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 3mn8_1_D DATA FIRST_RESID 27 DATA SEQUENCE TIKEDESFLQ QPHYASQEQL EDLFAGLEKA YPNQAKVHFL GRSLEGRNLL DATA SEQUENCE ALQISRNTRS RNLLTPPVKY IANMHGDETV GRQLLVYMAQ YLLGNHERIS DATA SEQUENCE DLGQLVNSTD IYLVPTMNPD GYALSQEGNc ESLPNYVGRG NAANIDLNRD DATA SEQUENCE FPDRLXXXXX XXXXAQSRQP ETAALVNWIV SKPFVLSANF HGGAVVASYP DATA SEQUENCE YDNSLAHNEC CEESLTPDDR VFKQLAHTYS DNHPIMRKGN NcNDSFSGGI DATA SEQUENCE TNGAHWYELS GGMQDFNYAF SNCFELTIEL SccKYPAAST LPQEWQRNKA DATA SEQUENCE SLLQLLRQAH IGIKGLVTDA SGFPIADANV YVAGLEEKPM RTSKRGEYWR DATA SEQUENCE LLTPGLYSVH ASAFGYQTSA PQQVRVTNDN QEALRLDFKL APVE 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 27 T HA 0.000 nan 4.350 nan 0.000 0.228 27 T C 0.000 174.701 174.700 0.002 0.000 1.109 27 T CA 0.000 62.101 62.100 0.001 0.000 1.349 27 T CB 0.000 68.869 68.868 0.002 0.000 0.612 28 I N 1.451 122.023 120.570 0.003 0.000 2.499 28 I HA 0.600 4.773 4.170 0.004 0.000 0.296 28 I C -0.137 175.987 176.117 0.012 0.000 0.992 28 I CA -0.997 60.306 61.300 0.004 0.000 1.297 28 I CB 1.108 39.108 38.000 -0.001 0.000 1.410 28 I HN 0.405 nan 8.210 nan 0.000 0.507 29 K N 4.586 124.994 120.400 0.014 0.000 2.541 29 K HA 0.340 4.663 4.320 0.004 0.000 0.250 29 K C -0.977 175.643 176.600 0.035 0.000 0.950 29 K CA -0.723 55.580 56.287 0.026 0.000 0.805 29 K CB 2.108 34.619 32.500 0.019 0.000 1.166 29 K HN 0.589 nan 8.250 nan 0.000 0.430 30 E N 1.372 121.611 120.200 0.065 0.000 2.653 30 E HA -0.168 4.185 4.350 0.004 0.000 0.264 30 E C -0.209 176.437 176.600 0.077 0.000 0.949 30 E CA 0.579 57.032 56.400 0.089 0.000 0.953 30 E CB 0.299 30.133 29.700 0.224 0.000 0.925 30 E HN 0.302 nan 8.360 nan 0.000 0.475 31 D N 3.288 123.724 120.400 0.061 0.000 2.374 31 D HA -0.004 4.639 4.640 0.004 0.000 0.240 31 D C -0.542 175.842 176.300 0.140 0.000 1.229 31 D CA 0.053 54.095 54.000 0.070 0.000 0.895 31 D CB 0.351 41.194 40.800 0.072 0.000 1.046 31 D HN 0.342 nan 8.370 nan 0.000 0.498 32 E N 1.763 121.932 120.200 -0.052 0.000 2.939 32 E HA 0.049 4.402 4.350 0.004 0.000 0.215 32 E C 0.895 177.022 176.600 -0.789 0.000 1.025 32 E CA -0.123 55.943 56.400 -0.557 0.000 1.259 32 E CB 0.414 29.834 29.700 -0.468 0.000 1.228 32 E HN 0.485 nan 8.360 nan 0.000 0.443 33 S N 0.149 115.669 115.700 -0.299 0.000 2.537 33 S HA -0.163 4.310 4.470 0.004 0.000 0.240 33 S C 1.539 176.038 174.600 -0.168 0.000 0.981 33 S CA 0.348 58.443 58.200 -0.175 0.000 0.948 33 S CB -0.793 62.401 63.200 -0.010 0.000 0.759 33 S HN 0.490 nan 8.310 nan 0.000 0.531 34 F N 0.504 120.369 119.950 -0.141 0.000 2.802 34 F HA 0.417 4.946 4.527 0.004 0.000 0.300 34 F C 1.313 176.960 175.800 -0.254 0.000 1.168 34 F CA -0.303 57.607 58.000 -0.151 0.000 1.433 34 F CB -0.704 38.201 39.000 -0.159 0.000 1.115 34 F HN 0.103 nan 8.300 nan 0.000 0.582 35 L N -0.282 120.592 121.223 -0.582 0.000 2.446 35 L HA 0.105 4.448 4.340 0.004 0.000 0.219 35 L C 1.001 177.763 176.870 -0.180 0.000 1.116 35 L CA 0.004 54.562 54.840 -0.470 0.000 0.844 35 L CB -0.583 41.138 42.059 -0.564 0.000 0.970 35 L HN 0.122 nan 8.230 nan 0.000 0.457 36 Q N 1.560 121.284 119.800 -0.127 0.000 2.311 36 Q HA 0.032 4.375 4.340 0.004 0.000 0.272 36 Q C -0.320 175.675 176.000 -0.009 0.000 1.012 36 Q CA 0.369 56.136 55.803 -0.060 0.000 0.891 36 Q CB 0.270 28.976 28.738 -0.053 0.000 1.201 36 Q HN 0.135 nan 8.270 nan 0.000 0.391 37 Q N 2.078 121.871 119.800 -0.011 0.000 2.448 37 Q HA -0.188 4.155 4.340 0.004 0.000 0.357 37 Q C -2.178 173.867 176.000 0.075 0.000 1.443 37 Q CA 0.049 55.849 55.803 -0.005 0.000 0.996 37 Q CB -1.441 27.257 28.738 -0.067 0.000 1.180 37 Q HN 0.538 nan 8.270 nan 0.000 0.338 38 P HA -0.011 nan 4.420 nan 0.000 0.265 38 P C -0.377 177.066 177.300 0.239 0.000 1.187 38 P CA 0.713 63.916 63.100 0.171 0.000 0.766 38 P CB 0.529 32.278 31.700 0.082 0.000 0.820 39 H N -0.138 118.916 119.070 -0.026 0.000 3.005 39 H HA 0.224 4.781 4.556 0.003 0.000 0.311 39 H C -1.742 173.535 175.328 -0.084 0.000 1.366 39 H CA -0.745 55.284 56.048 -0.032 0.000 1.210 39 H CB -0.386 29.405 29.762 0.049 0.000 1.894 39 H HN 0.263 nan 8.280 nan 0.000 0.520 40 Y N 1.241 121.527 120.300 -0.024 0.000 2.365 40 Y HA 0.480 5.033 4.550 0.004 0.000 0.340 40 Y C 1.025 176.819 175.900 -0.176 0.000 1.016 40 Y CA -0.007 58.048 58.100 -0.075 0.000 1.196 40 Y CB 1.159 39.743 38.460 0.208 0.000 1.167 40 Y HN 0.764 nan 8.280 nan 0.000 0.509 41 A N 3.582 126.305 122.820 -0.162 0.000 2.484 41 A HA 0.301 4.624 4.320 0.004 0.000 0.268 41 A C 0.529 178.115 177.584 0.003 0.000 1.114 41 A CA -0.316 51.640 52.037 -0.136 0.000 0.780 41 A CB -0.411 18.465 19.000 -0.207 0.000 1.061 41 A HN 0.804 nan 8.150 nan 0.000 0.505 42 S N 2.137 117.894 115.700 0.095 0.000 2.626 42 S HA 0.127 4.599 4.470 0.004 0.000 0.257 42 S C 1.164 175.792 174.600 0.047 0.000 1.288 42 S CA 0.478 58.773 58.200 0.158 0.000 0.980 42 S CB 0.440 63.727 63.200 0.146 0.000 0.975 42 S HN 0.771 nan 8.310 nan 0.000 0.577 43 Q N 0.467 120.311 119.800 0.074 0.000 2.061 43 Q HA -0.174 4.168 4.340 0.004 0.000 0.204 43 Q C 2.099 178.090 176.000 -0.014 0.000 0.984 43 Q CA 2.423 58.228 55.803 0.004 0.000 0.846 43 Q CB -0.602 28.160 28.738 0.039 0.000 0.902 43 Q HN 0.888 nan 8.270 nan 0.000 0.421 44 E N -0.466 119.746 120.200 0.020 0.000 2.031 44 E HA -0.253 4.100 4.350 0.004 0.000 0.193 44 E C 1.999 178.602 176.600 0.006 0.000 0.994 44 E CA 1.410 57.820 56.400 0.018 0.000 0.800 44 E CB -0.069 29.652 29.700 0.035 0.000 0.752 44 E HN 0.551 nan 8.360 nan 0.000 0.447 45 Q N 0.049 119.860 119.800 0.018 0.000 2.181 45 Q HA -0.186 4.156 4.340 0.004 0.000 0.205 45 Q C 2.294 178.268 176.000 -0.044 0.000 0.980 45 Q CA 0.990 56.807 55.803 0.023 0.000 0.862 45 Q CB -0.113 28.668 28.738 0.071 0.000 0.905 45 Q HN 0.267 nan 8.270 nan 0.000 0.429 46 L N 1.039 122.186 121.223 -0.126 0.000 2.044 46 L HA -0.122 4.220 4.340 0.004 0.000 0.205 46 L C 1.793 178.469 176.870 -0.324 0.000 1.075 46 L CA 1.824 56.482 54.840 -0.302 0.000 0.747 46 L CB -0.377 41.453 42.059 -0.382 0.000 0.903 46 L HN 0.079 nan 8.230 nan 0.000 0.435 47 E N -0.384 119.716 120.200 -0.168 0.000 2.051 47 E HA -0.219 4.134 4.350 0.004 0.000 0.192 47 E C 1.817 178.435 176.600 0.030 0.000 0.991 47 E CA 1.350 57.718 56.400 -0.054 0.000 0.799 47 E CB -0.190 29.507 29.700 -0.006 0.000 0.748 47 E HN 0.537 nan 8.360 nan 0.000 0.449 48 D N 0.981 121.394 120.400 0.022 0.000 2.116 48 D HA -0.188 4.454 4.640 0.004 0.000 0.193 48 D C 2.067 178.422 176.300 0.092 0.000 0.998 48 D CA 0.792 54.825 54.000 0.056 0.000 0.836 48 D CB -0.366 40.463 40.800 0.047 0.000 0.951 48 D HN 0.101 nan 8.370 nan 0.000 0.449 49 L N -0.249 121.023 121.223 0.082 0.000 2.083 49 L HA -0.184 4.158 4.340 0.004 0.000 0.209 49 L C 2.194 179.242 176.870 0.297 0.000 1.083 49 L CA 1.091 56.022 54.840 0.151 0.000 0.752 49 L CB -0.111 42.015 42.059 0.112 0.000 0.899 49 L HN -0.103 nan 8.230 nan 0.000 0.433 50 F N -0.194 119.775 119.950 0.031 0.000 2.259 50 F HA -0.040 4.491 4.527 0.008 0.000 0.298 50 F C 2.511 178.333 175.800 0.037 0.000 1.088 50 F CA 0.593 58.611 58.000 0.029 0.000 1.358 50 F CB -1.218 37.795 39.000 0.021 0.000 1.040 50 F HN 0.158 nan 8.300 nan 0.000 0.505 51 A N -0.118 122.838 122.820 0.226 0.000 1.929 51 A HA 0.042 4.365 4.320 0.004 0.000 0.216 51 A C 2.601 180.252 177.584 0.111 0.000 1.176 51 A CA 1.483 53.598 52.037 0.130 0.000 0.628 51 A CB -1.413 17.646 19.000 0.099 0.000 0.816 51 A HN 0.360 nan 8.150 nan 0.000 0.444 52 G N 0.035 108.912 108.800 0.128 0.000 2.418 52 G HA2 -0.152 3.811 3.960 0.004 0.000 0.217 52 G HA3 -0.152 3.811 3.960 0.004 0.000 0.217 52 G C 1.526 176.511 174.900 0.142 0.000 1.158 52 G CA 1.035 46.204 45.100 0.115 0.000 0.771 52 G HN 0.428 nan 8.290 nan 0.000 0.545 53 L N -0.036 121.297 121.223 0.184 0.000 2.093 53 L HA -0.010 4.333 4.340 0.004 0.000 0.208 53 L C 2.706 179.711 176.870 0.224 0.000 1.085 53 L CA 1.304 56.301 54.840 0.263 0.000 0.755 53 L CB -0.445 41.690 42.059 0.127 0.000 0.904 53 L HN 0.310 nan 8.230 nan 0.000 0.435 54 E N 1.098 121.361 120.200 0.105 0.000 2.085 54 E HA -0.256 4.096 4.350 0.004 0.000 0.194 54 E C 2.124 178.762 176.600 0.065 0.000 0.994 54 E CA 1.660 58.096 56.400 0.061 0.000 0.801 54 E CB 0.163 29.877 29.700 0.023 0.000 0.743 54 E HN 0.549 nan 8.360 nan 0.000 0.453 55 K N -0.638 119.795 120.400 0.056 0.000 2.166 55 K HA 0.154 4.476 4.320 0.004 0.000 0.201 55 K C 2.131 178.720 176.600 -0.019 0.000 1.052 55 K CA 0.803 57.102 56.287 0.020 0.000 0.969 55 K CB -0.017 32.492 32.500 0.015 0.000 0.761 55 K HN 0.030 nan 8.250 nan 0.000 0.459 56 A N 1.009 123.814 122.820 -0.025 0.000 1.972 56 A HA -0.077 4.245 4.320 0.004 0.000 0.219 56 A C 0.253 177.555 177.584 -0.471 0.000 1.169 56 A CA 0.809 52.702 52.037 -0.241 0.000 0.635 56 A CB -0.467 18.396 19.000 -0.228 0.000 0.810 56 A HN 0.453 nan 8.150 nan 0.000 0.446 57 Y N -1.668 118.640 120.300 0.012 0.000 2.511 57 Y HA 0.322 4.875 4.550 0.004 0.000 0.356 57 Y C -2.055 173.842 175.900 -0.005 0.000 1.002 57 Y CA -2.221 55.887 58.100 0.014 0.000 1.127 57 Y CB 0.666 39.134 38.460 0.014 0.000 1.137 57 Y HN 0.155 nan 8.280 nan 0.000 0.652 58 P HA -0.169 nan 4.420 nan 0.000 0.217 58 P C 0.585 177.911 177.300 0.043 0.000 1.151 58 P CA 1.724 64.851 63.100 0.045 0.000 0.849 58 P CB 0.398 32.109 31.700 0.020 0.000 0.787 59 N N -1.942 116.791 118.700 0.056 0.000 2.299 59 N HA 0.015 4.758 4.740 0.004 0.000 0.187 59 N C 1.183 176.702 175.510 0.014 0.000 1.099 59 N CA 0.396 53.467 53.050 0.034 0.000 0.867 59 N CB -0.025 38.484 38.487 0.038 0.000 0.974 59 N HN 0.346 nan 8.380 nan 0.000 0.477 60 Q N -1.171 118.639 119.800 0.016 0.000 2.143 60 Q HA 0.432 4.775 4.340 0.004 0.000 0.242 60 Q C -0.357 175.584 176.000 -0.098 0.000 0.790 60 Q CA -0.099 55.667 55.803 -0.062 0.000 0.954 60 Q CB 1.328 29.995 28.738 -0.118 0.000 1.155 60 Q HN 0.123 nan 8.270 nan 0.000 0.474 61 A N 1.813 124.609 122.820 -0.039 0.000 2.304 61 A HA 0.643 4.965 4.320 0.004 0.000 0.314 61 A C -1.028 176.516 177.584 -0.067 0.000 1.187 61 A CA -0.441 51.547 52.037 -0.083 0.000 0.810 61 A CB 1.176 20.150 19.000 -0.043 0.000 1.183 61 A HN 0.066 nan 8.150 nan 0.000 0.487 62 K N 2.530 122.870 120.400 -0.100 0.000 2.427 62 K HA 0.627 4.949 4.320 0.004 0.000 0.252 62 K C -1.496 174.994 176.600 -0.183 0.000 0.931 62 K CA -0.492 55.720 56.287 -0.125 0.000 0.793 62 K CB 2.088 34.530 32.500 -0.096 0.000 1.211 62 K HN 0.440 nan 8.250 nan 0.000 0.426 63 V N 4.272 124.060 119.914 -0.210 0.000 2.567 63 V HA 0.325 4.448 4.120 0.004 0.000 0.289 63 V C -0.410 175.521 176.094 -0.272 0.000 1.049 63 V CA -0.464 61.757 62.300 -0.132 0.000 0.969 63 V CB 1.263 33.092 31.823 0.010 0.000 0.995 63 V HN 0.744 nan 8.190 nan 0.000 0.471 64 H N 3.732 122.868 119.070 0.111 0.000 2.589 64 H HA 0.337 4.895 4.556 0.004 0.000 0.351 64 H C -1.096 174.292 175.328 0.100 0.000 1.074 64 H CA -0.455 55.672 56.048 0.131 0.000 1.203 64 H CB 2.134 31.997 29.762 0.169 0.000 1.558 64 H HN 0.612 nan 8.280 nan 0.000 0.522 65 F N 4.196 124.192 119.950 0.077 0.000 2.405 65 F HA 0.215 4.743 4.527 0.001 0.000 0.355 65 F C -0.004 175.778 175.800 -0.029 0.000 1.121 65 F CA -0.422 57.586 58.000 0.014 0.000 1.112 65 F CB 0.538 39.549 39.000 0.018 0.000 1.126 65 F HN 0.436 nan 8.300 nan 0.000 0.481 66 L N 5.008 125.774 121.223 -0.762 0.000 2.425 66 L HA 0.501 4.844 4.340 0.004 0.000 0.215 66 L C 1.073 177.513 176.870 -0.717 0.000 1.065 66 L CA 0.477 54.948 54.840 -0.615 0.000 0.842 66 L CB -0.212 41.492 42.059 -0.592 0.000 1.033 66 L HN 0.850 nan 8.230 nan 0.000 0.474 67 G N -0.122 107.906 108.800 -1.287 0.000 2.323 67 G HA2 0.332 4.295 3.960 0.004 0.000 0.291 67 G HA3 0.332 4.295 3.960 0.004 0.000 0.291 67 G C -1.657 172.902 174.900 -0.568 0.000 1.278 67 G CA -0.806 43.821 45.100 -0.788 0.000 0.860 67 G HN -0.091 nan 8.290 nan 0.000 0.504 68 R N -0.210 120.210 120.500 -0.133 0.000 2.686 68 R HA 0.661 5.003 4.340 0.004 0.000 0.283 68 R C 0.609 176.890 176.300 -0.033 0.000 0.978 68 R CA -0.151 55.942 56.100 -0.011 0.000 0.897 68 R CB 2.050 32.431 30.300 0.135 0.000 1.192 68 R HN 0.962 nan 8.270 nan 0.000 0.457 69 S N 1.977 117.660 115.700 -0.028 0.000 2.596 69 S HA 0.080 4.553 4.470 0.004 0.000 0.260 69 S C 1.537 176.130 174.600 -0.011 0.000 1.336 69 S CA -0.519 57.664 58.200 -0.028 0.000 0.993 69 S CB 0.454 63.643 63.200 -0.019 0.000 0.923 69 S HN 0.614 nan 8.310 nan 0.000 0.567 70 L N 0.569 121.783 121.223 -0.016 0.000 2.021 70 L HA -0.182 4.161 4.340 0.004 0.000 0.215 70 L C 2.330 179.201 176.870 0.002 0.000 1.074 70 L CA 1.955 56.789 54.840 -0.009 0.000 0.760 70 L CB -0.653 41.398 42.059 -0.012 0.000 0.889 70 L HN 0.782 nan 8.230 nan 0.000 0.433 71 E N -0.789 119.414 120.200 0.005 0.000 2.403 71 E HA 0.115 4.467 4.350 0.004 0.000 0.188 71 E C 1.217 177.827 176.600 0.017 0.000 1.056 71 E CA 0.455 56.861 56.400 0.010 0.000 0.892 71 E CB 0.340 30.046 29.700 0.010 0.000 1.049 71 E HN 0.573 nan 8.360 nan 0.000 0.465 72 G N 2.099 110.913 108.800 0.023 0.000 2.195 72 G HA2 -0.311 3.652 3.960 0.004 0.000 0.246 72 G HA3 -0.311 3.652 3.960 0.004 0.000 0.246 72 G C 0.288 175.216 174.900 0.047 0.000 0.984 72 G CA -0.384 44.738 45.100 0.037 0.000 0.633 72 G HN 0.216 nan 8.290 nan 0.000 0.525 73 R N 0.949 121.469 120.500 0.033 0.000 2.489 73 R HA 0.237 4.580 4.340 0.004 0.000 0.287 73 R C -0.139 176.181 176.300 0.033 0.000 1.053 73 R CA -0.461 55.657 56.100 0.032 0.000 1.036 73 R CB 0.244 30.556 30.300 0.019 0.000 0.966 73 R HN 0.175 nan 8.270 nan 0.000 0.432 74 N N 2.582 121.317 118.700 0.059 0.000 2.483 74 N HA 0.017 4.759 4.740 0.004 0.000 0.264 74 N C -0.640 174.848 175.510 -0.037 0.000 1.197 74 N CA 0.046 53.146 53.050 0.082 0.000 0.927 74 N CB 0.632 39.225 38.487 0.176 0.000 1.065 74 N HN 0.177 nan 8.380 nan 0.000 0.461 75 L N 3.946 125.072 121.223 -0.163 0.000 2.261 75 L HA 0.414 4.757 4.340 0.004 0.000 0.289 75 L C 0.171 176.898 176.870 -0.239 0.000 1.059 75 L CA 0.056 54.767 54.840 -0.215 0.000 0.816 75 L CB -0.005 41.891 42.059 -0.273 0.000 1.191 75 L HN 0.278 nan 8.230 nan 0.000 0.431 76 L N 2.744 123.902 121.223 -0.108 0.000 2.354 76 L HA 0.923 5.265 4.340 0.004 0.000 0.269 76 L C -0.159 176.754 176.870 0.071 0.000 1.005 76 L CA -0.726 54.123 54.840 0.016 0.000 0.819 76 L CB 2.137 44.291 42.059 0.158 0.000 1.311 76 L HN 0.649 nan 8.230 nan 0.000 0.423 77 A N 2.615 125.493 122.820 0.096 0.000 2.359 77 A HA 0.687 5.009 4.320 0.004 0.000 0.303 77 A C -1.396 176.296 177.584 0.181 0.000 1.066 77 A CA -0.452 51.665 52.037 0.135 0.000 0.730 77 A CB 1.535 20.476 19.000 -0.099 0.000 1.211 77 A HN 0.538 nan 8.150 nan 0.000 0.439 78 L N 2.041 123.233 121.223 -0.052 0.000 2.265 78 L HA 0.422 4.765 4.340 0.004 0.000 0.288 78 L C 0.387 177.166 176.870 -0.151 0.000 1.058 78 L CA 0.140 54.758 54.840 -0.369 0.000 0.809 78 L CB 1.207 42.553 42.059 -1.190 0.000 1.179 78 L HN 0.796 nan 8.230 nan 0.000 0.429 79 Q N 5.131 124.875 119.800 -0.094 0.000 2.243 79 Q HA 0.553 4.896 4.340 0.004 0.000 0.252 79 Q C -1.430 174.390 176.000 -0.298 0.000 0.909 79 Q CA -0.421 55.146 55.803 -0.394 0.000 0.922 79 Q CB 1.113 29.625 28.738 -0.376 0.000 1.215 79 Q HN 0.747 nan 8.270 nan 0.000 0.427 80 I N 3.219 123.590 120.570 -0.331 0.000 2.466 80 I HA 0.389 4.562 4.170 0.004 0.000 0.289 80 I C -0.756 175.224 176.117 -0.229 0.000 1.026 80 I CA -0.427 60.722 61.300 -0.251 0.000 1.078 80 I CB 2.090 39.954 38.000 -0.227 0.000 1.249 80 I HN 0.787 nan 8.210 nan 0.000 0.429 81 S N 4.337 119.922 115.700 -0.191 0.000 2.625 81 S HA 0.493 4.965 4.470 0.004 0.000 0.271 81 S C 0.354 174.881 174.600 -0.123 0.000 1.161 81 S CA -0.967 57.149 58.200 -0.140 0.000 0.820 81 S CB 2.165 65.300 63.200 -0.107 0.000 1.137 81 S HN 0.684 nan 8.310 nan 0.000 0.470 82 R N 0.896 121.349 120.500 -0.078 0.000 2.091 82 R HA 0.004 4.347 4.340 0.004 0.000 0.238 82 R C 0.106 176.388 176.300 -0.030 0.000 1.136 82 R CA 2.080 58.151 56.100 -0.048 0.000 0.959 82 R CB -0.229 30.061 30.300 -0.017 0.000 0.856 82 R HN 0.720 nan 8.270 nan 0.000 0.437 83 N N -1.419 117.267 118.700 -0.024 0.000 2.594 83 N HA 0.063 4.805 4.740 0.004 0.000 0.280 83 N C -0.628 174.880 175.510 -0.003 0.000 1.156 83 N CA -0.204 52.842 53.050 -0.007 0.000 0.831 83 N CB 1.639 40.130 38.487 0.006 0.000 1.379 83 N HN -0.067 nan 8.380 nan 0.000 0.536 84 T N 1.967 116.518 114.554 -0.006 0.000 2.946 84 T HA -0.031 4.321 4.350 0.004 0.000 0.271 84 T C 1.574 176.301 174.700 0.044 0.000 1.104 84 T CA 1.316 63.422 62.100 0.010 0.000 1.114 84 T CB -0.010 68.859 68.868 0.001 0.000 0.867 84 T HN 0.431 nan 8.240 nan 0.000 0.513 85 R N 0.310 120.831 120.500 0.035 0.000 2.080 85 R HA 0.012 4.355 4.340 0.004 0.000 0.236 85 R C 1.288 177.622 176.300 0.056 0.000 1.137 85 R CA 1.012 57.138 56.100 0.044 0.000 0.943 85 R CB -0.086 30.233 30.300 0.032 0.000 0.846 85 R HN 0.250 nan 8.270 nan 0.000 0.431 86 S N -1.336 114.391 115.700 0.046 0.000 3.137 86 S HA 0.454 4.927 4.470 0.004 0.000 0.292 86 S C -0.678 173.948 174.600 0.043 0.000 1.041 86 S CA -0.759 57.470 58.200 0.048 0.000 0.956 86 S CB 1.869 65.090 63.200 0.035 0.000 1.360 86 S HN 0.077 nan 8.310 nan 0.000 0.690 87 R N 1.179 121.700 120.500 0.035 0.000 2.514 87 R HA 0.384 4.727 4.340 0.004 0.000 0.296 87 R C -1.536 174.783 176.300 0.032 0.000 1.012 87 R CA -0.361 55.757 56.100 0.030 0.000 0.897 87 R CB 0.793 31.109 30.300 0.028 0.000 1.184 87 R HN 0.637 nan 8.270 nan 0.000 0.440 88 N N 2.375 121.093 118.700 0.030 0.000 2.454 88 N HA -0.037 4.706 4.740 0.004 0.000 0.254 88 N C -0.296 175.242 175.510 0.046 0.000 1.228 88 N CA -0.216 52.851 53.050 0.030 0.000 0.900 88 N CB 0.519 39.022 38.487 0.025 0.000 1.089 88 N HN 0.291 nan 8.380 nan 0.000 0.449 89 L N 3.843 125.079 121.223 0.022 0.000 2.615 89 L HA -0.101 4.242 4.340 0.004 0.000 0.284 89 L C 0.562 177.454 176.870 0.036 0.000 1.237 89 L CA 0.908 55.753 54.840 0.008 0.000 0.905 89 L CB -0.378 41.657 42.059 -0.040 0.000 1.149 89 L HN 0.704 nan 8.230 nan 0.000 0.499 90 L N 2.029 123.298 121.223 0.077 0.000 5.081 90 L HA -0.252 4.090 4.340 0.004 0.000 0.423 90 L C 0.370 177.495 176.870 0.426 0.000 1.019 90 L CA 0.625 55.543 54.840 0.131 0.000 1.223 90 L CB -2.063 39.951 42.059 -0.076 0.000 1.940 90 L HN 0.765 nan 8.230 nan 0.000 0.675 91 T N 1.846 116.573 114.554 0.288 0.000 2.814 91 T HA 0.330 4.682 4.350 0.004 0.000 0.297 91 T C -2.193 172.521 174.700 0.022 0.000 0.956 91 T CA -0.745 61.459 62.100 0.174 0.000 1.123 91 T CB 1.018 69.931 68.868 0.074 0.000 0.902 91 T HN -0.055 nan 8.240 nan 0.000 0.528 92 P HA 0.230 nan 4.420 nan 0.000 0.276 92 P C -2.548 174.460 177.300 -0.487 0.000 1.264 92 P CA -1.655 60.973 63.100 -0.788 0.000 0.769 92 P CB -0.127 31.115 31.700 -0.763 0.000 0.840 93 P HA 0.186 nan 4.420 nan 0.000 0.280 93 P C -0.760 176.476 177.300 -0.107 0.000 1.244 93 P CA -0.039 62.903 63.100 -0.263 0.000 0.784 93 P CB 0.962 32.360 31.700 -0.504 0.000 0.913 94 V N 3.012 123.003 119.914 0.129 0.000 3.114 94 V HA 0.604 4.727 4.120 0.004 0.000 0.308 94 V C -0.120 176.040 176.094 0.111 0.000 1.168 94 V CA -0.764 61.572 62.300 0.060 0.000 1.015 94 V CB 2.587 34.327 31.823 -0.138 0.000 1.050 94 V HN 0.646 nan 8.190 nan 0.000 0.433 95 K N 0.940 121.265 120.400 -0.125 0.000 2.508 95 K HA 0.688 5.011 4.320 0.004 0.000 0.260 95 K C -2.310 174.300 176.600 0.016 0.000 0.949 95 K CA -0.836 55.403 56.287 -0.080 0.000 0.834 95 K CB 2.659 34.913 32.500 -0.410 0.000 1.365 95 K HN 0.430 nan 8.250 nan 0.000 0.437 96 Y N 1.128 121.545 120.300 0.194 0.000 2.338 96 Y HA 0.445 4.997 4.550 0.004 0.000 0.333 96 Y C -0.618 175.441 175.900 0.265 0.000 0.968 96 Y CA -1.425 56.840 58.100 0.274 0.000 1.123 96 Y CB 1.448 40.132 38.460 0.373 0.000 1.165 96 Y HN 0.520 nan 8.280 nan 0.000 0.452 97 I N 2.591 123.394 120.570 0.389 0.000 2.648 97 I HA 0.872 5.045 4.170 0.004 0.000 0.304 97 I C -0.043 176.237 176.117 0.271 0.000 1.009 97 I CA -0.581 60.870 61.300 0.251 0.000 1.114 97 I CB 1.915 40.002 38.000 0.144 0.000 1.293 97 I HN 0.630 nan 8.210 nan 0.000 0.449 98 A N 2.897 125.801 122.820 0.140 0.000 2.564 98 A HA 0.584 4.907 4.320 0.004 0.000 0.288 98 A C 0.218 177.760 177.584 -0.069 0.000 1.164 98 A CA -0.515 51.569 52.037 0.078 0.000 0.712 98 A CB 1.063 20.093 19.000 0.050 0.000 1.303 98 A HN 0.855 nan 8.150 nan 0.000 0.418 99 N N -0.664 117.963 118.700 -0.122 0.000 2.725 99 N HA -0.220 4.523 4.740 0.004 0.000 0.249 99 N C 1.040 176.460 175.510 -0.151 0.000 1.103 99 N CA 1.001 53.961 53.050 -0.150 0.000 0.707 99 N CB -0.747 37.623 38.487 -0.195 0.000 1.043 99 N HN 0.857 nan 8.380 nan 0.000 0.553 100 M N -1.168 118.295 119.600 -0.227 0.000 2.229 100 M HA -0.090 4.393 4.480 0.004 0.000 0.264 100 M C -0.089 176.029 176.300 -0.303 0.000 1.063 100 M CA 1.425 56.574 55.300 -0.250 0.000 1.114 100 M CB -0.279 32.152 32.600 -0.283 0.000 1.387 100 M HN 0.195 nan 8.290 nan 0.000 0.420 101 H N 0.960 119.980 119.070 -0.083 0.000 2.705 101 H HA 0.398 4.956 4.556 0.004 0.000 0.291 101 H C 1.308 176.629 175.328 -0.012 0.000 1.085 101 H CA -0.018 56.028 56.048 -0.004 0.000 1.357 101 H CB 1.238 31.032 29.762 0.054 0.000 1.419 101 H HN 0.395 nan 8.280 nan 0.000 0.462 102 G N 2.410 111.278 108.800 0.114 0.000 2.462 102 G HA2 -0.289 3.673 3.960 0.004 0.000 0.220 102 G HA3 -0.289 3.673 3.960 0.004 0.000 0.220 102 G C 0.992 175.946 174.900 0.091 0.000 1.121 102 G CA 0.904 46.064 45.100 0.101 0.000 0.758 102 G HN 0.708 nan 8.290 nan 0.000 0.559 103 D N 0.033 120.494 120.400 0.102 0.000 2.340 103 D HA 0.037 4.679 4.640 0.004 0.000 0.220 103 D C 0.514 176.821 176.300 0.013 0.000 1.039 103 D CA -0.022 54.032 54.000 0.090 0.000 0.866 103 D CB -0.106 40.786 40.800 0.154 0.000 0.913 103 D HN 0.361 nan 8.370 nan 0.000 0.523 104 E N 0.119 120.319 120.200 -0.000 0.000 2.121 104 E HA 0.236 4.589 4.350 0.004 0.000 0.255 104 E C 0.288 176.824 176.600 -0.107 0.000 0.906 104 E CA -0.207 56.193 56.400 -0.000 0.000 0.745 104 E CB 1.159 30.916 29.700 0.095 0.000 1.155 104 E HN 0.238 nan 8.360 nan 0.000 0.424 105 T N -2.234 112.189 114.554 -0.219 0.000 2.990 105 T HA 0.029 4.382 4.350 0.004 0.000 0.250 105 T C 1.736 176.389 174.700 -0.078 0.000 1.041 105 T CA -0.020 61.879 62.100 -0.335 0.000 1.010 105 T CB 0.102 68.397 68.868 -0.955 0.000 1.003 105 T HN 0.158 nan 8.240 nan 0.000 0.499 106 V N 2.551 122.488 119.914 0.038 0.000 2.231 106 V HA -0.082 4.041 4.120 0.004 0.000 0.248 106 V C 3.085 179.171 176.094 -0.013 0.000 1.054 106 V CA 2.315 64.674 62.300 0.099 0.000 1.015 106 V CB -1.543 30.360 31.823 0.133 0.000 0.638 106 V HN 0.641 nan 8.190 nan 0.000 0.444 107 G N -0.091 108.682 108.800 -0.045 0.000 2.545 107 G HA2 -0.390 3.572 3.960 0.004 0.000 0.222 107 G HA3 -0.390 3.572 3.960 0.004 0.000 0.222 107 G C 1.656 176.425 174.900 -0.218 0.000 1.126 107 G CA 1.359 46.346 45.100 -0.187 0.000 0.754 107 G HN 0.523 nan 8.290 nan 0.000 0.583 108 R N -0.466 119.936 120.500 -0.164 0.000 2.097 108 R HA -0.155 4.187 4.340 0.004 0.000 0.236 108 R C 2.514 178.671 176.300 -0.237 0.000 1.135 108 R CA 1.886 57.862 56.100 -0.208 0.000 0.934 108 R CB -0.382 29.746 30.300 -0.286 0.000 0.846 108 R HN 0.278 nan 8.270 nan 0.000 0.431 109 Q N 0.563 120.218 119.800 -0.242 0.000 2.123 109 Q HA -0.059 4.284 4.340 0.004 0.000 0.199 109 Q C 2.320 177.961 176.000 -0.599 0.000 0.966 109 Q CA 1.097 56.615 55.803 -0.475 0.000 0.845 109 Q CB -0.148 28.287 28.738 -0.505 0.000 0.907 109 Q HN 0.472 nan 8.270 nan 0.000 0.439 110 L N 0.119 121.178 121.223 -0.274 0.000 2.079 110 L HA -0.208 4.134 4.340 0.004 0.000 0.210 110 L C 2.340 179.201 176.870 -0.016 0.000 1.081 110 L CA 0.993 55.815 54.840 -0.030 0.000 0.752 110 L CB -0.481 41.535 42.059 -0.071 0.000 0.896 110 L HN 0.222 nan 8.230 nan 0.000 0.433 111 L N -1.349 119.797 121.223 -0.129 0.000 2.072 111 L HA -0.153 4.190 4.340 0.004 0.000 0.205 111 L C 2.562 179.447 176.870 0.023 0.000 1.079 111 L CA 0.615 55.447 54.840 -0.013 0.000 0.752 111 L CB -0.449 41.612 42.059 0.004 0.000 0.906 111 L HN 0.045 nan 8.230 nan 0.000 0.436 112 V N -0.429 119.432 119.914 -0.088 0.000 2.282 112 V HA -0.370 3.753 4.120 0.004 0.000 0.249 112 V C 2.242 178.291 176.094 -0.074 0.000 1.057 112 V CA 2.046 64.296 62.300 -0.083 0.000 1.032 112 V CB -0.693 30.986 31.823 -0.240 0.000 0.645 112 V HN 0.372 nan 8.190 nan 0.000 0.447 113 Y N -1.602 118.573 120.300 -0.208 0.000 2.165 113 Y HA -0.350 4.203 4.550 0.005 0.000 0.286 113 Y C 2.584 178.092 175.900 -0.653 0.000 1.155 113 Y CA 1.490 59.234 58.100 -0.593 0.000 1.164 113 Y CB -0.257 37.887 38.460 -0.526 0.000 0.978 113 Y HN 0.291 nan 8.280 nan 0.000 0.513 114 M N 0.619 120.241 119.600 0.038 0.000 2.099 114 M HA -0.131 4.351 4.480 0.004 0.000 0.262 114 M C 2.305 178.653 176.300 0.080 0.000 1.067 114 M CA 1.862 57.285 55.300 0.205 0.000 1.124 114 M CB -0.778 32.000 32.600 0.296 0.000 1.353 114 M HN 0.144 nan 8.290 nan 0.000 0.410 115 A N -0.094 122.741 122.820 0.026 0.000 1.849 115 A HA -0.308 4.015 4.320 0.004 0.000 0.217 115 A C 2.035 179.545 177.584 -0.124 0.000 1.202 115 A CA 2.404 54.421 52.037 -0.033 0.000 0.629 115 A CB -1.126 17.890 19.000 0.025 0.000 0.834 115 A HN 0.720 nan 8.150 nan 0.000 0.447 116 Q N -1.986 117.708 119.800 -0.176 0.000 1.985 116 Q HA -0.269 4.074 4.340 0.004 0.000 0.207 116 Q C 2.077 177.929 176.000 -0.247 0.000 0.996 116 Q CA 2.092 57.755 55.803 -0.232 0.000 0.851 116 Q CB -0.570 27.976 28.738 -0.320 0.000 0.921 116 Q HN 0.763 nan 8.270 nan 0.000 0.418 117 Y N 1.410 121.361 120.300 -0.582 0.000 2.030 117 Y HA -0.345 4.207 4.550 0.004 0.000 0.272 117 Y C 1.966 177.862 175.900 -0.007 0.000 1.185 117 Y CA 1.934 59.893 58.100 -0.235 0.000 1.120 117 Y CB -0.466 37.934 38.460 -0.099 0.000 0.955 117 Y HN 0.054 nan 8.280 nan 0.000 0.495 118 L N -0.801 120.453 121.223 0.053 0.000 1.970 118 L HA -0.296 4.047 4.340 0.004 0.000 0.212 118 L C 2.604 179.431 176.870 -0.071 0.000 1.071 118 L CA 1.717 56.556 54.840 -0.003 0.000 0.751 118 L CB -0.805 41.277 42.059 0.038 0.000 0.889 118 L HN 0.323 nan 8.230 nan 0.000 0.432 119 L N -0.561 120.544 121.223 -0.195 0.000 1.989 119 L HA -0.171 4.171 4.340 0.004 0.000 0.211 119 L C 2.539 179.314 176.870 -0.159 0.000 1.071 119 L CA 1.586 56.205 54.840 -0.369 0.000 0.749 119 L CB -1.045 40.424 42.059 -0.983 0.000 0.890 119 L HN 0.357 nan 8.230 nan 0.000 0.431 120 G N -1.214 107.514 108.800 -0.121 0.000 2.509 120 G HA2 -0.181 3.782 3.960 0.004 0.000 0.218 120 G HA3 -0.181 3.782 3.960 0.004 0.000 0.218 120 G C 1.291 176.177 174.900 -0.023 0.000 1.124 120 G CA 0.469 45.604 45.100 0.059 0.000 0.776 120 G HN 0.374 nan 8.290 nan 0.000 0.547 121 N N -0.501 118.126 118.700 -0.122 0.000 2.257 121 N HA -0.008 4.734 4.740 0.004 0.000 0.200 121 N C 1.767 177.189 175.510 -0.147 0.000 1.163 121 N CA 0.179 53.116 53.050 -0.188 0.000 0.891 121 N CB -0.058 38.178 38.487 -0.419 0.000 1.067 121 N HN 0.571 nan 8.380 nan 0.000 0.497 122 H N 1.417 120.416 119.070 -0.119 0.000 2.426 122 H HA -0.009 4.549 4.556 0.004 0.000 0.298 122 H C 0.766 176.074 175.328 -0.033 0.000 1.107 122 H CA 1.200 57.205 56.048 -0.071 0.000 1.298 122 H CB -0.020 29.701 29.762 -0.068 0.000 1.377 122 H HN 0.250 nan 8.280 nan 0.000 0.519 123 E N 0.677 120.467 120.200 -0.683 0.000 2.299 123 E HA -0.035 4.318 4.350 0.004 0.000 0.193 123 E C 2.379 178.875 176.600 -0.174 0.000 0.998 123 E CA 0.408 56.569 56.400 -0.398 0.000 0.851 123 E CB 0.237 29.693 29.700 -0.408 0.000 0.795 123 E HN 0.708 nan 8.360 nan 0.000 0.492 124 R N 0.087 120.499 120.500 -0.147 0.000 2.105 124 R HA 0.148 4.490 4.340 0.004 0.000 0.214 124 R C 0.528 176.797 176.300 -0.051 0.000 1.091 124 R CA 0.339 56.391 56.100 -0.080 0.000 1.007 124 R CB -0.004 30.256 30.300 -0.066 0.000 0.912 124 R HN -0.084 nan 8.270 nan 0.000 0.450 125 I N 1.258 121.798 120.570 -0.051 0.000 2.312 125 I HA 0.114 4.287 4.170 0.004 0.000 0.290 125 I C 1.183 177.298 176.117 -0.003 0.000 1.008 125 I CA 0.027 61.316 61.300 -0.018 0.000 1.226 125 I CB 1.862 39.856 38.000 -0.009 0.000 1.371 125 I HN 0.044 nan 8.210 nan 0.000 0.468 126 S N 3.398 119.099 115.700 0.003 0.000 2.359 126 S HA -0.224 4.249 4.470 0.004 0.000 0.223 126 S C 1.639 176.249 174.600 0.017 0.000 1.039 126 S CA 1.957 60.161 58.200 0.007 0.000 1.042 126 S CB -0.103 63.099 63.200 0.004 0.000 0.915 126 S HN 0.742 nan 8.310 nan 0.000 0.439 127 D N 1.015 121.429 120.400 0.023 0.000 2.127 127 D HA -0.137 4.506 4.640 0.004 0.000 0.190 127 D C 1.985 178.310 176.300 0.042 0.000 1.000 127 D CA 1.453 55.471 54.000 0.030 0.000 0.839 127 D CB -0.553 40.273 40.800 0.044 0.000 0.955 127 D HN 0.401 nan 8.370 nan 0.000 0.446 128 L N 0.330 121.588 121.223 0.058 0.000 2.046 128 L HA -0.063 4.280 4.340 0.004 0.000 0.208 128 L C 2.672 179.589 176.870 0.078 0.000 1.077 128 L CA 1.316 56.202 54.840 0.077 0.000 0.747 128 L CB -0.798 41.301 42.059 0.066 0.000 0.896 128 L HN 0.070 nan 8.230 nan 0.000 0.432 129 G N -1.073 107.773 108.800 0.076 0.000 2.450 129 G HA2 -0.279 3.684 3.960 0.004 0.000 0.220 129 G HA3 -0.279 3.684 3.960 0.004 0.000 0.220 129 G C 1.604 176.541 174.900 0.062 0.000 1.130 129 G CA 0.344 45.507 45.100 0.105 0.000 0.760 129 G HN 0.257 nan 8.290 nan 0.000 0.557 130 Q N -0.387 119.430 119.800 0.029 0.000 2.137 130 Q HA 0.053 4.396 4.340 0.004 0.000 0.198 130 Q C 2.559 178.548 176.000 -0.018 0.000 0.960 130 Q CA 0.627 56.429 55.803 -0.003 0.000 0.847 130 Q CB -0.263 28.463 28.738 -0.020 0.000 0.915 130 Q HN 0.436 nan 8.270 nan 0.000 0.448 131 L N 0.341 121.566 121.223 0.004 0.000 2.013 131 L HA -0.172 4.171 4.340 0.004 0.000 0.212 131 L C 2.235 179.121 176.870 0.026 0.000 1.073 131 L CA 1.639 56.491 54.840 0.021 0.000 0.753 131 L CB -0.787 41.308 42.059 0.060 0.000 0.890 131 L HN -0.012 nan 8.230 nan 0.000 0.432 132 V N -0.021 119.900 119.914 0.011 0.000 2.358 132 V HA -0.232 3.891 4.120 0.004 0.000 0.246 132 V C 2.329 178.402 176.094 -0.034 0.000 1.047 132 V CA 1.742 64.020 62.300 -0.037 0.000 1.035 132 V CB -0.936 30.822 31.823 -0.108 0.000 0.658 132 V HN 0.490 nan 8.190 nan 0.000 0.452 133 N N 0.841 119.535 118.700 -0.009 0.000 2.289 133 N HA -0.118 4.625 4.740 0.004 0.000 0.184 133 N C 1.831 177.344 175.510 0.005 0.000 1.016 133 N CA 1.754 54.803 53.050 -0.003 0.000 0.872 133 N CB -0.188 38.303 38.487 0.007 0.000 0.973 133 N HN 0.661 nan 8.380 nan 0.000 0.433 134 S N -2.575 113.133 115.700 0.013 0.000 2.539 134 S HA 0.240 4.713 4.470 0.004 0.000 0.221 134 S C 0.245 174.939 174.600 0.157 0.000 0.987 134 S CA -0.408 57.824 58.200 0.054 0.000 0.929 134 S CB 0.508 63.677 63.200 -0.052 0.000 0.832 134 S HN -0.031 nan 8.310 nan 0.000 0.492 135 T N 1.690 116.297 114.554 0.088 0.000 2.952 135 T HA 0.450 4.803 4.350 0.004 0.000 0.305 135 T C -1.930 172.755 174.700 -0.025 0.000 1.064 135 T CA -0.606 61.525 62.100 0.052 0.000 1.008 135 T CB 1.849 70.775 68.868 0.097 0.000 1.078 135 T HN -0.020 nan 8.240 nan 0.000 0.459 136 D N 1.970 122.339 120.400 -0.053 0.000 2.359 136 D HA 0.496 5.139 4.640 0.004 0.000 0.230 136 D C -0.605 175.683 176.300 -0.020 0.000 1.118 136 D CA -0.168 53.800 54.000 -0.053 0.000 0.844 136 D CB 0.380 41.177 40.800 -0.004 0.000 1.059 136 D HN 0.368 nan 8.370 nan 0.000 0.493 137 I N 3.437 123.931 120.570 -0.126 0.000 2.378 137 I HA 0.310 4.482 4.170 0.004 0.000 0.291 137 I C -0.880 175.143 176.117 -0.157 0.000 0.992 137 I CA -0.905 60.353 61.300 -0.070 0.000 1.154 137 I CB 1.159 39.112 38.000 -0.079 0.000 1.315 137 I HN 0.257 nan 8.210 nan 0.000 0.448 138 Y N 6.268 126.620 120.300 0.087 0.000 2.341 138 Y HA 0.592 5.144 4.550 0.004 0.000 0.338 138 Y C -0.469 175.549 175.900 0.197 0.000 0.965 138 Y CA -0.677 57.542 58.100 0.198 0.000 1.108 138 Y CB 1.633 40.351 38.460 0.429 0.000 1.180 138 Y HN 0.280 nan 8.280 nan 0.000 0.458 139 L N 4.752 126.142 121.223 0.279 0.000 2.325 139 L HA 0.594 4.937 4.340 0.004 0.000 0.281 139 L C -0.881 176.165 176.870 0.295 0.000 1.004 139 L CA -1.009 54.001 54.840 0.284 0.000 0.823 139 L CB 1.564 43.752 42.059 0.214 0.000 1.236 139 L HN 0.343 nan 8.230 nan 0.000 0.415 140 V N 4.792 124.870 119.914 0.274 0.000 2.235 140 V HA 0.183 4.305 4.120 0.004 0.000 0.266 140 V C -1.626 174.536 176.094 0.113 0.000 1.055 140 V CA -1.104 61.300 62.300 0.173 0.000 0.844 140 V CB 0.978 32.854 31.823 0.089 0.000 1.097 140 V HN 0.564 nan 8.190 nan 0.000 0.453 141 P HA -0.125 nan 4.420 nan 0.000 0.216 141 P C 0.792 178.024 177.300 -0.114 0.000 1.154 141 P CA 1.528 64.603 63.100 -0.042 0.000 0.865 141 P CB 0.281 31.904 31.700 -0.128 0.000 0.789 142 T N -2.557 111.919 114.554 -0.131 0.000 2.900 142 T HA 0.537 4.890 4.350 0.004 0.000 0.295 142 T C -0.030 174.607 174.700 -0.104 0.000 1.044 142 T CA -0.700 61.310 62.100 -0.150 0.000 0.995 142 T CB 0.763 69.494 68.868 -0.228 0.000 1.072 142 T HN -0.187 nan 8.240 nan 0.000 0.473 143 M N 3.189 122.734 119.600 -0.093 0.000 2.300 143 M HA 0.428 4.911 4.480 0.004 0.000 0.313 143 M C -0.249 176.008 176.300 -0.072 0.000 0.988 143 M CA 0.117 55.373 55.300 -0.074 0.000 1.012 143 M CB 0.376 32.948 32.600 -0.046 0.000 1.586 143 M HN 0.516 nan 8.290 nan 0.000 0.562 144 N N 0.656 119.314 118.700 -0.070 0.000 2.722 144 N HA 0.306 5.049 4.740 0.004 0.000 0.242 144 N C -2.567 172.945 175.510 0.004 0.000 1.398 144 N CA -1.509 51.519 53.050 -0.037 0.000 0.755 144 N CB 1.118 39.585 38.487 -0.033 0.000 1.268 144 N HN -0.070 nan 8.380 nan 0.000 0.522 145 P HA -0.002 nan 4.420 nan 0.000 0.217 145 P C 0.413 177.771 177.300 0.095 0.000 1.150 145 P CA 1.063 64.194 63.100 0.052 0.000 0.832 145 P CB 0.556 32.262 31.700 0.011 0.000 0.787 146 D N -0.652 119.777 120.400 0.047 0.000 2.123 146 D HA -0.052 4.591 4.640 0.004 0.000 0.200 146 D C 2.318 178.644 176.300 0.044 0.000 0.976 146 D CA 1.538 55.561 54.000 0.038 0.000 0.831 146 D CB -1.215 39.595 40.800 0.016 0.000 0.974 146 D HN 0.109 nan 8.370 nan 0.000 0.469 147 G N -0.006 108.826 108.800 0.052 0.000 2.446 147 G HA2 -0.338 3.624 3.960 0.004 0.000 0.217 147 G HA3 -0.338 3.624 3.960 0.004 0.000 0.217 147 G C 1.606 176.559 174.900 0.088 0.000 1.168 147 G CA 0.909 46.047 45.100 0.065 0.000 0.771 147 G HN 0.290 nan 8.290 nan 0.000 0.551 148 Y N 2.123 122.409 120.300 -0.023 0.000 2.097 148 Y HA -0.078 4.474 4.550 0.004 0.000 0.282 148 Y C 2.941 178.847 175.900 0.010 0.000 1.152 148 Y CA 1.633 59.712 58.100 -0.034 0.000 1.136 148 Y CB -0.689 37.724 38.460 -0.079 0.000 0.975 148 Y HN 0.253 nan 8.280 nan 0.000 0.498 149 A N 0.119 122.897 122.820 -0.071 0.000 2.032 149 A HA -0.190 4.133 4.320 0.004 0.000 0.221 149 A C 2.145 179.648 177.584 -0.134 0.000 1.165 149 A CA 2.027 53.975 52.037 -0.149 0.000 0.645 149 A CB -1.171 17.820 19.000 -0.015 0.000 0.807 149 A HN 0.582 nan 8.150 nan 0.000 0.453 150 L N -0.375 120.805 121.223 -0.071 0.000 2.558 150 L HA 0.081 4.424 4.340 0.004 0.000 0.225 150 L C 0.699 177.541 176.870 -0.047 0.000 1.128 150 L CA -0.206 54.606 54.840 -0.046 0.000 0.868 150 L CB 0.055 42.109 42.059 -0.009 0.000 1.006 150 L HN 0.147 nan 8.230 nan 0.000 0.454 151 S N -0.514 115.150 115.700 -0.059 0.000 2.652 151 S HA 0.266 4.739 4.470 0.004 0.000 0.270 151 S C -0.196 174.369 174.600 -0.059 0.000 1.243 151 S CA -0.475 57.730 58.200 0.008 0.000 0.999 151 S CB 1.507 64.788 63.200 0.135 0.000 0.973 151 S HN 0.153 nan 8.310 nan 0.000 0.544 152 Q N 1.364 121.106 119.800 -0.095 0.000 2.341 152 Q HA 0.224 4.566 4.340 0.004 0.000 0.268 152 Q C -0.722 174.841 176.000 -0.729 0.000 1.013 152 Q CA -0.405 55.221 55.803 -0.295 0.000 0.798 152 Q CB 0.954 29.583 28.738 -0.181 0.000 1.253 152 Q HN 0.731 nan 8.270 nan 0.000 0.457 153 E N 2.474 121.997 120.200 -1.128 0.000 2.608 153 E HA 0.031 4.384 4.350 0.004 0.000 0.259 153 E C 0.522 176.737 176.600 -0.641 0.000 0.951 153 E CA 1.585 57.072 56.400 -1.523 0.000 0.945 153 E CB 0.128 29.426 29.700 -0.670 0.000 0.916 153 E HN 0.933 nan 8.360 nan 0.000 0.477 154 G N 4.088 112.634 108.800 -0.424 0.000 2.339 154 G HA2 -0.281 3.682 3.960 0.004 0.000 0.209 154 G HA3 -0.281 3.682 3.960 0.004 0.000 0.209 154 G C 0.094 174.968 174.900 -0.043 0.000 1.015 154 G CA 0.004 45.032 45.100 -0.119 0.000 0.635 154 G HN 0.658 nan 8.290 nan 0.000 0.499 155 N N 0.964 119.619 118.700 -0.074 0.000 2.406 155 N HA 0.301 5.044 4.740 0.004 0.000 0.274 155 N C 1.337 176.904 175.510 0.095 0.000 1.249 155 N CA 0.043 53.099 53.050 0.011 0.000 0.951 155 N CB 0.443 38.931 38.487 0.001 0.000 1.241 155 N HN 0.366 nan 8.380 nan 0.000 0.485 156 c N 2.129 120.778 118.600 0.081 0.000 2.435 156 c HA -0.052 4.521 4.570 0.004 0.000 0.279 156 c C 0.883 175.028 174.090 0.093 0.000 1.321 156 c CA 0.713 57.105 56.329 0.104 0.000 1.752 156 c CB -0.923 41.639 42.510 0.087 0.000 1.959 156 c HN 0.704 nan 8.230 nan 0.000 0.500 157 E N 0.221 120.455 120.200 0.057 0.000 2.214 157 E HA 0.346 4.698 4.350 0.004 0.000 0.274 157 E C -0.088 176.518 176.600 0.010 0.000 0.977 157 E CA -0.003 56.418 56.400 0.034 0.000 0.827 157 E CB 1.030 30.730 29.700 -0.000 0.000 1.130 157 E HN 0.124 nan 8.360 nan 0.000 0.394 158 S N 1.814 117.512 115.700 -0.003 0.000 2.573 158 S HA 0.112 4.584 4.470 0.004 0.000 0.277 158 S C 0.160 174.675 174.600 -0.142 0.000 1.346 158 S CA -0.538 57.645 58.200 -0.028 0.000 1.034 158 S CB 0.216 63.441 63.200 0.042 0.000 0.879 158 S HN 0.374 nan 8.310 nan 0.000 0.528 159 L N 5.411 126.579 121.223 -0.090 0.000 2.483 159 L HA 0.147 4.490 4.340 0.004 0.000 0.276 159 L C -1.064 175.690 176.870 -0.194 0.000 1.213 159 L CA -1.299 53.477 54.840 -0.106 0.000 0.843 159 L CB 0.000 42.031 42.059 -0.047 0.000 1.107 159 L HN 0.617 nan 8.230 nan 0.000 0.487 160 P HA -0.290 nan 4.420 nan 0.000 0.230 160 P C 0.236 177.432 177.300 -0.173 0.000 1.124 160 P CA 2.034 65.040 63.100 -0.157 0.000 0.985 160 P CB -0.028 31.621 31.700 -0.084 0.000 0.774 161 N N -3.994 114.651 118.700 -0.091 0.000 2.238 161 N HA 0.167 4.910 4.740 0.004 0.000 0.222 161 N C -0.469 175.118 175.510 0.128 0.000 1.133 161 N CA -0.242 52.813 53.050 0.007 0.000 0.854 161 N CB -0.107 38.397 38.487 0.028 0.000 1.041 161 N HN 0.129 nan 8.380 nan 0.000 0.510 162 Y N -1.691 118.608 120.300 -0.001 0.000 4.668 162 Y HA -0.266 4.286 4.550 0.003 0.000 0.234 162 Y C -0.066 175.845 175.900 0.017 0.000 1.056 162 Y CA -0.285 57.819 58.100 0.005 0.000 2.025 162 Y CB -1.906 36.553 38.460 -0.002 0.000 1.613 162 Y HN -0.067 nan 8.280 nan 0.000 0.653 163 V N 0.580 120.555 119.914 0.103 0.000 2.617 163 V HA 0.209 4.332 4.120 0.004 0.000 0.304 163 V C 1.425 177.563 176.094 0.073 0.000 1.040 163 V CA 2.094 64.437 62.300 0.071 0.000 1.149 163 V CB 0.723 32.563 31.823 0.028 0.000 0.914 163 V HN 0.840 nan 8.190 nan 0.000 0.487 164 G N 4.321 113.167 108.800 0.076 0.000 2.284 164 G HA2 -0.317 3.646 3.960 0.004 0.000 0.230 164 G HA3 -0.317 3.646 3.960 0.004 0.000 0.230 164 G C 1.185 176.156 174.900 0.119 0.000 1.021 164 G CA 0.681 45.829 45.100 0.079 0.000 0.619 164 G HN 0.681 nan 8.290 nan 0.000 0.510 165 R N 1.356 121.951 120.500 0.159 0.000 2.055 165 R HA 0.241 4.583 4.340 0.004 0.000 0.228 165 R C 1.887 178.313 176.300 0.209 0.000 1.143 165 R CA 1.705 57.933 56.100 0.214 0.000 0.945 165 R CB -0.662 29.780 30.300 0.236 0.000 0.841 165 R HN 0.575 nan 8.270 nan 0.000 0.429 166 G N 0.716 109.606 108.800 0.150 0.000 2.616 166 G HA2 0.025 3.988 3.960 0.004 0.000 0.268 166 G HA3 0.025 3.988 3.960 0.004 0.000 0.268 166 G C -0.312 174.623 174.900 0.058 0.000 1.213 166 G CA -0.432 44.727 45.100 0.097 0.000 0.926 166 G HN 0.565 nan 8.290 nan 0.000 0.523 167 N N -0.926 117.789 118.700 0.025 0.000 2.285 167 N HA 0.246 4.989 4.740 0.004 0.000 0.278 167 N C 1.512 177.029 175.510 0.013 0.000 1.289 167 N CA 0.383 53.439 53.050 0.009 0.000 0.934 167 N CB -0.192 38.285 38.487 -0.017 0.000 1.048 167 N HN 0.468 nan 8.380 nan 0.000 0.499 168 A N -1.587 121.235 122.820 0.003 0.000 2.119 168 A HA 0.269 4.592 4.320 0.004 0.000 0.217 168 A C 1.864 179.449 177.584 0.002 0.000 1.153 168 A CA 1.348 53.387 52.037 0.005 0.000 0.692 168 A CB -1.028 17.973 19.000 0.001 0.000 0.799 168 A HN 0.829 nan 8.150 nan 0.000 0.458 169 A N -1.165 121.653 122.820 -0.003 0.000 2.307 169 A HA 0.325 4.648 4.320 0.004 0.000 0.218 169 A C 0.699 178.284 177.584 0.001 0.000 1.228 169 A CA 0.424 52.458 52.037 -0.005 0.000 0.857 169 A CB -0.728 18.263 19.000 -0.015 0.000 0.897 169 A HN 0.593 nan 8.150 nan 0.000 0.495 170 N N -1.477 117.229 118.700 0.011 0.000 2.776 170 N HA -0.183 4.560 4.740 0.004 0.000 0.250 170 N C -0.289 175.232 175.510 0.018 0.000 1.112 170 N CA 0.840 53.904 53.050 0.024 0.000 0.733 170 N CB -1.374 37.128 38.487 0.025 0.000 1.097 170 N HN 0.804 nan 8.380 nan 0.000 0.558 171 I N -2.574 118.000 120.570 0.006 0.000 2.437 171 I HA 0.440 4.613 4.170 0.004 0.000 0.298 171 I C -0.025 176.100 176.117 0.014 0.000 0.984 171 I CA -0.768 60.532 61.300 -0.000 0.000 1.214 171 I CB 1.258 39.246 38.000 -0.021 0.000 1.365 171 I HN -0.082 nan 8.210 nan 0.000 0.469 172 D N 5.872 126.287 120.400 0.025 0.000 2.352 172 D HA 0.147 4.790 4.640 0.004 0.000 0.245 172 D C 0.935 177.266 176.300 0.052 0.000 1.224 172 D CA 0.089 54.132 54.000 0.071 0.000 0.879 172 D CB 0.767 41.616 40.800 0.081 0.000 1.057 172 D HN 0.762 nan 8.370 nan 0.000 0.491 173 L N 3.412 124.644 121.223 0.014 0.000 2.261 173 L HA -0.166 4.176 4.340 0.004 0.000 0.216 173 L C 1.683 178.624 176.870 0.118 0.000 1.114 173 L CA 0.573 55.416 54.840 0.006 0.000 0.777 173 L CB -0.330 41.711 42.059 -0.030 0.000 0.910 173 L HN 0.310 nan 8.230 nan 0.000 0.440 174 N N -0.041 118.711 118.700 0.087 0.000 2.434 174 N HA -0.045 4.698 4.740 0.004 0.000 0.196 174 N C 1.091 176.685 175.510 0.140 0.000 1.183 174 N CA 0.317 53.451 53.050 0.140 0.000 0.849 174 N CB 0.203 38.800 38.487 0.182 0.000 0.992 174 N HN 0.101 nan 8.380 nan 0.000 0.460 175 R N -1.126 119.445 120.500 0.119 0.000 2.509 175 R HA 0.184 4.526 4.340 0.004 0.000 0.297 175 R C 0.210 176.544 176.300 0.056 0.000 0.951 175 R CA -0.009 56.138 56.100 0.078 0.000 1.103 175 R CB 0.103 30.427 30.300 0.039 0.000 1.283 175 R HN 0.097 nan 8.270 nan 0.000 0.534 176 D N -0.578 119.852 120.400 0.050 0.000 2.379 176 D HA 0.103 4.746 4.640 0.004 0.000 0.208 176 D C -0.282 175.896 176.300 -0.204 0.000 1.065 176 D CA 0.016 53.960 54.000 -0.094 0.000 0.848 176 D CB 0.274 40.966 40.800 -0.180 0.000 0.949 176 D HN -0.129 nan 8.370 nan 0.000 0.509 177 F N 0.905 120.754 119.950 -0.169 0.000 2.382 177 F HA 0.347 4.877 4.527 0.004 0.000 0.331 177 F C -1.611 174.066 175.800 -0.204 0.000 1.121 177 F CA -2.315 55.504 58.000 -0.303 0.000 1.183 177 F CB 0.285 39.063 39.000 -0.370 0.000 1.207 177 F HN -0.181 nan 8.300 nan 0.000 0.555 178 P HA -0.030 nan 4.420 nan 0.000 0.264 178 P C -1.066 176.320 177.300 0.142 0.000 1.183 178 P CA 0.179 63.255 63.100 -0.041 0.000 0.763 178 P CB 0.437 32.010 31.700 -0.212 0.000 0.807 179 D N 1.139 121.661 120.400 0.204 0.000 2.168 179 D HA 0.126 4.769 4.640 0.004 0.000 0.246 179 D C 1.403 177.942 176.300 0.398 0.000 1.050 179 D CA -0.645 53.520 54.000 0.274 0.000 0.857 179 D CB 1.007 41.909 40.800 0.169 0.000 1.169 179 D HN 0.228 nan 8.370 nan 0.000 0.453 180 R N 2.952 123.690 120.500 0.396 0.000 2.120 180 R HA -0.035 4.308 4.340 0.004 0.000 0.234 180 R C 0.532 176.879 176.300 0.078 0.000 1.123 180 R CA 0.657 56.877 56.100 0.199 0.000 0.975 180 R CB -0.668 29.642 30.300 0.017 0.000 0.866 180 R HN 0.329 nan 8.270 nan 0.000 0.446 192 Q N -2.227 117.533 119.800 -0.067 0.000 2.534 192 Q HA 0.229 4.572 4.340 0.004 0.000 0.335 192 Q C -0.692 175.273 176.000 -0.058 0.000 0.636 192 Q CA 0.195 55.965 55.803 -0.055 0.000 1.083 192 Q CB 0.035 28.737 28.738 -0.061 0.000 1.144 192 Q HN 1.043 nan 8.270 nan 0.000 0.472 193 S N 0.540 116.206 115.700 -0.057 0.000 2.767 193 S HA 0.258 4.731 4.470 0.004 0.000 0.253 193 S C -0.370 174.181 174.600 -0.083 0.000 1.082 193 S CA -0.017 58.148 58.200 -0.058 0.000 1.148 193 S CB -0.454 62.719 63.200 -0.044 0.000 0.808 193 S HN 0.146 nan 8.310 nan 0.000 0.466 194 R N 1.289 121.723 120.500 -0.111 0.000 2.500 194 R HA 0.301 4.644 4.340 0.004 0.000 0.275 194 R C 0.086 176.292 176.300 -0.157 0.000 1.051 194 R CA -0.726 55.276 56.100 -0.164 0.000 1.088 194 R CB 0.389 30.549 30.300 -0.235 0.000 1.063 194 R HN 0.308 nan 8.270 nan 0.000 0.511 195 Q N 1.921 121.613 119.800 -0.180 0.000 2.421 195 Q HA 0.044 4.387 4.340 0.004 0.000 0.255 195 Q C -1.616 174.291 176.000 -0.156 0.000 1.013 195 Q CA -1.633 54.083 55.803 -0.146 0.000 0.895 195 Q CB 0.273 28.929 28.738 -0.137 0.000 1.271 195 Q HN 0.348 nan 8.270 nan 0.000 0.460 196 P HA -0.193 nan 4.420 nan 0.000 0.217 196 P C 0.490 177.715 177.300 -0.125 0.000 1.151 196 P CA 1.508 64.549 63.100 -0.098 0.000 0.849 196 P CB 0.424 32.084 31.700 -0.066 0.000 0.787 197 E N -1.510 118.610 120.200 -0.133 0.000 2.112 197 E HA -0.073 4.280 4.350 0.004 0.000 0.190 197 E C 1.997 178.490 176.600 -0.179 0.000 0.979 197 E CA 1.317 57.638 56.400 -0.133 0.000 0.814 197 E CB -1.207 28.432 29.700 -0.101 0.000 0.762 197 E HN 0.202 nan 8.360 nan 0.000 0.460 198 T N 0.712 115.086 114.554 -0.299 0.000 2.708 198 T HA -0.157 4.195 4.350 0.004 0.000 0.266 198 T C 2.029 176.435 174.700 -0.490 0.000 1.037 198 T CA 1.358 63.085 62.100 -0.623 0.000 1.146 198 T CB -0.444 67.933 68.868 -0.819 0.000 0.865 198 T HN 0.267 nan 8.240 nan 0.000 0.435 199 A N 1.605 124.233 122.820 -0.320 0.000 1.908 199 A HA 0.081 4.404 4.320 0.004 0.000 0.218 199 A C 2.657 180.171 177.584 -0.117 0.000 1.181 199 A CA 1.989 53.902 52.037 -0.206 0.000 0.627 199 A CB -1.191 17.724 19.000 -0.142 0.000 0.818 199 A HN 0.519 nan 8.150 nan 0.000 0.445 200 A N -0.663 122.090 122.820 -0.112 0.000 1.883 200 A HA -0.043 4.280 4.320 0.004 0.000 0.217 200 A C 2.121 179.713 177.584 0.014 0.000 1.186 200 A CA 1.760 53.750 52.037 -0.078 0.000 0.624 200 A CB -0.612 18.297 19.000 -0.151 0.000 0.822 200 A HN 0.421 nan 8.150 nan 0.000 0.444 201 L N -0.691 120.555 121.223 0.037 0.000 2.027 201 L HA -0.126 4.217 4.340 0.004 0.000 0.206 201 L C 2.584 179.626 176.870 0.287 0.000 1.074 201 L CA 1.343 56.317 54.840 0.222 0.000 0.745 201 L CB -0.588 41.649 42.059 0.296 0.000 0.898 201 L HN 0.211 nan 8.230 nan 0.000 0.433 202 V N 0.132 120.126 119.914 0.132 0.000 2.231 202 V HA -0.402 3.721 4.120 0.004 0.000 0.250 202 V C 2.341 178.585 176.094 0.250 0.000 1.058 202 V CA 2.217 64.595 62.300 0.130 0.000 1.022 202 V CB -0.767 30.959 31.823 -0.161 0.000 0.640 202 V HN 0.504 nan 8.190 nan 0.000 0.445 203 N N -1.094 117.706 118.700 0.167 0.000 2.049 203 N HA -0.264 4.478 4.740 0.004 0.000 0.198 203 N C 1.308 176.982 175.510 0.272 0.000 1.030 203 N CA 2.084 55.247 53.050 0.187 0.000 0.870 203 N CB -0.563 38.008 38.487 0.141 0.000 1.045 203 N HN 0.688 nan 8.380 nan 0.000 0.434 204 W N 1.618 122.970 121.300 0.088 0.000 2.333 204 W HA 0.009 4.673 4.660 0.008 0.000 0.316 204 W C 2.050 178.684 176.519 0.192 0.000 1.215 204 W CA 1.028 58.435 57.345 0.103 0.000 1.278 204 W CB -0.728 28.762 29.460 0.051 0.000 1.154 204 W HN 0.033 nan 8.180 nan 0.000 0.486 205 I N 0.621 121.325 120.570 0.224 0.000 2.264 205 I HA -0.289 3.883 4.170 0.004 0.000 0.248 205 I C 2.071 178.273 176.117 0.142 0.000 1.111 205 I CA 1.772 63.130 61.300 0.097 0.000 1.382 205 I CB -0.875 37.281 38.000 0.260 0.000 1.060 205 I HN -0.017 nan 8.210 nan 0.000 0.418 206 V N -2.596 117.420 119.914 0.171 0.000 3.649 206 V HA 0.056 4.179 4.120 0.004 0.000 0.275 206 V C 2.132 178.263 176.094 0.062 0.000 1.281 206 V CA 0.960 63.330 62.300 0.116 0.000 1.143 206 V CB -0.287 31.628 31.823 0.154 0.000 0.892 206 V HN 0.441 nan 8.190 nan 0.000 0.441 207 S N -0.280 115.450 115.700 0.049 0.000 2.501 207 S HA 0.220 4.693 4.470 0.004 0.000 0.220 207 S C 0.702 175.236 174.600 -0.110 0.000 0.997 207 S CA 0.029 58.238 58.200 0.015 0.000 0.919 207 S CB -0.178 63.082 63.200 0.100 0.000 0.778 207 S HN 0.743 nan 8.310 nan 0.000 0.523 208 K N 1.197 121.446 120.400 -0.253 0.000 2.508 208 K HA 0.396 4.719 4.320 0.004 0.000 0.260 208 K C -3.077 173.238 176.600 -0.475 0.000 0.949 208 K CA -2.201 53.789 56.287 -0.494 0.000 0.834 208 K CB 2.069 33.966 32.500 -1.006 0.000 1.365 208 K HN -0.154 nan 8.250 nan 0.000 0.437 209 P HA 0.047 nan 4.420 nan 0.000 0.228 209 P C -0.713 176.378 177.300 -0.348 0.000 1.748 209 P CA -0.135 62.838 63.100 -0.212 0.000 0.909 209 P CB -0.580 31.113 31.700 -0.012 0.000 1.882 210 F N -0.069 119.702 119.950 -0.298 0.000 2.623 210 F HA -0.112 4.418 4.527 0.004 0.000 0.383 210 F C 2.111 177.726 175.800 -0.308 0.000 1.077 210 F CA 0.087 57.873 58.000 -0.355 0.000 1.268 210 F CB 0.506 39.288 39.000 -0.363 0.000 1.053 210 F HN -0.085 nan 8.300 nan 0.000 0.571 211 V N 3.281 123.058 119.914 -0.230 0.000 2.436 211 V HA 0.041 4.163 4.120 0.004 0.000 0.240 211 V C -0.021 175.940 176.094 -0.222 0.000 1.040 211 V CA 0.695 62.798 62.300 -0.329 0.000 1.052 211 V CB 0.072 31.525 31.823 -0.617 0.000 0.707 211 V HN 0.548 nan 8.190 nan 0.000 0.469 212 L N -0.971 120.149 121.223 -0.171 0.000 2.393 212 L HA 0.803 5.146 4.340 0.004 0.000 0.260 212 L C -0.824 176.008 176.870 -0.064 0.000 1.002 212 L CA 0.035 54.811 54.840 -0.106 0.000 0.818 212 L CB 2.195 44.157 42.059 -0.162 0.000 1.369 212 L HN 0.045 nan 8.230 nan 0.000 0.412 213 S N 2.272 117.977 115.700 0.008 0.000 2.565 213 S HA 0.981 5.453 4.470 0.004 0.000 0.269 213 S C -1.864 172.794 174.600 0.097 0.000 1.153 213 S CA 0.119 58.327 58.200 0.013 0.000 0.835 213 S CB 1.521 64.690 63.200 -0.052 0.000 1.122 213 S HN 1.467 nan 8.310 nan 0.000 0.462 214 A N 2.378 125.287 122.820 0.148 0.000 2.547 214 A HA 0.762 5.085 4.320 0.004 0.000 0.297 214 A C -1.154 176.277 177.584 -0.255 0.000 1.056 214 A CA -0.841 51.146 52.037 -0.084 0.000 0.688 214 A CB 1.142 20.041 19.000 -0.168 0.000 1.282 214 A HN 1.070 nan 8.150 nan 0.000 0.400 215 N N -0.049 118.415 118.700 -0.394 0.000 2.238 215 N HA 0.789 5.532 4.740 0.004 0.000 0.302 215 N C -1.363 173.907 175.510 -0.400 0.000 1.072 215 N CA -0.601 52.270 53.050 -0.299 0.000 0.792 215 N CB 1.493 39.951 38.487 -0.048 0.000 1.425 215 N HN 0.294 nan 8.380 nan 0.000 0.478 216 F N 0.537 120.470 119.950 -0.028 0.000 2.450 216 F HA 0.491 5.020 4.527 0.004 0.000 0.332 216 F C 0.786 176.528 175.800 -0.097 0.000 1.093 216 F CA -0.399 57.586 58.000 -0.026 0.000 1.003 216 F CB 1.370 40.314 39.000 -0.092 0.000 1.151 216 F HN 0.371 nan 8.300 nan 0.000 0.474 217 H N -0.022 119.140 119.070 0.152 0.000 2.906 217 H HA 0.756 5.315 4.556 0.005 0.000 0.337 217 H C -0.458 174.955 175.328 0.142 0.000 1.257 217 H CA -1.247 54.893 56.048 0.154 0.000 1.192 217 H CB 2.176 32.029 29.762 0.152 0.000 1.912 217 H HN 0.778 nan 8.280 nan 0.000 0.573 218 G N -2.030 106.933 108.800 0.271 0.000 2.642 218 G HA2 0.468 4.430 3.960 0.004 0.000 0.293 218 G HA3 0.468 4.430 3.960 0.004 0.000 0.293 218 G C 0.237 175.262 174.900 0.208 0.000 1.341 218 G CA -0.256 44.964 45.100 0.200 0.000 0.916 218 G HN 0.833 nan 8.290 nan 0.000 0.474 219 G N -1.588 107.327 108.800 0.192 0.000 2.336 219 G HA2 0.438 4.401 3.960 0.004 0.000 0.194 219 G HA3 0.438 4.401 3.960 0.004 0.000 0.194 219 G C 0.311 175.345 174.900 0.223 0.000 0.999 219 G CA 1.053 46.275 45.100 0.204 0.000 0.669 219 G HN 2.323 nan 8.290 nan 0.000 0.482 220 A N -1.438 121.504 122.820 0.204 0.000 2.540 220 A HA 0.789 5.112 4.320 0.004 0.000 0.291 220 A C -1.543 176.088 177.584 0.079 0.000 1.083 220 A CA 0.138 52.273 52.037 0.164 0.000 0.650 220 A CB 1.119 20.249 19.000 0.217 0.000 1.292 220 A HN 1.434 nan 8.150 nan 0.000 0.435 221 V N 0.585 120.514 119.914 0.025 0.000 2.340 221 V HA 0.692 4.815 4.120 0.004 0.000 0.277 221 V C -0.519 175.488 176.094 -0.145 0.000 1.017 221 V CA -0.381 61.890 62.300 -0.049 0.000 0.820 221 V CB 0.457 32.270 31.823 -0.015 0.000 1.028 221 V HN 1.485 nan 8.190 nan 0.000 0.436 222 V N 3.320 123.077 119.914 -0.262 0.000 3.177 222 V HA 0.827 4.950 4.120 0.004 0.000 0.287 222 V C -0.984 174.885 176.094 -0.375 0.000 1.465 222 V CA -0.041 62.006 62.300 -0.421 0.000 1.020 222 V CB 2.554 33.789 31.823 -0.980 0.000 1.152 222 V HN 1.025 nan 8.190 nan 0.000 0.448 223 A N 3.310 125.936 122.820 -0.323 0.000 2.280 223 A HA 0.811 5.134 4.320 0.004 0.000 0.320 223 A C -0.073 177.387 177.584 -0.207 0.000 1.366 223 A CA 0.211 52.107 52.037 -0.236 0.000 0.938 223 A CB 0.893 19.822 19.000 -0.119 0.000 1.157 223 A HN 1.236 nan 8.150 nan 0.000 0.536 224 S N 2.186 117.754 115.700 -0.221 0.000 2.509 224 S HA 0.807 5.280 4.470 0.004 0.000 0.297 224 S C -0.777 173.732 174.600 -0.152 0.000 1.118 224 S CA -0.444 57.604 58.200 -0.254 0.000 1.074 224 S CB 0.442 63.491 63.200 -0.251 0.000 1.038 224 S HN 0.886 nan 8.310 nan 0.000 0.498 225 Y N 1.317 121.459 120.300 -0.264 0.000 2.581 225 Y HA 0.767 5.320 4.550 0.004 0.000 0.345 225 Y C -3.143 172.425 175.900 -0.553 0.000 1.036 225 Y CA -3.167 54.694 58.100 -0.398 0.000 1.042 225 Y CB -0.128 38.141 38.460 -0.318 0.000 1.289 225 Y HN 0.364 nan 8.280 nan 0.000 0.471 226 P HA 0.018 nan 4.420 nan 0.000 0.267 226 P C -1.154 175.751 177.300 -0.659 0.000 1.201 226 P CA 0.500 63.140 63.100 -0.766 0.000 0.775 226 P CB 0.299 31.267 31.700 -1.220 0.000 0.854 227 Y N 0.210 120.318 120.300 -0.319 0.000 2.374 227 Y HA 0.163 4.716 4.550 0.004 0.000 0.322 227 Y C 1.654 177.412 175.900 -0.236 0.000 1.275 227 Y CA 0.160 58.108 58.100 -0.254 0.000 1.307 227 Y CB 0.410 38.779 38.460 -0.152 0.000 1.282 227 Y HN 0.338 nan 8.280 nan 0.000 0.509 228 D N -0.284 120.121 120.400 0.008 0.000 2.354 228 D HA 0.023 4.666 4.640 0.004 0.000 0.209 228 D C -0.229 176.040 176.300 -0.051 0.000 1.015 228 D CA 0.666 54.615 54.000 -0.085 0.000 0.867 228 D CB 0.042 40.777 40.800 -0.109 0.000 0.933 228 D HN 0.605 nan 8.370 nan 0.000 0.520 229 N N -0.796 117.891 118.700 -0.022 0.000 3.316 229 N HA 0.435 5.177 4.740 0.004 0.000 0.300 229 N C -0.952 174.473 175.510 -0.142 0.000 1.567 229 N CA -0.624 52.386 53.050 -0.065 0.000 0.821 229 N CB 1.318 39.782 38.487 -0.040 0.000 1.748 229 N HN -0.147 nan 8.380 nan 0.000 0.603 230 S N -2.134 113.417 115.700 -0.249 0.000 2.636 230 S HA 0.406 4.879 4.470 0.004 0.000 0.268 230 S C 0.116 174.411 174.600 -0.509 0.000 1.159 230 S CA -0.916 57.105 58.200 -0.299 0.000 0.815 230 S CB 0.510 63.611 63.200 -0.165 0.000 1.130 230 S HN 0.430 nan 8.310 nan 0.000 0.471 231 L N 0.818 121.830 121.223 -0.351 0.000 2.201 231 L HA 0.069 4.412 4.340 0.004 0.000 0.212 231 L C 2.854 179.585 176.870 -0.232 0.000 1.105 231 L CA 1.517 56.167 54.840 -0.317 0.000 0.775 231 L CB -0.712 41.264 42.059 -0.137 0.000 0.913 231 L HN 0.959 nan 8.230 nan 0.000 0.440 232 A N -1.508 121.217 122.820 -0.158 0.000 2.067 232 A HA -0.193 4.130 4.320 0.004 0.000 0.219 232 A C 0.627 178.226 177.584 0.025 0.000 1.158 232 A CA 0.602 52.614 52.037 -0.041 0.000 0.661 232 A CB -0.719 18.266 19.000 -0.025 0.000 0.801 232 A HN 0.655 nan 8.150 nan 0.000 0.452 233 H N -0.091 118.971 119.070 -0.013 0.000 2.604 233 H HA -0.123 4.436 4.556 0.004 0.000 0.321 233 H C -0.556 174.767 175.328 -0.007 0.000 1.132 233 H CA 0.358 56.398 56.048 -0.012 0.000 1.129 233 H CB -1.697 28.057 29.762 -0.013 0.000 1.526 233 H HN 0.553 nan 8.280 nan 0.000 0.415 234 N N 0.923 119.658 118.700 0.059 0.000 2.529 234 N HA 0.009 4.752 4.740 0.004 0.000 0.278 234 N C 1.497 177.032 175.510 0.042 0.000 1.146 234 N CA -0.026 53.049 53.050 0.042 0.000 0.980 234 N CB 1.029 39.529 38.487 0.022 0.000 1.124 234 N HN 0.621 nan 8.380 nan 0.000 0.458 235 E N 0.485 120.704 120.200 0.032 0.000 2.058 235 E HA -0.168 4.184 4.350 0.004 0.000 0.194 235 E C 0.321 176.947 176.600 0.044 0.000 0.997 235 E CA 1.129 57.546 56.400 0.028 0.000 0.801 235 E CB 0.252 29.956 29.700 0.007 0.000 0.746 235 E HN 0.763 nan 8.360 nan 0.000 0.450 236 C N -4.787 114.527 119.300 0.023 0.000 3.253 236 C HA 0.382 4.845 4.460 0.004 0.000 0.362 236 C C 0.445 175.389 174.990 -0.076 0.000 1.487 236 C CA -0.437 58.589 59.018 0.013 0.000 1.179 236 C CB 0.719 28.489 27.740 0.050 0.000 1.660 236 C HN 0.553 nan 8.230 nan 0.000 0.438 237 C N 0.148 119.302 119.300 -0.242 0.000 4.297 237 C HA -0.063 4.400 4.460 0.004 0.000 0.290 237 C C -0.104 174.709 174.990 -0.294 0.000 1.444 237 C CA 1.523 60.211 59.018 -0.551 0.000 1.982 237 C CB -3.341 24.253 27.740 -0.244 0.000 1.276 237 C HN 0.983 nan 8.230 nan 0.000 0.797 238 E N -0.194 119.980 120.200 -0.043 0.000 2.283 238 E HA 0.313 4.666 4.350 0.004 0.000 0.258 238 E C -0.300 176.425 176.600 0.208 0.000 0.893 238 E CA -0.290 56.208 56.400 0.164 0.000 0.798 238 E CB 0.974 30.715 29.700 0.067 0.000 1.242 238 E HN 0.464 nan 8.360 nan 0.000 0.414 239 E N 1.459 121.814 120.200 0.259 0.000 2.493 239 E HA -0.018 4.335 4.350 0.004 0.000 0.255 239 E C -0.470 176.174 176.600 0.073 0.000 0.999 239 E CA 0.341 56.812 56.400 0.118 0.000 0.934 239 E CB 0.802 30.525 29.700 0.037 0.000 0.940 239 E HN 0.103 nan 8.360 nan 0.000 0.473 240 S N 5.350 121.084 115.700 0.056 0.000 2.790 240 S HA 0.240 4.712 4.470 0.004 0.000 0.202 240 S C -0.074 174.610 174.600 0.140 0.000 1.383 240 S CA -0.637 57.614 58.200 0.086 0.000 1.026 240 S CB -0.241 63.000 63.200 0.068 0.000 1.253 240 S HN 0.351 nan 8.310 nan 0.000 0.489 241 L N 2.259 123.542 121.223 0.100 0.000 2.453 241 L HA 0.406 4.749 4.340 0.004 0.000 0.261 241 L C 1.027 177.891 176.870 -0.011 0.000 1.179 241 L CA -0.440 54.418 54.840 0.031 0.000 0.813 241 L CB 0.836 42.922 42.059 0.046 0.000 1.110 241 L HN 0.321 nan 8.230 nan 0.000 0.466 242 T N 0.881 115.291 114.554 -0.240 0.000 2.929 242 T HA 0.256 4.609 4.350 0.004 0.000 0.284 242 T C -1.710 172.942 174.700 -0.079 0.000 1.014 242 T CA -1.217 60.638 62.100 -0.410 0.000 1.051 242 T CB 1.907 70.230 68.868 -0.908 0.000 1.028 242 T HN 0.386 nan 8.240 nan 0.000 0.485 243 P HA -0.031 nan 4.420 nan 0.000 0.219 243 P C 0.469 177.836 177.300 0.111 0.000 1.146 243 P CA 1.009 64.183 63.100 0.125 0.000 0.808 243 P CB 0.225 32.044 31.700 0.198 0.000 0.779 244 D N -0.926 119.527 120.400 0.087 0.000 2.706 244 D HA -0.008 4.634 4.640 0.004 0.000 0.236 244 D C 0.747 177.107 176.300 0.099 0.000 1.231 244 D CA 0.125 54.184 54.000 0.100 0.000 0.828 244 D CB -0.083 40.766 40.800 0.082 0.000 1.015 244 D HN 0.096 nan 8.370 nan 0.000 0.484 245 D N 1.167 121.599 120.400 0.054 0.000 2.149 245 D HA -0.140 4.503 4.640 0.004 0.000 0.198 245 D C 2.015 178.312 176.300 -0.005 0.000 0.990 245 D CA 1.119 55.135 54.000 0.027 0.000 0.839 245 D CB 0.422 41.232 40.800 0.017 0.000 0.948 245 D HN 0.133 nan 8.370 nan 0.000 0.460 246 R N -0.255 120.260 120.500 0.024 0.000 2.103 246 R HA -0.138 4.205 4.340 0.004 0.000 0.234 246 R C 2.444 178.742 176.300 -0.005 0.000 1.132 246 R CA 1.526 57.637 56.100 0.019 0.000 0.925 246 R CB -0.858 29.477 30.300 0.058 0.000 0.842 246 R HN 0.122 nan 8.270 nan 0.000 0.430 247 V N 0.580 120.497 119.914 0.005 0.000 2.343 247 V HA -0.232 3.891 4.120 0.004 0.000 0.247 247 V C 2.050 178.076 176.094 -0.114 0.000 1.051 247 V CA 1.703 63.978 62.300 -0.041 0.000 1.036 247 V CB -0.537 31.275 31.823 -0.018 0.000 0.654 247 V HN 0.173 nan 8.190 nan 0.000 0.451 248 F N 0.552 120.422 119.950 -0.133 0.000 2.134 248 F HA -0.162 4.368 4.527 0.004 0.000 0.299 248 F C 2.366 177.882 175.800 -0.474 0.000 1.097 248 F CA 1.719 59.550 58.000 -0.281 0.000 1.264 248 F CB -0.423 38.339 39.000 -0.397 0.000 1.001 248 F HN 0.055 nan 8.300 nan 0.000 0.479 249 K N -0.288 119.908 120.400 -0.341 0.000 2.057 249 K HA -0.256 4.067 4.320 0.004 0.000 0.207 249 K C 2.136 178.717 176.600 -0.032 0.000 1.049 249 K CA 1.582 57.662 56.287 -0.344 0.000 0.931 249 K CB -0.320 32.063 32.500 -0.195 0.000 0.714 249 K HN 0.293 nan 8.250 nan 0.000 0.440 250 Q N 1.028 120.831 119.800 0.004 0.000 2.061 250 Q HA -0.173 4.170 4.340 0.004 0.000 0.204 250 Q C 2.030 178.068 176.000 0.063 0.000 0.984 250 Q CA 1.365 57.202 55.803 0.057 0.000 0.846 250 Q CB -0.044 28.705 28.738 0.019 0.000 0.902 250 Q HN 0.260 nan 8.270 nan 0.000 0.421 251 L N 0.097 121.329 121.223 0.014 0.000 1.970 251 L HA -0.212 4.130 4.340 0.004 0.000 0.212 251 L C 2.648 179.571 176.870 0.087 0.000 1.071 251 L CA 1.213 56.082 54.840 0.047 0.000 0.751 251 L CB -0.841 41.232 42.059 0.024 0.000 0.889 251 L HN 0.331 nan 8.230 nan 0.000 0.432 252 A N -0.663 122.175 122.820 0.031 0.000 1.917 252 A HA -0.289 4.034 4.320 0.004 0.000 0.219 252 A C 2.008 179.603 177.584 0.017 0.000 1.182 252 A CA 2.053 54.096 52.037 0.010 0.000 0.633 252 A CB -1.021 17.953 19.000 -0.045 0.000 0.819 252 A HN 0.497 nan 8.150 nan 0.000 0.448 253 H N -1.055 118.037 119.070 0.036 0.000 2.389 253 H HA -0.063 4.496 4.556 0.005 0.000 0.299 253 H C 2.334 177.705 175.328 0.071 0.000 1.081 253 H CA 1.829 57.905 56.048 0.046 0.000 1.345 253 H CB -0.009 29.762 29.762 0.014 0.000 1.393 253 H HN 0.481 nan 8.280 nan 0.000 0.520 254 T N -0.257 114.417 114.554 0.199 0.000 2.759 254 T HA -0.234 4.119 4.350 0.004 0.000 0.269 254 T C 1.547 176.335 174.700 0.147 0.000 1.042 254 T CA 1.532 63.719 62.100 0.144 0.000 1.140 254 T CB -0.428 68.513 68.868 0.121 0.000 0.864 254 T HN 0.378 nan 8.240 nan 0.000 0.455 255 Y N 1.030 121.378 120.300 0.081 0.000 2.176 255 Y HA -0.007 4.545 4.550 0.004 0.000 0.291 255 Y C 2.943 178.898 175.900 0.091 0.000 1.122 255 Y CA 1.374 59.526 58.100 0.085 0.000 1.128 255 Y CB -0.555 37.947 38.460 0.071 0.000 1.005 255 Y HN 0.127 nan 8.280 nan 0.000 0.509 256 S N -0.142 115.736 115.700 0.297 0.000 2.356 256 S HA -0.192 4.281 4.470 0.004 0.000 0.223 256 S C 1.689 176.389 174.600 0.166 0.000 1.032 256 S CA 1.814 60.135 58.200 0.203 0.000 1.005 256 S CB -0.577 62.677 63.200 0.089 0.000 0.867 256 S HN 0.551 nan 8.310 nan 0.000 0.449 257 D N 1.568 122.065 120.400 0.160 0.000 2.190 257 D HA -0.061 4.582 4.640 0.004 0.000 0.200 257 D C 1.450 177.789 176.300 0.064 0.000 0.992 257 D CA 0.868 54.939 54.000 0.119 0.000 0.854 257 D CB -0.485 40.381 40.800 0.110 0.000 0.936 257 D HN 0.447 nan 8.370 nan 0.000 0.462 258 N N -0.098 118.621 118.700 0.031 0.000 2.383 258 N HA -0.086 4.656 4.740 0.004 0.000 0.192 258 N C -0.037 175.438 175.510 -0.059 0.000 1.141 258 N CA 0.196 53.219 53.050 -0.045 0.000 0.851 258 N CB 0.397 38.816 38.487 -0.114 0.000 0.976 258 N HN 0.255 nan 8.380 nan 0.000 0.465 259 H N 0.969 119.995 119.070 -0.075 0.000 2.685 259 H HA 0.240 4.799 4.556 0.004 0.000 0.307 259 H C -1.926 173.402 175.328 -0.000 0.000 1.017 259 H CA -1.851 54.167 56.048 -0.050 0.000 1.237 259 H CB 1.970 31.744 29.762 0.020 0.000 1.409 259 H HN -0.125 nan 8.280 nan 0.000 0.488 260 P HA -0.126 nan 4.420 nan 0.000 0.218 260 P C 1.146 178.523 177.300 0.129 0.000 1.146 260 P CA 1.290 64.408 63.100 0.031 0.000 0.820 260 P CB 0.487 32.153 31.700 -0.056 0.000 0.778 261 I N -2.983 117.765 120.570 0.297 0.000 3.300 261 I HA 0.041 4.214 4.170 0.004 0.000 0.279 261 I C 2.331 178.574 176.117 0.209 0.000 1.172 261 I CA 0.326 61.779 61.300 0.253 0.000 1.431 261 I CB -0.245 37.921 38.000 0.276 0.000 1.240 261 I HN -0.148 nan 8.210 nan 0.000 0.453 262 M N 1.058 120.792 119.600 0.223 0.000 2.108 262 M HA -0.261 4.221 4.480 0.004 0.000 0.261 262 M C 2.389 178.727 176.300 0.062 0.000 1.066 262 M CA 1.798 57.081 55.300 -0.028 0.000 1.107 262 M CB -0.232 32.194 32.600 -0.290 0.000 1.356 262 M HN 0.036 nan 8.290 nan 0.000 0.406 263 R N 0.373 120.948 120.500 0.124 0.000 2.276 263 R HA -0.200 4.143 4.340 0.004 0.000 0.243 263 R C 1.630 177.985 176.300 0.091 0.000 1.161 263 R CA 1.694 57.861 56.100 0.111 0.000 1.007 263 R CB -0.076 30.292 30.300 0.113 0.000 0.867 263 R HN 0.484 nan 8.270 nan 0.000 0.472 264 K N -1.692 118.758 120.400 0.085 0.000 2.067 264 K HA 0.067 4.389 4.320 0.004 0.000 0.203 264 K C 1.284 177.922 176.600 0.063 0.000 1.048 264 K CA 0.974 57.302 56.287 0.069 0.000 0.954 264 K CB 0.182 32.721 32.500 0.065 0.000 0.737 264 K HN 0.388 nan 8.250 nan 0.000 0.444 265 G N 2.146 110.988 108.800 0.070 0.000 2.176 265 G HA2 -0.201 3.762 3.960 0.004 0.000 0.232 265 G HA3 -0.201 3.762 3.960 0.004 0.000 0.232 265 G C -0.096 174.830 174.900 0.043 0.000 0.986 265 G CA 0.359 45.508 45.100 0.082 0.000 0.643 265 G HN 0.420 nan 8.290 nan 0.000 0.522 266 N N 0.586 119.304 118.700 0.030 0.000 2.541 266 N HA 0.205 4.948 4.740 0.004 0.000 0.297 266 N C -0.293 175.224 175.510 0.011 0.000 1.503 266 N CA -0.681 52.368 53.050 -0.002 0.000 0.919 266 N CB -0.197 38.290 38.487 -0.001 0.000 1.305 266 N HN 0.332 nan 8.380 nan 0.000 0.501 267 N N 0.237 118.957 118.700 0.034 0.000 2.489 267 N HA 0.195 4.938 4.740 0.004 0.000 0.284 267 N C 0.316 175.853 175.510 0.045 0.000 1.158 267 N CA -0.241 52.838 53.050 0.049 0.000 0.965 267 N CB 1.228 39.756 38.487 0.068 0.000 1.195 267 N HN 0.331 nan 8.380 nan 0.000 0.506 268 c N -0.098 118.536 118.600 0.056 0.000 4.056 268 c HA -0.188 4.385 4.570 0.004 0.000 0.298 268 c C 0.762 174.878 174.090 0.042 0.000 1.456 268 c CA -0.034 56.333 56.329 0.064 0.000 2.037 268 c CB -3.012 39.556 42.510 0.097 0.000 1.295 268 c HN 1.089 nan 8.230 nan 0.000 0.733 269 N N -1.563 117.145 118.700 0.014 0.000 2.909 269 N HA -0.163 4.579 4.740 0.004 0.000 0.242 269 N C -0.577 174.895 175.510 -0.062 0.000 0.975 269 N CA 1.361 54.405 53.050 -0.010 0.000 0.921 269 N CB -0.531 37.961 38.487 0.009 0.000 1.112 269 N HN 0.785 nan 8.380 nan 0.000 0.581 270 D N 0.211 120.553 120.400 -0.097 0.000 2.253 270 D HA 0.298 4.940 4.640 0.004 0.000 0.249 270 D C -0.060 176.024 176.300 -0.360 0.000 1.049 270 D CA 0.158 53.980 54.000 -0.297 0.000 0.929 270 D CB 1.634 42.237 40.800 -0.329 0.000 1.176 270 D HN -0.031 nan 8.370 nan 0.000 0.437 271 S N 1.411 116.767 115.700 -0.573 0.000 2.622 271 S HA 0.457 4.930 4.470 0.004 0.000 0.283 271 S C -1.418 172.853 174.600 -0.548 0.000 1.197 271 S CA -0.681 57.279 58.200 -0.401 0.000 1.146 271 S CB -0.541 62.523 63.200 -0.227 0.000 1.007 271 S HN 0.262 nan 8.310 nan 0.000 0.478 272 F N 3.187 123.077 119.950 -0.100 0.000 2.430 272 F HA 0.344 4.873 4.527 0.004 0.000 0.362 272 F C 0.824 176.585 175.800 -0.065 0.000 1.103 272 F CA -0.789 57.141 58.000 -0.115 0.000 1.045 272 F CB 1.622 40.505 39.000 -0.196 0.000 1.276 272 F HN 0.480 nan 8.300 nan 0.000 0.444 273 S N 2.720 118.494 115.700 0.124 0.000 2.673 273 S HA 0.274 4.747 4.470 0.004 0.000 0.308 273 S C 1.296 175.956 174.600 0.101 0.000 1.246 273 S CA 1.117 59.371 58.200 0.091 0.000 1.077 273 S CB 0.039 63.282 63.200 0.072 0.000 0.814 273 S HN 1.206 nan 8.310 nan 0.000 0.503 274 G N 3.541 112.407 108.800 0.109 0.000 2.196 274 G HA2 -0.173 3.790 3.960 0.004 0.000 0.268 274 G HA3 -0.173 3.790 3.960 0.004 0.000 0.268 274 G C 1.250 176.192 174.900 0.069 0.000 0.975 274 G CA 0.669 45.853 45.100 0.140 0.000 0.648 274 G HN 2.293 nan 8.290 nan 0.000 0.538 275 G N -0.901 107.934 108.800 0.058 0.000 2.143 275 G HA2 -0.068 3.895 3.960 0.004 0.000 0.248 275 G HA3 -0.068 3.895 3.960 0.004 0.000 0.248 275 G C 0.472 175.307 174.900 -0.109 0.000 0.991 275 G CA 1.136 46.245 45.100 0.014 0.000 0.689 275 G HN 2.248 nan 8.290 nan 0.000 0.522 276 I N -3.655 116.840 120.570 -0.125 0.000 3.206 276 I HA 1.000 5.173 4.170 0.004 0.000 0.313 276 I C -0.349 175.669 176.117 -0.164 0.000 1.103 276 I CA -0.622 60.560 61.300 -0.196 0.000 0.985 276 I CB 2.562 40.443 38.000 -0.197 0.000 1.240 276 I HN 0.256 nan 8.210 nan 0.000 0.464 277 T N 1.099 115.533 114.554 -0.200 0.000 2.827 277 T HA 0.190 4.542 4.350 0.004 0.000 0.328 277 T C -1.775 172.537 174.700 -0.648 0.000 1.598 277 T CA -0.747 61.200 62.100 -0.254 0.000 1.043 277 T CB 1.515 70.187 68.868 -0.327 0.000 1.447 277 T HN 0.940 nan 8.240 nan 0.000 0.491 278 N N 1.309 119.625 118.700 -0.641 0.000 2.488 278 N HA 0.269 5.012 4.740 0.004 0.000 0.274 278 N C 1.535 176.807 175.510 -0.397 0.000 1.111 278 N CA 0.435 52.963 53.050 -0.871 0.000 0.974 278 N CB 1.324 39.531 38.487 -0.467 0.000 1.089 278 N HN 0.810 nan 8.380 nan 0.000 0.465 279 G N 3.304 111.844 108.800 -0.433 0.000 2.631 279 G HA2 -0.370 3.593 3.960 0.004 0.000 0.219 279 G HA3 -0.370 3.593 3.960 0.004 0.000 0.219 279 G C 1.338 176.133 174.900 -0.175 0.000 1.214 279 G CA 1.375 46.314 45.100 -0.268 0.000 0.785 279 G HN 0.757 nan 8.290 nan 0.000 0.596 280 A N -0.367 122.379 122.820 -0.123 0.000 1.883 280 A HA -0.158 4.165 4.320 0.004 0.000 0.217 280 A C 2.158 179.761 177.584 0.032 0.000 1.186 280 A CA 2.004 54.011 52.037 -0.048 0.000 0.624 280 A CB -0.984 18.007 19.000 -0.015 0.000 0.822 280 A HN 0.589 nan 8.150 nan 0.000 0.444 281 H N -2.118 116.940 119.070 -0.021 0.000 2.353 281 H HA -0.231 4.327 4.556 0.004 0.000 0.298 281 H C 2.001 177.433 175.328 0.172 0.000 1.103 281 H CA 2.391 58.468 56.048 0.050 0.000 1.293 281 H CB -0.314 29.461 29.762 0.021 0.000 1.372 281 H HN 0.690 nan 8.280 nan 0.000 0.501 282 W N 1.942 123.248 121.300 0.011 0.000 2.260 282 W HA -0.195 4.468 4.660 0.004 0.000 0.326 282 W C 0.091 176.635 176.519 0.042 0.000 1.229 282 W CA 2.267 59.633 57.345 0.036 0.000 1.190 282 W CB -0.804 28.601 29.460 -0.090 0.000 1.177 282 W HN 0.241 nan 8.180 nan 0.000 0.457 283 Y N -2.438 117.866 120.300 0.007 0.000 2.558 283 Y HA 0.488 5.040 4.550 0.004 0.000 0.333 283 Y C -0.710 175.100 175.900 -0.151 0.000 1.125 283 Y CA -1.852 56.163 58.100 -0.142 0.000 1.039 283 Y CB -0.001 38.293 38.460 -0.276 0.000 1.331 283 Y HN -0.043 nan 8.280 nan 0.000 0.456 284 E N 2.883 123.121 120.200 0.062 0.000 2.331 284 E HA 0.536 4.889 4.350 0.004 0.000 0.272 284 E C -1.157 175.473 176.600 0.050 0.000 1.036 284 E CA -0.698 55.708 56.400 0.010 0.000 0.864 284 E CB 1.570 31.289 29.700 0.032 0.000 1.035 284 E HN 0.620 nan 8.360 nan 0.000 0.408 285 L N -1.226 119.996 121.223 -0.002 0.000 2.465 285 L HA 0.661 5.003 4.340 0.004 0.000 0.257 285 L C -0.788 176.098 176.870 0.027 0.000 0.988 285 L CA -0.694 54.159 54.840 0.021 0.000 0.827 285 L CB 2.198 44.258 42.059 0.001 0.000 1.397 285 L HN 0.211 nan 8.230 nan 0.000 0.410 286 S N -0.183 115.545 115.700 0.047 0.000 2.566 286 S HA 0.809 5.282 4.470 0.004 0.000 0.298 286 S C 0.584 175.227 174.600 0.072 0.000 1.083 286 S CA -0.084 58.157 58.200 0.068 0.000 0.978 286 S CB 1.506 64.760 63.200 0.091 0.000 1.073 286 S HN 1.752 nan 8.310 nan 0.000 0.491 287 G N 1.009 109.869 108.800 0.101 0.000 2.141 287 G HA2 -0.147 3.815 3.960 0.004 0.000 0.242 287 G HA3 -0.147 3.815 3.960 0.004 0.000 0.242 287 G C 0.391 175.391 174.900 0.168 0.000 0.982 287 G CA -0.252 44.924 45.100 0.126 0.000 0.662 287 G HN 1.104 nan 8.290 nan 0.000 0.527 288 G N -0.969 107.891 108.800 0.100 0.000 2.569 288 G HA2 0.484 4.447 3.960 0.004 0.000 0.249 288 G HA3 0.484 4.447 3.960 0.004 0.000 0.249 288 G C 1.018 175.844 174.900 -0.123 0.000 1.216 288 G CA 0.355 45.467 45.100 0.019 0.000 0.845 288 G HN 0.511 nan 8.290 nan 0.000 0.568 289 M N 0.258 119.598 119.600 -0.434 0.000 2.200 289 M HA -0.065 4.418 4.480 0.004 0.000 0.265 289 M C 2.493 178.630 176.300 -0.272 0.000 1.066 289 M CA 1.242 56.008 55.300 -0.890 0.000 1.127 289 M CB -0.166 31.800 32.600 -1.056 0.000 1.379 289 M HN 0.817 nan 8.290 nan 0.000 0.420 290 Q N 0.537 120.245 119.800 -0.153 0.000 1.985 290 Q HA -0.261 4.082 4.340 0.004 0.000 0.207 290 Q C 1.136 177.153 176.000 0.027 0.000 0.996 290 Q CA 2.433 58.196 55.803 -0.067 0.000 0.851 290 Q CB -0.190 28.482 28.738 -0.111 0.000 0.921 290 Q HN 0.493 nan 8.270 nan 0.000 0.418 291 D N -0.326 120.111 120.400 0.062 0.000 2.310 291 D HA -0.112 4.531 4.640 0.004 0.000 0.212 291 D C 1.427 177.909 176.300 0.304 0.000 0.965 291 D CA 0.472 54.585 54.000 0.188 0.000 0.879 291 D CB -0.272 40.667 40.800 0.232 0.000 0.921 291 D HN 0.281 nan 8.370 nan 0.000 0.510 292 F N 1.589 121.610 119.950 0.118 0.000 2.113 292 F HA -0.112 4.419 4.527 0.006 0.000 0.297 292 F C 1.891 177.846 175.800 0.258 0.000 1.103 292 F CA 1.129 59.245 58.000 0.194 0.000 1.248 292 F CB -0.182 38.805 39.000 -0.022 0.000 0.999 292 F HN -0.132 nan 8.300 nan 0.000 0.475 293 N N -0.440 118.334 118.700 0.123 0.000 2.061 293 N HA -0.297 4.446 4.740 0.004 0.000 0.193 293 N C 1.889 177.449 175.510 0.082 0.000 1.030 293 N CA 2.018 55.101 53.050 0.055 0.000 0.856 293 N CB -0.801 37.756 38.487 0.117 0.000 1.023 293 N HN 0.413 nan 8.380 nan 0.000 0.424 294 Y N 1.280 121.594 120.300 0.022 0.000 2.263 294 Y HA 0.003 4.555 4.550 0.004 0.000 0.292 294 Y C 2.248 178.130 175.900 -0.031 0.000 1.130 294 Y CA 1.301 59.394 58.100 -0.011 0.000 1.179 294 Y CB -0.315 38.103 38.460 -0.069 0.000 0.998 294 Y HN 0.036 nan 8.280 nan 0.000 0.532 295 A N -1.812 121.004 122.820 -0.006 0.000 2.123 295 A HA 0.078 4.400 4.320 0.004 0.000 0.214 295 A C 1.036 178.270 177.584 -0.584 0.000 1.152 295 A CA 0.825 52.709 52.037 -0.255 0.000 0.728 295 A CB -0.692 18.244 19.000 -0.107 0.000 0.814 295 A HN 0.443 nan 8.150 nan 0.000 0.464 296 F N -0.692 119.048 119.950 -0.350 0.000 2.798 296 F HA 0.247 4.778 4.527 0.006 0.000 0.328 296 F C 0.972 176.592 175.800 -0.300 0.000 1.098 296 F CA 0.380 58.151 58.000 -0.381 0.000 1.172 296 F CB 0.474 39.069 39.000 -0.676 0.000 1.072 296 F HN 0.220 nan 8.300 nan 0.000 0.555 297 S N -1.444 114.189 115.700 -0.112 0.000 2.843 297 S HA 0.341 4.814 4.470 0.004 0.000 0.301 297 S C 0.119 174.704 174.600 -0.026 0.000 1.206 297 S CA -0.694 57.476 58.200 -0.050 0.000 0.875 297 S CB 0.982 64.176 63.200 -0.010 0.000 1.248 297 S HN -0.106 nan 8.310 nan 0.000 0.555 298 N N -0.137 118.590 118.700 0.046 0.000 2.422 298 N HA 0.141 4.884 4.740 0.004 0.000 0.181 298 N C 0.347 176.031 175.510 0.290 0.000 1.080 298 N CA 0.224 53.350 53.050 0.126 0.000 0.893 298 N CB -0.592 37.956 38.487 0.102 0.000 0.973 298 N HN 0.592 nan 8.380 nan 0.000 0.456 299 C N 1.175 120.616 119.300 0.234 0.000 2.653 299 C HA 0.210 4.673 4.460 0.004 0.000 0.421 299 C C 0.196 175.529 174.990 0.572 0.000 1.334 299 C CA -0.445 58.745 59.018 0.287 0.000 1.885 299 C CB -1.466 26.360 27.740 0.144 0.000 2.645 299 C HN 0.269 nan 8.230 nan 0.000 0.601 300 F N 4.533 124.523 119.950 0.067 0.000 2.293 300 F HA 0.286 4.815 4.527 0.004 0.000 0.370 300 F C 0.482 176.352 175.800 0.117 0.000 1.090 300 F CA -0.398 57.651 58.000 0.081 0.000 1.133 300 F CB 0.388 39.197 39.000 -0.319 0.000 1.360 300 F HN 0.651 nan 8.300 nan 0.000 0.489 301 E N 4.718 125.128 120.200 0.350 0.000 2.174 301 E HA 0.436 4.788 4.350 0.004 0.000 0.282 301 E C -0.961 175.768 176.600 0.215 0.000 0.992 301 E CA -0.519 55.998 56.400 0.195 0.000 0.803 301 E CB 1.111 30.860 29.700 0.081 0.000 1.090 301 E HN 0.595 nan 8.360 nan 0.000 0.396 302 L N 3.021 124.321 121.223 0.128 0.000 2.399 302 L HA 0.394 4.736 4.340 0.004 0.000 0.265 302 L C 0.062 176.860 176.870 -0.120 0.000 1.089 302 L CA -0.762 54.099 54.840 0.037 0.000 0.802 302 L CB 1.782 43.852 42.059 0.018 0.000 1.180 302 L HN 0.592 nan 8.230 nan 0.000 0.454 303 T N 2.713 117.170 114.554 -0.162 0.000 2.771 303 T HA 0.594 4.946 4.350 0.004 0.000 0.281 303 T C -0.199 174.348 174.700 -0.254 0.000 0.982 303 T CA -0.233 61.742 62.100 -0.208 0.000 0.978 303 T CB 1.040 69.767 68.868 -0.233 0.000 0.930 303 T HN 0.257 nan 8.240 nan 0.000 0.447 304 I N 3.018 123.407 120.570 -0.302 0.000 2.410 304 I HA 0.272 4.445 4.170 0.004 0.000 0.286 304 I C -0.027 176.046 176.117 -0.073 0.000 1.009 304 I CA -0.857 60.247 61.300 -0.328 0.000 1.111 304 I CB 1.618 39.227 38.000 -0.651 0.000 1.262 304 I HN 0.416 nan 8.210 nan 0.000 0.443 305 E N 6.859 127.020 120.200 -0.065 0.000 2.167 305 E HA 0.275 4.627 4.350 0.004 0.000 0.284 305 E C 0.403 177.028 176.600 0.040 0.000 1.016 305 E CA -0.215 56.216 56.400 0.052 0.000 0.817 305 E CB 2.292 32.011 29.700 0.031 0.000 1.080 305 E HN 0.612 nan 8.360 nan 0.000 0.397 306 L N 1.133 122.431 121.223 0.125 0.000 2.316 306 L HA 0.040 4.383 4.340 0.004 0.000 0.207 306 L C 0.969 177.925 176.870 0.144 0.000 1.070 306 L CA 0.408 55.334 54.840 0.143 0.000 0.820 306 L CB 0.155 42.325 42.059 0.185 0.000 0.992 306 L HN 0.372 nan 8.230 nan 0.000 0.466 307 S N -3.329 112.457 115.700 0.143 0.000 2.595 307 S HA 0.243 4.715 4.470 0.004 0.000 0.281 307 S C 0.308 174.992 174.600 0.139 0.000 1.117 307 S CA -0.862 57.425 58.200 0.146 0.000 0.873 307 S CB 1.544 64.841 63.200 0.161 0.000 1.108 307 S HN 0.012 nan 8.310 nan 0.000 0.477 308 c N 0.471 119.149 118.600 0.130 0.000 2.440 308 c HA 0.145 4.718 4.570 0.004 0.000 0.278 308 c C 1.707 175.875 174.090 0.131 0.000 1.295 308 c CA 0.161 56.566 56.329 0.126 0.000 1.738 308 c CB -0.858 41.717 42.510 0.108 0.000 1.987 308 c HN 0.884 nan 8.230 nan 0.000 0.492 309 c N 2.474 121.155 118.600 0.135 0.000 2.373 309 c HA 0.231 4.804 4.570 0.004 0.000 0.354 309 c C 1.715 175.903 174.090 0.164 0.000 1.249 309 c CA -0.523 55.892 56.329 0.142 0.000 1.784 309 c CB -0.850 41.746 42.510 0.144 0.000 2.408 309 c HN 0.583 nan 8.230 nan 0.000 0.542 310 K N 3.210 123.706 120.400 0.161 0.000 2.063 310 K HA -0.134 4.189 4.320 0.004 0.000 0.208 310 K C 0.213 176.916 176.600 0.172 0.000 1.048 310 K CA 1.624 58.005 56.287 0.158 0.000 0.928 310 K CB 0.043 32.633 32.500 0.150 0.000 0.713 310 K HN 0.817 nan 8.250 nan 0.000 0.442 311 Y N 1.281 121.624 120.300 0.071 0.000 2.787 311 Y HA 0.219 4.770 4.550 0.002 0.000 0.352 311 Y C -2.644 173.313 175.900 0.096 0.000 1.027 311 Y CA -3.091 55.033 58.100 0.041 0.000 1.219 311 Y CB 1.221 39.665 38.460 -0.027 0.000 1.110 311 Y HN -0.019 nan 8.280 nan 0.000 0.614 312 P HA 0.235 nan 4.420 nan 0.000 0.279 312 P C -0.831 176.744 177.300 0.457 0.000 1.282 312 P CA -0.321 62.989 63.100 0.350 0.000 0.788 312 P CB 0.881 32.754 31.700 0.288 0.000 1.139 313 A N 0.146 123.142 122.820 0.294 0.000 2.302 313 A HA 0.520 4.842 4.320 0.004 0.000 0.285 313 A C 1.591 179.294 177.584 0.199 0.000 1.105 313 A CA 0.209 52.408 52.037 0.269 0.000 0.816 313 A CB -0.299 18.789 19.000 0.148 0.000 1.067 313 A HN 0.534 nan 8.150 nan 0.000 0.489 314 A N 1.318 124.204 122.820 0.109 0.000 1.896 314 A HA -0.215 4.107 4.320 0.004 0.000 0.220 314 A C 2.416 180.005 177.584 0.008 0.000 1.206 314 A CA 3.079 55.068 52.037 -0.079 0.000 0.647 314 A CB -1.511 17.477 19.000 -0.020 0.000 0.828 314 A HN 1.881 nan 8.150 nan 0.000 0.455 315 S N -1.607 114.124 115.700 0.052 0.000 2.440 315 S HA -0.171 4.301 4.470 0.004 0.000 0.240 315 S C 1.670 176.309 174.600 0.065 0.000 1.014 315 S CA 1.988 60.221 58.200 0.054 0.000 0.980 315 S CB -1.119 62.113 63.200 0.053 0.000 0.775 315 S HN 0.528 nan 8.310 nan 0.000 0.499 316 T N 2.393 116.997 114.554 0.083 0.000 2.985 316 T HA 0.230 4.583 4.350 0.004 0.000 0.266 316 T C 1.582 176.353 174.700 0.118 0.000 1.076 316 T CA 0.967 63.129 62.100 0.103 0.000 1.135 316 T CB -0.442 68.505 68.868 0.132 0.000 0.890 316 T HN 0.393 nan 8.240 nan 0.000 0.480 317 L N 1.052 122.339 121.223 0.107 0.000 2.013 317 L HA -0.098 4.245 4.340 0.004 0.000 0.212 317 L C -0.526 176.499 176.870 0.257 0.000 1.073 317 L CA 1.535 56.482 54.840 0.178 0.000 0.753 317 L CB -1.894 40.245 42.059 0.133 0.000 0.890 317 L HN 0.186 nan 8.230 nan 0.000 0.432 318 P HA -0.189 nan 4.420 nan 0.000 0.215 318 P C 1.570 178.962 177.300 0.154 0.000 1.157 318 P CA 1.246 64.408 63.100 0.103 0.000 0.868 318 P CB 0.055 31.764 31.700 0.015 0.000 0.788 319 Q N -0.396 119.471 119.800 0.112 0.000 2.045 319 Q HA -0.217 4.126 4.340 0.004 0.000 0.206 319 Q C 2.242 178.301 176.000 0.099 0.000 0.991 319 Q CA 1.664 57.518 55.803 0.085 0.000 0.851 319 Q CB -0.671 28.109 28.738 0.069 0.000 0.911 319 Q HN 0.238 nan 8.270 nan 0.000 0.418 320 E N -0.215 120.073 120.200 0.147 0.000 2.114 320 E HA -0.247 4.106 4.350 0.004 0.000 0.199 320 E C 1.571 178.270 176.600 0.164 0.000 1.008 320 E CA 1.082 57.577 56.400 0.158 0.000 0.810 320 E CB -0.603 29.218 29.700 0.201 0.000 0.739 320 E HN 0.596 nan 8.360 nan 0.000 0.456 321 W N 1.592 122.941 121.300 0.083 0.000 2.338 321 W HA -0.259 4.404 4.660 0.005 0.000 0.304 321 W C 1.742 178.241 176.519 -0.034 0.000 1.212 321 W CA 1.591 58.975 57.345 0.066 0.000 1.264 321 W CB -0.077 29.416 29.460 0.056 0.000 1.142 321 W HN 0.116 nan 8.180 nan 0.000 0.512 322 Q N 0.395 120.099 119.800 -0.160 0.000 2.230 322 Q HA -0.109 4.234 4.340 0.004 0.000 0.202 322 Q C 2.352 178.146 176.000 -0.344 0.000 0.963 322 Q CA 1.711 57.335 55.803 -0.300 0.000 0.866 322 Q CB -0.216 28.470 28.738 -0.086 0.000 0.931 322 Q HN 0.298 nan 8.270 nan 0.000 0.452 323 R N -0.644 119.681 120.500 -0.292 0.000 2.062 323 R HA 0.086 4.429 4.340 0.004 0.000 0.226 323 R C 1.618 177.636 176.300 -0.470 0.000 1.125 323 R CA 1.276 57.133 56.100 -0.405 0.000 0.966 323 R CB -0.105 29.928 30.300 -0.445 0.000 0.861 323 R HN 0.279 nan 8.270 nan 0.000 0.433 324 N N 0.932 119.429 118.700 -0.338 0.000 2.446 324 N HA -0.077 4.665 4.740 0.004 0.000 0.179 324 N C 1.385 176.634 175.510 -0.435 0.000 1.054 324 N CA 0.295 53.199 53.050 -0.243 0.000 0.905 324 N CB 0.187 38.690 38.487 0.025 0.000 0.973 324 N HN 0.222 nan 8.380 nan 0.000 0.448 325 K N 1.863 121.848 120.400 -0.693 0.000 2.000 325 K HA -0.194 4.129 4.320 0.004 0.000 0.218 325 K C 2.045 178.350 176.600 -0.490 0.000 1.053 325 K CA 1.825 57.569 56.287 -0.906 0.000 0.946 325 K CB -0.105 31.714 32.500 -1.135 0.000 0.723 325 K HN 0.056 nan 8.250 nan 0.000 0.446 326 A N 0.371 122.960 122.820 -0.384 0.000 1.940 326 A HA -0.147 4.176 4.320 0.004 0.000 0.219 326 A C 2.179 179.621 177.584 -0.236 0.000 1.176 326 A CA 2.191 54.083 52.037 -0.241 0.000 0.631 326 A CB -0.584 18.298 19.000 -0.196 0.000 0.814 326 A HN 0.420 nan 8.150 nan 0.000 0.446 327 S N -0.228 115.238 115.700 -0.390 0.000 2.383 327 S HA -0.041 4.432 4.470 0.004 0.000 0.227 327 S C 1.779 176.162 174.600 -0.362 0.000 1.026 327 S CA 1.330 59.158 58.200 -0.620 0.000 0.981 327 S CB -0.395 61.906 63.200 -1.500 0.000 0.818 327 S HN 0.503 nan 8.310 nan 0.000 0.472 328 L N 0.685 121.803 121.223 -0.176 0.000 2.141 328 L HA -0.064 4.279 4.340 0.004 0.000 0.209 328 L C 1.988 179.006 176.870 0.247 0.000 1.094 328 L CA 0.560 55.514 54.840 0.191 0.000 0.763 328 L CB -0.378 41.750 42.059 0.114 0.000 0.908 328 L HN 0.264 nan 8.230 nan 0.000 0.437 329 L N -0.886 120.391 121.223 0.089 0.000 2.068 329 L HA -0.111 4.232 4.340 0.004 0.000 0.204 329 L C 2.635 179.569 176.870 0.106 0.000 1.076 329 L CA 1.543 56.452 54.840 0.114 0.000 0.753 329 L CB -1.263 40.838 42.059 0.071 0.000 0.910 329 L HN 0.259 nan 8.230 nan 0.000 0.439 330 Q N -0.606 119.228 119.800 0.057 0.000 2.119 330 Q HA -0.134 4.208 4.340 0.004 0.000 0.201 330 Q C 2.359 178.421 176.000 0.104 0.000 0.972 330 Q CA 0.994 56.832 55.803 0.058 0.000 0.847 330 Q CB -0.364 28.382 28.738 0.012 0.000 0.903 330 Q HN 0.445 nan 8.270 nan 0.000 0.433 331 L N 0.193 121.514 121.223 0.163 0.000 2.017 331 L HA -0.179 4.164 4.340 0.004 0.000 0.208 331 L C 2.216 179.191 176.870 0.176 0.000 1.073 331 L CA 0.960 55.935 54.840 0.225 0.000 0.745 331 L CB -0.285 42.022 42.059 0.413 0.000 0.894 331 L HN 0.197 nan 8.230 nan 0.000 0.432 332 L N -0.283 121.056 121.223 0.193 0.000 2.013 332 L HA -0.277 4.065 4.340 0.004 0.000 0.212 332 L C 2.760 179.680 176.870 0.083 0.000 1.073 332 L CA 1.533 56.423 54.840 0.083 0.000 0.753 332 L CB -0.601 41.511 42.059 0.088 0.000 0.890 332 L HN 0.303 nan 8.230 nan 0.000 0.432 333 R N -0.465 120.117 120.500 0.136 0.000 2.285 333 R HA -0.113 4.229 4.340 0.004 0.000 0.213 333 R C 1.995 178.396 176.300 0.168 0.000 1.068 333 R CA 0.452 56.675 56.100 0.205 0.000 1.004 333 R CB -0.172 30.202 30.300 0.123 0.000 0.873 333 R HN 0.468 nan 8.270 nan 0.000 0.467 334 Q N 0.194 120.041 119.800 0.077 0.000 2.436 334 Q HA 0.016 4.359 4.340 0.004 0.000 0.209 334 Q C 1.575 177.531 176.000 -0.072 0.000 0.965 334 Q CA 0.838 56.653 55.803 0.020 0.000 0.910 334 Q CB 0.148 28.897 28.738 0.018 0.000 0.980 334 Q HN 0.285 nan 8.270 nan 0.000 0.491 335 A N 0.134 122.859 122.820 -0.158 0.000 2.255 335 A HA -0.101 4.221 4.320 0.004 0.000 0.206 335 A C 0.909 178.175 177.584 -0.530 0.000 1.193 335 A CA 0.532 52.345 52.037 -0.374 0.000 0.794 335 A CB -0.304 18.418 19.000 -0.464 0.000 0.794 335 A HN 0.296 nan 8.150 nan 0.000 0.481 336 H N -0.725 118.306 119.070 -0.064 0.000 2.893 336 H HA 0.211 4.769 4.556 0.004 0.000 0.270 336 H C 0.773 176.087 175.328 -0.024 0.000 1.095 336 H CA -0.092 55.938 56.048 -0.030 0.000 1.186 336 H CB 0.115 29.866 29.762 -0.018 0.000 1.562 336 H HN 0.678 nan 8.280 nan 0.000 0.536 337 I N -1.087 119.499 120.570 0.027 0.000 3.138 337 I HA 0.464 4.637 4.170 0.004 0.000 0.288 337 I C 1.275 177.377 176.117 -0.024 0.000 1.148 337 I CA 0.362 61.665 61.300 0.004 0.000 1.315 337 I CB 0.620 38.609 38.000 -0.019 0.000 1.426 337 I HN 0.259 nan 8.210 nan 0.000 0.615 338 G N 3.791 112.575 108.800 -0.028 0.000 2.514 338 G HA2 -0.215 3.747 3.960 0.004 0.000 0.265 338 G HA3 -0.215 3.747 3.960 0.004 0.000 0.265 338 G C -0.405 174.483 174.900 -0.021 0.000 1.150 338 G CA 0.285 45.350 45.100 -0.059 0.000 0.959 338 G HN 1.300 nan 8.290 nan 0.000 0.556 339 I N -1.579 118.985 120.570 -0.010 0.000 3.264 339 I HA 0.961 5.134 4.170 0.004 0.000 0.315 339 I C -0.518 175.555 176.117 -0.073 0.000 1.154 339 I CA -0.898 60.403 61.300 0.000 0.000 0.962 339 I CB 2.457 40.497 38.000 0.067 0.000 1.265 339 I HN 1.132 nan 8.210 nan 0.000 0.463 340 K N 0.839 121.089 120.400 -0.250 0.000 2.579 340 K HA 0.930 5.252 4.320 0.004 0.000 0.284 340 K C -0.823 175.279 176.600 -0.830 0.000 0.990 340 K CA -0.765 55.078 56.287 -0.740 0.000 0.880 340 K CB 2.150 34.308 32.500 -0.570 0.000 1.488 340 K HN 1.177 nan 8.250 nan 0.000 0.425 341 G N 0.329 108.357 108.800 -1.286 0.000 2.335 341 G HA2 0.377 4.339 3.960 0.004 0.000 0.291 341 G HA3 0.377 4.339 3.960 0.004 0.000 0.291 341 G C -2.023 172.620 174.900 -0.429 0.000 1.261 341 G CA -1.118 43.605 45.100 -0.629 0.000 0.871 341 G HN 0.432 nan 8.290 nan 0.000 0.491 342 L N -0.006 121.180 121.223 -0.062 0.000 2.362 342 L HA 0.714 5.057 4.340 0.004 0.000 0.271 342 L C -0.488 176.487 176.870 0.175 0.000 1.002 342 L CA -1.210 53.630 54.840 -0.001 0.000 0.818 342 L CB 2.315 44.321 42.059 -0.088 0.000 1.298 342 L HN 0.315 nan 8.230 nan 0.000 0.420 343 V N 1.265 121.246 119.914 0.110 0.000 2.347 343 V HA 0.523 4.646 4.120 0.004 0.000 0.280 343 V C 0.056 176.132 176.094 -0.030 0.000 1.021 343 V CA -0.170 62.170 62.300 0.067 0.000 0.847 343 V CB 1.509 33.304 31.823 -0.046 0.000 0.990 343 V HN 0.840 nan 8.190 nan 0.000 0.444 344 T N 2.554 117.099 114.554 -0.015 0.000 2.901 344 T HA 0.366 4.718 4.350 0.004 0.000 0.293 344 T C -0.616 174.084 174.700 0.000 0.000 1.084 344 T CA -0.518 61.566 62.100 -0.026 0.000 1.008 344 T CB 1.824 70.682 68.868 -0.016 0.000 1.170 344 T HN 0.692 nan 8.240 nan 0.000 0.509 345 D N 0.593 121.036 120.400 0.072 0.000 2.354 345 D HA 0.337 4.980 4.640 0.004 0.000 0.238 345 D C 1.244 177.614 176.300 0.115 0.000 1.250 345 D CA 0.482 54.568 54.000 0.144 0.000 0.911 345 D CB 0.945 41.881 40.800 0.226 0.000 1.163 345 D HN 0.614 nan 8.370 nan 0.000 0.456 346 A N 0.779 123.677 122.820 0.130 0.000 1.933 346 A HA -0.148 4.174 4.320 0.004 0.000 0.218 346 A C 2.202 179.836 177.584 0.084 0.000 1.175 346 A CA 1.644 53.736 52.037 0.091 0.000 0.628 346 A CB -0.508 18.541 19.000 0.081 0.000 0.814 346 A HN 0.497 nan 8.150 nan 0.000 0.444 347 S N -1.427 114.336 115.700 0.105 0.000 2.462 347 S HA 0.081 4.554 4.470 0.004 0.000 0.243 347 S C 1.565 176.235 174.600 0.117 0.000 1.003 347 S CA 1.378 59.643 58.200 0.108 0.000 0.970 347 S CB -0.501 62.777 63.200 0.131 0.000 0.762 347 S HN 1.782 nan 8.310 nan 0.000 0.510 348 G N 0.291 109.156 108.800 0.108 0.000 2.136 348 G HA2 -0.284 3.679 3.960 0.004 0.000 0.242 348 G HA3 -0.284 3.679 3.960 0.004 0.000 0.242 348 G C -0.085 174.869 174.900 0.090 0.000 0.989 348 G CA 0.013 45.157 45.100 0.073 0.000 0.682 348 G HN 0.507 nan 8.290 nan 0.000 0.522 349 F N 2.975 122.930 119.950 0.009 0.000 2.415 349 F HA 0.595 5.125 4.527 0.004 0.000 0.348 349 F C -1.650 174.146 175.800 -0.006 0.000 1.119 349 F CA -2.483 55.520 58.000 0.007 0.000 1.069 349 F CB 1.703 40.715 39.000 0.020 0.000 1.124 349 F HN -0.040 nan 8.300 nan 0.000 0.472 350 P HA 0.005 nan 4.420 nan 0.000 0.265 350 P C -0.635 176.637 177.300 -0.047 0.000 1.187 350 P CA 0.518 63.455 63.100 -0.271 0.000 0.766 350 P CB 0.807 32.258 31.700 -0.414 0.000 0.820 351 I N 1.865 122.393 120.570 -0.068 0.000 2.321 351 I HA 0.400 4.572 4.170 0.004 0.000 0.291 351 I C 0.779 176.864 176.117 -0.054 0.000 0.998 351 I CA -0.897 60.362 61.300 -0.068 0.000 1.227 351 I CB 1.493 39.338 38.000 -0.258 0.000 1.368 351 I HN 0.306 nan 8.210 nan 0.000 0.466 352 A N 3.672 126.494 122.820 0.003 0.000 2.316 352 A HA 0.395 4.718 4.320 0.004 0.000 0.284 352 A C 0.411 177.997 177.584 0.003 0.000 1.115 352 A CA -0.113 51.926 52.037 0.005 0.000 0.812 352 A CB 0.237 19.260 19.000 0.038 0.000 1.064 352 A HN 0.932 nan 8.150 nan 0.000 0.489 353 D N -1.190 119.204 120.400 -0.010 0.000 3.059 353 D HA -0.149 4.494 4.640 0.004 0.000 0.220 353 D C 0.499 176.781 176.300 -0.031 0.000 1.169 353 D CA 1.231 55.224 54.000 -0.012 0.000 0.902 353 D CB -1.169 39.640 40.800 0.015 0.000 1.116 353 D HN 1.070 nan 8.370 nan 0.000 0.417 354 A N -0.130 122.651 122.820 -0.065 0.000 2.386 354 A HA 0.513 4.836 4.320 0.004 0.000 0.246 354 A C 0.357 177.854 177.584 -0.146 0.000 1.089 354 A CA 0.130 52.103 52.037 -0.107 0.000 0.790 354 A CB 0.450 19.351 19.000 -0.164 0.000 1.042 354 A HN 0.354 nan 8.150 nan 0.000 0.497 355 N N -0.931 117.664 118.700 -0.176 0.000 2.372 355 N HA 0.496 5.238 4.740 0.004 0.000 0.291 355 N C -1.439 173.837 175.510 -0.390 0.000 1.024 355 N CA -0.438 52.437 53.050 -0.293 0.000 0.873 355 N CB 2.040 40.358 38.487 -0.282 0.000 1.206 355 N HN 0.325 nan 8.380 nan 0.000 0.486 356 V N 3.371 122.984 119.914 -0.502 0.000 2.334 356 V HA 0.322 4.445 4.120 0.004 0.000 0.281 356 V C -0.905 174.942 176.094 -0.411 0.000 1.016 356 V CA -0.546 61.437 62.300 -0.530 0.000 0.832 356 V CB -0.177 31.156 31.823 -0.816 0.000 0.999 356 V HN 0.598 nan 8.190 nan 0.000 0.439 357 Y N 3.019 123.270 120.300 -0.081 0.000 2.387 357 Y HA 0.651 5.203 4.550 0.005 0.000 0.336 357 Y C 0.155 175.993 175.900 -0.103 0.000 1.067 357 Y CA -0.784 57.303 58.100 -0.022 0.000 1.114 357 Y CB 2.077 40.619 38.460 0.137 0.000 1.208 357 Y HN 0.345 nan 8.280 nan 0.000 0.458 358 V N 2.829 122.799 119.914 0.093 0.000 2.448 358 V HA 0.547 4.670 4.120 0.004 0.000 0.295 358 V C -0.111 176.023 176.094 0.067 0.000 1.025 358 V CA -1.416 60.919 62.300 0.057 0.000 0.859 358 V CB 1.310 33.166 31.823 0.055 0.000 0.988 358 V HN 0.937 nan 8.190 nan 0.000 0.431 359 A N 3.772 126.605 122.820 0.022 0.000 2.561 359 A HA 0.458 4.781 4.320 0.004 0.000 0.251 359 A C 1.545 179.171 177.584 0.069 0.000 1.062 359 A CA 0.992 53.033 52.037 0.008 0.000 0.761 359 A CB -0.743 18.251 19.000 -0.010 0.000 0.986 359 A HN 2.274 nan 8.150 nan 0.000 0.510 360 G N 1.211 110.045 108.800 0.057 0.000 2.175 360 G HA2 -0.209 3.754 3.960 0.004 0.000 0.244 360 G HA3 -0.209 3.754 3.960 0.004 0.000 0.244 360 G C 0.300 175.262 174.900 0.103 0.000 0.982 360 G CA 0.408 45.552 45.100 0.073 0.000 0.641 360 G HN 1.113 nan 8.290 nan 0.000 0.527 361 L N -0.275 121.019 121.223 0.119 0.000 3.358 361 L HA 0.364 4.706 4.340 0.004 0.000 0.301 361 L C 1.502 178.467 176.870 0.158 0.000 1.276 361 L CA -0.118 54.804 54.840 0.136 0.000 1.028 361 L CB 0.730 42.872 42.059 0.139 0.000 1.421 361 L HN 0.134 nan 8.230 nan 0.000 0.604 362 E N 0.605 120.911 120.200 0.177 0.000 2.478 362 E HA -0.140 4.213 4.350 0.004 0.000 0.198 362 E C 1.412 178.189 176.600 0.294 0.000 1.046 362 E CA 0.651 57.246 56.400 0.325 0.000 0.870 362 E CB 0.228 30.025 29.700 0.162 0.000 0.818 362 E HN 0.433 nan 8.360 nan 0.000 0.527 363 E N 0.283 120.583 120.200 0.168 0.000 2.358 363 E HA -0.082 4.271 4.350 0.004 0.000 0.195 363 E C 0.539 177.182 176.600 0.071 0.000 1.010 363 E CA 0.524 56.997 56.400 0.122 0.000 0.856 363 E CB 0.262 30.024 29.700 0.102 0.000 0.795 363 E HN -0.169 nan 8.360 nan 0.000 0.504 364 K N 1.387 121.828 120.400 0.068 0.000 2.679 364 K HA 0.216 4.538 4.320 0.004 0.000 0.188 364 K C -2.869 173.696 176.600 -0.059 0.000 1.055 364 K CA -2.703 53.572 56.287 -0.020 0.000 1.006 364 K CB 0.741 33.267 32.500 0.043 0.000 1.317 364 K HN -0.190 nan 8.250 nan 0.000 0.584 365 P HA 0.214 nan 4.420 nan 0.000 0.274 365 P C -0.506 176.636 177.300 -0.264 0.000 1.237 365 P CA -0.363 62.473 63.100 -0.440 0.000 0.793 365 P CB 0.592 31.782 31.700 -0.850 0.000 0.977 366 M N 1.649 121.094 119.600 -0.257 0.000 2.264 366 M HA 0.305 4.787 4.480 0.004 0.000 0.352 366 M C 0.458 176.662 176.300 -0.161 0.000 1.173 366 M CA -0.383 54.839 55.300 -0.129 0.000 1.075 366 M CB 0.855 33.434 32.600 -0.035 0.000 1.621 366 M HN 0.282 nan 8.290 nan 0.000 0.457 367 R N 2.740 123.190 120.500 -0.083 0.000 2.207 367 R HA 0.318 4.661 4.340 0.004 0.000 0.334 367 R C -0.552 175.738 176.300 -0.018 0.000 1.013 367 R CA -0.040 56.016 56.100 -0.073 0.000 0.858 367 R CB 0.664 30.930 30.300 -0.058 0.000 1.094 367 R HN 0.901 nan 8.270 nan 0.000 0.457 368 T N 1.179 115.711 114.554 -0.037 0.000 2.900 368 T HA 0.090 4.442 4.350 0.004 0.000 0.307 368 T C 0.862 175.562 174.700 -0.001 0.000 1.065 368 T CA -0.377 61.715 62.100 -0.013 0.000 1.105 368 T CB 0.765 69.608 68.868 -0.042 0.000 0.979 368 T HN 0.619 nan 8.240 nan 0.000 0.544 369 S N 1.752 117.457 115.700 0.007 0.000 2.626 369 S HA 0.229 4.702 4.470 0.004 0.000 0.257 369 S C 1.197 175.790 174.600 -0.011 0.000 1.288 369 S CA -0.730 57.481 58.200 0.018 0.000 0.980 369 S CB 0.306 63.539 63.200 0.056 0.000 0.975 369 S HN 0.788 nan 8.310 nan 0.000 0.577 370 K N 0.295 120.694 120.400 -0.002 0.000 2.211 370 K HA -0.040 4.282 4.320 0.004 0.000 0.204 370 K C 1.738 178.315 176.600 -0.038 0.000 1.047 370 K CA 1.200 57.487 56.287 0.000 0.000 0.935 370 K CB -0.191 32.319 32.500 0.016 0.000 0.728 370 K HN 0.483 nan 8.250 nan 0.000 0.452 371 R N -0.165 120.294 120.500 -0.067 0.000 2.426 371 R HA 0.095 4.437 4.340 0.004 0.000 0.263 371 R C 0.545 176.750 176.300 -0.157 0.000 0.961 371 R CA 0.432 56.451 56.100 -0.135 0.000 1.086 371 R CB 0.570 30.801 30.300 -0.115 0.000 1.186 371 R HN 0.272 nan 8.270 nan 0.000 0.537 372 G N 2.223 110.954 108.800 -0.115 0.000 2.198 372 G HA2 -0.317 3.645 3.960 0.004 0.000 0.260 372 G HA3 -0.317 3.645 3.960 0.004 0.000 0.260 372 G C -0.337 174.486 174.900 -0.130 0.000 1.025 372 G CA 0.337 45.372 45.100 -0.108 0.000 0.769 372 G HN 0.494 nan 8.290 nan 0.000 0.507 373 E N -0.847 119.229 120.200 -0.206 0.000 2.283 373 E HA 0.707 5.060 4.350 0.004 0.000 0.271 373 E C -0.131 176.171 176.600 -0.498 0.000 1.031 373 E CA -0.914 55.213 56.400 -0.454 0.000 0.868 373 E CB 1.055 30.369 29.700 -0.644 0.000 1.094 373 E HN 0.803 nan 8.360 nan 0.000 0.401 374 Y N -1.278 118.527 120.300 -0.824 0.000 2.544 374 Y HA 0.559 5.112 4.550 0.004 0.000 0.342 374 Y C -1.818 173.633 175.900 -0.747 0.000 1.062 374 Y CA -1.335 56.418 58.100 -0.578 0.000 1.023 374 Y CB 1.438 39.743 38.460 -0.258 0.000 1.308 374 Y HN 0.502 nan 8.280 nan 0.000 0.457 375 W N 3.361 124.626 121.300 -0.058 0.000 2.600 375 W HA 0.521 5.184 4.660 0.005 0.000 0.325 375 W C -0.819 175.695 176.519 -0.008 0.000 1.034 375 W CA -0.832 56.429 57.345 -0.140 0.000 1.226 375 W CB 2.321 31.659 29.460 -0.203 0.000 1.379 375 W HN 0.601 nan 8.180 nan 0.000 0.466 376 R N 3.252 123.879 120.500 0.212 0.000 2.272 376 R HA 0.391 4.734 4.340 0.004 0.000 0.323 376 R C -0.485 175.768 176.300 -0.077 0.000 1.002 376 R CA -0.375 55.762 56.100 0.062 0.000 0.900 376 R CB 0.056 30.412 30.300 0.093 0.000 1.151 376 R HN 0.517 nan 8.270 nan 0.000 0.507 377 L N 5.752 126.837 121.223 -0.230 0.000 2.559 377 L HA 0.168 4.511 4.340 0.004 0.000 0.274 377 L C -0.177 176.584 176.870 -0.183 0.000 1.205 377 L CA 0.446 55.128 54.840 -0.263 0.000 0.907 377 L CB 0.035 41.795 42.059 -0.498 0.000 1.153 377 L HN 0.483 nan 8.230 nan 0.000 0.490 378 L N 2.744 123.876 121.223 -0.151 0.000 2.422 378 L HA 0.396 4.739 4.340 0.004 0.000 0.264 378 L C 0.079 176.923 176.870 -0.043 0.000 0.984 378 L CA -0.594 54.142 54.840 -0.173 0.000 0.819 378 L CB 2.481 44.289 42.059 -0.418 0.000 1.330 378 L HN 0.489 nan 8.230 nan 0.000 0.410 379 T N 2.780 117.364 114.554 0.050 0.000 2.926 379 T HA 0.175 4.528 4.350 0.004 0.000 0.307 379 T C -2.357 172.462 174.700 0.198 0.000 1.059 379 T CA -0.722 61.446 62.100 0.113 0.000 1.122 379 T CB 0.646 69.592 68.868 0.130 0.000 0.972 379 T HN 0.280 nan 8.240 nan 0.000 0.545 380 P HA 0.318 nan 4.420 nan 0.000 0.266 380 P C 0.310 177.702 177.300 0.153 0.000 1.186 380 P CA 0.648 63.829 63.100 0.135 0.000 0.767 380 P CB 0.244 31.984 31.700 0.066 0.000 0.820 381 G N 0.592 109.467 108.800 0.126 0.000 2.369 381 G HA2 0.336 4.299 3.960 0.004 0.000 0.295 381 G HA3 0.336 4.299 3.960 0.004 0.000 0.295 381 G C -2.016 172.794 174.900 -0.150 0.000 1.298 381 G CA -0.586 44.474 45.100 -0.067 0.000 0.940 381 G HN 0.650 nan 8.290 nan 0.000 0.536 382 L N -2.093 118.880 121.223 -0.417 0.000 2.346 382 L HA 0.984 5.327 4.340 0.004 0.000 0.274 382 L C -1.096 175.449 176.870 -0.541 0.000 1.007 382 L CA -1.674 52.999 54.840 -0.278 0.000 0.818 382 L CB 1.474 43.467 42.059 -0.110 0.000 1.284 382 L HN 0.694 nan 8.230 nan 0.000 0.424 383 Y N 0.056 120.370 120.300 0.022 0.000 2.553 383 Y HA 0.671 5.224 4.550 0.005 0.000 0.347 383 Y C -0.012 175.903 175.900 0.025 0.000 1.019 383 Y CA -0.946 57.168 58.100 0.024 0.000 1.032 383 Y CB 2.615 41.096 38.460 0.035 0.000 1.284 383 Y HN 0.634 nan 8.280 nan 0.000 0.466 384 S N 1.938 117.735 115.700 0.161 0.000 2.474 384 S HA 0.529 5.001 4.470 0.004 0.000 0.320 384 S C -0.719 173.928 174.600 0.079 0.000 1.067 384 S CA -0.640 57.618 58.200 0.096 0.000 1.127 384 S CB -0.052 63.167 63.200 0.032 0.000 0.971 384 S HN 0.371 nan 8.310 nan 0.000 0.472 385 V N 5.407 125.406 119.914 0.141 0.000 2.539 385 V HA 0.611 4.733 4.120 0.004 0.000 0.292 385 V C -0.045 176.178 176.094 0.216 0.000 1.045 385 V CA -0.718 61.669 62.300 0.145 0.000 0.945 385 V CB 1.002 32.968 31.823 0.238 0.000 0.993 385 V HN 0.938 nan 8.190 nan 0.000 0.464 386 H N 1.739 120.805 119.070 -0.006 0.000 2.985 386 H HA 0.907 5.465 4.556 0.004 0.000 0.360 386 H C -0.877 174.172 175.328 -0.464 0.000 1.221 386 H CA -1.154 54.795 56.048 -0.166 0.000 1.121 386 H CB 1.571 31.319 29.762 -0.024 0.000 1.854 386 H HN 0.860 nan 8.280 nan 0.000 0.551 387 A N 0.978 123.452 122.820 -0.576 0.000 2.413 387 A HA 0.803 5.126 4.320 0.004 0.000 0.307 387 A C -0.729 176.622 177.584 -0.388 0.000 1.087 387 A CA -0.133 51.542 52.037 -0.603 0.000 0.750 387 A CB 1.244 19.669 19.000 -0.958 0.000 1.296 387 A HN 1.449 nan 8.150 nan 0.000 0.423 388 S N -0.460 115.093 115.700 -0.244 0.000 2.579 388 S HA 0.942 5.415 4.470 0.004 0.000 0.272 388 S C -0.683 173.877 174.600 -0.067 0.000 1.141 388 S CA -0.130 57.987 58.200 -0.139 0.000 0.843 388 S CB 1.621 64.754 63.200 -0.113 0.000 1.122 388 S HN 2.506 nan 8.310 nan 0.000 0.468 389 A N 0.972 123.800 122.820 0.013 0.000 2.594 389 A HA 0.653 4.976 4.320 0.004 0.000 0.296 389 A C -1.106 176.618 177.584 0.233 0.000 1.061 389 A CA -0.824 51.265 52.037 0.088 0.000 0.689 389 A CB 0.653 19.632 19.000 -0.035 0.000 1.280 389 A HN 1.448 nan 8.150 nan 0.000 0.406 390 F N 2.276 122.297 119.950 0.119 0.000 2.578 390 F HA 0.411 4.940 4.527 0.005 0.000 0.381 390 F C 1.396 177.290 175.800 0.157 0.000 1.069 390 F CA 2.020 60.084 58.000 0.107 0.000 1.231 390 F CB 0.580 39.620 39.000 0.066 0.000 1.086 390 F HN 1.774 nan 8.300 nan 0.000 0.564 391 G N 3.719 112.081 108.800 -0.730 0.000 2.176 391 G HA2 -0.312 3.651 3.960 0.004 0.000 0.253 391 G HA3 -0.312 3.651 3.960 0.004 0.000 0.253 391 G C -0.666 173.899 174.900 -0.558 0.000 0.979 391 G CA 0.143 44.816 45.100 -0.711 0.000 0.641 391 G HN 0.753 nan 8.290 nan 0.000 0.530 392 Y N 0.200 120.391 120.300 -0.181 0.000 2.477 392 Y HA 0.557 5.110 4.550 0.004 0.000 0.347 392 Y C 0.579 176.427 175.900 -0.087 0.000 0.981 392 Y CA -1.009 57.029 58.100 -0.102 0.000 1.033 392 Y CB 1.353 39.776 38.460 -0.061 0.000 1.245 392 Y HN 0.167 nan 8.280 nan 0.000 0.455 393 Q N 1.636 121.480 119.800 0.074 0.000 2.311 393 Q HA 0.167 4.510 4.340 0.004 0.000 0.272 393 Q C -0.417 175.600 176.000 0.029 0.000 1.012 393 Q CA -0.032 55.788 55.803 0.028 0.000 0.891 393 Q CB 0.468 29.214 28.738 0.014 0.000 1.201 393 Q HN 0.578 nan 8.270 nan 0.000 0.391 394 T N 2.721 117.261 114.554 -0.025 0.000 2.817 394 T HA 0.054 4.407 4.350 0.004 0.000 0.295 394 T C 0.579 175.237 174.700 -0.071 0.000 0.958 394 T CA -0.307 61.734 62.100 -0.097 0.000 1.157 394 T CB 0.199 68.959 68.868 -0.182 0.000 0.898 394 T HN 0.712 nan 8.240 nan 0.000 0.536 395 S N 3.095 118.759 115.700 -0.060 0.000 2.563 395 S HA 0.337 4.810 4.470 0.004 0.000 0.269 395 S C 0.708 175.354 174.600 0.076 0.000 1.364 395 S CA -0.701 57.526 58.200 0.045 0.000 1.010 395 S CB 0.301 63.580 63.200 0.132 0.000 0.877 395 S HN 0.924 nan 8.310 nan 0.000 0.549 396 A N 2.059 124.951 122.820 0.119 0.000 2.406 396 A HA 0.569 4.892 4.320 0.004 0.000 0.243 396 A C -2.328 175.378 177.584 0.204 0.000 1.082 396 A CA -1.384 50.730 52.037 0.129 0.000 0.786 396 A CB -0.915 18.144 19.000 0.098 0.000 1.029 396 A HN 0.742 nan 8.150 nan 0.000 0.495 397 P HA 0.335 nan 4.420 nan 0.000 0.280 397 P C -1.037 176.367 177.300 0.173 0.000 1.244 397 P CA -0.096 63.126 63.100 0.203 0.000 0.784 397 P CB 0.702 32.472 31.700 0.118 0.000 0.913 398 Q N 1.014 120.941 119.800 0.212 0.000 2.312 398 Q HA 0.329 4.672 4.340 0.004 0.000 0.263 398 Q C -0.350 175.719 176.000 0.114 0.000 0.995 398 Q CA -0.784 55.094 55.803 0.125 0.000 0.853 398 Q CB 2.200 30.974 28.738 0.060 0.000 1.300 398 Q HN 0.410 nan 8.270 nan 0.000 0.448 399 Q N 2.240 122.086 119.800 0.076 0.000 2.243 399 Q HA 0.551 4.893 4.340 0.004 0.000 0.252 399 Q C -1.641 174.404 176.000 0.075 0.000 0.909 399 Q CA -0.414 55.434 55.803 0.075 0.000 0.922 399 Q CB 1.630 30.396 28.738 0.046 0.000 1.215 399 Q HN 0.496 nan 8.270 nan 0.000 0.427 400 V N 4.476 124.456 119.914 0.111 0.000 2.760 400 V HA 0.459 4.582 4.120 0.004 0.000 0.309 400 V C -1.258 174.919 176.094 0.138 0.000 1.077 400 V CA -0.863 61.502 62.300 0.109 0.000 0.910 400 V CB 2.136 34.028 31.823 0.115 0.000 1.008 400 V HN 0.936 nan 8.190 nan 0.000 0.424 401 R N 5.094 125.649 120.500 0.092 0.000 2.205 401 R HA 0.527 4.870 4.340 0.004 0.000 0.342 401 R C -1.206 175.161 176.300 0.112 0.000 1.058 401 R CA -0.362 55.791 56.100 0.088 0.000 0.904 401 R CB 1.052 31.377 30.300 0.043 0.000 1.089 401 R HN 0.610 nan 8.270 nan 0.000 0.471 402 V N 5.064 125.091 119.914 0.189 0.000 2.352 402 V HA 0.062 4.185 4.120 0.004 0.000 0.253 402 V C 0.611 176.774 176.094 0.115 0.000 1.083 402 V CA 0.108 62.505 62.300 0.163 0.000 0.993 402 V CB 0.805 32.764 31.823 0.228 0.000 1.111 402 V HN 0.731 nan 8.190 nan 0.000 0.490 403 T N 3.860 118.455 114.554 0.069 0.000 2.867 403 T HA 0.306 4.659 4.350 0.004 0.000 0.282 403 T C 0.352 175.076 174.700 0.040 0.000 1.000 403 T CA -0.736 61.392 62.100 0.048 0.000 1.042 403 T CB 0.614 69.501 68.868 0.031 0.000 0.973 403 T HN 0.599 nan 8.240 nan 0.000 0.465 404 N N 4.193 122.914 118.700 0.034 0.000 3.131 404 N HA 0.126 4.869 4.740 0.004 0.000 0.312 404 N C 0.175 175.697 175.510 0.020 0.000 1.433 404 N CA -0.200 52.867 53.050 0.028 0.000 1.141 404 N CB 0.941 39.445 38.487 0.029 0.000 1.431 404 N HN 0.724 nan 8.380 nan 0.000 0.523 405 D N 0.671 121.080 120.400 0.015 0.000 2.214 405 D HA -0.048 4.595 4.640 0.004 0.000 0.217 405 D C 0.404 176.705 176.300 0.002 0.000 0.973 405 D CA 0.677 54.682 54.000 0.008 0.000 0.880 405 D CB -0.001 40.803 40.800 0.006 0.000 1.031 405 D HN 0.197 nan 8.370 nan 0.000 0.468 406 N N 0.261 118.962 118.700 0.001 0.000 2.407 406 N HA -0.068 4.674 4.740 0.004 0.000 0.250 406 N C 0.910 176.411 175.510 -0.014 0.000 1.236 406 N CA 0.259 53.304 53.050 -0.008 0.000 0.879 406 N CB 0.579 39.062 38.487 -0.007 0.000 1.088 406 N HN 0.076 nan 8.380 nan 0.000 0.450 407 Q N 0.713 120.491 119.800 -0.036 0.000 2.308 407 Q HA -0.133 4.209 4.340 0.004 0.000 0.209 407 Q C -0.351 175.587 176.000 -0.102 0.000 0.985 407 Q CA 1.249 57.007 55.803 -0.075 0.000 0.881 407 Q CB 0.096 28.775 28.738 -0.098 0.000 0.917 407 Q HN 0.648 nan 8.270 nan 0.000 0.443 408 E N -1.127 119.047 120.200 -0.044 0.000 2.317 408 E HA 0.520 4.873 4.350 0.004 0.000 0.270 408 E C -1.337 175.292 176.600 0.049 0.000 0.885 408 E CA -0.728 55.680 56.400 0.014 0.000 0.760 408 E CB 1.642 31.344 29.700 0.004 0.000 1.227 408 E HN 0.147 nan 8.360 nan 0.000 0.434 409 A N 2.395 125.274 122.820 0.097 0.000 2.587 409 A HA -0.001 4.322 4.320 0.004 0.000 0.233 409 A C 0.092 177.681 177.584 0.008 0.000 1.049 409 A CA 0.159 52.227 52.037 0.052 0.000 0.754 409 A CB -0.173 18.864 19.000 0.062 0.000 0.977 409 A HN 0.587 nan 8.150 nan 0.000 0.509 410 L N 2.134 123.357 121.223 0.000 0.000 2.584 410 L HA 0.088 4.431 4.340 0.004 0.000 0.272 410 L C 1.140 177.984 176.870 -0.044 0.000 1.195 410 L CA -0.034 54.798 54.840 -0.013 0.000 0.920 410 L CB 0.043 42.105 42.059 0.006 0.000 1.173 410 L HN 0.819 nan 8.230 nan 0.000 0.489 411 R N 3.998 124.461 120.500 -0.063 0.000 2.590 411 R HA 0.492 4.835 4.340 0.004 0.000 0.274 411 R C -1.215 175.030 176.300 -0.091 0.000 1.061 411 R CA -0.014 56.024 56.100 -0.104 0.000 1.081 411 R CB 0.530 30.770 30.300 -0.101 0.000 0.984 411 R HN 0.465 nan 8.270 nan 0.000 0.448 412 L N 3.652 124.811 121.223 -0.107 0.000 2.737 412 L HA 0.390 4.732 4.340 0.004 0.000 0.261 412 L C -1.920 174.852 176.870 -0.162 0.000 0.949 412 L CA -0.278 54.490 54.840 -0.121 0.000 0.952 412 L CB 1.880 43.926 42.059 -0.020 0.000 1.337 412 L HN 0.762 nan 8.230 nan 0.000 0.430 413 D N 3.201 123.412 120.400 -0.316 0.000 2.384 413 D HA 0.678 5.321 4.640 0.004 0.000 0.250 413 D C -1.216 174.735 176.300 -0.582 0.000 1.029 413 D CA 0.283 54.140 54.000 -0.238 0.000 0.990 413 D CB 1.514 42.236 40.800 -0.129 0.000 1.175 413 D HN 0.223 nan 8.370 nan 0.000 0.532 414 F N 0.008 119.967 119.950 0.016 0.000 2.561 414 F HA 0.362 4.891 4.527 0.004 0.000 0.313 414 F C 0.318 176.103 175.800 -0.025 0.000 1.126 414 F CA -0.892 57.104 58.000 -0.006 0.000 0.918 414 F CB 1.822 40.806 39.000 -0.025 0.000 1.199 414 F HN -0.254 nan 8.300 nan 0.000 0.444 415 K N 4.428 124.913 120.400 0.142 0.000 2.206 415 K HA 0.720 5.043 4.320 0.004 0.000 0.264 415 K C -1.195 175.465 176.600 0.101 0.000 0.967 415 K CA -0.650 55.691 56.287 0.090 0.000 0.844 415 K CB 2.099 34.634 32.500 0.059 0.000 1.099 415 K HN 0.549 nan 8.250 nan 0.000 0.441 416 L N 2.020 123.287 121.223 0.073 0.000 2.365 416 L HA 0.553 4.896 4.340 0.004 0.000 0.273 416 L C -0.084 176.932 176.870 0.244 0.000 1.000 416 L CA -1.099 53.808 54.840 0.112 0.000 0.819 416 L CB 1.906 43.964 42.059 -0.002 0.000 1.284 416 L HN 0.653 nan 8.230 nan 0.000 0.418 417 A N 4.305 127.249 122.820 0.206 0.000 2.316 417 A HA 0.778 5.101 4.320 0.004 0.000 0.284 417 A C -2.419 175.234 177.584 0.115 0.000 1.115 417 A CA -1.377 50.752 52.037 0.154 0.000 0.812 417 A CB 0.233 19.272 19.000 0.064 0.000 1.064 417 A HN 0.437 nan 8.150 nan 0.000 0.489 418 P HA 0.254 nan 4.420 nan 0.000 0.279 418 P C -0.059 177.083 177.300 -0.263 0.000 1.252 418 P CA -0.249 62.586 63.100 -0.442 0.000 0.811 418 P CB 1.188 32.637 31.700 -0.418 0.000 1.035 419 V N 1.825 121.552 119.914 -0.311 0.000 2.775 419 V HA 0.208 4.331 4.120 0.004 0.000 0.299 419 V C 0.497 176.490 176.094 -0.169 0.000 1.062 419 V CA 0.378 62.558 62.300 -0.200 0.000 1.063 419 V CB -0.199 31.500 31.823 -0.206 0.000 0.994 419 V HN 0.939 nan 8.190 nan 0.000 0.483 420 E N 0.000 120.132 120.200 -0.113 0.000 2.725 420 E HA 0.000 4.353 4.350 0.004 0.000 0.291 420 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 420 E CB 0.000 29.645 29.700 -0.091 0.000 0.812 420 E HN 0.000 nan 8.360 nan 0.000 0.440