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 3kae_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKLIGKICKS IRYRDYETAI FLAACLLXXX XEYRMLMSIV LYLNGEYTRA DATA SEQUENCE LFHLHKLNTC TSKYYESLCY KKKKDYKKAI KSLESILEGK VERDPDVDAR DATA SEQUENCE IQEMFVDPGD EEFFESLLGD LCTLSGYREE GIGHYVRSFG KSFLFSPVEN DATA SEQUENCE LLLENKVPQK RXXXXXXXXX XXGIEEEYVS DSIEFHESLS PSLVKKYMEH DATA SEQUENCE VPGIGSYFIS NAARRYFNLG MNDKSKACFE LVRRKDPMFL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.605 174.600 0.009 0.000 1.055 3 S CA 0.000 58.205 58.200 0.008 0.000 1.107 3 S CB 0.000 63.206 63.200 0.009 0.000 0.593 4 K N 2.027 122.434 120.400 0.010 0.000 2.360 4 K HA 0.170 4.490 4.320 -0.001 0.000 0.201 4 K C 1.763 178.372 176.600 0.015 0.000 1.046 4 K CA 1.710 58.004 56.287 0.011 0.000 0.945 4 K CB -1.022 31.485 32.500 0.011 0.000 0.750 4 K HN 0.616 nan 8.250 nan 0.000 0.464 5 L N 0.157 121.390 121.223 0.018 0.000 2.187 5 L HA -0.164 4.175 4.340 -0.001 0.000 0.213 5 L C 2.307 179.191 176.870 0.022 0.000 1.100 5 L CA 0.645 55.500 54.840 0.025 0.000 0.765 5 L CB -0.503 41.572 42.059 0.026 0.000 0.904 5 L HN 0.303 nan 8.230 nan 0.000 0.437 6 I N 0.243 120.822 120.570 0.013 0.000 2.113 6 I HA -0.206 3.963 4.170 -0.001 0.000 0.238 6 I C 2.716 178.841 176.117 0.013 0.000 1.070 6 I CA 1.886 63.191 61.300 0.008 0.000 1.332 6 I CB -1.910 36.089 38.000 -0.003 0.000 1.044 6 I HN 0.228 nan 8.210 nan 0.000 0.402 7 G N 0.883 109.690 108.800 0.012 0.000 2.469 7 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.220 7 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.220 7 G C 1.812 176.730 174.900 0.029 0.000 1.136 7 G CA 0.680 45.790 45.100 0.017 0.000 0.759 7 G HN 0.382 nan 8.290 nan 0.000 0.562 8 K N -0.291 120.126 120.400 0.028 0.000 2.103 8 K HA 0.110 4.429 4.320 -0.001 0.000 0.204 8 K C 2.479 179.108 176.600 0.048 0.000 1.052 8 K CA 0.647 56.954 56.287 0.033 0.000 0.945 8 K CB -0.160 32.357 32.500 0.029 0.000 0.722 8 K HN 0.350 nan 8.250 nan 0.000 0.443 9 I N 0.866 121.464 120.570 0.048 0.000 2.179 9 I HA -0.343 3.826 4.170 -0.001 0.000 0.242 9 I C 2.454 178.613 176.117 0.069 0.000 1.088 9 I CA 0.964 62.300 61.300 0.059 0.000 1.357 9 I CB -0.385 37.641 38.000 0.044 0.000 1.051 9 I HN 0.207 nan 8.210 nan 0.000 0.409 10 C N 0.549 119.880 119.300 0.052 0.000 2.413 10 C HA -0.201 4.258 4.460 -0.001 0.000 0.276 10 C C 2.817 177.858 174.990 0.085 0.000 1.248 10 C CA 0.936 59.986 59.018 0.055 0.000 1.742 10 C CB -0.997 26.760 27.740 0.029 0.000 2.017 10 C HN 0.448 nan 8.230 nan 0.000 0.481 11 K N 0.935 121.393 120.400 0.097 0.000 2.097 11 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 11 K C 2.040 178.779 176.600 0.231 0.000 1.049 11 K CA 1.645 58.032 56.287 0.166 0.000 0.933 11 K CB -0.090 32.489 32.500 0.131 0.000 0.717 11 K HN 0.441 nan 8.250 nan 0.000 0.442 12 S N 0.697 116.482 115.700 0.141 0.000 2.406 12 S HA -0.030 4.440 4.470 -0.001 0.000 0.228 12 S C 1.812 176.489 174.600 0.127 0.000 1.020 12 S CA 0.801 59.075 58.200 0.125 0.000 0.965 12 S CB -0.107 63.144 63.200 0.085 0.000 0.798 12 S HN 0.237 nan 8.310 nan 0.000 0.488 13 I N 1.632 122.294 120.570 0.154 0.000 2.163 13 I HA -0.167 4.003 4.170 -0.001 0.000 0.240 13 I C 2.636 178.816 176.117 0.105 0.000 1.081 13 I CA 1.207 62.631 61.300 0.208 0.000 1.353 13 I CB -0.295 37.828 38.000 0.207 0.000 1.054 13 I HN 0.189 nan 8.210 nan 0.000 0.407 14 R N 0.456 120.996 120.500 0.066 0.000 2.185 14 R HA -0.236 4.103 4.340 -0.001 0.000 0.247 14 R C 1.686 177.873 176.300 -0.188 0.000 1.159 14 R CA 1.897 57.964 56.100 -0.056 0.000 0.988 14 R CB -0.312 29.938 30.300 -0.083 0.000 0.871 14 R HN 0.361 nan 8.270 nan 0.000 0.458 15 Y N 0.189 120.452 120.300 -0.061 0.000 2.457 15 Y HA 0.244 4.794 4.550 -0.001 0.000 0.263 15 Y C 0.327 176.113 175.900 -0.190 0.000 1.164 15 Y CA -0.139 57.904 58.100 -0.096 0.000 1.274 15 Y CB 0.650 39.065 38.460 -0.075 0.000 1.097 15 Y HN -0.008 nan 8.280 nan 0.000 0.523 16 R N -0.261 120.111 120.500 -0.213 0.000 3.875 16 R HA -0.231 4.108 4.340 -0.001 0.000 0.321 16 R C -0.707 175.199 176.300 -0.657 0.000 1.196 16 R CA 0.925 56.621 56.100 -0.672 0.000 0.868 16 R CB -2.467 27.587 30.300 -0.412 0.000 1.333 16 R HN 0.363 nan 8.270 nan 0.000 0.522 17 D N 0.366 120.585 120.400 -0.302 0.000 2.517 17 D HA 0.134 4.773 4.640 -0.001 0.000 0.220 17 D C 0.759 177.023 176.300 -0.059 0.000 1.158 17 D CA -0.223 53.685 54.000 -0.154 0.000 0.992 17 D CB -0.008 40.761 40.800 -0.052 0.000 1.058 17 D HN 0.077 nan 8.370 nan 0.000 0.516 18 Y N 1.265 121.580 120.300 0.025 0.000 2.314 18 Y HA -0.021 4.528 4.550 -0.001 0.000 0.294 18 Y C 2.137 178.047 175.900 0.016 0.000 1.119 18 Y CA 0.337 58.448 58.100 0.018 0.000 1.179 18 Y CB -0.130 38.331 38.460 0.002 0.000 1.025 18 Y HN 0.316 nan 8.280 nan 0.000 0.541 19 E N -0.112 120.178 120.200 0.149 0.000 2.070 19 E HA -0.191 4.158 4.350 -0.001 0.000 0.197 19 E C 2.129 178.795 176.600 0.110 0.000 1.004 19 E CA 2.008 58.467 56.400 0.098 0.000 0.805 19 E CB -0.881 28.848 29.700 0.049 0.000 0.744 19 E HN 0.396 nan 8.360 nan 0.000 0.451 20 T N 1.312 115.910 114.554 0.074 0.000 2.720 20 T HA -0.142 4.207 4.350 -0.001 0.000 0.268 20 T C 1.926 176.709 174.700 0.139 0.000 1.037 20 T CA 1.718 63.864 62.100 0.077 0.000 1.144 20 T CB -0.256 68.624 68.868 0.019 0.000 0.864 20 T HN 0.326 nan 8.240 nan 0.000 0.444 21 A N 0.921 123.822 122.820 0.134 0.000 1.898 21 A HA 0.028 4.347 4.320 -0.001 0.000 0.216 21 A C 2.284 179.926 177.584 0.097 0.000 1.181 21 A CA 1.053 53.165 52.037 0.125 0.000 0.620 21 A CB -0.706 18.391 19.000 0.162 0.000 0.819 21 A HN 0.518 nan 8.150 nan 0.000 0.442 22 I N -1.897 118.731 120.570 0.097 0.000 2.179 22 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 22 I C 2.356 178.508 176.117 0.058 0.000 1.088 22 I CA 1.698 63.024 61.300 0.042 0.000 1.357 22 I CB -0.386 37.634 38.000 0.034 0.000 1.051 22 I HN 0.436 nan 8.210 nan 0.000 0.409 23 F N 1.607 121.551 119.950 -0.010 0.000 2.069 23 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 23 F C 2.275 178.070 175.800 -0.008 0.000 1.113 23 F CA 1.746 59.740 58.000 -0.010 0.000 1.214 23 F CB -0.297 38.700 39.000 -0.006 0.000 0.978 23 F HN -0.130 nan 8.300 nan 0.000 0.474 24 L N -0.260 121.121 121.223 0.262 0.000 2.191 24 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 24 L C 2.677 179.551 176.870 0.005 0.000 1.103 24 L CA 1.000 55.925 54.840 0.142 0.000 0.769 24 L CB -1.135 41.010 42.059 0.143 0.000 0.908 24 L HN 0.294 nan 8.230 nan 0.000 0.438 25 A N 0.038 122.850 122.820 -0.013 0.000 1.897 25 A HA -0.079 4.241 4.320 -0.001 0.000 0.215 25 A C 2.560 180.089 177.584 -0.092 0.000 1.181 25 A CA 1.387 53.396 52.037 -0.047 0.000 0.620 25 A CB -0.575 18.390 19.000 -0.058 0.000 0.821 25 A HN 0.364 nan 8.150 nan 0.000 0.443 26 A N -0.845 121.886 122.820 -0.148 0.000 1.978 26 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 26 A C 2.222 179.691 177.584 -0.192 0.000 1.170 26 A CA 1.743 53.671 52.037 -0.182 0.000 0.636 26 A CB -1.262 17.581 19.000 -0.263 0.000 0.810 26 A HN 0.613 nan 8.150 nan 0.000 0.448 27 C N -1.638 117.520 119.300 -0.237 0.000 2.435 27 C HA 0.014 4.474 4.460 -0.001 0.000 0.279 27 C C 2.400 177.345 174.990 -0.076 0.000 1.321 27 C CA 1.007 59.924 59.018 -0.167 0.000 1.752 27 C CB -1.257 26.404 27.740 -0.131 0.000 1.959 27 C HN 0.612 nan 8.230 nan 0.000 0.500 28 L N 0.115 121.304 121.223 -0.056 0.000 2.270 28 L HA 0.255 4.594 4.340 -0.001 0.000 0.210 28 L C 1.256 178.119 176.870 -0.012 0.000 1.104 28 L CA 0.920 55.746 54.840 -0.023 0.000 0.804 28 L CB -0.664 41.387 42.059 -0.013 0.000 0.937 28 L HN 0.242 nan 8.230 nan 0.000 0.450 35 Y N 1.413 121.751 120.300 0.062 0.000 2.542 35 Y HA 0.426 4.975 4.550 -0.001 0.000 0.349 35 Y C 1.940 177.871 175.900 0.052 0.000 1.215 35 Y CA 1.477 59.622 58.100 0.075 0.000 1.253 35 Y CB -1.130 37.360 38.460 0.049 0.000 1.120 35 Y HN 0.445 nan 8.280 nan 0.000 0.487 36 R N -0.518 120.011 120.500 0.050 0.000 2.193 36 R HA -0.068 4.271 4.340 -0.001 0.000 0.213 36 R C 2.097 178.403 176.300 0.010 0.000 1.055 36 R CA 1.186 57.312 56.100 0.044 0.000 0.995 36 R CB -0.189 30.165 30.300 0.089 0.000 0.893 36 R HN 0.592 nan 8.270 nan 0.000 0.459 37 M N 0.784 120.394 119.600 0.017 0.000 2.080 37 M HA -0.173 4.306 4.480 -0.001 0.000 0.260 37 M C 1.851 178.137 176.300 -0.023 0.000 1.068 37 M CA 1.462 56.751 55.300 -0.018 0.000 1.109 37 M CB -0.528 32.056 32.600 -0.026 0.000 1.342 37 M HN 0.255 nan 8.290 nan 0.000 0.405 38 L N -0.181 121.066 121.223 0.041 0.000 2.042 38 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 38 L C 2.313 179.136 176.870 -0.078 0.000 1.076 38 L CA 2.191 57.030 54.840 -0.001 0.000 0.749 38 L CB -0.957 41.112 42.059 0.017 0.000 0.893 38 L HN 0.512 nan 8.230 nan 0.000 0.432 39 M N -0.986 118.549 119.600 -0.108 0.000 2.086 39 M HA -0.181 4.298 4.480 -0.001 0.000 0.261 39 M C 2.312 178.475 176.300 -0.229 0.000 1.067 39 M CA 2.139 57.318 55.300 -0.202 0.000 1.116 39 M CB -0.668 31.740 32.600 -0.320 0.000 1.348 39 M HN 0.262 nan 8.290 nan 0.000 0.407 40 S N 0.553 116.136 115.700 -0.194 0.000 2.370 40 S HA -0.116 4.353 4.470 -0.001 0.000 0.226 40 S C 1.896 176.391 174.600 -0.176 0.000 1.033 40 S CA 1.753 59.866 58.200 -0.146 0.000 1.011 40 S CB -0.638 62.500 63.200 -0.103 0.000 0.852 40 S HN 0.576 nan 8.310 nan 0.000 0.457 41 I N 1.062 121.459 120.570 -0.289 0.000 2.113 41 I HA -0.165 4.004 4.170 -0.001 0.000 0.238 41 I C 2.196 178.230 176.117 -0.139 0.000 1.070 41 I CA 1.111 62.194 61.300 -0.362 0.000 1.332 41 I CB -0.679 37.093 38.000 -0.379 0.000 1.044 41 I HN 0.146 nan 8.210 nan 0.000 0.402 42 V N 0.714 120.545 119.914 -0.138 0.000 2.469 42 V HA -0.276 3.843 4.120 -0.001 0.000 0.251 42 V C 2.399 178.371 176.094 -0.204 0.000 1.064 42 V CA 1.436 63.641 62.300 -0.159 0.000 1.066 42 V CB -0.566 31.214 31.823 -0.070 0.000 0.667 42 V HN 0.321 nan 8.190 nan 0.000 0.461 43 L N -1.083 120.053 121.223 -0.146 0.000 2.056 43 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 43 L C 2.229 179.005 176.870 -0.157 0.000 1.078 43 L CA 1.875 56.628 54.840 -0.144 0.000 0.749 43 L CB -1.144 40.849 42.059 -0.109 0.000 0.901 43 L HN 0.490 nan 8.230 nan 0.000 0.433 44 Y N -0.355 119.855 120.300 -0.149 0.000 2.145 44 Y HA -0.249 4.300 4.550 -0.002 0.000 0.286 44 Y C 2.348 178.188 175.900 -0.101 0.000 1.145 44 Y CA 1.705 59.790 58.100 -0.025 0.000 1.148 44 Y CB -0.244 38.330 38.460 0.189 0.000 0.981 44 Y HN 0.105 nan 8.280 nan 0.000 0.507 45 L N 0.477 121.627 121.223 -0.121 0.000 2.127 45 L HA -0.264 4.075 4.340 -0.001 0.000 0.211 45 L C 2.106 178.621 176.870 -0.592 0.000 1.089 45 L CA 1.705 56.312 54.840 -0.387 0.000 0.757 45 L CB -0.595 41.061 42.059 -0.671 0.000 0.899 45 L HN 0.402 nan 8.230 nan 0.000 0.434 46 N N -0.157 118.217 118.700 -0.543 0.000 2.383 46 N HA -0.041 4.698 4.740 -0.001 0.000 0.192 46 N C 1.116 176.453 175.510 -0.288 0.000 1.141 46 N CA 0.593 53.469 53.050 -0.290 0.000 0.851 46 N CB 0.324 38.716 38.487 -0.158 0.000 0.976 46 N HN 0.392 nan 8.380 nan 0.000 0.465 47 G N 1.150 109.650 108.800 -0.499 0.000 2.143 47 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.249 47 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.249 47 G C -0.361 173.900 174.900 -1.065 0.000 0.981 47 G CA -0.110 44.545 45.100 -0.741 0.000 0.665 47 G HN 0.531 nan 8.290 nan 0.000 0.528 48 E N 0.285 120.003 120.200 -0.802 0.000 2.373 48 E HA 0.444 4.793 4.350 -0.001 0.000 0.233 48 E C 0.593 176.960 176.600 -0.389 0.000 1.035 48 E CA -0.788 55.311 56.400 -0.502 0.000 0.930 48 E CB 0.158 29.711 29.700 -0.246 0.000 1.278 48 E HN 0.501 nan 8.360 nan 0.000 0.452 49 Y N 0.232 120.508 120.300 -0.039 0.000 2.220 49 Y HA -0.146 4.403 4.550 -0.002 0.000 0.291 49 Y C 2.484 178.376 175.900 -0.013 0.000 1.129 49 Y CA 0.873 58.970 58.100 -0.005 0.000 1.161 49 Y CB -0.491 37.968 38.460 -0.002 0.000 0.997 49 Y HN 0.265 nan 8.280 nan 0.000 0.522 50 T N 0.237 114.859 114.554 0.114 0.000 2.788 50 T HA -0.143 4.206 4.350 -0.001 0.000 0.268 50 T C 1.917 176.656 174.700 0.064 0.000 1.044 50 T CA 1.388 63.535 62.100 0.079 0.000 1.139 50 T CB -0.199 68.714 68.868 0.076 0.000 0.867 50 T HN 0.285 nan 8.240 nan 0.000 0.454 51 R N 0.863 121.385 120.500 0.037 0.000 2.092 51 R HA 0.112 4.451 4.340 -0.001 0.000 0.231 51 R C 2.785 179.174 176.300 0.148 0.000 1.119 51 R CA 1.130 57.265 56.100 0.058 0.000 0.970 51 R CB -0.364 29.933 30.300 -0.005 0.000 0.864 51 R HN 0.365 nan 8.270 nan 0.000 0.440 52 A N 0.939 123.809 122.820 0.083 0.000 1.968 52 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 52 A C 2.095 179.707 177.584 0.047 0.000 1.169 52 A CA 0.865 52.957 52.037 0.091 0.000 0.638 52 A CB -0.310 18.752 19.000 0.104 0.000 0.812 52 A HN 0.162 nan 8.150 nan 0.000 0.446 53 L N -1.930 119.261 121.223 -0.053 0.000 2.093 53 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 53 L C 2.409 178.996 176.870 -0.472 0.000 1.085 53 L CA 1.408 56.042 54.840 -0.343 0.000 0.755 53 L CB -0.499 41.329 42.059 -0.385 0.000 0.904 53 L HN 0.522 nan 8.230 nan 0.000 0.435 54 F N 0.346 120.132 119.950 -0.273 0.000 2.091 54 F HA -0.324 4.202 4.527 -0.001 0.000 0.299 54 F C 2.683 178.357 175.800 -0.210 0.000 1.103 54 F CA 1.885 59.765 58.000 -0.200 0.000 1.228 54 F CB -0.386 38.534 39.000 -0.133 0.000 0.984 54 F HN 0.154 nan 8.300 nan 0.000 0.477 55 H N -0.166 119.013 119.070 0.180 0.000 2.428 55 H HA -0.028 4.528 4.556 -0.001 0.000 0.296 55 H C 2.403 177.697 175.328 -0.057 0.000 1.062 55 H CA 1.681 57.782 56.048 0.088 0.000 1.350 55 H CB -0.301 29.526 29.762 0.108 0.000 1.403 55 H HN 0.343 nan 8.280 nan 0.000 0.533 56 L N 0.189 121.407 121.223 -0.009 0.000 2.109 56 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 56 L C 2.498 179.360 176.870 -0.013 0.000 1.086 56 L CA 0.706 55.521 54.840 -0.042 0.000 0.760 56 L CB -0.382 41.628 42.059 -0.081 0.000 0.910 56 L HN 0.270 nan 8.230 nan 0.000 0.437 57 H N 0.847 119.879 119.070 -0.063 0.000 2.457 57 H HA -0.127 4.428 4.556 -0.001 0.000 0.297 57 H C 1.813 177.078 175.328 -0.105 0.000 1.092 57 H CA 0.974 56.969 56.048 -0.087 0.000 1.309 57 H CB -0.186 29.494 29.762 -0.137 0.000 1.382 57 H HN 0.341 nan 8.280 nan 0.000 0.535 58 K N 0.452 120.842 120.400 -0.017 0.000 2.525 58 K HA 0.113 4.433 4.320 -0.001 0.000 0.192 58 K C 0.389 176.981 176.600 -0.014 0.000 1.029 58 K CA 0.292 56.550 56.287 -0.048 0.000 1.029 58 K CB 0.521 32.968 32.500 -0.088 0.000 0.814 58 K HN 0.157 nan 8.250 nan 0.000 0.503 59 L N -0.217 121.009 121.223 0.004 0.000 2.279 59 L HA 0.364 4.704 4.340 -0.001 0.000 0.262 59 L C -0.049 176.821 176.870 0.001 0.000 1.019 59 L CA -0.961 53.877 54.840 -0.003 0.000 0.823 59 L CB 1.454 43.506 42.059 -0.011 0.000 1.358 59 L HN -0.030 nan 8.230 nan 0.000 0.432 60 N N 0.453 119.144 118.700 -0.015 0.000 2.785 60 N HA 0.151 4.891 4.740 -0.001 0.000 0.224 60 N C -1.382 174.108 175.510 -0.033 0.000 1.448 60 N CA 0.042 53.083 53.050 -0.015 0.000 0.748 60 N CB 1.103 39.582 38.487 -0.013 0.000 1.385 60 N HN 0.849 nan 8.380 nan 0.000 0.538 61 T N -2.328 112.198 114.554 -0.047 0.000 2.888 61 T HA 0.298 4.647 4.350 -0.001 0.000 0.288 61 T C 2.081 176.748 174.700 -0.056 0.000 1.063 61 T CA -0.513 61.546 62.100 -0.069 0.000 1.010 61 T CB 1.068 69.860 68.868 -0.127 0.000 1.214 61 T HN 0.328 nan 8.240 nan 0.000 0.533 62 C N 0.047 119.310 119.300 -0.062 0.000 2.413 62 C HA -0.045 4.414 4.460 -0.001 0.000 0.276 62 C C 2.607 177.611 174.990 0.023 0.000 1.248 62 C CA 1.421 60.411 59.018 -0.046 0.000 1.742 62 C CB -2.270 25.448 27.740 -0.037 0.000 2.017 62 C HN 0.944 nan 8.230 nan 0.000 0.481 63 T N 1.937 116.479 114.554 -0.020 0.000 2.821 63 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 63 T C 2.174 176.972 174.700 0.164 0.000 1.046 63 T CA 2.195 64.334 62.100 0.064 0.000 1.139 63 T CB -0.511 68.245 68.868 -0.187 0.000 0.871 63 T HN 0.872 nan 8.240 nan 0.000 0.454 64 S N 1.484 117.202 115.700 0.030 0.000 2.357 64 S HA -0.067 4.403 4.470 -0.001 0.000 0.221 64 S C 2.054 176.710 174.600 0.094 0.000 1.031 64 S CA 0.658 58.889 58.200 0.051 0.000 0.982 64 S CB -0.224 62.969 63.200 -0.012 0.000 0.853 64 S HN 0.145 nan 8.310 nan 0.000 0.458 65 K N 0.293 120.737 120.400 0.073 0.000 2.147 65 K HA -0.013 4.307 4.320 -0.001 0.000 0.205 65 K C 1.868 178.526 176.600 0.096 0.000 1.049 65 K CA 1.216 57.545 56.287 0.071 0.000 0.936 65 K CB -0.845 31.669 32.500 0.024 0.000 0.722 65 K HN 0.629 nan 8.250 nan 0.000 0.446 66 Y N 0.479 120.782 120.300 0.005 0.000 2.114 66 Y HA -0.275 4.274 4.550 -0.001 0.000 0.284 66 Y C 2.106 177.944 175.900 -0.104 0.000 1.143 66 Y CA 1.614 59.706 58.100 -0.013 0.000 1.135 66 Y CB -0.615 37.864 38.460 0.032 0.000 0.980 66 Y HN 0.012 nan 8.280 nan 0.000 0.499 67 Y N 0.436 120.682 120.300 -0.089 0.000 2.274 67 Y HA -0.204 4.345 4.550 -0.002 0.000 0.290 67 Y C 2.622 178.398 175.900 -0.208 0.000 1.145 67 Y CA 1.792 59.745 58.100 -0.246 0.000 1.203 67 Y CB -0.401 37.967 38.460 -0.154 0.000 0.984 67 Y HN 0.266 nan 8.280 nan 0.000 0.533 68 E N -0.626 119.573 120.200 -0.002 0.000 2.038 68 E HA -0.251 4.099 4.350 -0.001 0.000 0.195 68 E C 2.485 179.035 176.600 -0.085 0.000 1.000 68 E CA 1.410 57.758 56.400 -0.088 0.000 0.803 68 E CB -0.229 29.485 29.700 0.024 0.000 0.750 68 E HN 0.271 nan 8.360 nan 0.000 0.448 69 S N -0.057 115.631 115.700 -0.019 0.000 2.370 69 S HA -0.129 4.340 4.470 -0.001 0.000 0.226 69 S C 1.969 176.526 174.600 -0.070 0.000 1.033 69 S CA 0.919 59.133 58.200 0.023 0.000 1.011 69 S CB -0.222 62.947 63.200 -0.052 0.000 0.852 69 S HN 0.241 nan 8.310 nan 0.000 0.457 70 L N 0.513 121.575 121.223 -0.270 0.000 2.046 70 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 70 L C 2.741 179.589 176.870 -0.037 0.000 1.077 70 L CA 1.208 55.911 54.840 -0.227 0.000 0.747 70 L CB -0.906 40.847 42.059 -0.511 0.000 0.896 70 L HN 0.452 nan 8.230 nan 0.000 0.432 71 C N -1.285 118.011 119.300 -0.008 0.000 2.446 71 C HA -0.172 4.287 4.460 -0.001 0.000 0.277 71 C C 2.705 177.660 174.990 -0.059 0.000 1.275 71 C CA 0.099 59.128 59.018 0.018 0.000 1.727 71 C CB -0.884 26.879 27.740 0.039 0.000 2.010 71 C HN 0.425 nan 8.230 nan 0.000 0.486 72 Y N 1.487 121.791 120.300 0.007 0.000 2.224 72 Y HA -0.169 4.380 4.550 -0.001 0.000 0.289 72 Y C 2.516 178.387 175.900 -0.048 0.000 1.146 72 Y CA 1.629 59.722 58.100 -0.011 0.000 1.182 72 Y CB -0.639 37.827 38.460 0.009 0.000 0.983 72 Y HN 0.381 nan 8.280 nan 0.000 0.524 73 K N 0.244 120.724 120.400 0.134 0.000 2.062 73 K HA -0.150 4.170 4.320 -0.001 0.000 0.205 73 K C 2.014 178.635 176.600 0.036 0.000 1.051 73 K CA 1.039 57.412 56.287 0.144 0.000 0.941 73 K CB 0.080 32.660 32.500 0.133 0.000 0.719 73 K HN -0.020 nan 8.250 nan 0.000 0.440 74 K N 1.124 121.445 120.400 -0.131 0.000 2.113 74 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 74 K C 1.609 178.120 176.600 -0.147 0.000 1.047 74 K CA 1.537 57.648 56.287 -0.293 0.000 0.928 74 K CB -0.074 31.839 32.500 -0.978 0.000 0.716 74 K HN 0.228 nan 8.250 nan 0.000 0.446 75 K N 0.545 120.894 120.400 -0.084 0.000 2.417 75 K HA 0.077 4.396 4.320 -0.001 0.000 0.196 75 K C 0.018 176.550 176.600 -0.112 0.000 1.023 75 K CA -0.036 56.236 56.287 -0.025 0.000 1.122 75 K CB 0.245 32.785 32.500 0.067 0.000 0.850 75 K HN 0.058 nan 8.250 nan 0.000 0.521 76 K N 0.768 121.032 120.400 -0.227 0.000 3.130 76 K HA -0.187 4.132 4.320 -0.001 0.000 0.282 76 K C -0.415 175.659 176.600 -0.876 0.000 1.145 76 K CA 0.900 56.766 56.287 -0.702 0.000 0.831 76 K CB -1.078 31.163 32.500 -0.432 0.000 1.226 76 K HN 0.188 nan 8.250 nan 0.000 0.478 77 D N 0.322 120.482 120.400 -0.400 0.000 2.558 77 D HA 0.060 4.699 4.640 -0.001 0.000 0.221 77 D C 0.618 176.790 176.300 -0.214 0.000 1.143 77 D CA -0.130 53.704 54.000 -0.276 0.000 1.010 77 D CB 0.050 40.773 40.800 -0.129 0.000 1.068 77 D HN 0.119 nan 8.370 nan 0.000 0.511 78 Y N 1.606 121.896 120.300 -0.018 0.000 2.293 78 Y HA -0.123 4.426 4.550 -0.001 0.000 0.291 78 Y C 2.688 178.551 175.900 -0.061 0.000 1.137 78 Y CA 1.321 59.410 58.100 -0.017 0.000 1.202 78 Y CB -0.906 37.562 38.460 0.014 0.000 0.990 78 Y HN 0.366 nan 8.280 nan 0.000 0.537 79 K N 1.062 121.486 120.400 0.040 0.000 2.097 79 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 79 K C 1.920 178.444 176.600 -0.126 0.000 1.049 79 K CA 1.809 58.075 56.287 -0.036 0.000 0.933 79 K CB -0.709 31.764 32.500 -0.046 0.000 0.717 79 K HN 0.444 nan 8.250 nan 0.000 0.442 80 K N -0.486 119.754 120.400 -0.267 0.000 2.076 80 K HA 0.137 4.456 4.320 -0.001 0.000 0.204 80 K C 2.708 179.147 176.600 -0.269 0.000 1.051 80 K CA 0.795 56.785 56.287 -0.495 0.000 0.949 80 K CB -0.229 31.516 32.500 -1.259 0.000 0.726 80 K HN 0.346 nan 8.250 nan 0.000 0.443 81 A N 2.062 124.829 122.820 -0.089 0.000 1.884 81 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 81 A C 2.156 179.771 177.584 0.051 0.000 1.197 81 A CA 1.655 53.770 52.037 0.129 0.000 0.637 81 A CB -0.841 18.267 19.000 0.180 0.000 0.827 81 A HN 0.194 nan 8.150 nan 0.000 0.450 82 I N -0.742 119.833 120.570 0.008 0.000 2.127 82 I HA -0.285 3.884 4.170 -0.001 0.000 0.241 82 I C 2.747 178.836 176.117 -0.047 0.000 1.075 82 I CA 1.857 63.135 61.300 -0.036 0.000 1.334 82 I CB -0.482 37.483 38.000 -0.059 0.000 1.040 82 I HN 0.218 nan 8.210 nan 0.000 0.405 83 K N 0.253 120.620 120.400 -0.056 0.000 2.074 83 K HA -0.155 4.165 4.320 -0.001 0.000 0.209 83 K C 2.299 178.884 176.600 -0.024 0.000 1.048 83 K CA 1.641 57.896 56.287 -0.053 0.000 0.926 83 K CB -0.729 31.728 32.500 -0.072 0.000 0.713 83 K HN 0.397 nan 8.250 nan 0.000 0.444 84 S N 0.634 116.344 115.700 0.018 0.000 2.368 84 S HA -0.000 4.469 4.470 -0.001 0.000 0.225 84 S C 1.855 176.457 174.600 0.004 0.000 1.030 84 S CA 1.334 59.568 58.200 0.056 0.000 0.999 84 S CB -0.298 62.997 63.200 0.159 0.000 0.844 84 S HN 0.275 nan 8.310 nan 0.000 0.459 85 L N 1.158 122.376 121.223 -0.009 0.000 2.056 85 L HA -0.117 4.223 4.340 -0.001 0.000 0.207 85 L C 2.506 179.310 176.870 -0.110 0.000 1.078 85 L CA 1.269 56.080 54.840 -0.048 0.000 0.749 85 L CB -0.557 41.498 42.059 -0.007 0.000 0.901 85 L HN 0.359 nan 8.230 nan 0.000 0.433 86 E N -0.400 119.751 120.200 -0.082 0.000 2.153 86 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 86 E C 2.262 178.811 176.600 -0.085 0.000 0.988 86 E CA 1.305 57.655 56.400 -0.083 0.000 0.811 86 E CB -0.041 29.620 29.700 -0.065 0.000 0.746 86 E HN 0.355 nan 8.360 nan 0.000 0.466 87 S N 0.856 116.511 115.700 -0.075 0.000 2.374 87 S HA -0.198 4.271 4.470 -0.001 0.000 0.227 87 S C 1.984 176.523 174.600 -0.103 0.000 1.037 87 S CA 1.069 59.227 58.200 -0.070 0.000 1.024 87 S CB -0.228 62.944 63.200 -0.047 0.000 0.861 87 S HN 0.237 nan 8.310 nan 0.000 0.456 88 I N 1.047 121.517 120.570 -0.167 0.000 2.133 88 I HA -0.142 4.027 4.170 -0.001 0.000 0.238 88 I C 2.138 178.120 176.117 -0.225 0.000 1.074 88 I CA 1.122 62.269 61.300 -0.255 0.000 1.342 88 I CB -0.520 37.166 38.000 -0.522 0.000 1.053 88 I HN 0.204 nan 8.210 nan 0.000 0.404 89 L N 0.555 121.641 121.223 -0.229 0.000 2.127 89 L HA -0.203 4.136 4.340 -0.001 0.000 0.211 89 L C 2.144 178.977 176.870 -0.062 0.000 1.089 89 L CA 1.483 56.251 54.840 -0.119 0.000 0.757 89 L CB -0.539 41.479 42.059 -0.069 0.000 0.899 89 L HN 0.338 nan 8.230 nan 0.000 0.434 90 E N -0.238 119.922 120.200 -0.066 0.000 2.502 90 E HA 0.035 4.384 4.350 -0.001 0.000 0.194 90 E C 1.091 177.666 176.600 -0.041 0.000 1.062 90 E CA 0.411 56.786 56.400 -0.042 0.000 0.867 90 E CB 0.118 29.794 29.700 -0.040 0.000 0.888 90 E HN 0.522 nan 8.360 nan 0.000 0.510 91 G N 2.865 111.632 108.800 -0.055 0.000 2.272 91 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.280 91 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.280 91 G C 0.271 175.148 174.900 -0.039 0.000 1.067 91 G CA 0.803 45.876 45.100 -0.045 0.000 0.902 91 G HN 0.396 nan 8.290 nan 0.000 0.500 92 K N -1.229 119.144 120.400 -0.045 0.000 2.699 92 K HA 0.569 4.888 4.320 -0.001 0.000 0.210 92 K C 0.435 177.013 176.600 -0.037 0.000 1.076 92 K CA -0.054 56.212 56.287 -0.036 0.000 1.109 92 K CB 0.871 33.351 32.500 -0.033 0.000 0.862 92 K HN 0.886 nan 8.250 nan 0.000 0.470 93 V N -2.396 117.493 119.914 -0.042 0.000 3.001 93 V HA 0.481 4.600 4.120 -0.001 0.000 0.314 93 V C -0.720 175.354 176.094 -0.034 0.000 1.099 93 V CA -1.101 61.175 62.300 -0.040 0.000 0.989 93 V CB 1.998 33.789 31.823 -0.053 0.000 1.040 93 V HN 0.151 nan 8.190 nan 0.000 0.434 94 E N 1.482 121.663 120.200 -0.032 0.000 2.314 94 E HA 0.429 4.778 4.350 -0.001 0.000 0.262 94 E C -0.540 176.042 176.600 -0.031 0.000 1.093 94 E CA -0.731 55.653 56.400 -0.027 0.000 0.908 94 E CB 0.972 30.657 29.700 -0.024 0.000 1.091 94 E HN 0.664 nan 8.360 nan 0.000 0.425 95 R N 1.158 121.647 120.500 -0.018 0.000 2.489 95 R HA 0.088 4.427 4.340 -0.001 0.000 0.287 95 R C -0.366 175.920 176.300 -0.024 0.000 1.053 95 R CA -0.142 55.951 56.100 -0.011 0.000 1.036 95 R CB 0.069 30.373 30.300 0.008 0.000 0.966 95 R HN 0.402 nan 8.270 nan 0.000 0.432 96 D N 3.178 123.550 120.400 -0.047 0.000 2.419 96 D HA 0.025 4.664 4.640 -0.001 0.000 0.236 96 D C -2.044 174.271 176.300 0.026 0.000 1.165 96 D CA -0.285 53.662 54.000 -0.087 0.000 0.882 96 D CB 0.324 40.978 40.800 -0.244 0.000 1.201 96 D HN 0.234 nan 8.370 nan 0.000 0.443 97 P HA 0.177 nan 4.420 nan 0.000 0.271 97 P C -0.775 176.611 177.300 0.143 0.000 1.218 97 P CA -0.083 63.070 63.100 0.089 0.000 0.780 97 P CB 0.203 31.956 31.700 0.089 0.000 0.901 98 D N 1.253 121.710 120.400 0.094 0.000 2.412 98 D HA 0.372 5.011 4.640 -0.001 0.000 0.257 98 D C 0.433 176.781 176.300 0.080 0.000 1.217 98 D CA -0.083 53.966 54.000 0.082 0.000 0.897 98 D CB -0.106 40.724 40.800 0.050 0.000 1.132 98 D HN 0.331 nan 8.370 nan 0.000 0.493 99 V N -0.630 119.328 119.914 0.072 0.000 3.156 99 V HA 0.713 4.832 4.120 -0.001 0.000 0.311 99 V C 0.017 176.098 176.094 -0.021 0.000 1.208 99 V CA -1.145 61.177 62.300 0.035 0.000 1.063 99 V CB 1.826 33.680 31.823 0.052 0.000 1.098 99 V HN 0.555 nan 8.190 nan 0.000 0.452 100 D N 0.725 121.104 120.400 -0.035 0.000 2.548 100 D HA 0.261 4.901 4.640 -0.001 0.000 0.231 100 D C 1.259 177.508 176.300 -0.086 0.000 1.142 100 D CA 1.111 55.082 54.000 -0.048 0.000 0.866 100 D CB 1.564 42.338 40.800 -0.044 0.000 1.190 100 D HN 1.000 nan 8.370 nan 0.000 0.469 101 A N 4.390 127.171 122.820 -0.065 0.000 1.978 101 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 101 A C 2.098 179.621 177.584 -0.102 0.000 1.170 101 A CA 1.403 53.395 52.037 -0.074 0.000 0.636 101 A CB -0.271 18.703 19.000 -0.044 0.000 0.810 101 A HN 0.725 nan 8.150 nan 0.000 0.448 102 R N -0.765 119.681 120.500 -0.090 0.000 2.148 102 R HA -0.009 4.330 4.340 -0.001 0.000 0.227 102 R C 1.649 177.861 176.300 -0.147 0.000 1.103 102 R CA 1.116 57.163 56.100 -0.089 0.000 0.983 102 R CB -0.195 30.073 30.300 -0.054 0.000 0.874 102 R HN 0.438 nan 8.270 nan 0.000 0.451 103 I N 0.704 121.149 120.570 -0.209 0.000 2.400 103 I HA -0.141 4.028 4.170 -0.001 0.000 0.248 103 I C 2.981 178.674 176.117 -0.708 0.000 1.109 103 I CA 1.433 62.517 61.300 -0.361 0.000 1.425 103 I CB -1.496 36.323 38.000 -0.302 0.000 1.094 103 I HN 0.236 nan 8.210 nan 0.000 0.425 104 Q N 1.056 120.510 119.800 -0.578 0.000 2.112 104 Q HA -0.250 4.089 4.340 -0.001 0.000 0.206 104 Q C 2.023 177.789 176.000 -0.391 0.000 0.987 104 Q CA 2.013 57.463 55.803 -0.589 0.000 0.858 104 Q CB -1.274 27.338 28.738 -0.209 0.000 0.905 104 Q HN 0.617 nan 8.270 nan 0.000 0.420 105 E N -0.204 119.853 120.200 -0.239 0.000 2.267 105 E HA -0.119 4.230 4.350 -0.001 0.000 0.197 105 E C 1.863 178.414 176.600 -0.083 0.000 0.998 105 E CA 1.321 57.651 56.400 -0.117 0.000 0.830 105 E CB -0.186 29.464 29.700 -0.083 0.000 0.751 105 E HN 0.754 nan 8.360 nan 0.000 0.491 106 M N 0.179 119.688 119.600 -0.151 0.000 2.561 106 M HA 0.095 4.575 4.480 -0.001 0.000 0.238 106 M C -0.177 176.276 176.300 0.254 0.000 1.131 106 M CA 0.163 55.470 55.300 0.011 0.000 1.046 106 M CB 0.277 32.867 32.600 -0.016 0.000 1.532 106 M HN -0.119 nan 8.290 nan 0.000 0.497 107 F N 0.264 120.231 119.950 0.028 0.000 2.380 107 F HA 0.399 4.925 4.527 -0.001 0.000 0.321 107 F C 0.385 176.191 175.800 0.010 0.000 1.103 107 F CA -1.971 56.053 58.000 0.040 0.000 1.067 107 F CB 0.645 39.661 39.000 0.028 0.000 1.265 107 F HN -0.406 nan 8.300 nan 0.000 0.517 108 V N 2.060 122.094 119.914 0.201 0.000 2.407 108 V HA 0.156 4.275 4.120 -0.001 0.000 0.278 108 V C -0.509 175.627 176.094 0.071 0.000 1.037 108 V CA -0.626 61.697 62.300 0.039 0.000 0.900 108 V CB 1.349 33.161 31.823 -0.018 0.000 0.983 108 V HN 0.556 nan 8.190 nan 0.000 0.459 109 D N 7.240 127.665 120.400 0.042 0.000 2.280 109 D HA 0.331 4.970 4.640 -0.001 0.000 0.243 109 D C -1.754 174.638 176.300 0.153 0.000 1.129 109 D CA -2.161 51.885 54.000 0.077 0.000 0.848 109 D CB 2.168 42.995 40.800 0.045 0.000 1.107 109 D HN 0.221 nan 8.370 nan 0.000 0.471 110 P HA 0.069 nan 4.420 nan 0.000 0.231 110 P C 1.018 178.477 177.300 0.265 0.000 1.158 110 P CA 0.460 63.715 63.100 0.258 0.000 0.763 110 P CB 0.313 32.073 31.700 0.101 0.000 0.805 111 G N -0.825 108.070 108.800 0.159 0.000 2.880 111 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.209 111 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.209 111 G C 0.269 175.223 174.900 0.089 0.000 1.157 111 G CA -0.021 45.147 45.100 0.113 0.000 0.779 111 G HN 0.153 nan 8.290 nan 0.000 0.539 112 D N 1.012 121.448 120.400 0.059 0.000 3.057 112 D HA 0.155 4.794 4.640 -0.001 0.000 0.246 112 D C 1.103 177.270 176.300 -0.222 0.000 1.238 112 D CA -0.064 53.921 54.000 -0.024 0.000 0.949 112 D CB 0.517 41.304 40.800 -0.021 0.000 1.086 112 D HN 0.380 nan 8.370 nan 0.000 0.487 113 E N 0.195 120.372 120.200 -0.037 0.000 2.338 113 E HA -0.159 4.191 4.350 -0.001 0.000 0.197 113 E C 1.166 177.728 176.600 -0.063 0.000 1.007 113 E CA 0.645 57.083 56.400 0.063 0.000 0.849 113 E CB 0.262 30.093 29.700 0.218 0.000 0.774 113 E HN 0.398 nan 8.360 nan 0.000 0.506 114 E N 0.523 120.634 120.200 -0.147 0.000 2.070 114 E HA -0.218 4.131 4.350 -0.001 0.000 0.197 114 E C 1.580 178.007 176.600 -0.290 0.000 1.004 114 E CA 1.322 57.584 56.400 -0.231 0.000 0.805 114 E CB -0.426 29.039 29.700 -0.392 0.000 0.744 114 E HN 0.260 nan 8.360 nan 0.000 0.451 115 F N -0.121 119.660 119.950 -0.282 0.000 2.134 115 F HA -0.117 4.409 4.527 -0.002 0.000 0.299 115 F C 1.880 177.618 175.800 -0.104 0.000 1.097 115 F CA 0.937 58.780 58.000 -0.262 0.000 1.264 115 F CB -0.418 38.303 39.000 -0.465 0.000 1.001 115 F HN -0.028 nan 8.300 nan 0.000 0.479 116 F N 0.208 120.288 119.950 0.218 0.000 2.146 116 F HA -0.105 4.422 4.527 -0.001 0.000 0.298 116 F C 2.344 178.176 175.800 0.054 0.000 1.096 116 F CA 0.798 58.890 58.000 0.154 0.000 1.275 116 F CB -1.229 37.828 39.000 0.095 0.000 1.008 116 F HN -0.062 nan 8.300 nan 0.000 0.480 117 E N -0.102 120.217 120.200 0.198 0.000 2.106 117 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 117 E C 2.426 179.082 176.600 0.094 0.000 0.984 117 E CA 1.178 57.643 56.400 0.108 0.000 0.806 117 E CB -0.676 29.112 29.700 0.146 0.000 0.750 117 E HN 0.323 nan 8.360 nan 0.000 0.458 118 S N 0.811 116.583 115.700 0.120 0.000 2.356 118 S HA -0.091 4.379 4.470 -0.001 0.000 0.223 118 S C 1.920 176.628 174.600 0.181 0.000 1.032 118 S CA 0.602 58.914 58.200 0.187 0.000 1.005 118 S CB -0.104 63.162 63.200 0.109 0.000 0.867 118 S HN 0.198 nan 8.310 nan 0.000 0.449 119 L N 0.980 122.298 121.223 0.158 0.000 2.056 119 L HA 0.044 4.383 4.340 -0.001 0.000 0.207 119 L C 2.314 179.199 176.870 0.024 0.000 1.078 119 L CA 1.446 56.363 54.840 0.128 0.000 0.749 119 L CB -0.819 41.347 42.059 0.179 0.000 0.901 119 L HN 0.427 nan 8.230 nan 0.000 0.433 120 L N -0.491 120.702 121.223 -0.051 0.000 2.127 120 L HA -0.171 4.169 4.340 -0.001 0.000 0.211 120 L C 2.518 179.234 176.870 -0.258 0.000 1.089 120 L CA 1.235 55.922 54.840 -0.256 0.000 0.757 120 L CB -0.814 40.885 42.059 -0.600 0.000 0.899 120 L HN 0.353 nan 8.230 nan 0.000 0.434 121 G N -0.593 108.066 108.800 -0.234 0.000 2.404 121 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.215 121 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.215 121 G C 1.110 175.785 174.900 -0.375 0.000 1.174 121 G CA 0.793 45.533 45.100 -0.600 0.000 0.780 121 G HN 0.293 nan 8.290 nan 0.000 0.537 122 D N 0.690 121.077 120.400 -0.022 0.000 2.104 122 D HA -0.096 4.544 4.640 -0.001 0.000 0.194 122 D C 2.665 178.919 176.300 -0.077 0.000 0.994 122 D CA 0.638 54.679 54.000 0.067 0.000 0.830 122 D CB -0.403 40.462 40.800 0.108 0.000 0.959 122 D HN 0.308 nan 8.370 nan 0.000 0.452 123 L N 0.224 121.389 121.223 -0.097 0.000 2.017 123 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 123 L C 2.769 179.562 176.870 -0.128 0.000 1.073 123 L CA 0.884 55.638 54.840 -0.143 0.000 0.745 123 L CB -0.532 41.494 42.059 -0.055 0.000 0.894 123 L HN 0.121 nan 8.230 nan 0.000 0.432 124 C N -0.615 118.638 119.300 -0.078 0.000 2.413 124 C HA -0.184 4.275 4.460 -0.001 0.000 0.276 124 C C 2.991 178.011 174.990 0.050 0.000 1.236 124 C CA 1.508 60.532 59.018 0.010 0.000 1.735 124 C CB -0.952 26.811 27.740 0.038 0.000 2.031 124 C HN 0.539 nan 8.230 nan 0.000 0.474 125 T N 1.472 116.010 114.554 -0.025 0.000 2.652 125 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 125 T C 1.667 176.332 174.700 -0.059 0.000 1.039 125 T CA 1.437 63.532 62.100 -0.008 0.000 1.153 125 T CB -0.397 68.496 68.868 0.040 0.000 0.863 125 T HN 0.453 nan 8.240 nan 0.000 0.428 126 L N 0.713 121.828 121.223 -0.181 0.000 2.191 126 L HA -0.032 4.308 4.340 -0.001 0.000 0.212 126 L C 2.553 179.264 176.870 -0.266 0.000 1.103 126 L CA 0.828 55.466 54.840 -0.337 0.000 0.769 126 L CB -0.290 41.285 42.059 -0.807 0.000 0.908 126 L HN 0.219 nan 8.230 nan 0.000 0.438 127 S N -1.064 114.551 115.700 -0.141 0.000 2.575 127 S HA 0.183 4.652 4.470 -0.001 0.000 0.215 127 S C 1.320 176.008 174.600 0.146 0.000 0.966 127 S CA 0.607 58.861 58.200 0.091 0.000 0.911 127 S CB 0.116 63.424 63.200 0.180 0.000 0.780 127 S HN 0.621 nan 8.310 nan 0.000 0.514 128 G N 0.419 109.242 108.800 0.037 0.000 2.159 128 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.227 128 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.227 128 G C -0.128 174.619 174.900 -0.254 0.000 0.986 128 G CA -0.028 45.000 45.100 -0.120 0.000 0.651 128 G HN 0.556 nan 8.290 nan 0.000 0.523 129 Y N 0.308 120.592 120.300 -0.028 0.000 2.960 129 Y HA 0.562 5.111 4.550 -0.001 0.000 0.343 129 Y C 1.620 177.498 175.900 -0.037 0.000 1.106 129 Y CA -0.747 57.337 58.100 -0.026 0.000 1.221 129 Y CB 0.884 39.332 38.460 -0.019 0.000 1.232 129 Y HN 0.092 nan 8.280 nan 0.000 0.577 130 R N 1.661 122.192 120.500 0.051 0.000 2.073 130 R HA -0.158 4.182 4.340 -0.001 0.000 0.234 130 R C 2.134 178.448 176.300 0.022 0.000 1.134 130 R CA 2.103 58.222 56.100 0.032 0.000 0.952 130 R CB -0.469 29.839 30.300 0.014 0.000 0.850 130 R HN 0.692 nan 8.270 nan 0.000 0.433 131 E N 1.092 121.303 120.200 0.019 0.000 2.058 131 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 131 E C 1.880 178.460 176.600 -0.033 0.000 0.997 131 E CA 1.636 58.036 56.400 -0.001 0.000 0.801 131 E CB -0.868 28.832 29.700 0.001 0.000 0.746 131 E HN 0.721 nan 8.360 nan 0.000 0.450 132 E N -0.122 120.069 120.200 -0.015 0.000 2.118 132 E HA -0.098 4.251 4.350 -0.001 0.000 0.195 132 E C 2.446 178.939 176.600 -0.177 0.000 0.992 132 E CA 1.045 57.386 56.400 -0.099 0.000 0.804 132 E CB -0.526 29.161 29.700 -0.023 0.000 0.741 132 E HN 0.475 nan 8.360 nan 0.000 0.458 133 G N 1.307 110.056 108.800 -0.085 0.000 2.421 133 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.216 133 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.216 133 G C 1.593 176.260 174.900 -0.388 0.000 1.171 133 G CA 0.932 45.902 45.100 -0.218 0.000 0.775 133 G HN 0.262 nan 8.290 nan 0.000 0.543 134 I N 1.428 121.919 120.570 -0.132 0.000 2.264 134 I HA -0.137 4.032 4.170 -0.001 0.000 0.248 134 I C 3.044 179.144 176.117 -0.029 0.000 1.111 134 I CA 1.122 62.441 61.300 0.033 0.000 1.382 134 I CB -0.336 37.693 38.000 0.048 0.000 1.060 134 I HN 0.247 nan 8.210 nan 0.000 0.418 135 G N -0.185 108.530 108.800 -0.141 0.000 2.440 135 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.218 135 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.218 135 G C 1.510 176.286 174.900 -0.206 0.000 1.154 135 G CA 0.754 45.740 45.100 -0.190 0.000 0.767 135 G HN 0.384 nan 8.290 nan 0.000 0.552 136 H N -0.643 118.362 119.070 -0.108 0.000 2.357 136 H HA -0.032 4.523 4.556 -0.001 0.000 0.301 136 H C 2.454 177.774 175.328 -0.013 0.000 1.082 136 H CA 1.255 57.246 56.048 -0.096 0.000 1.342 136 H CB -0.443 29.215 29.762 -0.173 0.000 1.389 136 H HN 0.362 nan 8.280 nan 0.000 0.511 137 Y N 0.779 121.138 120.300 0.097 0.000 2.165 137 Y HA -0.175 4.374 4.550 -0.001 0.000 0.286 137 Y C 2.864 178.795 175.900 0.050 0.000 1.155 137 Y CA 0.522 58.645 58.100 0.038 0.000 1.164 137 Y CB -1.014 37.434 38.460 -0.019 0.000 0.978 137 Y HN -0.075 nan 8.280 nan 0.000 0.513 138 V N -0.076 119.954 119.914 0.193 0.000 2.295 138 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 138 V C 2.523 178.708 176.094 0.151 0.000 1.049 138 V CA 2.193 64.584 62.300 0.150 0.000 1.024 138 V CB -0.565 31.305 31.823 0.078 0.000 0.648 138 V HN 0.259 nan 8.190 nan 0.000 0.447 139 R N -0.227 120.336 120.500 0.106 0.000 2.092 139 R HA -0.152 4.187 4.340 -0.001 0.000 0.231 139 R C 2.624 178.979 176.300 0.090 0.000 1.119 139 R CA 1.671 57.824 56.100 0.087 0.000 0.970 139 R CB -0.424 29.925 30.300 0.081 0.000 0.864 139 R HN 0.487 nan 8.270 nan 0.000 0.440 140 S N -0.295 115.476 115.700 0.119 0.000 2.348 140 S HA -0.197 4.272 4.470 -0.001 0.000 0.221 140 S C 1.683 176.318 174.600 0.057 0.000 1.033 140 S CA 1.367 59.611 58.200 0.074 0.000 1.010 140 S CB -0.453 62.804 63.200 0.096 0.000 0.891 140 S HN 0.475 nan 8.310 nan 0.000 0.442 141 F N 2.372 122.307 119.950 -0.024 0.000 2.216 141 F HA 0.093 4.619 4.527 -0.002 0.000 0.300 141 F C 2.142 177.931 175.800 -0.017 0.000 1.085 141 F CA 1.261 59.233 58.000 -0.047 0.000 1.326 141 F CB -0.953 38.016 39.000 -0.052 0.000 1.027 141 F HN 0.294 nan 8.300 nan 0.000 0.497 142 G N -0.216 108.555 108.800 -0.047 0.000 2.462 142 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.220 142 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.220 142 G C 1.713 176.516 174.900 -0.161 0.000 1.121 142 G CA 1.291 46.322 45.100 -0.115 0.000 0.758 142 G HN 0.549 nan 8.290 nan 0.000 0.559 143 K N -0.951 119.367 120.400 -0.136 0.000 2.244 143 K HA 0.527 4.846 4.320 -0.001 0.000 0.200 143 K C 0.947 177.456 176.600 -0.152 0.000 1.052 143 K CA 1.124 57.342 56.287 -0.116 0.000 0.980 143 K CB 0.213 32.669 32.500 -0.072 0.000 0.838 143 K HN 0.613 nan 8.250 nan 0.000 0.481 144 S N -1.494 114.089 115.700 -0.194 0.000 2.580 144 S HA 0.435 4.904 4.470 -0.001 0.000 0.281 144 S C -1.762 172.782 174.600 -0.094 0.000 1.129 144 S CA -0.811 57.305 58.200 -0.141 0.000 0.862 144 S CB 0.310 63.439 63.200 -0.118 0.000 1.090 144 S HN 0.631 nan 8.310 nan 0.000 0.451 145 F N 5.369 125.246 119.950 -0.122 0.000 2.571 145 F HA 0.548 5.075 4.527 0.000 0.000 0.384 145 F C -0.754 175.043 175.800 -0.005 0.000 1.058 145 F CA 0.455 58.475 58.000 0.034 0.000 1.200 145 F CB 0.005 39.047 39.000 0.070 0.000 1.077 145 F HN 0.492 nan 8.300 nan 0.000 0.558 146 L N 7.421 128.369 121.223 -0.458 0.000 2.371 146 L HA 0.303 4.643 4.340 -0.001 0.000 0.262 146 L C 0.453 176.949 176.870 -0.623 0.000 1.006 146 L CA -0.914 53.706 54.840 -0.367 0.000 0.818 146 L CB 1.763 43.671 42.059 -0.252 0.000 1.354 146 L HN 0.658 nan 8.230 nan 0.000 0.415 147 F N 0.606 120.316 119.950 -0.400 0.000 2.134 147 F HA -0.198 4.328 4.527 -0.001 0.000 0.299 147 F C 2.367 178.000 175.800 -0.279 0.000 1.097 147 F CA 2.140 59.951 58.000 -0.315 0.000 1.264 147 F CB 0.273 39.225 39.000 -0.080 0.000 1.001 147 F HN 0.539 nan 8.300 nan 0.000 0.479 148 S N 0.035 115.635 115.700 -0.167 0.000 2.371 148 S HA 0.003 4.472 4.470 -0.001 0.000 0.224 148 S C -0.643 173.573 174.600 -0.640 0.000 1.029 148 S CA 1.105 59.126 58.200 -0.299 0.000 0.978 148 S CB -1.101 62.096 63.200 -0.006 0.000 0.833 148 S HN 0.208 nan 8.310 nan 0.000 0.466 149 P HA -0.019 nan 4.420 nan 0.000 0.215 149 P C 1.631 178.588 177.300 -0.571 0.000 1.157 149 P CA 0.783 63.549 63.100 -0.557 0.000 0.863 149 P CB -0.164 31.482 31.700 -0.089 0.000 0.787 150 V N 0.701 120.282 119.914 -0.554 0.000 2.255 150 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 150 V C 2.413 178.201 176.094 -0.510 0.000 1.051 150 V CA 1.963 63.921 62.300 -0.570 0.000 1.018 150 V CB -1.166 30.310 31.823 -0.579 0.000 0.641 150 V HN 0.141 nan 8.190 nan 0.000 0.445 151 E N -0.032 119.796 120.200 -0.619 0.000 2.150 151 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 151 E C 2.048 178.402 176.600 -0.410 0.000 0.985 151 E CA 0.822 56.908 56.400 -0.523 0.000 0.814 151 E CB -0.404 28.837 29.700 -0.765 0.000 0.752 151 E HN 0.628 nan 8.360 nan 0.000 0.466 152 N N 0.415 118.809 118.700 -0.511 0.000 2.300 152 N HA -0.006 4.733 4.740 -0.001 0.000 0.179 152 N C 2.071 177.403 175.510 -0.298 0.000 1.016 152 N CA 0.391 53.190 53.050 -0.418 0.000 0.876 152 N CB 0.123 38.186 38.487 -0.707 0.000 0.979 152 N HN 0.164 nan 8.380 nan 0.000 0.432 153 L N 0.930 121.942 121.223 -0.352 0.000 2.072 153 L HA -0.041 4.298 4.340 -0.001 0.000 0.205 153 L C 2.303 179.033 176.870 -0.233 0.000 1.079 153 L CA 0.610 55.297 54.840 -0.254 0.000 0.752 153 L CB -0.347 41.521 42.059 -0.318 0.000 0.906 153 L HN 0.092 nan 8.230 nan 0.000 0.436 154 L N -0.603 120.458 121.223 -0.270 0.000 2.017 154 L HA -0.257 4.083 4.340 -0.001 0.000 0.208 154 L C 2.606 179.374 176.870 -0.169 0.000 1.073 154 L CA 0.909 55.618 54.840 -0.218 0.000 0.745 154 L CB -0.580 41.342 42.059 -0.227 0.000 0.894 154 L HN 0.245 nan 8.230 nan 0.000 0.432 155 L N -0.021 121.103 121.223 -0.165 0.000 2.043 155 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 155 L C 2.284 179.097 176.870 -0.095 0.000 1.075 155 L CA 1.891 56.660 54.840 -0.119 0.000 0.752 155 L CB -0.523 41.469 42.059 -0.112 0.000 0.891 155 L HN 0.228 nan 8.230 nan 0.000 0.432 156 E N -0.601 119.542 120.200 -0.096 0.000 2.489 156 E HA -0.073 4.276 4.350 -0.001 0.000 0.193 156 E C 0.754 177.310 176.600 -0.073 0.000 1.057 156 E CA 0.455 56.815 56.400 -0.068 0.000 0.866 156 E CB -0.334 29.339 29.700 -0.046 0.000 0.916 156 E HN 0.584 nan 8.360 nan 0.000 0.500 157 N N 1.074 119.717 118.700 -0.095 0.000 2.678 157 N HA -0.220 4.519 4.740 -0.001 0.000 0.250 157 N C 0.103 175.562 175.510 -0.084 0.000 1.136 157 N CA 0.939 53.933 53.050 -0.094 0.000 0.757 157 N CB -0.887 37.553 38.487 -0.079 0.000 1.135 157 N HN -0.040 nan 8.380 nan 0.000 0.565 158 K N -0.223 120.125 120.400 -0.086 0.000 2.577 158 K HA 0.309 4.629 4.320 -0.001 0.000 0.210 158 K C -0.300 176.246 176.600 -0.089 0.000 1.048 158 K CA -0.067 56.179 56.287 -0.067 0.000 1.188 158 K CB 0.509 32.985 32.500 -0.041 0.000 0.910 158 K HN 0.246 nan 8.250 nan 0.000 0.483 159 V N 2.301 122.132 119.914 -0.138 0.000 2.572 159 V HA 0.214 4.333 4.120 -0.001 0.000 0.291 159 V C -2.369 173.675 176.094 -0.084 0.000 1.039 159 V CA -1.863 60.320 62.300 -0.195 0.000 1.055 159 V CB 0.564 32.212 31.823 -0.292 0.000 0.969 159 V HN 0.204 nan 8.190 nan 0.000 0.482 160 P HA 0.328 nan 4.420 nan 0.000 0.276 160 P C -0.883 176.476 177.300 0.098 0.000 1.253 160 P CA 0.073 63.213 63.100 0.067 0.000 0.766 160 P CB 0.495 32.278 31.700 0.138 0.000 0.845 161 Q N 1.436 121.272 119.800 0.059 0.000 2.348 161 Q HA 0.548 4.887 4.340 -0.001 0.000 0.271 161 Q C 0.679 176.710 176.000 0.051 0.000 1.067 161 Q CA -0.765 55.075 55.803 0.060 0.000 0.839 161 Q CB 2.163 30.920 28.738 0.032 0.000 1.354 161 Q HN 0.352 nan 8.270 nan 0.000 0.447 162 K N 1.378 121.809 120.400 0.051 0.000 3.063 162 K HA 0.347 4.666 4.320 -0.001 0.000 0.353 162 K C 0.444 177.059 176.600 0.026 0.000 1.008 162 K CA 0.833 57.143 56.287 0.037 0.000 1.228 162 K CB 0.046 32.567 32.500 0.036 0.000 1.165 162 K HN 0.822 nan 8.250 nan 0.000 0.495 176 I N -0.015 120.516 120.570 -0.065 0.000 2.394 176 I HA -0.081 4.089 4.170 -0.001 0.000 0.251 176 I C 2.575 178.669 176.117 -0.039 0.000 1.136 176 I CA 2.205 63.472 61.300 -0.054 0.000 1.425 176 I CB 0.018 37.967 38.000 -0.085 0.000 1.079 176 I HN 0.716 nan 8.210 nan 0.000 0.425 177 E N 0.845 120.949 120.200 -0.159 0.000 2.107 177 E HA -0.242 4.107 4.350 -0.001 0.000 0.191 177 E C 1.538 178.170 176.600 0.054 0.000 0.982 177 E CA 1.125 57.370 56.400 -0.259 0.000 0.809 177 E CB -0.597 28.502 29.700 -1.003 0.000 0.756 177 E HN 0.579 nan 8.360 nan 0.000 0.459 178 E N 1.209 121.443 120.200 0.057 0.000 2.208 178 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 178 E C 1.958 178.659 176.600 0.169 0.000 0.988 178 E CA 1.022 57.526 56.400 0.175 0.000 0.828 178 E CB -0.183 29.586 29.700 0.115 0.000 0.763 178 E HN 0.621 nan 8.360 nan 0.000 0.478 179 E N 0.370 120.647 120.200 0.128 0.000 2.106 179 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 179 E C 2.027 178.748 176.600 0.202 0.000 0.984 179 E CA 0.602 57.081 56.400 0.132 0.000 0.806 179 E CB -0.220 29.532 29.700 0.087 0.000 0.750 179 E HN 0.306 nan 8.360 nan 0.000 0.458 180 Y N 0.682 121.063 120.300 0.135 0.000 2.224 180 Y HA -0.200 4.349 4.550 -0.001 0.000 0.289 180 Y C 1.907 177.912 175.900 0.175 0.000 1.146 180 Y CA 1.629 59.837 58.100 0.181 0.000 1.182 180 Y CB -0.180 38.371 38.460 0.153 0.000 0.983 180 Y HN -0.079 nan 8.280 nan 0.000 0.524 181 V N -0.244 119.752 119.914 0.137 0.000 2.358 181 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 181 V C 2.394 178.481 176.094 -0.012 0.000 1.047 181 V CA 1.989 64.297 62.300 0.014 0.000 1.035 181 V CB -1.005 30.952 31.823 0.223 0.000 0.658 181 V HN 0.443 nan 8.190 nan 0.000 0.452 182 S N 0.385 116.128 115.700 0.071 0.000 2.359 182 S HA -0.246 4.223 4.470 -0.001 0.000 0.224 182 S C 1.743 176.382 174.600 0.065 0.000 1.035 182 S CA 1.814 60.054 58.200 0.068 0.000 1.018 182 S CB -0.506 62.745 63.200 0.085 0.000 0.876 182 S HN 0.609 nan 8.310 nan 0.000 0.448 183 D N 1.387 121.839 120.400 0.086 0.000 2.117 183 D HA -0.028 4.611 4.640 -0.001 0.000 0.197 183 D C 2.190 178.645 176.300 0.259 0.000 0.987 183 D CA 1.078 55.174 54.000 0.160 0.000 0.829 183 D CB -0.517 40.353 40.800 0.116 0.000 0.961 183 D HN 0.286 nan 8.370 nan 0.000 0.460 184 S N 0.268 116.018 115.700 0.085 0.000 2.355 184 S HA -0.074 4.395 4.470 -0.001 0.000 0.222 184 S C 2.214 176.782 174.600 -0.053 0.000 1.031 184 S CA 0.475 58.616 58.200 -0.098 0.000 0.993 184 S CB -0.172 62.777 63.200 -0.419 0.000 0.859 184 S HN 0.268 nan 8.310 nan 0.000 0.453 185 I N 1.588 122.126 120.570 -0.054 0.000 2.163 185 I HA -0.248 3.921 4.170 -0.001 0.000 0.243 185 I C 2.749 178.864 176.117 -0.004 0.000 1.085 185 I CA 1.591 62.865 61.300 -0.043 0.000 1.347 185 I CB -0.402 37.579 38.000 -0.032 0.000 1.044 185 I HN 0.391 nan 8.210 nan 0.000 0.408 186 E N 1.004 121.234 120.200 0.051 0.000 2.051 186 E HA -0.277 4.072 4.350 -0.001 0.000 0.192 186 E C 2.234 178.877 176.600 0.072 0.000 0.991 186 E CA 1.363 57.802 56.400 0.064 0.000 0.799 186 E CB -0.171 29.589 29.700 0.100 0.000 0.748 186 E HN 0.455 nan 8.360 nan 0.000 0.449 187 F N 0.898 120.853 119.950 0.009 0.000 2.234 187 F HA -0.191 4.336 4.527 -0.001 0.000 0.299 187 F C 2.465 178.189 175.800 -0.126 0.000 1.087 187 F CA 2.159 60.149 58.000 -0.016 0.000 1.340 187 F CB -0.752 38.257 39.000 0.015 0.000 1.031 187 F HN 0.247 nan 8.300 nan 0.000 0.500 188 H N -0.401 118.577 119.070 -0.154 0.000 2.352 188 H HA 0.022 4.578 4.556 -0.001 0.000 0.299 188 H C 1.995 177.142 175.328 -0.300 0.000 1.097 188 H CA 2.149 58.043 56.048 -0.258 0.000 1.311 188 H CB -1.272 28.406 29.762 -0.139 0.000 1.377 188 H HN 0.477 nan 8.280 nan 0.000 0.504 189 E N 0.263 120.340 120.200 -0.204 0.000 2.474 189 E HA 0.224 4.574 4.350 -0.001 0.000 0.194 189 E C 2.076 178.576 176.600 -0.168 0.000 1.041 189 E CA 1.199 57.502 56.400 -0.161 0.000 0.874 189 E CB -0.274 29.369 29.700 -0.094 0.000 0.914 189 E HN 0.949 nan 8.360 nan 0.000 0.498 190 S N -1.179 114.390 115.700 -0.218 0.000 2.593 190 S HA 0.260 4.729 4.470 -0.001 0.000 0.235 190 S C 0.903 175.361 174.600 -0.236 0.000 1.059 190 S CA 0.568 58.673 58.200 -0.157 0.000 0.953 190 S CB 0.192 63.358 63.200 -0.056 0.000 0.897 190 S HN 0.668 nan 8.310 nan 0.000 0.507 191 L N 2.034 122.906 121.223 -0.584 0.000 3.976 191 L HA -0.143 4.197 4.340 -0.001 0.000 0.418 191 L C 0.633 177.462 176.870 -0.068 0.000 1.177 191 L CA 0.781 55.143 54.840 -0.797 0.000 0.968 191 L CB -3.144 38.691 42.059 -0.372 0.000 1.933 191 L HN 0.561 nan 8.230 nan 0.000 0.976 192 S N 0.482 116.260 115.700 0.129 0.000 2.670 192 S HA 0.218 4.687 4.470 -0.001 0.000 0.308 192 S C -0.525 174.308 174.600 0.389 0.000 1.232 192 S CA -0.437 57.921 58.200 0.263 0.000 1.126 192 S CB 0.714 64.061 63.200 0.245 0.000 0.897 192 S HN 0.227 nan 8.310 nan 0.000 0.508 193 P HA -0.062 nan 4.420 nan 0.000 0.221 193 P C 1.630 179.044 177.300 0.191 0.000 1.150 193 P CA 0.995 64.246 63.100 0.251 0.000 0.800 193 P CB -0.114 31.688 31.700 0.170 0.000 0.787 194 S N -1.018 114.777 115.700 0.158 0.000 2.402 194 S HA -0.112 4.357 4.470 -0.001 0.000 0.229 194 S C 1.839 176.513 174.600 0.122 0.000 1.021 194 S CA 0.892 59.161 58.200 0.114 0.000 0.974 194 S CB -1.356 61.896 63.200 0.086 0.000 0.800 194 S HN -0.074 nan 8.310 nan 0.000 0.484 195 L N 1.693 123.031 121.223 0.192 0.000 2.044 195 L HA 0.107 4.446 4.340 -0.001 0.000 0.205 195 L C 2.753 179.730 176.870 0.178 0.000 1.075 195 L CA 1.053 56.005 54.840 0.187 0.000 0.747 195 L CB -1.176 41.085 42.059 0.337 0.000 0.903 195 L HN 0.229 nan 8.230 nan 0.000 0.435 196 V N 0.260 120.329 119.914 0.258 0.000 2.282 196 V HA -0.350 3.769 4.120 -0.001 0.000 0.249 196 V C 2.964 179.157 176.094 0.165 0.000 1.057 196 V CA 2.520 64.958 62.300 0.229 0.000 1.032 196 V CB -1.333 30.633 31.823 0.238 0.000 0.645 196 V HN 0.587 nan 8.190 nan 0.000 0.447 197 K N 0.455 120.929 120.400 0.123 0.000 2.097 197 K HA -0.178 4.141 4.320 -0.001 0.000 0.205 197 K C 2.208 178.822 176.600 0.024 0.000 1.050 197 K CA 1.860 58.187 56.287 0.067 0.000 0.938 197 K CB -0.627 31.905 32.500 0.053 0.000 0.718 197 K HN 0.600 nan 8.250 nan 0.000 0.442 198 K N -1.077 119.327 120.400 0.008 0.000 2.032 198 K HA -0.164 4.156 4.320 -0.001 0.000 0.209 198 K C 1.719 178.236 176.600 -0.139 0.000 1.048 198 K CA 1.961 58.191 56.287 -0.095 0.000 0.927 198 K CB -0.282 32.123 32.500 -0.158 0.000 0.712 198 K HN 0.545 nan 8.250 nan 0.000 0.441 199 Y N 0.049 120.302 120.300 -0.080 0.000 2.511 199 Y HA 0.077 4.627 4.550 -0.000 0.000 0.279 199 Y C 2.136 178.066 175.900 0.050 0.000 1.157 199 Y CA 0.347 58.443 58.100 -0.006 0.000 1.300 199 Y CB 0.109 38.456 38.460 -0.188 0.000 1.052 199 Y HN 0.099 nan 8.280 nan 0.000 0.529 200 M N 0.425 120.097 119.600 0.120 0.000 2.296 200 M HA -0.175 4.304 4.480 -0.001 0.000 0.265 200 M C 2.206 178.489 176.300 -0.029 0.000 1.064 200 M CA 1.935 57.269 55.300 0.057 0.000 1.109 200 M CB 0.053 32.677 32.600 0.041 0.000 1.396 200 M HN 0.399 nan 8.290 nan 0.000 0.430 201 E N -0.794 119.325 120.200 -0.135 0.000 2.347 201 E HA -0.134 4.215 4.350 -0.001 0.000 0.196 201 E C 0.487 176.823 176.600 -0.439 0.000 1.008 201 E CA 0.926 57.137 56.400 -0.316 0.000 0.852 201 E CB -0.753 28.675 29.700 -0.454 0.000 0.783 201 E HN 0.720 nan 8.360 nan 0.000 0.505 202 H N -0.553 118.512 119.070 -0.009 0.000 2.476 202 H HA 0.444 4.998 4.556 -0.002 0.000 0.256 202 H C -0.984 174.358 175.328 0.023 0.000 1.321 202 H CA -0.237 55.815 56.048 0.007 0.000 1.056 202 H CB 0.120 29.886 29.762 0.007 0.000 1.643 202 H HN 0.149 nan 8.280 nan 0.000 0.541 203 V N 2.655 122.599 119.914 0.050 0.000 2.447 203 V HA 0.246 4.365 4.120 -0.001 0.000 0.292 203 V C -2.166 173.925 176.094 -0.005 0.000 1.021 203 V CA -1.703 60.599 62.300 0.003 0.000 0.850 203 V CB 2.111 33.920 31.823 -0.024 0.000 1.005 203 V HN 0.261 nan 8.190 nan 0.000 0.426 204 P HA 0.693 nan 4.420 nan 0.000 0.274 204 P C 0.416 177.747 177.300 0.051 0.000 1.231 204 P CA 0.422 63.523 63.100 0.002 0.000 0.790 204 P CB 1.212 32.928 31.700 0.027 0.000 0.951 205 G N 0.380 109.216 108.800 0.060 0.000 2.291 205 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.249 205 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.249 205 G C 0.407 175.437 174.900 0.216 0.000 1.340 205 G CA -0.241 44.943 45.100 0.140 0.000 1.017 205 G HN 0.527 nan 8.290 nan 0.000 0.470 206 I N 1.435 122.145 120.570 0.234 0.000 2.423 206 I HA -0.022 4.147 4.170 -0.001 0.000 0.254 206 I C 2.445 178.817 176.117 0.425 0.000 1.151 206 I CA 2.584 64.069 61.300 0.309 0.000 1.421 206 I CB -0.328 37.775 38.000 0.171 0.000 1.079 206 I HN 0.675 nan 8.210 nan 0.000 0.431 207 G N -0.466 108.554 108.800 0.367 0.000 2.443 207 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.219 207 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.219 207 G C 1.614 176.599 174.900 0.142 0.000 1.131 207 G CA 0.834 46.159 45.100 0.374 0.000 0.775 207 G HN 0.480 nan 8.290 nan 0.000 0.547 208 S N 0.261 115.902 115.700 -0.098 0.000 2.368 208 S HA -0.117 4.353 4.470 -0.001 0.000 0.225 208 S C 2.015 176.188 174.600 -0.712 0.000 1.030 208 S CA 1.217 59.038 58.200 -0.631 0.000 0.999 208 S CB -0.447 62.059 63.200 -1.157 0.000 0.844 208 S HN 0.528 nan 8.310 nan 0.000 0.459 209 Y N 0.498 120.697 120.300 -0.169 0.000 2.109 209 Y HA -0.056 4.493 4.550 -0.002 0.000 0.285 209 Y C 2.200 178.202 175.900 0.170 0.000 1.131 209 Y CA 1.051 59.249 58.100 0.163 0.000 1.121 209 Y CB -0.867 37.760 38.460 0.277 0.000 0.987 209 Y HN 0.184 nan 8.280 nan 0.000 0.495 210 F N 0.632 120.732 119.950 0.250 0.000 2.043 210 F HA -0.302 4.225 4.527 -0.000 0.000 0.297 210 F C 2.099 177.799 175.800 -0.167 0.000 1.121 210 F CA 1.514 59.473 58.000 -0.068 0.000 1.199 210 F CB -0.446 38.264 39.000 -0.483 0.000 0.968 210 F HN -0.072 nan 8.300 nan 0.000 0.478 211 I N -0.334 120.291 120.570 0.092 0.000 2.335 211 I HA -0.260 3.910 4.170 -0.001 0.000 0.251 211 I C 2.492 178.566 176.117 -0.071 0.000 1.129 211 I CA 1.293 62.587 61.300 -0.011 0.000 1.402 211 I CB -1.916 36.112 38.000 0.045 0.000 1.069 211 I HN 0.138 nan 8.210 nan 0.000 0.424 212 S N 1.188 116.854 115.700 -0.056 0.000 2.368 212 S HA -0.117 4.352 4.470 -0.001 0.000 0.224 212 S C 1.763 176.363 174.600 0.000 0.000 1.029 212 S CA 1.065 59.273 58.200 0.013 0.000 0.988 212 S CB -0.240 63.032 63.200 0.121 0.000 0.838 212 S HN 0.470 nan 8.310 nan 0.000 0.462 213 N N 2.140 120.804 118.700 -0.060 0.000 2.104 213 N HA -0.036 4.703 4.740 -0.001 0.000 0.190 213 N C 1.855 177.239 175.510 -0.210 0.000 1.024 213 N CA 1.295 54.262 53.050 -0.139 0.000 0.853 213 N CB -0.756 37.608 38.487 -0.204 0.000 1.008 213 N HN 0.398 nan 8.380 nan 0.000 0.424 214 A N 1.268 123.856 122.820 -0.387 0.000 1.873 214 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 214 A C 2.403 179.958 177.584 -0.049 0.000 1.193 214 A CA 2.491 54.299 52.037 -0.382 0.000 0.629 214 A CB -1.166 17.481 19.000 -0.588 0.000 0.826 214 A HN 0.336 nan 8.150 nan 0.000 0.447 215 A N -0.659 122.206 122.820 0.075 0.000 1.948 215 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 215 A C 2.276 179.947 177.584 0.144 0.000 1.177 215 A CA 2.014 54.169 52.037 0.197 0.000 0.636 215 A CB -0.529 18.542 19.000 0.118 0.000 0.815 215 A HN 0.605 nan 8.150 nan 0.000 0.449 216 R N -0.947 119.586 120.500 0.055 0.000 2.062 216 R HA -0.146 4.193 4.340 -0.001 0.000 0.229 216 R C 2.387 178.696 176.300 0.015 0.000 1.128 216 R CA 1.566 57.686 56.100 0.034 0.000 0.960 216 R CB -0.242 30.062 30.300 0.006 0.000 0.855 216 R HN 0.385 nan 8.270 nan 0.000 0.432 217 R N -0.019 120.461 120.500 -0.034 0.000 2.083 217 R HA -0.172 4.167 4.340 -0.001 0.000 0.237 217 R C 1.885 178.153 176.300 -0.053 0.000 1.137 217 R CA 1.855 57.902 56.100 -0.089 0.000 0.951 217 R CB -1.047 29.161 30.300 -0.154 0.000 0.851 217 R HN 0.299 nan 8.270 nan 0.000 0.434 218 Y N -0.686 119.652 120.300 0.062 0.000 2.165 218 Y HA -0.150 4.399 4.550 -0.001 0.000 0.286 218 Y C 2.555 178.467 175.900 0.020 0.000 1.155 218 Y CA 1.757 59.884 58.100 0.045 0.000 1.164 218 Y CB -1.229 37.275 38.460 0.074 0.000 0.978 218 Y HN 0.129 nan 8.280 nan 0.000 0.513 219 F N 0.382 120.439 119.950 0.179 0.000 2.075 219 F HA -0.239 4.287 4.527 -0.001 0.000 0.297 219 F C 2.252 178.089 175.800 0.061 0.000 1.113 219 F CA 1.985 60.045 58.000 0.100 0.000 1.218 219 F CB -1.409 37.636 39.000 0.075 0.000 0.984 219 F HN 0.155 nan 8.300 nan 0.000 0.472 220 N N 0.491 119.214 118.700 0.038 0.000 2.334 220 N HA -0.118 4.621 4.740 -0.001 0.000 0.187 220 N C 1.402 176.918 175.510 0.010 0.000 1.016 220 N CA 1.426 54.483 53.050 0.012 0.000 0.879 220 N CB -0.640 37.840 38.487 -0.012 0.000 0.965 220 N HN 0.629 nan 8.380 nan 0.000 0.438 221 L N -1.275 119.965 121.223 0.029 0.000 2.607 221 L HA 0.227 4.566 4.340 -0.001 0.000 0.228 221 L C 1.345 178.239 176.870 0.039 0.000 1.123 221 L CA 0.249 55.105 54.840 0.027 0.000 0.890 221 L CB -0.156 41.922 42.059 0.032 0.000 1.103 221 L HN 0.212 nan 8.230 nan 0.000 0.468 222 G N 0.623 109.451 108.800 0.046 0.000 2.205 222 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.261 222 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.261 222 G C 0.514 175.439 174.900 0.041 0.000 0.980 222 G CA 0.058 45.180 45.100 0.036 0.000 0.632 222 G HN 0.340 nan 8.290 nan 0.000 0.533 223 M N 1.662 121.303 119.600 0.069 0.000 3.442 223 M HA 0.230 4.709 4.480 -0.001 0.000 0.232 223 M C 1.143 177.457 176.300 0.024 0.000 1.508 223 M CA -0.150 55.178 55.300 0.047 0.000 1.647 223 M CB -0.246 32.406 32.600 0.087 0.000 1.126 223 M HN 0.053 nan 8.290 nan 0.000 0.557 224 N N 1.677 120.385 118.700 0.013 0.000 2.309 224 N HA -0.120 4.619 4.740 -0.001 0.000 0.182 224 N C 0.772 176.270 175.510 -0.020 0.000 1.018 224 N CA 1.215 54.272 53.050 0.011 0.000 0.876 224 N CB -0.029 38.465 38.487 0.012 0.000 0.972 224 N HN 0.537 nan 8.380 nan 0.000 0.434 225 D N 0.865 121.237 120.400 -0.048 0.000 2.078 225 D HA -0.106 4.534 4.640 -0.001 0.000 0.193 225 D C 2.306 178.535 176.300 -0.118 0.000 0.990 225 D CA 2.261 56.221 54.000 -0.067 0.000 0.827 225 D CB -0.403 40.358 40.800 -0.066 0.000 0.975 225 D HN 0.385 nan 8.370 nan 0.000 0.451 226 K N 0.663 120.921 120.400 -0.236 0.000 2.097 226 K HA -0.056 4.263 4.320 -0.001 0.000 0.205 226 K C 2.212 178.641 176.600 -0.285 0.000 1.050 226 K CA 1.534 57.560 56.287 -0.434 0.000 0.938 226 K CB -1.177 30.701 32.500 -1.037 0.000 0.718 226 K HN 0.127 nan 8.250 nan 0.000 0.442 227 S N 0.229 115.857 115.700 -0.120 0.000 2.365 227 S HA -0.197 4.272 4.470 -0.001 0.000 0.225 227 S C 2.528 177.162 174.600 0.057 0.000 1.039 227 S CA 2.757 61.014 58.200 0.095 0.000 1.033 227 S CB -0.435 62.836 63.200 0.119 0.000 0.887 227 S HN 0.779 nan 8.310 nan 0.000 0.447 228 K N 0.837 121.245 120.400 0.014 0.000 2.103 228 K HA 0.349 4.669 4.320 -0.001 0.000 0.204 228 K C 2.368 178.973 176.600 0.009 0.000 1.052 228 K CA 1.500 57.796 56.287 0.015 0.000 0.945 228 K CB -1.554 30.949 32.500 0.005 0.000 0.722 228 K HN 0.625 nan 8.250 nan 0.000 0.443 229 A N 0.780 123.591 122.820 -0.015 0.000 1.859 229 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 229 A C 2.662 180.255 177.584 0.015 0.000 1.198 229 A CA 1.858 53.888 52.037 -0.012 0.000 0.629 229 A CB -1.277 17.698 19.000 -0.042 0.000 0.830 229 A HN 0.644 nan 8.150 nan 0.000 0.446 230 C N -1.937 117.385 119.300 0.037 0.000 2.413 230 C HA -0.035 4.425 4.460 -0.001 0.000 0.276 230 C C 3.014 178.034 174.990 0.050 0.000 1.236 230 C CA 1.514 60.574 59.018 0.070 0.000 1.735 230 C CB -1.920 25.908 27.740 0.147 0.000 2.031 230 C HN 0.655 nan 8.230 nan 0.000 0.474 231 F N 0.501 120.484 119.950 0.055 0.000 2.102 231 F HA -0.019 4.507 4.527 -0.001 0.000 0.298 231 F C 2.484 178.305 175.800 0.035 0.000 1.105 231 F CA 2.529 60.559 58.000 0.049 0.000 1.239 231 F CB -1.512 37.521 39.000 0.054 0.000 0.991 231 F HN 0.508 nan 8.300 nan 0.000 0.474 232 E N 0.587 120.804 120.200 0.028 0.000 2.097 232 E HA -0.142 4.208 4.350 -0.001 0.000 0.196 232 E C 2.144 178.753 176.600 0.016 0.000 1.000 232 E CA 1.758 58.170 56.400 0.021 0.000 0.804 232 E CB -1.279 28.429 29.700 0.014 0.000 0.740 232 E HN 0.898 nan 8.360 nan 0.000 0.454 233 L N 0.558 121.789 121.223 0.014 0.000 1.971 233 L HA -0.163 4.177 4.340 -0.001 0.000 0.215 233 L C 2.669 179.538 176.870 -0.002 0.000 1.072 233 L CA 2.530 57.374 54.840 0.008 0.000 0.758 233 L CB -0.756 41.310 42.059 0.012 0.000 0.889 233 L HN 0.238 nan 8.230 nan 0.000 0.433 234 V N 0.346 120.254 119.914 -0.011 0.000 2.407 234 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 234 V C 3.245 179.344 176.094 0.008 0.000 1.055 234 V CA 2.404 64.682 62.300 -0.036 0.000 1.049 234 V CB -1.632 30.143 31.823 -0.079 0.000 0.662 234 V HN 0.683 nan 8.190 nan 0.000 0.455 235 R N 0.207 120.724 120.500 0.029 0.000 2.139 235 R HA -0.204 4.136 4.340 -0.001 0.000 0.243 235 R C 2.350 178.668 176.300 0.029 0.000 1.145 235 R CA 2.585 58.709 56.100 0.040 0.000 0.976 235 R CB -1.360 28.962 30.300 0.036 0.000 0.866 235 R HN 0.665 nan 8.270 nan 0.000 0.449 236 R N -0.355 120.156 120.500 0.018 0.000 2.087 236 R HA 0.050 4.390 4.340 -0.001 0.000 0.216 236 R C 2.494 178.800 176.300 0.010 0.000 1.114 236 R CA 1.307 57.415 56.100 0.013 0.000 1.002 236 R CB -0.728 29.578 30.300 0.009 0.000 0.903 236 R HN 0.466 nan 8.270 nan 0.000 0.445 237 K N 0.169 120.571 120.400 0.002 0.000 2.486 237 K HA 0.038 4.358 4.320 -0.001 0.000 0.194 237 K C -0.264 176.336 176.600 0.001 0.000 1.033 237 K CA 0.782 57.068 56.287 -0.003 0.000 1.004 237 K CB 0.193 32.685 32.500 -0.013 0.000 0.798 237 K HN 0.648 nan 8.250 nan 0.000 0.495 238 D N -1.477 118.929 120.400 0.010 0.000 3.602 238 D HA 0.206 4.845 4.640 -0.001 0.000 0.275 238 D C -2.646 173.701 176.300 0.079 0.000 1.348 238 D CA -1.459 52.562 54.000 0.035 0.000 0.768 238 D CB 0.868 41.664 40.800 -0.006 0.000 1.373 238 D HN -0.041 nan 8.370 nan 0.000 0.683 239 P HA -0.171 nan 4.420 nan 0.000 0.219 239 P C 1.782 179.128 177.300 0.077 0.000 1.146 239 P CA 1.224 64.362 63.100 0.063 0.000 0.808 239 P CB -0.109 31.616 31.700 0.041 0.000 0.779 240 M N -4.338 115.309 119.600 0.079 0.000 2.419 240 M HA 0.089 4.569 4.480 -0.001 0.000 0.264 240 M C 1.987 178.328 176.300 0.068 0.000 1.082 240 M CA 0.989 56.326 55.300 0.061 0.000 1.119 240 M CB -2.444 30.186 32.600 0.050 0.000 1.398 240 M HN -0.104 nan 8.290 nan 0.000 0.453 241 F N 2.563 122.490 119.950 -0.038 0.000 2.039 241 F HA 0.307 4.833 4.527 -0.002 0.000 0.294 241 F C 1.604 177.372 175.800 -0.054 0.000 1.130 241 F CA 1.525 59.483 58.000 -0.071 0.000 1.189 241 F CB -0.598 38.335 39.000 -0.112 0.000 0.983 241 F HN 0.382 nan 8.300 nan 0.000 0.471 242 L N 0.000 121.368 121.223 0.242 0.000 2.949 242 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 242 L CA 0.000 54.914 54.840 0.124 0.000 0.813 242 L CB 0.000 42.180 42.059 0.202 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502