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 1ph4_1_A DATA FIRST_RESID 36 DATA SEQUENCE YEYVELAKAS LTSAQPQHFY AVVIDATFPY KTNQERYICS LKIVDPTLYL DATA SEQUENCE KQQKGAGDAS DYATLVLYAK RFEDLPIIHR AGDIIRVHRA TLRLYNGQRQ DATA SEQUENCE FNANVFYSSS WALFSTDKRS VTQEINNQDA VSDTTPFSFS SKHATIEKNE DATA SEQUENCE ISILQNLRKW ANQYFSSYSV ISSDMYTALN KAQAQKGDFD VVAKILQVHE DATA SEQUENCE LDEYTNELKL KDASGQVFYT LSLKLKFPHV RTGEVVRIRS ATYDETSTQK DATA SEQUENCE KVLILSHYSN IITFIQSSKL AKELRAKIQD DHSVEVASLK KNVSLNAVVL DATA SEQUENCE TEVDKKHAAL PSTSLQDLFH HADSDKELQA QDTFRTQFYV TKIEPSDVKE DATA SEQUENCE WVKGYDRKTK KSSSLKGASG KGDNIFQVQF LVKDASTQLN NNTYRVLLYT DATA SEQUENCE QDGLGANFFN VKADNLHKNA DARKKLEDSA ELLTKFNSYV DAVVERRNGF DATA SEQUENCE YLIKDTKLIY 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 36 Y HA 0.000 nan 4.550 nan 0.000 0.201 36 Y C 0.000 175.623 175.900 -0.462 0.000 1.272 36 Y CA 0.000 57.794 58.100 -0.510 0.000 1.940 36 Y CB 0.000 37.991 38.460 -0.781 0.000 1.050 37 E N 2.349 122.416 120.200 -0.222 0.000 2.134 37 E HA 0.448 4.801 4.350 0.006 0.000 0.278 37 E C -1.723 174.794 176.600 -0.139 0.000 0.959 37 E CA -0.607 55.727 56.400 -0.111 0.000 0.783 37 E CB 0.679 30.374 29.700 -0.008 0.000 1.095 37 E HN 0.383 nan 8.360 nan 0.000 0.399 38 Y N 1.914 122.344 120.300 0.217 0.000 2.320 38 Y HA 0.451 5.003 4.550 0.004 0.000 0.334 38 Y C 0.108 176.119 175.900 0.186 0.000 1.055 38 Y CA -0.788 57.463 58.100 0.251 0.000 1.143 38 Y CB 1.418 40.047 38.460 0.281 0.000 1.193 38 Y HN 0.237 nan 8.280 nan 0.000 0.477 39 V N 4.147 124.264 119.914 0.337 0.000 2.667 39 V HA 0.367 4.491 4.120 0.006 0.000 0.308 39 V C -0.491 175.720 176.094 0.195 0.000 1.048 39 V CA -0.813 61.620 62.300 0.221 0.000 0.928 39 V CB 1.691 33.623 31.823 0.181 0.000 1.004 39 V HN 0.830 nan 8.190 nan 0.000 0.444 40 E N 4.439 124.701 120.200 0.103 0.000 2.366 40 E HA 0.211 4.564 4.350 0.006 0.000 0.266 40 E C 0.935 177.543 176.600 0.014 0.000 1.051 40 E CA -0.265 56.152 56.400 0.028 0.000 0.884 40 E CB 1.184 30.875 29.700 -0.014 0.000 1.006 40 E HN 0.614 nan 8.360 nan 0.000 0.417 41 L N 1.605 122.783 121.223 -0.074 0.000 1.997 41 L HA -0.314 4.029 4.340 0.006 0.000 0.216 41 L C 2.225 179.147 176.870 0.087 0.000 1.074 41 L CA 1.776 56.593 54.840 -0.039 0.000 0.763 41 L CB -0.641 41.344 42.059 -0.124 0.000 0.890 41 L HN 0.659 nan 8.230 nan 0.000 0.434 42 A N -0.473 122.364 122.820 0.028 0.000 2.119 42 A HA -0.122 4.201 4.320 0.006 0.000 0.217 42 A C 2.146 179.747 177.584 0.029 0.000 1.153 42 A CA 1.166 53.217 52.037 0.024 0.000 0.692 42 A CB -0.218 18.783 19.000 0.001 0.000 0.799 42 A HN 0.392 nan 8.150 nan 0.000 0.458 43 K N -0.249 120.176 120.400 0.042 0.000 2.367 43 K HA 0.347 4.671 4.320 0.006 0.000 0.194 43 K C 0.691 177.329 176.600 0.063 0.000 1.027 43 K CA 0.268 56.580 56.287 0.042 0.000 1.075 43 K CB 0.198 32.720 32.500 0.037 0.000 0.845 43 K HN 0.401 nan 8.250 nan 0.000 0.529 44 A N 1.631 124.515 122.820 0.107 0.000 2.483 44 A HA 0.061 4.385 4.320 0.006 0.000 0.238 44 A C 0.238 177.854 177.584 0.053 0.000 1.070 44 A CA 0.036 52.154 52.037 0.135 0.000 0.770 44 A CB 0.426 19.607 19.000 0.300 0.000 1.008 44 A HN 0.148 nan 8.150 nan 0.000 0.497 45 S N 0.859 116.581 115.700 0.037 0.000 2.523 45 S HA 0.347 4.820 4.470 0.006 0.000 0.275 45 S C 0.747 175.327 174.600 -0.033 0.000 1.281 45 S CA -0.569 57.631 58.200 0.001 0.000 1.050 45 S CB -0.060 63.142 63.200 0.004 0.000 0.937 45 S HN 0.543 nan 8.310 nan 0.000 0.492 46 L N 4.079 125.275 121.223 -0.044 0.000 2.567 46 L HA 0.115 4.459 4.340 0.006 0.000 0.225 46 L C 2.188 179.033 176.870 -0.043 0.000 1.119 46 L CA 0.670 55.472 54.840 -0.064 0.000 0.871 46 L CB -0.197 41.825 42.059 -0.063 0.000 1.036 46 L HN 0.872 nan 8.230 nan 0.000 0.459 47 T N -5.580 108.957 114.554 -0.028 0.000 3.000 47 T HA -0.036 4.318 4.350 0.006 0.000 0.248 47 T C 2.037 176.727 174.700 -0.016 0.000 1.034 47 T CA 0.563 62.650 62.100 -0.021 0.000 1.060 47 T CB -0.018 68.840 68.868 -0.016 0.000 0.983 47 T HN 0.239 nan 8.240 nan 0.000 0.482 48 S N 2.800 118.491 115.700 -0.014 0.000 2.370 48 S HA 0.035 4.509 4.470 0.006 0.000 0.226 48 S C 2.223 176.817 174.600 -0.011 0.000 1.033 48 S CA 1.532 59.725 58.200 -0.011 0.000 1.011 48 S CB -1.187 62.009 63.200 -0.008 0.000 0.852 48 S HN 1.697 nan 8.310 nan 0.000 0.457 49 A N -1.189 121.623 122.820 -0.013 0.000 3.132 49 A HA -0.226 4.097 4.320 0.006 0.000 0.266 49 A C 0.446 178.029 177.584 -0.001 0.000 1.216 49 A CA 1.510 53.541 52.037 -0.010 0.000 0.985 49 A CB -2.257 16.737 19.000 -0.010 0.000 1.102 49 A HN 0.655 nan 8.150 nan 0.000 0.833 50 Q N -0.523 119.275 119.800 -0.003 0.000 2.260 50 Q HA 0.561 4.904 4.340 0.006 0.000 0.238 50 Q C -2.464 173.530 176.000 -0.010 0.000 0.948 50 Q CA -1.790 54.010 55.803 -0.005 0.000 0.895 50 Q CB 0.259 28.988 28.738 -0.015 0.000 1.218 50 Q HN 0.365 nan 8.270 nan 0.000 0.470 51 P HA -0.010 nan 4.420 nan 0.000 0.263 51 P C -1.098 176.072 177.300 -0.217 0.000 1.195 51 P CA 0.313 63.388 63.100 -0.042 0.000 0.762 51 P CB 0.545 32.252 31.700 0.012 0.000 0.799 52 Q N 1.904 121.581 119.800 -0.205 0.000 2.416 52 Q HA 0.471 4.815 4.340 0.006 0.000 0.279 52 Q C -0.489 175.292 176.000 -0.364 0.000 1.101 52 Q CA -0.848 54.766 55.803 -0.316 0.000 0.830 52 Q CB 2.086 30.867 28.738 0.071 0.000 1.402 52 Q HN 0.576 nan 8.270 nan 0.000 0.445 53 H N 0.643 119.827 119.070 0.191 0.000 2.747 53 H HA 0.669 5.229 4.556 0.006 0.000 0.371 53 H C -0.943 174.602 175.328 0.362 0.000 1.161 53 H CA -0.614 55.529 56.048 0.159 0.000 1.167 53 H CB 1.471 31.235 29.762 0.003 0.000 1.732 53 H HN 0.632 nan 8.280 nan 0.000 0.544 54 F N -0.773 119.439 119.950 0.437 0.000 2.741 54 F HA 0.535 5.066 4.527 0.007 0.000 0.311 54 F C -2.281 173.595 175.800 0.128 0.000 1.149 54 F CA -1.251 56.937 58.000 0.312 0.000 0.930 54 F CB 1.076 40.075 39.000 -0.002 0.000 1.312 54 F HN 0.270 nan 8.300 nan 0.000 0.450 55 Y N 1.229 121.679 120.300 0.251 0.000 2.409 55 Y HA 0.857 5.410 4.550 0.005 0.000 0.339 55 Y C 0.100 176.102 175.900 0.169 0.000 1.033 55 Y CA -0.245 57.884 58.100 0.049 0.000 1.094 55 Y CB 2.011 40.373 38.460 -0.165 0.000 1.210 55 Y HN 1.090 nan 8.280 nan 0.000 0.456 56 A N 1.550 124.538 122.820 0.281 0.000 2.599 56 A HA 0.767 5.091 4.320 0.006 0.000 0.290 56 A C -2.038 175.663 177.584 0.196 0.000 1.101 56 A CA -0.725 51.423 52.037 0.186 0.000 0.674 56 A CB 0.885 19.980 19.000 0.158 0.000 1.277 56 A HN 0.388 nan 8.150 nan 0.000 0.419 57 V N 0.813 120.852 119.914 0.209 0.000 2.427 57 V HA 0.456 4.579 4.120 0.006 0.000 0.286 57 V C -0.098 176.159 176.094 0.270 0.000 1.034 57 V CA -0.563 61.917 62.300 0.300 0.000 0.893 57 V CB 1.458 33.581 31.823 0.500 0.000 0.982 57 V HN 0.649 nan 8.190 nan 0.000 0.452 58 V N 6.437 126.486 119.914 0.226 0.000 2.461 58 V HA 0.271 4.395 4.120 0.006 0.000 0.275 58 V C 0.922 177.152 176.094 0.226 0.000 1.047 58 V CA 0.136 62.537 62.300 0.170 0.000 0.955 58 V CB 1.238 33.113 31.823 0.087 0.000 0.988 58 V HN 0.891 nan 8.190 nan 0.000 0.471 59 I N 0.082 120.770 120.570 0.196 0.000 4.181 59 I HA 0.576 4.750 4.170 0.006 0.000 0.331 59 I C 0.236 176.395 176.117 0.069 0.000 1.312 59 I CA 0.236 61.668 61.300 0.220 0.000 1.146 59 I CB 0.844 38.979 38.000 0.226 0.000 1.074 59 I HN 0.590 nan 8.210 nan 0.000 0.402 60 D N 0.930 121.338 120.400 0.013 0.000 2.663 60 D HA 0.771 5.415 4.640 0.006 0.000 0.233 60 D C -1.581 174.706 176.300 -0.022 0.000 1.240 60 D CA -0.066 53.918 54.000 -0.026 0.000 0.774 60 D CB 2.510 43.268 40.800 -0.070 0.000 1.443 60 D HN 0.384 nan 8.370 nan 0.000 0.441 61 A N 0.774 123.589 122.820 -0.008 0.000 2.590 61 A HA 0.626 4.950 4.320 0.006 0.000 0.296 61 A C -0.216 177.400 177.584 0.052 0.000 1.050 61 A CA -0.302 51.735 52.037 -0.001 0.000 0.697 61 A CB 0.745 19.719 19.000 -0.043 0.000 1.277 61 A HN 0.645 nan 8.150 nan 0.000 0.411 62 T N -0.839 113.762 114.554 0.079 0.000 2.788 62 T HA 0.645 4.999 4.350 0.006 0.000 0.280 62 T C 0.113 174.945 174.700 0.221 0.000 0.984 62 T CA -0.233 61.970 62.100 0.172 0.000 0.972 62 T CB 0.429 69.420 68.868 0.204 0.000 1.039 62 T HN 1.002 nan 8.240 nan 0.000 0.530 63 F N 1.640 121.700 119.950 0.184 0.000 2.370 63 F HA 0.507 5.037 4.527 0.006 0.000 0.324 63 F C -2.340 173.610 175.800 0.250 0.000 1.116 63 F CA -2.456 55.658 58.000 0.191 0.000 1.123 63 F CB 0.859 40.004 39.000 0.242 0.000 1.238 63 F HN 0.366 nan 8.300 nan 0.000 0.536 64 P HA 0.101 nan 4.420 nan 0.000 0.271 64 P C -1.882 175.731 177.300 0.521 0.000 1.220 64 P CA 0.587 63.675 63.100 -0.020 0.000 0.768 64 P CB 0.104 31.503 31.700 -0.502 0.000 0.848 65 Y N 0.269 120.788 120.300 0.365 0.000 2.524 65 Y HA 0.607 5.160 4.550 0.005 0.000 0.347 65 Y C -0.369 175.777 175.900 0.410 0.000 1.005 65 Y CA -1.891 56.486 58.100 0.461 0.000 1.025 65 Y CB 1.333 39.938 38.460 0.240 0.000 1.275 65 Y HN 0.095 nan 8.280 nan 0.000 0.460 66 K N 0.918 121.578 120.400 0.433 0.000 2.218 66 K HA 0.319 4.642 4.320 0.006 0.000 0.276 66 K C 0.430 177.092 176.600 0.104 0.000 1.022 66 K CA 0.502 56.728 56.287 -0.101 0.000 0.946 66 K CB 1.006 33.363 32.500 -0.238 0.000 1.000 66 K HN 1.022 nan 8.250 nan 0.000 0.468 67 T N -0.347 114.167 114.554 -0.067 0.000 3.038 67 T HA 0.073 4.426 4.350 0.006 0.000 0.244 67 T C 0.462 175.172 174.700 0.016 0.000 1.016 67 T CA 0.295 62.432 62.100 0.062 0.000 1.098 67 T CB -0.201 68.687 68.868 0.033 0.000 0.954 67 T HN 0.768 nan 8.240 nan 0.000 0.469 68 N N 0.176 118.833 118.700 -0.071 0.000 3.621 68 N HA 0.231 4.974 4.740 0.006 0.000 0.345 68 N C 0.366 175.816 175.510 -0.100 0.000 1.646 68 N CA -0.833 52.182 53.050 -0.058 0.000 0.731 68 N CB 0.330 38.796 38.487 -0.035 0.000 2.435 68 N HN -0.057 nan 8.380 nan 0.000 0.613 69 Q N -0.718 119.041 119.800 -0.069 0.000 2.488 69 Q HA 0.027 4.370 4.340 0.006 0.000 0.211 69 Q C -0.232 175.729 176.000 -0.065 0.000 0.967 69 Q CA 1.181 56.948 55.803 -0.060 0.000 0.926 69 Q CB -0.052 28.665 28.738 -0.034 0.000 0.992 69 Q HN 0.772 nan 8.270 nan 0.000 0.506 70 E N -1.793 118.353 120.200 -0.091 0.000 2.744 70 E HA 0.227 4.581 4.350 0.006 0.000 0.210 70 E C -0.211 176.337 176.600 -0.086 0.000 0.950 70 E CA -0.261 56.096 56.400 -0.071 0.000 1.282 70 E CB 0.669 30.328 29.700 -0.069 0.000 1.123 70 E HN -0.160 nan 8.360 nan 0.000 0.544 71 R N 0.602 121.010 120.500 -0.154 0.000 2.575 71 R HA 0.507 4.850 4.340 0.006 0.000 0.293 71 R C -2.032 174.134 176.300 -0.223 0.000 0.983 71 R CA -0.616 55.429 56.100 -0.092 0.000 0.887 71 R CB 1.027 31.314 30.300 -0.022 0.000 1.184 71 R HN 0.040 nan 8.270 nan 0.000 0.445 72 Y N 2.986 123.301 120.300 0.026 0.000 2.468 72 Y HA 0.651 5.205 4.550 0.005 0.000 0.342 72 Y C 0.082 175.873 175.900 -0.181 0.000 1.021 72 Y CA -0.718 57.350 58.100 -0.052 0.000 1.079 72 Y CB 1.818 40.297 38.460 0.032 0.000 1.226 72 Y HN 0.323 nan 8.280 nan 0.000 0.460 73 I N 1.886 122.265 120.570 -0.318 0.000 2.769 73 I HA 0.433 4.606 4.170 0.006 0.000 0.298 73 I C -1.410 174.438 176.117 -0.449 0.000 1.128 73 I CA -0.775 60.219 61.300 -0.510 0.000 1.031 73 I CB 2.274 39.843 38.000 -0.719 0.000 1.235 73 I HN 0.579 nan 8.210 nan 0.000 0.423 74 C N 4.170 123.283 119.300 -0.312 0.000 2.432 74 C HA 0.634 5.097 4.460 0.006 0.000 0.334 74 C C -0.088 174.813 174.990 -0.148 0.000 1.155 74 C CA -0.295 58.615 59.018 -0.181 0.000 1.335 74 C CB 0.666 28.240 27.740 -0.277 0.000 1.964 74 C HN 0.814 nan 8.230 nan 0.000 0.444 75 S N 6.290 121.973 115.700 -0.029 0.000 2.489 75 S HA 0.884 5.358 4.470 0.006 0.000 0.291 75 S C -0.656 173.935 174.600 -0.015 0.000 1.151 75 S CA -0.499 57.686 58.200 -0.024 0.000 1.082 75 S CB 0.454 63.668 63.200 0.023 0.000 1.019 75 S HN 0.833 nan 8.310 nan 0.000 0.492 76 L N 1.714 122.932 121.223 -0.009 0.000 2.409 76 L HA 0.704 5.048 4.340 0.006 0.000 0.255 76 L C -0.998 175.886 176.870 0.023 0.000 1.027 76 L CA -1.291 53.545 54.840 -0.006 0.000 0.834 76 L CB 1.862 43.901 42.059 -0.033 0.000 1.426 76 L HN 0.436 nan 8.230 nan 0.000 0.411 77 K N 2.534 122.923 120.400 -0.018 0.000 2.235 77 K HA 0.734 5.057 4.320 0.006 0.000 0.266 77 K C -0.981 175.645 176.600 0.044 0.000 0.980 77 K CA -0.472 55.785 56.287 -0.050 0.000 0.849 77 K CB 2.409 34.686 32.500 -0.373 0.000 1.098 77 K HN 0.640 nan 8.250 nan 0.000 0.445 78 I N -0.368 120.277 120.570 0.125 0.000 2.785 78 I HA 0.718 4.891 4.170 0.006 0.000 0.302 78 I C -0.418 175.795 176.117 0.161 0.000 1.069 78 I CA -1.236 60.143 61.300 0.131 0.000 1.045 78 I CB 1.940 39.982 38.000 0.071 0.000 1.236 78 I HN 0.360 nan 8.210 nan 0.000 0.429 79 V N 0.721 120.727 119.914 0.153 0.000 3.181 79 V HA 0.880 5.004 4.120 0.006 0.000 0.308 79 V C -1.696 174.367 176.094 -0.051 0.000 1.214 79 V CA -0.276 62.096 62.300 0.120 0.000 1.053 79 V CB 2.035 34.000 31.823 0.237 0.000 1.069 79 V HN 1.136 nan 8.190 nan 0.000 0.441 80 D N -0.027 120.216 120.400 -0.263 0.000 2.692 80 D HA 0.535 5.179 4.640 0.006 0.000 0.303 80 D C -2.738 172.957 176.300 -1.008 0.000 1.278 80 D CA -1.432 52.125 54.000 -0.738 0.000 0.852 80 D CB 1.004 41.558 40.800 -0.410 0.000 1.375 80 D HN 0.286 nan 8.370 nan 0.000 0.453 81 P HA -0.066 nan 4.420 nan 0.000 0.220 81 P C 1.042 178.248 177.300 -0.156 0.000 1.144 81 P CA 2.471 65.033 63.100 -0.897 0.000 0.800 81 P CB 0.031 31.265 31.700 -0.777 0.000 0.772 82 T N -5.239 109.244 114.554 -0.118 0.000 3.040 82 T HA 0.260 4.613 4.350 0.006 0.000 0.250 82 T C 0.245 174.975 174.700 0.050 0.000 1.058 82 T CA -0.124 61.983 62.100 0.013 0.000 0.988 82 T CB -0.159 68.690 68.868 -0.031 0.000 0.993 82 T HN -0.097 nan 8.240 nan 0.000 0.519 83 L N 1.594 122.873 121.223 0.093 0.000 2.620 83 L HA 0.490 4.834 4.340 0.006 0.000 0.261 83 L C -0.877 176.089 176.870 0.159 0.000 0.978 83 L CA -1.024 53.845 54.840 0.049 0.000 0.897 83 L CB 1.161 43.228 42.059 0.014 0.000 1.207 83 L HN 0.347 nan 8.230 nan 0.000 0.425 84 Y N 3.978 124.261 120.300 -0.028 0.000 2.886 84 Y HA 0.642 5.194 4.550 0.003 0.000 0.306 84 Y C -1.309 174.610 175.900 0.032 0.000 0.938 84 Y CA -0.762 57.330 58.100 -0.015 0.000 1.146 84 Y CB 0.213 38.569 38.460 -0.173 0.000 1.439 84 Y HN 0.314 nan 8.280 nan 0.000 0.584 85 L N 2.257 123.126 121.223 -0.589 0.000 2.526 85 L HA 0.530 4.873 4.340 0.006 0.000 0.263 85 L C -1.086 175.613 176.870 -0.286 0.000 0.943 85 L CA -1.073 53.526 54.840 -0.401 0.000 0.859 85 L CB 2.237 43.949 42.059 -0.578 0.000 1.313 85 L HN 0.106 nan 8.230 nan 0.000 0.406 86 K N 2.737 123.050 120.400 -0.145 0.000 2.258 86 K HA 0.262 4.586 4.320 0.006 0.000 0.264 86 K C -0.409 176.136 176.600 -0.093 0.000 1.007 86 K CA -0.479 55.742 56.287 -0.111 0.000 0.941 86 K CB 0.403 32.862 32.500 -0.069 0.000 0.966 86 K HN 0.564 nan 8.250 nan 0.000 0.480 87 Q N 2.922 122.675 119.800 -0.077 0.000 2.597 87 Q HA -0.177 4.166 4.340 0.006 0.000 0.291 87 Q C -0.411 175.572 176.000 -0.029 0.000 1.304 87 Q CA 0.518 56.289 55.803 -0.052 0.000 1.015 87 Q CB -0.633 28.080 28.738 -0.041 0.000 1.354 87 Q HN 0.357 nan 8.270 nan 0.000 0.477 88 Q N 1.435 121.224 119.800 -0.019 0.000 2.300 88 Q HA 0.127 4.471 4.340 0.006 0.000 0.262 88 Q C 0.037 176.046 176.000 0.016 0.000 1.109 88 Q CA 0.099 55.909 55.803 0.010 0.000 0.905 88 Q CB 0.863 29.626 28.738 0.041 0.000 1.280 88 Q HN 0.366 nan 8.270 nan 0.000 0.426 89 K N 2.507 122.914 120.400 0.012 0.000 2.963 89 K HA 0.139 4.462 4.320 0.006 0.000 0.194 89 K C 0.679 177.283 176.600 0.007 0.000 2.210 89 K CA 0.902 57.195 56.287 0.010 0.000 1.462 89 K CB -0.199 32.304 32.500 0.005 0.000 2.492 89 K HN 0.549 nan 8.250 nan 0.000 0.563 90 G N -0.118 108.683 108.800 0.002 0.000 3.695 90 G HA2 0.441 4.404 3.960 0.006 0.000 0.277 90 G HA3 0.441 4.404 3.960 0.006 0.000 0.277 90 G C 0.876 175.775 174.900 -0.002 0.000 1.001 90 G CA 0.415 45.514 45.100 -0.000 0.000 0.837 90 G HN 0.333 nan 8.290 nan 0.000 0.492 91 A N 0.096 122.916 122.820 0.000 0.000 1.930 91 A HA 0.467 4.790 4.320 0.006 0.000 0.215 91 A C 2.020 179.610 177.584 0.009 0.000 1.176 91 A CA 1.609 53.646 52.037 -0.001 0.000 0.632 91 A CB -0.394 18.602 19.000 -0.006 0.000 0.819 91 A HN 1.605 nan 8.150 nan 0.000 0.445 92 G N -0.844 107.967 108.800 0.018 0.000 2.165 92 G HA2 -0.205 3.758 3.960 0.006 0.000 0.226 92 G HA3 -0.205 3.758 3.960 0.006 0.000 0.226 92 G C 0.091 175.017 174.900 0.044 0.000 1.035 92 G CA 0.880 45.994 45.100 0.024 0.000 0.744 92 G HN 0.938 nan 8.290 nan 0.000 0.501 93 D N -1.865 118.572 120.400 0.061 0.000 2.911 93 D HA -0.174 4.470 4.640 0.006 0.000 0.227 93 D C 0.859 177.217 176.300 0.097 0.000 1.164 93 D CA 1.436 55.500 54.000 0.106 0.000 0.782 93 D CB -1.059 39.823 40.800 0.137 0.000 1.094 93 D HN 1.812 nan 8.370 nan 0.000 0.425 94 A N 0.055 122.912 122.820 0.062 0.000 2.407 94 A HA 0.464 4.787 4.320 0.006 0.000 0.248 94 A C 0.597 178.229 177.584 0.079 0.000 1.082 94 A CA 0.149 52.228 52.037 0.070 0.000 0.785 94 A CB 0.754 19.783 19.000 0.048 0.000 1.020 94 A HN 0.234 nan 8.150 nan 0.000 0.489 95 S N 0.954 116.739 115.700 0.140 0.000 2.565 95 S HA 0.342 4.815 4.470 0.006 0.000 0.274 95 S C -0.255 174.460 174.600 0.192 0.000 1.309 95 S CA -0.343 57.975 58.200 0.195 0.000 1.043 95 S CB 0.866 64.240 63.200 0.291 0.000 0.939 95 S HN 0.772 nan 8.310 nan 0.000 0.504 96 D N 0.766 121.228 120.400 0.103 0.000 2.228 96 D HA 0.640 5.283 4.640 0.006 0.000 0.247 96 D C -0.978 175.379 176.300 0.096 0.000 0.995 96 D CA -0.322 53.649 54.000 -0.048 0.000 0.903 96 D CB 0.815 41.535 40.800 -0.133 0.000 1.205 96 D HN 0.524 nan 8.370 nan 0.000 0.459 97 Y N -0.728 119.605 120.300 0.054 0.000 2.713 97 Y HA 0.718 5.272 4.550 0.007 0.000 0.335 97 Y C -1.517 174.428 175.900 0.075 0.000 1.222 97 Y CA -1.505 56.641 58.100 0.077 0.000 1.061 97 Y CB 0.360 38.886 38.460 0.109 0.000 1.314 97 Y HN 0.382 nan 8.280 nan 0.000 0.453 98 A N 0.678 123.693 122.820 0.325 0.000 2.299 98 A HA 0.877 5.201 4.320 0.006 0.000 0.332 98 A C -0.365 177.443 177.584 0.373 0.000 1.131 98 A CA -0.248 51.957 52.037 0.280 0.000 0.844 98 A CB 0.877 20.047 19.000 0.283 0.000 1.251 98 A HN 1.203 nan 8.150 nan 0.000 0.486 99 T N -1.246 113.502 114.554 0.324 0.000 2.885 99 T HA 0.632 4.985 4.350 0.006 0.000 0.285 99 T C -0.871 173.992 174.700 0.271 0.000 1.019 99 T CA -0.567 61.695 62.100 0.271 0.000 1.010 99 T CB 1.238 70.249 68.868 0.238 0.000 1.022 99 T HN 1.052 nan 8.240 nan 0.000 0.466 100 L N 2.539 123.881 121.223 0.199 0.000 2.381 100 L HA 0.755 5.099 4.340 0.006 0.000 0.274 100 L C -1.414 175.512 176.870 0.094 0.000 0.988 100 L CA -0.709 54.259 54.840 0.212 0.000 0.824 100 L CB 1.898 44.078 42.059 0.202 0.000 1.263 100 L HN 0.683 nan 8.230 nan 0.000 0.410 101 V N 6.368 126.333 119.914 0.085 0.000 2.444 101 V HA 0.501 4.624 4.120 0.006 0.000 0.294 101 V C -0.247 175.795 176.094 -0.087 0.000 1.022 101 V CA -0.516 61.741 62.300 -0.071 0.000 0.850 101 V CB 1.521 33.296 31.823 -0.081 0.000 0.992 101 V HN 0.615 nan 8.190 nan 0.000 0.426 102 L N 5.415 126.508 121.223 -0.217 0.000 2.313 102 L HA 0.615 4.958 4.340 0.006 0.000 0.283 102 L C -1.091 175.646 176.870 -0.221 0.000 1.013 102 L CA -0.542 54.231 54.840 -0.113 0.000 0.816 102 L CB 1.449 43.425 42.059 -0.137 0.000 1.236 102 L HN 0.518 nan 8.230 nan 0.000 0.419 103 Y N 1.733 122.079 120.300 0.077 0.000 2.446 103 Y HA 0.815 5.368 4.550 0.005 0.000 0.338 103 Y C 0.296 176.383 175.900 0.311 0.000 1.055 103 Y CA -0.630 57.579 58.100 0.183 0.000 1.101 103 Y CB 2.154 40.790 38.460 0.293 0.000 1.221 103 Y HN 0.632 nan 8.280 nan 0.000 0.460 104 A N 1.464 124.603 122.820 0.532 0.000 2.610 104 A HA 0.551 4.875 4.320 0.006 0.000 0.291 104 A C -0.418 177.411 177.584 0.409 0.000 1.086 104 A CA -0.988 51.354 52.037 0.508 0.000 0.677 104 A CB 1.456 20.621 19.000 0.275 0.000 1.278 104 A HN 0.802 nan 8.150 nan 0.000 0.414 105 K N -0.311 120.282 120.400 0.322 0.000 2.361 105 K HA 0.160 4.483 4.320 0.006 0.000 0.194 105 K C 0.099 176.916 176.600 0.361 0.000 1.032 105 K CA 0.627 57.055 56.287 0.234 0.000 1.048 105 K CB 0.347 32.906 32.500 0.099 0.000 0.842 105 K HN 0.546 nan 8.250 nan 0.000 0.526 106 R N -0.360 120.271 120.500 0.219 0.000 2.686 106 R HA 0.175 4.518 4.340 0.006 0.000 0.283 106 R C 0.062 176.098 176.300 -0.439 0.000 0.978 106 R CA -0.487 55.583 56.100 -0.050 0.000 0.897 106 R CB 0.952 31.250 30.300 -0.002 0.000 1.192 106 R HN -0.081 nan 8.270 nan 0.000 0.457 107 F N 3.262 122.507 119.950 -1.175 0.000 2.126 107 F HA -0.206 4.325 4.527 0.006 0.000 0.299 107 F C 2.053 177.626 175.800 -0.378 0.000 1.096 107 F CA 1.906 59.327 58.000 -0.965 0.000 1.255 107 F CB 0.302 38.848 39.000 -0.757 0.000 0.997 107 F HN 0.578 nan 8.300 nan 0.000 0.479 108 E N -0.574 119.504 120.200 -0.204 0.000 2.409 108 E HA -0.185 4.169 4.350 0.006 0.000 0.198 108 E C 0.746 177.247 176.600 -0.165 0.000 1.024 108 E CA 1.039 57.329 56.400 -0.184 0.000 0.861 108 E CB -0.868 28.809 29.700 -0.038 0.000 0.788 108 E HN 0.489 nan 8.360 nan 0.000 0.521 109 D N 0.677 121.002 120.400 -0.124 0.000 2.325 109 D HA 0.204 4.847 4.640 0.006 0.000 0.225 109 D C 0.205 176.639 176.300 0.224 0.000 1.096 109 D CA 0.138 54.152 54.000 0.023 0.000 0.844 109 D CB 0.365 41.196 40.800 0.051 0.000 0.925 109 D HN 0.181 nan 8.370 nan 0.000 0.513 110 L N 1.298 122.508 121.223 -0.022 0.000 2.341 110 L HA 0.400 4.744 4.340 0.006 0.000 0.267 110 L C -2.340 174.222 176.870 -0.513 0.000 1.009 110 L CA -2.114 52.590 54.840 -0.227 0.000 0.819 110 L CB 2.586 44.409 42.059 -0.393 0.000 1.323 110 L HN -0.277 nan 8.230 nan 0.000 0.425 111 P HA 0.200 nan 4.420 nan 0.000 0.281 111 P C -0.814 176.036 177.300 -0.750 0.000 1.252 111 P CA 0.003 62.360 63.100 -1.238 0.000 0.778 111 P CB 0.997 31.651 31.700 -1.743 0.000 0.895 112 I N 4.848 125.068 120.570 -0.583 0.000 2.291 112 I HA 0.210 4.384 4.170 0.006 0.000 0.290 112 I C 0.558 176.389 176.117 -0.477 0.000 1.050 112 I CA -0.753 60.191 61.300 -0.593 0.000 1.245 112 I CB 0.642 38.303 38.000 -0.565 0.000 1.405 112 I HN 0.112 nan 8.210 nan 0.000 0.478 113 I N 6.770 127.127 120.570 -0.355 0.000 2.308 113 I HA 0.085 4.258 4.170 0.006 0.000 0.293 113 I C 1.048 177.098 176.117 -0.111 0.000 1.078 113 I CA -0.008 61.180 61.300 -0.186 0.000 1.292 113 I CB 0.376 38.307 38.000 -0.114 0.000 1.423 113 I HN 0.580 nan 8.210 nan 0.000 0.493 114 H N 5.398 124.446 119.070 -0.037 0.000 2.595 114 H HA 0.267 4.827 4.556 0.006 0.000 0.265 114 H C 0.630 175.948 175.328 -0.016 0.000 0.953 114 H CA 0.277 56.251 56.048 -0.124 0.000 1.197 114 H CB 0.814 30.313 29.762 -0.439 0.000 1.438 114 H HN 0.480 nan 8.280 nan 0.000 0.531 115 R N 0.424 120.971 120.500 0.079 0.000 2.564 115 R HA 0.555 4.899 4.340 0.006 0.000 0.284 115 R C -1.246 175.023 176.300 -0.053 0.000 1.031 115 R CA -0.649 55.452 56.100 0.002 0.000 0.904 115 R CB 1.689 31.994 30.300 0.008 0.000 1.199 115 R HN 0.071 nan 8.270 nan 0.000 0.443 116 A N 1.756 124.480 122.820 -0.160 0.000 2.366 116 A HA 0.548 4.872 4.320 0.006 0.000 0.272 116 A C 1.030 178.517 177.584 -0.161 0.000 1.135 116 A CA 0.701 52.687 52.037 -0.086 0.000 0.804 116 A CB 0.589 19.494 19.000 -0.158 0.000 1.064 116 A HN 1.123 nan 8.150 nan 0.000 0.499 117 G N 1.933 110.686 108.800 -0.079 0.000 2.380 117 G HA2 -0.147 3.816 3.960 0.006 0.000 0.197 117 G HA3 -0.147 3.816 3.960 0.006 0.000 0.197 117 G C 0.016 174.874 174.900 -0.069 0.000 1.001 117 G CA 0.131 44.969 45.100 -0.436 0.000 0.668 117 G HN 0.706 nan 8.290 nan 0.000 0.483 118 D N 0.483 120.903 120.400 0.033 0.000 2.384 118 D HA 0.520 5.163 4.640 0.006 0.000 0.244 118 D C 0.755 177.171 176.300 0.194 0.000 1.251 118 D CA 0.326 54.414 54.000 0.146 0.000 0.961 118 D CB 1.000 41.933 40.800 0.222 0.000 1.116 118 D HN 0.328 nan 8.370 nan 0.000 0.484 119 I N 0.838 121.555 120.570 0.245 0.000 2.493 119 I HA 0.406 4.579 4.170 0.006 0.000 0.298 119 I C -0.053 176.192 176.117 0.214 0.000 0.998 119 I CA -0.796 60.653 61.300 0.247 0.000 1.137 119 I CB 2.080 40.252 38.000 0.287 0.000 1.310 119 I HN 0.113 nan 8.210 nan 0.000 0.445 120 I N 5.289 125.944 120.570 0.141 0.000 2.608 120 I HA 0.472 4.645 4.170 0.006 0.000 0.295 120 I C -0.811 175.252 176.117 -0.090 0.000 1.049 120 I CA -0.664 60.662 61.300 0.044 0.000 1.063 120 I CB 1.774 39.773 38.000 -0.002 0.000 1.248 120 I HN 0.606 nan 8.210 nan 0.000 0.424 121 R N 6.648 127.019 120.500 -0.215 0.000 2.437 121 R HA 0.696 5.039 4.340 0.006 0.000 0.310 121 R C -1.983 174.049 176.300 -0.447 0.000 0.955 121 R CA -0.518 55.241 56.100 -0.569 0.000 0.851 121 R CB 1.817 31.650 30.300 -0.779 0.000 1.161 121 R HN 0.511 nan 8.270 nan 0.000 0.446 122 V N 4.105 123.665 119.914 -0.590 0.000 2.628 122 V HA 0.403 4.526 4.120 0.006 0.000 0.306 122 V C -0.571 175.425 176.094 -0.164 0.000 1.045 122 V CA -0.683 61.324 62.300 -0.488 0.000 0.905 122 V CB 1.891 33.187 31.823 -0.880 0.000 0.997 122 V HN 0.838 nan 8.190 nan 0.000 0.436 123 H N 3.752 122.774 119.070 -0.080 0.000 2.538 123 H HA 0.553 5.112 4.556 0.005 0.000 0.353 123 H C -0.256 175.210 175.328 0.230 0.000 1.109 123 H CA -1.035 55.102 56.048 0.148 0.000 1.192 123 H CB 1.189 30.924 29.762 -0.046 0.000 1.555 123 H HN 0.585 nan 8.280 nan 0.000 0.518 124 R N 0.763 121.591 120.500 0.546 0.000 3.209 124 R HA -0.152 4.192 4.340 0.006 0.000 0.252 124 R C -1.051 175.351 176.300 0.170 0.000 0.958 124 R CA 0.303 56.553 56.100 0.251 0.000 0.651 124 R CB -1.418 29.017 30.300 0.225 0.000 1.142 124 R HN 0.557 nan 8.270 nan 0.000 0.441 125 A N 0.696 123.623 122.820 0.178 0.000 2.324 125 A HA 0.655 4.979 4.320 0.006 0.000 0.330 125 A C 0.562 178.293 177.584 0.245 0.000 1.165 125 A CA -0.166 52.028 52.037 0.261 0.000 0.813 125 A CB 1.123 20.387 19.000 0.440 0.000 1.197 125 A HN 0.310 nan 8.150 nan 0.000 0.484 126 T N 0.267 114.937 114.554 0.194 0.000 2.794 126 T HA 0.561 4.915 4.350 0.006 0.000 0.280 126 T C -0.490 174.241 174.700 0.051 0.000 0.987 126 T CA -0.549 61.614 62.100 0.105 0.000 0.993 126 T CB 0.892 69.793 68.868 0.054 0.000 0.939 126 T HN 0.705 nan 8.240 nan 0.000 0.449 127 L N 3.540 124.726 121.223 -0.061 0.000 2.322 127 L HA 0.811 5.154 4.340 0.006 0.000 0.279 127 L C 0.003 176.758 176.870 -0.192 0.000 1.036 127 L CA -0.410 54.250 54.840 -0.301 0.000 0.807 127 L CB 1.076 42.816 42.059 -0.531 0.000 1.226 127 L HN 1.037 nan 8.230 nan 0.000 0.433 128 R N 3.341 123.724 120.500 -0.195 0.000 2.716 128 R HA 0.587 4.930 4.340 0.006 0.000 0.271 128 R C -1.970 174.288 176.300 -0.070 0.000 1.028 128 R CA -1.055 54.989 56.100 -0.093 0.000 0.883 128 R CB 0.819 31.102 30.300 -0.028 0.000 1.250 128 R HN 0.470 nan 8.270 nan 0.000 0.465 129 L N 2.313 123.522 121.223 -0.023 0.000 2.265 129 L HA 0.375 4.719 4.340 0.006 0.000 0.288 129 L C -1.240 175.687 176.870 0.096 0.000 1.058 129 L CA -0.233 54.610 54.840 0.006 0.000 0.809 129 L CB 0.690 42.738 42.059 -0.019 0.000 1.179 129 L HN 0.597 nan 8.230 nan 0.000 0.429 130 Y N 5.185 125.467 120.300 -0.031 0.000 2.338 130 Y HA 0.339 4.892 4.550 0.005 0.000 0.328 130 Y C 0.301 176.199 175.900 -0.003 0.000 0.965 130 Y CA -1.071 57.026 58.100 -0.005 0.000 1.208 130 Y CB 0.534 39.005 38.460 0.017 0.000 1.132 130 Y HN 0.717 nan 8.280 nan 0.000 0.469 131 N N 4.643 123.131 118.700 -0.354 0.000 2.705 131 N HA -0.212 4.531 4.740 0.006 0.000 0.255 131 N C 1.021 176.449 175.510 -0.137 0.000 1.008 131 N CA 1.649 54.518 53.050 -0.301 0.000 0.742 131 N CB -1.077 37.140 38.487 -0.450 0.000 0.906 131 N HN 1.334 nan 8.380 nan 0.000 0.541 132 G N -1.097 107.649 108.800 -0.090 0.000 2.212 132 G HA2 -0.360 3.604 3.960 0.006 0.000 0.266 132 G HA3 -0.360 3.604 3.960 0.006 0.000 0.266 132 G C -0.015 174.853 174.900 -0.053 0.000 0.978 132 G CA 1.205 46.266 45.100 -0.065 0.000 0.632 132 G HN 0.870 nan 8.290 nan 0.000 0.537 133 Q N -0.784 119.001 119.800 -0.025 0.000 2.387 133 Q HA 0.790 5.134 4.340 0.006 0.000 0.273 133 Q C -0.131 175.871 176.000 0.004 0.000 1.089 133 Q CA -1.181 54.609 55.803 -0.022 0.000 0.824 133 Q CB 1.150 29.870 28.738 -0.029 0.000 1.367 133 Q HN 0.276 nan 8.270 nan 0.000 0.443 134 R N 1.589 122.073 120.500 -0.027 0.000 2.345 134 R HA 0.055 4.399 4.340 0.006 0.000 0.331 134 R C -0.564 175.701 176.300 -0.058 0.000 1.067 134 R CA 0.009 56.054 56.100 -0.092 0.000 0.962 134 R CB 0.334 30.575 30.300 -0.098 0.000 0.987 134 R HN 0.558 nan 8.270 nan 0.000 0.451 135 Q N 4.080 123.819 119.800 -0.103 0.000 2.372 135 Q HA 0.219 4.562 4.340 0.006 0.000 0.259 135 Q C -1.241 174.686 176.000 -0.122 0.000 0.993 135 Q CA -0.570 55.227 55.803 -0.010 0.000 0.854 135 Q CB 0.685 29.448 28.738 0.042 0.000 1.231 135 Q HN 0.402 nan 8.270 nan 0.000 0.462 136 F N 2.930 122.928 119.950 0.079 0.000 2.411 136 F HA 0.372 4.900 4.527 0.003 0.000 0.350 136 F C 0.458 176.350 175.800 0.154 0.000 1.114 136 F CA -0.476 57.604 58.000 0.134 0.000 1.135 136 F CB 0.959 40.084 39.000 0.209 0.000 1.120 136 F HN 0.415 nan 8.300 nan 0.000 0.495 137 N N 2.354 121.224 118.700 0.284 0.000 2.362 137 N HA 0.734 5.478 4.740 0.006 0.000 0.298 137 N C -1.232 174.428 175.510 0.251 0.000 1.048 137 N CA -0.587 52.618 53.050 0.259 0.000 0.858 137 N CB 2.208 40.811 38.487 0.194 0.000 1.218 137 N HN 0.613 nan 8.380 nan 0.000 0.488 138 A N 1.982 124.956 122.820 0.255 0.000 2.402 138 A HA 0.395 4.719 4.320 0.006 0.000 0.291 138 A C -1.072 176.603 177.584 0.151 0.000 1.051 138 A CA -0.885 51.262 52.037 0.182 0.000 0.716 138 A CB 0.635 19.738 19.000 0.172 0.000 1.223 138 A HN 0.528 nan 8.150 nan 0.000 0.425 139 N N 2.596 121.287 118.700 -0.015 0.000 2.415 139 N HA 0.215 4.959 4.740 0.006 0.000 0.246 139 N C 1.233 176.564 175.510 -0.298 0.000 1.078 139 N CA -0.227 52.621 53.050 -0.335 0.000 0.942 139 N CB 1.639 39.603 38.487 -0.871 0.000 1.140 139 N HN 0.361 nan 8.380 nan 0.000 0.501 140 V N 1.798 121.664 119.914 -0.080 0.000 2.667 140 V HA -0.195 3.928 4.120 0.006 0.000 0.252 140 V C 1.613 177.727 176.094 0.033 0.000 1.065 140 V CA 1.261 63.583 62.300 0.035 0.000 1.083 140 V CB -0.870 31.061 31.823 0.181 0.000 0.692 140 V HN 0.651 nan 8.190 nan 0.000 0.468 141 F N -1.317 118.732 119.950 0.166 0.000 2.771 141 F HA 0.100 4.631 4.527 0.007 0.000 0.299 141 F C 1.645 177.564 175.800 0.199 0.000 1.177 141 F CA 0.433 58.523 58.000 0.150 0.000 1.450 141 F CB -0.791 38.298 39.000 0.148 0.000 1.114 141 F HN 0.208 nan 8.300 nan 0.000 0.587 142 Y N 1.605 121.767 120.300 -0.230 0.000 3.052 142 Y HA 0.254 4.807 4.550 0.005 0.000 0.176 142 Y C 2.023 177.899 175.900 -0.041 0.000 0.916 142 Y CA 0.746 58.788 58.100 -0.097 0.000 1.720 142 Y CB -0.190 38.130 38.460 -0.234 0.000 1.299 142 Y HN -0.032 nan 8.280 nan 0.000 0.428 143 S N -1.037 114.398 115.700 -0.443 0.000 2.733 143 S HA 0.372 4.845 4.470 0.006 0.000 0.247 143 S C 0.117 174.649 174.600 -0.114 0.000 1.043 143 S CA -0.275 57.676 58.200 -0.415 0.000 1.066 143 S CB -0.132 62.692 63.200 -0.625 0.000 1.045 143 S HN 0.155 nan 8.310 nan 0.000 0.586 144 S N 2.625 118.302 115.700 -0.038 0.000 2.617 144 S HA 0.758 5.232 4.470 0.006 0.000 0.269 144 S C 0.089 174.696 174.600 0.012 0.000 1.292 144 S CA -0.199 58.025 58.200 0.040 0.000 1.010 144 S CB 1.243 64.484 63.200 0.068 0.000 0.944 144 S HN 0.808 nan 8.310 nan 0.000 0.536 145 S N 0.883 116.594 115.700 0.018 0.000 2.596 145 S HA 0.790 5.263 4.470 0.006 0.000 0.270 145 S C -1.585 172.951 174.600 -0.106 0.000 1.155 145 S CA -1.131 56.996 58.200 -0.122 0.000 0.827 145 S CB 1.328 64.413 63.200 -0.192 0.000 1.130 145 S HN 0.935 nan 8.310 nan 0.000 0.467 146 W N -0.152 121.022 121.300 -0.210 0.000 3.062 146 W HA 0.864 5.527 4.660 0.005 0.000 0.336 146 W C -1.410 174.944 176.519 -0.275 0.000 1.224 146 W CA -1.168 56.014 57.345 -0.272 0.000 1.159 146 W CB 1.274 30.600 29.460 -0.222 0.000 1.454 146 W HN 1.252 nan 8.180 nan 0.000 0.569 147 A N 2.193 125.055 122.820 0.069 0.000 2.517 147 A HA 0.705 5.029 4.320 0.006 0.000 0.297 147 A C -1.875 175.615 177.584 -0.157 0.000 1.050 147 A CA -0.873 51.084 52.037 -0.133 0.000 0.694 147 A CB 1.483 20.265 19.000 -0.363 0.000 1.277 147 A HN 0.640 nan 8.150 nan 0.000 0.400 148 L N 1.646 122.628 121.223 -0.402 0.000 2.317 148 L HA 0.679 5.022 4.340 0.006 0.000 0.281 148 L C -1.268 175.072 176.870 -0.884 0.000 1.024 148 L CA -0.365 54.124 54.840 -0.585 0.000 0.810 148 L CB 1.359 42.869 42.059 -0.914 0.000 1.240 148 L HN 0.678 nan 8.230 nan 0.000 0.427 149 F N 0.533 120.400 119.950 -0.138 0.000 2.507 149 F HA 0.304 4.835 4.527 0.007 0.000 0.325 149 F C 0.561 176.558 175.800 0.330 0.000 1.116 149 F CA -0.600 57.459 58.000 0.099 0.000 0.930 149 F CB 2.145 41.203 39.000 0.097 0.000 1.146 149 F HN 0.315 nan 8.300 nan 0.000 0.447 150 S N 1.342 117.407 115.700 0.609 0.000 2.531 150 S HA 0.137 4.610 4.470 0.006 0.000 0.279 150 S C 0.962 175.706 174.600 0.240 0.000 1.305 150 S CA -0.232 58.198 58.200 0.384 0.000 1.058 150 S CB 0.769 64.085 63.200 0.193 0.000 0.899 150 S HN 0.761 nan 8.310 nan 0.000 0.493 151 T N 4.115 118.764 114.554 0.159 0.000 2.894 151 T HA 0.036 4.389 4.350 0.006 0.000 0.258 151 T C 0.436 175.170 174.700 0.058 0.000 1.043 151 T CA 0.703 62.864 62.100 0.102 0.000 1.141 151 T CB -0.195 68.704 68.868 0.052 0.000 0.873 151 T HN 0.610 nan 8.240 nan 0.000 0.449 152 D N 0.676 121.092 120.400 0.027 0.000 2.433 152 D HA 0.215 4.858 4.640 0.006 0.000 0.255 152 D C 1.334 177.648 176.300 0.024 0.000 1.226 152 D CA -0.466 53.541 54.000 0.010 0.000 1.015 152 D CB 0.635 41.426 40.800 -0.015 0.000 1.091 152 D HN -0.166 nan 8.370 nan 0.000 0.527 153 K N 0.377 120.786 120.400 0.015 0.000 2.020 153 K HA -0.108 4.215 4.320 0.006 0.000 0.212 153 K C 0.670 177.278 176.600 0.013 0.000 1.050 153 K CA 1.437 57.736 56.287 0.020 0.000 0.929 153 K CB -0.107 32.399 32.500 0.011 0.000 0.714 153 K HN 0.358 nan 8.250 nan 0.000 0.443 154 R N 0.395 120.885 120.500 -0.016 0.000 2.832 154 R HA 0.250 4.594 4.340 0.006 0.000 0.271 154 R C 0.137 176.361 176.300 -0.128 0.000 0.996 154 R CA -0.448 55.621 56.100 -0.051 0.000 0.977 154 R CB 1.735 32.007 30.300 -0.048 0.000 1.168 154 R HN 0.092 nan 8.270 nan 0.000 0.482 155 S N -0.130 115.417 115.700 -0.254 0.000 2.634 155 S HA 0.076 4.549 4.470 0.006 0.000 0.261 155 S C 1.347 175.747 174.600 -0.335 0.000 1.271 155 S CA -0.854 57.015 58.200 -0.551 0.000 0.985 155 S CB 0.922 63.410 63.200 -1.186 0.000 0.968 155 S HN 0.317 nan 8.310 nan 0.000 0.568 156 V N 1.299 121.021 119.914 -0.320 0.000 2.295 156 V HA -0.165 3.958 4.120 0.006 0.000 0.246 156 V C 2.809 178.834 176.094 -0.116 0.000 1.049 156 V CA 2.494 64.707 62.300 -0.145 0.000 1.024 156 V CB -1.644 30.130 31.823 -0.082 0.000 0.648 156 V HN 1.033 nan 8.190 nan 0.000 0.447 157 T N -0.633 113.843 114.554 -0.130 0.000 2.788 157 T HA -0.255 4.098 4.350 0.006 0.000 0.268 157 T C 1.930 176.593 174.700 -0.060 0.000 1.044 157 T CA 1.607 63.671 62.100 -0.060 0.000 1.139 157 T CB -0.251 68.609 68.868 -0.013 0.000 0.867 157 T HN 0.541 nan 8.240 nan 0.000 0.454 158 Q N 0.466 120.208 119.800 -0.098 0.000 2.167 158 Q HA -0.084 4.260 4.340 0.006 0.000 0.202 158 Q C 2.344 178.317 176.000 -0.046 0.000 0.970 158 Q CA 1.108 56.874 55.803 -0.061 0.000 0.855 158 Q CB -0.062 28.634 28.738 -0.071 0.000 0.911 158 Q HN 0.623 nan 8.270 nan 0.000 0.438 159 E N 0.408 120.574 120.200 -0.057 0.000 2.106 159 E HA -0.139 4.214 4.350 0.006 0.000 0.192 159 E C 1.886 178.474 176.600 -0.020 0.000 0.984 159 E CA 0.739 57.118 56.400 -0.035 0.000 0.806 159 E CB 0.008 29.687 29.700 -0.035 0.000 0.750 159 E HN 0.372 nan 8.360 nan 0.000 0.458 160 I N 1.677 122.235 120.570 -0.020 0.000 2.315 160 I HA -0.211 3.963 4.170 0.006 0.000 0.248 160 I C 1.388 177.503 176.117 -0.005 0.000 1.117 160 I CA 0.784 62.080 61.300 -0.008 0.000 1.404 160 I CB -0.100 37.897 38.000 -0.006 0.000 1.071 160 I HN 0.061 nan 8.210 nan 0.000 0.419 161 N N 0.947 119.642 118.700 -0.008 0.000 2.270 161 N HA -0.028 4.715 4.740 0.006 0.000 0.198 161 N C 0.074 175.581 175.510 -0.004 0.000 1.117 161 N CA 0.132 53.180 53.050 -0.003 0.000 0.845 161 N CB -0.127 38.359 38.487 -0.001 0.000 0.980 161 N HN 0.204 nan 8.380 nan 0.000 0.486 162 N N 1.559 120.255 118.700 -0.007 0.000 2.714 162 N HA -0.213 4.530 4.740 0.006 0.000 0.253 162 N C -1.129 174.378 175.510 -0.004 0.000 1.024 162 N CA 0.626 53.673 53.050 -0.006 0.000 0.726 162 N CB -1.062 37.423 38.487 -0.003 0.000 0.908 162 N HN 0.404 nan 8.380 nan 0.000 0.542 163 Q N -0.054 119.742 119.800 -0.006 0.000 2.301 163 Q HA 0.430 4.774 4.340 0.006 0.000 0.267 163 Q C -0.808 175.192 176.000 -0.001 0.000 1.035 163 Q CA -0.893 54.909 55.803 -0.001 0.000 0.856 163 Q CB 1.338 30.076 28.738 0.000 0.000 1.337 163 Q HN 0.272 nan 8.270 nan 0.000 0.450 164 D N 0.504 120.908 120.400 0.007 0.000 2.229 164 D HA 0.408 5.051 4.640 0.006 0.000 0.249 164 D C -0.757 175.556 176.300 0.021 0.000 1.027 164 D CA -0.267 53.740 54.000 0.012 0.000 0.923 164 D CB 1.603 42.411 40.800 0.014 0.000 1.174 164 D HN 0.592 nan 8.370 nan 0.000 0.443 165 A N 1.370 124.208 122.820 0.030 0.000 2.388 165 A HA 0.217 4.541 4.320 0.006 0.000 0.257 165 A C 1.489 179.103 177.584 0.051 0.000 1.095 165 A CA -0.511 51.556 52.037 0.050 0.000 0.791 165 A CB 0.602 19.642 19.000 0.067 0.000 1.029 165 A HN 0.442 nan 8.150 nan 0.000 0.489 166 V N 1.961 121.910 119.914 0.058 0.000 2.278 166 V HA -0.161 3.963 4.120 0.006 0.000 0.251 166 V C 1.391 177.515 176.094 0.050 0.000 1.062 166 V CA 2.502 64.832 62.300 0.050 0.000 1.038 166 V CB -1.094 30.761 31.823 0.053 0.000 0.646 166 V HN 1.255 nan 8.190 nan 0.000 0.447 167 S N -2.499 113.240 115.700 0.065 0.000 2.661 167 S HA 0.289 4.762 4.470 0.006 0.000 0.268 167 S C -0.559 174.095 174.600 0.089 0.000 1.162 167 S CA -0.437 57.802 58.200 0.064 0.000 0.817 167 S CB 1.442 64.676 63.200 0.057 0.000 1.141 167 S HN 0.169 nan 8.310 nan 0.000 0.477 168 D N 1.162 121.610 120.400 0.081 0.000 2.328 168 D HA 0.143 4.787 4.640 0.006 0.000 0.226 168 D C 1.094 177.472 176.300 0.130 0.000 1.066 168 D CA 1.152 55.213 54.000 0.100 0.000 0.861 168 D CB 0.133 40.972 40.800 0.066 0.000 0.912 168 D HN 0.752 nan 8.370 nan 0.000 0.521 169 T N -3.153 111.484 114.554 0.138 0.000 3.231 169 T HA 0.153 4.506 4.350 0.006 0.000 0.292 169 T C 0.452 175.314 174.700 0.269 0.000 1.001 169 T CA -0.399 61.805 62.100 0.173 0.000 0.920 169 T CB 0.257 69.172 68.868 0.078 0.000 1.140 169 T HN -0.283 nan 8.240 nan 0.000 0.525 170 T N 4.818 119.509 114.554 0.228 0.000 2.771 170 T HA 0.533 4.886 4.350 0.006 0.000 0.281 170 T C -2.820 171.896 174.700 0.027 0.000 0.982 170 T CA -1.261 60.915 62.100 0.127 0.000 0.978 170 T CB 1.462 70.381 68.868 0.084 0.000 0.930 170 T HN 0.078 nan 8.240 nan 0.000 0.447 171 P HA 0.162 nan 4.420 nan 0.000 0.271 171 P C 0.432 177.612 177.300 -0.200 0.000 1.220 171 P CA -0.536 62.138 63.100 -0.711 0.000 0.768 171 P CB 0.207 31.399 31.700 -0.846 0.000 0.848 172 F N 0.474 120.339 119.950 -0.142 0.000 2.780 172 F HA 0.325 4.855 4.527 0.006 0.000 0.299 172 F C 0.521 176.303 175.800 -0.029 0.000 1.146 172 F CA -0.175 57.802 58.000 -0.039 0.000 1.428 172 F CB -0.028 38.959 39.000 -0.022 0.000 1.115 172 F HN 0.200 nan 8.300 nan 0.000 0.583 173 S N -0.086 115.406 115.700 -0.347 0.000 2.543 173 S HA 0.656 5.130 4.470 0.006 0.000 0.274 173 S C -1.453 173.024 174.600 -0.205 0.000 1.149 173 S CA -0.824 57.226 58.200 -0.251 0.000 0.866 173 S CB 0.871 63.993 63.200 -0.130 0.000 1.111 173 S HN 0.466 nan 8.310 nan 0.000 0.457 174 F N 0.300 119.916 119.950 -0.556 0.000 2.744 174 F HA 0.696 5.226 4.527 0.006 0.000 0.311 174 F C -0.426 174.568 175.800 -1.343 0.000 1.144 174 F CA -0.873 56.474 58.000 -1.088 0.000 0.938 174 F CB 0.554 39.134 39.000 -0.699 0.000 1.292 174 F HN 0.500 nan 8.300 nan 0.000 0.444 175 S N 1.291 116.021 115.700 -1.617 0.000 2.617 175 S HA 0.704 5.177 4.470 0.006 0.000 0.269 175 S C 0.044 174.375 174.600 -0.449 0.000 1.292 175 S CA 0.075 57.622 58.200 -1.087 0.000 1.010 175 S CB 1.069 63.543 63.200 -1.210 0.000 0.944 175 S HN 2.622 nan 8.310 nan 0.000 0.536 176 S N 1.129 116.648 115.700 -0.302 0.000 3.849 176 S HA -0.187 4.286 4.470 0.006 0.000 0.654 176 S C 0.224 174.761 174.600 -0.106 0.000 1.808 176 S CA 0.550 58.661 58.200 -0.148 0.000 1.951 176 S CB -1.450 61.694 63.200 -0.094 0.000 0.330 176 S HN 0.969 nan 8.310 nan 0.000 1.627 177 K N 0.691 121.043 120.400 -0.080 0.000 2.418 177 K HA 0.143 4.466 4.320 0.006 0.000 0.195 177 K C 0.742 177.116 176.600 -0.377 0.000 1.035 177 K CA 1.007 57.167 56.287 -0.212 0.000 1.003 177 K CB -0.112 32.244 32.500 -0.240 0.000 0.793 177 K HN 0.593 nan 8.250 nan 0.000 0.494 178 H N -1.288 117.843 119.070 0.101 0.000 2.980 178 H HA 0.563 5.122 4.556 0.006 0.000 0.367 178 H C -1.292 173.835 175.328 -0.336 0.000 1.206 178 H CA -1.010 55.000 56.048 -0.063 0.000 1.126 178 H CB 2.240 31.951 29.762 -0.084 0.000 1.838 178 H HN -0.027 nan 8.280 nan 0.000 0.552 179 A N 1.410 123.915 122.820 -0.525 0.000 2.427 179 A HA 0.555 4.879 4.320 0.006 0.000 0.298 179 A C -0.779 176.583 177.584 -0.371 0.000 1.036 179 A CA -0.629 51.022 52.037 -0.644 0.000 0.701 179 A CB 1.434 19.664 19.000 -1.284 0.000 1.250 179 A HN 0.542 nan 8.150 nan 0.000 0.412 180 T N 2.244 116.662 114.554 -0.227 0.000 2.807 180 T HA 0.595 4.948 4.350 0.006 0.000 0.279 180 T C -0.676 173.991 174.700 -0.056 0.000 0.993 180 T CA -0.019 62.012 62.100 -0.115 0.000 0.970 180 T CB 0.751 69.584 68.868 -0.059 0.000 0.950 180 T HN 0.392 nan 8.240 nan 0.000 0.441 181 I N 3.457 124.019 120.570 -0.014 0.000 2.382 181 I HA 0.267 4.440 4.170 0.006 0.000 0.285 181 I C 0.335 176.473 176.117 0.036 0.000 1.007 181 I CA -0.599 60.725 61.300 0.040 0.000 1.142 181 I CB 1.285 39.327 38.000 0.071 0.000 1.289 181 I HN 0.436 nan 8.210 nan 0.000 0.453 182 E N 5.537 125.774 120.200 0.062 0.000 2.373 182 E HA 0.198 4.552 4.350 0.006 0.000 0.263 182 E C 0.852 177.471 176.600 0.031 0.000 1.073 182 E CA -0.397 56.036 56.400 0.055 0.000 0.894 182 E CB 0.886 30.641 29.700 0.092 0.000 1.008 182 E HN 0.290 nan 8.360 nan 0.000 0.420 183 K N 1.739 122.151 120.400 0.019 0.000 2.113 183 K HA -0.172 4.152 4.320 0.006 0.000 0.208 183 K C 1.332 177.929 176.600 -0.006 0.000 1.047 183 K CA 1.214 57.503 56.287 0.004 0.000 0.928 183 K CB -0.303 32.200 32.500 0.004 0.000 0.716 183 K HN 0.542 nan 8.250 nan 0.000 0.446 184 N N 0.981 119.688 118.700 0.011 0.000 2.381 184 N HA -0.171 4.572 4.740 0.006 0.000 0.182 184 N C 1.240 176.733 175.510 -0.030 0.000 1.025 184 N CA 0.979 54.032 53.050 0.005 0.000 0.888 184 N CB -0.195 38.314 38.487 0.037 0.000 0.965 184 N HN 0.380 nan 8.380 nan 0.000 0.438 185 E N 0.841 121.019 120.200 -0.035 0.000 2.152 185 E HA 0.009 4.362 4.350 0.006 0.000 0.192 185 E C 2.079 178.523 176.600 -0.259 0.000 0.983 185 E CA 0.550 56.853 56.400 -0.160 0.000 0.818 185 E CB -0.110 29.532 29.700 -0.098 0.000 0.758 185 E HN 0.395 nan 8.360 nan 0.000 0.467 186 I N 1.720 122.198 120.570 -0.155 0.000 2.181 186 I HA -0.360 3.813 4.170 0.006 0.000 0.247 186 I C 2.689 178.704 176.117 -0.170 0.000 1.081 186 I CA 1.606 62.817 61.300 -0.149 0.000 1.340 186 I CB -0.669 37.286 38.000 -0.076 0.000 1.036 186 I HN 0.161 nan 8.210 nan 0.000 0.417 187 S N 1.135 116.746 115.700 -0.148 0.000 2.368 187 S HA -0.099 4.375 4.470 0.006 0.000 0.224 187 S C 1.980 176.462 174.600 -0.196 0.000 1.029 187 S CA 0.834 58.955 58.200 -0.132 0.000 0.988 187 S CB -0.783 62.363 63.200 -0.090 0.000 0.838 187 S HN 0.436 nan 8.310 nan 0.000 0.462 188 I N 1.070 121.459 120.570 -0.301 0.000 2.179 188 I HA -0.141 4.033 4.170 0.006 0.000 0.242 188 I C 2.578 178.386 176.117 -0.516 0.000 1.088 188 I CA 1.204 62.242 61.300 -0.437 0.000 1.357 188 I CB -0.500 37.092 38.000 -0.682 0.000 1.051 188 I HN 0.291 nan 8.210 nan 0.000 0.409 189 L N 0.799 121.648 121.223 -0.622 0.000 1.994 189 L HA -0.245 4.098 4.340 0.006 0.000 0.208 189 L C 2.562 179.301 176.870 -0.218 0.000 1.071 189 L CA 1.899 56.448 54.840 -0.485 0.000 0.745 189 L CB -0.784 40.976 42.059 -0.499 0.000 0.892 189 L HN 0.223 nan 8.230 nan 0.000 0.431 190 Q N -0.682 119.018 119.800 -0.167 0.000 2.096 190 Q HA -0.206 4.137 4.340 0.006 0.000 0.204 190 Q C 1.997 177.975 176.000 -0.038 0.000 0.982 190 Q CA 1.719 57.478 55.803 -0.074 0.000 0.850 190 Q CB -0.279 28.423 28.738 -0.060 0.000 0.901 190 Q HN 0.585 nan 8.270 nan 0.000 0.422 191 N N 0.613 119.275 118.700 -0.064 0.000 2.142 191 N HA -0.127 4.617 4.740 0.006 0.000 0.186 191 N C 1.715 177.252 175.510 0.045 0.000 1.023 191 N CA 0.723 53.766 53.050 -0.013 0.000 0.852 191 N CB -0.235 38.225 38.487 -0.044 0.000 0.998 191 N HN 0.128 nan 8.380 nan 0.000 0.424 192 L N 1.774 122.990 121.223 -0.012 0.000 2.131 192 L HA -0.043 4.300 4.340 0.006 0.000 0.210 192 L C 2.196 179.193 176.870 0.212 0.000 1.092 192 L CA 1.384 56.272 54.840 0.079 0.000 0.759 192 L CB -0.275 41.778 42.059 -0.010 0.000 0.903 192 L HN 0.019 nan 8.230 nan 0.000 0.435 193 R N -0.601 119.972 120.500 0.121 0.000 2.066 193 R HA -0.175 4.169 4.340 0.006 0.000 0.232 193 R C 2.344 178.730 176.300 0.143 0.000 1.131 193 R CA 1.592 57.772 56.100 0.132 0.000 0.955 193 R CB -0.273 30.073 30.300 0.077 0.000 0.851 193 R HN 0.327 nan 8.270 nan 0.000 0.432 194 K N -0.170 120.304 120.400 0.124 0.000 2.097 194 K HA -0.219 4.104 4.320 0.006 0.000 0.206 194 K C 1.880 178.567 176.600 0.146 0.000 1.049 194 K CA 1.578 57.930 56.287 0.109 0.000 0.933 194 K CB -0.206 32.346 32.500 0.087 0.000 0.717 194 K HN 0.215 nan 8.250 nan 0.000 0.442 195 W N 1.115 122.434 121.300 0.032 0.000 2.355 195 W HA -0.156 4.508 4.660 0.007 0.000 0.309 195 W C 1.963 178.553 176.519 0.119 0.000 1.206 195 W CA 2.233 59.599 57.345 0.034 0.000 1.284 195 W CB -0.414 29.029 29.460 -0.028 0.000 1.145 195 W HN 0.168 nan 8.180 nan 0.000 0.502 196 A N 0.782 123.780 122.820 0.295 0.000 1.908 196 A HA -0.281 4.043 4.320 0.006 0.000 0.218 196 A C 1.914 179.595 177.584 0.162 0.000 1.181 196 A CA 2.070 54.255 52.037 0.247 0.000 0.627 196 A CB -1.091 18.117 19.000 0.347 0.000 0.818 196 A HN 0.469 nan 8.150 nan 0.000 0.445 197 N N -0.265 118.488 118.700 0.088 0.000 2.188 197 N HA -0.143 4.600 4.740 0.006 0.000 0.184 197 N C 1.928 177.457 175.510 0.032 0.000 1.018 197 N CA 1.517 54.607 53.050 0.066 0.000 0.858 197 N CB -0.369 38.143 38.487 0.041 0.000 0.989 197 N HN 0.692 nan 8.380 nan 0.000 0.426 198 Q N -0.539 119.233 119.800 -0.047 0.000 2.119 198 Q HA -0.151 4.192 4.340 0.006 0.000 0.201 198 Q C 1.717 177.665 176.000 -0.087 0.000 0.972 198 Q CA 1.027 56.783 55.803 -0.078 0.000 0.847 198 Q CB -0.240 28.431 28.738 -0.113 0.000 0.903 198 Q HN 0.408 nan 8.270 nan 0.000 0.433 199 Y N 0.511 120.554 120.300 -0.427 0.000 2.114 199 Y HA -0.224 4.330 4.550 0.008 0.000 0.284 199 Y C 1.723 177.558 175.900 -0.108 0.000 1.143 199 Y CA 1.305 59.143 58.100 -0.436 0.000 1.135 199 Y CB -0.453 37.349 38.460 -1.096 0.000 0.980 199 Y HN -0.018 nan 8.280 nan 0.000 0.499 200 F N 0.209 120.029 119.950 -0.216 0.000 2.293 200 F HA -0.151 4.380 4.527 0.006 0.000 0.300 200 F C 2.775 178.493 175.800 -0.136 0.000 1.086 200 F CA 1.570 59.452 58.000 -0.197 0.000 1.375 200 F CB -0.693 38.279 39.000 -0.046 0.000 1.045 200 F HN 0.211 nan 8.300 nan 0.000 0.516 201 S N -2.357 113.370 115.700 0.045 0.000 2.496 201 S HA -0.023 4.451 4.470 0.006 0.000 0.224 201 S C 1.811 176.356 174.600 -0.092 0.000 0.996 201 S CA 0.908 59.099 58.200 -0.014 0.000 0.927 201 S CB -0.260 62.937 63.200 -0.006 0.000 0.774 201 S HN 0.164 nan 8.310 nan 0.000 0.524 202 S N -0.224 115.395 115.700 -0.134 0.000 2.475 202 S HA 0.384 4.858 4.470 0.006 0.000 0.224 202 S C -0.360 173.917 174.600 -0.539 0.000 1.042 202 S CA -0.107 57.908 58.200 -0.308 0.000 0.935 202 S CB -0.068 62.945 63.200 -0.311 0.000 0.801 202 S HN 0.611 nan 8.310 nan 0.000 0.509 203 Y N 0.099 120.267 120.300 -0.221 0.000 2.598 203 Y HA 0.444 4.998 4.550 0.006 0.000 0.340 203 Y C 1.443 177.153 175.900 -0.318 0.000 1.038 203 Y CA -0.972 56.982 58.100 -0.244 0.000 1.100 203 Y CB 1.003 39.295 38.460 -0.279 0.000 1.281 203 Y HN -0.177 nan 8.280 nan 0.000 0.488 204 S N -0.335 115.337 115.700 -0.048 0.000 2.402 204 S HA -0.134 4.339 4.470 0.006 0.000 0.229 204 S C 1.477 175.972 174.600 -0.175 0.000 1.021 204 S CA 1.332 59.479 58.200 -0.088 0.000 0.974 204 S CB -0.197 63.008 63.200 0.008 0.000 0.800 204 S HN 0.694 nan 8.310 nan 0.000 0.484 205 V N -0.154 119.602 119.914 -0.263 0.000 0.516 205 V HA -0.257 3.866 4.120 0.006 0.000 0.092 205 V C 0.199 176.284 176.094 -0.015 0.000 2.243 205 V CA 1.606 63.686 62.300 -0.366 0.000 3.573 205 V CB -1.005 30.301 31.823 -0.860 0.000 0.862 205 V HN 0.453 nan 8.190 nan 0.000 0.902 206 I N 3.112 123.735 120.570 0.088 0.000 2.256 206 I HA 0.312 4.485 4.170 0.006 0.000 0.294 206 I C 0.926 177.199 176.117 0.260 0.000 1.127 206 I CA 0.650 62.076 61.300 0.210 0.000 1.247 206 I CB 0.102 38.276 38.000 0.290 0.000 1.460 206 I HN 0.614 nan 8.210 nan 0.000 0.511 207 S N 3.419 119.249 115.700 0.217 0.000 2.608 207 S HA 0.097 4.570 4.470 0.006 0.000 0.261 207 S C 1.488 176.186 174.600 0.163 0.000 1.314 207 S CA -0.211 58.099 58.200 0.182 0.000 0.992 207 S CB 0.835 64.109 63.200 0.123 0.000 0.935 207 S HN 0.676 nan 8.310 nan 0.000 0.564 208 S N 0.331 116.030 115.700 -0.001 0.000 2.440 208 S HA -0.195 4.278 4.470 0.006 0.000 0.238 208 S C 1.190 175.577 174.600 -0.355 0.000 1.010 208 S CA 1.192 59.188 58.200 -0.340 0.000 0.972 208 S CB -0.812 62.265 63.200 -0.206 0.000 0.774 208 S HN 0.885 nan 8.310 nan 0.000 0.501 209 D N 0.797 121.128 120.400 -0.115 0.000 2.349 209 D HA 0.001 4.644 4.640 0.006 0.000 0.224 209 D C 1.294 177.600 176.300 0.009 0.000 1.029 209 D CA 0.229 54.195 54.000 -0.056 0.000 0.879 209 D CB -0.301 40.506 40.800 0.011 0.000 0.906 209 D HN 0.509 nan 8.370 nan 0.000 0.528 210 M N -0.277 119.356 119.600 0.055 0.000 2.383 210 M HA 0.186 4.670 4.480 0.006 0.000 0.247 210 M C -0.752 175.736 176.300 0.314 0.000 1.117 210 M CA -0.270 55.148 55.300 0.196 0.000 0.995 210 M CB 0.149 32.901 32.600 0.253 0.000 1.480 210 M HN 0.043 nan 8.290 nan 0.000 0.485 211 Y N -4.001 116.350 120.300 0.085 0.000 2.713 211 Y HA 0.625 5.178 4.550 0.005 0.000 0.335 211 Y C -1.109 174.831 175.900 0.066 0.000 1.222 211 Y CA -1.435 56.723 58.100 0.096 0.000 1.061 211 Y CB 0.634 39.151 38.460 0.095 0.000 1.314 211 Y HN -0.267 nan 8.280 nan 0.000 0.453 212 T N 1.752 116.430 114.554 0.207 0.000 2.856 212 T HA 0.741 5.095 4.350 0.006 0.000 0.283 212 T C -0.228 174.492 174.700 0.034 0.000 1.008 212 T CA -0.310 61.790 62.100 -0.000 0.000 0.997 212 T CB 1.422 70.203 68.868 -0.145 0.000 0.992 212 T HN 0.952 nan 8.240 nan 0.000 0.454 213 A N 2.920 125.719 122.820 -0.036 0.000 2.488 213 A HA 0.332 4.656 4.320 0.006 0.000 0.249 213 A C 1.529 179.080 177.584 -0.055 0.000 1.083 213 A CA -0.294 51.747 52.037 0.007 0.000 0.768 213 A CB -0.311 18.682 19.000 -0.012 0.000 1.017 213 A HN 1.011 nan 8.150 nan 0.000 0.496 214 L N 1.905 123.124 121.223 -0.007 0.000 2.129 214 L HA -0.223 4.121 4.340 0.006 0.000 0.212 214 L C 2.261 179.193 176.870 0.104 0.000 1.087 214 L CA 1.606 56.423 54.840 -0.038 0.000 0.757 214 L CB -0.498 41.606 42.059 0.076 0.000 0.896 214 L HN 0.979 nan 8.230 nan 0.000 0.434 215 N N -0.530 118.229 118.700 0.098 0.000 2.521 215 N HA -0.128 4.615 4.740 0.006 0.000 0.188 215 N C 1.036 176.558 175.510 0.020 0.000 1.146 215 N CA 0.679 53.794 53.050 0.107 0.000 0.893 215 N CB 0.072 38.602 38.487 0.073 0.000 0.975 215 N HN 0.253 nan 8.380 nan 0.000 0.451 216 K N -0.402 119.961 120.400 -0.061 0.000 2.402 216 K HA 0.339 4.663 4.320 0.006 0.000 0.204 216 K C 1.369 177.816 176.600 -0.254 0.000 1.056 216 K CA 0.285 56.493 56.287 -0.132 0.000 1.069 216 K CB 0.521 32.943 32.500 -0.131 0.000 0.888 216 K HN 0.165 nan 8.250 nan 0.000 0.546 217 A N 1.493 124.127 122.820 -0.311 0.000 1.948 217 A HA -0.249 4.074 4.320 0.006 0.000 0.220 217 A C 2.144 179.498 177.584 -0.385 0.000 1.177 217 A CA 1.755 53.445 52.037 -0.579 0.000 0.636 217 A CB -0.378 18.373 19.000 -0.416 0.000 0.815 217 A HN 0.408 nan 8.150 nan 0.000 0.449 218 Q N -0.962 118.584 119.800 -0.424 0.000 2.436 218 Q HA 0.076 4.419 4.340 0.006 0.000 0.209 218 Q C 1.716 177.512 176.000 -0.342 0.000 0.965 218 Q CA 0.883 56.246 55.803 -0.733 0.000 0.910 218 Q CB -0.231 27.970 28.738 -0.896 0.000 0.980 218 Q HN 0.635 nan 8.270 nan 0.000 0.491 219 A N -0.223 122.456 122.820 -0.236 0.000 2.218 219 A HA 0.061 4.384 4.320 0.006 0.000 0.209 219 A C 0.509 178.035 177.584 -0.097 0.000 1.168 219 A CA -0.102 51.850 52.037 -0.142 0.000 0.804 219 A CB 0.232 19.160 19.000 -0.119 0.000 0.834 219 A HN 0.248 nan 8.150 nan 0.000 0.482 220 Q N 0.244 119.979 119.800 -0.109 0.000 2.314 220 Q HA 0.150 4.493 4.340 0.006 0.000 0.258 220 Q C 0.451 176.497 176.000 0.077 0.000 0.954 220 Q CA 0.123 55.925 55.803 -0.003 0.000 0.890 220 Q CB 1.294 30.061 28.738 0.049 0.000 1.210 220 Q HN 0.435 nan 8.270 nan 0.000 0.410 221 K N 0.910 121.360 120.400 0.083 0.000 2.062 221 K HA -0.061 4.263 4.320 0.006 0.000 0.205 221 K C 1.012 177.685 176.600 0.120 0.000 1.051 221 K CA 1.272 57.609 56.287 0.085 0.000 0.941 221 K CB 0.260 32.799 32.500 0.065 0.000 0.719 221 K HN 0.732 nan 8.250 nan 0.000 0.440 222 G N 0.293 109.185 108.800 0.153 0.000 3.340 222 G HA2 0.065 4.029 3.960 0.006 0.000 0.176 222 G HA3 0.065 4.029 3.960 0.006 0.000 0.176 222 G C -1.143 173.876 174.900 0.197 0.000 1.103 222 G CA -0.327 44.863 45.100 0.150 0.000 0.779 222 G HN 0.282 nan 8.290 nan 0.000 0.673 223 D N -0.324 120.143 120.400 0.112 0.000 2.387 223 D HA 0.544 5.187 4.640 0.006 0.000 0.251 223 D C -0.545 175.800 176.300 0.076 0.000 1.141 223 D CA -0.159 53.823 54.000 -0.031 0.000 0.987 223 D CB 1.595 42.361 40.800 -0.057 0.000 1.116 223 D HN 0.369 nan 8.370 nan 0.000 0.491 224 F N -2.500 117.485 119.950 0.058 0.000 2.831 224 F HA 0.495 5.026 4.527 0.005 0.000 0.318 224 F C -1.416 174.418 175.800 0.056 0.000 1.174 224 F CA -1.207 56.825 58.000 0.054 0.000 0.918 224 F CB 0.891 39.914 39.000 0.039 0.000 1.364 224 F HN 0.022 nan 8.300 nan 0.000 0.475 225 D N 0.737 121.329 120.400 0.319 0.000 2.299 225 D HA 0.693 5.337 4.640 0.006 0.000 0.243 225 D C -0.925 175.579 176.300 0.340 0.000 0.982 225 D CA -0.350 53.784 54.000 0.223 0.000 0.924 225 D CB 2.615 43.532 40.800 0.195 0.000 1.238 225 D HN 0.447 nan 8.370 nan 0.000 0.484 226 V N 0.547 120.573 119.914 0.187 0.000 2.962 226 V HA 0.491 4.614 4.120 0.006 0.000 0.313 226 V C -0.493 175.575 176.094 -0.044 0.000 1.099 226 V CA -0.801 61.582 62.300 0.138 0.000 0.971 226 V CB 2.561 34.437 31.823 0.088 0.000 1.028 226 V HN 0.301 nan 8.190 nan 0.000 0.430 227 V N 2.695 122.495 119.914 -0.191 0.000 2.447 227 V HA 0.909 5.032 4.120 0.006 0.000 0.292 227 V C -0.039 175.954 176.094 -0.169 0.000 1.021 227 V CA -0.013 62.096 62.300 -0.319 0.000 0.850 227 V CB 1.216 32.523 31.823 -0.859 0.000 1.005 227 V HN 1.147 nan 8.190 nan 0.000 0.426 228 A N 4.482 127.253 122.820 -0.082 0.000 2.602 228 A HA 0.840 5.163 4.320 0.006 0.000 0.290 228 A C -1.043 176.516 177.584 -0.042 0.000 1.114 228 A CA -0.867 51.139 52.037 -0.052 0.000 0.683 228 A CB 1.904 20.890 19.000 -0.022 0.000 1.281 228 A HN 0.642 nan 8.150 nan 0.000 0.416 229 K N 0.797 121.173 120.400 -0.040 0.000 2.143 229 K HA 0.609 4.932 4.320 0.006 0.000 0.272 229 K C -1.032 175.546 176.600 -0.037 0.000 1.001 229 K CA -0.417 55.847 56.287 -0.039 0.000 0.915 229 K CB 0.562 33.037 32.500 -0.041 0.000 1.047 229 K HN 0.566 nan 8.250 nan 0.000 0.458 230 I N 6.124 126.672 120.570 -0.037 0.000 2.363 230 I HA -0.034 4.139 4.170 0.006 0.000 0.292 230 I C 0.658 176.760 176.117 -0.026 0.000 1.075 230 I CA -0.339 60.939 61.300 -0.037 0.000 1.333 230 I CB 0.819 38.791 38.000 -0.046 0.000 1.415 230 I HN 0.663 nan 8.210 nan 0.000 0.502 231 L N 5.255 126.464 121.223 -0.024 0.000 2.307 231 L HA 0.169 4.513 4.340 0.006 0.000 0.211 231 L C 0.585 177.467 176.870 0.018 0.000 1.099 231 L CA 1.182 56.017 54.840 -0.008 0.000 0.816 231 L CB -0.357 41.693 42.059 -0.016 0.000 0.952 231 L HN 0.654 nan 8.230 nan 0.000 0.455 232 Q N -1.100 118.712 119.800 0.021 0.000 2.438 232 Q HA 0.400 4.744 4.340 0.006 0.000 0.272 232 Q C -2.019 174.014 176.000 0.055 0.000 0.994 232 Q CA -0.377 55.455 55.803 0.048 0.000 0.887 232 Q CB 2.171 30.956 28.738 0.078 0.000 1.432 232 Q HN -0.215 nan 8.270 nan 0.000 0.392 233 V N 3.494 123.438 119.914 0.051 0.000 2.325 233 V HA 0.293 4.416 4.120 0.006 0.000 0.280 233 V C -0.984 175.148 176.094 0.063 0.000 1.016 233 V CA -0.569 61.759 62.300 0.046 0.000 0.818 233 V CB 0.944 32.774 31.823 0.010 0.000 1.019 233 V HN 0.736 nan 8.190 nan 0.000 0.434 234 H N 3.283 122.332 119.070 -0.035 0.000 2.541 234 H HA 0.387 4.946 4.556 0.006 0.000 0.316 234 H C 0.074 175.335 175.328 -0.112 0.000 1.043 234 H CA -0.452 55.530 56.048 -0.110 0.000 1.232 234 H CB 1.120 30.799 29.762 -0.138 0.000 1.406 234 H HN 0.711 nan 8.280 nan 0.000 0.469 235 E N 5.191 125.061 120.200 -0.549 0.000 2.159 235 E HA -0.011 4.343 4.350 0.006 0.000 0.272 235 E C 0.318 176.517 176.600 -0.669 0.000 1.138 235 E CA -0.225 55.909 56.400 -0.443 0.000 0.915 235 E CB 0.355 29.891 29.700 -0.274 0.000 1.028 235 E HN 0.698 nan 8.360 nan 0.000 0.423 236 L N 4.889 125.865 121.223 -0.412 0.000 2.131 236 L HA 0.051 4.394 4.340 0.006 0.000 0.206 236 L C -0.098 176.696 176.870 -0.128 0.000 1.087 236 L CA 1.876 56.557 54.840 -0.264 0.000 0.767 236 L CB -0.052 41.963 42.059 -0.073 0.000 0.917 236 L HN 0.789 nan 8.230 nan 0.000 0.441 237 D N -4.659 115.681 120.400 -0.101 0.000 2.865 237 D HA 0.014 4.658 4.640 0.006 0.000 0.343 237 D C 0.567 176.784 176.300 -0.139 0.000 1.372 237 D CA -0.137 53.821 54.000 -0.071 0.000 0.862 237 D CB -0.023 40.782 40.800 0.008 0.000 1.425 237 D HN -0.052 nan 8.370 nan 0.000 0.501 238 E N -1.306 118.731 120.200 -0.272 0.000 2.171 238 E HA -0.241 4.112 4.350 0.006 0.000 0.197 238 E C 0.273 176.577 176.600 -0.493 0.000 0.997 238 E CA 1.533 57.639 56.400 -0.491 0.000 0.810 238 E CB -0.093 29.118 29.700 -0.815 0.000 0.738 238 E HN 0.567 nan 8.360 nan 0.000 0.467 239 Y N -1.162 119.120 120.300 -0.029 0.000 2.527 239 Y HA 0.367 4.920 4.550 0.006 0.000 0.247 239 Y C -0.190 175.687 175.900 -0.038 0.000 1.138 239 Y CA -0.528 57.551 58.100 -0.035 0.000 1.228 239 Y CB 0.581 39.018 38.460 -0.038 0.000 1.252 239 Y HN -0.199 nan 8.280 nan 0.000 0.531 240 T N 1.251 115.870 114.554 0.108 0.000 2.881 240 T HA 0.375 4.728 4.350 0.006 0.000 0.290 240 T C -0.696 174.007 174.700 0.005 0.000 1.000 240 T CA -0.875 61.263 62.100 0.064 0.000 0.978 240 T CB 1.759 70.673 68.868 0.076 0.000 0.997 240 T HN -0.015 nan 8.240 nan 0.000 0.443 241 N N 2.013 120.726 118.700 0.021 0.000 2.456 241 N HA 0.321 5.065 4.740 0.006 0.000 0.296 241 N C -0.614 174.920 175.510 0.040 0.000 1.102 241 N CA -0.590 52.460 53.050 0.000 0.000 0.924 241 N CB 2.027 40.528 38.487 0.023 0.000 1.186 241 N HN 0.710 nan 8.380 nan 0.000 0.492 242 E N 2.109 122.341 120.200 0.053 0.000 2.145 242 E HA 0.231 4.584 4.350 0.006 0.000 0.262 242 E C -1.047 175.652 176.600 0.165 0.000 0.883 242 E CA -0.653 55.825 56.400 0.130 0.000 0.748 242 E CB 0.721 30.524 29.700 0.171 0.000 1.140 242 E HN 0.239 nan 8.360 nan 0.000 0.417 243 L N 4.261 125.570 121.223 0.144 0.000 2.326 243 L HA 0.309 4.653 4.340 0.006 0.000 0.278 243 L C 0.187 177.125 176.870 0.115 0.000 1.092 243 L CA 0.181 55.082 54.840 0.101 0.000 0.810 243 L CB 1.054 43.136 42.059 0.038 0.000 1.153 243 L HN 0.444 nan 8.230 nan 0.000 0.439 244 K N 4.535 124.953 120.400 0.031 0.000 2.316 244 K HA 0.595 4.918 4.320 0.006 0.000 0.267 244 K C -1.377 175.136 176.600 -0.144 0.000 1.025 244 K CA -0.434 55.739 56.287 -0.191 0.000 0.896 244 K CB 0.560 32.991 32.500 -0.116 0.000 1.124 244 K HN 0.518 nan 8.250 nan 0.000 0.451 245 L N 3.317 124.446 121.223 -0.157 0.000 2.330 245 L HA 0.589 4.933 4.340 0.006 0.000 0.271 245 L C -0.482 176.364 176.870 -0.040 0.000 1.013 245 L CA -0.953 53.851 54.840 -0.060 0.000 0.816 245 L CB 1.834 43.890 42.059 -0.005 0.000 1.287 245 L HN 0.554 nan 8.230 nan 0.000 0.435 246 K N 1.488 121.878 120.400 -0.016 0.000 2.553 246 K HA 0.301 4.624 4.320 0.006 0.000 0.250 246 K C -1.782 174.823 176.600 0.008 0.000 0.953 246 K CA -0.588 55.702 56.287 0.005 0.000 0.800 246 K CB 1.942 34.431 32.500 -0.018 0.000 1.243 246 K HN 0.733 nan 8.250 nan 0.000 0.435 247 D N 2.439 122.858 120.400 0.033 0.000 2.616 247 D HA 0.274 4.917 4.640 0.006 0.000 0.260 247 D C 0.798 177.115 176.300 0.029 0.000 1.158 247 D CA -0.364 53.651 54.000 0.024 0.000 1.085 247 D CB 0.669 41.498 40.800 0.048 0.000 1.222 247 D HN 0.405 nan 8.370 nan 0.000 0.626 248 A N -0.326 122.518 122.820 0.039 0.000 2.070 248 A HA -0.106 4.217 4.320 0.006 0.000 0.220 248 A C 1.964 179.570 177.584 0.037 0.000 1.159 248 A CA 2.104 54.162 52.037 0.036 0.000 0.656 248 A CB -1.005 18.027 19.000 0.054 0.000 0.800 248 A HN 0.595 nan 8.150 nan 0.000 0.453 249 S N -1.903 113.827 115.700 0.050 0.000 2.561 249 S HA 0.327 4.800 4.470 0.006 0.000 0.225 249 S C 1.523 176.147 174.600 0.039 0.000 0.977 249 S CA 1.152 59.378 58.200 0.042 0.000 0.926 249 S CB -0.395 62.835 63.200 0.050 0.000 0.769 249 S HN 1.887 nan 8.310 nan 0.000 0.533 250 G N 0.095 108.918 108.800 0.037 0.000 2.179 250 G HA2 -0.235 3.728 3.960 0.006 0.000 0.260 250 G HA3 -0.235 3.728 3.960 0.006 0.000 0.260 250 G C -0.022 174.905 174.900 0.045 0.000 0.977 250 G CA 0.185 45.303 45.100 0.029 0.000 0.641 250 G HN 0.550 nan 8.290 nan 0.000 0.533 251 Q N 0.206 120.055 119.800 0.082 0.000 2.293 251 Q HA 0.543 4.887 4.340 0.006 0.000 0.251 251 Q C 0.168 176.249 176.000 0.136 0.000 0.930 251 Q CA -0.144 55.733 55.803 0.125 0.000 0.893 251 Q CB 1.705 30.581 28.738 0.230 0.000 1.215 251 Q HN 0.248 nan 8.270 nan 0.000 0.425 252 V N 4.421 124.373 119.914 0.063 0.000 2.472 252 V HA 0.487 4.611 4.120 0.006 0.000 0.290 252 V C -0.565 175.493 176.094 -0.060 0.000 1.037 252 V CA -0.309 61.981 62.300 -0.017 0.000 0.908 252 V CB 0.924 32.681 31.823 -0.111 0.000 0.985 252 V HN 0.585 nan 8.190 nan 0.000 0.454 253 F N 2.947 122.790 119.950 -0.179 0.000 2.613 253 F HA 0.672 5.203 4.527 0.006 0.000 0.314 253 F C -0.637 174.993 175.800 -0.284 0.000 1.075 253 F CA -0.736 57.195 58.000 -0.115 0.000 0.945 253 F CB 2.117 41.125 39.000 0.013 0.000 1.310 253 F HN 0.322 nan 8.300 nan 0.000 0.467 254 Y N 0.113 120.530 120.300 0.194 0.000 2.509 254 Y HA 0.667 5.220 4.550 0.006 0.000 0.341 254 Y C 0.155 176.138 175.900 0.138 0.000 1.038 254 Y CA -0.720 57.451 58.100 0.119 0.000 1.089 254 Y CB 2.420 40.910 38.460 0.049 0.000 1.241 254 Y HN 0.489 nan 8.280 nan 0.000 0.468 255 T N 2.469 117.173 114.554 0.250 0.000 2.942 255 T HA 0.495 4.848 4.350 0.006 0.000 0.327 255 T C -1.704 173.073 174.700 0.128 0.000 1.360 255 T CA -0.713 61.481 62.100 0.157 0.000 1.055 255 T CB 0.666 69.592 68.868 0.097 0.000 1.261 255 T HN 0.513 nan 8.240 nan 0.000 0.485 256 L N 3.165 124.448 121.223 0.099 0.000 2.305 256 L HA 0.611 4.954 4.340 0.006 0.000 0.281 256 L C 0.311 177.247 176.870 0.110 0.000 1.085 256 L CA -0.567 54.327 54.840 0.089 0.000 0.813 256 L CB 1.577 43.673 42.059 0.062 0.000 1.157 256 L HN 0.565 nan 8.230 nan 0.000 0.436 257 S N 4.794 120.572 115.700 0.129 0.000 2.733 257 S HA 0.467 4.940 4.470 0.006 0.000 0.307 257 S C -0.380 174.319 174.600 0.165 0.000 1.127 257 S CA -0.716 57.624 58.200 0.233 0.000 1.097 257 S CB 0.417 63.747 63.200 0.216 0.000 1.003 257 S HN 0.460 nan 8.310 nan 0.000 0.477 258 L N 5.557 126.823 121.223 0.072 0.000 2.525 258 L HA 0.110 4.454 4.340 0.006 0.000 0.278 258 L C 1.684 178.555 176.870 0.001 0.000 1.218 258 L CA -0.035 54.792 54.840 -0.021 0.000 0.878 258 L CB 0.397 42.362 42.059 -0.157 0.000 1.127 258 L HN 0.735 nan 8.230 nan 0.000 0.492 259 K N 2.162 122.581 120.400 0.032 0.000 2.026 259 K HA -0.209 4.114 4.320 0.006 0.000 0.208 259 K C 1.730 178.348 176.600 0.030 0.000 1.048 259 K CA 1.111 57.423 56.287 0.042 0.000 0.929 259 K CB -0.128 32.392 32.500 0.033 0.000 0.713 259 K HN 0.453 nan 8.250 nan 0.000 0.439 260 L N 1.912 123.137 121.223 0.003 0.000 2.056 260 L HA -0.147 4.197 4.340 0.006 0.000 0.207 260 L C 2.207 179.066 176.870 -0.018 0.000 1.078 260 L CA 1.812 56.655 54.840 0.005 0.000 0.749 260 L CB -0.323 41.736 42.059 -0.000 0.000 0.901 260 L HN 0.022 nan 8.230 nan 0.000 0.433 261 K N -1.077 119.207 120.400 -0.194 0.000 2.062 261 K HA -0.088 4.236 4.320 0.006 0.000 0.205 261 K C 0.122 176.565 176.600 -0.262 0.000 1.051 261 K CA 1.172 57.189 56.287 -0.451 0.000 0.941 261 K CB -0.062 31.763 32.500 -1.126 0.000 0.719 261 K HN 0.332 nan 8.250 nan 0.000 0.440 262 F N 1.232 121.248 119.950 0.110 0.000 2.471 262 F HA 0.274 4.804 4.527 0.006 0.000 0.318 262 F C -1.869 174.023 175.800 0.154 0.000 1.308 262 F CA -1.912 56.207 58.000 0.199 0.000 1.162 262 F CB 1.536 40.614 39.000 0.130 0.000 1.383 262 F HN 0.021 nan 8.300 nan 0.000 0.552 263 P HA -0.159 nan 4.420 nan 0.000 0.237 263 P C 0.859 178.239 177.300 0.132 0.000 1.178 263 P CA 1.207 64.385 63.100 0.129 0.000 0.766 263 P CB -0.149 31.588 31.700 0.062 0.000 0.876 264 H N -0.498 118.508 119.070 -0.107 0.000 2.539 264 H HA 0.138 4.697 4.556 0.006 0.000 0.269 264 H C 0.551 175.846 175.328 -0.055 0.000 0.980 264 H CA -0.520 55.463 56.048 -0.109 0.000 1.152 264 H CB -1.588 28.056 29.762 -0.197 0.000 1.407 264 H HN -0.082 nan 8.280 nan 0.000 0.564 265 V N 0.652 120.419 119.914 -0.245 0.000 2.599 265 V HA 0.365 4.488 4.120 0.006 0.000 0.300 265 V C 0.110 176.140 176.094 -0.107 0.000 1.034 265 V CA -0.555 61.603 62.300 -0.237 0.000 1.115 265 V CB 0.701 32.438 31.823 -0.143 0.000 0.934 265 V HN 0.192 nan 8.190 nan 0.000 0.485 266 R N 2.424 122.867 120.500 -0.095 0.000 2.651 266 R HA 0.466 4.809 4.340 0.006 0.000 0.278 266 R C -0.355 175.923 176.300 -0.036 0.000 1.010 266 R CA -0.616 55.456 56.100 -0.047 0.000 0.896 266 R CB 1.900 32.180 30.300 -0.033 0.000 1.211 266 R HN 0.861 nan 8.270 nan 0.000 0.456 267 T N 0.786 115.329 114.554 -0.019 0.000 2.928 267 T HA 0.259 4.613 4.350 0.006 0.000 0.305 267 T C 1.292 175.985 174.700 -0.013 0.000 1.035 267 T CA 1.552 63.645 62.100 -0.011 0.000 1.145 267 T CB 0.523 69.393 68.868 0.003 0.000 0.963 267 T HN 0.807 nan 8.240 nan 0.000 0.545 268 G N 2.279 111.069 108.800 -0.016 0.000 2.199 268 G HA2 -0.199 3.765 3.960 0.006 0.000 0.254 268 G HA3 -0.199 3.765 3.960 0.006 0.000 0.254 268 G C 0.041 174.928 174.900 -0.022 0.000 0.982 268 G CA -0.250 44.839 45.100 -0.019 0.000 0.632 268 G HN 0.636 nan 8.290 nan 0.000 0.529 269 E N 0.020 120.207 120.200 -0.023 0.000 2.283 269 E HA 0.572 4.925 4.350 0.006 0.000 0.271 269 E C 0.137 176.730 176.600 -0.012 0.000 1.031 269 E CA -0.560 55.831 56.400 -0.015 0.000 0.868 269 E CB 2.104 31.794 29.700 -0.016 0.000 1.094 269 E HN 0.160 nan 8.360 nan 0.000 0.401 270 V N 2.368 122.290 119.914 0.013 0.000 2.427 270 V HA 0.338 4.461 4.120 0.006 0.000 0.286 270 V C 0.240 176.430 176.094 0.161 0.000 1.034 270 V CA -0.567 61.748 62.300 0.024 0.000 0.893 270 V CB 1.425 33.207 31.823 -0.068 0.000 0.982 270 V HN 0.497 nan 8.190 nan 0.000 0.452 271 V N 2.955 122.946 119.914 0.128 0.000 3.102 271 V HA 0.750 4.874 4.120 0.006 0.000 0.312 271 V C -0.592 175.588 176.094 0.144 0.000 1.135 271 V CA -1.191 61.193 62.300 0.139 0.000 1.022 271 V CB 2.066 33.855 31.823 -0.057 0.000 1.056 271 V HN 0.892 nan 8.190 nan 0.000 0.436 272 R N 1.978 122.508 120.500 0.049 0.000 2.445 272 R HA 0.732 5.075 4.340 0.006 0.000 0.308 272 R C -1.463 174.799 176.300 -0.063 0.000 0.961 272 R CA -0.752 55.349 56.100 0.002 0.000 0.862 272 R CB 1.539 31.821 30.300 -0.031 0.000 1.144 272 R HN 0.888 nan 8.270 nan 0.000 0.447 273 I N 4.455 124.993 120.570 -0.054 0.000 2.330 273 I HA 0.283 4.456 4.170 0.006 0.000 0.289 273 I C -0.118 175.979 176.117 -0.034 0.000 1.001 273 I CA -0.984 60.269 61.300 -0.079 0.000 1.193 273 I CB 1.501 39.444 38.000 -0.095 0.000 1.345 273 I HN 0.475 nan 8.210 nan 0.000 0.461 274 R N 5.777 126.263 120.500 -0.023 0.000 2.210 274 R HA 0.345 4.688 4.340 0.006 0.000 0.338 274 R C -0.220 176.083 176.300 0.005 0.000 1.062 274 R CA 0.083 56.192 56.100 0.015 0.000 0.902 274 R CB 0.356 30.683 30.300 0.044 0.000 1.050 274 R HN 0.678 nan 8.270 nan 0.000 0.461 275 S N 2.244 117.929 115.700 -0.024 0.000 3.667 275 S HA 0.015 4.488 4.470 0.006 0.000 0.640 275 S C -1.176 173.308 174.600 -0.194 0.000 0.574 275 S CA 0.312 58.472 58.200 -0.067 0.000 1.432 275 S CB -1.345 61.904 63.200 0.082 0.000 0.904 275 S HN 1.100 nan 8.310 nan 0.000 0.972 276 A N 4.022 126.581 122.820 -0.434 0.000 2.515 276 A HA 0.982 5.305 4.320 0.006 0.000 0.296 276 A C 0.051 177.108 177.584 -0.878 0.000 1.094 276 A CA 0.039 51.749 52.037 -0.545 0.000 0.718 276 A CB 1.845 20.545 19.000 -0.500 0.000 1.307 276 A HN 1.719 nan 8.150 nan 0.000 0.408 277 T N -1.678 112.611 114.554 -0.441 0.000 2.907 277 T HA 0.581 4.935 4.350 0.006 0.000 0.292 277 T C -0.746 174.035 174.700 0.134 0.000 1.043 277 T CA -0.455 61.543 62.100 -0.170 0.000 1.003 277 T CB 1.154 70.018 68.868 -0.007 0.000 1.084 277 T HN 0.750 nan 8.240 nan 0.000 0.483 278 Y N 1.742 122.229 120.300 0.311 0.000 2.377 278 Y HA 0.369 4.923 4.550 0.006 0.000 0.330 278 Y C 0.119 176.155 175.900 0.226 0.000 1.108 278 Y CA -0.385 57.917 58.100 0.336 0.000 1.308 278 Y CB 0.740 39.401 38.460 0.335 0.000 1.216 278 Y HN 0.766 nan 8.280 nan 0.000 0.518 279 D N 5.239 125.476 120.400 -0.272 0.000 2.365 279 D HA 0.076 4.719 4.640 0.006 0.000 0.237 279 D C 0.321 176.524 176.300 -0.163 0.000 1.190 279 D CA 0.131 54.046 54.000 -0.142 0.000 0.867 279 D CB 0.816 41.553 40.800 -0.105 0.000 1.050 279 D HN 0.795 nan 8.370 nan 0.000 0.491 280 E N 1.149 121.413 120.200 0.107 0.000 2.358 280 E HA -0.088 4.265 4.350 0.006 0.000 0.195 280 E C 1.461 178.122 176.600 0.101 0.000 1.010 280 E CA 0.799 57.321 56.400 0.202 0.000 0.856 280 E CB 0.277 30.107 29.700 0.217 0.000 0.795 280 E HN 0.589 nan 8.360 nan 0.000 0.504 281 T N -2.206 112.377 114.554 0.048 0.000 3.129 281 T HA 0.099 4.453 4.350 0.006 0.000 0.251 281 T C 0.876 175.582 174.700 0.010 0.000 1.117 281 T CA -0.246 61.873 62.100 0.031 0.000 1.034 281 T CB 0.317 69.199 68.868 0.025 0.000 0.968 281 T HN -0.217 nan 8.240 nan 0.000 0.526 282 S N 1.436 117.127 115.700 -0.015 0.000 2.410 282 S HA 0.402 4.876 4.470 0.006 0.000 0.304 282 S C 0.987 175.577 174.600 -0.015 0.000 1.095 282 S CA -0.558 57.625 58.200 -0.028 0.000 1.089 282 S CB 1.373 64.539 63.200 -0.057 0.000 0.968 282 S HN 0.489 nan 8.310 nan 0.000 0.480 283 T N 2.436 116.988 114.554 -0.003 0.000 3.034 283 T HA 0.017 4.370 4.350 0.006 0.000 0.248 283 T C 1.468 176.166 174.700 -0.004 0.000 1.040 283 T CA 0.445 62.550 62.100 0.008 0.000 1.107 283 T CB 0.015 68.891 68.868 0.014 0.000 0.932 283 T HN 0.382 nan 8.240 nan 0.000 0.474 284 Q N 1.317 121.108 119.800 -0.016 0.000 2.230 284 Q HA 0.111 4.454 4.340 0.006 0.000 0.202 284 Q C 0.594 176.573 176.000 -0.034 0.000 0.963 284 Q CA 0.898 56.688 55.803 -0.023 0.000 0.866 284 Q CB 0.052 28.773 28.738 -0.028 0.000 0.931 284 Q HN 0.729 nan 8.270 nan 0.000 0.452 285 K N -1.289 119.085 120.400 -0.044 0.000 2.575 285 K HA 0.385 4.708 4.320 0.006 0.000 0.279 285 K C -0.908 175.647 176.600 -0.076 0.000 0.969 285 K CA -0.938 55.327 56.287 -0.037 0.000 0.868 285 K CB 1.348 33.818 32.500 -0.051 0.000 1.457 285 K HN -0.398 nan 8.250 nan 0.000 0.426 286 K N 1.657 121.958 120.400 -0.165 0.000 2.349 286 K HA 0.278 4.601 4.320 0.006 0.000 0.288 286 K C -0.608 175.861 176.600 -0.218 0.000 1.058 286 K CA -0.459 55.533 56.287 -0.491 0.000 0.953 286 K CB 1.167 32.915 32.500 -1.253 0.000 0.997 286 K HN 0.454 nan 8.250 nan 0.000 0.477 287 V N 5.003 124.900 119.914 -0.029 0.000 2.656 287 V HA 0.414 4.537 4.120 0.006 0.000 0.307 287 V C -0.011 176.249 176.094 0.276 0.000 1.051 287 V CA -0.970 61.444 62.300 0.191 0.000 0.893 287 V CB 1.991 33.850 31.823 0.060 0.000 0.999 287 V HN 0.554 nan 8.190 nan 0.000 0.426 288 L N 4.972 126.371 121.223 0.292 0.000 2.322 288 L HA 0.616 4.959 4.340 0.006 0.000 0.279 288 L C -0.630 176.272 176.870 0.053 0.000 1.036 288 L CA -0.473 54.447 54.840 0.133 0.000 0.807 288 L CB 1.814 43.908 42.059 0.058 0.000 1.226 288 L HN 0.466 nan 8.230 nan 0.000 0.433 289 I N 3.727 124.295 120.570 -0.003 0.000 2.377 289 I HA 0.384 4.558 4.170 0.006 0.000 0.293 289 I C -0.332 175.743 176.117 -0.070 0.000 0.987 289 I CA -0.395 60.892 61.300 -0.021 0.000 1.185 289 I CB 1.595 39.586 38.000 -0.016 0.000 1.341 289 I HN 0.364 nan 8.210 nan 0.000 0.455 290 L N 4.660 125.849 121.223 -0.057 0.000 2.334 290 L HA 0.603 4.946 4.340 0.006 0.000 0.270 290 L C -0.035 176.753 176.870 -0.137 0.000 1.018 290 L CA -0.495 54.292 54.840 -0.088 0.000 0.811 290 L CB 1.869 43.923 42.059 -0.009 0.000 1.271 290 L HN 0.539 nan 8.230 nan 0.000 0.443 291 S N -2.442 113.099 115.700 -0.266 0.000 2.726 291 S HA 0.246 4.719 4.470 0.006 0.000 0.308 291 S C 0.663 175.047 174.600 -0.360 0.000 1.115 291 S CA -0.594 57.364 58.200 -0.404 0.000 0.965 291 S CB 1.396 64.035 63.200 -0.934 0.000 1.145 291 S HN 0.821 nan 8.310 nan 0.000 0.532 292 H N -0.039 118.804 119.070 -0.379 0.000 2.457 292 H HA -0.142 4.418 4.556 0.006 0.000 0.297 292 H C 1.418 176.724 175.328 -0.038 0.000 1.092 292 H CA 2.030 57.975 56.048 -0.172 0.000 1.309 292 H CB -0.567 29.182 29.762 -0.021 0.000 1.382 292 H HN 0.752 nan 8.280 nan 0.000 0.535 293 Y N 0.176 120.211 120.300 -0.440 0.000 2.511 293 Y HA 0.386 4.940 4.550 0.006 0.000 0.279 293 Y C 0.549 176.422 175.900 -0.044 0.000 1.157 293 Y CA -0.701 57.217 58.100 -0.302 0.000 1.300 293 Y CB -0.387 37.523 38.460 -0.916 0.000 1.052 293 Y HN 0.009 nan 8.280 nan 0.000 0.529 294 S N 2.002 117.640 115.700 -0.103 0.000 2.573 294 S HA 0.111 4.584 4.470 0.006 0.000 0.277 294 S C -0.203 174.551 174.600 0.256 0.000 1.346 294 S CA -0.380 57.853 58.200 0.055 0.000 1.034 294 S CB 0.385 63.559 63.200 -0.042 0.000 0.879 294 S HN 0.533 nan 8.310 nan 0.000 0.528 295 N N 0.527 119.347 118.700 0.199 0.000 2.235 295 N HA 0.476 5.220 4.740 0.006 0.000 0.293 295 N C -1.663 173.795 175.510 -0.085 0.000 1.083 295 N CA -0.549 52.654 53.050 0.254 0.000 0.801 295 N CB 1.033 39.695 38.487 0.292 0.000 1.559 295 N HN 0.504 nan 8.380 nan 0.000 0.472 296 I N 3.359 123.712 120.570 -0.360 0.000 2.389 296 I HA 0.456 4.629 4.170 0.006 0.000 0.288 296 I C -0.462 175.620 176.117 -0.057 0.000 0.999 296 I CA -0.586 60.456 61.300 -0.430 0.000 1.129 296 I CB 1.198 38.643 38.000 -0.925 0.000 1.288 296 I HN 0.359 nan 8.210 nan 0.000 0.444 297 I N 5.338 125.875 120.570 -0.055 0.000 2.465 297 I HA 0.353 4.527 4.170 0.006 0.000 0.291 297 I C 0.527 176.564 176.117 -0.134 0.000 1.014 297 I CA -0.460 60.834 61.300 -0.011 0.000 1.093 297 I CB 2.318 40.256 38.000 -0.103 0.000 1.267 297 I HN 0.557 nan 8.210 nan 0.000 0.431 298 T N 1.340 115.870 114.554 -0.039 0.000 2.852 298 T HA 0.624 4.977 4.350 0.006 0.000 0.281 298 T C -0.462 174.117 174.700 -0.202 0.000 0.993 298 T CA -0.444 61.647 62.100 -0.016 0.000 0.933 298 T CB 0.959 69.883 68.868 0.093 0.000 1.187 298 T HN 0.153 nan 8.240 nan 0.000 0.559 299 F N 0.074 120.037 119.950 0.023 0.000 2.538 299 F HA 0.545 5.075 4.527 0.005 0.000 0.325 299 F C 0.630 176.392 175.800 -0.064 0.000 1.066 299 F CA -1.780 56.226 58.000 0.009 0.000 0.946 299 F CB 1.200 40.238 39.000 0.064 0.000 1.199 299 F HN 0.650 nan 8.300 nan 0.000 0.473 300 I N 0.042 120.595 120.570 -0.027 0.000 2.836 300 I HA 0.098 4.272 4.170 0.006 0.000 0.285 300 I C 1.471 177.580 176.117 -0.012 0.000 1.174 300 I CA -0.604 60.635 61.300 -0.101 0.000 1.405 300 I CB 0.541 38.368 38.000 -0.288 0.000 1.385 300 I HN 0.631 nan 8.210 nan 0.000 0.594 301 Q N 3.183 122.977 119.800 -0.011 0.000 2.197 301 Q HA -0.249 4.095 4.340 0.006 0.000 0.211 301 Q C 2.013 178.021 176.000 0.014 0.000 0.993 301 Q CA 2.856 58.662 55.803 0.006 0.000 0.883 301 Q CB -0.226 28.511 28.738 -0.003 0.000 0.916 301 Q HN 0.993 nan 8.270 nan 0.000 0.418 302 S N -0.799 114.908 115.700 0.011 0.000 2.561 302 S HA 0.023 4.496 4.470 0.006 0.000 0.225 302 S C 1.010 175.664 174.600 0.091 0.000 0.977 302 S CA 0.417 58.641 58.200 0.040 0.000 0.926 302 S CB -0.113 63.114 63.200 0.045 0.000 0.769 302 S HN 0.252 nan 8.310 nan 0.000 0.533 303 S N 2.035 117.816 115.700 0.135 0.000 2.571 303 S HA 0.076 4.549 4.470 0.006 0.000 0.297 303 S C 1.154 175.764 174.600 0.016 0.000 1.234 303 S CA -0.381 57.936 58.200 0.195 0.000 1.120 303 S CB 0.484 63.836 63.200 0.254 0.000 0.923 303 S HN 0.611 nan 8.310 nan 0.000 0.504 304 K N 4.104 124.496 120.400 -0.012 0.000 2.057 304 K HA -0.135 4.189 4.320 0.006 0.000 0.207 304 K C 1.881 178.409 176.600 -0.120 0.000 1.049 304 K CA 1.469 57.713 56.287 -0.071 0.000 0.931 304 K CB -0.260 32.186 32.500 -0.089 0.000 0.714 304 K HN 0.649 nan 8.250 nan 0.000 0.440 305 L N 1.183 122.303 121.223 -0.172 0.000 2.017 305 L HA -0.094 4.249 4.340 0.006 0.000 0.208 305 L C 2.268 178.933 176.870 -0.343 0.000 1.073 305 L CA 2.177 56.865 54.840 -0.254 0.000 0.745 305 L CB -0.827 41.038 42.059 -0.323 0.000 0.894 305 L HN 0.252 nan 8.230 nan 0.000 0.432 306 A N -0.649 121.895 122.820 -0.461 0.000 1.902 306 A HA -0.262 4.062 4.320 0.006 0.000 0.217 306 A C 2.462 179.933 177.584 -0.189 0.000 1.181 306 A CA 1.982 53.778 52.037 -0.402 0.000 0.623 306 A CB -0.632 18.170 19.000 -0.329 0.000 0.818 306 A HN 0.523 nan 8.150 nan 0.000 0.443 307 K N -0.140 120.180 120.400 -0.132 0.000 2.026 307 K HA -0.191 4.133 4.320 0.006 0.000 0.208 307 K C 1.921 178.470 176.600 -0.085 0.000 1.048 307 K CA 1.738 57.975 56.287 -0.084 0.000 0.929 307 K CB -0.212 32.252 32.500 -0.061 0.000 0.713 307 K HN 0.621 nan 8.250 nan 0.000 0.439 308 E N 0.253 120.396 120.200 -0.096 0.000 2.110 308 E HA -0.192 4.161 4.350 0.006 0.000 0.193 308 E C 1.957 178.509 176.600 -0.080 0.000 0.988 308 E CA 0.921 57.273 56.400 -0.080 0.000 0.804 308 E CB 0.009 29.663 29.700 -0.077 0.000 0.745 308 E HN 0.158 nan 8.360 nan 0.000 0.458 309 L N 0.773 121.932 121.223 -0.108 0.000 2.156 309 L HA -0.087 4.257 4.340 0.006 0.000 0.208 309 L C 2.175 178.998 176.870 -0.078 0.000 1.095 309 L CA 1.414 56.196 54.840 -0.097 0.000 0.770 309 L CB -0.435 41.542 42.059 -0.136 0.000 0.914 309 L HN 0.001 nan 8.230 nan 0.000 0.439 310 R N -0.958 119.494 120.500 -0.080 0.000 2.096 310 R HA -0.126 4.218 4.340 0.006 0.000 0.235 310 R C 2.144 178.414 176.300 -0.050 0.000 1.127 310 R CA 1.369 57.433 56.100 -0.059 0.000 0.968 310 R CB -0.392 29.876 30.300 -0.052 0.000 0.861 310 R HN 0.378 nan 8.270 nan 0.000 0.440 311 A N 1.055 123.845 122.820 -0.050 0.000 1.903 311 A HA -0.114 4.209 4.320 0.006 0.000 0.213 311 A C 2.042 179.601 177.584 -0.042 0.000 1.185 311 A CA 0.987 52.998 52.037 -0.043 0.000 0.628 311 A CB -0.190 18.785 19.000 -0.041 0.000 0.830 311 A HN 0.177 nan 8.150 nan 0.000 0.446 312 K N -0.199 120.175 120.400 -0.043 0.000 2.001 312 K HA 0.021 4.344 4.320 0.006 0.000 0.208 312 K C 0.079 176.657 176.600 -0.036 0.000 1.048 312 K CA 0.678 56.942 56.287 -0.037 0.000 0.932 312 K CB -0.243 32.235 32.500 -0.036 0.000 0.715 312 K HN 0.452 nan 8.250 nan 0.000 0.437 313 I N 3.171 123.718 120.570 -0.039 0.000 2.505 313 I HA -0.007 4.166 4.170 0.006 0.000 0.287 313 I C -0.091 176.001 176.117 -0.043 0.000 1.104 313 I CA -0.192 61.086 61.300 -0.037 0.000 1.387 313 I CB 0.913 38.891 38.000 -0.037 0.000 1.404 313 I HN 0.271 nan 8.210 nan 0.000 0.528 314 Q N 4.770 124.542 119.800 -0.047 0.000 2.274 314 Q HA 0.264 4.607 4.340 0.006 0.000 0.260 314 Q C -0.518 175.434 176.000 -0.079 0.000 0.974 314 Q CA -0.834 54.931 55.803 -0.062 0.000 0.876 314 Q CB 1.722 30.422 28.738 -0.064 0.000 1.297 314 Q HN 0.454 nan 8.270 nan 0.000 0.446 315 D N 1.469 121.808 120.400 -0.102 0.000 2.563 315 D HA -0.105 4.539 4.640 0.006 0.000 0.229 315 D C -0.755 175.429 176.300 -0.193 0.000 1.159 315 D CA 0.970 54.885 54.000 -0.141 0.000 0.869 315 D CB 0.655 41.340 40.800 -0.192 0.000 1.203 315 D HN 0.367 nan 8.370 nan 0.000 0.478 316 D N 1.240 121.549 120.400 -0.151 0.000 2.780 316 D HA 0.167 4.810 4.640 0.006 0.000 0.242 316 D C -0.489 175.830 176.300 0.031 0.000 1.135 316 D CA -0.413 53.530 54.000 -0.095 0.000 0.859 316 D CB 0.670 41.457 40.800 -0.022 0.000 1.530 316 D HN 0.535 nan 8.370 nan 0.000 0.493 317 H N 0.889 119.986 119.070 0.045 0.000 2.916 317 H HA 0.071 4.631 4.556 0.006 0.000 0.262 317 H C 1.744 177.136 175.328 0.107 0.000 1.178 317 H CA 0.089 56.199 56.048 0.103 0.000 1.090 317 H CB 1.008 30.837 29.762 0.112 0.000 1.657 317 H HN 0.367 nan 8.280 nan 0.000 0.601 318 S N 0.164 115.964 115.700 0.168 0.000 2.368 318 S HA -0.150 4.323 4.470 0.006 0.000 0.225 318 S C 2.066 176.726 174.600 0.101 0.000 1.030 318 S CA 1.233 59.501 58.200 0.112 0.000 0.999 318 S CB -0.736 62.503 63.200 0.064 0.000 0.844 318 S HN 0.137 nan 8.310 nan 0.000 0.459 319 V N 2.112 122.089 119.914 0.105 0.000 2.407 319 V HA -0.133 3.990 4.120 0.006 0.000 0.248 319 V C 2.757 178.886 176.094 0.060 0.000 1.055 319 V CA 2.205 64.559 62.300 0.090 0.000 1.049 319 V CB -1.030 30.878 31.823 0.142 0.000 0.662 319 V HN 0.428 nan 8.190 nan 0.000 0.455 320 E N 0.090 120.334 120.200 0.074 0.000 2.072 320 E HA -0.127 4.227 4.350 0.006 0.000 0.191 320 E C 2.165 178.725 176.600 -0.067 0.000 0.985 320 E CA 1.084 57.460 56.400 -0.041 0.000 0.801 320 E CB -0.459 29.208 29.700 -0.055 0.000 0.750 320 E HN 0.392 nan 8.360 nan 0.000 0.452 321 V N 0.893 120.851 119.914 0.074 0.000 2.407 321 V HA -0.255 3.869 4.120 0.006 0.000 0.248 321 V C 2.142 178.250 176.094 0.023 0.000 1.055 321 V CA 1.809 64.157 62.300 0.081 0.000 1.049 321 V CB -0.730 31.179 31.823 0.144 0.000 0.662 321 V HN 0.346 nan 8.190 nan 0.000 0.455 322 A N 0.623 123.456 122.820 0.022 0.000 1.929 322 A HA -0.149 4.175 4.320 0.006 0.000 0.216 322 A C 2.527 180.101 177.584 -0.016 0.000 1.176 322 A CA 1.808 53.850 52.037 0.008 0.000 0.628 322 A CB -0.641 18.369 19.000 0.017 0.000 0.816 322 A HN 0.665 nan 8.150 nan 0.000 0.444 323 S N 0.305 115.982 115.700 -0.038 0.000 2.399 323 S HA -0.066 4.408 4.470 0.006 0.000 0.231 323 S C 1.700 176.255 174.600 -0.075 0.000 1.022 323 S CA 1.317 59.480 58.200 -0.060 0.000 0.983 323 S CB -0.738 62.407 63.200 -0.091 0.000 0.803 323 S HN 0.446 nan 8.310 nan 0.000 0.480 324 L N 0.530 121.696 121.223 -0.094 0.000 2.456 324 L HA 0.065 4.409 4.340 0.006 0.000 0.224 324 L C 2.300 179.142 176.870 -0.047 0.000 1.148 324 L CA 0.934 55.717 54.840 -0.094 0.000 0.825 324 L CB -0.406 41.581 42.059 -0.120 0.000 0.937 324 L HN 0.341 nan 8.230 nan 0.000 0.450 325 K N -0.652 119.730 120.400 -0.030 0.000 2.379 325 K HA 0.066 4.389 4.320 0.006 0.000 0.194 325 K C 0.349 176.942 176.600 -0.012 0.000 1.031 325 K CA 0.153 56.432 56.287 -0.014 0.000 1.037 325 K CB 0.375 32.872 32.500 -0.005 0.000 0.824 325 K HN 0.030 nan 8.250 nan 0.000 0.516 326 K N 0.973 121.363 120.400 -0.017 0.000 2.110 326 K HA 0.166 4.489 4.320 0.006 0.000 0.263 326 K C 0.303 176.899 176.600 -0.006 0.000 0.975 326 K CA -0.107 56.174 56.287 -0.010 0.000 0.895 326 K CB 1.104 33.598 32.500 -0.009 0.000 1.060 326 K HN 0.044 nan 8.250 nan 0.000 0.448 327 N N -0.223 118.477 118.700 0.000 0.000 2.244 327 N HA -0.083 4.660 4.740 0.006 0.000 0.183 327 N C -0.230 175.291 175.510 0.020 0.000 1.016 327 N CA 0.573 53.627 53.050 0.006 0.000 0.866 327 N CB 0.343 38.832 38.487 0.003 0.000 0.980 327 N HN 0.097 nan 8.380 nan 0.000 0.430 328 V N 0.348 120.277 119.914 0.025 0.000 2.532 328 V HA 0.191 4.314 4.120 0.006 0.000 0.294 328 V C -0.781 175.351 176.094 0.063 0.000 1.036 328 V CA -0.790 61.548 62.300 0.063 0.000 0.876 328 V CB 1.641 33.485 31.823 0.036 0.000 1.012 328 V HN -0.080 nan 8.190 nan 0.000 0.432 329 S N 4.564 120.311 115.700 0.078 0.000 2.437 329 S HA 0.570 5.044 4.470 0.006 0.000 0.305 329 S C 0.629 175.262 174.600 0.055 0.000 1.109 329 S CA -0.633 57.577 58.200 0.017 0.000 1.099 329 S CB 1.073 64.235 63.200 -0.064 0.000 1.004 329 S HN 0.669 nan 8.310 nan 0.000 0.475 330 L N 3.632 124.870 121.223 0.025 0.000 2.599 330 L HA 0.186 4.529 4.340 0.006 0.000 0.230 330 L C -0.201 176.605 176.870 -0.106 0.000 1.141 330 L CA 0.142 55.001 54.840 0.032 0.000 0.877 330 L CB -0.483 41.580 42.059 0.006 0.000 1.009 330 L HN 0.546 nan 8.230 nan 0.000 0.447 331 N N 0.481 119.083 118.700 -0.165 0.000 2.421 331 N HA 0.446 5.189 4.740 0.006 0.000 0.285 331 N C -0.112 175.234 175.510 -0.273 0.000 1.027 331 N CA -0.228 52.654 53.050 -0.280 0.000 0.918 331 N CB 1.500 39.859 38.487 -0.213 0.000 1.152 331 N HN -0.003 nan 8.380 nan 0.000 0.485 332 A N 1.367 123.990 122.820 -0.328 0.000 2.371 332 A HA 0.511 4.834 4.320 0.006 0.000 0.257 332 A C -0.443 177.010 177.584 -0.217 0.000 1.089 332 A CA -0.279 51.569 52.037 -0.314 0.000 0.794 332 A CB 0.339 18.931 19.000 -0.681 0.000 1.029 332 A HN 0.470 nan 8.150 nan 0.000 0.488 333 V N 3.299 123.114 119.914 -0.166 0.000 2.447 333 V HA 0.231 4.354 4.120 0.006 0.000 0.292 333 V C -0.350 175.684 176.094 -0.100 0.000 1.021 333 V CA -0.571 61.619 62.300 -0.183 0.000 0.850 333 V CB 1.532 33.160 31.823 -0.324 0.000 1.005 333 V HN 0.628 nan 8.190 nan 0.000 0.426 334 V N 6.665 126.551 119.914 -0.046 0.000 2.405 334 V HA 0.188 4.312 4.120 0.006 0.000 0.264 334 V C 1.176 177.294 176.094 0.040 0.000 1.048 334 V CA 0.054 62.361 62.300 0.011 0.000 0.966 334 V CB 1.051 32.884 31.823 0.018 0.000 1.015 334 V HN 0.782 nan 8.190 nan 0.000 0.477 335 L N 4.223 125.453 121.223 0.012 0.000 2.552 335 L HA 0.081 4.425 4.340 0.006 0.000 0.227 335 L C 1.175 178.077 176.870 0.053 0.000 1.146 335 L CA 0.598 55.492 54.840 0.090 0.000 0.858 335 L CB -0.436 41.621 42.059 -0.004 0.000 0.969 335 L HN 0.857 nan 8.230 nan 0.000 0.451 336 T N -2.851 111.692 114.554 -0.018 0.000 2.864 336 T HA 0.589 4.942 4.350 0.006 0.000 0.289 336 T C -0.777 173.894 174.700 -0.047 0.000 1.082 336 T CA -0.834 61.218 62.100 -0.080 0.000 1.009 336 T CB 2.794 71.606 68.868 -0.093 0.000 1.234 336 T HN 0.180 nan 8.240 nan 0.000 0.526 337 E N -0.010 120.159 120.200 -0.051 0.000 2.356 337 E HA 0.592 4.946 4.350 0.006 0.000 0.275 337 E C -1.038 175.566 176.600 0.008 0.000 0.904 337 E CA -1.241 55.150 56.400 -0.015 0.000 0.757 337 E CB 2.425 32.115 29.700 -0.016 0.000 1.232 337 E HN 0.783 nan 8.360 nan 0.000 0.442 338 V N -0.135 119.801 119.914 0.036 0.000 2.716 338 V HA 0.382 4.505 4.120 0.006 0.000 0.304 338 V C 0.383 176.530 176.094 0.087 0.000 1.053 338 V CA -0.881 61.467 62.300 0.080 0.000 0.984 338 V CB 1.539 33.421 31.823 0.098 0.000 1.021 338 V HN 0.901 nan 8.190 nan 0.000 0.467 339 D N 2.472 122.945 120.400 0.123 0.000 2.506 339 D HA -0.064 4.580 4.640 0.006 0.000 0.234 339 D C 1.366 177.680 176.300 0.022 0.000 1.143 339 D CA 0.665 54.701 54.000 0.059 0.000 0.871 339 D CB 1.184 42.012 40.800 0.047 0.000 1.190 339 D HN 0.891 nan 8.370 nan 0.000 0.459 340 K N 3.263 123.655 120.400 -0.013 0.000 2.127 340 K HA -0.244 4.079 4.320 0.006 0.000 0.208 340 K C 1.671 178.239 176.600 -0.054 0.000 1.047 340 K CA 1.664 57.938 56.287 -0.023 0.000 0.927 340 K CB -0.314 32.169 32.500 -0.027 0.000 0.716 340 K HN 0.429 nan 8.250 nan 0.000 0.450 341 K N -0.098 120.220 120.400 -0.136 0.000 2.515 341 K HA -0.102 4.221 4.320 0.006 0.000 0.196 341 K C 0.850 177.297 176.600 -0.256 0.000 1.038 341 K CA 1.149 57.306 56.287 -0.217 0.000 0.967 341 K CB -0.064 32.254 32.500 -0.305 0.000 0.780 341 K HN 0.344 nan 8.250 nan 0.000 0.483 342 H N -0.382 118.688 119.070 -0.000 0.000 2.827 342 H HA 0.303 4.862 4.556 0.006 0.000 0.269 342 H C 1.789 177.117 175.328 -0.000 0.000 1.031 342 H CA 0.384 56.432 56.048 -0.000 0.000 1.202 342 H CB 0.671 30.438 29.762 0.008 0.000 1.511 342 H HN 0.332 nan 8.280 nan 0.000 0.517 343 A N 1.167 124.043 122.820 0.094 0.000 2.084 343 A HA -0.099 4.225 4.320 0.006 0.000 0.221 343 A C 2.260 179.869 177.584 0.042 0.000 1.161 343 A CA 1.663 53.733 52.037 0.056 0.000 0.653 343 A CB -0.383 18.633 19.000 0.027 0.000 0.802 343 A HN 0.346 nan 8.150 nan 0.000 0.457 344 A N -1.686 121.159 122.820 0.041 0.000 2.308 344 A HA 0.506 4.829 4.320 0.006 0.000 0.217 344 A C 0.532 178.137 177.584 0.034 0.000 1.216 344 A CA -0.248 51.805 52.037 0.027 0.000 0.864 344 A CB -0.231 18.777 19.000 0.014 0.000 0.902 344 A HN 0.431 nan 8.150 nan 0.000 0.499 345 L N 2.170 123.427 121.223 0.056 0.000 2.331 345 L HA 0.404 4.747 4.340 0.006 0.000 0.278 345 L C -2.089 174.796 176.870 0.026 0.000 1.106 345 L CA -1.939 52.927 54.840 0.044 0.000 0.824 345 L CB 0.603 42.701 42.059 0.064 0.000 1.142 345 L HN 0.070 nan 8.230 nan 0.000 0.443 346 P HA 0.177 nan 4.420 nan 0.000 0.274 346 P C -0.939 176.378 177.300 0.028 0.000 1.231 346 P CA -0.419 62.693 63.100 0.019 0.000 0.790 346 P CB 0.969 32.680 31.700 0.017 0.000 0.951 347 S N 0.497 116.212 115.700 0.025 0.000 2.610 347 S HA 0.454 4.928 4.470 0.006 0.000 0.273 347 S C 0.058 174.684 174.600 0.043 0.000 1.274 347 S CA -0.170 58.048 58.200 0.030 0.000 1.023 347 S CB 0.493 63.700 63.200 0.010 0.000 0.962 347 S HN 0.466 nan 8.310 nan 0.000 0.523 348 T N 2.103 116.687 114.554 0.050 0.000 2.841 348 T HA 0.421 4.775 4.350 0.006 0.000 0.285 348 T C 0.179 174.868 174.700 -0.019 0.000 0.991 348 T CA -0.760 61.360 62.100 0.033 0.000 0.966 348 T CB 1.325 70.240 68.868 0.080 0.000 0.962 348 T HN 0.681 nan 8.240 nan 0.000 0.438 349 S N 3.196 118.885 115.700 -0.020 0.000 2.589 349 S HA 0.269 4.743 4.470 0.006 0.000 0.265 349 S C 1.534 176.098 174.600 -0.060 0.000 1.342 349 S CA -0.782 57.402 58.200 -0.027 0.000 1.005 349 S CB 0.252 63.441 63.200 -0.018 0.000 0.909 349 S HN 0.626 nan 8.310 nan 0.000 0.555 350 L N 0.415 121.593 121.223 -0.075 0.000 2.131 350 L HA -0.126 4.217 4.340 0.006 0.000 0.210 350 L C 3.000 179.799 176.870 -0.118 0.000 1.092 350 L CA 1.560 56.314 54.840 -0.144 0.000 0.759 350 L CB -0.752 41.076 42.059 -0.384 0.000 0.903 350 L HN 0.804 nan 8.230 nan 0.000 0.435 351 Q N 0.617 120.386 119.800 -0.051 0.000 2.061 351 Q HA -0.234 4.109 4.340 0.006 0.000 0.204 351 Q C 1.750 177.839 176.000 0.150 0.000 0.984 351 Q CA 2.055 57.913 55.803 0.093 0.000 0.846 351 Q CB -0.055 28.724 28.738 0.070 0.000 0.902 351 Q HN 0.381 nan 8.270 nan 0.000 0.421 352 D N -0.693 119.786 120.400 0.131 0.000 2.117 352 D HA -0.113 4.530 4.640 0.006 0.000 0.198 352 D C 1.743 178.022 176.300 -0.035 0.000 0.982 352 D CA 0.619 54.717 54.000 0.165 0.000 0.828 352 D CB -0.124 40.723 40.800 0.079 0.000 0.967 352 D HN 0.203 nan 8.370 nan 0.000 0.464 353 L N -0.343 120.764 121.223 -0.194 0.000 2.046 353 L HA -0.113 4.230 4.340 0.006 0.000 0.208 353 L C 1.904 178.493 176.870 -0.469 0.000 1.077 353 L CA 1.552 56.099 54.840 -0.488 0.000 0.747 353 L CB -0.658 40.957 42.059 -0.740 0.000 0.896 353 L HN 0.000 nan 8.230 nan 0.000 0.432 354 F N -2.789 117.011 119.950 -0.250 0.000 2.717 354 F HA 0.092 4.622 4.527 0.006 0.000 0.295 354 F C 2.148 177.694 175.800 -0.424 0.000 1.117 354 F CA 0.336 58.172 58.000 -0.272 0.000 1.361 354 F CB -0.050 38.770 39.000 -0.300 0.000 1.112 354 F HN 0.171 nan 8.300 nan 0.000 0.594 355 H N -2.458 116.566 119.070 -0.077 0.000 2.827 355 H HA 0.263 4.822 4.556 0.006 0.000 0.269 355 H C 0.697 175.711 175.328 -0.522 0.000 1.031 355 H CA 0.561 56.430 56.048 -0.299 0.000 1.202 355 H CB 0.485 29.984 29.762 -0.439 0.000 1.511 355 H HN 0.304 nan 8.280 nan 0.000 0.517 356 H N -1.155 117.955 119.070 0.068 0.000 3.540 356 H HA 0.314 4.874 4.556 0.006 0.000 0.259 356 H C 1.765 177.083 175.328 -0.017 0.000 1.197 356 H CA 0.472 56.536 56.048 0.027 0.000 1.136 356 H CB 0.568 30.346 29.762 0.026 0.000 1.605 356 H HN 0.200 nan 8.280 nan 0.000 0.657 357 A N 0.615 123.443 122.820 0.014 0.000 2.172 357 A HA -0.098 4.225 4.320 0.006 0.000 0.216 357 A C 1.244 178.819 177.584 -0.015 0.000 1.154 357 A CA 1.368 53.386 52.037 -0.033 0.000 0.701 357 A CB -0.016 18.897 19.000 -0.145 0.000 0.789 357 A HN 0.100 nan 8.150 nan 0.000 0.465 358 D N -1.277 119.114 120.400 -0.016 0.000 2.433 358 D HA 0.088 4.731 4.640 0.006 0.000 0.211 358 D C 1.181 177.489 176.300 0.014 0.000 1.114 358 D CA 1.017 55.006 54.000 -0.018 0.000 0.837 358 D CB 0.503 41.272 40.800 -0.051 0.000 0.984 358 D HN 0.539 nan 8.370 nan 0.000 0.505 359 S N -1.174 114.555 115.700 0.049 0.000 2.679 359 S HA 0.074 4.547 4.470 0.006 0.000 0.258 359 S C 0.227 174.862 174.600 0.059 0.000 1.068 359 S CA -0.538 57.697 58.200 0.058 0.000 1.115 359 S CB 1.003 64.253 63.200 0.083 0.000 1.078 359 S HN -0.041 nan 8.310 nan 0.000 0.603 360 D N 2.259 122.699 120.400 0.067 0.000 2.274 360 D HA 0.345 4.988 4.640 0.006 0.000 0.239 360 D C 0.991 177.319 176.300 0.045 0.000 1.104 360 D CA -0.461 53.568 54.000 0.048 0.000 0.840 360 D CB 1.321 42.151 40.800 0.050 0.000 1.100 360 D HN 0.081 nan 8.370 nan 0.000 0.477 361 K N 2.744 123.162 120.400 0.031 0.000 2.034 361 K HA -0.291 4.032 4.320 0.006 0.000 0.214 361 K C 1.174 177.798 176.600 0.039 0.000 1.051 361 K CA 1.596 57.901 56.287 0.029 0.000 0.931 361 K CB 0.134 32.645 32.500 0.018 0.000 0.715 361 K HN 0.383 nan 8.250 nan 0.000 0.446 362 E N 0.617 120.841 120.200 0.041 0.000 2.110 362 E HA -0.106 4.247 4.350 0.006 0.000 0.193 362 E C 1.897 178.555 176.600 0.096 0.000 0.988 362 E CA 1.088 57.519 56.400 0.051 0.000 0.804 362 E CB -0.048 29.677 29.700 0.041 0.000 0.745 362 E HN 0.362 nan 8.360 nan 0.000 0.458 363 L N 0.079 121.380 121.223 0.129 0.000 2.217 363 L HA -0.107 4.237 4.340 0.006 0.000 0.211 363 L C 2.142 179.154 176.870 0.236 0.000 1.107 363 L CA 0.796 55.778 54.840 0.236 0.000 0.783 363 L CB -0.241 41.914 42.059 0.159 0.000 0.919 363 L HN 0.139 nan 8.230 nan 0.000 0.442 364 Q N -0.121 119.755 119.800 0.126 0.000 2.297 364 Q HA -0.046 4.298 4.340 0.006 0.000 0.204 364 Q C 2.208 178.255 176.000 0.078 0.000 0.962 364 Q CA 1.092 56.950 55.803 0.092 0.000 0.879 364 Q CB -0.018 28.749 28.738 0.048 0.000 0.947 364 Q HN 0.517 nan 8.270 nan 0.000 0.462 365 A N 0.103 122.961 122.820 0.065 0.000 2.169 365 A HA -0.004 4.319 4.320 0.006 0.000 0.212 365 A C 0.629 178.207 177.584 -0.010 0.000 1.153 365 A CA 0.316 52.367 52.037 0.023 0.000 0.756 365 A CB 0.342 19.348 19.000 0.010 0.000 0.813 365 A HN 0.098 nan 8.150 nan 0.000 0.471 366 Q N 0.142 119.936 119.800 -0.011 0.000 2.266 366 Q HA 0.299 4.642 4.340 0.006 0.000 0.261 366 Q C -0.421 175.495 176.000 -0.141 0.000 0.985 366 Q CA -0.156 55.515 55.803 -0.219 0.000 0.873 366 Q CB 1.624 29.995 28.738 -0.612 0.000 1.306 366 Q HN 0.568 nan 8.270 nan 0.000 0.447 367 D N -0.898 119.383 120.400 -0.198 0.000 2.473 367 D HA 0.031 4.675 4.640 0.006 0.000 0.230 367 D C -0.306 175.995 176.300 0.003 0.000 1.097 367 D CA 0.184 54.193 54.000 0.016 0.000 0.861 367 D CB 0.598 41.403 40.800 0.008 0.000 1.114 367 D HN 0.255 nan 8.370 nan 0.000 0.500 368 T N 0.743 115.118 114.554 -0.298 0.000 2.797 368 T HA 0.548 4.902 4.350 0.006 0.000 0.279 368 T C -0.956 173.428 174.700 -0.525 0.000 0.991 368 T CA -0.347 61.628 62.100 -0.208 0.000 0.979 368 T CB 1.017 69.804 68.868 -0.135 0.000 0.943 368 T HN -0.095 nan 8.240 nan 0.000 0.444 369 F N 0.910 120.834 119.950 -0.044 0.000 2.629 369 F HA 0.676 5.207 4.527 0.006 0.000 0.316 369 F C 0.231 175.965 175.800 -0.110 0.000 1.081 369 F CA -1.356 56.599 58.000 -0.074 0.000 0.954 369 F CB 1.861 40.803 39.000 -0.097 0.000 1.337 369 F HN 0.270 nan 8.300 nan 0.000 0.474 370 R N 0.387 120.949 120.500 0.103 0.000 2.599 370 R HA 0.767 5.111 4.340 0.006 0.000 0.295 370 R C -1.227 175.098 176.300 0.043 0.000 0.963 370 R CA -0.190 55.925 56.100 0.024 0.000 0.883 370 R CB 2.057 32.352 30.300 -0.009 0.000 1.171 370 R HN 0.852 nan 8.270 nan 0.000 0.450 371 T N 1.725 116.295 114.554 0.025 0.000 2.762 371 T HA 0.399 4.752 4.350 0.006 0.000 0.301 371 T C -1.819 172.865 174.700 -0.027 0.000 1.299 371 T CA -0.585 61.533 62.100 0.030 0.000 1.005 371 T CB 1.796 70.707 68.868 0.072 0.000 1.377 371 T HN 0.547 nan 8.240 nan 0.000 0.504 372 Q N 0.749 120.541 119.800 -0.013 0.000 2.397 372 Q HA 0.838 5.181 4.340 0.006 0.000 0.275 372 Q C -1.276 174.742 176.000 0.031 0.000 1.090 372 Q CA -0.560 55.170 55.803 -0.123 0.000 0.809 372 Q CB 2.086 30.791 28.738 -0.055 0.000 1.362 372 Q HN 0.646 nan 8.270 nan 0.000 0.431 373 F N -1.594 118.438 119.950 0.135 0.000 2.858 373 F HA 0.670 5.201 4.527 0.006 0.000 0.319 373 F C -1.873 174.073 175.800 0.242 0.000 1.166 373 F CA -1.695 56.384 58.000 0.133 0.000 0.899 373 F CB 0.637 39.614 39.000 -0.038 0.000 1.332 373 F HN 0.483 nan 8.300 nan 0.000 0.461 374 Y N -0.512 120.054 120.300 0.444 0.000 2.485 374 Y HA 0.826 5.380 4.550 0.006 0.000 0.345 374 Y C -1.259 174.744 175.900 0.172 0.000 0.998 374 Y CA -1.993 56.191 58.100 0.140 0.000 1.059 374 Y CB 1.337 39.691 38.460 -0.178 0.000 1.234 374 Y HN 0.547 nan 8.280 nan 0.000 0.461 375 V N 3.276 123.293 119.914 0.171 0.000 2.408 375 V HA 0.085 4.209 4.120 0.006 0.000 0.267 375 V C 0.965 177.122 176.094 0.105 0.000 1.047 375 V CA 0.525 62.849 62.300 0.040 0.000 0.937 375 V CB 0.719 32.488 31.823 -0.090 0.000 0.999 375 V HN 1.130 nan 8.190 nan 0.000 0.472 376 T N 1.747 116.335 114.554 0.057 0.000 2.976 376 T HA 0.131 4.484 4.350 0.006 0.000 0.257 376 T C 0.567 175.325 174.700 0.096 0.000 1.051 376 T CA 0.382 62.546 62.100 0.107 0.000 1.141 376 T CB 0.343 69.245 68.868 0.056 0.000 0.881 376 T HN 0.525 nan 8.240 nan 0.000 0.461 377 K N -0.161 120.292 120.400 0.090 0.000 2.568 377 K HA 0.599 4.922 4.320 0.006 0.000 0.273 377 K C -2.165 174.537 176.600 0.170 0.000 0.951 377 K CA -0.976 55.381 56.287 0.117 0.000 0.854 377 K CB 2.005 34.552 32.500 0.079 0.000 1.424 377 K HN 0.200 nan 8.250 nan 0.000 0.427 378 I N 2.565 123.265 120.570 0.217 0.000 2.436 378 I HA 0.334 4.508 4.170 0.006 0.000 0.289 378 I C -0.696 175.531 176.117 0.183 0.000 1.010 378 I CA -0.702 60.752 61.300 0.257 0.000 1.098 378 I CB 2.086 40.326 38.000 0.400 0.000 1.266 378 I HN 0.552 nan 8.210 nan 0.000 0.434 379 E N 7.147 127.382 120.200 0.059 0.000 2.212 379 E HA 0.433 4.787 4.350 0.006 0.000 0.268 379 E C -2.508 174.085 176.600 -0.012 0.000 0.902 379 E CA -1.909 54.528 56.400 0.061 0.000 0.779 379 E CB 2.247 31.963 29.700 0.026 0.000 1.172 379 E HN 0.304 nan 8.360 nan 0.000 0.409 380 P HA 0.031 nan 4.420 nan 0.000 0.274 380 P C 0.098 177.567 177.300 0.282 0.000 1.237 380 P CA -0.111 63.093 63.100 0.173 0.000 0.793 380 P CB 1.104 32.904 31.700 0.167 0.000 0.977 381 S N -0.450 115.363 115.700 0.188 0.000 2.368 381 S HA -0.129 4.345 4.470 0.006 0.000 0.225 381 S C 0.888 175.575 174.600 0.145 0.000 1.030 381 S CA 1.199 59.504 58.200 0.175 0.000 0.999 381 S CB -0.700 62.562 63.200 0.103 0.000 0.844 381 S HN 0.628 nan 8.310 nan 0.000 0.459 382 D N 1.550 122.010 120.400 0.099 0.000 2.338 382 D HA 0.143 4.786 4.640 0.006 0.000 0.255 382 D C 0.990 177.228 176.300 -0.104 0.000 1.237 382 D CA -0.071 53.929 54.000 -0.000 0.000 0.883 382 D CB 1.093 41.902 40.800 0.015 0.000 1.087 382 D HN -0.084 nan 8.370 nan 0.000 0.485 383 V N 5.224 124.917 119.914 -0.369 0.000 2.469 383 V HA -0.250 3.874 4.120 0.006 0.000 0.251 383 V C 2.312 177.987 176.094 -0.699 0.000 1.064 383 V CA 1.570 63.253 62.300 -1.028 0.000 1.066 383 V CB -0.401 30.797 31.823 -1.040 0.000 0.667 383 V HN 0.599 nan 8.190 nan 0.000 0.461 384 K N -0.259 119.891 120.400 -0.416 0.000 2.280 384 K HA -0.140 4.184 4.320 0.006 0.000 0.202 384 K C 1.744 178.155 176.600 -0.315 0.000 1.047 384 K CA 0.883 56.896 56.287 -0.457 0.000 0.942 384 K CB -0.070 32.103 32.500 -0.545 0.000 0.739 384 K HN 0.422 nan 8.250 nan 0.000 0.457 385 E N -0.700 119.462 120.200 -0.063 0.000 2.479 385 E HA -0.060 4.293 4.350 0.006 0.000 0.193 385 E C 1.111 177.840 176.600 0.216 0.000 1.049 385 E CA 0.187 56.652 56.400 0.109 0.000 0.870 385 E CB 0.079 29.862 29.700 0.138 0.000 0.944 385 E HN 0.343 nan 8.360 nan 0.000 0.492 386 W N 0.892 122.167 121.300 -0.042 0.000 2.374 386 W HA -0.067 4.596 4.660 0.006 0.000 0.288 386 W C 0.778 177.275 176.519 -0.037 0.000 1.218 386 W CA 0.384 57.736 57.345 0.013 0.000 1.245 386 W CB -0.370 29.139 29.460 0.081 0.000 1.126 386 W HN -0.266 nan 8.180 nan 0.000 0.545 387 V N 2.370 122.329 119.914 0.076 0.000 2.398 387 V HA 0.300 4.423 4.120 0.006 0.000 0.286 387 V C 0.249 176.311 176.094 -0.052 0.000 1.026 387 V CA -0.967 61.250 62.300 -0.139 0.000 0.868 387 V CB 1.397 33.042 31.823 -0.297 0.000 0.982 387 V HN -0.277 nan 8.190 nan 0.000 0.443 388 K N 2.427 122.785 120.400 -0.069 0.000 2.350 388 K HA 0.614 4.937 4.320 0.006 0.000 0.241 388 K C 0.087 176.682 176.600 -0.009 0.000 0.994 388 K CA -0.552 55.722 56.287 -0.023 0.000 0.839 388 K CB 2.409 34.886 32.500 -0.038 0.000 1.244 388 K HN 0.793 nan 8.250 nan 0.000 0.443 389 G N 0.712 109.525 108.800 0.022 0.000 2.372 389 G HA2 0.312 4.275 3.960 0.006 0.000 0.283 389 G HA3 0.312 4.275 3.960 0.006 0.000 0.283 389 G C -1.362 173.605 174.900 0.111 0.000 1.177 389 G CA 0.039 45.166 45.100 0.044 0.000 0.842 389 G HN 0.405 nan 8.290 nan 0.000 0.503 390 Y N 1.753 122.030 120.300 -0.038 0.000 2.409 390 Y HA 0.446 4.999 4.550 0.006 0.000 0.343 390 Y C -0.896 174.992 175.900 -0.020 0.000 0.973 390 Y CA -1.711 56.369 58.100 -0.033 0.000 1.064 390 Y CB 2.359 40.799 38.460 -0.035 0.000 1.207 390 Y HN 0.442 nan 8.280 nan 0.000 0.452 391 D N 5.498 125.591 120.400 -0.510 0.000 2.412 391 D HA 0.238 4.881 4.640 0.006 0.000 0.224 391 D C 0.400 176.198 176.300 -0.838 0.000 1.093 391 D CA -0.244 53.467 54.000 -0.480 0.000 0.850 391 D CB 0.866 41.517 40.800 -0.248 0.000 1.046 391 D HN 0.808 nan 8.370 nan 0.000 0.507 392 R N 2.317 122.416 120.500 -0.668 0.000 2.328 392 R HA -0.028 4.316 4.340 0.006 0.000 0.207 392 R C 1.419 177.575 176.300 -0.241 0.000 1.056 392 R CA 0.795 56.603 56.100 -0.486 0.000 1.016 392 R CB 0.551 30.745 30.300 -0.177 0.000 0.872 392 R HN 0.324 nan 8.270 nan 0.000 0.471 393 K N -0.666 119.607 120.400 -0.211 0.000 2.244 393 K HA 0.010 4.334 4.320 0.006 0.000 0.200 393 K C 1.689 178.232 176.600 -0.095 0.000 1.052 393 K CA 1.359 57.578 56.287 -0.113 0.000 0.980 393 K CB 0.483 32.931 32.500 -0.086 0.000 0.838 393 K HN 0.152 nan 8.250 nan 0.000 0.481 394 T N -1.100 113.381 114.554 -0.123 0.000 3.086 394 T HA 0.124 4.477 4.350 0.006 0.000 0.250 394 T C 0.218 174.889 174.700 -0.049 0.000 1.074 394 T CA -0.328 61.730 62.100 -0.071 0.000 0.988 394 T CB 0.125 68.957 68.868 -0.061 0.000 0.988 394 T HN -0.067 nan 8.240 nan 0.000 0.530 395 K N 0.921 121.264 120.400 -0.094 0.000 3.035 395 K HA -0.148 4.176 4.320 0.006 0.000 0.262 395 K C -0.536 176.168 176.600 0.173 0.000 1.024 395 K CA 0.872 57.204 56.287 0.075 0.000 0.748 395 K CB -2.031 30.543 32.500 0.123 0.000 1.247 395 K HN 0.602 nan 8.250 nan 0.000 0.482 396 K N 0.387 120.826 120.400 0.064 0.000 2.318 396 K HA 0.476 4.799 4.320 0.006 0.000 0.249 396 K C 0.189 176.899 176.600 0.184 0.000 0.942 396 K CA -0.589 55.764 56.287 0.111 0.000 0.808 396 K CB 2.014 34.531 32.500 0.028 0.000 1.189 396 K HN 0.219 nan 8.250 nan 0.000 0.428 397 S N -0.088 115.708 115.700 0.159 0.000 2.600 397 S HA 0.761 5.235 4.470 0.006 0.000 0.300 397 S C -0.643 173.986 174.600 0.048 0.000 1.087 397 S CA -0.593 57.689 58.200 0.137 0.000 0.965 397 S CB 1.622 64.853 63.200 0.053 0.000 1.089 397 S HN 0.614 nan 8.310 nan 0.000 0.496 398 S N 0.273 115.992 115.700 0.032 0.000 2.596 398 S HA 0.649 5.123 4.470 0.006 0.000 0.270 398 S C -0.504 174.101 174.600 0.009 0.000 1.155 398 S CA -0.825 57.381 58.200 0.011 0.000 0.827 398 S CB 0.969 64.171 63.200 0.003 0.000 1.130 398 S HN 1.085 nan 8.310 nan 0.000 0.467 399 S N -0.165 115.536 115.700 0.003 0.000 2.562 399 S HA 0.306 4.780 4.470 0.006 0.000 0.281 399 S C 0.557 175.141 174.600 -0.026 0.000 1.333 399 S CA -0.699 57.505 58.200 0.007 0.000 1.052 399 S CB -0.368 62.825 63.200 -0.011 0.000 0.884 399 S HN 0.624 nan 8.310 nan 0.000 0.506 400 L N 4.232 125.452 121.223 -0.006 0.000 2.592 400 L HA 0.223 4.567 4.340 0.006 0.000 0.227 400 L C 2.203 178.927 176.870 -0.243 0.000 1.127 400 L CA 0.117 54.936 54.840 -0.034 0.000 0.884 400 L CB -0.246 41.872 42.059 0.099 0.000 1.065 400 L HN 0.735 nan 8.230 nan 0.000 0.457 401 K N 0.829 120.921 120.400 -0.514 0.000 2.360 401 K HA -0.111 4.213 4.320 0.006 0.000 0.201 401 K C 1.677 178.098 176.600 -0.297 0.000 1.046 401 K CA 1.127 56.990 56.287 -0.707 0.000 0.945 401 K CB 0.040 32.212 32.500 -0.547 0.000 0.750 401 K HN 0.368 nan 8.250 nan 0.000 0.464 402 G N -0.679 108.011 108.800 -0.183 0.000 3.126 402 G HA2 0.428 4.392 3.960 0.006 0.000 0.224 402 G HA3 0.428 4.392 3.960 0.006 0.000 0.224 402 G C -0.181 174.674 174.900 -0.075 0.000 1.142 402 G CA 0.319 45.356 45.100 -0.105 0.000 0.759 402 G HN 0.460 nan 8.290 nan 0.000 0.550 403 A N -0.355 122.420 122.820 -0.076 0.000 6.438 403 A HA 0.017 4.340 4.320 0.006 0.000 0.220 403 A C 1.959 179.529 177.584 -0.024 0.000 2.395 403 A CA 0.888 52.901 52.037 -0.039 0.000 0.685 403 A CB -1.701 17.280 19.000 -0.031 0.000 0.853 403 A HN 1.645 nan 8.150 nan 0.000 0.351 404 S N -0.919 114.773 115.700 -0.014 0.000 2.464 404 S HA -0.090 4.384 4.470 0.006 0.000 0.255 404 S C 1.915 176.507 174.600 -0.013 0.000 1.027 404 S CA 2.335 60.529 58.200 -0.010 0.000 0.994 404 S CB -1.199 61.996 63.200 -0.008 0.000 0.769 404 S HN 2.507 nan 8.310 nan 0.000 0.502 405 G N 0.790 109.579 108.800 -0.019 0.000 3.079 405 G HA2 0.064 4.027 3.960 0.006 0.000 0.205 405 G HA3 0.064 4.027 3.960 0.006 0.000 0.205 405 G C 1.024 175.911 174.900 -0.021 0.000 1.203 405 G CA 0.043 45.130 45.100 -0.020 0.000 0.929 405 G HN 0.469 nan 8.290 nan 0.000 0.498 406 K N -0.290 120.100 120.400 -0.016 0.000 2.402 406 K HA 0.322 4.646 4.320 0.006 0.000 0.203 406 K C 1.196 177.788 176.600 -0.012 0.000 1.077 406 K CA 0.439 56.718 56.287 -0.013 0.000 1.051 406 K CB 1.241 33.738 32.500 -0.004 0.000 0.907 406 K HN 0.435 nan 8.250 nan 0.000 0.554 407 G N 1.636 110.429 108.800 -0.012 0.000 2.472 407 G HA2 -0.182 3.781 3.960 0.006 0.000 0.205 407 G HA3 -0.182 3.781 3.960 0.006 0.000 0.205 407 G C -1.479 173.429 174.900 0.014 0.000 1.270 407 G CA -0.792 44.300 45.100 -0.014 0.000 0.974 407 G HN 0.076 nan 8.290 nan 0.000 0.542 408 D N 1.481 121.901 120.400 0.034 0.000 2.443 408 D HA 0.217 4.861 4.640 0.006 0.000 0.239 408 D C 0.464 176.805 176.300 0.067 0.000 1.136 408 D CA 0.156 54.191 54.000 0.058 0.000 0.879 408 D CB 0.258 41.113 40.800 0.092 0.000 1.195 408 D HN 0.361 nan 8.370 nan 0.000 0.443 409 N N 1.647 120.362 118.700 0.025 0.000 2.488 409 N HA 0.354 5.097 4.740 0.006 0.000 0.274 409 N C 0.192 175.675 175.510 -0.045 0.000 1.111 409 N CA -0.147 52.890 53.050 -0.023 0.000 0.974 409 N CB 1.255 39.706 38.487 -0.060 0.000 1.089 409 N HN 0.441 nan 8.380 nan 0.000 0.465 410 I N -2.575 117.937 120.570 -0.096 0.000 3.095 410 I HA 0.563 4.736 4.170 0.006 0.000 0.310 410 I C -1.206 174.796 176.117 -0.192 0.000 1.196 410 I CA -1.071 60.165 61.300 -0.106 0.000 0.985 410 I CB 1.585 39.528 38.000 -0.095 0.000 1.250 410 I HN 0.062 nan 8.210 nan 0.000 0.446 411 F N 1.622 121.567 119.950 -0.007 0.000 2.394 411 F HA 0.445 4.975 4.527 0.006 0.000 0.340 411 F C 0.511 176.207 175.800 -0.172 0.000 1.105 411 F CA 0.074 58.074 58.000 0.000 0.000 1.124 411 F CB 1.365 40.434 39.000 0.115 0.000 1.145 411 F HN 0.503 nan 8.300 nan 0.000 0.505 412 Q N 3.807 123.567 119.800 -0.066 0.000 3.090 412 Q HA 0.414 4.758 4.340 0.006 0.000 0.241 412 Q C -1.822 174.021 176.000 -0.262 0.000 0.958 412 Q CA -0.258 55.264 55.803 -0.468 0.000 0.715 412 Q CB 1.376 29.745 28.738 -0.616 0.000 1.298 412 Q HN 0.495 nan 8.270 nan 0.000 0.468 413 V N 2.333 122.141 119.914 -0.177 0.000 2.513 413 V HA 0.402 4.526 4.120 0.006 0.000 0.299 413 V C -0.468 175.395 176.094 -0.385 0.000 1.035 413 V CA -0.631 61.417 62.300 -0.419 0.000 0.889 413 V CB 1.931 33.292 31.823 -0.768 0.000 0.988 413 V HN 0.579 nan 8.190 nan 0.000 0.440 414 Q N 3.663 123.230 119.800 -0.389 0.000 2.339 414 Q HA 0.521 4.864 4.340 0.006 0.000 0.268 414 Q C -1.653 174.180 176.000 -0.278 0.000 1.027 414 Q CA -0.386 55.242 55.803 -0.292 0.000 0.759 414 Q CB 1.198 29.867 28.738 -0.113 0.000 1.244 414 Q HN 0.676 nan 8.270 nan 0.000 0.464 415 F N 3.154 123.015 119.950 -0.148 0.000 2.394 415 F HA 0.330 4.861 4.527 0.006 0.000 0.340 415 F C -0.238 175.460 175.800 -0.170 0.000 1.105 415 F CA -1.079 56.831 58.000 -0.149 0.000 1.124 415 F CB 0.982 39.880 39.000 -0.171 0.000 1.145 415 F HN 0.372 nan 8.300 nan 0.000 0.505 416 L N 5.114 126.378 121.223 0.069 0.000 2.262 416 L HA 0.454 4.797 4.340 0.006 0.000 0.288 416 L C -0.099 176.698 176.870 -0.120 0.000 1.035 416 L CA -0.467 54.339 54.840 -0.058 0.000 0.820 416 L CB 1.095 43.130 42.059 -0.041 0.000 1.204 416 L HN 0.412 nan 8.230 nan 0.000 0.424 417 V N 1.527 121.294 119.914 -0.244 0.000 3.166 417 V HA 0.823 4.946 4.120 0.006 0.000 0.317 417 V C -0.500 175.415 176.094 -0.298 0.000 1.136 417 V CA -0.785 61.306 62.300 -0.349 0.000 1.035 417 V CB 2.258 33.633 31.823 -0.748 0.000 1.110 417 V HN 0.713 nan 8.190 nan 0.000 0.450 418 K N 0.101 120.221 120.400 -0.466 0.000 2.579 418 K HA 0.584 4.907 4.320 0.006 0.000 0.284 418 K C -2.038 174.332 176.600 -0.383 0.000 0.990 418 K CA -0.260 55.782 56.287 -0.409 0.000 0.880 418 K CB 2.167 34.369 32.500 -0.497 0.000 1.488 418 K HN 1.190 nan 8.250 nan 0.000 0.425 419 D N 0.171 120.534 120.400 -0.061 0.000 2.812 419 D HA 0.334 4.977 4.640 0.006 0.000 0.318 419 D C 0.363 176.766 176.300 0.171 0.000 1.234 419 D CA -0.240 53.845 54.000 0.141 0.000 0.989 419 D CB 0.612 41.468 40.800 0.092 0.000 1.442 419 D HN 0.442 nan 8.370 nan 0.000 0.537 420 A N 0.240 123.130 122.820 0.117 0.000 1.877 420 A HA -0.110 4.214 4.320 0.006 0.000 0.216 420 A C 2.057 179.642 177.584 0.003 0.000 1.186 420 A CA 3.043 55.108 52.037 0.047 0.000 0.620 420 A CB -1.292 17.681 19.000 -0.045 0.000 0.822 420 A HN 0.765 nan 8.150 nan 0.000 0.443 421 S N -0.536 115.152 115.700 -0.020 0.000 2.469 421 S HA -0.112 4.362 4.470 0.006 0.000 0.238 421 S C 1.368 175.956 174.600 -0.019 0.000 0.998 421 S CA 1.830 60.008 58.200 -0.037 0.000 0.957 421 S CB -0.862 62.317 63.200 -0.035 0.000 0.764 421 S HN 0.874 nan 8.310 nan 0.000 0.514 422 T N -3.191 111.368 114.554 0.009 0.000 3.145 422 T HA 0.355 4.709 4.350 0.006 0.000 0.281 422 T C 1.181 175.938 174.700 0.095 0.000 1.003 422 T CA -0.056 62.076 62.100 0.055 0.000 0.901 422 T CB 0.270 69.187 68.868 0.080 0.000 1.112 422 T HN 0.169 nan 8.240 nan 0.000 0.535 423 Q N 1.664 121.519 119.800 0.091 0.000 2.133 423 Q HA 0.005 4.348 4.340 0.006 0.000 0.208 423 Q C 1.762 177.825 176.000 0.105 0.000 0.991 423 Q CA 1.813 57.696 55.803 0.133 0.000 0.867 423 Q CB -0.690 28.122 28.738 0.124 0.000 0.911 423 Q HN 0.688 nan 8.270 nan 0.000 0.417 424 L N 0.411 121.673 121.223 0.065 0.000 2.375 424 L HA 0.057 4.400 4.340 0.006 0.000 0.215 424 L C 0.708 177.603 176.870 0.042 0.000 1.108 424 L CA 0.031 54.902 54.840 0.050 0.000 0.830 424 L CB -0.676 41.402 42.059 0.033 0.000 0.959 424 L HN 0.275 nan 8.230 nan 0.000 0.457 425 N N -0.344 118.383 118.700 0.045 0.000 2.288 425 N HA -0.148 4.596 4.740 0.006 0.000 0.237 425 N C 0.223 175.749 175.510 0.027 0.000 1.311 425 N CA -0.018 53.052 53.050 0.034 0.000 0.909 425 N CB 0.010 38.523 38.487 0.042 0.000 1.167 425 N HN -0.004 nan 8.380 nan 0.000 0.476 426 N N -0.578 118.124 118.700 0.003 0.000 2.389 426 N HA 0.037 4.781 4.740 0.006 0.000 0.237 426 N C -0.988 174.482 175.510 -0.066 0.000 1.148 426 N CA -0.371 52.667 53.050 -0.019 0.000 0.854 426 N CB -0.257 38.219 38.487 -0.019 0.000 1.115 426 N HN 0.412 nan 8.380 nan 0.000 0.492 427 N N -0.458 118.187 118.700 -0.092 0.000 2.432 427 N HA 0.298 5.041 4.740 0.006 0.000 0.292 427 N C -0.920 174.371 175.510 -0.365 0.000 1.193 427 N CA -0.118 52.760 53.050 -0.288 0.000 0.878 427 N CB 1.930 40.151 38.487 -0.444 0.000 1.252 427 N HN -0.089 nan 8.380 nan 0.000 0.520 428 T N 0.121 114.302 114.554 -0.622 0.000 2.916 428 T HA 0.613 4.967 4.350 0.006 0.000 0.305 428 T C -1.739 172.452 174.700 -0.847 0.000 1.119 428 T CA -0.416 61.390 62.100 -0.490 0.000 1.008 428 T CB 0.304 69.021 68.868 -0.251 0.000 1.129 428 T HN 0.262 nan 8.240 nan 0.000 0.480 429 Y N 1.698 121.727 120.300 -0.452 0.000 2.429 429 Y HA 0.608 5.162 4.550 0.006 0.000 0.342 429 Y C 0.787 176.410 175.900 -0.462 0.000 1.004 429 Y CA -1.231 56.455 58.100 -0.691 0.000 1.075 429 Y CB 1.288 38.872 38.460 -1.459 0.000 1.214 429 Y HN 0.351 nan 8.280 nan 0.000 0.455 430 R N 1.717 122.135 120.500 -0.138 0.000 2.265 430 R HA 0.579 4.922 4.340 0.006 0.000 0.314 430 R C -1.333 175.047 176.300 0.133 0.000 1.053 430 R CA -0.574 55.531 56.100 0.007 0.000 0.931 430 R CB 0.949 31.290 30.300 0.069 0.000 1.024 430 R HN 0.401 nan 8.270 nan 0.000 0.457 431 V N 5.819 125.738 119.914 0.009 0.000 2.483 431 V HA 0.349 4.472 4.120 0.006 0.000 0.297 431 V C -0.049 175.992 176.094 -0.089 0.000 1.027 431 V CA -0.768 61.546 62.300 0.024 0.000 0.855 431 V CB 1.838 33.592 31.823 -0.115 0.000 0.995 431 V HN 0.585 nan 8.190 nan 0.000 0.424 432 L N 4.853 125.984 121.223 -0.154 0.000 2.360 432 L HA 0.612 4.955 4.340 0.006 0.000 0.271 432 L C -0.588 176.118 176.870 -0.273 0.000 1.057 432 L CA -0.724 53.909 54.840 -0.346 0.000 0.803 432 L CB 1.546 43.182 42.059 -0.705 0.000 1.207 432 L HN 0.460 nan 8.230 nan 0.000 0.445 433 L N 2.847 123.941 121.223 -0.216 0.000 2.470 433 L HA 0.398 4.742 4.340 0.006 0.000 0.253 433 L C -1.494 175.494 176.870 0.196 0.000 1.163 433 L CA 0.004 54.742 54.840 -0.170 0.000 0.932 433 L CB 0.240 42.003 42.059 -0.493 0.000 1.213 433 L HN 0.246 nan 8.230 nan 0.000 0.485 434 Y N 1.488 121.702 120.300 -0.144 0.000 2.464 434 Y HA 0.372 4.926 4.550 0.006 0.000 0.326 434 Y C 1.413 177.274 175.900 -0.065 0.000 0.969 434 Y CA -0.937 57.096 58.100 -0.111 0.000 1.270 434 Y CB 1.422 39.792 38.460 -0.150 0.000 1.103 434 Y HN 0.564 nan 8.280 nan 0.000 0.491 435 T N -2.198 112.421 114.554 0.108 0.000 3.122 435 T HA -0.061 4.292 4.350 0.006 0.000 0.250 435 T C 1.502 176.230 174.700 0.047 0.000 1.067 435 T CA -0.098 62.067 62.100 0.108 0.000 0.966 435 T CB 0.177 69.177 68.868 0.220 0.000 1.002 435 T HN 0.524 nan 8.240 nan 0.000 0.542 436 Q N 2.045 121.803 119.800 -0.070 0.000 2.248 436 Q HA -0.201 4.143 4.340 0.006 0.000 0.208 436 Q C 0.462 176.472 176.000 0.016 0.000 0.984 436 Q CA 1.742 57.469 55.803 -0.127 0.000 0.875 436 Q CB -0.597 27.794 28.738 -0.577 0.000 0.910 436 Q HN 0.527 nan 8.270 nan 0.000 0.433 437 D N -0.380 120.038 120.400 0.031 0.000 2.402 437 D HA 0.246 4.890 4.640 0.006 0.000 0.216 437 D C 0.721 177.063 176.300 0.070 0.000 1.128 437 D CA 0.671 54.709 54.000 0.064 0.000 0.833 437 D CB 0.857 41.693 40.800 0.060 0.000 0.971 437 D HN 0.501 nan 8.370 nan 0.000 0.503 438 G N 1.015 109.861 108.800 0.077 0.000 2.194 438 G HA2 -0.249 3.714 3.960 0.006 0.000 0.236 438 G HA3 -0.249 3.714 3.960 0.006 0.000 0.236 438 G C 0.310 175.263 174.900 0.088 0.000 0.987 438 G CA -0.401 44.750 45.100 0.086 0.000 0.635 438 G HN 0.325 nan 8.290 nan 0.000 0.520 439 L N 1.086 122.356 121.223 0.079 0.000 2.369 439 L HA 0.453 4.797 4.340 0.006 0.000 0.279 439 L C 1.709 178.624 176.870 0.075 0.000 1.108 439 L CA 0.933 55.818 54.840 0.075 0.000 0.852 439 L CB 0.542 42.638 42.059 0.062 0.000 1.169 439 L HN 1.029 nan 8.230 nan 0.000 0.452 440 G N 2.577 111.427 108.800 0.083 0.000 2.143 440 G HA2 -0.345 3.618 3.960 0.006 0.000 0.248 440 G HA3 -0.345 3.618 3.960 0.006 0.000 0.248 440 G C 1.055 176.016 174.900 0.101 0.000 0.991 440 G CA 0.470 45.618 45.100 0.080 0.000 0.689 440 G HN 0.829 nan 8.290 nan 0.000 0.522 441 A N 0.304 123.207 122.820 0.138 0.000 1.948 441 A HA -0.081 4.243 4.320 0.006 0.000 0.220 441 A C 1.946 179.655 177.584 0.209 0.000 1.177 441 A CA 2.024 54.185 52.037 0.207 0.000 0.636 441 A CB -0.267 18.845 19.000 0.186 0.000 0.815 441 A HN 0.513 nan 8.150 nan 0.000 0.449 442 N N -1.421 117.367 118.700 0.146 0.000 2.268 442 N HA 0.082 4.825 4.740 0.006 0.000 0.204 442 N C 0.803 176.349 175.510 0.059 0.000 1.124 442 N CA -0.038 53.084 53.050 0.121 0.000 0.838 442 N CB -0.192 38.349 38.487 0.089 0.000 0.994 442 N HN 0.508 nan 8.380 nan 0.000 0.489 443 F N 0.961 120.821 119.950 -0.150 0.000 2.091 443 F HA -0.162 4.369 4.527 0.006 0.000 0.299 443 F C 1.242 176.835 175.800 -0.345 0.000 1.103 443 F CA 1.638 59.451 58.000 -0.312 0.000 1.228 443 F CB -0.199 38.473 39.000 -0.547 0.000 0.984 443 F HN -0.054 nan 8.300 nan 0.000 0.477 444 F N 0.313 120.250 119.950 -0.021 0.000 2.797 444 F HA 0.117 4.647 4.527 0.006 0.000 0.302 444 F C 0.896 176.692 175.800 -0.007 0.000 1.130 444 F CA 0.229 58.209 58.000 -0.033 0.000 1.387 444 F CB -0.364 38.669 39.000 0.054 0.000 1.107 444 F HN -0.025 nan 8.300 nan 0.000 0.577 445 N N 0.356 119.132 118.700 0.126 0.000 2.741 445 N HA -0.171 4.572 4.740 0.006 0.000 0.250 445 N C -1.052 174.562 175.510 0.172 0.000 1.115 445 N CA 0.597 53.712 53.050 0.108 0.000 0.724 445 N CB -1.542 36.978 38.487 0.054 0.000 1.090 445 N HN 0.086 nan 8.380 nan 0.000 0.558 446 V N 0.729 120.804 119.914 0.269 0.000 2.532 446 V HA 0.177 4.301 4.120 0.006 0.000 0.294 446 V C 0.238 176.575 176.094 0.405 0.000 1.036 446 V CA -1.047 61.432 62.300 0.298 0.000 0.876 446 V CB 2.227 34.245 31.823 0.326 0.000 1.012 446 V HN -0.063 nan 8.190 nan 0.000 0.432 447 K N 2.994 123.562 120.400 0.280 0.000 2.448 447 K HA 0.400 4.724 4.320 0.006 0.000 0.278 447 K C 0.674 177.418 176.600 0.239 0.000 1.009 447 K CA 0.114 56.563 56.287 0.271 0.000 0.995 447 K CB 1.046 33.639 32.500 0.155 0.000 0.917 447 K HN 0.858 nan 8.250 nan 0.000 0.481 448 A N 2.724 125.647 122.820 0.173 0.000 2.586 448 A HA 0.022 4.346 4.320 0.006 0.000 0.231 448 A C 0.237 177.744 177.584 -0.129 0.000 1.055 448 A CA 0.578 52.453 52.037 -0.269 0.000 0.756 448 A CB 0.119 18.896 19.000 -0.371 0.000 0.988 448 A HN 0.754 nan 8.150 nan 0.000 0.509 449 D N -0.327 119.966 120.400 -0.178 0.000 2.694 449 D HA 0.081 4.724 4.640 0.006 0.000 0.260 449 D C -1.173 175.073 176.300 -0.090 0.000 1.250 449 D CA -0.575 53.375 54.000 -0.082 0.000 0.763 449 D CB 0.812 41.595 40.800 -0.029 0.000 1.311 449 D HN 0.439 nan 8.370 nan 0.000 0.420 450 N N 2.166 120.843 118.700 -0.039 0.000 2.406 450 N HA 0.043 4.786 4.740 0.006 0.000 0.274 450 N C 1.159 176.646 175.510 -0.038 0.000 1.249 450 N CA 0.193 53.241 53.050 -0.002 0.000 0.951 450 N CB 0.179 38.688 38.487 0.037 0.000 1.241 450 N HN 0.421 nan 8.380 nan 0.000 0.485 451 L N 3.034 124.184 121.223 -0.123 0.000 2.362 451 L HA -0.099 4.244 4.340 0.006 0.000 0.219 451 L C 1.643 178.360 176.870 -0.256 0.000 1.134 451 L CA 0.558 55.271 54.840 -0.211 0.000 0.807 451 L CB -0.398 41.484 42.059 -0.294 0.000 0.927 451 L HN 0.582 nan 8.230 nan 0.000 0.447 452 H N 0.459 119.495 119.070 -0.056 0.000 2.495 452 H HA -0.023 4.536 4.556 0.006 0.000 0.287 452 H C 1.622 176.927 175.328 -0.039 0.000 1.033 452 H CA 1.013 57.033 56.048 -0.047 0.000 1.307 452 H CB 0.425 30.165 29.762 -0.038 0.000 1.401 452 H HN 0.416 nan 8.280 nan 0.000 0.555 453 K N -0.057 120.377 120.400 0.056 0.000 2.387 453 K HA 0.028 4.351 4.320 0.006 0.000 0.197 453 K C 0.660 177.259 176.600 -0.001 0.000 1.127 453 K CA -0.170 56.133 56.287 0.026 0.000 0.950 453 K CB 0.759 33.277 32.500 0.030 0.000 1.017 453 K HN -0.098 nan 8.250 nan 0.000 0.519 454 N N 1.558 120.248 118.700 -0.016 0.000 2.602 454 N HA 0.153 4.896 4.740 0.006 0.000 0.238 454 N C 0.317 175.806 175.510 -0.035 0.000 1.084 454 N CA -0.088 52.950 53.050 -0.019 0.000 0.952 454 N CB 1.211 39.688 38.487 -0.016 0.000 1.244 454 N HN 0.155 nan 8.380 nan 0.000 0.512 455 A N 3.306 126.109 122.820 -0.029 0.000 1.933 455 A HA -0.151 4.173 4.320 0.006 0.000 0.218 455 A C 1.654 179.217 177.584 -0.035 0.000 1.175 455 A CA 1.345 53.360 52.037 -0.037 0.000 0.628 455 A CB -0.169 18.815 19.000 -0.026 0.000 0.814 455 A HN 0.665 nan 8.150 nan 0.000 0.444 456 D N 0.123 120.512 120.400 -0.019 0.000 2.097 456 D HA -0.111 4.533 4.640 0.006 0.000 0.195 456 D C 2.256 178.551 176.300 -0.009 0.000 0.989 456 D CA 1.596 55.590 54.000 -0.009 0.000 0.827 456 D CB -0.301 40.501 40.800 0.004 0.000 0.966 456 D HN 0.458 nan 8.370 nan 0.000 0.456 457 A N 1.230 124.045 122.820 -0.008 0.000 1.898 457 A HA -0.171 4.152 4.320 0.006 0.000 0.216 457 A C 2.197 179.754 177.584 -0.045 0.000 1.181 457 A CA 1.356 53.394 52.037 0.002 0.000 0.620 457 A CB -0.487 18.521 19.000 0.012 0.000 0.819 457 A HN 0.094 nan 8.150 nan 0.000 0.442 458 R N -0.288 120.160 120.500 -0.087 0.000 2.083 458 R HA -0.216 4.127 4.340 0.006 0.000 0.237 458 R C 2.198 178.406 176.300 -0.152 0.000 1.137 458 R CA 2.082 58.089 56.100 -0.156 0.000 0.951 458 R CB -0.207 29.995 30.300 -0.162 0.000 0.851 458 R HN 0.340 nan 8.270 nan 0.000 0.434 459 K N 0.942 121.285 120.400 -0.096 0.000 2.057 459 K HA -0.120 4.203 4.320 0.006 0.000 0.207 459 K C 1.761 178.326 176.600 -0.060 0.000 1.049 459 K CA 1.788 58.029 56.287 -0.076 0.000 0.931 459 K CB 0.016 32.489 32.500 -0.045 0.000 0.714 459 K HN 0.156 nan 8.250 nan 0.000 0.440 460 K N -0.002 120.377 120.400 -0.034 0.000 2.057 460 K HA -0.061 4.263 4.320 0.006 0.000 0.207 460 K C 2.046 178.639 176.600 -0.013 0.000 1.049 460 K CA 1.529 57.818 56.287 0.003 0.000 0.931 460 K CB -0.167 32.358 32.500 0.042 0.000 0.714 460 K HN 0.133 nan 8.250 nan 0.000 0.440 461 L N 0.801 121.967 121.223 -0.094 0.000 2.093 461 L HA -0.154 4.190 4.340 0.006 0.000 0.208 461 L C 2.121 178.832 176.870 -0.266 0.000 1.085 461 L CA 1.198 55.912 54.840 -0.210 0.000 0.755 461 L CB -0.347 41.490 42.059 -0.369 0.000 0.904 461 L HN 0.208 nan 8.230 nan 0.000 0.435 462 E N 0.126 120.167 120.200 -0.264 0.000 2.110 462 E HA -0.214 4.139 4.350 0.006 0.000 0.193 462 E C 1.662 178.222 176.600 -0.067 0.000 0.988 462 E CA 1.241 57.512 56.400 -0.215 0.000 0.804 462 E CB -0.008 29.586 29.700 -0.178 0.000 0.745 462 E HN 0.455 nan 8.360 nan 0.000 0.458 463 D N 0.065 120.449 120.400 -0.027 0.000 2.117 463 D HA -0.066 4.577 4.640 0.006 0.000 0.198 463 D C 2.053 178.399 176.300 0.078 0.000 0.982 463 D CA 0.845 54.859 54.000 0.023 0.000 0.828 463 D CB -0.230 40.586 40.800 0.027 0.000 0.967 463 D HN -0.043 nan 8.370 nan 0.000 0.464 464 S N 0.609 116.384 115.700 0.126 0.000 2.382 464 S HA -0.137 4.336 4.470 0.006 0.000 0.228 464 S C 2.092 176.872 174.600 0.299 0.000 1.027 464 S CA 1.040 59.385 58.200 0.240 0.000 0.991 464 S CB -0.190 63.244 63.200 0.389 0.000 0.823 464 S HN 0.360 nan 8.310 nan 0.000 0.469 465 A N 1.806 124.811 122.820 0.308 0.000 1.877 465 A HA -0.170 4.153 4.320 0.006 0.000 0.216 465 A C 2.019 179.732 177.584 0.216 0.000 1.186 465 A CA 1.496 53.763 52.037 0.382 0.000 0.620 465 A CB -0.558 18.630 19.000 0.313 0.000 0.822 465 A HN 0.561 nan 8.150 nan 0.000 0.443 466 E N -0.759 119.515 120.200 0.124 0.000 2.110 466 E HA -0.165 4.188 4.350 0.006 0.000 0.193 466 E C 1.850 178.486 176.600 0.060 0.000 0.988 466 E CA 1.023 57.470 56.400 0.078 0.000 0.804 466 E CB -0.237 29.489 29.700 0.042 0.000 0.745 466 E HN 0.442 nan 8.360 nan 0.000 0.458 467 L N 0.546 121.806 121.223 0.062 0.000 2.056 467 L HA -0.157 4.187 4.340 0.006 0.000 0.207 467 L C 2.200 179.071 176.870 0.002 0.000 1.078 467 L CA 1.347 56.196 54.840 0.014 0.000 0.749 467 L CB -0.293 41.777 42.059 0.018 0.000 0.901 467 L HN 0.116 nan 8.230 nan 0.000 0.433 468 L N -1.286 119.977 121.223 0.066 0.000 2.093 468 L HA -0.178 4.166 4.340 0.006 0.000 0.208 468 L C 2.199 179.078 176.870 0.014 0.000 1.085 468 L CA 1.704 56.562 54.840 0.030 0.000 0.755 468 L CB -0.805 41.300 42.059 0.076 0.000 0.904 468 L HN 0.425 nan 8.230 nan 0.000 0.435 469 T N -3.630 110.962 114.554 0.063 0.000 3.129 469 T HA -0.015 4.339 4.350 0.006 0.000 0.251 469 T C 0.812 175.538 174.700 0.044 0.000 1.117 469 T CA -0.226 61.917 62.100 0.072 0.000 1.034 469 T CB -0.066 68.868 68.868 0.109 0.000 0.968 469 T HN 0.073 nan 8.240 nan 0.000 0.526 470 K N 1.185 121.585 120.400 0.001 0.000 2.350 470 K HA 0.238 4.562 4.320 0.006 0.000 0.279 470 K C -0.226 176.337 176.600 -0.063 0.000 1.027 470 K CA -0.858 55.422 56.287 -0.012 0.000 0.969 470 K CB 0.192 32.666 32.500 -0.043 0.000 0.954 470 K HN 0.209 nan 8.250 nan 0.000 0.474 471 F N 4.923 124.795 119.950 -0.130 0.000 2.602 471 F HA -0.055 4.475 4.527 0.006 0.000 0.367 471 F C 0.860 176.517 175.800 -0.239 0.000 1.126 471 F CA 0.873 58.757 58.000 -0.193 0.000 1.321 471 F CB 0.112 39.028 39.000 -0.140 0.000 1.094 471 F HN 0.944 nan 8.300 nan 0.000 0.594 472 N N 1.606 119.333 118.700 -1.621 0.000 2.936 472 N HA -0.237 4.507 4.740 0.006 0.000 0.236 472 N C -0.506 174.501 175.510 -0.839 0.000 0.930 472 N CA 1.144 53.425 53.050 -1.281 0.000 0.966 472 N CB -1.248 36.596 38.487 -1.073 0.000 1.090 472 N HN 0.478 nan 8.380 nan 0.000 0.592 473 S N 0.064 115.299 115.700 -0.775 0.000 2.537 473 S HA 0.576 5.050 4.470 0.006 0.000 0.275 473 S C -0.443 173.712 174.600 -0.741 0.000 1.272 473 S CA -0.188 57.697 58.200 -0.526 0.000 1.050 473 S CB 0.821 63.837 63.200 -0.306 0.000 0.961 473 S HN 0.224 nan 8.310 nan 0.000 0.496 474 Y N 0.456 120.678 120.300 -0.130 0.000 2.605 474 Y HA 0.621 5.175 4.550 0.006 0.000 0.343 474 Y C -0.192 175.623 175.900 -0.141 0.000 1.036 474 Y CA -1.013 57.045 58.100 -0.070 0.000 1.065 474 Y CB 1.316 39.752 38.460 -0.039 0.000 1.288 474 Y HN 0.276 nan 8.280 nan 0.000 0.481 475 V N 1.258 121.098 119.914 -0.123 0.000 2.604 475 V HA 0.357 4.480 4.120 0.006 0.000 0.305 475 V C -1.278 174.563 176.094 -0.420 0.000 1.043 475 V CA -0.724 61.379 62.300 -0.327 0.000 0.888 475 V CB 1.875 33.362 31.823 -0.561 0.000 0.995 475 V HN 0.715 nan 8.190 nan 0.000 0.429 476 D N 3.133 123.397 120.400 -0.227 0.000 2.440 476 D HA 0.746 5.390 4.640 0.006 0.000 0.239 476 D C -0.499 175.736 176.300 -0.108 0.000 1.084 476 D CA -0.012 53.893 54.000 -0.158 0.000 0.843 476 D CB 1.662 42.425 40.800 -0.061 0.000 1.097 476 D HN 0.867 nan 8.370 nan 0.000 0.531 477 A N 2.682 125.439 122.820 -0.105 0.000 2.587 477 A HA 0.650 4.974 4.320 0.006 0.000 0.293 477 A C -1.348 176.245 177.584 0.016 0.000 1.087 477 A CA -0.679 51.360 52.037 0.004 0.000 0.692 477 A CB 1.555 20.602 19.000 0.078 0.000 1.291 477 A HN 0.311 nan 8.150 nan 0.000 0.407 478 V N 1.309 121.226 119.914 0.005 0.000 2.472 478 V HA 0.616 4.740 4.120 0.006 0.000 0.290 478 V C 0.007 176.111 176.094 0.016 0.000 1.037 478 V CA -0.185 62.072 62.300 -0.072 0.000 0.908 478 V CB 1.319 32.960 31.823 -0.303 0.000 0.985 478 V HN 1.203 nan 8.190 nan 0.000 0.454 479 V N 1.907 121.857 119.914 0.060 0.000 2.914 479 V HA 0.749 4.872 4.120 0.006 0.000 0.314 479 V C -0.679 175.536 176.094 0.201 0.000 1.084 479 V CA -0.818 61.564 62.300 0.138 0.000 0.963 479 V CB 1.973 33.891 31.823 0.158 0.000 1.025 479 V HN 0.906 nan 8.190 nan 0.000 0.432 480 E N 2.271 122.590 120.200 0.199 0.000 2.187 480 E HA 0.467 4.821 4.350 0.006 0.000 0.268 480 E C -0.489 176.228 176.600 0.196 0.000 0.896 480 E CA -0.909 55.602 56.400 0.184 0.000 0.766 480 E CB 1.850 31.608 29.700 0.096 0.000 1.142 480 E HN 0.818 nan 8.360 nan 0.000 0.408 481 R N 4.080 124.700 120.500 0.200 0.000 2.347 481 R HA 0.268 4.612 4.340 0.006 0.000 0.304 481 R C -0.668 175.586 176.300 -0.075 0.000 1.072 481 R CA -0.109 55.958 56.100 -0.055 0.000 0.980 481 R CB 0.640 30.924 30.300 -0.027 0.000 0.986 481 R HN 0.500 nan 8.270 nan 0.000 0.448 482 R N 3.577 123.997 120.500 -0.134 0.000 2.510 482 R HA 0.064 4.407 4.340 0.006 0.000 0.287 482 R C -1.012 175.251 176.300 -0.061 0.000 1.084 482 R CA -0.593 55.470 56.100 -0.061 0.000 0.934 482 R CB 0.905 31.200 30.300 -0.009 0.000 1.201 482 R HN 0.900 nan 8.270 nan 0.000 0.431 483 N N 2.812 121.469 118.700 -0.073 0.000 2.699 483 N HA -0.224 4.519 4.740 0.006 0.000 0.256 483 N C 0.528 175.894 175.510 -0.240 0.000 0.993 483 N CA 1.928 54.931 53.050 -0.079 0.000 0.759 483 N CB -0.918 37.590 38.487 0.034 0.000 0.906 483 N HN 1.055 nan 8.380 nan 0.000 0.541 484 G N -2.024 106.544 108.800 -0.387 0.000 2.184 484 G HA2 -0.314 3.650 3.960 0.006 0.000 0.264 484 G HA3 -0.314 3.650 3.960 0.006 0.000 0.264 484 G C 0.140 174.475 174.900 -0.941 0.000 0.975 484 G CA 0.620 45.325 45.100 -0.657 0.000 0.642 484 G HN 0.496 nan 8.290 nan 0.000 0.536 485 F N -0.984 118.730 119.950 -0.392 0.000 2.556 485 F HA 0.729 5.259 4.527 0.006 0.000 0.327 485 F C 0.135 175.642 175.800 -0.487 0.000 1.059 485 F CA -1.385 56.387 58.000 -0.380 0.000 0.953 485 F CB 1.388 40.237 39.000 -0.251 0.000 1.227 485 F HN -0.029 nan 8.300 nan 0.000 0.478 486 Y N 2.299 122.627 120.300 0.045 0.000 2.331 486 Y HA 0.558 5.111 4.550 0.006 0.000 0.338 486 Y C -0.819 175.061 175.900 -0.033 0.000 0.976 486 Y CA -0.889 57.196 58.100 -0.026 0.000 1.137 486 Y CB 1.205 39.619 38.460 -0.077 0.000 1.172 486 Y HN 0.225 nan 8.280 nan 0.000 0.478 487 L N 4.617 125.906 121.223 0.109 0.000 2.329 487 L HA 0.469 4.812 4.340 0.006 0.000 0.279 487 L C -0.208 176.693 176.870 0.052 0.000 1.014 487 L CA -0.479 54.369 54.840 0.013 0.000 0.814 487 L CB 1.297 43.344 42.059 -0.019 0.000 1.257 487 L HN 0.542 nan 8.230 nan 0.000 0.424 488 I N 3.717 124.289 120.570 0.003 0.000 2.634 488 I HA 0.268 4.442 4.170 0.006 0.000 0.284 488 I C 0.166 176.300 176.117 0.029 0.000 1.124 488 I CA -0.028 61.281 61.300 0.014 0.000 1.417 488 I CB 0.446 38.388 38.000 -0.097 0.000 1.396 488 I HN 0.680 nan 8.210 nan 0.000 0.571 489 K N 3.284 123.725 120.400 0.068 0.000 2.579 489 K HA 0.321 4.645 4.320 0.006 0.000 0.284 489 K C -1.093 175.578 176.600 0.118 0.000 0.990 489 K CA -0.847 55.493 56.287 0.090 0.000 0.880 489 K CB 1.475 34.026 32.500 0.085 0.000 1.488 489 K HN 0.450 nan 8.250 nan 0.000 0.425 490 D N 0.300 120.783 120.400 0.138 0.000 2.701 490 D HA -0.136 4.508 4.640 0.006 0.000 0.235 490 D C -1.029 175.361 176.300 0.150 0.000 1.155 490 D CA 1.600 55.697 54.000 0.162 0.000 0.649 490 D CB -1.219 39.745 40.800 0.273 0.000 1.050 490 D HN 0.671 nan 8.370 nan 0.000 0.425 491 T N 0.168 114.814 114.554 0.153 0.000 2.916 491 T HA 0.575 4.929 4.350 0.006 0.000 0.298 491 T C 0.046 174.799 174.700 0.087 0.000 1.031 491 T CA -0.841 61.350 62.100 0.152 0.000 0.993 491 T CB 2.662 71.682 68.868 0.254 0.000 1.045 491 T HN -0.042 nan 8.240 nan 0.000 0.454 492 K N 1.797 122.136 120.400 -0.102 0.000 2.502 492 K HA 0.564 4.888 4.320 0.006 0.000 0.257 492 K C -0.880 175.474 176.600 -0.410 0.000 0.938 492 K CA -0.879 55.224 56.287 -0.307 0.000 0.819 492 K CB 2.422 34.834 32.500 -0.147 0.000 1.333 492 K HN 0.374 nan 8.250 nan 0.000 0.434 493 L N 3.298 124.173 121.223 -0.580 0.000 2.439 493 L HA 0.224 4.568 4.340 0.006 0.000 0.269 493 L C 1.080 177.827 176.870 -0.206 0.000 1.179 493 L CA 0.124 54.737 54.840 -0.379 0.000 0.828 493 L CB 0.336 42.203 42.059 -0.320 0.000 1.106 493 L HN 0.717 nan 8.230 nan 0.000 0.467 494 I N -1.747 118.723 120.570 -0.166 0.000 4.009 494 I HA 0.263 4.436 4.170 0.006 0.000 0.331 494 I C -0.469 175.348 176.117 -0.498 0.000 1.462 494 I CA -0.422 60.698 61.300 -0.300 0.000 1.117 494 I CB 0.134 37.914 38.000 -0.366 0.000 1.091 494 I HN 0.348 nan 8.210 nan 0.000 0.410 495 Y N 0.000 120.255 120.300 -0.075 0.000 2.660 495 Y HA 0.000 4.553 4.550 0.006 0.000 0.201 495 Y CA 0.000 58.073 58.100 -0.045 0.000 1.940 495 Y CB 0.000 38.423 38.460 -0.061 0.000 1.050 495 Y HN 0.000 nan 8.280 nan 0.000 0.758