HN 0.786 nan 8.370 nan 0.000 0.429 342 G N -0.687 107.632 108.800 -0.801 0.000 2.184 342 G HA2 -0.404 3.728 3.960 0.288 0.000 0.264 342 G HA3 -0.404 3.728 3.960 0.288 0.000 0.264 342 G C 0.457 175.039 174.900 -0.530 0.000 0.975 342 G CA 0.534 44.805 45.100 -1.383 0.000 0.642 342 G HN 0.633 nan 8.290 nan 0.000 0.536 343 R N 0.105 120.477 120.500 -0.214 0.000 2.438 343 R HA 0.365 4.878 4.340 0.288 0.000 0.287 343 R C 1.463 177.808 176.300 0.076 0.000 1.077 343 R CA 0.206 56.270 56.100 -0.060 0.000 1.034 343 R CB 0.259 30.544 30.300 -0.026 0.000 0.993 343 R HN 0.398 nan 8.270 nan 0.000 0.459 344 N N 0.975 119.690 118.700 0.024 0.000 2.149 344 N HA -0.166 4.747 4.740 0.288 0.000 0.188 344 N C -0.013 175.651 175.510 0.256 0.000 1.019 344 N CA 0.903 54.020 53.050 0.112 0.000 0.857 344 N CB 0.197 38.691 38.487 0.013 0.000 0.997 344 N HN 0.389 nan 8.380 nan 0.000 0.426 345 Q N 1.227 121.112 119.800 0.141 0.000 2.274 345 Q HA 0.171 4.683 4.340 0.288 0.000 0.256 345 Q C -0.957 175.094 176.000 0.084 0.000 0.927 345 Q CA 0.023 55.890 55.803 0.107 0.000 0.939 345 Q CB 1.222 29.985 28.738 0.041 0.000 1.201 345 Q HN 0.269 nan 8.270 nan 0.000 0.426 346 N N 3.593 122.337 118.700 0.072 0.000 2.400 346 N HA 0.353 5.266 4.740 0.288 0.000 0.288 346 N C -2.393 173.041 175.510 -0.127 0.000 1.024 346 N CA -1.573 51.482 53.050 0.009 0.000 0.894 346 N CB 1.399 39.913 38.487 0.045 0.000 1.173 346 N HN 0.133 nan 8.380 nan 0.000 0.487 347 P HA -0.009 nan 4.420 nan 0.000 0.265 347 P C -0.824 176.368 177.300 -0.179 0.000 1.193 347 P CA 0.066 63.031 63.100 -0.224 0.000 0.765 347 P CB 0.458 31.910 31.700 -0.414 0.000 0.823 348 D N 3.447 123.762 120.400 -0.142 0.000 2.470 348 D HA 0.036 4.849 4.640 0.288 0.000 0.226 348 D C 0.804 177.054 176.300 -0.082 0.000 1.196 348 D CA 0.046 53.962 54.000 -0.141 0.000 0.979 348 D CB 0.237 40.974 40.800 -0.106 0.000 1.059 348 D HN 0.309 nan 8.370 nan 0.000 0.515 349 L N 1.829 123.017 121.223 -0.057 0.000 2.395 349 L HA -0.015 4.498 4.340 0.288 0.000 0.218 349 L C 1.334 178.166 176.870 -0.063 0.000 1.130 349 L CA 0.515 55.372 54.840 0.028 0.000 0.826 349 L CB -0.122 42.053 42.059 0.194 0.000 0.941 349 L HN 0.198 nan 8.230 nan 0.000 0.451 350 T N 1.452 115.957 114.554 -0.082 0.000 4.647 350 T HA 0.411 4.934 4.350 0.288 0.000 0.224 350 T C 0.518 175.164 174.700 -0.090 0.000 0.928 350 T CA 0.297 62.346 62.100 -0.085 0.000 0.969 350 T CB -0.468 68.363 68.868 -0.061 0.000 1.425 350 T HN 0.530 nan 8.240 nan 0.000 1.045 351 G N 0.000 108.728 108.800 -0.120 0.000 5.446 351 G HA2 0.000 4.133 3.960 0.288 0.000 0.244 351 G HA3 0.000 4.133 3.960 0.288 0.000 0.244 351 G CA 0.000 45.038 45.100 -0.104 0.000 0.502 351 G HN 0.000 nan 8.290 nan 0.000 0.925