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 2pzy_1_D DATA FIRST_RESID 43 DATA SEQUENCE FPQFHVKSGL QIKKNAIIDD YKVTSQVLGL GINGKVLQIF NKRTQEKFAL DATA SEQUENCE KMLQDCPKAR REVELHWRAS QCPHIVRIVD VYENLYAGRK CLLIVMECLD DATA SEQUENCE GGELFSRIQD RXXXXFTERE ASEIMKSIGE AIQYLHSINI AHRDVKPENL DATA SEQUENCE LYTSKRPNAI LKLTDFGFAK ETTXXXXXXX XCYTPYYVAP EVLGPEKYDK DATA SEQUENCE SCDMWSLGVI MYILLCGYPP FYSNHGLAIS PGMKTRIRMG QYEFPNPEWS DATA SEQUENCE EVSEEVKMLI RNLLKTEPTQ RMTITEFMNH PWIMQSTKVP QTPLHTSRVL 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 43 F HA 0.000 nan 4.527 nan 0.000 0.279 43 F C 0.000 175.886 175.800 0.144 0.000 0.967 43 F CA 0.000 58.058 58.000 0.097 0.000 1.383 43 F CB 0.000 39.046 39.000 0.077 0.000 1.145 44 P HA 0.051 nan 4.420 nan 0.000 0.235 44 P C -0.098 176.986 177.300 -0.359 0.000 1.720 44 P CA 0.319 63.254 63.100 -0.274 0.000 1.003 44 P CB 0.242 31.866 31.700 -0.126 0.000 1.968 45 Q N 0.099 119.858 119.800 -0.069 0.000 2.585 45 Q HA -0.133 4.207 4.340 0.001 0.000 0.219 45 Q C 0.933 177.032 176.000 0.166 0.000 0.984 45 Q CA 0.978 56.891 55.803 0.182 0.000 0.915 45 Q CB -0.561 28.346 28.738 0.283 0.000 0.967 45 Q HN 0.557 nan 8.270 nan 0.000 0.530 46 F N -3.101 116.761 119.950 -0.146 0.000 2.692 46 F HA 0.209 4.737 4.527 0.000 0.000 0.303 46 F C 0.907 176.573 175.800 -0.224 0.000 1.114 46 F CA -0.030 57.872 58.000 -0.163 0.000 1.361 46 F CB 0.031 38.908 39.000 -0.205 0.000 1.063 46 F HN 0.001 nan 8.300 nan 0.000 0.550 47 H N 0.104 118.885 119.070 -0.483 0.000 2.652 47 H HA 0.408 4.964 4.556 0.000 0.000 0.274 47 H C -0.227 175.016 175.328 -0.142 0.000 1.021 47 H CA 0.085 55.873 56.048 -0.433 0.000 1.187 47 H CB 0.634 30.105 29.762 -0.484 0.000 1.505 47 H HN 0.100 nan 8.280 nan 0.000 0.530 48 V N 2.560 122.514 119.914 0.068 0.000 2.304 48 V HA 0.180 4.300 4.120 0.001 0.000 0.269 48 V C 0.502 176.649 176.094 0.088 0.000 1.036 48 V CA -0.653 61.723 62.300 0.127 0.000 0.840 48 V CB 1.706 33.661 31.823 0.219 0.000 1.036 48 V HN 0.099 nan 8.190 nan 0.000 0.466 49 K N 2.799 123.240 120.400 0.068 0.000 2.166 49 K HA 0.529 4.850 4.320 0.001 0.000 0.245 49 K C 0.201 176.863 176.600 0.103 0.000 0.967 49 K CA -0.425 55.895 56.287 0.056 0.000 0.863 49 K CB 1.856 34.352 32.500 -0.007 0.000 1.107 49 K HN 0.562 nan 8.250 nan 0.000 0.436 50 S N 0.931 116.712 115.700 0.136 0.000 2.549 50 S HA 0.252 4.722 4.470 0.001 0.000 0.283 50 S C 0.367 175.169 174.600 0.338 0.000 1.320 50 S CA -0.192 58.125 58.200 0.195 0.000 1.058 50 S CB 0.213 63.528 63.200 0.192 0.000 0.882 50 S HN 0.704 nan 8.310 nan 0.000 0.498 51 G N 2.380 111.338 108.800 0.263 0.000 2.588 51 G HA2 0.403 4.363 3.960 0.001 0.000 0.278 51 G HA3 0.403 4.363 3.960 0.001 0.000 0.278 51 G C -0.637 174.365 174.900 0.171 0.000 1.307 51 G CA -0.703 44.592 45.100 0.325 0.000 1.016 51 G HN 0.702 nan 8.290 nan 0.000 0.503 52 L N -0.077 121.061 121.223 -0.140 0.000 2.268 52 L HA 0.443 4.784 4.340 0.001 0.000 0.289 52 L C 0.058 176.644 176.870 -0.472 0.000 1.064 52 L CA -0.429 53.912 54.840 -0.831 0.000 0.824 52 L CB 0.916 42.353 42.059 -1.036 0.000 1.202 52 L HN 0.461 nan 8.230 nan 0.000 0.433 53 Q N 4.406 123.943 119.800 -0.439 0.000 2.340 53 Q HA 0.501 4.841 4.340 0.001 0.000 0.259 53 Q C -0.430 175.366 176.000 -0.340 0.000 0.964 53 Q CA -0.243 55.384 55.803 -0.294 0.000 0.900 53 Q CB 0.910 29.531 28.738 -0.195 0.000 1.228 53 Q HN 0.712 nan 8.270 nan 0.000 0.449 54 I N 2.031 122.431 120.570 -0.283 0.000 3.394 54 I HA 0.248 4.418 4.170 0.001 0.000 0.264 54 I C 0.342 176.299 176.117 -0.266 0.000 1.184 54 I CA -0.479 60.651 61.300 -0.283 0.000 0.890 54 I CB 0.567 38.450 38.000 -0.195 0.000 1.619 54 I HN 0.520 nan 8.210 nan 0.000 0.820 55 K N 0.798 121.035 120.400 -0.272 0.000 2.435 55 K HA 0.367 4.687 4.320 0.001 0.000 0.251 55 K C -0.270 176.334 176.600 0.007 0.000 0.954 55 K CA -0.835 55.342 56.287 -0.184 0.000 0.820 55 K CB 2.318 34.583 32.500 -0.393 0.000 1.292 55 K HN 0.259 nan 8.250 nan 0.000 0.436 56 K N 0.299 120.727 120.400 0.047 0.000 2.399 56 K HA 0.038 4.358 4.320 0.001 0.000 0.196 56 K C 0.278 176.938 176.600 0.101 0.000 1.117 56 K CA 0.280 56.610 56.287 0.071 0.000 0.965 56 K CB -0.271 32.245 32.500 0.026 0.000 0.983 56 K HN 0.760 nan 8.250 nan 0.000 0.531 57 N N 1.446 120.211 118.700 0.108 0.000 2.407 57 N HA 0.099 4.840 4.740 0.001 0.000 0.250 57 N C -0.169 175.387 175.510 0.078 0.000 1.236 57 N CA 0.079 53.178 53.050 0.083 0.000 0.879 57 N CB 0.494 39.025 38.487 0.073 0.000 1.088 57 N HN 0.071 nan 8.380 nan 0.000 0.450 58 A N 2.417 125.241 122.820 0.007 0.000 2.565 58 A HA -0.003 4.317 4.320 0.001 0.000 0.237 58 A C 1.222 178.698 177.584 -0.179 0.000 1.053 58 A CA -0.348 51.655 52.037 -0.056 0.000 0.755 58 A CB -0.408 18.572 19.000 -0.033 0.000 0.980 58 A HN 0.963 nan 8.150 nan 0.000 0.506 59 I N 2.532 122.897 120.570 -0.342 0.000 2.676 59 I HA -0.152 4.018 4.170 0.001 0.000 0.259 59 I C 1.781 177.735 176.117 -0.273 0.000 1.194 59 I CA 1.216 62.136 61.300 -0.634 0.000 1.473 59 I CB -0.124 37.451 38.000 -0.708 0.000 1.096 59 I HN 0.804 nan 8.210 nan 0.000 0.443 60 I N -1.841 118.648 120.570 -0.135 0.000 2.756 60 I HA -0.176 3.995 4.170 0.001 0.000 0.262 60 I C 1.473 177.559 176.117 -0.052 0.000 1.225 60 I CA 0.856 62.127 61.300 -0.048 0.000 1.472 60 I CB -0.871 37.120 38.000 -0.016 0.000 1.094 60 I HN 0.110 nan 8.210 nan 0.000 0.454 61 D N 1.988 122.340 120.400 -0.081 0.000 2.117 61 D HA -0.156 4.484 4.640 0.001 0.000 0.198 61 D C 1.762 178.001 176.300 -0.101 0.000 0.982 61 D CA 1.396 55.357 54.000 -0.065 0.000 0.828 61 D CB -0.217 40.554 40.800 -0.049 0.000 0.967 61 D HN 0.465 nan 8.370 nan 0.000 0.464 62 D N -0.931 119.348 120.400 -0.201 0.000 2.197 62 D HA -0.014 4.626 4.640 0.001 0.000 0.212 62 D C 0.508 176.531 176.300 -0.461 0.000 0.963 62 D CA 0.776 54.549 54.000 -0.378 0.000 0.864 62 D CB 0.250 40.720 40.800 -0.550 0.000 1.009 62 D HN 0.215 nan 8.370 nan 0.000 0.479 63 Y N 0.025 120.337 120.300 0.019 0.000 2.730 63 Y HA 0.338 4.889 4.550 0.001 0.000 0.325 63 Y C 0.461 176.388 175.900 0.045 0.000 1.132 63 Y CA -1.268 56.867 58.100 0.059 0.000 1.206 63 Y CB 0.898 39.393 38.460 0.058 0.000 1.390 63 Y HN -0.379 nan 8.280 nan 0.000 0.555 64 K N 0.944 121.522 120.400 0.296 0.000 2.572 64 K HA 0.581 4.901 4.320 0.001 0.000 0.244 64 K C -1.909 174.810 176.600 0.199 0.000 0.965 64 K CA -0.440 55.961 56.287 0.190 0.000 0.943 64 K CB 0.896 33.490 32.500 0.158 0.000 1.154 64 K HN 0.480 nan 8.250 nan 0.000 0.447 65 V N 3.638 123.627 119.914 0.126 0.000 2.585 65 V HA 0.050 4.170 4.120 0.001 0.000 0.296 65 V C 0.887 177.041 176.094 0.100 0.000 1.035 65 V CA 0.045 62.396 62.300 0.085 0.000 1.084 65 V CB 0.771 32.610 31.823 0.027 0.000 0.953 65 V HN 0.944 nan 8.190 nan 0.000 0.483 66 T N 1.241 115.864 114.554 0.114 0.000 2.944 66 T HA 0.318 4.669 4.350 0.001 0.000 0.284 66 T C 0.950 175.684 174.700 0.057 0.000 1.010 66 T CA -0.032 62.138 62.100 0.118 0.000 1.025 66 T CB 1.676 70.674 68.868 0.217 0.000 1.079 66 T HN 0.729 nan 8.240 nan 0.000 0.516 67 S N 0.017 115.748 115.700 0.053 0.000 2.593 67 S HA 0.098 4.569 4.470 0.001 0.000 0.217 67 S C 0.732 175.348 174.600 0.026 0.000 0.966 67 S CA -0.378 57.839 58.200 0.029 0.000 0.914 67 S CB -0.467 62.751 63.200 0.030 0.000 0.776 67 S HN 0.840 nan 8.310 nan 0.000 0.523 68 Q N 2.200 122.024 119.800 0.039 0.000 2.369 68 Q HA 0.313 4.653 4.340 0.001 0.000 0.247 68 Q C -0.929 175.076 176.000 0.009 0.000 1.083 68 Q CA -0.326 55.497 55.803 0.033 0.000 0.905 68 Q CB 0.601 29.374 28.738 0.057 0.000 1.305 68 Q HN 0.200 nan 8.270 nan 0.000 0.465 69 V N 6.597 126.514 119.914 0.005 0.000 2.540 69 V HA -0.107 4.014 4.120 0.001 0.000 0.297 69 V C 1.229 177.321 176.094 -0.003 0.000 1.024 69 V CA 0.552 62.849 62.300 -0.004 0.000 1.105 69 V CB 0.480 32.303 31.823 0.000 0.000 0.938 69 V HN 0.866 nan 8.190 nan 0.000 0.482 70 L N 4.882 126.098 121.223 -0.013 0.000 2.042 70 L HA 0.345 4.686 4.340 0.001 0.000 0.204 70 L C 1.426 178.296 176.870 -0.001 0.000 1.130 70 L CA 1.312 56.146 54.840 -0.010 0.000 0.779 70 L CB -0.613 41.433 42.059 -0.022 0.000 0.918 70 L HN 0.741 nan 8.230 nan 0.000 0.450 71 G N -0.680 108.119 108.800 -0.003 0.000 2.887 71 G HA2 0.672 4.632 3.960 0.001 0.000 0.277 71 G HA3 0.672 4.632 3.960 0.001 0.000 0.277 71 G C -1.215 173.685 174.900 0.001 0.000 1.346 71 G CA -0.585 44.516 45.100 0.003 0.000 1.058 71 G HN 0.065 nan 8.290 nan 0.000 0.535 72 L N 0.790 122.015 121.223 0.002 0.000 2.427 72 L HA 0.564 4.904 4.340 0.001 0.000 0.264 72 L C 0.274 177.140 176.870 -0.007 0.000 0.989 72 L CA -0.666 54.174 54.840 -0.000 0.000 0.865 72 L CB 1.690 43.753 42.059 0.006 0.000 1.209 72 L HN 0.685 nan 8.230 nan 0.000 0.430 73 G N 2.566 111.358 108.800 -0.014 0.000 2.473 73 G HA2 0.682 4.642 3.960 0.001 0.000 0.321 73 G HA3 0.682 4.642 3.960 0.001 0.000 0.321 73 G C -0.205 174.661 174.900 -0.056 0.000 1.200 73 G CA -0.912 44.169 45.100 -0.032 0.000 0.963 73 G HN 0.446 nan 8.290 nan 0.000 0.483 74 I N 1.762 122.259 120.570 -0.122 0.000 3.015 74 I HA -0.215 3.955 4.170 0.001 0.000 0.309 74 I C 0.590 176.651 176.117 -0.093 0.000 1.229 74 I CA 0.507 61.703 61.300 -0.174 0.000 1.430 74 I CB 0.044 37.777 38.000 -0.444 0.000 1.347 74 I HN 0.637 nan 8.210 nan 0.000 0.544 75 N N 3.250 121.925 118.700 -0.042 0.000 2.936 75 N HA -0.143 4.597 4.740 0.001 0.000 0.236 75 N C 0.019 175.527 175.510 -0.002 0.000 0.930 75 N CA 1.361 54.407 53.050 -0.007 0.000 0.966 75 N CB -1.243 37.243 38.487 -0.000 0.000 1.090 75 N HN 0.970 nan 8.380 nan 0.000 0.592 76 G N 0.278 109.071 108.800 -0.011 0.000 2.455 76 G HA2 0.400 4.361 3.960 0.001 0.000 0.298 76 G HA3 0.400 4.361 3.960 0.001 0.000 0.298 76 G C -0.813 174.080 174.900 -0.012 0.000 1.349 76 G CA -0.780 44.315 45.100 -0.009 0.000 1.220 76 G HN 0.270 nan 8.290 nan 0.000 0.598 77 K N 1.490 121.881 120.400 -0.015 0.000 2.368 77 K HA 0.517 4.837 4.320 0.001 0.000 0.282 77 K C -0.043 176.544 176.600 -0.021 0.000 1.035 77 K CA -0.603 55.675 56.287 -0.015 0.000 0.973 77 K CB 1.952 34.443 32.500 -0.015 0.000 0.957 77 K HN 0.123 nan 8.250 nan 0.000 0.474 78 V N 4.585 124.489 119.914 -0.017 0.000 2.686 78 V HA 0.281 4.402 4.120 0.001 0.000 0.295 78 V C 0.210 176.284 176.094 -0.033 0.000 1.057 78 V CA -0.762 61.524 62.300 -0.023 0.000 1.012 78 V CB 0.970 32.785 31.823 -0.013 0.000 1.006 78 V HN 0.623 nan 8.190 nan 0.000 0.477 79 L N 2.751 123.944 121.223 -0.049 0.000 2.362 79 L HA 0.494 4.834 4.340 0.001 0.000 0.271 79 L C -0.241 176.574 176.870 -0.091 0.000 1.002 79 L CA -0.893 53.913 54.840 -0.055 0.000 0.818 79 L CB 1.955 43.983 42.059 -0.053 0.000 1.298 79 L HN 0.589 nan 8.230 nan 0.000 0.420 80 Q N 3.610 123.351 119.800 -0.099 0.000 2.255 80 Q HA 0.348 4.688 4.340 0.001 0.000 0.280 80 Q C -0.895 174.951 176.000 -0.256 0.000 1.068 80 Q CA 0.566 56.243 55.803 -0.211 0.000 0.911 80 Q CB 0.396 29.049 28.738 -0.142 0.000 1.157 80 Q HN 0.481 nan 8.270 nan 0.000 0.380 81 I N -0.053 120.272 120.570 -0.409 0.000 3.074 81 I HA 0.747 4.918 4.170 0.001 0.000 0.310 81 I C -1.375 174.427 176.117 -0.525 0.000 1.153 81 I CA -1.294 59.827 61.300 -0.299 0.000 0.993 81 I CB 1.873 39.791 38.000 -0.138 0.000 1.237 81 I HN 0.395 nan 8.210 nan 0.000 0.443 82 F N 1.486 121.465 119.950 0.048 0.000 2.556 82 F HA 0.460 4.987 4.527 0.001 0.000 0.314 82 F C 0.234 176.188 175.800 0.256 0.000 1.106 82 F CA -0.758 57.295 58.000 0.088 0.000 0.911 82 F CB 1.249 40.282 39.000 0.055 0.000 1.190 82 F HN 0.531 nan 8.300 nan 0.000 0.448 83 N N 2.127 121.129 118.700 0.502 0.000 2.395 83 N HA 0.004 4.744 4.740 0.001 0.000 0.246 83 N C 0.681 176.400 175.510 0.349 0.000 1.246 83 N CA 0.425 53.827 53.050 0.588 0.000 0.879 83 N CB 0.987 39.779 38.487 0.507 0.000 1.098 83 N HN 0.752 nan 8.380 nan 0.000 0.444 84 K N 1.846 122.390 120.400 0.239 0.000 2.099 84 K HA 0.048 4.368 4.320 0.001 0.000 0.203 84 K C 1.811 178.470 176.600 0.098 0.000 1.047 84 K CA 0.156 56.524 56.287 0.134 0.000 0.963 84 K CB 0.091 32.635 32.500 0.073 0.000 0.759 84 K HN 0.408 nan 8.250 nan 0.000 0.451 85 R N 0.791 121.346 120.500 0.091 0.000 2.104 85 R HA -0.098 4.242 4.340 0.001 0.000 0.219 85 R C 2.359 178.712 176.300 0.089 0.000 1.150 85 R CA 2.501 58.645 56.100 0.073 0.000 0.900 85 R CB -1.139 29.198 30.300 0.062 0.000 0.804 85 R HN 0.325 nan 8.270 nan 0.000 0.448 86 T N -1.206 113.417 114.554 0.115 0.000 2.699 86 T HA -0.250 4.100 4.350 0.001 0.000 0.268 86 T C 1.301 176.061 174.700 0.101 0.000 1.036 86 T CA 2.092 64.257 62.100 0.109 0.000 1.147 86 T CB -0.220 68.734 68.868 0.143 0.000 0.862 86 T HN 0.575 nan 8.240 nan 0.000 0.446 87 Q N 0.619 120.502 119.800 0.140 0.000 2.459 87 Q HA -0.175 4.165 4.340 0.001 0.000 0.244 87 Q C -0.354 175.729 176.000 0.138 0.000 0.737 87 Q CA 1.103 56.988 55.803 0.138 0.000 1.243 87 Q CB -2.046 26.739 28.738 0.078 0.000 1.302 87 Q HN 0.963 nan 8.270 nan 0.000 0.740 88 E N 0.898 121.143 120.200 0.076 0.000 2.249 88 E HA 0.364 4.714 4.350 0.001 0.000 0.280 88 E C -0.703 175.774 176.600 -0.205 0.000 1.016 88 E CA -0.729 55.624 56.400 -0.079 0.000 0.830 88 E CB 0.741 30.305 29.700 -0.227 0.000 1.081 88 E HN 0.315 nan 8.360 nan 0.000 0.395 89 K N 3.080 123.357 120.400 -0.204 0.000 2.383 89 K HA 0.215 4.535 4.320 0.001 0.000 0.286 89 K C -1.034 175.241 176.600 -0.542 0.000 1.051 89 K CA -0.110 55.934 56.287 -0.405 0.000 0.974 89 K CB 0.170 32.358 32.500 -0.519 0.000 0.968 89 K HN 0.339 nan 8.250 nan 0.000 0.475 90 F N 1.141 120.926 119.950 -0.274 0.000 2.483 90 F HA 0.498 5.025 4.527 0.000 0.000 0.329 90 F C 0.633 176.251 175.800 -0.303 0.000 1.064 90 F CA -1.056 56.793 58.000 -0.252 0.000 0.986 90 F CB 1.623 40.455 39.000 -0.281 0.000 1.218 90 F HN 0.630 nan 8.300 nan 0.000 0.484 91 A N 1.552 124.375 122.820 0.004 0.000 2.257 91 A HA 0.781 5.101 4.320 0.001 0.000 0.289 91 A C -1.512 176.023 177.584 -0.081 0.000 1.095 91 A CA -0.460 51.537 52.037 -0.067 0.000 0.836 91 A CB 1.144 20.130 19.000 -0.024 0.000 1.111 91 A HN 0.743 nan 8.150 nan 0.000 0.497 92 L N -0.047 121.129 121.223 -0.079 0.000 2.543 92 L HA 0.534 4.874 4.340 0.001 0.000 0.265 92 L C -0.730 176.114 176.870 -0.044 0.000 0.945 92 L CA -0.281 54.516 54.840 -0.071 0.000 0.869 92 L CB 1.718 43.717 42.059 -0.101 0.000 1.294 92 L HN 0.741 nan 8.230 nan 0.000 0.405 93 K N 5.376 125.761 120.400 -0.024 0.000 2.182 93 K HA 0.661 4.981 4.320 0.001 0.000 0.262 93 K C -1.131 175.458 176.600 -0.020 0.000 0.957 93 K CA -0.641 55.636 56.287 -0.016 0.000 0.842 93 K CB 1.299 33.803 32.500 0.007 0.000 1.099 93 K HN 0.809 nan 8.250 nan 0.000 0.438 94 M N 4.861 124.442 119.600 -0.032 0.000 2.363 94 M HA 0.443 4.923 4.480 0.001 0.000 0.343 94 M C -1.013 175.277 176.300 -0.017 0.000 1.165 94 M CA -0.816 54.461 55.300 -0.040 0.000 1.046 94 M CB 1.258 33.803 32.600 -0.091 0.000 1.648 94 M HN 0.470 nan 8.290 nan 0.000 0.452 95 L N 1.594 122.816 121.223 -0.001 0.000 2.472 95 L HA 0.403 4.744 4.340 0.001 0.000 0.260 95 L C -0.639 176.248 176.870 0.028 0.000 0.963 95 L CA -0.750 54.099 54.840 0.015 0.000 0.829 95 L CB 2.395 44.465 42.059 0.019 0.000 1.348 95 L HN 0.607 nan 8.230 nan 0.000 0.408 96 Q N 2.357 122.179 119.800 0.037 0.000 2.307 96 Q HA 0.054 4.394 4.340 0.001 0.000 0.259 96 Q C -0.405 175.619 176.000 0.040 0.000 0.998 96 Q CA -0.494 55.338 55.803 0.048 0.000 0.923 96 Q CB 0.882 29.652 28.738 0.052 0.000 1.196 96 Q HN 0.467 nan 8.270 nan 0.000 0.416 97 D N 3.628 124.052 120.400 0.039 0.000 2.658 97 D HA -0.041 4.599 4.640 0.001 0.000 0.230 97 D C -0.587 175.729 176.300 0.028 0.000 1.118 97 D CA 0.705 54.723 54.000 0.030 0.000 0.848 97 D CB -0.026 40.791 40.800 0.029 0.000 1.160 97 D HN 0.719 nan 8.370 nan 0.000 0.497 98 C N 2.017 121.333 119.300 0.025 0.000 3.132 98 C HA 0.334 4.794 4.460 0.001 0.000 0.336 98 C C -2.089 172.916 174.990 0.026 0.000 1.387 98 C CA -0.912 58.121 59.018 0.025 0.000 1.202 98 C CB 0.596 28.354 27.740 0.030 0.000 1.451 98 C HN 0.338 nan 8.230 nan 0.000 0.433 99 P HA -0.108 nan 4.420 nan 0.000 0.212 99 P C 1.333 178.655 177.300 0.036 0.000 1.178 99 P CA 2.248 65.364 63.100 0.028 0.000 0.915 99 P CB -0.037 31.679 31.700 0.027 0.000 0.788 100 K N -0.176 120.251 120.400 0.045 0.000 2.074 100 K HA -0.109 4.211 4.320 0.001 0.000 0.209 100 K C 2.119 178.751 176.600 0.054 0.000 1.048 100 K CA 1.953 58.276 56.287 0.059 0.000 0.926 100 K CB -1.636 30.906 32.500 0.071 0.000 0.713 100 K HN 0.139 nan 8.250 nan 0.000 0.444 101 A N 1.571 124.417 122.820 0.043 0.000 1.969 101 A HA -0.099 4.221 4.320 0.001 0.000 0.218 101 A C 2.122 179.723 177.584 0.029 0.000 1.169 101 A CA 0.953 53.012 52.037 0.036 0.000 0.635 101 A CB -0.163 18.855 19.000 0.031 0.000 0.810 101 A HN 0.121 nan 8.150 nan 0.000 0.445 102 R N -0.940 119.575 120.500 0.024 0.000 2.193 102 R HA 0.017 4.357 4.340 0.001 0.000 0.213 102 R C 2.149 178.462 176.300 0.021 0.000 1.055 102 R CA 1.064 57.172 56.100 0.013 0.000 0.995 102 R CB -0.344 29.961 30.300 0.008 0.000 0.893 102 R HN 0.484 nan 8.270 nan 0.000 0.459 103 R N 1.550 122.071 120.500 0.036 0.000 2.057 103 R HA -0.101 4.239 4.340 0.001 0.000 0.229 103 R C 2.088 178.422 176.300 0.056 0.000 1.136 103 R CA 1.881 58.008 56.100 0.046 0.000 0.952 103 R CB -0.375 29.959 30.300 0.058 0.000 0.848 103 R HN 0.255 nan 8.270 nan 0.000 0.430 104 E N -0.453 119.792 120.200 0.075 0.000 2.065 104 E HA -0.197 4.153 4.350 0.001 0.000 0.201 104 E C 1.618 178.257 176.600 0.065 0.000 1.016 104 E CA 2.136 58.599 56.400 0.105 0.000 0.818 104 E CB -0.109 29.659 29.700 0.113 0.000 0.749 104 E HN 0.203 nan 8.360 nan 0.000 0.453 105 V N 0.775 120.710 119.914 0.034 0.000 2.720 105 V HA -0.183 3.937 4.120 0.001 0.000 0.256 105 V C 2.212 178.318 176.094 0.021 0.000 1.082 105 V CA 1.919 64.218 62.300 -0.001 0.000 1.101 105 V CB -0.558 31.248 31.823 -0.028 0.000 0.693 105 V HN 0.311 nan 8.190 nan 0.000 0.479 106 E N 0.700 120.917 120.200 0.029 0.000 2.038 106 E HA -0.014 4.337 4.350 0.001 0.000 0.190 106 E C 2.037 178.661 176.600 0.040 0.000 0.967 106 E CA 0.936 57.372 56.400 0.059 0.000 0.816 106 E CB -0.438 29.285 29.700 0.039 0.000 0.784 106 E HN 0.412 nan 8.360 nan 0.000 0.456 107 L N 0.289 121.499 121.223 -0.021 0.000 2.129 107 L HA -0.231 4.110 4.340 0.001 0.000 0.212 107 L C 2.597 179.227 176.870 -0.399 0.000 1.087 107 L CA 1.967 56.743 54.840 -0.107 0.000 0.757 107 L CB -0.689 41.361 42.059 -0.015 0.000 0.896 107 L HN 0.392 nan 8.230 nan 0.000 0.434 108 H N -1.021 117.634 119.070 -0.692 0.000 2.403 108 H HA -0.212 4.344 4.556 0.001 0.000 0.298 108 H C 2.227 177.308 175.328 -0.412 0.000 1.059 108 H CA 1.157 56.523 56.048 -1.138 0.000 1.363 108 H CB 0.011 29.324 29.762 -0.748 0.000 1.410 108 H HN 0.431 nan 8.280 nan 0.000 0.528 109 W N 2.194 123.410 121.300 -0.140 0.000 2.381 109 W HA -0.153 4.507 4.660 0.001 0.000 0.301 109 W C 1.696 178.195 176.519 -0.033 0.000 1.205 109 W CA 0.956 58.251 57.345 -0.083 0.000 1.285 109 W CB -0.112 29.289 29.460 -0.098 0.000 1.133 109 W HN 0.204 nan 8.180 nan 0.000 0.521 110 R N 0.398 120.806 120.500 -0.153 0.000 2.083 110 R HA -0.140 4.200 4.340 0.001 0.000 0.237 110 R C 2.280 178.492 176.300 -0.148 0.000 1.137 110 R CA 1.790 57.770 56.100 -0.199 0.000 0.951 110 R CB -0.890 29.370 30.300 -0.067 0.000 0.851 110 R HN 0.127 nan 8.270 nan 0.000 0.434 111 A N 0.100 122.870 122.820 -0.082 0.000 2.238 111 A HA 0.002 4.323 4.320 0.001 0.000 0.208 111 A C 1.792 179.433 177.584 0.096 0.000 1.177 111 A CA 0.424 52.547 52.037 0.143 0.000 0.804 111 A CB -0.085 19.009 19.000 0.155 0.000 0.823 111 A HN 0.205 nan 8.150 nan 0.000 0.482 112 S N -0.507 115.144 115.700 -0.082 0.000 2.547 112 S HA -0.113 4.357 4.470 0.001 0.000 0.235 112 S C 1.829 176.334 174.600 -0.158 0.000 0.980 112 S CA 0.844 58.990 58.200 -0.090 0.000 0.941 112 S CB -0.400 62.650 63.200 -0.250 0.000 0.763 112 S HN 0.621 nan 8.310 nan 0.000 0.532 113 Q N 0.127 119.835 119.800 -0.153 0.000 2.119 113 Q HA -0.003 4.337 4.340 0.001 0.000 0.201 113 Q C 1.144 176.944 176.000 -0.333 0.000 0.972 113 Q CA 0.500 56.177 55.803 -0.210 0.000 0.847 113 Q CB -0.764 27.907 28.738 -0.111 0.000 0.903 113 Q HN 0.604 nan 8.270 nan 0.000 0.433 114 C N 2.424 121.489 119.300 -0.392 0.000 2.499 114 C HA 0.193 4.653 4.460 0.001 0.000 0.386 114 C C -1.195 173.694 174.990 -0.168 0.000 1.293 114 C CA -1.710 57.073 59.018 -0.391 0.000 1.884 114 C CB 0.330 27.887 27.740 -0.305 0.000 2.509 114 C HN 0.217 nan 8.230 nan 0.000 0.566 115 P HA -0.123 nan 4.420 nan 0.000 0.219 115 P C 1.032 178.176 177.300 -0.260 0.000 1.146 115 P CA 1.571 64.523 63.100 -0.246 0.000 0.808 115 P CB -0.141 31.347 31.700 -0.353 0.000 0.779 116 H N -1.640 117.410 119.070 -0.034 0.000 2.551 116 H HA 0.190 4.746 4.556 0.001 0.000 0.266 116 H C 1.044 176.371 175.328 -0.002 0.000 0.964 116 H CA 0.242 56.278 56.048 -0.020 0.000 1.180 116 H CB -0.008 29.739 29.762 -0.026 0.000 1.408 116 H HN 0.210 nan 8.280 nan 0.000 0.563 117 I N 0.938 121.574 120.570 0.110 0.000 2.499 117 I HA 0.033 4.204 4.170 0.001 0.000 0.296 117 I C 0.411 176.597 176.117 0.114 0.000 0.992 117 I CA -0.607 60.768 61.300 0.124 0.000 1.297 117 I CB 2.347 40.464 38.000 0.196 0.000 1.410 117 I HN -0.203 nan 8.210 nan 0.000 0.507 118 V N 6.794 126.799 119.914 0.151 0.000 2.637 118 V HA 0.132 4.252 4.120 0.001 0.000 0.296 118 V C 0.507 176.773 176.094 0.288 0.000 1.046 118 V CA -0.264 62.148 62.300 0.187 0.000 1.066 118 V CB 0.910 32.851 31.823 0.195 0.000 0.968 118 V HN 0.814 nan 8.190 nan 0.000 0.483 119 R N 6.775 127.381 120.500 0.177 0.000 2.298 119 R HA 0.347 4.688 4.340 0.001 0.000 0.310 119 R C -0.599 175.773 176.300 0.120 0.000 1.068 119 R CA -0.496 55.687 56.100 0.137 0.000 0.957 119 R CB 0.429 30.776 30.300 0.079 0.000 1.003 119 R HN 0.754 nan 8.270 nan 0.000 0.454 120 I N 5.302 125.930 120.570 0.098 0.000 2.452 120 I HA -0.038 4.132 4.170 0.001 0.000 0.287 120 I C 1.181 177.346 176.117 0.080 0.000 1.079 120 I CA -0.295 61.032 61.300 0.046 0.000 1.387 120 I CB 1.641 39.694 38.000 0.088 0.000 1.404 120 I HN 0.572 nan 8.210 nan 0.000 0.522 121 V N 4.337 124.228 119.914 -0.038 0.000 2.725 121 V HA 0.077 4.197 4.120 0.001 0.000 0.247 121 V C 0.293 176.331 176.094 -0.094 0.000 1.058 121 V CA 1.317 63.545 62.300 -0.120 0.000 1.080 121 V CB -0.433 31.142 31.823 -0.414 0.000 0.713 121 V HN 0.781 nan 8.190 nan 0.000 0.465 122 D N -2.255 118.085 120.400 -0.100 0.000 2.720 122 D HA 0.385 5.026 4.640 0.001 0.000 0.239 122 D C -1.549 174.633 176.300 -0.197 0.000 1.218 122 D CA -0.106 53.782 54.000 -0.186 0.000 0.748 122 D CB 2.808 43.497 40.800 -0.184 0.000 1.387 122 D HN -0.156 nan 8.370 nan 0.000 0.438 123 V N 2.084 121.792 119.914 -0.344 0.000 2.680 123 V HA 0.569 4.689 4.120 0.001 0.000 0.309 123 V C -0.990 174.891 176.094 -0.355 0.000 1.052 123 V CA -0.521 61.630 62.300 -0.248 0.000 0.908 123 V CB 1.600 33.272 31.823 -0.252 0.000 1.001 123 V HN 0.446 nan 8.190 nan 0.000 0.431 124 Y N 1.227 121.492 120.300 -0.059 0.000 2.499 124 Y HA 0.465 5.016 4.550 0.000 0.000 0.347 124 Y C 0.461 176.340 175.900 -0.034 0.000 0.987 124 Y CA -0.698 57.379 58.100 -0.040 0.000 1.044 124 Y CB 2.158 40.614 38.460 -0.006 0.000 1.245 124 Y HN 0.629 nan 8.280 nan 0.000 0.461 125 E N 2.331 122.611 120.200 0.133 0.000 3.269 125 E HA 0.221 4.571 4.350 0.001 0.000 0.221 125 E C -0.911 175.739 176.600 0.084 0.000 1.113 125 E CA -0.134 56.311 56.400 0.075 0.000 1.385 125 E CB -0.136 29.579 29.700 0.025 0.000 1.345 125 E HN 0.800 nan 8.360 nan 0.000 0.435 126 N N 0.352 119.115 118.700 0.105 0.000 2.326 126 N HA 0.091 4.832 4.740 0.001 0.000 0.239 126 N C -0.771 174.783 175.510 0.073 0.000 1.301 126 N CA -0.290 52.805 53.050 0.076 0.000 0.909 126 N CB 0.653 39.168 38.487 0.047 0.000 1.156 126 N HN 0.142 nan 8.380 nan 0.000 0.462 127 L N 2.061 123.324 121.223 0.067 0.000 2.272 127 L HA 0.232 4.572 4.340 0.001 0.000 0.289 127 L C -1.168 175.771 176.870 0.115 0.000 1.032 127 L CA -0.310 54.571 54.840 0.070 0.000 0.810 127 L CB 0.341 42.420 42.059 0.033 0.000 1.205 127 L HN 0.443 nan 8.230 nan 0.000 0.422 128 Y N 5.313 125.615 120.300 0.003 0.000 2.478 128 Y HA 0.566 5.116 4.550 0.001 0.000 0.329 128 Y C 0.545 176.447 175.900 0.004 0.000 0.967 128 Y CA -0.863 57.238 58.100 0.002 0.000 1.255 128 Y CB 0.755 39.217 38.460 0.003 0.000 1.103 128 Y HN 0.797 nan 8.280 nan 0.000 0.497 129 A N 4.211 126.756 122.820 -0.458 0.000 2.475 129 A HA 0.000 4.321 4.320 0.001 0.000 0.295 129 A C 1.509 178.974 177.584 -0.198 0.000 1.457 129 A CA 1.200 52.998 52.037 -0.397 0.000 0.734 129 A CB -2.059 16.562 19.000 -0.630 0.000 1.118 129 A HN 2.425 nan 8.150 nan 0.000 0.400 130 G N -0.681 108.057 108.800 -0.105 0.000 2.337 130 G HA2 -0.313 3.647 3.960 0.001 0.000 0.290 130 G HA3 -0.313 3.647 3.960 0.001 0.000 0.290 130 G C 0.227 175.107 174.900 -0.033 0.000 1.003 130 G CA 1.423 46.491 45.100 -0.053 0.000 0.825 130 G HN 1.801 nan 8.290 nan 0.000 0.509 131 R N -0.281 120.205 120.500 -0.023 0.000 2.288 131 R HA 0.487 4.827 4.340 0.001 0.000 0.326 131 R C 0.181 176.514 176.300 0.054 0.000 0.959 131 R CA -0.964 55.149 56.100 0.020 0.000 0.834 131 R CB 0.503 30.827 30.300 0.040 0.000 1.157 131 R HN 0.033 nan 8.270 nan 0.000 0.470 132 K N 4.096 124.520 120.400 0.041 0.000 2.416 132 K HA 0.097 4.417 4.320 0.001 0.000 0.283 132 K C -1.089 175.544 176.600 0.056 0.000 1.037 132 K CA 0.125 56.439 56.287 0.045 0.000 0.995 132 K CB 0.168 32.686 32.500 0.029 0.000 0.938 132 K HN 0.706 nan 8.250 nan 0.000 0.475 133 C N 3.128 122.467 119.300 0.065 0.000 3.284 133 C HA 0.524 4.984 4.460 0.001 0.000 0.338 133 C C -1.262 173.761 174.990 0.056 0.000 1.237 133 C CA -1.517 57.538 59.018 0.061 0.000 1.276 133 C CB 0.332 28.120 27.740 0.080 0.000 1.601 133 C HN 0.496 nan 8.230 nan 0.000 0.494 134 L N 2.072 123.320 121.223 0.042 0.000 2.334 134 L HA 0.623 4.963 4.340 0.001 0.000 0.277 134 L C -0.158 176.738 176.870 0.044 0.000 1.075 134 L CA -0.089 54.775 54.840 0.040 0.000 0.804 134 L CB 1.217 43.286 42.059 0.017 0.000 1.174 134 L HN 0.767 nan 8.230 nan 0.000 0.438 135 L N 5.056 126.326 121.223 0.078 0.000 2.377 135 L HA 0.490 4.831 4.340 0.001 0.000 0.270 135 L C -0.313 176.620 176.870 0.106 0.000 0.991 135 L CA -0.362 54.528 54.840 0.084 0.000 0.851 135 L CB 1.814 43.932 42.059 0.099 0.000 1.218 135 L HN 0.419 nan 8.230 nan 0.000 0.420 136 I N 3.695 124.286 120.570 0.035 0.000 2.337 136 I HA 0.199 4.369 4.170 0.001 0.000 0.291 136 I C 0.257 176.372 176.117 -0.004 0.000 1.046 136 I CA -0.514 60.783 61.300 -0.006 0.000 1.324 136 I CB 1.376 39.344 38.000 -0.053 0.000 1.409 136 I HN 0.237 nan 8.210 nan 0.000 0.494 137 V N 7.647 127.563 119.914 0.004 0.000 2.649 137 V HA 0.398 4.518 4.120 0.001 0.000 0.292 137 V C 0.252 176.293 176.094 -0.089 0.000 1.055 137 V CA -0.199 62.062 62.300 -0.064 0.000 1.023 137 V CB 1.245 33.032 31.823 -0.060 0.000 0.992 137 V HN 0.682 nan 8.190 nan 0.000 0.480 138 M N 2.895 122.453 119.600 -0.070 0.000 2.470 138 M HA 0.365 4.845 4.480 0.001 0.000 0.285 138 M C -0.334 176.036 176.300 0.118 0.000 1.213 138 M CA -0.517 54.789 55.300 0.010 0.000 0.901 138 M CB 2.554 35.181 32.600 0.046 0.000 1.718 138 M HN 0.852 nan 8.290 nan 0.000 0.469 139 E N 1.020 121.321 120.200 0.170 0.000 2.442 139 E HA 0.061 4.412 4.350 0.001 0.000 0.262 139 E C -0.909 175.790 176.600 0.165 0.000 1.004 139 E CA -0.274 56.293 56.400 0.279 0.000 0.928 139 E CB 1.027 30.846 29.700 0.199 0.000 0.937 139 E HN 0.661 nan 8.360 nan 0.000 0.446 140 C N 5.167 124.536 119.300 0.114 0.000 2.499 140 C HA 0.246 4.706 4.460 0.001 0.000 0.386 140 C C 0.435 175.439 174.990 0.023 0.000 1.293 140 C CA -0.488 58.542 59.018 0.021 0.000 1.884 140 C CB -1.190 26.508 27.740 -0.070 0.000 2.509 140 C HN 0.719 nan 8.230 nan 0.000 0.566 141 L N 6.235 127.475 121.223 0.028 0.000 2.603 141 L HA 0.264 4.604 4.340 0.001 0.000 0.242 141 L C 0.570 177.464 176.870 0.039 0.000 1.169 141 L CA -0.128 54.737 54.840 0.042 0.000 1.029 141 L CB 0.114 42.201 42.059 0.046 0.000 1.361 141 L HN 0.761 nan 8.230 nan 0.000 0.439 142 D N -0.886 119.530 120.400 0.027 0.000 2.338 142 D HA -0.058 4.583 4.640 0.001 0.000 0.239 142 D C 1.659 177.987 176.300 0.047 0.000 1.095 142 D CA 0.184 54.199 54.000 0.024 0.000 0.888 142 D CB 0.280 41.082 40.800 0.004 0.000 0.899 142 D HN 0.378 nan 8.370 nan 0.000 0.525 143 G N -0.495 108.355 108.800 0.083 0.000 2.920 143 G HA2 0.384 4.344 3.960 0.001 0.000 0.208 143 G HA3 0.384 4.344 3.960 0.001 0.000 0.208 143 G C 0.902 175.899 174.900 0.161 0.000 1.159 143 G CA -0.160 45.013 45.100 0.122 0.000 0.784 143 G HN 0.696 nan 8.290 nan 0.000 0.535 144 G N -0.281 108.592 108.800 0.121 0.000 2.758 144 G HA2 -0.170 3.790 3.960 0.001 0.000 0.686 144 G HA3 -0.170 3.790 3.960 0.001 0.000 0.686 144 G C -0.228 174.745 174.900 0.121 0.000 1.389 144 G CA -0.472 44.693 45.100 0.109 0.000 0.845 144 G HN 0.426 nan 8.290 nan 0.000 0.572 145 E N -0.555 119.688 120.200 0.071 0.000 2.428 145 E HA 0.238 4.589 4.350 0.001 0.000 0.257 145 E C 1.541 178.163 176.600 0.036 0.000 1.197 145 E CA -0.130 56.282 56.400 0.020 0.000 0.974 145 E CB 0.755 30.470 29.700 0.025 0.000 0.976 145 E HN 0.519 nan 8.360 nan 0.000 0.463 146 L N 1.069 122.225 121.223 -0.113 0.000 1.993 146 L HA -0.100 4.241 4.340 0.001 0.000 0.206 146 L C 1.752 178.611 176.870 -0.019 0.000 1.074 146 L CA 1.684 56.426 54.840 -0.162 0.000 0.746 146 L CB -0.460 41.298 42.059 -0.502 0.000 0.896 146 L HN 0.617 nan 8.230 nan 0.000 0.435 147 F N -0.852 119.099 119.950 0.002 0.000 2.722 147 F HA -0.110 4.418 4.527 0.001 0.000 0.298 147 F C 2.601 178.399 175.800 -0.004 0.000 1.175 147 F CA 0.582 58.566 58.000 -0.026 0.000 1.462 147 F CB -0.188 38.785 39.000 -0.045 0.000 1.111 147 F HN 0.282 nan 8.300 nan 0.000 0.592 148 S N 0.629 116.437 115.700 0.179 0.000 2.362 148 S HA -0.147 4.324 4.470 0.001 0.000 0.221 148 S C 2.272 176.941 174.600 0.114 0.000 1.032 148 S CA 0.832 59.106 58.200 0.125 0.000 0.973 148 S CB -0.113 63.146 63.200 0.098 0.000 0.849 148 S HN 0.405 nan 8.310 nan 0.000 0.465 149 R N -0.148 120.435 120.500 0.138 0.000 2.073 149 R HA 0.041 4.382 4.340 0.001 0.000 0.229 149 R C 2.042 178.407 176.300 0.109 0.000 1.120 149 R CA 1.349 57.516 56.100 0.111 0.000 0.967 149 R CB -0.497 29.869 30.300 0.110 0.000 0.862 149 R HN 0.426 nan 8.270 nan 0.000 0.436 150 I N 2.049 122.707 120.570 0.146 0.000 2.530 150 I HA -0.267 3.904 4.170 0.001 0.000 0.257 150 I C 2.490 178.641 176.117 0.057 0.000 1.179 150 I CA 1.345 62.719 61.300 0.124 0.000 1.440 150 I CB -0.518 37.504 38.000 0.037 0.000 1.087 150 I HN 0.376 nan 8.210 nan 0.000 0.440 151 Q N 0.270 120.102 119.800 0.054 0.000 2.079 151 Q HA -0.165 4.175 4.340 0.001 0.000 0.200 151 Q C 0.128 176.153 176.000 0.041 0.000 0.974 151 Q CA 1.371 57.192 55.803 0.029 0.000 0.840 151 Q CB -0.015 28.743 28.738 0.034 0.000 0.898 151 Q HN 0.382 nan 8.270 nan 0.000 0.430 152 D N 1.725 122.155 120.400 0.050 0.000 2.994 152 D HA 0.072 4.712 4.640 0.001 0.000 0.240 152 D C -0.061 176.266 176.300 0.044 0.000 1.195 152 D CA -0.011 54.013 54.000 0.040 0.000 0.957 152 D CB -0.019 40.801 40.800 0.033 0.000 1.105 152 D HN 0.118 nan 8.370 nan 0.000 0.477 159 T N 1.324 115.638 114.554 -0.399 0.000 2.909 159 T HA 0.297 4.647 4.350 0.001 0.000 0.286 159 T C 0.995 175.538 174.700 -0.263 0.000 1.002 159 T CA 0.159 62.115 62.100 -0.240 0.000 1.074 159 T CB 1.826 70.574 68.868 -0.200 0.000 0.984 159 T HN 0.885 nan 8.240 nan 0.000 0.495 160 E N 2.345 122.516 120.200 -0.049 0.000 2.033 160 E HA -0.309 4.041 4.350 0.001 0.000 0.199 160 E C 2.183 178.817 176.600 0.056 0.000 1.011 160 E CA 1.734 58.190 56.400 0.093 0.000 0.815 160 E CB -0.241 29.558 29.700 0.166 0.000 0.755 160 E HN 0.829 nan 8.360 nan 0.000 0.451 161 R N 0.465 120.945 120.500 -0.034 0.000 2.185 161 R HA -0.232 4.108 4.340 0.001 0.000 0.247 161 R C 2.117 178.289 176.300 -0.214 0.000 1.159 161 R CA 2.029 58.045 56.100 -0.139 0.000 0.988 161 R CB -0.382 29.842 30.300 -0.127 0.000 0.871 161 R HN 0.314 nan 8.270 nan 0.000 0.458 162 E N 0.401 120.435 120.200 -0.277 0.000 2.158 162 E HA -0.048 4.302 4.350 0.001 0.000 0.191 162 E C 1.996 178.425 176.600 -0.285 0.000 0.982 162 E CA 0.945 57.127 56.400 -0.365 0.000 0.823 162 E CB -0.046 29.294 29.700 -0.601 0.000 0.766 162 E HN 0.495 nan 8.360 nan 0.000 0.468 163 A N 0.457 123.167 122.820 -0.183 0.000 1.865 163 A HA -0.238 4.082 4.320 0.001 0.000 0.217 163 A C 2.353 180.028 177.584 0.151 0.000 1.191 163 A CA 1.928 54.147 52.037 0.302 0.000 0.623 163 A CB -1.207 18.150 19.000 0.596 0.000 0.826 163 A HN 0.342 nan 8.150 nan 0.000 0.444 164 S N -0.267 115.366 115.700 -0.112 0.000 2.392 164 S HA -0.280 4.190 4.470 0.001 0.000 0.232 164 S C 1.831 176.223 174.600 -0.347 0.000 1.041 164 S CA 2.059 59.830 58.200 -0.715 0.000 1.026 164 S CB -0.488 61.926 63.200 -1.310 0.000 0.845 164 S HN 0.676 nan 8.310 nan 0.000 0.465 165 E N 0.428 120.504 120.200 -0.206 0.000 2.051 165 E HA -0.106 4.244 4.350 0.001 0.000 0.192 165 E C 2.117 178.694 176.600 -0.037 0.000 0.991 165 E CA 1.547 57.878 56.400 -0.116 0.000 0.799 165 E CB -0.290 29.362 29.700 -0.081 0.000 0.748 165 E HN 0.583 nan 8.360 nan 0.000 0.449 166 I N 0.923 121.513 120.570 0.033 0.000 2.076 166 I HA -0.276 3.894 4.170 0.001 0.000 0.237 166 I C 2.340 178.493 176.117 0.060 0.000 1.059 166 I CA 0.918 62.262 61.300 0.073 0.000 1.317 166 I CB -0.346 37.754 38.000 0.167 0.000 1.037 166 I HN 0.169 nan 8.210 nan 0.000 0.398 167 M N 0.489 120.180 119.600 0.150 0.000 2.521 167 M HA -0.214 4.267 4.480 0.001 0.000 0.260 167 M C 2.051 178.505 176.300 0.257 0.000 1.068 167 M CA 1.505 56.962 55.300 0.262 0.000 1.060 167 M CB -1.299 31.589 32.600 0.479 0.000 1.398 167 M HN 0.278 nan 8.290 nan 0.000 0.473 168 K N -0.103 120.347 120.400 0.084 0.000 2.166 168 K HA -0.050 4.271 4.320 0.001 0.000 0.201 168 K C 2.150 178.724 176.600 -0.043 0.000 1.052 168 K CA 1.185 57.501 56.287 0.048 0.000 0.969 168 K CB 0.282 32.751 32.500 -0.052 0.000 0.761 168 K HN 0.324 nan 8.250 nan 0.000 0.459 169 S N 1.058 116.664 115.700 -0.155 0.000 2.336 169 S HA -0.098 4.372 4.470 0.001 0.000 0.216 169 S C 2.013 176.358 174.600 -0.425 0.000 1.032 169 S CA 0.909 58.826 58.200 -0.471 0.000 0.973 169 S CB -0.761 62.149 63.200 -0.483 0.000 0.888 169 S HN 0.301 nan 8.310 nan 0.000 0.455 170 I N 2.654 123.081 120.570 -0.240 0.000 2.290 170 I HA -0.217 3.953 4.170 0.001 0.000 0.253 170 I C 2.675 178.689 176.117 -0.172 0.000 1.112 170 I CA 1.423 62.612 61.300 -0.186 0.000 1.377 170 I CB -0.942 36.968 38.000 -0.149 0.000 1.060 170 I HN 0.555 nan 8.210 nan 0.000 0.428 171 G N -0.130 108.604 108.800 -0.110 0.000 2.396 171 G HA2 -0.133 3.827 3.960 0.001 0.000 0.214 171 G HA3 -0.133 3.827 3.960 0.001 0.000 0.214 171 G C 1.459 176.324 174.900 -0.059 0.000 1.166 171 G CA 0.159 45.203 45.100 -0.094 0.000 0.793 171 G HN 0.389 nan 8.290 nan 0.000 0.533 172 E N 0.632 120.795 120.200 -0.063 0.000 2.130 172 E HA -0.170 4.180 4.350 0.001 0.000 0.196 172 E C 2.815 179.445 176.600 0.049 0.000 0.998 172 E CA 0.977 57.374 56.400 -0.005 0.000 0.806 172 E CB -0.154 29.523 29.700 -0.039 0.000 0.738 172 E HN 0.432 nan 8.360 nan 0.000 0.459 173 A N 0.855 123.677 122.820 0.004 0.000 1.968 173 A HA -0.099 4.221 4.320 0.001 0.000 0.217 173 A C 2.024 179.644 177.584 0.061 0.000 1.169 173 A CA 0.750 52.840 52.037 0.088 0.000 0.638 173 A CB -0.071 18.962 19.000 0.055 0.000 0.812 173 A HN 0.101 nan 8.150 nan 0.000 0.446 174 I N -0.438 120.087 120.570 -0.076 0.000 2.716 174 I HA -0.099 4.071 4.170 0.001 0.000 0.259 174 I C 2.392 178.323 176.117 -0.310 0.000 1.172 174 I CA 0.979 62.146 61.300 -0.222 0.000 1.478 174 I CB -1.224 36.564 38.000 -0.353 0.000 1.104 174 I HN 0.494 nan 8.210 nan 0.000 0.439 175 Q N -0.022 119.705 119.800 -0.123 0.000 2.119 175 Q HA -0.237 4.103 4.340 0.001 0.000 0.201 175 Q C 2.298 178.342 176.000 0.074 0.000 0.972 175 Q CA 1.502 57.284 55.803 -0.034 0.000 0.847 175 Q CB -0.064 28.707 28.738 0.055 0.000 0.903 175 Q HN 0.437 nan 8.270 nan 0.000 0.433 176 Y N 0.938 121.241 120.300 0.004 0.000 2.163 176 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 176 Y C 1.824 177.767 175.900 0.073 0.000 1.136 176 Y CA 1.366 59.492 58.100 0.043 0.000 1.147 176 Y CB -0.313 38.178 38.460 0.051 0.000 0.987 176 Y HN 0.056 nan 8.280 nan 0.000 0.509 177 L N -0.990 120.257 121.223 0.040 0.000 1.994 177 L HA -0.293 4.048 4.340 0.001 0.000 0.208 177 L C 2.485 179.408 176.870 0.088 0.000 1.071 177 L CA 1.911 56.779 54.840 0.046 0.000 0.745 177 L CB -0.972 41.218 42.059 0.218 0.000 0.892 177 L HN 0.323 nan 8.230 nan 0.000 0.431 178 H N -0.601 118.451 119.070 -0.030 0.000 2.421 178 H HA -0.123 4.433 4.556 0.000 0.000 0.298 178 H C 2.459 177.750 175.328 -0.061 0.000 1.087 178 H CA 1.163 57.194 56.048 -0.028 0.000 1.330 178 H CB 0.100 29.863 29.762 0.001 0.000 1.388 178 H HN 0.446 nan 8.280 nan 0.000 0.526 179 S N 1.121 116.843 115.700 0.037 0.000 2.515 179 S HA -0.044 4.426 4.470 0.001 0.000 0.231 179 S C 1.637 176.162 174.600 -0.125 0.000 0.987 179 S CA 0.632 58.811 58.200 -0.035 0.000 0.936 179 S CB -0.495 62.693 63.200 -0.020 0.000 0.766 179 S HN 0.563 nan 8.310 nan 0.000 0.528 180 I N -2.783 117.672 120.570 -0.192 0.000 3.936 180 I HA 0.443 4.613 4.170 0.001 0.000 0.330 180 I C 0.006 176.063 176.117 -0.099 0.000 1.509 180 I CA -0.515 60.678 61.300 -0.180 0.000 1.126 180 I CB -0.299 37.530 38.000 -0.285 0.000 1.115 180 I HN -0.022 nan 8.210 nan 0.000 0.424 181 N N 1.349 120.012 118.700 -0.063 0.000 2.979 181 N HA -0.128 4.612 4.740 0.001 0.000 0.234 181 N C -0.004 175.486 175.510 -0.034 0.000 0.938 181 N CA 0.769 53.787 53.050 -0.053 0.000 0.961 181 N CB -1.205 37.250 38.487 -0.053 0.000 1.089 181 N HN 0.476 nan 8.380 nan 0.000 0.576 182 I N 1.563 122.132 120.570 -0.001 0.000 2.352 182 I HA 0.341 4.511 4.170 0.001 0.000 0.290 182 I C 0.944 177.121 176.117 0.100 0.000 1.036 182 I CA -0.258 61.076 61.300 0.057 0.000 1.336 182 I CB 1.121 39.178 38.000 0.096 0.000 1.407 182 I HN 0.094 nan 8.210 nan 0.000 0.497 183 A N 5.782 128.639 122.820 0.062 0.000 2.310 183 A HA 0.241 4.561 4.320 0.001 0.000 0.299 183 A C 0.755 178.431 177.584 0.153 0.000 1.147 183 A CA -0.376 51.713 52.037 0.086 0.000 0.818 183 A CB 0.524 19.523 19.000 -0.001 0.000 1.096 183 A HN 0.830 nan 8.150 nan 0.000 0.495 184 H N 1.576 120.700 119.070 0.090 0.000 2.355 184 H HA 0.011 4.567 4.556 0.001 0.000 0.303 184 H C 0.704 176.064 175.328 0.054 0.000 1.061 184 H CA 1.767 57.816 56.048 0.001 0.000 1.368 184 H CB 0.093 29.798 29.762 -0.096 0.000 1.412 184 H HN 0.908 nan 8.280 nan 0.000 0.523 185 R N -0.441 120.235 120.500 0.295 0.000 3.977 185 R HA -0.204 4.136 4.340 0.001 0.000 0.428 185 R C -0.485 176.012 176.300 0.328 0.000 1.079 185 R CA 1.326 57.567 56.100 0.236 0.000 1.269 185 R CB -1.657 28.745 30.300 0.171 0.000 1.856 185 R HN 0.353 nan 8.270 nan 0.000 0.551 186 D N 0.075 120.777 120.400 0.505 0.000 2.992 186 D HA 0.163 4.803 4.640 0.001 0.000 0.372 186 D C -0.775 175.551 176.300 0.044 0.000 1.374 186 D CA -0.131 54.093 54.000 0.373 0.000 0.769 186 D CB 0.828 41.882 40.800 0.424 0.000 1.215 186 D HN -0.027 nan 8.370 nan 0.000 0.473 187 V N 3.189 123.028 119.914 -0.126 0.000 2.229 187 V HA 0.159 4.279 4.120 0.001 0.000 0.245 187 V C 0.413 176.417 176.094 -0.150 0.000 1.243 187 V CA 0.131 62.222 62.300 -0.349 0.000 1.176 187 V CB -0.595 31.059 31.823 -0.282 0.000 1.323 187 V HN 0.213 nan 8.190 nan 0.000 0.499 188 K N 4.802 125.127 120.400 -0.124 0.000 2.318 188 K HA 0.594 4.914 4.320 0.001 0.000 0.249 188 K C -2.318 174.236 176.600 -0.076 0.000 0.942 188 K CA -2.037 54.225 56.287 -0.042 0.000 0.808 188 K CB 2.496 35.012 32.500 0.026 0.000 1.189 188 K HN 0.022 nan 8.250 nan 0.000 0.428 189 P HA -0.265 nan 4.420 nan 0.000 0.218 189 P C 0.564 177.797 177.300 -0.112 0.000 1.146 189 P CA 1.472 64.496 63.100 -0.126 0.000 0.820 189 P CB 0.118 31.828 31.700 0.016 0.000 0.778 190 E N -0.581 119.600 120.200 -0.032 0.000 2.338 190 E HA -0.121 4.230 4.350 0.001 0.000 0.197 190 E C 1.177 177.745 176.600 -0.053 0.000 1.007 190 E CA 0.672 57.058 56.400 -0.023 0.000 0.849 190 E CB -1.017 28.691 29.700 0.012 0.000 0.774 190 E HN 0.307 nan 8.360 nan 0.000 0.506 191 N N 0.483 119.133 118.700 -0.082 0.000 2.353 191 N HA 0.124 4.864 4.740 0.001 0.000 0.185 191 N C 0.007 175.437 175.510 -0.133 0.000 1.098 191 N CA 0.181 53.176 53.050 -0.093 0.000 0.872 191 N CB 0.417 38.840 38.487 -0.106 0.000 0.970 191 N HN 0.177 nan 8.380 nan 0.000 0.467 192 L N 1.527 122.643 121.223 -0.179 0.000 2.272 192 L HA 0.486 4.826 4.340 0.001 0.000 0.289 192 L C -0.419 176.299 176.870 -0.253 0.000 1.032 192 L CA -0.291 54.409 54.840 -0.233 0.000 0.810 192 L CB 1.090 42.965 42.059 -0.306 0.000 1.205 192 L HN -0.232 nan 8.230 nan 0.000 0.422 193 L N 2.228 123.307 121.223 -0.240 0.000 2.415 193 L HA 0.526 4.867 4.340 0.001 0.000 0.256 193 L C -1.229 175.506 176.870 -0.225 0.000 1.010 193 L CA -0.924 53.795 54.840 -0.201 0.000 0.826 193 L CB 2.045 44.067 42.059 -0.061 0.000 1.405 193 L HN 0.254 nan 8.230 nan 0.000 0.410 194 Y N -0.309 119.992 120.300 0.000 0.000 2.320 194 Y HA 0.216 4.766 4.550 0.000 0.000 0.324 194 Y C 1.618 177.524 175.900 0.011 0.000 1.190 194 Y CA -0.128 57.978 58.100 0.010 0.000 1.215 194 Y CB 1.700 40.165 38.460 0.010 0.000 1.221 194 Y HN 0.759 nan 8.280 nan 0.000 0.486 195 T N -1.561 113.109 114.554 0.193 0.000 2.588 195 T HA -0.079 4.271 4.350 0.001 0.000 0.261 195 T C 0.682 175.432 174.700 0.085 0.000 1.069 195 T CA 1.302 63.465 62.100 0.106 0.000 1.172 195 T CB -0.597 68.320 68.868 0.082 0.000 0.863 195 T HN 0.547 nan 8.240 nan 0.000 0.408 196 S N 1.074 116.820 115.700 0.077 0.000 2.726 196 S HA 0.547 5.017 4.470 0.001 0.000 0.308 196 S C 0.553 175.164 174.600 0.020 0.000 1.115 196 S CA -1.119 57.102 58.200 0.036 0.000 0.965 196 S CB 1.806 65.015 63.200 0.014 0.000 1.145 196 S HN 0.481 nan 8.310 nan 0.000 0.532 197 K N 0.098 120.497 120.400 -0.001 0.000 2.551 197 K HA 0.127 4.447 4.320 0.001 0.000 0.192 197 K C 0.293 176.862 176.600 -0.052 0.000 1.027 197 K CA 0.007 56.278 56.287 -0.027 0.000 1.059 197 K CB -0.382 32.110 32.500 -0.012 0.000 0.831 197 K HN 0.462 nan 8.250 nan 0.000 0.508 198 R N 1.816 122.289 120.500 -0.045 0.000 2.827 198 R HA 0.021 4.361 4.340 0.001 0.000 0.269 198 R C -1.191 175.064 176.300 -0.076 0.000 1.048 198 R CA -1.022 55.050 56.100 -0.047 0.000 1.173 198 R CB 0.149 30.431 30.300 -0.029 0.000 1.070 198 R HN 0.023 nan 8.270 nan 0.000 0.498 199 P HA -0.137 nan 4.420 nan 0.000 0.210 199 P C -0.393 176.860 177.300 -0.078 0.000 1.191 199 P CA 1.532 64.590 63.100 -0.070 0.000 0.917 199 P CB -0.110 31.562 31.700 -0.048 0.000 0.778 200 N N 0.455 119.126 118.700 -0.049 0.000 3.115 200 N HA 0.281 5.022 4.740 0.001 0.000 0.305 200 N C 0.164 175.662 175.510 -0.020 0.000 1.305 200 N CA -0.490 52.541 53.050 -0.032 0.000 1.154 200 N CB -0.300 38.176 38.487 -0.018 0.000 1.454 200 N HN 0.254 nan 8.380 nan 0.000 0.551 201 A N 0.794 123.581 122.820 -0.054 0.000 2.386 201 A HA 0.349 4.669 4.320 0.001 0.000 0.248 201 A C 0.148 177.801 177.584 0.115 0.000 1.082 201 A CA -0.435 51.594 52.037 -0.013 0.000 0.789 201 A CB 0.353 19.279 19.000 -0.124 0.000 1.025 201 A HN 0.524 nan 8.150 nan 0.000 0.490 202 I N 1.822 122.509 120.570 0.196 0.000 2.441 202 I HA 0.542 4.712 4.170 0.001 0.000 0.295 202 I C -0.950 175.351 176.117 0.307 0.000 0.994 202 I CA -1.050 60.392 61.300 0.236 0.000 1.144 202 I CB 1.318 39.371 38.000 0.089 0.000 1.314 202 I HN 0.647 nan 8.210 nan 0.000 0.445 203 L N 8.545 129.915 121.223 0.246 0.000 2.312 203 L HA 0.494 4.834 4.340 0.001 0.000 0.281 203 L C -0.918 175.968 176.870 0.027 0.000 1.070 203 L CA 0.296 55.077 54.840 -0.098 0.000 0.805 203 L CB 0.628 42.515 42.059 -0.286 0.000 1.174 203 L HN 0.588 nan 8.230 nan 0.000 0.434 204 K N 4.487 124.848 120.400 -0.065 0.000 2.443 204 K HA 0.576 4.896 4.320 0.001 0.000 0.251 204 K C -1.637 174.929 176.600 -0.056 0.000 0.972 204 K CA -1.047 55.240 56.287 0.001 0.000 0.833 204 K CB 2.401 34.915 32.500 0.024 0.000 1.317 204 K HN 0.434 nan 8.250 nan 0.000 0.441 205 L N 0.691 121.898 121.223 -0.028 0.000 2.334 205 L HA 0.609 4.950 4.340 0.001 0.000 0.272 205 L C -0.689 176.155 176.870 -0.043 0.000 1.020 205 L CA 0.335 55.127 54.840 -0.080 0.000 0.812 205 L CB 1.868 43.858 42.059 -0.115 0.000 1.264 205 L HN 0.896 nan 8.230 nan 0.000 0.439 206 T N -0.642 113.877 114.554 -0.058 0.000 2.792 206 T HA 0.526 4.877 4.350 0.001 0.000 0.303 206 T C -1.120 173.563 174.700 -0.029 0.000 1.310 206 T CA -0.638 61.456 62.100 -0.010 0.000 1.007 206 T CB 1.240 70.132 68.868 0.041 0.000 1.335 206 T HN 0.815 nan 8.240 nan 0.000 0.504 207 D N -0.150 120.262 120.400 0.020 0.000 4.669 207 D HA -0.140 4.500 4.640 0.001 0.000 0.240 207 D C -0.831 175.303 176.300 -0.277 0.000 1.111 207 D CA 0.179 54.169 54.000 -0.017 0.000 1.179 207 D CB -1.023 39.754 40.800 -0.038 0.000 0.750 207 D HN 0.587 nan 8.370 nan 0.000 0.360 208 F N 1.399 121.262 119.950 -0.145 0.000 2.660 208 F HA 0.326 4.853 4.527 0.001 0.000 0.297 208 F C 2.193 177.894 175.800 -0.164 0.000 1.132 208 F CA 0.216 58.073 58.000 -0.239 0.000 1.372 208 F CB 0.425 39.365 39.000 -0.100 0.000 1.003 208 F HN 0.416 nan 8.300 nan 0.000 0.524 209 G N 0.674 109.405 108.800 -0.116 0.000 2.599 209 G HA2 -0.326 3.635 3.960 0.001 0.000 0.219 209 G HA3 -0.326 3.635 3.960 0.001 0.000 0.219 209 G C 1.328 176.182 174.900 -0.078 0.000 1.193 209 G CA 1.191 46.163 45.100 -0.214 0.000 0.778 209 G HN 0.289 nan 8.290 nan 0.000 0.589 210 F N 1.807 121.740 119.950 -0.027 0.000 2.776 210 F HA 0.571 5.099 4.527 0.000 0.000 0.300 210 F C 1.845 177.629 175.800 -0.026 0.000 1.116 210 F CA -0.915 57.078 58.000 -0.013 0.000 1.375 210 F CB -0.678 38.325 39.000 0.006 0.000 1.109 210 F HN 0.208 nan 8.300 nan 0.000 0.585 211 A N 1.740 124.604 122.820 0.074 0.000 2.580 211 A HA 0.181 4.502 4.320 0.001 0.000 0.244 211 A C 0.547 178.210 177.584 0.133 0.000 1.045 211 A CA 0.360 52.450 52.037 0.087 0.000 0.761 211 A CB -0.254 18.893 19.000 0.244 0.000 0.962 211 A HN 0.361 nan 8.150 nan 0.000 0.512 212 K N 2.206 122.668 120.400 0.103 0.000 2.435 212 K HA 0.338 4.659 4.320 0.001 0.000 0.251 212 K C -0.818 175.811 176.600 0.047 0.000 0.954 212 K CA -0.542 55.788 56.287 0.072 0.000 0.820 212 K CB 1.355 33.887 32.500 0.053 0.000 1.292 212 K HN 0.749 nan 8.250 nan 0.000 0.436 213 E N 2.284 122.502 120.200 0.030 0.000 2.129 213 E HA -0.001 4.349 4.350 0.001 0.000 0.283 213 E C 0.572 177.164 176.600 -0.013 0.000 1.080 213 E CA -0.042 56.363 56.400 0.008 0.000 0.867 213 E CB 0.977 30.680 29.700 0.005 0.000 1.056 213 E HN 0.743 nan 8.360 nan 0.000 0.404 214 T N -0.351 114.184 114.554 -0.031 0.000 2.977 214 T HA -0.127 4.223 4.350 0.001 0.000 0.271 214 T C 1.055 175.722 174.700 -0.054 0.000 1.105 214 T CA 1.124 63.192 62.100 -0.054 0.000 1.116 214 T CB -0.217 68.598 68.868 -0.089 0.000 0.878 214 T HN 0.514 nan 8.240 nan 0.000 0.509 225 Y N 0.222 120.523 120.300 0.001 0.000 1.898 225 Y HA 0.520 5.070 4.550 0.001 0.000 0.230 225 Y C -0.310 175.587 175.900 -0.005 0.000 1.649 225 Y CA 1.030 59.133 58.100 0.004 0.000 1.037 225 Y CB 0.003 38.464 38.460 0.001 0.000 4.505 225 Y HN 0.342 nan 8.280 nan 0.000 0.183 226 T N 2.718 116.962 114.554 -0.515 0.000 1.256 226 T HA 0.034 4.384 4.350 0.001 0.000 0.701 226 T C -3.093 171.231 174.700 -0.627 0.000 0.968 226 T CA -0.270 61.497 62.100 -0.555 0.000 3.707 226 T CB -0.649 68.085 68.868 -0.222 0.000 2.124 226 T HN 0.373 nan 8.240 nan 0.000 0.419 227 P HA 0.344 nan 4.420 nan 0.000 0.286 227 P C 0.935 178.018 177.300 -0.362 0.000 1.269 227 P CA -0.740 62.069 63.100 -0.484 0.000 0.787 227 P CB 0.237 31.495 31.700 -0.736 0.000 0.920 228 Y N 1.550 121.799 120.300 -0.084 0.000 2.425 228 Y HA -0.246 4.305 4.550 0.000 0.000 0.285 228 Y C 1.207 177.117 175.900 0.017 0.000 1.170 228 Y CA 0.808 58.902 58.100 -0.010 0.000 1.304 228 Y CB -1.359 37.144 38.460 0.070 0.000 0.972 228 Y HN 0.425 nan 8.280 nan 0.000 0.558 229 Y N -0.949 118.935 120.300 -0.694 0.000 2.485 229 Y HA 0.522 5.073 4.550 0.000 0.000 0.260 229 Y C 0.134 175.869 175.900 -0.274 0.000 1.173 229 Y CA -1.132 56.652 58.100 -0.528 0.000 1.252 229 Y CB -0.611 37.412 38.460 -0.728 0.000 1.123 229 Y HN -0.026 nan 8.280 nan 0.000 0.524 230 V N 2.480 122.054 119.914 -0.566 0.000 2.498 230 V HA 0.732 4.852 4.120 0.001 0.000 0.279 230 V C 0.500 176.469 176.094 -0.209 0.000 1.048 230 V CA -0.707 61.332 62.300 -0.436 0.000 0.967 230 V CB 0.328 31.849 31.823 -0.503 0.000 0.988 230 V HN 0.523 nan 8.190 nan 0.000 0.473 231 A N 8.681 131.419 122.820 -0.136 0.000 2.425 231 A HA 0.463 4.783 4.320 0.001 0.000 0.242 231 A C -1.107 176.427 177.584 -0.083 0.000 1.077 231 A CA -0.609 51.380 52.037 -0.080 0.000 0.781 231 A CB -0.079 18.890 19.000 -0.052 0.000 1.020 231 A HN 0.813 nan 8.150 nan 0.000 0.494 232 P HA -0.121 nan 4.420 nan 0.000 0.222 232 P C 0.549 177.810 177.300 -0.065 0.000 1.147 232 P CA 1.162 64.226 63.100 -0.059 0.000 0.790 232 P CB 0.235 31.912 31.700 -0.039 0.000 0.780 233 E N 0.571 120.735 120.200 -0.061 0.000 1.992 233 E HA -0.144 4.207 4.350 0.001 0.000 0.202 233 E C 2.174 178.732 176.600 -0.070 0.000 1.007 233 E CA 1.393 57.755 56.400 -0.063 0.000 0.857 233 E CB -1.595 28.074 29.700 -0.052 0.000 0.796 233 E HN -0.160 nan 8.360 nan 0.000 0.486 234 V N 1.165 121.036 119.914 -0.072 0.000 2.319 234 V HA -0.380 3.740 4.120 0.001 0.000 0.264 234 V C 2.167 178.210 176.094 -0.086 0.000 1.107 234 V CA 2.054 64.306 62.300 -0.081 0.000 1.101 234 V CB -0.939 30.822 31.823 -0.104 0.000 0.704 234 V HN 0.233 nan 8.190 nan 0.000 0.454 235 L N -0.608 120.559 121.223 -0.094 0.000 1.925 235 L HA 0.129 4.469 4.340 0.001 0.000 0.214 235 L C 1.587 178.415 176.870 -0.070 0.000 1.091 235 L CA 1.569 56.356 54.840 -0.088 0.000 0.768 235 L CB -1.023 40.982 42.059 -0.090 0.000 0.887 235 L HN 0.495 nan 8.230 nan 0.000 0.433 236 G N -1.635 107.124 108.800 -0.069 0.000 2.528 236 G HA2 0.393 4.353 3.960 0.001 0.000 0.289 236 G HA3 0.393 4.353 3.960 0.001 0.000 0.289 236 G C -2.191 172.667 174.900 -0.070 0.000 1.192 236 G CA -0.768 44.293 45.100 -0.065 0.000 0.921 236 G HN 0.080 nan 8.290 nan 0.000 0.512 237 P HA 0.083 nan 4.420 nan 0.000 0.204 237 P C -0.232 177.004 177.300 -0.107 0.000 1.215 237 P CA -0.080 62.974 63.100 -0.077 0.000 0.908 237 P CB 0.045 31.708 31.700 -0.062 0.000 0.738 238 E N -0.680 119.454 120.200 -0.109 0.000 6.936 238 E HA -0.190 4.160 4.350 0.001 0.000 0.409 238 E C -0.073 176.390 176.600 -0.228 0.000 0.654 238 E CA 0.260 56.575 56.400 -0.142 0.000 0.939 238 E CB -0.041 29.581 29.700 -0.131 0.000 0.900 238 E HN 0.167 nan 8.360 nan 0.000 0.312 239 K N 2.545 122.802 120.400 -0.239 0.000 3.502 239 K HA 0.204 4.524 4.320 0.001 0.000 0.163 239 K C 0.922 177.134 176.600 -0.647 0.000 1.142 239 K CA 0.937 56.980 56.287 -0.405 0.000 1.539 239 K CB -0.085 32.340 32.500 -0.125 0.000 2.125 239 K HN 0.526 nan 8.250 nan 0.000 0.491 240 Y N 0.350 120.623 120.300 -0.045 0.000 2.768 240 Y HA 0.276 4.826 4.550 0.001 0.000 0.249 240 Y C 0.446 176.316 175.900 -0.050 0.000 1.146 240 Y CA -0.657 57.417 58.100 -0.043 0.000 1.171 240 Y CB 0.349 38.785 38.460 -0.040 0.000 1.249 240 Y HN 0.279 nan 8.280 nan 0.000 0.567 241 D N 1.390 121.812 120.400 0.036 0.000 2.092 241 D HA -0.173 4.467 4.640 0.001 0.000 0.193 241 D C 1.580 177.873 176.300 -0.012 0.000 0.994 241 D CA 1.596 55.600 54.000 0.006 0.000 0.828 241 D CB 0.296 41.078 40.800 -0.029 0.000 0.963 241 D HN 0.376 nan 8.370 nan 0.000 0.450 242 K N 0.450 120.785 120.400 -0.108 0.000 2.209 242 K HA -0.061 4.260 4.320 0.001 0.000 0.204 242 K C 2.079 178.692 176.600 0.021 0.000 1.048 242 K CA 0.478 56.630 56.287 -0.226 0.000 0.940 242 K CB -0.141 31.968 32.500 -0.652 0.000 0.729 242 K HN -0.069 nan 8.250 nan 0.000 0.451 243 S N 0.959 116.697 115.700 0.062 0.000 2.465 243 S HA -0.144 4.326 4.470 0.001 0.000 0.241 243 S C 2.059 176.749 174.600 0.150 0.000 1.000 243 S CA 1.384 59.663 58.200 0.132 0.000 0.964 243 S CB -0.403 62.902 63.200 0.175 0.000 0.763 243 S HN 0.565 nan 8.310 nan 0.000 0.512 244 C N -1.061 118.317 119.300 0.129 0.000 2.674 244 C HA 0.349 4.809 4.460 0.001 0.000 0.276 244 C C 2.051 177.165 174.990 0.206 0.000 1.300 244 C CA -0.007 59.102 59.018 0.152 0.000 1.732 244 C CB -0.835 26.940 27.740 0.059 0.000 2.076 244 C HN 0.308 nan 8.230 nan 0.000 0.548 245 D N 2.121 122.628 120.400 0.178 0.000 2.133 245 D HA -0.119 4.522 4.640 0.001 0.000 0.195 245 D C 2.155 178.504 176.300 0.081 0.000 0.997 245 D CA 1.516 55.604 54.000 0.147 0.000 0.840 245 D CB -0.250 40.704 40.800 0.257 0.000 0.947 245 D HN 0.387 nan 8.370 nan 0.000 0.452 246 M N -0.682 118.992 119.600 0.123 0.000 2.229 246 M HA -0.109 4.371 4.480 0.001 0.000 0.264 246 M C 2.074 178.431 176.300 0.096 0.000 1.063 246 M CA 0.673 56.005 55.300 0.054 0.000 1.114 246 M CB -1.156 31.515 32.600 0.117 0.000 1.387 246 M HN 0.333 nan 8.290 nan 0.000 0.420 247 W N 1.299 122.597 121.300 -0.004 0.000 2.413 247 W HA -0.134 4.527 4.660 0.000 0.000 0.315 247 W C 1.979 178.483 176.519 -0.026 0.000 1.186 247 W CA 1.653 58.993 57.345 -0.007 0.000 1.326 247 W CB -0.579 28.881 29.460 0.001 0.000 1.153 247 W HN 0.187 nan 8.180 nan 0.000 0.489 248 S N 1.717 117.516 115.700 0.165 0.000 2.392 248 S HA -0.261 4.209 4.470 0.001 0.000 0.232 248 S C 1.733 176.259 174.600 -0.123 0.000 1.041 248 S CA 1.814 60.024 58.200 0.018 0.000 1.026 248 S CB -0.778 62.464 63.200 0.070 0.000 0.845 248 S HN 0.221 nan 8.310 nan 0.000 0.465 249 L N 1.297 122.446 121.223 -0.124 0.000 2.141 249 L HA 0.049 4.389 4.340 0.001 0.000 0.209 249 L C 2.340 179.141 176.870 -0.116 0.000 1.094 249 L CA 1.489 56.232 54.840 -0.163 0.000 0.763 249 L CB -1.019 40.861 42.059 -0.297 0.000 0.908 249 L HN 0.366 nan 8.230 nan 0.000 0.437 250 G N -1.920 106.774 108.800 -0.177 0.000 2.448 250 G HA2 -0.114 3.846 3.960 0.001 0.000 0.218 250 G HA3 -0.114 3.846 3.960 0.001 0.000 0.218 250 G C 1.492 176.235 174.900 -0.262 0.000 1.135 250 G CA 0.797 45.787 45.100 -0.182 0.000 0.784 250 G HN 0.268 nan 8.290 nan 0.000 0.543 251 V N 1.579 121.257 119.914 -0.393 0.000 2.453 251 V HA -0.095 4.025 4.120 0.001 0.000 0.247 251 V C 2.751 178.796 176.094 -0.082 0.000 1.048 251 V CA 0.773 62.865 62.300 -0.346 0.000 1.049 251 V CB -0.302 31.301 31.823 -0.368 0.000 0.672 251 V HN 0.259 nan 8.190 nan 0.000 0.457 252 I N -0.204 120.357 120.570 -0.016 0.000 2.076 252 I HA -0.357 3.814 4.170 0.001 0.000 0.237 252 I C 2.490 178.722 176.117 0.191 0.000 1.059 252 I CA 2.428 63.803 61.300 0.124 0.000 1.317 252 I CB -0.904 37.115 38.000 0.030 0.000 1.037 252 I HN 0.364 nan 8.210 nan 0.000 0.398 253 M N -0.367 119.319 119.600 0.144 0.000 2.082 253 M HA -0.327 4.153 4.480 0.001 0.000 0.258 253 M C 2.559 178.965 176.300 0.177 0.000 1.069 253 M CA 2.090 57.504 55.300 0.190 0.000 1.102 253 M CB -0.484 32.228 32.600 0.187 0.000 1.336 253 M HN 0.188 nan 8.290 nan 0.000 0.404 254 Y N 1.054 121.358 120.300 0.007 0.000 2.049 254 Y HA -0.227 4.323 4.550 0.000 0.000 0.277 254 Y C 1.853 177.719 175.900 -0.057 0.000 1.143 254 Y CA 2.381 60.488 58.100 0.012 0.000 1.115 254 Y CB -0.339 37.947 38.460 -0.290 0.000 0.975 254 Y HN 0.233 nan 8.280 nan 0.000 0.487 255 I N 0.629 121.234 120.570 0.058 0.000 3.164 255 I HA -0.222 3.949 4.170 0.001 0.000 0.278 255 I C 1.520 177.432 176.117 -0.342 0.000 1.320 255 I CA 0.847 62.017 61.300 -0.216 0.000 1.422 255 I CB -0.334 37.488 38.000 -0.296 0.000 1.066 255 I HN 0.369 nan 8.210 nan 0.000 0.503 256 L N 0.481 121.662 121.223 -0.070 0.000 2.728 256 L HA 0.230 4.571 4.340 0.001 0.000 0.238 256 L C 1.089 177.881 176.870 -0.131 0.000 1.143 256 L CA 0.247 55.098 54.840 0.018 0.000 0.937 256 L CB 0.428 42.651 42.059 0.274 0.000 1.225 256 L HN 0.294 nan 8.230 nan 0.000 0.507 257 L N -1.251 119.777 121.223 -0.325 0.000 3.259 257 L HA 0.160 4.500 4.340 0.001 0.000 0.292 257 L C 0.817 177.211 176.870 -0.793 0.000 1.219 257 L CA -0.101 54.428 54.840 -0.519 0.000 1.035 257 L CB 0.633 42.242 42.059 -0.750 0.000 1.424 257 L HN 0.364 nan 8.230 nan 0.000 0.603 258 C N -5.196 113.708 119.300 -0.661 0.000 4.210 258 C HA 0.495 4.955 4.460 0.001 0.000 0.334 258 C C 1.477 176.236 174.990 -0.385 0.000 2.231 258 C CA -0.021 58.619 59.018 -0.631 0.000 1.540 258 C CB 0.112 27.203 27.740 -1.082 0.000 2.780 258 C HN 0.572 nan 8.230 nan 0.000 0.536 259 G N 1.180 109.740 108.800 -0.399 0.000 2.184 259 G HA2 -0.223 3.737 3.960 0.001 0.000 0.264 259 G HA3 -0.223 3.737 3.960 0.001 0.000 0.264 259 G C -0.280 174.552 174.900 -0.114 0.000 0.975 259 G CA 1.274 46.213 45.100 -0.268 0.000 0.642 259 G HN 1.771 nan 8.290 nan 0.000 0.536 260 Y N -0.944 119.290 120.300 -0.111 0.000 2.499 260 Y HA 0.833 5.384 4.550 0.000 0.000 0.347 260 Y C -2.600 173.316 175.900 0.028 0.000 0.987 260 Y CA -3.276 54.808 58.100 -0.027 0.000 1.044 260 Y CB 1.430 39.932 38.460 0.070 0.000 1.245 260 Y HN 0.066 nan 8.280 nan 0.000 0.461 261 P HA 0.228 nan 4.420 nan 0.000 0.277 261 P C -2.426 174.617 177.300 -0.429 0.000 1.240 261 P CA -1.984 61.038 63.100 -0.131 0.000 0.798 261 P CB 1.650 33.260 31.700 -0.150 0.000 0.979 262 P HA 0.040 nan 4.420 nan 0.000 0.221 262 P C -0.259 176.238 177.300 -1.340 0.000 1.150 262 P CA 1.271 63.266 63.100 -1.842 0.000 0.800 262 P CB 0.024 30.114 31.700 -2.684 0.000 0.787 263 F N -0.787 118.816 119.950 -0.579 0.000 2.551 263 F HA 0.526 5.054 4.527 0.000 0.000 0.316 263 F C 0.205 175.839 175.800 -0.276 0.000 1.089 263 F CA -1.226 56.568 58.000 -0.344 0.000 0.915 263 F CB 1.729 40.634 39.000 -0.158 0.000 1.186 263 F HN -0.159 nan 8.300 nan 0.000 0.456 264 Y N -1.823 118.566 120.300 0.148 0.000 2.705 264 Y HA 0.564 5.114 4.550 0.000 0.000 0.332 264 Y C -0.683 175.229 175.900 0.020 0.000 1.221 264 Y CA -1.897 56.245 58.100 0.070 0.000 1.059 264 Y CB 0.924 39.407 38.460 0.039 0.000 1.298 264 Y HN 0.328 nan 8.280 nan 0.000 0.459 265 S N 1.608 117.404 115.700 0.159 0.000 2.537 265 S HA 0.225 4.695 4.470 0.001 0.000 0.286 265 S C -0.644 173.867 174.600 -0.148 0.000 1.299 265 S CA 0.186 58.362 58.200 -0.040 0.000 1.067 265 S CB -0.229 62.931 63.200 -0.067 0.000 0.864 265 S HN 0.573 nan 8.310 nan 0.000 0.494 266 N N 0.859 119.399 118.700 -0.265 0.000 4.389 266 N HA 0.093 4.833 4.740 0.001 0.000 0.182 266 N C -1.684 173.686 175.510 -0.235 0.000 1.101 266 N CA -0.303 52.607 53.050 -0.233 0.000 1.036 266 N CB 0.473 38.885 38.487 -0.125 0.000 1.596 266 N HN 0.547 nan 8.380 nan 0.000 0.880 267 H N 1.325 120.392 119.070 -0.006 0.000 2.539 267 H HA 0.420 4.976 4.556 0.000 0.000 0.293 267 H C 0.833 176.155 175.328 -0.008 0.000 1.156 267 H CA 0.015 56.061 56.048 -0.003 0.000 1.012 267 H CB 0.502 30.261 29.762 -0.005 0.000 1.600 267 H HN 0.563 nan 8.280 nan 0.000 0.538 268 G N 0.767 109.602 108.800 0.058 0.000 4.100 268 G HA2 0.307 4.267 3.960 0.001 0.000 0.294 268 G HA3 0.307 4.267 3.960 0.001 0.000 0.294 268 G C 0.249 175.161 174.900 0.020 0.000 1.040 268 G CA -0.142 44.975 45.100 0.027 0.000 0.829 268 G HN 0.131 nan 8.290 nan 0.000 0.505 269 L N -0.855 120.391 121.223 0.039 0.000 2.492 269 L HA 0.680 5.021 4.340 0.001 0.000 0.263 269 L C 1.731 178.622 176.870 0.034 0.000 1.062 269 L CA -0.758 54.103 54.840 0.036 0.000 0.817 269 L CB 1.196 43.286 42.059 0.051 0.000 1.441 269 L HN 0.054 nan 8.230 nan 0.000 0.493 270 A N 0.139 122.976 122.820 0.029 0.000 1.864 270 A HA 0.211 4.531 4.320 0.001 0.000 0.213 270 A C 0.793 178.391 177.584 0.023 0.000 1.266 270 A CA 0.761 52.811 52.037 0.022 0.000 0.612 270 A CB -0.024 18.987 19.000 0.017 0.000 0.940 270 A HN 0.522 nan 8.150 nan 0.000 0.463 271 I N -0.122 120.463 120.570 0.025 0.000 2.525 271 I HA 0.358 4.529 4.170 0.001 0.000 0.301 271 I C -0.647 175.492 176.117 0.037 0.000 0.992 271 I CA -0.304 61.011 61.300 0.025 0.000 1.162 271 I CB 1.671 39.683 38.000 0.019 0.000 1.332 271 I HN 0.431 nan 8.210 nan 0.000 0.458 272 S N 4.568 120.289 115.700 0.035 0.000 3.829 272 S HA -0.076 4.394 4.470 0.001 0.000 0.461 272 S C -2.204 172.441 174.600 0.076 0.000 0.849 272 S CA -0.101 58.127 58.200 0.046 0.000 1.323 272 S CB -1.220 62.009 63.200 0.049 0.000 0.872 272 S HN 0.642 nan 8.310 nan 0.000 0.613 273 P HA 0.076 nan 4.420 nan 0.000 0.211 273 P C 1.208 178.685 177.300 0.294 0.000 1.191 273 P CA 1.122 64.335 63.100 0.189 0.000 0.909 273 P CB -0.168 31.635 31.700 0.172 0.000 0.770 274 G N 1.161 110.135 108.800 0.290 0.000 2.093 274 G HA2 -0.195 3.766 3.960 0.001 0.000 0.257 274 G HA3 -0.195 3.766 3.960 0.001 0.000 0.257 274 G C 0.952 175.926 174.900 0.123 0.000 1.004 274 G CA 0.003 45.272 45.100 0.282 0.000 0.949 274 G HN 0.213 nan 8.290 nan 0.000 0.400 275 M N 2.349 121.992 119.600 0.071 0.000 2.192 275 M HA -0.137 4.343 4.480 0.001 0.000 0.259 275 M C 2.376 178.661 176.300 -0.026 0.000 1.071 275 M CA 1.630 56.954 55.300 0.040 0.000 1.082 275 M CB -0.078 32.547 32.600 0.042 0.000 1.373 275 M HN 0.538 nan 8.290 nan 0.000 0.408 276 K N -0.708 119.690 120.400 -0.004 0.000 2.155 276 K HA -0.083 4.237 4.320 0.001 0.000 0.203 276 K C 1.715 178.258 176.600 -0.094 0.000 1.052 276 K CA 1.709 57.961 56.287 -0.057 0.000 0.948 276 K CB -0.204 32.285 32.500 -0.018 0.000 0.728 276 K HN 0.389 nan 8.250 nan 0.000 0.448 277 T N 0.825 115.353 114.554 -0.044 0.000 2.821 277 T HA -0.057 4.294 4.350 0.001 0.000 0.267 277 T C 1.754 176.398 174.700 -0.093 0.000 1.046 277 T CA 0.958 63.026 62.100 -0.053 0.000 1.139 277 T CB 0.016 68.881 68.868 -0.005 0.000 0.871 277 T HN 0.259 nan 8.240 nan 0.000 0.454 278 R N 0.247 120.683 120.500 -0.106 0.000 2.235 278 R HA 0.157 4.497 4.340 0.001 0.000 0.213 278 R C 2.141 178.120 176.300 -0.534 0.000 1.059 278 R CA 0.710 56.724 56.100 -0.143 0.000 0.997 278 R CB -0.292 30.019 30.300 0.018 0.000 0.884 278 R HN 0.439 nan 8.270 nan 0.000 0.462 279 I N -0.086 120.091 120.570 -0.656 0.000 2.339 279 I HA -0.144 4.026 4.170 0.001 0.000 0.245 279 I C 2.378 178.249 176.117 -0.411 0.000 1.096 279 I CA 0.885 61.686 61.300 -0.832 0.000 1.408 279 I CB -0.143 37.527 38.000 -0.550 0.000 1.092 279 I HN 0.014 nan 8.210 nan 0.000 0.423 280 R N 0.188 120.523 120.500 -0.276 0.000 2.081 280 R HA -0.063 4.278 4.340 0.001 0.000 0.235 280 R C 2.217 178.443 176.300 -0.123 0.000 1.131 280 R CA 1.292 57.278 56.100 -0.191 0.000 0.960 280 R CB -0.075 30.138 30.300 -0.145 0.000 0.856 280 R HN 0.253 nan 8.270 nan 0.000 0.436 281 M N -0.710 118.830 119.600 -0.100 0.000 2.506 281 M HA 0.096 4.576 4.480 0.001 0.000 0.260 281 M C 0.755 177.077 176.300 0.036 0.000 1.104 281 M CA 0.786 56.070 55.300 -0.027 0.000 1.112 281 M CB -0.072 32.521 32.600 -0.012 0.000 1.401 281 M HN 0.390 nan 8.290 nan 0.000 0.473 282 G N 3.431 112.248 108.800 0.027 0.000 2.371 282 G HA2 -0.220 3.740 3.960 0.001 0.000 0.299 282 G HA3 -0.220 3.740 3.960 0.001 0.000 0.299 282 G C -0.108 175.023 174.900 0.386 0.000 1.014 282 G CA 0.462 45.708 45.100 0.243 0.000 1.097 282 G HN 0.633 nan 8.290 nan 0.000 0.512 283 Q N -0.073 119.960 119.800 0.389 0.000 2.356 283 Q HA 0.765 5.105 4.340 0.001 0.000 0.270 283 Q C -0.735 175.564 176.000 0.499 0.000 1.058 283 Q CA -1.113 54.895 55.803 0.342 0.000 0.802 283 Q CB 2.462 31.291 28.738 0.151 0.000 1.303 283 Q HN 1.437 nan 8.270 nan 0.000 0.444 284 Y N -1.333 119.025 120.300 0.097 0.000 2.661 284 Y HA 0.536 5.087 4.550 0.001 0.000 0.339 284 Y C -1.982 173.864 175.900 -0.090 0.000 1.186 284 Y CA -0.983 57.092 58.100 -0.043 0.000 1.137 284 Y CB 0.833 39.105 38.460 -0.313 0.000 1.354 284 Y HN 0.757 nan 8.280 nan 0.000 0.469 285 E N 1.144 121.220 120.200 -0.205 0.000 2.299 285 E HA 0.619 4.969 4.350 0.001 0.000 0.260 285 E C -1.752 174.744 176.600 -0.173 0.000 0.944 285 E CA -1.279 55.013 56.400 -0.180 0.000 0.815 285 E CB 1.371 31.046 29.700 -0.042 0.000 1.252 285 E HN 0.544 nan 8.360 nan 0.000 0.418 286 F N 3.050 122.798 119.950 -0.337 0.000 2.359 286 F HA 0.293 4.820 4.527 0.001 0.000 0.355 286 F C -1.850 173.801 175.800 -0.248 0.000 1.132 286 F CA -2.010 55.602 58.000 -0.645 0.000 1.246 286 F CB 0.300 38.810 39.000 -0.816 0.000 1.569 286 F HN 0.132 nan 8.300 nan 0.000 0.561 287 P HA 0.082 nan 4.420 nan 0.000 0.275 287 P C -0.304 177.182 177.300 0.311 0.000 1.266 287 P CA -0.323 62.899 63.100 0.203 0.000 0.793 287 P CB 1.057 32.853 31.700 0.160 0.000 1.074 288 N N 0.578 119.386 118.700 0.181 0.000 2.476 288 N HA 0.192 4.932 4.740 0.001 0.000 0.275 288 N C -1.283 174.271 175.510 0.072 0.000 1.190 288 N CA -1.351 51.780 53.050 0.135 0.000 0.977 288 N CB 0.106 38.647 38.487 0.090 0.000 1.200 288 N HN 0.373 nan 8.380 nan 0.000 0.515 289 P HA 0.018 nan 4.420 nan 0.000 0.221 289 P C 0.561 177.800 177.300 -0.101 0.000 1.155 289 P CA 0.929 64.025 63.100 -0.007 0.000 0.812 289 P CB 0.537 32.260 31.700 0.039 0.000 0.801 290 E N 0.293 120.258 120.200 -0.391 0.000 2.170 290 E HA -0.222 4.128 4.350 0.001 0.000 0.229 290 E C 1.511 177.930 176.600 -0.302 0.000 1.074 290 E CA 2.089 58.128 56.400 -0.602 0.000 0.930 290 E CB -1.275 28.162 29.700 -0.438 0.000 0.806 290 E HN 0.431 nan 8.360 nan 0.000 0.478 291 W N 0.227 121.500 121.300 -0.046 0.000 3.256 291 W HA 0.200 4.861 4.660 0.000 0.000 0.269 291 W C 2.258 178.784 176.519 0.012 0.000 1.310 291 W CA 0.380 57.725 57.345 0.000 0.000 1.673 291 W CB -0.135 29.365 29.460 0.067 0.000 1.115 291 W HN -0.063 nan 8.180 nan 0.000 0.686 292 S N 0.434 116.234 115.700 0.167 0.000 2.372 292 S HA -0.174 4.296 4.470 0.001 0.000 0.227 292 S C 0.983 175.636 174.600 0.088 0.000 1.044 292 S CA 1.354 59.624 58.200 0.117 0.000 1.050 292 S CB -0.229 63.027 63.200 0.093 0.000 0.901 292 S HN 0.166 nan 8.310 nan 0.000 0.447 293 E N 1.393 121.635 120.200 0.071 0.000 2.698 293 E HA 0.343 4.694 4.350 0.001 0.000 0.242 293 E C -1.307 175.312 176.600 0.032 0.000 1.243 293 E CA -0.030 56.399 56.400 0.049 0.000 1.483 293 E CB 0.537 30.264 29.700 0.044 0.000 1.495 293 E HN 0.095 nan 8.360 nan 0.000 0.440 294 V N 1.392 121.338 119.914 0.054 0.000 2.524 294 V HA 0.139 4.260 4.120 0.001 0.000 0.297 294 V C 0.249 176.373 176.094 0.051 0.000 1.035 294 V CA -1.159 61.168 62.300 0.045 0.000 0.867 294 V CB 1.797 33.654 31.823 0.056 0.000 1.004 294 V HN 0.390 nan 8.190 nan 0.000 0.426 295 S N 2.239 117.951 115.700 0.019 0.000 2.573 295 S HA -0.029 4.441 4.470 0.001 0.000 0.297 295 S C 0.832 175.405 174.600 -0.044 0.000 1.280 295 S CA 0.025 58.226 58.200 0.001 0.000 1.061 295 S CB 0.669 63.883 63.200 0.024 0.000 0.812 295 S HN 0.881 nan 8.310 nan 0.000 0.500 296 E N 0.698 120.869 120.200 -0.049 0.000 2.505 296 E HA -0.064 4.287 4.350 0.001 0.000 0.197 296 E C 1.378 177.924 176.600 -0.090 0.000 1.111 296 E CA 0.845 57.186 56.400 -0.098 0.000 0.887 296 E CB -0.153 29.499 29.700 -0.081 0.000 0.913 296 E HN 0.841 nan 8.360 nan 0.000 0.517 297 E N -1.236 118.926 120.200 -0.063 0.000 2.162 297 E HA -0.046 4.304 4.350 0.001 0.000 0.193 297 E C 1.598 178.142 176.600 -0.092 0.000 0.953 297 E CA 0.626 57.019 56.400 -0.012 0.000 0.849 297 E CB 0.325 30.063 29.700 0.063 0.000 0.810 297 E HN 0.219 nan 8.360 nan 0.000 0.470 298 V N 2.009 121.749 119.914 -0.290 0.000 2.343 298 V HA -0.241 3.879 4.120 0.001 0.000 0.247 298 V C 2.267 178.225 176.094 -0.227 0.000 1.051 298 V CA 1.859 63.862 62.300 -0.494 0.000 1.036 298 V CB -0.483 30.938 31.823 -0.671 0.000 0.654 298 V HN 0.183 nan 8.190 nan 0.000 0.451 299 K N -0.643 119.633 120.400 -0.206 0.000 2.020 299 K HA -0.201 4.119 4.320 0.001 0.000 0.212 299 K C 2.289 178.722 176.600 -0.277 0.000 1.050 299 K CA 1.701 57.745 56.287 -0.406 0.000 0.929 299 K CB -0.330 31.802 32.500 -0.613 0.000 0.714 299 K HN 0.233 nan 8.250 nan 0.000 0.443 300 M N 0.600 120.092 119.600 -0.181 0.000 2.106 300 M HA -0.178 4.302 4.480 0.001 0.000 0.259 300 M C 2.339 178.620 176.300 -0.031 0.000 1.068 300 M CA 1.379 56.632 55.300 -0.078 0.000 1.100 300 M CB -0.890 31.701 32.600 -0.015 0.000 1.351 300 M HN 0.180 nan 8.290 nan 0.000 0.404 301 L N 0.277 121.450 121.223 -0.084 0.000 2.093 301 L HA -0.069 4.271 4.340 0.001 0.000 0.208 301 L C 2.059 178.907 176.870 -0.038 0.000 1.085 301 L CA 1.469 56.214 54.840 -0.157 0.000 0.755 301 L CB -0.409 41.378 42.059 -0.452 0.000 0.904 301 L HN 0.213 nan 8.230 nan 0.000 0.435 302 I N -0.981 119.603 120.570 0.023 0.000 3.001 302 I HA -0.175 3.995 4.170 0.001 0.000 0.268 302 I C 2.276 178.489 176.117 0.161 0.000 1.267 302 I CA 0.583 61.955 61.300 0.120 0.000 1.472 302 I CB -0.341 37.830 38.000 0.285 0.000 1.089 302 I HN 0.277 nan 8.210 nan 0.000 0.468 303 R N 0.964 121.561 120.500 0.162 0.000 2.100 303 R HA -0.002 4.338 4.340 0.001 0.000 0.220 303 R C 1.232 177.615 176.300 0.138 0.000 1.091 303 R CA 1.034 57.244 56.100 0.183 0.000 0.986 303 R CB -0.186 30.187 30.300 0.122 0.000 0.888 303 R HN 0.436 nan 8.270 nan 0.000 0.444 304 N N 0.168 118.931 118.700 0.105 0.000 2.421 304 N HA 0.063 4.803 4.740 0.001 0.000 0.201 304 N C 0.845 176.433 175.510 0.130 0.000 1.198 304 N CA 0.172 53.291 53.050 0.115 0.000 0.838 304 N CB 0.435 38.985 38.487 0.104 0.000 1.011 304 N HN 0.131 nan 8.380 nan 0.000 0.463 305 L N -0.733 120.558 121.223 0.112 0.000 2.854 305 L HA 0.244 4.584 4.340 0.001 0.000 0.249 305 L C 0.674 177.590 176.870 0.076 0.000 1.091 305 L CA 0.238 55.137 54.840 0.099 0.000 0.935 305 L CB 0.503 42.594 42.059 0.053 0.000 1.367 305 L HN 0.169 nan 8.230 nan 0.000 0.524 306 L N 0.640 121.862 121.223 -0.001 0.000 2.783 306 L HA 0.169 4.510 4.340 0.001 0.000 0.236 306 L C 0.274 177.381 176.870 0.395 0.000 1.225 306 L CA -0.027 54.748 54.840 -0.107 0.000 1.026 306 L CB -0.199 41.578 42.059 -0.469 0.000 1.314 306 L HN 0.052 nan 8.230 nan 0.000 0.489 307 K N 0.025 120.639 120.400 0.357 0.000 2.326 307 K HA 0.121 4.442 4.320 0.001 0.000 0.275 307 K C 0.972 177.750 176.600 0.296 0.000 1.018 307 K CA -0.151 56.310 56.287 0.291 0.000 0.962 307 K CB 1.599 34.215 32.500 0.193 0.000 0.953 307 K HN -0.033 nan 8.250 nan 0.000 0.475 308 T N 1.347 116.013 114.554 0.187 0.000 2.701 308 T HA -0.159 4.192 4.350 0.001 0.000 0.263 308 T C 0.528 175.203 174.700 -0.042 0.000 1.040 308 T CA 1.262 63.389 62.100 0.044 0.000 1.147 308 T CB -0.076 68.805 68.868 0.023 0.000 0.865 308 T HN 0.548 nan 8.240 nan 0.000 0.426 309 E N 2.347 122.541 120.200 -0.010 0.000 2.265 309 E HA 0.087 4.437 4.350 0.001 0.000 0.272 309 E C -1.999 174.584 176.600 -0.027 0.000 1.067 309 E CA -2.145 54.226 56.400 -0.048 0.000 0.900 309 E CB 1.177 30.865 29.700 -0.021 0.000 1.017 309 E HN 0.068 nan 8.360 nan 0.000 0.431 310 P HA -0.126 nan 4.420 nan 0.000 0.220 310 P C 0.733 178.082 177.300 0.081 0.000 1.148 310 P CA 1.403 64.487 63.100 -0.025 0.000 0.803 310 P CB 0.111 31.728 31.700 -0.139 0.000 0.782 311 T N -4.355 110.243 114.554 0.073 0.000 3.088 311 T HA -0.004 4.346 4.350 0.001 0.000 0.259 311 T C 1.643 176.406 174.700 0.104 0.000 1.122 311 T CA 0.521 62.705 62.100 0.140 0.000 1.095 311 T CB -0.676 68.292 68.868 0.165 0.000 0.930 311 T HN 0.180 nan 8.240 nan 0.000 0.508 312 Q N 0.287 120.138 119.800 0.086 0.000 2.451 312 Q HA 0.184 4.524 4.340 0.001 0.000 0.206 312 Q C 1.004 177.071 176.000 0.111 0.000 0.947 312 Q CA 0.021 55.877 55.803 0.089 0.000 0.937 312 Q CB 0.188 28.974 28.738 0.080 0.000 1.025 312 Q HN 0.423 nan 8.270 nan 0.000 0.511 313 R N 1.870 122.447 120.500 0.127 0.000 2.210 313 R HA 0.153 4.493 4.340 0.001 0.000 0.338 313 R C -0.074 176.315 176.300 0.148 0.000 1.062 313 R CA -0.177 56.013 56.100 0.151 0.000 0.902 313 R CB 0.304 30.709 30.300 0.176 0.000 1.050 313 R HN 0.144 nan 8.270 nan 0.000 0.461 314 M N 3.960 123.649 119.600 0.148 0.000 2.167 314 M HA -0.124 4.356 4.480 0.001 0.000 0.386 314 M C -0.022 176.380 176.300 0.170 0.000 1.170 314 M CA 1.113 56.508 55.300 0.158 0.000 0.808 314 M CB 0.476 33.181 32.600 0.175 0.000 1.822 314 M HN 0.784 nan 8.290 nan 0.000 0.501 315 T N 2.293 116.947 114.554 0.166 0.000 2.788 315 T HA 0.235 4.586 4.350 0.001 0.000 0.280 315 T C 0.816 175.630 174.700 0.190 0.000 0.984 315 T CA -0.660 61.541 62.100 0.168 0.000 0.972 315 T CB 0.932 69.886 68.868 0.143 0.000 1.039 315 T HN 0.729 nan 8.240 nan 0.000 0.530 316 I N 0.618 121.289 120.570 0.169 0.000 2.353 316 I HA -0.008 4.162 4.170 0.001 0.000 0.248 316 I C 2.398 178.624 176.117 0.182 0.000 1.119 316 I CA 1.638 63.000 61.300 0.103 0.000 1.417 316 I CB -0.971 36.976 38.000 -0.087 0.000 1.078 316 I HN 0.893 nan 8.210 nan 0.000 0.421 317 T N 0.520 115.169 114.554 0.159 0.000 2.674 317 T HA -0.176 4.175 4.350 0.001 0.000 0.265 317 T C 1.726 176.528 174.700 0.169 0.000 1.039 317 T CA 1.800 63.989 62.100 0.147 0.000 1.150 317 T CB -0.308 68.629 68.868 0.115 0.000 0.864 317 T HN 0.448 nan 8.240 nan 0.000 0.427 318 E N 0.322 120.626 120.200 0.173 0.000 2.130 318 E HA -0.153 4.198 4.350 0.001 0.000 0.196 318 E C 1.865 178.600 176.600 0.224 0.000 0.998 318 E CA 1.064 57.569 56.400 0.175 0.000 0.806 318 E CB -0.331 29.468 29.700 0.165 0.000 0.738 318 E HN 0.528 nan 8.360 nan 0.000 0.459 319 F N 0.843 120.855 119.950 0.102 0.000 2.171 319 F HA -0.174 4.354 4.527 0.001 0.000 0.300 319 F C 2.105 177.978 175.800 0.122 0.000 1.090 319 F CA 1.196 59.255 58.000 0.098 0.000 1.293 319 F CB 0.106 39.140 39.000 0.057 0.000 1.013 319 F HN -0.061 nan 8.300 nan 0.000 0.486 320 M N -0.108 119.655 119.600 0.271 0.000 2.506 320 M HA -0.028 4.452 4.480 0.001 0.000 0.260 320 M C 0.906 177.250 176.300 0.073 0.000 1.104 320 M CA 0.754 56.154 55.300 0.166 0.000 1.112 320 M CB -0.756 31.966 32.600 0.203 0.000 1.401 320 M HN 0.177 nan 8.290 nan 0.000 0.473 321 N N -0.710 118.044 118.700 0.089 0.000 2.299 321 N HA -0.020 4.720 4.740 0.001 0.000 0.187 321 N C 0.486 176.028 175.510 0.055 0.000 1.099 321 N CA 0.145 53.231 53.050 0.061 0.000 0.867 321 N CB -0.137 38.389 38.487 0.066 0.000 0.974 321 N HN 0.357 nan 8.380 nan 0.000 0.477 322 H N 2.565 121.615 119.070 -0.033 0.000 2.964 322 H HA 0.030 4.587 4.556 0.000 0.000 0.328 322 H C -1.536 173.775 175.328 -0.027 0.000 1.030 322 H CA -0.848 55.181 56.048 -0.032 0.000 1.445 322 H CB 1.499 31.217 29.762 -0.072 0.000 1.449 322 H HN -0.077 nan 8.280 nan 0.000 0.581 323 P HA -0.200 nan 4.420 nan 0.000 0.216 323 P C 1.408 178.735 177.300 0.045 0.000 1.157 323 P CA 1.562 64.578 63.100 -0.140 0.000 0.880 323 P CB -0.242 31.333 31.700 -0.208 0.000 0.791 324 W N -0.268 121.088 121.300 0.093 0.000 2.338 324 W HA -0.172 4.488 4.660 0.001 0.000 0.304 324 W C 2.041 178.578 176.519 0.029 0.000 1.212 324 W CA 1.280 58.698 57.345 0.122 0.000 1.264 324 W CB -0.830 28.756 29.460 0.211 0.000 1.142 324 W HN -0.167 nan 8.180 nan 0.000 0.512 325 I N -0.403 120.208 120.570 0.068 0.000 2.584 325 I HA -0.153 4.017 4.170 0.001 0.000 0.255 325 I C 2.330 178.348 176.117 -0.166 0.000 1.145 325 I CA 1.196 62.374 61.300 -0.203 0.000 1.462 325 I CB -0.558 37.235 38.000 -0.345 0.000 1.102 325 I HN 0.023 nan 8.210 nan 0.000 0.433 326 M N 0.441 119.993 119.600 -0.079 0.000 2.074 326 M HA -0.135 4.346 4.480 0.001 0.000 0.259 326 M C 1.208 177.455 176.300 -0.088 0.000 1.079 326 M CA 1.799 57.062 55.300 -0.061 0.000 1.119 326 M CB -0.555 32.026 32.600 -0.032 0.000 1.297 326 M HN 0.029 nan 8.290 nan 0.000 0.416 327 Q N 0.759 120.503 119.800 -0.095 0.000 3.223 327 Q HA 0.081 4.421 4.340 0.001 0.000 0.299 327 Q C 1.367 177.262 176.000 -0.174 0.000 1.385 327 Q CA 0.284 56.023 55.803 -0.106 0.000 0.942 327 Q CB -0.530 28.160 28.738 -0.081 0.000 1.748 327 Q HN 0.576 nan 8.270 nan 0.000 0.523 328 S N 0.227 115.808 115.700 -0.199 0.000 2.359 328 S HA -0.152 4.318 4.470 0.001 0.000 0.222 328 S C 0.981 175.436 174.600 -0.242 0.000 1.038 328 S CA 1.527 59.556 58.200 -0.284 0.000 1.051 328 S CB 0.052 63.122 63.200 -0.217 0.000 0.944 328 S HN 0.525 nan 8.310 nan 0.000 0.433 329 T N 1.889 116.348 114.554 -0.158 0.000 4.309 329 T HA 0.314 4.664 4.350 0.001 0.000 0.242 329 T C 0.525 175.163 174.700 -0.103 0.000 1.142 329 T CA -0.007 62.018 62.100 -0.124 0.000 1.042 329 T CB -0.148 68.667 68.868 -0.090 0.000 1.366 329 T HN 0.383 nan 8.240 nan 0.000 0.942 330 K N 0.947 121.277 120.400 -0.117 0.000 2.598 330 K HA 0.105 4.426 4.320 0.001 0.000 0.169 330 K C -0.183 176.376 176.600 -0.069 0.000 1.370 330 K CA 0.013 56.252 56.287 -0.080 0.000 1.121 330 K CB 0.711 33.169 32.500 -0.070 0.000 1.178 330 K HN 0.384 nan 8.250 nan 0.000 0.536 331 V N -0.017 119.837 119.914 -0.100 0.000 2.472 331 V HA 0.633 4.754 4.120 0.001 0.000 0.290 331 V C -2.786 173.308 176.094 -0.001 0.000 1.037 331 V CA -2.453 59.822 62.300 -0.041 0.000 0.908 331 V CB 1.013 32.753 31.823 -0.137 0.000 0.985 331 V HN -0.029 nan 8.190 nan 0.000 0.454 332 P HA 0.170 nan 4.420 nan 0.000 0.264 332 P C 0.085 177.405 177.300 0.033 0.000 1.236 332 P CA 0.070 63.191 63.100 0.035 0.000 0.811 332 P CB 0.097 31.827 31.700 0.049 0.000 0.840 333 Q N 1.755 121.553 119.800 -0.004 0.000 2.800 333 Q HA 0.033 4.373 4.340 0.001 0.000 0.261 333 Q C 0.089 176.079 176.000 -0.017 0.000 1.093 333 Q CA -0.265 55.524 55.803 -0.024 0.000 0.943 333 Q CB -0.874 27.830 28.738 -0.057 0.000 1.591 333 Q HN 0.351 nan 8.270 nan 0.000 0.429 334 T N -0.270 114.288 114.554 0.007 0.000 2.888 334 T HA 0.244 4.594 4.350 0.001 0.000 0.301 334 T C -2.229 172.470 174.700 -0.002 0.000 1.001 334 T CA -1.557 60.546 62.100 0.004 0.000 1.147 334 T CB 0.557 69.436 68.868 0.018 0.000 0.931 334 T HN 0.192 nan 8.240 nan 0.000 0.541 335 P HA 0.200 nan 4.420 nan 0.000 0.268 335 P C -0.750 176.551 177.300 0.001 0.000 1.208 335 P CA -0.460 62.631 63.100 -0.015 0.000 0.777 335 P CB 0.326 32.004 31.700 -0.038 0.000 0.875 336 L N 2.226 123.475 121.223 0.044 0.000 2.333 336 L HA 0.306 4.646 4.340 0.001 0.000 0.269 336 L C 1.525 178.414 176.870 0.032 0.000 1.010 336 L CA -0.555 54.316 54.840 0.052 0.000 0.818 336 L CB 0.379 42.493 42.059 0.092 0.000 1.306 336 L HN 0.460 nan 8.230 nan 0.000 0.430 337 H N 0.293 119.306 119.070 -0.095 0.000 2.389 337 H HA -0.074 4.482 4.556 0.000 0.000 0.299 337 H C 1.289 176.571 175.328 -0.076 0.000 1.081 337 H CA 1.505 57.512 56.048 -0.069 0.000 1.345 337 H CB 0.129 29.849 29.762 -0.070 0.000 1.393 337 H HN 0.752 nan 8.280 nan 0.000 0.520 338 T N 0.212 114.754 114.554 -0.021 0.000 1.913 338 T HA -0.389 3.961 4.350 0.001 0.000 0.148 338 T C 2.213 176.865 174.700 -0.080 0.000 1.823 338 T CA 2.750 64.764 62.100 -0.143 0.000 0.907 338 T CB -1.121 67.566 68.868 -0.303 0.000 0.790 338 T HN 0.467 nan 8.240 nan 0.000 0.414 339 S N 0.911 116.575 115.700 -0.061 0.000 2.378 339 S HA -0.278 4.193 4.470 0.001 0.000 0.229 339 S C 1.979 176.578 174.600 -0.001 0.000 1.052 339 S CA 2.118 60.305 58.200 -0.022 0.000 1.084 339 S CB -0.501 62.710 63.200 0.018 0.000 0.950 339 S HN 0.472 nan 8.310 nan 0.000 0.440 340 R N 0.914 121.421 120.500 0.012 0.000 2.097 340 R HA -0.143 4.198 4.340 0.001 0.000 0.236 340 R C 2.169 178.493 176.300 0.041 0.000 1.135 340 R CA 2.153 58.269 56.100 0.026 0.000 0.934 340 R CB -0.736 29.583 30.300 0.033 0.000 0.846 340 R HN 0.416 nan 8.270 nan 0.000 0.431 341 V N 0.186 120.136 119.914 0.060 0.000 2.283 341 V HA -0.035 4.086 4.120 0.001 0.000 0.243 341 V C 1.593 177.703 176.094 0.027 0.000 1.039 341 V CA 0.892 63.232 62.300 0.067 0.000 1.016 341 V CB -0.889 31.008 31.823 0.122 0.000 0.650 341 V HN 0.223 nan 8.190 nan 0.000 0.449 342 L N 0.000 121.212 121.223 -0.019 0.000 2.949 342 L HA 0.000 4.340 4.340 0.001 0.000 0.249 342 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 342 L CB 0.000 41.969 42.059 -0.150 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502