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 3kc3_1_J DATA FIRST_RESID 43 DATA SEQUENCE FPQFHVKSGL QIKKNAIIDD YKVTSQVLGL GINGKVLQIF NKRTQEKFAL DATA SEQUENCE KMLQDCPKAR REVELHWRAS QCPHIVRIVD VYENLYAGRK CLLIVMECLD DATA SEQUENCE GGELFSRIQD RXXXAFTERE ASEIMKSIGE AIQYLHSINI AHRDVKPENL DATA SEQUENCE LYTSKRPNAI LKLTDFGFAK ETTSHXXXXX XXXXPYYVAP EVLGPEKYDK DATA SEQUENCE SCDMWSLGVI MYILLCGYPP FYSNXXXXXX PGMKTRIRMG QYEFPNPEWS DATA SEQUENCE EVSEEVKMLI RNLLKTEPTQ RMTITEFMNH PWIMQSTKVP QTPLHTSRVL DATA SEQUENCE KEDKER 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 0.000 175.814 175.800 0.024 0.000 0.967 43 F CA 0.000 58.015 58.000 0.025 0.000 1.383 43 F CB 0.000 39.021 39.000 0.035 0.000 1.145 44 P HA 0.057 nan 4.420 nan 0.000 0.247 44 P C 0.545 177.663 177.300 -0.302 0.000 1.147 44 P CA 0.461 63.295 63.100 -0.444 0.000 0.964 44 P CB 0.787 32.131 31.700 -0.593 0.000 0.944 45 Q N 3.066 122.865 119.800 -0.002 0.000 1.911 45 Q HA -0.229 4.033 4.340 -0.130 0.000 0.278 45 Q C 0.077 176.327 176.000 0.416 0.000 1.065 45 Q CA 1.908 57.860 55.803 0.249 0.000 0.898 45 Q CB -0.700 28.143 28.738 0.175 0.000 1.012 45 Q HN 0.396 nan 8.270 nan 0.000 0.432 46 F N -0.113 119.853 119.950 0.027 0.000 2.384 46 F HA 0.220 4.669 4.527 -0.131 0.000 0.359 46 F C 0.228 176.129 175.800 0.168 0.000 1.143 46 F CA -0.062 57.988 58.000 0.083 0.000 1.216 46 F CB 0.375 39.414 39.000 0.066 0.000 1.512 46 F HN 0.326 nan 8.300 nan 0.000 0.573 47 H N 0.136 119.230 119.070 0.040 0.000 3.566 47 H HA 0.395 4.873 4.556 -0.130 0.000 0.259 47 H C -0.799 174.516 175.328 -0.021 0.000 1.184 47 H CA 0.114 56.147 56.048 -0.024 0.000 1.107 47 H CB 0.594 30.279 29.762 -0.127 0.000 1.726 47 H HN 0.119 nan 8.280 nan 0.000 0.743 48 V N 1.336 121.281 119.914 0.053 0.000 2.459 48 V HA 0.460 4.502 4.120 -0.130 0.000 0.295 48 V C -0.228 175.850 176.094 -0.026 0.000 1.029 48 V CA -0.618 61.701 62.300 0.033 0.000 0.874 48 V CB 1.907 33.797 31.823 0.111 0.000 0.985 48 V HN 0.088 nan 8.190 nan 0.000 0.438 49 K N 2.595 122.985 120.400 -0.017 0.000 2.444 49 K HA 0.623 4.865 4.320 -0.130 0.000 0.252 49 K C -0.078 176.547 176.600 0.043 0.000 0.993 49 K CA -0.422 55.855 56.287 -0.016 0.000 0.847 49 K CB 2.015 34.482 32.500 -0.054 0.000 1.340 49 K HN 0.735 nan 8.250 nan 0.000 0.446 50 S N 0.263 116.009 115.700 0.077 0.000 2.563 50 S HA 0.356 4.748 4.470 -0.130 0.000 0.284 50 S C 0.618 175.384 174.600 0.277 0.000 1.331 50 S CA -0.074 58.212 58.200 0.143 0.000 1.047 50 S CB 0.358 63.649 63.200 0.151 0.000 0.859 50 S HN 0.688 nan 8.310 nan 0.000 0.514 51 G N 0.597 109.521 108.800 0.207 0.000 2.547 51 G HA2 0.494 4.376 3.960 -0.130 0.000 0.291 51 G HA3 0.494 4.376 3.960 -0.130 0.000 0.291 51 G C -0.716 174.211 174.900 0.046 0.000 1.211 51 G CA -0.987 44.249 45.100 0.227 0.000 0.950 51 G HN 0.888 nan 8.290 nan 0.000 0.504 52 L N -0.027 121.011 121.223 -0.307 0.000 2.278 52 L HA 0.445 4.707 4.340 -0.130 0.000 0.287 52 L C 0.199 176.745 176.870 -0.540 0.000 1.072 52 L CA -0.547 53.715 54.840 -0.963 0.000 0.819 52 L CB 1.265 42.418 42.059 -1.509 0.000 1.176 52 L HN 0.448 nan 8.230 nan 0.000 0.435 53 Q N 5.226 124.748 119.800 -0.463 0.000 2.503 53 Q HA 0.383 4.645 4.340 -0.130 0.000 0.227 53 Q C -0.613 175.175 176.000 -0.354 0.000 1.109 53 Q CA -0.119 55.495 55.803 -0.315 0.000 0.922 53 Q CB 0.095 28.707 28.738 -0.209 0.000 1.249 53 Q HN 0.727 nan 8.270 nan 0.000 0.530 54 I N 3.936 124.309 120.570 -0.328 0.000 2.845 54 I HA -0.151 3.942 4.170 -0.130 0.000 0.290 54 I C 0.462 176.412 176.117 -0.278 0.000 1.202 54 I CA 0.676 61.795 61.300 -0.300 0.000 1.406 54 I CB 0.184 38.057 38.000 -0.213 0.000 1.383 54 I HN 0.392 nan 8.210 nan 0.000 0.549 55 K N 7.538 127.698 120.400 -0.399 0.000 2.322 55 K HA 0.150 4.392 4.320 -0.130 0.000 0.283 55 K C 0.615 177.116 176.600 -0.165 0.000 1.042 55 K CA -0.514 55.554 56.287 -0.366 0.000 0.958 55 K CB 1.063 33.151 32.500 -0.687 0.000 0.984 55 K HN 0.418 nan 8.250 nan 0.000 0.473 56 K N 1.541 121.910 120.400 -0.052 0.000 2.354 56 K HA 0.001 4.244 4.320 -0.130 0.000 0.194 56 K C 0.640 177.287 176.600 0.078 0.000 1.038 56 K CA 0.148 56.446 56.287 0.017 0.000 1.052 56 K CB 0.010 32.504 32.500 -0.010 0.000 0.861 56 K HN 0.749 nan 8.250 nan 0.000 0.535 57 N N 1.127 119.891 118.700 0.108 0.000 2.288 57 N HA 0.067 4.729 4.740 -0.130 0.000 0.237 57 N C -0.287 175.324 175.510 0.168 0.000 1.311 57 N CA -0.142 52.984 53.050 0.126 0.000 0.909 57 N CB 0.701 39.257 38.487 0.116 0.000 1.167 57 N HN -0.163 nan 8.380 nan 0.000 0.476 58 A N 0.761 123.638 122.820 0.096 0.000 2.450 58 A HA 0.128 4.370 4.320 -0.130 0.000 0.255 58 A C 1.393 178.970 177.584 -0.013 0.000 1.096 58 A CA -0.634 51.432 52.037 0.048 0.000 0.778 58 A CB -0.144 18.873 19.000 0.030 0.000 1.031 58 A HN 0.839 nan 8.150 nan 0.000 0.494 59 I N 3.081 123.553 120.570 -0.164 0.000 2.264 59 I HA -0.254 3.839 4.170 -0.130 0.000 0.248 59 I C 2.042 178.091 176.117 -0.114 0.000 1.111 59 I CA 2.046 63.094 61.300 -0.419 0.000 1.382 59 I CB -0.071 37.569 38.000 -0.599 0.000 1.060 59 I HN 0.830 nan 8.210 nan 0.000 0.418 60 I N -1.676 118.871 120.570 -0.038 0.000 2.361 60 I HA -0.232 3.860 4.170 -0.130 0.000 0.251 60 I C 1.480 177.606 176.117 0.015 0.000 1.133 60 I CA 1.295 62.604 61.300 0.015 0.000 1.413 60 I CB -1.154 36.860 38.000 0.024 0.000 1.073 60 I HN 0.128 nan 8.210 nan 0.000 0.424 61 D N 1.629 122.035 120.400 0.010 0.000 2.357 61 D HA -0.166 4.396 4.640 -0.130 0.000 0.216 61 D C 1.165 177.461 176.300 -0.008 0.000 0.973 61 D CA 1.260 55.267 54.000 0.012 0.000 0.912 61 D CB -0.106 40.712 40.800 0.029 0.000 0.900 61 D HN 0.582 nan 8.370 nan 0.000 0.501 62 D N -2.287 118.101 120.400 -0.020 0.000 2.348 62 D HA 0.049 4.612 4.640 -0.130 0.000 0.283 62 D C -0.336 175.771 176.300 -0.322 0.000 1.096 62 D CA 0.068 53.977 54.000 -0.152 0.000 0.863 62 D CB 0.716 41.462 40.800 -0.090 0.000 1.465 62 D HN 0.147 nan 8.370 nan 0.000 0.515 63 Y N 0.783 121.071 120.300 -0.020 0.000 2.406 63 Y HA 0.370 4.842 4.550 -0.129 0.000 0.340 63 Y C 0.174 176.103 175.900 0.048 0.000 0.975 63 Y CA -0.949 57.165 58.100 0.024 0.000 1.056 63 Y CB 1.999 40.443 38.460 -0.026 0.000 1.210 63 Y HN -0.477 nan 8.280 nan 0.000 0.448 64 K N 2.610 123.165 120.400 0.258 0.000 2.276 64 K HA 0.520 4.762 4.320 -0.130 0.000 0.285 64 K C -1.289 175.474 176.600 0.272 0.000 1.062 64 K CA -0.339 56.080 56.287 0.221 0.000 0.918 64 K CB 0.649 33.267 32.500 0.197 0.000 1.055 64 K HN 0.468 nan 8.250 nan 0.000 0.477 65 V N 4.545 124.567 119.914 0.180 0.000 2.293 65 V HA 0.086 4.128 4.120 -0.130 0.000 0.275 65 V C 0.559 176.733 176.094 0.133 0.000 1.021 65 V CA -0.837 61.547 62.300 0.139 0.000 0.815 65 V CB 0.913 32.782 31.823 0.076 0.000 1.025 65 V HN 0.916 nan 8.190 nan 0.000 0.448 66 T N 1.555 116.209 114.554 0.166 0.000 2.788 66 T HA 0.144 4.416 4.350 -0.130 0.000 0.287 66 T C 0.989 175.742 174.700 0.088 0.000 1.007 66 T CA 0.256 62.442 62.100 0.143 0.000 1.005 66 T CB 1.536 70.526 68.868 0.203 0.000 1.012 66 T HN 0.512 nan 8.240 nan 0.000 0.530 67 S N 0.330 116.075 115.700 0.075 0.000 2.572 67 S HA 0.142 4.534 4.470 -0.130 0.000 0.228 67 S C 0.547 175.175 174.600 0.046 0.000 0.963 67 S CA -0.580 57.651 58.200 0.053 0.000 0.939 67 S CB -0.569 62.662 63.200 0.051 0.000 0.804 67 S HN 0.800 nan 8.310 nan 0.000 0.480 68 Q N 1.901 121.735 119.800 0.057 0.000 2.314 68 Q HA 0.330 4.592 4.340 -0.130 0.000 0.257 68 Q C -0.611 175.410 176.000 0.034 0.000 0.975 68 Q CA -0.203 55.630 55.803 0.050 0.000 0.933 68 Q CB 1.016 29.795 28.738 0.069 0.000 1.195 68 Q HN 0.115 nan 8.270 nan 0.000 0.426 69 V N 5.054 124.984 119.914 0.027 0.000 2.872 69 V HA -0.089 3.954 4.120 -0.130 0.000 0.307 69 V C 0.703 176.808 176.094 0.018 0.000 1.072 69 V CA 0.283 62.595 62.300 0.019 0.000 1.148 69 V CB 1.196 33.031 31.823 0.020 0.000 0.954 69 V HN 0.879 nan 8.190 nan 0.000 0.490 70 L N 3.575 124.806 121.223 0.013 0.000 2.766 70 L HA 0.570 4.832 4.340 -0.130 0.000 0.241 70 L C 0.856 177.737 176.870 0.018 0.000 1.080 70 L CA 1.256 56.103 54.840 0.012 0.000 0.909 70 L CB 0.583 42.644 42.059 0.003 0.000 1.277 70 L HN 0.763 nan 8.230 nan 0.000 0.510 71 G N -0.389 108.423 108.800 0.020 0.000 2.532 71 G HA2 0.170 4.052 3.960 -0.130 0.000 0.300 71 G HA3 0.170 4.052 3.960 -0.130 0.000 0.300 71 G C -0.100 174.814 174.900 0.024 0.000 1.911 71 G CA -0.335 44.780 45.100 0.025 0.000 0.948 71 G HN 0.032 nan 8.290 nan 0.000 0.453 72 L N 1.918 123.155 121.223 0.023 0.000 2.721 72 L HA 0.218 4.480 4.340 -0.130 0.000 0.241 72 L C 1.416 178.303 176.870 0.029 0.000 1.168 72 L CA 0.677 55.530 54.840 0.022 0.000 0.866 72 L CB 0.020 42.093 42.059 0.022 0.000 0.996 72 L HN 0.450 nan 8.230 nan 0.000 0.451 73 G N 0.950 109.771 108.800 0.035 0.000 2.333 73 G HA2 0.457 4.339 3.960 -0.130 0.000 0.290 73 G HA3 0.457 4.339 3.960 -0.130 0.000 0.290 73 G C -0.160 174.775 174.900 0.059 0.000 1.150 73 G CA -0.440 44.688 45.100 0.047 0.000 0.895 73 G HN 0.173 nan 8.290 nan 0.000 0.444 74 I N 1.021 121.633 120.570 0.069 0.000 8.979 74 I HA -0.291 3.801 4.170 -0.130 0.000 0.126 74 I C 0.803 176.948 176.117 0.048 0.000 1.836 74 I CA 0.387 61.741 61.300 0.091 0.000 2.082 74 I CB -1.175 36.926 38.000 0.168 0.000 3.879 74 I HN 0.932 nan 8.210 nan 0.000 0.183 75 N N 1.851 120.560 118.700 0.015 0.000 2.809 75 N HA -0.277 4.385 4.740 -0.130 0.000 0.244 75 N C 0.896 176.398 175.510 -0.014 0.000 1.018 75 N CA 2.514 55.549 53.050 -0.026 0.000 0.917 75 N CB -0.990 37.470 38.487 -0.045 0.000 1.130 75 N HN 1.798 nan 8.380 nan 0.000 0.591 76 G N -0.122 108.679 108.800 0.000 0.000 1.894 76 G HA2 0.129 4.011 3.960 -0.130 0.000 0.076 76 G HA3 0.129 4.011 3.960 -0.130 0.000 0.076 76 G C -1.554 173.348 174.900 0.002 0.000 0.954 76 G CA 0.323 45.419 45.100 -0.006 0.000 1.214 76 G HN 0.577 nan 8.290 nan 0.000 0.409 77 K N -0.954 119.444 120.400 -0.005 0.000 2.610 77 K HA 0.738 4.980 4.320 -0.130 0.000 0.278 77 K C -1.328 175.268 176.600 -0.006 0.000 0.964 77 K CA -0.660 55.627 56.287 -0.001 0.000 0.859 77 K CB 1.789 34.285 32.500 -0.007 0.000 1.434 77 K HN 1.053 nan 8.250 nan 0.000 0.410 78 V N 2.510 122.425 119.914 0.002 0.000 2.444 78 V HA 0.519 4.562 4.120 -0.130 0.000 0.294 78 V C -0.699 175.391 176.094 -0.006 0.000 1.022 78 V CA -0.761 61.538 62.300 -0.001 0.000 0.850 78 V CB 1.157 32.990 31.823 0.017 0.000 0.992 78 V HN 0.613 nan 8.190 nan 0.000 0.426 79 L N 3.290 124.502 121.223 -0.018 0.000 2.334 79 L HA 0.583 4.845 4.340 -0.130 0.000 0.272 79 L C 0.117 176.971 176.870 -0.027 0.000 1.020 79 L CA -0.636 54.196 54.840 -0.013 0.000 0.812 79 L CB 1.680 43.733 42.059 -0.011 0.000 1.264 79 L HN 0.552 nan 8.230 nan 0.000 0.439 80 Q N 2.830 122.614 119.800 -0.026 0.000 2.293 80 Q HA 0.564 4.826 4.340 -0.130 0.000 0.251 80 Q C -0.859 175.077 176.000 -0.107 0.000 0.930 80 Q CA -0.218 55.526 55.803 -0.097 0.000 0.893 80 Q CB 1.896 30.576 28.738 -0.098 0.000 1.215 80 Q HN 0.606 nan 8.270 nan 0.000 0.425 81 I N -1.195 119.219 120.570 -0.259 0.000 3.195 81 I HA 0.636 4.728 4.170 -0.130 0.000 0.313 81 I C -1.665 174.229 176.117 -0.372 0.000 1.237 81 I CA -1.064 60.171 61.300 -0.108 0.000 0.963 81 I CB 2.081 40.120 38.000 0.064 0.000 1.278 81 I HN 0.398 nan 8.210 nan 0.000 0.460 82 F N 1.621 121.723 119.950 0.252 0.000 2.591 82 F HA 0.420 4.870 4.527 -0.128 0.000 0.309 82 F C -0.021 175.957 175.800 0.296 0.000 1.098 82 F CA -0.675 57.473 58.000 0.246 0.000 0.937 82 F CB 1.554 40.624 39.000 0.117 0.000 1.250 82 F HN 0.634 nan 8.300 nan 0.000 0.447 83 N N 2.761 121.731 118.700 0.450 0.000 2.508 83 N HA 0.120 4.782 4.740 -0.130 0.000 0.264 83 N C 0.289 175.844 175.510 0.075 0.000 1.216 83 N CA -0.164 52.938 53.050 0.086 0.000 0.943 83 N CB 1.298 39.824 38.487 0.064 0.000 1.113 83 N HN 0.729 nan 8.380 nan 0.000 0.447 84 K N 1.454 121.827 120.400 -0.044 0.000 2.021 84 K HA -0.065 4.177 4.320 -0.130 0.000 0.205 84 K C 1.637 178.235 176.600 -0.002 0.000 1.047 84 K CA 0.805 57.087 56.287 -0.009 0.000 0.943 84 K CB -0.104 32.375 32.500 -0.035 0.000 0.725 84 K HN 0.589 nan 8.250 nan 0.000 0.439 85 R N 1.691 122.178 120.500 -0.021 0.000 2.320 85 R HA 0.010 4.272 4.340 -0.130 0.000 0.211 85 R C 0.691 177.002 176.300 0.017 0.000 0.931 85 R CA 1.077 57.174 56.100 -0.005 0.000 1.071 85 R CB -0.163 30.128 30.300 -0.015 0.000 1.025 85 R HN 0.241 nan 8.270 nan 0.000 0.495 86 T N -4.431 110.147 114.554 0.040 0.000 3.186 86 T HA 0.050 4.323 4.350 -0.130 0.000 0.292 86 T C 0.315 175.061 174.700 0.076 0.000 0.915 86 T CA 0.008 62.142 62.100 0.058 0.000 0.902 86 T CB 0.072 68.986 68.868 0.077 0.000 1.192 86 T HN 0.091 nan 8.240 nan 0.000 0.563 87 Q N 1.104 120.958 119.800 0.090 0.000 2.450 87 Q HA -0.187 4.075 4.340 -0.130 0.000 0.255 87 Q C -0.115 176.002 176.000 0.194 0.000 1.003 87 Q CA 0.926 56.802 55.803 0.122 0.000 1.097 87 Q CB -1.839 26.931 28.738 0.052 0.000 1.544 87 Q HN 0.834 nan 8.270 nan 0.000 0.531 88 E N 0.255 120.556 120.200 0.169 0.000 2.371 88 E HA 0.174 4.447 4.350 -0.130 0.000 0.257 88 E C -0.322 176.266 176.600 -0.021 0.000 1.134 88 E CA -0.227 56.208 56.400 0.058 0.000 0.919 88 E CB 0.545 30.236 29.700 -0.014 0.000 1.025 88 E HN 0.175 nan 8.360 nan 0.000 0.438 89 K N 1.552 121.739 120.400 -0.355 0.000 2.156 89 K HA 0.509 4.751 4.320 -0.130 0.000 0.271 89 K C -0.710 175.412 176.600 -0.796 0.000 0.995 89 K CA -0.155 55.831 56.287 -0.501 0.000 0.890 89 K CB 0.963 33.245 32.500 -0.362 0.000 1.073 89 K HN 0.280 nan 8.250 nan 0.000 0.454 90 F N -0.018 119.807 119.950 -0.208 0.000 2.686 90 F HA 0.513 4.961 4.527 -0.130 0.000 0.311 90 F C -0.959 174.742 175.800 -0.165 0.000 1.128 90 F CA -1.208 56.721 58.000 -0.118 0.000 0.946 90 F CB 1.985 40.971 39.000 -0.023 0.000 1.336 90 F HN 0.496 nan 8.300 nan 0.000 0.457 91 A N 2.188 125.094 122.820 0.142 0.000 2.291 91 A HA 0.733 4.975 4.320 -0.130 0.000 0.311 91 A C -1.856 175.717 177.584 -0.018 0.000 1.224 91 A CA -0.494 51.560 52.037 0.027 0.000 0.821 91 A CB 1.102 20.131 19.000 0.048 0.000 1.172 91 A HN 0.679 nan 8.150 nan 0.000 0.494 92 L N 2.631 123.824 121.223 -0.050 0.000 2.272 92 L HA 0.591 4.853 4.340 -0.130 0.000 0.289 92 L C -0.012 176.826 176.870 -0.054 0.000 1.032 92 L CA -0.170 54.620 54.840 -0.083 0.000 0.810 92 L CB 1.033 43.028 42.059 -0.107 0.000 1.205 92 L HN 0.700 nan 8.230 nan 0.000 0.422 93 K N 5.417 125.789 120.400 -0.047 0.000 2.156 93 K HA 0.692 4.934 4.320 -0.130 0.000 0.250 93 K C -1.314 175.254 176.600 -0.053 0.000 0.955 93 K CA -0.677 55.592 56.287 -0.030 0.000 0.855 93 K CB 1.376 33.882 32.500 0.010 0.000 1.101 93 K HN 0.706 nan 8.250 nan 0.000 0.434 94 M N 4.796 124.360 119.600 -0.060 0.000 2.271 94 M HA 0.351 4.753 4.480 -0.130 0.000 0.285 94 M C -1.983 174.272 176.300 -0.075 0.000 1.059 94 M CA -0.881 54.367 55.300 -0.087 0.000 0.940 94 M CB 1.631 34.145 32.600 -0.142 0.000 1.636 94 M HN 0.491 nan 8.290 nan 0.000 0.460 95 L N 2.864 124.050 121.223 -0.061 0.000 2.455 95 L HA 0.463 4.725 4.340 -0.130 0.000 0.264 95 L C -0.565 176.283 176.870 -0.038 0.000 0.968 95 L CA -0.805 54.008 54.840 -0.046 0.000 0.827 95 L CB 1.858 43.898 42.059 -0.031 0.000 1.317 95 L HN 0.577 nan 8.230 nan 0.000 0.407 96 Q N 1.920 121.701 119.800 -0.032 0.000 2.255 96 Q HA 0.070 4.332 4.340 -0.130 0.000 0.280 96 Q C -0.386 175.605 176.000 -0.014 0.000 1.068 96 Q CA -0.116 55.678 55.803 -0.015 0.000 0.911 96 Q CB 0.747 29.480 28.738 -0.008 0.000 1.157 96 Q HN 0.517 nan 8.270 nan 0.000 0.380 97 D N 1.748 122.143 120.400 -0.008 0.000 2.443 97 D HA 0.077 4.639 4.640 -0.130 0.000 0.234 97 D C -0.325 175.968 176.300 -0.011 0.000 1.172 97 D CA 0.386 54.380 54.000 -0.010 0.000 0.878 97 D CB 0.617 41.413 40.800 -0.007 0.000 1.204 97 D HN 0.787 nan 8.370 nan 0.000 0.453 98 C N 0.821 120.112 119.300 -0.015 0.000 2.854 98 C HA 0.191 4.573 4.460 -0.130 0.000 0.317 98 C C -2.239 172.741 174.990 -0.017 0.000 1.273 98 C CA -0.867 58.142 59.018 -0.015 0.000 1.203 98 C CB 0.544 28.273 27.740 -0.017 0.000 1.308 98 C HN 0.385 nan 8.230 nan 0.000 0.468 99 P HA -0.060 nan 4.420 nan 0.000 0.221 99 P C 1.312 178.602 177.300 -0.016 0.000 1.150 99 P CA 1.647 64.738 63.100 -0.015 0.000 0.800 99 P CB 0.037 31.729 31.700 -0.013 0.000 0.787 100 K N 0.443 120.829 120.400 -0.023 0.000 2.026 100 K HA -0.054 4.188 4.320 -0.130 0.000 0.208 100 K C 2.249 178.834 176.600 -0.025 0.000 1.048 100 K CA 1.639 57.907 56.287 -0.031 0.000 0.929 100 K CB -1.120 31.351 32.500 -0.049 0.000 0.713 100 K HN 0.095 nan 8.250 nan 0.000 0.439 101 A N 1.755 124.561 122.820 -0.024 0.000 1.969 101 A HA -0.116 4.126 4.320 -0.130 0.000 0.218 101 A C 2.177 179.757 177.584 -0.008 0.000 1.169 101 A CA 0.931 52.959 52.037 -0.016 0.000 0.635 101 A CB -0.225 18.763 19.000 -0.020 0.000 0.810 101 A HN 0.133 nan 8.150 nan 0.000 0.445 102 R N -0.486 120.006 120.500 -0.013 0.000 2.096 102 R HA -0.089 4.173 4.340 -0.130 0.000 0.235 102 R C 2.352 178.651 176.300 -0.002 0.000 1.127 102 R CA 1.321 57.413 56.100 -0.014 0.000 0.968 102 R CB -0.550 29.739 30.300 -0.018 0.000 0.861 102 R HN 0.614 nan 8.270 nan 0.000 0.440 103 R N 1.226 121.729 120.500 0.005 0.000 2.070 103 R HA -0.170 4.092 4.340 -0.130 0.000 0.232 103 R C 2.141 178.468 176.300 0.045 0.000 1.138 103 R CA 1.951 58.063 56.100 0.020 0.000 0.936 103 R CB -0.272 30.036 30.300 0.013 0.000 0.839 103 R HN 0.278 nan 8.270 nan 0.000 0.429 104 E N -0.102 120.127 120.200 0.049 0.000 2.097 104 E HA -0.186 4.086 4.350 -0.130 0.000 0.196 104 E C 1.817 178.490 176.600 0.122 0.000 1.000 104 E CA 1.900 58.359 56.400 0.099 0.000 0.804 104 E CB 0.046 29.795 29.700 0.083 0.000 0.740 104 E HN 0.259 nan 8.360 nan 0.000 0.454 105 V N 1.017 120.972 119.914 0.069 0.000 2.323 105 V HA -0.206 3.836 4.120 -0.130 0.000 0.244 105 V C 2.442 178.584 176.094 0.080 0.000 1.041 105 V CA 2.127 64.460 62.300 0.055 0.000 1.025 105 V CB -0.648 31.169 31.823 -0.010 0.000 0.656 105 V HN 0.340 nan 8.190 nan 0.000 0.451 106 E N 0.112 120.348 120.200 0.059 0.000 2.051 106 E HA -0.200 4.072 4.350 -0.130 0.000 0.192 106 E C 2.243 178.912 176.600 0.115 0.000 0.991 106 E CA 1.386 57.837 56.400 0.085 0.000 0.799 106 E CB -0.076 29.652 29.700 0.047 0.000 0.748 106 E HN 0.538 nan 8.360 nan 0.000 0.449 107 L N -0.456 120.811 121.223 0.073 0.000 1.988 107 L HA -0.200 4.062 4.340 -0.130 0.000 0.207 107 L C 2.660 179.449 176.870 -0.135 0.000 1.071 107 L CA 1.757 56.615 54.840 0.029 0.000 0.744 107 L CB -0.825 41.287 42.059 0.087 0.000 0.893 107 L HN 0.336 nan 8.230 nan 0.000 0.433 108 H N -0.829 118.026 119.070 -0.360 0.000 2.357 108 H HA -0.309 4.171 4.556 -0.127 0.000 0.296 108 H C 2.210 177.343 175.328 -0.325 0.000 1.108 108 H CA 2.001 57.602 56.048 -0.745 0.000 1.273 108 H CB -0.082 29.474 29.762 -0.342 0.000 1.367 108 H HN 0.477 nan 8.280 nan 0.000 0.498 109 W N 2.111 123.348 121.300 -0.106 0.000 2.358 109 W HA -0.188 4.394 4.660 -0.130 0.000 0.303 109 W C 1.887 178.370 176.519 -0.061 0.000 1.208 109 W CA 1.317 58.605 57.345 -0.095 0.000 1.274 109 W CB -0.171 29.235 29.460 -0.091 0.000 1.138 109 W HN 0.256 nan 8.180 nan 0.000 0.515 110 R N 0.481 120.971 120.500 -0.017 0.000 2.083 110 R HA -0.157 4.105 4.340 -0.130 0.000 0.237 110 R C 2.476 178.733 176.300 -0.071 0.000 1.137 110 R CA 1.833 57.886 56.100 -0.079 0.000 0.951 110 R CB -1.276 29.039 30.300 0.025 0.000 0.851 110 R HN 0.162 nan 8.270 nan 0.000 0.434 111 A N 0.799 123.566 122.820 -0.089 0.000 2.024 111 A HA -0.143 4.099 4.320 -0.130 0.000 0.220 111 A C 2.147 179.670 177.584 -0.102 0.000 1.164 111 A CA 1.431 53.460 52.037 -0.014 0.000 0.643 111 A CB -0.488 18.375 19.000 -0.228 0.000 0.806 111 A HN 0.250 nan 8.150 nan 0.000 0.451 112 S N -0.834 114.748 115.700 -0.196 0.000 2.520 112 S HA -0.142 4.250 4.470 -0.130 0.000 0.249 112 S C 1.933 176.365 174.600 -0.281 0.000 0.983 112 S CA 1.072 59.149 58.200 -0.205 0.000 0.958 112 S CB -0.327 62.662 63.200 -0.351 0.000 0.750 112 S HN 0.631 nan 8.310 nan 0.000 0.527 113 Q N -0.526 119.071 119.800 -0.338 0.000 2.250 113 Q HA 0.082 4.344 4.340 -0.130 0.000 0.200 113 Q C 1.162 176.870 176.000 -0.486 0.000 0.941 113 Q CA 0.140 55.714 55.803 -0.382 0.000 0.872 113 Q CB -0.389 28.155 28.738 -0.324 0.000 0.965 113 Q HN 0.559 nan 8.270 nan 0.000 0.480 114 C N 3.491 122.366 119.300 -0.709 0.000 2.592 114 C HA 0.018 4.400 4.460 -0.130 0.000 0.408 114 C C -0.984 173.827 174.990 -0.297 0.000 1.436 114 C CA -1.251 57.392 59.018 -0.624 0.000 1.595 114 C CB 0.112 27.558 27.740 -0.489 0.000 2.487 114 C HN 0.243 nan 8.230 nan 0.000 0.610 115 P HA -0.144 nan 4.420 nan 0.000 0.218 115 P C 0.732 177.807 177.300 -0.375 0.000 1.146 115 P CA 1.669 64.592 63.100 -0.295 0.000 0.820 115 P CB -0.162 31.338 31.700 -0.332 0.000 0.778 116 H N -1.660 117.361 119.070 -0.081 0.000 2.537 116 H HA 0.285 4.763 4.556 -0.130 0.000 0.295 116 H C 0.545 175.856 175.328 -0.029 0.000 1.054 116 H CA 0.047 56.063 56.048 -0.053 0.000 1.156 116 H CB 0.061 29.795 29.762 -0.047 0.000 1.468 116 H HN 0.196 nan 8.280 nan 0.000 0.551 117 I N 1.046 121.642 120.570 0.044 0.000 2.533 117 I HA 0.046 4.139 4.170 -0.130 0.000 0.290 117 I C 0.308 176.500 176.117 0.124 0.000 1.056 117 I CA -1.000 60.369 61.300 0.116 0.000 1.057 117 I CB 3.259 41.359 38.000 0.166 0.000 1.240 117 I HN -0.185 nan 8.210 nan 0.000 0.423 118 V N 7.342 127.375 119.914 0.197 0.000 2.583 118 V HA -0.016 4.026 4.120 -0.130 0.000 0.302 118 V C 0.721 176.962 176.094 0.245 0.000 1.033 118 V CA 0.368 62.796 62.300 0.214 0.000 1.194 118 V CB 0.046 32.026 31.823 0.263 0.000 0.879 118 V HN 0.738 nan 8.190 nan 0.000 0.482 119 R N 5.688 126.254 120.500 0.111 0.000 2.570 119 R HA 0.323 4.585 4.340 -0.130 0.000 0.277 119 R C -0.059 176.257 176.300 0.028 0.000 1.039 119 R CA -0.091 56.037 56.100 0.046 0.000 1.065 119 R CB 0.454 30.767 30.300 0.022 0.000 0.964 119 R HN 0.755 nan 8.270 nan 0.000 0.428 120 I N 3.817 124.375 120.570 -0.020 0.000 2.315 120 I HA 0.026 4.118 4.170 -0.130 0.000 0.291 120 I C 0.964 177.160 176.117 0.133 0.000 1.006 120 I CA -0.197 61.107 61.300 0.006 0.000 1.265 120 I CB 1.812 39.839 38.000 0.045 0.000 1.387 120 I HN 0.531 nan 8.210 nan 0.000 0.475 121 V N 5.043 124.980 119.914 0.039 0.000 2.492 121 V HA 0.110 4.152 4.120 -0.130 0.000 0.241 121 V C 0.254 176.341 176.094 -0.012 0.000 1.041 121 V CA 1.290 63.594 62.300 0.006 0.000 1.057 121 V CB -0.004 31.718 31.823 -0.170 0.000 0.711 121 V HN 0.714 nan 8.190 nan 0.000 0.468 122 D N -1.399 118.949 120.400 -0.087 0.000 2.753 122 D HA 0.509 5.071 4.640 -0.130 0.000 0.224 122 D C -1.422 174.773 176.300 -0.176 0.000 1.213 122 D CA -0.031 53.875 54.000 -0.156 0.000 0.833 122 D CB 3.243 43.988 40.800 -0.091 0.000 1.607 122 D HN -0.072 nan 8.370 nan 0.000 0.463 123 V N 1.787 121.509 119.914 -0.320 0.000 2.656 123 V HA 0.451 4.493 4.120 -0.130 0.000 0.307 123 V C -1.232 174.663 176.094 -0.331 0.000 1.051 123 V CA -0.675 61.483 62.300 -0.236 0.000 0.893 123 V CB 1.897 33.566 31.823 -0.256 0.000 0.999 123 V HN 0.476 nan 8.190 nan 0.000 0.426 124 Y N 1.760 121.987 120.300 -0.122 0.000 2.349 124 Y HA 0.360 4.832 4.550 -0.130 0.000 0.324 124 Y C 0.285 176.144 175.900 -0.068 0.000 1.005 124 Y CA -0.368 57.681 58.100 -0.086 0.000 1.240 124 Y CB 1.675 40.092 38.460 -0.073 0.000 1.117 124 Y HN 0.672 nan 8.280 nan 0.000 0.463 125 E N 4.077 124.303 120.200 0.042 0.000 2.223 125 E HA 0.249 4.521 4.350 -0.130 0.000 0.282 125 E C -0.882 175.765 176.600 0.079 0.000 1.046 125 E CA 0.257 56.680 56.400 0.038 0.000 0.857 125 E CB 0.546 30.243 29.700 -0.005 0.000 1.055 125 E HN 0.802 nan 8.360 nan 0.000 0.409 126 N N 2.843 121.588 118.700 0.075 0.000 3.278 126 N HA 0.468 5.131 4.740 -0.130 0.000 0.307 126 N C -1.920 173.631 175.510 0.070 0.000 1.551 126 N CA -0.811 52.286 53.050 0.078 0.000 0.794 126 N CB 1.015 39.550 38.487 0.080 0.000 1.770 126 N HN 0.184 nan 8.380 nan 0.000 0.612 127 L N 1.675 122.946 121.223 0.081 0.000 2.441 127 L HA 0.470 4.732 4.340 -0.130 0.000 0.270 127 L C -1.936 175.009 176.870 0.125 0.000 0.973 127 L CA -0.448 54.441 54.840 0.082 0.000 0.842 127 L CB 0.934 43.019 42.059 0.043 0.000 1.239 127 L HN 0.568 nan 8.230 nan 0.000 0.406 128 Y N 4.800 125.099 120.300 -0.003 0.000 2.386 128 Y HA 0.573 5.045 4.550 -0.129 0.000 0.334 128 Y C 0.655 176.554 175.900 -0.003 0.000 1.002 128 Y CA -0.326 57.772 58.100 -0.004 0.000 1.068 128 Y CB 1.931 40.387 38.460 -0.007 0.000 1.203 128 Y HN 0.889 nan 8.280 nan 0.000 0.443 129 A N 4.018 126.627 122.820 -0.351 0.000 2.511 129 A HA -0.096 4.146 4.320 -0.130 0.000 0.297 129 A C 1.555 179.117 177.584 -0.036 0.000 1.476 129 A CA 1.609 53.536 52.037 -0.182 0.000 0.757 129 A CB -2.149 16.797 19.000 -0.090 0.000 1.072 129 A HN 2.438 nan 8.150 nan 0.000 0.413 130 G N -1.686 107.092 108.800 -0.037 0.000 2.352 130 G HA2 -0.298 3.584 3.960 -0.130 0.000 0.295 130 G HA3 -0.298 3.584 3.960 -0.130 0.000 0.295 130 G C 0.263 175.175 174.900 0.020 0.000 0.991 130 G CA 1.552 46.648 45.100 -0.006 0.000 0.796 130 G HN 1.192 nan 8.290 nan 0.000 0.511 131 R N -0.198 120.332 120.500 0.050 0.000 2.589 131 R HA 0.521 4.784 4.340 -0.130 0.000 0.293 131 R C 0.498 176.835 176.300 0.063 0.000 0.963 131 R CA -0.918 55.217 56.100 0.058 0.000 0.905 131 R CB 0.727 31.074 30.300 0.077 0.000 1.144 131 R HN 0.048 nan 8.270 nan 0.000 0.459 132 K N 1.530 121.954 120.400 0.039 0.000 2.484 132 K HA 0.081 4.323 4.320 -0.130 0.000 0.280 132 K C -0.685 175.934 176.600 0.032 0.000 1.013 132 K CA 0.425 56.730 56.287 0.031 0.000 1.029 132 K CB 0.384 32.893 32.500 0.015 0.000 0.902 132 K HN 0.539 nan 8.250 nan 0.000 0.481 133 C N 4.470 123.789 119.300 0.031 0.000 2.607 133 C HA 0.383 4.765 4.460 -0.130 0.000 0.350 133 C C -0.382 174.616 174.990 0.013 0.000 1.101 133 C CA -0.859 58.172 59.018 0.022 0.000 1.282 133 C CB 0.671 28.435 27.740 0.041 0.000 1.825 133 C HN 0.689 nan 8.230 nan 0.000 0.460 134 L N 4.922 126.142 121.223 -0.005 0.000 2.272 134 L HA 0.585 4.847 4.340 -0.130 0.000 0.289 134 L C -0.626 176.235 176.870 -0.015 0.000 1.032 134 L CA -0.173 54.662 54.840 -0.009 0.000 0.810 134 L CB 0.743 42.789 42.059 -0.022 0.000 1.205 134 L HN 0.492 nan 8.230 nan 0.000 0.422 135 L N 5.989 127.217 121.223 0.009 0.000 2.345 135 L HA 0.517 4.779 4.340 -0.130 0.000 0.274 135 L C -0.363 176.509 176.870 0.004 0.000 0.999 135 L CA -0.445 54.389 54.840 -0.010 0.000 0.849 135 L CB 1.698 43.745 42.059 -0.020 0.000 1.220 135 L HN 0.534 nan 8.230 nan 0.000 0.422 136 I N 3.247 123.793 120.570 -0.039 0.000 2.365 136 I HA 0.223 4.315 4.170 -0.130 0.000 0.291 136 I C 0.123 176.183 176.117 -0.095 0.000 1.004 136 I CA -0.631 60.633 61.300 -0.060 0.000 1.311 136 I CB 2.034 39.992 38.000 -0.069 0.000 1.401 136 I HN 0.214 nan 8.210 nan 0.000 0.491 137 V N 7.623 127.463 119.914 -0.125 0.000 2.277 137 V HA 0.299 4.341 4.120 -0.130 0.000 0.269 137 V C 0.295 176.300 176.094 -0.148 0.000 1.036 137 V CA -0.302 61.865 62.300 -0.220 0.000 0.821 137 V CB 0.623 32.196 31.823 -0.416 0.000 1.052 137 V HN 0.666 nan 8.190 nan 0.000 0.462 138 M N 3.742 123.308 119.600 -0.057 0.000 2.274 138 M HA 0.340 4.742 4.480 -0.130 0.000 0.344 138 M C 0.800 177.209 176.300 0.182 0.000 1.161 138 M CA -0.159 55.158 55.300 0.029 0.000 1.126 138 M CB 0.903 33.535 32.600 0.053 0.000 1.522 138 M HN 0.763 nan 8.290 nan 0.000 0.461 139 E N 1.046 121.389 120.200 0.239 0.000 2.468 139 E HA -0.024 4.248 4.350 -0.130 0.000 0.263 139 E C -1.108 175.617 176.600 0.209 0.000 1.192 139 E CA -0.471 56.154 56.400 0.376 0.000 1.016 139 E CB 0.656 30.495 29.700 0.233 0.000 0.980 139 E HN 0.641 nan 8.360 nan 0.000 0.467 140 C N 2.855 122.200 119.300 0.074 0.000 2.322 140 C HA 0.510 4.893 4.460 -0.130 0.000 0.324 140 C C -0.613 174.365 174.990 -0.019 0.000 1.284 140 C CA -0.618 58.391 59.018 -0.014 0.000 1.606 140 C CB -0.830 26.825 27.740 -0.142 0.000 2.251 140 C HN 0.603 nan 8.230 nan 0.000 0.502 141 L N 6.490 127.716 121.223 0.005 0.000 2.342 141 L HA 0.446 4.708 4.340 -0.130 0.000 0.276 141 L C -0.055 176.824 176.870 0.016 0.000 0.997 141 L CA -0.313 54.538 54.840 0.018 0.000 0.838 141 L CB 1.526 43.608 42.059 0.037 0.000 1.224 141 L HN 0.695 nan 8.230 nan 0.000 0.416 142 D N 1.142 121.549 120.400 0.012 0.000 2.388 142 D HA -0.014 4.548 4.640 -0.130 0.000 0.208 142 D C 1.941 178.262 176.300 0.036 0.000 1.035 142 D CA 0.482 54.491 54.000 0.016 0.000 0.875 142 D CB 0.118 40.919 40.800 0.002 0.000 0.984 142 D HN 0.532 nan 8.370 nan 0.000 0.508 143 G N 0.581 109.413 108.800 0.054 0.000 2.950 143 G HA2 0.030 3.913 3.960 -0.130 0.000 0.225 143 G HA3 0.030 3.913 3.960 -0.130 0.000 0.225 143 G C 1.042 176.001 174.900 0.099 0.000 1.069 143 G CA 1.132 46.279 45.100 0.078 0.000 0.716 143 G HN 0.908 nan 8.290 nan 0.000 0.644 144 G N -1.339 107.521 108.800 0.099 0.000 2.663 144 G HA2 -0.029 3.853 3.960 -0.130 0.000 0.686 144 G HA3 -0.029 3.853 3.960 -0.130 0.000 0.686 144 G C -0.389 174.580 174.900 0.114 0.000 1.246 144 G CA -0.254 44.897 45.100 0.084 0.000 0.795 144 G HN 0.544 nan 8.290 nan 0.000 0.627 145 E N 0.040 120.274 120.200 0.057 0.000 2.436 145 E HA 0.184 4.456 4.350 -0.130 0.000 0.262 145 E C 1.681 178.301 176.600 0.034 0.000 1.063 145 E CA -0.081 56.321 56.400 0.004 0.000 0.944 145 E CB 0.923 30.606 29.700 -0.029 0.000 0.950 145 E HN 0.663 nan 8.360 nan 0.000 0.444 146 L N 2.634 123.795 121.223 -0.104 0.000 2.021 146 L HA -0.251 4.011 4.340 -0.130 0.000 0.215 146 L C 1.648 178.583 176.870 0.109 0.000 1.074 146 L CA 1.913 56.715 54.840 -0.063 0.000 0.760 146 L CB -0.371 41.459 42.059 -0.380 0.000 0.889 146 L HN 0.649 nan 8.230 nan 0.000 0.433 147 F N -1.609 118.356 119.950 0.025 0.000 2.512 147 F HA -0.068 4.381 4.527 -0.130 0.000 0.296 147 F C 2.279 178.067 175.800 -0.019 0.000 1.110 147 F CA 0.146 58.138 58.000 -0.013 0.000 1.446 147 F CB -0.271 38.726 39.000 -0.004 0.000 1.092 147 F HN 0.085 nan 8.300 nan 0.000 0.554 148 S N 0.856 116.653 115.700 0.162 0.000 2.380 148 S HA -0.276 4.117 4.470 -0.130 0.000 0.217 148 S C 1.875 176.504 174.600 0.048 0.000 1.036 148 S CA 1.279 59.531 58.200 0.086 0.000 1.050 148 S CB -0.616 62.621 63.200 0.062 0.000 1.016 148 S HN 0.265 nan 8.310 nan 0.000 0.419 149 R N 0.505 121.032 120.500 0.046 0.000 2.226 149 R HA -0.081 4.181 4.340 -0.130 0.000 0.246 149 R C 1.496 177.741 176.300 -0.092 0.000 1.161 149 R CA 1.095 57.167 56.100 -0.047 0.000 0.997 149 R CB -0.201 30.010 30.300 -0.148 0.000 0.870 149 R HN 0.316 nan 8.270 nan 0.000 0.465 150 I N 0.649 121.180 120.570 -0.065 0.000 3.265 150 I HA -0.104 3.988 4.170 -0.130 0.000 0.282 150 I C 0.815 176.844 176.117 -0.147 0.000 1.207 150 I CA 0.650 61.835 61.300 -0.192 0.000 1.449 150 I CB -0.501 37.266 38.000 -0.389 0.000 1.121 150 I HN 0.286 nan 8.210 nan 0.000 0.442 151 Q N 3.196 122.956 119.800 -0.066 0.000 3.223 151 Q HA 0.212 4.474 4.340 -0.130 0.000 0.299 151 Q C -1.367 174.612 176.000 -0.035 0.000 1.385 151 Q CA -0.075 55.700 55.803 -0.046 0.000 0.942 151 Q CB -0.711 28.019 28.738 -0.013 0.000 1.748 151 Q HN 0.488 nan 8.270 nan 0.000 0.523 152 D N -0.849 119.523 120.400 -0.046 0.000 2.898 152 D HA 0.486 5.048 4.640 -0.130 0.000 0.254 152 D C -0.829 175.451 176.300 -0.034 0.000 1.107 152 D CA -0.774 53.206 54.000 -0.033 0.000 0.729 152 D CB 0.593 41.376 40.800 -0.028 0.000 1.734 152 D HN 0.423 nan 8.370 nan 0.000 0.452 158 F N 4.037 123.970 119.950 -0.029 0.000 2.434 158 F HA 0.526 4.974 4.527 -0.131 0.000 0.358 158 F C 1.009 176.800 175.800 -0.014 0.000 1.136 158 F CA 0.405 58.396 58.000 -0.016 0.000 1.157 158 F CB 0.640 39.632 39.000 -0.013 0.000 1.167 158 F HN 0.654 nan 8.300 nan 0.000 0.539 159 T N 1.281 115.662 114.554 -0.289 0.000 2.943 159 T HA 0.249 4.522 4.350 -0.130 0.000 0.284 159 T C 1.103 175.531 174.700 -0.454 0.000 1.015 159 T CA -0.604 61.317 62.100 -0.298 0.000 1.042 159 T CB 1.462 70.248 68.868 -0.137 0.000 1.055 159 T HN 0.734 nan 8.240 nan 0.000 0.500 160 E N 0.504 120.554 120.200 -0.249 0.000 2.114 160 E HA -0.287 3.985 4.350 -0.130 0.000 0.199 160 E C 2.193 178.724 176.600 -0.115 0.000 1.008 160 E CA 1.421 57.766 56.400 -0.091 0.000 0.810 160 E CB -0.044 29.704 29.700 0.080 0.000 0.739 160 E HN 0.710 nan 8.360 nan 0.000 0.456 161 R N 0.856 121.264 120.500 -0.153 0.000 2.094 161 R HA -0.224 4.038 4.340 -0.130 0.000 0.239 161 R C 2.047 178.221 176.300 -0.209 0.000 1.137 161 R CA 2.349 58.329 56.100 -0.200 0.000 0.943 161 R CB -0.192 30.029 30.300 -0.132 0.000 0.850 161 R HN 0.209 nan 8.270 nan 0.000 0.433 162 E N -0.359 119.739 120.200 -0.170 0.000 2.038 162 E HA -0.215 4.057 4.350 -0.130 0.000 0.195 162 E C 2.037 178.629 176.600 -0.013 0.000 1.000 162 E CA 1.478 57.855 56.400 -0.038 0.000 0.803 162 E CB -0.296 29.483 29.700 0.133 0.000 0.750 162 E HN 0.531 nan 8.360 nan 0.000 0.448 163 A N 1.016 123.694 122.820 -0.237 0.000 1.917 163 A HA -0.298 3.944 4.320 -0.130 0.000 0.219 163 A C 2.287 179.884 177.584 0.023 0.000 1.182 163 A CA 2.240 54.283 52.037 0.010 0.000 0.633 163 A CB -0.942 18.013 19.000 -0.074 0.000 0.819 163 A HN 0.307 nan 8.150 nan 0.000 0.448 164 S N -0.300 115.193 115.700 -0.344 0.000 2.356 164 S HA -0.228 4.164 4.470 -0.130 0.000 0.223 164 S C 1.830 176.175 174.600 -0.425 0.000 1.032 164 S CA 1.680 59.331 58.200 -0.915 0.000 1.005 164 S CB -0.527 61.673 63.200 -1.666 0.000 0.867 164 S HN 0.650 nan 8.310 nan 0.000 0.449 165 E N 0.308 120.347 120.200 -0.268 0.000 2.118 165 E HA -0.123 4.149 4.350 -0.130 0.000 0.195 165 E C 1.975 178.549 176.600 -0.043 0.000 0.992 165 E CA 1.398 57.716 56.400 -0.136 0.000 0.804 165 E CB -0.349 29.308 29.700 -0.071 0.000 0.741 165 E HN 0.539 nan 8.360 nan 0.000 0.458 166 I N 0.622 121.216 120.570 0.040 0.000 2.076 166 I HA -0.328 3.765 4.170 -0.130 0.000 0.237 166 I C 2.334 178.477 176.117 0.043 0.000 1.059 166 I CA 1.231 62.584 61.300 0.088 0.000 1.317 166 I CB -0.269 37.856 38.000 0.207 0.000 1.037 166 I HN 0.144 nan 8.210 nan 0.000 0.398 167 M N 0.082 119.741 119.600 0.099 0.000 2.108 167 M HA -0.299 4.103 4.480 -0.130 0.000 0.257 167 M C 2.274 178.656 176.300 0.138 0.000 1.071 167 M CA 1.695 57.111 55.300 0.195 0.000 1.093 167 M CB -1.369 31.453 32.600 0.370 0.000 1.345 167 M HN 0.205 nan 8.290 nan 0.000 0.403 168 K N 0.110 120.505 120.400 -0.009 0.000 2.044 168 K HA -0.199 4.043 4.320 -0.130 0.000 0.210 168 K C 2.183 178.723 176.600 -0.100 0.000 1.049 168 K CA 2.302 58.559 56.287 -0.049 0.000 0.927 168 K CB -0.113 32.317 32.500 -0.118 0.000 0.713 168 K HN 0.446 nan 8.250 nan 0.000 0.443 169 S N 0.433 116.011 115.700 -0.203 0.000 2.371 169 S HA -0.105 4.287 4.470 -0.130 0.000 0.224 169 S C 2.061 176.423 174.600 -0.397 0.000 1.029 169 S CA 1.099 58.974 58.200 -0.541 0.000 0.978 169 S CB -0.579 62.316 63.200 -0.509 0.000 0.833 169 S HN 0.371 nan 8.310 nan 0.000 0.466 170 I N 2.430 122.897 120.570 -0.172 0.000 2.151 170 I HA -0.140 3.952 4.170 -0.130 0.000 0.243 170 I C 2.941 179.002 176.117 -0.094 0.000 1.080 170 I CA 1.346 62.573 61.300 -0.121 0.000 1.339 170 I CB -1.411 36.543 38.000 -0.076 0.000 1.039 170 I HN 0.512 nan 8.210 nan 0.000 0.409 171 G N 0.535 109.339 108.800 0.007 0.000 2.491 171 G HA2 -0.306 3.576 3.960 -0.130 0.000 0.218 171 G HA3 -0.306 3.576 3.960 -0.130 0.000 0.218 171 G C 1.486 176.399 174.900 0.022 0.000 1.180 171 G CA 0.985 46.136 45.100 0.085 0.000 0.774 171 G HN 0.361 nan 8.290 nan 0.000 0.562 172 E N 0.259 120.443 120.200 -0.027 0.000 2.219 172 E HA -0.069 4.204 4.350 -0.130 0.000 0.198 172 E C 2.711 179.351 176.600 0.066 0.000 0.998 172 E CA 1.143 57.552 56.400 0.014 0.000 0.818 172 E CB -0.182 29.504 29.700 -0.023 0.000 0.741 172 E HN 0.446 nan 8.360 nan 0.000 0.477 173 A N 0.354 123.183 122.820 0.015 0.000 1.874 173 A HA -0.098 4.144 4.320 -0.130 0.000 0.214 173 A C 1.971 179.582 177.584 0.045 0.000 1.189 173 A CA 0.792 52.870 52.037 0.068 0.000 0.615 173 A CB -0.201 18.818 19.000 0.032 0.000 0.830 173 A HN 0.144 nan 8.150 nan 0.000 0.443 174 I N 0.494 121.015 120.570 -0.082 0.000 2.286 174 I HA -0.254 3.838 4.170 -0.130 0.000 0.248 174 I C 2.599 178.561 176.117 -0.259 0.000 1.115 174 I CA 1.860 63.010 61.300 -0.250 0.000 1.392 174 I CB -1.529 36.238 38.000 -0.388 0.000 1.065 174 I HN 0.624 nan 8.210 nan 0.000 0.418 175 Q N 0.617 120.371 119.800 -0.077 0.000 2.030 175 Q HA -0.285 3.978 4.340 -0.130 0.000 0.204 175 Q C 2.515 178.556 176.000 0.068 0.000 0.986 175 Q CA 1.952 57.758 55.803 0.006 0.000 0.843 175 Q CB -0.488 28.297 28.738 0.078 0.000 0.904 175 Q HN 0.435 nan 8.270 nan 0.000 0.420 176 Y N 0.942 121.252 120.300 0.017 0.000 2.081 176 Y HA -0.311 4.168 4.550 -0.117 0.000 0.280 176 Y C 1.941 177.883 175.900 0.070 0.000 1.163 176 Y CA 2.105 60.230 58.100 0.042 0.000 1.135 176 Y CB -0.400 38.086 38.460 0.043 0.000 0.970 176 Y HN 0.157 nan 8.280 nan 0.000 0.498 177 L N -0.901 120.429 121.223 0.179 0.000 1.956 177 L HA -0.376 3.886 4.340 -0.130 0.000 0.216 177 L C 2.513 179.498 176.870 0.191 0.000 1.073 177 L CA 2.205 57.163 54.840 0.197 0.000 0.762 177 L CB -1.073 41.160 42.059 0.289 0.000 0.889 177 L HN 0.421 nan 8.230 nan 0.000 0.433 178 H N -0.931 118.154 119.070 0.025 0.000 2.387 178 H HA -0.148 4.373 4.556 -0.059 0.000 0.299 178 H C 2.486 177.788 175.328 -0.043 0.000 1.099 178 H CA 1.229 57.278 56.048 0.002 0.000 1.315 178 H CB -0.005 29.769 29.762 0.020 0.000 1.380 178 H HN 0.443 nan 8.280 nan 0.000 0.513 179 S N 1.315 117.041 115.700 0.043 0.000 2.507 179 S HA -0.073 4.319 4.470 -0.130 0.000 0.235 179 S C 1.577 176.092 174.600 -0.141 0.000 0.988 179 S CA 0.806 58.971 58.200 -0.058 0.000 0.944 179 S CB -0.667 62.480 63.200 -0.088 0.000 0.762 179 S HN 0.579 nan 8.310 nan 0.000 0.526 180 I N -2.382 118.087 120.570 -0.169 0.000 3.762 180 I HA 0.490 4.582 4.170 -0.130 0.000 0.333 180 I C -0.472 175.611 176.117 -0.057 0.000 1.566 180 I CA -0.822 60.384 61.300 -0.157 0.000 1.129 180 I CB -1.100 36.746 38.000 -0.258 0.000 1.218 180 I HN 0.002 nan 8.210 nan 0.000 0.456 181 N N 1.484 120.168 118.700 -0.027 0.000 2.738 181 N HA -0.166 4.497 4.740 -0.130 0.000 0.249 181 N C -0.909 174.609 175.510 0.013 0.000 1.047 181 N CA 0.737 53.777 53.050 -0.016 0.000 0.707 181 N CB -1.235 37.235 38.487 -0.029 0.000 0.937 181 N HN 0.532 nan 8.380 nan 0.000 0.545 182 I N -0.143 120.470 120.570 0.072 0.000 2.608 182 I HA 0.683 4.775 4.170 -0.130 0.000 0.295 182 I C 0.077 176.302 176.117 0.180 0.000 1.049 182 I CA -0.804 60.569 61.300 0.122 0.000 1.063 182 I CB 2.000 40.108 38.000 0.181 0.000 1.248 182 I HN 0.142 nan 8.210 nan 0.000 0.424 183 A N 3.676 126.570 122.820 0.124 0.000 2.317 183 A HA 0.369 4.612 4.320 -0.130 0.000 0.327 183 A C 0.500 178.200 177.584 0.193 0.000 1.178 183 A CA -0.341 51.789 52.037 0.154 0.000 0.817 183 A CB 0.425 19.445 19.000 0.034 0.000 1.189 183 A HN 0.926 nan 8.150 nan 0.000 0.489 184 H N 1.774 120.918 119.070 0.125 0.000 2.372 184 H HA -0.009 4.466 4.556 -0.135 0.000 0.301 184 H C 0.733 176.066 175.328 0.008 0.000 1.065 184 H CA 1.712 57.760 56.048 -0.001 0.000 1.364 184 H CB 0.112 29.805 29.762 -0.115 0.000 1.406 184 H HN 0.932 nan 8.280 nan 0.000 0.521 185 R N -0.360 120.231 120.500 0.151 0.000 3.977 185 R HA -0.189 4.073 4.340 -0.130 0.000 0.428 185 R C -0.710 175.552 176.300 -0.062 0.000 1.079 185 R CA 1.190 57.323 56.100 0.056 0.000 1.269 185 R CB -1.320 29.019 30.300 0.066 0.000 1.856 185 R HN 0.354 nan 8.270 nan 0.000 0.551 186 D N -0.395 120.060 120.400 0.092 0.000 3.220 186 D HA 0.142 4.704 4.640 -0.130 0.000 0.309 186 D C -1.070 175.290 176.300 0.099 0.000 1.276 186 D CA -0.157 53.805 54.000 -0.064 0.000 0.736 186 D CB 0.820 41.443 40.800 -0.295 0.000 1.304 186 D HN -0.029 nan 8.370 nan 0.000 0.582 187 V N 3.544 123.465 119.914 0.011 0.000 2.276 187 V HA 0.213 4.255 4.120 -0.130 0.000 0.249 187 V C 0.520 176.555 176.094 -0.098 0.000 1.160 187 V CA -0.124 62.078 62.300 -0.163 0.000 1.042 187 V CB -0.171 31.531 31.823 -0.201 0.000 1.224 187 V HN 0.183 nan 8.190 nan 0.000 0.496 188 K N 4.526 124.870 120.400 -0.093 0.000 2.166 188 K HA 0.605 4.847 4.320 -0.130 0.000 0.245 188 K C -2.159 174.368 176.600 -0.122 0.000 0.967 188 K CA -1.997 54.252 56.287 -0.064 0.000 0.863 188 K CB 1.583 34.061 32.500 -0.035 0.000 1.107 188 K HN -0.007 nan 8.250 nan 0.000 0.436 189 P HA -0.266 nan 4.420 nan 0.000 0.219 189 P C 0.628 177.766 177.300 -0.270 0.000 1.158 189 P CA 1.674 64.564 63.100 -0.349 0.000 0.895 189 P CB 0.112 31.611 31.700 -0.334 0.000 0.792 190 E N -0.294 119.827 120.200 -0.132 0.000 2.169 190 E HA -0.212 4.060 4.350 -0.130 0.000 0.202 190 E C 1.228 177.778 176.600 -0.083 0.000 1.016 190 E CA 1.663 58.015 56.400 -0.080 0.000 0.817 190 E CB -1.053 28.634 29.700 -0.021 0.000 0.736 190 E HN 0.532 nan 8.360 nan 0.000 0.462 191 N N -0.372 118.268 118.700 -0.100 0.000 2.314 191 N HA 0.145 4.808 4.740 -0.130 0.000 0.200 191 N C -0.741 174.683 175.510 -0.143 0.000 1.135 191 N CA -0.091 52.905 53.050 -0.091 0.000 0.835 191 N CB 0.391 38.833 38.487 -0.075 0.000 0.989 191 N HN 0.020 nan 8.380 nan 0.000 0.478 192 L N 1.586 122.695 121.223 -0.189 0.000 2.287 192 L HA 0.517 4.779 4.340 -0.130 0.000 0.287 192 L C -0.676 176.068 176.870 -0.210 0.000 1.022 192 L CA -0.556 54.151 54.840 -0.222 0.000 0.814 192 L CB 1.138 43.026 42.059 -0.285 0.000 1.217 192 L HN -0.061 nan 8.230 nan 0.000 0.420 193 L N 2.440 123.547 121.223 -0.194 0.000 2.371 193 L HA 0.528 4.791 4.340 -0.130 0.000 0.262 193 L C -1.180 175.566 176.870 -0.206 0.000 1.006 193 L CA -0.893 53.867 54.840 -0.133 0.000 0.818 193 L CB 2.085 44.121 42.059 -0.038 0.000 1.354 193 L HN 0.296 nan 8.230 nan 0.000 0.415 194 Y N -0.156 120.136 120.300 -0.013 0.000 2.334 194 Y HA 0.162 4.635 4.550 -0.127 0.000 0.328 194 Y C 1.642 177.540 175.900 -0.002 0.000 1.130 194 Y CA -0.163 57.935 58.100 -0.003 0.000 1.163 194 Y CB 1.896 40.352 38.460 -0.007 0.000 1.207 194 Y HN 0.743 nan 8.280 nan 0.000 0.471 195 T N -1.653 113.004 114.554 0.170 0.000 2.708 195 T HA -0.070 4.202 4.350 -0.130 0.000 0.266 195 T C 0.765 175.507 174.700 0.071 0.000 1.037 195 T CA 1.408 63.559 62.100 0.086 0.000 1.146 195 T CB -0.303 68.600 68.868 0.059 0.000 0.865 195 T HN 0.565 nan 8.240 nan 0.000 0.435 196 S N 0.185 115.935 115.700 0.083 0.000 2.911 196 S HA 0.599 4.991 4.470 -0.130 0.000 0.319 196 S C -0.205 174.403 174.600 0.014 0.000 1.154 196 S CA -1.074 57.148 58.200 0.036 0.000 0.857 196 S CB 1.796 65.005 63.200 0.015 0.000 1.279 196 S HN 0.144 nan 8.310 nan 0.000 0.593 197 K N -0.292 120.099 120.400 -0.015 0.000 2.353 197 K HA 0.389 4.632 4.320 -0.130 0.000 0.195 197 K C 0.312 176.875 176.600 -0.062 0.000 1.031 197 K CA -0.311 55.947 56.287 -0.048 0.000 1.079 197 K CB -0.032 32.447 32.500 -0.034 0.000 0.857 197 K HN 0.221 nan 8.250 nan 0.000 0.535 198 R N 1.729 122.205 120.500 -0.039 0.000 2.802 198 R HA -0.040 4.222 4.340 -0.130 0.000 0.264 198 R C -1.594 174.672 176.300 -0.056 0.000 0.996 198 R CA -0.854 55.226 56.100 -0.034 0.000 1.123 198 R CB -0.090 30.203 30.300 -0.012 0.000 0.996 198 R HN 0.000 nan 8.270 nan 0.000 0.444 199 P HA 0.053 nan 4.420 nan 0.000 0.239 199 P C 0.040 177.330 177.300 -0.016 0.000 1.188 199 P CA 0.561 63.633 63.100 -0.046 0.000 0.794 199 P CB 0.267 31.948 31.700 -0.032 0.000 0.937 200 N N 0.247 118.946 118.700 -0.002 0.000 2.515 200 N HA 0.080 4.742 4.740 -0.130 0.000 0.191 200 N C 0.434 175.970 175.510 0.042 0.000 1.182 200 N CA -0.092 52.969 53.050 0.018 0.000 0.879 200 N CB -0.671 37.823 38.487 0.012 0.000 0.984 200 N HN 0.042 nan 8.380 nan 0.000 0.453 201 A N 0.011 122.858 122.820 0.045 0.000 2.429 201 A HA 0.386 4.628 4.320 -0.130 0.000 0.242 201 A C -0.046 177.669 177.584 0.219 0.000 1.088 201 A CA 0.116 52.221 52.037 0.112 0.000 0.784 201 A CB 0.232 19.282 19.000 0.083 0.000 1.038 201 A HN 0.287 nan 8.150 nan 0.000 0.501 202 I N 0.117 120.832 120.570 0.240 0.000 2.533 202 I HA 0.311 4.403 4.170 -0.130 0.000 0.290 202 I C -0.737 175.427 176.117 0.078 0.000 1.056 202 I CA -0.519 60.876 61.300 0.160 0.000 1.057 202 I CB 1.912 39.932 38.000 0.033 0.000 1.240 202 I HN 0.586 nan 8.210 nan 0.000 0.423 203 L N 7.373 128.567 121.223 -0.049 0.000 2.312 203 L HA 0.577 4.839 4.340 -0.130 0.000 0.281 203 L C -0.805 176.027 176.870 -0.064 0.000 1.070 203 L CA 0.245 54.883 54.840 -0.337 0.000 0.805 203 L CB 0.488 42.222 42.059 -0.542 0.000 1.174 203 L HN 0.517 nan 8.230 nan 0.000 0.434 204 K N 4.355 124.688 120.400 -0.112 0.000 2.508 204 K HA 0.547 4.789 4.320 -0.130 0.000 0.260 204 K C -1.769 174.796 176.600 -0.058 0.000 0.949 204 K CA -0.931 55.343 56.287 -0.022 0.000 0.834 204 K CB 2.497 34.995 32.500 -0.003 0.000 1.365 204 K HN 0.529 nan 8.250 nan 0.000 0.437 205 L N 0.390 121.594 121.223 -0.032 0.000 2.325 205 L HA 0.565 4.827 4.340 -0.130 0.000 0.278 205 L C -0.399 176.449 176.870 -0.037 0.000 1.023 205 L CA 0.374 55.150 54.840 -0.107 0.000 0.811 205 L CB 1.996 43.933 42.059 -0.204 0.000 1.249 205 L HN 0.668 nan 8.230 nan 0.000 0.431 206 T N 1.449 115.965 114.554 -0.062 0.000 2.773 206 T HA 0.417 4.689 4.350 -0.130 0.000 0.278 206 T C -1.400 173.312 174.700 0.021 0.000 1.011 206 T CA 0.025 62.154 62.100 0.048 0.000 1.014 206 T CB 0.882 69.805 68.868 0.091 0.000 1.293 206 T HN 0.900 nan 8.240 nan 0.000 0.554 207 D N 0.233 120.700 120.400 0.112 0.000 3.729 207 D HA -0.159 4.404 4.640 -0.130 0.000 0.242 207 D C -0.507 175.725 176.300 -0.114 0.000 1.091 207 D CA 0.387 54.445 54.000 0.097 0.000 1.096 207 D CB -1.317 39.549 40.800 0.110 0.000 0.901 207 D HN 0.421 nan 8.370 nan 0.000 0.416 208 F N 0.530 120.470 119.950 -0.017 0.000 2.696 208 F HA 0.335 4.780 4.527 -0.137 0.000 0.296 208 F C 2.261 178.019 175.800 -0.069 0.000 1.181 208 F CA 0.409 58.339 58.000 -0.117 0.000 1.411 208 F CB 0.513 39.454 39.000 -0.100 0.000 1.014 208 F HN 0.387 nan 8.300 nan 0.000 0.512 209 G N -1.435 107.383 108.800 0.030 0.000 2.920 209 G HA2 -0.097 3.786 3.960 -0.130 0.000 0.208 209 G HA3 -0.097 3.786 3.960 -0.130 0.000 0.208 209 G C 1.035 175.772 174.900 -0.272 0.000 1.159 209 G CA 0.341 45.390 45.100 -0.084 0.000 0.784 209 G HN 0.370 nan 8.290 nan 0.000 0.535 210 F N 0.445 120.311 119.950 -0.139 0.000 2.752 210 F HA 0.476 4.923 4.527 -0.134 0.000 0.310 210 F C 1.685 177.420 175.800 -0.109 0.000 1.097 210 F CA -0.700 57.227 58.000 -0.121 0.000 1.238 210 F CB 0.504 39.421 39.000 -0.139 0.000 1.061 210 F HN 0.094 nan 8.300 nan 0.000 0.591 211 A N 1.914 124.746 122.820 0.018 0.000 2.548 211 A HA 0.232 4.475 4.320 -0.130 0.000 0.247 211 A C 0.189 177.822 177.584 0.083 0.000 1.067 211 A CA 0.287 52.359 52.037 0.058 0.000 0.757 211 A CB -0.150 18.963 19.000 0.187 0.000 0.996 211 A HN 0.300 nan 8.150 nan 0.000 0.504 212 K N 1.584 122.029 120.400 0.076 0.000 2.221 212 K HA 0.425 4.667 4.320 -0.130 0.000 0.243 212 K C -0.070 176.560 176.600 0.050 0.000 0.968 212 K CA -0.635 55.685 56.287 0.054 0.000 0.846 212 K CB 1.783 34.306 32.500 0.039 0.000 1.141 212 K HN 0.897 nan 8.250 nan 0.000 0.434 213 E N -0.237 119.983 120.200 0.033 0.000 2.267 213 E HA 0.305 4.577 4.350 -0.130 0.000 0.258 213 E C -0.810 175.786 176.600 -0.007 0.000 1.074 213 E CA -0.861 55.550 56.400 0.018 0.000 0.915 213 E CB 0.962 30.674 29.700 0.019 0.000 1.186 213 E HN 0.386 nan 8.360 nan 0.000 0.439 214 T N 0.243 114.783 114.554 -0.023 0.000 3.427 214 T HA 0.163 4.436 4.350 -0.130 0.000 0.306 214 T C -0.668 174.007 174.700 -0.042 0.000 1.733 214 T CA -0.389 61.684 62.100 -0.046 0.000 1.599 214 T CB -0.490 68.331 68.868 -0.078 0.000 0.964 214 T HN 0.703 nan 8.240 nan 0.000 0.701 215 T N -0.410 114.127 114.554 -0.028 0.000 1.078 215 T HA -0.197 4.075 4.350 -0.130 0.000 0.725 215 T C 1.420 176.106 174.700 -0.023 0.000 0.986 215 T CA 0.573 62.660 62.100 -0.022 0.000 3.841 215 T CB -1.463 67.391 68.868 -0.023 0.000 2.111 215 T HN 0.710 nan 8.240 nan 0.000 0.364 216 S N 2.671 118.362 115.700 -0.015 0.000 2.335 216 S HA 0.319 4.711 4.470 -0.130 0.000 0.217 216 S C 1.429 176.022 174.600 -0.012 0.000 1.032 216 S CA 1.659 59.850 58.200 -0.014 0.000 0.985 216 S CB -1.140 62.055 63.200 -0.008 0.000 0.896 216 S HN 1.735 nan 8.310 nan 0.000 0.445 228 Y N 0.862 121.004 120.300 -0.263 0.000 2.556 228 Y HA -0.175 4.296 4.550 -0.131 0.000 0.290 228 Y C 1.348 177.218 175.900 -0.049 0.000 1.149 228 Y CA 1.207 59.245 58.100 -0.102 0.000 1.329 228 Y CB -0.937 37.537 38.460 0.024 0.000 0.975 228 Y HN 0.422 nan 8.280 nan 0.000 0.561 229 Y N -1.720 118.381 120.300 -0.330 0.000 2.444 229 Y HA 0.427 4.900 4.550 -0.128 0.000 0.249 229 Y C 0.738 176.570 175.900 -0.113 0.000 1.134 229 Y CA -1.180 56.804 58.100 -0.192 0.000 1.261 229 Y CB -0.909 37.363 38.460 -0.313 0.000 1.143 229 Y HN -0.078 nan 8.280 nan 0.000 0.523 230 V N 3.032 122.720 119.914 -0.378 0.000 2.681 230 V HA 0.249 4.291 4.120 -0.130 0.000 0.306 230 V C 0.815 176.882 176.094 -0.046 0.000 1.077 230 V CA -0.153 62.041 62.300 -0.177 0.000 1.224 230 V CB -0.343 31.342 31.823 -0.230 0.000 0.879 230 V HN 0.562 nan 8.190 nan 0.000 0.494 231 A N 8.033 130.853 122.820 -0.001 0.000 2.466 231 A HA 0.378 4.621 4.320 -0.130 0.000 0.238 231 A C -1.040 176.539 177.584 -0.008 0.000 1.074 231 A CA -0.469 51.574 52.037 0.009 0.000 0.774 231 A CB -0.347 18.665 19.000 0.019 0.000 1.015 231 A HN 0.822 nan 8.150 nan 0.000 0.498 232 P HA -0.185 nan 4.420 nan 0.000 0.216 232 P C 0.778 178.065 177.300 -0.021 0.000 1.150 232 P CA 1.872 64.965 63.100 -0.011 0.000 0.843 232 P CB 0.100 31.799 31.700 -0.002 0.000 0.787 233 E N -0.892 119.299 120.200 -0.015 0.000 2.150 233 E HA -0.093 4.179 4.350 -0.130 0.000 0.193 233 E C 1.882 178.470 176.600 -0.021 0.000 0.985 233 E CA 0.808 57.197 56.400 -0.019 0.000 0.814 233 E CB -1.080 28.617 29.700 -0.004 0.000 0.752 233 E HN 0.069 nan 8.360 nan 0.000 0.466 234 V N 0.921 120.824 119.914 -0.018 0.000 2.667 234 V HA -0.103 3.940 4.120 -0.130 0.000 0.252 234 V C 0.655 176.731 176.094 -0.030 0.000 1.065 234 V CA 0.878 63.165 62.300 -0.021 0.000 1.083 234 V CB -0.699 31.111 31.823 -0.022 0.000 0.692 234 V HN 0.235 nan 8.190 nan 0.000 0.468 235 L N 0.180 121.382 121.223 -0.035 0.000 2.335 235 L HA 0.912 5.174 4.340 -0.130 0.000 0.268 235 L C 0.050 176.898 176.870 -0.037 0.000 1.037 235 L CA -0.529 54.289 54.840 -0.037 0.000 0.895 235 L CB 0.482 42.516 42.059 -0.041 0.000 1.266 235 L HN 0.077 nan 8.230 nan 0.000 0.439 236 G N 2.873 111.651 108.800 -0.036 0.000 3.233 236 G HA2 -0.006 3.876 3.960 -0.130 0.000 0.686 236 G HA3 -0.006 3.876 3.960 -0.130 0.000 0.686 236 G C -2.225 172.643 174.900 -0.052 0.000 1.153 236 G CA -0.310 44.764 45.100 -0.043 0.000 0.853 236 G HN 0.431 nan 8.290 nan 0.000 0.582 237 P HA 0.069 nan 4.420 nan 0.000 0.212 237 P C 0.563 177.798 177.300 -0.108 0.000 1.180 237 P CA 1.357 64.420 63.100 -0.061 0.000 0.902 237 P CB 0.034 31.709 31.700 -0.043 0.000 0.778 238 E N -0.795 119.338 120.200 -0.112 0.000 7.054 238 E HA -0.176 4.096 4.350 -0.130 0.000 0.352 238 E C 0.197 176.628 176.600 -0.282 0.000 0.918 238 E CA -0.081 56.221 56.400 -0.163 0.000 1.185 238 E CB 0.020 29.626 29.700 -0.158 0.000 0.924 238 E HN -0.054 nan 8.360 nan 0.000 0.289 239 K N 2.583 122.837 120.400 -0.244 0.000 2.822 239 K HA 0.029 4.271 4.320 -0.130 0.000 0.237 239 K C 0.899 177.116 176.600 -0.637 0.000 1.128 239 K CA 1.312 57.431 56.287 -0.280 0.000 1.317 239 K CB -0.252 32.218 32.500 -0.049 0.000 1.759 239 K HN 0.674 nan 8.250 nan 0.000 0.520 240 Y N -0.137 120.143 120.300 -0.034 0.000 2.476 240 Y HA 0.002 4.520 4.550 -0.053 0.000 0.261 240 Y C 1.267 177.142 175.900 -0.043 0.000 1.077 240 Y CA -0.113 57.965 58.100 -0.037 0.000 1.240 240 Y CB 0.175 38.615 38.460 -0.035 0.000 1.317 240 Y HN 0.468 nan 8.280 nan 0.000 0.540 241 D N 1.004 121.433 120.400 0.048 0.000 2.360 241 D HA -0.323 4.239 4.640 -0.130 0.000 0.192 241 D C 1.679 177.969 176.300 -0.017 0.000 1.025 241 D CA 1.896 55.904 54.000 0.014 0.000 0.903 241 D CB -0.218 40.581 40.800 -0.003 0.000 0.900 241 D HN 0.193 nan 8.370 nan 0.000 0.452 242 K N 0.204 120.551 120.400 -0.090 0.000 2.057 242 K HA -0.013 4.229 4.320 -0.130 0.000 0.206 242 K C 1.999 178.575 176.600 -0.040 0.000 1.050 242 K CA 1.346 57.503 56.287 -0.217 0.000 0.935 242 K CB -0.039 32.248 32.500 -0.355 0.000 0.715 242 K HN 0.273 nan 8.250 nan 0.000 0.439 243 S N -0.441 115.284 115.700 0.042 0.000 2.561 243 S HA -0.099 4.293 4.470 -0.130 0.000 0.225 243 S C 2.192 176.874 174.600 0.138 0.000 0.977 243 S CA 0.638 58.907 58.200 0.115 0.000 0.926 243 S CB -0.950 62.333 63.200 0.139 0.000 0.769 243 S HN 0.546 nan 8.310 nan 0.000 0.533 244 C N 0.226 119.589 119.300 0.106 0.000 2.495 244 C HA 0.198 4.580 4.460 -0.130 0.000 0.275 244 C C 1.935 177.019 174.990 0.158 0.000 1.392 244 C CA 0.004 59.089 59.018 0.112 0.000 1.766 244 C CB -0.996 26.756 27.740 0.019 0.000 1.933 244 C HN 0.311 nan 8.230 nan 0.000 0.519 245 D N 1.814 122.308 120.400 0.157 0.000 2.149 245 D HA -0.111 4.451 4.640 -0.130 0.000 0.198 245 D C 2.272 178.620 176.300 0.081 0.000 0.990 245 D CA 1.458 55.544 54.000 0.143 0.000 0.839 245 D CB -0.250 40.698 40.800 0.247 0.000 0.948 245 D HN 0.456 nan 8.370 nan 0.000 0.460 246 M N -0.912 118.758 119.600 0.117 0.000 2.156 246 M HA -0.090 4.312 4.480 -0.130 0.000 0.264 246 M C 2.225 178.569 176.300 0.074 0.000 1.067 246 M CA 0.630 55.953 55.300 0.038 0.000 1.131 246 M CB -1.052 31.599 32.600 0.086 0.000 1.368 246 M HN 0.299 nan 8.290 nan 0.000 0.416 247 W N 1.870 123.157 121.300 -0.021 0.000 2.317 247 W HA -0.217 4.360 4.660 -0.138 0.000 0.318 247 W C 2.074 178.573 176.519 -0.033 0.000 1.227 247 W CA 2.042 59.373 57.345 -0.023 0.000 1.269 247 W CB -0.532 28.912 29.460 -0.027 0.000 1.155 247 W HN 0.211 nan 8.180 nan 0.000 0.484 248 S N 1.453 117.262 115.700 0.182 0.000 2.359 248 S HA -0.270 4.122 4.470 -0.130 0.000 0.223 248 S C 1.747 176.304 174.600 -0.072 0.000 1.039 248 S CA 1.820 60.048 58.200 0.047 0.000 1.042 248 S CB -1.044 62.187 63.200 0.051 0.000 0.915 248 S HN 0.212 nan 8.310 nan 0.000 0.439 249 L N 1.576 122.732 121.223 -0.111 0.000 2.034 249 L HA -0.171 4.091 4.340 -0.130 0.000 0.217 249 L C 2.376 179.171 176.870 -0.125 0.000 1.077 249 L CA 2.159 56.891 54.840 -0.181 0.000 0.769 249 L CB -1.406 40.425 42.059 -0.381 0.000 0.890 249 L HN 0.390 nan 8.230 nan 0.000 0.435 250 G N -1.955 106.745 108.800 -0.167 0.000 2.414 250 G HA2 -0.158 3.724 3.960 -0.130 0.000 0.215 250 G HA3 -0.158 3.724 3.960 -0.130 0.000 0.215 250 G C 1.585 176.384 174.900 -0.168 0.000 1.188 250 G CA 0.933 45.935 45.100 -0.163 0.000 0.783 250 G HN 0.305 nan 8.290 nan 0.000 0.537 251 V N 1.554 121.287 119.914 -0.301 0.000 2.278 251 V HA -0.251 3.791 4.120 -0.130 0.000 0.251 251 V C 2.781 178.890 176.094 0.025 0.000 1.062 251 V CA 1.724 63.906 62.300 -0.197 0.000 1.038 251 V CB -0.529 31.204 31.823 -0.151 0.000 0.646 251 V HN 0.368 nan 8.190 nan 0.000 0.447 252 I N -1.041 119.565 120.570 0.061 0.000 2.179 252 I HA -0.318 3.774 4.170 -0.130 0.000 0.242 252 I C 2.600 178.856 176.117 0.232 0.000 1.088 252 I CA 2.015 63.428 61.300 0.188 0.000 1.357 252 I CB -0.380 37.693 38.000 0.121 0.000 1.051 252 I HN 0.348 nan 8.210 nan 0.000 0.409 253 M N -0.338 119.367 119.600 0.176 0.000 2.108 253 M HA -0.296 4.106 4.480 -0.130 0.000 0.261 253 M C 2.483 178.928 176.300 0.241 0.000 1.066 253 M CA 2.087 57.521 55.300 0.225 0.000 1.107 253 M CB -0.469 32.255 32.600 0.206 0.000 1.356 253 M HN 0.186 nan 8.290 nan 0.000 0.406 254 Y N 1.048 121.402 120.300 0.090 0.000 2.049 254 Y HA -0.296 4.175 4.550 -0.131 0.000 0.277 254 Y C 2.040 177.983 175.900 0.072 0.000 1.143 254 Y CA 2.375 60.572 58.100 0.162 0.000 1.115 254 Y CB -0.629 37.813 38.460 -0.031 0.000 0.975 254 Y HN 0.152 nan 8.280 nan 0.000 0.487 255 I N -0.429 120.296 120.570 0.258 0.000 2.145 255 I HA -0.359 3.734 4.170 -0.130 0.000 0.244 255 I C 2.309 178.332 176.117 -0.157 0.000 1.075 255 I CA 1.494 62.783 61.300 -0.018 0.000 1.332 255 I CB -0.564 37.404 38.000 -0.053 0.000 1.033 255 I HN 0.301 nan 8.210 nan 0.000 0.410 256 L N 0.082 121.320 121.223 0.024 0.000 2.261 256 L HA -0.162 4.100 4.340 -0.130 0.000 0.216 256 L C 1.966 178.913 176.870 0.127 0.000 1.114 256 L CA 1.794 56.725 54.840 0.152 0.000 0.777 256 L CB -0.276 41.992 42.059 0.348 0.000 0.910 256 L HN 0.209 nan 8.230 nan 0.000 0.440 257 L N -2.399 118.757 121.223 -0.113 0.000 2.556 257 L HA 0.029 4.292 4.340 -0.130 0.000 0.226 257 L C 2.033 178.493 176.870 -0.683 0.000 1.089 257 L CA 0.507 55.138 54.840 -0.349 0.000 0.864 257 L CB 0.081 41.883 42.059 -0.429 0.000 1.067 257 L HN 0.499 nan 8.230 nan 0.000 0.477 258 C N -3.587 115.270 119.300 -0.738 0.000 3.054 258 C HA 0.671 5.054 4.460 -0.130 0.000 0.527 258 C C 1.577 176.308 174.990 -0.431 0.000 1.347 258 C CA 0.325 58.843 59.018 -0.833 0.000 2.453 258 C CB 0.728 27.617 27.740 -1.419 0.000 3.406 258 C HN 0.527 nan 8.230 nan 0.000 0.562 259 G N 0.208 108.781 108.800 -0.379 0.000 2.205 259 G HA2 0.029 3.911 3.960 -0.130 0.000 0.180 259 G HA3 0.029 3.911 3.960 -0.130 0.000 0.180 259 G C -0.316 174.591 174.900 0.012 0.000 1.004 259 G CA 0.374 45.384 45.100 -0.150 0.000 0.670 259 G HN 1.373 nan 8.290 nan 0.000 0.496 260 Y N -1.722 118.587 120.300 0.016 0.000 2.625 260 Y HA 0.855 5.328 4.550 -0.129 0.000 0.338 260 Y C -2.921 173.124 175.900 0.242 0.000 1.123 260 Y CA -2.919 55.233 58.100 0.086 0.000 1.046 260 Y CB 0.936 39.457 38.460 0.102 0.000 1.299 260 Y HN 0.050 nan 8.280 nan 0.000 0.464 261 P HA 0.266 nan 4.420 nan 0.000 0.284 261 P C -2.328 174.963 177.300 -0.014 0.000 1.258 261 P CA -2.259 60.946 63.100 0.176 0.000 0.824 261 P CB 1.701 33.521 31.700 0.201 0.000 1.038 262 P HA 0.005 nan 4.420 nan 0.000 0.230 262 P C -0.458 176.238 177.300 -1.005 0.000 1.158 262 P CA 1.077 63.407 63.100 -1.284 0.000 0.769 262 P CB 0.070 30.486 31.700 -2.139 0.000 0.807 263 F N 0.204 120.079 119.950 -0.125 0.000 2.565 263 F HA 0.505 4.954 4.527 -0.131 0.000 0.313 263 F C -0.066 175.788 175.800 0.090 0.000 1.091 263 F CA -1.132 56.818 58.000 -0.083 0.000 0.915 263 F CB 1.646 40.630 39.000 -0.026 0.000 1.208 263 F HN -0.161 nan 8.300 nan 0.000 0.453 264 Y N -1.313 119.104 120.300 0.195 0.000 2.677 264 Y HA 0.418 4.890 4.550 -0.130 0.000 0.334 264 Y C 0.698 176.655 175.900 0.095 0.000 1.196 264 Y CA -1.025 57.153 58.100 0.129 0.000 1.059 264 Y CB 0.565 39.085 38.460 0.100 0.000 1.315 264 Y HN 0.503 nan 8.280 nan 0.000 0.455 265 S N 1.571 117.459 115.700 0.314 0.000 2.380 265 S HA -0.289 4.103 4.470 -0.130 0.000 0.229 265 S C 0.969 175.659 174.600 0.150 0.000 1.050 265 S CA 2.086 60.395 58.200 0.182 0.000 1.100 265 S CB -0.763 62.524 63.200 0.145 0.000 0.984 265 S HN 1.152 nan 8.310 nan 0.000 0.434 274 G N 0.332 109.141 108.800 0.014 0.000 2.471 274 G HA2 -0.186 3.697 3.960 -0.130 0.000 0.219 274 G HA3 -0.186 3.697 3.960 -0.130 0.000 0.219 274 G C 1.423 176.333 174.900 0.016 0.000 1.125 274 G CA 1.262 46.369 45.100 0.011 0.000 0.775 274 G HN 0.334 nan 8.290 nan 0.000 0.548 275 M N 0.128 119.746 119.600 0.030 0.000 2.086 275 M HA -0.034 4.369 4.480 -0.130 0.000 0.261 275 M C 2.537 178.836 176.300 -0.003 0.000 1.067 275 M CA 1.668 56.994 55.300 0.044 0.000 1.116 275 M CB -0.216 32.431 32.600 0.079 0.000 1.348 275 M HN 0.116 nan 8.290 nan 0.000 0.407 276 K N -0.519 119.868 120.400 -0.021 0.000 2.015 276 K HA -0.231 4.011 4.320 -0.130 0.000 0.220 276 K C 1.861 178.416 176.600 -0.076 0.000 1.055 276 K CA 2.563 58.812 56.287 -0.062 0.000 0.951 276 K CB -0.741 31.730 32.500 -0.048 0.000 0.725 276 K HN 0.403 nan 8.250 nan 0.000 0.449 277 T N 0.411 114.940 114.554 -0.042 0.000 2.653 277 T HA -0.189 4.083 4.350 -0.130 0.000 0.268 277 T C 1.825 176.509 174.700 -0.027 0.000 1.035 277 T CA 1.538 63.617 62.100 -0.036 0.000 1.154 277 T CB -0.158 68.700 68.868 -0.017 0.000 0.862 277 T HN 0.247 nan 8.240 nan 0.000 0.441 278 R N -0.064 120.442 120.500 0.009 0.000 2.159 278 R HA 0.022 4.284 4.340 -0.130 0.000 0.237 278 R C 2.322 178.655 176.300 0.055 0.000 1.131 278 R CA 1.038 57.195 56.100 0.095 0.000 0.982 278 R CB -0.327 30.074 30.300 0.169 0.000 0.868 278 R HN 0.453 nan 8.270 nan 0.000 0.453 279 I N -0.249 120.175 120.570 -0.244 0.000 2.500 279 I HA -0.208 3.884 4.170 -0.130 0.000 0.252 279 I C 2.311 178.251 176.117 -0.295 0.000 1.142 279 I CA 1.030 61.951 61.300 -0.632 0.000 1.451 279 I CB -0.095 37.519 38.000 -0.643 0.000 1.093 279 I HN 0.096 nan 8.210 nan 0.000 0.430 280 R N 0.177 120.567 120.500 -0.184 0.000 2.073 280 R HA -0.053 4.209 4.340 -0.130 0.000 0.229 280 R C 2.255 178.523 176.300 -0.053 0.000 1.120 280 R CA 1.213 57.229 56.100 -0.140 0.000 0.967 280 R CB -0.134 30.100 30.300 -0.109 0.000 0.862 280 R HN 0.257 nan 8.270 nan 0.000 0.436 281 M N -0.775 118.824 119.600 -0.003 0.000 2.319 281 M HA 0.077 4.480 4.480 -0.130 0.000 0.265 281 M C 1.111 177.489 176.300 0.130 0.000 1.068 281 M CA 1.143 56.471 55.300 0.047 0.000 1.118 281 M CB -0.325 32.303 32.600 0.046 0.000 1.395 281 M HN 0.456 nan 8.290 nan 0.000 0.435 282 G N 2.071 111.010 108.800 0.230 0.000 2.225 282 G HA2 -0.246 3.636 3.960 -0.130 0.000 0.264 282 G HA3 -0.246 3.636 3.960 -0.130 0.000 0.264 282 G C -0.144 175.012 174.900 0.426 0.000 1.060 282 G CA -0.026 45.356 45.100 0.470 0.000 0.833 282 G HN 0.559 nan 8.290 nan 0.000 0.498 283 Q N -0.267 119.743 119.800 0.351 0.000 2.369 283 Q HA 0.506 4.769 4.340 -0.130 0.000 0.247 283 Q C 0.108 176.203 176.000 0.158 0.000 1.083 283 Q CA -0.187 55.711 55.803 0.158 0.000 0.905 283 Q CB 0.193 28.987 28.738 0.093 0.000 1.305 283 Q HN 0.778 nan 8.270 nan 0.000 0.465 284 Y N -0.365 119.809 120.300 -0.210 0.000 2.644 284 Y HA 0.654 5.126 4.550 -0.129 0.000 0.338 284 Y C -0.678 174.964 175.900 -0.430 0.000 1.119 284 Y CA -1.510 56.284 58.100 -0.509 0.000 1.060 284 Y CB 1.225 39.085 38.460 -1.000 0.000 1.294 284 Y HN 0.459 nan 8.280 nan 0.000 0.472 285 E N 0.346 120.288 120.200 -0.431 0.000 2.450 285 E HA 0.593 4.865 4.350 -0.130 0.000 0.272 285 E C -2.007 174.260 176.600 -0.555 0.000 0.967 285 E CA -1.116 55.003 56.400 -0.469 0.000 0.818 285 E CB 2.178 31.751 29.700 -0.212 0.000 1.401 285 E HN 0.480 nan 8.360 nan 0.000 0.450 286 F N 1.302 121.080 119.950 -0.287 0.000 2.371 286 F HA 0.344 4.792 4.527 -0.132 0.000 0.343 286 F C -2.099 173.661 175.800 -0.066 0.000 1.150 286 F CA -1.927 55.700 58.000 -0.622 0.000 1.220 286 F CB 1.010 39.500 39.000 -0.851 0.000 1.475 286 F HN 0.141 nan 8.300 nan 0.000 0.521 287 P HA 0.090 nan 4.420 nan 0.000 0.274 287 P C -0.476 177.037 177.300 0.355 0.000 1.231 287 P CA -0.291 62.988 63.100 0.299 0.000 0.790 287 P CB 1.035 32.887 31.700 0.253 0.000 0.951 288 N N 2.307 121.124 118.700 0.194 0.000 2.483 288 N HA 0.142 4.804 4.740 -0.130 0.000 0.269 288 N C -1.209 174.340 175.510 0.065 0.000 1.209 288 N CA -1.263 51.856 53.050 0.114 0.000 0.969 288 N CB -0.106 38.430 38.487 0.081 0.000 1.173 288 N HN 0.375 nan 8.380 nan 0.000 0.475 289 P HA -0.085 nan 4.420 nan 0.000 0.216 289 P C 0.527 177.652 177.300 -0.291 0.000 1.153 289 P CA 1.355 64.411 63.100 -0.073 0.000 0.848 289 P CB 0.394 32.079 31.700 -0.025 0.000 0.787 290 E N -0.401 119.512 120.200 -0.479 0.000 2.085 290 E HA -0.178 4.094 4.350 -0.130 0.000 0.194 290 E C 1.895 178.199 176.600 -0.493 0.000 0.994 290 E CA 1.470 57.367 56.400 -0.839 0.000 0.801 290 E CB -1.007 28.327 29.700 -0.611 0.000 0.743 290 E HN 0.448 nan 8.360 nan 0.000 0.453 291 W N 0.566 121.788 121.300 -0.130 0.000 2.737 291 W HA 0.045 4.627 4.660 -0.131 0.000 0.262 291 W C 2.293 178.768 176.519 -0.072 0.000 1.282 291 W CA 0.724 58.023 57.345 -0.077 0.000 1.386 291 W CB -0.066 29.411 29.460 0.028 0.000 1.099 291 W HN 0.057 nan 8.180 nan 0.000 0.621 292 S N -0.074 115.714 115.700 0.147 0.000 2.440 292 S HA -0.189 4.203 4.470 -0.130 0.000 0.238 292 S C 1.306 175.937 174.600 0.052 0.000 1.010 292 S CA 1.327 59.579 58.200 0.087 0.000 0.972 292 S CB -0.203 63.035 63.200 0.064 0.000 0.774 292 S HN 0.114 nan 8.310 nan 0.000 0.501 293 E N 0.761 120.988 120.200 0.043 0.000 2.474 293 E HA 0.319 4.591 4.350 -0.130 0.000 0.195 293 E C -0.258 176.348 176.600 0.010 0.000 1.039 293 E CA -0.143 56.273 56.400 0.025 0.000 0.881 293 E CB 0.515 30.234 29.700 0.032 0.000 0.970 293 E HN 0.407 nan 8.360 nan 0.000 0.486 294 V N 2.593 122.520 119.914 0.022 0.000 2.498 294 V HA 0.103 4.145 4.120 -0.130 0.000 0.279 294 V C 0.584 176.654 176.094 -0.040 0.000 1.048 294 V CA -0.794 61.510 62.300 0.006 0.000 0.967 294 V CB 1.171 33.062 31.823 0.112 0.000 0.988 294 V HN 0.175 nan 8.190 nan 0.000 0.473 295 S N 2.625 118.285 115.700 -0.066 0.000 2.561 295 S HA -0.061 4.331 4.470 -0.130 0.000 0.294 295 S C 1.105 175.614 174.600 -0.152 0.000 1.294 295 S CA 0.141 58.286 58.200 -0.090 0.000 1.055 295 S CB 0.544 63.698 63.200 -0.077 0.000 0.819 295 S HN 0.837 nan 8.310 nan 0.000 0.503 296 E N 1.780 121.899 120.200 -0.134 0.000 2.097 296 E HA -0.278 3.995 4.350 -0.130 0.000 0.196 296 E C 2.000 178.501 176.600 -0.165 0.000 1.000 296 E CA 2.206 58.507 56.400 -0.165 0.000 0.804 296 E CB -0.390 29.244 29.700 -0.110 0.000 0.740 296 E HN 0.964 nan 8.360 nan 0.000 0.454 297 E N -0.622 119.507 120.200 -0.118 0.000 2.077 297 E HA -0.160 4.112 4.350 -0.130 0.000 0.193 297 E C 2.066 178.556 176.600 -0.183 0.000 0.989 297 E CA 1.535 57.890 56.400 -0.076 0.000 0.800 297 E CB -0.367 29.344 29.700 0.018 0.000 0.746 297 E HN 0.171 nan 8.360 nan 0.000 0.452 298 V N 1.492 121.194 119.914 -0.353 0.000 2.343 298 V HA -0.228 3.814 4.120 -0.130 0.000 0.247 298 V C 2.372 178.247 176.094 -0.364 0.000 1.051 298 V CA 2.160 64.126 62.300 -0.556 0.000 1.036 298 V CB -0.454 30.963 31.823 -0.677 0.000 0.654 298 V HN 0.285 nan 8.190 nan 0.000 0.451 299 K N -1.090 119.078 120.400 -0.388 0.000 2.147 299 K HA -0.181 4.061 4.320 -0.130 0.000 0.205 299 K C 2.074 178.512 176.600 -0.269 0.000 1.049 299 K CA 1.462 57.390 56.287 -0.598 0.000 0.936 299 K CB -0.212 31.701 32.500 -0.979 0.000 0.722 299 K HN 0.277 nan 8.250 nan 0.000 0.446 300 M N 0.832 120.327 119.600 -0.175 0.000 2.236 300 M HA -0.039 4.364 4.480 -0.130 0.000 0.266 300 M C 1.818 178.133 176.300 0.025 0.000 1.070 300 M CA 0.977 56.248 55.300 -0.047 0.000 1.137 300 M CB -0.302 32.279 32.600 -0.031 0.000 1.378 300 M HN 0.041 nan 8.290 nan 0.000 0.426 301 L N 0.113 121.331 121.223 -0.009 0.000 2.083 301 L HA -0.116 4.147 4.340 -0.130 0.000 0.209 301 L C 2.043 178.952 176.870 0.066 0.000 1.083 301 L CA 1.862 56.718 54.840 0.027 0.000 0.752 301 L CB -0.854 41.107 42.059 -0.165 0.000 0.899 301 L HN 0.370 nan 8.230 nan 0.000 0.433 302 I N -0.977 119.622 120.570 0.048 0.000 2.252 302 I HA -0.273 3.819 4.170 -0.130 0.000 0.245 302 I C 2.615 178.819 176.117 0.146 0.000 1.102 302 I CA 0.927 62.293 61.300 0.109 0.000 1.385 302 I CB -0.328 37.800 38.000 0.214 0.000 1.064 302 I HN 0.232 nan 8.210 nan 0.000 0.414 303 R N 0.893 121.525 120.500 0.220 0.000 2.091 303 R HA -0.186 4.076 4.340 -0.130 0.000 0.238 303 R C 1.890 178.293 176.300 0.172 0.000 1.136 303 R CA 1.975 58.226 56.100 0.252 0.000 0.959 303 R CB -0.611 29.809 30.300 0.200 0.000 0.856 303 R HN 0.507 nan 8.270 nan 0.000 0.437 304 N N 0.202 118.985 118.700 0.138 0.000 2.453 304 N HA -0.083 4.580 4.740 -0.130 0.000 0.183 304 N C 1.551 177.142 175.510 0.135 0.000 1.041 304 N CA 0.494 53.627 53.050 0.138 0.000 0.900 304 N CB 0.085 38.658 38.487 0.144 0.000 0.961 304 N HN 0.165 nan 8.380 nan 0.000 0.443 305 L N 0.001 121.284 121.223 0.099 0.000 2.202 305 L HA 0.069 4.331 4.340 -0.130 0.000 0.205 305 L C 1.322 178.209 176.870 0.028 0.000 1.083 305 L CA 0.541 55.416 54.840 0.057 0.000 0.790 305 L CB 0.025 42.079 42.059 -0.007 0.000 0.942 305 L HN 0.178 nan 8.230 nan 0.000 0.452 306 L N 0.163 121.347 121.223 -0.065 0.000 2.672 306 L HA 0.053 4.315 4.340 -0.130 0.000 0.236 306 L C 0.245 177.282 176.870 0.278 0.000 1.186 306 L CA -0.291 54.423 54.840 -0.210 0.000 0.977 306 L CB -0.330 41.380 42.059 -0.582 0.000 1.203 306 L HN 0.015 nan 8.230 nan 0.000 0.448 307 K N 0.716 121.292 120.400 0.292 0.000 2.524 307 K HA -0.053 4.190 4.320 -0.130 0.000 0.279 307 K C 1.560 178.373 176.600 0.354 0.000 0.993 307 K CA 0.283 56.742 56.287 0.287 0.000 1.030 307 K CB 0.794 33.413 32.500 0.198 0.000 0.891 307 K HN 0.185 nan 8.250 nan 0.000 0.488 308 T N -0.608 114.096 114.554 0.250 0.000 2.857 308 T HA -0.015 4.257 4.350 -0.130 0.000 0.266 308 T C 0.409 175.112 174.700 0.005 0.000 1.048 308 T CA 0.391 62.553 62.100 0.102 0.000 1.139 308 T CB 0.024 68.916 68.868 0.039 0.000 0.874 308 T HN 0.327 nan 8.240 nan 0.000 0.455 309 E N 3.162 123.381 120.200 0.033 0.000 2.238 309 E HA 0.146 4.419 4.350 -0.130 0.000 0.264 309 E C -1.415 175.197 176.600 0.019 0.000 1.136 309 E CA -2.478 53.919 56.400 -0.004 0.000 0.929 309 E CB 1.232 30.937 29.700 0.009 0.000 1.010 309 E HN 0.332 nan 8.360 nan 0.000 0.440 310 P HA -0.232 nan 4.420 nan 0.000 0.218 310 P C 1.254 178.615 177.300 0.100 0.000 1.154 310 P CA 1.899 65.019 63.100 0.032 0.000 0.872 310 P CB -0.053 31.631 31.700 -0.027 0.000 0.790 311 T N -3.795 110.806 114.554 0.078 0.000 3.035 311 T HA -0.086 4.186 4.350 -0.130 0.000 0.268 311 T C 1.925 176.687 174.700 0.103 0.000 1.109 311 T CA 0.729 62.908 62.100 0.132 0.000 1.119 311 T CB -0.787 68.156 68.868 0.125 0.000 0.900 311 T HN 0.180 nan 8.240 nan 0.000 0.503 312 Q N 0.310 120.162 119.800 0.086 0.000 2.224 312 Q HA 0.102 4.364 4.340 -0.130 0.000 0.203 312 Q C 1.064 177.131 176.000 0.112 0.000 0.970 312 Q CA 0.420 56.277 55.803 0.091 0.000 0.865 312 Q CB 0.064 28.854 28.738 0.086 0.000 0.922 312 Q HN 0.532 nan 8.270 nan 0.000 0.445 313 R N 1.053 121.630 120.500 0.130 0.000 2.694 313 R HA 0.107 4.369 4.340 -0.130 0.000 0.268 313 R C 0.399 176.783 176.300 0.139 0.000 1.061 313 R CA -0.181 56.007 56.100 0.147 0.000 1.133 313 R CB 0.465 30.865 30.300 0.167 0.000 1.020 313 R HN 0.162 nan 8.270 nan 0.000 0.475 314 M N 0.347 120.036 119.600 0.148 0.000 2.228 314 M HA 0.226 4.628 4.480 -0.130 0.000 0.326 314 M C 0.093 176.487 176.300 0.155 0.000 1.122 314 M CA -0.183 55.211 55.300 0.157 0.000 1.161 314 M CB 1.106 33.822 32.600 0.194 0.000 1.437 314 M HN 0.603 nan 8.290 nan 0.000 0.465 315 T N -0.537 114.112 114.554 0.159 0.000 2.862 315 T HA 0.388 4.660 4.350 -0.130 0.000 0.276 315 T C 1.160 175.971 174.700 0.185 0.000 0.974 315 T CA -0.889 61.308 62.100 0.161 0.000 0.966 315 T CB 0.611 69.563 68.868 0.141 0.000 1.072 315 T HN 0.628 nan 8.240 nan 0.000 0.538 316 I N 0.296 120.971 120.570 0.176 0.000 2.179 316 I HA -0.070 4.022 4.170 -0.130 0.000 0.242 316 I C 2.599 178.847 176.117 0.218 0.000 1.088 316 I CA 1.182 62.581 61.300 0.164 0.000 1.357 316 I CB -2.705 35.337 38.000 0.071 0.000 1.051 316 I HN 0.729 nan 8.210 nan 0.000 0.409 317 T N 1.220 115.875 114.554 0.168 0.000 2.635 317 T HA -0.233 4.039 4.350 -0.130 0.000 0.267 317 T C 1.777 176.575 174.700 0.163 0.000 1.040 317 T CA 2.083 64.270 62.100 0.144 0.000 1.156 317 T CB -0.438 68.496 68.868 0.111 0.000 0.863 317 T HN 0.498 nan 8.240 nan 0.000 0.430 318 E N 0.245 120.550 120.200 0.175 0.000 2.049 318 E HA -0.158 4.114 4.350 -0.130 0.000 0.198 318 E C 1.926 178.680 176.600 0.256 0.000 1.007 318 E CA 1.265 57.776 56.400 0.186 0.000 0.809 318 E CB -0.396 29.411 29.700 0.180 0.000 0.749 318 E HN 0.413 nan 8.360 nan 0.000 0.450 319 F N 1.190 121.220 119.950 0.132 0.000 2.087 319 F HA -0.304 4.147 4.527 -0.128 0.000 0.299 319 F C 2.259 178.145 175.800 0.144 0.000 1.100 319 F CA 1.599 59.681 58.000 0.137 0.000 1.226 319 F CB -0.059 38.996 39.000 0.092 0.000 0.983 319 F HN -0.005 nan 8.300 nan 0.000 0.479 320 M N -0.201 119.521 119.600 0.202 0.000 2.156 320 M HA -0.153 4.250 4.480 -0.130 0.000 0.264 320 M C 1.612 177.940 176.300 0.046 0.000 1.067 320 M CA 1.532 56.882 55.300 0.082 0.000 1.131 320 M CB -1.647 31.028 32.600 0.125 0.000 1.368 320 M HN 0.142 nan 8.290 nan 0.000 0.416 321 N N -0.534 118.215 118.700 0.081 0.000 2.521 321 N HA -0.081 4.581 4.740 -0.130 0.000 0.188 321 N C 0.446 175.995 175.510 0.065 0.000 1.146 321 N CA 0.142 53.228 53.050 0.060 0.000 0.893 321 N CB -0.325 38.194 38.487 0.054 0.000 0.975 321 N HN 0.263 nan 8.380 nan 0.000 0.451 322 H N 1.760 120.817 119.070 -0.022 0.000 2.928 322 H HA 0.022 4.499 4.556 -0.132 0.000 0.338 322 H C -1.408 173.913 175.328 -0.012 0.000 1.047 322 H CA -1.540 54.497 56.048 -0.018 0.000 1.435 322 H CB 1.059 30.793 29.762 -0.048 0.000 1.428 322 H HN 0.016 nan 8.280 nan 0.000 0.590 323 P HA -0.244 nan 4.420 nan 0.000 0.219 323 P C 1.506 178.967 177.300 0.269 0.000 1.158 323 P CA 1.678 64.905 63.100 0.212 0.000 0.895 323 P CB -0.264 31.526 31.700 0.149 0.000 0.792 324 W N -0.168 121.265 121.300 0.221 0.000 2.595 324 W HA -0.024 4.555 4.660 -0.134 0.000 0.257 324 W C 1.820 178.255 176.519 -0.140 0.000 1.267 324 W CA 0.943 58.261 57.345 -0.044 0.000 1.300 324 W CB -0.128 29.212 29.460 -0.199 0.000 1.120 324 W HN -0.191 nan 8.180 nan 0.000 0.618 325 I N -1.070 119.446 120.570 -0.091 0.000 2.947 325 I HA -0.145 3.947 4.170 -0.130 0.000 0.263 325 I C 2.251 178.276 176.117 -0.153 0.000 1.130 325 I CA 0.517 61.666 61.300 -0.252 0.000 1.448 325 I CB -1.214 36.566 38.000 -0.367 0.000 1.222 325 I HN -0.072 nan 8.210 nan 0.000 0.453 326 M N 1.261 120.825 119.600 -0.060 0.000 2.115 326 M HA -0.201 4.201 4.480 -0.130 0.000 0.258 326 M C 0.961 177.226 176.300 -0.059 0.000 1.071 326 M CA 1.851 57.129 55.300 -0.037 0.000 1.100 326 M CB -0.901 31.699 32.600 -0.001 0.000 1.292 326 M HN 0.285 nan 8.290 nan 0.000 0.415 327 Q N -0.223 119.546 119.800 -0.051 0.000 3.247 327 Q HA 0.134 4.396 4.340 -0.130 0.000 0.326 327 Q C 1.123 177.045 176.000 -0.130 0.000 1.402 327 Q CA -0.245 55.521 55.803 -0.062 0.000 0.994 327 Q CB 0.118 28.841 28.738 -0.025 0.000 1.647 327 Q HN 0.218 nan 8.270 nan 0.000 0.523 328 S N 0.991 116.585 115.700 -0.175 0.000 2.353 328 S HA -0.131 4.262 4.470 -0.130 0.000 0.222 328 S C 1.302 175.751 174.600 -0.251 0.000 1.035 328 S CA 1.602 59.634 58.200 -0.281 0.000 1.025 328 S CB 0.052 63.114 63.200 -0.230 0.000 0.902 328 S HN 0.647 nan 8.310 nan 0.000 0.440 329 T N 0.148 114.609 114.554 -0.154 0.000 3.005 329 T HA 0.519 4.791 4.350 -0.130 0.000 0.323 329 T C -0.152 174.496 174.700 -0.087 0.000 1.131 329 T CA -0.204 61.825 62.100 -0.117 0.000 0.977 329 T CB 0.216 69.035 68.868 -0.081 0.000 1.055 329 T HN 0.432 nan 8.240 nan 0.000 0.562 330 K N 2.937 123.283 120.400 -0.090 0.000 1.372 330 K HA -0.007 4.235 4.320 -0.130 0.000 0.094 330 K C -0.200 176.371 176.600 -0.047 0.000 2.226 330 K CA 0.446 56.700 56.287 -0.055 0.000 0.933 330 K CB -0.824 31.651 32.500 -0.042 0.000 2.473 330 K HN 0.574 nan 8.250 nan 0.000 0.332 331 V N 1.072 120.933 119.914 -0.089 0.000 2.732 331 V HA 0.624 4.666 4.120 -0.130 0.000 0.297 331 V C -2.308 173.780 176.094 -0.010 0.000 1.060 331 V CA -1.428 60.849 62.300 -0.038 0.000 1.038 331 V CB 0.507 32.242 31.823 -0.147 0.000 1.003 331 V HN 0.067 nan 8.190 nan 0.000 0.481 332 P HA 0.051 nan 4.420 nan 0.000 0.262 332 P C 0.114 177.412 177.300 -0.003 0.000 1.182 332 P CA 0.233 63.345 63.100 0.020 0.000 0.761 332 P CB 0.514 32.236 31.700 0.038 0.000 0.795 333 Q N 0.408 120.195 119.800 -0.021 0.000 2.594 333 Q HA -0.047 4.216 4.340 -0.130 0.000 0.219 333 Q C 0.899 176.873 176.000 -0.043 0.000 0.980 333 Q CA 0.577 56.357 55.803 -0.038 0.000 0.962 333 Q CB -0.730 27.989 28.738 -0.031 0.000 0.987 333 Q HN 0.542 nan 8.270 nan 0.000 0.553 334 T N 2.875 117.411 114.554 -0.031 0.000 2.891 334 T HA 0.020 4.292 4.350 -0.130 0.000 0.296 334 T C -2.295 172.366 174.700 -0.066 0.000 1.025 334 T CA -1.063 61.017 62.100 -0.035 0.000 1.149 334 T CB 0.637 69.496 68.868 -0.016 0.000 1.007 334 T HN 0.058 nan 8.240 nan 0.000 0.528 335 P HA 0.388 nan 4.420 nan 0.000 0.275 335 P C -0.848 176.411 177.300 -0.069 0.000 1.228 335 P CA -0.440 62.616 63.100 -0.073 0.000 0.786 335 P CB 0.772 32.430 31.700 -0.069 0.000 0.927 336 L N 2.056 123.240 121.223 -0.066 0.000 2.333 336 L HA 0.394 4.656 4.340 -0.130 0.000 0.263 336 L C 1.632 178.532 176.870 0.050 0.000 1.014 336 L CA -0.786 54.053 54.840 -0.001 0.000 0.820 336 L CB 1.666 43.663 42.059 -0.102 0.000 1.352 336 L HN 0.444 nan 8.230 nan 0.000 0.421 337 H N -0.343 118.677 119.070 -0.084 0.000 2.533 337 H HA 0.011 4.490 4.556 -0.130 0.000 0.271 337 H C 0.885 176.202 175.328 -0.018 0.000 1.000 337 H CA 0.293 56.317 56.048 -0.041 0.000 1.149 337 H CB 0.339 30.071 29.762 -0.049 0.000 1.375 337 H HN 0.725 nan 8.280 nan 0.000 0.582 338 T N 0.171 114.797 114.554 0.119 0.000 2.684 338 T HA -0.208 4.064 4.350 -0.130 0.000 0.267 338 T C 2.333 177.047 174.700 0.024 0.000 1.036 338 T CA 1.568 63.709 62.100 0.069 0.000 1.148 338 T CB -0.151 68.855 68.868 0.231 0.000 0.863 338 T HN 0.286 nan 8.240 nan 0.000 0.436 339 S N 0.196 115.927 115.700 0.052 0.000 2.353 339 S HA -0.107 4.285 4.470 -0.130 0.000 0.222 339 S C 2.178 176.775 174.600 -0.006 0.000 1.035 339 S CA 1.260 59.453 58.200 -0.012 0.000 1.025 339 S CB -0.204 63.001 63.200 0.007 0.000 0.902 339 S HN 0.404 nan 8.310 nan 0.000 0.440 340 R N 0.414 120.923 120.500 0.014 0.000 2.070 340 R HA -0.066 4.196 4.340 -0.130 0.000 0.227 340 R C 2.133 178.448 176.300 0.026 0.000 1.147 340 R CA 1.909 58.018 56.100 0.015 0.000 0.924 340 R CB -0.908 29.400 30.300 0.014 0.000 0.827 340 R HN 0.325 nan 8.270 nan 0.000 0.431 341 V N 1.924 121.874 119.914 0.059 0.000 2.409 341 V HA -0.331 3.712 4.120 -0.130 0.000 0.261 341 V C 2.382 178.497 176.094 0.035 0.000 1.099 341 V CA 1.973 64.316 62.300 0.072 0.000 1.100 341 V CB -0.524 31.392 31.823 0.155 0.000 0.677 341 V HN 0.385 nan 8.190 nan 0.000 0.460 342 L N -1.186 120.039 121.223 0.002 0.000 2.068 342 L HA -0.143 4.119 4.340 -0.130 0.000 0.204 342 L C 2.562 179.428 176.870 -0.007 0.000 1.076 342 L CA 1.703 56.529 54.840 -0.022 0.000 0.753 342 L CB -0.433 41.587 42.059 -0.065 0.000 0.910 342 L HN 0.242 nan 8.230 nan 0.000 0.439 343 K N 0.431 120.828 120.400 -0.005 0.000 1.991 343 K HA -0.207 4.035 4.320 -0.130 0.000 0.212 343 K C 1.887 178.486 176.600 -0.001 0.000 1.049 343 K CA 1.595 57.881 56.287 -0.002 0.000 0.932 343 K CB -0.043 32.455 32.500 -0.004 0.000 0.717 343 K HN 0.224 nan 8.250 nan 0.000 0.441 344 E N 0.215 120.415 120.200 -0.001 0.000 2.253 344 E HA -0.212 4.061 4.350 -0.130 0.000 0.202 344 E C 0.062 176.654 176.600 -0.013 0.000 1.014 344 E CA 1.169 57.566 56.400 -0.005 0.000 0.823 344 E CB -0.099 29.599 29.700 -0.003 0.000 0.736 344 E HN 0.377 nan 8.360 nan 0.000 0.478 345 D N -0.253 120.140 120.400 -0.012 0.000 2.892 345 D HA 0.078 4.640 4.640 -0.130 0.000 0.291 345 D C 0.762 177.055 176.300 -0.012 0.000 1.341 345 D CA -0.162 53.825 54.000 -0.022 0.000 0.844 345 D CB 0.607 41.389 40.800 -0.029 0.000 1.093 345 D HN -0.104 nan 8.370 nan 0.000 0.480 346 K N 1.098 121.495 120.400 -0.005 0.000 2.030 346 K HA -0.278 3.964 4.320 -0.130 0.000 0.222 346 K C 1.257 177.860 176.600 0.004 0.000 1.056 346 K CA 1.758 58.047 56.287 0.003 0.000 0.957 346 K CB 0.045 32.547 32.500 0.003 0.000 0.727 346 K HN 0.268 nan 8.250 nan 0.000 0.452 347 E N -0.498 119.699 120.200 -0.004 0.000 3.663 347 E HA -0.431 3.841 4.350 -0.130 0.000 0.457 347 E C 0.336 176.937 176.600 0.001 0.000 1.577 347 E CA 2.449 58.843 56.400 -0.010 0.000 1.373 347 E CB -0.775 28.906 29.700 -0.031 0.000 1.259 347 E HN 0.542 nan 8.360 nan 0.000 0.343 348 R N 0.000 120.502 120.500 0.003 0.000 2.786 348 R HA 0.000 4.262 4.340 -0.130 0.000 0.208 348 R CA 0.000 56.114 56.100 0.023 0.000 0.921 348 R CB 0.000 30.322 30.300 0.037 0.000 0.687 348 R HN 0.000 nan 8.270 nan 0.000 0.535