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 2pue_1_A DATA FIRST_RESID 3 DATA SEQUENCE TIKDVAKRAN VSTTTVSHVI NKTRFVAEET RNAVWAAIKE LHYSPSAVAR DATA SEQUENCE SLKVNHTKSI GLLATSSEAA YFAEIIEAVE KNCFQKGYTL ILGNAWNNLE DATA SEQUENCE KQRAYLSMMA QKRVDGLLVM CSEYPEPLLA MLEEYRHIPM VVMDWGEAKA DATA SEQUENCE DFTDAVIDNA FEGGYMAGRY LIERGHREIG VIPGPLEQNT GAGRLAGFMK DATA SEQUENCE AMEEAMIKVP ESWIVQGDFE PESGYRAMQQ ILSQPHRPTA VFCGGDIMAM DATA SEQUENCE GALCAADEMG LRVPQDVSLI GYDNVRNARY FTPALTTIHQ PKDSLGETAF DATA SEQUENCE NMLLDRIVNK REEPQSIEVH PRLIERRSVA DGPFRDYR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.574 174.700 -0.210 0.000 1.109 3 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 3 T CB 0.000 68.952 68.868 0.139 0.000 0.612 4 I N 1.452 121.884 120.570 -0.230 0.000 2.286 4 I HA -0.015 4.153 4.170 -0.002 0.000 0.248 4 I C 2.186 178.141 176.117 -0.269 0.000 1.115 4 I CA 1.662 62.711 61.300 -0.418 0.000 1.392 4 I CB -0.060 37.823 38.000 -0.195 0.000 1.065 4 I HN 0.153 nan 8.210 nan 0.000 0.418 5 K N 0.699 121.008 120.400 -0.151 0.000 2.113 5 K HA -0.230 4.089 4.320 -0.002 0.000 0.208 5 K C 1.558 178.091 176.600 -0.111 0.000 1.047 5 K CA 2.009 58.232 56.287 -0.106 0.000 0.928 5 K CB -0.058 32.403 32.500 -0.065 0.000 0.716 5 K HN 0.450 nan 8.250 nan 0.000 0.446 6 D N -0.472 119.853 120.400 -0.124 0.000 2.224 6 D HA -0.101 4.537 4.640 -0.002 0.000 0.205 6 D C 1.790 178.013 176.300 -0.130 0.000 0.965 6 D CA 0.908 54.848 54.000 -0.101 0.000 0.852 6 D CB 0.086 40.845 40.800 -0.069 0.000 0.947 6 D HN 0.058 nan 8.370 nan 0.000 0.494 7 V N 1.636 121.418 119.914 -0.221 0.000 2.346 7 V HA -0.098 4.021 4.120 -0.002 0.000 0.244 7 V C 2.686 178.679 176.094 -0.169 0.000 1.037 7 V CA 1.405 63.569 62.300 -0.227 0.000 1.029 7 V CB -0.954 30.628 31.823 -0.400 0.000 0.663 7 V HN 0.123 nan 8.190 nan 0.000 0.454 8 A N 0.457 123.174 122.820 -0.172 0.000 1.948 8 A HA -0.343 3.975 4.320 -0.002 0.000 0.220 8 A C 2.271 179.800 177.584 -0.091 0.000 1.177 8 A CA 2.657 54.618 52.037 -0.127 0.000 0.636 8 A CB -0.556 18.377 19.000 -0.112 0.000 0.815 8 A HN 0.543 nan 8.150 nan 0.000 0.449 9 K N -0.582 119.768 120.400 -0.083 0.000 2.002 9 K HA -0.160 4.159 4.320 -0.002 0.000 0.209 9 K C 2.258 178.828 176.600 -0.049 0.000 1.048 9 K CA 1.714 57.967 56.287 -0.058 0.000 0.930 9 K CB -0.217 32.253 32.500 -0.050 0.000 0.714 9 K HN 0.326 nan 8.250 nan 0.000 0.438 10 R N -0.003 120.466 120.500 -0.053 0.000 2.096 10 R HA -0.086 4.253 4.340 -0.002 0.000 0.240 10 R C 1.912 178.190 176.300 -0.037 0.000 1.139 10 R CA 1.835 57.913 56.100 -0.037 0.000 0.952 10 R CB -0.565 29.715 30.300 -0.033 0.000 0.854 10 R HN 0.329 nan 8.270 nan 0.000 0.436 11 A N 0.507 123.295 122.820 -0.054 0.000 2.167 11 A HA -0.041 4.278 4.320 -0.002 0.000 0.214 11 A C -0.081 177.475 177.584 -0.046 0.000 1.151 11 A CA 0.704 52.709 52.037 -0.053 0.000 0.735 11 A CB -0.819 18.132 19.000 -0.081 0.000 0.802 11 A HN 0.746 nan 8.150 nan 0.000 0.467 12 N N -2.104 116.569 118.700 -0.044 0.000 2.681 12 N HA -0.047 4.692 4.740 -0.002 0.000 0.259 12 N C -0.399 175.087 175.510 -0.039 0.000 1.066 12 N CA 0.561 53.589 53.050 -0.036 0.000 0.717 12 N CB -2.394 36.078 38.487 -0.025 0.000 0.885 12 N HN 1.328 nan 8.380 nan 0.000 0.547 13 V N -3.776 116.108 119.914 -0.049 0.000 3.232 13 V HA 0.850 4.969 4.120 -0.002 0.000 0.303 13 V C 0.246 176.309 176.094 -0.052 0.000 1.311 13 V CA -0.500 61.771 62.300 -0.048 0.000 1.061 13 V CB 1.523 33.310 31.823 -0.060 0.000 1.085 13 V HN 0.647 nan 8.190 nan 0.000 0.447 14 S N 0.819 116.494 115.700 -0.041 0.000 2.579 14 S HA 0.232 4.701 4.470 -0.002 0.000 0.275 14 S C 1.342 175.909 174.600 -0.054 0.000 1.345 14 S CA 0.595 58.773 58.200 -0.036 0.000 1.031 14 S CB 0.994 64.186 63.200 -0.014 0.000 0.892 14 S HN 1.953 nan 8.310 nan 0.000 0.529 15 T N 1.437 115.955 114.554 -0.061 0.000 2.821 15 T HA -0.114 4.234 4.350 -0.002 0.000 0.267 15 T C 1.848 176.504 174.700 -0.073 0.000 1.046 15 T CA 1.716 63.766 62.100 -0.084 0.000 1.139 15 T CB -1.574 67.245 68.868 -0.081 0.000 0.871 15 T HN 0.720 nan 8.240 nan 0.000 0.454 16 T N 2.138 116.669 114.554 -0.039 0.000 2.624 16 T HA -0.203 4.146 4.350 -0.002 0.000 0.268 16 T C 2.182 176.904 174.700 0.035 0.000 1.041 16 T CA 2.132 64.223 62.100 -0.015 0.000 1.159 16 T CB -1.272 67.634 68.868 0.062 0.000 0.863 16 T HN 0.493 nan 8.240 nan 0.000 0.434 17 T N 1.736 116.318 114.554 0.048 0.000 2.652 17 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 17 T C 2.189 176.864 174.700 -0.041 0.000 1.039 17 T CA 1.380 63.503 62.100 0.039 0.000 1.153 17 T CB -0.687 68.167 68.868 -0.022 0.000 0.863 17 T HN 0.164 nan 8.240 nan 0.000 0.428 18 V N 1.400 121.250 119.914 -0.107 0.000 2.278 18 V HA -0.227 3.892 4.120 -0.002 0.000 0.251 18 V C 2.706 178.700 176.094 -0.166 0.000 1.062 18 V CA 2.256 64.448 62.300 -0.180 0.000 1.038 18 V CB -1.014 30.689 31.823 -0.200 0.000 0.646 18 V HN 0.584 nan 8.190 nan 0.000 0.447 19 S N -1.107 114.512 115.700 -0.135 0.000 2.359 19 S HA -0.288 4.181 4.470 -0.002 0.000 0.224 19 S C 2.054 176.561 174.600 -0.156 0.000 1.035 19 S CA 1.812 59.921 58.200 -0.152 0.000 1.018 19 S CB -0.520 62.556 63.200 -0.207 0.000 0.876 19 S HN 0.723 nan 8.310 nan 0.000 0.448 20 H N 0.612 119.637 119.070 -0.075 0.000 2.387 20 H HA -0.061 4.493 4.556 -0.003 0.000 0.299 20 H C 2.436 177.718 175.328 -0.078 0.000 1.099 20 H CA 1.868 57.880 56.048 -0.060 0.000 1.315 20 H CB -0.759 28.971 29.762 -0.055 0.000 1.380 20 H HN 0.516 nan 8.280 nan 0.000 0.513 21 V N -0.593 119.300 119.914 -0.035 0.000 2.719 21 V HA -0.063 4.055 4.120 -0.002 0.000 0.252 21 V C 2.266 178.289 176.094 -0.120 0.000 1.065 21 V CA 0.969 63.198 62.300 -0.120 0.000 1.086 21 V CB -0.575 31.065 31.823 -0.305 0.000 0.700 21 V HN 0.170 nan 8.190 nan 0.000 0.467 22 I N 1.342 121.819 120.570 -0.156 0.000 2.286 22 I HA -0.091 4.078 4.170 -0.002 0.000 0.245 22 I C 2.051 178.211 176.117 0.071 0.000 1.104 22 I CA 1.555 62.816 61.300 -0.066 0.000 1.397 22 I CB -0.164 37.801 38.000 -0.059 0.000 1.072 22 I HN 0.407 nan 8.210 nan 0.000 0.417 23 N N 0.960 119.681 118.700 0.034 0.000 2.270 23 N HA 0.036 4.775 4.740 -0.002 0.000 0.198 23 N C -0.231 175.329 175.510 0.083 0.000 1.117 23 N CA 0.080 53.163 53.050 0.055 0.000 0.845 23 N CB 0.401 38.898 38.487 0.017 0.000 0.980 23 N HN 0.187 nan 8.380 nan 0.000 0.486 24 K N 0.052 120.512 120.400 0.099 0.000 3.078 24 K HA -0.179 4.139 4.320 -0.002 0.000 0.261 24 K C 0.782 177.452 176.600 0.117 0.000 0.947 24 K CA 0.738 57.088 56.287 0.105 0.000 0.702 24 K CB -1.696 30.866 32.500 0.104 0.000 1.318 24 K HN 0.111 nan 8.250 nan 0.000 0.473 25 T N -0.616 114.038 114.554 0.166 0.000 3.107 25 T HA 0.048 4.396 4.350 -0.002 0.000 0.249 25 T C 0.308 175.148 174.700 0.232 0.000 1.096 25 T CA 0.643 62.866 62.100 0.206 0.000 1.012 25 T CB 0.021 68.999 68.868 0.183 0.000 0.977 25 T HN 0.577 nan 8.240 nan 0.000 0.527 26 R N -0.875 119.721 120.500 0.159 0.000 2.765 26 R HA 0.303 4.642 4.340 -0.002 0.000 0.277 26 R C -1.592 174.721 176.300 0.023 0.000 1.028 26 R CA -0.909 55.204 56.100 0.020 0.000 0.860 26 R CB -0.256 29.919 30.300 -0.208 0.000 1.270 26 R HN 0.045 nan 8.270 nan 0.000 0.484 27 F N 2.392 122.303 119.950 -0.066 0.000 2.529 27 F HA 0.476 5.002 4.527 -0.003 0.000 0.365 27 F C -0.875 174.896 175.800 -0.049 0.000 1.102 27 F CA 0.645 58.623 58.000 -0.037 0.000 1.271 27 F CB 0.990 39.974 39.000 -0.028 0.000 1.120 27 F HN 0.245 nan 8.300 nan 0.000 0.579 28 V N 5.357 124.544 119.914 -1.213 0.000 2.841 28 V HA 0.602 4.721 4.120 -0.002 0.000 0.310 28 V C -0.139 175.366 176.094 -0.981 0.000 1.090 28 V CA -1.036 60.782 62.300 -0.803 0.000 0.930 28 V CB 1.373 32.972 31.823 -0.374 0.000 1.014 28 V HN 1.103 nan 8.190 nan 0.000 0.425 29 A N 2.013 124.570 122.820 -0.438 0.000 2.587 29 A HA 0.111 4.430 4.320 -0.002 0.000 0.233 29 A C 1.234 178.716 177.584 -0.170 0.000 1.049 29 A CA 0.449 52.379 52.037 -0.178 0.000 0.754 29 A CB -0.047 18.934 19.000 -0.033 0.000 0.977 29 A HN 1.016 nan 8.150 nan 0.000 0.509 30 E N 1.062 121.221 120.200 -0.067 0.000 2.038 30 E HA -0.212 4.137 4.350 -0.002 0.000 0.195 30 E C 1.705 178.301 176.600 -0.006 0.000 1.000 30 E CA 1.754 58.142 56.400 -0.021 0.000 0.803 30 E CB -0.064 29.655 29.700 0.032 0.000 0.750 30 E HN 0.888 nan 8.360 nan 0.000 0.448 31 E N -0.387 119.815 120.200 0.004 0.000 2.055 31 E HA -0.244 4.105 4.350 -0.002 0.000 0.209 31 E C 2.140 178.735 176.600 -0.010 0.000 1.036 31 E CA 2.180 58.584 56.400 0.007 0.000 0.849 31 E CB -0.157 29.549 29.700 0.010 0.000 0.767 31 E HN 0.251 nan 8.360 nan 0.000 0.461 32 T N 0.451 114.984 114.554 -0.036 0.000 2.635 32 T HA -0.213 4.136 4.350 -0.002 0.000 0.267 32 T C 1.849 176.501 174.700 -0.081 0.000 1.040 32 T CA 1.408 63.472 62.100 -0.061 0.000 1.156 32 T CB -0.303 68.517 68.868 -0.080 0.000 0.863 32 T HN 0.167 nan 8.240 nan 0.000 0.430 33 R N 0.814 121.259 120.500 -0.092 0.000 2.136 33 R HA -0.187 4.152 4.340 -0.002 0.000 0.242 33 R C 2.401 178.710 176.300 0.015 0.000 1.131 33 R CA 2.252 58.305 56.100 -0.079 0.000 0.937 33 R CB -0.529 29.768 30.300 -0.006 0.000 0.863 33 R HN 0.541 nan 8.270 nan 0.000 0.435 34 N N -0.534 118.226 118.700 0.100 0.000 2.005 34 N HA -0.261 4.478 4.740 -0.002 0.000 0.199 34 N C 1.852 177.435 175.510 0.121 0.000 1.054 34 N CA 1.524 54.673 53.050 0.165 0.000 0.864 34 N CB -0.314 38.231 38.487 0.096 0.000 1.063 34 N HN 0.289 nan 8.380 nan 0.000 0.428 35 A N 0.888 123.733 122.820 0.040 0.000 1.915 35 A HA -0.229 4.089 4.320 -0.002 0.000 0.220 35 A C 2.446 180.021 177.584 -0.015 0.000 1.198 35 A CA 1.961 54.006 52.037 0.013 0.000 0.647 35 A CB -1.217 17.774 19.000 -0.014 0.000 0.825 35 A HN 0.187 nan 8.150 nan 0.000 0.456 36 V N -2.297 117.559 119.914 -0.098 0.000 2.255 36 V HA -0.339 3.780 4.120 -0.002 0.000 0.247 36 V C 2.273 178.269 176.094 -0.162 0.000 1.051 36 V CA 2.135 64.310 62.300 -0.208 0.000 1.018 36 V CB -1.186 30.403 31.823 -0.391 0.000 0.641 36 V HN 0.802 nan 8.190 nan 0.000 0.445 37 W N -0.111 121.183 121.300 -0.009 0.000 2.335 37 W HA -0.188 4.472 4.660 0.001 0.000 0.311 37 W C 2.659 179.176 176.519 -0.004 0.000 1.213 37 W CA 1.326 58.671 57.345 -0.001 0.000 1.274 37 W CB -0.568 28.888 29.460 -0.007 0.000 1.148 37 W HN 0.235 nan 8.180 nan 0.000 0.498 38 A N 0.780 123.745 122.820 0.242 0.000 1.869 38 A HA -0.295 4.024 4.320 -0.002 0.000 0.218 38 A C 2.010 179.651 177.584 0.095 0.000 1.203 38 A CA 3.122 55.238 52.037 0.131 0.000 0.638 38 A CB -1.532 17.516 19.000 0.080 0.000 0.831 38 A HN 0.287 nan 8.150 nan 0.000 0.450 39 A N -0.388 122.466 122.820 0.056 0.000 1.877 39 A HA -0.068 4.251 4.320 -0.002 0.000 0.216 39 A C 2.071 179.690 177.584 0.058 0.000 1.186 39 A CA 1.521 53.575 52.037 0.028 0.000 0.620 39 A CB -0.615 18.369 19.000 -0.027 0.000 0.822 39 A HN 0.503 nan 8.150 nan 0.000 0.443 40 I N -0.718 119.904 120.570 0.087 0.000 2.300 40 I HA -0.268 3.901 4.170 -0.002 0.000 0.252 40 I C 2.195 178.429 176.117 0.196 0.000 1.119 40 I CA 1.611 63.019 61.300 0.180 0.000 1.384 40 I CB -0.601 37.575 38.000 0.294 0.000 1.062 40 I HN 0.233 nan 8.210 nan 0.000 0.426 41 K N 1.041 121.530 120.400 0.148 0.000 2.044 41 K HA -0.057 4.261 4.320 -0.002 0.000 0.204 41 K C 1.935 178.529 176.600 -0.011 0.000 1.045 41 K CA 1.017 57.330 56.287 0.044 0.000 0.951 41 K CB -0.587 31.929 32.500 0.026 0.000 0.738 41 K HN 0.327 nan 8.250 nan 0.000 0.443 42 E N 0.859 121.086 120.200 0.044 0.000 2.038 42 E HA -0.132 4.217 4.350 -0.002 0.000 0.195 42 E C 1.803 178.489 176.600 0.143 0.000 1.000 42 E CA 0.920 57.367 56.400 0.078 0.000 0.803 42 E CB -0.179 29.561 29.700 0.067 0.000 0.750 42 E HN 0.042 nan 8.360 nan 0.000 0.448 43 L N 0.204 121.500 121.223 0.122 0.000 2.349 43 L HA -0.138 4.200 4.340 -0.002 0.000 0.220 43 L C 0.154 177.182 176.870 0.264 0.000 1.130 43 L CA 1.327 56.258 54.840 0.151 0.000 0.791 43 L CB -1.073 41.042 42.059 0.094 0.000 0.918 43 L HN 0.449 nan 8.230 nan 0.000 0.444 44 H N -2.363 116.778 119.070 0.118 0.000 2.748 44 H HA -0.241 4.314 4.556 -0.003 0.000 0.322 44 H C -0.084 175.337 175.328 0.154 0.000 1.208 44 H CA 0.287 56.402 56.048 0.111 0.000 1.151 44 H CB -1.581 28.224 29.762 0.073 0.000 1.505 44 H HN 0.293 nan 8.280 nan 0.000 0.429 45 Y N 0.554 120.920 120.300 0.109 0.000 2.309 45 Y HA 0.461 5.010 4.550 -0.002 0.000 0.327 45 Y C 0.023 175.970 175.900 0.078 0.000 1.172 45 Y CA -0.144 58.005 58.100 0.082 0.000 1.280 45 Y CB 1.368 39.858 38.460 0.049 0.000 1.234 45 Y HN 0.253 nan 8.280 nan 0.000 0.512 46 S N 7.685 122.972 115.700 -0.689 0.000 2.620 46 S HA 0.428 4.897 4.470 -0.002 0.000 0.244 46 S C -2.933 171.140 174.600 -0.877 0.000 1.192 46 S CA -1.524 56.289 58.200 -0.644 0.000 1.148 46 S CB 0.083 63.150 63.200 -0.223 0.000 1.106 46 S HN 0.549 nan 8.310 nan 0.000 0.474 47 P HA -0.008 nan 4.420 nan 0.000 0.257 47 P C -0.438 176.742 177.300 -0.201 0.000 1.162 47 P CA 0.319 63.123 63.100 -0.494 0.000 0.762 47 P CB 0.250 31.822 31.700 -0.214 0.000 0.753 48 S N 3.248 118.903 115.700 -0.076 0.000 2.465 48 S HA 0.300 4.768 4.470 -0.002 0.000 0.280 48 S C 1.502 176.078 174.600 -0.039 0.000 1.232 48 S CA -0.077 58.099 58.200 -0.041 0.000 1.066 48 S CB -0.082 63.118 63.200 -0.000 0.000 0.929 48 S HN 0.464 nan 8.310 nan 0.000 0.494 49 A N 5.113 127.904 122.820 -0.048 0.000 2.015 49 A HA 0.022 4.341 4.320 -0.002 0.000 0.219 49 A C 2.161 179.714 177.584 -0.051 0.000 1.163 49 A CA 1.348 53.353 52.037 -0.053 0.000 0.646 49 A CB -0.844 18.125 19.000 -0.051 0.000 0.806 49 A HN 1.283 nan 8.150 nan 0.000 0.448 50 V N -0.517 119.377 119.914 -0.035 0.000 2.427 50 V HA -0.080 4.038 4.120 -0.002 0.000 0.248 50 V C 2.503 178.579 176.094 -0.031 0.000 1.051 50 V CA 2.224 64.506 62.300 -0.029 0.000 1.048 50 V CB -0.783 31.031 31.823 -0.015 0.000 0.666 50 V HN 0.545 nan 8.190 nan 0.000 0.456 51 A N 0.958 123.764 122.820 -0.023 0.000 1.845 51 A HA -0.240 4.079 4.320 -0.002 0.000 0.215 51 A C 2.458 180.020 177.584 -0.037 0.000 1.195 51 A CA 2.200 54.226 52.037 -0.019 0.000 0.616 51 A CB -0.884 18.114 19.000 -0.002 0.000 0.832 51 A HN 0.673 nan 8.150 nan 0.000 0.443 52 R N -0.147 120.324 120.500 -0.047 0.000 2.083 52 R HA -0.135 4.204 4.340 -0.002 0.000 0.237 52 R C 2.168 178.398 176.300 -0.116 0.000 1.137 52 R CA 2.056 58.112 56.100 -0.074 0.000 0.951 52 R CB -0.496 29.758 30.300 -0.077 0.000 0.851 52 R HN 0.422 nan 8.270 nan 0.000 0.434 53 S N 0.842 116.466 115.700 -0.126 0.000 2.419 53 S HA -0.127 4.341 4.470 -0.002 0.000 0.235 53 S C 1.608 176.142 174.600 -0.110 0.000 1.019 53 S CA 0.967 59.069 58.200 -0.163 0.000 0.982 53 S CB -0.257 62.873 63.200 -0.116 0.000 0.789 53 S HN 0.275 nan 8.310 nan 0.000 0.490 54 L N 1.540 122.722 121.223 -0.068 0.000 2.056 54 L HA 0.041 4.380 4.340 -0.002 0.000 0.207 54 L C 2.123 178.970 176.870 -0.039 0.000 1.078 54 L CA 1.821 56.636 54.840 -0.041 0.000 0.749 54 L CB -0.500 41.544 42.059 -0.026 0.000 0.901 54 L HN 0.025 nan 8.230 nan 0.000 0.433 55 K N -0.524 119.847 120.400 -0.048 0.000 2.005 55 K HA -0.009 4.310 4.320 -0.002 0.000 0.206 55 K C 2.054 178.630 176.600 -0.039 0.000 1.044 55 K CA 1.625 57.890 56.287 -0.037 0.000 0.942 55 K CB -0.686 31.793 32.500 -0.036 0.000 0.727 55 K HN 0.367 nan 8.250 nan 0.000 0.439 56 V N -0.251 119.615 119.914 -0.079 0.000 2.867 56 V HA -0.137 3.982 4.120 -0.002 0.000 0.260 56 V C 0.336 176.410 176.094 -0.034 0.000 1.099 56 V CA 1.900 64.153 62.300 -0.077 0.000 1.122 56 V CB -1.122 30.590 31.823 -0.184 0.000 0.708 56 V HN 0.561 nan 8.190 nan 0.000 0.490 57 N N 0.926 119.588 118.700 -0.064 0.000 2.776 57 N HA -0.200 4.539 4.740 -0.002 0.000 0.249 57 N C -0.098 175.464 175.510 0.087 0.000 1.111 57 N CA 1.158 54.216 53.050 0.014 0.000 0.711 57 N CB -1.562 36.961 38.487 0.060 0.000 1.065 57 N HN 1.140 nan 8.380 nan 0.000 0.556 58 H N -3.659 115.418 119.070 0.011 0.000 3.129 58 H HA 0.317 4.873 4.556 -0.001 0.000 0.342 58 H C 0.546 175.863 175.328 -0.018 0.000 1.092 58 H CA -0.144 55.910 56.048 0.011 0.000 1.310 58 H CB 0.634 30.405 29.762 0.016 0.000 1.932 58 H HN 0.081 nan 8.280 nan 0.000 0.507 59 T N -0.369 114.214 114.554 0.050 0.000 3.043 59 T HA -0.009 4.340 4.350 -0.002 0.000 0.263 59 T C 0.871 175.553 174.700 -0.030 0.000 1.094 59 T CA 0.472 62.562 62.100 -0.017 0.000 1.127 59 T CB -0.156 68.722 68.868 0.016 0.000 0.905 59 T HN 0.633 nan 8.240 nan 0.000 0.490 60 K N 1.282 121.674 120.400 -0.014 0.000 3.161 60 K HA -0.133 4.185 4.320 -0.002 0.000 0.270 60 K C -0.652 175.751 176.600 -0.328 0.000 1.115 60 K CA 0.746 56.813 56.287 -0.366 0.000 0.789 60 K CB -2.012 30.313 32.500 -0.291 0.000 1.256 60 K HN 0.830 nan 8.250 nan 0.000 0.492 61 S N -0.910 114.773 115.700 -0.027 0.000 2.541 61 S HA 0.808 5.276 4.470 -0.002 0.000 0.271 61 S C -0.523 174.223 174.600 0.242 0.000 1.133 61 S CA -0.811 57.463 58.200 0.123 0.000 0.876 61 S CB 2.216 65.456 63.200 0.067 0.000 1.105 61 S HN 0.601 nan 8.310 nan 0.000 0.470 62 I N -0.824 119.900 120.570 0.257 0.000 2.646 62 I HA 0.927 5.096 4.170 -0.002 0.000 0.299 62 I C -0.125 176.056 176.117 0.106 0.000 1.036 62 I CA -0.444 60.976 61.300 0.202 0.000 1.074 62 I CB 1.699 39.847 38.000 0.246 0.000 1.258 62 I HN 0.869 nan 8.210 nan 0.000 0.430 63 G N 5.815 114.651 108.800 0.060 0.000 2.372 63 G HA2 0.562 4.521 3.960 -0.002 0.000 0.323 63 G HA3 0.562 4.521 3.960 -0.002 0.000 0.323 63 G C -1.416 173.465 174.900 -0.031 0.000 1.152 63 G CA -0.570 44.536 45.100 0.009 0.000 0.906 63 G HN 0.648 nan 8.290 nan 0.000 0.460 64 L N 3.710 124.889 121.223 -0.073 0.000 2.272 64 L HA 0.419 4.758 4.340 -0.002 0.000 0.284 64 L C -0.283 176.473 176.870 -0.188 0.000 1.045 64 L CA -1.355 53.416 54.840 -0.114 0.000 0.842 64 L CB 0.927 42.914 42.059 -0.120 0.000 1.224 64 L HN 0.352 nan 8.230 nan 0.000 0.430 65 L N 5.609 126.725 121.223 -0.178 0.000 2.387 65 L HA 0.549 4.888 4.340 -0.002 0.000 0.267 65 L C 0.496 177.211 176.870 -0.259 0.000 1.197 65 L CA 0.097 54.796 54.840 -0.235 0.000 1.070 65 L CB -0.187 41.773 42.059 -0.165 0.000 1.349 65 L HN 0.721 nan 8.230 nan 0.000 0.422 66 A N 2.786 125.402 122.820 -0.341 0.000 2.301 66 A HA 0.610 4.929 4.320 -0.002 0.000 0.287 66 A C 1.035 178.328 177.584 -0.486 0.000 1.274 66 A CA 0.286 52.081 52.037 -0.404 0.000 0.865 66 A CB 0.369 19.101 19.000 -0.447 0.000 1.324 66 A HN 0.601 nan 8.150 nan 0.000 0.508 67 T N -1.030 113.119 114.554 -0.675 0.000 3.087 67 T HA 0.303 4.652 4.350 -0.002 0.000 0.237 67 T C 0.726 174.798 174.700 -1.047 0.000 0.990 67 T CA 1.091 62.770 62.100 -0.701 0.000 1.160 67 T CB -0.058 68.443 68.868 -0.612 0.000 0.923 67 T HN 0.962 nan 8.240 nan 0.000 0.442 68 S N -0.129 114.860 115.700 -1.186 0.000 2.638 68 S HA 0.539 5.008 4.470 -0.002 0.000 0.274 68 S C -0.036 174.153 174.600 -0.686 0.000 1.157 68 S CA 0.119 57.666 58.200 -1.088 0.000 0.826 68 S CB 1.695 64.370 63.200 -0.876 0.000 1.139 68 S HN 0.214 nan 8.310 nan 0.000 0.474 69 S N 0.317 115.823 115.700 -0.322 0.000 2.787 69 S HA 0.305 4.774 4.470 -0.002 0.000 0.255 69 S C 0.864 175.484 174.600 0.033 0.000 1.051 69 S CA -0.157 57.971 58.200 -0.120 0.000 1.124 69 S CB 0.212 63.337 63.200 -0.126 0.000 1.104 69 S HN 0.635 nan 8.310 nan 0.000 0.623 70 E N 2.328 122.575 120.200 0.078 0.000 2.075 70 E HA 0.303 4.652 4.350 -0.002 0.000 0.190 70 E C 0.917 177.599 176.600 0.137 0.000 0.969 70 E CA 0.594 57.062 56.400 0.114 0.000 0.815 70 E CB 0.081 29.868 29.700 0.144 0.000 0.776 70 E HN 0.634 nan 8.360 nan 0.000 0.457 71 A N 1.455 124.389 122.820 0.190 0.000 2.573 71 A HA 0.158 4.477 4.320 -0.002 0.000 0.250 71 A C 1.466 179.113 177.584 0.105 0.000 1.049 71 A CA 0.782 52.907 52.037 0.146 0.000 0.767 71 A CB -0.028 19.053 19.000 0.135 0.000 0.965 71 A HN 0.357 nan 8.150 nan 0.000 0.514 72 A N 3.500 126.364 122.820 0.073 0.000 1.916 72 A HA -0.299 4.020 4.320 -0.002 0.000 0.224 72 A C 1.924 179.523 177.584 0.025 0.000 1.366 72 A CA 2.562 54.632 52.037 0.055 0.000 0.692 72 A CB -1.483 17.559 19.000 0.070 0.000 0.841 72 A HN 1.446 nan 8.150 nan 0.000 0.480 73 Y N -0.725 119.461 120.300 -0.191 0.000 1.979 73 Y HA -0.317 4.232 4.550 -0.002 0.000 0.262 73 Y C 2.150 177.930 175.900 -0.200 0.000 1.142 73 Y CA 2.587 60.510 58.100 -0.295 0.000 1.096 73 Y CB -0.812 37.303 38.460 -0.574 0.000 0.958 73 Y HN 0.299 nan 8.280 nan 0.000 0.484 74 F N 0.222 120.243 119.950 0.118 0.000 2.063 74 F HA -0.358 4.168 4.527 -0.002 0.000 0.298 74 F C 2.693 178.434 175.800 -0.098 0.000 1.105 74 F CA 1.435 59.423 58.000 -0.019 0.000 1.215 74 F CB -1.714 37.273 39.000 -0.021 0.000 0.972 74 F HN 0.260 nan 8.300 nan 0.000 0.483 75 A N -0.040 122.869 122.820 0.150 0.000 1.892 75 A HA -0.250 4.068 4.320 -0.002 0.000 0.218 75 A C 2.207 179.781 177.584 -0.017 0.000 1.188 75 A CA 2.074 54.140 52.037 0.049 0.000 0.631 75 A CB -0.861 18.167 19.000 0.047 0.000 0.822 75 A HN 0.503 nan 8.150 nan 0.000 0.447 76 E N -0.234 119.930 120.200 -0.059 0.000 2.058 76 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 76 E C 2.060 178.591 176.600 -0.115 0.000 0.997 76 E CA 1.372 57.715 56.400 -0.095 0.000 0.801 76 E CB -0.455 29.162 29.700 -0.138 0.000 0.746 76 E HN 0.716 nan 8.360 nan 0.000 0.450 77 I N 1.277 121.750 120.570 -0.161 0.000 2.091 77 I HA -0.327 3.842 4.170 -0.002 0.000 0.239 77 I C 2.667 178.730 176.117 -0.091 0.000 1.061 77 I CA 1.308 62.522 61.300 -0.144 0.000 1.317 77 I CB -0.482 37.428 38.000 -0.150 0.000 1.031 77 I HN 0.086 nan 8.210 nan 0.000 0.401 78 I N 0.574 121.104 120.570 -0.067 0.000 2.113 78 I HA -0.380 3.789 4.170 -0.002 0.000 0.242 78 I C 2.676 178.748 176.117 -0.076 0.000 1.064 78 I CA 1.778 63.036 61.300 -0.070 0.000 1.320 78 I CB -0.492 37.471 38.000 -0.061 0.000 1.028 78 I HN 0.324 nan 8.210 nan 0.000 0.406 79 E N 0.653 120.813 120.200 -0.066 0.000 2.130 79 E HA -0.291 4.058 4.350 -0.002 0.000 0.196 79 E C 2.150 178.706 176.600 -0.074 0.000 0.998 79 E CA 1.358 57.719 56.400 -0.065 0.000 0.806 79 E CB -0.008 29.660 29.700 -0.052 0.000 0.738 79 E HN 0.549 nan 8.360 nan 0.000 0.459 80 A N 0.360 123.134 122.820 -0.077 0.000 1.828 80 A HA -0.155 4.163 4.320 -0.002 0.000 0.215 80 A C 2.407 179.927 177.584 -0.106 0.000 1.203 80 A CA 1.512 53.503 52.037 -0.077 0.000 0.614 80 A CB -1.006 17.949 19.000 -0.074 0.000 0.844 80 A HN 0.189 nan 8.150 nan 0.000 0.445 81 V N 1.185 121.029 119.914 -0.116 0.000 2.233 81 V HA -0.400 3.718 4.120 -0.002 0.000 0.252 81 V C 2.744 178.686 176.094 -0.254 0.000 1.063 81 V CA 3.016 65.216 62.300 -0.168 0.000 1.032 81 V CB -1.137 30.614 31.823 -0.119 0.000 0.645 81 V HN 0.934 nan 8.190 nan 0.000 0.446 82 E N 0.698 120.799 120.200 -0.166 0.000 2.070 82 E HA -0.286 4.063 4.350 -0.002 0.000 0.197 82 E C 2.077 178.600 176.600 -0.128 0.000 1.004 82 E CA 2.083 58.398 56.400 -0.142 0.000 0.805 82 E CB -0.509 29.136 29.700 -0.093 0.000 0.744 82 E HN 0.519 nan 8.360 nan 0.000 0.451 83 K N 0.240 120.577 120.400 -0.104 0.000 2.044 83 K HA -0.181 4.138 4.320 -0.002 0.000 0.210 83 K C 2.133 178.694 176.600 -0.065 0.000 1.049 83 K CA 1.617 57.880 56.287 -0.040 0.000 0.927 83 K CB -0.384 32.093 32.500 -0.037 0.000 0.713 83 K HN 0.306 nan 8.250 nan 0.000 0.443 84 N N 0.860 119.423 118.700 -0.227 0.000 2.025 84 N HA -0.172 4.567 4.740 -0.002 0.000 0.194 84 N C 2.100 177.247 175.510 -0.604 0.000 1.044 84 N CA 1.514 54.323 53.050 -0.402 0.000 0.851 84 N CB -0.581 37.562 38.487 -0.573 0.000 1.036 84 N HN 0.239 nan 8.380 nan 0.000 0.422 85 C N 0.842 119.625 119.300 -0.862 0.000 2.385 85 C HA -0.170 4.289 4.460 -0.002 0.000 0.275 85 C C 2.570 177.579 174.990 0.030 0.000 1.207 85 C CA 0.277 59.045 59.018 -0.418 0.000 1.760 85 C CB -1.613 26.017 27.740 -0.184 0.000 2.051 85 C HN 0.380 nan 8.230 nan 0.000 0.467 86 F N 2.757 122.645 119.950 -0.104 0.000 2.069 86 F HA -0.242 4.284 4.527 -0.002 0.000 0.298 86 F C 2.502 178.315 175.800 0.023 0.000 1.113 86 F CA 2.398 60.385 58.000 -0.021 0.000 1.214 86 F CB -0.816 38.162 39.000 -0.037 0.000 0.978 86 F HN 0.402 nan 8.300 nan 0.000 0.474 87 Q N 0.005 119.748 119.800 -0.096 0.000 2.436 87 Q HA -0.061 4.277 4.340 -0.002 0.000 0.209 87 Q C 0.822 176.779 176.000 -0.071 0.000 0.965 87 Q CA 1.306 56.998 55.803 -0.185 0.000 0.910 87 Q CB -0.515 28.189 28.738 -0.056 0.000 0.980 87 Q HN 0.242 nan 8.270 nan 0.000 0.491 88 K N -0.107 120.337 120.400 0.073 0.000 2.498 88 K HA 0.337 4.656 4.320 -0.002 0.000 0.207 88 K C 0.715 177.501 176.600 0.309 0.000 1.033 88 K CA 0.326 56.733 56.287 0.201 0.000 1.138 88 K CB 0.848 33.545 32.500 0.328 0.000 0.860 88 K HN 0.363 nan 8.250 nan 0.000 0.490 89 G N 1.124 110.002 108.800 0.130 0.000 2.245 89 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.264 89 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.264 89 G C 0.016 175.001 174.900 0.142 0.000 0.985 89 G CA 0.285 45.441 45.100 0.093 0.000 0.625 89 G HN 0.287 nan 8.290 nan 0.000 0.536 90 Y N 0.911 121.280 120.300 0.115 0.000 2.379 90 Y HA 0.542 5.091 4.550 -0.001 0.000 0.337 90 Y C 1.260 177.223 175.900 0.106 0.000 1.238 90 Y CA 0.407 58.591 58.100 0.140 0.000 1.405 90 Y CB 0.797 39.405 38.460 0.246 0.000 1.310 90 Y HN 0.008 nan 8.280 nan 0.000 0.569 91 T N 4.345 119.007 114.554 0.179 0.000 2.794 91 T HA 0.371 4.720 4.350 -0.002 0.000 0.280 91 T C -0.880 173.892 174.700 0.120 0.000 0.987 91 T CA -0.710 61.461 62.100 0.120 0.000 0.993 91 T CB 0.245 69.150 68.868 0.061 0.000 0.939 91 T HN 0.378 nan 8.240 nan 0.000 0.449 92 L N 6.229 127.498 121.223 0.077 0.000 2.275 92 L HA 0.567 4.906 4.340 -0.002 0.000 0.288 92 L C -0.795 176.092 176.870 0.028 0.000 1.046 92 L CA -0.535 54.332 54.840 0.045 0.000 0.805 92 L CB 0.775 42.835 42.059 0.001 0.000 1.193 92 L HN 0.665 nan 8.230 nan 0.000 0.426 93 I N 6.320 126.905 120.570 0.025 0.000 2.354 93 I HA 0.180 4.349 4.170 -0.002 0.000 0.286 93 I C -0.493 175.608 176.117 -0.027 0.000 1.007 93 I CA -0.731 60.579 61.300 0.016 0.000 1.167 93 I CB 1.907 39.930 38.000 0.039 0.000 1.320 93 I HN 0.400 nan 8.210 nan 0.000 0.458 94 L N 7.024 128.219 121.223 -0.046 0.000 2.275 94 L HA 0.795 5.134 4.340 -0.002 0.000 0.288 94 L C -0.025 176.725 176.870 -0.200 0.000 1.046 94 L CA 0.180 54.951 54.840 -0.114 0.000 0.805 94 L CB 1.297 43.302 42.059 -0.091 0.000 1.193 94 L HN 0.578 nan 8.230 nan 0.000 0.426 95 G N 3.858 112.418 108.800 -0.400 0.000 2.737 95 G HA2 0.390 4.348 3.960 -0.002 0.000 0.290 95 G HA3 0.390 4.348 3.960 -0.002 0.000 0.290 95 G C -1.211 173.212 174.900 -0.794 0.000 1.482 95 G CA -0.724 43.833 45.100 -0.905 0.000 1.017 95 G HN 0.729 nan 8.290 nan 0.000 0.529 96 N N 1.121 119.481 118.700 -0.567 0.000 2.434 96 N HA 0.454 5.193 4.740 -0.002 0.000 0.272 96 N C 0.881 176.229 175.510 -0.270 0.000 1.040 96 N CA -0.278 52.490 53.050 -0.470 0.000 0.956 96 N CB 2.155 40.368 38.487 -0.457 0.000 1.108 96 N HN 0.523 nan 8.380 nan 0.000 0.481 97 A N 2.198 124.852 122.820 -0.276 0.000 2.308 97 A HA 0.097 4.416 4.320 -0.002 0.000 0.217 97 A C -0.031 177.638 177.584 0.142 0.000 1.216 97 A CA -0.463 51.585 52.037 0.018 0.000 0.864 97 A CB -0.602 18.384 19.000 -0.023 0.000 0.902 97 A HN 1.013 nan 8.150 nan 0.000 0.499 98 W N -0.686 120.583 121.300 -0.051 0.000 5.400 98 W HA -0.304 4.355 4.660 -0.003 0.000 0.357 98 W C 0.586 177.096 176.519 -0.015 0.000 1.291 98 W CA 0.875 58.204 57.345 -0.026 0.000 0.911 98 W CB -2.528 26.934 29.460 0.002 0.000 2.382 98 W HN 0.682 nan 8.180 nan 0.000 1.557 99 N N -1.061 117.685 118.700 0.078 0.000 2.741 99 N HA -0.300 4.439 4.740 -0.002 0.000 0.250 99 N C -0.319 175.244 175.510 0.088 0.000 1.115 99 N CA 1.104 54.187 53.050 0.054 0.000 0.724 99 N CB -0.839 37.693 38.487 0.075 0.000 1.090 99 N HN 0.569 nan 8.380 nan 0.000 0.558 100 N N 0.339 119.110 118.700 0.117 0.000 2.469 100 N HA 0.246 4.984 4.740 -0.002 0.000 0.253 100 N C 0.948 176.503 175.510 0.076 0.000 0.970 100 N CA -0.741 52.371 53.050 0.103 0.000 0.940 100 N CB 0.593 39.160 38.487 0.132 0.000 1.128 100 N HN 0.059 nan 8.380 nan 0.000 0.503 101 L N 3.505 124.761 121.223 0.055 0.000 1.978 101 L HA -0.231 4.107 4.340 -0.002 0.000 0.218 101 L C 1.839 178.742 176.870 0.055 0.000 1.075 101 L CA 1.935 56.804 54.840 0.048 0.000 0.767 101 L CB -0.718 41.368 42.059 0.044 0.000 0.890 101 L HN 0.689 nan 8.230 nan 0.000 0.434 102 E N -0.366 119.864 120.200 0.051 0.000 2.049 102 E HA -0.307 4.042 4.350 -0.002 0.000 0.198 102 E C 2.254 178.885 176.600 0.051 0.000 1.007 102 E CA 1.600 58.027 56.400 0.044 0.000 0.809 102 E CB -0.374 29.345 29.700 0.031 0.000 0.749 102 E HN 0.418 nan 8.360 nan 0.000 0.450 103 K N 1.018 121.463 120.400 0.074 0.000 2.074 103 K HA -0.203 4.116 4.320 -0.002 0.000 0.209 103 K C 2.364 179.061 176.600 0.161 0.000 1.048 103 K CA 1.952 58.309 56.287 0.117 0.000 0.926 103 K CB -0.054 32.558 32.500 0.186 0.000 0.713 103 K HN 0.255 nan 8.250 nan 0.000 0.444 104 Q N 0.282 120.153 119.800 0.118 0.000 2.016 104 Q HA -0.239 4.099 4.340 -0.002 0.000 0.200 104 Q C 2.133 178.176 176.000 0.072 0.000 0.978 104 Q CA 1.652 57.511 55.803 0.093 0.000 0.833 104 Q CB -0.613 28.142 28.738 0.028 0.000 0.895 104 Q HN 0.386 nan 8.270 nan 0.000 0.427 105 R N 1.486 122.023 120.500 0.061 0.000 2.103 105 R HA -0.137 4.202 4.340 -0.002 0.000 0.242 105 R C 2.308 178.636 176.300 0.047 0.000 1.142 105 R CA 1.546 57.684 56.100 0.062 0.000 0.960 105 R CB -0.836 29.510 30.300 0.076 0.000 0.858 105 R HN 0.256 nan 8.270 nan 0.000 0.439 106 A N 1.012 123.853 122.820 0.035 0.000 1.842 106 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 106 A C 2.116 179.689 177.584 -0.017 0.000 1.206 106 A CA 1.639 53.666 52.037 -0.017 0.000 0.630 106 A CB -1.267 17.686 19.000 -0.079 0.000 0.839 106 A HN 0.516 nan 8.150 nan 0.000 0.447 107 Y N -0.854 119.432 120.300 -0.023 0.000 2.151 107 Y HA -0.209 4.340 4.550 -0.002 0.000 0.284 107 Y C 2.333 178.185 175.900 -0.080 0.000 1.166 107 Y CA 1.516 59.592 58.100 -0.040 0.000 1.163 107 Y CB -0.561 37.873 38.460 -0.043 0.000 0.974 107 Y HN 0.239 nan 8.280 nan 0.000 0.511 108 L N -0.210 121.037 121.223 0.041 0.000 1.963 108 L HA -0.305 4.034 4.340 -0.002 0.000 0.220 108 L C 2.781 179.534 176.870 -0.195 0.000 1.076 108 L CA 2.419 57.145 54.840 -0.191 0.000 0.772 108 L CB -1.697 40.143 42.059 -0.366 0.000 0.892 108 L HN 0.389 nan 8.230 nan 0.000 0.435 109 S N -1.298 114.360 115.700 -0.070 0.000 2.383 109 S HA -0.246 4.223 4.470 -0.002 0.000 0.229 109 S C 2.022 176.657 174.600 0.058 0.000 1.030 109 S CA 1.562 59.803 58.200 0.068 0.000 1.002 109 S CB -0.349 62.925 63.200 0.124 0.000 0.829 109 S HN 0.411 nan 8.310 nan 0.000 0.467 110 M N 0.190 119.809 119.600 0.032 0.000 2.080 110 M HA -0.113 4.366 4.480 -0.002 0.000 0.260 110 M C 2.569 178.903 176.300 0.057 0.000 1.068 110 M CA 1.829 57.150 55.300 0.035 0.000 1.109 110 M CB -0.741 31.868 32.600 0.016 0.000 1.342 110 M HN 0.400 nan 8.290 nan 0.000 0.405 111 M N 0.195 119.828 119.600 0.056 0.000 2.065 111 M HA -0.198 4.281 4.480 -0.002 0.000 0.259 111 M C 2.493 178.828 176.300 0.058 0.000 1.069 111 M CA 2.150 57.478 55.300 0.046 0.000 1.110 111 M CB -0.559 32.048 32.600 0.010 0.000 1.328 111 M HN 0.388 nan 8.290 nan 0.000 0.405 112 A N -0.275 122.586 122.820 0.069 0.000 1.873 112 A HA -0.285 4.033 4.320 -0.002 0.000 0.218 112 A C 1.966 179.637 177.584 0.146 0.000 1.193 112 A CA 2.077 54.216 52.037 0.170 0.000 0.629 112 A CB -0.925 18.283 19.000 0.346 0.000 0.826 112 A HN 0.610 nan 8.150 nan 0.000 0.447 113 Q N -0.600 119.270 119.800 0.116 0.000 2.096 113 Q HA -0.137 4.202 4.340 -0.002 0.000 0.204 113 Q C 1.706 177.747 176.000 0.068 0.000 0.982 113 Q CA 1.479 57.333 55.803 0.085 0.000 0.850 113 Q CB -0.151 28.627 28.738 0.067 0.000 0.901 113 Q HN 0.500 nan 8.270 nan 0.000 0.422 114 K N 0.400 120.838 120.400 0.064 0.000 2.574 114 K HA -0.013 4.306 4.320 -0.002 0.000 0.193 114 K C -0.194 176.442 176.600 0.060 0.000 1.035 114 K CA 0.189 56.508 56.287 0.054 0.000 0.982 114 K CB 0.274 32.806 32.500 0.052 0.000 0.795 114 K HN 0.057 nan 8.250 nan 0.000 0.491 115 R N 0.117 120.665 120.500 0.079 0.000 3.152 115 R HA -0.114 4.225 4.340 -0.002 0.000 0.252 115 R C -0.407 175.946 176.300 0.088 0.000 0.930 115 R CA 0.373 56.526 56.100 0.090 0.000 0.642 115 R CB -2.898 27.445 30.300 0.072 0.000 1.205 115 R HN 0.180 nan 8.270 nan 0.000 0.452 116 V N -1.371 118.596 119.914 0.089 0.000 2.572 116 V HA 0.141 4.259 4.120 -0.002 0.000 0.291 116 V C 1.597 177.760 176.094 0.115 0.000 1.039 116 V CA -0.307 62.050 62.300 0.095 0.000 1.055 116 V CB 1.233 33.102 31.823 0.077 0.000 0.969 116 V HN 0.155 nan 8.190 nan 0.000 0.482 117 D N 3.533 124.026 120.400 0.155 0.000 2.190 117 D HA 0.115 4.754 4.640 -0.002 0.000 0.200 117 D C 0.893 177.273 176.300 0.133 0.000 0.992 117 D CA 2.156 56.265 54.000 0.182 0.000 0.854 117 D CB 0.012 40.994 40.800 0.303 0.000 0.936 117 D HN 1.022 nan 8.370 nan 0.000 0.462 118 G N -1.316 107.554 108.800 0.117 0.000 2.608 118 G HA2 0.502 4.460 3.960 -0.002 0.000 0.291 118 G HA3 0.502 4.460 3.960 -0.002 0.000 0.291 118 G C -2.140 172.785 174.900 0.042 0.000 1.425 118 G CA -0.618 44.516 45.100 0.057 0.000 0.787 118 G HN 0.030 nan 8.290 nan 0.000 0.484 119 L N 0.218 121.446 121.223 0.009 0.000 2.406 119 L HA 0.685 5.024 4.340 -0.002 0.000 0.272 119 L C -1.145 175.709 176.870 -0.026 0.000 0.980 119 L CA -0.828 54.006 54.840 -0.009 0.000 0.831 119 L CB 1.754 43.796 42.059 -0.028 0.000 1.253 119 L HN 0.398 nan 8.230 nan 0.000 0.406 120 L N 5.348 126.553 121.223 -0.029 0.000 2.312 120 L HA 0.606 4.945 4.340 -0.002 0.000 0.281 120 L C -0.501 176.322 176.870 -0.078 0.000 1.070 120 L CA -0.297 54.513 54.840 -0.049 0.000 0.805 120 L CB 1.741 43.781 42.059 -0.030 0.000 1.174 120 L HN 0.294 nan 8.230 nan 0.000 0.434 121 V N 5.239 125.095 119.914 -0.096 0.000 2.443 121 V HA 0.478 4.597 4.120 -0.002 0.000 0.293 121 V C 0.004 176.061 176.094 -0.063 0.000 1.021 121 V CA -0.399 61.851 62.300 -0.084 0.000 0.848 121 V CB 1.673 33.459 31.823 -0.062 0.000 0.998 121 V HN 0.738 nan 8.190 nan 0.000 0.424 122 M N 4.279 123.842 119.600 -0.062 0.000 2.389 122 M HA 0.266 4.745 4.480 -0.002 0.000 0.206 122 M C -0.013 176.248 176.300 -0.066 0.000 0.976 122 M CA -0.207 55.084 55.300 -0.015 0.000 0.648 122 M CB 0.765 33.338 32.600 -0.044 0.000 1.474 122 M HN 0.762 nan 8.290 nan 0.000 0.398 123 C N -0.101 119.185 119.300 -0.023 0.000 2.697 123 C HA 0.195 4.654 4.460 -0.002 0.000 0.267 123 C C 1.763 176.661 174.990 -0.154 0.000 1.278 123 C CA 0.388 59.255 59.018 -0.252 0.000 1.708 123 C CB -0.860 26.560 27.740 -0.532 0.000 1.860 123 C HN 1.056 nan 8.230 nan 0.000 0.589 124 S N 0.248 116.035 115.700 0.146 0.000 4.112 124 S HA -0.233 4.236 4.470 -0.002 0.000 0.265 124 S C -0.056 174.710 174.600 0.277 0.000 1.845 124 S CA 1.758 60.097 58.200 0.231 0.000 4.199 124 S CB -0.851 62.439 63.200 0.151 0.000 0.291 124 S HN 0.822 nan 8.310 nan 0.000 0.455 125 E N 0.635 120.882 120.200 0.079 0.000 2.191 125 E HA 0.526 4.875 4.350 -0.002 0.000 0.278 125 E C -1.498 175.081 176.600 -0.036 0.000 0.972 125 E CA -0.277 56.201 56.400 0.129 0.000 0.804 125 E CB 0.919 30.678 29.700 0.098 0.000 1.110 125 E HN 0.459 nan 8.360 nan 0.000 0.394 126 Y N 2.350 122.743 120.300 0.155 0.000 2.805 126 Y HA 0.257 4.806 4.550 -0.002 0.000 0.339 126 Y C -2.134 173.821 175.900 0.091 0.000 1.012 126 Y CA -2.444 55.758 58.100 0.169 0.000 1.262 126 Y CB 0.579 39.208 38.460 0.282 0.000 1.100 126 Y HN 0.407 nan 8.280 nan 0.000 0.559 127 P HA 0.147 nan 4.420 nan 0.000 0.278 127 P C 0.853 178.226 177.300 0.122 0.000 1.258 127 P CA -0.350 62.817 63.100 0.111 0.000 0.811 127 P CB 1.689 33.434 31.700 0.076 0.000 1.063 128 E N 0.922 121.177 120.200 0.092 0.000 2.065 128 E HA -0.186 4.163 4.350 -0.002 0.000 0.201 128 E C -0.787 175.876 176.600 0.106 0.000 1.016 128 E CA 2.280 58.737 56.400 0.095 0.000 0.818 128 E CB -1.805 27.935 29.700 0.066 0.000 0.749 128 E HN 0.389 nan 8.360 nan 0.000 0.453 129 P HA -0.181 nan 4.420 nan 0.000 0.217 129 P C 1.655 179.015 177.300 0.101 0.000 1.151 129 P CA 1.046 64.194 63.100 0.081 0.000 0.849 129 P CB -0.133 31.605 31.700 0.064 0.000 0.787 130 L N -1.541 119.749 121.223 0.112 0.000 2.131 130 L HA -0.068 4.270 4.340 -0.002 0.000 0.206 130 L C 1.951 178.950 176.870 0.215 0.000 1.087 130 L CA 1.423 56.338 54.840 0.125 0.000 0.767 130 L CB -1.008 41.090 42.059 0.065 0.000 0.917 130 L HN -0.043 nan 8.230 nan 0.000 0.441 131 L N 0.629 122.008 121.223 0.260 0.000 2.012 131 L HA -0.149 4.189 4.340 -0.002 0.000 0.210 131 L C 2.953 179.996 176.870 0.288 0.000 1.073 131 L CA 2.025 57.078 54.840 0.355 0.000 0.748 131 L CB -1.689 40.549 42.059 0.298 0.000 0.891 131 L HN 0.260 nan 8.230 nan 0.000 0.431 132 A N -0.985 121.944 122.820 0.182 0.000 1.859 132 A HA -0.315 4.003 4.320 -0.002 0.000 0.217 132 A C 2.385 180.033 177.584 0.107 0.000 1.198 132 A CA 2.407 54.513 52.037 0.114 0.000 0.629 132 A CB -0.623 18.428 19.000 0.085 0.000 0.830 132 A HN 0.394 nan 8.150 nan 0.000 0.446 133 M N -0.815 118.872 119.600 0.145 0.000 2.073 133 M HA -0.195 4.284 4.480 -0.002 0.000 0.258 133 M C 2.222 178.691 176.300 0.282 0.000 1.070 133 M CA 1.726 57.146 55.300 0.200 0.000 1.103 133 M CB -0.490 32.223 32.600 0.188 0.000 1.321 133 M HN 0.470 nan 8.290 nan 0.000 0.405 134 L N -0.354 121.022 121.223 0.256 0.000 1.978 134 L HA -0.327 4.012 4.340 -0.002 0.000 0.218 134 L C 2.398 179.355 176.870 0.145 0.000 1.075 134 L CA 1.999 57.017 54.840 0.297 0.000 0.767 134 L CB -0.783 41.536 42.059 0.432 0.000 0.890 134 L HN 0.423 nan 8.230 nan 0.000 0.434 135 E N 0.009 120.109 120.200 -0.167 0.000 2.130 135 E HA -0.250 4.098 4.350 -0.002 0.000 0.196 135 E C 1.800 178.213 176.600 -0.312 0.000 0.998 135 E CA 1.354 57.330 56.400 -0.705 0.000 0.806 135 E CB 0.070 29.362 29.700 -0.679 0.000 0.738 135 E HN 0.504 nan 8.360 nan 0.000 0.459 136 E N -0.739 119.380 120.200 -0.135 0.000 2.463 136 E HA -0.191 4.158 4.350 -0.002 0.000 0.201 136 E C 0.477 176.849 176.600 -0.381 0.000 1.045 136 E CA 0.676 56.928 56.400 -0.246 0.000 0.872 136 E CB -0.042 29.479 29.700 -0.297 0.000 0.797 136 E HN 0.547 nan 8.360 nan 0.000 0.538 137 Y N 0.362 120.654 120.300 -0.014 0.000 2.584 137 Y HA 0.192 4.741 4.550 -0.003 0.000 0.254 137 Y C 1.766 177.519 175.900 -0.245 0.000 1.177 137 Y CA -0.570 57.470 58.100 -0.099 0.000 1.216 137 Y CB 0.169 38.565 38.460 -0.108 0.000 1.172 137 Y HN -0.013 nan 8.280 nan 0.000 0.529 138 R N -0.190 120.292 120.500 -0.031 0.000 2.154 138 R HA -0.300 4.038 4.340 -0.002 0.000 0.248 138 R C 1.514 177.835 176.300 0.035 0.000 1.155 138 R CA 2.330 58.437 56.100 0.012 0.000 0.979 138 R CB -1.371 28.907 30.300 -0.035 0.000 0.869 138 R HN 0.595 nan 8.270 nan 0.000 0.452 139 H N 1.092 120.190 119.070 0.046 0.000 2.390 139 H HA -0.078 4.477 4.556 -0.002 0.000 0.298 139 H C 0.878 176.255 175.328 0.083 0.000 1.106 139 H CA 0.904 56.982 56.048 0.051 0.000 1.297 139 H CB -0.285 29.491 29.762 0.024 0.000 1.375 139 H HN 0.351 nan 8.280 nan 0.000 0.509 140 I N 3.000 123.307 120.570 -0.439 0.000 2.312 140 I HA 0.242 4.410 4.170 -0.002 0.000 0.291 140 I C -2.437 173.648 176.117 -0.052 0.000 1.031 140 I CA -3.664 57.526 61.300 -0.183 0.000 1.293 140 I CB 0.676 38.553 38.000 -0.205 0.000 1.403 140 I HN -0.005 nan 8.210 nan 0.000 0.484 141 P HA -0.012 nan 4.420 nan 0.000 0.261 141 P C -0.824 176.478 177.300 0.004 0.000 1.165 141 P CA 0.359 63.467 63.100 0.012 0.000 0.759 141 P CB 0.329 32.032 31.700 0.006 0.000 0.772 142 M N 3.179 122.786 119.600 0.010 0.000 2.644 142 M HA 0.625 5.104 4.480 -0.002 0.000 0.273 142 M C -2.104 174.167 176.300 -0.049 0.000 1.253 142 M CA -1.182 54.112 55.300 -0.010 0.000 0.852 142 M CB 2.704 35.313 32.600 0.016 0.000 1.708 142 M HN 0.148 nan 8.290 nan 0.000 0.471 143 V N 2.296 122.156 119.914 -0.089 0.000 2.733 143 V HA 0.715 4.833 4.120 -0.002 0.000 0.306 143 V C -2.030 173.928 176.094 -0.226 0.000 1.084 143 V CA -0.500 61.710 62.300 -0.150 0.000 0.905 143 V CB 1.983 33.736 31.823 -0.117 0.000 1.010 143 V HN 0.915 nan 8.190 nan 0.000 0.424 144 V N 8.453 128.123 119.914 -0.407 0.000 2.350 144 V HA 0.429 4.548 4.120 -0.002 0.000 0.276 144 V C 0.825 176.642 176.094 -0.462 0.000 1.028 144 V CA -0.149 61.801 62.300 -0.582 0.000 0.860 144 V CB 1.431 32.505 31.823 -1.248 0.000 0.990 144 V HN 1.006 nan 8.190 nan 0.000 0.453 145 M N 3.520 122.959 119.600 -0.269 0.000 2.561 145 M HA 0.346 4.824 4.480 -0.002 0.000 0.238 145 M C 0.141 176.387 176.300 -0.089 0.000 1.131 145 M CA 0.400 55.610 55.300 -0.150 0.000 1.046 145 M CB -0.342 32.210 32.600 -0.081 0.000 1.532 145 M HN 0.737 nan 8.290 nan 0.000 0.497 146 D N -1.431 118.887 120.400 -0.136 0.000 2.740 146 D HA 0.116 4.755 4.640 -0.002 0.000 0.301 146 D C -0.809 175.556 176.300 0.108 0.000 1.408 146 D CA -0.347 53.670 54.000 0.028 0.000 0.808 146 D CB -0.052 40.843 40.800 0.158 0.000 1.128 146 D HN 0.111 nan 8.370 nan 0.000 0.465 147 W N 0.337 121.564 121.300 -0.120 0.000 2.436 147 W HA 0.662 5.320 4.660 -0.002 0.000 0.347 147 W C 1.503 177.975 176.519 -0.078 0.000 1.136 147 W CA -0.947 56.300 57.345 -0.163 0.000 1.286 147 W CB 1.453 30.761 29.460 -0.253 0.000 1.253 147 W HN 0.018 nan 8.180 nan 0.000 0.617 148 G N 0.215 109.108 108.800 0.155 0.000 2.408 148 G HA2 -0.056 3.902 3.960 -0.002 0.000 0.213 148 G HA3 -0.056 3.902 3.960 -0.002 0.000 0.213 148 G C 0.395 175.326 174.900 0.052 0.000 1.177 148 G CA 0.533 45.684 45.100 0.086 0.000 0.802 148 G HN 0.433 nan 8.290 nan 0.000 0.533 149 E N -0.401 119.806 120.200 0.012 0.000 2.493 149 E HA 0.619 4.968 4.350 -0.002 0.000 0.243 149 E C -0.961 175.643 176.600 0.007 0.000 0.875 149 E CA -0.849 55.541 56.400 -0.017 0.000 0.872 149 E CB 1.049 30.704 29.700 -0.075 0.000 1.476 149 E HN 0.051 nan 8.360 nan 0.000 0.394 150 A N 1.251 124.054 122.820 -0.028 0.000 2.798 150 A HA 0.231 4.550 4.320 -0.002 0.000 0.316 150 A C 0.642 178.100 177.584 -0.210 0.000 1.506 150 A CA -0.438 51.602 52.037 0.005 0.000 1.162 150 A CB -0.150 18.857 19.000 0.012 0.000 1.138 150 A HN 0.510 nan 8.150 nan 0.000 0.532 151 K N 1.153 121.174 120.400 -0.631 0.000 2.152 151 K HA -0.026 4.293 4.320 -0.002 0.000 0.206 151 K C 0.856 177.123 176.600 -0.556 0.000 1.048 151 K CA 1.815 57.512 56.287 -0.984 0.000 0.933 151 K CB -0.036 31.088 32.500 -2.293 0.000 0.721 151 K HN 0.793 nan 8.250 nan 0.000 0.447 152 A N -0.083 122.536 122.820 -0.336 0.000 2.479 152 A HA 0.358 4.676 4.320 -0.002 0.000 0.296 152 A C -0.513 176.949 177.584 -0.203 0.000 1.121 152 A CA -0.458 51.421 52.037 -0.263 0.000 0.743 152 A CB 1.254 19.861 19.000 -0.656 0.000 1.323 152 A HN 0.215 nan 8.150 nan 0.000 0.415 153 D N -1.363 118.962 120.400 -0.125 0.000 2.367 153 D HA 0.030 4.669 4.640 -0.002 0.000 0.207 153 D C 0.557 176.877 176.300 0.034 0.000 1.034 153 D CA 0.751 54.745 54.000 -0.009 0.000 0.861 153 D CB -0.308 40.538 40.800 0.076 0.000 0.943 153 D HN 0.463 nan 8.370 nan 0.000 0.515 154 F N -0.116 119.893 119.950 0.098 0.000 2.693 154 F HA 0.445 4.971 4.527 -0.002 0.000 0.303 154 F C -0.292 175.551 175.800 0.071 0.000 1.097 154 F CA -0.507 57.541 58.000 0.081 0.000 1.330 154 F CB -0.381 38.672 39.000 0.087 0.000 1.067 154 F HN -0.275 nan 8.300 nan 0.000 0.565 155 T N -1.147 113.295 114.554 -0.187 0.000 2.901 155 T HA 0.344 4.693 4.350 -0.002 0.000 0.293 155 T C -1.257 173.387 174.700 -0.092 0.000 1.084 155 T CA -0.836 61.194 62.100 -0.116 0.000 1.008 155 T CB 2.109 70.830 68.868 -0.245 0.000 1.170 155 T HN -0.171 nan 8.240 nan 0.000 0.509 156 D N 0.775 121.121 120.400 -0.089 0.000 2.264 156 D HA 0.666 5.304 4.640 -0.002 0.000 0.249 156 D C -0.442 175.783 176.300 -0.125 0.000 1.070 156 D CA -0.094 53.858 54.000 -0.081 0.000 0.912 156 D CB 1.394 42.151 40.800 -0.071 0.000 1.193 156 D HN 0.809 nan 8.370 nan 0.000 0.427 157 A N 0.783 123.551 122.820 -0.087 0.000 2.475 157 A HA 0.642 4.960 4.320 -0.002 0.000 0.301 157 A C -1.113 176.432 177.584 -0.066 0.000 1.059 157 A CA -0.780 51.197 52.037 -0.099 0.000 0.710 157 A CB 1.759 20.756 19.000 -0.005 0.000 1.288 157 A HN 0.393 nan 8.150 nan 0.000 0.408 158 V N 1.894 121.761 119.914 -0.077 0.000 2.487 158 V HA 0.819 4.937 4.120 -0.002 0.000 0.298 158 V C -0.938 175.138 176.094 -0.030 0.000 1.028 158 V CA -0.612 61.657 62.300 -0.051 0.000 0.860 158 V CB 1.027 32.817 31.823 -0.055 0.000 0.991 158 V HN 1.308 nan 8.190 nan 0.000 0.427 159 I N 3.781 124.338 120.570 -0.021 0.000 2.406 159 I HA 0.687 4.855 4.170 -0.002 0.000 0.290 159 I C 0.622 176.720 176.117 -0.033 0.000 0.999 159 I CA -0.157 61.141 61.300 -0.004 0.000 1.124 159 I CB 1.946 39.952 38.000 0.009 0.000 1.289 159 I HN 0.656 nan 8.210 nan 0.000 0.441 160 D N 3.763 124.167 120.400 0.006 0.000 2.323 160 D HA -0.103 4.536 4.640 -0.002 0.000 0.209 160 D C 0.161 176.477 176.300 0.025 0.000 0.973 160 D CA 0.493 54.502 54.000 0.015 0.000 0.874 160 D CB -0.350 40.493 40.800 0.072 0.000 0.930 160 D HN 0.724 nan 8.370 nan 0.000 0.521 161 N N -0.288 118.440 118.700 0.046 0.000 2.815 161 N HA -0.170 4.569 4.740 -0.002 0.000 0.248 161 N C 0.816 176.457 175.510 0.219 0.000 1.110 161 N CA 0.715 53.831 53.050 0.110 0.000 0.699 161 N CB -1.382 37.130 38.487 0.042 0.000 1.040 161 N HN 0.437 nan 8.380 nan 0.000 0.555 162 A N -0.415 122.533 122.820 0.213 0.000 2.076 162 A HA -0.124 4.195 4.320 -0.002 0.000 0.220 162 A C 1.839 179.605 177.584 0.304 0.000 1.160 162 A CA 1.437 53.621 52.037 0.245 0.000 0.653 162 A CB -0.426 18.650 19.000 0.126 0.000 0.801 162 A HN 0.466 nan 8.150 nan 0.000 0.455 163 F N 1.426 121.472 119.950 0.159 0.000 2.128 163 F HA -0.104 4.421 4.527 -0.002 0.000 0.295 163 F C 2.272 178.193 175.800 0.202 0.000 1.100 163 F CA 1.777 59.879 58.000 0.169 0.000 1.260 163 F CB -0.367 38.701 39.000 0.113 0.000 1.009 163 F HN 0.481 nan 8.300 nan 0.000 0.476 164 E N -0.343 120.135 120.200 0.464 0.000 2.265 164 E HA -0.073 4.276 4.350 -0.002 0.000 0.196 164 E C 2.266 178.999 176.600 0.221 0.000 0.996 164 E CA 1.172 57.764 56.400 0.319 0.000 0.832 164 E CB -0.878 29.007 29.700 0.308 0.000 0.756 164 E HN 0.467 nan 8.360 nan 0.000 0.491 165 G N 0.956 109.909 108.800 0.255 0.000 2.394 165 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.215 165 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.215 165 G C 1.577 176.606 174.900 0.215 0.000 1.165 165 G CA 0.459 45.707 45.100 0.247 0.000 0.784 165 G HN 0.394 nan 8.290 nan 0.000 0.535 166 G N -0.011 108.940 108.800 0.252 0.000 2.446 166 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.217 166 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.217 166 G C 1.637 176.518 174.900 -0.032 0.000 1.168 166 G CA 1.112 46.303 45.100 0.151 0.000 0.771 166 G HN 0.404 nan 8.290 nan 0.000 0.551 167 Y N 1.041 121.208 120.300 -0.222 0.000 2.165 167 Y HA -0.158 4.391 4.550 -0.002 0.000 0.286 167 Y C 2.958 178.774 175.900 -0.140 0.000 1.155 167 Y CA 2.003 59.967 58.100 -0.227 0.000 1.164 167 Y CB -0.127 38.192 38.460 -0.235 0.000 0.978 167 Y HN 0.158 nan 8.280 nan 0.000 0.513 168 M N -0.602 119.036 119.600 0.063 0.000 2.067 168 M HA -0.237 4.242 4.480 -0.002 0.000 0.260 168 M C 2.550 178.775 176.300 -0.125 0.000 1.069 168 M CA 1.775 57.073 55.300 -0.003 0.000 1.117 168 M CB -0.782 31.823 32.600 0.009 0.000 1.334 168 M HN 0.393 nan 8.290 nan 0.000 0.407 169 A N 0.799 123.493 122.820 -0.210 0.000 1.892 169 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 169 A C 2.346 179.801 177.584 -0.216 0.000 1.188 169 A CA 2.207 54.060 52.037 -0.307 0.000 0.631 169 A CB -1.685 16.867 19.000 -0.747 0.000 0.822 169 A HN 0.581 nan 8.150 nan 0.000 0.447 170 G N -0.687 107.945 108.800 -0.281 0.000 2.480 170 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.216 170 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.216 170 G C 1.666 176.381 174.900 -0.308 0.000 1.200 170 G CA 0.911 45.773 45.100 -0.397 0.000 0.782 170 G HN 0.395 nan 8.290 nan 0.000 0.554 171 R N -0.332 119.943 120.500 -0.375 0.000 2.133 171 R HA -0.198 4.140 4.340 -0.002 0.000 0.245 171 R C 2.166 178.416 176.300 -0.083 0.000 1.137 171 R CA 1.722 57.663 56.100 -0.265 0.000 0.947 171 R CB -1.505 28.662 30.300 -0.222 0.000 0.865 171 R HN 0.522 nan 8.270 nan 0.000 0.437 172 Y N 1.665 121.882 120.300 -0.138 0.000 2.040 172 Y HA -0.278 4.270 4.550 -0.002 0.000 0.275 172 Y C 2.435 178.323 175.900 -0.020 0.000 1.171 172 Y CA 1.924 59.985 58.100 -0.066 0.000 1.123 172 Y CB -0.661 37.761 38.460 -0.064 0.000 0.963 172 Y HN -0.009 nan 8.280 nan 0.000 0.493 173 L N -0.430 120.839 121.223 0.077 0.000 1.997 173 L HA -0.338 4.000 4.340 -0.002 0.000 0.216 173 L C 2.513 179.410 176.870 0.046 0.000 1.074 173 L CA 2.016 56.893 54.840 0.061 0.000 0.763 173 L CB -0.928 41.168 42.059 0.063 0.000 0.890 173 L HN 0.335 nan 8.230 nan 0.000 0.434 174 I N 0.010 120.555 120.570 -0.041 0.000 2.099 174 I HA -0.306 3.862 4.170 -0.002 0.000 0.239 174 I C 2.254 178.328 176.117 -0.071 0.000 1.066 174 I CA 1.669 62.927 61.300 -0.070 0.000 1.324 174 I CB -0.527 37.394 38.000 -0.131 0.000 1.037 174 I HN 0.359 nan 8.210 nan 0.000 0.401 175 E N 0.278 120.417 120.200 -0.102 0.000 2.515 175 E HA -0.138 4.211 4.350 -0.002 0.000 0.201 175 E C 1.822 178.337 176.600 -0.142 0.000 1.071 175 E CA 0.264 56.599 56.400 -0.108 0.000 0.880 175 E CB 0.053 29.689 29.700 -0.108 0.000 0.828 175 E HN 0.330 nan 8.360 nan 0.000 0.540 176 R N -0.714 119.695 120.500 -0.152 0.000 2.312 176 R HA 0.086 4.424 4.340 -0.002 0.000 0.205 176 R C 1.152 177.378 176.300 -0.124 0.000 0.904 176 R CA 0.742 56.751 56.100 -0.152 0.000 1.052 176 R CB 1.193 31.403 30.300 -0.151 0.000 1.014 176 R HN 0.314 nan 8.270 nan 0.000 0.503 177 G N 0.532 109.286 108.800 -0.078 0.000 2.192 177 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.193 177 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.193 177 G C -0.045 174.854 174.900 -0.001 0.000 0.999 177 G CA -0.474 44.606 45.100 -0.034 0.000 0.659 177 G HN 0.327 nan 8.290 nan 0.000 0.503 178 H N 0.295 119.417 119.070 0.087 0.000 2.582 178 H HA 0.514 5.068 4.556 -0.002 0.000 0.345 178 H C 1.127 176.466 175.328 0.018 0.000 1.104 178 H CA 0.224 56.333 56.048 0.102 0.000 1.390 178 H CB 1.171 30.970 29.762 0.061 0.000 1.461 178 H HN 0.227 nan 8.280 nan 0.000 0.551 179 R N 1.095 121.695 120.500 0.167 0.000 2.612 179 R HA 0.077 4.416 4.340 -0.002 0.000 0.260 179 R C -0.319 176.066 176.300 0.141 0.000 0.943 179 R CA 0.049 56.141 56.100 -0.013 0.000 1.036 179 R CB 1.020 31.094 30.300 -0.377 0.000 1.520 179 R HN 0.629 nan 8.270 nan 0.000 0.563 180 E N 1.644 122.003 120.200 0.265 0.000 2.121 180 E HA 0.387 4.735 4.350 -0.002 0.000 0.255 180 E C -1.037 175.722 176.600 0.265 0.000 0.906 180 E CA -0.114 56.508 56.400 0.370 0.000 0.745 180 E CB 1.239 31.178 29.700 0.399 0.000 1.155 180 E HN 0.069 nan 8.360 nan 0.000 0.424 181 I N 1.626 122.385 120.570 0.315 0.000 2.533 181 I HA 0.459 4.628 4.170 -0.002 0.000 0.290 181 I C 0.435 176.718 176.117 0.277 0.000 1.056 181 I CA -0.806 60.619 61.300 0.208 0.000 1.057 181 I CB 2.219 40.376 38.000 0.261 0.000 1.240 181 I HN 0.392 nan 8.210 nan 0.000 0.423 182 G N 3.565 112.397 108.800 0.054 0.000 2.509 182 G HA2 0.732 4.690 3.960 -0.002 0.000 0.328 182 G HA3 0.732 4.690 3.960 -0.002 0.000 0.328 182 G C -1.529 173.369 174.900 -0.003 0.000 1.194 182 G CA -0.687 44.443 45.100 0.050 0.000 0.967 182 G HN 0.477 nan 8.290 nan 0.000 0.488 183 V N -0.112 119.768 119.914 -0.058 0.000 2.932 183 V HA 0.667 4.786 4.120 -0.002 0.000 0.307 183 V C -1.404 174.553 176.094 -0.228 0.000 1.147 183 V CA -0.909 61.254 62.300 -0.228 0.000 0.951 183 V CB 1.903 33.481 31.823 -0.408 0.000 1.031 183 V HN 0.622 nan 8.190 nan 0.000 0.426 184 I N 8.790 129.161 120.570 -0.332 0.000 2.464 184 I HA 0.467 4.635 4.170 -0.002 0.000 0.277 184 I C -2.364 173.523 176.117 -0.384 0.000 1.040 184 I CA -1.642 59.485 61.300 -0.288 0.000 1.153 184 I CB 2.044 39.895 38.000 -0.248 0.000 1.274 184 I HN 0.533 nan 8.210 nan 0.000 0.469 185 P HA 0.337 nan 4.420 nan 0.000 0.281 185 P C -0.101 176.966 177.300 -0.388 0.000 1.281 185 P CA -0.268 62.631 63.100 -0.336 0.000 0.811 185 P CB 1.352 32.926 31.700 -0.210 0.000 1.154 186 G N -0.444 108.069 108.800 -0.480 0.000 2.491 186 G HA2 0.514 4.473 3.960 -0.002 0.000 0.327 186 G HA3 0.514 4.473 3.960 -0.002 0.000 0.327 186 G C -2.691 171.949 174.900 -0.433 0.000 1.189 186 G CA -2.098 42.526 45.100 -0.793 0.000 0.956 186 G HN 0.306 nan 8.290 nan 0.000 0.491 187 P HA -0.094 nan 4.420 nan 0.000 0.255 187 P C 1.032 178.296 177.300 -0.060 0.000 1.141 187 P CA 0.401 63.415 63.100 -0.143 0.000 0.767 187 P CB 0.210 31.876 31.700 -0.057 0.000 0.726 188 L N 2.311 123.511 121.223 -0.038 0.000 2.633 188 L HA -0.150 4.189 4.340 -0.002 0.000 0.235 188 L C 1.490 178.381 176.870 0.034 0.000 1.163 188 L CA 1.329 56.169 54.840 0.000 0.000 0.859 188 L CB -0.620 41.441 42.059 0.002 0.000 0.973 188 L HN 0.339 nan 8.230 nan 0.000 0.451 189 E N -0.890 119.337 120.200 0.046 0.000 2.385 189 E HA 0.010 4.358 4.350 -0.002 0.000 0.194 189 E C 0.334 177.004 176.600 0.116 0.000 1.013 189 E CA 0.219 56.664 56.400 0.074 0.000 0.866 189 E CB 0.164 29.909 29.700 0.075 0.000 0.832 189 E HN 0.488 nan 8.360 nan 0.000 0.500 190 Q N 0.337 120.210 119.800 0.123 0.000 2.227 190 Q HA 0.201 4.540 4.340 -0.002 0.000 0.245 190 Q C 0.557 176.642 176.000 0.142 0.000 0.926 190 Q CA -0.380 55.527 55.803 0.172 0.000 0.895 190 Q CB 1.024 29.893 28.738 0.219 0.000 1.230 190 Q HN -0.028 nan 8.270 nan 0.000 0.450 191 N N 1.054 119.849 118.700 0.158 0.000 2.039 191 N HA -0.178 4.560 4.740 -0.002 0.000 0.193 191 N C 1.441 177.008 175.510 0.097 0.000 1.044 191 N CA 2.500 55.626 53.050 0.126 0.000 0.847 191 N CB -0.235 38.338 38.487 0.144 0.000 1.030 191 N HN 0.705 nan 8.380 nan 0.000 0.422 192 T N -3.578 111.021 114.554 0.074 0.000 3.052 192 T HA 0.061 4.410 4.350 -0.002 0.000 0.270 192 T C 1.602 176.343 174.700 0.069 0.000 1.147 192 T CA 0.950 63.050 62.100 -0.001 0.000 1.089 192 T CB -0.712 68.073 68.868 -0.137 0.000 0.875 192 T HN 0.320 nan 8.240 nan 0.000 0.541 193 G N 1.212 110.071 108.800 0.099 0.000 2.680 193 G HA2 0.398 4.357 3.960 -0.002 0.000 0.224 193 G HA3 0.398 4.357 3.960 -0.002 0.000 0.224 193 G C 1.811 176.726 174.900 0.025 0.000 1.454 193 G CA 0.241 45.352 45.100 0.019 0.000 0.900 193 G HN 0.492 nan 8.290 nan 0.000 0.570 194 A N 0.779 123.629 122.820 0.051 0.000 1.892 194 A HA 0.046 4.365 4.320 -0.002 0.000 0.218 194 A C 2.636 180.293 177.584 0.121 0.000 1.188 194 A CA 2.569 54.652 52.037 0.075 0.000 0.631 194 A CB -1.373 17.672 19.000 0.075 0.000 0.822 194 A HN 0.726 nan 8.150 nan 0.000 0.447 195 G N -0.600 108.279 108.800 0.132 0.000 2.545 195 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.217 195 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.217 195 G C 1.720 176.741 174.900 0.200 0.000 1.218 195 G CA 1.115 46.332 45.100 0.196 0.000 0.787 195 G HN 0.583 nan 8.290 nan 0.000 0.571 196 R N -0.477 120.102 120.500 0.131 0.000 2.096 196 R HA -0.100 4.239 4.340 -0.002 0.000 0.240 196 R C 2.550 178.996 176.300 0.243 0.000 1.139 196 R CA 1.410 57.610 56.100 0.167 0.000 0.952 196 R CB -0.707 29.608 30.300 0.026 0.000 0.854 196 R HN 0.352 nan 8.270 nan 0.000 0.436 197 L N 0.728 122.067 121.223 0.194 0.000 2.012 197 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 197 L C 2.289 179.310 176.870 0.251 0.000 1.073 197 L CA 2.153 57.123 54.840 0.215 0.000 0.748 197 L CB -0.736 41.388 42.059 0.109 0.000 0.891 197 L HN 0.195 nan 8.230 nan 0.000 0.431 198 A N -0.650 122.289 122.820 0.198 0.000 1.858 198 A HA -0.100 4.218 4.320 -0.002 0.000 0.216 198 A C 2.387 179.989 177.584 0.031 0.000 1.190 198 A CA 1.713 53.875 52.037 0.209 0.000 0.617 198 A CB -1.699 17.499 19.000 0.329 0.000 0.827 198 A HN 0.534 nan 8.150 nan 0.000 0.443 199 G N -1.061 107.546 108.800 -0.321 0.000 2.513 199 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.219 199 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.219 199 G C 1.508 176.236 174.900 -0.287 0.000 1.160 199 G CA 1.368 45.858 45.100 -1.016 0.000 0.767 199 G HN 0.565 nan 8.290 nan 0.000 0.571 200 F N 0.436 120.277 119.950 -0.183 0.000 2.146 200 F HA 0.048 4.574 4.527 -0.002 0.000 0.298 200 F C 2.533 178.289 175.800 -0.073 0.000 1.096 200 F CA 1.808 59.724 58.000 -0.141 0.000 1.275 200 F CB -0.058 38.941 39.000 -0.000 0.000 1.008 200 F HN 0.138 nan 8.300 nan 0.000 0.480 201 M N 1.107 120.813 119.600 0.177 0.000 2.213 201 M HA -0.135 4.343 4.480 -0.002 0.000 0.263 201 M C 2.198 178.482 176.300 -0.026 0.000 1.062 201 M CA 1.806 57.162 55.300 0.093 0.000 1.105 201 M CB -0.606 32.115 32.600 0.202 0.000 1.385 201 M HN 0.244 nan 8.290 nan 0.000 0.417 202 K N -0.246 120.168 120.400 0.024 0.000 2.026 202 K HA -0.095 4.223 4.320 -0.002 0.000 0.208 202 K C 1.861 178.479 176.600 0.030 0.000 1.048 202 K CA 1.782 58.138 56.287 0.114 0.000 0.929 202 K CB -0.500 32.178 32.500 0.297 0.000 0.713 202 K HN 0.222 nan 8.250 nan 0.000 0.439 203 A N 1.476 124.200 122.820 -0.161 0.000 1.917 203 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 203 A C 2.222 179.613 177.584 -0.321 0.000 1.182 203 A CA 2.087 53.852 52.037 -0.452 0.000 0.633 203 A CB -0.582 17.890 19.000 -0.881 0.000 0.819 203 A HN 0.411 nan 8.150 nan 0.000 0.448 204 M N -0.386 119.004 119.600 -0.350 0.000 2.086 204 M HA -0.147 4.331 4.480 -0.002 0.000 0.261 204 M C 1.938 178.161 176.300 -0.128 0.000 1.067 204 M CA 1.610 56.755 55.300 -0.258 0.000 1.116 204 M CB -1.695 30.757 32.600 -0.246 0.000 1.348 204 M HN 0.537 nan 8.290 nan 0.000 0.407 205 E N 0.219 120.376 120.200 -0.072 0.000 2.110 205 E HA -0.195 4.153 4.350 -0.002 0.000 0.193 205 E C 1.934 178.521 176.600 -0.021 0.000 0.988 205 E CA 1.021 57.407 56.400 -0.024 0.000 0.804 205 E CB -0.222 29.488 29.700 0.016 0.000 0.745 205 E HN 0.612 nan 8.360 nan 0.000 0.458 206 E N 0.333 120.524 120.200 -0.016 0.000 2.153 206 E HA -0.138 4.210 4.350 -0.002 0.000 0.194 206 E C 1.682 178.259 176.600 -0.038 0.000 0.988 206 E CA 0.902 57.302 56.400 0.000 0.000 0.811 206 E CB 0.010 29.733 29.700 0.038 0.000 0.746 206 E HN 0.177 nan 8.360 nan 0.000 0.466 207 A N 0.200 122.971 122.820 -0.081 0.000 2.275 207 A HA 0.113 4.432 4.320 -0.002 0.000 0.212 207 A C 0.856 178.386 177.584 -0.090 0.000 1.201 207 A CA -0.057 51.920 52.037 -0.099 0.000 0.843 207 A CB -0.129 18.784 19.000 -0.144 0.000 0.873 207 A HN 0.229 nan 8.150 nan 0.000 0.492 208 M N -1.104 118.456 119.600 -0.067 0.000 2.461 208 M HA -0.165 4.314 4.480 -0.002 0.000 0.203 208 M C -0.728 175.532 176.300 -0.067 0.000 0.428 208 M CA 0.739 56.005 55.300 -0.055 0.000 0.509 208 M CB -1.897 30.673 32.600 -0.050 0.000 1.851 208 M HN 0.363 nan 8.290 nan 0.000 0.834 209 I N 2.433 122.957 120.570 -0.076 0.000 2.336 209 I HA 0.306 4.475 4.170 -0.002 0.000 0.292 209 I C 0.695 176.791 176.117 -0.035 0.000 0.991 209 I CA -0.697 60.563 61.300 -0.066 0.000 1.227 209 I CB 1.398 39.346 38.000 -0.086 0.000 1.366 209 I HN 0.059 nan 8.210 nan 0.000 0.466 210 K N 6.804 127.194 120.400 -0.017 0.000 2.182 210 K HA 0.518 4.837 4.320 -0.002 0.000 0.262 210 K C -1.110 175.499 176.600 0.015 0.000 0.957 210 K CA -0.606 55.677 56.287 -0.006 0.000 0.842 210 K CB 1.992 34.476 32.500 -0.026 0.000 1.099 210 K HN 0.283 nan 8.250 nan 0.000 0.438 211 V N 3.907 123.851 119.914 0.051 0.000 2.328 211 V HA 0.272 4.390 4.120 -0.002 0.000 0.278 211 V C -1.971 174.130 176.094 0.012 0.000 1.021 211 V CA -1.689 60.669 62.300 0.098 0.000 0.838 211 V CB 0.903 32.862 31.823 0.228 0.000 0.999 211 V HN 0.756 nan 8.190 nan 0.000 0.447 212 P HA 0.113 nan 4.420 nan 0.000 0.267 212 P C 0.806 178.051 177.300 -0.090 0.000 1.205 212 P CA -0.159 62.806 63.100 -0.224 0.000 0.765 212 P CB 0.926 32.273 31.700 -0.588 0.000 0.828 213 E N 1.739 121.913 120.200 -0.043 0.000 2.233 213 E HA -0.224 4.124 4.350 -0.002 0.000 0.199 213 E C 1.066 177.697 176.600 0.051 0.000 1.004 213 E CA 1.784 58.193 56.400 0.015 0.000 0.819 213 E CB -0.807 28.896 29.700 0.006 0.000 0.738 213 E HN 0.380 nan 8.360 nan 0.000 0.478 214 S N -0.859 114.856 115.700 0.024 0.000 2.603 214 S HA -0.042 4.427 4.470 -0.002 0.000 0.229 214 S C 0.365 175.194 174.600 0.382 0.000 0.972 214 S CA 0.331 58.607 58.200 0.125 0.000 0.935 214 S CB -0.245 62.997 63.200 0.071 0.000 0.769 214 S HN 0.416 nan 8.310 nan 0.000 0.536 215 W N 1.731 123.021 121.300 -0.018 0.000 3.005 215 W HA 0.534 5.193 4.660 -0.002 0.000 0.374 215 W C 0.108 176.609 176.519 -0.031 0.000 1.076 215 W CA -1.566 55.763 57.345 -0.028 0.000 1.794 215 W CB 0.183 29.628 29.460 -0.026 0.000 1.113 215 W HN 0.186 nan 8.180 nan 0.000 0.584 216 I N 1.145 121.820 120.570 0.175 0.000 2.418 216 I HA 0.643 4.812 4.170 -0.002 0.000 0.287 216 I C -1.280 174.846 176.117 0.015 0.000 1.008 216 I CA -0.900 60.438 61.300 0.064 0.000 1.104 216 I CB 1.448 39.486 38.000 0.062 0.000 1.264 216 I HN -0.267 nan 8.210 nan 0.000 0.438 217 V N 5.896 125.786 119.914 -0.040 0.000 2.623 217 V HA 0.389 4.507 4.120 -0.002 0.000 0.304 217 V C 0.100 176.136 176.094 -0.096 0.000 1.054 217 V CA -0.737 61.532 62.300 -0.051 0.000 0.882 217 V CB 1.530 33.326 31.823 -0.045 0.000 1.002 217 V HN 0.742 nan 8.190 nan 0.000 0.424 218 Q N 1.723 121.470 119.800 -0.088 0.000 2.432 218 Q HA 0.500 4.839 4.340 -0.002 0.000 0.264 218 Q C 0.369 176.281 176.000 -0.146 0.000 1.035 218 Q CA 0.732 56.460 55.803 -0.125 0.000 0.908 218 Q CB 1.754 30.436 28.738 -0.094 0.000 1.280 218 Q HN 1.085 nan 8.270 nan 0.000 0.455 219 G N 0.453 109.122 108.800 -0.218 0.000 3.015 219 G HA2 0.441 4.400 3.960 -0.002 0.000 0.281 219 G HA3 0.441 4.400 3.960 -0.002 0.000 0.281 219 G C -0.847 173.876 174.900 -0.295 0.000 1.386 219 G CA -0.533 44.432 45.100 -0.226 0.000 0.959 219 G HN 0.646 nan 8.290 nan 0.000 0.522 220 D N -3.058 117.190 120.400 -0.253 0.000 2.539 220 D HA 0.228 4.867 4.640 -0.002 0.000 0.232 220 D C 0.515 176.738 176.300 -0.127 0.000 1.256 220 D CA -0.462 53.409 54.000 -0.215 0.000 0.810 220 D CB 0.138 40.913 40.800 -0.041 0.000 1.090 220 D HN 0.271 nan 8.370 nan 0.000 0.519 221 F N -0.294 119.615 119.950 -0.068 0.000 2.258 221 F HA -0.199 4.327 4.527 -0.002 0.000 0.438 221 F C 0.053 175.825 175.800 -0.046 0.000 0.547 221 F CA 0.192 58.138 58.000 -0.091 0.000 1.725 221 F CB -1.323 37.592 39.000 -0.142 0.000 2.391 221 F HN -0.006 nan 8.300 nan 0.000 0.260 222 E N 2.172 122.450 120.200 0.131 0.000 2.231 222 E HA 0.253 4.601 4.350 -0.002 0.000 0.277 222 E C -1.626 175.012 176.600 0.063 0.000 0.999 222 E CA -1.464 54.996 56.400 0.102 0.000 0.827 222 E CB 1.151 30.908 29.700 0.095 0.000 1.101 222 E HN -0.109 nan 8.360 nan 0.000 0.393 223 P HA -0.284 nan 4.420 nan 0.000 0.218 223 P C 1.250 178.580 177.300 0.051 0.000 1.154 223 P CA 1.583 64.708 63.100 0.042 0.000 0.872 223 P CB 0.351 32.066 31.700 0.025 0.000 0.790 224 E N 0.385 120.604 120.200 0.032 0.000 2.058 224 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 224 E C 2.054 178.688 176.600 0.056 0.000 0.997 224 E CA 2.152 58.568 56.400 0.026 0.000 0.801 224 E CB -0.804 28.887 29.700 -0.015 0.000 0.746 224 E HN 0.281 nan 8.360 nan 0.000 0.450 225 S N -0.450 115.266 115.700 0.026 0.000 2.387 225 S HA -0.162 4.307 4.470 -0.002 0.000 0.230 225 S C 2.210 176.808 174.600 -0.003 0.000 1.035 225 S CA 1.126 59.326 58.200 -0.001 0.000 1.014 225 S CB -1.224 61.950 63.200 -0.044 0.000 0.836 225 S HN 0.430 nan 8.310 nan 0.000 0.466 226 G N 0.217 109.021 108.800 0.005 0.000 2.404 226 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.215 226 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.215 226 G C 1.188 176.092 174.900 0.006 0.000 1.174 226 G CA 0.801 45.891 45.100 -0.017 0.000 0.780 226 G HN 0.521 nan 8.290 nan 0.000 0.537 227 Y N 1.510 121.776 120.300 -0.057 0.000 2.014 227 Y HA -0.268 4.281 4.550 -0.002 0.000 0.272 227 Y C 3.155 179.026 175.900 -0.049 0.000 1.164 227 Y CA 2.508 60.577 58.100 -0.051 0.000 1.114 227 Y CB -0.287 38.147 38.460 -0.042 0.000 0.961 227 Y HN 0.087 nan 8.280 nan 0.000 0.489 228 R N 0.084 120.709 120.500 0.209 0.000 2.112 228 R HA -0.259 4.079 4.340 -0.002 0.000 0.242 228 R C 2.535 178.834 176.300 -0.001 0.000 1.137 228 R CA 1.882 58.044 56.100 0.103 0.000 0.944 228 R CB -1.168 29.176 30.300 0.074 0.000 0.857 228 R HN 0.532 nan 8.270 nan 0.000 0.435 229 A N 0.195 122.999 122.820 -0.028 0.000 1.851 229 A HA -0.255 4.064 4.320 -0.002 0.000 0.216 229 A C 2.123 179.651 177.584 -0.094 0.000 1.195 229 A CA 1.915 53.915 52.037 -0.062 0.000 0.622 229 A CB -0.651 18.298 19.000 -0.084 0.000 0.831 229 A HN 0.295 nan 8.150 nan 0.000 0.444 230 M N -0.276 119.249 119.600 -0.125 0.000 2.089 230 M HA -0.256 4.222 4.480 -0.002 0.000 0.257 230 M C 2.134 178.335 176.300 -0.166 0.000 1.071 230 M CA 2.334 57.536 55.300 -0.163 0.000 1.096 230 M CB -1.026 31.456 32.600 -0.196 0.000 1.330 230 M HN 0.617 nan 8.290 nan 0.000 0.403 231 Q N -0.682 119.012 119.800 -0.177 0.000 1.956 231 Q HA -0.269 4.070 4.340 -0.002 0.000 0.208 231 Q C 2.212 178.162 176.000 -0.083 0.000 0.998 231 Q CA 2.436 58.152 55.803 -0.144 0.000 0.855 231 Q CB -0.349 28.325 28.738 -0.108 0.000 0.928 231 Q HN 0.614 nan 8.270 nan 0.000 0.418 232 Q N -0.134 119.636 119.800 -0.051 0.000 2.118 232 Q HA -0.254 4.084 4.340 -0.002 0.000 0.211 232 Q C 2.116 178.102 176.000 -0.023 0.000 0.998 232 Q CA 1.870 57.660 55.803 -0.021 0.000 0.872 232 Q CB -0.259 28.474 28.738 -0.008 0.000 0.925 232 Q HN 0.472 nan 8.270 nan 0.000 0.414 233 I N 0.288 120.816 120.570 -0.069 0.000 2.090 233 I HA -0.315 3.854 4.170 -0.002 0.000 0.236 233 I C 2.059 178.090 176.117 -0.142 0.000 1.064 233 I CA 1.119 62.344 61.300 -0.124 0.000 1.324 233 I CB -0.162 37.705 38.000 -0.222 0.000 1.044 233 I HN 0.200 nan 8.210 nan 0.000 0.399 234 L N -0.726 120.406 121.223 -0.151 0.000 2.456 234 L HA -0.108 4.230 4.340 -0.002 0.000 0.224 234 L C 1.929 178.766 176.870 -0.056 0.000 1.148 234 L CA 0.527 55.294 54.840 -0.121 0.000 0.825 234 L CB -0.690 41.295 42.059 -0.123 0.000 0.937 234 L HN 0.132 nan 8.230 nan 0.000 0.450 235 S N -0.292 115.385 115.700 -0.038 0.000 2.743 235 S HA 0.053 4.522 4.470 -0.002 0.000 0.230 235 S C 0.516 175.133 174.600 0.029 0.000 0.950 235 S CA -0.139 58.057 58.200 -0.006 0.000 0.976 235 S CB -0.222 62.974 63.200 -0.007 0.000 0.779 235 S HN 0.513 nan 8.310 nan 0.000 0.487 236 Q N 0.176 120.008 119.800 0.052 0.000 2.416 236 Q HA 0.501 4.840 4.340 -0.002 0.000 0.279 236 Q C -2.128 173.953 176.000 0.135 0.000 1.101 236 Q CA -2.039 53.828 55.803 0.106 0.000 0.830 236 Q CB 0.684 29.517 28.738 0.158 0.000 1.402 236 Q HN -0.072 nan 8.270 nan 0.000 0.445 237 P HA -0.248 nan 4.420 nan 0.000 0.216 237 P C -0.303 177.136 177.300 0.231 0.000 1.157 237 P CA 1.602 64.789 63.100 0.145 0.000 0.880 237 P CB 0.071 31.845 31.700 0.123 0.000 0.791 238 H N -0.036 119.142 119.070 0.181 0.000 2.466 238 H HA 0.472 5.026 4.556 -0.002 0.000 0.338 238 H C 0.102 175.721 175.328 0.485 0.000 1.091 238 H CA -1.109 55.109 56.048 0.284 0.000 1.207 238 H CB 1.096 31.007 29.762 0.248 0.000 1.466 238 H HN 0.013 nan 8.280 nan 0.000 0.493 239 R N 4.172 124.833 120.500 0.269 0.000 2.725 239 R HA 0.492 4.830 4.340 -0.002 0.000 0.277 239 R C -3.236 172.679 176.300 -0.641 0.000 0.987 239 R CA -2.204 53.755 56.100 -0.235 0.000 0.901 239 R CB 1.734 31.917 30.300 -0.194 0.000 1.207 239 R HN 0.325 nan 8.270 nan 0.000 0.463 240 P HA -0.001 nan 4.420 nan 0.000 0.271 240 P C 0.244 177.331 177.300 -0.354 0.000 1.244 240 P CA -0.181 62.304 63.100 -1.025 0.000 0.793 240 P CB 0.783 31.827 31.700 -1.092 0.000 0.984 241 T N -3.321 111.172 114.554 -0.101 0.000 3.054 241 T HA 0.558 4.907 4.350 -0.002 0.000 0.255 241 T C 0.251 174.950 174.700 -0.001 0.000 1.035 241 T CA 0.110 62.236 62.100 0.044 0.000 0.941 241 T CB -0.333 68.666 68.868 0.219 0.000 1.026 241 T HN 0.641 nan 8.240 nan 0.000 0.533 242 A N 0.112 122.854 122.820 -0.130 0.000 2.566 242 A HA 0.701 5.020 4.320 -0.002 0.000 0.297 242 A C -1.534 175.965 177.584 -0.141 0.000 1.059 242 A CA -0.626 51.261 52.037 -0.249 0.000 0.691 242 A CB 1.869 20.493 19.000 -0.626 0.000 1.282 242 A HN 0.279 nan 8.150 nan 0.000 0.401 243 V N 2.252 122.107 119.914 -0.098 0.000 2.656 243 V HA 0.654 4.772 4.120 -0.002 0.000 0.307 243 V C -1.464 174.669 176.094 0.065 0.000 1.051 243 V CA -0.477 61.794 62.300 -0.048 0.000 0.893 243 V CB 1.837 33.587 31.823 -0.121 0.000 0.999 243 V HN 0.935 nan 8.190 nan 0.000 0.426 244 F N 6.057 125.917 119.950 -0.150 0.000 2.385 244 F HA 0.554 5.080 4.527 -0.002 0.000 0.360 244 F C -0.143 175.537 175.800 -0.200 0.000 1.122 244 F CA -1.211 56.680 58.000 -0.182 0.000 1.090 244 F CB 0.860 39.627 39.000 -0.389 0.000 1.150 244 F HN 0.505 nan 8.300 nan 0.000 0.472 245 C N 6.381 125.326 119.300 -0.592 0.000 2.264 245 C HA 0.500 4.959 4.460 -0.002 0.000 0.324 245 C C 1.730 176.270 174.990 -0.751 0.000 1.267 245 C CA 0.057 58.717 59.018 -0.597 0.000 1.618 245 C CB -0.267 27.349 27.740 -0.206 0.000 2.278 245 C HN 1.081 nan 8.230 nan 0.000 0.499 246 G N 3.781 112.123 108.800 -0.764 0.000 2.516 246 G HA2 0.296 4.254 3.960 -0.002 0.000 0.221 246 G HA3 0.296 4.254 3.960 -0.002 0.000 0.221 246 G C 0.669 175.537 174.900 -0.054 0.000 1.107 246 G CA 0.949 45.770 45.100 -0.464 0.000 0.747 246 G HN 1.166 nan 8.290 nan 0.000 0.567 247 G N -1.484 107.331 108.800 0.026 0.000 2.733 247 G HA2 0.434 4.393 3.960 -0.002 0.000 0.297 247 G HA3 0.434 4.393 3.960 -0.002 0.000 0.297 247 G C -0.297 174.687 174.900 0.140 0.000 1.422 247 G CA -0.216 44.973 45.100 0.150 0.000 0.942 247 G HN -0.110 nan 8.290 nan 0.000 0.510 248 D N 0.559 121.055 120.400 0.160 0.000 2.084 248 D HA -0.124 4.515 4.640 -0.002 0.000 0.194 248 D C 2.664 179.153 176.300 0.314 0.000 0.990 248 D CA 0.810 54.947 54.000 0.228 0.000 0.826 248 D CB 0.153 41.043 40.800 0.151 0.000 0.971 248 D HN 0.314 nan 8.370 nan 0.000 0.453 249 I N 0.796 121.504 120.570 0.230 0.000 2.091 249 I HA -0.282 3.887 4.170 -0.002 0.000 0.239 249 I C 2.541 178.718 176.117 0.099 0.000 1.061 249 I CA 1.212 62.618 61.300 0.176 0.000 1.317 249 I CB -1.056 37.020 38.000 0.127 0.000 1.031 249 I HN 0.119 nan 8.210 nan 0.000 0.401 250 M N 0.378 120.034 119.600 0.093 0.000 2.108 250 M HA -0.249 4.230 4.480 -0.002 0.000 0.257 250 M C 2.465 178.774 176.300 0.014 0.000 1.071 250 M CA 2.288 57.610 55.300 0.037 0.000 1.093 250 M CB -0.579 32.019 32.600 -0.003 0.000 1.345 250 M HN 0.350 nan 8.290 nan 0.000 0.403 251 A N 0.595 123.445 122.820 0.051 0.000 1.902 251 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 251 A C 2.143 179.729 177.584 0.002 0.000 1.181 251 A CA 1.950 54.015 52.037 0.047 0.000 0.623 251 A CB -0.766 18.317 19.000 0.138 0.000 0.818 251 A HN 0.670 nan 8.150 nan 0.000 0.443 252 M N -0.020 119.555 119.600 -0.042 0.000 2.202 252 M HA -0.041 4.437 4.480 -0.002 0.000 0.262 252 M C 1.806 178.000 176.300 -0.176 0.000 1.063 252 M CA 2.244 57.331 55.300 -0.354 0.000 1.097 252 M CB -0.576 31.622 32.600 -0.669 0.000 1.382 252 M HN 0.193 nan 8.290 nan 0.000 0.413 253 G N -0.416 108.346 108.800 -0.063 0.000 2.403 253 G HA2 0.046 4.005 3.960 -0.002 0.000 0.216 253 G HA3 0.046 4.005 3.960 -0.002 0.000 0.216 253 G C 1.527 176.420 174.900 -0.012 0.000 1.154 253 G CA 0.592 45.704 45.100 0.020 0.000 0.784 253 G HN 0.664 nan 8.290 nan 0.000 0.538 254 A N -0.058 122.726 122.820 -0.061 0.000 2.067 254 A HA 0.280 4.599 4.320 -0.002 0.000 0.217 254 A C 2.214 179.725 177.584 -0.121 0.000 1.156 254 A CA 0.742 52.711 52.037 -0.112 0.000 0.683 254 A CB -0.165 18.776 19.000 -0.099 0.000 0.808 254 A HN 0.286 nan 8.150 nan 0.000 0.455 255 L N -0.762 120.406 121.223 -0.092 0.000 2.023 255 L HA -0.111 4.227 4.340 -0.002 0.000 0.205 255 L C 2.741 179.558 176.870 -0.088 0.000 1.073 255 L CA 1.538 56.330 54.840 -0.080 0.000 0.745 255 L CB -1.448 40.565 42.059 -0.077 0.000 0.900 255 L HN 0.589 nan 8.230 nan 0.000 0.435 256 C N -0.352 118.906 119.300 -0.071 0.000 2.376 256 C HA -0.303 4.156 4.460 -0.002 0.000 0.275 256 C C 3.027 177.968 174.990 -0.081 0.000 1.200 256 C CA 1.274 60.283 59.018 -0.015 0.000 1.756 256 C CB -1.197 26.606 27.740 0.104 0.000 2.050 256 C HN 0.600 nan 8.230 nan 0.000 0.460 257 A N 0.317 122.946 122.820 -0.319 0.000 1.908 257 A HA 0.043 4.361 4.320 -0.002 0.000 0.218 257 A C 2.512 179.912 177.584 -0.308 0.000 1.181 257 A CA 2.745 54.397 52.037 -0.642 0.000 0.627 257 A CB -1.287 17.066 19.000 -1.079 0.000 0.818 257 A HN 0.999 nan 8.150 nan 0.000 0.445 258 A N -0.022 122.670 122.820 -0.214 0.000 1.858 258 A HA -0.229 4.090 4.320 -0.002 0.000 0.216 258 A C 1.841 179.371 177.584 -0.090 0.000 1.190 258 A CA 2.246 54.202 52.037 -0.135 0.000 0.617 258 A CB -0.929 18.008 19.000 -0.106 0.000 0.827 258 A HN 0.581 nan 8.150 nan 0.000 0.443 259 D N -0.457 119.901 120.400 -0.070 0.000 2.133 259 D HA -0.195 4.444 4.640 -0.002 0.000 0.195 259 D C 1.884 178.168 176.300 -0.028 0.000 0.997 259 D CA 1.841 55.819 54.000 -0.036 0.000 0.840 259 D CB -0.138 40.649 40.800 -0.021 0.000 0.947 259 D HN 0.652 nan 8.370 nan 0.000 0.452 260 E N -0.685 119.494 120.200 -0.036 0.000 2.152 260 E HA -0.081 4.268 4.350 -0.002 0.000 0.192 260 E C 1.622 178.209 176.600 -0.021 0.000 0.983 260 E CA 0.601 56.996 56.400 -0.008 0.000 0.818 260 E CB -0.098 29.628 29.700 0.043 0.000 0.758 260 E HN 0.516 nan 8.360 nan 0.000 0.467 261 M N 0.121 119.688 119.600 -0.054 0.000 2.581 261 M HA 0.152 4.631 4.480 -0.002 0.000 0.224 261 M C 0.869 177.149 176.300 -0.032 0.000 1.171 261 M CA 0.389 55.662 55.300 -0.044 0.000 0.993 261 M CB 0.123 32.682 32.600 -0.069 0.000 1.685 261 M HN 0.142 nan 8.290 nan 0.000 0.479 262 G N 1.872 110.657 108.800 -0.026 0.000 2.283 262 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.280 262 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.280 262 G C -0.259 174.628 174.900 -0.020 0.000 1.029 262 G CA -0.047 45.043 45.100 -0.017 0.000 0.840 262 G HN 0.355 nan 8.290 nan 0.000 0.505 263 L N -0.315 120.889 121.223 -0.032 0.000 2.379 263 L HA 0.693 5.032 4.340 -0.002 0.000 0.269 263 L C 0.708 177.564 176.870 -0.024 0.000 1.084 263 L CA -1.117 53.704 54.840 -0.032 0.000 0.802 263 L CB 1.313 43.342 42.059 -0.049 0.000 1.175 263 L HN 0.105 nan 8.230 nan 0.000 0.448 264 R N 1.460 121.952 120.500 -0.015 0.000 2.346 264 R HA 0.623 4.962 4.340 -0.002 0.000 0.311 264 R C -1.390 174.909 176.300 -0.002 0.000 0.983 264 R CA -0.608 55.489 56.100 -0.005 0.000 0.880 264 R CB 1.502 31.804 30.300 0.003 0.000 1.100 264 R HN 0.339 nan 8.270 nan 0.000 0.453 265 V N 6.353 126.269 119.914 0.004 0.000 2.487 265 V HA 0.346 4.465 4.120 -0.002 0.000 0.298 265 V C -1.563 174.548 176.094 0.027 0.000 1.028 265 V CA -1.223 61.084 62.300 0.012 0.000 0.860 265 V CB 2.247 34.074 31.823 0.005 0.000 0.991 265 V HN 0.673 nan 8.190 nan 0.000 0.427 266 P HA 0.080 nan 4.420 nan 0.000 0.264 266 P C 0.805 178.131 177.300 0.044 0.000 1.259 266 P CA 0.107 63.232 63.100 0.042 0.000 0.841 266 P CB 0.709 32.447 31.700 0.064 0.000 1.232 267 Q N 0.464 120.285 119.800 0.035 0.000 2.173 267 Q HA -0.190 4.148 4.340 -0.002 0.000 0.208 267 Q C 1.718 177.735 176.000 0.029 0.000 0.989 267 Q CA 2.030 57.852 55.803 0.032 0.000 0.872 267 Q CB -0.772 27.979 28.738 0.023 0.000 0.909 267 Q HN 0.303 nan 8.270 nan 0.000 0.420 268 D N -0.954 119.456 120.400 0.017 0.000 2.269 268 D HA 0.050 4.689 4.640 -0.002 0.000 0.220 268 D C 0.110 176.412 176.300 0.003 0.000 0.962 268 D CA 0.809 54.813 54.000 0.007 0.000 0.884 268 D CB 0.677 41.472 40.800 -0.008 0.000 1.023 268 D HN 0.141 nan 8.370 nan 0.000 0.484 269 V N -1.213 118.698 119.914 -0.006 0.000 2.925 269 V HA 0.612 4.730 4.120 -0.002 0.000 0.311 269 V C -0.149 175.937 176.094 -0.013 0.000 1.104 269 V CA -0.972 61.311 62.300 -0.028 0.000 0.954 269 V CB 2.141 33.923 31.823 -0.069 0.000 1.022 269 V HN -0.227 nan 8.190 nan 0.000 0.427 270 S N 2.917 118.592 115.700 -0.041 0.000 2.525 270 S HA 0.845 5.313 4.470 -0.002 0.000 0.290 270 S C -0.933 173.639 174.600 -0.047 0.000 1.152 270 S CA -0.453 57.724 58.200 -0.038 0.000 1.072 270 S CB 1.325 64.448 63.200 -0.129 0.000 1.027 270 S HN 0.703 nan 8.310 nan 0.000 0.500 271 L N 4.267 125.496 121.223 0.010 0.000 2.409 271 L HA 0.636 4.975 4.340 -0.002 0.000 0.272 271 L C -1.111 175.811 176.870 0.086 0.000 0.980 271 L CA -0.478 54.382 54.840 0.033 0.000 0.826 271 L CB 1.395 43.471 42.059 0.028 0.000 1.268 271 L HN 0.684 nan 8.230 nan 0.000 0.407 272 I N 3.552 124.208 120.570 0.144 0.000 2.465 272 I HA 0.670 4.838 4.170 -0.002 0.000 0.291 272 I C 0.201 176.488 176.117 0.283 0.000 1.014 272 I CA -0.237 61.172 61.300 0.182 0.000 1.093 272 I CB 1.890 39.993 38.000 0.172 0.000 1.267 272 I HN 0.717 nan 8.210 nan 0.000 0.431 273 G N 5.549 114.474 108.800 0.209 0.000 2.857 273 G HA2 0.409 4.368 3.960 -0.002 0.000 0.217 273 G HA3 0.409 4.368 3.960 -0.002 0.000 0.217 273 G C -2.028 173.086 174.900 0.357 0.000 1.357 273 G CA -0.173 45.063 45.100 0.227 0.000 1.033 273 G HN 0.502 nan 8.290 nan 0.000 0.571 274 Y N -0.716 119.668 120.300 0.140 0.000 2.376 274 Y HA 0.442 4.990 4.550 -0.002 0.000 0.321 274 Y C -0.487 175.455 175.900 0.070 0.000 1.189 274 Y CA -0.911 57.278 58.100 0.148 0.000 1.069 274 Y CB 1.801 40.398 38.460 0.227 0.000 1.292 274 Y HN 0.644 nan 8.280 nan 0.000 0.430 275 D N 1.612 122.262 120.400 0.416 0.000 2.663 275 D HA -0.156 4.483 4.640 -0.002 0.000 0.229 275 D C -0.552 175.764 176.300 0.027 0.000 0.497 275 D CA 1.024 55.177 54.000 0.254 0.000 0.890 275 D CB -0.833 40.090 40.800 0.206 0.000 1.523 275 D HN 0.486 nan 8.370 nan 0.000 0.688 276 N N 0.689 119.393 118.700 0.007 0.000 2.648 276 N HA -0.157 4.581 4.740 -0.002 0.000 0.265 276 N C -1.058 174.417 175.510 -0.059 0.000 1.100 276 N CA 0.670 53.698 53.050 -0.037 0.000 0.715 276 N CB -0.993 37.528 38.487 0.057 0.000 0.881 276 N HN 0.236 nan 8.380 nan 0.000 0.548 277 V N 2.886 122.756 119.914 -0.073 0.000 2.775 277 V HA 0.162 4.281 4.120 -0.002 0.000 0.299 277 V C 2.120 178.173 176.094 -0.068 0.000 1.062 277 V CA -0.217 62.049 62.300 -0.056 0.000 1.063 277 V CB 1.200 33.016 31.823 -0.011 0.000 0.994 277 V HN 0.555 nan 8.190 nan 0.000 0.483 278 R N 2.909 123.391 120.500 -0.029 0.000 2.208 278 R HA -0.222 4.117 4.340 -0.002 0.000 0.262 278 R C 1.185 177.493 176.300 0.013 0.000 1.166 278 R CA 2.319 58.419 56.100 -0.001 0.000 0.987 278 R CB -0.244 30.068 30.300 0.020 0.000 0.887 278 R HN 0.945 nan 8.270 nan 0.000 0.459 279 N N -1.542 117.164 118.700 0.009 0.000 2.282 279 N HA 0.145 4.884 4.740 -0.002 0.000 0.240 279 N C 0.946 176.343 175.510 -0.188 0.000 1.182 279 N CA 0.309 53.395 53.050 0.060 0.000 0.874 279 N CB 0.805 39.432 38.487 0.232 0.000 1.126 279 N HN -0.001 nan 8.380 nan 0.000 0.516 280 A N 1.889 124.379 122.820 -0.549 0.000 1.972 280 A HA -0.151 4.167 4.320 -0.002 0.000 0.219 280 A C 2.308 179.464 177.584 -0.713 0.000 1.169 280 A CA 0.704 51.950 52.037 -1.318 0.000 0.635 280 A CB -0.562 17.926 19.000 -0.854 0.000 0.810 280 A HN 0.256 nan 8.150 nan 0.000 0.446 281 R N -0.931 119.316 120.500 -0.423 0.000 2.139 281 R HA -0.182 4.157 4.340 -0.002 0.000 0.243 281 R C 0.605 176.665 176.300 -0.400 0.000 1.145 281 R CA 1.672 57.515 56.100 -0.428 0.000 0.976 281 R CB -0.429 29.519 30.300 -0.587 0.000 0.866 281 R HN 0.620 nan 8.270 nan 0.000 0.449 282 Y N -0.711 119.587 120.300 -0.003 0.000 2.470 282 Y HA 0.157 4.706 4.550 -0.002 0.000 0.284 282 Y C 0.259 176.322 175.900 0.271 0.000 1.188 282 Y CA -0.635 57.529 58.100 0.107 0.000 1.269 282 Y CB -0.055 38.458 38.460 0.090 0.000 1.094 282 Y HN -0.196 nan 8.280 nan 0.000 0.518 283 F N 0.237 120.247 119.950 0.100 0.000 2.480 283 F HA 0.220 4.746 4.527 -0.002 0.000 0.319 283 F C 0.976 176.813 175.800 0.062 0.000 1.230 283 F CA -0.631 57.413 58.000 0.072 0.000 1.285 283 F CB 0.366 39.392 39.000 0.043 0.000 1.208 283 F HN -0.330 nan 8.300 nan 0.000 0.579 284 T N 4.000 118.679 114.554 0.209 0.000 2.912 284 T HA 0.389 4.738 4.350 -0.002 0.000 0.326 284 T C -2.342 172.411 174.700 0.088 0.000 1.080 284 T CA -1.054 61.119 62.100 0.122 0.000 1.000 284 T CB 1.182 70.098 68.868 0.080 0.000 1.008 284 T HN 0.211 nan 8.240 nan 0.000 0.473 285 P HA 0.555 nan 4.420 nan 0.000 0.281 285 P C -0.756 176.624 177.300 0.133 0.000 1.281 285 P CA -0.808 62.352 63.100 0.099 0.000 0.811 285 P CB 0.510 32.252 31.700 0.070 0.000 1.154 286 A N 1.258 124.128 122.820 0.085 0.000 2.540 286 A HA 0.083 4.402 4.320 -0.002 0.000 0.264 286 A C 0.295 177.893 177.584 0.023 0.000 1.080 286 A CA -0.080 51.975 52.037 0.032 0.000 0.776 286 A CB -1.181 17.794 19.000 -0.041 0.000 1.011 286 A HN 0.538 nan 8.150 nan 0.000 0.514 287 L N 3.649 124.882 121.223 0.017 0.000 2.559 287 L HA 0.105 4.443 4.340 -0.002 0.000 0.274 287 L C 0.698 177.541 176.870 -0.045 0.000 1.205 287 L CA 1.188 56.035 54.840 0.011 0.000 0.907 287 L CB -0.043 41.990 42.059 -0.042 0.000 1.153 287 L HN 0.665 nan 8.230 nan 0.000 0.490 288 T N 4.801 119.347 114.554 -0.013 0.000 2.743 288 T HA 0.481 4.830 4.350 -0.002 0.000 0.293 288 T C 0.169 174.825 174.700 -0.074 0.000 0.945 288 T CA -0.072 61.990 62.100 -0.064 0.000 1.030 288 T CB 0.572 69.418 68.868 -0.038 0.000 0.912 288 T HN 0.829 nan 8.240 nan 0.000 0.483 289 T N 2.578 117.060 114.554 -0.120 0.000 2.731 289 T HA 0.577 4.926 4.350 -0.002 0.000 0.300 289 T C -1.369 173.227 174.700 -0.174 0.000 1.283 289 T CA -0.760 61.281 62.100 -0.098 0.000 1.005 289 T CB 0.846 69.691 68.868 -0.039 0.000 1.420 289 T HN 0.276 nan 8.240 nan 0.000 0.503 290 I N 3.394 123.815 120.570 -0.249 0.000 2.353 290 I HA 0.318 4.487 4.170 -0.002 0.000 0.293 290 I C 0.292 176.271 176.117 -0.231 0.000 0.992 290 I CA -0.536 60.536 61.300 -0.379 0.000 1.268 290 I CB 1.036 38.515 38.000 -0.868 0.000 1.387 290 I HN 0.671 nan 8.210 nan 0.000 0.478 291 H N 6.553 125.506 119.070 -0.196 0.000 2.467 291 H HA 0.339 4.894 4.556 -0.002 0.000 0.326 291 H C -0.967 174.350 175.328 -0.018 0.000 1.094 291 H CA -0.546 55.451 56.048 -0.086 0.000 1.253 291 H CB 1.618 31.334 29.762 -0.077 0.000 1.439 291 H HN 0.625 nan 8.280 nan 0.000 0.479 292 Q N 5.921 125.452 119.800 -0.448 0.000 2.256 292 Q HA 0.367 4.706 4.340 -0.002 0.000 0.257 292 Q C -2.609 173.034 176.000 -0.595 0.000 0.936 292 Q CA -2.038 53.623 55.803 -0.236 0.000 0.903 292 Q CB 1.693 30.426 28.738 -0.008 0.000 1.263 292 Q HN 0.434 nan 8.270 nan 0.000 0.440 293 P HA 0.111 nan 4.420 nan 0.000 0.266 293 P C -0.826 176.427 177.300 -0.079 0.000 1.586 293 P CA -0.142 62.979 63.100 0.035 0.000 1.088 293 P CB 0.520 32.316 31.700 0.159 0.000 1.584 294 K N 1.488 121.784 120.400 -0.173 0.000 2.062 294 K HA -0.126 4.193 4.320 -0.002 0.000 0.205 294 K C 0.594 177.127 176.600 -0.113 0.000 1.051 294 K CA 1.258 57.428 56.287 -0.196 0.000 0.941 294 K CB -0.595 31.722 32.500 -0.306 0.000 0.719 294 K HN 0.176 nan 8.250 nan 0.000 0.440 295 D N 2.057 122.419 120.400 -0.063 0.000 2.120 295 D HA -0.175 4.464 4.640 -0.002 0.000 0.191 295 D C 2.181 178.469 176.300 -0.020 0.000 0.994 295 D CA 2.492 56.471 54.000 -0.035 0.000 0.838 295 D CB -0.271 40.525 40.800 -0.007 0.000 0.976 295 D HN 0.242 nan 8.370 nan 0.000 0.447 296 S N 0.518 116.219 115.700 0.002 0.000 2.392 296 S HA -0.252 4.217 4.470 -0.002 0.000 0.232 296 S C 2.062 176.661 174.600 -0.002 0.000 1.041 296 S CA 0.832 59.039 58.200 0.012 0.000 1.026 296 S CB -0.806 62.412 63.200 0.030 0.000 0.845 296 S HN 0.283 nan 8.310 nan 0.000 0.465 297 L N 1.928 123.138 121.223 -0.021 0.000 1.989 297 L HA -0.064 4.275 4.340 -0.002 0.000 0.211 297 L C 2.647 179.499 176.870 -0.030 0.000 1.071 297 L CA 1.881 56.700 54.840 -0.034 0.000 0.749 297 L CB -1.144 40.877 42.059 -0.064 0.000 0.890 297 L HN 0.446 nan 8.230 nan 0.000 0.431 298 G N -1.295 107.481 108.800 -0.039 0.000 2.433 298 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.216 298 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.216 298 G C 1.409 176.320 174.900 0.019 0.000 1.186 298 G CA 0.790 45.874 45.100 -0.027 0.000 0.779 298 G HN 0.537 nan 8.290 nan 0.000 0.543 299 E N -0.122 120.091 120.200 0.020 0.000 2.070 299 E HA -0.173 4.176 4.350 -0.002 0.000 0.197 299 E C 2.499 179.143 176.600 0.073 0.000 1.004 299 E CA 1.677 58.115 56.400 0.064 0.000 0.805 299 E CB -0.246 29.478 29.700 0.040 0.000 0.744 299 E HN 0.367 nan 8.360 nan 0.000 0.451 300 T N 0.387 114.960 114.554 0.031 0.000 2.833 300 T HA -0.084 4.265 4.350 -0.002 0.000 0.269 300 T C 1.710 176.410 174.700 0.001 0.000 1.054 300 T CA 1.114 63.221 62.100 0.010 0.000 1.135 300 T CB -0.163 68.704 68.868 -0.002 0.000 0.869 300 T HN 0.341 nan 8.240 nan 0.000 0.466 301 A N 1.017 123.844 122.820 0.013 0.000 1.872 301 A HA 0.059 4.378 4.320 -0.002 0.000 0.214 301 A C 1.946 179.547 177.584 0.029 0.000 1.187 301 A CA 0.982 53.019 52.037 -0.001 0.000 0.614 301 A CB -0.931 18.062 19.000 -0.010 0.000 0.826 301 A HN 0.474 nan 8.150 nan 0.000 0.442 302 F N 1.395 121.293 119.950 -0.086 0.000 2.333 302 F HA -0.142 4.383 4.527 -0.003 0.000 0.300 302 F C 1.832 177.560 175.800 -0.119 0.000 1.083 302 F CA 1.528 59.464 58.000 -0.107 0.000 1.395 302 F CB -0.181 38.761 39.000 -0.098 0.000 1.056 302 F HN 0.186 nan 8.300 nan 0.000 0.529 303 N N 0.224 118.869 118.700 -0.091 0.000 2.132 303 N HA -0.104 4.635 4.740 -0.002 0.000 0.187 303 N C 1.984 177.372 175.510 -0.203 0.000 1.038 303 N CA 1.781 54.718 53.050 -0.189 0.000 0.846 303 N CB -0.551 37.896 38.487 -0.066 0.000 1.012 303 N HN 0.293 nan 8.380 nan 0.000 0.429 304 M N 0.190 119.713 119.600 -0.127 0.000 2.106 304 M HA -0.181 4.297 4.480 -0.002 0.000 0.259 304 M C 1.981 178.191 176.300 -0.149 0.000 1.068 304 M CA 1.235 56.468 55.300 -0.113 0.000 1.100 304 M CB -0.316 32.235 32.600 -0.081 0.000 1.351 304 M HN 0.092 nan 8.290 nan 0.000 0.404 305 L N 0.127 121.239 121.223 -0.184 0.000 2.046 305 L HA -0.170 4.168 4.340 -0.002 0.000 0.208 305 L C 2.163 178.861 176.870 -0.288 0.000 1.077 305 L CA 1.510 56.229 54.840 -0.202 0.000 0.747 305 L CB -0.534 41.419 42.059 -0.177 0.000 0.896 305 L HN 0.164 nan 8.230 nan 0.000 0.432 306 L N -0.248 120.694 121.223 -0.469 0.000 2.046 306 L HA -0.236 4.103 4.340 -0.002 0.000 0.208 306 L C 2.207 178.914 176.870 -0.272 0.000 1.077 306 L CA 2.095 56.635 54.840 -0.501 0.000 0.747 306 L CB -0.987 40.651 42.059 -0.701 0.000 0.896 306 L HN 0.496 nan 8.230 nan 0.000 0.432 307 D N -0.826 119.444 120.400 -0.216 0.000 2.103 307 D HA -0.249 4.390 4.640 -0.002 0.000 0.190 307 D C 2.293 178.533 176.300 -0.101 0.000 0.997 307 D CA 1.625 55.545 54.000 -0.133 0.000 0.833 307 D CB -0.062 40.675 40.800 -0.106 0.000 0.961 307 D HN 0.123 nan 8.370 nan 0.000 0.447 308 R N -0.163 120.280 120.500 -0.095 0.000 2.112 308 R HA -0.158 4.181 4.340 -0.002 0.000 0.242 308 R C 2.606 178.874 176.300 -0.053 0.000 1.137 308 R CA 1.453 57.517 56.100 -0.059 0.000 0.944 308 R CB -0.710 29.559 30.300 -0.051 0.000 0.857 308 R HN 0.403 nan 8.270 nan 0.000 0.435 309 I N -0.126 120.398 120.570 -0.077 0.000 2.032 309 I HA -0.338 3.830 4.170 -0.002 0.000 0.231 309 I C 2.636 178.724 176.117 -0.048 0.000 1.035 309 I CA 1.799 63.068 61.300 -0.052 0.000 1.312 309 I CB -0.784 37.173 38.000 -0.072 0.000 1.041 309 I HN 0.117 nan 8.210 nan 0.000 0.390 310 V N 1.562 121.432 119.914 -0.073 0.000 2.214 310 V HA -0.259 3.860 4.120 -0.002 0.000 0.245 310 V C 1.557 177.624 176.094 -0.044 0.000 1.047 310 V CA 2.280 64.544 62.300 -0.059 0.000 0.998 310 V CB -0.872 30.911 31.823 -0.067 0.000 0.633 310 V HN 0.483 nan 8.190 nan 0.000 0.446 311 N N 0.708 119.378 118.700 -0.049 0.000 2.523 311 N HA 0.033 4.772 4.740 -0.002 0.000 0.208 311 N C 0.582 176.078 175.510 -0.023 0.000 1.313 311 N CA 0.350 53.380 53.050 -0.033 0.000 0.853 311 N CB -0.975 37.490 38.487 -0.036 0.000 1.090 311 N HN 0.646 nan 8.380 nan 0.000 0.463 312 K N 0.257 120.645 120.400 -0.019 0.000 3.273 312 K HA -0.297 4.022 4.320 -0.002 0.000 0.262 312 K C 0.351 176.950 176.600 -0.002 0.000 0.850 312 K CA 0.397 56.681 56.287 -0.005 0.000 0.626 312 K CB -0.896 31.607 32.500 0.005 0.000 1.488 312 K HN 0.466 nan 8.250 nan 0.000 0.469 313 R N 0.874 121.368 120.500 -0.011 0.000 2.756 313 R HA -0.071 4.268 4.340 -0.002 0.000 0.264 313 R C 0.781 177.085 176.300 0.007 0.000 1.026 313 R CA 0.497 56.593 56.100 -0.006 0.000 1.121 313 R CB 0.555 30.846 30.300 -0.016 0.000 0.999 313 R HN 0.137 nan 8.270 nan 0.000 0.449 314 E N 1.780 121.988 120.200 0.013 0.000 2.367 314 E HA 0.011 4.360 4.350 -0.002 0.000 0.204 314 E C -0.443 176.176 176.600 0.030 0.000 0.840 314 E CA 0.342 56.758 56.400 0.027 0.000 1.051 314 E CB 0.439 30.155 29.700 0.028 0.000 1.051 314 E HN 0.638 nan 8.360 nan 0.000 0.509 315 E N 3.736 123.948 120.200 0.020 0.000 2.290 315 E HA 0.125 4.474 4.350 -0.002 0.000 0.277 315 E C -2.322 174.285 176.600 0.012 0.000 1.035 315 E CA -1.946 54.465 56.400 0.019 0.000 0.873 315 E CB 0.230 29.938 29.700 0.013 0.000 1.029 315 E HN 0.001 nan 8.360 nan 0.000 0.419 316 P HA -0.117 nan 4.420 nan 0.000 0.267 316 P C -0.719 176.577 177.300 -0.007 0.000 1.201 316 P CA 0.029 63.131 63.100 0.003 0.000 0.775 316 P CB 0.770 32.473 31.700 0.004 0.000 0.854 317 Q N 0.726 120.516 119.800 -0.018 0.000 2.668 317 Q HA 0.660 4.998 4.340 -0.002 0.000 0.298 317 Q C -1.332 174.655 176.000 -0.022 0.000 1.071 317 Q CA -0.777 55.015 55.803 -0.019 0.000 0.789 317 Q CB 1.913 30.636 28.738 -0.026 0.000 1.497 317 Q HN 0.580 nan 8.270 nan 0.000 0.460 318 S N 0.853 116.542 115.700 -0.019 0.000 2.584 318 S HA 0.545 5.014 4.470 -0.002 0.000 0.280 318 S C -1.607 172.984 174.600 -0.016 0.000 1.162 318 S CA -0.710 57.480 58.200 -0.017 0.000 0.951 318 S CB 0.445 63.643 63.200 -0.004 0.000 1.108 318 S HN 0.554 nan 8.310 nan 0.000 0.464 319 I N 3.009 123.566 120.570 -0.023 0.000 2.447 319 I HA 0.418 4.587 4.170 -0.002 0.000 0.287 319 I C 0.175 176.272 176.117 -0.033 0.000 1.023 319 I CA -0.673 60.615 61.300 -0.020 0.000 1.083 319 I CB 2.013 40.002 38.000 -0.019 0.000 1.245 319 I HN 0.670 nan 8.210 nan 0.000 0.434 320 E N 3.828 124.004 120.200 -0.040 0.000 2.390 320 E HA 0.417 4.766 4.350 -0.002 0.000 0.261 320 E C -0.962 175.553 176.600 -0.142 0.000 1.076 320 E CA -0.221 56.112 56.400 -0.111 0.000 0.905 320 E CB 2.518 32.137 29.700 -0.135 0.000 0.984 320 E HN 0.298 nan 8.360 nan 0.000 0.427 321 V N 2.739 122.507 119.914 -0.244 0.000 3.078 321 V HA 0.289 4.408 4.120 -0.002 0.000 0.311 321 V C -1.460 174.434 176.094 -0.335 0.000 1.138 321 V CA -0.616 61.586 62.300 -0.162 0.000 1.007 321 V CB 2.112 33.905 31.823 -0.048 0.000 1.045 321 V HN 0.670 nan 8.190 nan 0.000 0.432 322 H N 4.730 123.843 119.070 0.071 0.000 2.529 322 H HA 0.513 5.068 4.556 -0.002 0.000 0.348 322 H C -2.543 172.847 175.328 0.104 0.000 1.079 322 H CA -1.517 54.581 56.048 0.083 0.000 1.198 322 H CB 2.247 32.046 29.762 0.063 0.000 1.521 322 H HN 0.542 nan 8.280 nan 0.000 0.514 323 P HA 0.302 nan 4.420 nan 0.000 0.278 323 P C -0.512 176.868 177.300 0.132 0.000 1.266 323 P CA -0.635 62.573 63.100 0.180 0.000 0.807 323 P CB 1.643 33.445 31.700 0.170 0.000 1.094 324 R N -0.031 120.514 120.500 0.076 0.000 2.634 324 R HA 0.496 4.835 4.340 -0.002 0.000 0.263 324 R C -1.073 175.190 176.300 -0.061 0.000 1.060 324 R CA -1.072 55.032 56.100 0.007 0.000 0.898 324 R CB 0.643 30.943 30.300 0.000 0.000 1.253 324 R HN 0.300 nan 8.270 nan 0.000 0.461 325 L N 3.512 124.674 121.223 -0.101 0.000 2.416 325 L HA 0.376 4.714 4.340 -0.002 0.000 0.272 325 L C -0.795 175.976 176.870 -0.164 0.000 1.161 325 L CA -0.069 54.666 54.840 -0.175 0.000 0.845 325 L CB 0.702 42.632 42.059 -0.215 0.000 1.119 325 L HN 0.708 nan 8.230 nan 0.000 0.464 326 I N 5.000 125.456 120.570 -0.190 0.000 2.466 326 I HA 0.268 4.437 4.170 -0.002 0.000 0.279 326 I C -0.020 175.985 176.117 -0.185 0.000 1.033 326 I CA -0.462 60.743 61.300 -0.157 0.000 1.123 326 I CB 1.562 39.491 38.000 -0.119 0.000 1.237 326 I HN 0.624 nan 8.210 nan 0.000 0.460 327 E N 5.646 125.750 120.200 -0.160 0.000 2.217 327 E HA 0.247 4.596 4.350 -0.002 0.000 0.279 327 E C 0.163 176.722 176.600 -0.069 0.000 1.068 327 E CA 0.164 56.487 56.400 -0.128 0.000 0.882 327 E CB 1.570 31.248 29.700 -0.037 0.000 1.039 327 E HN 0.493 nan 8.360 nan 0.000 0.418 328 R N 1.838 122.306 120.500 -0.053 0.000 2.721 328 R HA 0.397 4.736 4.340 -0.002 0.000 0.104 328 R C 0.745 177.054 176.300 0.015 0.000 1.052 328 R CA -0.449 55.633 56.100 -0.031 0.000 0.852 328 R CB 0.579 30.841 30.300 -0.062 0.000 0.799 328 R HN 0.312 nan 8.270 nan 0.000 0.373 329 R N 0.108 120.623 120.500 0.024 0.000 2.549 329 R HA 0.171 4.510 4.340 -0.002 0.000 0.344 329 R C 0.881 177.218 176.300 0.062 0.000 0.979 329 R CA 0.301 56.428 56.100 0.045 0.000 1.140 329 R CB 1.198 31.520 30.300 0.036 0.000 1.377 329 R HN 0.369 nan 8.270 nan 0.000 0.541 330 S N -0.336 115.405 115.700 0.068 0.000 2.593 330 S HA 0.168 4.636 4.470 -0.002 0.000 0.217 330 S C 0.716 175.370 174.600 0.090 0.000 0.966 330 S CA -0.249 57.996 58.200 0.075 0.000 0.914 330 S CB 0.151 63.398 63.200 0.078 0.000 0.776 330 S HN -0.045 nan 8.310 nan 0.000 0.523 331 V N 0.627 120.615 119.914 0.123 0.000 3.001 331 V HA 0.912 5.031 4.120 -0.002 0.000 0.314 331 V C -0.200 175.987 176.094 0.155 0.000 1.099 331 V CA -0.530 61.865 62.300 0.159 0.000 0.989 331 V CB 1.657 33.647 31.823 0.279 0.000 1.040 331 V HN 0.491 nan 8.190 nan 0.000 0.434 332 A N 0.905 123.834 122.820 0.182 0.000 2.572 332 A HA 0.692 5.011 4.320 -0.002 0.000 0.295 332 A C -1.229 176.455 177.584 0.167 0.000 1.072 332 A CA -0.703 51.419 52.037 0.142 0.000 0.691 332 A CB 1.238 20.303 19.000 0.107 0.000 1.291 332 A HN 0.744 nan 8.150 nan 0.000 0.404 333 D N 1.162 121.585 120.400 0.038 0.000 2.533 333 D HA 0.332 4.971 4.640 -0.002 0.000 0.236 333 D C 0.829 177.006 176.300 -0.204 0.000 1.137 333 D CA 1.459 55.419 54.000 -0.066 0.000 0.867 333 D CB 0.909 41.677 40.800 -0.054 0.000 1.170 333 D HN 0.749 nan 8.370 nan 0.000 0.474 334 G N 1.889 110.360 108.800 -0.548 0.000 2.522 334 G HA2 0.317 4.276 3.960 -0.002 0.000 0.304 334 G HA3 0.317 4.276 3.960 -0.002 0.000 0.304 334 G C -1.488 173.247 174.900 -0.274 0.000 1.210 334 G CA -0.950 43.710 45.100 -0.734 0.000 0.960 334 G HN 0.230 nan 8.290 nan 0.000 0.497 335 P HA -0.096 nan 4.420 nan 0.000 0.218 335 P C 0.737 177.740 177.300 -0.494 0.000 1.146 335 P CA 1.201 64.081 63.100 -0.366 0.000 0.813 335 P CB 0.028 31.417 31.700 -0.519 0.000 0.778 336 F N -1.463 118.390 119.950 -0.162 0.000 2.693 336 F HA 0.329 4.855 4.527 -0.002 0.000 0.303 336 F C 2.359 178.175 175.800 0.027 0.000 1.097 336 F CA -0.552 57.376 58.000 -0.120 0.000 1.330 336 F CB -0.634 38.283 39.000 -0.138 0.000 1.067 336 F HN -0.248 nan 8.300 nan 0.000 0.565 337 R N 1.068 121.646 120.500 0.130 0.000 2.136 337 R HA -0.206 4.133 4.340 -0.002 0.000 0.242 337 R C 1.282 177.656 176.300 0.123 0.000 1.131 337 R CA 2.337 58.484 56.100 0.079 0.000 0.937 337 R CB -0.472 29.829 30.300 0.003 0.000 0.863 337 R HN 0.227 nan 8.270 nan 0.000 0.435 338 D N -0.714 119.781 120.400 0.159 0.000 2.310 338 D HA -0.137 4.502 4.640 -0.002 0.000 0.212 338 D C 0.292 176.617 176.300 0.041 0.000 0.965 338 D CA 0.957 55.000 54.000 0.072 0.000 0.879 338 D CB -0.053 40.738 40.800 -0.014 0.000 0.921 338 D HN 0.301 nan 8.370 nan 0.000 0.510 339 Y N 0.954 121.275 120.300 0.036 0.000 2.933 339 Y HA 0.316 4.865 4.550 -0.002 0.000 0.380 339 Y C 0.736 176.667 175.900 0.053 0.000 1.056 339 Y CA -0.173 57.960 58.100 0.055 0.000 1.704 339 Y CB -0.269 38.257 38.460 0.110 0.000 1.558 339 Y HN -0.283 nan 8.280 nan 0.000 0.501 340 R N 0.000 120.576 120.500 0.127 0.000 2.786 340 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 340 R CA 0.000 56.148 56.100 0.080 0.000 0.921 340 R CB 0.000 30.336 30.300 0.060 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535