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 1e25_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPLLKEQIES IVIGKKATVG VAVWGPDDLE PLXLINPFEK FPMQSVFKLH DATA SEQUENCE LAMLVLHQVD QGKLDLNQTV IVNRAKVNTW APIMKAGDEF SVPVQQLLQY DATA SEQUENCE SVSHSDNVAC DLLFELVGGP AALHDYIQSM GIKETAVVAN EAQMHADDQV DATA SEQUENCE QYQNWTSMKG AAEILKKFEQ KTQLSETSQA LLWKWMVETT TGPERLKGLL DATA SEQUENCE PAGTVVAHKT GTSQKTAATN DLGIILLPXD GRPLLVAVFV KDSAESSRTN DATA SEQUENCE EAIIAQVAQT AYQFELKKLS AL 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.549 174.600 -0.084 0.000 1.055 26 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 26 S CB 0.000 63.212 63.200 0.021 0.000 0.593 27 P HA -0.021 nan 4.420 nan 0.000 0.218 27 P C 1.645 178.918 177.300 -0.046 0.000 1.149 27 P CA 0.446 63.524 63.100 -0.037 0.000 0.817 27 P CB 0.054 31.750 31.700 -0.007 0.000 0.785 28 L N -0.301 120.916 121.223 -0.010 0.000 2.056 28 L HA -0.088 4.251 4.340 -0.001 0.000 0.207 28 L C 2.382 179.184 176.870 -0.113 0.000 1.078 28 L CA 1.516 56.365 54.840 0.014 0.000 0.749 28 L CB -1.672 40.490 42.059 0.171 0.000 0.901 28 L HN -0.161 nan 8.230 nan 0.000 0.433 29 L N 0.043 121.026 121.223 -0.400 0.000 2.046 29 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 29 L C 2.594 179.294 176.870 -0.283 0.000 1.077 29 L CA 2.214 56.701 54.840 -0.587 0.000 0.747 29 L CB -0.882 40.504 42.059 -1.121 0.000 0.896 29 L HN 0.442 nan 8.230 nan 0.000 0.432 30 K N -0.425 119.845 120.400 -0.217 0.000 2.063 30 K HA -0.287 4.033 4.320 -0.001 0.000 0.208 30 K C 2.140 178.689 176.600 -0.084 0.000 1.048 30 K CA 1.974 58.182 56.287 -0.131 0.000 0.928 30 K CB -0.222 32.216 32.500 -0.103 0.000 0.713 30 K HN 0.540 nan 8.250 nan 0.000 0.442 31 E N 0.256 120.415 120.200 -0.069 0.000 2.106 31 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 31 E C 2.025 178.608 176.600 -0.029 0.000 0.984 31 E CA 1.250 57.629 56.400 -0.035 0.000 0.806 31 E CB 0.093 29.782 29.700 -0.018 0.000 0.750 31 E HN 0.412 nan 8.360 nan 0.000 0.458 32 Q N 0.009 119.786 119.800 -0.039 0.000 2.119 32 Q HA -0.132 4.207 4.340 -0.001 0.000 0.201 32 Q C 2.301 178.288 176.000 -0.022 0.000 0.972 32 Q CA 1.386 57.178 55.803 -0.018 0.000 0.847 32 Q CB -0.013 28.718 28.738 -0.010 0.000 0.903 32 Q HN 0.436 nan 8.270 nan 0.000 0.433 33 I N 0.665 121.209 120.570 -0.045 0.000 2.286 33 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 33 I C 1.979 178.084 176.117 -0.020 0.000 1.104 33 I CA 1.053 62.332 61.300 -0.034 0.000 1.397 33 I CB -0.154 37.814 38.000 -0.053 0.000 1.072 33 I HN 0.200 nan 8.210 nan 0.000 0.417 34 E N 0.485 120.671 120.200 -0.022 0.000 2.153 34 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 34 E C 2.261 178.860 176.600 -0.001 0.000 0.988 34 E CA 1.334 57.729 56.400 -0.009 0.000 0.811 34 E CB -0.028 29.666 29.700 -0.010 0.000 0.746 34 E HN 0.387 nan 8.360 nan 0.000 0.466 35 S N 0.714 116.413 115.700 -0.001 0.000 2.399 35 S HA -0.113 4.356 4.470 -0.001 0.000 0.231 35 S C 1.952 176.557 174.600 0.007 0.000 1.022 35 S CA 0.728 58.931 58.200 0.005 0.000 0.983 35 S CB -0.091 63.113 63.200 0.007 0.000 0.803 35 S HN 0.229 nan 8.310 nan 0.000 0.480 36 I N 1.324 121.898 120.570 0.006 0.000 2.286 36 I HA -0.106 4.064 4.170 -0.001 0.000 0.245 36 I C 2.341 178.465 176.117 0.011 0.000 1.104 36 I CA 0.976 62.281 61.300 0.008 0.000 1.397 36 I CB -0.340 37.663 38.000 0.006 0.000 1.072 36 I HN 0.274 nan 8.210 nan 0.000 0.417 37 V N -1.179 118.742 119.914 0.013 0.000 3.052 37 V HA 0.136 4.256 4.120 -0.001 0.000 0.254 37 V C 1.199 177.307 176.094 0.023 0.000 1.100 37 V CA 0.170 62.483 62.300 0.022 0.000 1.112 37 V CB -0.498 31.341 31.823 0.028 0.000 0.738 37 V HN 0.088 nan 8.190 nan 0.000 0.469 38 I N 2.353 122.933 120.570 0.018 0.000 2.648 38 I HA 0.473 4.642 4.170 -0.001 0.000 0.284 38 I C 1.560 177.687 176.117 0.016 0.000 1.153 38 I CA 1.353 62.664 61.300 0.017 0.000 1.426 38 I CB 0.596 38.604 38.000 0.013 0.000 1.381 38 I HN 0.498 nan 8.210 nan 0.000 0.571 39 G N 4.523 113.333 108.800 0.017 0.000 2.195 39 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.246 39 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.246 39 G C 0.165 175.075 174.900 0.017 0.000 0.984 39 G CA -0.438 44.671 45.100 0.015 0.000 0.633 39 G HN 0.467 nan 8.290 nan 0.000 0.525 40 K N 0.919 121.332 120.400 0.021 0.000 2.183 40 K HA 0.379 4.698 4.320 -0.001 0.000 0.274 40 K C 0.336 176.953 176.600 0.028 0.000 1.009 40 K CA -0.617 55.684 56.287 0.023 0.000 0.888 40 K CB 1.310 33.825 32.500 0.026 0.000 1.078 40 K HN 0.266 nan 8.250 nan 0.000 0.459 41 K N 1.960 122.375 120.400 0.026 0.000 2.243 41 K HA 0.267 4.586 4.320 -0.001 0.000 0.232 41 K C -0.278 176.345 176.600 0.038 0.000 1.237 41 K CA -0.134 56.169 56.287 0.028 0.000 1.161 41 K CB -0.010 32.503 32.500 0.022 0.000 1.505 41 K HN 0.615 nan 8.250 nan 0.000 0.271 42 A N 0.512 123.362 122.820 0.050 0.000 2.586 42 A HA 0.476 4.795 4.320 -0.001 0.000 0.290 42 A C -0.958 176.682 177.584 0.093 0.000 1.086 42 A CA -0.770 51.311 52.037 0.073 0.000 0.665 42 A CB 1.527 20.572 19.000 0.076 0.000 1.279 42 A HN 0.177 nan 8.150 nan 0.000 0.423 43 T N 1.156 115.792 114.554 0.136 0.000 2.770 43 T HA 0.570 4.919 4.350 -0.001 0.000 0.283 43 T C -0.718 174.168 174.700 0.311 0.000 0.988 43 T CA -0.251 61.955 62.100 0.178 0.000 0.957 43 T CB 0.973 69.917 68.868 0.127 0.000 0.930 43 T HN 0.698 nan 8.240 nan 0.000 0.443 44 V N 2.779 122.844 119.914 0.252 0.000 2.459 44 V HA 0.796 4.915 4.120 -0.001 0.000 0.295 44 V C 0.655 176.819 176.094 0.118 0.000 1.029 44 V CA -0.782 61.628 62.300 0.184 0.000 0.874 44 V CB 1.835 33.706 31.823 0.080 0.000 0.985 44 V HN 0.990 nan 8.190 nan 0.000 0.438 45 G N 2.928 111.561 108.800 -0.278 0.000 2.415 45 G HA2 0.679 4.638 3.960 -0.001 0.000 0.327 45 G HA3 0.679 4.638 3.960 -0.001 0.000 0.327 45 G C -1.284 173.436 174.900 -0.299 0.000 1.182 45 G CA -0.495 44.287 45.100 -0.530 0.000 0.924 45 G HN 0.577 nan 8.290 nan 0.000 0.470 46 V N 0.384 120.198 119.914 -0.166 0.000 2.841 46 V HA 0.840 4.960 4.120 -0.001 0.000 0.310 46 V C -0.136 175.916 176.094 -0.069 0.000 1.090 46 V CA -0.807 61.446 62.300 -0.078 0.000 0.930 46 V CB 1.850 33.644 31.823 -0.048 0.000 1.014 46 V HN 1.240 nan 8.190 nan 0.000 0.425 47 A N 3.369 126.181 122.820 -0.014 0.000 2.359 47 A HA 0.905 5.225 4.320 -0.001 0.000 0.303 47 A C -1.357 176.258 177.584 0.051 0.000 1.066 47 A CA -0.540 51.495 52.037 -0.003 0.000 0.730 47 A CB 1.861 20.878 19.000 0.029 0.000 1.211 47 A HN 0.747 nan 8.150 nan 0.000 0.439 48 V N 2.605 122.539 119.914 0.033 0.000 2.577 48 V HA 0.561 4.680 4.120 -0.001 0.000 0.303 48 V C -1.376 174.813 176.094 0.159 0.000 1.042 48 V CA -0.426 61.930 62.300 0.093 0.000 0.872 48 V CB 1.793 33.635 31.823 0.033 0.000 0.998 48 V HN 0.876 nan 8.190 nan 0.000 0.423 49 W N 4.611 125.937 121.300 0.043 0.000 2.521 49 W HA 0.711 5.370 4.660 -0.001 0.000 0.310 49 W C 0.288 176.842 176.519 0.058 0.000 1.000 49 W CA -1.105 56.266 57.345 0.045 0.000 1.353 49 W CB 1.675 31.162 29.460 0.045 0.000 1.276 49 W HN 0.740 nan 8.180 nan 0.000 0.417 50 G N 5.427 114.469 108.800 0.404 0.000 2.562 50 G HA2 0.342 4.301 3.960 -0.001 0.000 0.275 50 G HA3 0.342 4.301 3.960 -0.001 0.000 0.275 50 G C -1.468 173.549 174.900 0.195 0.000 1.196 50 G CA -0.911 44.336 45.100 0.245 0.000 0.908 50 G HN 0.244 nan 8.290 nan 0.000 0.524 51 P HA -0.042 nan 4.420 nan 0.000 0.222 51 P C 0.327 177.662 177.300 0.059 0.000 1.147 51 P CA 1.049 64.170 63.100 0.034 0.000 0.790 51 P CB 0.442 32.146 31.700 0.007 0.000 0.780 52 D N -0.369 120.087 120.400 0.094 0.000 2.368 52 D HA 0.081 4.720 4.640 -0.001 0.000 0.218 52 D C -0.151 176.231 176.300 0.136 0.000 1.112 52 D CA 0.157 54.211 54.000 0.089 0.000 0.834 52 D CB 0.215 41.050 40.800 0.059 0.000 0.953 52 D HN 0.182 nan 8.370 nan 0.000 0.505 53 D N 0.661 121.193 120.400 0.220 0.000 2.225 53 D HA 0.169 4.808 4.640 -0.001 0.000 0.248 53 D C 1.692 178.197 176.300 0.342 0.000 1.096 53 D CA -0.412 53.737 54.000 0.249 0.000 0.863 53 D CB 2.454 43.419 40.800 0.275 0.000 1.156 53 D HN -0.054 nan 8.370 nan 0.000 0.450 54 L N 0.610 121.953 121.223 0.199 0.000 2.109 54 L HA -0.022 4.317 4.340 -0.001 0.000 0.207 54 L C 0.904 177.878 176.870 0.173 0.000 1.086 54 L CA 0.990 55.949 54.840 0.198 0.000 0.760 54 L CB 0.049 42.164 42.059 0.095 0.000 0.910 54 L HN 0.252 nan 8.230 nan 0.000 0.437 55 E N -0.285 119.866 120.200 -0.082 0.000 2.336 55 E HA 0.409 4.758 4.350 -0.001 0.000 0.267 55 E C -2.411 173.683 176.600 -0.843 0.000 0.906 55 E CA -2.085 54.051 56.400 -0.439 0.000 0.781 55 E CB 1.881 31.421 29.700 -0.267 0.000 1.261 55 E HN -0.134 nan 8.360 nan 0.000 0.436 56 P HA 0.247 nan 4.420 nan 0.000 0.282 56 P C -0.361 176.672 177.300 -0.445 0.000 1.259 56 P CA -0.667 61.846 63.100 -0.977 0.000 0.826 56 P CB 1.113 32.234 31.700 -0.964 0.000 1.064 60 I N 3.286 123.793 120.570 -0.106 0.000 2.378 60 I HA 0.339 4.508 4.170 -0.001 0.000 0.291 60 I C 0.246 176.336 176.117 -0.045 0.000 0.992 60 I CA -0.294 60.962 61.300 -0.074 0.000 1.154 60 I CB 1.515 39.483 38.000 -0.053 0.000 1.315 60 I HN 0.757 nan 8.210 nan 0.000 0.448 61 N N 6.141 124.822 118.700 -0.033 0.000 2.726 61 N HA -0.109 4.630 4.740 -0.001 0.000 0.253 61 N C -1.732 173.762 175.510 -0.028 0.000 1.059 61 N CA 0.172 53.240 53.050 0.031 0.000 0.701 61 N CB -0.439 38.173 38.487 0.210 0.000 0.899 61 N HN 0.490 nan 8.380 nan 0.000 0.548 62 P HA -0.081 nan 4.420 nan 0.000 0.226 62 P C 0.957 178.016 177.300 -0.401 0.000 1.153 62 P CA 1.046 63.889 63.100 -0.427 0.000 0.777 62 P CB -0.067 31.220 31.700 -0.690 0.000 0.794 63 F N -0.445 119.523 119.950 0.030 0.000 2.695 63 F HA 0.312 4.838 4.527 -0.001 0.000 0.303 63 F C 1.172 176.927 175.800 -0.074 0.000 1.091 63 F CA -0.763 57.227 58.000 -0.017 0.000 1.300 63 F CB -0.558 38.422 39.000 -0.034 0.000 1.071 63 F HN -0.098 nan 8.300 nan 0.000 0.578 64 E N 1.391 121.622 120.200 0.050 0.000 2.313 64 E HA 0.264 4.613 4.350 -0.001 0.000 0.272 64 E C -0.594 175.833 176.600 -0.288 0.000 1.038 64 E CA -0.354 55.937 56.400 -0.182 0.000 0.863 64 E CB 0.702 30.223 29.700 -0.297 0.000 1.060 64 E HN 0.033 nan 8.360 nan 0.000 0.402 65 K N 3.278 123.409 120.400 -0.448 0.000 2.234 65 K HA 0.290 4.609 4.320 -0.001 0.000 0.277 65 K C -1.017 175.371 176.600 -0.353 0.000 1.038 65 K CA -0.400 55.666 56.287 -0.368 0.000 0.888 65 K CB 0.688 32.777 32.500 -0.685 0.000 1.091 65 K HN 0.376 nan 8.250 nan 0.000 0.467 66 F N 4.606 124.631 119.950 0.125 0.000 2.427 66 F HA 0.274 4.800 4.527 -0.001 0.000 0.346 66 F C -1.793 174.150 175.800 0.240 0.000 1.120 66 F CA -2.590 55.503 58.000 0.155 0.000 1.033 66 F CB 1.268 40.294 39.000 0.043 0.000 1.126 66 F HN 0.351 nan 8.300 nan 0.000 0.462 67 P HA 0.094 nan 4.420 nan 0.000 0.271 67 P C 0.137 177.582 177.300 0.241 0.000 1.220 67 P CA 0.052 63.247 63.100 0.157 0.000 0.768 67 P CB 0.970 32.575 31.700 -0.158 0.000 0.848 68 M N 0.195 119.887 119.600 0.153 0.000 2.388 68 M HA -0.088 4.391 4.480 -0.001 0.000 0.265 68 M C 0.938 177.261 176.300 0.039 0.000 1.088 68 M CA 0.774 56.192 55.300 0.196 0.000 1.134 68 M CB -0.280 32.388 32.600 0.113 0.000 1.384 68 M HN 0.384 nan 8.290 nan 0.000 0.447 69 Q N -0.444 119.295 119.800 -0.101 0.000 1.520 69 Q HA -0.261 4.078 4.340 -0.001 0.000 0.380 69 Q C 1.084 177.071 176.000 -0.021 0.000 0.930 69 Q CA 1.755 57.498 55.803 -0.099 0.000 0.725 69 Q CB -1.524 27.188 28.738 -0.043 0.000 4.230 69 Q HN 0.346 nan 8.270 nan 0.000 0.635 70 S N 0.225 115.991 115.700 0.110 0.000 2.595 70 S HA -0.009 4.460 4.470 -0.001 0.000 0.235 70 S C 1.798 176.574 174.600 0.294 0.000 0.974 70 S CA 0.790 59.151 58.200 0.269 0.000 0.942 70 S CB -0.116 63.183 63.200 0.165 0.000 0.766 70 S HN 0.368 nan 8.310 nan 0.000 0.536 71 V N 2.204 122.250 119.914 0.220 0.000 2.469 71 V HA -0.185 3.934 4.120 -0.001 0.000 0.251 71 V C 1.995 178.346 176.094 0.428 0.000 1.064 71 V CA 1.616 64.061 62.300 0.242 0.000 1.066 71 V CB -0.893 31.069 31.823 0.232 0.000 0.667 71 V HN 0.785 nan 8.190 nan 0.000 0.461 72 F N 1.187 121.222 119.950 0.142 0.000 2.641 72 F HA 0.039 4.565 4.527 -0.001 0.000 0.298 72 F C 1.704 177.597 175.800 0.154 0.000 1.146 72 F CA 0.326 58.399 58.000 0.123 0.000 1.464 72 F CB -1.249 37.743 39.000 -0.012 0.000 1.101 72 F HN 0.095 nan 8.300 nan 0.000 0.585 73 K N 0.342 120.801 120.400 0.099 0.000 2.362 73 K HA -0.070 4.249 4.320 -0.001 0.000 0.200 73 K C 1.929 178.487 176.600 -0.070 0.000 1.046 73 K CA 0.972 57.159 56.287 -0.167 0.000 0.952 73 K CB -0.273 32.179 32.500 -0.080 0.000 0.753 73 K HN 0.354 nan 8.250 nan 0.000 0.466 74 L N 0.454 121.716 121.223 0.064 0.000 2.023 74 L HA -0.131 4.208 4.340 -0.001 0.000 0.205 74 L C 1.701 178.557 176.870 -0.022 0.000 1.073 74 L CA 1.977 56.798 54.840 -0.032 0.000 0.745 74 L CB -0.536 41.473 42.059 -0.084 0.000 0.900 74 L HN 0.146 nan 8.230 nan 0.000 0.435 75 H N -0.853 118.223 119.070 0.009 0.000 2.352 75 H HA -0.156 4.399 4.556 -0.001 0.000 0.299 75 H C 1.923 177.249 175.328 -0.003 0.000 1.097 75 H CA 1.846 57.937 56.048 0.072 0.000 1.311 75 H CB -0.645 29.199 29.762 0.136 0.000 1.377 75 H HN 0.338 nan 8.280 nan 0.000 0.504 76 L N 0.693 121.904 121.223 -0.019 0.000 2.046 76 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 76 L C 2.342 179.092 176.870 -0.201 0.000 1.077 76 L CA 1.833 56.523 54.840 -0.250 0.000 0.747 76 L CB -1.036 40.657 42.059 -0.611 0.000 0.896 76 L HN 0.258 nan 8.230 nan 0.000 0.432 77 A N -0.708 122.029 122.820 -0.138 0.000 1.933 77 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 77 A C 2.274 179.849 177.584 -0.015 0.000 1.175 77 A CA 2.141 54.139 52.037 -0.065 0.000 0.628 77 A CB -0.559 18.438 19.000 -0.006 0.000 0.814 77 A HN 0.556 nan 8.150 nan 0.000 0.444 78 M N -1.282 118.316 119.600 -0.004 0.000 2.117 78 M HA -0.112 4.367 4.480 -0.001 0.000 0.262 78 M C 2.198 178.424 176.300 -0.124 0.000 1.065 78 M CA 1.455 56.789 55.300 0.056 0.000 1.114 78 M CB -0.423 32.293 32.600 0.193 0.000 1.361 78 M HN 0.480 nan 8.290 nan 0.000 0.408 79 L N 0.269 121.257 121.223 -0.392 0.000 2.017 79 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 79 L C 2.162 178.856 176.870 -0.293 0.000 1.073 79 L CA 1.670 56.055 54.840 -0.759 0.000 0.745 79 L CB -0.672 41.021 42.059 -0.610 0.000 0.894 79 L HN 0.026 nan 8.230 nan 0.000 0.432 80 V N -0.305 119.502 119.914 -0.178 0.000 2.343 80 V HA -0.284 3.836 4.120 -0.001 0.000 0.247 80 V C 2.599 178.672 176.094 -0.035 0.000 1.051 80 V CA 1.966 64.206 62.300 -0.100 0.000 1.036 80 V CB -0.554 31.212 31.823 -0.095 0.000 0.654 80 V HN 0.448 nan 8.190 nan 0.000 0.451 81 L N -0.588 120.644 121.223 0.015 0.000 2.141 81 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 81 L C 2.564 179.471 176.870 0.061 0.000 1.094 81 L CA 1.587 56.467 54.840 0.066 0.000 0.763 81 L CB -0.721 41.410 42.059 0.120 0.000 0.908 81 L HN 0.458 nan 8.230 nan 0.000 0.437 82 H N 0.110 119.153 119.070 -0.045 0.000 2.387 82 H HA -0.151 4.404 4.556 -0.001 0.000 0.299 82 H C 2.262 177.574 175.328 -0.027 0.000 1.090 82 H CA 1.577 57.611 56.048 -0.023 0.000 1.332 82 H CB 0.178 29.902 29.762 -0.063 0.000 1.386 82 H HN 0.278 nan 8.280 nan 0.000 0.516 83 Q N -0.320 119.378 119.800 -0.170 0.000 2.119 83 Q HA -0.083 4.257 4.340 -0.001 0.000 0.201 83 Q C 2.552 178.476 176.000 -0.127 0.000 0.972 83 Q CA 1.401 57.096 55.803 -0.179 0.000 0.847 83 Q CB -0.038 28.643 28.738 -0.095 0.000 0.903 83 Q HN 0.399 nan 8.270 nan 0.000 0.433 84 V N 1.888 121.759 119.914 -0.071 0.000 2.343 84 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 84 V C 1.644 177.710 176.094 -0.047 0.000 1.051 84 V CA 1.948 64.227 62.300 -0.035 0.000 1.036 84 V CB -0.508 31.319 31.823 0.006 0.000 0.654 84 V HN 0.252 nan 8.190 nan 0.000 0.451 85 D N -0.235 120.130 120.400 -0.058 0.000 2.149 85 D HA -0.185 4.454 4.640 -0.001 0.000 0.198 85 D C 2.203 178.452 176.300 -0.085 0.000 0.990 85 D CA 1.190 55.160 54.000 -0.050 0.000 0.839 85 D CB -0.203 40.585 40.800 -0.020 0.000 0.948 85 D HN 0.520 nan 8.370 nan 0.000 0.460 86 Q N -0.774 118.931 119.800 -0.159 0.000 2.444 86 Q HA 0.193 4.532 4.340 -0.001 0.000 0.206 86 Q C 1.127 177.080 176.000 -0.080 0.000 0.948 86 Q CA 0.452 56.172 55.803 -0.138 0.000 0.946 86 Q CB 0.572 29.181 28.738 -0.215 0.000 1.027 86 Q HN 0.312 nan 8.270 nan 0.000 0.513 87 G N 1.432 110.194 108.800 -0.063 0.000 2.162 87 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.260 87 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.260 87 G C 0.788 175.666 174.900 -0.037 0.000 0.976 87 G CA 0.743 45.820 45.100 -0.039 0.000 0.655 87 G HN 0.340 nan 8.290 nan 0.000 0.533 88 K N -0.877 119.492 120.400 -0.051 0.000 2.366 88 K HA 0.401 4.720 4.320 -0.001 0.000 0.198 88 K C 1.008 177.589 176.600 -0.031 0.000 1.044 88 K CA 0.548 56.812 56.287 -0.039 0.000 0.973 88 K CB 0.277 32.749 32.500 -0.046 0.000 0.767 88 K HN 0.436 nan 8.250 nan 0.000 0.475 89 L N -0.218 120.985 121.223 -0.032 0.000 2.376 89 L HA 0.341 4.680 4.340 -0.001 0.000 0.258 89 L C -1.419 175.443 176.870 -0.013 0.000 1.013 89 L CA -1.111 53.716 54.840 -0.022 0.000 0.822 89 L CB 2.345 44.389 42.059 -0.026 0.000 1.388 89 L HN -0.131 nan 8.230 nan 0.000 0.413 90 D N -0.297 120.100 120.400 -0.004 0.000 2.457 90 D HA 0.382 5.021 4.640 -0.001 0.000 0.240 90 D C 0.595 176.905 176.300 0.017 0.000 1.041 90 D CA -0.531 53.472 54.000 0.005 0.000 0.861 90 D CB 1.940 42.742 40.800 0.005 0.000 1.394 90 D HN 0.377 nan 8.370 nan 0.000 0.473 91 L N 2.189 123.432 121.223 0.032 0.000 2.265 91 L HA -0.028 4.311 4.340 -0.001 0.000 0.215 91 L C 1.192 178.089 176.870 0.044 0.000 1.117 91 L CA 0.688 55.560 54.840 0.055 0.000 0.782 91 L CB -0.219 41.889 42.059 0.082 0.000 0.914 91 L HN 0.482 nan 8.230 nan 0.000 0.441 92 N N -0.597 118.122 118.700 0.031 0.000 2.280 92 N HA -0.022 4.717 4.740 -0.001 0.000 0.192 92 N C 0.503 176.021 175.510 0.013 0.000 1.109 92 N CA 0.019 53.084 53.050 0.025 0.000 0.855 92 N CB 0.327 38.828 38.487 0.023 0.000 0.974 92 N HN 0.408 nan 8.380 nan 0.000 0.482 93 Q N 1.946 121.751 119.800 0.008 0.000 2.315 93 Q HA 0.014 4.353 4.340 -0.001 0.000 0.289 93 Q C -0.102 175.896 176.000 -0.004 0.000 1.044 93 Q CA 0.431 56.234 55.803 -0.001 0.000 0.920 93 Q CB 0.540 29.275 28.738 -0.005 0.000 1.214 93 Q HN 0.201 nan 8.270 nan 0.000 0.392 94 T N -0.172 114.377 114.554 -0.008 0.000 2.912 94 T HA 0.657 5.006 4.350 -0.001 0.000 0.288 94 T C -0.629 174.056 174.700 -0.025 0.000 1.030 94 T CA -0.878 61.215 62.100 -0.012 0.000 1.020 94 T CB 1.577 70.443 68.868 -0.003 0.000 1.056 94 T HN 0.319 nan 8.240 nan 0.000 0.480 95 V N 3.225 123.118 119.914 -0.036 0.000 2.513 95 V HA 0.424 4.543 4.120 -0.001 0.000 0.299 95 V C -0.001 176.040 176.094 -0.088 0.000 1.035 95 V CA -1.159 61.106 62.300 -0.058 0.000 0.889 95 V CB 1.600 33.384 31.823 -0.065 0.000 0.988 95 V HN 0.823 nan 8.190 nan 0.000 0.440 96 I N 4.896 125.405 120.570 -0.102 0.000 2.416 96 I HA 0.235 4.404 4.170 -0.001 0.000 0.288 96 I C -0.028 175.946 176.117 -0.239 0.000 1.051 96 I CA 0.112 61.322 61.300 -0.150 0.000 1.375 96 I CB 1.318 39.250 38.000 -0.113 0.000 1.407 96 I HN 0.244 nan 8.210 nan 0.000 0.516 97 V N 6.969 126.622 119.914 -0.434 0.000 2.384 97 V HA 0.288 4.407 4.120 -0.001 0.000 0.287 97 V C 0.326 176.074 176.094 -0.576 0.000 1.020 97 V CA -0.803 61.154 62.300 -0.572 0.000 0.850 97 V CB 1.647 32.898 31.823 -0.953 0.000 0.987 97 V HN 0.660 nan 8.190 nan 0.000 0.436 98 N N 4.113 122.615 118.700 -0.331 0.000 2.457 98 N HA 0.232 4.971 4.740 -0.001 0.000 0.250 98 N C 1.082 176.482 175.510 -0.184 0.000 0.982 98 N CA -0.358 52.555 53.050 -0.228 0.000 0.941 98 N CB 1.253 39.655 38.487 -0.141 0.000 1.120 98 N HN 0.622 nan 8.380 nan 0.000 0.505 99 R N 3.036 123.446 120.500 -0.150 0.000 2.170 99 R HA -0.157 4.183 4.340 -0.001 0.000 0.242 99 R C 1.285 177.556 176.300 -0.049 0.000 1.145 99 R CA 1.925 57.987 56.100 -0.062 0.000 0.984 99 R CB 0.069 30.381 30.300 0.020 0.000 0.869 99 R HN 0.631 nan 8.270 nan 0.000 0.455 100 A N -0.055 122.734 122.820 -0.051 0.000 2.072 100 A HA 0.015 4.334 4.320 -0.001 0.000 0.216 100 A C 1.444 179.001 177.584 -0.045 0.000 1.156 100 A CA 0.637 52.651 52.037 -0.039 0.000 0.701 100 A CB 0.172 19.153 19.000 -0.032 0.000 0.816 100 A HN 0.094 nan 8.150 nan 0.000 0.458 101 K N -0.051 120.313 120.400 -0.061 0.000 2.361 101 K HA 0.112 4.432 4.320 -0.001 0.000 0.194 101 K C 1.651 178.214 176.600 -0.061 0.000 1.032 101 K CA 1.110 57.363 56.287 -0.058 0.000 1.048 101 K CB -0.266 32.196 32.500 -0.064 0.000 0.842 101 K HN 0.503 nan 8.250 nan 0.000 0.526 102 V N -0.568 119.303 119.914 -0.071 0.000 2.388 102 V HA 0.057 4.176 4.120 -0.001 0.000 0.217 102 V C 0.995 177.050 176.094 -0.065 0.000 1.085 102 V CA 0.173 62.432 62.300 -0.069 0.000 1.092 102 V CB -1.340 30.435 31.823 -0.079 0.000 0.695 102 V HN 0.136 nan 8.190 nan 0.000 0.482 103 N N 1.638 120.337 118.700 -0.002 0.000 3.107 103 N HA -0.126 4.613 4.740 -0.001 0.000 0.302 103 N C -0.348 175.229 175.510 0.110 0.000 1.099 103 N CA 1.256 54.342 53.050 0.059 0.000 0.861 103 N CB -1.178 37.362 38.487 0.090 0.000 0.926 103 N HN 0.963 nan 8.380 nan 0.000 0.630 104 T N 1.012 115.620 114.554 0.090 0.000 2.762 104 T HA 0.235 4.585 4.350 -0.001 0.000 0.301 104 T C -1.710 173.106 174.700 0.194 0.000 1.299 104 T CA -0.773 61.425 62.100 0.164 0.000 1.005 104 T CB 0.226 69.124 68.868 0.048 0.000 1.377 104 T HN 0.366 nan 8.240 nan 0.000 0.504 105 W N 3.105 124.448 121.300 0.072 0.000 2.529 105 W HA 0.537 5.196 4.660 -0.001 0.000 0.319 105 W C -0.741 175.815 176.519 0.060 0.000 1.362 105 W CA -0.416 56.966 57.345 0.061 0.000 1.348 105 W CB -0.097 29.403 29.460 0.066 0.000 1.403 105 W HN 0.738 nan 8.180 nan 0.000 0.519 106 A N 8.413 130.927 122.820 -0.510 0.000 3.158 106 A HA 0.311 4.631 4.320 -0.001 0.000 0.302 106 A C -2.007 175.301 177.584 -0.459 0.000 1.162 106 A CA -0.923 50.886 52.037 -0.380 0.000 0.824 106 A CB 0.732 19.638 19.000 -0.158 0.000 1.322 106 A HN 0.378 nan 8.150 nan 0.000 0.510 107 P HA -0.180 nan 4.420 nan 0.000 0.218 107 P C 1.473 178.653 177.300 -0.200 0.000 1.146 107 P CA 0.820 63.672 63.100 -0.414 0.000 0.813 107 P CB 0.204 31.699 31.700 -0.341 0.000 0.778 108 I N -1.523 118.912 120.570 -0.224 0.000 2.361 108 I HA -0.208 3.962 4.170 -0.001 0.000 0.251 108 I C 1.681 177.625 176.117 -0.289 0.000 1.133 108 I CA 1.674 62.681 61.300 -0.488 0.000 1.413 108 I CB -0.487 37.227 38.000 -0.477 0.000 1.073 108 I HN -0.142 nan 8.210 nan 0.000 0.424 109 M N -0.345 119.157 119.600 -0.164 0.000 2.557 109 M HA -0.095 4.384 4.480 -0.001 0.000 0.259 109 M C 1.774 177.978 176.300 -0.159 0.000 1.086 109 M CA 1.300 56.559 55.300 -0.070 0.000 1.096 109 M CB -1.051 31.530 32.600 -0.033 0.000 1.424 109 M HN 0.242 nan 8.290 nan 0.000 0.488 110 K N -0.388 119.891 120.400 -0.202 0.000 2.354 110 K HA 0.272 4.591 4.320 -0.001 0.000 0.194 110 K C 1.419 177.894 176.600 -0.209 0.000 1.038 110 K CA 0.322 56.499 56.287 -0.183 0.000 1.052 110 K CB 0.338 32.741 32.500 -0.162 0.000 0.861 110 K HN 0.160 nan 8.250 nan 0.000 0.535 111 A N 1.720 124.378 122.820 -0.271 0.000 2.276 111 A HA 0.315 4.634 4.320 -0.001 0.000 0.212 111 A C 0.741 178.108 177.584 -0.361 0.000 1.230 111 A CA 0.517 52.394 52.037 -0.265 0.000 0.844 111 A CB -0.623 18.208 19.000 -0.282 0.000 0.860 111 A HN 0.320 nan 8.150 nan 0.000 0.486 112 G N -0.531 108.281 108.800 0.021 0.000 2.785 112 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.685 112 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.685 112 G C -0.071 174.932 174.900 0.171 0.000 1.480 112 G CA -0.068 45.090 45.100 0.097 0.000 0.915 112 G HN 0.244 nan 8.290 nan 0.000 0.576 113 D N 0.474 120.935 120.400 0.101 0.000 2.323 113 D HA 0.069 4.708 4.640 -0.001 0.000 0.209 113 D C 0.971 177.283 176.300 0.020 0.000 0.973 113 D CA 1.402 55.439 54.000 0.062 0.000 0.874 113 D CB 0.676 41.488 40.800 0.019 0.000 0.930 113 D HN 0.589 nan 8.370 nan 0.000 0.521 114 E N -0.408 119.822 120.200 0.051 0.000 2.290 114 E HA 0.396 4.745 4.350 -0.001 0.000 0.274 114 E C -1.398 175.240 176.600 0.063 0.000 0.889 114 E CA -0.625 55.735 56.400 -0.067 0.000 0.760 114 E CB 1.708 31.367 29.700 -0.067 0.000 1.206 114 E HN -0.107 nan 8.360 nan 0.000 0.419 115 F N -0.492 119.427 119.950 -0.053 0.000 2.745 115 F HA 0.722 5.248 4.527 -0.001 0.000 0.316 115 F C -1.076 174.688 175.800 -0.060 0.000 1.155 115 F CA -0.929 57.037 58.000 -0.056 0.000 0.937 115 F CB 1.234 40.194 39.000 -0.068 0.000 1.361 115 F HN 0.137 nan 8.300 nan 0.000 0.472 116 S N 0.499 116.311 115.700 0.186 0.000 2.566 116 S HA 0.877 5.346 4.470 -0.001 0.000 0.298 116 S C -1.291 173.393 174.600 0.139 0.000 1.083 116 S CA -0.773 57.467 58.200 0.065 0.000 0.978 116 S CB 2.113 65.326 63.200 0.022 0.000 1.073 116 S HN 0.626 nan 8.310 nan 0.000 0.491 117 V N 3.291 123.242 119.914 0.062 0.000 2.686 117 V HA 0.517 4.636 4.120 -0.001 0.000 0.306 117 V C -2.442 173.653 176.094 0.002 0.000 1.065 117 V CA -2.003 60.322 62.300 0.042 0.000 0.894 117 V CB 2.094 33.941 31.823 0.041 0.000 1.004 117 V HN 0.683 nan 8.190 nan 0.000 0.424 118 P HA 0.232 nan 4.420 nan 0.000 0.276 118 P C 0.965 178.259 177.300 -0.009 0.000 1.244 118 P CA -0.024 63.077 63.100 0.003 0.000 0.801 118 P CB 1.695 33.407 31.700 0.019 0.000 1.006 119 V N 1.642 121.551 119.914 -0.008 0.000 2.332 119 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 119 V C 2.906 178.987 176.094 -0.022 0.000 1.055 119 V CA 2.343 64.631 62.300 -0.021 0.000 1.038 119 V CB -1.210 30.607 31.823 -0.009 0.000 0.651 119 V HN 0.693 nan 8.190 nan 0.000 0.450 120 Q N -0.487 119.333 119.800 0.032 0.000 2.096 120 Q HA -0.314 4.026 4.340 -0.001 0.000 0.204 120 Q C 2.335 178.309 176.000 -0.043 0.000 0.982 120 Q CA 2.289 58.139 55.803 0.079 0.000 0.850 120 Q CB -0.149 28.703 28.738 0.189 0.000 0.901 120 Q HN 0.741 nan 8.270 nan 0.000 0.422 121 Q N -0.221 119.573 119.800 -0.010 0.000 2.172 121 Q HA -0.106 4.234 4.340 -0.001 0.000 0.200 121 Q C 2.058 178.037 176.000 -0.034 0.000 0.964 121 Q CA 0.844 56.650 55.803 0.005 0.000 0.855 121 Q CB 0.056 28.809 28.738 0.026 0.000 0.918 121 Q HN 0.473 nan 8.270 nan 0.000 0.444 122 L N 0.128 121.297 121.223 -0.090 0.000 2.093 122 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 122 L C 2.295 179.054 176.870 -0.184 0.000 1.085 122 L CA 0.812 55.590 54.840 -0.102 0.000 0.755 122 L CB -0.355 41.644 42.059 -0.100 0.000 0.904 122 L HN 0.303 nan 8.230 nan 0.000 0.435 123 L N -0.524 120.508 121.223 -0.319 0.000 2.017 123 L HA -0.257 4.082 4.340 -0.001 0.000 0.208 123 L C 2.779 179.104 176.870 -0.910 0.000 1.073 123 L CA 1.448 55.959 54.840 -0.549 0.000 0.745 123 L CB -0.530 41.160 42.059 -0.616 0.000 0.894 123 L HN 0.379 nan 8.230 nan 0.000 0.432 124 Q N -0.628 118.465 119.800 -1.178 0.000 2.096 124 Q HA -0.262 4.077 4.340 -0.001 0.000 0.204 124 Q C 2.248 177.901 176.000 -0.579 0.000 0.982 124 Q CA 1.989 57.027 55.803 -1.275 0.000 0.850 124 Q CB -0.225 28.041 28.738 -0.788 0.000 0.901 124 Q HN 0.443 nan 8.270 nan 0.000 0.422 125 Y N 0.038 120.148 120.300 -0.316 0.000 2.242 125 Y HA -0.125 4.424 4.550 -0.001 0.000 0.291 125 Y C 2.855 178.697 175.900 -0.097 0.000 1.137 125 Y CA 1.401 59.463 58.100 -0.064 0.000 1.181 125 Y CB -0.304 38.138 38.460 -0.029 0.000 0.989 125 Y HN 0.185 nan 8.280 nan 0.000 0.527 126 S N -0.900 114.767 115.700 -0.056 0.000 2.383 126 S HA -0.121 4.348 4.470 -0.001 0.000 0.227 126 S C 1.982 176.516 174.600 -0.110 0.000 1.026 126 S CA 1.443 59.596 58.200 -0.078 0.000 0.981 126 S CB -0.519 62.589 63.200 -0.154 0.000 0.818 126 S HN 0.164 nan 8.310 nan 0.000 0.472 127 V N 0.633 120.423 119.914 -0.206 0.000 2.341 127 V HA 0.019 4.139 4.120 -0.001 0.000 0.240 127 V C 2.592 178.561 176.094 -0.209 0.000 1.035 127 V CA 1.801 63.996 62.300 -0.174 0.000 1.033 127 V CB -0.958 30.795 31.823 -0.117 0.000 0.678 127 V HN 0.423 nan 8.190 nan 0.000 0.464 128 S N -0.678 114.820 115.700 -0.337 0.000 2.383 128 S HA -0.119 4.350 4.470 -0.001 0.000 0.227 128 S C 1.658 175.959 174.600 -0.498 0.000 1.026 128 S CA 1.117 59.038 58.200 -0.465 0.000 0.981 128 S CB -0.277 62.514 63.200 -0.682 0.000 0.818 128 S HN 0.648 nan 8.310 nan 0.000 0.472 129 H N 0.016 119.013 119.070 -0.122 0.000 2.652 129 H HA 0.394 4.949 4.556 -0.001 0.000 0.274 129 H C 0.800 176.264 175.328 0.226 0.000 1.021 129 H CA 0.047 56.112 56.048 0.028 0.000 1.187 129 H CB 0.135 29.845 29.762 -0.087 0.000 1.505 129 H HN 0.237 nan 8.280 nan 0.000 0.530 130 S N 1.443 117.247 115.700 0.173 0.000 3.581 130 S HA -0.190 4.279 4.470 -0.001 0.000 0.354 130 S C 0.097 174.908 174.600 0.351 0.000 1.059 130 S CA 0.463 58.787 58.200 0.207 0.000 1.060 130 S CB -1.216 62.083 63.200 0.164 0.000 0.908 130 S HN 0.579 nan 8.310 nan 0.000 0.475 131 D N 0.786 121.346 120.400 0.267 0.000 2.434 131 D HA 0.094 4.733 4.640 -0.001 0.000 0.252 131 D C 1.253 177.643 176.300 0.149 0.000 1.185 131 D CA -0.075 54.037 54.000 0.187 0.000 0.886 131 D CB 0.392 41.289 40.800 0.160 0.000 1.148 131 D HN 0.372 nan 8.370 nan 0.000 0.483 132 N N 2.894 121.691 118.700 0.161 0.000 2.300 132 N HA -0.096 4.643 4.740 -0.001 0.000 0.179 132 N C 1.778 177.336 175.510 0.081 0.000 1.016 132 N CA 0.454 53.594 53.050 0.150 0.000 0.876 132 N CB 0.115 38.711 38.487 0.183 0.000 0.979 132 N HN 0.270 nan 8.380 nan 0.000 0.432 133 V N 1.459 121.390 119.914 0.028 0.000 2.379 133 V HA -0.092 4.028 4.120 -0.001 0.000 0.245 133 V C 2.409 178.497 176.094 -0.010 0.000 1.044 133 V CA 1.598 63.896 62.300 -0.003 0.000 1.036 133 V CB -0.876 30.925 31.823 -0.036 0.000 0.664 133 V HN 0.237 nan 8.190 nan 0.000 0.453 134 A N -0.793 122.017 122.820 -0.016 0.000 1.908 134 A HA -0.311 4.008 4.320 -0.001 0.000 0.218 134 A C 2.440 179.990 177.584 -0.057 0.000 1.181 134 A CA 2.165 54.179 52.037 -0.039 0.000 0.627 134 A CB -1.240 17.750 19.000 -0.016 0.000 0.818 134 A HN 0.624 nan 8.150 nan 0.000 0.445 135 C N -0.332 118.944 119.300 -0.040 0.000 2.413 135 C HA -0.160 4.299 4.460 -0.001 0.000 0.277 135 C C 2.265 177.234 174.990 -0.035 0.000 1.228 135 C CA 1.813 60.769 59.018 -0.103 0.000 1.731 135 C CB -1.322 26.397 27.740 -0.034 0.000 2.042 135 C HN 0.650 nan 8.230 nan 0.000 0.468 136 D N 0.305 120.767 120.400 0.104 0.000 2.178 136 D HA -0.033 4.606 4.640 -0.001 0.000 0.202 136 D C 2.161 178.531 176.300 0.116 0.000 0.974 136 D CA 0.929 55.051 54.000 0.203 0.000 0.841 136 D CB -0.384 40.502 40.800 0.144 0.000 0.953 136 D HN 0.544 nan 8.370 nan 0.000 0.478 137 L N -0.010 121.228 121.223 0.025 0.000 2.093 137 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 137 L C 2.361 179.221 176.870 -0.016 0.000 1.085 137 L CA 0.633 55.468 54.840 -0.008 0.000 0.755 137 L CB -0.287 41.744 42.059 -0.046 0.000 0.904 137 L HN 0.077 nan 8.230 nan 0.000 0.435 138 L N -1.649 119.535 121.223 -0.064 0.000 2.056 138 L HA -0.196 4.144 4.340 -0.001 0.000 0.207 138 L C 2.548 179.371 176.870 -0.077 0.000 1.078 138 L CA 1.038 55.807 54.840 -0.118 0.000 0.749 138 L CB -0.499 41.423 42.059 -0.227 0.000 0.901 138 L HN 0.091 nan 8.230 nan 0.000 0.433 139 F N 0.944 120.854 119.950 -0.066 0.000 2.120 139 F HA -0.250 4.276 4.527 -0.001 0.000 0.300 139 F C 2.554 178.335 175.800 -0.031 0.000 1.095 139 F CA 1.465 59.436 58.000 -0.050 0.000 1.249 139 F CB -0.457 38.521 39.000 -0.037 0.000 0.995 139 F HN 0.143 nan 8.300 nan 0.000 0.480 140 E N -0.267 120.033 120.200 0.167 0.000 2.265 140 E HA -0.179 4.170 4.350 -0.001 0.000 0.196 140 E C 2.234 178.863 176.600 0.049 0.000 0.996 140 E CA 0.802 57.251 56.400 0.083 0.000 0.832 140 E CB -0.283 29.442 29.700 0.042 0.000 0.756 140 E HN 0.422 nan 8.360 nan 0.000 0.491 141 L N 0.346 121.588 121.223 0.031 0.000 2.313 141 L HA -0.062 4.278 4.340 -0.001 0.000 0.214 141 L C 2.174 179.053 176.870 0.016 0.000 1.119 141 L CA 0.495 55.340 54.840 0.008 0.000 0.809 141 L CB 0.069 42.119 42.059 -0.016 0.000 0.933 141 L HN 0.112 nan 8.230 nan 0.000 0.449 142 V N -4.740 115.196 119.914 0.038 0.000 3.528 142 V HA 0.545 4.665 4.120 -0.001 0.000 0.294 142 V C 1.075 177.215 176.094 0.075 0.000 1.404 142 V CA 0.351 62.677 62.300 0.043 0.000 1.065 142 V CB 0.221 32.056 31.823 0.019 0.000 0.904 142 V HN 0.380 nan 8.190 nan 0.000 0.435 143 G N -0.979 107.873 108.800 0.087 0.000 2.143 143 G HA2 0.296 4.255 3.960 -0.001 0.000 0.175 143 G HA3 0.296 4.255 3.960 -0.001 0.000 0.175 143 G C 1.079 176.034 174.900 0.090 0.000 1.004 143 G CA 0.061 45.207 45.100 0.078 0.000 0.671 143 G HN 2.222 nan 8.290 nan 0.000 0.512 144 G N -0.653 108.233 108.800 0.144 0.000 2.750 144 G HA2 0.068 4.027 3.960 -0.001 0.000 0.228 144 G HA3 0.068 4.027 3.960 -0.001 0.000 0.228 144 G C -0.773 174.145 174.900 0.030 0.000 1.367 144 G CA 0.268 45.398 45.100 0.049 0.000 0.871 144 G HN 0.611 nan 8.290 nan 0.000 0.560 145 P HA -0.116 nan 4.420 nan 0.000 0.217 145 P C 2.288 179.640 177.300 0.087 0.000 1.151 145 P CA 3.270 66.275 63.100 -0.159 0.000 0.849 145 P CB -0.159 31.385 31.700 -0.260 0.000 0.787 146 A N -0.257 122.590 122.820 0.045 0.000 1.940 146 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 146 A C 2.315 179.995 177.584 0.159 0.000 1.176 146 A CA 2.174 54.263 52.037 0.087 0.000 0.631 146 A CB -1.573 17.453 19.000 0.042 0.000 0.814 146 A HN 0.218 nan 8.150 nan 0.000 0.446 147 A N -0.757 122.157 122.820 0.157 0.000 1.930 147 A HA 0.029 4.348 4.320 -0.001 0.000 0.217 147 A C 2.105 179.823 177.584 0.222 0.000 1.175 147 A CA 1.654 53.794 52.037 0.171 0.000 0.627 147 A CB -0.519 18.569 19.000 0.146 0.000 0.815 147 A HN 0.632 nan 8.150 nan 0.000 0.443 148 L N -0.764 120.623 121.223 0.274 0.000 2.056 148 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 148 L C 2.346 179.386 176.870 0.284 0.000 1.078 148 L CA 2.491 57.513 54.840 0.304 0.000 0.749 148 L CB -0.883 41.405 42.059 0.381 0.000 0.901 148 L HN 0.632 nan 8.230 nan 0.000 0.433 149 H N -0.604 118.562 119.070 0.159 0.000 2.352 149 H HA -0.169 4.387 4.556 -0.001 0.000 0.299 149 H C 1.543 176.926 175.328 0.092 0.000 1.097 149 H CA 1.999 58.102 56.048 0.092 0.000 1.311 149 H CB 0.169 29.959 29.762 0.047 0.000 1.377 149 H HN 0.388 nan 8.280 nan 0.000 0.504 150 D N -0.135 120.371 120.400 0.175 0.000 2.117 150 D HA -0.171 4.469 4.640 -0.001 0.000 0.197 150 D C 2.032 178.382 176.300 0.083 0.000 0.987 150 D CA 1.013 55.084 54.000 0.117 0.000 0.829 150 D CB -0.775 40.118 40.800 0.155 0.000 0.961 150 D HN 0.437 nan 8.370 nan 0.000 0.460 151 Y N 1.284 121.597 120.300 0.021 0.000 2.181 151 Y HA -0.154 4.395 4.550 -0.001 0.000 0.288 151 Y C 2.123 178.007 175.900 -0.026 0.000 1.146 151 Y CA 1.201 59.305 58.100 0.007 0.000 1.164 151 Y CB -0.417 38.067 38.460 0.039 0.000 0.982 151 Y HN -0.068 nan 8.280 nan 0.000 0.515 152 I N -0.071 120.435 120.570 -0.107 0.000 2.179 152 I HA -0.326 3.843 4.170 -0.001 0.000 0.242 152 I C 2.401 178.378 176.117 -0.233 0.000 1.088 152 I CA 1.284 62.467 61.300 -0.196 0.000 1.357 152 I CB -0.492 37.460 38.000 -0.080 0.000 1.051 152 I HN 0.258 nan 8.210 nan 0.000 0.409 153 Q N 0.462 120.115 119.800 -0.246 0.000 2.124 153 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 153 Q C 2.452 178.372 176.000 -0.134 0.000 0.977 153 Q CA 2.033 57.723 55.803 -0.188 0.000 0.850 153 Q CB -0.622 28.010 28.738 -0.176 0.000 0.901 153 Q HN 0.618 nan 8.270 nan 0.000 0.429 154 S N -0.235 115.381 115.700 -0.140 0.000 2.440 154 S HA -0.093 4.376 4.470 -0.001 0.000 0.238 154 S C 1.788 176.288 174.600 -0.165 0.000 1.010 154 S CA 0.844 58.972 58.200 -0.119 0.000 0.972 154 S CB -0.196 62.952 63.200 -0.087 0.000 0.774 154 S HN 0.305 nan 8.310 nan 0.000 0.501 155 M N 0.718 120.172 119.600 -0.244 0.000 2.561 155 M HA 0.247 4.726 4.480 -0.001 0.000 0.238 155 M C 1.500 177.733 176.300 -0.111 0.000 1.131 155 M CA 0.549 55.722 55.300 -0.211 0.000 1.046 155 M CB 0.032 32.459 32.600 -0.289 0.000 1.532 155 M HN 0.629 nan 8.290 nan 0.000 0.497 156 G N 1.669 110.416 108.800 -0.089 0.000 2.143 156 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.249 156 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.249 156 G C 0.042 174.926 174.900 -0.026 0.000 0.981 156 G CA -0.330 44.745 45.100 -0.042 0.000 0.665 156 G HN 0.483 nan 8.290 nan 0.000 0.528 157 I N 0.318 120.859 120.570 -0.049 0.000 2.301 157 I HA 0.345 4.514 4.170 -0.001 0.000 0.292 157 I C 1.148 177.240 176.117 -0.042 0.000 1.046 157 I CA -0.608 60.679 61.300 -0.022 0.000 1.282 157 I CB 1.422 39.413 38.000 -0.014 0.000 1.409 157 I HN -0.097 nan 8.210 nan 0.000 0.484 158 K N 3.115 123.515 120.400 0.000 0.000 2.334 158 K HA 0.088 4.407 4.320 -0.001 0.000 0.195 158 K C 0.514 177.138 176.600 0.040 0.000 1.045 158 K CA 0.678 56.974 56.287 0.014 0.000 1.004 158 K CB 0.238 32.771 32.500 0.055 0.000 0.837 158 K HN 0.432 nan 8.250 nan 0.000 0.510 159 E N 0.774 121.014 120.200 0.067 0.000 2.354 159 E HA 0.112 4.461 4.350 -0.001 0.000 0.260 159 E C -0.936 175.633 176.600 -0.052 0.000 1.405 159 E CA -0.002 56.484 56.400 0.144 0.000 1.728 159 E CB 0.445 30.292 29.700 0.246 0.000 1.471 159 E HN -0.068 nan 8.360 nan 0.000 0.441 160 T N 0.748 115.113 114.554 -0.315 0.000 3.109 160 T HA 0.514 4.863 4.350 -0.001 0.000 0.311 160 T C -0.979 173.363 174.700 -0.596 0.000 1.011 160 T CA -0.670 61.151 62.100 -0.464 0.000 1.026 160 T CB 1.551 70.314 68.868 -0.174 0.000 1.047 160 T HN 0.146 nan 8.240 nan 0.000 0.448 161 A N 2.705 124.946 122.820 -0.966 0.000 2.342 161 A HA 0.877 5.196 4.320 -0.001 0.000 0.323 161 A C -0.789 176.633 177.584 -0.270 0.000 1.125 161 A CA -0.669 51.044 52.037 -0.541 0.000 0.785 161 A CB 1.141 19.666 19.000 -0.792 0.000 1.221 161 A HN 0.671 nan 8.150 nan 0.000 0.463 162 V N 3.411 123.341 119.914 0.027 0.000 2.482 162 V HA 0.419 4.538 4.120 -0.001 0.000 0.295 162 V C 0.575 176.689 176.094 0.033 0.000 1.026 162 V CA 0.024 62.368 62.300 0.074 0.000 0.856 162 V CB 1.337 33.301 31.823 0.234 0.000 1.001 162 V HN 1.221 nan 8.190 nan 0.000 0.424 163 V N 1.355 121.263 119.914 -0.010 0.000 3.497 163 V HA 0.814 4.933 4.120 -0.001 0.000 0.272 163 V C 0.494 176.557 176.094 -0.052 0.000 1.474 163 V CA 0.652 62.925 62.300 -0.045 0.000 1.025 163 V CB 0.567 32.366 31.823 -0.041 0.000 0.820 163 V HN 0.835 nan 8.190 nan 0.000 0.437 164 A N 2.064 124.864 122.820 -0.033 0.000 2.454 164 A HA 0.843 5.162 4.320 -0.001 0.000 0.302 164 A C -0.386 177.182 177.584 -0.026 0.000 1.079 164 A CA -0.297 51.710 52.037 -0.050 0.000 0.731 164 A CB 1.545 20.536 19.000 -0.015 0.000 1.299 164 A HN 0.559 nan 8.150 nan 0.000 0.413 165 N N 0.201 118.845 118.700 -0.094 0.000 2.538 165 N HA 0.232 4.971 4.740 -0.001 0.000 0.292 165 N C 0.355 175.986 175.510 0.201 0.000 1.262 165 N CA -0.423 52.623 53.050 -0.007 0.000 0.976 165 N CB 0.234 38.593 38.487 -0.213 0.000 1.161 165 N HN 0.492 nan 8.380 nan 0.000 0.598 166 E N -0.358 120.026 120.200 0.305 0.000 2.077 166 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 166 E C 1.745 178.452 176.600 0.178 0.000 0.989 166 E CA 1.582 58.139 56.400 0.263 0.000 0.800 166 E CB -0.731 29.130 29.700 0.269 0.000 0.746 166 E HN 0.709 nan 8.360 nan 0.000 0.452 167 A N 1.476 124.366 122.820 0.117 0.000 1.883 167 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 167 A C 2.154 179.803 177.584 0.108 0.000 1.186 167 A CA 1.835 53.918 52.037 0.077 0.000 0.624 167 A CB -0.653 18.364 19.000 0.029 0.000 0.822 167 A HN 0.246 nan 8.150 nan 0.000 0.444 168 Q N -1.104 118.740 119.800 0.073 0.000 2.124 168 Q HA -0.067 4.273 4.340 -0.001 0.000 0.202 168 Q C 2.140 178.186 176.000 0.076 0.000 0.977 168 Q CA 1.540 57.378 55.803 0.058 0.000 0.850 168 Q CB -0.251 28.499 28.738 0.020 0.000 0.901 168 Q HN 0.697 nan 8.270 nan 0.000 0.429 169 M N -0.599 119.056 119.600 0.091 0.000 2.319 169 M HA -0.138 4.341 4.480 -0.001 0.000 0.265 169 M C 2.067 178.426 176.300 0.098 0.000 1.068 169 M CA 0.957 56.301 55.300 0.073 0.000 1.118 169 M CB -0.156 32.477 32.600 0.055 0.000 1.395 169 M HN 0.305 nan 8.290 nan 0.000 0.435 170 H N 0.003 119.099 119.070 0.044 0.000 2.436 170 H HA 0.077 4.632 4.556 -0.001 0.000 0.294 170 H C 1.842 177.192 175.328 0.036 0.000 1.048 170 H CA 1.524 57.599 56.048 0.045 0.000 1.353 170 H CB 0.403 30.199 29.762 0.056 0.000 1.414 170 H HN 0.327 nan 8.280 nan 0.000 0.536 171 A N -0.003 122.913 122.820 0.159 0.000 1.929 171 A HA -0.058 4.261 4.320 -0.001 0.000 0.216 171 A C 0.424 178.033 177.584 0.042 0.000 1.176 171 A CA 1.188 53.286 52.037 0.101 0.000 0.628 171 A CB 0.122 19.175 19.000 0.088 0.000 0.816 171 A HN 0.410 nan 8.150 nan 0.000 0.444 172 D N -0.990 119.431 120.400 0.036 0.000 2.575 172 D HA 0.181 4.821 4.640 -0.001 0.000 0.250 172 D C -0.250 176.067 176.300 0.028 0.000 1.279 172 D CA -0.324 53.692 54.000 0.027 0.000 0.925 172 D CB 1.016 41.836 40.800 0.034 0.000 1.261 172 D HN 0.242 nan 8.370 nan 0.000 0.567 173 D N 2.419 122.832 120.400 0.021 0.000 2.392 173 D HA -0.158 4.481 4.640 -0.001 0.000 0.228 173 D C 0.782 177.144 176.300 0.103 0.000 1.003 173 D CA 0.546 54.566 54.000 0.034 0.000 0.917 173 D CB 0.333 41.146 40.800 0.022 0.000 0.890 173 D HN 0.538 nan 8.370 nan 0.000 0.532 174 Q N 0.230 120.101 119.800 0.119 0.000 2.302 174 Q HA 0.014 4.353 4.340 -0.001 0.000 0.202 174 Q C 2.484 178.615 176.000 0.218 0.000 0.936 174 Q CA 0.246 56.171 55.803 0.203 0.000 0.886 174 Q CB 0.367 29.168 28.738 0.104 0.000 0.986 174 Q HN 0.173 nan 8.270 nan 0.000 0.487 175 V N 2.679 122.661 119.914 0.113 0.000 2.380 175 V HA -0.345 3.775 4.120 -0.001 0.000 0.251 175 V C 2.526 178.655 176.094 0.058 0.000 1.063 175 V CA 2.370 64.718 62.300 0.081 0.000 1.055 175 V CB -0.947 30.902 31.823 0.044 0.000 0.657 175 V HN 0.527 nan 8.190 nan 0.000 0.455 176 Q N -0.646 119.154 119.800 -0.000 0.000 2.234 176 Q HA -0.260 4.079 4.340 -0.001 0.000 0.206 176 Q C 1.942 177.869 176.000 -0.121 0.000 0.980 176 Q CA 2.311 58.041 55.803 -0.121 0.000 0.869 176 Q CB -0.634 27.971 28.738 -0.222 0.000 0.912 176 Q HN 0.665 nan 8.270 nan 0.000 0.436 177 Y N 1.202 121.530 120.300 0.048 0.000 2.509 177 Y HA -0.019 4.530 4.550 -0.001 0.000 0.293 177 Y C 1.950 177.956 175.900 0.177 0.000 1.133 177 Y CA 1.001 59.151 58.100 0.083 0.000 1.283 177 Y CB 0.165 38.642 38.460 0.028 0.000 1.001 177 Y HN 0.227 nan 8.280 nan 0.000 0.555 178 Q N -0.465 119.499 119.800 0.273 0.000 2.389 178 Q HA -0.022 4.317 4.340 -0.001 0.000 0.204 178 Q C -0.014 176.109 176.000 0.206 0.000 0.944 178 Q CA 0.318 56.298 55.803 0.295 0.000 0.908 178 Q CB 0.110 28.945 28.738 0.163 0.000 1.002 178 Q HN 0.235 nan 8.270 nan 0.000 0.493 179 N N 1.619 120.361 118.700 0.070 0.000 2.918 179 N HA 0.072 4.811 4.740 -0.001 0.000 0.247 179 N C -1.270 174.236 175.510 -0.007 0.000 1.117 179 N CA -0.114 52.880 53.050 -0.094 0.000 1.005 179 N CB 0.208 38.528 38.487 -0.277 0.000 1.297 179 N HN 0.285 nan 8.380 nan 0.000 0.513 180 W N 0.206 121.514 121.300 0.014 0.000 2.850 180 W HA 0.747 5.406 4.660 -0.001 0.000 0.349 180 W C -0.735 175.816 176.519 0.054 0.000 1.133 180 W CA -0.885 56.488 57.345 0.046 0.000 1.117 180 W CB 0.842 30.336 29.460 0.057 0.000 1.442 180 W HN 0.056 nan 8.180 nan 0.000 0.575 181 T N 0.571 115.399 114.554 0.456 0.000 2.894 181 T HA 0.399 4.748 4.350 -0.001 0.000 0.309 181 T C -0.631 174.329 174.700 0.435 0.000 1.208 181 T CA -0.269 62.002 62.100 0.286 0.000 1.016 181 T CB 1.364 70.267 68.868 0.058 0.000 1.192 181 T HN 0.680 nan 8.240 nan 0.000 0.491 182 S N 3.685 119.608 115.700 0.372 0.000 2.693 182 S HA 0.425 4.895 4.470 -0.001 0.000 0.276 182 S C 1.613 176.245 174.600 0.053 0.000 1.192 182 S CA -0.916 57.443 58.200 0.265 0.000 0.994 182 S CB 0.834 64.184 63.200 0.251 0.000 1.012 182 S HN 0.661 nan 8.310 nan 0.000 0.550 183 M N 0.831 120.426 119.600 -0.008 0.000 2.175 183 M HA -0.015 4.464 4.480 -0.001 0.000 0.264 183 M C 2.074 178.345 176.300 -0.047 0.000 1.063 183 M CA 1.603 56.830 55.300 -0.123 0.000 1.119 183 M CB -1.508 31.012 32.600 -0.134 0.000 1.377 183 M HN 0.919 nan 8.290 nan 0.000 0.415 184 K N 0.070 120.460 120.400 -0.017 0.000 2.057 184 K HA -0.114 4.206 4.320 -0.001 0.000 0.207 184 K C 1.987 178.622 176.600 0.058 0.000 1.049 184 K CA 1.605 57.892 56.287 -0.000 0.000 0.931 184 K CB -0.337 32.163 32.500 0.001 0.000 0.714 184 K HN 0.359 nan 8.250 nan 0.000 0.440 185 G N 0.304 109.147 108.800 0.072 0.000 2.422 185 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.218 185 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.218 185 G C 1.536 176.505 174.900 0.116 0.000 1.146 185 G CA 0.886 46.041 45.100 0.092 0.000 0.769 185 G HN 0.441 nan 8.290 nan 0.000 0.547 186 A N 1.054 123.919 122.820 0.075 0.000 1.930 186 A HA 0.361 4.680 4.320 -0.001 0.000 0.217 186 A C 2.795 180.481 177.584 0.172 0.000 1.175 186 A CA 2.017 54.130 52.037 0.127 0.000 0.627 186 A CB -0.678 18.345 19.000 0.037 0.000 0.815 186 A HN 0.702 nan 8.150 nan 0.000 0.443 187 A N 0.013 122.934 122.820 0.169 0.000 1.902 187 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 187 A C 1.907 179.700 177.584 0.349 0.000 1.181 187 A CA 1.651 53.864 52.037 0.293 0.000 0.623 187 A CB -0.541 18.614 19.000 0.260 0.000 0.818 187 A HN 0.622 nan 8.150 nan 0.000 0.443 188 E N -0.869 119.493 120.200 0.270 0.000 2.077 188 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 188 E C 1.852 178.534 176.600 0.137 0.000 0.989 188 E CA 1.186 57.721 56.400 0.226 0.000 0.800 188 E CB -0.262 29.534 29.700 0.159 0.000 0.746 188 E HN 0.591 nan 8.360 nan 0.000 0.452 189 I N 1.025 121.664 120.570 0.115 0.000 2.226 189 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 189 I C 1.937 178.104 176.117 0.083 0.000 1.100 189 I CA 1.240 62.565 61.300 0.043 0.000 1.374 189 I CB -0.011 37.944 38.000 -0.074 0.000 1.057 189 I HN 0.072 nan 8.210 nan 0.000 0.413 190 L N -0.191 121.110 121.223 0.131 0.000 2.093 190 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 190 L C 2.466 179.417 176.870 0.135 0.000 1.085 190 L CA 1.297 56.245 54.840 0.181 0.000 0.755 190 L CB -0.645 41.529 42.059 0.191 0.000 0.904 190 L HN 0.164 nan 8.230 nan 0.000 0.435 191 K N 0.216 120.640 120.400 0.040 0.000 2.057 191 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 191 K C 2.131 178.686 176.600 -0.075 0.000 1.050 191 K CA 1.180 57.380 56.287 -0.146 0.000 0.935 191 K CB 0.076 32.388 32.500 -0.315 0.000 0.715 191 K HN -0.065 nan 8.250 nan 0.000 0.439 192 K N -0.177 120.230 120.400 0.011 0.000 2.057 192 K HA -0.124 4.195 4.320 -0.001 0.000 0.207 192 K C 2.063 178.707 176.600 0.073 0.000 1.049 192 K CA 1.203 57.503 56.287 0.021 0.000 0.931 192 K CB -0.576 31.941 32.500 0.028 0.000 0.714 192 K HN 0.198 nan 8.250 nan 0.000 0.440 193 F N 2.559 122.495 119.950 -0.023 0.000 2.113 193 F HA -0.174 4.353 4.527 -0.001 0.000 0.297 193 F C 2.348 178.150 175.800 0.005 0.000 1.103 193 F CA 1.668 59.674 58.000 0.010 0.000 1.248 193 F CB -0.391 38.631 39.000 0.037 0.000 0.999 193 F HN 0.029 nan 8.300 nan 0.000 0.475 194 E N 0.552 120.656 120.200 -0.160 0.000 2.118 194 E HA -0.238 4.112 4.350 -0.001 0.000 0.195 194 E C 2.065 178.493 176.600 -0.285 0.000 0.992 194 E CA 1.633 57.857 56.400 -0.293 0.000 0.804 194 E CB -0.517 29.094 29.700 -0.149 0.000 0.741 194 E HN 0.610 nan 8.360 nan 0.000 0.458 195 Q N 0.171 119.850 119.800 -0.201 0.000 2.508 195 Q HA -0.064 4.275 4.340 -0.001 0.000 0.214 195 Q C -0.002 175.899 176.000 -0.164 0.000 0.979 195 Q CA 0.736 56.436 55.803 -0.171 0.000 0.911 195 Q CB -0.081 28.580 28.738 -0.128 0.000 0.969 195 Q HN 0.224 nan 8.270 nan 0.000 0.504 196 K N -0.462 119.816 120.400 -0.203 0.000 2.975 196 K HA -0.222 4.097 4.320 -0.001 0.000 0.257 196 K C 0.654 177.201 176.600 -0.087 0.000 1.005 196 K CA 1.046 57.229 56.287 -0.173 0.000 0.738 196 K CB -2.048 30.330 32.500 -0.203 0.000 1.236 196 K HN 0.461 nan 8.250 nan 0.000 0.483 197 T N -3.516 111.003 114.554 -0.057 0.000 3.022 197 T HA 0.042 4.392 4.350 -0.001 0.000 0.250 197 T C 1.343 176.049 174.700 0.009 0.000 1.060 197 T CA -0.133 61.951 62.100 -0.027 0.000 1.013 197 T CB 0.349 69.197 68.868 -0.034 0.000 0.982 197 T HN 0.066 nan 8.240 nan 0.000 0.508 198 Q N 0.485 120.306 119.800 0.034 0.000 2.396 198 Q HA 0.458 4.797 4.340 -0.001 0.000 0.209 198 Q C 0.404 176.489 176.000 0.142 0.000 0.906 198 Q CA 0.329 56.176 55.803 0.075 0.000 0.927 198 Q CB 0.598 29.393 28.738 0.095 0.000 1.069 198 Q HN 0.520 nan 8.270 nan 0.000 0.523 199 L N 0.200 121.495 121.223 0.120 0.000 2.350 199 L HA 0.394 4.733 4.340 -0.001 0.000 0.260 199 L C 0.267 177.180 176.870 0.072 0.000 1.015 199 L CA -1.006 53.914 54.840 0.134 0.000 0.821 199 L CB 1.965 44.116 42.059 0.153 0.000 1.370 199 L HN -0.100 nan 8.230 nan 0.000 0.416 200 S N -0.894 114.844 115.700 0.063 0.000 2.596 200 S HA 0.109 4.579 4.470 -0.001 0.000 0.260 200 S C 0.727 175.328 174.600 0.002 0.000 1.336 200 S CA -0.400 57.815 58.200 0.025 0.000 0.993 200 S CB 0.812 64.025 63.200 0.021 0.000 0.923 200 S HN 0.717 nan 8.310 nan 0.000 0.567 201 E N 0.585 120.773 120.200 -0.020 0.000 2.110 201 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 201 E C 1.977 178.552 176.600 -0.041 0.000 0.988 201 E CA 1.675 58.049 56.400 -0.044 0.000 0.804 201 E CB -0.517 29.152 29.700 -0.052 0.000 0.745 201 E HN 0.791 nan 8.360 nan 0.000 0.458 202 T N 0.519 115.056 114.554 -0.028 0.000 2.708 202 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 202 T C 2.156 176.833 174.700 -0.038 0.000 1.037 202 T CA 1.323 63.403 62.100 -0.033 0.000 1.146 202 T CB -0.168 68.689 68.868 -0.020 0.000 0.865 202 T HN 0.034 nan 8.240 nan 0.000 0.435 203 S N 1.052 116.748 115.700 -0.007 0.000 2.382 203 S HA -0.139 4.330 4.470 -0.001 0.000 0.228 203 S C 2.182 176.798 174.600 0.026 0.000 1.027 203 S CA 1.178 59.385 58.200 0.012 0.000 0.991 203 S CB -0.335 62.903 63.200 0.063 0.000 0.823 203 S HN 0.443 nan 8.310 nan 0.000 0.469 204 Q N 1.681 121.506 119.800 0.042 0.000 2.084 204 Q HA -0.004 4.335 4.340 -0.001 0.000 0.202 204 Q C 2.058 178.098 176.000 0.067 0.000 0.978 204 Q CA 1.751 57.601 55.803 0.079 0.000 0.844 204 Q CB -0.575 28.143 28.738 -0.035 0.000 0.898 204 Q HN 0.484 nan 8.270 nan 0.000 0.426 205 A N 0.007 122.812 122.820 -0.025 0.000 1.930 205 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 205 A C 2.087 179.608 177.584 -0.106 0.000 1.175 205 A CA 1.240 53.255 52.037 -0.037 0.000 0.627 205 A CB -0.670 18.287 19.000 -0.072 0.000 0.815 205 A HN 0.464 nan 8.150 nan 0.000 0.443 206 L N -1.225 119.841 121.223 -0.261 0.000 2.056 206 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 206 L C 2.528 178.821 176.870 -0.961 0.000 1.078 206 L CA 1.012 55.427 54.840 -0.708 0.000 0.749 206 L CB -0.376 41.232 42.059 -0.751 0.000 0.901 206 L HN 0.442 nan 8.230 nan 0.000 0.433 207 L N -0.731 120.270 121.223 -0.370 0.000 2.093 207 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 207 L C 2.172 179.091 176.870 0.082 0.000 1.085 207 L CA 1.675 56.480 54.840 -0.059 0.000 0.755 207 L CB -0.840 41.318 42.059 0.164 0.000 0.904 207 L HN 0.363 nan 8.230 nan 0.000 0.435 208 W N 1.088 122.430 121.300 0.070 0.000 2.358 208 W HA -0.288 4.371 4.660 -0.001 0.000 0.303 208 W C 2.401 178.909 176.519 -0.018 0.000 1.208 208 W CA 2.170 59.594 57.345 0.132 0.000 1.274 208 W CB -0.123 29.383 29.460 0.077 0.000 1.138 208 W HN 0.350 nan 8.180 nan 0.000 0.515 209 K N 0.010 120.388 120.400 -0.037 0.000 2.032 209 K HA -0.239 4.080 4.320 -0.001 0.000 0.209 209 K C 1.892 178.417 176.600 -0.125 0.000 1.048 209 K CA 2.326 58.529 56.287 -0.141 0.000 0.927 209 K CB -1.111 31.234 32.500 -0.258 0.000 0.712 209 K HN -0.020 nan 8.250 nan 0.000 0.441 210 W N 0.824 122.077 121.300 -0.078 0.000 2.402 210 W HA -0.051 4.609 4.660 -0.001 0.000 0.286 210 W C 2.089 178.470 176.519 -0.231 0.000 1.221 210 W CA 0.608 57.861 57.345 -0.153 0.000 1.257 210 W CB -0.674 28.704 29.460 -0.136 0.000 1.120 210 W HN 0.196 nan 8.180 nan 0.000 0.551 211 M N -0.574 118.988 119.600 -0.063 0.000 2.319 211 M HA -0.124 4.355 4.480 -0.001 0.000 0.265 211 M C 1.844 177.969 176.300 -0.291 0.000 1.068 211 M CA 0.970 56.133 55.300 -0.229 0.000 1.118 211 M CB -0.564 31.867 32.600 -0.282 0.000 1.395 211 M HN -0.289 nan 8.290 nan 0.000 0.435 212 V N 0.263 119.978 119.914 -0.331 0.000 2.591 212 V HA -0.170 3.949 4.120 -0.001 0.000 0.249 212 V C 1.708 177.731 176.094 -0.119 0.000 1.053 212 V CA 1.565 63.705 62.300 -0.265 0.000 1.068 212 V CB -0.520 31.124 31.823 -0.300 0.000 0.689 212 V HN 0.459 nan 8.190 nan 0.000 0.462 213 E N -0.276 119.866 120.200 -0.096 0.000 2.482 213 E HA -0.008 4.341 4.350 -0.001 0.000 0.196 213 E C 0.587 177.125 176.600 -0.103 0.000 1.047 213 E CA 0.006 56.370 56.400 -0.060 0.000 0.869 213 E CB -0.096 29.593 29.700 -0.018 0.000 0.836 213 E HN 0.498 nan 8.360 nan 0.000 0.520 214 T N 1.286 115.742 114.554 -0.163 0.000 2.903 214 T HA -0.082 4.267 4.350 -0.001 0.000 0.299 214 T C 1.377 176.020 174.700 -0.095 0.000 1.041 214 T CA 0.881 62.850 62.100 -0.218 0.000 1.138 214 T CB 0.804 69.417 68.868 -0.424 0.000 1.040 214 T HN 0.289 nan 8.240 nan 0.000 0.524 215 T N -1.209 113.306 114.554 -0.065 0.000 3.014 215 T HA 0.117 4.466 4.350 -0.001 0.000 0.250 215 T C 1.144 175.862 174.700 0.030 0.000 1.060 215 T CA 0.006 62.122 62.100 0.027 0.000 1.040 215 T CB -0.111 68.824 68.868 0.112 0.000 0.971 215 T HN 0.736 nan 8.240 nan 0.000 0.497 216 T N -0.330 114.222 114.554 -0.003 0.000 2.904 216 T HA 0.500 4.849 4.350 -0.001 0.000 0.290 216 T C 1.314 176.039 174.700 0.043 0.000 1.018 216 T CA 0.072 62.162 62.100 -0.017 0.000 1.075 216 T CB 0.672 69.504 68.868 -0.060 0.000 0.986 216 T HN 0.876 nan 8.240 nan 0.000 0.523 217 G N 3.436 112.241 108.800 0.009 0.000 2.356 217 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.296 217 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.296 217 G C -0.750 174.165 174.900 0.026 0.000 1.022 217 G CA 0.024 45.140 45.100 0.026 0.000 0.961 217 G HN 0.753 nan 8.290 nan 0.000 0.510 218 P HA -0.061 nan 4.420 nan 0.000 0.222 218 P C 0.973 178.233 177.300 -0.066 0.000 1.147 218 P CA 1.072 64.156 63.100 -0.026 0.000 0.790 218 P CB 0.326 32.019 31.700 -0.012 0.000 0.780 219 E N -0.513 119.653 120.200 -0.057 0.000 2.437 219 E HA 0.107 4.457 4.350 -0.001 0.000 0.189 219 E C 1.446 178.001 176.600 -0.074 0.000 1.054 219 E CA -0.047 56.316 56.400 -0.062 0.000 0.874 219 E CB 0.103 29.775 29.700 -0.046 0.000 1.011 219 E HN 0.398 nan 8.360 nan 0.000 0.474 220 R N -0.277 120.166 120.500 -0.096 0.000 1.634 220 R HA 0.320 4.659 4.340 -0.001 0.000 0.119 220 R C 2.207 178.427 176.300 -0.133 0.000 1.930 220 R CA -0.468 55.572 56.100 -0.101 0.000 1.862 220 R CB -0.522 29.724 30.300 -0.089 0.000 1.272 220 R HN -0.018 nan 8.270 nan 0.000 0.535 221 L N 1.597 122.713 121.223 -0.179 0.000 2.081 221 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 221 L C 2.169 178.921 176.870 -0.197 0.000 1.080 221 L CA 1.552 56.286 54.840 -0.176 0.000 0.754 221 L CB -0.350 41.587 42.059 -0.204 0.000 0.893 221 L HN 0.324 nan 8.230 nan 0.000 0.433 222 K N -0.285 119.959 120.400 -0.259 0.000 2.459 222 K HA 0.016 4.335 4.320 -0.001 0.000 0.193 222 K C 2.064 178.573 176.600 -0.152 0.000 1.030 222 K CA 0.590 56.748 56.287 -0.215 0.000 1.026 222 K CB -0.117 32.244 32.500 -0.232 0.000 0.809 222 K HN 0.359 nan 8.250 nan 0.000 0.504 223 G N 1.834 110.557 108.800 -0.128 0.000 2.513 223 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.219 223 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.219 223 G C 1.189 176.041 174.900 -0.080 0.000 1.160 223 G CA 0.841 45.887 45.100 -0.091 0.000 0.767 223 G HN 0.224 nan 8.290 nan 0.000 0.571 224 L N 0.265 121.436 121.223 -0.087 0.000 3.014 224 L HA 0.427 4.767 4.340 -0.001 0.000 0.263 224 L C 0.075 176.877 176.870 -0.113 0.000 1.207 224 L CA -0.484 54.311 54.840 -0.074 0.000 1.017 224 L CB 0.353 42.385 42.059 -0.045 0.000 1.360 224 L HN 0.042 nan 8.230 nan 0.000 0.560 225 L N 1.278 122.398 121.223 -0.171 0.000 2.399 225 L HA 0.409 4.748 4.340 -0.001 0.000 0.266 225 L C -1.722 175.028 176.870 -0.201 0.000 1.114 225 L CA -1.845 52.821 54.840 -0.289 0.000 0.804 225 L CB 0.506 42.343 42.059 -0.370 0.000 1.146 225 L HN -0.078 nan 8.230 nan 0.000 0.451 226 P HA 0.097 nan 4.420 nan 0.000 0.272 226 P C -0.707 176.549 177.300 -0.073 0.000 1.223 226 P CA -0.465 62.582 63.100 -0.089 0.000 0.784 226 P CB 0.636 32.318 31.700 -0.030 0.000 0.923 227 A N 1.551 124.347 122.820 -0.040 0.000 2.565 227 A HA 0.377 4.696 4.320 -0.001 0.000 0.237 227 A C 1.501 179.075 177.584 -0.015 0.000 1.053 227 A CA 0.848 52.869 52.037 -0.027 0.000 0.755 227 A CB -1.375 17.616 19.000 -0.014 0.000 0.980 227 A HN 0.966 nan 8.150 nan 0.000 0.506 228 G N 1.828 110.620 108.800 -0.012 0.000 2.195 228 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.246 228 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.246 228 G C 0.431 175.337 174.900 0.011 0.000 0.984 228 G CA 0.428 45.531 45.100 0.005 0.000 0.633 228 G HN 1.267 nan 8.290 nan 0.000 0.525 229 T N 1.590 116.135 114.554 -0.015 0.000 2.834 229 T HA 0.448 4.798 4.350 -0.001 0.000 0.298 229 T C 0.667 175.373 174.700 0.010 0.000 0.966 229 T CA -0.049 62.046 62.100 -0.009 0.000 1.141 229 T CB 2.148 70.954 68.868 -0.104 0.000 0.905 229 T HN 0.434 nan 8.240 nan 0.000 0.535 230 V N 5.008 124.962 119.914 0.066 0.000 2.488 230 V HA 0.287 4.406 4.120 -0.001 0.000 0.277 230 V C 0.125 176.263 176.094 0.074 0.000 1.046 230 V CA -0.313 62.042 62.300 0.091 0.000 0.986 230 V CB 0.981 32.919 31.823 0.192 0.000 0.989 230 V HN 0.673 nan 8.190 nan 0.000 0.475 231 V N 4.512 124.422 119.914 -0.007 0.000 2.482 231 V HA 0.685 4.804 4.120 -0.001 0.000 0.295 231 V C 0.157 176.177 176.094 -0.123 0.000 1.026 231 V CA -0.650 61.622 62.300 -0.046 0.000 0.856 231 V CB 1.783 33.547 31.823 -0.097 0.000 1.001 231 V HN 0.936 nan 8.190 nan 0.000 0.424 232 A N 4.559 127.209 122.820 -0.284 0.000 2.260 232 A HA 0.871 5.190 4.320 -0.001 0.000 0.308 232 A C -0.402 177.126 177.584 -0.093 0.000 1.254 232 A CA -0.176 51.589 52.037 -0.452 0.000 0.874 232 A CB 0.109 18.452 19.000 -1.095 0.000 1.153 232 A HN 1.329 nan 8.150 nan 0.000 0.527 233 H N -0.278 118.667 119.070 -0.208 0.000 2.990 233 H HA 0.858 5.413 4.556 -0.001 0.000 0.336 233 H C -1.101 174.156 175.328 -0.119 0.000 1.306 233 H CA -1.071 54.899 56.048 -0.131 0.000 1.118 233 H CB 1.376 31.078 29.762 -0.101 0.000 1.856 233 H HN 0.423 nan 8.280 nan 0.000 0.538 234 K N 1.077 121.369 120.400 -0.180 0.000 2.507 234 K HA 0.369 4.689 4.320 -0.001 0.000 0.251 234 K C -1.067 175.480 176.600 -0.089 0.000 0.943 234 K CA -0.180 55.985 56.287 -0.202 0.000 0.794 234 K CB 1.870 34.304 32.500 -0.111 0.000 1.188 234 K HN 0.939 nan 8.250 nan 0.000 0.428 235 T N -0.196 114.298 114.554 -0.099 0.000 2.912 235 T HA 0.838 5.187 4.350 -0.001 0.000 0.280 235 T C 0.245 174.905 174.700 -0.067 0.000 0.989 235 T CA -0.759 61.303 62.100 -0.064 0.000 0.995 235 T CB 1.605 70.446 68.868 -0.045 0.000 1.077 235 T HN 0.585 nan 8.240 nan 0.000 0.531 236 G N 0.309 109.050 108.800 -0.098 0.000 2.740 236 G HA2 0.596 4.555 3.960 -0.001 0.000 0.296 236 G HA3 0.596 4.555 3.960 -0.001 0.000 0.296 236 G C -1.154 173.696 174.900 -0.083 0.000 1.439 236 G CA -0.762 44.297 45.100 -0.069 0.000 1.066 236 G HN 0.896 nan 8.290 nan 0.000 0.527 237 T N 0.191 114.709 114.554 -0.061 0.000 2.894 237 T HA 0.757 5.106 4.350 -0.001 0.000 0.309 237 T C -0.043 174.626 174.700 -0.052 0.000 1.208 237 T CA -0.614 61.447 62.100 -0.065 0.000 1.016 237 T CB 1.799 70.617 68.868 -0.085 0.000 1.192 237 T HN 1.101 nan 8.240 nan 0.000 0.491 238 S N 0.967 116.638 115.700 -0.049 0.000 2.689 238 S HA 0.463 4.932 4.470 -0.001 0.000 0.306 238 S C 0.311 174.889 174.600 -0.036 0.000 1.104 238 S CA -0.873 57.300 58.200 -0.044 0.000 0.973 238 S CB 1.702 64.867 63.200 -0.060 0.000 1.121 238 S HN 0.472 nan 8.310 nan 0.000 0.523 239 Q N 0.454 120.237 119.800 -0.028 0.000 2.444 239 Q HA 0.184 4.524 4.340 -0.001 0.000 0.206 239 Q C 0.012 176.004 176.000 -0.013 0.000 0.948 239 Q CA 0.222 56.012 55.803 -0.021 0.000 0.946 239 Q CB -0.479 28.249 28.738 -0.016 0.000 1.027 239 Q HN 0.644 nan 8.270 nan 0.000 0.513 240 K N 0.857 121.273 120.400 0.028 0.000 2.452 240 K HA -0.152 4.168 4.320 -0.001 0.000 0.250 240 K C -0.203 176.418 176.600 0.035 0.000 1.056 240 K CA 0.921 57.229 56.287 0.035 0.000 1.051 240 K CB -0.038 32.492 32.500 0.050 0.000 0.744 240 K HN -0.002 nan 8.250 nan 0.000 0.450 241 T N 1.280 115.855 114.554 0.035 0.000 2.770 241 T HA 0.315 4.664 4.350 -0.001 0.000 0.297 241 T C 1.061 175.785 174.700 0.041 0.000 0.997 241 T CA -0.116 61.998 62.100 0.024 0.000 0.949 241 T CB 1.581 70.457 68.868 0.012 0.000 0.941 241 T HN 0.608 nan 8.240 nan 0.000 0.457 242 A N 3.060 125.898 122.820 0.030 0.000 1.940 242 A HA 0.420 4.739 4.320 -0.001 0.000 0.219 242 A C 1.246 178.842 177.584 0.020 0.000 1.176 242 A CA 1.073 53.127 52.037 0.028 0.000 0.631 242 A CB -0.125 18.807 19.000 -0.113 0.000 0.814 242 A HN 0.990 nan 8.150 nan 0.000 0.446 243 A N -2.020 120.800 122.820 0.000 0.000 2.488 243 A HA 0.603 4.922 4.320 -0.001 0.000 0.295 243 A C -0.642 176.940 177.584 -0.004 0.000 1.045 243 A CA -0.172 51.883 52.037 0.030 0.000 0.703 243 A CB 1.051 20.057 19.000 0.010 0.000 1.271 243 A HN 0.172 nan 8.150 nan 0.000 0.400 244 T N 3.458 118.009 114.554 -0.004 0.000 3.078 244 T HA 0.484 4.834 4.350 -0.001 0.000 0.328 244 T C -0.908 173.724 174.700 -0.113 0.000 0.987 244 T CA -0.608 61.461 62.100 -0.052 0.000 1.049 244 T CB 0.395 69.245 68.868 -0.030 0.000 1.011 244 T HN 0.652 nan 8.240 nan 0.000 0.463 245 N N 2.138 120.711 118.700 -0.211 0.000 2.312 245 N HA 0.741 5.480 4.740 -0.001 0.000 0.296 245 N C -1.469 173.839 175.510 -0.338 0.000 1.193 245 N CA -0.727 52.056 53.050 -0.446 0.000 0.773 245 N CB 2.285 40.275 38.487 -0.829 0.000 1.435 245 N HN 0.505 nan 8.380 nan 0.000 0.484 246 D N 0.494 120.673 120.400 -0.368 0.000 2.878 246 D HA 0.443 5.082 4.640 -0.001 0.000 0.211 246 D C -1.428 174.798 176.300 -0.125 0.000 1.271 246 D CA -0.463 53.442 54.000 -0.159 0.000 0.845 246 D CB 1.168 41.928 40.800 -0.067 0.000 1.679 246 D HN 0.526 nan 8.370 nan 0.000 0.536 247 L N 0.847 122.058 121.223 -0.020 0.000 2.434 247 L HA 1.080 5.419 4.340 -0.001 0.000 0.260 247 L C -0.312 176.618 176.870 0.099 0.000 0.983 247 L CA -0.468 54.414 54.840 0.070 0.000 0.820 247 L CB 2.220 44.374 42.059 0.159 0.000 1.361 247 L HN 0.524 nan 8.230 nan 0.000 0.410 248 G N 1.995 110.865 108.800 0.116 0.000 2.427 248 G HA2 0.483 4.442 3.960 -0.001 0.000 0.306 248 G HA3 0.483 4.442 3.960 -0.001 0.000 0.306 248 G C -1.935 173.053 174.900 0.147 0.000 1.280 248 G CA -0.817 44.356 45.100 0.122 0.000 0.837 248 G HN 0.664 nan 8.290 nan 0.000 0.482 249 I N 0.748 121.410 120.570 0.154 0.000 2.436 249 I HA 0.451 4.620 4.170 -0.001 0.000 0.289 249 I C -0.687 175.544 176.117 0.189 0.000 1.010 249 I CA -0.605 60.827 61.300 0.221 0.000 1.098 249 I CB 1.938 40.177 38.000 0.398 0.000 1.266 249 I HN 0.210 nan 8.210 nan 0.000 0.434 250 I N 6.612 127.293 120.570 0.186 0.000 2.354 250 I HA 0.337 4.506 4.170 -0.001 0.000 0.292 250 I C -0.272 175.976 176.117 0.219 0.000 0.989 250 I CA -0.560 60.845 61.300 0.174 0.000 1.188 250 I CB 1.469 39.570 38.000 0.168 0.000 1.342 250 I HN 0.304 nan 8.210 nan 0.000 0.457 251 L N 6.920 128.279 121.223 0.226 0.000 2.290 251 L HA 0.389 4.728 4.340 -0.001 0.000 0.284 251 L C 0.081 177.071 176.870 0.200 0.000 1.078 251 L CA -0.432 54.527 54.840 0.198 0.000 0.815 251 L CB 0.638 42.815 42.059 0.196 0.000 1.162 251 L HN 0.446 nan 8.230 nan 0.000 0.435 252 L N 4.517 125.833 121.223 0.155 0.000 2.475 252 L HA 0.290 4.629 4.340 -0.001 0.000 0.253 252 L C -1.831 175.097 176.870 0.097 0.000 1.198 252 L CA -1.655 53.262 54.840 0.129 0.000 0.814 252 L CB 0.142 42.217 42.059 0.026 0.000 1.134 252 L HN 0.362 nan 8.230 nan 0.000 0.478 256 G N 0.836 109.644 108.800 0.013 0.000 2.212 256 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.266 256 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.266 256 G C 0.287 175.182 174.900 -0.009 0.000 0.978 256 G CA 0.314 45.417 45.100 0.004 0.000 0.632 256 G HN 0.520 nan 8.290 nan 0.000 0.537 257 R N 1.320 121.818 120.500 -0.004 0.000 2.490 257 R HA 0.429 4.769 4.340 -0.001 0.000 0.278 257 R C -2.285 174.027 176.300 0.020 0.000 1.069 257 R CA -1.261 54.832 56.100 -0.012 0.000 1.080 257 R CB 0.852 31.143 30.300 -0.015 0.000 1.030 257 R HN 0.205 nan 8.270 nan 0.000 0.491 258 P HA 0.122 nan 4.420 nan 0.000 0.284 258 P C -1.205 176.138 177.300 0.072 0.000 1.253 258 P CA -0.479 62.654 63.100 0.055 0.000 0.800 258 P CB 1.031 32.743 31.700 0.020 0.000 0.961 259 L N 4.467 125.765 121.223 0.126 0.000 2.343 259 L HA 0.406 4.745 4.340 -0.001 0.000 0.278 259 L C -1.033 175.935 176.870 0.163 0.000 0.996 259 L CA -0.678 54.249 54.840 0.146 0.000 0.831 259 L CB 0.828 42.992 42.059 0.174 0.000 1.232 259 L HN 0.203 nan 8.230 nan 0.000 0.413 260 L N 6.122 127.449 121.223 0.172 0.000 2.276 260 L HA 0.710 5.049 4.340 -0.001 0.000 0.286 260 L C -0.695 176.295 176.870 0.200 0.000 1.061 260 L CA -0.807 54.148 54.840 0.191 0.000 0.807 260 L CB 1.455 43.638 42.059 0.206 0.000 1.177 260 L HN 0.368 nan 8.230 nan 0.000 0.429 261 V N 2.053 122.067 119.914 0.166 0.000 2.686 261 V HA 0.785 4.904 4.120 -0.001 0.000 0.306 261 V C -0.368 175.807 176.094 0.134 0.000 1.065 261 V CA -0.527 61.855 62.300 0.137 0.000 0.894 261 V CB 1.929 33.814 31.823 0.104 0.000 1.004 261 V HN 0.883 nan 8.190 nan 0.000 0.424 262 A N 3.920 126.826 122.820 0.144 0.000 2.374 262 A HA 0.936 5.255 4.320 -0.001 0.000 0.305 262 A C -1.311 176.381 177.584 0.181 0.000 1.053 262 A CA -0.579 51.581 52.037 0.206 0.000 0.726 262 A CB 1.961 21.157 19.000 0.328 0.000 1.229 262 A HN 0.810 nan 8.150 nan 0.000 0.431 263 V N 2.230 122.219 119.914 0.125 0.000 2.525 263 V HA 0.570 4.689 4.120 -0.001 0.000 0.299 263 V C -1.497 174.598 176.094 0.003 0.000 1.034 263 V CA -0.331 62.010 62.300 0.069 0.000 0.863 263 V CB 1.269 33.086 31.823 -0.009 0.000 0.999 263 V HN 0.719 nan 8.190 nan 0.000 0.423 264 F N 3.376 123.176 119.950 -0.250 0.000 2.477 264 F HA 0.629 5.156 4.527 -0.001 0.000 0.335 264 F C -0.025 175.694 175.800 -0.134 0.000 1.130 264 F CA -0.945 56.919 58.000 -0.228 0.000 0.948 264 F CB 2.145 40.872 39.000 -0.455 0.000 1.154 264 F HN 0.194 nan 8.300 nan 0.000 0.439 265 V N 4.325 124.313 119.914 0.123 0.000 2.328 265 V HA 0.369 4.488 4.120 -0.001 0.000 0.278 265 V C -0.133 176.099 176.094 0.229 0.000 1.021 265 V CA -0.943 61.450 62.300 0.155 0.000 0.838 265 V CB 1.304 33.167 31.823 0.067 0.000 0.999 265 V HN 0.661 nan 8.190 nan 0.000 0.447 266 K N 3.365 123.962 120.400 0.329 0.000 2.207 266 K HA 0.371 4.690 4.320 -0.001 0.000 0.255 266 K C -0.460 176.247 176.600 0.178 0.000 0.941 266 K CA -0.518 55.940 56.287 0.285 0.000 0.825 266 K CB 1.113 33.825 32.500 0.354 0.000 1.119 266 K HN 0.621 nan 8.250 nan 0.000 0.430 267 D N 1.441 121.934 120.400 0.155 0.000 2.740 267 D HA -0.167 4.472 4.640 -0.001 0.000 0.231 267 D C -0.988 175.364 176.300 0.087 0.000 1.194 267 D CA 0.963 55.037 54.000 0.123 0.000 0.673 267 D CB -0.826 40.043 40.800 0.114 0.000 0.995 267 D HN 0.449 nan 8.370 nan 0.000 0.411 268 S N -0.743 115.003 115.700 0.076 0.000 2.525 268 S HA 0.625 5.094 4.470 -0.001 0.000 0.278 268 S C 0.759 175.383 174.600 0.040 0.000 1.234 268 S CA 0.082 58.316 58.200 0.057 0.000 1.058 268 S CB 1.486 64.716 63.200 0.051 0.000 0.983 268 S HN 0.327 nan 8.310 nan 0.000 0.495 269 A N 4.119 126.959 122.820 0.033 0.000 2.545 269 A HA 0.380 4.699 4.320 -0.001 0.000 0.277 269 A C 0.431 178.026 177.584 0.018 0.000 1.301 269 A CA -0.368 51.683 52.037 0.023 0.000 0.935 269 A CB 0.055 19.067 19.000 0.020 0.000 1.093 269 A HN 0.740 nan 8.150 nan 0.000 0.519 270 E N 0.713 120.924 120.200 0.019 0.000 2.254 270 E HA 0.368 4.717 4.350 -0.001 0.000 0.261 270 E C 0.364 176.970 176.600 0.009 0.000 1.051 270 E CA -0.138 56.271 56.400 0.014 0.000 0.902 270 E CB 1.233 30.942 29.700 0.015 0.000 1.168 270 E HN 0.401 nan 8.360 nan 0.000 0.423 271 S N -0.335 115.368 115.700 0.005 0.000 2.584 271 S HA 0.070 4.539 4.470 -0.001 0.000 0.270 271 S C 1.149 175.747 174.600 -0.003 0.000 1.346 271 S CA -0.253 57.947 58.200 0.000 0.000 1.018 271 S CB 0.992 64.191 63.200 -0.002 0.000 0.899 271 S HN 0.369 nan 8.310 nan 0.000 0.542 272 S N 1.006 116.701 115.700 -0.008 0.000 2.370 272 S HA -0.161 4.309 4.470 -0.001 0.000 0.226 272 S C 1.963 176.553 174.600 -0.017 0.000 1.033 272 S CA 1.361 59.552 58.200 -0.015 0.000 1.011 272 S CB -0.582 62.605 63.200 -0.022 0.000 0.852 272 S HN 0.787 nan 8.310 nan 0.000 0.457 273 R N 0.777 121.268 120.500 -0.015 0.000 2.081 273 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 273 R C 2.039 178.331 176.300 -0.013 0.000 1.131 273 R CA 1.832 57.922 56.100 -0.016 0.000 0.960 273 R CB -0.691 29.602 30.300 -0.013 0.000 0.856 273 R HN 0.320 nan 8.270 nan 0.000 0.436 274 T N 1.372 115.922 114.554 -0.008 0.000 2.821 274 T HA -0.054 4.295 4.350 -0.001 0.000 0.267 274 T C 1.475 176.172 174.700 -0.004 0.000 1.046 274 T CA 1.314 63.411 62.100 -0.004 0.000 1.139 274 T CB -0.251 68.618 68.868 0.002 0.000 0.871 274 T HN 0.354 nan 8.240 nan 0.000 0.454 275 N N 1.349 120.046 118.700 -0.005 0.000 2.120 275 N HA -0.081 4.658 4.740 -0.001 0.000 0.188 275 N C 1.887 177.387 175.510 -0.016 0.000 1.024 275 N CA 1.101 54.148 53.050 -0.004 0.000 0.852 275 N CB -0.238 38.246 38.487 -0.005 0.000 1.003 275 N HN 0.578 nan 8.380 nan 0.000 0.424 276 E N 0.572 120.757 120.200 -0.024 0.000 2.107 276 E HA -0.001 4.348 4.350 -0.001 0.000 0.191 276 E C 1.890 178.471 176.600 -0.032 0.000 0.982 276 E CA 0.793 57.173 56.400 -0.035 0.000 0.809 276 E CB -0.052 29.625 29.700 -0.039 0.000 0.756 276 E HN 0.332 nan 8.360 nan 0.000 0.459 277 A N 1.325 124.131 122.820 -0.023 0.000 1.972 277 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 277 A C 2.144 179.719 177.584 -0.015 0.000 1.169 277 A CA 0.879 52.904 52.037 -0.019 0.000 0.635 277 A CB -0.528 18.464 19.000 -0.013 0.000 0.810 277 A HN 0.128 nan 8.150 nan 0.000 0.446 278 I N -0.300 120.264 120.570 -0.010 0.000 2.179 278 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 278 I C 2.287 178.397 176.117 -0.012 0.000 1.088 278 I CA 1.419 62.715 61.300 -0.005 0.000 1.357 278 I CB -0.299 37.703 38.000 0.004 0.000 1.051 278 I HN 0.327 nan 8.210 nan 0.000 0.409 279 I N 0.605 121.161 120.570 -0.023 0.000 2.179 279 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 279 I C 2.817 178.912 176.117 -0.036 0.000 1.088 279 I CA 1.341 62.620 61.300 -0.034 0.000 1.357 279 I CB -0.565 37.402 38.000 -0.054 0.000 1.051 279 I HN 0.174 nan 8.210 nan 0.000 0.409 280 A N 0.303 123.099 122.820 -0.041 0.000 1.908 280 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 280 A C 2.270 179.839 177.584 -0.026 0.000 1.181 280 A CA 1.681 53.691 52.037 -0.046 0.000 0.627 280 A CB -0.648 18.324 19.000 -0.048 0.000 0.818 280 A HN 0.493 nan 8.150 nan 0.000 0.445 281 Q N -0.667 119.125 119.800 -0.013 0.000 2.119 281 Q HA -0.084 4.256 4.340 -0.001 0.000 0.201 281 Q C 2.141 178.148 176.000 0.011 0.000 0.972 281 Q CA 1.459 57.263 55.803 0.001 0.000 0.847 281 Q CB -0.286 28.454 28.738 0.003 0.000 0.903 281 Q HN 0.505 nan 8.270 nan 0.000 0.433 282 V N 0.928 120.845 119.914 0.005 0.000 2.358 282 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 282 V C 2.265 178.375 176.094 0.027 0.000 1.047 282 V CA 1.800 64.106 62.300 0.010 0.000 1.035 282 V CB -0.897 30.927 31.823 0.002 0.000 0.658 282 V HN 0.381 nan 8.190 nan 0.000 0.452 283 A N -0.589 122.242 122.820 0.017 0.000 1.877 283 A HA -0.320 3.999 4.320 -0.001 0.000 0.216 283 A C 2.270 179.896 177.584 0.070 0.000 1.186 283 A CA 2.193 54.250 52.037 0.032 0.000 0.620 283 A CB -0.591 18.399 19.000 -0.016 0.000 0.822 283 A HN 0.610 nan 8.150 nan 0.000 0.443 284 Q N -0.791 119.035 119.800 0.043 0.000 2.084 284 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 284 Q C 1.951 178.040 176.000 0.148 0.000 0.978 284 Q CA 2.073 57.925 55.803 0.082 0.000 0.844 284 Q CB -0.323 28.438 28.738 0.038 0.000 0.898 284 Q HN 0.584 nan 8.270 nan 0.000 0.426 285 T N 0.620 115.237 114.554 0.104 0.000 2.746 285 T HA -0.103 4.247 4.350 -0.001 0.000 0.267 285 T C 1.786 176.577 174.700 0.151 0.000 1.039 285 T CA 1.254 63.420 62.100 0.110 0.000 1.142 285 T CB -0.347 68.556 68.868 0.057 0.000 0.866 285 T HN 0.481 nan 8.240 nan 0.000 0.444 286 A N 0.342 123.243 122.820 0.135 0.000 1.930 286 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 286 A C 2.085 179.811 177.584 0.236 0.000 1.175 286 A CA 1.363 53.493 52.037 0.155 0.000 0.627 286 A CB -0.950 18.121 19.000 0.118 0.000 0.815 286 A HN 0.578 nan 8.150 nan 0.000 0.443 287 Y N 0.344 120.704 120.300 0.100 0.000 2.145 287 Y HA -0.229 4.320 4.550 -0.001 0.000 0.286 287 Y C 2.614 178.572 175.900 0.097 0.000 1.145 287 Y CA 2.248 60.401 58.100 0.089 0.000 1.148 287 Y CB -0.188 38.306 38.460 0.056 0.000 0.981 287 Y HN 0.287 nan 8.280 nan 0.000 0.507 288 Q N -0.606 119.316 119.800 0.203 0.000 2.135 288 Q HA -0.232 4.107 4.340 -0.001 0.000 0.204 288 Q C 2.270 178.303 176.000 0.056 0.000 0.981 288 Q CA 1.810 57.672 55.803 0.098 0.000 0.856 288 Q CB -0.924 27.903 28.738 0.147 0.000 0.902 288 Q HN 0.604 nan 8.270 nan 0.000 0.425 289 F N 2.054 121.998 119.950 -0.009 0.000 2.171 289 F HA -0.178 4.348 4.527 -0.001 0.000 0.300 289 F C 2.061 177.834 175.800 -0.046 0.000 1.090 289 F CA 1.215 59.205 58.000 -0.016 0.000 1.293 289 F CB 0.227 39.232 39.000 0.007 0.000 1.013 289 F HN 0.027 nan 8.300 nan 0.000 0.486 290 E N 0.389 120.612 120.200 0.038 0.000 2.106 290 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 290 E C 2.444 178.928 176.600 -0.193 0.000 0.984 290 E CA 1.050 57.405 56.400 -0.074 0.000 0.806 290 E CB -0.576 29.082 29.700 -0.069 0.000 0.750 290 E HN 0.453 nan 8.360 nan 0.000 0.458 291 L N 0.795 121.871 121.223 -0.244 0.000 2.093 291 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 291 L C 2.661 179.422 176.870 -0.182 0.000 1.085 291 L CA 1.136 55.844 54.840 -0.220 0.000 0.755 291 L CB -0.438 41.492 42.059 -0.216 0.000 0.904 291 L HN 0.090 nan 8.230 nan 0.000 0.435 292 K N 0.962 121.231 120.400 -0.219 0.000 2.063 292 K HA -0.220 4.099 4.320 -0.001 0.000 0.208 292 K C 2.101 178.543 176.600 -0.263 0.000 1.048 292 K CA 1.539 57.677 56.287 -0.247 0.000 0.928 292 K CB 0.056 32.345 32.500 -0.352 0.000 0.713 292 K HN 0.223 nan 8.250 nan 0.000 0.442 293 K N 0.541 120.749 120.400 -0.321 0.000 2.057 293 K HA -0.096 4.224 4.320 -0.001 0.000 0.207 293 K C 2.183 178.699 176.600 -0.139 0.000 1.049 293 K CA 1.415 57.564 56.287 -0.230 0.000 0.931 293 K CB -0.137 32.245 32.500 -0.197 0.000 0.714 293 K HN 0.187 nan 8.250 nan 0.000 0.440 294 L N 0.709 121.855 121.223 -0.129 0.000 2.131 294 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 294 L C 2.403 179.223 176.870 -0.083 0.000 1.092 294 L CA 0.893 55.678 54.840 -0.093 0.000 0.759 294 L CB -0.398 41.605 42.059 -0.093 0.000 0.903 294 L HN 0.126 nan 8.230 nan 0.000 0.435 295 S N -0.119 115.523 115.700 -0.096 0.000 2.356 295 S HA -0.147 4.322 4.470 -0.001 0.000 0.223 295 S C 2.078 176.637 174.600 -0.068 0.000 1.032 295 S CA 1.274 59.428 58.200 -0.077 0.000 1.005 295 S CB -0.168 62.984 63.200 -0.081 0.000 0.867 295 S HN 0.505 nan 8.310 nan 0.000 0.449 296 A N 2.171 124.941 122.820 -0.082 0.000 1.824 296 A HA 0.410 4.729 4.320 -0.001 0.000 0.215 296 A C 1.529 179.080 177.584 -0.054 0.000 1.244 296 A CA 1.291 53.287 52.037 -0.067 0.000 0.604 296 A CB -1.424 17.528 19.000 -0.080 0.000 0.900 296 A HN 0.543 nan 8.150 nan 0.000 0.455 297 L N 0.000 121.189 121.223 -0.057 0.000 2.949 297 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 297 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 297 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502