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 1azt_1_B DATA FIRST_RESID 35 DATA SEQUENCE QVYRATHRLL LLGAGESGKS TIVKQMRILH VNGFNXXXXX XXXXXXXXXX DATA SEQUENCE XXEKATKVQD IKNNLKEAIE TIVAAMSNLV PPVELANPEN QFRVDYILSV DATA SEQUENCE MNVPDFDFPP EFYEHAKALW EDEGVRACYE RSNEYQLIDC AQYFLDKIDV DATA SEQUENCE IKQDDYVPSD QDLLRCRVLT SGIFETKFQV DKVNFHMFDV GGQRDERRKW DATA SEQUENCE IQCFNDVTAI IFVVASSSYN MVIREDNQTN RLQEALNLFK SIWNNRWLRT DATA SEQUENCE ISVILFLNKQ DLLAEKVLAG KSKIEDYFPE FARYTTPEDA TPEPGEDPRV DATA SEQUENCE TRAKYFIRDE FLRISTASGD GRHYCYPHFT CAVDTENIRR VFNDCRDIIQ DATA SEQUENCE RMHLRQY 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 35 Q HA 0.000 nan 4.340 nan 0.000 0.214 35 Q C 0.000 176.045 176.000 0.076 0.000 1.003 35 Q CA 0.000 55.846 55.803 0.072 0.000 1.022 35 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 36 V N 1.440 121.401 119.914 0.078 0.000 2.626 36 V HA -0.189 3.860 4.120 -0.119 0.000 0.252 36 V C 1.837 177.972 176.094 0.068 0.000 1.067 36 V CA 2.063 64.395 62.300 0.054 0.000 1.081 36 V CB -0.694 31.165 31.823 0.060 0.000 0.686 36 V HN 0.402 nan 8.190 nan 0.000 0.468 37 Y N 1.406 121.706 120.300 -0.001 0.000 2.145 37 Y HA -0.214 4.263 4.550 -0.122 0.000 0.286 37 Y C 2.680 178.582 175.900 0.004 0.000 1.145 37 Y CA 1.793 59.897 58.100 0.006 0.000 1.148 37 Y CB -0.100 38.380 38.460 0.032 0.000 0.981 37 Y HN 0.097 nan 8.280 nan 0.000 0.507 38 R N -0.718 119.875 120.500 0.154 0.000 2.235 38 R HA 0.018 4.286 4.340 -0.119 0.000 0.213 38 R C 2.103 178.474 176.300 0.118 0.000 1.059 38 R CA 0.696 56.869 56.100 0.122 0.000 0.997 38 R CB -0.212 30.177 30.300 0.147 0.000 0.884 38 R HN 0.359 nan 8.270 nan 0.000 0.462 39 A N 0.883 123.716 122.820 0.022 0.000 2.081 39 A HA 0.003 4.252 4.320 -0.119 0.000 0.214 39 A C 1.120 178.598 177.584 -0.177 0.000 1.158 39 A CA 0.429 52.465 52.037 -0.002 0.000 0.724 39 A CB -0.039 18.930 19.000 -0.052 0.000 0.826 39 A HN 0.304 nan 8.150 nan 0.000 0.463 40 T N -1.477 112.909 114.554 -0.280 0.000 2.904 40 T HA 0.399 4.677 4.350 -0.119 0.000 0.290 40 T C -0.366 174.126 174.700 -0.347 0.000 1.018 40 T CA -0.403 61.424 62.100 -0.455 0.000 1.075 40 T CB 0.415 68.823 68.868 -0.767 0.000 0.986 40 T HN 0.289 nan 8.240 nan 0.000 0.523 41 H N 1.411 120.106 119.070 -0.625 0.000 2.820 41 H HA 0.411 4.897 4.556 -0.117 0.000 0.278 41 H C 0.313 175.540 175.328 -0.169 0.000 1.142 41 H CA -0.604 55.183 56.048 -0.434 0.000 1.346 41 H CB 0.033 29.514 29.762 -0.468 0.000 1.438 41 H HN 0.522 nan 8.280 nan 0.000 0.473 42 R N 3.907 124.410 120.500 0.004 0.000 2.221 42 R HA 0.398 4.666 4.340 -0.119 0.000 0.327 42 R C -0.964 175.445 176.300 0.180 0.000 1.033 42 R CA -0.460 55.710 56.100 0.118 0.000 0.887 42 R CB 0.243 30.585 30.300 0.070 0.000 1.057 42 R HN 0.502 nan 8.270 nan 0.000 0.455 43 L N 5.219 126.592 121.223 0.250 0.000 2.365 43 L HA 0.520 4.788 4.340 -0.119 0.000 0.273 43 L C -1.147 175.867 176.870 0.240 0.000 1.000 43 L CA -1.231 53.736 54.840 0.212 0.000 0.819 43 L CB 1.918 44.101 42.059 0.206 0.000 1.284 43 L HN 0.478 nan 8.230 nan 0.000 0.418 44 L N 4.053 125.366 121.223 0.151 0.000 2.343 44 L HA 0.477 4.746 4.340 -0.119 0.000 0.278 44 L C -0.985 175.888 176.870 0.005 0.000 0.996 44 L CA -0.102 54.805 54.840 0.112 0.000 0.831 44 L CB 1.439 43.547 42.059 0.082 0.000 1.232 44 L HN 0.463 nan 8.230 nan 0.000 0.413 45 L N 6.472 127.677 121.223 -0.030 0.000 2.342 45 L HA 0.352 4.620 4.340 -0.119 0.000 0.285 45 L C -0.467 176.246 176.870 -0.261 0.000 1.095 45 L CA 0.125 54.894 54.840 -0.119 0.000 0.843 45 L CB 0.330 42.343 42.059 -0.076 0.000 1.201 45 L HN 0.592 nan 8.230 nan 0.000 0.445 46 L N 2.964 123.994 121.223 -0.322 0.000 2.313 46 L HA 0.943 5.211 4.340 -0.119 0.000 0.268 46 L C 0.328 176.805 176.870 -0.655 0.000 1.010 46 L CA -0.730 53.783 54.840 -0.544 0.000 0.814 46 L CB 2.034 43.886 42.059 -0.345 0.000 1.304 46 L HN 0.663 nan 8.230 nan 0.000 0.441 47 G N 0.070 108.542 108.800 -0.546 0.000 2.321 47 G HA2 0.373 4.262 3.960 -0.119 0.000 0.339 47 G HA3 0.373 4.262 3.960 -0.119 0.000 0.339 47 G C -1.204 173.702 174.900 0.011 0.000 1.518 47 G CA -0.297 44.450 45.100 -0.588 0.000 0.994 47 G HN 0.826 nan 8.290 nan 0.000 0.668 48 A N -0.287 122.586 122.820 0.088 0.000 2.325 48 A HA 0.765 5.013 4.320 -0.119 0.000 0.260 48 A C 1.449 179.110 177.584 0.128 0.000 1.133 48 A CA 0.862 53.002 52.037 0.171 0.000 0.801 48 A CB -0.203 18.904 19.000 0.179 0.000 1.092 48 A HN 2.398 nan 8.150 nan 0.000 0.504 49 G N -1.746 107.128 108.800 0.123 0.000 2.491 49 G HA2 0.408 4.297 3.960 -0.119 0.000 0.238 49 G HA3 0.408 4.297 3.960 -0.119 0.000 0.238 49 G C 0.169 175.112 174.900 0.070 0.000 1.277 49 G CA 0.530 45.688 45.100 0.097 0.000 0.851 49 G HN 0.950 nan 8.290 nan 0.000 0.573 50 E N -0.411 119.823 120.200 0.056 0.000 3.065 50 E HA -0.321 3.957 4.350 -0.119 0.000 0.277 50 E C 1.938 178.556 176.600 0.030 0.000 1.008 50 E CA 0.863 57.286 56.400 0.039 0.000 0.864 50 E CB -1.323 28.398 29.700 0.036 0.000 1.439 50 E HN 0.636 nan 8.360 nan 0.000 0.445 51 S N -1.417 114.302 115.700 0.032 0.000 2.406 51 S HA 0.111 4.509 4.470 -0.119 0.000 0.228 51 S C 1.666 176.272 174.600 0.011 0.000 1.020 51 S CA 0.882 59.096 58.200 0.023 0.000 0.965 51 S CB 0.738 63.946 63.200 0.013 0.000 0.798 51 S HN 0.824 nan 8.310 nan 0.000 0.488 52 G N 0.666 109.470 108.800 0.006 0.000 2.507 52 G HA2 -0.111 3.778 3.960 -0.119 0.000 0.205 52 G HA3 -0.111 3.778 3.960 -0.119 0.000 0.205 52 G C 0.683 175.585 174.900 0.004 0.000 0.996 52 G CA 0.087 45.190 45.100 0.005 0.000 0.776 52 G HN 0.387 nan 8.290 nan 0.000 0.532 53 K N 0.961 121.356 120.400 -0.010 0.000 1.991 53 K HA -0.071 4.178 4.320 -0.119 0.000 0.212 53 K C 2.544 179.132 176.600 -0.019 0.000 1.049 53 K CA 1.835 58.109 56.287 -0.022 0.000 0.932 53 K CB -0.347 32.129 32.500 -0.040 0.000 0.717 53 K HN 0.236 nan 8.250 nan 0.000 0.441 54 S N 0.720 116.407 115.700 -0.021 0.000 2.400 54 S HA -0.132 4.267 4.470 -0.119 0.000 0.232 54 S C 1.981 176.548 174.600 -0.055 0.000 1.025 54 S CA 1.760 59.935 58.200 -0.042 0.000 0.993 54 S CB -0.414 62.756 63.200 -0.050 0.000 0.808 54 S HN 0.370 nan 8.310 nan 0.000 0.478 55 T N 2.371 116.899 114.554 -0.044 0.000 2.857 55 T HA 0.091 4.370 4.350 -0.119 0.000 0.266 55 T C 1.655 176.317 174.700 -0.063 0.000 1.048 55 T CA 0.643 62.708 62.100 -0.057 0.000 1.139 55 T CB -0.181 68.656 68.868 -0.051 0.000 0.874 55 T HN 0.258 nan 8.240 nan 0.000 0.455 56 I N 1.565 122.116 120.570 -0.031 0.000 2.493 56 I HA -0.080 4.019 4.170 -0.119 0.000 0.254 56 I C 2.405 178.468 176.117 -0.090 0.000 1.160 56 I CA 0.925 62.213 61.300 -0.020 0.000 1.445 56 I CB -1.178 36.869 38.000 0.078 0.000 1.086 56 I HN 0.149 nan 8.210 nan 0.000 0.433 57 V N 0.935 120.797 119.914 -0.087 0.000 2.379 57 V HA -0.217 3.831 4.120 -0.119 0.000 0.245 57 V C 2.366 178.365 176.094 -0.159 0.000 1.044 57 V CA 1.443 63.675 62.300 -0.113 0.000 1.036 57 V CB -0.800 30.979 31.823 -0.074 0.000 0.664 57 V HN 0.357 nan 8.190 nan 0.000 0.453 58 K N -0.179 120.137 120.400 -0.140 0.000 2.147 58 K HA -0.155 4.094 4.320 -0.119 0.000 0.205 58 K C 2.330 178.815 176.600 -0.191 0.000 1.049 58 K CA 1.037 57.232 56.287 -0.153 0.000 0.936 58 K CB -0.202 32.222 32.500 -0.126 0.000 0.722 58 K HN 0.407 nan 8.250 nan 0.000 0.446 59 Q N 0.128 119.811 119.800 -0.195 0.000 2.084 59 Q HA -0.068 4.200 4.340 -0.119 0.000 0.202 59 Q C 2.118 177.921 176.000 -0.329 0.000 0.978 59 Q CA 1.175 56.842 55.803 -0.227 0.000 0.844 59 Q CB -0.102 28.526 28.738 -0.184 0.000 0.898 59 Q HN 0.349 nan 8.270 nan 0.000 0.426 60 M N 0.236 119.588 119.600 -0.412 0.000 2.159 60 M HA -0.120 4.288 4.480 -0.119 0.000 0.263 60 M C 2.012 177.974 176.300 -0.563 0.000 1.063 60 M CA 1.411 56.303 55.300 -0.679 0.000 1.110 60 M CB -0.787 31.240 32.600 -0.955 0.000 1.374 60 M HN 0.176 nan 8.290 nan 0.000 0.411 61 R N 0.115 120.398 120.500 -0.362 0.000 2.057 61 R HA 0.004 4.272 4.340 -0.119 0.000 0.229 61 R C 2.242 178.398 176.300 -0.240 0.000 1.136 61 R CA 1.200 57.154 56.100 -0.245 0.000 0.952 61 R CB -0.531 29.668 30.300 -0.169 0.000 0.848 61 R HN 0.328 nan 8.270 nan 0.000 0.430 62 I N 1.191 121.612 120.570 -0.249 0.000 2.315 62 I HA -0.295 3.804 4.170 -0.119 0.000 0.251 62 I C 2.008 177.947 176.117 -0.297 0.000 1.125 62 I CA 1.453 62.605 61.300 -0.247 0.000 1.392 62 I CB -0.208 37.653 38.000 -0.230 0.000 1.065 62 I HN 0.165 nan 8.210 nan 0.000 0.424 63 L N -1.273 119.697 121.223 -0.421 0.000 2.463 63 L HA 0.002 4.271 4.340 -0.119 0.000 0.219 63 L C 1.470 177.810 176.870 -0.883 0.000 1.088 63 L CA 0.730 55.179 54.840 -0.652 0.000 0.849 63 L CB -0.130 41.446 42.059 -0.804 0.000 1.012 63 L HN 0.262 nan 8.230 nan 0.000 0.468 64 H N -2.673 116.258 119.070 -0.232 0.000 3.398 64 H HA 0.349 4.834 4.556 -0.119 0.000 0.260 64 H C -0.437 174.861 175.328 -0.051 0.000 1.189 64 H CA -0.242 55.730 56.048 -0.128 0.000 1.145 64 H CB 1.114 30.788 29.762 -0.147 0.000 1.599 64 H HN -0.113 nan 8.280 nan 0.000 0.615 65 V N 1.464 121.357 119.914 -0.034 0.000 3.001 65 V HA 0.254 4.302 4.120 -0.119 0.000 0.314 65 V C -0.600 175.471 176.094 -0.038 0.000 1.099 65 V CA -1.207 61.090 62.300 -0.006 0.000 0.989 65 V CB 2.280 34.096 31.823 -0.010 0.000 1.040 65 V HN 0.323 nan 8.190 nan 0.000 0.434 66 N N 2.300 120.992 118.700 -0.014 0.000 2.425 66 N HA 0.675 5.343 4.740 -0.119 0.000 0.268 66 N C -0.115 175.391 175.510 -0.007 0.000 0.991 66 N CA -0.143 52.900 53.050 -0.012 0.000 0.931 66 N CB 2.001 40.491 38.487 0.005 0.000 1.130 66 N HN 1.086 nan 8.380 nan 0.000 0.493 67 G N 0.905 109.703 108.800 -0.003 0.000 2.088 67 G HA2 -0.031 3.857 3.960 -0.119 0.000 0.222 67 G HA3 -0.031 3.857 3.960 -0.119 0.000 0.222 67 G C -0.308 174.614 174.900 0.036 0.000 1.690 67 G CA -0.804 44.311 45.100 0.026 0.000 0.923 67 G HN 0.357 nan 8.290 nan 0.000 0.730 68 F N 2.248 122.170 119.950 -0.048 0.000 2.075 68 F HA 0.093 4.548 4.527 -0.119 0.000 0.297 68 F C 1.248 177.013 175.800 -0.058 0.000 1.113 68 F CA 2.054 60.023 58.000 -0.052 0.000 1.218 68 F CB 0.186 39.157 39.000 -0.049 0.000 0.984 68 F HN 0.572 nan 8.300 nan 0.000 0.472 88 K N 1.544 121.922 120.400 -0.036 0.000 2.074 88 K HA -0.170 4.079 4.320 -0.119 0.000 0.209 88 K C 1.531 178.085 176.600 -0.076 0.000 1.048 88 K CA 2.167 58.422 56.287 -0.053 0.000 0.926 88 K CB -0.159 32.304 32.500 -0.061 0.000 0.713 88 K HN 0.567 nan 8.250 nan 0.000 0.444 89 A N 0.376 123.157 122.820 -0.066 0.000 1.930 89 A HA -0.080 4.168 4.320 -0.119 0.000 0.217 89 A C 2.213 179.760 177.584 -0.061 0.000 1.175 89 A CA 2.011 54.008 52.037 -0.066 0.000 0.627 89 A CB -0.798 18.170 19.000 -0.053 0.000 0.815 89 A HN 0.472 nan 8.150 nan 0.000 0.443 90 T N 0.153 114.678 114.554 -0.049 0.000 2.867 90 T HA -0.105 4.174 4.350 -0.119 0.000 0.268 90 T C 1.857 176.526 174.700 -0.050 0.000 1.057 90 T CA 1.692 63.766 62.100 -0.043 0.000 1.136 90 T CB -0.142 68.707 68.868 -0.032 0.000 0.874 90 T HN 0.559 nan 8.240 nan 0.000 0.466 91 K N 0.596 120.963 120.400 -0.055 0.000 2.062 91 K HA 0.045 4.294 4.320 -0.119 0.000 0.205 91 K C 2.339 178.902 176.600 -0.062 0.000 1.051 91 K CA 0.650 56.905 56.287 -0.053 0.000 0.941 91 K CB -0.424 32.047 32.500 -0.048 0.000 0.719 91 K HN 0.090 nan 8.250 nan 0.000 0.440 92 V N 2.017 121.882 119.914 -0.081 0.000 2.324 92 V HA -0.277 3.771 4.120 -0.119 0.000 0.250 92 V C 2.415 178.458 176.094 -0.085 0.000 1.060 92 V CA 1.708 63.974 62.300 -0.056 0.000 1.042 92 V CB -0.421 31.349 31.823 -0.087 0.000 0.650 92 V HN 0.360 nan 8.190 nan 0.000 0.450 93 Q N -0.635 119.100 119.800 -0.107 0.000 2.119 93 Q HA -0.188 4.080 4.340 -0.119 0.000 0.201 93 Q C 2.048 177.976 176.000 -0.119 0.000 0.972 93 Q CA 1.564 57.283 55.803 -0.139 0.000 0.847 93 Q CB -0.459 28.227 28.738 -0.087 0.000 0.903 93 Q HN 0.657 nan 8.270 nan 0.000 0.433 94 D N 0.348 120.697 120.400 -0.085 0.000 2.097 94 D HA -0.079 4.490 4.640 -0.119 0.000 0.197 94 D C 2.001 178.226 176.300 -0.126 0.000 0.984 94 D CA 0.711 54.669 54.000 -0.070 0.000 0.826 94 D CB -0.200 40.572 40.800 -0.046 0.000 0.973 94 D HN 0.231 nan 8.370 nan 0.000 0.460 95 I N 0.736 121.194 120.570 -0.187 0.000 2.361 95 I HA -0.235 3.863 4.170 -0.119 0.000 0.251 95 I C 2.190 178.067 176.117 -0.401 0.000 1.133 95 I CA 1.050 62.094 61.300 -0.428 0.000 1.413 95 I CB -0.035 37.767 38.000 -0.330 0.000 1.073 95 I HN -0.040 nan 8.210 nan 0.000 0.424 96 K N 0.666 120.908 120.400 -0.263 0.000 2.031 96 K HA -0.104 4.144 4.320 -0.119 0.000 0.205 96 K C 1.794 178.377 176.600 -0.028 0.000 1.049 96 K CA 1.510 57.628 56.287 -0.282 0.000 0.939 96 K CB -0.289 31.742 32.500 -0.781 0.000 0.717 96 K HN 0.432 nan 8.250 nan 0.000 0.438 97 N N 0.961 119.658 118.700 -0.004 0.000 2.104 97 N HA -0.160 4.508 4.740 -0.119 0.000 0.190 97 N C 1.569 177.124 175.510 0.076 0.000 1.024 97 N CA 1.117 54.236 53.050 0.115 0.000 0.853 97 N CB -0.217 38.308 38.487 0.064 0.000 1.008 97 N HN 0.272 nan 8.380 nan 0.000 0.424 98 N N 0.787 119.482 118.700 -0.008 0.000 2.069 98 N HA -0.156 4.513 4.740 -0.119 0.000 0.191 98 N C 1.841 177.400 175.510 0.082 0.000 1.031 98 N CA 0.658 53.722 53.050 0.023 0.000 0.852 98 N CB -0.081 38.370 38.487 -0.060 0.000 1.018 98 N HN 0.108 nan 8.380 nan 0.000 0.423 99 L N 1.962 123.211 121.223 0.043 0.000 2.046 99 L HA -0.159 4.109 4.340 -0.119 0.000 0.208 99 L C 2.138 179.164 176.870 0.260 0.000 1.077 99 L CA 1.774 56.707 54.840 0.155 0.000 0.747 99 L CB -0.548 41.621 42.059 0.182 0.000 0.896 99 L HN 0.032 nan 8.230 nan 0.000 0.432 100 K N -0.409 120.189 120.400 0.331 0.000 2.009 100 K HA -0.222 4.027 4.320 -0.119 0.000 0.210 100 K C 1.968 178.669 176.600 0.168 0.000 1.049 100 K CA 1.965 58.462 56.287 0.350 0.000 0.929 100 K CB -0.232 32.344 32.500 0.127 0.000 0.714 100 K HN 0.494 nan 8.250 nan 0.000 0.440 101 E N 0.028 120.296 120.200 0.113 0.000 2.049 101 E HA -0.263 4.016 4.350 -0.119 0.000 0.198 101 E C 2.036 178.689 176.600 0.089 0.000 1.007 101 E CA 1.376 57.824 56.400 0.080 0.000 0.809 101 E CB -0.250 29.498 29.700 0.080 0.000 0.749 101 E HN 0.485 nan 8.360 nan 0.000 0.450 102 A N 1.173 124.052 122.820 0.099 0.000 1.865 102 A HA -0.219 4.029 4.320 -0.119 0.000 0.217 102 A C 2.238 179.859 177.584 0.063 0.000 1.191 102 A CA 1.507 53.594 52.037 0.083 0.000 0.623 102 A CB -0.621 18.399 19.000 0.033 0.000 0.826 102 A HN 0.259 nan 8.150 nan 0.000 0.444 103 I N 0.200 120.790 120.570 0.034 0.000 2.179 103 I HA -0.214 3.885 4.170 -0.119 0.000 0.242 103 I C 2.209 178.337 176.117 0.018 0.000 1.088 103 I CA 1.994 63.299 61.300 0.009 0.000 1.357 103 I CB -0.524 37.448 38.000 -0.047 0.000 1.051 103 I HN 0.493 nan 8.210 nan 0.000 0.409 104 E N -0.567 119.644 120.200 0.018 0.000 2.038 104 E HA -0.230 4.049 4.350 -0.119 0.000 0.195 104 E C 2.148 178.745 176.600 -0.005 0.000 1.000 104 E CA 2.020 58.410 56.400 -0.017 0.000 0.803 104 E CB -0.414 29.266 29.700 -0.033 0.000 0.750 104 E HN 0.473 nan 8.360 nan 0.000 0.448 105 T N 1.420 115.997 114.554 0.039 0.000 2.684 105 T HA -0.166 4.113 4.350 -0.119 0.000 0.267 105 T C 1.969 176.687 174.700 0.030 0.000 1.036 105 T CA 1.122 63.261 62.100 0.064 0.000 1.148 105 T CB -0.254 68.710 68.868 0.160 0.000 0.863 105 T HN 0.112 nan 8.240 nan 0.000 0.436 106 I N 1.371 122.010 120.570 0.114 0.000 2.163 106 I HA -0.191 3.907 4.170 -0.119 0.000 0.243 106 I C 2.655 178.766 176.117 -0.010 0.000 1.085 106 I CA 1.392 62.767 61.300 0.125 0.000 1.347 106 I CB -0.614 37.535 38.000 0.249 0.000 1.044 106 I HN 0.211 nan 8.210 nan 0.000 0.408 107 V N -0.739 119.171 119.914 -0.006 0.000 2.453 107 V HA -0.073 3.975 4.120 -0.119 0.000 0.247 107 V C 2.596 178.643 176.094 -0.078 0.000 1.048 107 V CA 1.402 63.681 62.300 -0.035 0.000 1.049 107 V CB -1.159 30.644 31.823 -0.033 0.000 0.672 107 V HN 0.307 nan 8.190 nan 0.000 0.457 108 A N 0.860 123.624 122.820 -0.093 0.000 1.940 108 A HA 0.025 4.273 4.320 -0.119 0.000 0.219 108 A C 2.447 179.939 177.584 -0.153 0.000 1.176 108 A CA 2.405 54.378 52.037 -0.106 0.000 0.631 108 A CB -1.012 17.934 19.000 -0.090 0.000 0.814 108 A HN 1.034 nan 8.150 nan 0.000 0.446 109 A N -0.907 121.756 122.820 -0.262 0.000 2.014 109 A HA 0.045 4.293 4.320 -0.119 0.000 0.218 109 A C 2.141 179.581 177.584 -0.240 0.000 1.163 109 A CA 1.309 53.106 52.037 -0.400 0.000 0.652 109 A CB -0.504 17.874 19.000 -1.037 0.000 0.808 109 A HN 0.528 nan 8.150 nan 0.000 0.449 110 M N 0.532 120.041 119.600 -0.152 0.000 2.088 110 M HA -0.222 4.187 4.480 -0.119 0.000 0.256 110 M C 2.475 178.742 176.300 -0.055 0.000 1.071 110 M CA 2.271 57.526 55.300 -0.075 0.000 1.097 110 M CB -0.507 32.070 32.600 -0.038 0.000 1.315 110 M HN 0.628 nan 8.290 nan 0.000 0.406 111 S N -0.394 115.273 115.700 -0.056 0.000 2.461 111 S HA -0.001 4.397 4.470 -0.119 0.000 0.228 111 S C 1.386 175.962 174.600 -0.039 0.000 1.005 111 S CA 0.760 58.937 58.200 -0.039 0.000 0.942 111 S CB -0.453 62.726 63.200 -0.034 0.000 0.776 111 S HN 0.433 nan 8.310 nan 0.000 0.514 112 N N 1.244 119.909 118.700 -0.059 0.000 2.463 112 N HA 0.267 4.936 4.740 -0.119 0.000 0.181 112 N C 0.339 175.830 175.510 -0.032 0.000 1.078 112 N CA 0.128 53.149 53.050 -0.048 0.000 0.902 112 N CB -0.229 38.221 38.487 -0.062 0.000 0.970 112 N HN 0.442 nan 8.380 nan 0.000 0.451 113 L N 1.067 122.268 121.223 -0.037 0.000 2.464 113 L HA 0.166 4.435 4.340 -0.119 0.000 0.264 113 L C 0.218 177.096 176.870 0.013 0.000 1.199 113 L CA -0.486 54.355 54.840 0.002 0.000 0.818 113 L CB 0.858 42.925 42.059 0.013 0.000 1.102 113 L HN -0.113 nan 8.230 nan 0.000 0.473 114 V N 0.073 120.004 119.914 0.028 0.000 2.357 114 V HA 0.449 4.498 4.120 -0.119 0.000 0.281 114 V C -1.939 174.172 176.094 0.028 0.000 1.015 114 V CA -1.441 60.873 62.300 0.024 0.000 0.827 114 V CB 0.530 32.367 31.823 0.023 0.000 1.018 114 V HN 0.638 nan 8.190 nan 0.000 0.432 115 P HA 0.448 nan 4.420 nan 0.000 0.274 115 P C -2.719 174.591 177.300 0.016 0.000 1.231 115 P CA -1.391 61.719 63.100 0.017 0.000 0.790 115 P CB 0.811 32.520 31.700 0.016 0.000 0.951 116 P HA 0.043 nan 4.420 nan 0.000 0.271 116 P C -0.390 176.914 177.300 0.007 0.000 1.218 116 P CA -0.020 63.081 63.100 0.002 0.000 0.780 116 P CB 0.628 32.325 31.700 -0.005 0.000 0.901 117 V N 2.784 122.702 119.914 0.006 0.000 2.539 117 V HA 0.288 4.337 4.120 -0.119 0.000 0.292 117 V C 0.618 176.716 176.094 0.007 0.000 1.045 117 V CA -0.378 61.929 62.300 0.013 0.000 0.945 117 V CB 1.232 33.071 31.823 0.027 0.000 0.993 117 V HN 0.509 nan 8.190 nan 0.000 0.464 118 E N 2.597 122.803 120.200 0.010 0.000 2.221 118 E HA 0.521 4.800 4.350 -0.119 0.000 0.268 118 E C -0.633 175.973 176.600 0.010 0.000 0.933 118 E CA -0.886 55.518 56.400 0.007 0.000 0.809 118 E CB 2.350 32.054 29.700 0.007 0.000 1.190 118 E HN 0.478 nan 8.360 nan 0.000 0.406 119 L N 1.571 122.799 121.223 0.009 0.000 2.490 119 L HA -0.017 4.251 4.340 -0.119 0.000 0.274 119 L C 1.544 178.420 176.870 0.010 0.000 1.201 119 L CA 0.029 54.875 54.840 0.010 0.000 0.869 119 L CB 0.380 42.446 42.059 0.012 0.000 1.123 119 L HN 0.713 nan 8.230 nan 0.000 0.484 120 A N 3.164 125.988 122.820 0.007 0.000 1.898 120 A HA -0.130 4.119 4.320 -0.119 0.000 0.216 120 A C 1.026 178.616 177.584 0.009 0.000 1.181 120 A CA 1.255 53.295 52.037 0.004 0.000 0.620 120 A CB -0.269 18.728 19.000 -0.005 0.000 0.819 120 A HN 0.747 nan 8.150 nan 0.000 0.442 121 N N -0.469 118.239 118.700 0.014 0.000 2.476 121 N HA 0.292 4.961 4.740 -0.119 0.000 0.257 121 N C -2.004 173.526 175.510 0.034 0.000 0.970 121 N CA -2.413 50.651 53.050 0.024 0.000 0.938 121 N CB 1.828 40.333 38.487 0.030 0.000 1.144 121 N HN -0.021 nan 8.380 nan 0.000 0.500 122 P HA -0.122 nan 4.420 nan 0.000 0.220 122 P C 0.652 177.990 177.300 0.063 0.000 1.148 122 P CA 0.879 64.002 63.100 0.038 0.000 0.803 122 P CB 0.629 32.346 31.700 0.028 0.000 0.782 123 E N 0.082 120.325 120.200 0.073 0.000 2.333 123 E HA -0.108 4.171 4.350 -0.119 0.000 0.198 123 E C 1.341 178.074 176.600 0.223 0.000 1.007 123 E CA 0.570 57.036 56.400 0.111 0.000 0.845 123 E CB -0.896 28.855 29.700 0.084 0.000 0.766 123 E HN 0.075 nan 8.360 nan 0.000 0.507 124 N N 0.133 118.924 118.700 0.152 0.000 2.434 124 N HA -0.064 4.604 4.740 -0.119 0.000 0.196 124 N C 1.001 176.540 175.510 0.048 0.000 1.183 124 N CA 0.150 53.262 53.050 0.103 0.000 0.849 124 N CB 0.217 38.722 38.487 0.029 0.000 0.992 124 N HN 0.180 nan 8.380 nan 0.000 0.460 125 Q N 0.267 120.148 119.800 0.135 0.000 2.079 125 Q HA -0.077 4.192 4.340 -0.119 0.000 0.200 125 Q C 1.611 177.662 176.000 0.084 0.000 0.974 125 Q CA 1.293 57.147 55.803 0.085 0.000 0.840 125 Q CB -0.379 28.412 28.738 0.088 0.000 0.898 125 Q HN 0.454 nan 8.270 nan 0.000 0.430 126 F N -0.333 119.585 119.950 -0.054 0.000 2.333 126 F HA 0.004 4.460 4.527 -0.119 0.000 0.300 126 F C 1.534 177.224 175.800 -0.182 0.000 1.083 126 F CA 0.990 58.946 58.000 -0.074 0.000 1.395 126 F CB -0.542 38.433 39.000 -0.043 0.000 1.056 126 F HN -0.034 nan 8.300 nan 0.000 0.529 127 R N 1.084 121.002 120.500 -0.971 0.000 2.062 127 R HA -0.055 4.213 4.340 -0.119 0.000 0.231 127 R C 2.312 178.341 176.300 -0.451 0.000 1.136 127 R CA 1.623 57.104 56.100 -1.032 0.000 0.948 127 R CB -1.013 28.847 30.300 -0.734 0.000 0.845 127 R HN 0.328 nan 8.270 nan 0.000 0.430 128 V N 2.033 121.799 119.914 -0.247 0.000 2.332 128 V HA -0.243 3.806 4.120 -0.119 0.000 0.248 128 V C 1.612 177.639 176.094 -0.111 0.000 1.055 128 V CA 1.936 64.155 62.300 -0.135 0.000 1.038 128 V CB -0.539 31.237 31.823 -0.078 0.000 0.651 128 V HN 0.252 nan 8.190 nan 0.000 0.450 129 D N -0.966 119.382 120.400 -0.087 0.000 2.123 129 D HA -0.207 4.361 4.640 -0.119 0.000 0.196 129 D C 1.924 178.199 176.300 -0.043 0.000 0.992 129 D CA 1.612 55.588 54.000 -0.040 0.000 0.833 129 D CB -0.319 40.494 40.800 0.020 0.000 0.954 129 D HN 0.586 nan 8.370 nan 0.000 0.455 130 Y N 1.419 121.607 120.300 -0.185 0.000 2.114 130 Y HA -0.188 4.290 4.550 -0.119 0.000 0.284 130 Y C 2.140 177.974 175.900 -0.110 0.000 1.143 130 Y CA 1.162 59.180 58.100 -0.137 0.000 1.135 130 Y CB -0.257 38.079 38.460 -0.207 0.000 0.980 130 Y HN -0.148 nan 8.280 nan 0.000 0.499 131 I N 0.424 120.889 120.570 -0.176 0.000 2.208 131 I HA -0.323 3.775 4.170 -0.119 0.000 0.245 131 I C 2.404 178.365 176.117 -0.260 0.000 1.097 131 I CA 1.540 62.705 61.300 -0.224 0.000 1.363 131 I CB -1.495 36.431 38.000 -0.124 0.000 1.051 131 I HN 0.367 nan 8.210 nan 0.000 0.413 132 L N 0.520 121.627 121.223 -0.193 0.000 2.217 132 L HA -0.131 4.137 4.340 -0.119 0.000 0.211 132 L C 2.542 179.301 176.870 -0.186 0.000 1.107 132 L CA 1.271 56.014 54.840 -0.162 0.000 0.783 132 L CB -0.555 41.438 42.059 -0.109 0.000 0.919 132 L HN 0.322 nan 8.230 nan 0.000 0.442 133 S N -0.292 115.273 115.700 -0.226 0.000 2.489 133 S HA -0.051 4.347 4.470 -0.119 0.000 0.228 133 S C 1.253 175.687 174.600 -0.278 0.000 0.995 133 S CA 0.557 58.632 58.200 -0.208 0.000 0.934 133 S CB -0.295 62.810 63.200 -0.158 0.000 0.771 133 S HN 0.306 nan 8.310 nan 0.000 0.522 134 V N -1.779 117.879 119.914 -0.427 0.000 2.933 134 V HA 0.518 4.566 4.120 -0.119 0.000 0.374 134 V C 1.166 176.977 176.094 -0.472 0.000 1.321 134 V CA -0.253 61.748 62.300 -0.499 0.000 1.290 134 V CB -0.162 31.196 31.823 -0.774 0.000 1.346 134 V HN 0.271 nan 8.190 nan 0.000 0.560 135 M N 1.730 121.148 119.600 -0.304 0.000 2.077 135 M HA 0.153 4.562 4.480 -0.119 0.000 0.261 135 M C 1.321 177.500 176.300 -0.202 0.000 1.070 135 M CA 1.922 57.083 55.300 -0.231 0.000 1.125 135 M CB -0.098 32.409 32.600 -0.154 0.000 1.339 135 M HN 0.472 nan 8.290 nan 0.000 0.409 136 N N 0.507 119.109 118.700 -0.163 0.000 2.328 136 N HA 0.184 4.853 4.740 -0.119 0.000 0.247 136 N C -0.971 174.480 175.510 -0.098 0.000 1.165 136 N CA 0.056 53.038 53.050 -0.114 0.000 0.873 136 N CB 0.299 38.741 38.487 -0.074 0.000 1.125 136 N HN 0.250 nan 8.380 nan 0.000 0.513 137 V N 0.275 120.106 119.914 -0.138 0.000 2.415 137 V HA 0.232 4.280 4.120 -0.119 0.000 0.267 137 V C -0.704 175.375 176.094 -0.026 0.000 1.042 137 V CA -1.133 61.125 62.300 -0.069 0.000 1.000 137 V CB 0.729 32.524 31.823 -0.047 0.000 1.015 137 V HN 0.008 nan 8.190 nan 0.000 0.478 138 P HA -0.110 nan 4.420 nan 0.000 0.215 138 P C 0.241 177.577 177.300 0.060 0.000 1.157 138 P CA 1.221 64.335 63.100 0.024 0.000 0.868 138 P CB 0.263 31.974 31.700 0.019 0.000 0.788 139 D N -0.176 120.268 120.400 0.073 0.000 2.622 139 D HA 0.147 4.716 4.640 -0.119 0.000 0.262 139 D C -0.536 175.841 176.300 0.128 0.000 1.189 139 D CA -0.557 53.496 54.000 0.088 0.000 0.985 139 D CB -0.320 40.512 40.800 0.054 0.000 0.994 139 D HN 0.037 nan 8.370 nan 0.000 0.513 140 F N 2.144 122.069 119.950 -0.041 0.000 2.471 140 F HA 0.066 4.521 4.527 -0.119 0.000 0.365 140 F C 1.156 176.943 175.800 -0.021 0.000 1.095 140 F CA -0.664 57.251 58.000 -0.142 0.000 1.174 140 F CB 0.843 39.609 39.000 -0.390 0.000 1.105 140 F HN -0.011 nan 8.300 nan 0.000 0.535 141 D N 5.598 125.690 120.400 -0.515 0.000 2.348 141 D HA -0.113 4.455 4.640 -0.119 0.000 0.216 141 D C 0.437 176.542 176.300 -0.324 0.000 0.970 141 D CA 0.958 54.769 54.000 -0.316 0.000 0.889 141 D CB -0.329 40.336 40.800 -0.226 0.000 0.912 141 D HN 0.556 nan 8.370 nan 0.000 0.524 142 F N -0.186 119.033 119.950 -1.218 0.000 2.807 142 F HA -0.185 4.270 4.527 -0.119 0.000 0.297 142 F C -1.799 173.754 175.800 -0.412 0.000 1.024 142 F CA -0.652 56.801 58.000 -0.912 0.000 1.008 142 F CB -1.815 36.873 39.000 -0.519 0.000 1.142 142 F HN 0.035 nan 8.300 nan 0.000 0.829 143 P HA 0.086 nan 4.420 nan 0.000 0.272 143 P C -1.967 175.405 177.300 0.119 0.000 1.230 143 P CA -1.107 61.979 63.100 -0.024 0.000 0.788 143 P CB 0.707 32.392 31.700 -0.026 0.000 0.949 144 P HA -0.195 nan 4.420 nan 0.000 0.217 144 P C 1.552 178.932 177.300 0.132 0.000 1.148 144 P CA 1.517 64.750 63.100 0.221 0.000 0.834 144 P CB -0.046 31.712 31.700 0.097 0.000 0.783 145 E N -1.530 118.660 120.200 -0.016 0.000 2.118 145 E HA -0.228 4.051 4.350 -0.119 0.000 0.195 145 E C 1.756 178.204 176.600 -0.253 0.000 0.992 145 E CA 0.779 57.028 56.400 -0.252 0.000 0.804 145 E CB -0.510 28.991 29.700 -0.332 0.000 0.741 145 E HN 0.169 nan 8.360 nan 0.000 0.458 146 F N 0.317 120.200 119.950 -0.112 0.000 2.046 146 F HA -0.276 4.180 4.527 -0.119 0.000 0.297 146 F C 1.753 177.541 175.800 -0.021 0.000 1.123 146 F CA 1.838 59.858 58.000 0.035 0.000 1.199 146 F CB -0.607 38.372 39.000 -0.035 0.000 0.972 146 F HN 0.053 nan 8.300 nan 0.000 0.474 147 Y N 0.845 121.305 120.300 0.266 0.000 2.207 147 Y HA -0.221 4.257 4.550 -0.119 0.000 0.287 147 Y C 2.497 178.357 175.900 -0.067 0.000 1.156 147 Y CA 1.933 60.102 58.100 0.115 0.000 1.182 147 Y CB -1.054 37.520 38.460 0.189 0.000 0.979 147 Y HN 0.238 nan 8.280 nan 0.000 0.521 148 E N -1.333 118.888 120.200 0.035 0.000 2.107 148 E HA -0.176 4.103 4.350 -0.119 0.000 0.191 148 E C 1.961 178.498 176.600 -0.106 0.000 0.982 148 E CA 0.967 57.328 56.400 -0.064 0.000 0.809 148 E CB -0.129 29.497 29.700 -0.123 0.000 0.756 148 E HN 0.524 nan 8.360 nan 0.000 0.459 149 H N 0.160 119.135 119.070 -0.158 0.000 2.357 149 H HA -0.005 4.479 4.556 -0.119 0.000 0.301 149 H C 2.087 177.299 175.328 -0.193 0.000 1.082 149 H CA 1.352 57.270 56.048 -0.216 0.000 1.342 149 H CB -0.471 29.143 29.762 -0.247 0.000 1.389 149 H HN 0.199 nan 8.280 nan 0.000 0.511 150 A N 1.146 123.871 122.820 -0.159 0.000 1.883 150 A HA -0.207 4.041 4.320 -0.119 0.000 0.217 150 A C 2.394 179.974 177.584 -0.007 0.000 1.186 150 A CA 1.941 53.863 52.037 -0.191 0.000 0.624 150 A CB -0.437 18.306 19.000 -0.428 0.000 0.822 150 A HN 0.369 nan 8.150 nan 0.000 0.444 151 K N -0.512 119.903 120.400 0.024 0.000 2.148 151 K HA -0.022 4.226 4.320 -0.119 0.000 0.204 151 K C 2.021 178.687 176.600 0.110 0.000 1.050 151 K CA 1.074 57.422 56.287 0.102 0.000 0.942 151 K CB -0.251 32.298 32.500 0.081 0.000 0.724 151 K HN 0.389 nan 8.250 nan 0.000 0.446 152 A N 0.869 123.728 122.820 0.065 0.000 1.970 152 A HA 0.000 4.249 4.320 -0.119 0.000 0.216 152 A C 1.980 179.594 177.584 0.049 0.000 1.170 152 A CA 0.683 52.752 52.037 0.054 0.000 0.645 152 A CB -0.270 18.758 19.000 0.048 0.000 0.816 152 A HN 0.266 nan 8.150 nan 0.000 0.447 153 L N -1.857 119.398 121.223 0.054 0.000 2.131 153 L HA -0.127 4.142 4.340 -0.119 0.000 0.206 153 L C 2.497 179.446 176.870 0.131 0.000 1.087 153 L CA 0.849 55.724 54.840 0.058 0.000 0.767 153 L CB -0.401 41.676 42.059 0.030 0.000 0.917 153 L HN 0.777 nan 8.230 nan 0.000 0.441 154 W N 1.609 122.883 121.300 -0.043 0.000 2.392 154 W HA -0.188 4.400 4.660 -0.119 0.000 0.279 154 W C 1.439 177.939 176.519 -0.032 0.000 1.225 154 W CA 1.171 58.489 57.345 -0.046 0.000 1.233 154 W CB 0.229 29.656 29.460 -0.056 0.000 1.122 154 W HN 0.255 nan 8.180 nan 0.000 0.561 155 E N -0.263 119.894 120.200 -0.072 0.000 2.479 155 E HA -0.063 4.215 4.350 -0.119 0.000 0.193 155 E C 0.366 176.895 176.600 -0.119 0.000 1.049 155 E CA -0.108 56.198 56.400 -0.157 0.000 0.870 155 E CB -0.057 29.608 29.700 -0.058 0.000 0.944 155 E HN 0.065 nan 8.360 nan 0.000 0.492 156 D N 1.489 121.844 120.400 -0.074 0.000 2.343 156 D HA -0.040 4.529 4.640 -0.119 0.000 0.255 156 D C 0.793 177.050 176.300 -0.071 0.000 1.187 156 D CA 0.060 54.032 54.000 -0.047 0.000 0.875 156 D CB 0.970 41.764 40.800 -0.010 0.000 1.136 156 D HN -0.016 nan 8.370 nan 0.000 0.469 157 E N 2.781 122.944 120.200 -0.061 0.000 2.171 157 E HA -0.155 4.123 4.350 -0.119 0.000 0.197 157 E C 1.741 178.324 176.600 -0.028 0.000 0.997 157 E CA 0.906 57.271 56.400 -0.058 0.000 0.810 157 E CB -0.109 29.567 29.700 -0.039 0.000 0.738 157 E HN 0.737 nan 8.360 nan 0.000 0.467 158 G N 0.972 109.767 108.800 -0.009 0.000 2.394 158 G HA2 -0.163 3.726 3.960 -0.119 0.000 0.215 158 G HA3 -0.163 3.726 3.960 -0.119 0.000 0.215 158 G C 1.843 176.763 174.900 0.034 0.000 1.165 158 G CA 0.702 45.809 45.100 0.012 0.000 0.784 158 G HN 0.179 nan 8.290 nan 0.000 0.535 159 V N 0.764 120.699 119.914 0.035 0.000 2.343 159 V HA -0.159 3.889 4.120 -0.119 0.000 0.247 159 V C 2.873 179.045 176.094 0.130 0.000 1.051 159 V CA 1.846 64.199 62.300 0.088 0.000 1.036 159 V CB -0.515 31.370 31.823 0.103 0.000 0.654 159 V HN 0.292 nan 8.190 nan 0.000 0.451 160 R N 0.274 120.784 120.500 0.016 0.000 2.105 160 R HA -0.148 4.121 4.340 -0.119 0.000 0.239 160 R C 2.449 178.833 176.300 0.140 0.000 1.135 160 R CA 1.504 57.605 56.100 0.001 0.000 0.967 160 R CB -0.608 29.588 30.300 -0.174 0.000 0.861 160 R HN 0.548 nan 8.270 nan 0.000 0.442 161 A N 0.418 123.288 122.820 0.083 0.000 1.933 161 A HA -0.213 4.035 4.320 -0.119 0.000 0.218 161 A C 2.362 180.019 177.584 0.121 0.000 1.175 161 A CA 1.542 53.629 52.037 0.082 0.000 0.628 161 A CB -0.923 18.107 19.000 0.049 0.000 0.814 161 A HN 0.562 nan 8.150 nan 0.000 0.444 162 C N -1.659 117.733 119.300 0.154 0.000 2.446 162 C HA -0.037 4.351 4.460 -0.119 0.000 0.279 162 C C 2.428 177.616 174.990 0.331 0.000 1.366 162 C CA 0.983 60.118 59.018 0.194 0.000 1.763 162 C CB -1.494 26.326 27.740 0.132 0.000 1.929 162 C HN 0.694 nan 8.230 nan 0.000 0.509 163 Y N 2.275 122.713 120.300 0.229 0.000 2.145 163 Y HA -0.074 4.404 4.550 -0.119 0.000 0.286 163 Y C 2.232 178.235 175.900 0.171 0.000 1.145 163 Y CA 2.160 60.421 58.100 0.268 0.000 1.148 163 Y CB -0.587 38.071 38.460 0.329 0.000 0.981 163 Y HN 0.298 nan 8.280 nan 0.000 0.507 164 E N 0.711 120.857 120.200 -0.090 0.000 2.331 164 E HA -0.174 4.105 4.350 -0.119 0.000 0.199 164 E C 1.329 177.848 176.600 -0.135 0.000 1.008 164 E CA 1.106 57.386 56.400 -0.199 0.000 0.843 164 E CB -0.285 29.391 29.700 -0.041 0.000 0.761 164 E HN 0.586 nan 8.360 nan 0.000 0.507 165 R N 0.631 121.120 120.500 -0.019 0.000 2.609 165 R HA 0.118 4.386 4.340 -0.119 0.000 0.326 165 R C 1.559 177.847 176.300 -0.019 0.000 1.090 165 R CA 0.193 56.311 56.100 0.031 0.000 1.072 165 R CB 0.212 30.587 30.300 0.125 0.000 1.330 165 R HN 0.048 nan 8.270 nan 0.000 0.572 166 S N 0.704 116.243 115.700 -0.270 0.000 2.547 166 S HA -0.134 4.264 4.470 -0.119 0.000 0.235 166 S C 1.534 175.725 174.600 -0.682 0.000 0.980 166 S CA 0.769 58.474 58.200 -0.825 0.000 0.941 166 S CB -0.247 62.589 63.200 -0.606 0.000 0.763 166 S HN 0.449 nan 8.310 nan 0.000 0.532 167 N N 1.633 120.124 118.700 -0.347 0.000 2.494 167 N HA -0.086 4.582 4.740 -0.119 0.000 0.182 167 N C 0.947 176.372 175.510 -0.141 0.000 1.076 167 N CA 0.707 53.609 53.050 -0.247 0.000 0.908 167 N CB -0.289 38.071 38.487 -0.211 0.000 0.967 167 N HN 0.620 nan 8.380 nan 0.000 0.449 168 E N -0.553 119.597 120.200 -0.084 0.000 2.442 168 E HA 0.019 4.298 4.350 -0.119 0.000 0.195 168 E C -0.117 176.581 176.600 0.164 0.000 1.030 168 E CA 0.295 56.740 56.400 0.075 0.000 0.869 168 E CB 0.048 29.841 29.700 0.154 0.000 0.857 168 E HN 0.593 nan 8.360 nan 0.000 0.505 169 Y N -1.955 118.353 120.300 0.013 0.000 2.944 169 Y HA 0.486 4.964 4.550 -0.119 0.000 0.312 169 Y C -0.565 175.346 175.900 0.018 0.000 1.417 169 Y CA -1.452 56.660 58.100 0.020 0.000 1.105 169 Y CB 0.512 38.988 38.460 0.026 0.000 1.364 169 Y HN -0.390 nan 8.280 nan 0.000 0.540 170 Q N 1.884 121.782 119.800 0.163 0.000 2.563 170 Q HA 0.367 4.635 4.340 -0.119 0.000 0.232 170 Q C -1.651 174.397 176.000 0.080 0.000 1.106 170 Q CA -0.267 55.572 55.803 0.062 0.000 0.913 170 Q CB 1.387 30.179 28.738 0.089 0.000 1.175 170 Q HN 0.666 nan 8.270 nan 0.000 0.540 171 L N 3.162 124.357 121.223 -0.047 0.000 2.329 171 L HA 0.519 4.787 4.340 -0.119 0.000 0.279 171 L C -0.140 176.752 176.870 0.037 0.000 1.014 171 L CA -0.807 54.053 54.840 0.033 0.000 0.814 171 L CB 1.183 43.237 42.059 -0.008 0.000 1.257 171 L HN 0.477 nan 8.230 nan 0.000 0.424 172 I N -0.127 120.491 120.570 0.081 0.000 2.696 172 I HA 0.238 4.336 4.170 -0.119 0.000 0.284 172 I C 0.294 176.457 176.117 0.076 0.000 1.129 172 I CA -0.289 61.056 61.300 0.075 0.000 1.410 172 I CB 0.628 38.686 38.000 0.097 0.000 1.399 172 I HN 0.636 nan 8.210 nan 0.000 0.579 173 D N 2.894 123.325 120.400 0.051 0.000 2.133 173 D HA -0.188 4.380 4.640 -0.119 0.000 0.195 173 D C 1.888 178.210 176.300 0.036 0.000 0.997 173 D CA 2.239 56.259 54.000 0.033 0.000 0.840 173 D CB -0.205 40.595 40.800 0.001 0.000 0.947 173 D HN 0.864 nan 8.370 nan 0.000 0.452 174 C N -0.184 119.140 119.300 0.039 0.000 2.546 174 C HA 0.600 4.989 4.460 -0.119 0.000 0.275 174 C C 2.487 177.505 174.990 0.046 0.000 1.393 174 C CA -0.551 58.454 59.018 -0.021 0.000 1.703 174 C CB -1.227 26.513 27.740 -0.000 0.000 1.710 174 C HN 0.198 nan 8.230 nan 0.000 0.581 175 A N 1.522 124.390 122.820 0.080 0.000 1.859 175 A HA -0.325 3.924 4.320 -0.119 0.000 0.218 175 A C 2.412 179.880 177.584 -0.192 0.000 1.209 175 A CA 2.314 54.355 52.037 0.006 0.000 0.639 175 A CB -1.092 17.944 19.000 0.059 0.000 0.835 175 A HN 0.717 nan 8.150 nan 0.000 0.450 176 Q N -2.400 117.297 119.800 -0.171 0.000 2.226 176 Q HA -0.222 4.047 4.340 -0.119 0.000 0.204 176 Q C 1.889 177.814 176.000 -0.125 0.000 0.975 176 Q CA 1.849 57.515 55.803 -0.229 0.000 0.866 176 Q CB -0.267 28.506 28.738 0.059 0.000 0.915 176 Q HN 0.786 nan 8.270 nan 0.000 0.440 177 Y N -0.085 120.086 120.300 -0.216 0.000 2.133 177 Y HA -0.231 4.247 4.550 -0.119 0.000 0.287 177 Y C 1.462 177.200 175.900 -0.271 0.000 1.134 177 Y CA 1.846 59.773 58.100 -0.288 0.000 1.133 177 Y CB -0.334 37.830 38.460 -0.494 0.000 0.987 177 Y HN 0.119 nan 8.280 nan 0.000 0.502 178 F N -0.357 119.568 119.950 -0.041 0.000 2.259 178 F HA -0.091 4.364 4.527 -0.120 0.000 0.298 178 F C 2.159 177.816 175.800 -0.238 0.000 1.088 178 F CA 0.889 58.818 58.000 -0.117 0.000 1.358 178 F CB -0.951 38.057 39.000 0.013 0.000 1.040 178 F HN 0.041 nan 8.300 nan 0.000 0.505 179 L N -0.393 120.688 121.223 -0.237 0.000 2.141 179 L HA -0.193 4.075 4.340 -0.119 0.000 0.209 179 L C 1.702 178.334 176.870 -0.397 0.000 1.094 179 L CA 1.054 55.548 54.840 -0.578 0.000 0.763 179 L CB -0.518 40.652 42.059 -1.483 0.000 0.908 179 L HN 0.005 nan 8.230 nan 0.000 0.437 180 D N 0.468 120.739 120.400 -0.215 0.000 2.348 180 D HA -0.101 4.468 4.640 -0.119 0.000 0.216 180 D C 1.200 177.464 176.300 -0.061 0.000 0.970 180 D CA 0.918 54.912 54.000 -0.010 0.000 0.889 180 D CB 0.147 40.939 40.800 -0.012 0.000 0.912 180 D HN 0.484 nan 8.370 nan 0.000 0.524 181 K N -0.204 120.125 120.400 -0.119 0.000 2.826 181 K HA 0.269 4.517 4.320 -0.119 0.000 0.206 181 K C 1.073 177.616 176.600 -0.096 0.000 1.116 181 K CA -0.149 56.070 56.287 -0.114 0.000 1.045 181 K CB 0.094 32.488 32.500 -0.177 0.000 0.758 181 K HN -0.072 nan 8.250 nan 0.000 0.465 182 I N 1.632 122.173 120.570 -0.048 0.000 2.248 182 I HA -0.332 3.767 4.170 -0.119 0.000 0.248 182 I C 1.403 177.475 176.117 -0.076 0.000 1.107 182 I CA 1.454 62.753 61.300 -0.000 0.000 1.373 182 I CB -0.196 37.845 38.000 0.067 0.000 1.055 182 I HN 0.338 nan 8.210 nan 0.000 0.418 183 D N 0.475 120.830 120.400 -0.076 0.000 2.097 183 D HA -0.144 4.425 4.640 -0.119 0.000 0.195 183 D C 2.378 178.576 176.300 -0.170 0.000 0.989 183 D CA 1.247 55.182 54.000 -0.107 0.000 0.827 183 D CB -0.399 40.366 40.800 -0.058 0.000 0.966 183 D HN 0.166 nan 8.370 nan 0.000 0.456 184 V N 1.560 121.374 119.914 -0.168 0.000 2.287 184 V HA -0.225 3.823 4.120 -0.119 0.000 0.248 184 V C 2.523 178.367 176.094 -0.415 0.000 1.053 184 V CA 1.207 63.387 62.300 -0.199 0.000 1.027 184 V CB -0.383 31.352 31.823 -0.146 0.000 0.646 184 V HN 0.199 nan 8.190 nan 0.000 0.447 185 I N 0.623 120.858 120.570 -0.558 0.000 2.493 185 I HA -0.226 3.872 4.170 -0.119 0.000 0.254 185 I C 2.460 178.214 176.117 -0.606 0.000 1.160 185 I CA 1.624 62.388 61.300 -0.893 0.000 1.445 185 I CB -0.457 37.221 38.000 -0.537 0.000 1.086 185 I HN 0.455 nan 8.210 nan 0.000 0.433 186 K N 0.471 120.519 120.400 -0.588 0.000 2.366 186 K HA -0.007 4.242 4.320 -0.119 0.000 0.198 186 K C 0.645 177.017 176.600 -0.380 0.000 1.044 186 K CA 0.195 56.001 56.287 -0.801 0.000 0.973 186 K CB -0.028 31.725 32.500 -1.244 0.000 0.767 186 K HN 0.176 nan 8.250 nan 0.000 0.475 187 Q N 1.999 121.667 119.800 -0.220 0.000 2.432 187 Q HA -0.046 4.222 4.340 -0.119 0.000 0.264 187 Q C 0.034 176.021 176.000 -0.021 0.000 1.035 187 Q CA 0.675 56.424 55.803 -0.089 0.000 0.908 187 Q CB 0.772 29.489 28.738 -0.035 0.000 1.280 187 Q HN 0.271 nan 8.270 nan 0.000 0.455 188 D N 0.768 121.158 120.400 -0.017 0.000 2.117 188 D HA -0.156 4.412 4.640 -0.119 0.000 0.198 188 D C 0.588 176.894 176.300 0.009 0.000 0.982 188 D CA 1.453 55.451 54.000 -0.004 0.000 0.828 188 D CB 0.100 40.892 40.800 -0.013 0.000 0.967 188 D HN 0.596 nan 8.370 nan 0.000 0.464 189 D N 0.073 120.480 120.400 0.012 0.000 2.400 189 D HA -0.137 4.432 4.640 -0.119 0.000 0.243 189 D C -0.222 176.103 176.300 0.041 0.000 1.184 189 D CA -0.428 53.575 54.000 0.005 0.000 0.853 189 D CB -0.939 39.858 40.800 -0.006 0.000 0.944 189 D HN 0.229 nan 8.370 nan 0.000 0.501 190 Y N 1.415 121.681 120.300 -0.056 0.000 2.537 190 Y HA 0.336 4.814 4.550 -0.119 0.000 0.339 190 Y C -0.922 174.960 175.900 -0.031 0.000 1.066 190 Y CA -0.935 57.138 58.100 -0.046 0.000 1.357 190 Y CB 0.592 39.011 38.460 -0.068 0.000 1.175 190 Y HN -0.164 nan 8.280 nan 0.000 0.525 191 V N 9.120 128.753 119.914 -0.469 0.000 2.487 191 V HA 0.381 4.429 4.120 -0.119 0.000 0.298 191 V C -2.274 173.516 176.094 -0.506 0.000 1.028 191 V CA -2.227 59.775 62.300 -0.497 0.000 0.860 191 V CB 1.670 33.378 31.823 -0.193 0.000 0.991 191 V HN 0.708 nan 8.190 nan 0.000 0.427 192 P HA 0.173 nan 4.420 nan 0.000 0.267 192 P C 0.098 177.437 177.300 0.066 0.000 1.209 192 P CA 0.208 63.231 63.100 -0.129 0.000 0.763 192 P CB 0.495 32.145 31.700 -0.083 0.000 0.816 193 S N 1.818 117.601 115.700 0.138 0.000 2.634 193 S HA 0.131 4.529 4.470 -0.119 0.000 0.261 193 S C 0.930 175.536 174.600 0.011 0.000 1.271 193 S CA -0.324 57.928 58.200 0.086 0.000 0.985 193 S CB 0.511 63.780 63.200 0.115 0.000 0.968 193 S HN 0.316 nan 8.310 nan 0.000 0.568 194 D N 0.462 120.810 120.400 -0.086 0.000 2.092 194 D HA -0.142 4.427 4.640 -0.119 0.000 0.193 194 D C 1.948 178.212 176.300 -0.060 0.000 0.994 194 D CA 1.781 55.707 54.000 -0.122 0.000 0.828 194 D CB -0.574 40.123 40.800 -0.172 0.000 0.963 194 D HN 0.696 nan 8.370 nan 0.000 0.450 195 Q N 0.891 120.675 119.800 -0.028 0.000 2.112 195 Q HA -0.171 4.097 4.340 -0.119 0.000 0.206 195 Q C 1.365 177.341 176.000 -0.039 0.000 0.987 195 Q CA 1.756 57.530 55.803 -0.048 0.000 0.858 195 Q CB -0.314 28.434 28.738 0.017 0.000 0.905 195 Q HN 0.171 nan 8.270 nan 0.000 0.420 196 D N -0.418 120.082 120.400 0.166 0.000 2.104 196 D HA -0.165 4.404 4.640 -0.119 0.000 0.194 196 D C 1.832 178.294 176.300 0.270 0.000 0.994 196 D CA 1.289 55.510 54.000 0.369 0.000 0.830 196 D CB -0.266 40.820 40.800 0.477 0.000 0.959 196 D HN 0.323 nan 8.370 nan 0.000 0.452 197 L N -0.074 121.221 121.223 0.120 0.000 2.131 197 L HA -0.120 4.149 4.340 -0.119 0.000 0.210 197 L C 2.413 179.289 176.870 0.009 0.000 1.092 197 L CA 0.568 55.440 54.840 0.054 0.000 0.759 197 L CB -0.304 41.745 42.059 -0.017 0.000 0.903 197 L HN 0.054 nan 8.230 nan 0.000 0.435 198 L N -0.899 120.295 121.223 -0.048 0.000 2.131 198 L HA -0.068 4.200 4.340 -0.119 0.000 0.206 198 L C 2.703 179.499 176.870 -0.123 0.000 1.087 198 L CA 0.635 55.415 54.840 -0.100 0.000 0.767 198 L CB -0.351 41.624 42.059 -0.139 0.000 0.917 198 L HN 0.162 nan 8.230 nan 0.000 0.441 199 R N -0.469 119.914 120.500 -0.196 0.000 2.236 199 R HA 0.013 4.282 4.340 -0.119 0.000 0.208 199 R C 0.774 177.085 176.300 0.017 0.000 1.036 199 R CA 0.136 56.063 56.100 -0.289 0.000 1.001 199 R CB -1.148 28.645 30.300 -0.844 0.000 0.896 199 R HN 0.305 nan 8.270 nan 0.000 0.464 200 C N 2.351 121.774 119.300 0.204 0.000 2.662 200 C HA 0.211 4.600 4.460 -0.119 0.000 0.420 200 C C 0.786 175.855 174.990 0.132 0.000 1.314 200 C CA -0.472 58.720 59.018 0.290 0.000 1.963 200 C CB -0.149 27.712 27.740 0.200 0.000 2.686 200 C HN 0.317 nan 8.230 nan 0.000 0.609 201 R N 4.325 124.903 120.500 0.130 0.000 2.409 201 R HA 0.675 4.944 4.340 -0.119 0.000 0.313 201 R C -1.855 174.472 176.300 0.046 0.000 0.953 201 R CA -0.339 55.804 56.100 0.072 0.000 0.849 201 R CB 1.351 31.700 30.300 0.081 0.000 1.171 201 R HN 0.671 nan 8.270 nan 0.000 0.458 202 V N 5.745 125.671 119.914 0.020 0.000 2.577 202 V HA 0.262 4.311 4.120 -0.119 0.000 0.303 202 V C -0.257 175.844 176.094 0.011 0.000 1.042 202 V CA -1.032 61.273 62.300 0.008 0.000 0.872 202 V CB 1.755 33.565 31.823 -0.022 0.000 0.998 202 V HN 0.674 nan 8.190 nan 0.000 0.423 203 L N 4.667 125.908 121.223 0.029 0.000 2.490 203 L HA 0.351 4.619 4.340 -0.119 0.000 0.274 203 L C 0.521 177.425 176.870 0.056 0.000 1.201 203 L CA 1.172 56.041 54.840 0.047 0.000 0.869 203 L CB 0.962 43.054 42.059 0.056 0.000 1.123 203 L HN 0.790 nan 8.230 nan 0.000 0.484 204 T N 3.987 118.591 114.554 0.084 0.000 2.733 204 T HA 0.319 4.598 4.350 -0.119 0.000 0.294 204 T C 0.202 175.022 174.700 0.199 0.000 0.956 204 T CA -0.270 61.914 62.100 0.141 0.000 0.987 204 T CB 0.517 69.472 68.868 0.145 0.000 0.920 204 T HN 0.647 nan 8.240 nan 0.000 0.470 205 S N 2.972 118.824 115.700 0.253 0.000 2.078 205 S HA 0.686 5.084 4.470 -0.119 0.000 0.168 205 S C 0.582 175.294 174.600 0.187 0.000 1.542 205 S CA -0.574 57.742 58.200 0.194 0.000 1.223 205 S CB 0.317 63.600 63.200 0.139 0.000 1.152 205 S HN 1.168 nan 8.310 nan 0.000 0.452 206 G N 1.255 110.159 108.800 0.174 0.000 2.350 206 G HA2 0.196 4.084 3.960 -0.119 0.000 0.282 206 G HA3 0.196 4.084 3.960 -0.119 0.000 0.282 206 G C -1.881 172.973 174.900 -0.077 0.000 1.314 206 G CA -0.998 44.085 45.100 -0.029 0.000 0.915 206 G HN 0.341 nan 8.290 nan 0.000 0.499 207 I N 0.446 120.817 120.570 -0.332 0.000 2.378 207 I HA 0.587 4.686 4.170 -0.119 0.000 0.291 207 I C -1.027 174.829 176.117 -0.435 0.000 0.992 207 I CA -0.521 60.672 61.300 -0.177 0.000 1.154 207 I CB 1.445 39.409 38.000 -0.061 0.000 1.315 207 I HN 0.273 nan 8.210 nan 0.000 0.448 208 F N 3.957 123.963 119.950 0.093 0.000 2.507 208 F HA 0.449 4.904 4.527 -0.119 0.000 0.325 208 F C 0.195 175.993 175.800 -0.003 0.000 1.116 208 F CA -0.727 57.300 58.000 0.045 0.000 0.930 208 F CB 1.711 40.718 39.000 0.013 0.000 1.146 208 F HN 0.393 nan 8.300 nan 0.000 0.447 209 E N 1.360 121.593 120.200 0.056 0.000 2.179 209 E HA 0.535 4.813 4.350 -0.119 0.000 0.275 209 E C -1.300 175.197 176.600 -0.172 0.000 0.945 209 E CA -0.494 55.748 56.400 -0.263 0.000 0.792 209 E CB 1.473 30.873 29.700 -0.499 0.000 1.125 209 E HN 0.633 nan 8.360 nan 0.000 0.397 210 T N 4.683 119.122 114.554 -0.191 0.000 2.809 210 T HA 0.352 4.630 4.350 -0.119 0.000 0.284 210 T C -0.881 173.791 174.700 -0.045 0.000 0.992 210 T CA -0.784 61.279 62.100 -0.062 0.000 0.957 210 T CB 0.972 69.853 68.868 0.022 0.000 0.942 210 T HN 0.314 nan 8.240 nan 0.000 0.439 211 K N 3.319 123.681 120.400 -0.063 0.000 2.221 211 K HA 0.768 5.016 4.320 -0.119 0.000 0.258 211 K C -0.872 175.803 176.600 0.125 0.000 0.944 211 K CA -0.802 55.413 56.287 -0.119 0.000 0.823 211 K CB 1.583 33.881 32.500 -0.337 0.000 1.113 211 K HN 0.627 nan 8.250 nan 0.000 0.431 212 F N -1.305 118.664 119.950 0.031 0.000 2.745 212 F HA 0.458 4.913 4.527 -0.119 0.000 0.316 212 F C -1.603 174.269 175.800 0.121 0.000 1.155 212 F CA -1.254 56.781 58.000 0.058 0.000 0.937 212 F CB 1.392 40.417 39.000 0.041 0.000 1.361 212 F HN 0.310 nan 8.300 nan 0.000 0.472 213 Q N 1.063 121.058 119.800 0.326 0.000 2.347 213 Q HA 0.758 5.027 4.340 -0.119 0.000 0.271 213 Q C -1.821 174.327 176.000 0.247 0.000 1.064 213 Q CA -1.286 54.625 55.803 0.180 0.000 0.800 213 Q CB 3.424 32.211 28.738 0.082 0.000 1.304 213 Q HN 0.599 nan 8.270 nan 0.000 0.438 214 V N 1.329 121.379 119.914 0.226 0.000 2.524 214 V HA 0.233 4.282 4.120 -0.119 0.000 0.297 214 V C -0.840 175.337 176.094 0.138 0.000 1.035 214 V CA -0.872 61.549 62.300 0.202 0.000 0.867 214 V CB 1.644 33.601 31.823 0.223 0.000 1.004 214 V HN 0.855 nan 8.190 nan 0.000 0.426 215 D N 4.078 124.538 120.400 0.101 0.000 2.699 215 D HA -0.152 4.416 4.640 -0.119 0.000 0.239 215 D C 0.848 177.152 176.300 0.006 0.000 1.136 215 D CA 0.957 54.990 54.000 0.054 0.000 0.668 215 D CB -0.508 40.325 40.800 0.055 0.000 1.060 215 D HN 0.819 nan 8.370 nan 0.000 0.429 216 K N -3.419 116.980 120.400 -0.001 0.000 3.274 216 K HA -0.201 4.048 4.320 -0.119 0.000 0.300 216 K C -0.239 176.287 176.600 -0.124 0.000 1.230 216 K CA 0.749 57.009 56.287 -0.045 0.000 0.884 216 K CB -1.887 30.590 32.500 -0.039 0.000 1.242 216 K HN 0.367 nan 8.250 nan 0.000 0.467 217 V N 2.025 121.839 119.914 -0.167 0.000 2.459 217 V HA 0.300 4.348 4.120 -0.119 0.000 0.295 217 V C 0.339 176.098 176.094 -0.559 0.000 1.029 217 V CA -0.991 61.063 62.300 -0.410 0.000 0.874 217 V CB 1.929 33.475 31.823 -0.462 0.000 0.985 217 V HN 0.099 nan 8.190 nan 0.000 0.438 218 N N 3.729 122.010 118.700 -0.698 0.000 2.479 218 N HA 0.563 5.232 4.740 -0.119 0.000 0.285 218 N C -1.134 173.846 175.510 -0.884 0.000 1.075 218 N CA -0.158 52.549 53.050 -0.573 0.000 0.967 218 N CB 1.422 39.721 38.487 -0.313 0.000 1.137 218 N HN 0.453 nan 8.380 nan 0.000 0.472 219 F N 0.699 120.370 119.950 -0.465 0.000 2.477 219 F HA 0.267 4.721 4.527 -0.121 0.000 0.335 219 F C 0.507 176.115 175.800 -0.319 0.000 1.130 219 F CA -0.641 57.031 58.000 -0.546 0.000 0.948 219 F CB 1.185 39.505 39.000 -1.134 0.000 1.154 219 F HN 0.301 nan 8.300 nan 0.000 0.439 220 H N 4.768 123.727 119.070 -0.185 0.000 2.597 220 H HA 0.411 4.895 4.556 -0.119 0.000 0.303 220 H C -0.546 174.665 175.328 -0.194 0.000 1.057 220 H CA -0.616 55.295 56.048 -0.227 0.000 1.261 220 H CB 1.633 31.281 29.762 -0.189 0.000 1.397 220 H HN 0.522 nan 8.280 nan 0.000 0.461 221 M N 4.414 123.928 119.600 -0.144 0.000 2.227 221 M HA 0.323 4.731 4.480 -0.119 0.000 0.335 221 M C -1.678 174.492 176.300 -0.217 0.000 1.053 221 M CA -0.827 54.452 55.300 -0.035 0.000 0.973 221 M CB 0.891 33.568 32.600 0.127 0.000 1.623 221 M HN 0.383 nan 8.290 nan 0.000 0.434 222 F N 2.753 122.740 119.950 0.061 0.000 2.427 222 F HA 0.354 4.811 4.527 -0.116 0.000 0.346 222 F C 0.102 175.906 175.800 0.006 0.000 1.120 222 F CA -0.549 57.473 58.000 0.036 0.000 1.033 222 F CB 0.978 39.984 39.000 0.011 0.000 1.126 222 F HN 0.481 nan 8.300 nan 0.000 0.462 223 D N 2.802 123.317 120.400 0.191 0.000 2.163 223 D HA 0.579 5.148 4.640 -0.119 0.000 0.248 223 D C -0.881 175.507 176.300 0.147 0.000 1.035 223 D CA -0.258 53.817 54.000 0.125 0.000 0.872 223 D CB 1.754 42.626 40.800 0.119 0.000 1.183 223 D HN 0.332 nan 8.370 nan 0.000 0.445 224 V N -0.119 119.826 119.914 0.051 0.000 3.156 224 V HA 0.943 4.991 4.120 -0.119 0.000 0.311 224 V C 0.335 176.536 176.094 0.179 0.000 1.208 224 V CA -0.915 61.423 62.300 0.063 0.000 1.063 224 V CB 1.237 32.911 31.823 -0.248 0.000 1.098 224 V HN 0.560 nan 8.190 nan 0.000 0.452 225 G N -0.322 108.666 108.800 0.313 0.000 2.338 225 G HA2 0.513 4.402 3.960 -0.119 0.000 0.298 225 G HA3 0.513 4.402 3.960 -0.119 0.000 0.298 225 G C 0.682 175.859 174.900 0.462 0.000 1.140 225 G CA 0.055 45.345 45.100 0.317 0.000 0.860 225 G HN 1.447 nan 8.290 nan 0.000 0.470 226 G N 0.786 109.781 108.800 0.325 0.000 2.545 226 G HA2 0.014 3.902 3.960 -0.119 0.000 0.212 226 G HA3 0.014 3.902 3.960 -0.119 0.000 0.212 226 G C 0.812 175.838 174.900 0.211 0.000 1.144 226 G CA -0.119 45.201 45.100 0.367 0.000 0.813 226 G HN 0.609 nan 8.290 nan 0.000 0.531 227 Q N 0.181 120.065 119.800 0.140 0.000 2.349 227 Q HA 0.124 4.393 4.340 -0.119 0.000 0.287 227 Q C 1.235 177.245 176.000 0.017 0.000 1.044 227 Q CA -0.204 55.644 55.803 0.075 0.000 0.918 227 Q CB 0.848 29.627 28.738 0.069 0.000 1.242 227 Q HN 0.287 nan 8.270 nan 0.000 0.405 228 R N 1.443 121.938 120.500 -0.009 0.000 2.153 228 R HA -0.261 4.008 4.340 -0.119 0.000 0.252 228 R C 1.566 177.821 176.300 -0.075 0.000 1.158 228 R CA 1.777 57.842 56.100 -0.059 0.000 0.975 228 R CB -0.155 30.131 30.300 -0.024 0.000 0.871 228 R HN 0.691 nan 8.270 nan 0.000 0.450 229 D N 0.489 120.872 120.400 -0.029 0.000 2.123 229 D HA -0.174 4.395 4.640 -0.119 0.000 0.196 229 D C 1.520 177.802 176.300 -0.030 0.000 0.992 229 D CA 1.265 55.254 54.000 -0.019 0.000 0.833 229 D CB 0.102 40.909 40.800 0.011 0.000 0.954 229 D HN 0.188 nan 8.370 nan 0.000 0.455 230 E N -0.152 120.039 120.200 -0.015 0.000 2.385 230 E HA 0.029 4.307 4.350 -0.119 0.000 0.194 230 E C 2.142 178.679 176.600 -0.106 0.000 1.013 230 E CA 0.014 56.429 56.400 0.024 0.000 0.866 230 E CB -0.049 29.742 29.700 0.152 0.000 0.832 230 E HN 0.416 nan 8.360 nan 0.000 0.500 231 R N 0.763 121.014 120.500 -0.414 0.000 2.303 231 R HA -0.040 4.228 4.340 -0.119 0.000 0.225 231 R C 2.140 178.066 176.300 -0.624 0.000 1.114 231 R CA 0.650 56.074 56.100 -1.127 0.000 1.007 231 R CB -0.190 29.463 30.300 -1.079 0.000 0.861 231 R HN 0.100 nan 8.270 nan 0.000 0.471 232 R N 0.953 121.294 120.500 -0.266 0.000 2.096 232 R HA -0.100 4.168 4.340 -0.119 0.000 0.235 232 R C 1.701 177.958 176.300 -0.072 0.000 1.127 232 R CA 1.229 57.252 56.100 -0.129 0.000 0.968 232 R CB -0.126 30.127 30.300 -0.079 0.000 0.861 232 R HN 0.187 nan 8.270 nan 0.000 0.440 233 K N -0.507 119.890 120.400 -0.006 0.000 2.432 233 K HA -0.081 4.168 4.320 -0.119 0.000 0.196 233 K C 1.320 177.959 176.600 0.064 0.000 1.038 233 K CA 0.522 56.829 56.287 0.033 0.000 0.986 233 K CB 0.062 32.605 32.500 0.073 0.000 0.782 233 K HN 0.174 nan 8.250 nan 0.000 0.485 234 W N 1.197 122.365 121.300 -0.221 0.000 2.350 234 W HA -0.110 4.475 4.660 -0.125 0.000 0.289 234 W C 1.815 177.713 176.519 -1.036 0.000 1.215 234 W CA 0.218 57.356 57.345 -0.346 0.000 1.236 234 W CB -0.723 28.705 29.460 -0.052 0.000 1.130 234 W HN 0.078 nan 8.180 nan 0.000 0.541 235 I N 0.610 120.678 120.570 -0.837 0.000 2.567 235 I HA -0.301 3.797 4.170 -0.119 0.000 0.257 235 I C 1.959 177.553 176.117 -0.872 0.000 1.184 235 I CA 1.386 61.885 61.300 -1.336 0.000 1.451 235 I CB -0.170 37.445 38.000 -0.641 0.000 1.089 235 I HN 0.017 nan 8.210 nan 0.000 0.441 236 Q N -0.601 118.880 119.800 -0.532 0.000 2.364 236 Q HA -0.151 4.118 4.340 -0.119 0.000 0.207 236 Q C 1.875 177.657 176.000 -0.364 0.000 0.970 236 Q CA 1.235 56.825 55.803 -0.356 0.000 0.888 236 Q CB -0.029 28.568 28.738 -0.235 0.000 0.951 236 Q HN 0.573 nan 8.270 nan 0.000 0.469 237 C N -0.659 118.373 119.300 -0.446 0.000 3.038 237 C HA 0.185 4.573 4.460 -0.119 0.000 0.279 237 C C 1.228 176.140 174.990 -0.130 0.000 1.276 237 C CA -0.615 58.150 59.018 -0.422 0.000 1.697 237 C CB -0.493 26.971 27.740 -0.461 0.000 2.032 237 C HN 0.415 nan 8.230 nan 0.000 0.636 238 F N 1.564 121.402 119.950 -0.188 0.000 2.699 238 F HA 0.079 4.538 4.527 -0.114 0.000 0.298 238 F C 1.159 176.911 175.800 -0.081 0.000 1.154 238 F CA 0.241 58.173 58.000 -0.112 0.000 1.457 238 F CB -1.292 37.642 39.000 -0.110 0.000 1.106 238 F HN 0.226 nan 8.300 nan 0.000 0.585 239 N N 1.215 119.957 118.700 0.070 0.000 2.442 239 N HA -0.005 4.664 4.740 -0.119 0.000 0.265 239 N C 0.006 175.577 175.510 0.102 0.000 1.138 239 N CA 0.392 53.492 53.050 0.084 0.000 0.956 239 N CB -0.070 38.462 38.487 0.075 0.000 1.067 239 N HN 0.069 nan 8.380 nan 0.000 0.474 240 D N 0.343 120.815 120.400 0.121 0.000 2.811 240 D HA -0.196 4.372 4.640 -0.119 0.000 0.231 240 D C -0.419 175.906 176.300 0.042 0.000 1.157 240 D CA 0.420 54.477 54.000 0.095 0.000 0.716 240 D CB -1.169 39.715 40.800 0.139 0.000 1.077 240 D HN 0.288 nan 8.370 nan 0.000 0.428 241 V N 0.547 120.492 119.914 0.053 0.000 2.572 241 V HA 0.047 4.096 4.120 -0.119 0.000 0.291 241 V C 1.575 177.705 176.094 0.060 0.000 1.039 241 V CA 0.984 63.318 62.300 0.056 0.000 1.055 241 V CB 1.589 33.452 31.823 0.067 0.000 0.969 241 V HN 0.210 nan 8.190 nan 0.000 0.482 242 T N 5.735 120.327 114.554 0.064 0.000 2.937 242 T HA 0.414 4.692 4.350 -0.119 0.000 0.260 242 T C 0.367 175.105 174.700 0.062 0.000 1.051 242 T CA 1.032 63.165 62.100 0.055 0.000 1.141 242 T CB 0.138 69.004 68.868 -0.002 0.000 0.879 242 T HN 1.175 nan 8.240 nan 0.000 0.459 243 A N 0.085 122.954 122.820 0.081 0.000 2.599 243 A HA 0.677 4.925 4.320 -0.119 0.000 0.294 243 A C -1.755 175.888 177.584 0.099 0.000 1.055 243 A CA -0.805 51.289 52.037 0.096 0.000 0.683 243 A CB 0.834 19.885 19.000 0.085 0.000 1.278 243 A HN 0.247 nan 8.150 nan 0.000 0.412 244 I N 1.502 122.141 120.570 0.115 0.000 2.412 244 I HA 0.420 4.518 4.170 -0.119 0.000 0.296 244 I C -0.662 175.505 176.117 0.084 0.000 0.987 244 I CA -0.505 60.860 61.300 0.108 0.000 1.180 244 I CB 1.588 39.683 38.000 0.158 0.000 1.340 244 I HN 0.481 nan 8.210 nan 0.000 0.455 245 I N 6.126 126.690 120.570 -0.010 0.000 2.330 245 I HA 0.249 4.347 4.170 -0.119 0.000 0.289 245 I C -0.869 175.204 176.117 -0.073 0.000 1.001 245 I CA -0.429 60.767 61.300 -0.173 0.000 1.193 245 I CB 1.159 38.908 38.000 -0.418 0.000 1.345 245 I HN 0.380 nan 8.210 nan 0.000 0.461 246 F N 7.649 127.538 119.950 -0.100 0.000 2.388 246 F HA 0.504 4.959 4.527 -0.119 0.000 0.358 246 F C -0.377 175.403 175.800 -0.033 0.000 1.122 246 F CA -0.621 57.386 58.000 0.011 0.000 1.056 246 F CB 1.146 40.259 39.000 0.189 0.000 1.155 246 F HN 0.032 nan 8.300 nan 0.000 0.461 247 V N 6.763 126.547 119.914 -0.217 0.000 2.394 247 V HA 0.494 4.543 4.120 -0.119 0.000 0.282 247 V C -0.456 175.615 176.094 -0.039 0.000 1.031 247 V CA -0.793 61.480 62.300 -0.044 0.000 0.881 247 V CB 1.164 32.968 31.823 -0.031 0.000 0.982 247 V HN 0.514 nan 8.190 nan 0.000 0.451 248 V N 3.497 123.424 119.914 0.022 0.000 2.495 248 V HA 0.662 4.710 4.120 -0.119 0.000 0.298 248 V C 0.500 176.608 176.094 0.024 0.000 1.031 248 V CA -0.682 61.632 62.300 0.023 0.000 0.871 248 V CB 1.874 33.577 31.823 -0.200 0.000 0.988 248 V HN 0.963 nan 8.190 nan 0.000 0.432 249 A N 2.975 125.828 122.820 0.056 0.000 2.922 249 A HA 0.377 4.625 4.320 -0.119 0.000 0.298 249 A C 1.442 179.053 177.584 0.045 0.000 1.588 249 A CA -0.099 51.962 52.037 0.039 0.000 1.288 249 A CB -0.193 18.828 19.000 0.034 0.000 1.130 249 A HN 0.863 nan 8.150 nan 0.000 0.557 250 S N 1.207 116.929 115.700 0.036 0.000 2.392 250 S HA -0.223 4.175 4.470 -0.119 0.000 0.232 250 S C 2.290 176.942 174.600 0.087 0.000 1.041 250 S CA 2.158 60.386 58.200 0.046 0.000 1.026 250 S CB -0.198 63.021 63.200 0.032 0.000 0.845 250 S HN 1.090 nan 8.310 nan 0.000 0.465 251 S N 0.669 116.409 115.700 0.067 0.000 2.515 251 S HA 0.097 4.495 4.470 -0.119 0.000 0.231 251 S C 1.229 175.801 174.600 -0.047 0.000 0.987 251 S CA 0.384 58.630 58.200 0.078 0.000 0.936 251 S CB -0.174 63.037 63.200 0.019 0.000 0.766 251 S HN 0.285 nan 8.310 nan 0.000 0.528 252 S N 1.925 117.600 115.700 -0.043 0.000 2.743 252 S HA 0.168 4.567 4.470 -0.119 0.000 0.230 252 S C 0.908 175.416 174.600 -0.155 0.000 0.950 252 S CA -0.314 57.807 58.200 -0.131 0.000 0.976 252 S CB -0.814 62.362 63.200 -0.040 0.000 0.779 252 S HN 0.858 nan 8.310 nan 0.000 0.487 253 Y N 1.778 122.013 120.300 -0.109 0.000 2.483 253 Y HA -0.011 4.467 4.550 -0.120 0.000 0.291 253 Y C 1.255 176.944 175.900 -0.352 0.000 1.143 253 Y CA 1.068 59.121 58.100 -0.078 0.000 1.289 253 Y CB -0.714 37.705 38.460 -0.069 0.000 0.983 253 Y HN 0.337 nan 8.280 nan 0.000 0.556 254 N N 0.153 118.195 118.700 -1.097 0.000 2.275 254 N HA 0.207 4.876 4.740 -0.119 0.000 0.236 254 N C -0.759 174.378 175.510 -0.622 0.000 1.154 254 N CA -0.100 52.129 53.050 -1.368 0.000 0.866 254 N CB -0.124 37.559 38.487 -1.341 0.000 1.093 254 N HN 0.410 nan 8.380 nan 0.000 0.515 255 M N 0.155 119.541 119.600 -0.358 0.000 2.690 255 M HA 0.505 4.914 4.480 -0.119 0.000 0.302 255 M C -0.730 175.535 176.300 -0.058 0.000 1.234 255 M CA -1.214 53.981 55.300 -0.175 0.000 0.853 255 M CB 3.047 35.547 32.600 -0.166 0.000 1.748 255 M HN -0.046 nan 8.290 nan 0.000 0.469 256 V N 0.003 119.905 119.914 -0.019 0.000 2.581 256 V HA 0.652 4.701 4.120 -0.119 0.000 0.303 256 V C -0.061 176.048 176.094 0.024 0.000 1.041 256 V CA -1.210 61.103 62.300 0.023 0.000 0.907 256 V CB 0.949 32.796 31.823 0.039 0.000 0.994 256 V HN 0.859 nan 8.190 nan 0.000 0.442 257 I N 0.785 121.380 120.570 0.041 0.000 2.948 257 I HA 0.298 4.397 4.170 -0.119 0.000 0.290 257 I C 1.547 177.688 176.117 0.041 0.000 1.226 257 I CA -0.089 61.239 61.300 0.045 0.000 1.413 257 I CB 0.146 38.181 38.000 0.058 0.000 1.352 257 I HN 0.631 nan 8.210 nan 0.000 0.597 258 R N 2.155 122.680 120.500 0.042 0.000 2.092 258 R HA -0.115 4.154 4.340 -0.119 0.000 0.231 258 R C 1.901 178.225 176.300 0.040 0.000 1.119 258 R CA 1.731 57.856 56.100 0.042 0.000 0.970 258 R CB -0.291 30.035 30.300 0.043 0.000 0.864 258 R HN 0.742 nan 8.270 nan 0.000 0.440 259 E N 0.544 120.767 120.200 0.039 0.000 2.130 259 E HA -0.212 4.067 4.350 -0.119 0.000 0.196 259 E C 0.918 177.537 176.600 0.031 0.000 0.998 259 E CA 1.813 58.233 56.400 0.033 0.000 0.806 259 E CB -0.002 29.717 29.700 0.031 0.000 0.738 259 E HN 0.534 nan 8.360 nan 0.000 0.459 260 D N -2.737 117.683 120.400 0.034 0.000 2.525 260 D HA 0.027 4.596 4.640 -0.119 0.000 0.231 260 D C -0.138 176.183 176.300 0.034 0.000 1.216 260 D CA -0.272 53.747 54.000 0.031 0.000 0.813 260 D CB -0.450 40.367 40.800 0.030 0.000 1.108 260 D HN -0.044 nan 8.370 nan 0.000 0.524 261 N N 0.747 119.470 118.700 0.038 0.000 2.710 261 N HA -0.265 4.403 4.740 -0.119 0.000 0.249 261 N C 0.421 175.956 175.510 0.042 0.000 1.059 261 N CA 1.274 54.349 53.050 0.042 0.000 0.720 261 N CB -0.459 38.054 38.487 0.044 0.000 0.983 261 N HN 0.659 nan 8.380 nan 0.000 0.544 262 Q N -1.490 118.335 119.800 0.041 0.000 2.506 262 Q HA 0.094 4.363 4.340 -0.119 0.000 0.239 262 Q C -0.392 175.635 176.000 0.045 0.000 0.782 262 Q CA 0.094 55.921 55.803 0.041 0.000 0.972 262 Q CB 0.495 29.254 28.738 0.034 0.000 1.304 262 Q HN 0.197 nan 8.270 nan 0.000 0.534 263 T N 2.378 116.961 114.554 0.048 0.000 2.851 263 T HA 0.087 4.365 4.350 -0.119 0.000 0.298 263 T C -0.148 174.594 174.700 0.070 0.000 0.977 263 T CA -0.286 61.848 62.100 0.057 0.000 1.126 263 T CB 0.575 69.478 68.868 0.059 0.000 0.916 263 T HN 0.210 nan 8.240 nan 0.000 0.529 264 N N 2.624 121.374 118.700 0.083 0.000 2.454 264 N HA 0.013 4.682 4.740 -0.119 0.000 0.260 264 N C 1.310 176.899 175.510 0.133 0.000 1.218 264 N CA -0.005 53.111 53.050 0.110 0.000 0.904 264 N CB 0.555 39.126 38.487 0.141 0.000 1.065 264 N HN 0.512 nan 8.380 nan 0.000 0.462 265 R N 2.247 122.810 120.500 0.104 0.000 2.105 265 R HA -0.167 4.101 4.340 -0.119 0.000 0.239 265 R C 1.691 178.085 176.300 0.157 0.000 1.135 265 R CA 1.133 57.297 56.100 0.107 0.000 0.967 265 R CB -0.148 30.187 30.300 0.057 0.000 0.861 265 R HN 0.512 nan 8.270 nan 0.000 0.442 266 L N 0.638 121.977 121.223 0.193 0.000 2.179 266 L HA -0.103 4.166 4.340 -0.119 0.000 0.208 266 L C 2.259 179.268 176.870 0.233 0.000 1.096 266 L CA 1.583 56.542 54.840 0.197 0.000 0.779 266 L CB -0.237 41.888 42.059 0.111 0.000 0.922 266 L HN 0.007 nan 8.230 nan 0.000 0.443 267 Q N -0.204 119.796 119.800 0.333 0.000 2.123 267 Q HA -0.219 4.049 4.340 -0.119 0.000 0.199 267 Q C 2.110 178.216 176.000 0.177 0.000 0.966 267 Q CA 1.722 57.685 55.803 0.266 0.000 0.845 267 Q CB -0.109 28.759 28.738 0.216 0.000 0.907 267 Q HN 0.529 nan 8.270 nan 0.000 0.439 268 E N -0.250 120.055 120.200 0.176 0.000 2.077 268 E HA -0.107 4.172 4.350 -0.119 0.000 0.193 268 E C 1.695 178.436 176.600 0.234 0.000 0.989 268 E CA 1.552 58.054 56.400 0.170 0.000 0.800 268 E CB -0.532 29.256 29.700 0.145 0.000 0.746 268 E HN 0.390 nan 8.360 nan 0.000 0.452 269 A N 0.435 123.423 122.820 0.280 0.000 1.877 269 A HA -0.145 4.103 4.320 -0.119 0.000 0.216 269 A C 2.335 180.196 177.584 0.460 0.000 1.186 269 A CA 1.511 53.813 52.037 0.442 0.000 0.620 269 A CB -0.818 18.473 19.000 0.485 0.000 0.822 269 A HN 0.331 nan 8.150 nan 0.000 0.443 270 L N -0.399 120.936 121.223 0.188 0.000 1.989 270 L HA -0.272 3.996 4.340 -0.119 0.000 0.211 270 L C 2.416 179.356 176.870 0.116 0.000 1.071 270 L CA 1.999 56.794 54.840 -0.074 0.000 0.749 270 L CB -0.829 41.082 42.059 -0.247 0.000 0.890 270 L HN 0.515 nan 8.230 nan 0.000 0.431 271 N N -0.229 118.554 118.700 0.138 0.000 2.104 271 N HA -0.241 4.427 4.740 -0.119 0.000 0.190 271 N C 1.780 177.414 175.510 0.206 0.000 1.024 271 N CA 0.936 54.073 53.050 0.145 0.000 0.853 271 N CB -0.162 38.398 38.487 0.121 0.000 1.008 271 N HN 0.144 nan 8.380 nan 0.000 0.424 272 L N 0.331 121.731 121.223 0.296 0.000 2.093 272 L HA -0.060 4.208 4.340 -0.119 0.000 0.208 272 L C 1.813 178.958 176.870 0.458 0.000 1.085 272 L CA 1.386 56.461 54.840 0.393 0.000 0.755 272 L CB -0.644 41.725 42.059 0.516 0.000 0.904 272 L HN 0.101 nan 8.230 nan 0.000 0.435 273 F N 0.220 120.299 119.950 0.216 0.000 2.186 273 F HA -0.172 4.290 4.527 -0.109 0.000 0.299 273 F C 2.494 178.331 175.800 0.061 0.000 1.090 273 F CA 1.902 59.845 58.000 -0.095 0.000 1.307 273 F CB -0.195 38.641 39.000 -0.274 0.000 1.019 273 F HN 0.067 nan 8.300 nan 0.000 0.489 274 K N -0.369 120.116 120.400 0.141 0.000 2.026 274 K HA -0.195 4.054 4.320 -0.119 0.000 0.208 274 K C 2.534 179.182 176.600 0.079 0.000 1.048 274 K CA 1.424 57.763 56.287 0.086 0.000 0.929 274 K CB -0.529 32.034 32.500 0.105 0.000 0.713 274 K HN 0.295 nan 8.250 nan 0.000 0.439 275 S N 0.614 116.382 115.700 0.114 0.000 2.359 275 S HA -0.163 4.236 4.470 -0.119 0.000 0.223 275 S C 1.959 176.626 174.600 0.111 0.000 1.039 275 S CA 1.425 59.697 58.200 0.119 0.000 1.042 275 S CB -0.258 63.033 63.200 0.151 0.000 0.915 275 S HN 0.265 nan 8.310 nan 0.000 0.439 276 I N 0.863 121.514 120.570 0.135 0.000 2.142 276 I HA -0.142 3.957 4.170 -0.119 0.000 0.240 276 I C 2.283 178.385 176.117 -0.025 0.000 1.078 276 I CA 1.200 62.562 61.300 0.103 0.000 1.343 276 I CB -1.822 36.305 38.000 0.211 0.000 1.046 276 I HN 0.635 nan 8.210 nan 0.000 0.405 277 W N 2.555 123.642 121.300 -0.356 0.000 2.331 277 W HA -0.221 4.383 4.660 -0.094 0.000 0.291 277 W C 1.230 177.687 176.519 -0.103 0.000 1.214 277 W CA 1.301 58.431 57.345 -0.359 0.000 1.228 277 W CB -0.125 28.956 29.460 -0.632 0.000 1.135 277 W HN 0.287 nan 8.180 nan 0.000 0.537 278 N N 0.623 119.293 118.700 -0.050 0.000 2.214 278 N HA -0.050 4.618 4.740 -0.119 0.000 0.214 278 N C 0.012 175.472 175.510 -0.084 0.000 1.132 278 N CA -0.005 52.999 53.050 -0.078 0.000 0.856 278 N CB -0.350 38.152 38.487 0.026 0.000 1.020 278 N HN 0.087 nan 8.380 nan 0.000 0.509 279 N N 2.128 120.782 118.700 -0.077 0.000 2.492 279 N HA -0.017 4.651 4.740 -0.119 0.000 0.260 279 N C 1.396 176.828 175.510 -0.130 0.000 1.215 279 N CA 0.022 53.044 53.050 -0.047 0.000 0.923 279 N CB 1.217 39.701 38.487 -0.005 0.000 1.092 279 N HN 0.262 nan 8.380 nan 0.000 0.448 280 R N 2.651 123.058 120.500 -0.155 0.000 2.090 280 R HA -0.055 4.213 4.340 -0.119 0.000 0.228 280 R C 1.261 177.381 176.300 -0.301 0.000 1.110 280 R CA 1.170 57.092 56.100 -0.296 0.000 0.973 280 R CB -0.470 29.574 30.300 -0.426 0.000 0.869 280 R HN 0.593 nan 8.270 nan 0.000 0.440 281 W N 1.298 122.537 121.300 -0.101 0.000 2.721 281 W HA 0.153 4.777 4.660 -0.059 0.000 0.245 281 W C 1.079 177.472 176.519 -0.209 0.000 1.276 281 W CA 0.158 57.444 57.345 -0.097 0.000 1.342 281 W CB 0.142 29.622 29.460 0.033 0.000 1.135 281 W HN 0.034 nan 8.180 nan 0.000 0.654 282 L N -0.422 120.734 121.223 -0.112 0.000 3.016 282 L HA 0.282 4.551 4.340 -0.119 0.000 0.267 282 L C 1.850 178.519 176.870 -0.334 0.000 1.182 282 L CA -0.286 54.426 54.840 -0.214 0.000 0.997 282 L CB -0.295 41.603 42.059 -0.270 0.000 1.354 282 L HN -0.152 nan 8.230 nan 0.000 0.569 283 R N 0.573 120.838 120.500 -0.392 0.000 2.185 283 R HA -0.150 4.118 4.340 -0.119 0.000 0.247 283 R C 1.751 177.493 176.300 -0.930 0.000 1.159 283 R CA 1.961 57.676 56.100 -0.642 0.000 0.988 283 R CB -0.419 29.622 30.300 -0.432 0.000 0.871 283 R HN 0.452 nan 8.270 nan 0.000 0.458 284 T N -2.502 111.731 114.554 -0.536 0.000 3.044 284 T HA 0.258 4.536 4.350 -0.119 0.000 0.260 284 T C 0.557 175.145 174.700 -0.187 0.000 1.019 284 T CA -0.395 61.474 62.100 -0.385 0.000 0.921 284 T CB 0.364 69.109 68.868 -0.205 0.000 1.053 284 T HN -0.146 nan 8.240 nan 0.000 0.533 285 I N 2.990 123.476 120.570 -0.140 0.000 2.371 285 I HA 0.403 4.501 4.170 -0.119 0.000 0.290 285 I C 0.459 176.670 176.117 0.156 0.000 1.028 285 I CA -0.785 60.525 61.300 0.018 0.000 1.345 285 I CB 0.628 38.623 38.000 -0.008 0.000 1.407 285 I HN 0.102 nan 8.210 nan 0.000 0.501 286 S N 5.001 120.827 115.700 0.209 0.000 2.603 286 S HA 0.498 4.897 4.470 -0.119 0.000 0.268 286 S C 0.034 174.824 174.600 0.318 0.000 1.317 286 S CA -0.529 57.865 58.200 0.322 0.000 1.012 286 S CB 1.595 65.058 63.200 0.439 0.000 0.926 286 S HN 0.381 nan 8.310 nan 0.000 0.539 287 V N 2.982 123.146 119.914 0.415 0.000 2.444 287 V HA 0.394 4.443 4.120 -0.119 0.000 0.294 287 V C -0.414 175.906 176.094 0.377 0.000 1.022 287 V CA -0.474 62.053 62.300 0.378 0.000 0.850 287 V CB 1.238 33.333 31.823 0.453 0.000 0.992 287 V HN 0.712 nan 8.190 nan 0.000 0.426 288 I N 5.658 126.394 120.570 0.276 0.000 2.301 288 I HA 0.287 4.385 4.170 -0.119 0.000 0.292 288 I C -0.359 175.855 176.117 0.163 0.000 1.046 288 I CA -0.415 61.033 61.300 0.248 0.000 1.282 288 I CB 1.311 39.372 38.000 0.100 0.000 1.409 288 I HN 0.424 nan 8.210 nan 0.000 0.484 289 L N 8.057 129.416 121.223 0.228 0.000 2.260 289 L HA 0.407 4.676 4.340 -0.119 0.000 0.289 289 L C -0.938 176.122 176.870 0.317 0.000 1.057 289 L CA 0.176 55.100 54.840 0.140 0.000 0.811 289 L CB 0.202 42.200 42.059 -0.101 0.000 1.184 289 L HN 0.236 nan 8.230 nan 0.000 0.429 290 F N 6.359 126.308 119.950 -0.002 0.000 2.350 290 F HA 0.341 4.798 4.527 -0.117 0.000 0.365 290 F C -0.038 175.705 175.800 -0.095 0.000 1.122 290 F CA -1.009 56.976 58.000 -0.025 0.000 1.139 290 F CB 0.734 39.734 39.000 0.000 0.000 1.220 290 F HN 0.271 nan 8.300 nan 0.000 0.499 291 L N 4.539 125.765 121.223 0.006 0.000 2.356 291 L HA 0.210 4.478 4.340 -0.119 0.000 0.282 291 L C 0.368 177.249 176.870 0.018 0.000 1.132 291 L CA -0.216 54.593 54.840 -0.052 0.000 0.923 291 L CB -0.194 41.818 42.059 -0.077 0.000 1.278 291 L HN 0.450 nan 8.230 nan 0.000 0.436 292 N N 2.811 121.521 118.700 0.018 0.000 2.458 292 N HA 0.286 4.955 4.740 -0.119 0.000 0.271 292 N C -0.281 175.236 175.510 0.011 0.000 1.210 292 N CA -0.451 52.608 53.050 0.015 0.000 0.978 292 N CB 0.739 39.246 38.487 0.033 0.000 1.206 292 N HN 0.322 nan 8.380 nan 0.000 0.536 293 K N 0.064 120.463 120.400 -0.003 0.000 3.181 293 K HA -0.173 4.075 4.320 -0.119 0.000 0.269 293 K C 0.119 176.720 176.600 0.000 0.000 1.097 293 K CA 0.150 56.434 56.287 -0.005 0.000 0.783 293 K CB -0.942 31.558 32.500 -0.000 0.000 1.267 293 K HN 0.585 nan 8.250 nan 0.000 0.484 294 Q N 0.620 120.417 119.800 -0.005 0.000 2.172 294 Q HA -0.145 4.123 4.340 -0.119 0.000 0.200 294 Q C 1.746 177.734 176.000 -0.020 0.000 0.964 294 Q CA 2.032 57.826 55.803 -0.015 0.000 0.855 294 Q CB 0.004 28.730 28.738 -0.021 0.000 0.918 294 Q HN 0.671 nan 8.270 nan 0.000 0.444 295 D N 0.405 120.795 120.400 -0.016 0.000 2.117 295 D HA -0.165 4.403 4.640 -0.119 0.000 0.198 295 D C 1.992 178.294 176.300 0.003 0.000 0.982 295 D CA 0.806 54.800 54.000 -0.010 0.000 0.828 295 D CB -0.569 40.223 40.800 -0.014 0.000 0.967 295 D HN 0.243 nan 8.370 nan 0.000 0.464 296 L N -0.367 120.858 121.223 0.004 0.000 2.156 296 L HA -0.080 4.188 4.340 -0.119 0.000 0.208 296 L C 2.665 179.553 176.870 0.029 0.000 1.095 296 L CA 0.284 55.132 54.840 0.013 0.000 0.770 296 L CB -0.392 41.668 42.059 0.002 0.000 0.914 296 L HN 0.047 nan 8.230 nan 0.000 0.439 297 L N 0.530 121.771 121.223 0.031 0.000 1.994 297 L HA -0.148 4.120 4.340 -0.119 0.000 0.208 297 L C 2.693 179.588 176.870 0.042 0.000 1.071 297 L CA 2.111 56.984 54.840 0.056 0.000 0.745 297 L CB -0.752 41.321 42.059 0.024 0.000 0.892 297 L HN 0.137 nan 8.230 nan 0.000 0.431 298 A N -0.872 121.955 122.820 0.012 0.000 1.908 298 A HA -0.247 4.002 4.320 -0.119 0.000 0.218 298 A C 2.135 179.734 177.584 0.026 0.000 1.181 298 A CA 1.907 53.949 52.037 0.008 0.000 0.627 298 A CB -0.684 18.312 19.000 -0.007 0.000 0.818 298 A HN 0.629 nan 8.150 nan 0.000 0.445 299 E N -0.514 119.705 120.200 0.031 0.000 2.023 299 E HA -0.230 4.049 4.350 -0.119 0.000 0.196 299 E C 2.146 178.775 176.600 0.049 0.000 1.003 299 E CA 1.531 57.954 56.400 0.039 0.000 0.809 299 E CB -0.180 29.544 29.700 0.041 0.000 0.755 299 E HN 0.603 nan 8.360 nan 0.000 0.449 300 K N 0.533 120.970 120.400 0.061 0.000 2.074 300 K HA -0.184 4.065 4.320 -0.119 0.000 0.209 300 K C 2.089 178.761 176.600 0.119 0.000 1.048 300 K CA 1.315 57.658 56.287 0.093 0.000 0.926 300 K CB -0.027 32.556 32.500 0.138 0.000 0.713 300 K HN -0.028 nan 8.250 nan 0.000 0.444 301 V N 1.283 121.252 119.914 0.092 0.000 2.379 301 V HA -0.212 3.836 4.120 -0.119 0.000 0.245 301 V C 2.143 178.268 176.094 0.052 0.000 1.044 301 V CA 1.438 63.771 62.300 0.055 0.000 1.036 301 V CB -0.295 31.532 31.823 0.007 0.000 0.664 301 V HN 0.323 nan 8.190 nan 0.000 0.453 302 L N 0.013 121.262 121.223 0.044 0.000 2.191 302 L HA -0.121 4.148 4.340 -0.119 0.000 0.212 302 L C 2.577 179.472 176.870 0.042 0.000 1.103 302 L CA 1.272 56.136 54.840 0.039 0.000 0.769 302 L CB -0.630 41.448 42.059 0.032 0.000 0.908 302 L HN 0.376 nan 8.230 nan 0.000 0.438 303 A N -0.381 122.469 122.820 0.049 0.000 1.930 303 A HA 0.122 4.370 4.320 -0.119 0.000 0.215 303 A C 1.968 179.584 177.584 0.055 0.000 1.176 303 A CA 1.008 53.073 52.037 0.047 0.000 0.632 303 A CB -0.612 18.415 19.000 0.044 0.000 0.819 303 A HN 0.465 nan 8.150 nan 0.000 0.445 304 G N -0.553 108.290 108.800 0.071 0.000 2.187 304 G HA2 -0.351 3.537 3.960 -0.119 0.000 0.261 304 G HA3 -0.351 3.537 3.960 -0.119 0.000 0.261 304 G C 0.883 175.834 174.900 0.085 0.000 1.000 304 G CA 1.117 46.265 45.100 0.081 0.000 0.718 304 G HN 0.583 nan 8.290 nan 0.000 0.519 305 K N -0.017 120.431 120.400 0.081 0.000 2.217 305 K HA 0.123 4.372 4.320 -0.119 0.000 0.202 305 K C 1.150 177.812 176.600 0.103 0.000 1.051 305 K CA 1.222 57.553 56.287 0.073 0.000 0.952 305 K CB 0.088 32.616 32.500 0.047 0.000 0.736 305 K HN 0.676 nan 8.250 nan 0.000 0.453 306 S N 1.184 116.975 115.700 0.153 0.000 2.756 306 S HA 0.354 4.752 4.470 -0.119 0.000 0.303 306 S C -0.674 174.145 174.600 0.364 0.000 1.135 306 S CA -1.219 57.130 58.200 0.249 0.000 1.066 306 S CB 1.604 64.943 63.200 0.232 0.000 1.008 306 S HN -0.142 nan 8.310 nan 0.000 0.482 307 K N 2.506 123.091 120.400 0.308 0.000 2.237 307 K HA 0.380 4.628 4.320 -0.119 0.000 0.270 307 K C 1.233 178.027 176.600 0.322 0.000 1.015 307 K CA -0.549 55.884 56.287 0.243 0.000 0.949 307 K CB 0.828 33.422 32.500 0.157 0.000 0.976 307 K HN 0.668 nan 8.250 nan 0.000 0.472 308 I N 1.476 122.054 120.570 0.014 0.000 2.202 308 I HA -0.300 3.799 4.170 -0.119 0.000 0.242 308 I C 2.300 178.498 176.117 0.135 0.000 1.091 308 I CA 1.311 62.494 61.300 -0.195 0.000 1.368 308 I CB -0.237 37.163 38.000 -0.999 0.000 1.058 308 I HN 0.705 nan 8.210 nan 0.000 0.410 309 E N 1.095 121.399 120.200 0.173 0.000 2.219 309 E HA -0.284 3.995 4.350 -0.119 0.000 0.198 309 E C 0.964 177.638 176.600 0.123 0.000 0.998 309 E CA 1.723 58.246 56.400 0.206 0.000 0.818 309 E CB -0.494 29.322 29.700 0.194 0.000 0.741 309 E HN 0.454 nan 8.360 nan 0.000 0.477 310 D N -0.526 119.917 120.400 0.073 0.000 2.392 310 D HA -0.080 4.488 4.640 -0.119 0.000 0.228 310 D C 0.416 176.466 176.300 -0.415 0.000 1.003 310 D CA 0.874 54.766 54.000 -0.181 0.000 0.917 310 D CB -0.013 40.609 40.800 -0.297 0.000 0.890 310 D HN 0.483 nan 8.370 nan 0.000 0.532 311 Y N -2.266 118.098 120.300 0.106 0.000 2.476 311 Y HA 0.277 4.755 4.550 -0.120 0.000 0.274 311 Y C 0.119 175.826 175.900 -0.321 0.000 1.120 311 Y CA -0.368 57.729 58.100 -0.006 0.000 1.214 311 Y CB 0.710 39.299 38.460 0.215 0.000 1.285 311 Y HN -0.230 nan 8.280 nan 0.000 0.520 312 F N 0.838 120.951 119.950 0.271 0.000 2.686 312 F HA 0.412 4.867 4.527 -0.121 0.000 0.365 312 F C -2.154 173.760 175.800 0.191 0.000 1.196 312 F CA -2.714 55.440 58.000 0.257 0.000 1.198 312 F CB 1.218 40.461 39.000 0.406 0.000 1.454 312 F HN -0.176 nan 8.300 nan 0.000 0.539 313 P HA -0.272 nan 4.420 nan 0.000 0.218 313 P C 1.631 179.014 177.300 0.139 0.000 1.152 313 P CA 1.681 64.855 63.100 0.123 0.000 0.857 313 P CB 0.181 31.919 31.700 0.062 0.000 0.787 314 E N -0.859 119.463 120.200 0.204 0.000 2.333 314 E HA -0.219 4.060 4.350 -0.119 0.000 0.198 314 E C 1.790 178.479 176.600 0.148 0.000 1.007 314 E CA 0.903 57.428 56.400 0.208 0.000 0.845 314 E CB -1.354 28.528 29.700 0.304 0.000 0.766 314 E HN 0.256 nan 8.360 nan 0.000 0.507 315 F N 2.652 122.479 119.950 -0.204 0.000 2.202 315 F HA -0.013 4.442 4.527 -0.120 0.000 0.301 315 F C 2.365 178.033 175.800 -0.220 0.000 1.082 315 F CA 1.181 58.816 58.000 -0.607 0.000 1.313 315 F CB -0.455 38.047 39.000 -0.829 0.000 1.024 315 F HN 0.095 nan 8.300 nan 0.000 0.495 316 A N 0.801 123.535 122.820 -0.142 0.000 2.178 316 A HA -0.151 4.098 4.320 -0.119 0.000 0.218 316 A C 1.902 179.378 177.584 -0.181 0.000 1.157 316 A CA 1.470 53.395 52.037 -0.186 0.000 0.689 316 A CB -0.786 18.181 19.000 -0.054 0.000 0.787 316 A HN 0.625 nan 8.150 nan 0.000 0.465 317 R N -2.436 117.994 120.500 -0.117 0.000 2.629 317 R HA 0.302 4.570 4.340 -0.119 0.000 0.408 317 R C -0.447 175.832 176.300 -0.035 0.000 1.057 317 R CA -0.561 55.495 56.100 -0.073 0.000 1.119 317 R CB -0.411 29.878 30.300 -0.018 0.000 1.403 317 R HN 0.284 nan 8.270 nan 0.000 0.576 318 Y N 1.674 121.846 120.300 -0.214 0.000 2.326 318 Y HA 0.383 4.862 4.550 -0.120 0.000 0.337 318 Y C -0.570 175.235 175.900 -0.158 0.000 1.023 318 Y CA -0.325 57.709 58.100 -0.110 0.000 1.143 318 Y CB 1.741 40.192 38.460 -0.014 0.000 1.183 318 Y HN 0.057 nan 8.280 nan 0.000 0.485 319 T N 5.209 119.301 114.554 -0.770 0.000 2.792 319 T HA 0.294 4.573 4.350 -0.119 0.000 0.280 319 T C -0.585 173.669 174.700 -0.742 0.000 0.990 319 T CA -0.604 61.148 62.100 -0.580 0.000 0.960 319 T CB 0.258 68.934 68.868 -0.319 0.000 0.939 319 T HN 0.789 nan 8.240 nan 0.000 0.439 320 T N 8.050 122.372 114.554 -0.387 0.000 2.800 320 T HA 0.132 4.410 4.350 -0.119 0.000 0.283 320 T C -2.146 172.399 174.700 -0.258 0.000 0.999 320 T CA -0.334 61.640 62.100 -0.210 0.000 1.176 320 T CB -0.052 68.756 68.868 -0.100 0.000 0.973 320 T HN 0.548 nan 8.240 nan 0.000 0.519 321 P HA 0.036 nan 4.420 nan 0.000 0.267 321 P C 0.966 178.151 177.300 -0.190 0.000 1.201 321 P CA -0.268 62.721 63.100 -0.185 0.000 0.775 321 P CB 0.557 32.185 31.700 -0.119 0.000 0.854 322 E N 1.703 121.826 120.200 -0.128 0.000 2.153 322 E HA -0.236 4.043 4.350 -0.119 0.000 0.194 322 E C 0.579 177.119 176.600 -0.099 0.000 0.988 322 E CA 1.316 57.655 56.400 -0.102 0.000 0.811 322 E CB -0.068 29.591 29.700 -0.069 0.000 0.746 322 E HN 0.505 nan 8.360 nan 0.000 0.466 323 D N 0.056 120.399 120.400 -0.095 0.000 2.336 323 D HA 0.103 4.672 4.640 -0.119 0.000 0.228 323 D C -0.078 176.164 176.300 -0.097 0.000 1.120 323 D CA -0.049 53.914 54.000 -0.062 0.000 0.839 323 D CB -0.048 40.746 40.800 -0.010 0.000 0.932 323 D HN 0.165 nan 8.370 nan 0.000 0.509 324 A N 0.580 123.240 122.820 -0.266 0.000 2.498 324 A HA 0.459 4.707 4.320 -0.119 0.000 0.239 324 A C 0.685 178.220 177.584 -0.082 0.000 1.068 324 A CA 0.001 51.766 52.037 -0.453 0.000 0.766 324 A CB 0.048 18.618 19.000 -0.718 0.000 1.003 324 A HN 0.348 nan 8.150 nan 0.000 0.497 325 T N 1.633 116.265 114.554 0.131 0.000 3.241 325 T HA 0.544 4.823 4.350 -0.119 0.000 0.387 325 T C -2.232 172.559 174.700 0.150 0.000 1.451 325 T CA -1.280 60.898 62.100 0.130 0.000 1.363 325 T CB 0.422 69.377 68.868 0.145 0.000 1.074 325 T HN 0.587 nan 8.240 nan 0.000 0.598 326 P HA 0.257 nan 4.420 nan 0.000 0.272 326 P C -0.090 177.233 177.300 0.038 0.000 1.230 326 P CA -0.271 62.867 63.100 0.063 0.000 0.788 326 P CB 0.897 32.617 31.700 0.034 0.000 0.949 327 E N 1.557 121.765 120.200 0.014 0.000 2.404 327 E HA 0.163 4.442 4.350 -0.119 0.000 0.261 327 E C -1.998 174.608 176.600 0.010 0.000 1.074 327 E CA -1.565 54.841 56.400 0.011 0.000 0.917 327 E CB -0.783 28.915 29.700 -0.004 0.000 0.965 327 E HN 0.348 nan 8.360 nan 0.000 0.433 328 P HA 0.035 nan 4.420 nan 0.000 0.263 328 P C 0.401 177.704 177.300 0.006 0.000 1.195 328 P CA 0.899 64.005 63.100 0.009 0.000 0.762 328 P CB 0.336 32.042 31.700 0.010 0.000 0.799 329 G N 1.746 110.549 108.800 0.005 0.000 2.160 329 G HA2 -0.281 3.607 3.960 -0.119 0.000 0.251 329 G HA3 -0.281 3.607 3.960 -0.119 0.000 0.251 329 G C 0.123 175.025 174.900 0.003 0.000 1.008 329 G CA -0.164 44.938 45.100 0.004 0.000 0.724 329 G HN 0.602 nan 8.290 nan 0.000 0.514 330 E N 0.402 120.604 120.200 0.003 0.000 2.354 330 E HA 0.307 4.586 4.350 -0.119 0.000 0.269 330 E C -0.150 176.454 176.600 0.006 0.000 1.036 330 E CA -0.660 55.740 56.400 0.001 0.000 0.876 330 E CB 0.460 30.159 29.700 -0.002 0.000 1.009 330 E HN 0.184 nan 8.360 nan 0.000 0.416 331 D N 4.169 124.573 120.400 0.008 0.000 2.348 331 D HA 0.038 4.607 4.640 -0.119 0.000 0.253 331 D C -1.759 174.554 176.300 0.022 0.000 1.161 331 D CA -1.814 52.194 54.000 0.014 0.000 0.876 331 D CB 1.438 42.248 40.800 0.017 0.000 1.160 331 D HN 0.288 nan 8.370 nan 0.000 0.459 332 P HA -0.130 nan 4.420 nan 0.000 0.217 332 P C 1.263 178.596 177.300 0.055 0.000 1.148 332 P CA 1.088 64.205 63.100 0.028 0.000 0.828 332 P CB 0.281 31.988 31.700 0.012 0.000 0.783 333 R N -0.664 119.870 120.500 0.056 0.000 2.083 333 R HA -0.112 4.157 4.340 -0.119 0.000 0.237 333 R C 2.110 178.468 176.300 0.098 0.000 1.137 333 R CA 1.440 57.593 56.100 0.087 0.000 0.951 333 R CB -1.296 29.045 30.300 0.069 0.000 0.851 333 R HN 0.105 nan 8.270 nan 0.000 0.434 334 V N 0.528 120.475 119.914 0.055 0.000 2.295 334 V HA -0.262 3.787 4.120 -0.119 0.000 0.246 334 V C 2.181 178.301 176.094 0.044 0.000 1.049 334 V CA 2.326 64.642 62.300 0.027 0.000 1.024 334 V CB -0.653 31.169 31.823 -0.002 0.000 0.648 334 V HN 0.462 nan 8.190 nan 0.000 0.447 335 T N -0.436 114.162 114.554 0.072 0.000 2.720 335 T HA -0.276 4.003 4.350 -0.119 0.000 0.268 335 T C 2.013 176.890 174.700 0.296 0.000 1.037 335 T CA 1.905 64.096 62.100 0.153 0.000 1.144 335 T CB -0.269 68.666 68.868 0.111 0.000 0.864 335 T HN 0.393 nan 8.240 nan 0.000 0.444 336 R N 0.767 121.421 120.500 0.256 0.000 2.062 336 R HA 0.039 4.307 4.340 -0.119 0.000 0.229 336 R C 2.718 179.321 176.300 0.505 0.000 1.128 336 R CA 1.224 57.563 56.100 0.399 0.000 0.960 336 R CB -0.466 30.019 30.300 0.308 0.000 0.855 336 R HN 0.376 nan 8.270 nan 0.000 0.432 337 A N 2.330 125.337 122.820 0.312 0.000 1.865 337 A HA -0.254 3.994 4.320 -0.119 0.000 0.217 337 A C 2.041 179.674 177.584 0.081 0.000 1.191 337 A CA 2.059 54.142 52.037 0.077 0.000 0.623 337 A CB -0.631 18.293 19.000 -0.126 0.000 0.826 337 A HN 0.547 nan 8.150 nan 0.000 0.444 338 K N -2.006 118.415 120.400 0.034 0.000 2.147 338 K HA -0.182 4.067 4.320 -0.119 0.000 0.205 338 K C 1.782 178.386 176.600 0.006 0.000 1.049 338 K CA 1.819 58.067 56.287 -0.065 0.000 0.936 338 K CB -0.521 31.784 32.500 -0.325 0.000 0.722 338 K HN 0.471 nan 8.250 nan 0.000 0.446 339 Y N 0.259 120.655 120.300 0.160 0.000 2.263 339 Y HA -0.104 4.374 4.550 -0.120 0.000 0.292 339 Y C 2.214 178.190 175.900 0.126 0.000 1.130 339 Y CA 1.246 59.509 58.100 0.272 0.000 1.179 339 Y CB -0.380 38.295 38.460 0.358 0.000 0.998 339 Y HN 0.115 nan 8.280 nan 0.000 0.532 340 F N 0.511 120.389 119.950 -0.119 0.000 2.069 340 F HA -0.277 4.179 4.527 -0.117 0.000 0.298 340 F C 1.980 177.572 175.800 -0.347 0.000 1.113 340 F CA 1.570 59.126 58.000 -0.740 0.000 1.214 340 F CB -0.801 37.819 39.000 -0.633 0.000 0.978 340 F HN -0.032 nan 8.300 nan 0.000 0.474 341 I N 0.286 120.617 120.570 -0.399 0.000 2.179 341 I HA -0.303 3.795 4.170 -0.119 0.000 0.242 341 I C 2.786 178.795 176.117 -0.180 0.000 1.088 341 I CA 1.583 62.630 61.300 -0.422 0.000 1.357 341 I CB -0.585 37.302 38.000 -0.187 0.000 1.051 341 I HN 0.149 nan 8.210 nan 0.000 0.409 342 R N 1.028 121.486 120.500 -0.070 0.000 2.096 342 R HA -0.245 4.023 4.340 -0.119 0.000 0.240 342 R C 1.823 178.083 176.300 -0.067 0.000 1.139 342 R CA 2.463 58.527 56.100 -0.059 0.000 0.952 342 R CB -0.333 29.929 30.300 -0.065 0.000 0.854 342 R HN 0.307 nan 8.270 nan 0.000 0.436 343 D N 0.454 120.803 120.400 -0.084 0.000 2.117 343 D HA -0.150 4.418 4.640 -0.119 0.000 0.197 343 D C 1.875 178.057 176.300 -0.196 0.000 0.987 343 D CA 1.001 54.957 54.000 -0.073 0.000 0.829 343 D CB -0.307 40.531 40.800 0.063 0.000 0.961 343 D HN 0.278 nan 8.370 nan 0.000 0.460 344 E N -0.211 119.747 120.200 -0.403 0.000 2.147 344 E HA -0.194 4.084 4.350 -0.119 0.000 0.199 344 E C 2.049 178.346 176.600 -0.505 0.000 1.005 344 E CA 0.802 56.899 56.400 -0.506 0.000 0.810 344 E CB -0.347 28.888 29.700 -0.775 0.000 0.736 344 E HN 0.411 nan 8.360 nan 0.000 0.460 345 F N 0.194 119.908 119.950 -0.393 0.000 2.335 345 F HA 0.012 4.466 4.527 -0.122 0.000 0.296 345 F C 2.352 177.903 175.800 -0.415 0.000 1.091 345 F CA 0.458 58.147 58.000 -0.518 0.000 1.399 345 F CB -0.176 38.373 39.000 -0.752 0.000 1.067 345 F HN -0.068 nan 8.300 nan 0.000 0.520 346 L N -0.476 120.657 121.223 -0.150 0.000 2.217 346 L HA -0.105 4.164 4.340 -0.119 0.000 0.211 346 L C 2.276 179.061 176.870 -0.143 0.000 1.107 346 L CA 0.930 55.675 54.840 -0.158 0.000 0.783 346 L CB -0.537 41.456 42.059 -0.109 0.000 0.919 346 L HN 0.063 nan 8.230 nan 0.000 0.442 347 R N 0.079 120.506 120.500 -0.122 0.000 2.193 347 R HA -0.079 4.189 4.340 -0.119 0.000 0.229 347 R C 2.101 178.345 176.300 -0.093 0.000 1.110 347 R CA 1.069 57.118 56.100 -0.085 0.000 0.988 347 R CB -0.138 30.119 30.300 -0.071 0.000 0.871 347 R HN 0.386 nan 8.270 nan 0.000 0.458 348 I N 0.043 120.539 120.570 -0.125 0.000 2.494 348 I HA -0.172 3.926 4.170 -0.119 0.000 0.250 348 I C 2.325 178.255 176.117 -0.311 0.000 1.112 348 I CA 0.933 62.170 61.300 -0.106 0.000 1.438 348 I CB -0.120 37.892 38.000 0.020 0.000 1.111 348 I HN 0.148 nan 8.210 nan 0.000 0.431 349 S N 0.007 115.406 115.700 -0.501 0.000 2.428 349 S HA -0.127 4.271 4.470 -0.119 0.000 0.230 349 S C 1.830 176.148 174.600 -0.471 0.000 1.014 349 S CA 1.332 58.851 58.200 -1.134 0.000 0.957 349 S CB -1.006 61.526 63.200 -1.114 0.000 0.784 349 S HN 0.531 nan 8.310 nan 0.000 0.499 350 T N -1.522 112.909 114.554 -0.205 0.000 3.169 350 T HA 0.579 4.858 4.350 -0.119 0.000 0.250 350 T C 1.229 175.946 174.700 0.028 0.000 1.111 350 T CA 0.267 62.343 62.100 -0.040 0.000 1.010 350 T CB 0.142 68.994 68.868 -0.027 0.000 0.984 350 T HN 0.480 nan 8.240 nan 0.000 0.537 351 A N 1.091 123.933 122.820 0.036 0.000 2.345 351 A HA 0.663 4.912 4.320 -0.119 0.000 0.225 351 A C 0.989 178.660 177.584 0.144 0.000 1.243 351 A CA 0.074 52.157 52.037 0.077 0.000 0.875 351 A CB -0.093 18.938 19.000 0.051 0.000 0.929 351 A HN 0.738 nan 8.150 nan 0.000 0.502 352 S N -4.697 111.154 115.700 0.250 0.000 2.656 352 S HA 0.570 4.969 4.470 -0.119 0.000 0.265 352 S C 0.491 175.302 174.600 0.351 0.000 1.110 352 S CA 0.220 58.576 58.200 0.260 0.000 0.821 352 S CB 0.564 63.904 63.200 0.233 0.000 1.099 352 S HN 1.827 nan 8.310 nan 0.000 0.471 353 G N 0.563 109.459 108.800 0.161 0.000 2.376 353 G HA2 -0.105 3.783 3.960 -0.119 0.000 0.208 353 G HA3 -0.105 3.783 3.960 -0.119 0.000 0.208 353 G C -0.013 174.896 174.900 0.015 0.000 1.032 353 G CA 0.653 45.828 45.100 0.125 0.000 0.641 353 G HN 1.669 nan 8.290 nan 0.000 0.503 354 D N -0.494 119.927 120.400 0.036 0.000 2.811 354 D HA -0.070 4.498 4.640 -0.119 0.000 0.231 354 D C 1.851 178.141 176.300 -0.017 0.000 1.157 354 D CA 2.818 56.823 54.000 0.009 0.000 0.716 354 D CB -1.643 39.149 40.800 -0.014 0.000 1.077 354 D HN 2.236 nan 8.370 nan 0.000 0.428 355 G N -0.527 108.231 108.800 -0.070 0.000 2.179 355 G HA2 -0.440 3.448 3.960 -0.119 0.000 0.260 355 G HA3 -0.440 3.448 3.960 -0.119 0.000 0.260 355 G C 1.089 175.870 174.900 -0.198 0.000 0.977 355 G CA 0.595 45.629 45.100 -0.109 0.000 0.641 355 G HN 0.519 nan 8.290 nan 0.000 0.533 356 R N 0.103 120.488 120.500 -0.191 0.000 2.200 356 R HA 0.221 4.490 4.340 -0.119 0.000 0.208 356 R C 1.075 177.269 176.300 -0.176 0.000 1.033 356 R CA 1.327 57.313 56.100 -0.191 0.000 1.000 356 R CB -0.026 30.110 30.300 -0.273 0.000 0.906 356 R HN 0.907 nan 8.270 nan 0.000 0.462 357 H N -4.225 114.567 119.070 -0.463 0.000 3.037 357 H HA 0.370 4.862 4.556 -0.107 0.000 0.336 357 H C -1.519 173.580 175.328 -0.381 0.000 1.323 357 H CA -1.318 54.528 56.048 -0.337 0.000 1.159 357 H CB 0.885 30.466 29.762 -0.303 0.000 1.882 357 H HN -0.222 nan 8.280 nan 0.000 0.535 358 Y N -0.466 120.025 120.300 0.317 0.000 2.698 358 Y HA 0.560 5.046 4.550 -0.107 0.000 0.332 358 Y C -0.583 175.360 175.900 0.072 0.000 1.119 358 Y CA -1.114 57.091 58.100 0.174 0.000 1.109 358 Y CB 1.998 40.409 38.460 -0.081 0.000 1.308 358 Y HN 0.822 nan 8.280 nan 0.000 0.499 359 C N 1.555 120.782 119.300 -0.123 0.000 2.340 359 C HA 0.636 5.024 4.460 -0.119 0.000 0.323 359 C C -1.518 173.204 174.990 -0.447 0.000 1.260 359 C CA -0.828 58.080 59.018 -0.183 0.000 1.464 359 C CB -1.327 26.268 27.740 -0.241 0.000 2.156 359 C HN 0.646 nan 8.230 nan 0.000 0.476 360 Y N 6.894 127.266 120.300 0.120 0.000 2.587 360 Y HA 0.380 4.858 4.550 -0.121 0.000 0.328 360 Y C -1.895 174.060 175.900 0.091 0.000 0.980 360 Y CA -2.649 55.508 58.100 0.095 0.000 1.272 360 Y CB 0.570 39.136 38.460 0.177 0.000 1.094 360 Y HN 0.567 nan 8.280 nan 0.000 0.503 361 P HA 0.210 nan 4.420 nan 0.000 0.279 361 P C -0.710 176.310 177.300 -0.465 0.000 1.239 361 P CA 0.159 63.144 63.100 -0.192 0.000 0.789 361 P CB 1.461 32.964 31.700 -0.328 0.000 0.933 362 H N 1.318 120.224 119.070 -0.274 0.000 2.930 362 H HA 0.325 4.808 4.556 -0.120 0.000 0.371 362 H C -0.642 174.395 175.328 -0.485 0.000 1.169 362 H CA -0.387 55.448 56.048 -0.355 0.000 1.157 362 H CB 1.165 30.832 29.762 -0.157 0.000 1.789 362 H HN 0.270 nan 8.280 nan 0.000 0.547 363 F N 1.777 121.688 119.950 -0.065 0.000 2.411 363 F HA 0.314 4.770 4.527 -0.118 0.000 0.350 363 F C 1.082 176.798 175.800 -0.141 0.000 1.114 363 F CA -0.369 57.561 58.000 -0.117 0.000 1.135 363 F CB 1.379 40.299 39.000 -0.133 0.000 1.120 363 F HN 0.361 nan 8.300 nan 0.000 0.495 364 T N -0.664 113.890 114.554 0.001 0.000 2.906 364 T HA 0.557 4.835 4.350 -0.119 0.000 0.295 364 T C -1.240 173.420 174.700 -0.066 0.000 1.075 364 T CA -0.944 61.083 62.100 -0.123 0.000 1.005 364 T CB 1.651 70.308 68.868 -0.351 0.000 1.136 364 T HN 0.765 nan 8.240 nan 0.000 0.498 365 C N 2.314 121.563 119.300 -0.085 0.000 2.978 365 C HA 0.768 5.156 4.460 -0.119 0.000 0.274 365 C C 1.731 176.673 174.990 -0.081 0.000 1.087 365 C CA 0.046 59.025 59.018 -0.065 0.000 1.453 365 C CB -1.090 26.619 27.740 -0.053 0.000 1.838 365 C HN 1.169 nan 8.230 nan 0.000 0.470 366 A N 2.880 125.656 122.820 -0.072 0.000 2.076 366 A HA -0.103 4.145 4.320 -0.119 0.000 0.220 366 A C 1.884 179.415 177.584 -0.087 0.000 1.160 366 A CA 2.418 54.413 52.037 -0.069 0.000 0.653 366 A CB -0.351 18.628 19.000 -0.036 0.000 0.801 366 A HN 1.750 nan 8.150 nan 0.000 0.455 367 V N -2.765 117.090 119.914 -0.098 0.000 3.541 367 V HA 0.120 4.168 4.120 -0.119 0.000 0.267 367 V C 0.323 176.348 176.094 -0.116 0.000 1.213 367 V CA 0.820 63.044 62.300 -0.126 0.000 1.149 367 V CB -0.444 31.278 31.823 -0.168 0.000 0.822 367 V HN 0.359 nan 8.190 nan 0.000 0.462 368 D N 0.720 121.062 120.400 -0.096 0.000 2.412 368 D HA 0.285 4.853 4.640 -0.119 0.000 0.224 368 D C 1.222 177.471 176.300 -0.085 0.000 1.093 368 D CA 0.212 54.163 54.000 -0.081 0.000 0.850 368 D CB 1.655 42.416 40.800 -0.065 0.000 1.046 368 D HN 0.160 nan 8.370 nan 0.000 0.507 369 T N 2.448 116.948 114.554 -0.090 0.000 2.720 369 T HA -0.202 4.076 4.350 -0.119 0.000 0.268 369 T C 1.464 176.115 174.700 -0.082 0.000 1.037 369 T CA 1.349 63.389 62.100 -0.099 0.000 1.144 369 T CB 0.031 68.833 68.868 -0.111 0.000 0.864 369 T HN 0.397 nan 8.240 nan 0.000 0.444 370 E N 1.775 121.937 120.200 -0.063 0.000 2.110 370 E HA -0.117 4.161 4.350 -0.119 0.000 0.193 370 E C 2.119 178.695 176.600 -0.041 0.000 0.988 370 E CA 0.968 57.340 56.400 -0.046 0.000 0.804 370 E CB -0.533 29.147 29.700 -0.033 0.000 0.745 370 E HN 0.419 nan 8.360 nan 0.000 0.458 371 N N 0.221 118.890 118.700 -0.051 0.000 2.084 371 N HA -0.150 4.518 4.740 -0.119 0.000 0.190 371 N C 1.656 177.119 175.510 -0.078 0.000 1.030 371 N CA 1.591 54.607 53.050 -0.058 0.000 0.849 371 N CB -0.056 38.392 38.487 -0.066 0.000 1.012 371 N HN 0.178 nan 8.380 nan 0.000 0.423 372 I N 1.670 122.188 120.570 -0.087 0.000 2.233 372 I HA -0.151 3.947 4.170 -0.119 0.000 0.243 372 I C 2.695 178.806 176.117 -0.010 0.000 1.093 372 I CA 0.700 61.950 61.300 -0.084 0.000 1.380 372 I CB -1.405 36.542 38.000 -0.088 0.000 1.067 372 I HN 0.261 nan 8.210 nan 0.000 0.413 373 R N 1.111 121.600 120.500 -0.019 0.000 2.115 373 R HA -0.255 4.014 4.340 -0.119 0.000 0.239 373 R C 2.545 178.892 176.300 0.078 0.000 1.133 373 R CA 2.270 58.389 56.100 0.031 0.000 0.935 373 R CB -0.359 29.930 30.300 -0.018 0.000 0.853 373 R HN 0.210 nan 8.270 nan 0.000 0.433 374 R N -0.042 120.475 120.500 0.028 0.000 2.094 374 R HA -0.144 4.125 4.340 -0.119 0.000 0.239 374 R C 2.208 178.517 176.300 0.015 0.000 1.137 374 R CA 2.115 58.230 56.100 0.025 0.000 0.943 374 R CB -0.384 29.922 30.300 0.010 0.000 0.850 374 R HN 0.228 nan 8.270 nan 0.000 0.433 375 V N 0.652 120.553 119.914 -0.021 0.000 2.343 375 V HA -0.231 3.817 4.120 -0.119 0.000 0.247 375 V C 2.035 178.086 176.094 -0.072 0.000 1.051 375 V CA 1.929 64.167 62.300 -0.103 0.000 1.036 375 V CB -0.610 31.055 31.823 -0.264 0.000 0.654 375 V HN 0.352 nan 8.190 nan 0.000 0.451 376 F N 1.447 121.353 119.950 -0.074 0.000 2.186 376 F HA -0.156 4.299 4.527 -0.120 0.000 0.299 376 F C 2.099 177.878 175.800 -0.035 0.000 1.090 376 F CA 2.061 60.051 58.000 -0.017 0.000 1.307 376 F CB -0.475 38.526 39.000 0.002 0.000 1.019 376 F HN 0.229 nan 8.300 nan 0.000 0.489 377 N N -0.155 118.544 118.700 -0.003 0.000 2.120 377 N HA -0.231 4.438 4.740 -0.119 0.000 0.188 377 N C 1.395 176.829 175.510 -0.126 0.000 1.024 377 N CA 1.265 54.280 53.050 -0.060 0.000 0.852 377 N CB -0.342 38.178 38.487 0.055 0.000 1.003 377 N HN 0.267 nan 8.380 nan 0.000 0.424 378 D N 0.197 120.543 120.400 -0.090 0.000 2.182 378 D HA -0.081 4.487 4.640 -0.119 0.000 0.201 378 D C 1.396 177.628 176.300 -0.114 0.000 0.986 378 D CA 0.777 54.741 54.000 -0.059 0.000 0.847 378 D CB 0.029 40.829 40.800 -0.001 0.000 0.942 378 D HN 0.264 nan 8.370 nan 0.000 0.467 379 C N -0.260 118.897 119.300 -0.238 0.000 2.481 379 C HA 0.172 4.560 4.460 -0.119 0.000 0.275 379 C C 2.386 177.206 174.990 -0.282 0.000 1.419 379 C CA -0.224 58.633 59.018 -0.269 0.000 1.773 379 C CB -0.937 26.615 27.740 -0.312 0.000 1.862 379 C HN 0.332 nan 8.230 nan 0.000 0.530 380 R N 1.445 121.751 120.500 -0.325 0.000 2.103 380 R HA -0.152 4.116 4.340 -0.119 0.000 0.242 380 R C 1.576 177.853 176.300 -0.038 0.000 1.142 380 R CA 1.963 57.961 56.100 -0.171 0.000 0.960 380 R CB -0.347 29.891 30.300 -0.103 0.000 0.858 380 R HN 0.505 nan 8.270 nan 0.000 0.439 381 D N 0.398 120.768 120.400 -0.050 0.000 2.144 381 D HA -0.130 4.439 4.640 -0.119 0.000 0.199 381 D C 1.836 178.108 176.300 -0.047 0.000 0.984 381 D CA 1.275 55.260 54.000 -0.025 0.000 0.834 381 D CB -0.173 40.615 40.800 -0.021 0.000 0.955 381 D HN 0.435 nan 8.370 nan 0.000 0.465 382 I N -2.254 118.256 120.570 -0.101 0.000 3.059 382 I HA 0.048 4.146 4.170 -0.119 0.000 0.270 382 I C 2.001 178.036 176.117 -0.135 0.000 1.238 382 I CA 0.475 61.682 61.300 -0.155 0.000 1.478 382 I CB -0.166 37.639 38.000 -0.324 0.000 1.097 382 I HN -0.158 nan 8.210 nan 0.000 0.455 383 I N 1.071 121.585 120.570 -0.094 0.000 2.406 383 I HA -0.179 3.920 4.170 -0.119 0.000 0.249 383 I C 2.612 178.665 176.117 -0.106 0.000 1.122 383 I CA 1.202 62.468 61.300 -0.057 0.000 1.431 383 I CB -0.266 37.761 38.000 0.045 0.000 1.087 383 I HN 0.303 nan 8.210 nan 0.000 0.424 384 Q N 0.461 120.239 119.800 -0.035 0.000 2.046 384 Q HA -0.177 4.091 4.340 -0.119 0.000 0.200 384 Q C 2.335 178.324 176.000 -0.018 0.000 0.975 384 Q CA 1.288 57.077 55.803 -0.023 0.000 0.836 384 Q CB -0.175 28.616 28.738 0.088 0.000 0.896 384 Q HN 0.441 nan 8.270 nan 0.000 0.428 385 R N 0.179 120.670 120.500 -0.016 0.000 2.096 385 R HA -0.082 4.187 4.340 -0.119 0.000 0.235 385 R C 2.225 178.529 176.300 0.007 0.000 1.127 385 R CA 1.304 57.403 56.100 -0.002 0.000 0.968 385 R CB -0.199 30.095 30.300 -0.011 0.000 0.861 385 R HN 0.308 nan 8.270 nan 0.000 0.440 386 M N -0.912 118.683 119.600 -0.009 0.000 2.159 386 M HA -0.196 4.212 4.480 -0.119 0.000 0.263 386 M C 2.318 178.632 176.300 0.024 0.000 1.063 386 M CA 1.459 56.771 55.300 0.020 0.000 1.110 386 M CB -0.340 32.269 32.600 0.014 0.000 1.374 386 M HN 0.285 nan 8.290 nan 0.000 0.411 387 H N 0.463 119.447 119.070 -0.143 0.000 2.363 387 H HA -0.060 4.424 4.556 -0.119 0.000 0.301 387 H C 1.925 177.218 175.328 -0.058 0.000 1.074 387 H CA 1.294 57.244 56.048 -0.163 0.000 1.354 387 H CB 0.172 29.707 29.762 -0.379 0.000 1.397 387 H HN 0.328 nan 8.280 nan 0.000 0.516 388 L N 0.317 121.519 121.223 -0.035 0.000 2.093 388 L HA -0.143 4.126 4.340 -0.119 0.000 0.208 388 L C 2.787 179.660 176.870 0.006 0.000 1.085 388 L CA 0.997 55.820 54.840 -0.027 0.000 0.755 388 L CB -0.350 41.719 42.059 0.017 0.000 0.904 388 L HN 0.127 nan 8.230 nan 0.000 0.435 389 R N 0.680 121.186 120.500 0.011 0.000 2.152 389 R HA -0.141 4.128 4.340 -0.119 0.000 0.232 389 R C 2.086 178.392 176.300 0.010 0.000 1.117 389 R CA 1.310 57.425 56.100 0.026 0.000 0.981 389 R CB -0.254 30.076 30.300 0.051 0.000 0.870 389 R HN 0.416 nan 8.270 nan 0.000 0.451 390 Q N -1.539 118.252 119.800 -0.016 0.000 2.472 390 Q HA -0.024 4.244 4.340 -0.119 0.000 0.208 390 Q C -0.364 175.641 176.000 0.008 0.000 0.958 390 Q CA 0.488 56.278 55.803 -0.022 0.000 0.932 390 Q CB 0.221 28.930 28.738 -0.049 0.000 1.007 390 Q HN 0.274 nan 8.270 nan 0.000 0.508 391 Y N 0.000 120.217 120.300 -0.138 0.000 2.660 391 Y HA 0.000 4.479 4.550 -0.118 0.000 0.201 391 Y CA 0.000 58.029 58.100 -0.118 0.000 1.940 391 Y CB 0.000 38.360 38.460 -0.166 0.000 1.050 391 Y HN 0.000 nan 8.280 nan 0.000 0.758