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 1bqd_1_B DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNASWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN ATGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSXNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VXAVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.175 176.300 -0.208 0.000 1.140 5 M CA 0.000 55.079 55.300 -0.368 0.000 0.988 5 M CB 0.000 32.264 32.600 -0.560 0.000 1.302 6 F N 0.873 120.821 119.950 -0.003 0.000 2.653 6 F HA 0.325 4.863 4.527 0.020 0.000 0.304 6 F C 1.581 177.379 175.800 -0.003 0.000 1.092 6 F CA -0.053 57.945 58.000 -0.003 0.000 1.279 6 F CB -0.421 38.577 39.000 -0.003 0.000 1.044 6 F HN 0.033 nan 8.300 nan 0.000 0.564 7 E N 0.519 120.786 120.200 0.112 0.000 2.085 7 E HA -0.185 4.178 4.350 0.020 0.000 0.194 7 E C 1.412 178.048 176.600 0.061 0.000 0.994 7 E CA 1.245 57.685 56.400 0.068 0.000 0.801 7 E CB -0.250 29.463 29.700 0.023 0.000 0.743 7 E HN 0.307 nan 8.360 nan 0.000 0.453 8 N N 0.201 118.936 118.700 0.059 0.000 2.251 8 N HA 0.127 4.879 4.740 0.020 0.000 0.217 8 N C -0.587 174.952 175.510 0.048 0.000 1.124 8 N CA -0.144 52.932 53.050 0.043 0.000 0.843 8 N CB 0.390 38.895 38.487 0.029 0.000 1.024 8 N HN 0.101 nan 8.380 nan 0.000 0.501 9 I N 1.950 122.560 120.570 0.068 0.000 2.517 9 I HA -0.037 4.145 4.170 0.020 0.000 0.285 9 I C 0.523 176.655 176.117 0.025 0.000 1.106 9 I CA 0.095 61.425 61.300 0.051 0.000 1.402 9 I CB 0.851 38.885 38.000 0.058 0.000 1.399 9 I HN 0.018 nan 8.210 nan 0.000 0.535 10 T N 4.526 119.088 114.554 0.013 0.000 2.897 10 T HA 0.506 4.869 4.350 0.020 0.000 0.294 10 T C 0.295 174.992 174.700 -0.005 0.000 1.004 10 T CA -0.996 61.106 62.100 0.005 0.000 1.106 10 T CB 1.280 70.150 68.868 0.002 0.000 0.949 10 T HN 0.656 nan 8.240 nan 0.000 0.520 11 A N 2.257 125.073 122.820 -0.006 0.000 2.511 11 A HA 0.555 4.887 4.320 0.020 0.000 0.242 11 A C 0.917 178.491 177.584 -0.017 0.000 1.069 11 A CA -0.474 51.555 52.037 -0.013 0.000 0.763 11 A CB -0.582 18.412 19.000 -0.010 0.000 1.001 11 A HN 1.298 nan 8.150 nan 0.000 0.498 12 A N 4.450 127.256 122.820 -0.024 0.000 2.462 12 A HA 0.539 4.872 4.320 0.020 0.000 0.243 12 A C -1.144 176.425 177.584 -0.024 0.000 1.076 12 A CA -0.877 51.144 52.037 -0.027 0.000 0.773 12 A CB -0.689 18.290 19.000 -0.034 0.000 1.010 12 A HN 0.818 nan 8.150 nan 0.000 0.493 13 P HA 0.429 nan 4.420 nan 0.000 0.274 13 P C 0.080 177.366 177.300 -0.023 0.000 1.264 13 P CA 0.018 63.105 63.100 -0.021 0.000 0.795 13 P CB 0.348 32.035 31.700 -0.022 0.000 1.064 14 A N -0.361 122.448 122.820 -0.018 0.000 2.246 14 A HA 0.365 4.697 4.320 0.020 0.000 0.291 14 A C -0.068 177.501 177.584 -0.025 0.000 1.103 14 A CA -0.226 51.801 52.037 -0.017 0.000 0.844 14 A CB -0.040 18.956 19.000 -0.006 0.000 1.136 14 A HN 0.556 nan 8.150 nan 0.000 0.500 15 D N -0.169 120.218 120.400 -0.022 0.000 2.412 15 D HA 0.341 4.993 4.640 0.020 0.000 0.276 15 D C -1.961 174.332 176.300 -0.012 0.000 1.196 15 D CA -1.450 52.532 54.000 -0.031 0.000 0.905 15 D CB 0.989 41.765 40.800 -0.039 0.000 1.081 15 D HN 0.044 nan 8.370 nan 0.000 0.502 16 P HA -0.255 nan 4.420 nan 0.000 0.226 16 P C 1.795 179.109 177.300 0.023 0.000 1.154 16 P CA 1.294 64.403 63.100 0.015 0.000 0.901 16 P CB -0.014 31.695 31.700 0.015 0.000 0.788 17 I N -3.582 116.994 120.570 0.008 0.000 2.151 17 I HA -0.247 3.935 4.170 0.020 0.000 0.243 17 I C 1.962 178.091 176.117 0.019 0.000 1.080 17 I CA 1.988 63.296 61.300 0.013 0.000 1.339 17 I CB -1.049 36.951 38.000 0.000 0.000 1.039 17 I HN -0.188 nan 8.210 nan 0.000 0.409 18 L N 1.586 122.816 121.223 0.012 0.000 2.217 18 L HA 0.082 4.435 4.340 0.020 0.000 0.211 18 L C 2.542 179.428 176.870 0.027 0.000 1.107 18 L CA 1.813 56.662 54.840 0.014 0.000 0.783 18 L CB -1.073 40.988 42.059 0.003 0.000 0.919 18 L HN 0.453 nan 8.230 nan 0.000 0.442 19 G N -1.351 107.468 108.800 0.032 0.000 2.408 19 G HA2 -0.133 3.839 3.960 0.020 0.000 0.215 19 G HA3 -0.133 3.839 3.960 0.020 0.000 0.215 19 G C 1.608 176.556 174.900 0.079 0.000 1.156 19 G CA 0.105 45.232 45.100 0.045 0.000 0.793 19 G HN 0.225 nan 8.290 nan 0.000 0.535 20 L N 0.568 121.845 121.223 0.091 0.000 2.027 20 L HA -0.038 4.315 4.340 0.020 0.000 0.206 20 L C 3.321 180.277 176.870 0.143 0.000 1.074 20 L CA 1.477 56.409 54.840 0.153 0.000 0.745 20 L CB -0.490 41.651 42.059 0.137 0.000 0.898 20 L HN 0.336 nan 8.230 nan 0.000 0.433 21 A N -0.315 122.554 122.820 0.082 0.000 1.865 21 A HA -0.289 4.044 4.320 0.020 0.000 0.217 21 A C 1.950 179.591 177.584 0.096 0.000 1.191 21 A CA 2.123 54.208 52.037 0.081 0.000 0.623 21 A CB -0.758 18.268 19.000 0.044 0.000 0.826 21 A HN 0.457 nan 8.150 nan 0.000 0.444 22 D N -0.438 120.001 120.400 0.065 0.000 2.149 22 D HA -0.135 4.518 4.640 0.020 0.000 0.198 22 D C 1.942 178.271 176.300 0.048 0.000 0.990 22 D CA 1.155 55.181 54.000 0.043 0.000 0.839 22 D CB -0.155 40.665 40.800 0.033 0.000 0.948 22 D HN 0.426 nan 8.370 nan 0.000 0.460 23 L N -0.015 121.267 121.223 0.099 0.000 2.056 23 L HA -0.164 4.188 4.340 0.020 0.000 0.207 23 L C 2.382 179.314 176.870 0.103 0.000 1.078 23 L CA 0.626 55.552 54.840 0.143 0.000 0.749 23 L CB -0.219 41.992 42.059 0.254 0.000 0.901 23 L HN -0.024 nan 8.230 nan 0.000 0.433 24 F N 1.055 120.899 119.950 -0.176 0.000 2.069 24 F HA -0.280 4.259 4.527 0.020 0.000 0.298 24 F C 2.801 178.437 175.800 -0.273 0.000 1.113 24 F CA 2.035 59.711 58.000 -0.540 0.000 1.214 24 F CB -0.468 38.153 39.000 -0.633 0.000 0.978 24 F HN -0.022 nan 8.300 nan 0.000 0.474 25 R N 0.883 121.211 120.500 -0.287 0.000 2.094 25 R HA -0.160 4.192 4.340 0.020 0.000 0.239 25 R C 1.996 178.134 176.300 -0.271 0.000 1.137 25 R CA 1.707 57.618 56.100 -0.315 0.000 0.943 25 R CB -1.017 29.216 30.300 -0.113 0.000 0.850 25 R HN 0.290 nan 8.270 nan 0.000 0.433 26 A N 0.908 123.640 122.820 -0.147 0.000 2.276 26 A HA -0.070 4.262 4.320 0.020 0.000 0.205 26 A C 0.040 177.566 177.584 -0.096 0.000 1.234 26 A CA 0.591 52.572 52.037 -0.094 0.000 0.797 26 A CB -0.472 18.506 19.000 -0.035 0.000 0.769 26 A HN 0.443 nan 8.150 nan 0.000 0.491 27 D N 0.740 121.034 120.400 -0.177 0.000 2.359 27 D HA 0.121 4.773 4.640 0.020 0.000 0.230 27 D C 0.722 176.940 176.300 -0.136 0.000 1.118 27 D CA -0.245 53.682 54.000 -0.121 0.000 0.844 27 D CB 0.685 41.421 40.800 -0.106 0.000 1.059 27 D HN 0.512 nan 8.370 nan 0.000 0.493 28 E N 2.531 122.688 120.200 -0.071 0.000 2.515 28 E HA -0.082 4.281 4.350 0.020 0.000 0.201 28 E C 0.382 176.955 176.600 -0.045 0.000 1.071 28 E CA 0.089 56.452 56.400 -0.061 0.000 0.880 28 E CB 0.259 29.936 29.700 -0.038 0.000 0.828 28 E HN 0.199 nan 8.360 nan 0.000 0.540 29 R N 1.621 122.104 120.500 -0.029 0.000 2.734 29 R HA 0.028 4.381 4.340 0.020 0.000 0.266 29 R C -1.423 174.875 176.300 -0.004 0.000 1.044 29 R CA -0.724 55.378 56.100 0.003 0.000 1.128 29 R CB 0.066 30.396 30.300 0.050 0.000 1.010 29 R HN -0.049 nan 8.270 nan 0.000 0.461 30 P HA 0.059 nan 4.420 nan 0.000 0.214 30 P C 0.573 177.902 177.300 0.048 0.000 1.163 30 P CA 0.814 63.927 63.100 0.020 0.000 0.881 30 P CB 0.111 31.825 31.700 0.022 0.000 0.775 31 G N 0.933 109.777 108.800 0.073 0.000 3.234 31 G HA2 -0.027 3.945 3.960 0.020 0.000 0.221 31 G HA3 -0.027 3.945 3.960 0.020 0.000 0.221 31 G C 0.090 175.080 174.900 0.150 0.000 1.229 31 G CA -0.310 44.850 45.100 0.099 0.000 0.909 31 G HN 0.345 nan 8.290 nan 0.000 0.510 32 K N 0.034 120.541 120.400 0.178 0.000 2.518 32 K HA 0.311 4.643 4.320 0.020 0.000 0.276 32 K C -0.512 176.292 176.600 0.339 0.000 0.974 32 K CA 0.400 56.883 56.287 0.326 0.000 0.986 32 K CB 0.885 33.579 32.500 0.323 0.000 0.901 32 K HN 0.081 nan 8.250 nan 0.000 0.497 33 I N 1.390 122.161 120.570 0.335 0.000 2.548 33 I HA 0.117 4.300 4.170 0.020 0.000 0.287 33 I C -1.085 174.970 176.117 -0.103 0.000 1.103 33 I CA -0.958 60.400 61.300 0.096 0.000 1.049 33 I CB 2.002 40.046 38.000 0.074 0.000 1.232 33 I HN 0.632 nan 8.210 nan 0.000 0.429 34 N N 6.870 125.294 118.700 -0.461 0.000 2.501 34 N HA 0.417 5.169 4.740 0.020 0.000 0.245 34 N C -0.091 175.244 175.510 -0.293 0.000 0.974 34 N CA -0.318 52.364 53.050 -0.614 0.000 0.941 34 N CB 1.170 38.892 38.487 -1.274 0.000 1.122 34 N HN 0.627 nan 8.380 nan 0.000 0.507 35 L N 1.702 122.839 121.223 -0.144 0.000 2.667 35 L HA 0.345 4.697 4.340 0.020 0.000 0.232 35 L C 1.699 178.539 176.870 -0.049 0.000 1.138 35 L CA -0.069 54.709 54.840 -0.102 0.000 0.921 35 L CB 0.472 42.481 42.059 -0.084 0.000 1.180 35 L HN 0.536 nan 8.230 nan 0.000 0.487 36 G N 0.768 109.532 108.800 -0.061 0.000 3.141 36 G HA2 0.122 4.094 3.960 0.020 0.000 0.218 36 G HA3 0.122 4.094 3.960 0.020 0.000 0.218 36 G C 0.923 175.813 174.900 -0.016 0.000 1.170 36 G CA -0.314 44.776 45.100 -0.016 0.000 0.769 36 G HN 0.248 nan 8.290 nan 0.000 0.546 37 I N -1.805 118.739 120.570 -0.043 0.000 2.882 37 I HA 0.499 4.681 4.170 0.020 0.000 0.286 37 I C 0.893 177.071 176.117 0.101 0.000 1.139 37 I CA 0.128 61.412 61.300 -0.026 0.000 1.379 37 I CB 1.296 39.239 38.000 -0.094 0.000 1.410 37 I HN -0.055 nan 8.210 nan 0.000 0.594 38 G N 4.507 113.365 108.800 0.096 0.000 3.453 38 G HA2 0.429 4.401 3.960 0.020 0.000 0.263 38 G HA3 0.429 4.401 3.960 0.020 0.000 0.263 38 G C 0.216 175.215 174.900 0.164 0.000 1.060 38 G CA 0.374 45.625 45.100 0.252 0.000 0.793 38 G HN 0.759 nan 8.290 nan 0.000 0.532 39 V N -3.266 116.641 119.914 -0.012 0.000 3.126 39 V HA 0.744 4.876 4.120 0.020 0.000 0.314 39 V C -0.522 175.564 176.094 -0.013 0.000 1.138 39 V CA -2.056 60.180 62.300 -0.105 0.000 1.034 39 V CB 1.605 33.113 31.823 -0.524 0.000 1.075 39 V HN 0.125 nan 8.190 nan 0.000 0.442 40 Y N 1.571 121.901 120.300 0.049 0.000 2.397 40 Y HA 0.590 5.152 4.550 0.020 0.000 0.335 40 Y C 0.231 176.162 175.900 0.051 0.000 1.213 40 Y CA 0.297 58.443 58.100 0.076 0.000 1.391 40 Y CB 0.766 39.360 38.460 0.224 0.000 1.293 40 Y HN 0.811 nan 8.280 nan 0.000 0.557 41 K N 4.048 123.934 120.400 -0.857 0.000 2.469 41 K HA 0.212 4.544 4.320 0.020 0.000 0.254 41 K C -1.416 174.723 176.600 -0.767 0.000 0.939 41 K CA -1.030 54.940 56.287 -0.528 0.000 0.812 41 K CB 1.588 33.902 32.500 -0.309 0.000 1.301 41 K HN 0.803 nan 8.250 nan 0.000 0.433 42 D N 0.497 120.746 120.400 -0.251 0.000 2.466 42 D HA -0.039 4.614 4.640 0.020 0.000 0.262 42 D C 0.985 177.234 176.300 -0.085 0.000 1.177 42 D CA -0.315 53.631 54.000 -0.090 0.000 1.035 42 D CB 0.532 41.405 40.800 0.123 0.000 1.105 42 D HN 0.581 nan 8.370 nan 0.000 0.551 43 E N -0.555 119.631 120.200 -0.023 0.000 2.333 43 E HA -0.246 4.116 4.350 0.020 0.000 0.200 43 E C 1.066 177.654 176.600 -0.020 0.000 1.010 43 E CA 1.849 58.235 56.400 -0.023 0.000 0.841 43 E CB -0.750 28.951 29.700 0.002 0.000 0.757 43 E HN 0.595 nan 8.360 nan 0.000 0.508 44 T N -3.681 110.866 114.554 -0.011 0.000 3.086 44 T HA 0.391 4.753 4.350 0.020 0.000 0.250 44 T C 1.332 176.024 174.700 -0.013 0.000 1.074 44 T CA 0.503 62.601 62.100 -0.004 0.000 0.988 44 T CB 0.161 69.035 68.868 0.011 0.000 0.988 44 T HN 0.372 nan 8.240 nan 0.000 0.530 45 G N 2.095 110.872 108.800 -0.038 0.000 2.149 45 G HA2 -0.211 3.762 3.960 0.020 0.000 0.235 45 G HA3 -0.211 3.762 3.960 0.020 0.000 0.235 45 G C -0.232 174.647 174.900 -0.035 0.000 1.018 45 G CA 0.265 45.334 45.100 -0.051 0.000 0.728 45 G HN 0.954 nan 8.290 nan 0.000 0.508 46 K N -1.167 119.222 120.400 -0.017 0.000 2.400 46 K HA 0.784 5.116 4.320 0.020 0.000 0.246 46 K C -0.797 175.834 176.600 0.051 0.000 0.995 46 K CA -0.936 55.360 56.287 0.015 0.000 0.840 46 K CB 1.747 34.267 32.500 0.033 0.000 1.293 46 K HN -0.009 nan 8.250 nan 0.000 0.445 47 T N 3.071 117.673 114.554 0.079 0.000 3.254 47 T HA 0.272 4.634 4.350 0.020 0.000 0.385 47 T C -2.252 172.556 174.700 0.179 0.000 1.528 47 T CA -1.154 61.044 62.100 0.163 0.000 1.212 47 T CB 0.253 69.193 68.868 0.120 0.000 1.145 47 T HN 0.483 nan 8.240 nan 0.000 0.631 48 P HA 0.423 nan 4.420 nan 0.000 0.276 48 P C -0.519 176.872 177.300 0.153 0.000 1.261 48 P CA -0.654 62.533 63.100 0.144 0.000 0.800 48 P CB 0.645 32.418 31.700 0.122 0.000 1.066 49 V N 1.725 121.710 119.914 0.118 0.000 2.461 49 V HA 0.070 4.202 4.120 0.020 0.000 0.275 49 V C 0.677 176.826 176.094 0.091 0.000 1.047 49 V CA -0.661 61.704 62.300 0.109 0.000 0.955 49 V CB 0.517 32.396 31.823 0.093 0.000 0.988 49 V HN 0.361 nan 8.190 nan 0.000 0.471 50 L N 4.541 125.817 121.223 0.088 0.000 2.483 50 L HA 0.095 4.447 4.340 0.020 0.000 0.276 50 L C 1.777 178.684 176.870 0.061 0.000 1.213 50 L CA 0.981 55.863 54.840 0.071 0.000 0.843 50 L CB 0.405 42.512 42.059 0.079 0.000 1.107 50 L HN 0.792 nan 8.230 nan 0.000 0.487 51 T N -0.033 114.549 114.554 0.047 0.000 2.746 51 T HA -0.153 4.209 4.350 0.020 0.000 0.267 51 T C 1.845 176.570 174.700 0.042 0.000 1.039 51 T CA 1.671 63.795 62.100 0.040 0.000 1.142 51 T CB -0.085 68.799 68.868 0.026 0.000 0.866 51 T HN 0.843 nan 8.240 nan 0.000 0.444 52 S N 1.342 117.072 115.700 0.051 0.000 2.383 52 S HA -0.097 4.385 4.470 0.020 0.000 0.229 52 S C 2.160 176.785 174.600 0.042 0.000 1.030 52 S CA 0.950 59.181 58.200 0.052 0.000 1.002 52 S CB -0.950 62.307 63.200 0.094 0.000 0.829 52 S HN 0.302 nan 8.310 nan 0.000 0.467 53 V N 1.948 121.894 119.914 0.054 0.000 2.307 53 V HA -0.107 4.025 4.120 0.020 0.000 0.245 53 V C 2.752 178.870 176.094 0.041 0.000 1.045 53 V CA 2.099 64.426 62.300 0.045 0.000 1.024 53 V CB -0.726 31.137 31.823 0.067 0.000 0.651 53 V HN 0.376 nan 8.190 nan 0.000 0.449 54 K N 0.294 120.726 120.400 0.053 0.000 2.103 54 K HA -0.171 4.161 4.320 0.020 0.000 0.207 54 K C 2.110 178.743 176.600 0.054 0.000 1.048 54 K CA 1.502 57.823 56.287 0.057 0.000 0.930 54 K CB -0.208 32.324 32.500 0.053 0.000 0.716 54 K HN 0.392 nan 8.250 nan 0.000 0.444 55 K N -0.702 119.725 120.400 0.045 0.000 2.057 55 K HA -0.061 4.272 4.320 0.020 0.000 0.206 55 K C 2.086 178.722 176.600 0.060 0.000 1.050 55 K CA 1.207 57.521 56.287 0.046 0.000 0.935 55 K CB -0.147 32.369 32.500 0.027 0.000 0.715 55 K HN 0.168 nan 8.250 nan 0.000 0.439 56 A N 1.660 124.501 122.820 0.034 0.000 1.930 56 A HA -0.189 4.143 4.320 0.020 0.000 0.217 56 A C 1.847 179.481 177.584 0.085 0.000 1.175 56 A CA 1.388 53.445 52.037 0.033 0.000 0.627 56 A CB -0.320 18.658 19.000 -0.037 0.000 0.815 56 A HN 0.281 nan 8.150 nan 0.000 0.443 57 E N -0.859 119.376 120.200 0.058 0.000 2.150 57 E HA -0.249 4.113 4.350 0.020 0.000 0.193 57 E C 2.184 178.848 176.600 0.105 0.000 0.985 57 E CA 1.325 57.779 56.400 0.091 0.000 0.814 57 E CB -0.109 29.669 29.700 0.131 0.000 0.752 57 E HN 0.801 nan 8.360 nan 0.000 0.466 58 Q N 0.290 120.149 119.800 0.099 0.000 2.050 58 Q HA -0.229 4.124 4.340 0.020 0.000 0.202 58 Q C 1.960 178.013 176.000 0.088 0.000 0.980 58 Q CA 1.432 57.285 55.803 0.082 0.000 0.840 58 Q CB -0.364 28.422 28.738 0.080 0.000 0.898 58 Q HN 0.351 nan 8.270 nan 0.000 0.424 59 Y N 0.360 120.659 120.300 -0.001 0.000 2.165 59 Y HA -0.216 4.346 4.550 0.020 0.000 0.286 59 Y C 1.592 177.487 175.900 -0.008 0.000 1.155 59 Y CA 1.856 59.952 58.100 -0.008 0.000 1.164 59 Y CB -0.106 38.343 38.460 -0.017 0.000 0.978 59 Y HN 0.160 nan 8.280 nan 0.000 0.513 60 L N -0.943 120.287 121.223 0.011 0.000 2.093 60 L HA -0.178 4.174 4.340 0.020 0.000 0.208 60 L C 2.382 179.205 176.870 -0.078 0.000 1.085 60 L CA 0.913 55.720 54.840 -0.056 0.000 0.755 60 L CB -0.701 41.383 42.059 0.041 0.000 0.904 60 L HN 0.302 nan 8.230 nan 0.000 0.435 61 L N 0.156 121.362 121.223 -0.027 0.000 2.042 61 L HA -0.220 4.132 4.340 0.020 0.000 0.210 61 L C 2.308 179.134 176.870 -0.074 0.000 1.076 61 L CA 1.873 56.696 54.840 -0.029 0.000 0.749 61 L CB -0.374 41.684 42.059 -0.002 0.000 0.893 61 L HN 0.213 nan 8.230 nan 0.000 0.432 62 E N -1.139 118.992 120.200 -0.115 0.000 2.230 62 E HA -0.061 4.301 4.350 0.020 0.000 0.192 62 E C 1.506 177.991 176.600 -0.191 0.000 0.987 62 E CA 0.851 57.170 56.400 -0.135 0.000 0.841 62 E CB 0.025 29.649 29.700 -0.126 0.000 0.783 62 E HN 0.596 nan 8.360 nan 0.000 0.481 63 N N 0.282 118.802 118.700 -0.300 0.000 2.322 63 N HA 0.028 4.780 4.740 0.020 0.000 0.181 63 N C 0.328 175.729 175.510 -0.181 0.000 1.088 63 N CA 0.089 52.959 53.050 -0.300 0.000 0.885 63 N CB 0.660 38.822 38.487 -0.543 0.000 1.013 63 N HN 0.160 nan 8.380 nan 0.000 0.472 67 T N 0.318 114.848 114.554 -0.041 0.000 2.830 67 T HA 0.571 4.933 4.350 0.020 0.000 0.322 67 T C -1.691 172.978 174.700 -0.052 0.000 1.501 67 T CA -0.581 61.492 62.100 -0.045 0.000 1.036 67 T CB 2.092 70.938 68.868 -0.037 0.000 1.379 67 T HN 0.120 nan 8.240 nan 0.000 0.493 68 K N 1.811 122.168 120.400 -0.072 0.000 2.646 68 K HA 0.277 4.609 4.320 0.020 0.000 0.206 68 K C 0.122 176.638 176.600 -0.140 0.000 1.069 68 K CA -0.501 55.732 56.287 -0.090 0.000 1.067 68 K CB 0.264 32.709 32.500 -0.092 0.000 0.807 68 K HN 0.393 nan 8.250 nan 0.000 0.482 69 N N 0.933 119.565 118.700 -0.112 0.000 2.454 69 N HA -0.081 4.672 4.740 0.020 0.000 0.254 69 N C -0.563 174.903 175.510 -0.074 0.000 1.228 69 N CA 0.259 53.234 53.050 -0.126 0.000 0.900 69 N CB 0.294 38.758 38.487 -0.037 0.000 1.089 69 N HN -0.040 nan 8.380 nan 0.000 0.449 70 Y N 1.496 121.796 120.300 -0.001 0.000 2.993 70 Y HA -0.104 4.461 4.550 0.024 0.000 0.340 70 Y C 0.967 176.869 175.900 0.003 0.000 1.273 70 Y CA 0.558 58.659 58.100 0.003 0.000 1.545 70 Y CB 0.096 38.559 38.460 0.006 0.000 1.275 70 Y HN 0.313 nan 8.280 nan 0.000 0.617 71 L N 1.961 123.298 121.223 0.191 0.000 2.454 71 L HA 0.488 4.841 4.340 0.020 0.000 0.256 71 L C 1.211 178.141 176.870 0.100 0.000 1.136 71 L CA -0.635 54.268 54.840 0.104 0.000 0.804 71 L CB 0.460 42.556 42.059 0.062 0.000 1.181 71 L HN 0.814 nan 8.230 nan 0.000 0.469 72 G N -0.094 108.749 108.800 0.071 0.000 2.667 72 G HA2 0.211 4.183 3.960 0.020 0.000 0.250 72 G HA3 0.211 4.183 3.960 0.020 0.000 0.250 72 G C 0.941 175.869 174.900 0.047 0.000 1.212 72 G CA -0.441 44.692 45.100 0.055 0.000 0.874 72 G HN 0.655 nan 8.290 nan 0.000 0.561 73 I N 0.310 120.889 120.570 0.015 0.000 2.264 73 I HA -0.184 3.998 4.170 0.020 0.000 0.248 73 I C 2.083 178.219 176.117 0.032 0.000 1.111 73 I CA 1.664 62.957 61.300 -0.012 0.000 1.382 73 I CB -0.118 37.833 38.000 -0.082 0.000 1.060 73 I HN 0.568 nan 8.210 nan 0.000 0.418 74 D N 0.458 120.902 120.400 0.073 0.000 2.355 74 D HA 0.151 4.804 4.640 0.020 0.000 0.218 74 D C 1.156 177.550 176.300 0.156 0.000 1.004 74 D CA 0.868 54.967 54.000 0.165 0.000 0.880 74 D CB -0.310 40.696 40.800 0.342 0.000 0.911 74 D HN 0.399 nan 8.370 nan 0.000 0.528 75 G N 0.814 109.674 108.800 0.099 0.000 2.568 75 G HA2 -0.228 3.744 3.960 0.020 0.000 0.222 75 G HA3 -0.228 3.744 3.960 0.020 0.000 0.222 75 G C -0.381 174.555 174.900 0.061 0.000 1.321 75 G CA -0.390 44.739 45.100 0.050 0.000 0.893 75 G HN 0.305 nan 8.290 nan 0.000 0.569 76 I N 2.487 123.070 120.570 0.023 0.000 2.587 76 I HA 0.123 4.305 4.170 0.020 0.000 0.284 76 I C -0.895 175.295 176.117 0.122 0.000 1.134 76 I CA -1.180 60.153 61.300 0.055 0.000 1.410 76 I CB 1.046 39.058 38.000 0.019 0.000 1.392 76 I HN 0.287 nan 8.210 nan 0.000 0.545 77 P HA -0.173 nan 4.420 nan 0.000 0.215 77 P C 1.042 178.383 177.300 0.068 0.000 1.153 77 P CA 1.345 64.493 63.100 0.080 0.000 0.853 77 P CB 0.213 31.945 31.700 0.054 0.000 0.788 78 E N -1.420 118.814 120.200 0.058 0.000 2.150 78 E HA -0.142 4.220 4.350 0.020 0.000 0.193 78 E C 1.734 178.344 176.600 0.018 0.000 0.985 78 E CA 0.663 57.077 56.400 0.024 0.000 0.814 78 E CB -1.205 28.499 29.700 0.007 0.000 0.752 78 E HN 0.252 nan 8.360 nan 0.000 0.466 79 F N 1.156 121.055 119.950 -0.085 0.000 2.171 79 F HA -0.077 4.461 4.527 0.019 0.000 0.300 79 F C 2.101 177.859 175.800 -0.071 0.000 1.090 79 F CA 1.789 59.715 58.000 -0.124 0.000 1.293 79 F CB -0.531 38.391 39.000 -0.130 0.000 1.013 79 F HN 0.055 nan 8.300 nan 0.000 0.486 80 G N 0.741 109.581 108.800 0.067 0.000 2.433 80 G HA2 -0.284 3.688 3.960 0.020 0.000 0.216 80 G HA3 -0.284 3.688 3.960 0.020 0.000 0.216 80 G C 1.632 176.481 174.900 -0.084 0.000 1.186 80 G CA 0.880 45.980 45.100 0.001 0.000 0.779 80 G HN 0.497 nan 8.290 nan 0.000 0.543 81 R N -0.499 119.968 120.500 -0.054 0.000 2.120 81 R HA 0.022 4.374 4.340 0.020 0.000 0.234 81 R C 2.392 178.640 176.300 -0.086 0.000 1.123 81 R CA 1.479 57.548 56.100 -0.051 0.000 0.975 81 R CB -1.229 29.055 30.300 -0.026 0.000 0.866 81 R HN 0.293 nan 8.270 nan 0.000 0.446 82 C N 0.704 119.920 119.300 -0.140 0.000 2.440 82 C HA -0.003 4.470 4.460 0.020 0.000 0.278 82 C C 2.645 177.516 174.990 -0.198 0.000 1.295 82 C CA 1.229 60.147 59.018 -0.166 0.000 1.738 82 C CB -0.746 26.862 27.740 -0.219 0.000 1.987 82 C HN 0.614 nan 8.230 nan 0.000 0.492 83 T N 0.371 114.747 114.554 -0.298 0.000 2.777 83 T HA -0.186 4.176 4.350 0.020 0.000 0.266 83 T C 1.835 176.411 174.700 -0.206 0.000 1.040 83 T CA 1.377 63.320 62.100 -0.262 0.000 1.141 83 T CB -0.256 68.393 68.868 -0.365 0.000 0.868 83 T HN 0.633 nan 8.240 nan 0.000 0.444 84 Q N 0.502 120.206 119.800 -0.160 0.000 2.124 84 Q HA -0.109 4.243 4.340 0.020 0.000 0.202 84 Q C 2.359 178.301 176.000 -0.097 0.000 0.977 84 Q CA 1.214 56.941 55.803 -0.127 0.000 0.850 84 Q CB -0.095 28.668 28.738 0.043 0.000 0.901 84 Q HN 0.596 nan 8.270 nan 0.000 0.429 85 E N 0.225 120.395 120.200 -0.051 0.000 2.110 85 E HA -0.185 4.177 4.350 0.020 0.000 0.193 85 E C 1.858 178.439 176.600 -0.033 0.000 0.988 85 E CA 0.584 56.977 56.400 -0.012 0.000 0.804 85 E CB 0.050 29.743 29.700 -0.010 0.000 0.745 85 E HN 0.137 nan 8.360 nan 0.000 0.458 86 L N 0.466 121.650 121.223 -0.065 0.000 2.093 86 L HA -0.167 4.186 4.340 0.020 0.000 0.208 86 L C 1.906 178.728 176.870 -0.081 0.000 1.085 86 L CA 1.267 56.083 54.840 -0.040 0.000 0.755 86 L CB -0.205 41.844 42.059 -0.017 0.000 0.904 86 L HN 0.124 nan 8.230 nan 0.000 0.435 87 L N -1.960 119.123 121.223 -0.233 0.000 2.034 87 L HA -0.051 4.301 4.340 0.020 0.000 0.203 87 L C 1.944 178.602 176.870 -0.354 0.000 1.074 87 L CA 1.753 56.355 54.840 -0.397 0.000 0.748 87 L CB -1.012 40.479 42.059 -0.947 0.000 0.905 87 L HN 0.131 nan 8.230 nan 0.000 0.439 88 F N -0.238 119.707 119.950 -0.008 0.000 2.765 88 F HA 0.513 5.051 4.527 0.019 0.000 0.302 88 F C 1.341 177.131 175.800 -0.017 0.000 1.111 88 F CA -0.128 57.855 58.000 -0.029 0.000 1.359 88 F CB -1.018 37.962 39.000 -0.034 0.000 1.097 88 F HN 0.116 nan 8.300 nan 0.000 0.577 89 G N 1.511 110.373 108.800 0.103 0.000 2.764 89 G HA2 -0.272 3.701 3.960 0.020 0.000 0.686 89 G HA3 -0.272 3.701 3.960 0.020 0.000 0.686 89 G C -0.389 174.554 174.900 0.072 0.000 1.258 89 G CA -0.801 44.341 45.100 0.069 0.000 0.846 89 G HN 0.363 nan 8.290 nan 0.000 0.596 90 K N 0.781 121.208 120.400 0.045 0.000 2.355 90 K HA 0.485 4.818 4.320 0.020 0.000 0.270 90 K C 1.603 178.223 176.600 0.034 0.000 1.003 90 K CA 1.363 57.672 56.287 0.037 0.000 0.957 90 K CB 0.169 32.682 32.500 0.023 0.000 0.939 90 K HN 2.349 nan 8.250 nan 0.000 0.482 91 G N 1.527 110.345 108.800 0.030 0.000 2.157 91 G HA2 -0.296 3.676 3.960 0.020 0.000 0.248 91 G HA3 -0.296 3.676 3.960 0.020 0.000 0.248 91 G C 0.041 174.954 174.900 0.021 0.000 0.979 91 G CA 0.396 45.508 45.100 0.020 0.000 0.650 91 G HN 0.751 nan 8.290 nan 0.000 0.529 92 S N 0.235 115.957 115.700 0.037 0.000 2.549 92 S HA 0.591 5.073 4.470 0.020 0.000 0.283 92 S C 1.905 176.502 174.600 -0.006 0.000 1.320 92 S CA 0.653 58.870 58.200 0.029 0.000 1.058 92 S CB 1.130 64.380 63.200 0.083 0.000 0.882 92 S HN 1.684 nan 8.310 nan 0.000 0.498 93 A N 5.002 127.804 122.820 -0.029 0.000 1.978 93 A HA -0.028 4.304 4.320 0.020 0.000 0.220 93 A C 1.984 179.527 177.584 -0.068 0.000 1.170 93 A CA 1.305 53.317 52.037 -0.042 0.000 0.636 93 A CB -0.734 18.240 19.000 -0.043 0.000 0.810 93 A HN 0.806 nan 8.150 nan 0.000 0.448 94 L N -0.341 120.807 121.223 -0.125 0.000 2.079 94 L HA -0.186 4.166 4.340 0.020 0.000 0.210 94 L C 2.365 179.171 176.870 -0.107 0.000 1.081 94 L CA 1.647 56.371 54.840 -0.193 0.000 0.752 94 L CB -0.487 41.288 42.059 -0.472 0.000 0.896 94 L HN 0.434 nan 8.230 nan 0.000 0.433 95 I N -1.007 119.537 120.570 -0.043 0.000 2.193 95 I HA -0.235 3.948 4.170 0.020 0.000 0.240 95 I C 2.038 178.150 176.117 -0.009 0.000 1.084 95 I CA 0.905 62.208 61.300 0.005 0.000 1.365 95 I CB -0.422 37.608 38.000 0.050 0.000 1.064 95 I HN 0.288 nan 8.210 nan 0.000 0.410 96 N N 0.820 119.514 118.700 -0.010 0.000 2.205 96 N HA -0.176 4.576 4.740 0.020 0.000 0.186 96 N C 1.077 176.578 175.510 -0.016 0.000 1.015 96 N CA 1.295 54.339 53.050 -0.010 0.000 0.862 96 N CB -0.401 38.081 38.487 -0.008 0.000 0.986 96 N HN 0.343 nan 8.380 nan 0.000 0.429 97 D N 0.600 120.984 120.400 -0.026 0.000 2.349 97 D HA 0.036 4.688 4.640 0.020 0.000 0.224 97 D C 0.057 176.340 176.300 -0.028 0.000 1.029 97 D CA 0.172 54.156 54.000 -0.027 0.000 0.879 97 D CB 0.026 40.804 40.800 -0.036 0.000 0.906 97 D HN 0.134 nan 8.370 nan 0.000 0.528 98 K N -0.285 120.098 120.400 -0.029 0.000 3.148 98 K HA -0.237 4.095 4.320 0.020 0.000 0.267 98 K C 0.718 177.294 176.600 -0.040 0.000 0.996 98 K CA 0.227 56.496 56.287 -0.031 0.000 0.737 98 K CB -0.934 31.553 32.500 -0.021 0.000 1.308 98 K HN 0.168 nan 8.250 nan 0.000 0.470 99 R N -0.475 119.992 120.500 -0.054 0.000 2.334 99 R HA 0.243 4.596 4.340 0.020 0.000 0.216 99 R C 0.272 176.533 176.300 -0.065 0.000 0.905 99 R CA 0.587 56.653 56.100 -0.057 0.000 1.064 99 R CB 0.814 31.070 30.300 -0.074 0.000 1.046 99 R HN 0.295 nan 8.270 nan 0.000 0.508 100 A N 1.097 123.876 122.820 -0.069 0.000 2.386 100 A HA 0.662 4.995 4.320 0.020 0.000 0.311 100 A C -0.787 176.717 177.584 -0.134 0.000 1.068 100 A CA -0.796 51.209 52.037 -0.052 0.000 0.743 100 A CB 1.304 20.337 19.000 0.056 0.000 1.258 100 A HN -0.017 nan 8.150 nan 0.000 0.429 101 R N 1.078 121.422 120.500 -0.259 0.000 2.561 101 R HA 0.662 5.014 4.340 0.020 0.000 0.297 101 R C -1.209 174.782 176.300 -0.516 0.000 0.969 101 R CA -0.355 55.367 56.100 -0.629 0.000 0.879 101 R CB 1.857 31.363 30.300 -1.324 0.000 1.178 101 R HN 0.717 nan 8.270 nan 0.000 0.445 102 T N 1.079 115.426 114.554 -0.344 0.000 2.829 102 T HA 0.674 5.037 4.350 0.020 0.000 0.280 102 T C -0.698 174.142 174.700 0.233 0.000 0.999 102 T CA -0.575 61.520 62.100 -0.008 0.000 0.983 102 T CB 1.887 70.775 68.868 0.033 0.000 0.968 102 T HN 0.607 nan 8.240 nan 0.000 0.446 103 A N 2.817 125.860 122.820 0.371 0.000 2.330 103 A HA 0.607 4.939 4.320 0.020 0.000 0.313 103 A C -0.150 177.611 177.584 0.295 0.000 1.124 103 A CA -0.737 51.535 52.037 0.393 0.000 0.774 103 A CB 1.009 20.219 19.000 0.351 0.000 1.198 103 A HN 0.780 nan 8.150 nan 0.000 0.465 104 Q N 1.694 121.646 119.800 0.253 0.000 2.313 104 Q HA 0.427 4.780 4.340 0.020 0.000 0.266 104 Q C 0.019 176.072 176.000 0.087 0.000 0.989 104 Q CA 0.402 56.288 55.803 0.137 0.000 0.890 104 Q CB 0.497 29.165 28.738 -0.117 0.000 1.200 104 Q HN 0.841 nan 8.270 nan 0.000 0.396 105 T N 0.692 115.276 114.554 0.050 0.000 2.901 105 T HA 0.564 4.926 4.350 0.020 0.000 0.293 105 T C -2.707 171.908 174.700 -0.142 0.000 1.084 105 T CA -2.205 59.895 62.100 0.001 0.000 1.008 105 T CB 1.681 70.606 68.868 0.095 0.000 1.170 105 T HN 0.423 nan 8.240 nan 0.000 0.509 106 P HA 0.392 nan 4.420 nan 0.000 0.249 106 P C 0.793 178.019 177.300 -0.122 0.000 1.737 106 P CA 0.871 63.810 63.100 -0.268 0.000 1.128 106 P CB -0.534 30.915 31.700 -0.418 0.000 1.942 107 G N 1.979 110.738 108.800 -0.068 0.000 2.796 107 G HA2 -0.115 3.857 3.960 0.020 0.000 0.571 107 G HA3 -0.115 3.857 3.960 0.020 0.000 0.571 107 G C 0.971 175.865 174.900 -0.011 0.000 1.370 107 G CA -0.498 44.587 45.100 -0.026 0.000 0.856 107 G HN 0.416 nan 8.290 nan 0.000 0.538 108 G N -1.366 107.413 108.800 -0.035 0.000 2.402 108 G HA2 0.062 4.034 3.960 0.020 0.000 0.216 108 G HA3 0.062 4.034 3.960 0.020 0.000 0.216 108 G C 1.912 176.821 174.900 0.014 0.000 1.162 108 G CA 2.440 47.513 45.100 -0.044 0.000 0.777 108 G HN 1.337 nan 8.290 nan 0.000 0.539 109 T N 1.153 115.735 114.554 0.045 0.000 2.684 109 T HA -0.096 4.267 4.350 0.020 0.000 0.267 109 T C 2.495 177.234 174.700 0.066 0.000 1.036 109 T CA 1.577 63.751 62.100 0.124 0.000 1.148 109 T CB -0.704 68.264 68.868 0.167 0.000 0.863 109 T HN 0.361 nan 8.240 nan 0.000 0.436 110 G N 1.147 109.970 108.800 0.038 0.000 2.440 110 G HA2 -0.099 3.873 3.960 0.020 0.000 0.218 110 G HA3 -0.099 3.873 3.960 0.020 0.000 0.218 110 G C 1.837 176.789 174.900 0.088 0.000 1.154 110 G CA 1.003 46.129 45.100 0.042 0.000 0.767 110 G HN 0.604 nan 8.290 nan 0.000 0.552 111 A N 0.341 123.211 122.820 0.083 0.000 1.902 111 A HA 0.060 4.393 4.320 0.020 0.000 0.217 111 A C 2.367 180.022 177.584 0.120 0.000 1.181 111 A CA 1.450 53.555 52.037 0.113 0.000 0.623 111 A CB -0.409 18.654 19.000 0.105 0.000 0.818 111 A HN 0.293 nan 8.150 nan 0.000 0.443 112 L N -0.389 120.894 121.223 0.101 0.000 1.994 112 L HA -0.135 4.217 4.340 0.020 0.000 0.208 112 L C 2.542 179.395 176.870 -0.027 0.000 1.071 112 L CA 2.150 57.034 54.840 0.074 0.000 0.745 112 L CB -1.221 40.872 42.059 0.058 0.000 0.892 112 L HN 0.452 nan 8.230 nan 0.000 0.431 113 R N -0.283 120.197 120.500 -0.033 0.000 2.091 113 R HA -0.129 4.223 4.340 0.020 0.000 0.238 113 R C 2.158 178.488 176.300 0.051 0.000 1.136 113 R CA 1.786 57.865 56.100 -0.034 0.000 0.959 113 R CB -1.045 29.258 30.300 0.004 0.000 0.856 113 R HN 0.215 nan 8.270 nan 0.000 0.437 114 V N 0.817 120.793 119.914 0.103 0.000 2.295 114 V HA -0.202 3.930 4.120 0.020 0.000 0.246 114 V C 2.405 178.604 176.094 0.177 0.000 1.049 114 V CA 1.941 64.317 62.300 0.128 0.000 1.024 114 V CB -1.036 30.868 31.823 0.134 0.000 0.648 114 V HN 0.527 nan 8.190 nan 0.000 0.447 115 A N -0.012 122.926 122.820 0.198 0.000 1.908 115 A HA -0.161 4.171 4.320 0.020 0.000 0.218 115 A C 2.444 180.243 177.584 0.358 0.000 1.181 115 A CA 2.251 54.467 52.037 0.297 0.000 0.627 115 A CB -0.867 18.312 19.000 0.299 0.000 0.818 115 A HN 0.578 nan 8.150 nan 0.000 0.445 116 A N 0.174 123.157 122.820 0.272 0.000 1.865 116 A HA -0.241 4.091 4.320 0.020 0.000 0.217 116 A C 1.811 179.513 177.584 0.196 0.000 1.191 116 A CA 2.038 54.236 52.037 0.267 0.000 0.623 116 A CB -0.785 18.285 19.000 0.116 0.000 0.826 116 A HN 0.467 nan 8.150 nan 0.000 0.444 117 D N -1.187 119.303 120.400 0.150 0.000 2.123 117 D HA -0.147 4.505 4.640 0.020 0.000 0.196 117 D C 1.617 178.003 176.300 0.143 0.000 0.992 117 D CA 1.448 55.517 54.000 0.114 0.000 0.833 117 D CB -0.469 40.382 40.800 0.084 0.000 0.954 117 D HN 0.494 nan 8.370 nan 0.000 0.455 118 F N 1.432 121.418 119.950 0.060 0.000 2.075 118 F HA -0.145 4.388 4.527 0.010 0.000 0.297 118 F C 2.135 177.981 175.800 0.077 0.000 1.113 118 F CA 1.233 59.270 58.000 0.061 0.000 1.218 118 F CB -0.511 38.535 39.000 0.077 0.000 0.984 118 F HN -0.124 nan 8.300 nan 0.000 0.472 119 L N 0.296 121.506 121.223 -0.022 0.000 2.012 119 L HA -0.228 4.125 4.340 0.020 0.000 0.210 119 L C 2.876 179.681 176.870 -0.109 0.000 1.073 119 L CA 1.350 56.113 54.840 -0.129 0.000 0.748 119 L CB -1.401 40.726 42.059 0.114 0.000 0.891 119 L HN 0.308 nan 8.230 nan 0.000 0.431 120 A N 0.154 122.968 122.820 -0.010 0.000 1.940 120 A HA -0.194 4.138 4.320 0.020 0.000 0.219 120 A C 2.207 179.765 177.584 -0.043 0.000 1.176 120 A CA 1.747 53.781 52.037 -0.005 0.000 0.631 120 A CB -0.239 18.782 19.000 0.035 0.000 0.814 120 A HN 0.349 nan 8.150 nan 0.000 0.446 121 K N -0.798 119.560 120.400 -0.070 0.000 2.352 121 K HA 0.134 4.466 4.320 0.020 0.000 0.194 121 K C 0.426 176.956 176.600 -0.117 0.000 1.038 121 K CA 0.442 56.687 56.287 -0.070 0.000 1.023 121 K CB -0.044 32.435 32.500 -0.035 0.000 0.840 121 K HN 0.503 nan 8.250 nan 0.000 0.519 122 N N 1.188 119.745 118.700 -0.239 0.000 2.197 122 N HA 0.001 4.753 4.740 0.020 0.000 0.201 122 N C 0.446 175.815 175.510 -0.235 0.000 1.148 122 N CA 0.341 53.230 53.050 -0.270 0.000 0.883 122 N CB 1.242 39.478 38.487 -0.418 0.000 1.012 122 N HN 0.291 nan 8.380 nan 0.000 0.507 123 T N -2.372 112.059 114.554 -0.206 0.000 2.804 123 T HA 0.265 4.628 4.350 0.020 0.000 0.290 123 T C 0.757 175.424 174.700 -0.054 0.000 1.099 123 T CA -0.555 61.477 62.100 -0.114 0.000 1.011 123 T CB 1.542 70.344 68.868 -0.110 0.000 1.291 123 T HN -0.083 nan 8.240 nan 0.000 0.523 124 S N -0.402 115.290 115.700 -0.015 0.000 2.634 124 S HA 0.273 4.755 4.470 0.020 0.000 0.221 124 S C 0.555 175.166 174.600 0.018 0.000 0.952 124 S CA -0.524 57.679 58.200 0.005 0.000 0.930 124 S CB -0.704 62.507 63.200 0.019 0.000 0.780 124 S HN 0.656 nan 8.310 nan 0.000 0.498 125 V N 2.780 122.705 119.914 0.017 0.000 2.763 125 V HA 0.251 4.383 4.120 0.020 0.000 0.306 125 V C 0.312 176.417 176.094 0.018 0.000 1.059 125 V CA 0.352 62.671 62.300 0.032 0.000 1.138 125 V CB 0.377 32.225 31.823 0.042 0.000 0.940 125 V HN 0.403 nan 8.190 nan 0.000 0.489 134 W N 5.845 126.980 121.300 -0.275 0.000 2.331 134 W HA 0.713 5.385 4.660 0.019 0.000 0.306 134 W C 0.281 176.725 176.519 -0.125 0.000 1.162 134 W CA -0.126 57.121 57.345 -0.165 0.000 1.232 134 W CB 1.799 31.154 29.460 -0.175 0.000 1.235 134 W HN 0.837 nan 8.180 nan 0.000 0.479 135 V N 1.382 121.289 119.914 -0.011 0.000 2.864 135 V HA 0.727 4.859 4.120 0.020 0.000 0.314 135 V C 0.233 175.909 176.094 -0.696 0.000 1.073 135 V CA -1.129 61.038 62.300 -0.221 0.000 0.956 135 V CB 1.277 33.001 31.823 -0.165 0.000 1.023 135 V HN 0.509 nan 8.190 nan 0.000 0.435 136 S N 3.557 118.649 115.700 -1.014 0.000 2.593 136 S HA 0.250 4.732 4.470 0.020 0.000 0.269 136 S C 0.307 174.656 174.600 -0.419 0.000 1.334 136 S CA -0.211 57.264 58.200 -1.208 0.000 1.015 136 S CB 0.424 63.126 63.200 -0.829 0.000 0.912 136 S HN 1.361 nan 8.310 nan 0.000 0.541 137 N N 1.296 119.858 118.700 -0.229 0.000 2.347 137 N HA 0.231 4.983 4.740 0.020 0.000 0.253 137 N C 0.794 176.360 175.510 0.093 0.000 1.274 137 N CA 0.300 53.334 53.050 -0.028 0.000 0.941 137 N CB -0.060 38.444 38.487 0.029 0.000 1.200 137 N HN 1.714 nan 8.380 nan 0.000 0.514 138 A N -1.183 121.709 122.820 0.120 0.000 2.790 138 A HA -0.214 4.119 4.320 0.020 0.000 0.277 138 A C 0.652 178.421 177.584 0.308 0.000 1.435 138 A CA 1.326 53.490 52.037 0.211 0.000 0.877 138 A CB -2.065 17.039 19.000 0.175 0.000 1.007 138 A HN 0.790 nan 8.150 nan 0.000 0.613 139 S N -2.586 113.227 115.700 0.189 0.000 2.646 139 S HA 0.468 4.950 4.470 0.020 0.000 0.273 139 S C -0.092 174.655 174.600 0.245 0.000 1.168 139 S CA -0.104 58.192 58.200 0.159 0.000 1.013 139 S CB 0.258 63.543 63.200 0.142 0.000 1.098 139 S HN 1.059 nan 8.310 nan 0.000 0.544 140 W N 3.265 124.655 121.300 0.150 0.000 2.529 140 W HA 0.322 4.994 4.660 0.019 0.000 0.319 140 W C -2.146 174.401 176.519 0.048 0.000 1.362 140 W CA -2.139 55.235 57.345 0.048 0.000 1.348 140 W CB -0.058 29.390 29.460 -0.019 0.000 1.403 140 W HN 0.522 nan 8.180 nan 0.000 0.519 141 P HA -0.296 nan 4.420 nan 0.000 0.216 141 P C 1.400 178.436 177.300 -0.441 0.000 1.150 141 P CA 1.931 64.890 63.100 -0.235 0.000 0.843 141 P CB 0.223 31.797 31.700 -0.209 0.000 0.787 142 N N -1.312 116.783 118.700 -1.008 0.000 2.430 142 N HA -0.182 4.570 4.740 0.020 0.000 0.186 142 N C 1.522 176.608 175.510 -0.706 0.000 1.032 142 N CA 0.988 53.391 53.050 -1.078 0.000 0.893 142 N CB -0.661 36.826 38.487 -1.667 0.000 0.957 142 N HN 0.319 nan 8.380 nan 0.000 0.442 143 H N -0.812 118.038 119.070 -0.366 0.000 2.352 143 H HA -0.090 4.478 4.556 0.020 0.000 0.299 143 H C 2.009 177.431 175.328 0.158 0.000 1.097 143 H CA 1.582 57.685 56.048 0.092 0.000 1.311 143 H CB 0.143 30.107 29.762 0.336 0.000 1.377 143 H HN 0.131 nan 8.280 nan 0.000 0.504 144 K N 0.404 120.894 120.400 0.150 0.000 2.009 144 K HA -0.142 4.190 4.320 0.020 0.000 0.210 144 K C 2.323 178.952 176.600 0.048 0.000 1.049 144 K CA 1.774 58.124 56.287 0.105 0.000 0.929 144 K CB 0.039 32.546 32.500 0.011 0.000 0.714 144 K HN 0.155 nan 8.250 nan 0.000 0.440 145 S N 0.107 115.771 115.700 -0.060 0.000 2.370 145 S HA -0.154 4.328 4.470 0.020 0.000 0.226 145 S C 2.048 176.592 174.600 -0.094 0.000 1.033 145 S CA 1.488 59.636 58.200 -0.086 0.000 1.011 145 S CB -0.538 62.578 63.200 -0.140 0.000 0.852 145 S HN 0.108 nan 8.310 nan 0.000 0.457 146 V N 1.335 121.150 119.914 -0.165 0.000 2.255 146 V HA -0.182 3.950 4.120 0.020 0.000 0.247 146 V C 2.096 178.029 176.094 -0.268 0.000 1.051 146 V CA 1.877 64.016 62.300 -0.268 0.000 1.018 146 V CB -0.993 30.571 31.823 -0.432 0.000 0.641 146 V HN 0.387 nan 8.190 nan 0.000 0.445 147 F N 0.663 120.632 119.950 0.031 0.000 2.146 147 F HA -0.091 4.447 4.527 0.018 0.000 0.298 147 F C 2.255 178.053 175.800 -0.002 0.000 1.096 147 F CA 1.678 59.693 58.000 0.024 0.000 1.275 147 F CB -1.062 37.950 39.000 0.020 0.000 1.008 147 F HN 0.169 nan 8.300 nan 0.000 0.480 148 N N -0.380 118.401 118.700 0.136 0.000 2.104 148 N HA -0.188 4.564 4.740 0.020 0.000 0.190 148 N C 1.948 177.477 175.510 0.032 0.000 1.024 148 N CA 1.251 54.337 53.050 0.060 0.000 0.853 148 N CB -0.239 38.261 38.487 0.022 0.000 1.008 148 N HN 0.093 nan 8.380 nan 0.000 0.424 149 S N 0.391 116.095 115.700 0.007 0.000 2.387 149 S HA -0.154 4.328 4.470 0.020 0.000 0.230 149 S C 1.852 176.458 174.600 0.010 0.000 1.035 149 S CA 1.223 59.419 58.200 -0.007 0.000 1.014 149 S CB -0.165 63.015 63.200 -0.033 0.000 0.836 149 S HN 0.482 nan 8.310 nan 0.000 0.466 150 A N -0.108 122.729 122.820 0.030 0.000 2.208 150 A HA 0.469 4.802 4.320 0.020 0.000 0.209 150 A C 1.478 179.090 177.584 0.047 0.000 1.161 150 A CA 0.829 52.894 52.037 0.046 0.000 0.782 150 A CB -0.633 18.415 19.000 0.080 0.000 0.816 150 A HN 0.979 nan 8.150 nan 0.000 0.477 151 G N -1.597 107.228 108.800 0.043 0.000 2.165 151 G HA2 -0.127 3.845 3.960 0.020 0.000 0.226 151 G HA3 -0.127 3.845 3.960 0.020 0.000 0.226 151 G C -0.217 174.703 174.900 0.033 0.000 1.035 151 G CA 0.258 45.376 45.100 0.029 0.000 0.744 151 G HN 0.314 nan 8.290 nan 0.000 0.501 155 V N 4.630 124.426 119.914 -0.196 0.000 2.378 155 V HA 0.543 4.675 4.120 0.020 0.000 0.288 155 V C -0.109 175.783 176.094 -0.337 0.000 1.016 155 V CA -0.686 61.464 62.300 -0.251 0.000 0.840 155 V CB 1.404 33.162 31.823 -0.110 0.000 0.994 155 V HN 0.465 nan 8.190 nan 0.000 0.431 156 R N 3.284 123.454 120.500 -0.551 0.000 2.856 156 R HA 0.731 5.083 4.340 0.020 0.000 0.258 156 R C -0.775 175.346 176.300 -0.298 0.000 1.066 156 R CA -0.844 54.876 56.100 -0.633 0.000 1.045 156 R CB 2.047 31.412 30.300 -1.558 0.000 1.178 156 R HN 0.625 nan 8.270 nan 0.000 0.499 157 E N 0.802 120.950 120.200 -0.086 0.000 2.222 157 E HA 0.300 4.662 4.350 0.020 0.000 0.267 157 E C -1.325 175.440 176.600 0.274 0.000 0.884 157 E CA -0.681 55.741 56.400 0.038 0.000 0.764 157 E CB 1.683 31.370 29.700 -0.022 0.000 1.169 157 E HN 0.453 nan 8.360 nan 0.000 0.413 158 Y N 0.380 120.802 120.300 0.204 0.000 2.487 158 Y HA 0.751 5.312 4.550 0.020 0.000 0.337 158 Y C -0.303 175.663 175.900 0.109 0.000 1.076 158 Y CA -1.503 56.681 58.100 0.139 0.000 1.115 158 Y CB 0.789 39.259 38.460 0.017 0.000 1.235 158 Y HN 0.416 nan 8.280 nan 0.000 0.468 159 A N 2.496 125.476 122.820 0.266 0.000 2.440 159 A HA 0.359 4.691 4.320 0.020 0.000 0.251 159 A C -0.751 177.015 177.584 0.303 0.000 1.089 159 A CA 0.140 52.289 52.037 0.187 0.000 0.779 159 A CB -0.266 18.793 19.000 0.099 0.000 1.022 159 A HN 1.060 nan 8.150 nan 0.000 0.492 160 Y N 1.712 122.061 120.300 0.081 0.000 3.147 160 Y HA 0.227 4.789 4.550 0.021 0.000 0.219 160 Y C -0.122 175.824 175.900 0.077 0.000 1.021 160 Y CA 0.067 58.223 58.100 0.092 0.000 1.440 160 Y CB 0.119 38.602 38.460 0.040 0.000 1.472 160 Y HN 0.671 nan 8.280 nan 0.000 0.408 161 Y N 2.805 123.159 120.300 0.091 0.000 2.310 161 Y HA 0.426 4.988 4.550 0.020 0.000 0.326 161 Y C -0.828 175.037 175.900 -0.059 0.000 1.151 161 Y CA -0.981 57.117 58.100 -0.002 0.000 1.195 161 Y CB 0.931 39.455 38.460 0.106 0.000 1.210 161 Y HN 0.196 nan 8.280 nan 0.000 0.483 162 D N 4.745 124.629 120.400 -0.859 0.000 2.472 162 D HA 0.309 4.961 4.640 0.020 0.000 0.234 162 D C 0.391 175.967 176.300 -1.205 0.000 1.088 162 D CA -0.057 53.486 54.000 -0.761 0.000 0.882 162 D CB 0.918 41.456 40.800 -0.437 0.000 1.037 162 D HN 0.738 nan 8.370 nan 0.000 0.520 163 A N 3.567 125.753 122.820 -1.056 0.000 2.225 163 A HA -0.126 4.207 4.320 0.020 0.000 0.215 163 A C 1.809 179.022 177.584 -0.617 0.000 1.164 163 A CA 0.998 52.621 52.037 -0.690 0.000 0.710 163 A CB -0.204 18.672 19.000 -0.206 0.000 0.780 163 A HN 0.650 nan 8.150 nan 0.000 0.473 164 E N -0.414 119.435 120.200 -0.584 0.000 2.045 164 E HA -0.026 4.336 4.350 0.020 0.000 0.190 164 E C 1.147 177.365 176.600 -0.637 0.000 0.968 164 E CA 0.534 56.639 56.400 -0.491 0.000 0.813 164 E CB -0.027 29.487 29.700 -0.309 0.000 0.780 164 E HN 0.644 nan 8.360 nan 0.000 0.455 165 N N 0.145 118.520 118.700 -0.542 0.000 2.353 165 N HA -0.033 4.719 4.740 0.020 0.000 0.185 165 N C -0.728 174.549 175.510 -0.389 0.000 1.098 165 N CA 0.201 53.014 53.050 -0.395 0.000 0.872 165 N CB 0.417 38.766 38.487 -0.231 0.000 0.970 165 N HN 0.221 nan 8.380 nan 0.000 0.467 166 H N 0.157 118.996 119.070 -0.385 0.000 2.680 166 H HA -0.135 4.433 4.556 0.020 0.000 0.328 166 H C -0.059 175.199 175.328 -0.116 0.000 1.139 166 H CA 0.953 56.814 56.048 -0.312 0.000 1.124 166 H CB -1.705 27.658 29.762 -0.665 0.000 1.584 166 H HN 0.206 nan 8.280 nan 0.000 0.410 167 T N -0.428 114.058 114.554 -0.114 0.000 2.693 167 T HA 0.397 4.759 4.350 0.020 0.000 0.304 167 T C -0.842 173.789 174.700 -0.115 0.000 1.471 167 T CA -0.846 61.235 62.100 -0.031 0.000 0.993 167 T CB 1.684 70.522 68.868 -0.050 0.000 1.554 167 T HN 0.259 nan 8.240 nan 0.000 0.496 168 L N 2.894 124.039 121.223 -0.129 0.000 2.315 168 L HA 0.370 4.722 4.340 0.020 0.000 0.283 168 L C -0.470 176.301 176.870 -0.166 0.000 1.089 168 L CA -0.086 54.594 54.840 -0.267 0.000 0.833 168 L CB 0.630 42.509 42.059 -0.300 0.000 1.170 168 L HN 0.696 nan 8.230 nan 0.000 0.442 169 D N 4.312 124.611 120.400 -0.169 0.000 2.522 169 D HA -0.025 4.627 4.640 0.020 0.000 0.218 169 D C 0.950 177.244 176.300 -0.010 0.000 1.149 169 D CA -0.226 53.724 54.000 -0.083 0.000 0.981 169 D CB 0.198 40.936 40.800 -0.104 0.000 1.041 169 D HN 0.424 nan 8.370 nan 0.000 0.518 170 F N 1.885 121.757 119.950 -0.130 0.000 2.154 170 F HA -0.228 4.311 4.527 0.020 0.000 0.301 170 F C 1.718 177.492 175.800 -0.044 0.000 1.087 170 F CA 1.476 59.423 58.000 -0.088 0.000 1.274 170 F CB 0.238 39.191 39.000 -0.078 0.000 1.009 170 F HN 0.331 nan 8.300 nan 0.000 0.485 171 D N -0.173 120.240 120.400 0.023 0.000 2.084 171 D HA -0.147 4.505 4.640 0.020 0.000 0.196 171 D C 2.395 178.650 176.300 -0.075 0.000 0.985 171 D CA 1.543 55.520 54.000 -0.039 0.000 0.826 171 D CB -0.671 40.127 40.800 -0.003 0.000 0.978 171 D HN 0.319 nan 8.370 nan 0.000 0.456 172 A N 0.979 123.768 122.820 -0.051 0.000 1.978 172 A HA -0.163 4.169 4.320 0.020 0.000 0.220 172 A C 2.133 179.695 177.584 -0.036 0.000 1.170 172 A CA 1.010 53.024 52.037 -0.038 0.000 0.636 172 A CB -0.585 18.398 19.000 -0.029 0.000 0.810 172 A HN 0.228 nan 8.150 nan 0.000 0.448 173 L N -0.384 120.799 121.223 -0.066 0.000 1.973 173 L HA -0.092 4.261 4.340 0.020 0.000 0.208 173 L C 2.039 178.813 176.870 -0.160 0.000 1.073 173 L CA 1.821 56.625 54.840 -0.060 0.000 0.746 173 L CB -0.671 41.333 42.059 -0.090 0.000 0.891 173 L HN 0.249 nan 8.230 nan 0.000 0.433 174 I N 0.868 121.261 120.570 -0.294 0.000 2.315 174 I HA -0.287 3.896 4.170 0.020 0.000 0.251 174 I C 2.269 178.315 176.117 -0.118 0.000 1.125 174 I CA 1.076 62.232 61.300 -0.240 0.000 1.392 174 I CB -1.529 36.290 38.000 -0.301 0.000 1.065 174 I HN 0.433 nan 8.210 nan 0.000 0.424 175 N N 0.128 118.769 118.700 -0.099 0.000 2.171 175 N HA -0.098 4.654 4.740 0.020 0.000 0.184 175 N C 2.061 177.537 175.510 -0.056 0.000 1.021 175 N CA 1.618 54.632 53.050 -0.060 0.000 0.854 175 N CB -0.290 38.172 38.487 -0.042 0.000 0.994 175 N HN 0.442 nan 8.380 nan 0.000 0.426 176 S N 0.819 116.486 115.700 -0.055 0.000 2.387 176 S HA 0.028 4.511 4.470 0.020 0.000 0.226 176 S C 1.986 176.447 174.600 -0.231 0.000 1.026 176 S CA 0.497 58.664 58.200 -0.055 0.000 0.972 176 S CB -0.624 62.607 63.200 0.051 0.000 0.814 176 S HN 0.208 nan 8.310 nan 0.000 0.477 177 L N 1.834 122.883 121.223 -0.289 0.000 2.633 177 L HA 0.050 4.403 4.340 0.020 0.000 0.235 177 L C 2.265 179.014 176.870 -0.201 0.000 1.163 177 L CA 0.475 55.013 54.840 -0.503 0.000 0.859 177 L CB -0.706 41.065 42.059 -0.480 0.000 0.973 177 L HN 0.473 nan 8.230 nan 0.000 0.451 178 N N 0.147 118.787 118.700 -0.100 0.000 2.354 178 N HA -0.172 4.581 4.740 0.020 0.000 0.179 178 N C 1.570 177.063 175.510 -0.028 0.000 1.021 178 N CA 0.540 53.590 53.050 -0.000 0.000 0.887 178 N CB 0.282 38.764 38.487 -0.009 0.000 0.974 178 N HN 0.419 nan 8.380 nan 0.000 0.437 179 E N 0.807 120.941 120.200 -0.111 0.000 2.511 179 E HA 0.051 4.413 4.350 0.020 0.000 0.196 179 E C -0.153 176.434 176.600 -0.021 0.000 1.066 179 E CA -0.189 56.194 56.400 -0.029 0.000 0.871 179 E CB 0.194 29.917 29.700 0.038 0.000 0.863 179 E HN 0.185 nan 8.360 nan 0.000 0.520 180 A N 1.569 124.215 122.820 -0.291 0.000 2.328 180 A HA 0.223 4.555 4.320 0.020 0.000 0.284 180 A C -0.149 177.523 177.584 0.147 0.000 1.160 180 A CA -0.672 51.212 52.037 -0.256 0.000 0.818 180 A CB 0.489 18.758 19.000 -1.217 0.000 1.087 180 A HN 0.256 nan 8.150 nan 0.000 0.504 181 Q N 1.609 121.556 119.800 0.245 0.000 2.199 181 Q HA 0.636 4.989 4.340 0.020 0.000 0.232 181 Q C 0.105 176.283 176.000 0.297 0.000 0.969 181 Q CA -0.666 55.278 55.803 0.236 0.000 0.925 181 Q CB 0.954 29.799 28.738 0.179 0.000 1.198 181 Q HN 0.788 nan 8.270 nan 0.000 0.494 182 A N 0.204 123.156 122.820 0.220 0.000 2.511 182 A HA 0.434 4.767 4.320 0.020 0.000 0.242 182 A C 1.133 178.836 177.584 0.199 0.000 1.069 182 A CA 0.700 52.863 52.037 0.209 0.000 0.763 182 A CB -0.740 18.323 19.000 0.105 0.000 1.001 182 A HN 1.136 nan 8.150 nan 0.000 0.498 183 G N 1.800 110.734 108.800 0.223 0.000 2.176 183 G HA2 -0.166 3.806 3.960 0.020 0.000 0.232 183 G HA3 -0.166 3.806 3.960 0.020 0.000 0.232 183 G C -0.133 174.877 174.900 0.184 0.000 0.986 183 G CA 0.296 45.502 45.100 0.177 0.000 0.643 183 G HN 0.809 nan 8.290 nan 0.000 0.522 184 D N -0.032 120.509 120.400 0.236 0.000 2.225 184 D HA 0.532 5.184 4.640 0.020 0.000 0.249 184 D C 0.610 177.016 176.300 0.177 0.000 1.052 184 D CA 0.232 54.360 54.000 0.213 0.000 0.909 184 D CB 2.050 43.037 40.800 0.312 0.000 1.186 184 D HN 0.723 nan 8.370 nan 0.000 0.431 185 V N 0.881 120.863 119.914 0.114 0.000 2.481 185 V HA 0.590 4.722 4.120 0.020 0.000 0.286 185 V C -0.789 175.285 176.094 -0.033 0.000 1.042 185 V CA -0.382 61.952 62.300 0.055 0.000 0.928 185 V CB 1.531 33.367 31.823 0.021 0.000 0.986 185 V HN 0.209 nan 8.190 nan 0.000 0.462 186 V N 7.228 127.060 119.914 -0.136 0.000 2.448 186 V HA 0.446 4.579 4.120 0.020 0.000 0.295 186 V C -0.068 175.724 176.094 -0.503 0.000 1.025 186 V CA -0.513 61.547 62.300 -0.400 0.000 0.859 186 V CB 1.431 32.808 31.823 -0.744 0.000 0.988 186 V HN 0.940 nan 8.190 nan 0.000 0.431 187 L N 5.640 126.586 121.223 -0.462 0.000 2.264 187 L HA 0.630 4.983 4.340 0.020 0.000 0.289 187 L C -1.263 175.308 176.870 -0.499 0.000 1.044 187 L CA -0.057 54.542 54.840 -0.401 0.000 0.807 187 L CB 0.596 42.479 42.059 -0.294 0.000 1.192 187 L HN 0.491 nan 8.230 nan 0.000 0.425 188 F N 2.245 122.027 119.950 -0.281 0.000 2.508 188 F HA 0.390 4.929 4.527 0.020 0.000 0.325 188 F C -0.105 175.649 175.800 -0.077 0.000 1.090 188 F CA -0.686 57.157 58.000 -0.262 0.000 0.945 188 F CB 1.206 39.688 39.000 -0.862 0.000 1.156 188 F HN 0.391 nan 8.300 nan 0.000 0.463 189 H N 1.135 120.351 119.070 0.244 0.000 2.723 189 H HA 0.274 4.842 4.556 0.021 0.000 0.294 189 H C 1.183 176.793 175.328 0.471 0.000 1.079 189 H CA -0.161 56.071 56.048 0.307 0.000 1.411 189 H CB 1.193 31.124 29.762 0.281 0.000 1.439 189 H HN 0.797 nan 8.280 nan 0.000 0.474 190 G N 2.461 111.555 108.800 0.491 0.000 2.505 190 G HA2 -0.192 3.780 3.960 0.020 0.000 0.220 190 G HA3 -0.192 3.780 3.960 0.020 0.000 0.220 190 G C 0.318 175.456 174.900 0.396 0.000 1.145 190 G CA 1.198 46.414 45.100 0.192 0.000 0.761 190 G HN 0.814 nan 8.290 nan 0.000 0.571 191 C N -5.325 114.331 119.300 0.594 0.000 3.292 191 C HA 0.518 4.990 4.460 0.020 0.000 0.338 191 C C 0.329 175.622 174.990 0.504 0.000 1.323 191 C CA -0.911 58.447 59.018 0.567 0.000 1.232 191 C CB 0.666 28.727 27.740 0.534 0.000 1.517 191 C HN 0.980 nan 8.230 nan 0.000 0.470 192 C N 2.689 122.221 119.300 0.387 0.000 4.067 192 C HA -0.122 4.350 4.460 0.020 0.000 0.305 192 C C 0.568 175.700 174.990 0.236 0.000 1.305 192 C CA 1.142 60.291 59.018 0.218 0.000 2.111 192 C CB -3.284 24.469 27.740 0.020 0.000 1.339 192 C HN 1.299 nan 8.230 nan 0.000 0.668 193 H N 1.813 121.039 119.070 0.260 0.000 3.195 193 H HA -0.016 4.552 4.556 0.020 0.000 0.302 193 H C 0.545 175.974 175.328 0.170 0.000 0.950 193 H CA 1.290 57.462 56.048 0.207 0.000 1.398 193 H CB 0.504 30.320 29.762 0.090 0.000 1.377 193 H HN 0.680 nan 8.280 nan 0.000 0.572 194 N N 3.368 121.985 118.700 -0.138 0.000 2.426 194 N HA 0.235 4.987 4.740 0.020 0.000 0.257 194 N C -0.698 174.659 175.510 -0.254 0.000 1.002 194 N CA 0.003 53.018 53.050 -0.058 0.000 0.942 194 N CB 0.955 39.509 38.487 0.112 0.000 1.112 194 N HN 0.692 nan 8.380 nan 0.000 0.499 195 A N 2.477 125.252 122.820 -0.074 0.000 2.676 195 A HA 0.133 4.465 4.320 0.020 0.000 0.297 195 A C 1.307 178.813 177.584 -0.130 0.000 1.132 195 A CA -0.140 51.801 52.037 -0.160 0.000 0.972 195 A CB -0.495 18.195 19.000 -0.516 0.000 1.197 195 A HN 0.681 nan 8.150 nan 0.000 0.524 196 T N -4.400 110.323 114.554 0.281 0.000 2.978 196 T HA 0.320 4.683 4.350 0.020 0.000 0.262 196 T C 1.666 176.506 174.700 0.233 0.000 1.063 196 T CA 1.332 63.564 62.100 0.220 0.000 1.140 196 T CB -0.181 68.817 68.868 0.217 0.000 0.886 196 T HN 1.674 nan 8.240 nan 0.000 0.470 197 G N 1.373 110.345 108.800 0.286 0.000 2.159 197 G HA2 -0.200 3.773 3.960 0.020 0.000 0.256 197 G HA3 -0.200 3.773 3.960 0.020 0.000 0.256 197 G C 0.003 175.065 174.900 0.271 0.000 0.977 197 G CA 0.133 45.372 45.100 0.231 0.000 0.652 197 G HN 0.668 nan 8.290 nan 0.000 0.531 198 I N 2.176 122.936 120.570 0.317 0.000 2.304 198 I HA 0.383 4.565 4.170 0.020 0.000 0.291 198 I C -0.611 175.709 176.117 0.338 0.000 1.018 198 I CA -0.674 60.793 61.300 0.279 0.000 1.260 198 I CB 1.043 39.183 38.000 0.233 0.000 1.390 198 I HN -0.033 nan 8.210 nan 0.000 0.475 199 D N 7.751 128.319 120.400 0.280 0.000 2.269 199 D HA 0.476 5.128 4.640 0.020 0.000 0.244 199 D C -2.388 173.973 176.300 0.103 0.000 0.992 199 D CA -1.405 52.778 54.000 0.305 0.000 0.894 199 D CB 1.369 42.405 40.800 0.393 0.000 1.248 199 D HN 0.158 nan 8.370 nan 0.000 0.468 200 P HA 0.158 nan 4.420 nan 0.000 0.274 200 P C 0.065 177.218 177.300 -0.246 0.000 1.246 200 P CA -0.381 62.493 63.100 -0.376 0.000 0.795 200 P CB 0.296 31.453 31.700 -0.905 0.000 1.006 201 T N -1.728 112.705 114.554 -0.202 0.000 2.816 201 T HA 0.156 4.519 4.350 0.020 0.000 0.282 201 T C 1.294 176.056 174.700 0.104 0.000 0.993 201 T CA -0.771 61.317 62.100 -0.020 0.000 0.994 201 T CB 0.260 69.091 68.868 -0.063 0.000 1.025 201 T HN 0.274 nan 8.240 nan 0.000 0.529 202 L N 0.220 121.573 121.223 0.217 0.000 2.042 202 L HA -0.128 4.224 4.340 0.020 0.000 0.210 202 L C 2.678 179.670 176.870 0.202 0.000 1.076 202 L CA 1.938 56.954 54.840 0.293 0.000 0.749 202 L CB -0.553 41.616 42.059 0.183 0.000 0.893 202 L HN 0.854 nan 8.230 nan 0.000 0.432 203 E N -0.788 119.458 120.200 0.076 0.000 2.150 203 E HA -0.253 4.110 4.350 0.020 0.000 0.193 203 E C 2.121 178.708 176.600 -0.022 0.000 0.985 203 E CA 0.964 57.379 56.400 0.024 0.000 0.814 203 E CB 0.036 29.722 29.700 -0.024 0.000 0.752 203 E HN 0.621 nan 8.360 nan 0.000 0.466 204 Q N -0.498 119.213 119.800 -0.148 0.000 2.123 204 Q HA -0.145 4.208 4.340 0.020 0.000 0.199 204 Q C 1.737 177.761 176.000 0.040 0.000 0.966 204 Q CA 1.128 56.720 55.803 -0.352 0.000 0.845 204 Q CB -0.078 28.213 28.738 -0.745 0.000 0.907 204 Q HN 0.384 nan 8.270 nan 0.000 0.439 205 W N 1.051 122.429 121.300 0.130 0.000 2.355 205 W HA -0.222 4.450 4.660 0.021 0.000 0.309 205 W C 2.336 178.974 176.519 0.198 0.000 1.206 205 W CA 0.893 58.386 57.345 0.248 0.000 1.284 205 W CB 0.038 29.634 29.460 0.227 0.000 1.145 205 W HN 0.225 nan 8.180 nan 0.000 0.502 206 Q N -0.752 119.255 119.800 0.345 0.000 2.124 206 Q HA -0.177 4.176 4.340 0.020 0.000 0.202 206 Q C 2.046 178.110 176.000 0.107 0.000 0.977 206 Q CA 2.238 58.140 55.803 0.165 0.000 0.850 206 Q CB -0.441 28.364 28.738 0.111 0.000 0.901 206 Q HN 0.173 nan 8.270 nan 0.000 0.429 207 T N 0.752 115.404 114.554 0.164 0.000 2.737 207 T HA -0.083 4.280 4.350 0.020 0.000 0.265 207 T C 1.728 176.533 174.700 0.174 0.000 1.038 207 T CA 0.841 63.046 62.100 0.176 0.000 1.144 207 T CB -0.151 68.896 68.868 0.299 0.000 0.866 207 T HN 0.187 nan 8.240 nan 0.000 0.434 208 L N 0.730 122.128 121.223 0.290 0.000 2.083 208 L HA -0.080 4.272 4.340 0.020 0.000 0.209 208 L C 2.988 179.878 176.870 0.032 0.000 1.083 208 L CA 1.097 56.112 54.840 0.293 0.000 0.752 208 L CB -0.622 41.730 42.059 0.489 0.000 0.899 208 L HN 0.241 nan 8.230 nan 0.000 0.433 209 A N -0.546 122.086 122.820 -0.314 0.000 1.898 209 A HA -0.251 4.081 4.320 0.020 0.000 0.216 209 A C 2.228 179.627 177.584 -0.309 0.000 1.181 209 A CA 1.540 53.095 52.037 -0.802 0.000 0.620 209 A CB -0.445 18.105 19.000 -0.750 0.000 0.819 209 A HN 0.405 nan 8.150 nan 0.000 0.442 210 Q N -1.193 118.499 119.800 -0.179 0.000 2.050 210 Q HA -0.148 4.204 4.340 0.020 0.000 0.202 210 Q C 2.071 177.960 176.000 -0.185 0.000 0.980 210 Q CA 1.568 57.280 55.803 -0.151 0.000 0.840 210 Q CB -0.276 28.410 28.738 -0.087 0.000 0.898 210 Q HN 0.582 nan 8.270 nan 0.000 0.424 211 L N -0.019 121.105 121.223 -0.165 0.000 2.046 211 L HA -0.188 4.164 4.340 0.020 0.000 0.208 211 L C 2.308 178.877 176.870 -0.502 0.000 1.077 211 L CA 2.086 56.764 54.840 -0.271 0.000 0.747 211 L CB -0.897 41.053 42.059 -0.182 0.000 0.896 211 L HN 0.146 nan 8.230 nan 0.000 0.432 212 S N -1.363 114.144 115.700 -0.321 0.000 2.365 212 S HA -0.191 4.292 4.470 0.020 0.000 0.225 212 S C 1.997 176.446 174.600 -0.253 0.000 1.039 212 S CA 1.788 59.868 58.200 -0.201 0.000 1.033 212 S CB -0.518 63.008 63.200 0.544 0.000 0.887 212 S HN 0.306 nan 8.310 nan 0.000 0.447 213 V N 1.777 121.514 119.914 -0.295 0.000 2.343 213 V HA -0.130 4.002 4.120 0.020 0.000 0.247 213 V C 2.621 178.546 176.094 -0.283 0.000 1.051 213 V CA 2.260 64.342 62.300 -0.362 0.000 1.036 213 V CB -0.783 30.796 31.823 -0.406 0.000 0.654 213 V HN 0.628 nan 8.190 nan 0.000 0.451 214 E N 0.011 120.031 120.200 -0.300 0.000 2.110 214 E HA -0.268 4.095 4.350 0.020 0.000 0.193 214 E C 2.034 178.453 176.600 -0.302 0.000 0.988 214 E CA 1.289 57.532 56.400 -0.261 0.000 0.804 214 E CB 0.064 29.619 29.700 -0.241 0.000 0.745 214 E HN 0.412 nan 8.360 nan 0.000 0.458 215 K N -0.882 119.213 120.400 -0.508 0.000 2.400 215 K HA 0.094 4.426 4.320 0.020 0.000 0.194 215 K C 0.656 177.039 176.600 -0.362 0.000 1.033 215 K CA 0.709 56.648 56.287 -0.580 0.000 1.021 215 K CB 0.619 32.386 32.500 -1.222 0.000 0.808 215 K HN 0.281 nan 8.250 nan 0.000 0.505 216 G N 0.563 109.214 108.800 -0.249 0.000 2.212 216 G HA2 -0.185 3.788 3.960 0.020 0.000 0.255 216 G HA3 -0.185 3.788 3.960 0.020 0.000 0.255 216 G C -0.578 174.443 174.900 0.202 0.000 1.062 216 G CA -0.231 44.862 45.100 -0.012 0.000 0.815 216 G HN 0.046 nan 8.290 nan 0.000 0.497 217 W N -1.193 120.190 121.300 0.138 0.000 2.283 217 W HA 0.710 5.381 4.660 0.019 0.000 0.341 217 W C 0.275 176.942 176.519 0.247 0.000 1.206 217 W CA -1.616 55.833 57.345 0.173 0.000 1.294 217 W CB 0.755 30.329 29.460 0.190 0.000 1.154 217 W HN 0.245 nan 8.180 nan 0.000 0.613 218 L N 5.336 126.834 121.223 0.458 0.000 2.295 218 L HA 0.474 4.827 4.340 0.020 0.000 0.281 218 L C -2.363 174.710 176.870 0.338 0.000 1.018 218 L CA -2.157 52.903 54.840 0.367 0.000 0.841 218 L CB 0.739 42.960 42.059 0.271 0.000 1.218 218 L HN -0.028 nan 8.230 nan 0.000 0.424 219 P HA 0.194 nan 4.420 nan 0.000 0.276 219 P C -1.129 176.341 177.300 0.284 0.000 1.235 219 P CA 0.029 63.355 63.100 0.377 0.000 0.772 219 P CB 0.943 32.908 31.700 0.443 0.000 0.871 220 L N 4.366 125.695 121.223 0.176 0.000 2.377 220 L HA 0.476 4.829 4.340 0.020 0.000 0.270 220 L C -1.127 175.812 176.870 0.114 0.000 0.991 220 L CA -0.835 54.113 54.840 0.180 0.000 0.851 220 L CB 0.418 42.557 42.059 0.133 0.000 1.218 220 L HN 0.155 nan 8.230 nan 0.000 0.420 221 F N 2.883 122.893 119.950 0.099 0.000 2.404 221 F HA 0.268 4.806 4.527 0.019 0.000 0.345 221 F C 0.466 176.316 175.800 0.083 0.000 1.110 221 F CA -0.168 57.865 58.000 0.054 0.000 1.130 221 F CB 1.120 40.056 39.000 -0.107 0.000 1.129 221 F HN 0.381 nan 8.300 nan 0.000 0.500 222 D N 4.392 124.917 120.400 0.209 0.000 2.454 222 D HA 0.121 4.773 4.640 0.020 0.000 0.225 222 D C -1.352 175.093 176.300 0.242 0.000 1.081 222 D CA -0.209 53.890 54.000 0.166 0.000 0.864 222 D CB 0.173 41.009 40.800 0.060 0.000 1.040 222 D HN 0.142 nan 8.370 nan 0.000 0.517 223 F N 3.413 123.390 119.950 0.046 0.000 2.310 223 F HA 0.493 5.032 4.527 0.020 0.000 0.365 223 F C 0.465 176.198 175.800 -0.112 0.000 1.080 223 F CA -1.374 56.637 58.000 0.019 0.000 1.187 223 F CB 0.735 39.724 39.000 -0.018 0.000 1.465 223 F HN 0.466 nan 8.300 nan 0.000 0.496 224 A N 3.701 126.511 122.820 -0.018 0.000 2.343 224 A HA 0.172 4.504 4.320 0.020 0.000 0.223 224 A C -0.161 176.999 177.584 -0.708 0.000 1.214 224 A CA 0.229 51.997 52.037 -0.449 0.000 0.900 224 A CB -0.228 18.381 19.000 -0.652 0.000 0.942 224 A HN 0.531 nan 8.150 nan 0.000 0.507 225 Y N 0.039 120.319 120.300 -0.034 0.000 2.698 225 Y HA 0.305 4.868 4.550 0.021 0.000 0.261 225 Y C 0.575 176.555 175.900 0.133 0.000 1.104 225 Y CA -0.737 57.398 58.100 0.060 0.000 1.145 225 Y CB -0.020 38.462 38.460 0.037 0.000 1.191 225 Y HN 0.363 nan 8.280 nan 0.000 0.564 226 Q N 1.020 120.740 119.800 -0.134 0.000 2.247 226 Q HA 0.298 4.651 4.340 0.020 0.000 0.288 226 Q C 1.181 177.182 176.000 0.002 0.000 1.079 226 Q CA 1.540 57.195 55.803 -0.246 0.000 0.932 226 Q CB 0.235 28.511 28.738 -0.769 0.000 1.133 226 Q HN 0.812 nan 8.270 nan 0.000 0.377 227 G N 3.342 112.156 108.800 0.023 0.000 2.176 227 G HA2 -0.269 3.703 3.960 0.020 0.000 0.232 227 G HA3 -0.269 3.703 3.960 0.020 0.000 0.232 227 G C 0.096 174.880 174.900 -0.195 0.000 0.986 227 G CA 0.101 45.131 45.100 -0.117 0.000 0.643 227 G HN 0.668 nan 8.290 nan 0.000 0.522 228 F N 0.800 120.770 119.950 0.032 0.000 2.714 228 F HA 0.552 5.091 4.527 0.020 0.000 0.294 228 F C 2.457 178.289 175.800 0.054 0.000 1.120 228 F CA 1.404 59.432 58.000 0.047 0.000 1.398 228 F CB 0.266 39.341 39.000 0.124 0.000 1.120 228 F HN 0.321 nan 8.300 nan 0.000 0.589 229 A N -0.001 122.961 122.820 0.236 0.000 1.896 229 A HA 0.145 4.477 4.320 0.020 0.000 0.213 229 A C 2.022 179.674 177.584 0.114 0.000 1.306 229 A CA 0.953 53.104 52.037 0.190 0.000 0.626 229 A CB -0.117 19.022 19.000 0.231 0.000 0.994 229 A HN 0.228 nan 8.150 nan 0.000 0.475 230 R N -2.589 117.966 120.500 0.092 0.000 2.320 230 R HA 0.407 4.759 4.340 0.020 0.000 0.193 230 R C 0.585 176.883 176.300 -0.003 0.000 0.885 230 R CA 0.738 56.867 56.100 0.048 0.000 1.085 230 R CB 1.252 31.595 30.300 0.070 0.000 1.253 230 R HN 0.662 nan 8.270 nan 0.000 0.636 234 E N 0.713 120.923 120.200 0.016 0.000 2.106 234 E HA -0.165 4.197 4.350 0.020 0.000 0.192 234 E C 1.570 178.201 176.600 0.052 0.000 0.984 234 E CA 1.423 57.844 56.400 0.035 0.000 0.806 234 E CB 0.291 30.003 29.700 0.020 0.000 0.750 234 E HN 0.484 nan 8.360 nan 0.000 0.458 235 E N 1.277 121.508 120.200 0.051 0.000 2.023 235 E HA -0.168 4.194 4.350 0.020 0.000 0.196 235 E C 1.657 178.322 176.600 0.109 0.000 1.003 235 E CA 1.375 57.817 56.400 0.071 0.000 0.809 235 E CB -0.194 29.547 29.700 0.067 0.000 0.755 235 E HN 0.146 nan 8.360 nan 0.000 0.449 236 D N -0.248 120.241 120.400 0.149 0.000 2.357 236 D HA -0.144 4.509 4.640 0.020 0.000 0.216 236 D C 1.149 177.610 176.300 0.267 0.000 0.973 236 D CA 1.181 55.328 54.000 0.246 0.000 0.912 236 D CB -0.150 40.826 40.800 0.293 0.000 0.900 236 D HN 0.241 nan 8.370 nan 0.000 0.501 237 A N 0.047 122.970 122.820 0.173 0.000 2.308 237 A HA 0.041 4.374 4.320 0.020 0.000 0.217 237 A C 1.827 179.321 177.584 -0.149 0.000 1.216 237 A CA -0.048 52.013 52.037 0.040 0.000 0.864 237 A CB 0.002 19.071 19.000 0.116 0.000 0.902 237 A HN 0.079 nan 8.150 nan 0.000 0.499 238 E N 0.291 120.437 120.200 -0.091 0.000 2.065 238 E HA -0.209 4.153 4.350 0.020 0.000 0.201 238 E C 2.116 178.545 176.600 -0.284 0.000 1.016 238 E CA 1.217 57.554 56.400 -0.105 0.000 0.818 238 E CB -0.385 29.319 29.700 0.006 0.000 0.749 238 E HN 0.582 nan 8.360 nan 0.000 0.453 239 G N 1.795 110.213 108.800 -0.637 0.000 2.545 239 G HA2 -0.311 3.661 3.960 0.020 0.000 0.217 239 G HA3 -0.311 3.661 3.960 0.020 0.000 0.217 239 G C 1.572 175.916 174.900 -0.927 0.000 1.218 239 G CA 1.137 45.408 45.100 -1.382 0.000 0.787 239 G HN 0.233 nan 8.290 nan 0.000 0.571 240 L N 0.550 121.076 121.223 -1.162 0.000 2.043 240 L HA -0.035 4.317 4.340 0.020 0.000 0.212 240 L C 2.778 179.351 176.870 -0.495 0.000 1.075 240 L CA 2.191 56.271 54.840 -1.266 0.000 0.752 240 L CB -0.609 40.669 42.059 -1.301 0.000 0.891 240 L HN 0.159 nan 8.230 nan 0.000 0.432 241 R N -0.342 119.978 120.500 -0.300 0.000 2.120 241 R HA -0.042 4.310 4.340 0.020 0.000 0.234 241 R C 2.335 178.612 176.300 -0.037 0.000 1.123 241 R CA 1.350 57.401 56.100 -0.082 0.000 0.975 241 R CB -0.658 29.620 30.300 -0.038 0.000 0.866 241 R HN 0.609 nan 8.270 nan 0.000 0.446 242 A N -0.250 122.547 122.820 -0.039 0.000 1.898 242 A HA -0.137 4.195 4.320 0.020 0.000 0.216 242 A C 1.820 179.463 177.584 0.098 0.000 1.181 242 A CA 1.140 53.208 52.037 0.051 0.000 0.620 242 A CB -0.539 18.532 19.000 0.117 0.000 0.819 242 A HN 0.232 nan 8.150 nan 0.000 0.442 243 F N 0.158 120.055 119.950 -0.088 0.000 2.113 243 F HA -0.029 4.510 4.527 0.019 0.000 0.297 243 F C 2.806 178.627 175.800 0.034 0.000 1.103 243 F CA 0.869 58.867 58.000 -0.002 0.000 1.248 243 F CB -0.662 38.281 39.000 -0.096 0.000 0.999 243 F HN 0.247 nan 8.300 nan 0.000 0.475 244 A N -0.146 122.740 122.820 0.110 0.000 1.978 244 A HA -0.124 4.208 4.320 0.020 0.000 0.220 244 A C 2.322 179.907 177.584 0.001 0.000 1.170 244 A CA 1.770 53.810 52.037 0.006 0.000 0.636 244 A CB -1.262 17.670 19.000 -0.114 0.000 0.810 244 A HN 0.308 nan 8.150 nan 0.000 0.448 245 A N -1.145 121.685 122.820 0.018 0.000 2.119 245 A HA 0.120 4.453 4.320 0.020 0.000 0.217 245 A C 2.042 179.632 177.584 0.010 0.000 1.153 245 A CA 1.402 53.438 52.037 -0.001 0.000 0.692 245 A CB -0.353 18.645 19.000 -0.003 0.000 0.799 245 A HN 0.546 nan 8.150 nan 0.000 0.458 246 M N -1.617 118.019 119.600 0.060 0.000 2.491 246 M HA 0.191 4.683 4.480 0.020 0.000 0.259 246 M C -0.041 176.245 176.300 -0.023 0.000 1.163 246 M CA 0.186 55.489 55.300 0.005 0.000 1.109 246 M CB -0.030 32.540 32.600 -0.051 0.000 1.353 246 M HN 0.314 nan 8.290 nan 0.000 0.500 247 H N 0.690 119.760 119.070 0.001 0.000 2.496 247 H HA 0.314 4.882 4.556 0.019 0.000 0.342 247 H C 0.775 176.117 175.328 0.023 0.000 1.170 247 H CA -0.168 55.905 56.048 0.041 0.000 1.274 247 H CB 1.278 31.118 29.762 0.130 0.000 1.538 247 H HN -0.138 nan 8.280 nan 0.000 0.542 248 K N 0.830 121.317 120.400 0.146 0.000 2.168 248 K HA 0.094 4.427 4.320 0.020 0.000 0.201 248 K C -0.233 176.440 176.600 0.121 0.000 1.049 248 K CA 0.767 57.108 56.287 0.089 0.000 0.974 248 K CB 0.476 33.013 32.500 0.061 0.000 0.792 248 K HN 0.659 nan 8.250 nan 0.000 0.463 249 E N 0.616 120.931 120.200 0.192 0.000 2.227 249 E HA 0.572 4.934 4.350 0.020 0.000 0.268 249 E C -1.011 175.734 176.600 0.242 0.000 0.907 249 E CA -0.559 55.961 56.400 0.199 0.000 0.786 249 E CB 2.489 32.311 29.700 0.204 0.000 1.191 249 E HN -0.034 nan 8.360 nan 0.000 0.411 250 L N 2.094 123.442 121.223 0.209 0.000 2.724 250 L HA 0.532 4.884 4.340 0.020 0.000 0.258 250 L C -2.086 174.919 176.870 0.226 0.000 0.967 250 L CA -0.482 54.490 54.840 0.221 0.000 0.891 250 L CB 1.533 43.697 42.059 0.175 0.000 1.456 250 L HN 0.614 nan 8.230 nan 0.000 0.416 251 I N 3.628 124.352 120.570 0.257 0.000 2.533 251 I HA 0.588 4.770 4.170 0.020 0.000 0.290 251 I C -1.079 175.196 176.117 0.264 0.000 1.056 251 I CA -0.898 60.550 61.300 0.247 0.000 1.057 251 I CB 2.183 40.336 38.000 0.255 0.000 1.240 251 I HN 0.246 nan 8.210 nan 0.000 0.423 252 V N 4.579 124.630 119.914 0.227 0.000 2.531 252 V HA 0.663 4.796 4.120 0.020 0.000 0.301 252 V C -0.060 176.139 176.094 0.175 0.000 1.034 252 V CA -0.623 61.802 62.300 0.209 0.000 0.865 252 V CB 1.723 33.628 31.823 0.137 0.000 0.995 252 V HN 0.809 nan 8.190 nan 0.000 0.424 253 A N 3.603 126.535 122.820 0.187 0.000 2.316 253 A HA 0.780 5.112 4.320 0.020 0.000 0.324 253 A C 0.220 177.863 177.584 0.098 0.000 1.375 253 A CA -0.397 51.727 52.037 0.144 0.000 0.882 253 A CB 0.548 19.649 19.000 0.168 0.000 1.152 253 A HN 0.947 nan 8.150 nan 0.000 0.512 254 S N 1.358 117.071 115.700 0.023 0.000 2.638 254 S HA 0.833 5.316 4.470 0.020 0.000 0.298 254 S C 0.004 174.473 174.600 -0.218 0.000 1.111 254 S CA -0.546 57.584 58.200 -0.116 0.000 1.027 254 S CB 1.704 64.765 63.200 -0.232 0.000 1.064 254 S HN 1.107 nan 8.310 nan 0.000 0.525 255 S N 0.072 115.553 115.700 -0.365 0.000 2.548 255 S HA 0.604 5.087 4.470 0.020 0.000 0.286 255 S C -1.403 172.926 174.600 -0.452 0.000 1.098 255 S CA -0.624 57.384 58.200 -0.320 0.000 0.930 255 S CB 0.819 63.862 63.200 -0.262 0.000 1.070 255 S HN 0.691 nan 8.310 nan 0.000 0.480 256 Y N 1.708 121.948 120.300 -0.100 0.000 2.612 256 Y HA 0.386 4.947 4.550 0.019 0.000 0.250 256 Y C 1.349 177.200 175.900 -0.081 0.000 1.175 256 Y CA -0.362 57.699 58.100 -0.064 0.000 1.205 256 Y CB 0.298 38.650 38.460 -0.179 0.000 1.201 256 Y HN 0.498 nan 8.280 nan 0.000 0.532 260 F N 1.261 121.296 119.950 0.142 0.000 2.706 260 F HA 0.561 5.101 4.527 0.022 0.000 0.313 260 F C 1.594 177.362 175.800 -0.054 0.000 1.096 260 F CA 0.373 58.403 58.000 0.050 0.000 1.219 260 F CB 0.956 39.879 39.000 -0.129 0.000 1.051 260 F HN 0.241 nan 8.300 nan 0.000 0.568 261 G N 1.126 109.902 108.800 -0.039 0.000 2.283 261 G HA2 -0.296 3.676 3.960 0.020 0.000 0.280 261 G HA3 -0.296 3.676 3.960 0.020 0.000 0.280 261 G C 0.434 175.201 174.900 -0.223 0.000 1.029 261 G CA 0.174 45.137 45.100 -0.229 0.000 0.840 261 G HN 0.198 nan 8.290 nan 0.000 0.505 262 L N 0.236 121.321 121.223 -0.230 0.000 2.851 262 L HA 0.405 4.757 4.340 0.020 0.000 0.237 262 L C 1.970 178.799 176.870 -0.069 0.000 1.257 262 L CA -1.065 53.724 54.840 -0.085 0.000 1.061 262 L CB -1.460 40.569 42.059 -0.050 0.000 1.372 262 L HN 0.374 nan 8.230 nan 0.000 0.493 263 Y N 0.719 121.064 120.300 0.076 0.000 1.967 263 Y HA -0.409 4.154 4.550 0.020 0.000 0.255 263 Y C 2.285 178.205 175.900 0.033 0.000 1.197 263 Y CA 2.259 60.389 58.100 0.051 0.000 1.088 263 Y CB -0.961 37.534 38.460 0.059 0.000 0.917 263 Y HN 0.566 nan 8.280 nan 0.000 0.497 264 N N -0.083 118.748 118.700 0.219 0.000 2.550 264 N HA -0.119 4.633 4.740 0.020 0.000 0.186 264 N C 0.763 176.311 175.510 0.065 0.000 1.110 264 N CA 1.200 54.321 53.050 0.118 0.000 0.912 264 N CB -0.472 38.075 38.487 0.099 0.000 0.968 264 N HN 0.436 nan 8.380 nan 0.000 0.448 265 E N 0.501 120.734 120.200 0.055 0.000 2.489 265 E HA 0.037 4.399 4.350 0.020 0.000 0.193 265 E C -0.262 176.323 176.600 -0.024 0.000 1.057 265 E CA -0.079 56.336 56.400 0.025 0.000 0.866 265 E CB 0.042 29.769 29.700 0.044 0.000 0.916 265 E HN 0.191 nan 8.360 nan 0.000 0.500 266 R N -0.084 120.406 120.500 -0.017 0.000 2.877 266 R HA -0.125 4.228 4.340 0.020 0.000 0.275 266 R C -0.767 175.485 176.300 -0.080 0.000 0.924 266 R CA 0.240 56.312 56.100 -0.046 0.000 0.715 266 R CB -3.010 27.246 30.300 -0.074 0.000 1.761 266 R HN -0.075 nan 8.270 nan 0.000 0.498 267 V N 0.541 120.427 119.914 -0.045 0.000 2.376 267 V HA 0.884 5.016 4.120 0.020 0.000 0.287 267 V C 1.049 177.226 176.094 0.139 0.000 1.015 267 V CA -0.025 62.259 62.300 -0.027 0.000 0.834 267 V CB 2.094 33.879 31.823 -0.063 0.000 1.001 267 V HN 0.754 nan 8.190 nan 0.000 0.428 268 G N 2.744 111.636 108.800 0.153 0.000 2.721 268 G HA2 0.932 4.904 3.960 0.020 0.000 0.296 268 G HA3 0.932 4.904 3.960 0.020 0.000 0.296 268 G C -1.419 173.648 174.900 0.278 0.000 1.383 268 G CA -0.152 45.056 45.100 0.181 0.000 0.788 268 G HN 1.145 nan 8.290 nan 0.000 0.500 269 A N -1.707 121.229 122.820 0.194 0.000 2.572 269 A HA 0.670 5.003 4.320 0.020 0.000 0.295 269 A C -1.242 176.432 177.584 0.150 0.000 1.072 269 A CA -0.329 51.850 52.037 0.236 0.000 0.691 269 A CB 1.488 20.660 19.000 0.287 0.000 1.291 269 A HN 1.874 nan 8.150 nan 0.000 0.404 270 C N 1.802 121.207 119.300 0.175 0.000 2.316 270 C HA 0.779 5.252 4.460 0.020 0.000 0.324 270 C C -0.118 174.973 174.990 0.168 0.000 1.226 270 C CA -0.000 59.115 59.018 0.162 0.000 1.450 270 C CB -0.436 27.401 27.740 0.161 0.000 2.123 270 C HN 0.813 nan 8.230 nan 0.000 0.454 271 T N 6.863 121.502 114.554 0.142 0.000 2.794 271 T HA 0.428 4.790 4.350 0.020 0.000 0.280 271 T C -0.510 174.279 174.700 0.148 0.000 0.987 271 T CA -0.296 61.884 62.100 0.134 0.000 0.993 271 T CB 1.143 70.087 68.868 0.126 0.000 0.939 271 T HN 0.639 nan 8.240 nan 0.000 0.449 272 L N 4.052 125.336 121.223 0.102 0.000 2.307 272 L HA 0.659 5.012 4.340 0.020 0.000 0.284 272 L C -1.025 175.890 176.870 0.075 0.000 1.023 272 L CA -0.794 54.099 54.840 0.088 0.000 0.810 272 L CB 1.423 43.515 42.059 0.055 0.000 1.231 272 L HN 0.409 nan 8.230 nan 0.000 0.423 273 V N 4.009 123.984 119.914 0.101 0.000 2.487 273 V HA 0.721 4.853 4.120 0.020 0.000 0.298 273 V C 0.125 176.265 176.094 0.077 0.000 1.028 273 V CA -0.476 61.856 62.300 0.053 0.000 0.860 273 V CB 1.459 33.288 31.823 0.008 0.000 0.991 273 V HN 0.905 nan 8.190 nan 0.000 0.427 274 A N 3.413 126.263 122.820 0.050 0.000 2.389 274 A HA 0.941 5.274 4.320 0.020 0.000 0.293 274 A C 1.190 178.800 177.584 0.042 0.000 1.186 274 A CA 0.096 52.175 52.037 0.071 0.000 0.828 274 A CB 1.265 20.314 19.000 0.082 0.000 1.369 274 A HN 1.112 nan 8.150 nan 0.000 0.446 275 A N -0.578 122.271 122.820 0.049 0.000 1.898 275 A HA 0.238 4.570 4.320 0.020 0.000 0.216 275 A C 0.596 178.188 177.584 0.014 0.000 1.181 275 A CA 2.248 54.303 52.037 0.030 0.000 0.620 275 A CB -0.661 18.360 19.000 0.035 0.000 0.819 275 A HN 0.987 nan 8.150 nan 0.000 0.442 276 D N -4.130 116.282 120.400 0.019 0.000 2.652 276 D HA 0.383 5.036 4.640 0.020 0.000 0.285 276 D C 0.640 176.947 176.300 0.012 0.000 1.173 276 D CA 0.117 54.123 54.000 0.010 0.000 0.981 276 D CB 0.551 41.359 40.800 0.013 0.000 1.440 276 D HN -0.092 nan 8.370 nan 0.000 0.485 277 S N -0.922 114.782 115.700 0.007 0.000 2.356 277 S HA -0.241 4.241 4.470 0.020 0.000 0.223 277 S C 1.491 176.105 174.600 0.023 0.000 1.032 277 S CA 1.736 59.940 58.200 0.007 0.000 1.005 277 S CB -0.514 62.687 63.200 0.002 0.000 0.867 277 S HN 0.515 nan 8.310 nan 0.000 0.449 278 E N -0.041 120.176 120.200 0.028 0.000 2.085 278 E HA -0.137 4.226 4.350 0.020 0.000 0.194 278 E C 1.961 178.594 176.600 0.055 0.000 0.994 278 E CA 1.762 58.185 56.400 0.039 0.000 0.801 278 E CB -0.469 29.251 29.700 0.035 0.000 0.743 278 E HN 0.646 nan 8.360 nan 0.000 0.453 279 T N 0.649 115.236 114.554 0.055 0.000 2.737 279 T HA -0.121 4.241 4.350 0.020 0.000 0.265 279 T C 1.919 176.677 174.700 0.096 0.000 1.038 279 T CA 1.178 63.323 62.100 0.075 0.000 1.144 279 T CB -0.391 68.519 68.868 0.070 0.000 0.866 279 T HN 0.056 nan 8.240 nan 0.000 0.434 280 V N 1.821 121.780 119.914 0.075 0.000 2.407 280 V HA -0.171 3.961 4.120 0.020 0.000 0.248 280 V C 2.064 178.225 176.094 0.112 0.000 1.055 280 V CA 1.939 64.286 62.300 0.078 0.000 1.049 280 V CB -0.525 31.307 31.823 0.016 0.000 0.662 280 V HN 0.369 nan 8.190 nan 0.000 0.455 281 D N -0.259 120.197 120.400 0.093 0.000 2.097 281 D HA -0.191 4.461 4.640 0.020 0.000 0.195 281 D C 2.247 178.646 176.300 0.165 0.000 0.989 281 D CA 1.739 55.817 54.000 0.129 0.000 0.827 281 D CB -0.315 40.536 40.800 0.085 0.000 0.966 281 D HN 0.437 nan 8.370 nan 0.000 0.456 282 R N 0.634 121.212 120.500 0.130 0.000 2.091 282 R HA -0.100 4.252 4.340 0.020 0.000 0.238 282 R C 2.051 178.453 176.300 0.169 0.000 1.136 282 R CA 1.640 57.816 56.100 0.127 0.000 0.959 282 R CB -0.161 30.201 30.300 0.102 0.000 0.856 282 R HN 0.109 nan 8.270 nan 0.000 0.437 283 A N -0.057 122.887 122.820 0.207 0.000 1.929 283 A HA -0.125 4.208 4.320 0.020 0.000 0.216 283 A C 1.942 179.683 177.584 0.261 0.000 1.176 283 A CA 0.900 53.115 52.037 0.297 0.000 0.628 283 A CB -0.673 18.527 19.000 0.333 0.000 0.816 283 A HN 0.494 nan 8.150 nan 0.000 0.444 284 F N 1.927 121.891 119.950 0.024 0.000 2.216 284 F HA -0.170 4.368 4.527 0.019 0.000 0.300 284 F C 2.760 178.558 175.800 -0.003 0.000 1.085 284 F CA 1.494 59.466 58.000 -0.047 0.000 1.326 284 F CB -0.351 38.635 39.000 -0.023 0.000 1.027 284 F HN 0.340 nan 8.300 nan 0.000 0.497 285 S N -0.605 115.132 115.700 0.061 0.000 2.382 285 S HA -0.223 4.259 4.470 0.020 0.000 0.228 285 S C 1.859 176.439 174.600 -0.033 0.000 1.027 285 S CA 1.123 59.310 58.200 -0.021 0.000 0.991 285 S CB -0.585 62.644 63.200 0.050 0.000 0.823 285 S HN 0.474 nan 8.310 nan 0.000 0.469 286 Q N 0.259 120.104 119.800 0.076 0.000 2.311 286 Q HA 0.161 4.513 4.340 0.020 0.000 0.203 286 Q C 2.014 178.104 176.000 0.150 0.000 0.954 286 Q CA 0.965 56.855 55.803 0.146 0.000 0.885 286 Q CB -0.345 28.554 28.738 0.268 0.000 0.963 286 Q HN 0.762 nan 8.270 nan 0.000 0.471 287 M N 0.228 119.815 119.600 -0.022 0.000 2.236 287 M HA -0.102 4.390 4.480 0.020 0.000 0.266 287 M C 1.617 177.754 176.300 -0.272 0.000 1.070 287 M CA 1.309 56.490 55.300 -0.199 0.000 1.137 287 M CB 0.203 32.487 32.600 -0.527 0.000 1.378 287 M HN -0.064 nan 8.290 nan 0.000 0.426 288 K N 0.243 120.411 120.400 -0.388 0.000 2.103 288 K HA -0.030 4.302 4.320 0.020 0.000 0.204 288 K C 2.016 178.498 176.600 -0.197 0.000 1.052 288 K CA 1.251 57.333 56.287 -0.341 0.000 0.945 288 K CB -0.264 32.022 32.500 -0.356 0.000 0.722 288 K HN 0.411 nan 8.250 nan 0.000 0.443 289 A N 1.786 124.530 122.820 -0.128 0.000 1.940 289 A HA -0.145 4.188 4.320 0.020 0.000 0.219 289 A C 2.389 179.922 177.584 -0.085 0.000 1.176 289 A CA 1.916 53.903 52.037 -0.083 0.000 0.631 289 A CB -0.609 18.370 19.000 -0.034 0.000 0.814 289 A HN 0.333 nan 8.150 nan 0.000 0.446 290 A N -0.445 122.340 122.820 -0.059 0.000 1.969 290 A HA -0.022 4.311 4.320 0.020 0.000 0.218 290 A C 2.091 179.591 177.584 -0.141 0.000 1.169 290 A CA 1.455 53.464 52.037 -0.047 0.000 0.635 290 A CB -0.506 18.520 19.000 0.044 0.000 0.810 290 A HN 0.493 nan 8.150 nan 0.000 0.445 291 I N -1.302 119.138 120.570 -0.217 0.000 2.233 291 I HA -0.179 4.003 4.170 0.020 0.000 0.243 291 I C 2.598 178.434 176.117 -0.469 0.000 1.093 291 I CA 1.444 62.489 61.300 -0.425 0.000 1.380 291 I CB -0.176 37.597 38.000 -0.378 0.000 1.067 291 I HN 0.292 nan 8.210 nan 0.000 0.413 292 R N 1.308 121.635 120.500 -0.289 0.000 2.105 292 R HA -0.154 4.198 4.340 0.020 0.000 0.239 292 R C 2.010 178.197 176.300 -0.189 0.000 1.135 292 R CA 1.690 57.655 56.100 -0.224 0.000 0.967 292 R CB -0.274 29.932 30.300 -0.156 0.000 0.861 292 R HN 0.375 nan 8.270 nan 0.000 0.442 293 A N -0.320 122.403 122.820 -0.162 0.000 2.238 293 A HA 0.008 4.340 4.320 0.020 0.000 0.208 293 A C 1.505 179.021 177.584 -0.113 0.000 1.177 293 A CA 0.686 52.657 52.037 -0.110 0.000 0.804 293 A CB -0.336 18.620 19.000 -0.073 0.000 0.823 293 A HN 0.391 nan 8.150 nan 0.000 0.482 294 N N -0.556 118.026 118.700 -0.196 0.000 2.518 294 N HA 0.030 4.783 4.740 0.020 0.000 0.230 294 N C 1.032 176.486 175.510 -0.094 0.000 1.022 294 N CA 1.570 54.530 53.050 -0.151 0.000 1.172 294 N CB -0.111 38.272 38.487 -0.175 0.000 1.498 294 N HN 0.437 nan 8.380 nan 0.000 0.602 295 Y N -1.448 118.843 120.300 -0.015 0.000 2.557 295 Y HA 0.588 5.154 4.550 0.025 0.000 0.247 295 Y C 1.295 177.185 175.900 -0.018 0.000 1.164 295 Y CA 0.238 58.331 58.100 -0.011 0.000 1.218 295 Y CB -0.013 38.444 38.460 -0.005 0.000 1.210 295 Y HN 0.141 nan 8.280 nan 0.000 0.529 296 S N 0.824 116.383 115.700 -0.234 0.000 1.402 296 S HA -0.297 4.185 4.470 0.020 0.000 0.247 296 S C -0.171 174.371 174.600 -0.097 0.000 0.661 296 S CA 1.822 59.932 58.200 -0.151 0.000 1.198 296 S CB -1.777 61.376 63.200 -0.080 0.000 1.282 296 S HN 0.986 nan 8.310 nan 0.000 0.501 297 N N 1.276 120.055 118.700 0.132 0.000 2.710 297 N HA 0.706 5.458 4.740 0.020 0.000 0.257 297 N C -3.397 172.312 175.510 0.332 0.000 1.327 297 N CA -1.305 51.862 53.050 0.195 0.000 0.861 297 N CB 1.375 39.922 38.487 0.101 0.000 1.532 297 N HN 0.308 nan 8.380 nan 0.000 0.499 298 P HA 0.405 nan 4.420 nan 0.000 0.279 298 P C -2.683 174.601 177.300 -0.027 0.000 1.252 298 P CA -1.396 61.723 63.100 0.030 0.000 0.811 298 P CB -0.117 31.567 31.700 -0.027 0.000 1.035 299 P HA 0.132 nan 4.420 nan 0.000 0.276 299 P C 0.370 177.607 177.300 -0.105 0.000 1.253 299 P CA 0.001 63.053 63.100 -0.079 0.000 0.766 299 P CB 0.562 32.205 31.700 -0.096 0.000 0.845 300 A N 3.533 126.313 122.820 -0.066 0.000 1.872 300 A HA -0.210 4.123 4.320 0.020 0.000 0.214 300 A C 2.082 179.614 177.584 -0.087 0.000 1.187 300 A CA 1.639 53.624 52.037 -0.087 0.000 0.614 300 A CB -1.647 17.326 19.000 -0.046 0.000 0.826 300 A HN 0.628 nan 8.150 nan 0.000 0.442 301 H N -0.250 118.753 119.070 -0.112 0.000 2.306 301 H HA -0.206 4.362 4.556 0.020 0.000 0.289 301 H C 2.234 177.483 175.328 -0.132 0.000 1.081 301 H CA 2.837 58.825 56.048 -0.101 0.000 1.163 301 H CB -0.833 28.885 29.762 -0.074 0.000 1.357 301 H HN 0.347 nan 8.280 nan 0.000 0.524 302 G N -0.458 108.253 108.800 -0.150 0.000 2.529 302 G HA2 -0.329 3.643 3.960 0.020 0.000 0.219 302 G HA3 -0.329 3.643 3.960 0.020 0.000 0.219 302 G C 1.901 176.588 174.900 -0.355 0.000 1.177 302 G CA 1.731 46.688 45.100 -0.239 0.000 0.773 302 G HN 0.705 nan 8.290 nan 0.000 0.573 303 A N 0.090 122.667 122.820 -0.405 0.000 1.972 303 A HA 0.075 4.407 4.320 0.020 0.000 0.219 303 A C 2.675 180.041 177.584 -0.364 0.000 1.169 303 A CA 2.172 53.854 52.037 -0.592 0.000 0.635 303 A CB -0.524 17.895 19.000 -0.967 0.000 0.810 303 A HN 0.329 nan 8.150 nan 0.000 0.446 304 S N -0.688 114.837 115.700 -0.292 0.000 2.383 304 S HA -0.103 4.380 4.470 0.020 0.000 0.227 304 S C 1.909 176.380 174.600 -0.216 0.000 1.026 304 S CA 1.308 59.391 58.200 -0.197 0.000 0.981 304 S CB -0.318 62.789 63.200 -0.154 0.000 0.818 304 S HN 0.351 nan 8.310 nan 0.000 0.472 305 V N 1.296 121.023 119.914 -0.312 0.000 2.295 305 V HA -0.137 3.995 4.120 0.020 0.000 0.246 305 V C 2.281 178.181 176.094 -0.323 0.000 1.049 305 V CA 1.492 63.617 62.300 -0.292 0.000 1.024 305 V CB -0.655 30.969 31.823 -0.332 0.000 0.648 305 V HN 0.333 nan 8.190 nan 0.000 0.447 306 V N 0.284 119.906 119.914 -0.486 0.000 2.343 306 V HA -0.259 3.874 4.120 0.020 0.000 0.247 306 V C 2.675 178.478 176.094 -0.484 0.000 1.051 306 V CA 2.069 63.892 62.300 -0.795 0.000 1.036 306 V CB -1.099 30.041 31.823 -1.138 0.000 0.654 306 V HN 0.568 nan 8.190 nan 0.000 0.451 307 A N -0.597 122.074 122.820 -0.247 0.000 1.969 307 A HA -0.189 4.144 4.320 0.020 0.000 0.218 307 A C 2.382 179.877 177.584 -0.148 0.000 1.169 307 A CA 2.298 54.245 52.037 -0.151 0.000 0.635 307 A CB -0.798 18.184 19.000 -0.030 0.000 0.810 307 A HN 0.504 nan 8.150 nan 0.000 0.445 308 T N 0.219 114.681 114.554 -0.152 0.000 2.737 308 T HA -0.060 4.302 4.350 0.020 0.000 0.265 308 T C 1.815 176.415 174.700 -0.168 0.000 1.038 308 T CA 1.480 63.485 62.100 -0.158 0.000 1.144 308 T CB -0.348 68.433 68.868 -0.145 0.000 0.866 308 T HN 0.409 nan 8.240 nan 0.000 0.434 309 I N 0.775 121.253 120.570 -0.152 0.000 2.113 309 I HA -0.126 4.056 4.170 0.020 0.000 0.238 309 I C 2.279 178.345 176.117 -0.086 0.000 1.070 309 I CA 1.240 62.480 61.300 -0.100 0.000 1.332 309 I CB -0.345 37.623 38.000 -0.054 0.000 1.044 309 I HN 0.173 nan 8.210 nan 0.000 0.402 310 L N 0.354 121.495 121.223 -0.136 0.000 2.261 310 L HA -0.191 4.161 4.340 0.020 0.000 0.216 310 L C 2.391 179.221 176.870 -0.067 0.000 1.114 310 L CA 1.619 56.399 54.840 -0.101 0.000 0.777 310 L CB -0.541 41.408 42.059 -0.183 0.000 0.910 310 L HN 0.423 nan 8.230 nan 0.000 0.440 311 S N -2.312 113.335 115.700 -0.088 0.000 2.535 311 S HA -0.004 4.479 4.470 0.020 0.000 0.214 311 S C 0.735 175.294 174.600 -0.068 0.000 0.980 311 S CA -0.485 57.673 58.200 -0.070 0.000 0.907 311 S CB -0.154 63.003 63.200 -0.072 0.000 0.790 311 S HN 0.398 nan 8.310 nan 0.000 0.510 312 N N 1.353 120.006 118.700 -0.078 0.000 2.469 312 N HA 0.139 4.891 4.740 0.020 0.000 0.253 312 N C -0.535 174.951 175.510 -0.041 0.000 0.970 312 N CA -0.178 52.823 53.050 -0.081 0.000 0.940 312 N CB 1.406 39.813 38.487 -0.134 0.000 1.128 312 N HN -0.074 nan 8.380 nan 0.000 0.503 313 D N 3.448 123.831 120.400 -0.030 0.000 2.133 313 D HA -0.194 4.458 4.640 0.020 0.000 0.192 313 D C 1.627 177.922 176.300 -0.008 0.000 1.001 313 D CA 1.615 55.607 54.000 -0.012 0.000 0.844 313 D CB -0.044 40.748 40.800 -0.014 0.000 0.944 313 D HN 0.741 nan 8.370 nan 0.000 0.447 314 A N 0.685 123.493 122.820 -0.020 0.000 1.858 314 A HA -0.121 4.211 4.320 0.020 0.000 0.216 314 A C 2.510 180.092 177.584 -0.005 0.000 1.190 314 A CA 0.966 52.994 52.037 -0.016 0.000 0.617 314 A CB -0.857 18.130 19.000 -0.023 0.000 0.827 314 A HN 0.214 nan 8.150 nan 0.000 0.443 315 L N -1.156 120.059 121.223 -0.013 0.000 2.046 315 L HA -0.188 4.165 4.340 0.020 0.000 0.208 315 L C 2.829 179.741 176.870 0.070 0.000 1.077 315 L CA 1.754 56.598 54.840 0.008 0.000 0.747 315 L CB -0.465 41.574 42.059 -0.032 0.000 0.896 315 L HN 0.466 nan 8.230 nan 0.000 0.432 316 R N 0.159 120.706 120.500 0.078 0.000 2.096 316 R HA -0.178 4.174 4.340 0.020 0.000 0.235 316 R C 2.327 178.716 176.300 0.148 0.000 1.127 316 R CA 1.358 57.568 56.100 0.182 0.000 0.968 316 R CB -0.175 30.211 30.300 0.144 0.000 0.861 316 R HN 0.354 nan 8.270 nan 0.000 0.440 317 A N 1.027 123.878 122.820 0.052 0.000 1.877 317 A HA -0.142 4.191 4.320 0.020 0.000 0.216 317 A C 2.118 179.685 177.584 -0.027 0.000 1.186 317 A CA 1.434 53.468 52.037 -0.005 0.000 0.620 317 A CB -0.490 18.501 19.000 -0.015 0.000 0.822 317 A HN 0.343 nan 8.150 nan 0.000 0.443 318 I N -2.263 118.310 120.570 0.005 0.000 2.226 318 I HA -0.268 3.914 4.170 0.020 0.000 0.245 318 I C 2.429 178.538 176.117 -0.013 0.000 1.100 318 I CA 1.680 62.976 61.300 -0.007 0.000 1.374 318 I CB -0.368 37.641 38.000 0.014 0.000 1.057 318 I HN 0.750 nan 8.210 nan 0.000 0.413 319 W N 2.348 123.555 121.300 -0.155 0.000 2.381 319 W HA -0.151 4.522 4.660 0.021 0.000 0.301 319 W C 2.306 178.663 176.519 -0.270 0.000 1.205 319 W CA 1.296 58.493 57.345 -0.247 0.000 1.285 319 W CB -0.294 28.970 29.460 -0.328 0.000 1.133 319 W HN 0.038 nan 8.180 nan 0.000 0.521 320 E N -0.071 119.774 120.200 -0.593 0.000 2.118 320 E HA -0.325 4.037 4.350 0.020 0.000 0.195 320 E C 1.979 178.241 176.600 -0.564 0.000 0.992 320 E CA 1.666 57.590 56.400 -0.793 0.000 0.804 320 E CB -0.318 29.121 29.700 -0.434 0.000 0.741 320 E HN 0.254 nan 8.360 nan 0.000 0.458 321 Q N 1.127 120.715 119.800 -0.353 0.000 2.119 321 Q HA -0.142 4.210 4.340 0.020 0.000 0.201 321 Q C 1.589 177.418 176.000 -0.284 0.000 0.972 321 Q CA 1.447 57.093 55.803 -0.261 0.000 0.847 321 Q CB 0.067 28.709 28.738 -0.160 0.000 0.903 321 Q HN 0.285 nan 8.270 nan 0.000 0.433 322 E N -0.487 119.532 120.200 -0.302 0.000 2.106 322 E HA -0.173 4.189 4.350 0.020 0.000 0.192 322 E C 1.800 178.163 176.600 -0.394 0.000 0.984 322 E CA 0.979 57.218 56.400 -0.267 0.000 0.806 322 E CB -0.159 29.438 29.700 -0.172 0.000 0.750 322 E HN 0.249 nan 8.360 nan 0.000 0.458 323 L N 1.024 121.875 121.223 -0.619 0.000 2.046 323 L HA -0.137 4.216 4.340 0.020 0.000 0.208 323 L C 2.212 178.732 176.870 -0.584 0.000 1.077 323 L CA 1.890 56.301 54.840 -0.714 0.000 0.747 323 L CB -0.740 40.706 42.059 -1.023 0.000 0.896 323 L HN 0.005 nan 8.230 nan 0.000 0.432 324 T N -0.363 113.907 114.554 -0.473 0.000 2.720 324 T HA -0.169 4.193 4.350 0.020 0.000 0.268 324 T C 1.466 176.012 174.700 -0.256 0.000 1.037 324 T CA 1.579 63.478 62.100 -0.335 0.000 1.144 324 T CB -0.339 68.371 68.868 -0.263 0.000 0.864 324 T HN 0.394 nan 8.240 nan 0.000 0.444 325 D N 0.765 121.026 120.400 -0.232 0.000 2.144 325 D HA -0.022 4.630 4.640 0.020 0.000 0.199 325 D C 2.075 178.297 176.300 -0.129 0.000 0.984 325 D CA 0.978 54.890 54.000 -0.146 0.000 0.834 325 D CB -0.268 40.463 40.800 -0.114 0.000 0.955 325 D HN 0.386 nan 8.370 nan 0.000 0.465 326 M N -0.063 119.379 119.600 -0.263 0.000 2.077 326 M HA -0.120 4.372 4.480 0.020 0.000 0.261 326 M C 2.364 178.594 176.300 -0.117 0.000 1.070 326 M CA 1.126 56.237 55.300 -0.314 0.000 1.125 326 M CB -0.147 32.031 32.600 -0.703 0.000 1.339 326 M HN -0.092 nan 8.290 nan 0.000 0.409 327 R N 0.534 120.862 120.500 -0.288 0.000 2.091 327 R HA -0.218 4.134 4.340 0.020 0.000 0.238 327 R C 1.945 178.229 176.300 -0.025 0.000 1.136 327 R CA 1.942 57.949 56.100 -0.154 0.000 0.959 327 R CB -0.225 29.920 30.300 -0.259 0.000 0.856 327 R HN 0.482 nan 8.270 nan 0.000 0.437 328 Q N -0.507 119.261 119.800 -0.054 0.000 2.167 328 Q HA -0.082 4.270 4.340 0.020 0.000 0.202 328 Q C 2.273 178.290 176.000 0.029 0.000 0.970 328 Q CA 0.912 56.706 55.803 -0.016 0.000 0.855 328 Q CB 0.001 28.716 28.738 -0.039 0.000 0.911 328 Q HN 0.221 nan 8.270 nan 0.000 0.438 329 R N 0.511 121.051 120.500 0.066 0.000 2.091 329 R HA -0.126 4.226 4.340 0.020 0.000 0.238 329 R C 2.100 178.456 176.300 0.094 0.000 1.136 329 R CA 1.216 57.378 56.100 0.102 0.000 0.959 329 R CB -0.414 30.012 30.300 0.210 0.000 0.856 329 R HN 0.327 nan 8.270 nan 0.000 0.437 330 I N 0.829 121.481 120.570 0.137 0.000 2.142 330 I HA -0.311 3.871 4.170 0.020 0.000 0.240 330 I C 2.478 178.631 176.117 0.060 0.000 1.078 330 I CA 1.443 62.806 61.300 0.104 0.000 1.343 330 I CB -0.309 37.789 38.000 0.165 0.000 1.046 330 I HN 0.186 nan 8.210 nan 0.000 0.405 331 Q N 0.107 119.943 119.800 0.061 0.000 2.181 331 Q HA -0.235 4.118 4.340 0.020 0.000 0.205 331 Q C 2.337 178.359 176.000 0.037 0.000 0.980 331 Q CA 1.405 57.236 55.803 0.047 0.000 0.862 331 Q CB -0.119 28.643 28.738 0.040 0.000 0.905 331 Q HN 0.317 nan 8.270 nan 0.000 0.429 332 R N -0.192 120.327 120.500 0.033 0.000 2.066 332 R HA -0.030 4.322 4.340 0.020 0.000 0.232 332 R C 2.126 178.442 176.300 0.027 0.000 1.131 332 R CA 1.282 57.397 56.100 0.025 0.000 0.955 332 R CB -0.119 30.193 30.300 0.021 0.000 0.851 332 R HN 0.211 nan 8.270 nan 0.000 0.432 333 M N 0.077 119.690 119.600 0.022 0.000 2.159 333 M HA -0.119 4.373 4.480 0.020 0.000 0.263 333 M C 1.999 178.327 176.300 0.046 0.000 1.063 333 M CA 1.613 56.919 55.300 0.011 0.000 1.110 333 M CB -0.725 31.854 32.600 -0.035 0.000 1.374 333 M HN 0.098 nan 8.290 nan 0.000 0.411 334 R N -0.524 120.006 120.500 0.049 0.000 2.073 334 R HA -0.141 4.212 4.340 0.020 0.000 0.234 334 R C 2.377 178.736 176.300 0.099 0.000 1.134 334 R CA 1.090 57.244 56.100 0.091 0.000 0.952 334 R CB -0.261 30.079 30.300 0.066 0.000 0.850 334 R HN 0.426 nan 8.270 nan 0.000 0.433 335 Q N 0.614 120.448 119.800 0.056 0.000 2.050 335 Q HA -0.162 4.190 4.340 0.020 0.000 0.202 335 Q C 2.177 178.194 176.000 0.027 0.000 0.980 335 Q CA 1.300 57.123 55.803 0.032 0.000 0.840 335 Q CB -0.206 28.546 28.738 0.023 0.000 0.898 335 Q HN 0.193 nan 8.270 nan 0.000 0.424 336 L N 0.397 121.646 121.223 0.043 0.000 2.131 336 L HA -0.148 4.204 4.340 0.020 0.000 0.210 336 L C 2.111 179.020 176.870 0.064 0.000 1.092 336 L CA 1.410 56.272 54.840 0.038 0.000 0.759 336 L CB -0.683 41.398 42.059 0.036 0.000 0.903 336 L HN 0.151 nan 8.230 nan 0.000 0.435 337 F N -0.825 119.073 119.950 -0.087 0.000 2.084 337 F HA -0.167 4.373 4.527 0.021 0.000 0.296 337 F C 2.239 177.942 175.800 -0.162 0.000 1.111 337 F CA 1.900 59.823 58.000 -0.129 0.000 1.224 337 F CB -0.801 38.117 39.000 -0.135 0.000 0.991 337 F HN -0.102 nan 8.300 nan 0.000 0.471 338 V N 1.004 120.763 119.914 -0.259 0.000 2.332 338 V HA -0.359 3.773 4.120 0.020 0.000 0.248 338 V C 2.116 178.067 176.094 -0.240 0.000 1.055 338 V CA 2.423 64.520 62.300 -0.338 0.000 1.038 338 V CB -0.999 30.729 31.823 -0.159 0.000 0.651 338 V HN 0.409 nan 8.190 nan 0.000 0.450 339 N N -0.288 118.332 118.700 -0.134 0.000 2.084 339 N HA -0.168 4.585 4.740 0.020 0.000 0.190 339 N C 1.787 177.232 175.510 -0.109 0.000 1.030 339 N CA 1.792 54.787 53.050 -0.092 0.000 0.849 339 N CB -0.255 38.203 38.487 -0.047 0.000 1.012 339 N HN 0.440 nan 8.380 nan 0.000 0.423 340 T N 1.359 115.844 114.554 -0.116 0.000 2.833 340 T HA -0.069 4.294 4.350 0.020 0.000 0.269 340 T C 1.763 176.364 174.700 -0.164 0.000 1.054 340 T CA 0.568 62.605 62.100 -0.105 0.000 1.135 340 T CB -0.088 68.747 68.868 -0.056 0.000 0.869 340 T HN 0.045 nan 8.240 nan 0.000 0.466 341 L N 1.000 122.046 121.223 -0.295 0.000 2.005 341 L HA 0.023 4.375 4.340 0.020 0.000 0.207 341 L C 2.567 179.326 176.870 -0.186 0.000 1.072 341 L CA 1.671 56.298 54.840 -0.354 0.000 0.744 341 L CB -1.283 40.364 42.059 -0.685 0.000 0.895 341 L HN 0.084 nan 8.230 nan 0.000 0.433 342 Q N 0.167 119.878 119.800 -0.148 0.000 2.112 342 Q HA -0.232 4.121 4.340 0.020 0.000 0.206 342 Q C 2.070 178.039 176.000 -0.052 0.000 0.987 342 Q CA 1.977 57.739 55.803 -0.068 0.000 0.858 342 Q CB -0.321 28.386 28.738 -0.053 0.000 0.905 342 Q HN 0.678 nan 8.270 nan 0.000 0.420 343 E N -0.775 119.388 120.200 -0.061 0.000 2.371 343 E HA -0.045 4.318 4.350 0.020 0.000 0.194 343 E C 1.332 177.907 176.600 -0.041 0.000 1.012 343 E CA 0.471 56.846 56.400 -0.041 0.000 0.860 343 E CB 0.023 29.703 29.700 -0.034 0.000 0.811 343 E HN -0.010 nan 8.360 nan 0.000 0.502 344 K N 0.397 120.761 120.400 -0.059 0.000 2.487 344 K HA 0.093 4.426 4.320 0.020 0.000 0.192 344 K C 0.722 177.299 176.600 -0.038 0.000 1.027 344 K CA 0.652 56.907 56.287 -0.053 0.000 1.054 344 K CB 0.394 32.847 32.500 -0.077 0.000 0.824 344 K HN 0.268 nan 8.250 nan 0.000 0.510 345 G N -0.394 108.389 108.800 -0.029 0.000 2.167 345 G HA2 -0.184 3.789 3.960 0.020 0.000 0.194 345 G HA3 -0.184 3.789 3.960 0.020 0.000 0.194 345 G C -0.041 174.861 174.900 0.002 0.000 1.027 345 G CA -0.191 44.903 45.100 -0.010 0.000 0.717 345 G HN 0.419 nan 8.290 nan 0.000 0.501 346 A N -0.176 122.644 122.820 0.001 0.000 2.524 346 A HA 0.553 4.885 4.320 0.020 0.000 0.250 346 A C 1.286 178.924 177.584 0.090 0.000 1.078 346 A CA 1.098 53.167 52.037 0.053 0.000 0.761 346 A CB 0.178 19.212 19.000 0.056 0.000 1.012 346 A HN 0.681 nan 8.150 nan 0.000 0.500 347 N N 2.091 120.856 118.700 0.109 0.000 2.028 347 N HA -0.106 4.646 4.740 0.020 0.000 0.194 347 N C 0.965 176.515 175.510 0.067 0.000 1.050 347 N CA 1.572 54.670 53.050 0.081 0.000 0.848 347 N CB -0.079 38.459 38.487 0.086 0.000 1.038 347 N HN 0.773 nan 8.380 nan 0.000 0.423 348 R N -0.225 120.319 120.500 0.073 0.000 2.546 348 R HA 0.183 4.536 4.340 0.020 0.000 0.266 348 R C -0.903 175.336 176.300 -0.101 0.000 1.086 348 R CA -0.449 55.599 56.100 -0.086 0.000 1.160 348 R CB 0.499 30.613 30.300 -0.311 0.000 1.138 348 R HN 0.240 nan 8.270 nan 0.000 0.567 349 D N 0.119 120.424 120.400 -0.157 0.000 2.317 349 D HA 0.102 4.754 4.640 0.020 0.000 0.234 349 D C -0.527 175.655 176.300 -0.198 0.000 1.112 349 D CA -0.137 53.823 54.000 -0.067 0.000 0.840 349 D CB 0.419 41.227 40.800 0.014 0.000 1.078 349 D HN 0.330 nan 8.370 nan 0.000 0.486 350 F N 1.708 121.571 119.950 -0.145 0.000 2.695 350 F HA 0.067 4.606 4.527 0.020 0.000 0.303 350 F C 2.476 177.891 175.800 -0.641 0.000 1.091 350 F CA -0.127 57.573 58.000 -0.499 0.000 1.300 350 F CB 0.091 38.782 39.000 -0.515 0.000 1.071 350 F HN 0.453 nan 8.300 nan 0.000 0.578 351 S N 0.916 116.541 115.700 -0.125 0.000 2.461 351 S HA -0.307 4.175 4.470 0.020 0.000 0.246 351 S C 1.966 176.535 174.600 -0.053 0.000 1.007 351 S CA 1.604 59.763 58.200 -0.069 0.000 0.976 351 S CB -1.352 61.860 63.200 0.019 0.000 0.763 351 S HN 0.523 nan 8.310 nan 0.000 0.508 352 F N 0.971 120.970 119.950 0.080 0.000 2.365 352 F HA 0.228 4.767 4.527 0.020 0.000 0.300 352 F C 1.846 177.717 175.800 0.118 0.000 1.090 352 F CA -0.151 57.906 58.000 0.095 0.000 1.408 352 F CB -0.707 38.351 39.000 0.098 0.000 1.060 352 F HN 0.130 nan 8.300 nan 0.000 0.534 353 I N 1.585 121.910 120.570 -0.409 0.000 2.361 353 I HA -0.235 3.947 4.170 0.020 0.000 0.251 353 I C 2.261 178.404 176.117 0.043 0.000 1.133 353 I CA 1.134 62.363 61.300 -0.119 0.000 1.413 353 I CB -0.790 37.127 38.000 -0.138 0.000 1.073 353 I HN 0.273 nan 8.210 nan 0.000 0.424 354 I N 0.988 121.573 120.570 0.025 0.000 2.928 354 I HA -0.165 4.017 4.170 0.020 0.000 0.266 354 I C 1.713 177.884 176.117 0.090 0.000 1.234 354 I CA 0.965 62.298 61.300 0.055 0.000 1.483 354 I CB -0.868 37.153 38.000 0.035 0.000 1.097 354 I HN 0.263 nan 8.210 nan 0.000 0.455 355 K N 0.589 121.066 120.400 0.128 0.000 2.404 355 K HA 0.137 4.470 4.320 0.020 0.000 0.194 355 K C 0.396 177.095 176.600 0.165 0.000 1.023 355 K CA 0.060 56.432 56.287 0.142 0.000 1.094 355 K CB 0.073 32.667 32.500 0.157 0.000 0.841 355 K HN 0.340 nan 8.250 nan 0.000 0.523 356 Q N 1.149 121.057 119.800 0.180 0.000 2.245 356 Q HA 0.266 4.619 4.340 0.020 0.000 0.256 356 Q C -0.746 175.343 176.000 0.147 0.000 0.942 356 Q CA -0.825 55.091 55.803 0.189 0.000 0.896 356 Q CB 1.191 30.070 28.738 0.235 0.000 1.272 356 Q HN 0.082 nan 8.270 nan 0.000 0.442 357 N N 0.906 119.698 118.700 0.154 0.000 2.443 357 N HA 0.617 5.369 4.740 0.020 0.000 0.295 357 N C 0.138 175.693 175.510 0.075 0.000 1.076 357 N CA 0.309 53.438 53.050 0.132 0.000 0.919 357 N CB 1.684 40.276 38.487 0.174 0.000 1.176 357 N HN 0.856 nan 8.380 nan 0.000 0.487 358 G N 0.383 109.213 108.800 0.049 0.000 2.582 358 G HA2 -0.227 3.745 3.960 0.020 0.000 0.222 358 G HA3 -0.227 3.745 3.960 0.020 0.000 0.222 358 G C 0.513 175.300 174.900 -0.188 0.000 1.311 358 G CA -0.230 44.816 45.100 -0.089 0.000 0.915 358 G HN 0.464 nan 8.290 nan 0.000 0.528 359 M N -0.424 118.891 119.600 -0.476 0.000 2.447 359 M HA 0.286 4.778 4.480 0.020 0.000 0.264 359 M C 0.268 176.136 176.300 -0.720 0.000 1.095 359 M CA 1.056 55.967 55.300 -0.649 0.000 1.125 359 M CB 0.057 32.059 32.600 -0.996 0.000 1.389 359 M HN 0.247 nan 8.290 nan 0.000 0.459 360 F N -0.570 119.271 119.950 -0.181 0.000 2.470 360 F HA 0.558 5.097 4.527 0.020 0.000 0.329 360 F C 0.195 175.909 175.800 -0.143 0.000 1.072 360 F CA -0.988 56.901 58.000 -0.184 0.000 0.989 360 F CB 1.589 40.448 39.000 -0.235 0.000 1.193 360 F HN -0.289 nan 8.300 nan 0.000 0.481 361 S N 0.813 116.544 115.700 0.052 0.000 2.558 361 S HA 0.498 4.980 4.470 0.020 0.000 0.277 361 S C -1.712 172.858 174.600 -0.050 0.000 1.143 361 S CA -0.747 57.473 58.200 0.033 0.000 0.865 361 S CB 0.827 64.123 63.200 0.161 0.000 1.102 361 S HN 0.287 nan 8.310 nan 0.000 0.454 362 F N 2.840 122.884 119.950 0.156 0.000 2.390 362 F HA 0.233 4.773 4.527 0.020 0.000 0.361 362 F C 1.866 177.833 175.800 0.277 0.000 1.124 362 F CA -0.489 57.598 58.000 0.145 0.000 1.149 362 F CB 1.134 40.157 39.000 0.038 0.000 1.160 362 F HN 0.699 nan 8.300 nan 0.000 0.501 363 S N 1.705 117.674 115.700 0.448 0.000 2.469 363 S HA 0.020 4.503 4.470 0.020 0.000 0.238 363 S C 1.766 176.682 174.600 0.525 0.000 0.998 363 S CA 0.614 59.123 58.200 0.513 0.000 0.957 363 S CB -0.621 62.825 63.200 0.411 0.000 0.764 363 S HN 1.251 nan 8.310 nan 0.000 0.514 364 G N 0.127 109.175 108.800 0.414 0.000 2.136 364 G HA2 -0.200 3.772 3.960 0.020 0.000 0.242 364 G HA3 -0.200 3.772 3.960 0.020 0.000 0.242 364 G C -0.213 174.850 174.900 0.271 0.000 0.989 364 G CA 0.190 45.490 45.100 0.334 0.000 0.682 364 G HN 0.482 nan 8.290 nan 0.000 0.522 365 L N 1.551 122.940 121.223 0.275 0.000 2.418 365 L HA 0.671 5.023 4.340 0.020 0.000 0.265 365 L C 1.501 178.466 176.870 0.159 0.000 1.143 365 L CA 0.307 55.275 54.840 0.214 0.000 0.809 365 L CB 1.183 43.367 42.059 0.208 0.000 1.124 365 L HN 0.446 nan 8.230 nan 0.000 0.456 366 T N -0.752 113.875 114.554 0.122 0.000 2.913 366 T HA 0.179 4.542 4.350 0.020 0.000 0.287 366 T C 1.132 175.881 174.700 0.082 0.000 1.008 366 T CA -0.596 61.558 62.100 0.090 0.000 1.067 366 T CB 0.746 69.656 68.868 0.070 0.000 0.996 366 T HN 0.580 nan 8.240 nan 0.000 0.513 367 K N 0.858 121.298 120.400 0.066 0.000 2.089 367 K HA -0.230 4.103 4.320 0.020 0.000 0.210 367 K C 1.701 178.331 176.600 0.051 0.000 1.048 367 K CA 2.174 58.495 56.287 0.057 0.000 0.926 367 K CB -0.243 32.283 32.500 0.043 0.000 0.714 367 K HN 0.763 nan 8.250 nan 0.000 0.448 368 E N 0.206 120.436 120.200 0.049 0.000 2.152 368 E HA -0.110 4.253 4.350 0.020 0.000 0.192 368 E C 2.087 178.722 176.600 0.057 0.000 0.983 368 E CA 0.895 57.322 56.400 0.046 0.000 0.818 368 E CB 0.040 29.765 29.700 0.042 0.000 0.758 368 E HN 0.356 nan 8.360 nan 0.000 0.467 369 Q N -0.177 119.665 119.800 0.070 0.000 2.123 369 Q HA -0.077 4.275 4.340 0.020 0.000 0.199 369 Q C 2.131 178.178 176.000 0.079 0.000 0.966 369 Q CA 1.028 56.881 55.803 0.083 0.000 0.845 369 Q CB 0.121 28.918 28.738 0.097 0.000 0.907 369 Q HN 0.150 nan 8.270 nan 0.000 0.439 370 V N 1.161 121.117 119.914 0.071 0.000 2.295 370 V HA -0.275 3.857 4.120 0.020 0.000 0.246 370 V C 2.158 178.264 176.094 0.019 0.000 1.049 370 V CA 1.512 63.843 62.300 0.052 0.000 1.024 370 V CB -0.528 31.330 31.823 0.058 0.000 0.648 370 V HN 0.448 nan 8.190 nan 0.000 0.447 371 L N -0.100 121.135 121.223 0.021 0.000 2.079 371 L HA -0.231 4.121 4.340 0.020 0.000 0.210 371 L C 2.748 179.621 176.870 0.005 0.000 1.081 371 L CA 2.096 56.936 54.840 -0.000 0.000 0.752 371 L CB -0.354 41.713 42.059 0.012 0.000 0.896 371 L HN 0.320 nan 8.230 nan 0.000 0.433 372 R N -0.233 120.294 120.500 0.045 0.000 2.075 372 R HA -0.153 4.199 4.340 0.020 0.000 0.232 372 R C 2.380 178.766 176.300 0.143 0.000 1.126 372 R CA 1.053 57.200 56.100 0.079 0.000 0.963 372 R CB -0.179 30.186 30.300 0.110 0.000 0.858 372 R HN 0.347 nan 8.270 nan 0.000 0.435 373 L N 0.690 122.005 121.223 0.154 0.000 2.013 373 L HA -0.255 4.097 4.340 0.020 0.000 0.212 373 L C 2.850 179.809 176.870 0.148 0.000 1.073 373 L CA 2.086 57.059 54.840 0.223 0.000 0.753 373 L CB -0.424 41.689 42.059 0.090 0.000 0.890 373 L HN 0.317 nan 8.230 nan 0.000 0.432 374 R N -0.111 120.357 120.500 -0.052 0.000 2.073 374 R HA -0.187 4.165 4.340 0.020 0.000 0.229 374 R C 2.062 178.283 176.300 -0.132 0.000 1.120 374 R CA 1.538 57.482 56.100 -0.261 0.000 0.967 374 R CB -0.300 29.655 30.300 -0.574 0.000 0.862 374 R HN 0.118 nan 8.270 nan 0.000 0.436 375 E N 0.396 120.550 120.200 -0.077 0.000 2.072 375 E HA -0.133 4.230 4.350 0.020 0.000 0.191 375 E C 1.575 178.127 176.600 -0.080 0.000 0.985 375 E CA 1.697 58.064 56.400 -0.055 0.000 0.801 375 E CB 0.175 29.852 29.700 -0.038 0.000 0.750 375 E HN 0.524 nan 8.360 nan 0.000 0.452 376 E N -1.926 118.206 120.200 -0.114 0.000 2.251 376 E HA 0.035 4.398 4.350 0.020 0.000 0.194 376 E C 0.938 177.206 176.600 -0.553 0.000 0.964 376 E CA 0.308 56.488 56.400 -0.367 0.000 0.868 376 E CB 0.238 29.626 29.700 -0.520 0.000 0.828 376 E HN 0.258 nan 8.360 nan 0.000 0.481 377 F N -1.222 118.736 119.950 0.013 0.000 2.724 377 F HA 0.315 4.854 4.527 0.020 0.000 0.306 377 F C 1.456 177.297 175.800 0.070 0.000 1.100 377 F CA 0.386 58.408 58.000 0.036 0.000 1.255 377 F CB 1.340 40.360 39.000 0.033 0.000 1.072 377 F HN 0.051 nan 8.300 nan 0.000 0.589 378 G N 0.943 109.868 108.800 0.209 0.000 2.159 378 G HA2 -0.252 3.720 3.960 0.020 0.000 0.256 378 G HA3 -0.252 3.720 3.960 0.020 0.000 0.256 378 G C -0.021 175.117 174.900 0.396 0.000 0.977 378 G CA 0.094 45.374 45.100 0.300 0.000 0.652 378 G HN 0.138 nan 8.290 nan 0.000 0.531 379 V N 0.948 121.001 119.914 0.231 0.000 2.461 379 V HA 0.535 4.667 4.120 0.020 0.000 0.275 379 V C 0.060 176.209 176.094 0.091 0.000 1.047 379 V CA -0.461 61.959 62.300 0.200 0.000 0.955 379 V CB 0.771 32.660 31.823 0.110 0.000 0.988 379 V HN 0.222 nan 8.190 nan 0.000 0.471 380 Y N 3.053 123.364 120.300 0.019 0.000 2.352 380 Y HA 0.759 5.322 4.550 0.020 0.000 0.339 380 Y C 0.369 176.245 175.900 -0.039 0.000 0.992 380 Y CA -0.323 57.774 58.100 -0.006 0.000 1.100 380 Y CB 1.895 40.319 38.460 -0.060 0.000 1.192 380 Y HN 0.785 nan 8.280 nan 0.000 0.458 381 A N 1.689 124.561 122.820 0.087 0.000 2.593 381 A HA 0.769 5.102 4.320 0.020 0.000 0.290 381 A C -1.484 176.137 177.584 0.063 0.000 1.126 381 A CA -0.796 51.278 52.037 0.061 0.000 0.695 381 A CB 0.686 19.716 19.000 0.050 0.000 1.290 381 A HN 0.407 nan 8.150 nan 0.000 0.414 382 V N 1.174 121.122 119.914 0.057 0.000 2.811 382 V HA 0.356 4.488 4.120 0.020 0.000 0.302 382 V C 1.855 177.996 176.094 0.077 0.000 1.063 382 V CA 0.709 63.044 62.300 0.058 0.000 1.088 382 V CB 1.200 33.047 31.823 0.040 0.000 0.982 382 V HN 1.407 nan 8.190 nan 0.000 0.485 383 A N 3.109 125.971 122.820 0.069 0.000 2.024 383 A HA -0.139 4.194 4.320 0.020 0.000 0.220 383 A C 2.226 179.869 177.584 0.098 0.000 1.164 383 A CA 1.973 54.052 52.037 0.070 0.000 0.643 383 A CB -0.588 18.443 19.000 0.052 0.000 0.806 383 A HN 1.105 nan 8.150 nan 0.000 0.451 384 S N -1.879 113.902 115.700 0.134 0.000 2.555 384 S HA 0.320 4.803 4.470 0.020 0.000 0.230 384 S C 1.480 176.256 174.600 0.294 0.000 0.978 384 S CA 1.107 59.427 58.200 0.200 0.000 0.934 384 S CB -0.488 62.892 63.200 0.300 0.000 0.766 384 S HN 1.943 nan 8.310 nan 0.000 0.533 385 G N 1.176 110.119 108.800 0.238 0.000 2.157 385 G HA2 -0.293 3.679 3.960 0.020 0.000 0.248 385 G HA3 -0.293 3.679 3.960 0.020 0.000 0.248 385 G C 0.093 175.158 174.900 0.275 0.000 0.979 385 G CA 0.071 45.327 45.100 0.260 0.000 0.650 385 G HN 0.676 nan 8.290 nan 0.000 0.529 386 R N 0.382 121.000 120.500 0.198 0.000 2.442 386 R HA 0.475 4.827 4.340 0.020 0.000 0.291 386 R C 0.544 176.840 176.300 -0.007 0.000 1.069 386 R CA 0.525 56.584 56.100 -0.068 0.000 1.022 386 R CB 0.671 30.793 30.300 -0.297 0.000 0.976 386 R HN 0.708 nan 8.270 nan 0.000 0.443 387 V N 1.435 121.350 119.914 0.002 0.000 2.914 387 V HA 0.461 4.594 4.120 0.020 0.000 0.314 387 V C -0.719 175.412 176.094 0.062 0.000 1.084 387 V CA -1.240 61.063 62.300 0.006 0.000 0.963 387 V CB 2.003 33.787 31.823 -0.064 0.000 1.025 387 V HN 0.719 nan 8.190 nan 0.000 0.432 388 N N 2.382 121.092 118.700 0.018 0.000 2.501 388 N HA 0.269 5.021 4.740 0.020 0.000 0.245 388 N C 0.800 176.195 175.510 -0.191 0.000 0.974 388 N CA 0.080 53.099 53.050 -0.053 0.000 0.941 388 N CB 1.732 40.221 38.487 0.003 0.000 1.122 388 N HN 0.952 nan 8.380 nan 0.000 0.507 389 V N 2.649 122.424 119.914 -0.231 0.000 2.594 389 V HA -0.080 4.052 4.120 0.020 0.000 0.253 389 V C 1.860 177.822 176.094 -0.220 0.000 1.069 389 V CA 1.945 64.100 62.300 -0.243 0.000 1.082 389 V CB -1.125 30.583 31.823 -0.191 0.000 0.680 389 V HN 0.555 nan 8.190 nan 0.000 0.469 390 A N 0.944 123.622 122.820 -0.236 0.000 2.225 390 A HA 0.164 4.496 4.320 0.020 0.000 0.215 390 A C 2.164 179.578 177.584 -0.284 0.000 1.164 390 A CA 1.333 53.200 52.037 -0.282 0.000 0.710 390 A CB -1.123 17.672 19.000 -0.342 0.000 0.780 390 A HN 0.784 nan 8.150 nan 0.000 0.473 391 G N -1.347 107.314 108.800 -0.231 0.000 2.880 391 G HA2 0.298 4.270 3.960 0.020 0.000 0.209 391 G HA3 0.298 4.270 3.960 0.020 0.000 0.209 391 G C 0.561 175.353 174.900 -0.179 0.000 1.157 391 G CA -0.180 44.799 45.100 -0.201 0.000 0.779 391 G HN 0.465 nan 8.290 nan 0.000 0.539 392 M N 1.279 120.766 119.600 -0.189 0.000 2.314 392 M HA 0.475 4.967 4.480 0.020 0.000 0.342 392 M C 0.079 176.311 176.300 -0.113 0.000 1.171 392 M CA -0.236 54.970 55.300 -0.157 0.000 1.098 392 M CB 2.103 34.585 32.600 -0.197 0.000 1.559 392 M HN 0.071 nan 8.290 nan 0.000 0.459 393 T N -1.586 112.924 114.554 -0.075 0.000 2.900 393 T HA 0.484 4.846 4.350 0.020 0.000 0.303 393 T C -2.556 172.129 174.700 -0.025 0.000 1.142 393 T CA -1.778 60.292 62.100 -0.050 0.000 1.007 393 T CB 1.741 70.582 68.868 -0.045 0.000 1.156 393 T HN 0.322 nan 8.240 nan 0.000 0.490 394 P HA -0.069 nan 4.420 nan 0.000 0.218 394 P C 0.887 178.186 177.300 -0.002 0.000 1.146 394 P CA 1.002 64.099 63.100 -0.004 0.000 0.813 394 P CB 0.102 31.801 31.700 -0.002 0.000 0.778 395 D N -0.533 119.864 120.400 -0.004 0.000 2.103 395 D HA -0.091 4.561 4.640 0.020 0.000 0.199 395 D C 1.384 177.686 176.300 0.005 0.000 0.978 395 D CA 1.222 55.223 54.000 0.001 0.000 0.829 395 D CB -0.539 40.262 40.800 0.002 0.000 0.981 395 D HN 0.294 nan 8.370 nan 0.000 0.464 396 N N 0.016 118.716 118.700 -0.001 0.000 2.336 396 N HA -0.040 4.713 4.740 0.020 0.000 0.189 396 N C 1.433 176.946 175.510 0.005 0.000 1.113 396 N CA 0.110 53.163 53.050 0.005 0.000 0.858 396 N CB -0.166 38.322 38.487 0.002 0.000 0.970 396 N HN -0.012 nan 8.380 nan 0.000 0.471 397 M N 1.171 120.774 119.600 0.006 0.000 2.065 397 M HA 0.049 4.541 4.480 0.020 0.000 0.259 397 M C 1.988 178.301 176.300 0.022 0.000 1.069 397 M CA 1.620 56.933 55.300 0.022 0.000 1.110 397 M CB -0.853 31.764 32.600 0.029 0.000 1.328 397 M HN 0.281 nan 8.290 nan 0.000 0.405 398 A N 0.435 123.261 122.820 0.011 0.000 1.859 398 A HA -0.159 4.173 4.320 0.020 0.000 0.217 398 A C -0.222 177.361 177.584 -0.001 0.000 1.198 398 A CA 2.210 54.247 52.037 0.001 0.000 0.629 398 A CB -2.481 16.520 19.000 0.003 0.000 0.830 398 A HN 0.471 nan 8.150 nan 0.000 0.446 399 P HA -0.143 nan 4.420 nan 0.000 0.215 399 P C 1.756 179.054 177.300 -0.004 0.000 1.153 399 P CA 1.185 64.296 63.100 0.018 0.000 0.853 399 P CB -0.261 31.465 31.700 0.043 0.000 0.788 400 L N 0.044 121.271 121.223 0.006 0.000 2.013 400 L HA -0.188 4.164 4.340 0.020 0.000 0.212 400 L C 2.165 179.024 176.870 -0.018 0.000 1.073 400 L CA 2.017 56.858 54.840 0.001 0.000 0.753 400 L CB -1.497 40.568 42.059 0.010 0.000 0.890 400 L HN -0.034 nan 8.230 nan 0.000 0.432 401 C N 0.025 119.321 119.300 -0.008 0.000 2.457 401 C HA -0.058 4.415 4.460 0.020 0.000 0.278 401 C C 2.535 177.456 174.990 -0.115 0.000 1.309 401 C CA 0.656 59.639 59.018 -0.058 0.000 1.735 401 C CB -0.937 26.757 27.740 -0.076 0.000 1.992 401 C HN 0.599 nan 8.230 nan 0.000 0.493 402 E N 1.427 121.565 120.200 -0.103 0.000 2.106 402 E HA -0.140 4.222 4.350 0.020 0.000 0.192 402 E C 2.389 178.834 176.600 -0.258 0.000 0.984 402 E CA 1.367 57.694 56.400 -0.122 0.000 0.806 402 E CB -0.321 29.344 29.700 -0.059 0.000 0.750 402 E HN 0.687 nan 8.360 nan 0.000 0.458 403 A N 1.607 124.204 122.820 -0.372 0.000 1.873 403 A HA -0.149 4.183 4.320 0.020 0.000 0.215 403 A C 2.239 179.441 177.584 -0.637 0.000 1.186 403 A CA 0.993 52.505 52.037 -0.875 0.000 0.616 403 A CB -0.606 18.001 19.000 -0.655 0.000 0.823 403 A HN 0.107 nan 8.150 nan 0.000 0.442 404 I N -0.304 120.087 120.570 -0.299 0.000 2.179 404 I HA -0.167 4.015 4.170 0.020 0.000 0.242 404 I C 1.251 177.293 176.117 -0.126 0.000 1.088 404 I CA 0.419 61.624 61.300 -0.158 0.000 1.357 404 I CB -0.386 37.563 38.000 -0.086 0.000 1.051 404 I HN 0.090 nan 8.210 nan 0.000 0.409 408 V N -1.511 118.396 119.914 -0.012 0.000 3.556 408 V HA 0.507 4.639 4.120 0.020 0.000 0.287 408 V C 0.784 176.919 176.094 0.068 0.000 1.422 408 V CA -0.067 62.269 62.300 0.060 0.000 1.038 408 V CB -0.513 31.352 31.823 0.069 0.000 0.850 408 V HN 0.301 nan 8.190 nan 0.000 0.437 409 L N 0.000 121.260 121.223 0.062 0.000 2.949 409 L HA 0.000 4.352 4.340 0.020 0.000 0.249 409 L CA 0.000 54.890 54.840 0.084 0.000 0.813 409 L CB 0.000 42.122 42.059 0.104 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502