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 1wyu_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFPLIFERSR KGRRGLKLVK AVPKAEDLIP KEHLREVPPR LPEVDELTLV DATA SEQUENCE RHYTGLSRRQ VGVDTTFYPL GSCTMKYNPK LHEEAARLFA DLHPYQDPRT DATA SEQUENCE AQGALRLMWE LGEYLKALTG MDAITLEPAA GAHGELTGIL IIRAYHEDRG DATA SEQUENCE EGRTRRVVLV PDSAHGSNPA TASMAGYQVR EIPSGPEGEV DLEALKRELG DATA SEQUENCE PHVAALMLTN PNTLGLFERR ILEISRLCKE AGVQLYYDGA NLNAIMGWAR DATA SEQUENCE PGDMGFDVVH LNLHKTFTVP HGGGGPGSGP VGVKAHLAPY LPVPLVERGE DATA SEQUENCE EGFYLDFDRP KSIGRVRSFY GNFLALVRAW AYIRTLGLEG LKKAAALAVL DATA SEQUENCE NARYLKELLK EKGYRVPYDG PSMHEFVAQP PEGFRALDLA KGLLELGFHP DATA SEQUENCE PTVYFPLIVK EALMVEPTET EAKETLEAFA EAMGALLKKP KEWLENAPYS DATA SEQUENCE TPVRRLDELR ANKHPKLTYF DEG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.725 174.600 0.208 0.000 1.055 2 S CA 0.000 58.269 58.200 0.115 0.000 1.107 2 S CB 0.000 63.242 63.200 0.069 0.000 0.593 3 F N 5.113 125.068 119.950 0.008 0.000 2.630 3 F HA 0.573 5.100 4.527 0.001 0.000 0.325 3 F C -2.286 173.526 175.800 0.020 0.000 1.184 3 F CA -1.148 56.854 58.000 0.002 0.000 1.011 3 F CB 1.560 40.548 39.000 -0.020 0.000 1.268 3 F HN 0.515 nan 8.300 nan 0.000 0.480 4 P HA 0.215 nan 4.420 nan 0.000 0.269 4 P C -0.692 176.528 177.300 -0.132 0.000 1.209 4 P CA -0.202 62.752 63.100 -0.243 0.000 0.776 4 P CB 1.308 32.835 31.700 -0.289 0.000 0.876 5 L N 2.398 123.599 121.223 -0.037 0.000 2.395 5 L HA 0.099 4.439 4.340 0.001 0.000 0.269 5 L C 2.166 178.864 176.870 -0.287 0.000 1.133 5 L CA -0.530 54.300 54.840 -0.015 0.000 0.812 5 L CB 0.429 42.520 42.059 0.054 0.000 1.125 5 L HN 0.337 nan 8.230 nan 0.000 0.452 6 I N 1.217 121.437 120.570 -0.583 0.000 2.335 6 I HA -0.277 3.893 4.170 0.001 0.000 0.251 6 I C 1.747 177.391 176.117 -0.788 0.000 1.129 6 I CA 1.722 62.408 61.300 -1.024 0.000 1.402 6 I CB -0.185 37.070 38.000 -1.242 0.000 1.069 6 I HN 0.488 nan 8.210 nan 0.000 0.424 7 F N 0.736 120.380 119.950 -0.511 0.000 2.293 7 F HA -0.082 4.446 4.527 0.001 0.000 0.300 7 F C 2.358 177.895 175.800 -0.438 0.000 1.086 7 F CA 1.163 58.808 58.000 -0.590 0.000 1.375 7 F CB -0.749 37.493 39.000 -1.264 0.000 1.045 7 F HN 0.157 nan 8.300 nan 0.000 0.516 8 E N -0.118 119.944 120.200 -0.231 0.000 2.285 8 E HA -0.056 4.295 4.350 0.001 0.000 0.194 8 E C 1.985 178.516 176.600 -0.115 0.000 0.997 8 E CA 0.297 56.640 56.400 -0.095 0.000 0.845 8 E CB -0.093 29.582 29.700 -0.042 0.000 0.782 8 E HN 0.420 nan 8.360 nan 0.000 0.491 9 R N 0.702 121.083 120.500 -0.198 0.000 2.240 9 R HA 0.109 4.449 4.340 0.001 0.000 0.203 9 R C 0.776 176.995 176.300 -0.134 0.000 1.011 9 R CA -0.025 55.967 56.100 -0.180 0.000 1.007 9 R CB 0.198 30.343 30.300 -0.258 0.000 0.911 9 R HN -0.090 nan 8.270 nan 0.000 0.468 10 S N 0.985 116.609 115.700 -0.127 0.000 2.573 10 S HA 0.156 4.626 4.470 0.001 0.000 0.277 10 S C 0.163 174.747 174.600 -0.026 0.000 1.346 10 S CA 0.094 58.253 58.200 -0.068 0.000 1.034 10 S CB 0.604 63.789 63.200 -0.025 0.000 0.879 10 S HN 0.124 nan 8.310 nan 0.000 0.528 11 R N 1.810 122.302 120.500 -0.013 0.000 2.533 11 R HA 0.256 4.597 4.340 0.001 0.000 0.288 11 R C -0.658 175.648 176.300 0.011 0.000 1.039 11 R CA -0.752 55.348 56.100 0.000 0.000 0.909 11 R CB 1.411 31.707 30.300 -0.008 0.000 1.195 11 R HN 0.648 nan 8.270 nan 0.000 0.438 12 K N 0.719 121.131 120.400 0.020 0.000 2.504 12 K HA -0.015 4.306 4.320 0.001 0.000 0.278 12 K C 0.824 177.433 176.600 0.016 0.000 1.025 12 K CA 1.850 58.151 56.287 0.023 0.000 1.093 12 K CB 0.081 32.596 32.500 0.025 0.000 0.873 12 K HN 0.802 nan 8.250 nan 0.000 0.483 13 G N 3.360 112.170 108.800 0.016 0.000 2.212 13 G HA2 -0.363 3.598 3.960 0.001 0.000 0.266 13 G HA3 -0.363 3.598 3.960 0.001 0.000 0.266 13 G C 0.207 175.112 174.900 0.008 0.000 0.978 13 G CA 0.543 45.650 45.100 0.012 0.000 0.632 13 G HN 0.728 nan 8.290 nan 0.000 0.537 14 R N 0.684 121.187 120.500 0.006 0.000 2.537 14 R HA 0.444 4.785 4.340 0.001 0.000 0.280 14 R C 0.231 176.531 176.300 0.001 0.000 1.058 14 R CA -0.178 55.923 56.100 0.001 0.000 1.057 14 R CB 0.325 30.621 30.300 -0.006 0.000 0.973 14 R HN 0.136 nan 8.270 nan 0.000 0.438 15 R N 2.083 122.584 120.500 0.001 0.000 2.668 15 R HA 0.394 4.734 4.340 0.001 0.000 0.279 15 R C 0.082 176.383 176.300 0.002 0.000 0.976 15 R CA -0.383 55.719 56.100 0.003 0.000 0.978 15 R CB 1.860 32.163 30.300 0.005 0.000 1.133 15 R HN 0.938 nan 8.270 nan 0.000 0.484 16 G N 1.233 110.035 108.800 0.003 0.000 3.157 16 G HA2 0.284 4.244 3.960 0.001 0.000 0.206 16 G HA3 0.284 4.244 3.960 0.001 0.000 0.206 16 G C -0.210 174.694 174.900 0.008 0.000 1.903 16 G CA -0.510 44.593 45.100 0.005 0.000 0.771 16 G HN 0.311 nan 8.290 nan 0.000 0.750 17 L N 1.017 122.245 121.223 0.009 0.000 2.456 17 L HA 0.298 4.638 4.340 0.001 0.000 0.272 17 L C -0.281 176.594 176.870 0.008 0.000 1.189 17 L CA 0.323 55.168 54.840 0.008 0.000 0.846 17 L CB 0.690 42.753 42.059 0.008 0.000 1.111 17 L HN 0.307 nan 8.230 nan 0.000 0.475 18 K N 4.819 125.224 120.400 0.007 0.000 2.579 18 K HA 0.334 4.655 4.320 0.001 0.000 0.225 18 K C 0.135 176.739 176.600 0.006 0.000 0.992 18 K CA -0.248 56.043 56.287 0.007 0.000 1.018 18 K CB 1.180 33.684 32.500 0.006 0.000 1.249 18 K HN 0.528 nan 8.250 nan 0.000 0.489 19 L N 1.109 122.336 121.223 0.006 0.000 2.607 19 L HA 0.182 4.522 4.340 0.001 0.000 0.228 19 L C 0.044 176.918 176.870 0.005 0.000 1.123 19 L CA -0.081 54.762 54.840 0.006 0.000 0.890 19 L CB 0.448 42.511 42.059 0.006 0.000 1.103 19 L HN 0.180 nan 8.230 nan 0.000 0.468 20 V N -0.120 119.798 119.914 0.006 0.000 2.444 20 V HA 0.205 4.325 4.120 0.001 0.000 0.294 20 V C 0.671 176.768 176.094 0.005 0.000 1.022 20 V CA -0.611 61.693 62.300 0.006 0.000 0.850 20 V CB 2.059 33.886 31.823 0.006 0.000 0.992 20 V HN -0.001 nan 8.190 nan 0.000 0.426 21 K N 4.381 124.783 120.400 0.004 0.000 1.991 21 K HA 0.207 4.528 4.320 0.001 0.000 0.207 21 K C 0.887 177.489 176.600 0.004 0.000 1.045 21 K CA 1.549 57.838 56.287 0.004 0.000 0.937 21 K CB -0.008 32.494 32.500 0.003 0.000 0.720 21 K HN 0.815 nan 8.250 nan 0.000 0.438 22 A N 1.065 123.887 122.820 0.004 0.000 2.394 22 A HA 0.430 4.750 4.320 0.001 0.000 0.333 22 A C -1.001 176.586 177.584 0.005 0.000 1.397 22 A CA -0.728 51.312 52.037 0.004 0.000 0.884 22 A CB 0.645 19.647 19.000 0.003 0.000 1.147 22 A HN 0.029 nan 8.150 nan 0.000 0.505 23 V N 5.635 125.552 119.914 0.005 0.000 2.446 23 V HA 0.172 4.293 4.120 0.001 0.000 0.276 23 V C -1.134 174.963 176.094 0.006 0.000 1.030 23 V CA -0.745 61.559 62.300 0.006 0.000 1.033 23 V CB 0.051 31.878 31.823 0.007 0.000 0.993 23 V HN 0.879 nan 8.190 nan 0.000 0.477 24 P HA 0.269 nan 4.420 nan 0.000 0.274 24 P C -0.643 176.661 177.300 0.007 0.000 1.246 24 P CA -0.679 62.424 63.100 0.006 0.000 0.795 24 P CB 0.917 32.620 31.700 0.005 0.000 1.006 25 K N 0.606 121.010 120.400 0.007 0.000 2.258 25 K HA 0.317 4.637 4.320 0.001 0.000 0.284 25 K C 1.211 177.817 176.600 0.009 0.000 1.051 25 K CA -0.190 56.102 56.287 0.008 0.000 0.923 25 K CB 1.394 33.898 32.500 0.007 0.000 1.046 25 K HN 0.524 nan 8.250 nan 0.000 0.474 26 A N 4.362 127.188 122.820 0.011 0.000 1.903 26 A HA -0.275 4.046 4.320 0.001 0.000 0.219 26 A C 1.758 179.351 177.584 0.015 0.000 1.191 26 A CA 2.326 54.371 52.037 0.014 0.000 0.638 26 A CB -0.531 18.479 19.000 0.016 0.000 0.823 26 A HN 0.895 nan 8.150 nan 0.000 0.451 27 E N -0.491 119.718 120.200 0.014 0.000 2.171 27 E HA -0.260 4.090 4.350 0.001 0.000 0.197 27 E C 0.770 177.378 176.600 0.014 0.000 0.997 27 E CA 1.460 57.869 56.400 0.015 0.000 0.810 27 E CB -0.528 29.180 29.700 0.012 0.000 0.738 27 E HN 0.578 nan 8.360 nan 0.000 0.467 28 D N -0.017 120.389 120.400 0.011 0.000 2.347 28 D HA -0.001 4.639 4.640 0.001 0.000 0.215 28 D C 1.500 177.804 176.300 0.007 0.000 0.976 28 D CA 0.523 54.528 54.000 0.008 0.000 0.884 28 D CB 0.421 41.225 40.800 0.006 0.000 0.915 28 D HN 0.253 nan 8.370 nan 0.000 0.526 29 L N -0.359 120.869 121.223 0.008 0.000 2.653 29 L HA 0.325 4.666 4.340 0.001 0.000 0.230 29 L C 0.635 177.507 176.870 0.004 0.000 1.055 29 L CA 0.451 55.293 54.840 0.004 0.000 0.880 29 L CB 0.619 42.680 42.059 0.002 0.000 1.195 29 L HN -0.140 nan 8.230 nan 0.000 0.492 30 I N 2.166 122.744 120.570 0.014 0.000 2.465 30 I HA 0.296 4.467 4.170 0.001 0.000 0.291 30 I C -2.202 173.946 176.117 0.051 0.000 1.014 30 I CA -1.767 59.547 61.300 0.023 0.000 1.093 30 I CB 2.460 40.476 38.000 0.028 0.000 1.267 30 I HN -0.132 nan 8.210 nan 0.000 0.431 31 P HA 0.044 nan 4.420 nan 0.000 0.266 31 P C 0.060 177.421 177.300 0.102 0.000 1.195 31 P CA -0.265 62.898 63.100 0.105 0.000 0.768 31 P CB 1.171 32.975 31.700 0.173 0.000 0.838 32 K N 2.808 123.240 120.400 0.054 0.000 2.089 32 K HA -0.217 4.104 4.320 0.001 0.000 0.210 32 K C 1.970 178.577 176.600 0.012 0.000 1.048 32 K CA 1.925 58.230 56.287 0.030 0.000 0.926 32 K CB -0.456 32.052 32.500 0.013 0.000 0.714 32 K HN 0.581 nan 8.250 nan 0.000 0.448 33 E N -0.565 119.622 120.200 -0.023 0.000 2.265 33 E HA -0.234 4.116 4.350 0.001 0.000 0.196 33 E C 1.210 177.709 176.600 -0.169 0.000 0.996 33 E CA 1.351 57.683 56.400 -0.112 0.000 0.832 33 E CB -0.401 29.191 29.700 -0.181 0.000 0.756 33 E HN 0.532 nan 8.360 nan 0.000 0.491 34 H N 0.318 119.389 119.070 0.001 0.000 2.563 34 H HA 0.273 4.830 4.556 0.001 0.000 0.264 34 H C 0.719 176.048 175.328 0.002 0.000 0.957 34 H CA -0.038 56.011 56.048 0.002 0.000 1.173 34 H CB 0.505 30.270 29.762 0.003 0.000 1.420 34 H HN 0.080 nan 8.280 nan 0.000 0.551 35 L N 1.933 123.215 121.223 0.099 0.000 2.416 35 L HA 0.123 4.463 4.340 0.001 0.000 0.272 35 L C 1.105 177.995 176.870 0.034 0.000 1.161 35 L CA -0.064 54.811 54.840 0.059 0.000 0.845 35 L CB 0.969 43.053 42.059 0.041 0.000 1.119 35 L HN -0.036 nan 8.230 nan 0.000 0.464 36 R N 1.759 122.277 120.500 0.030 0.000 2.442 36 R HA -0.019 4.322 4.340 0.001 0.000 0.291 36 R C 0.639 176.944 176.300 0.008 0.000 1.069 36 R CA -0.140 55.970 56.100 0.016 0.000 1.022 36 R CB 0.816 31.125 30.300 0.016 0.000 0.976 36 R HN 0.623 nan 8.270 nan 0.000 0.443 37 E N 2.845 123.045 120.200 -0.000 0.000 2.075 37 E HA 0.033 4.383 4.350 0.001 0.000 0.190 37 E C -0.414 176.181 176.600 -0.008 0.000 0.969 37 E CA 0.700 57.098 56.400 -0.004 0.000 0.815 37 E CB 0.484 30.178 29.700 -0.009 0.000 0.776 37 E HN 0.390 nan 8.360 nan 0.000 0.457 38 V N 3.425 123.331 119.914 -0.014 0.000 2.350 38 V HA 0.339 4.460 4.120 0.001 0.000 0.276 38 V C -2.268 173.814 176.094 -0.021 0.000 1.028 38 V CA -1.832 60.455 62.300 -0.022 0.000 0.860 38 V CB 1.019 32.820 31.823 -0.036 0.000 0.990 38 V HN 0.160 nan 8.190 nan 0.000 0.453 39 P HA 0.157 nan 4.420 nan 0.000 0.267 39 P C -2.392 174.898 177.300 -0.018 0.000 1.200 39 P CA -0.740 62.356 63.100 -0.006 0.000 0.772 39 P CB -0.103 31.598 31.700 0.003 0.000 0.855 40 P HA 0.133 nan 4.420 nan 0.000 0.271 40 P C -0.445 176.861 177.300 0.009 0.000 1.216 40 P CA -0.101 62.995 63.100 -0.006 0.000 0.776 40 P CB 0.779 32.497 31.700 0.030 0.000 0.881 41 R N 1.981 122.456 120.500 -0.042 0.000 4.576 41 R HA 0.192 4.532 4.340 0.001 0.000 0.185 41 R C 0.040 176.511 176.300 0.285 0.000 1.837 41 R CA -0.534 55.586 56.100 0.033 0.000 1.520 41 R CB -0.632 29.497 30.300 -0.286 0.000 1.403 41 R HN 0.359 nan 8.270 nan 0.000 0.831 42 L N 2.187 123.545 121.223 0.225 0.000 2.439 42 L HA 0.313 4.654 4.340 0.001 0.000 0.261 42 L C -1.562 175.439 176.870 0.218 0.000 1.153 42 L CA -2.419 52.578 54.840 0.262 0.000 0.808 42 L CB 0.105 42.250 42.059 0.143 0.000 1.126 42 L HN 0.229 nan 8.230 nan 0.000 0.460 43 P HA 0.112 nan 4.420 nan 0.000 0.272 43 P C -1.220 176.069 177.300 -0.017 0.000 1.223 43 P CA -0.309 62.769 63.100 -0.037 0.000 0.784 43 P CB 0.538 32.042 31.700 -0.326 0.000 0.923 44 E N 0.669 120.855 120.200 -0.024 0.000 2.346 44 E HA 0.367 4.717 4.350 0.001 0.000 0.239 44 E C -0.499 176.076 176.600 -0.040 0.000 0.943 44 E CA -0.687 55.705 56.400 -0.014 0.000 0.751 44 E CB 1.231 30.937 29.700 0.011 0.000 1.241 44 E HN 0.279 nan 8.360 nan 0.000 0.423 45 V N -0.622 119.262 119.914 -0.050 0.000 2.962 45 V HA 0.490 4.610 4.120 0.001 0.000 0.313 45 V C -0.182 175.895 176.094 -0.028 0.000 1.099 45 V CA -1.190 61.076 62.300 -0.057 0.000 0.971 45 V CB 2.126 33.889 31.823 -0.102 0.000 1.028 45 V HN 0.436 nan 8.190 nan 0.000 0.430 46 D N 1.096 121.484 120.400 -0.021 0.000 2.398 46 D HA 0.111 4.751 4.640 0.001 0.000 0.247 46 D C 0.676 176.979 176.300 0.005 0.000 1.227 46 D CA -0.142 53.855 54.000 -0.005 0.000 0.980 46 D CB 1.830 42.628 40.800 -0.004 0.000 1.106 46 D HN 0.816 nan 8.370 nan 0.000 0.493 47 E N -0.602 119.606 120.200 0.014 0.000 2.106 47 E HA -0.128 4.223 4.350 0.001 0.000 0.192 47 E C 2.028 178.650 176.600 0.035 0.000 0.984 47 E CA 0.262 56.678 56.400 0.027 0.000 0.806 47 E CB 0.037 29.751 29.700 0.023 0.000 0.750 47 E HN 0.466 nan 8.360 nan 0.000 0.458 48 L N 0.559 121.797 121.223 0.026 0.000 2.046 48 L HA -0.165 4.175 4.340 0.001 0.000 0.208 48 L C 2.215 179.106 176.870 0.035 0.000 1.077 48 L CA 1.584 56.442 54.840 0.030 0.000 0.747 48 L CB -0.401 41.669 42.059 0.019 0.000 0.896 48 L HN 0.258 nan 8.230 nan 0.000 0.432 49 T N 0.292 114.856 114.554 0.018 0.000 2.746 49 T HA -0.220 4.131 4.350 0.001 0.000 0.267 49 T C 1.756 176.479 174.700 0.039 0.000 1.039 49 T CA 1.508 63.611 62.100 0.005 0.000 1.142 49 T CB -0.265 68.582 68.868 -0.035 0.000 0.866 49 T HN 0.245 nan 8.240 nan 0.000 0.444 50 L N 1.275 122.533 121.223 0.059 0.000 2.012 50 L HA -0.088 4.252 4.340 0.001 0.000 0.210 50 L C 2.422 179.437 176.870 0.242 0.000 1.073 50 L CA 1.552 56.482 54.840 0.149 0.000 0.748 50 L CB -0.620 41.524 42.059 0.142 0.000 0.891 50 L HN 0.056 nan 8.230 nan 0.000 0.431 51 V N -0.106 119.904 119.914 0.160 0.000 2.295 51 V HA -0.297 3.824 4.120 0.001 0.000 0.246 51 V C 2.730 178.913 176.094 0.149 0.000 1.049 51 V CA 2.225 64.616 62.300 0.152 0.000 1.024 51 V CB -0.691 31.187 31.823 0.092 0.000 0.648 51 V HN 0.459 nan 8.190 nan 0.000 0.447 52 R N -1.126 119.444 120.500 0.116 0.000 2.115 52 R HA -0.170 4.171 4.340 0.001 0.000 0.230 52 R C 2.309 178.699 176.300 0.150 0.000 1.111 52 R CA 1.638 57.803 56.100 0.108 0.000 0.976 52 R CB -0.441 29.901 30.300 0.069 0.000 0.870 52 R HN 0.667 nan 8.270 nan 0.000 0.445 53 H N -0.211 118.873 119.070 0.022 0.000 2.270 53 H HA -0.160 4.396 4.556 0.001 0.000 0.299 53 H C 1.455 176.780 175.328 -0.005 0.000 1.077 53 H CA 1.966 57.989 56.048 -0.041 0.000 1.294 53 H CB -0.292 29.299 29.762 -0.286 0.000 1.371 53 H HN 0.135 nan 8.280 nan 0.000 0.491 54 Y N -0.164 120.174 120.300 0.064 0.000 2.293 54 Y HA -0.114 4.436 4.550 0.001 0.000 0.291 54 Y C 2.844 178.723 175.900 -0.034 0.000 1.137 54 Y CA 1.523 59.605 58.100 -0.031 0.000 1.202 54 Y CB -0.483 38.001 38.460 0.040 0.000 0.990 54 Y HN 0.267 nan 8.280 nan 0.000 0.537 55 T N -0.900 113.737 114.554 0.139 0.000 2.777 55 T HA -0.133 4.217 4.350 0.001 0.000 0.266 55 T C 2.299 177.009 174.700 0.017 0.000 1.040 55 T CA 1.390 63.537 62.100 0.078 0.000 1.141 55 T CB -0.850 68.066 68.868 0.080 0.000 0.868 55 T HN 0.556 nan 8.240 nan 0.000 0.444 56 G N 1.273 110.100 108.800 0.045 0.000 2.422 56 G HA2 -0.122 3.838 3.960 0.001 0.000 0.218 56 G HA3 -0.122 3.838 3.960 0.001 0.000 0.218 56 G C 1.502 176.149 174.900 -0.421 0.000 1.146 56 G CA 0.400 45.492 45.100 -0.013 0.000 0.769 56 G HN 0.425 nan 8.290 nan 0.000 0.547 57 L N 1.435 122.401 121.223 -0.429 0.000 2.093 57 L HA -0.103 4.238 4.340 0.001 0.000 0.208 57 L C 3.324 180.039 176.870 -0.259 0.000 1.085 57 L CA 1.480 56.015 54.840 -0.508 0.000 0.755 57 L CB -0.381 41.466 42.059 -0.353 0.000 0.904 57 L HN 0.458 nan 8.230 nan 0.000 0.435 58 S N -0.206 115.421 115.700 -0.122 0.000 2.399 58 S HA -0.197 4.273 4.470 0.001 0.000 0.231 58 S C 1.987 176.544 174.600 -0.072 0.000 1.022 58 S CA 0.751 58.917 58.200 -0.056 0.000 0.983 58 S CB -0.340 62.858 63.200 -0.003 0.000 0.803 58 S HN 0.372 nan 8.310 nan 0.000 0.480 59 R N 0.733 121.170 120.500 -0.106 0.000 2.276 59 R HA 0.235 4.575 4.340 0.001 0.000 0.203 59 R C 1.497 177.727 176.300 -0.116 0.000 1.017 59 R CA 0.583 56.631 56.100 -0.087 0.000 1.010 59 R CB -0.046 30.211 30.300 -0.070 0.000 0.900 59 R HN 0.386 nan 8.270 nan 0.000 0.469 60 R N 0.023 120.411 120.500 -0.188 0.000 2.609 60 R HA 0.118 4.459 4.340 0.001 0.000 0.326 60 R C -0.356 175.880 176.300 -0.107 0.000 1.090 60 R CA -0.107 55.884 56.100 -0.183 0.000 1.072 60 R CB 0.496 30.598 30.300 -0.329 0.000 1.330 60 R HN -0.060 nan 8.270 nan 0.000 0.572 61 Q N 0.506 120.270 119.800 -0.060 0.000 2.416 61 Q HA 0.405 4.745 4.340 0.001 0.000 0.281 61 Q C -1.269 174.754 176.000 0.037 0.000 1.067 61 Q CA -0.844 54.956 55.803 -0.005 0.000 0.809 61 Q CB 2.219 30.952 28.738 -0.009 0.000 1.418 61 Q HN 0.038 nan 8.270 nan 0.000 0.411 62 V N -0.369 119.602 119.914 0.096 0.000 2.960 62 V HA 1.118 5.239 4.120 0.001 0.000 0.315 62 V C -0.121 176.114 176.094 0.236 0.000 1.087 62 V CA 0.034 62.424 62.300 0.150 0.000 0.982 62 V CB 1.523 33.438 31.823 0.154 0.000 1.039 62 V HN 0.889 nan 8.190 nan 0.000 0.437 63 G N -0.051 108.909 108.800 0.267 0.000 2.663 63 G HA2 0.485 4.446 3.960 0.001 0.000 0.299 63 G HA3 0.485 4.446 3.960 0.001 0.000 0.299 63 G C -0.004 175.008 174.900 0.187 0.000 1.372 63 G CA 0.092 45.283 45.100 0.152 0.000 0.781 63 G HN 0.906 nan 8.290 nan 0.000 0.491 64 V N 0.264 120.164 119.914 -0.023 0.000 2.469 64 V HA -0.112 4.009 4.120 0.001 0.000 0.251 64 V C 2.394 178.577 176.094 0.149 0.000 1.064 64 V CA 2.401 64.756 62.300 0.092 0.000 1.066 64 V CB -0.432 31.399 31.823 0.013 0.000 0.667 64 V HN 0.653 nan 8.190 nan 0.000 0.461 65 D N 0.075 120.546 120.400 0.118 0.000 2.263 65 D HA -0.110 4.530 4.640 0.001 0.000 0.208 65 D C 2.189 178.547 176.300 0.097 0.000 0.971 65 D CA 1.798 55.870 54.000 0.120 0.000 0.867 65 D CB 0.004 40.861 40.800 0.095 0.000 0.929 65 D HN 0.691 nan 8.370 nan 0.000 0.492 66 T N -5.099 109.522 114.554 0.111 0.000 2.955 66 T HA 0.191 4.541 4.350 0.001 0.000 0.251 66 T C 0.635 175.395 174.700 0.101 0.000 1.002 66 T CA -0.078 62.075 62.100 0.089 0.000 0.970 66 T CB 0.743 69.656 68.868 0.075 0.000 1.091 66 T HN -0.144 nan 8.240 nan 0.000 0.495 67 T N 1.902 116.556 114.554 0.166 0.000 2.916 67 T HA 0.521 4.871 4.350 0.001 0.000 0.305 67 T C -1.658 173.206 174.700 0.272 0.000 1.119 67 T CA -0.706 61.494 62.100 0.167 0.000 1.008 67 T CB 1.781 70.697 68.868 0.080 0.000 1.129 67 T HN 0.159 nan 8.240 nan 0.000 0.480 68 F N 2.905 122.909 119.950 0.091 0.000 2.541 68 F HA 0.342 4.869 4.527 0.001 0.000 0.378 68 F C -0.825 174.999 175.800 0.040 0.000 1.068 68 F CA -1.122 56.932 58.000 0.090 0.000 1.199 68 F CB -0.093 38.981 39.000 0.123 0.000 1.091 68 F HN 0.563 nan 8.300 nan 0.000 0.555 69 Y N 8.030 128.129 120.300 -0.334 0.000 2.747 69 Y HA 0.304 4.855 4.550 0.001 0.000 0.362 69 Y C -1.908 173.614 175.900 -0.630 0.000 1.026 69 Y CA -2.296 55.512 58.100 -0.487 0.000 1.135 69 Y CB 0.565 38.796 38.460 -0.382 0.000 1.175 69 Y HN 0.415 nan 8.280 nan 0.000 0.643 70 P HA -0.001 nan 4.420 nan 0.000 0.238 70 P C -0.438 176.642 177.300 -0.367 0.000 1.714 70 P CA 0.442 63.097 63.100 -0.742 0.000 0.908 70 P CB -0.261 30.721 31.700 -1.196 0.000 1.893 71 L N 0.752 121.851 121.223 -0.208 0.000 2.385 71 L HA 0.256 4.596 4.340 0.001 0.000 0.281 71 L C 1.472 178.276 176.870 -0.110 0.000 1.106 71 L CA -0.370 54.403 54.840 -0.113 0.000 0.856 71 L CB 0.284 42.307 42.059 -0.059 0.000 1.186 71 L HN 0.132 nan 8.230 nan 0.000 0.453 72 G N 1.291 110.026 108.800 -0.108 0.000 2.432 72 G HA2 0.175 4.135 3.960 0.001 0.000 0.239 72 G HA3 0.175 4.135 3.960 0.001 0.000 0.239 72 G C 0.732 175.627 174.900 -0.008 0.000 1.291 72 G CA 0.082 45.127 45.100 -0.092 0.000 0.863 72 G HN 0.744 nan 8.290 nan 0.000 0.560 73 S N -0.407 115.303 115.700 0.017 0.000 3.382 73 S HA -0.240 4.231 4.470 0.001 0.000 0.293 73 S C 1.379 175.986 174.600 0.012 0.000 1.262 73 S CA 1.006 59.237 58.200 0.052 0.000 0.969 73 S CB -1.482 61.763 63.200 0.075 0.000 1.136 73 S HN 0.907 nan 8.310 nan 0.000 0.635 74 C N -0.216 119.087 119.300 0.005 0.000 3.730 74 C HA 0.330 4.791 4.460 0.001 0.000 0.397 74 C C 1.022 176.052 174.990 0.066 0.000 1.468 74 C CA 0.404 59.433 59.018 0.017 0.000 1.931 74 C CB -0.319 27.373 27.740 -0.080 0.000 2.773 74 C HN 0.739 nan 8.230 nan 0.000 0.692 75 T N 2.850 117.423 114.554 0.031 0.000 3.357 75 T HA -0.163 4.188 4.350 0.001 0.000 0.422 75 T C 0.101 174.834 174.700 0.055 0.000 0.768 75 T CA 0.659 62.788 62.100 0.049 0.000 2.153 75 T CB -0.841 68.053 68.868 0.042 0.000 1.688 75 T HN 0.406 nan 8.240 nan 0.000 0.659 76 M N 1.927 121.498 119.600 -0.048 0.000 3.706 76 M HA 0.109 4.590 4.480 0.001 0.000 0.204 76 M C 1.018 177.325 176.300 0.011 0.000 1.455 76 M CA 0.358 55.585 55.300 -0.120 0.000 1.659 76 M CB -0.902 31.546 32.600 -0.253 0.000 1.076 76 M HN 0.516 nan 8.290 nan 0.000 0.577 77 K N -0.365 120.068 120.400 0.056 0.000 2.098 77 K HA 0.243 4.563 4.320 0.001 0.000 0.244 77 K C -0.253 176.399 176.600 0.087 0.000 1.014 77 K CA -0.769 55.564 56.287 0.077 0.000 0.917 77 K CB 0.767 33.291 32.500 0.040 0.000 1.072 77 K HN 0.110 nan 8.250 nan 0.000 0.477 78 Y N 1.679 121.979 120.300 -0.001 0.000 2.712 78 Y HA -0.017 4.533 4.550 0.001 0.000 0.333 78 Y C -0.969 174.892 175.900 -0.065 0.000 1.225 78 Y CA -0.018 58.071 58.100 -0.018 0.000 1.499 78 Y CB 0.127 38.582 38.460 -0.008 0.000 1.288 78 Y HN 0.633 nan 8.280 nan 0.000 0.575 79 N N 8.186 126.464 118.700 -0.703 0.000 2.527 79 N HA 0.269 5.010 4.740 0.001 0.000 0.236 79 N C -2.892 171.904 175.510 -1.190 0.000 0.999 79 N CA -1.605 51.034 53.050 -0.684 0.000 0.935 79 N CB 0.692 38.995 38.487 -0.307 0.000 1.132 79 N HN 0.402 nan 8.380 nan 0.000 0.511 80 P HA -0.025 nan 4.420 nan 0.000 0.261 80 P C 0.229 177.235 177.300 -0.489 0.000 1.183 80 P CA -0.120 62.411 63.100 -0.948 0.000 0.761 80 P CB 1.103 32.332 31.700 -0.785 0.000 0.785 81 K N 2.632 122.932 120.400 -0.167 0.000 2.211 81 K HA -0.141 4.179 4.320 0.001 0.000 0.204 81 K C 1.769 178.368 176.600 -0.002 0.000 1.047 81 K CA 0.931 57.197 56.287 -0.033 0.000 0.935 81 K CB -1.123 31.414 32.500 0.062 0.000 0.728 81 K HN 0.343 nan 8.250 nan 0.000 0.452 82 L N 0.568 121.788 121.223 -0.005 0.000 2.043 82 L HA -0.255 4.086 4.340 0.001 0.000 0.212 82 L C 1.686 178.669 176.870 0.188 0.000 1.075 82 L CA 1.965 56.859 54.840 0.090 0.000 0.752 82 L CB -0.525 41.605 42.059 0.119 0.000 0.891 82 L HN 0.404 nan 8.230 nan 0.000 0.432 83 H N -1.236 117.851 119.070 0.029 0.000 2.456 83 H HA -0.080 4.476 4.556 0.001 0.000 0.296 83 H C 1.784 177.122 175.328 0.017 0.000 1.079 83 H CA 0.720 56.784 56.048 0.026 0.000 1.322 83 H CB 0.232 29.984 29.762 -0.017 0.000 1.388 83 H HN 0.424 nan 8.280 nan 0.000 0.538 84 E N 0.847 121.120 120.200 0.122 0.000 2.152 84 E HA -0.142 4.208 4.350 0.001 0.000 0.192 84 E C 2.090 178.736 176.600 0.077 0.000 0.983 84 E CA 0.733 57.175 56.400 0.071 0.000 0.818 84 E CB 0.013 29.735 29.700 0.037 0.000 0.758 84 E HN 0.471 nan 8.360 nan 0.000 0.467 85 E N 1.065 121.318 120.200 0.089 0.000 2.152 85 E HA -0.014 4.336 4.350 0.001 0.000 0.192 85 E C 1.817 178.482 176.600 0.110 0.000 0.983 85 E CA 1.104 57.555 56.400 0.084 0.000 0.818 85 E CB -0.186 29.562 29.700 0.080 0.000 0.758 85 E HN 0.144 nan 8.360 nan 0.000 0.467 86 A N 0.908 123.814 122.820 0.143 0.000 1.877 86 A HA -0.032 4.289 4.320 0.001 0.000 0.216 86 A C 2.456 180.162 177.584 0.204 0.000 1.186 86 A CA 2.063 54.205 52.037 0.175 0.000 0.620 86 A CB -1.046 18.052 19.000 0.165 0.000 0.822 86 A HN 0.375 nan 8.150 nan 0.000 0.443 87 A N -0.437 122.461 122.820 0.131 0.000 1.933 87 A HA -0.158 4.162 4.320 0.001 0.000 0.218 87 A C 2.243 179.930 177.584 0.171 0.000 1.175 87 A CA 1.625 53.736 52.037 0.123 0.000 0.628 87 A CB -0.527 18.497 19.000 0.041 0.000 0.814 87 A HN 0.543 nan 8.150 nan 0.000 0.444 88 R N -0.749 119.818 120.500 0.112 0.000 2.127 88 R HA -0.138 4.202 4.340 0.001 0.000 0.238 88 R C 1.427 177.757 176.300 0.050 0.000 1.134 88 R CA 1.350 57.493 56.100 0.072 0.000 0.975 88 R CB -0.349 29.977 30.300 0.044 0.000 0.865 88 R HN 0.377 nan 8.270 nan 0.000 0.447 89 L N -0.137 121.113 121.223 0.045 0.000 2.353 89 L HA -0.082 4.258 4.340 0.001 0.000 0.220 89 L C 0.865 177.499 176.870 -0.394 0.000 1.133 89 L CA 1.548 56.285 54.840 -0.171 0.000 0.798 89 L CB -0.262 41.657 42.059 -0.234 0.000 0.922 89 L HN 0.142 nan 8.230 nan 0.000 0.445 90 F N -2.271 117.707 119.950 0.045 0.000 2.735 90 F HA 0.366 4.894 4.527 0.001 0.000 0.308 90 F C 1.796 177.643 175.800 0.080 0.000 1.112 90 F CA 0.184 58.242 58.000 0.097 0.000 1.235 90 F CB -0.715 38.446 39.000 0.268 0.000 1.027 90 F HN -0.073 nan 8.300 nan 0.000 0.528 91 A N -0.607 122.304 122.820 0.151 0.000 1.902 91 A HA -0.139 4.181 4.320 0.001 0.000 0.217 91 A C 1.151 178.762 177.584 0.045 0.000 1.181 91 A CA 1.493 53.584 52.037 0.090 0.000 0.623 91 A CB -0.392 18.636 19.000 0.046 0.000 0.818 91 A HN 0.126 nan 8.150 nan 0.000 0.443 92 D N 0.418 120.830 120.400 0.021 0.000 2.896 92 D HA 0.416 5.057 4.640 0.001 0.000 0.240 92 D C -0.771 175.529 176.300 0.000 0.000 1.193 92 D CA 0.383 54.383 54.000 0.001 0.000 0.983 92 D CB 0.083 40.877 40.800 -0.010 0.000 1.074 92 D HN 0.283 nan 8.370 nan 0.000 0.496 93 L N 0.647 121.867 121.223 -0.006 0.000 2.386 93 L HA 0.279 4.619 4.340 0.001 0.000 0.271 93 L C -0.139 176.693 176.870 -0.063 0.000 0.993 93 L CA -0.848 53.977 54.840 -0.026 0.000 0.819 93 L CB 2.939 44.964 42.059 -0.057 0.000 1.294 93 L HN 0.172 nan 8.230 nan 0.000 0.414 94 H N 5.071 124.070 119.070 -0.119 0.000 2.467 94 H HA 0.286 4.842 4.556 0.001 0.000 0.326 94 H C -1.947 173.267 175.328 -0.191 0.000 1.094 94 H CA -1.826 54.118 56.048 -0.172 0.000 1.253 94 H CB 2.499 32.202 29.762 -0.100 0.000 1.439 94 H HN 0.360 nan 8.280 nan 0.000 0.479 95 P HA -0.157 nan 4.420 nan 0.000 0.221 95 P C 0.143 177.534 177.300 0.152 0.000 1.145 95 P CA 1.175 64.089 63.100 -0.309 0.000 0.795 95 P CB 0.173 31.236 31.700 -1.062 0.000 0.775 96 Y N 0.011 120.587 120.300 0.459 0.000 2.555 96 Y HA 0.198 4.748 4.550 0.001 0.000 0.259 96 Y C 1.491 177.495 175.900 0.174 0.000 1.179 96 Y CA -1.353 56.951 58.100 0.340 0.000 1.230 96 Y CB -0.938 37.708 38.460 0.309 0.000 1.146 96 Y HN 0.167 nan 8.280 nan 0.000 0.526 97 Q N -0.039 119.929 119.800 0.280 0.000 2.394 97 Q HA 0.099 4.440 4.340 0.001 0.000 0.248 97 Q C -0.403 175.663 176.000 0.110 0.000 0.992 97 Q CA -0.737 55.137 55.803 0.117 0.000 0.888 97 Q CB 0.780 29.563 28.738 0.076 0.000 1.257 97 Q HN 0.145 nan 8.270 nan 0.000 0.462 98 D N 2.784 123.222 120.400 0.063 0.000 2.570 98 D HA -0.054 4.587 4.640 0.001 0.000 0.243 98 D C -1.371 174.962 176.300 0.055 0.000 1.171 98 D CA -1.255 52.777 54.000 0.054 0.000 0.879 98 D CB 0.901 41.718 40.800 0.028 0.000 1.143 98 D HN 0.379 nan 8.370 nan 0.000 0.511 99 P HA -0.198 nan 4.420 nan 0.000 0.220 99 P C 0.937 178.267 177.300 0.050 0.000 1.144 99 P CA 0.998 64.133 63.100 0.058 0.000 0.800 99 P CB 0.192 31.937 31.700 0.076 0.000 0.772 100 R N -0.184 120.340 120.500 0.039 0.000 2.235 100 R HA -0.007 4.334 4.340 0.001 0.000 0.213 100 R C 1.767 178.085 176.300 0.029 0.000 1.059 100 R CA 1.635 57.753 56.100 0.031 0.000 0.997 100 R CB -0.560 29.749 30.300 0.015 0.000 0.884 100 R HN 0.338 nan 8.270 nan 0.000 0.462 101 T N -4.078 110.492 114.554 0.027 0.000 3.134 101 T HA 0.357 4.707 4.350 0.001 0.000 0.260 101 T C 0.783 175.494 174.700 0.019 0.000 1.027 101 T CA 0.074 62.185 62.100 0.019 0.000 0.913 101 T CB 1.081 69.957 68.868 0.013 0.000 1.046 101 T HN 0.073 nan 8.240 nan 0.000 0.553 102 A N 0.489 123.322 122.820 0.023 0.000 2.594 102 A HA 0.386 4.707 4.320 0.001 0.000 0.292 102 A C 1.750 179.345 177.584 0.019 0.000 1.026 102 A CA -0.413 51.628 52.037 0.006 0.000 0.983 102 A CB 0.100 19.085 19.000 -0.024 0.000 1.233 102 A HN 0.209 nan 8.150 nan 0.000 0.519 103 Q N -0.007 119.828 119.800 0.059 0.000 2.226 103 Q HA -0.133 4.207 4.340 0.001 0.000 0.204 103 Q C 1.972 178.017 176.000 0.075 0.000 0.975 103 Q CA 1.748 57.618 55.803 0.113 0.000 0.866 103 Q CB -0.353 28.473 28.738 0.145 0.000 0.915 103 Q HN 0.692 nan 8.270 nan 0.000 0.440 104 G N 0.586 109.427 108.800 0.068 0.000 2.404 104 G HA2 -0.145 3.816 3.960 0.001 0.000 0.215 104 G HA3 -0.145 3.816 3.960 0.001 0.000 0.215 104 G C 1.550 176.490 174.900 0.066 0.000 1.174 104 G CA 1.044 46.195 45.100 0.086 0.000 0.780 104 G HN 0.455 nan 8.290 nan 0.000 0.537 105 A N 0.556 123.420 122.820 0.074 0.000 1.898 105 A HA 0.116 4.436 4.320 0.001 0.000 0.216 105 A C 2.339 179.869 177.584 -0.091 0.000 1.181 105 A CA 1.175 53.197 52.037 -0.025 0.000 0.620 105 A CB -0.340 18.419 19.000 -0.401 0.000 0.819 105 A HN 0.273 nan 8.150 nan 0.000 0.442 106 L N -0.243 120.901 121.223 -0.131 0.000 2.093 106 L HA -0.101 4.239 4.340 0.001 0.000 0.208 106 L C 2.550 179.175 176.870 -0.409 0.000 1.085 106 L CA 2.082 56.827 54.840 -0.159 0.000 0.755 106 L CB -1.363 40.674 42.059 -0.036 0.000 0.904 106 L HN 0.589 nan 8.230 nan 0.000 0.435 107 R N 0.248 120.385 120.500 -0.606 0.000 2.081 107 R HA -0.194 4.147 4.340 0.001 0.000 0.235 107 R C 2.457 178.466 176.300 -0.485 0.000 1.131 107 R CA 1.411 56.856 56.100 -1.090 0.000 0.960 107 R CB -0.345 29.608 30.300 -0.578 0.000 0.856 107 R HN 0.289 nan 8.270 nan 0.000 0.436 108 L N 0.523 121.533 121.223 -0.356 0.000 2.042 108 L HA -0.196 4.144 4.340 0.001 0.000 0.210 108 L C 2.444 179.157 176.870 -0.261 0.000 1.076 108 L CA 1.635 56.201 54.840 -0.457 0.000 0.749 108 L CB -0.131 41.516 42.059 -0.685 0.000 0.893 108 L HN 0.347 nan 8.230 nan 0.000 0.432 109 M N -1.884 117.630 119.600 -0.144 0.000 2.086 109 M HA -0.271 4.210 4.480 0.001 0.000 0.261 109 M C 2.106 178.341 176.300 -0.110 0.000 1.067 109 M CA 2.297 57.552 55.300 -0.076 0.000 1.116 109 M CB -0.647 31.961 32.600 0.014 0.000 1.348 109 M HN 0.507 nan 8.290 nan 0.000 0.407 110 W N 1.731 122.848 121.300 -0.307 0.000 2.355 110 W HA -0.184 4.476 4.660 0.001 0.000 0.309 110 W C 2.052 178.409 176.519 -0.270 0.000 1.206 110 W CA 1.808 59.000 57.345 -0.256 0.000 1.284 110 W CB -0.241 29.059 29.460 -0.266 0.000 1.145 110 W HN 0.199 nan 8.180 nan 0.000 0.502 111 E N -0.069 119.986 120.200 -0.241 0.000 2.058 111 E HA -0.291 4.059 4.350 0.001 0.000 0.194 111 E C 2.043 177.987 176.600 -1.093 0.000 0.997 111 E CA 1.654 57.684 56.400 -0.616 0.000 0.801 111 E CB -0.843 28.820 29.700 -0.062 0.000 0.746 111 E HN 0.258 nan 8.360 nan 0.000 0.450 112 L N 1.000 121.941 121.223 -0.470 0.000 2.042 112 L HA -0.086 4.255 4.340 0.001 0.000 0.210 112 L C 2.202 178.832 176.870 -0.400 0.000 1.076 112 L CA 2.248 56.898 54.840 -0.317 0.000 0.749 112 L CB -0.910 41.106 42.059 -0.072 0.000 0.893 112 L HN 0.110 nan 8.230 nan 0.000 0.432 113 G N -1.140 107.408 108.800 -0.420 0.000 2.440 113 G HA2 -0.235 3.726 3.960 0.001 0.000 0.218 113 G HA3 -0.235 3.726 3.960 0.001 0.000 0.218 113 G C 1.421 176.053 174.900 -0.447 0.000 1.154 113 G CA 0.705 45.578 45.100 -0.378 0.000 0.767 113 G HN 0.438 nan 8.290 nan 0.000 0.552 114 E N 0.304 120.084 120.200 -0.700 0.000 2.072 114 E HA -0.092 4.259 4.350 0.001 0.000 0.191 114 E C 2.297 178.720 176.600 -0.295 0.000 0.985 114 E CA 0.756 56.791 56.400 -0.607 0.000 0.801 114 E CB -0.431 28.718 29.700 -0.920 0.000 0.750 114 E HN 0.545 nan 8.360 nan 0.000 0.452 115 Y N 0.971 121.103 120.300 -0.280 0.000 2.181 115 Y HA -0.103 4.447 4.550 0.001 0.000 0.288 115 Y C 2.505 178.292 175.900 -0.188 0.000 1.146 115 Y CA 0.477 58.446 58.100 -0.218 0.000 1.164 115 Y CB -1.081 37.242 38.460 -0.229 0.000 0.982 115 Y HN -0.026 nan 8.280 nan 0.000 0.515 116 L N -0.235 120.941 121.223 -0.078 0.000 2.093 116 L HA -0.200 4.140 4.340 0.001 0.000 0.208 116 L C 2.303 179.120 176.870 -0.089 0.000 1.085 116 L CA 1.392 56.160 54.840 -0.119 0.000 0.755 116 L CB -0.518 41.419 42.059 -0.204 0.000 0.904 116 L HN 0.154 nan 8.230 nan 0.000 0.435 117 K N 0.075 120.404 120.400 -0.118 0.000 2.148 117 K HA -0.099 4.222 4.320 0.001 0.000 0.204 117 K C 2.233 178.791 176.600 -0.071 0.000 1.050 117 K CA 1.157 57.382 56.287 -0.102 0.000 0.942 117 K CB -0.130 32.292 32.500 -0.131 0.000 0.724 117 K HN 0.273 nan 8.250 nan 0.000 0.446 118 A N 1.280 124.066 122.820 -0.058 0.000 1.898 118 A HA -0.103 4.218 4.320 0.001 0.000 0.216 118 A C 2.050 179.614 177.584 -0.032 0.000 1.181 118 A CA 1.146 53.160 52.037 -0.038 0.000 0.620 118 A CB -0.501 18.487 19.000 -0.019 0.000 0.819 118 A HN 0.150 nan 8.150 nan 0.000 0.442 119 L N -0.179 121.035 121.223 -0.015 0.000 2.217 119 L HA -0.098 4.243 4.340 0.001 0.000 0.211 119 L C 2.666 179.529 176.870 -0.013 0.000 1.107 119 L CA 1.645 56.488 54.840 0.006 0.000 0.783 119 L CB -0.345 41.761 42.059 0.079 0.000 0.919 119 L HN 0.659 nan 8.230 nan 0.000 0.442 120 T N -4.893 109.639 114.554 -0.037 0.000 3.014 120 T HA 0.230 4.580 4.350 0.001 0.000 0.250 120 T C 1.421 176.068 174.700 -0.088 0.000 1.060 120 T CA 0.435 62.486 62.100 -0.081 0.000 1.040 120 T CB 0.628 69.444 68.868 -0.086 0.000 0.971 120 T HN 0.350 nan 8.240 nan 0.000 0.497 121 G N 1.951 110.715 108.800 -0.060 0.000 2.160 121 G HA2 -0.186 3.774 3.960 0.001 0.000 0.244 121 G HA3 -0.186 3.774 3.960 0.001 0.000 0.244 121 G C -0.036 174.838 174.900 -0.043 0.000 1.022 121 G CA 0.204 45.276 45.100 -0.046 0.000 0.741 121 G HN 0.453 nan 8.290 nan 0.000 0.508 122 M N -0.077 119.490 119.600 -0.055 0.000 2.444 122 M HA 0.408 4.888 4.480 0.001 0.000 0.319 122 M C 0.882 177.153 176.300 -0.049 0.000 1.183 122 M CA -0.603 54.665 55.300 -0.053 0.000 1.032 122 M CB 0.975 33.534 32.600 -0.069 0.000 1.569 122 M HN 0.007 nan 8.290 nan 0.000 0.468 123 D N 0.530 120.905 120.400 -0.042 0.000 2.323 123 D HA 0.270 4.910 4.640 0.001 0.000 0.218 123 D C 0.108 176.381 176.300 -0.044 0.000 0.973 123 D CA 0.661 54.641 54.000 -0.033 0.000 0.890 123 D CB 0.621 41.412 40.800 -0.015 0.000 1.011 123 D HN 0.591 nan 8.370 nan 0.000 0.499 124 A N 0.288 123.076 122.820 -0.055 0.000 2.498 124 A HA 0.730 5.050 4.320 0.001 0.000 0.298 124 A C -1.253 176.289 177.584 -0.069 0.000 1.075 124 A CA -0.562 51.440 52.037 -0.058 0.000 0.714 124 A CB 2.047 21.017 19.000 -0.049 0.000 1.299 124 A HN 0.097 nan 8.150 nan 0.000 0.407 125 I N 0.313 120.837 120.570 -0.077 0.000 2.827 125 I HA 0.624 4.795 4.170 0.001 0.000 0.298 125 I C -0.792 175.283 176.117 -0.070 0.000 1.235 125 I CA -0.155 61.099 61.300 -0.078 0.000 1.021 125 I CB 2.472 40.408 38.000 -0.106 0.000 1.259 125 I HN 0.707 nan 8.210 nan 0.000 0.427 126 T N 6.486 121.008 114.554 -0.052 0.000 2.807 126 T HA 0.524 4.874 4.350 0.001 0.000 0.279 126 T C 0.273 174.952 174.700 -0.034 0.000 0.993 126 T CA -0.500 61.575 62.100 -0.042 0.000 0.970 126 T CB 1.026 69.877 68.868 -0.028 0.000 0.950 126 T HN 0.549 nan 8.240 nan 0.000 0.441 127 L N 3.699 124.907 121.223 -0.026 0.000 2.667 127 L HA 0.365 4.705 4.340 0.001 0.000 0.232 127 L C 2.212 179.098 176.870 0.026 0.000 1.138 127 L CA -0.032 54.799 54.840 -0.014 0.000 0.921 127 L CB -0.025 42.020 42.059 -0.025 0.000 1.180 127 L HN 0.733 nan 8.230 nan 0.000 0.487 128 E N 1.627 121.846 120.200 0.031 0.000 2.047 128 E HA -0.039 4.311 4.350 0.001 0.000 0.191 128 E C -1.362 175.277 176.600 0.065 0.000 0.987 128 E CA 0.064 56.499 56.400 0.058 0.000 0.799 128 E CB -0.420 29.309 29.700 0.048 0.000 0.752 128 E HN 0.215 nan 8.360 nan 0.000 0.449 129 P HA -0.101 nan 4.420 nan 0.000 0.264 129 P C -0.571 176.850 177.300 0.202 0.000 1.183 129 P CA 0.646 63.783 63.100 0.062 0.000 0.763 129 P CB 1.193 32.846 31.700 -0.080 0.000 0.807 130 A N 2.347 125.407 122.820 0.399 0.000 2.208 130 A HA 0.429 4.750 4.320 0.001 0.000 0.209 130 A C 0.901 178.504 177.584 0.030 0.000 1.161 130 A CA 1.264 53.374 52.037 0.120 0.000 0.782 130 A CB -0.343 18.649 19.000 -0.013 0.000 0.816 130 A HN 0.779 nan 8.150 nan 0.000 0.477 131 A N -3.517 119.365 122.820 0.104 0.000 2.490 131 A HA 0.525 4.846 4.320 0.001 0.000 0.292 131 A C 1.019 178.669 177.584 0.110 0.000 1.047 131 A CA 0.098 52.187 52.037 0.086 0.000 0.632 131 A CB -0.659 18.323 19.000 -0.029 0.000 1.323 131 A HN 0.832 nan 8.150 nan 0.000 0.448 132 G N 0.108 108.987 108.800 0.133 0.000 2.491 132 G HA2 0.078 4.038 3.960 0.001 0.000 0.218 132 G HA3 0.078 4.038 3.960 0.001 0.000 0.218 132 G C 1.618 176.277 174.900 -0.400 0.000 1.180 132 G CA 2.156 47.157 45.100 -0.164 0.000 0.774 132 G HN 1.930 nan 8.290 nan 0.000 0.562 133 A N -0.435 122.297 122.820 -0.146 0.000 1.972 133 A HA -0.099 4.221 4.320 0.001 0.000 0.219 133 A C 2.076 179.651 177.584 -0.014 0.000 1.169 133 A CA 1.875 53.858 52.037 -0.090 0.000 0.635 133 A CB -0.766 18.233 19.000 -0.003 0.000 0.810 133 A HN 0.636 nan 8.150 nan 0.000 0.446 134 H N -0.969 118.044 119.070 -0.096 0.000 2.389 134 H HA -0.080 4.476 4.556 0.001 0.000 0.299 134 H C 2.282 177.578 175.328 -0.053 0.000 1.081 134 H CA 0.795 56.809 56.048 -0.057 0.000 1.345 134 H CB -0.020 29.720 29.762 -0.037 0.000 1.393 134 H HN 0.501 nan 8.280 nan 0.000 0.520 135 G N 0.261 109.027 108.800 -0.056 0.000 2.408 135 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 135 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 135 G C 1.480 176.382 174.900 0.002 0.000 1.150 135 G CA 0.564 45.630 45.100 -0.056 0.000 0.776 135 G HN 0.466 nan 8.290 nan 0.000 0.542 136 E N -0.325 119.807 120.200 -0.113 0.000 2.038 136 E HA -0.145 4.205 4.350 0.001 0.000 0.195 136 E C 2.381 178.928 176.600 -0.087 0.000 1.000 136 E CA 1.002 57.348 56.400 -0.089 0.000 0.803 136 E CB -0.219 29.376 29.700 -0.175 0.000 0.750 136 E HN 0.334 nan 8.360 nan 0.000 0.448 137 L N 1.073 122.268 121.223 -0.048 0.000 2.012 137 L HA -0.188 4.152 4.340 0.001 0.000 0.210 137 L C 2.240 179.102 176.870 -0.012 0.000 1.073 137 L CA 2.008 56.838 54.840 -0.016 0.000 0.748 137 L CB -0.822 41.252 42.059 0.025 0.000 0.891 137 L HN 0.057 nan 8.230 nan 0.000 0.431 138 T N -0.462 114.064 114.554 -0.047 0.000 2.684 138 T HA -0.154 4.196 4.350 0.001 0.000 0.267 138 T C 1.680 176.414 174.700 0.057 0.000 1.036 138 T CA 1.477 63.556 62.100 -0.035 0.000 1.148 138 T CB -1.030 67.781 68.868 -0.094 0.000 0.863 138 T HN 0.611 nan 8.240 nan 0.000 0.436 139 G N 1.440 110.324 108.800 0.140 0.000 2.402 139 G HA2 -0.121 3.840 3.960 0.001 0.000 0.216 139 G HA3 -0.121 3.840 3.960 0.001 0.000 0.216 139 G C 1.437 176.450 174.900 0.188 0.000 1.162 139 G CA 0.332 45.589 45.100 0.262 0.000 0.777 139 G HN 0.382 nan 8.290 nan 0.000 0.539 140 I N 0.380 120.997 120.570 0.079 0.000 2.394 140 I HA -0.008 4.163 4.170 0.001 0.000 0.251 140 I C 2.529 178.742 176.117 0.161 0.000 1.136 140 I CA 0.565 61.922 61.300 0.095 0.000 1.425 140 I CB -0.804 37.222 38.000 0.043 0.000 1.079 140 I HN 0.065 nan 8.210 nan 0.000 0.425 141 L N 0.393 121.673 121.223 0.095 0.000 2.141 141 L HA -0.075 4.265 4.340 0.001 0.000 0.209 141 L C 2.405 179.314 176.870 0.066 0.000 1.094 141 L CA 1.473 56.352 54.840 0.065 0.000 0.763 141 L CB -0.687 41.392 42.059 0.034 0.000 0.908 141 L HN 0.118 nan 8.230 nan 0.000 0.437 142 I N -1.130 119.489 120.570 0.081 0.000 2.202 142 I HA -0.317 3.853 4.170 0.001 0.000 0.242 142 I C 2.311 178.426 176.117 -0.002 0.000 1.091 142 I CA 1.237 62.583 61.300 0.077 0.000 1.368 142 I CB -0.138 37.927 38.000 0.107 0.000 1.058 142 I HN 0.146 nan 8.210 nan 0.000 0.410 143 I N 0.375 120.974 120.570 0.048 0.000 2.286 143 I HA -0.313 3.858 4.170 0.001 0.000 0.248 143 I C 2.750 178.911 176.117 0.073 0.000 1.115 143 I CA 1.261 62.572 61.300 0.018 0.000 1.392 143 I CB -0.389 37.671 38.000 0.100 0.000 1.065 143 I HN 0.221 nan 8.210 nan 0.000 0.418 144 R N 1.344 121.958 120.500 0.190 0.000 2.075 144 R HA -0.144 4.196 4.340 0.001 0.000 0.232 144 R C 2.374 178.687 176.300 0.021 0.000 1.126 144 R CA 1.502 57.735 56.100 0.222 0.000 0.963 144 R CB -0.247 30.107 30.300 0.090 0.000 0.858 144 R HN 0.310 nan 8.270 nan 0.000 0.435 145 A N 0.187 122.944 122.820 -0.105 0.000 1.933 145 A HA -0.218 4.102 4.320 0.001 0.000 0.218 145 A C 2.002 179.244 177.584 -0.570 0.000 1.175 145 A CA 1.336 53.220 52.037 -0.255 0.000 0.628 145 A CB -0.883 17.990 19.000 -0.211 0.000 0.814 145 A HN 0.637 nan 8.150 nan 0.000 0.444 146 Y N 0.340 120.113 120.300 -0.879 0.000 2.097 146 Y HA -0.279 4.272 4.550 0.001 0.000 0.282 146 Y C 2.555 178.257 175.900 -0.330 0.000 1.152 146 Y CA 2.326 59.938 58.100 -0.813 0.000 1.136 146 Y CB -0.497 37.632 38.460 -0.552 0.000 0.975 146 Y HN 0.480 nan 8.280 nan 0.000 0.498 147 H N 0.316 119.317 119.070 -0.115 0.000 2.353 147 H HA -0.116 4.441 4.556 0.001 0.000 0.300 147 H C 2.089 177.340 175.328 -0.128 0.000 1.090 147 H CA 1.872 57.842 56.048 -0.130 0.000 1.327 147 H CB -0.337 29.457 29.762 0.053 0.000 1.383 147 H HN 0.574 nan 8.280 nan 0.000 0.508 148 E N 0.186 120.403 120.200 0.027 0.000 2.110 148 E HA -0.168 4.182 4.350 0.001 0.000 0.193 148 E C 1.801 178.387 176.600 -0.024 0.000 0.988 148 E CA 1.103 57.505 56.400 0.003 0.000 0.804 148 E CB -0.000 29.698 29.700 -0.002 0.000 0.745 148 E HN 0.335 nan 8.360 nan 0.000 0.458 149 D N 0.428 120.788 120.400 -0.066 0.000 2.218 149 D HA -0.113 4.528 4.640 0.001 0.000 0.204 149 D C 1.312 177.590 176.300 -0.036 0.000 0.976 149 D CA 0.810 54.805 54.000 -0.008 0.000 0.853 149 D CB 0.189 41.038 40.800 0.081 0.000 0.939 149 D HN 0.016 nan 8.370 nan 0.000 0.481 150 R N -0.988 119.445 120.500 -0.111 0.000 2.334 150 R HA 0.276 4.616 4.340 0.001 0.000 0.220 150 R C 1.275 177.551 176.300 -0.041 0.000 0.917 150 R CA 0.551 56.590 56.100 -0.102 0.000 1.073 150 R CB 0.344 30.519 30.300 -0.208 0.000 1.056 150 R HN 0.145 nan 8.270 nan 0.000 0.506 151 G N 2.100 110.888 108.800 -0.020 0.000 2.160 151 G HA2 -0.293 3.668 3.960 0.001 0.000 0.251 151 G HA3 -0.293 3.668 3.960 0.001 0.000 0.251 151 G C 0.268 175.170 174.900 0.004 0.000 1.008 151 G CA 0.322 45.421 45.100 -0.002 0.000 0.724 151 G HN 0.497 nan 8.290 nan 0.000 0.514 152 E N -0.432 119.774 120.200 0.011 0.000 2.651 152 E HA 0.318 4.669 4.350 0.001 0.000 0.208 152 E C 2.100 178.713 176.600 0.022 0.000 0.997 152 E CA 0.157 56.562 56.400 0.009 0.000 1.020 152 E CB 0.406 30.103 29.700 -0.005 0.000 1.052 152 E HN 0.379 nan 8.360 nan 0.000 0.465 153 G N 1.650 110.474 108.800 0.040 0.000 2.448 153 G HA2 -0.262 3.699 3.960 0.001 0.000 0.219 153 G HA3 -0.262 3.699 3.960 0.001 0.000 0.219 153 G C 1.643 176.568 174.900 0.041 0.000 1.127 153 G CA 0.293 45.426 45.100 0.055 0.000 0.766 153 G HN 0.133 nan 8.290 nan 0.000 0.552 154 R N 0.023 120.539 120.500 0.026 0.000 2.119 154 R HA 0.025 4.365 4.340 0.001 0.000 0.222 154 R C 2.817 179.136 176.300 0.033 0.000 1.088 154 R CA 1.611 57.726 56.100 0.025 0.000 0.984 154 R CB -0.398 29.912 30.300 0.017 0.000 0.884 154 R HN 0.474 nan 8.270 nan 0.000 0.447 155 T N -1.267 113.303 114.554 0.025 0.000 3.009 155 T HA 0.117 4.468 4.350 0.001 0.000 0.258 155 T C 1.062 175.778 174.700 0.027 0.000 1.063 155 T CA 0.020 62.138 62.100 0.029 0.000 1.139 155 T CB 0.173 69.051 68.868 0.017 0.000 0.890 155 T HN -0.118 nan 8.240 nan 0.000 0.471 156 R N 2.310 122.799 120.500 -0.018 0.000 2.325 156 R HA 0.349 4.690 4.340 0.001 0.000 0.323 156 R C 0.476 176.852 176.300 0.127 0.000 1.177 156 R CA -0.032 56.019 56.100 -0.082 0.000 1.018 156 R CB 0.131 30.217 30.300 -0.357 0.000 1.070 156 R HN 0.426 nan 8.270 nan 0.000 0.495 157 R N 0.475 121.052 120.500 0.129 0.000 2.541 157 R HA 0.167 4.508 4.340 0.001 0.000 0.332 157 R C 0.134 176.566 176.300 0.220 0.000 0.951 157 R CA -0.107 56.160 56.100 0.279 0.000 1.136 157 R CB 1.173 31.581 30.300 0.179 0.000 1.449 157 R HN 0.190 nan 8.270 nan 0.000 0.531 158 V N 1.155 121.067 119.914 -0.003 0.000 2.628 158 V HA 0.520 4.640 4.120 0.001 0.000 0.306 158 V C -0.895 175.055 176.094 -0.241 0.000 1.045 158 V CA -0.749 61.516 62.300 -0.058 0.000 0.905 158 V CB 2.381 34.222 31.823 0.029 0.000 0.997 158 V HN -0.194 nan 8.190 nan 0.000 0.436 159 V N 7.400 127.203 119.914 -0.185 0.000 2.448 159 V HA 0.491 4.611 4.120 0.001 0.000 0.295 159 V C -0.146 175.900 176.094 -0.081 0.000 1.025 159 V CA -0.548 61.635 62.300 -0.195 0.000 0.859 159 V CB 1.579 33.290 31.823 -0.186 0.000 0.988 159 V HN 0.734 nan 8.190 nan 0.000 0.431 160 L N 5.912 127.096 121.223 -0.064 0.000 2.325 160 L HA 0.801 5.142 4.340 0.001 0.000 0.279 160 L C -0.357 176.517 176.870 0.006 0.000 1.054 160 L CA -0.696 54.132 54.840 -0.021 0.000 0.804 160 L CB 1.746 43.792 42.059 -0.021 0.000 1.200 160 L HN 0.598 nan 8.230 nan 0.000 0.436 161 V N 0.948 120.873 119.914 0.019 0.000 2.888 161 V HA 0.639 4.759 4.120 0.001 0.000 0.309 161 V C -2.700 173.415 176.094 0.035 0.000 1.114 161 V CA -2.028 60.295 62.300 0.038 0.000 0.940 161 V CB 1.940 33.788 31.823 0.042 0.000 1.021 161 V HN 0.520 nan 8.190 nan 0.000 0.426 162 P HA 0.211 nan 4.420 nan 0.000 0.272 162 P C -0.110 177.200 177.300 0.016 0.000 1.230 162 P CA 0.254 63.366 63.100 0.020 0.000 0.788 162 P CB 0.888 32.597 31.700 0.015 0.000 0.949 163 D N -0.103 120.296 120.400 -0.003 0.000 2.263 163 D HA -0.150 4.491 4.640 0.001 0.000 0.208 163 D C 1.320 177.602 176.300 -0.030 0.000 0.971 163 D CA 1.383 55.379 54.000 -0.007 0.000 0.867 163 D CB -1.028 39.765 40.800 -0.012 0.000 0.929 163 D HN 0.356 nan 8.370 nan 0.000 0.492 164 S N -0.973 114.695 115.700 -0.052 0.000 2.605 164 S HA 0.462 4.932 4.470 0.001 0.000 0.217 164 S C 1.001 175.590 174.600 -0.018 0.000 0.958 164 S CA -0.325 57.808 58.200 -0.112 0.000 0.919 164 S CB -0.315 62.801 63.200 -0.140 0.000 0.780 164 S HN 0.457 nan 8.310 nan 0.000 0.507 165 A N 2.360 125.228 122.820 0.079 0.000 2.425 165 A HA 0.258 4.578 4.320 0.001 0.000 0.242 165 A C 0.398 178.213 177.584 0.384 0.000 1.077 165 A CA -0.332 51.823 52.037 0.196 0.000 0.781 165 A CB -0.159 18.925 19.000 0.140 0.000 1.020 165 A HN 0.632 nan 8.150 nan 0.000 0.494 166 H N 1.023 120.293 119.070 0.334 0.000 2.815 166 H HA 0.096 4.653 4.556 0.001 0.000 0.350 166 H C 1.594 177.004 175.328 0.137 0.000 1.080 166 H CA 0.913 57.112 56.048 0.251 0.000 1.433 166 H CB 1.014 30.809 29.762 0.056 0.000 1.432 166 H HN 0.710 nan 8.280 nan 0.000 0.592 167 G N 2.670 111.295 108.800 -0.291 0.000 2.485 167 G HA2 -0.348 3.612 3.960 0.001 0.000 0.221 167 G HA3 -0.348 3.612 3.960 0.001 0.000 0.221 167 G C 1.720 176.607 174.900 -0.022 0.000 1.115 167 G CA 1.079 46.095 45.100 -0.140 0.000 0.751 167 G HN 0.687 nan 8.290 nan 0.000 0.567 168 S N 0.663 116.431 115.700 0.113 0.000 2.399 168 S HA -0.161 4.310 4.470 0.001 0.000 0.231 168 S C 1.899 176.561 174.600 0.103 0.000 1.022 168 S CA 1.426 59.730 58.200 0.174 0.000 0.983 168 S CB -0.619 62.757 63.200 0.294 0.000 0.803 168 S HN 0.655 nan 8.310 nan 0.000 0.480 169 N N 2.916 121.690 118.700 0.122 0.000 2.013 169 N HA -0.061 4.680 4.740 0.001 0.000 0.195 169 N C -0.879 174.646 175.510 0.025 0.000 1.051 169 N CA 1.635 54.716 53.050 0.052 0.000 0.851 169 N CB -0.932 37.603 38.487 0.080 0.000 1.044 169 N HN 0.468 nan 8.380 nan 0.000 0.422 170 P HA -0.066 nan 4.420 nan 0.000 0.218 170 P C 0.906 178.225 177.300 0.031 0.000 1.149 170 P CA 1.300 64.420 63.100 0.033 0.000 0.817 170 P CB 0.054 31.776 31.700 0.037 0.000 0.785 171 A N 0.035 122.872 122.820 0.029 0.000 1.933 171 A HA -0.129 4.191 4.320 0.001 0.000 0.218 171 A C 2.351 179.950 177.584 0.026 0.000 1.175 171 A CA 2.278 54.330 52.037 0.025 0.000 0.628 171 A CB -1.876 17.137 19.000 0.021 0.000 0.814 171 A HN 0.180 nan 8.150 nan 0.000 0.444 172 T N 0.251 114.817 114.554 0.020 0.000 2.777 172 T HA 0.002 4.353 4.350 0.001 0.000 0.266 172 T C 2.252 176.973 174.700 0.035 0.000 1.040 172 T CA 1.471 63.577 62.100 0.010 0.000 1.141 172 T CB -0.469 68.377 68.868 -0.036 0.000 0.868 172 T HN 0.605 nan 8.240 nan 0.000 0.444 173 A N 1.461 124.309 122.820 0.047 0.000 1.917 173 A HA -0.159 4.161 4.320 0.001 0.000 0.219 173 A C 2.595 180.255 177.584 0.126 0.000 1.182 173 A CA 2.200 54.307 52.037 0.116 0.000 0.633 173 A CB -0.916 18.134 19.000 0.083 0.000 0.819 173 A HN 0.462 nan 8.150 nan 0.000 0.448 174 S N -0.469 115.274 115.700 0.072 0.000 2.355 174 S HA -0.125 4.345 4.470 0.001 0.000 0.222 174 S C 1.971 176.590 174.600 0.031 0.000 1.031 174 S CA 1.701 59.932 58.200 0.052 0.000 0.993 174 S CB -0.414 62.808 63.200 0.036 0.000 0.859 174 S HN 0.586 nan 8.310 nan 0.000 0.453 175 M N 1.026 120.642 119.600 0.027 0.000 2.346 175 M HA -0.073 4.407 4.480 0.001 0.000 0.263 175 M C 1.873 178.174 176.300 0.002 0.000 1.064 175 M CA 1.156 56.465 55.300 0.016 0.000 1.083 175 M CB -0.403 32.211 32.600 0.022 0.000 1.399 175 M HN 0.344 nan 8.290 nan 0.000 0.435 176 A N -0.485 122.339 122.820 0.007 0.000 2.307 176 A HA 0.457 4.777 4.320 0.001 0.000 0.218 176 A C 1.566 179.048 177.584 -0.170 0.000 1.228 176 A CA 0.557 52.568 52.037 -0.044 0.000 0.857 176 A CB -0.560 18.462 19.000 0.036 0.000 0.897 176 A HN 0.618 nan 8.150 nan 0.000 0.495 177 G N -1.981 106.761 108.800 -0.096 0.000 2.148 177 G HA2 -0.296 3.664 3.960 0.001 0.000 0.254 177 G HA3 -0.296 3.664 3.960 0.001 0.000 0.254 177 G C -0.076 174.755 174.900 -0.115 0.000 0.981 177 G CA 0.560 45.584 45.100 -0.126 0.000 0.670 177 G HN 0.405 nan 8.290 nan 0.000 0.528 178 Y N 0.463 120.770 120.300 0.013 0.000 2.403 178 Y HA 0.612 5.162 4.550 0.001 0.000 0.323 178 Y C 1.092 177.002 175.900 0.015 0.000 1.226 178 Y CA -0.733 57.376 58.100 0.016 0.000 1.235 178 Y CB 0.834 39.303 38.460 0.016 0.000 1.248 178 Y HN 0.285 nan 8.280 nan 0.000 0.489 179 Q N 0.482 120.422 119.800 0.232 0.000 2.256 179 Q HA 0.584 4.925 4.340 0.001 0.000 0.232 179 Q C -1.303 174.752 176.000 0.092 0.000 0.965 179 Q CA -0.875 55.002 55.803 0.124 0.000 0.908 179 Q CB 2.124 30.924 28.738 0.102 0.000 1.209 179 Q HN 0.482 nan 8.270 nan 0.000 0.489 180 V N 0.988 120.938 119.914 0.061 0.000 2.709 180 V HA 0.654 4.774 4.120 0.001 0.000 0.308 180 V C -1.674 174.439 176.094 0.033 0.000 1.062 180 V CA -0.617 61.706 62.300 0.037 0.000 0.901 180 V CB 1.966 33.812 31.823 0.037 0.000 1.003 180 V HN 0.732 nan 8.190 nan 0.000 0.425 181 R N 4.272 124.786 120.500 0.024 0.000 2.513 181 R HA 0.549 4.889 4.340 0.001 0.000 0.301 181 R C -0.670 175.644 176.300 0.023 0.000 0.968 181 R CA -0.351 55.767 56.100 0.029 0.000 0.872 181 R CB 1.717 32.040 30.300 0.039 0.000 1.177 181 R HN 0.836 nan 8.270 nan 0.000 0.444 182 E N 5.358 125.573 120.200 0.025 0.000 2.249 182 E HA 0.257 4.608 4.350 0.001 0.000 0.280 182 E C -0.151 176.461 176.600 0.020 0.000 1.016 182 E CA -0.629 55.785 56.400 0.023 0.000 0.830 182 E CB 1.490 31.204 29.700 0.023 0.000 1.081 182 E HN 0.552 nan 8.360 nan 0.000 0.395 183 I N -0.024 120.556 120.570 0.017 0.000 2.412 183 I HA 0.518 4.688 4.170 0.001 0.000 0.296 183 I C -2.459 173.663 176.117 0.008 0.000 0.987 183 I CA -2.833 58.476 61.300 0.014 0.000 1.180 183 I CB 1.625 39.633 38.000 0.012 0.000 1.340 183 I HN 0.225 nan 8.210 nan 0.000 0.455 184 P HA 0.178 nan 4.420 nan 0.000 0.275 184 P C -0.525 176.771 177.300 -0.007 0.000 1.228 184 P CA -0.140 62.962 63.100 0.004 0.000 0.786 184 P CB 1.317 33.025 31.700 0.014 0.000 0.927 185 S N 0.577 116.262 115.700 -0.025 0.000 2.652 185 S HA 0.537 5.007 4.470 0.001 0.000 0.270 185 S C 0.948 175.535 174.600 -0.021 0.000 1.243 185 S CA -0.330 57.838 58.200 -0.052 0.000 0.999 185 S CB 0.762 63.880 63.200 -0.137 0.000 0.973 185 S HN 0.672 nan 8.310 nan 0.000 0.544 186 G N 1.168 109.958 108.800 -0.018 0.000 2.563 186 G HA2 0.340 4.300 3.960 0.001 0.000 0.283 186 G HA3 0.340 4.300 3.960 0.001 0.000 0.283 186 G C -1.524 173.421 174.900 0.074 0.000 1.309 186 G CA -1.071 44.044 45.100 0.025 0.000 1.022 186 G HN 0.502 nan 8.290 nan 0.000 0.501 187 P HA -0.024 nan 4.420 nan 0.000 0.225 187 P C 0.702 178.160 177.300 0.262 0.000 1.148 187 P CA 0.947 64.152 63.100 0.174 0.000 0.779 187 P CB 0.453 32.214 31.700 0.102 0.000 0.780 188 E N -1.029 119.280 120.200 0.182 0.000 2.476 188 E HA 0.200 4.550 4.350 0.001 0.000 0.196 188 E C 1.411 178.089 176.600 0.131 0.000 1.029 188 E CA 0.319 56.845 56.400 0.209 0.000 0.896 188 E CB -0.225 29.545 29.700 0.117 0.000 1.012 188 E HN 0.296 nan 8.360 nan 0.000 0.475 189 G N 1.626 110.343 108.800 -0.140 0.000 2.157 189 G HA2 -0.280 3.680 3.960 0.001 0.000 0.248 189 G HA3 -0.280 3.680 3.960 0.001 0.000 0.248 189 G C 0.231 174.975 174.900 -0.261 0.000 0.979 189 G CA 0.390 45.130 45.100 -0.600 0.000 0.650 189 G HN 0.326 nan 8.290 nan 0.000 0.529 190 E N -0.849 119.286 120.200 -0.108 0.000 2.254 190 E HA 0.578 4.928 4.350 0.001 0.000 0.258 190 E C 0.490 177.063 176.600 -0.046 0.000 1.033 190 E CA -0.962 55.406 56.400 -0.054 0.000 0.893 190 E CB 1.759 31.459 29.700 0.000 0.000 1.204 190 E HN 0.065 nan 8.360 nan 0.000 0.425 191 V N 1.880 121.778 119.914 -0.026 0.000 2.673 191 V HA -0.088 4.033 4.120 0.001 0.000 0.303 191 V C 0.214 176.304 176.094 -0.005 0.000 1.046 191 V CA 0.450 62.741 62.300 -0.016 0.000 1.126 191 V CB 0.509 32.328 31.823 -0.007 0.000 0.934 191 V HN 0.592 nan 8.190 nan 0.000 0.487 192 D N 4.489 124.887 120.400 -0.003 0.000 2.422 192 D HA 0.155 4.796 4.640 0.001 0.000 0.227 192 D C 1.059 177.364 176.300 0.007 0.000 1.190 192 D CA -0.052 53.952 54.000 0.006 0.000 0.905 192 D CB 0.907 41.712 40.800 0.009 0.000 1.034 192 D HN 0.483 nan 8.370 nan 0.000 0.507 193 L N 2.720 123.948 121.223 0.008 0.000 2.129 193 L HA -0.175 4.165 4.340 0.001 0.000 0.212 193 L C 2.106 178.981 176.870 0.009 0.000 1.087 193 L CA 0.875 55.719 54.840 0.007 0.000 0.757 193 L CB -0.110 41.954 42.059 0.008 0.000 0.896 193 L HN 0.355 nan 8.230 nan 0.000 0.434 194 E N 0.181 120.389 120.200 0.012 0.000 2.072 194 E HA -0.113 4.237 4.350 0.001 0.000 0.190 194 E C 2.331 178.940 176.600 0.014 0.000 0.982 194 E CA 1.309 57.717 56.400 0.013 0.000 0.803 194 E CB -0.176 29.533 29.700 0.015 0.000 0.755 194 E HN 0.440 nan 8.360 nan 0.000 0.453 195 A N 1.061 123.889 122.820 0.014 0.000 2.014 195 A HA -0.097 4.224 4.320 0.001 0.000 0.218 195 A C 2.182 179.776 177.584 0.016 0.000 1.163 195 A CA 0.819 52.866 52.037 0.016 0.000 0.652 195 A CB -0.384 18.625 19.000 0.015 0.000 0.808 195 A HN 0.217 nan 8.150 nan 0.000 0.449 196 L N -0.022 121.208 121.223 0.011 0.000 2.027 196 L HA -0.079 4.262 4.340 0.001 0.000 0.206 196 L C 2.116 178.991 176.870 0.009 0.000 1.074 196 L CA 2.177 57.021 54.840 0.007 0.000 0.745 196 L CB -0.534 41.525 42.059 0.000 0.000 0.898 196 L HN 0.318 nan 8.230 nan 0.000 0.433 197 K N -0.264 120.142 120.400 0.010 0.000 2.147 197 K HA -0.181 4.139 4.320 0.001 0.000 0.205 197 K C 2.020 178.635 176.600 0.025 0.000 1.049 197 K CA 1.668 57.963 56.287 0.014 0.000 0.936 197 K CB -0.273 32.234 32.500 0.012 0.000 0.722 197 K HN 0.496 nan 8.250 nan 0.000 0.446 198 R N 0.659 121.176 120.500 0.027 0.000 2.189 198 R HA -0.030 4.311 4.340 0.001 0.000 0.218 198 R C 1.275 177.610 176.300 0.059 0.000 1.074 198 R CA 1.070 57.192 56.100 0.036 0.000 0.991 198 R CB 0.011 30.328 30.300 0.029 0.000 0.883 198 R HN 0.075 nan 8.270 nan 0.000 0.457 199 E N 1.147 121.380 120.200 0.055 0.000 2.216 199 E HA 0.142 4.493 4.350 0.001 0.000 0.192 199 E C 0.581 177.215 176.600 0.056 0.000 0.973 199 E CA 0.066 56.514 56.400 0.081 0.000 0.851 199 E CB 0.168 29.895 29.700 0.045 0.000 0.804 199 E HN 0.303 nan 8.360 nan 0.000 0.477 200 L N 1.240 122.469 121.223 0.010 0.000 2.513 200 L HA 0.235 4.575 4.340 0.001 0.000 0.272 200 L C 0.776 177.641 176.870 -0.008 0.000 1.187 200 L CA 0.223 55.038 54.840 -0.041 0.000 0.895 200 L CB 0.435 42.480 42.059 -0.024 0.000 1.147 200 L HN 0.048 nan 8.230 nan 0.000 0.483 201 G N 3.221 111.949 108.800 -0.119 0.000 2.441 201 G HA2 0.269 4.229 3.960 0.001 0.000 0.294 201 G HA3 0.269 4.229 3.960 0.001 0.000 0.294 201 G C -2.624 172.224 174.900 -0.087 0.000 1.393 201 G CA -0.457 44.645 45.100 0.003 0.000 0.796 201 G HN 0.323 nan 8.290 nan 0.000 0.494 202 P HA -0.107 nan 4.420 nan 0.000 0.231 202 P C 0.862 178.159 177.300 -0.004 0.000 1.158 202 P CA 1.237 64.344 63.100 0.012 0.000 0.763 202 P CB -0.151 31.578 31.700 0.047 0.000 0.805 203 H N -1.674 117.367 119.070 -0.048 0.000 2.563 203 H HA 0.174 4.731 4.556 0.001 0.000 0.264 203 H C 0.234 175.519 175.328 -0.072 0.000 0.957 203 H CA -0.111 55.908 56.048 -0.049 0.000 1.173 203 H CB -0.729 29.019 29.762 -0.024 0.000 1.420 203 H HN -0.112 nan 8.280 nan 0.000 0.551 204 V N 2.067 121.638 119.914 -0.573 0.000 2.432 204 V HA 0.323 4.443 4.120 0.001 0.000 0.271 204 V C 1.288 177.207 176.094 -0.292 0.000 1.046 204 V CA 0.349 62.397 62.300 -0.420 0.000 0.945 204 V CB 1.088 32.661 31.823 -0.417 0.000 0.992 204 V HN 0.546 nan 8.190 nan 0.000 0.471 205 A N 4.199 126.842 122.820 -0.295 0.000 1.911 205 A HA 0.710 5.030 4.320 0.001 0.000 0.212 205 A C 1.021 178.621 177.584 0.027 0.000 1.189 205 A CA 1.055 52.953 52.037 -0.231 0.000 0.639 205 A CB 0.094 18.826 19.000 -0.446 0.000 0.839 205 A HN 1.237 nan 8.150 nan 0.000 0.449 206 A N -1.942 120.814 122.820 -0.108 0.000 2.586 206 A HA 0.612 4.932 4.320 0.001 0.000 0.290 206 A C -1.870 175.701 177.584 -0.021 0.000 1.086 206 A CA -0.405 51.629 52.037 -0.005 0.000 0.665 206 A CB 0.593 19.607 19.000 0.024 0.000 1.279 206 A HN 1.035 nan 8.150 nan 0.000 0.423 207 L N 0.656 121.911 121.223 0.053 0.000 2.376 207 L HA 0.800 5.140 4.340 0.001 0.000 0.275 207 L C -0.950 176.022 176.870 0.170 0.000 0.987 207 L CA -0.259 54.621 54.840 0.066 0.000 0.828 207 L CB 1.250 43.336 42.059 0.045 0.000 1.249 207 L HN 0.723 nan 8.230 nan 0.000 0.409 208 M N 6.575 126.269 119.600 0.155 0.000 2.180 208 M HA 0.584 5.064 4.480 0.001 0.000 0.350 208 M C -1.166 175.272 176.300 0.231 0.000 1.125 208 M CA -0.212 55.238 55.300 0.251 0.000 1.031 208 M CB 1.400 34.070 32.600 0.118 0.000 1.623 208 M HN 0.483 nan 8.290 nan 0.000 0.451 209 L N 1.745 123.150 121.223 0.303 0.000 2.424 209 L HA 0.691 5.032 4.340 0.001 0.000 0.258 209 L C -0.138 176.748 176.870 0.026 0.000 0.995 209 L CA -0.915 54.050 54.840 0.207 0.000 0.821 209 L CB 2.742 44.991 42.059 0.317 0.000 1.383 209 L HN 0.664 nan 8.230 nan 0.000 0.410 210 T N -1.396 113.131 114.554 -0.046 0.000 2.925 210 T HA 0.629 4.980 4.350 0.001 0.000 0.285 210 T C -0.594 174.051 174.700 -0.091 0.000 1.021 210 T CA -0.761 61.196 62.100 -0.239 0.000 1.042 210 T CB 2.026 70.815 68.868 -0.132 0.000 1.037 210 T HN 0.484 nan 8.240 nan 0.000 0.481 211 N N 1.873 120.527 118.700 -0.076 0.000 2.616 211 N HA 0.394 5.135 4.740 0.001 0.000 0.281 211 N C -3.236 172.287 175.510 0.021 0.000 1.145 211 N CA -1.367 51.665 53.050 -0.031 0.000 0.919 211 N CB 1.690 40.172 38.487 -0.009 0.000 1.509 211 N HN 0.296 nan 8.380 nan 0.000 0.537 212 P HA 0.063 nan 4.420 nan 0.000 0.267 212 P C -0.335 176.986 177.300 0.036 0.000 1.201 212 P CA -0.059 63.063 63.100 0.038 0.000 0.775 212 P CB 0.473 32.290 31.700 0.195 0.000 0.854 213 N N -0.451 118.266 118.700 0.028 0.000 2.322 213 N HA 0.037 4.778 4.740 0.001 0.000 0.270 213 N C 0.841 176.396 175.510 0.075 0.000 1.286 213 N CA -0.115 52.951 53.050 0.027 0.000 0.948 213 N CB -1.243 37.237 38.487 -0.011 0.000 1.164 213 N HN 0.391 nan 8.380 nan 0.000 0.551 214 T N -3.242 111.348 114.554 0.060 0.000 3.163 214 T HA 0.028 4.379 4.350 0.001 0.000 0.260 214 T C 1.181 175.895 174.700 0.022 0.000 1.156 214 T CA 0.570 62.722 62.100 0.087 0.000 1.072 214 T CB -0.617 68.327 68.868 0.126 0.000 0.937 214 T HN 0.434 nan 8.240 nan 0.000 0.528 215 L N 0.271 121.496 121.223 0.003 0.000 2.607 215 L HA 0.403 4.743 4.340 0.001 0.000 0.228 215 L C 1.937 178.850 176.870 0.071 0.000 1.123 215 L CA 0.267 55.117 54.840 0.017 0.000 0.890 215 L CB -0.259 41.781 42.059 -0.032 0.000 1.103 215 L HN 0.536 nan 8.230 nan 0.000 0.468 216 G N 0.808 109.659 108.800 0.085 0.000 2.143 216 G HA2 -0.271 3.690 3.960 0.001 0.000 0.248 216 G HA3 -0.271 3.690 3.960 0.001 0.000 0.248 216 G C 0.031 175.037 174.900 0.175 0.000 0.991 216 G CA -0.076 45.103 45.100 0.131 0.000 0.689 216 G HN 0.234 nan 8.290 nan 0.000 0.522 217 L N -0.230 121.075 121.223 0.136 0.000 2.317 217 L HA 0.679 5.020 4.340 0.001 0.000 0.281 217 L C 0.555 177.518 176.870 0.155 0.000 1.024 217 L CA -1.311 53.616 54.840 0.145 0.000 0.810 217 L CB 1.291 43.408 42.059 0.096 0.000 1.240 217 L HN 0.102 nan 8.230 nan 0.000 0.427 218 F N 2.554 122.549 119.950 0.075 0.000 2.429 218 F HA 0.113 4.640 4.527 0.001 0.000 0.348 218 F C 0.842 176.683 175.800 0.069 0.000 1.109 218 F CA -0.205 57.840 58.000 0.076 0.000 1.232 218 F CB 0.705 39.741 39.000 0.060 0.000 1.157 218 F HN 0.410 nan 8.300 nan 0.000 0.564 219 E N 6.727 126.680 120.200 -0.413 0.000 1.865 219 E HA 0.061 4.411 4.350 0.001 0.000 0.269 219 E C 1.012 177.658 176.600 0.078 0.000 1.177 219 E CA 0.063 56.375 56.400 -0.147 0.000 0.932 219 E CB 0.368 29.953 29.700 -0.192 0.000 1.066 219 E HN 0.761 nan 8.360 nan 0.000 0.405 220 R N 1.154 121.833 120.500 0.298 0.000 2.159 220 R HA -0.087 4.253 4.340 0.001 0.000 0.237 220 R C 1.030 177.451 176.300 0.202 0.000 1.131 220 R CA 0.897 57.197 56.100 0.334 0.000 0.982 220 R CB 0.207 30.630 30.300 0.205 0.000 0.868 220 R HN 0.037 nan 8.270 nan 0.000 0.453 221 R N 0.493 121.062 120.500 0.115 0.000 2.515 221 R HA 0.072 4.412 4.340 0.001 0.000 0.294 221 R C 1.344 177.666 176.300 0.037 0.000 1.021 221 R CA -0.123 56.017 56.100 0.068 0.000 1.081 221 R CB -0.307 30.017 30.300 0.040 0.000 1.263 221 R HN 0.156 nan 8.270 nan 0.000 0.557 222 I N 0.902 121.501 120.570 0.048 0.000 2.248 222 I HA -0.272 3.898 4.170 0.001 0.000 0.248 222 I C 1.660 177.750 176.117 -0.046 0.000 1.107 222 I CA 1.563 62.851 61.300 -0.021 0.000 1.373 222 I CB 0.023 38.011 38.000 -0.021 0.000 1.055 222 I HN 0.145 nan 8.210 nan 0.000 0.418 223 L N -0.221 121.006 121.223 0.008 0.000 2.093 223 L HA -0.166 4.174 4.340 0.001 0.000 0.208 223 L C 2.440 179.293 176.870 -0.028 0.000 1.085 223 L CA 1.477 56.309 54.840 -0.013 0.000 0.755 223 L CB -0.736 41.334 42.059 0.019 0.000 0.904 223 L HN 0.271 nan 8.230 nan 0.000 0.435 224 E N 1.026 121.218 120.200 -0.013 0.000 2.107 224 E HA -0.156 4.194 4.350 0.001 0.000 0.191 224 E C 2.079 178.659 176.600 -0.034 0.000 0.982 224 E CA 1.125 57.516 56.400 -0.016 0.000 0.809 224 E CB -0.154 29.545 29.700 -0.001 0.000 0.756 224 E HN 0.394 nan 8.360 nan 0.000 0.459 225 I N 0.116 120.657 120.570 -0.048 0.000 2.163 225 I HA -0.280 3.891 4.170 0.001 0.000 0.243 225 I C 2.505 178.563 176.117 -0.099 0.000 1.085 225 I CA 1.419 62.678 61.300 -0.068 0.000 1.347 225 I CB -0.445 37.505 38.000 -0.084 0.000 1.044 225 I HN 0.170 nan 8.210 nan 0.000 0.408 226 S N 0.568 116.186 115.700 -0.138 0.000 2.368 226 S HA -0.236 4.234 4.470 0.001 0.000 0.225 226 S C 2.266 176.813 174.600 -0.088 0.000 1.030 226 S CA 1.445 59.551 58.200 -0.157 0.000 0.999 226 S CB -0.261 62.827 63.200 -0.186 0.000 0.844 226 S HN 0.310 nan 8.310 nan 0.000 0.459 227 R N 0.255 120.718 120.500 -0.062 0.000 2.083 227 R HA -0.050 4.291 4.340 0.001 0.000 0.237 227 R C 2.360 178.641 176.300 -0.031 0.000 1.137 227 R CA 1.751 57.828 56.100 -0.038 0.000 0.951 227 R CB -0.486 29.799 30.300 -0.025 0.000 0.851 227 R HN 0.453 nan 8.270 nan 0.000 0.434 228 L N -0.133 121.071 121.223 -0.031 0.000 2.017 228 L HA -0.284 4.057 4.340 0.001 0.000 0.208 228 L C 2.814 179.670 176.870 -0.024 0.000 1.073 228 L CA 1.434 56.260 54.840 -0.023 0.000 0.745 228 L CB -0.513 41.533 42.059 -0.021 0.000 0.894 228 L HN 0.401 nan 8.230 nan 0.000 0.432 229 C N -0.281 118.997 119.300 -0.036 0.000 2.413 229 C HA -0.215 4.246 4.460 0.001 0.000 0.277 229 C C 2.900 177.884 174.990 -0.010 0.000 1.228 229 C CA 1.042 60.043 59.018 -0.028 0.000 1.731 229 C CB -0.706 27.008 27.740 -0.043 0.000 2.042 229 C HN 0.448 nan 8.230 nan 0.000 0.468 230 K N 0.905 121.293 120.400 -0.021 0.000 2.074 230 K HA -0.251 4.070 4.320 0.001 0.000 0.209 230 K C 2.111 178.712 176.600 0.002 0.000 1.048 230 K CA 1.997 58.278 56.287 -0.011 0.000 0.926 230 K CB -0.312 32.170 32.500 -0.030 0.000 0.713 230 K HN 0.649 nan 8.250 nan 0.000 0.444 231 E N -0.364 119.834 120.200 -0.004 0.000 2.153 231 E HA -0.178 4.173 4.350 0.001 0.000 0.194 231 E C 1.224 177.830 176.600 0.010 0.000 0.988 231 E CA 1.192 57.593 56.400 0.002 0.000 0.811 231 E CB -0.083 29.616 29.700 -0.002 0.000 0.746 231 E HN 0.404 nan 8.360 nan 0.000 0.466 232 A N -0.189 122.636 122.820 0.008 0.000 2.275 232 A HA 0.349 4.670 4.320 0.001 0.000 0.212 232 A C 1.642 179.241 177.584 0.024 0.000 1.201 232 A CA 0.696 52.737 52.037 0.007 0.000 0.843 232 A CB -0.189 18.804 19.000 -0.012 0.000 0.873 232 A HN 0.486 nan 8.150 nan 0.000 0.492 233 G N -1.148 107.683 108.800 0.052 0.000 2.162 233 G HA2 -0.219 3.741 3.960 0.001 0.000 0.260 233 G HA3 -0.219 3.741 3.960 0.001 0.000 0.260 233 G C 0.218 175.224 174.900 0.178 0.000 0.976 233 G CA 0.283 45.453 45.100 0.117 0.000 0.655 233 G HN 0.773 nan 8.290 nan 0.000 0.533 234 V N 1.935 121.907 119.914 0.096 0.000 2.530 234 V HA 0.347 4.467 4.120 0.001 0.000 0.282 234 V C 0.629 176.794 176.094 0.118 0.000 1.048 234 V CA -0.497 61.862 62.300 0.099 0.000 0.997 234 V CB 1.627 33.454 31.823 0.007 0.000 0.987 234 V HN 0.360 nan 8.190 nan 0.000 0.477 235 Q N 3.750 123.651 119.800 0.169 0.000 2.288 235 Q HA 0.391 4.731 4.340 0.001 0.000 0.254 235 Q C -0.483 175.586 176.000 0.115 0.000 0.932 235 Q CA -0.153 55.719 55.803 0.115 0.000 0.902 235 Q CB 1.705 30.488 28.738 0.076 0.000 1.203 235 Q HN 0.591 nan 8.270 nan 0.000 0.415 236 L N 3.942 125.228 121.223 0.104 0.000 2.262 236 L HA 0.258 4.599 4.340 0.001 0.000 0.288 236 L C -0.973 176.123 176.870 0.376 0.000 1.035 236 L CA -0.705 54.218 54.840 0.139 0.000 0.820 236 L CB 0.359 42.347 42.059 -0.118 0.000 1.204 236 L HN 0.589 nan 8.230 nan 0.000 0.424 237 Y N 4.805 125.293 120.300 0.313 0.000 2.320 237 Y HA 0.201 4.752 4.550 0.001 0.000 0.334 237 Y C -0.976 175.132 175.900 0.346 0.000 1.055 237 Y CA -0.397 57.883 58.100 0.300 0.000 1.143 237 Y CB 0.965 39.521 38.460 0.160 0.000 1.193 237 Y HN 0.444 nan 8.280 nan 0.000 0.477 238 Y N 6.657 126.580 120.300 -0.627 0.000 2.369 238 Y HA 0.253 4.804 4.550 0.001 0.000 0.337 238 Y C -0.469 175.018 175.900 -0.688 0.000 0.961 238 Y CA -1.119 56.452 58.100 -0.881 0.000 1.186 238 Y CB 0.447 38.119 38.460 -1.313 0.000 1.139 238 Y HN 0.646 nan 8.280 nan 0.000 0.494 239 D N 4.476 124.473 120.400 -0.671 0.000 2.374 239 D HA 0.116 4.757 4.640 0.001 0.000 0.240 239 D C 0.891 176.508 176.300 -1.137 0.000 1.229 239 D CA 0.186 53.896 54.000 -0.483 0.000 0.895 239 D CB 0.962 41.722 40.800 -0.068 0.000 1.046 239 D HN 0.958 nan 8.370 nan 0.000 0.498 240 G N 2.828 110.876 108.800 -1.254 0.000 3.155 240 G HA2 0.099 4.060 3.960 0.001 0.000 0.213 240 G HA3 0.099 4.060 3.960 0.001 0.000 0.213 240 G C 1.298 175.914 174.900 -0.472 0.000 1.196 240 G CA 0.368 44.957 45.100 -0.852 0.000 0.846 240 G HN 0.558 nan 8.290 nan 0.000 0.516 241 A N 0.995 123.571 122.820 -0.407 0.000 2.070 241 A HA -0.046 4.274 4.320 0.001 0.000 0.220 241 A C 1.826 179.315 177.584 -0.158 0.000 1.159 241 A CA 1.001 52.920 52.037 -0.197 0.000 0.656 241 A CB -0.051 18.874 19.000 -0.125 0.000 0.800 241 A HN 0.313 nan 8.150 nan 0.000 0.453 242 N N 0.047 118.615 118.700 -0.221 0.000 2.273 242 N HA 0.111 4.851 4.740 0.001 0.000 0.231 242 N C 0.998 176.301 175.510 -0.345 0.000 1.134 242 N CA -0.232 52.636 53.050 -0.304 0.000 0.856 242 N CB 0.483 38.843 38.487 -0.211 0.000 1.068 242 N HN 0.323 nan 8.380 nan 0.000 0.510 243 L N 0.602 121.718 121.223 -0.179 0.000 2.131 243 L HA -0.108 4.233 4.340 0.001 0.000 0.210 243 L C 1.508 178.299 176.870 -0.131 0.000 1.092 243 L CA 1.407 56.208 54.840 -0.066 0.000 0.759 243 L CB -0.551 41.516 42.059 0.013 0.000 0.903 243 L HN 0.120 nan 8.230 nan 0.000 0.435 244 N N 0.380 118.959 118.700 -0.203 0.000 2.258 244 N HA -0.174 4.567 4.740 0.001 0.000 0.187 244 N C 1.749 177.201 175.510 -0.096 0.000 1.012 244 N CA 1.554 54.513 53.050 -0.151 0.000 0.870 244 N CB -0.022 38.408 38.487 -0.096 0.000 0.977 244 N HN 0.436 nan 8.380 nan 0.000 0.434 245 A N 0.107 122.797 122.820 -0.217 0.000 2.015 245 A HA 0.010 4.331 4.320 0.001 0.000 0.219 245 A C 1.850 179.441 177.584 0.011 0.000 1.163 245 A CA 1.356 53.340 52.037 -0.089 0.000 0.646 245 A CB -0.502 18.394 19.000 -0.174 0.000 0.806 245 A HN 0.557 nan 8.150 nan 0.000 0.448 246 I N -3.466 117.135 120.570 0.052 0.000 4.338 246 I HA 0.296 4.466 4.170 0.001 0.000 0.329 246 I C 0.490 176.739 176.117 0.220 0.000 1.378 246 I CA -0.567 60.831 61.300 0.163 0.000 1.170 246 I CB -0.259 37.858 38.000 0.196 0.000 1.206 246 I HN 0.229 nan 8.210 nan 0.000 0.432 247 M N 1.407 121.086 119.600 0.131 0.000 2.261 247 M HA 0.393 4.873 4.480 0.001 0.000 0.350 247 M C 1.093 177.455 176.300 0.103 0.000 1.343 247 M CA 1.410 56.763 55.300 0.089 0.000 1.003 247 M CB -0.031 32.575 32.600 0.011 0.000 1.848 247 M HN 0.376 nan 8.290 nan 0.000 0.456 248 G N 2.547 111.348 108.800 0.002 0.000 2.284 248 G HA2 -0.261 3.700 3.960 0.001 0.000 0.247 248 G HA3 -0.261 3.700 3.960 0.001 0.000 0.247 248 G C 0.168 174.895 174.900 -0.289 0.000 1.012 248 G CA 0.518 45.516 45.100 -0.170 0.000 0.618 248 G HN 0.915 nan 8.290 nan 0.000 0.521 249 W N 0.760 122.043 121.300 -0.028 0.000 2.640 249 W HA 0.721 5.382 4.660 0.001 0.000 0.271 249 W C 1.267 177.771 176.519 -0.025 0.000 1.218 249 W CA 1.117 58.444 57.345 -0.030 0.000 1.382 249 W CB 0.452 29.892 29.460 -0.032 0.000 1.067 249 W HN 0.814 nan 8.180 nan 0.000 0.590 250 A N 0.328 123.272 122.820 0.207 0.000 2.572 250 A HA 0.822 5.142 4.320 0.001 0.000 0.295 250 A C -0.946 176.686 177.584 0.080 0.000 1.072 250 A CA -0.920 51.199 52.037 0.136 0.000 0.691 250 A CB 1.176 20.286 19.000 0.184 0.000 1.291 250 A HN 0.025 nan 8.150 nan 0.000 0.404 251 R N 2.157 122.677 120.500 0.034 0.000 2.599 251 R HA 0.441 4.782 4.340 0.001 0.000 0.295 251 R C -2.080 174.167 176.300 -0.088 0.000 0.963 251 R CA -1.921 54.154 56.100 -0.042 0.000 0.883 251 R CB 2.127 32.404 30.300 -0.039 0.000 1.171 251 R HN 0.507 nan 8.270 nan 0.000 0.450 252 P HA -0.188 nan 4.420 nan 0.000 0.218 252 P C 1.175 178.465 177.300 -0.017 0.000 1.148 252 P CA 1.483 64.368 63.100 -0.359 0.000 0.822 252 P CB 0.210 31.130 31.700 -1.301 0.000 0.784 253 G N 0.717 109.477 108.800 -0.067 0.000 2.422 253 G HA2 -0.216 3.744 3.960 0.001 0.000 0.218 253 G HA3 -0.216 3.744 3.960 0.001 0.000 0.218 253 G C 1.154 176.065 174.900 0.018 0.000 1.146 253 G CA 0.773 45.871 45.100 -0.003 0.000 0.769 253 G HN 0.208 nan 8.290 nan 0.000 0.547 254 D N 0.204 120.613 120.400 0.014 0.000 2.347 254 D HA 0.032 4.672 4.640 0.001 0.000 0.215 254 D C 2.350 178.672 176.300 0.037 0.000 0.976 254 D CA 0.399 54.413 54.000 0.023 0.000 0.884 254 D CB -0.011 40.803 40.800 0.023 0.000 0.915 254 D HN 0.365 nan 8.370 nan 0.000 0.526 255 M N -0.862 118.776 119.600 0.063 0.000 2.541 255 M HA 0.142 4.622 4.480 0.001 0.000 0.252 255 M C 1.204 177.460 176.300 -0.074 0.000 1.125 255 M CA 0.699 56.032 55.300 0.055 0.000 1.091 255 M CB 0.702 33.404 32.600 0.169 0.000 1.420 255 M HN 0.118 nan 8.290 nan 0.000 0.486 256 G N 0.170 108.935 108.800 -0.058 0.000 2.184 256 G HA2 -0.196 3.764 3.960 0.001 0.000 0.206 256 G HA3 -0.196 3.764 3.960 0.001 0.000 0.206 256 G C -0.132 174.673 174.900 -0.159 0.000 0.995 256 G CA -0.773 44.254 45.100 -0.121 0.000 0.651 256 G HN 0.290 nan 8.290 nan 0.000 0.511 257 F N 1.862 121.783 119.950 -0.049 0.000 2.484 257 F HA 0.354 4.881 4.527 0.001 0.000 0.360 257 F C 1.472 177.250 175.800 -0.036 0.000 1.101 257 F CA 0.285 58.257 58.000 -0.046 0.000 1.251 257 F CB 0.764 39.700 39.000 -0.106 0.000 1.132 257 F HN -0.008 nan 8.300 nan 0.000 0.570 258 D N 1.108 121.610 120.400 0.170 0.000 2.301 258 D HA 0.034 4.674 4.640 0.001 0.000 0.206 258 D C 0.073 176.370 176.300 -0.005 0.000 0.979 258 D CA 0.928 54.980 54.000 0.088 0.000 0.874 258 D CB 0.864 41.713 40.800 0.082 0.000 0.968 258 D HN 0.231 nan 8.370 nan 0.000 0.510 259 V N 0.479 120.400 119.914 0.012 0.000 3.012 259 V HA 0.563 4.684 4.120 0.001 0.000 0.307 259 V C -1.550 174.396 176.094 -0.246 0.000 1.166 259 V CA -0.728 61.526 62.300 -0.078 0.000 0.974 259 V CB 2.427 34.249 31.823 -0.002 0.000 1.040 259 V HN -0.059 nan 8.190 nan 0.000 0.428 260 V N 3.621 123.386 119.914 -0.248 0.000 3.114 260 V HA 0.785 4.905 4.120 0.001 0.000 0.308 260 V C -1.188 174.803 176.094 -0.172 0.000 1.168 260 V CA -0.218 61.892 62.300 -0.317 0.000 1.015 260 V CB 1.930 33.680 31.823 -0.121 0.000 1.050 260 V HN 1.443 nan 8.190 nan 0.000 0.433 261 H N 2.948 121.909 119.070 -0.181 0.000 2.690 261 H HA 0.813 5.370 4.556 0.001 0.000 0.368 261 H C -1.931 173.384 175.328 -0.022 0.000 1.150 261 H CA -1.088 54.939 56.048 -0.035 0.000 1.174 261 H CB 2.281 32.094 29.762 0.085 0.000 1.684 261 H HN 0.756 nan 8.280 nan 0.000 0.538 262 L N 1.846 123.125 121.223 0.095 0.000 2.303 262 L HA 0.358 4.698 4.340 0.001 0.000 0.266 262 L C -0.635 176.342 176.870 0.178 0.000 1.011 262 L CA -1.135 53.738 54.840 0.055 0.000 0.818 262 L CB 1.833 43.939 42.059 0.078 0.000 1.326 262 L HN 0.635 nan 8.230 nan 0.000 0.435 263 N N 1.116 119.866 118.700 0.082 0.000 2.626 263 N HA 0.293 5.033 4.740 0.001 0.000 0.249 263 N C 0.352 175.829 175.510 -0.055 0.000 1.021 263 N CA -0.498 52.499 53.050 -0.087 0.000 0.886 263 N CB 1.486 39.770 38.487 -0.340 0.000 1.149 263 N HN 0.405 nan 8.380 nan 0.000 0.517 264 L N 1.613 122.893 121.223 0.095 0.000 2.131 264 L HA -0.147 4.194 4.340 0.001 0.000 0.210 264 L C 2.166 179.081 176.870 0.075 0.000 1.092 264 L CA 1.537 56.479 54.840 0.169 0.000 0.759 264 L CB -0.744 41.365 42.059 0.082 0.000 0.903 264 L HN 0.714 nan 8.230 nan 0.000 0.435 265 H N -2.263 116.762 119.070 -0.074 0.000 2.556 265 H HA 0.099 4.655 4.556 0.001 0.000 0.268 265 H C 1.378 176.489 175.328 -0.362 0.000 0.996 265 H CA 0.403 56.298 56.048 -0.255 0.000 1.157 265 H CB 0.075 29.656 29.762 -0.301 0.000 1.355 265 H HN 0.353 nan 8.280 nan 0.000 0.597 266 K N 0.340 120.509 120.400 -0.385 0.000 2.446 266 K HA 0.117 4.437 4.320 0.001 0.000 0.238 266 K C 2.020 178.533 176.600 -0.146 0.000 1.193 266 K CA 0.691 56.849 56.287 -0.214 0.000 0.782 266 K CB 0.285 32.659 32.500 -0.211 0.000 1.506 266 K HN -0.015 nan 8.250 nan 0.000 0.417 267 T N 1.218 115.675 114.554 -0.163 0.000 2.788 267 T HA -0.067 4.284 4.350 0.001 0.000 0.268 267 T C 0.923 175.318 174.700 -0.509 0.000 1.044 267 T CA 1.321 63.226 62.100 -0.325 0.000 1.139 267 T CB -0.143 68.459 68.868 -0.445 0.000 0.867 267 T HN 0.052 nan 8.240 nan 0.000 0.454 268 F N 1.659 121.542 119.950 -0.111 0.000 2.750 268 F HA 0.276 4.803 4.527 0.001 0.000 0.297 268 F C 1.470 177.001 175.800 -0.448 0.000 1.138 268 F CA -0.117 57.777 58.000 -0.177 0.000 1.346 268 F CB -0.703 38.314 39.000 0.028 0.000 0.965 268 F HN 0.236 nan 8.300 nan 0.000 0.514 269 T N -3.636 110.704 114.554 -0.357 0.000 7.578 269 T HA -0.250 4.101 4.350 0.001 0.000 0.299 269 T C 0.249 174.862 174.700 -0.146 0.000 2.097 269 T CA 0.487 62.397 62.100 -0.316 0.000 3.248 269 T CB -2.703 65.876 68.868 -0.481 0.000 2.014 269 T HN -0.002 nan 8.240 nan 0.000 1.198 270 V N 4.712 124.575 119.914 -0.086 0.000 2.617 270 V HA 0.284 4.405 4.120 0.001 0.000 0.304 270 V C -1.149 174.870 176.094 -0.124 0.000 1.040 270 V CA -0.671 61.592 62.300 -0.061 0.000 1.149 270 V CB 0.249 32.060 31.823 -0.020 0.000 0.914 270 V HN 0.483 nan 8.190 nan 0.000 0.487 271 P HA 0.008 nan 4.420 nan 0.000 0.266 271 P C 0.050 177.279 177.300 -0.118 0.000 1.195 271 P CA 0.173 63.222 63.100 -0.085 0.000 0.768 271 P CB 0.527 32.195 31.700 -0.053 0.000 0.838 272 H N 1.692 120.723 119.070 -0.066 0.000 2.495 272 H HA 0.080 4.636 4.556 0.001 0.000 0.287 272 H C 1.730 177.016 175.328 -0.070 0.000 1.033 272 H CA 1.494 57.507 56.048 -0.058 0.000 1.307 272 H CB -0.658 29.038 29.762 -0.111 0.000 1.401 272 H HN 0.747 nan 8.280 nan 0.000 0.555 273 G N 0.309 109.123 108.800 0.024 0.000 2.361 273 G HA2 -0.252 3.709 3.960 0.001 0.000 0.294 273 G HA3 -0.252 3.709 3.960 0.001 0.000 0.294 273 G C 1.259 176.159 174.900 -0.001 0.000 1.004 273 G CA 0.628 45.724 45.100 -0.007 0.000 0.870 273 G HN 1.008 nan 8.290 nan 0.000 0.510 274 G N -2.132 106.671 108.800 0.004 0.000 2.179 274 G HA2 0.223 4.184 3.960 0.001 0.000 0.257 274 G HA3 0.223 4.184 3.960 0.001 0.000 0.257 274 G C 1.710 176.618 174.900 0.015 0.000 1.010 274 G CA 0.930 46.032 45.100 0.004 0.000 0.736 274 G HN 2.594 nan 8.290 nan 0.000 0.513 275 G N -2.748 106.066 108.800 0.022 0.000 3.110 275 G HA2 0.556 4.516 3.960 0.001 0.000 0.205 275 G HA3 0.556 4.516 3.960 0.001 0.000 0.205 275 G C 1.187 176.078 174.900 -0.015 0.000 1.019 275 G CA 1.093 46.204 45.100 0.018 0.000 0.826 275 G HN 2.545 nan 8.290 nan 0.000 0.481 276 G N -0.398 108.377 108.800 -0.043 0.000 2.315 276 G HA2 0.649 4.609 3.960 0.001 0.000 0.294 276 G HA3 0.649 4.609 3.960 0.001 0.000 0.294 276 G C -3.153 171.691 174.900 -0.093 0.000 1.300 276 G CA 0.299 45.332 45.100 -0.111 0.000 0.843 276 G HN 0.520 nan 8.290 nan 0.000 0.527 277 P HA 0.618 nan 4.420 nan 0.000 0.279 277 P C 0.249 177.384 177.300 -0.275 0.000 1.276 277 P CA 0.359 63.359 63.100 -0.167 0.000 0.801 277 P CB 1.932 33.564 31.700 -0.114 0.000 1.127 278 G N -1.098 107.473 108.800 -0.381 0.000 3.195 278 G HA2 0.552 4.512 3.960 0.001 0.000 0.217 278 G HA3 0.552 4.512 3.960 0.001 0.000 0.217 278 G C -1.365 173.405 174.900 -0.217 0.000 1.166 278 G CA -0.537 44.213 45.100 -0.584 0.000 0.812 278 G HN 0.662 nan 8.290 nan 0.000 0.617 279 S N -1.640 114.049 115.700 -0.018 0.000 2.584 279 S HA 0.546 5.016 4.470 0.001 0.000 0.280 279 S C -0.579 174.136 174.600 0.192 0.000 1.162 279 S CA 0.243 58.493 58.200 0.084 0.000 0.951 279 S CB 1.026 64.254 63.200 0.046 0.000 1.108 279 S HN 1.610 nan 8.310 nan 0.000 0.464 280 G N 4.608 113.495 108.800 0.144 0.000 4.487 280 G HA2 0.532 4.493 3.960 0.001 0.000 0.339 280 G HA3 0.532 4.493 3.960 0.001 0.000 0.339 280 G C -3.113 171.851 174.900 0.107 0.000 1.482 280 G CA -1.486 43.710 45.100 0.160 0.000 1.069 280 G HN 0.488 nan 8.290 nan 0.000 0.515 281 P HA 0.156 nan 4.420 nan 0.000 0.266 281 P C -0.146 177.183 177.300 0.048 0.000 1.195 281 P CA -0.004 63.108 63.100 0.020 0.000 0.768 281 P CB 1.582 33.257 31.700 -0.042 0.000 0.838 282 V N 3.633 123.561 119.914 0.024 0.000 2.444 282 V HA 0.637 4.758 4.120 0.001 0.000 0.294 282 V C 0.655 176.742 176.094 -0.012 0.000 1.022 282 V CA -0.266 62.055 62.300 0.035 0.000 0.850 282 V CB 1.609 33.465 31.823 0.056 0.000 0.992 282 V HN 0.706 nan 8.190 nan 0.000 0.426 283 G N 3.219 111.999 108.800 -0.033 0.000 2.432 283 G HA2 0.794 4.754 3.960 0.001 0.000 0.331 283 G HA3 0.794 4.754 3.960 0.001 0.000 0.331 283 G C -0.842 174.021 174.900 -0.061 0.000 1.170 283 G CA -0.496 44.570 45.100 -0.056 0.000 0.943 283 G HN 1.053 nan 8.290 nan 0.000 0.483 284 V N -1.949 117.925 119.914 -0.067 0.000 3.159 284 V HA 0.697 4.818 4.120 0.001 0.000 0.308 284 V C -0.712 175.327 176.094 -0.092 0.000 1.190 284 V CA -1.568 60.680 62.300 -0.087 0.000 1.037 284 V CB 2.022 33.786 31.823 -0.099 0.000 1.060 284 V HN 0.571 nan 8.190 nan 0.000 0.437 285 K N 1.039 121.365 120.400 -0.124 0.000 2.168 285 K HA 0.590 4.910 4.320 0.001 0.000 0.258 285 K C 1.484 178.024 176.600 -0.100 0.000 1.010 285 K CA 0.268 56.518 56.287 -0.061 0.000 0.929 285 K CB 1.549 34.078 32.500 0.049 0.000 0.998 285 K HN 1.044 nan 8.250 nan 0.000 0.479 286 A N 1.815 124.640 122.820 0.008 0.000 1.927 286 A HA -0.270 4.051 4.320 0.001 0.000 0.220 286 A C 1.860 179.460 177.584 0.028 0.000 1.185 286 A CA 2.463 54.511 52.037 0.019 0.000 0.639 286 A CB -1.220 17.814 19.000 0.057 0.000 0.820 286 A HN 0.938 nan 8.150 nan 0.000 0.451 287 H N -1.817 117.262 119.070 0.016 0.000 2.489 287 H HA 0.146 4.702 4.556 0.001 0.000 0.293 287 H C 1.394 176.789 175.328 0.111 0.000 1.066 287 H CA 1.396 57.485 56.048 0.068 0.000 1.305 287 H CB -0.294 29.513 29.762 0.076 0.000 1.386 287 H HN 0.417 nan 8.280 nan 0.000 0.551 288 L N -0.115 120.882 121.223 -0.377 0.000 2.638 288 L HA 0.376 4.716 4.340 0.001 0.000 0.232 288 L C 2.530 179.391 176.870 -0.014 0.000 1.099 288 L CA 0.342 55.107 54.840 -0.124 0.000 0.883 288 L CB -0.046 41.800 42.059 -0.354 0.000 1.136 288 L HN 0.464 nan 8.230 nan 0.000 0.492 289 A N 1.770 124.530 122.820 -0.100 0.000 1.917 289 A HA -0.129 4.192 4.320 0.001 0.000 0.219 289 A C -0.134 177.363 177.584 -0.145 0.000 1.182 289 A CA 1.655 53.638 52.037 -0.091 0.000 0.633 289 A CB -1.681 17.275 19.000 -0.073 0.000 0.819 289 A HN 0.276 nan 8.150 nan 0.000 0.448 290 P HA -0.140 nan 4.420 nan 0.000 0.228 290 P C 0.201 177.208 177.300 -0.487 0.000 1.151 290 P CA 1.022 63.866 63.100 -0.427 0.000 0.770 290 P CB -0.264 31.105 31.700 -0.552 0.000 0.786 291 Y N -1.022 119.295 120.300 0.028 0.000 2.457 291 Y HA 0.239 4.790 4.550 0.001 0.000 0.263 291 Y C 1.529 177.439 175.900 0.018 0.000 1.164 291 Y CA -0.682 57.438 58.100 0.034 0.000 1.274 291 Y CB -0.797 37.694 38.460 0.051 0.000 1.097 291 Y HN -0.186 nan 8.280 nan 0.000 0.523 292 L N 4.135 125.399 121.223 0.068 0.000 2.506 292 L HA 0.053 4.394 4.340 0.001 0.000 0.281 292 L C -1.839 175.053 176.870 0.036 0.000 1.228 292 L CA -1.657 53.207 54.840 0.040 0.000 0.850 292 L CB 0.238 42.293 42.059 -0.006 0.000 1.110 292 L HN -0.045 nan 8.230 nan 0.000 0.496 293 P HA 0.089 nan 4.420 nan 0.000 0.272 293 P C -0.836 176.469 177.300 0.009 0.000 1.230 293 P CA -0.277 62.841 63.100 0.030 0.000 0.788 293 P CB 1.047 32.755 31.700 0.013 0.000 0.949 294 V N -2.222 117.710 119.914 0.031 0.000 2.834 294 V HA 0.662 4.783 4.120 0.001 0.000 0.313 294 V C -2.309 173.756 176.094 -0.048 0.000 1.060 294 V CA -2.649 59.628 62.300 -0.038 0.000 0.989 294 V CB 1.192 33.055 31.823 0.067 0.000 1.041 294 V HN 0.487 nan 8.190 nan 0.000 0.459 295 P HA 0.580 nan 4.420 nan 0.000 0.285 295 P C -1.291 175.823 177.300 -0.310 0.000 1.280 295 P CA -0.768 61.961 63.100 -0.618 0.000 0.862 295 P CB 2.023 32.891 31.700 -1.387 0.000 1.153 296 L N 0.459 121.508 121.223 -0.290 0.000 2.334 296 L HA 0.438 4.779 4.340 0.001 0.000 0.276 296 L C 0.032 176.767 176.870 -0.225 0.000 1.014 296 L CA -1.382 53.346 54.840 -0.188 0.000 0.815 296 L CB 2.036 44.015 42.059 -0.132 0.000 1.268 296 L HN 0.064 nan 8.230 nan 0.000 0.428 297 V N 2.598 122.428 119.914 -0.139 0.000 2.455 297 V HA 0.260 4.381 4.120 0.001 0.000 0.273 297 V C 0.058 176.138 176.094 -0.023 0.000 1.045 297 V CA -0.369 61.868 62.300 -0.105 0.000 0.976 297 V CB 0.753 32.581 31.823 0.008 0.000 0.993 297 V HN 0.653 nan 8.190 nan 0.000 0.475 298 E N 4.286 124.316 120.200 -0.284 0.000 2.359 298 E HA 0.530 4.881 4.350 0.001 0.000 0.266 298 E C -0.627 175.787 176.600 -0.311 0.000 0.920 298 E CA -1.004 55.226 56.400 -0.284 0.000 0.788 298 E CB 2.747 32.111 29.700 -0.560 0.000 1.279 298 E HN 0.726 nan 8.360 nan 0.000 0.438 299 R N -0.169 120.164 120.500 -0.279 0.000 2.360 299 R HA 0.726 5.066 4.340 0.001 0.000 0.318 299 R C 0.178 176.380 176.300 -0.163 0.000 0.950 299 R CA -0.741 55.095 56.100 -0.440 0.000 0.837 299 R CB 1.189 30.878 30.300 -1.018 0.000 1.165 299 R HN 0.460 nan 8.270 nan 0.000 0.458 300 G N 1.156 109.977 108.800 0.035 0.000 2.671 300 G HA2 0.077 4.037 3.960 0.001 0.000 0.275 300 G HA3 0.077 4.037 3.960 0.001 0.000 0.275 300 G C 0.001 174.816 174.900 -0.141 0.000 1.368 300 G CA -0.494 44.618 45.100 0.021 0.000 1.044 300 G HN 0.639 nan 8.290 nan 0.000 0.543 301 E N -0.681 119.442 120.200 -0.129 0.000 2.285 301 E HA 0.003 4.354 4.350 0.001 0.000 0.194 301 E C 2.162 178.678 176.600 -0.141 0.000 0.997 301 E CA 1.143 57.462 56.400 -0.134 0.000 0.845 301 E CB 0.085 29.724 29.700 -0.101 0.000 0.782 301 E HN 0.575 nan 8.360 nan 0.000 0.491 302 E N -0.767 119.346 120.200 -0.144 0.000 2.006 302 E HA 0.222 4.573 4.350 0.001 0.000 0.192 302 E C 1.151 177.671 176.600 -0.133 0.000 0.993 302 E CA 1.042 57.367 56.400 -0.125 0.000 0.808 302 E CB -0.234 29.388 29.700 -0.130 0.000 0.764 302 E HN 0.223 nan 8.360 nan 0.000 0.449 303 G N -1.022 107.686 108.800 -0.154 0.000 2.364 303 G HA2 0.344 4.304 3.960 0.001 0.000 0.286 303 G HA3 0.344 4.304 3.960 0.001 0.000 0.286 303 G C -1.489 173.274 174.900 -0.228 0.000 1.241 303 G CA -1.104 43.854 45.100 -0.237 0.000 0.887 303 G HN 0.034 nan 8.290 nan 0.000 0.484 304 F N 1.137 121.076 119.950 -0.019 0.000 2.418 304 F HA 0.624 5.151 4.527 0.001 0.000 0.341 304 F C 0.507 176.368 175.800 0.100 0.000 1.120 304 F CA 0.419 58.399 58.000 -0.033 0.000 1.232 304 F CB 0.879 39.826 39.000 -0.088 0.000 1.175 304 F HN 0.602 nan 8.300 nan 0.000 0.569 305 Y N 0.169 120.515 120.300 0.077 0.000 2.638 305 Y HA 0.646 5.196 4.550 0.001 0.000 0.335 305 Y C -2.068 173.815 175.900 -0.027 0.000 1.155 305 Y CA -2.028 56.080 58.100 0.013 0.000 1.046 305 Y CB 0.644 39.101 38.460 -0.004 0.000 1.303 305 Y HN 0.218 nan 8.280 nan 0.000 0.460 306 L N 3.243 124.459 121.223 -0.012 0.000 2.260 306 L HA 0.288 4.629 4.340 0.001 0.000 0.289 306 L C -0.483 176.323 176.870 -0.107 0.000 1.057 306 L CA 0.006 54.710 54.840 -0.226 0.000 0.811 306 L CB 0.485 42.354 42.059 -0.317 0.000 1.184 306 L HN 0.738 nan 8.230 nan 0.000 0.429 307 D N 2.709 122.940 120.400 -0.283 0.000 2.313 307 D HA 0.184 4.824 4.640 0.001 0.000 0.239 307 D C 0.389 176.595 176.300 -0.156 0.000 1.142 307 D CA -0.134 53.830 54.000 -0.061 0.000 0.847 307 D CB 0.728 41.459 40.800 -0.115 0.000 1.082 307 D HN 0.277 nan 8.370 nan 0.000 0.480 308 F N 0.743 120.752 119.950 0.100 0.000 2.721 308 F HA 0.102 4.629 4.527 0.001 0.000 0.301 308 F C 1.220 177.059 175.800 0.067 0.000 1.096 308 F CA -0.394 57.654 58.000 0.080 0.000 1.308 308 F CB 0.459 39.511 39.000 0.087 0.000 1.086 308 F HN 0.240 nan 8.300 nan 0.000 0.587 309 D N 1.931 122.465 120.400 0.223 0.000 2.508 309 D HA 0.081 4.721 4.640 0.001 0.000 0.224 309 D C -0.081 176.275 176.300 0.092 0.000 1.171 309 D CA 0.262 54.349 54.000 0.145 0.000 1.006 309 D CB 0.032 40.907 40.800 0.125 0.000 1.073 309 D HN 0.004 nan 8.370 nan 0.000 0.513 310 R N 4.167 124.718 120.500 0.085 0.000 2.639 310 R HA 0.171 4.512 4.340 0.001 0.000 0.273 310 R C -1.740 174.586 176.300 0.044 0.000 1.732 310 R CA -1.252 54.874 56.100 0.042 0.000 1.586 310 R CB 1.536 31.854 30.300 0.030 0.000 1.263 310 R HN 0.263 nan 8.270 nan 0.000 0.615 311 P HA -0.188 nan 4.420 nan 0.000 0.217 311 P C 0.360 177.688 177.300 0.047 0.000 1.148 311 P CA 1.349 64.474 63.100 0.041 0.000 0.834 311 P CB 0.438 32.157 31.700 0.031 0.000 0.783 312 K N -0.408 120.004 120.400 0.020 0.000 2.372 312 K HA 0.145 4.465 4.320 0.001 0.000 0.200 312 K C 0.950 177.619 176.600 0.116 0.000 1.022 312 K CA -0.201 56.122 56.287 0.059 0.000 1.125 312 K CB 0.204 32.670 32.500 -0.056 0.000 0.855 312 K HN 0.015 nan 8.250 nan 0.000 0.524 313 S N 1.398 117.144 115.700 0.077 0.000 2.563 313 S HA -0.006 4.464 4.470 0.001 0.000 0.284 313 S C 1.358 176.037 174.600 0.132 0.000 1.331 313 S CA -0.443 57.816 58.200 0.099 0.000 1.047 313 S CB 0.349 63.596 63.200 0.079 0.000 0.859 313 S HN 0.364 nan 8.310 nan 0.000 0.514 314 I N 1.978 122.628 120.570 0.134 0.000 3.001 314 I HA 0.359 4.529 4.170 0.001 0.000 0.268 314 I C 1.206 177.371 176.117 0.080 0.000 1.267 314 I CA 0.440 61.805 61.300 0.108 0.000 1.472 314 I CB -1.074 36.980 38.000 0.090 0.000 1.089 314 I HN 0.858 nan 8.210 nan 0.000 0.468 315 G N 1.372 110.222 108.800 0.084 0.000 2.395 315 G HA2 -0.081 3.879 3.960 0.001 0.000 0.201 315 G HA3 -0.081 3.879 3.960 0.001 0.000 0.201 315 G C -0.605 174.346 174.900 0.084 0.000 1.206 315 G CA -0.572 44.578 45.100 0.084 0.000 1.210 315 G HN 0.337 nan 8.290 nan 0.000 0.557 316 R N -0.126 120.420 120.500 0.077 0.000 2.599 316 R HA 0.561 4.902 4.340 0.001 0.000 0.295 316 R C 1.071 177.400 176.300 0.049 0.000 0.963 316 R CA -0.034 56.111 56.100 0.075 0.000 0.883 316 R CB 1.954 32.309 30.300 0.091 0.000 1.171 316 R HN 0.987 nan 8.270 nan 0.000 0.450 317 V N -0.182 119.753 119.914 0.035 0.000 3.643 317 V HA 0.343 4.463 4.120 0.001 0.000 0.280 317 V C 0.037 176.241 176.094 0.184 0.000 1.351 317 V CA 0.146 62.474 62.300 0.047 0.000 1.073 317 V CB -0.438 31.285 31.823 -0.166 0.000 0.863 317 V HN 0.781 nan 8.190 nan 0.000 0.436 318 R N -1.461 119.109 120.500 0.116 0.000 2.741 318 R HA 0.581 4.921 4.340 0.001 0.000 0.276 318 R C -0.902 175.363 176.300 -0.059 0.000 1.028 318 R CA -0.011 56.132 56.100 0.071 0.000 0.865 318 R CB 0.451 30.856 30.300 0.175 0.000 1.268 318 R HN -0.060 nan 8.270 nan 0.000 0.475 319 S N 1.322 116.892 115.700 -0.217 0.000 2.579 319 S HA 0.523 4.994 4.470 0.001 0.000 0.275 319 S C -0.196 174.082 174.600 -0.536 0.000 1.345 319 S CA 0.373 58.238 58.200 -0.558 0.000 1.031 319 S CB -0.374 62.206 63.200 -1.034 0.000 0.892 319 S HN 0.437 nan 8.310 nan 0.000 0.529 320 F N -0.611 119.213 119.950 -0.211 0.000 2.183 320 F HA -0.312 4.216 4.527 0.001 0.000 0.318 320 F C 0.756 176.230 175.800 -0.544 0.000 0.958 320 F CA 1.010 58.613 58.000 -0.661 0.000 0.912 320 F CB -1.435 37.125 39.000 -0.733 0.000 4.135 320 F HN 0.686 nan 8.300 nan 0.000 0.137 321 Y N 0.423 120.879 120.300 0.260 0.000 2.527 321 Y HA 0.608 5.158 4.550 0.001 0.000 0.247 321 Y C 0.901 176.858 175.900 0.095 0.000 1.138 321 Y CA -0.299 57.876 58.100 0.125 0.000 1.228 321 Y CB 0.637 39.142 38.460 0.076 0.000 1.252 321 Y HN 1.012 nan 8.280 nan 0.000 0.531 322 G N 0.294 109.196 108.800 0.171 0.000 2.339 322 G HA2 -0.103 3.857 3.960 0.001 0.000 0.381 322 G HA3 -0.103 3.857 3.960 0.001 0.000 0.381 322 G C -1.422 173.554 174.900 0.127 0.000 1.400 322 G CA -1.296 43.885 45.100 0.135 0.000 1.002 322 G HN -0.051 nan 8.290 nan 0.000 0.633 323 N N 0.835 119.582 118.700 0.079 0.000 2.895 323 N HA 0.179 4.919 4.740 0.001 0.000 0.277 323 N C 1.174 176.707 175.510 0.038 0.000 1.185 323 N CA -0.327 52.753 53.050 0.050 0.000 1.106 323 N CB 0.081 38.568 38.487 -0.001 0.000 1.422 323 N HN 0.488 nan 8.380 nan 0.000 0.521 324 F N 1.749 121.670 119.950 -0.047 0.000 2.087 324 F HA -0.245 4.283 4.527 0.001 0.000 0.299 324 F C 1.714 177.443 175.800 -0.119 0.000 1.100 324 F CA 1.567 59.516 58.000 -0.084 0.000 1.226 324 F CB 0.016 38.969 39.000 -0.078 0.000 0.983 324 F HN 0.354 nan 8.300 nan 0.000 0.479 325 L N -0.541 120.598 121.223 -0.141 0.000 2.191 325 L HA -0.191 4.149 4.340 0.001 0.000 0.212 325 L C 2.684 179.404 176.870 -0.251 0.000 1.103 325 L CA 1.015 55.723 54.840 -0.220 0.000 0.769 325 L CB -1.232 40.807 42.059 -0.035 0.000 0.908 325 L HN 0.272 nan 8.230 nan 0.000 0.438 326 A N 0.210 122.919 122.820 -0.185 0.000 1.929 326 A HA -0.072 4.248 4.320 0.001 0.000 0.216 326 A C 2.241 179.701 177.584 -0.207 0.000 1.176 326 A CA 0.891 52.839 52.037 -0.149 0.000 0.628 326 A CB -0.436 18.510 19.000 -0.090 0.000 0.816 326 A HN 0.336 nan 8.150 nan 0.000 0.444 327 L N -0.438 120.609 121.223 -0.295 0.000 2.083 327 L HA -0.161 4.180 4.340 0.001 0.000 0.209 327 L C 2.483 179.113 176.870 -0.399 0.000 1.083 327 L CA 1.025 55.669 54.840 -0.326 0.000 0.752 327 L CB -0.762 41.079 42.059 -0.364 0.000 0.899 327 L HN 0.227 nan 8.230 nan 0.000 0.433 328 V N 0.071 119.599 119.914 -0.643 0.000 2.287 328 V HA -0.298 3.822 4.120 0.001 0.000 0.248 328 V C 2.673 178.609 176.094 -0.262 0.000 1.053 328 V CA 1.813 63.752 62.300 -0.602 0.000 1.027 328 V CB -0.651 30.737 31.823 -0.725 0.000 0.646 328 V HN 0.435 nan 8.190 nan 0.000 0.447 329 R N 0.156 120.510 120.500 -0.243 0.000 2.073 329 R HA -0.140 4.200 4.340 0.001 0.000 0.234 329 R C 2.440 178.562 176.300 -0.296 0.000 1.134 329 R CA 1.566 57.503 56.100 -0.271 0.000 0.952 329 R CB -0.656 29.557 30.300 -0.144 0.000 0.850 329 R HN 0.540 nan 8.270 nan 0.000 0.433 330 A N 0.346 123.094 122.820 -0.120 0.000 1.930 330 A HA -0.194 4.127 4.320 0.001 0.000 0.217 330 A C 1.907 179.534 177.584 0.072 0.000 1.175 330 A CA 1.059 53.098 52.037 0.003 0.000 0.627 330 A CB -0.797 18.151 19.000 -0.087 0.000 0.815 330 A HN 0.615 nan 8.150 nan 0.000 0.443 331 W N 0.675 121.881 121.300 -0.155 0.000 2.358 331 W HA -0.141 4.520 4.660 0.001 0.000 0.303 331 W C 2.407 178.891 176.519 -0.059 0.000 1.208 331 W CA 2.275 59.578 57.345 -0.069 0.000 1.274 331 W CB -0.093 29.286 29.460 -0.134 0.000 1.138 331 W HN 0.349 nan 8.180 nan 0.000 0.515 332 A N -0.515 122.470 122.820 0.275 0.000 1.908 332 A HA -0.276 4.044 4.320 0.001 0.000 0.218 332 A C 1.831 179.422 177.584 0.012 0.000 1.181 332 A CA 1.772 53.892 52.037 0.140 0.000 0.627 332 A CB -1.635 17.365 19.000 0.000 0.000 0.818 332 A HN 0.574 nan 8.150 nan 0.000 0.445 333 Y N 0.536 120.725 120.300 -0.185 0.000 2.097 333 Y HA -0.197 4.353 4.550 0.001 0.000 0.282 333 Y C 2.020 177.910 175.900 -0.017 0.000 1.152 333 Y CA 1.715 59.843 58.100 0.047 0.000 1.136 333 Y CB -0.448 38.096 38.460 0.141 0.000 0.975 333 Y HN 0.271 nan 8.280 nan 0.000 0.498 334 I N -0.222 120.266 120.570 -0.136 0.000 2.286 334 I HA -0.281 3.889 4.170 0.001 0.000 0.248 334 I C 2.195 178.018 176.117 -0.489 0.000 1.115 334 I CA 1.050 62.146 61.300 -0.341 0.000 1.392 334 I CB -0.332 37.499 38.000 -0.281 0.000 1.065 334 I HN 0.093 nan 8.210 nan 0.000 0.418 335 R N 0.171 120.335 120.500 -0.561 0.000 2.235 335 R HA -0.007 4.333 4.340 0.001 0.000 0.213 335 R C 2.095 178.197 176.300 -0.329 0.000 1.059 335 R CA 0.976 56.718 56.100 -0.597 0.000 0.997 335 R CB -0.956 28.794 30.300 -0.917 0.000 0.884 335 R HN 0.345 nan 8.270 nan 0.000 0.462 336 T N 1.101 115.521 114.554 -0.223 0.000 2.814 336 T HA 0.003 4.354 4.350 0.001 0.000 0.254 336 T C 1.785 176.390 174.700 -0.159 0.000 1.037 336 T CA 0.659 62.691 62.100 -0.113 0.000 1.143 336 T CB -0.018 68.860 68.868 0.017 0.000 0.866 336 T HN -0.015 nan 8.240 nan 0.000 0.431 337 L N 0.566 121.638 121.223 -0.251 0.000 2.131 337 L HA 0.311 4.652 4.340 0.001 0.000 0.206 337 L C 1.630 178.356 176.870 -0.241 0.000 1.087 337 L CA 1.128 55.815 54.840 -0.255 0.000 0.767 337 L CB -1.250 40.579 42.059 -0.384 0.000 0.917 337 L HN 0.538 nan 8.230 nan 0.000 0.441 338 G N -0.896 107.728 108.800 -0.294 0.000 2.804 338 G HA2 -0.320 3.640 3.960 0.001 0.000 0.230 338 G HA3 -0.320 3.640 3.960 0.001 0.000 0.230 338 G C 0.489 175.245 174.900 -0.240 0.000 1.386 338 G CA 0.014 44.949 45.100 -0.275 0.000 0.875 338 G HN 0.237 nan 8.290 nan 0.000 0.557 339 L N -0.102 120.991 121.223 -0.216 0.000 2.017 339 L HA 0.049 4.390 4.340 0.001 0.000 0.208 339 L C 2.710 179.463 176.870 -0.195 0.000 1.073 339 L CA 3.102 57.823 54.840 -0.198 0.000 0.745 339 L CB -0.653 41.293 42.059 -0.189 0.000 0.894 339 L HN 0.670 nan 8.230 nan 0.000 0.432 340 E N -0.124 119.972 120.200 -0.174 0.000 2.150 340 E HA -0.105 4.245 4.350 0.001 0.000 0.193 340 E C 2.135 178.665 176.600 -0.117 0.000 0.985 340 E CA 1.123 57.432 56.400 -0.152 0.000 0.814 340 E CB -0.741 28.886 29.700 -0.121 0.000 0.752 340 E HN 0.641 nan 8.360 nan 0.000 0.466 341 G N 0.917 109.640 108.800 -0.128 0.000 2.408 341 G HA2 -0.171 3.790 3.960 0.001 0.000 0.217 341 G HA3 -0.171 3.790 3.960 0.001 0.000 0.217 341 G C 1.729 176.565 174.900 -0.107 0.000 1.150 341 G CA 0.301 45.334 45.100 -0.112 0.000 0.776 341 G HN 0.173 nan 8.290 nan 0.000 0.542 342 L N -0.244 120.890 121.223 -0.147 0.000 2.109 342 L HA 0.026 4.366 4.340 0.001 0.000 0.207 342 L C 2.922 179.781 176.870 -0.018 0.000 1.086 342 L CA 0.978 55.750 54.840 -0.114 0.000 0.760 342 L CB -0.256 41.722 42.059 -0.136 0.000 0.910 342 L HN 0.147 nan 8.230 nan 0.000 0.437 343 K N 0.245 120.607 120.400 -0.063 0.000 2.057 343 K HA -0.215 4.105 4.320 0.001 0.000 0.206 343 K C 2.176 178.952 176.600 0.293 0.000 1.050 343 K CA 1.239 57.523 56.287 -0.004 0.000 0.935 343 K CB -0.036 32.211 32.500 -0.422 0.000 0.715 343 K HN 0.148 nan 8.250 nan 0.000 0.439 344 K N 0.865 121.341 120.400 0.128 0.000 2.057 344 K HA -0.130 4.191 4.320 0.001 0.000 0.207 344 K C 2.087 178.768 176.600 0.136 0.000 1.049 344 K CA 1.225 57.599 56.287 0.145 0.000 0.931 344 K CB -0.093 32.443 32.500 0.059 0.000 0.714 344 K HN 0.101 nan 8.250 nan 0.000 0.440 345 A N 1.198 124.077 122.820 0.099 0.000 1.883 345 A HA -0.152 4.169 4.320 0.001 0.000 0.217 345 A C 2.367 180.016 177.584 0.109 0.000 1.186 345 A CA 2.070 54.163 52.037 0.094 0.000 0.624 345 A CB -0.967 18.082 19.000 0.082 0.000 0.822 345 A HN 0.504 nan 8.150 nan 0.000 0.444 346 A N -0.282 122.628 122.820 0.152 0.000 1.902 346 A HA 0.148 4.468 4.320 0.001 0.000 0.217 346 A C 2.522 180.146 177.584 0.068 0.000 1.181 346 A CA 2.230 54.351 52.037 0.141 0.000 0.623 346 A CB -1.050 18.110 19.000 0.266 0.000 0.818 346 A HN 1.105 nan 8.150 nan 0.000 0.443 347 A N -0.403 122.481 122.820 0.108 0.000 1.902 347 A HA -0.007 4.313 4.320 0.001 0.000 0.217 347 A C 2.115 179.688 177.584 -0.018 0.000 1.181 347 A CA 1.480 53.482 52.037 -0.058 0.000 0.623 347 A CB -0.544 18.482 19.000 0.044 0.000 0.818 347 A HN 0.469 nan 8.150 nan 0.000 0.443 348 L N -1.056 120.190 121.223 0.038 0.000 2.313 348 L HA -0.060 4.280 4.340 0.001 0.000 0.214 348 L C 2.927 179.823 176.870 0.044 0.000 1.119 348 L CA 0.633 55.490 54.840 0.028 0.000 0.809 348 L CB -0.395 41.684 42.059 0.033 0.000 0.933 348 L HN 0.442 nan 8.230 nan 0.000 0.449 349 A N -0.235 122.623 122.820 0.063 0.000 1.897 349 A HA -0.097 4.224 4.320 0.001 0.000 0.215 349 A C 2.303 179.948 177.584 0.101 0.000 1.181 349 A CA 1.281 53.373 52.037 0.092 0.000 0.620 349 A CB -0.564 18.501 19.000 0.109 0.000 0.821 349 A HN 0.152 nan 8.150 nan 0.000 0.443 350 V N -0.251 119.703 119.914 0.066 0.000 2.358 350 V HA -0.198 3.923 4.120 0.001 0.000 0.246 350 V C 2.479 178.604 176.094 0.051 0.000 1.047 350 V CA 1.853 64.188 62.300 0.057 0.000 1.035 350 V CB -0.705 31.101 31.823 -0.029 0.000 0.658 350 V HN 0.575 nan 8.190 nan 0.000 0.452 351 L N 0.804 122.039 121.223 0.020 0.000 2.046 351 L HA -0.139 4.202 4.340 0.001 0.000 0.208 351 L C 2.145 179.065 176.870 0.083 0.000 1.077 351 L CA 1.966 56.821 54.840 0.024 0.000 0.747 351 L CB -0.994 41.053 42.059 -0.020 0.000 0.896 351 L HN 0.291 nan 8.230 nan 0.000 0.432 352 N N 0.055 118.806 118.700 0.086 0.000 2.120 352 N HA -0.131 4.609 4.740 0.001 0.000 0.188 352 N C 1.812 177.451 175.510 0.215 0.000 1.024 352 N CA 1.598 54.731 53.050 0.137 0.000 0.852 352 N CB -0.487 38.064 38.487 0.107 0.000 1.003 352 N HN 0.538 nan 8.380 nan 0.000 0.424 353 A N 0.738 123.679 122.820 0.202 0.000 1.873 353 A HA -0.078 4.242 4.320 0.001 0.000 0.215 353 A C 2.267 179.988 177.584 0.230 0.000 1.186 353 A CA 1.240 53.455 52.037 0.298 0.000 0.616 353 A CB -0.461 18.694 19.000 0.257 0.000 0.823 353 A HN 0.207 nan 8.150 nan 0.000 0.442 354 R N -2.230 118.346 120.500 0.126 0.000 2.092 354 R HA -0.156 4.184 4.340 0.001 0.000 0.231 354 R C 2.059 178.364 176.300 0.010 0.000 1.119 354 R CA 1.716 57.829 56.100 0.023 0.000 0.970 354 R CB -0.416 29.904 30.300 0.034 0.000 0.864 354 R HN 0.643 nan 8.270 nan 0.000 0.440 355 Y N 0.676 120.957 120.300 -0.031 0.000 2.133 355 Y HA -0.218 4.332 4.550 0.001 0.000 0.287 355 Y C 1.882 177.760 175.900 -0.037 0.000 1.134 355 Y CA 1.537 59.618 58.100 -0.033 0.000 1.133 355 Y CB -0.449 38.006 38.460 -0.007 0.000 0.987 355 Y HN 0.095 nan 8.280 nan 0.000 0.502 356 L N 1.272 122.542 121.223 0.078 0.000 2.127 356 L HA -0.174 4.166 4.340 0.001 0.000 0.211 356 L C 2.344 179.122 176.870 -0.153 0.000 1.089 356 L CA 1.868 56.734 54.840 0.042 0.000 0.757 356 L CB -0.982 41.264 42.059 0.312 0.000 0.899 356 L HN 0.219 nan 8.230 nan 0.000 0.434 357 K N -0.627 119.488 120.400 -0.475 0.000 2.026 357 K HA -0.183 4.137 4.320 0.001 0.000 0.208 357 K C 1.910 178.219 176.600 -0.486 0.000 1.048 357 K CA 1.460 57.130 56.287 -1.028 0.000 0.929 357 K CB -0.008 31.748 32.500 -1.240 0.000 0.713 357 K HN 0.357 nan 8.250 nan 0.000 0.439 358 E N 1.069 121.058 120.200 -0.353 0.000 2.085 358 E HA -0.178 4.173 4.350 0.001 0.000 0.194 358 E C 2.169 178.620 176.600 -0.249 0.000 0.994 358 E CA 0.903 57.145 56.400 -0.263 0.000 0.801 358 E CB -0.284 29.274 29.700 -0.236 0.000 0.743 358 E HN 0.362 nan 8.360 nan 0.000 0.453 359 L N 0.050 121.087 121.223 -0.310 0.000 2.046 359 L HA -0.206 4.134 4.340 0.001 0.000 0.208 359 L C 2.465 179.257 176.870 -0.131 0.000 1.077 359 L CA 0.671 55.368 54.840 -0.238 0.000 0.747 359 L CB -0.471 41.432 42.059 -0.260 0.000 0.896 359 L HN 0.139 nan 8.230 nan 0.000 0.432 360 L N -0.048 121.104 121.223 -0.118 0.000 2.056 360 L HA -0.171 4.169 4.340 0.001 0.000 0.207 360 L C 2.491 179.394 176.870 0.055 0.000 1.078 360 L CA 1.703 56.513 54.840 -0.050 0.000 0.749 360 L CB -0.682 41.328 42.059 -0.082 0.000 0.901 360 L HN 0.124 nan 8.230 nan 0.000 0.433 361 K N -0.541 119.838 120.400 -0.035 0.000 2.147 361 K HA -0.148 4.172 4.320 0.001 0.000 0.205 361 K C 1.772 178.360 176.600 -0.020 0.000 1.049 361 K CA 1.178 57.456 56.287 -0.014 0.000 0.936 361 K CB -0.053 32.403 32.500 -0.074 0.000 0.722 361 K HN 0.426 nan 8.250 nan 0.000 0.446 362 E N 0.348 120.521 120.200 -0.045 0.000 2.418 362 E HA -0.083 4.268 4.350 0.001 0.000 0.197 362 E C 1.207 177.788 176.600 -0.032 0.000 1.026 362 E CA 0.529 56.900 56.400 -0.049 0.000 0.862 362 E CB 0.255 29.913 29.700 -0.071 0.000 0.799 362 E HN 0.102 nan 8.360 nan 0.000 0.518 363 K N -0.427 119.978 120.400 0.008 0.000 2.404 363 K HA 0.085 4.406 4.320 0.001 0.000 0.194 363 K C 1.135 177.706 176.600 -0.049 0.000 1.023 363 K CA 0.629 56.925 56.287 0.015 0.000 1.094 363 K CB 1.267 33.831 32.500 0.107 0.000 0.841 363 K HN 0.262 nan 8.250 nan 0.000 0.523 364 G N 0.647 109.416 108.800 -0.052 0.000 2.184 364 G HA2 -0.232 3.728 3.960 0.001 0.000 0.206 364 G HA3 -0.232 3.728 3.960 0.001 0.000 0.206 364 G C -0.323 174.442 174.900 -0.225 0.000 0.995 364 G CA -0.499 44.504 45.100 -0.161 0.000 0.651 364 G HN 0.181 nan 8.290 nan 0.000 0.511 365 Y N 1.112 121.357 120.300 -0.092 0.000 2.346 365 Y HA 0.645 5.195 4.550 0.001 0.000 0.330 365 Y C 1.312 177.186 175.900 -0.044 0.000 1.178 365 Y CA -0.113 57.949 58.100 -0.064 0.000 1.331 365 Y CB 0.640 39.077 38.460 -0.037 0.000 1.253 365 Y HN 0.165 nan 8.280 nan 0.000 0.529 366 R N 0.879 121.437 120.500 0.097 0.000 2.536 366 R HA 0.681 5.022 4.340 0.001 0.000 0.279 366 R C -1.380 174.964 176.300 0.073 0.000 1.001 366 R CA -0.839 55.289 56.100 0.046 0.000 1.027 366 R CB 1.229 31.532 30.300 0.005 0.000 1.096 366 R HN 0.387 nan 8.270 nan 0.000 0.502 367 V N 4.050 123.983 119.914 0.030 0.000 2.380 367 V HA 0.183 4.303 4.120 0.001 0.000 0.272 367 V C -1.495 174.585 176.094 -0.023 0.000 1.011 367 V CA -1.214 61.114 62.300 0.046 0.000 0.826 367 V CB 1.462 33.306 31.823 0.035 0.000 1.040 367 V HN 0.815 nan 8.190 nan 0.000 0.441 368 P HA -0.144 nan 4.420 nan 0.000 0.217 368 P C -0.050 176.968 177.300 -0.469 0.000 1.148 368 P CA 1.395 64.299 63.100 -0.327 0.000 0.828 368 P CB 0.187 31.620 31.700 -0.445 0.000 0.783 369 Y N 1.174 121.497 120.300 0.038 0.000 2.805 369 Y HA 0.225 4.775 4.550 0.001 0.000 0.339 369 Y C 0.270 176.196 175.900 0.043 0.000 1.012 369 Y CA -1.513 56.609 58.100 0.037 0.000 1.262 369 Y CB 0.264 38.746 38.460 0.037 0.000 1.100 369 Y HN -0.058 nan 8.280 nan 0.000 0.559 370 D N 0.537 121.010 120.400 0.122 0.000 2.930 370 D HA 0.261 4.901 4.640 0.001 0.000 0.304 370 D C 0.651 176.990 176.300 0.066 0.000 1.298 370 D CA -0.219 53.830 54.000 0.080 0.000 0.949 370 D CB 0.363 41.174 40.800 0.018 0.000 1.013 370 D HN 0.562 nan 8.370 nan 0.000 0.510 371 G N 1.238 110.095 108.800 0.096 0.000 2.588 371 G HA2 0.340 4.301 3.960 0.001 0.000 0.278 371 G HA3 0.340 4.301 3.960 0.001 0.000 0.278 371 G C -2.213 172.724 174.900 0.062 0.000 1.307 371 G CA -1.241 43.904 45.100 0.076 0.000 1.016 371 G HN 0.183 nan 8.290 nan 0.000 0.503 372 P HA 0.072 nan 4.420 nan 0.000 0.260 372 P C -0.080 177.259 177.300 0.065 0.000 1.207 372 P CA 0.145 63.267 63.100 0.036 0.000 0.780 372 P CB 0.545 32.255 31.700 0.018 0.000 0.789 373 S N 4.077 119.813 115.700 0.060 0.000 2.549 373 S HA 0.187 4.657 4.470 0.001 0.000 0.283 373 S C 1.233 175.903 174.600 0.117 0.000 1.320 373 S CA -0.406 57.859 58.200 0.108 0.000 1.058 373 S CB 0.220 63.488 63.200 0.113 0.000 0.882 373 S HN 0.352 nan 8.310 nan 0.000 0.498 374 M N 2.446 122.148 119.600 0.169 0.000 2.295 374 M HA 0.160 4.640 4.480 0.001 0.000 0.210 374 M C 1.979 178.415 176.300 0.226 0.000 1.480 374 M CA 0.538 55.954 55.300 0.193 0.000 1.861 374 M CB -1.670 31.095 32.600 0.274 0.000 1.099 374 M HN 0.880 nan 8.290 nan 0.000 0.897 375 H N 0.721 119.839 119.070 0.081 0.000 2.555 375 H HA 0.194 4.750 4.556 0.001 0.000 0.269 375 H C -0.299 175.080 175.328 0.083 0.000 0.988 375 H CA 0.566 56.657 56.048 0.072 0.000 1.178 375 H CB -0.131 29.658 29.762 0.045 0.000 1.373 375 H HN 0.615 nan 8.280 nan 0.000 0.588 376 E N -0.182 119.840 120.200 -0.297 0.000 2.447 376 E HA 0.494 4.845 4.350 0.001 0.000 0.279 376 E C -1.411 175.189 176.600 -0.001 0.000 1.053 376 E CA -1.196 55.028 56.400 -0.295 0.000 0.840 376 E CB 1.899 31.242 29.700 -0.594 0.000 1.409 376 E HN 0.113 nan 8.360 nan 0.000 0.461 377 F N -1.696 118.207 119.950 -0.077 0.000 2.668 377 F HA 0.709 5.236 4.527 0.001 0.000 0.309 377 F C -1.864 173.932 175.800 -0.007 0.000 1.117 377 F CA -1.208 56.781 58.000 -0.018 0.000 0.951 377 F CB 1.314 40.316 39.000 0.002 0.000 1.323 377 F HN 0.233 nan 8.300 nan 0.000 0.451 378 V N 2.236 122.275 119.914 0.210 0.000 2.378 378 V HA 0.850 4.970 4.120 0.001 0.000 0.288 378 V C 0.031 176.265 176.094 0.233 0.000 1.016 378 V CA -0.286 62.079 62.300 0.109 0.000 0.840 378 V CB 0.641 32.515 31.823 0.086 0.000 0.994 378 V HN 1.212 nan 8.190 nan 0.000 0.431 379 A N 4.964 127.904 122.820 0.199 0.000 2.309 379 A HA 0.984 5.304 4.320 0.001 0.000 0.317 379 A C -0.644 177.026 177.584 0.143 0.000 1.134 379 A CA -0.724 51.449 52.037 0.227 0.000 0.866 379 A CB 1.735 20.924 19.000 0.316 0.000 1.329 379 A HN 0.860 nan 8.150 nan 0.000 0.477 380 Q N -0.022 119.877 119.800 0.166 0.000 2.345 380 Q HA 0.605 4.946 4.340 0.001 0.000 0.275 380 Q C -3.040 173.063 176.000 0.172 0.000 1.063 380 Q CA -2.147 53.732 55.803 0.126 0.000 0.819 380 Q CB 2.497 31.276 28.738 0.068 0.000 1.356 380 Q HN 0.478 nan 8.270 nan 0.000 0.418 381 P HA 0.134 nan 4.420 nan 0.000 0.272 381 P C -2.390 174.857 177.300 -0.089 0.000 1.240 381 P CA -0.945 62.142 63.100 -0.021 0.000 0.791 381 P CB -0.153 31.589 31.700 0.070 0.000 0.978 382 P HA -0.006 nan 4.420 nan 0.000 0.271 382 P C 0.060 177.433 177.300 0.122 0.000 1.233 382 P CA 0.155 63.197 63.100 -0.096 0.000 0.789 382 P CB 0.214 31.794 31.700 -0.201 0.000 0.951 383 E N 0.564 120.818 120.200 0.090 0.000 2.568 383 E HA 0.049 4.399 4.350 0.001 0.000 0.262 383 E C 1.226 177.901 176.600 0.125 0.000 0.961 383 E CA 0.700 57.154 56.400 0.091 0.000 0.945 383 E CB -0.922 28.802 29.700 0.041 0.000 0.924 383 E HN 0.862 nan 8.360 nan 0.000 0.467 384 G N 2.024 110.853 108.800 0.048 0.000 2.234 384 G HA2 -0.251 3.709 3.960 0.001 0.000 0.235 384 G HA3 -0.251 3.709 3.960 0.001 0.000 0.235 384 G C -0.195 174.563 174.900 -0.237 0.000 0.997 384 G CA -0.073 44.958 45.100 -0.114 0.000 0.623 384 G HN 0.396 nan 8.290 nan 0.000 0.514 385 F N 1.379 121.325 119.950 -0.006 0.000 2.422 385 F HA 0.754 5.282 4.527 0.001 0.000 0.333 385 F C 0.975 176.798 175.800 0.038 0.000 1.095 385 F CA -0.815 57.191 58.000 0.011 0.000 1.038 385 F CB 1.299 40.289 39.000 -0.016 0.000 1.156 385 F HN -0.095 nan 8.300 nan 0.000 0.483 386 R N 1.096 121.731 120.500 0.225 0.000 2.312 386 R HA 0.539 4.880 4.340 0.001 0.000 0.311 386 R C 0.803 177.213 176.300 0.185 0.000 1.004 386 R CA -0.349 55.869 56.100 0.195 0.000 0.902 386 R CB 1.513 31.914 30.300 0.169 0.000 1.073 386 R HN 0.886 nan 8.270 nan 0.000 0.457 387 A N 3.677 126.566 122.820 0.114 0.000 1.883 387 A HA -0.211 4.109 4.320 0.001 0.000 0.217 387 A C 1.883 179.496 177.584 0.049 0.000 1.186 387 A CA 1.482 53.507 52.037 -0.021 0.000 0.624 387 A CB -0.472 18.299 19.000 -0.382 0.000 0.822 387 A HN 0.717 nan 8.150 nan 0.000 0.444 388 L N 0.307 121.649 121.223 0.198 0.000 2.021 388 L HA -0.248 4.093 4.340 0.001 0.000 0.215 388 L C 1.693 178.633 176.870 0.116 0.000 1.074 388 L CA 2.845 57.821 54.840 0.226 0.000 0.760 388 L CB -0.718 41.508 42.059 0.279 0.000 0.889 388 L HN 0.409 nan 8.230 nan 0.000 0.433 389 D N -0.532 119.942 120.400 0.122 0.000 2.117 389 D HA -0.157 4.484 4.640 0.001 0.000 0.198 389 D C 2.343 178.713 176.300 0.116 0.000 0.982 389 D CA 1.668 55.728 54.000 0.100 0.000 0.828 389 D CB -0.190 40.686 40.800 0.127 0.000 0.967 389 D HN 0.422 nan 8.370 nan 0.000 0.464 390 L N 0.828 122.134 121.223 0.138 0.000 2.141 390 L HA -0.112 4.229 4.340 0.001 0.000 0.209 390 L C 2.586 179.496 176.870 0.066 0.000 1.094 390 L CA 0.853 55.769 54.840 0.127 0.000 0.763 390 L CB -0.395 41.741 42.059 0.128 0.000 0.908 390 L HN -0.035 nan 8.230 nan 0.000 0.437 391 A N 0.080 122.923 122.820 0.038 0.000 1.877 391 A HA -0.176 4.145 4.320 0.001 0.000 0.216 391 A C 2.305 179.874 177.584 -0.025 0.000 1.186 391 A CA 1.410 53.443 52.037 -0.006 0.000 0.620 391 A CB -0.262 18.732 19.000 -0.011 0.000 0.822 391 A HN 0.179 nan 8.150 nan 0.000 0.443 392 K N -0.303 120.083 120.400 -0.023 0.000 2.148 392 K HA -0.077 4.243 4.320 0.001 0.000 0.204 392 K C 2.061 178.630 176.600 -0.052 0.000 1.050 392 K CA 1.213 57.457 56.287 -0.072 0.000 0.942 392 K CB -1.136 31.297 32.500 -0.112 0.000 0.724 392 K HN 0.475 nan 8.250 nan 0.000 0.446 393 G N 1.467 110.290 108.800 0.038 0.000 2.418 393 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 393 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 393 G C 1.515 176.544 174.900 0.215 0.000 1.158 393 G CA 0.292 45.507 45.100 0.192 0.000 0.771 393 G HN 0.117 nan 8.290 nan 0.000 0.545 394 L N -0.001 121.296 121.223 0.124 0.000 2.042 394 L HA 0.019 4.359 4.340 0.001 0.000 0.210 394 L C 2.780 179.756 176.870 0.176 0.000 1.076 394 L CA 1.019 55.944 54.840 0.141 0.000 0.749 394 L CB -0.876 41.225 42.059 0.071 0.000 0.893 394 L HN 0.094 nan 8.230 nan 0.000 0.432 395 L N -0.613 120.645 121.223 0.057 0.000 2.012 395 L HA -0.226 4.114 4.340 0.001 0.000 0.210 395 L C 2.609 179.515 176.870 0.059 0.000 1.073 395 L CA 1.685 56.530 54.840 0.009 0.000 0.748 395 L CB -0.990 41.025 42.059 -0.074 0.000 0.891 395 L HN 0.324 nan 8.230 nan 0.000 0.431 396 E N -0.687 119.563 120.200 0.084 0.000 2.153 396 E HA -0.191 4.159 4.350 0.001 0.000 0.194 396 E C 1.785 178.518 176.600 0.221 0.000 0.988 396 E CA 1.029 57.518 56.400 0.148 0.000 0.811 396 E CB -0.197 29.617 29.700 0.191 0.000 0.746 396 E HN 0.247 nan 8.360 nan 0.000 0.466 397 L N -0.623 120.759 121.223 0.265 0.000 2.599 397 L HA 0.281 4.621 4.340 0.001 0.000 0.230 397 L C 1.556 178.515 176.870 0.148 0.000 1.141 397 L CA 1.086 56.095 54.840 0.282 0.000 0.877 397 L CB -0.248 42.058 42.059 0.411 0.000 1.009 397 L HN 0.351 nan 8.230 nan 0.000 0.447 398 G N -1.983 106.856 108.800 0.064 0.000 2.141 398 G HA2 -0.303 3.658 3.960 0.001 0.000 0.242 398 G HA3 -0.303 3.658 3.960 0.001 0.000 0.242 398 G C 0.278 175.046 174.900 -0.220 0.000 0.982 398 G CA -0.015 45.021 45.100 -0.106 0.000 0.662 398 G HN 0.217 nan 8.290 nan 0.000 0.527 399 F N -0.255 119.752 119.950 0.096 0.000 2.518 399 F HA 0.750 5.277 4.527 0.001 0.000 0.338 399 F C 0.658 176.489 175.800 0.052 0.000 1.065 399 F CA -0.999 57.089 58.000 0.146 0.000 1.012 399 F CB 1.250 40.404 39.000 0.257 0.000 1.297 399 F HN 0.060 nan 8.300 nan 0.000 0.489 400 H N 2.515 121.673 119.070 0.146 0.000 2.495 400 H HA 0.370 4.927 4.556 0.001 0.000 0.348 400 H C -2.749 172.548 175.328 -0.053 0.000 1.113 400 H CA -2.235 53.727 56.048 -0.144 0.000 1.195 400 H CB 2.249 31.630 29.762 -0.635 0.000 1.521 400 H HN 0.227 nan 8.280 nan 0.000 0.509 401 P HA 0.152 nan 4.420 nan 0.000 0.274 401 P C -2.734 174.598 177.300 0.054 0.000 1.256 401 P CA -1.206 61.895 63.100 0.002 0.000 0.795 401 P CB 0.922 32.565 31.700 -0.095 0.000 1.038 402 P HA 0.116 nan 4.420 nan 0.000 0.312 402 P C -0.210 177.079 177.300 -0.019 0.000 1.308 402 P CA -0.092 62.961 63.100 -0.079 0.000 0.743 402 P CB 0.058 31.684 31.700 -0.124 0.000 1.364 403 T N 0.024 114.558 114.554 -0.033 0.000 2.907 403 T HA 0.346 4.696 4.350 0.001 0.000 0.298 403 T C 0.153 174.856 174.700 0.005 0.000 1.017 403 T CA -0.130 61.984 62.100 0.023 0.000 1.118 403 T CB -0.039 68.858 68.868 0.049 0.000 0.948 403 T HN 0.309 nan 8.240 nan 0.000 0.531 404 V N 1.647 121.578 119.914 0.028 0.000 2.864 404 V HA 0.553 4.673 4.120 0.001 0.000 0.314 404 V C -0.663 175.454 176.094 0.038 0.000 1.073 404 V CA -1.169 61.076 62.300 -0.092 0.000 0.956 404 V CB 0.897 32.614 31.823 -0.177 0.000 1.023 404 V HN 0.890 nan 8.190 nan 0.000 0.435 405 Y N 0.965 121.328 120.300 0.105 0.000 3.929 405 Y HA -0.153 4.397 4.550 0.001 0.000 0.225 405 Y C -0.431 175.579 175.900 0.183 0.000 1.200 405 Y CA 1.533 59.699 58.100 0.110 0.000 1.791 405 Y CB -2.036 36.479 38.460 0.091 0.000 1.561 405 Y HN 0.893 nan 8.280 nan 0.000 0.657 406 F N 0.825 120.824 119.950 0.082 0.000 2.635 406 F HA 0.633 5.161 4.527 0.001 0.000 0.314 406 F C -2.691 173.131 175.800 0.036 0.000 1.119 406 F CA -2.354 55.686 58.000 0.066 0.000 1.000 406 F CB 1.799 40.837 39.000 0.062 0.000 1.278 406 F HN -0.260 nan 8.300 nan 0.000 0.446 407 P HA 0.134 nan 4.420 nan 0.000 0.271 407 P C 0.720 177.695 177.300 -0.541 0.000 1.244 407 P CA -0.111 62.127 63.100 -1.436 0.000 0.793 407 P CB 1.133 32.295 31.700 -0.897 0.000 0.984 408 L N 0.797 121.780 121.223 -0.399 0.000 2.376 408 L HA -0.054 4.286 4.340 0.001 0.000 0.219 408 L C 2.133 178.978 176.870 -0.040 0.000 1.133 408 L CA 0.958 55.745 54.840 -0.088 0.000 0.816 408 L CB -0.806 41.248 42.059 -0.009 0.000 0.933 408 L HN 0.396 nan 8.230 nan 0.000 0.449 409 I N -3.302 117.226 120.570 -0.071 0.000 3.564 409 I HA 0.086 4.257 4.170 0.001 0.000 0.294 409 I C 0.205 176.372 176.117 0.083 0.000 1.289 409 I CA 0.171 61.478 61.300 0.013 0.000 1.325 409 I CB 0.040 38.042 38.000 0.003 0.000 1.039 409 I HN -0.160 nan 8.210 nan 0.000 0.474 410 V N 2.067 122.015 119.914 0.058 0.000 2.483 410 V HA 0.297 4.418 4.120 0.001 0.000 0.297 410 V C -0.023 176.115 176.094 0.074 0.000 1.027 410 V CA -0.827 61.524 62.300 0.084 0.000 0.855 410 V CB 1.732 33.612 31.823 0.094 0.000 0.995 410 V HN 0.204 nan 8.190 nan 0.000 0.424 411 K N 3.606 124.053 120.400 0.079 0.000 2.382 411 K HA 0.227 4.548 4.320 0.001 0.000 0.275 411 K C 0.422 177.081 176.600 0.097 0.000 1.009 411 K CA -0.004 56.348 56.287 0.108 0.000 0.970 411 K CB 0.229 32.782 32.500 0.089 0.000 0.934 411 K HN 0.625 nan 8.250 nan 0.000 0.479 412 E N -0.726 119.565 120.200 0.152 0.000 2.440 412 E HA -0.240 4.110 4.350 0.001 0.000 0.246 412 E C -0.596 175.923 176.600 -0.136 0.000 1.165 412 E CA 0.954 57.355 56.400 0.002 0.000 0.726 412 E CB -1.879 27.868 29.700 0.079 0.000 1.271 412 E HN 0.726 nan 8.360 nan 0.000 0.397 413 A N 0.522 123.267 122.820 -0.125 0.000 2.540 413 A HA 0.318 4.639 4.320 0.001 0.000 0.239 413 A C 0.594 178.087 177.584 -0.152 0.000 1.061 413 A CA 0.297 52.280 52.037 -0.089 0.000 0.758 413 A CB 0.310 19.289 19.000 -0.036 0.000 0.991 413 A HN 0.275 nan 8.150 nan 0.000 0.502 414 L N 3.654 124.831 121.223 -0.076 0.000 2.366 414 L HA 0.329 4.669 4.340 0.001 0.000 0.266 414 L C 0.064 176.859 176.870 -0.126 0.000 1.010 414 L CA 0.037 54.822 54.840 -0.093 0.000 0.879 414 L CB 1.117 43.147 42.059 -0.050 0.000 1.228 414 L HN 0.837 nan 8.230 nan 0.000 0.439 415 M N 4.735 124.261 119.600 -0.124 0.000 2.261 415 M HA 0.332 4.812 4.480 0.001 0.000 0.349 415 M C -1.140 174.990 176.300 -0.283 0.000 1.305 415 M CA -0.502 54.699 55.300 -0.165 0.000 1.240 415 M CB 0.604 33.195 32.600 -0.015 0.000 1.394 415 M HN 0.220 nan 8.290 nan 0.000 0.438 416 V N 4.780 124.357 119.914 -0.562 0.000 2.383 416 V HA 0.353 4.474 4.120 0.001 0.000 0.275 416 V C -0.141 175.619 176.094 -0.558 0.000 1.036 416 V CA -0.457 61.458 62.300 -0.641 0.000 0.889 416 V CB 1.279 32.534 31.823 -0.947 0.000 0.985 416 V HN 0.767 nan 8.190 nan 0.000 0.459 417 E N 7.707 127.702 120.200 -0.341 0.000 2.325 417 E HA 0.355 4.706 4.350 0.001 0.000 0.248 417 E C -2.117 174.417 176.600 -0.111 0.000 0.912 417 E CA -1.688 54.582 56.400 -0.218 0.000 0.782 417 E CB 2.586 32.171 29.700 -0.192 0.000 1.264 417 E HN 0.432 nan 8.360 nan 0.000 0.417 418 P HA -0.077 nan 4.420 nan 0.000 0.224 418 P C 0.104 177.522 177.300 0.197 0.000 1.157 418 P CA 1.081 64.302 63.100 0.202 0.000 0.799 418 P CB -0.069 31.809 31.700 0.296 0.000 0.809 419 T N -1.272 113.357 114.554 0.125 0.000 0.541 419 T HA -0.135 4.216 4.350 0.001 0.000 0.774 419 T C 0.931 175.699 174.700 0.113 0.000 0.992 419 T CA 0.508 62.677 62.100 0.116 0.000 4.077 419 T CB -1.384 67.548 68.868 0.105 0.000 2.303 419 T HN 0.366 nan 8.240 nan 0.000 0.398 420 E N 0.612 120.871 120.200 0.099 0.000 2.358 420 E HA -0.064 4.287 4.350 0.001 0.000 0.195 420 E C 1.750 178.394 176.600 0.074 0.000 1.010 420 E CA 1.702 58.152 56.400 0.082 0.000 0.856 420 E CB -0.848 28.902 29.700 0.084 0.000 0.795 420 E HN 1.106 nan 8.360 nan 0.000 0.504 421 T N -1.209 113.401 114.554 0.094 0.000 3.148 421 T HA 0.065 4.415 4.350 0.001 0.000 0.253 421 T C 0.547 175.272 174.700 0.042 0.000 1.134 421 T CA -0.139 62.012 62.100 0.084 0.000 1.051 421 T CB 0.105 69.059 68.868 0.144 0.000 0.959 421 T HN -0.074 nan 8.240 nan 0.000 0.525 422 E N 1.513 121.733 120.200 0.033 0.000 2.277 422 E HA 0.648 4.998 4.350 0.001 0.000 0.274 422 E C -0.190 176.356 176.600 -0.091 0.000 1.022 422 E CA -0.428 55.938 56.400 -0.056 0.000 0.853 422 E CB 1.610 31.239 29.700 -0.118 0.000 1.086 422 E HN 0.447 nan 8.360 nan 0.000 0.397 423 A N 2.188 124.931 122.820 -0.127 0.000 2.286 423 A HA 0.157 4.477 4.320 0.001 0.000 0.286 423 A C 1.324 178.847 177.584 -0.102 0.000 1.097 423 A CA -0.291 51.686 52.037 -0.099 0.000 0.821 423 A CB 0.616 19.567 19.000 -0.082 0.000 1.076 423 A HN 0.705 nan 8.150 nan 0.000 0.490 424 K N 0.466 120.816 120.400 -0.084 0.000 2.034 424 K HA -0.227 4.094 4.320 0.001 0.000 0.214 424 K C 1.796 178.400 176.600 0.006 0.000 1.051 424 K CA 2.199 58.445 56.287 -0.067 0.000 0.931 424 K CB -0.114 32.308 32.500 -0.130 0.000 0.715 424 K HN 0.854 nan 8.250 nan 0.000 0.446 425 E N -0.216 119.978 120.200 -0.010 0.000 2.204 425 E HA -0.168 4.183 4.350 0.001 0.000 0.195 425 E C 1.603 178.212 176.600 0.016 0.000 0.990 425 E CA 1.654 58.065 56.400 0.017 0.000 0.821 425 E CB -0.528 29.177 29.700 0.007 0.000 0.750 425 E HN 0.282 nan 8.360 nan 0.000 0.477 426 T N 1.932 116.453 114.554 -0.054 0.000 2.857 426 T HA 0.046 4.397 4.350 0.001 0.000 0.266 426 T C 2.068 176.682 174.700 -0.143 0.000 1.048 426 T CA 0.937 62.966 62.100 -0.118 0.000 1.139 426 T CB -0.140 68.539 68.868 -0.315 0.000 0.874 426 T HN 0.115 nan 8.240 nan 0.000 0.455 427 L N 0.738 121.883 121.223 -0.130 0.000 2.046 427 L HA -0.087 4.253 4.340 0.001 0.000 0.208 427 L C 2.625 179.579 176.870 0.140 0.000 1.077 427 L CA 1.455 56.302 54.840 0.012 0.000 0.747 427 L CB -0.604 41.535 42.059 0.134 0.000 0.896 427 L HN 0.334 nan 8.230 nan 0.000 0.432 428 E N 0.344 120.618 120.200 0.123 0.000 2.106 428 E HA -0.160 4.190 4.350 0.001 0.000 0.192 428 E C 2.326 178.970 176.600 0.073 0.000 0.984 428 E CA 1.048 57.507 56.400 0.098 0.000 0.806 428 E CB -0.160 29.605 29.700 0.108 0.000 0.750 428 E HN 0.483 nan 8.360 nan 0.000 0.458 429 A N 0.917 123.805 122.820 0.114 0.000 1.930 429 A HA -0.159 4.161 4.320 0.001 0.000 0.217 429 A C 1.944 179.537 177.584 0.014 0.000 1.175 429 A CA 0.863 52.996 52.037 0.159 0.000 0.627 429 A CB -0.602 18.587 19.000 0.315 0.000 0.815 429 A HN 0.315 nan 8.150 nan 0.000 0.443 430 F N 1.021 120.872 119.950 -0.164 0.000 2.146 430 F HA -0.025 4.503 4.527 0.001 0.000 0.298 430 F C 2.483 178.087 175.800 -0.327 0.000 1.096 430 F CA 1.124 58.851 58.000 -0.456 0.000 1.275 430 F CB -0.417 38.582 39.000 -0.002 0.000 1.008 430 F HN 0.237 nan 8.300 nan 0.000 0.480 431 A N -0.296 122.462 122.820 -0.103 0.000 1.933 431 A HA -0.198 4.122 4.320 0.001 0.000 0.218 431 A C 2.049 179.503 177.584 -0.218 0.000 1.175 431 A CA 1.809 53.742 52.037 -0.173 0.000 0.628 431 A CB -0.850 18.119 19.000 -0.051 0.000 0.814 431 A HN 0.421 nan 8.150 nan 0.000 0.444 432 E N 0.066 120.171 120.200 -0.159 0.000 2.077 432 E HA -0.049 4.301 4.350 0.001 0.000 0.193 432 E C 2.133 178.629 176.600 -0.172 0.000 0.989 432 E CA 1.383 57.712 56.400 -0.117 0.000 0.800 432 E CB -0.455 29.219 29.700 -0.043 0.000 0.746 432 E HN 0.505 nan 8.360 nan 0.000 0.452 433 A N 0.250 122.886 122.820 -0.307 0.000 1.902 433 A HA -0.174 4.147 4.320 0.001 0.000 0.217 433 A C 2.135 179.517 177.584 -0.336 0.000 1.181 433 A CA 1.725 53.564 52.037 -0.331 0.000 0.623 433 A CB -0.424 18.182 19.000 -0.657 0.000 0.818 433 A HN 0.214 nan 8.150 nan 0.000 0.443 434 M N -0.461 118.839 119.600 -0.501 0.000 2.159 434 M HA -0.114 4.366 4.480 0.001 0.000 0.263 434 M C 2.277 178.539 176.300 -0.064 0.000 1.063 434 M CA 1.528 56.610 55.300 -0.363 0.000 1.110 434 M CB -1.677 30.555 32.600 -0.612 0.000 1.374 434 M HN 0.500 nan 8.290 nan 0.000 0.411 435 G N -0.105 108.644 108.800 -0.085 0.000 2.404 435 G HA2 -0.044 3.916 3.960 0.001 0.000 0.215 435 G HA3 -0.044 3.916 3.960 0.001 0.000 0.215 435 G C 1.662 176.511 174.900 -0.085 0.000 1.174 435 G CA 1.062 46.137 45.100 -0.041 0.000 0.780 435 G HN 0.530 nan 8.290 nan 0.000 0.537 436 A N 0.606 123.369 122.820 -0.095 0.000 1.940 436 A HA 0.043 4.364 4.320 0.001 0.000 0.219 436 A C 2.408 179.929 177.584 -0.105 0.000 1.176 436 A CA 1.293 53.271 52.037 -0.098 0.000 0.631 436 A CB -0.407 18.538 19.000 -0.092 0.000 0.814 436 A HN 0.367 nan 8.150 nan 0.000 0.446 437 L N -0.719 120.456 121.223 -0.080 0.000 2.191 437 L HA -0.135 4.205 4.340 0.001 0.000 0.212 437 L C 2.200 179.050 176.870 -0.033 0.000 1.103 437 L CA 0.716 55.543 54.840 -0.022 0.000 0.769 437 L CB -0.434 41.651 42.059 0.042 0.000 0.908 437 L HN 0.381 nan 8.230 nan 0.000 0.438 438 L N -0.544 120.579 121.223 -0.167 0.000 2.376 438 L HA -0.141 4.199 4.340 0.001 0.000 0.219 438 L C 2.021 178.847 176.870 -0.074 0.000 1.133 438 L CA 0.975 55.595 54.840 -0.366 0.000 0.816 438 L CB -0.299 41.426 42.059 -0.557 0.000 0.933 438 L HN 0.225 nan 8.230 nan 0.000 0.449 439 K N -0.474 119.896 120.400 -0.050 0.000 2.367 439 K HA 0.064 4.385 4.320 0.001 0.000 0.194 439 K C 0.316 176.905 176.600 -0.019 0.000 1.027 439 K CA -0.095 56.179 56.287 -0.021 0.000 1.075 439 K CB 0.407 32.869 32.500 -0.063 0.000 0.845 439 K HN -0.044 nan 8.250 nan 0.000 0.529 440 K N 2.218 122.608 120.400 -0.015 0.000 2.270 440 K HA 0.128 4.449 4.320 0.001 0.000 0.276 440 K C -2.421 174.240 176.600 0.100 0.000 1.023 440 K CA -2.117 54.131 56.287 -0.064 0.000 0.955 440 K CB 0.403 32.806 32.500 -0.160 0.000 0.975 440 K HN -0.097 nan 8.250 nan 0.000 0.471 441 P HA -0.008 nan 4.420 nan 0.000 0.268 441 P C -0.489 176.927 177.300 0.193 0.000 1.208 441 P CA -0.145 63.030 63.100 0.125 0.000 0.777 441 P CB 0.745 32.509 31.700 0.106 0.000 0.875 442 K N 1.570 122.033 120.400 0.104 0.000 2.044 442 K HA -0.215 4.105 4.320 0.001 0.000 0.210 442 K C 2.002 178.677 176.600 0.126 0.000 1.049 442 K CA 1.923 58.253 56.287 0.071 0.000 0.927 442 K CB -0.720 31.767 32.500 -0.021 0.000 0.713 442 K HN 0.551 nan 8.250 nan 0.000 0.443 443 E N -0.498 119.782 120.200 0.133 0.000 2.153 443 E HA -0.197 4.154 4.350 0.001 0.000 0.194 443 E C 1.754 178.484 176.600 0.216 0.000 0.988 443 E CA 0.865 57.347 56.400 0.138 0.000 0.811 443 E CB -0.148 29.620 29.700 0.114 0.000 0.746 443 E HN 0.488 nan 8.360 nan 0.000 0.466 444 W N 0.415 121.783 121.300 0.113 0.000 2.378 444 W HA -0.191 4.470 4.660 0.001 0.000 0.313 444 W C 1.805 178.458 176.519 0.223 0.000 1.197 444 W CA 0.930 58.390 57.345 0.192 0.000 1.304 444 W CB -0.330 29.208 29.460 0.130 0.000 1.148 444 W HN 0.121 nan 8.180 nan 0.000 0.494 445 L N 1.012 122.520 121.223 0.476 0.000 2.017 445 L HA -0.214 4.127 4.340 0.001 0.000 0.208 445 L C 2.258 179.155 176.870 0.045 0.000 1.073 445 L CA 2.118 57.133 54.840 0.292 0.000 0.745 445 L CB -1.367 40.901 42.059 0.349 0.000 0.894 445 L HN 0.098 nan 8.230 nan 0.000 0.432 446 E N -0.897 119.337 120.200 0.056 0.000 2.268 446 E HA -0.140 4.211 4.350 0.001 0.000 0.195 446 E C 0.999 177.551 176.600 -0.079 0.000 0.995 446 E CA 0.807 57.206 56.400 -0.003 0.000 0.836 446 E CB -0.098 29.613 29.700 0.018 0.000 0.763 446 E HN 0.525 nan 8.360 nan 0.000 0.491 447 N N 0.163 118.789 118.700 -0.123 0.000 2.203 447 N HA 0.132 4.873 4.740 0.001 0.000 0.207 447 N C -0.236 174.843 175.510 -0.719 0.000 1.130 447 N CA 0.025 52.938 53.050 -0.227 0.000 0.861 447 N CB 0.895 39.379 38.487 -0.006 0.000 1.005 447 N HN -0.012 nan 8.380 nan 0.000 0.507 448 A N 2.451 124.811 122.820 -0.767 0.000 2.351 448 A HA 0.448 4.768 4.320 0.001 0.000 0.257 448 A C -2.081 175.128 177.584 -0.626 0.000 1.087 448 A CA -0.964 50.427 52.037 -1.075 0.000 0.798 448 A CB 0.340 18.870 19.000 -0.783 0.000 1.033 448 A HN -0.026 nan 8.150 nan 0.000 0.488 449 P HA 0.368 nan 4.420 nan 0.000 0.281 449 P C -0.778 176.057 177.300 -0.774 0.000 1.281 449 P CA 0.125 62.875 63.100 -0.583 0.000 0.811 449 P CB 0.656 32.205 31.700 -0.251 0.000 1.154 450 Y N -2.002 118.208 120.300 -0.150 0.000 2.652 450 Y HA 0.143 4.693 4.550 0.001 0.000 0.274 450 Y C 2.359 178.233 175.900 -0.043 0.000 1.148 450 Y CA 0.551 58.590 58.100 -0.102 0.000 1.219 450 Y CB -0.267 38.130 38.460 -0.105 0.000 1.337 450 Y HN 0.148 nan 8.280 nan 0.000 0.490 451 S N -0.138 115.640 115.700 0.130 0.000 2.556 451 S HA 0.030 4.500 4.470 0.001 0.000 0.216 451 S C 0.821 175.444 174.600 0.038 0.000 0.970 451 S CA 0.302 58.553 58.200 0.086 0.000 0.912 451 S CB -0.488 62.770 63.200 0.098 0.000 0.790 451 S HN 0.447 nan 8.310 nan 0.000 0.504 452 T N 1.310 115.869 114.554 0.008 0.000 2.860 452 T HA 0.183 4.533 4.350 0.001 0.000 0.299 452 T C -1.469 173.226 174.700 -0.008 0.000 1.045 452 T CA -1.354 60.741 62.100 -0.009 0.000 1.071 452 T CB 0.150 68.998 68.868 -0.033 0.000 0.985 452 T HN -0.064 nan 8.240 nan 0.000 0.537 453 P HA -0.022 nan 4.420 nan 0.000 0.218 453 P C 0.212 177.509 177.300 -0.005 0.000 1.146 453 P CA 0.693 63.786 63.100 -0.011 0.000 0.820 453 P CB 0.099 31.778 31.700 -0.034 0.000 0.778 454 V N -0.985 118.920 119.914 -0.016 0.000 2.932 454 V HA 0.262 4.382 4.120 0.001 0.000 0.307 454 V C 0.354 176.423 176.094 -0.043 0.000 1.147 454 V CA -0.915 61.375 62.300 -0.017 0.000 0.951 454 V CB 3.184 35.001 31.823 -0.010 0.000 1.031 454 V HN -0.119 nan 8.190 nan 0.000 0.426 455 R N 1.975 122.443 120.500 -0.054 0.000 2.524 455 R HA 0.567 4.907 4.340 0.001 0.000 0.236 455 R C -0.021 176.222 176.300 -0.095 0.000 1.240 455 R CA -0.956 55.082 56.100 -0.103 0.000 1.111 455 R CB 0.490 30.720 30.300 -0.116 0.000 1.436 455 R HN 0.554 nan 8.270 nan 0.000 0.573 456 R N 1.060 121.484 120.500 -0.126 0.000 2.523 456 R HA -0.049 4.291 4.340 0.001 0.000 0.281 456 R C -0.174 176.092 176.300 -0.057 0.000 0.969 456 R CA 0.450 56.494 56.100 -0.093 0.000 1.093 456 R CB -0.099 30.137 30.300 -0.105 0.000 0.917 456 R HN 0.299 nan 8.270 nan 0.000 0.408 457 L N 1.669 122.869 121.223 -0.038 0.000 2.379 457 L HA 0.141 4.481 4.340 0.001 0.000 0.269 457 L C 0.619 177.479 176.870 -0.016 0.000 1.084 457 L CA -0.613 54.215 54.840 -0.020 0.000 0.802 457 L CB 0.913 42.966 42.059 -0.009 0.000 1.175 457 L HN 0.481 nan 8.230 nan 0.000 0.448 458 D N 1.644 122.039 120.400 -0.007 0.000 2.435 458 D HA 0.019 4.660 4.640 0.001 0.000 0.230 458 D C 0.862 177.161 176.300 -0.002 0.000 1.215 458 D CA 0.203 54.201 54.000 -0.004 0.000 0.947 458 D CB 0.702 41.506 40.800 0.006 0.000 1.048 458 D HN 0.489 nan 8.370 nan 0.000 0.512 459 E N 2.021 122.216 120.200 -0.009 0.000 2.106 459 E HA -0.154 4.196 4.350 0.001 0.000 0.192 459 E C 1.662 178.253 176.600 -0.015 0.000 0.984 459 E CA 0.522 56.916 56.400 -0.011 0.000 0.806 459 E CB 0.329 30.019 29.700 -0.016 0.000 0.750 459 E HN 0.392 nan 8.360 nan 0.000 0.458 460 L N 0.963 122.175 121.223 -0.019 0.000 2.017 460 L HA -0.193 4.147 4.340 0.001 0.000 0.208 460 L C 2.486 179.338 176.870 -0.031 0.000 1.073 460 L CA 1.641 56.464 54.840 -0.029 0.000 0.745 460 L CB -0.683 41.360 42.059 -0.026 0.000 0.894 460 L HN 0.038 nan 8.230 nan 0.000 0.432 461 R N -0.349 120.151 120.500 0.000 0.000 2.081 461 R HA -0.172 4.169 4.340 0.001 0.000 0.235 461 R C 2.166 178.483 176.300 0.028 0.000 1.131 461 R CA 1.484 57.605 56.100 0.036 0.000 0.960 461 R CB -0.278 30.060 30.300 0.063 0.000 0.856 461 R HN 0.328 nan 8.270 nan 0.000 0.436 462 A N 0.831 123.660 122.820 0.015 0.000 2.019 462 A HA -0.125 4.196 4.320 0.001 0.000 0.219 462 A C 1.699 179.281 177.584 -0.003 0.000 1.164 462 A CA 1.466 53.512 52.037 0.015 0.000 0.644 462 A CB -0.401 18.606 19.000 0.012 0.000 0.805 462 A HN 0.468 nan 8.150 nan 0.000 0.449 463 N N -0.863 117.822 118.700 -0.026 0.000 2.402 463 N HA -0.029 4.711 4.740 0.001 0.000 0.174 463 N C 1.371 176.830 175.510 -0.084 0.000 1.027 463 N CA 0.628 53.653 53.050 -0.042 0.000 0.891 463 N CB -0.020 38.442 38.487 -0.041 0.000 1.016 463 N HN 0.280 nan 8.380 nan 0.000 0.439 464 K N 0.510 120.823 120.400 -0.146 0.000 2.098 464 K HA 0.034 4.354 4.320 0.001 0.000 0.203 464 K C 0.236 176.576 176.600 -0.434 0.000 1.051 464 K CA 0.971 57.068 56.287 -0.317 0.000 0.957 464 K CB -0.085 32.152 32.500 -0.438 0.000 0.738 464 K HN 0.271 nan 8.250 nan 0.000 0.447 465 H N 1.113 120.178 119.070 -0.007 0.000 2.317 465 H HA 0.244 4.800 4.556 0.001 0.000 0.231 465 H C -2.295 173.028 175.328 -0.008 0.000 1.442 465 H CA -2.276 53.767 56.048 -0.008 0.000 1.336 465 H CB 0.322 30.078 29.762 -0.010 0.000 1.533 465 H HN 0.085 nan 8.280 nan 0.000 0.522 466 P HA 0.102 nan 4.420 nan 0.000 0.271 466 P C -0.033 177.292 177.300 0.041 0.000 1.220 466 P CA -0.236 62.890 63.100 0.043 0.000 0.768 466 P CB 1.621 33.333 31.700 0.021 0.000 0.848 467 K N 3.535 123.954 120.400 0.030 0.000 2.464 467 K HA 0.215 4.536 4.320 0.001 0.000 0.252 467 K C 0.294 176.904 176.600 0.016 0.000 1.000 467 K CA -0.653 55.641 56.287 0.013 0.000 0.951 467 K CB 0.484 32.982 32.500 -0.003 0.000 1.183 467 K HN 0.144 nan 8.250 nan 0.000 0.445 468 L N 2.248 123.482 121.223 0.019 0.000 2.509 468 L HA 0.082 4.422 4.340 0.001 0.000 0.222 468 L C 0.955 177.846 176.870 0.034 0.000 1.123 468 L CA 0.756 55.613 54.840 0.029 0.000 0.856 468 L CB -0.261 41.816 42.059 0.030 0.000 0.985 468 L HN 0.767 nan 8.230 nan 0.000 0.456 469 T N -7.074 107.488 114.554 0.014 0.000 2.843 469 T HA 0.223 4.574 4.350 0.001 0.000 0.302 469 T C 0.581 175.227 174.700 -0.090 0.000 1.232 469 T CA -0.551 61.549 62.100 -0.000 0.000 1.009 469 T CB 0.856 69.750 68.868 0.043 0.000 1.254 469 T HN -0.041 nan 8.240 nan 0.000 0.504 470 Y N 0.841 120.902 120.300 -0.399 0.000 2.224 470 Y HA 0.034 4.584 4.550 0.001 0.000 0.289 470 Y C 1.375 176.897 175.900 -0.630 0.000 1.146 470 Y CA 1.288 59.014 58.100 -0.624 0.000 1.182 470 Y CB -0.410 37.324 38.460 -1.211 0.000 0.983 470 Y HN 0.656 nan 8.280 nan 0.000 0.524 471 F N 0.080 119.915 119.950 -0.192 0.000 2.664 471 F HA 0.089 4.616 4.527 0.001 0.000 0.296 471 F C 0.956 176.664 175.800 -0.153 0.000 1.125 471 F CA 0.855 58.737 58.000 -0.196 0.000 1.444 471 F CB -0.728 38.207 39.000 -0.109 0.000 1.114 471 F HN -0.076 nan 8.300 nan 0.000 0.576 472 D N 1.640 122.043 120.400 0.004 0.000 2.704 472 D HA -0.208 4.432 4.640 0.001 0.000 0.232 472 D C -0.142 176.172 176.300 0.023 0.000 1.183 472 D CA 0.328 54.325 54.000 -0.005 0.000 0.647 472 D CB -0.634 40.133 40.800 -0.055 0.000 1.013 472 D HN 0.310 nan 8.370 nan 0.000 0.415 473 E N 0.059 120.291 120.200 0.053 0.000 2.349 473 E HA 0.541 4.891 4.350 0.001 0.000 0.262 473 E C 1.355 177.967 176.600 0.019 0.000 1.088 473 E CA 0.210 56.630 56.400 0.033 0.000 0.899 473 E CB 0.953 30.672 29.700 0.030 0.000 1.044 473 E HN 0.579 nan 8.360 nan 0.000 0.420 474 G N 0.000 108.805 108.800 0.009 0.000 5.446 474 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 474 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 474 G CA 0.000 45.104 45.100 0.007 0.000 0.502 474 G HN 0.000 nan 8.290 nan 0.000 0.925