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 3bun_1_B DATA FIRST_RESID 48 DATA SEQUENCE PGTVDKKMVE KCWKLMDKVV RLCQNPKLAL KNSPPYILDL LPDTYQHLRT DATA SEQUENCE ILSRYEGKME TLGENEYFRV FMENLMKKTK QTISLFKEGK ERMYEENSQP DATA SEQUENCE RRNLTKLSLI FSHMLAELKG IFPSGLFQGD TFRITKADAA EFWRKAFGEK DATA SEQUENCE TIVPWKSFRQ ALHEVHPISS GLEAMALKST IDLTCNDYIS VFEFDIFTRL DATA SEQUENCE FQPWSSLLRN WNSLAVTHPG YMAFLTYDEV KARLQKFIHK PGSYIFRLSC DATA SEQUENCE TRLGQWAIGY VTADGNILQT IPHNKPLFQA LIDGFREGFY LFPDGRNQNP DATA SEQUENCE DLTG 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 48 P HA 0.000 nan 4.420 nan 0.000 0.216 48 P C 0.000 177.285 177.300 -0.024 0.000 1.155 48 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 48 P CB 0.000 31.664 31.700 -0.060 0.000 0.726 49 G N -0.533 108.245 108.800 -0.036 0.000 2.531 49 G HA2 0.571 4.531 3.960 0.000 0.000 0.313 49 G HA3 0.571 4.531 3.960 0.000 0.000 0.313 49 G C -0.549 174.325 174.900 -0.043 0.000 1.238 49 G CA -0.494 44.586 45.100 -0.033 0.000 0.994 49 G HN 0.507 nan 8.290 nan 0.000 0.493 50 T N -0.085 114.451 114.554 -0.030 0.000 2.946 50 T HA 0.288 4.638 4.350 0.000 0.000 0.311 50 T C 0.214 174.894 174.700 -0.033 0.000 1.063 50 T CA 0.125 62.211 62.100 -0.024 0.000 1.139 50 T CB 0.998 69.857 68.868 -0.015 0.000 0.994 50 T HN 0.273 nan 8.240 nan 0.000 0.547 51 V N 5.190 125.097 119.914 -0.012 0.000 2.417 51 V HA 0.463 4.584 4.120 0.000 0.000 0.291 51 V C 0.065 176.168 176.094 0.016 0.000 1.024 51 V CA -0.800 61.490 62.300 -0.016 0.000 0.861 51 V CB 1.522 33.337 31.823 -0.014 0.000 0.985 51 V HN 1.030 nan 8.190 nan 0.000 0.436 52 D N 3.668 124.055 120.400 -0.022 0.000 2.801 52 D HA 0.334 4.975 4.640 0.000 0.000 0.277 52 D C 0.733 176.998 176.300 -0.058 0.000 1.125 52 D CA -0.741 53.245 54.000 -0.023 0.000 1.102 52 D CB 1.214 41.999 40.800 -0.024 0.000 1.400 52 D HN 0.024 nan 8.370 nan 0.000 0.601 53 K N -0.063 120.303 120.400 -0.055 0.000 1.978 53 K HA -0.114 4.207 4.320 0.000 0.000 0.214 53 K C 1.777 178.296 176.600 -0.134 0.000 1.049 53 K CA 1.302 57.537 56.287 -0.088 0.000 0.939 53 K CB -0.394 32.083 32.500 -0.038 0.000 0.721 53 K HN 0.310 nan 8.250 nan 0.000 0.441 54 K N 0.722 121.069 120.400 -0.088 0.000 2.089 54 K HA -0.222 4.099 4.320 0.000 0.000 0.210 54 K C 2.119 178.643 176.600 -0.127 0.000 1.048 54 K CA 1.663 57.898 56.287 -0.087 0.000 0.926 54 K CB -0.584 31.884 32.500 -0.053 0.000 0.714 54 K HN 0.264 nan 8.250 nan 0.000 0.448 55 M N 1.009 120.530 119.600 -0.132 0.000 2.082 55 M HA -0.174 4.306 4.480 0.000 0.000 0.258 55 M C 1.980 178.137 176.300 -0.238 0.000 1.071 55 M CA 1.690 56.899 55.300 -0.152 0.000 1.103 55 M CB -0.560 31.959 32.600 -0.134 0.000 1.307 55 M HN -0.103 nan 8.290 nan 0.000 0.409 56 V N 1.130 120.843 119.914 -0.335 0.000 2.392 56 V HA -0.259 3.862 4.120 0.000 0.000 0.249 56 V C 2.373 177.932 176.094 -0.891 0.000 1.059 56 V CA 2.257 64.189 62.300 -0.612 0.000 1.051 56 V CB -1.354 30.045 31.823 -0.706 0.000 0.658 56 V HN 0.563 nan 8.190 nan 0.000 0.455 57 E N -0.106 119.744 120.200 -0.583 0.000 2.106 57 E HA -0.204 4.147 4.350 0.000 0.000 0.192 57 E C 2.175 178.719 176.600 -0.094 0.000 0.984 57 E CA 0.690 56.918 56.400 -0.287 0.000 0.806 57 E CB -0.223 29.418 29.700 -0.098 0.000 0.750 57 E HN 0.358 nan 8.360 nan 0.000 0.458 58 K N 1.278 121.606 120.400 -0.120 0.000 2.097 58 K HA -0.056 4.264 4.320 0.000 0.000 0.205 58 K C 2.086 178.668 176.600 -0.031 0.000 1.050 58 K CA 0.623 56.877 56.287 -0.055 0.000 0.938 58 K CB -0.631 31.831 32.500 -0.064 0.000 0.718 58 K HN 0.140 nan 8.250 nan 0.000 0.442 59 C N -0.248 119.003 119.300 -0.082 0.000 2.432 59 C HA -0.106 4.354 4.460 0.000 0.000 0.277 59 C C 2.443 177.518 174.990 0.141 0.000 1.249 59 C CA 0.306 59.318 59.018 -0.010 0.000 1.725 59 C CB -1.079 26.627 27.740 -0.056 0.000 2.028 59 C HN 0.558 nan 8.230 nan 0.000 0.477 60 W N 1.539 122.855 121.300 0.026 0.000 2.321 60 W HA -0.122 4.539 4.660 0.000 0.000 0.306 60 W C 2.390 178.863 176.519 -0.076 0.000 1.217 60 W CA 1.147 58.486 57.345 -0.010 0.000 1.257 60 W CB -1.266 28.204 29.460 0.017 0.000 1.145 60 W HN 0.437 nan 8.180 nan 0.000 0.509 61 K N -0.196 120.308 120.400 0.172 0.000 2.097 61 K HA -0.131 4.189 4.320 0.000 0.000 0.206 61 K C 2.096 178.710 176.600 0.023 0.000 1.049 61 K CA 1.228 57.552 56.287 0.062 0.000 0.933 61 K CB -0.662 31.865 32.500 0.044 0.000 0.717 61 K HN 0.140 nan 8.250 nan 0.000 0.442 62 L N 0.344 121.587 121.223 0.033 0.000 2.056 62 L HA -0.134 4.206 4.340 0.000 0.000 0.207 62 L C 2.468 179.337 176.870 -0.001 0.000 1.078 62 L CA 1.052 55.900 54.840 0.014 0.000 0.749 62 L CB -0.289 41.784 42.059 0.024 0.000 0.901 62 L HN 0.244 nan 8.230 nan 0.000 0.433 63 M N -0.524 119.086 119.600 0.017 0.000 2.117 63 M HA -0.222 4.259 4.480 0.000 0.000 0.262 63 M C 1.777 178.021 176.300 -0.094 0.000 1.065 63 M CA 1.564 56.841 55.300 -0.039 0.000 1.114 63 M CB -0.517 32.091 32.600 0.013 0.000 1.361 63 M HN 0.188 nan 8.290 nan 0.000 0.408 64 D N 0.457 120.807 120.400 -0.084 0.000 2.149 64 D HA -0.172 4.469 4.640 0.000 0.000 0.198 64 D C 1.839 178.071 176.300 -0.114 0.000 0.990 64 D CA 1.241 55.169 54.000 -0.120 0.000 0.839 64 D CB -0.291 40.440 40.800 -0.115 0.000 0.948 64 D HN 0.370 nan 8.370 nan 0.000 0.460 65 K N 0.714 121.060 120.400 -0.091 0.000 2.057 65 K HA -0.089 4.231 4.320 0.000 0.000 0.206 65 K C 2.008 178.518 176.600 -0.149 0.000 1.050 65 K CA 0.679 56.905 56.287 -0.102 0.000 0.935 65 K CB 0.078 32.536 32.500 -0.069 0.000 0.715 65 K HN -0.086 nan 8.250 nan 0.000 0.439 66 V N 0.823 120.656 119.914 -0.135 0.000 2.407 66 V HA -0.222 3.898 4.120 0.000 0.000 0.248 66 V C 2.298 178.266 176.094 -0.210 0.000 1.055 66 V CA 1.422 63.621 62.300 -0.167 0.000 1.049 66 V CB -0.144 31.610 31.823 -0.115 0.000 0.662 66 V HN 0.163 nan 8.190 nan 0.000 0.455 67 V N 1.338 121.140 119.914 -0.188 0.000 2.295 67 V HA -0.296 3.825 4.120 0.000 0.000 0.246 67 V C 2.708 178.697 176.094 -0.175 0.000 1.049 67 V CA 2.577 64.766 62.300 -0.185 0.000 1.024 67 V CB -0.856 30.862 31.823 -0.176 0.000 0.648 67 V HN 0.746 nan 8.190 nan 0.000 0.447 68 R N 0.242 120.641 120.500 -0.169 0.000 2.081 68 R HA -0.152 4.188 4.340 0.000 0.000 0.235 68 R C 2.010 178.190 176.300 -0.200 0.000 1.131 68 R CA 1.684 57.691 56.100 -0.154 0.000 0.960 68 R CB -1.013 29.209 30.300 -0.130 0.000 0.856 68 R HN 0.311 nan 8.270 nan 0.000 0.436 69 L N 0.802 121.832 121.223 -0.321 0.000 2.079 69 L HA -0.126 4.214 4.340 0.000 0.000 0.210 69 L C 1.983 178.565 176.870 -0.481 0.000 1.081 69 L CA 1.218 55.715 54.840 -0.571 0.000 0.752 69 L CB -0.549 40.864 42.059 -1.076 0.000 0.896 69 L HN 0.439 nan 8.230 nan 0.000 0.433 70 C N -1.290 117.838 119.300 -0.286 0.000 2.562 70 C HA -0.002 4.458 4.460 0.000 0.000 0.266 70 C C 2.244 177.241 174.990 0.010 0.000 1.382 70 C CA -0.101 58.904 59.018 -0.022 0.000 1.742 70 C CB -1.005 26.739 27.740 0.007 0.000 1.812 70 C HN 0.536 nan 8.230 nan 0.000 0.559 71 Q N 0.741 120.512 119.800 -0.047 0.000 2.403 71 Q HA 0.057 4.397 4.340 0.000 0.000 0.203 71 Q C 0.530 176.524 176.000 -0.010 0.000 0.932 71 Q CA -0.147 55.643 55.803 -0.022 0.000 0.945 71 Q CB -0.101 28.607 28.738 -0.050 0.000 1.045 71 Q HN 0.512 nan 8.270 nan 0.000 0.511 72 N N 2.056 120.755 118.700 -0.002 0.000 2.434 72 N HA -0.024 4.716 4.740 0.000 0.000 0.268 72 N C -1.947 173.539 175.510 -0.039 0.000 1.256 72 N CA -1.186 51.847 53.050 -0.029 0.000 0.914 72 N CB 1.094 39.579 38.487 -0.004 0.000 1.088 72 N HN -0.055 nan 8.380 nan 0.000 0.478 73 P HA -0.144 nan 4.420 nan 0.000 0.218 73 P C 0.768 178.020 177.300 -0.079 0.000 1.146 73 P CA 1.383 64.453 63.100 -0.051 0.000 0.813 73 P CB 0.306 31.974 31.700 -0.054 0.000 0.778 74 K N -0.676 119.605 120.400 -0.198 0.000 2.147 74 K HA -0.057 4.263 4.320 0.000 0.000 0.205 74 K C 1.910 178.466 176.600 -0.072 0.000 1.049 74 K CA 0.969 57.089 56.287 -0.279 0.000 0.936 74 K CB -0.559 31.445 32.500 -0.826 0.000 0.722 74 K HN 0.227 nan 8.250 nan 0.000 0.446 75 L N 0.408 121.660 121.223 0.048 0.000 2.201 75 L HA -0.042 4.298 4.340 0.000 0.000 0.212 75 L C 1.062 178.012 176.870 0.134 0.000 1.105 75 L CA 0.478 55.449 54.840 0.218 0.000 0.775 75 L CB -0.455 41.773 42.059 0.282 0.000 0.913 75 L HN 0.208 nan 8.230 nan 0.000 0.440 76 A N 0.330 123.199 122.820 0.082 0.000 2.783 76 A HA -0.232 4.088 4.320 0.000 0.000 0.292 76 A C 0.460 178.092 177.584 0.081 0.000 1.495 76 A CA 0.271 52.346 52.037 0.064 0.000 0.787 76 A CB -2.260 16.770 19.000 0.050 0.000 1.017 76 A HN 0.313 nan 8.150 nan 0.000 0.516 77 L N 0.199 121.494 121.223 0.119 0.000 2.534 77 L HA 0.130 4.470 4.340 0.000 0.000 0.271 77 L C 0.916 177.838 176.870 0.086 0.000 1.178 77 L CA 0.317 55.248 54.840 0.153 0.000 0.907 77 L CB 0.410 42.623 42.059 0.257 0.000 1.164 77 L HN 0.581 nan 8.230 nan 0.000 0.482 78 K N 2.440 122.850 120.400 0.017 0.000 2.154 78 K HA 0.103 4.423 4.320 0.000 0.000 0.264 78 K C 0.371 176.731 176.600 -0.400 0.000 1.008 78 K CA -0.431 55.787 56.287 -0.115 0.000 0.937 78 K CB 0.309 32.770 32.500 -0.065 0.000 1.002 78 K HN 0.270 nan 8.250 nan 0.000 0.469 79 N N 0.059 118.411 118.700 -0.580 0.000 2.571 79 N HA -0.073 4.667 4.740 0.000 0.000 0.189 79 N C -0.740 174.377 175.510 -0.654 0.000 1.154 79 N CA 0.053 52.450 53.050 -1.089 0.000 0.907 79 N CB 0.145 38.277 38.487 -0.591 0.000 0.977 79 N HN 0.684 nan 8.380 nan 0.000 0.449 80 S N -0.008 115.494 115.700 -0.330 0.000 2.580 80 S HA 0.342 4.812 4.470 0.000 0.000 0.274 80 S C -2.588 171.992 174.600 -0.034 0.000 1.329 80 S CA -1.475 56.628 58.200 -0.161 0.000 1.036 80 S CB 1.203 64.329 63.200 -0.123 0.000 0.919 80 S HN -0.002 nan 8.310 nan 0.000 0.515 81 P HA 0.233 nan 4.420 nan 0.000 0.267 81 P C -2.333 175.018 177.300 0.085 0.000 1.205 81 P CA -0.994 62.147 63.100 0.069 0.000 0.765 81 P CB -0.174 31.550 31.700 0.040 0.000 0.828 82 P HA 0.110 nan 4.420 nan 0.000 0.287 82 P C -1.462 175.968 177.300 0.216 0.000 1.294 82 P CA -0.160 63.024 63.100 0.141 0.000 0.776 82 P CB 0.387 32.152 31.700 0.109 0.000 0.889 83 Y N 4.607 124.936 120.300 0.050 0.000 2.402 83 Y HA 0.214 4.764 4.550 0.000 0.000 0.332 83 Y C 1.254 177.176 175.900 0.036 0.000 0.960 83 Y CA -1.376 56.750 58.100 0.043 0.000 1.228 83 Y CB 0.605 39.081 38.460 0.026 0.000 1.120 83 Y HN 0.255 nan 8.280 nan 0.000 0.491 84 I N 4.461 125.018 120.570 -0.021 0.000 2.194 84 I HA -0.296 3.874 4.170 0.000 0.000 0.246 84 I C 1.360 177.258 176.117 -0.365 0.000 1.093 84 I CA 1.744 62.951 61.300 -0.154 0.000 1.355 84 I CB -0.058 37.910 38.000 -0.053 0.000 1.046 84 I HN 0.657 nan 8.210 nan 0.000 0.413 85 L N 0.064 120.861 121.223 -0.710 0.000 2.353 85 L HA -0.170 4.170 4.340 0.000 0.000 0.220 85 L C 1.874 178.455 176.870 -0.482 0.000 1.133 85 L CA 1.496 55.933 54.840 -0.672 0.000 0.798 85 L CB -1.290 40.258 42.059 -0.851 0.000 0.922 85 L HN 0.311 nan 8.230 nan 0.000 0.445 86 D N -1.578 118.567 120.400 -0.426 0.000 2.369 86 D HA 0.049 4.689 4.640 0.000 0.000 0.231 86 D C 2.349 178.609 176.300 -0.066 0.000 0.967 86 D CA 0.441 54.367 54.000 -0.122 0.000 0.905 86 D CB 0.128 40.966 40.800 0.063 0.000 1.044 86 D HN 0.136 nan 8.370 nan 0.000 0.487 87 L N 0.704 121.889 121.223 -0.064 0.000 2.012 87 L HA -0.168 4.172 4.340 0.000 0.000 0.210 87 L C 2.525 179.364 176.870 -0.051 0.000 1.073 87 L CA 0.941 55.770 54.840 -0.018 0.000 0.748 87 L CB -0.384 41.685 42.059 0.016 0.000 0.891 87 L HN 0.052 nan 8.230 nan 0.000 0.431 88 L N -0.785 120.343 121.223 -0.158 0.000 2.005 88 L HA -0.139 4.201 4.340 0.000 0.000 0.207 88 L C -0.032 176.820 176.870 -0.030 0.000 1.072 88 L CA 1.378 56.126 54.840 -0.153 0.000 0.744 88 L CB -1.915 39.983 42.059 -0.268 0.000 0.895 88 L HN 0.195 nan 8.230 nan 0.000 0.433 89 P HA -0.151 nan 4.420 nan 0.000 0.215 89 P C 0.856 178.212 177.300 0.094 0.000 1.153 89 P CA 1.372 64.484 63.100 0.020 0.000 0.853 89 P CB 0.001 31.683 31.700 -0.030 0.000 0.788 90 D N -1.645 118.788 120.400 0.055 0.000 2.144 90 D HA -0.101 4.540 4.640 0.000 0.000 0.199 90 D C 1.860 178.227 176.300 0.112 0.000 0.984 90 D CA 1.319 55.362 54.000 0.071 0.000 0.834 90 D CB -0.957 39.878 40.800 0.057 0.000 0.955 90 D HN 0.138 nan 8.370 nan 0.000 0.465 91 T N -0.053 114.585 114.554 0.141 0.000 2.777 91 T HA -0.180 4.170 4.350 0.000 0.000 0.266 91 T C 1.762 176.619 174.700 0.263 0.000 1.040 91 T CA 0.921 63.155 62.100 0.222 0.000 1.141 91 T CB -0.450 68.570 68.868 0.254 0.000 0.868 91 T HN 0.224 nan 8.240 nan 0.000 0.444 92 Y N 2.075 122.423 120.300 0.080 0.000 2.128 92 Y HA -0.218 4.332 4.550 0.000 0.000 0.284 92 Y C 2.580 178.439 175.900 -0.069 0.000 1.154 92 Y CA 1.603 59.676 58.100 -0.044 0.000 1.149 92 Y CB -0.633 37.630 38.460 -0.329 0.000 0.976 92 Y HN 0.041 nan 8.280 nan 0.000 0.505 93 Q N -0.429 119.203 119.800 -0.281 0.000 2.096 93 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 93 Q C 2.404 178.313 176.000 -0.151 0.000 0.982 93 Q CA 2.224 57.826 55.803 -0.334 0.000 0.850 93 Q CB -0.757 27.927 28.738 -0.091 0.000 0.901 93 Q HN 0.720 nan 8.270 nan 0.000 0.422 94 H N -0.858 118.166 119.070 -0.076 0.000 2.428 94 H HA -0.014 4.542 4.556 0.000 0.000 0.296 94 H C 1.796 177.115 175.328 -0.014 0.000 1.062 94 H CA 1.149 57.180 56.048 -0.028 0.000 1.350 94 H CB 0.227 29.997 29.762 0.013 0.000 1.403 94 H HN 0.236 nan 8.280 nan 0.000 0.533 95 L N 0.255 121.539 121.223 0.101 0.000 2.093 95 L HA -0.157 4.183 4.340 0.000 0.000 0.208 95 L C 2.888 179.835 176.870 0.129 0.000 1.085 95 L CA 0.992 55.936 54.840 0.174 0.000 0.755 95 L CB -0.307 42.044 42.059 0.487 0.000 0.904 95 L HN 0.174 nan 8.230 nan 0.000 0.435 96 R N -0.430 120.063 120.500 -0.011 0.000 2.096 96 R HA -0.153 4.187 4.340 0.000 0.000 0.235 96 R C 2.175 178.421 176.300 -0.089 0.000 1.127 96 R CA 1.884 57.935 56.100 -0.082 0.000 0.968 96 R CB -0.210 29.799 30.300 -0.485 0.000 0.861 96 R HN 0.225 nan 8.270 nan 0.000 0.440 97 T N 1.172 115.626 114.554 -0.166 0.000 2.708 97 T HA -0.105 4.245 4.350 0.000 0.000 0.266 97 T C 1.702 176.314 174.700 -0.146 0.000 1.037 97 T CA 1.347 63.342 62.100 -0.175 0.000 1.146 97 T CB -0.117 68.593 68.868 -0.264 0.000 0.865 97 T HN 0.081 nan 8.240 nan 0.000 0.435 98 I N 1.128 121.573 120.570 -0.208 0.000 2.163 98 I HA -0.109 4.061 4.170 0.000 0.000 0.243 98 I C 2.259 178.392 176.117 0.026 0.000 1.085 98 I CA 1.118 62.338 61.300 -0.133 0.000 1.347 98 I CB -0.756 36.982 38.000 -0.437 0.000 1.044 98 I HN 0.215 nan 8.210 nan 0.000 0.408 99 L N -0.028 121.189 121.223 -0.010 0.000 2.012 99 L HA -0.275 4.065 4.340 0.000 0.000 0.210 99 L C 2.718 179.632 176.870 0.073 0.000 1.073 99 L CA 1.885 56.758 54.840 0.055 0.000 0.748 99 L CB -0.863 41.254 42.059 0.097 0.000 0.891 99 L HN 0.422 nan 8.230 nan 0.000 0.431 100 S N 0.012 115.730 115.700 0.031 0.000 2.402 100 S HA -0.233 4.237 4.470 0.000 0.000 0.233 100 S C 1.981 176.573 174.600 -0.013 0.000 1.030 100 S CA 1.114 59.319 58.200 0.007 0.000 1.003 100 S CB -0.415 62.773 63.200 -0.021 0.000 0.813 100 S HN 0.425 nan 8.310 nan 0.000 0.477 101 R N -0.943 119.543 120.500 -0.024 0.000 2.297 101 R HA 0.179 4.519 4.340 0.000 0.000 0.197 101 R C 0.547 176.675 176.300 -0.287 0.000 0.943 101 R CA 0.595 56.615 56.100 -0.133 0.000 1.038 101 R CB -0.111 30.099 30.300 -0.151 0.000 0.957 101 R HN 0.543 nan 8.270 nan 0.000 0.484 102 Y N 0.605 120.882 120.300 -0.037 0.000 2.584 102 Y HA 0.179 4.729 4.550 -0.000 0.000 0.254 102 Y C -0.049 175.837 175.900 -0.023 0.000 1.177 102 Y CA -0.551 57.529 58.100 -0.033 0.000 1.216 102 Y CB 0.435 38.856 38.460 -0.066 0.000 1.172 102 Y HN -0.081 nan 8.280 nan 0.000 0.529 103 E N 0.319 120.556 120.200 0.062 0.000 2.694 103 E HA 0.168 4.518 4.350 0.000 0.000 0.250 103 E C 1.196 177.818 176.600 0.036 0.000 0.963 103 E CA 1.631 58.058 56.400 0.044 0.000 0.949 103 E CB 0.053 29.764 29.700 0.019 0.000 0.911 103 E HN 0.603 nan 8.360 nan 0.000 0.500 104 G N 4.240 113.066 108.800 0.043 0.000 4.365 104 G HA2 -0.414 3.546 3.960 0.000 0.000 0.214 104 G HA3 -0.414 3.546 3.960 0.000 0.000 0.214 104 G C 0.536 175.467 174.900 0.051 0.000 1.450 104 G CA 0.317 45.439 45.100 0.036 0.000 0.937 104 G HN 0.598 nan 8.290 nan 0.000 0.625 105 K N 1.545 121.987 120.400 0.070 0.000 3.025 105 K HA 0.456 4.776 4.320 0.000 0.000 0.260 105 K C 1.835 178.529 176.600 0.157 0.000 1.023 105 K CA 0.220 56.570 56.287 0.106 0.000 1.194 105 K CB 0.006 32.573 32.500 0.111 0.000 1.094 105 K HN 0.302 nan 8.250 nan 0.000 0.460 106 M N 1.277 120.939 119.600 0.103 0.000 2.202 106 M HA -0.162 4.319 4.480 0.000 0.000 0.262 106 M C 1.900 178.214 176.300 0.023 0.000 1.063 106 M CA 1.577 56.915 55.300 0.063 0.000 1.097 106 M CB -0.672 31.951 32.600 0.038 0.000 1.382 106 M HN 0.525 nan 8.290 nan 0.000 0.413 107 E N -0.382 119.838 120.200 0.034 0.000 2.085 107 E HA -0.171 4.179 4.350 0.000 0.000 0.194 107 E C 1.632 178.236 176.600 0.007 0.000 0.994 107 E CA 1.909 58.319 56.400 0.018 0.000 0.801 107 E CB 0.198 29.912 29.700 0.023 0.000 0.743 107 E HN 0.477 nan 8.360 nan 0.000 0.453 108 T N 1.914 116.488 114.554 0.034 0.000 2.652 108 T HA -0.202 4.148 4.350 0.000 0.000 0.267 108 T C 1.879 176.528 174.700 -0.085 0.000 1.039 108 T CA 1.287 63.402 62.100 0.025 0.000 1.153 108 T CB -0.412 68.534 68.868 0.130 0.000 0.863 108 T HN 0.122 nan 8.240 nan 0.000 0.428 109 L N 1.834 122.925 121.223 -0.219 0.000 1.989 109 L HA 0.045 4.385 4.340 0.000 0.000 0.211 109 L C 2.620 179.372 176.870 -0.198 0.000 1.071 109 L CA 2.258 56.788 54.840 -0.515 0.000 0.749 109 L CB -1.281 40.276 42.059 -0.837 0.000 0.890 109 L HN 0.315 nan 8.230 nan 0.000 0.431 110 G N -1.754 107.002 108.800 -0.074 0.000 2.470 110 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 110 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 110 G C 1.440 176.352 174.900 0.021 0.000 1.121 110 G CA 0.870 45.990 45.100 0.033 0.000 0.766 110 G HN 0.460 nan 8.290 nan 0.000 0.553 111 E N 0.040 120.230 120.200 -0.017 0.000 2.385 111 E HA 0.038 4.388 4.350 0.000 0.000 0.194 111 E C 1.122 177.698 176.600 -0.040 0.000 1.013 111 E CA -0.444 55.943 56.400 -0.022 0.000 0.866 111 E CB -0.037 29.650 29.700 -0.023 0.000 0.832 111 E HN 0.328 nan 8.360 nan 0.000 0.500 112 N N 1.618 120.278 118.700 -0.067 0.000 2.414 112 N HA -0.135 4.605 4.740 0.000 0.000 0.268 112 N C 0.858 176.346 175.510 -0.037 0.000 1.286 112 N CA 0.330 53.302 53.050 -0.130 0.000 0.896 112 N CB 0.644 39.006 38.487 -0.207 0.000 1.093 112 N HN 0.253 nan 8.380 nan 0.000 0.480 113 E N 4.132 124.294 120.200 -0.063 0.000 2.033 113 E HA -0.306 4.044 4.350 0.000 0.000 0.199 113 E C 1.237 177.828 176.600 -0.015 0.000 1.011 113 E CA 1.478 57.858 56.400 -0.034 0.000 0.815 113 E CB -0.201 29.490 29.700 -0.016 0.000 0.755 113 E HN 0.777 nan 8.360 nan 0.000 0.451 114 Y N 0.119 120.411 120.300 -0.014 0.000 2.081 114 Y HA -0.292 4.258 4.550 0.000 0.000 0.280 114 Y C 2.026 178.048 175.900 0.204 0.000 1.163 114 Y CA 2.154 60.313 58.100 0.099 0.000 1.135 114 Y CB -0.697 37.903 38.460 0.234 0.000 0.970 114 Y HN 0.194 nan 8.280 nan 0.000 0.498 115 F N 1.199 121.147 119.950 -0.004 0.000 2.171 115 F HA -0.175 4.352 4.527 0.000 0.000 0.300 115 F C 2.327 178.058 175.800 -0.115 0.000 1.090 115 F CA 1.817 59.786 58.000 -0.051 0.000 1.293 115 F CB -0.427 38.594 39.000 0.034 0.000 1.013 115 F HN -0.006 nan 8.300 nan 0.000 0.486 116 R N -0.449 119.980 120.500 -0.118 0.000 2.073 116 R HA -0.131 4.209 4.340 0.000 0.000 0.234 116 R C 2.150 178.300 176.300 -0.251 0.000 1.134 116 R CA 1.725 57.707 56.100 -0.196 0.000 0.952 116 R CB -1.087 29.152 30.300 -0.101 0.000 0.850 116 R HN 0.235 nan 8.270 nan 0.000 0.433 117 V N 1.052 120.803 119.914 -0.271 0.000 2.343 117 V HA -0.257 3.864 4.120 0.000 0.000 0.247 117 V C 2.024 177.945 176.094 -0.289 0.000 1.051 117 V CA 1.825 63.943 62.300 -0.303 0.000 1.036 117 V CB -0.615 30.922 31.823 -0.476 0.000 0.654 117 V HN 0.201 nan 8.190 nan 0.000 0.451 118 F N -0.094 119.536 119.950 -0.532 0.000 2.102 118 F HA -0.220 4.307 4.527 0.000 0.000 0.298 118 F C 2.428 178.011 175.800 -0.362 0.000 1.105 118 F CA 1.842 59.568 58.000 -0.457 0.000 1.239 118 F CB -0.139 38.524 39.000 -0.562 0.000 0.991 118 F HN 0.027 nan 8.300 nan 0.000 0.474 119 M N 0.341 119.751 119.600 -0.318 0.000 2.159 119 M HA -0.201 4.280 4.480 0.000 0.000 0.263 119 M C 2.215 178.339 176.300 -0.293 0.000 1.063 119 M CA 1.686 56.776 55.300 -0.349 0.000 1.110 119 M CB -1.492 30.802 32.600 -0.510 0.000 1.374 119 M HN 0.387 nan 8.290 nan 0.000 0.411 120 E N 0.361 120.407 120.200 -0.257 0.000 2.051 120 E HA -0.258 4.092 4.350 0.000 0.000 0.192 120 E C 1.826 178.318 176.600 -0.180 0.000 0.991 120 E CA 1.705 57.998 56.400 -0.178 0.000 0.799 120 E CB -0.065 29.560 29.700 -0.125 0.000 0.748 120 E HN 0.452 nan 8.360 nan 0.000 0.449 121 N N 0.104 118.661 118.700 -0.238 0.000 2.142 121 N HA -0.169 4.571 4.740 0.000 0.000 0.186 121 N C 1.894 177.237 175.510 -0.278 0.000 1.023 121 N CA 1.013 53.919 53.050 -0.239 0.000 0.852 121 N CB -0.270 38.061 38.487 -0.260 0.000 0.998 121 N HN 0.226 nan 8.380 nan 0.000 0.424 122 L N 0.501 121.479 121.223 -0.409 0.000 2.012 122 L HA -0.073 4.267 4.340 0.000 0.000 0.210 122 L C 2.244 179.064 176.870 -0.084 0.000 1.073 122 L CA 1.759 56.436 54.840 -0.271 0.000 0.748 122 L CB -0.767 41.099 42.059 -0.321 0.000 0.891 122 L HN 0.376 nan 8.230 nan 0.000 0.431 123 M N -1.052 118.482 119.600 -0.109 0.000 2.132 123 M HA -0.238 4.242 4.480 0.000 0.000 0.263 123 M C 2.369 178.646 176.300 -0.039 0.000 1.065 123 M CA 1.838 57.105 55.300 -0.055 0.000 1.122 123 M CB -0.175 32.379 32.600 -0.076 0.000 1.365 123 M HN 0.307 nan 8.290 nan 0.000 0.411 124 K N 0.003 120.361 120.400 -0.071 0.000 2.057 124 K HA -0.171 4.150 4.320 0.000 0.000 0.207 124 K C 1.876 178.443 176.600 -0.055 0.000 1.049 124 K CA 1.138 57.388 56.287 -0.061 0.000 0.931 124 K CB 0.106 32.560 32.500 -0.076 0.000 0.714 124 K HN 0.184 nan 8.250 nan 0.000 0.440 125 K N 0.184 120.534 120.400 -0.084 0.000 2.057 125 K HA -0.094 4.226 4.320 0.000 0.000 0.206 125 K C 2.252 178.892 176.600 0.068 0.000 1.050 125 K CA 1.890 58.105 56.287 -0.120 0.000 0.935 125 K CB -0.647 31.649 32.500 -0.340 0.000 0.715 125 K HN 0.458 nan 8.250 nan 0.000 0.439 126 T N -0.783 113.885 114.554 0.189 0.000 2.788 126 T HA -0.084 4.266 4.350 0.000 0.000 0.268 126 T C 1.946 176.726 174.700 0.134 0.000 1.044 126 T CA 1.047 63.298 62.100 0.252 0.000 1.139 126 T CB -0.034 68.934 68.868 0.166 0.000 0.867 126 T HN 0.146 nan 8.240 nan 0.000 0.454 127 K N 1.019 121.460 120.400 0.068 0.000 2.057 127 K HA -0.066 4.254 4.320 0.000 0.000 0.206 127 K C 2.837 179.464 176.600 0.046 0.000 1.050 127 K CA 1.495 57.807 56.287 0.042 0.000 0.935 127 K CB -0.184 32.323 32.500 0.012 0.000 0.715 127 K HN 0.531 nan 8.250 nan 0.000 0.439 128 Q N -0.191 119.627 119.800 0.030 0.000 2.096 128 Q HA -0.144 4.197 4.340 0.000 0.000 0.204 128 Q C 2.007 178.043 176.000 0.059 0.000 0.982 128 Q CA 1.883 57.696 55.803 0.016 0.000 0.850 128 Q CB -0.229 28.491 28.738 -0.030 0.000 0.901 128 Q HN 0.296 nan 8.270 nan 0.000 0.422 129 T N 1.396 116.023 114.554 0.122 0.000 2.777 129 T HA -0.089 4.261 4.350 0.000 0.000 0.266 129 T C 1.851 176.713 174.700 0.270 0.000 1.040 129 T CA 0.816 63.045 62.100 0.215 0.000 1.141 129 T CB -0.051 69.013 68.868 0.328 0.000 0.868 129 T HN 0.150 nan 8.240 nan 0.000 0.444 130 I N 1.857 122.535 120.570 0.181 0.000 2.226 130 I HA -0.120 4.050 4.170 0.000 0.000 0.245 130 I C 2.594 178.803 176.117 0.152 0.000 1.100 130 I CA 1.265 62.654 61.300 0.147 0.000 1.374 130 I CB -1.441 36.600 38.000 0.068 0.000 1.057 130 I HN 0.196 nan 8.210 nan 0.000 0.413 131 S N 1.092 116.850 115.700 0.098 0.000 2.382 131 S HA -0.160 4.311 4.470 0.000 0.000 0.228 131 S C 1.992 176.624 174.600 0.055 0.000 1.027 131 S CA 0.994 59.230 58.200 0.061 0.000 0.991 131 S CB -0.502 62.715 63.200 0.027 0.000 0.823 131 S HN 0.347 nan 8.310 nan 0.000 0.469 132 L N 0.859 122.115 121.223 0.055 0.000 2.012 132 L HA -0.016 4.324 4.340 0.000 0.000 0.210 132 L C 1.862 178.691 176.870 -0.068 0.000 1.073 132 L CA 1.769 56.592 54.840 -0.030 0.000 0.748 132 L CB -0.715 41.303 42.059 -0.068 0.000 0.891 132 L HN 0.202 nan 8.230 nan 0.000 0.431 133 F N 0.063 119.999 119.950 -0.023 0.000 2.171 133 F HA -0.190 4.337 4.527 0.000 0.000 0.300 133 F C 2.569 178.352 175.800 -0.028 0.000 1.090 133 F CA 1.914 59.897 58.000 -0.029 0.000 1.293 133 F CB -0.380 38.625 39.000 0.009 0.000 1.013 133 F HN 0.106 nan 8.300 nan 0.000 0.486 134 K N 0.533 121.032 120.400 0.166 0.000 2.002 134 K HA -0.206 4.114 4.320 0.000 0.000 0.209 134 K C 1.732 178.352 176.600 0.034 0.000 1.048 134 K CA 1.970 58.310 56.287 0.089 0.000 0.930 134 K CB -0.107 32.432 32.500 0.066 0.000 0.714 134 K HN 0.136 nan 8.250 nan 0.000 0.438 135 E N -0.967 119.236 120.200 0.005 0.000 2.299 135 E HA 0.007 4.357 4.350 0.000 0.000 0.193 135 E C 1.594 178.161 176.600 -0.054 0.000 0.998 135 E CA 0.789 57.175 56.400 -0.022 0.000 0.851 135 E CB 0.315 29.999 29.700 -0.026 0.000 0.795 135 E HN 0.526 nan 8.360 nan 0.000 0.492 136 G N 0.486 109.230 108.800 -0.093 0.000 2.603 136 G HA2 -0.096 3.864 3.960 0.000 0.000 0.214 136 G HA3 -0.096 3.864 3.960 0.000 0.000 0.214 136 G C 0.339 175.144 174.900 -0.158 0.000 1.140 136 G CA 0.399 45.407 45.100 -0.153 0.000 0.800 136 G HN 0.116 nan 8.290 nan 0.000 0.533 137 K N 0.013 120.350 120.400 -0.106 0.000 1.721 137 K HA -0.298 4.023 4.320 0.000 0.000 0.121 137 K C 1.830 178.332 176.600 -0.163 0.000 1.152 137 K CA 1.877 58.128 56.287 -0.061 0.000 0.360 137 K CB -0.943 31.547 32.500 -0.017 0.000 0.626 137 K HN 0.375 nan 8.250 nan 0.000 0.878 138 E N 2.337 122.496 120.200 -0.068 0.000 2.418 138 E HA -0.140 4.211 4.350 0.000 0.000 0.197 138 E C 1.590 178.072 176.600 -0.198 0.000 1.026 138 E CA 1.259 57.635 56.400 -0.040 0.000 0.862 138 E CB -0.165 29.590 29.700 0.091 0.000 0.799 138 E HN 0.385 nan 8.360 nan 0.000 0.518 139 R N -0.176 120.189 120.500 -0.225 0.000 2.235 139 R HA 0.117 4.457 4.340 0.000 0.000 0.213 139 R C 1.986 178.087 176.300 -0.333 0.000 1.059 139 R CA 0.723 56.697 56.100 -0.210 0.000 0.997 139 R CB -0.156 30.052 30.300 -0.153 0.000 0.884 139 R HN 0.159 nan 8.270 nan 0.000 0.462 140 M N -0.296 118.939 119.600 -0.608 0.000 2.358 140 M HA -0.127 4.353 4.480 0.000 0.000 0.264 140 M C 0.822 176.787 176.300 -0.558 0.000 1.064 140 M CA 1.541 56.406 55.300 -0.725 0.000 1.093 140 M CB -0.350 31.637 32.600 -1.022 0.000 1.401 140 M HN 0.119 nan 8.290 nan 0.000 0.440 141 Y N -0.241 120.042 120.300 -0.029 0.000 2.458 141 Y HA 0.262 4.812 4.550 0.000 0.000 0.256 141 Y C 0.330 176.226 175.900 -0.006 0.000 1.159 141 Y CA -0.923 57.177 58.100 0.000 0.000 1.261 141 Y CB -0.562 37.912 38.460 0.023 0.000 1.119 141 Y HN 0.244 nan 8.280 nan 0.000 0.524 142 E N 1.942 122.150 120.200 0.014 0.000 1.893 142 E HA 0.088 4.438 4.350 0.000 0.000 0.269 142 E C -0.361 176.235 176.600 -0.006 0.000 1.129 142 E CA -0.458 55.948 56.400 0.009 0.000 0.904 142 E CB 0.463 30.150 29.700 -0.022 0.000 1.077 142 E HN 0.049 nan 8.360 nan 0.000 0.407 143 E N 2.974 123.185 120.200 0.017 0.000 2.608 143 E HA -0.146 4.204 4.350 0.000 0.000 0.259 143 E C 0.093 176.687 176.600 -0.010 0.000 0.951 143 E CA 0.763 57.168 56.400 0.007 0.000 0.945 143 E CB 0.004 29.714 29.700 0.018 0.000 0.916 143 E HN 0.479 nan 8.360 nan 0.000 0.477 144 N N 0.906 119.596 118.700 -0.017 0.000 2.997 144 N HA -0.171 4.569 4.740 0.000 0.000 0.214 144 N C -0.791 174.698 175.510 -0.034 0.000 0.904 144 N CA 1.068 54.103 53.050 -0.024 0.000 1.021 144 N CB -1.743 36.730 38.487 -0.023 0.000 1.040 144 N HN 0.523 nan 8.380 nan 0.000 0.573 145 S N 0.324 115.997 115.700 -0.045 0.000 2.584 145 S HA 0.325 4.795 4.470 0.000 0.000 0.273 145 S C 1.349 175.907 174.600 -0.069 0.000 1.311 145 S CA -0.455 57.710 58.200 -0.059 0.000 1.034 145 S CB 2.285 65.440 63.200 -0.076 0.000 0.939 145 S HN 0.028 nan 8.310 nan 0.000 0.513 146 Q N 1.337 121.097 119.800 -0.067 0.000 2.112 146 Q HA -0.077 4.263 4.340 0.000 0.000 0.206 146 Q C -0.643 175.300 176.000 -0.096 0.000 0.987 146 Q CA 2.030 57.791 55.803 -0.071 0.000 0.858 146 Q CB -2.072 26.627 28.738 -0.064 0.000 0.905 146 Q HN 0.647 nan 8.270 nan 0.000 0.420 147 P HA -0.166 nan 4.420 nan 0.000 0.216 147 P C 1.256 178.440 177.300 -0.193 0.000 1.153 147 P CA 1.528 64.526 63.100 -0.170 0.000 0.858 147 P CB -0.074 31.503 31.700 -0.204 0.000 0.789 148 R N 0.127 120.526 120.500 -0.168 0.000 2.075 148 R HA -0.028 4.312 4.340 0.000 0.000 0.232 148 R C 2.225 178.474 176.300 -0.084 0.000 1.126 148 R CA 1.482 57.498 56.100 -0.140 0.000 0.963 148 R CB -0.883 29.360 30.300 -0.096 0.000 0.858 148 R HN 0.046 nan 8.270 nan 0.000 0.435 149 R N 0.422 120.881 120.500 -0.068 0.000 2.096 149 R HA -0.044 4.296 4.340 0.000 0.000 0.235 149 R C 1.662 177.932 176.300 -0.050 0.000 1.127 149 R CA 1.384 57.458 56.100 -0.043 0.000 0.968 149 R CB -0.727 29.549 30.300 -0.039 0.000 0.861 149 R HN 0.318 nan 8.270 nan 0.000 0.440 150 N N 1.335 119.988 118.700 -0.078 0.000 2.166 150 N HA -0.144 4.596 4.740 0.000 0.000 0.186 150 N C 1.809 177.279 175.510 -0.067 0.000 1.019 150 N CA 0.736 53.735 53.050 -0.086 0.000 0.856 150 N CB -0.295 38.130 38.487 -0.103 0.000 0.993 150 N HN 0.111 nan 8.380 nan 0.000 0.426 151 L N 1.214 122.395 121.223 -0.072 0.000 2.083 151 L HA -0.060 4.280 4.340 0.000 0.000 0.209 151 L C 1.878 178.778 176.870 0.049 0.000 1.083 151 L CA 1.662 56.492 54.840 -0.016 0.000 0.752 151 L CB -1.063 40.953 42.059 -0.072 0.000 0.899 151 L HN 0.054 nan 8.230 nan 0.000 0.433 152 T N -0.604 113.969 114.554 0.032 0.000 2.777 152 T HA -0.205 4.145 4.350 0.000 0.000 0.266 152 T C 1.869 176.608 174.700 0.065 0.000 1.040 152 T CA 1.647 63.786 62.100 0.065 0.000 1.141 152 T CB -0.176 68.725 68.868 0.055 0.000 0.868 152 T HN 0.348 nan 8.240 nan 0.000 0.444 153 K N 0.425 120.838 120.400 0.021 0.000 2.097 153 K HA -0.060 4.260 4.320 0.000 0.000 0.206 153 K C 2.045 178.625 176.600 -0.032 0.000 1.049 153 K CA 0.830 57.115 56.287 -0.003 0.000 0.933 153 K CB -0.162 32.273 32.500 -0.110 0.000 0.717 153 K HN 0.103 nan 8.250 nan 0.000 0.442 154 L N 1.265 122.461 121.223 -0.044 0.000 2.017 154 L HA -0.125 4.215 4.340 0.000 0.000 0.208 154 L C 2.296 179.192 176.870 0.044 0.000 1.073 154 L CA 1.563 56.346 54.840 -0.094 0.000 0.745 154 L CB -1.175 40.873 42.059 -0.018 0.000 0.894 154 L HN 0.166 nan 8.230 nan 0.000 0.432 155 S N -0.182 115.639 115.700 0.201 0.000 2.365 155 S HA -0.222 4.248 4.470 0.000 0.000 0.225 155 S C 1.902 176.604 174.600 0.169 0.000 1.039 155 S CA 1.376 59.743 58.200 0.279 0.000 1.033 155 S CB -0.506 62.814 63.200 0.199 0.000 0.887 155 S HN 0.304 nan 8.310 nan 0.000 0.447 156 L N 1.804 123.072 121.223 0.075 0.000 2.046 156 L HA -0.001 4.339 4.340 0.000 0.000 0.208 156 L C 1.934 178.686 176.870 -0.196 0.000 1.077 156 L CA 1.531 56.341 54.840 -0.050 0.000 0.747 156 L CB -0.681 41.427 42.059 0.081 0.000 0.896 156 L HN 0.321 nan 8.230 nan 0.000 0.432 157 I N -1.796 118.749 120.570 -0.041 0.000 2.226 157 I HA -0.307 3.863 4.170 0.000 0.000 0.245 157 I C 2.179 178.275 176.117 -0.036 0.000 1.100 157 I CA 1.041 62.328 61.300 -0.022 0.000 1.374 157 I CB -0.402 37.516 38.000 -0.136 0.000 1.057 157 I HN 0.138 nan 8.210 nan 0.000 0.413 158 F N 0.552 120.519 119.950 0.029 0.000 2.161 158 F HA -0.236 4.291 4.527 0.000 0.000 0.300 158 F C 2.921 178.762 175.800 0.068 0.000 1.089 158 F CA 1.612 59.641 58.000 0.049 0.000 1.282 158 F CB -0.880 38.144 39.000 0.040 0.000 1.010 158 F HN -0.002 nan 8.300 nan 0.000 0.485 159 S N -1.070 114.739 115.700 0.181 0.000 2.355 159 S HA -0.189 4.281 4.470 0.000 0.000 0.222 159 S C 2.133 176.844 174.600 0.186 0.000 1.031 159 S CA 1.257 59.530 58.200 0.121 0.000 0.993 159 S CB -0.352 62.858 63.200 0.018 0.000 0.859 159 S HN 0.363 nan 8.310 nan 0.000 0.453 160 H N 0.957 120.150 119.070 0.206 0.000 2.387 160 H HA 0.059 4.615 4.556 0.000 0.000 0.299 160 H C 2.170 177.621 175.328 0.205 0.000 1.090 160 H CA 1.463 57.640 56.048 0.215 0.000 1.332 160 H CB -0.629 29.266 29.762 0.222 0.000 1.386 160 H HN 0.458 nan 8.280 nan 0.000 0.516 161 M N -0.324 119.477 119.600 0.334 0.000 2.086 161 M HA -0.132 4.348 4.480 0.000 0.000 0.261 161 M C 2.355 178.905 176.300 0.416 0.000 1.067 161 M CA 1.132 56.650 55.300 0.362 0.000 1.116 161 M CB -0.265 32.488 32.600 0.255 0.000 1.348 161 M HN 0.145 nan 8.290 nan 0.000 0.407 162 L N 0.813 122.230 121.223 0.323 0.000 2.046 162 L HA -0.081 4.259 4.340 0.000 0.000 0.208 162 L C 2.504 179.408 176.870 0.057 0.000 1.077 162 L CA 2.135 57.105 54.840 0.215 0.000 0.747 162 L CB -0.977 41.189 42.059 0.178 0.000 0.896 162 L HN 0.202 nan 8.230 nan 0.000 0.432 163 A N -0.761 122.103 122.820 0.073 0.000 1.877 163 A HA -0.267 4.053 4.320 0.000 0.000 0.216 163 A C 2.340 179.667 177.584 -0.428 0.000 1.186 163 A CA 1.774 53.806 52.037 -0.009 0.000 0.620 163 A CB -0.783 18.347 19.000 0.217 0.000 0.822 163 A HN 0.628 nan 8.150 nan 0.000 0.443 164 E N -0.537 119.300 120.200 -0.606 0.000 2.058 164 E HA -0.226 4.124 4.350 0.000 0.000 0.194 164 E C 1.942 178.259 176.600 -0.471 0.000 0.997 164 E CA 1.482 57.197 56.400 -1.141 0.000 0.801 164 E CB -0.234 29.264 29.700 -0.337 0.000 0.746 164 E HN 0.433 nan 8.360 nan 0.000 0.450 165 L N 1.522 122.678 121.223 -0.113 0.000 2.042 165 L HA -0.199 4.142 4.340 0.000 0.000 0.210 165 L C 2.081 178.951 176.870 0.000 0.000 1.076 165 L CA 1.936 56.739 54.840 -0.062 0.000 0.749 165 L CB -0.244 41.629 42.059 -0.311 0.000 0.893 165 L HN -0.003 nan 8.230 nan 0.000 0.432 166 K N -0.966 119.328 120.400 -0.177 0.000 2.211 166 K HA -0.021 4.299 4.320 0.000 0.000 0.203 166 K C 1.942 178.533 176.600 -0.015 0.000 1.050 166 K CA 0.926 57.098 56.287 -0.192 0.000 0.945 166 K CB -0.471 31.852 32.500 -0.296 0.000 0.732 166 K HN 0.554 nan 8.250 nan 0.000 0.451 167 G N 1.020 109.771 108.800 -0.083 0.000 2.421 167 G HA2 -0.138 3.822 3.960 0.000 0.000 0.217 167 G HA3 -0.138 3.822 3.960 0.000 0.000 0.217 167 G C 1.354 176.331 174.900 0.127 0.000 1.143 167 G CA 0.284 45.461 45.100 0.128 0.000 0.784 167 G HN 0.049 nan 8.290 nan 0.000 0.541 168 I N -0.456 120.065 120.570 -0.082 0.000 2.585 168 I HA 0.245 4.415 4.170 0.000 0.000 0.254 168 I C 0.529 176.465 176.117 -0.302 0.000 1.129 168 I CA 0.261 61.402 61.300 -0.265 0.000 1.455 168 I CB -0.645 36.986 38.000 -0.614 0.000 1.111 168 I HN 0.017 nan 8.210 nan 0.000 0.433 169 F N 3.472 123.440 119.950 0.029 0.000 2.701 169 F HA 0.318 4.845 4.527 0.001 0.000 0.315 169 F C -2.088 173.825 175.800 0.188 0.000 1.277 169 F CA -2.184 55.896 58.000 0.134 0.000 1.180 169 F CB 0.048 39.169 39.000 0.203 0.000 1.273 169 F HN -0.081 nan 8.300 nan 0.000 0.532 170 P HA 0.074 nan 4.420 nan 0.000 0.276 170 P C 0.414 177.816 177.300 0.169 0.000 1.235 170 P CA 0.542 63.750 63.100 0.179 0.000 0.772 170 P CB 1.719 33.465 31.700 0.077 0.000 0.871 171 S N 2.246 118.066 115.700 0.199 0.000 2.929 171 S HA -0.187 4.284 4.470 0.000 0.000 0.271 171 S C 1.200 175.840 174.600 0.066 0.000 1.295 171 S CA 1.751 60.015 58.200 0.107 0.000 1.277 171 S CB -1.904 61.329 63.200 0.055 0.000 1.557 171 S HN 1.045 nan 8.310 nan 0.000 0.666 172 G N -1.042 107.820 108.800 0.104 0.000 2.213 172 G HA2 -0.244 3.716 3.960 0.000 0.000 0.236 172 G HA3 -0.244 3.716 3.960 0.000 0.000 0.236 172 G C -0.292 174.821 174.900 0.356 0.000 0.991 172 G CA 0.238 45.386 45.100 0.079 0.000 0.629 172 G HN 0.691 nan 8.290 nan 0.000 0.517 173 L N 0.801 122.199 121.223 0.292 0.000 2.309 173 L HA 0.748 5.088 4.340 0.000 0.000 0.282 173 L C 0.362 177.353 176.870 0.202 0.000 1.036 173 L CA -1.584 53.438 54.840 0.304 0.000 0.806 173 L CB 0.913 43.004 42.059 0.053 0.000 1.220 173 L HN 0.172 nan 8.230 nan 0.000 0.429 174 F N 3.427 123.380 119.950 0.005 0.000 2.602 174 F HA 0.061 4.588 4.527 -0.000 0.000 0.385 174 F C 0.868 176.493 175.800 -0.292 0.000 1.063 174 F CA 0.702 58.339 58.000 -0.604 0.000 1.233 174 F CB 0.238 38.984 39.000 -0.423 0.000 1.067 174 F HN 0.582 nan 8.300 nan 0.000 0.564 175 Q N 4.027 123.143 119.800 -1.141 0.000 2.057 175 Q HA 0.160 4.500 4.340 0.000 0.000 0.216 175 Q C 1.700 177.193 176.000 -0.846 0.000 0.788 175 Q CA 0.307 55.637 55.803 -0.788 0.000 1.053 175 Q CB 1.061 29.588 28.738 -0.352 0.000 1.210 175 Q HN 0.994 nan 8.270 nan 0.000 0.455 176 G N 2.297 110.170 108.800 -1.545 0.000 2.442 176 G HA2 -0.279 3.682 3.960 0.000 0.000 0.219 176 G HA3 -0.279 3.682 3.960 0.000 0.000 0.219 176 G C 1.203 175.931 174.900 -0.287 0.000 1.141 176 G CA 1.352 46.017 45.100 -0.725 0.000 0.763 176 G HN 0.499 nan 8.290 nan 0.000 0.554 177 D N 0.752 120.965 120.400 -0.311 0.000 2.263 177 D HA -0.138 4.502 4.640 0.000 0.000 0.208 177 D C 1.847 178.146 176.300 -0.001 0.000 0.971 177 D CA 1.632 55.635 54.000 0.006 0.000 0.867 177 D CB -0.749 40.115 40.800 0.106 0.000 0.929 177 D HN 0.444 nan 8.370 nan 0.000 0.492 178 T N -3.106 111.397 114.554 -0.085 0.000 3.174 178 T HA 0.194 4.545 4.350 0.000 0.000 0.269 178 T C 0.240 174.915 174.700 -0.042 0.000 1.017 178 T CA -0.926 61.145 62.100 -0.048 0.000 0.899 178 T CB -1.025 67.795 68.868 -0.081 0.000 1.077 178 T HN 0.011 nan 8.240 nan 0.000 0.552 179 F N 3.353 123.215 119.950 -0.147 0.000 2.607 179 F HA 0.291 4.818 4.527 -0.000 0.000 0.374 179 F C 0.714 176.465 175.800 -0.081 0.000 1.104 179 F CA -0.581 57.343 58.000 -0.127 0.000 1.296 179 F CB 0.519 39.431 39.000 -0.148 0.000 1.085 179 F HN 0.020 nan 8.300 nan 0.000 0.584 180 R N 7.533 127.534 120.500 -0.832 0.000 2.296 180 R HA 0.319 4.659 4.340 0.000 0.000 0.327 180 R C -0.492 175.587 176.300 -0.369 0.000 1.137 180 R CA -0.441 55.378 56.100 -0.468 0.000 1.020 180 R CB 0.187 30.252 30.300 -0.391 0.000 1.110 180 R HN 0.615 nan 8.270 nan 0.000 0.499 181 I N 2.448 123.001 120.570 -0.028 0.000 2.598 181 I HA -0.103 4.068 4.170 0.000 0.000 0.284 181 I C 1.442 177.560 176.117 0.001 0.000 1.140 181 I CA 0.352 61.708 61.300 0.093 0.000 1.420 181 I CB 1.283 39.406 38.000 0.205 0.000 1.387 181 I HN 0.647 nan 8.210 nan 0.000 0.553 182 T N 4.572 119.115 114.554 -0.018 0.000 2.777 182 T HA -0.066 4.284 4.350 0.000 0.000 0.266 182 T C 0.800 175.495 174.700 -0.009 0.000 1.040 182 T CA 1.031 63.109 62.100 -0.037 0.000 1.141 182 T CB -0.036 68.801 68.868 -0.051 0.000 0.868 182 T HN 0.354 nan 8.240 nan 0.000 0.444 183 K N 1.712 122.117 120.400 0.008 0.000 2.276 183 K HA 0.571 4.891 4.320 0.000 0.000 0.285 183 K C 1.155 177.768 176.600 0.020 0.000 1.062 183 K CA -0.296 56.008 56.287 0.027 0.000 0.918 183 K CB 1.056 33.591 32.500 0.058 0.000 1.055 183 K HN 0.119 nan 8.250 nan 0.000 0.477 184 A N 3.885 126.716 122.820 0.019 0.000 1.884 184 A HA -0.250 4.070 4.320 0.000 0.000 0.219 184 A C 1.422 178.992 177.584 -0.024 0.000 1.197 184 A CA 1.951 53.994 52.037 0.010 0.000 0.637 184 A CB -0.260 18.750 19.000 0.018 0.000 0.827 184 A HN 0.740 nan 8.150 nan 0.000 0.450 185 D N 0.026 120.395 120.400 -0.052 0.000 2.104 185 D HA -0.117 4.524 4.640 0.000 0.000 0.194 185 D C 2.251 178.225 176.300 -0.543 0.000 0.994 185 D CA 1.703 55.573 54.000 -0.218 0.000 0.830 185 D CB -0.644 40.069 40.800 -0.145 0.000 0.959 185 D HN 0.468 nan 8.370 nan 0.000 0.452 186 A N 1.300 123.837 122.820 -0.472 0.000 1.940 186 A HA -0.080 4.240 4.320 0.000 0.000 0.219 186 A C 2.368 180.035 177.584 0.138 0.000 1.176 186 A CA 2.370 54.151 52.037 -0.426 0.000 0.631 186 A CB -0.734 18.216 19.000 -0.083 0.000 0.814 186 A HN 0.252 nan 8.150 nan 0.000 0.446 187 A N -0.626 122.265 122.820 0.118 0.000 1.883 187 A HA -0.205 4.116 4.320 0.000 0.000 0.217 187 A C 2.050 179.734 177.584 0.167 0.000 1.186 187 A CA 1.853 54.007 52.037 0.195 0.000 0.624 187 A CB -0.497 18.563 19.000 0.101 0.000 0.822 187 A HN 0.456 nan 8.150 nan 0.000 0.444 188 E N -0.923 119.309 120.200 0.053 0.000 2.051 188 E HA -0.186 4.165 4.350 0.000 0.000 0.192 188 E C 1.789 178.401 176.600 0.019 0.000 0.991 188 E CA 1.312 57.727 56.400 0.025 0.000 0.799 188 E CB -0.459 29.236 29.700 -0.009 0.000 0.748 188 E HN 0.665 nan 8.360 nan 0.000 0.449 189 F N 0.400 120.268 119.950 -0.137 0.000 2.126 189 F HA -0.232 4.296 4.527 0.001 0.000 0.299 189 F C 2.281 178.029 175.800 -0.087 0.000 1.096 189 F CA 1.744 59.676 58.000 -0.113 0.000 1.255 189 F CB -0.330 38.568 39.000 -0.172 0.000 0.997 189 F HN 0.143 nan 8.300 nan 0.000 0.479 190 W N 2.984 124.209 121.300 -0.125 0.000 2.379 190 W HA -0.190 4.470 4.660 0.000 0.000 0.307 190 W C 2.436 178.819 176.519 -0.225 0.000 1.200 190 W CA 2.290 59.496 57.345 -0.231 0.000 1.297 190 W CB -0.418 29.034 29.460 -0.014 0.000 1.140 190 W HN 0.144 nan 8.180 nan 0.000 0.507 191 R N 0.649 121.219 120.500 0.116 0.000 2.120 191 R HA -0.149 4.192 4.340 0.000 0.000 0.234 191 R C 2.184 178.388 176.300 -0.161 0.000 1.123 191 R CA 1.673 57.795 56.100 0.036 0.000 0.975 191 R CB -0.959 29.394 30.300 0.089 0.000 0.866 191 R HN 0.091 nan 8.270 nan 0.000 0.446 192 K N 0.937 121.181 120.400 -0.259 0.000 2.155 192 K HA 0.003 4.324 4.320 0.000 0.000 0.203 192 K C 1.949 178.252 176.600 -0.495 0.000 1.052 192 K CA 1.136 57.239 56.287 -0.307 0.000 0.948 192 K CB 0.015 32.359 32.500 -0.260 0.000 0.728 192 K HN 0.267 nan 8.250 nan 0.000 0.448 193 A N -0.304 121.994 122.820 -0.870 0.000 1.956 193 A HA 0.122 4.443 4.320 0.000 0.000 0.212 193 A C 0.984 177.831 177.584 -1.230 0.000 1.188 193 A CA 0.434 51.727 52.037 -1.239 0.000 0.675 193 A CB 0.052 17.840 19.000 -2.020 0.000 0.845 193 A HN 0.314 nan 8.150 nan 0.000 0.455 194 F N -1.278 118.290 119.950 -0.637 0.000 2.798 194 F HA 0.438 4.965 4.527 0.000 0.000 0.328 194 F C 1.684 177.324 175.800 -0.266 0.000 1.098 194 F CA -0.268 57.408 58.000 -0.540 0.000 1.172 194 F CB -0.206 38.223 39.000 -0.952 0.000 1.072 194 F HN 0.390 nan 8.300 nan 0.000 0.555 195 G N 1.525 110.274 108.800 -0.085 0.000 2.602 195 G HA2 -0.360 3.600 3.960 0.000 0.000 0.310 195 G HA3 -0.360 3.600 3.960 0.000 0.000 0.310 195 G C 0.971 175.987 174.900 0.193 0.000 1.183 195 G CA 0.764 45.889 45.100 0.042 0.000 0.979 195 G HN 0.388 nan 8.290 nan 0.000 0.545 196 E N 1.290 121.609 120.200 0.198 0.000 2.501 196 E HA 0.156 4.506 4.350 0.000 0.000 0.201 196 E C 0.470 177.256 176.600 0.309 0.000 1.016 196 E CA -0.214 56.336 56.400 0.250 0.000 0.920 196 E CB 0.308 30.108 29.700 0.167 0.000 1.023 196 E HN 0.490 nan 8.360 nan 0.000 0.474 197 K N 0.637 121.232 120.400 0.325 0.000 2.469 197 K HA 0.033 4.353 4.320 0.000 0.000 0.274 197 K C 0.819 177.682 176.600 0.439 0.000 0.983 197 K CA 0.406 56.885 56.287 0.321 0.000 0.974 197 K CB 0.598 33.230 32.500 0.220 0.000 0.913 197 K HN -0.124 nan 8.250 nan 0.000 0.493 198 T N 1.184 115.943 114.554 0.342 0.000 3.037 198 T HA 0.154 4.504 4.350 0.000 0.000 0.252 198 T C 0.342 175.208 174.700 0.276 0.000 1.073 198 T CA 0.249 62.505 62.100 0.261 0.000 1.091 198 T CB 0.065 69.093 68.868 0.267 0.000 0.935 198 T HN 0.501 nan 8.240 nan 0.000 0.488 199 I N 1.762 122.510 120.570 0.296 0.000 2.692 199 I HA 0.539 4.709 4.170 0.000 0.000 0.293 199 I C -1.772 174.431 176.117 0.145 0.000 1.200 199 I CA -1.130 60.320 61.300 0.250 0.000 1.036 199 I CB 1.944 40.068 38.000 0.206 0.000 1.258 199 I HN -0.076 nan 8.210 nan 0.000 0.421 200 V N 3.489 123.481 119.914 0.131 0.000 3.040 200 V HA 0.761 4.881 4.120 0.000 0.000 0.312 200 V C -2.910 173.333 176.094 0.249 0.000 1.115 200 V CA -2.351 59.955 62.300 0.011 0.000 0.998 200 V CB 1.559 33.053 31.823 -0.549 0.000 1.042 200 V HN 0.525 nan 8.190 nan 0.000 0.433 201 P HA 0.083 nan 4.420 nan 0.000 0.274 201 P C 0.382 177.749 177.300 0.112 0.000 1.231 201 P CA -0.133 63.044 63.100 0.128 0.000 0.790 201 P CB 0.509 32.239 31.700 0.049 0.000 0.951 202 W N 3.350 124.638 121.300 -0.020 0.000 2.317 202 W HA -0.262 4.399 4.660 0.001 0.000 0.318 202 W C 0.943 177.534 176.519 0.120 0.000 1.227 202 W CA 1.593 58.981 57.345 0.072 0.000 1.269 202 W CB -0.489 28.972 29.460 0.003 0.000 1.155 202 W HN 0.237 nan 8.180 nan 0.000 0.484 203 K N 0.733 120.985 120.400 -0.247 0.000 2.074 203 K HA -0.216 4.104 4.320 0.000 0.000 0.209 203 K C 2.411 178.858 176.600 -0.256 0.000 1.048 203 K CA 2.105 58.204 56.287 -0.314 0.000 0.926 203 K CB -1.260 31.190 32.500 -0.084 0.000 0.713 203 K HN 0.098 nan 8.250 nan 0.000 0.444 204 S N -0.335 115.295 115.700 -0.118 0.000 2.368 204 S HA -0.134 4.336 4.470 0.000 0.000 0.225 204 S C 1.821 176.428 174.600 0.010 0.000 1.030 204 S CA 0.918 59.097 58.200 -0.036 0.000 0.999 204 S CB -0.386 62.812 63.200 -0.003 0.000 0.844 204 S HN 0.342 nan 8.310 nan 0.000 0.459 205 F N 2.742 122.574 119.950 -0.197 0.000 2.113 205 F HA 0.092 4.619 4.527 0.000 0.000 0.297 205 F C 2.505 178.203 175.800 -0.169 0.000 1.103 205 F CA 1.715 59.666 58.000 -0.081 0.000 1.248 205 F CB -0.568 38.373 39.000 -0.098 0.000 0.999 205 F HN 0.100 nan 8.300 nan 0.000 0.475 206 R N 0.515 120.620 120.500 -0.657 0.000 2.094 206 R HA -0.232 4.109 4.340 0.000 0.000 0.239 206 R C 2.205 178.290 176.300 -0.358 0.000 1.137 206 R CA 2.449 58.105 56.100 -0.739 0.000 0.943 206 R CB -0.642 29.068 30.300 -0.983 0.000 0.850 206 R HN 0.476 nan 8.270 nan 0.000 0.433 207 Q N -0.510 119.139 119.800 -0.250 0.000 2.096 207 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 207 Q C 2.161 178.132 176.000 -0.049 0.000 0.982 207 Q CA 1.794 57.535 55.803 -0.104 0.000 0.850 207 Q CB -0.209 28.480 28.738 -0.083 0.000 0.901 207 Q HN 0.429 nan 8.270 nan 0.000 0.422 208 A N 0.965 123.738 122.820 -0.078 0.000 1.902 208 A HA -0.172 4.148 4.320 0.000 0.000 0.217 208 A C 2.082 179.733 177.584 0.112 0.000 1.181 208 A CA 1.230 53.229 52.037 -0.062 0.000 0.623 208 A CB -0.620 18.250 19.000 -0.218 0.000 0.818 208 A HN 0.337 nan 8.150 nan 0.000 0.443 209 L N -0.695 120.514 121.223 -0.024 0.000 2.046 209 L HA -0.184 4.156 4.340 0.000 0.000 0.208 209 L C 2.379 179.234 176.870 -0.024 0.000 1.077 209 L CA 2.598 57.381 54.840 -0.094 0.000 0.747 209 L CB -0.808 40.989 42.059 -0.436 0.000 0.896 209 L HN 0.646 nan 8.230 nan 0.000 0.432 210 H N -0.593 118.411 119.070 -0.110 0.000 2.422 210 H HA -0.156 4.401 4.556 0.000 0.000 0.298 210 H C 1.673 176.981 175.328 -0.035 0.000 1.098 210 H CA 1.623 57.634 56.048 -0.062 0.000 1.315 210 H CB 0.390 30.110 29.762 -0.068 0.000 1.382 210 H HN 0.429 nan 8.280 nan 0.000 0.523 211 E N 0.180 120.338 120.200 -0.070 0.000 2.204 211 E HA -0.080 4.270 4.350 0.000 0.000 0.195 211 E C 2.327 178.857 176.600 -0.117 0.000 0.990 211 E CA 0.632 56.968 56.400 -0.106 0.000 0.821 211 E CB 0.153 29.834 29.700 -0.031 0.000 0.750 211 E HN 0.394 nan 8.360 nan 0.000 0.477 212 V N -0.253 119.608 119.914 -0.088 0.000 2.788 212 V HA -0.003 4.117 4.120 0.000 0.000 0.241 212 V C 0.521 176.342 176.094 -0.455 0.000 1.083 212 V CA 0.564 62.750 62.300 -0.190 0.000 1.103 212 V CB 0.088 31.891 31.823 -0.033 0.000 0.800 212 V HN 0.160 nan 8.190 nan 0.000 0.476 213 H N 0.506 119.478 119.070 -0.163 0.000 2.736 213 H HA 0.359 4.915 4.556 0.001 0.000 0.271 213 H C -2.707 172.535 175.328 -0.144 0.000 1.184 213 H CA -2.641 53.291 56.048 -0.193 0.000 1.378 213 H CB 0.980 30.561 29.762 -0.301 0.000 1.428 213 H HN 0.236 nan 8.280 nan 0.000 0.500 214 P HA -0.021 nan 4.420 nan 0.000 0.261 214 P C 0.247 177.651 177.300 0.173 0.000 1.183 214 P CA 0.465 63.502 63.100 -0.104 0.000 0.761 214 P CB 0.576 32.206 31.700 -0.117 0.000 0.785 215 I N 2.650 123.483 120.570 0.438 0.000 2.312 215 I HA 0.056 4.226 4.170 0.000 0.000 0.291 215 I C 1.541 177.797 176.117 0.232 0.000 1.031 215 I CA 0.120 61.593 61.300 0.288 0.000 1.293 215 I CB 0.872 39.006 38.000 0.223 0.000 1.403 215 I HN 0.329 nan 8.210 nan 0.000 0.484 216 S N 3.287 119.097 115.700 0.183 0.000 2.419 216 S HA -0.104 4.366 4.470 0.000 0.000 0.235 216 S C 0.704 175.367 174.600 0.106 0.000 1.019 216 S CA 1.345 59.627 58.200 0.137 0.000 0.982 216 S CB -0.080 63.189 63.200 0.114 0.000 0.789 216 S HN 0.900 nan 8.310 nan 0.000 0.490 217 S N -2.576 113.187 115.700 0.106 0.000 2.655 217 S HA 0.572 5.042 4.470 0.000 0.000 0.266 217 S C 0.833 175.484 174.600 0.085 0.000 1.149 217 S CA -0.282 57.965 58.200 0.078 0.000 0.818 217 S CB 0.834 64.078 63.200 0.073 0.000 1.130 217 S HN 0.103 nan 8.310 nan 0.000 0.476 218 G N 0.312 109.153 108.800 0.068 0.000 2.402 218 G HA2 0.026 3.986 3.960 0.000 0.000 0.216 218 G HA3 0.026 3.986 3.960 0.000 0.000 0.216 218 G C 1.136 176.096 174.900 0.101 0.000 1.162 218 G CA 0.763 45.910 45.100 0.079 0.000 0.777 218 G HN 0.611 nan 8.290 nan 0.000 0.539 219 L N 0.041 121.317 121.223 0.089 0.000 2.093 219 L HA -0.025 4.315 4.340 0.000 0.000 0.208 219 L C 2.761 179.714 176.870 0.138 0.000 1.085 219 L CA 1.441 56.337 54.840 0.092 0.000 0.755 219 L CB -0.282 41.818 42.059 0.067 0.000 0.904 219 L HN 0.361 nan 8.230 nan 0.000 0.435 220 E N 0.342 120.641 120.200 0.166 0.000 2.106 220 E HA -0.226 4.124 4.350 0.000 0.000 0.192 220 E C 2.207 179.008 176.600 0.335 0.000 0.984 220 E CA 1.069 57.631 56.400 0.269 0.000 0.806 220 E CB 0.039 29.896 29.700 0.263 0.000 0.750 220 E HN 0.446 nan 8.360 nan 0.000 0.458 221 A N 0.903 123.875 122.820 0.254 0.000 1.902 221 A HA -0.182 4.138 4.320 0.000 0.000 0.217 221 A C 2.126 179.859 177.584 0.248 0.000 1.181 221 A CA 1.518 53.741 52.037 0.310 0.000 0.623 221 A CB -0.364 18.822 19.000 0.310 0.000 0.818 221 A HN 0.278 nan 8.150 nan 0.000 0.443 222 M N -0.430 119.261 119.600 0.151 0.000 2.175 222 M HA -0.025 4.455 4.480 0.000 0.000 0.264 222 M C 2.454 178.784 176.300 0.051 0.000 1.063 222 M CA 1.315 56.633 55.300 0.030 0.000 1.119 222 M CB -1.610 31.012 32.600 0.036 0.000 1.377 222 M HN 0.480 nan 8.290 nan 0.000 0.415 223 A N 0.133 123.066 122.820 0.190 0.000 1.902 223 A HA -0.143 4.177 4.320 0.000 0.000 0.217 223 A C 2.224 180.066 177.584 0.429 0.000 1.181 223 A CA 1.317 53.544 52.037 0.316 0.000 0.623 223 A CB -0.898 18.326 19.000 0.374 0.000 0.818 223 A HN 0.405 nan 8.150 nan 0.000 0.443 224 L N 0.171 121.582 121.223 0.313 0.000 2.017 224 L HA -0.150 4.191 4.340 0.000 0.000 0.208 224 L C 2.308 179.041 176.870 -0.229 0.000 1.073 224 L CA 2.652 57.363 54.840 -0.215 0.000 0.745 224 L CB -0.611 41.220 42.059 -0.380 0.000 0.894 224 L HN 0.467 nan 8.230 nan 0.000 0.432 225 K N -0.632 119.540 120.400 -0.379 0.000 2.032 225 K HA -0.197 4.123 4.320 0.000 0.000 0.209 225 K C 2.159 178.560 176.600 -0.332 0.000 1.048 225 K CA 1.858 57.646 56.287 -0.833 0.000 0.927 225 K CB -0.272 31.319 32.500 -1.515 0.000 0.712 225 K HN 0.612 nan 8.250 nan 0.000 0.441 226 S N -0.337 115.291 115.700 -0.120 0.000 2.419 226 S HA -0.115 4.355 4.470 0.000 0.000 0.233 226 S C 1.859 176.608 174.600 0.248 0.000 1.016 226 S CA 1.731 59.984 58.200 0.088 0.000 0.974 226 S CB -0.539 62.751 63.200 0.149 0.000 0.786 226 S HN 0.329 nan 8.310 nan 0.000 0.492 227 T N 2.577 117.260 114.554 0.215 0.000 2.809 227 T HA 0.236 4.586 4.350 0.000 0.000 0.260 227 T C 1.769 176.585 174.700 0.194 0.000 1.039 227 T CA 1.295 63.575 62.100 0.301 0.000 1.141 227 T CB -0.330 68.820 68.868 0.469 0.000 0.869 227 T HN 0.406 nan 8.240 nan 0.000 0.437 228 I N 0.920 121.487 120.570 -0.005 0.000 2.500 228 I HA -0.010 4.161 4.170 0.000 0.000 0.252 228 I C 1.119 177.246 176.117 0.017 0.000 1.142 228 I CA 0.690 61.961 61.300 -0.049 0.000 1.451 228 I CB -0.204 37.601 38.000 -0.325 0.000 1.093 228 I HN 0.100 nan 8.210 nan 0.000 0.430 229 D N 1.822 122.231 120.400 0.014 0.000 2.671 229 D HA 0.032 4.673 4.640 0.000 0.000 0.228 229 D C 1.218 177.630 176.300 0.187 0.000 1.102 229 D CA 0.008 54.048 54.000 0.067 0.000 1.044 229 D CB 0.310 41.096 40.800 -0.023 0.000 1.113 229 D HN -0.052 nan 8.370 nan 0.000 0.480 230 L N 1.386 122.714 121.223 0.175 0.000 2.079 230 L HA -0.152 4.189 4.340 0.000 0.000 0.210 230 L C 2.578 179.663 176.870 0.358 0.000 1.081 230 L CA 1.771 56.748 54.840 0.229 0.000 0.752 230 L CB -1.216 40.821 42.059 -0.037 0.000 0.896 230 L HN 0.458 nan 8.230 nan 0.000 0.433 231 T N -6.005 108.697 114.554 0.246 0.000 3.129 231 T HA -0.028 4.322 4.350 0.000 0.000 0.251 231 T C 1.033 175.782 174.700 0.082 0.000 1.117 231 T CA 0.274 62.481 62.100 0.178 0.000 1.034 231 T CB -1.077 67.888 68.868 0.161 0.000 0.968 231 T HN 0.275 nan 8.240 nan 0.000 0.526 232 C N 3.501 122.859 119.300 0.097 0.000 3.899 232 C HA -0.111 4.349 4.460 0.000 0.000 0.297 232 C C 1.006 175.986 174.990 -0.015 0.000 1.371 232 C CA 0.652 59.676 59.018 0.010 0.000 2.088 232 C CB -2.866 24.833 27.740 -0.069 0.000 1.346 232 C HN 0.974 nan 8.230 nan 0.000 0.658 233 N N -1.368 117.352 118.700 0.035 0.000 2.241 233 N HA 0.146 4.886 4.740 0.000 0.000 0.238 233 N C 0.120 175.665 175.510 0.059 0.000 1.244 233 N CA 0.420 53.505 53.050 0.058 0.000 0.880 233 N CB 0.095 38.651 38.487 0.115 0.000 1.179 233 N HN 0.529 nan 8.380 nan 0.000 0.513 234 D N -0.892 119.500 120.400 -0.015 0.000 3.077 234 D HA -0.234 4.406 4.640 0.000 0.000 0.217 234 D C -0.994 175.241 176.300 -0.108 0.000 1.162 234 D CA 1.162 55.109 54.000 -0.088 0.000 0.943 234 D CB -1.429 39.269 40.800 -0.171 0.000 1.122 234 D HN 0.441 nan 8.370 nan 0.000 0.413 235 Y N -0.652 119.717 120.300 0.116 0.000 2.562 235 Y HA 0.553 5.103 4.550 0.000 0.000 0.343 235 Y C 0.598 176.582 175.900 0.139 0.000 1.025 235 Y CA -1.024 57.158 58.100 0.136 0.000 1.082 235 Y CB 1.332 39.854 38.460 0.103 0.000 1.264 235 Y HN -0.207 nan 8.280 nan 0.000 0.478 236 I N 2.390 123.152 120.570 0.320 0.000 2.390 236 I HA 0.226 4.396 4.170 0.000 0.000 0.283 236 I C -0.114 176.141 176.117 0.230 0.000 1.016 236 I CA -0.697 60.701 61.300 0.163 0.000 1.151 236 I CB 0.867 38.790 38.000 -0.128 0.000 1.293 236 I HN 0.627 nan 8.210 nan 0.000 0.458 237 S N 4.650 120.472 115.700 0.204 0.000 2.632 237 S HA 0.280 4.750 4.470 0.000 0.000 0.271 237 S C 1.164 175.707 174.600 -0.095 0.000 1.260 237 S CA -0.567 57.726 58.200 0.155 0.000 1.010 237 S CB 2.255 65.579 63.200 0.207 0.000 0.965 237 S HN 0.420 nan 8.310 nan 0.000 0.534 238 V N 1.801 121.479 119.914 -0.393 0.000 2.688 238 V HA -0.087 4.033 4.120 0.000 0.000 0.256 238 V C 1.599 177.287 176.094 -0.677 0.000 1.084 238 V CA 2.096 63.822 62.300 -0.957 0.000 1.103 238 V CB -1.133 30.130 31.823 -0.934 0.000 0.688 238 V HN 0.889 nan 8.190 nan 0.000 0.480 239 F N 1.276 120.772 119.950 -0.756 0.000 2.098 239 F HA -0.093 4.434 4.527 0.000 0.000 0.294 239 F C 2.298 177.980 175.800 -0.197 0.000 1.107 239 F CA 2.258 59.880 58.000 -0.630 0.000 1.234 239 F CB -0.184 38.532 39.000 -0.474 0.000 1.002 239 F HN 0.236 nan 8.300 nan 0.000 0.472 240 E N -0.423 119.818 120.200 0.068 0.000 2.110 240 E HA -0.238 4.112 4.350 0.000 0.000 0.193 240 E C 2.047 178.660 176.600 0.021 0.000 0.988 240 E CA 1.437 57.868 56.400 0.053 0.000 0.804 240 E CB -0.496 29.282 29.700 0.130 0.000 0.745 240 E HN 0.505 nan 8.360 nan 0.000 0.458 241 F N 2.223 122.092 119.950 -0.135 0.000 2.134 241 F HA -0.220 4.308 4.527 0.001 0.000 0.299 241 F C 1.867 177.702 175.800 0.059 0.000 1.097 241 F CA 1.945 59.942 58.000 -0.006 0.000 1.264 241 F CB -0.206 38.756 39.000 -0.063 0.000 1.001 241 F HN -0.079 nan 8.300 nan 0.000 0.479 242 D N 0.276 120.601 120.400 -0.125 0.000 2.097 242 D HA -0.216 4.425 4.640 0.000 0.000 0.195 242 D C 2.298 178.466 176.300 -0.220 0.000 0.989 242 D CA 2.038 55.941 54.000 -0.162 0.000 0.827 242 D CB -0.310 40.484 40.800 -0.010 0.000 0.966 242 D HN 0.418 nan 8.370 nan 0.000 0.456 243 I N -0.347 120.052 120.570 -0.284 0.000 2.163 243 I HA -0.235 3.936 4.170 0.000 0.000 0.243 243 I C 2.130 178.151 176.117 -0.160 0.000 1.085 243 I CA 0.861 62.002 61.300 -0.266 0.000 1.347 243 I CB -0.438 37.381 38.000 -0.302 0.000 1.044 243 I HN 0.084 nan 8.210 nan 0.000 0.408 244 F N 2.124 121.976 119.950 -0.163 0.000 2.095 244 F HA -0.287 4.240 4.527 0.000 0.000 0.298 244 F C 2.837 178.659 175.800 0.037 0.000 1.104 244 F CA 2.283 60.283 58.000 0.000 0.000 1.232 244 F CB -0.499 38.527 39.000 0.043 0.000 0.987 244 F HN 0.130 nan 8.300 nan 0.000 0.475 245 T N -1.851 112.701 114.554 -0.003 0.000 2.915 245 T HA -0.140 4.211 4.350 0.000 0.000 0.269 245 T C 2.155 176.820 174.700 -0.058 0.000 1.071 245 T CA 1.124 63.217 62.100 -0.013 0.000 1.132 245 T CB -0.511 68.303 68.868 -0.091 0.000 0.878 245 T HN 0.335 nan 8.240 nan 0.000 0.479 246 R N 0.567 120.988 120.500 -0.133 0.000 2.073 246 R HA 0.172 4.513 4.340 0.000 0.000 0.229 246 R C 2.435 178.625 176.300 -0.183 0.000 1.120 246 R CA 0.811 56.837 56.100 -0.123 0.000 0.967 246 R CB -0.409 29.806 30.300 -0.141 0.000 0.862 246 R HN 0.402 nan 8.270 nan 0.000 0.436 247 L N -0.434 120.564 121.223 -0.375 0.000 2.083 247 L HA -0.130 4.210 4.340 0.000 0.000 0.209 247 L C 1.062 177.602 176.870 -0.549 0.000 1.083 247 L CA 1.199 55.669 54.840 -0.617 0.000 0.752 247 L CB -0.104 41.250 42.059 -1.175 0.000 0.899 247 L HN 0.150 nan 8.230 nan 0.000 0.433 248 F N -0.439 119.406 119.950 -0.174 0.000 2.684 248 F HA 0.155 4.682 4.527 0.000 0.000 0.298 248 F C 1.175 176.948 175.800 -0.044 0.000 1.120 248 F CA -0.946 56.968 58.000 -0.144 0.000 1.332 248 F CB -0.443 38.298 39.000 -0.431 0.000 0.986 248 F HN 0.124 nan 8.300 nan 0.000 0.524 249 Q N 2.226 122.086 119.800 0.100 0.000 2.474 249 Q HA 0.211 4.552 4.340 0.000 0.000 0.256 249 Q C -2.483 173.624 176.000 0.178 0.000 1.048 249 Q CA -1.709 54.182 55.803 0.146 0.000 0.922 249 Q CB -0.182 28.626 28.738 0.116 0.000 1.288 249 Q HN 0.040 nan 8.270 nan 0.000 0.484 250 P HA -0.104 nan 4.420 nan 0.000 0.278 250 P C -0.060 177.366 177.300 0.209 0.000 1.238 250 P CA -0.447 62.765 63.100 0.186 0.000 0.794 250 P CB 0.524 32.317 31.700 0.155 0.000 0.955 251 W N 3.570 124.931 121.300 0.102 0.000 2.325 251 W HA -0.224 4.436 4.660 0.001 0.000 0.299 251 W C 1.667 178.299 176.519 0.188 0.000 1.215 251 W CA 2.598 60.023 57.345 0.134 0.000 1.244 251 W CB -0.911 28.653 29.460 0.173 0.000 1.140 251 W HN 0.475 nan 8.180 nan 0.000 0.523 252 S N 0.625 116.477 115.700 0.253 0.000 2.387 252 S HA -0.225 4.246 4.470 0.000 0.000 0.230 252 S C 1.528 176.176 174.600 0.080 0.000 1.035 252 S CA 1.749 60.060 58.200 0.185 0.000 1.014 252 S CB -1.033 62.276 63.200 0.183 0.000 0.836 252 S HN 0.282 nan 8.310 nan 0.000 0.466 253 S N 0.205 115.901 115.700 -0.006 0.000 2.711 253 S HA 0.427 4.897 4.470 0.000 0.000 0.247 253 S C 0.856 175.364 174.600 -0.154 0.000 1.079 253 S CA -0.319 57.853 58.200 -0.047 0.000 1.050 253 S CB 0.086 63.296 63.200 0.017 0.000 0.885 253 S HN 0.274 nan 8.310 nan 0.000 0.498 254 L N 1.907 122.868 121.223 -0.437 0.000 1.987 254 L HA -0.184 4.156 4.340 0.000 0.000 0.230 254 L C 2.086 178.844 176.870 -0.187 0.000 1.089 254 L CA 2.192 56.780 54.840 -0.419 0.000 0.802 254 L CB -0.642 40.868 42.059 -0.915 0.000 0.905 254 L HN 0.531 nan 8.230 nan 0.000 0.441 255 L N -1.236 119.820 121.223 -0.278 0.000 2.201 255 L HA -0.164 4.176 4.340 0.000 0.000 0.212 255 L C 2.710 179.693 176.870 0.188 0.000 1.105 255 L CA 1.008 55.890 54.840 0.070 0.000 0.775 255 L CB -0.582 41.512 42.059 0.059 0.000 0.913 255 L HN 0.347 nan 8.230 nan 0.000 0.440 256 R N 0.013 120.561 120.500 0.079 0.000 2.075 256 R HA -0.097 4.244 4.340 0.000 0.000 0.232 256 R C 2.036 178.441 176.300 0.175 0.000 1.126 256 R CA 1.226 57.390 56.100 0.107 0.000 0.963 256 R CB -0.467 29.876 30.300 0.072 0.000 0.858 256 R HN 0.450 nan 8.270 nan 0.000 0.435 257 N N 0.651 119.486 118.700 0.225 0.000 2.069 257 N HA -0.221 4.520 4.740 0.000 0.000 0.191 257 N C 1.426 177.068 175.510 0.221 0.000 1.031 257 N CA 1.273 54.530 53.050 0.345 0.000 0.852 257 N CB -0.602 38.110 38.487 0.375 0.000 1.018 257 N HN 0.364 nan 8.380 nan 0.000 0.423 258 W N 2.189 123.428 121.300 -0.102 0.000 2.363 258 W HA -0.080 4.580 4.660 0.001 0.000 0.296 258 W C 1.948 178.338 176.519 -0.216 0.000 1.212 258 W CA 1.147 58.221 57.345 -0.452 0.000 1.260 258 W CB -0.639 28.396 29.460 -0.708 0.000 1.131 258 W HN 0.059 nan 8.180 nan 0.000 0.530 259 N N -0.470 118.099 118.700 -0.218 0.000 2.142 259 N HA -0.166 4.574 4.740 0.000 0.000 0.186 259 N C 1.873 177.237 175.510 -0.243 0.000 1.023 259 N CA 2.306 55.112 53.050 -0.407 0.000 0.852 259 N CB -0.418 37.980 38.487 -0.149 0.000 0.998 259 N HN 0.024 nan 8.380 nan 0.000 0.424 260 S N -0.388 115.280 115.700 -0.053 0.000 2.428 260 S HA 0.077 4.547 4.470 0.000 0.000 0.230 260 S C 1.650 176.276 174.600 0.044 0.000 1.014 260 S CA 0.570 58.793 58.200 0.039 0.000 0.957 260 S CB 0.026 63.354 63.200 0.214 0.000 0.784 260 S HN 0.289 nan 8.310 nan 0.000 0.499 261 L N -0.362 120.825 121.223 -0.060 0.000 2.463 261 L HA 0.307 4.647 4.340 0.000 0.000 0.219 261 L C 2.064 178.948 176.870 0.023 0.000 1.088 261 L CA 0.659 55.469 54.840 -0.051 0.000 0.849 261 L CB -0.128 41.801 42.059 -0.216 0.000 1.012 261 L HN 0.325 nan 8.230 nan 0.000 0.468 262 A N -1.150 121.524 122.820 -0.244 0.000 1.917 262 A HA 0.142 4.462 4.320 0.000 0.000 0.200 262 A C 1.900 179.270 177.584 -0.357 0.000 1.671 262 A CA 0.197 51.928 52.037 -0.509 0.000 1.034 262 A CB -0.173 18.262 19.000 -0.942 0.000 1.057 262 A HN -0.056 nan 8.150 nan 0.000 0.507 263 V N 1.333 120.891 119.914 -0.594 0.000 2.358 263 V HA -0.147 3.974 4.120 0.000 0.000 0.246 263 V C 2.524 178.496 176.094 -0.204 0.000 1.047 263 V CA 2.467 64.491 62.300 -0.459 0.000 1.035 263 V CB -0.797 30.596 31.823 -0.716 0.000 0.658 263 V HN 0.780 nan 8.190 nan 0.000 0.452 264 T N -3.948 110.514 114.554 -0.153 0.000 3.044 264 T HA 0.116 4.466 4.350 0.000 0.000 0.260 264 T C 0.599 175.284 174.700 -0.024 0.000 1.019 264 T CA -0.198 61.856 62.100 -0.077 0.000 0.921 264 T CB -0.238 68.581 68.868 -0.081 0.000 1.053 264 T HN 0.408 nan 8.240 nan 0.000 0.533 265 H N 3.448 122.494 119.070 -0.040 0.000 2.652 265 H HA 0.301 4.857 4.556 0.000 0.000 0.298 265 H C -1.732 173.588 175.328 -0.014 0.000 1.076 265 H CA -2.132 53.929 56.048 0.021 0.000 1.360 265 H CB 2.139 31.981 29.762 0.134 0.000 1.421 265 H HN 0.059 nan 8.280 nan 0.000 0.464 266 P HA -0.041 nan 4.420 nan 0.000 0.230 266 P C 1.235 178.541 177.300 0.009 0.000 1.158 266 P CA 0.776 63.908 63.100 0.054 0.000 0.769 266 P CB 0.181 31.869 31.700 -0.020 0.000 0.807 267 G N -1.226 107.674 108.800 0.166 0.000 2.494 267 G HA2 -0.170 3.791 3.960 0.000 0.000 0.216 267 G HA3 -0.170 3.791 3.960 0.000 0.000 0.216 267 G C 0.273 174.570 174.900 -1.005 0.000 1.140 267 G CA -0.118 44.745 45.100 -0.395 0.000 0.801 267 G HN 0.250 nan 8.290 nan 0.000 0.536 268 Y N 1.706 121.328 120.300 -1.129 0.000 2.526 268 Y HA 0.400 4.951 4.550 0.000 0.000 0.330 268 Y C -0.046 175.610 175.900 -0.407 0.000 1.156 268 Y CA -0.525 56.975 58.100 -1.000 0.000 1.419 268 Y CB 0.511 38.742 38.460 -0.381 0.000 1.250 268 Y HN -0.110 nan 8.280 nan 0.000 0.540 269 M N 7.628 126.608 119.600 -1.033 0.000 2.018 269 M HA 0.321 4.801 4.480 0.000 0.000 0.311 269 M C 0.834 176.655 176.300 -0.797 0.000 0.928 269 M CA -0.545 54.349 55.300 -0.676 0.000 0.911 269 M CB 0.650 33.039 32.600 -0.352 0.000 1.447 269 M HN 0.903 nan 8.290 nan 0.000 0.407 270 A N 3.354 125.786 122.820 -0.647 0.000 1.859 270 A HA -0.123 4.197 4.320 0.000 0.000 0.218 270 A C 0.555 178.118 177.584 -0.035 0.000 1.242 270 A CA 1.955 53.867 52.037 -0.207 0.000 0.661 270 A CB -0.349 18.788 19.000 0.228 0.000 0.842 270 A HN 0.640 nan 8.150 nan 0.000 0.455 271 F N -0.100 119.833 119.950 -0.028 0.000 2.438 271 F HA 0.466 4.993 4.527 0.000 0.000 0.315 271 F C -0.238 175.569 175.800 0.011 0.000 1.258 271 F CA -0.229 57.793 58.000 0.036 0.000 1.180 271 F CB 0.708 39.744 39.000 0.060 0.000 1.412 271 F HN 0.048 nan 8.300 nan 0.000 0.544 272 L N 1.097 122.373 121.223 0.088 0.000 2.331 272 L HA 0.564 4.905 4.340 0.000 0.000 0.275 272 L C 0.559 177.478 176.870 0.082 0.000 1.022 272 L CA -0.593 54.284 54.840 0.061 0.000 0.812 272 L CB 2.218 44.270 42.059 -0.010 0.000 1.257 272 L HN 0.329 nan 8.230 nan 0.000 0.435 273 T N -2.253 112.356 114.554 0.093 0.000 2.936 273 T HA 0.168 4.518 4.350 0.000 0.000 0.282 273 T C 0.911 175.699 174.700 0.148 0.000 1.003 273 T CA -0.408 61.769 62.100 0.127 0.000 1.005 273 T CB 1.061 70.008 68.868 0.133 0.000 1.097 273 T HN 0.503 nan 8.240 nan 0.000 0.532 274 Y N 1.043 121.372 120.300 0.048 0.000 2.081 274 Y HA -0.188 4.362 4.550 0.000 0.000 0.280 274 Y C 1.997 177.917 175.900 0.032 0.000 1.163 274 Y CA 2.397 60.523 58.100 0.043 0.000 1.135 274 Y CB -0.609 37.876 38.460 0.041 0.000 0.970 274 Y HN 0.709 nan 8.280 nan 0.000 0.498 275 D N -0.024 120.562 120.400 0.311 0.000 2.178 275 D HA -0.155 4.486 4.640 0.000 0.000 0.201 275 D C 1.991 178.330 176.300 0.065 0.000 0.980 275 D CA 1.618 55.728 54.000 0.183 0.000 0.842 275 D CB -0.226 40.667 40.800 0.155 0.000 0.948 275 D HN 0.598 nan 8.370 nan 0.000 0.472 276 E N 0.068 120.302 120.200 0.058 0.000 2.106 276 E HA -0.085 4.265 4.350 0.000 0.000 0.192 276 E C 2.233 178.827 176.600 -0.009 0.000 0.984 276 E CA 0.341 56.755 56.400 0.025 0.000 0.806 276 E CB 0.195 29.915 29.700 0.033 0.000 0.750 276 E HN 0.072 nan 8.360 nan 0.000 0.458 277 V N 1.652 121.545 119.914 -0.035 0.000 2.295 277 V HA -0.286 3.834 4.120 0.000 0.000 0.246 277 V C 2.379 178.425 176.094 -0.080 0.000 1.049 277 V CA 1.892 64.151 62.300 -0.068 0.000 1.024 277 V CB -0.358 31.396 31.823 -0.114 0.000 0.648 277 V HN 0.188 nan 8.190 nan 0.000 0.447 278 K N 0.008 120.332 120.400 -0.126 0.000 2.057 278 K HA -0.179 4.141 4.320 0.000 0.000 0.207 278 K C 2.173 178.747 176.600 -0.043 0.000 1.049 278 K CA 1.603 57.829 56.287 -0.102 0.000 0.931 278 K CB -0.345 32.097 32.500 -0.096 0.000 0.714 278 K HN 0.436 nan 8.250 nan 0.000 0.440 279 A N 1.144 123.948 122.820 -0.027 0.000 1.898 279 A HA -0.160 4.160 4.320 0.000 0.000 0.216 279 A C 2.116 179.680 177.584 -0.033 0.000 1.181 279 A CA 1.504 53.527 52.037 -0.024 0.000 0.620 279 A CB -0.521 18.471 19.000 -0.012 0.000 0.819 279 A HN 0.361 nan 8.150 nan 0.000 0.442 280 R N -0.485 120.005 120.500 -0.018 0.000 2.120 280 R HA 0.014 4.354 4.340 0.000 0.000 0.234 280 R C 1.542 177.866 176.300 0.039 0.000 1.123 280 R CA 1.150 57.249 56.100 -0.002 0.000 0.975 280 R CB -0.281 30.029 30.300 0.017 0.000 0.866 280 R HN 0.533 nan 8.270 nan 0.000 0.446 281 L N 0.495 121.756 121.223 0.063 0.000 2.492 281 L HA -0.040 4.300 4.340 0.000 0.000 0.223 281 L C 2.178 179.086 176.870 0.063 0.000 1.132 281 L CA 0.124 55.060 54.840 0.160 0.000 0.850 281 L CB -0.190 41.944 42.059 0.126 0.000 0.966 281 L HN 0.169 nan 8.230 nan 0.000 0.454 282 Q N 1.384 121.161 119.800 -0.038 0.000 2.077 282 Q HA -0.249 4.091 4.340 0.000 0.000 0.206 282 Q C 2.053 177.951 176.000 -0.170 0.000 0.989 282 Q CA 1.906 57.656 55.803 -0.088 0.000 0.853 282 Q CB -0.397 28.287 28.738 -0.090 0.000 0.907 282 Q HN 0.640 nan 8.270 nan 0.000 0.418 283 K N -0.599 119.623 120.400 -0.296 0.000 2.442 283 K HA -0.086 4.234 4.320 0.000 0.000 0.198 283 K C 0.831 177.133 176.600 -0.497 0.000 1.044 283 K CA 1.041 57.056 56.287 -0.454 0.000 0.948 283 K CB -0.147 31.974 32.500 -0.631 0.000 0.762 283 K HN 0.063 nan 8.250 nan 0.000 0.472 284 F N 0.631 120.557 119.950 -0.040 0.000 2.639 284 F HA 0.313 4.840 4.527 0.000 0.000 0.302 284 F C 1.378 177.169 175.800 -0.017 0.000 1.097 284 F CA -1.310 56.685 58.000 -0.009 0.000 1.294 284 F CB -0.075 38.948 39.000 0.039 0.000 1.027 284 F HN -0.089 nan 8.300 nan 0.000 0.550 285 I N -0.253 120.318 120.570 0.003 0.000 2.530 285 I HA -0.309 3.862 4.170 0.000 0.000 0.257 285 I C 1.555 177.653 176.117 -0.031 0.000 1.179 285 I CA 1.777 63.037 61.300 -0.066 0.000 1.440 285 I CB -0.100 37.771 38.000 -0.215 0.000 1.087 285 I HN 0.254 nan 8.210 nan 0.000 0.440 286 H N -0.827 118.308 119.070 0.108 0.000 2.529 286 H HA 0.161 4.717 4.556 0.000 0.000 0.277 286 H C 0.459 175.854 175.328 0.111 0.000 1.004 286 H CA -0.149 55.953 56.048 0.091 0.000 1.167 286 H CB 0.292 30.088 29.762 0.058 0.000 1.445 286 H HN 0.060 nan 8.280 nan 0.000 0.554 287 K N 2.422 122.970 120.400 0.246 0.000 2.682 287 K HA 0.181 4.502 4.320 0.000 0.000 0.189 287 K C -2.829 173.938 176.600 0.280 0.000 1.062 287 K CA -2.283 54.129 56.287 0.209 0.000 0.997 287 K CB 0.729 33.325 32.500 0.159 0.000 1.405 287 K HN 0.022 nan 8.250 nan 0.000 0.588 288 P HA -0.048 nan 4.420 nan 0.000 0.265 288 P C 0.571 178.116 177.300 0.408 0.000 1.187 288 P CA 1.309 64.593 63.100 0.306 0.000 0.766 288 P CB 0.922 32.765 31.700 0.238 0.000 0.820 289 G N 1.593 110.630 108.800 0.396 0.000 2.213 289 G HA2 -0.209 3.751 3.960 0.000 0.000 0.226 289 G HA3 -0.209 3.751 3.960 0.000 0.000 0.226 289 G C 0.255 175.435 174.900 0.466 0.000 0.992 289 G CA -0.068 45.222 45.100 0.318 0.000 0.632 289 G HN 0.612 nan 8.290 nan 0.000 0.511 290 S N 0.821 116.828 115.700 0.512 0.000 2.531 290 S HA 0.606 5.076 4.470 0.000 0.000 0.279 290 S C -0.279 174.566 174.600 0.408 0.000 1.305 290 S CA 0.620 59.034 58.200 0.357 0.000 1.058 290 S CB 0.500 63.755 63.200 0.090 0.000 0.899 290 S HN 1.291 nan 8.310 nan 0.000 0.493 291 Y N 0.557 120.951 120.300 0.156 0.000 2.609 291 Y HA 0.787 5.337 4.550 0.000 0.000 0.336 291 Y C -1.319 174.628 175.900 0.077 0.000 1.129 291 Y CA -1.823 56.368 58.100 0.153 0.000 1.040 291 Y CB 0.569 39.117 38.460 0.147 0.000 1.310 291 Y HN 0.524 nan 8.280 nan 0.000 0.460 292 I N 0.330 120.929 120.570 0.048 0.000 3.095 292 I HA 0.927 5.097 4.170 0.000 0.000 0.310 292 I C -1.488 174.692 176.117 0.104 0.000 1.196 292 I CA -1.567 59.670 61.300 -0.106 0.000 0.985 292 I CB 2.379 40.290 38.000 -0.149 0.000 1.250 292 I HN 0.714 nan 8.210 nan 0.000 0.446 293 F N 0.683 120.605 119.950 -0.047 0.000 2.626 293 F HA 0.980 5.507 4.527 0.000 0.000 0.311 293 F C -0.479 175.381 175.800 0.099 0.000 1.088 293 F CA -0.854 57.157 58.000 0.019 0.000 0.949 293 F CB 1.709 40.676 39.000 -0.055 0.000 1.322 293 F HN 0.908 nan 8.300 nan 0.000 0.461 294 R N 0.501 121.273 120.500 0.453 0.000 2.756 294 R HA 0.669 5.010 4.340 0.000 0.000 0.273 294 R C -2.293 174.208 176.300 0.336 0.000 1.030 294 R CA -1.207 55.086 56.100 0.321 0.000 0.887 294 R CB 0.725 31.049 30.300 0.040 0.000 1.274 294 R HN 0.590 nan 8.270 nan 0.000 0.461 295 L N 1.629 122.885 121.223 0.055 0.000 2.410 295 L HA 0.257 4.597 4.340 0.000 0.000 0.273 295 L C 0.453 177.316 176.870 -0.012 0.000 1.152 295 L CA 0.595 55.339 54.840 -0.161 0.000 0.855 295 L CB 1.378 43.300 42.059 -0.229 0.000 1.129 295 L HN 0.711 nan 8.230 nan 0.000 0.463 296 S N 2.510 118.199 115.700 -0.018 0.000 2.549 296 S HA -0.036 4.434 4.470 0.000 0.000 0.286 296 S C 1.267 175.923 174.600 0.093 0.000 1.314 296 S CA -0.228 58.013 58.200 0.067 0.000 1.062 296 S CB 0.564 63.802 63.200 0.063 0.000 0.865 296 S HN 0.878 nan 8.310 nan 0.000 0.498 297 C N 4.238 123.619 119.300 0.135 0.000 2.505 297 C HA 0.071 4.531 4.460 0.000 0.000 0.279 297 C C 2.778 177.857 174.990 0.149 0.000 1.316 297 C CA 1.280 60.398 59.018 0.166 0.000 1.720 297 C CB -1.765 26.053 27.740 0.131 0.000 2.050 297 C HN 1.047 nan 8.230 nan 0.000 0.493 298 T N -2.034 112.587 114.554 0.113 0.000 3.067 298 T HA 0.166 4.516 4.350 0.000 0.000 0.257 298 T C 1.034 175.789 174.700 0.092 0.000 1.105 298 T CA 0.322 62.481 62.100 0.097 0.000 1.104 298 T CB -0.338 68.571 68.868 0.068 0.000 0.925 298 T HN 0.646 nan 8.240 nan 0.000 0.498 299 R N 1.383 121.933 120.500 0.083 0.000 2.835 299 R HA 0.401 4.742 4.340 0.000 0.000 0.290 299 R C -0.662 175.655 176.300 0.027 0.000 1.410 299 R CA -0.424 55.715 56.100 0.063 0.000 1.590 299 R CB 0.289 30.631 30.300 0.070 0.000 1.288 299 R HN 0.345 nan 8.270 nan 0.000 0.637 300 L N 0.962 122.216 121.223 0.051 0.000 2.667 300 L HA -0.082 4.258 4.340 0.000 0.000 0.278 300 L C 1.263 178.069 176.870 -0.107 0.000 1.217 300 L CA 1.373 56.209 54.840 -0.005 0.000 0.935 300 L CB 0.322 42.438 42.059 0.095 0.000 1.193 300 L HN 0.907 nan 8.230 nan 0.000 0.493 301 G N 2.403 111.071 108.800 -0.221 0.000 2.211 301 G HA2 -0.173 3.787 3.960 0.000 0.000 0.201 301 G HA3 -0.173 3.787 3.960 0.000 0.000 0.201 301 G C 0.056 174.768 174.900 -0.313 0.000 0.997 301 G CA -0.437 44.497 45.100 -0.278 0.000 0.652 301 G HN 0.552 nan 8.290 nan 0.000 0.500 302 Q N -1.077 118.564 119.800 -0.265 0.000 2.348 302 Q HA 0.604 4.944 4.340 0.000 0.000 0.271 302 Q C -0.836 175.006 176.000 -0.263 0.000 1.067 302 Q CA -1.003 54.679 55.803 -0.200 0.000 0.839 302 Q CB 1.619 30.346 28.738 -0.018 0.000 1.354 302 Q HN 0.312 nan 8.270 nan 0.000 0.447 303 W N 0.491 121.745 121.300 -0.076 0.000 2.381 303 W HA 0.595 5.255 4.660 0.000 0.000 0.329 303 W C -0.232 176.277 176.519 -0.017 0.000 1.157 303 W CA -0.456 56.856 57.345 -0.056 0.000 1.240 303 W CB 1.165 30.550 29.460 -0.126 0.000 1.199 303 W HN 0.556 nan 8.180 nan 0.000 0.579 304 A N 4.026 127.041 122.820 0.325 0.000 2.319 304 A HA 0.749 5.069 4.320 0.000 0.000 0.310 304 A C -1.148 176.570 177.584 0.223 0.000 1.152 304 A CA -0.698 51.470 52.037 0.219 0.000 0.783 304 A CB 0.367 19.480 19.000 0.189 0.000 1.184 304 A HN 0.608 nan 8.150 nan 0.000 0.474 305 I N 2.627 123.284 120.570 0.144 0.000 2.362 305 I HA 0.519 4.689 4.170 0.000 0.000 0.289 305 I C 0.750 176.962 176.117 0.159 0.000 0.994 305 I CA -0.489 60.872 61.300 0.101 0.000 1.158 305 I CB 2.111 40.017 38.000 -0.156 0.000 1.315 305 I HN 0.691 nan 8.210 nan 0.000 0.451 306 G N 5.555 114.451 108.800 0.160 0.000 2.388 306 G HA2 0.677 4.638 3.960 0.000 0.000 0.330 306 G HA3 0.677 4.638 3.960 0.000 0.000 0.330 306 G C -1.466 173.624 174.900 0.315 0.000 1.142 306 G CA -0.288 44.898 45.100 0.143 0.000 0.908 306 G HN 0.621 nan 8.290 nan 0.000 0.473 307 Y N -0.926 119.447 120.300 0.121 0.000 2.592 307 Y HA 0.626 5.176 4.550 0.000 0.000 0.334 307 Y C -1.079 174.925 175.900 0.173 0.000 1.136 307 Y CA -1.737 56.493 58.100 0.216 0.000 1.042 307 Y CB 0.925 39.599 38.460 0.358 0.000 1.325 307 Y HN 0.436 nan 8.280 nan 0.000 0.457 308 V N 3.047 123.121 119.914 0.267 0.000 2.406 308 V HA 0.432 4.552 4.120 0.000 0.000 0.272 308 V C 0.559 176.806 176.094 0.255 0.000 1.043 308 V CA 0.041 62.440 62.300 0.165 0.000 0.915 308 V CB 0.769 32.726 31.823 0.223 0.000 0.988 308 V HN 1.009 nan 8.190 nan 0.000 0.466 309 T N 2.369 116.997 114.554 0.123 0.000 2.816 309 T HA 0.510 4.860 4.350 0.000 0.000 0.282 309 T C 1.305 176.126 174.700 0.201 0.000 0.993 309 T CA 0.025 62.256 62.100 0.219 0.000 0.994 309 T CB 1.602 70.537 68.868 0.111 0.000 1.025 309 T HN 0.734 nan 8.240 nan 0.000 0.529 310 A N 0.753 123.700 122.820 0.211 0.000 2.067 310 A HA -0.008 4.312 4.320 0.000 0.000 0.219 310 A C 1.883 179.541 177.584 0.124 0.000 1.158 310 A CA 1.323 53.456 52.037 0.159 0.000 0.661 310 A CB -0.758 18.323 19.000 0.135 0.000 0.801 310 A HN 0.976 nan 8.150 nan 0.000 0.452 311 D N -1.921 118.547 120.400 0.112 0.000 2.325 311 D HA 0.238 4.878 4.640 0.000 0.000 0.225 311 D C 1.011 177.356 176.300 0.075 0.000 1.096 311 D CA 0.772 54.822 54.000 0.084 0.000 0.844 311 D CB -0.274 40.568 40.800 0.071 0.000 0.925 311 D HN 0.663 nan 8.370 nan 0.000 0.513 312 G N 0.585 109.437 108.800 0.086 0.000 2.132 312 G HA2 -0.251 3.710 3.960 0.000 0.000 0.234 312 G HA3 -0.251 3.710 3.960 0.000 0.000 0.234 312 G C -0.261 174.659 174.900 0.034 0.000 0.989 312 G CA -0.209 44.935 45.100 0.073 0.000 0.676 312 G HN 0.453 nan 8.290 nan 0.000 0.522 313 N N -0.893 117.815 118.700 0.013 0.000 2.443 313 N HA 0.757 5.498 4.740 0.000 0.000 0.293 313 N C -0.511 174.949 175.510 -0.083 0.000 1.159 313 N CA -0.651 52.380 53.050 -0.032 0.000 0.904 313 N CB 1.510 39.970 38.487 -0.046 0.000 1.214 313 N HN 0.114 nan 8.380 nan 0.000 0.513 314 I N 1.947 122.454 120.570 -0.105 0.000 2.390 314 I HA 0.304 4.474 4.170 0.000 0.000 0.283 314 I C -0.973 175.008 176.117 -0.225 0.000 1.016 314 I CA -0.174 61.032 61.300 -0.157 0.000 1.151 314 I CB 0.598 38.544 38.000 -0.090 0.000 1.293 314 I HN 0.220 nan 8.210 nan 0.000 0.458 315 L N 6.191 127.157 121.223 -0.427 0.000 2.330 315 L HA 0.606 4.946 4.340 0.000 0.000 0.271 315 L C -0.456 176.257 176.870 -0.261 0.000 1.013 315 L CA -0.782 53.834 54.840 -0.373 0.000 0.816 315 L CB 1.643 43.408 42.059 -0.491 0.000 1.287 315 L HN 0.475 nan 8.230 nan 0.000 0.435 316 Q N 1.163 120.924 119.800 -0.064 0.000 2.337 316 Q HA 0.553 4.893 4.340 0.000 0.000 0.270 316 Q C -1.267 174.823 176.000 0.150 0.000 1.043 316 Q CA -0.679 55.151 55.803 0.045 0.000 0.794 316 Q CB 2.858 31.556 28.738 -0.067 0.000 1.281 316 Q HN 0.618 nan 8.270 nan 0.000 0.446 317 T N 0.730 115.392 114.554 0.180 0.000 2.924 317 T HA 0.641 4.991 4.350 0.000 0.000 0.291 317 T C -0.192 174.557 174.700 0.082 0.000 1.045 317 T CA -0.649 61.532 62.100 0.135 0.000 1.015 317 T CB 1.195 70.139 68.868 0.127 0.000 1.103 317 T HN 0.402 nan 8.240 nan 0.000 0.496 318 I N 2.708 123.278 120.570 -0.001 0.000 2.390 318 I HA 0.301 4.472 4.170 0.000 0.000 0.283 318 I C -2.496 173.380 176.117 -0.402 0.000 1.016 318 I CA -2.573 58.682 61.300 -0.074 0.000 1.151 318 I CB 1.829 39.849 38.000 0.035 0.000 1.293 318 I HN 0.328 nan 8.210 nan 0.000 0.458 319 P HA 0.052 nan 4.420 nan 0.000 0.264 319 P C -1.043 176.052 177.300 -0.341 0.000 1.193 319 P CA 0.375 63.315 63.100 -0.267 0.000 0.763 319 P CB 0.303 31.944 31.700 -0.099 0.000 0.810 320 H N 1.936 121.031 119.070 0.042 0.000 2.569 320 H HA 0.276 4.833 4.556 0.000 0.000 0.357 320 H C 0.613 175.957 175.328 0.026 0.000 1.153 320 H CA -0.749 55.319 56.048 0.034 0.000 1.193 320 H CB 0.958 30.737 29.762 0.029 0.000 1.602 320 H HN 0.418 nan 8.280 nan 0.000 0.523 321 N N 0.730 119.520 118.700 0.149 0.000 2.708 321 N HA -0.240 4.500 4.740 0.000 0.000 0.249 321 N C -0.852 174.693 175.510 0.058 0.000 1.097 321 N CA 1.169 54.270 53.050 0.086 0.000 0.710 321 N CB -0.821 37.711 38.487 0.076 0.000 1.032 321 N HN 0.669 nan 8.380 nan 0.000 0.551 322 K N -1.928 118.501 120.400 0.049 0.000 2.575 322 K HA 0.380 4.700 4.320 0.000 0.000 0.255 322 K C -3.260 173.351 176.600 0.018 0.000 0.953 322 K CA -1.530 54.774 56.287 0.029 0.000 0.840 322 K CB 2.160 34.669 32.500 0.015 0.000 1.303 322 K HN -0.234 nan 8.250 nan 0.000 0.438 323 P HA -0.047 nan 4.420 nan 0.000 0.270 323 P C 0.817 178.066 177.300 -0.085 0.000 1.223 323 P CA -0.669 62.440 63.100 0.016 0.000 0.785 323 P CB 0.738 32.492 31.700 0.089 0.000 0.923 324 L N 1.656 122.716 121.223 -0.271 0.000 2.051 324 L HA -0.210 4.131 4.340 0.000 0.000 0.214 324 L C 2.334 178.949 176.870 -0.426 0.000 1.076 324 L CA 1.801 56.297 54.840 -0.574 0.000 0.758 324 L CB -1.522 39.801 42.059 -1.227 0.000 0.890 324 L HN 0.234 nan 8.230 nan 0.000 0.433 325 F N -0.341 119.440 119.950 -0.280 0.000 2.043 325 F HA -0.340 4.187 4.527 0.000 0.000 0.297 325 F C 2.799 178.513 175.800 -0.145 0.000 1.118 325 F CA 2.177 60.064 58.000 -0.189 0.000 1.202 325 F CB -1.015 37.918 39.000 -0.112 0.000 0.965 325 F HN 0.220 nan 8.300 nan 0.000 0.482 326 Q N 0.171 120.035 119.800 0.106 0.000 2.084 326 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 326 Q C 2.171 178.168 176.000 -0.006 0.000 0.978 326 Q CA 1.751 57.576 55.803 0.038 0.000 0.844 326 Q CB -0.640 28.115 28.738 0.028 0.000 0.898 326 Q HN 0.341 nan 8.270 nan 0.000 0.426 327 A N 0.000 122.792 122.820 -0.048 0.000 1.902 327 A HA -0.146 4.175 4.320 0.000 0.000 0.217 327 A C 2.098 179.695 177.584 0.022 0.000 1.181 327 A CA 1.448 53.465 52.037 -0.033 0.000 0.623 327 A CB -0.760 18.190 19.000 -0.083 0.000 0.818 327 A HN 0.442 nan 8.150 nan 0.000 0.443 328 L N -1.129 120.050 121.223 -0.073 0.000 2.056 328 L HA -0.172 4.169 4.340 0.000 0.000 0.207 328 L C 2.416 179.316 176.870 0.050 0.000 1.078 328 L CA 0.951 55.769 54.840 -0.036 0.000 0.749 328 L CB -0.526 41.419 42.059 -0.190 0.000 0.901 328 L HN 0.284 nan 8.230 nan 0.000 0.433 329 I N 0.058 120.647 120.570 0.032 0.000 2.226 329 I HA -0.274 3.897 4.170 0.000 0.000 0.245 329 I C 2.142 178.287 176.117 0.047 0.000 1.100 329 I CA 1.465 62.793 61.300 0.047 0.000 1.374 329 I CB -0.558 37.458 38.000 0.028 0.000 1.057 329 I HN 0.196 nan 8.210 nan 0.000 0.413 330 D N 0.269 120.667 120.400 -0.002 0.000 2.117 330 D HA -0.111 4.529 4.640 0.000 0.000 0.198 330 D C 2.330 178.547 176.300 -0.139 0.000 0.982 330 D CA 1.559 55.528 54.000 -0.051 0.000 0.828 330 D CB -0.706 40.063 40.800 -0.052 0.000 0.967 330 D HN 0.394 nan 8.370 nan 0.000 0.464 331 G N -0.002 108.673 108.800 -0.208 0.000 2.422 331 G HA2 -0.270 3.691 3.960 0.000 0.000 0.218 331 G HA3 -0.270 3.691 3.960 0.000 0.000 0.218 331 G C 1.486 176.136 174.900 -0.416 0.000 1.146 331 G CA 0.289 45.031 45.100 -0.598 0.000 0.769 331 G HN 0.226 nan 8.290 nan 0.000 0.547 332 F N 1.660 121.442 119.950 -0.280 0.000 2.075 332 F HA 0.004 4.531 4.527 0.000 0.000 0.297 332 F C 2.904 178.556 175.800 -0.247 0.000 1.113 332 F CA 1.575 59.436 58.000 -0.232 0.000 1.218 332 F CB -0.200 38.720 39.000 -0.133 0.000 0.984 332 F HN -0.011 nan 8.300 nan 0.000 0.472 333 R N 0.275 120.702 120.500 -0.121 0.000 2.139 333 R HA -0.185 4.155 4.340 0.000 0.000 0.243 333 R C 1.748 177.838 176.300 -0.349 0.000 1.145 333 R CA 1.888 57.870 56.100 -0.197 0.000 0.976 333 R CB -0.589 29.672 30.300 -0.064 0.000 0.866 333 R HN 0.480 nan 8.270 nan 0.000 0.449 334 E N -0.773 119.173 120.200 -0.424 0.000 2.489 334 E HA 0.076 4.426 4.350 0.000 0.000 0.193 334 E C 0.847 176.913 176.600 -0.889 0.000 1.057 334 E CA 0.321 56.366 56.400 -0.591 0.000 0.866 334 E CB 0.632 29.992 29.700 -0.566 0.000 0.916 334 E HN 0.534 nan 8.360 nan 0.000 0.500 335 G N 0.744 109.094 108.800 -0.751 0.000 2.179 335 G HA2 -0.299 3.662 3.960 0.000 0.000 0.260 335 G HA3 -0.299 3.662 3.960 0.000 0.000 0.260 335 G C 0.569 175.136 174.900 -0.554 0.000 0.977 335 G CA 0.318 45.020 45.100 -0.663 0.000 0.641 335 G HN 0.262 nan 8.290 nan 0.000 0.533 336 F N -0.348 119.330 119.950 -0.452 0.000 2.262 336 F HA 0.362 4.889 4.527 0.000 0.000 0.292 336 F C 1.117 176.749 175.800 -0.281 0.000 1.081 336 F CA -0.019 57.685 58.000 -0.493 0.000 1.355 336 F CB -0.103 38.281 39.000 -1.027 0.000 1.069 336 F HN 0.206 nan 8.300 nan 0.000 0.506 337 Y N 0.923 121.059 120.300 -0.275 0.000 2.919 337 Y HA 0.420 4.970 4.550 0.000 0.000 0.341 337 Y C 0.616 176.354 175.900 -0.270 0.000 1.045 337 Y CA -1.389 56.361 58.100 -0.585 0.000 1.218 337 Y CB -0.291 37.479 38.460 -1.150 0.000 1.137 337 Y HN -0.053 nan 8.280 nan 0.000 0.577 338 L N 0.129 121.356 121.223 0.008 0.000 2.445 338 L HA 0.275 4.615 4.340 0.000 0.000 0.207 338 L C -0.361 176.358 176.870 -0.252 0.000 1.053 338 L CA 0.513 55.166 54.840 -0.311 0.000 0.841 338 L CB 0.285 41.628 42.059 -1.193 0.000 1.074 338 L HN 0.181 nan 8.230 nan 0.000 0.479 339 F N 1.862 122.063 119.950 0.418 0.000 2.434 339 F HA 0.377 4.904 4.527 0.000 0.000 0.367 339 F C -2.333 173.409 175.800 -0.098 0.000 1.093 339 F CA -3.341 54.748 58.000 0.147 0.000 1.085 339 F CB 0.282 39.281 39.000 -0.002 0.000 1.322 339 F HN -0.220 nan 8.300 nan 0.000 0.452 340 P HA -0.009 nan 4.420 nan 0.000 0.266 340 P C 0.141 177.252 177.300 -0.315 0.000 1.215 340 P CA 0.432 63.213 63.100 -0.533 0.000 0.763 340 P CB 1.022 32.618 31.700 -0.175 0.000 0.806 341 D N 3.679 123.856 120.400 -0.371 0.000 2.837 341 D HA -0.202 4.438 4.640 0.000 0.000 0.230 341 D C 1.142 177.138 176.300 -0.506 0.000 1.152 341 D CA 2.132 55.983 54.000 -0.248 0.000 0.736 341 D CB -1.615 39.119 40.800 -0.110 0.000 1.084 341 D HN 0.783 nan 8.370 nan 0.000 0.429 342 G N -0.823 107.486 108.800 -0.817 0.000 2.179 342 G HA2 -0.392 3.568 3.960 0.000 0.000 0.260 342 G HA3 -0.392 3.568 3.960 0.000 0.000 0.260 342 G C 0.433 175.067 174.900 -0.444 0.000 0.977 342 G CA 0.474 44.807 45.100 -1.280 0.000 0.641 342 G HN 0.610 nan 8.290 nan 0.000 0.533 343 R N 0.017 120.414 120.500 -0.172 0.000 2.390 343 R HA 0.408 4.749 4.340 0.000 0.000 0.291 343 R C 1.502 177.878 176.300 0.126 0.000 1.070 343 R CA 0.184 56.269 56.100 -0.026 0.000 1.014 343 R CB 0.257 30.551 30.300 -0.010 0.000 1.007 343 R HN 0.392 nan 8.270 nan 0.000 0.466 344 N N 0.737 119.481 118.700 0.074 0.000 2.205 344 N HA -0.160 4.580 4.740 0.000 0.000 0.186 344 N C 0.026 175.712 175.510 0.293 0.000 1.015 344 N CA 0.847 54.006 53.050 0.181 0.000 0.862 344 N CB 0.201 38.720 38.487 0.053 0.000 0.986 344 N HN 0.362 nan 8.380 nan 0.000 0.429 345 Q N 1.198 121.095 119.800 0.161 0.000 2.274 345 Q HA 0.176 4.516 4.340 0.000 0.000 0.256 345 Q C -1.037 175.014 176.000 0.085 0.000 0.927 345 Q CA -0.005 55.865 55.803 0.111 0.000 0.939 345 Q CB 1.221 29.984 28.738 0.042 0.000 1.201 345 Q HN 0.274 nan 8.270 nan 0.000 0.426 346 N N 3.746 122.481 118.700 0.060 0.000 2.400 346 N HA 0.366 5.106 4.740 0.000 0.000 0.288 346 N C -2.407 173.023 175.510 -0.132 0.000 1.024 346 N CA -1.573 51.480 53.050 0.005 0.000 0.894 346 N CB 1.444 39.957 38.487 0.044 0.000 1.173 346 N HN 0.147 nan 8.380 nan 0.000 0.487 347 P HA -0.002 nan 4.420 nan 0.000 0.266 347 P C -0.941 176.257 177.300 -0.170 0.000 1.195 347 P CA 0.122 63.090 63.100 -0.220 0.000 0.768 347 P CB 0.508 31.961 31.700 -0.412 0.000 0.838 348 D N 3.057 123.374 120.400 -0.138 0.000 2.441 348 D HA 0.083 4.724 4.640 0.000 0.000 0.221 348 D C 0.517 176.785 176.300 -0.053 0.000 1.156 348 D CA -0.087 53.834 54.000 -0.132 0.000 0.896 348 D CB 0.446 41.174 40.800 -0.120 0.000 1.028 348 D HN 0.304 nan 8.370 nan 0.000 0.509 349 L N 2.466 123.684 121.223 -0.007 0.000 2.592 349 L HA 0.063 4.403 4.340 0.000 0.000 0.227 349 L C 1.150 178.018 176.870 -0.003 0.000 1.127 349 L CA 0.198 55.098 54.840 0.100 0.000 0.884 349 L CB 0.097 42.336 42.059 0.301 0.000 1.065 349 L HN 0.198 nan 8.230 nan 0.000 0.457 350 T N 1.542 116.064 114.554 -0.052 0.000 4.508 350 T HA 0.449 4.799 4.350 0.000 0.000 0.232 350 T C 0.609 175.251 174.700 -0.097 0.000 1.027 350 T CA 0.296 62.347 62.100 -0.082 0.000 0.999 350 T CB -0.329 68.498 68.868 -0.069 0.000 1.402 350 T HN 0.559 nan 8.240 nan 0.000 1.003 351 G N 0.000 108.716 108.800 -0.140 0.000 5.446 351 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 351 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 351 G CA 0.000 45.023 45.100 -0.129 0.000 0.502 351 G HN 0.000 nan 8.290 nan 0.000 0.925