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 3ifz_1_B DATA FIRST_RESID 29 DATA SEQUENCE IDYAMSVIVG RALPEVRDGL KPVHRRVLYA MFDSGFRPDR SHAKSARSVA DATA SEQUENCE ETMGNYHPHG DASIYDSLVR MAQPWSLRYP LVDGQGNFGS PGNDPPAAMR DATA SEQUENCE YTEARLTPLA MEMLREIDEE TVDFIPNYDG RVQEPTVLPS RFPNLLANGS DATA SEQUENCE GGIAVGMATN IPPHNLRELA DAVFWALENH DADEEETLAA VMGRVKGPDF DATA SEQUENCE PTAGLIVGSQ GTADAYKTGR GSIRMRGVVE VEEDSRGRTS LVITELPYQV DATA SEQUENCE NHDNFITSIA EQVRDGKLAG ISNIEDQSSD RVGLRIVIEI KRDAVAKVVI DATA SEQUENCE NNLYKHTQLQ TSFGANMLAI VDGVPRTLRL DQLIRYYVDH QLDVIVRRTT DATA SEQUENCE YRLRKANERA HILRGLVKAL DALDEVIALI RASETVDIAR AGLIELLDID DATA SEQUENCE EIQAQAILDM QLRRLAALER QRIIDDLAKI EAEIADLEDI LAKPERQRGI DATA SEQUENCE VRDELAEIVD RHGDDRRTRI IAA 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 29 I HA 0.000 nan 4.170 nan 0.000 0.288 29 I C 0.000 176.164 176.117 0.079 0.000 1.063 29 I CA 0.000 61.334 61.300 0.057 0.000 1.566 29 I CB 0.000 38.035 38.000 0.059 0.000 1.214 30 D N -1.184 119.278 120.400 0.104 0.000 2.178 30 D HA -0.121 4.523 4.640 0.008 0.000 0.202 30 D C 1.281 177.673 176.300 0.153 0.000 0.974 30 D CA 2.315 56.385 54.000 0.117 0.000 0.841 30 D CB 0.032 40.913 40.800 0.135 0.000 0.953 30 D HN 0.598 nan 8.370 nan 0.000 0.478 31 Y N 0.163 120.464 120.300 0.001 0.000 2.519 31 Y HA 0.276 4.831 4.550 0.008 0.000 0.287 31 Y C 2.182 178.083 175.900 0.002 0.000 1.128 31 Y CA 0.474 58.575 58.100 0.001 0.000 1.282 31 Y CB -0.392 38.070 38.460 0.004 0.000 1.027 31 Y HN 0.019 nan 8.280 nan 0.000 0.551 32 A N 0.009 122.901 122.820 0.120 0.000 1.851 32 A HA -0.226 4.099 4.320 0.008 0.000 0.216 32 A C 2.217 179.811 177.584 0.017 0.000 1.195 32 A CA 2.004 54.078 52.037 0.062 0.000 0.622 32 A CB -0.598 18.431 19.000 0.049 0.000 0.831 32 A HN 0.239 nan 8.150 nan 0.000 0.444 33 M N 0.610 120.212 119.600 0.002 0.000 2.080 33 M HA -0.142 4.343 4.480 0.008 0.000 0.260 33 M C 2.485 178.750 176.300 -0.058 0.000 1.068 33 M CA 2.084 57.370 55.300 -0.023 0.000 1.109 33 M CB -1.873 30.714 32.600 -0.022 0.000 1.342 33 M HN 0.673 nan 8.290 nan 0.000 0.405 34 S N -0.229 115.407 115.700 -0.107 0.000 2.462 34 S HA -0.087 4.388 4.470 0.008 0.000 0.243 34 S C 1.903 176.419 174.600 -0.139 0.000 1.003 34 S CA 1.397 59.487 58.200 -0.183 0.000 0.970 34 S CB -0.444 62.516 63.200 -0.401 0.000 0.762 34 S HN 0.283 nan 8.310 nan 0.000 0.510 35 V N 0.704 120.570 119.914 -0.080 0.000 2.795 35 V HA 0.222 4.347 4.120 0.008 0.000 0.243 35 V C 2.231 178.308 176.094 -0.028 0.000 1.069 35 V CA 0.865 63.141 62.300 -0.039 0.000 1.089 35 V CB -0.247 31.579 31.823 0.005 0.000 0.756 35 V HN 0.494 nan 8.190 nan 0.000 0.471 36 I N -0.144 120.411 120.570 -0.025 0.000 2.226 36 I HA -0.168 4.006 4.170 0.008 0.000 0.245 36 I C 2.111 178.211 176.117 -0.028 0.000 1.100 36 I CA 1.265 62.553 61.300 -0.020 0.000 1.374 36 I CB -0.219 37.773 38.000 -0.015 0.000 1.057 36 I HN 0.131 nan 8.210 nan 0.000 0.413 37 V N 0.929 120.820 119.914 -0.039 0.000 3.380 37 V HA -0.051 4.074 4.120 0.008 0.000 0.268 37 V C 2.238 178.303 176.094 -0.049 0.000 1.168 37 V CA 1.517 63.791 62.300 -0.043 0.000 1.156 37 V CB -0.647 31.145 31.823 -0.050 0.000 0.785 37 V HN 0.549 nan 8.190 nan 0.000 0.487 38 G N 0.228 108.998 108.800 -0.051 0.000 2.426 38 G HA2 -0.085 3.879 3.960 0.008 0.000 0.214 38 G HA3 -0.085 3.879 3.960 0.008 0.000 0.214 38 G C 1.626 176.501 174.900 -0.041 0.000 1.156 38 G CA -0.041 45.028 45.100 -0.052 0.000 0.802 38 G HN 0.408 nan 8.290 nan 0.000 0.534 39 R N 0.595 121.075 120.500 -0.033 0.000 2.246 39 R HA 0.311 4.655 4.340 0.008 0.000 0.199 39 R C 2.370 178.654 176.300 -0.026 0.000 0.984 39 R CA 0.841 56.921 56.100 -0.034 0.000 1.015 39 R CB -0.235 30.048 30.300 -0.028 0.000 0.930 39 R HN 0.329 nan 8.270 nan 0.000 0.475 40 A N 1.433 124.240 122.820 -0.022 0.000 1.911 40 A HA 0.225 4.550 4.320 0.008 0.000 0.212 40 A C 1.092 178.673 177.584 -0.005 0.000 1.189 40 A CA 0.394 52.423 52.037 -0.012 0.000 0.639 40 A CB 0.130 19.121 19.000 -0.014 0.000 0.839 40 A HN 0.087 nan 8.150 nan 0.000 0.449 41 L N -0.004 121.210 121.223 -0.016 0.000 2.330 41 L HA 0.471 4.815 4.340 0.008 0.000 0.271 41 L C -2.648 174.210 176.870 -0.020 0.000 1.013 41 L CA -2.512 52.320 54.840 -0.014 0.000 0.816 41 L CB 1.639 43.684 42.059 -0.023 0.000 1.287 41 L HN -0.011 nan 8.230 nan 0.000 0.435 42 P HA 0.164 nan 4.420 nan 0.000 0.282 42 P C -0.858 176.405 177.300 -0.062 0.000 1.249 42 P CA -0.416 62.667 63.100 -0.027 0.000 0.806 42 P CB 1.190 32.882 31.700 -0.013 0.000 0.984 43 E N 1.039 121.188 120.200 -0.086 0.000 2.383 43 E HA 0.029 4.384 4.350 0.008 0.000 0.264 43 E C 0.836 177.360 176.600 -0.127 0.000 1.050 43 E CA -0.218 56.108 56.400 -0.124 0.000 0.896 43 E CB 1.524 31.133 29.700 -0.152 0.000 0.982 43 E HN 0.103 nan 8.360 nan 0.000 0.424 44 V N 4.940 124.762 119.914 -0.152 0.000 2.809 44 V HA -0.163 3.961 4.120 0.008 0.000 0.256 44 V C 2.098 178.133 176.094 -0.098 0.000 1.080 44 V CA 1.593 63.819 62.300 -0.123 0.000 1.102 44 V CB -0.169 31.552 31.823 -0.171 0.000 0.705 44 V HN 0.552 nan 8.190 nan 0.000 0.475 45 R N 0.632 121.023 120.500 -0.181 0.000 2.090 45 R HA -0.067 4.278 4.340 0.008 0.000 0.228 45 R C 1.648 177.848 176.300 -0.167 0.000 1.110 45 R CA 1.733 57.682 56.100 -0.252 0.000 0.973 45 R CB -0.115 29.787 30.300 -0.665 0.000 0.869 45 R HN 0.755 nan 8.270 nan 0.000 0.440 46 D N -2.712 117.576 120.400 -0.187 0.000 2.498 46 D HA 0.102 4.747 4.640 0.008 0.000 0.223 46 D C 0.967 177.170 176.300 -0.161 0.000 1.125 46 D CA 0.585 54.493 54.000 -0.154 0.000 0.835 46 D CB 0.484 41.190 40.800 -0.158 0.000 1.086 46 D HN 0.169 nan 8.370 nan 0.000 0.510 47 G N 0.563 109.285 108.800 -0.130 0.000 2.153 47 G HA2 -0.249 3.716 3.960 0.008 0.000 0.252 47 G HA3 -0.249 3.716 3.960 0.008 0.000 0.252 47 G C -0.121 174.735 174.900 -0.073 0.000 0.994 47 G CA 0.638 45.677 45.100 -0.101 0.000 0.698 47 G HN 0.407 nan 8.290 nan 0.000 0.521 48 L N -0.800 120.382 121.223 -0.068 0.000 2.322 48 L HA 0.666 5.011 4.340 0.008 0.000 0.269 48 L C 0.656 177.535 176.870 0.017 0.000 1.012 48 L CA -1.151 53.684 54.840 -0.009 0.000 0.815 48 L CB 1.505 43.557 42.059 -0.013 0.000 1.295 48 L HN -0.033 nan 8.230 nan 0.000 0.438 49 K N 1.143 121.611 120.400 0.114 0.000 2.123 49 K HA 0.335 4.660 4.320 0.008 0.000 0.248 49 K C -1.800 174.780 176.600 -0.033 0.000 0.969 49 K CA -1.647 54.664 56.287 0.039 0.000 0.882 49 K CB 1.425 33.964 32.500 0.065 0.000 1.080 49 K HN 0.171 nan 8.250 nan 0.000 0.441 50 P HA -0.236 nan 4.420 nan 0.000 0.216 50 P C 1.233 178.455 177.300 -0.130 0.000 1.154 50 P CA 1.077 64.124 63.100 -0.089 0.000 0.865 50 P CB 0.052 31.718 31.700 -0.057 0.000 0.789 51 V N -0.706 119.067 119.914 -0.235 0.000 2.233 51 V HA -0.317 3.808 4.120 0.008 0.000 0.247 51 V C 2.165 178.099 176.094 -0.268 0.000 1.050 51 V CA 2.332 64.422 62.300 -0.351 0.000 1.010 51 V CB -2.015 29.486 31.823 -0.536 0.000 0.637 51 V HN 0.202 nan 8.190 nan 0.000 0.444 52 H N -0.077 118.958 119.070 -0.057 0.000 2.352 52 H HA -0.152 4.409 4.556 0.008 0.000 0.299 52 H C 2.522 177.833 175.328 -0.029 0.000 1.097 52 H CA 1.925 57.955 56.048 -0.031 0.000 1.311 52 H CB -0.175 29.570 29.762 -0.029 0.000 1.377 52 H HN 0.269 nan 8.280 nan 0.000 0.504 53 R N 1.074 121.597 120.500 0.039 0.000 2.091 53 R HA -0.116 4.229 4.340 0.008 0.000 0.238 53 R C 2.236 178.512 176.300 -0.040 0.000 1.136 53 R CA 1.402 57.485 56.100 -0.029 0.000 0.959 53 R CB 0.031 30.270 30.300 -0.102 0.000 0.856 53 R HN 0.231 nan 8.270 nan 0.000 0.437 54 R N -0.565 119.895 120.500 -0.067 0.000 2.081 54 R HA -0.092 4.253 4.340 0.008 0.000 0.235 54 R C 2.282 178.619 176.300 0.061 0.000 1.131 54 R CA 1.589 57.641 56.100 -0.081 0.000 0.960 54 R CB -0.349 29.945 30.300 -0.010 0.000 0.856 54 R HN 0.088 nan 8.270 nan 0.000 0.436 55 V N 1.372 121.337 119.914 0.086 0.000 2.261 55 V HA -0.258 3.867 4.120 0.008 0.000 0.246 55 V C 2.284 178.471 176.094 0.156 0.000 1.047 55 V CA 1.780 64.164 62.300 0.141 0.000 1.015 55 V CB -0.408 31.492 31.823 0.129 0.000 0.642 55 V HN 0.291 nan 8.190 nan 0.000 0.446 56 L N -1.380 119.924 121.223 0.134 0.000 2.012 56 L HA -0.240 4.104 4.340 0.008 0.000 0.210 56 L C 2.510 179.478 176.870 0.163 0.000 1.073 56 L CA 2.219 57.142 54.840 0.138 0.000 0.748 56 L CB -0.774 41.344 42.059 0.099 0.000 0.891 56 L HN 0.405 nan 8.230 nan 0.000 0.431 57 Y N 0.681 120.987 120.300 0.009 0.000 2.224 57 Y HA -0.267 4.288 4.550 0.008 0.000 0.289 57 Y C 2.453 178.435 175.900 0.138 0.000 1.146 57 Y CA 1.097 59.211 58.100 0.022 0.000 1.182 57 Y CB -0.337 38.039 38.460 -0.140 0.000 0.983 57 Y HN 0.117 nan 8.280 nan 0.000 0.524 58 A N 0.356 123.237 122.820 0.102 0.000 1.858 58 A HA -0.243 4.081 4.320 0.008 0.000 0.216 58 A C 2.345 179.914 177.584 -0.025 0.000 1.190 58 A CA 2.180 54.294 52.037 0.128 0.000 0.617 58 A CB -0.860 18.318 19.000 0.297 0.000 0.827 58 A HN 0.560 nan 8.150 nan 0.000 0.443 59 M N -2.182 117.454 119.600 0.060 0.000 2.108 59 M HA -0.136 4.348 4.480 0.008 0.000 0.261 59 M C 2.145 178.384 176.300 -0.101 0.000 1.066 59 M CA 1.906 57.227 55.300 0.035 0.000 1.107 59 M CB -0.461 32.282 32.600 0.238 0.000 1.356 59 M HN 0.540 nan 8.290 nan 0.000 0.406 60 F N 1.381 121.234 119.950 -0.160 0.000 2.075 60 F HA -0.254 4.278 4.527 0.008 0.000 0.297 60 F C 2.019 177.653 175.800 -0.277 0.000 1.113 60 F CA 2.187 60.083 58.000 -0.174 0.000 1.218 60 F CB -0.411 38.512 39.000 -0.128 0.000 0.984 60 F HN 0.129 nan 8.300 nan 0.000 0.472 61 D N -0.730 119.496 120.400 -0.290 0.000 2.263 61 D HA -0.133 4.511 4.640 0.008 0.000 0.208 61 D C 1.904 177.987 176.300 -0.361 0.000 0.971 61 D CA 1.302 55.090 54.000 -0.353 0.000 0.867 61 D CB -0.081 40.500 40.800 -0.364 0.000 0.929 61 D HN 0.238 nan 8.370 nan 0.000 0.492 62 S N -1.486 113.920 115.700 -0.490 0.000 2.558 62 S HA 0.276 4.751 4.470 0.008 0.000 0.217 62 S C 1.525 175.707 174.600 -0.697 0.000 0.975 62 S CA 0.515 58.294 58.200 -0.701 0.000 0.912 62 S CB 0.666 63.107 63.200 -1.264 0.000 0.776 62 S HN 0.489 nan 8.310 nan 0.000 0.526 63 G N 1.504 109.989 108.800 -0.525 0.000 2.143 63 G HA2 -0.229 3.735 3.960 0.008 0.000 0.249 63 G HA3 -0.229 3.735 3.960 0.008 0.000 0.249 63 G C -0.044 174.836 174.900 -0.032 0.000 0.981 63 G CA -0.372 44.556 45.100 -0.286 0.000 0.665 63 G HN 0.427 nan 8.290 nan 0.000 0.528 64 F N 2.716 122.629 119.950 -0.062 0.000 2.662 64 F HA 0.314 4.847 4.527 0.009 0.000 0.365 64 F C 1.588 177.370 175.800 -0.031 0.000 1.222 64 F CA -0.780 57.203 58.000 -0.029 0.000 1.315 64 F CB -0.725 38.282 39.000 0.011 0.000 1.711 64 F HN 0.416 nan 8.300 nan 0.000 0.651 65 R N 0.313 120.882 120.500 0.116 0.000 2.549 65 R HA 0.463 4.808 4.340 0.008 0.000 0.267 65 R C -2.142 174.167 176.300 0.015 0.000 1.045 65 R CA -1.670 54.464 56.100 0.057 0.000 1.115 65 R CB -0.178 30.133 30.300 0.019 0.000 1.121 65 R HN -0.064 nan 8.270 nan 0.000 0.543 66 P HA -0.157 nan 4.420 nan 0.000 0.218 66 P C -0.065 177.219 177.300 -0.026 0.000 1.149 66 P CA 1.436 64.518 63.100 -0.030 0.000 0.817 66 P CB -0.097 31.604 31.700 0.003 0.000 0.785 67 D N -1.933 118.467 120.400 0.001 0.000 2.325 67 D HA 0.020 4.665 4.640 0.008 0.000 0.234 67 D C 0.519 176.821 176.300 0.004 0.000 1.122 67 D CA 0.056 54.061 54.000 0.008 0.000 0.850 67 D CB -0.180 40.631 40.800 0.019 0.000 0.921 67 D HN 0.081 nan 8.370 nan 0.000 0.513 68 R N -0.695 119.800 120.500 -0.009 0.000 2.867 68 R HA 0.511 4.856 4.340 0.008 0.000 0.268 68 R C -0.535 175.749 176.300 -0.025 0.000 1.014 68 R CA -0.976 55.125 56.100 0.002 0.000 0.946 68 R CB 1.719 32.036 30.300 0.028 0.000 1.208 68 R HN -0.086 nan 8.270 nan 0.000 0.477 69 S N 1.029 116.733 115.700 0.007 0.000 2.563 69 S HA 0.026 4.501 4.470 0.008 0.000 0.284 69 S C -0.058 174.534 174.600 -0.014 0.000 1.331 69 S CA -0.189 58.029 58.200 0.030 0.000 1.047 69 S CB 0.083 63.313 63.200 0.049 0.000 0.859 69 S HN 0.312 nan 8.310 nan 0.000 0.514 70 H N 0.621 119.676 119.070 -0.026 0.000 2.852 70 H HA 0.305 4.866 4.556 0.008 0.000 0.362 70 H C 0.411 175.656 175.328 -0.138 0.000 1.122 70 H CA 0.226 56.239 56.048 -0.059 0.000 1.419 70 H CB 0.525 30.280 29.762 -0.013 0.000 1.401 70 H HN 0.640 nan 8.280 nan 0.000 0.609 71 A N 2.952 125.667 122.820 -0.174 0.000 2.330 71 A HA 0.307 4.632 4.320 0.008 0.000 0.329 71 A C -0.110 177.364 177.584 -0.183 0.000 1.135 71 A CA -0.962 50.865 52.037 -0.350 0.000 0.817 71 A CB 1.067 19.423 19.000 -1.074 0.000 1.269 71 A HN 0.517 nan 8.150 nan 0.000 0.469 72 K N 1.075 121.398 120.400 -0.129 0.000 2.489 72 K HA 0.075 4.400 4.320 0.008 0.000 0.278 72 K C 1.182 177.758 176.600 -0.039 0.000 1.000 72 K CA 0.298 56.553 56.287 -0.053 0.000 1.012 72 K CB 0.750 33.216 32.500 -0.056 0.000 0.903 72 K HN 0.700 nan 8.250 nan 0.000 0.485 73 S N 2.107 117.827 115.700 0.033 0.000 2.400 73 S HA -0.213 4.262 4.470 0.008 0.000 0.232 73 S C 1.849 176.466 174.600 0.028 0.000 1.025 73 S CA 1.389 59.651 58.200 0.104 0.000 0.993 73 S CB -0.082 63.256 63.200 0.230 0.000 0.808 73 S HN 0.741 nan 8.310 nan 0.000 0.478 74 A N 1.915 124.692 122.820 -0.071 0.000 1.978 74 A HA -0.153 4.172 4.320 0.008 0.000 0.220 74 A C 2.166 179.759 177.584 0.015 0.000 1.170 74 A CA 1.258 53.246 52.037 -0.080 0.000 0.636 74 A CB -0.436 18.491 19.000 -0.121 0.000 0.810 74 A HN 0.409 nan 8.150 nan 0.000 0.448 75 R N -0.438 120.091 120.500 0.049 0.000 2.073 75 R HA -0.080 4.265 4.340 0.008 0.000 0.234 75 R C 2.523 178.976 176.300 0.255 0.000 1.134 75 R CA 1.641 57.828 56.100 0.145 0.000 0.952 75 R CB -0.410 29.979 30.300 0.148 0.000 0.850 75 R HN 0.534 nan 8.270 nan 0.000 0.433 76 S N 0.401 116.277 115.700 0.293 0.000 2.368 76 S HA -0.088 4.387 4.470 0.008 0.000 0.224 76 S C 2.143 176.881 174.600 0.230 0.000 1.029 76 S CA 1.124 59.526 58.200 0.336 0.000 0.988 76 S CB -0.158 63.249 63.200 0.346 0.000 0.838 76 S HN 0.064 nan 8.310 nan 0.000 0.462 77 V N 2.143 122.166 119.914 0.181 0.000 2.332 77 V HA -0.230 3.895 4.120 0.008 0.000 0.248 77 V C 2.654 178.823 176.094 0.124 0.000 1.055 77 V CA 1.799 64.189 62.300 0.150 0.000 1.038 77 V CB -1.214 30.664 31.823 0.092 0.000 0.651 77 V HN 0.545 nan 8.190 nan 0.000 0.450 78 A N 0.034 122.912 122.820 0.098 0.000 1.898 78 A HA -0.254 4.071 4.320 0.008 0.000 0.216 78 A C 2.209 179.844 177.584 0.085 0.000 1.181 78 A CA 1.987 54.069 52.037 0.075 0.000 0.620 78 A CB -0.510 18.522 19.000 0.054 0.000 0.819 78 A HN 0.603 nan 8.150 nan 0.000 0.442 79 E N -0.336 119.933 120.200 0.115 0.000 2.110 79 E HA -0.125 4.230 4.350 0.008 0.000 0.193 79 E C 1.889 178.560 176.600 0.118 0.000 0.988 79 E CA 1.998 58.456 56.400 0.097 0.000 0.804 79 E CB -0.439 29.323 29.700 0.104 0.000 0.745 79 E HN 0.502 nan 8.360 nan 0.000 0.458 80 T N 0.503 115.174 114.554 0.195 0.000 2.770 80 T HA -0.124 4.231 4.350 0.008 0.000 0.263 80 T C 1.794 176.617 174.700 0.204 0.000 1.039 80 T CA 1.353 63.628 62.100 0.292 0.000 1.142 80 T CB -0.314 68.719 68.868 0.273 0.000 0.868 80 T HN 0.240 nan 8.240 nan 0.000 0.435 81 M N 0.963 120.650 119.600 0.144 0.000 2.108 81 M HA -0.098 4.387 4.480 0.008 0.000 0.261 81 M C 2.342 178.634 176.300 -0.013 0.000 1.066 81 M CA 2.004 57.353 55.300 0.082 0.000 1.107 81 M CB -0.436 32.204 32.600 0.066 0.000 1.356 81 M HN 0.368 nan 8.290 nan 0.000 0.406 82 G N -0.732 108.070 108.800 0.003 0.000 2.430 82 G HA2 -0.166 3.799 3.960 0.008 0.000 0.216 82 G HA3 -0.166 3.799 3.960 0.008 0.000 0.216 82 G C 0.980 175.912 174.900 0.054 0.000 1.146 82 G CA 0.993 46.102 45.100 0.014 0.000 0.793 82 G HN 0.538 nan 8.290 nan 0.000 0.537 83 N N -1.502 117.115 118.700 -0.139 0.000 2.432 83 N HA 0.141 4.886 4.740 0.008 0.000 0.174 83 N C 1.081 176.369 175.510 -0.369 0.000 1.037 83 N CA 0.573 53.373 53.050 -0.417 0.000 0.892 83 N CB 0.235 38.085 38.487 -1.061 0.000 1.049 83 N HN 0.440 nan 8.380 nan 0.000 0.442 84 Y N -2.614 117.854 120.300 0.281 0.000 2.550 84 Y HA 0.336 4.891 4.550 0.008 0.000 0.275 84 Y C 0.135 176.121 175.900 0.144 0.000 1.148 84 Y CA -0.272 57.978 58.100 0.251 0.000 1.200 84 Y CB 0.309 38.900 38.460 0.219 0.000 1.299 84 Y HN -0.004 nan 8.280 nan 0.000 0.509 85 H N 2.704 121.824 119.070 0.083 0.000 2.379 85 H HA 0.357 4.918 4.556 0.007 0.000 0.229 85 H C -2.636 172.660 175.328 -0.053 0.000 1.423 85 H CA -2.765 53.324 56.048 0.068 0.000 1.375 85 H CB 0.880 30.727 29.762 0.143 0.000 1.592 85 H HN -0.180 nan 8.280 nan 0.000 0.507 86 P HA -0.057 nan 4.420 nan 0.000 0.248 86 P C -0.825 175.998 177.300 -0.796 0.000 1.553 86 P CA 0.818 63.493 63.100 -0.708 0.000 0.901 86 P CB -0.546 30.492 31.700 -1.104 0.000 1.816 87 H N -1.110 117.793 119.070 -0.278 0.000 2.806 87 H HA 0.261 4.821 4.556 0.008 0.000 0.367 87 H C 1.087 176.383 175.328 -0.052 0.000 1.136 87 H CA -0.896 55.040 56.048 -0.188 0.000 1.178 87 H CB 1.849 31.446 29.762 -0.276 0.000 1.718 87 H HN 0.022 nan 8.280 nan 0.000 0.540 88 G N 1.409 110.257 108.800 0.079 0.000 3.295 88 G HA2 -0.117 3.848 3.960 0.008 0.000 0.231 88 G HA3 -0.117 3.848 3.960 0.008 0.000 0.231 88 G C 0.293 175.249 174.900 0.094 0.000 1.277 88 G CA -0.122 45.018 45.100 0.066 0.000 1.013 88 G HN 0.505 nan 8.290 nan 0.000 0.509 89 D N 0.561 121.049 120.400 0.148 0.000 2.425 89 D HA 0.259 4.904 4.640 0.008 0.000 0.247 89 D C 1.472 177.852 176.300 0.134 0.000 1.147 89 D CA 0.128 54.214 54.000 0.144 0.000 0.879 89 D CB 1.433 42.365 40.800 0.220 0.000 1.179 89 D HN 0.061 nan 8.370 nan 0.000 0.456 90 A N 3.028 125.908 122.820 0.099 0.000 2.168 90 A HA -0.113 4.212 4.320 0.008 0.000 0.215 90 A C 2.079 179.725 177.584 0.102 0.000 1.152 90 A CA 1.304 53.406 52.037 0.107 0.000 0.716 90 A CB -0.447 18.607 19.000 0.088 0.000 0.794 90 A HN 0.597 nan 8.150 nan 0.000 0.465 91 S N -0.007 115.735 115.700 0.071 0.000 2.442 91 S HA -0.103 4.372 4.470 0.008 0.000 0.236 91 S C 1.757 176.348 174.600 -0.016 0.000 1.007 91 S CA 1.178 59.384 58.200 0.010 0.000 0.965 91 S CB -0.658 62.521 63.200 -0.035 0.000 0.773 91 S HN 0.530 nan 8.310 nan 0.000 0.504 92 I N -0.246 120.349 120.570 0.042 0.000 2.162 92 I HA -0.084 4.091 4.170 0.008 0.000 0.238 92 I C 2.491 178.697 176.117 0.149 0.000 1.076 92 I CA 1.613 62.949 61.300 0.059 0.000 1.353 92 I CB -0.690 37.384 38.000 0.124 0.000 1.063 92 I HN 0.283 nan 8.210 nan 0.000 0.408 93 Y N 2.250 122.577 120.300 0.045 0.000 2.207 93 Y HA -0.291 4.265 4.550 0.010 0.000 0.287 93 Y C 2.140 178.075 175.900 0.059 0.000 1.156 93 Y CA 1.467 59.597 58.100 0.051 0.000 1.182 93 Y CB -0.604 37.872 38.460 0.026 0.000 0.979 93 Y HN 0.236 nan 8.280 nan 0.000 0.521 94 D N -0.911 119.496 120.400 0.011 0.000 2.123 94 D HA -0.167 4.478 4.640 0.008 0.000 0.196 94 D C 2.356 178.647 176.300 -0.015 0.000 0.992 94 D CA 1.778 55.747 54.000 -0.053 0.000 0.833 94 D CB -0.249 40.556 40.800 0.008 0.000 0.954 94 D HN 0.320 nan 8.370 nan 0.000 0.455 95 S N 0.258 115.982 115.700 0.041 0.000 2.355 95 S HA -0.083 4.392 4.470 0.008 0.000 0.222 95 S C 2.043 176.724 174.600 0.134 0.000 1.031 95 S CA 0.297 58.584 58.200 0.145 0.000 0.993 95 S CB -0.296 62.957 63.200 0.088 0.000 0.859 95 S HN 0.248 nan 8.310 nan 0.000 0.453 96 L N 1.670 122.958 121.223 0.108 0.000 2.012 96 L HA -0.117 4.228 4.340 0.008 0.000 0.210 96 L C 2.243 179.185 176.870 0.120 0.000 1.073 96 L CA 1.281 56.208 54.840 0.145 0.000 0.748 96 L CB -0.376 41.823 42.059 0.234 0.000 0.891 96 L HN 0.130 nan 8.230 nan 0.000 0.431 97 V N 0.029 119.932 119.914 -0.018 0.000 2.255 97 V HA -0.345 3.780 4.120 0.008 0.000 0.247 97 V C 2.739 178.859 176.094 0.044 0.000 1.051 97 V CA 2.310 64.639 62.300 0.049 0.000 1.018 97 V CB -0.697 30.948 31.823 -0.296 0.000 0.641 97 V HN 0.504 nan 8.190 nan 0.000 0.445 98 R N -0.609 119.873 120.500 -0.029 0.000 2.091 98 R HA -0.168 4.177 4.340 0.008 0.000 0.238 98 R C 2.192 178.414 176.300 -0.129 0.000 1.136 98 R CA 1.904 57.955 56.100 -0.082 0.000 0.959 98 R CB -0.265 30.015 30.300 -0.034 0.000 0.856 98 R HN 0.434 nan 8.270 nan 0.000 0.437 99 M N -0.566 118.990 119.600 -0.072 0.000 2.700 99 M HA -0.055 4.430 4.480 0.008 0.000 0.249 99 M C 1.638 177.859 176.300 -0.131 0.000 1.082 99 M CA 0.908 56.155 55.300 -0.088 0.000 1.077 99 M CB 0.327 32.913 32.600 -0.023 0.000 1.477 99 M HN 0.246 nan 8.290 nan 0.000 0.529 100 A N -0.800 121.905 122.820 -0.192 0.000 2.229 100 A HA 0.115 4.440 4.320 0.008 0.000 0.211 100 A C 0.718 178.048 177.584 -0.425 0.000 1.193 100 A CA -0.146 51.694 52.037 -0.330 0.000 0.879 100 A CB 0.182 18.834 19.000 -0.579 0.000 0.911 100 A HN 0.399 nan 8.150 nan 0.000 0.492 101 Q N 1.135 120.623 119.800 -0.521 0.000 2.344 101 Q HA 0.166 4.511 4.340 0.008 0.000 0.253 101 Q C -1.757 173.788 176.000 -0.759 0.000 1.050 101 Q CA -1.988 53.214 55.803 -1.002 0.000 0.912 101 Q CB 1.061 28.868 28.738 -1.551 0.000 1.258 101 Q HN 0.298 nan 8.270 nan 0.000 0.443 102 P HA -0.161 nan 4.420 nan 0.000 0.228 102 P C 0.150 177.440 177.300 -0.016 0.000 1.151 102 P CA 1.010 64.011 63.100 -0.165 0.000 0.770 102 P CB -0.017 31.671 31.700 -0.020 0.000 0.786 103 W N -1.084 120.225 121.300 0.014 0.000 3.197 103 W HA 0.367 5.031 4.660 0.007 0.000 0.274 103 W C 1.329 177.909 176.519 0.102 0.000 1.297 103 W CA 0.252 57.623 57.345 0.045 0.000 1.662 103 W CB -1.168 28.290 29.460 -0.004 0.000 1.106 103 W HN -0.236 nan 8.180 nan 0.000 0.663 104 S N 0.423 116.009 115.700 -0.189 0.000 2.566 104 S HA 0.201 4.676 4.470 0.008 0.000 0.234 104 S C 0.174 174.818 174.600 0.073 0.000 1.075 104 S CA 0.003 58.181 58.200 -0.037 0.000 0.926 104 S CB 0.044 63.103 63.200 -0.234 0.000 0.811 104 S HN -0.064 nan 8.310 nan 0.000 0.518 105 L N 2.231 123.417 121.223 -0.061 0.000 2.287 105 L HA 0.519 4.864 4.340 0.008 0.000 0.287 105 L C 1.012 177.836 176.870 -0.077 0.000 1.022 105 L CA -0.324 54.496 54.840 -0.034 0.000 0.814 105 L CB 1.450 43.471 42.059 -0.064 0.000 1.217 105 L HN -0.089 nan 8.230 nan 0.000 0.420 106 R N 2.845 123.289 120.500 -0.093 0.000 2.105 106 R HA -0.107 4.238 4.340 0.008 0.000 0.239 106 R C -0.483 175.456 176.300 -0.602 0.000 1.135 106 R CA 1.699 57.612 56.100 -0.311 0.000 0.967 106 R CB -0.116 30.032 30.300 -0.254 0.000 0.861 106 R HN 0.536 nan 8.270 nan 0.000 0.442 107 Y N -0.230 120.043 120.300 -0.045 0.000 2.609 107 Y HA 0.402 4.956 4.550 0.008 0.000 0.350 107 Y C -2.233 173.631 175.900 -0.059 0.000 1.050 107 Y CA -3.208 54.849 58.100 -0.072 0.000 1.290 107 Y CB 1.456 39.849 38.460 -0.111 0.000 1.094 107 Y HN 0.005 nan 8.280 nan 0.000 0.583 108 P HA 0.076 nan 4.420 nan 0.000 0.267 108 P C 0.463 177.761 177.300 -0.002 0.000 1.200 108 P CA 0.296 63.373 63.100 -0.037 0.000 0.772 108 P CB 1.112 32.752 31.700 -0.101 0.000 0.855 109 L N 1.115 122.340 121.223 0.002 0.000 2.556 109 L HA 0.164 4.509 4.340 0.008 0.000 0.226 109 L C 0.415 177.295 176.870 0.017 0.000 1.089 109 L CA 0.195 55.055 54.840 0.033 0.000 0.864 109 L CB 0.246 42.341 42.059 0.060 0.000 1.067 109 L HN 0.125 nan 8.230 nan 0.000 0.477 110 V N -0.019 119.882 119.914 -0.021 0.000 2.513 110 V HA 0.262 4.387 4.120 0.008 0.000 0.299 110 V C -0.895 175.144 176.094 -0.093 0.000 1.035 110 V CA -0.664 61.620 62.300 -0.028 0.000 0.889 110 V CB 2.214 34.029 31.823 -0.012 0.000 0.988 110 V HN -0.025 nan 8.190 nan 0.000 0.440 111 D N 3.420 123.784 120.400 -0.060 0.000 2.454 111 D HA 0.445 5.090 4.640 0.008 0.000 0.225 111 D C 0.290 176.576 176.300 -0.023 0.000 1.081 111 D CA -0.027 53.945 54.000 -0.046 0.000 0.864 111 D CB 1.275 42.067 40.800 -0.012 0.000 1.040 111 D HN 0.664 nan 8.370 nan 0.000 0.517 112 G N 2.483 111.095 108.800 -0.313 0.000 2.425 112 G HA2 0.461 4.426 3.960 0.008 0.000 0.302 112 G HA3 0.461 4.426 3.960 0.008 0.000 0.302 112 G C -0.700 174.060 174.900 -0.233 0.000 1.159 112 G CA -0.526 44.194 45.100 -0.633 0.000 0.865 112 G HN 0.476 nan 8.290 nan 0.000 0.515 113 Q N 0.419 120.245 119.800 0.043 0.000 2.274 113 Q HA 0.556 4.901 4.340 0.008 0.000 0.268 113 Q C 0.106 176.262 176.000 0.260 0.000 1.015 113 Q CA 0.324 56.122 55.803 -0.009 0.000 0.775 113 Q CB 1.545 30.049 28.738 -0.389 0.000 1.256 113 Q HN 1.520 nan 8.270 nan 0.000 0.442 114 G N 2.902 111.834 108.800 0.220 0.000 2.384 114 G HA2 -0.215 3.750 3.960 0.008 0.000 0.204 114 G HA3 -0.215 3.750 3.960 0.008 0.000 0.204 114 G C -1.194 173.869 174.900 0.272 0.000 1.237 114 G CA -0.565 44.659 45.100 0.207 0.000 1.060 114 G HN 0.645 nan 8.290 nan 0.000 0.514 115 N N 0.700 119.493 118.700 0.155 0.000 2.448 115 N HA 0.478 5.223 4.740 0.008 0.000 0.250 115 N C -0.031 175.521 175.510 0.070 0.000 1.136 115 N CA -0.448 52.683 53.050 0.134 0.000 0.953 115 N CB -0.434 38.093 38.487 0.066 0.000 1.251 115 N HN 0.366 nan 8.380 nan 0.000 0.502 116 F N 2.070 122.098 119.950 0.130 0.000 2.730 116 F HA 0.361 4.894 4.527 0.009 0.000 0.295 116 F C 1.659 177.580 175.800 0.202 0.000 1.143 116 F CA 0.434 58.500 58.000 0.111 0.000 1.367 116 F CB -0.110 38.919 39.000 0.048 0.000 0.970 116 F HN 0.622 nan 8.300 nan 0.000 0.514 117 G N 0.701 109.675 108.800 0.290 0.000 2.568 117 G HA2 0.036 4.001 3.960 0.008 0.000 0.222 117 G HA3 0.036 4.001 3.960 0.008 0.000 0.222 117 G C -0.373 174.691 174.900 0.273 0.000 1.321 117 G CA -0.428 44.834 45.100 0.269 0.000 0.893 117 G HN 0.864 nan 8.290 nan 0.000 0.569 118 S N -1.638 114.093 115.700 0.052 0.000 2.615 118 S HA 0.771 5.245 4.470 0.008 0.000 0.269 118 S C -2.553 171.491 174.600 -0.927 0.000 1.161 118 S CA -0.078 57.776 58.200 -0.577 0.000 0.817 118 S CB 1.876 64.869 63.200 -0.345 0.000 1.131 118 S HN 0.536 nan 8.310 nan 0.000 0.467 119 P HA 0.166 nan 4.420 nan 0.000 0.228 119 P C 0.844 177.695 177.300 -0.748 0.000 1.151 119 P CA 1.322 63.568 63.100 -1.424 0.000 0.770 119 P CB -0.379 30.238 31.700 -1.804 0.000 0.786 120 G N -0.735 107.780 108.800 -0.476 0.000 2.945 120 G HA2 0.066 4.031 3.960 0.008 0.000 0.156 120 G HA3 0.066 4.031 3.960 0.008 0.000 0.156 120 G C 0.757 175.597 174.900 -0.100 0.000 1.375 120 G CA -0.207 44.776 45.100 -0.194 0.000 1.039 120 G HN -0.066 nan 8.290 nan 0.000 0.586 121 N N 0.603 119.275 118.700 -0.046 0.000 2.373 121 N HA 0.055 4.800 4.740 0.008 0.000 0.181 121 N C -0.414 175.092 175.510 -0.005 0.000 1.082 121 N CA 0.150 53.192 53.050 -0.014 0.000 0.885 121 N CB 0.075 38.562 38.487 -0.001 0.000 0.977 121 N HN 0.409 nan 8.380 nan 0.000 0.462 122 D N 2.622 123.010 120.400 -0.019 0.000 2.451 122 D HA 0.036 4.681 4.640 0.008 0.000 0.254 122 D C -2.139 174.178 176.300 0.027 0.000 1.204 122 D CA -0.511 53.488 54.000 -0.001 0.000 0.896 122 D CB 0.465 41.256 40.800 -0.014 0.000 1.136 122 D HN 0.226 nan 8.370 nan 0.000 0.499 123 P HA 0.271 nan 4.420 nan 0.000 0.281 123 P C -2.626 174.708 177.300 0.056 0.000 1.249 123 P CA -1.652 61.477 63.100 0.049 0.000 0.810 123 P CB 0.284 32.010 31.700 0.044 0.000 1.008 124 P HA 0.219 nan 4.420 nan 0.000 0.274 124 P C -0.231 177.106 177.300 0.062 0.000 1.237 124 P CA -0.213 62.903 63.100 0.026 0.000 0.793 124 P CB 0.265 31.924 31.700 -0.069 0.000 0.977 125 A N 1.463 124.317 122.820 0.055 0.000 2.310 125 A HA 0.550 4.875 4.320 0.008 0.000 0.260 125 A C 0.397 178.097 177.584 0.193 0.000 1.112 125 A CA 0.002 52.118 52.037 0.131 0.000 0.804 125 A CB -0.553 18.529 19.000 0.136 0.000 1.081 125 A HN 0.606 nan 8.150 nan 0.000 0.499 126 A N -0.228 122.717 122.820 0.208 0.000 2.366 126 A HA 0.443 4.768 4.320 0.008 0.000 0.249 126 A C 1.274 178.708 177.584 -0.251 0.000 1.084 126 A CA 0.142 52.169 52.037 -0.016 0.000 0.794 126 A CB -0.244 18.708 19.000 -0.080 0.000 1.034 126 A HN 0.903 nan 8.150 nan 0.000 0.491 127 M N 0.461 119.661 119.600 -0.666 0.000 2.124 127 M HA -0.296 4.188 4.480 0.008 0.000 0.253 127 M C 2.272 178.344 176.300 -0.381 0.000 1.077 127 M CA 2.629 57.459 55.300 -0.783 0.000 1.085 127 M CB -0.464 31.745 32.600 -0.651 0.000 1.320 127 M HN 0.903 nan 8.290 nan 0.000 0.404 128 R N -0.852 119.397 120.500 -0.419 0.000 2.235 128 R HA -0.132 4.212 4.340 0.008 0.000 0.213 128 R C 1.025 177.119 176.300 -0.343 0.000 1.059 128 R CA 1.261 57.118 56.100 -0.405 0.000 0.997 128 R CB -0.406 29.583 30.300 -0.518 0.000 0.884 128 R HN 0.375 nan 8.270 nan 0.000 0.462 129 Y N 1.628 121.887 120.300 -0.069 0.000 2.497 129 Y HA 0.141 4.691 4.550 -0.000 0.000 0.265 129 Y C 1.136 177.023 175.900 -0.021 0.000 1.111 129 Y CA 0.215 58.293 58.100 -0.037 0.000 1.288 129 Y CB 0.278 38.719 38.460 -0.031 0.000 1.082 129 Y HN 0.111 nan 8.280 nan 0.000 0.536 130 T N -1.477 113.130 114.554 0.088 0.000 2.944 130 T HA 0.639 4.993 4.350 0.008 0.000 0.284 130 T C -0.369 174.412 174.700 0.135 0.000 1.010 130 T CA -0.804 61.350 62.100 0.090 0.000 1.025 130 T CB 2.496 71.298 68.868 -0.110 0.000 1.079 130 T HN 0.079 nan 8.240 nan 0.000 0.516 131 E N -0.306 120.034 120.200 0.234 0.000 2.312 131 E HA 0.677 5.031 4.350 0.008 0.000 0.267 131 E C -1.088 175.722 176.600 0.351 0.000 0.894 131 E CA -1.380 55.142 56.400 0.204 0.000 0.773 131 E CB 2.358 32.127 29.700 0.115 0.000 1.241 131 E HN 0.989 nan 8.360 nan 0.000 0.432 132 A N 2.039 125.026 122.820 0.278 0.000 2.606 132 A HA 0.813 5.138 4.320 0.008 0.000 0.293 132 A C -1.220 176.433 177.584 0.116 0.000 1.082 132 A CA -0.767 51.440 52.037 0.283 0.000 0.685 132 A CB 1.822 21.014 19.000 0.319 0.000 1.284 132 A HN 0.704 nan 8.150 nan 0.000 0.408 133 R N 0.597 121.135 120.500 0.063 0.000 2.747 133 R HA 0.681 5.026 4.340 0.008 0.000 0.272 133 R C -1.734 174.586 176.300 0.033 0.000 1.032 133 R CA -0.906 55.198 56.100 0.007 0.000 0.896 133 R CB 0.430 30.618 30.300 -0.187 0.000 1.253 133 R HN 0.571 nan 8.270 nan 0.000 0.461 134 L N 1.464 122.731 121.223 0.073 0.000 2.436 134 L HA 0.316 4.660 4.340 0.008 0.000 0.265 134 L C 0.737 177.618 176.870 0.018 0.000 1.168 134 L CA -0.391 54.492 54.840 0.072 0.000 0.815 134 L CB 1.348 43.483 42.059 0.128 0.000 1.109 134 L HN 0.885 nan 8.230 nan 0.000 0.462 135 T N -1.833 112.728 114.554 0.011 0.000 2.881 135 T HA 0.307 4.662 4.350 0.008 0.000 0.278 135 T C -2.049 172.629 174.700 -0.036 0.000 0.982 135 T CA -1.856 60.231 62.100 -0.022 0.000 0.989 135 T CB 1.519 70.363 68.868 -0.039 0.000 1.058 135 T HN 0.303 nan 8.240 nan 0.000 0.529 136 P HA 0.052 nan 4.420 nan 0.000 0.218 136 P C 1.671 178.792 177.300 -0.298 0.000 1.149 136 P CA 0.673 63.697 63.100 -0.127 0.000 0.817 136 P CB -0.011 31.647 31.700 -0.070 0.000 0.785 137 L N -1.196 119.787 121.223 -0.399 0.000 2.093 137 L HA -0.124 4.221 4.340 0.008 0.000 0.208 137 L C 2.340 179.180 176.870 -0.049 0.000 1.085 137 L CA 1.380 55.960 54.840 -0.433 0.000 0.755 137 L CB -0.907 40.819 42.059 -0.556 0.000 0.904 137 L HN -0.031 nan 8.230 nan 0.000 0.435 138 A N -0.583 122.247 122.820 0.017 0.000 1.933 138 A HA -0.214 4.111 4.320 0.008 0.000 0.218 138 A C 2.204 179.843 177.584 0.091 0.000 1.175 138 A CA 1.271 53.370 52.037 0.104 0.000 0.628 138 A CB -0.313 18.739 19.000 0.085 0.000 0.814 138 A HN 0.274 nan 8.150 nan 0.000 0.444 139 M N -0.083 119.563 119.600 0.077 0.000 2.279 139 M HA -0.089 4.396 4.480 0.008 0.000 0.264 139 M C 1.602 177.954 176.300 0.087 0.000 1.062 139 M CA 1.087 56.459 55.300 0.119 0.000 1.099 139 M CB -1.144 31.531 32.600 0.125 0.000 1.394 139 M HN 0.390 nan 8.290 nan 0.000 0.426 140 E N -0.428 119.822 120.200 0.083 0.000 2.208 140 E HA -0.027 4.327 4.350 0.008 0.000 0.193 140 E C 2.053 178.730 176.600 0.128 0.000 0.988 140 E CA 0.723 57.198 56.400 0.125 0.000 0.828 140 E CB -0.225 29.574 29.700 0.165 0.000 0.763 140 E HN 0.498 nan 8.360 nan 0.000 0.478 141 M N -0.095 119.579 119.600 0.123 0.000 2.229 141 M HA -0.064 4.421 4.480 0.008 0.000 0.264 141 M C 1.536 177.789 176.300 -0.079 0.000 1.063 141 M CA 0.944 56.252 55.300 0.013 0.000 1.114 141 M CB -0.191 32.409 32.600 0.000 0.000 1.387 141 M HN 0.053 nan 8.290 nan 0.000 0.420 142 L N -0.638 120.488 121.223 -0.161 0.000 2.607 142 L HA 0.173 4.518 4.340 0.008 0.000 0.228 142 L C 1.094 177.799 176.870 -0.275 0.000 1.123 142 L CA 0.206 54.806 54.840 -0.400 0.000 0.890 142 L CB -0.934 40.497 42.059 -1.047 0.000 1.103 142 L HN 0.271 nan 8.230 nan 0.000 0.468 143 R N 2.033 122.484 120.500 -0.082 0.000 2.485 143 R HA -0.122 4.222 4.340 0.008 0.000 0.304 143 R C 0.074 176.374 176.300 0.000 0.000 0.934 143 R CA 0.519 56.624 56.100 0.009 0.000 1.102 143 R CB -0.028 30.300 30.300 0.046 0.000 0.906 143 R HN 0.280 nan 8.270 nan 0.000 0.407 144 E N 2.199 122.424 120.200 0.042 0.000 2.791 144 E HA -0.274 4.080 4.350 0.008 0.000 0.271 144 E C 0.642 177.239 176.600 -0.005 0.000 1.044 144 E CA 0.779 57.193 56.400 0.023 0.000 0.814 144 E CB -1.188 28.516 29.700 0.006 0.000 1.400 144 E HN 0.742 nan 8.360 nan 0.000 0.423 145 I N 0.972 121.552 120.570 0.016 0.000 2.756 145 I HA -0.167 4.008 4.170 0.008 0.000 0.262 145 I C 1.528 177.706 176.117 0.102 0.000 1.225 145 I CA 1.574 62.910 61.300 0.058 0.000 1.472 145 I CB 0.111 38.134 38.000 0.039 0.000 1.094 145 I HN 0.211 nan 8.210 nan 0.000 0.454 146 D N 0.064 120.497 120.400 0.055 0.000 2.325 146 D HA -0.063 4.582 4.640 0.008 0.000 0.225 146 D C 0.369 176.491 176.300 -0.297 0.000 1.096 146 D CA 0.164 54.140 54.000 -0.040 0.000 0.844 146 D CB -0.092 40.741 40.800 0.055 0.000 0.925 146 D HN 0.499 nan 8.370 nan 0.000 0.513 147 E N 1.216 121.176 120.200 -0.399 0.000 2.815 147 E HA 0.062 4.417 4.350 0.008 0.000 0.211 147 E C -0.574 175.575 176.600 -0.752 0.000 1.004 147 E CA -0.297 55.531 56.400 -0.953 0.000 1.173 147 E CB 0.151 29.583 29.700 -0.447 0.000 1.163 147 E HN 0.245 nan 8.360 nan 0.000 0.449 148 E N -0.087 119.844 120.200 -0.450 0.000 2.360 148 E HA -0.249 4.106 4.350 0.008 0.000 0.238 148 E C 0.729 177.298 176.600 -0.052 0.000 1.186 148 E CA 0.870 57.175 56.400 -0.158 0.000 0.719 148 E CB -1.935 27.721 29.700 -0.073 0.000 1.236 148 E HN 0.459 nan 8.360 nan 0.000 0.386 149 T N -3.093 111.435 114.554 -0.044 0.000 3.043 149 T HA 0.190 4.545 4.350 0.008 0.000 0.263 149 T C 1.080 175.782 174.700 0.002 0.000 1.094 149 T CA 0.626 62.707 62.100 -0.031 0.000 1.127 149 T CB 0.145 68.978 68.868 -0.057 0.000 0.905 149 T HN 0.378 nan 8.240 nan 0.000 0.490 150 V N -2.203 117.743 119.914 0.054 0.000 3.130 150 V HA 0.607 4.732 4.120 0.008 0.000 0.310 150 V C -1.730 174.416 176.094 0.087 0.000 1.158 150 V CA -1.492 60.832 62.300 0.039 0.000 1.029 150 V CB 2.120 33.920 31.823 -0.039 0.000 1.057 150 V HN -0.031 nan 8.190 nan 0.000 0.436 151 D N 1.861 122.271 120.400 0.017 0.000 2.312 151 D HA 0.479 5.123 4.640 0.008 0.000 0.252 151 D C -0.827 175.465 176.300 -0.013 0.000 1.150 151 D CA 0.563 54.594 54.000 0.051 0.000 0.870 151 D CB 1.268 42.074 40.800 0.010 0.000 1.153 151 D HN 0.462 nan 8.370 nan 0.000 0.457 152 F N 1.473 121.388 119.950 -0.058 0.000 2.450 152 F HA 0.532 5.064 4.527 0.008 0.000 0.328 152 F C 0.718 176.497 175.800 -0.035 0.000 1.068 152 F CA -0.905 57.053 58.000 -0.069 0.000 1.007 152 F CB 1.172 40.137 39.000 -0.059 0.000 1.251 152 F HN 0.208 nan 8.300 nan 0.000 0.492 153 I N -0.791 119.863 120.570 0.140 0.000 3.006 153 I HA 0.624 4.799 4.170 0.008 0.000 0.306 153 I C -3.109 173.083 176.117 0.125 0.000 1.250 153 I CA -2.802 58.559 61.300 0.101 0.000 0.996 153 I CB 2.384 40.410 38.000 0.043 0.000 1.261 153 I HN 0.191 nan 8.210 nan 0.000 0.442 154 P HA 0.106 nan 4.420 nan 0.000 0.269 154 P C -0.885 176.486 177.300 0.118 0.000 1.209 154 P CA -0.099 63.061 63.100 0.100 0.000 0.776 154 P CB 0.356 32.092 31.700 0.059 0.000 0.876 155 N N 2.302 121.084 118.700 0.136 0.000 2.366 155 N HA -0.049 4.696 4.740 0.008 0.000 0.277 155 N C 1.256 176.839 175.510 0.122 0.000 1.275 155 N CA -0.219 52.951 53.050 0.200 0.000 0.964 155 N CB -0.487 38.158 38.487 0.263 0.000 1.167 155 N HN 0.466 nan 8.380 nan 0.000 0.568 156 Y N -0.758 119.597 120.300 0.092 0.000 2.181 156 Y HA -0.197 4.357 4.550 0.008 0.000 0.284 156 Y C 1.123 177.040 175.900 0.027 0.000 1.179 156 Y CA 2.037 60.169 58.100 0.053 0.000 1.179 156 Y CB -0.900 37.580 38.460 0.034 0.000 0.973 156 Y HN 0.594 nan 8.280 nan 0.000 0.519 157 D N -1.416 118.546 120.400 -0.730 0.000 2.398 157 D HA 0.183 4.827 4.640 0.008 0.000 0.210 157 D C 1.821 177.968 176.300 -0.254 0.000 1.094 157 D CA 0.374 54.066 54.000 -0.513 0.000 0.839 157 D CB -0.111 40.253 40.800 -0.727 0.000 0.963 157 D HN 0.592 nan 8.370 nan 0.000 0.506 158 G N 1.147 109.842 108.800 -0.175 0.000 2.168 158 G HA2 -0.364 3.601 3.960 0.008 0.000 0.263 158 G HA3 -0.364 3.601 3.960 0.008 0.000 0.263 158 G C 1.299 176.158 174.900 -0.068 0.000 0.977 158 G CA 0.386 45.441 45.100 -0.076 0.000 0.659 158 G HN 0.305 nan 8.290 nan 0.000 0.533 159 R N -0.684 119.749 120.500 -0.112 0.000 2.127 159 R HA 0.290 4.635 4.340 0.008 0.000 0.217 159 R C 1.133 177.420 176.300 -0.022 0.000 1.074 159 R CA 1.203 57.259 56.100 -0.074 0.000 0.991 159 R CB -0.097 30.140 30.300 -0.105 0.000 0.895 159 R HN 0.472 nan 8.270 nan 0.000 0.450 160 V N 0.863 120.780 119.914 0.006 0.000 3.126 160 V HA 0.276 4.401 4.120 0.008 0.000 0.314 160 V C -0.213 175.979 176.094 0.164 0.000 1.138 160 V CA -0.983 61.372 62.300 0.091 0.000 1.034 160 V CB 2.749 34.644 31.823 0.120 0.000 1.075 160 V HN 0.007 nan 8.190 nan 0.000 0.442 161 Q N 1.807 121.743 119.800 0.226 0.000 2.245 161 Q HA 0.540 4.885 4.340 0.008 0.000 0.256 161 Q C -0.811 175.477 176.000 0.479 0.000 0.942 161 Q CA -0.434 55.549 55.803 0.301 0.000 0.896 161 Q CB 2.562 31.429 28.738 0.215 0.000 1.272 161 Q HN 0.947 nan 8.270 nan 0.000 0.442 162 E N 1.304 121.716 120.200 0.354 0.000 2.369 162 E HA 0.616 4.971 4.350 0.008 0.000 0.270 162 E C -2.765 173.508 176.600 -0.546 0.000 0.909 162 E CA -2.318 54.070 56.400 -0.021 0.000 0.775 162 E CB 2.251 31.931 29.700 -0.033 0.000 1.270 162 E HN 0.152 nan 8.360 nan 0.000 0.445 163 P HA 0.034 nan 4.420 nan 0.000 0.285 163 P C 0.572 177.494 177.300 -0.629 0.000 1.259 163 P CA -0.328 61.998 63.100 -1.289 0.000 0.794 163 P CB 1.481 32.391 31.700 -1.318 0.000 0.940 164 T N 0.022 114.297 114.554 -0.465 0.000 3.043 164 T HA 0.136 4.490 4.350 0.008 0.000 0.263 164 T C 0.735 175.280 174.700 -0.259 0.000 1.094 164 T CA 0.383 62.319 62.100 -0.274 0.000 1.127 164 T CB -0.100 68.659 68.868 -0.183 0.000 0.905 164 T HN 0.325 nan 8.240 nan 0.000 0.490 165 V N -0.145 119.588 119.914 -0.301 0.000 3.242 165 V HA 0.530 4.655 4.120 0.008 0.000 0.298 165 V C -1.783 174.167 176.094 -0.240 0.000 1.352 165 V CA -1.462 60.688 62.300 -0.250 0.000 1.052 165 V CB 2.258 33.935 31.823 -0.243 0.000 1.101 165 V HN 0.375 nan 8.190 nan 0.000 0.446 166 L N 4.202 125.322 121.223 -0.172 0.000 2.352 166 L HA 0.510 4.855 4.340 0.008 0.000 0.269 166 L C -1.695 175.188 176.870 0.021 0.000 1.034 166 L CA -1.784 52.981 54.840 -0.124 0.000 0.806 166 L CB 1.833 43.816 42.059 -0.127 0.000 1.244 166 L HN 0.453 nan 8.230 nan 0.000 0.447 167 P HA -0.179 nan 4.420 nan 0.000 0.217 167 P C 0.530 177.871 177.300 0.069 0.000 1.148 167 P CA 0.890 63.992 63.100 0.003 0.000 0.828 167 P CB 0.158 31.823 31.700 -0.059 0.000 0.783 168 S N -1.156 114.569 115.700 0.041 0.000 3.436 168 S HA -0.185 4.290 4.470 0.008 0.000 0.393 168 S C 1.079 175.732 174.600 0.089 0.000 0.914 168 S CA -0.141 58.072 58.200 0.022 0.000 1.317 168 S CB -0.925 62.332 63.200 0.094 0.000 0.920 168 S HN 0.047 nan 8.310 nan 0.000 0.564 169 R N 0.621 121.172 120.500 0.085 0.000 2.328 169 R HA 0.116 4.460 4.340 0.008 0.000 0.207 169 R C 0.576 177.050 176.300 0.289 0.000 1.056 169 R CA 0.965 57.155 56.100 0.150 0.000 1.016 169 R CB -0.928 29.448 30.300 0.126 0.000 0.872 169 R HN 0.722 nan 8.270 nan 0.000 0.471 170 F N -1.385 118.636 119.950 0.119 0.000 2.561 170 F HA 0.492 5.024 4.527 0.008 0.000 0.313 170 F C -2.565 173.140 175.800 -0.159 0.000 1.126 170 F CA -3.438 54.558 58.000 -0.007 0.000 0.918 170 F CB 1.811 40.748 39.000 -0.104 0.000 1.199 170 F HN -0.252 nan 8.300 nan 0.000 0.444 171 P HA -0.055 nan 4.420 nan 0.000 0.213 171 P C 0.180 177.119 177.300 -0.602 0.000 1.492 171 P CA 0.665 63.144 63.100 -1.034 0.000 1.034 171 P CB -0.114 31.015 31.700 -0.952 0.000 1.816 172 N N 1.623 119.861 118.700 -0.769 0.000 2.061 172 N HA -0.217 4.527 4.740 0.008 0.000 0.193 172 N C 1.555 176.926 175.510 -0.231 0.000 1.030 172 N CA 1.194 53.906 53.050 -0.564 0.000 0.856 172 N CB -0.749 37.327 38.487 -0.686 0.000 1.023 172 N HN 0.136 nan 8.380 nan 0.000 0.424 173 L N 0.266 121.357 121.223 -0.220 0.000 2.043 173 L HA -0.081 4.264 4.340 0.008 0.000 0.212 173 L C 1.927 178.761 176.870 -0.060 0.000 1.075 173 L CA 1.656 56.428 54.840 -0.113 0.000 0.752 173 L CB -0.575 41.425 42.059 -0.099 0.000 0.891 173 L HN 0.341 nan 8.230 nan 0.000 0.432 174 L N -1.330 119.823 121.223 -0.116 0.000 2.209 174 L HA 0.009 4.354 4.340 0.008 0.000 0.207 174 L C 2.552 179.463 176.870 0.069 0.000 1.094 174 L CA 0.739 55.535 54.840 -0.072 0.000 0.790 174 L CB -0.601 41.297 42.059 -0.268 0.000 0.932 174 L HN 0.366 nan 8.230 nan 0.000 0.447 175 A N 0.157 122.982 122.820 0.010 0.000 1.855 175 A HA -0.164 4.161 4.320 0.008 0.000 0.215 175 A C 1.948 179.654 177.584 0.203 0.000 1.191 175 A CA 1.661 53.770 52.037 0.119 0.000 0.613 175 A CB -0.353 18.708 19.000 0.101 0.000 0.829 175 A HN 0.382 nan 8.150 nan 0.000 0.442 176 N N -0.938 117.853 118.700 0.151 0.000 2.356 176 N HA 0.231 4.975 4.740 0.008 0.000 0.178 176 N C 1.041 176.597 175.510 0.077 0.000 1.075 176 N CA 1.037 54.161 53.050 0.123 0.000 0.889 176 N CB 0.424 38.979 38.487 0.113 0.000 0.999 176 N HN 0.648 nan 8.380 nan 0.000 0.464 177 G N 0.455 109.302 108.800 0.079 0.000 2.698 177 G HA2 -0.187 3.777 3.960 0.008 0.000 0.233 177 G HA3 -0.187 3.777 3.960 0.008 0.000 0.233 177 G C -0.661 174.300 174.900 0.101 0.000 1.352 177 G CA -0.059 45.106 45.100 0.109 0.000 0.879 177 G HN 0.344 nan 8.290 nan 0.000 0.567 178 S N -1.691 114.097 115.700 0.147 0.000 2.565 178 S HA 0.749 5.224 4.470 0.008 0.000 0.274 178 S C -0.183 174.502 174.600 0.143 0.000 1.144 178 S CA 0.606 58.873 58.200 0.112 0.000 0.849 178 S CB 1.527 64.765 63.200 0.063 0.000 1.103 178 S HN 2.363 nan 8.310 nan 0.000 0.455 179 G N 0.846 109.710 108.800 0.107 0.000 2.719 179 G HA2 0.668 4.632 3.960 0.008 0.000 0.284 179 G HA3 0.668 4.632 3.960 0.008 0.000 0.284 179 G C -0.475 174.459 174.900 0.056 0.000 1.488 179 G CA -0.011 45.140 45.100 0.086 0.000 1.139 179 G HN 0.964 nan 8.290 nan 0.000 0.552 180 G N 0.407 109.228 108.800 0.036 0.000 2.698 180 G HA2 0.597 4.561 3.960 0.008 0.000 0.293 180 G HA3 0.597 4.561 3.960 0.008 0.000 0.293 180 G C -1.346 173.559 174.900 0.008 0.000 1.437 180 G CA -0.734 44.381 45.100 0.025 0.000 0.852 180 G HN 0.670 nan 8.290 nan 0.000 0.499 181 I N 0.980 121.552 120.570 0.003 0.000 2.441 181 I HA 0.645 4.819 4.170 0.008 0.000 0.295 181 I C 0.689 176.802 176.117 -0.006 0.000 0.994 181 I CA -0.594 60.704 61.300 -0.004 0.000 1.144 181 I CB 1.918 39.914 38.000 -0.006 0.000 1.314 181 I HN 0.723 nan 8.210 nan 0.000 0.445 182 A N 4.680 127.494 122.820 -0.009 0.000 2.858 182 A HA 0.517 4.842 4.320 0.008 0.000 0.232 182 A C -0.248 177.329 177.584 -0.011 0.000 1.258 182 A CA -0.475 51.555 52.037 -0.012 0.000 0.909 182 A CB 0.834 19.826 19.000 -0.015 0.000 1.491 182 A HN 0.404 nan 8.150 nan 0.000 0.472 183 V N 1.351 121.258 119.914 -0.011 0.000 1.983 183 V HA 0.408 4.533 4.120 0.008 0.000 0.237 183 V C 1.282 177.371 176.094 -0.008 0.000 1.601 183 V CA 1.669 63.964 62.300 -0.009 0.000 1.566 183 V CB -1.296 30.522 31.823 -0.008 0.000 1.557 183 V HN 2.163 nan 8.190 nan 0.000 0.500 184 G N 4.846 113.641 108.800 -0.009 0.000 2.179 184 G HA2 -0.290 3.675 3.960 0.008 0.000 0.260 184 G HA3 -0.290 3.675 3.960 0.008 0.000 0.260 184 G C 0.353 175.247 174.900 -0.010 0.000 0.977 184 G CA 0.372 45.467 45.100 -0.009 0.000 0.641 184 G HN 1.157 nan 8.290 nan 0.000 0.533 185 M N -0.581 119.013 119.600 -0.010 0.000 2.480 185 M HA 0.809 5.294 4.480 0.008 0.000 0.320 185 M C -0.041 176.253 176.300 -0.010 0.000 1.141 185 M CA -0.309 54.985 55.300 -0.010 0.000 1.102 185 M CB 1.368 33.962 32.600 -0.010 0.000 1.249 185 M HN 0.658 nan 8.290 nan 0.000 0.446 186 A N 2.269 125.081 122.820 -0.012 0.000 2.274 186 A HA 0.586 4.911 4.320 0.008 0.000 0.309 186 A C 0.216 177.795 177.584 -0.008 0.000 1.226 186 A CA -0.448 51.582 52.037 -0.011 0.000 0.853 186 A CB 0.925 19.914 19.000 -0.017 0.000 1.146 186 A HN 0.775 nan 8.150 nan 0.000 0.518 187 T N 1.072 115.629 114.554 0.004 0.000 2.868 187 T HA 0.374 4.728 4.350 0.008 0.000 0.292 187 T C -0.099 174.616 174.700 0.025 0.000 1.028 187 T CA -0.119 61.993 62.100 0.020 0.000 1.059 187 T CB 0.066 68.951 68.868 0.029 0.000 0.991 187 T HN 0.667 nan 8.240 nan 0.000 0.531 188 N N 3.076 121.806 118.700 0.051 0.000 2.824 188 N HA 0.290 5.035 4.740 0.008 0.000 0.224 188 N C -1.492 174.158 175.510 0.235 0.000 1.418 188 N CA -0.312 52.779 53.050 0.068 0.000 0.743 188 N CB 0.081 38.489 38.487 -0.131 0.000 1.395 188 N HN 0.572 nan 8.380 nan 0.000 0.548 189 I N 2.318 123.055 120.570 0.277 0.000 2.365 189 I HA 0.451 4.626 4.170 0.008 0.000 0.291 189 I C -1.816 174.531 176.117 0.383 0.000 1.004 189 I CA -1.714 59.775 61.300 0.316 0.000 1.311 189 I CB 1.452 39.570 38.000 0.197 0.000 1.401 189 I HN 0.211 nan 8.210 nan 0.000 0.491 190 P HA 0.370 nan 4.420 nan 0.000 0.281 190 P C -2.768 174.370 177.300 -0.269 0.000 1.264 190 P CA -2.164 60.847 63.100 -0.148 0.000 0.824 190 P CB 0.482 31.845 31.700 -0.561 0.000 1.092 191 P HA 0.310 nan 4.420 nan 0.000 0.276 191 P C -0.764 176.152 177.300 -0.640 0.000 1.244 191 P CA 0.215 63.098 63.100 -0.362 0.000 0.801 191 P CB 0.509 31.980 31.700 -0.382 0.000 1.006 192 H N -1.533 117.444 119.070 -0.156 0.000 2.949 192 H HA 0.310 4.871 4.556 0.008 0.000 0.356 192 H C 0.095 175.418 175.328 -0.007 0.000 1.212 192 H CA -0.731 55.236 56.048 -0.134 0.000 1.136 192 H CB 1.036 30.731 29.762 -0.111 0.000 1.869 192 H HN 0.320 nan 8.280 nan 0.000 0.556 193 N N 1.652 120.417 118.700 0.110 0.000 2.470 193 N HA -0.040 4.705 4.740 0.008 0.000 0.268 193 N C 0.776 176.329 175.510 0.070 0.000 1.136 193 N CA -0.078 53.044 53.050 0.121 0.000 0.961 193 N CB 0.978 39.494 38.487 0.049 0.000 1.067 193 N HN 0.484 nan 8.380 nan 0.000 0.468 194 L N 6.035 127.291 121.223 0.055 0.000 2.042 194 L HA -0.100 4.245 4.340 0.008 0.000 0.210 194 L C 2.314 179.121 176.870 -0.105 0.000 1.076 194 L CA 1.644 56.380 54.840 -0.174 0.000 0.749 194 L CB -0.300 41.480 42.059 -0.465 0.000 0.893 194 L HN 0.590 nan 8.230 nan 0.000 0.432 195 R N -0.501 119.981 120.500 -0.030 0.000 2.081 195 R HA -0.146 4.199 4.340 0.008 0.000 0.235 195 R C 2.112 178.392 176.300 -0.034 0.000 1.131 195 R CA 1.710 57.800 56.100 -0.016 0.000 0.960 195 R CB -0.373 29.940 30.300 0.023 0.000 0.856 195 R HN 0.560 nan 8.270 nan 0.000 0.436 196 E N 0.847 121.030 120.200 -0.029 0.000 2.017 196 E HA -0.171 4.184 4.350 0.008 0.000 0.193 196 E C 2.192 178.732 176.600 -0.100 0.000 0.997 196 E CA 1.022 57.396 56.400 -0.042 0.000 0.804 196 E CB -0.187 29.499 29.700 -0.023 0.000 0.757 196 E HN 0.227 nan 8.360 nan 0.000 0.448 197 L N 0.791 121.936 121.223 -0.130 0.000 2.021 197 L HA -0.280 4.065 4.340 0.008 0.000 0.215 197 L C 2.637 179.359 176.870 -0.246 0.000 1.074 197 L CA 1.234 55.954 54.840 -0.199 0.000 0.760 197 L CB -0.584 41.344 42.059 -0.217 0.000 0.889 197 L HN 0.189 nan 8.230 nan 0.000 0.433 198 A N -0.481 122.168 122.820 -0.286 0.000 1.940 198 A HA -0.260 4.065 4.320 0.008 0.000 0.219 198 A C 1.947 179.129 177.584 -0.670 0.000 1.176 198 A CA 2.085 53.789 52.037 -0.555 0.000 0.631 198 A CB -0.532 18.178 19.000 -0.484 0.000 0.814 198 A HN 0.384 nan 8.150 nan 0.000 0.446 199 D N -0.039 120.224 120.400 -0.228 0.000 2.097 199 D HA -0.079 4.566 4.640 0.008 0.000 0.195 199 D C 2.309 178.632 176.300 0.039 0.000 0.989 199 D CA 1.627 55.642 54.000 0.024 0.000 0.827 199 D CB -0.460 40.375 40.800 0.059 0.000 0.966 199 D HN 0.401 nan 8.370 nan 0.000 0.456 200 A N 0.519 123.306 122.820 -0.055 0.000 1.940 200 A HA -0.154 4.171 4.320 0.008 0.000 0.219 200 A C 2.544 180.161 177.584 0.055 0.000 1.176 200 A CA 1.366 53.383 52.037 -0.034 0.000 0.631 200 A CB -0.690 18.225 19.000 -0.141 0.000 0.814 200 A HN 0.169 nan 8.150 nan 0.000 0.446 201 V N -1.144 118.734 119.914 -0.061 0.000 2.379 201 V HA -0.183 3.941 4.120 0.008 0.000 0.245 201 V C 2.284 178.455 176.094 0.127 0.000 1.044 201 V CA 1.702 63.999 62.300 -0.005 0.000 1.036 201 V CB -0.975 30.787 31.823 -0.102 0.000 0.664 201 V HN 0.529 nan 8.190 nan 0.000 0.453 202 F N -0.941 119.088 119.950 0.131 0.000 2.171 202 F HA -0.157 4.375 4.527 0.008 0.000 0.300 202 F C 2.162 178.044 175.800 0.136 0.000 1.090 202 F CA 0.954 59.020 58.000 0.109 0.000 1.293 202 F CB -1.070 37.983 39.000 0.089 0.000 1.013 202 F HN 0.272 nan 8.300 nan 0.000 0.486 203 W N 0.780 122.186 121.300 0.178 0.000 2.379 203 W HA -0.089 4.576 4.660 0.008 0.000 0.307 203 W C 2.416 178.978 176.519 0.071 0.000 1.200 203 W CA 2.340 59.742 57.345 0.095 0.000 1.297 203 W CB -0.348 29.141 29.460 0.048 0.000 1.140 203 W HN -0.061 nan 8.180 nan 0.000 0.507 204 A N 0.047 123.135 122.820 0.446 0.000 2.019 204 A HA -0.144 4.180 4.320 0.008 0.000 0.219 204 A C 2.009 179.644 177.584 0.085 0.000 1.164 204 A CA 1.508 53.711 52.037 0.276 0.000 0.644 204 A CB -0.877 18.289 19.000 0.277 0.000 0.805 204 A HN 0.436 nan 8.150 nan 0.000 0.449 205 L N -0.988 120.302 121.223 0.112 0.000 2.109 205 L HA -0.101 4.244 4.340 0.008 0.000 0.207 205 L C 2.557 179.463 176.870 0.061 0.000 1.086 205 L CA 1.153 56.048 54.840 0.092 0.000 0.760 205 L CB -0.280 41.867 42.059 0.146 0.000 0.910 205 L HN 0.423 nan 8.230 nan 0.000 0.437 206 E N -0.182 119.999 120.200 -0.031 0.000 2.170 206 E HA -0.021 4.333 4.350 0.008 0.000 0.191 206 E C 0.370 176.825 176.600 -0.241 0.000 0.981 206 E CA 0.410 56.756 56.400 -0.089 0.000 0.830 206 E CB 0.160 29.771 29.700 -0.148 0.000 0.775 206 E HN 0.458 nan 8.360 nan 0.000 0.470 207 N N 1.432 119.830 118.700 -0.503 0.000 3.131 207 N HA 0.037 4.782 4.740 0.008 0.000 0.312 207 N C 0.504 175.755 175.510 -0.431 0.000 1.433 207 N CA 0.047 52.681 53.050 -0.694 0.000 1.141 207 N CB 0.136 37.787 38.487 -1.393 0.000 1.431 207 N HN 0.386 nan 8.380 nan 0.000 0.523 208 H N -0.778 118.171 119.070 -0.203 0.000 2.457 208 H HA 0.024 4.585 4.556 0.008 0.000 0.294 208 H C 0.724 176.002 175.328 -0.083 0.000 1.064 208 H CA 1.001 56.983 56.048 -0.111 0.000 1.330 208 H CB 0.172 29.886 29.762 -0.081 0.000 1.395 208 H HN 0.204 nan 8.280 nan 0.000 0.541 209 D N 1.807 121.983 120.400 -0.374 0.000 2.234 209 D HA 0.029 4.673 4.640 0.008 0.000 0.205 209 D C 1.244 177.479 176.300 -0.108 0.000 0.962 209 D CA 0.728 54.612 54.000 -0.194 0.000 0.855 209 D CB -0.314 40.339 40.800 -0.245 0.000 0.951 209 D HN 0.558 nan 8.370 nan 0.000 0.500 210 A N 2.604 125.349 122.820 -0.126 0.000 2.615 210 A HA -0.004 4.321 4.320 0.008 0.000 0.230 210 A C 0.536 178.144 177.584 0.039 0.000 1.062 210 A CA 0.273 52.304 52.037 -0.010 0.000 0.758 210 A CB 0.152 19.200 19.000 0.080 0.000 0.995 210 A HN 0.251 nan 8.150 nan 0.000 0.511 211 D N 0.633 121.069 120.400 0.060 0.000 2.332 211 D HA 0.167 4.812 4.640 0.008 0.000 0.252 211 D C 0.832 177.165 176.300 0.056 0.000 1.050 211 D CA 0.101 54.126 54.000 0.042 0.000 0.970 211 D CB 0.601 41.417 40.800 0.027 0.000 1.141 211 D HN 0.717 nan 8.370 nan 0.000 0.485 212 E N 1.002 121.218 120.200 0.026 0.000 2.048 212 E HA -0.305 4.050 4.350 0.008 0.000 0.202 212 E C 1.230 177.836 176.600 0.010 0.000 1.021 212 E CA 1.241 57.649 56.400 0.013 0.000 0.825 212 E CB -0.350 29.346 29.700 -0.007 0.000 0.756 212 E HN 0.474 nan 8.360 nan 0.000 0.454 213 E N 0.932 121.138 120.200 0.010 0.000 2.160 213 E HA -0.238 4.116 4.350 0.008 0.000 0.195 213 E C 2.008 178.609 176.600 0.002 0.000 0.991 213 E CA 1.474 57.875 56.400 0.002 0.000 0.810 213 E CB -0.305 29.399 29.700 0.006 0.000 0.742 213 E HN 0.619 nan 8.360 nan 0.000 0.466 214 E N 0.596 120.818 120.200 0.036 0.000 2.152 214 E HA -0.093 4.261 4.350 0.008 0.000 0.192 214 E C 1.497 178.125 176.600 0.048 0.000 0.983 214 E CA 1.209 57.651 56.400 0.069 0.000 0.818 214 E CB 0.164 29.942 29.700 0.130 0.000 0.758 214 E HN 0.079 nan 8.360 nan 0.000 0.467 215 T N 1.414 116.003 114.554 0.059 0.000 2.894 215 T HA -0.075 4.280 4.350 0.008 0.000 0.258 215 T C 1.671 176.233 174.700 -0.230 0.000 1.043 215 T CA 0.702 62.768 62.100 -0.055 0.000 1.141 215 T CB -0.230 68.738 68.868 0.166 0.000 0.873 215 T HN 0.115 nan 8.240 nan 0.000 0.449 216 L N 1.825 122.977 121.223 -0.118 0.000 2.129 216 L HA -0.057 4.288 4.340 0.008 0.000 0.212 216 L C 2.387 179.161 176.870 -0.160 0.000 1.087 216 L CA 1.816 56.584 54.840 -0.120 0.000 0.757 216 L CB -1.062 40.963 42.059 -0.057 0.000 0.896 216 L HN 0.231 nan 8.230 nan 0.000 0.434 217 A N -0.921 121.795 122.820 -0.173 0.000 1.874 217 A HA 0.098 4.423 4.320 0.008 0.000 0.214 217 A C 2.437 179.841 177.584 -0.301 0.000 1.189 217 A CA 1.386 53.318 52.037 -0.175 0.000 0.615 217 A CB -1.032 17.900 19.000 -0.115 0.000 0.830 217 A HN 0.526 nan 8.150 nan 0.000 0.443 218 A N 0.102 122.595 122.820 -0.545 0.000 1.902 218 A HA -0.003 4.322 4.320 0.008 0.000 0.217 218 A C 2.350 179.503 177.584 -0.718 0.000 1.181 218 A CA 2.269 53.767 52.037 -0.899 0.000 0.623 218 A CB -1.264 16.408 19.000 -2.213 0.000 0.818 218 A HN 1.147 nan 8.150 nan 0.000 0.443 219 V N -2.766 116.788 119.914 -0.601 0.000 2.358 219 V HA -0.217 3.908 4.120 0.008 0.000 0.246 219 V C 2.246 178.163 176.094 -0.296 0.000 1.047 219 V CA 2.133 64.199 62.300 -0.389 0.000 1.035 219 V CB -0.938 30.699 31.823 -0.310 0.000 0.658 219 V HN 0.482 nan 8.190 nan 0.000 0.452 220 M N 1.038 120.494 119.600 -0.241 0.000 2.358 220 M HA 0.007 4.492 4.480 0.008 0.000 0.264 220 M C 2.141 178.392 176.300 -0.081 0.000 1.064 220 M CA 1.706 56.938 55.300 -0.113 0.000 1.093 220 M CB -0.706 31.878 32.600 -0.027 0.000 1.401 220 M HN 0.622 nan 8.290 nan 0.000 0.440 221 G N -0.198 108.512 108.800 -0.150 0.000 2.430 221 G HA2 -0.126 3.839 3.960 0.008 0.000 0.216 221 G HA3 -0.126 3.839 3.960 0.008 0.000 0.216 221 G C 1.647 176.489 174.900 -0.097 0.000 1.146 221 G CA 0.231 45.262 45.100 -0.116 0.000 0.793 221 G HN 0.322 nan 8.290 nan 0.000 0.537 222 R N -0.529 119.890 120.500 -0.135 0.000 2.112 222 R HA 0.149 4.494 4.340 0.008 0.000 0.216 222 R C 1.119 177.376 176.300 -0.072 0.000 1.080 222 R CA 0.381 56.426 56.100 -0.092 0.000 0.996 222 R CB 0.041 30.282 30.300 -0.100 0.000 0.902 222 R HN 0.265 nan 8.270 nan 0.000 0.449 223 V N 1.454 121.308 119.914 -0.101 0.000 2.339 223 V HA 0.196 4.321 4.120 0.008 0.000 0.261 223 V C 0.306 176.438 176.094 0.064 0.000 1.058 223 V CA -0.575 61.690 62.300 -0.058 0.000 0.897 223 V CB 1.234 32.947 31.823 -0.184 0.000 1.052 223 V HN 0.092 nan 8.190 nan 0.000 0.480 224 K N 4.876 125.313 120.400 0.062 0.000 2.360 224 K HA 0.276 4.600 4.320 0.008 0.000 0.201 224 K C 0.962 177.628 176.600 0.111 0.000 1.046 224 K CA 0.984 57.313 56.287 0.070 0.000 0.945 224 K CB -0.528 31.986 32.500 0.024 0.000 0.750 224 K HN 1.337 nan 8.250 nan 0.000 0.464 225 G N 0.270 109.185 108.800 0.191 0.000 2.357 225 G HA2 0.000 3.965 3.960 0.008 0.000 0.289 225 G HA3 0.000 3.965 3.960 0.008 0.000 0.289 225 G C -3.126 171.776 174.900 0.005 0.000 1.302 225 G CA -1.222 43.978 45.100 0.167 0.000 0.936 225 G HN -0.205 nan 8.290 nan 0.000 0.513 226 P HA 0.334 nan 4.420 nan 0.000 0.268 226 P C -0.909 175.910 177.300 -0.802 0.000 1.208 226 P CA 0.358 62.909 63.100 -0.915 0.000 0.777 226 P CB 0.697 31.695 31.700 -1.169 0.000 0.875 227 D N 1.932 121.797 120.400 -0.893 0.000 2.346 227 D HA 0.267 4.912 4.640 0.008 0.000 0.255 227 D C -1.054 174.847 176.300 -0.665 0.000 1.276 227 D CA -0.465 53.193 54.000 -0.570 0.000 0.941 227 D CB -0.199 40.440 40.800 -0.268 0.000 1.199 227 D HN -0.017 nan 8.370 nan 0.000 0.537 228 F N 2.855 122.588 119.950 -0.362 0.000 2.459 228 F HA 0.278 4.810 4.527 0.008 0.000 0.346 228 F C -0.738 174.902 175.800 -0.267 0.000 1.128 228 F CA -1.736 55.986 58.000 -0.464 0.000 1.268 228 F CB 0.389 39.121 39.000 -0.446 0.000 1.161 228 F HN 0.209 nan 8.300 nan 0.000 0.583 229 P HA -0.141 nan 4.420 nan 0.000 0.218 229 P C 1.155 178.509 177.300 0.090 0.000 1.149 229 P CA 1.812 64.909 63.100 -0.006 0.000 0.817 229 P CB -0.370 31.363 31.700 0.055 0.000 0.785 230 T N -4.124 110.541 114.554 0.185 0.000 3.160 230 T HA 0.411 4.766 4.350 0.008 0.000 0.257 230 T C 1.162 175.924 174.700 0.104 0.000 1.147 230 T CA 0.538 62.742 62.100 0.174 0.000 1.064 230 T CB -0.562 68.440 68.868 0.223 0.000 0.949 230 T HN 0.302 nan 8.240 nan 0.000 0.526 231 A N 1.047 123.923 122.820 0.093 0.000 5.053 231 A HA 0.222 4.547 4.320 0.008 0.000 0.297 231 A C 1.535 179.166 177.584 0.079 0.000 2.055 231 A CA 0.932 53.005 52.037 0.061 0.000 0.715 231 A CB -2.005 17.014 19.000 0.032 0.000 1.234 231 A HN 2.296 nan 8.150 nan 0.000 0.352 232 G N -2.023 106.799 108.800 0.036 0.000 2.645 232 G HA2 0.227 4.192 3.960 0.008 0.000 0.246 232 G HA3 0.227 4.192 3.960 0.008 0.000 0.246 232 G C -0.269 174.646 174.900 0.026 0.000 1.322 232 G CA 0.429 45.538 45.100 0.016 0.000 0.898 232 G HN 2.093 nan 8.290 nan 0.000 0.573 233 L N -0.909 120.319 121.223 0.009 0.000 2.422 233 L HA 0.711 5.056 4.340 0.008 0.000 0.264 233 L C -0.185 176.690 176.870 0.008 0.000 0.984 233 L CA -0.873 53.971 54.840 0.006 0.000 0.819 233 L CB 2.250 44.298 42.059 -0.019 0.000 1.330 233 L HN 0.545 nan 8.230 nan 0.000 0.410 234 I N 2.383 122.965 120.570 0.020 0.000 2.339 234 I HA 0.337 4.511 4.170 0.008 0.000 0.290 234 I C -0.505 175.601 176.117 -0.018 0.000 0.994 234 I CA -0.651 60.661 61.300 0.019 0.000 1.191 234 I CB 1.830 39.853 38.000 0.038 0.000 1.343 234 I HN 0.196 nan 8.210 nan 0.000 0.458 235 V N 6.118 126.010 119.914 -0.037 0.000 2.333 235 V HA 0.881 5.006 4.120 0.008 0.000 0.274 235 V C 0.572 176.643 176.094 -0.039 0.000 1.028 235 V CA -0.298 61.972 62.300 -0.050 0.000 0.851 235 V CB 0.062 31.834 31.823 -0.085 0.000 1.000 235 V HN 1.082 nan 8.190 nan 0.000 0.456 236 G N 4.337 113.117 108.800 -0.033 0.000 2.462 236 G HA2 0.091 4.055 3.960 0.008 0.000 0.685 236 G HA3 0.091 4.055 3.960 0.008 0.000 0.685 236 G C 0.096 174.976 174.900 -0.033 0.000 1.295 236 G CA -0.047 45.035 45.100 -0.030 0.000 0.941 236 G HN 1.151 nan 8.290 nan 0.000 0.554 237 S N -1.483 114.197 115.700 -0.034 0.000 2.653 237 S HA 0.171 4.646 4.470 0.008 0.000 0.259 237 S C 1.653 176.223 174.600 -0.050 0.000 1.076 237 S CA 1.052 59.227 58.200 -0.042 0.000 1.051 237 S CB 0.375 63.557 63.200 -0.030 0.000 0.994 237 S HN 0.909 nan 8.310 nan 0.000 0.552 238 Q N 2.203 121.981 119.800 -0.037 0.000 2.002 238 Q HA -0.124 4.221 4.340 0.008 0.000 0.204 238 Q C 2.168 178.140 176.000 -0.046 0.000 0.988 238 Q CA 2.258 58.041 55.803 -0.034 0.000 0.843 238 Q CB -1.060 27.665 28.738 -0.022 0.000 0.908 238 Q HN 0.605 nan 8.270 nan 0.000 0.420 239 G N -0.120 108.656 108.800 -0.041 0.000 2.513 239 G HA2 -0.328 3.637 3.960 0.008 0.000 0.219 239 G HA3 -0.328 3.637 3.960 0.008 0.000 0.219 239 G C 1.405 176.247 174.900 -0.097 0.000 1.160 239 G CA 1.563 46.639 45.100 -0.039 0.000 0.767 239 G HN 0.440 nan 8.290 nan 0.000 0.571 240 T N 1.647 116.104 114.554 -0.161 0.000 2.614 240 T HA -0.009 4.346 4.350 0.008 0.000 0.263 240 T C 2.850 177.288 174.700 -0.437 0.000 1.055 240 T CA 1.974 63.851 62.100 -0.372 0.000 1.162 240 T CB -0.643 68.015 68.868 -0.350 0.000 0.863 240 T HN 0.408 nan 8.240 nan 0.000 0.414 241 A N 1.958 124.648 122.820 -0.216 0.000 1.917 241 A HA -0.217 4.107 4.320 0.008 0.000 0.219 241 A C 2.100 179.660 177.584 -0.041 0.000 1.182 241 A CA 2.123 54.107 52.037 -0.088 0.000 0.633 241 A CB -0.887 18.095 19.000 -0.031 0.000 0.819 241 A HN 0.400 nan 8.150 nan 0.000 0.448 242 D N -0.065 120.306 120.400 -0.049 0.000 2.104 242 D HA -0.090 4.554 4.640 0.008 0.000 0.194 242 D C 2.264 178.571 176.300 0.011 0.000 0.994 242 D CA 1.702 55.696 54.000 -0.011 0.000 0.830 242 D CB -0.488 40.305 40.800 -0.012 0.000 0.959 242 D HN 0.440 nan 8.370 nan 0.000 0.452 243 A N 0.180 122.987 122.820 -0.022 0.000 1.877 243 A HA -0.202 4.123 4.320 0.008 0.000 0.216 243 A C 1.997 179.686 177.584 0.175 0.000 1.186 243 A CA 1.082 53.146 52.037 0.046 0.000 0.620 243 A CB -0.991 18.013 19.000 0.006 0.000 0.822 243 A HN 0.214 nan 8.150 nan 0.000 0.443 244 Y N 0.673 120.991 120.300 0.031 0.000 2.352 244 Y HA -0.112 4.443 4.550 0.008 0.000 0.292 244 Y C 2.298 178.196 175.900 -0.004 0.000 1.136 244 Y CA 1.300 59.404 58.100 0.006 0.000 1.227 244 Y CB -0.242 38.211 38.460 -0.012 0.000 0.991 244 Y HN 0.622 nan 8.280 nan 0.000 0.545 245 K N -1.410 119.083 120.400 0.155 0.000 2.367 245 K HA 0.123 4.448 4.320 0.008 0.000 0.195 245 K C 1.287 177.923 176.600 0.060 0.000 1.060 245 K CA 1.129 57.466 56.287 0.083 0.000 1.022 245 K CB -0.065 32.469 32.500 0.058 0.000 0.894 245 K HN 0.166 nan 8.250 nan 0.000 0.540 246 T N -2.892 111.700 114.554 0.063 0.000 3.043 246 T HA 0.269 4.624 4.350 0.008 0.000 0.272 246 T C 1.338 176.071 174.700 0.056 0.000 0.990 246 T CA 0.515 62.644 62.100 0.048 0.000 0.897 246 T CB 0.563 69.452 68.868 0.034 0.000 1.111 246 T HN 0.386 nan 8.240 nan 0.000 0.529 247 G N 1.554 110.402 108.800 0.080 0.000 2.189 247 G HA2 -0.242 3.723 3.960 0.008 0.000 0.267 247 G HA3 -0.242 3.723 3.960 0.008 0.000 0.267 247 G C 0.070 175.017 174.900 0.077 0.000 0.975 247 G CA 0.310 45.462 45.100 0.087 0.000 0.644 247 G HN 0.749 nan 8.290 nan 0.000 0.537 248 R N -0.718 119.819 120.500 0.062 0.000 2.651 248 R HA 0.634 4.979 4.340 0.008 0.000 0.278 248 R C -0.185 176.138 176.300 0.037 0.000 1.010 248 R CA -0.019 56.109 56.100 0.046 0.000 0.896 248 R CB 2.090 32.407 30.300 0.029 0.000 1.211 248 R HN 0.941 nan 8.270 nan 0.000 0.456 249 G N -0.032 108.789 108.800 0.035 0.000 2.442 249 G HA2 0.181 4.146 3.960 0.008 0.000 0.296 249 G HA3 0.181 4.146 3.960 0.008 0.000 0.296 249 G C -1.720 173.203 174.900 0.038 0.000 1.564 249 G CA -0.442 44.672 45.100 0.024 0.000 0.828 249 G HN 0.322 nan 8.290 nan 0.000 0.571 250 S N 0.626 116.342 115.700 0.026 0.000 2.448 250 S HA 0.621 5.096 4.470 0.008 0.000 0.320 250 S C 0.241 174.873 174.600 0.053 0.000 1.071 250 S CA -0.722 57.501 58.200 0.038 0.000 1.113 250 S CB -0.102 63.105 63.200 0.013 0.000 0.972 250 S HN 0.446 nan 8.310 nan 0.000 0.465 251 I N 5.095 125.736 120.570 0.119 0.000 2.331 251 I HA 0.381 4.556 4.170 0.008 0.000 0.292 251 I C 0.714 176.888 176.117 0.095 0.000 0.998 251 I CA -0.608 60.761 61.300 0.114 0.000 1.267 251 I CB 1.145 39.251 38.000 0.177 0.000 1.386 251 I HN 0.441 nan 8.210 nan 0.000 0.476 252 R N 7.435 127.955 120.500 0.034 0.000 2.210 252 R HA 0.444 4.789 4.340 0.008 0.000 0.338 252 R C -0.737 175.552 176.300 -0.019 0.000 1.062 252 R CA -0.326 55.772 56.100 -0.003 0.000 0.902 252 R CB 0.614 30.892 30.300 -0.036 0.000 1.050 252 R HN 0.604 nan 8.270 nan 0.000 0.461 253 M N 3.496 123.074 119.600 -0.036 0.000 2.363 253 M HA 0.418 4.903 4.480 0.008 0.000 0.343 253 M C -0.061 176.172 176.300 -0.110 0.000 1.165 253 M CA -0.400 54.852 55.300 -0.080 0.000 1.046 253 M CB 2.049 34.555 32.600 -0.157 0.000 1.648 253 M HN 0.342 nan 8.290 nan 0.000 0.452 254 R N 0.443 120.874 120.500 -0.115 0.000 2.621 254 R HA 0.577 4.922 4.340 0.008 0.000 0.284 254 R C -0.281 175.972 176.300 -0.078 0.000 0.998 254 R CA -0.410 55.605 56.100 -0.142 0.000 0.895 254 R CB 2.125 32.280 30.300 -0.242 0.000 1.195 254 R HN 0.941 nan 8.270 nan 0.000 0.450 255 G N 1.085 109.861 108.800 -0.040 0.000 2.683 255 G HA2 0.287 4.252 3.960 0.008 0.000 0.260 255 G HA3 0.287 4.252 3.960 0.008 0.000 0.260 255 G C -0.846 174.067 174.900 0.021 0.000 1.238 255 G CA -0.355 44.722 45.100 -0.037 0.000 0.934 255 G HN 0.333 nan 8.290 nan 0.000 0.534 256 V N 0.335 120.250 119.914 0.001 0.000 2.349 256 V HA 0.389 4.513 4.120 0.008 0.000 0.284 256 V C -0.191 175.916 176.094 0.022 0.000 1.014 256 V CA -0.638 61.677 62.300 0.024 0.000 0.826 256 V CB 1.159 32.986 31.823 0.006 0.000 1.009 256 V HN 0.560 nan 8.190 nan 0.000 0.431 257 V N 4.859 124.802 119.914 0.049 0.000 2.435 257 V HA 0.751 4.876 4.120 0.008 0.000 0.290 257 V C -0.388 175.718 176.094 0.020 0.000 1.030 257 V CA -0.213 62.103 62.300 0.027 0.000 0.881 257 V CB 1.957 33.791 31.823 0.019 0.000 0.983 257 V HN 0.938 nan 8.190 nan 0.000 0.445 258 E N 4.310 124.515 120.200 0.009 0.000 2.212 258 E HA 0.615 4.969 4.350 0.008 0.000 0.270 258 E C -1.331 175.269 176.600 0.001 0.000 0.956 258 E CA -0.479 55.925 56.400 0.006 0.000 0.825 258 E CB 2.153 31.855 29.700 0.004 0.000 1.167 258 E HN 0.561 nan 8.360 nan 0.000 0.400 259 V N 3.482 123.396 119.914 0.000 0.000 2.370 259 V HA 0.446 4.571 4.120 0.008 0.000 0.283 259 V C -0.083 176.009 176.094 -0.003 0.000 1.023 259 V CA -0.553 61.745 62.300 -0.004 0.000 0.857 259 V CB 1.228 33.048 31.823 -0.005 0.000 0.985 259 V HN 0.644 nan 8.190 nan 0.000 0.443 260 E N 2.231 122.429 120.200 -0.004 0.000 2.312 260 E HA 0.387 4.742 4.350 0.008 0.000 0.267 260 E C -0.850 175.747 176.600 -0.004 0.000 0.894 260 E CA -0.784 55.614 56.400 -0.003 0.000 0.773 260 E CB 2.574 32.272 29.700 -0.003 0.000 1.241 260 E HN 0.681 nan 8.360 nan 0.000 0.432 261 E N 2.979 123.177 120.200 -0.004 0.000 2.152 261 E HA 0.031 4.385 4.350 0.008 0.000 0.285 261 E C -0.945 175.653 176.600 -0.004 0.000 1.043 261 E CA -0.450 55.947 56.400 -0.004 0.000 0.839 261 E CB 0.540 30.238 29.700 -0.003 0.000 1.069 261 E HN 0.428 nan 8.360 nan 0.000 0.399 262 D N 1.985 122.382 120.400 -0.005 0.000 2.451 262 D HA -0.034 4.611 4.640 0.008 0.000 0.259 262 D C 0.782 177.079 176.300 -0.005 0.000 1.201 262 D CA -0.449 53.547 54.000 -0.005 0.000 1.028 262 D CB 0.544 41.339 40.800 -0.007 0.000 1.095 262 D HN 0.258 nan 8.370 nan 0.000 0.539 263 S N -1.448 114.249 115.700 -0.005 0.000 2.660 263 S HA -0.041 4.434 4.470 0.008 0.000 0.228 263 S C 1.469 176.066 174.600 -0.005 0.000 0.966 263 S CA -0.054 58.143 58.200 -0.005 0.000 0.940 263 S CB -0.432 62.765 63.200 -0.005 0.000 0.773 263 S HN 0.432 nan 8.310 nan 0.000 0.535 264 R N 1.031 121.528 120.500 -0.006 0.000 2.090 264 R HA 0.064 4.408 4.340 0.008 0.000 0.228 264 R C 1.210 177.506 176.300 -0.006 0.000 1.110 264 R CA 0.956 57.052 56.100 -0.007 0.000 0.973 264 R CB -0.320 29.976 30.300 -0.008 0.000 0.869 264 R HN 0.496 nan 8.270 nan 0.000 0.440 265 G N 1.106 109.903 108.800 -0.005 0.000 2.922 265 G HA2 0.224 4.189 3.960 0.008 0.000 0.335 265 G HA3 0.224 4.189 3.960 0.008 0.000 0.335 265 G C -0.193 174.704 174.900 -0.006 0.000 1.016 265 G CA -0.529 44.568 45.100 -0.005 0.000 1.306 265 G HN -0.003 nan 8.290 nan 0.000 0.465 266 R N 0.599 121.095 120.500 -0.007 0.000 3.149 266 R HA 0.558 4.903 4.340 0.008 0.000 0.213 266 R C 0.063 176.359 176.300 -0.008 0.000 1.639 266 R CA -0.517 55.578 56.100 -0.007 0.000 0.930 266 R CB -0.339 29.956 30.300 -0.009 0.000 2.313 266 R HN 0.300 nan 8.270 nan 0.000 0.533 267 T N 0.547 115.096 114.554 -0.009 0.000 2.837 267 T HA 0.451 4.806 4.350 0.008 0.000 0.285 267 T C -0.239 174.454 174.700 -0.012 0.000 0.984 267 T CA -0.245 61.849 62.100 -0.010 0.000 1.049 267 T CB 1.239 70.101 68.868 -0.011 0.000 0.947 267 T HN 0.213 nan 8.240 nan 0.000 0.472 268 S N 1.888 117.581 115.700 -0.011 0.000 2.547 268 S HA 0.568 5.043 4.470 0.008 0.000 0.281 268 S C -0.731 173.862 174.600 -0.011 0.000 1.118 268 S CA -0.734 57.459 58.200 -0.011 0.000 0.947 268 S CB 0.846 64.041 63.200 -0.009 0.000 1.053 268 S HN 0.494 nan 8.310 nan 0.000 0.482 269 L N 2.828 124.043 121.223 -0.012 0.000 2.312 269 L HA 0.640 4.985 4.340 0.008 0.000 0.281 269 L C -0.860 176.009 176.870 -0.002 0.000 1.070 269 L CA -0.714 54.120 54.840 -0.011 0.000 0.805 269 L CB 1.420 43.468 42.059 -0.018 0.000 1.174 269 L HN 0.313 nan 8.230 nan 0.000 0.434 270 V N 4.485 124.400 119.914 0.000 0.000 2.380 270 V HA 0.259 4.384 4.120 0.008 0.000 0.286 270 V C -0.158 175.938 176.094 0.003 0.000 1.015 270 V CA -0.544 61.758 62.300 0.003 0.000 0.834 270 V CB 1.676 33.498 31.823 -0.001 0.000 1.009 270 V HN 0.577 nan 8.190 nan 0.000 0.428 271 I N 4.110 124.686 120.570 0.010 0.000 2.322 271 I HA 0.392 4.567 4.170 0.008 0.000 0.292 271 I C 1.203 177.293 176.117 -0.045 0.000 1.060 271 I CA 0.811 62.107 61.300 -0.008 0.000 1.309 271 I CB 1.471 39.479 38.000 0.013 0.000 1.415 271 I HN 0.680 nan 8.210 nan 0.000 0.492 272 T N 1.929 116.457 114.554 -0.044 0.000 3.022 272 T HA 0.399 4.754 4.350 0.008 0.000 0.250 272 T C 0.415 175.075 174.700 -0.066 0.000 1.060 272 T CA 0.056 62.127 62.100 -0.048 0.000 1.013 272 T CB -0.247 68.608 68.868 -0.022 0.000 0.982 272 T HN 0.705 nan 8.240 nan 0.000 0.508 273 E N 0.101 120.250 120.200 -0.085 0.000 2.343 273 E HA 0.664 5.019 4.350 0.008 0.000 0.278 273 E C -1.627 174.883 176.600 -0.150 0.000 0.910 273 E CA -0.724 55.623 56.400 -0.089 0.000 0.757 273 E CB 2.577 32.254 29.700 -0.038 0.000 1.218 273 E HN 0.147 nan 8.360 nan 0.000 0.435 274 L N 2.150 123.271 121.223 -0.169 0.000 2.301 274 L HA 0.610 4.955 4.340 0.008 0.000 0.264 274 L C -2.364 174.425 176.870 -0.134 0.000 1.016 274 L CA -2.314 52.385 54.840 -0.234 0.000 0.821 274 L CB 1.884 43.729 42.059 -0.357 0.000 1.346 274 L HN 0.289 nan 8.230 nan 0.000 0.429 275 P HA -0.006 nan 4.420 nan 0.000 0.272 275 P C -1.039 176.192 177.300 -0.116 0.000 1.230 275 P CA -0.222 62.787 63.100 -0.152 0.000 0.788 275 P CB 0.238 31.852 31.700 -0.144 0.000 0.949 276 Y N 2.144 122.192 120.300 -0.419 0.000 2.811 276 Y HA -0.144 4.410 4.550 0.008 0.000 0.334 276 Y C 1.430 177.262 175.900 -0.113 0.000 1.247 276 Y CA 1.067 58.968 58.100 -0.331 0.000 1.526 276 Y CB -0.414 37.582 38.460 -0.773 0.000 1.284 276 Y HN 0.559 nan 8.280 nan 0.000 0.586 277 Q N 0.681 120.212 119.800 -0.449 0.000 2.362 277 Q HA -0.197 4.148 4.340 0.008 0.000 0.220 277 Q C -0.564 175.355 176.000 -0.135 0.000 0.713 277 Q CA 0.782 56.360 55.803 -0.375 0.000 1.345 277 Q CB -1.931 26.523 28.738 -0.473 0.000 1.570 277 Q HN 0.377 nan 8.270 nan 0.000 0.701 278 V N 2.326 122.198 119.914 -0.071 0.000 2.455 278 V HA 0.109 4.234 4.120 0.008 0.000 0.273 278 V C 0.690 176.815 176.094 0.052 0.000 1.045 278 V CA -0.366 61.924 62.300 -0.016 0.000 0.976 278 V CB 1.229 33.016 31.823 -0.061 0.000 0.993 278 V HN 0.213 nan 8.190 nan 0.000 0.475 279 N N 4.135 122.868 118.700 0.056 0.000 2.438 279 N HA 0.029 4.773 4.740 0.008 0.000 0.267 279 N C 1.276 176.896 175.510 0.183 0.000 1.222 279 N CA 0.355 53.441 53.050 0.061 0.000 0.930 279 N CB 0.323 38.834 38.487 0.040 0.000 1.083 279 N HN 0.733 nan 8.380 nan 0.000 0.476 280 H N 2.277 121.331 119.070 -0.027 0.000 2.319 280 H HA -0.164 4.397 4.556 0.008 0.000 0.297 280 H C 0.505 175.890 175.328 0.095 0.000 1.097 280 H CA 1.283 57.344 56.048 0.023 0.000 1.285 280 H CB 0.462 30.188 29.762 -0.059 0.000 1.368 280 H HN 0.592 nan 8.280 nan 0.000 0.495 281 D N 0.339 120.836 120.400 0.161 0.000 2.084 281 D HA -0.122 4.523 4.640 0.008 0.000 0.194 281 D C 1.946 178.298 176.300 0.087 0.000 0.990 281 D CA 0.836 54.891 54.000 0.092 0.000 0.826 281 D CB -0.458 40.364 40.800 0.037 0.000 0.971 281 D HN 0.302 nan 8.370 nan 0.000 0.453 282 N N 0.205 118.961 118.700 0.093 0.000 2.149 282 N HA -0.153 4.592 4.740 0.008 0.000 0.188 282 N C 1.579 177.152 175.510 0.106 0.000 1.019 282 N CA 0.368 53.466 53.050 0.079 0.000 0.857 282 N CB -0.550 37.982 38.487 0.075 0.000 0.997 282 N HN 0.188 nan 8.380 nan 0.000 0.426 283 F N 1.508 121.468 119.950 0.016 0.000 2.051 283 F HA -0.048 4.484 4.527 0.008 0.000 0.296 283 F C 2.088 177.887 175.800 -0.001 0.000 1.122 283 F CA 1.134 59.139 58.000 0.008 0.000 1.201 283 F CB -0.626 38.376 39.000 0.003 0.000 0.978 283 F HN -0.085 nan 8.300 nan 0.000 0.472 284 I N -0.188 120.306 120.570 -0.126 0.000 2.194 284 I HA -0.368 3.807 4.170 0.008 0.000 0.246 284 I C 2.354 178.353 176.117 -0.197 0.000 1.093 284 I CA 1.915 63.078 61.300 -0.227 0.000 1.355 284 I CB -0.816 37.164 38.000 -0.034 0.000 1.046 284 I HN 0.233 nan 8.210 nan 0.000 0.413 285 T N -0.111 114.381 114.554 -0.103 0.000 2.746 285 T HA -0.184 4.171 4.350 0.008 0.000 0.267 285 T C 2.104 176.742 174.700 -0.104 0.000 1.039 285 T CA 1.858 63.911 62.100 -0.078 0.000 1.142 285 T CB -0.262 68.587 68.868 -0.032 0.000 0.866 285 T HN 0.586 nan 8.240 nan 0.000 0.444 286 S N 0.985 116.612 115.700 -0.122 0.000 2.399 286 S HA -0.053 4.421 4.470 0.008 0.000 0.231 286 S C 2.057 176.561 174.600 -0.159 0.000 1.022 286 S CA 0.895 59.029 58.200 -0.111 0.000 0.983 286 S CB -0.721 62.435 63.200 -0.074 0.000 0.803 286 S HN 0.517 nan 8.310 nan 0.000 0.480 287 I N 1.979 122.388 120.570 -0.269 0.000 2.202 287 I HA -0.101 4.074 4.170 0.008 0.000 0.242 287 I C 3.103 179.126 176.117 -0.158 0.000 1.091 287 I CA 1.149 62.296 61.300 -0.254 0.000 1.368 287 I CB -0.652 37.122 38.000 -0.378 0.000 1.058 287 I HN 0.446 nan 8.210 nan 0.000 0.410 288 A N 0.325 123.061 122.820 -0.140 0.000 1.902 288 A HA -0.216 4.109 4.320 0.008 0.000 0.217 288 A C 2.195 179.732 177.584 -0.078 0.000 1.181 288 A CA 1.642 53.622 52.037 -0.096 0.000 0.623 288 A CB -0.561 18.391 19.000 -0.080 0.000 0.818 288 A HN 0.444 nan 8.150 nan 0.000 0.443 289 E N -1.071 119.084 120.200 -0.076 0.000 2.106 289 E HA -0.221 4.134 4.350 0.008 0.000 0.192 289 E C 2.214 178.776 176.600 -0.063 0.000 0.984 289 E CA 1.271 57.635 56.400 -0.059 0.000 0.806 289 E CB -0.124 29.547 29.700 -0.048 0.000 0.750 289 E HN 0.700 nan 8.360 nan 0.000 0.458 290 Q N 0.718 120.473 119.800 -0.075 0.000 2.167 290 Q HA -0.113 4.231 4.340 0.008 0.000 0.202 290 Q C 2.024 177.966 176.000 -0.096 0.000 0.970 290 Q CA 0.875 56.627 55.803 -0.084 0.000 0.855 290 Q CB 0.079 28.768 28.738 -0.082 0.000 0.911 290 Q HN 0.063 nan 8.270 nan 0.000 0.438 291 V N 0.994 120.855 119.914 -0.089 0.000 2.244 291 V HA -0.284 3.841 4.120 0.008 0.000 0.244 291 V C 2.449 178.501 176.094 -0.069 0.000 1.042 291 V CA 2.235 64.486 62.300 -0.082 0.000 1.006 291 V CB -0.718 31.060 31.823 -0.075 0.000 0.641 291 V HN 0.533 nan 8.190 nan 0.000 0.446 292 R N 0.247 120.711 120.500 -0.060 0.000 2.139 292 R HA -0.240 4.105 4.340 0.008 0.000 0.243 292 R C 1.613 177.883 176.300 -0.049 0.000 1.145 292 R CA 2.305 58.375 56.100 -0.049 0.000 0.976 292 R CB -0.745 29.530 30.300 -0.043 0.000 0.866 292 R HN 0.418 nan 8.270 nan 0.000 0.449 293 D N -0.166 120.200 120.400 -0.057 0.000 2.350 293 D HA -0.002 4.643 4.640 0.008 0.000 0.216 293 D C 1.204 177.466 176.300 -0.063 0.000 0.968 293 D CA 1.513 55.479 54.000 -0.057 0.000 0.894 293 D CB 0.101 40.863 40.800 -0.064 0.000 0.909 293 D HN 0.640 nan 8.370 nan 0.000 0.520 294 G N 0.919 109.677 108.800 -0.069 0.000 2.176 294 G HA2 -0.380 3.585 3.960 0.008 0.000 0.253 294 G HA3 -0.380 3.585 3.960 0.008 0.000 0.253 294 G C 1.130 175.973 174.900 -0.096 0.000 0.979 294 G CA 0.545 45.604 45.100 -0.069 0.000 0.641 294 G HN 0.400 nan 8.290 nan 0.000 0.530 295 K N -0.311 120.010 120.400 -0.132 0.000 2.504 295 K HA 0.352 4.677 4.320 0.008 0.000 0.195 295 K C 0.868 177.323 176.600 -0.242 0.000 1.036 295 K CA 0.501 56.655 56.287 -0.221 0.000 0.984 295 K CB -0.101 32.220 32.500 -0.299 0.000 0.788 295 K HN 0.416 nan 8.250 nan 0.000 0.488 296 L N 0.970 122.104 121.223 -0.148 0.000 2.625 296 L HA 0.327 4.671 4.340 0.008 0.000 0.255 296 L C -0.495 176.332 176.870 -0.071 0.000 1.493 296 L CA -0.718 54.058 54.840 -0.107 0.000 0.796 296 L CB 1.138 43.140 42.059 -0.095 0.000 1.064 296 L HN 0.028 nan 8.230 nan 0.000 0.516 297 A N -0.330 122.453 122.820 -0.062 0.000 2.366 297 A HA 0.610 4.935 4.320 0.008 0.000 0.250 297 A C 1.404 178.966 177.584 -0.037 0.000 1.099 297 A CA 0.894 52.904 52.037 -0.045 0.000 0.794 297 A CB 0.204 19.181 19.000 -0.038 0.000 1.056 297 A HN 0.894 nan 8.150 nan 0.000 0.499 298 G N -1.227 107.553 108.800 -0.032 0.000 2.258 298 G HA2 -0.198 3.767 3.960 0.008 0.000 0.233 298 G HA3 -0.198 3.767 3.960 0.008 0.000 0.233 298 G C 0.153 175.034 174.900 -0.031 0.000 1.006 298 G CA 0.249 45.332 45.100 -0.029 0.000 0.620 298 G HN 0.794 nan 8.290 nan 0.000 0.511 299 I N 2.068 122.616 120.570 -0.037 0.000 2.342 299 I HA 0.401 4.575 4.170 0.008 0.000 0.291 299 I C 1.365 177.460 176.117 -0.036 0.000 1.010 299 I CA -0.145 61.131 61.300 -0.039 0.000 1.308 299 I CB 1.734 39.704 38.000 -0.049 0.000 1.400 299 I HN 0.054 nan 8.210 nan 0.000 0.488 300 S N 3.926 119.607 115.700 -0.031 0.000 2.460 300 S HA 0.121 4.595 4.470 0.008 0.000 0.226 300 S C 0.363 174.946 174.600 -0.029 0.000 1.057 300 S CA 0.300 58.484 58.200 -0.028 0.000 0.948 300 S CB 0.010 63.197 63.200 -0.023 0.000 0.822 300 S HN 0.755 nan 8.310 nan 0.000 0.512 301 N N -0.537 118.145 118.700 -0.030 0.000 2.815 301 N HA 0.401 5.145 4.740 0.008 0.000 0.253 301 N C -2.201 173.289 175.510 -0.033 0.000 1.202 301 N CA -0.423 52.609 53.050 -0.030 0.000 0.925 301 N CB 0.903 39.376 38.487 -0.024 0.000 1.622 301 N HN -0.029 nan 8.380 nan 0.000 0.497 302 I N 0.752 121.300 120.570 -0.036 0.000 2.530 302 I HA 0.549 4.724 4.170 0.008 0.000 0.297 302 I C -0.351 175.750 176.117 -0.026 0.000 1.011 302 I CA -0.633 60.645 61.300 -0.037 0.000 1.107 302 I CB 2.063 40.027 38.000 -0.059 0.000 1.285 302 I HN 0.459 nan 8.210 nan 0.000 0.436 303 E N 4.290 124.480 120.200 -0.016 0.000 2.354 303 E HA 0.186 4.541 4.350 0.008 0.000 0.283 303 E C -2.024 174.575 176.600 -0.002 0.000 0.938 303 E CA -0.676 55.718 56.400 -0.010 0.000 0.777 303 E CB 2.279 31.974 29.700 -0.010 0.000 1.222 303 E HN 0.554 nan 8.360 nan 0.000 0.423 304 D N 3.159 123.559 120.400 0.000 0.000 2.313 304 D HA 0.155 4.800 4.640 0.008 0.000 0.239 304 D C -0.376 175.926 176.300 0.002 0.000 1.142 304 D CA 0.037 54.040 54.000 0.005 0.000 0.847 304 D CB 1.308 42.115 40.800 0.011 0.000 1.082 304 D HN 0.469 nan 8.370 nan 0.000 0.480 305 Q N 1.634 121.434 119.800 0.000 0.000 2.157 305 Q HA 0.179 4.524 4.340 0.008 0.000 0.229 305 Q C 0.185 176.184 176.000 -0.000 0.000 0.827 305 Q CA -0.426 55.377 55.803 -0.001 0.000 1.055 305 Q CB 0.779 29.516 28.738 -0.002 0.000 1.157 305 Q HN 0.317 nan 8.270 nan 0.000 0.482 306 S N 1.305 117.005 115.700 0.001 0.000 2.587 306 S HA 0.357 4.832 4.470 0.008 0.000 0.260 306 S C 0.292 174.895 174.600 0.005 0.000 1.353 306 S CA -0.037 58.164 58.200 0.002 0.000 0.995 306 S CB 0.889 64.095 63.200 0.009 0.000 0.912 306 S HN 0.465 nan 8.310 nan 0.000 0.568 307 S N -0.652 115.052 115.700 0.008 0.000 2.712 307 S HA 0.191 4.666 4.470 0.008 0.000 0.279 307 S C -0.489 174.120 174.600 0.014 0.000 1.025 307 S CA -0.754 57.451 58.200 0.009 0.000 0.861 307 S CB 0.102 63.306 63.200 0.008 0.000 1.091 307 S HN 0.442 nan 8.310 nan 0.000 0.457 308 D N 0.660 121.070 120.400 0.018 0.000 2.221 308 D HA -0.010 4.635 4.640 0.008 0.000 0.204 308 D C 1.910 178.224 176.300 0.023 0.000 0.982 308 D CA 1.446 55.461 54.000 0.025 0.000 0.857 308 D CB 0.015 40.833 40.800 0.029 0.000 0.934 308 D HN 0.502 nan 8.370 nan 0.000 0.475 309 R N 0.032 120.542 120.500 0.017 0.000 2.055 309 R HA -0.068 4.277 4.340 0.008 0.000 0.226 309 R C 2.100 178.408 176.300 0.013 0.000 1.135 309 R CA 1.306 57.415 56.100 0.015 0.000 0.959 309 R CB -0.012 30.294 30.300 0.011 0.000 0.854 309 R HN 0.245 nan 8.270 nan 0.000 0.431 310 V N -1.928 117.993 119.914 0.011 0.000 3.235 310 V HA 0.334 4.459 4.120 0.008 0.000 0.259 310 V C 1.000 177.099 176.094 0.009 0.000 1.133 310 V CA 0.840 63.145 62.300 0.008 0.000 1.128 310 V CB -0.314 31.512 31.823 0.004 0.000 0.757 310 V HN 0.622 nan 8.190 nan 0.000 0.469 311 G N 0.818 109.627 108.800 0.014 0.000 2.553 311 G HA2 -0.239 3.725 3.960 0.008 0.000 0.242 311 G HA3 -0.239 3.725 3.960 0.008 0.000 0.242 311 G C -0.569 174.337 174.900 0.009 0.000 1.277 311 G CA 0.042 45.153 45.100 0.019 0.000 0.910 311 G HN 1.116 nan 8.290 nan 0.000 0.576 312 L N 1.294 122.517 121.223 0.001 0.000 2.453 312 L HA 0.693 5.038 4.340 0.008 0.000 0.272 312 L C 0.813 177.656 176.870 -0.045 0.000 1.182 312 L CA 1.118 55.934 54.840 -0.040 0.000 0.858 312 L CB 0.676 42.669 42.059 -0.110 0.000 1.120 312 L HN 0.998 nan 8.230 nan 0.000 0.474 313 R N 5.929 126.403 120.500 -0.044 0.000 3.130 313 R HA 0.381 4.726 4.340 0.008 0.000 0.261 313 R C -2.011 174.279 176.300 -0.017 0.000 1.683 313 R CA -0.390 55.694 56.100 -0.027 0.000 1.095 313 R CB 0.161 30.453 30.300 -0.013 0.000 1.421 313 R HN 0.706 nan 8.270 nan 0.000 0.454 314 I N 4.647 125.210 120.570 -0.011 0.000 2.307 314 I HA 0.267 4.442 4.170 0.008 0.000 0.289 314 I C -0.083 176.047 176.117 0.022 0.000 1.021 314 I CA -1.110 60.202 61.300 0.021 0.000 1.224 314 I CB 1.862 39.909 38.000 0.078 0.000 1.376 314 I HN 0.232 nan 8.210 nan 0.000 0.470 315 V N 7.929 127.848 119.914 0.009 0.000 2.406 315 V HA 0.352 4.476 4.120 0.008 0.000 0.272 315 V C 0.250 176.343 176.094 -0.002 0.000 1.043 315 V CA -0.311 61.990 62.300 0.003 0.000 0.915 315 V CB 1.176 32.998 31.823 -0.003 0.000 0.988 315 V HN 0.472 nan 8.190 nan 0.000 0.466 316 I N 4.240 124.808 120.570 -0.003 0.000 2.354 316 I HA 0.384 4.558 4.170 0.008 0.000 0.286 316 I C 0.298 176.404 176.117 -0.018 0.000 1.007 316 I CA -0.287 61.004 61.300 -0.015 0.000 1.167 316 I CB 1.420 39.411 38.000 -0.015 0.000 1.320 316 I HN 0.630 nan 8.210 nan 0.000 0.458 317 E N 7.941 128.129 120.200 -0.020 0.000 2.152 317 E HA 0.313 4.668 4.350 0.008 0.000 0.285 317 E C -0.595 175.992 176.600 -0.023 0.000 1.043 317 E CA -0.593 55.796 56.400 -0.019 0.000 0.839 317 E CB 1.082 30.771 29.700 -0.018 0.000 1.069 317 E HN 0.625 nan 8.360 nan 0.000 0.399 318 I N 1.854 122.411 120.570 -0.021 0.000 2.428 318 I HA 0.363 4.538 4.170 0.008 0.000 0.296 318 I C 0.011 176.116 176.117 -0.020 0.000 0.985 318 I CA -1.015 60.272 61.300 -0.023 0.000 1.260 318 I CB 1.162 39.148 38.000 -0.024 0.000 1.389 318 I HN 0.225 nan 8.210 nan 0.000 0.484 319 K N 4.787 125.175 120.400 -0.020 0.000 2.440 319 K HA 0.090 4.415 4.320 0.008 0.000 0.270 319 K C 0.660 177.251 176.600 -0.015 0.000 0.980 319 K CA -0.205 56.071 56.287 -0.018 0.000 0.953 319 K CB 0.555 33.044 32.500 -0.019 0.000 0.925 319 K HN 0.659 nan 8.250 nan 0.000 0.497 320 R N 1.120 121.612 120.500 -0.013 0.000 2.193 320 R HA -0.127 4.217 4.340 0.008 0.000 0.229 320 R C 0.605 176.898 176.300 -0.011 0.000 1.110 320 R CA 1.573 57.666 56.100 -0.011 0.000 0.988 320 R CB -0.187 30.107 30.300 -0.010 0.000 0.871 320 R HN 0.659 nan 8.270 nan 0.000 0.458 321 D N -0.341 120.052 120.400 -0.012 0.000 2.587 321 D HA 0.192 4.837 4.640 0.008 0.000 0.233 321 D C -0.362 175.931 176.300 -0.012 0.000 1.213 321 D CA -0.178 53.815 54.000 -0.011 0.000 0.827 321 D CB 0.279 41.073 40.800 -0.011 0.000 1.006 321 D HN 0.119 nan 8.370 nan 0.000 0.490 322 A N -0.120 122.692 122.820 -0.013 0.000 2.374 322 A HA 0.613 4.938 4.320 0.008 0.000 0.317 322 A C -0.641 176.935 177.584 -0.014 0.000 1.094 322 A CA -0.780 51.248 52.037 -0.014 0.000 0.765 322 A CB 1.974 20.964 19.000 -0.018 0.000 1.268 322 A HN 0.061 nan 8.150 nan 0.000 0.438 323 V N 2.470 122.376 119.914 -0.014 0.000 2.383 323 V HA 0.407 4.532 4.120 0.008 0.000 0.275 323 V C 1.493 177.576 176.094 -0.020 0.000 1.036 323 V CA 0.367 62.659 62.300 -0.014 0.000 0.889 323 V CB 0.738 32.556 31.823 -0.010 0.000 0.985 323 V HN 1.226 nan 8.190 nan 0.000 0.459 324 A N 4.781 127.588 122.820 -0.020 0.000 1.892 324 A HA -0.216 4.109 4.320 0.008 0.000 0.218 324 A C 2.173 179.734 177.584 -0.039 0.000 1.188 324 A CA 2.251 54.270 52.037 -0.029 0.000 0.631 324 A CB -0.432 18.554 19.000 -0.023 0.000 0.822 324 A HN 0.850 nan 8.150 nan 0.000 0.447 325 K N -0.496 119.888 120.400 -0.028 0.000 2.074 325 K HA -0.153 4.172 4.320 0.008 0.000 0.209 325 K C 2.013 178.591 176.600 -0.037 0.000 1.048 325 K CA 1.848 58.118 56.287 -0.028 0.000 0.926 325 K CB -0.379 32.117 32.500 -0.008 0.000 0.713 325 K HN 0.462 nan 8.250 nan 0.000 0.444 326 V N -0.483 119.415 119.914 -0.026 0.000 2.427 326 V HA -0.145 3.979 4.120 0.008 0.000 0.248 326 V C 1.912 177.986 176.094 -0.033 0.000 1.051 326 V CA 1.623 63.911 62.300 -0.020 0.000 1.048 326 V CB -0.055 31.764 31.823 -0.006 0.000 0.666 326 V HN 0.118 nan 8.190 nan 0.000 0.456 327 V N 0.736 120.624 119.914 -0.044 0.000 2.295 327 V HA -0.218 3.906 4.120 0.008 0.000 0.246 327 V C 2.576 178.608 176.094 -0.104 0.000 1.049 327 V CA 2.464 64.732 62.300 -0.053 0.000 1.024 327 V CB -0.702 31.093 31.823 -0.048 0.000 0.648 327 V HN 0.514 nan 8.190 nan 0.000 0.447 328 I N 0.880 121.356 120.570 -0.157 0.000 2.091 328 I HA -0.325 3.850 4.170 0.008 0.000 0.239 328 I C 2.325 178.144 176.117 -0.496 0.000 1.061 328 I CA 2.428 63.529 61.300 -0.331 0.000 1.317 328 I CB -0.904 36.909 38.000 -0.312 0.000 1.031 328 I HN 0.378 nan 8.210 nan 0.000 0.401 329 N N 1.180 119.706 118.700 -0.289 0.000 2.205 329 N HA -0.177 4.567 4.740 0.008 0.000 0.186 329 N C 1.503 176.980 175.510 -0.055 0.000 1.015 329 N CA 1.185 54.161 53.050 -0.123 0.000 0.862 329 N CB -0.235 38.258 38.487 0.011 0.000 0.986 329 N HN 0.332 nan 8.380 nan 0.000 0.429 330 N N 0.252 118.931 118.700 -0.035 0.000 2.244 330 N HA -0.021 4.723 4.740 0.008 0.000 0.183 330 N C 1.540 177.109 175.510 0.098 0.000 1.016 330 N CA 0.503 53.601 53.050 0.079 0.000 0.866 330 N CB -0.115 38.448 38.487 0.127 0.000 0.980 330 N HN 0.298 nan 8.380 nan 0.000 0.430 331 L N -0.200 121.012 121.223 -0.018 0.000 2.005 331 L HA -0.158 4.186 4.340 0.008 0.000 0.207 331 L C 2.013 178.941 176.870 0.097 0.000 1.072 331 L CA 1.039 55.890 54.840 0.017 0.000 0.744 331 L CB -0.569 41.452 42.059 -0.064 0.000 0.895 331 L HN 0.086 nan 8.230 nan 0.000 0.433 332 Y N 0.464 120.782 120.300 0.030 0.000 2.193 332 Y HA -0.339 4.216 4.550 0.008 0.000 0.285 332 Y C 2.606 178.475 175.900 -0.053 0.000 1.166 332 Y CA 1.543 59.643 58.100 -0.000 0.000 1.181 332 Y CB -0.822 37.630 38.460 -0.014 0.000 0.976 332 Y HN 0.190 nan 8.280 nan 0.000 0.520 333 K N -0.430 119.981 120.400 0.017 0.000 1.991 333 K HA -0.131 4.194 4.320 0.008 0.000 0.207 333 K C 1.285 177.687 176.600 -0.330 0.000 1.045 333 K CA 1.792 57.928 56.287 -0.251 0.000 0.937 333 K CB -0.267 31.917 32.500 -0.525 0.000 0.720 333 K HN 0.397 nan 8.250 nan 0.000 0.438 334 H N -0.620 118.484 119.070 0.058 0.000 2.539 334 H HA 0.157 4.717 4.556 0.008 0.000 0.269 334 H C 0.009 175.364 175.328 0.045 0.000 0.980 334 H CA 0.572 56.641 56.048 0.036 0.000 1.152 334 H CB 0.494 30.261 29.762 0.007 0.000 1.407 334 H HN 0.277 nan 8.280 nan 0.000 0.564 335 T N -3.244 111.404 114.554 0.156 0.000 2.831 335 T HA 0.197 4.551 4.350 0.008 0.000 0.287 335 T C 0.627 175.459 174.700 0.220 0.000 1.070 335 T CA -0.963 61.252 62.100 0.190 0.000 1.010 335 T CB 1.767 70.769 68.868 0.225 0.000 1.264 335 T HN 0.076 nan 8.240 nan 0.000 0.532 336 Q N -0.101 119.876 119.800 0.295 0.000 2.373 336 Q HA 0.214 4.559 4.340 0.008 0.000 0.206 336 Q C 1.478 177.545 176.000 0.112 0.000 0.942 336 Q CA -0.200 55.710 55.803 0.177 0.000 0.953 336 Q CB -0.220 28.606 28.738 0.148 0.000 1.022 336 Q HN 0.540 nan 8.270 nan 0.000 0.502 337 L N 0.511 121.875 121.223 0.235 0.000 2.261 337 L HA -0.135 4.209 4.340 0.008 0.000 0.216 337 L C 0.361 177.310 176.870 0.133 0.000 1.114 337 L CA 1.805 56.736 54.840 0.153 0.000 0.777 337 L CB 0.104 42.363 42.059 0.334 0.000 0.910 337 L HN 0.131 nan 8.230 nan 0.000 0.440 338 Q N -0.673 119.200 119.800 0.122 0.000 2.275 338 Q HA 0.378 4.723 4.340 0.008 0.000 0.266 338 Q C -1.250 174.748 176.000 -0.004 0.000 1.002 338 Q CA -0.227 55.566 55.803 -0.016 0.000 0.761 338 Q CB 1.588 30.261 28.738 -0.109 0.000 1.255 338 Q HN 0.122 nan 8.270 nan 0.000 0.446 339 T N 0.907 115.443 114.554 -0.030 0.000 2.816 339 T HA 0.482 4.837 4.350 0.008 0.000 0.299 339 T C -1.487 173.208 174.700 -0.010 0.000 1.230 339 T CA -0.359 61.734 62.100 -0.011 0.000 1.007 339 T CB 1.943 70.811 68.868 -0.000 0.000 1.289 339 T HN 0.482 nan 8.240 nan 0.000 0.508 340 S N 1.142 116.848 115.700 0.009 0.000 2.509 340 S HA 0.701 5.176 4.470 0.008 0.000 0.297 340 S C -1.142 173.509 174.600 0.084 0.000 1.118 340 S CA -0.608 57.615 58.200 0.038 0.000 1.074 340 S CB 0.594 63.804 63.200 0.017 0.000 1.038 340 S HN 0.532 nan 8.310 nan 0.000 0.498 341 F N 3.734 123.678 119.950 -0.010 0.000 2.361 341 F HA 0.583 5.114 4.527 0.008 0.000 0.364 341 F C 0.786 176.612 175.800 0.042 0.000 1.120 341 F CA -0.549 57.469 58.000 0.029 0.000 1.102 341 F CB 0.626 39.679 39.000 0.088 0.000 1.183 341 F HN 0.736 nan 8.300 nan 0.000 0.476 342 G N 6.119 114.711 108.800 -0.347 0.000 2.865 342 G HA2 0.425 4.389 3.960 0.008 0.000 0.292 342 G HA3 0.425 4.389 3.960 0.008 0.000 0.292 342 G C 0.015 174.754 174.900 -0.268 0.000 0.800 342 G CA -0.211 44.754 45.100 -0.225 0.000 1.838 342 G HN 0.968 nan 8.290 nan 0.000 0.535 343 A N 2.463 125.277 122.820 -0.010 0.000 2.540 343 A HA 0.375 4.700 4.320 0.008 0.000 0.239 343 A C 0.625 178.246 177.584 0.062 0.000 1.061 343 A CA -0.045 52.076 52.037 0.141 0.000 0.758 343 A CB 0.174 19.345 19.000 0.286 0.000 0.991 343 A HN 0.742 nan 8.150 nan 0.000 0.502 344 N N 2.459 121.206 118.700 0.078 0.000 2.701 344 N HA 0.191 4.935 4.740 0.008 0.000 0.258 344 N C -0.588 174.970 175.510 0.080 0.000 1.262 344 N CA -0.563 52.519 53.050 0.055 0.000 0.780 344 N CB 0.322 38.814 38.487 0.008 0.000 1.380 344 N HN 0.561 nan 8.380 nan 0.000 0.548 345 M N 3.499 123.157 119.600 0.098 0.000 3.593 345 M HA 0.134 4.619 4.480 0.008 0.000 0.204 345 M C -0.511 175.824 176.300 0.060 0.000 1.569 345 M CA -0.067 55.290 55.300 0.096 0.000 1.694 345 M CB -1.535 31.133 32.600 0.113 0.000 1.149 345 M HN 0.387 nan 8.290 nan 0.000 0.552 346 L N 2.186 123.435 121.223 0.044 0.000 2.280 346 L HA 0.841 5.186 4.340 0.008 0.000 0.287 346 L C -0.611 176.263 176.870 0.005 0.000 1.023 346 L CA -0.083 54.769 54.840 0.020 0.000 0.819 346 L CB 1.049 43.115 42.059 0.013 0.000 1.212 346 L HN 0.569 nan 8.230 nan 0.000 0.420 347 A N 5.129 127.940 122.820 -0.015 0.000 2.532 347 A HA 0.769 5.094 4.320 0.008 0.000 0.290 347 A C -1.183 176.355 177.584 -0.076 0.000 1.143 347 A CA -0.707 51.304 52.037 -0.042 0.000 0.728 347 A CB 1.166 20.138 19.000 -0.046 0.000 1.317 347 A HN 0.492 nan 8.150 nan 0.000 0.414 348 I N 1.828 122.340 120.570 -0.097 0.000 2.312 348 I HA 0.340 4.515 4.170 0.008 0.000 0.291 348 I C -0.610 175.399 176.117 -0.180 0.000 1.031 348 I CA -0.109 61.118 61.300 -0.121 0.000 1.293 348 I CB 0.531 38.466 38.000 -0.108 0.000 1.403 348 I HN 0.243 nan 8.210 nan 0.000 0.484 349 V N 5.584 125.376 119.914 -0.204 0.000 2.407 349 V HA 0.299 4.423 4.120 0.008 0.000 0.291 349 V C 0.223 176.195 176.094 -0.203 0.000 1.018 349 V CA -0.785 61.334 62.300 -0.302 0.000 0.842 349 V CB 1.305 32.851 31.823 -0.462 0.000 0.996 349 V HN 0.755 nan 8.190 nan 0.000 0.426 350 D N 4.323 124.614 120.400 -0.181 0.000 2.689 350 D HA -0.213 4.432 4.640 0.008 0.000 0.237 350 D C 1.367 177.606 176.300 -0.102 0.000 1.148 350 D CA 1.413 55.343 54.000 -0.117 0.000 0.656 350 D CB -0.679 40.070 40.800 -0.085 0.000 1.050 350 D HN 1.435 nan 8.370 nan 0.000 0.426 351 G N -1.213 107.519 108.800 -0.114 0.000 2.189 351 G HA2 -0.297 3.668 3.960 0.008 0.000 0.267 351 G HA3 -0.297 3.668 3.960 0.008 0.000 0.267 351 G C 0.418 175.253 174.900 -0.108 0.000 0.975 351 G CA 0.856 45.889 45.100 -0.112 0.000 0.644 351 G HN 1.179 nan 8.290 nan 0.000 0.537 352 V N -0.713 119.142 119.914 -0.098 0.000 2.448 352 V HA 0.825 4.949 4.120 0.008 0.000 0.295 352 V C -2.289 173.758 176.094 -0.078 0.000 1.025 352 V CA -2.314 59.938 62.300 -0.080 0.000 0.859 352 V CB 2.295 34.081 31.823 -0.061 0.000 0.988 352 V HN 0.075 nan 8.190 nan 0.000 0.431 353 P HA 0.351 nan 4.420 nan 0.000 0.268 353 P C -0.874 176.402 177.300 -0.039 0.000 1.205 353 P CA 0.112 63.181 63.100 -0.052 0.000 0.771 353 P CB 0.430 32.106 31.700 -0.040 0.000 0.858 354 R N 0.650 121.130 120.500 -0.034 0.000 2.604 354 R HA 0.409 4.754 4.340 0.008 0.000 0.270 354 R C -0.713 175.591 176.300 0.006 0.000 1.052 354 R CA -0.643 55.450 56.100 -0.012 0.000 0.902 354 R CB 1.807 32.098 30.300 -0.015 0.000 1.233 354 R HN 0.296 nan 8.270 nan 0.000 0.455 355 T N 3.768 118.336 114.554 0.022 0.000 2.771 355 T HA 0.484 4.839 4.350 0.008 0.000 0.291 355 T C -0.080 174.652 174.700 0.053 0.000 0.954 355 T CA -0.380 61.741 62.100 0.035 0.000 1.045 355 T CB 0.422 69.309 68.868 0.032 0.000 0.917 355 T HN 0.201 nan 8.240 nan 0.000 0.484 356 L N 2.539 123.800 121.223 0.065 0.000 2.301 356 L HA 0.670 5.015 4.340 0.008 0.000 0.264 356 L C 0.431 177.345 176.870 0.073 0.000 1.016 356 L CA -1.404 53.485 54.840 0.082 0.000 0.821 356 L CB 1.603 43.731 42.059 0.114 0.000 1.346 356 L HN 0.363 nan 8.230 nan 0.000 0.429 357 R N 0.054 120.590 120.500 0.060 0.000 2.643 357 R HA 0.288 4.632 4.340 0.008 0.000 0.272 357 R C 0.704 177.005 176.300 0.002 0.000 0.995 357 R CA -0.903 55.224 56.100 0.044 0.000 1.032 357 R CB 1.205 31.522 30.300 0.028 0.000 1.126 357 R HN 0.415 nan 8.270 nan 0.000 0.505 358 L N 2.551 123.747 121.223 -0.046 0.000 2.051 358 L HA -0.268 4.077 4.340 0.008 0.000 0.214 358 L C 1.802 178.583 176.870 -0.149 0.000 1.076 358 L CA 2.160 56.888 54.840 -0.187 0.000 0.758 358 L CB -0.670 41.134 42.059 -0.425 0.000 0.890 358 L HN 0.827 nan 8.230 nan 0.000 0.433 359 D N -1.641 118.694 120.400 -0.108 0.000 2.178 359 D HA -0.257 4.388 4.640 0.008 0.000 0.201 359 D C 1.696 177.955 176.300 -0.068 0.000 0.980 359 D CA 1.478 55.428 54.000 -0.084 0.000 0.842 359 D CB -0.399 40.361 40.800 -0.067 0.000 0.948 359 D HN 0.626 nan 8.370 nan 0.000 0.472 360 Q N 0.289 120.057 119.800 -0.052 0.000 2.083 360 Q HA 0.036 4.381 4.340 0.008 0.000 0.198 360 Q C 2.828 178.852 176.000 0.040 0.000 0.969 360 Q CA 0.521 56.279 55.803 -0.075 0.000 0.838 360 Q CB -0.049 28.707 28.738 0.030 0.000 0.900 360 Q HN 0.328 nan 8.270 nan 0.000 0.436 361 L N 0.765 122.034 121.223 0.077 0.000 2.042 361 L HA -0.205 4.140 4.340 0.008 0.000 0.210 361 L C 2.402 179.321 176.870 0.082 0.000 1.076 361 L CA 0.869 55.768 54.840 0.099 0.000 0.749 361 L CB -0.478 41.575 42.059 -0.009 0.000 0.893 361 L HN 0.273 nan 8.230 nan 0.000 0.432 362 I N -0.433 120.140 120.570 0.007 0.000 2.252 362 I HA -0.219 3.956 4.170 0.008 0.000 0.245 362 I C 2.716 178.888 176.117 0.091 0.000 1.102 362 I CA 1.362 62.683 61.300 0.035 0.000 1.385 362 I CB -0.898 37.089 38.000 -0.022 0.000 1.064 362 I HN 0.348 nan 8.210 nan 0.000 0.414 363 R N 0.132 120.637 120.500 0.008 0.000 2.075 363 R HA -0.144 4.201 4.340 0.008 0.000 0.232 363 R C 2.323 178.612 176.300 -0.019 0.000 1.126 363 R CA 1.210 57.284 56.100 -0.042 0.000 0.963 363 R CB -0.689 29.520 30.300 -0.151 0.000 0.858 363 R HN 0.393 nan 8.270 nan 0.000 0.435 364 Y N -0.541 119.789 120.300 0.050 0.000 2.274 364 Y HA -0.275 4.280 4.550 0.008 0.000 0.290 364 Y C 2.348 178.288 175.900 0.067 0.000 1.145 364 Y CA 1.118 59.241 58.100 0.039 0.000 1.203 364 Y CB -0.202 38.271 38.460 0.021 0.000 0.984 364 Y HN 0.094 nan 8.280 nan 0.000 0.533 365 Y N -0.249 120.134 120.300 0.138 0.000 2.184 365 Y HA -0.186 4.369 4.550 0.008 0.000 0.290 365 Y C 2.216 178.169 175.900 0.088 0.000 1.129 365 Y CA 1.096 59.249 58.100 0.088 0.000 1.144 365 Y CB -0.686 37.784 38.460 0.016 0.000 0.995 365 Y HN -0.145 nan 8.280 nan 0.000 0.513 366 V N 0.812 120.707 119.914 -0.032 0.000 2.343 366 V HA -0.303 3.822 4.120 0.008 0.000 0.247 366 V C 2.080 178.102 176.094 -0.119 0.000 1.051 366 V CA 2.214 64.445 62.300 -0.115 0.000 1.036 366 V CB -0.677 31.157 31.823 0.019 0.000 0.654 366 V HN 0.404 nan 8.190 nan 0.000 0.451 367 D N -1.021 119.361 120.400 -0.030 0.000 2.104 367 D HA -0.215 4.430 4.640 0.008 0.000 0.194 367 D C 2.045 178.336 176.300 -0.016 0.000 0.994 367 D CA 1.744 55.742 54.000 -0.003 0.000 0.830 367 D CB -0.406 40.432 40.800 0.063 0.000 0.959 367 D HN 0.618 nan 8.370 nan 0.000 0.452 368 H N 0.430 119.424 119.070 -0.127 0.000 2.353 368 H HA -0.112 4.449 4.556 0.008 0.000 0.300 368 H C 1.838 177.038 175.328 -0.213 0.000 1.090 368 H CA 1.176 57.130 56.048 -0.157 0.000 1.327 368 H CB 0.464 30.125 29.762 -0.170 0.000 1.383 368 H HN 0.007 nan 8.280 nan 0.000 0.508 369 Q N 0.801 120.327 119.800 -0.457 0.000 2.096 369 Q HA -0.114 4.231 4.340 0.008 0.000 0.204 369 Q C 2.828 178.661 176.000 -0.279 0.000 0.982 369 Q CA 0.961 56.489 55.803 -0.458 0.000 0.850 369 Q CB -0.436 28.038 28.738 -0.439 0.000 0.901 369 Q HN 0.524 nan 8.270 nan 0.000 0.422 370 L N 0.523 121.630 121.223 -0.194 0.000 2.056 370 L HA -0.202 4.143 4.340 0.008 0.000 0.207 370 L C 2.200 179.001 176.870 -0.114 0.000 1.078 370 L CA 1.354 56.119 54.840 -0.125 0.000 0.749 370 L CB -0.436 41.569 42.059 -0.090 0.000 0.901 370 L HN 0.185 nan 8.230 nan 0.000 0.433 371 D N -0.170 120.161 120.400 -0.116 0.000 2.104 371 D HA -0.175 4.470 4.640 0.008 0.000 0.194 371 D C 2.142 178.374 176.300 -0.113 0.000 0.994 371 D CA 1.230 55.180 54.000 -0.083 0.000 0.830 371 D CB 0.050 40.828 40.800 -0.037 0.000 0.959 371 D HN 0.010 nan 8.370 nan 0.000 0.452 372 V N 0.215 120.000 119.914 -0.216 0.000 2.332 372 V HA -0.223 3.901 4.120 0.008 0.000 0.248 372 V C 2.455 178.477 176.094 -0.119 0.000 1.055 372 V CA 1.198 63.373 62.300 -0.207 0.000 1.038 372 V CB -0.396 31.219 31.823 -0.346 0.000 0.651 372 V HN 0.248 nan 8.190 nan 0.000 0.450 373 I N 0.396 120.897 120.570 -0.114 0.000 2.226 373 I HA -0.163 4.012 4.170 0.008 0.000 0.245 373 I C 2.471 178.565 176.117 -0.038 0.000 1.100 373 I CA 1.886 63.146 61.300 -0.066 0.000 1.374 373 I CB -0.675 37.287 38.000 -0.064 0.000 1.057 373 I HN 0.320 nan 8.210 nan 0.000 0.413 374 V N -0.954 118.936 119.914 -0.041 0.000 2.307 374 V HA -0.220 3.905 4.120 0.008 0.000 0.245 374 V C 2.508 178.602 176.094 0.000 0.000 1.045 374 V CA 1.442 63.730 62.300 -0.020 0.000 1.024 374 V CB -1.102 30.707 31.823 -0.023 0.000 0.651 374 V HN 0.294 nan 8.190 nan 0.000 0.449 375 R N -0.016 120.481 120.500 -0.005 0.000 2.105 375 R HA -0.101 4.244 4.340 0.008 0.000 0.239 375 R C 2.708 179.037 176.300 0.049 0.000 1.135 375 R CA 1.806 57.918 56.100 0.020 0.000 0.967 375 R CB -0.529 29.772 30.300 0.003 0.000 0.861 375 R HN 0.514 nan 8.270 nan 0.000 0.442 376 R N 0.719 121.234 120.500 0.024 0.000 2.073 376 R HA -0.125 4.220 4.340 0.008 0.000 0.234 376 R C 2.272 178.636 176.300 0.106 0.000 1.134 376 R CA 2.153 58.285 56.100 0.054 0.000 0.952 376 R CB -0.377 29.932 30.300 0.015 0.000 0.850 376 R HN 0.361 nan 8.270 nan 0.000 0.433 377 T N -2.230 112.359 114.554 0.060 0.000 2.904 377 T HA -0.047 4.308 4.350 0.008 0.000 0.267 377 T C 1.876 176.608 174.700 0.054 0.000 1.059 377 T CA 1.677 63.808 62.100 0.051 0.000 1.137 377 T CB -0.391 68.490 68.868 0.021 0.000 0.879 377 T HN 0.155 nan 8.240 nan 0.000 0.467 378 T N 0.810 115.399 114.554 0.058 0.000 2.684 378 T HA -0.082 4.272 4.350 0.008 0.000 0.267 378 T C 1.419 176.162 174.700 0.071 0.000 1.036 378 T CA 1.707 63.838 62.100 0.051 0.000 1.148 378 T CB -0.650 68.248 68.868 0.050 0.000 0.863 378 T HN 0.603 nan 8.240 nan 0.000 0.436 379 Y N 2.126 122.424 120.300 -0.003 0.000 2.114 379 Y HA -0.124 4.431 4.550 0.008 0.000 0.284 379 Y C 2.556 178.457 175.900 0.000 0.000 1.143 379 Y CA 1.304 59.403 58.100 -0.001 0.000 1.135 379 Y CB -0.155 38.307 38.460 0.004 0.000 0.980 379 Y HN -0.013 nan 8.280 nan 0.000 0.499 380 R N -0.360 120.200 120.500 0.100 0.000 2.091 380 R HA -0.193 4.151 4.340 0.008 0.000 0.238 380 R C 2.126 178.377 176.300 -0.082 0.000 1.136 380 R CA 1.602 57.703 56.100 0.002 0.000 0.959 380 R CB -0.806 29.545 30.300 0.084 0.000 0.856 380 R HN 0.369 nan 8.270 nan 0.000 0.437 381 L N 1.500 122.693 121.223 -0.050 0.000 2.046 381 L HA -0.165 4.180 4.340 0.008 0.000 0.208 381 L C 2.528 179.345 176.870 -0.088 0.000 1.077 381 L CA 1.735 56.544 54.840 -0.052 0.000 0.747 381 L CB -0.599 41.444 42.059 -0.028 0.000 0.896 381 L HN 0.044 nan 8.230 nan 0.000 0.432 382 R N -0.456 119.969 120.500 -0.125 0.000 2.083 382 R HA -0.160 4.185 4.340 0.008 0.000 0.237 382 R C 2.115 178.309 176.300 -0.176 0.000 1.137 382 R CA 1.600 57.614 56.100 -0.143 0.000 0.951 382 R CB -0.253 29.954 30.300 -0.155 0.000 0.851 382 R HN 0.244 nan 8.270 nan 0.000 0.434 383 K N 0.208 120.439 120.400 -0.281 0.000 2.211 383 K HA -0.050 4.275 4.320 0.008 0.000 0.203 383 K C 2.057 178.582 176.600 -0.125 0.000 1.050 383 K CA 1.151 57.293 56.287 -0.242 0.000 0.945 383 K CB -0.121 32.158 32.500 -0.369 0.000 0.732 383 K HN 0.355 nan 8.250 nan 0.000 0.451 384 A N 1.891 124.650 122.820 -0.102 0.000 1.898 384 A HA -0.179 4.146 4.320 0.008 0.000 0.216 384 A C 1.896 179.460 177.584 -0.033 0.000 1.181 384 A CA 1.653 53.659 52.037 -0.051 0.000 0.620 384 A CB -0.644 18.334 19.000 -0.038 0.000 0.819 384 A HN 0.380 nan 8.150 nan 0.000 0.442 385 N N -0.277 118.397 118.700 -0.043 0.000 2.084 385 N HA -0.154 4.591 4.740 0.008 0.000 0.190 385 N C 1.679 177.189 175.510 -0.001 0.000 1.030 385 N CA 1.499 54.535 53.050 -0.024 0.000 0.849 385 N CB -0.225 38.235 38.487 -0.045 0.000 1.012 385 N HN 0.614 nan 8.380 nan 0.000 0.423 386 E N 0.559 120.744 120.200 -0.026 0.000 2.118 386 E HA -0.204 4.150 4.350 0.008 0.000 0.195 386 E C 1.983 178.610 176.600 0.046 0.000 0.992 386 E CA 0.796 57.200 56.400 0.007 0.000 0.804 386 E CB -0.029 29.653 29.700 -0.030 0.000 0.741 386 E HN 0.301 nan 8.360 nan 0.000 0.458 387 R N 0.313 120.820 120.500 0.012 0.000 2.066 387 R HA -0.074 4.270 4.340 0.008 0.000 0.232 387 R C 2.387 178.702 176.300 0.024 0.000 1.131 387 R CA 1.160 57.267 56.100 0.012 0.000 0.955 387 R CB -0.212 30.085 30.300 -0.004 0.000 0.851 387 R HN 0.139 nan 8.270 nan 0.000 0.432 388 A N 0.204 123.041 122.820 0.030 0.000 1.933 388 A HA -0.229 4.096 4.320 0.008 0.000 0.218 388 A C 1.989 179.609 177.584 0.060 0.000 1.175 388 A CA 1.507 53.564 52.037 0.033 0.000 0.628 388 A CB -0.917 18.100 19.000 0.028 0.000 0.814 388 A HN 0.500 nan 8.150 nan 0.000 0.444 389 H N -0.307 118.751 119.070 -0.020 0.000 2.289 389 H HA -0.149 4.411 4.556 0.008 0.000 0.296 389 H C 1.939 177.258 175.328 -0.015 0.000 1.091 389 H CA 1.937 57.974 56.048 -0.018 0.000 1.274 389 H CB -0.051 29.699 29.762 -0.020 0.000 1.364 389 H HN 0.338 nan 8.280 nan 0.000 0.490 390 I N 1.241 121.782 120.570 -0.048 0.000 2.163 390 I HA -0.287 3.888 4.170 0.008 0.000 0.243 390 I C 2.934 178.996 176.117 -0.092 0.000 1.085 390 I CA 0.944 62.183 61.300 -0.102 0.000 1.347 390 I CB -1.266 36.718 38.000 -0.026 0.000 1.044 390 I HN 0.332 nan 8.210 nan 0.000 0.408 391 L N 0.038 121.232 121.223 -0.047 0.000 2.042 391 L HA -0.226 4.119 4.340 0.008 0.000 0.210 391 L C 2.795 179.635 176.870 -0.050 0.000 1.076 391 L CA 1.383 56.200 54.840 -0.038 0.000 0.749 391 L CB -0.534 41.514 42.059 -0.018 0.000 0.893 391 L HN 0.202 nan 8.230 nan 0.000 0.432 392 R N -0.403 120.062 120.500 -0.057 0.000 2.127 392 R HA -0.147 4.198 4.340 0.008 0.000 0.238 392 R C 2.219 178.472 176.300 -0.078 0.000 1.134 392 R CA 1.308 57.375 56.100 -0.056 0.000 0.975 392 R CB -0.655 29.620 30.300 -0.042 0.000 0.865 392 R HN 0.471 nan 8.270 nan 0.000 0.447 393 G N 0.342 109.067 108.800 -0.124 0.000 2.464 393 G HA2 -0.102 3.862 3.960 0.008 0.000 0.217 393 G HA3 -0.102 3.862 3.960 0.008 0.000 0.217 393 G C 1.405 176.261 174.900 -0.074 0.000 1.138 393 G CA -0.047 44.982 45.100 -0.117 0.000 0.793 393 G HN 0.102 nan 8.290 nan 0.000 0.539 394 L N 0.164 121.349 121.223 -0.064 0.000 2.131 394 L HA 0.017 4.361 4.340 0.008 0.000 0.206 394 L C 2.876 179.726 176.870 -0.033 0.000 1.087 394 L CA 0.303 55.118 54.840 -0.043 0.000 0.767 394 L CB -0.274 41.764 42.059 -0.036 0.000 0.917 394 L HN 0.073 nan 8.230 nan 0.000 0.441 395 V N 0.124 120.019 119.914 -0.033 0.000 2.307 395 V HA -0.283 3.841 4.120 0.008 0.000 0.245 395 V C 2.509 178.589 176.094 -0.024 0.000 1.045 395 V CA 1.655 63.940 62.300 -0.024 0.000 1.024 395 V CB -0.387 31.423 31.823 -0.022 0.000 0.651 395 V HN 0.392 nan 8.190 nan 0.000 0.449 396 K N -0.066 120.316 120.400 -0.030 0.000 2.044 396 K HA -0.233 4.091 4.320 0.008 0.000 0.210 396 K C 2.277 178.863 176.600 -0.023 0.000 1.049 396 K CA 1.705 57.977 56.287 -0.026 0.000 0.927 396 K CB -0.470 32.011 32.500 -0.033 0.000 0.713 396 K HN 0.482 nan 8.250 nan 0.000 0.443 397 A N 1.356 124.160 122.820 -0.027 0.000 1.940 397 A HA -0.162 4.163 4.320 0.008 0.000 0.219 397 A C 2.110 179.683 177.584 -0.017 0.000 1.176 397 A CA 1.313 53.337 52.037 -0.022 0.000 0.631 397 A CB -0.620 18.365 19.000 -0.024 0.000 0.814 397 A HN 0.196 nan 8.150 nan 0.000 0.446 398 L N -0.443 120.769 121.223 -0.017 0.000 2.046 398 L HA -0.189 4.156 4.340 0.008 0.000 0.208 398 L C 1.690 178.553 176.870 -0.011 0.000 1.077 398 L CA 1.514 56.346 54.840 -0.013 0.000 0.747 398 L CB -0.741 41.310 42.059 -0.013 0.000 0.896 398 L HN 0.310 nan 8.230 nan 0.000 0.432 399 D N 0.067 120.459 120.400 -0.012 0.000 2.378 399 D HA -0.061 4.584 4.640 0.008 0.000 0.222 399 D C 1.237 177.531 176.300 -0.009 0.000 0.980 399 D CA 1.029 55.023 54.000 -0.010 0.000 0.907 399 D CB 0.202 40.995 40.800 -0.010 0.000 0.899 399 D HN 0.317 nan 8.370 nan 0.000 0.527 400 A N -0.177 122.637 122.820 -0.010 0.000 2.594 400 A HA 0.172 4.497 4.320 0.008 0.000 0.292 400 A C 1.398 178.976 177.584 -0.009 0.000 1.026 400 A CA -0.362 51.669 52.037 -0.009 0.000 0.983 400 A CB 0.084 19.078 19.000 -0.010 0.000 1.233 400 A HN 0.012 nan 8.150 nan 0.000 0.519 401 L N 0.820 122.037 121.223 -0.009 0.000 1.991 401 L HA -0.249 4.096 4.340 0.008 0.000 0.221 401 L C 1.734 178.599 176.870 -0.007 0.000 1.079 401 L CA 2.859 57.694 54.840 -0.009 0.000 0.778 401 L CB -0.764 41.290 42.059 -0.008 0.000 0.893 401 L HN 0.543 nan 8.230 nan 0.000 0.437 402 D N -0.786 119.610 120.400 -0.006 0.000 2.133 402 D HA -0.204 4.441 4.640 0.008 0.000 0.195 402 D C 2.081 178.378 176.300 -0.006 0.000 0.997 402 D CA 1.564 55.561 54.000 -0.005 0.000 0.840 402 D CB -0.184 40.614 40.800 -0.005 0.000 0.947 402 D HN 0.529 nan 8.370 nan 0.000 0.452 403 E N 0.141 120.338 120.200 -0.006 0.000 2.031 403 E HA -0.143 4.212 4.350 0.008 0.000 0.193 403 E C 2.362 178.958 176.600 -0.007 0.000 0.994 403 E CA 1.163 57.559 56.400 -0.006 0.000 0.800 403 E CB -0.196 29.500 29.700 -0.006 0.000 0.752 403 E HN 0.244 nan 8.360 nan 0.000 0.447 404 V N 1.210 121.119 119.914 -0.008 0.000 2.392 404 V HA -0.241 3.884 4.120 0.008 0.000 0.249 404 V C 1.993 178.082 176.094 -0.007 0.000 1.059 404 V CA 1.572 63.867 62.300 -0.009 0.000 1.051 404 V CB -0.518 31.298 31.823 -0.011 0.000 0.658 404 V HN 0.226 nan 8.190 nan 0.000 0.455 405 I N 0.990 121.556 120.570 -0.007 0.000 2.202 405 I HA -0.138 4.037 4.170 0.008 0.000 0.242 405 I C 2.988 179.102 176.117 -0.005 0.000 1.091 405 I CA 1.784 63.081 61.300 -0.006 0.000 1.368 405 I CB -1.342 36.655 38.000 -0.005 0.000 1.058 405 I HN 0.459 nan 8.210 nan 0.000 0.410 406 A N 1.248 124.065 122.820 -0.005 0.000 1.898 406 A HA -0.190 4.135 4.320 0.008 0.000 0.216 406 A C 2.427 180.009 177.584 -0.004 0.000 1.181 406 A CA 1.294 53.328 52.037 -0.004 0.000 0.620 406 A CB -0.868 18.130 19.000 -0.004 0.000 0.819 406 A HN 0.445 nan 8.150 nan 0.000 0.442 407 L N -0.246 120.974 121.223 -0.005 0.000 2.012 407 L HA -0.189 4.155 4.340 0.008 0.000 0.210 407 L C 2.379 179.247 176.870 -0.005 0.000 1.073 407 L CA 1.830 56.667 54.840 -0.005 0.000 0.748 407 L CB -0.277 41.779 42.059 -0.005 0.000 0.891 407 L HN 0.450 nan 8.230 nan 0.000 0.431 408 I N -0.332 120.235 120.570 -0.005 0.000 2.226 408 I HA -0.303 3.872 4.170 0.008 0.000 0.245 408 I C 2.631 178.745 176.117 -0.004 0.000 1.100 408 I CA 1.417 62.714 61.300 -0.005 0.000 1.374 408 I CB -0.390 37.607 38.000 -0.005 0.000 1.057 408 I HN 0.281 nan 8.210 nan 0.000 0.413 409 R N 0.964 121.462 120.500 -0.004 0.000 2.148 409 R HA -0.019 4.325 4.340 0.008 0.000 0.227 409 R C 2.303 178.602 176.300 -0.003 0.000 1.103 409 R CA 1.190 57.288 56.100 -0.003 0.000 0.983 409 R CB -0.373 29.925 30.300 -0.003 0.000 0.874 409 R HN 0.344 nan 8.270 nan 0.000 0.451 410 A N 1.089 123.907 122.820 -0.003 0.000 2.021 410 A HA 0.052 4.377 4.320 0.008 0.000 0.216 410 A C 0.854 178.437 177.584 -0.003 0.000 1.163 410 A CA 0.183 52.219 52.037 -0.003 0.000 0.676 410 A CB 0.107 19.106 19.000 -0.003 0.000 0.818 410 A HN 0.160 nan 8.150 nan 0.000 0.453 411 S N 0.523 116.221 115.700 -0.003 0.000 2.537 411 S HA 0.143 4.618 4.470 0.008 0.000 0.286 411 S C 0.767 175.366 174.600 -0.002 0.000 1.299 411 S CA 0.188 58.386 58.200 -0.003 0.000 1.067 411 S CB 1.330 64.528 63.200 -0.003 0.000 0.864 411 S HN 0.532 nan 8.310 nan 0.000 0.494 412 E N 1.918 122.117 120.200 -0.002 0.000 2.285 412 E HA -0.041 4.314 4.350 0.008 0.000 0.194 412 E C 0.815 177.414 176.600 -0.002 0.000 0.997 412 E CA 0.735 57.134 56.400 -0.002 0.000 0.845 412 E CB 0.282 29.982 29.700 -0.001 0.000 0.782 412 E HN 0.816 nan 8.360 nan 0.000 0.491 413 T N -3.997 110.555 114.554 -0.002 0.000 2.864 413 T HA 0.234 4.589 4.350 0.008 0.000 0.299 413 T C 0.873 175.572 174.700 -0.002 0.000 1.166 413 T CA -0.329 61.770 62.100 -0.002 0.000 1.007 413 T CB 1.141 70.008 68.868 -0.001 0.000 1.219 413 T HN -0.045 nan 8.240 nan 0.000 0.506 414 V N 0.064 119.977 119.914 -0.002 0.000 2.626 414 V HA -0.013 4.112 4.120 0.008 0.000 0.252 414 V C 1.581 177.674 176.094 -0.002 0.000 1.067 414 V CA 2.159 64.457 62.300 -0.002 0.000 1.081 414 V CB -1.114 30.707 31.823 -0.002 0.000 0.686 414 V HN 0.862 nan 8.190 nan 0.000 0.468 415 D N 0.762 121.161 120.400 -0.002 0.000 2.084 415 D HA -0.086 4.559 4.640 0.008 0.000 0.196 415 D C 2.005 178.304 176.300 -0.002 0.000 0.985 415 D CA 2.165 56.164 54.000 -0.001 0.000 0.826 415 D CB -0.324 40.476 40.800 -0.001 0.000 0.978 415 D HN 0.538 nan 8.370 nan 0.000 0.456 416 I N 0.986 121.555 120.570 -0.002 0.000 2.151 416 I HA -0.325 3.850 4.170 0.008 0.000 0.243 416 I C 2.375 178.490 176.117 -0.003 0.000 1.080 416 I CA 1.342 62.640 61.300 -0.002 0.000 1.339 416 I CB -0.256 37.742 38.000 -0.002 0.000 1.039 416 I HN -0.026 nan 8.210 nan 0.000 0.409 417 A N 0.324 123.142 122.820 -0.003 0.000 1.902 417 A HA -0.259 4.065 4.320 0.008 0.000 0.217 417 A C 2.429 180.010 177.584 -0.005 0.000 1.181 417 A CA 1.906 53.941 52.037 -0.004 0.000 0.623 417 A CB -0.661 18.337 19.000 -0.004 0.000 0.818 417 A HN 0.350 nan 8.150 nan 0.000 0.443 418 R N -0.569 119.928 120.500 -0.004 0.000 2.081 418 R HA -0.106 4.239 4.340 0.008 0.000 0.235 418 R C 2.340 178.638 176.300 -0.004 0.000 1.131 418 R CA 1.443 57.540 56.100 -0.004 0.000 0.960 418 R CB -0.377 29.921 30.300 -0.003 0.000 0.856 418 R HN 0.471 nan 8.270 nan 0.000 0.436 419 A N -0.038 122.781 122.820 -0.003 0.000 1.873 419 A HA -0.048 4.277 4.320 0.008 0.000 0.215 419 A C 2.336 179.918 177.584 -0.003 0.000 1.186 419 A CA 1.627 53.662 52.037 -0.002 0.000 0.616 419 A CB -1.228 17.771 19.000 -0.001 0.000 0.823 419 A HN 0.562 nan 8.150 nan 0.000 0.442 420 G N -0.116 108.681 108.800 -0.003 0.000 2.440 420 G HA2 -0.186 3.779 3.960 0.008 0.000 0.218 420 G HA3 -0.186 3.779 3.960 0.008 0.000 0.218 420 G C 1.557 176.453 174.900 -0.006 0.000 1.154 420 G CA 1.099 46.197 45.100 -0.004 0.000 0.767 420 G HN 0.431 nan 8.290 nan 0.000 0.552 421 L N -0.112 121.107 121.223 -0.007 0.000 2.093 421 L HA 0.006 4.351 4.340 0.008 0.000 0.208 421 L C 2.827 179.691 176.870 -0.010 0.000 1.085 421 L CA 0.536 55.370 54.840 -0.010 0.000 0.755 421 L CB -0.338 41.714 42.059 -0.012 0.000 0.904 421 L HN 0.182 nan 8.230 nan 0.000 0.435 422 I N -0.491 120.074 120.570 -0.008 0.000 2.163 422 I HA -0.284 3.891 4.170 0.008 0.000 0.243 422 I C 2.798 178.913 176.117 -0.005 0.000 1.085 422 I CA 1.286 62.582 61.300 -0.006 0.000 1.347 422 I CB -0.272 37.727 38.000 -0.001 0.000 1.044 422 I HN 0.309 nan 8.210 nan 0.000 0.408 423 E N 0.907 121.104 120.200 -0.004 0.000 2.028 423 E HA -0.226 4.129 4.350 0.008 0.000 0.191 423 E C 2.225 178.823 176.600 -0.004 0.000 0.988 423 E CA 1.298 57.696 56.400 -0.003 0.000 0.799 423 E CB -0.258 29.441 29.700 -0.002 0.000 0.755 423 E HN 0.333 nan 8.360 nan 0.000 0.447 424 L N 0.676 121.895 121.223 -0.006 0.000 2.042 424 L HA -0.155 4.190 4.340 0.008 0.000 0.210 424 L C 2.156 179.020 176.870 -0.008 0.000 1.076 424 L CA 1.679 56.515 54.840 -0.007 0.000 0.749 424 L CB -0.247 41.808 42.059 -0.007 0.000 0.893 424 L HN 0.145 nan 8.230 nan 0.000 0.432 425 L N -1.382 119.834 121.223 -0.011 0.000 2.638 425 L HA 0.197 4.542 4.340 0.008 0.000 0.232 425 L C 0.166 177.028 176.870 -0.013 0.000 1.099 425 L CA 0.399 55.231 54.840 -0.014 0.000 0.883 425 L CB -0.140 41.906 42.059 -0.020 0.000 1.136 425 L HN 0.326 nan 8.230 nan 0.000 0.492 426 D N 1.415 121.809 120.400 -0.009 0.000 3.026 426 D HA -0.173 4.471 4.640 0.008 0.000 0.248 426 D C -0.515 175.782 176.300 -0.006 0.000 1.100 426 D CA 0.522 54.519 54.000 -0.004 0.000 0.855 426 D CB -0.684 40.115 40.800 -0.002 0.000 1.011 426 D HN 0.435 nan 8.370 nan 0.000 0.423 427 I N -2.193 118.373 120.570 -0.007 0.000 3.102 427 I HA 0.642 4.816 4.170 0.008 0.000 0.310 427 I C -0.175 175.945 176.117 0.004 0.000 1.246 427 I CA -1.233 60.058 61.300 -0.014 0.000 0.979 427 I CB 1.623 39.594 38.000 -0.048 0.000 1.267 427 I HN -0.017 nan 8.210 nan 0.000 0.451 428 D N 1.622 122.037 120.400 0.024 0.000 2.433 428 D HA 0.166 4.811 4.640 0.008 0.000 0.255 428 D C 0.525 176.841 176.300 0.027 0.000 1.226 428 D CA -0.148 53.880 54.000 0.047 0.000 1.015 428 D CB 0.752 41.617 40.800 0.107 0.000 1.091 428 D HN 0.758 nan 8.370 nan 0.000 0.527 429 E N -0.927 119.291 120.200 0.031 0.000 2.110 429 E HA -0.107 4.248 4.350 0.008 0.000 0.193 429 E C 1.941 178.553 176.600 0.019 0.000 0.988 429 E CA 1.219 57.630 56.400 0.019 0.000 0.804 429 E CB -0.314 29.396 29.700 0.017 0.000 0.745 429 E HN 0.630 nan 8.360 nan 0.000 0.458 430 I N -0.944 119.651 120.570 0.042 0.000 2.142 430 I HA -0.298 3.876 4.170 0.008 0.000 0.240 430 I C 2.139 178.258 176.117 0.003 0.000 1.078 430 I CA 1.410 62.734 61.300 0.041 0.000 1.343 430 I CB -0.524 37.530 38.000 0.090 0.000 1.046 430 I HN -0.008 nan 8.210 nan 0.000 0.405 431 Q N 1.460 121.239 119.800 -0.035 0.000 2.096 431 Q HA -0.142 4.202 4.340 0.008 0.000 0.204 431 Q C 2.520 178.482 176.000 -0.064 0.000 0.982 431 Q CA 1.952 57.687 55.803 -0.113 0.000 0.850 431 Q CB -0.342 28.265 28.738 -0.219 0.000 0.901 431 Q HN 0.749 nan 8.270 nan 0.000 0.422 432 A N 0.411 123.208 122.820 -0.038 0.000 2.015 432 A HA -0.221 4.104 4.320 0.008 0.000 0.219 432 A C 1.973 179.546 177.584 -0.018 0.000 1.163 432 A CA 1.476 53.498 52.037 -0.025 0.000 0.646 432 A CB -0.299 18.692 19.000 -0.015 0.000 0.806 432 A HN 0.225 nan 8.150 nan 0.000 0.448 433 Q N -0.288 119.504 119.800 -0.013 0.000 2.187 433 Q HA 0.158 4.503 4.340 0.008 0.000 0.199 433 Q C 1.970 177.963 176.000 -0.011 0.000 0.957 433 Q CA 1.576 57.374 55.803 -0.008 0.000 0.857 433 Q CB -0.547 28.190 28.738 -0.001 0.000 0.929 433 Q HN 0.520 nan 8.270 nan 0.000 0.453 434 A N 0.127 122.937 122.820 -0.018 0.000 1.933 434 A HA -0.123 4.202 4.320 0.008 0.000 0.218 434 A C 2.048 179.619 177.584 -0.021 0.000 1.175 434 A CA 1.364 53.389 52.037 -0.020 0.000 0.628 434 A CB -0.639 18.344 19.000 -0.029 0.000 0.814 434 A HN 0.452 nan 8.150 nan 0.000 0.444 435 I N -0.584 119.971 120.570 -0.025 0.000 2.315 435 I HA -0.224 3.951 4.170 0.008 0.000 0.248 435 I C 2.090 178.198 176.117 -0.015 0.000 1.117 435 I CA 1.013 62.300 61.300 -0.022 0.000 1.404 435 I CB -0.192 37.793 38.000 -0.025 0.000 1.071 435 I HN 0.247 nan 8.210 nan 0.000 0.419 436 L N -0.073 121.142 121.223 -0.013 0.000 2.376 436 L HA -0.126 4.219 4.340 0.008 0.000 0.219 436 L C 1.452 178.318 176.870 -0.007 0.000 1.133 436 L CA 0.798 55.633 54.840 -0.009 0.000 0.816 436 L CB -0.370 41.685 42.059 -0.008 0.000 0.933 436 L HN 0.201 nan 8.230 nan 0.000 0.449 437 D N -0.634 119.762 120.400 -0.008 0.000 2.354 437 D HA 0.029 4.674 4.640 0.008 0.000 0.209 437 D C 1.001 177.297 176.300 -0.006 0.000 1.015 437 D CA 0.209 54.205 54.000 -0.006 0.000 0.867 437 D CB 0.222 41.019 40.800 -0.005 0.000 0.933 437 D HN 0.189 nan 8.370 nan 0.000 0.520 438 M N 1.161 120.756 119.600 -0.008 0.000 2.252 438 M HA -0.047 4.438 4.480 0.008 0.000 0.329 438 M C -0.090 176.206 176.300 -0.006 0.000 1.101 438 M CA 0.595 55.890 55.300 -0.008 0.000 1.117 438 M CB 0.592 33.186 32.600 -0.011 0.000 1.563 438 M HN -0.190 nan 8.290 nan 0.000 0.445 439 Q N 3.313 123.110 119.800 -0.005 0.000 2.235 439 Q HA 0.292 4.637 4.340 0.008 0.000 0.256 439 Q C 0.820 176.818 176.000 -0.004 0.000 0.951 439 Q CA -0.666 55.135 55.803 -0.004 0.000 0.890 439 Q CB 1.632 30.369 28.738 -0.003 0.000 1.279 439 Q HN 0.812 nan 8.270 nan 0.000 0.444 440 L N 1.449 122.670 121.223 -0.003 0.000 2.021 440 L HA -0.297 4.048 4.340 0.008 0.000 0.215 440 L C 2.497 179.365 176.870 -0.003 0.000 1.074 440 L CA 1.859 56.697 54.840 -0.003 0.000 0.760 440 L CB -0.631 41.426 42.059 -0.003 0.000 0.889 440 L HN 0.738 nan 8.230 nan 0.000 0.433 441 R N 0.635 121.133 120.500 -0.002 0.000 2.261 441 R HA -0.186 4.159 4.340 0.008 0.000 0.236 441 R C 1.826 178.124 176.300 -0.003 0.000 1.141 441 R CA 1.276 57.375 56.100 -0.002 0.000 1.001 441 R CB -0.481 29.818 30.300 -0.001 0.000 0.866 441 R HN 0.393 nan 8.270 nan 0.000 0.468 442 R N 0.646 121.144 120.500 -0.003 0.000 2.313 442 R HA 0.157 4.502 4.340 0.008 0.000 0.199 442 R C 1.593 177.890 176.300 -0.005 0.000 0.958 442 R CA 0.268 56.366 56.100 -0.004 0.000 1.047 442 R CB 0.085 30.382 30.300 -0.005 0.000 0.955 442 R HN 0.315 nan 8.270 nan 0.000 0.481 443 L N 0.437 121.658 121.223 -0.005 0.000 2.558 443 L HA 0.180 4.525 4.340 0.008 0.000 0.225 443 L C 1.010 177.877 176.870 -0.004 0.000 1.128 443 L CA -0.360 54.477 54.840 -0.005 0.000 0.868 443 L CB -0.165 41.891 42.059 -0.005 0.000 1.006 443 L HN 0.037 nan 8.230 nan 0.000 0.454 444 A N 0.273 123.091 122.820 -0.003 0.000 2.483 444 A HA 0.370 4.695 4.320 0.008 0.000 0.238 444 A C 1.600 179.182 177.584 -0.003 0.000 1.070 444 A CA 0.590 52.626 52.037 -0.003 0.000 0.770 444 A CB 0.499 19.498 19.000 -0.002 0.000 1.008 444 A HN 0.317 nan 8.150 nan 0.000 0.497 445 A N 1.804 124.623 122.820 -0.003 0.000 1.881 445 A HA -0.212 4.113 4.320 0.008 0.000 0.219 445 A C 1.888 179.471 177.584 -0.003 0.000 1.215 445 A CA 2.183 54.218 52.037 -0.003 0.000 0.648 445 A CB -0.949 18.050 19.000 -0.002 0.000 0.832 445 A HN 0.882 nan 8.150 nan 0.000 0.455 446 L N -1.134 120.088 121.223 -0.002 0.000 2.291 446 L HA -0.112 4.233 4.340 0.008 0.000 0.214 446 L C 2.541 179.410 176.870 -0.002 0.000 1.120 446 L CA 0.832 55.671 54.840 -0.002 0.000 0.799 446 L CB -0.494 41.565 42.059 -0.001 0.000 0.925 446 L HN 0.311 nan 8.230 nan 0.000 0.446 447 E N 0.602 120.801 120.200 -0.002 0.000 2.046 447 E HA -0.128 4.227 4.350 0.008 0.000 0.190 447 E C 2.309 178.907 176.600 -0.004 0.000 0.982 447 E CA 0.994 57.392 56.400 -0.003 0.000 0.800 447 E CB -0.076 29.622 29.700 -0.003 0.000 0.756 447 E HN 0.412 nan 8.360 nan 0.000 0.449 448 R N 0.409 120.907 120.500 -0.005 0.000 2.091 448 R HA -0.115 4.230 4.340 0.008 0.000 0.238 448 R C 2.350 178.647 176.300 -0.006 0.000 1.136 448 R CA 1.096 57.193 56.100 -0.006 0.000 0.959 448 R CB -0.166 30.130 30.300 -0.006 0.000 0.856 448 R HN 0.112 nan 8.270 nan 0.000 0.437 449 Q N 0.633 120.431 119.800 -0.004 0.000 2.167 449 Q HA -0.122 4.223 4.340 0.008 0.000 0.202 449 Q C 1.994 177.991 176.000 -0.004 0.000 0.970 449 Q CA 1.212 57.013 55.803 -0.004 0.000 0.855 449 Q CB -0.147 28.589 28.738 -0.003 0.000 0.911 449 Q HN 0.275 nan 8.270 nan 0.000 0.438 450 R N 0.023 120.521 120.500 -0.003 0.000 2.096 450 R HA -0.100 4.245 4.340 0.008 0.000 0.235 450 R C 2.223 178.521 176.300 -0.004 0.000 1.127 450 R CA 0.962 57.060 56.100 -0.003 0.000 0.968 450 R CB -0.171 30.128 30.300 -0.002 0.000 0.861 450 R HN 0.231 nan 8.270 nan 0.000 0.440 451 I N 0.303 120.870 120.570 -0.006 0.000 2.202 451 I HA -0.291 3.884 4.170 0.008 0.000 0.242 451 I C 2.076 178.188 176.117 -0.008 0.000 1.091 451 I CA 1.087 62.382 61.300 -0.008 0.000 1.368 451 I CB -0.181 37.813 38.000 -0.010 0.000 1.058 451 I HN 0.117 nan 8.210 nan 0.000 0.410 452 I N 0.825 121.390 120.570 -0.007 0.000 2.099 452 I HA -0.335 3.839 4.170 0.008 0.000 0.239 452 I C 2.108 178.222 176.117 -0.005 0.000 1.066 452 I CA 1.757 63.053 61.300 -0.007 0.000 1.324 452 I CB -0.555 37.441 38.000 -0.006 0.000 1.037 452 I HN 0.199 nan 8.210 nan 0.000 0.401 453 D N 0.539 120.936 120.400 -0.004 0.000 2.133 453 D HA -0.209 4.435 4.640 0.008 0.000 0.195 453 D C 1.865 178.163 176.300 -0.002 0.000 0.997 453 D CA 1.334 55.333 54.000 -0.002 0.000 0.840 453 D CB -0.492 40.307 40.800 -0.002 0.000 0.947 453 D HN 0.340 nan 8.370 nan 0.000 0.452 454 D N 0.047 120.446 120.400 -0.002 0.000 2.104 454 D HA -0.129 4.516 4.640 0.008 0.000 0.194 454 D C 2.175 178.474 176.300 -0.002 0.000 0.994 454 D CA 0.328 54.327 54.000 -0.002 0.000 0.830 454 D CB -0.292 40.507 40.800 -0.002 0.000 0.959 454 D HN 0.080 nan 8.370 nan 0.000 0.452 455 L N 1.255 122.475 121.223 -0.004 0.000 2.043 455 L HA -0.186 4.159 4.340 0.008 0.000 0.212 455 L C 2.179 179.048 176.870 -0.002 0.000 1.075 455 L CA 1.982 56.820 54.840 -0.003 0.000 0.752 455 L CB -1.137 40.919 42.059 -0.006 0.000 0.891 455 L HN -0.025 nan 8.230 nan 0.000 0.432 456 A N -0.936 121.882 122.820 -0.002 0.000 1.902 456 A HA -0.240 4.085 4.320 0.008 0.000 0.217 456 A C 2.346 179.929 177.584 -0.001 0.000 1.181 456 A CA 1.921 53.957 52.037 -0.001 0.000 0.623 456 A CB -0.464 18.535 19.000 -0.002 0.000 0.818 456 A HN 0.485 nan 8.150 nan 0.000 0.443 457 K N -0.121 120.279 120.400 -0.000 0.000 2.057 457 K HA -0.048 4.277 4.320 0.008 0.000 0.207 457 K C 1.777 178.378 176.600 0.001 0.000 1.049 457 K CA 1.609 57.896 56.287 0.001 0.000 0.931 457 K CB -0.341 32.160 32.500 0.002 0.000 0.714 457 K HN 0.556 nan 8.250 nan 0.000 0.440 458 I N 1.370 121.940 120.570 0.000 0.000 2.179 458 I HA -0.262 3.913 4.170 0.008 0.000 0.242 458 I C 2.033 178.149 176.117 -0.001 0.000 1.088 458 I CA 1.397 62.697 61.300 -0.000 0.000 1.357 458 I CB -0.653 37.347 38.000 0.000 0.000 1.051 458 I HN 0.249 nan 8.210 nan 0.000 0.409 459 E N 1.508 121.708 120.200 -0.000 0.000 2.085 459 E HA -0.210 4.145 4.350 0.008 0.000 0.194 459 E C 2.358 178.957 176.600 -0.002 0.000 0.994 459 E CA 1.517 57.917 56.400 -0.001 0.000 0.801 459 E CB -0.195 29.505 29.700 0.000 0.000 0.743 459 E HN 0.541 nan 8.360 nan 0.000 0.453 460 A N 1.573 124.392 122.820 -0.001 0.000 1.933 460 A HA -0.222 4.103 4.320 0.008 0.000 0.218 460 A C 2.006 179.589 177.584 -0.002 0.000 1.175 460 A CA 1.494 53.530 52.037 -0.002 0.000 0.628 460 A CB -0.388 18.612 19.000 -0.001 0.000 0.814 460 A HN 0.180 nan 8.150 nan 0.000 0.444 461 E N -0.333 119.866 120.200 -0.001 0.000 2.051 461 E HA -0.148 4.207 4.350 0.008 0.000 0.192 461 E C 1.842 178.441 176.600 -0.003 0.000 0.991 461 E CA 1.245 57.644 56.400 -0.000 0.000 0.799 461 E CB -0.304 29.396 29.700 0.001 0.000 0.748 461 E HN 0.662 nan 8.360 nan 0.000 0.449 462 I N 1.246 121.812 120.570 -0.005 0.000 2.151 462 I HA -0.367 3.808 4.170 0.008 0.000 0.243 462 I C 2.486 178.599 176.117 -0.008 0.000 1.080 462 I CA 1.322 62.617 61.300 -0.009 0.000 1.339 462 I CB -0.355 37.639 38.000 -0.009 0.000 1.039 462 I HN 0.126 nan 8.210 nan 0.000 0.409 463 A N 0.274 123.091 122.820 -0.006 0.000 1.873 463 A HA -0.356 3.968 4.320 0.008 0.000 0.218 463 A C 2.051 179.632 177.584 -0.006 0.000 1.193 463 A CA 2.540 54.573 52.037 -0.006 0.000 0.629 463 A CB -0.978 18.018 19.000 -0.005 0.000 0.826 463 A HN 0.487 nan 8.150 nan 0.000 0.447 464 D N -0.444 119.953 120.400 -0.005 0.000 2.149 464 D HA -0.128 4.517 4.640 0.008 0.000 0.198 464 D C 1.825 178.122 176.300 -0.005 0.000 0.990 464 D CA 1.327 55.325 54.000 -0.005 0.000 0.839 464 D CB -0.223 40.575 40.800 -0.003 0.000 0.948 464 D HN 0.448 nan 8.370 nan 0.000 0.460 465 L N 0.053 121.274 121.223 -0.004 0.000 2.017 465 L HA -0.118 4.227 4.340 0.008 0.000 0.208 465 L C 2.485 179.351 176.870 -0.006 0.000 1.073 465 L CA 1.312 56.150 54.840 -0.003 0.000 0.745 465 L CB -0.423 41.634 42.059 -0.002 0.000 0.894 465 L HN 0.057 nan 8.230 nan 0.000 0.432 466 E N -0.311 119.884 120.200 -0.008 0.000 2.160 466 E HA -0.265 4.090 4.350 0.008 0.000 0.195 466 E C 1.656 178.249 176.600 -0.011 0.000 0.991 466 E CA 1.302 57.696 56.400 -0.010 0.000 0.810 466 E CB -0.024 29.670 29.700 -0.010 0.000 0.742 466 E HN 0.387 nan 8.360 nan 0.000 0.466 467 D N 0.367 120.760 120.400 -0.011 0.000 2.097 467 D HA -0.113 4.532 4.640 0.008 0.000 0.197 467 D C 1.737 178.028 176.300 -0.015 0.000 0.984 467 D CA 0.873 54.865 54.000 -0.013 0.000 0.826 467 D CB 0.016 40.809 40.800 -0.012 0.000 0.973 467 D HN 0.098 nan 8.370 nan 0.000 0.460 468 I N 0.158 120.720 120.570 -0.014 0.000 2.208 468 I HA -0.237 3.938 4.170 0.008 0.000 0.245 468 I C 2.122 178.227 176.117 -0.020 0.000 1.097 468 I CA 0.455 61.744 61.300 -0.017 0.000 1.363 468 I CB -0.154 37.839 38.000 -0.012 0.000 1.051 468 I HN 0.148 nan 8.210 nan 0.000 0.413 469 L N 0.465 121.679 121.223 -0.015 0.000 2.131 469 L HA -0.176 4.169 4.340 0.008 0.000 0.210 469 L C 2.683 179.541 176.870 -0.020 0.000 1.092 469 L CA 2.111 56.941 54.840 -0.016 0.000 0.759 469 L CB -1.676 40.376 42.059 -0.011 0.000 0.903 469 L HN 0.277 nan 8.230 nan 0.000 0.435 470 A N -0.614 122.195 122.820 -0.019 0.000 1.975 470 A HA -0.075 4.250 4.320 0.008 0.000 0.215 470 A C 1.063 178.631 177.584 -0.026 0.000 1.170 470 A CA 0.576 52.600 52.037 -0.020 0.000 0.656 470 A CB -0.063 18.927 19.000 -0.017 0.000 0.821 470 A HN 0.258 nan 8.150 nan 0.000 0.449 471 K N 0.089 120.471 120.400 -0.030 0.000 2.389 471 K HA 0.366 4.691 4.320 0.008 0.000 0.261 471 K C -2.369 174.200 176.600 -0.051 0.000 1.014 471 K CA -2.004 54.261 56.287 -0.038 0.000 0.920 471 K CB 1.920 34.400 32.500 -0.033 0.000 1.149 471 K HN -0.055 nan 8.250 nan 0.000 0.444 472 P HA -0.188 nan 4.420 nan 0.000 0.220 472 P C 0.883 178.111 177.300 -0.120 0.000 1.148 472 P CA 1.015 64.057 63.100 -0.097 0.000 0.803 472 P CB 0.446 32.076 31.700 -0.118 0.000 0.782 473 E N -0.297 119.841 120.200 -0.103 0.000 2.152 473 E HA -0.115 4.239 4.350 0.008 0.000 0.192 473 E C 2.131 178.690 176.600 -0.068 0.000 0.983 473 E CA 0.875 57.217 56.400 -0.096 0.000 0.818 473 E CB -0.236 29.425 29.700 -0.065 0.000 0.758 473 E HN 0.006 nan 8.360 nan 0.000 0.467 474 R N -0.141 120.327 120.500 -0.055 0.000 2.066 474 R HA -0.106 4.239 4.340 0.008 0.000 0.232 474 R C 2.494 178.769 176.300 -0.042 0.000 1.131 474 R CA 1.751 57.826 56.100 -0.041 0.000 0.955 474 R CB -0.214 30.066 30.300 -0.033 0.000 0.851 474 R HN 0.305 nan 8.270 nan 0.000 0.432 475 Q N -0.033 119.737 119.800 -0.050 0.000 2.061 475 Q HA -0.183 4.162 4.340 0.008 0.000 0.204 475 Q C 2.194 178.163 176.000 -0.051 0.000 0.984 475 Q CA 1.622 57.396 55.803 -0.049 0.000 0.846 475 Q CB -0.155 28.548 28.738 -0.058 0.000 0.902 475 Q HN 0.237 nan 8.270 nan 0.000 0.421 476 R N -0.314 120.146 120.500 -0.067 0.000 2.105 476 R HA -0.127 4.218 4.340 0.008 0.000 0.239 476 R C 2.351 178.637 176.300 -0.024 0.000 1.135 476 R CA 1.261 57.327 56.100 -0.056 0.000 0.967 476 R CB -0.489 29.755 30.300 -0.094 0.000 0.861 476 R HN 0.386 nan 8.270 nan 0.000 0.442 477 G N 0.604 109.384 108.800 -0.033 0.000 2.422 477 G HA2 -0.189 3.776 3.960 0.008 0.000 0.218 477 G HA3 -0.189 3.776 3.960 0.008 0.000 0.218 477 G C 1.407 176.298 174.900 -0.015 0.000 1.140 477 G CA 0.339 45.422 45.100 -0.028 0.000 0.775 477 G HN 0.173 nan 8.290 nan 0.000 0.545 478 I N 0.791 121.354 120.570 -0.012 0.000 2.202 478 I HA -0.138 4.037 4.170 0.008 0.000 0.242 478 I C 2.925 179.053 176.117 0.018 0.000 1.091 478 I CA 1.147 62.447 61.300 -0.002 0.000 1.368 478 I CB -0.347 37.648 38.000 -0.008 0.000 1.058 478 I HN 0.174 nan 8.210 nan 0.000 0.410 479 V N 0.566 120.491 119.914 0.018 0.000 2.490 479 V HA -0.253 3.872 4.120 0.008 0.000 0.250 479 V C 2.592 178.763 176.094 0.128 0.000 1.061 479 V CA 1.826 64.152 62.300 0.044 0.000 1.064 479 V CB -0.695 31.130 31.823 0.003 0.000 0.670 479 V HN 0.396 nan 8.190 nan 0.000 0.461 480 R N -0.272 120.304 120.500 0.127 0.000 2.066 480 R HA -0.149 4.196 4.340 0.008 0.000 0.232 480 R C 2.121 178.479 176.300 0.098 0.000 1.131 480 R CA 2.157 58.368 56.100 0.186 0.000 0.955 480 R CB -0.484 29.830 30.300 0.023 0.000 0.851 480 R HN 0.612 nan 8.270 nan 0.000 0.432 481 D N 0.437 120.851 120.400 0.024 0.000 2.117 481 D HA -0.129 4.516 4.640 0.008 0.000 0.198 481 D C 1.784 178.120 176.300 0.061 0.000 0.982 481 D CA 1.183 55.186 54.000 0.005 0.000 0.828 481 D CB -0.108 40.685 40.800 -0.011 0.000 0.967 481 D HN 0.414 nan 8.370 nan 0.000 0.464 482 E N 0.143 120.390 120.200 0.080 0.000 2.072 482 E HA -0.140 4.214 4.350 0.008 0.000 0.191 482 E C 2.075 178.758 176.600 0.138 0.000 0.985 482 E CA 0.294 56.749 56.400 0.091 0.000 0.801 482 E CB -0.050 29.694 29.700 0.073 0.000 0.750 482 E HN 0.085 nan 8.360 nan 0.000 0.452 483 L N 1.095 122.437 121.223 0.199 0.000 2.083 483 L HA -0.105 4.240 4.340 0.008 0.000 0.209 483 L C 2.197 179.249 176.870 0.303 0.000 1.083 483 L CA 1.858 56.845 54.840 0.245 0.000 0.752 483 L CB -0.637 41.589 42.059 0.278 0.000 0.899 483 L HN 0.024 nan 8.230 nan 0.000 0.433 484 A N -0.899 122.150 122.820 0.381 0.000 1.902 484 A HA -0.275 4.050 4.320 0.008 0.000 0.217 484 A C 2.299 179.973 177.584 0.150 0.000 1.181 484 A CA 1.819 54.044 52.037 0.314 0.000 0.623 484 A CB -0.709 18.332 19.000 0.068 0.000 0.818 484 A HN 0.573 nan 8.150 nan 0.000 0.443 485 E N -0.333 119.928 120.200 0.102 0.000 2.058 485 E HA -0.183 4.172 4.350 0.008 0.000 0.194 485 E C 1.823 178.453 176.600 0.050 0.000 0.997 485 E CA 1.434 57.868 56.400 0.057 0.000 0.801 485 E CB -0.244 29.488 29.700 0.053 0.000 0.746 485 E HN 0.679 nan 8.360 nan 0.000 0.450 486 I N -0.038 120.590 120.570 0.097 0.000 2.179 486 I HA -0.271 3.904 4.170 0.008 0.000 0.242 486 I C 2.203 178.361 176.117 0.069 0.000 1.088 486 I CA 0.761 62.134 61.300 0.122 0.000 1.357 486 I CB -0.101 37.990 38.000 0.151 0.000 1.051 486 I HN 0.067 nan 8.210 nan 0.000 0.409 487 V N 0.356 120.309 119.914 0.067 0.000 2.515 487 V HA -0.263 3.862 4.120 0.008 0.000 0.250 487 V C 1.992 178.095 176.094 0.015 0.000 1.058 487 V CA 1.726 64.048 62.300 0.035 0.000 1.064 487 V CB -0.679 31.184 31.823 0.067 0.000 0.675 487 V HN 0.405 nan 8.190 nan 0.000 0.461 488 D N -0.212 120.195 120.400 0.012 0.000 2.144 488 D HA -0.132 4.513 4.640 0.008 0.000 0.200 488 D C 2.383 178.632 176.300 -0.085 0.000 0.978 488 D CA 1.197 55.186 54.000 -0.018 0.000 0.833 488 D CB -0.039 40.755 40.800 -0.010 0.000 0.961 488 D HN 0.329 nan 8.370 nan 0.000 0.470 489 R N -0.585 119.807 120.500 -0.180 0.000 2.080 489 R HA -0.012 4.333 4.340 0.008 0.000 0.222 489 R C 1.608 177.602 176.300 -0.511 0.000 1.107 489 R CA 0.863 56.723 56.100 -0.401 0.000 0.980 489 R CB 0.241 30.174 30.300 -0.612 0.000 0.879 489 R HN 0.294 nan 8.270 nan 0.000 0.439 490 H N -1.697 117.352 119.070 -0.034 0.000 2.755 490 H HA 0.225 4.786 4.556 0.008 0.000 0.273 490 H C 0.598 175.913 175.328 -0.021 0.000 1.055 490 H CA 0.270 56.290 56.048 -0.046 0.000 1.191 490 H CB 0.401 30.093 29.762 -0.117 0.000 1.536 490 H HN 0.159 nan 8.280 nan 0.000 0.529 491 G N 2.047 110.873 108.800 0.044 0.000 2.554 491 G HA2 0.255 4.220 3.960 0.008 0.000 0.238 491 G HA3 0.255 4.220 3.960 0.008 0.000 0.238 491 G C -0.282 174.670 174.900 0.087 0.000 1.259 491 G CA -0.091 45.041 45.100 0.053 0.000 0.843 491 G HN 0.344 nan 8.290 nan 0.000 0.582 492 D N -0.461 120.012 120.400 0.122 0.000 2.596 492 D HA 0.308 4.953 4.640 0.008 0.000 0.262 492 D C -0.954 175.381 176.300 0.057 0.000 1.210 492 D CA -0.878 53.170 54.000 0.081 0.000 0.873 492 D CB 0.610 41.453 40.800 0.071 0.000 1.408 492 D HN 0.200 nan 8.370 nan 0.000 0.441 493 D N -0.173 120.243 120.400 0.027 0.000 2.378 493 D HA 0.128 4.773 4.640 0.008 0.000 0.238 493 D C 0.476 176.778 176.300 0.004 0.000 1.180 493 D CA 0.047 54.056 54.000 0.015 0.000 0.895 493 D CB 0.623 41.427 40.800 0.006 0.000 1.192 493 D HN 0.370 nan 8.370 nan 0.000 0.438 494 R N 1.187 121.687 120.500 -0.001 0.000 2.594 494 R HA 0.113 4.458 4.340 0.008 0.000 0.272 494 R C 0.764 177.047 176.300 -0.028 0.000 1.074 494 R CA 0.071 56.159 56.100 -0.019 0.000 1.105 494 R CB 0.684 30.973 30.300 -0.018 0.000 1.008 494 R HN 0.404 nan 8.270 nan 0.000 0.472 495 R N 1.319 121.791 120.500 -0.047 0.000 2.140 495 R HA 0.105 4.450 4.340 0.008 0.000 0.200 495 R C 0.105 176.395 176.300 -0.017 0.000 1.069 495 R CA 0.449 56.529 56.100 -0.033 0.000 1.088 495 R CB 0.142 30.416 30.300 -0.044 0.000 1.012 495 R HN 0.559 nan 8.270 nan 0.000 0.500 496 T N 3.181 117.718 114.554 -0.029 0.000 2.851 496 T HA 0.222 4.576 4.350 0.008 0.000 0.298 496 T C 0.013 174.706 174.700 -0.012 0.000 0.977 496 T CA -0.009 62.093 62.100 0.004 0.000 1.126 496 T CB 0.830 69.710 68.868 0.021 0.000 0.916 496 T HN 0.092 nan 8.240 nan 0.000 0.529 497 R N 2.695 123.197 120.500 0.003 0.000 2.346 497 R HA 0.495 4.840 4.340 0.008 0.000 0.311 497 R C -0.451 175.847 176.300 -0.005 0.000 0.983 497 R CA -0.702 55.396 56.100 -0.004 0.000 0.880 497 R CB 1.050 31.349 30.300 -0.001 0.000 1.100 497 R HN 0.540 nan 8.270 nan 0.000 0.453 498 I N 3.985 124.548 120.570 -0.011 0.000 2.371 498 I HA 0.219 4.394 4.170 0.008 0.000 0.290 498 I C 0.133 176.243 176.117 -0.013 0.000 1.028 498 I CA -0.033 61.259 61.300 -0.014 0.000 1.345 498 I CB 0.832 38.821 38.000 -0.018 0.000 1.407 498 I HN 0.422 nan 8.210 nan 0.000 0.501 499 I N 6.131 126.691 120.570 -0.017 0.000 2.405 499 I HA 0.268 4.443 4.170 0.008 0.000 0.280 499 I C 1.168 177.273 176.117 -0.020 0.000 1.027 499 I CA -0.254 61.035 61.300 -0.017 0.000 1.161 499 I CB 1.778 39.765 38.000 -0.021 0.000 1.300 499 I HN 0.762 nan 8.210 nan 0.000 0.463 500 A N 5.046 127.857 122.820 -0.016 0.000 2.019 500 A HA 0.047 4.371 4.320 0.008 0.000 0.219 500 A C 1.673 179.247 177.584 -0.016 0.000 1.164 500 A CA 1.207 53.235 52.037 -0.016 0.000 0.644 500 A CB -0.179 18.815 19.000 -0.011 0.000 0.805 500 A HN 0.740 nan 8.150 nan 0.000 0.449 501 A N 0.000 122.811 122.820 -0.014 0.000 2.254 501 A HA 0.000 4.325 4.320 0.008 0.000 0.244 501 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 501 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 501 A HN 0.000 nan 8.150 nan 0.000 0.486