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 3cak_1_B DATA FIRST_RESID 35 DATA SEQUENCE DRINTVRGPI TISEAGFTLT HEHICGSSAG FLRAWPEFFG SRKALAEKAV DATA SEQUENCE RGLRRARAAG VRTIVDVSTF DIGRDVSLLA EVSRAADVHI VAATGLWFDP DATA SEQUENCE PLSMRLRSVE ELTQFFLREI QYGIEDTGIR AGIIXVATTG KATPFQELVL DATA SEQUENCE KAAARASLAT GVPVTTHTAA SQRDGEQQAA IFESEGLSPS RVCIGHSDDT DATA SEQUENCE DDLSYLTALA ARGYLIGLDH IPHSAIGLED NASASALLGI RSWQTRALLI DATA SEQUENCE KALIDQGYMK QILVSNDWLF GFSSYVTNIM DVMDRVNPDG MAFIPLRVIP DATA SEQUENCE FLREKGVPQE TLAGITVTNP ARFLSPTLRA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 35 D C 0.000 176.274 176.300 -0.043 0.000 2.045 35 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 35 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 36 R N 0.641 121.112 120.500 -0.050 0.000 2.744 36 R HA 0.639 4.997 4.340 0.029 0.000 0.279 36 R C -0.646 175.613 176.300 -0.068 0.000 0.977 36 R CA -0.577 55.489 56.100 -0.057 0.000 0.906 36 R CB 2.073 32.342 30.300 -0.052 0.000 1.197 36 R HN 0.059 nan 8.270 nan 0.000 0.463 37 I N 2.163 122.686 120.570 -0.078 0.000 2.378 37 I HA 0.231 4.419 4.170 0.029 0.000 0.291 37 I C -0.013 176.056 176.117 -0.081 0.000 0.992 37 I CA -0.841 60.408 61.300 -0.084 0.000 1.154 37 I CB 1.434 39.382 38.000 -0.087 0.000 1.315 37 I HN 0.189 nan 8.210 nan 0.000 0.448 38 N N 4.637 123.294 118.700 -0.072 0.000 2.475 38 N HA 0.192 4.950 4.740 0.029 0.000 0.267 38 N C -0.064 175.415 175.510 -0.051 0.000 1.169 38 N CA 0.106 53.120 53.050 -0.060 0.000 0.947 38 N CB 1.063 39.516 38.487 -0.057 0.000 1.061 38 N HN 0.709 nan 8.380 nan 0.000 0.466 39 T N -3.165 111.366 114.554 -0.038 0.000 2.888 39 T HA 0.342 4.710 4.350 0.029 0.000 0.288 39 T C 1.261 175.961 174.700 0.001 0.000 1.063 39 T CA -0.786 61.308 62.100 -0.011 0.000 1.010 39 T CB 0.711 69.587 68.868 0.012 0.000 1.214 39 T HN 0.111 nan 8.240 nan 0.000 0.533 40 V N -1.189 118.736 119.914 0.019 0.000 3.305 40 V HA 0.255 4.392 4.120 0.029 0.000 0.269 40 V C 1.478 177.582 176.094 0.018 0.000 1.157 40 V CA 0.659 62.968 62.300 0.014 0.000 1.157 40 V CB -1.247 30.587 31.823 0.019 0.000 0.772 40 V HN 0.805 nan 8.190 nan 0.000 0.498 41 R N 1.068 121.587 120.500 0.032 0.000 2.586 41 R HA 0.554 4.912 4.340 0.029 0.000 0.336 41 R C 0.849 177.159 176.300 0.017 0.000 1.060 41 R CA 0.433 56.552 56.100 0.031 0.000 1.079 41 R CB 0.643 30.977 30.300 0.057 0.000 1.317 41 R HN 0.714 nan 8.270 nan 0.000 0.568 42 G N 1.644 110.443 108.800 -0.002 0.000 2.566 42 G HA2 -0.177 3.801 3.960 0.029 0.000 0.599 42 G HA3 -0.177 3.801 3.960 0.029 0.000 0.599 42 G C -2.932 171.949 174.900 -0.031 0.000 1.292 42 G CA -1.325 43.765 45.100 -0.017 0.000 0.922 42 G HN -0.071 nan 8.290 nan 0.000 0.514 43 P HA 0.496 nan 4.420 nan 0.000 0.271 43 P C 0.185 177.441 177.300 -0.073 0.000 1.216 43 P CA -0.029 63.038 63.100 -0.055 0.000 0.771 43 P CB 0.614 32.286 31.700 -0.046 0.000 0.864 44 I N -1.037 119.467 120.570 -0.111 0.000 2.846 44 I HA 0.685 4.872 4.170 0.029 0.000 0.307 44 I C 0.109 176.155 176.117 -0.117 0.000 1.053 44 I CA -0.991 60.218 61.300 -0.152 0.000 1.050 44 I CB 2.336 40.129 38.000 -0.344 0.000 1.239 44 I HN 0.243 nan 8.210 nan 0.000 0.439 45 T N 0.612 115.108 114.554 -0.096 0.000 2.816 45 T HA 0.387 4.755 4.350 0.029 0.000 0.282 45 T C 1.003 175.663 174.700 -0.067 0.000 0.993 45 T CA -0.377 61.684 62.100 -0.066 0.000 0.994 45 T CB 1.371 70.214 68.868 -0.041 0.000 1.025 45 T HN 0.645 nan 8.240 nan 0.000 0.529 46 I N 0.907 121.450 120.570 -0.045 0.000 2.226 46 I HA -0.164 4.023 4.170 0.029 0.000 0.245 46 I C 2.986 179.092 176.117 -0.018 0.000 1.100 46 I CA 1.625 62.906 61.300 -0.032 0.000 1.374 46 I CB -0.445 37.542 38.000 -0.023 0.000 1.057 46 I HN 0.882 nan 8.210 nan 0.000 0.413 47 S N 0.374 116.067 115.700 -0.012 0.000 2.370 47 S HA -0.262 4.225 4.470 0.029 0.000 0.226 47 S C 1.919 176.529 174.600 0.017 0.000 1.033 47 S CA 1.779 59.982 58.200 0.005 0.000 1.011 47 S CB -0.286 62.918 63.200 0.006 0.000 0.852 47 S HN 0.455 nan 8.310 nan 0.000 0.457 48 E N 0.492 120.690 120.200 -0.003 0.000 2.204 48 E HA -0.051 4.316 4.350 0.029 0.000 0.195 48 E C 2.348 178.967 176.600 0.032 0.000 0.990 48 E CA 0.819 57.228 56.400 0.016 0.000 0.821 48 E CB -0.299 29.366 29.700 -0.060 0.000 0.750 48 E HN 0.664 nan 8.360 nan 0.000 0.477 49 A N 1.326 124.132 122.820 -0.024 0.000 1.908 49 A HA -0.031 4.307 4.320 0.029 0.000 0.218 49 A C 1.659 179.320 177.584 0.128 0.000 1.181 49 A CA 1.470 53.522 52.037 0.024 0.000 0.627 49 A CB -1.198 17.799 19.000 -0.005 0.000 0.818 49 A HN 0.368 nan 8.150 nan 0.000 0.445 50 G N -1.252 107.609 108.800 0.102 0.000 2.582 50 G HA2 -0.272 3.706 3.960 0.029 0.000 0.300 50 G HA3 -0.272 3.706 3.960 0.029 0.000 0.300 50 G C 0.083 175.086 174.900 0.171 0.000 1.300 50 G CA 0.182 45.361 45.100 0.132 0.000 0.959 50 G HN 1.140 nan 8.290 nan 0.000 0.548 51 F N 2.680 122.659 119.950 0.048 0.000 2.571 51 F HA 0.454 4.998 4.527 0.028 0.000 0.390 51 F C 0.933 176.766 175.800 0.055 0.000 1.043 51 F CA 0.822 58.848 58.000 0.043 0.000 1.164 51 F CB 0.158 39.178 39.000 0.033 0.000 1.049 51 F HN 0.420 nan 8.300 nan 0.000 0.552 52 T N 8.012 122.679 114.554 0.189 0.000 2.809 52 T HA 0.423 4.790 4.350 0.029 0.000 0.284 52 T C -0.256 174.541 174.700 0.161 0.000 0.992 52 T CA -0.629 61.584 62.100 0.189 0.000 0.957 52 T CB 0.904 69.832 68.868 0.100 0.000 0.942 52 T HN 0.371 nan 8.240 nan 0.000 0.439 53 L N 3.698 125.059 121.223 0.231 0.000 2.315 53 L HA 0.271 4.628 4.340 0.029 0.000 0.283 53 L C 1.818 178.764 176.870 0.125 0.000 1.089 53 L CA -0.422 54.530 54.840 0.187 0.000 0.833 53 L CB 0.636 42.819 42.059 0.207 0.000 1.170 53 L HN 0.838 nan 8.230 nan 0.000 0.442 54 T N -1.924 112.692 114.554 0.103 0.000 3.081 54 T HA -0.011 4.357 4.350 0.029 0.000 0.250 54 T C 0.435 175.196 174.700 0.101 0.000 1.100 54 T CA 0.252 62.407 62.100 0.091 0.000 1.038 54 T CB -0.264 68.639 68.868 0.058 0.000 0.962 54 T HN 0.623 nan 8.240 nan 0.000 0.516 55 H N 0.608 119.676 119.070 -0.004 0.000 3.162 55 H HA 0.464 5.037 4.556 0.029 0.000 0.309 55 H C -1.117 174.166 175.328 -0.075 0.000 1.156 55 H CA -0.551 55.463 56.048 -0.057 0.000 1.586 55 H CB 0.626 30.370 29.762 -0.030 0.000 1.740 55 H HN 0.050 nan 8.280 nan 0.000 0.525 56 E N 2.542 122.658 120.200 -0.139 0.000 2.456 56 E HA 0.362 4.730 4.350 0.029 0.000 0.276 56 E C -0.957 175.329 176.600 -0.523 0.000 0.981 56 E CA -0.941 55.381 56.400 -0.129 0.000 0.814 56 E CB 2.132 31.836 29.700 0.007 0.000 1.382 56 E HN 0.585 nan 8.360 nan 0.000 0.459 57 H N 0.670 119.687 119.070 -0.089 0.000 2.856 57 H HA 0.266 4.840 4.556 0.031 0.000 0.355 57 H C 0.995 176.242 175.328 -0.134 0.000 1.079 57 H CA -0.505 55.448 56.048 -0.158 0.000 1.240 57 H CB 1.670 31.271 29.762 -0.269 0.000 1.701 57 H HN 0.281 nan 8.280 nan 0.000 0.527 58 I N 0.695 121.311 120.570 0.078 0.000 2.202 58 I HA -0.134 4.053 4.170 0.029 0.000 0.242 58 I C 1.252 177.427 176.117 0.096 0.000 1.091 58 I CA 1.247 62.656 61.300 0.181 0.000 1.368 58 I CB -0.135 37.958 38.000 0.156 0.000 1.058 58 I HN 0.356 nan 8.210 nan 0.000 0.410 59 C N 0.973 120.263 119.300 -0.016 0.000 2.607 59 C HA 0.699 5.176 4.460 0.029 0.000 0.350 59 C C 0.365 175.240 174.990 -0.192 0.000 1.101 59 C CA -0.670 58.290 59.018 -0.096 0.000 1.282 59 C CB 0.357 27.996 27.740 -0.168 0.000 1.825 59 C HN 0.526 nan 8.230 nan 0.000 0.460 60 G N 4.102 112.710 108.800 -0.320 0.000 2.393 60 G HA2 0.531 4.508 3.960 0.029 0.000 0.311 60 G HA3 0.531 4.508 3.960 0.029 0.000 0.311 60 G C -0.042 174.743 174.900 -0.192 0.000 1.067 60 G CA 0.382 45.169 45.100 -0.522 0.000 1.000 60 G HN 1.028 nan 8.290 nan 0.000 0.422 61 S N 1.286 116.858 115.700 -0.214 0.000 3.952 61 S HA 0.840 5.327 4.470 0.029 0.000 0.293 61 S C -0.175 174.312 174.600 -0.188 0.000 1.090 61 S CA -0.357 57.772 58.200 -0.120 0.000 1.264 61 S CB 1.149 64.393 63.200 0.073 0.000 1.393 61 S HN 0.592 nan 8.310 nan 0.000 0.757 62 S N 0.409 116.029 115.700 -0.134 0.000 2.588 62 S HA 0.766 5.253 4.470 0.029 0.000 0.275 62 S C -0.791 173.761 174.600 -0.079 0.000 1.130 62 S CA -0.211 57.924 58.200 -0.108 0.000 0.855 62 S CB 1.452 64.588 63.200 -0.106 0.000 1.116 62 S HN 1.092 nan 8.310 nan 0.000 0.472 63 A N 0.690 123.366 122.820 -0.241 0.000 2.580 63 A HA 0.445 4.782 4.320 0.029 0.000 0.244 63 A C 1.558 179.096 177.584 -0.076 0.000 1.045 63 A CA 0.845 52.655 52.037 -0.378 0.000 0.761 63 A CB -1.301 17.170 19.000 -0.881 0.000 0.962 63 A HN 2.112 nan 8.150 nan 0.000 0.512 64 G N 1.387 110.182 108.800 -0.008 0.000 2.212 64 G HA2 -0.374 3.604 3.960 0.029 0.000 0.266 64 G HA3 -0.374 3.604 3.960 0.029 0.000 0.266 64 G C 0.767 175.757 174.900 0.151 0.000 0.978 64 G CA 1.072 46.220 45.100 0.080 0.000 0.632 64 G HN 1.342 nan 8.290 nan 0.000 0.537 65 F N 0.505 120.482 119.950 0.045 0.000 2.187 65 F HA 0.315 4.838 4.527 -0.006 0.000 0.295 65 F C 2.386 178.311 175.800 0.208 0.000 1.091 65 F CA 1.714 59.785 58.000 0.120 0.000 1.308 65 F CB -0.187 38.858 39.000 0.076 0.000 1.030 65 F HN 0.179 nan 8.300 nan 0.000 0.487 66 L N 1.214 122.645 121.223 0.348 0.000 2.079 66 L HA -0.184 4.174 4.340 0.029 0.000 0.210 66 L C 2.291 179.241 176.870 0.132 0.000 1.081 66 L CA 1.844 56.834 54.840 0.249 0.000 0.752 66 L CB -0.706 41.384 42.059 0.053 0.000 0.896 66 L HN 0.087 nan 8.230 nan 0.000 0.433 67 R N -0.907 119.646 120.500 0.089 0.000 2.161 67 R HA 0.106 4.463 4.340 0.029 0.000 0.213 67 R C 2.119 178.447 176.300 0.046 0.000 1.055 67 R CA 0.923 57.061 56.100 0.064 0.000 0.996 67 R CB -0.455 29.878 30.300 0.055 0.000 0.901 67 R HN 0.470 nan 8.270 nan 0.000 0.456 68 A N 0.138 122.968 122.820 0.018 0.000 1.970 68 A HA -0.096 4.242 4.320 0.029 0.000 0.216 68 A C 0.656 178.229 177.584 -0.019 0.000 1.170 68 A CA 0.557 52.579 52.037 -0.025 0.000 0.645 68 A CB -0.024 18.949 19.000 -0.046 0.000 0.816 68 A HN 0.448 nan 8.150 nan 0.000 0.447 69 W N 0.686 121.802 121.300 -0.306 0.000 1.290 69 W HA 0.370 5.034 4.660 0.007 0.000 0.304 69 W C -2.588 173.886 176.519 -0.076 0.000 0.858 69 W CA -2.191 54.965 57.345 -0.316 0.000 1.894 69 W CB 0.964 29.997 29.460 -0.711 0.000 1.934 69 W HN 0.158 nan 8.180 nan 0.000 0.472 70 P HA -0.171 nan 4.420 nan 0.000 0.220 70 P C 0.836 178.352 177.300 0.359 0.000 1.148 70 P CA 1.697 65.012 63.100 0.358 0.000 0.803 70 P CB 0.490 32.317 31.700 0.211 0.000 0.782 71 E N -0.905 119.473 120.200 0.296 0.000 2.338 71 E HA -0.114 4.254 4.350 0.029 0.000 0.197 71 E C 1.580 178.188 176.600 0.013 0.000 1.007 71 E CA 0.421 56.940 56.400 0.197 0.000 0.849 71 E CB -1.209 28.637 29.700 0.242 0.000 0.774 71 E HN 0.238 nan 8.360 nan 0.000 0.506 72 F N -0.088 119.635 119.950 -0.378 0.000 2.192 72 F HA -0.188 4.371 4.527 0.054 0.000 0.301 72 F C 0.874 176.304 175.800 -0.616 0.000 1.079 72 F CA 1.205 58.730 58.000 -0.790 0.000 1.303 72 F CB 0.066 38.340 39.000 -1.210 0.000 1.024 72 F HN -0.019 nan 8.300 nan 0.000 0.494 73 F N -0.050 119.922 119.950 0.037 0.000 2.639 73 F HA 0.382 4.918 4.527 0.015 0.000 0.300 73 F C 1.604 177.395 175.800 -0.016 0.000 1.109 73 F CA 0.393 58.416 58.000 0.039 0.000 1.335 73 F CB 0.145 39.239 39.000 0.157 0.000 1.014 73 F HN 0.156 nan 8.300 nan 0.000 0.537 74 G N 0.650 109.473 108.800 0.039 0.000 4.526 74 G HA2 -0.282 3.695 3.960 0.029 0.000 0.217 74 G HA3 -0.282 3.695 3.960 0.029 0.000 0.217 74 G C 0.305 175.263 174.900 0.097 0.000 1.428 74 G CA 0.203 45.330 45.100 0.045 0.000 0.928 74 G HN 0.820 nan 8.290 nan 0.000 0.639 75 S N -1.299 114.486 115.700 0.141 0.000 2.611 75 S HA 0.705 5.192 4.470 0.029 0.000 0.268 75 S C 0.377 175.063 174.600 0.144 0.000 1.156 75 S CA 0.564 58.847 58.200 0.138 0.000 0.817 75 S CB 1.829 65.080 63.200 0.085 0.000 1.122 75 S HN 0.838 nan 8.310 nan 0.000 0.466 76 R N 0.986 121.554 120.500 0.113 0.000 2.091 76 R HA -0.082 4.275 4.340 0.029 0.000 0.238 76 R C 2.139 178.459 176.300 0.033 0.000 1.136 76 R CA 1.872 58.007 56.100 0.058 0.000 0.959 76 R CB -0.466 29.860 30.300 0.043 0.000 0.856 76 R HN 0.774 nan 8.270 nan 0.000 0.437 77 K N -0.209 120.213 120.400 0.037 0.000 2.063 77 K HA -0.162 4.175 4.320 0.029 0.000 0.208 77 K C 1.889 178.502 176.600 0.021 0.000 1.048 77 K CA 1.589 57.889 56.287 0.022 0.000 0.928 77 K CB -0.159 32.354 32.500 0.022 0.000 0.713 77 K HN 0.275 nan 8.250 nan 0.000 0.442 78 A N 1.105 123.950 122.820 0.041 0.000 1.898 78 A HA -0.140 4.198 4.320 0.029 0.000 0.216 78 A C 2.024 179.635 177.584 0.044 0.000 1.181 78 A CA 1.289 53.352 52.037 0.044 0.000 0.620 78 A CB -0.593 18.444 19.000 0.063 0.000 0.819 78 A HN 0.388 nan 8.150 nan 0.000 0.442 79 L N -0.060 121.199 121.223 0.060 0.000 2.017 79 L HA -0.088 4.270 4.340 0.029 0.000 0.208 79 L C 2.650 179.514 176.870 -0.010 0.000 1.073 79 L CA 2.383 57.249 54.840 0.044 0.000 0.745 79 L CB -0.895 41.154 42.059 -0.017 0.000 0.894 79 L HN 0.336 nan 8.230 nan 0.000 0.432 80 A N -0.755 122.049 122.820 -0.026 0.000 1.883 80 A HA -0.249 4.089 4.320 0.029 0.000 0.217 80 A C 2.170 179.707 177.584 -0.080 0.000 1.186 80 A CA 1.924 53.930 52.037 -0.051 0.000 0.624 80 A CB -0.745 18.234 19.000 -0.035 0.000 0.822 80 A HN 0.632 nan 8.150 nan 0.000 0.444 81 E N -0.573 119.594 120.200 -0.054 0.000 2.077 81 E HA -0.221 4.147 4.350 0.029 0.000 0.193 81 E C 2.107 178.646 176.600 -0.101 0.000 0.989 81 E CA 1.443 57.805 56.400 -0.064 0.000 0.800 81 E CB -0.132 29.549 29.700 -0.031 0.000 0.746 81 E HN 0.679 nan 8.360 nan 0.000 0.452 82 K N 0.713 121.062 120.400 -0.086 0.000 2.057 82 K HA -0.138 4.199 4.320 0.029 0.000 0.207 82 K C 2.115 178.484 176.600 -0.384 0.000 1.049 82 K CA 1.206 57.429 56.287 -0.106 0.000 0.931 82 K CB -0.089 32.427 32.500 0.027 0.000 0.714 82 K HN 0.087 nan 8.250 nan 0.000 0.440 83 A N 0.551 123.073 122.820 -0.497 0.000 1.930 83 A HA -0.081 4.257 4.320 0.029 0.000 0.217 83 A C 2.211 179.364 177.584 -0.718 0.000 1.175 83 A CA 1.445 52.838 52.037 -1.074 0.000 0.627 83 A CB -0.518 18.229 19.000 -0.423 0.000 0.815 83 A HN 0.175 nan 8.150 nan 0.000 0.443 84 V N 0.094 119.797 119.914 -0.352 0.000 2.307 84 V HA -0.260 3.878 4.120 0.029 0.000 0.245 84 V C 2.630 178.599 176.094 -0.208 0.000 1.045 84 V CA 2.168 64.337 62.300 -0.219 0.000 1.024 84 V CB -0.807 30.938 31.823 -0.129 0.000 0.651 84 V HN 0.523 nan 8.190 nan 0.000 0.449 85 R N 0.101 120.480 120.500 -0.201 0.000 2.091 85 R HA -0.142 4.216 4.340 0.029 0.000 0.238 85 R C 2.446 178.670 176.300 -0.127 0.000 1.136 85 R CA 1.629 57.650 56.100 -0.132 0.000 0.959 85 R CB -0.851 29.395 30.300 -0.089 0.000 0.856 85 R HN 0.600 nan 8.270 nan 0.000 0.437 86 G N 0.870 109.528 108.800 -0.237 0.000 2.402 86 G HA2 -0.189 3.789 3.960 0.029 0.000 0.216 86 G HA3 -0.189 3.789 3.960 0.029 0.000 0.216 86 G C 1.459 176.372 174.900 0.021 0.000 1.162 86 G CA 0.247 45.317 45.100 -0.051 0.000 0.777 86 G HN 0.115 nan 8.290 nan 0.000 0.539 87 L N -0.272 120.887 121.223 -0.108 0.000 2.093 87 L HA -0.002 4.356 4.340 0.029 0.000 0.208 87 L C 3.154 180.010 176.870 -0.023 0.000 1.085 87 L CA 0.782 55.626 54.840 0.007 0.000 0.755 87 L CB -0.256 41.787 42.059 -0.027 0.000 0.904 87 L HN 0.141 nan 8.230 nan 0.000 0.435 88 R N -0.378 120.087 120.500 -0.059 0.000 2.092 88 R HA -0.114 4.244 4.340 0.029 0.000 0.231 88 R C 2.434 178.708 176.300 -0.043 0.000 1.119 88 R CA 1.104 57.173 56.100 -0.052 0.000 0.970 88 R CB -0.209 30.057 30.300 -0.058 0.000 0.864 88 R HN 0.324 nan 8.270 nan 0.000 0.440 89 R N 0.251 120.732 120.500 -0.032 0.000 2.075 89 R HA -0.060 4.298 4.340 0.029 0.000 0.232 89 R C 2.365 178.641 176.300 -0.041 0.000 1.126 89 R CA 1.323 57.406 56.100 -0.030 0.000 0.963 89 R CB -0.365 29.927 30.300 -0.013 0.000 0.858 89 R HN 0.195 nan 8.270 nan 0.000 0.435 90 A N 1.188 123.997 122.820 -0.017 0.000 1.908 90 A HA -0.217 4.121 4.320 0.029 0.000 0.218 90 A C 2.143 179.669 177.584 -0.098 0.000 1.181 90 A CA 1.417 53.427 52.037 -0.045 0.000 0.627 90 A CB -0.503 18.512 19.000 0.025 0.000 0.818 90 A HN 0.217 nan 8.150 nan 0.000 0.445 91 R N -0.635 119.822 120.500 -0.071 0.000 2.075 91 R HA -0.072 4.285 4.340 0.029 0.000 0.232 91 R C 2.360 178.603 176.300 -0.096 0.000 1.126 91 R CA 1.264 57.314 56.100 -0.085 0.000 0.963 91 R CB -0.392 29.869 30.300 -0.065 0.000 0.858 91 R HN 0.466 nan 8.270 nan 0.000 0.435 92 A N 0.533 123.305 122.820 -0.080 0.000 1.978 92 A HA -0.107 4.231 4.320 0.029 0.000 0.220 92 A C 2.088 179.614 177.584 -0.097 0.000 1.170 92 A CA 1.733 53.725 52.037 -0.074 0.000 0.636 92 A CB -0.439 18.525 19.000 -0.059 0.000 0.810 92 A HN 0.486 nan 8.150 nan 0.000 0.448 93 A N -2.412 120.329 122.820 -0.130 0.000 2.251 93 A HA 0.439 4.776 4.320 0.029 0.000 0.209 93 A C 1.642 179.067 177.584 -0.265 0.000 1.187 93 A CA 1.254 53.189 52.037 -0.170 0.000 0.823 93 A CB -0.515 18.381 19.000 -0.175 0.000 0.846 93 A HN 1.737 nan 8.150 nan 0.000 0.486 94 G N -2.029 106.607 108.800 -0.273 0.000 2.296 94 G HA2 -0.140 3.838 3.960 0.029 0.000 0.188 94 G HA3 -0.140 3.838 3.960 0.029 0.000 0.188 94 G C 0.138 174.776 174.900 -0.436 0.000 1.000 94 G CA -0.087 44.814 45.100 -0.333 0.000 0.672 94 G HN 0.585 nan 8.290 nan 0.000 0.483 95 V N 2.009 121.650 119.914 -0.455 0.000 2.637 95 V HA 0.432 4.569 4.120 0.029 0.000 0.296 95 V C 1.429 177.500 176.094 -0.038 0.000 1.046 95 V CA 0.206 62.348 62.300 -0.264 0.000 1.066 95 V CB 1.457 33.194 31.823 -0.143 0.000 0.968 95 V HN 0.312 nan 8.190 nan 0.000 0.483 96 R N 1.569 122.130 120.500 0.101 0.000 2.369 96 R HA 0.255 4.613 4.340 0.029 0.000 0.210 96 R C 0.073 176.462 176.300 0.148 0.000 0.881 96 R CA 0.279 56.438 56.100 0.099 0.000 1.031 96 R CB 0.968 31.362 30.300 0.157 0.000 1.184 96 R HN 0.714 nan 8.270 nan 0.000 0.581 97 T N 1.726 116.398 114.554 0.196 0.000 2.933 97 T HA 0.563 4.931 4.350 0.029 0.000 0.305 97 T C -0.379 174.421 174.700 0.167 0.000 1.092 97 T CA -0.611 61.612 62.100 0.205 0.000 1.008 97 T CB 2.348 71.340 68.868 0.208 0.000 1.102 97 T HN 0.157 nan 8.240 nan 0.000 0.469 98 I N -0.688 119.963 120.570 0.135 0.000 2.646 98 I HA 0.877 5.065 4.170 0.029 0.000 0.299 98 I C -1.083 175.076 176.117 0.069 0.000 1.036 98 I CA -1.284 60.082 61.300 0.109 0.000 1.074 98 I CB 1.861 39.926 38.000 0.108 0.000 1.258 98 I HN 0.286 nan 8.210 nan 0.000 0.430 99 V N 4.014 123.951 119.914 0.039 0.000 2.333 99 V HA 0.218 4.356 4.120 0.029 0.000 0.274 99 V C -0.261 175.779 176.094 -0.090 0.000 1.028 99 V CA -0.222 62.072 62.300 -0.011 0.000 0.851 99 V CB 0.824 32.650 31.823 0.004 0.000 1.000 99 V HN 0.732 nan 8.190 nan 0.000 0.456 100 D N 4.493 124.835 120.400 -0.096 0.000 2.365 100 D HA 0.116 4.773 4.640 0.029 0.000 0.237 100 D C 0.800 176.962 176.300 -0.230 0.000 1.190 100 D CA -0.272 53.626 54.000 -0.169 0.000 0.867 100 D CB 1.785 42.541 40.800 -0.073 0.000 1.050 100 D HN 0.450 nan 8.370 nan 0.000 0.491 101 V N 1.580 121.232 119.914 -0.437 0.000 3.490 101 V HA 0.216 4.354 4.120 0.029 0.000 0.315 101 V C 0.501 176.456 176.094 -0.232 0.000 1.284 101 V CA -0.567 61.505 62.300 -0.380 0.000 1.233 101 V CB -0.838 30.638 31.823 -0.579 0.000 1.101 101 V HN 0.284 nan 8.190 nan 0.000 0.425 102 S N 2.813 118.434 115.700 -0.132 0.000 2.488 102 S HA 0.372 4.859 4.470 0.029 0.000 0.278 102 S C 0.897 175.463 174.600 -0.056 0.000 1.259 102 S CA 0.281 58.450 58.200 -0.051 0.000 1.061 102 S CB 0.575 63.767 63.200 -0.012 0.000 0.910 102 S HN 0.889 nan 8.310 nan 0.000 0.491 103 T N 0.866 115.393 114.554 -0.046 0.000 2.810 103 T HA 0.366 4.734 4.350 0.029 0.000 0.277 103 T C 1.032 175.813 174.700 0.135 0.000 0.973 103 T CA -0.786 61.360 62.100 0.077 0.000 0.949 103 T CB 0.111 69.071 68.868 0.153 0.000 1.075 103 T HN 0.372 nan 8.240 nan 0.000 0.537 104 F N 2.172 122.216 119.950 0.158 0.000 2.063 104 F HA -0.279 4.297 4.527 0.082 0.000 0.297 104 F C 2.069 177.950 175.800 0.135 0.000 1.099 104 F CA 2.667 60.784 58.000 0.195 0.000 1.220 104 F CB -0.507 38.692 39.000 0.331 0.000 0.972 104 F HN 0.771 nan 8.300 nan 0.000 0.487 105 D N -0.196 120.253 120.400 0.083 0.000 2.355 105 D HA -0.105 4.552 4.640 0.029 0.000 0.218 105 D C 1.876 178.155 176.300 -0.035 0.000 1.004 105 D CA 0.795 54.790 54.000 -0.007 0.000 0.880 105 D CB -0.830 40.127 40.800 0.262 0.000 0.911 105 D HN 0.498 nan 8.370 nan 0.000 0.528 106 I N 0.442 120.923 120.570 -0.148 0.000 3.684 106 I HA 0.120 4.307 4.170 0.029 0.000 0.304 106 I C 1.385 177.347 176.117 -0.257 0.000 1.278 106 I CA 0.375 61.443 61.300 -0.386 0.000 1.272 106 I CB -0.198 37.433 38.000 -0.615 0.000 1.029 106 I HN 0.134 nan 8.210 nan 0.000 0.458 107 G N 2.388 111.064 108.800 -0.207 0.000 2.198 107 G HA2 -0.340 3.638 3.960 0.029 0.000 0.260 107 G HA3 -0.340 3.638 3.960 0.029 0.000 0.260 107 G C 0.560 175.404 174.900 -0.094 0.000 1.025 107 G CA 0.063 45.070 45.100 -0.155 0.000 0.769 107 G HN 0.520 nan 8.290 nan 0.000 0.507 108 R N 0.387 120.840 120.500 -0.079 0.000 2.474 108 R HA 0.076 4.434 4.340 0.029 0.000 0.290 108 R C -0.972 175.331 176.300 0.006 0.000 0.918 108 R CA 0.988 57.072 56.100 -0.025 0.000 1.130 108 R CB 0.195 30.504 30.300 0.016 0.000 0.881 108 R HN 0.157 nan 8.270 nan 0.000 0.416 109 D N 5.126 125.526 120.400 0.000 0.000 2.438 109 D HA 0.052 4.710 4.640 0.029 0.000 0.257 109 D C 1.219 177.531 176.300 0.019 0.000 1.148 109 D CA -0.532 53.478 54.000 0.017 0.000 0.902 109 D CB 1.431 42.230 40.800 -0.002 0.000 1.062 109 D HN 0.365 nan 8.370 nan 0.000 0.518 110 V N 2.102 122.036 119.914 0.035 0.000 2.594 110 V HA -0.158 3.980 4.120 0.029 0.000 0.253 110 V C 2.057 178.163 176.094 0.020 0.000 1.069 110 V CA 1.914 64.229 62.300 0.026 0.000 1.082 110 V CB -1.072 30.770 31.823 0.031 0.000 0.680 110 V HN 0.487 nan 8.190 nan 0.000 0.469 111 S N 1.432 117.146 115.700 0.023 0.000 2.368 111 S HA -0.206 4.281 4.470 0.029 0.000 0.225 111 S C 1.952 176.558 174.600 0.009 0.000 1.030 111 S CA 1.736 59.946 58.200 0.017 0.000 0.999 111 S CB -0.756 62.457 63.200 0.021 0.000 0.844 111 S HN 0.599 nan 8.310 nan 0.000 0.459 112 L N 0.824 122.049 121.223 0.004 0.000 2.056 112 L HA 0.143 4.500 4.340 0.029 0.000 0.207 112 L C 2.158 179.029 176.870 0.001 0.000 1.078 112 L CA 1.386 56.222 54.840 -0.006 0.000 0.749 112 L CB -0.879 41.167 42.059 -0.022 0.000 0.901 112 L HN 0.240 nan 8.230 nan 0.000 0.433 113 L N 0.328 121.556 121.223 0.009 0.000 1.990 113 L HA -0.195 4.162 4.340 0.029 0.000 0.213 113 L C 2.764 179.643 176.870 0.015 0.000 1.072 113 L CA 2.202 57.053 54.840 0.018 0.000 0.755 113 L CB -1.668 40.403 42.059 0.019 0.000 0.889 113 L HN 0.372 nan 8.230 nan 0.000 0.432 114 A N -1.064 121.764 122.820 0.012 0.000 1.908 114 A HA -0.287 4.051 4.320 0.029 0.000 0.218 114 A C 2.364 179.950 177.584 0.003 0.000 1.181 114 A CA 1.982 54.025 52.037 0.010 0.000 0.627 114 A CB -0.631 18.374 19.000 0.009 0.000 0.818 114 A HN 0.543 nan 8.150 nan 0.000 0.445 115 E N 0.040 120.240 120.200 -0.001 0.000 2.047 115 E HA -0.153 4.214 4.350 0.029 0.000 0.191 115 E C 2.005 178.595 176.600 -0.017 0.000 0.987 115 E CA 2.007 58.402 56.400 -0.008 0.000 0.799 115 E CB -0.205 29.489 29.700 -0.010 0.000 0.752 115 E HN 0.551 nan 8.360 nan 0.000 0.449 116 V N -0.982 118.921 119.914 -0.018 0.000 2.548 116 V HA -0.119 4.019 4.120 0.029 0.000 0.249 116 V C 2.358 178.436 176.094 -0.025 0.000 1.055 116 V CA 1.801 64.082 62.300 -0.032 0.000 1.065 116 V CB -0.472 31.328 31.823 -0.039 0.000 0.681 116 V HN 0.216 nan 8.190 nan 0.000 0.462 117 S N 1.113 116.809 115.700 -0.006 0.000 2.356 117 S HA -0.269 4.218 4.470 0.029 0.000 0.223 117 S C 2.246 176.831 174.600 -0.025 0.000 1.032 117 S CA 1.973 60.169 58.200 -0.005 0.000 1.005 117 S CB -0.494 62.717 63.200 0.019 0.000 0.867 117 S HN 0.700 nan 8.310 nan 0.000 0.449 118 R N 1.693 122.183 120.500 -0.017 0.000 2.080 118 R HA 0.076 4.433 4.340 0.029 0.000 0.236 118 R C 2.271 178.551 176.300 -0.033 0.000 1.137 118 R CA 2.243 58.330 56.100 -0.022 0.000 0.943 118 R CB -1.413 28.880 30.300 -0.013 0.000 0.846 118 R HN 0.404 nan 8.270 nan 0.000 0.431 119 A N -0.058 122.741 122.820 -0.035 0.000 1.902 119 A HA 0.054 4.391 4.320 0.029 0.000 0.217 119 A C 2.266 179.819 177.584 -0.050 0.000 1.181 119 A CA 1.738 53.751 52.037 -0.041 0.000 0.623 119 A CB -0.863 18.111 19.000 -0.045 0.000 0.818 119 A HN 0.527 nan 8.150 nan 0.000 0.443 120 A N -1.732 121.054 122.820 -0.057 0.000 2.218 120 A HA 0.302 4.639 4.320 0.029 0.000 0.209 120 A C 0.776 178.318 177.584 -0.070 0.000 1.168 120 A CA 1.063 53.062 52.037 -0.064 0.000 0.804 120 A CB -0.270 18.691 19.000 -0.066 0.000 0.834 120 A HN 0.516 nan 8.150 nan 0.000 0.482 121 D N -1.276 119.078 120.400 -0.076 0.000 2.723 121 D HA -0.125 4.533 4.640 0.029 0.000 0.236 121 D C -0.759 175.439 176.300 -0.169 0.000 1.138 121 D CA 0.908 54.841 54.000 -0.112 0.000 0.676 121 D CB -1.378 39.366 40.800 -0.093 0.000 1.069 121 D HN 0.181 nan 8.370 nan 0.000 0.430 122 V N 2.131 121.956 119.914 -0.148 0.000 2.588 122 V HA 0.303 4.440 4.120 0.029 0.000 0.304 122 V C 0.377 176.395 176.094 -0.126 0.000 1.042 122 V CA -0.963 61.247 62.300 -0.150 0.000 0.877 122 V CB 1.896 33.696 31.823 -0.039 0.000 0.996 122 V HN 0.211 nan 8.190 nan 0.000 0.425 123 H N 4.874 123.960 119.070 0.028 0.000 2.928 123 H HA 0.375 4.948 4.556 0.028 0.000 0.338 123 H C -0.371 174.974 175.328 0.029 0.000 1.047 123 H CA 0.438 56.500 56.048 0.024 0.000 1.435 123 H CB 0.877 30.653 29.762 0.025 0.000 1.428 123 H HN 0.429 nan 8.280 nan 0.000 0.590 124 I N 3.336 123.993 120.570 0.145 0.000 2.447 124 I HA 0.108 4.296 4.170 0.029 0.000 0.287 124 I C -0.159 175.989 176.117 0.052 0.000 1.023 124 I CA -0.798 60.553 61.300 0.084 0.000 1.083 124 I CB 1.976 40.012 38.000 0.060 0.000 1.245 124 I HN 0.135 nan 8.210 nan 0.000 0.434 125 V N 5.590 125.522 119.914 0.031 0.000 2.461 125 V HA 0.533 4.670 4.120 0.029 0.000 0.275 125 V C 0.686 176.766 176.094 -0.023 0.000 1.047 125 V CA -0.330 61.968 62.300 -0.004 0.000 0.955 125 V CB 1.332 33.146 31.823 -0.014 0.000 0.988 125 V HN 0.842 nan 8.190 nan 0.000 0.471 126 A N 4.326 127.129 122.820 -0.029 0.000 2.269 126 A HA 0.925 5.263 4.320 0.029 0.000 0.319 126 A C 0.127 177.676 177.584 -0.058 0.000 1.110 126 A CA -0.155 51.859 52.037 -0.037 0.000 0.847 126 A CB 1.118 20.106 19.000 -0.019 0.000 1.161 126 A HN 1.238 nan 8.150 nan 0.000 0.497 127 A N 0.052 122.833 122.820 -0.063 0.000 2.355 127 A HA 0.758 5.096 4.320 0.029 0.000 0.324 127 A C 0.156 177.693 177.584 -0.078 0.000 1.117 127 A CA -0.018 51.968 52.037 -0.086 0.000 0.785 127 A CB 1.284 20.223 19.000 -0.102 0.000 1.254 127 A HN 1.064 nan 8.150 nan 0.000 0.453 128 T N -0.360 114.112 114.554 -0.137 0.000 2.855 128 T HA 0.769 5.137 4.350 0.029 0.000 0.275 128 T C 0.617 175.131 174.700 -0.309 0.000 1.022 128 T CA 1.032 63.020 62.100 -0.187 0.000 0.977 128 T CB 0.720 69.439 68.868 -0.248 0.000 1.559 128 T HN 2.654 nan 8.240 nan 0.000 0.600 129 G N -0.340 108.067 108.800 -0.654 0.000 2.582 129 G HA2 0.029 4.006 3.960 0.029 0.000 0.222 129 G HA3 0.029 4.006 3.960 0.029 0.000 0.222 129 G C -1.635 173.245 174.900 -0.033 0.000 1.311 129 G CA -0.296 44.272 45.100 -0.888 0.000 0.915 129 G HN 0.884 nan 8.290 nan 0.000 0.528 130 L N -1.529 119.789 121.223 0.157 0.000 2.445 130 L HA 0.650 5.008 4.340 0.029 0.000 0.262 130 L C 0.030 177.114 176.870 0.357 0.000 0.974 130 L CA -0.797 54.269 54.840 0.377 0.000 0.822 130 L CB 2.182 44.556 42.059 0.525 0.000 1.339 130 L HN 0.839 nan 8.230 nan 0.000 0.409 131 W N 2.339 123.706 121.300 0.111 0.000 2.240 131 W HA 0.356 5.010 4.660 -0.010 0.000 0.576 131 W C 0.752 177.304 176.519 0.054 0.000 1.811 131 W CA -0.239 57.101 57.345 -0.008 0.000 1.962 131 W CB 0.355 29.696 29.460 -0.197 0.000 2.620 131 W HN 0.351 nan 8.180 nan 0.000 0.753 132 F N 0.683 120.319 119.950 -0.523 0.000 2.645 132 F HA 0.302 4.853 4.527 0.039 0.000 0.300 132 F C 0.281 175.884 175.800 -0.329 0.000 1.115 132 F CA -0.465 57.249 58.000 -0.477 0.000 1.355 132 F CB -0.565 38.042 39.000 -0.655 0.000 1.026 132 F HN 0.029 nan 8.300 nan 0.000 0.536 133 D N 2.300 122.637 120.400 -0.104 0.000 2.980 133 D HA 0.244 4.902 4.640 0.029 0.000 0.333 133 D C -2.715 173.672 176.300 0.144 0.000 1.356 133 D CA -2.108 51.926 54.000 0.055 0.000 0.847 133 D CB 0.481 41.342 40.800 0.101 0.000 1.122 133 D HN 0.073 nan 8.370 nan 0.000 0.475 134 P HA 0.254 nan 4.420 nan 0.000 0.275 134 P C -2.612 174.730 177.300 0.070 0.000 1.227 134 P CA -1.112 62.099 63.100 0.185 0.000 0.781 134 P CB 1.128 32.953 31.700 0.209 0.000 0.906 135 P HA 0.226 nan 4.420 nan 0.000 0.282 135 P C 1.227 178.507 177.300 -0.033 0.000 1.287 135 P CA -0.510 62.623 63.100 0.055 0.000 0.792 135 P CB 1.159 32.935 31.700 0.127 0.000 1.163 136 L N -0.201 120.998 121.223 -0.041 0.000 2.042 136 L HA -0.182 4.176 4.340 0.029 0.000 0.210 136 L C 2.546 179.360 176.870 -0.093 0.000 1.076 136 L CA 1.786 56.576 54.840 -0.084 0.000 0.749 136 L CB -0.978 41.050 42.059 -0.051 0.000 0.893 136 L HN 0.360 nan 8.230 nan 0.000 0.432 137 S N -0.959 114.708 115.700 -0.055 0.000 2.442 137 S HA -0.109 4.379 4.470 0.029 0.000 0.236 137 S C 1.887 176.414 174.600 -0.121 0.000 1.007 137 S CA 1.053 59.207 58.200 -0.076 0.000 0.965 137 S CB -0.032 63.133 63.200 -0.058 0.000 0.773 137 S HN 0.282 nan 8.310 nan 0.000 0.504 138 M N 0.631 120.161 119.600 -0.116 0.000 2.412 138 M HA 0.185 4.682 4.480 0.029 0.000 0.263 138 M C 1.906 178.081 176.300 -0.209 0.000 1.122 138 M CA 0.955 56.197 55.300 -0.097 0.000 1.179 138 M CB -0.963 31.651 32.600 0.024 0.000 1.335 138 M HN 0.175 nan 8.290 nan 0.000 0.465 139 R N 0.132 120.316 120.500 -0.527 0.000 2.193 139 R HA -0.025 4.332 4.340 0.029 0.000 0.229 139 R C 1.624 177.628 176.300 -0.494 0.000 1.110 139 R CA 0.721 56.142 56.100 -1.131 0.000 0.988 139 R CB -0.139 29.714 30.300 -0.745 0.000 0.871 139 R HN 0.268 nan 8.270 nan 0.000 0.458 140 L N 0.775 121.875 121.223 -0.204 0.000 2.592 140 L HA 0.086 4.444 4.340 0.029 0.000 0.227 140 L C 0.504 177.381 176.870 0.012 0.000 1.127 140 L CA 0.556 55.354 54.840 -0.070 0.000 0.884 140 L CB -0.250 41.771 42.059 -0.063 0.000 1.065 140 L HN 0.053 nan 8.230 nan 0.000 0.457 141 R N 0.365 120.908 120.500 0.071 0.000 2.500 141 R HA 0.262 4.620 4.340 0.029 0.000 0.275 141 R C 0.642 177.018 176.300 0.126 0.000 1.051 141 R CA -0.097 56.051 56.100 0.081 0.000 1.088 141 R CB 1.172 31.505 30.300 0.054 0.000 1.063 141 R HN 0.091 nan 8.270 nan 0.000 0.511 142 S N -0.366 115.364 115.700 0.049 0.000 2.681 142 S HA 0.068 4.555 4.470 0.029 0.000 0.270 142 S C 1.255 175.849 174.600 -0.010 0.000 1.209 142 S CA -0.695 57.523 58.200 0.030 0.000 0.988 142 S CB 1.169 64.375 63.200 0.009 0.000 1.006 142 S HN 0.392 nan 8.310 nan 0.000 0.558 143 V N 1.058 120.958 119.914 -0.023 0.000 2.407 143 V HA -0.145 3.992 4.120 0.029 0.000 0.248 143 V C 2.380 178.437 176.094 -0.061 0.000 1.055 143 V CA 2.351 64.619 62.300 -0.053 0.000 1.049 143 V CB -1.105 30.700 31.823 -0.031 0.000 0.662 143 V HN 0.959 nan 8.190 nan 0.000 0.455 144 E N -0.408 119.769 120.200 -0.038 0.000 2.072 144 E HA -0.235 4.132 4.350 0.029 0.000 0.191 144 E C 2.174 178.741 176.600 -0.054 0.000 0.985 144 E CA 1.632 58.010 56.400 -0.037 0.000 0.801 144 E CB -0.126 29.561 29.700 -0.021 0.000 0.750 144 E HN 0.720 nan 8.360 nan 0.000 0.452 145 E N 0.711 120.879 120.200 -0.053 0.000 2.051 145 E HA -0.181 4.186 4.350 0.029 0.000 0.192 145 E C 2.219 178.755 176.600 -0.105 0.000 0.991 145 E CA 0.840 57.205 56.400 -0.058 0.000 0.799 145 E CB -0.098 29.576 29.700 -0.043 0.000 0.748 145 E HN 0.212 nan 8.360 nan 0.000 0.449 146 L N 0.756 121.873 121.223 -0.176 0.000 2.079 146 L HA -0.201 4.156 4.340 0.029 0.000 0.210 146 L C 2.581 179.091 176.870 -0.601 0.000 1.081 146 L CA 1.273 55.857 54.840 -0.427 0.000 0.752 146 L CB -0.731 41.040 42.059 -0.480 0.000 0.896 146 L HN 0.184 nan 8.230 nan 0.000 0.433 147 T N -1.204 113.165 114.554 -0.307 0.000 2.746 147 T HA -0.262 4.106 4.350 0.029 0.000 0.267 147 T C 1.880 176.528 174.700 -0.087 0.000 1.039 147 T CA 1.281 63.284 62.100 -0.163 0.000 1.142 147 T CB -0.217 68.618 68.868 -0.054 0.000 0.866 147 T HN 0.326 nan 8.240 nan 0.000 0.444 148 Q N 0.000 119.762 119.800 -0.063 0.000 2.061 148 Q HA -0.152 4.205 4.340 0.029 0.000 0.204 148 Q C 2.160 178.175 176.000 0.026 0.000 0.984 148 Q CA 1.551 57.346 55.803 -0.014 0.000 0.846 148 Q CB -0.400 28.332 28.738 -0.010 0.000 0.902 148 Q HN 0.547 nan 8.270 nan 0.000 0.421 149 F N 0.730 120.601 119.950 -0.131 0.000 2.102 149 F HA -0.219 4.334 4.527 0.043 0.000 0.298 149 F C 1.819 177.698 175.800 0.133 0.000 1.105 149 F CA 1.251 59.217 58.000 -0.057 0.000 1.239 149 F CB -0.592 38.335 39.000 -0.122 0.000 0.991 149 F HN 0.038 nan 8.300 nan 0.000 0.474 150 F N 0.627 120.484 119.950 -0.155 0.000 2.134 150 F HA -0.171 4.367 4.527 0.018 0.000 0.299 150 F C 2.380 178.070 175.800 -0.184 0.000 1.097 150 F CA 0.931 58.792 58.000 -0.231 0.000 1.264 150 F CB -1.675 37.292 39.000 -0.056 0.000 1.001 150 F HN 0.034 nan 8.300 nan 0.000 0.479 151 L N -0.564 120.706 121.223 0.078 0.000 2.083 151 L HA -0.184 4.173 4.340 0.029 0.000 0.209 151 L C 2.779 179.651 176.870 0.005 0.000 1.083 151 L CA 1.165 56.024 54.840 0.032 0.000 0.752 151 L CB -0.585 41.490 42.059 0.027 0.000 0.899 151 L HN 0.058 nan 8.230 nan 0.000 0.433 152 R N 0.803 121.290 120.500 -0.023 0.000 2.083 152 R HA -0.198 4.159 4.340 0.029 0.000 0.237 152 R C 1.983 178.297 176.300 0.023 0.000 1.137 152 R CA 1.892 57.994 56.100 0.003 0.000 0.951 152 R CB -0.210 30.075 30.300 -0.025 0.000 0.851 152 R HN 0.463 nan 8.270 nan 0.000 0.434 153 E N -0.038 120.091 120.200 -0.119 0.000 2.204 153 E HA -0.156 4.211 4.350 0.029 0.000 0.194 153 E C 2.092 178.661 176.600 -0.052 0.000 0.989 153 E CA 1.162 57.496 56.400 -0.110 0.000 0.824 153 E CB -0.032 29.509 29.700 -0.266 0.000 0.756 153 E HN 0.466 nan 8.360 nan 0.000 0.477 154 I N 0.641 121.185 120.570 -0.044 0.000 2.339 154 I HA -0.218 3.969 4.170 0.029 0.000 0.245 154 I C 2.327 178.439 176.117 -0.009 0.000 1.096 154 I CA 1.069 62.348 61.300 -0.034 0.000 1.408 154 I CB -0.014 37.965 38.000 -0.035 0.000 1.092 154 I HN 0.015 nan 8.210 nan 0.000 0.423 155 Q N -1.069 118.746 119.800 0.025 0.000 2.297 155 Q HA -0.080 4.278 4.340 0.029 0.000 0.203 155 Q C 1.688 177.742 176.000 0.089 0.000 0.931 155 Q CA 0.960 56.789 55.803 0.043 0.000 0.885 155 Q CB 0.274 29.041 28.738 0.049 0.000 0.991 155 Q HN 0.491 nan 8.270 nan 0.000 0.498 156 Y N -0.222 120.064 120.300 -0.025 0.000 2.382 156 Y HA 0.367 4.933 4.550 0.027 0.000 0.292 156 Y C 0.560 176.452 175.900 -0.012 0.000 1.151 156 Y CA 1.230 59.322 58.100 -0.014 0.000 1.198 156 Y CB 1.031 39.487 38.460 -0.006 0.000 1.195 156 Y HN 0.007 nan 8.280 nan 0.000 0.530 157 G N 0.246 109.097 108.800 0.086 0.000 2.350 157 G HA2 0.172 4.149 3.960 0.029 0.000 0.305 157 G HA3 0.172 4.149 3.960 0.029 0.000 0.305 157 G C -1.960 173.003 174.900 0.104 0.000 1.479 157 G CA -0.710 44.380 45.100 -0.017 0.000 0.949 157 G HN 0.157 nan 8.290 nan 0.000 0.651 158 I N 1.935 122.539 120.570 0.057 0.000 2.342 158 I HA 0.365 4.552 4.170 0.029 0.000 0.291 158 I C 0.999 177.193 176.117 0.129 0.000 1.010 158 I CA 0.067 61.423 61.300 0.094 0.000 1.308 158 I CB 0.995 39.036 38.000 0.069 0.000 1.400 158 I HN 0.949 nan 8.210 nan 0.000 0.488 159 E N 3.622 123.932 120.200 0.183 0.000 3.374 159 E HA -0.321 4.047 4.350 0.029 0.000 0.319 159 E C -0.083 176.620 176.600 0.172 0.000 1.492 159 E CA 1.702 58.210 56.400 0.180 0.000 1.899 159 E CB -0.450 29.344 29.700 0.157 0.000 1.894 159 E HN 0.928 nan 8.360 nan 0.000 0.484 160 D N 0.160 120.635 120.400 0.126 0.000 2.525 160 D HA 0.056 4.713 4.640 0.029 0.000 0.229 160 D C 0.930 177.256 176.300 0.043 0.000 1.202 160 D CA 0.806 54.867 54.000 0.102 0.000 0.828 160 D CB -0.188 40.668 40.800 0.093 0.000 1.008 160 D HN 0.421 nan 8.370 nan 0.000 0.493 161 T N -4.503 110.069 114.554 0.030 0.000 3.057 161 T HA 0.273 4.640 4.350 0.029 0.000 0.254 161 T C 1.879 176.557 174.700 -0.037 0.000 1.094 161 T CA 0.509 62.611 62.100 0.005 0.000 1.088 161 T CB -0.278 68.601 68.868 0.019 0.000 0.934 161 T HN 0.310 nan 8.240 nan 0.000 0.497 162 G N 1.616 110.364 108.800 -0.086 0.000 2.175 162 G HA2 -0.256 3.722 3.960 0.029 0.000 0.265 162 G HA3 -0.256 3.722 3.960 0.029 0.000 0.265 162 G C 0.100 174.941 174.900 -0.098 0.000 0.979 162 G CA 0.419 45.430 45.100 -0.149 0.000 0.663 162 G HN 0.686 nan 8.290 nan 0.000 0.533 163 I N 0.966 121.505 120.570 -0.052 0.000 2.396 163 I HA 0.291 4.478 4.170 0.029 0.000 0.289 163 I C 1.009 177.105 176.117 -0.035 0.000 1.056 163 I CA -0.299 60.980 61.300 -0.034 0.000 1.365 163 I CB 0.653 38.647 38.000 -0.011 0.000 1.407 163 I HN 0.051 nan 8.210 nan 0.000 0.509 164 R N 4.998 125.473 120.500 -0.042 0.000 2.407 164 R HA 0.626 4.984 4.340 0.029 0.000 0.303 164 R C -0.182 176.092 176.300 -0.043 0.000 0.981 164 R CA -0.735 55.340 56.100 -0.042 0.000 0.905 164 R CB 1.573 31.844 30.300 -0.047 0.000 1.099 164 R HN 0.722 nan 8.270 nan 0.000 0.459 165 A N 1.366 124.156 122.820 -0.050 0.000 2.498 165 A HA 0.287 4.625 4.320 0.029 0.000 0.239 165 A C 1.046 178.585 177.584 -0.075 0.000 1.068 165 A CA 0.244 52.242 52.037 -0.065 0.000 0.766 165 A CB 0.263 19.212 19.000 -0.084 0.000 1.003 165 A HN 0.953 nan 8.150 nan 0.000 0.497 166 G N 0.600 109.351 108.800 -0.082 0.000 3.377 166 G HA2 0.457 4.435 3.960 0.029 0.000 0.257 166 G HA3 0.457 4.435 3.960 0.029 0.000 0.257 166 G C -0.007 174.816 174.900 -0.129 0.000 1.038 166 G CA 0.284 45.325 45.100 -0.098 0.000 0.809 166 G HN 0.704 nan 8.290 nan 0.000 0.526 167 I N -0.199 120.295 120.570 -0.126 0.000 2.984 167 I HA 0.536 4.724 4.170 0.029 0.000 0.303 167 I C -1.363 174.665 176.117 -0.148 0.000 1.381 167 I CA -1.174 60.039 61.300 -0.145 0.000 0.988 167 I CB 2.541 40.479 38.000 -0.104 0.000 1.307 167 I HN -0.113 nan 8.210 nan 0.000 0.460 171 A N 1.005 123.989 122.820 0.273 0.000 2.520 171 A HA 1.048 5.386 4.320 0.029 0.000 0.298 171 A C -0.351 177.364 177.584 0.219 0.000 1.051 171 A CA -0.034 52.192 52.037 0.314 0.000 0.690 171 A CB 1.862 21.052 19.000 0.317 0.000 1.281 171 A HN 2.541 nan 8.150 nan 0.000 0.402 172 T N -1.473 113.215 114.554 0.223 0.000 2.906 172 T HA 0.798 5.166 4.350 0.029 0.000 0.295 172 T C -0.365 174.413 174.700 0.130 0.000 1.075 172 T CA -0.061 62.109 62.100 0.117 0.000 1.005 172 T CB 1.732 70.631 68.868 0.051 0.000 1.136 172 T HN 1.621 nan 8.240 nan 0.000 0.498 173 T N -1.329 113.225 114.554 -0.000 0.000 3.305 173 T HA 0.680 5.048 4.350 0.029 0.000 0.348 173 T C 0.642 175.307 174.700 -0.058 0.000 1.394 173 T CA 0.037 62.107 62.100 -0.051 0.000 1.549 173 T CB -0.205 68.512 68.868 -0.251 0.000 0.962 173 T HN 2.088 nan 8.240 nan 0.000 0.609 174 G N 1.952 110.732 108.800 -0.033 0.000 2.610 174 G HA2 -0.093 3.885 3.960 0.029 0.000 0.304 174 G HA3 -0.093 3.885 3.960 0.029 0.000 0.304 174 G C -0.535 174.346 174.900 -0.033 0.000 1.309 174 G CA -0.643 44.432 45.100 -0.041 0.000 0.906 174 G HN 0.843 nan 8.290 nan 0.000 0.521 175 K N 0.552 120.932 120.400 -0.034 0.000 2.511 175 K HA 0.454 4.792 4.320 0.029 0.000 0.280 175 K C 0.984 177.570 176.600 -0.024 0.000 1.008 175 K CA 0.407 56.675 56.287 -0.031 0.000 1.050 175 K CB 0.115 32.598 32.500 -0.028 0.000 0.889 175 K HN 1.650 nan 8.250 nan 0.000 0.484 176 A N 3.884 126.688 122.820 -0.027 0.000 2.540 176 A HA 0.074 4.412 4.320 0.029 0.000 0.239 176 A C 0.401 177.986 177.584 0.002 0.000 1.061 176 A CA 0.202 52.229 52.037 -0.016 0.000 0.758 176 A CB -0.150 18.827 19.000 -0.039 0.000 0.991 176 A HN 0.889 nan 8.150 nan 0.000 0.502 177 T N 1.003 115.574 114.554 0.028 0.000 2.813 177 T HA 0.312 4.679 4.350 0.029 0.000 0.297 177 T C -1.761 172.973 174.700 0.058 0.000 1.036 177 T CA -0.893 61.238 62.100 0.053 0.000 1.044 177 T CB 0.275 69.199 68.868 0.094 0.000 0.993 177 T HN 0.367 nan 8.240 nan 0.000 0.535 178 P HA -0.078 nan 4.420 nan 0.000 0.216 178 P C 1.208 178.565 177.300 0.094 0.000 1.153 178 P CA 0.793 63.933 63.100 0.067 0.000 0.858 178 P CB -0.139 31.607 31.700 0.077 0.000 0.789 179 F N 0.513 120.477 119.950 0.022 0.000 2.146 179 F HA -0.174 4.376 4.527 0.037 0.000 0.298 179 F C 2.146 177.980 175.800 0.057 0.000 1.096 179 F CA 1.600 59.623 58.000 0.037 0.000 1.275 179 F CB -0.833 38.191 39.000 0.040 0.000 1.008 179 F HN -0.108 nan 8.300 nan 0.000 0.480 180 Q N 0.094 119.878 119.800 -0.027 0.000 2.170 180 Q HA -0.200 4.158 4.340 0.029 0.000 0.203 180 Q C 2.072 177.999 176.000 -0.122 0.000 0.976 180 Q CA 1.808 57.556 55.803 -0.091 0.000 0.858 180 Q CB -0.288 28.470 28.738 0.034 0.000 0.907 180 Q HN 0.564 nan 8.270 nan 0.000 0.433 181 E N 0.647 120.794 120.200 -0.088 0.000 2.085 181 E HA -0.203 4.165 4.350 0.029 0.000 0.194 181 E C 2.046 178.588 176.600 -0.097 0.000 0.994 181 E CA 1.022 57.372 56.400 -0.083 0.000 0.801 181 E CB -0.191 29.480 29.700 -0.050 0.000 0.743 181 E HN 0.374 nan 8.360 nan 0.000 0.453 182 L N 0.675 121.807 121.223 -0.152 0.000 2.046 182 L HA -0.179 4.178 4.340 0.029 0.000 0.208 182 L C 2.562 179.328 176.870 -0.174 0.000 1.077 182 L CA 0.770 55.511 54.840 -0.166 0.000 0.747 182 L CB -0.622 41.315 42.059 -0.203 0.000 0.896 182 L HN 0.041 nan 8.230 nan 0.000 0.432 183 V N -0.080 119.664 119.914 -0.284 0.000 2.343 183 V HA -0.278 3.860 4.120 0.029 0.000 0.247 183 V C 2.438 178.632 176.094 0.166 0.000 1.051 183 V CA 1.557 63.829 62.300 -0.047 0.000 1.036 183 V CB -0.386 31.395 31.823 -0.069 0.000 0.654 183 V HN 0.247 nan 8.190 nan 0.000 0.451 184 L N -0.413 120.860 121.223 0.083 0.000 2.056 184 L HA -0.123 4.234 4.340 0.029 0.000 0.207 184 L C 2.381 179.393 176.870 0.237 0.000 1.078 184 L CA 1.842 56.782 54.840 0.167 0.000 0.749 184 L CB -0.732 41.259 42.059 -0.114 0.000 0.901 184 L HN 0.248 nan 8.230 nan 0.000 0.433 185 K N -0.862 119.605 120.400 0.112 0.000 2.057 185 K HA -0.091 4.247 4.320 0.029 0.000 0.206 185 K C 2.168 178.854 176.600 0.144 0.000 1.050 185 K CA 1.266 57.625 56.287 0.119 0.000 0.935 185 K CB -0.336 32.192 32.500 0.046 0.000 0.715 185 K HN 0.305 nan 8.250 nan 0.000 0.439 186 A N 1.581 124.480 122.820 0.131 0.000 1.902 186 A HA -0.106 4.231 4.320 0.029 0.000 0.217 186 A C 2.382 180.156 177.584 0.317 0.000 1.181 186 A CA 1.774 53.890 52.037 0.131 0.000 0.623 186 A CB -0.699 18.275 19.000 -0.043 0.000 0.818 186 A HN 0.325 nan 8.150 nan 0.000 0.443 187 A N 0.045 123.125 122.820 0.432 0.000 1.883 187 A HA 0.093 4.431 4.320 0.029 0.000 0.217 187 A C 2.537 180.227 177.584 0.176 0.000 1.186 187 A CA 2.349 54.579 52.037 0.320 0.000 0.624 187 A CB -1.143 18.013 19.000 0.259 0.000 0.822 187 A HN 1.110 nan 8.150 nan 0.000 0.444 188 A N -0.250 122.697 122.820 0.212 0.000 1.908 188 A HA -0.200 4.137 4.320 0.029 0.000 0.218 188 A C 2.256 179.893 177.584 0.087 0.000 1.181 188 A CA 1.714 53.831 52.037 0.134 0.000 0.627 188 A CB -0.484 18.669 19.000 0.255 0.000 0.818 188 A HN 0.581 nan 8.150 nan 0.000 0.445 189 R N -0.582 119.982 120.500 0.107 0.000 2.075 189 R HA -0.031 4.326 4.340 0.029 0.000 0.232 189 R C 2.516 178.854 176.300 0.063 0.000 1.126 189 R CA 1.170 57.313 56.100 0.073 0.000 0.963 189 R CB -0.508 29.830 30.300 0.064 0.000 0.858 189 R HN 0.503 nan 8.270 nan 0.000 0.435 190 A N 0.496 123.376 122.820 0.101 0.000 1.908 190 A HA -0.219 4.118 4.320 0.029 0.000 0.218 190 A C 2.215 179.814 177.584 0.025 0.000 1.181 190 A CA 1.993 54.082 52.037 0.086 0.000 0.627 190 A CB -0.700 18.404 19.000 0.173 0.000 0.818 190 A HN 0.322 nan 8.150 nan 0.000 0.445 191 S N -0.676 115.026 115.700 0.004 0.000 2.368 191 S HA -0.067 4.420 4.470 0.029 0.000 0.224 191 S C 1.891 176.466 174.600 -0.043 0.000 1.029 191 S CA 1.354 59.524 58.200 -0.051 0.000 0.988 191 S CB -0.454 62.690 63.200 -0.093 0.000 0.838 191 S HN 0.480 nan 8.310 nan 0.000 0.462 192 L N 0.789 122.002 121.223 -0.017 0.000 2.201 192 L HA 0.010 4.368 4.340 0.029 0.000 0.212 192 L C 2.636 179.499 176.870 -0.012 0.000 1.105 192 L CA 1.104 55.936 54.840 -0.013 0.000 0.775 192 L CB -0.408 41.654 42.059 0.005 0.000 0.913 192 L HN 0.416 nan 8.230 nan 0.000 0.440 193 A N -1.098 121.719 122.820 -0.005 0.000 2.132 193 A HA -0.046 4.292 4.320 0.029 0.000 0.213 193 A C 2.070 179.645 177.584 -0.014 0.000 1.154 193 A CA 1.412 53.446 52.037 -0.004 0.000 0.753 193 A CB -0.326 18.678 19.000 0.006 0.000 0.826 193 A HN 0.462 nan 8.150 nan 0.000 0.469 194 T N -6.995 107.544 114.554 -0.026 0.000 2.966 194 T HA 0.422 4.790 4.350 0.029 0.000 0.254 194 T C 1.440 176.106 174.700 -0.057 0.000 0.961 194 T CA 1.090 63.169 62.100 -0.036 0.000 0.915 194 T CB 0.290 69.136 68.868 -0.036 0.000 1.186 194 T HN 1.600 nan 8.240 nan 0.000 0.505 195 G N 1.255 110.013 108.800 -0.069 0.000 2.179 195 G HA2 -0.236 3.742 3.960 0.029 0.000 0.260 195 G HA3 -0.236 3.742 3.960 0.029 0.000 0.260 195 G C 0.099 174.917 174.900 -0.137 0.000 0.977 195 G CA 0.037 45.081 45.100 -0.093 0.000 0.641 195 G HN 0.769 nan 8.290 nan 0.000 0.533 196 V N 3.712 123.545 119.914 -0.136 0.000 2.614 196 V HA 0.406 4.544 4.120 0.029 0.000 0.291 196 V C -0.781 175.169 176.094 -0.241 0.000 1.049 196 V CA -0.780 61.410 62.300 -0.182 0.000 1.038 196 V CB 1.368 33.107 31.823 -0.141 0.000 0.980 196 V HN 0.286 nan 8.190 nan 0.000 0.481 197 P HA 0.309 nan 4.420 nan 0.000 0.276 197 P C -1.005 176.118 177.300 -0.295 0.000 1.261 197 P CA -0.264 62.556 63.100 -0.466 0.000 0.800 197 P CB 1.300 32.320 31.700 -1.133 0.000 1.066 198 V N 0.016 119.814 119.914 -0.193 0.000 2.581 198 V HA 0.563 4.700 4.120 0.029 0.000 0.303 198 V C 0.484 176.624 176.094 0.076 0.000 1.041 198 V CA -0.208 62.023 62.300 -0.116 0.000 0.907 198 V CB 1.547 33.193 31.823 -0.295 0.000 0.994 198 V HN 0.673 nan 8.190 nan 0.000 0.442 199 T N 2.329 116.941 114.554 0.095 0.000 2.900 199 T HA 0.697 5.065 4.350 0.029 0.000 0.295 199 T C -0.518 174.266 174.700 0.140 0.000 1.044 199 T CA -0.161 62.032 62.100 0.155 0.000 0.995 199 T CB 1.668 70.638 68.868 0.171 0.000 1.072 199 T HN 1.064 nan 8.240 nan 0.000 0.473 200 T N 1.022 115.661 114.554 0.142 0.000 2.887 200 T HA 0.542 4.910 4.350 0.029 0.000 0.288 200 T C -0.715 174.051 174.700 0.111 0.000 1.021 200 T CA -0.726 61.482 62.100 0.180 0.000 1.000 200 T CB 1.221 70.224 68.868 0.226 0.000 1.034 200 T HN 0.757 nan 8.240 nan 0.000 0.467 201 H N 1.630 120.771 119.070 0.117 0.000 2.580 201 H HA 0.568 5.146 4.556 0.037 0.000 0.322 201 H C 0.305 175.710 175.328 0.129 0.000 1.082 201 H CA 0.012 56.123 56.048 0.106 0.000 1.383 201 H CB 0.803 30.819 29.762 0.423 0.000 1.450 201 H HN 0.988 nan 8.280 nan 0.000 0.505 202 T N 1.916 116.359 114.554 -0.185 0.000 2.924 202 T HA 0.651 5.019 4.350 0.029 0.000 0.291 202 T C -0.233 174.389 174.700 -0.129 0.000 1.045 202 T CA -0.847 61.225 62.100 -0.047 0.000 1.015 202 T CB 1.573 70.444 68.868 0.005 0.000 1.103 202 T HN 0.734 nan 8.240 nan 0.000 0.496 203 A N 1.278 124.092 122.820 -0.011 0.000 2.650 203 A HA 0.679 5.016 4.320 0.029 0.000 0.320 203 A C 1.612 179.170 177.584 -0.042 0.000 1.466 203 A CA -0.256 51.769 52.037 -0.020 0.000 1.099 203 A CB -0.820 18.172 19.000 -0.013 0.000 1.136 203 A HN 1.307 nan 8.150 nan 0.000 0.532 204 A N 1.965 124.765 122.820 -0.032 0.000 2.024 204 A HA -0.103 4.235 4.320 0.029 0.000 0.220 204 A C 2.347 179.821 177.584 -0.184 0.000 1.164 204 A CA 2.097 54.101 52.037 -0.055 0.000 0.643 204 A CB -0.641 18.381 19.000 0.037 0.000 0.806 204 A HN 1.323 nan 8.150 nan 0.000 0.451 205 S N -0.576 115.054 115.700 -0.116 0.000 2.442 205 S HA -0.146 4.342 4.470 0.029 0.000 0.236 205 S C 1.434 175.941 174.600 -0.155 0.000 1.007 205 S CA 1.151 59.276 58.200 -0.124 0.000 0.965 205 S CB -0.235 62.925 63.200 -0.067 0.000 0.773 205 S HN 0.602 nan 8.310 nan 0.000 0.504 206 Q N 0.714 120.427 119.800 -0.145 0.000 2.360 206 Q HA 0.261 4.619 4.340 0.029 0.000 0.202 206 Q C 0.117 176.002 176.000 -0.191 0.000 0.915 206 Q CA -0.038 55.685 55.803 -0.134 0.000 0.943 206 Q CB -0.360 28.327 28.738 -0.084 0.000 1.064 206 Q HN 0.610 nan 8.270 nan 0.000 0.511 207 R N 1.018 121.306 120.500 -0.352 0.000 3.627 207 R HA -0.195 4.162 4.340 0.029 0.000 0.281 207 R C -0.132 176.093 176.300 -0.125 0.000 1.140 207 R CA 0.609 56.389 56.100 -0.532 0.000 0.761 207 R CB -1.417 28.606 30.300 -0.461 0.000 1.181 207 R HN 0.240 nan 8.270 nan 0.000 0.472 208 D N -0.226 120.138 120.400 -0.060 0.000 2.203 208 D HA -0.148 4.509 4.640 0.029 0.000 0.199 208 D C 1.986 178.307 176.300 0.035 0.000 0.997 208 D CA 1.802 55.801 54.000 -0.002 0.000 0.863 208 D CB -0.335 40.471 40.800 0.009 0.000 0.928 208 D HN 0.632 nan 8.370 nan 0.000 0.458 209 G N 0.433 109.319 108.800 0.143 0.000 2.462 209 G HA2 -0.283 3.695 3.960 0.029 0.000 0.220 209 G HA3 -0.283 3.695 3.960 0.029 0.000 0.220 209 G C 1.506 176.380 174.900 -0.043 0.000 1.121 209 G CA 0.650 45.777 45.100 0.045 0.000 0.758 209 G HN 0.318 nan 8.290 nan 0.000 0.559 210 E N -0.454 119.789 120.200 0.071 0.000 2.047 210 E HA -0.125 4.242 4.350 0.029 0.000 0.191 210 E C 2.429 178.997 176.600 -0.054 0.000 0.987 210 E CA 0.912 57.314 56.400 0.004 0.000 0.799 210 E CB -0.148 29.594 29.700 0.070 0.000 0.752 210 E HN 0.532 nan 8.360 nan 0.000 0.449 211 Q N 0.707 120.475 119.800 -0.054 0.000 2.119 211 Q HA -0.207 4.151 4.340 0.029 0.000 0.201 211 Q C 2.104 178.004 176.000 -0.168 0.000 0.972 211 Q CA 1.151 56.902 55.803 -0.087 0.000 0.847 211 Q CB 0.145 28.837 28.738 -0.075 0.000 0.903 211 Q HN 0.324 nan 8.270 nan 0.000 0.433 212 Q N -0.080 119.596 119.800 -0.207 0.000 2.030 212 Q HA -0.203 4.154 4.340 0.029 0.000 0.204 212 Q C 2.113 177.838 176.000 -0.457 0.000 0.986 212 Q CA 1.645 57.197 55.803 -0.419 0.000 0.843 212 Q CB -0.276 28.309 28.738 -0.255 0.000 0.904 212 Q HN 0.463 nan 8.270 nan 0.000 0.420 213 A N 1.179 123.868 122.820 -0.218 0.000 1.892 213 A HA -0.225 4.112 4.320 0.029 0.000 0.218 213 A C 2.329 179.948 177.584 0.058 0.000 1.188 213 A CA 1.871 53.863 52.037 -0.074 0.000 0.631 213 A CB -1.007 17.779 19.000 -0.357 0.000 0.822 213 A HN 0.441 nan 8.150 nan 0.000 0.447 214 A N -0.178 122.624 122.820 -0.030 0.000 1.883 214 A HA -0.137 4.201 4.320 0.029 0.000 0.217 214 A C 2.159 179.736 177.584 -0.012 0.000 1.186 214 A CA 1.702 53.738 52.037 -0.001 0.000 0.624 214 A CB -0.638 18.347 19.000 -0.026 0.000 0.822 214 A HN 0.524 nan 8.150 nan 0.000 0.444 215 I N -1.728 118.773 120.570 -0.115 0.000 2.202 215 I HA -0.214 3.974 4.170 0.029 0.000 0.242 215 I C 2.252 178.359 176.117 -0.017 0.000 1.091 215 I CA 1.124 62.346 61.300 -0.129 0.000 1.368 215 I CB -0.410 37.432 38.000 -0.262 0.000 1.058 215 I HN 0.268 nan 8.210 nan 0.000 0.410 216 F N 1.379 121.372 119.950 0.071 0.000 2.095 216 F HA -0.224 4.319 4.527 0.026 0.000 0.298 216 F C 2.562 178.418 175.800 0.094 0.000 1.104 216 F CA 1.406 59.464 58.000 0.098 0.000 1.232 216 F CB -1.027 38.067 39.000 0.156 0.000 0.987 216 F HN 0.115 nan 8.300 nan 0.000 0.475 217 E N -0.280 120.096 120.200 0.293 0.000 2.150 217 E HA -0.156 4.212 4.350 0.029 0.000 0.193 217 E C 2.295 178.968 176.600 0.122 0.000 0.985 217 E CA 1.279 57.793 56.400 0.190 0.000 0.814 217 E CB -0.263 29.543 29.700 0.177 0.000 0.752 217 E HN 0.395 nan 8.360 nan 0.000 0.466 218 S N 0.894 116.655 115.700 0.101 0.000 2.442 218 S HA -0.125 4.362 4.470 0.029 0.000 0.236 218 S C 1.561 176.204 174.600 0.071 0.000 1.007 218 S CA 0.820 59.060 58.200 0.067 0.000 0.965 218 S CB 0.014 63.239 63.200 0.041 0.000 0.773 218 S HN 0.132 nan 8.310 nan 0.000 0.504 219 E N 0.651 120.912 120.200 0.102 0.000 2.479 219 E HA 0.211 4.579 4.350 0.029 0.000 0.193 219 E C 1.321 177.970 176.600 0.082 0.000 1.049 219 E CA 0.500 56.957 56.400 0.095 0.000 0.870 219 E CB 0.038 29.817 29.700 0.130 0.000 0.944 219 E HN 0.716 nan 8.360 nan 0.000 0.492 220 G N 2.059 110.909 108.800 0.083 0.000 2.153 220 G HA2 -0.289 3.688 3.960 0.029 0.000 0.252 220 G HA3 -0.289 3.688 3.960 0.029 0.000 0.252 220 G C 0.115 175.047 174.900 0.053 0.000 0.994 220 G CA 0.409 45.545 45.100 0.060 0.000 0.698 220 G HN 0.255 nan 8.290 nan 0.000 0.521 221 L N 1.673 122.946 121.223 0.082 0.000 2.455 221 L HA 0.624 4.982 4.340 0.029 0.000 0.272 221 L C 1.003 177.878 176.870 0.008 0.000 1.174 221 L CA 0.441 55.305 54.840 0.039 0.000 0.869 221 L CB 1.180 43.268 42.059 0.048 0.000 1.130 221 L HN 0.350 nan 8.230 nan 0.000 0.474 222 S N 6.001 121.675 115.700 -0.043 0.000 2.510 222 S HA 0.264 4.751 4.470 0.029 0.000 0.279 222 S C -1.556 172.947 174.600 -0.161 0.000 1.284 222 S CA -0.927 57.221 58.200 -0.086 0.000 1.059 222 S CB 0.711 63.863 63.200 -0.079 0.000 0.901 222 S HN 0.635 nan 8.310 nan 0.000 0.491 223 P HA -0.114 nan 4.420 nan 0.000 0.219 223 P C 1.512 178.579 177.300 -0.389 0.000 1.146 223 P CA 1.179 63.844 63.100 -0.725 0.000 0.808 223 P CB -0.080 30.884 31.700 -1.227 0.000 0.779 224 S N -1.148 114.426 115.700 -0.210 0.000 2.500 224 S HA -0.101 4.387 4.470 0.029 0.000 0.239 224 S C 1.489 176.110 174.600 0.035 0.000 0.989 224 S CA 0.729 58.889 58.200 -0.068 0.000 0.951 224 S CB -0.665 62.503 63.200 -0.054 0.000 0.759 224 S HN 0.022 nan 8.310 nan 0.000 0.523 225 R N 0.667 121.157 120.500 -0.017 0.000 2.468 225 R HA 0.459 4.817 4.340 0.029 0.000 0.280 225 R C -0.719 175.609 176.300 0.047 0.000 0.963 225 R CA -0.085 55.992 56.100 -0.037 0.000 1.083 225 R CB 0.101 30.323 30.300 -0.131 0.000 1.200 225 R HN 0.369 nan 8.270 nan 0.000 0.541 226 V N 0.671 120.697 119.914 0.188 0.000 2.577 226 V HA 0.264 4.401 4.120 0.029 0.000 0.303 226 V C -0.535 175.713 176.094 0.255 0.000 1.042 226 V CA -1.299 61.112 62.300 0.185 0.000 0.872 226 V CB 2.539 34.447 31.823 0.141 0.000 0.998 226 V HN 0.182 nan 8.190 nan 0.000 0.423 227 C N 7.128 126.534 119.300 0.176 0.000 2.281 227 C HA 0.613 5.090 4.460 0.029 0.000 0.325 227 C C -0.128 174.879 174.990 0.028 0.000 1.282 227 C CA -0.628 58.353 59.018 -0.063 0.000 1.640 227 C CB -0.330 27.200 27.740 -0.350 0.000 2.288 227 C HN 0.702 nan 8.230 nan 0.000 0.507 228 I N 6.747 127.317 120.570 0.001 0.000 2.308 228 I HA 0.288 4.475 4.170 0.029 0.000 0.293 228 I C 1.237 177.311 176.117 -0.071 0.000 1.078 228 I CA 0.486 61.776 61.300 -0.018 0.000 1.292 228 I CB -0.015 37.934 38.000 -0.085 0.000 1.423 228 I HN 0.910 nan 8.210 nan 0.000 0.493 229 G N 4.641 113.384 108.800 -0.095 0.000 2.562 229 G HA2 0.261 4.238 3.960 0.029 0.000 0.275 229 G HA3 0.261 4.238 3.960 0.029 0.000 0.275 229 G C 0.306 175.032 174.900 -0.291 0.000 1.196 229 G CA -0.186 44.772 45.100 -0.236 0.000 0.908 229 G HN 0.780 nan 8.290 nan 0.000 0.524 230 H N -0.896 117.969 119.070 -0.343 0.000 2.822 230 H HA -0.157 4.415 4.556 0.027 0.000 0.295 230 H C 1.942 177.140 175.328 -0.215 0.000 1.151 230 H CA 0.528 56.278 56.048 -0.497 0.000 1.151 230 H CB -1.742 27.662 29.762 -0.597 0.000 1.343 230 H HN 0.338 nan 8.280 nan 0.000 0.382 231 S N 0.105 115.787 115.700 -0.031 0.000 2.515 231 S HA -0.086 4.402 4.470 0.029 0.000 0.231 231 S C 1.667 176.303 174.600 0.060 0.000 0.987 231 S CA 0.836 59.059 58.200 0.038 0.000 0.936 231 S CB 0.085 63.278 63.200 -0.013 0.000 0.766 231 S HN 0.683 nan 8.310 nan 0.000 0.528 232 D N 0.846 121.270 120.400 0.040 0.000 2.363 232 D HA -0.066 4.592 4.640 0.029 0.000 0.226 232 D C 0.387 176.741 176.300 0.090 0.000 1.020 232 D CA 0.363 54.406 54.000 0.072 0.000 0.892 232 D CB -0.243 40.608 40.800 0.086 0.000 0.900 232 D HN 0.160 nan 8.370 nan 0.000 0.531 233 D N 0.216 120.669 120.400 0.087 0.000 2.347 233 D HA -0.036 4.621 4.640 0.029 0.000 0.215 233 D C 0.625 176.961 176.300 0.060 0.000 0.976 233 D CA 0.696 54.749 54.000 0.088 0.000 0.884 233 D CB 0.195 41.046 40.800 0.085 0.000 0.915 233 D HN 0.193 nan 8.370 nan 0.000 0.526 234 T N -0.609 113.987 114.554 0.070 0.000 2.945 234 T HA 0.153 4.521 4.350 0.029 0.000 0.286 234 T C 0.175 174.913 174.700 0.064 0.000 1.025 234 T CA -0.753 61.378 62.100 0.052 0.000 1.039 234 T CB 1.399 70.301 68.868 0.058 0.000 1.068 234 T HN -0.238 nan 8.240 nan 0.000 0.497 235 D N 1.373 121.800 120.400 0.045 0.000 2.349 235 D HA 0.068 4.726 4.640 0.029 0.000 0.214 235 D C -0.113 176.221 176.300 0.057 0.000 1.063 235 D CA 0.025 54.054 54.000 0.049 0.000 0.847 235 D CB 0.317 41.137 40.800 0.034 0.000 0.933 235 D HN 0.519 nan 8.370 nan 0.000 0.513 236 D N 1.676 122.116 120.400 0.067 0.000 2.416 236 D HA -0.033 4.624 4.640 0.029 0.000 0.240 236 D C 1.292 177.668 176.300 0.128 0.000 1.250 236 D CA -0.262 53.788 54.000 0.083 0.000 0.967 236 D CB 0.567 41.404 40.800 0.063 0.000 1.059 236 D HN -0.040 nan 8.370 nan 0.000 0.512 237 L N 3.579 124.855 121.223 0.087 0.000 2.131 237 L HA -0.172 4.185 4.340 0.029 0.000 0.210 237 L C 2.251 179.159 176.870 0.063 0.000 1.092 237 L CA 1.871 56.755 54.840 0.072 0.000 0.759 237 L CB -0.491 41.604 42.059 0.060 0.000 0.903 237 L HN 0.433 nan 8.230 nan 0.000 0.435 238 S N -1.842 113.904 115.700 0.077 0.000 2.406 238 S HA -0.256 4.232 4.470 0.029 0.000 0.228 238 S C 2.085 176.727 174.600 0.071 0.000 1.020 238 S CA 0.925 59.162 58.200 0.062 0.000 0.965 238 S CB -1.152 62.086 63.200 0.062 0.000 0.798 238 S HN 0.595 nan 8.310 nan 0.000 0.488 239 Y N 2.807 123.095 120.300 -0.020 0.000 2.128 239 Y HA -0.049 4.518 4.550 0.028 0.000 0.284 239 Y C 1.917 177.785 175.900 -0.053 0.000 1.154 239 Y CA 1.454 59.533 58.100 -0.034 0.000 1.149 239 Y CB -0.560 37.881 38.460 -0.032 0.000 0.976 239 Y HN 0.212 nan 8.280 nan 0.000 0.505 240 L N -0.158 120.918 121.223 -0.245 0.000 2.027 240 L HA -0.192 4.165 4.340 0.029 0.000 0.206 240 L C 2.658 179.345 176.870 -0.305 0.000 1.074 240 L CA 1.970 56.600 54.840 -0.350 0.000 0.745 240 L CB -1.345 40.623 42.059 -0.152 0.000 0.898 240 L HN 0.404 nan 8.230 nan 0.000 0.433 241 T N -2.135 112.296 114.554 -0.204 0.000 2.788 241 T HA -0.144 4.223 4.350 0.029 0.000 0.268 241 T C 1.948 176.473 174.700 -0.292 0.000 1.044 241 T CA 1.015 62.948 62.100 -0.279 0.000 1.139 241 T CB -0.396 68.450 68.868 -0.037 0.000 0.867 241 T HN 0.314 nan 8.240 nan 0.000 0.454 242 A N 1.496 124.217 122.820 -0.165 0.000 1.930 242 A HA 0.202 4.539 4.320 0.029 0.000 0.217 242 A C 2.450 179.960 177.584 -0.123 0.000 1.175 242 A CA 1.172 53.147 52.037 -0.103 0.000 0.627 242 A CB -0.837 18.139 19.000 -0.040 0.000 0.815 242 A HN 0.538 nan 8.150 nan 0.000 0.443 243 L N -0.925 120.175 121.223 -0.205 0.000 2.056 243 L HA -0.151 4.207 4.340 0.029 0.000 0.207 243 L C 3.098 179.934 176.870 -0.056 0.000 1.078 243 L CA 0.958 55.722 54.840 -0.126 0.000 0.749 243 L CB -0.508 41.364 42.059 -0.312 0.000 0.901 243 L HN 0.435 nan 8.230 nan 0.000 0.433 244 A N 0.093 122.742 122.820 -0.286 0.000 1.933 244 A HA -0.176 4.162 4.320 0.029 0.000 0.218 244 A C 2.502 179.881 177.584 -0.341 0.000 1.175 244 A CA 1.657 53.441 52.037 -0.421 0.000 0.628 244 A CB -0.672 17.780 19.000 -0.913 0.000 0.814 244 A HN 0.400 nan 8.150 nan 0.000 0.444 245 A N -0.245 122.383 122.820 -0.320 0.000 2.019 245 A HA -0.144 4.193 4.320 0.029 0.000 0.219 245 A C 2.117 179.720 177.584 0.032 0.000 1.164 245 A CA 1.485 53.520 52.037 -0.004 0.000 0.644 245 A CB -0.381 18.644 19.000 0.042 0.000 0.805 245 A HN 0.556 nan 8.150 nan 0.000 0.449 246 R N -1.599 118.915 120.500 0.023 0.000 2.313 246 R HA 0.228 4.585 4.340 0.029 0.000 0.199 246 R C 1.279 177.529 176.300 -0.083 0.000 0.958 246 R CA 0.569 56.693 56.100 0.040 0.000 1.047 246 R CB -0.012 30.393 30.300 0.175 0.000 0.955 246 R HN 0.668 nan 8.270 nan 0.000 0.481 247 G N -0.410 108.340 108.800 -0.084 0.000 2.176 247 G HA2 -0.292 3.685 3.960 0.029 0.000 0.232 247 G HA3 -0.292 3.685 3.960 0.029 0.000 0.232 247 G C -0.225 174.527 174.900 -0.246 0.000 0.986 247 G CA -0.489 44.522 45.100 -0.148 0.000 0.643 247 G HN 0.228 nan 8.290 nan 0.000 0.522 248 Y N 0.068 120.335 120.300 -0.053 0.000 2.578 248 Y HA 0.464 5.032 4.550 0.029 0.000 0.339 248 Y C 1.396 177.236 175.900 -0.100 0.000 1.231 248 Y CA -0.154 57.909 58.100 -0.063 0.000 1.461 248 Y CB 0.399 38.814 38.460 -0.075 0.000 1.323 248 Y HN 0.183 nan 8.280 nan 0.000 0.590 249 L N 4.248 125.485 121.223 0.023 0.000 2.371 249 L HA 0.207 4.564 4.340 0.029 0.000 0.272 249 L C -0.472 176.337 176.870 -0.103 0.000 1.124 249 L CA -0.028 54.744 54.840 -0.112 0.000 0.816 249 L CB 0.350 42.207 42.059 -0.337 0.000 1.129 249 L HN 0.395 nan 8.230 nan 0.000 0.448 250 I N 2.429 122.923 120.570 -0.127 0.000 2.354 250 I HA 0.257 4.444 4.170 0.029 0.000 0.286 250 I C 0.721 176.765 176.117 -0.121 0.000 1.007 250 I CA -0.302 60.926 61.300 -0.119 0.000 1.167 250 I CB 0.950 38.881 38.000 -0.115 0.000 1.320 250 I HN 0.625 nan 8.210 nan 0.000 0.458 251 G N 7.574 116.301 108.800 -0.123 0.000 2.621 251 G HA2 0.428 4.405 3.960 0.029 0.000 0.306 251 G HA3 0.428 4.405 3.960 0.029 0.000 0.306 251 G C 0.100 174.949 174.900 -0.084 0.000 0.893 251 G CA -0.389 44.642 45.100 -0.116 0.000 1.486 251 G HN 0.569 nan 8.290 nan 0.000 0.477 252 L N 3.097 124.293 121.223 -0.046 0.000 2.422 252 L HA 0.237 4.594 4.340 0.029 0.000 0.256 252 L C 0.243 177.123 176.870 0.017 0.000 1.202 252 L CA -0.502 54.337 54.840 -0.001 0.000 1.119 252 L CB 0.447 42.525 42.059 0.032 0.000 1.383 252 L HN 0.629 nan 8.230 nan 0.000 0.411 253 D N -2.636 117.744 120.400 -0.032 0.000 2.469 253 D HA -0.026 4.631 4.640 0.029 0.000 0.215 253 D C 0.982 177.278 176.300 -0.006 0.000 1.154 253 D CA 0.009 53.989 54.000 -0.034 0.000 0.832 253 D CB 0.077 40.778 40.800 -0.166 0.000 1.008 253 D HN 0.399 nan 8.370 nan 0.000 0.506 254 H N 0.322 119.333 119.070 -0.099 0.000 2.486 254 H HA 0.233 4.806 4.556 0.027 0.000 0.284 254 H C 1.117 176.447 175.328 0.003 0.000 1.103 254 H CA -0.445 55.442 56.048 -0.268 0.000 1.089 254 H CB 0.687 30.251 29.762 -0.329 0.000 1.603 254 H HN -0.008 nan 8.280 nan 0.000 0.557 255 I N 1.929 122.637 120.570 0.230 0.000 2.163 255 I HA -0.163 4.024 4.170 0.029 0.000 0.243 255 I C -0.648 175.612 176.117 0.238 0.000 1.085 255 I CA 1.191 62.664 61.300 0.288 0.000 1.347 255 I CB -1.990 36.233 38.000 0.372 0.000 1.044 255 I HN 0.300 nan 8.210 nan 0.000 0.408 256 P HA -0.055 nan 4.420 nan 0.000 0.249 256 P C -0.034 177.247 177.300 -0.032 0.000 1.229 256 P CA 0.504 63.306 63.100 -0.498 0.000 0.788 256 P CB -0.461 30.526 31.700 -1.188 0.000 1.072 257 H N 0.547 119.611 119.070 -0.011 0.000 3.160 257 H HA 0.439 5.012 4.556 0.027 0.000 0.257 257 H C 0.288 175.604 175.328 -0.021 0.000 1.140 257 H CA 0.382 56.409 56.048 -0.034 0.000 1.492 257 H CB -0.198 29.411 29.762 -0.255 0.000 1.529 257 H HN -0.029 nan 8.280 nan 0.000 0.490 258 S N 1.831 117.568 115.700 0.063 0.000 2.543 258 S HA 0.583 5.071 4.470 0.029 0.000 0.271 258 S C 0.132 174.754 174.600 0.037 0.000 1.148 258 S CA -0.240 57.997 58.200 0.062 0.000 0.914 258 S CB 0.892 64.150 63.200 0.097 0.000 1.096 258 S HN 0.587 nan 8.310 nan 0.000 0.471 259 A N 4.488 127.327 122.820 0.032 0.000 2.423 259 A HA 0.440 4.777 4.320 0.029 0.000 0.246 259 A C 0.523 178.126 177.584 0.031 0.000 1.278 259 A CA -0.309 51.745 52.037 0.027 0.000 0.903 259 A CB -0.506 18.508 19.000 0.023 0.000 0.997 259 A HN 0.813 nan 8.150 nan 0.000 0.510 260 I N 0.617 121.210 120.570 0.038 0.000 2.828 260 I HA 0.102 4.290 4.170 0.029 0.000 0.292 260 I C 1.540 177.680 176.117 0.039 0.000 1.206 260 I CA 1.671 62.993 61.300 0.037 0.000 1.420 260 I CB 0.155 38.181 38.000 0.042 0.000 1.368 260 I HN 0.516 nan 8.210 nan 0.000 0.556 261 G N 5.644 114.462 108.800 0.030 0.000 2.232 261 G HA2 -0.250 3.727 3.960 0.029 0.000 0.226 261 G HA3 -0.250 3.727 3.960 0.029 0.000 0.226 261 G C 0.378 175.292 174.900 0.023 0.000 0.996 261 G CA 0.181 45.298 45.100 0.029 0.000 0.626 261 G HN 0.703 nan 8.290 nan 0.000 0.509 262 L N -3.087 118.149 121.223 0.022 0.000 3.320 262 L HA 0.738 5.095 4.340 0.029 0.000 0.331 262 L C 1.022 177.901 176.870 0.016 0.000 1.306 262 L CA -0.248 54.603 54.840 0.017 0.000 0.892 262 L CB 0.450 42.519 42.059 0.017 0.000 1.337 262 L HN -0.054 nan 8.230 nan 0.000 0.604 263 E N 1.501 121.711 120.200 0.016 0.000 2.160 263 E HA -0.206 4.162 4.350 0.029 0.000 0.195 263 E C 1.287 177.893 176.600 0.011 0.000 0.991 263 E CA 1.842 58.250 56.400 0.014 0.000 0.810 263 E CB -0.036 29.672 29.700 0.013 0.000 0.742 263 E HN 0.789 nan 8.360 nan 0.000 0.466 264 D N -0.271 120.133 120.400 0.008 0.000 2.349 264 D HA -0.094 4.563 4.640 0.029 0.000 0.224 264 D C 0.091 176.392 176.300 0.001 0.000 1.029 264 D CA 0.049 54.051 54.000 0.004 0.000 0.879 264 D CB -0.397 40.404 40.800 0.002 0.000 0.906 264 D HN -0.054 nan 8.370 nan 0.000 0.528 265 N N 0.884 119.586 118.700 0.004 0.000 2.439 265 N HA 0.213 4.971 4.740 0.029 0.000 0.243 265 N C 0.892 176.406 175.510 0.007 0.000 1.088 265 N CA 0.041 53.091 53.050 0.000 0.000 0.940 265 N CB 1.211 39.699 38.487 0.002 0.000 1.180 265 N HN 0.045 nan 8.380 nan 0.000 0.505 266 A N 3.171 125.991 122.820 -0.000 0.000 1.877 266 A HA -0.183 4.155 4.320 0.029 0.000 0.216 266 A C 2.162 179.763 177.584 0.029 0.000 1.186 266 A CA 2.134 54.176 52.037 0.008 0.000 0.620 266 A CB -0.800 18.198 19.000 -0.004 0.000 0.822 266 A HN 0.758 nan 8.150 nan 0.000 0.443 267 S N 0.228 115.934 115.700 0.010 0.000 2.368 267 S HA 0.047 4.534 4.470 0.029 0.000 0.224 267 S C 2.122 176.837 174.600 0.191 0.000 1.029 267 S CA 1.325 59.555 58.200 0.050 0.000 0.988 267 S CB -0.734 62.367 63.200 -0.165 0.000 0.838 267 S HN 0.886 nan 8.310 nan 0.000 0.462 268 A N 1.623 124.505 122.820 0.104 0.000 1.898 268 A HA 0.007 4.344 4.320 0.029 0.000 0.216 268 A C 2.440 180.063 177.584 0.066 0.000 1.181 268 A CA 1.816 53.909 52.037 0.094 0.000 0.620 268 A CB -1.400 17.625 19.000 0.042 0.000 0.819 268 A HN 0.557 nan 8.150 nan 0.000 0.442 269 S N -0.325 115.406 115.700 0.051 0.000 2.359 269 S HA -0.094 4.393 4.470 0.029 0.000 0.224 269 S C 2.200 176.828 174.600 0.046 0.000 1.035 269 S CA 1.705 59.928 58.200 0.039 0.000 1.018 269 S CB -0.512 62.706 63.200 0.029 0.000 0.876 269 S HN 0.832 nan 8.310 nan 0.000 0.448 270 A N 1.086 123.948 122.820 0.071 0.000 1.908 270 A HA -0.038 4.299 4.320 0.029 0.000 0.218 270 A C 2.181 179.800 177.584 0.059 0.000 1.181 270 A CA 1.782 53.866 52.037 0.078 0.000 0.627 270 A CB -0.810 18.262 19.000 0.121 0.000 0.818 270 A HN 0.602 nan 8.150 nan 0.000 0.445 271 L N -1.047 120.209 121.223 0.054 0.000 2.095 271 L HA 0.110 4.467 4.340 0.029 0.000 0.204 271 L C 1.950 178.795 176.870 -0.043 0.000 1.080 271 L CA 1.601 56.404 54.840 -0.062 0.000 0.759 271 L CB -0.185 41.734 42.059 -0.233 0.000 0.914 271 L HN 0.340 nan 8.230 nan 0.000 0.439 272 L N -0.806 120.403 121.223 -0.023 0.000 2.515 272 L HA 0.426 4.784 4.340 0.029 0.000 0.223 272 L C 1.149 178.019 176.870 -0.001 0.000 1.079 272 L CA 0.182 55.005 54.840 -0.028 0.000 0.857 272 L CB -0.635 41.402 42.059 -0.036 0.000 1.050 272 L HN 0.436 nan 8.230 nan 0.000 0.476 273 G N 1.619 110.426 108.800 0.011 0.000 2.829 273 G HA2 -0.277 3.701 3.960 0.029 0.000 0.628 273 G HA3 -0.277 3.701 3.960 0.029 0.000 0.628 273 G C 0.074 174.990 174.900 0.026 0.000 1.412 273 G CA -0.029 45.084 45.100 0.022 0.000 0.864 273 G HN 0.390 nan 8.290 nan 0.000 0.544 274 I N -2.682 117.904 120.570 0.025 0.000 3.936 274 I HA 0.495 4.683 4.170 0.029 0.000 0.330 274 I C 0.793 176.924 176.117 0.023 0.000 1.509 274 I CA -0.682 60.632 61.300 0.024 0.000 1.126 274 I CB 0.178 38.189 38.000 0.018 0.000 1.115 274 I HN 0.330 nan 8.210 nan 0.000 0.424 275 R N 2.070 122.588 120.500 0.029 0.000 2.410 275 R HA 0.397 4.755 4.340 0.029 0.000 0.288 275 R C 0.604 176.922 176.300 0.031 0.000 1.051 275 R CA -0.145 55.970 56.100 0.026 0.000 1.021 275 R CB 1.295 31.615 30.300 0.034 0.000 1.032 275 R HN 0.499 nan 8.270 nan 0.000 0.481 276 S N 2.670 118.367 115.700 -0.004 0.000 2.600 276 S HA 0.020 4.508 4.470 0.029 0.000 0.265 276 S C 1.392 175.998 174.600 0.009 0.000 1.325 276 S CA -0.869 57.313 58.200 -0.030 0.000 1.002 276 S CB 0.481 63.589 63.200 -0.154 0.000 0.921 276 S HN 0.918 nan 8.310 nan 0.000 0.554 277 W N 1.129 122.423 121.300 -0.009 0.000 2.363 277 W HA -0.169 4.509 4.660 0.029 0.000 0.296 277 W C 1.137 177.613 176.519 -0.072 0.000 1.212 277 W CA 1.170 58.519 57.345 0.007 0.000 1.260 277 W CB -1.121 28.386 29.460 0.079 0.000 1.131 277 W HN 0.658 nan 8.180 nan 0.000 0.530 278 Q N 1.193 120.437 119.800 -0.926 0.000 2.084 278 Q HA -0.122 4.236 4.340 0.029 0.000 0.202 278 Q C 2.383 178.187 176.000 -0.326 0.000 0.978 278 Q CA 3.316 58.475 55.803 -1.073 0.000 0.844 278 Q CB -0.944 27.131 28.738 -1.106 0.000 0.898 278 Q HN 0.155 nan 8.270 nan 0.000 0.426 279 T N 0.525 114.973 114.554 -0.178 0.000 2.684 279 T HA -0.159 4.208 4.350 0.029 0.000 0.267 279 T C 1.675 176.394 174.700 0.032 0.000 1.036 279 T CA 1.486 63.566 62.100 -0.033 0.000 1.148 279 T CB -0.166 68.689 68.868 -0.022 0.000 0.863 279 T HN 0.248 nan 8.240 nan 0.000 0.436 280 R N 1.121 121.655 120.500 0.057 0.000 2.073 280 R HA 0.029 4.387 4.340 0.029 0.000 0.234 280 R C 2.838 179.223 176.300 0.143 0.000 1.134 280 R CA 1.353 57.521 56.100 0.115 0.000 0.952 280 R CB -0.541 29.856 30.300 0.162 0.000 0.850 280 R HN 0.356 nan 8.270 nan 0.000 0.433 281 A N 1.193 124.113 122.820 0.165 0.000 1.972 281 A HA -0.104 4.233 4.320 0.029 0.000 0.219 281 A C 2.137 179.872 177.584 0.252 0.000 1.169 281 A CA 1.098 53.273 52.037 0.230 0.000 0.635 281 A CB -0.491 18.663 19.000 0.257 0.000 0.810 281 A HN 0.199 nan 8.150 nan 0.000 0.446 282 L N -0.582 120.777 121.223 0.227 0.000 2.275 282 L HA -0.121 4.236 4.340 0.029 0.000 0.215 282 L C 2.223 179.174 176.870 0.134 0.000 1.119 282 L CA 0.487 55.453 54.840 0.210 0.000 0.790 282 L CB -0.376 41.786 42.059 0.172 0.000 0.919 282 L HN 0.396 nan 8.230 nan 0.000 0.443 283 L N -0.564 120.729 121.223 0.117 0.000 2.201 283 L HA -0.212 4.146 4.340 0.029 0.000 0.212 283 L C 2.362 179.286 176.870 0.090 0.000 1.105 283 L CA 1.078 55.973 54.840 0.091 0.000 0.775 283 L CB -0.351 41.757 42.059 0.082 0.000 0.913 283 L HN 0.255 nan 8.230 nan 0.000 0.440 284 I N -0.062 120.574 120.570 0.110 0.000 2.142 284 I HA -0.325 3.863 4.170 0.029 0.000 0.240 284 I C 2.698 178.867 176.117 0.086 0.000 1.078 284 I CA 1.437 62.795 61.300 0.096 0.000 1.343 284 I CB -0.416 37.654 38.000 0.117 0.000 1.046 284 I HN 0.235 nan 8.210 nan 0.000 0.405 285 K N 1.486 121.943 120.400 0.095 0.000 2.103 285 K HA -0.205 4.132 4.320 0.029 0.000 0.207 285 K C 2.227 178.861 176.600 0.057 0.000 1.048 285 K CA 1.507 57.833 56.287 0.064 0.000 0.930 285 K CB -0.111 32.421 32.500 0.054 0.000 0.716 285 K HN 0.306 nan 8.250 nan 0.000 0.444 286 A N 1.524 124.384 122.820 0.067 0.000 1.865 286 A HA -0.162 4.176 4.320 0.029 0.000 0.217 286 A C 2.149 179.782 177.584 0.081 0.000 1.191 286 A CA 1.499 53.575 52.037 0.065 0.000 0.623 286 A CB -0.706 18.334 19.000 0.067 0.000 0.826 286 A HN 0.334 nan 8.150 nan 0.000 0.444 287 L N -0.723 120.556 121.223 0.094 0.000 2.083 287 L HA -0.170 4.187 4.340 0.029 0.000 0.209 287 L C 2.510 179.458 176.870 0.131 0.000 1.083 287 L CA 1.122 56.048 54.840 0.143 0.000 0.752 287 L CB -0.522 41.605 42.059 0.113 0.000 0.899 287 L HN 0.390 nan 8.230 nan 0.000 0.433 288 I N -0.048 120.567 120.570 0.075 0.000 2.163 288 I HA -0.328 3.860 4.170 0.029 0.000 0.243 288 I C 2.113 178.235 176.117 0.010 0.000 1.085 288 I CA 1.362 62.684 61.300 0.037 0.000 1.347 288 I CB -0.387 37.628 38.000 0.025 0.000 1.044 288 I HN 0.269 nan 8.210 nan 0.000 0.408 289 D N 0.377 120.788 120.400 0.018 0.000 2.144 289 D HA -0.177 4.481 4.640 0.029 0.000 0.199 289 D C 2.211 178.499 176.300 -0.020 0.000 0.984 289 D CA 1.009 55.009 54.000 -0.001 0.000 0.834 289 D CB -0.290 40.516 40.800 0.011 0.000 0.955 289 D HN 0.393 nan 8.370 nan 0.000 0.465 290 Q N -0.624 119.178 119.800 0.004 0.000 2.364 290 Q HA 0.043 4.400 4.340 0.029 0.000 0.207 290 Q C 1.251 177.083 176.000 -0.280 0.000 0.970 290 Q CA 1.118 56.900 55.803 -0.035 0.000 0.888 290 Q CB 0.494 29.327 28.738 0.158 0.000 0.951 290 Q HN 0.406 nan 8.270 nan 0.000 0.469 291 G N -0.005 108.635 108.800 -0.266 0.000 2.154 291 G HA2 -0.222 3.755 3.960 0.029 0.000 0.186 291 G HA3 -0.222 3.755 3.960 0.029 0.000 0.186 291 G C -0.083 174.545 174.900 -0.452 0.000 1.000 291 G CA -0.283 44.594 45.100 -0.371 0.000 0.664 291 G HN 0.320 nan 8.290 nan 0.000 0.513 292 Y N 0.703 120.996 120.300 -0.011 0.000 2.756 292 Y HA 0.360 4.928 4.550 0.030 0.000 0.300 292 Y C 2.443 178.330 175.900 -0.021 0.000 1.113 292 Y CA 0.191 58.281 58.100 -0.016 0.000 1.291 292 Y CB -0.420 38.030 38.460 -0.017 0.000 1.175 292 Y HN 0.459 nan 8.280 nan 0.000 0.534 293 M N -1.085 118.552 119.600 0.062 0.000 2.195 293 M HA -0.208 4.290 4.480 0.029 0.000 0.260 293 M C 1.332 177.648 176.300 0.028 0.000 1.066 293 M CA 1.940 57.262 55.300 0.036 0.000 1.089 293 M CB -0.391 32.212 32.600 0.005 0.000 1.377 293 M HN 0.011 nan 8.290 nan 0.000 0.411 294 K N 0.112 120.531 120.400 0.033 0.000 2.439 294 K HA -0.017 4.321 4.320 0.029 0.000 0.197 294 K C 1.586 178.195 176.600 0.015 0.000 1.041 294 K CA 0.623 56.920 56.287 0.018 0.000 0.970 294 K CB 0.012 32.523 32.500 0.017 0.000 0.773 294 K HN 0.486 nan 8.250 nan 0.000 0.479 295 Q N 0.081 119.904 119.800 0.039 0.000 2.319 295 Q HA 0.187 4.544 4.340 0.029 0.000 0.202 295 Q C 0.287 176.257 176.000 -0.050 0.000 0.896 295 Q CA 0.304 56.106 55.803 -0.002 0.000 0.942 295 Q CB 0.454 29.203 28.738 0.019 0.000 1.083 295 Q HN 0.313 nan 8.270 nan 0.000 0.510 296 I N 1.495 122.043 120.570 -0.036 0.000 2.353 296 I HA 0.244 4.432 4.170 0.029 0.000 0.293 296 I C -0.333 175.730 176.117 -0.090 0.000 0.992 296 I CA -0.431 60.838 61.300 -0.051 0.000 1.268 296 I CB 1.015 39.009 38.000 -0.010 0.000 1.387 296 I HN -0.145 nan 8.210 nan 0.000 0.478 297 L N 7.171 128.326 121.223 -0.114 0.000 2.362 297 L HA 0.647 5.004 4.340 0.029 0.000 0.275 297 L C -0.572 176.261 176.870 -0.062 0.000 0.998 297 L CA -0.972 53.795 54.840 -0.122 0.000 0.820 297 L CB 2.039 43.967 42.059 -0.218 0.000 1.270 297 L HN 0.373 nan 8.230 nan 0.000 0.415 298 V N -0.399 119.498 119.914 -0.029 0.000 2.769 298 V HA 0.922 5.060 4.120 0.029 0.000 0.312 298 V C -0.356 175.778 176.094 0.068 0.000 1.061 298 V CA -0.225 62.091 62.300 0.026 0.000 0.931 298 V CB 1.874 33.724 31.823 0.044 0.000 1.010 298 V HN 0.792 nan 8.190 nan 0.000 0.433 299 S N 1.201 116.966 115.700 0.108 0.000 2.661 299 S HA 0.478 4.965 4.470 0.029 0.000 0.268 299 S C -0.015 174.700 174.600 0.191 0.000 1.162 299 S CA -0.397 57.896 58.200 0.155 0.000 0.817 299 S CB 1.967 65.260 63.200 0.156 0.000 1.141 299 S HN 0.903 nan 8.310 nan 0.000 0.477 300 N N 0.889 119.731 118.700 0.237 0.000 2.368 300 N HA 0.065 4.822 4.740 0.029 0.000 0.178 300 N C -0.583 175.184 175.510 0.428 0.000 1.076 300 N CA 0.352 53.587 53.050 0.309 0.000 0.889 300 N CB -0.035 38.620 38.487 0.281 0.000 1.040 300 N HN 0.760 nan 8.380 nan 0.000 0.463 301 D N 0.353 120.964 120.400 0.352 0.000 2.697 301 D HA -0.197 4.460 4.640 0.029 0.000 0.235 301 D C -0.519 176.103 176.300 0.537 0.000 1.167 301 D CA 0.408 54.663 54.000 0.424 0.000 0.656 301 D CB -1.043 39.898 40.800 0.235 0.000 1.025 301 D HN 0.360 nan 8.370 nan 0.000 0.419 302 W N -0.225 121.153 121.300 0.129 0.000 2.260 302 W HA 0.548 5.230 4.660 0.036 0.000 0.366 302 W C -0.173 176.246 176.519 -0.168 0.000 1.315 302 W CA -0.719 56.602 57.345 -0.038 0.000 1.458 302 W CB 0.712 30.090 29.460 -0.136 0.000 1.255 302 W HN 0.033 nan 8.180 nan 0.000 0.671 303 L N 0.419 121.236 121.223 -0.676 0.000 2.600 303 L HA 0.362 4.719 4.340 0.029 0.000 0.257 303 L C -0.320 176.140 176.870 -0.684 0.000 1.048 303 L CA -0.477 54.006 54.840 -0.595 0.000 0.869 303 L CB 0.952 42.697 42.059 -0.524 0.000 1.482 303 L HN 0.259 nan 8.230 nan 0.000 0.408 304 F N -0.509 119.446 119.950 0.007 0.000 2.724 304 F HA 0.665 5.208 4.527 0.027 0.000 0.306 304 F C 1.010 176.856 175.800 0.078 0.000 1.100 304 F CA -0.393 57.645 58.000 0.064 0.000 1.255 304 F CB 0.935 39.978 39.000 0.071 0.000 1.072 304 F HN 0.516 nan 8.300 nan 0.000 0.589 305 G N -0.423 108.490 108.800 0.187 0.000 2.696 305 G HA2 0.527 4.504 3.960 0.029 0.000 0.295 305 G HA3 0.527 4.504 3.960 0.029 0.000 0.295 305 G C -2.227 172.883 174.900 0.349 0.000 1.398 305 G CA -0.465 44.830 45.100 0.325 0.000 0.920 305 G HN -0.190 nan 8.290 nan 0.000 0.492 306 F N 1.845 121.993 119.950 0.330 0.000 2.839 306 F HA 0.492 5.030 4.527 0.019 0.000 0.344 306 F C 0.469 176.378 175.800 0.182 0.000 1.242 306 F CA -1.381 56.697 58.000 0.131 0.000 1.091 306 F CB 1.946 40.934 39.000 -0.021 0.000 1.374 306 F HN 0.588 nan 8.300 nan 0.000 0.553 307 S N 0.825 116.715 115.700 0.315 0.000 2.632 307 S HA 0.062 4.549 4.470 0.029 0.000 0.237 307 S C 0.964 175.292 174.600 -0.453 0.000 1.037 307 S CA 0.540 58.519 58.200 -0.368 0.000 1.009 307 S CB -0.076 62.534 63.200 -0.984 0.000 0.974 307 S HN 0.481 nan 8.310 nan 0.000 0.544 308 S N -0.090 115.552 115.700 -0.096 0.000 2.634 308 S HA 0.373 4.860 4.470 0.029 0.000 0.221 308 S C -0.026 174.628 174.600 0.090 0.000 0.952 308 S CA -0.417 57.771 58.200 -0.020 0.000 0.930 308 S CB -0.471 62.833 63.200 0.173 0.000 0.780 308 S HN 0.586 nan 8.310 nan 0.000 0.498 309 Y N 0.280 120.402 120.300 -0.297 0.000 3.265 309 Y HA 0.571 5.135 4.550 0.023 0.000 0.285 309 Y C -0.100 175.645 175.900 -0.258 0.000 1.889 309 Y CA -1.967 55.946 58.100 -0.311 0.000 1.021 309 Y CB 0.410 38.522 38.460 -0.580 0.000 1.513 309 Y HN -0.076 nan 8.280 nan 0.000 0.543 310 V N 2.146 121.690 119.914 -0.618 0.000 2.901 310 V HA -0.067 4.071 4.120 0.029 0.000 0.307 310 V C 1.075 177.047 176.094 -0.204 0.000 1.084 310 V CA 1.365 63.416 62.300 -0.415 0.000 1.184 310 V CB 0.807 32.355 31.823 -0.458 0.000 0.941 310 V HN 0.969 nan 8.190 nan 0.000 0.493 311 T N 3.273 117.755 114.554 -0.121 0.000 2.699 311 T HA -0.173 4.195 4.350 0.029 0.000 0.268 311 T C 1.337 175.957 174.700 -0.133 0.000 1.036 311 T CA 2.087 64.156 62.100 -0.052 0.000 1.147 311 T CB -0.305 68.505 68.868 -0.097 0.000 0.862 311 T HN 0.912 nan 8.240 nan 0.000 0.446 312 N N 0.816 119.431 118.700 -0.141 0.000 2.273 312 N HA 0.089 4.846 4.740 0.029 0.000 0.231 312 N C 1.238 176.695 175.510 -0.089 0.000 1.134 312 N CA -0.186 52.790 53.050 -0.123 0.000 0.856 312 N CB -0.401 38.021 38.487 -0.109 0.000 1.068 312 N HN 0.247 nan 8.380 nan 0.000 0.510 313 I N 0.670 121.169 120.570 -0.119 0.000 2.264 313 I HA -0.184 4.004 4.170 0.029 0.000 0.248 313 I C 2.133 178.219 176.117 -0.052 0.000 1.111 313 I CA 1.036 62.269 61.300 -0.111 0.000 1.382 313 I CB -0.122 37.740 38.000 -0.231 0.000 1.060 313 I HN 0.164 nan 8.210 nan 0.000 0.418 314 M N 0.457 120.058 119.600 0.001 0.000 2.108 314 M HA -0.239 4.258 4.480 0.029 0.000 0.261 314 M C 1.724 178.050 176.300 0.043 0.000 1.066 314 M CA 1.964 57.300 55.300 0.060 0.000 1.107 314 M CB -0.658 32.021 32.600 0.131 0.000 1.356 314 M HN 0.249 nan 8.290 nan 0.000 0.406 315 D N -0.737 119.679 120.400 0.027 0.000 2.117 315 D HA -0.137 4.520 4.640 0.029 0.000 0.197 315 D C 2.142 178.466 176.300 0.040 0.000 0.987 315 D CA 1.632 55.654 54.000 0.036 0.000 0.829 315 D CB -0.587 40.215 40.800 0.004 0.000 0.961 315 D HN 0.287 nan 8.370 nan 0.000 0.460 316 V N 1.095 121.017 119.914 0.014 0.000 2.332 316 V HA -0.263 3.874 4.120 0.029 0.000 0.248 316 V C 2.548 178.667 176.094 0.041 0.000 1.055 316 V CA 1.444 63.754 62.300 0.017 0.000 1.038 316 V CB -0.444 31.378 31.823 -0.003 0.000 0.651 316 V HN 0.207 nan 8.190 nan 0.000 0.450 317 M N -0.431 119.182 119.600 0.022 0.000 2.117 317 M HA -0.183 4.314 4.480 0.029 0.000 0.262 317 M C 1.968 178.460 176.300 0.321 0.000 1.065 317 M CA 1.775 57.103 55.300 0.047 0.000 1.114 317 M CB -0.621 31.809 32.600 -0.283 0.000 1.361 317 M HN 0.313 nan 8.290 nan 0.000 0.408 318 D N -0.119 120.444 120.400 0.272 0.000 2.178 318 D HA -0.145 4.513 4.640 0.029 0.000 0.201 318 D C 2.021 178.424 176.300 0.171 0.000 0.980 318 D CA 0.853 55.039 54.000 0.310 0.000 0.842 318 D CB -0.425 40.516 40.800 0.235 0.000 0.948 318 D HN 0.243 nan 8.370 nan 0.000 0.472 319 R N 1.211 121.781 120.500 0.117 0.000 2.092 319 R HA -0.078 4.280 4.340 0.029 0.000 0.231 319 R C 1.906 178.241 176.300 0.058 0.000 1.119 319 R CA 0.731 56.873 56.100 0.070 0.000 0.970 319 R CB -0.581 29.749 30.300 0.050 0.000 0.864 319 R HN 0.070 nan 8.270 nan 0.000 0.440 320 V N 1.346 121.306 119.914 0.077 0.000 2.307 320 V HA -0.168 3.969 4.120 0.029 0.000 0.245 320 V C 0.922 176.996 176.094 -0.035 0.000 1.045 320 V CA 1.841 64.168 62.300 0.044 0.000 1.024 320 V CB -0.592 31.271 31.823 0.067 0.000 0.651 320 V HN 0.387 nan 8.190 nan 0.000 0.449 321 N N -0.505 118.165 118.700 -0.050 0.000 2.727 321 N HA 0.280 5.037 4.740 0.029 0.000 0.252 321 N C -2.259 173.107 175.510 -0.240 0.000 1.283 321 N CA -1.666 51.188 53.050 -0.326 0.000 0.782 321 N CB 1.714 39.680 38.487 -0.868 0.000 1.199 321 N HN -0.017 nan 8.380 nan 0.000 0.520 322 P HA -0.022 nan 4.420 nan 0.000 0.222 322 P C 0.285 177.535 177.300 -0.085 0.000 1.147 322 P CA 0.884 63.958 63.100 -0.043 0.000 0.790 322 P CB 0.375 32.068 31.700 -0.012 0.000 0.780 323 D N -1.161 119.148 120.400 -0.152 0.000 2.317 323 D HA 0.013 4.670 4.640 0.029 0.000 0.211 323 D C 1.648 177.811 176.300 -0.230 0.000 0.966 323 D CA 1.212 55.132 54.000 -0.134 0.000 0.876 323 D CB -0.250 40.509 40.800 -0.068 0.000 0.927 323 D HN 0.083 nan 8.370 nan 0.000 0.519 324 G N 1.639 110.127 108.800 -0.520 0.000 2.611 324 G HA2 -0.399 3.578 3.960 0.029 0.000 0.301 324 G HA3 -0.399 3.578 3.960 0.029 0.000 0.301 324 G C 1.031 175.536 174.900 -0.658 0.000 1.233 324 G CA 0.555 45.142 45.100 -0.856 0.000 0.993 324 G HN 0.261 nan 8.290 nan 0.000 0.553 325 M N 1.257 120.736 119.600 -0.203 0.000 2.549 325 M HA 0.136 4.634 4.480 0.029 0.000 0.260 325 M C 2.641 178.933 176.300 -0.014 0.000 1.076 325 M CA 1.464 56.755 55.300 -0.015 0.000 1.090 325 M CB -0.143 32.538 32.600 0.135 0.000 1.418 325 M HN 0.691 nan 8.290 nan 0.000 0.486 326 A N -0.470 122.317 122.820 -0.055 0.000 2.235 326 A HA -0.041 4.297 4.320 0.029 0.000 0.208 326 A C 1.727 179.252 177.584 -0.098 0.000 1.172 326 A CA 0.187 52.175 52.037 -0.082 0.000 0.786 326 A CB -0.845 18.102 19.000 -0.087 0.000 0.804 326 A HN 0.501 nan 8.150 nan 0.000 0.479 327 F N 0.762 120.559 119.950 -0.257 0.000 2.102 327 F HA -0.182 4.363 4.527 0.030 0.000 0.298 327 F C 1.880 177.550 175.800 -0.216 0.000 1.105 327 F CA 1.486 59.300 58.000 -0.310 0.000 1.239 327 F CB -0.025 38.718 39.000 -0.428 0.000 0.991 327 F HN 0.188 nan 8.300 nan 0.000 0.474 328 I N 1.870 122.406 120.570 -0.056 0.000 2.091 328 I HA -0.228 3.960 4.170 0.029 0.000 0.239 328 I C -0.260 175.826 176.117 -0.053 0.000 1.061 328 I CA 1.953 63.236 61.300 -0.028 0.000 1.317 328 I CB -2.898 35.209 38.000 0.178 0.000 1.031 328 I HN 0.135 nan 8.210 nan 0.000 0.401 329 P HA -0.103 nan 4.420 nan 0.000 0.217 329 P C 2.212 179.436 177.300 -0.126 0.000 1.151 329 P CA 1.469 64.527 63.100 -0.070 0.000 0.828 329 P CB -0.014 31.502 31.700 -0.307 0.000 0.788 330 L N -1.497 119.607 121.223 -0.199 0.000 2.179 330 L HA 0.002 4.360 4.340 0.029 0.000 0.208 330 L C 2.685 179.392 176.870 -0.272 0.000 1.096 330 L CA 1.100 55.818 54.840 -0.203 0.000 0.779 330 L CB -0.408 41.539 42.059 -0.185 0.000 0.922 330 L HN -0.080 nan 8.230 nan 0.000 0.443 331 R N -1.198 118.995 120.500 -0.511 0.000 2.215 331 R HA 0.151 4.508 4.340 0.029 0.000 0.190 331 R C 2.095 178.108 176.300 -0.478 0.000 0.968 331 R CA 0.517 56.216 56.100 -0.668 0.000 1.122 331 R CB -0.510 28.974 30.300 -1.360 0.000 1.151 331 R HN 0.064 nan 8.270 nan 0.000 0.582 332 V N 1.968 121.556 119.914 -0.542 0.000 2.379 332 V HA -0.089 4.048 4.120 0.029 0.000 0.245 332 V C 2.434 178.606 176.094 0.130 0.000 1.044 332 V CA 1.440 63.674 62.300 -0.111 0.000 1.036 332 V CB -0.364 31.407 31.823 -0.086 0.000 0.664 332 V HN 0.106 nan 8.190 nan 0.000 0.453 333 I N 0.023 120.624 120.570 0.053 0.000 2.202 333 I HA -0.132 4.056 4.170 0.029 0.000 0.242 333 I C -0.231 175.947 176.117 0.101 0.000 1.091 333 I CA 1.605 62.965 61.300 0.100 0.000 1.368 333 I CB -1.223 36.843 38.000 0.109 0.000 1.058 333 I HN 0.351 nan 8.210 nan 0.000 0.410 334 P HA -0.212 nan 4.420 nan 0.000 0.216 334 P C 1.677 179.061 177.300 0.140 0.000 1.150 334 P CA 1.418 64.567 63.100 0.082 0.000 0.837 334 P CB -0.112 31.620 31.700 0.053 0.000 0.786 335 F N 0.146 120.142 119.950 0.076 0.000 2.102 335 F HA -0.175 4.370 4.527 0.030 0.000 0.298 335 F C 1.879 177.731 175.800 0.088 0.000 1.105 335 F CA 1.554 59.636 58.000 0.136 0.000 1.239 335 F CB -0.823 38.369 39.000 0.320 0.000 0.991 335 F HN -0.249 nan 8.300 nan 0.000 0.474 336 L N -0.238 121.074 121.223 0.148 0.000 2.109 336 L HA -0.144 4.213 4.340 0.029 0.000 0.207 336 L C 2.758 179.597 176.870 -0.051 0.000 1.086 336 L CA 0.791 55.638 54.840 0.011 0.000 0.760 336 L CB -0.674 41.464 42.059 0.132 0.000 0.910 336 L HN 0.023 nan 8.230 nan 0.000 0.437 337 R N 0.131 120.628 120.500 -0.004 0.000 2.096 337 R HA -0.209 4.148 4.340 0.029 0.000 0.240 337 R C 2.168 178.433 176.300 -0.057 0.000 1.139 337 R CA 1.427 57.516 56.100 -0.017 0.000 0.952 337 R CB -0.499 29.806 30.300 0.008 0.000 0.854 337 R HN 0.330 nan 8.270 nan 0.000 0.436 338 E N 0.865 121.014 120.200 -0.085 0.000 2.153 338 E HA -0.150 4.218 4.350 0.029 0.000 0.194 338 E C 1.033 177.532 176.600 -0.168 0.000 0.988 338 E CA 1.030 57.363 56.400 -0.111 0.000 0.811 338 E CB 0.176 29.812 29.700 -0.106 0.000 0.746 338 E HN 0.049 nan 8.360 nan 0.000 0.466 339 K N -0.559 119.692 120.400 -0.249 0.000 2.505 339 K HA 0.065 4.403 4.320 0.029 0.000 0.192 339 K C 1.107 177.631 176.600 -0.127 0.000 1.025 339 K CA 0.676 56.822 56.287 -0.235 0.000 1.086 339 K CB 0.218 32.520 32.500 -0.329 0.000 0.840 339 K HN 0.285 nan 8.250 nan 0.000 0.514 340 G N 0.535 109.280 108.800 -0.092 0.000 2.175 340 G HA2 -0.241 3.737 3.960 0.029 0.000 0.244 340 G HA3 -0.241 3.737 3.960 0.029 0.000 0.244 340 G C 0.137 175.013 174.900 -0.039 0.000 0.982 340 G CA 0.046 45.112 45.100 -0.056 0.000 0.641 340 G HN 0.124 nan 8.290 nan 0.000 0.527 341 V N 2.466 122.358 119.914 -0.036 0.000 2.470 341 V HA 0.356 4.493 4.120 0.029 0.000 0.276 341 V C -1.370 174.719 176.094 -0.009 0.000 1.040 341 V CA -1.119 61.172 62.300 -0.015 0.000 1.008 341 V CB 1.068 32.891 31.823 -0.000 0.000 0.990 341 V HN 0.133 nan 8.190 nan 0.000 0.477 342 P HA 0.067 nan 4.420 nan 0.000 0.268 342 P C 0.533 177.835 177.300 0.003 0.000 1.205 342 P CA -0.094 63.003 63.100 -0.004 0.000 0.771 342 P CB 0.624 32.320 31.700 -0.006 0.000 0.858 343 Q N 2.594 122.398 119.800 0.008 0.000 2.152 343 Q HA -0.262 4.096 4.340 0.029 0.000 0.206 343 Q C 1.322 177.329 176.000 0.012 0.000 0.985 343 Q CA 2.129 57.942 55.803 0.017 0.000 0.863 343 Q CB -0.653 28.097 28.738 0.020 0.000 0.904 343 Q HN 0.407 nan 8.270 nan 0.000 0.422 344 E N -1.091 119.112 120.200 0.005 0.000 2.110 344 E HA -0.120 4.247 4.350 0.029 0.000 0.193 344 E C 1.931 178.527 176.600 -0.007 0.000 0.988 344 E CA 1.714 58.114 56.400 0.001 0.000 0.804 344 E CB -0.299 29.401 29.700 -0.002 0.000 0.745 344 E HN 0.391 nan 8.360 nan 0.000 0.458 345 T N 0.766 115.317 114.554 -0.006 0.000 2.777 345 T HA -0.070 4.297 4.350 0.029 0.000 0.266 345 T C 1.815 176.506 174.700 -0.015 0.000 1.040 345 T CA 0.832 62.926 62.100 -0.010 0.000 1.141 345 T CB -0.177 68.688 68.868 -0.006 0.000 0.868 345 T HN 0.081 nan 8.240 nan 0.000 0.444 346 L N 0.714 121.932 121.223 -0.007 0.000 2.093 346 L HA 0.006 4.364 4.340 0.029 0.000 0.208 346 L C 3.035 179.872 176.870 -0.055 0.000 1.085 346 L CA 0.999 55.831 54.840 -0.014 0.000 0.755 346 L CB -0.663 41.407 42.059 0.020 0.000 0.904 346 L HN 0.230 nan 8.230 nan 0.000 0.435 347 A N 0.526 123.324 122.820 -0.035 0.000 1.898 347 A HA -0.080 4.257 4.320 0.029 0.000 0.216 347 A C 2.438 179.974 177.584 -0.081 0.000 1.181 347 A CA 1.526 53.530 52.037 -0.056 0.000 0.620 347 A CB -1.234 17.762 19.000 -0.006 0.000 0.819 347 A HN 0.412 nan 8.150 nan 0.000 0.442 348 G N 0.155 108.924 108.800 -0.052 0.000 2.469 348 G HA2 -0.249 3.729 3.960 0.029 0.000 0.219 348 G HA3 -0.249 3.729 3.960 0.029 0.000 0.219 348 G C 1.510 176.368 174.900 -0.070 0.000 1.150 348 G CA 1.301 46.372 45.100 -0.048 0.000 0.763 348 G HN 0.482 nan 8.290 nan 0.000 0.561 349 I N 1.148 121.669 120.570 -0.082 0.000 2.286 349 I HA -0.101 4.086 4.170 0.029 0.000 0.245 349 I C 3.017 179.034 176.117 -0.166 0.000 1.104 349 I CA 1.732 62.975 61.300 -0.095 0.000 1.397 349 I CB -0.121 37.839 38.000 -0.066 0.000 1.072 349 I HN 0.326 nan 8.210 nan 0.000 0.417 350 T N -3.208 111.177 114.554 -0.280 0.000 3.065 350 T HA 0.149 4.517 4.350 0.029 0.000 0.252 350 T C 1.360 175.774 174.700 -0.475 0.000 1.099 350 T CA 0.357 62.128 62.100 -0.548 0.000 1.063 350 T CB 0.195 68.350 68.868 -1.189 0.000 0.948 350 T HN 0.099 nan 8.240 nan 0.000 0.506 351 V N 0.769 120.528 119.914 -0.259 0.000 3.054 351 V HA 0.058 4.195 4.120 0.029 0.000 0.227 351 V C 2.757 178.814 176.094 -0.062 0.000 1.252 351 V CA 1.074 63.298 62.300 -0.127 0.000 1.279 351 V CB -0.303 31.481 31.823 -0.065 0.000 1.118 351 V HN 0.357 nan 8.190 nan 0.000 0.504 352 T N 1.089 115.610 114.554 -0.055 0.000 2.737 352 T HA -0.140 4.227 4.350 0.029 0.000 0.265 352 T C 1.792 176.483 174.700 -0.014 0.000 1.038 352 T CA 1.830 63.914 62.100 -0.026 0.000 1.144 352 T CB -0.330 68.525 68.868 -0.023 0.000 0.866 352 T HN 0.323 nan 8.240 nan 0.000 0.434 353 N N 1.604 120.287 118.700 -0.029 0.000 2.069 353 N HA -0.052 4.706 4.740 0.029 0.000 0.191 353 N C -0.931 174.598 175.510 0.031 0.000 1.031 353 N CA 1.274 54.316 53.050 -0.012 0.000 0.852 353 N CB -1.554 36.904 38.487 -0.048 0.000 1.018 353 N HN 0.321 nan 8.380 nan 0.000 0.423 354 P HA -0.041 nan 4.420 nan 0.000 0.215 354 P C 1.045 178.408 177.300 0.106 0.000 1.153 354 P CA 1.590 64.741 63.100 0.085 0.000 0.853 354 P CB -0.060 31.660 31.700 0.033 0.000 0.788 355 A N -0.317 122.532 122.820 0.048 0.000 1.898 355 A HA -0.196 4.142 4.320 0.029 0.000 0.216 355 A C 2.395 179.996 177.584 0.029 0.000 1.181 355 A CA 1.454 53.507 52.037 0.027 0.000 0.620 355 A CB -1.132 17.873 19.000 0.008 0.000 0.819 355 A HN 0.011 nan 8.150 nan 0.000 0.442 356 R N -1.913 118.615 120.500 0.047 0.000 2.092 356 R HA -0.127 4.231 4.340 0.029 0.000 0.231 356 R C 1.904 178.254 176.300 0.083 0.000 1.119 356 R CA 1.626 57.753 56.100 0.046 0.000 0.970 356 R CB -0.357 29.970 30.300 0.045 0.000 0.864 356 R HN 0.519 nan 8.270 nan 0.000 0.440 357 F N 0.782 120.707 119.950 -0.043 0.000 2.113 357 F HA -0.073 4.471 4.527 0.027 0.000 0.297 357 F C 1.647 177.417 175.800 -0.051 0.000 1.103 357 F CA 1.357 59.329 58.000 -0.047 0.000 1.248 357 F CB -0.133 38.841 39.000 -0.042 0.000 0.999 357 F HN -0.046 nan 8.300 nan 0.000 0.475 358 L N -0.884 120.272 121.223 -0.111 0.000 2.209 358 L HA 0.008 4.366 4.340 0.029 0.000 0.207 358 L C 1.320 178.084 176.870 -0.176 0.000 1.094 358 L CA 0.410 55.121 54.840 -0.215 0.000 0.790 358 L CB -0.628 41.386 42.059 -0.075 0.000 0.932 358 L HN -0.031 nan 8.230 nan 0.000 0.447 359 S N 0.847 116.481 115.700 -0.110 0.000 2.515 359 S HA 0.127 4.614 4.470 0.029 0.000 0.285 359 S C -2.170 172.364 174.600 -0.111 0.000 1.265 359 S CA -1.338 56.807 58.200 -0.092 0.000 1.079 359 S CB 0.290 63.455 63.200 -0.058 0.000 0.877 359 S HN -0.099 nan 8.310 nan 0.000 0.493 360 P HA 0.211 nan 4.420 nan 0.000 0.264 360 P C -0.461 176.786 177.300 -0.088 0.000 1.193 360 P CA 0.223 63.257 63.100 -0.110 0.000 0.763 360 P CB 0.846 32.492 31.700 -0.089 0.000 0.810 361 T N 1.841 116.339 114.554 -0.094 0.000 2.831 361 T HA 0.228 4.596 4.350 0.029 0.000 0.333 361 T C 0.218 174.873 174.700 -0.076 0.000 1.684 361 T CA -0.601 61.455 62.100 -0.072 0.000 1.049 361 T CB 0.276 69.106 68.868 -0.063 0.000 1.518 361 T HN 0.081 nan 8.240 nan 0.000 0.491 362 L N 1.216 122.404 121.223 -0.057 0.000 2.554 362 L HA 0.468 4.825 4.340 0.029 0.000 0.225 362 L C 1.243 178.081 176.870 -0.052 0.000 1.104 362 L CA 0.197 55.005 54.840 -0.054 0.000 0.866 362 L CB 0.093 42.128 42.059 -0.039 0.000 1.047 362 L HN 0.433 nan 8.230 nan 0.000 0.468 363 R N 0.764 121.235 120.500 -0.048 0.000 2.772 363 R HA 0.494 4.851 4.340 0.029 0.000 0.288 363 R C -0.915 175.363 176.300 -0.037 0.000 1.365 363 R CA -0.143 55.931 56.100 -0.043 0.000 1.023 363 R CB 1.285 31.564 30.300 -0.035 0.000 1.261 363 R HN 0.015 nan 8.270 nan 0.000 0.422 364 A N 0.000 122.799 122.820 -0.035 0.000 2.254 364 A HA 0.000 4.338 4.320 0.029 0.000 0.244 364 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 364 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 364 A HN 0.000 nan 8.150 nan 0.000 0.486