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 1ph2_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 YLIKDTKLI 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 0.000 175.661 175.900 -0.398 0.000 1.272 36 Y CA 0.000 57.846 58.100 -0.424 0.000 1.940 36 Y CB 0.000 38.056 38.460 -0.673 0.000 1.050 37 E N 2.252 122.369 120.200 -0.139 0.000 2.156 37 E HA 0.472 4.827 4.350 0.008 0.000 0.279 37 E C -1.782 174.727 176.600 -0.152 0.000 0.965 37 E CA -0.613 55.737 56.400 -0.084 0.000 0.789 37 E CB 0.767 30.473 29.700 0.010 0.000 1.098 37 E HN 0.380 nan 8.360 nan 0.000 0.397 38 Y N 2.089 122.535 120.300 0.243 0.000 2.331 38 Y HA 0.443 4.996 4.550 0.006 0.000 0.338 38 Y C 0.056 176.067 175.900 0.186 0.000 0.976 38 Y CA -0.880 57.378 58.100 0.263 0.000 1.137 38 Y CB 1.455 40.087 38.460 0.287 0.000 1.172 38 Y HN 0.261 nan 8.280 nan 0.000 0.478 39 V N 3.858 123.958 119.914 0.310 0.000 2.732 39 V HA 0.412 4.537 4.120 0.008 0.000 0.310 39 V C -0.333 175.871 176.094 0.184 0.000 1.053 39 V CA -0.738 61.684 62.300 0.202 0.000 0.957 39 V CB 1.715 33.635 31.823 0.161 0.000 1.018 39 V HN 0.841 nan 8.190 nan 0.000 0.452 40 E N 3.673 123.932 120.200 0.099 0.000 2.373 40 E HA 0.232 4.587 4.350 0.008 0.000 0.263 40 E C 0.959 177.569 176.600 0.018 0.000 1.073 40 E CA -0.244 56.174 56.400 0.030 0.000 0.894 40 E CB 1.225 30.918 29.700 -0.011 0.000 1.008 40 E HN 0.637 nan 8.360 nan 0.000 0.420 41 L N 1.495 122.682 121.223 -0.060 0.000 2.021 41 L HA -0.300 4.045 4.340 0.008 0.000 0.215 41 L C 2.184 179.111 176.870 0.095 0.000 1.074 41 L CA 1.725 56.550 54.840 -0.026 0.000 0.760 41 L CB -0.602 41.403 42.059 -0.090 0.000 0.889 41 L HN 0.643 nan 8.230 nan 0.000 0.433 42 A N -0.517 122.325 122.820 0.037 0.000 2.119 42 A HA -0.113 4.212 4.320 0.008 0.000 0.217 42 A C 2.188 179.791 177.584 0.033 0.000 1.153 42 A CA 1.114 53.169 52.037 0.031 0.000 0.692 42 A CB -0.186 18.822 19.000 0.012 0.000 0.799 42 A HN 0.379 nan 8.150 nan 0.000 0.458 43 K N -0.282 120.145 120.400 0.045 0.000 2.352 43 K HA 0.335 4.660 4.320 0.008 0.000 0.194 43 K C 0.787 177.424 176.600 0.063 0.000 1.038 43 K CA 0.324 56.638 56.287 0.044 0.000 1.023 43 K CB 0.098 32.622 32.500 0.040 0.000 0.840 43 K HN 0.384 nan 8.250 nan 0.000 0.519 44 A N 1.870 124.756 122.820 0.110 0.000 2.561 44 A HA 0.001 4.325 4.320 0.008 0.000 0.234 44 A C 0.345 177.964 177.584 0.058 0.000 1.055 44 A CA 0.217 52.340 52.037 0.144 0.000 0.756 44 A CB 0.219 19.420 19.000 0.336 0.000 0.986 44 A HN 0.190 nan 8.150 nan 0.000 0.505 45 S N 1.135 116.861 115.700 0.043 0.000 2.564 45 S HA 0.320 4.795 4.470 0.008 0.000 0.278 45 S C 0.828 175.409 174.600 -0.031 0.000 1.333 45 S CA -0.450 57.752 58.200 0.005 0.000 1.048 45 S CB 0.051 63.256 63.200 0.008 0.000 0.900 45 S HN 0.560 nan 8.310 nan 0.000 0.505 46 L N 3.636 124.833 121.223 -0.043 0.000 2.556 46 L HA 0.103 4.448 4.340 0.008 0.000 0.226 46 L C 2.405 179.250 176.870 -0.043 0.000 1.089 46 L CA 0.734 55.535 54.840 -0.064 0.000 0.864 46 L CB -0.241 41.780 42.059 -0.063 0.000 1.067 46 L HN 0.896 nan 8.230 nan 0.000 0.477 47 T N -4.251 110.286 114.554 -0.027 0.000 2.988 47 T HA -0.091 4.264 4.350 0.008 0.000 0.240 47 T C 2.123 176.814 174.700 -0.015 0.000 1.014 47 T CA 0.739 62.827 62.100 -0.020 0.000 1.155 47 T CB -0.424 68.436 68.868 -0.015 0.000 0.872 47 T HN 0.262 nan 8.240 nan 0.000 0.440 48 S N 3.149 118.842 115.700 -0.011 0.000 2.399 48 S HA -0.194 4.281 4.470 0.008 0.000 0.235 48 S C 2.152 176.748 174.600 -0.007 0.000 1.063 48 S CA 2.244 60.440 58.200 -0.007 0.000 1.070 48 S CB -1.526 61.671 63.200 -0.004 0.000 0.904 48 S HN 1.870 nan 8.310 nan 0.000 0.456 49 A N -1.443 121.372 122.820 -0.008 0.000 2.945 49 A HA -0.213 4.111 4.320 0.008 0.000 0.263 49 A C 0.386 177.973 177.584 0.005 0.000 1.293 49 A CA 1.434 53.468 52.037 -0.005 0.000 0.944 49 A CB -2.229 16.766 19.000 -0.008 0.000 1.093 49 A HN 0.675 nan 8.150 nan 0.000 0.786 50 Q N -0.583 119.220 119.800 0.005 0.000 2.227 50 Q HA 0.566 4.911 4.340 0.008 0.000 0.245 50 Q C -2.493 173.512 176.000 0.009 0.000 0.926 50 Q CA -1.838 53.968 55.803 0.005 0.000 0.895 50 Q CB 0.314 29.047 28.738 -0.008 0.000 1.230 50 Q HN 0.365 nan 8.270 nan 0.000 0.450 51 P HA 0.014 nan 4.420 nan 0.000 0.267 51 P C -1.067 176.142 177.300 -0.151 0.000 1.209 51 P CA 0.245 63.349 63.100 0.008 0.000 0.763 51 P CB 0.581 32.320 31.700 0.065 0.000 0.816 52 Q N 1.940 121.667 119.800 -0.121 0.000 2.416 52 Q HA 0.472 4.817 4.340 0.008 0.000 0.279 52 Q C -0.393 175.458 176.000 -0.249 0.000 1.101 52 Q CA -0.864 54.777 55.803 -0.271 0.000 0.830 52 Q CB 1.968 30.752 28.738 0.077 0.000 1.402 52 Q HN 0.570 nan 8.270 nan 0.000 0.445 53 H N 0.404 119.603 119.070 0.215 0.000 2.797 53 H HA 0.701 5.262 4.556 0.008 0.000 0.372 53 H C -0.861 174.676 175.328 0.349 0.000 1.168 53 H CA -0.665 55.489 56.048 0.177 0.000 1.163 53 H CB 1.459 31.277 29.762 0.094 0.000 1.778 53 H HN 0.645 nan 8.280 nan 0.000 0.551 54 F N -1.084 119.102 119.950 0.394 0.000 2.770 54 F HA 0.526 5.058 4.527 0.009 0.000 0.313 54 F C -2.356 173.491 175.800 0.078 0.000 1.154 54 F CA -1.251 56.911 58.000 0.269 0.000 0.923 54 F CB 1.091 40.070 39.000 -0.034 0.000 1.301 54 F HN 0.283 nan 8.300 nan 0.000 0.449 55 Y N 1.253 121.675 120.300 0.202 0.000 2.393 55 Y HA 0.852 5.406 4.550 0.007 0.000 0.341 55 Y C 0.053 176.034 175.900 0.134 0.000 0.988 55 Y CA -0.331 57.775 58.100 0.010 0.000 1.078 55 Y CB 1.999 40.347 38.460 -0.187 0.000 1.203 55 Y HN 1.087 nan 8.280 nan 0.000 0.453 56 A N 1.893 124.872 122.820 0.264 0.000 2.602 56 A HA 0.812 5.137 4.320 0.008 0.000 0.290 56 A C -1.898 175.805 177.584 0.199 0.000 1.114 56 A CA -0.729 51.421 52.037 0.188 0.000 0.683 56 A CB 0.942 20.052 19.000 0.182 0.000 1.281 56 A HN 0.398 nan 8.150 nan 0.000 0.416 57 V N 0.410 120.456 119.914 0.220 0.000 2.532 57 V HA 0.488 4.613 4.120 0.008 0.000 0.295 57 V C -0.241 176.019 176.094 0.277 0.000 1.041 57 V CA -0.520 61.964 62.300 0.308 0.000 0.926 57 V CB 1.602 33.732 31.823 0.511 0.000 0.992 57 V HN 0.631 nan 8.190 nan 0.000 0.457 58 V N 5.829 125.887 119.914 0.239 0.000 2.350 58 V HA 0.299 4.424 4.120 0.008 0.000 0.276 58 V C 0.851 177.086 176.094 0.235 0.000 1.028 58 V CA -0.022 62.385 62.300 0.178 0.000 0.860 58 V CB 1.200 33.076 31.823 0.089 0.000 0.990 58 V HN 0.874 nan 8.190 nan 0.000 0.453 59 I N 0.172 120.878 120.570 0.225 0.000 3.941 59 I HA 0.536 4.710 4.170 0.008 0.000 0.321 59 I C 0.253 176.421 176.117 0.085 0.000 1.284 59 I CA 0.428 61.879 61.300 0.252 0.000 1.226 59 I CB 0.736 38.896 38.000 0.267 0.000 1.045 59 I HN 0.587 nan 8.210 nan 0.000 0.420 60 D N 0.950 121.360 120.400 0.018 0.000 2.654 60 D HA 0.765 5.410 4.640 0.008 0.000 0.231 60 D C -1.588 174.696 176.300 -0.026 0.000 1.239 60 D CA -0.107 53.876 54.000 -0.028 0.000 0.790 60 D CB 2.513 43.266 40.800 -0.078 0.000 1.480 60 D HN 0.368 nan 8.370 nan 0.000 0.442 61 A N 0.904 123.716 122.820 -0.014 0.000 2.582 61 A HA 0.623 4.948 4.320 0.008 0.000 0.297 61 A C -0.338 177.270 177.584 0.040 0.000 1.059 61 A CA -0.332 51.698 52.037 -0.012 0.000 0.705 61 A CB 0.931 19.901 19.000 -0.050 0.000 1.279 61 A HN 0.615 nan 8.150 nan 0.000 0.404 62 T N -0.778 113.814 114.554 0.063 0.000 2.874 62 T HA 0.646 5.001 4.350 0.008 0.000 0.281 62 T C -0.080 174.749 174.700 0.216 0.000 0.994 62 T CA -0.326 61.868 62.100 0.157 0.000 1.015 62 T CB 0.526 69.492 68.868 0.164 0.000 1.028 62 T HN 0.850 nan 8.240 nan 0.000 0.523 63 F N 2.647 122.706 119.950 0.181 0.000 2.443 63 F HA 0.416 4.948 4.527 0.008 0.000 0.353 63 F C -2.107 173.844 175.800 0.251 0.000 1.101 63 F CA -2.280 55.834 58.000 0.190 0.000 1.226 63 F CB 0.649 39.796 39.000 0.246 0.000 1.140 63 F HN 0.423 nan 8.300 nan 0.000 0.557 64 P HA -0.035 nan 4.420 nan 0.000 0.260 64 P C -1.726 175.847 177.300 0.455 0.000 1.185 64 P CA 0.781 63.849 63.100 -0.054 0.000 0.763 64 P CB -0.218 31.108 31.700 -0.622 0.000 0.776 65 Y N 0.997 121.495 120.300 0.330 0.000 2.499 65 Y HA 0.614 5.168 4.550 0.007 0.000 0.347 65 Y C -0.111 176.035 175.900 0.411 0.000 0.987 65 Y CA -2.115 56.275 58.100 0.484 0.000 1.044 65 Y CB 1.322 40.004 38.460 0.371 0.000 1.245 65 Y HN 0.086 nan 8.280 nan 0.000 0.461 66 K N 0.953 121.603 120.400 0.416 0.000 2.249 66 K HA 0.277 4.602 4.320 0.008 0.000 0.280 66 K C 0.560 177.199 176.600 0.065 0.000 1.033 66 K CA 0.501 56.721 56.287 -0.112 0.000 0.946 66 K CB 0.993 33.371 32.500 -0.203 0.000 1.005 66 K HN 1.041 nan 8.250 nan 0.000 0.469 67 T N 0.258 114.748 114.554 -0.106 0.000 3.056 67 T HA 0.103 4.458 4.350 0.008 0.000 0.241 67 T C 0.805 175.504 174.700 -0.001 0.000 1.006 67 T CA 0.089 62.215 62.100 0.043 0.000 1.115 67 T CB -0.038 68.836 68.868 0.010 0.000 0.939 67 T HN 0.648 nan 8.240 nan 0.000 0.462 68 N N -0.676 117.967 118.700 -0.094 0.000 3.439 68 N HA 0.242 4.987 4.740 0.008 0.000 0.343 68 N C 0.065 175.502 175.510 -0.122 0.000 1.597 68 N CA -0.621 52.383 53.050 -0.076 0.000 0.733 68 N CB 1.281 39.737 38.487 -0.052 0.000 1.973 68 N HN 0.022 nan 8.380 nan 0.000 0.646 69 Q N -0.161 119.593 119.800 -0.077 0.000 2.488 69 Q HA -0.093 4.251 4.340 0.008 0.000 0.211 69 Q C 0.116 176.079 176.000 -0.063 0.000 0.967 69 Q CA 1.076 56.842 55.803 -0.061 0.000 0.926 69 Q CB 0.092 28.811 28.738 -0.032 0.000 0.992 69 Q HN 0.542 nan 8.270 nan 0.000 0.506 70 E N -1.972 118.172 120.200 -0.094 0.000 2.712 70 E HA 0.206 4.561 4.350 0.008 0.000 0.221 70 E C -0.142 176.412 176.600 -0.077 0.000 0.943 70 E CA -0.269 56.094 56.400 -0.062 0.000 1.259 70 E CB 0.634 30.300 29.700 -0.057 0.000 1.167 70 E HN -0.152 nan 8.360 nan 0.000 0.569 71 R N 0.658 121.055 120.500 -0.170 0.000 2.599 71 R HA 0.512 4.857 4.340 0.008 0.000 0.295 71 R C -1.966 174.167 176.300 -0.277 0.000 0.963 71 R CA -0.671 55.364 56.100 -0.109 0.000 0.883 71 R CB 0.959 31.235 30.300 -0.038 0.000 1.171 71 R HN 0.046 nan 8.270 nan 0.000 0.450 72 Y N 2.981 123.295 120.300 0.023 0.000 2.409 72 Y HA 0.590 5.144 4.550 0.008 0.000 0.343 72 Y C 0.118 175.919 175.900 -0.166 0.000 0.973 72 Y CA -0.648 57.416 58.100 -0.061 0.000 1.064 72 Y CB 1.624 40.089 38.460 0.008 0.000 1.207 72 Y HN 0.324 nan 8.280 nan 0.000 0.452 73 I N 1.996 122.365 120.570 -0.336 0.000 2.846 73 I HA 0.594 4.769 4.170 0.008 0.000 0.307 73 I C -1.114 174.756 176.117 -0.412 0.000 1.053 73 I CA -0.975 60.043 61.300 -0.470 0.000 1.050 73 I CB 2.307 39.943 38.000 -0.606 0.000 1.239 73 I HN 0.609 nan 8.210 nan 0.000 0.439 74 C N 3.095 122.221 119.300 -0.289 0.000 2.705 74 C HA 0.534 4.998 4.460 0.008 0.000 0.369 74 C C -0.374 174.534 174.990 -0.138 0.000 1.069 74 C CA -0.376 58.551 59.018 -0.151 0.000 1.260 74 C CB 0.636 28.216 27.740 -0.265 0.000 1.764 74 C HN 0.816 nan 8.230 nan 0.000 0.469 75 S N 6.176 121.866 115.700 -0.017 0.000 2.462 75 S HA 0.894 5.369 4.470 0.008 0.000 0.294 75 S C -0.708 173.879 174.600 -0.020 0.000 1.144 75 S CA -0.486 57.701 58.200 -0.022 0.000 1.088 75 S CB 0.577 63.794 63.200 0.029 0.000 1.009 75 S HN 0.993 nan 8.310 nan 0.000 0.484 76 L N 1.623 122.834 121.223 -0.020 0.000 2.434 76 L HA 0.705 5.049 4.340 0.008 0.000 0.260 76 L C -1.041 175.833 176.870 0.006 0.000 0.983 76 L CA -1.248 53.580 54.840 -0.020 0.000 0.820 76 L CB 1.811 43.841 42.059 -0.047 0.000 1.361 76 L HN 0.423 nan 8.230 nan 0.000 0.410 77 K N 3.342 123.717 120.400 -0.040 0.000 2.201 77 K HA 0.721 5.046 4.320 0.008 0.000 0.278 77 K C -0.713 175.910 176.600 0.039 0.000 1.027 77 K CA -0.436 55.807 56.287 -0.073 0.000 0.909 77 K CB 1.976 34.208 32.500 -0.446 0.000 1.062 77 K HN 0.684 nan 8.250 nan 0.000 0.465 78 I N -0.665 119.980 120.570 0.126 0.000 2.785 78 I HA 0.719 4.894 4.170 0.008 0.000 0.302 78 I C -0.460 175.766 176.117 0.181 0.000 1.069 78 I CA -1.252 60.135 61.300 0.145 0.000 1.045 78 I CB 1.947 40.001 38.000 0.091 0.000 1.236 78 I HN 0.401 nan 8.210 nan 0.000 0.429 79 V N 0.652 120.673 119.914 0.179 0.000 3.159 79 V HA 0.865 4.989 4.120 0.008 0.000 0.308 79 V C -1.714 174.368 176.094 -0.020 0.000 1.190 79 V CA -0.296 62.095 62.300 0.151 0.000 1.037 79 V CB 2.045 34.030 31.823 0.271 0.000 1.060 79 V HN 1.152 nan 8.190 nan 0.000 0.437 80 D N 0.090 120.337 120.400 -0.255 0.000 2.725 80 D HA 0.459 5.104 4.640 0.008 0.000 0.292 80 D C -2.739 172.939 176.300 -1.036 0.000 1.288 80 D CA -1.169 52.338 54.000 -0.822 0.000 0.784 80 D CB 1.098 41.630 40.800 -0.446 0.000 1.308 80 D HN 0.290 nan 8.370 nan 0.000 0.429 81 P HA -0.178 nan 4.420 nan 0.000 0.219 81 P C 1.253 178.467 177.300 -0.144 0.000 1.149 81 P CA 3.162 65.721 63.100 -0.901 0.000 0.835 81 P CB 0.025 31.246 31.700 -0.798 0.000 0.778 82 T N -5.314 109.170 114.554 -0.117 0.000 3.044 82 T HA 0.185 4.540 4.350 0.008 0.000 0.250 82 T C 0.314 175.065 174.700 0.084 0.000 1.081 82 T CA -0.004 62.113 62.100 0.027 0.000 1.040 82 T CB -0.201 68.656 68.868 -0.019 0.000 0.962 82 T HN -0.091 nan 8.240 nan 0.000 0.506 83 L N 1.604 122.898 121.223 0.118 0.000 2.541 83 L HA 0.521 4.866 4.340 0.008 0.000 0.266 83 L C -0.816 176.183 176.870 0.215 0.000 0.966 83 L CA -1.052 53.844 54.840 0.093 0.000 0.871 83 L CB 1.516 43.598 42.059 0.038 0.000 1.232 83 L HN 0.363 nan 8.230 nan 0.000 0.408 84 Y N 4.071 124.361 120.300 -0.017 0.000 2.841 84 Y HA 0.617 5.170 4.550 0.005 0.000 0.316 84 Y C -1.340 174.570 175.900 0.015 0.000 0.914 84 Y CA -0.738 57.352 58.100 -0.016 0.000 1.052 84 Y CB 0.136 38.500 38.460 -0.159 0.000 1.439 84 Y HN 0.342 nan 8.280 nan 0.000 0.574 85 L N 2.139 123.018 121.223 -0.574 0.000 2.505 85 L HA 0.545 4.889 4.340 0.008 0.000 0.259 85 L C -1.101 175.582 176.870 -0.311 0.000 0.952 85 L CA -1.088 53.491 54.840 -0.436 0.000 0.840 85 L CB 2.341 43.999 42.059 -0.668 0.000 1.358 85 L HN 0.106 nan 8.230 nan 0.000 0.409 86 K N 2.211 122.503 120.400 -0.180 0.000 2.168 86 K HA 0.298 4.623 4.320 0.008 0.000 0.258 86 K C -0.479 176.051 176.600 -0.116 0.000 1.010 86 K CA -0.575 55.631 56.287 -0.135 0.000 0.929 86 K CB 0.445 32.890 32.500 -0.093 0.000 0.998 86 K HN 0.549 nan 8.250 nan 0.000 0.479 87 Q N 2.901 122.646 119.800 -0.091 0.000 2.597 87 Q HA -0.162 4.183 4.340 0.008 0.000 0.291 87 Q C -0.394 175.580 176.000 -0.044 0.000 1.304 87 Q CA 0.466 56.230 55.803 -0.064 0.000 1.015 87 Q CB -0.588 28.121 28.738 -0.049 0.000 1.354 87 Q HN 0.348 nan 8.270 nan 0.000 0.477 88 Q N 1.411 121.188 119.800 -0.039 0.000 2.263 88 Q HA 0.069 4.414 4.340 0.008 0.000 0.270 88 Q C 0.059 176.060 176.000 0.002 0.000 1.104 88 Q CA 0.207 56.004 55.803 -0.009 0.000 0.909 88 Q CB 0.791 29.538 28.738 0.015 0.000 1.214 88 Q HN 0.378 nan 8.270 nan 0.000 0.400 89 K N 2.552 122.953 120.400 0.001 0.000 2.804 89 K HA 0.105 4.430 4.320 0.008 0.000 0.187 89 K C 0.778 177.378 176.600 -0.000 0.000 2.305 89 K CA 0.912 57.201 56.287 0.002 0.000 1.426 89 K CB -0.434 32.065 32.500 -0.002 0.000 2.580 89 K HN 0.540 nan 8.250 nan 0.000 0.527 90 G N -0.042 108.754 108.800 -0.006 0.000 3.274 90 G HA2 0.400 4.365 3.960 0.008 0.000 0.250 90 G HA3 0.400 4.365 3.960 0.008 0.000 0.250 90 G C 1.077 175.971 174.900 -0.011 0.000 1.024 90 G CA 0.476 45.571 45.100 -0.008 0.000 0.840 90 G HN 0.357 nan 8.290 nan 0.000 0.522 91 A N 0.362 123.175 122.820 -0.012 0.000 1.969 91 A HA 0.412 4.737 4.320 0.008 0.000 0.218 91 A C 2.124 179.705 177.584 -0.005 0.000 1.169 91 A CA 1.718 53.746 52.037 -0.016 0.000 0.635 91 A CB -0.559 18.425 19.000 -0.027 0.000 0.810 91 A HN 1.600 nan 8.150 nan 0.000 0.445 92 G N -1.045 107.758 108.800 0.004 0.000 2.182 92 G HA2 -0.190 3.775 3.960 0.008 0.000 0.248 92 G HA3 -0.190 3.775 3.960 0.008 0.000 0.248 92 G C 0.127 175.044 174.900 0.029 0.000 1.042 92 G CA 0.976 46.084 45.100 0.013 0.000 0.775 92 G HN 1.247 nan 8.290 nan 0.000 0.501 93 D N -2.173 118.248 120.400 0.036 0.000 2.723 93 D HA 0.026 4.671 4.640 0.008 0.000 0.236 93 D C 0.761 177.090 176.300 0.048 0.000 1.138 93 D CA 1.666 55.704 54.000 0.063 0.000 0.676 93 D CB -1.102 39.764 40.800 0.110 0.000 1.069 93 D HN 1.793 nan 8.370 nan 0.000 0.430 94 A N 0.478 123.311 122.820 0.021 0.000 2.328 94 A HA 0.595 4.920 4.320 0.008 0.000 0.284 94 A C 0.631 178.231 177.584 0.026 0.000 1.160 94 A CA -0.177 51.880 52.037 0.034 0.000 0.818 94 A CB 0.964 19.975 19.000 0.019 0.000 1.087 94 A HN 0.288 nan 8.150 nan 0.000 0.504 95 S N 1.945 117.701 115.700 0.093 0.000 2.531 95 S HA 0.198 4.673 4.470 0.008 0.000 0.279 95 S C -0.122 174.564 174.600 0.144 0.000 1.305 95 S CA -0.249 58.039 58.200 0.147 0.000 1.058 95 S CB 0.509 63.864 63.200 0.259 0.000 0.899 95 S HN 0.765 nan 8.310 nan 0.000 0.493 96 D N 1.329 121.759 120.400 0.049 0.000 2.181 96 D HA 0.577 5.222 4.640 0.008 0.000 0.248 96 D C -0.783 175.557 176.300 0.067 0.000 1.020 96 D CA -0.265 53.682 54.000 -0.089 0.000 0.891 96 D CB 0.867 41.580 40.800 -0.144 0.000 1.187 96 D HN 0.542 nan 8.370 nan 0.000 0.443 97 Y N -0.797 119.537 120.300 0.057 0.000 2.750 97 Y HA 0.702 5.257 4.550 0.009 0.000 0.335 97 Y C -1.597 174.349 175.900 0.077 0.000 1.252 97 Y CA -1.489 56.661 58.100 0.083 0.000 1.064 97 Y CB 0.452 38.980 38.460 0.114 0.000 1.321 97 Y HN 0.342 nan 8.280 nan 0.000 0.451 98 A N 0.704 123.742 122.820 0.364 0.000 2.330 98 A HA 0.848 5.173 4.320 0.008 0.000 0.329 98 A C -0.469 177.330 177.584 0.358 0.000 1.135 98 A CA -0.317 51.900 52.037 0.299 0.000 0.817 98 A CB 0.959 20.122 19.000 0.272 0.000 1.269 98 A HN 1.194 nan 8.150 nan 0.000 0.469 99 T N -0.781 113.962 114.554 0.316 0.000 2.855 99 T HA 0.619 4.973 4.350 0.008 0.000 0.281 99 T C -0.764 174.085 174.700 0.247 0.000 1.007 99 T CA -0.551 61.701 62.100 0.254 0.000 1.009 99 T CB 1.147 70.160 68.868 0.241 0.000 0.983 99 T HN 0.976 nan 8.240 nan 0.000 0.455 100 L N 3.090 124.422 121.223 0.182 0.000 2.362 100 L HA 0.759 5.103 4.340 0.008 0.000 0.275 100 L C -1.304 175.608 176.870 0.072 0.000 0.998 100 L CA -0.725 54.230 54.840 0.191 0.000 0.820 100 L CB 1.915 44.084 42.059 0.183 0.000 1.270 100 L HN 0.669 nan 8.230 nan 0.000 0.415 101 V N 6.387 126.330 119.914 0.048 0.000 2.380 101 V HA 0.430 4.554 4.120 0.008 0.000 0.286 101 V C -0.144 175.806 176.094 -0.240 0.000 1.015 101 V CA -0.554 61.659 62.300 -0.144 0.000 0.834 101 V CB 1.161 32.896 31.823 -0.147 0.000 1.009 101 V HN 0.611 nan 8.190 nan 0.000 0.428 102 L N 5.245 126.290 121.223 -0.297 0.000 2.289 102 L HA 0.593 4.937 4.340 0.008 0.000 0.285 102 L C -0.859 175.812 176.870 -0.333 0.000 1.049 102 L CA -0.451 54.276 54.840 -0.189 0.000 0.804 102 L CB 0.986 42.953 42.059 -0.153 0.000 1.195 102 L HN 0.507 nan 8.230 nan 0.000 0.428 103 Y N 1.684 122.030 120.300 0.076 0.000 2.446 103 Y HA 0.784 5.339 4.550 0.007 0.000 0.338 103 Y C 0.293 176.376 175.900 0.304 0.000 1.055 103 Y CA -0.596 57.611 58.100 0.179 0.000 1.101 103 Y CB 2.117 40.743 38.460 0.278 0.000 1.221 103 Y HN 0.656 nan 8.280 nan 0.000 0.460 104 A N 1.560 124.701 122.820 0.535 0.000 2.599 104 A HA 0.577 4.901 4.320 0.008 0.000 0.290 104 A C -0.438 177.396 177.584 0.416 0.000 1.101 104 A CA -0.988 51.347 52.037 0.498 0.000 0.674 104 A CB 1.499 20.659 19.000 0.266 0.000 1.277 104 A HN 0.798 nan 8.150 nan 0.000 0.419 105 K N -0.435 120.159 120.400 0.323 0.000 2.352 105 K HA 0.173 4.497 4.320 0.008 0.000 0.194 105 K C 0.024 176.815 176.600 0.319 0.000 1.038 105 K CA 0.611 57.049 56.287 0.253 0.000 1.023 105 K CB 0.387 32.962 32.500 0.125 0.000 0.840 105 K HN 0.541 nan 8.250 nan 0.000 0.519 106 R N -0.280 120.292 120.500 0.120 0.000 2.628 106 R HA 0.185 4.530 4.340 0.008 0.000 0.288 106 R C 0.049 176.063 176.300 -0.477 0.000 0.980 106 R CA -0.494 55.495 56.100 -0.186 0.000 0.891 106 R CB 0.980 31.246 30.300 -0.057 0.000 1.188 106 R HN -0.093 nan 8.270 nan 0.000 0.450 107 F N 3.698 122.973 119.950 -1.125 0.000 2.043 107 F HA -0.291 4.241 4.527 0.009 0.000 0.297 107 F C 2.175 177.790 175.800 -0.308 0.000 1.118 107 F CA 2.211 59.759 58.000 -0.754 0.000 1.202 107 F CB 0.223 38.885 39.000 -0.563 0.000 0.965 107 F HN 0.626 nan 8.300 nan 0.000 0.482 108 E N -0.436 119.742 120.200 -0.037 0.000 2.393 108 E HA -0.254 4.101 4.350 0.008 0.000 0.201 108 E C 1.074 177.618 176.600 -0.092 0.000 1.025 108 E CA 1.455 57.829 56.400 -0.043 0.000 0.856 108 E CB -0.957 28.755 29.700 0.020 0.000 0.771 108 E HN 0.544 nan 8.360 nan 0.000 0.526 109 D N 0.514 120.862 120.400 -0.087 0.000 2.340 109 D HA 0.173 4.817 4.640 0.008 0.000 0.220 109 D C 0.393 176.834 176.300 0.235 0.000 1.039 109 D CA 0.214 54.235 54.000 0.036 0.000 0.866 109 D CB 0.347 41.178 40.800 0.050 0.000 0.913 109 D HN 0.199 nan 8.370 nan 0.000 0.523 110 L N 1.227 122.437 121.223 -0.021 0.000 2.319 110 L HA 0.394 4.738 4.340 0.008 0.000 0.267 110 L C -2.296 174.265 176.870 -0.515 0.000 1.011 110 L CA -2.071 52.646 54.840 -0.205 0.000 0.818 110 L CB 2.296 44.110 42.059 -0.409 0.000 1.316 110 L HN -0.269 nan 8.230 nan 0.000 0.432 111 P HA 0.236 nan 4.420 nan 0.000 0.280 111 P C -0.944 175.890 177.300 -0.777 0.000 1.244 111 P CA -0.039 62.289 63.100 -1.287 0.000 0.784 111 P CB 1.069 31.686 31.700 -1.805 0.000 0.913 112 I N 4.522 124.732 120.570 -0.600 0.000 2.328 112 I HA 0.245 4.419 4.170 0.008 0.000 0.287 112 I C 0.362 176.187 176.117 -0.487 0.000 1.012 112 I CA -0.834 60.102 61.300 -0.606 0.000 1.195 112 I CB 0.950 38.600 38.000 -0.584 0.000 1.350 112 I HN 0.096 nan 8.210 nan 0.000 0.464 113 I N 6.745 127.094 120.570 -0.369 0.000 2.291 113 I HA 0.131 4.305 4.170 0.008 0.000 0.292 113 I C 1.034 177.068 176.117 -0.138 0.000 1.064 113 I CA -0.120 61.058 61.300 -0.203 0.000 1.269 113 I CB 0.390 38.318 38.000 -0.120 0.000 1.418 113 I HN 0.580 nan 8.210 nan 0.000 0.485 114 H N 5.225 124.250 119.070 -0.075 0.000 2.547 114 H HA 0.234 4.795 4.556 0.008 0.000 0.272 114 H C 0.761 176.036 175.328 -0.088 0.000 0.971 114 H CA 0.391 56.296 56.048 -0.238 0.000 1.245 114 H CB 0.756 30.114 29.762 -0.673 0.000 1.440 114 H HN 0.478 nan 8.280 nan 0.000 0.540 115 R N 0.413 120.935 120.500 0.036 0.000 2.673 115 R HA 0.579 4.924 4.340 0.008 0.000 0.281 115 R C -1.193 175.074 176.300 -0.054 0.000 0.991 115 R CA -0.661 55.431 56.100 -0.013 0.000 0.896 115 R CB 1.771 32.060 30.300 -0.018 0.000 1.201 115 R HN 0.062 nan 8.270 nan 0.000 0.457 116 A N 1.441 124.178 122.820 -0.139 0.000 2.316 116 A HA 0.584 4.909 4.320 0.008 0.000 0.284 116 A C 1.005 178.492 177.584 -0.163 0.000 1.115 116 A CA 0.482 52.472 52.037 -0.078 0.000 0.812 116 A CB 0.747 19.678 19.000 -0.115 0.000 1.064 116 A HN 1.171 nan 8.150 nan 0.000 0.489 117 G N 0.983 109.699 108.800 -0.141 0.000 2.284 117 G HA2 -0.171 3.793 3.960 0.008 0.000 0.216 117 G HA3 -0.171 3.793 3.960 0.008 0.000 0.216 117 G C 0.078 174.902 174.900 -0.128 0.000 1.009 117 G CA 0.214 44.963 45.100 -0.586 0.000 0.625 117 G HN 0.770 nan 8.290 nan 0.000 0.501 118 D N 0.582 120.983 120.400 0.002 0.000 2.361 118 D HA 0.460 5.105 4.640 0.008 0.000 0.239 118 D C 0.782 177.199 176.300 0.195 0.000 1.200 118 D CA 0.382 54.463 54.000 0.135 0.000 0.915 118 D CB 1.046 41.978 40.800 0.219 0.000 1.170 118 D HN 0.338 nan 8.370 nan 0.000 0.444 119 I N 0.898 121.625 120.570 0.261 0.000 2.607 119 I HA 0.427 4.602 4.170 0.008 0.000 0.305 119 I C 0.057 176.322 176.117 0.248 0.000 0.995 119 I CA -0.771 60.686 61.300 0.263 0.000 1.148 119 I CB 1.974 40.145 38.000 0.284 0.000 1.323 119 I HN 0.139 nan 8.210 nan 0.000 0.461 120 I N 4.484 125.154 120.570 0.167 0.000 2.647 120 I HA 0.449 4.624 4.170 0.008 0.000 0.295 120 I C -0.966 175.084 176.117 -0.112 0.000 1.078 120 I CA -0.654 60.682 61.300 0.060 0.000 1.048 120 I CB 1.874 39.877 38.000 0.005 0.000 1.239 120 I HN 0.582 nan 8.210 nan 0.000 0.421 121 R N 6.825 127.170 120.500 -0.258 0.000 2.437 121 R HA 0.707 5.052 4.340 0.008 0.000 0.310 121 R C -2.089 173.867 176.300 -0.573 0.000 0.955 121 R CA -0.478 55.205 56.100 -0.694 0.000 0.851 121 R CB 1.828 31.529 30.300 -0.998 0.000 1.161 121 R HN 0.498 nan 8.270 nan 0.000 0.446 122 V N 3.998 123.462 119.914 -0.750 0.000 2.628 122 V HA 0.410 4.535 4.120 0.008 0.000 0.306 122 V C -0.574 175.323 176.094 -0.328 0.000 1.045 122 V CA -0.674 61.268 62.300 -0.596 0.000 0.905 122 V CB 1.893 33.194 31.823 -0.871 0.000 0.997 122 V HN 0.838 nan 8.190 nan 0.000 0.436 123 H N 3.548 122.534 119.070 -0.139 0.000 2.529 123 H HA 0.555 5.115 4.556 0.007 0.000 0.348 123 H C -0.307 175.150 175.328 0.216 0.000 1.079 123 H CA -1.019 55.060 56.048 0.050 0.000 1.198 123 H CB 1.091 30.734 29.762 -0.199 0.000 1.521 123 H HN 0.601 nan 8.280 nan 0.000 0.514 124 R N 0.800 121.677 120.500 0.629 0.000 3.201 124 R HA -0.148 4.196 4.340 0.008 0.000 0.254 124 R C -1.023 175.406 176.300 0.214 0.000 0.978 124 R CA 0.325 56.620 56.100 0.324 0.000 0.661 124 R CB -1.530 28.928 30.300 0.263 0.000 1.170 124 R HN 0.530 nan 8.270 nan 0.000 0.430 125 A N 0.646 123.601 122.820 0.226 0.000 2.320 125 A HA 0.706 5.031 4.320 0.008 0.000 0.334 125 A C 0.560 178.314 177.584 0.283 0.000 1.147 125 A CA -0.083 52.130 52.037 0.293 0.000 0.820 125 A CB 1.175 20.449 19.000 0.456 0.000 1.218 125 A HN 0.324 nan 8.150 nan 0.000 0.482 126 T N -0.100 114.598 114.554 0.240 0.000 2.797 126 T HA 0.557 4.911 4.350 0.008 0.000 0.279 126 T C -0.610 174.140 174.700 0.083 0.000 0.991 126 T CA -0.532 61.652 62.100 0.140 0.000 0.979 126 T CB 0.885 69.797 68.868 0.074 0.000 0.943 126 T HN 0.877 nan 8.240 nan 0.000 0.444 127 L N 3.897 125.089 121.223 -0.051 0.000 2.307 127 L HA 0.807 5.152 4.340 0.008 0.000 0.284 127 L C -0.064 176.669 176.870 -0.228 0.000 1.023 127 L CA -0.464 54.160 54.840 -0.360 0.000 0.810 127 L CB 1.085 42.743 42.059 -0.668 0.000 1.231 127 L HN 1.022 nan 8.230 nan 0.000 0.423 128 R N 3.506 123.874 120.500 -0.220 0.000 2.764 128 R HA 0.635 4.979 4.340 0.008 0.000 0.270 128 R C -1.846 174.405 176.300 -0.081 0.000 1.014 128 R CA -1.069 54.965 56.100 -0.109 0.000 0.904 128 R CB 0.886 31.160 30.300 -0.043 0.000 1.236 128 R HN 0.468 nan 8.270 nan 0.000 0.466 129 L N 2.421 123.626 121.223 -0.029 0.000 2.281 129 L HA 0.324 4.669 4.340 0.008 0.000 0.285 129 L C -1.119 175.814 176.870 0.105 0.000 1.074 129 L CA -0.182 54.661 54.840 0.006 0.000 0.817 129 L CB 0.478 42.528 42.059 -0.016 0.000 1.168 129 L HN 0.561 nan 8.230 nan 0.000 0.434 130 Y N 5.232 125.514 120.300 -0.032 0.000 2.447 130 Y HA 0.340 4.894 4.550 0.007 0.000 0.325 130 Y C 0.253 176.151 175.900 -0.002 0.000 0.976 130 Y CA -1.191 56.906 58.100 -0.006 0.000 1.280 130 Y CB 0.279 38.749 38.460 0.016 0.000 1.104 130 Y HN 0.715 nan 8.280 nan 0.000 0.486 131 N N 4.494 123.008 118.700 -0.310 0.000 2.727 131 N HA -0.202 4.543 4.740 0.008 0.000 0.251 131 N C 1.016 176.431 175.510 -0.158 0.000 1.040 131 N CA 1.555 54.426 53.050 -0.299 0.000 0.712 131 N CB -1.148 37.051 38.487 -0.480 0.000 0.912 131 N HN 1.294 nan 8.380 nan 0.000 0.545 132 G N -0.982 107.760 108.800 -0.097 0.000 2.284 132 G HA2 -0.363 3.602 3.960 0.008 0.000 0.247 132 G HA3 -0.363 3.602 3.960 0.008 0.000 0.247 132 G C -0.038 174.824 174.900 -0.063 0.000 1.012 132 G CA 1.085 46.141 45.100 -0.074 0.000 0.618 132 G HN 0.871 nan 8.290 nan 0.000 0.521 133 Q N -0.173 119.600 119.800 -0.045 0.000 2.348 133 Q HA 0.799 5.143 4.340 0.008 0.000 0.271 133 Q C -0.101 175.896 176.000 -0.005 0.000 1.067 133 Q CA -1.099 54.684 55.803 -0.034 0.000 0.839 133 Q CB 1.189 29.905 28.738 -0.037 0.000 1.354 133 Q HN 0.327 nan 8.270 nan 0.000 0.447 134 R N 1.638 122.117 120.500 -0.034 0.000 2.421 134 R HA 0.065 4.410 4.340 0.008 0.000 0.305 134 R C -0.555 175.702 176.300 -0.073 0.000 1.039 134 R CA 0.075 56.112 56.100 -0.104 0.000 1.003 134 R CB 0.469 30.692 30.300 -0.127 0.000 0.959 134 R HN 0.587 nan 8.270 nan 0.000 0.427 135 Q N 4.105 123.827 119.800 -0.129 0.000 2.327 135 Q HA 0.250 4.595 4.340 0.008 0.000 0.270 135 Q C -1.357 174.556 176.000 -0.145 0.000 1.022 135 Q CA -0.610 55.180 55.803 -0.023 0.000 0.773 135 Q CB 0.874 29.656 28.738 0.074 0.000 1.251 135 Q HN 0.421 nan 8.270 nan 0.000 0.457 136 F N 2.746 122.734 119.950 0.064 0.000 2.408 136 F HA 0.410 4.940 4.527 0.005 0.000 0.344 136 F C 0.457 176.340 175.800 0.139 0.000 1.112 136 F CA -0.447 57.616 58.000 0.106 0.000 1.096 136 F CB 1.087 40.168 39.000 0.134 0.000 1.129 136 F HN 0.402 nan 8.300 nan 0.000 0.486 137 N N 2.318 121.195 118.700 0.296 0.000 2.321 137 N HA 0.713 5.458 4.740 0.008 0.000 0.299 137 N C -1.317 174.353 175.510 0.265 0.000 1.048 137 N CA -0.600 52.614 53.050 0.273 0.000 0.836 137 N CB 2.247 40.868 38.487 0.222 0.000 1.269 137 N HN 0.612 nan 8.380 nan 0.000 0.486 138 A N 2.053 125.028 122.820 0.258 0.000 2.414 138 A HA 0.376 4.701 4.320 0.008 0.000 0.286 138 A C -0.932 176.737 177.584 0.143 0.000 1.073 138 A CA -0.863 51.285 52.037 0.185 0.000 0.727 138 A CB 0.567 19.672 19.000 0.174 0.000 1.215 138 A HN 0.521 nan 8.150 nan 0.000 0.430 139 N N 2.817 121.503 118.700 -0.023 0.000 2.555 139 N HA 0.163 4.908 4.740 0.008 0.000 0.244 139 N C 1.317 176.613 175.510 -0.356 0.000 1.114 139 N CA -0.100 52.709 53.050 -0.403 0.000 0.963 139 N CB 1.457 39.405 38.487 -0.898 0.000 1.276 139 N HN 0.397 nan 8.380 nan 0.000 0.510 140 V N 1.735 121.580 119.914 -0.115 0.000 2.490 140 V HA -0.242 3.883 4.120 0.008 0.000 0.250 140 V C 1.805 177.900 176.094 0.003 0.000 1.061 140 V CA 1.391 63.690 62.300 -0.001 0.000 1.064 140 V CB -0.877 31.028 31.823 0.138 0.000 0.670 140 V HN 0.636 nan 8.190 nan 0.000 0.461 141 F N -0.832 119.215 119.950 0.162 0.000 2.494 141 F HA -0.046 4.486 4.527 0.009 0.000 0.298 141 F C 1.823 177.731 175.800 0.180 0.000 1.106 141 F CA 1.009 59.095 58.000 0.144 0.000 1.452 141 F CB -0.903 38.187 39.000 0.149 0.000 1.085 141 F HN 0.243 nan 8.300 nan 0.000 0.569 142 Y N 1.532 121.731 120.300 -0.168 0.000 2.893 142 Y HA 0.240 4.795 4.550 0.007 0.000 0.195 142 Y C 2.041 177.924 175.900 -0.027 0.000 0.964 142 Y CA 0.931 59.010 58.100 -0.035 0.000 1.596 142 Y CB -0.236 38.138 38.460 -0.143 0.000 1.247 142 Y HN -0.019 nan 8.280 nan 0.000 0.464 143 S N -0.996 114.537 115.700 -0.279 0.000 2.787 143 S HA 0.383 4.857 4.470 0.008 0.000 0.255 143 S C -0.154 174.411 174.600 -0.059 0.000 1.051 143 S CA -0.348 57.672 58.200 -0.300 0.000 1.124 143 S CB -0.159 62.785 63.200 -0.427 0.000 1.104 143 S HN 0.147 nan 8.310 nan 0.000 0.623 144 S N 2.680 118.376 115.700 -0.007 0.000 2.610 144 S HA 0.774 5.248 4.470 0.008 0.000 0.273 144 S C 0.002 174.602 174.600 0.000 0.000 1.274 144 S CA -0.358 57.868 58.200 0.043 0.000 1.023 144 S CB 1.375 64.616 63.200 0.067 0.000 0.962 144 S HN 0.759 nan 8.310 nan 0.000 0.523 145 S N 1.517 117.214 115.700 -0.005 0.000 2.579 145 S HA 0.805 5.279 4.470 0.008 0.000 0.272 145 S C -1.397 173.110 174.600 -0.155 0.000 1.141 145 S CA -1.118 56.991 58.200 -0.151 0.000 0.843 145 S CB 1.391 64.477 63.200 -0.190 0.000 1.122 145 S HN 0.917 nan 8.310 nan 0.000 0.468 146 W N 0.024 121.205 121.300 -0.198 0.000 2.975 146 W HA 0.872 5.536 4.660 0.007 0.000 0.342 146 W C -1.260 175.097 176.519 -0.270 0.000 1.168 146 W CA -1.249 55.933 57.345 -0.271 0.000 1.141 146 W CB 1.314 30.636 29.460 -0.230 0.000 1.445 146 W HN 1.174 nan 8.180 nan 0.000 0.560 147 A N 2.106 124.967 122.820 0.068 0.000 2.547 147 A HA 0.724 5.048 4.320 0.008 0.000 0.297 147 A C -1.920 175.563 177.584 -0.168 0.000 1.056 147 A CA -0.891 51.078 52.037 -0.113 0.000 0.688 147 A CB 1.507 20.303 19.000 -0.341 0.000 1.282 147 A HN 0.647 nan 8.150 nan 0.000 0.400 148 L N 1.427 122.383 121.223 -0.445 0.000 2.317 148 L HA 0.703 5.048 4.340 0.008 0.000 0.281 148 L C -1.256 175.090 176.870 -0.873 0.000 1.024 148 L CA -0.394 54.080 54.840 -0.610 0.000 0.810 148 L CB 1.501 42.975 42.059 -0.975 0.000 1.240 148 L HN 0.673 nan 8.230 nan 0.000 0.427 149 F N 0.368 120.282 119.950 -0.060 0.000 2.520 149 F HA 0.317 4.850 4.527 0.009 0.000 0.322 149 F C 0.548 176.613 175.800 0.441 0.000 1.103 149 F CA -0.627 57.487 58.000 0.190 0.000 0.926 149 F CB 2.152 41.233 39.000 0.136 0.000 1.154 149 F HN 0.303 nan 8.300 nan 0.000 0.453 150 S N 1.426 117.507 115.700 0.636 0.000 2.481 150 S HA 0.120 4.595 4.470 0.008 0.000 0.276 150 S C 1.007 175.731 174.600 0.207 0.000 1.247 150 S CA -0.308 58.077 58.200 0.308 0.000 1.053 150 S CB 0.610 63.857 63.200 0.078 0.000 0.925 150 S HN 0.761 nan 8.310 nan 0.000 0.491 151 T N 4.349 118.987 114.554 0.140 0.000 2.857 151 T HA -0.018 4.337 4.350 0.008 0.000 0.266 151 T C 0.499 175.227 174.700 0.046 0.000 1.048 151 T CA 0.969 63.123 62.100 0.090 0.000 1.139 151 T CB -0.194 68.699 68.868 0.041 0.000 0.874 151 T HN 0.618 nan 8.240 nan 0.000 0.455 152 D N 0.537 120.944 120.400 0.012 0.000 2.433 152 D HA 0.219 4.863 4.640 0.008 0.000 0.255 152 D C 1.329 177.635 176.300 0.009 0.000 1.226 152 D CA -0.508 53.491 54.000 -0.002 0.000 1.015 152 D CB 0.630 41.413 40.800 -0.027 0.000 1.091 152 D HN -0.155 nan 8.370 nan 0.000 0.527 153 K N 0.308 120.710 120.400 0.004 0.000 2.032 153 K HA -0.083 4.242 4.320 0.008 0.000 0.209 153 K C 0.653 177.253 176.600 -0.000 0.000 1.048 153 K CA 1.340 57.633 56.287 0.009 0.000 0.927 153 K CB -0.041 32.462 32.500 0.005 0.000 0.712 153 K HN 0.339 nan 8.250 nan 0.000 0.441 154 R N 0.459 120.941 120.500 -0.030 0.000 2.778 154 R HA 0.245 4.589 4.340 0.008 0.000 0.277 154 R C -0.045 176.168 176.300 -0.144 0.000 0.977 154 R CA -0.445 55.617 56.100 -0.062 0.000 0.950 154 R CB 1.830 32.099 30.300 -0.050 0.000 1.165 154 R HN 0.067 nan 8.270 nan 0.000 0.474 155 S N 0.058 115.606 115.700 -0.254 0.000 2.632 155 S HA 0.085 4.559 4.470 0.008 0.000 0.267 155 S C 1.426 175.828 174.600 -0.330 0.000 1.276 155 S CA -0.868 57.011 58.200 -0.536 0.000 0.998 155 S CB 1.227 63.781 63.200 -1.076 0.000 0.953 155 S HN 0.336 nan 8.310 nan 0.000 0.547 156 V N 2.029 121.751 119.914 -0.320 0.000 2.250 156 V HA -0.228 3.897 4.120 0.008 0.000 0.250 156 V C 2.847 178.874 176.094 -0.111 0.000 1.060 156 V CA 2.707 64.916 62.300 -0.151 0.000 1.030 156 V CB -1.730 30.026 31.823 -0.111 0.000 0.643 156 V HN 1.056 nan 8.190 nan 0.000 0.445 157 T N -0.804 113.685 114.554 -0.108 0.000 2.720 157 T HA -0.293 4.061 4.350 0.008 0.000 0.268 157 T C 1.922 176.597 174.700 -0.043 0.000 1.037 157 T CA 1.882 63.959 62.100 -0.037 0.000 1.144 157 T CB -0.291 68.586 68.868 0.015 0.000 0.864 157 T HN 0.576 nan 8.240 nan 0.000 0.444 158 Q N 0.255 120.009 119.800 -0.077 0.000 2.224 158 Q HA -0.083 4.261 4.340 0.008 0.000 0.203 158 Q C 2.351 178.328 176.000 -0.039 0.000 0.970 158 Q CA 1.089 56.864 55.803 -0.048 0.000 0.865 158 Q CB -0.038 28.666 28.738 -0.058 0.000 0.922 158 Q HN 0.623 nan 8.270 nan 0.000 0.445 159 E N 0.462 120.631 120.200 -0.051 0.000 2.046 159 E HA -0.131 4.224 4.350 0.008 0.000 0.190 159 E C 1.909 178.499 176.600 -0.016 0.000 0.982 159 E CA 0.778 57.160 56.400 -0.031 0.000 0.800 159 E CB 0.008 29.688 29.700 -0.033 0.000 0.756 159 E HN 0.341 nan 8.360 nan 0.000 0.449 160 I N 1.668 122.229 120.570 -0.015 0.000 2.361 160 I HA -0.230 3.945 4.170 0.008 0.000 0.251 160 I C 1.539 177.656 176.117 -0.001 0.000 1.133 160 I CA 0.804 62.102 61.300 -0.003 0.000 1.413 160 I CB -0.157 37.842 38.000 -0.002 0.000 1.073 160 I HN 0.077 nan 8.210 nan 0.000 0.424 161 N N 0.859 119.556 118.700 -0.004 0.000 2.236 161 N HA -0.030 4.715 4.740 0.008 0.000 0.196 161 N C 0.060 175.570 175.510 0.000 0.000 1.114 161 N CA 0.137 53.188 53.050 0.001 0.000 0.859 161 N CB -0.003 38.486 38.487 0.004 0.000 0.982 161 N HN 0.226 nan 8.380 nan 0.000 0.493 162 N N 1.597 120.295 118.700 -0.003 0.000 2.696 162 N HA -0.210 4.535 4.740 0.008 0.000 0.256 162 N C -1.195 174.315 175.510 -0.000 0.000 1.031 162 N CA 0.655 53.704 53.050 -0.002 0.000 0.730 162 N CB -1.055 37.432 38.487 0.001 0.000 0.894 162 N HN 0.376 nan 8.380 nan 0.000 0.544 163 Q N -0.063 119.736 119.800 -0.002 0.000 2.351 163 Q HA 0.477 4.822 4.340 0.008 0.000 0.273 163 Q C -0.897 175.105 176.000 0.002 0.000 1.077 163 Q CA -0.975 54.830 55.803 0.003 0.000 0.843 163 Q CB 1.427 30.168 28.738 0.006 0.000 1.367 163 Q HN 0.260 nan 8.270 nan 0.000 0.449 164 D N 0.452 120.858 120.400 0.009 0.000 2.229 164 D HA 0.425 5.070 4.640 0.008 0.000 0.249 164 D C -0.785 175.528 176.300 0.022 0.000 1.027 164 D CA -0.287 53.720 54.000 0.013 0.000 0.923 164 D CB 1.594 42.403 40.800 0.014 0.000 1.174 164 D HN 0.597 nan 8.370 nan 0.000 0.443 165 A N 1.306 124.143 122.820 0.029 0.000 2.363 165 A HA 0.226 4.551 4.320 0.008 0.000 0.270 165 A C 1.481 179.096 177.584 0.052 0.000 1.121 165 A CA -0.521 51.546 52.037 0.049 0.000 0.800 165 A CB 0.583 19.621 19.000 0.062 0.000 1.052 165 A HN 0.439 nan 8.150 nan 0.000 0.493 166 V N 2.104 122.054 119.914 0.060 0.000 2.317 166 V HA -0.178 3.947 4.120 0.008 0.000 0.251 166 V C 1.358 177.483 176.094 0.051 0.000 1.065 166 V CA 2.466 64.798 62.300 0.052 0.000 1.049 166 V CB -1.262 30.595 31.823 0.056 0.000 0.651 166 V HN 1.305 nan 8.190 nan 0.000 0.450 167 S N -2.603 113.137 115.700 0.066 0.000 2.656 167 S HA 0.242 4.717 4.470 0.008 0.000 0.265 167 S C -0.736 173.917 174.600 0.089 0.000 1.132 167 S CA -0.369 57.870 58.200 0.064 0.000 0.819 167 S CB 1.214 64.448 63.200 0.057 0.000 1.119 167 S HN 0.140 nan 8.310 nan 0.000 0.476 168 D N 1.187 121.635 120.400 0.080 0.000 2.319 168 D HA 0.177 4.822 4.640 0.008 0.000 0.230 168 D C 1.108 177.483 176.300 0.124 0.000 1.094 168 D CA 1.101 55.159 54.000 0.097 0.000 0.856 168 D CB 0.133 40.969 40.800 0.061 0.000 0.915 168 D HN 0.748 nan 8.370 nan 0.000 0.517 169 T N -3.717 110.922 114.554 0.142 0.000 3.209 169 T HA 0.110 4.465 4.350 0.008 0.000 0.295 169 T C 0.530 175.391 174.700 0.269 0.000 0.977 169 T CA -0.351 61.858 62.100 0.180 0.000 0.922 169 T CB 0.212 69.130 68.868 0.083 0.000 1.152 169 T HN -0.255 nan 8.240 nan 0.000 0.527 170 T N 4.929 119.611 114.554 0.215 0.000 2.744 170 T HA 0.500 4.855 4.350 0.008 0.000 0.291 170 T C -2.775 171.951 174.700 0.042 0.000 0.957 170 T CA -1.136 61.037 62.100 0.121 0.000 1.002 170 T CB 1.263 70.185 68.868 0.090 0.000 0.919 170 T HN 0.084 nan 8.240 nan 0.000 0.468 171 P HA 0.162 nan 4.420 nan 0.000 0.271 171 P C 0.394 177.603 177.300 -0.153 0.000 1.220 171 P CA -0.555 62.184 63.100 -0.603 0.000 0.768 171 P CB 0.224 31.498 31.700 -0.709 0.000 0.848 172 F N 0.539 120.412 119.950 -0.128 0.000 2.811 172 F HA 0.365 4.897 4.527 0.008 0.000 0.301 172 F C 0.457 176.236 175.800 -0.035 0.000 1.151 172 F CA -0.246 57.731 58.000 -0.037 0.000 1.412 172 F CB 0.050 39.035 39.000 -0.025 0.000 1.113 172 F HN 0.188 nan 8.300 nan 0.000 0.579 173 S N 0.203 115.658 115.700 -0.408 0.000 2.560 173 S HA 0.606 5.081 4.470 0.008 0.000 0.283 173 S C -1.431 173.050 174.600 -0.199 0.000 1.141 173 S CA -0.866 57.152 58.200 -0.303 0.000 0.902 173 S CB 0.526 63.588 63.200 -0.230 0.000 1.104 173 S HN 0.455 nan 8.310 nan 0.000 0.454 174 F N 0.770 120.459 119.950 -0.435 0.000 2.703 174 F HA 0.755 5.286 4.527 0.008 0.000 0.308 174 F C -0.244 174.807 175.800 -1.248 0.000 1.126 174 F CA -0.895 56.565 58.000 -0.900 0.000 0.959 174 F CB 0.592 39.221 39.000 -0.618 0.000 1.297 174 F HN 0.476 nan 8.300 nan 0.000 0.441 175 S N 1.058 115.796 115.700 -1.603 0.000 2.624 175 S HA 0.645 5.120 4.470 0.008 0.000 0.263 175 S C 0.185 174.525 174.600 -0.434 0.000 1.287 175 S CA 0.004 57.518 58.200 -1.143 0.000 0.990 175 S CB 1.047 63.427 63.200 -1.367 0.000 0.950 175 S HN 2.554 nan 8.310 nan 0.000 0.561 176 S N 0.739 116.262 115.700 -0.294 0.000 3.654 176 S HA -0.217 4.257 4.470 0.008 0.000 0.640 176 S C 0.349 174.904 174.600 -0.075 0.000 2.223 176 S CA 0.797 58.918 58.200 -0.132 0.000 2.391 176 S CB -1.406 61.742 63.200 -0.086 0.000 0.328 176 S HN 0.950 nan 8.310 nan 0.000 1.790 177 K N 0.443 120.821 120.400 -0.036 0.000 2.314 177 K HA 0.170 4.495 4.320 0.008 0.000 0.198 177 K C 0.843 177.305 176.600 -0.230 0.000 1.045 177 K CA 1.003 57.208 56.287 -0.136 0.000 0.988 177 K CB -0.051 32.345 32.500 -0.173 0.000 0.783 177 K HN 0.596 nan 8.250 nan 0.000 0.484 178 H N -1.306 117.811 119.070 0.078 0.000 2.894 178 H HA 0.606 5.166 4.556 0.008 0.000 0.368 178 H C -1.227 173.901 175.328 -0.333 0.000 1.181 178 H CA -1.001 54.996 56.048 -0.085 0.000 1.146 178 H CB 2.256 31.963 29.762 -0.090 0.000 1.839 178 H HN -0.017 nan 8.280 nan 0.000 0.557 179 A N 1.271 123.808 122.820 -0.471 0.000 2.459 179 A HA 0.526 4.851 4.320 0.008 0.000 0.296 179 A C -0.864 176.522 177.584 -0.331 0.000 1.039 179 A CA -0.622 51.071 52.037 -0.574 0.000 0.698 179 A CB 1.429 19.721 19.000 -1.180 0.000 1.261 179 A HN 0.558 nan 8.150 nan 0.000 0.405 180 T N 2.393 116.838 114.554 -0.182 0.000 2.812 180 T HA 0.577 4.932 4.350 0.008 0.000 0.282 180 T C -0.647 174.039 174.700 -0.024 0.000 0.990 180 T CA -0.062 61.987 62.100 -0.084 0.000 0.960 180 T CB 0.760 69.608 68.868 -0.032 0.000 0.948 180 T HN 0.399 nan 8.240 nan 0.000 0.438 181 I N 3.522 124.093 120.570 0.003 0.000 2.339 181 I HA 0.282 4.457 4.170 0.008 0.000 0.290 181 I C 0.402 176.548 176.117 0.049 0.000 0.994 181 I CA -0.568 60.763 61.300 0.051 0.000 1.191 181 I CB 1.212 39.255 38.000 0.072 0.000 1.343 181 I HN 0.440 nan 8.210 nan 0.000 0.458 182 E N 5.834 126.080 120.200 0.078 0.000 2.319 182 E HA 0.222 4.577 4.350 0.008 0.000 0.268 182 E C 0.812 177.435 176.600 0.038 0.000 1.050 182 E CA -0.512 55.929 56.400 0.068 0.000 0.878 182 E CB 0.890 30.657 29.700 0.111 0.000 1.066 182 E HN 0.302 nan 8.360 nan 0.000 0.406 183 K N 1.825 122.240 120.400 0.025 0.000 2.089 183 K HA -0.192 4.133 4.320 0.008 0.000 0.210 183 K C 1.340 177.939 176.600 -0.002 0.000 1.048 183 K CA 1.396 57.687 56.287 0.007 0.000 0.926 183 K CB -0.335 32.169 32.500 0.008 0.000 0.714 183 K HN 0.563 nan 8.250 nan 0.000 0.448 184 N N 1.022 119.732 118.700 0.018 0.000 2.289 184 N HA -0.185 4.559 4.740 0.008 0.000 0.184 184 N C 1.338 176.832 175.510 -0.026 0.000 1.016 184 N CA 1.090 54.148 53.050 0.013 0.000 0.872 184 N CB -0.259 38.259 38.487 0.052 0.000 0.973 184 N HN 0.394 nan 8.380 nan 0.000 0.433 185 E N 0.910 121.089 120.200 -0.035 0.000 2.106 185 E HA -0.039 4.316 4.350 0.008 0.000 0.192 185 E C 2.138 178.577 176.600 -0.268 0.000 0.984 185 E CA 0.753 57.045 56.400 -0.179 0.000 0.806 185 E CB -0.161 29.465 29.700 -0.124 0.000 0.750 185 E HN 0.379 nan 8.360 nan 0.000 0.458 186 I N 1.733 122.208 120.570 -0.158 0.000 2.147 186 I HA -0.408 3.767 4.170 0.008 0.000 0.245 186 I C 2.734 178.746 176.117 -0.174 0.000 1.059 186 I CA 1.784 62.995 61.300 -0.149 0.000 1.320 186 I CB -0.754 37.201 38.000 -0.076 0.000 1.021 186 I HN 0.169 nan 8.210 nan 0.000 0.415 187 S N 1.241 116.854 115.700 -0.145 0.000 2.356 187 S HA -0.161 4.314 4.470 0.008 0.000 0.223 187 S C 1.976 176.457 174.600 -0.198 0.000 1.032 187 S CA 1.262 59.383 58.200 -0.131 0.000 1.005 187 S CB -0.993 62.154 63.200 -0.089 0.000 0.867 187 S HN 0.456 nan 8.310 nan 0.000 0.449 188 I N 1.252 121.643 120.570 -0.297 0.000 2.127 188 I HA -0.172 4.003 4.170 0.008 0.000 0.241 188 I C 2.610 178.417 176.117 -0.516 0.000 1.075 188 I CA 1.355 62.396 61.300 -0.432 0.000 1.334 188 I CB -0.561 37.032 38.000 -0.677 0.000 1.040 188 I HN 0.273 nan 8.210 nan 0.000 0.405 189 L N 0.689 121.530 121.223 -0.637 0.000 2.017 189 L HA -0.248 4.096 4.340 0.008 0.000 0.208 189 L C 2.599 179.326 176.870 -0.238 0.000 1.073 189 L CA 1.884 56.412 54.840 -0.520 0.000 0.745 189 L CB -0.675 41.063 42.059 -0.534 0.000 0.894 189 L HN 0.236 nan 8.230 nan 0.000 0.432 190 Q N -0.768 118.924 119.800 -0.178 0.000 2.050 190 Q HA -0.195 4.150 4.340 0.008 0.000 0.202 190 Q C 2.033 178.008 176.000 -0.043 0.000 0.980 190 Q CA 1.664 57.419 55.803 -0.080 0.000 0.840 190 Q CB -0.338 28.362 28.738 -0.064 0.000 0.898 190 Q HN 0.582 nan 8.270 nan 0.000 0.424 191 N N 0.732 119.392 118.700 -0.066 0.000 2.120 191 N HA -0.144 4.601 4.740 0.008 0.000 0.188 191 N C 1.754 177.287 175.510 0.039 0.000 1.024 191 N CA 0.843 53.884 53.050 -0.015 0.000 0.852 191 N CB -0.204 38.256 38.487 -0.044 0.000 1.003 191 N HN 0.124 nan 8.380 nan 0.000 0.424 192 L N 1.920 123.130 121.223 -0.021 0.000 2.131 192 L HA -0.040 4.305 4.340 0.008 0.000 0.210 192 L C 2.230 179.210 176.870 0.183 0.000 1.092 192 L CA 1.323 56.199 54.840 0.059 0.000 0.759 192 L CB -0.286 41.754 42.059 -0.032 0.000 0.903 192 L HN 0.036 nan 8.230 nan 0.000 0.435 193 R N -0.678 119.884 120.500 0.104 0.000 2.075 193 R HA -0.162 4.182 4.340 0.008 0.000 0.232 193 R C 2.283 178.669 176.300 0.142 0.000 1.126 193 R CA 1.377 57.551 56.100 0.123 0.000 0.963 193 R CB -0.242 30.100 30.300 0.070 0.000 0.858 193 R HN 0.334 nan 8.270 nan 0.000 0.435 194 K N -0.054 120.421 120.400 0.125 0.000 2.097 194 K HA -0.211 4.113 4.320 0.008 0.000 0.206 194 K C 1.875 178.573 176.600 0.164 0.000 1.049 194 K CA 1.473 57.829 56.287 0.115 0.000 0.933 194 K CB -0.189 32.365 32.500 0.090 0.000 0.717 194 K HN 0.191 nan 8.250 nan 0.000 0.442 195 W N 1.131 122.452 121.300 0.036 0.000 2.379 195 W HA -0.144 4.521 4.660 0.008 0.000 0.307 195 W C 1.987 178.587 176.519 0.134 0.000 1.200 195 W CA 2.193 59.564 57.345 0.043 0.000 1.297 195 W CB -0.393 29.058 29.460 -0.016 0.000 1.140 195 W HN 0.173 nan 8.180 nan 0.000 0.507 196 A N 0.957 124.039 122.820 0.436 0.000 1.892 196 A HA -0.313 4.011 4.320 0.008 0.000 0.218 196 A C 1.923 179.656 177.584 0.248 0.000 1.188 196 A CA 2.213 54.492 52.037 0.402 0.000 0.631 196 A CB -1.166 18.056 19.000 0.370 0.000 0.822 196 A HN 0.496 nan 8.150 nan 0.000 0.447 197 N N -0.333 118.445 118.700 0.131 0.000 2.106 197 N HA -0.159 4.586 4.740 0.008 0.000 0.188 197 N C 1.969 177.504 175.510 0.042 0.000 1.029 197 N CA 1.632 54.735 53.050 0.088 0.000 0.848 197 N CB -0.467 38.050 38.487 0.049 0.000 1.007 197 N HN 0.695 nan 8.380 nan 0.000 0.423 198 Q N -0.195 119.581 119.800 -0.040 0.000 2.061 198 Q HA -0.197 4.147 4.340 0.008 0.000 0.204 198 Q C 1.868 177.797 176.000 -0.118 0.000 0.984 198 Q CA 1.408 57.153 55.803 -0.097 0.000 0.846 198 Q CB -0.339 28.314 28.738 -0.141 0.000 0.902 198 Q HN 0.430 nan 8.270 nan 0.000 0.421 199 Y N 0.309 120.347 120.300 -0.437 0.000 2.145 199 Y HA -0.227 4.329 4.550 0.010 0.000 0.286 199 Y C 1.675 177.508 175.900 -0.111 0.000 1.145 199 Y CA 1.354 59.202 58.100 -0.421 0.000 1.148 199 Y CB -0.380 37.428 38.460 -1.087 0.000 0.981 199 Y HN 0.007 nan 8.280 nan 0.000 0.507 200 F N -0.098 119.723 119.950 -0.214 0.000 2.407 200 F HA -0.093 4.438 4.527 0.008 0.000 0.299 200 F C 2.682 178.389 175.800 -0.155 0.000 1.097 200 F CA 1.322 59.199 58.000 -0.205 0.000 1.422 200 F CB -0.465 38.506 39.000 -0.048 0.000 1.067 200 F HN 0.206 nan 8.300 nan 0.000 0.539 201 S N -2.522 113.188 115.700 0.016 0.000 2.503 201 S HA 0.005 4.480 4.470 0.008 0.000 0.217 201 S C 1.779 176.302 174.600 -0.127 0.000 0.999 201 S CA 0.757 58.933 58.200 -0.040 0.000 0.914 201 S CB -0.195 62.989 63.200 -0.025 0.000 0.782 201 S HN 0.127 nan 8.310 nan 0.000 0.520 202 S N -0.173 115.407 115.700 -0.199 0.000 2.475 202 S HA 0.396 4.870 4.470 0.008 0.000 0.224 202 S C -0.181 174.080 174.600 -0.565 0.000 1.042 202 S CA -0.098 57.873 58.200 -0.383 0.000 0.935 202 S CB -0.089 62.831 63.200 -0.466 0.000 0.801 202 S HN 0.617 nan 8.310 nan 0.000 0.509 203 Y N 0.142 120.306 120.300 -0.226 0.000 2.686 203 Y HA 0.417 4.972 4.550 0.007 0.000 0.330 203 Y C 1.514 177.230 175.900 -0.307 0.000 1.082 203 Y CA -0.921 57.035 58.100 -0.239 0.000 1.158 203 Y CB 0.889 39.184 38.460 -0.274 0.000 1.333 203 Y HN -0.144 nan 8.280 nan 0.000 0.519 204 S N -0.933 114.745 115.700 -0.037 0.000 2.446 204 S HA -0.054 4.421 4.470 0.008 0.000 0.225 204 S C 1.394 175.876 174.600 -0.196 0.000 1.016 204 S CA 0.762 58.901 58.200 -0.101 0.000 0.943 204 S CB -0.038 63.163 63.200 0.000 0.000 0.786 204 S HN 0.646 nan 8.310 nan 0.000 0.508 205 V N 0.319 120.051 119.914 -0.304 0.000 0.489 205 V HA -0.262 3.863 4.120 0.008 0.000 0.092 205 V C 0.219 176.302 176.094 -0.017 0.000 2.367 205 V CA 1.678 63.755 62.300 -0.372 0.000 3.630 205 V CB -1.109 30.205 31.823 -0.848 0.000 0.914 205 V HN 0.503 nan 8.190 nan 0.000 0.957 206 I N 2.698 123.303 120.570 0.059 0.000 2.317 206 I HA 0.334 4.509 4.170 0.008 0.000 0.286 206 I C 0.924 177.174 176.117 0.221 0.000 1.119 206 I CA 0.270 61.672 61.300 0.170 0.000 1.228 206 I CB 0.128 38.260 38.000 0.219 0.000 1.476 206 I HN 0.543 nan 8.210 nan 0.000 0.514 207 S N 2.951 118.776 115.700 0.209 0.000 2.587 207 S HA 0.039 4.513 4.470 0.008 0.000 0.260 207 S C 1.589 176.348 174.600 0.265 0.000 1.353 207 S CA -0.073 58.249 58.200 0.204 0.000 0.995 207 S CB 0.552 63.832 63.200 0.133 0.000 0.912 207 S HN 0.685 nan 8.310 nan 0.000 0.568 208 S N 0.667 116.428 115.700 0.102 0.000 2.419 208 S HA -0.214 4.261 4.470 0.008 0.000 0.235 208 S C 1.307 175.753 174.600 -0.256 0.000 1.019 208 S CA 1.285 59.370 58.200 -0.192 0.000 0.982 208 S CB -0.825 62.285 63.200 -0.150 0.000 0.789 208 S HN 0.892 nan 8.310 nan 0.000 0.490 209 D N 0.950 121.319 120.400 -0.052 0.000 2.363 209 D HA -0.041 4.604 4.640 0.008 0.000 0.226 209 D C 1.295 177.627 176.300 0.054 0.000 1.020 209 D CA 0.363 54.352 54.000 -0.019 0.000 0.892 209 D CB -0.346 40.469 40.800 0.025 0.000 0.900 209 D HN 0.499 nan 8.370 nan 0.000 0.531 210 M N -0.106 119.579 119.600 0.142 0.000 2.475 210 M HA 0.190 4.674 4.480 0.008 0.000 0.261 210 M C -0.913 175.616 176.300 0.382 0.000 1.177 210 M CA -0.292 55.160 55.300 0.254 0.000 0.979 210 M CB -0.021 32.750 32.600 0.284 0.000 1.482 210 M HN 0.066 nan 8.290 nan 0.000 0.484 211 Y N -4.335 116.016 120.300 0.085 0.000 2.687 211 Y HA 0.490 5.044 4.550 0.007 0.000 0.338 211 Y C -1.225 174.720 175.900 0.075 0.000 1.189 211 Y CA -1.509 56.649 58.100 0.097 0.000 1.097 211 Y CB 0.377 38.894 38.460 0.095 0.000 1.342 211 Y HN -0.227 nan 8.280 nan 0.000 0.461 212 T N 1.993 116.644 114.554 0.161 0.000 2.895 212 T HA 0.753 5.108 4.350 0.008 0.000 0.283 212 T C -0.027 174.679 174.700 0.009 0.000 1.014 212 T CA -0.201 61.882 62.100 -0.029 0.000 1.037 212 T CB 1.452 70.242 68.868 -0.130 0.000 1.006 212 T HN 0.943 nan 8.240 nan 0.000 0.468 213 A N 2.596 125.370 122.820 -0.077 0.000 2.454 213 A HA 0.378 4.703 4.320 0.008 0.000 0.260 213 A C 1.498 179.050 177.584 -0.054 0.000 1.106 213 A CA -0.430 51.597 52.037 -0.016 0.000 0.780 213 A CB -0.339 18.640 19.000 -0.035 0.000 1.044 213 A HN 1.003 nan 8.150 nan 0.000 0.498 214 L N 1.892 123.114 121.223 -0.001 0.000 2.189 214 L HA -0.222 4.123 4.340 0.008 0.000 0.214 214 L C 2.157 179.084 176.870 0.095 0.000 1.097 214 L CA 1.562 56.375 54.840 -0.045 0.000 0.764 214 L CB -0.446 41.641 42.059 0.047 0.000 0.900 214 L HN 0.970 nan 8.230 nan 0.000 0.436 215 N N -0.669 118.084 118.700 0.088 0.000 2.434 215 N HA -0.097 4.647 4.740 0.008 0.000 0.196 215 N C 0.908 176.423 175.510 0.008 0.000 1.183 215 N CA 0.478 53.588 53.050 0.099 0.000 0.849 215 N CB 0.233 38.761 38.487 0.068 0.000 0.992 215 N HN 0.290 nan 8.380 nan 0.000 0.460 216 K N -0.724 119.632 120.400 -0.074 0.000 2.517 216 K HA 0.300 4.625 4.320 0.008 0.000 0.210 216 K C 1.289 177.722 176.600 -0.280 0.000 1.166 216 K CA 0.336 56.534 56.287 -0.150 0.000 1.030 216 K CB 0.610 33.023 32.500 -0.145 0.000 0.974 216 K HN 0.139 nan 8.250 nan 0.000 0.585 217 A N 1.614 124.227 122.820 -0.346 0.000 1.986 217 A HA -0.246 4.079 4.320 0.008 0.000 0.220 217 A C 2.096 179.390 177.584 -0.484 0.000 1.171 217 A CA 1.782 53.434 52.037 -0.641 0.000 0.640 217 A CB -0.385 18.316 19.000 -0.498 0.000 0.811 217 A HN 0.402 nan 8.150 nan 0.000 0.451 218 Q N -0.960 118.522 119.800 -0.529 0.000 2.488 218 Q HA 0.169 4.513 4.340 0.008 0.000 0.211 218 Q C 1.565 177.328 176.000 -0.395 0.000 0.967 218 Q CA 0.822 56.123 55.803 -0.836 0.000 0.926 218 Q CB -0.214 27.943 28.738 -0.968 0.000 0.992 218 Q HN 0.605 nan 8.270 nan 0.000 0.506 219 A N -0.293 122.358 122.820 -0.283 0.000 2.267 219 A HA 0.107 4.431 4.320 0.008 0.000 0.213 219 A C 0.426 177.931 177.584 -0.132 0.000 1.192 219 A CA -0.197 51.735 52.037 -0.175 0.000 0.851 219 A CB 0.283 19.196 19.000 -0.145 0.000 0.881 219 A HN 0.245 nan 8.150 nan 0.000 0.494 220 Q N 0.362 120.066 119.800 -0.160 0.000 2.327 220 Q HA 0.194 4.538 4.340 0.008 0.000 0.254 220 Q C 0.384 176.400 176.000 0.027 0.000 0.952 220 Q CA 0.104 55.868 55.803 -0.065 0.000 0.884 220 Q CB 1.221 29.913 28.738 -0.075 0.000 1.224 220 Q HN 0.418 nan 8.270 nan 0.000 0.422 221 K N 0.768 121.198 120.400 0.049 0.000 2.001 221 K HA -0.070 4.255 4.320 0.008 0.000 0.208 221 K C 1.100 177.765 176.600 0.108 0.000 1.048 221 K CA 1.387 57.714 56.287 0.066 0.000 0.932 221 K CB 0.102 32.634 32.500 0.053 0.000 0.715 221 K HN 0.723 nan 8.250 nan 0.000 0.437 222 G N 0.685 109.568 108.800 0.138 0.000 3.234 222 G HA2 0.077 4.042 3.960 0.008 0.000 0.159 222 G HA3 0.077 4.042 3.960 0.008 0.000 0.159 222 G C -1.140 173.901 174.900 0.236 0.000 1.175 222 G CA -0.427 44.768 45.100 0.158 0.000 0.900 222 G HN 0.278 nan 8.290 nan 0.000 0.621 223 D N -0.351 120.145 120.400 0.160 0.000 2.360 223 D HA 0.439 5.084 4.640 0.008 0.000 0.242 223 D C -0.507 175.902 176.300 0.182 0.000 1.184 223 D CA 0.112 54.155 54.000 0.072 0.000 0.930 223 D CB 1.271 42.073 40.800 0.003 0.000 1.161 223 D HN 0.333 nan 8.370 nan 0.000 0.447 224 F N -2.372 117.607 119.950 0.048 0.000 2.745 224 F HA 0.488 5.019 4.527 0.007 0.000 0.316 224 F C -1.226 174.602 175.800 0.046 0.000 1.155 224 F CA -1.268 56.758 58.000 0.043 0.000 0.937 224 F CB 0.992 40.008 39.000 0.028 0.000 1.361 224 F HN 0.006 nan 8.300 nan 0.000 0.472 225 D N 0.807 121.366 120.400 0.266 0.000 2.268 225 D HA 0.698 5.343 4.640 0.008 0.000 0.249 225 D C -0.736 175.752 176.300 0.314 0.000 1.008 225 D CA -0.303 53.804 54.000 0.179 0.000 0.939 225 D CB 2.395 43.304 40.800 0.182 0.000 1.170 225 D HN 0.465 nan 8.370 nan 0.000 0.468 226 V N 0.214 120.229 119.914 0.169 0.000 3.078 226 V HA 0.539 4.663 4.120 0.008 0.000 0.311 226 V C -0.551 175.533 176.094 -0.016 0.000 1.138 226 V CA -0.839 61.556 62.300 0.157 0.000 1.007 226 V CB 2.595 34.467 31.823 0.082 0.000 1.045 226 V HN 0.298 nan 8.190 nan 0.000 0.432 227 V N 2.151 122.004 119.914 -0.101 0.000 2.498 227 V HA 0.865 4.990 4.120 0.008 0.000 0.283 227 V C -0.022 176.013 176.094 -0.097 0.000 1.015 227 V CA 0.058 62.219 62.300 -0.232 0.000 0.867 227 V CB 1.143 32.526 31.823 -0.734 0.000 1.025 227 V HN 1.167 nan 8.190 nan 0.000 0.441 228 A N 4.346 127.141 122.820 -0.041 0.000 2.524 228 A HA 0.921 5.245 4.320 0.008 0.000 0.286 228 A C -0.928 176.643 177.584 -0.022 0.000 1.203 228 A CA -0.886 51.138 52.037 -0.022 0.000 0.736 228 A CB 1.991 20.988 19.000 -0.005 0.000 1.322 228 A HN 0.624 nan 8.150 nan 0.000 0.424 229 K N 0.497 120.882 120.400 -0.025 0.000 2.138 229 K HA 0.631 4.955 4.320 0.008 0.000 0.263 229 K C -1.189 175.389 176.600 -0.036 0.000 0.965 229 K CA -0.455 55.815 56.287 -0.029 0.000 0.868 229 K CB 0.731 33.211 32.500 -0.033 0.000 1.083 229 K HN 0.554 nan 8.250 nan 0.000 0.443 230 I N 6.372 126.920 120.570 -0.037 0.000 2.294 230 I HA -0.007 4.168 4.170 0.008 0.000 0.295 230 I C 0.560 176.657 176.117 -0.035 0.000 1.098 230 I CA -0.382 60.893 61.300 -0.043 0.000 1.277 230 I CB 0.601 38.571 38.000 -0.049 0.000 1.434 230 I HN 0.641 nan 8.210 nan 0.000 0.498 231 L N 4.823 126.022 121.223 -0.040 0.000 2.270 231 L HA 0.133 4.478 4.340 0.008 0.000 0.210 231 L C 0.733 177.600 176.870 -0.005 0.000 1.104 231 L CA 1.283 56.105 54.840 -0.030 0.000 0.804 231 L CB -0.464 41.567 42.059 -0.046 0.000 0.937 231 L HN 0.642 nan 8.230 nan 0.000 0.450 232 Q N -1.088 118.712 119.800 -0.000 0.000 2.386 232 Q HA 0.422 4.767 4.340 0.008 0.000 0.274 232 Q C -1.959 174.064 176.000 0.040 0.000 1.011 232 Q CA -0.341 55.479 55.803 0.028 0.000 0.867 232 Q CB 2.342 31.113 28.738 0.056 0.000 1.409 232 Q HN -0.204 nan 8.270 nan 0.000 0.395 233 V N 3.463 123.399 119.914 0.037 0.000 2.305 233 V HA 0.261 4.386 4.120 0.008 0.000 0.275 233 V C -0.844 175.283 176.094 0.056 0.000 1.020 233 V CA -0.641 61.679 62.300 0.034 0.000 0.811 233 V CB 0.831 32.653 31.823 -0.001 0.000 1.031 233 V HN 0.706 nan 8.190 nan 0.000 0.439 234 H N 3.063 122.105 119.070 -0.048 0.000 2.517 234 H HA 0.348 4.909 4.556 0.008 0.000 0.317 234 H C 0.210 175.465 175.328 -0.120 0.000 1.080 234 H CA -0.406 55.569 56.048 -0.120 0.000 1.301 234 H CB 1.160 30.834 29.762 -0.147 0.000 1.425 234 H HN 0.696 nan 8.280 nan 0.000 0.471 235 E N 5.651 125.520 120.200 -0.551 0.000 1.791 235 E HA -0.002 4.352 4.350 0.008 0.000 0.263 235 E C 0.677 176.858 176.600 -0.698 0.000 1.213 235 E CA -0.269 55.853 56.400 -0.463 0.000 0.991 235 E CB 0.053 29.594 29.700 -0.265 0.000 1.068 235 E HN 0.676 nan 8.360 nan 0.000 0.417 236 L N 4.197 125.078 121.223 -0.571 0.000 2.012 236 L HA -0.137 4.207 4.340 0.008 0.000 0.210 236 L C 0.243 177.006 176.870 -0.178 0.000 1.073 236 L CA 2.315 56.934 54.840 -0.368 0.000 0.748 236 L CB -0.108 41.873 42.059 -0.131 0.000 0.891 236 L HN 0.707 nan 8.230 nan 0.000 0.431 237 D N -4.897 115.427 120.400 -0.126 0.000 2.946 237 D HA 0.057 4.702 4.640 0.008 0.000 0.337 237 D C 0.709 176.924 176.300 -0.142 0.000 1.332 237 D CA -0.098 53.853 54.000 -0.081 0.000 0.935 237 D CB -0.003 40.796 40.800 -0.002 0.000 1.440 237 D HN 0.008 nan 8.370 nan 0.000 0.540 238 E N -1.235 118.810 120.200 -0.258 0.000 2.114 238 E HA -0.262 4.092 4.350 0.008 0.000 0.199 238 E C 0.366 176.677 176.600 -0.482 0.000 1.008 238 E CA 1.651 57.751 56.400 -0.501 0.000 0.810 238 E CB -0.116 29.051 29.700 -0.888 0.000 0.739 238 E HN 0.587 nan 8.360 nan 0.000 0.456 239 Y N -1.046 119.236 120.300 -0.029 0.000 2.527 239 Y HA 0.378 4.933 4.550 0.008 0.000 0.247 239 Y C -0.077 175.803 175.900 -0.035 0.000 1.138 239 Y CA -0.492 57.589 58.100 -0.032 0.000 1.228 239 Y CB 0.493 38.935 38.460 -0.031 0.000 1.252 239 Y HN -0.204 nan 8.280 nan 0.000 0.531 240 T N 1.059 115.678 114.554 0.109 0.000 2.876 240 T HA 0.408 4.763 4.350 0.008 0.000 0.289 240 T C -0.658 174.035 174.700 -0.011 0.000 1.014 240 T CA -0.833 61.301 62.100 0.058 0.000 0.986 240 T CB 1.878 70.784 68.868 0.063 0.000 1.021 240 T HN -0.027 nan 8.240 nan 0.000 0.458 241 N N 1.691 120.393 118.700 0.004 0.000 2.384 241 N HA 0.362 5.107 4.740 0.008 0.000 0.301 241 N C -0.864 174.653 175.510 0.012 0.000 1.133 241 N CA -0.624 52.413 53.050 -0.021 0.000 0.853 241 N CB 2.079 40.568 38.487 0.003 0.000 1.241 241 N HN 0.698 nan 8.380 nan 0.000 0.502 242 E N 2.209 122.426 120.200 0.027 0.000 2.235 242 E HA 0.218 4.573 4.350 0.008 0.000 0.252 242 E C -1.017 175.671 176.600 0.146 0.000 0.886 242 E CA -0.618 55.845 56.400 0.104 0.000 0.767 242 E CB 0.671 30.455 29.700 0.140 0.000 1.205 242 E HN 0.276 nan 8.360 nan 0.000 0.421 243 L N 3.878 125.167 121.223 0.110 0.000 2.380 243 L HA 0.243 4.588 4.340 0.008 0.000 0.273 243 L C 0.436 177.356 176.870 0.083 0.000 1.138 243 L CA 0.470 55.352 54.840 0.069 0.000 0.832 243 L CB 0.683 42.742 42.059 -0.000 0.000 1.124 243 L HN 0.410 nan 8.230 nan 0.000 0.454 244 K N 4.705 125.103 120.400 -0.004 0.000 2.414 244 K HA 0.471 4.796 4.320 0.008 0.000 0.251 244 K C -1.238 175.249 176.600 -0.187 0.000 1.037 244 K CA -0.402 55.739 56.287 -0.243 0.000 0.980 244 K CB 0.242 32.653 32.500 -0.148 0.000 1.280 244 K HN 0.508 nan 8.250 nan 0.000 0.451 245 L N 2.885 124.006 121.223 -0.170 0.000 2.357 245 L HA 0.522 4.867 4.340 0.008 0.000 0.273 245 L C -0.145 176.693 176.870 -0.054 0.000 1.080 245 L CA -0.725 54.068 54.840 -0.077 0.000 0.803 245 L CB 1.146 43.189 42.059 -0.026 0.000 1.174 245 L HN 0.449 nan 8.230 nan 0.000 0.443 246 K N 1.657 122.041 120.400 -0.028 0.000 2.581 246 K HA 0.274 4.599 4.320 0.008 0.000 0.249 246 K C -1.636 174.969 176.600 0.009 0.000 0.966 246 K CA -0.607 55.679 56.287 -0.002 0.000 0.811 246 K CB 1.718 34.199 32.500 -0.031 0.000 1.223 246 K HN 0.747 nan 8.250 nan 0.000 0.438 247 D N 2.696 123.119 120.400 0.038 0.000 2.567 247 D HA 0.241 4.886 4.640 0.008 0.000 0.275 247 D C 0.960 177.284 176.300 0.039 0.000 1.195 247 D CA -0.376 53.648 54.000 0.039 0.000 1.087 247 D CB 0.353 41.197 40.800 0.074 0.000 1.165 247 D HN 0.395 nan 8.370 nan 0.000 0.609 248 A N -0.337 122.515 122.820 0.054 0.000 2.070 248 A HA -0.129 4.195 4.320 0.008 0.000 0.220 248 A C 2.036 179.644 177.584 0.040 0.000 1.159 248 A CA 2.268 54.331 52.037 0.044 0.000 0.656 248 A CB -1.058 17.981 19.000 0.065 0.000 0.800 248 A HN 0.594 nan 8.150 nan 0.000 0.453 249 S N -2.016 113.715 115.700 0.053 0.000 2.489 249 S HA 0.313 4.788 4.470 0.008 0.000 0.228 249 S C 1.576 176.198 174.600 0.038 0.000 0.995 249 S CA 1.305 59.530 58.200 0.042 0.000 0.934 249 S CB -0.253 62.976 63.200 0.048 0.000 0.771 249 S HN 1.886 nan 8.310 nan 0.000 0.522 250 G N -0.097 108.727 108.800 0.039 0.000 2.234 250 G HA2 -0.210 3.754 3.960 0.008 0.000 0.235 250 G HA3 -0.210 3.754 3.960 0.008 0.000 0.235 250 G C 0.006 174.932 174.900 0.044 0.000 0.997 250 G CA 0.065 45.182 45.100 0.028 0.000 0.623 250 G HN 0.531 nan 8.290 nan 0.000 0.514 251 Q N 0.354 120.205 119.800 0.084 0.000 2.392 251 Q HA 0.481 4.825 4.340 0.008 0.000 0.262 251 Q C 0.042 176.125 176.000 0.139 0.000 1.003 251 Q CA 0.143 56.024 55.803 0.131 0.000 0.888 251 Q CB 1.670 30.559 28.738 0.252 0.000 1.260 251 Q HN 0.294 nan 8.270 nan 0.000 0.435 252 V N 4.594 124.548 119.914 0.067 0.000 2.417 252 V HA 0.439 4.564 4.120 0.008 0.000 0.291 252 V C -0.647 175.403 176.094 -0.072 0.000 1.024 252 V CA -0.324 61.963 62.300 -0.022 0.000 0.861 252 V CB 0.815 32.570 31.823 -0.114 0.000 0.985 252 V HN 0.564 nan 8.190 nan 0.000 0.436 253 F N 3.491 123.330 119.950 -0.185 0.000 2.593 253 F HA 0.706 5.238 4.527 0.008 0.000 0.320 253 F C -0.521 175.106 175.800 -0.288 0.000 1.060 253 F CA -0.730 57.202 58.000 -0.114 0.000 0.940 253 F CB 2.137 41.144 39.000 0.012 0.000 1.268 253 F HN 0.322 nan 8.300 nan 0.000 0.475 254 Y N -0.084 120.333 120.300 0.195 0.000 2.509 254 Y HA 0.648 5.203 4.550 0.008 0.000 0.341 254 Y C 0.122 176.092 175.900 0.117 0.000 1.038 254 Y CA -0.734 57.432 58.100 0.109 0.000 1.089 254 Y CB 2.412 40.898 38.460 0.043 0.000 1.241 254 Y HN 0.493 nan 8.280 nan 0.000 0.468 255 T N 2.186 116.877 114.554 0.228 0.000 2.885 255 T HA 0.515 4.870 4.350 0.008 0.000 0.322 255 T C -1.909 172.848 174.700 0.095 0.000 1.387 255 T CA -0.715 61.461 62.100 0.127 0.000 1.041 255 T CB 0.696 69.601 68.868 0.062 0.000 1.287 255 T HN 0.524 nan 8.240 nan 0.000 0.491 256 L N 3.357 124.620 121.223 0.067 0.000 2.257 256 L HA 0.574 4.919 4.340 0.008 0.000 0.290 256 L C 0.275 177.186 176.870 0.068 0.000 1.044 256 L CA -0.644 54.232 54.840 0.060 0.000 0.810 256 L CB 1.546 43.633 42.059 0.047 0.000 1.193 256 L HN 0.573 nan 8.230 nan 0.000 0.425 257 S N 5.369 121.120 115.700 0.084 0.000 2.594 257 S HA 0.474 4.949 4.470 0.008 0.000 0.322 257 S C -0.164 174.530 174.600 0.155 0.000 1.085 257 S CA -0.749 57.550 58.200 0.165 0.000 1.116 257 S CB 0.327 63.590 63.200 0.105 0.000 0.979 257 S HN 0.457 nan 8.310 nan 0.000 0.465 258 L N 5.449 126.749 121.223 0.128 0.000 2.543 258 L HA 0.072 4.417 4.340 0.008 0.000 0.285 258 L C 1.685 178.586 176.870 0.052 0.000 1.236 258 L CA -0.028 54.837 54.840 0.042 0.000 0.871 258 L CB 0.289 42.308 42.059 -0.066 0.000 1.121 258 L HN 0.746 nan 8.230 nan 0.000 0.501 259 K N 1.986 122.416 120.400 0.050 0.000 2.025 259 K HA -0.191 4.134 4.320 0.008 0.000 0.207 259 K C 1.775 178.396 176.600 0.035 0.000 1.049 259 K CA 1.053 57.367 56.287 0.046 0.000 0.933 259 K CB -0.115 32.405 32.500 0.033 0.000 0.714 259 K HN 0.473 nan 8.250 nan 0.000 0.438 260 L N 1.880 123.113 121.223 0.017 0.000 2.046 260 L HA -0.166 4.179 4.340 0.008 0.000 0.208 260 L C 2.240 179.099 176.870 -0.019 0.000 1.077 260 L CA 1.827 56.672 54.840 0.009 0.000 0.747 260 L CB -0.270 41.791 42.059 0.004 0.000 0.896 260 L HN 0.001 nan 8.230 nan 0.000 0.432 261 K N -0.913 119.389 120.400 -0.164 0.000 2.025 261 K HA -0.082 4.243 4.320 0.008 0.000 0.207 261 K C 0.016 176.398 176.600 -0.365 0.000 1.049 261 K CA 1.299 57.325 56.287 -0.435 0.000 0.933 261 K CB -0.094 31.800 32.500 -1.009 0.000 0.714 261 K HN 0.316 nan 8.250 nan 0.000 0.438 262 F N 1.287 121.306 119.950 0.116 0.000 2.449 262 F HA 0.288 4.819 4.527 0.008 0.000 0.329 262 F C -1.899 173.954 175.800 0.088 0.000 1.245 262 F CA -1.928 56.176 58.000 0.174 0.000 1.193 262 F CB 1.653 40.704 39.000 0.084 0.000 1.425 262 F HN 0.040 nan 8.300 nan 0.000 0.544 263 P HA -0.126 nan 4.420 nan 0.000 0.245 263 P C 0.728 178.085 177.300 0.095 0.000 1.212 263 P CA 1.030 64.186 63.100 0.094 0.000 0.774 263 P CB -0.122 31.602 31.700 0.040 0.000 0.999 264 H N -0.600 118.392 119.070 -0.130 0.000 2.529 264 H HA 0.155 4.715 4.556 0.008 0.000 0.277 264 H C 0.473 175.770 175.328 -0.052 0.000 1.004 264 H CA -0.461 55.520 56.048 -0.112 0.000 1.167 264 H CB -1.400 28.257 29.762 -0.176 0.000 1.445 264 H HN -0.091 nan 8.280 nan 0.000 0.554 265 V N 0.611 120.372 119.914 -0.254 0.000 2.529 265 V HA 0.388 4.513 4.120 0.008 0.000 0.292 265 V C 0.096 176.129 176.094 -0.100 0.000 1.028 265 V CA -0.576 61.586 62.300 -0.229 0.000 1.074 265 V CB 0.784 32.504 31.823 -0.172 0.000 0.958 265 V HN 0.186 nan 8.190 nan 0.000 0.481 266 R N 2.742 123.193 120.500 -0.082 0.000 2.533 266 R HA 0.406 4.751 4.340 0.008 0.000 0.288 266 R C -0.338 175.943 176.300 -0.033 0.000 1.039 266 R CA -0.543 55.533 56.100 -0.040 0.000 0.909 266 R CB 1.827 32.114 30.300 -0.022 0.000 1.195 266 R HN 0.867 nan 8.270 nan 0.000 0.438 267 T N 1.089 115.629 114.554 -0.022 0.000 2.905 267 T HA 0.203 4.558 4.350 0.008 0.000 0.299 267 T C 1.339 176.030 174.700 -0.014 0.000 1.024 267 T CA 1.830 63.920 62.100 -0.016 0.000 1.151 267 T CB 0.444 69.309 68.868 -0.006 0.000 0.987 267 T HN 0.846 nan 8.240 nan 0.000 0.535 268 G N 2.668 111.457 108.800 -0.017 0.000 2.232 268 G HA2 -0.181 3.784 3.960 0.008 0.000 0.226 268 G HA3 -0.181 3.784 3.960 0.008 0.000 0.226 268 G C 0.049 174.940 174.900 -0.015 0.000 0.996 268 G CA -0.417 44.673 45.100 -0.016 0.000 0.626 268 G HN 0.614 nan 8.290 nan 0.000 0.509 269 E N 0.125 120.318 120.200 -0.012 0.000 2.318 269 E HA 0.587 4.942 4.350 0.008 0.000 0.265 269 E C 0.111 176.716 176.600 0.007 0.000 1.069 269 E CA -0.482 55.919 56.400 0.002 0.000 0.893 269 E CB 1.933 31.637 29.700 0.006 0.000 1.076 269 E HN 0.203 nan 8.360 nan 0.000 0.414 270 V N 2.023 121.962 119.914 0.041 0.000 2.435 270 V HA 0.340 4.464 4.120 0.008 0.000 0.290 270 V C 0.095 176.305 176.094 0.192 0.000 1.030 270 V CA -0.615 61.721 62.300 0.060 0.000 0.881 270 V CB 1.511 33.326 31.823 -0.014 0.000 0.983 270 V HN 0.483 nan 8.190 nan 0.000 0.445 271 V N 3.168 123.163 119.914 0.134 0.000 3.001 271 V HA 0.745 4.870 4.120 0.008 0.000 0.314 271 V C -0.547 175.601 176.094 0.089 0.000 1.099 271 V CA -1.103 61.259 62.300 0.104 0.000 0.989 271 V CB 2.027 33.814 31.823 -0.060 0.000 1.040 271 V HN 0.893 nan 8.190 nan 0.000 0.434 272 R N 2.614 123.101 120.500 -0.022 0.000 2.387 272 R HA 0.689 5.034 4.340 0.008 0.000 0.314 272 R C -1.442 174.798 176.300 -0.099 0.000 0.958 272 R CA -0.747 55.324 56.100 -0.048 0.000 0.846 272 R CB 1.495 31.748 30.300 -0.078 0.000 1.147 272 R HN 0.898 nan 8.270 nan 0.000 0.447 273 I N 4.396 124.913 120.570 -0.087 0.000 2.321 273 I HA 0.279 4.453 4.170 0.008 0.000 0.291 273 I C 0.014 176.084 176.117 -0.079 0.000 0.998 273 I CA -0.910 60.319 61.300 -0.120 0.000 1.227 273 I CB 1.444 39.359 38.000 -0.141 0.000 1.368 273 I HN 0.431 nan 8.210 nan 0.000 0.466 274 R N 5.630 126.091 120.500 -0.064 0.000 2.198 274 R HA 0.373 4.718 4.340 0.008 0.000 0.339 274 R C -0.274 176.008 176.300 -0.030 0.000 1.020 274 R CA -0.107 55.982 56.100 -0.019 0.000 0.864 274 R CB 0.498 30.809 30.300 0.020 0.000 1.105 274 R HN 0.666 nan 8.270 nan 0.000 0.463 275 S N 2.207 117.874 115.700 -0.055 0.000 3.723 275 S HA -0.013 4.462 4.470 0.008 0.000 0.621 275 S C -1.134 173.334 174.600 -0.220 0.000 0.618 275 S CA 0.354 58.506 58.200 -0.080 0.000 1.427 275 S CB -1.361 61.887 63.200 0.080 0.000 0.882 275 S HN 1.052 nan 8.310 nan 0.000 0.913 276 A N 3.678 126.223 122.820 -0.457 0.000 2.413 276 A HA 0.975 5.300 4.320 0.008 0.000 0.307 276 A C 0.104 177.182 177.584 -0.845 0.000 1.087 276 A CA 0.049 51.734 52.037 -0.587 0.000 0.750 276 A CB 1.802 20.428 19.000 -0.623 0.000 1.296 276 A HN 1.573 nan 8.150 nan 0.000 0.423 277 T N -1.661 112.644 114.554 -0.414 0.000 2.907 277 T HA 0.564 4.919 4.350 0.008 0.000 0.292 277 T C -0.769 174.039 174.700 0.179 0.000 1.043 277 T CA -0.441 61.607 62.100 -0.087 0.000 1.003 277 T CB 1.112 69.998 68.868 0.030 0.000 1.084 277 T HN 0.673 nan 8.240 nan 0.000 0.483 278 Y N 1.896 122.415 120.300 0.364 0.000 2.402 278 Y HA 0.352 4.907 4.550 0.008 0.000 0.333 278 Y C 0.142 176.177 175.900 0.224 0.000 1.076 278 Y CA -0.382 57.922 58.100 0.341 0.000 1.299 278 Y CB 0.680 39.326 38.460 0.309 0.000 1.197 278 Y HN 0.798 nan 8.280 nan 0.000 0.517 279 D N 5.305 125.547 120.400 -0.264 0.000 2.411 279 D HA 0.082 4.726 4.640 0.008 0.000 0.225 279 D C 0.430 176.622 176.300 -0.181 0.000 1.156 279 D CA 0.103 54.017 54.000 -0.143 0.000 0.874 279 D CB 0.675 41.416 40.800 -0.097 0.000 1.034 279 D HN 0.764 nan 8.370 nan 0.000 0.502 280 E N 1.149 121.391 120.200 0.070 0.000 2.268 280 E HA -0.119 4.236 4.350 0.008 0.000 0.195 280 E C 1.584 178.230 176.600 0.077 0.000 0.995 280 E CA 1.072 57.569 56.400 0.162 0.000 0.836 280 E CB 0.190 30.011 29.700 0.201 0.000 0.763 280 E HN 0.625 nan 8.360 nan 0.000 0.491 281 T N -2.018 112.557 114.554 0.035 0.000 3.055 281 T HA 0.045 4.400 4.350 0.008 0.000 0.265 281 T C 1.140 175.843 174.700 0.005 0.000 1.111 281 T CA -0.061 62.053 62.100 0.024 0.000 1.118 281 T CB 0.238 69.118 68.868 0.021 0.000 0.909 281 T HN -0.206 nan 8.240 nan 0.000 0.501 282 S N 1.632 117.319 115.700 -0.023 0.000 2.422 282 S HA 0.349 4.824 4.470 0.008 0.000 0.283 282 S C 1.123 175.709 174.600 -0.022 0.000 1.163 282 S CA -0.389 57.792 58.200 -0.033 0.000 1.054 282 S CB 1.148 64.312 63.200 -0.060 0.000 0.967 282 S HN 0.537 nan 8.310 nan 0.000 0.499 283 T N 2.721 117.270 114.554 -0.008 0.000 3.033 283 T HA 0.012 4.366 4.350 0.008 0.000 0.248 283 T C 1.530 176.226 174.700 -0.006 0.000 1.040 283 T CA 0.454 62.556 62.100 0.004 0.000 1.133 283 T CB 0.009 68.883 68.868 0.011 0.000 0.895 283 T HN 0.402 nan 8.240 nan 0.000 0.465 284 Q N 1.393 121.184 119.800 -0.016 0.000 2.230 284 Q HA 0.112 4.456 4.340 0.008 0.000 0.202 284 Q C 0.504 176.483 176.000 -0.034 0.000 0.963 284 Q CA 0.898 56.688 55.803 -0.021 0.000 0.866 284 Q CB 0.012 28.737 28.738 -0.023 0.000 0.931 284 Q HN 0.729 nan 8.270 nan 0.000 0.452 285 K N -1.101 119.270 120.400 -0.047 0.000 2.562 285 K HA 0.374 4.699 4.320 0.008 0.000 0.267 285 K C -0.879 175.674 176.600 -0.078 0.000 0.938 285 K CA -0.937 55.324 56.287 -0.043 0.000 0.840 285 K CB 1.385 33.845 32.500 -0.066 0.000 1.390 285 K HN -0.402 nan 8.250 nan 0.000 0.428 286 K N 1.758 122.051 120.400 -0.179 0.000 2.412 286 K HA 0.205 4.529 4.320 0.008 0.000 0.284 286 K C -0.382 176.084 176.600 -0.223 0.000 1.046 286 K CA -0.259 55.724 56.287 -0.506 0.000 0.999 286 K CB 0.858 32.570 32.500 -1.314 0.000 0.941 286 K HN 0.473 nan 8.250 nan 0.000 0.474 287 V N 4.739 124.635 119.914 -0.031 0.000 2.735 287 V HA 0.442 4.567 4.120 0.008 0.000 0.310 287 V C -0.009 176.261 176.094 0.292 0.000 1.061 287 V CA -1.004 61.409 62.300 0.189 0.000 0.913 287 V CB 2.084 33.938 31.823 0.053 0.000 1.005 287 V HN 0.528 nan 8.190 nan 0.000 0.428 288 L N 4.707 126.090 121.223 0.266 0.000 2.313 288 L HA 0.603 4.947 4.340 0.008 0.000 0.283 288 L C -0.670 176.214 176.870 0.023 0.000 1.013 288 L CA -0.412 54.493 54.840 0.108 0.000 0.816 288 L CB 1.786 43.862 42.059 0.027 0.000 1.236 288 L HN 0.475 nan 8.230 nan 0.000 0.419 289 I N 4.133 124.689 120.570 -0.022 0.000 2.385 289 I HA 0.358 4.533 4.170 0.008 0.000 0.294 289 I C -0.235 175.824 176.117 -0.095 0.000 0.988 289 I CA -0.335 60.942 61.300 -0.039 0.000 1.265 289 I CB 1.358 39.344 38.000 -0.024 0.000 1.388 289 I HN 0.364 nan 8.210 nan 0.000 0.480 290 L N 4.767 125.937 121.223 -0.088 0.000 2.330 290 L HA 0.557 4.901 4.340 0.008 0.000 0.271 290 L C -0.021 176.748 176.870 -0.168 0.000 1.013 290 L CA -0.496 54.267 54.840 -0.130 0.000 0.816 290 L CB 1.849 43.866 42.059 -0.071 0.000 1.287 290 L HN 0.554 nan 8.230 nan 0.000 0.435 291 S N -1.937 113.573 115.700 -0.317 0.000 2.747 291 S HA 0.210 4.685 4.470 0.008 0.000 0.300 291 S C 0.659 175.015 174.600 -0.407 0.000 1.121 291 S CA -0.560 57.350 58.200 -0.483 0.000 0.995 291 S CB 1.166 63.691 63.200 -1.126 0.000 1.113 291 S HN 0.819 nan 8.310 nan 0.000 0.547 292 H N -0.381 118.469 119.070 -0.366 0.000 2.561 292 H HA -0.013 4.548 4.556 0.008 0.000 0.278 292 H C 0.929 176.275 175.328 0.029 0.000 1.014 292 H CA 1.408 57.388 56.048 -0.114 0.000 1.211 292 H CB -0.485 29.296 29.762 0.032 0.000 1.365 292 H HN 0.722 nan 8.280 nan 0.000 0.594 293 Y N -1.480 118.610 120.300 -0.350 0.000 2.481 293 Y HA 0.496 5.051 4.550 0.008 0.000 0.247 293 Y C 0.295 176.173 175.900 -0.037 0.000 1.151 293 Y CA -1.134 56.816 58.100 -0.250 0.000 1.238 293 Y CB -0.267 37.654 38.460 -0.897 0.000 1.179 293 Y HN 0.001 nan 8.280 nan 0.000 0.524 294 S N 2.139 117.776 115.700 -0.106 0.000 2.579 294 S HA 0.184 4.659 4.470 0.008 0.000 0.275 294 S C -0.307 174.421 174.600 0.215 0.000 1.345 294 S CA -0.330 57.878 58.200 0.012 0.000 1.031 294 S CB 0.538 63.668 63.200 -0.117 0.000 0.892 294 S HN 0.565 nan 8.310 nan 0.000 0.529 295 N N 0.308 119.099 118.700 0.151 0.000 2.284 295 N HA 0.479 5.223 4.740 0.008 0.000 0.289 295 N C -1.705 173.719 175.510 -0.143 0.000 1.179 295 N CA -0.560 52.621 53.050 0.219 0.000 0.774 295 N CB 1.011 39.695 38.487 0.328 0.000 1.548 295 N HN 0.501 nan 8.380 nan 0.000 0.473 296 I N 3.188 123.522 120.570 -0.393 0.000 2.382 296 I HA 0.429 4.604 4.170 0.008 0.000 0.285 296 I C -0.611 175.489 176.117 -0.028 0.000 1.007 296 I CA -0.530 60.515 61.300 -0.424 0.000 1.142 296 I CB 0.887 38.357 38.000 -0.884 0.000 1.289 296 I HN 0.381 nan 8.210 nan 0.000 0.453 297 I N 5.309 125.849 120.570 -0.049 0.000 2.474 297 I HA 0.401 4.575 4.170 0.008 0.000 0.294 297 I C 0.634 176.652 176.117 -0.165 0.000 1.005 297 I CA -0.501 60.791 61.300 -0.013 0.000 1.113 297 I CB 2.236 40.164 38.000 -0.121 0.000 1.289 297 I HN 0.523 nan 8.210 nan 0.000 0.436 298 T N 1.099 115.617 114.554 -0.061 0.000 2.880 298 T HA 0.649 5.004 4.350 0.008 0.000 0.279 298 T C -0.497 174.051 174.700 -0.253 0.000 0.990 298 T CA -0.473 61.593 62.100 -0.057 0.000 0.938 298 T CB 1.047 69.982 68.868 0.112 0.000 1.206 298 T HN 0.190 nan 8.240 nan 0.000 0.573 299 F N 0.025 119.995 119.950 0.034 0.000 2.538 299 F HA 0.552 5.083 4.527 0.007 0.000 0.325 299 F C 0.560 176.333 175.800 -0.046 0.000 1.066 299 F CA -1.772 56.240 58.000 0.019 0.000 0.946 299 F CB 1.239 40.282 39.000 0.072 0.000 1.199 299 F HN 0.655 nan 8.300 nan 0.000 0.473 300 I N 0.141 120.725 120.570 0.023 0.000 2.754 300 I HA 0.105 4.279 4.170 0.008 0.000 0.285 300 I C 1.464 177.584 176.117 0.004 0.000 1.166 300 I CA -0.603 60.655 61.300 -0.069 0.000 1.417 300 I CB 0.584 38.437 38.000 -0.246 0.000 1.382 300 I HN 0.636 nan 8.210 nan 0.000 0.588 301 Q N 3.578 123.378 119.800 -0.000 0.000 2.250 301 Q HA -0.273 4.072 4.340 0.008 0.000 0.215 301 Q C 2.002 178.011 176.000 0.015 0.000 1.002 301 Q CA 2.845 58.654 55.803 0.010 0.000 0.910 301 Q CB -0.212 28.526 28.738 -0.001 0.000 0.939 301 Q HN 1.007 nan 8.270 nan 0.000 0.416 302 S N -1.001 114.708 115.700 0.015 0.000 2.522 302 S HA 0.029 4.504 4.470 0.008 0.000 0.227 302 S C 1.021 175.665 174.600 0.073 0.000 0.986 302 S CA 0.471 58.692 58.200 0.035 0.000 0.929 302 S CB -0.093 63.133 63.200 0.043 0.000 0.769 302 S HN 0.278 nan 8.310 nan 0.000 0.529 303 S N 2.259 118.030 115.700 0.119 0.000 2.811 303 S HA 0.011 4.485 4.470 0.008 0.000 0.325 303 S C 1.171 175.761 174.600 -0.015 0.000 1.224 303 S CA -0.260 58.032 58.200 0.152 0.000 1.125 303 S CB 0.332 63.635 63.200 0.171 0.000 0.867 303 S HN 0.609 nan 8.310 nan 0.000 0.512 304 K N 4.070 124.445 120.400 -0.043 0.000 2.097 304 K HA -0.149 4.176 4.320 0.008 0.000 0.206 304 K C 1.872 178.388 176.600 -0.139 0.000 1.049 304 K CA 1.538 57.770 56.287 -0.091 0.000 0.933 304 K CB -0.253 32.184 32.500 -0.105 0.000 0.717 304 K HN 0.666 nan 8.250 nan 0.000 0.442 305 L N 1.222 122.323 121.223 -0.203 0.000 1.994 305 L HA -0.098 4.247 4.340 0.008 0.000 0.208 305 L C 2.298 178.962 176.870 -0.344 0.000 1.071 305 L CA 2.267 56.938 54.840 -0.282 0.000 0.745 305 L CB -0.963 40.861 42.059 -0.392 0.000 0.892 305 L HN 0.218 nan 8.230 nan 0.000 0.431 306 A N -0.473 122.060 122.820 -0.479 0.000 1.883 306 A HA -0.283 4.042 4.320 0.008 0.000 0.217 306 A C 2.472 179.949 177.584 -0.179 0.000 1.186 306 A CA 2.126 53.934 52.037 -0.381 0.000 0.624 306 A CB -0.734 18.075 19.000 -0.319 0.000 0.822 306 A HN 0.554 nan 8.150 nan 0.000 0.444 307 K N -0.196 120.125 120.400 -0.133 0.000 2.009 307 K HA -0.225 4.100 4.320 0.008 0.000 0.210 307 K C 1.962 178.513 176.600 -0.082 0.000 1.049 307 K CA 1.910 58.148 56.287 -0.083 0.000 0.929 307 K CB -0.236 32.225 32.500 -0.065 0.000 0.714 307 K HN 0.647 nan 8.250 nan 0.000 0.440 308 E N 0.203 120.347 120.200 -0.094 0.000 2.077 308 E HA -0.202 4.153 4.350 0.008 0.000 0.193 308 E C 2.013 178.569 176.600 -0.073 0.000 0.989 308 E CA 1.003 57.358 56.400 -0.076 0.000 0.800 308 E CB -0.025 29.630 29.700 -0.075 0.000 0.746 308 E HN 0.161 nan 8.360 nan 0.000 0.452 309 L N 0.788 121.953 121.223 -0.096 0.000 2.156 309 L HA -0.099 4.246 4.340 0.008 0.000 0.208 309 L C 2.201 179.033 176.870 -0.064 0.000 1.095 309 L CA 1.423 56.215 54.840 -0.081 0.000 0.770 309 L CB -0.364 41.629 42.059 -0.111 0.000 0.914 309 L HN -0.005 nan 8.230 nan 0.000 0.439 310 R N -1.037 119.423 120.500 -0.067 0.000 2.096 310 R HA -0.119 4.226 4.340 0.008 0.000 0.235 310 R C 2.114 178.389 176.300 -0.042 0.000 1.127 310 R CA 1.325 57.396 56.100 -0.048 0.000 0.968 310 R CB -0.368 29.906 30.300 -0.042 0.000 0.861 310 R HN 0.385 nan 8.270 nan 0.000 0.440 311 A N 0.919 123.713 122.820 -0.043 0.000 1.935 311 A HA -0.089 4.236 4.320 0.008 0.000 0.214 311 A C 2.008 179.571 177.584 -0.035 0.000 1.178 311 A CA 0.803 52.818 52.037 -0.037 0.000 0.640 311 A CB -0.119 18.860 19.000 -0.036 0.000 0.825 311 A HN 0.168 nan 8.150 nan 0.000 0.447 312 K N 0.040 120.418 120.400 -0.037 0.000 1.973 312 K HA 0.012 4.336 4.320 0.008 0.000 0.210 312 K C 0.129 176.711 176.600 -0.031 0.000 1.045 312 K CA 0.745 57.013 56.287 -0.031 0.000 0.937 312 K CB -0.345 32.138 32.500 -0.029 0.000 0.721 312 K HN 0.424 nan 8.250 nan 0.000 0.438 313 I N 3.100 123.651 120.570 -0.032 0.000 2.662 313 I HA -0.068 4.107 4.170 0.008 0.000 0.285 313 I C 0.072 176.164 176.117 -0.041 0.000 1.161 313 I CA 0.096 61.377 61.300 -0.032 0.000 1.415 313 I CB 0.570 38.552 38.000 -0.030 0.000 1.385 313 I HN 0.337 nan 8.210 nan 0.000 0.552 314 Q N 4.972 124.743 119.800 -0.048 0.000 2.309 314 Q HA 0.253 4.598 4.340 0.008 0.000 0.264 314 Q C -0.522 175.423 176.000 -0.091 0.000 1.008 314 Q CA -0.839 54.926 55.803 -0.064 0.000 0.853 314 Q CB 1.860 30.561 28.738 -0.061 0.000 1.314 314 Q HN 0.480 nan 8.270 nan 0.000 0.448 315 D N 1.570 121.900 120.400 -0.118 0.000 2.601 315 D HA -0.126 4.518 4.640 0.008 0.000 0.229 315 D C -0.790 175.358 176.300 -0.252 0.000 1.140 315 D CA 1.039 54.931 54.000 -0.180 0.000 0.862 315 D CB 0.680 41.345 40.800 -0.225 0.000 1.192 315 D HN 0.364 nan 8.370 nan 0.000 0.480 316 D N 1.587 121.848 120.400 -0.232 0.000 2.646 316 D HA 0.162 4.807 4.640 0.008 0.000 0.245 316 D C -0.349 175.880 176.300 -0.119 0.000 1.099 316 D CA -0.438 53.455 54.000 -0.179 0.000 0.849 316 D CB 0.701 41.457 40.800 -0.073 0.000 1.448 316 D HN 0.533 nan 8.370 nan 0.000 0.489 317 H N 0.772 119.838 119.070 -0.007 0.000 2.923 317 H HA 0.053 4.614 4.556 0.008 0.000 0.268 317 H C 1.915 177.244 175.328 0.002 0.000 1.148 317 H CA 0.122 56.168 56.048 -0.003 0.000 1.146 317 H CB 1.007 30.764 29.762 -0.009 0.000 1.607 317 H HN 0.373 nan 8.280 nan 0.000 0.566 318 S N 0.378 116.139 115.700 0.100 0.000 2.359 318 S HA -0.198 4.277 4.470 0.008 0.000 0.223 318 S C 2.137 176.773 174.600 0.060 0.000 1.039 318 S CA 1.554 59.791 58.200 0.062 0.000 1.042 318 S CB -0.913 62.307 63.200 0.034 0.000 0.915 318 S HN 0.152 nan 8.310 nan 0.000 0.439 319 V N 2.414 122.370 119.914 0.071 0.000 2.282 319 V HA -0.218 3.907 4.120 0.008 0.000 0.249 319 V C 2.861 178.988 176.094 0.054 0.000 1.057 319 V CA 2.446 64.791 62.300 0.074 0.000 1.032 319 V CB -1.219 30.685 31.823 0.135 0.000 0.645 319 V HN 0.452 nan 8.190 nan 0.000 0.447 320 E N 0.160 120.396 120.200 0.060 0.000 2.007 320 E HA -0.169 4.186 4.350 0.008 0.000 0.194 320 E C 2.194 178.794 176.600 0.000 0.000 0.999 320 E CA 1.536 57.943 56.400 0.010 0.000 0.811 320 E CB -0.794 28.889 29.700 -0.029 0.000 0.762 320 E HN 0.371 nan 8.360 nan 0.000 0.450 321 V N 1.183 121.107 119.914 0.017 0.000 2.324 321 V HA -0.340 3.785 4.120 0.008 0.000 0.250 321 V C 2.220 178.320 176.094 0.010 0.000 1.060 321 V CA 2.062 64.369 62.300 0.012 0.000 1.042 321 V CB -0.980 30.860 31.823 0.029 0.000 0.650 321 V HN 0.383 nan 8.190 nan 0.000 0.450 322 A N 0.580 123.410 122.820 0.017 0.000 1.930 322 A HA -0.191 4.134 4.320 0.008 0.000 0.217 322 A C 2.511 180.099 177.584 0.007 0.000 1.175 322 A CA 2.140 54.185 52.037 0.013 0.000 0.627 322 A CB -0.720 18.290 19.000 0.017 0.000 0.815 322 A HN 0.712 nan 8.150 nan 0.000 0.443 323 S N -0.013 115.689 115.700 0.003 0.000 2.447 323 S HA 0.003 4.478 4.470 0.008 0.000 0.233 323 S C 1.632 176.227 174.600 -0.008 0.000 1.006 323 S CA 1.091 59.288 58.200 -0.006 0.000 0.957 323 S CB -0.653 62.536 63.200 -0.018 0.000 0.773 323 S HN 0.458 nan 8.310 nan 0.000 0.507 324 L N 0.329 121.547 121.223 -0.009 0.000 2.549 324 L HA 0.087 4.432 4.340 0.008 0.000 0.229 324 L C 2.158 179.028 176.870 0.001 0.000 1.158 324 L CA 0.883 55.718 54.840 -0.008 0.000 0.842 324 L CB -0.391 41.662 42.059 -0.011 0.000 0.952 324 L HN 0.348 nan 8.230 nan 0.000 0.452 325 K N -0.691 119.711 120.400 0.003 0.000 2.393 325 K HA 0.080 4.405 4.320 0.008 0.000 0.193 325 K C 0.238 176.842 176.600 0.007 0.000 1.026 325 K CA 0.098 56.388 56.287 0.006 0.000 1.064 325 K CB 0.406 32.910 32.500 0.006 0.000 0.833 325 K HN -0.009 nan 8.250 nan 0.000 0.521 326 K N 1.282 121.687 120.400 0.008 0.000 2.183 326 K HA 0.172 4.497 4.320 0.008 0.000 0.274 326 K C 0.155 176.765 176.600 0.017 0.000 1.009 326 K CA -0.086 56.207 56.287 0.011 0.000 0.888 326 K CB 1.108 33.615 32.500 0.011 0.000 1.078 326 K HN 0.095 nan 8.250 nan 0.000 0.459 327 N N 0.111 118.821 118.700 0.017 0.000 2.272 327 N HA -0.119 4.626 4.740 0.008 0.000 0.185 327 N C -0.070 175.461 175.510 0.036 0.000 1.014 327 N CA 0.660 53.723 53.050 0.021 0.000 0.870 327 N CB 0.246 38.741 38.487 0.014 0.000 0.975 327 N HN 0.123 nan 8.380 nan 0.000 0.433 328 V N 0.206 120.144 119.914 0.040 0.000 2.569 328 V HA 0.215 4.340 4.120 0.008 0.000 0.301 328 V C -0.749 175.392 176.094 0.079 0.000 1.044 328 V CA -0.849 61.497 62.300 0.077 0.000 0.874 328 V CB 1.770 33.622 31.823 0.049 0.000 1.002 328 V HN -0.046 nan 8.190 nan 0.000 0.424 329 S N 5.216 120.979 115.700 0.104 0.000 2.474 329 S HA 0.503 4.978 4.470 0.008 0.000 0.321 329 S C 0.472 175.110 174.600 0.063 0.000 1.080 329 S CA -0.643 57.584 58.200 0.044 0.000 1.106 329 S CB 0.852 64.042 63.200 -0.017 0.000 0.984 329 S HN 0.665 nan 8.310 nan 0.000 0.464 330 L N 3.766 125.016 121.223 0.046 0.000 2.675 330 L HA 0.170 4.515 4.340 0.008 0.000 0.239 330 L C -0.268 176.548 176.870 -0.089 0.000 1.151 330 L CA 0.205 55.071 54.840 0.044 0.000 0.905 330 L CB -0.842 41.230 42.059 0.021 0.000 1.057 330 L HN 0.577 nan 8.230 nan 0.000 0.435 331 N N 0.162 118.779 118.700 -0.138 0.000 2.314 331 N HA 0.459 5.204 4.740 0.008 0.000 0.294 331 N C -0.276 175.098 175.510 -0.227 0.000 1.029 331 N CA -0.276 52.627 53.050 -0.246 0.000 0.845 331 N CB 1.737 40.109 38.487 -0.191 0.000 1.321 331 N HN 0.003 nan 8.380 nan 0.000 0.481 332 A N 1.461 124.110 122.820 -0.286 0.000 2.440 332 A HA 0.437 4.761 4.320 0.008 0.000 0.251 332 A C -0.369 177.108 177.584 -0.177 0.000 1.089 332 A CA -0.203 51.670 52.037 -0.273 0.000 0.779 332 A CB 0.251 18.867 19.000 -0.640 0.000 1.022 332 A HN 0.483 nan 8.150 nan 0.000 0.492 333 V N 4.414 124.260 119.914 -0.113 0.000 2.349 333 V HA 0.165 4.289 4.120 0.008 0.000 0.284 333 V C -0.125 175.925 176.094 -0.075 0.000 1.014 333 V CA -0.526 61.717 62.300 -0.093 0.000 0.826 333 V CB 1.441 33.204 31.823 -0.099 0.000 1.009 333 V HN 0.635 nan 8.190 nan 0.000 0.431 334 V N 7.011 126.876 119.914 -0.082 0.000 2.403 334 V HA 0.093 4.217 4.120 0.008 0.000 0.265 334 V C 1.375 177.396 176.094 -0.122 0.000 1.034 334 V CA 0.256 62.512 62.300 -0.074 0.000 1.036 334 V CB 0.729 32.509 31.823 -0.070 0.000 1.032 334 V HN 0.762 nan 8.190 nan 0.000 0.478 335 L N 4.146 125.298 121.223 -0.118 0.000 2.376 335 L HA 0.023 4.367 4.340 0.008 0.000 0.219 335 L C 1.307 178.067 176.870 -0.183 0.000 1.133 335 L CA 0.841 55.594 54.840 -0.145 0.000 0.816 335 L CB -0.439 41.550 42.059 -0.117 0.000 0.933 335 L HN 0.869 nan 8.230 nan 0.000 0.449 336 T N -2.927 111.524 114.554 -0.171 0.000 2.858 336 T HA 0.570 4.925 4.350 0.008 0.000 0.285 336 T C -0.714 173.911 174.700 -0.124 0.000 1.052 336 T CA -0.810 61.176 62.100 -0.190 0.000 1.009 336 T CB 2.709 71.465 68.868 -0.187 0.000 1.241 336 T HN 0.155 nan 8.240 nan 0.000 0.542 337 E N 0.224 120.362 120.200 -0.102 0.000 2.304 337 E HA 0.527 4.881 4.350 0.008 0.000 0.277 337 E C -0.963 175.630 176.600 -0.012 0.000 0.898 337 E CA -1.179 55.193 56.400 -0.046 0.000 0.764 337 E CB 2.348 32.027 29.700 -0.034 0.000 1.216 337 E HN 0.800 nan 8.360 nan 0.000 0.419 338 V N 0.709 120.636 119.914 0.022 0.000 2.904 338 V HA 0.362 4.486 4.120 0.008 0.000 0.305 338 V C 0.469 176.617 176.094 0.090 0.000 1.067 338 V CA -0.735 61.609 62.300 0.074 0.000 1.044 338 V CB 1.453 33.333 31.823 0.094 0.000 1.050 338 V HN 0.879 nan 8.190 nan 0.000 0.475 339 D N 2.439 122.921 120.400 0.136 0.000 2.525 339 D HA -0.044 4.601 4.640 0.008 0.000 0.235 339 D C 1.427 177.741 176.300 0.024 0.000 1.137 339 D CA 0.573 54.615 54.000 0.071 0.000 0.868 339 D CB 1.202 42.041 40.800 0.065 0.000 1.180 339 D HN 0.871 nan 8.370 nan 0.000 0.465 340 K N 3.692 124.088 120.400 -0.007 0.000 2.163 340 K HA -0.275 4.050 4.320 0.008 0.000 0.210 340 K C 1.577 178.144 176.600 -0.056 0.000 1.048 340 K CA 1.808 58.083 56.287 -0.019 0.000 0.928 340 K CB -0.389 32.097 32.500 -0.023 0.000 0.716 340 K HN 0.454 nan 8.250 nan 0.000 0.459 341 K N -0.104 120.210 120.400 -0.143 0.000 2.574 341 K HA -0.096 4.229 4.320 0.008 0.000 0.193 341 K C 0.850 177.280 176.600 -0.284 0.000 1.035 341 K CA 1.162 57.310 56.287 -0.231 0.000 0.982 341 K CB -0.044 32.264 32.500 -0.319 0.000 0.795 341 K HN 0.359 nan 8.250 nan 0.000 0.491 342 H N -0.361 118.711 119.070 0.002 0.000 2.827 342 H HA 0.295 4.856 4.556 0.008 0.000 0.269 342 H C 1.721 177.050 175.328 0.002 0.000 1.031 342 H CA 0.387 56.436 56.048 0.002 0.000 1.202 342 H CB 0.693 30.460 29.762 0.009 0.000 1.511 342 H HN 0.332 nan 8.280 nan 0.000 0.517 343 A N 1.090 123.964 122.820 0.090 0.000 2.139 343 A HA -0.059 4.266 4.320 0.008 0.000 0.221 343 A C 2.235 179.844 177.584 0.042 0.000 1.159 343 A CA 1.540 53.610 52.037 0.055 0.000 0.662 343 A CB -0.359 18.658 19.000 0.028 0.000 0.796 343 A HN 0.349 nan 8.150 nan 0.000 0.463 344 A N -1.605 121.242 122.820 0.044 0.000 2.348 344 A HA 0.495 4.820 4.320 0.008 0.000 0.224 344 A C 0.576 178.185 177.584 0.041 0.000 1.227 344 A CA -0.228 51.828 52.037 0.032 0.000 0.885 344 A CB -0.161 18.850 19.000 0.019 0.000 0.933 344 A HN 0.464 nan 8.150 nan 0.000 0.506 345 L N 2.345 123.608 121.223 0.066 0.000 2.331 345 L HA 0.391 4.735 4.340 0.008 0.000 0.278 345 L C -2.157 174.736 176.870 0.039 0.000 1.106 345 L CA -2.035 52.840 54.840 0.059 0.000 0.824 345 L CB 0.458 42.568 42.059 0.085 0.000 1.142 345 L HN 0.051 nan 8.230 nan 0.000 0.443 346 P HA 0.154 nan 4.420 nan 0.000 0.275 346 P C -0.894 176.430 177.300 0.039 0.000 1.228 346 P CA -0.370 62.748 63.100 0.030 0.000 0.786 346 P CB 0.859 32.577 31.700 0.030 0.000 0.927 347 S N 0.635 116.352 115.700 0.029 0.000 2.632 347 S HA 0.457 4.932 4.470 0.008 0.000 0.271 347 S C 0.102 174.723 174.600 0.034 0.000 1.260 347 S CA -0.151 58.066 58.200 0.028 0.000 1.010 347 S CB 0.450 63.654 63.200 0.006 0.000 0.965 347 S HN 0.479 nan 8.310 nan 0.000 0.534 348 T N 1.898 116.468 114.554 0.028 0.000 2.879 348 T HA 0.404 4.759 4.350 0.008 0.000 0.290 348 T C 0.030 174.707 174.700 -0.039 0.000 0.993 348 T CA -0.761 61.338 62.100 -0.001 0.000 0.975 348 T CB 1.361 70.222 68.868 -0.011 0.000 0.981 348 T HN 0.671 nan 8.240 nan 0.000 0.439 349 S N 3.381 119.060 115.700 -0.034 0.000 2.579 349 S HA 0.252 4.727 4.470 0.008 0.000 0.275 349 S C 1.574 176.133 174.600 -0.067 0.000 1.345 349 S CA -0.746 57.432 58.200 -0.038 0.000 1.031 349 S CB 0.218 63.400 63.200 -0.029 0.000 0.892 349 S HN 0.637 nan 8.310 nan 0.000 0.529 350 L N 0.926 122.094 121.223 -0.091 0.000 2.079 350 L HA -0.172 4.172 4.340 0.008 0.000 0.210 350 L C 3.021 179.794 176.870 -0.161 0.000 1.081 350 L CA 1.785 56.525 54.840 -0.167 0.000 0.752 350 L CB -0.766 41.034 42.059 -0.432 0.000 0.896 350 L HN 0.821 nan 8.230 nan 0.000 0.433 351 Q N 0.566 120.301 119.800 -0.108 0.000 2.096 351 Q HA -0.256 4.088 4.340 0.008 0.000 0.208 351 Q C 1.745 177.822 176.000 0.129 0.000 0.993 351 Q CA 2.227 58.058 55.803 0.048 0.000 0.862 351 Q CB -0.149 28.624 28.738 0.058 0.000 0.915 351 Q HN 0.433 nan 8.270 nan 0.000 0.416 352 D N -0.802 119.669 120.400 0.119 0.000 2.123 352 D HA -0.101 4.544 4.640 0.008 0.000 0.200 352 D C 1.789 178.075 176.300 -0.025 0.000 0.976 352 D CA 0.605 54.708 54.000 0.172 0.000 0.831 352 D CB -0.142 40.698 40.800 0.067 0.000 0.974 352 D HN 0.213 nan 8.370 nan 0.000 0.469 353 L N -0.402 120.727 121.223 -0.158 0.000 2.127 353 L HA -0.129 4.215 4.340 0.008 0.000 0.211 353 L C 1.559 178.182 176.870 -0.411 0.000 1.089 353 L CA 1.524 56.113 54.840 -0.418 0.000 0.757 353 L CB -0.293 41.419 42.059 -0.577 0.000 0.899 353 L HN -0.019 nan 8.230 nan 0.000 0.434 354 F N -3.644 116.151 119.950 -0.259 0.000 2.746 354 F HA 0.182 4.714 4.527 0.008 0.000 0.313 354 F C 1.937 177.473 175.800 -0.440 0.000 1.095 354 F CA -0.061 57.776 58.000 -0.271 0.000 1.224 354 F CB 0.058 38.904 39.000 -0.257 0.000 1.060 354 F HN 0.096 nan 8.300 nan 0.000 0.584 355 H N -2.186 116.833 119.070 -0.085 0.000 2.986 355 H HA 0.290 4.851 4.556 0.008 0.000 0.267 355 H C 0.806 175.804 175.328 -0.549 0.000 1.072 355 H CA 0.566 56.421 56.048 -0.321 0.000 1.202 355 H CB 0.539 30.018 29.762 -0.472 0.000 1.535 355 H HN 0.285 nan 8.280 nan 0.000 0.522 356 H N -1.279 117.835 119.070 0.073 0.000 3.794 356 H HA 0.299 4.860 4.556 0.008 0.000 0.258 356 H C 2.017 177.335 175.328 -0.016 0.000 1.120 356 H CA 0.599 56.665 56.048 0.029 0.000 1.166 356 H CB 0.362 30.138 29.762 0.024 0.000 1.517 356 H HN 0.185 nan 8.280 nan 0.000 0.615 357 A N 1.113 123.946 122.820 0.021 0.000 2.042 357 A HA -0.189 4.136 4.320 0.008 0.000 0.222 357 A C 1.538 179.113 177.584 -0.014 0.000 1.167 357 A CA 2.019 54.034 52.037 -0.035 0.000 0.649 357 A CB -0.196 18.727 19.000 -0.128 0.000 0.809 357 A HN 0.185 nan 8.150 nan 0.000 0.457 358 D N -1.535 118.853 120.400 -0.020 0.000 2.363 358 D HA 0.105 4.749 4.640 0.008 0.000 0.214 358 D C 1.303 177.609 176.300 0.011 0.000 1.093 358 D CA 0.985 54.972 54.000 -0.021 0.000 0.837 358 D CB 0.428 41.195 40.800 -0.054 0.000 0.948 358 D HN 0.596 nan 8.370 nan 0.000 0.507 359 S N -1.226 114.501 115.700 0.045 0.000 2.691 359 S HA 0.025 4.500 4.470 0.008 0.000 0.258 359 S C 0.446 175.079 174.600 0.055 0.000 1.078 359 S CA -0.469 57.764 58.200 0.055 0.000 1.000 359 S CB 0.953 64.204 63.200 0.084 0.000 0.942 359 S HN -0.036 nan 8.310 nan 0.000 0.521 360 D N 2.555 122.995 120.400 0.067 0.000 2.312 360 D HA 0.283 4.928 4.640 0.008 0.000 0.252 360 D C 1.023 177.348 176.300 0.042 0.000 1.150 360 D CA -0.179 53.847 54.000 0.045 0.000 0.870 360 D CB 1.177 42.004 40.800 0.044 0.000 1.153 360 D HN 0.158 nan 8.370 nan 0.000 0.457 361 K N 2.709 123.127 120.400 0.029 0.000 2.059 361 K HA -0.281 4.044 4.320 0.008 0.000 0.212 361 K C 1.174 177.798 176.600 0.040 0.000 1.050 361 K CA 1.542 57.847 56.287 0.029 0.000 0.927 361 K CB 0.142 32.653 32.500 0.018 0.000 0.714 361 K HN 0.394 nan 8.250 nan 0.000 0.447 362 E N 0.733 120.959 120.200 0.044 0.000 2.047 362 E HA -0.101 4.254 4.350 0.008 0.000 0.191 362 E C 1.931 178.595 176.600 0.107 0.000 0.987 362 E CA 1.155 57.591 56.400 0.060 0.000 0.799 362 E CB -0.140 29.591 29.700 0.052 0.000 0.752 362 E HN 0.316 nan 8.360 nan 0.000 0.449 363 L N 0.494 121.794 121.223 0.127 0.000 2.191 363 L HA -0.208 4.136 4.340 0.008 0.000 0.212 363 L C 2.253 179.260 176.870 0.228 0.000 1.103 363 L CA 1.100 56.068 54.840 0.214 0.000 0.769 363 L CB -0.367 41.755 42.059 0.106 0.000 0.908 363 L HN 0.203 nan 8.230 nan 0.000 0.438 364 Q N -0.331 119.544 119.800 0.125 0.000 2.230 364 Q HA -0.064 4.281 4.340 0.008 0.000 0.202 364 Q C 2.321 178.370 176.000 0.082 0.000 0.963 364 Q CA 1.154 57.012 55.803 0.093 0.000 0.866 364 Q CB -0.062 28.705 28.738 0.048 0.000 0.931 364 Q HN 0.541 nan 8.270 nan 0.000 0.452 365 A N 0.227 123.089 122.820 0.071 0.000 2.123 365 A HA -0.030 4.295 4.320 0.008 0.000 0.214 365 A C 0.813 178.398 177.584 0.001 0.000 1.152 365 A CA 0.447 52.502 52.037 0.030 0.000 0.728 365 A CB 0.270 19.281 19.000 0.018 0.000 0.814 365 A HN 0.117 nan 8.150 nan 0.000 0.464 366 Q N 0.056 119.864 119.800 0.014 0.000 2.226 366 Q HA 0.322 4.667 4.340 0.008 0.000 0.256 366 Q C -0.436 175.448 176.000 -0.192 0.000 0.962 366 Q CA -0.038 55.640 55.803 -0.207 0.000 0.887 366 Q CB 1.410 29.839 28.738 -0.515 0.000 1.282 366 Q HN 0.575 nan 8.270 nan 0.000 0.449 367 D N -1.443 118.755 120.400 -0.336 0.000 2.502 367 D HA 0.055 4.700 4.640 0.008 0.000 0.232 367 D C -0.421 175.762 176.300 -0.195 0.000 1.137 367 D CA 0.061 53.993 54.000 -0.113 0.000 0.827 367 D CB 0.683 41.455 40.800 -0.046 0.000 1.141 367 D HN 0.245 nan 8.370 nan 0.000 0.517 368 T N 0.815 115.036 114.554 -0.554 0.000 2.812 368 T HA 0.562 4.917 4.350 0.008 0.000 0.282 368 T C -1.097 173.204 174.700 -0.665 0.000 0.990 368 T CA -0.398 61.484 62.100 -0.363 0.000 0.960 368 T CB 1.030 69.776 68.868 -0.202 0.000 0.948 368 T HN -0.096 nan 8.240 nan 0.000 0.438 369 F N 0.888 120.813 119.950 -0.041 0.000 2.620 369 F HA 0.679 5.211 4.527 0.008 0.000 0.320 369 F C 0.235 175.974 175.800 -0.101 0.000 1.069 369 F CA -1.398 56.561 58.000 -0.068 0.000 0.953 369 F CB 1.728 40.678 39.000 -0.084 0.000 1.322 369 F HN 0.257 nan 8.300 nan 0.000 0.479 370 R N 0.515 121.084 120.500 0.115 0.000 2.562 370 R HA 0.740 5.085 4.340 0.008 0.000 0.298 370 R C -1.182 175.144 176.300 0.043 0.000 0.961 370 R CA -0.139 55.980 56.100 0.032 0.000 0.881 370 R CB 1.915 32.217 30.300 0.003 0.000 1.159 370 R HN 0.878 nan 8.270 nan 0.000 0.450 371 T N 1.919 116.490 114.554 0.029 0.000 2.816 371 T HA 0.405 4.760 4.350 0.008 0.000 0.299 371 T C -1.746 172.934 174.700 -0.034 0.000 1.230 371 T CA -0.599 61.520 62.100 0.032 0.000 1.007 371 T CB 1.844 70.764 68.868 0.086 0.000 1.289 371 T HN 0.554 nan 8.240 nan 0.000 0.508 372 Q N 0.917 120.702 119.800 -0.025 0.000 2.375 372 Q HA 0.823 5.167 4.340 0.008 0.000 0.271 372 Q C -1.207 174.790 176.000 -0.006 0.000 1.074 372 Q CA -0.547 55.167 55.803 -0.148 0.000 0.808 372 Q CB 2.004 30.701 28.738 -0.068 0.000 1.327 372 Q HN 0.646 nan 8.270 nan 0.000 0.441 373 F N -1.464 118.551 119.950 0.108 0.000 2.926 373 F HA 0.690 5.222 4.527 0.008 0.000 0.321 373 F C -1.887 174.028 175.800 0.193 0.000 1.168 373 F CA -1.695 56.363 58.000 0.096 0.000 0.890 373 F CB 0.751 39.702 39.000 -0.081 0.000 1.357 373 F HN 0.461 nan 8.300 nan 0.000 0.468 374 Y N -0.332 120.211 120.300 0.404 0.000 2.391 374 Y HA 0.793 5.348 4.550 0.008 0.000 0.341 374 Y C -1.360 174.615 175.900 0.126 0.000 0.965 374 Y CA -2.044 56.097 58.100 0.068 0.000 1.067 374 Y CB 1.161 39.431 38.460 -0.317 0.000 1.199 374 Y HN 0.567 nan 8.280 nan 0.000 0.450 375 V N 4.125 124.136 119.914 0.162 0.000 2.470 375 V HA 0.077 4.202 4.120 0.008 0.000 0.276 375 V C 1.041 177.209 176.094 0.123 0.000 1.040 375 V CA 0.712 63.036 62.300 0.041 0.000 1.008 375 V CB 0.691 32.452 31.823 -0.103 0.000 0.990 375 V HN 1.125 nan 8.190 nan 0.000 0.477 376 T N 1.770 116.377 114.554 0.089 0.000 2.939 376 T HA 0.126 4.480 4.350 0.008 0.000 0.254 376 T C 0.595 175.363 174.700 0.114 0.000 1.041 376 T CA 0.337 62.520 62.100 0.137 0.000 1.142 376 T CB 0.334 69.261 68.868 0.098 0.000 0.874 376 T HN 0.511 nan 8.240 nan 0.000 0.452 377 K N -0.038 120.424 120.400 0.103 0.000 2.527 377 K HA 0.625 4.950 4.320 0.008 0.000 0.260 377 K C -1.981 174.728 176.600 0.182 0.000 0.937 377 K CA -0.987 55.377 56.287 0.128 0.000 0.826 377 K CB 2.159 34.712 32.500 0.088 0.000 1.359 377 K HN 0.228 nan 8.250 nan 0.000 0.434 378 I N 2.515 123.224 120.570 0.231 0.000 2.474 378 I HA 0.344 4.519 4.170 0.008 0.000 0.294 378 I C -0.557 175.671 176.117 0.186 0.000 1.005 378 I CA -0.718 60.743 61.300 0.269 0.000 1.113 378 I CB 2.075 40.332 38.000 0.428 0.000 1.289 378 I HN 0.575 nan 8.210 nan 0.000 0.436 379 E N 6.762 126.996 120.200 0.056 0.000 2.288 379 E HA 0.421 4.776 4.350 0.008 0.000 0.268 379 E C -2.491 174.095 176.600 -0.022 0.000 0.885 379 E CA -1.871 54.561 56.400 0.054 0.000 0.767 379 E CB 2.477 32.191 29.700 0.024 0.000 1.220 379 E HN 0.306 nan 8.360 nan 0.000 0.427 380 P HA 0.021 nan 4.420 nan 0.000 0.272 380 P C 0.157 177.611 177.300 0.256 0.000 1.240 380 P CA -0.053 63.142 63.100 0.157 0.000 0.791 380 P CB 1.012 32.797 31.700 0.141 0.000 0.978 381 S N -0.477 115.325 115.700 0.170 0.000 2.359 381 S HA -0.153 4.322 4.470 0.008 0.000 0.224 381 S C 0.823 175.501 174.600 0.130 0.000 1.035 381 S CA 1.381 59.676 58.200 0.158 0.000 1.018 381 S CB -0.859 62.397 63.200 0.093 0.000 0.876 381 S HN 0.674 nan 8.310 nan 0.000 0.448 382 D N 1.487 121.935 120.400 0.080 0.000 2.346 382 D HA 0.119 4.764 4.640 0.008 0.000 0.260 382 D C 0.934 177.162 176.300 -0.119 0.000 1.252 382 D CA -0.048 53.942 54.000 -0.017 0.000 0.895 382 D CB 0.773 41.569 40.800 -0.006 0.000 1.097 382 D HN -0.087 nan 8.370 nan 0.000 0.489 383 V N 4.845 124.541 119.914 -0.362 0.000 2.546 383 V HA -0.254 3.871 4.120 0.008 0.000 0.254 383 V C 2.215 177.893 176.094 -0.695 0.000 1.076 383 V CA 1.613 63.331 62.300 -0.971 0.000 1.087 383 V CB -0.537 30.716 31.823 -0.950 0.000 0.674 383 V HN 0.617 nan 8.190 nan 0.000 0.470 384 K N -0.235 119.913 120.400 -0.420 0.000 2.362 384 K HA -0.091 4.234 4.320 0.008 0.000 0.200 384 K C 1.590 177.981 176.600 -0.348 0.000 1.046 384 K CA 0.668 56.678 56.287 -0.461 0.000 0.952 384 K CB -0.005 32.161 32.500 -0.556 0.000 0.753 384 K HN 0.421 nan 8.250 nan 0.000 0.466 385 E N -0.812 119.327 120.200 -0.102 0.000 2.463 385 E HA -0.038 4.317 4.350 0.008 0.000 0.193 385 E C 0.871 177.584 176.600 0.188 0.000 1.041 385 E CA 0.102 56.543 56.400 0.069 0.000 0.879 385 E CB 0.136 29.902 29.700 0.109 0.000 0.997 385 E HN 0.324 nan 8.360 nan 0.000 0.478 386 W N 0.932 122.182 121.300 -0.082 0.000 2.374 386 W HA -0.060 4.604 4.660 0.008 0.000 0.288 386 W C 0.731 177.197 176.519 -0.089 0.000 1.218 386 W CA 0.421 57.746 57.345 -0.032 0.000 1.245 386 W CB -0.173 29.303 29.460 0.025 0.000 1.126 386 W HN -0.269 nan 8.180 nan 0.000 0.545 387 V N 2.520 122.442 119.914 0.014 0.000 2.357 387 V HA 0.268 4.392 4.120 0.008 0.000 0.284 387 V C 0.250 176.290 176.094 -0.090 0.000 1.018 387 V CA -1.095 61.078 62.300 -0.211 0.000 0.841 387 V CB 1.034 32.624 31.823 -0.387 0.000 0.991 387 V HN -0.275 nan 8.190 nan 0.000 0.437 388 K N 2.533 122.881 120.400 -0.087 0.000 2.238 388 K HA 0.632 4.956 4.320 0.008 0.000 0.239 388 K C 0.289 176.879 176.600 -0.016 0.000 0.987 388 K CA -0.524 55.743 56.287 -0.033 0.000 0.857 388 K CB 2.390 34.864 32.500 -0.043 0.000 1.154 388 K HN 0.767 nan 8.250 nan 0.000 0.439 389 G N 0.674 109.483 108.800 0.016 0.000 2.372 389 G HA2 0.285 4.250 3.960 0.008 0.000 0.283 389 G HA3 0.285 4.250 3.960 0.008 0.000 0.283 389 G C -1.386 173.579 174.900 0.108 0.000 1.177 389 G CA 0.012 45.135 45.100 0.038 0.000 0.842 389 G HN 0.404 nan 8.290 nan 0.000 0.503 390 Y N 1.741 122.016 120.300 -0.040 0.000 2.376 390 Y HA 0.396 4.950 4.550 0.008 0.000 0.340 390 Y C -0.757 175.131 175.900 -0.020 0.000 0.965 390 Y CA -1.682 56.398 58.100 -0.033 0.000 1.078 390 Y CB 2.282 40.723 38.460 -0.032 0.000 1.193 390 Y HN 0.456 nan 8.280 nan 0.000 0.452 391 D N 5.935 125.991 120.400 -0.574 0.000 2.467 391 D HA 0.204 4.848 4.640 0.008 0.000 0.220 391 D C 0.555 176.366 176.300 -0.816 0.000 1.103 391 D CA -0.159 53.543 54.000 -0.497 0.000 0.886 391 D CB 0.712 41.348 40.800 -0.272 0.000 1.025 391 D HN 0.809 nan 8.370 nan 0.000 0.514 392 R N 2.188 122.304 120.500 -0.640 0.000 2.303 392 R HA -0.093 4.251 4.340 0.008 0.000 0.225 392 R C 1.481 177.648 176.300 -0.221 0.000 1.114 392 R CA 0.968 56.810 56.100 -0.431 0.000 1.007 392 R CB 0.465 30.692 30.300 -0.121 0.000 0.861 392 R HN 0.354 nan 8.270 nan 0.000 0.471 393 K N -0.632 119.649 120.400 -0.199 0.000 2.168 393 K HA -0.001 4.324 4.320 0.008 0.000 0.201 393 K C 1.929 178.471 176.600 -0.097 0.000 1.049 393 K CA 1.443 57.665 56.287 -0.108 0.000 0.974 393 K CB 0.282 32.733 32.500 -0.082 0.000 0.792 393 K HN 0.171 nan 8.250 nan 0.000 0.463 394 T N -1.031 113.445 114.554 -0.130 0.000 3.081 394 T HA 0.086 4.441 4.350 0.008 0.000 0.250 394 T C 0.281 174.942 174.700 -0.065 0.000 1.100 394 T CA -0.188 61.862 62.100 -0.084 0.000 1.038 394 T CB 0.047 68.868 68.868 -0.078 0.000 0.962 394 T HN -0.054 nan 8.240 nan 0.000 0.516 395 K N 0.987 121.315 120.400 -0.120 0.000 3.150 395 K HA -0.126 4.199 4.320 0.008 0.000 0.267 395 K C -0.689 175.986 176.600 0.124 0.000 1.028 395 K CA 0.826 57.133 56.287 0.033 0.000 0.753 395 K CB -2.032 30.530 32.500 0.102 0.000 1.288 395 K HN 0.615 nan 8.250 nan 0.000 0.473 396 K N 0.173 120.581 120.400 0.013 0.000 2.426 396 K HA 0.447 4.772 4.320 0.008 0.000 0.251 396 K C 0.138 176.824 176.600 0.142 0.000 0.941 396 K CA -0.601 55.737 56.287 0.085 0.000 0.808 396 K CB 2.040 34.547 32.500 0.011 0.000 1.265 396 K HN 0.215 nan 8.250 nan 0.000 0.432 397 S N -0.024 115.772 115.700 0.161 0.000 2.739 397 S HA 0.784 5.258 4.470 0.008 0.000 0.306 397 S C -0.513 174.116 174.600 0.048 0.000 1.115 397 S CA -0.660 57.625 58.200 0.142 0.000 0.985 397 S CB 1.533 64.775 63.200 0.071 0.000 1.133 397 S HN 0.633 nan 8.310 nan 0.000 0.541 398 S N -0.408 115.309 115.700 0.028 0.000 2.578 398 S HA 0.558 5.033 4.470 0.008 0.000 0.272 398 S C -0.656 173.947 174.600 0.003 0.000 1.145 398 S CA -0.853 57.351 58.200 0.007 0.000 0.835 398 S CB 0.864 64.062 63.200 -0.003 0.000 1.104 398 S HN 1.017 nan 8.310 nan 0.000 0.458 399 S N 0.046 115.744 115.700 -0.003 0.000 2.562 399 S HA 0.360 4.835 4.470 0.008 0.000 0.281 399 S C 0.426 174.998 174.600 -0.046 0.000 1.333 399 S CA -0.710 57.492 58.200 0.002 0.000 1.052 399 S CB -0.348 62.844 63.200 -0.013 0.000 0.884 399 S HN 0.622 nan 8.310 nan 0.000 0.506 400 L N 4.437 125.632 121.223 -0.046 0.000 2.685 400 L HA 0.283 4.628 4.340 0.008 0.000 0.233 400 L C 1.968 178.618 176.870 -0.367 0.000 1.173 400 L CA -0.013 54.768 54.840 -0.098 0.000 0.961 400 L CB -0.248 41.838 42.059 0.045 0.000 1.217 400 L HN 0.710 nan 8.230 nan 0.000 0.478 401 K N 0.910 120.957 120.400 -0.588 0.000 2.439 401 K HA -0.027 4.297 4.320 0.008 0.000 0.197 401 K C 1.641 178.055 176.600 -0.310 0.000 1.041 401 K CA 0.822 56.671 56.287 -0.730 0.000 0.970 401 K CB 0.163 32.354 32.500 -0.516 0.000 0.773 401 K HN 0.385 nan 8.250 nan 0.000 0.479 402 G N -0.385 108.293 108.800 -0.204 0.000 3.159 402 G HA2 0.449 4.414 3.960 0.008 0.000 0.232 402 G HA3 0.449 4.414 3.960 0.008 0.000 0.232 402 G C -0.267 174.579 174.900 -0.091 0.000 1.116 402 G CA 0.317 45.346 45.100 -0.118 0.000 0.767 402 G HN 0.407 nan 8.290 nan 0.000 0.547 403 A N -0.461 122.298 122.820 -0.102 0.000 6.255 403 A HA 0.068 4.393 4.320 0.008 0.000 0.294 403 A C 1.858 179.417 177.584 -0.041 0.000 2.225 403 A CA 0.714 52.715 52.037 -0.060 0.000 0.644 403 A CB -1.645 17.328 19.000 -0.044 0.000 1.463 403 A HN 1.625 nan 8.150 nan 0.000 0.376 404 S N -0.849 114.835 115.700 -0.026 0.000 2.478 404 S HA -0.072 4.403 4.470 0.008 0.000 0.256 404 S C 1.811 176.399 174.600 -0.021 0.000 1.003 404 S CA 2.239 60.428 58.200 -0.018 0.000 0.976 404 S CB -1.101 62.091 63.200 -0.013 0.000 0.751 404 S HN 2.486 nan 8.310 nan 0.000 0.513 405 G N 0.836 109.620 108.800 -0.027 0.000 3.135 405 G HA2 0.092 4.057 3.960 0.008 0.000 0.208 405 G HA3 0.092 4.057 3.960 0.008 0.000 0.208 405 G C 0.923 175.806 174.900 -0.028 0.000 1.212 405 G CA -0.080 45.003 45.100 -0.027 0.000 0.928 405 G HN 0.467 nan 8.290 nan 0.000 0.500 406 K N -0.157 120.228 120.400 -0.025 0.000 2.438 406 K HA 0.322 4.647 4.320 0.008 0.000 0.206 406 K C 1.136 177.724 176.600 -0.021 0.000 1.081 406 K CA 0.354 56.628 56.287 -0.022 0.000 1.053 406 K CB 1.284 33.774 32.500 -0.015 0.000 0.908 406 K HN 0.448 nan 8.250 nan 0.000 0.556 407 G N 1.709 110.497 108.800 -0.020 0.000 2.500 407 G HA2 -0.188 3.776 3.960 0.008 0.000 0.209 407 G HA3 -0.188 3.776 3.960 0.008 0.000 0.209 407 G C -1.339 173.566 174.900 0.008 0.000 1.283 407 G CA -0.791 44.297 45.100 -0.020 0.000 0.960 407 G HN 0.094 nan 8.290 nan 0.000 0.528 408 D N 1.160 121.577 120.400 0.029 0.000 2.449 408 D HA 0.198 4.843 4.640 0.008 0.000 0.236 408 D C 0.504 176.840 176.300 0.059 0.000 1.149 408 D CA 0.238 54.271 54.000 0.054 0.000 0.878 408 D CB 0.220 41.074 40.800 0.090 0.000 1.198 408 D HN 0.369 nan 8.370 nan 0.000 0.446 409 N N 1.201 119.914 118.700 0.022 0.000 2.472 409 N HA 0.425 5.170 4.740 0.008 0.000 0.277 409 N C 0.038 175.523 175.510 -0.042 0.000 1.081 409 N CA -0.238 52.796 53.050 -0.026 0.000 0.973 409 N CB 1.227 39.676 38.487 -0.063 0.000 1.105 409 N HN 0.401 nan 8.380 nan 0.000 0.470 410 I N -2.495 118.019 120.570 -0.093 0.000 3.006 410 I HA 0.539 4.714 4.170 0.008 0.000 0.306 410 I C -1.187 174.828 176.117 -0.170 0.000 1.250 410 I CA -1.059 60.184 61.300 -0.095 0.000 0.996 410 I CB 1.499 39.451 38.000 -0.080 0.000 1.261 410 I HN 0.074 nan 8.210 nan 0.000 0.442 411 F N 2.102 122.039 119.950 -0.022 0.000 2.410 411 F HA 0.409 4.941 4.527 0.008 0.000 0.348 411 F C 0.738 176.423 175.800 -0.192 0.000 1.106 411 F CA 0.205 58.189 58.000 -0.027 0.000 1.163 411 F CB 1.245 40.301 39.000 0.093 0.000 1.129 411 F HN 0.541 nan 8.300 nan 0.000 0.516 412 Q N 3.958 123.691 119.800 -0.112 0.000 3.075 412 Q HA 0.347 4.692 4.340 0.008 0.000 0.318 412 Q C -1.625 174.162 176.000 -0.355 0.000 0.907 412 Q CA -0.249 55.224 55.803 -0.550 0.000 0.882 412 Q CB 1.086 29.403 28.738 -0.702 0.000 1.386 412 Q HN 0.472 nan 8.270 nan 0.000 0.408 413 V N 1.798 121.567 119.914 -0.243 0.000 2.539 413 V HA 0.328 4.453 4.120 0.008 0.000 0.292 413 V C -0.209 175.649 176.094 -0.394 0.000 1.045 413 V CA -0.507 61.501 62.300 -0.486 0.000 0.945 413 V CB 1.728 33.019 31.823 -0.888 0.000 0.993 413 V HN 0.513 nan 8.190 nan 0.000 0.464 414 Q N 3.654 123.223 119.800 -0.384 0.000 2.339 414 Q HA 0.481 4.826 4.340 0.008 0.000 0.268 414 Q C -1.589 174.266 176.000 -0.241 0.000 1.027 414 Q CA -0.371 55.283 55.803 -0.249 0.000 0.759 414 Q CB 1.085 29.775 28.738 -0.081 0.000 1.244 414 Q HN 0.690 nan 8.270 nan 0.000 0.464 415 F N 3.225 123.095 119.950 -0.135 0.000 2.404 415 F HA 0.307 4.839 4.527 0.008 0.000 0.345 415 F C -0.193 175.510 175.800 -0.161 0.000 1.110 415 F CA -1.059 56.856 58.000 -0.142 0.000 1.130 415 F CB 1.008 39.904 39.000 -0.173 0.000 1.129 415 F HN 0.391 nan 8.300 nan 0.000 0.500 416 L N 5.688 126.964 121.223 0.088 0.000 2.287 416 L HA 0.341 4.685 4.340 0.008 0.000 0.280 416 L C 0.021 176.819 176.870 -0.120 0.000 1.055 416 L CA -0.399 54.415 54.840 -0.044 0.000 0.863 416 L CB 0.712 42.758 42.059 -0.022 0.000 1.245 416 L HN 0.391 nan 8.230 nan 0.000 0.432 417 V N 1.372 121.130 119.914 -0.261 0.000 3.302 417 V HA 0.799 4.923 4.120 0.008 0.000 0.316 417 V C -0.246 175.653 176.094 -0.325 0.000 1.111 417 V CA -0.735 61.339 62.300 -0.376 0.000 1.029 417 V CB 2.026 33.367 31.823 -0.803 0.000 1.170 417 V HN 0.708 nan 8.190 nan 0.000 0.452 418 K N -0.098 120.017 120.400 -0.475 0.000 2.625 418 K HA 0.509 4.834 4.320 0.008 0.000 0.284 418 K C -2.095 174.201 176.600 -0.507 0.000 0.984 418 K CA -0.209 55.824 56.287 -0.425 0.000 0.865 418 K CB 2.058 34.289 32.500 -0.448 0.000 1.468 418 K HN 1.173 nan 8.250 nan 0.000 0.407 419 D N 0.509 120.822 120.400 -0.146 0.000 2.895 419 D HA 0.346 4.991 4.640 0.008 0.000 0.320 419 D C 0.459 176.858 176.300 0.166 0.000 1.249 419 D CA -0.150 53.904 54.000 0.090 0.000 0.997 419 D CB 0.470 41.314 40.800 0.073 0.000 1.430 419 D HN 0.433 nan 8.370 nan 0.000 0.558 420 A N -0.012 122.887 122.820 0.131 0.000 1.933 420 A HA -0.085 4.240 4.320 0.008 0.000 0.218 420 A C 1.984 179.568 177.584 -0.000 0.000 1.175 420 A CA 2.715 54.787 52.037 0.058 0.000 0.628 420 A CB -1.136 17.843 19.000 -0.036 0.000 0.814 420 A HN 0.685 nan 8.150 nan 0.000 0.444 421 S N -0.839 114.847 115.700 -0.022 0.000 2.515 421 S HA -0.051 4.424 4.470 0.008 0.000 0.231 421 S C 1.251 175.835 174.600 -0.026 0.000 0.987 421 S CA 1.518 59.692 58.200 -0.044 0.000 0.936 421 S CB -0.654 62.519 63.200 -0.046 0.000 0.766 421 S HN 0.812 nan 8.310 nan 0.000 0.528 422 T N -2.965 111.590 114.554 0.001 0.000 3.231 422 T HA 0.345 4.699 4.350 0.008 0.000 0.292 422 T C 1.105 175.862 174.700 0.094 0.000 1.001 422 T CA -0.151 61.978 62.100 0.049 0.000 0.920 422 T CB 0.312 69.216 68.868 0.061 0.000 1.140 422 T HN 0.144 nan 8.240 nan 0.000 0.525 423 Q N 1.633 121.489 119.800 0.093 0.000 2.112 423 Q HA 0.021 4.366 4.340 0.008 0.000 0.206 423 Q C 1.747 177.812 176.000 0.110 0.000 0.987 423 Q CA 1.793 57.679 55.803 0.139 0.000 0.858 423 Q CB -0.677 28.140 28.738 0.132 0.000 0.905 423 Q HN 0.697 nan 8.270 nan 0.000 0.420 424 L N 0.427 121.691 121.223 0.069 0.000 2.375 424 L HA 0.051 4.396 4.340 0.008 0.000 0.215 424 L C 0.657 177.555 176.870 0.047 0.000 1.108 424 L CA 0.058 54.931 54.840 0.054 0.000 0.830 424 L CB -0.659 41.422 42.059 0.036 0.000 0.959 424 L HN 0.278 nan 8.230 nan 0.000 0.457 425 N N -0.325 118.406 118.700 0.052 0.000 2.326 425 N HA -0.146 4.598 4.740 0.008 0.000 0.239 425 N C 0.156 175.689 175.510 0.037 0.000 1.301 425 N CA 0.008 53.083 53.050 0.041 0.000 0.909 425 N CB 0.003 38.523 38.487 0.054 0.000 1.156 425 N HN -0.002 nan 8.380 nan 0.000 0.462 426 N N -0.196 118.511 118.700 0.012 0.000 2.466 426 N HA 0.035 4.780 4.740 0.008 0.000 0.251 426 N C -1.046 174.434 175.510 -0.051 0.000 1.164 426 N CA -0.309 52.736 53.050 -0.009 0.000 0.888 426 N CB -0.306 38.174 38.487 -0.012 0.000 1.177 426 N HN 0.421 nan 8.380 nan 0.000 0.498 427 N N -0.377 118.281 118.700 -0.070 0.000 2.328 427 N HA 0.250 4.995 4.740 0.008 0.000 0.299 427 N C -1.051 174.268 175.510 -0.319 0.000 1.179 427 N CA -0.213 52.682 53.050 -0.257 0.000 0.793 427 N CB 2.060 40.305 38.487 -0.405 0.000 1.366 427 N HN -0.070 nan 8.380 nan 0.000 0.493 428 T N 0.472 114.703 114.554 -0.537 0.000 2.916 428 T HA 0.601 4.956 4.350 0.008 0.000 0.298 428 T C -1.654 172.610 174.700 -0.726 0.000 1.031 428 T CA -0.429 61.424 62.100 -0.413 0.000 0.993 428 T CB 0.234 68.975 68.868 -0.212 0.000 1.045 428 T HN 0.252 nan 8.240 nan 0.000 0.454 429 Y N 2.225 122.251 120.300 -0.456 0.000 2.409 429 Y HA 0.590 5.145 4.550 0.008 0.000 0.339 429 Y C 0.903 176.517 175.900 -0.477 0.000 1.033 429 Y CA -1.242 56.442 58.100 -0.694 0.000 1.094 429 Y CB 1.161 38.696 38.460 -1.542 0.000 1.210 429 Y HN 0.389 nan 8.280 nan 0.000 0.456 430 R N 1.816 122.246 120.500 -0.116 0.000 2.298 430 R HA 0.553 4.898 4.340 0.008 0.000 0.310 430 R C -1.292 175.103 176.300 0.160 0.000 1.068 430 R CA -0.495 55.620 56.100 0.026 0.000 0.957 430 R CB 0.775 31.127 30.300 0.086 0.000 1.003 430 R HN 0.411 nan 8.270 nan 0.000 0.454 431 V N 5.896 125.832 119.914 0.037 0.000 2.483 431 V HA 0.339 4.464 4.120 0.008 0.000 0.297 431 V C -0.055 176.023 176.094 -0.028 0.000 1.027 431 V CA -0.783 61.553 62.300 0.059 0.000 0.855 431 V CB 1.735 33.487 31.823 -0.118 0.000 0.995 431 V HN 0.588 nan 8.190 nan 0.000 0.424 432 L N 4.690 125.853 121.223 -0.100 0.000 2.399 432 L HA 0.619 4.964 4.340 0.008 0.000 0.265 432 L C -0.460 176.281 176.870 -0.215 0.000 1.089 432 L CA -0.681 53.993 54.840 -0.276 0.000 0.802 432 L CB 1.327 43.008 42.059 -0.631 0.000 1.180 432 L HN 0.476 nan 8.230 nan 0.000 0.454 433 L N 2.172 123.300 121.223 -0.158 0.000 2.502 433 L HA 0.382 4.727 4.340 0.008 0.000 0.249 433 L C -1.471 175.511 176.870 0.187 0.000 1.446 433 L CA 0.013 54.777 54.840 -0.128 0.000 0.887 433 L CB 0.144 41.944 42.059 -0.432 0.000 1.126 433 L HN 0.243 nan 8.230 nan 0.000 0.509 434 Y N 0.910 121.126 120.300 -0.139 0.000 2.491 434 Y HA 0.347 4.902 4.550 0.008 0.000 0.334 434 Y C 1.574 177.434 175.900 -0.068 0.000 0.969 434 Y CA -0.930 57.102 58.100 -0.113 0.000 1.241 434 Y CB 1.135 39.501 38.460 -0.155 0.000 1.105 434 Y HN 0.533 nan 8.280 nan 0.000 0.503 435 T N -1.781 112.843 114.554 0.116 0.000 3.272 435 T HA -0.074 4.281 4.350 0.008 0.000 0.250 435 T C 1.424 176.150 174.700 0.043 0.000 1.082 435 T CA -0.110 62.056 62.100 0.110 0.000 0.968 435 T CB 0.075 69.076 68.868 0.221 0.000 1.015 435 T HN 0.588 nan 8.240 nan 0.000 0.563 436 Q N 1.614 121.375 119.800 -0.066 0.000 2.291 436 Q HA -0.151 4.194 4.340 0.008 0.000 0.206 436 Q C 0.341 176.342 176.000 0.003 0.000 0.976 436 Q CA 1.532 57.254 55.803 -0.135 0.000 0.875 436 Q CB -0.332 28.075 28.738 -0.552 0.000 0.927 436 Q HN 0.519 nan 8.270 nan 0.000 0.450 437 D N -0.444 119.970 120.400 0.024 0.000 2.395 437 D HA 0.245 4.889 4.640 0.008 0.000 0.213 437 D C 0.779 177.117 176.300 0.063 0.000 1.110 437 D CA 0.690 54.723 54.000 0.054 0.000 0.835 437 D CB 1.021 41.851 40.800 0.050 0.000 0.965 437 D HN 0.470 nan 8.370 nan 0.000 0.505 438 G N 0.952 109.795 108.800 0.071 0.000 2.213 438 G HA2 -0.240 3.725 3.960 0.008 0.000 0.226 438 G HA3 -0.240 3.725 3.960 0.008 0.000 0.226 438 G C 0.278 175.230 174.900 0.086 0.000 0.992 438 G CA -0.399 44.751 45.100 0.083 0.000 0.632 438 G HN 0.311 nan 8.290 nan 0.000 0.511 439 L N 1.199 122.468 121.223 0.076 0.000 2.433 439 L HA 0.444 4.789 4.340 0.008 0.000 0.275 439 L C 1.734 178.649 176.870 0.074 0.000 1.128 439 L CA 1.003 55.887 54.840 0.073 0.000 0.875 439 L CB 0.474 42.567 42.059 0.058 0.000 1.171 439 L HN 1.080 nan 8.230 nan 0.000 0.463 440 G N 2.501 111.352 108.800 0.086 0.000 2.148 440 G HA2 -0.350 3.614 3.960 0.008 0.000 0.254 440 G HA3 -0.350 3.614 3.960 0.008 0.000 0.254 440 G C 1.081 176.049 174.900 0.114 0.000 0.981 440 G CA 0.524 45.675 45.100 0.086 0.000 0.670 440 G HN 0.833 nan 8.290 nan 0.000 0.528 441 A N 0.371 123.276 122.820 0.141 0.000 1.958 441 A HA -0.113 4.212 4.320 0.008 0.000 0.221 441 A C 1.854 179.562 177.584 0.207 0.000 1.178 441 A CA 2.049 54.207 52.037 0.200 0.000 0.642 441 A CB -0.278 18.827 19.000 0.175 0.000 0.816 441 A HN 0.537 nan 8.150 nan 0.000 0.453 442 N N -1.465 117.328 118.700 0.155 0.000 2.279 442 N HA 0.128 4.872 4.740 0.008 0.000 0.226 442 N C 0.643 176.205 175.510 0.087 0.000 1.126 442 N CA -0.106 53.024 53.050 0.133 0.000 0.846 442 N CB -0.025 38.521 38.487 0.098 0.000 1.050 442 N HN 0.516 nan 8.380 nan 0.000 0.502 443 F N 0.877 120.757 119.950 -0.117 0.000 2.069 443 F HA -0.106 4.426 4.527 0.008 0.000 0.298 443 F C 1.260 176.868 175.800 -0.321 0.000 1.113 443 F CA 1.587 59.419 58.000 -0.280 0.000 1.214 443 F CB -0.143 38.557 39.000 -0.501 0.000 0.978 443 F HN -0.062 nan 8.300 nan 0.000 0.474 444 F N 0.646 120.623 119.950 0.044 0.000 2.811 444 F HA 0.085 4.617 4.527 0.008 0.000 0.301 444 F C 0.968 176.768 175.800 -0.000 0.000 1.151 444 F CA 0.375 58.377 58.000 0.002 0.000 1.412 444 F CB -0.531 38.504 39.000 0.060 0.000 1.113 444 F HN 0.031 nan 8.300 nan 0.000 0.579 445 N N -0.139 118.639 118.700 0.130 0.000 2.753 445 N HA -0.177 4.567 4.740 0.008 0.000 0.251 445 N C -0.877 174.735 175.510 0.170 0.000 1.097 445 N CA 0.706 53.822 53.050 0.110 0.000 0.786 445 N CB -1.503 37.019 38.487 0.057 0.000 1.137 445 N HN 0.099 nan 8.380 nan 0.000 0.566 446 V N 1.140 121.213 119.914 0.265 0.000 2.380 446 V HA 0.181 4.306 4.120 0.008 0.000 0.286 446 V C 0.372 176.699 176.094 0.387 0.000 1.015 446 V CA -1.031 61.439 62.300 0.284 0.000 0.834 446 V CB 2.042 34.049 31.823 0.306 0.000 1.009 446 V HN -0.067 nan 8.190 nan 0.000 0.428 447 K N 3.196 123.759 120.400 0.272 0.000 2.484 447 K HA 0.278 4.603 4.320 0.008 0.000 0.280 447 K C 0.739 177.489 176.600 0.248 0.000 1.013 447 K CA 0.207 56.654 56.287 0.267 0.000 1.029 447 K CB 0.811 33.403 32.500 0.154 0.000 0.902 447 K HN 0.847 nan 8.250 nan 0.000 0.481 448 A N 2.786 125.737 122.820 0.217 0.000 2.583 448 A HA 0.034 4.358 4.320 0.008 0.000 0.231 448 A C 0.261 177.768 177.584 -0.129 0.000 1.065 448 A CA 0.575 52.476 52.037 -0.226 0.000 0.760 448 A CB 0.123 18.913 19.000 -0.350 0.000 1.001 448 A HN 0.764 nan 8.150 nan 0.000 0.509 449 D N -0.753 119.528 120.400 -0.197 0.000 2.798 449 D HA 0.056 4.700 4.640 0.008 0.000 0.265 449 D C -1.054 175.187 176.300 -0.098 0.000 1.223 449 D CA -0.543 53.401 54.000 -0.093 0.000 0.743 449 D CB 0.641 41.420 40.800 -0.034 0.000 1.276 449 D HN 0.416 nan 8.370 nan 0.000 0.421 450 N N 2.176 120.851 118.700 -0.042 0.000 2.399 450 N HA 0.015 4.760 4.740 0.008 0.000 0.284 450 N C 1.054 176.547 175.510 -0.029 0.000 1.283 450 N CA 0.253 53.304 53.050 0.001 0.000 0.972 450 N CB -0.003 38.505 38.487 0.035 0.000 1.328 450 N HN 0.436 nan 8.380 nan 0.000 0.486 451 L N 2.793 123.951 121.223 -0.109 0.000 2.642 451 L HA -0.108 4.237 4.340 0.008 0.000 0.236 451 L C 1.433 178.152 176.870 -0.252 0.000 1.169 451 L CA 0.558 55.277 54.840 -0.203 0.000 0.851 451 L CB -0.394 41.491 42.059 -0.290 0.000 0.968 451 L HN 0.570 nan 8.230 nan 0.000 0.453 452 H N -0.199 118.834 119.070 -0.063 0.000 2.544 452 H HA 0.062 4.623 4.556 0.008 0.000 0.269 452 H C 1.497 176.799 175.328 -0.044 0.000 0.970 452 H CA 0.697 56.714 56.048 -0.053 0.000 1.219 452 H CB 0.669 30.405 29.762 -0.044 0.000 1.421 452 H HN 0.420 nan 8.280 nan 0.000 0.555 453 K N 0.054 120.488 120.400 0.057 0.000 2.362 453 K HA 0.031 4.355 4.320 0.008 0.000 0.203 453 K C 0.769 177.368 176.600 -0.003 0.000 1.198 453 K CA -0.203 56.099 56.287 0.025 0.000 0.908 453 K CB 0.686 33.202 32.500 0.026 0.000 1.236 453 K HN -0.116 nan 8.250 nan 0.000 0.487 454 N N 1.846 120.538 118.700 -0.014 0.000 2.421 454 N HA 0.096 4.841 4.740 0.008 0.000 0.260 454 N C 0.370 175.859 175.510 -0.034 0.000 1.173 454 N CA 0.004 53.043 53.050 -0.019 0.000 0.960 454 N CB 1.187 39.664 38.487 -0.016 0.000 1.273 454 N HN 0.232 nan 8.380 nan 0.000 0.497 455 A N 3.666 126.469 122.820 -0.029 0.000 1.902 455 A HA -0.150 4.174 4.320 0.008 0.000 0.217 455 A C 1.688 179.251 177.584 -0.036 0.000 1.181 455 A CA 1.307 53.321 52.037 -0.038 0.000 0.623 455 A CB -0.183 18.800 19.000 -0.027 0.000 0.818 455 A HN 0.700 nan 8.150 nan 0.000 0.443 456 D N 0.093 120.481 120.400 -0.020 0.000 2.123 456 D HA -0.134 4.511 4.640 0.008 0.000 0.196 456 D C 2.227 178.522 176.300 -0.009 0.000 0.992 456 D CA 1.611 55.606 54.000 -0.010 0.000 0.833 456 D CB -0.189 40.613 40.800 0.003 0.000 0.954 456 D HN 0.473 nan 8.370 nan 0.000 0.455 457 A N 1.194 124.008 122.820 -0.010 0.000 1.929 457 A HA -0.155 4.170 4.320 0.008 0.000 0.216 457 A C 2.182 179.740 177.584 -0.045 0.000 1.176 457 A CA 1.143 53.180 52.037 0.001 0.000 0.628 457 A CB -0.422 18.582 19.000 0.006 0.000 0.816 457 A HN 0.078 nan 8.150 nan 0.000 0.444 458 R N -0.274 120.174 120.500 -0.087 0.000 2.073 458 R HA -0.192 4.153 4.340 0.008 0.000 0.234 458 R C 2.198 178.405 176.300 -0.155 0.000 1.134 458 R CA 1.980 57.986 56.100 -0.156 0.000 0.952 458 R CB -0.201 30.002 30.300 -0.161 0.000 0.850 458 R HN 0.332 nan 8.270 nan 0.000 0.433 459 K N 1.040 121.381 120.400 -0.097 0.000 2.032 459 K HA -0.136 4.189 4.320 0.008 0.000 0.209 459 K C 1.780 178.343 176.600 -0.062 0.000 1.048 459 K CA 1.881 58.121 56.287 -0.078 0.000 0.927 459 K CB -0.036 32.436 32.500 -0.046 0.000 0.712 459 K HN 0.142 nan 8.250 nan 0.000 0.441 460 K N 0.083 120.463 120.400 -0.034 0.000 2.032 460 K HA -0.106 4.219 4.320 0.008 0.000 0.209 460 K C 2.121 178.721 176.600 -0.001 0.000 1.048 460 K CA 1.756 58.047 56.287 0.006 0.000 0.927 460 K CB -0.263 32.263 32.500 0.044 0.000 0.712 460 K HN 0.132 nan 8.250 nan 0.000 0.441 461 L N 1.005 122.181 121.223 -0.078 0.000 2.056 461 L HA -0.192 4.153 4.340 0.008 0.000 0.207 461 L C 2.277 178.994 176.870 -0.256 0.000 1.078 461 L CA 1.338 56.067 54.840 -0.185 0.000 0.749 461 L CB -0.498 41.328 42.059 -0.389 0.000 0.901 461 L HN 0.254 nan 8.230 nan 0.000 0.433 462 E N 0.195 120.224 120.200 -0.285 0.000 2.070 462 E HA -0.248 4.106 4.350 0.008 0.000 0.197 462 E C 1.776 178.336 176.600 -0.068 0.000 1.004 462 E CA 1.520 57.782 56.400 -0.231 0.000 0.805 462 E CB -0.155 29.433 29.700 -0.186 0.000 0.744 462 E HN 0.478 nan 8.360 nan 0.000 0.451 463 D N 0.337 120.721 120.400 -0.027 0.000 2.097 463 D HA -0.100 4.544 4.640 0.008 0.000 0.195 463 D C 2.132 178.481 176.300 0.081 0.000 0.989 463 D CA 0.943 54.957 54.000 0.023 0.000 0.827 463 D CB -0.329 40.484 40.800 0.021 0.000 0.966 463 D HN -0.036 nan 8.370 nan 0.000 0.456 464 S N 0.348 116.129 115.700 0.134 0.000 2.383 464 S HA -0.168 4.307 4.470 0.008 0.000 0.229 464 S C 2.048 176.841 174.600 0.322 0.000 1.030 464 S CA 1.111 59.462 58.200 0.253 0.000 1.002 464 S CB -0.170 63.288 63.200 0.431 0.000 0.829 464 S HN 0.376 nan 8.310 nan 0.000 0.467 465 A N 1.434 124.450 122.820 0.327 0.000 1.933 465 A HA -0.134 4.191 4.320 0.008 0.000 0.218 465 A C 1.989 179.712 177.584 0.230 0.000 1.175 465 A CA 1.348 53.621 52.037 0.395 0.000 0.628 465 A CB -0.458 18.732 19.000 0.317 0.000 0.814 465 A HN 0.554 nan 8.150 nan 0.000 0.444 466 E N -0.770 119.513 120.200 0.138 0.000 2.106 466 E HA -0.155 4.199 4.350 0.008 0.000 0.192 466 E C 1.879 178.529 176.600 0.084 0.000 0.984 466 E CA 0.997 57.454 56.400 0.094 0.000 0.806 466 E CB -0.214 29.520 29.700 0.057 0.000 0.750 466 E HN 0.473 nan 8.360 nan 0.000 0.458 467 L N 0.716 121.991 121.223 0.086 0.000 2.005 467 L HA -0.175 4.170 4.340 0.008 0.000 0.207 467 L C 2.243 179.136 176.870 0.038 0.000 1.072 467 L CA 1.370 56.240 54.840 0.050 0.000 0.744 467 L CB -0.306 41.780 42.059 0.046 0.000 0.895 467 L HN 0.120 nan 8.230 nan 0.000 0.433 468 L N -1.126 120.148 121.223 0.086 0.000 2.079 468 L HA -0.222 4.123 4.340 0.008 0.000 0.210 468 L C 2.161 179.054 176.870 0.039 0.000 1.081 468 L CA 1.828 56.698 54.840 0.049 0.000 0.752 468 L CB -0.948 41.168 42.059 0.095 0.000 0.896 468 L HN 0.479 nan 8.230 nan 0.000 0.433 469 T N -3.836 110.770 114.554 0.087 0.000 3.107 469 T HA 0.005 4.360 4.350 0.008 0.000 0.249 469 T C 0.746 175.485 174.700 0.065 0.000 1.096 469 T CA -0.246 61.910 62.100 0.092 0.000 1.012 469 T CB -0.011 68.933 68.868 0.127 0.000 0.977 469 T HN 0.087 nan 8.240 nan 0.000 0.527 470 K N 1.150 121.569 120.400 0.031 0.000 2.298 470 K HA 0.284 4.609 4.320 0.008 0.000 0.280 470 K C -0.267 176.324 176.600 -0.016 0.000 1.032 470 K CA -0.919 55.384 56.287 0.027 0.000 0.958 470 K CB 0.269 32.774 32.500 0.008 0.000 0.978 470 K HN 0.193 nan 8.250 nan 0.000 0.472 471 F N 4.814 124.697 119.950 -0.112 0.000 2.628 471 F HA -0.073 4.459 4.527 0.008 0.000 0.362 471 F C 0.809 176.483 175.800 -0.209 0.000 1.148 471 F CA 0.897 58.790 58.000 -0.179 0.000 1.352 471 F CB 0.099 39.022 39.000 -0.128 0.000 1.081 471 F HN 0.912 nan 8.300 nan 0.000 0.605 472 N N 1.908 119.697 118.700 -1.519 0.000 2.800 472 N HA -0.235 4.509 4.740 0.008 0.000 0.250 472 N C -0.838 174.276 175.510 -0.660 0.000 1.078 472 N CA 1.108 53.471 53.050 -1.144 0.000 0.804 472 N CB -1.291 36.615 38.487 -0.969 0.000 1.135 472 N HN 0.448 nan 8.380 nan 0.000 0.565 473 S N 0.411 115.694 115.700 -0.694 0.000 2.429 473 S HA 0.570 5.045 4.470 0.008 0.000 0.302 473 S C -0.549 173.720 174.600 -0.553 0.000 1.115 473 S CA -0.355 57.599 58.200 -0.411 0.000 1.095 473 S CB 0.810 63.872 63.200 -0.231 0.000 0.987 473 S HN 0.193 nan 8.310 nan 0.000 0.474 474 Y N 0.943 121.166 120.300 -0.129 0.000 2.562 474 Y HA 0.636 5.191 4.550 0.008 0.000 0.343 474 Y C -0.068 175.720 175.900 -0.188 0.000 1.025 474 Y CA -1.051 56.995 58.100 -0.090 0.000 1.082 474 Y CB 1.237 39.656 38.460 -0.068 0.000 1.264 474 Y HN 0.258 nan 8.280 nan 0.000 0.478 475 V N 1.425 121.217 119.914 -0.203 0.000 2.448 475 V HA 0.271 4.396 4.120 0.008 0.000 0.295 475 V C -1.189 174.578 176.094 -0.546 0.000 1.025 475 V CA -0.767 61.281 62.300 -0.419 0.000 0.859 475 V CB 1.695 33.152 31.823 -0.610 0.000 0.988 475 V HN 0.719 nan 8.190 nan 0.000 0.431 476 D N 3.941 124.166 120.400 -0.292 0.000 2.454 476 D HA 0.680 5.324 4.640 0.008 0.000 0.225 476 D C -0.249 175.965 176.300 -0.142 0.000 1.081 476 D CA 0.069 53.944 54.000 -0.209 0.000 0.864 476 D CB 1.328 42.065 40.800 -0.106 0.000 1.040 476 D HN 0.803 nan 8.370 nan 0.000 0.517 477 A N 2.687 125.424 122.820 -0.139 0.000 2.479 477 A HA 0.702 5.027 4.320 0.008 0.000 0.296 477 A C -1.178 176.420 177.584 0.024 0.000 1.121 477 A CA -0.725 51.313 52.037 0.001 0.000 0.743 477 A CB 1.760 20.816 19.000 0.093 0.000 1.323 477 A HN 0.313 nan 8.150 nan 0.000 0.415 478 V N 1.519 121.442 119.914 0.016 0.000 2.394 478 V HA 0.552 4.677 4.120 0.008 0.000 0.282 478 V C 0.005 176.108 176.094 0.014 0.000 1.031 478 V CA -0.260 62.005 62.300 -0.058 0.000 0.881 478 V CB 1.126 32.781 31.823 -0.280 0.000 0.982 478 V HN 1.026 nan 8.190 nan 0.000 0.451 479 V N 2.136 122.090 119.914 0.068 0.000 2.960 479 V HA 0.768 4.893 4.120 0.008 0.000 0.315 479 V C -0.546 175.669 176.094 0.201 0.000 1.087 479 V CA -0.829 61.557 62.300 0.143 0.000 0.982 479 V CB 2.010 33.937 31.823 0.175 0.000 1.039 479 V HN 0.912 nan 8.190 nan 0.000 0.437 480 E N 2.150 122.473 120.200 0.206 0.000 2.199 480 E HA 0.444 4.799 4.350 0.008 0.000 0.265 480 E C -0.475 176.252 176.600 0.212 0.000 0.882 480 E CA -0.868 55.642 56.400 0.184 0.000 0.759 480 E CB 1.879 31.629 29.700 0.083 0.000 1.148 480 E HN 0.824 nan 8.360 nan 0.000 0.412 481 R N 3.959 124.601 120.500 0.237 0.000 2.491 481 R HA 0.260 4.605 4.340 0.008 0.000 0.283 481 R C -0.627 175.630 176.300 -0.070 0.000 1.072 481 R CA -0.040 56.035 56.100 -0.041 0.000 1.048 481 R CB 0.685 30.972 30.300 -0.022 0.000 0.983 481 R HN 0.566 nan 8.270 nan 0.000 0.450 482 R N 3.374 123.794 120.500 -0.133 0.000 2.508 482 R HA 0.044 4.388 4.340 0.008 0.000 0.283 482 R C -1.082 175.187 176.300 -0.052 0.000 1.120 482 R CA -0.538 55.526 56.100 -0.060 0.000 0.958 482 R CB 0.868 31.160 30.300 -0.013 0.000 1.215 482 R HN 0.923 nan 8.270 nan 0.000 0.427 483 N N 2.813 121.476 118.700 -0.062 0.000 2.699 483 N HA -0.228 4.517 4.740 0.008 0.000 0.256 483 N C 0.526 175.916 175.510 -0.200 0.000 0.993 483 N CA 2.020 55.034 53.050 -0.060 0.000 0.759 483 N CB -0.854 37.661 38.487 0.047 0.000 0.906 483 N HN 1.058 nan 8.380 nan 0.000 0.541 484 G N -2.103 106.473 108.800 -0.373 0.000 2.162 484 G HA2 -0.299 3.666 3.960 0.008 0.000 0.260 484 G HA3 -0.299 3.666 3.960 0.008 0.000 0.260 484 G C 0.072 174.379 174.900 -0.989 0.000 0.976 484 G CA 0.551 45.248 45.100 -0.673 0.000 0.655 484 G HN 0.494 nan 8.290 nan 0.000 0.533 485 F N -1.272 118.441 119.950 -0.396 0.000 2.593 485 F HA 0.721 5.253 4.527 0.008 0.000 0.320 485 F C 0.007 175.514 175.800 -0.489 0.000 1.060 485 F CA -1.447 56.321 58.000 -0.386 0.000 0.940 485 F CB 1.442 40.293 39.000 -0.248 0.000 1.268 485 F HN -0.034 nan 8.300 nan 0.000 0.475 486 Y N 2.215 122.547 120.300 0.052 0.000 2.331 486 Y HA 0.574 5.129 4.550 0.008 0.000 0.338 486 Y C -0.798 175.091 175.900 -0.019 0.000 0.976 486 Y CA -0.899 57.193 58.100 -0.013 0.000 1.137 486 Y CB 1.249 39.668 38.460 -0.068 0.000 1.172 486 Y HN 0.221 nan 8.280 nan 0.000 0.478 487 L N 4.521 125.820 121.223 0.126 0.000 2.317 487 L HA 0.468 4.812 4.340 0.008 0.000 0.281 487 L C -0.237 176.670 176.870 0.062 0.000 1.024 487 L CA -0.476 54.380 54.840 0.026 0.000 0.810 487 L CB 1.262 43.315 42.059 -0.009 0.000 1.240 487 L HN 0.530 nan 8.230 nan 0.000 0.427 488 I N 3.726 124.305 120.570 0.015 0.000 2.529 488 I HA 0.308 4.483 4.170 0.008 0.000 0.284 488 I C 0.131 176.268 176.117 0.033 0.000 1.082 488 I CA -0.197 61.119 61.300 0.026 0.000 1.406 488 I CB 0.492 38.446 38.000 -0.077 0.000 1.405 488 I HN 0.660 nan 8.210 nan 0.000 0.548 489 K N 3.793 124.234 120.400 0.068 0.000 2.556 489 K HA 0.322 4.647 4.320 0.008 0.000 0.274 489 K C -1.111 175.556 176.600 0.110 0.000 0.966 489 K CA -0.805 55.533 56.287 0.085 0.000 0.865 489 K CB 1.640 34.186 32.500 0.077 0.000 1.444 489 K HN 0.470 nan 8.250 nan 0.000 0.433 490 D N 0.478 120.960 120.400 0.137 0.000 2.686 490 D HA -0.135 4.509 4.640 0.008 0.000 0.235 490 D C -1.074 175.316 176.300 0.150 0.000 1.160 490 D CA 1.477 55.577 54.000 0.165 0.000 0.645 490 D CB -1.249 39.725 40.800 0.290 0.000 1.039 490 D HN 0.659 nan 8.370 nan 0.000 0.423 491 T N 0.377 115.023 114.554 0.154 0.000 2.991 491 T HA 0.468 4.823 4.350 0.008 0.000 0.303 491 T C 0.091 174.840 174.700 0.082 0.000 1.015 491 T CA -0.835 61.355 62.100 0.149 0.000 1.007 491 T CB 2.281 71.298 68.868 0.248 0.000 1.034 491 T HN -0.031 nan 8.240 nan 0.000 0.446 492 K N 2.050 122.378 120.400 -0.120 0.000 2.385 492 K HA 0.652 4.977 4.320 0.008 0.000 0.248 492 K C -0.653 175.661 176.600 -0.477 0.000 0.955 492 K CA -0.927 55.163 56.287 -0.327 0.000 0.816 492 K CB 2.293 34.701 32.500 -0.152 0.000 1.250 492 K HN 0.354 nan 8.250 nan 0.000 0.434 493 L N 3.091 123.934 121.223 -0.634 0.000 2.436 493 L HA 0.417 4.762 4.340 0.008 0.000 0.265 493 L C 0.250 176.976 176.870 -0.241 0.000 1.168 493 L CA -0.244 54.315 54.840 -0.468 0.000 0.815 493 L CB 0.315 42.125 42.059 -0.415 0.000 1.109 493 L HN 0.600 nan 8.230 nan 0.000 0.462 494 I N 0.000 120.458 120.570 -0.187 0.000 2.984 494 I HA 0.000 4.175 4.170 0.008 0.000 0.288 494 I CA 0.000 61.223 61.300 -0.129 0.000 1.566 494 I CB 0.000 37.923 38.000 -0.128 0.000 1.214 494 I HN 0.000 nan 8.210 nan 0.000 0.494