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 2qf0_1_H DATA FIRST_RESID 42 DATA SEQUENCE ETPASYNLAV RRAAPAVVNV YNXXXXXXXX XXXXIRTLGS GVIXDQRGYI DATA SEQUENCE ITNKHVINDA DQIIVALQDG RVFEALLVGS DSLTDLAVLK INATGGLPTI DATA SEQUENCE PINARRVPHI GDVVLAIGNP YNLGQTITQG IISATGRIGL NPTGRQNFLQ DATA SEQUENCE TDASINHGNS GGALVNSLGE LXGINTLSFD KXXXGETPEG IGFAIPFQLA DATA SEQUENCE TKIXDKLIRD G 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 42 E HA 0.000 nan 4.350 nan 0.000 0.291 42 E C 0.000 176.589 176.600 -0.019 0.000 1.382 42 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 42 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 43 T N 1.845 116.385 114.554 -0.023 0.000 2.772 43 T HA 0.480 4.830 4.350 -0.001 0.000 0.288 43 T C -2.474 172.202 174.700 -0.040 0.000 0.994 43 T CA -1.540 60.542 62.100 -0.030 0.000 0.951 43 T CB 0.371 69.220 68.868 -0.032 0.000 0.933 43 T HN 0.082 nan 8.240 nan 0.000 0.447 44 P HA 0.341 nan 4.420 nan 0.000 0.266 44 P C -0.492 176.760 177.300 -0.080 0.000 1.215 44 P CA -0.338 62.733 63.100 -0.050 0.000 0.763 44 P CB 0.249 31.925 31.700 -0.040 0.000 0.806 45 A N 2.840 125.602 122.820 -0.096 0.000 2.580 45 A HA 0.352 4.671 4.320 -0.001 0.000 0.244 45 A C 0.617 178.058 177.584 -0.239 0.000 1.045 45 A CA 0.684 52.624 52.037 -0.163 0.000 0.761 45 A CB -0.335 18.576 19.000 -0.148 0.000 0.962 45 A HN 0.510 nan 8.150 nan 0.000 0.512 46 S N 1.231 116.726 115.700 -0.342 0.000 2.570 46 S HA 0.629 5.099 4.470 -0.001 0.000 0.270 46 S C -0.784 173.507 174.600 -0.515 0.000 1.149 46 S CA -0.497 57.482 58.200 -0.367 0.000 0.837 46 S CB 0.743 63.853 63.200 -0.151 0.000 1.124 46 S HN 0.558 nan 8.310 nan 0.000 0.465 47 Y N 2.137 122.436 120.300 -0.001 0.000 2.696 47 Y HA 0.373 4.923 4.550 -0.001 0.000 0.260 47 Y C 1.950 177.848 175.900 -0.003 0.000 1.165 47 Y CA -0.473 57.626 58.100 -0.002 0.000 1.189 47 Y CB 0.212 38.671 38.460 -0.002 0.000 1.180 47 Y HN 0.709 nan 8.280 nan 0.000 0.538 48 N N 1.008 119.746 118.700 0.063 0.000 2.166 48 N HA -0.173 4.567 4.740 -0.001 0.000 0.186 48 N C 1.915 177.448 175.510 0.039 0.000 1.019 48 N CA 1.001 54.078 53.050 0.045 0.000 0.856 48 N CB 0.064 38.559 38.487 0.013 0.000 0.993 48 N HN 0.461 nan 8.380 nan 0.000 0.426 49 L N 1.693 122.936 121.223 0.033 0.000 2.013 49 L HA -0.117 4.223 4.340 -0.001 0.000 0.212 49 L C 2.430 179.321 176.870 0.034 0.000 1.073 49 L CA 2.134 56.989 54.840 0.026 0.000 0.753 49 L CB -1.069 41.004 42.059 0.022 0.000 0.890 49 L HN 0.211 nan 8.230 nan 0.000 0.432 50 A N -1.266 121.589 122.820 0.058 0.000 1.902 50 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 50 A C 2.245 179.847 177.584 0.031 0.000 1.181 50 A CA 1.959 54.024 52.037 0.046 0.000 0.623 50 A CB -1.095 17.946 19.000 0.068 0.000 0.818 50 A HN 0.338 nan 8.150 nan 0.000 0.443 51 V N -0.267 119.673 119.914 0.043 0.000 2.343 51 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 51 V C 2.596 178.702 176.094 0.019 0.000 1.051 51 V CA 2.261 64.579 62.300 0.030 0.000 1.036 51 V CB -0.809 31.037 31.823 0.039 0.000 0.654 51 V HN 0.516 nan 8.190 nan 0.000 0.451 52 R N -0.382 120.129 120.500 0.019 0.000 2.115 52 R HA -0.050 4.290 4.340 -0.001 0.000 0.230 52 R C 2.512 178.816 176.300 0.007 0.000 1.111 52 R CA 1.197 57.305 56.100 0.013 0.000 0.976 52 R CB -0.205 30.102 30.300 0.012 0.000 0.870 52 R HN 0.487 nan 8.270 nan 0.000 0.445 53 R N -0.910 119.594 120.500 0.005 0.000 2.127 53 R HA 0.088 4.427 4.340 -0.001 0.000 0.217 53 R C 1.797 178.091 176.300 -0.009 0.000 1.074 53 R CA 1.195 57.293 56.100 -0.003 0.000 0.991 53 R CB 0.158 30.454 30.300 -0.006 0.000 0.895 53 R HN 0.153 nan 8.270 nan 0.000 0.450 54 A N 0.408 123.223 122.820 -0.008 0.000 2.026 54 A HA 0.330 4.649 4.320 -0.001 0.000 0.201 54 A C 2.131 179.710 177.584 -0.009 0.000 1.318 54 A CA 0.505 52.533 52.037 -0.015 0.000 0.857 54 A CB -0.106 18.879 19.000 -0.024 0.000 0.939 54 A HN 0.227 nan 8.150 nan 0.000 0.476 55 A N 1.232 124.051 122.820 -0.001 0.000 1.873 55 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 55 A C 0.036 177.624 177.584 0.006 0.000 1.193 55 A CA 2.222 54.261 52.037 0.004 0.000 0.629 55 A CB -1.884 17.122 19.000 0.010 0.000 0.826 55 A HN 0.396 nan 8.150 nan 0.000 0.447 56 P HA -0.134 nan 4.420 nan 0.000 0.219 56 P C 1.043 178.349 177.300 0.010 0.000 1.144 56 P CA 1.774 64.882 63.100 0.013 0.000 0.806 56 P CB -0.043 31.663 31.700 0.011 0.000 0.771 57 A N -1.749 121.071 122.820 0.001 0.000 2.345 57 A HA 0.203 4.523 4.320 -0.001 0.000 0.225 57 A C 0.529 178.109 177.584 -0.006 0.000 1.243 57 A CA 0.121 52.156 52.037 -0.005 0.000 0.875 57 A CB -0.055 18.937 19.000 -0.012 0.000 0.929 57 A HN -0.015 nan 8.150 nan 0.000 0.502 58 V N 1.322 121.234 119.914 -0.003 0.000 2.435 58 V HA 0.486 4.605 4.120 -0.001 0.000 0.290 58 V C 0.232 176.326 176.094 0.000 0.000 1.030 58 V CA -0.470 61.825 62.300 -0.007 0.000 0.881 58 V CB 1.156 32.972 31.823 -0.012 0.000 0.983 58 V HN 0.354 nan 8.190 nan 0.000 0.445 59 V N 2.422 122.333 119.914 -0.006 0.000 3.103 59 V HA 0.750 4.869 4.120 -0.001 0.000 0.318 59 V C -0.417 175.658 176.094 -0.032 0.000 1.114 59 V CA -0.964 61.340 62.300 0.006 0.000 1.020 59 V CB 2.307 34.145 31.823 0.025 0.000 1.085 59 V HN 0.758 nan 8.190 nan 0.000 0.446 60 N N 0.482 119.164 118.700 -0.031 0.000 2.466 60 N HA 0.714 5.454 4.740 -0.001 0.000 0.294 60 N C -1.073 174.296 175.510 -0.234 0.000 1.129 60 N CA -0.342 52.606 53.050 -0.169 0.000 0.931 60 N CB 2.007 40.401 38.487 -0.155 0.000 1.193 60 N HN 0.658 nan 8.380 nan 0.000 0.500 61 V N 1.773 121.418 119.914 -0.447 0.000 2.638 61 V HA 0.454 4.574 4.120 -0.001 0.000 0.306 61 V C -1.242 174.552 176.094 -0.500 0.000 1.052 61 V CA -0.678 61.434 62.300 -0.314 0.000 0.885 61 V CB 0.798 32.522 31.823 -0.165 0.000 0.999 61 V HN 0.534 nan 8.190 nan 0.000 0.424 62 Y N 2.179 122.471 120.300 -0.015 0.000 2.602 62 Y HA 0.601 5.151 4.550 -0.001 0.000 0.342 62 Y C 0.430 176.325 175.900 -0.009 0.000 1.029 62 Y CA -1.104 56.987 58.100 -0.015 0.000 1.080 62 Y CB 1.602 40.058 38.460 -0.007 0.000 1.284 62 Y HN 0.522 nan 8.280 nan 0.000 0.485 77 R N 1.925 122.470 120.500 0.075 0.000 1.950 77 R HA 0.414 4.753 4.340 -0.001 0.000 0.197 77 R C -0.022 176.318 176.300 0.066 0.000 1.471 77 R CA 1.554 57.690 56.100 0.060 0.000 1.156 77 R CB 0.222 30.550 30.300 0.047 0.000 0.905 77 R HN 0.358 nan 8.270 nan 0.000 0.489 78 T N 1.450 116.034 114.554 0.051 0.000 2.908 78 T HA 0.527 4.877 4.350 -0.001 0.000 0.290 78 T C -1.280 173.400 174.700 -0.032 0.000 1.034 78 T CA -0.747 61.366 62.100 0.023 0.000 1.010 78 T CB 1.837 70.707 68.868 0.002 0.000 1.068 78 T HN 0.280 nan 8.240 nan 0.000 0.481 79 L N -0.602 120.542 121.223 -0.132 0.000 2.409 79 L HA 1.099 5.439 4.340 -0.001 0.000 0.255 79 L C 0.054 176.714 176.870 -0.351 0.000 1.027 79 L CA -0.752 53.919 54.840 -0.283 0.000 0.834 79 L CB 1.263 43.119 42.059 -0.338 0.000 1.426 79 L HN 0.861 nan 8.230 nan 0.000 0.411 80 G N -0.897 107.674 108.800 -0.381 0.000 2.588 80 G HA2 0.686 4.645 3.960 -0.001 0.000 0.281 80 G HA3 0.686 4.645 3.960 -0.001 0.000 0.281 80 G C -1.529 173.217 174.900 -0.258 0.000 1.223 80 G CA -0.084 44.832 45.100 -0.306 0.000 0.871 80 G HN 0.783 nan 8.290 nan 0.000 0.492 81 S N -1.860 113.736 115.700 -0.174 0.000 2.709 81 S HA 0.945 5.415 4.470 -0.001 0.000 0.302 81 S C -0.125 174.425 174.600 -0.084 0.000 1.127 81 S CA -0.034 58.092 58.200 -0.122 0.000 0.905 81 S CB 1.823 64.969 63.200 -0.091 0.000 1.151 81 S HN 1.706 nan 8.310 nan 0.000 0.510 82 G N -0.381 108.385 108.800 -0.056 0.000 2.623 82 G HA2 0.596 4.555 3.960 -0.001 0.000 0.290 82 G HA3 0.596 4.555 3.960 -0.001 0.000 0.290 82 G C -2.089 172.798 174.900 -0.021 0.000 1.437 82 G CA -0.500 44.580 45.100 -0.033 0.000 0.798 82 G HN 0.650 nan 8.290 nan 0.000 0.488 83 V N 0.930 120.837 119.914 -0.011 0.000 2.588 83 V HA 0.498 4.618 4.120 -0.001 0.000 0.304 83 V C 0.216 176.309 176.094 -0.003 0.000 1.042 83 V CA -0.606 61.689 62.300 -0.008 0.000 0.877 83 V CB 1.323 33.142 31.823 -0.007 0.000 0.996 83 V HN 0.708 nan 8.190 nan 0.000 0.425 87 Q N 1.291 121.107 119.800 0.026 0.000 2.364 87 Q HA 0.042 4.382 4.340 -0.001 0.000 0.207 87 Q C 1.263 177.247 176.000 -0.026 0.000 0.970 87 Q CA 1.486 57.285 55.803 -0.007 0.000 0.888 87 Q CB 0.100 28.838 28.738 -0.001 0.000 0.951 87 Q HN 0.335 nan 8.270 nan 0.000 0.469 88 R N -1.014 119.492 120.500 0.011 0.000 2.339 88 R HA 0.104 4.444 4.340 -0.001 0.000 0.199 88 R C 0.914 177.082 176.300 -0.220 0.000 1.018 88 R CA 0.652 56.729 56.100 -0.037 0.000 1.036 88 R CB 0.020 30.390 30.300 0.117 0.000 0.899 88 R HN 0.428 nan 8.270 nan 0.000 0.473 89 G N -0.296 108.387 108.800 -0.196 0.000 2.176 89 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.232 89 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.232 89 G C -0.224 174.489 174.900 -0.311 0.000 0.986 89 G CA -0.498 44.422 45.100 -0.301 0.000 0.643 89 G HN 0.308 nan 8.290 nan 0.000 0.522 90 Y N 0.419 120.678 120.300 -0.069 0.000 2.442 90 Y HA 0.575 5.125 4.550 -0.000 0.000 0.330 90 Y C 1.242 177.112 175.900 -0.050 0.000 1.129 90 Y CA -0.090 57.980 58.100 -0.050 0.000 1.365 90 Y CB 0.588 39.028 38.460 -0.032 0.000 1.233 90 Y HN 0.137 nan 8.280 nan 0.000 0.529 91 I N 4.926 125.556 120.570 0.099 0.000 2.509 91 I HA 0.386 4.556 4.170 -0.001 0.000 0.293 91 I C -0.609 175.539 176.117 0.052 0.000 1.020 91 I CA -0.752 60.574 61.300 0.043 0.000 1.088 91 I CB 1.931 39.929 38.000 -0.004 0.000 1.267 91 I HN 0.434 nan 8.210 nan 0.000 0.430 92 I N 4.099 124.689 120.570 0.032 0.000 2.412 92 I HA 0.511 4.680 4.170 -0.001 0.000 0.296 92 I C 0.074 176.196 176.117 0.009 0.000 0.987 92 I CA -0.106 61.209 61.300 0.025 0.000 1.180 92 I CB 2.086 40.098 38.000 0.021 0.000 1.340 92 I HN 0.581 nan 8.210 nan 0.000 0.455 93 T N 4.006 118.566 114.554 0.010 0.000 2.711 93 T HA 0.309 4.659 4.350 -0.001 0.000 0.302 93 T C -1.081 173.631 174.700 0.020 0.000 1.373 93 T CA -0.701 61.399 62.100 -0.001 0.000 1.000 93 T CB 1.403 70.259 68.868 -0.020 0.000 1.483 93 T HN 0.635 nan 8.240 nan 0.000 0.499 94 N N 1.246 119.963 118.700 0.028 0.000 2.530 94 N HA 0.261 5.000 4.740 -0.001 0.000 0.277 94 N C 1.061 176.635 175.510 0.107 0.000 1.168 94 N CA -0.544 52.571 53.050 0.108 0.000 0.979 94 N CB 1.276 39.908 38.487 0.241 0.000 1.141 94 N HN 0.533 nan 8.380 nan 0.000 0.459 95 K N 1.300 121.799 120.400 0.165 0.000 1.985 95 K HA -0.188 4.132 4.320 -0.001 0.000 0.210 95 K C 1.851 178.538 176.600 0.145 0.000 1.047 95 K CA 1.248 57.611 56.287 0.126 0.000 0.932 95 K CB -0.151 32.414 32.500 0.109 0.000 0.716 95 K HN 0.686 nan 8.250 nan 0.000 0.439 96 H N -0.020 119.063 119.070 0.021 0.000 2.557 96 H HA -0.043 4.512 4.556 -0.001 0.000 0.287 96 H C 1.524 176.865 175.328 0.022 0.000 1.043 96 H CA 0.931 56.994 56.048 0.025 0.000 1.226 96 H CB -0.552 29.231 29.762 0.034 0.000 1.361 96 H HN 0.057 nan 8.280 nan 0.000 0.592 97 V N 1.555 121.266 119.914 -0.338 0.000 2.649 97 V HA -0.058 4.062 4.120 -0.001 0.000 0.248 97 V C 2.143 178.154 176.094 -0.138 0.000 1.054 97 V CA 1.498 63.597 62.300 -0.335 0.000 1.073 97 V CB -0.264 31.390 31.823 -0.282 0.000 0.699 97 V HN 0.620 nan 8.190 nan 0.000 0.463 98 I N -3.390 117.141 120.570 -0.064 0.000 3.658 98 I HA 0.435 4.604 4.170 -0.001 0.000 0.328 98 I C 0.944 177.064 176.117 0.005 0.000 1.567 98 I CA -0.132 61.155 61.300 -0.022 0.000 1.078 98 I CB -0.258 37.736 38.000 -0.010 0.000 1.267 98 I HN -0.021 nan 8.210 nan 0.000 0.495 99 N N 2.551 121.258 118.700 0.013 0.000 2.666 99 N HA -0.088 4.651 4.740 -0.001 0.000 0.194 99 N C -0.646 174.880 175.510 0.026 0.000 1.220 99 N CA 0.796 53.867 53.050 0.033 0.000 0.928 99 N CB 0.007 38.527 38.487 0.056 0.000 0.997 99 N HN 0.783 nan 8.380 nan 0.000 0.447 100 D N -1.801 118.610 120.400 0.019 0.000 2.602 100 D HA 0.532 5.171 4.640 -0.001 0.000 0.215 100 D C -1.698 174.613 176.300 0.018 0.000 1.148 100 D CA -0.093 53.919 54.000 0.020 0.000 0.764 100 D CB 0.243 41.056 40.800 0.021 0.000 2.364 100 D HN 0.077 nan 8.370 nan 0.000 0.484 101 A N 2.583 125.415 122.820 0.021 0.000 2.415 101 A HA 0.536 4.856 4.320 -0.001 0.000 0.294 101 A C -1.172 176.427 177.584 0.024 0.000 1.019 101 A CA -0.406 51.645 52.037 0.024 0.000 0.603 101 A CB 0.780 19.796 19.000 0.026 0.000 1.382 101 A HN 0.415 nan 8.150 nan 0.000 0.483 102 D N -0.860 119.555 120.400 0.026 0.000 2.348 102 D HA 0.115 4.754 4.640 -0.001 0.000 0.283 102 D C -0.327 175.988 176.300 0.025 0.000 1.096 102 D CA 0.416 54.429 54.000 0.023 0.000 0.863 102 D CB 0.744 41.555 40.800 0.019 0.000 1.465 102 D HN 0.359 nan 8.370 nan 0.000 0.515 103 Q N 1.207 121.026 119.800 0.032 0.000 2.928 103 Q HA 0.326 4.665 4.340 -0.001 0.000 0.353 103 Q C -0.155 175.877 176.000 0.053 0.000 0.870 103 Q CA -0.190 55.635 55.803 0.036 0.000 0.963 103 Q CB 1.488 30.243 28.738 0.029 0.000 1.419 103 Q HN 0.301 nan 8.270 nan 0.000 0.396 104 I N 1.860 122.460 120.570 0.049 0.000 2.792 104 I HA -0.039 4.131 4.170 -0.001 0.000 0.284 104 I C 0.503 176.666 176.117 0.076 0.000 1.166 104 I CA 0.651 61.986 61.300 0.057 0.000 1.375 104 I CB -0.088 37.936 38.000 0.040 0.000 1.421 104 I HN 0.277 nan 8.210 nan 0.000 0.544 105 I N 7.276 127.914 120.570 0.113 0.000 2.465 105 I HA 0.418 4.588 4.170 -0.001 0.000 0.291 105 I C -0.619 175.614 176.117 0.193 0.000 1.014 105 I CA -0.651 60.732 61.300 0.138 0.000 1.093 105 I CB 1.609 39.677 38.000 0.114 0.000 1.267 105 I HN 0.115 nan 8.210 nan 0.000 0.431 106 V N 7.011 127.031 119.914 0.177 0.000 2.472 106 V HA 0.713 4.832 4.120 -0.001 0.000 0.290 106 V C 0.204 176.435 176.094 0.229 0.000 1.037 106 V CA -0.458 61.948 62.300 0.177 0.000 0.908 106 V CB 1.448 33.345 31.823 0.123 0.000 0.985 106 V HN 0.814 nan 8.190 nan 0.000 0.454 107 A N 5.390 128.340 122.820 0.217 0.000 2.311 107 A HA 0.795 5.115 4.320 -0.001 0.000 0.306 107 A C -0.957 176.721 177.584 0.157 0.000 1.189 107 A CA -0.468 51.690 52.037 0.202 0.000 0.791 107 A CB 0.631 19.784 19.000 0.256 0.000 1.172 107 A HN 0.638 nan 8.150 nan 0.000 0.481 108 L N 1.455 122.777 121.223 0.166 0.000 2.439 108 L HA 0.256 4.596 4.340 -0.001 0.000 0.261 108 L C 1.751 178.675 176.870 0.089 0.000 1.153 108 L CA 0.132 55.050 54.840 0.129 0.000 0.808 108 L CB 0.433 42.596 42.059 0.174 0.000 1.126 108 L HN 0.748 nan 8.230 nan 0.000 0.460 109 Q N 1.017 120.857 119.800 0.066 0.000 2.050 109 Q HA -0.203 4.136 4.340 -0.001 0.000 0.202 109 Q C 1.506 177.533 176.000 0.044 0.000 0.980 109 Q CA 1.824 57.657 55.803 0.050 0.000 0.840 109 Q CB -0.431 28.329 28.738 0.037 0.000 0.898 109 Q HN 0.894 nan 8.270 nan 0.000 0.424 110 D N -1.311 119.117 120.400 0.047 0.000 2.271 110 D HA -0.104 4.536 4.640 -0.001 0.000 0.207 110 D C 1.290 177.608 176.300 0.030 0.000 0.983 110 D CA 1.707 55.730 54.000 0.038 0.000 0.878 110 D CB -0.202 40.626 40.800 0.045 0.000 0.920 110 D HN 0.371 nan 8.370 nan 0.000 0.479 111 G N -0.702 108.119 108.800 0.035 0.000 2.699 111 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.198 111 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.198 111 G C 0.269 175.165 174.900 -0.007 0.000 1.033 111 G CA -0.262 44.846 45.100 0.013 0.000 0.728 111 G HN 0.349 nan 8.290 nan 0.000 0.484 112 R N 0.397 120.894 120.500 -0.005 0.000 2.697 112 R HA 0.410 4.750 4.340 -0.001 0.000 0.265 112 R C -0.264 175.964 176.300 -0.119 0.000 1.009 112 R CA 0.666 56.707 56.100 -0.099 0.000 1.099 112 R CB 0.830 31.108 30.300 -0.037 0.000 0.965 112 R HN 0.167 nan 8.270 nan 0.000 0.428 113 V N 3.319 123.022 119.914 -0.352 0.000 2.823 113 V HA 0.570 4.690 4.120 -0.001 0.000 0.312 113 V C -0.693 175.075 176.094 -0.544 0.000 1.072 113 V CA -0.614 61.547 62.300 -0.231 0.000 0.937 113 V CB 1.709 33.453 31.823 -0.131 0.000 1.013 113 V HN 0.542 nan 8.190 nan 0.000 0.430 114 F N 0.830 120.785 119.950 0.009 0.000 2.706 114 F HA 0.708 5.234 4.527 -0.000 0.000 0.328 114 F C -0.311 175.493 175.800 0.006 0.000 1.123 114 F CA -0.880 57.120 58.000 0.001 0.000 0.978 114 F CB 1.841 40.838 39.000 -0.005 0.000 1.404 114 F HN 0.436 nan 8.300 nan 0.000 0.497 115 E N 1.048 121.384 120.200 0.227 0.000 2.220 115 E HA 0.698 5.048 4.350 -0.001 0.000 0.256 115 E C -1.483 175.176 176.600 0.097 0.000 0.881 115 E CA -0.433 56.039 56.400 0.120 0.000 0.766 115 E CB 1.306 31.050 29.700 0.073 0.000 1.187 115 E HN 0.766 nan 8.360 nan 0.000 0.419 116 A N 4.008 126.870 122.820 0.070 0.000 2.288 116 A HA 0.850 5.169 4.320 -0.001 0.000 0.328 116 A C -0.860 176.739 177.584 0.025 0.000 1.123 116 A CA -0.881 51.174 52.037 0.030 0.000 0.861 116 A CB 0.633 19.641 19.000 0.014 0.000 1.272 116 A HN 0.702 nan 8.150 nan 0.000 0.490 117 L N -0.607 120.623 121.223 0.012 0.000 2.365 117 L HA 0.599 4.939 4.340 -0.001 0.000 0.273 117 L C -0.481 176.407 176.870 0.029 0.000 1.000 117 L CA -0.925 53.927 54.840 0.021 0.000 0.819 117 L CB 1.487 43.556 42.059 0.017 0.000 1.284 117 L HN 0.601 nan 8.230 nan 0.000 0.418 118 L N 4.526 125.768 121.223 0.032 0.000 2.623 118 L HA 0.068 4.408 4.340 -0.001 0.000 0.281 118 L C 0.922 177.818 176.870 0.044 0.000 1.150 118 L CA 0.529 55.391 54.840 0.037 0.000 0.965 118 L CB 1.078 43.156 42.059 0.031 0.000 1.303 118 L HN 0.834 nan 8.230 nan 0.000 0.467 119 V N 5.537 125.488 119.914 0.062 0.000 2.307 119 V HA 0.053 4.172 4.120 -0.001 0.000 0.245 119 V C 1.333 177.458 176.094 0.051 0.000 1.045 119 V CA 1.497 63.841 62.300 0.074 0.000 1.024 119 V CB -0.602 31.298 31.823 0.130 0.000 0.651 119 V HN 0.935 nan 8.190 nan 0.000 0.449 120 G N -2.046 106.781 108.800 0.044 0.000 2.559 120 G HA2 0.578 4.538 3.960 -0.001 0.000 0.291 120 G HA3 0.578 4.538 3.960 -0.001 0.000 0.291 120 G C -1.370 173.548 174.900 0.029 0.000 1.424 120 G CA -0.018 45.100 45.100 0.030 0.000 0.786 120 G HN 0.098 nan 8.290 nan 0.000 0.485 121 S N -1.269 114.446 115.700 0.024 0.000 2.732 121 S HA 0.770 5.240 4.470 -0.001 0.000 0.293 121 S C -1.883 172.731 174.600 0.022 0.000 1.159 121 S CA -0.582 57.635 58.200 0.027 0.000 0.847 121 S CB 2.292 65.511 63.200 0.032 0.000 1.169 121 S HN 0.755 nan 8.310 nan 0.000 0.501 122 D N -0.300 120.116 120.400 0.026 0.000 2.616 122 D HA 0.455 5.095 4.640 -0.001 0.000 0.238 122 D C 0.235 176.551 176.300 0.026 0.000 1.354 122 D CA -0.260 53.753 54.000 0.022 0.000 0.970 122 D CB 1.188 42.000 40.800 0.020 0.000 1.369 122 D HN 0.233 nan 8.370 nan 0.000 0.585 123 S N 2.364 118.076 115.700 0.020 0.000 2.402 123 S HA -0.093 4.377 4.470 -0.001 0.000 0.229 123 S C 1.785 176.394 174.600 0.015 0.000 1.021 123 S CA 0.365 58.576 58.200 0.018 0.000 0.974 123 S CB -0.036 63.170 63.200 0.011 0.000 0.800 123 S HN 0.598 nan 8.310 nan 0.000 0.484 124 L N 1.348 122.579 121.223 0.014 0.000 2.291 124 L HA -0.036 4.304 4.340 -0.001 0.000 0.214 124 L C 2.047 178.940 176.870 0.038 0.000 1.120 124 L CA 1.398 56.245 54.840 0.012 0.000 0.799 124 L CB -0.097 41.965 42.059 0.004 0.000 0.925 124 L HN 0.498 nan 8.230 nan 0.000 0.446 125 T N -6.806 107.781 114.554 0.055 0.000 3.058 125 T HA 0.120 4.470 4.350 -0.001 0.000 0.278 125 T C 0.692 175.445 174.700 0.089 0.000 0.974 125 T CA 0.339 62.498 62.100 0.099 0.000 0.893 125 T CB 0.343 69.254 68.868 0.072 0.000 1.138 125 T HN 0.214 nan 8.240 nan 0.000 0.529 126 D N 0.164 120.601 120.400 0.062 0.000 3.079 126 D HA -0.140 4.500 4.640 -0.001 0.000 0.214 126 D C -0.422 175.917 176.300 0.064 0.000 1.145 126 D CA 0.641 54.675 54.000 0.057 0.000 0.958 126 D CB -1.742 39.081 40.800 0.037 0.000 1.117 126 D HN 0.603 nan 8.370 nan 0.000 0.416 127 L N -0.354 120.897 121.223 0.046 0.000 2.379 127 L HA 0.792 5.132 4.340 -0.001 0.000 0.269 127 L C 0.752 177.646 176.870 0.039 0.000 1.084 127 L CA -0.255 54.608 54.840 0.038 0.000 0.802 127 L CB 1.531 43.602 42.059 0.019 0.000 1.175 127 L HN 0.135 nan 8.230 nan 0.000 0.448 128 A N 1.894 124.736 122.820 0.037 0.000 2.515 128 A HA 0.850 5.170 4.320 -0.001 0.000 0.296 128 A C -1.264 176.341 177.584 0.035 0.000 1.094 128 A CA -0.503 51.556 52.037 0.036 0.000 0.718 128 A CB 2.070 21.092 19.000 0.037 0.000 1.307 128 A HN 0.349 nan 8.150 nan 0.000 0.408 129 V N 1.516 121.457 119.914 0.044 0.000 2.531 129 V HA 0.505 4.624 4.120 -0.001 0.000 0.301 129 V C -0.441 175.704 176.094 0.085 0.000 1.034 129 V CA -0.257 62.084 62.300 0.069 0.000 0.865 129 V CB 1.198 33.063 31.823 0.071 0.000 0.995 129 V HN 0.780 nan 8.190 nan 0.000 0.424 130 L N 3.274 124.546 121.223 0.083 0.000 2.313 130 L HA 0.788 5.127 4.340 -0.001 0.000 0.268 130 L C -0.491 176.399 176.870 0.034 0.000 1.010 130 L CA -0.954 53.917 54.840 0.052 0.000 0.814 130 L CB 2.204 44.276 42.059 0.022 0.000 1.304 130 L HN 0.530 nan 8.230 nan 0.000 0.441 131 K N 2.159 122.535 120.400 -0.039 0.000 2.507 131 K HA 0.602 4.922 4.320 -0.001 0.000 0.251 131 K C -1.291 175.212 176.600 -0.162 0.000 0.943 131 K CA -0.340 55.838 56.287 -0.182 0.000 0.794 131 K CB 1.358 33.733 32.500 -0.209 0.000 1.188 131 K HN 0.522 nan 8.250 nan 0.000 0.428 132 I N 0.247 120.675 120.570 -0.237 0.000 2.603 132 I HA 0.563 4.733 4.170 -0.001 0.000 0.300 132 I C -0.410 175.568 176.117 -0.230 0.000 1.017 132 I CA -0.959 60.212 61.300 -0.215 0.000 1.098 132 I CB 2.002 39.761 38.000 -0.401 0.000 1.279 132 I HN 0.374 nan 8.210 nan 0.000 0.437 133 N N 4.541 123.199 118.700 -0.071 0.000 2.892 133 N HA 0.169 4.908 4.740 -0.001 0.000 0.300 133 N C 0.187 175.682 175.510 -0.025 0.000 1.211 133 N CA 0.032 53.071 53.050 -0.017 0.000 1.158 133 N CB 0.433 38.969 38.487 0.083 0.000 1.455 133 N HN 0.809 nan 8.380 nan 0.000 0.524 134 A N 1.131 123.837 122.820 -0.190 0.000 2.572 134 A HA 0.029 4.349 4.320 -0.001 0.000 0.256 134 A C 1.490 179.074 177.584 0.001 0.000 1.041 134 A CA 0.223 52.144 52.037 -0.193 0.000 0.790 134 A CB -0.078 18.811 19.000 -0.185 0.000 0.947 134 A HN 0.598 nan 8.150 nan 0.000 0.518 135 T N 1.325 115.957 114.554 0.129 0.000 4.593 135 T HA 0.374 4.723 4.350 -0.001 0.000 0.269 135 T C 1.411 176.158 174.700 0.077 0.000 0.942 135 T CA 0.472 62.657 62.100 0.142 0.000 1.517 135 T CB -0.541 68.457 68.868 0.216 0.000 2.123 135 T HN 1.112 nan 8.240 nan 0.000 0.377 136 G N 0.497 109.346 108.800 0.081 0.000 3.352 136 G HA2 0.470 4.430 3.960 -0.001 0.000 0.236 136 G HA3 0.470 4.430 3.960 -0.001 0.000 0.236 136 G C 0.679 175.604 174.900 0.042 0.000 1.324 136 G CA -0.040 45.090 45.100 0.049 0.000 1.404 136 G HN 1.396 nan 8.290 nan 0.000 0.542 137 G N -0.930 107.891 108.800 0.034 0.000 2.576 137 G HA2 0.089 4.049 3.960 -0.001 0.000 0.686 137 G HA3 0.089 4.049 3.960 -0.001 0.000 0.686 137 G C -1.035 173.874 174.900 0.014 0.000 1.242 137 G CA -0.953 44.157 45.100 0.017 0.000 0.819 137 G HN 0.650 nan 8.290 nan 0.000 0.655 138 L N 1.330 122.546 121.223 -0.012 0.000 2.466 138 L HA 0.659 4.999 4.340 -0.001 0.000 0.258 138 L C -2.136 174.724 176.870 -0.016 0.000 0.973 138 L CA -1.903 52.922 54.840 -0.026 0.000 0.826 138 L CB 3.012 45.015 42.059 -0.094 0.000 1.372 138 L HN 0.579 nan 8.230 nan 0.000 0.409 139 P HA 0.245 nan 4.420 nan 0.000 0.292 139 P C -0.881 176.411 177.300 -0.013 0.000 1.287 139 P CA -0.252 62.845 63.100 -0.005 0.000 0.800 139 P CB 1.434 33.137 31.700 0.005 0.000 0.945 140 T N 0.515 115.061 114.554 -0.013 0.000 2.945 140 T HA 0.476 4.826 4.350 -0.001 0.000 0.286 140 T C 0.174 174.862 174.700 -0.019 0.000 1.025 140 T CA -0.933 61.158 62.100 -0.015 0.000 1.039 140 T CB 1.008 69.869 68.868 -0.011 0.000 1.068 140 T HN 0.220 nan 8.240 nan 0.000 0.497 141 I N 2.816 123.372 120.570 -0.023 0.000 2.416 141 I HA 0.359 4.529 4.170 -0.001 0.000 0.288 141 I C -2.325 173.762 176.117 -0.051 0.000 1.051 141 I CA -2.294 58.985 61.300 -0.036 0.000 1.375 141 I CB 0.479 38.456 38.000 -0.037 0.000 1.407 141 I HN 0.518 nan 8.210 nan 0.000 0.516 142 P HA 0.208 nan 4.420 nan 0.000 0.265 142 P C -1.029 176.196 177.300 -0.125 0.000 1.193 142 P CA 0.389 63.444 63.100 -0.075 0.000 0.765 142 P CB 0.268 31.926 31.700 -0.069 0.000 0.823 143 I N 2.730 123.224 120.570 -0.126 0.000 2.503 143 I HA 0.205 4.374 4.170 -0.001 0.000 0.282 143 I C -0.135 175.880 176.117 -0.170 0.000 1.059 143 I CA -0.586 60.596 61.300 -0.196 0.000 1.081 143 I CB 1.587 39.516 38.000 -0.118 0.000 1.210 143 I HN 0.215 nan 8.210 nan 0.000 0.450 144 N N 4.986 123.534 118.700 -0.254 0.000 2.558 144 N HA 0.314 5.054 4.740 -0.001 0.000 0.233 144 N C 0.752 176.231 175.510 -0.052 0.000 1.038 144 N CA -0.048 52.923 53.050 -0.130 0.000 0.934 144 N CB 1.777 40.195 38.487 -0.115 0.000 1.175 144 N HN 0.751 nan 8.380 nan 0.000 0.512 145 A N 3.820 126.685 122.820 0.074 0.000 2.070 145 A HA -0.062 4.258 4.320 -0.001 0.000 0.220 145 A C 1.893 179.601 177.584 0.207 0.000 1.159 145 A CA 1.073 53.254 52.037 0.239 0.000 0.656 145 A CB -0.003 19.085 19.000 0.148 0.000 0.800 145 A HN 0.670 nan 8.150 nan 0.000 0.453 146 R N -1.300 119.271 120.500 0.118 0.000 2.334 146 R HA 0.148 4.488 4.340 -0.001 0.000 0.220 146 R C 0.570 176.924 176.300 0.091 0.000 0.917 146 R CA -0.130 56.022 56.100 0.088 0.000 1.073 146 R CB 0.065 30.395 30.300 0.051 0.000 1.056 146 R HN 0.401 nan 8.270 nan 0.000 0.506 147 R N 0.953 121.529 120.500 0.127 0.000 2.312 147 R HA 0.205 4.544 4.340 -0.001 0.000 0.311 147 R C -0.696 175.686 176.300 0.136 0.000 1.004 147 R CA -0.449 55.707 56.100 0.093 0.000 0.902 147 R CB 1.246 31.565 30.300 0.033 0.000 1.073 147 R HN -0.058 nan 8.270 nan 0.000 0.457 148 V N 2.881 122.794 119.914 -0.002 0.000 2.398 148 V HA 0.634 4.753 4.120 -0.001 0.000 0.286 148 V C -2.456 173.460 176.094 -0.297 0.000 1.026 148 V CA -2.569 59.666 62.300 -0.108 0.000 0.868 148 V CB 1.259 32.981 31.823 -0.167 0.000 0.982 148 V HN 0.739 nan 8.190 nan 0.000 0.443 149 P HA 0.322 nan 4.420 nan 0.000 0.268 149 P C -0.805 176.319 177.300 -0.295 0.000 1.205 149 P CA 0.414 63.429 63.100 -0.141 0.000 0.771 149 P CB 0.172 31.870 31.700 -0.005 0.000 0.858 150 H N 1.269 120.362 119.070 0.039 0.000 2.690 150 H HA 0.370 4.925 4.556 -0.001 0.000 0.368 150 H C 0.240 175.579 175.328 0.020 0.000 1.150 150 H CA -0.769 55.295 56.048 0.027 0.000 1.174 150 H CB 1.217 30.993 29.762 0.023 0.000 1.684 150 H HN 0.286 nan 8.280 nan 0.000 0.538 151 I N 1.695 122.365 120.570 0.166 0.000 2.587 151 I HA 0.059 4.229 4.170 -0.001 0.000 0.284 151 I C 1.276 177.435 176.117 0.070 0.000 1.134 151 I CA 1.263 62.616 61.300 0.088 0.000 1.410 151 I CB 0.284 38.324 38.000 0.067 0.000 1.392 151 I HN 1.004 nan 8.210 nan 0.000 0.545 152 G N 4.176 113.005 108.800 0.048 0.000 2.253 152 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.209 152 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.209 152 G C 0.004 174.924 174.900 0.032 0.000 0.997 152 G CA -0.634 44.486 45.100 0.033 0.000 0.640 152 G HN 0.551 nan 8.290 nan 0.000 0.496 153 D N 1.149 121.579 120.400 0.050 0.000 2.493 153 D HA 0.360 5.000 4.640 -0.001 0.000 0.240 153 D C 0.931 177.223 176.300 -0.014 0.000 1.142 153 D CA 0.184 54.206 54.000 0.036 0.000 0.872 153 D CB 1.554 42.384 40.800 0.050 0.000 1.173 153 D HN 0.194 nan 8.370 nan 0.000 0.467 154 V N 3.162 123.051 119.914 -0.041 0.000 2.572 154 V HA 0.219 4.338 4.120 -0.001 0.000 0.291 154 V C 0.601 176.597 176.094 -0.162 0.000 1.039 154 V CA -0.156 62.066 62.300 -0.130 0.000 1.055 154 V CB 1.004 32.707 31.823 -0.201 0.000 0.969 154 V HN 0.375 nan 8.190 nan 0.000 0.482 155 V N 3.923 123.734 119.914 -0.172 0.000 3.040 155 V HA 0.736 4.855 4.120 -0.001 0.000 0.312 155 V C -0.919 175.078 176.094 -0.163 0.000 1.115 155 V CA -1.009 61.205 62.300 -0.143 0.000 0.998 155 V CB 2.229 34.004 31.823 -0.081 0.000 1.042 155 V HN 0.583 nan 8.190 nan 0.000 0.433 156 L N 2.736 123.883 121.223 -0.126 0.000 2.356 156 L HA 0.860 5.200 4.340 -0.001 0.000 0.277 156 L C 0.280 177.114 176.870 -0.060 0.000 0.996 156 L CA -0.809 53.971 54.840 -0.099 0.000 0.822 156 L CB 1.884 43.890 42.059 -0.088 0.000 1.256 156 L HN 0.978 nan 8.230 nan 0.000 0.413 157 A N 5.269 128.062 122.820 -0.046 0.000 2.289 157 A HA 0.744 5.064 4.320 -0.001 0.000 0.298 157 A C -0.409 177.161 177.584 -0.023 0.000 1.208 157 A CA -0.273 51.744 52.037 -0.033 0.000 0.845 157 A CB 0.180 19.163 19.000 -0.028 0.000 1.125 157 A HN 0.668 nan 8.150 nan 0.000 0.517 158 I N 2.718 123.275 120.570 -0.022 0.000 2.389 158 I HA 0.644 4.814 4.170 -0.001 0.000 0.288 158 I C 0.705 176.810 176.117 -0.021 0.000 0.999 158 I CA -0.087 61.203 61.300 -0.016 0.000 1.129 158 I CB 1.894 39.884 38.000 -0.015 0.000 1.288 158 I HN 0.809 nan 8.210 nan 0.000 0.444 159 G N 4.088 112.877 108.800 -0.018 0.000 2.570 159 G HA2 0.185 4.145 3.960 -0.001 0.000 0.310 159 G HA3 0.185 4.145 3.960 -0.001 0.000 0.310 159 G C -1.604 173.278 174.900 -0.030 0.000 1.266 159 G CA -0.480 44.600 45.100 -0.034 0.000 0.825 159 G HN 0.460 nan 8.290 nan 0.000 0.483 160 N N 0.947 119.612 118.700 -0.059 0.000 2.886 160 N HA 0.464 5.204 4.740 -0.001 0.000 0.285 160 N C -2.794 172.682 175.510 -0.056 0.000 1.706 160 N CA -1.533 51.487 53.050 -0.050 0.000 0.904 160 N CB 1.348 39.782 38.487 -0.088 0.000 1.224 160 N HN 0.051 nan 8.380 nan 0.000 0.488 161 P HA 0.030 nan 4.420 nan 0.000 0.262 161 P C -0.627 176.792 177.300 0.199 0.000 1.199 161 P CA 0.419 63.553 63.100 0.056 0.000 0.763 161 P CB -0.138 31.669 31.700 0.178 0.000 0.790 162 Y N 1.806 122.097 120.300 -0.016 0.000 3.491 162 Y HA -0.314 4.235 4.550 -0.000 0.000 0.215 162 Y C 1.264 177.175 175.900 0.018 0.000 1.219 162 Y CA 0.863 58.975 58.100 0.021 0.000 1.485 162 Y CB -2.996 35.490 38.460 0.045 0.000 1.450 162 Y HN 0.489 nan 8.280 nan 0.000 0.603 163 N N -0.692 118.053 118.700 0.075 0.000 2.661 163 N HA -0.265 4.475 4.740 -0.001 0.000 0.249 163 N C 0.610 176.186 175.510 0.112 0.000 1.142 163 N CA 1.355 54.458 53.050 0.088 0.000 0.727 163 N CB -0.769 37.798 38.487 0.133 0.000 1.099 163 N HN 0.729 nan 8.380 nan 0.000 0.558 164 L N -1.398 119.896 121.223 0.118 0.000 2.551 164 L HA 0.167 4.507 4.340 -0.001 0.000 0.228 164 L C 1.431 178.343 176.870 0.070 0.000 1.153 164 L CA 0.594 55.490 54.840 0.092 0.000 0.851 164 L CB -0.816 41.297 42.059 0.090 0.000 0.959 164 L HN 0.486 nan 8.230 nan 0.000 0.451 165 G N -0.110 108.731 108.800 0.068 0.000 2.539 165 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.686 165 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.686 165 G C -0.658 174.267 174.900 0.040 0.000 1.258 165 G CA -0.841 44.292 45.100 0.056 0.000 0.846 165 G HN 0.082 nan 8.290 nan 0.000 0.647 166 Q N -0.049 119.770 119.800 0.032 0.000 2.398 166 Q HA 0.331 4.670 4.340 -0.001 0.000 0.329 166 Q C 0.043 176.057 176.000 0.024 0.000 1.079 166 Q CA 1.237 57.052 55.803 0.021 0.000 1.041 166 Q CB 0.122 28.871 28.738 0.019 0.000 1.084 166 Q HN 0.603 nan 8.270 nan 0.000 0.386 167 T N 4.931 119.497 114.554 0.021 0.000 2.893 167 T HA 0.568 4.918 4.350 -0.001 0.000 0.291 167 T C -0.774 173.937 174.700 0.018 0.000 1.028 167 T CA -0.665 61.451 62.100 0.025 0.000 0.995 167 T CB 0.863 69.753 68.868 0.037 0.000 1.051 167 T HN 0.413 nan 8.240 nan 0.000 0.470 168 I N 3.602 124.184 120.570 0.020 0.000 2.406 168 I HA 0.451 4.620 4.170 -0.001 0.000 0.290 168 I C 0.517 176.643 176.117 0.016 0.000 0.999 168 I CA -0.764 60.545 61.300 0.016 0.000 1.124 168 I CB 1.190 39.204 38.000 0.024 0.000 1.289 168 I HN 0.745 nan 8.210 nan 0.000 0.441 169 T N 2.733 117.289 114.554 0.003 0.000 2.887 169 T HA 0.561 4.911 4.350 -0.001 0.000 0.288 169 T C -0.514 174.170 174.700 -0.027 0.000 1.021 169 T CA -0.800 61.300 62.100 -0.001 0.000 1.000 169 T CB 2.950 71.819 68.868 0.002 0.000 1.034 169 T HN 0.528 nan 8.240 nan 0.000 0.467 170 Q N 0.867 120.649 119.800 -0.030 0.000 2.309 170 Q HA 0.718 5.058 4.340 -0.001 0.000 0.264 170 Q C -0.421 175.537 176.000 -0.069 0.000 1.008 170 Q CA -0.454 55.301 55.803 -0.080 0.000 0.853 170 Q CB 1.624 30.320 28.738 -0.069 0.000 1.314 170 Q HN 1.178 nan 8.270 nan 0.000 0.448 171 G N 2.300 111.040 108.800 -0.101 0.000 2.578 171 G HA2 0.591 4.551 3.960 -0.001 0.000 0.302 171 G HA3 0.591 4.551 3.960 -0.001 0.000 0.302 171 G C -1.246 173.604 174.900 -0.083 0.000 1.243 171 G CA -0.184 44.873 45.100 -0.071 0.000 0.843 171 G HN 0.762 nan 8.290 nan 0.000 0.486 172 I N -2.511 118.025 120.570 -0.057 0.000 3.191 172 I HA 0.671 4.841 4.170 -0.001 0.000 0.313 172 I C -0.999 175.099 176.117 -0.030 0.000 1.193 172 I CA -1.452 59.822 61.300 -0.044 0.000 0.968 172 I CB 2.329 40.315 38.000 -0.023 0.000 1.262 172 I HN 0.420 nan 8.210 nan 0.000 0.456 173 I N 2.722 123.285 120.570 -0.012 0.000 2.436 173 I HA 0.095 4.265 4.170 -0.001 0.000 0.289 173 I C 0.944 177.065 176.117 0.008 0.000 1.083 173 I CA 0.324 61.625 61.300 0.001 0.000 1.372 173 I CB 1.357 39.370 38.000 0.022 0.000 1.408 173 I HN 0.671 nan 8.210 nan 0.000 0.516 174 S N 4.898 120.596 115.700 -0.002 0.000 2.446 174 S HA 0.254 4.723 4.470 -0.001 0.000 0.225 174 S C 0.553 175.166 174.600 0.023 0.000 1.016 174 S CA 0.354 58.555 58.200 0.001 0.000 0.943 174 S CB 0.215 63.401 63.200 -0.023 0.000 0.786 174 S HN 0.799 nan 8.310 nan 0.000 0.508 175 A N 0.847 123.691 122.820 0.039 0.000 2.599 175 A HA 0.574 4.894 4.320 -0.001 0.000 0.294 175 A C -0.804 176.824 177.584 0.072 0.000 1.055 175 A CA -0.767 51.305 52.037 0.058 0.000 0.683 175 A CB 0.795 19.837 19.000 0.071 0.000 1.278 175 A HN 0.151 nan 8.150 nan 0.000 0.412 176 T N -0.017 114.578 114.554 0.068 0.000 3.060 176 T HA 0.675 5.025 4.350 -0.001 0.000 0.367 176 T C 0.590 175.329 174.700 0.066 0.000 1.229 176 T CA 0.302 62.441 62.100 0.065 0.000 1.104 176 T CB 0.245 69.140 68.868 0.046 0.000 1.083 176 T HN 2.658 nan 8.240 nan 0.000 0.524 177 G N 2.729 111.586 108.800 0.095 0.000 2.888 177 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.441 177 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.441 177 G C -0.948 173.979 174.900 0.045 0.000 1.461 177 G CA -1.054 44.091 45.100 0.075 0.000 0.897 177 G HN 0.873 nan 8.290 nan 0.000 0.547 178 R N -1.103 119.404 120.500 0.011 0.000 2.740 178 R HA 0.614 4.954 4.340 -0.001 0.000 0.273 178 R C -0.480 175.807 176.300 -0.021 0.000 0.998 178 R CA -0.930 55.166 56.100 -0.006 0.000 0.900 178 R CB 1.676 31.961 30.300 -0.024 0.000 1.223 178 R HN 0.566 nan 8.270 nan 0.000 0.466 179 I N 1.108 121.667 120.570 -0.018 0.000 2.377 179 I HA 0.479 4.648 4.170 -0.001 0.000 0.293 179 I C 0.589 176.689 176.117 -0.029 0.000 0.987 179 I CA 0.192 61.479 61.300 -0.022 0.000 1.185 179 I CB 1.805 39.797 38.000 -0.013 0.000 1.341 179 I HN 0.802 nan 8.210 nan 0.000 0.455 180 G N 5.651 114.429 108.800 -0.036 0.000 2.712 180 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.686 180 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.686 180 G C -0.770 174.097 174.900 -0.054 0.000 1.321 180 G CA -1.085 43.991 45.100 -0.039 0.000 0.813 180 G HN 0.547 nan 8.290 nan 0.000 0.599 181 L N 1.416 122.606 121.223 -0.054 0.000 2.453 181 L HA 0.424 4.764 4.340 -0.001 0.000 0.272 181 L C 0.839 177.667 176.870 -0.070 0.000 1.182 181 L CA 0.200 55.000 54.840 -0.068 0.000 0.858 181 L CB 0.579 42.603 42.059 -0.058 0.000 1.120 181 L HN 0.986 nan 8.230 nan 0.000 0.474 182 N N 1.215 119.860 118.700 -0.092 0.000 2.825 182 N HA 0.417 5.157 4.740 -0.001 0.000 0.253 182 N C -2.467 172.970 175.510 -0.122 0.000 1.426 182 N CA -1.387 51.606 53.050 -0.095 0.000 0.851 182 N CB 1.047 39.477 38.487 -0.094 0.000 1.470 182 N HN 0.049 nan 8.380 nan 0.000 0.517 183 P HA -0.194 nan 4.420 nan 0.000 0.219 183 P C 0.872 178.056 177.300 -0.193 0.000 1.144 183 P CA 1.772 64.790 63.100 -0.136 0.000 0.806 183 P CB -0.047 31.564 31.700 -0.149 0.000 0.771 184 T N -5.746 108.649 114.554 -0.265 0.000 3.081 184 T HA 0.215 4.564 4.350 -0.001 0.000 0.255 184 T C 1.700 176.186 174.700 -0.356 0.000 1.113 184 T CA 0.671 62.538 62.100 -0.387 0.000 1.082 184 T CB -0.873 67.647 68.868 -0.581 0.000 0.939 184 T HN 0.222 nan 8.240 nan 0.000 0.506 185 G N 1.095 109.733 108.800 -0.269 0.000 2.196 185 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.268 185 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.268 185 G C 0.166 174.879 174.900 -0.311 0.000 0.975 185 G CA 0.436 45.392 45.100 -0.241 0.000 0.648 185 G HN 0.751 nan 8.290 nan 0.000 0.538 186 R N -1.009 119.236 120.500 -0.425 0.000 2.832 186 R HA 0.730 5.070 4.340 -0.001 0.000 0.271 186 R C 1.029 177.130 176.300 -0.331 0.000 0.996 186 R CA -0.594 55.188 56.100 -0.529 0.000 0.977 186 R CB 0.947 30.555 30.300 -1.154 0.000 1.168 186 R HN 0.084 nan 8.270 nan 0.000 0.482 187 Q N 0.384 120.040 119.800 -0.240 0.000 2.322 187 Q HA 0.086 4.425 4.340 -0.001 0.000 0.250 187 Q C -0.105 175.871 176.000 -0.040 0.000 0.853 187 Q CA 0.392 56.125 55.803 -0.116 0.000 0.951 187 Q CB 0.459 29.145 28.738 -0.085 0.000 1.114 187 Q HN 0.610 nan 8.270 nan 0.000 0.523 188 N N -0.537 118.163 118.700 -0.000 0.000 2.328 188 N HA 0.112 4.851 4.740 -0.001 0.000 0.247 188 N C -0.823 174.889 175.510 0.337 0.000 1.165 188 N CA -0.181 52.941 53.050 0.121 0.000 0.873 188 N CB -0.032 38.512 38.487 0.095 0.000 1.125 188 N HN -0.192 nan 8.380 nan 0.000 0.513 189 F N 0.742 120.683 119.950 -0.015 0.000 2.385 189 F HA 0.453 4.980 4.527 -0.001 0.000 0.336 189 F C 0.723 176.574 175.800 0.085 0.000 1.100 189 F CA -1.770 56.247 58.000 0.028 0.000 1.116 189 F CB 0.984 39.987 39.000 0.005 0.000 1.166 189 F HN -0.061 nan 8.300 nan 0.000 0.511 190 L N 3.199 124.536 121.223 0.190 0.000 2.290 190 L HA 0.313 4.653 4.340 -0.001 0.000 0.284 190 L C 0.025 177.003 176.870 0.181 0.000 1.078 190 L CA -0.304 54.616 54.840 0.133 0.000 0.815 190 L CB 1.051 43.138 42.059 0.046 0.000 1.162 190 L HN 0.564 nan 8.230 nan 0.000 0.435 191 Q N 2.101 121.984 119.800 0.138 0.000 2.274 191 Q HA 0.482 4.822 4.340 -0.001 0.000 0.260 191 Q C -0.881 175.084 176.000 -0.058 0.000 0.974 191 Q CA -0.307 55.507 55.803 0.018 0.000 0.876 191 Q CB 2.181 30.951 28.738 0.053 0.000 1.297 191 Q HN 0.612 nan 8.270 nan 0.000 0.446 192 T N 0.483 114.952 114.554 -0.142 0.000 2.883 192 T HA 0.205 4.555 4.350 -0.001 0.000 0.301 192 T C -0.786 173.844 174.700 -0.117 0.000 1.158 192 T CA -0.588 61.454 62.100 -0.097 0.000 1.007 192 T CB 1.079 69.904 68.868 -0.072 0.000 1.186 192 T HN 0.769 nan 8.240 nan 0.000 0.499 193 D N 1.272 121.627 120.400 -0.076 0.000 2.368 193 D HA 0.259 4.899 4.640 -0.001 0.000 0.218 193 D C 0.644 176.915 176.300 -0.047 0.000 1.112 193 D CA -0.334 53.629 54.000 -0.061 0.000 0.834 193 D CB -0.042 40.734 40.800 -0.039 0.000 0.953 193 D HN 0.590 nan 8.370 nan 0.000 0.505 194 A N 0.633 123.421 122.820 -0.053 0.000 2.454 194 A HA 0.309 4.629 4.320 -0.001 0.000 0.260 194 A C 0.596 178.163 177.584 -0.029 0.000 1.106 194 A CA -0.315 51.697 52.037 -0.042 0.000 0.780 194 A CB 0.190 19.161 19.000 -0.050 0.000 1.044 194 A HN 0.141 nan 8.150 nan 0.000 0.498 195 S N 2.084 117.777 115.700 -0.011 0.000 2.596 195 S HA 0.155 4.624 4.470 -0.001 0.000 0.298 195 S C 0.109 174.717 174.600 0.013 0.000 1.255 195 S CA 0.360 58.564 58.200 0.008 0.000 1.083 195 S CB -0.399 62.815 63.200 0.023 0.000 0.837 195 S HN 0.450 nan 8.310 nan 0.000 0.499 196 I N 4.680 125.260 120.570 0.017 0.000 2.465 196 I HA 0.457 4.626 4.170 -0.001 0.000 0.291 196 I C 0.296 176.442 176.117 0.049 0.000 1.014 196 I CA -0.558 60.755 61.300 0.022 0.000 1.093 196 I CB 1.590 39.597 38.000 0.011 0.000 1.267 196 I HN 0.537 nan 8.210 nan 0.000 0.431 197 N N 2.247 120.972 118.700 0.043 0.000 2.629 197 N HA 0.195 4.934 4.740 -0.001 0.000 0.279 197 N C -0.722 174.755 175.510 -0.056 0.000 1.344 197 N CA -0.724 52.355 53.050 0.048 0.000 0.789 197 N CB 1.273 39.859 38.487 0.166 0.000 1.508 197 N HN 0.500 nan 8.380 nan 0.000 0.516 198 H N -0.170 118.734 119.070 -0.277 0.000 3.342 198 H HA 0.259 4.815 4.556 -0.001 0.000 0.237 198 H C 0.944 176.047 175.328 -0.375 0.000 1.044 198 H CA 1.632 57.488 56.048 -0.321 0.000 1.436 198 H CB -0.726 28.795 29.762 -0.401 0.000 1.569 198 H HN 0.838 nan 8.280 nan 0.000 0.507 199 G N 3.687 112.203 108.800 -0.472 0.000 2.935 199 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.213 199 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.213 199 G C 0.930 175.696 174.900 -0.223 0.000 0.984 199 G CA 0.068 44.920 45.100 -0.414 0.000 0.790 199 G HN 0.565 nan 8.290 nan 0.000 0.538 200 N N 0.929 119.545 118.700 -0.140 0.000 2.373 200 N HA 0.242 4.982 4.740 -0.001 0.000 0.181 200 N C 0.815 176.291 175.510 -0.057 0.000 1.082 200 N CA 0.513 53.517 53.050 -0.077 0.000 0.885 200 N CB 0.460 38.926 38.487 -0.035 0.000 0.977 200 N HN 0.222 nan 8.380 nan 0.000 0.462 201 S N 0.160 115.827 115.700 -0.055 0.000 2.596 201 S HA 0.280 4.750 4.470 -0.001 0.000 0.298 201 S C 1.431 176.014 174.600 -0.029 0.000 1.255 201 S CA 0.767 58.968 58.200 0.002 0.000 1.083 201 S CB 0.008 63.226 63.200 0.030 0.000 0.837 201 S HN 0.615 nan 8.310 nan 0.000 0.499 202 G N 2.633 111.432 108.800 -0.001 0.000 2.175 202 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.244 202 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.244 202 G C 0.427 175.310 174.900 -0.028 0.000 0.982 202 G CA -0.151 44.940 45.100 -0.016 0.000 0.641 202 G HN 1.086 nan 8.290 nan 0.000 0.527 203 G N -0.076 108.704 108.800 -0.033 0.000 2.588 203 G HA2 0.737 4.697 3.960 -0.001 0.000 0.278 203 G HA3 0.737 4.697 3.960 -0.001 0.000 0.278 203 G C 0.373 175.258 174.900 -0.025 0.000 1.307 203 G CA 0.450 45.530 45.100 -0.034 0.000 1.016 203 G HN 1.525 nan 8.290 nan 0.000 0.503 204 A N -1.199 121.606 122.820 -0.026 0.000 2.306 204 A HA 0.681 5.000 4.320 -0.001 0.000 0.330 204 A C -0.954 176.613 177.584 -0.029 0.000 1.146 204 A CA -0.496 51.526 52.037 -0.026 0.000 0.827 204 A CB 1.528 20.511 19.000 -0.029 0.000 1.178 204 A HN 0.885 nan 8.150 nan 0.000 0.490 205 L N 2.760 123.966 121.223 -0.029 0.000 2.343 205 L HA 0.664 5.004 4.340 -0.001 0.000 0.278 205 L C -0.498 176.347 176.870 -0.042 0.000 0.996 205 L CA -0.354 54.465 54.840 -0.034 0.000 0.831 205 L CB 1.631 43.675 42.059 -0.025 0.000 1.232 205 L HN 0.810 nan 8.230 nan 0.000 0.413 206 V N 2.038 121.919 119.914 -0.055 0.000 3.001 206 V HA 0.753 4.872 4.120 -0.001 0.000 0.314 206 V C -0.321 175.730 176.094 -0.072 0.000 1.099 206 V CA -0.773 61.486 62.300 -0.068 0.000 0.989 206 V CB 1.773 33.557 31.823 -0.064 0.000 1.040 206 V HN 0.879 nan 8.190 nan 0.000 0.434 207 N N 1.496 120.154 118.700 -0.070 0.000 2.366 207 N HA 0.219 4.959 4.740 -0.001 0.000 0.277 207 N C 1.241 176.721 175.510 -0.050 0.000 1.275 207 N CA 0.066 53.079 53.050 -0.062 0.000 0.964 207 N CB 0.136 38.599 38.487 -0.040 0.000 1.167 207 N HN 0.964 nan 8.380 nan 0.000 0.568 208 S N -1.295 114.389 115.700 -0.026 0.000 2.469 208 S HA -0.055 4.414 4.470 -0.001 0.000 0.238 208 S C 1.358 176.001 174.600 0.071 0.000 0.998 208 S CA 0.495 58.732 58.200 0.060 0.000 0.957 208 S CB -0.754 62.540 63.200 0.157 0.000 0.764 208 S HN 0.526 nan 8.310 nan 0.000 0.514 209 L N 0.548 121.786 121.223 0.025 0.000 2.592 209 L HA 0.374 4.714 4.340 -0.001 0.000 0.227 209 L C 1.926 178.792 176.870 -0.007 0.000 1.127 209 L CA 0.320 55.168 54.840 0.013 0.000 0.884 209 L CB -0.617 41.441 42.059 -0.001 0.000 1.065 209 L HN 0.559 nan 8.230 nan 0.000 0.457 210 G N 0.235 109.026 108.800 -0.016 0.000 2.176 210 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.253 210 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.253 210 G C 0.108 174.969 174.900 -0.066 0.000 0.979 210 G CA -0.210 44.872 45.100 -0.031 0.000 0.641 210 G HN 0.464 nan 8.290 nan 0.000 0.530 211 E N 0.329 120.475 120.200 -0.089 0.000 2.360 211 E HA 0.485 4.834 4.350 -0.001 0.000 0.269 211 E C 0.767 177.247 176.600 -0.200 0.000 1.022 211 E CA -0.710 55.596 56.400 -0.156 0.000 0.887 211 E CB 1.476 31.075 29.700 -0.169 0.000 0.990 211 E HN 0.278 nan 8.360 nan 0.000 0.426 215 I N 2.012 122.568 120.570 -0.022 0.000 2.339 215 I HA 0.299 4.469 4.170 -0.001 0.000 0.290 215 I C -0.223 175.862 176.117 -0.053 0.000 0.994 215 I CA -1.193 60.089 61.300 -0.031 0.000 1.191 215 I CB 1.049 39.033 38.000 -0.028 0.000 1.343 215 I HN 0.348 nan 8.210 nan 0.000 0.458 216 N N 4.778 123.460 118.700 -0.031 0.000 2.454 216 N HA 0.201 4.941 4.740 -0.001 0.000 0.254 216 N C 0.466 175.980 175.510 0.005 0.000 1.228 216 N CA 0.362 53.401 53.050 -0.018 0.000 0.900 216 N CB 1.343 39.824 38.487 -0.011 0.000 1.089 216 N HN 0.567 nan 8.380 nan 0.000 0.449 217 T N 0.873 115.448 114.554 0.034 0.000 2.482 217 T HA 0.466 4.816 4.350 -0.001 0.000 0.211 217 T C 0.696 175.477 174.700 0.136 0.000 0.922 217 T CA -0.517 61.633 62.100 0.084 0.000 1.141 217 T CB 0.207 69.106 68.868 0.051 0.000 2.503 217 T HN 0.167 nan 8.240 nan 0.000 0.487 218 L N 1.360 122.684 121.223 0.168 0.000 2.365 218 L HA 0.666 5.006 4.340 -0.001 0.000 0.267 218 L C -0.020 176.996 176.870 0.244 0.000 1.033 218 L CA -0.861 54.095 54.840 0.193 0.000 0.802 218 L CB 1.525 43.694 42.059 0.184 0.000 1.267 218 L HN 0.671 nan 8.230 nan 0.000 0.457 219 S N -0.264 115.562 115.700 0.210 0.000 2.503 219 S HA 0.483 4.952 4.470 -0.001 0.000 0.301 219 S C -0.543 174.236 174.600 0.299 0.000 1.087 219 S CA -0.691 57.638 58.200 0.215 0.000 1.042 219 S CB 1.519 64.773 63.200 0.091 0.000 1.043 219 S HN 0.329 nan 8.310 nan 0.000 0.489 220 F N 2.198 122.264 119.950 0.193 0.000 2.647 220 F HA 0.086 4.613 4.527 -0.000 0.000 0.363 220 F C 0.679 176.540 175.800 0.102 0.000 1.130 220 F CA 0.386 58.501 58.000 0.190 0.000 1.351 220 F CB 0.263 39.384 39.000 0.201 0.000 1.026 220 F HN 0.789 nan 8.300 nan 0.000 0.607 221 D N 2.988 123.108 120.400 -0.466 0.000 2.567 221 D HA 0.021 4.661 4.640 -0.001 0.000 0.268 221 D C 0.167 176.122 176.300 -0.574 0.000 1.448 221 D CA -0.154 53.592 54.000 -0.422 0.000 0.811 221 D CB 0.275 40.990 40.800 -0.141 0.000 1.192 221 D HN 0.480 nan 8.370 nan 0.000 0.488 227 E N 0.311 120.482 120.200 -0.049 0.000 2.392 227 E HA 0.466 4.815 4.350 -0.001 0.000 0.259 227 E C 0.425 176.968 176.600 -0.095 0.000 1.108 227 E CA -0.060 56.313 56.400 -0.044 0.000 0.916 227 E CB 1.124 30.820 29.700 -0.005 0.000 0.989 227 E HN 0.056 nan 8.360 nan 0.000 0.432 228 T N 3.371 117.886 114.554 -0.064 0.000 3.016 228 T HA 0.277 4.627 4.350 -0.001 0.000 0.335 228 T C -2.288 172.382 174.700 -0.051 0.000 1.176 228 T CA -2.103 59.951 62.100 -0.076 0.000 0.987 228 T CB -0.108 68.736 68.868 -0.040 0.000 1.073 228 T HN 0.220 nan 8.240 nan 0.000 0.547 229 P HA 0.173 nan 4.420 nan 0.000 0.265 229 P C -0.520 176.804 177.300 0.040 0.000 1.193 229 P CA -0.040 63.077 63.100 0.028 0.000 0.765 229 P CB 0.765 32.520 31.700 0.093 0.000 0.823 230 E N 1.278 121.511 120.200 0.056 0.000 2.187 230 E HA 0.437 4.786 4.350 -0.001 0.000 0.268 230 E C 0.451 177.070 176.600 0.031 0.000 0.896 230 E CA -0.678 55.744 56.400 0.036 0.000 0.766 230 E CB 0.652 30.367 29.700 0.026 0.000 1.142 230 E HN 0.722 nan 8.360 nan 0.000 0.408 231 G N 4.576 113.384 108.800 0.014 0.000 2.273 231 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.280 231 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.280 231 G C -0.094 174.782 174.900 -0.040 0.000 1.047 231 G CA 0.499 45.593 45.100 -0.010 0.000 0.869 231 G HN 0.507 nan 8.290 nan 0.000 0.502 232 I N 0.826 121.370 120.570 -0.044 0.000 2.466 232 I HA 0.577 4.747 4.170 -0.001 0.000 0.279 232 I C 0.683 176.626 176.117 -0.289 0.000 1.033 232 I CA -0.367 60.843 61.300 -0.150 0.000 1.123 232 I CB 1.564 39.552 38.000 -0.020 0.000 1.237 232 I HN 0.214 nan 8.210 nan 0.000 0.460 233 G N 4.993 113.529 108.800 -0.441 0.000 2.563 233 G HA2 0.784 4.743 3.960 -0.001 0.000 0.302 233 G HA3 0.784 4.743 3.960 -0.001 0.000 0.302 233 G C -1.391 173.111 174.900 -0.662 0.000 1.301 233 G CA -0.343 44.499 45.100 -0.431 0.000 0.965 233 G HN 0.232 nan 8.290 nan 0.000 0.480 234 F N 0.005 119.982 119.950 0.044 0.000 2.556 234 F HA 0.850 5.377 4.527 -0.001 0.000 0.327 234 F C 0.512 176.262 175.800 -0.084 0.000 1.059 234 F CA -0.738 57.273 58.000 0.019 0.000 0.953 234 F CB 2.709 41.779 39.000 0.116 0.000 1.227 234 F HN 0.714 nan 8.300 nan 0.000 0.478 235 A N 1.633 124.459 122.820 0.009 0.000 2.566 235 A HA 0.701 5.021 4.320 -0.001 0.000 0.297 235 A C -1.540 175.822 177.584 -0.369 0.000 1.059 235 A CA -0.694 51.250 52.037 -0.154 0.000 0.691 235 A CB 1.054 20.015 19.000 -0.065 0.000 1.282 235 A HN 0.522 nan 8.150 nan 0.000 0.401 236 I N 1.841 122.164 120.570 -0.412 0.000 2.471 236 I HA 0.259 4.429 4.170 -0.001 0.000 0.286 236 I C -2.286 173.728 176.117 -0.171 0.000 1.079 236 I CA -2.143 58.902 61.300 -0.425 0.000 1.398 236 I CB 0.252 38.075 38.000 -0.295 0.000 1.403 236 I HN 0.276 nan 8.210 nan 0.000 0.530 237 P HA -0.052 nan 4.420 nan 0.000 0.265 237 P C 0.800 178.056 177.300 -0.074 0.000 1.187 237 P CA 0.055 63.105 63.100 -0.083 0.000 0.766 237 P CB 0.251 31.880 31.700 -0.119 0.000 0.820 238 F N 2.714 122.634 119.950 -0.051 0.000 2.216 238 F HA -0.219 4.308 4.527 -0.001 0.000 0.300 238 F C 1.552 177.332 175.800 -0.035 0.000 1.085 238 F CA 1.214 59.187 58.000 -0.044 0.000 1.326 238 F CB -1.355 37.621 39.000 -0.041 0.000 1.027 238 F HN 0.173 nan 8.300 nan 0.000 0.497 239 Q N 1.539 120.804 119.800 -0.891 0.000 2.020 239 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 239 Q C 2.403 178.270 176.000 -0.222 0.000 0.982 239 Q CA 1.979 57.436 55.803 -0.577 0.000 0.838 239 Q CB -1.033 27.336 28.738 -0.615 0.000 0.899 239 Q HN 0.650 nan 8.270 nan 0.000 0.423 240 L N 0.082 121.190 121.223 -0.191 0.000 2.042 240 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 240 L C 2.136 178.975 176.870 -0.051 0.000 1.076 240 L CA 1.479 56.264 54.840 -0.092 0.000 0.749 240 L CB -0.429 41.594 42.059 -0.061 0.000 0.893 240 L HN 0.333 nan 8.230 nan 0.000 0.432 241 A N -1.162 121.636 122.820 -0.036 0.000 1.933 241 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 241 A C 2.221 179.808 177.584 0.005 0.000 1.175 241 A CA 2.238 54.273 52.037 -0.003 0.000 0.628 241 A CB -0.956 18.059 19.000 0.025 0.000 0.814 241 A HN 0.495 nan 8.150 nan 0.000 0.444 242 T N -0.002 114.563 114.554 0.017 0.000 2.777 242 T HA -0.103 4.247 4.350 -0.001 0.000 0.266 242 T C 1.905 176.595 174.700 -0.016 0.000 1.040 242 T CA 1.714 63.825 62.100 0.017 0.000 1.141 242 T CB -0.177 68.723 68.868 0.053 0.000 0.868 242 T HN 0.595 nan 8.240 nan 0.000 0.444 243 K N 0.335 120.719 120.400 -0.027 0.000 2.026 243 K HA -0.002 4.317 4.320 -0.001 0.000 0.208 243 K C 1.085 177.666 176.600 -0.032 0.000 1.048 243 K CA 0.677 56.945 56.287 -0.033 0.000 0.929 243 K CB -0.193 32.284 32.500 -0.038 0.000 0.713 243 K HN 0.221 nan 8.250 nan 0.000 0.439 247 K N 1.449 121.809 120.400 -0.067 0.000 2.103 247 K HA 0.152 4.471 4.320 -0.001 0.000 0.204 247 K C 2.085 178.657 176.600 -0.047 0.000 1.052 247 K CA 0.655 56.913 56.287 -0.048 0.000 0.945 247 K CB 0.154 32.634 32.500 -0.033 0.000 0.722 247 K HN 0.000 nan 8.250 nan 0.000 0.443 248 L N 0.854 122.048 121.223 -0.050 0.000 2.291 248 L HA -0.083 4.257 4.340 -0.001 0.000 0.214 248 L C 2.067 178.907 176.870 -0.050 0.000 1.120 248 L CA 0.587 55.406 54.840 -0.036 0.000 0.799 248 L CB -0.179 41.867 42.059 -0.022 0.000 0.925 248 L HN 0.247 nan 8.230 nan 0.000 0.446 249 I N -0.715 119.791 120.570 -0.106 0.000 2.235 249 I HA -0.202 3.968 4.170 -0.001 0.000 0.241 249 I C 2.675 178.747 176.117 -0.075 0.000 1.085 249 I CA 0.897 62.108 61.300 -0.148 0.000 1.378 249 I CB -0.229 37.566 38.000 -0.341 0.000 1.076 249 I HN 0.162 nan 8.210 nan 0.000 0.415 250 R N 0.925 121.382 120.500 -0.071 0.000 2.096 250 R HA -0.098 4.242 4.340 -0.001 0.000 0.229 250 R C 0.797 177.085 176.300 -0.021 0.000 1.134 250 R CA 1.166 57.242 56.100 -0.040 0.000 0.917 250 R CB -0.551 29.727 30.300 -0.038 0.000 0.832 250 R HN 0.382 nan 8.270 nan 0.000 0.430 251 D N -0.529 119.859 120.400 -0.021 0.000 2.403 251 D HA 0.151 4.791 4.640 -0.001 0.000 0.278 251 D C 0.629 176.927 176.300 -0.004 0.000 1.230 251 D CA 0.024 54.018 54.000 -0.010 0.000 1.062 251 D CB -0.154 40.639 40.800 -0.011 0.000 1.119 251 D HN 0.189 nan 8.370 nan 0.000 0.557 252 G N 0.000 108.800 108.800 0.001 0.000 5.446 252 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 252 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 252 G CA 0.000 45.104 45.100 0.007 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925