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 1arh_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 VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA RQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GAVNVAGMTP 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 0.000 176.230 176.300 -0.116 0.000 1.140 5 M CA 0.000 55.117 55.300 -0.305 0.000 0.988 5 M CB 0.000 32.260 32.600 -0.566 0.000 1.302 6 F N 0.809 120.759 119.950 0.001 0.000 2.714 6 F HA 0.287 4.811 4.527 -0.006 0.000 0.294 6 F C 1.623 177.423 175.800 0.000 0.000 1.120 6 F CA 0.584 58.584 58.000 0.001 0.000 1.398 6 F CB -0.738 38.263 39.000 0.001 0.000 1.120 6 F HN 0.075 nan 8.300 nan 0.000 0.589 7 E N 0.636 120.918 120.200 0.138 0.000 2.197 7 E HA -0.261 4.085 4.350 -0.006 0.000 0.205 7 E C 1.072 177.713 176.600 0.068 0.000 1.029 7 E CA 1.787 58.235 56.400 0.080 0.000 0.828 7 E CB -0.393 29.327 29.700 0.034 0.000 0.737 7 E HN 0.379 nan 8.360 nan 0.000 0.464 8 N N 0.035 118.777 118.700 0.069 0.000 2.234 8 N HA 0.156 4.892 4.740 -0.006 0.000 0.227 8 N C -0.351 175.190 175.510 0.052 0.000 1.151 8 N CA -0.109 52.970 53.050 0.049 0.000 0.865 8 N CB 0.707 39.214 38.487 0.033 0.000 1.066 8 N HN 0.123 nan 8.380 nan 0.000 0.515 9 I N 1.932 122.547 120.570 0.074 0.000 2.775 9 I HA -0.081 4.085 4.170 -0.006 0.000 0.290 9 I C 1.162 177.295 176.117 0.027 0.000 1.203 9 I CA 0.557 61.889 61.300 0.054 0.000 1.433 9 I CB 0.481 38.514 38.000 0.054 0.000 1.354 9 I HN 0.030 nan 8.210 nan 0.000 0.579 10 T N 3.692 118.255 114.554 0.016 0.000 2.799 10 T HA 0.606 4.952 4.350 -0.006 0.000 0.286 10 T C 0.094 174.792 174.700 -0.003 0.000 0.973 10 T CA -0.991 61.113 62.100 0.007 0.000 1.035 10 T CB 1.400 70.272 68.868 0.006 0.000 0.932 10 T HN 0.695 nan 8.240 nan 0.000 0.469 11 A N 3.124 125.941 122.820 -0.004 0.000 2.540 11 A HA 0.546 4.863 4.320 -0.006 0.000 0.239 11 A C 0.990 178.567 177.584 -0.013 0.000 1.061 11 A CA -0.160 51.871 52.037 -0.011 0.000 0.758 11 A CB -0.750 18.246 19.000 -0.007 0.000 0.991 11 A HN 1.523 nan 8.150 nan 0.000 0.502 12 A N 4.507 127.317 122.820 -0.018 0.000 2.401 12 A HA 0.590 4.906 4.320 -0.006 0.000 0.259 12 A C -1.443 176.131 177.584 -0.016 0.000 1.103 12 A CA -1.153 50.873 52.037 -0.019 0.000 0.789 12 A CB -0.584 18.401 19.000 -0.026 0.000 1.035 12 A HN 0.807 nan 8.150 nan 0.000 0.491 13 P HA 0.345 nan 4.420 nan 0.000 0.269 13 P C -0.046 177.246 177.300 -0.014 0.000 1.217 13 P CA -0.039 63.053 63.100 -0.014 0.000 0.783 13 P CB 0.429 32.119 31.700 -0.017 0.000 0.898 14 A N 1.335 124.151 122.820 -0.007 0.000 2.407 14 A HA 0.138 4.455 4.320 -0.006 0.000 0.248 14 A C 0.456 178.034 177.584 -0.010 0.000 1.082 14 A CA -0.409 51.627 52.037 -0.002 0.000 0.785 14 A CB -0.123 18.884 19.000 0.011 0.000 1.020 14 A HN 0.673 nan 8.150 nan 0.000 0.489 15 D N 2.443 122.836 120.400 -0.011 0.000 2.390 15 D HA 0.120 4.756 4.640 -0.006 0.000 0.249 15 D C -1.436 174.859 176.300 -0.008 0.000 1.144 15 D CA -1.392 52.593 54.000 -0.025 0.000 0.880 15 D CB 1.135 41.921 40.800 -0.023 0.000 1.182 15 D HN 0.172 nan 8.370 nan 0.000 0.451 16 P HA -0.130 nan 4.420 nan 0.000 0.217 16 P C 1.530 178.850 177.300 0.032 0.000 1.148 16 P CA 1.048 64.149 63.100 0.001 0.000 0.828 16 P CB 0.421 32.110 31.700 -0.018 0.000 0.783 17 I N -1.991 118.600 120.570 0.035 0.000 2.522 17 I HA -0.071 4.095 4.170 -0.006 0.000 0.240 17 I C 2.168 178.331 176.117 0.076 0.000 1.078 17 I CA 0.638 61.986 61.300 0.080 0.000 1.422 17 I CB -1.113 36.962 38.000 0.124 0.000 1.188 17 I HN -0.141 nan 8.210 nan 0.000 0.442 18 L N 1.593 122.852 121.223 0.061 0.000 2.131 18 L HA -0.078 4.258 4.340 -0.006 0.000 0.210 18 L C 2.630 179.532 176.870 0.053 0.000 1.092 18 L CA 1.885 56.757 54.840 0.053 0.000 0.759 18 L CB -1.696 40.387 42.059 0.039 0.000 0.903 18 L HN 0.248 nan 8.230 nan 0.000 0.435 19 G N -1.249 107.581 108.800 0.049 0.000 2.422 19 G HA2 -0.202 3.754 3.960 -0.006 0.000 0.218 19 G HA3 -0.202 3.754 3.960 -0.006 0.000 0.218 19 G C 1.708 176.664 174.900 0.093 0.000 1.146 19 G CA 0.440 45.574 45.100 0.056 0.000 0.769 19 G HN 0.308 nan 8.290 nan 0.000 0.547 20 L N 0.400 121.691 121.223 0.114 0.000 2.109 20 L HA 0.012 4.348 4.340 -0.006 0.000 0.207 20 L C 3.367 180.369 176.870 0.220 0.000 1.086 20 L CA 1.014 55.968 54.840 0.190 0.000 0.760 20 L CB -0.382 41.795 42.059 0.196 0.000 0.910 20 L HN 0.342 nan 8.230 nan 0.000 0.437 21 A N 0.034 122.934 122.820 0.133 0.000 1.986 21 A HA -0.282 4.034 4.320 -0.006 0.000 0.220 21 A C 1.705 179.363 177.584 0.124 0.000 1.171 21 A CA 2.345 54.439 52.037 0.095 0.000 0.640 21 A CB -0.564 18.462 19.000 0.044 0.000 0.811 21 A HN 0.444 nan 8.150 nan 0.000 0.451 22 D N -0.761 119.701 120.400 0.103 0.000 2.194 22 D HA -0.014 4.622 4.640 -0.006 0.000 0.204 22 D C 1.797 178.147 176.300 0.084 0.000 0.964 22 D CA 0.553 54.598 54.000 0.075 0.000 0.846 22 D CB -0.136 40.695 40.800 0.053 0.000 0.962 22 D HN 0.395 nan 8.370 nan 0.000 0.490 23 L N -0.254 121.054 121.223 0.142 0.000 2.093 23 L HA -0.097 4.240 4.340 -0.006 0.000 0.208 23 L C 1.861 178.835 176.870 0.173 0.000 1.085 23 L CA 0.918 55.867 54.840 0.183 0.000 0.755 23 L CB -0.077 42.146 42.059 0.274 0.000 0.904 23 L HN 0.061 nan 8.230 nan 0.000 0.435 24 F N 0.182 120.085 119.950 -0.079 0.000 2.325 24 F HA -0.137 4.387 4.527 -0.006 0.000 0.299 24 F C 2.506 178.113 175.800 -0.322 0.000 1.090 24 F CA 1.032 58.676 58.000 -0.594 0.000 1.392 24 F CB -0.100 38.318 39.000 -0.969 0.000 1.053 24 F HN -0.098 nan 8.300 nan 0.000 0.521 25 R N 0.367 120.791 120.500 -0.126 0.000 2.193 25 R HA 0.158 4.494 4.340 -0.006 0.000 0.213 25 R C 1.206 177.393 176.300 -0.188 0.000 1.055 25 R CA 0.814 56.819 56.100 -0.157 0.000 0.995 25 R CB -0.241 30.050 30.300 -0.013 0.000 0.893 25 R HN 0.228 nan 8.270 nan 0.000 0.459 26 A N 1.186 123.923 122.820 -0.139 0.000 2.988 26 A HA 0.104 4.421 4.320 -0.006 0.000 0.288 26 A C -0.910 176.606 177.584 -0.113 0.000 1.385 26 A CA -0.237 51.741 52.037 -0.098 0.000 1.001 26 A CB -0.157 18.821 19.000 -0.037 0.000 1.071 26 A HN 0.413 nan 8.150 nan 0.000 0.608 27 D N -0.553 119.722 120.400 -0.207 0.000 2.452 27 D HA 0.096 4.732 4.640 -0.006 0.000 0.226 27 D C -1.434 174.712 176.300 -0.257 0.000 1.366 27 D CA -0.285 53.604 54.000 -0.185 0.000 0.986 27 D CB 1.051 41.794 40.800 -0.094 0.000 1.420 27 D HN -0.139 nan 8.370 nan 0.000 0.583 28 E N 2.590 122.694 120.200 -0.161 0.000 2.427 28 E HA 0.260 4.607 4.350 -0.006 0.000 0.259 28 E C -0.231 176.315 176.600 -0.090 0.000 1.267 28 E CA -0.231 56.085 56.400 -0.140 0.000 1.425 28 E CB 0.256 29.895 29.700 -0.100 0.000 1.482 28 E HN 0.365 nan 8.360 nan 0.000 0.460 29 R N 0.947 121.394 120.500 -0.088 0.000 2.549 29 R HA 0.308 4.645 4.340 -0.006 0.000 0.267 29 R C -1.331 174.955 176.300 -0.022 0.000 1.045 29 R CA -1.636 54.442 56.100 -0.035 0.000 1.115 29 R CB 0.420 30.716 30.300 -0.006 0.000 1.121 29 R HN 0.140 nan 8.270 nan 0.000 0.543 30 P HA -0.163 nan 4.420 nan 0.000 0.211 30 P C 0.492 177.811 177.300 0.031 0.000 0.969 30 P CA 0.959 64.067 63.100 0.014 0.000 0.938 30 P CB -0.410 31.305 31.700 0.024 0.000 0.603 31 G N 0.593 109.425 108.800 0.053 0.000 3.003 31 G HA2 0.052 4.008 3.960 -0.006 0.000 0.266 31 G HA3 0.052 4.008 3.960 -0.006 0.000 0.266 31 G C 0.091 175.057 174.900 0.110 0.000 0.755 31 G CA -0.225 44.917 45.100 0.070 0.000 2.061 31 G HN 0.230 nan 8.290 nan 0.000 0.599 32 K N 1.869 122.341 120.400 0.121 0.000 2.267 32 K HA 0.376 4.692 4.320 -0.006 0.000 0.282 32 K C -0.060 176.712 176.600 0.286 0.000 1.078 32 K CA -0.503 55.914 56.287 0.215 0.000 0.903 32 K CB 0.561 33.133 32.500 0.121 0.000 1.111 32 K HN 0.247 nan 8.250 nan 0.000 0.475 33 I N 3.109 123.835 120.570 0.260 0.000 2.385 33 I HA 0.132 4.298 4.170 -0.006 0.000 0.294 33 I C 0.012 176.142 176.117 0.023 0.000 0.988 33 I CA -0.776 60.598 61.300 0.123 0.000 1.265 33 I CB 1.292 39.319 38.000 0.044 0.000 1.388 33 I HN 0.501 nan 8.210 nan 0.000 0.480 34 N N 6.891 125.435 118.700 -0.260 0.000 2.626 34 N HA 0.370 5.106 4.740 -0.006 0.000 0.242 34 N C -0.408 174.906 175.510 -0.326 0.000 1.005 34 N CA -0.320 52.376 53.050 -0.589 0.000 0.905 34 N CB 0.768 38.490 38.487 -1.274 0.000 1.128 34 N HN 0.586 nan 8.380 nan 0.000 0.512 35 L N 1.525 122.637 121.223 -0.185 0.000 2.857 35 L HA 0.431 4.767 4.340 -0.006 0.000 0.249 35 L C 1.424 178.260 176.870 -0.057 0.000 1.172 35 L CA -0.130 54.630 54.840 -0.132 0.000 0.980 35 L CB 0.761 42.762 42.059 -0.098 0.000 1.299 35 L HN 0.557 nan 8.230 nan 0.000 0.535 36 G N 0.148 108.920 108.800 -0.045 0.000 3.502 36 G HA2 0.296 4.253 3.960 -0.006 0.000 0.267 36 G HA3 0.296 4.253 3.960 -0.006 0.000 0.267 36 G C -0.099 174.846 174.900 0.076 0.000 1.090 36 G CA 0.069 45.202 45.100 0.055 0.000 0.795 36 G HN 0.165 nan 8.290 nan 0.000 0.535 37 I N -0.460 120.113 120.570 0.005 0.000 2.608 37 I HA 0.622 4.788 4.170 -0.006 0.000 0.295 37 I C 0.682 176.788 176.117 -0.019 0.000 1.049 37 I CA -1.100 60.217 61.300 0.028 0.000 1.063 37 I CB 2.148 40.126 38.000 -0.037 0.000 1.248 37 I HN -0.079 nan 8.210 nan 0.000 0.424 38 G N 6.685 115.517 108.800 0.055 0.000 3.574 38 G HA2 0.352 4.309 3.960 -0.006 0.000 0.262 38 G HA3 0.352 4.309 3.960 -0.006 0.000 0.262 38 G C -0.318 174.490 174.900 -0.153 0.000 1.231 38 G CA -0.052 44.967 45.100 -0.134 0.000 1.608 38 G HN 0.335 nan 8.290 nan 0.000 0.628 39 V N 0.422 120.226 119.914 -0.182 0.000 2.612 39 V HA 0.346 4.463 4.120 -0.006 0.000 0.301 39 V C -0.353 175.666 176.094 -0.125 0.000 1.046 39 V CA -1.201 60.977 62.300 -0.203 0.000 0.946 39 V CB 1.670 33.227 31.823 -0.444 0.000 1.003 39 V HN 0.456 nan 8.190 nan 0.000 0.459 40 Y N 4.854 125.112 120.300 -0.069 0.000 2.346 40 Y HA 0.406 4.952 4.550 -0.006 0.000 0.330 40 Y C 0.229 176.095 175.900 -0.056 0.000 1.178 40 Y CA -0.025 58.035 58.100 -0.067 0.000 1.331 40 Y CB 0.499 38.984 38.460 0.042 0.000 1.253 40 Y HN 0.511 nan 8.280 nan 0.000 0.529 41 K N 4.857 124.676 120.400 -0.968 0.000 2.318 41 K HA 0.231 4.547 4.320 -0.006 0.000 0.249 41 K C -1.048 175.013 176.600 -0.898 0.000 0.942 41 K CA -1.032 54.849 56.287 -0.678 0.000 0.808 41 K CB 1.527 33.786 32.500 -0.402 0.000 1.189 41 K HN 0.787 nan 8.250 nan 0.000 0.428 42 D N 0.625 120.783 120.400 -0.403 0.000 2.511 42 D HA -0.037 4.600 4.640 -0.006 0.000 0.276 42 D C 0.958 177.170 176.300 -0.147 0.000 1.220 42 D CA -0.267 53.611 54.000 -0.204 0.000 1.077 42 D CB 0.402 41.214 40.800 0.019 0.000 1.126 42 D HN 0.486 nan 8.370 nan 0.000 0.583 43 E N -0.733 119.431 120.200 -0.060 0.000 2.333 43 E HA -0.191 4.155 4.350 -0.006 0.000 0.198 43 E C 1.525 178.095 176.600 -0.049 0.000 1.007 43 E CA 1.723 58.092 56.400 -0.050 0.000 0.845 43 E CB -1.498 28.189 29.700 -0.021 0.000 0.766 43 E HN 0.599 nan 8.360 nan 0.000 0.507 44 T N -2.620 111.908 114.554 -0.044 0.000 3.129 44 T HA 0.325 4.672 4.350 -0.006 0.000 0.251 44 T C 1.361 176.030 174.700 -0.053 0.000 1.117 44 T CA 0.622 62.700 62.100 -0.036 0.000 1.034 44 T CB -0.427 68.431 68.868 -0.018 0.000 0.968 44 T HN 0.401 nan 8.240 nan 0.000 0.526 45 G N 1.084 109.831 108.800 -0.088 0.000 2.198 45 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.257 45 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.257 45 G C -0.199 174.642 174.900 -0.099 0.000 1.042 45 G CA 0.321 45.357 45.100 -0.108 0.000 0.791 45 G HN 0.709 nan 8.290 nan 0.000 0.502 46 K N -0.804 119.542 120.400 -0.091 0.000 2.350 46 K HA 0.685 5.001 4.320 -0.006 0.000 0.241 46 K C -0.471 176.098 176.600 -0.052 0.000 0.994 46 K CA -0.701 55.550 56.287 -0.059 0.000 0.839 46 K CB 1.684 34.172 32.500 -0.020 0.000 1.244 46 K HN 0.004 nan 8.250 nan 0.000 0.443 47 T N 3.600 118.146 114.554 -0.012 0.000 3.154 47 T HA 0.283 4.629 4.350 -0.006 0.000 0.381 47 T C -2.285 172.484 174.700 0.114 0.000 1.368 47 T CA -1.320 60.816 62.100 0.060 0.000 1.155 47 T CB 0.430 69.292 68.868 -0.010 0.000 1.120 47 T HN 0.367 nan 8.240 nan 0.000 0.570 48 P HA 0.443 nan 4.420 nan 0.000 0.278 48 P C -0.552 176.845 177.300 0.162 0.000 1.258 48 P CA -0.633 62.547 63.100 0.132 0.000 0.811 48 P CB 0.768 32.540 31.700 0.120 0.000 1.063 49 V N 2.404 122.394 119.914 0.127 0.000 2.432 49 V HA 0.035 4.151 4.120 -0.006 0.000 0.271 49 V C 0.793 176.953 176.094 0.111 0.000 1.046 49 V CA -0.519 61.857 62.300 0.128 0.000 0.945 49 V CB 0.291 32.178 31.823 0.107 0.000 0.992 49 V HN 0.378 nan 8.190 nan 0.000 0.471 50 L N 4.650 125.943 121.223 0.117 0.000 2.492 50 L HA 0.039 4.375 4.340 -0.006 0.000 0.280 50 L C 1.955 178.873 176.870 0.080 0.000 1.240 50 L CA 1.297 56.193 54.840 0.092 0.000 0.831 50 L CB 0.437 42.558 42.059 0.103 0.000 1.100 50 L HN 0.895 nan 8.230 nan 0.000 0.505 51 T N -2.158 112.432 114.554 0.060 0.000 2.942 51 T HA -0.096 4.251 4.350 -0.006 0.000 0.265 51 T C 1.777 176.511 174.700 0.057 0.000 1.062 51 T CA 1.135 63.267 62.100 0.052 0.000 1.139 51 T CB -0.101 68.789 68.868 0.036 0.000 0.883 51 T HN 0.707 nan 8.240 nan 0.000 0.468 52 S N 1.376 117.116 115.700 0.068 0.000 2.368 52 S HA -0.082 4.384 4.470 -0.006 0.000 0.225 52 S C 2.055 176.696 174.600 0.070 0.000 1.030 52 S CA 1.313 59.557 58.200 0.074 0.000 0.999 52 S CB -1.136 62.136 63.200 0.119 0.000 0.844 52 S HN 0.384 nan 8.310 nan 0.000 0.459 53 V N 2.583 122.552 119.914 0.092 0.000 2.295 53 V HA -0.166 3.951 4.120 -0.006 0.000 0.246 53 V C 2.833 178.972 176.094 0.075 0.000 1.049 53 V CA 1.837 64.190 62.300 0.089 0.000 1.024 53 V CB -0.658 31.236 31.823 0.119 0.000 0.648 53 V HN 0.399 nan 8.190 nan 0.000 0.447 54 K N 0.278 120.725 120.400 0.078 0.000 2.063 54 K HA -0.193 4.124 4.320 -0.006 0.000 0.208 54 K C 2.181 178.823 176.600 0.069 0.000 1.048 54 K CA 1.506 57.838 56.287 0.075 0.000 0.928 54 K CB -0.378 32.161 32.500 0.066 0.000 0.713 54 K HN 0.455 nan 8.250 nan 0.000 0.442 55 K N 0.242 120.678 120.400 0.060 0.000 2.057 55 K HA -0.101 4.216 4.320 -0.006 0.000 0.207 55 K C 2.196 178.839 176.600 0.071 0.000 1.049 55 K CA 1.285 57.607 56.287 0.058 0.000 0.931 55 K CB -0.138 32.386 32.500 0.040 0.000 0.714 55 K HN 0.116 nan 8.250 nan 0.000 0.440 56 A N 1.676 124.525 122.820 0.047 0.000 1.898 56 A HA -0.188 4.129 4.320 -0.006 0.000 0.216 56 A C 1.773 179.410 177.584 0.089 0.000 1.181 56 A CA 1.410 53.470 52.037 0.038 0.000 0.620 56 A CB -0.369 18.614 19.000 -0.028 0.000 0.819 56 A HN 0.315 nan 8.150 nan 0.000 0.442 57 E N -0.766 119.477 120.200 0.072 0.000 2.333 57 E HA -0.240 4.106 4.350 -0.006 0.000 0.198 57 E C 2.056 178.724 176.600 0.115 0.000 1.007 57 E CA 1.189 57.651 56.400 0.102 0.000 0.845 57 E CB -0.089 29.704 29.700 0.156 0.000 0.766 57 E HN 0.849 nan 8.360 nan 0.000 0.507 58 Q N -0.082 119.785 119.800 0.111 0.000 2.123 58 Q HA -0.170 4.166 4.340 -0.006 0.000 0.196 58 Q C 1.920 177.965 176.000 0.074 0.000 0.958 58 Q CA 0.744 56.599 55.803 0.086 0.000 0.841 58 Q CB -0.172 28.616 28.738 0.083 0.000 0.915 58 Q HN 0.304 nan 8.270 nan 0.000 0.455 59 Y N 0.583 120.884 120.300 0.002 0.000 2.053 59 Y HA -0.315 4.232 4.550 -0.005 0.000 0.277 59 Y C 1.675 177.570 175.900 -0.008 0.000 1.159 59 Y CA 1.736 59.833 58.100 -0.006 0.000 1.125 59 Y CB -0.423 38.027 38.460 -0.016 0.000 0.969 59 Y HN 0.211 nan 8.280 nan 0.000 0.492 60 L N 0.177 121.445 121.223 0.075 0.000 2.013 60 L HA -0.282 4.055 4.340 -0.006 0.000 0.212 60 L C 2.586 179.423 176.870 -0.056 0.000 1.073 60 L CA 1.642 56.483 54.840 0.002 0.000 0.753 60 L CB -1.400 40.689 42.059 0.049 0.000 0.890 60 L HN 0.440 nan 8.230 nan 0.000 0.432 61 L N -1.055 120.160 121.223 -0.014 0.000 2.083 61 L HA -0.248 4.089 4.340 -0.006 0.000 0.209 61 L C 2.347 179.177 176.870 -0.068 0.000 1.083 61 L CA 1.505 56.335 54.840 -0.017 0.000 0.752 61 L CB -0.078 41.988 42.059 0.011 0.000 0.899 61 L HN 0.400 nan 8.230 nan 0.000 0.433 62 E N -0.574 119.553 120.200 -0.122 0.000 2.170 62 E HA -0.136 4.210 4.350 -0.006 0.000 0.191 62 E C 1.549 178.023 176.600 -0.210 0.000 0.981 62 E CA 1.079 57.387 56.400 -0.153 0.000 0.830 62 E CB 0.239 29.843 29.700 -0.160 0.000 0.775 62 E HN 0.509 nan 8.360 nan 0.000 0.470 63 N N -0.026 118.483 118.700 -0.317 0.000 2.432 63 N HA 0.020 4.756 4.740 -0.006 0.000 0.174 63 N C 0.124 175.542 175.510 -0.154 0.000 1.037 63 N CA 0.144 53.019 53.050 -0.292 0.000 0.892 63 N CB 0.300 38.484 38.487 -0.505 0.000 1.049 63 N HN 0.044 nan 8.380 nan 0.000 0.442 67 T N 0.394 114.932 114.554 -0.026 0.000 2.893 67 T HA 0.508 4.855 4.350 -0.006 0.000 0.337 67 T C -1.596 173.083 174.700 -0.035 0.000 1.587 67 T CA -0.603 61.479 62.100 -0.030 0.000 1.066 67 T CB 1.987 70.841 68.868 -0.023 0.000 1.414 67 T HN 0.112 nan 8.240 nan 0.000 0.488 68 K N 1.994 122.361 120.400 -0.055 0.000 2.593 68 K HA 0.252 4.568 4.320 -0.006 0.000 0.208 68 K C 0.536 177.060 176.600 -0.128 0.000 1.051 68 K CA -0.272 55.970 56.287 -0.075 0.000 1.111 68 K CB 0.165 32.620 32.500 -0.075 0.000 0.849 68 K HN 0.491 nan 8.250 nan 0.000 0.479 69 N N 0.764 119.405 118.700 -0.098 0.000 2.492 69 N HA -0.022 4.714 4.740 -0.006 0.000 0.260 69 N C -0.571 174.908 175.510 -0.051 0.000 1.215 69 N CA -0.276 52.709 53.050 -0.108 0.000 0.923 69 N CB 0.422 38.898 38.487 -0.018 0.000 1.092 69 N HN -0.057 nan 8.380 nan 0.000 0.448 70 Y N 1.796 122.102 120.300 0.010 0.000 3.073 70 Y HA -0.147 4.400 4.550 -0.006 0.000 0.343 70 Y C 0.841 176.749 175.900 0.013 0.000 1.274 70 Y CA 0.486 58.594 58.100 0.013 0.000 1.554 70 Y CB 0.242 38.710 38.460 0.014 0.000 1.250 70 Y HN 0.290 nan 8.280 nan 0.000 0.622 71 L N 2.233 123.580 121.223 0.207 0.000 2.439 71 L HA 0.465 4.802 4.340 -0.006 0.000 0.259 71 L C 1.148 178.088 176.870 0.117 0.000 1.129 71 L CA -0.625 54.287 54.840 0.120 0.000 0.803 71 L CB 0.581 42.688 42.059 0.079 0.000 1.161 71 L HN 0.812 nan 8.230 nan 0.000 0.462 72 G N 0.084 108.934 108.800 0.082 0.000 2.606 72 G HA2 0.258 4.214 3.960 -0.006 0.000 0.252 72 G HA3 0.258 4.214 3.960 -0.006 0.000 0.252 72 G C 1.049 175.982 174.900 0.056 0.000 1.206 72 G CA -0.571 44.565 45.100 0.059 0.000 0.861 72 G HN 0.672 nan 8.290 nan 0.000 0.561 73 I N 0.359 120.940 120.570 0.018 0.000 2.229 73 I HA -0.227 3.940 4.170 -0.006 0.000 0.250 73 I C 1.976 178.122 176.117 0.047 0.000 1.096 73 I CA 1.867 63.164 61.300 -0.005 0.000 1.358 73 I CB -0.224 37.730 38.000 -0.077 0.000 1.047 73 I HN 0.582 nan 8.210 nan 0.000 0.422 74 D N 0.264 120.720 120.400 0.093 0.000 2.339 74 D HA 0.199 4.835 4.640 -0.006 0.000 0.217 74 D C 1.112 177.517 176.300 0.175 0.000 1.050 74 D CA 0.781 54.890 54.000 0.180 0.000 0.856 74 D CB 0.056 41.065 40.800 0.349 0.000 0.922 74 D HN 0.415 nan 8.370 nan 0.000 0.518 75 G N 1.096 109.966 108.800 0.116 0.000 2.527 75 G HA2 -0.209 3.748 3.960 -0.006 0.000 0.227 75 G HA3 -0.209 3.748 3.960 -0.006 0.000 0.227 75 G C -0.405 174.539 174.900 0.074 0.000 1.291 75 G CA -0.260 44.880 45.100 0.067 0.000 0.904 75 G HN 0.249 nan 8.290 nan 0.000 0.577 76 I N 2.552 123.149 120.570 0.046 0.000 2.452 76 I HA 0.162 4.328 4.170 -0.006 0.000 0.287 76 I C -1.052 175.151 176.117 0.143 0.000 1.079 76 I CA -1.405 59.940 61.300 0.075 0.000 1.387 76 I CB 1.077 39.101 38.000 0.040 0.000 1.404 76 I HN 0.266 nan 8.210 nan 0.000 0.522 77 P HA -0.170 nan 4.420 nan 0.000 0.215 77 P C 1.368 178.711 177.300 0.072 0.000 1.157 77 P CA 1.187 64.337 63.100 0.085 0.000 0.868 77 P CB 0.232 31.965 31.700 0.056 0.000 0.788 78 E N -1.345 118.890 120.200 0.059 0.000 2.085 78 E HA -0.201 4.146 4.350 -0.006 0.000 0.194 78 E C 1.898 178.510 176.600 0.019 0.000 0.994 78 E CA 0.968 57.383 56.400 0.024 0.000 0.801 78 E CB -0.772 28.934 29.700 0.010 0.000 0.743 78 E HN 0.226 nan 8.360 nan 0.000 0.453 79 F N 1.039 120.943 119.950 -0.077 0.000 2.126 79 F HA -0.166 4.357 4.527 -0.006 0.000 0.299 79 F C 2.187 177.958 175.800 -0.048 0.000 1.096 79 F CA 2.010 59.948 58.000 -0.103 0.000 1.255 79 F CB -0.584 38.356 39.000 -0.100 0.000 0.997 79 F HN -0.005 nan 8.300 nan 0.000 0.479 80 G N -0.121 108.713 108.800 0.057 0.000 2.433 80 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.216 80 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.216 80 G C 1.719 176.571 174.900 -0.080 0.000 1.186 80 G CA 0.843 45.939 45.100 -0.008 0.000 0.779 80 G HN 0.296 nan 8.290 nan 0.000 0.543 81 R N -0.394 120.074 120.500 -0.053 0.000 2.091 81 R HA -0.038 4.299 4.340 -0.006 0.000 0.238 81 R C 2.675 178.924 176.300 -0.085 0.000 1.136 81 R CA 1.430 57.500 56.100 -0.050 0.000 0.959 81 R CB -1.046 29.236 30.300 -0.031 0.000 0.856 81 R HN 0.397 nan 8.270 nan 0.000 0.437 82 C N -0.315 118.900 119.300 -0.141 0.000 2.413 82 C HA -0.123 4.333 4.460 -0.006 0.000 0.276 82 C C 2.616 177.490 174.990 -0.193 0.000 1.236 82 C CA 1.373 60.285 59.018 -0.176 0.000 1.735 82 C CB -0.968 26.627 27.740 -0.241 0.000 2.031 82 C HN 0.567 nan 8.230 nan 0.000 0.474 83 T N 0.407 114.790 114.554 -0.285 0.000 2.652 83 T HA -0.252 4.094 4.350 -0.006 0.000 0.267 83 T C 1.802 176.396 174.700 -0.176 0.000 1.039 83 T CA 1.655 63.613 62.100 -0.237 0.000 1.153 83 T CB -0.381 68.287 68.868 -0.333 0.000 0.863 83 T HN 0.633 nan 8.240 nan 0.000 0.428 84 Q N 0.529 120.260 119.800 -0.114 0.000 2.096 84 Q HA -0.160 4.177 4.340 -0.006 0.000 0.204 84 Q C 2.434 178.421 176.000 -0.022 0.000 0.982 84 Q CA 1.546 57.335 55.803 -0.024 0.000 0.850 84 Q CB -0.151 28.650 28.738 0.105 0.000 0.901 84 Q HN 0.642 nan 8.270 nan 0.000 0.422 85 E N 0.306 120.491 120.200 -0.025 0.000 2.110 85 E HA -0.168 4.178 4.350 -0.006 0.000 0.193 85 E C 2.048 178.623 176.600 -0.041 0.000 0.988 85 E CA 0.661 57.057 56.400 -0.007 0.000 0.804 85 E CB -0.061 29.632 29.700 -0.011 0.000 0.745 85 E HN 0.347 nan 8.360 nan 0.000 0.458 86 L N 0.404 121.579 121.223 -0.080 0.000 2.027 86 L HA -0.195 4.142 4.340 -0.006 0.000 0.206 86 L C 2.348 179.133 176.870 -0.142 0.000 1.074 86 L CA 0.600 55.393 54.840 -0.077 0.000 0.745 86 L CB -0.184 41.837 42.059 -0.064 0.000 0.898 86 L HN 0.203 nan 8.230 nan 0.000 0.433 87 L N -0.923 120.131 121.223 -0.280 0.000 1.976 87 L HA -0.191 4.145 4.340 -0.006 0.000 0.209 87 L C 2.130 178.659 176.870 -0.568 0.000 1.071 87 L CA 2.135 56.663 54.840 -0.520 0.000 0.746 87 L CB -0.876 40.584 42.059 -0.999 0.000 0.890 87 L HN 0.098 nan 8.230 nan 0.000 0.432 88 F N -1.164 118.770 119.950 -0.026 0.000 2.582 88 F HA 0.520 5.043 4.527 -0.006 0.000 0.290 88 F C 1.229 177.012 175.800 -0.028 0.000 1.115 88 F CA 0.232 58.208 58.000 -0.040 0.000 1.445 88 F CB -0.516 38.458 39.000 -0.044 0.000 1.126 88 F HN 0.105 nan 8.300 nan 0.000 0.574 89 G N 0.922 109.786 108.800 0.108 0.000 2.592 89 G HA2 -0.102 3.855 3.960 -0.006 0.000 0.685 89 G HA3 -0.102 3.855 3.960 -0.006 0.000 0.685 89 G C 0.532 175.469 174.900 0.063 0.000 1.278 89 G CA -0.396 44.745 45.100 0.068 0.000 0.822 89 G HN 0.279 nan 8.290 nan 0.000 0.652 90 K N -0.061 120.360 120.400 0.035 0.000 2.074 90 K HA -0.002 4.315 4.320 -0.006 0.000 0.209 90 K C 1.801 178.416 176.600 0.026 0.000 1.048 90 K CA 1.884 58.186 56.287 0.025 0.000 0.926 90 K CB -0.005 32.503 32.500 0.014 0.000 0.713 90 K HN 1.238 nan 8.250 nan 0.000 0.444 91 G N 1.431 110.246 108.800 0.025 0.000 3.609 91 G HA2 0.040 3.996 3.960 -0.006 0.000 0.280 91 G HA3 0.040 3.996 3.960 -0.006 0.000 0.280 91 G C -0.372 174.537 174.900 0.016 0.000 1.155 91 G CA -0.461 44.649 45.100 0.017 0.000 0.876 91 G HN 0.295 nan 8.290 nan 0.000 0.535 92 S N -0.133 115.587 115.700 0.033 0.000 2.563 92 S HA 0.350 4.817 4.470 -0.006 0.000 0.284 92 S C 1.842 176.429 174.600 -0.022 0.000 1.331 92 S CA 0.298 58.510 58.200 0.019 0.000 1.047 92 S CB 1.006 64.244 63.200 0.064 0.000 0.859 92 S HN 0.508 nan 8.310 nan 0.000 0.514 93 A N 5.169 127.961 122.820 -0.046 0.000 1.929 93 A HA 0.067 4.383 4.320 -0.006 0.000 0.216 93 A C 2.074 179.602 177.584 -0.094 0.000 1.176 93 A CA 0.937 52.939 52.037 -0.058 0.000 0.628 93 A CB -0.657 18.311 19.000 -0.054 0.000 0.816 93 A HN 0.871 nan 8.150 nan 0.000 0.444 94 L N -0.878 120.244 121.223 -0.169 0.000 2.187 94 L HA -0.198 4.138 4.340 -0.006 0.000 0.213 94 L C 2.343 179.114 176.870 -0.165 0.000 1.100 94 L CA 1.307 56.002 54.840 -0.243 0.000 0.765 94 L CB -0.798 40.935 42.059 -0.542 0.000 0.904 94 L HN 0.370 nan 8.230 nan 0.000 0.437 95 I N -0.230 120.277 120.570 -0.104 0.000 2.339 95 I HA -0.172 3.994 4.170 -0.006 0.000 0.245 95 I C 2.299 178.393 176.117 -0.039 0.000 1.096 95 I CA 0.690 61.963 61.300 -0.044 0.000 1.408 95 I CB -0.206 37.800 38.000 0.010 0.000 1.092 95 I HN 0.261 nan 8.210 nan 0.000 0.423 96 N N 0.842 119.521 118.700 -0.036 0.000 2.084 96 N HA -0.179 4.557 4.740 -0.006 0.000 0.190 96 N C 1.165 176.655 175.510 -0.033 0.000 1.030 96 N CA 1.391 54.424 53.050 -0.028 0.000 0.849 96 N CB -0.543 37.931 38.487 -0.022 0.000 1.012 96 N HN 0.276 nan 8.380 nan 0.000 0.423 97 D N 0.928 121.302 120.400 -0.044 0.000 2.392 97 D HA -0.032 4.605 4.640 -0.006 0.000 0.228 97 D C 0.087 176.360 176.300 -0.044 0.000 1.003 97 D CA 0.350 54.325 54.000 -0.042 0.000 0.917 97 D CB -0.175 40.596 40.800 -0.049 0.000 0.890 97 D HN 0.252 nan 8.370 nan 0.000 0.532 98 K N -0.737 119.634 120.400 -0.049 0.000 3.148 98 K HA -0.260 4.056 4.320 -0.006 0.000 0.267 98 K C 0.874 177.437 176.600 -0.062 0.000 0.996 98 K CA 0.236 56.492 56.287 -0.052 0.000 0.737 98 K CB -1.090 31.388 32.500 -0.037 0.000 1.308 98 K HN 0.085 nan 8.250 nan 0.000 0.470 99 R N 0.012 120.464 120.500 -0.080 0.000 2.317 99 R HA 0.235 4.571 4.340 -0.006 0.000 0.208 99 R C -0.071 176.170 176.300 -0.098 0.000 0.914 99 R CA 0.713 56.763 56.100 -0.082 0.000 1.060 99 R CB 0.655 30.893 30.300 -0.102 0.000 1.015 99 R HN 0.356 nan 8.270 nan 0.000 0.498 100 A N 0.365 123.118 122.820 -0.111 0.000 2.386 100 A HA 0.702 5.018 4.320 -0.006 0.000 0.311 100 A C -1.079 176.410 177.584 -0.159 0.000 1.068 100 A CA -0.856 51.120 52.037 -0.102 0.000 0.743 100 A CB 1.308 20.273 19.000 -0.058 0.000 1.258 100 A HN 0.039 nan 8.150 nan 0.000 0.429 101 R N 0.883 121.230 120.500 -0.255 0.000 2.621 101 R HA 0.685 5.021 4.340 -0.006 0.000 0.292 101 R C -1.238 174.791 176.300 -0.451 0.000 0.969 101 R CA -0.383 55.363 56.100 -0.590 0.000 0.887 101 R CB 1.781 31.340 30.300 -1.236 0.000 1.180 101 R HN 0.710 nan 8.270 nan 0.000 0.450 102 T N 1.248 115.618 114.554 -0.306 0.000 2.807 102 T HA 0.651 4.997 4.350 -0.006 0.000 0.279 102 T C -0.619 174.229 174.700 0.247 0.000 0.993 102 T CA -0.541 61.570 62.100 0.019 0.000 0.970 102 T CB 1.790 70.685 68.868 0.046 0.000 0.950 102 T HN 0.596 nan 8.240 nan 0.000 0.441 103 A N 3.029 126.079 122.820 0.382 0.000 2.304 103 A HA 0.601 4.918 4.320 -0.006 0.000 0.323 103 A C -0.010 177.764 177.584 0.317 0.000 1.195 103 A CA -0.726 51.549 52.037 0.397 0.000 0.826 103 A CB 0.869 20.061 19.000 0.320 0.000 1.184 103 A HN 0.768 nan 8.150 nan 0.000 0.496 104 Q N 1.777 121.750 119.800 0.289 0.000 2.293 104 Q HA 0.416 4.753 4.340 -0.006 0.000 0.263 104 Q C -0.044 176.036 176.000 0.134 0.000 1.002 104 Q CA 0.155 56.084 55.803 0.210 0.000 0.910 104 Q CB 0.511 29.218 28.738 -0.050 0.000 1.185 104 Q HN 0.848 nan 8.270 nan 0.000 0.401 105 T N 0.728 115.347 114.554 0.108 0.000 2.910 105 T HA 0.609 4.955 4.350 -0.006 0.000 0.287 105 T C -2.680 171.953 174.700 -0.110 0.000 1.050 105 T CA -2.228 59.894 62.100 0.038 0.000 1.011 105 T CB 1.667 70.603 68.868 0.113 0.000 1.195 105 T HN 0.429 nan 8.240 nan 0.000 0.540 106 P HA 0.406 nan 4.420 nan 0.000 0.252 106 P C 0.712 177.957 177.300 -0.091 0.000 1.727 106 P CA 0.696 63.656 63.100 -0.233 0.000 1.134 106 P CB -0.363 31.116 31.700 -0.369 0.000 1.876 107 G N 2.509 111.292 108.800 -0.027 0.000 2.829 107 G HA2 -0.137 3.820 3.960 -0.006 0.000 0.628 107 G HA3 -0.137 3.820 3.960 -0.006 0.000 0.628 107 G C 1.008 175.927 174.900 0.032 0.000 1.412 107 G CA -0.505 44.606 45.100 0.017 0.000 0.864 107 G HN 0.441 nan 8.290 nan 0.000 0.544 108 G N -1.247 107.567 108.800 0.023 0.000 2.432 108 G HA2 0.035 3.991 3.960 -0.006 0.000 0.219 108 G HA3 0.035 3.991 3.960 -0.006 0.000 0.219 108 G C 1.847 176.795 174.900 0.080 0.000 1.135 108 G CA 2.351 47.467 45.100 0.028 0.000 0.767 108 G HN 1.280 nan 8.290 nan 0.000 0.550 109 T N 0.916 115.535 114.554 0.107 0.000 2.788 109 T HA -0.026 4.321 4.350 -0.006 0.000 0.268 109 T C 2.499 177.261 174.700 0.104 0.000 1.044 109 T CA 1.309 63.514 62.100 0.176 0.000 1.139 109 T CB -0.436 68.564 68.868 0.220 0.000 0.867 109 T HN 0.347 nan 8.240 nan 0.000 0.454 110 G N 1.131 109.973 108.800 0.069 0.000 2.418 110 G HA2 -0.047 3.909 3.960 -0.006 0.000 0.217 110 G HA3 -0.047 3.909 3.960 -0.006 0.000 0.217 110 G C 1.814 176.781 174.900 0.111 0.000 1.158 110 G CA 0.863 45.998 45.100 0.059 0.000 0.771 110 G HN 0.577 nan 8.290 nan 0.000 0.545 111 A N 0.344 123.229 122.820 0.109 0.000 1.898 111 A HA 0.112 4.428 4.320 -0.006 0.000 0.216 111 A C 2.337 180.004 177.584 0.137 0.000 1.181 111 A CA 1.272 53.388 52.037 0.132 0.000 0.620 111 A CB -0.388 18.684 19.000 0.121 0.000 0.819 111 A HN 0.286 nan 8.150 nan 0.000 0.442 112 L N -0.285 121.012 121.223 0.124 0.000 2.046 112 L HA -0.113 4.224 4.340 -0.006 0.000 0.208 112 L C 2.521 179.429 176.870 0.063 0.000 1.077 112 L CA 2.200 57.104 54.840 0.107 0.000 0.747 112 L CB -1.107 40.989 42.059 0.061 0.000 0.896 112 L HN 0.516 nan 8.230 nan 0.000 0.432 113 R N -0.080 120.449 120.500 0.049 0.000 2.092 113 R HA -0.110 4.226 4.340 -0.006 0.000 0.231 113 R C 2.253 178.625 176.300 0.120 0.000 1.119 113 R CA 1.860 57.990 56.100 0.051 0.000 0.970 113 R CB -0.951 29.378 30.300 0.049 0.000 0.864 113 R HN 0.317 nan 8.270 nan 0.000 0.440 114 V N -0.671 119.333 119.914 0.150 0.000 2.427 114 V HA -0.011 4.105 4.120 -0.006 0.000 0.248 114 V C 2.083 178.289 176.094 0.187 0.000 1.051 114 V CA 1.839 64.235 62.300 0.159 0.000 1.048 114 V CB -1.074 30.842 31.823 0.155 0.000 0.666 114 V HN 0.327 nan 8.190 nan 0.000 0.456 115 A N 0.681 123.617 122.820 0.193 0.000 1.908 115 A HA 0.019 4.335 4.320 -0.006 0.000 0.218 115 A C 2.547 180.340 177.584 0.349 0.000 1.181 115 A CA 2.577 54.763 52.037 0.248 0.000 0.627 115 A CB -1.198 17.949 19.000 0.245 0.000 0.818 115 A HN 1.072 nan 8.150 nan 0.000 0.445 116 A N -0.061 122.948 122.820 0.314 0.000 1.877 116 A HA -0.183 4.133 4.320 -0.006 0.000 0.216 116 A C 1.813 179.540 177.584 0.237 0.000 1.186 116 A CA 1.930 54.162 52.037 0.326 0.000 0.620 116 A CB -0.609 18.577 19.000 0.309 0.000 0.822 116 A HN 0.444 nan 8.150 nan 0.000 0.443 117 D N -1.143 119.375 120.400 0.196 0.000 2.117 117 D HA -0.118 4.519 4.640 -0.006 0.000 0.197 117 D C 1.624 178.023 176.300 0.165 0.000 0.987 117 D CA 1.303 55.391 54.000 0.147 0.000 0.829 117 D CB -0.443 40.426 40.800 0.115 0.000 0.961 117 D HN 0.503 nan 8.370 nan 0.000 0.460 118 F N 1.060 121.051 119.950 0.068 0.000 2.075 118 F HA -0.210 4.314 4.527 -0.006 0.000 0.297 118 F C 1.926 177.768 175.800 0.070 0.000 1.113 118 F CA 1.028 59.065 58.000 0.061 0.000 1.218 118 F CB -0.242 38.802 39.000 0.074 0.000 0.984 118 F HN -0.132 nan 8.300 nan 0.000 0.472 119 L N 1.027 122.332 121.223 0.138 0.000 2.017 119 L HA -0.132 4.204 4.340 -0.006 0.000 0.208 119 L C 2.815 179.646 176.870 -0.065 0.000 1.073 119 L CA 2.017 56.854 54.840 -0.006 0.000 0.745 119 L CB -1.933 40.235 42.059 0.181 0.000 0.894 119 L HN 0.323 nan 8.230 nan 0.000 0.432 120 A N -0.834 121.995 122.820 0.015 0.000 1.933 120 A HA -0.231 4.086 4.320 -0.006 0.000 0.218 120 A C 2.239 179.801 177.584 -0.038 0.000 1.175 120 A CA 1.933 53.972 52.037 0.004 0.000 0.628 120 A CB -0.376 18.649 19.000 0.042 0.000 0.814 120 A HN 0.447 nan 8.150 nan 0.000 0.444 121 K N -0.609 119.752 120.400 -0.064 0.000 2.356 121 K HA 0.131 4.448 4.320 -0.006 0.000 0.195 121 K C 0.345 176.867 176.600 -0.129 0.000 1.037 121 K CA 0.701 56.944 56.287 -0.074 0.000 1.014 121 K CB 0.271 32.743 32.500 -0.046 0.000 0.815 121 K HN 0.383 nan 8.250 nan 0.000 0.507 122 N N 0.331 118.886 118.700 -0.242 0.000 2.377 122 N HA 0.111 4.847 4.740 -0.006 0.000 0.259 122 N C -0.806 174.550 175.510 -0.258 0.000 1.332 122 N CA 0.135 53.023 53.050 -0.270 0.000 0.877 122 N CB 1.636 39.854 38.487 -0.448 0.000 1.299 122 N HN -0.073 nan 8.380 nan 0.000 0.501 123 T N -0.765 113.680 114.554 -0.181 0.000 2.739 123 T HA 0.119 4.466 4.350 -0.006 0.000 0.303 123 T C 0.587 175.256 174.700 -0.053 0.000 1.389 123 T CA -0.355 61.674 62.100 -0.118 0.000 1.001 123 T CB 1.487 70.267 68.868 -0.148 0.000 1.436 123 T HN 0.023 nan 8.240 nan 0.000 0.500 124 S N -0.001 115.689 115.700 -0.016 0.000 2.605 124 S HA 0.192 4.659 4.470 -0.006 0.000 0.217 124 S C 0.670 175.282 174.600 0.020 0.000 0.958 124 S CA -0.304 57.898 58.200 0.004 0.000 0.919 124 S CB -0.335 62.875 63.200 0.016 0.000 0.780 124 S HN 0.464 nan 8.310 nan 0.000 0.507 125 V N 2.400 122.326 119.914 0.020 0.000 2.599 125 V HA 0.200 4.316 4.120 -0.006 0.000 0.300 125 V C 0.410 176.515 176.094 0.018 0.000 1.034 125 V CA 0.499 62.820 62.300 0.034 0.000 1.115 125 V CB 0.301 32.149 31.823 0.041 0.000 0.934 125 V HN 0.442 nan 8.190 nan 0.000 0.485 134 W N 5.878 127.014 121.300 -0.272 0.000 2.316 134 W HA 0.730 5.386 4.660 -0.006 0.000 0.308 134 W C 0.224 176.652 176.519 -0.151 0.000 1.106 134 W CA -0.168 57.074 57.345 -0.170 0.000 1.262 134 W CB 1.815 31.173 29.460 -0.171 0.000 1.233 134 W HN 0.836 nan 8.180 nan 0.000 0.447 135 V N 1.198 121.088 119.914 -0.040 0.000 2.919 135 V HA 0.754 4.870 4.120 -0.006 0.000 0.316 135 V C 0.281 176.025 176.094 -0.583 0.000 1.077 135 V CA -1.175 61.009 62.300 -0.193 0.000 0.977 135 V CB 1.256 33.023 31.823 -0.094 0.000 1.039 135 V HN 0.503 nan 8.190 nan 0.000 0.441 136 S N 2.187 117.424 115.700 -0.771 0.000 2.593 136 S HA 0.275 4.742 4.470 -0.006 0.000 0.269 136 S C -0.035 174.340 174.600 -0.375 0.000 1.334 136 S CA -0.392 57.222 58.200 -0.976 0.000 1.015 136 S CB 0.478 63.223 63.200 -0.758 0.000 0.912 136 S HN 1.133 nan 8.310 nan 0.000 0.541 137 N N 2.303 120.862 118.700 -0.235 0.000 2.524 137 N HA 0.398 5.135 4.740 -0.006 0.000 0.261 137 N C -2.944 172.616 175.510 0.084 0.000 0.998 137 N CA -1.692 51.336 53.050 -0.037 0.000 0.915 137 N CB 1.581 40.072 38.487 0.008 0.000 1.187 137 N HN 0.458 nan 8.380 nan 0.000 0.507 138 P HA 0.391 nan 4.420 nan 0.000 0.287 138 P C -0.858 176.423 177.300 -0.032 0.000 1.296 138 P CA -0.418 62.694 63.100 0.019 0.000 0.811 138 P CB 1.723 33.451 31.700 0.047 0.000 1.211 139 S N -2.002 113.681 115.700 -0.028 0.000 2.688 139 S HA 0.448 4.914 4.470 -0.006 0.000 0.275 139 S C -1.892 172.734 174.600 0.044 0.000 1.175 139 S CA -0.645 57.560 58.200 0.009 0.000 0.818 139 S CB 0.090 63.441 63.200 0.250 0.000 1.157 139 S HN 0.423 nan 8.310 nan 0.000 0.482 140 W N 4.118 125.328 121.300 -0.151 0.000 2.489 140 W HA 0.335 4.992 4.660 -0.005 0.000 0.327 140 W C -2.113 174.283 176.519 -0.205 0.000 1.436 140 W CA -1.680 55.500 57.345 -0.275 0.000 1.315 140 W CB 0.210 29.378 29.460 -0.486 0.000 1.373 140 W HN 0.509 nan 8.180 nan 0.000 0.557 141 P HA -0.261 nan 4.420 nan 0.000 0.220 141 P C 1.269 178.198 177.300 -0.619 0.000 1.144 141 P CA 1.753 64.635 63.100 -0.362 0.000 0.800 141 P CB 0.218 31.776 31.700 -0.236 0.000 0.772 142 N N -1.125 116.770 118.700 -1.342 0.000 2.453 142 N HA -0.136 4.600 4.740 -0.006 0.000 0.183 142 N C 1.561 176.583 175.510 -0.813 0.000 1.041 142 N CA 0.747 53.023 53.050 -1.291 0.000 0.900 142 N CB -0.645 36.665 38.487 -1.963 0.000 0.961 142 N HN 0.318 nan 8.380 nan 0.000 0.443 143 H N -0.252 118.482 119.070 -0.559 0.000 2.267 143 H HA -0.159 4.393 4.556 -0.006 0.000 0.297 143 H C 1.944 177.208 175.328 -0.108 0.000 1.080 143 H CA 1.675 57.615 56.048 -0.180 0.000 1.278 143 H CB 0.074 29.905 29.762 0.115 0.000 1.365 143 H HN 0.171 nan 8.280 nan 0.000 0.489 144 K N 0.702 121.149 120.400 0.079 0.000 2.113 144 K HA -0.157 4.159 4.320 -0.006 0.000 0.208 144 K C 2.210 178.798 176.600 -0.019 0.000 1.047 144 K CA 1.875 58.198 56.287 0.059 0.000 0.928 144 K CB 0.043 32.540 32.500 -0.006 0.000 0.716 144 K HN 0.116 nan 8.250 nan 0.000 0.446 145 S N 0.415 116.037 115.700 -0.131 0.000 2.368 145 S HA -0.131 4.336 4.470 -0.006 0.000 0.224 145 S C 2.038 176.546 174.600 -0.154 0.000 1.029 145 S CA 1.199 59.313 58.200 -0.144 0.000 0.988 145 S CB -0.478 62.608 63.200 -0.189 0.000 0.838 145 S HN 0.419 nan 8.310 nan 0.000 0.462 146 V N 0.333 120.089 119.914 -0.262 0.000 2.295 146 V HA -0.137 3.979 4.120 -0.006 0.000 0.246 146 V C 1.919 177.863 176.094 -0.250 0.000 1.049 146 V CA 1.626 63.748 62.300 -0.296 0.000 1.024 146 V CB -1.253 30.349 31.823 -0.369 0.000 0.648 146 V HN 0.311 nan 8.190 nan 0.000 0.447 147 F N 1.960 121.911 119.950 0.002 0.000 2.069 147 F HA -0.056 4.467 4.527 -0.007 0.000 0.298 147 F C 2.457 178.247 175.800 -0.018 0.000 1.113 147 F CA 2.125 60.122 58.000 -0.005 0.000 1.214 147 F CB -1.515 37.470 39.000 -0.026 0.000 0.978 147 F HN 0.218 nan 8.300 nan 0.000 0.474 148 N N -0.272 118.501 118.700 0.121 0.000 2.289 148 N HA -0.172 4.564 4.740 -0.006 0.000 0.184 148 N C 1.933 177.461 175.510 0.030 0.000 1.016 148 N CA 1.138 54.220 53.050 0.053 0.000 0.872 148 N CB -0.217 38.277 38.487 0.012 0.000 0.973 148 N HN 0.297 nan 8.380 nan 0.000 0.433 149 S N 0.446 116.153 115.700 0.011 0.000 2.423 149 S HA 0.009 4.475 4.470 -0.006 0.000 0.231 149 S C 1.842 176.457 174.600 0.025 0.000 1.014 149 S CA 0.739 58.941 58.200 0.003 0.000 0.965 149 S CB -0.056 63.133 63.200 -0.019 0.000 0.785 149 S HN 0.297 nan 8.310 nan 0.000 0.495 150 A N 0.437 123.288 122.820 0.052 0.000 2.251 150 A HA 0.592 4.908 4.320 -0.006 0.000 0.209 150 A C 1.746 179.367 177.584 0.062 0.000 1.187 150 A CA 0.533 52.612 52.037 0.070 0.000 0.823 150 A CB -1.009 18.059 19.000 0.114 0.000 0.846 150 A HN 1.501 nan 8.150 nan 0.000 0.486 151 G N -1.843 106.988 108.800 0.051 0.000 2.175 151 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.244 151 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.244 151 G C 0.077 174.996 174.900 0.033 0.000 0.982 151 G CA 0.280 45.400 45.100 0.033 0.000 0.641 151 G HN 0.301 nan 8.290 nan 0.000 0.527 155 V N 1.271 121.071 119.914 -0.190 0.000 2.604 155 V HA 0.799 4.915 4.120 -0.006 0.000 0.305 155 V C -1.008 174.864 176.094 -0.370 0.000 1.043 155 V CA -0.448 61.691 62.300 -0.268 0.000 0.888 155 V CB 1.607 33.351 31.823 -0.132 0.000 0.995 155 V HN 0.755 nan 8.190 nan 0.000 0.429 156 R N 3.675 123.808 120.500 -0.612 0.000 2.832 156 R HA 0.654 4.991 4.340 -0.006 0.000 0.271 156 R C -1.010 175.041 176.300 -0.416 0.000 0.996 156 R CA -0.664 54.988 56.100 -0.748 0.000 0.977 156 R CB 2.450 31.717 30.300 -1.722 0.000 1.168 156 R HN 0.883 nan 8.270 nan 0.000 0.482 157 E N 1.287 121.378 120.200 -0.181 0.000 2.212 157 E HA 0.284 4.631 4.350 -0.006 0.000 0.268 157 E C -1.205 175.529 176.600 0.223 0.000 0.902 157 E CA -0.762 55.629 56.400 -0.016 0.000 0.779 157 E CB 1.876 31.542 29.700 -0.057 0.000 1.172 157 E HN 0.429 nan 8.360 nan 0.000 0.409 158 Y N -0.136 120.286 120.300 0.204 0.000 2.420 158 Y HA 0.745 5.291 4.550 -0.007 0.000 0.334 158 Y C -0.052 175.935 175.900 0.144 0.000 1.094 158 Y CA -1.522 56.681 58.100 0.171 0.000 1.126 158 Y CB 0.739 39.249 38.460 0.083 0.000 1.217 158 Y HN 0.508 nan 8.280 nan 0.000 0.462 159 A N 2.249 125.245 122.820 0.294 0.000 2.425 159 A HA 0.314 4.630 4.320 -0.006 0.000 0.242 159 A C -0.601 177.197 177.584 0.356 0.000 1.077 159 A CA 0.293 52.467 52.037 0.228 0.000 0.781 159 A CB -0.071 19.016 19.000 0.146 0.000 1.020 159 A HN 1.052 nan 8.150 nan 0.000 0.494 160 Y N -0.027 120.340 120.300 0.110 0.000 2.855 160 Y HA 0.197 4.743 4.550 -0.007 0.000 0.251 160 Y C -0.356 175.597 175.900 0.089 0.000 1.152 160 Y CA 0.025 58.189 58.100 0.107 0.000 1.201 160 Y CB 0.071 38.536 38.460 0.008 0.000 1.392 160 Y HN 0.664 nan 8.280 nan 0.000 0.470 161 Y N 2.810 123.138 120.300 0.047 0.000 2.320 161 Y HA 0.427 4.973 4.550 -0.007 0.000 0.334 161 Y C -0.604 175.282 175.900 -0.023 0.000 1.055 161 Y CA -1.313 56.778 58.100 -0.016 0.000 1.143 161 Y CB 0.799 39.332 38.460 0.121 0.000 1.193 161 Y HN 0.118 nan 8.280 nan 0.000 0.477 162 D N 5.263 125.054 120.400 -1.016 0.000 2.500 162 D HA 0.273 4.910 4.640 -0.006 0.000 0.219 162 D C 0.876 176.415 176.300 -1.268 0.000 1.137 162 D CA 0.337 53.829 54.000 -0.848 0.000 0.946 162 D CB 0.699 41.192 40.800 -0.512 0.000 1.022 162 D HN 0.792 nan 8.370 nan 0.000 0.518 163 A N 3.851 126.074 122.820 -0.995 0.000 1.971 163 A HA -0.261 4.055 4.320 -0.006 0.000 0.222 163 A C 1.864 179.126 177.584 -0.538 0.000 1.182 163 A CA 1.602 53.358 52.037 -0.468 0.000 0.649 163 A CB -0.293 18.674 19.000 -0.055 0.000 0.818 163 A HN 0.657 nan 8.150 nan 0.000 0.458 164 E N -0.691 119.214 120.200 -0.491 0.000 2.072 164 E HA -0.112 4.234 4.350 -0.006 0.000 0.190 164 E C 1.078 177.331 176.600 -0.579 0.000 0.982 164 E CA 1.272 57.423 56.400 -0.416 0.000 0.803 164 E CB -0.207 29.343 29.700 -0.250 0.000 0.755 164 E HN 0.802 nan 8.360 nan 0.000 0.453 165 N N -0.220 118.103 118.700 -0.628 0.000 2.187 165 N HA 0.028 4.765 4.740 -0.006 0.000 0.212 165 N C -0.849 174.356 175.510 -0.510 0.000 1.152 165 N CA -0.102 52.656 53.050 -0.487 0.000 0.872 165 N CB 0.632 38.964 38.487 -0.258 0.000 1.025 165 N HN 0.130 nan 8.380 nan 0.000 0.514 166 H N 0.298 119.156 119.070 -0.353 0.000 2.677 166 H HA -0.121 4.431 4.556 -0.006 0.000 0.321 166 H C -0.238 175.044 175.328 -0.076 0.000 1.171 166 H CA 1.173 57.062 56.048 -0.266 0.000 1.139 166 H CB -2.289 26.898 29.762 -0.958 0.000 1.515 166 H HN 0.338 nan 8.280 nan 0.000 0.423 167 T N -1.981 112.503 114.554 -0.116 0.000 2.654 167 T HA 0.530 4.876 4.350 -0.006 0.000 0.289 167 T C 0.451 175.069 174.700 -0.137 0.000 1.062 167 T CA -1.109 60.954 62.100 -0.061 0.000 1.041 167 T CB 2.302 71.111 68.868 -0.098 0.000 1.417 167 T HN 0.152 nan 8.240 nan 0.000 0.510 168 L N 2.015 123.127 121.223 -0.185 0.000 2.278 168 L HA 0.310 4.646 4.340 -0.006 0.000 0.287 168 L C -0.534 176.216 176.870 -0.199 0.000 1.072 168 L CA -0.241 54.401 54.840 -0.330 0.000 0.819 168 L CB 0.595 42.443 42.059 -0.352 0.000 1.176 168 L HN 0.704 nan 8.230 nan 0.000 0.435 169 D N 4.302 124.588 120.400 -0.190 0.000 2.508 169 D HA -0.051 4.586 4.640 -0.006 0.000 0.224 169 D C 0.920 177.228 176.300 0.014 0.000 1.171 169 D CA -0.021 53.927 54.000 -0.086 0.000 1.006 169 D CB 0.269 41.010 40.800 -0.099 0.000 1.073 169 D HN 0.420 nan 8.370 nan 0.000 0.513 170 F N 1.978 121.853 119.950 -0.126 0.000 2.161 170 F HA -0.206 4.319 4.527 -0.005 0.000 0.300 170 F C 1.684 177.460 175.800 -0.041 0.000 1.089 170 F CA 1.345 59.294 58.000 -0.085 0.000 1.282 170 F CB 0.277 39.227 39.000 -0.084 0.000 1.010 170 F HN 0.296 nan 8.300 nan 0.000 0.485 171 D N -0.128 120.263 120.400 -0.014 0.000 2.091 171 D HA -0.105 4.531 4.640 -0.006 0.000 0.199 171 D C 2.420 178.669 176.300 -0.084 0.000 0.980 171 D CA 1.473 55.430 54.000 -0.072 0.000 0.831 171 D CB -0.933 39.855 40.800 -0.020 0.000 0.987 171 D HN 0.289 nan 8.370 nan 0.000 0.460 172 A N 1.171 123.965 122.820 -0.044 0.000 1.940 172 A HA -0.159 4.157 4.320 -0.006 0.000 0.219 172 A C 2.213 179.792 177.584 -0.008 0.000 1.176 172 A CA 1.488 53.514 52.037 -0.018 0.000 0.631 172 A CB -0.752 18.247 19.000 -0.003 0.000 0.814 172 A HN 0.289 nan 8.150 nan 0.000 0.446 173 L N -0.489 120.719 121.223 -0.026 0.000 1.976 173 L HA -0.083 4.253 4.340 -0.006 0.000 0.209 173 L C 2.207 178.998 176.870 -0.132 0.000 1.071 173 L CA 2.061 56.903 54.840 0.004 0.000 0.746 173 L CB -0.625 41.485 42.059 0.085 0.000 0.890 173 L HN 0.339 nan 8.230 nan 0.000 0.432 174 I N 0.439 120.845 120.570 -0.273 0.000 2.226 174 I HA -0.288 3.878 4.170 -0.006 0.000 0.245 174 I C 1.982 178.018 176.117 -0.136 0.000 1.100 174 I CA 1.275 62.421 61.300 -0.256 0.000 1.374 174 I CB -0.467 37.314 38.000 -0.366 0.000 1.057 174 I HN 0.455 nan 8.210 nan 0.000 0.413 175 N N 0.283 118.921 118.700 -0.104 0.000 2.289 175 N HA -0.140 4.597 4.740 -0.006 0.000 0.184 175 N C 1.949 177.439 175.510 -0.033 0.000 1.016 175 N CA 1.672 54.690 53.050 -0.053 0.000 0.872 175 N CB -0.274 38.192 38.487 -0.034 0.000 0.973 175 N HN 0.425 nan 8.380 nan 0.000 0.433 176 S N -0.179 115.505 115.700 -0.027 0.000 2.458 176 S HA 0.146 4.612 4.470 -0.006 0.000 0.223 176 S C 1.924 176.446 174.600 -0.131 0.000 1.019 176 S CA -0.032 58.174 58.200 0.009 0.000 0.937 176 S CB -0.340 62.933 63.200 0.121 0.000 0.788 176 S HN 0.155 nan 8.310 nan 0.000 0.511 177 L N 1.929 123.009 121.223 -0.238 0.000 2.275 177 L HA -0.008 4.329 4.340 -0.006 0.000 0.215 177 L C 2.226 178.899 176.870 -0.329 0.000 1.119 177 L CA 0.881 55.408 54.840 -0.521 0.000 0.790 177 L CB -0.781 40.948 42.059 -0.550 0.000 0.919 177 L HN 0.485 nan 8.230 nan 0.000 0.443 178 N N -0.122 118.521 118.700 -0.095 0.000 2.364 178 N HA -0.216 4.520 4.740 -0.006 0.000 0.183 178 N C 1.352 176.862 175.510 0.001 0.000 1.022 178 N CA 0.588 53.652 53.050 0.023 0.000 0.883 178 N CB 0.100 38.592 38.487 0.009 0.000 0.965 178 N HN 0.208 nan 8.380 nan 0.000 0.438 179 E N 0.669 120.818 120.200 -0.086 0.000 2.511 179 E HA 0.134 4.480 4.350 -0.006 0.000 0.196 179 E C -0.233 176.359 176.600 -0.013 0.000 1.066 179 E CA -0.113 56.296 56.400 0.014 0.000 0.871 179 E CB 0.091 29.881 29.700 0.150 0.000 0.863 179 E HN 0.258 nan 8.360 nan 0.000 0.520 180 A N 0.612 123.217 122.820 -0.358 0.000 2.366 180 A HA 0.364 4.680 4.320 -0.006 0.000 0.272 180 A C -0.052 177.675 177.584 0.238 0.000 1.135 180 A CA -0.408 51.380 52.037 -0.415 0.000 0.804 180 A CB 0.427 18.443 19.000 -1.641 0.000 1.064 180 A HN 0.138 nan 8.150 nan 0.000 0.499 181 Q N 0.628 120.602 119.800 0.289 0.000 2.185 181 Q HA 0.608 4.944 4.340 -0.006 0.000 0.225 181 Q C 0.274 176.454 176.000 0.301 0.000 0.983 181 Q CA -0.505 55.457 55.803 0.265 0.000 0.950 181 Q CB 1.177 30.028 28.738 0.187 0.000 1.176 181 Q HN 0.917 nan 8.270 nan 0.000 0.510 182 A N 0.164 123.082 122.820 0.162 0.000 2.488 182 A HA 0.444 4.760 4.320 -0.006 0.000 0.249 182 A C 0.986 178.660 177.584 0.150 0.000 1.083 182 A CA 0.702 52.809 52.037 0.116 0.000 0.768 182 A CB -0.882 18.138 19.000 0.034 0.000 1.017 182 A HN 0.946 nan 8.150 nan 0.000 0.496 183 G N 2.053 110.957 108.800 0.173 0.000 2.175 183 G HA2 -0.176 3.781 3.960 -0.006 0.000 0.244 183 G HA3 -0.176 3.781 3.960 -0.006 0.000 0.244 183 G C -0.101 174.906 174.900 0.178 0.000 0.982 183 G CA 0.298 45.490 45.100 0.154 0.000 0.641 183 G HN 0.800 nan 8.290 nan 0.000 0.527 184 D N -0.135 120.411 120.400 0.244 0.000 2.283 184 D HA 0.544 5.181 4.640 -0.006 0.000 0.248 184 D C 0.470 176.899 176.300 0.216 0.000 1.072 184 D CA -0.200 53.951 54.000 0.252 0.000 0.929 184 D CB 1.821 42.835 40.800 0.356 0.000 1.182 184 D HN 0.089 nan 8.370 nan 0.000 0.433 185 V N 2.074 122.076 119.914 0.146 0.000 2.407 185 V HA 0.250 4.366 4.120 -0.006 0.000 0.278 185 V C 0.053 176.140 176.094 -0.012 0.000 1.037 185 V CA -0.608 61.727 62.300 0.059 0.000 0.900 185 V CB 1.689 33.494 31.823 -0.031 0.000 0.983 185 V HN 0.223 nan 8.190 nan 0.000 0.459 186 V N 6.643 126.480 119.914 -0.127 0.000 2.357 186 V HA 0.395 4.511 4.120 -0.006 0.000 0.284 186 V C -0.133 175.653 176.094 -0.513 0.000 1.018 186 V CA -0.495 61.570 62.300 -0.392 0.000 0.841 186 V CB 1.574 32.918 31.823 -0.798 0.000 0.991 186 V HN 0.709 nan 8.190 nan 0.000 0.437 187 L N 5.871 126.836 121.223 -0.429 0.000 2.305 187 L HA 0.599 4.935 4.340 -0.006 0.000 0.281 187 L C -1.150 175.400 176.870 -0.532 0.000 1.085 187 L CA 0.274 54.863 54.840 -0.418 0.000 0.813 187 L CB 0.544 42.403 42.059 -0.334 0.000 1.157 187 L HN 0.475 nan 8.230 nan 0.000 0.436 188 F N 2.934 122.711 119.950 -0.287 0.000 2.520 188 F HA 0.413 4.936 4.527 -0.005 0.000 0.322 188 F C 0.089 175.785 175.800 -0.172 0.000 1.103 188 F CA -0.665 57.180 58.000 -0.257 0.000 0.926 188 F CB 1.280 39.812 39.000 -0.780 0.000 1.154 188 F HN 0.373 nan 8.300 nan 0.000 0.453 189 H N 2.059 121.290 119.070 0.268 0.000 2.723 189 H HA 0.133 4.685 4.556 -0.006 0.000 0.294 189 H C 1.081 176.645 175.328 0.393 0.000 1.079 189 H CA 0.325 56.540 56.048 0.278 0.000 1.411 189 H CB 1.531 31.438 29.762 0.242 0.000 1.439 189 H HN 0.973 nan 8.280 nan 0.000 0.474 190 G N 3.102 112.113 108.800 0.353 0.000 2.450 190 G HA2 -0.172 3.785 3.960 -0.006 0.000 0.220 190 G HA3 -0.172 3.785 3.960 -0.006 0.000 0.220 190 G C 0.561 175.676 174.900 0.358 0.000 1.130 190 G CA 1.105 46.229 45.100 0.040 0.000 0.760 190 G HN 0.774 nan 8.290 nan 0.000 0.557 191 C N -5.082 114.559 119.300 0.569 0.000 3.275 191 C HA 0.471 4.927 4.460 -0.006 0.000 0.345 191 C C 0.208 175.479 174.990 0.468 0.000 1.257 191 C CA -1.065 58.278 59.018 0.543 0.000 1.203 191 C CB 0.496 28.547 27.740 0.518 0.000 1.492 191 C HN 0.940 nan 8.230 nan 0.000 0.484 192 C N 2.485 122.026 119.300 0.401 0.000 3.873 192 C HA -0.117 4.339 4.460 -0.006 0.000 0.302 192 C C 0.568 175.764 174.990 0.343 0.000 1.266 192 C CA 1.083 60.309 59.018 0.348 0.000 2.185 192 C CB -3.347 24.578 27.740 0.309 0.000 1.380 192 C HN 1.281 nan 8.230 nan 0.000 0.623 193 H N 1.775 120.975 119.070 0.216 0.000 3.115 193 H HA 0.048 4.600 4.556 -0.007 0.000 0.324 193 H C 0.515 175.793 175.328 -0.083 0.000 1.007 193 H CA 1.472 57.517 56.048 -0.005 0.000 1.385 193 H CB 0.548 30.282 29.762 -0.045 0.000 1.351 193 H HN 0.731 nan 8.280 nan 0.000 0.592 194 N N 6.361 124.664 118.700 -0.661 0.000 2.417 194 N HA 0.176 4.912 4.740 -0.006 0.000 0.274 194 N C -2.455 172.582 175.510 -0.789 0.000 0.987 194 N CA -2.291 50.376 53.050 -0.638 0.000 0.912 194 N CB 1.718 39.945 38.487 -0.433 0.000 1.177 194 N HN 0.366 nan 8.380 nan 0.000 0.490 195 P HA 0.228 nan 4.420 nan 0.000 0.280 195 P C 0.492 177.494 177.300 -0.497 0.000 1.431 195 P CA 0.006 62.641 63.100 -0.774 0.000 1.058 195 P CB 0.743 32.106 31.700 -0.560 0.000 1.521 196 T N -0.709 113.633 114.554 -0.353 0.000 2.978 196 T HA 0.190 4.537 4.350 -0.006 0.000 0.262 196 T C 1.615 176.363 174.700 0.081 0.000 1.063 196 T CA 1.702 63.622 62.100 -0.300 0.000 1.140 196 T CB -0.609 68.102 68.868 -0.262 0.000 0.886 196 T HN 0.268 nan 8.240 nan 0.000 0.470 197 G N 1.134 110.061 108.800 0.211 0.000 2.212 197 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.266 197 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.266 197 G C 0.235 175.289 174.900 0.258 0.000 0.978 197 G CA 0.195 45.456 45.100 0.269 0.000 0.632 197 G HN 0.563 nan 8.290 nan 0.000 0.537 198 I N 2.283 122.990 120.570 0.229 0.000 2.337 198 I HA 0.376 4.543 4.170 -0.006 0.000 0.291 198 I C -0.480 175.766 176.117 0.215 0.000 1.046 198 I CA -0.466 60.941 61.300 0.178 0.000 1.324 198 I CB 0.899 38.957 38.000 0.096 0.000 1.409 198 I HN -0.034 nan 8.210 nan 0.000 0.494 199 D N 8.044 128.557 120.400 0.187 0.000 2.299 199 D HA 0.495 5.132 4.640 -0.006 0.000 0.243 199 D C -2.375 173.924 176.300 -0.001 0.000 0.982 199 D CA -1.465 52.660 54.000 0.208 0.000 0.924 199 D CB 1.295 42.283 40.800 0.313 0.000 1.238 199 D HN 0.149 nan 8.370 nan 0.000 0.484 200 P HA 0.198 nan 4.420 nan 0.000 0.276 200 P C -0.004 177.105 177.300 -0.319 0.000 1.244 200 P CA -0.418 62.395 63.100 -0.479 0.000 0.801 200 P CB 0.360 31.435 31.700 -1.042 0.000 1.006 201 T N -0.949 113.451 114.554 -0.256 0.000 2.732 201 T HA 0.091 4.437 4.350 -0.006 0.000 0.287 201 T C 1.157 175.887 174.700 0.049 0.000 0.993 201 T CA -0.518 61.542 62.100 -0.066 0.000 0.966 201 T CB 0.126 68.937 68.868 -0.095 0.000 1.047 201 T HN 0.139 nan 8.240 nan 0.000 0.527 202 L N 0.404 121.731 121.223 0.173 0.000 2.083 202 L HA 0.036 4.373 4.340 -0.006 0.000 0.209 202 L C 2.596 179.583 176.870 0.195 0.000 1.083 202 L CA 1.724 56.730 54.840 0.276 0.000 0.752 202 L CB -1.083 41.088 42.059 0.186 0.000 0.899 202 L HN 0.817 nan 8.230 nan 0.000 0.433 203 E N -1.048 119.193 120.200 0.068 0.000 2.106 203 E HA -0.251 4.096 4.350 -0.006 0.000 0.192 203 E C 2.086 178.684 176.600 -0.005 0.000 0.984 203 E CA 1.348 57.764 56.400 0.027 0.000 0.806 203 E CB -0.075 29.611 29.700 -0.022 0.000 0.750 203 E HN 0.671 nan 8.360 nan 0.000 0.458 204 Q N -0.593 119.121 119.800 -0.145 0.000 2.172 204 Q HA -0.124 4.212 4.340 -0.006 0.000 0.200 204 Q C 1.761 177.811 176.000 0.084 0.000 0.964 204 Q CA 0.946 56.579 55.803 -0.283 0.000 0.855 204 Q CB -0.114 28.125 28.738 -0.831 0.000 0.918 204 Q HN 0.395 nan 8.270 nan 0.000 0.444 205 W N 1.708 123.076 121.300 0.113 0.000 2.355 205 W HA -0.197 4.458 4.660 -0.008 0.000 0.309 205 W C 2.374 179.035 176.519 0.236 0.000 1.206 205 W CA 0.818 58.295 57.345 0.220 0.000 1.284 205 W CB 0.041 29.614 29.460 0.188 0.000 1.145 205 W HN 0.196 nan 8.180 nan 0.000 0.502 206 Q N -0.725 119.305 119.800 0.383 0.000 2.096 206 Q HA -0.202 4.134 4.340 -0.006 0.000 0.204 206 Q C 1.961 178.060 176.000 0.165 0.000 0.982 206 Q CA 2.169 58.103 55.803 0.219 0.000 0.850 206 Q CB -0.814 28.012 28.738 0.148 0.000 0.901 206 Q HN 0.238 nan 8.270 nan 0.000 0.422 207 T N 1.462 116.139 114.554 0.204 0.000 2.777 207 T HA -0.065 4.282 4.350 -0.006 0.000 0.266 207 T C 1.853 176.683 174.700 0.216 0.000 1.040 207 T CA 0.731 62.958 62.100 0.212 0.000 1.141 207 T CB -0.116 68.953 68.868 0.335 0.000 0.868 207 T HN 0.180 nan 8.240 nan 0.000 0.444 208 L N 0.572 121.989 121.223 0.323 0.000 2.141 208 L HA -0.064 4.272 4.340 -0.006 0.000 0.209 208 L C 2.984 179.910 176.870 0.094 0.000 1.094 208 L CA 1.076 56.119 54.840 0.338 0.000 0.763 208 L CB -0.644 41.705 42.059 0.483 0.000 0.908 208 L HN 0.265 nan 8.230 nan 0.000 0.437 209 A N -0.131 122.591 122.820 -0.165 0.000 1.873 209 A HA -0.273 4.043 4.320 -0.006 0.000 0.215 209 A C 2.181 179.577 177.584 -0.314 0.000 1.186 209 A CA 1.769 53.337 52.037 -0.781 0.000 0.616 209 A CB -0.516 18.173 19.000 -0.519 0.000 0.823 209 A HN 0.406 nan 8.150 nan 0.000 0.442 210 Q N -0.458 119.255 119.800 -0.146 0.000 2.084 210 Q HA -0.133 4.204 4.340 -0.006 0.000 0.202 210 Q C 1.827 177.747 176.000 -0.134 0.000 0.978 210 Q CA 1.926 57.656 55.803 -0.121 0.000 0.844 210 Q CB -0.553 28.148 28.738 -0.061 0.000 0.898 210 Q HN 0.487 nan 8.270 nan 0.000 0.426 211 L N 0.044 121.220 121.223 -0.079 0.000 2.083 211 L HA -0.085 4.252 4.340 -0.006 0.000 0.209 211 L C 2.349 179.052 176.870 -0.279 0.000 1.083 211 L CA 2.157 56.928 54.840 -0.115 0.000 0.752 211 L CB -0.982 41.080 42.059 0.005 0.000 0.899 211 L HN 0.370 nan 8.230 nan 0.000 0.433 212 S N -1.573 114.039 115.700 -0.146 0.000 2.368 212 S HA -0.159 4.308 4.470 -0.006 0.000 0.225 212 S C 1.986 176.408 174.600 -0.298 0.000 1.030 212 S CA 1.497 59.575 58.200 -0.204 0.000 0.999 212 S CB -0.390 63.095 63.200 0.475 0.000 0.844 212 S HN 0.303 nan 8.310 nan 0.000 0.459 213 V N 2.779 122.513 119.914 -0.300 0.000 2.237 213 V HA -0.192 3.924 4.120 -0.006 0.000 0.245 213 V C 2.619 178.522 176.094 -0.317 0.000 1.046 213 V CA 2.380 64.437 62.300 -0.405 0.000 1.007 213 V CB -0.864 30.701 31.823 -0.430 0.000 0.638 213 V HN 0.822 nan 8.190 nan 0.000 0.445 214 E N -0.609 119.410 120.200 -0.302 0.000 2.268 214 E HA -0.232 4.115 4.350 -0.006 0.000 0.195 214 E C 1.744 178.138 176.600 -0.342 0.000 0.995 214 E CA 0.972 57.211 56.400 -0.269 0.000 0.836 214 E CB -0.099 29.477 29.700 -0.208 0.000 0.763 214 E HN 0.315 nan 8.360 nan 0.000 0.491 215 K N -0.067 119.994 120.400 -0.564 0.000 2.393 215 K HA 0.162 4.478 4.320 -0.006 0.000 0.193 215 K C 1.027 177.264 176.600 -0.604 0.000 1.026 215 K CA 0.613 56.442 56.287 -0.764 0.000 1.064 215 K CB 0.466 32.093 32.500 -1.456 0.000 0.833 215 K HN 0.333 nan 8.250 nan 0.000 0.521 216 G N 1.161 109.714 108.800 -0.411 0.000 2.147 216 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.244 216 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.244 216 G C -0.182 174.764 174.900 0.076 0.000 1.005 216 G CA 0.191 45.210 45.100 -0.135 0.000 0.713 216 G HN 0.283 nan 8.290 nan 0.000 0.515 217 W N -1.332 120.019 121.300 0.086 0.000 2.126 217 W HA 0.589 5.245 4.660 -0.007 0.000 0.346 217 W C 0.644 177.274 176.519 0.185 0.000 1.279 217 W CA -1.274 56.135 57.345 0.107 0.000 1.259 217 W CB 0.474 30.007 29.460 0.121 0.000 1.133 217 W HN 0.268 nan 8.180 nan 0.000 0.592 218 L N 4.443 125.919 121.223 0.422 0.000 2.280 218 L HA 0.514 4.850 4.340 -0.006 0.000 0.287 218 L C -2.494 174.565 176.870 0.314 0.000 1.023 218 L CA -2.327 52.716 54.840 0.337 0.000 0.819 218 L CB 0.724 42.931 42.059 0.247 0.000 1.212 218 L HN 0.037 nan 8.230 nan 0.000 0.420 219 P HA 0.281 nan 4.420 nan 0.000 0.285 219 P C -1.443 176.000 177.300 0.238 0.000 1.259 219 P CA -0.416 62.883 63.100 0.333 0.000 0.794 219 P CB 1.423 33.406 31.700 0.471 0.000 0.940 220 L N 4.827 126.118 121.223 0.112 0.000 2.342 220 L HA 0.533 4.869 4.340 -0.006 0.000 0.276 220 L C -1.599 175.282 176.870 0.019 0.000 0.997 220 L CA -0.789 54.112 54.840 0.102 0.000 0.838 220 L CB 0.099 42.184 42.059 0.045 0.000 1.224 220 L HN 0.111 nan 8.230 nan 0.000 0.416 221 F N 3.238 123.199 119.950 0.019 0.000 2.408 221 F HA 0.369 4.892 4.527 -0.006 0.000 0.344 221 F C 0.404 176.191 175.800 -0.021 0.000 1.112 221 F CA -0.237 57.732 58.000 -0.051 0.000 1.096 221 F CB 1.311 40.173 39.000 -0.229 0.000 1.129 221 F HN 0.457 nan 8.300 nan 0.000 0.486 222 D N 4.035 124.502 120.400 0.112 0.000 2.373 222 D HA 0.168 4.805 4.640 -0.006 0.000 0.227 222 D C -1.413 175.030 176.300 0.238 0.000 1.091 222 D CA -0.114 53.959 54.000 0.122 0.000 0.840 222 D CB 0.338 41.142 40.800 0.007 0.000 1.060 222 D HN 0.134 nan 8.370 nan 0.000 0.502 223 F N 3.244 123.232 119.950 0.062 0.000 2.443 223 F HA 0.472 4.995 4.527 -0.007 0.000 0.369 223 F C 0.520 176.306 175.800 -0.024 0.000 1.090 223 F CA -1.349 56.672 58.000 0.035 0.000 1.129 223 F CB 1.056 40.040 39.000 -0.027 0.000 1.367 223 F HN 0.491 nan 8.300 nan 0.000 0.465 224 A N 4.360 127.283 122.820 0.173 0.000 2.288 224 A HA 0.272 4.588 4.320 -0.006 0.000 0.216 224 A C 1.062 178.657 177.584 0.019 0.000 1.199 224 A CA 0.080 52.125 52.037 0.013 0.000 0.891 224 A CB 0.203 19.163 19.000 -0.067 0.000 0.923 224 A HN 0.538 nan 8.150 nan 0.000 0.500 225 R N 0.183 120.733 120.500 0.083 0.000 2.711 225 R HA 0.181 4.518 4.340 -0.006 0.000 0.350 225 R C -0.413 175.982 176.300 0.158 0.000 1.146 225 R CA -0.265 55.956 56.100 0.202 0.000 1.190 225 R CB 0.252 30.682 30.300 0.216 0.000 1.312 225 R HN 0.460 nan 8.270 nan 0.000 0.635 226 Q N 0.564 120.250 119.800 -0.191 0.000 2.255 226 Q HA 0.145 4.482 4.340 -0.006 0.000 0.280 226 Q C 0.698 176.592 176.000 -0.176 0.000 1.068 226 Q CA 1.489 57.059 55.803 -0.389 0.000 0.911 226 Q CB 0.526 28.747 28.738 -0.861 0.000 1.157 226 Q HN 0.703 nan 8.270 nan 0.000 0.380 227 G N 3.331 112.037 108.800 -0.157 0.000 2.284 227 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.201 227 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.201 227 G C 0.142 174.787 174.900 -0.425 0.000 0.998 227 G CA -0.089 44.820 45.100 -0.318 0.000 0.651 227 G HN 0.644 nan 8.290 nan 0.000 0.489 228 F N 1.629 121.548 119.950 -0.052 0.000 2.765 228 F HA 0.600 5.124 4.527 -0.004 0.000 0.302 228 F C 2.360 178.174 175.800 0.024 0.000 1.111 228 F CA 1.212 59.195 58.000 -0.027 0.000 1.359 228 F CB 0.324 39.317 39.000 -0.012 0.000 1.097 228 F HN 0.384 nan 8.300 nan 0.000 0.577 229 A N 0.195 123.121 122.820 0.177 0.000 1.941 229 A HA 0.207 4.523 4.320 -0.006 0.000 0.214 229 A C 2.085 179.729 177.584 0.101 0.000 1.368 229 A CA 0.513 52.653 52.037 0.170 0.000 0.651 229 A CB 0.018 19.145 19.000 0.211 0.000 1.064 229 A HN 0.208 nan 8.150 nan 0.000 0.492 230 R N -2.131 118.410 120.500 0.068 0.000 2.412 230 R HA 0.395 4.732 4.340 -0.006 0.000 0.212 230 R C 0.474 176.761 176.300 -0.023 0.000 0.878 230 R CA 0.630 56.750 56.100 0.033 0.000 1.022 230 R CB 1.397 31.731 30.300 0.057 0.000 1.265 230 R HN 0.667 nan 8.270 nan 0.000 0.620 234 E N 0.794 120.979 120.200 -0.025 0.000 2.015 234 E HA -0.192 4.155 4.350 -0.006 0.000 0.191 234 E C 1.596 178.208 176.600 0.020 0.000 0.991 234 E CA 1.689 58.089 56.400 -0.001 0.000 0.802 234 E CB 0.127 29.826 29.700 -0.002 0.000 0.759 234 E HN 0.467 nan 8.360 nan 0.000 0.447 235 E N 1.226 121.439 120.200 0.020 0.000 2.114 235 E HA -0.204 4.143 4.350 -0.006 0.000 0.199 235 E C 1.705 178.355 176.600 0.084 0.000 1.008 235 E CA 1.576 58.004 56.400 0.047 0.000 0.810 235 E CB -0.184 29.542 29.700 0.043 0.000 0.739 235 E HN 0.203 nan 8.360 nan 0.000 0.456 236 D N -0.540 119.917 120.400 0.096 0.000 2.219 236 D HA -0.062 4.575 4.640 -0.006 0.000 0.205 236 D C 1.480 177.948 176.300 0.280 0.000 0.970 236 D CA 1.255 55.369 54.000 0.191 0.000 0.851 236 D CB -0.166 40.727 40.800 0.156 0.000 0.943 236 D HN 0.250 nan 8.370 nan 0.000 0.488 237 A N 0.319 123.253 122.820 0.190 0.000 2.218 237 A HA -0.022 4.294 4.320 -0.006 0.000 0.209 237 A C 1.869 179.385 177.584 -0.113 0.000 1.168 237 A CA 0.329 52.436 52.037 0.116 0.000 0.804 237 A CB -0.027 19.023 19.000 0.084 0.000 0.834 237 A HN -0.110 nan 8.150 nan 0.000 0.482 238 E N 0.720 120.881 120.200 -0.066 0.000 2.086 238 E HA -0.199 4.147 4.350 -0.006 0.000 0.205 238 E C 2.105 178.560 176.600 -0.243 0.000 1.027 238 E CA 1.737 58.088 56.400 -0.083 0.000 0.830 238 E CB -0.924 28.786 29.700 0.017 0.000 0.751 238 E HN 0.485 nan 8.360 nan 0.000 0.456 239 G N 0.973 109.440 108.800 -0.554 0.000 2.418 239 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.217 239 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.217 239 G C 1.663 175.980 174.900 -0.972 0.000 1.158 239 G CA 0.738 45.086 45.100 -1.254 0.000 0.771 239 G HN 0.319 nan 8.290 nan 0.000 0.545 240 L N -0.105 120.489 121.223 -1.050 0.000 2.046 240 L HA -0.048 4.288 4.340 -0.006 0.000 0.208 240 L C 3.101 179.673 176.870 -0.497 0.000 1.077 240 L CA 1.521 55.628 54.840 -1.222 0.000 0.747 240 L CB -0.232 41.163 42.059 -1.106 0.000 0.896 240 L HN 0.170 nan 8.230 nan 0.000 0.432 241 R N -0.296 120.046 120.500 -0.264 0.000 2.120 241 R HA -0.099 4.238 4.340 -0.006 0.000 0.234 241 R C 2.307 178.616 176.300 0.014 0.000 1.123 241 R CA 1.325 57.397 56.100 -0.046 0.000 0.975 241 R CB -0.468 29.826 30.300 -0.009 0.000 0.866 241 R HN 0.490 nan 8.270 nan 0.000 0.446 242 A N 0.085 122.920 122.820 0.025 0.000 1.873 242 A HA -0.111 4.205 4.320 -0.006 0.000 0.215 242 A C 1.770 179.470 177.584 0.194 0.000 1.186 242 A CA 1.031 53.139 52.037 0.119 0.000 0.616 242 A CB -0.560 18.546 19.000 0.178 0.000 0.823 242 A HN 0.179 nan 8.150 nan 0.000 0.442 243 F N 0.370 120.310 119.950 -0.017 0.000 2.046 243 F HA -0.142 4.381 4.527 -0.007 0.000 0.297 243 F C 2.895 178.760 175.800 0.107 0.000 1.123 243 F CA 1.021 59.063 58.000 0.071 0.000 1.199 243 F CB -0.968 38.011 39.000 -0.034 0.000 0.972 243 F HN 0.251 nan 8.300 nan 0.000 0.474 244 A N -0.095 122.844 122.820 0.198 0.000 1.997 244 A HA -0.180 4.137 4.320 -0.006 0.000 0.221 244 A C 2.273 179.894 177.584 0.061 0.000 1.172 244 A CA 1.886 53.978 52.037 0.093 0.000 0.645 244 A CB -1.389 17.632 19.000 0.036 0.000 0.813 244 A HN 0.341 nan 8.150 nan 0.000 0.454 245 A N -0.775 122.089 122.820 0.073 0.000 2.209 245 A HA 0.245 4.562 4.320 -0.006 0.000 0.212 245 A C 1.617 179.221 177.584 0.034 0.000 1.158 245 A CA 1.354 53.412 52.037 0.036 0.000 0.742 245 A CB -0.599 18.420 19.000 0.032 0.000 0.790 245 A HN 1.007 nan 8.150 nan 0.000 0.472 246 M N -3.337 116.312 119.600 0.081 0.000 3.052 246 M HA 0.382 4.859 4.480 -0.006 0.000 0.469 246 M C -0.766 175.500 176.300 -0.057 0.000 1.392 246 M CA -0.330 54.972 55.300 0.003 0.000 0.804 246 M CB 0.236 32.805 32.600 -0.052 0.000 1.610 246 M HN 0.105 nan 8.290 nan 0.000 0.556 247 H N 0.905 119.976 119.070 0.002 0.000 2.573 247 H HA 0.503 5.055 4.556 -0.006 0.000 0.351 247 H C -0.056 175.287 175.328 0.024 0.000 1.163 247 H CA -0.689 55.379 56.048 0.034 0.000 1.205 247 H CB 2.228 32.062 29.762 0.120 0.000 1.605 247 H HN 0.061 nan 8.280 nan 0.000 0.525 248 K N 1.066 121.540 120.400 0.124 0.000 2.242 248 K HA 0.103 4.420 4.320 -0.006 0.000 0.200 248 K C 0.034 176.698 176.600 0.107 0.000 1.050 248 K CA 0.759 57.092 56.287 0.077 0.000 0.981 248 K CB 0.618 33.147 32.500 0.048 0.000 0.795 248 K HN 0.661 nan 8.250 nan 0.000 0.477 249 E N 0.479 120.786 120.200 0.178 0.000 2.343 249 E HA 0.567 4.913 4.350 -0.006 0.000 0.270 249 E C -1.038 175.702 176.600 0.234 0.000 0.895 249 E CA -0.912 55.598 56.400 0.183 0.000 0.767 249 E CB 2.077 31.887 29.700 0.184 0.000 1.248 249 E HN -0.060 nan 8.360 nan 0.000 0.440 250 L N -1.611 119.732 121.223 0.200 0.000 2.921 250 L HA 0.547 4.883 4.340 -0.006 0.000 0.261 250 L C -1.769 175.221 176.870 0.202 0.000 0.984 250 L CA -0.710 54.262 54.840 0.221 0.000 0.951 250 L CB 0.746 42.942 42.059 0.228 0.000 1.495 250 L HN 0.536 nan 8.230 nan 0.000 0.414 251 I N 1.455 122.157 120.570 0.220 0.000 2.509 251 I HA 0.766 4.933 4.170 -0.006 0.000 0.293 251 I C -0.909 175.337 176.117 0.215 0.000 1.020 251 I CA -1.215 60.200 61.300 0.192 0.000 1.088 251 I CB 2.223 40.331 38.000 0.181 0.000 1.267 251 I HN 0.437 nan 8.210 nan 0.000 0.430 252 V N 4.596 124.618 119.914 0.180 0.000 2.444 252 V HA 0.636 4.752 4.120 -0.006 0.000 0.294 252 V C 0.002 176.179 176.094 0.138 0.000 1.022 252 V CA -0.616 61.780 62.300 0.159 0.000 0.850 252 V CB 1.607 33.483 31.823 0.088 0.000 0.992 252 V HN 0.823 nan 8.190 nan 0.000 0.426 253 A N 3.791 126.702 122.820 0.153 0.000 2.277 253 A HA 0.816 5.132 4.320 -0.006 0.000 0.318 253 A C 0.179 177.831 177.584 0.112 0.000 1.339 253 A CA -0.346 51.771 52.037 0.133 0.000 0.875 253 A CB 0.738 19.830 19.000 0.154 0.000 1.158 253 A HN 1.021 nan 8.150 nan 0.000 0.514 254 S N 1.377 117.101 115.700 0.039 0.000 2.568 254 S HA 0.838 5.304 4.470 -0.006 0.000 0.302 254 S C -0.206 174.295 174.600 -0.165 0.000 1.082 254 S CA -0.617 57.544 58.200 -0.065 0.000 1.009 254 S CB 1.828 64.930 63.200 -0.165 0.000 1.069 254 S HN 0.833 nan 8.310 nan 0.000 0.500 255 S N 0.080 115.635 115.700 -0.242 0.000 2.513 255 S HA 0.630 5.096 4.470 -0.006 0.000 0.299 255 S C -1.377 173.036 174.600 -0.312 0.000 1.087 255 S CA -0.552 57.527 58.200 -0.202 0.000 1.012 255 S CB 0.693 63.834 63.200 -0.098 0.000 1.044 255 S HN 0.706 nan 8.310 nan 0.000 0.485 256 Y N 1.864 122.163 120.300 -0.001 0.000 2.612 256 Y HA 0.306 4.851 4.550 -0.007 0.000 0.250 256 Y C 2.055 177.952 175.900 -0.006 0.000 1.175 256 Y CA -0.211 57.898 58.100 0.016 0.000 1.205 256 Y CB 0.169 38.555 38.460 -0.123 0.000 1.201 256 Y HN 0.558 nan 8.280 nan 0.000 0.532 257 S N 0.212 115.925 115.700 0.022 0.000 2.348 257 S HA -0.174 4.292 4.470 -0.006 0.000 0.221 257 S C 1.846 176.125 174.600 -0.535 0.000 1.033 257 S CA 1.661 59.734 58.200 -0.213 0.000 1.010 257 S CB 0.057 63.191 63.200 -0.110 0.000 0.891 257 S HN 0.291 nan 8.310 nan 0.000 0.442 258 K N 2.336 122.599 120.400 -0.227 0.000 1.975 258 K HA 0.028 4.345 4.320 -0.006 0.000 0.210 258 K C 1.723 178.435 176.600 0.187 0.000 1.041 258 K CA 1.379 57.594 56.287 -0.120 0.000 0.942 258 K CB -0.834 31.623 32.500 -0.071 0.000 0.729 258 K HN 0.427 nan 8.250 nan 0.000 0.439 259 N N 0.126 119.085 118.700 0.431 0.000 2.417 259 N HA -0.185 4.552 4.740 -0.006 0.000 0.187 259 N C 0.762 176.462 175.510 0.317 0.000 1.027 259 N CA 1.433 54.721 53.050 0.398 0.000 0.891 259 N CB -0.371 38.316 38.487 0.334 0.000 0.956 259 N HN 0.186 nan 8.380 nan 0.000 0.442 260 F N -1.439 118.633 119.950 0.203 0.000 2.746 260 F HA 0.431 4.956 4.527 -0.004 0.000 0.320 260 F C 1.508 177.328 175.800 0.035 0.000 1.097 260 F CA -0.065 58.021 58.000 0.142 0.000 1.195 260 F CB 0.490 39.469 39.000 -0.035 0.000 1.056 260 F HN 0.142 nan 8.300 nan 0.000 0.562 261 G N 1.404 110.236 108.800 0.053 0.000 2.356 261 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.296 261 G HA3 -0.282 3.674 3.960 -0.006 0.000 0.296 261 G C 0.371 175.268 174.900 -0.006 0.000 1.022 261 G CA 0.220 45.295 45.100 -0.042 0.000 0.961 261 G HN 0.213 nan 8.290 nan 0.000 0.510 262 L N -0.480 120.675 121.223 -0.114 0.000 2.965 262 L HA 0.364 4.700 4.340 -0.006 0.000 0.254 262 L C 2.038 178.922 176.870 0.024 0.000 1.220 262 L CA -0.916 53.935 54.840 0.019 0.000 1.023 262 L CB -1.254 40.828 42.059 0.037 0.000 1.355 262 L HN 0.423 nan 8.230 nan 0.000 0.545 263 Y N 0.815 121.178 120.300 0.105 0.000 2.100 263 Y HA -0.403 4.143 4.550 -0.006 0.000 0.267 263 Y C 2.219 178.151 175.900 0.052 0.000 1.250 263 Y CA 2.113 60.256 58.100 0.072 0.000 1.105 263 Y CB -0.782 37.713 38.460 0.058 0.000 0.924 263 Y HN 0.540 nan 8.280 nan 0.000 0.508 264 N N -0.653 118.184 118.700 0.228 0.000 2.336 264 N HA -0.066 4.670 4.740 -0.006 0.000 0.189 264 N C 0.804 176.362 175.510 0.081 0.000 1.113 264 N CA 0.735 53.864 53.050 0.131 0.000 0.858 264 N CB -0.245 38.308 38.487 0.109 0.000 0.970 264 N HN 0.375 nan 8.380 nan 0.000 0.471 265 E N 0.688 120.936 120.200 0.079 0.000 2.442 265 E HA 0.057 4.404 4.350 -0.006 0.000 0.195 265 E C -0.232 176.374 176.600 0.009 0.000 1.030 265 E CA 0.029 56.460 56.400 0.052 0.000 0.869 265 E CB 0.107 29.855 29.700 0.080 0.000 0.857 265 E HN 0.148 nan 8.360 nan 0.000 0.505 266 R N -0.281 120.227 120.500 0.015 0.000 3.076 266 R HA -0.104 4.233 4.340 -0.006 0.000 0.261 266 R C -0.952 175.325 176.300 -0.039 0.000 0.930 266 R CA 0.171 56.263 56.100 -0.014 0.000 0.649 266 R CB -3.087 27.182 30.300 -0.051 0.000 1.350 266 R HN -0.068 nan 8.270 nan 0.000 0.453 267 V N 0.341 120.259 119.914 0.007 0.000 2.350 267 V HA 0.888 5.005 4.120 -0.006 0.000 0.285 267 V C 1.082 177.297 176.094 0.201 0.000 1.014 267 V CA 0.044 62.369 62.300 0.043 0.000 0.831 267 V CB 2.052 33.889 31.823 0.024 0.000 1.000 267 V HN 0.683 nan 8.190 nan 0.000 0.433 268 G N 2.889 111.816 108.800 0.212 0.000 2.687 268 G HA2 0.906 4.863 3.960 -0.006 0.000 0.291 268 G HA3 0.906 4.863 3.960 -0.006 0.000 0.291 268 G C -1.456 173.643 174.900 0.331 0.000 1.420 268 G CA -0.198 45.029 45.100 0.212 0.000 0.796 268 G HN 1.101 nan 8.290 nan 0.000 0.485 269 A N -1.497 121.449 122.820 0.209 0.000 2.549 269 A HA 0.633 4.949 4.320 -0.006 0.000 0.297 269 A C -1.162 176.510 177.584 0.146 0.000 1.061 269 A CA -0.415 51.766 52.037 0.239 0.000 0.690 269 A CB 1.489 20.620 19.000 0.219 0.000 1.287 269 A HN 1.683 nan 8.150 nan 0.000 0.402 270 C N 2.067 121.472 119.300 0.175 0.000 2.293 270 C HA 0.773 5.230 4.460 -0.006 0.000 0.323 270 C C 0.062 175.143 174.990 0.152 0.000 1.240 270 C CA 0.042 59.151 59.018 0.152 0.000 1.497 270 C CB -0.505 27.326 27.740 0.153 0.000 2.171 270 C HN 0.797 nan 8.230 nan 0.000 0.465 271 T N 6.990 121.617 114.554 0.122 0.000 2.771 271 T HA 0.404 4.750 4.350 -0.006 0.000 0.281 271 T C -0.517 174.252 174.700 0.115 0.000 0.982 271 T CA -0.257 61.913 62.100 0.118 0.000 0.978 271 T CB 0.980 69.925 68.868 0.128 0.000 0.930 271 T HN 0.599 nan 8.240 nan 0.000 0.447 272 L N 4.472 125.737 121.223 0.070 0.000 2.296 272 L HA 0.705 5.042 4.340 -0.006 0.000 0.286 272 L C -0.451 176.440 176.870 0.036 0.000 1.023 272 L CA -0.838 54.027 54.840 0.042 0.000 0.812 272 L CB 1.461 43.530 42.059 0.016 0.000 1.223 272 L HN 0.462 nan 8.230 nan 0.000 0.421 273 V N 3.705 123.657 119.914 0.063 0.000 2.487 273 V HA 0.912 5.028 4.120 -0.006 0.000 0.298 273 V C -0.464 175.661 176.094 0.052 0.000 1.028 273 V CA -0.160 62.153 62.300 0.022 0.000 0.860 273 V CB 1.558 33.351 31.823 -0.052 0.000 0.991 273 V HN 0.855 nan 8.190 nan 0.000 0.427 274 A N 4.719 127.557 122.820 0.030 0.000 2.387 274 A HA 0.951 5.267 4.320 -0.006 0.000 0.298 274 A C 1.214 178.815 177.584 0.027 0.000 1.165 274 A CA -0.262 51.808 52.037 0.055 0.000 0.814 274 A CB 1.500 20.544 19.000 0.073 0.000 1.357 274 A HN 2.047 nan 8.150 nan 0.000 0.443 275 A N -0.399 122.442 122.820 0.036 0.000 2.024 275 A HA 0.216 4.532 4.320 -0.006 0.000 0.220 275 A C 0.529 178.114 177.584 0.003 0.000 1.164 275 A CA 2.309 54.357 52.037 0.017 0.000 0.643 275 A CB -0.778 18.235 19.000 0.021 0.000 0.806 275 A HN 1.051 nan 8.150 nan 0.000 0.451 276 D N -4.569 115.835 120.400 0.007 0.000 2.665 276 D HA 0.323 4.960 4.640 -0.006 0.000 0.287 276 D C 0.593 176.893 176.300 0.000 0.000 1.266 276 D CA 0.103 54.102 54.000 -0.002 0.000 0.830 276 D CB 0.282 41.084 40.800 0.004 0.000 1.356 276 D HN -0.019 nan 8.370 nan 0.000 0.437 277 S N -0.282 115.415 115.700 -0.005 0.000 2.382 277 S HA -0.267 4.199 4.470 -0.006 0.000 0.228 277 S C 1.581 176.189 174.600 0.014 0.000 1.027 277 S CA 1.954 60.151 58.200 -0.005 0.000 0.991 277 S CB -0.580 62.613 63.200 -0.013 0.000 0.823 277 S HN 0.633 nan 8.310 nan 0.000 0.469 278 E N 1.215 121.427 120.200 0.021 0.000 2.107 278 E HA -0.065 4.282 4.350 -0.006 0.000 0.191 278 E C 1.860 178.490 176.600 0.050 0.000 0.982 278 E CA 1.894 58.314 56.400 0.034 0.000 0.809 278 E CB -1.250 28.468 29.700 0.029 0.000 0.756 278 E HN 0.518 nan 8.360 nan 0.000 0.459 279 T N 0.312 114.896 114.554 0.049 0.000 2.732 279 T HA -0.097 4.249 4.350 -0.006 0.000 0.261 279 T C 1.916 176.672 174.700 0.093 0.000 1.040 279 T CA 1.167 63.308 62.100 0.070 0.000 1.145 279 T CB -0.587 68.319 68.868 0.063 0.000 0.866 279 T HN 0.094 nan 8.240 nan 0.000 0.427 280 V N 2.214 122.170 119.914 0.070 0.000 2.324 280 V HA -0.236 3.880 4.120 -0.006 0.000 0.250 280 V C 2.102 178.263 176.094 0.112 0.000 1.060 280 V CA 2.141 64.485 62.300 0.073 0.000 1.042 280 V CB -0.622 31.205 31.823 0.006 0.000 0.650 280 V HN 0.411 nan 8.190 nan 0.000 0.450 281 D N -0.657 119.797 120.400 0.090 0.000 2.149 281 D HA -0.193 4.443 4.640 -0.006 0.000 0.198 281 D C 2.254 178.658 176.300 0.173 0.000 0.990 281 D CA 1.616 55.694 54.000 0.131 0.000 0.839 281 D CB -0.316 40.536 40.800 0.088 0.000 0.948 281 D HN 0.472 nan 8.370 nan 0.000 0.460 282 R N 0.447 121.031 120.500 0.141 0.000 2.090 282 R HA 0.023 4.359 4.340 -0.006 0.000 0.228 282 R C 2.033 178.443 176.300 0.183 0.000 1.110 282 R CA 1.213 57.395 56.100 0.136 0.000 0.973 282 R CB -0.067 30.293 30.300 0.101 0.000 0.869 282 R HN 0.099 nan 8.270 nan 0.000 0.440 283 A N 0.620 123.579 122.820 0.232 0.000 1.873 283 A HA -0.168 4.148 4.320 -0.006 0.000 0.215 283 A C 1.954 179.758 177.584 0.368 0.000 1.186 283 A CA 1.131 53.382 52.037 0.356 0.000 0.616 283 A CB -0.865 18.374 19.000 0.397 0.000 0.823 283 A HN 0.479 nan 8.150 nan 0.000 0.442 284 F N 1.973 121.979 119.950 0.094 0.000 2.147 284 F HA -0.251 4.273 4.527 -0.006 0.000 0.301 284 F C 2.811 178.647 175.800 0.060 0.000 1.084 284 F CA 1.780 59.796 58.000 0.026 0.000 1.268 284 F CB -0.367 38.642 39.000 0.014 0.000 1.009 284 F HN 0.340 nan 8.300 nan 0.000 0.486 285 S N -0.833 114.919 115.700 0.087 0.000 2.399 285 S HA -0.199 4.267 4.470 -0.006 0.000 0.231 285 S C 1.889 176.481 174.600 -0.014 0.000 1.022 285 S CA 1.031 59.227 58.200 -0.006 0.000 0.983 285 S CB -0.469 62.767 63.200 0.060 0.000 0.803 285 S HN 0.492 nan 8.310 nan 0.000 0.480 286 Q N 0.294 120.152 119.800 0.095 0.000 2.245 286 Q HA 0.140 4.476 4.340 -0.006 0.000 0.201 286 Q C 2.053 178.156 176.000 0.173 0.000 0.955 286 Q CA 1.068 56.958 55.803 0.144 0.000 0.870 286 Q CB -0.356 28.502 28.738 0.201 0.000 0.945 286 Q HN 0.734 nan 8.270 nan 0.000 0.461 287 M N 0.595 120.255 119.600 0.100 0.000 2.099 287 M HA -0.145 4.332 4.480 -0.006 0.000 0.262 287 M C 1.688 177.860 176.300 -0.213 0.000 1.067 287 M CA 1.494 56.755 55.300 -0.065 0.000 1.124 287 M CB 0.113 32.505 32.600 -0.347 0.000 1.353 287 M HN -0.055 nan 8.290 nan 0.000 0.410 288 K N 0.162 120.330 120.400 -0.387 0.000 2.209 288 K HA -0.085 4.231 4.320 -0.006 0.000 0.204 288 K C 1.910 178.397 176.600 -0.188 0.000 1.048 288 K CA 1.267 57.354 56.287 -0.333 0.000 0.940 288 K CB -0.295 31.987 32.500 -0.364 0.000 0.729 288 K HN 0.432 nan 8.250 nan 0.000 0.451 289 A N 1.649 124.396 122.820 -0.121 0.000 1.968 289 A HA -0.023 4.293 4.320 -0.006 0.000 0.217 289 A C 2.390 179.926 177.584 -0.080 0.000 1.169 289 A CA 1.503 53.490 52.037 -0.082 0.000 0.638 289 A CB -0.458 18.517 19.000 -0.042 0.000 0.812 289 A HN 0.301 nan 8.150 nan 0.000 0.446 290 A N 0.221 123.009 122.820 -0.053 0.000 1.877 290 A HA -0.086 4.230 4.320 -0.006 0.000 0.216 290 A C 2.103 179.615 177.584 -0.119 0.000 1.186 290 A CA 1.516 53.532 52.037 -0.035 0.000 0.620 290 A CB -0.603 18.428 19.000 0.051 0.000 0.822 290 A HN 0.487 nan 8.150 nan 0.000 0.443 291 I N -0.974 119.481 120.570 -0.192 0.000 2.127 291 I HA -0.276 3.891 4.170 -0.006 0.000 0.241 291 I C 2.647 178.477 176.117 -0.478 0.000 1.075 291 I CA 1.823 62.876 61.300 -0.412 0.000 1.334 291 I CB -0.303 37.479 38.000 -0.364 0.000 1.040 291 I HN 0.304 nan 8.210 nan 0.000 0.405 292 R N 1.787 122.108 120.500 -0.298 0.000 2.154 292 R HA -0.174 4.162 4.340 -0.006 0.000 0.248 292 R C 1.841 178.034 176.300 -0.178 0.000 1.155 292 R CA 1.992 57.957 56.100 -0.224 0.000 0.979 292 R CB -0.599 29.607 30.300 -0.157 0.000 0.869 292 R HN 0.410 nan 8.270 nan 0.000 0.452 293 A N -1.220 121.511 122.820 -0.149 0.000 2.275 293 A HA 0.108 4.424 4.320 -0.006 0.000 0.212 293 A C 1.570 179.102 177.584 -0.087 0.000 1.201 293 A CA 0.586 52.567 52.037 -0.094 0.000 0.843 293 A CB -0.515 18.449 19.000 -0.059 0.000 0.873 293 A HN 0.603 nan 8.150 nan 0.000 0.492 294 N N -1.442 117.164 118.700 -0.158 0.000 2.531 294 N HA 0.054 4.790 4.740 -0.006 0.000 0.223 294 N C 1.255 176.734 175.510 -0.052 0.000 1.023 294 N CA 0.864 53.855 53.050 -0.099 0.000 1.124 294 N CB 0.094 38.523 38.487 -0.096 0.000 1.427 294 N HN 0.410 nan 8.380 nan 0.000 0.558 295 Y N -1.426 118.879 120.300 0.008 0.000 2.500 295 Y HA 0.556 5.102 4.550 -0.006 0.000 0.246 295 Y C 1.157 177.064 175.900 0.010 0.000 1.146 295 Y CA 0.186 58.294 58.100 0.013 0.000 1.230 295 Y CB 0.070 38.542 38.460 0.019 0.000 1.214 295 Y HN 0.187 nan 8.280 nan 0.000 0.526 296 S N 0.954 116.460 115.700 -0.324 0.000 1.411 296 S HA -0.294 4.173 4.470 -0.006 0.000 0.245 296 S C -0.140 174.388 174.600 -0.121 0.000 0.674 296 S CA 1.743 59.832 58.200 -0.184 0.000 1.197 296 S CB -2.014 61.145 63.200 -0.068 0.000 1.384 296 S HN 1.021 nan 8.310 nan 0.000 0.504 297 N N 1.286 120.052 118.700 0.110 0.000 2.591 297 N HA 0.755 5.492 4.740 -0.006 0.000 0.263 297 N C -3.402 172.323 175.510 0.359 0.000 1.308 297 N CA -1.301 51.866 53.050 0.196 0.000 0.837 297 N CB 1.649 40.209 38.487 0.122 0.000 1.548 297 N HN 0.304 nan 8.380 nan 0.000 0.493 298 P HA 0.460 nan 4.420 nan 0.000 0.283 298 P C -2.758 174.551 177.300 0.015 0.000 1.271 298 P CA -1.626 61.536 63.100 0.102 0.000 0.841 298 P CB 0.049 31.769 31.700 0.033 0.000 1.122 299 P HA 0.130 nan 4.420 nan 0.000 0.276 299 P C 0.459 177.714 177.300 -0.076 0.000 1.253 299 P CA 0.027 63.099 63.100 -0.047 0.000 0.766 299 P CB 0.452 32.117 31.700 -0.058 0.000 0.845 300 A N 3.532 126.326 122.820 -0.043 0.000 1.877 300 A HA -0.243 4.073 4.320 -0.006 0.000 0.216 300 A C 2.077 179.611 177.584 -0.083 0.000 1.186 300 A CA 1.803 53.800 52.037 -0.068 0.000 0.620 300 A CB -1.717 17.266 19.000 -0.028 0.000 0.822 300 A HN 0.637 nan 8.150 nan 0.000 0.443 301 H N -0.496 118.518 119.070 -0.094 0.000 2.306 301 H HA -0.185 4.368 4.556 -0.006 0.000 0.289 301 H C 2.278 177.542 175.328 -0.107 0.000 1.081 301 H CA 2.855 58.854 56.048 -0.081 0.000 1.163 301 H CB -0.734 28.996 29.762 -0.053 0.000 1.357 301 H HN 0.368 nan 8.280 nan 0.000 0.524 302 G N -0.458 108.293 108.800 -0.081 0.000 2.491 302 G HA2 -0.329 3.628 3.960 -0.006 0.000 0.218 302 G HA3 -0.329 3.628 3.960 -0.006 0.000 0.218 302 G C 1.901 176.624 174.900 -0.296 0.000 1.180 302 G CA 1.556 46.563 45.100 -0.155 0.000 0.774 302 G HN 0.675 nan 8.290 nan 0.000 0.562 303 A N 0.529 123.128 122.820 -0.369 0.000 1.933 303 A HA 0.016 4.332 4.320 -0.006 0.000 0.218 303 A C 2.714 180.096 177.584 -0.338 0.000 1.175 303 A CA 2.317 54.019 52.037 -0.560 0.000 0.628 303 A CB -0.536 17.913 19.000 -0.919 0.000 0.814 303 A HN 0.348 nan 8.150 nan 0.000 0.444 304 S N -0.435 115.097 115.700 -0.280 0.000 2.383 304 S HA -0.107 4.360 4.470 -0.006 0.000 0.227 304 S C 1.861 176.329 174.600 -0.219 0.000 1.026 304 S CA 1.253 59.335 58.200 -0.198 0.000 0.981 304 S CB -0.473 62.626 63.200 -0.169 0.000 0.818 304 S HN 0.334 nan 8.310 nan 0.000 0.472 305 V N 1.753 121.487 119.914 -0.300 0.000 2.287 305 V HA -0.167 3.949 4.120 -0.006 0.000 0.248 305 V C 2.364 178.277 176.094 -0.302 0.000 1.053 305 V CA 1.564 63.703 62.300 -0.269 0.000 1.027 305 V CB -0.744 30.922 31.823 -0.262 0.000 0.646 305 V HN 0.347 nan 8.190 nan 0.000 0.447 306 V N 0.225 119.867 119.914 -0.454 0.000 2.295 306 V HA -0.278 3.838 4.120 -0.006 0.000 0.246 306 V C 2.700 178.511 176.094 -0.472 0.000 1.049 306 V CA 2.079 63.929 62.300 -0.750 0.000 1.024 306 V CB -1.225 29.921 31.823 -1.128 0.000 0.648 306 V HN 0.571 nan 8.190 nan 0.000 0.447 307 A N -0.195 122.481 122.820 -0.241 0.000 1.908 307 A HA -0.249 4.067 4.320 -0.006 0.000 0.218 307 A C 2.406 179.889 177.584 -0.168 0.000 1.181 307 A CA 2.653 54.600 52.037 -0.150 0.000 0.627 307 A CB -1.053 17.927 19.000 -0.033 0.000 0.818 307 A HN 0.516 nan 8.150 nan 0.000 0.445 308 T N 0.255 114.705 114.554 -0.172 0.000 2.708 308 T HA -0.104 4.242 4.350 -0.006 0.000 0.266 308 T C 1.828 176.413 174.700 -0.192 0.000 1.037 308 T CA 1.572 63.557 62.100 -0.191 0.000 1.146 308 T CB -0.406 68.343 68.868 -0.198 0.000 0.865 308 T HN 0.415 nan 8.240 nan 0.000 0.435 309 I N 0.657 121.124 120.570 -0.172 0.000 2.142 309 I HA -0.127 4.040 4.170 -0.006 0.000 0.240 309 I C 2.259 178.300 176.117 -0.126 0.000 1.078 309 I CA 1.233 62.461 61.300 -0.121 0.000 1.343 309 I CB -0.366 37.597 38.000 -0.062 0.000 1.046 309 I HN 0.174 nan 8.210 nan 0.000 0.405 310 L N 0.017 121.125 121.223 -0.192 0.000 2.191 310 L HA -0.194 4.143 4.340 -0.006 0.000 0.212 310 L C 2.450 179.256 176.870 -0.108 0.000 1.103 310 L CA 1.122 55.862 54.840 -0.166 0.000 0.769 310 L CB -0.461 41.451 42.059 -0.244 0.000 0.908 310 L HN 0.232 nan 8.230 nan 0.000 0.438 311 S N -1.247 114.383 115.700 -0.117 0.000 2.470 311 S HA -0.032 4.434 4.470 -0.006 0.000 0.225 311 S C 0.939 175.491 174.600 -0.080 0.000 1.006 311 S CA 0.152 58.297 58.200 -0.091 0.000 0.934 311 S CB -0.245 62.897 63.200 -0.096 0.000 0.778 311 S HN 0.365 nan 8.310 nan 0.000 0.517 312 N N 1.794 120.439 118.700 -0.093 0.000 2.422 312 N HA 0.107 4.843 4.740 -0.006 0.000 0.266 312 N C -0.244 175.241 175.510 -0.041 0.000 1.007 312 N CA -0.106 52.895 53.050 -0.081 0.000 0.941 312 N CB 1.098 39.510 38.487 -0.125 0.000 1.115 312 N HN -0.099 nan 8.380 nan 0.000 0.492 313 D N 3.163 123.545 120.400 -0.029 0.000 2.133 313 D HA -0.182 4.454 4.640 -0.006 0.000 0.195 313 D C 1.487 177.785 176.300 -0.003 0.000 0.997 313 D CA 1.452 55.446 54.000 -0.010 0.000 0.840 313 D CB 0.029 40.822 40.800 -0.012 0.000 0.947 313 D HN 0.715 nan 8.370 nan 0.000 0.452 314 A N 0.938 123.750 122.820 -0.013 0.000 1.835 314 A HA -0.134 4.183 4.320 -0.006 0.000 0.215 314 A C 2.499 180.084 177.584 0.003 0.000 1.199 314 A CA 1.029 53.061 52.037 -0.009 0.000 0.615 314 A CB -0.981 18.009 19.000 -0.017 0.000 0.838 314 A HN 0.207 nan 8.150 nan 0.000 0.444 315 L N -1.139 120.081 121.223 -0.006 0.000 2.079 315 L HA -0.211 4.125 4.340 -0.006 0.000 0.210 315 L C 2.874 179.789 176.870 0.075 0.000 1.081 315 L CA 1.584 56.434 54.840 0.015 0.000 0.752 315 L CB -0.499 41.545 42.059 -0.024 0.000 0.896 315 L HN 0.435 nan 8.230 nan 0.000 0.433 316 R N -0.048 120.496 120.500 0.073 0.000 2.081 316 R HA -0.187 4.149 4.340 -0.006 0.000 0.235 316 R C 2.348 178.741 176.300 0.154 0.000 1.131 316 R CA 1.551 57.746 56.100 0.158 0.000 0.960 316 R CB -0.248 30.112 30.300 0.100 0.000 0.856 316 R HN 0.377 nan 8.270 nan 0.000 0.436 317 A N 0.871 123.725 122.820 0.058 0.000 1.902 317 A HA -0.142 4.174 4.320 -0.006 0.000 0.217 317 A C 2.130 179.702 177.584 -0.020 0.000 1.181 317 A CA 1.250 53.289 52.037 0.003 0.000 0.623 317 A CB -0.438 18.558 19.000 -0.008 0.000 0.818 317 A HN 0.278 nan 8.150 nan 0.000 0.443 318 I N -2.371 118.204 120.570 0.010 0.000 2.142 318 I HA -0.266 3.900 4.170 -0.006 0.000 0.240 318 I C 2.428 178.534 176.117 -0.017 0.000 1.078 318 I CA 1.714 63.011 61.300 -0.005 0.000 1.343 318 I CB -0.422 37.587 38.000 0.015 0.000 1.046 318 I HN 0.728 nan 8.210 nan 0.000 0.405 319 W N 2.421 123.637 121.300 -0.140 0.000 2.318 319 W HA -0.241 4.418 4.660 -0.002 0.000 0.313 319 W C 2.336 178.700 176.519 -0.257 0.000 1.221 319 W CA 1.755 58.963 57.345 -0.229 0.000 1.266 319 W CB -0.283 28.999 29.460 -0.296 0.000 1.150 319 W HN 0.084 nan 8.180 nan 0.000 0.496 320 E N -0.288 119.615 120.200 -0.495 0.000 2.204 320 E HA -0.303 4.044 4.350 -0.006 0.000 0.195 320 E C 1.964 178.217 176.600 -0.578 0.000 0.990 320 E CA 1.422 57.350 56.400 -0.786 0.000 0.821 320 E CB -0.312 29.131 29.700 -0.428 0.000 0.750 320 E HN 0.298 nan 8.360 nan 0.000 0.477 321 Q N 1.334 120.917 119.800 -0.362 0.000 2.083 321 Q HA -0.144 4.192 4.340 -0.006 0.000 0.198 321 Q C 1.566 177.391 176.000 -0.292 0.000 0.969 321 Q CA 1.488 57.132 55.803 -0.265 0.000 0.838 321 Q CB 0.064 28.706 28.738 -0.160 0.000 0.900 321 Q HN 0.291 nan 8.270 nan 0.000 0.436 322 E N -0.316 119.695 120.200 -0.314 0.000 2.153 322 E HA -0.188 4.159 4.350 -0.006 0.000 0.194 322 E C 1.795 178.150 176.600 -0.409 0.000 0.988 322 E CA 0.998 57.227 56.400 -0.286 0.000 0.811 322 E CB -0.180 29.396 29.700 -0.207 0.000 0.746 322 E HN 0.244 nan 8.360 nan 0.000 0.466 323 L N 0.914 121.749 121.223 -0.647 0.000 2.072 323 L HA -0.105 4.231 4.340 -0.006 0.000 0.205 323 L C 2.174 178.698 176.870 -0.577 0.000 1.079 323 L CA 1.840 56.229 54.840 -0.753 0.000 0.752 323 L CB -0.589 40.815 42.059 -1.093 0.000 0.906 323 L HN -0.017 nan 8.230 nan 0.000 0.436 324 T N -0.418 113.856 114.554 -0.468 0.000 2.746 324 T HA -0.148 4.198 4.350 -0.006 0.000 0.267 324 T C 1.442 176.007 174.700 -0.225 0.000 1.039 324 T CA 1.516 63.425 62.100 -0.318 0.000 1.142 324 T CB -0.325 68.388 68.868 -0.260 0.000 0.866 324 T HN 0.385 nan 8.240 nan 0.000 0.444 325 D N 1.038 121.311 120.400 -0.210 0.000 2.117 325 D HA -0.002 4.635 4.640 -0.006 0.000 0.198 325 D C 2.121 178.366 176.300 -0.093 0.000 0.982 325 D CA 0.967 54.894 54.000 -0.121 0.000 0.828 325 D CB -0.312 40.434 40.800 -0.091 0.000 0.967 325 D HN 0.385 nan 8.370 nan 0.000 0.464 326 M N 0.155 119.632 119.600 -0.205 0.000 2.086 326 M HA -0.147 4.329 4.480 -0.006 0.000 0.261 326 M C 2.393 178.688 176.300 -0.008 0.000 1.067 326 M CA 1.248 56.403 55.300 -0.242 0.000 1.116 326 M CB -0.227 32.025 32.600 -0.580 0.000 1.348 326 M HN -0.084 nan 8.290 nan 0.000 0.407 327 R N 0.623 121.055 120.500 -0.114 0.000 2.080 327 R HA -0.211 4.126 4.340 -0.006 0.000 0.236 327 R C 2.072 178.391 176.300 0.031 0.000 1.137 327 R CA 2.034 58.124 56.100 -0.016 0.000 0.943 327 R CB -0.225 29.970 30.300 -0.175 0.000 0.846 327 R HN 0.473 nan 8.270 nan 0.000 0.431 328 Q N -0.390 119.401 119.800 -0.016 0.000 2.124 328 Q HA -0.176 4.160 4.340 -0.006 0.000 0.202 328 Q C 2.243 178.271 176.000 0.046 0.000 0.977 328 Q CA 1.505 57.312 55.803 0.007 0.000 0.850 328 Q CB -0.151 28.576 28.738 -0.019 0.000 0.901 328 Q HN 0.312 nan 8.270 nan 0.000 0.429 329 R N 0.731 121.279 120.500 0.080 0.000 2.081 329 R HA -0.140 4.196 4.340 -0.006 0.000 0.235 329 R C 2.090 178.454 176.300 0.107 0.000 1.131 329 R CA 1.195 57.359 56.100 0.107 0.000 0.960 329 R CB -0.156 30.250 30.300 0.178 0.000 0.856 329 R HN 0.267 nan 8.270 nan 0.000 0.436 330 I N 0.900 121.560 120.570 0.150 0.000 2.179 330 I HA -0.319 3.847 4.170 -0.006 0.000 0.242 330 I C 2.371 178.536 176.117 0.079 0.000 1.088 330 I CA 1.446 62.816 61.300 0.115 0.000 1.357 330 I CB -0.504 37.586 38.000 0.150 0.000 1.051 330 I HN 0.298 nan 8.210 nan 0.000 0.409 331 Q N 0.510 120.358 119.800 0.079 0.000 2.152 331 Q HA -0.236 4.100 4.340 -0.006 0.000 0.206 331 Q C 2.370 178.402 176.000 0.054 0.000 0.985 331 Q CA 1.403 57.245 55.803 0.065 0.000 0.863 331 Q CB -0.319 28.451 28.738 0.053 0.000 0.904 331 Q HN 0.505 nan 8.270 nan 0.000 0.422 332 R N -0.029 120.498 120.500 0.046 0.000 2.073 332 R HA -0.070 4.266 4.340 -0.006 0.000 0.234 332 R C 2.247 178.569 176.300 0.038 0.000 1.134 332 R CA 1.268 57.389 56.100 0.036 0.000 0.952 332 R CB -0.117 30.201 30.300 0.029 0.000 0.850 332 R HN 0.288 nan 8.270 nan 0.000 0.433 333 M N -0.037 119.582 119.600 0.032 0.000 2.213 333 M HA -0.120 4.357 4.480 -0.006 0.000 0.263 333 M C 2.007 178.345 176.300 0.065 0.000 1.062 333 M CA 1.437 56.750 55.300 0.022 0.000 1.105 333 M CB -0.864 31.717 32.600 -0.032 0.000 1.385 333 M HN 0.050 nan 8.290 nan 0.000 0.417 334 R N -0.058 120.488 120.500 0.076 0.000 2.073 334 R HA -0.201 4.136 4.340 -0.006 0.000 0.234 334 R C 2.371 178.744 176.300 0.122 0.000 1.134 334 R CA 1.694 57.869 56.100 0.125 0.000 0.952 334 R CB -0.263 30.099 30.300 0.104 0.000 0.850 334 R HN 0.280 nan 8.270 nan 0.000 0.433 335 Q N 0.439 120.284 119.800 0.074 0.000 2.046 335 Q HA -0.133 4.204 4.340 -0.006 0.000 0.200 335 Q C 1.851 177.874 176.000 0.038 0.000 0.975 335 Q CA 1.410 57.240 55.803 0.044 0.000 0.836 335 Q CB -0.377 28.380 28.738 0.032 0.000 0.896 335 Q HN 0.238 nan 8.270 nan 0.000 0.428 336 L N -0.059 121.194 121.223 0.051 0.000 2.079 336 L HA -0.091 4.245 4.340 -0.006 0.000 0.210 336 L C 2.018 178.930 176.870 0.070 0.000 1.081 336 L CA 1.718 56.584 54.840 0.043 0.000 0.752 336 L CB -0.936 41.147 42.059 0.040 0.000 0.896 336 L HN 0.399 nan 8.230 nan 0.000 0.433 337 F N -0.331 119.577 119.950 -0.070 0.000 2.113 337 F HA -0.145 4.378 4.527 -0.007 0.000 0.297 337 F C 2.422 178.141 175.800 -0.135 0.000 1.103 337 F CA 1.879 59.815 58.000 -0.106 0.000 1.248 337 F CB -0.788 38.150 39.000 -0.103 0.000 0.999 337 F HN 0.036 nan 8.300 nan 0.000 0.475 338 V N 0.089 119.892 119.914 -0.186 0.000 2.548 338 V HA -0.172 3.944 4.120 -0.006 0.000 0.249 338 V C 2.066 178.041 176.094 -0.199 0.000 1.055 338 V CA 2.193 64.316 62.300 -0.295 0.000 1.065 338 V CB -0.777 30.938 31.823 -0.180 0.000 0.681 338 V HN 0.330 nan 8.190 nan 0.000 0.462 339 N N 1.225 119.860 118.700 -0.109 0.000 2.080 339 N HA -0.102 4.634 4.740 -0.006 0.000 0.189 339 N C 1.940 177.395 175.510 -0.093 0.000 1.036 339 N CA 2.332 55.337 53.050 -0.076 0.000 0.846 339 N CB -1.009 37.456 38.487 -0.036 0.000 1.015 339 N HN 0.591 nan 8.380 nan 0.000 0.423 340 T N 2.177 116.676 114.554 -0.091 0.000 2.720 340 T HA -0.089 4.257 4.350 -0.006 0.000 0.268 340 T C 1.912 176.523 174.700 -0.149 0.000 1.037 340 T CA 0.577 62.624 62.100 -0.089 0.000 1.144 340 T CB -0.292 68.549 68.868 -0.046 0.000 0.864 340 T HN 0.006 nan 8.240 nan 0.000 0.444 341 L N 1.286 122.347 121.223 -0.271 0.000 2.012 341 L HA -0.098 4.238 4.340 -0.006 0.000 0.210 341 L C 2.639 179.378 176.870 -0.219 0.000 1.073 341 L CA 1.609 56.230 54.840 -0.365 0.000 0.748 341 L CB -1.246 40.385 42.059 -0.714 0.000 0.891 341 L HN 0.311 nan 8.230 nan 0.000 0.431 342 Q N -0.639 119.060 119.800 -0.169 0.000 1.985 342 Q HA -0.268 4.069 4.340 -0.006 0.000 0.207 342 Q C 2.083 178.045 176.000 -0.064 0.000 0.996 342 Q CA 2.422 58.173 55.803 -0.087 0.000 0.851 342 Q CB -0.115 28.581 28.738 -0.069 0.000 0.921 342 Q HN 0.714 nan 8.270 nan 0.000 0.418 343 E N 0.373 120.534 120.200 -0.065 0.000 2.007 343 E HA -0.227 4.120 4.350 -0.006 0.000 0.194 343 E C 1.814 178.386 176.600 -0.046 0.000 0.999 343 E CA 1.026 57.399 56.400 -0.046 0.000 0.811 343 E CB -0.367 29.310 29.700 -0.037 0.000 0.762 343 E HN 0.024 nan 8.360 nan 0.000 0.450 344 K N 0.345 120.708 120.400 -0.062 0.000 2.521 344 K HA -0.172 4.145 4.320 -0.006 0.000 0.198 344 K C 0.907 177.477 176.600 -0.050 0.000 1.046 344 K CA 1.151 57.402 56.287 -0.059 0.000 0.931 344 K CB -0.329 32.124 32.500 -0.078 0.000 0.764 344 K HN 0.604 nan 8.250 nan 0.000 0.487 345 G N -1.075 107.698 108.800 -0.045 0.000 2.184 345 G HA2 -0.215 3.742 3.960 -0.006 0.000 0.206 345 G HA3 -0.215 3.742 3.960 -0.006 0.000 0.206 345 G C 0.167 175.059 174.900 -0.013 0.000 0.995 345 G CA 0.094 45.180 45.100 -0.023 0.000 0.651 345 G HN 0.534 nan 8.290 nan 0.000 0.511 346 A N 0.597 123.399 122.820 -0.030 0.000 2.520 346 A HA 0.482 4.799 4.320 -0.006 0.000 0.235 346 A C 1.458 179.087 177.584 0.075 0.000 1.065 346 A CA 1.043 53.095 52.037 0.024 0.000 0.764 346 A CB 0.125 19.125 19.000 0.001 0.000 1.002 346 A HN 0.741 nan 8.150 nan 0.000 0.502 347 N N 2.158 120.922 118.700 0.108 0.000 2.258 347 N HA -0.044 4.693 4.740 -0.006 0.000 0.183 347 N C 0.084 175.654 175.510 0.099 0.000 1.029 347 N CA -0.013 53.089 53.050 0.086 0.000 0.857 347 N CB -0.265 38.262 38.487 0.066 0.000 1.008 347 N HN 0.662 nan 8.380 nan 0.000 0.433 348 R N 1.638 122.221 120.500 0.139 0.000 2.861 348 R HA 0.030 4.366 4.340 -0.006 0.000 0.268 348 R C -0.498 175.827 176.300 0.042 0.000 1.027 348 R CA 0.042 56.147 56.100 0.008 0.000 1.163 348 R CB -0.288 29.858 30.300 -0.256 0.000 1.060 348 R HN 0.308 nan 8.270 nan 0.000 0.483 349 D N 0.256 120.612 120.400 -0.073 0.000 2.427 349 D HA 0.156 4.792 4.640 -0.006 0.000 0.226 349 D C -0.594 175.651 176.300 -0.091 0.000 1.076 349 D CA -0.522 53.482 54.000 0.008 0.000 0.849 349 D CB 0.158 40.977 40.800 0.031 0.000 1.052 349 D HN 0.342 nan 8.370 nan 0.000 0.515 350 F N 1.850 121.698 119.950 -0.169 0.000 2.663 350 F HA 0.091 4.614 4.527 -0.007 0.000 0.299 350 F C 2.241 177.739 175.800 -0.502 0.000 1.143 350 F CA -0.210 57.517 58.000 -0.455 0.000 1.387 350 F CB -0.241 38.433 39.000 -0.544 0.000 1.019 350 F HN 0.334 nan 8.300 nan 0.000 0.523 351 S N 0.187 115.830 115.700 -0.096 0.000 2.399 351 S HA -0.291 4.176 4.470 -0.006 0.000 0.231 351 S C 1.990 176.565 174.600 -0.041 0.000 1.022 351 S CA 1.186 59.353 58.200 -0.053 0.000 0.983 351 S CB -1.322 61.892 63.200 0.023 0.000 0.803 351 S HN 0.564 nan 8.310 nan 0.000 0.480 352 F N 1.899 121.895 119.950 0.076 0.000 2.225 352 F HA -0.090 4.433 4.527 -0.006 0.000 0.302 352 F C 1.615 177.494 175.800 0.132 0.000 1.068 352 F CA 0.189 58.251 58.000 0.104 0.000 1.327 352 F CB -1.133 37.943 39.000 0.127 0.000 1.043 352 F HN 0.062 nan 8.300 nan 0.000 0.506 353 I N 1.395 121.738 120.570 -0.378 0.000 2.113 353 I HA -0.335 3.832 4.170 -0.006 0.000 0.242 353 I C 2.553 178.723 176.117 0.088 0.000 1.064 353 I CA 1.515 62.753 61.300 -0.103 0.000 1.320 353 I CB -0.878 37.053 38.000 -0.114 0.000 1.028 353 I HN 0.213 nan 8.210 nan 0.000 0.406 354 I N 0.089 120.689 120.570 0.050 0.000 2.229 354 I HA -0.392 3.775 4.170 -0.006 0.000 0.250 354 I C 2.077 178.261 176.117 0.113 0.000 1.096 354 I CA 1.654 63.001 61.300 0.078 0.000 1.358 354 I CB -0.588 37.444 38.000 0.053 0.000 1.047 354 I HN 0.287 nan 8.210 nan 0.000 0.422 355 K N 0.346 120.833 120.400 0.145 0.000 2.432 355 K HA -0.010 4.306 4.320 -0.006 0.000 0.196 355 K C 0.575 177.283 176.600 0.180 0.000 1.038 355 K CA 0.305 56.685 56.287 0.155 0.000 0.986 355 K CB -0.061 32.536 32.500 0.161 0.000 0.782 355 K HN 0.462 nan 8.250 nan 0.000 0.485 356 Q N 0.845 120.772 119.800 0.213 0.000 2.382 356 Q HA 0.171 4.507 4.340 -0.006 0.000 0.229 356 Q C -0.714 175.403 176.000 0.196 0.000 1.006 356 Q CA -0.131 55.809 55.803 0.228 0.000 0.916 356 Q CB 0.701 29.608 28.738 0.282 0.000 1.235 356 Q HN 0.119 nan 8.270 nan 0.000 0.512 357 N N -0.801 118.026 118.700 0.211 0.000 2.272 357 N HA 0.613 5.350 4.740 -0.006 0.000 0.305 357 N C -0.409 175.229 175.510 0.213 0.000 1.103 357 N CA 0.065 53.237 53.050 0.204 0.000 0.791 357 N CB 2.014 40.632 38.487 0.218 0.000 1.356 357 N HN 0.785 nan 8.380 nan 0.000 0.486 358 G N 0.638 109.554 108.800 0.193 0.000 2.512 358 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.240 358 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.240 358 G C 0.595 175.527 174.900 0.053 0.000 1.246 358 G CA 0.129 45.326 45.100 0.162 0.000 0.919 358 G HN 0.480 nan 8.290 nan 0.000 0.577 359 M N -0.455 119.082 119.600 -0.105 0.000 2.288 359 M HA 0.272 4.748 4.480 -0.006 0.000 0.266 359 M C 0.881 177.006 176.300 -0.291 0.000 1.072 359 M CA 1.079 56.194 55.300 -0.308 0.000 1.132 359 M CB -0.017 32.196 32.600 -0.645 0.000 1.386 359 M HN 0.225 nan 8.290 nan 0.000 0.432 360 F N 0.178 120.142 119.950 0.024 0.000 2.380 360 F HA 0.401 4.924 4.527 -0.006 0.000 0.321 360 F C 0.344 176.207 175.800 0.105 0.000 1.103 360 F CA -0.604 57.425 58.000 0.048 0.000 1.067 360 F CB 1.205 40.227 39.000 0.036 0.000 1.265 360 F HN -0.227 nan 8.300 nan 0.000 0.517 361 S N 1.191 117.115 115.700 0.373 0.000 2.649 361 S HA 0.358 4.825 4.470 -0.006 0.000 0.274 361 S C -1.529 173.349 174.600 0.463 0.000 1.176 361 S CA -0.552 57.871 58.200 0.372 0.000 0.988 361 S CB 0.594 63.989 63.200 0.324 0.000 1.071 361 S HN 0.327 nan 8.310 nan 0.000 0.478 362 F N 3.884 123.973 119.950 0.230 0.000 2.439 362 F HA 0.205 4.729 4.527 -0.006 0.000 0.356 362 F C 1.877 177.869 175.800 0.320 0.000 1.161 362 F CA -1.111 56.967 58.000 0.131 0.000 1.151 362 F CB 0.373 39.269 39.000 -0.173 0.000 1.222 362 F HN 0.680 nan 8.300 nan 0.000 0.558 363 S N 1.886 117.837 115.700 0.418 0.000 2.419 363 S HA 0.041 4.507 4.470 -0.006 0.000 0.233 363 S C 1.650 176.505 174.600 0.424 0.000 1.016 363 S CA 0.650 59.159 58.200 0.516 0.000 0.974 363 S CB -0.493 62.962 63.200 0.425 0.000 0.786 363 S HN 1.167 nan 8.310 nan 0.000 0.492 364 G N 0.446 109.336 108.800 0.150 0.000 2.141 364 G HA2 -0.137 3.819 3.960 -0.006 0.000 0.195 364 G HA3 -0.137 3.819 3.960 -0.006 0.000 0.195 364 G C -0.333 174.603 174.900 0.060 0.000 1.012 364 G CA -0.175 44.971 45.100 0.078 0.000 0.696 364 G HN 0.349 nan 8.290 nan 0.000 0.508 365 L N 1.784 123.020 121.223 0.022 0.000 2.375 365 L HA 0.686 5.022 4.340 -0.006 0.000 0.271 365 L C 1.597 178.450 176.870 -0.029 0.000 1.107 365 L CA 0.128 54.987 54.840 0.031 0.000 0.806 365 L CB 1.004 43.091 42.059 0.047 0.000 1.146 365 L HN 0.489 nan 8.230 nan 0.000 0.447 366 T N -0.780 113.775 114.554 0.002 0.000 2.824 366 T HA 0.243 4.589 4.350 -0.006 0.000 0.277 366 T C 1.185 175.877 174.700 -0.014 0.000 0.975 366 T CA -0.473 61.620 62.100 -0.011 0.000 0.966 366 T CB 0.771 69.644 68.868 0.008 0.000 1.054 366 T HN 0.501 nan 8.240 nan 0.000 0.533 367 K N 0.093 120.485 120.400 -0.013 0.000 2.103 367 K HA -0.116 4.200 4.320 -0.006 0.000 0.207 367 K C 2.175 178.775 176.600 0.000 0.000 1.048 367 K CA 1.639 57.921 56.287 -0.008 0.000 0.930 367 K CB -0.151 32.347 32.500 -0.003 0.000 0.716 367 K HN 0.662 nan 8.250 nan 0.000 0.444 368 E N 0.170 120.375 120.200 0.007 0.000 2.072 368 E HA -0.131 4.216 4.350 -0.006 0.000 0.190 368 E C 1.958 178.571 176.600 0.022 0.000 0.982 368 E CA 1.062 57.470 56.400 0.013 0.000 0.803 368 E CB -0.046 29.664 29.700 0.016 0.000 0.755 368 E HN 0.295 nan 8.360 nan 0.000 0.453 369 Q N 0.248 120.066 119.800 0.030 0.000 2.112 369 Q HA -0.177 4.159 4.340 -0.006 0.000 0.206 369 Q C 2.414 178.440 176.000 0.043 0.000 0.987 369 Q CA 1.909 57.740 55.803 0.047 0.000 0.858 369 Q CB -0.389 28.382 28.738 0.055 0.000 0.905 369 Q HN 0.393 nan 8.270 nan 0.000 0.420 370 V N -1.083 118.844 119.914 0.022 0.000 2.515 370 V HA -0.183 3.933 4.120 -0.006 0.000 0.250 370 V C 1.914 178.003 176.094 -0.008 0.000 1.058 370 V CA 1.295 63.601 62.300 0.010 0.000 1.064 370 V CB -0.499 31.325 31.823 0.002 0.000 0.675 370 V HN 0.373 nan 8.190 nan 0.000 0.461 371 L N 0.013 121.232 121.223 -0.006 0.000 1.994 371 L HA -0.155 4.181 4.340 -0.006 0.000 0.208 371 L C 2.974 179.837 176.870 -0.011 0.000 1.071 371 L CA 2.444 57.271 54.840 -0.021 0.000 0.745 371 L CB -0.345 41.707 42.059 -0.011 0.000 0.892 371 L HN 0.397 nan 8.230 nan 0.000 0.431 372 R N -0.225 120.288 120.500 0.022 0.000 2.080 372 R HA -0.236 4.100 4.340 -0.006 0.000 0.236 372 R C 2.185 178.557 176.300 0.120 0.000 1.137 372 R CA 1.656 57.786 56.100 0.051 0.000 0.943 372 R CB -0.547 29.797 30.300 0.073 0.000 0.846 372 R HN 0.232 nan 8.270 nan 0.000 0.431 373 L N 1.333 122.648 121.223 0.154 0.000 2.450 373 L HA -0.169 4.168 4.340 -0.006 0.000 0.225 373 L C 2.216 179.198 176.870 0.187 0.000 1.145 373 L CA 1.761 56.735 54.840 0.223 0.000 0.801 373 L CB -0.416 41.697 42.059 0.090 0.000 0.924 373 L HN 0.313 nan 8.230 nan 0.000 0.447 374 R N -1.999 118.525 120.500 0.040 0.000 2.287 374 R HA 0.051 4.387 4.340 -0.006 0.000 0.197 374 R C 1.485 177.743 176.300 -0.071 0.000 0.900 374 R CA 0.126 56.166 56.100 -0.100 0.000 1.052 374 R CB 0.167 30.240 30.300 -0.378 0.000 1.117 374 R HN 0.223 nan 8.270 nan 0.000 0.568 375 E N 1.197 121.370 120.200 -0.046 0.000 2.076 375 E HA -0.091 4.255 4.350 -0.006 0.000 0.190 375 E C 1.632 178.193 176.600 -0.065 0.000 0.979 375 E CA 0.848 57.220 56.400 -0.045 0.000 0.807 375 E CB 0.141 29.814 29.700 -0.045 0.000 0.761 375 E HN 0.277 nan 8.360 nan 0.000 0.454 376 E N -0.013 120.124 120.200 -0.104 0.000 2.028 376 E HA -0.094 4.252 4.350 -0.006 0.000 0.191 376 E C 1.366 177.643 176.600 -0.538 0.000 0.988 376 E CA 1.023 57.191 56.400 -0.387 0.000 0.799 376 E CB -0.126 29.220 29.700 -0.589 0.000 0.755 376 E HN 0.294 nan 8.360 nan 0.000 0.447 377 F N -2.154 117.811 119.950 0.025 0.000 2.838 377 F HA 0.439 4.963 4.527 -0.005 0.000 0.329 377 F C 1.157 177.009 175.800 0.087 0.000 1.116 377 F CA 0.032 58.060 58.000 0.047 0.000 1.155 377 F CB 0.512 39.538 39.000 0.045 0.000 1.106 377 F HN 0.061 nan 8.300 nan 0.000 0.538 378 G N 1.273 110.261 108.800 0.312 0.000 2.160 378 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.244 378 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.244 378 G C -0.319 174.850 174.900 0.448 0.000 1.022 378 G CA 0.089 45.416 45.100 0.378 0.000 0.741 378 G HN 0.206 nan 8.290 nan 0.000 0.508 379 V N 0.865 120.959 119.914 0.299 0.000 2.364 379 V HA 0.465 4.582 4.120 -0.006 0.000 0.272 379 V C -0.131 176.072 176.094 0.183 0.000 1.036 379 V CA -0.758 61.675 62.300 0.222 0.000 0.880 379 V CB 0.848 32.717 31.823 0.076 0.000 0.991 379 V HN 0.244 nan 8.190 nan 0.000 0.460 380 Y N 4.066 124.396 120.300 0.050 0.000 2.504 380 Y HA 0.659 5.205 4.550 -0.006 0.000 0.339 380 Y C 0.611 176.494 175.900 -0.027 0.000 0.974 380 Y CA -0.239 57.874 58.100 0.022 0.000 1.232 380 Y CB 1.105 39.554 38.460 -0.020 0.000 1.108 380 Y HN 0.734 nan 8.280 nan 0.000 0.509 381 A N 2.381 125.244 122.820 0.073 0.000 2.326 381 A HA 0.849 5.165 4.320 -0.006 0.000 0.303 381 A C -0.689 176.946 177.584 0.086 0.000 1.164 381 A CA -0.741 51.337 52.037 0.069 0.000 0.929 381 A CB 0.446 19.480 19.000 0.056 0.000 1.363 381 A HN 0.378 nan 8.150 nan 0.000 0.498 382 V N -0.343 119.637 119.914 0.110 0.000 2.607 382 V HA 0.458 4.574 4.120 -0.006 0.000 0.289 382 V C 1.670 177.814 176.094 0.084 0.000 1.053 382 V CA 0.051 62.420 62.300 0.115 0.000 0.996 382 V CB 0.405 32.320 31.823 0.154 0.000 0.995 382 V HN 1.231 nan 8.190 nan 0.000 0.476 383 A N 3.315 126.175 122.820 0.066 0.000 1.971 383 A HA -0.220 4.097 4.320 -0.006 0.000 0.222 383 A C 2.274 179.880 177.584 0.037 0.000 1.182 383 A CA 2.652 54.714 52.037 0.041 0.000 0.649 383 A CB -0.944 18.078 19.000 0.038 0.000 0.818 383 A HN 1.238 nan 8.150 nan 0.000 0.458 384 S N -2.036 113.715 115.700 0.085 0.000 2.469 384 S HA 0.275 4.741 4.470 -0.006 0.000 0.238 384 S C 1.572 176.099 174.600 -0.122 0.000 0.998 384 S CA 1.275 59.543 58.200 0.113 0.000 0.957 384 S CB -0.523 62.908 63.200 0.386 0.000 0.764 384 S HN 2.076 nan 8.310 nan 0.000 0.514 385 G N 0.441 109.210 108.800 -0.051 0.000 2.159 385 G HA2 0.013 3.969 3.960 -0.006 0.000 0.227 385 G HA3 0.013 3.969 3.960 -0.006 0.000 0.227 385 G C 0.122 175.013 174.900 -0.014 0.000 0.986 385 G CA -0.129 44.888 45.100 -0.137 0.000 0.651 385 G HN 1.162 nan 8.290 nan 0.000 0.523 386 A N -0.740 122.210 122.820 0.217 0.000 2.302 386 A HA 0.848 5.164 4.320 -0.006 0.000 0.285 386 A C -0.013 177.732 177.584 0.268 0.000 1.105 386 A CA -0.000 52.277 52.037 0.400 0.000 0.816 386 A CB 1.884 21.171 19.000 0.479 0.000 1.067 386 A HN 1.304 nan 8.150 nan 0.000 0.489 387 V N 2.146 122.222 119.914 0.270 0.000 2.623 387 V HA 0.249 4.365 4.120 -0.006 0.000 0.304 387 V C -0.598 175.545 176.094 0.081 0.000 1.054 387 V CA -0.809 61.567 62.300 0.127 0.000 0.882 387 V CB 1.914 33.759 31.823 0.036 0.000 1.002 387 V HN 0.986 nan 8.190 nan 0.000 0.424 388 N N 4.938 123.632 118.700 -0.010 0.000 2.402 388 N HA 0.085 4.821 4.740 -0.006 0.000 0.259 388 N C 0.857 176.228 175.510 -0.233 0.000 1.167 388 N CA 0.209 53.148 53.050 -0.186 0.000 0.949 388 N CB 1.339 39.677 38.487 -0.249 0.000 1.212 388 N HN 0.402 nan 8.380 nan 0.000 0.493 389 V N 3.045 122.827 119.914 -0.219 0.000 2.688 389 V HA -0.216 3.901 4.120 -0.006 0.000 0.256 389 V C 1.964 177.935 176.094 -0.205 0.000 1.084 389 V CA 2.033 64.197 62.300 -0.226 0.000 1.103 389 V CB -0.998 30.745 31.823 -0.134 0.000 0.688 389 V HN 0.781 nan 8.190 nan 0.000 0.480 390 A N 0.042 122.731 122.820 -0.219 0.000 2.235 390 A HA 0.286 4.603 4.320 -0.006 0.000 0.208 390 A C 1.962 179.363 177.584 -0.306 0.000 1.172 390 A CA 0.955 52.854 52.037 -0.230 0.000 0.786 390 A CB -0.390 18.504 19.000 -0.177 0.000 0.804 390 A HN 0.538 nan 8.150 nan 0.000 0.479 391 G N -1.214 107.427 108.800 -0.266 0.000 3.324 391 G HA2 0.399 4.356 3.960 -0.006 0.000 0.251 391 G HA3 0.399 4.356 3.960 -0.006 0.000 0.251 391 G C 0.330 175.103 174.900 -0.211 0.000 1.072 391 G CA -0.344 44.606 45.100 -0.250 0.000 0.787 391 G HN 0.383 nan 8.290 nan 0.000 0.537 392 M N 2.108 121.583 119.600 -0.209 0.000 2.233 392 M HA 0.420 4.896 4.480 -0.006 0.000 0.355 392 M C 0.074 176.293 176.300 -0.134 0.000 1.191 392 M CA -0.147 55.047 55.300 -0.177 0.000 1.101 392 M CB 1.802 34.271 32.600 -0.218 0.000 1.592 392 M HN 0.133 nan 8.290 nan 0.000 0.461 393 T N -0.868 113.627 114.554 -0.098 0.000 2.901 393 T HA 0.523 4.869 4.350 -0.006 0.000 0.293 393 T C -2.498 172.175 174.700 -0.045 0.000 1.084 393 T CA -1.731 60.326 62.100 -0.072 0.000 1.008 393 T CB 1.632 70.458 68.868 -0.070 0.000 1.170 393 T HN 0.279 nan 8.240 nan 0.000 0.509 394 P HA 0.009 nan 4.420 nan 0.000 0.220 394 P C 0.519 177.809 177.300 -0.017 0.000 1.148 394 P CA 0.971 64.061 63.100 -0.018 0.000 0.803 394 P CB 0.008 31.700 31.700 -0.012 0.000 0.782 395 D N -0.004 120.383 120.400 -0.020 0.000 2.075 395 D HA -0.146 4.491 4.640 -0.006 0.000 0.196 395 D C 1.572 177.863 176.300 -0.015 0.000 0.985 395 D CA 1.428 55.418 54.000 -0.016 0.000 0.834 395 D CB -1.206 39.584 40.800 -0.016 0.000 0.987 395 D HN 0.240 nan 8.370 nan 0.000 0.452 396 N N 0.282 118.969 118.700 -0.023 0.000 2.573 396 N HA -0.115 4.621 4.740 -0.006 0.000 0.187 396 N C 1.445 176.940 175.510 -0.025 0.000 1.107 396 N CA 0.430 53.466 53.050 -0.023 0.000 0.918 396 N CB -0.357 38.112 38.487 -0.030 0.000 0.966 396 N HN 0.108 nan 8.380 nan 0.000 0.448 397 M N 0.918 120.505 119.600 -0.021 0.000 2.115 397 M HA -0.065 4.412 4.480 -0.006 0.000 0.258 397 M C 2.084 178.383 176.300 -0.002 0.000 1.071 397 M CA 2.018 57.316 55.300 -0.004 0.000 1.100 397 M CB -0.800 31.806 32.600 0.010 0.000 1.292 397 M HN 0.274 nan 8.290 nan 0.000 0.415 398 A N 0.370 123.184 122.820 -0.010 0.000 1.869 398 A HA -0.190 4.126 4.320 -0.006 0.000 0.218 398 A C -0.206 177.359 177.584 -0.031 0.000 1.203 398 A CA 2.384 54.410 52.037 -0.019 0.000 0.638 398 A CB -2.599 16.392 19.000 -0.015 0.000 0.831 398 A HN 0.498 nan 8.150 nan 0.000 0.450 399 P HA -0.172 nan 4.420 nan 0.000 0.216 399 P C 1.807 179.059 177.300 -0.079 0.000 1.153 399 P CA 1.052 64.132 63.100 -0.033 0.000 0.858 399 P CB -0.219 31.478 31.700 -0.005 0.000 0.789 400 L N -0.456 120.732 121.223 -0.059 0.000 1.955 400 L HA -0.232 4.105 4.340 -0.006 0.000 0.213 400 L C 2.307 179.125 176.870 -0.086 0.000 1.072 400 L CA 2.140 56.940 54.840 -0.067 0.000 0.755 400 L CB -0.835 41.207 42.059 -0.028 0.000 0.888 400 L HN 0.034 nan 8.230 nan 0.000 0.432 401 C N -0.498 118.776 119.300 -0.043 0.000 2.419 401 C HA -0.135 4.321 4.460 -0.006 0.000 0.281 401 C C 2.423 177.330 174.990 -0.139 0.000 1.336 401 C CA 0.473 59.441 59.018 -0.082 0.000 1.770 401 C CB -1.036 26.649 27.740 -0.091 0.000 1.929 401 C HN 0.555 nan 8.230 nan 0.000 0.509 402 E N 1.284 121.403 120.200 -0.134 0.000 2.051 402 E HA -0.135 4.211 4.350 -0.006 0.000 0.192 402 E C 2.399 178.845 176.600 -0.256 0.000 0.991 402 E CA 1.492 57.808 56.400 -0.140 0.000 0.799 402 E CB -0.270 29.378 29.700 -0.087 0.000 0.748 402 E HN 0.636 nan 8.360 nan 0.000 0.449 403 A N 0.697 123.239 122.820 -0.463 0.000 1.902 403 A HA -0.188 4.129 4.320 -0.006 0.000 0.217 403 A C 2.176 179.464 177.584 -0.494 0.000 1.181 403 A CA 1.171 52.626 52.037 -0.969 0.000 0.623 403 A CB -0.623 17.660 19.000 -1.194 0.000 0.818 403 A HN 0.197 nan 8.150 nan 0.000 0.443 404 I N -0.121 120.287 120.570 -0.269 0.000 2.142 404 I HA -0.166 4.001 4.170 -0.006 0.000 0.240 404 I C 1.229 177.290 176.117 -0.093 0.000 1.078 404 I CA 0.505 61.723 61.300 -0.136 0.000 1.343 404 I CB -0.605 37.334 38.000 -0.102 0.000 1.046 404 I HN 0.089 nan 8.210 nan 0.000 0.405 408 V N -0.720 119.244 119.914 0.085 0.000 3.565 408 V HA 0.453 4.569 4.120 -0.006 0.000 0.260 408 V C 1.021 177.166 176.094 0.086 0.000 1.231 408 V CA 0.078 62.438 62.300 0.100 0.000 1.100 408 V CB -0.786 31.106 31.823 0.115 0.000 0.807 408 V HN 0.350 nan 8.190 nan 0.000 0.454 409 L N 0.000 121.275 121.223 0.087 0.000 2.949 409 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 409 L CA 0.000 54.903 54.840 0.105 0.000 0.813 409 L CB 0.000 42.141 42.059 0.136 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502