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 2v8y_1_A DATA FIRST_RESID 32 DATA SEQUENCE EHYIKHPLQN RWALWFFKND KSKTWQANLR LISKFDTVED FWALYNHIQL DATA SEQUENCE SSNLMPGCDY SLFKDGIEPM WEDEKNKRGG RWLITLNKQQ RRSDLDRFWL DATA SEQUENCE ETLLCLIGES FDDYSDDVCG AVVNVRAKGD KIAIWTTECE NREAVTHIGR DATA SEQUENCE VYKERLGLPP KIVIGYQSHA DTATXXXXXT KNRFVV 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.466 176.600 -0.224 0.000 1.382 32 E CA 0.000 56.178 56.400 -0.370 0.000 0.976 32 E CB 0.000 29.514 29.700 -0.310 0.000 0.812 33 H N -0.124 118.903 119.070 -0.072 0.000 2.524 33 H HA -0.014 4.546 4.556 0.006 0.000 0.282 33 H C 1.452 176.830 175.328 0.083 0.000 1.016 33 H CA 1.726 57.797 56.048 0.039 0.000 1.270 33 H CB 0.156 29.991 29.762 0.122 0.000 1.394 33 H HN 0.308 nan 8.280 nan 0.000 0.568 34 Y N -2.758 117.586 120.300 0.074 0.000 2.648 34 Y HA 0.379 4.933 4.550 0.006 0.000 0.270 34 Y C -0.139 175.761 175.900 -0.000 0.000 1.043 34 Y CA -0.579 57.547 58.100 0.043 0.000 1.238 34 Y CB 0.210 38.699 38.460 0.050 0.000 1.385 34 Y HN -0.114 nan 8.280 nan 0.000 0.569 35 I N 3.292 123.548 120.570 -0.523 0.000 2.353 35 I HA 0.222 4.396 4.170 0.006 0.000 0.293 35 I C -0.095 175.859 176.117 -0.271 0.000 0.992 35 I CA -0.672 60.379 61.300 -0.415 0.000 1.268 35 I CB 1.289 38.924 38.000 -0.608 0.000 1.387 35 I HN 0.099 nan 8.210 nan 0.000 0.478 36 K N 4.752 125.080 120.400 -0.121 0.000 2.258 36 K HA 0.159 4.482 4.320 0.006 0.000 0.264 36 K C -0.700 175.829 176.600 -0.117 0.000 1.007 36 K CA -0.372 55.884 56.287 -0.052 0.000 0.941 36 K CB 0.361 32.897 32.500 0.059 0.000 0.966 36 K HN 0.454 nan 8.250 nan 0.000 0.480 37 H N 3.020 122.113 119.070 0.038 0.000 2.864 37 H HA 0.103 4.663 4.556 0.006 0.000 0.281 37 H C -2.052 173.308 175.328 0.053 0.000 1.093 37 H CA -1.483 54.584 56.048 0.033 0.000 1.453 37 H CB 0.064 29.850 29.762 0.041 0.000 1.462 37 H HN 0.314 nan 8.280 nan 0.000 0.480 38 P HA 0.055 nan 4.420 nan 0.000 0.274 38 P C -0.385 176.986 177.300 0.118 0.000 1.231 38 P CA -0.288 62.876 63.100 0.106 0.000 0.790 38 P CB 1.399 33.135 31.700 0.059 0.000 0.951 39 L N 1.619 122.924 121.223 0.137 0.000 2.360 39 L HA 0.250 4.594 4.340 0.006 0.000 0.271 39 L C 2.207 179.142 176.870 0.109 0.000 1.057 39 L CA -0.566 54.362 54.840 0.147 0.000 0.803 39 L CB 0.681 42.891 42.059 0.251 0.000 1.207 39 L HN 0.321 nan 8.230 nan 0.000 0.445 40 Q N 1.725 121.585 119.800 0.101 0.000 2.112 40 Q HA -0.155 4.189 4.340 0.006 0.000 0.206 40 Q C -0.220 175.788 176.000 0.014 0.000 0.987 40 Q CA 1.875 57.713 55.803 0.059 0.000 0.858 40 Q CB 0.049 28.827 28.738 0.068 0.000 0.905 40 Q HN 0.687 nan 8.270 nan 0.000 0.420 41 N N -0.794 117.918 118.700 0.021 0.000 2.292 41 N HA 0.340 5.083 4.740 0.006 0.000 0.303 41 N C -1.491 173.869 175.510 -0.251 0.000 1.140 41 N CA -0.753 52.155 53.050 -0.238 0.000 0.788 41 N CB 1.459 39.565 38.487 -0.636 0.000 1.361 41 N HN 0.033 nan 8.380 nan 0.000 0.489 42 R N 0.900 121.211 120.500 -0.316 0.000 2.438 42 R HA 0.299 4.642 4.340 0.006 0.000 0.287 42 R C -1.293 174.656 176.300 -0.585 0.000 1.077 42 R CA -0.079 55.846 56.100 -0.292 0.000 1.034 42 R CB 0.502 30.701 30.300 -0.167 0.000 0.993 42 R HN 0.539 nan 8.270 nan 0.000 0.459 43 W N 2.404 123.422 121.300 -0.470 0.000 2.781 43 W HA 0.629 5.293 4.660 0.006 0.000 0.345 43 W C -0.798 175.409 176.519 -0.520 0.000 1.085 43 W CA -0.684 56.348 57.345 -0.522 0.000 1.198 43 W CB 2.097 31.088 29.460 -0.783 0.000 1.423 43 W HN 0.613 nan 8.180 nan 0.000 0.532 44 A N 2.794 125.656 122.820 0.070 0.000 2.343 44 A HA 0.724 5.047 4.320 0.006 0.000 0.308 44 A C -1.846 175.864 177.584 0.210 0.000 1.092 44 A CA -0.747 51.312 52.037 0.037 0.000 0.751 44 A CB 0.981 20.000 19.000 0.031 0.000 1.203 44 A HN 0.656 nan 8.150 nan 0.000 0.452 45 L N 2.282 123.600 121.223 0.158 0.000 2.292 45 L HA 0.773 5.116 4.340 0.006 0.000 0.284 45 L C -1.246 175.720 176.870 0.159 0.000 1.065 45 L CA 0.004 55.034 54.840 0.317 0.000 0.806 45 L CB 0.382 42.653 42.059 0.353 0.000 1.175 45 L HN 0.708 nan 8.230 nan 0.000 0.431 46 W N 4.537 126.040 121.300 0.338 0.000 2.781 46 W HA 0.541 5.204 4.660 0.004 0.000 0.345 46 W C -1.068 175.684 176.519 0.388 0.000 1.085 46 W CA -0.391 57.118 57.345 0.274 0.000 1.198 46 W CB 1.407 30.952 29.460 0.143 0.000 1.423 46 W HN 0.305 nan 8.180 nan 0.000 0.532 47 F N 2.956 123.125 119.950 0.366 0.000 2.540 47 F HA 0.609 5.137 4.527 0.001 0.000 0.317 47 F C -1.587 174.295 175.800 0.137 0.000 1.104 47 F CA -1.797 56.326 58.000 0.205 0.000 0.913 47 F CB 0.987 40.053 39.000 0.110 0.000 1.170 47 F HN 0.182 nan 8.300 nan 0.000 0.450 48 F N 6.739 126.193 119.950 -0.827 0.000 2.467 48 F HA 0.533 5.063 4.527 0.004 0.000 0.336 48 F C -1.097 174.111 175.800 -0.987 0.000 1.123 48 F CA -0.532 57.041 58.000 -0.712 0.000 0.964 48 F CB 0.975 39.675 39.000 -0.500 0.000 1.136 48 F HN 0.470 nan 8.300 nan 0.000 0.447 49 K N 4.983 124.739 120.400 -1.073 0.000 2.426 49 K HA 0.271 4.594 4.320 0.006 0.000 0.254 49 K C -1.050 175.048 176.600 -0.835 0.000 0.936 49 K CA -0.939 54.950 56.287 -0.663 0.000 0.801 49 K CB 1.224 33.619 32.500 -0.175 0.000 1.139 49 K HN 0.715 nan 8.250 nan 0.000 0.424 50 N N 2.547 120.987 118.700 -0.433 0.000 2.483 50 N HA -0.043 4.701 4.740 0.006 0.000 0.264 50 N C -1.383 174.005 175.510 -0.203 0.000 1.197 50 N CA 0.592 53.491 53.050 -0.252 0.000 0.927 50 N CB 0.716 39.270 38.487 0.112 0.000 1.065 50 N HN 0.513 nan 8.380 nan 0.000 0.461 51 D N 2.615 122.901 120.400 -0.190 0.000 2.479 51 D HA 0.182 4.825 4.640 0.006 0.000 0.246 51 D C -0.031 176.238 176.300 -0.051 0.000 1.336 51 D CA -0.390 53.545 54.000 -0.109 0.000 0.967 51 D CB 0.836 41.555 40.800 -0.134 0.000 1.275 51 D HN 0.495 nan 8.370 nan 0.000 0.577 52 K N 0.736 121.130 120.400 -0.010 0.000 2.442 52 K HA -0.075 4.249 4.320 0.006 0.000 0.198 52 K C 1.571 178.179 176.600 0.013 0.000 1.044 52 K CA 1.007 57.306 56.287 0.019 0.000 0.948 52 K CB 0.218 32.734 32.500 0.025 0.000 0.762 52 K HN 0.390 nan 8.250 nan 0.000 0.472 53 S N -0.063 115.634 115.700 -0.004 0.000 2.603 53 S HA 0.063 4.537 4.470 0.006 0.000 0.220 53 S C 0.316 174.913 174.600 -0.005 0.000 0.967 53 S CA 0.000 58.198 58.200 -0.003 0.000 0.920 53 S CB 0.144 63.338 63.200 -0.010 0.000 0.773 53 S HN 0.053 nan 8.310 nan 0.000 0.529 54 K N 1.593 121.986 120.400 -0.012 0.000 2.350 54 K HA 0.426 4.750 4.320 0.006 0.000 0.241 54 K C -0.311 176.298 176.600 0.016 0.000 0.994 54 K CA -0.623 55.654 56.287 -0.016 0.000 0.839 54 K CB 1.615 34.079 32.500 -0.061 0.000 1.244 54 K HN 0.279 nan 8.250 nan 0.000 0.443 55 T N -2.087 112.484 114.554 0.028 0.000 2.900 55 T HA -0.037 4.316 4.350 0.006 0.000 0.307 55 T C 1.017 175.782 174.700 0.109 0.000 1.065 55 T CA -0.363 61.787 62.100 0.083 0.000 1.105 55 T CB 0.431 69.346 68.868 0.079 0.000 0.979 55 T HN 0.799 nan 8.240 nan 0.000 0.544 56 W N 2.137 123.457 121.300 0.034 0.000 2.302 56 W HA -0.218 4.445 4.660 0.004 0.000 0.320 56 W C 2.541 179.119 176.519 0.098 0.000 1.241 56 W CA 1.736 59.141 57.345 0.099 0.000 1.264 56 W CB -0.378 29.078 29.460 -0.006 0.000 1.154 56 W HN 0.875 nan 8.180 nan 0.000 0.483 57 Q N -0.474 119.387 119.800 0.102 0.000 2.112 57 Q HA -0.248 4.095 4.340 0.006 0.000 0.206 57 Q C 2.321 178.198 176.000 -0.204 0.000 0.987 57 Q CA 1.988 57.724 55.803 -0.112 0.000 0.858 57 Q CB -0.709 28.066 28.738 0.062 0.000 0.905 57 Q HN 0.423 nan 8.270 nan 0.000 0.420 58 A N 0.774 123.519 122.820 -0.125 0.000 2.168 58 A HA -0.104 4.220 4.320 0.006 0.000 0.215 58 A C 1.376 178.841 177.584 -0.199 0.000 1.152 58 A CA 0.875 52.842 52.037 -0.116 0.000 0.716 58 A CB -0.092 18.868 19.000 -0.066 0.000 0.794 58 A HN 0.280 nan 8.150 nan 0.000 0.465 59 N N -0.734 117.754 118.700 -0.353 0.000 2.398 59 N HA 0.076 4.819 4.740 0.006 0.000 0.188 59 N C -0.291 174.878 175.510 -0.567 0.000 1.122 59 N CA 0.192 52.896 53.050 -0.576 0.000 0.866 59 N CB 0.122 37.999 38.487 -1.018 0.000 0.970 59 N HN 0.382 nan 8.380 nan 0.000 0.462 60 L N 1.695 122.699 121.223 -0.365 0.000 2.262 60 L HA 0.331 4.675 4.340 0.006 0.000 0.288 60 L C -0.363 176.559 176.870 0.087 0.000 1.035 60 L CA -0.220 54.511 54.840 -0.182 0.000 0.820 60 L CB 0.353 42.159 42.059 -0.423 0.000 1.204 60 L HN -0.142 nan 8.230 nan 0.000 0.424 61 R N 4.096 124.736 120.500 0.233 0.000 2.599 61 R HA 0.466 4.810 4.340 0.006 0.000 0.295 61 R C -1.217 175.241 176.300 0.263 0.000 0.963 61 R CA -1.251 55.007 56.100 0.263 0.000 0.883 61 R CB 2.034 32.417 30.300 0.138 0.000 1.171 61 R HN 0.494 nan 8.270 nan 0.000 0.450 62 L N 4.262 125.431 121.223 -0.090 0.000 2.500 62 L HA 0.081 4.425 4.340 0.006 0.000 0.272 62 L C 0.738 177.489 176.870 -0.197 0.000 1.149 62 L CA 0.710 55.214 54.840 -0.559 0.000 0.897 62 L CB 0.187 41.758 42.059 -0.812 0.000 1.178 62 L HN 0.705 nan 8.230 nan 0.000 0.473 63 I N 2.593 123.102 120.570 -0.102 0.000 2.130 63 I HA -0.058 4.116 4.170 0.006 0.000 0.232 63 I C 0.894 176.990 176.117 -0.036 0.000 1.064 63 I CA 1.349 62.649 61.300 0.001 0.000 1.338 63 I CB -0.303 37.764 38.000 0.111 0.000 1.084 63 I HN 0.862 nan 8.210 nan 0.000 0.404 64 S N -1.064 114.617 115.700 -0.031 0.000 2.643 64 S HA 0.463 4.937 4.470 0.006 0.000 0.266 64 S C -1.311 173.312 174.600 0.039 0.000 1.130 64 S CA -1.166 57.034 58.200 0.000 0.000 0.817 64 S CB 1.752 65.003 63.200 0.085 0.000 1.107 64 S HN 0.105 nan 8.310 nan 0.000 0.471 65 K N 0.266 120.699 120.400 0.055 0.000 2.267 65 K HA 0.837 5.161 4.320 0.006 0.000 0.246 65 K C -1.347 175.360 176.600 0.178 0.000 0.954 65 K CA -0.703 55.598 56.287 0.024 0.000 0.824 65 K CB 1.537 34.007 32.500 -0.050 0.000 1.167 65 K HN 0.681 nan 8.250 nan 0.000 0.431 66 F N -0.904 119.131 119.950 0.140 0.000 2.668 66 F HA 0.431 4.961 4.527 0.005 0.000 0.309 66 F C -0.892 175.014 175.800 0.177 0.000 1.117 66 F CA -1.131 56.957 58.000 0.147 0.000 0.951 66 F CB 1.379 40.478 39.000 0.165 0.000 1.323 66 F HN 0.520 nan 8.300 nan 0.000 0.451 67 D N -0.748 119.859 120.400 0.345 0.000 2.712 67 D HA 0.229 4.873 4.640 0.006 0.000 0.300 67 D C -0.395 176.068 176.300 0.272 0.000 1.521 67 D CA 0.159 54.312 54.000 0.255 0.000 0.790 67 D CB 0.100 40.962 40.800 0.105 0.000 1.155 67 D HN 0.832 nan 8.370 nan 0.000 0.456 68 T N -3.939 110.820 114.554 0.341 0.000 2.883 68 T HA 0.453 4.807 4.350 0.006 0.000 0.296 68 T C 1.038 175.886 174.700 0.246 0.000 1.117 68 T CA -0.524 61.727 62.100 0.251 0.000 1.006 68 T CB 1.554 70.540 68.868 0.196 0.000 1.191 68 T HN -0.245 nan 8.240 nan 0.000 0.508 69 V N 1.118 121.150 119.914 0.196 0.000 2.295 69 V HA -0.096 4.028 4.120 0.006 0.000 0.246 69 V C 2.679 178.915 176.094 0.237 0.000 1.049 69 V CA 2.119 64.510 62.300 0.153 0.000 1.024 69 V CB -1.068 30.845 31.823 0.150 0.000 0.648 69 V HN 0.933 nan 8.190 nan 0.000 0.447 70 E N 0.362 120.718 120.200 0.260 0.000 2.085 70 E HA -0.210 4.144 4.350 0.006 0.000 0.194 70 E C 1.993 178.697 176.600 0.173 0.000 0.994 70 E CA 1.541 58.092 56.400 0.251 0.000 0.801 70 E CB -0.383 29.438 29.700 0.202 0.000 0.743 70 E HN 0.572 nan 8.360 nan 0.000 0.453 71 D N -0.413 120.071 120.400 0.141 0.000 2.178 71 D HA -0.142 4.502 4.640 0.006 0.000 0.202 71 D C 1.716 177.934 176.300 -0.136 0.000 0.974 71 D CA 0.592 54.647 54.000 0.092 0.000 0.841 71 D CB -0.254 40.668 40.800 0.204 0.000 0.953 71 D HN 0.159 nan 8.370 nan 0.000 0.478 72 F N 0.085 119.732 119.950 -0.506 0.000 2.102 72 F HA -0.174 4.357 4.527 0.006 0.000 0.298 72 F C 1.993 177.418 175.800 -0.625 0.000 1.105 72 F CA 1.453 58.779 58.000 -1.123 0.000 1.239 72 F CB -0.636 37.662 39.000 -1.170 0.000 0.991 72 F HN -0.052 nan 8.300 nan 0.000 0.474 73 W N 0.233 121.275 121.300 -0.431 0.000 2.402 73 W HA 0.004 4.668 4.660 0.005 0.000 0.286 73 W C 2.597 178.958 176.519 -0.264 0.000 1.221 73 W CA 1.078 58.185 57.345 -0.396 0.000 1.257 73 W CB -0.676 28.719 29.460 -0.108 0.000 1.120 73 W HN 0.109 nan 8.180 nan 0.000 0.551 74 A N 0.006 122.850 122.820 0.041 0.000 1.972 74 A HA -0.187 4.136 4.320 0.006 0.000 0.219 74 A C 1.863 179.477 177.584 0.050 0.000 1.169 74 A CA 1.672 53.744 52.037 0.058 0.000 0.635 74 A CB -0.723 18.320 19.000 0.072 0.000 0.810 74 A HN 0.314 nan 8.150 nan 0.000 0.446 75 L N -2.244 118.897 121.223 -0.137 0.000 2.102 75 L HA 0.040 4.384 4.340 0.006 0.000 0.202 75 L C 2.263 178.890 176.870 -0.404 0.000 1.076 75 L CA 2.012 56.736 54.840 -0.193 0.000 0.761 75 L CB -0.898 41.041 42.059 -0.200 0.000 0.921 75 L HN 0.451 nan 8.230 nan 0.000 0.444 76 Y N 0.682 120.597 120.300 -0.641 0.000 2.165 76 Y HA -0.273 4.282 4.550 0.008 0.000 0.286 76 Y C 2.250 177.986 175.900 -0.273 0.000 1.155 76 Y CA 2.153 59.912 58.100 -0.569 0.000 1.164 76 Y CB -0.295 37.607 38.460 -0.931 0.000 0.978 76 Y HN 0.363 nan 8.280 nan 0.000 0.513 77 N N -0.695 117.951 118.700 -0.090 0.000 2.396 77 N HA -0.166 4.578 4.740 0.006 0.000 0.180 77 N C 1.585 177.052 175.510 -0.072 0.000 1.028 77 N CA 1.554 54.583 53.050 -0.035 0.000 0.893 77 N CB -0.586 37.954 38.487 0.090 0.000 0.967 77 N HN 0.745 nan 8.380 nan 0.000 0.440 78 H N -0.609 118.390 119.070 -0.118 0.000 2.575 78 H HA 0.176 4.735 4.556 0.005 0.000 0.267 78 H C 0.638 175.904 175.328 -0.103 0.000 0.966 78 H CA -0.276 55.717 56.048 -0.092 0.000 1.165 78 H CB 0.242 29.967 29.762 -0.062 0.000 1.433 78 H HN 0.125 nan 8.280 nan 0.000 0.544 79 I N -0.520 119.794 120.570 -0.426 0.000 2.607 79 I HA 0.296 4.470 4.170 0.006 0.000 0.305 79 I C -0.253 175.766 176.117 -0.162 0.000 0.995 79 I CA -1.340 59.787 61.300 -0.289 0.000 1.148 79 I CB 1.893 39.685 38.000 -0.347 0.000 1.323 79 I HN -0.163 nan 8.210 nan 0.000 0.461 80 Q N 4.139 123.933 119.800 -0.010 0.000 2.304 80 Q HA 0.179 4.522 4.340 0.006 0.000 0.301 80 Q C -0.345 175.712 176.000 0.095 0.000 1.063 80 Q CA 0.315 56.146 55.803 0.047 0.000 0.947 80 Q CB 0.659 29.449 28.738 0.086 0.000 1.201 80 Q HN 0.584 nan 8.270 nan 0.000 0.389 81 L N 1.767 123.018 121.223 0.047 0.000 2.543 81 L HA -0.118 4.226 4.340 0.006 0.000 0.285 81 L C 1.687 178.676 176.870 0.199 0.000 1.236 81 L CA -0.008 54.903 54.840 0.118 0.000 0.871 81 L CB 0.161 42.276 42.059 0.094 0.000 1.121 81 L HN 0.735 nan 8.230 nan 0.000 0.501 82 S N 0.796 116.651 115.700 0.259 0.000 2.374 82 S HA -0.214 4.260 4.470 0.006 0.000 0.227 82 S C 1.980 176.638 174.600 0.096 0.000 1.037 82 S CA 1.714 60.022 58.200 0.180 0.000 1.024 82 S CB -0.216 63.037 63.200 0.088 0.000 0.861 82 S HN 0.930 nan 8.310 nan 0.000 0.456 83 S N 1.707 117.467 115.700 0.099 0.000 2.440 83 S HA -0.108 4.365 4.470 0.006 0.000 0.238 83 S C 1.241 175.874 174.600 0.054 0.000 1.010 83 S CA 1.473 59.713 58.200 0.067 0.000 0.972 83 S CB -0.503 62.736 63.200 0.065 0.000 0.774 83 S HN 0.545 nan 8.310 nan 0.000 0.501 84 N N 0.124 118.862 118.700 0.064 0.000 2.299 84 N HA 0.372 5.116 4.740 0.006 0.000 0.187 84 N C -0.151 175.386 175.510 0.045 0.000 1.099 84 N CA -0.142 52.938 53.050 0.049 0.000 0.867 84 N CB 0.047 38.561 38.487 0.046 0.000 0.974 84 N HN 0.391 nan 8.380 nan 0.000 0.477 85 L N 0.927 122.179 121.223 0.049 0.000 2.464 85 L HA 0.197 4.540 4.340 0.006 0.000 0.264 85 L C 0.697 177.590 176.870 0.037 0.000 1.199 85 L CA -0.254 54.612 54.840 0.044 0.000 0.818 85 L CB 0.483 42.555 42.059 0.021 0.000 1.102 85 L HN 0.081 nan 8.230 nan 0.000 0.473 86 M N 2.088 121.718 119.600 0.049 0.000 2.249 86 M HA 0.120 4.604 4.480 0.006 0.000 0.340 86 M C -2.070 174.245 176.300 0.025 0.000 1.166 86 M CA -1.379 53.944 55.300 0.038 0.000 1.115 86 M CB 0.089 32.716 32.600 0.045 0.000 1.606 86 M HN 0.228 nan 8.290 nan 0.000 0.448 87 P HA 0.028 nan 4.420 nan 0.000 0.264 87 P C 0.604 177.919 177.300 0.024 0.000 1.183 87 P CA 0.824 63.936 63.100 0.020 0.000 0.763 87 P CB 0.435 32.148 31.700 0.022 0.000 0.807 88 G N 1.059 109.875 108.800 0.027 0.000 2.194 88 G HA2 -0.217 3.747 3.960 0.006 0.000 0.236 88 G HA3 -0.217 3.747 3.960 0.006 0.000 0.236 88 G C 0.162 175.105 174.900 0.071 0.000 0.987 88 G CA -0.245 44.892 45.100 0.062 0.000 0.635 88 G HN 0.654 nan 8.290 nan 0.000 0.520 89 C N 1.756 121.039 119.300 -0.027 0.000 2.405 89 C HA 0.737 5.201 4.460 0.006 0.000 0.365 89 C C -0.109 174.750 174.990 -0.217 0.000 1.233 89 C CA -0.690 58.216 59.018 -0.186 0.000 2.230 89 C CB 1.096 28.707 27.740 -0.215 0.000 2.443 89 C HN 0.470 nan 8.230 nan 0.000 0.556 90 D N -0.111 120.087 120.400 -0.337 0.000 2.457 90 D HA 0.422 5.066 4.640 0.006 0.000 0.240 90 D C -1.077 175.039 176.300 -0.308 0.000 1.041 90 D CA -0.180 53.664 54.000 -0.260 0.000 0.861 90 D CB 0.973 41.686 40.800 -0.145 0.000 1.394 90 D HN 0.509 nan 8.370 nan 0.000 0.473 91 Y N 0.066 120.306 120.300 -0.099 0.000 2.361 91 Y HA 0.476 5.033 4.550 0.010 0.000 0.332 91 Y C 0.429 176.408 175.900 0.132 0.000 1.101 91 Y CA -0.451 57.696 58.100 0.078 0.000 1.137 91 Y CB 1.722 40.234 38.460 0.088 0.000 1.207 91 Y HN 0.101 nan 8.280 nan 0.000 0.463 92 S N 3.398 119.436 115.700 0.564 0.000 2.557 92 S HA 0.489 4.963 4.470 0.006 0.000 0.291 92 S C -1.623 173.437 174.600 0.766 0.000 1.116 92 S CA -0.660 57.890 58.200 0.584 0.000 0.992 92 S CB 1.669 65.064 63.200 0.325 0.000 1.028 92 S HN 0.493 nan 8.310 nan 0.000 0.484 93 L N 3.693 125.343 121.223 0.711 0.000 2.319 93 L HA 0.729 5.073 4.340 0.006 0.000 0.281 93 L C -1.894 175.289 176.870 0.521 0.000 1.005 93 L CA -0.176 55.010 54.840 0.578 0.000 0.828 93 L CB 0.312 42.539 42.059 0.280 0.000 1.227 93 L HN 0.578 nan 8.230 nan 0.000 0.415 94 F N 2.920 123.162 119.950 0.486 0.000 2.563 94 F HA 0.515 5.045 4.527 0.006 0.000 0.316 94 F C 0.193 176.159 175.800 0.277 0.000 1.076 94 F CA -0.872 57.357 58.000 0.382 0.000 0.921 94 F CB 1.833 40.942 39.000 0.182 0.000 1.209 94 F HN 0.278 nan 8.300 nan 0.000 0.462 95 K N 1.343 121.759 120.400 0.027 0.000 2.489 95 K HA -0.000 4.324 4.320 0.006 0.000 0.278 95 K C -0.577 175.969 176.600 -0.091 0.000 1.000 95 K CA -0.033 55.980 56.287 -0.456 0.000 1.012 95 K CB 0.189 32.357 32.500 -0.554 0.000 0.903 95 K HN 0.490 nan 8.250 nan 0.000 0.485 96 D N 1.186 121.485 120.400 -0.169 0.000 2.533 96 D HA 0.004 4.648 4.640 0.006 0.000 0.236 96 D C 1.170 177.470 176.300 0.001 0.000 1.137 96 D CA 2.031 56.012 54.000 -0.032 0.000 0.867 96 D CB 0.403 41.146 40.800 -0.096 0.000 1.170 96 D HN 0.663 nan 8.370 nan 0.000 0.474 97 G N 2.925 111.772 108.800 0.079 0.000 2.241 97 G HA2 -0.236 3.727 3.960 0.006 0.000 0.244 97 G HA3 -0.236 3.727 3.960 0.006 0.000 0.244 97 G C 0.498 175.458 174.900 0.100 0.000 0.998 97 G CA 0.196 45.341 45.100 0.075 0.000 0.621 97 G HN 0.562 nan 8.290 nan 0.000 0.519 98 I N 1.795 122.448 120.570 0.138 0.000 2.307 98 I HA 0.376 4.550 4.170 0.006 0.000 0.289 98 I C 0.300 176.467 176.117 0.084 0.000 1.021 98 I CA -0.636 60.764 61.300 0.167 0.000 1.224 98 I CB 1.381 39.554 38.000 0.289 0.000 1.376 98 I HN 0.079 nan 8.210 nan 0.000 0.470 99 E N 8.132 128.284 120.200 -0.079 0.000 2.360 99 E HA 0.123 4.476 4.350 0.006 0.000 0.269 99 E C -1.929 174.218 176.600 -0.755 0.000 1.022 99 E CA -1.489 54.660 56.400 -0.418 0.000 0.887 99 E CB 0.767 30.285 29.700 -0.303 0.000 0.990 99 E HN 0.341 nan 8.360 nan 0.000 0.426 100 P HA -0.009 nan 4.420 nan 0.000 0.225 100 P C -0.995 175.829 177.300 -0.793 0.000 1.768 100 P CA 0.461 62.452 63.100 -1.847 0.000 0.943 100 P CB -0.577 30.072 31.700 -1.751 0.000 1.936 101 M N -1.854 117.546 119.600 -0.334 0.000 2.520 101 M HA 0.450 4.933 4.480 0.006 0.000 0.283 101 M C 0.281 176.626 176.300 0.076 0.000 1.237 101 M CA -1.120 54.140 55.300 -0.067 0.000 0.885 101 M CB 1.311 33.880 32.600 -0.051 0.000 1.727 101 M HN -0.131 nan 8.290 nan 0.000 0.468 102 W N 0.549 121.786 121.300 -0.104 0.000 2.465 102 W HA 0.148 4.812 4.660 0.007 0.000 0.268 102 W C 0.734 177.198 176.519 -0.093 0.000 1.242 102 W CA 1.472 58.666 57.345 -0.251 0.000 1.248 102 W CB -1.255 27.922 29.460 -0.472 0.000 1.118 102 W HN 0.798 nan 8.180 nan 0.000 0.587 103 E N 0.710 121.072 120.200 0.270 0.000 2.338 103 E HA -0.148 4.205 4.350 0.006 0.000 0.197 103 E C 0.778 177.457 176.600 0.131 0.000 1.007 103 E CA 1.076 57.601 56.400 0.208 0.000 0.849 103 E CB -0.392 29.382 29.700 0.123 0.000 0.774 103 E HN 0.235 nan 8.360 nan 0.000 0.506 104 D N 0.661 121.132 120.400 0.119 0.000 2.424 104 D HA -0.082 4.562 4.640 0.006 0.000 0.244 104 D C 0.901 177.276 176.300 0.126 0.000 1.134 104 D CA 0.046 54.108 54.000 0.104 0.000 0.881 104 D CB 0.803 41.662 40.800 0.098 0.000 1.191 104 D HN -0.033 nan 8.370 nan 0.000 0.445 105 E N 2.777 123.037 120.200 0.100 0.000 2.136 105 E HA -0.227 4.127 4.350 0.006 0.000 0.202 105 E C 1.384 178.054 176.600 0.117 0.000 1.019 105 E CA 1.342 57.798 56.400 0.094 0.000 0.819 105 E CB 0.147 29.892 29.700 0.076 0.000 0.739 105 E HN 0.500 nan 8.360 nan 0.000 0.458 106 K N 0.150 120.636 120.400 0.144 0.000 2.426 106 K HA 0.058 4.381 4.320 0.006 0.000 0.193 106 K C 1.249 177.995 176.600 0.243 0.000 1.028 106 K CA 0.136 56.527 56.287 0.172 0.000 1.047 106 K CB 0.201 32.802 32.500 0.170 0.000 0.821 106 K HN 0.080 nan 8.250 nan 0.000 0.513 107 N N 1.106 119.973 118.700 0.278 0.000 2.414 107 N HA -0.049 4.694 4.740 0.006 0.000 0.177 107 N C 1.514 177.205 175.510 0.301 0.000 1.062 107 N CA 0.465 53.740 53.050 0.374 0.000 0.890 107 N CB 0.242 39.004 38.487 0.458 0.000 1.070 107 N HN 0.338 nan 8.380 nan 0.000 0.454 108 K N 1.087 121.604 120.400 0.195 0.000 2.211 108 K HA 0.026 4.350 4.320 0.006 0.000 0.203 108 K C 1.292 177.938 176.600 0.076 0.000 1.050 108 K CA 0.916 57.280 56.287 0.128 0.000 0.945 108 K CB -0.021 32.533 32.500 0.090 0.000 0.732 108 K HN -0.026 nan 8.250 nan 0.000 0.451 109 R N 0.974 121.523 120.500 0.083 0.000 2.334 109 R HA 0.147 4.491 4.340 0.006 0.000 0.220 109 R C 0.890 177.213 176.300 0.039 0.000 0.917 109 R CA 0.063 56.188 56.100 0.042 0.000 1.073 109 R CB 0.846 31.172 30.300 0.044 0.000 1.056 109 R HN 0.332 nan 8.270 nan 0.000 0.506 110 G N -0.824 108.015 108.800 0.065 0.000 2.782 110 G HA2 0.668 4.631 3.960 0.006 0.000 0.201 110 G HA3 0.668 4.631 3.960 0.006 0.000 0.201 110 G C -0.212 174.457 174.900 -0.384 0.000 1.374 110 G CA -0.023 45.075 45.100 -0.003 0.000 1.039 110 G HN 0.267 nan 8.290 nan 0.000 0.576 111 G N -1.389 106.963 108.800 -0.747 0.000 2.427 111 G HA2 0.584 4.548 3.960 0.006 0.000 0.306 111 G HA3 0.584 4.548 3.960 0.006 0.000 0.306 111 G C -1.544 172.592 174.900 -1.273 0.000 1.280 111 G CA -0.372 43.830 45.100 -1.495 0.000 0.837 111 G HN 0.976 nan 8.290 nan 0.000 0.482 112 R N -1.171 118.482 120.500 -1.412 0.000 2.668 112 R HA 0.429 4.772 4.340 0.006 0.000 0.272 112 R C -1.953 174.001 176.300 -0.577 0.000 1.019 112 R CA -1.004 54.718 56.100 -0.629 0.000 0.894 112 R CB 1.224 31.339 30.300 -0.309 0.000 1.228 112 R HN 0.517 nan 8.270 nan 0.000 0.460 113 W N 3.082 124.422 121.300 0.067 0.000 2.345 113 W HA 0.378 5.041 4.660 0.005 0.000 0.308 113 W C 0.105 176.746 176.519 0.204 0.000 1.273 113 W CA -0.528 56.944 57.345 0.212 0.000 1.243 113 W CB 1.042 30.681 29.460 0.297 0.000 1.260 113 W HN 0.173 nan 8.180 nan 0.000 0.509 114 L N 6.229 127.683 121.223 0.385 0.000 2.307 114 L HA 0.484 4.828 4.340 0.006 0.000 0.284 114 L C -0.715 176.319 176.870 0.274 0.000 1.023 114 L CA -0.864 54.148 54.840 0.287 0.000 0.810 114 L CB 1.005 43.156 42.059 0.154 0.000 1.231 114 L HN 0.248 nan 8.230 nan 0.000 0.423 115 I N 3.721 124.447 120.570 0.260 0.000 2.354 115 I HA 0.230 4.404 4.170 0.006 0.000 0.286 115 I C 0.228 176.459 176.117 0.190 0.000 1.007 115 I CA -0.321 61.095 61.300 0.193 0.000 1.167 115 I CB 1.253 39.355 38.000 0.171 0.000 1.320 115 I HN 0.446 nan 8.210 nan 0.000 0.458 116 T N 7.680 122.327 114.554 0.155 0.000 2.743 116 T HA 0.603 4.956 4.350 0.006 0.000 0.293 116 T C 0.261 175.045 174.700 0.140 0.000 0.945 116 T CA -0.265 61.915 62.100 0.133 0.000 1.030 116 T CB 0.894 69.824 68.868 0.103 0.000 0.912 116 T HN 0.268 nan 8.240 nan 0.000 0.483 117 L N 4.420 125.725 121.223 0.135 0.000 2.331 117 L HA 0.533 4.876 4.340 0.006 0.000 0.275 117 L C 1.119 178.040 176.870 0.084 0.000 1.022 117 L CA -1.011 53.904 54.840 0.126 0.000 0.812 117 L CB 1.099 43.239 42.059 0.134 0.000 1.257 117 L HN 0.697 nan 8.230 nan 0.000 0.435 118 N N 0.897 119.638 118.700 0.069 0.000 2.476 118 N HA 0.236 4.979 4.740 0.006 0.000 0.287 118 N C 0.020 175.554 175.510 0.040 0.000 1.262 118 N CA -0.873 52.207 53.050 0.050 0.000 0.980 118 N CB 1.194 39.707 38.487 0.043 0.000 1.163 118 N HN 0.509 nan 8.380 nan 0.000 0.592 119 K N -0.479 119.940 120.400 0.032 0.000 2.148 119 K HA -0.102 4.221 4.320 0.006 0.000 0.204 119 K C 1.723 178.334 176.600 0.019 0.000 1.050 119 K CA 1.105 57.408 56.287 0.025 0.000 0.942 119 K CB -0.066 32.448 32.500 0.023 0.000 0.724 119 K HN 0.501 nan 8.250 nan 0.000 0.446 120 Q N 0.950 120.759 119.800 0.017 0.000 2.369 120 Q HA -0.101 4.243 4.340 0.006 0.000 0.206 120 Q C 1.700 177.698 176.000 -0.003 0.000 0.963 120 Q CA 1.178 56.986 55.803 0.008 0.000 0.894 120 Q CB 0.140 28.884 28.738 0.010 0.000 0.965 120 Q HN 0.516 nan 8.270 nan 0.000 0.475 121 Q N -0.206 119.593 119.800 -0.001 0.000 2.398 121 Q HA 0.012 4.355 4.340 0.006 0.000 0.204 121 Q C 1.934 177.913 176.000 -0.034 0.000 0.932 121 Q CA 0.057 55.842 55.803 -0.030 0.000 0.916 121 Q CB 0.091 28.828 28.738 -0.003 0.000 1.024 121 Q HN 0.215 nan 8.270 nan 0.000 0.504 122 R N 1.462 121.963 120.500 0.000 0.000 2.091 122 R HA -0.168 4.176 4.340 0.006 0.000 0.238 122 R C 2.241 178.542 176.300 0.001 0.000 1.136 122 R CA 1.490 57.596 56.100 0.011 0.000 0.959 122 R CB -0.007 30.307 30.300 0.023 0.000 0.856 122 R HN 0.071 nan 8.270 nan 0.000 0.437 123 R N 0.027 120.524 120.500 -0.006 0.000 2.062 123 R HA -0.087 4.256 4.340 0.006 0.000 0.231 123 R C 2.206 178.489 176.300 -0.028 0.000 1.136 123 R CA 2.091 58.186 56.100 -0.008 0.000 0.948 123 R CB -0.186 30.112 30.300 -0.004 0.000 0.845 123 R HN 0.387 nan 8.270 nan 0.000 0.430 124 S N -1.086 114.580 115.700 -0.056 0.000 2.458 124 S HA 0.046 4.520 4.470 0.006 0.000 0.223 124 S C 0.811 175.307 174.600 -0.173 0.000 1.019 124 S CA 0.677 58.826 58.200 -0.085 0.000 0.937 124 S CB 0.426 63.583 63.200 -0.072 0.000 0.788 124 S HN 0.336 nan 8.310 nan 0.000 0.511 125 D N 0.133 120.377 120.400 -0.259 0.000 2.434 125 D HA 0.247 4.890 4.640 0.006 0.000 0.288 125 D C 1.581 177.604 176.300 -0.462 0.000 1.083 125 D CA 0.022 53.655 54.000 -0.612 0.000 0.903 125 D CB -0.517 39.726 40.800 -0.928 0.000 1.476 125 D HN 0.227 nan 8.370 nan 0.000 0.502 126 L N 2.143 123.280 121.223 -0.143 0.000 1.963 126 L HA -0.213 4.131 4.340 0.006 0.000 0.220 126 L C 1.314 178.298 176.870 0.190 0.000 1.076 126 L CA 2.139 57.018 54.840 0.064 0.000 0.772 126 L CB -0.561 41.545 42.059 0.079 0.000 0.892 126 L HN -0.102 nan 8.230 nan 0.000 0.435 127 D N -1.132 119.368 120.400 0.166 0.000 2.144 127 D HA -0.176 4.467 4.640 0.006 0.000 0.200 127 D C 2.305 178.779 176.300 0.290 0.000 0.978 127 D CA 1.142 55.308 54.000 0.277 0.000 0.833 127 D CB -0.169 40.764 40.800 0.222 0.000 0.961 127 D HN 0.332 nan 8.370 nan 0.000 0.470 128 R N -0.087 120.511 120.500 0.163 0.000 2.082 128 R HA -0.099 4.245 4.340 0.006 0.000 0.234 128 R C 2.533 179.027 176.300 0.324 0.000 1.136 128 R CA 1.297 57.496 56.100 0.166 0.000 0.935 128 R CB -0.412 29.898 30.300 0.015 0.000 0.842 128 R HN 0.196 nan 8.270 nan 0.000 0.430 129 F N -0.960 119.097 119.950 0.178 0.000 2.102 129 F HA -0.321 4.210 4.527 0.006 0.000 0.298 129 F C 2.472 178.444 175.800 0.286 0.000 1.105 129 F CA 0.398 58.509 58.000 0.185 0.000 1.239 129 F CB -0.404 38.699 39.000 0.172 0.000 0.991 129 F HN 0.373 nan 8.300 nan 0.000 0.474 130 W N 1.251 122.761 121.300 0.351 0.000 2.335 130 W HA -0.282 4.384 4.660 0.011 0.000 0.311 130 W C 2.233 178.873 176.519 0.201 0.000 1.213 130 W CA 1.070 58.581 57.345 0.276 0.000 1.274 130 W CB -0.435 29.189 29.460 0.274 0.000 1.148 130 W HN 0.058 nan 8.180 nan 0.000 0.498 131 L N 1.852 123.144 121.223 0.114 0.000 2.046 131 L HA -0.199 4.145 4.340 0.006 0.000 0.208 131 L C 2.326 179.099 176.870 -0.162 0.000 1.077 131 L CA 2.572 57.332 54.840 -0.134 0.000 0.747 131 L CB -1.355 40.695 42.059 -0.015 0.000 0.896 131 L HN -0.090 nan 8.230 nan 0.000 0.432 132 E N -0.692 119.513 120.200 0.008 0.000 2.058 132 E HA -0.197 4.157 4.350 0.006 0.000 0.194 132 E C 2.050 178.624 176.600 -0.043 0.000 0.997 132 E CA 2.055 58.458 56.400 0.004 0.000 0.801 132 E CB -0.505 29.256 29.700 0.102 0.000 0.746 132 E HN 0.563 nan 8.360 nan 0.000 0.450 133 T N 1.036 115.607 114.554 0.027 0.000 2.635 133 T HA -0.184 4.170 4.350 0.006 0.000 0.267 133 T C 1.921 176.408 174.700 -0.356 0.000 1.040 133 T CA 1.637 63.725 62.100 -0.021 0.000 1.156 133 T CB -0.438 68.505 68.868 0.124 0.000 0.863 133 T HN 0.139 nan 8.240 nan 0.000 0.430 134 L N 0.391 121.244 121.223 -0.615 0.000 2.043 134 L HA -0.111 4.232 4.340 0.006 0.000 0.212 134 L C 2.528 178.942 176.870 -0.760 0.000 1.075 134 L CA 1.244 55.634 54.840 -0.751 0.000 0.752 134 L CB -0.708 40.899 42.059 -0.753 0.000 0.891 134 L HN 0.273 nan 8.230 nan 0.000 0.432 135 L N -1.519 119.342 121.223 -0.603 0.000 2.109 135 L HA -0.199 4.144 4.340 0.006 0.000 0.207 135 L C 2.676 179.270 176.870 -0.459 0.000 1.086 135 L CA 0.785 55.295 54.840 -0.549 0.000 0.760 135 L CB -0.646 41.200 42.059 -0.355 0.000 0.910 135 L HN 0.382 nan 8.230 nan 0.000 0.437 136 C N -0.149 118.917 119.300 -0.390 0.000 2.422 136 C HA -0.108 4.356 4.460 0.006 0.000 0.279 136 C C 2.718 177.430 174.990 -0.464 0.000 1.305 136 C CA 0.452 59.201 59.018 -0.448 0.000 1.757 136 C CB -0.681 26.874 27.740 -0.309 0.000 1.962 136 C HN 0.408 nan 8.230 nan 0.000 0.499 137 L N 1.184 122.131 121.223 -0.461 0.000 2.022 137 L HA -0.055 4.289 4.340 0.006 0.000 0.204 137 L C 2.568 179.094 176.870 -0.573 0.000 1.076 137 L CA 1.816 56.343 54.840 -0.521 0.000 0.749 137 L CB -1.001 40.526 42.059 -0.888 0.000 0.903 137 L HN 0.392 nan 8.230 nan 0.000 0.439 138 I N -1.464 118.607 120.570 -0.831 0.000 2.286 138 I HA -0.102 4.071 4.170 0.006 0.000 0.248 138 I C 2.177 178.141 176.117 -0.256 0.000 1.115 138 I CA 1.818 62.751 61.300 -0.611 0.000 1.392 138 I CB -1.033 36.489 38.000 -0.797 0.000 1.065 138 I HN 0.159 nan 8.210 nan 0.000 0.418 139 G N 0.199 108.808 108.800 -0.319 0.000 2.848 139 G HA2 -0.030 3.934 3.960 0.006 0.000 0.208 139 G HA3 -0.030 3.934 3.960 0.006 0.000 0.208 139 G C 0.409 175.213 174.900 -0.160 0.000 1.152 139 G CA 0.089 45.060 45.100 -0.214 0.000 0.789 139 G HN 0.560 nan 8.290 nan 0.000 0.531 140 E N -0.076 120.040 120.200 -0.140 0.000 2.246 140 E HA -0.159 4.195 4.350 0.006 0.000 0.211 140 E C 0.929 177.410 176.600 -0.199 0.000 1.278 140 E CA 0.791 57.143 56.400 -0.080 0.000 0.694 140 E CB -2.048 27.656 29.700 0.008 0.000 1.166 140 E HN 0.424 nan 8.360 nan 0.000 0.370 141 S N -1.105 114.308 115.700 -0.479 0.000 2.603 141 S HA 0.057 4.531 4.470 0.006 0.000 0.220 141 S C 0.866 175.143 174.600 -0.538 0.000 0.967 141 S CA 0.141 57.989 58.200 -0.587 0.000 0.920 141 S CB -0.106 62.639 63.200 -0.759 0.000 0.773 141 S HN 0.338 nan 8.310 nan 0.000 0.529 142 F N 2.061 122.045 119.950 0.056 0.000 2.837 142 F HA 0.251 4.782 4.527 0.006 0.000 0.298 142 F C 0.710 176.657 175.800 0.245 0.000 1.161 142 F CA -0.807 57.281 58.000 0.146 0.000 1.353 142 F CB -0.370 38.717 39.000 0.145 0.000 0.951 142 F HN -0.032 nan 8.300 nan 0.000 0.508 143 D N 0.324 120.856 120.400 0.221 0.000 3.608 143 D HA -0.312 4.332 4.640 0.006 0.000 0.152 143 D C 0.688 176.996 176.300 0.014 0.000 0.971 143 D CA 1.714 55.773 54.000 0.098 0.000 1.072 143 D CB -0.589 40.260 40.800 0.082 0.000 0.507 143 D HN 0.208 nan 8.370 nan 0.000 0.520 144 D N -0.251 120.049 120.400 -0.166 0.000 2.264 144 D HA -0.091 4.553 4.640 0.006 0.000 0.208 144 D C 1.778 177.886 176.300 -0.319 0.000 0.966 144 D CA 1.036 54.844 54.000 -0.321 0.000 0.864 144 D CB -0.222 40.234 40.800 -0.574 0.000 0.933 144 D HN 0.454 nan 8.370 nan 0.000 0.499 145 Y N 0.558 120.919 120.300 0.101 0.000 2.471 145 Y HA 0.081 4.635 4.550 0.006 0.000 0.286 145 Y C 2.368 178.385 175.900 0.196 0.000 1.188 145 Y CA -0.218 57.960 58.100 0.130 0.000 1.286 145 Y CB 0.285 38.826 38.460 0.134 0.000 1.072 145 Y HN -0.181 nan 8.280 nan 0.000 0.517 146 S N 0.053 115.943 115.700 0.316 0.000 2.419 146 S HA -0.168 4.306 4.470 0.006 0.000 0.233 146 S C 1.326 176.060 174.600 0.223 0.000 1.016 146 S CA 1.221 59.614 58.200 0.321 0.000 0.974 146 S CB -0.192 63.147 63.200 0.231 0.000 0.786 146 S HN 0.504 nan 8.310 nan 0.000 0.492 147 D N 1.287 121.779 120.400 0.153 0.000 2.263 147 D HA -0.065 4.578 4.640 0.006 0.000 0.208 147 D C 1.117 177.500 176.300 0.138 0.000 0.971 147 D CA 0.867 54.935 54.000 0.113 0.000 0.867 147 D CB -0.337 40.502 40.800 0.066 0.000 0.929 147 D HN 0.334 nan 8.370 nan 0.000 0.492 148 D N -0.641 119.871 120.400 0.187 0.000 2.347 148 D HA -0.000 4.643 4.640 0.006 0.000 0.213 148 D C 0.045 176.448 176.300 0.172 0.000 0.985 148 D CA 0.101 54.204 54.000 0.173 0.000 0.879 148 D CB 0.587 41.493 40.800 0.176 0.000 0.919 148 D HN -0.041 nan 8.370 nan 0.000 0.526 149 V N 0.690 120.719 119.914 0.190 0.000 2.555 149 V HA -0.029 4.095 4.120 0.006 0.000 0.286 149 V C 1.140 177.337 176.094 0.171 0.000 1.044 149 V CA -0.223 62.194 62.300 0.195 0.000 1.026 149 V CB 1.473 33.455 31.823 0.266 0.000 0.981 149 V HN 0.316 nan 8.190 nan 0.000 0.480 150 C N 3.125 122.519 119.300 0.156 0.000 2.535 150 C HA 0.633 5.097 4.460 0.006 0.000 0.310 150 C C 1.247 176.087 174.990 -0.250 0.000 1.344 150 C CA 0.544 59.629 59.018 0.112 0.000 1.831 150 C CB -0.429 27.518 27.740 0.346 0.000 2.284 150 C HN 1.125 nan 8.230 nan 0.000 0.523 151 G N -0.693 107.795 108.800 -0.519 0.000 2.323 151 G HA2 0.575 4.539 3.960 0.006 0.000 0.291 151 G HA3 0.575 4.539 3.960 0.006 0.000 0.291 151 G C -2.195 172.289 174.900 -0.693 0.000 1.278 151 G CA 0.316 44.767 45.100 -1.082 0.000 0.860 151 G HN 0.735 nan 8.290 nan 0.000 0.504 152 A N -1.572 120.937 122.820 -0.518 0.000 2.572 152 A HA 0.991 5.315 4.320 0.006 0.000 0.295 152 A C -1.114 176.646 177.584 0.294 0.000 1.072 152 A CA -0.065 51.975 52.037 0.005 0.000 0.691 152 A CB 1.829 20.899 19.000 0.117 0.000 1.291 152 A HN 2.299 nan 8.150 nan 0.000 0.404 153 V N 1.015 121.157 119.914 0.381 0.000 2.808 153 V HA 0.798 4.922 4.120 0.006 0.000 0.308 153 V C -1.464 174.717 176.094 0.144 0.000 1.099 153 V CA -0.544 61.926 62.300 0.284 0.000 0.920 153 V CB 1.594 33.512 31.823 0.158 0.000 1.014 153 V HN 1.704 nan 8.190 nan 0.000 0.425 154 V N 6.273 126.014 119.914 -0.289 0.000 2.347 154 V HA 0.601 4.724 4.120 0.006 0.000 0.280 154 V C -0.138 175.854 176.094 -0.170 0.000 1.021 154 V CA -0.301 61.802 62.300 -0.328 0.000 0.847 154 V CB 1.238 32.545 31.823 -0.860 0.000 0.990 154 V HN 1.069 nan 8.190 nan 0.000 0.444 155 N N 4.929 123.600 118.700 -0.048 0.000 2.422 155 N HA 0.491 5.234 4.740 0.006 0.000 0.266 155 N C -0.930 174.561 175.510 -0.032 0.000 1.007 155 N CA -0.533 52.493 53.050 -0.040 0.000 0.941 155 N CB 1.946 40.439 38.487 0.009 0.000 1.115 155 N HN 0.500 nan 8.380 nan 0.000 0.492 156 V N 3.630 123.513 119.914 -0.052 0.000 2.364 156 V HA 0.423 4.546 4.120 0.006 0.000 0.272 156 V C 0.076 176.168 176.094 -0.002 0.000 1.036 156 V CA -0.377 61.909 62.300 -0.023 0.000 0.880 156 V CB 0.091 31.892 31.823 -0.036 0.000 0.991 156 V HN 0.636 nan 8.190 nan 0.000 0.460 157 R N 3.142 123.650 120.500 0.014 0.000 2.621 157 R HA 0.582 4.926 4.340 0.006 0.000 0.284 157 R C 0.875 177.190 176.300 0.025 0.000 0.998 157 R CA -0.255 55.858 56.100 0.021 0.000 0.895 157 R CB 1.881 32.196 30.300 0.024 0.000 1.195 157 R HN 0.630 nan 8.270 nan 0.000 0.450 158 A N 3.200 126.035 122.820 0.024 0.000 1.903 158 A HA -0.298 4.026 4.320 0.006 0.000 0.219 158 A C 1.743 179.342 177.584 0.025 0.000 1.191 158 A CA 2.252 54.303 52.037 0.023 0.000 0.638 158 A CB -0.373 18.640 19.000 0.022 0.000 0.823 158 A HN 0.773 nan 8.150 nan 0.000 0.451 159 K N -1.494 118.922 120.400 0.026 0.000 2.097 159 K HA 0.226 4.550 4.320 0.006 0.000 0.206 159 K C 0.830 177.449 176.600 0.032 0.000 1.049 159 K CA 0.905 57.208 56.287 0.027 0.000 0.933 159 K CB -0.423 32.093 32.500 0.026 0.000 0.717 159 K HN 0.795 nan 8.250 nan 0.000 0.442 160 G N 1.024 109.846 108.800 0.036 0.000 2.238 160 G HA2 0.054 4.017 3.960 0.006 0.000 0.276 160 G HA3 0.054 4.017 3.960 0.006 0.000 0.276 160 G C -2.001 172.930 174.900 0.052 0.000 1.744 160 G CA -0.947 44.179 45.100 0.044 0.000 0.912 160 G HN 0.049 nan 8.290 nan 0.000 0.744 161 D N 0.777 121.213 120.400 0.059 0.000 2.357 161 D HA 0.460 5.104 4.640 0.006 0.000 0.242 161 D C 0.288 176.646 176.300 0.096 0.000 1.153 161 D CA 0.414 54.454 54.000 0.066 0.000 0.918 161 D CB 1.535 42.375 40.800 0.066 0.000 1.181 161 D HN 0.365 nan 8.370 nan 0.000 0.435 162 K N 0.550 121.011 120.400 0.102 0.000 2.426 162 K HA 0.616 4.940 4.320 0.006 0.000 0.251 162 K C -0.682 176.028 176.600 0.182 0.000 0.941 162 K CA -0.644 55.731 56.287 0.146 0.000 0.808 162 K CB 2.202 34.782 32.500 0.133 0.000 1.265 162 K HN 0.279 nan 8.250 nan 0.000 0.432 163 I N 1.500 122.230 120.570 0.267 0.000 2.608 163 I HA 0.660 4.833 4.170 0.006 0.000 0.295 163 I C -0.859 175.512 176.117 0.423 0.000 1.049 163 I CA -0.856 60.665 61.300 0.368 0.000 1.063 163 I CB 2.133 40.425 38.000 0.487 0.000 1.248 163 I HN 0.684 nan 8.210 nan 0.000 0.424 164 A N 6.278 129.386 122.820 0.479 0.000 2.539 164 A HA 0.837 5.160 4.320 0.006 0.000 0.296 164 A C -1.236 176.640 177.584 0.486 0.000 1.073 164 A CA -0.473 51.869 52.037 0.508 0.000 0.700 164 A CB 1.566 20.879 19.000 0.523 0.000 1.296 164 A HN 0.633 nan 8.150 nan 0.000 0.405 165 I N 1.382 122.193 120.570 0.402 0.000 2.378 165 I HA 0.342 4.516 4.170 0.006 0.000 0.291 165 I C -1.086 175.315 176.117 0.473 0.000 0.992 165 I CA -0.347 61.108 61.300 0.258 0.000 1.154 165 I CB 1.315 39.243 38.000 -0.120 0.000 1.315 165 I HN 0.643 nan 8.210 nan 0.000 0.448 166 W N 5.020 126.385 121.300 0.109 0.000 2.438 166 W HA 0.536 5.199 4.660 0.005 0.000 0.324 166 W C 0.521 177.129 176.519 0.148 0.000 1.119 166 W CA -0.758 56.697 57.345 0.182 0.000 1.221 166 W CB 1.464 31.129 29.460 0.342 0.000 1.253 166 W HN 0.380 nan 8.180 nan 0.000 0.555 167 T N -1.999 112.772 114.554 0.362 0.000 2.907 167 T HA 0.322 4.676 4.350 0.006 0.000 0.290 167 T C 0.456 175.306 174.700 0.250 0.000 1.066 167 T CA -0.399 61.867 62.100 0.277 0.000 1.012 167 T CB 1.959 70.969 68.868 0.238 0.000 1.184 167 T HN 0.324 nan 8.240 nan 0.000 0.522 168 T N -0.504 114.171 114.554 0.202 0.000 3.043 168 T HA 0.167 4.520 4.350 0.006 0.000 0.263 168 T C 0.102 174.885 174.700 0.139 0.000 1.094 168 T CA 0.811 63.023 62.100 0.187 0.000 1.127 168 T CB -0.349 68.614 68.868 0.159 0.000 0.905 168 T HN 0.720 nan 8.240 nan 0.000 0.490 169 E N 0.080 120.348 120.200 0.113 0.000 2.361 169 E HA 0.266 4.619 4.350 0.006 0.000 0.270 169 E C 0.848 177.489 176.600 0.069 0.000 0.911 169 E CA -0.475 55.972 56.400 0.077 0.000 0.818 169 E CB -0.082 29.654 29.700 0.060 0.000 1.332 169 E HN 0.252 nan 8.360 nan 0.000 0.402 170 C N 3.396 122.751 119.300 0.091 0.000 2.422 170 C HA 0.063 4.527 4.460 0.006 0.000 0.286 170 C C 1.447 176.494 174.990 0.094 0.000 1.412 170 C CA 0.219 59.324 59.018 0.145 0.000 1.786 170 C CB -0.200 27.634 27.740 0.157 0.000 1.835 170 C HN 0.646 nan 8.230 nan 0.000 0.533 171 E N 1.191 121.421 120.200 0.050 0.000 2.371 171 E HA 0.013 4.367 4.350 0.006 0.000 0.194 171 E C -0.175 176.438 176.600 0.022 0.000 1.012 171 E CA 0.258 56.685 56.400 0.045 0.000 0.860 171 E CB -0.432 29.280 29.700 0.021 0.000 0.811 171 E HN 0.685 nan 8.360 nan 0.000 0.502 172 N N 2.308 120.996 118.700 -0.021 0.000 2.605 172 N HA -0.004 4.740 4.740 0.006 0.000 0.282 172 N C 0.942 176.333 175.510 -0.198 0.000 1.206 172 N CA 0.142 53.145 53.050 -0.078 0.000 1.074 172 N CB 0.341 38.791 38.487 -0.062 0.000 1.434 172 N HN 0.148 nan 8.380 nan 0.000 0.506 173 R N 1.453 121.857 120.500 -0.160 0.000 2.081 173 R HA -0.137 4.207 4.340 0.006 0.000 0.235 173 R C 1.548 177.594 176.300 -0.422 0.000 1.131 173 R CA 1.373 57.290 56.100 -0.305 0.000 0.960 173 R CB 0.190 30.446 30.300 -0.074 0.000 0.856 173 R HN 0.525 nan 8.270 nan 0.000 0.436 174 E N -0.366 119.638 120.200 -0.326 0.000 2.047 174 E HA -0.168 4.186 4.350 0.006 0.000 0.191 174 E C 1.821 177.994 176.600 -0.711 0.000 0.987 174 E CA 1.015 57.175 56.400 -0.401 0.000 0.799 174 E CB -0.088 29.448 29.700 -0.273 0.000 0.752 174 E HN 0.454 nan 8.360 nan 0.000 0.449 175 A N 0.640 122.922 122.820 -0.898 0.000 1.859 175 A HA -0.194 4.130 4.320 0.006 0.000 0.217 175 A C 2.439 179.757 177.584 -0.443 0.000 1.198 175 A CA 1.803 53.276 52.037 -0.941 0.000 0.629 175 A CB -1.007 17.752 19.000 -0.401 0.000 0.830 175 A HN 0.233 nan 8.150 nan 0.000 0.446 176 V N -0.706 118.964 119.914 -0.407 0.000 2.332 176 V HA -0.232 3.892 4.120 0.006 0.000 0.248 176 V C 2.748 178.771 176.094 -0.118 0.000 1.055 176 V CA 2.547 64.635 62.300 -0.354 0.000 1.038 176 V CB -1.028 30.276 31.823 -0.865 0.000 0.651 176 V HN 0.639 nan 8.190 nan 0.000 0.450 177 T N -1.844 112.499 114.554 -0.351 0.000 2.896 177 T HA -0.159 4.195 4.350 0.006 0.000 0.263 177 T C 1.856 176.457 174.700 -0.165 0.000 1.050 177 T CA 1.621 63.583 62.100 -0.230 0.000 1.140 177 T CB -0.195 68.436 68.868 -0.395 0.000 0.877 177 T HN 0.692 nan 8.240 nan 0.000 0.457 178 H N 0.752 119.659 119.070 -0.271 0.000 2.326 178 H HA 0.100 4.660 4.556 0.006 0.000 0.301 178 H C 1.982 177.208 175.328 -0.169 0.000 1.081 178 H CA 1.451 57.397 56.048 -0.170 0.000 1.334 178 H CB -0.390 29.307 29.762 -0.108 0.000 1.385 178 H HN 0.310 nan 8.280 nan 0.000 0.504 179 I N -0.078 120.330 120.570 -0.270 0.000 2.208 179 I HA -0.226 3.948 4.170 0.006 0.000 0.245 179 I C 2.735 178.412 176.117 -0.734 0.000 1.097 179 I CA 1.367 62.268 61.300 -0.665 0.000 1.363 179 I CB -0.569 37.057 38.000 -0.624 0.000 1.051 179 I HN 0.454 nan 8.210 nan 0.000 0.413 180 G N 0.391 108.696 108.800 -0.824 0.000 2.421 180 G HA2 -0.240 3.724 3.960 0.006 0.000 0.216 180 G HA3 -0.240 3.724 3.960 0.006 0.000 0.216 180 G C 1.816 176.240 174.900 -0.794 0.000 1.171 180 G CA 0.356 44.525 45.100 -1.552 0.000 0.775 180 G HN 0.166 nan 8.290 nan 0.000 0.543 181 R N 0.207 120.400 120.500 -0.512 0.000 2.080 181 R HA -0.079 4.265 4.340 0.006 0.000 0.236 181 R C 2.678 178.839 176.300 -0.231 0.000 1.137 181 R CA 1.817 57.730 56.100 -0.312 0.000 0.943 181 R CB -0.817 29.346 30.300 -0.227 0.000 0.846 181 R HN 0.289 nan 8.270 nan 0.000 0.431 182 V N 0.481 120.266 119.914 -0.215 0.000 2.358 182 V HA -0.234 3.890 4.120 0.006 0.000 0.246 182 V C 2.176 178.343 176.094 0.122 0.000 1.047 182 V CA 1.653 63.931 62.300 -0.037 0.000 1.035 182 V CB -0.851 30.991 31.823 0.031 0.000 0.658 182 V HN 0.327 nan 8.190 nan 0.000 0.452 183 Y N 1.431 121.719 120.300 -0.021 0.000 2.114 183 Y HA -0.285 4.268 4.550 0.005 0.000 0.282 183 Y C 2.618 178.427 175.900 -0.151 0.000 1.165 183 Y CA 2.115 60.195 58.100 -0.033 0.000 1.148 183 Y CB -0.468 37.874 38.460 -0.197 0.000 0.972 183 Y HN 0.188 nan 8.280 nan 0.000 0.504 184 K N 0.199 120.446 120.400 -0.255 0.000 2.057 184 K HA -0.201 4.122 4.320 0.006 0.000 0.207 184 K C 1.989 178.451 176.600 -0.231 0.000 1.049 184 K CA 1.781 57.868 56.287 -0.334 0.000 0.931 184 K CB -0.169 32.162 32.500 -0.283 0.000 0.714 184 K HN 0.451 nan 8.250 nan 0.000 0.440 185 E N 0.073 120.184 120.200 -0.148 0.000 2.070 185 E HA -0.218 4.136 4.350 0.006 0.000 0.197 185 E C 2.193 178.744 176.600 -0.082 0.000 1.004 185 E CA 1.053 57.396 56.400 -0.095 0.000 0.805 185 E CB -0.025 29.635 29.700 -0.068 0.000 0.744 185 E HN 0.205 nan 8.360 nan 0.000 0.451 186 R N 0.424 120.884 120.500 -0.067 0.000 2.115 186 R HA -0.049 4.295 4.340 0.006 0.000 0.230 186 R C 2.388 178.639 176.300 -0.082 0.000 1.111 186 R CA 0.706 56.778 56.100 -0.045 0.000 0.976 186 R CB -0.385 29.925 30.300 0.017 0.000 0.870 186 R HN 0.272 nan 8.270 nan 0.000 0.445 187 L N -0.633 120.458 121.223 -0.221 0.000 2.395 187 L HA 0.064 4.408 4.340 0.006 0.000 0.218 187 L C 1.255 178.039 176.870 -0.144 0.000 1.130 187 L CA 0.789 55.423 54.840 -0.344 0.000 0.826 187 L CB -0.286 41.249 42.059 -0.874 0.000 0.941 187 L HN 0.371 nan 8.230 nan 0.000 0.451 188 G N 0.674 109.412 108.800 -0.104 0.000 2.147 188 G HA2 -0.274 3.690 3.960 0.006 0.000 0.244 188 G HA3 -0.274 3.690 3.960 0.006 0.000 0.244 188 G C 0.165 175.054 174.900 -0.019 0.000 1.005 188 G CA -0.259 44.828 45.100 -0.022 0.000 0.713 188 G HN 0.219 nan 8.290 nan 0.000 0.515 189 L N 1.894 123.058 121.223 -0.098 0.000 2.410 189 L HA 0.326 4.670 4.340 0.006 0.000 0.273 189 L C -0.865 175.984 176.870 -0.036 0.000 1.152 189 L CA -1.650 53.151 54.840 -0.064 0.000 0.855 189 L CB 0.336 42.306 42.059 -0.147 0.000 1.129 189 L HN 0.060 nan 8.230 nan 0.000 0.463 190 P HA 0.168 nan 4.420 nan 0.000 0.274 190 P C -2.304 174.992 177.300 -0.007 0.000 1.237 190 P CA -1.601 61.500 63.100 0.001 0.000 0.793 190 P CB 0.250 31.960 31.700 0.018 0.000 0.977 191 P HA -0.164 nan 4.420 nan 0.000 0.218 191 P C 1.604 178.906 177.300 0.004 0.000 1.146 191 P CA 1.523 64.620 63.100 -0.006 0.000 0.813 191 P CB -0.009 31.689 31.700 -0.003 0.000 0.778 192 K N -0.245 120.161 120.400 0.010 0.000 2.026 192 K HA -0.089 4.235 4.320 0.006 0.000 0.208 192 K C 0.880 177.493 176.600 0.022 0.000 1.048 192 K CA 0.900 57.197 56.287 0.017 0.000 0.929 192 K CB -0.618 31.894 32.500 0.020 0.000 0.713 192 K HN 0.087 nan 8.250 nan 0.000 0.439 193 I N 2.259 122.841 120.570 0.021 0.000 2.618 193 I HA -0.026 4.148 4.170 0.006 0.000 0.284 193 I C 0.275 176.404 176.117 0.020 0.000 1.146 193 I CA 0.036 61.351 61.300 0.025 0.000 1.425 193 I CB 0.575 38.590 38.000 0.025 0.000 1.383 193 I HN -0.246 nan 8.210 nan 0.000 0.562 194 V N 7.383 127.321 119.914 0.040 0.000 2.656 194 V HA 0.528 4.652 4.120 0.006 0.000 0.307 194 V C 0.049 176.197 176.094 0.090 0.000 1.051 194 V CA -0.684 61.651 62.300 0.058 0.000 0.893 194 V CB 2.494 34.356 31.823 0.066 0.000 0.999 194 V HN 0.620 nan 8.190 nan 0.000 0.426 195 I N 1.598 122.247 120.570 0.132 0.000 2.693 195 I HA 1.025 5.199 4.170 0.006 0.000 0.303 195 I C 0.219 176.568 176.117 0.386 0.000 1.025 195 I CA -0.586 60.845 61.300 0.218 0.000 1.086 195 I CB 2.256 40.373 38.000 0.195 0.000 1.268 195 I HN 0.634 nan 8.210 nan 0.000 0.440 196 G N 2.335 111.349 108.800 0.357 0.000 2.473 196 G HA2 0.546 4.510 3.960 0.006 0.000 0.321 196 G HA3 0.546 4.510 3.960 0.006 0.000 0.321 196 G C -2.244 172.737 174.900 0.136 0.000 1.200 196 G CA -0.665 44.598 45.100 0.272 0.000 0.963 196 G HN 0.721 nan 8.290 nan 0.000 0.483 197 Y N 0.325 120.400 120.300 -0.375 0.000 2.364 197 Y HA 0.623 5.177 4.550 0.007 0.000 0.340 197 Y C -0.403 175.249 175.900 -0.414 0.000 0.975 197 Y CA -0.767 56.913 58.100 -0.701 0.000 1.089 197 Y CB 1.898 39.466 38.460 -1.488 0.000 1.192 197 Y HN 0.464 nan 8.280 nan 0.000 0.454 198 Q N 3.226 122.610 119.800 -0.694 0.000 2.356 198 Q HA 0.371 4.715 4.340 0.006 0.000 0.270 198 Q C -0.806 174.763 176.000 -0.720 0.000 1.058 198 Q CA -1.001 54.502 55.803 -0.500 0.000 0.802 198 Q CB 2.088 30.625 28.738 -0.336 0.000 1.303 198 Q HN 0.718 nan 8.270 nan 0.000 0.444 199 S N 1.489 116.922 115.700 -0.444 0.000 2.564 199 S HA 0.069 4.542 4.470 0.006 0.000 0.278 199 S C 0.504 174.854 174.600 -0.417 0.000 1.333 199 S CA -0.248 57.702 58.200 -0.417 0.000 1.048 199 S CB 0.489 63.559 63.200 -0.217 0.000 0.900 199 S HN 0.662 nan 8.310 nan 0.000 0.505 200 H N 3.393 122.247 119.070 -0.360 0.000 2.456 200 H HA -0.013 4.547 4.556 0.006 0.000 0.296 200 H C 2.357 177.402 175.328 -0.473 0.000 1.079 200 H CA 1.564 57.370 56.048 -0.404 0.000 1.322 200 H CB -1.000 28.557 29.762 -0.342 0.000 1.388 200 H HN 0.813 nan 8.280 nan 0.000 0.538 201 A N 1.508 124.173 122.820 -0.258 0.000 1.851 201 A HA -0.209 4.114 4.320 0.006 0.000 0.216 201 A C 2.142 179.542 177.584 -0.307 0.000 1.195 201 A CA 1.995 53.857 52.037 -0.292 0.000 0.622 201 A CB -0.429 18.452 19.000 -0.199 0.000 0.831 201 A HN 0.284 nan 8.150 nan 0.000 0.444 202 D N -0.417 119.830 120.400 -0.254 0.000 2.106 202 D HA -0.128 4.516 4.640 0.006 0.000 0.191 202 D C 2.088 178.234 176.300 -0.257 0.000 0.997 202 D CA 2.077 55.939 54.000 -0.230 0.000 0.834 202 D CB -1.047 39.632 40.800 -0.201 0.000 0.956 202 D HN 0.442 nan 8.370 nan 0.000 0.448 203 T N 0.786 115.172 114.554 -0.279 0.000 2.720 203 T HA -0.134 4.220 4.350 0.006 0.000 0.268 203 T C 1.857 176.308 174.700 -0.415 0.000 1.037 203 T CA 1.618 63.560 62.100 -0.264 0.000 1.144 203 T CB -0.337 68.426 68.868 -0.175 0.000 0.864 203 T HN 0.239 nan 8.240 nan 0.000 0.444 204 A N 0.692 123.052 122.820 -0.768 0.000 2.239 204 A HA 0.215 4.539 4.320 0.006 0.000 0.209 204 A C 1.331 178.602 177.584 -0.521 0.000 1.171 204 A CA 0.500 51.889 52.037 -1.080 0.000 0.768 204 A CB -0.325 17.576 19.000 -1.832 0.000 0.790 204 A HN 0.397 nan 8.150 nan 0.000 0.478 212 K N 3.348 123.687 120.400 -0.103 0.000 2.154 212 K HA 0.572 4.896 4.320 0.006 0.000 0.264 212 K C -0.229 176.297 176.600 -0.124 0.000 1.008 212 K CA -0.915 55.311 56.287 -0.102 0.000 0.937 212 K CB 0.431 32.867 32.500 -0.106 0.000 1.002 212 K HN 0.390 nan 8.250 nan 0.000 0.469 213 N N 2.070 120.704 118.700 -0.110 0.000 2.419 213 N HA 0.104 4.848 4.740 0.006 0.000 0.264 213 N C 0.464 175.852 175.510 -0.203 0.000 1.031 213 N CA -0.464 52.514 53.050 -0.121 0.000 0.951 213 N CB 1.342 39.800 38.487 -0.048 0.000 1.101 213 N HN 0.467 nan 8.380 nan 0.000 0.488 214 R N 1.488 121.810 120.500 -0.297 0.000 2.092 214 R HA 0.101 4.445 4.340 0.006 0.000 0.231 214 R C -0.008 175.686 176.300 -1.011 0.000 1.119 214 R CA 1.154 56.863 56.100 -0.651 0.000 0.970 214 R CB -0.218 29.626 30.300 -0.759 0.000 0.864 214 R HN 0.463 nan 8.270 nan 0.000 0.440 215 F N -1.335 118.550 119.950 -0.107 0.000 2.613 215 F HA 0.441 4.971 4.527 0.006 0.000 0.310 215 F C -0.151 175.683 175.800 0.057 0.000 1.085 215 F CA -1.481 56.488 58.000 -0.052 0.000 0.945 215 F CB 1.817 40.757 39.000 -0.100 0.000 1.298 215 F HN -0.272 nan 8.300 nan 0.000 0.455 216 V N 0.339 120.489 119.914 0.393 0.000 3.040 216 V HA 0.976 5.100 4.120 0.006 0.000 0.312 216 V C -1.839 174.507 176.094 0.421 0.000 1.115 216 V CA -0.654 61.901 62.300 0.424 0.000 0.998 216 V CB 1.820 33.776 31.823 0.222 0.000 1.042 216 V HN 0.810 nan 8.190 nan 0.000 0.433 217 V N 0.000 120.109 119.914 0.325 0.000 2.409 217 V HA 0.000 4.124 4.120 0.006 0.000 0.244 217 V CA 0.000 62.347 62.300 0.078 0.000 1.235 217 V CB 0.000 31.729 31.823 -0.157 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556