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 1ori_1_A DATA FIRST_RESID 38 DATA SEQUENCE SYAHFGIHEE MLKDEVRTLT YRNSMFHNRH LFKDKVVLDV GSGTGILCMF DATA SEQUENCE AAKAGARKVI GIECSSISDY AVKIVKANKL DHVVTIIKGK VEEVELPVEK DATA SEQUENCE VDIIISEWMG YCLFYESMLN TVLHARDKWL APDGLIFPDR ATLYVTAIED DATA SEQUENCE RQYKDYKIHW WENVYGFDMS CIKDVAIKEP LVDVVDPKQL VTNACLIKEV DATA SEQUENCE DIYTVKVEDL TFTSPFCLQV KRNDYVHALV AYFNIEFTRC HKRTGFSTSP DATA SEQUENCE ESPYTHWKQT VFYMEDYLTV KTGEEIFGTI GMRPNAKNNR DLDFTIDLDF DATA SEQUENCE KGQLCELSCS TDYRMR 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 38 S HA 0.000 nan 4.470 nan 0.000 0.327 38 S C 0.000 174.742 174.600 0.237 0.000 1.055 38 S CA 0.000 58.368 58.200 0.281 0.000 1.107 38 S CB 0.000 63.328 63.200 0.213 0.000 0.593 39 Y N 0.680 121.040 120.300 0.101 0.000 2.243 39 Y HA 0.599 5.151 4.550 0.003 0.000 0.293 39 Y C 2.802 178.727 175.900 0.040 0.000 1.124 39 Y CA 1.500 59.643 58.100 0.071 0.000 1.159 39 Y CB -1.065 37.416 38.460 0.034 0.000 1.008 39 Y HN 0.786 nan 8.280 nan 0.000 0.527 40 A N -1.164 121.640 122.820 -0.026 0.000 2.119 40 A HA 0.032 4.354 4.320 0.003 0.000 0.217 40 A C 1.677 179.203 177.584 -0.096 0.000 1.153 40 A CA 1.135 53.119 52.037 -0.089 0.000 0.692 40 A CB -0.904 18.016 19.000 -0.134 0.000 0.799 40 A HN 0.858 nan 8.150 nan 0.000 0.458 41 H N -1.837 117.238 119.070 0.009 0.000 2.390 41 H HA 0.070 4.628 4.556 0.003 0.000 0.314 41 H C 1.499 176.774 175.328 -0.088 0.000 1.053 41 H CA 1.626 57.633 56.048 -0.069 0.000 1.353 41 H CB -0.189 29.544 29.762 -0.048 0.000 1.464 41 H HN 0.460 nan 8.280 nan 0.000 0.571 42 F N 0.306 120.370 119.950 0.190 0.000 2.407 42 F HA -0.024 4.505 4.527 0.004 0.000 0.299 42 F C 2.467 178.301 175.800 0.056 0.000 1.097 42 F CA 0.864 58.921 58.000 0.095 0.000 1.422 42 F CB -0.711 38.269 39.000 -0.034 0.000 1.067 42 F HN 0.259 nan 8.300 nan 0.000 0.539 43 G N 0.543 109.446 108.800 0.172 0.000 2.414 43 G HA2 -0.224 3.739 3.960 0.003 0.000 0.215 43 G HA3 -0.224 3.739 3.960 0.003 0.000 0.215 43 G C 1.776 176.659 174.900 -0.029 0.000 1.188 43 G CA 0.681 45.819 45.100 0.063 0.000 0.783 43 G HN 0.405 nan 8.290 nan 0.000 0.537 44 I N -0.086 120.413 120.570 -0.120 0.000 2.335 44 I HA -0.197 3.975 4.170 0.003 0.000 0.251 44 I C 2.414 178.347 176.117 -0.306 0.000 1.129 44 I CA 1.336 62.495 61.300 -0.235 0.000 1.402 44 I CB -0.203 37.606 38.000 -0.318 0.000 1.069 44 I HN 0.204 nan 8.210 nan 0.000 0.424 45 H N 0.361 119.369 119.070 -0.102 0.000 2.363 45 H HA -0.181 4.377 4.556 0.003 0.000 0.301 45 H C 2.003 177.260 175.328 -0.117 0.000 1.074 45 H CA 1.758 57.731 56.048 -0.125 0.000 1.354 45 H CB -0.261 29.425 29.762 -0.127 0.000 1.397 45 H HN 0.535 nan 8.280 nan 0.000 0.516 46 E N 1.149 121.370 120.200 0.035 0.000 2.110 46 E HA -0.166 4.186 4.350 0.003 0.000 0.193 46 E C 2.130 178.694 176.600 -0.060 0.000 0.988 46 E CA 1.128 57.528 56.400 0.000 0.000 0.804 46 E CB 0.120 29.832 29.700 0.019 0.000 0.745 46 E HN 0.455 nan 8.360 nan 0.000 0.458 47 E N -0.166 119.968 120.200 -0.110 0.000 2.028 47 E HA -0.188 4.164 4.350 0.003 0.000 0.191 47 E C 2.168 178.584 176.600 -0.306 0.000 0.988 47 E CA 1.581 57.874 56.400 -0.178 0.000 0.799 47 E CB -0.066 29.508 29.700 -0.211 0.000 0.755 47 E HN 0.424 nan 8.360 nan 0.000 0.447 48 M N 0.280 119.640 119.600 -0.401 0.000 2.159 48 M HA -0.165 4.317 4.480 0.003 0.000 0.263 48 M C 2.382 178.552 176.300 -0.217 0.000 1.063 48 M CA 1.217 56.248 55.300 -0.447 0.000 1.110 48 M CB -0.299 32.091 32.600 -0.350 0.000 1.374 48 M HN 0.151 nan 8.290 nan 0.000 0.411 49 L N -0.159 120.986 121.223 -0.130 0.000 2.109 49 L HA -0.139 4.203 4.340 0.003 0.000 0.207 49 L C 2.545 179.384 176.870 -0.052 0.000 1.086 49 L CA 0.905 55.700 54.840 -0.074 0.000 0.760 49 L CB -0.532 41.495 42.059 -0.053 0.000 0.910 49 L HN 0.239 nan 8.230 nan 0.000 0.437 50 K N -0.355 120.009 120.400 -0.060 0.000 2.283 50 K HA -0.110 4.212 4.320 0.003 0.000 0.202 50 K C 0.462 177.052 176.600 -0.017 0.000 1.048 50 K CA 0.426 56.694 56.287 -0.030 0.000 0.948 50 K CB -0.230 32.254 32.500 -0.026 0.000 0.742 50 K HN 0.154 nan 8.250 nan 0.000 0.458 51 D N 2.079 122.449 120.400 -0.050 0.000 2.398 51 D HA -0.016 4.626 4.640 0.003 0.000 0.250 51 D C 0.508 176.790 176.300 -0.030 0.000 1.287 51 D CA 0.298 54.279 54.000 -0.032 0.000 0.992 51 D CB 0.401 41.146 40.800 -0.092 0.000 1.071 51 D HN 0.124 nan 8.370 nan 0.000 0.514 52 E N 1.520 121.715 120.200 -0.007 0.000 2.106 52 E HA -0.108 4.244 4.350 0.003 0.000 0.192 52 E C 2.069 178.650 176.600 -0.032 0.000 0.984 52 E CA 0.540 56.936 56.400 -0.006 0.000 0.806 52 E CB 0.354 30.056 29.700 0.005 0.000 0.750 52 E HN 0.315 nan 8.360 nan 0.000 0.458 53 V N 1.782 121.656 119.914 -0.067 0.000 2.282 53 V HA -0.339 3.783 4.120 0.003 0.000 0.249 53 V C 2.515 178.475 176.094 -0.223 0.000 1.057 53 V CA 2.317 64.540 62.300 -0.128 0.000 1.032 53 V CB -0.576 31.139 31.823 -0.180 0.000 0.645 53 V HN 0.284 nan 8.190 nan 0.000 0.447 54 R N -0.148 120.189 120.500 -0.271 0.000 2.061 54 R HA -0.155 4.187 4.340 0.003 0.000 0.230 54 R C 2.325 178.753 176.300 0.214 0.000 1.140 54 R CA 2.247 58.262 56.100 -0.142 0.000 0.940 54 R CB -0.812 29.494 30.300 0.009 0.000 0.839 54 R HN 0.506 nan 8.270 nan 0.000 0.429 55 T N 2.058 116.692 114.554 0.133 0.000 2.746 55 T HA -0.088 4.264 4.350 0.003 0.000 0.267 55 T C 1.869 176.657 174.700 0.147 0.000 1.039 55 T CA 1.474 63.684 62.100 0.183 0.000 1.142 55 T CB -0.129 68.805 68.868 0.110 0.000 0.866 55 T HN 0.199 nan 8.240 nan 0.000 0.444 56 L N 0.569 121.812 121.223 0.034 0.000 2.156 56 L HA -0.051 4.291 4.340 0.003 0.000 0.208 56 L C 2.860 179.661 176.870 -0.115 0.000 1.095 56 L CA 0.956 55.751 54.840 -0.075 0.000 0.770 56 L CB -0.899 41.126 42.059 -0.057 0.000 0.914 56 L HN 0.279 nan 8.230 nan 0.000 0.439 57 T N -1.226 113.318 114.554 -0.017 0.000 2.777 57 T HA -0.188 4.164 4.350 0.003 0.000 0.266 57 T C 1.731 176.277 174.700 -0.257 0.000 1.040 57 T CA 1.325 63.394 62.100 -0.051 0.000 1.141 57 T CB -0.283 68.701 68.868 0.193 0.000 0.868 57 T HN 0.206 nan 8.240 nan 0.000 0.444 58 Y N 1.154 121.379 120.300 -0.125 0.000 2.145 58 Y HA -0.065 4.487 4.550 0.004 0.000 0.286 58 Y C 2.793 178.484 175.900 -0.349 0.000 1.145 58 Y CA 1.259 59.258 58.100 -0.168 0.000 1.148 58 Y CB -0.129 38.412 38.460 0.135 0.000 0.981 58 Y HN -0.017 nan 8.280 nan 0.000 0.507 59 R N 0.519 120.820 120.500 -0.332 0.000 2.152 59 R HA -0.171 4.171 4.340 0.003 0.000 0.232 59 R C 1.607 177.391 176.300 -0.861 0.000 1.117 59 R CA 1.649 57.145 56.100 -1.006 0.000 0.981 59 R CB -0.312 29.085 30.300 -1.505 0.000 0.870 59 R HN 0.545 nan 8.270 nan 0.000 0.451 60 N N -0.449 117.878 118.700 -0.623 0.000 2.207 60 N HA -0.128 4.614 4.740 0.003 0.000 0.182 60 N C 1.711 176.940 175.510 -0.469 0.000 1.020 60 N CA 1.220 53.840 53.050 -0.716 0.000 0.858 60 N CB 0.007 38.142 38.487 -0.586 0.000 0.991 60 N HN 0.208 nan 8.380 nan 0.000 0.427 61 S N 0.652 116.119 115.700 -0.388 0.000 2.440 61 S HA -0.145 4.327 4.470 0.003 0.000 0.240 61 S C 1.769 176.442 174.600 0.123 0.000 1.014 61 S CA 1.029 59.145 58.200 -0.140 0.000 0.980 61 S CB -0.199 62.751 63.200 -0.417 0.000 0.775 61 S HN 0.272 nan 8.310 nan 0.000 0.499 62 M N -0.687 118.815 119.600 -0.164 0.000 2.553 62 M HA 0.281 4.763 4.480 0.003 0.000 0.255 62 M C 1.628 177.894 176.300 -0.057 0.000 1.181 62 M CA 0.617 55.703 55.300 -0.356 0.000 1.210 62 M CB -0.337 31.806 32.600 -0.761 0.000 1.280 62 M HN 0.180 nan 8.290 nan 0.000 0.495 63 F N 0.689 120.457 119.950 -0.303 0.000 2.250 63 F HA -0.188 4.341 4.527 0.003 0.000 0.301 63 F C 2.181 178.053 175.800 0.119 0.000 1.077 63 F CA 1.309 59.225 58.000 -0.139 0.000 1.348 63 F CB -1.132 37.754 39.000 -0.191 0.000 1.040 63 F HN 0.243 nan 8.300 nan 0.000 0.509 64 H N -1.146 118.012 119.070 0.147 0.000 2.529 64 H HA 0.241 4.799 4.556 0.003 0.000 0.277 64 H C 0.276 175.710 175.328 0.176 0.000 1.004 64 H CA -0.074 56.050 56.048 0.127 0.000 1.167 64 H CB -0.401 29.417 29.762 0.093 0.000 1.445 64 H HN 0.201 nan 8.280 nan 0.000 0.554 65 N N 0.413 119.293 118.700 0.300 0.000 2.595 65 N HA 0.065 4.807 4.740 0.003 0.000 0.291 65 N C 0.804 176.447 175.510 0.221 0.000 1.706 65 N CA -0.051 53.159 53.050 0.267 0.000 0.867 65 N CB 0.924 39.569 38.487 0.262 0.000 1.414 65 N HN 0.207 nan 8.380 nan 0.000 0.492 66 R N 0.522 121.170 120.500 0.247 0.000 2.117 66 R HA -0.166 4.176 4.340 0.003 0.000 0.243 66 R C 1.862 178.296 176.300 0.224 0.000 1.143 66 R CA 1.398 57.627 56.100 0.216 0.000 0.968 66 R CB -0.553 29.831 30.300 0.140 0.000 0.863 66 R HN 0.495 nan 8.270 nan 0.000 0.444 67 H N 0.522 119.691 119.070 0.165 0.000 2.518 67 H HA -0.054 4.505 4.556 0.006 0.000 0.292 67 H C 1.642 177.047 175.328 0.128 0.000 1.068 67 H CA 0.942 57.065 56.048 0.125 0.000 1.275 67 H CB -0.256 29.564 29.762 0.097 0.000 1.375 67 H HN 0.267 nan 8.280 nan 0.000 0.563 68 L N -1.044 120.043 121.223 -0.228 0.000 2.416 68 L HA 0.072 4.414 4.340 0.003 0.000 0.216 68 L C 1.441 178.171 176.870 -0.233 0.000 1.098 68 L CA 0.265 54.980 54.840 -0.209 0.000 0.840 68 L CB -0.091 41.845 42.059 -0.205 0.000 0.981 68 L HN 0.062 nan 8.230 nan 0.000 0.462 69 F N -0.569 119.349 119.950 -0.053 0.000 2.731 69 F HA 0.144 4.672 4.527 0.003 0.000 0.298 69 F C 1.359 177.159 175.800 0.002 0.000 1.106 69 F CA -0.304 57.676 58.000 -0.033 0.000 1.329 69 F CB 0.213 39.190 39.000 -0.039 0.000 1.100 69 F HN -0.215 nan 8.300 nan 0.000 0.592 70 K N 2.176 122.673 120.400 0.162 0.000 2.405 70 K HA -0.126 4.196 4.320 0.003 0.000 0.276 70 K C -0.242 176.403 176.600 0.075 0.000 1.099 70 K CA 0.680 57.035 56.287 0.114 0.000 1.120 70 K CB -0.218 32.345 32.500 0.105 0.000 0.877 70 K HN 0.250 nan 8.250 nan 0.000 0.472 71 D N 2.200 122.642 120.400 0.071 0.000 2.772 71 D HA -0.168 4.474 4.640 0.003 0.000 0.233 71 D C -0.481 175.841 176.300 0.037 0.000 1.143 71 D CA 1.179 55.209 54.000 0.050 0.000 0.700 71 D CB -0.234 40.590 40.800 0.040 0.000 1.076 71 D HN 0.516 nan 8.370 nan 0.000 0.430 72 K N -0.374 120.051 120.400 0.041 0.000 2.258 72 K HA 0.640 4.962 4.320 0.003 0.000 0.236 72 K C 0.209 176.825 176.600 0.025 0.000 1.008 72 K CA -0.852 55.443 56.287 0.013 0.000 0.869 72 K CB 2.035 34.510 32.500 -0.043 0.000 1.171 72 K HN -0.157 nan 8.250 nan 0.000 0.447 73 V N 2.018 121.938 119.914 0.010 0.000 2.370 73 V HA 0.259 4.381 4.120 0.003 0.000 0.279 73 V C -0.267 175.835 176.094 0.014 0.000 1.029 73 V CA -0.797 61.511 62.300 0.013 0.000 0.870 73 V CB 1.488 33.311 31.823 0.000 0.000 0.984 73 V HN 0.375 nan 8.190 nan 0.000 0.451 74 V N 6.144 126.080 119.914 0.036 0.000 2.581 74 V HA 0.562 4.684 4.120 0.003 0.000 0.303 74 V C -0.440 175.679 176.094 0.041 0.000 1.041 74 V CA -0.773 61.561 62.300 0.057 0.000 0.907 74 V CB 1.899 33.802 31.823 0.134 0.000 0.994 74 V HN 0.659 nan 8.190 nan 0.000 0.442 75 L N 3.163 124.419 121.223 0.055 0.000 2.341 75 L HA 0.734 5.076 4.340 0.003 0.000 0.278 75 L C -0.901 176.022 176.870 0.088 0.000 1.005 75 L CA 0.035 54.895 54.840 0.034 0.000 0.818 75 L CB 1.759 43.828 42.059 0.017 0.000 1.259 75 L HN 0.731 nan 8.230 nan 0.000 0.418 76 D N 3.926 124.367 120.400 0.068 0.000 2.453 76 D HA 0.284 4.926 4.640 0.003 0.000 0.238 76 D C -1.131 175.223 176.300 0.090 0.000 1.088 76 D CA -0.228 53.828 54.000 0.093 0.000 0.854 76 D CB 1.448 42.281 40.800 0.055 0.000 1.076 76 D HN 0.296 nan 8.370 nan 0.000 0.533 77 V N 3.637 123.633 119.914 0.136 0.000 2.405 77 V HA 0.528 4.651 4.120 0.003 0.000 0.264 77 V C 1.269 177.440 176.094 0.129 0.000 1.048 77 V CA 0.199 62.584 62.300 0.142 0.000 0.966 77 V CB 0.565 32.492 31.823 0.174 0.000 1.015 77 V HN 0.878 nan 8.190 nan 0.000 0.477 78 G N 4.307 113.167 108.800 0.100 0.000 2.545 78 G HA2 -0.205 3.757 3.960 0.003 0.000 0.279 78 G HA3 -0.205 3.757 3.960 0.003 0.000 0.279 78 G C 0.598 175.533 174.900 0.058 0.000 1.131 78 G CA 0.118 45.272 45.100 0.089 0.000 1.100 78 G HN 1.054 nan 8.290 nan 0.000 0.525 79 S N -0.458 115.257 115.700 0.025 0.000 2.547 79 S HA 0.298 4.770 4.470 0.003 0.000 0.235 79 S C 2.710 177.271 174.600 -0.066 0.000 0.980 79 S CA 1.079 59.266 58.200 -0.022 0.000 0.941 79 S CB -0.106 63.074 63.200 -0.034 0.000 0.763 79 S HN 2.448 nan 8.310 nan 0.000 0.532 80 G N 2.632 111.408 108.800 -0.041 0.000 2.699 80 G HA2 -0.506 3.456 3.960 0.003 0.000 0.347 80 G HA3 -0.506 3.456 3.960 0.003 0.000 0.347 80 G C 1.201 175.897 174.900 -0.340 0.000 1.225 80 G CA 2.334 47.338 45.100 -0.160 0.000 0.973 80 G HN 1.060 nan 8.290 nan 0.000 0.551 81 T N -0.946 113.361 114.554 -0.411 0.000 3.085 81 T HA 0.390 4.742 4.350 0.003 0.000 0.263 81 T C 2.379 176.957 174.700 -0.203 0.000 1.127 81 T CA 1.593 63.500 62.100 -0.321 0.000 1.103 81 T CB 0.034 68.726 68.868 -0.293 0.000 0.921 81 T HN 2.685 nan 8.240 nan 0.000 0.510 82 G N 0.845 109.531 108.800 -0.190 0.000 2.141 82 G HA2 -0.257 3.705 3.960 0.003 0.000 0.242 82 G HA3 -0.257 3.705 3.960 0.003 0.000 0.242 82 G C 0.536 175.303 174.900 -0.222 0.000 0.982 82 G CA 0.198 45.202 45.100 -0.161 0.000 0.662 82 G HN 0.523 nan 8.290 nan 0.000 0.527 83 I N 0.685 121.075 120.570 -0.299 0.000 2.179 83 I HA -0.021 4.151 4.170 0.003 0.000 0.242 83 I C 2.556 178.234 176.117 -0.733 0.000 1.088 83 I CA 1.966 62.960 61.300 -0.511 0.000 1.357 83 I CB -0.212 37.481 38.000 -0.511 0.000 1.051 83 I HN 0.352 nan 8.210 nan 0.000 0.409 84 L N -0.867 120.082 121.223 -0.457 0.000 2.201 84 L HA -0.236 4.106 4.340 0.003 0.000 0.212 84 L C 2.655 179.451 176.870 -0.122 0.000 1.105 84 L CA 0.886 55.566 54.840 -0.266 0.000 0.775 84 L CB -0.830 41.170 42.059 -0.098 0.000 0.913 84 L HN 0.376 nan 8.230 nan 0.000 0.440 85 C N -0.002 119.220 119.300 -0.130 0.000 2.436 85 C HA -0.194 4.268 4.460 0.003 0.000 0.277 85 C C 2.929 177.901 174.990 -0.030 0.000 1.241 85 C CA 0.907 59.894 59.018 -0.052 0.000 1.721 85 C CB -0.568 27.135 27.740 -0.062 0.000 2.043 85 C HN 0.485 nan 8.230 nan 0.000 0.472 86 M N -0.564 118.983 119.600 -0.090 0.000 2.213 86 M HA -0.105 4.377 4.480 0.003 0.000 0.263 86 M C 1.940 178.329 176.300 0.149 0.000 1.062 86 M CA 1.652 56.945 55.300 -0.012 0.000 1.105 86 M CB -0.631 31.927 32.600 -0.071 0.000 1.385 86 M HN 0.274 nan 8.290 nan 0.000 0.417 87 F N 1.167 121.101 119.950 -0.026 0.000 2.113 87 F HA -0.072 4.458 4.527 0.004 0.000 0.297 87 F C 2.829 178.622 175.800 -0.012 0.000 1.103 87 F CA 1.125 59.093 58.000 -0.053 0.000 1.248 87 F CB -1.461 37.383 39.000 -0.259 0.000 0.999 87 F HN 0.111 nan 8.300 nan 0.000 0.475 88 A N -0.067 122.822 122.820 0.116 0.000 1.940 88 A HA -0.068 4.254 4.320 0.003 0.000 0.219 88 A C 2.470 180.094 177.584 0.066 0.000 1.176 88 A CA 1.991 54.020 52.037 -0.014 0.000 0.631 88 A CB -1.225 17.825 19.000 0.083 0.000 0.814 88 A HN 0.301 nan 8.150 nan 0.000 0.446 89 A N -0.196 122.682 122.820 0.097 0.000 1.855 89 A HA -0.131 4.191 4.320 0.003 0.000 0.215 89 A C 2.023 179.659 177.584 0.086 0.000 1.191 89 A CA 1.624 53.714 52.037 0.087 0.000 0.613 89 A CB -0.423 18.618 19.000 0.069 0.000 0.829 89 A HN 0.362 nan 8.150 nan 0.000 0.442 90 K N -0.014 120.465 120.400 0.130 0.000 2.360 90 K HA -0.056 4.267 4.320 0.003 0.000 0.201 90 K C 1.744 178.324 176.600 -0.034 0.000 1.046 90 K CA 1.022 57.353 56.287 0.075 0.000 0.940 90 K CB -0.363 32.246 32.500 0.181 0.000 0.748 90 K HN 0.487 nan 8.250 nan 0.000 0.465 91 A N -0.068 122.780 122.820 0.046 0.000 2.218 91 A HA 0.254 4.576 4.320 0.003 0.000 0.209 91 A C 1.406 179.006 177.584 0.027 0.000 1.168 91 A CA 1.006 53.023 52.037 -0.032 0.000 0.804 91 A CB 0.150 19.046 19.000 -0.173 0.000 0.834 91 A HN 0.361 nan 8.150 nan 0.000 0.482 92 G N -2.117 106.717 108.800 0.057 0.000 2.192 92 G HA2 0.187 4.149 3.960 0.003 0.000 0.193 92 G HA3 0.187 4.149 3.960 0.003 0.000 0.193 92 G C 0.448 175.420 174.900 0.121 0.000 0.999 92 G CA 0.006 45.157 45.100 0.085 0.000 0.659 92 G HN 1.469 nan 8.290 nan 0.000 0.503 93 A N 0.711 123.627 122.820 0.159 0.000 2.531 93 A HA 0.528 4.851 4.320 0.003 0.000 0.236 93 A C 1.517 179.157 177.584 0.094 0.000 1.062 93 A CA 1.315 53.446 52.037 0.158 0.000 0.760 93 A CB 0.155 19.268 19.000 0.188 0.000 0.995 93 A HN 1.054 nan 8.150 nan 0.000 0.501 94 R N 0.696 121.239 120.500 0.072 0.000 2.210 94 R HA 0.121 4.463 4.340 0.003 0.000 0.203 94 R C 0.214 176.540 176.300 0.043 0.000 1.010 94 R CA 1.351 57.482 56.100 0.051 0.000 1.008 94 R CB 0.041 30.365 30.300 0.039 0.000 0.923 94 R HN 0.585 nan 8.270 nan 0.000 0.469 95 K N 0.557 120.984 120.400 0.044 0.000 2.571 95 K HA 0.279 4.601 4.320 0.003 0.000 0.252 95 K C -1.994 174.625 176.600 0.031 0.000 0.956 95 K CA -0.651 55.654 56.287 0.030 0.000 0.822 95 K CB 2.436 34.944 32.500 0.013 0.000 1.286 95 K HN -0.038 nan 8.250 nan 0.000 0.439 96 V N 5.554 125.483 119.914 0.025 0.000 2.604 96 V HA 0.585 4.707 4.120 0.003 0.000 0.305 96 V C -0.514 175.575 176.094 -0.007 0.000 1.043 96 V CA -0.730 61.583 62.300 0.022 0.000 0.888 96 V CB 1.666 33.512 31.823 0.038 0.000 0.995 96 V HN 0.679 nan 8.190 nan 0.000 0.429 97 I N 3.174 123.730 120.570 -0.024 0.000 2.466 97 I HA 0.697 4.869 4.170 0.003 0.000 0.289 97 I C 0.431 176.521 176.117 -0.045 0.000 1.026 97 I CA -0.443 60.825 61.300 -0.054 0.000 1.078 97 I CB 2.190 40.126 38.000 -0.106 0.000 1.249 97 I HN 0.738 nan 8.210 nan 0.000 0.429 98 G N 6.867 115.642 108.800 -0.042 0.000 2.470 98 G HA2 0.744 4.706 3.960 0.003 0.000 0.320 98 G HA3 0.744 4.706 3.960 0.003 0.000 0.320 98 G C -0.806 174.078 174.900 -0.026 0.000 1.245 98 G CA -0.458 44.625 45.100 -0.027 0.000 0.935 98 G HN 0.471 nan 8.290 nan 0.000 0.476 99 I N 1.456 122.024 120.570 -0.003 0.000 2.354 99 I HA 0.423 4.595 4.170 0.003 0.000 0.292 99 I C -0.517 175.620 176.117 0.033 0.000 0.989 99 I CA -0.656 60.654 61.300 0.015 0.000 1.188 99 I CB 2.021 40.049 38.000 0.046 0.000 1.342 99 I HN 0.435 nan 8.210 nan 0.000 0.457 100 E N 5.042 125.258 120.200 0.026 0.000 2.291 100 E HA 0.260 4.612 4.350 0.003 0.000 0.276 100 E C -0.028 176.595 176.600 0.039 0.000 0.896 100 E CA -0.786 55.634 56.400 0.032 0.000 0.774 100 E CB 1.420 31.122 29.700 0.004 0.000 1.227 100 E HN 0.707 nan 8.360 nan 0.000 0.413 101 C N 2.457 121.791 119.300 0.057 0.000 2.504 101 C HA 0.330 4.792 4.460 0.003 0.000 0.279 101 C C 1.359 176.389 174.990 0.067 0.000 1.358 101 C CA 0.387 59.441 59.018 0.060 0.000 1.747 101 C CB -0.740 27.041 27.740 0.068 0.000 2.037 101 C HN 0.639 nan 8.230 nan 0.000 0.503 102 S N 1.822 117.573 115.700 0.085 0.000 2.589 102 S HA 0.242 4.714 4.470 0.003 0.000 0.265 102 S C 1.334 175.962 174.600 0.047 0.000 1.342 102 S CA 0.597 58.872 58.200 0.126 0.000 1.005 102 S CB 0.776 64.095 63.200 0.198 0.000 0.909 102 S HN 1.005 nan 8.310 nan 0.000 0.555 103 S N 2.434 118.135 115.700 0.001 0.000 2.500 103 S HA -0.124 4.348 4.470 0.003 0.000 0.239 103 S C 1.582 176.105 174.600 -0.128 0.000 0.989 103 S CA 0.801 58.941 58.200 -0.101 0.000 0.951 103 S CB -0.763 62.339 63.200 -0.163 0.000 0.759 103 S HN 0.767 nan 8.310 nan 0.000 0.523 104 I N 3.403 123.850 120.570 -0.205 0.000 2.454 104 I HA -0.144 4.028 4.170 0.003 0.000 0.254 104 I C 2.416 178.496 176.117 -0.061 0.000 1.156 104 I CA 1.091 62.255 61.300 -0.227 0.000 1.433 104 I CB -0.883 36.912 38.000 -0.342 0.000 1.082 104 I HN 0.559 nan 8.210 nan 0.000 0.432 105 S N -0.251 115.416 115.700 -0.056 0.000 2.400 105 S HA -0.224 4.248 4.470 0.003 0.000 0.232 105 S C 1.776 176.344 174.600 -0.054 0.000 1.025 105 S CA 1.455 59.626 58.200 -0.050 0.000 0.993 105 S CB -0.758 62.420 63.200 -0.036 0.000 0.808 105 S HN 0.512 nan 8.310 nan 0.000 0.478 106 D N 0.518 120.879 120.400 -0.065 0.000 2.178 106 D HA -0.064 4.578 4.640 0.003 0.000 0.201 106 D C 1.493 177.616 176.300 -0.294 0.000 0.980 106 D CA 1.224 55.117 54.000 -0.178 0.000 0.842 106 D CB -0.348 40.313 40.800 -0.231 0.000 0.948 106 D HN 0.596 nan 8.370 nan 0.000 0.472 107 Y N 1.098 121.354 120.300 -0.073 0.000 2.269 107 Y HA 0.064 4.616 4.550 0.003 0.000 0.294 107 Y C 2.539 178.390 175.900 -0.082 0.000 1.120 107 Y CA 0.677 58.745 58.100 -0.053 0.000 1.159 107 Y CB -0.517 37.925 38.460 -0.029 0.000 1.024 107 Y HN -0.105 nan 8.280 nan 0.000 0.532 108 A N 0.023 122.850 122.820 0.012 0.000 1.917 108 A HA -0.215 4.107 4.320 0.003 0.000 0.219 108 A C 2.344 179.894 177.584 -0.057 0.000 1.182 108 A CA 2.296 54.302 52.037 -0.051 0.000 0.633 108 A CB -1.315 17.636 19.000 -0.082 0.000 0.819 108 A HN 0.249 nan 8.150 nan 0.000 0.448 109 V N 0.580 120.453 119.914 -0.069 0.000 2.233 109 V HA -0.323 3.799 4.120 0.003 0.000 0.247 109 V C 2.457 178.505 176.094 -0.077 0.000 1.050 109 V CA 2.415 64.668 62.300 -0.078 0.000 1.010 109 V CB -0.783 30.985 31.823 -0.093 0.000 0.637 109 V HN 0.568 nan 8.190 nan 0.000 0.444 110 K N -0.321 120.025 120.400 -0.090 0.000 2.152 110 K HA -0.105 4.217 4.320 0.003 0.000 0.206 110 K C 2.049 178.626 176.600 -0.039 0.000 1.048 110 K CA 1.514 57.757 56.287 -0.073 0.000 0.933 110 K CB -0.331 32.114 32.500 -0.092 0.000 0.721 110 K HN 0.445 nan 8.250 nan 0.000 0.447 111 I N 0.555 121.111 120.570 -0.023 0.000 2.333 111 I HA -0.210 3.962 4.170 0.003 0.000 0.246 111 I C 2.341 178.433 176.117 -0.042 0.000 1.106 111 I CA 0.699 61.987 61.300 -0.020 0.000 1.411 111 I CB -0.191 37.798 38.000 -0.018 0.000 1.082 111 I HN -0.111 nan 8.210 nan 0.000 0.420 112 V N 1.502 121.383 119.914 -0.055 0.000 2.255 112 V HA -0.328 3.794 4.120 0.003 0.000 0.247 112 V C 2.574 178.627 176.094 -0.069 0.000 1.051 112 V CA 2.301 64.564 62.300 -0.062 0.000 1.018 112 V CB -0.595 31.189 31.823 -0.065 0.000 0.641 112 V HN 0.397 nan 8.190 nan 0.000 0.445 113 K N 1.213 121.567 120.400 -0.077 0.000 2.002 113 K HA -0.115 4.207 4.320 0.003 0.000 0.209 113 K C 1.986 178.543 176.600 -0.072 0.000 1.048 113 K CA 1.962 58.194 56.287 -0.092 0.000 0.930 113 K CB -0.767 31.681 32.500 -0.086 0.000 0.714 113 K HN 0.348 nan 8.250 nan 0.000 0.438 114 A N 0.640 123.430 122.820 -0.050 0.000 2.186 114 A HA -0.130 4.192 4.320 0.003 0.000 0.219 114 A C 1.453 179.020 177.584 -0.028 0.000 1.159 114 A CA 1.679 53.696 52.037 -0.033 0.000 0.680 114 A CB -0.528 18.460 19.000 -0.020 0.000 0.787 114 A HN 0.514 nan 8.150 nan 0.000 0.467 115 N N -0.814 117.865 118.700 -0.034 0.000 2.205 115 N HA 0.067 4.809 4.740 0.003 0.000 0.201 115 N C -0.665 174.830 175.510 -0.026 0.000 1.128 115 N CA 0.086 53.123 53.050 -0.022 0.000 0.867 115 N CB 0.317 38.794 38.487 -0.016 0.000 0.996 115 N HN 0.374 nan 8.380 nan 0.000 0.503 116 K N 0.477 120.847 120.400 -0.050 0.000 3.239 116 K HA -0.133 4.189 4.320 0.003 0.000 0.270 116 K C 0.057 176.624 176.600 -0.056 0.000 1.049 116 K CA 0.240 56.489 56.287 -0.062 0.000 0.769 116 K CB -1.372 31.114 32.500 -0.023 0.000 1.305 116 K HN 0.228 nan 8.250 nan 0.000 0.469 117 L N -0.300 120.875 121.223 -0.079 0.000 3.386 117 L HA 0.037 4.379 4.340 0.003 0.000 0.307 117 L C 1.458 178.281 176.870 -0.077 0.000 1.235 117 L CA -0.132 54.681 54.840 -0.045 0.000 1.056 117 L CB 0.420 42.469 42.059 -0.017 0.000 1.453 117 L HN 0.325 nan 8.230 nan 0.000 0.615 118 D N -0.751 119.544 120.400 -0.175 0.000 2.403 118 D HA -0.218 4.424 4.640 0.003 0.000 0.227 118 D C 1.148 177.345 176.300 -0.173 0.000 0.995 118 D CA 1.006 54.887 54.000 -0.198 0.000 0.928 118 D CB 0.043 40.685 40.800 -0.263 0.000 0.887 118 D HN 0.386 nan 8.370 nan 0.000 0.529 119 H N -0.633 118.433 119.070 -0.006 0.000 2.592 119 H HA 0.231 4.789 4.556 0.003 0.000 0.265 119 H C 1.762 177.089 175.328 -0.002 0.000 0.955 119 H CA 0.080 56.125 56.048 -0.004 0.000 1.175 119 H CB 1.072 30.833 29.762 -0.002 0.000 1.433 119 H HN 0.119 nan 8.280 nan 0.000 0.537 120 V N -0.108 119.864 119.914 0.096 0.000 3.359 120 V HA 0.090 4.212 4.120 0.003 0.000 0.245 120 V C 0.585 176.699 176.094 0.033 0.000 1.247 120 V CA 0.278 62.616 62.300 0.063 0.000 1.145 120 V CB 1.195 33.054 31.823 0.060 0.000 0.906 120 V HN -0.083 nan 8.190 nan 0.000 0.464 121 V N 1.144 121.067 119.914 0.014 0.000 2.472 121 V HA 0.591 4.713 4.120 0.003 0.000 0.290 121 V C -0.024 176.060 176.094 -0.018 0.000 1.037 121 V CA -0.006 62.291 62.300 -0.005 0.000 0.908 121 V CB 1.457 33.269 31.823 -0.018 0.000 0.985 121 V HN 0.469 nan 8.190 nan 0.000 0.454 122 T N 5.071 119.611 114.554 -0.023 0.000 2.937 122 T HA 0.588 4.940 4.350 0.003 0.000 0.297 122 T C -0.974 173.703 174.700 -0.039 0.000 0.991 122 T CA -0.585 61.497 62.100 -0.030 0.000 0.990 122 T CB 0.783 69.636 68.868 -0.025 0.000 0.991 122 T HN 0.283 nan 8.240 nan 0.000 0.440 123 I N 5.486 126.031 120.570 -0.042 0.000 2.365 123 I HA 0.448 4.620 4.170 0.003 0.000 0.291 123 I C 0.156 176.250 176.117 -0.038 0.000 1.004 123 I CA -1.177 60.097 61.300 -0.043 0.000 1.311 123 I CB 1.147 39.118 38.000 -0.049 0.000 1.401 123 I HN 0.729 nan 8.210 nan 0.000 0.491 124 I N 5.977 126.526 120.570 -0.035 0.000 2.382 124 I HA 0.233 4.405 4.170 0.003 0.000 0.286 124 I C 0.387 176.498 176.117 -0.010 0.000 1.002 124 I CA -0.703 60.581 61.300 -0.026 0.000 1.135 124 I CB 1.367 39.346 38.000 -0.036 0.000 1.288 124 I HN 0.476 nan 8.210 nan 0.000 0.448 125 K N 5.974 126.370 120.400 -0.007 0.000 2.349 125 K HA 0.607 4.929 4.320 0.003 0.000 0.289 125 K C -0.128 176.485 176.600 0.021 0.000 1.064 125 K CA 0.069 56.359 56.287 0.005 0.000 0.947 125 K CB 0.662 33.161 32.500 -0.001 0.000 1.007 125 K HN 0.900 nan 8.250 nan 0.000 0.478 126 G N 2.988 111.809 108.800 0.036 0.000 2.336 126 G HA2 0.033 3.995 3.960 0.003 0.000 0.300 126 G HA3 0.033 3.995 3.960 0.003 0.000 0.300 126 G C -1.715 173.225 174.900 0.068 0.000 1.375 126 G CA -1.030 44.100 45.100 0.049 0.000 0.885 126 G HN 0.477 nan 8.290 nan 0.000 0.599 127 K N 0.355 120.800 120.400 0.074 0.000 2.249 127 K HA 0.450 4.772 4.320 0.003 0.000 0.280 127 K C 1.517 178.190 176.600 0.123 0.000 1.033 127 K CA -0.651 55.690 56.287 0.089 0.000 0.946 127 K CB 2.164 34.707 32.500 0.072 0.000 1.005 127 K HN 0.235 nan 8.250 nan 0.000 0.469 128 V N 2.484 122.490 119.914 0.154 0.000 2.250 128 V HA -0.288 3.834 4.120 0.003 0.000 0.250 128 V C 1.689 177.910 176.094 0.212 0.000 1.060 128 V CA 1.968 64.411 62.300 0.239 0.000 1.030 128 V CB -0.490 31.478 31.823 0.240 0.000 0.643 128 V HN 0.861 nan 8.190 nan 0.000 0.445 129 E N -0.267 119.984 120.200 0.085 0.000 2.321 129 E HA -0.035 4.317 4.350 0.003 0.000 0.189 129 E C 0.965 177.564 176.600 -0.001 0.000 1.125 129 E CA 0.367 56.747 56.400 -0.033 0.000 1.005 129 E CB 0.259 29.866 29.700 -0.155 0.000 1.140 129 E HN 0.732 nan 8.360 nan 0.000 0.457 130 E N -0.058 120.186 120.200 0.072 0.000 2.603 130 E HA 0.043 4.395 4.350 0.003 0.000 0.218 130 E C 0.363 177.022 176.600 0.099 0.000 0.878 130 E CA 0.024 56.462 56.400 0.063 0.000 1.348 130 E CB 1.451 31.180 29.700 0.049 0.000 1.318 130 E HN 0.196 nan 8.360 nan 0.000 0.673 131 V N 0.023 120.031 119.914 0.158 0.000 2.834 131 V HA 0.342 4.464 4.120 0.003 0.000 0.301 131 V C -0.122 176.093 176.094 0.202 0.000 1.066 131 V CA -0.518 61.872 62.300 0.151 0.000 1.052 131 V CB 1.618 33.515 31.823 0.124 0.000 1.021 131 V HN 0.057 nan 8.190 nan 0.000 0.480 132 E N 3.857 124.129 120.200 0.121 0.000 2.046 132 E HA 0.328 4.680 4.350 0.003 0.000 0.279 132 E C -0.727 175.898 176.600 0.042 0.000 0.989 132 E CA -0.579 55.892 56.400 0.119 0.000 0.798 132 E CB 1.194 30.938 29.700 0.073 0.000 1.086 132 E HN 0.803 nan 8.360 nan 0.000 0.399 133 L N 6.297 127.523 121.223 0.006 0.000 2.455 133 L HA 0.076 4.418 4.340 0.003 0.000 0.272 133 L C -1.453 175.343 176.870 -0.124 0.000 1.174 133 L CA -1.235 53.472 54.840 -0.222 0.000 0.869 133 L CB 0.806 42.475 42.059 -0.650 0.000 1.130 133 L HN 0.521 nan 8.230 nan 0.000 0.474 134 P HA -0.130 nan 4.420 nan 0.000 0.218 134 P C -0.050 177.213 177.300 -0.062 0.000 1.146 134 P CA 0.901 63.959 63.100 -0.069 0.000 0.813 134 P CB 0.007 31.666 31.700 -0.067 0.000 0.778 135 V N -4.670 115.182 119.914 -0.103 0.000 3.019 135 V HA 0.394 4.516 4.120 0.003 0.000 0.317 135 V C 1.324 177.391 176.094 -0.045 0.000 1.094 135 V CA -0.837 61.424 62.300 -0.066 0.000 1.000 135 V CB 1.908 33.689 31.823 -0.070 0.000 1.060 135 V HN -0.247 nan 8.190 nan 0.000 0.443 136 E N 0.143 120.356 120.200 0.021 0.000 2.028 136 E HA 0.063 4.415 4.350 0.003 0.000 0.190 136 E C 0.318 177.014 176.600 0.161 0.000 0.984 136 E CA 0.946 57.404 56.400 0.097 0.000 0.800 136 E CB 0.279 30.025 29.700 0.078 0.000 0.758 136 E HN 0.603 nan 8.360 nan 0.000 0.448 137 K N -0.643 119.816 120.400 0.098 0.000 2.378 137 K HA 0.538 4.860 4.320 0.003 0.000 0.244 137 K C -1.222 175.418 176.600 0.065 0.000 1.039 137 K CA -1.005 55.359 56.287 0.129 0.000 0.863 137 K CB 2.039 34.602 32.500 0.105 0.000 1.326 137 K HN -0.109 nan 8.250 nan 0.000 0.460 138 V N 1.011 120.981 119.914 0.093 0.000 2.971 138 V HA 0.229 4.351 4.120 0.003 0.000 0.309 138 V C -0.218 175.916 176.094 0.067 0.000 1.130 138 V CA -0.491 61.843 62.300 0.056 0.000 0.964 138 V CB 2.299 34.155 31.823 0.055 0.000 1.029 138 V HN 0.677 nan 8.190 nan 0.000 0.427 139 D N 2.411 122.832 120.400 0.036 0.000 2.216 139 D HA 0.253 4.895 4.640 0.003 0.000 0.208 139 D C 0.150 176.463 176.300 0.022 0.000 0.960 139 D CA 1.299 55.311 54.000 0.021 0.000 0.861 139 D CB 0.868 41.658 40.800 -0.015 0.000 0.985 139 D HN 0.368 nan 8.370 nan 0.000 0.493 140 I N 0.959 121.537 120.570 0.013 0.000 2.619 140 I HA 0.309 4.481 4.170 0.003 0.000 0.292 140 I C -0.801 175.377 176.117 0.102 0.000 1.100 140 I CA -0.640 60.675 61.300 0.025 0.000 1.043 140 I CB 3.070 40.954 38.000 -0.194 0.000 1.239 140 I HN -0.326 nan 8.210 nan 0.000 0.420 141 I N 6.545 127.227 120.570 0.187 0.000 2.406 141 I HA 0.486 4.658 4.170 0.003 0.000 0.290 141 I C -0.418 175.881 176.117 0.304 0.000 0.999 141 I CA -0.734 60.695 61.300 0.215 0.000 1.124 141 I CB 1.725 39.850 38.000 0.208 0.000 1.289 141 I HN 0.416 nan 8.210 nan 0.000 0.441 142 I N 2.494 123.242 120.570 0.297 0.000 2.474 142 I HA 0.766 4.938 4.170 0.003 0.000 0.294 142 I C -0.517 175.821 176.117 0.370 0.000 1.005 142 I CA -0.360 61.185 61.300 0.408 0.000 1.113 142 I CB 2.053 40.270 38.000 0.362 0.000 1.289 142 I HN 0.489 nan 8.210 nan 0.000 0.436 143 S N 3.335 119.329 115.700 0.491 0.000 2.562 143 S HA 0.269 4.741 4.470 0.003 0.000 0.274 143 S C -1.109 173.783 174.600 0.486 0.000 1.160 143 S CA -0.481 57.978 58.200 0.431 0.000 0.933 143 S CB 1.596 65.059 63.200 0.438 0.000 1.100 143 S HN 0.810 nan 8.310 nan 0.000 0.468 144 E N 5.335 125.685 120.200 0.249 0.000 1.936 144 E HA 0.288 4.640 4.350 0.003 0.000 0.267 144 E C 0.766 177.517 176.600 0.251 0.000 1.076 144 E CA -0.516 55.986 56.400 0.170 0.000 0.870 144 E CB -0.213 29.462 29.700 -0.042 0.000 1.093 144 E HN 0.759 nan 8.360 nan 0.000 0.411 145 W N 3.364 124.765 121.300 0.168 0.000 2.866 145 W HA 0.218 4.879 4.660 0.002 0.000 0.258 145 W C -0.295 176.210 176.519 -0.024 0.000 1.183 145 W CA -0.580 56.801 57.345 0.060 0.000 1.451 145 W CB -0.541 28.922 29.460 0.006 0.000 0.959 145 W HN 0.217 nan 8.180 nan 0.000 0.622 146 M N 2.819 122.067 119.600 -0.587 0.000 2.199 146 M HA 0.198 4.680 4.480 0.003 0.000 0.346 146 M C 0.692 176.781 176.300 -0.353 0.000 1.120 146 M CA 1.456 56.270 55.300 -0.810 0.000 0.932 146 M CB -0.253 31.514 32.600 -1.388 0.000 1.724 146 M HN 0.098 nan 8.290 nan 0.000 0.465 147 G N 1.167 109.742 108.800 -0.375 0.000 3.016 147 G HA2 0.621 4.583 3.960 0.003 0.000 0.270 147 G HA3 0.621 4.583 3.960 0.003 0.000 0.270 147 G C -1.498 173.353 174.900 -0.081 0.000 1.352 147 G CA -0.886 44.160 45.100 -0.091 0.000 1.060 147 G HN 0.623 nan 8.290 nan 0.000 0.538 148 Y N -1.223 119.328 120.300 0.419 0.000 2.511 148 Y HA 0.240 4.792 4.550 0.004 0.000 0.332 148 Y C 1.509 177.632 175.900 0.372 0.000 1.177 148 Y CA 0.939 59.328 58.100 0.481 0.000 1.422 148 Y CB 0.765 39.539 38.460 0.523 0.000 1.271 148 Y HN 0.610 nan 8.280 nan 0.000 0.550 149 C N 4.047 123.649 119.300 0.503 0.000 4.331 149 C HA -0.300 4.162 4.460 0.003 0.000 0.293 149 C C 1.534 176.644 174.990 0.200 0.000 1.436 149 C CA 0.661 59.928 59.018 0.416 0.000 1.993 149 C CB -2.469 25.552 27.740 0.470 0.000 1.266 149 C HN 1.090 nan 8.230 nan 0.000 0.795 150 L N -3.259 117.837 121.223 -0.211 0.000 3.159 150 L HA -0.313 4.029 4.340 0.003 0.000 0.370 150 L C 1.114 177.634 176.870 -0.584 0.000 1.458 150 L CA 3.409 57.694 54.840 -0.924 0.000 3.093 150 L CB -1.557 39.826 42.059 -1.127 0.000 1.152 150 L HN 0.456 nan 8.230 nan 0.000 0.779 151 F N -1.925 118.081 119.950 0.092 0.000 2.749 151 F HA 0.246 4.775 4.527 0.003 0.000 0.300 151 F C 0.793 176.727 175.800 0.222 0.000 1.103 151 F CA 0.080 58.170 58.000 0.150 0.000 1.342 151 F CB -0.025 39.073 39.000 0.163 0.000 1.098 151 F HN 0.178 nan 8.300 nan 0.000 0.586 152 Y N 2.366 122.851 120.300 0.309 0.000 2.480 152 Y HA 0.181 4.733 4.550 0.003 0.000 0.341 152 Y C 1.009 177.062 175.900 0.255 0.000 1.031 152 Y CA -0.713 57.568 58.100 0.301 0.000 1.295 152 Y CB -0.288 38.399 38.460 0.379 0.000 1.162 152 Y HN 0.311 nan 8.280 nan 0.000 0.523 153 E N 1.557 121.561 120.200 -0.326 0.000 3.496 153 E HA -0.260 4.092 4.350 0.003 0.000 0.300 153 E C 0.253 176.829 176.600 -0.040 0.000 0.877 153 E CA 0.803 57.032 56.400 -0.285 0.000 1.050 153 E CB -1.084 28.369 29.700 -0.411 0.000 1.532 153 E HN 0.729 nan 8.360 nan 0.000 0.447 154 S N -0.807 114.928 115.700 0.057 0.000 2.598 154 S HA 0.209 4.681 4.470 0.003 0.000 0.256 154 S C 0.872 175.544 174.600 0.121 0.000 1.350 154 S CA 0.020 58.298 58.200 0.129 0.000 0.984 154 S CB 0.757 64.076 63.200 0.197 0.000 0.930 154 S HN 0.280 nan 8.310 nan 0.000 0.577 155 M N 0.878 120.584 119.600 0.176 0.000 2.496 155 M HA 0.236 4.718 4.480 0.003 0.000 0.330 155 M C 0.828 177.126 176.300 -0.004 0.000 1.133 155 M CA -0.204 55.161 55.300 0.108 0.000 0.964 155 M CB 0.246 32.943 32.600 0.162 0.000 1.401 155 M HN 0.691 nan 8.290 nan 0.000 0.520 156 L N 1.372 122.547 121.223 -0.079 0.000 2.127 156 L HA -0.186 4.156 4.340 0.003 0.000 0.211 156 L C 1.705 178.379 176.870 -0.326 0.000 1.089 156 L CA 2.026 56.617 54.840 -0.415 0.000 0.757 156 L CB -0.600 41.203 42.059 -0.426 0.000 0.899 156 L HN 0.304 nan 8.230 nan 0.000 0.434 157 N N -1.003 117.570 118.700 -0.213 0.000 2.080 157 N HA -0.138 4.604 4.740 0.003 0.000 0.189 157 N C 1.738 177.006 175.510 -0.403 0.000 1.036 157 N CA 2.021 54.888 53.050 -0.304 0.000 0.846 157 N CB -0.730 37.637 38.487 -0.200 0.000 1.015 157 N HN 0.351 nan 8.380 nan 0.000 0.423 158 T N 0.819 115.270 114.554 -0.170 0.000 2.720 158 T HA -0.075 4.277 4.350 0.003 0.000 0.268 158 T C 2.083 176.763 174.700 -0.035 0.000 1.037 158 T CA 0.991 63.079 62.100 -0.021 0.000 1.144 158 T CB -0.423 68.485 68.868 0.067 0.000 0.864 158 T HN -0.018 nan 8.240 nan 0.000 0.444 159 V N 1.390 121.243 119.914 -0.101 0.000 2.427 159 V HA -0.084 4.038 4.120 0.003 0.000 0.248 159 V C 2.469 178.476 176.094 -0.145 0.000 1.051 159 V CA 1.237 63.475 62.300 -0.104 0.000 1.048 159 V CB -0.651 31.023 31.823 -0.248 0.000 0.666 159 V HN 0.456 nan 8.190 nan 0.000 0.456 160 L N -0.824 120.248 121.223 -0.250 0.000 2.046 160 L HA -0.210 4.132 4.340 0.003 0.000 0.208 160 L C 2.490 179.282 176.870 -0.130 0.000 1.077 160 L CA 1.974 56.674 54.840 -0.234 0.000 0.747 160 L CB -0.754 41.117 42.059 -0.315 0.000 0.896 160 L HN 0.463 nan 8.230 nan 0.000 0.432 161 H N -0.769 118.240 119.070 -0.101 0.000 2.293 161 H HA -0.131 4.427 4.556 0.003 0.000 0.300 161 H C 2.348 177.567 175.328 -0.181 0.000 1.082 161 H CA 0.963 56.929 56.048 -0.136 0.000 1.308 161 H CB 0.030 29.718 29.762 -0.123 0.000 1.375 161 H HN 0.378 nan 8.280 nan 0.000 0.495 162 A N 1.294 124.146 122.820 0.054 0.000 1.908 162 A HA -0.244 4.078 4.320 0.003 0.000 0.218 162 A C 2.263 179.919 177.584 0.120 0.000 1.181 162 A CA 1.786 53.893 52.037 0.117 0.000 0.627 162 A CB -0.604 18.599 19.000 0.338 0.000 0.818 162 A HN 0.367 nan 8.150 nan 0.000 0.445 163 R N -0.508 120.036 120.500 0.072 0.000 2.081 163 R HA -0.174 4.168 4.340 0.003 0.000 0.235 163 R C 1.349 177.669 176.300 0.033 0.000 1.131 163 R CA 1.916 58.060 56.100 0.073 0.000 0.960 163 R CB -0.426 29.889 30.300 0.025 0.000 0.856 163 R HN 0.421 nan 8.270 nan 0.000 0.436 164 D N 0.306 120.691 120.400 -0.025 0.000 2.144 164 D HA -0.155 4.487 4.640 0.003 0.000 0.200 164 D C 1.660 177.886 176.300 -0.123 0.000 0.978 164 D CA 1.284 55.252 54.000 -0.053 0.000 0.833 164 D CB -0.018 40.754 40.800 -0.047 0.000 0.961 164 D HN 0.290 nan 8.370 nan 0.000 0.470 165 K N -1.178 119.055 120.400 -0.278 0.000 2.361 165 K HA -0.028 4.294 4.320 0.003 0.000 0.196 165 K C 0.684 176.986 176.600 -0.497 0.000 1.039 165 K CA 0.483 56.438 56.287 -0.554 0.000 1.001 165 K CB 0.361 32.219 32.500 -1.069 0.000 0.795 165 K HN 0.122 nan 8.250 nan 0.000 0.495 166 W N 0.064 121.385 121.300 0.036 0.000 1.857 166 W HA 0.214 4.876 4.660 0.002 0.000 0.244 166 W C -0.459 176.085 176.519 0.040 0.000 0.859 166 W CA -0.768 56.598 57.345 0.035 0.000 1.112 166 W CB -0.181 29.302 29.460 0.037 0.000 0.967 166 W HN -0.081 nan 8.180 nan 0.000 0.524 167 L N 2.473 123.841 121.223 0.243 0.000 2.410 167 L HA 0.547 4.889 4.340 0.003 0.000 0.273 167 L C 0.619 177.567 176.870 0.131 0.000 1.152 167 L CA 0.083 55.031 54.840 0.180 0.000 0.855 167 L CB 0.512 42.668 42.059 0.161 0.000 1.129 167 L HN -0.022 nan 8.230 nan 0.000 0.463 168 A N 7.354 130.241 122.820 0.112 0.000 2.332 168 A HA 0.599 4.921 4.320 0.003 0.000 0.258 168 A C -2.315 175.306 177.584 0.060 0.000 1.087 168 A CA -1.206 50.877 52.037 0.078 0.000 0.802 168 A CB -0.593 18.445 19.000 0.063 0.000 1.042 168 A HN 0.681 nan 8.150 nan 0.000 0.489 169 P HA 0.155 nan 4.420 nan 0.000 0.268 169 P C -0.758 176.547 177.300 0.009 0.000 1.204 169 P CA 0.398 63.510 63.100 0.021 0.000 0.768 169 P CB 0.509 32.217 31.700 0.012 0.000 0.842 170 D N -0.557 119.833 120.400 -0.016 0.000 3.070 170 D HA -0.114 4.528 4.640 0.003 0.000 0.210 170 D C 0.825 177.117 176.300 -0.013 0.000 1.103 170 D CA 1.557 55.532 54.000 -0.041 0.000 0.980 170 D CB -1.764 39.021 40.800 -0.026 0.000 1.100 170 D HN 0.626 nan 8.370 nan 0.000 0.423 171 G N 0.098 108.919 108.800 0.035 0.000 2.527 171 G HA2 0.480 4.442 3.960 0.003 0.000 0.248 171 G HA3 0.480 4.442 3.960 0.003 0.000 0.248 171 G C 0.524 175.529 174.900 0.175 0.000 1.231 171 G CA -0.455 44.699 45.100 0.091 0.000 0.838 171 G HN 0.178 nan 8.290 nan 0.000 0.570 172 L N 0.545 121.898 121.223 0.218 0.000 2.375 172 L HA 0.594 4.936 4.340 0.003 0.000 0.268 172 L C 0.053 177.183 176.870 0.434 0.000 1.058 172 L CA -0.791 54.279 54.840 0.383 0.000 0.803 172 L CB 1.461 43.746 42.059 0.377 0.000 1.212 172 L HN 0.261 nan 8.230 nan 0.000 0.451 173 I N 0.906 121.736 120.570 0.434 0.000 2.499 173 I HA 0.346 4.518 4.170 0.003 0.000 0.288 173 I C -1.278 175.043 176.117 0.341 0.000 1.048 173 I CA -0.185 61.280 61.300 0.275 0.000 1.062 173 I CB 2.163 40.107 38.000 -0.094 0.000 1.238 173 I HN 0.385 nan 8.210 nan 0.000 0.426 174 F N 7.259 127.363 119.950 0.256 0.000 2.403 174 F HA 0.418 4.946 4.527 0.001 0.000 0.355 174 F C -2.170 173.880 175.800 0.417 0.000 1.119 174 F CA -1.945 56.304 58.000 0.415 0.000 1.007 174 F CB 1.942 41.281 39.000 0.565 0.000 1.194 174 F HN 0.194 nan 8.300 nan 0.000 0.443 175 P HA 0.210 nan 4.420 nan 0.000 0.281 175 P C -0.688 176.482 177.300 -0.217 0.000 1.264 175 P CA -0.424 62.336 63.100 -0.566 0.000 0.824 175 P CB 1.631 32.437 31.700 -1.491 0.000 1.092 176 D N -1.241 118.971 120.400 -0.313 0.000 2.433 176 D HA 0.132 4.774 4.640 0.003 0.000 0.211 176 D C 0.474 176.640 176.300 -0.224 0.000 1.114 176 D CA 0.094 53.906 54.000 -0.314 0.000 0.837 176 D CB 0.537 41.085 40.800 -0.421 0.000 0.984 176 D HN 0.226 nan 8.370 nan 0.000 0.505 177 R N 0.221 120.600 120.500 -0.202 0.000 2.604 177 R HA 0.720 5.062 4.340 0.003 0.000 0.281 177 R C -1.905 174.293 176.300 -0.169 0.000 1.020 177 R CA -0.666 55.346 56.100 -0.145 0.000 0.899 177 R CB 2.095 32.319 30.300 -0.126 0.000 1.205 177 R HN 0.057 nan 8.270 nan 0.000 0.450 178 A N 1.705 124.460 122.820 -0.109 0.000 2.486 178 A HA 0.659 4.981 4.320 0.003 0.000 0.300 178 A C -1.100 176.406 177.584 -0.130 0.000 1.048 178 A CA -0.655 51.287 52.037 -0.157 0.000 0.696 178 A CB 1.952 20.869 19.000 -0.139 0.000 1.278 178 A HN 0.697 nan 8.150 nan 0.000 0.405 179 T N -0.320 114.167 114.554 -0.113 0.000 2.916 179 T HA 0.637 4.989 4.350 0.003 0.000 0.298 179 T C -1.020 173.597 174.700 -0.138 0.000 1.031 179 T CA -0.557 61.451 62.100 -0.152 0.000 0.993 179 T CB 1.257 70.041 68.868 -0.139 0.000 1.045 179 T HN 0.949 nan 8.240 nan 0.000 0.454 180 L N 2.797 123.860 121.223 -0.266 0.000 2.317 180 L HA 0.774 5.116 4.340 0.003 0.000 0.281 180 L C -1.727 174.871 176.870 -0.454 0.000 1.024 180 L CA -0.720 54.015 54.840 -0.174 0.000 0.810 180 L CB 0.976 43.039 42.059 0.006 0.000 1.240 180 L HN 0.803 nan 8.230 nan 0.000 0.427 181 Y N 2.875 122.958 120.300 -0.361 0.000 2.576 181 Y HA 0.739 5.291 4.550 0.003 0.000 0.346 181 Y C -0.591 175.028 175.900 -0.468 0.000 1.018 181 Y CA -0.800 57.014 58.100 -0.477 0.000 1.050 181 Y CB 2.200 40.183 38.460 -0.794 0.000 1.280 181 Y HN 0.388 nan 8.280 nan 0.000 0.474 182 V N 0.821 120.635 119.914 -0.167 0.000 2.823 182 V HA 0.836 4.958 4.120 0.003 0.000 0.312 182 V C -0.911 175.108 176.094 -0.125 0.000 1.072 182 V CA -0.139 62.025 62.300 -0.228 0.000 0.937 182 V CB 2.195 33.733 31.823 -0.475 0.000 1.013 182 V HN 0.899 nan 8.190 nan 0.000 0.430 183 T N 3.765 118.273 114.554 -0.076 0.000 2.792 183 T HA 0.802 5.154 4.350 0.003 0.000 0.303 183 T C -1.188 173.505 174.700 -0.013 0.000 1.310 183 T CA 0.185 62.285 62.100 -0.000 0.000 1.007 183 T CB 1.687 70.617 68.868 0.104 0.000 1.335 183 T HN 1.408 nan 8.240 nan 0.000 0.504 184 A N 2.192 125.017 122.820 0.010 0.000 2.337 184 A HA 0.895 5.217 4.320 0.003 0.000 0.329 184 A C -0.452 177.152 177.584 0.034 0.000 1.146 184 A CA -0.791 51.256 52.037 0.017 0.000 0.800 184 A CB 0.290 19.294 19.000 0.006 0.000 1.220 184 A HN 0.991 nan 8.150 nan 0.000 0.472 185 I N -1.353 119.252 120.570 0.059 0.000 3.042 185 I HA 0.688 4.860 4.170 0.003 0.000 0.310 185 I C -0.309 175.894 176.117 0.144 0.000 1.117 185 I CA -0.832 60.517 61.300 0.082 0.000 1.003 185 I CB 2.050 40.096 38.000 0.077 0.000 1.228 185 I HN 0.597 nan 8.210 nan 0.000 0.443 186 E N 2.790 123.085 120.200 0.159 0.000 2.197 186 E HA 0.246 4.598 4.350 0.003 0.000 0.281 186 E C -1.515 175.243 176.600 0.264 0.000 0.995 186 E CA -0.051 56.507 56.400 0.264 0.000 0.808 186 E CB 1.500 31.310 29.700 0.183 0.000 1.093 186 E HN 0.773 nan 8.360 nan 0.000 0.394 187 D N 3.994 124.601 120.400 0.345 0.000 3.220 187 D HA 0.141 4.783 4.640 0.003 0.000 0.309 187 D C 0.749 176.885 176.300 -0.274 0.000 1.276 187 D CA -0.252 53.810 54.000 0.104 0.000 0.736 187 D CB 0.143 41.104 40.800 0.268 0.000 1.304 187 D HN 0.517 nan 8.370 nan 0.000 0.582 188 R N 0.187 120.456 120.500 -0.385 0.000 2.070 188 R HA -0.170 4.172 4.340 0.003 0.000 0.232 188 R C 2.398 178.566 176.300 -0.220 0.000 1.138 188 R CA 2.917 58.719 56.100 -0.495 0.000 0.936 188 R CB -0.228 29.924 30.300 -0.247 0.000 0.839 188 R HN 0.266 nan 8.270 nan 0.000 0.429 189 Q N -0.277 119.474 119.800 -0.082 0.000 2.014 189 Q HA -0.258 4.084 4.340 0.003 0.000 0.207 189 Q C 2.079 178.126 176.000 0.078 0.000 0.993 189 Q CA 2.061 57.858 55.803 -0.009 0.000 0.850 189 Q CB -1.470 27.270 28.738 0.003 0.000 0.916 189 Q HN 0.667 nan 8.270 nan 0.000 0.417 190 Y N 0.944 121.233 120.300 -0.019 0.000 2.421 190 Y HA -0.019 4.533 4.550 0.003 0.000 0.292 190 Y C 2.342 178.273 175.900 0.052 0.000 1.136 190 Y CA 1.574 59.712 58.100 0.064 0.000 1.255 190 Y CB 0.208 38.733 38.460 0.109 0.000 0.991 190 Y HN 0.237 nan 8.280 nan 0.000 0.552 191 K N 0.330 120.687 120.400 -0.071 0.000 2.057 191 K HA -0.152 4.170 4.320 0.003 0.000 0.206 191 K C 1.476 177.920 176.600 -0.259 0.000 1.050 191 K CA 1.570 57.632 56.287 -0.376 0.000 0.935 191 K CB -0.313 32.009 32.500 -0.297 0.000 0.715 191 K HN 0.345 nan 8.250 nan 0.000 0.439 192 D N -0.310 120.027 120.400 -0.105 0.000 2.097 192 D HA -0.192 4.450 4.640 0.003 0.000 0.195 192 D C 1.771 178.119 176.300 0.079 0.000 0.989 192 D CA 0.972 54.988 54.000 0.027 0.000 0.827 192 D CB -0.355 40.467 40.800 0.037 0.000 0.966 192 D HN 0.196 nan 8.370 nan 0.000 0.456 193 Y N 1.191 121.412 120.300 -0.131 0.000 2.403 193 Y HA -0.155 4.397 4.550 0.003 0.000 0.291 193 Y C 1.866 177.548 175.900 -0.363 0.000 1.143 193 Y CA 1.225 59.199 58.100 -0.210 0.000 1.257 193 Y CB 0.286 38.644 38.460 -0.170 0.000 0.984 193 Y HN -0.207 nan 8.280 nan 0.000 0.550 194 K N -0.985 119.190 120.400 -0.374 0.000 2.313 194 K HA 0.153 4.475 4.320 0.003 0.000 0.197 194 K C 1.822 178.381 176.600 -0.069 0.000 1.061 194 K CA 0.734 56.795 56.287 -0.378 0.000 0.980 194 K CB 0.317 32.542 32.500 -0.458 0.000 0.888 194 K HN 0.388 nan 8.250 nan 0.000 0.502 195 I N -0.735 119.823 120.570 -0.020 0.000 3.570 195 I HA -0.063 4.109 4.170 0.003 0.000 0.270 195 I C 2.044 178.319 176.117 0.264 0.000 1.162 195 I CA 0.176 61.583 61.300 0.178 0.000 1.413 195 I CB 0.239 38.257 38.000 0.029 0.000 1.437 195 I HN 0.159 nan 8.210 nan 0.000 0.457 196 H N -0.226 118.899 119.070 0.092 0.000 2.561 196 H HA -0.239 4.319 4.556 0.003 0.000 0.278 196 H C 1.703 177.097 175.328 0.110 0.000 1.014 196 H CA 1.184 57.287 56.048 0.091 0.000 1.211 196 H CB 0.007 29.793 29.762 0.041 0.000 1.365 196 H HN 0.615 nan 8.280 nan 0.000 0.594 197 W N 0.013 121.243 121.300 -0.117 0.000 2.584 197 W HA -0.057 4.605 4.660 0.004 0.000 0.264 197 W C 1.104 177.455 176.519 -0.280 0.000 1.264 197 W CA 0.281 57.471 57.345 -0.259 0.000 1.306 197 W CB -0.554 28.667 29.460 -0.398 0.000 1.110 197 W HN 0.133 nan 8.180 nan 0.000 0.606 198 W N 1.299 122.577 121.300 -0.036 0.000 2.584 198 W HA -0.032 4.630 4.660 0.003 0.000 0.264 198 W C 2.081 178.440 176.519 -0.266 0.000 1.264 198 W CA 1.212 58.458 57.345 -0.165 0.000 1.306 198 W CB -0.277 29.199 29.460 0.026 0.000 1.110 198 W HN 0.031 nan 8.180 nan 0.000 0.606 199 E N -0.020 120.135 120.200 -0.075 0.000 2.512 199 E HA -0.071 4.281 4.350 0.003 0.000 0.195 199 E C 0.212 176.705 176.600 -0.178 0.000 1.083 199 E CA 0.393 56.728 56.400 -0.108 0.000 0.873 199 E CB -0.291 29.321 29.700 -0.147 0.000 0.897 199 E HN 0.037 nan 8.360 nan 0.000 0.514 200 N N 0.748 119.272 118.700 -0.294 0.000 2.932 200 N HA 0.058 4.800 4.740 0.003 0.000 0.242 200 N C -1.999 173.224 175.510 -0.479 0.000 1.351 200 N CA -0.242 52.625 53.050 -0.304 0.000 0.785 200 N CB 1.565 39.885 38.487 -0.278 0.000 1.501 200 N HN -0.103 nan 8.380 nan 0.000 0.584 201 V N 4.831 124.529 119.914 -0.360 0.000 2.313 201 V HA 0.372 4.494 4.120 0.003 0.000 0.278 201 V C -0.171 175.916 176.094 -0.012 0.000 1.017 201 V CA -0.407 61.645 62.300 -0.413 0.000 0.823 201 V CB -0.285 31.344 31.823 -0.323 0.000 1.010 201 V HN 0.631 nan 8.190 nan 0.000 0.443 202 Y N 3.631 123.827 120.300 -0.174 0.000 3.389 202 Y HA -0.234 4.318 4.550 0.003 0.000 0.213 202 Y C 1.646 177.366 175.900 -0.299 0.000 1.272 202 Y CA 1.222 59.248 58.100 -0.123 0.000 1.444 202 Y CB -1.515 36.958 38.460 0.021 0.000 1.445 202 Y HN 1.048 nan 8.280 nan 0.000 0.583 203 G N -2.235 106.408 108.800 -0.262 0.000 2.225 203 G HA2 -0.327 3.635 3.960 0.003 0.000 0.254 203 G HA3 -0.327 3.635 3.960 0.003 0.000 0.254 203 G C 0.074 174.696 174.900 -0.464 0.000 0.988 203 G CA 0.056 44.907 45.100 -0.414 0.000 0.625 203 G HN 0.431 nan 8.290 nan 0.000 0.527 204 F N 1.150 121.079 119.950 -0.035 0.000 2.397 204 F HA 0.576 5.105 4.527 0.003 0.000 0.331 204 F C 0.429 176.196 175.800 -0.055 0.000 1.090 204 F CA -0.745 57.237 58.000 -0.030 0.000 1.065 204 F CB 1.237 40.237 39.000 0.000 0.000 1.184 204 F HN -0.022 nan 8.300 nan 0.000 0.499 205 D N 2.930 123.424 120.400 0.157 0.000 2.339 205 D HA 0.229 4.871 4.640 0.003 0.000 0.241 205 D C -0.167 176.178 176.300 0.075 0.000 1.183 205 D CA -0.010 54.028 54.000 0.065 0.000 0.859 205 D CB 0.529 41.352 40.800 0.038 0.000 1.067 205 D HN 0.420 nan 8.370 nan 0.000 0.484 206 M N 2.764 122.412 119.600 0.080 0.000 2.869 206 M HA 0.096 4.578 4.480 0.003 0.000 0.338 206 M C 1.246 177.578 176.300 0.053 0.000 1.227 206 M CA -0.323 55.040 55.300 0.105 0.000 0.946 206 M CB 0.545 33.320 32.600 0.292 0.000 1.299 206 M HN 0.204 nan 8.290 nan 0.000 0.518 207 S N 0.779 116.492 115.700 0.022 0.000 2.419 207 S HA -0.144 4.328 4.470 0.003 0.000 0.235 207 S C 1.894 176.464 174.600 -0.050 0.000 1.019 207 S CA 1.486 59.687 58.200 0.002 0.000 0.982 207 S CB -0.387 62.815 63.200 0.003 0.000 0.789 207 S HN 0.758 nan 8.310 nan 0.000 0.490 208 C N 1.045 120.302 119.300 -0.071 0.000 2.411 208 C HA 0.001 4.463 4.460 0.003 0.000 0.279 208 C C 2.207 177.091 174.990 -0.178 0.000 1.288 208 C CA 0.017 58.974 59.018 -0.101 0.000 1.764 208 C CB -1.611 26.075 27.740 -0.089 0.000 1.974 208 C HN 0.515 nan 8.230 nan 0.000 0.498 209 I N 0.597 120.985 120.570 -0.304 0.000 2.617 209 I HA -0.096 4.076 4.170 0.003 0.000 0.256 209 I C 2.695 178.516 176.117 -0.493 0.000 1.167 209 I CA 0.944 61.919 61.300 -0.542 0.000 1.469 209 I CB -0.431 36.897 38.000 -1.121 0.000 1.098 209 I HN 0.285 nan 8.210 nan 0.000 0.436 210 K N 0.937 121.158 120.400 -0.298 0.000 2.001 210 K HA -0.282 4.040 4.320 0.003 0.000 0.223 210 K C 1.545 178.101 176.600 -0.074 0.000 1.055 210 K CA 2.229 58.456 56.287 -0.099 0.000 0.965 210 K CB -0.367 32.145 32.500 0.021 0.000 0.730 210 K HN 0.180 nan 8.250 nan 0.000 0.449 211 D N 0.126 120.488 120.400 -0.063 0.000 2.354 211 D HA -0.103 4.539 4.640 0.003 0.000 0.216 211 D C 1.615 177.880 176.300 -0.058 0.000 0.970 211 D CA 0.417 54.392 54.000 -0.042 0.000 0.905 211 D CB 0.149 40.925 40.800 -0.039 0.000 0.903 211 D HN -0.006 nan 8.370 nan 0.000 0.508 212 V N 0.116 119.969 119.914 -0.103 0.000 2.426 212 V HA -0.032 4.090 4.120 0.003 0.000 0.242 212 V C 2.359 178.423 176.094 -0.049 0.000 1.036 212 V CA 1.269 63.513 62.300 -0.093 0.000 1.044 212 V CB -0.367 31.366 31.823 -0.149 0.000 0.688 212 V HN 0.171 nan 8.190 nan 0.000 0.462 213 A N 0.091 122.871 122.820 -0.066 0.000 1.986 213 A HA -0.215 4.107 4.320 0.003 0.000 0.220 213 A C 2.115 179.760 177.584 0.100 0.000 1.171 213 A CA 1.916 53.972 52.037 0.032 0.000 0.640 213 A CB -0.618 18.440 19.000 0.096 0.000 0.811 213 A HN 0.537 nan 8.150 nan 0.000 0.451 214 I N -0.960 119.666 120.570 0.093 0.000 2.226 214 I HA -0.225 3.947 4.170 0.003 0.000 0.245 214 I C 1.947 178.191 176.117 0.212 0.000 1.100 214 I CA 1.371 62.777 61.300 0.177 0.000 1.374 214 I CB -0.218 37.853 38.000 0.119 0.000 1.057 214 I HN 0.081 nan 8.210 nan 0.000 0.413 215 K N 1.081 121.527 120.400 0.076 0.000 2.585 215 K HA -0.083 4.239 4.320 0.003 0.000 0.194 215 K C 0.510 177.256 176.600 0.243 0.000 1.037 215 K CA 0.446 56.763 56.287 0.050 0.000 0.964 215 K CB -0.453 32.034 32.500 -0.021 0.000 0.787 215 K HN 0.356 nan 8.250 nan 0.000 0.488 216 E N 1.046 121.374 120.200 0.213 0.000 2.114 216 E HA 0.186 4.538 4.350 0.003 0.000 0.266 216 E C -2.507 174.119 176.600 0.044 0.000 0.896 216 E CA -2.749 53.734 56.400 0.137 0.000 0.750 216 E CB 0.934 30.680 29.700 0.076 0.000 1.121 216 E HN -0.136 nan 8.360 nan 0.000 0.413 217 P HA -0.030 nan 4.420 nan 0.000 0.269 217 P C -1.110 175.998 177.300 -0.320 0.000 1.211 217 P CA -0.243 62.546 63.100 -0.519 0.000 0.781 217 P CB 0.441 31.610 31.700 -0.885 0.000 0.877 218 L N 2.085 123.096 121.223 -0.353 0.000 2.346 218 L HA 0.364 4.706 4.340 0.003 0.000 0.274 218 L C -0.611 176.155 176.870 -0.174 0.000 1.007 218 L CA -0.489 54.251 54.840 -0.168 0.000 0.818 218 L CB 2.089 44.127 42.059 -0.035 0.000 1.284 218 L HN 0.042 nan 8.230 nan 0.000 0.424 219 V N 4.065 123.909 119.914 -0.116 0.000 2.294 219 V HA 0.515 4.637 4.120 0.003 0.000 0.272 219 V C -0.614 175.458 176.094 -0.036 0.000 1.027 219 V CA -0.508 61.736 62.300 -0.094 0.000 0.823 219 V CB 0.812 32.518 31.823 -0.195 0.000 1.030 219 V HN 0.693 nan 8.190 nan 0.000 0.457 220 D N 2.628 123.019 120.400 -0.015 0.000 2.579 220 D HA 0.443 5.085 4.640 0.003 0.000 0.257 220 D C -0.881 175.419 176.300 0.001 0.000 1.176 220 D CA -0.458 53.538 54.000 -0.007 0.000 0.914 220 D CB 2.882 43.662 40.800 -0.033 0.000 1.431 220 D HN 0.158 nan 8.370 nan 0.000 0.454 221 V N 1.283 121.200 119.914 0.004 0.000 2.461 221 V HA 0.195 4.317 4.120 0.003 0.000 0.275 221 V C 0.167 176.243 176.094 -0.030 0.000 1.047 221 V CA -0.442 61.870 62.300 0.020 0.000 0.955 221 V CB 1.392 33.259 31.823 0.072 0.000 0.988 221 V HN 0.242 nan 8.190 nan 0.000 0.471 222 V N 4.738 124.635 119.914 -0.028 0.000 2.394 222 V HA 0.262 4.384 4.120 0.003 0.000 0.282 222 V C 0.253 176.324 176.094 -0.039 0.000 1.031 222 V CA -0.604 61.674 62.300 -0.036 0.000 0.881 222 V CB 1.717 33.526 31.823 -0.024 0.000 0.982 222 V HN 0.876 nan 8.190 nan 0.000 0.451 223 D N 7.674 128.051 120.400 -0.039 0.000 2.383 223 D HA 0.132 4.774 4.640 0.003 0.000 0.252 223 D C -1.377 174.904 176.300 -0.031 0.000 1.166 223 D CA -1.523 52.455 54.000 -0.036 0.000 0.879 223 D CB 2.158 42.936 40.800 -0.036 0.000 1.164 223 D HN 0.259 nan 8.370 nan 0.000 0.462 224 P HA -0.142 nan 4.420 nan 0.000 0.221 224 P C 0.872 178.158 177.300 -0.024 0.000 1.145 224 P CA 0.972 64.047 63.100 -0.041 0.000 0.795 224 P CB 0.352 32.020 31.700 -0.052 0.000 0.775 225 K N -0.353 120.036 120.400 -0.018 0.000 2.442 225 K HA -0.066 4.256 4.320 0.003 0.000 0.198 225 K C 2.116 178.718 176.600 0.004 0.000 1.042 225 K CA 0.793 57.075 56.287 -0.009 0.000 0.958 225 K CB -0.108 32.387 32.500 -0.009 0.000 0.766 225 K HN 0.289 nan 8.250 nan 0.000 0.474 226 Q N 0.146 119.950 119.800 0.008 0.000 2.424 226 Q HA 0.073 4.416 4.340 0.003 0.000 0.204 226 Q C -0.164 175.855 176.000 0.033 0.000 0.933 226 Q CA 0.089 55.909 55.803 0.029 0.000 0.929 226 Q CB 0.201 28.960 28.738 0.035 0.000 1.037 226 Q HN 0.250 nan 8.270 nan 0.000 0.511 227 L N 1.107 122.339 121.223 0.015 0.000 2.462 227 L HA 0.001 4.343 4.340 0.003 0.000 0.272 227 L C 1.006 177.885 176.870 0.014 0.000 1.166 227 L CA -0.281 54.568 54.840 0.015 0.000 0.880 227 L CB 0.738 42.798 42.059 0.002 0.000 1.142 227 L HN -0.060 nan 8.230 nan 0.000 0.473 228 V N 0.867 120.790 119.914 0.015 0.000 3.263 228 V HA 0.019 4.141 4.120 0.003 0.000 0.248 228 V C 1.063 177.155 176.094 -0.004 0.000 1.145 228 V CA 1.192 63.494 62.300 0.003 0.000 1.107 228 V CB 0.551 32.372 31.823 -0.004 0.000 0.797 228 V HN 0.981 nan 8.190 nan 0.000 0.467 229 T N -1.130 113.425 114.554 0.003 0.000 2.762 229 T HA 0.448 4.800 4.350 0.003 0.000 0.272 229 T C -0.079 174.631 174.700 0.016 0.000 0.982 229 T CA -0.541 61.562 62.100 0.005 0.000 1.013 229 T CB 1.890 70.761 68.868 0.005 0.000 1.309 229 T HN 0.271 nan 8.240 nan 0.000 0.572 230 N N 0.593 119.307 118.700 0.023 0.000 2.531 230 N HA 0.607 5.349 4.740 0.003 0.000 0.301 230 N C -0.658 174.883 175.510 0.053 0.000 1.310 230 N CA -0.719 52.350 53.050 0.032 0.000 0.949 230 N CB -0.026 38.480 38.487 0.032 0.000 1.111 230 N HN 1.061 nan 8.380 nan 0.000 0.565 231 A N -1.808 121.052 122.820 0.067 0.000 2.356 231 A HA 0.622 4.944 4.320 0.003 0.000 0.323 231 A C -0.983 176.688 177.584 0.144 0.000 1.119 231 A CA -0.701 51.395 52.037 0.098 0.000 0.790 231 A CB 0.737 19.796 19.000 0.098 0.000 1.273 231 A HN 0.780 nan 8.150 nan 0.000 0.452 232 C N 2.801 122.202 119.300 0.168 0.000 2.441 232 C HA 0.656 5.118 4.460 0.003 0.000 0.318 232 C C -0.614 174.470 174.990 0.156 0.000 1.222 232 C CA -0.731 58.397 59.018 0.183 0.000 1.474 232 C CB 0.356 28.198 27.740 0.170 0.000 2.125 232 C HN 1.013 nan 8.230 nan 0.000 0.479 233 L N 7.375 128.643 121.223 0.074 0.000 2.410 233 L HA 0.402 4.744 4.340 0.003 0.000 0.273 233 L C 0.696 177.473 176.870 -0.156 0.000 1.144 233 L CA 0.543 55.199 54.840 -0.306 0.000 0.863 233 L CB 0.612 42.490 42.059 -0.302 0.000 1.140 233 L HN 0.745 nan 8.230 nan 0.000 0.463 234 I N 0.720 121.175 120.570 -0.192 0.000 4.240 234 I HA 0.507 4.679 4.170 0.003 0.000 0.331 234 I C -0.125 175.975 176.117 -0.027 0.000 1.381 234 I CA -0.366 60.925 61.300 -0.015 0.000 1.136 234 I CB 0.175 38.217 38.000 0.069 0.000 1.137 234 I HN 0.516 nan 8.210 nan 0.000 0.411 235 K N 1.560 121.856 120.400 -0.172 0.000 2.580 235 K HA 0.399 4.722 4.320 0.003 0.000 0.258 235 K C -1.709 174.755 176.600 -0.227 0.000 0.936 235 K CA -0.201 55.945 56.287 -0.235 0.000 0.852 235 K CB 1.844 34.209 32.500 -0.224 0.000 1.329 235 K HN 0.199 nan 8.250 nan 0.000 0.430 236 E N 2.553 122.628 120.200 -0.208 0.000 2.222 236 E HA 0.542 4.894 4.350 0.003 0.000 0.267 236 E C -1.154 175.371 176.600 -0.125 0.000 0.884 236 E CA -1.087 55.220 56.400 -0.155 0.000 0.764 236 E CB 2.137 31.760 29.700 -0.128 0.000 1.169 236 E HN 0.317 nan 8.360 nan 0.000 0.413 237 V N 3.501 123.361 119.914 -0.090 0.000 2.443 237 V HA 0.142 4.264 4.120 0.003 0.000 0.293 237 V C -0.569 175.479 176.094 -0.076 0.000 1.021 237 V CA -0.849 61.409 62.300 -0.070 0.000 0.848 237 V CB 1.722 33.534 31.823 -0.018 0.000 0.998 237 V HN 0.588 nan 8.190 nan 0.000 0.424 238 D N 4.234 124.586 120.400 -0.080 0.000 2.373 238 D HA 0.346 4.988 4.640 0.003 0.000 0.227 238 D C 0.875 177.100 176.300 -0.126 0.000 1.091 238 D CA -0.270 53.688 54.000 -0.070 0.000 0.840 238 D CB 1.613 42.408 40.800 -0.008 0.000 1.060 238 D HN 0.448 nan 8.370 nan 0.000 0.502 239 I N 3.399 123.829 120.570 -0.234 0.000 2.567 239 I HA -0.250 3.922 4.170 0.003 0.000 0.257 239 I C 1.296 177.244 176.117 -0.281 0.000 1.184 239 I CA 0.819 61.924 61.300 -0.325 0.000 1.451 239 I CB -0.127 37.636 38.000 -0.396 0.000 1.089 239 I HN 0.512 nan 8.210 nan 0.000 0.441 240 Y N -0.090 120.177 120.300 -0.056 0.000 2.439 240 Y HA -0.147 4.406 4.550 0.005 0.000 0.292 240 Y C 2.504 178.376 175.900 -0.047 0.000 1.130 240 Y CA 1.208 59.285 58.100 -0.038 0.000 1.254 240 Y CB -0.103 38.343 38.460 -0.023 0.000 1.000 240 Y HN 0.272 nan 8.280 nan 0.000 0.554 241 T N -4.610 109.985 114.554 0.068 0.000 3.016 241 T HA 0.186 4.538 4.350 0.003 0.000 0.271 241 T C 0.208 174.888 174.700 -0.034 0.000 0.968 241 T CA -0.166 61.945 62.100 0.020 0.000 0.891 241 T CB -0.584 68.299 68.868 0.025 0.000 1.149 241 T HN -0.074 nan 8.240 nan 0.000 0.524 242 V N 2.390 122.262 119.914 -0.072 0.000 2.843 242 V HA 0.375 4.497 4.120 0.003 0.000 0.305 242 V C -0.432 175.602 176.094 -0.100 0.000 1.065 242 V CA 0.011 62.253 62.300 -0.097 0.000 1.116 242 V CB 0.581 32.324 31.823 -0.134 0.000 0.968 242 V HN 0.463 nan 8.190 nan 0.000 0.487 243 K N 4.097 124.442 120.400 -0.091 0.000 2.340 243 K HA 0.472 4.794 4.320 0.003 0.000 0.244 243 K C 0.674 177.216 176.600 -0.096 0.000 0.973 243 K CA -0.859 55.377 56.287 -0.085 0.000 0.828 243 K CB 1.957 34.421 32.500 -0.059 0.000 1.226 243 K HN 0.360 nan 8.250 nan 0.000 0.437 244 V N 1.855 121.710 119.914 -0.098 0.000 2.282 244 V HA -0.307 3.815 4.120 0.003 0.000 0.249 244 V C 2.307 178.355 176.094 -0.077 0.000 1.057 244 V CA 2.245 64.486 62.300 -0.097 0.000 1.032 244 V CB -0.751 31.021 31.823 -0.085 0.000 0.645 244 V HN 0.939 nan 8.190 nan 0.000 0.447 245 E N 0.126 120.291 120.200 -0.058 0.000 2.333 245 E HA -0.295 4.057 4.350 0.003 0.000 0.200 245 E C 1.248 177.823 176.600 -0.042 0.000 1.010 245 E CA 1.739 58.113 56.400 -0.044 0.000 0.841 245 E CB -0.526 29.154 29.700 -0.033 0.000 0.757 245 E HN 0.583 nan 8.360 nan 0.000 0.508 246 D N 0.796 121.159 120.400 -0.062 0.000 2.347 246 D HA 0.046 4.688 4.640 0.003 0.000 0.215 246 D C 1.765 178.010 176.300 -0.092 0.000 0.976 246 D CA 0.370 54.325 54.000 -0.075 0.000 0.884 246 D CB 0.022 40.760 40.800 -0.102 0.000 0.915 246 D HN 0.289 nan 8.370 nan 0.000 0.526 247 L N -0.172 120.989 121.223 -0.103 0.000 2.599 247 L HA 0.078 4.420 4.340 0.003 0.000 0.230 247 L C 0.364 177.192 176.870 -0.069 0.000 1.141 247 L CA 0.583 55.314 54.840 -0.182 0.000 0.877 247 L CB -0.016 41.925 42.059 -0.198 0.000 1.009 247 L HN -0.203 nan 8.230 nan 0.000 0.447 248 T N 1.885 116.446 114.554 0.011 0.000 2.893 248 T HA 0.503 4.855 4.350 0.003 0.000 0.324 248 T C -0.566 174.179 174.700 0.075 0.000 1.082 248 T CA -0.309 61.771 62.100 -0.033 0.000 0.983 248 T CB 0.287 69.122 68.868 -0.056 0.000 1.005 248 T HN 0.129 nan 8.240 nan 0.000 0.475 249 F N -0.271 119.592 119.950 -0.145 0.000 2.754 249 F HA 0.881 5.411 4.527 0.004 0.000 0.320 249 F C -0.857 174.912 175.800 -0.052 0.000 1.156 249 F CA -1.076 56.869 58.000 -0.093 0.000 0.950 249 F CB 1.340 40.279 39.000 -0.100 0.000 1.388 249 F HN 0.124 nan 8.300 nan 0.000 0.485 250 T N 0.788 115.380 114.554 0.062 0.000 2.916 250 T HA 0.631 4.983 4.350 0.003 0.000 0.298 250 T C -1.348 173.468 174.700 0.193 0.000 1.031 250 T CA -0.719 61.383 62.100 0.002 0.000 0.993 250 T CB 1.673 70.540 68.868 -0.002 0.000 1.045 250 T HN 0.723 nan 8.240 nan 0.000 0.454 251 S N 3.903 119.719 115.700 0.194 0.000 2.547 251 S HA 0.685 5.157 4.470 0.003 0.000 0.281 251 S C -2.669 172.059 174.600 0.214 0.000 1.118 251 S CA -1.149 57.188 58.200 0.229 0.000 0.947 251 S CB 2.053 65.440 63.200 0.313 0.000 1.053 251 S HN 0.511 nan 8.310 nan 0.000 0.482 252 P HA 0.610 nan 4.420 nan 0.000 0.279 252 P C -1.249 176.182 177.300 0.219 0.000 1.252 252 P CA -0.520 62.638 63.100 0.097 0.000 0.811 252 P CB 0.491 32.214 31.700 0.037 0.000 1.035 253 F N -1.262 118.754 119.950 0.111 0.000 2.631 253 F HA 0.663 5.192 4.527 0.003 0.000 0.308 253 F C -1.715 174.181 175.800 0.160 0.000 1.097 253 F CA -1.126 56.938 58.000 0.106 0.000 0.952 253 F CB 0.610 39.647 39.000 0.061 0.000 1.307 253 F HN 0.250 nan 8.300 nan 0.000 0.450 254 C N 3.191 122.685 119.300 0.323 0.000 2.431 254 C HA 0.799 5.261 4.460 0.003 0.000 0.321 254 C C -0.596 174.472 174.990 0.130 0.000 1.202 254 C CA -0.963 58.147 59.018 0.153 0.000 1.398 254 C CB 0.749 28.586 27.740 0.160 0.000 2.047 254 C HN 0.828 nan 8.230 nan 0.000 0.465 255 L N 3.073 124.321 121.223 0.041 0.000 2.356 255 L HA 0.577 4.920 4.340 0.003 0.000 0.277 255 L C -0.202 176.643 176.870 -0.041 0.000 0.996 255 L CA -0.336 54.530 54.840 0.043 0.000 0.822 255 L CB 1.679 43.794 42.059 0.093 0.000 1.256 255 L HN 0.783 nan 8.230 nan 0.000 0.413 256 Q N 2.978 122.769 119.800 -0.016 0.000 2.303 256 Q HA 0.431 4.773 4.340 0.003 0.000 0.257 256 Q C -1.098 174.898 176.000 -0.007 0.000 0.941 256 Q CA -0.634 55.157 55.803 -0.020 0.000 0.931 256 Q CB 1.790 30.526 28.738 -0.004 0.000 1.215 256 Q HN 0.454 nan 8.270 nan 0.000 0.437 257 V N 5.431 125.342 119.914 -0.006 0.000 2.529 257 V HA -0.011 4.111 4.120 0.003 0.000 0.292 257 V C 0.774 176.868 176.094 -0.001 0.000 1.028 257 V CA 0.077 62.373 62.300 -0.007 0.000 1.074 257 V CB 0.758 32.579 31.823 -0.003 0.000 0.958 257 V HN 0.873 nan 8.190 nan 0.000 0.481 258 K N 4.515 124.912 120.400 -0.005 0.000 2.334 258 K HA 0.165 4.487 4.320 0.003 0.000 0.195 258 K C 0.692 177.289 176.600 -0.005 0.000 1.045 258 K CA 0.510 56.796 56.287 -0.002 0.000 1.004 258 K CB 0.279 32.778 32.500 -0.001 0.000 0.837 258 K HN 0.846 nan 8.250 nan 0.000 0.510 259 R N -0.431 120.061 120.500 -0.012 0.000 2.752 259 R HA 0.357 4.699 4.340 0.003 0.000 0.271 259 R C -1.235 175.045 176.300 -0.034 0.000 1.026 259 R CA -0.871 55.219 56.100 -0.017 0.000 0.901 259 R CB 0.287 30.580 30.300 -0.012 0.000 1.243 259 R HN -0.315 nan 8.270 nan 0.000 0.463 260 N N 0.967 119.642 118.700 -0.041 0.000 2.470 260 N HA 0.292 5.034 4.740 0.003 0.000 0.268 260 N C -1.186 174.253 175.510 -0.118 0.000 1.136 260 N CA 0.512 53.515 53.050 -0.078 0.000 0.961 260 N CB 0.639 39.086 38.487 -0.066 0.000 1.067 260 N HN 0.535 nan 8.380 nan 0.000 0.468 261 D N 0.340 120.619 120.400 -0.201 0.000 2.792 261 D HA 0.246 4.888 4.640 0.003 0.000 0.335 261 D C -1.490 174.567 176.300 -0.404 0.000 1.353 261 D CA -0.375 53.486 54.000 -0.231 0.000 0.839 261 D CB 0.574 41.338 40.800 -0.061 0.000 1.396 261 D HN 0.240 nan 8.370 nan 0.000 0.479 262 Y N 0.133 120.415 120.300 -0.030 0.000 2.328 262 Y HA 0.491 5.043 4.550 0.003 0.000 0.336 262 Y C 0.118 175.911 175.900 -0.178 0.000 0.960 262 Y CA -0.817 57.214 58.100 -0.115 0.000 1.134 262 Y CB 2.007 40.344 38.460 -0.206 0.000 1.166 262 Y HN -0.074 nan 8.280 nan 0.000 0.464 263 V N 4.284 124.161 119.914 -0.061 0.000 2.383 263 V HA 0.125 4.248 4.120 0.003 0.000 0.275 263 V C -0.190 175.864 176.094 -0.068 0.000 1.036 263 V CA -0.247 62.030 62.300 -0.037 0.000 0.889 263 V CB 0.888 32.677 31.823 -0.056 0.000 0.985 263 V HN 0.897 nan 8.190 nan 0.000 0.459 264 H N 2.514 121.704 119.070 0.199 0.000 2.750 264 H HA 0.700 5.258 4.556 0.003 0.000 0.263 264 H C 0.545 176.052 175.328 0.298 0.000 0.964 264 H CA 0.793 57.000 56.048 0.265 0.000 1.205 264 H CB 0.929 30.850 29.762 0.265 0.000 1.454 264 H HN 0.745 nan 8.280 nan 0.000 0.503 265 A N 0.282 123.282 122.820 0.300 0.000 2.599 265 A HA 0.567 4.889 4.320 0.003 0.000 0.290 265 A C -1.690 175.948 177.584 0.091 0.000 1.101 265 A CA -0.745 51.403 52.037 0.185 0.000 0.674 265 A CB 0.879 19.889 19.000 0.018 0.000 1.277 265 A HN 0.092 nan 8.150 nan 0.000 0.419 266 L N 0.440 121.699 121.223 0.060 0.000 2.334 266 L HA 0.750 5.092 4.340 0.003 0.000 0.272 266 L C -0.858 176.040 176.870 0.047 0.000 1.020 266 L CA -1.056 53.788 54.840 0.008 0.000 0.812 266 L CB 1.842 43.845 42.059 -0.093 0.000 1.264 266 L HN 0.468 nan 8.230 nan 0.000 0.439 267 V N 1.375 121.306 119.914 0.029 0.000 2.656 267 V HA 0.740 4.863 4.120 0.003 0.000 0.307 267 V C -0.335 175.816 176.094 0.094 0.000 1.051 267 V CA -0.536 61.814 62.300 0.084 0.000 0.893 267 V CB 1.852 33.721 31.823 0.077 0.000 0.999 267 V HN 0.854 nan 8.190 nan 0.000 0.426 268 A N 4.672 127.586 122.820 0.156 0.000 2.355 268 A HA 1.006 5.328 4.320 0.003 0.000 0.317 268 A C -1.243 176.465 177.584 0.207 0.000 1.094 268 A CA -0.488 51.612 52.037 0.105 0.000 0.764 268 A CB 1.421 20.494 19.000 0.122 0.000 1.230 268 A HN 1.269 nan 8.150 nan 0.000 0.448 269 Y N -0.562 119.810 120.300 0.119 0.000 2.689 269 Y HA 0.844 5.396 4.550 0.003 0.000 0.333 269 Y C -1.032 174.962 175.900 0.156 0.000 1.190 269 Y CA -2.120 56.014 58.100 0.056 0.000 1.063 269 Y CB 0.908 39.329 38.460 -0.064 0.000 1.294 269 Y HN 0.966 nan 8.280 nan 0.000 0.466 270 F N -0.698 119.372 119.950 0.199 0.000 2.650 270 F HA 0.751 5.279 4.527 0.003 0.000 0.320 270 F C -1.735 174.081 175.800 0.026 0.000 1.091 270 F CA -1.646 56.375 58.000 0.035 0.000 0.962 270 F CB 1.755 40.639 39.000 -0.192 0.000 1.363 270 F HN 0.623 nan 8.300 nan 0.000 0.482 271 N N 0.911 119.738 118.700 0.211 0.000 2.272 271 N HA 0.660 5.402 4.740 0.003 0.000 0.305 271 N C -1.780 173.609 175.510 -0.202 0.000 1.103 271 N CA -0.873 52.152 53.050 -0.042 0.000 0.791 271 N CB 2.467 40.985 38.487 0.052 0.000 1.356 271 N HN 0.312 nan 8.380 nan 0.000 0.486 272 I N 1.475 121.723 120.570 -0.537 0.000 2.569 272 I HA 0.385 4.557 4.170 0.003 0.000 0.296 272 I C -0.332 175.459 176.117 -0.543 0.000 1.028 272 I CA -0.441 60.459 61.300 -0.667 0.000 1.082 272 I CB 1.741 39.108 38.000 -1.056 0.000 1.264 272 I HN 0.585 nan 8.210 nan 0.000 0.429 273 E N 4.635 124.528 120.200 -0.513 0.000 2.331 273 E HA 0.444 4.796 4.350 0.003 0.000 0.275 273 E C -1.624 174.681 176.600 -0.491 0.000 0.895 273 E CA -0.511 55.683 56.400 -0.343 0.000 0.753 273 E CB 2.655 32.255 29.700 -0.167 0.000 1.216 273 E HN 0.238 nan 8.360 nan 0.000 0.434 274 F N 1.457 121.296 119.950 -0.185 0.000 2.319 274 F HA 0.134 4.662 4.527 0.002 0.000 0.356 274 F C 1.608 177.283 175.800 -0.208 0.000 1.100 274 F CA -0.530 57.307 58.000 -0.272 0.000 1.220 274 F CB 0.746 39.571 39.000 -0.292 0.000 1.506 274 F HN 0.439 nan 8.300 nan 0.000 0.512 275 T N -2.417 112.108 114.554 -0.049 0.000 2.977 275 T HA -0.167 4.185 4.350 0.003 0.000 0.271 275 T C 2.046 176.751 174.700 0.007 0.000 1.105 275 T CA 0.952 63.050 62.100 -0.004 0.000 1.116 275 T CB -0.091 68.783 68.868 0.011 0.000 0.878 275 T HN 0.205 nan 8.240 nan 0.000 0.509 276 R N 0.355 120.823 120.500 -0.052 0.000 2.236 276 R HA 0.272 4.614 4.340 0.003 0.000 0.208 276 R C 0.987 177.328 176.300 0.069 0.000 1.036 276 R CA -0.256 55.842 56.100 -0.004 0.000 1.001 276 R CB -1.081 29.189 30.300 -0.049 0.000 0.896 276 R HN 0.511 nan 8.270 nan 0.000 0.464 277 C N -1.188 118.154 119.300 0.070 0.000 2.656 277 C HA 0.256 4.718 4.460 0.003 0.000 0.391 277 C C 2.386 177.466 174.990 0.149 0.000 1.300 277 C CA 0.047 59.156 59.018 0.151 0.000 2.302 277 C CB 0.312 28.139 27.740 0.144 0.000 2.655 277 C HN 0.708 nan 8.230 nan 0.000 0.656 278 H N 0.433 119.616 119.070 0.188 0.000 2.307 278 H HA 0.328 4.886 4.556 0.003 0.000 0.303 278 H C 1.231 176.629 175.328 0.117 0.000 1.073 278 H CA 1.919 58.062 56.048 0.159 0.000 1.338 278 H CB -0.548 nan 29.762 nan 0.000 1.389 278 H HN 0.930 nan 8.280 nan 0.000 0.503 279 K N 1.223 121.697 120.400 0.123 0.000 2.110 279 K HA 0.570 4.892 4.320 0.003 0.000 0.263 279 K C 0.324 176.984 176.600 0.099 0.000 0.975 279 K CA -0.329 56.018 56.287 0.099 0.000 0.895 279 K CB 0.369 32.929 32.500 0.100 0.000 1.060 279 K HN 0.805 nan 8.250 nan 0.000 0.448 280 R N 1.398 121.946 120.500 0.080 0.000 2.486 280 R HA 0.023 4.365 4.340 0.003 0.000 0.304 280 R C -0.759 175.596 176.300 0.091 0.000 0.913 280 R CA 1.222 57.367 56.100 0.076 0.000 1.124 280 R CB -0.387 29.949 30.300 0.060 0.000 0.891 280 R HN 0.707 nan 8.270 nan 0.000 0.410 281 T N 2.742 117.360 114.554 0.108 0.000 2.921 281 T HA 0.722 5.075 4.350 0.003 0.000 0.297 281 T C -0.501 174.339 174.700 0.232 0.000 1.013 281 T CA -0.129 62.052 62.100 0.135 0.000 0.990 281 T CB 1.991 70.909 68.868 0.084 0.000 1.023 281 T HN 0.879 nan 8.240 nan 0.000 0.447 282 G N 1.963 110.905 108.800 0.236 0.000 2.341 282 G HA2 0.480 4.443 3.960 0.003 0.000 0.293 282 G HA3 0.480 4.443 3.960 0.003 0.000 0.293 282 G C -2.078 172.958 174.900 0.226 0.000 1.298 282 G CA -0.759 44.476 45.100 0.225 0.000 0.868 282 G HN 0.884 nan 8.290 nan 0.000 0.540 283 F N -1.459 118.525 119.950 0.057 0.000 2.685 283 F HA 0.928 5.457 4.527 0.003 0.000 0.315 283 F C -0.329 175.457 175.800 -0.024 0.000 1.126 283 F CA -0.931 57.083 58.000 0.023 0.000 0.950 283 F CB 1.691 40.721 39.000 0.050 0.000 1.360 283 F HN 0.908 nan 8.300 nan 0.000 0.469 284 S N -0.778 115.026 115.700 0.173 0.000 2.542 284 S HA 0.588 5.060 4.470 0.003 0.000 0.293 284 S C -0.130 174.484 174.600 0.023 0.000 1.089 284 S CA 0.062 58.258 58.200 -0.005 0.000 0.961 284 S CB 1.520 64.688 63.200 -0.055 0.000 1.062 284 S HN 1.153 nan 8.310 nan 0.000 0.483 285 T N 0.022 114.476 114.554 -0.166 0.000 3.215 285 T HA 0.306 4.658 4.350 0.003 0.000 0.271 285 T C 0.664 175.175 174.700 -0.315 0.000 1.012 285 T CA -0.021 61.940 62.100 -0.232 0.000 0.899 285 T CB -0.591 67.977 68.868 -0.500 0.000 1.089 285 T HN 0.645 nan 8.240 nan 0.000 0.552 286 S N 1.602 116.986 115.700 -0.526 0.000 2.589 286 S HA 0.271 4.743 4.470 0.003 0.000 0.265 286 S C -1.659 172.630 174.600 -0.518 0.000 1.342 286 S CA -0.913 56.654 58.200 -1.054 0.000 1.005 286 S CB 0.754 63.146 63.200 -1.346 0.000 0.909 286 S HN 0.020 nan 8.310 nan 0.000 0.555 287 P HA -0.022 nan 4.420 nan 0.000 0.220 287 P C 0.511 177.708 177.300 -0.172 0.000 1.148 287 P CA 1.083 64.050 63.100 -0.221 0.000 0.803 287 P CB -0.081 31.524 31.700 -0.159 0.000 0.782 288 E N -1.086 118.990 120.200 -0.207 0.000 2.489 288 E HA 0.077 4.429 4.350 0.003 0.000 0.193 288 E C 0.158 176.690 176.600 -0.112 0.000 1.057 288 E CA 0.148 56.466 56.400 -0.136 0.000 0.866 288 E CB -0.054 29.569 29.700 -0.130 0.000 0.916 288 E HN 0.211 nan 8.360 nan 0.000 0.500 289 S N 1.217 116.839 115.700 -0.130 0.000 2.638 289 S HA 0.466 4.938 4.470 0.003 0.000 0.298 289 S C -2.354 172.222 174.600 -0.040 0.000 1.111 289 S CA -1.614 56.539 58.200 -0.078 0.000 1.027 289 S CB 0.939 64.089 63.200 -0.084 0.000 1.064 289 S HN -0.102 nan 8.310 nan 0.000 0.525 290 P HA -0.021 nan 4.420 nan 0.000 0.267 290 P C -0.567 176.766 177.300 0.055 0.000 1.195 290 P CA -0.098 63.022 63.100 0.033 0.000 0.773 290 P CB 0.101 31.821 31.700 0.034 0.000 0.837 291 Y N 1.587 121.866 120.300 -0.036 0.000 2.550 291 Y HA 0.303 4.855 4.550 0.004 0.000 0.343 291 Y C 0.481 176.366 175.900 -0.025 0.000 1.245 291 Y CA 0.695 58.777 58.100 -0.030 0.000 1.462 291 Y CB 0.479 38.921 38.460 -0.030 0.000 1.340 291 Y HN 0.540 nan 8.280 nan 0.000 0.604 292 T N 1.903 115.881 114.554 -0.961 0.000 2.889 292 T HA 0.134 4.486 4.350 0.003 0.000 0.315 292 T C 0.372 174.378 174.700 -1.157 0.000 1.291 292 T CA -0.349 61.315 62.100 -0.727 0.000 1.028 292 T CB 0.757 69.474 68.868 -0.251 0.000 1.235 292 T HN 0.921 nan 8.240 nan 0.000 0.491 293 H N 0.660 119.276 119.070 -0.758 0.000 2.541 293 H HA -0.055 4.502 4.556 0.003 0.000 0.289 293 H C 0.479 175.642 175.328 -0.275 0.000 1.054 293 H CA 0.695 56.447 56.048 -0.494 0.000 1.250 293 H CB -0.021 29.502 29.762 -0.399 0.000 1.369 293 H HN 0.669 nan 8.280 nan 0.000 0.578 294 W N 1.901 122.862 121.300 -0.566 0.000 2.737 294 W HA 0.105 4.767 4.660 0.003 0.000 0.262 294 W C 1.022 177.529 176.519 -0.019 0.000 1.282 294 W CA 0.407 57.639 57.345 -0.187 0.000 1.386 294 W CB 0.145 29.468 29.460 -0.229 0.000 1.099 294 W HN 0.203 nan 8.180 nan 0.000 0.621 295 K N -0.624 119.769 120.400 -0.012 0.000 1.939 295 K HA -0.323 3.999 4.320 0.003 0.000 0.165 295 K C 0.003 176.628 176.600 0.041 0.000 1.508 295 K CA 1.650 57.929 56.287 -0.013 0.000 0.525 295 K CB -1.239 31.291 32.500 0.051 0.000 0.615 295 K HN -0.054 nan 8.250 nan 0.000 0.888 296 Q N -0.761 119.074 119.800 0.059 0.000 2.544 296 Q HA 0.516 4.858 4.340 0.003 0.000 0.291 296 Q C -1.554 174.485 176.000 0.066 0.000 1.068 296 Q CA -0.669 55.182 55.803 0.081 0.000 0.785 296 Q CB 2.537 31.305 28.738 0.050 0.000 1.481 296 Q HN 0.455 nan 8.270 nan 0.000 0.430 297 T N 0.414 115.009 114.554 0.067 0.000 2.786 297 T HA 0.584 4.936 4.350 0.003 0.000 0.283 297 T C -0.849 173.748 174.700 -0.172 0.000 0.992 297 T CA -0.587 61.469 62.100 -0.073 0.000 0.954 297 T CB 0.812 69.653 68.868 -0.045 0.000 0.934 297 T HN 0.269 nan 8.240 nan 0.000 0.440 298 V N 4.088 123.796 119.914 -0.344 0.000 2.427 298 V HA 0.506 4.628 4.120 0.003 0.000 0.286 298 V C -0.825 174.856 176.094 -0.688 0.000 1.034 298 V CA -0.791 61.279 62.300 -0.384 0.000 0.893 298 V CB 0.730 32.334 31.823 -0.365 0.000 0.982 298 V HN 0.791 nan 8.190 nan 0.000 0.452 299 F N 4.086 123.788 119.950 -0.413 0.000 2.366 299 F HA 0.508 5.037 4.527 0.003 0.000 0.366 299 F C 0.004 175.696 175.800 -0.179 0.000 1.096 299 F CA -0.704 57.027 58.000 -0.448 0.000 1.060 299 F CB 0.643 39.240 39.000 -0.670 0.000 1.282 299 F HN 0.368 nan 8.300 nan 0.000 0.450 300 Y N 3.371 123.801 120.300 0.217 0.000 2.346 300 Y HA 0.408 4.960 4.550 0.004 0.000 0.330 300 Y C 0.573 176.678 175.900 0.341 0.000 1.178 300 Y CA -0.643 57.609 58.100 0.254 0.000 1.331 300 Y CB 0.937 39.516 38.460 0.198 0.000 1.253 300 Y HN 0.404 nan 8.280 nan 0.000 0.529 301 M N 1.276 121.164 119.600 0.481 0.000 2.537 301 M HA 0.392 4.874 4.480 0.003 0.000 0.324 301 M C 1.016 177.479 176.300 0.271 0.000 1.187 301 M CA -0.303 55.206 55.300 0.347 0.000 0.993 301 M CB 1.192 33.957 32.600 0.276 0.000 1.666 301 M HN 0.781 nan 8.290 nan 0.000 0.461 302 E N 1.522 121.835 120.200 0.187 0.000 2.017 302 E HA -0.088 4.264 4.350 0.003 0.000 0.193 302 E C 0.152 176.839 176.600 0.145 0.000 0.997 302 E CA 1.636 58.119 56.400 0.137 0.000 0.804 302 E CB -0.477 29.274 29.700 0.084 0.000 0.757 302 E HN 0.807 nan 8.360 nan 0.000 0.448 303 D N -1.203 119.263 120.400 0.111 0.000 2.228 303 D HA 0.461 5.103 4.640 0.003 0.000 0.247 303 D C -0.160 176.185 176.300 0.074 0.000 0.995 303 D CA -0.421 53.607 54.000 0.048 0.000 0.903 303 D CB 1.093 41.859 40.800 -0.056 0.000 1.205 303 D HN 0.501 nan 8.370 nan 0.000 0.459 304 Y N -0.685 119.653 120.300 0.062 0.000 2.392 304 Y HA 0.637 5.189 4.550 0.003 0.000 0.323 304 Y C -0.907 174.986 175.900 -0.010 0.000 1.291 304 Y CA -1.208 56.883 58.100 -0.016 0.000 1.345 304 Y CB 0.439 38.801 38.460 -0.164 0.000 1.320 304 Y HN 0.060 nan 8.280 nan 0.000 0.518 305 L N 1.267 122.558 121.223 0.113 0.000 2.346 305 L HA 0.467 4.809 4.340 0.003 0.000 0.276 305 L C -0.450 176.478 176.870 0.096 0.000 1.006 305 L CA -0.600 54.231 54.840 -0.015 0.000 0.817 305 L CB 1.971 43.873 42.059 -0.261 0.000 1.272 305 L HN 0.851 nan 8.230 nan 0.000 0.421 306 T N 3.317 117.933 114.554 0.104 0.000 2.801 306 T HA 0.565 4.917 4.350 0.003 0.000 0.306 306 T C -0.136 174.553 174.700 -0.019 0.000 1.020 306 T CA -0.413 61.714 62.100 0.045 0.000 0.948 306 T CB 0.641 69.617 68.868 0.180 0.000 0.962 306 T HN 0.412 nan 8.240 nan 0.000 0.465 307 V N 1.269 121.100 119.914 -0.139 0.000 2.881 307 V HA 0.753 4.875 4.120 0.003 0.000 0.316 307 V C -0.547 175.531 176.094 -0.027 0.000 1.070 307 V CA -1.103 61.169 62.300 -0.047 0.000 0.976 307 V CB 1.948 33.664 31.823 -0.178 0.000 1.038 307 V HN 0.596 nan 8.190 nan 0.000 0.446 308 K N 1.059 121.493 120.400 0.058 0.000 2.378 308 K HA 0.506 4.828 4.320 0.003 0.000 0.252 308 K C -0.488 176.131 176.600 0.032 0.000 0.931 308 K CA -0.685 55.617 56.287 0.026 0.000 0.794 308 K CB 2.085 34.608 32.500 0.039 0.000 1.181 308 K HN 0.904 nan 8.250 nan 0.000 0.425 309 T N 1.265 115.825 114.554 0.009 0.000 2.777 309 T HA -0.033 4.319 4.350 0.003 0.000 0.273 309 T C 1.240 175.952 174.700 0.021 0.000 1.016 309 T CA 1.890 63.996 62.100 0.010 0.000 1.156 309 T CB 0.003 68.873 68.868 0.004 0.000 1.019 309 T HN 0.966 nan 8.240 nan 0.000 0.503 310 G N 2.868 111.681 108.800 0.021 0.000 2.217 310 G HA2 -0.210 3.752 3.960 0.003 0.000 0.246 310 G HA3 -0.210 3.752 3.960 0.003 0.000 0.246 310 G C 0.006 174.926 174.900 0.033 0.000 0.990 310 G CA 0.138 45.252 45.100 0.023 0.000 0.627 310 G HN 0.699 nan 8.290 nan 0.000 0.522 311 E N 0.205 120.441 120.200 0.060 0.000 2.369 311 E HA 0.565 4.917 4.350 0.003 0.000 0.255 311 E C -0.084 176.564 176.600 0.080 0.000 1.172 311 E CA -0.240 56.220 56.400 0.100 0.000 0.932 311 E CB 0.735 30.568 29.700 0.221 0.000 1.040 311 E HN 0.270 nan 8.360 nan 0.000 0.454 312 E N 1.028 121.259 120.200 0.053 0.000 2.224 312 E HA 0.309 4.661 4.350 0.003 0.000 0.265 312 E C -1.404 175.080 176.600 -0.193 0.000 0.878 312 E CA -0.382 55.913 56.400 -0.175 0.000 0.759 312 E CB 0.907 30.345 29.700 -0.437 0.000 1.164 312 E HN 0.310 nan 8.360 nan 0.000 0.414 313 I N 5.385 125.849 120.570 -0.176 0.000 2.331 313 I HA 0.329 4.501 4.170 0.003 0.000 0.292 313 I C -0.397 175.576 176.117 -0.240 0.000 0.998 313 I CA -0.417 60.867 61.300 -0.027 0.000 1.267 313 I CB 0.470 38.475 38.000 0.009 0.000 1.386 313 I HN 0.459 nan 8.210 nan 0.000 0.476 314 F N 3.155 123.135 119.950 0.050 0.000 2.585 314 F HA 0.893 5.422 4.527 0.003 0.000 0.350 314 F C 0.874 176.372 175.800 -0.503 0.000 1.074 314 F CA -0.337 57.540 58.000 -0.205 0.000 1.032 314 F CB 1.990 40.911 39.000 -0.133 0.000 1.330 314 F HN 0.525 nan 8.300 nan 0.000 0.495 315 G N -0.345 108.053 108.800 -0.670 0.000 2.324 315 G HA2 0.460 4.422 3.960 0.003 0.000 0.293 315 G HA3 0.460 4.422 3.960 0.003 0.000 0.293 315 G C -1.717 172.696 174.900 -0.812 0.000 1.297 315 G CA -0.437 44.176 45.100 -0.812 0.000 0.853 315 G HN 0.849 nan 8.290 nan 0.000 0.535 316 T N -2.158 112.271 114.554 -0.209 0.000 2.916 316 T HA 0.750 5.102 4.350 0.003 0.000 0.305 316 T C -0.959 173.917 174.700 0.293 0.000 1.119 316 T CA -0.577 61.571 62.100 0.080 0.000 1.008 316 T CB 2.049 70.931 68.868 0.023 0.000 1.129 316 T HN 1.538 nan 8.240 nan 0.000 0.480 317 I N 1.267 121.996 120.570 0.265 0.000 2.499 317 I HA 0.740 4.912 4.170 0.003 0.000 0.288 317 I C -0.259 175.854 176.117 -0.005 0.000 1.048 317 I CA -0.537 60.842 61.300 0.131 0.000 1.062 317 I CB 1.396 39.420 38.000 0.039 0.000 1.238 317 I HN 1.050 nan 8.210 nan 0.000 0.426 318 G N 7.244 116.012 108.800 -0.053 0.000 2.482 318 G HA2 0.736 4.698 3.960 0.003 0.000 0.317 318 G HA3 0.736 4.698 3.960 0.003 0.000 0.317 318 G C -1.314 173.409 174.900 -0.295 0.000 1.241 318 G CA -0.762 44.196 45.100 -0.237 0.000 0.967 318 G HN 0.530 nan 8.290 nan 0.000 0.482 319 M N 1.898 121.125 119.600 -0.622 0.000 2.263 319 M HA 0.479 4.961 4.480 0.003 0.000 0.295 319 M C -0.439 175.571 176.300 -0.484 0.000 1.028 319 M CA -0.725 54.190 55.300 -0.641 0.000 0.921 319 M CB 2.936 35.095 32.600 -0.735 0.000 1.601 319 M HN 0.558 nan 8.290 nan 0.000 0.440 320 R N 3.715 123.989 120.500 -0.377 0.000 2.533 320 R HA 0.589 4.931 4.340 0.003 0.000 0.288 320 R C -3.246 172.945 176.300 -0.181 0.000 1.039 320 R CA -1.514 54.448 56.100 -0.231 0.000 0.909 320 R CB 2.252 32.457 30.300 -0.158 0.000 1.195 320 R HN 0.260 nan 8.270 nan 0.000 0.438 321 P HA -0.004 nan 4.420 nan 0.000 0.263 321 P C -0.600 176.676 177.300 -0.040 0.000 1.195 321 P CA 0.140 63.202 63.100 -0.064 0.000 0.762 321 P CB 0.327 32.004 31.700 -0.039 0.000 0.799 322 N N 2.355 121.047 118.700 -0.013 0.000 2.217 322 N HA -0.085 4.657 4.740 0.003 0.000 0.268 322 N C 1.531 177.043 175.510 0.003 0.000 1.290 322 N CA 0.147 53.198 53.050 0.002 0.000 0.831 322 N CB 0.377 38.885 38.487 0.034 0.000 1.057 322 N HN 0.389 nan 8.380 nan 0.000 0.481 323 A N 3.505 126.324 122.820 -0.003 0.000 1.903 323 A HA -0.119 4.203 4.320 0.003 0.000 0.219 323 A C 1.163 178.751 177.584 0.007 0.000 1.191 323 A CA 2.273 54.309 52.037 -0.002 0.000 0.638 323 A CB -0.720 18.278 19.000 -0.003 0.000 0.823 323 A HN 0.764 nan 8.150 nan 0.000 0.451 324 K N -0.260 120.149 120.400 0.014 0.000 2.425 324 K HA 0.594 4.916 4.320 0.003 0.000 0.259 324 K C -0.240 176.378 176.600 0.030 0.000 0.978 324 K CA -0.216 56.083 56.287 0.020 0.000 0.883 324 K CB 0.258 32.768 32.500 0.018 0.000 1.110 324 K HN 0.553 nan 8.250 nan 0.000 0.436 325 N N 1.786 120.506 118.700 0.033 0.000 3.885 325 N HA -0.145 4.597 4.740 0.003 0.000 0.267 325 N C 0.539 176.080 175.510 0.051 0.000 1.004 325 N CA 0.822 53.900 53.050 0.045 0.000 0.677 325 N CB -1.329 37.191 38.487 0.057 0.000 1.319 325 N HN 0.875 nan 8.380 nan 0.000 0.613 326 N N -0.858 117.865 118.700 0.039 0.000 2.251 326 N HA -0.278 4.464 4.740 0.003 0.000 0.196 326 N C 1.486 177.027 175.510 0.052 0.000 0.993 326 N CA 2.453 55.524 53.050 0.036 0.000 0.896 326 N CB -0.507 37.997 38.487 0.029 0.000 0.994 326 N HN 0.722 nan 8.380 nan 0.000 0.452 327 R N 0.135 120.673 120.500 0.065 0.000 2.423 327 R HA 0.233 4.575 4.340 0.003 0.000 0.248 327 R C -0.251 176.153 176.300 0.173 0.000 1.019 327 R CA 0.233 56.380 56.100 0.079 0.000 1.119 327 R CB -0.981 nan 30.300 nan 0.000 1.176 327 R HN 0.265 nan 8.270 nan 0.000 0.526 328 D N -0.768 119.736 120.400 0.174 0.000 2.342 328 D HA 0.496 5.138 4.640 0.003 0.000 0.243 328 D C -0.920 175.482 176.300 0.170 0.000 1.019 328 D CA -0.435 53.701 54.000 0.226 0.000 0.864 328 D CB 1.727 42.611 40.800 0.139 0.000 1.315 328 D HN 0.113 nan 8.370 nan 0.000 0.468 329 L N 2.295 123.621 121.223 0.171 0.000 2.319 329 L HA 0.348 4.690 4.340 0.003 0.000 0.281 329 L C -0.897 175.908 176.870 -0.108 0.000 1.005 329 L CA -0.801 54.032 54.840 -0.011 0.000 0.828 329 L CB 1.387 43.467 42.059 0.035 0.000 1.227 329 L HN 0.207 nan 8.230 nan 0.000 0.415 330 D N 3.615 123.894 120.400 -0.201 0.000 2.177 330 D HA 0.507 5.149 4.640 0.003 0.000 0.247 330 D C -0.709 175.437 176.300 -0.257 0.000 1.063 330 D CA 0.240 54.184 54.000 -0.093 0.000 0.867 330 D CB 1.598 42.372 40.800 -0.044 0.000 1.168 330 D HN 0.043 nan 8.370 nan 0.000 0.445 331 F N -0.068 119.974 119.950 0.152 0.000 2.598 331 F HA 0.570 5.098 4.527 0.003 0.000 0.327 331 F C 0.490 176.389 175.800 0.165 0.000 1.057 331 F CA -0.600 57.486 58.000 0.143 0.000 0.957 331 F CB 2.231 41.376 39.000 0.241 0.000 1.278 331 F HN -0.060 nan 8.300 nan 0.000 0.484 332 T N 2.648 117.400 114.554 0.330 0.000 3.143 332 T HA 0.550 4.902 4.350 0.003 0.000 0.312 332 T C -1.016 173.807 174.700 0.205 0.000 0.986 332 T CA -0.389 61.842 62.100 0.218 0.000 1.024 332 T CB 0.844 69.769 68.868 0.095 0.000 1.030 332 T HN 0.305 nan 8.240 nan 0.000 0.448 333 I N 3.029 123.749 120.570 0.250 0.000 2.436 333 I HA 0.434 4.606 4.170 0.003 0.000 0.289 333 I C -0.914 175.319 176.117 0.193 0.000 1.010 333 I CA -0.901 60.530 61.300 0.219 0.000 1.098 333 I CB 1.928 40.063 38.000 0.225 0.000 1.266 333 I HN 0.457 nan 8.210 nan 0.000 0.434 334 D N 6.699 127.198 120.400 0.164 0.000 2.308 334 D HA 0.560 5.202 4.640 0.003 0.000 0.242 334 D C -0.704 175.662 176.300 0.110 0.000 1.059 334 D CA -0.355 53.712 54.000 0.111 0.000 0.830 334 D CB 2.516 43.350 40.800 0.056 0.000 1.161 334 D HN 0.048 nan 8.370 nan 0.000 0.494 335 L N 1.583 122.877 121.223 0.119 0.000 2.330 335 L HA 0.495 4.837 4.340 0.003 0.000 0.271 335 L C -0.454 176.482 176.870 0.109 0.000 1.013 335 L CA -0.498 54.420 54.840 0.129 0.000 0.816 335 L CB 1.584 43.746 42.059 0.172 0.000 1.287 335 L HN 0.282 nan 8.230 nan 0.000 0.435 336 D N 1.539 122.027 120.400 0.146 0.000 2.365 336 D HA 0.340 4.982 4.640 0.003 0.000 0.235 336 D C -1.805 174.678 176.300 0.306 0.000 1.368 336 D CA -0.069 54.031 54.000 0.167 0.000 1.001 336 D CB 0.587 41.443 40.800 0.093 0.000 1.364 336 D HN 0.171 nan 8.370 nan 0.000 0.577 337 F N 3.127 123.136 119.950 0.098 0.000 2.540 337 F HA 0.635 5.164 4.527 0.003 0.000 0.317 337 F C -1.344 174.499 175.800 0.073 0.000 1.104 337 F CA -0.669 57.387 58.000 0.093 0.000 0.913 337 F CB 1.615 40.648 39.000 0.055 0.000 1.170 337 F HN -0.034 nan 8.300 nan 0.000 0.450 338 K N 4.128 123.967 120.400 -0.934 0.000 2.613 338 K HA 0.627 4.949 4.320 0.003 0.000 0.248 338 K C -0.976 175.019 176.600 -1.008 0.000 0.959 338 K CA -0.331 55.526 56.287 -0.717 0.000 0.855 338 K CB 1.373 33.701 32.500 -0.286 0.000 1.143 338 K HN 0.968 nan 8.250 nan 0.000 0.437 339 G N 1.324 109.636 108.800 -0.812 0.000 3.022 339 G HA2 0.148 4.110 3.960 0.003 0.000 0.284 339 G HA3 0.148 4.110 3.960 0.003 0.000 0.284 339 G C 0.063 174.894 174.900 -0.115 0.000 1.375 339 G CA -0.268 44.595 45.100 -0.395 0.000 0.902 339 G HN 0.539 nan 8.290 nan 0.000 0.538 340 Q N -1.261 118.531 119.800 -0.014 0.000 2.172 340 Q HA 0.105 4.447 4.340 0.003 0.000 0.200 340 Q C 1.605 177.624 176.000 0.033 0.000 0.964 340 Q CA 1.077 56.884 55.803 0.006 0.000 0.855 340 Q CB -0.107 28.641 28.738 0.016 0.000 0.918 340 Q HN 0.450 nan 8.270 nan 0.000 0.444 341 L N -0.701 120.565 121.223 0.072 0.000 2.693 341 L HA 0.315 4.657 4.340 0.003 0.000 0.235 341 L C 0.128 177.069 176.870 0.118 0.000 1.127 341 L CA -0.510 54.382 54.840 0.086 0.000 0.914 341 L CB 1.382 43.493 42.059 0.086 0.000 1.193 341 L HN 0.145 nan 8.230 nan 0.000 0.502 342 C N -0.252 119.132 119.300 0.140 0.000 3.239 342 C HA 0.594 5.056 4.460 0.003 0.000 0.329 342 C C -1.573 173.490 174.990 0.122 0.000 1.252 342 C CA -0.445 58.676 59.018 0.173 0.000 1.323 342 C CB 1.894 29.808 27.740 0.290 0.000 1.663 342 C HN 0.449 nan 8.230 nan 0.000 0.487 343 E N 2.767 123.029 120.200 0.103 0.000 2.307 343 E HA 0.682 5.034 4.350 0.003 0.000 0.280 343 E C -1.684 174.965 176.600 0.082 0.000 0.900 343 E CA -0.495 55.933 56.400 0.047 0.000 0.790 343 E CB 1.637 31.331 29.700 -0.010 0.000 1.261 343 E HN 1.007 nan 8.360 nan 0.000 0.405 344 L N 1.840 123.135 121.223 0.121 0.000 2.794 344 L HA 0.778 5.120 4.340 0.003 0.000 0.261 344 L C -2.024 174.914 176.870 0.114 0.000 0.989 344 L CA -0.253 54.647 54.840 0.101 0.000 0.900 344 L CB 2.006 44.119 42.059 0.090 0.000 1.473 344 L HN 0.448 nan 8.230 nan 0.000 0.414 345 S N 1.086 116.833 115.700 0.078 0.000 2.546 345 S HA 0.964 5.436 4.470 0.003 0.000 0.272 345 S C -0.403 174.233 174.600 0.061 0.000 1.140 345 S CA -0.037 58.207 58.200 0.074 0.000 0.920 345 S CB 0.839 64.069 63.200 0.049 0.000 1.083 345 S HN 2.027 nan 8.310 nan 0.000 0.476 346 C N -0.025 119.317 119.300 0.069 0.000 3.335 346 C HA 0.983 5.445 4.460 0.003 0.000 0.356 346 C C -0.444 174.585 174.990 0.065 0.000 1.570 346 C CA -0.672 58.383 59.018 0.062 0.000 1.271 346 C CB 0.984 28.767 27.740 0.071 0.000 1.873 346 C HN 1.130 nan 8.230 nan 0.000 0.439 347 S N -0.483 115.250 115.700 0.056 0.000 2.603 347 S HA 0.812 5.284 4.470 0.003 0.000 0.274 347 S C -1.208 173.411 174.600 0.032 0.000 1.168 347 S CA 0.021 58.254 58.200 0.055 0.000 0.963 347 S CB 1.402 64.623 63.200 0.034 0.000 1.078 347 S HN 1.044 nan 8.310 nan 0.000 0.477 348 T N 3.701 118.277 114.554 0.036 0.000 2.991 348 T HA 0.415 4.767 4.350 0.003 0.000 0.303 348 T C -1.783 172.808 174.700 -0.182 0.000 1.015 348 T CA -0.833 61.203 62.100 -0.106 0.000 1.007 348 T CB 1.327 70.105 68.868 -0.151 0.000 1.034 348 T HN 0.505 nan 8.240 nan 0.000 0.446 349 D N 2.247 122.514 120.400 -0.222 0.000 2.198 349 D HA 0.406 5.048 4.640 0.003 0.000 0.245 349 D C -0.685 175.495 176.300 -0.200 0.000 1.079 349 D CA 0.013 53.959 54.000 -0.091 0.000 0.854 349 D CB 1.150 41.938 40.800 -0.021 0.000 1.148 349 D HN 0.423 nan 8.370 nan 0.000 0.456 350 Y N 0.470 120.908 120.300 0.230 0.000 2.524 350 Y HA 0.487 5.039 4.550 0.004 0.000 0.344 350 Y C 0.532 176.598 175.900 0.276 0.000 1.012 350 Y CA -1.116 57.142 58.100 0.263 0.000 1.068 350 Y CB 2.026 40.704 38.460 0.363 0.000 1.249 350 Y HN 0.140 nan 8.280 nan 0.000 0.468 351 R N 2.264 122.978 120.500 0.357 0.000 2.514 351 R HA 0.513 4.855 4.340 0.003 0.000 0.296 351 R C -1.731 174.674 176.300 0.175 0.000 1.012 351 R CA -0.558 55.683 56.100 0.235 0.000 0.897 351 R CB 1.045 31.426 30.300 0.134 0.000 1.184 351 R HN 0.859 nan 8.270 nan 0.000 0.440 352 M N 5.168 124.850 119.600 0.136 0.000 2.201 352 M HA 0.254 4.736 4.480 0.003 0.000 0.345 352 M C -0.327 175.925 176.300 -0.080 0.000 1.352 352 M CA 0.074 55.320 55.300 -0.090 0.000 1.218 352 M CB 0.626 33.027 32.600 -0.332 0.000 1.512 352 M HN 0.715 nan 8.290 nan 0.000 0.447 353 R N 0.000 120.491 120.500 -0.015 0.000 2.786 353 R HA 0.000 4.342 4.340 0.003 0.000 0.208 353 R CA 0.000 56.147 56.100 0.078 0.000 0.921 353 R CB 0.000 30.401 30.300 0.168 0.000 0.687 353 R HN 0.000 nan 8.270 nan 0.000 0.535